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 3mly_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NMVSWYQQHP GTAPKLLIYE DATA SEQUENCE NSKRPSGIPD RFSGSRSGTS ATLGIIGLQT GDEAEYYcAT WDGSRTVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVRAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.036 176.000 0.059 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 2 S N 0.039 115.764 115.700 0.042 0.000 3.232 2 S HA -0.161 4.311 4.470 0.003 0.000 0.706 2 S C 0.745 175.359 174.600 0.024 0.000 0.765 2 S CA 0.519 58.738 58.200 0.032 0.000 1.402 2 S CB -0.777 62.447 63.200 0.039 0.000 1.062 2 S HN 0.958 nan 8.310 nan 0.000 0.744 3 V N 3.191 123.109 119.914 0.007 0.000 0.565 3 V HA -0.361 3.761 4.120 0.003 0.000 0.092 3 V C 1.103 177.193 176.094 -0.007 0.000 1.978 3 V CA 2.324 64.618 62.300 -0.010 0.000 3.460 3 V CB -1.475 30.329 31.823 -0.032 0.000 0.751 3 V HN 0.928 nan 8.190 nan 0.000 0.781 4 L N 0.966 122.191 121.223 0.003 0.000 2.289 4 L HA 0.592 4.934 4.340 0.003 0.000 0.285 4 L C 0.055 176.944 176.870 0.031 0.000 1.049 4 L CA 0.105 54.948 54.840 0.004 0.000 0.804 4 L CB 1.636 43.685 42.059 -0.016 0.000 1.195 4 L HN 0.293 nan 8.230 nan 0.000 0.428 5 T N 3.002 117.574 114.554 0.031 0.000 2.772 5 T HA 0.407 4.758 4.350 0.003 0.000 0.288 5 T C -0.357 174.378 174.700 0.059 0.000 0.994 5 T CA -0.535 61.591 62.100 0.043 0.000 0.951 5 T CB 1.329 70.217 68.868 0.032 0.000 0.933 5 T HN 0.498 nan 8.240 nan 0.000 0.447 6 Q N 3.101 122.943 119.800 0.070 0.000 2.348 6 Q HA 0.466 4.808 4.340 0.003 0.000 0.271 6 Q C -2.391 173.644 176.000 0.058 0.000 1.067 6 Q CA -2.429 53.428 55.803 0.089 0.000 0.839 6 Q CB 1.833 30.639 28.738 0.114 0.000 1.354 6 Q HN 0.382 nan 8.270 nan 0.000 0.447 7 P HA 0.042 nan 4.420 nan 0.000 0.271 7 P C -2.235 175.069 177.300 0.008 0.000 1.218 7 P CA -1.119 61.992 63.100 0.018 0.000 0.780 7 P CB 0.612 32.315 31.700 0.005 0.000 0.901 8 P HA -0.082 nan 4.420 nan 0.000 0.221 8 P C 0.412 177.694 177.300 -0.030 0.000 1.150 8 P CA 1.143 64.234 63.100 -0.015 0.000 0.800 8 P CB 0.264 31.952 31.700 -0.020 0.000 0.787 12 S N 3.464 119.110 115.700 -0.089 0.000 2.570 12 S HA 1.049 5.521 4.470 0.003 0.000 0.270 12 S C -0.704 173.863 174.600 -0.056 0.000 1.149 12 S CA -0.020 58.134 58.200 -0.077 0.000 0.837 12 S CB 1.933 65.068 63.200 -0.109 0.000 1.124 12 S HN 2.551 nan 8.310 nan 0.000 0.465 13 A N 0.637 123.437 122.820 -0.034 0.000 2.586 13 A HA 0.935 5.257 4.320 0.003 0.000 0.290 13 A C -0.397 177.190 177.584 0.004 0.000 1.086 13 A CA -0.508 51.516 52.037 -0.022 0.000 0.665 13 A CB 0.380 19.355 19.000 -0.043 0.000 1.279 13 A HN 2.087 nan 8.150 nan 0.000 0.423 14 A N 0.775 123.600 122.820 0.008 0.000 2.287 14 A HA 0.798 5.120 4.320 0.003 0.000 0.273 14 A C -2.504 175.087 177.584 0.011 0.000 1.091 14 A CA -1.564 50.487 52.037 0.024 0.000 0.817 14 A CB -0.422 18.592 19.000 0.023 0.000 1.069 14 A HN 0.539 nan 8.150 nan 0.000 0.492 15 P HA 0.223 nan 4.420 nan 0.000 0.266 15 P C 0.907 178.203 177.300 -0.006 0.000 1.195 15 P CA 1.637 64.743 63.100 0.010 0.000 0.768 15 P CB 0.654 32.366 31.700 0.021 0.000 0.838 16 G N 1.120 109.908 108.800 -0.021 0.000 2.205 16 G HA2 -0.244 3.718 3.960 0.003 0.000 0.261 16 G HA3 -0.244 3.718 3.960 0.003 0.000 0.261 16 G C 0.288 175.162 174.900 -0.043 0.000 0.980 16 G CA 0.038 45.120 45.100 -0.031 0.000 0.632 16 G HN 0.594 nan 8.290 nan 0.000 0.533 17 Q N 0.016 119.790 119.800 -0.043 0.000 2.204 17 Q HA 0.638 4.980 4.340 0.003 0.000 0.175 17 Q C 0.452 176.405 176.000 -0.078 0.000 1.020 17 Q CA -0.253 55.519 55.803 -0.052 0.000 1.078 17 Q CB 0.669 29.384 28.738 -0.039 0.000 1.228 17 Q HN 0.571 nan 8.270 nan 0.000 0.550 18 K N -1.201 119.149 120.400 -0.084 0.000 2.444 18 K HA 0.729 5.051 4.320 0.003 0.000 0.252 18 K C -0.964 175.569 176.600 -0.112 0.000 0.993 18 K CA -0.828 55.391 56.287 -0.114 0.000 0.847 18 K CB 1.874 34.304 32.500 -0.116 0.000 1.340 18 K HN 0.432 nan 8.250 nan 0.000 0.446 19 V N -2.694 117.134 119.914 -0.144 0.000 3.130 19 V HA 0.681 4.803 4.120 0.003 0.000 0.310 19 V C -1.062 174.934 176.094 -0.163 0.000 1.158 19 V CA -0.598 61.618 62.300 -0.139 0.000 1.029 19 V CB 1.885 33.618 31.823 -0.149 0.000 1.057 19 V HN 0.902 nan 8.190 nan 0.000 0.436 20 T N 2.869 117.339 114.554 -0.140 0.000 2.861 20 T HA 0.746 5.098 4.350 0.003 0.000 0.287 20 T C -0.669 173.952 174.700 -0.132 0.000 1.003 20 T CA -0.167 61.846 62.100 -0.145 0.000 0.977 20 T CB 1.287 70.096 68.868 -0.099 0.000 0.996 20 T HN 0.692 nan 8.240 nan 0.000 0.448 21 I N 3.066 123.537 120.570 -0.164 0.000 2.410 21 I HA 0.337 4.509 4.170 0.003 0.000 0.286 21 I C 0.488 176.638 176.117 0.055 0.000 1.009 21 I CA -0.731 60.524 61.300 -0.075 0.000 1.111 21 I CB 1.776 39.707 38.000 -0.115 0.000 1.262 21 I HN 0.649 nan 8.210 nan 0.000 0.443 22 S N 4.562 120.333 115.700 0.118 0.000 2.610 22 S HA 0.527 4.999 4.470 0.003 0.000 0.273 22 S C -0.474 174.289 174.600 0.272 0.000 1.274 22 S CA -0.639 57.669 58.200 0.179 0.000 1.023 22 S CB 1.850 65.106 63.200 0.093 0.000 0.962 22 S HN 0.743 nan 8.310 nan 0.000 0.523 23 c N 2.852 121.608 118.600 0.261 0.000 2.571 23 c HA 0.723 5.295 4.570 0.003 0.000 0.343 23 c C -0.167 173.973 174.090 0.082 0.000 1.082 23 c CA -0.362 56.057 56.329 0.151 0.000 1.339 23 c CB 0.065 42.604 42.510 0.048 0.000 1.893 23 c HN 0.984 nan 8.230 nan 0.000 0.445 24 S N 3.947 119.680 115.700 0.054 0.000 2.451 24 S HA 0.878 5.350 4.470 0.003 0.000 0.301 24 S C 0.369 174.979 174.600 0.016 0.000 1.116 24 S CA 0.498 58.720 58.200 0.037 0.000 1.093 24 S CB 1.141 64.362 63.200 0.036 0.000 1.017 24 S HN 1.242 nan 8.310 nan 0.000 0.482 25 G N 2.128 110.934 108.800 0.009 0.000 3.253 25 G HA2 0.564 4.526 3.960 0.003 0.000 0.175 25 G HA3 0.564 4.526 3.960 0.003 0.000 0.175 25 G C 0.364 175.262 174.900 -0.003 0.000 1.098 25 G CA 0.266 45.363 45.100 -0.004 0.000 0.790 25 G HN 1.158 nan 8.290 nan 0.000 0.648 26 S N -1.326 114.369 115.700 -0.008 0.000 3.770 26 S HA 0.128 4.600 4.470 0.003 0.000 0.238 26 S C 1.371 175.969 174.600 -0.003 0.000 1.143 26 S CA 1.565 59.762 58.200 -0.006 0.000 0.869 26 S CB -0.294 62.898 63.200 -0.013 0.000 1.057 26 S HN 1.471 nan 8.310 nan 0.000 0.507 27 N N 3.039 121.725 118.700 -0.022 0.000 3.070 27 N HA -0.341 4.401 4.740 0.003 0.000 0.180 27 N C 0.967 176.481 175.510 0.006 0.000 0.295 27 N CA 2.257 55.294 53.050 -0.023 0.000 1.944 27 N CB -2.028 36.422 38.487 -0.061 0.000 1.313 27 N HN 0.510 nan 8.380 nan 0.000 0.398 28 I N 0.779 121.346 120.570 -0.005 0.000 2.361 28 I HA -0.123 4.049 4.170 0.003 0.000 0.251 28 I C 2.693 178.822 176.117 0.021 0.000 1.133 28 I CA 1.653 62.956 61.300 0.006 0.000 1.413 28 I CB -1.001 37.000 38.000 0.001 0.000 1.073 28 I HN 0.649 nan 8.210 nan 0.000 0.424 29 G N 0.632 109.443 108.800 0.018 0.000 2.418 29 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 29 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 29 G C 1.390 176.308 174.900 0.029 0.000 1.158 29 G CA 1.010 46.124 45.100 0.022 0.000 0.771 29 G HN 0.461 nan 8.290 nan 0.000 0.545 30 N N -0.414 118.309 118.700 0.037 0.000 2.356 30 N HA 0.089 4.831 4.740 0.003 0.000 0.178 30 N C -0.102 175.445 175.510 0.062 0.000 1.075 30 N CA -0.167 52.913 53.050 0.050 0.000 0.889 30 N CB 0.367 38.893 38.487 0.064 0.000 0.999 30 N HN 0.136 nan 8.380 nan 0.000 0.464 31 N N 0.229 118.968 118.700 0.066 0.000 2.357 31 N HA 0.313 5.055 4.740 0.003 0.000 0.284 31 N C -1.138 174.405 175.510 0.054 0.000 1.236 31 N CA -0.427 52.668 53.050 0.075 0.000 0.774 31 N CB 2.019 40.589 38.487 0.137 0.000 1.534 31 N HN -0.112 nan 8.380 nan 0.000 0.478 32 M N 1.462 121.093 119.600 0.052 0.000 2.211 32 M HA 0.262 4.744 4.480 0.003 0.000 0.356 32 M C -0.075 176.249 176.300 0.040 0.000 1.216 32 M CA -0.518 54.811 55.300 0.049 0.000 1.134 32 M CB 0.934 33.568 32.600 0.057 0.000 1.564 32 M HN 0.065 nan 8.290 nan 0.000 0.463 33 V N 2.806 122.738 119.914 0.030 0.000 2.509 33 V HA 0.352 4.474 4.120 0.003 0.000 0.284 33 V C 0.355 176.444 176.094 -0.009 0.000 1.047 33 V CA -0.379 61.902 62.300 -0.033 0.000 0.952 33 V CB 1.490 33.278 31.823 -0.060 0.000 0.988 33 V HN 1.041 nan 8.190 nan 0.000 0.469 34 S N 3.008 118.659 115.700 -0.082 0.000 2.607 34 S HA 0.801 5.273 4.470 0.003 0.000 0.303 34 S C -1.452 172.998 174.600 -0.251 0.000 1.086 34 S CA -0.787 57.380 58.200 -0.055 0.000 0.995 34 S CB 1.594 64.800 63.200 0.010 0.000 1.084 34 S HN 0.554 nan 8.310 nan 0.000 0.507 35 W N -0.045 121.078 121.300 -0.295 0.000 2.864 35 W HA 0.680 5.341 4.660 0.002 0.000 0.343 35 W C -1.566 174.590 176.519 -0.605 0.000 1.109 35 W CA -0.634 56.594 57.345 -0.195 0.000 1.192 35 W CB 1.451 30.902 29.460 -0.015 0.000 1.426 35 W HN 0.673 nan 8.180 nan 0.000 0.529 36 Y N 0.769 121.343 120.300 0.457 0.000 2.512 36 Y HA 0.376 4.927 4.550 0.002 0.000 0.348 36 Y C -0.211 175.800 175.900 0.186 0.000 0.990 36 Y CA -1.423 56.845 58.100 0.279 0.000 1.033 36 Y CB 2.143 40.756 38.460 0.255 0.000 1.259 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.907 122.755 119.800 0.080 0.000 2.307 37 Q HA 0.373 4.715 4.340 0.003 0.000 0.262 37 Q C -1.435 174.422 176.000 -0.238 0.000 0.961 37 Q CA -0.775 54.829 55.803 -0.332 0.000 0.882 37 Q CB 1.638 30.151 28.738 -0.375 0.000 1.264 37 Q HN 0.816 nan 8.270 nan 0.000 0.446 38 Q N 3.770 123.374 119.800 -0.325 0.000 2.320 38 Q HA 0.255 4.597 4.340 0.003 0.000 0.268 38 Q C -1.356 174.502 176.000 -0.237 0.000 1.023 38 Q CA -0.680 55.032 55.803 -0.152 0.000 0.744 38 Q CB 1.045 29.819 28.738 0.061 0.000 1.246 38 Q HN 0.692 nan 8.270 nan 0.000 0.462 39 H N 4.125 123.178 119.070 -0.027 0.000 2.582 39 H HA 0.251 4.812 4.556 0.009 0.000 0.345 39 H C -2.100 173.236 175.328 0.014 0.000 1.104 39 H CA -1.693 54.352 56.048 -0.004 0.000 1.390 39 H CB 0.898 30.665 29.762 0.008 0.000 1.461 39 H HN 0.505 nan 8.280 nan 0.000 0.551 40 P HA -0.035 nan 4.420 nan 0.000 0.262 40 P C 0.860 178.209 177.300 0.081 0.000 1.182 40 P CA 0.741 63.899 63.100 0.096 0.000 0.761 40 P CB 0.484 32.241 31.700 0.095 0.000 0.795 41 G N 1.661 110.495 108.800 0.056 0.000 2.159 41 G HA2 -0.193 3.768 3.960 0.003 0.000 0.256 41 G HA3 -0.193 3.768 3.960 0.003 0.000 0.256 41 G C 0.204 175.126 174.900 0.037 0.000 0.977 41 G CA 0.478 45.602 45.100 0.040 0.000 0.652 41 G HN 0.950 nan 8.290 nan 0.000 0.531 42 T N -2.482 112.101 114.554 0.049 0.000 2.916 42 T HA 0.876 5.228 4.350 0.003 0.000 0.292 42 T C 0.318 175.033 174.700 0.025 0.000 1.064 42 T CA 0.408 62.534 62.100 0.044 0.000 1.011 42 T CB 2.044 70.957 68.868 0.076 0.000 1.152 42 T HN 1.784 nan 8.240 nan 0.000 0.510 43 A N 2.126 124.954 122.820 0.014 0.000 2.483 43 A HA 0.573 4.895 4.320 0.003 0.000 0.238 43 A C -2.257 175.333 177.584 0.009 0.000 1.070 43 A CA -1.080 50.952 52.037 -0.008 0.000 0.770 43 A CB -1.107 17.890 19.000 -0.005 0.000 1.008 43 A HN 0.735 nan 8.150 nan 0.000 0.497 44 P HA 0.139 nan 4.420 nan 0.000 0.266 44 P C -0.540 176.837 177.300 0.127 0.000 1.195 44 P CA 0.194 63.320 63.100 0.043 0.000 0.768 44 P CB 0.401 32.063 31.700 -0.064 0.000 0.838 45 K N 2.975 123.479 120.400 0.172 0.000 2.323 45 K HA 0.351 4.673 4.320 0.003 0.000 0.259 45 K C -0.735 175.992 176.600 0.212 0.000 0.947 45 K CA -1.028 55.354 56.287 0.159 0.000 0.819 45 K CB 0.712 33.252 32.500 0.067 0.000 1.109 45 K HN 0.245 nan 8.250 nan 0.000 0.429 46 L N 5.720 127.063 121.223 0.200 0.000 2.534 46 L HA 0.025 4.367 4.340 0.003 0.000 0.271 46 L C 0.115 176.959 176.870 -0.044 0.000 1.178 46 L CA 0.733 55.583 54.840 0.016 0.000 0.907 46 L CB 0.280 42.378 42.059 0.066 0.000 1.164 46 L HN 0.887 nan 8.230 nan 0.000 0.482 47 L N 5.010 126.162 121.223 -0.118 0.000 2.433 47 L HA 0.314 4.656 4.340 0.003 0.000 0.200 47 L C -0.032 176.827 176.870 -0.017 0.000 1.059 47 L CA 0.109 54.888 54.840 -0.101 0.000 0.835 47 L CB 0.420 42.419 42.059 -0.100 0.000 1.076 47 L HN 0.477 nan 8.230 nan 0.000 0.481 48 I N -0.736 119.860 120.570 0.043 0.000 2.722 48 I HA 0.275 4.446 4.170 0.003 0.000 0.295 48 I C -1.208 175.006 176.117 0.163 0.000 1.161 48 I CA -0.562 60.798 61.300 0.100 0.000 1.032 48 I CB 1.932 40.042 38.000 0.183 0.000 1.244 48 I HN 0.005 nan 8.210 nan 0.000 0.421 49 Y N 1.225 121.546 120.300 0.035 0.000 2.581 49 Y HA 0.571 5.123 4.550 0.002 0.000 0.345 49 Y C 0.019 175.946 175.900 0.045 0.000 1.036 49 Y CA -1.214 56.902 58.100 0.025 0.000 1.042 49 Y CB 1.166 39.630 38.460 0.006 0.000 1.289 49 Y HN 0.694 nan 8.280 nan 0.000 0.471 50 E N 2.605 122.897 120.200 0.155 0.000 2.297 50 E HA -0.342 4.010 4.350 0.003 0.000 0.228 50 E C -0.113 176.488 176.600 0.001 0.000 1.213 50 E CA 0.817 57.254 56.400 0.062 0.000 0.712 50 E CB -1.226 28.508 29.700 0.055 0.000 1.202 50 E HN 0.843 nan 8.360 nan 0.000 0.376 51 N N -2.375 116.359 118.700 0.056 0.000 1.904 51 N HA -0.276 4.466 4.740 0.003 0.000 0.217 51 N C 0.967 176.523 175.510 0.076 0.000 1.020 51 N CA 2.642 55.746 53.050 0.090 0.000 3.606 51 N CB -1.562 36.961 38.487 0.059 0.000 0.733 51 N HN 0.577 nan 8.380 nan 0.000 0.351 52 S N -1.798 113.885 115.700 -0.029 0.000 2.820 52 S HA 0.276 4.748 4.470 0.003 0.000 0.265 52 S C 0.023 174.538 174.600 -0.143 0.000 1.043 52 S CA -0.475 57.690 58.200 -0.058 0.000 1.245 52 S CB 1.299 64.474 63.200 -0.043 0.000 1.187 52 S HN 0.245 nan 8.310 nan 0.000 0.673 53 K N 1.653 121.869 120.400 -0.307 0.000 2.174 53 K HA 0.474 4.796 4.320 0.003 0.000 0.275 53 K C -0.487 175.862 176.600 -0.419 0.000 1.015 53 K CA -0.381 55.616 56.287 -0.483 0.000 0.933 53 K CB 1.022 32.950 32.500 -0.953 0.000 1.025 53 K HN 0.166 nan 8.250 nan 0.000 0.463 54 R N 2.826 123.214 120.500 -0.188 0.000 2.338 54 R HA 0.285 4.627 4.340 0.003 0.000 0.317 54 R C -2.227 174.159 176.300 0.143 0.000 0.968 54 R CA -1.922 54.175 56.100 -0.004 0.000 0.849 54 R CB 0.999 31.316 30.300 0.028 0.000 1.128 54 R HN 0.464 nan 8.270 nan 0.000 0.448 55 P HA -0.047 nan 4.420 nan 0.000 0.271 55 P C -0.244 177.134 177.300 0.129 0.000 1.233 55 P CA -0.296 62.953 63.100 0.249 0.000 0.789 55 P CB 0.657 32.458 31.700 0.168 0.000 0.951 56 S N -0.094 115.666 115.700 0.100 0.000 2.546 56 S HA 0.328 4.799 4.470 0.003 0.000 0.290 56 S C 1.392 176.028 174.600 0.060 0.000 1.290 56 S CA 1.042 59.285 58.200 0.070 0.000 1.069 56 S CB -1.231 62.003 63.200 0.055 0.000 0.846 56 S HN 0.900 nan 8.310 nan 0.000 0.495 57 G N 3.809 112.645 108.800 0.059 0.000 2.213 57 G HA2 -0.180 3.782 3.960 0.003 0.000 0.236 57 G HA3 -0.180 3.782 3.960 0.003 0.000 0.236 57 G C 0.035 174.974 174.900 0.066 0.000 0.991 57 G CA 0.023 45.158 45.100 0.058 0.000 0.629 57 G HN 0.667 nan 8.290 nan 0.000 0.517 58 I N 3.351 123.961 120.570 0.067 0.000 2.315 58 I HA 0.340 4.512 4.170 0.003 0.000 0.291 58 I C -1.574 174.630 176.117 0.145 0.000 1.006 58 I CA -2.784 58.561 61.300 0.076 0.000 1.265 58 I CB 0.680 38.690 38.000 0.017 0.000 1.387 58 I HN -0.014 nan 8.210 nan 0.000 0.475 59 P HA 0.126 nan 4.420 nan 0.000 0.274 59 P C 0.034 177.447 177.300 0.188 0.000 1.231 59 P CA -0.236 62.977 63.100 0.189 0.000 0.790 59 P CB 0.763 32.573 31.700 0.184 0.000 0.951 60 D N 0.825 121.277 120.400 0.086 0.000 2.392 60 D HA -0.143 4.499 4.640 0.003 0.000 0.228 60 D C 1.354 177.649 176.300 -0.009 0.000 1.003 60 D CA 0.774 54.800 54.000 0.044 0.000 0.917 60 D CB -0.434 40.374 40.800 0.013 0.000 0.890 60 D HN 0.297 nan 8.370 nan 0.000 0.532 61 R N -0.672 119.795 120.500 -0.054 0.000 2.152 61 R HA 0.025 4.367 4.340 0.003 0.000 0.232 61 R C 0.017 176.095 176.300 -0.370 0.000 1.117 61 R CA 0.466 56.420 56.100 -0.243 0.000 0.981 61 R CB -0.224 29.851 30.300 -0.376 0.000 0.870 61 R HN 0.246 nan 8.270 nan 0.000 0.451 62 F N 0.643 120.553 119.950 -0.066 0.000 2.408 62 F HA 0.190 4.718 4.527 0.001 0.000 0.344 62 F C 0.539 176.267 175.800 -0.119 0.000 1.112 62 F CA -0.555 57.381 58.000 -0.106 0.000 1.096 62 F CB 1.576 40.535 39.000 -0.068 0.000 1.129 62 F HN -0.140 nan 8.300 nan 0.000 0.486 63 S N 1.509 117.200 115.700 -0.015 0.000 2.546 63 S HA 0.934 5.406 4.470 0.003 0.000 0.274 63 S C -0.710 173.804 174.600 -0.143 0.000 1.121 63 S CA -0.803 57.358 58.200 -0.065 0.000 0.887 63 S CB 1.822 64.976 63.200 -0.076 0.000 1.094 63 S HN 0.936 nan 8.310 nan 0.000 0.474 64 G N 0.400 109.138 108.800 -0.103 0.000 2.574 64 G HA2 0.776 4.738 3.960 0.003 0.000 0.299 64 G HA3 0.776 4.738 3.960 0.003 0.000 0.299 64 G C -0.865 174.031 174.900 -0.006 0.000 1.298 64 G CA -0.557 44.488 45.100 -0.091 0.000 0.952 64 G HN 1.654 nan 8.290 nan 0.000 0.477 65 S N 0.072 115.801 115.700 0.048 0.000 2.570 65 S HA 0.779 5.251 4.470 0.003 0.000 0.270 65 S C -1.239 173.424 174.600 0.106 0.000 1.149 65 S CA -1.038 57.195 58.200 0.055 0.000 0.837 65 S CB 2.578 65.788 63.200 0.017 0.000 1.124 65 S HN 0.699 nan 8.310 nan 0.000 0.465 66 R N 0.640 121.187 120.500 0.079 0.000 2.561 66 R HA 0.684 5.026 4.340 0.003 0.000 0.297 66 R C -1.586 174.746 176.300 0.053 0.000 0.969 66 R CA -0.338 55.811 56.100 0.082 0.000 0.879 66 R CB 1.989 32.333 30.300 0.072 0.000 1.178 66 R HN 0.793 nan 8.270 nan 0.000 0.445 67 S N 1.997 117.728 115.700 0.051 0.000 2.736 67 S HA 0.540 5.012 4.470 0.003 0.000 0.285 67 S C 0.245 174.864 174.600 0.033 0.000 1.163 67 S CA 0.524 58.745 58.200 0.035 0.000 1.025 67 S CB 1.028 64.245 63.200 0.029 0.000 1.030 67 S HN 0.989 nan 8.310 nan 0.000 0.486 68 G N 3.804 112.620 108.800 0.026 0.000 2.596 68 G HA2 -0.339 3.623 3.960 0.003 0.000 0.304 68 G HA3 -0.339 3.623 3.960 0.003 0.000 0.304 68 G C 0.780 175.695 174.900 0.025 0.000 1.189 68 G CA 1.054 46.168 45.100 0.023 0.000 0.986 68 G HN 1.637 nan 8.290 nan 0.000 0.548 69 T N -2.073 112.495 114.554 0.024 0.000 3.176 69 T HA 0.655 5.007 4.350 0.003 0.000 0.263 69 T C 0.512 175.228 174.700 0.027 0.000 1.021 69 T CA 1.024 63.137 62.100 0.021 0.000 0.905 69 T CB 0.342 69.218 68.868 0.014 0.000 1.057 69 T HN 0.832 nan 8.240 nan 0.000 0.558 70 S N 0.638 116.362 115.700 0.040 0.000 2.599 70 S HA 0.877 5.349 4.470 0.003 0.000 0.294 70 S C -0.670 173.984 174.600 0.090 0.000 1.094 70 S CA -0.772 57.464 58.200 0.060 0.000 0.931 70 S CB 1.842 65.077 63.200 0.059 0.000 1.093 70 S HN 0.714 nan 8.310 nan 0.000 0.488 71 A N 1.214 124.121 122.820 0.144 0.000 2.469 71 A HA 0.889 5.210 4.320 0.003 0.000 0.299 71 A C -0.874 176.930 177.584 0.366 0.000 1.098 71 A CA -0.693 51.489 52.037 0.241 0.000 0.737 71 A CB 1.627 20.790 19.000 0.271 0.000 1.312 71 A HN 0.601 nan 8.150 nan 0.000 0.414 72 T N 1.217 115.959 114.554 0.314 0.000 2.916 72 T HA 0.524 4.876 4.350 0.003 0.000 0.298 72 T C -1.235 173.359 174.700 -0.175 0.000 1.031 72 T CA -0.270 61.906 62.100 0.128 0.000 0.993 72 T CB 1.261 70.145 68.868 0.026 0.000 1.045 72 T HN 0.687 nan 8.240 nan 0.000 0.454 73 L N 2.914 123.762 121.223 -0.625 0.000 2.296 73 L HA 0.819 5.161 4.340 0.003 0.000 0.286 73 L C 0.197 176.776 176.870 -0.485 0.000 1.023 73 L CA 0.076 54.362 54.840 -0.923 0.000 0.812 73 L CB 0.946 42.005 42.059 -1.665 0.000 1.223 73 L HN 0.784 nan 8.230 nan 0.000 0.421 74 G N 5.900 114.493 108.800 -0.345 0.000 2.415 74 G HA2 0.675 4.637 3.960 0.003 0.000 0.327 74 G HA3 0.675 4.637 3.960 0.003 0.000 0.327 74 G C -1.138 173.600 174.900 -0.270 0.000 1.182 74 G CA -0.470 44.476 45.100 -0.257 0.000 0.924 74 G HN 0.595 nan 8.290 nan 0.000 0.470 75 I N 2.733 123.123 120.570 -0.299 0.000 2.478 75 I HA 0.400 4.572 4.170 0.003 0.000 0.287 75 I C -0.006 175.919 176.117 -0.320 0.000 1.042 75 I CA -0.781 60.274 61.300 -0.409 0.000 1.067 75 I CB 1.903 39.629 38.000 -0.456 0.000 1.233 75 I HN 0.545 nan 8.210 nan 0.000 0.431 76 I N 1.372 121.749 120.570 -0.323 0.000 3.100 76 I HA 0.872 5.044 4.170 0.003 0.000 0.312 76 I C 1.001 176.990 176.117 -0.214 0.000 1.063 76 I CA -0.822 60.346 61.300 -0.219 0.000 1.031 76 I CB 1.860 39.761 38.000 -0.165 0.000 1.243 76 I HN 0.732 nan 8.210 nan 0.000 0.483 77 G N 2.980 111.696 108.800 -0.140 0.000 2.366 77 G HA2 -0.228 3.734 3.960 0.003 0.000 0.299 77 G HA3 -0.228 3.734 3.960 0.003 0.000 0.299 77 G C -0.052 174.784 174.900 -0.106 0.000 1.020 77 G CA 0.090 45.126 45.100 -0.107 0.000 1.026 77 G HN 0.627 nan 8.290 nan 0.000 0.512 78 L N -0.518 120.645 121.223 -0.101 0.000 2.578 78 L HA 0.103 4.445 4.340 0.003 0.000 0.279 78 L C 1.089 177.945 176.870 -0.024 0.000 1.227 78 L CA 0.788 55.583 54.840 -0.075 0.000 0.900 78 L CB 0.333 42.358 42.059 -0.056 0.000 1.144 78 L HN 0.479 nan 8.230 nan 0.000 0.496 79 Q N 1.405 121.210 119.800 0.008 0.000 2.387 79 Q HA 0.257 4.599 4.340 0.003 0.000 0.273 79 Q C 0.784 176.830 176.000 0.078 0.000 1.089 79 Q CA -0.767 55.061 55.803 0.042 0.000 0.824 79 Q CB 1.983 30.753 28.738 0.053 0.000 1.367 79 Q HN 0.584 nan 8.270 nan 0.000 0.443 80 T N 0.721 115.322 114.554 0.077 0.000 2.737 80 T HA -0.193 4.159 4.350 0.003 0.000 0.269 80 T C 1.600 176.378 174.700 0.130 0.000 1.040 80 T CA 1.762 63.921 62.100 0.097 0.000 1.142 80 T CB -0.369 68.547 68.868 0.080 0.000 0.861 80 T HN 0.908 nan 8.240 nan 0.000 0.456 81 G N 1.148 110.024 108.800 0.128 0.000 2.559 81 G HA2 -0.141 3.821 3.960 0.003 0.000 0.216 81 G HA3 -0.141 3.821 3.960 0.003 0.000 0.216 81 G C 1.040 176.119 174.900 0.298 0.000 1.126 81 G CA 0.449 45.645 45.100 0.160 0.000 0.778 81 G HN 0.412 nan 8.290 nan 0.000 0.543 82 D N 0.630 121.197 120.400 0.278 0.000 2.347 82 D HA 0.007 4.649 4.640 0.003 0.000 0.215 82 D C 0.892 177.415 176.300 0.372 0.000 0.976 82 D CA 0.155 54.376 54.000 0.369 0.000 0.884 82 D CB 0.086 41.049 40.800 0.272 0.000 0.915 82 D HN 0.417 nan 8.370 nan 0.000 0.526 83 E N 0.707 121.081 120.200 0.289 0.000 2.493 83 E HA 0.298 4.650 4.350 0.003 0.000 0.255 83 E C -0.091 176.646 176.600 0.229 0.000 0.999 83 E CA 0.129 56.677 56.400 0.247 0.000 0.934 83 E CB 0.661 30.479 29.700 0.198 0.000 0.940 83 E HN 0.117 nan 8.360 nan 0.000 0.473 84 A N 3.482 126.372 122.820 0.117 0.000 2.490 84 A HA 0.346 4.668 4.320 0.003 0.000 0.292 84 A C -1.432 176.059 177.584 -0.154 0.000 1.047 84 A CA -0.881 51.060 52.037 -0.160 0.000 0.632 84 A CB 1.084 19.688 19.000 -0.660 0.000 1.323 84 A HN 0.530 nan 8.150 nan 0.000 0.448 85 E N -0.234 119.809 120.200 -0.261 0.000 2.216 85 E HA 0.654 5.006 4.350 0.003 0.000 0.279 85 E C -1.891 174.457 176.600 -0.420 0.000 0.997 85 E CA 0.016 56.279 56.400 -0.229 0.000 0.817 85 E CB 0.659 30.259 29.700 -0.168 0.000 1.096 85 E HN 0.405 nan 8.360 nan 0.000 0.393 86 Y N 3.080 123.266 120.300 -0.190 0.000 2.364 86 Y HA 0.430 4.982 4.550 0.003 0.000 0.340 86 Y C -0.975 174.888 175.900 -0.060 0.000 0.975 86 Y CA -0.562 57.542 58.100 0.007 0.000 1.089 86 Y CB 1.236 39.762 38.460 0.110 0.000 1.192 86 Y HN 0.473 nan 8.280 nan 0.000 0.454 87 Y N 1.653 122.237 120.300 0.474 0.000 2.446 87 Y HA 0.567 5.118 4.550 0.002 0.000 0.345 87 Y C 0.069 176.155 175.900 0.309 0.000 0.984 87 Y CA -1.286 57.044 58.100 0.383 0.000 1.058 87 Y CB 1.471 40.129 38.460 0.330 0.000 1.220 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 0.723 119.335 118.600 0.019 0.000 2.358 88 c HA 1.031 5.603 4.570 0.003 0.000 0.354 88 c C -0.089 173.897 174.090 -0.175 0.000 1.183 88 c CA -0.734 55.210 56.329 -0.642 0.000 2.150 88 c CB 0.496 42.187 42.510 -1.365 0.000 2.361 88 c HN 1.042 nan 8.230 nan 0.000 0.535 89 A N 1.157 123.817 122.820 -0.266 0.000 2.604 89 A HA 0.904 5.226 4.320 0.003 0.000 0.295 89 A C -0.547 176.905 177.584 -0.220 0.000 1.067 89 A CA 0.034 51.892 52.037 -0.297 0.000 0.683 89 A CB 1.590 20.301 19.000 -0.481 0.000 1.281 89 A HN 1.574 nan 8.150 nan 0.000 0.407 90 T N 0.001 114.436 114.554 -0.198 0.000 2.661 90 T HA 0.522 4.874 4.350 0.003 0.000 0.305 90 T C -1.838 172.870 174.700 0.014 0.000 1.441 90 T CA -0.368 61.696 62.100 -0.059 0.000 0.999 90 T CB 0.793 69.645 68.868 -0.025 0.000 1.650 90 T HN 0.997 nan 8.240 nan 0.000 0.489 91 W N 2.365 123.601 121.300 -0.107 0.000 2.315 91 W HA 0.509 5.170 4.660 0.003 0.000 0.316 91 W C -0.742 175.736 176.519 -0.068 0.000 1.211 91 W CA -0.059 57.234 57.345 -0.086 0.000 1.201 91 W CB 1.053 30.478 29.460 -0.058 0.000 1.184 91 W HN 0.783 nan 8.180 nan 0.000 0.544 92 D N 1.866 121.926 120.400 -0.568 0.000 2.198 92 D HA 0.374 5.016 4.640 0.003 0.000 0.247 92 D C 1.353 177.267 176.300 -0.643 0.000 1.010 92 D CA -0.209 53.519 54.000 -0.453 0.000 0.880 92 D CB 1.813 42.402 40.800 -0.352 0.000 1.209 92 D HN 0.467 nan 8.370 nan 0.000 0.451 93 G N 0.702 109.339 108.800 -0.272 0.000 2.535 93 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 93 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 93 G C 1.345 176.139 174.900 -0.176 0.000 1.122 93 G CA 1.069 46.083 45.100 -0.143 0.000 0.769 93 G HN 0.496 nan 8.290 nan 0.000 0.549 94 S N 0.487 116.037 115.700 -0.251 0.000 2.357 94 S HA 0.104 4.576 4.470 0.003 0.000 0.221 94 S C 0.898 175.338 174.600 -0.267 0.000 1.031 94 S CA 0.868 58.947 58.200 -0.203 0.000 0.982 94 S CB -0.049 63.046 63.200 -0.176 0.000 0.853 94 S HN 0.986 nan 8.310 nan 0.000 0.458 95 R N -1.770 117.885 120.500 -1.409 0.000 6.154 95 R HA -0.062 4.280 4.340 0.003 0.000 0.210 95 R C -1.657 174.202 176.300 -0.735 0.000 0.867 95 R CA -0.030 55.590 56.100 -0.799 0.000 1.350 95 R CB -1.733 28.352 30.300 -0.358 0.000 1.332 95 R HN 0.068 nan 8.270 nan 0.000 0.696 96 T N 1.851 116.303 114.554 -0.171 0.000 2.851 96 T HA 0.477 4.829 4.350 0.003 0.000 0.298 96 T C 0.360 174.925 174.700 -0.224 0.000 0.977 96 T CA -0.058 61.983 62.100 -0.098 0.000 1.126 96 T CB 1.028 69.868 68.868 -0.047 0.000 0.916 96 T HN 0.650 nan 8.240 nan 0.000 0.529 97 V N 1.035 120.783 119.914 -0.276 0.000 2.628 97 V HA 0.792 4.914 4.120 0.003 0.000 0.306 97 V C -0.919 174.995 176.094 -0.299 0.000 1.045 97 V CA -1.211 60.972 62.300 -0.196 0.000 0.905 97 V CB 1.096 32.836 31.823 -0.139 0.000 0.997 97 V HN 0.685 nan 8.190 nan 0.000 0.436 98 F N 1.608 121.528 119.950 -0.050 0.000 2.492 98 F HA 0.807 5.336 4.527 0.003 0.000 0.327 98 F C 1.230 177.042 175.800 0.019 0.000 1.079 98 F CA -0.044 57.941 58.000 -0.025 0.000 0.967 98 F CB 1.951 40.913 39.000 -0.064 0.000 1.169 98 F HN 0.900 nan 8.300 nan 0.000 0.472 99 G N 0.385 109.333 108.800 0.246 0.000 2.667 99 G HA2 0.341 4.303 3.960 0.003 0.000 0.250 99 G HA3 0.341 4.303 3.960 0.003 0.000 0.250 99 G C 0.990 176.067 174.900 0.296 0.000 1.212 99 G CA -0.193 45.023 45.100 0.193 0.000 0.874 99 G HN 0.949 nan 8.290 nan 0.000 0.561 100 G N -1.157 107.758 108.800 0.192 0.000 2.650 100 G HA2 0.473 4.435 3.960 0.003 0.000 0.214 100 G HA3 0.473 4.435 3.960 0.003 0.000 0.214 100 G C 0.962 175.963 174.900 0.168 0.000 1.136 100 G CA 0.917 46.128 45.100 0.184 0.000 0.789 100 G HN 1.983 nan 8.290 nan 0.000 0.536 101 G N -1.759 107.061 108.800 0.035 0.000 2.784 101 G HA2 0.181 4.143 3.960 0.003 0.000 0.686 101 G HA3 0.181 4.143 3.960 0.003 0.000 0.686 101 G C -0.615 174.183 174.900 -0.170 0.000 1.156 101 G CA -0.409 44.443 45.100 -0.413 0.000 0.757 101 G HN 0.583 nan 8.290 nan 0.000 0.642 102 T N 2.148 116.616 114.554 -0.143 0.000 2.812 102 T HA 0.524 4.876 4.350 0.003 0.000 0.282 102 T C 0.236 174.943 174.700 0.011 0.000 0.990 102 T CA -0.635 61.456 62.100 -0.015 0.000 0.960 102 T CB 1.742 70.649 68.868 0.065 0.000 0.948 102 T HN 0.704 nan 8.240 nan 0.000 0.438 103 K N 3.268 123.664 120.400 -0.007 0.000 2.312 103 K HA 0.416 4.738 4.320 0.003 0.000 0.287 103 K C -0.687 175.936 176.600 0.038 0.000 1.062 103 K CA -0.734 55.562 56.287 0.014 0.000 0.934 103 K CB 0.403 32.887 32.500 -0.027 0.000 1.027 103 K HN 0.363 nan 8.250 nan 0.000 0.478 104 L N 4.600 125.896 121.223 0.122 0.000 2.264 104 L HA 0.348 4.690 4.340 0.003 0.000 0.289 104 L C -0.464 176.444 176.870 0.065 0.000 1.044 104 L CA 0.464 55.359 54.840 0.091 0.000 0.807 104 L CB 1.461 43.626 42.059 0.178 0.000 1.192 104 L HN 0.705 nan 8.230 nan 0.000 0.425 105 T N 4.392 118.944 114.554 -0.004 0.000 2.769 105 T HA 0.646 4.997 4.350 0.003 0.000 0.258 105 T C -0.827 173.886 174.700 0.021 0.000 1.008 105 T CA -0.609 61.486 62.100 -0.008 0.000 1.021 105 T CB 0.769 69.551 68.868 -0.142 0.000 1.788 105 T HN 0.453 nan 8.240 nan 0.000 0.577 106 L N 1.458 122.760 121.223 0.133 0.000 2.439 106 L HA 0.435 4.777 4.340 0.003 0.000 0.270 106 L C 0.133 177.128 176.870 0.208 0.000 0.972 106 L CA -0.564 54.418 54.840 0.237 0.000 0.836 106 L CB 2.160 44.324 42.059 0.174 0.000 1.255 106 L HN 0.785 nan 8.230 nan 0.000 0.404 107 S N 0.772 116.619 115.700 0.244 0.000 2.701 107 S HA 0.253 4.725 4.470 0.003 0.000 0.242 107 S C -0.078 174.505 174.600 -0.029 0.000 1.025 107 S CA -0.426 57.825 58.200 0.085 0.000 1.016 107 S CB 0.332 63.575 63.200 0.072 0.000 0.977 107 S HN 0.705 nan 8.310 nan 0.000 0.546 108 Q N -0.476 119.281 119.800 -0.071 0.000 2.630 108 Q HA 0.645 4.987 4.340 0.003 0.000 0.295 108 Q C -3.443 172.554 176.000 -0.004 0.000 0.944 108 Q CA -2.154 53.559 55.803 -0.150 0.000 0.766 108 Q CB -0.045 28.469 28.738 -0.373 0.000 1.471 108 Q HN -0.048 nan 8.270 nan 0.000 0.416 109 P HA 0.069 nan 4.420 nan 0.000 0.269 109 P C -1.024 176.411 177.300 0.225 0.000 1.209 109 P CA -0.086 63.074 63.100 0.101 0.000 0.776 109 P CB 0.454 32.188 31.700 0.057 0.000 0.876 110 K N 1.181 121.734 120.400 0.256 0.000 2.436 110 K HA 0.445 4.767 4.320 0.003 0.000 0.275 110 K C -0.140 176.619 176.600 0.266 0.000 0.999 110 K CA 0.036 56.516 56.287 0.322 0.000 0.980 110 K CB 0.356 32.983 32.500 0.212 0.000 0.919 110 K HN 0.474 nan 8.250 nan 0.000 0.484 111 A N 1.759 124.772 122.820 0.322 0.000 2.353 111 A HA 0.587 4.909 4.320 0.003 0.000 0.299 111 A C -0.660 177.004 177.584 0.132 0.000 1.089 111 A CA -0.768 51.390 52.037 0.201 0.000 0.736 111 A CB 1.360 20.465 19.000 0.175 0.000 1.195 111 A HN 0.729 nan 8.150 nan 0.000 0.447 112 A N 4.033 126.903 122.820 0.083 0.000 2.407 112 A HA 0.705 5.027 4.320 0.003 0.000 0.248 112 A C -2.253 175.299 177.584 -0.054 0.000 1.082 112 A CA -1.257 50.775 52.037 -0.009 0.000 0.785 112 A CB -0.319 18.710 19.000 0.047 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.185 nan 4.420 nan 0.000 0.275 113 P C -0.531 176.764 177.300 -0.009 0.000 1.227 113 P CA -0.066 63.017 63.100 -0.028 0.000 0.781 113 P CB 0.900 32.459 31.700 -0.235 0.000 0.906 114 S N 1.153 116.876 115.700 0.040 0.000 2.499 114 S HA 0.378 4.850 4.470 0.003 0.000 0.279 114 S C 0.046 174.641 174.600 -0.008 0.000 1.219 114 S CA -0.539 57.666 58.200 0.008 0.000 1.062 114 S CB 0.588 63.801 63.200 0.021 0.000 0.978 114 S HN 0.210 nan 8.310 nan 0.000 0.489 115 V N 3.452 123.337 119.914 -0.049 0.000 2.540 115 V HA 0.536 4.658 4.120 0.003 0.000 0.302 115 V C -0.078 175.951 176.094 -0.108 0.000 1.035 115 V CA -0.575 61.676 62.300 -0.082 0.000 0.873 115 V CB 1.982 33.734 31.823 -0.119 0.000 0.992 115 V HN 0.875 nan 8.190 nan 0.000 0.428 116 T N 5.915 120.392 114.554 -0.128 0.000 2.841 116 T HA 0.630 4.982 4.350 0.003 0.000 0.285 116 T C -0.997 173.527 174.700 -0.294 0.000 0.991 116 T CA -0.296 61.663 62.100 -0.234 0.000 0.966 116 T CB 1.454 70.181 68.868 -0.235 0.000 0.962 116 T HN 0.434 nan 8.240 nan 0.000 0.438 117 L N 4.141 125.147 121.223 -0.362 0.000 2.356 117 L HA 0.743 5.085 4.340 0.003 0.000 0.277 117 L C -1.768 174.889 176.870 -0.355 0.000 0.996 117 L CA -0.592 54.101 54.840 -0.246 0.000 0.822 117 L CB 0.573 42.559 42.059 -0.122 0.000 1.256 117 L HN 0.497 nan 8.230 nan 0.000 0.413 118 F N 6.409 126.353 119.950 -0.009 0.000 2.443 118 F HA 0.681 5.209 4.527 0.003 0.000 0.335 118 F C -1.885 173.873 175.800 -0.070 0.000 1.104 118 F CA -1.803 56.181 58.000 -0.027 0.000 1.013 118 F CB 1.214 40.185 39.000 -0.048 0.000 1.136 118 F HN 0.424 nan 8.300 nan 0.000 0.470 119 P HA 0.250 nan 4.420 nan 0.000 0.276 119 P C -2.761 174.384 177.300 -0.258 0.000 1.261 119 P CA -1.827 61.172 63.100 -0.168 0.000 0.800 119 P CB 0.144 31.856 31.700 0.019 0.000 1.066 120 P HA 0.008 nan 4.420 nan 0.000 0.265 120 P C 0.283 177.463 177.300 -0.199 0.000 1.193 120 P CA 0.405 63.250 63.100 -0.425 0.000 0.765 120 P CB -0.003 31.289 31.700 -0.680 0.000 0.823 121 S N 1.027 116.655 115.700 -0.121 0.000 2.592 121 S HA 0.100 4.572 4.470 0.003 0.000 0.271 121 S C 1.478 176.063 174.600 -0.025 0.000 1.326 121 S CA 0.140 58.308 58.200 -0.054 0.000 1.024 121 S CB 0.440 63.604 63.200 -0.059 0.000 0.921 121 S HN 0.477 nan 8.310 nan 0.000 0.527 122 S N 1.488 117.195 115.700 0.012 0.000 2.383 122 S HA -0.199 4.273 4.470 0.003 0.000 0.229 122 S C 1.349 175.956 174.600 0.012 0.000 1.030 122 S CA 1.350 59.569 58.200 0.030 0.000 1.002 122 S CB -0.810 62.415 63.200 0.040 0.000 0.829 122 S HN 0.810 nan 8.310 nan 0.000 0.467 123 E N 1.543 121.740 120.200 -0.004 0.000 2.051 123 E HA -0.095 4.257 4.350 0.003 0.000 0.192 123 E C 2.113 178.703 176.600 -0.016 0.000 0.991 123 E CA 1.402 57.796 56.400 -0.009 0.000 0.799 123 E CB -0.321 29.368 29.700 -0.017 0.000 0.748 123 E HN 0.791 nan 8.360 nan 0.000 0.449 124 E N 0.346 120.528 120.200 -0.031 0.000 2.077 124 E HA -0.173 4.179 4.350 0.003 0.000 0.193 124 E C 1.946 178.529 176.600 -0.028 0.000 0.989 124 E CA 0.741 57.117 56.400 -0.040 0.000 0.800 124 E CB -0.061 29.598 29.700 -0.068 0.000 0.746 124 E HN 0.214 nan 8.360 nan 0.000 0.452 125 L N 0.570 121.782 121.223 -0.018 0.000 2.131 125 L HA -0.225 4.117 4.340 0.003 0.000 0.210 125 L C 2.606 179.490 176.870 0.023 0.000 1.092 125 L CA 1.263 56.112 54.840 0.015 0.000 0.759 125 L CB -0.320 41.773 42.059 0.057 0.000 0.903 125 L HN 0.202 nan 8.230 nan 0.000 0.435 126 Q N -0.344 119.465 119.800 0.016 0.000 2.224 126 Q HA -0.113 4.229 4.340 0.003 0.000 0.203 126 Q C 1.954 177.958 176.000 0.008 0.000 0.970 126 Q CA 1.301 57.113 55.803 0.015 0.000 0.865 126 Q CB -0.148 28.597 28.738 0.011 0.000 0.922 126 Q HN 0.539 nan 8.270 nan 0.000 0.445 127 A N 0.811 123.631 122.820 -0.000 0.000 2.302 127 A HA 0.048 4.370 4.320 0.003 0.000 0.219 127 A C 0.409 177.991 177.584 -0.004 0.000 1.243 127 A CA 0.182 52.217 52.037 -0.005 0.000 0.856 127 A CB -0.136 18.857 19.000 -0.013 0.000 0.893 127 A HN 0.459 nan 8.150 nan 0.000 0.491 128 N N -1.055 117.647 118.700 0.004 0.000 2.776 128 N HA -0.132 4.610 4.740 0.003 0.000 0.249 128 N C -0.659 174.851 175.510 -0.000 0.000 1.111 128 N CA 1.196 54.251 53.050 0.009 0.000 0.711 128 N CB -0.856 37.636 38.487 0.008 0.000 1.065 128 N HN 0.476 nan 8.380 nan 0.000 0.556 129 K N -0.580 119.812 120.400 -0.013 0.000 2.466 129 K HA 0.909 5.231 4.320 0.003 0.000 0.260 129 K C -1.018 175.547 176.600 -0.059 0.000 1.011 129 K CA -0.286 55.981 56.287 -0.032 0.000 0.871 129 K CB 1.922 34.398 32.500 -0.040 0.000 1.404 129 K HN 0.155 nan 8.250 nan 0.000 0.450 130 A N 0.681 123.444 122.820 -0.096 0.000 2.465 130 A HA 0.632 4.954 4.320 0.003 0.000 0.292 130 A C -1.228 176.224 177.584 -0.220 0.000 1.041 130 A CA -0.513 51.410 52.037 -0.189 0.000 0.718 130 A CB 1.373 20.255 19.000 -0.196 0.000 1.266 130 A HN 0.452 nan 8.150 nan 0.000 0.403 131 T N 2.642 117.045 114.554 -0.251 0.000 2.879 131 T HA 0.546 4.898 4.350 0.003 0.000 0.290 131 T C -0.875 173.665 174.700 -0.265 0.000 0.993 131 T CA -0.285 61.692 62.100 -0.204 0.000 0.975 131 T CB 0.896 69.727 68.868 -0.063 0.000 0.981 131 T HN 0.419 nan 8.240 nan 0.000 0.439 132 L N 3.248 124.286 121.223 -0.308 0.000 2.289 132 L HA 0.627 4.969 4.340 0.003 0.000 0.285 132 L C -0.346 176.471 176.870 -0.089 0.000 1.049 132 L CA -0.483 54.228 54.840 -0.215 0.000 0.804 132 L CB 1.531 43.457 42.059 -0.223 0.000 1.195 132 L HN 0.409 nan 8.230 nan 0.000 0.428 133 V N 2.168 122.082 119.914 0.001 0.000 2.378 133 V HA 0.317 4.439 4.120 0.003 0.000 0.288 133 V C -0.578 175.539 176.094 0.038 0.000 1.016 133 V CA -0.622 61.597 62.300 -0.135 0.000 0.840 133 V CB 1.636 33.379 31.823 -0.134 0.000 0.994 133 V HN 0.860 nan 8.190 nan 0.000 0.431 134 c N 7.711 126.325 118.600 0.024 0.000 2.271 134 c HA 0.664 5.236 4.570 0.003 0.000 0.323 134 c C -0.574 173.498 174.090 -0.030 0.000 1.245 134 c CA -0.565 55.761 56.329 -0.004 0.000 1.548 134 c CB -0.393 42.065 42.510 -0.086 0.000 2.214 134 c HN 0.708 nan 8.230 nan 0.000 0.477 135 L N 7.465 128.679 121.223 -0.014 0.000 2.295 135 L HA 0.610 4.952 4.340 0.003 0.000 0.285 135 L C 0.034 176.924 176.870 0.035 0.000 1.035 135 L CA -0.248 54.614 54.840 0.038 0.000 0.806 135 L CB 1.224 43.335 42.059 0.086 0.000 1.214 135 L HN 0.605 nan 8.230 nan 0.000 0.426 136 I N 2.682 123.310 120.570 0.096 0.000 2.439 136 I HA 0.454 4.625 4.170 0.003 0.000 0.285 136 I C -0.042 176.260 176.117 0.310 0.000 1.021 136 I CA -0.213 61.166 61.300 0.131 0.000 1.091 136 I CB 1.939 39.978 38.000 0.065 0.000 1.242 136 I HN 0.668 nan 8.210 nan 0.000 0.439 137 S N 2.641 118.504 115.700 0.272 0.000 2.627 137 S HA 0.546 5.018 4.470 0.003 0.000 0.283 137 S C -0.465 174.256 174.600 0.201 0.000 1.127 137 S CA -0.681 57.650 58.200 0.217 0.000 0.863 137 S CB 2.177 65.437 63.200 0.101 0.000 1.121 137 S HN 0.678 nan 8.310 nan 0.000 0.479 138 D N 0.036 120.459 120.400 0.038 0.000 2.800 138 D HA -0.128 4.514 4.640 0.003 0.000 0.232 138 D C -0.416 175.933 176.300 0.080 0.000 1.137 138 D CA 1.433 55.442 54.000 0.014 0.000 0.718 138 D CB -1.858 38.963 40.800 0.036 0.000 1.084 138 D HN 0.593 nan 8.370 nan 0.000 0.432 139 F N -0.933 119.041 119.950 0.040 0.000 2.458 139 F HA 0.725 5.255 4.527 0.004 0.000 0.330 139 F C -0.457 175.481 175.800 0.231 0.000 1.082 139 F CA -1.356 56.621 58.000 -0.038 0.000 0.995 139 F CB 1.312 40.113 39.000 -0.332 0.000 1.170 139 F HN -0.084 nan 8.300 nan 0.000 0.478 140 Y N 2.417 122.877 120.300 0.267 0.000 2.436 140 Y HA 0.498 5.049 4.550 0.002 0.000 0.327 140 Y C -3.055 173.105 175.900 0.433 0.000 1.138 140 Y CA -2.655 55.646 58.100 0.336 0.000 1.042 140 Y CB 2.286 40.880 38.460 0.223 0.000 1.302 140 Y HN 0.443 nan 8.280 nan 0.000 0.439 141 P HA 0.131 nan 4.420 nan 0.000 0.269 141 P C -0.071 177.209 177.300 -0.034 0.000 1.217 141 P CA 0.335 63.087 63.100 -0.579 0.000 0.783 141 P CB 0.700 32.140 31.700 -0.434 0.000 0.898 142 G N 0.734 109.272 108.800 -0.437 0.000 3.316 142 G HA2 0.444 4.406 3.960 0.003 0.000 0.255 142 G HA3 0.444 4.406 3.960 0.003 0.000 0.255 142 G C -0.334 174.492 174.900 -0.122 0.000 0.880 142 G CA 0.091 44.792 45.100 -0.665 0.000 1.956 142 G HN 0.621 nan 8.290 nan 0.000 0.634 143 A N 0.485 123.417 122.820 0.187 0.000 2.456 143 A HA 0.726 5.048 4.320 0.003 0.000 0.288 143 A C -0.601 177.021 177.584 0.063 0.000 1.042 143 A CA -0.441 51.648 52.037 0.085 0.000 0.738 143 A CB 1.481 20.463 19.000 -0.030 0.000 1.266 143 A HN 1.346 nan 8.150 nan 0.000 0.407 144 V N -0.803 119.082 119.914 -0.048 0.000 3.078 144 V HA 0.947 5.069 4.120 0.003 0.000 0.311 144 V C -0.388 175.655 176.094 -0.086 0.000 1.138 144 V CA -0.653 61.556 62.300 -0.153 0.000 1.007 144 V CB 1.633 33.194 31.823 -0.438 0.000 1.045 144 V HN 0.778 nan 8.190 nan 0.000 0.432 145 T N 1.921 116.425 114.554 -0.084 0.000 2.807 145 T HA 0.715 5.067 4.350 0.003 0.000 0.279 145 T C -0.606 174.051 174.700 -0.072 0.000 0.993 145 T CA -0.388 61.683 62.100 -0.050 0.000 0.970 145 T CB 1.573 70.420 68.868 -0.034 0.000 0.950 145 T HN 0.765 nan 8.240 nan 0.000 0.441 146 V N 2.353 122.243 119.914 -0.041 0.000 2.495 146 V HA 0.856 4.978 4.120 0.003 0.000 0.298 146 V C -0.090 175.985 176.094 -0.032 0.000 1.031 146 V CA -0.844 61.406 62.300 -0.083 0.000 0.871 146 V CB 1.451 33.244 31.823 -0.050 0.000 0.988 146 V HN 1.083 nan 8.190 nan 0.000 0.432 147 A N 4.038 126.791 122.820 -0.113 0.000 2.371 147 A HA 0.864 5.186 4.320 0.003 0.000 0.311 147 A C -1.680 175.843 177.584 -0.101 0.000 1.068 147 A CA -0.540 51.489 52.037 -0.014 0.000 0.744 147 A CB 1.058 20.053 19.000 -0.008 0.000 1.239 147 A HN 0.779 nan 8.150 nan 0.000 0.435 148 W N 1.599 122.919 121.300 0.033 0.000 2.627 148 W HA 0.629 5.291 4.660 0.003 0.000 0.339 148 W C -0.041 176.507 176.519 0.047 0.000 1.058 148 W CA -0.330 57.049 57.345 0.057 0.000 1.223 148 W CB 1.844 31.356 29.460 0.086 0.000 1.389 148 W HN 0.391 nan 8.180 nan 0.000 0.541 149 K N 1.997 122.570 120.400 0.288 0.000 2.378 149 K HA 0.733 5.055 4.320 0.003 0.000 0.252 149 K C -0.973 175.629 176.600 0.003 0.000 0.931 149 K CA -0.982 55.373 56.287 0.114 0.000 0.794 149 K CB 2.031 34.551 32.500 0.034 0.000 1.181 149 K HN 0.498 nan 8.250 nan 0.000 0.425 150 A N 3.176 125.849 122.820 -0.246 0.000 2.258 150 A HA 0.480 4.802 4.320 0.003 0.000 0.316 150 A C 0.011 177.322 177.584 -0.454 0.000 1.279 150 A CA -0.187 51.340 52.037 -0.852 0.000 0.876 150 A CB 0.121 18.470 19.000 -1.085 0.000 1.170 150 A HN 0.852 nan 8.150 nan 0.000 0.520 151 D N 1.502 121.688 120.400 -0.357 0.000 3.927 151 D HA -0.272 4.370 4.640 0.003 0.000 0.142 151 D C 1.353 177.604 176.300 -0.082 0.000 0.830 151 D CA 2.637 56.564 54.000 -0.121 0.000 1.091 151 D CB -1.159 39.629 40.800 -0.021 0.000 0.495 151 D HN 1.021 nan 8.370 nan 0.000 0.489 152 S N -1.000 114.673 115.700 -0.045 0.000 2.554 152 S HA 0.371 4.843 4.470 0.003 0.000 0.226 152 S C 0.296 174.885 174.600 -0.019 0.000 0.980 152 S CA -0.087 58.097 58.200 -0.027 0.000 0.939 152 S CB 0.620 63.811 63.200 -0.015 0.000 0.832 152 S HN 0.291 nan 8.310 nan 0.000 0.486 153 S N 4.504 120.187 115.700 -0.028 0.000 2.554 153 S HA 0.515 4.987 4.470 0.003 0.000 0.278 153 S C -2.607 171.993 174.600 -0.000 0.000 1.242 153 S CA -1.085 57.110 58.200 -0.009 0.000 1.051 153 S CB 0.956 64.156 63.200 0.000 0.000 0.986 153 S HN 0.350 nan 8.310 nan 0.000 0.502 154 P HA 0.188 nan 4.420 nan 0.000 0.275 154 P C -0.856 176.485 177.300 0.069 0.000 1.227 154 P CA -0.296 62.837 63.100 0.055 0.000 0.781 154 P CB 0.772 32.502 31.700 0.051 0.000 0.906 155 V N 4.974 124.959 119.914 0.118 0.000 2.487 155 V HA 0.375 4.497 4.120 0.003 0.000 0.298 155 V C 0.808 176.976 176.094 0.123 0.000 1.028 155 V CA -0.501 61.869 62.300 0.115 0.000 0.860 155 V CB 1.398 33.307 31.823 0.144 0.000 0.991 155 V HN 0.470 nan 8.190 nan 0.000 0.427 156 R N 4.441 124.989 120.500 0.079 0.000 2.221 156 R HA 0.492 4.834 4.340 0.003 0.000 0.195 156 R C 0.991 177.310 176.300 0.033 0.000 0.956 156 R CA 0.545 56.686 56.100 0.070 0.000 1.064 156 R CB 0.434 30.769 30.300 0.060 0.000 1.049 156 R HN 0.759 nan 8.270 nan 0.000 0.534 157 A N 0.911 123.744 122.820 0.022 0.000 2.477 157 A HA 0.447 4.769 4.320 0.003 0.000 0.246 157 A C 1.039 178.600 177.584 -0.038 0.000 1.078 157 A CA 0.760 52.798 52.037 0.001 0.000 0.770 157 A CB -0.118 18.889 19.000 0.012 0.000 1.011 157 A HN 0.529 nan 8.150 nan 0.000 0.494 158 G N 0.785 109.553 108.800 -0.053 0.000 2.157 158 G HA2 -0.131 3.831 3.960 0.003 0.000 0.248 158 G HA3 -0.131 3.831 3.960 0.003 0.000 0.248 158 G C 0.070 174.881 174.900 -0.149 0.000 0.979 158 G CA 0.092 45.135 45.100 -0.096 0.000 0.650 158 G HN 1.375 nan 8.290 nan 0.000 0.529 159 V N 1.161 121.007 119.914 -0.114 0.000 2.439 159 V HA 0.671 4.793 4.120 0.003 0.000 0.282 159 V C -0.177 175.917 176.094 -0.000 0.000 1.039 159 V CA -0.610 61.621 62.300 -0.115 0.000 0.913 159 V CB 1.746 33.548 31.823 -0.036 0.000 0.983 159 V HN 0.281 nan 8.190 nan 0.000 0.460 160 E N 2.434 122.665 120.200 0.051 0.000 2.246 160 E HA 0.521 4.873 4.350 0.003 0.000 0.266 160 E C -0.997 175.721 176.600 0.197 0.000 0.880 160 E CA -0.452 56.003 56.400 0.092 0.000 0.762 160 E CB 2.423 32.141 29.700 0.030 0.000 1.180 160 E HN 0.628 nan 8.360 nan 0.000 0.416 161 T N 1.466 116.126 114.554 0.177 0.000 2.848 161 T HA 0.377 4.729 4.350 0.003 0.000 0.285 161 T C 0.203 175.001 174.700 0.163 0.000 0.995 161 T CA -0.734 61.491 62.100 0.209 0.000 0.970 161 T CB 1.443 70.425 68.868 0.190 0.000 0.976 161 T HN 0.511 nan 8.240 nan 0.000 0.441 162 T N 0.283 114.949 114.554 0.186 0.000 2.828 162 T HA 0.457 4.809 4.350 0.003 0.000 0.290 162 T C 0.866 175.653 174.700 0.145 0.000 1.019 162 T CA -0.786 61.405 62.100 0.152 0.000 1.031 162 T CB 0.299 69.268 68.868 0.168 0.000 1.001 162 T HN 0.693 nan 8.240 nan 0.000 0.531 163 T N 0.138 114.768 114.554 0.126 0.000 2.856 163 T HA 0.360 4.712 4.350 0.003 0.000 0.306 163 T C -2.338 172.470 174.700 0.179 0.000 1.062 163 T CA -1.293 60.886 62.100 0.132 0.000 1.083 163 T CB -0.276 68.658 68.868 0.110 0.000 0.984 163 T HN 0.666 nan 8.240 nan 0.000 0.542 164 P HA 0.281 nan 4.420 nan 0.000 0.279 164 P C -0.743 176.723 177.300 0.278 0.000 1.239 164 P CA -0.484 62.792 63.100 0.293 0.000 0.789 164 P CB 0.874 32.743 31.700 0.282 0.000 0.933 165 S N 1.368 117.224 115.700 0.262 0.000 2.521 165 S HA 0.399 4.871 4.470 0.003 0.000 0.295 165 S C -0.318 174.310 174.600 0.046 0.000 1.098 165 S CA -1.045 57.262 58.200 0.177 0.000 0.999 165 S CB 1.569 64.824 63.200 0.093 0.000 1.034 165 S HN 0.362 nan 8.310 nan 0.000 0.483 166 K N 2.247 122.582 120.400 -0.110 0.000 2.412 166 K HA 0.098 4.420 4.320 0.003 0.000 0.284 166 K C 0.195 176.597 176.600 -0.330 0.000 1.046 166 K CA 0.044 55.993 56.287 -0.563 0.000 0.999 166 K CB 0.328 32.566 32.500 -0.437 0.000 0.941 166 K HN 0.686 nan 8.250 nan 0.000 0.474 167 Q N 0.967 120.545 119.800 -0.370 0.000 2.316 167 Q HA 0.029 4.371 4.340 0.003 0.000 0.215 167 Q C 1.379 177.269 176.000 -0.183 0.000 1.020 167 Q CA -0.081 55.595 55.803 -0.212 0.000 0.970 167 Q CB 0.984 29.612 28.738 -0.183 0.000 1.187 167 Q HN 0.833 nan 8.270 nan 0.000 0.546 168 S N -0.336 115.293 115.700 -0.119 0.000 2.402 168 S HA -0.195 4.277 4.470 0.003 0.000 0.229 168 S C 1.163 175.701 174.600 -0.103 0.000 1.021 168 S CA 1.541 59.684 58.200 -0.096 0.000 0.974 168 S CB -0.626 62.536 63.200 -0.064 0.000 0.800 168 S HN 0.815 nan 8.310 nan 0.000 0.484 169 N N 1.402 120.037 118.700 -0.109 0.000 2.515 169 N HA -0.004 4.738 4.740 0.003 0.000 0.191 169 N C 0.139 175.566 175.510 -0.139 0.000 1.182 169 N CA 0.401 53.389 53.050 -0.104 0.000 0.879 169 N CB -0.340 38.098 38.487 -0.082 0.000 0.984 169 N HN 0.273 nan 8.380 nan 0.000 0.453 170 N N -0.622 117.968 118.700 -0.184 0.000 2.984 170 N HA -0.130 4.612 4.740 0.003 0.000 0.227 170 N C -0.696 174.641 175.510 -0.288 0.000 0.903 170 N CA 1.073 53.988 53.050 -0.226 0.000 0.995 170 N CB -0.777 37.602 38.487 -0.180 0.000 1.065 170 N HN 0.533 nan 8.380 nan 0.000 0.585 171 K N -0.621 119.624 120.400 -0.260 0.000 2.526 171 K HA 0.551 4.873 4.320 0.003 0.000 0.256 171 K C -0.434 175.887 176.600 -0.465 0.000 1.035 171 K CA -0.319 55.862 56.287 -0.177 0.000 1.011 171 K CB 0.539 32.996 32.500 -0.073 0.000 1.343 171 K HN -0.043 nan 8.250 nan 0.000 0.510 172 Y N -0.794 119.244 120.300 -0.436 0.000 2.570 172 Y HA 0.600 5.151 4.550 0.002 0.000 0.345 172 Y C -0.479 174.850 175.900 -0.952 0.000 1.014 172 Y CA -0.974 56.718 58.100 -0.681 0.000 1.063 172 Y CB 2.266 40.238 38.460 -0.814 0.000 1.272 172 Y HN 0.583 nan 8.280 nan 0.000 0.477 173 A N 0.889 123.522 122.820 -0.312 0.000 2.454 173 A HA 0.991 5.313 4.320 0.003 0.000 0.302 173 A C -1.389 176.359 177.584 0.274 0.000 1.079 173 A CA -0.202 51.843 52.037 0.013 0.000 0.731 173 A CB 1.382 20.404 19.000 0.036 0.000 1.299 173 A HN 1.038 nan 8.150 nan 0.000 0.413 174 A N 0.299 123.371 122.820 0.419 0.000 2.593 174 A HA 0.962 5.284 4.320 0.003 0.000 0.290 174 A C -0.356 177.366 177.584 0.231 0.000 1.126 174 A CA 0.109 52.340 52.037 0.322 0.000 0.695 174 A CB 1.177 20.392 19.000 0.358 0.000 1.290 174 A HN 2.338 nan 8.150 nan 0.000 0.414 175 S N -0.597 115.233 115.700 0.215 0.000 2.588 175 S HA 0.853 5.325 4.470 0.003 0.000 0.275 175 S C -0.696 174.047 174.600 0.238 0.000 1.130 175 S CA -0.350 57.960 58.200 0.183 0.000 0.855 175 S CB 1.607 64.922 63.200 0.192 0.000 1.116 175 S HN 1.714 nan 8.310 nan 0.000 0.472 176 S N 0.378 116.191 115.700 0.189 0.000 2.547 176 S HA 0.744 5.216 4.470 0.003 0.000 0.281 176 S C -2.149 172.632 174.600 0.303 0.000 1.118 176 S CA -0.509 57.910 58.200 0.364 0.000 0.947 176 S CB 0.688 64.156 63.200 0.447 0.000 1.053 176 S HN 0.608 nan 8.310 nan 0.000 0.482 177 Y N 2.789 123.200 120.300 0.185 0.000 2.376 177 Y HA 0.550 5.102 4.550 0.003 0.000 0.340 177 Y C -0.247 175.453 175.900 -0.333 0.000 0.965 177 Y CA -0.770 57.318 58.100 -0.020 0.000 1.078 177 Y CB 1.670 40.108 38.460 -0.035 0.000 1.193 177 Y HN 0.540 nan 8.280 nan 0.000 0.452 178 L N 3.356 124.251 121.223 -0.546 0.000 2.294 178 L HA 0.531 4.873 4.340 0.003 0.000 0.283 178 L C -0.773 175.840 176.870 -0.428 0.000 1.015 178 L CA -0.300 54.074 54.840 -0.777 0.000 0.831 178 L CB 0.816 41.974 42.059 -1.502 0.000 1.217 178 L HN 0.620 nan 8.230 nan 0.000 0.420 179 S N 6.071 121.608 115.700 -0.271 0.000 2.475 179 S HA 0.641 5.113 4.470 0.003 0.000 0.281 179 S C -0.280 174.216 174.600 -0.173 0.000 1.198 179 S CA -0.413 57.677 58.200 -0.185 0.000 1.063 179 S CB 1.028 64.159 63.200 -0.115 0.000 0.972 179 S HN 0.459 nan 8.310 nan 0.000 0.486 180 L N 1.875 123.003 121.223 -0.159 0.000 2.327 180 L HA 0.587 4.929 4.340 0.003 0.000 0.258 180 L C 0.553 177.406 176.870 -0.028 0.000 1.024 180 L CA -1.089 53.698 54.840 -0.089 0.000 0.825 180 L CB 2.151 44.138 42.059 -0.121 0.000 1.386 180 L HN 0.608 nan 8.230 nan 0.000 0.417 181 T N -3.111 111.463 114.554 0.033 0.000 2.882 181 T HA 0.253 4.605 4.350 0.003 0.000 0.287 181 T C -2.108 172.656 174.700 0.106 0.000 1.014 181 T CA -1.567 60.564 62.100 0.052 0.000 1.049 181 T CB 1.284 70.189 68.868 0.062 0.000 1.001 181 T HN 0.308 nan 8.240 nan 0.000 0.525 182 P HA -0.065 nan 4.420 nan 0.000 0.218 182 P C 1.229 178.652 177.300 0.205 0.000 1.148 182 P CA 0.959 64.168 63.100 0.181 0.000 0.822 182 P CB 0.074 31.849 31.700 0.126 0.000 0.784 183 E N -0.515 119.766 120.200 0.136 0.000 2.077 183 E HA -0.190 4.162 4.350 0.003 0.000 0.193 183 E C 2.165 178.854 176.600 0.148 0.000 0.989 183 E CA 1.209 57.675 56.400 0.110 0.000 0.800 183 E CB -0.771 28.973 29.700 0.072 0.000 0.746 183 E HN 0.367 nan 8.360 nan 0.000 0.452 184 Q N -0.438 119.483 119.800 0.203 0.000 2.061 184 Q HA -0.181 4.161 4.340 0.003 0.000 0.204 184 Q C 2.017 178.314 176.000 0.494 0.000 0.984 184 Q CA 1.430 57.430 55.803 0.327 0.000 0.846 184 Q CB -0.448 28.473 28.738 0.305 0.000 0.902 184 Q HN 0.520 nan 8.270 nan 0.000 0.421 185 W N 1.733 123.146 121.300 0.187 0.000 2.338 185 W HA -0.229 4.433 4.660 0.004 0.000 0.304 185 W C 1.137 177.803 176.519 0.245 0.000 1.212 185 W CA 1.254 58.709 57.345 0.183 0.000 1.264 185 W CB 0.068 29.536 29.460 0.014 0.000 1.142 185 W HN 0.049 nan 8.180 nan 0.000 0.512 186 K N 0.150 120.557 120.400 0.011 0.000 2.365 186 K HA -0.020 4.301 4.320 0.003 0.000 0.197 186 K C 2.037 178.570 176.600 -0.112 0.000 1.042 186 K CA 1.069 57.257 56.287 -0.165 0.000 0.987 186 K CB -0.032 32.442 32.500 -0.043 0.000 0.779 186 K HN -0.087 nan 8.250 nan 0.000 0.484 187 S N -0.050 115.627 115.700 -0.037 0.000 2.489 187 S HA -0.001 4.471 4.470 0.003 0.000 0.228 187 S C 0.064 174.459 174.600 -0.342 0.000 0.995 187 S CA 0.596 58.691 58.200 -0.175 0.000 0.934 187 S CB -0.083 62.990 63.200 -0.211 0.000 0.771 187 S HN 0.326 nan 8.310 nan 0.000 0.522 188 H N -0.553 118.476 119.070 -0.068 0.000 2.616 188 H HA 0.449 5.007 4.556 0.003 0.000 0.353 188 H C 1.108 176.336 175.328 -0.166 0.000 1.170 188 H CA -0.782 55.191 56.048 -0.126 0.000 1.212 188 H CB 0.920 30.548 29.762 -0.223 0.000 1.653 188 H HN -0.114 nan 8.280 nan 0.000 0.537 189 R N 0.684 121.173 120.500 -0.020 0.000 2.093 189 R HA 0.012 4.354 4.340 0.003 0.000 0.224 189 R C -0.383 175.881 176.300 -0.059 0.000 1.101 189 R CA 1.150 57.214 56.100 -0.059 0.000 0.979 189 R CB 0.255 30.531 30.300 -0.039 0.000 0.877 189 R HN 0.671 nan 8.270 nan 0.000 0.441 190 S N -2.401 113.278 115.700 -0.035 0.000 2.588 190 S HA 0.406 4.878 4.470 0.003 0.000 0.269 190 S C -1.510 173.106 174.600 0.026 0.000 1.157 190 S CA -1.044 57.178 58.200 0.037 0.000 0.824 190 S CB 1.151 64.376 63.200 0.043 0.000 1.126 190 S HN 0.117 nan 8.310 nan 0.000 0.464 191 Y N 0.137 120.553 120.300 0.194 0.000 2.536 191 Y HA 0.768 5.320 4.550 0.003 0.000 0.347 191 Y C 0.209 176.237 175.900 0.214 0.000 1.000 191 Y CA -0.396 57.847 58.100 0.237 0.000 1.051 191 Y CB 2.803 41.498 38.460 0.393 0.000 1.259 191 Y HN 0.870 nan 8.280 nan 0.000 0.468 192 S N 0.826 116.723 115.700 0.328 0.000 2.548 192 S HA 0.454 4.926 4.470 0.003 0.000 0.286 192 S C -1.587 172.978 174.600 -0.059 0.000 1.098 192 S CA -0.680 57.590 58.200 0.117 0.000 0.930 192 S CB 1.667 64.882 63.200 0.025 0.000 1.070 192 S HN 0.730 nan 8.310 nan 0.000 0.480 193 c N 3.485 121.861 118.600 -0.373 0.000 2.298 193 c HA 0.559 5.131 4.570 0.003 0.000 0.323 193 c C -0.659 173.143 174.090 -0.480 0.000 1.284 193 c CA -0.307 55.500 56.329 -0.870 0.000 1.577 193 c CB -0.511 41.334 42.510 -1.109 0.000 2.249 193 c HN 0.860 nan 8.230 nan 0.000 0.497 194 Q N 4.634 124.180 119.800 -0.423 0.000 2.348 194 Q HA 0.533 4.875 4.340 0.003 0.000 0.265 194 Q C -1.018 174.839 176.000 -0.237 0.000 0.998 194 Q CA -0.462 55.192 55.803 -0.248 0.000 0.831 194 Q CB 2.204 30.848 28.738 -0.158 0.000 1.251 194 Q HN 0.642 nan 8.270 nan 0.000 0.456 195 V N 2.679 122.472 119.914 -0.202 0.000 2.370 195 V HA 0.334 4.456 4.120 0.003 0.000 0.283 195 V C -0.032 175.984 176.094 -0.130 0.000 1.023 195 V CA -0.471 61.717 62.300 -0.187 0.000 0.857 195 V CB 1.686 33.378 31.823 -0.219 0.000 0.985 195 V HN 0.724 nan 8.190 nan 0.000 0.443 196 T N 4.872 119.362 114.554 -0.107 0.000 2.795 196 T HA 0.455 4.807 4.350 0.003 0.000 0.282 196 T C -0.627 174.055 174.700 -0.029 0.000 0.980 196 T CA -0.207 61.856 62.100 -0.062 0.000 1.012 196 T CB 0.319 69.153 68.868 -0.058 0.000 0.936 196 T HN 0.755 nan 8.240 nan 0.000 0.457 197 H N 2.784 121.780 119.070 -0.123 0.000 3.017 197 H HA 0.135 4.692 4.556 0.003 0.000 0.340 197 H C -0.540 174.747 175.328 -0.069 0.000 1.014 197 H CA -0.358 55.618 56.048 -0.119 0.000 1.341 197 H CB 0.961 30.636 29.762 -0.145 0.000 1.739 197 H HN 0.661 nan 8.280 nan 0.000 0.506 198 E N 3.522 123.441 120.200 -0.468 0.000 2.269 198 E HA -0.221 4.131 4.350 0.003 0.000 0.223 198 E C 1.004 177.521 176.600 -0.139 0.000 1.244 198 E CA 1.233 57.438 56.400 -0.325 0.000 0.713 198 E CB -1.615 27.865 29.700 -0.365 0.000 1.178 198 E HN 1.144 nan 8.360 nan 0.000 0.370 199 G N -1.037 107.701 108.800 -0.105 0.000 2.245 199 G HA2 -0.365 3.597 3.960 0.003 0.000 0.264 199 G HA3 -0.365 3.597 3.960 0.003 0.000 0.264 199 G C 0.384 175.262 174.900 -0.037 0.000 0.985 199 G CA 0.657 45.721 45.100 -0.060 0.000 0.625 199 G HN 0.442 nan 8.290 nan 0.000 0.536 200 S N 0.313 115.999 115.700 -0.024 0.000 2.549 200 S HA 0.710 5.182 4.470 0.003 0.000 0.297 200 S C 0.025 174.619 174.600 -0.009 0.000 1.115 200 S CA -0.061 58.135 58.200 -0.007 0.000 1.059 200 S CB 1.913 65.121 63.200 0.014 0.000 1.046 200 S HN 0.380 nan 8.310 nan 0.000 0.506 201 T N 2.336 116.876 114.554 -0.023 0.000 2.797 201 T HA 0.516 4.868 4.350 0.003 0.000 0.279 201 T C -0.629 174.042 174.700 -0.047 0.000 0.991 201 T CA -0.456 61.619 62.100 -0.041 0.000 0.979 201 T CB 1.089 69.928 68.868 -0.047 0.000 0.943 201 T HN 0.319 nan 8.240 nan 0.000 0.444 202 V N 3.398 123.271 119.914 -0.068 0.000 2.417 202 V HA 0.530 4.652 4.120 0.003 0.000 0.291 202 V C 0.050 176.082 176.094 -0.104 0.000 1.024 202 V CA -0.743 61.511 62.300 -0.076 0.000 0.861 202 V CB 1.611 33.386 31.823 -0.080 0.000 0.985 202 V HN 0.862 nan 8.190 nan 0.000 0.436 203 E N 4.054 124.198 120.200 -0.092 0.000 2.266 203 E HA 0.567 4.919 4.350 0.003 0.000 0.268 203 E C -1.354 175.186 176.600 -0.100 0.000 0.879 203 E CA -0.885 55.450 56.400 -0.109 0.000 0.762 203 E CB 1.739 31.388 29.700 -0.084 0.000 1.199 203 E HN 0.450 nan 8.360 nan 0.000 0.422 204 K N 1.835 122.161 120.400 -0.123 0.000 2.375 204 K HA 0.521 4.843 4.320 0.003 0.000 0.249 204 K C -1.133 175.432 176.600 -0.058 0.000 0.942 204 K CA -0.772 55.458 56.287 -0.094 0.000 0.806 204 K CB 2.224 34.651 32.500 -0.121 0.000 1.227 204 K HN 0.547 nan 8.250 nan 0.000 0.430 205 T N 0.579 115.128 114.554 -0.008 0.000 2.893 205 T HA 0.572 4.924 4.350 0.003 0.000 0.293 205 T C -0.616 174.146 174.700 0.103 0.000 1.027 205 T CA -0.763 61.372 62.100 0.059 0.000 0.988 205 T CB 1.643 70.538 68.868 0.046 0.000 1.043 205 T HN 0.405 nan 8.240 nan 0.000 0.461 206 V N -0.688 119.352 119.914 0.209 0.000 3.040 206 V HA 1.081 5.203 4.120 0.003 0.000 0.312 206 V C -0.829 175.485 176.094 0.367 0.000 1.115 206 V CA -1.268 61.198 62.300 0.277 0.000 0.998 206 V CB 1.522 33.537 31.823 0.319 0.000 1.042 206 V HN 1.192 nan 8.190 nan 0.000 0.433 207 A N 2.585 125.590 122.820 0.308 0.000 2.498 207 A HA 1.025 5.347 4.320 0.003 0.000 0.298 207 A C -3.092 174.513 177.584 0.034 0.000 1.075 207 A CA -1.876 50.210 52.037 0.083 0.000 0.714 207 A CB 1.581 20.595 19.000 0.023 0.000 1.299 207 A HN 0.780 nan 8.150 nan 0.000 0.407 208 P HA 0.345 nan 4.420 nan 0.000 0.267 208 P C 0.657 177.969 177.300 0.020 0.000 1.200 208 P CA 1.214 64.143 63.100 -0.284 0.000 0.772 208 P CB 0.554 31.895 31.700 -0.599 0.000 0.855 209 T N 0.104 114.747 114.554 0.148 0.000 13.788 209 T HA -0.404 3.948 4.350 0.003 0.000 0.419 209 T C 1.091 175.858 174.700 0.111 0.000 1.441 209 T CA 1.810 63.978 62.100 0.113 0.000 2.344 209 T CB -1.857 67.040 68.868 0.048 0.000 2.779 209 T HN 0.826 nan 8.240 nan 0.000 0.444 210 E N 0.298 120.542 120.200 0.074 0.000 4.120 210 E HA -0.384 3.968 4.350 0.003 0.000 0.191 210 E C 0.459 177.094 176.600 0.057 0.000 1.227 210 E CA 1.859 58.300 56.400 0.068 0.000 2.327 210 E CB -1.671 28.085 29.700 0.092 0.000 1.820 210 E HN 1.525 nan 8.360 nan 0.000 0.383 211 C N 0.000 119.340 119.300 0.067 0.000 2.653 211 C HA 0.000 4.462 4.460 0.003 0.000 0.325 211 C CA 0.000 59.051 59.018 0.054 0.000 1.963 211 C CB 0.000 27.766 27.740 0.044 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568