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 1tkl_1_B DATA FIRST_RESID 4 DATA SEQUENCE PQDPRNLPIR QQMEALIRRK QAEITQGLES IDTVKFHADT WTRGNDGGGG DATA SEQUENCE TSMVIQDGTT FEKGGVNVSV VYGQLSPAAV SAMKADHKNL RLPEDPKTGL DATA SEQUENCE PVTDGVKFFA CGLSMVIHPV NPHAPTTHLN YRYFETWNQD GTPQTWWFGG DATA SEQUENCE GADLTPSYLY EEDGQLFHQL HKDALDKHDT ALYPRFKKWC DEYFYITHRK DATA SEQUENCE ETRGIGGIFF DDYDERDPQE ILKMVEDCFD AFLPSYLTIV KRRKDMPYTK DATA SEQUENCE EEQQWQAIRR GRYVEFNLIY DRGTQFGLRT PGSRVESILM SLPEHASWLY DATA SEQUENCE NHHPAPGSRE AKLLEVTTKP REWVK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.284 177.300 -0.026 0.000 1.155 4 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 4 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 5 Q N -0.079 119.705 119.800 -0.027 0.000 2.605 5 Q HA 0.614 4.955 4.340 0.001 0.000 0.296 5 Q C -1.426 174.556 176.000 -0.029 0.000 1.056 5 Q CA -0.732 55.055 55.803 -0.026 0.000 0.778 5 Q CB 1.646 30.370 28.738 -0.023 0.000 1.497 5 Q HN 0.438 nan 8.270 nan 0.000 0.443 6 D N 1.051 121.434 120.400 -0.029 0.000 3.241 6 D HA -0.107 4.533 4.640 0.001 0.000 0.248 6 D C -2.544 173.734 176.300 -0.037 0.000 1.093 6 D CA 0.246 54.227 54.000 -0.031 0.000 0.940 6 D CB -0.567 40.215 40.800 -0.030 0.000 0.980 6 D HN 0.151 nan 8.370 nan 0.000 0.421 7 P HA 0.376 nan 4.420 nan 0.000 0.276 7 P C 0.758 178.032 177.300 -0.043 0.000 1.252 7 P CA -0.212 62.862 63.100 -0.043 0.000 0.802 7 P CB 0.973 32.649 31.700 -0.040 0.000 1.035 8 R N -0.613 119.857 120.500 -0.051 0.000 2.044 8 R HA -0.155 4.185 4.340 0.001 0.000 0.165 8 R C 1.477 177.740 176.300 -0.062 0.000 0.851 8 R CA 1.488 57.556 56.100 -0.054 0.000 1.843 8 R CB -2.542 27.733 30.300 -0.043 0.000 0.828 8 R HN 0.537 nan 8.270 nan 0.000 0.646 9 N N 1.551 120.217 118.700 -0.056 0.000 2.493 9 N HA -0.117 4.623 4.740 0.001 0.000 0.191 9 N C 0.569 176.033 175.510 -0.076 0.000 1.041 9 N CA 1.028 54.042 53.050 -0.060 0.000 0.904 9 N CB -0.068 38.388 38.487 -0.052 0.000 0.948 9 N HN 0.301 nan 8.380 nan 0.000 0.446 10 L N 0.928 122.101 121.223 -0.083 0.000 2.352 10 L HA 0.388 4.728 4.340 0.001 0.000 0.269 10 L C -2.218 174.577 176.870 -0.126 0.000 1.034 10 L CA -2.083 52.700 54.840 -0.096 0.000 0.806 10 L CB 0.982 42.989 42.059 -0.087 0.000 1.244 10 L HN -0.275 nan 8.230 nan 0.000 0.447 11 P HA -0.016 nan 4.420 nan 0.000 0.264 11 P C 0.852 178.016 177.300 -0.227 0.000 1.183 11 P CA -0.113 62.873 63.100 -0.191 0.000 0.763 11 P CB 0.491 32.066 31.700 -0.209 0.000 0.807 12 I N 3.340 123.745 120.570 -0.275 0.000 2.194 12 I HA -0.255 3.915 4.170 0.001 0.000 0.246 12 I C 2.408 178.262 176.117 -0.439 0.000 1.093 12 I CA 1.925 63.008 61.300 -0.361 0.000 1.355 12 I CB -0.965 36.745 38.000 -0.484 0.000 1.046 12 I HN 0.552 nan 8.210 nan 0.000 0.413 13 R N 1.313 121.559 120.500 -0.424 0.000 2.105 13 R HA -0.218 4.122 4.340 0.001 0.000 0.239 13 R C 1.935 178.041 176.300 -0.323 0.000 1.135 13 R CA 1.676 57.513 56.100 -0.438 0.000 0.967 13 R CB -0.599 29.217 30.300 -0.806 0.000 0.861 13 R HN 0.394 nan 8.270 nan 0.000 0.442 14 Q N 0.243 119.883 119.800 -0.267 0.000 2.245 14 Q HA -0.040 4.301 4.340 0.001 0.000 0.201 14 Q C 2.197 178.140 176.000 -0.096 0.000 0.955 14 Q CA 1.280 56.997 55.803 -0.143 0.000 0.870 14 Q CB 0.226 28.889 28.738 -0.125 0.000 0.945 14 Q HN 0.542 nan 8.270 nan 0.000 0.461 15 Q N -0.182 119.543 119.800 -0.126 0.000 2.079 15 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 15 Q C 1.990 177.958 176.000 -0.053 0.000 0.974 15 Q CA 1.162 56.911 55.803 -0.090 0.000 0.840 15 Q CB -0.110 28.564 28.738 -0.106 0.000 0.898 15 Q HN 0.309 nan 8.270 nan 0.000 0.430 16 M N 1.198 120.758 119.600 -0.066 0.000 2.132 16 M HA -0.160 4.320 4.480 0.001 0.000 0.263 16 M C 1.761 178.101 176.300 0.067 0.000 1.065 16 M CA 1.654 56.965 55.300 0.019 0.000 1.122 16 M CB -0.149 32.429 32.600 -0.036 0.000 1.365 16 M HN 0.108 nan 8.290 nan 0.000 0.411 17 E N -0.705 119.537 120.200 0.070 0.000 2.077 17 E HA -0.180 4.171 4.350 0.001 0.000 0.193 17 E C 1.822 178.439 176.600 0.029 0.000 0.989 17 E CA 1.302 57.757 56.400 0.091 0.000 0.800 17 E CB -0.143 29.636 29.700 0.132 0.000 0.746 17 E HN 0.616 nan 8.360 nan 0.000 0.452 18 A N 0.823 123.643 122.820 -0.000 0.000 1.969 18 A HA -0.132 4.188 4.320 0.001 0.000 0.218 18 A C 2.063 179.615 177.584 -0.053 0.000 1.169 18 A CA 0.942 52.962 52.037 -0.028 0.000 0.635 18 A CB -0.442 18.537 19.000 -0.035 0.000 0.810 18 A HN 0.343 nan 8.150 nan 0.000 0.445 19 L N 0.808 122.003 121.223 -0.047 0.000 2.027 19 L HA -0.098 4.242 4.340 0.001 0.000 0.206 19 L C 2.277 179.037 176.870 -0.183 0.000 1.074 19 L CA 2.255 57.036 54.840 -0.098 0.000 0.745 19 L CB -0.557 41.481 42.059 -0.035 0.000 0.898 19 L HN 0.569 nan 8.230 nan 0.000 0.433 20 I N -3.151 117.374 120.570 -0.075 0.000 2.439 20 I HA -0.160 4.010 4.170 0.001 0.000 0.251 20 I C 2.420 178.475 176.117 -0.103 0.000 1.139 20 I CA 1.017 62.277 61.300 -0.067 0.000 1.438 20 I CB -0.567 37.508 38.000 0.127 0.000 1.085 20 I HN 0.153 nan 8.210 nan 0.000 0.427 21 R N 1.167 121.620 120.500 -0.078 0.000 2.090 21 R HA 0.012 4.352 4.340 0.001 0.000 0.228 21 R C 2.520 178.753 176.300 -0.111 0.000 1.110 21 R CA 1.204 57.257 56.100 -0.079 0.000 0.973 21 R CB -0.268 30.000 30.300 -0.055 0.000 0.869 21 R HN 0.421 nan 8.270 nan 0.000 0.440 22 R N 0.470 120.889 120.500 -0.135 0.000 2.092 22 R HA -0.041 4.299 4.340 0.001 0.000 0.231 22 R C 2.033 178.217 176.300 -0.192 0.000 1.119 22 R CA 0.881 56.895 56.100 -0.143 0.000 0.970 22 R CB -0.021 30.198 30.300 -0.136 0.000 0.864 22 R HN 0.024 nan 8.270 nan 0.000 0.440 23 K N 0.952 121.161 120.400 -0.319 0.000 2.103 23 K HA -0.154 4.167 4.320 0.001 0.000 0.204 23 K C 1.990 178.450 176.600 -0.232 0.000 1.052 23 K CA 1.026 57.068 56.287 -0.408 0.000 0.945 23 K CB -0.224 31.648 32.500 -1.046 0.000 0.722 23 K HN 0.295 nan 8.250 nan 0.000 0.443 24 Q N 0.730 120.419 119.800 -0.184 0.000 2.077 24 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 24 Q C 1.927 177.837 176.000 -0.150 0.000 0.989 24 Q CA 2.071 57.793 55.803 -0.136 0.000 0.853 24 Q CB -0.120 28.561 28.738 -0.096 0.000 0.907 24 Q HN 0.262 nan 8.270 nan 0.000 0.418 25 A N 0.545 123.292 122.820 -0.122 0.000 1.902 25 A HA -0.216 4.105 4.320 0.001 0.000 0.217 25 A C 1.812 179.347 177.584 -0.081 0.000 1.181 25 A CA 1.664 53.643 52.037 -0.096 0.000 0.623 25 A CB -0.540 18.417 19.000 -0.071 0.000 0.818 25 A HN 0.578 nan 8.150 nan 0.000 0.443 26 E N -0.429 119.724 120.200 -0.079 0.000 2.072 26 E HA -0.118 4.232 4.350 0.001 0.000 0.191 26 E C 1.881 178.476 176.600 -0.009 0.000 0.985 26 E CA 1.202 57.578 56.400 -0.040 0.000 0.801 26 E CB -0.239 29.431 29.700 -0.050 0.000 0.750 26 E HN 0.689 nan 8.360 nan 0.000 0.452 27 I N 1.120 121.673 120.570 -0.028 0.000 2.286 27 I HA -0.235 3.936 4.170 0.001 0.000 0.245 27 I C 2.769 178.854 176.117 -0.053 0.000 1.104 27 I CA 1.490 62.807 61.300 0.030 0.000 1.397 27 I CB -0.455 37.559 38.000 0.023 0.000 1.072 27 I HN 0.239 nan 8.210 nan 0.000 0.417 28 T N -1.645 112.763 114.554 -0.242 0.000 2.788 28 T HA -0.219 4.131 4.350 0.001 0.000 0.268 28 T C 1.807 176.478 174.700 -0.048 0.000 1.044 28 T CA 1.102 62.925 62.100 -0.461 0.000 1.139 28 T CB -0.432 67.975 68.868 -0.769 0.000 0.867 28 T HN 0.367 nan 8.240 nan 0.000 0.454 29 Q N 0.877 120.675 119.800 -0.004 0.000 2.084 29 Q HA 0.003 4.343 4.340 0.001 0.000 0.202 29 Q C 2.745 178.815 176.000 0.116 0.000 0.978 29 Q CA 1.447 57.293 55.803 0.071 0.000 0.844 29 Q CB -0.745 28.018 28.738 0.041 0.000 0.898 29 Q HN 0.732 nan 8.270 nan 0.000 0.426 30 G N 1.083 109.950 108.800 0.113 0.000 2.491 30 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 30 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 30 G C 1.393 176.428 174.900 0.225 0.000 1.180 30 G CA 0.836 46.027 45.100 0.152 0.000 0.774 30 G HN 0.203 nan 8.290 nan 0.000 0.562 31 L N 0.048 121.438 121.223 0.278 0.000 2.046 31 L HA -0.051 4.290 4.340 0.001 0.000 0.208 31 L C 2.864 180.027 176.870 0.489 0.000 1.077 31 L CA 1.261 56.352 54.840 0.417 0.000 0.747 31 L CB -0.508 41.762 42.059 0.352 0.000 0.896 31 L HN 0.285 nan 8.230 nan 0.000 0.432 32 E N 0.021 120.471 120.200 0.417 0.000 2.209 32 E HA -0.219 4.132 4.350 0.001 0.000 0.196 32 E C 2.214 178.957 176.600 0.239 0.000 0.993 32 E CA 1.471 58.074 56.400 0.339 0.000 0.819 32 E CB -0.093 29.783 29.700 0.293 0.000 0.745 32 E HN 0.558 nan 8.360 nan 0.000 0.477 33 S N 0.960 116.786 115.700 0.208 0.000 2.474 33 S HA -0.092 4.379 4.470 0.001 0.000 0.235 33 S C 1.737 176.411 174.600 0.124 0.000 0.997 33 S CA 0.692 58.977 58.200 0.142 0.000 0.949 33 S CB -0.471 62.799 63.200 0.117 0.000 0.766 33 S HN 0.456 nan 8.310 nan 0.000 0.517 34 I N -2.404 118.263 120.570 0.162 0.000 3.856 34 I HA 0.554 4.724 4.170 0.001 0.000 0.330 34 I C -0.490 175.653 176.117 0.043 0.000 1.546 34 I CA -0.557 60.796 61.300 0.087 0.000 1.132 34 I CB 0.242 38.284 38.000 0.069 0.000 1.157 34 I HN -0.059 nan 8.210 nan 0.000 0.440 35 D N 0.952 121.417 120.400 0.109 0.000 2.592 35 D HA 0.365 5.005 4.640 0.001 0.000 0.263 35 D C 0.533 176.880 176.300 0.079 0.000 1.132 35 D CA 0.096 54.141 54.000 0.074 0.000 0.996 35 D CB 2.569 43.485 40.800 0.194 0.000 1.442 35 D HN 0.128 nan 8.370 nan 0.000 0.486 36 T N -2.179 112.411 114.554 0.060 0.000 3.092 36 T HA 0.384 4.734 4.350 0.001 0.000 0.258 36 T C 0.700 175.443 174.700 0.071 0.000 1.031 36 T CA -0.142 61.992 62.100 0.057 0.000 0.925 36 T CB -0.496 68.394 68.868 0.036 0.000 1.036 36 T HN 0.249 nan 8.240 nan 0.000 0.544 37 V N -2.474 117.493 119.914 0.088 0.000 3.141 37 V HA 0.755 4.875 4.120 0.001 0.000 0.312 37 V C -1.167 175.002 176.094 0.126 0.000 1.157 37 V CA -1.629 60.730 62.300 0.097 0.000 1.041 37 V CB 2.140 34.001 31.823 0.063 0.000 1.071 37 V HN 0.085 nan 8.190 nan 0.000 0.441 38 K N 0.763 121.270 120.400 0.179 0.000 2.208 38 K HA 0.643 4.963 4.320 0.001 0.000 0.247 38 K C -1.259 175.503 176.600 0.270 0.000 0.953 38 K CA -0.508 55.912 56.287 0.222 0.000 0.837 38 K CB 1.881 34.477 32.500 0.160 0.000 1.131 38 K HN 0.571 nan 8.250 nan 0.000 0.431 39 F N 1.588 121.674 119.950 0.226 0.000 2.518 39 F HA 0.071 4.599 4.527 0.001 0.000 0.359 39 F C 0.604 176.598 175.800 0.323 0.000 1.118 39 F CA 0.386 58.529 58.000 0.239 0.000 1.287 39 F CB 0.419 39.494 39.000 0.126 0.000 1.132 39 F HN 0.376 nan 8.300 nan 0.000 0.587 40 H N 1.385 120.585 119.070 0.217 0.000 2.539 40 H HA 0.563 5.119 4.556 0.001 0.000 0.332 40 H C -0.324 175.102 175.328 0.163 0.000 1.031 40 H CA -1.077 55.062 56.048 0.151 0.000 1.206 40 H CB 1.161 30.980 29.762 0.094 0.000 1.446 40 H HN 0.661 nan 8.280 nan 0.000 0.496 41 A N 3.663 126.606 122.820 0.205 0.000 2.363 41 A HA 0.418 4.738 4.320 0.001 0.000 0.270 41 A C -0.158 177.523 177.584 0.161 0.000 1.121 41 A CA -0.475 51.660 52.037 0.163 0.000 0.800 41 A CB 0.135 19.193 19.000 0.097 0.000 1.052 41 A HN 0.854 nan 8.150 nan 0.000 0.493 42 D N 1.701 122.213 120.400 0.185 0.000 2.780 42 D HA 0.492 5.132 4.640 0.001 0.000 0.242 42 D C -1.097 175.358 176.300 0.258 0.000 1.135 42 D CA -0.260 53.857 54.000 0.194 0.000 0.859 42 D CB 1.768 42.679 40.800 0.184 0.000 1.530 42 D HN 0.250 nan 8.370 nan 0.000 0.493 43 T N 1.794 116.475 114.554 0.211 0.000 2.885 43 T HA 0.631 4.981 4.350 0.001 0.000 0.285 43 T C -0.828 174.036 174.700 0.274 0.000 1.019 43 T CA -0.669 61.520 62.100 0.149 0.000 1.010 43 T CB 1.056 69.939 68.868 0.025 0.000 1.022 43 T HN 0.608 nan 8.240 nan 0.000 0.466 44 W N 0.803 122.122 121.300 0.031 0.000 3.047 44 W HA 0.798 5.458 4.660 0.000 0.000 0.341 44 W C -1.343 175.194 176.519 0.030 0.000 1.225 44 W CA -0.912 56.450 57.345 0.028 0.000 1.150 44 W CB 0.620 30.096 29.460 0.027 0.000 1.470 44 W HN 0.577 nan 8.180 nan 0.000 0.578 45 T N 1.288 115.940 114.554 0.162 0.000 2.883 45 T HA 0.604 4.954 4.350 0.001 0.000 0.296 45 T C -1.139 173.674 174.700 0.188 0.000 1.117 45 T CA -1.153 60.979 62.100 0.052 0.000 1.006 45 T CB 1.891 70.774 68.868 0.026 0.000 1.191 45 T HN 0.483 nan 8.240 nan 0.000 0.508 46 R N 0.637 121.209 120.500 0.120 0.000 2.487 46 R HA 0.504 4.844 4.340 0.001 0.000 0.288 46 R C 0.349 176.677 176.300 0.046 0.000 1.394 46 R CA -0.601 55.557 56.100 0.098 0.000 1.155 46 R CB 1.347 31.716 30.300 0.116 0.000 1.156 46 R HN 0.844 nan 8.270 nan 0.000 0.553 47 G N 1.629 110.443 108.800 0.023 0.000 2.491 47 G HA2 0.005 3.966 3.960 0.001 0.000 0.242 47 G HA3 0.005 3.966 3.960 0.001 0.000 0.242 47 G C 0.825 175.706 174.900 -0.033 0.000 1.266 47 G CA -0.058 45.037 45.100 -0.009 0.000 0.844 47 G HN 0.871 nan 8.290 nan 0.000 0.571 48 N N 1.618 120.274 118.700 -0.074 0.000 2.679 48 N HA -0.407 4.334 4.740 0.001 0.000 0.207 48 N C 1.047 176.493 175.510 -0.106 0.000 0.315 48 N CA 2.558 55.539 53.050 -0.114 0.000 3.395 48 N CB -1.074 37.364 38.487 -0.081 0.000 0.915 48 N HN 0.539 nan 8.380 nan 0.000 0.403 49 D N 0.959 121.327 120.400 -0.053 0.000 2.248 49 D HA -0.049 4.592 4.640 0.001 0.000 0.189 49 D C 1.693 177.974 176.300 -0.031 0.000 1.011 49 D CA 3.337 57.317 54.000 -0.033 0.000 0.868 49 D CB -0.766 40.032 40.800 -0.004 0.000 0.931 49 D HN 0.870 nan 8.370 nan 0.000 0.449 50 G N -3.198 105.604 108.800 0.004 0.000 4.882 50 G HA2 0.473 4.433 3.960 0.001 0.000 0.210 50 G HA3 0.473 4.433 3.960 0.001 0.000 0.210 50 G C 0.578 175.574 174.900 0.159 0.000 0.811 50 G CA 0.323 45.462 45.100 0.065 0.000 0.832 50 G HN 0.679 nan 8.290 nan 0.000 0.467 51 G N -0.609 108.294 108.800 0.173 0.000 2.659 51 G HA2 0.547 4.508 3.960 0.001 0.000 0.214 51 G HA3 0.547 4.508 3.960 0.001 0.000 0.214 51 G C 0.767 175.681 174.900 0.024 0.000 1.191 51 G CA 1.144 46.355 45.100 0.186 0.000 1.141 51 G HN 2.392 nan 8.290 nan 0.000 0.581 52 G N -2.118 106.640 108.800 -0.071 0.000 2.320 52 G HA2 0.711 4.671 3.960 0.001 0.000 0.274 52 G HA3 0.711 4.671 3.960 0.001 0.000 0.274 52 G C 0.253 174.605 174.900 -0.914 0.000 1.324 52 G CA 1.092 45.910 45.100 -0.471 0.000 0.957 52 G HN 2.760 nan 8.290 nan 0.000 0.481 53 G N -2.511 105.071 108.800 -2.030 0.000 2.490 53 G HA2 0.712 4.673 3.960 0.001 0.000 0.308 53 G HA3 0.712 4.673 3.960 0.001 0.000 0.308 53 G C -1.451 172.587 174.900 -1.436 0.000 1.286 53 G CA 0.721 44.780 45.100 -1.734 0.000 0.825 53 G HN 1.346 nan 8.290 nan 0.000 0.479 54 T N 0.980 115.164 114.554 -0.618 0.000 3.050 54 T HA 0.633 4.984 4.350 0.001 0.000 0.310 54 T C -0.434 174.392 174.700 0.210 0.000 0.978 54 T CA -0.265 61.777 62.100 -0.096 0.000 1.013 54 T CB 1.305 70.118 68.868 -0.092 0.000 1.000 54 T HN 0.546 nan 8.240 nan 0.000 0.447 55 S N 3.680 119.631 115.700 0.418 0.000 2.578 55 S HA 0.709 5.180 4.470 0.001 0.000 0.283 55 S C -0.335 174.403 174.600 0.231 0.000 1.195 55 S CA -0.859 57.539 58.200 0.329 0.000 1.050 55 S CB 0.823 64.211 63.200 0.315 0.000 1.012 55 S HN 0.598 nan 8.310 nan 0.000 0.511 56 M N 2.905 122.636 119.600 0.217 0.000 2.183 56 M HA 0.372 4.853 4.480 0.001 0.000 0.277 56 M C -1.694 174.866 176.300 0.434 0.000 0.995 56 M CA -0.472 54.992 55.300 0.275 0.000 0.969 56 M CB 1.883 34.556 32.600 0.123 0.000 1.659 56 M HN 0.292 nan 8.290 nan 0.000 0.462 57 V N 4.199 124.360 119.914 0.412 0.000 2.604 57 V HA 0.601 4.722 4.120 0.001 0.000 0.305 57 V C -0.755 175.332 176.094 -0.012 0.000 1.043 57 V CA -0.719 61.720 62.300 0.231 0.000 0.888 57 V CB 2.808 34.698 31.823 0.110 0.000 0.995 57 V HN 0.825 nan 8.190 nan 0.000 0.429 58 I N 3.704 124.068 120.570 -0.343 0.000 2.474 58 I HA 0.615 4.786 4.170 0.001 0.000 0.294 58 I C -0.722 175.250 176.117 -0.241 0.000 1.005 58 I CA -0.086 60.891 61.300 -0.538 0.000 1.113 58 I CB 1.721 39.019 38.000 -1.170 0.000 1.289 58 I HN 0.758 nan 8.210 nan 0.000 0.436 59 Q N 5.889 125.580 119.800 -0.182 0.000 2.345 59 Q HA 0.344 4.684 4.340 0.001 0.000 0.275 59 Q C -1.328 174.637 176.000 -0.058 0.000 1.063 59 Q CA -0.898 54.846 55.803 -0.099 0.000 0.819 59 Q CB 2.026 30.699 28.738 -0.109 0.000 1.356 59 Q HN 0.633 nan 8.270 nan 0.000 0.418 60 D N 0.714 121.108 120.400 -0.010 0.000 2.746 60 D HA -0.136 4.505 4.640 0.001 0.000 0.236 60 D C 0.020 176.332 176.300 0.019 0.000 1.129 60 D CA 1.372 55.380 54.000 0.013 0.000 0.691 60 D CB -1.069 39.732 40.800 0.001 0.000 1.077 60 D HN 0.782 nan 8.370 nan 0.000 0.432 61 G N -0.314 108.506 108.800 0.035 0.000 2.580 61 G HA2 0.372 4.332 3.960 0.001 0.000 0.278 61 G HA3 0.372 4.332 3.960 0.001 0.000 0.278 61 G C 1.333 176.246 174.900 0.022 0.000 1.212 61 G CA 0.287 45.411 45.100 0.039 0.000 0.939 61 G HN 0.130 nan 8.290 nan 0.000 0.513 62 T N -2.985 111.572 114.554 0.004 0.000 2.951 62 T HA -0.056 4.295 4.350 0.001 0.000 0.268 62 T C 1.912 176.571 174.700 -0.067 0.000 1.073 62 T CA 1.916 64.008 62.100 -0.013 0.000 1.134 62 T CB -0.101 68.761 68.868 -0.011 0.000 0.884 62 T HN 0.331 nan 8.240 nan 0.000 0.479 63 T N 0.276 114.735 114.554 -0.158 0.000 3.045 63 T HA 0.363 4.713 4.350 0.001 0.000 0.239 63 T C -0.077 174.342 174.700 -0.468 0.000 1.008 63 T CA 0.039 61.892 62.100 -0.412 0.000 1.143 63 T CB -0.028 68.418 68.868 -0.704 0.000 0.894 63 T HN 0.385 nan 8.240 nan 0.000 0.451 64 F N 1.705 121.678 119.950 0.037 0.000 2.426 64 F HA 0.425 4.953 4.527 0.001 0.000 0.348 64 F C 1.296 177.102 175.800 0.011 0.000 1.124 64 F CA -0.938 57.085 58.000 0.039 0.000 1.008 64 F CB 1.791 40.812 39.000 0.034 0.000 1.139 64 F HN 0.014 nan 8.300 nan 0.000 0.452 65 E N 2.755 123.078 120.200 0.205 0.000 2.107 65 E HA -0.054 4.297 4.350 0.001 0.000 0.191 65 E C 0.113 176.763 176.600 0.084 0.000 0.982 65 E CA 0.956 57.426 56.400 0.116 0.000 0.809 65 E CB 0.419 30.179 29.700 0.100 0.000 0.756 65 E HN 0.546 nan 8.360 nan 0.000 0.459 66 K N -1.171 119.302 120.400 0.121 0.000 2.569 66 K HA 0.486 4.806 4.320 0.001 0.000 0.259 66 K C -1.497 175.166 176.600 0.106 0.000 0.932 66 K CA -0.188 56.144 56.287 0.076 0.000 0.833 66 K CB 1.900 34.437 32.500 0.060 0.000 1.340 66 K HN 0.148 nan 8.250 nan 0.000 0.429 67 G N 0.768 109.586 108.800 0.029 0.000 2.632 67 G HA2 0.634 4.595 3.960 0.001 0.000 0.292 67 G HA3 0.634 4.595 3.960 0.001 0.000 0.292 67 G C -1.414 173.564 174.900 0.129 0.000 1.465 67 G CA -0.456 44.668 45.100 0.040 0.000 0.824 67 G HN 0.684 nan 8.290 nan 0.000 0.509 68 G N -1.482 107.421 108.800 0.172 0.000 2.612 68 G HA2 0.671 4.631 3.960 0.001 0.000 0.298 68 G HA3 0.671 4.631 3.960 0.001 0.000 0.298 68 G C -1.513 173.482 174.900 0.158 0.000 1.336 68 G CA -0.650 44.589 45.100 0.232 0.000 0.953 68 G HN 1.215 nan 8.290 nan 0.000 0.482 69 V N 2.258 122.239 119.914 0.111 0.000 2.385 69 V HA 0.347 4.468 4.120 0.001 0.000 0.277 69 V C -0.972 175.139 176.094 0.029 0.000 1.012 69 V CA -1.199 61.085 62.300 -0.026 0.000 0.832 69 V CB 0.931 32.628 31.823 -0.210 0.000 1.028 69 V HN 0.615 nan 8.190 nan 0.000 0.436 70 N N 2.710 121.454 118.700 0.072 0.000 2.430 70 N HA 0.668 5.409 4.740 0.001 0.000 0.292 70 N C -0.640 174.940 175.510 0.118 0.000 1.051 70 N CA -0.318 52.815 53.050 0.137 0.000 0.917 70 N CB 2.494 41.090 38.487 0.181 0.000 1.164 70 N HN 0.348 nan 8.380 nan 0.000 0.484 71 V N 0.643 120.626 119.914 0.114 0.000 2.513 71 V HA 0.590 4.711 4.120 0.001 0.000 0.299 71 V C -0.144 175.983 176.094 0.056 0.000 1.035 71 V CA -0.510 61.827 62.300 0.061 0.000 0.889 71 V CB 1.746 33.567 31.823 -0.004 0.000 0.988 71 V HN 0.660 nan 8.190 nan 0.000 0.440 72 S N 3.279 119.015 115.700 0.060 0.000 2.547 72 S HA 0.831 5.302 4.470 0.001 0.000 0.281 72 S C -1.320 173.257 174.600 -0.039 0.000 1.118 72 S CA -0.425 57.824 58.200 0.083 0.000 0.947 72 S CB 1.688 65.018 63.200 0.217 0.000 1.053 72 S HN 0.480 nan 8.310 nan 0.000 0.482 73 V N 4.417 124.272 119.914 -0.098 0.000 2.638 73 V HA 0.658 4.778 4.120 0.001 0.000 0.306 73 V C -0.994 174.948 176.094 -0.252 0.000 1.052 73 V CA -0.651 61.501 62.300 -0.246 0.000 0.885 73 V CB 1.905 33.630 31.823 -0.164 0.000 0.999 73 V HN 0.694 nan 8.190 nan 0.000 0.424 74 V N 4.962 124.563 119.914 -0.520 0.000 2.524 74 V HA 0.477 4.597 4.120 0.001 0.000 0.297 74 V C -1.403 174.263 176.094 -0.715 0.000 1.035 74 V CA -0.718 61.365 62.300 -0.361 0.000 0.867 74 V CB 1.606 33.384 31.823 -0.074 0.000 1.004 74 V HN 0.770 nan 8.190 nan 0.000 0.426 75 Y N 2.818 122.871 120.300 -0.411 0.000 2.328 75 Y HA 0.833 5.384 4.550 0.001 0.000 0.337 75 Y C 0.813 176.279 175.900 -0.723 0.000 1.008 75 Y CA -0.137 57.626 58.100 -0.562 0.000 1.129 75 Y CB 2.166 40.449 38.460 -0.294 0.000 1.185 75 Y HN 0.788 nan 8.280 nan 0.000 0.476 76 G N 1.858 109.995 108.800 -1.105 0.000 2.600 76 G HA2 0.443 4.404 3.960 0.001 0.000 0.293 76 G HA3 0.443 4.404 3.960 0.001 0.000 0.293 76 G C -1.932 172.580 174.900 -0.648 0.000 1.408 76 G CA -1.003 43.542 45.100 -0.925 0.000 0.782 76 G HN 0.376 nan 8.290 nan 0.000 0.482 77 Q N -0.506 119.244 119.800 -0.083 0.000 2.274 77 Q HA 0.596 4.937 4.340 0.001 0.000 0.260 77 Q C -1.236 174.980 176.000 0.360 0.000 0.974 77 Q CA -0.628 55.251 55.803 0.126 0.000 0.876 77 Q CB 2.846 31.628 28.738 0.073 0.000 1.297 77 Q HN 0.363 nan 8.270 nan 0.000 0.446 78 L N 2.203 123.611 121.223 0.309 0.000 2.415 78 L HA 0.256 4.597 4.340 0.001 0.000 0.268 78 L C -0.274 176.683 176.870 0.145 0.000 0.984 78 L CA -0.475 54.505 54.840 0.233 0.000 0.853 78 L CB 1.803 43.995 42.059 0.222 0.000 1.215 78 L HN 0.706 nan 8.230 nan 0.000 0.419 79 S N 2.968 118.736 115.700 0.114 0.000 2.549 79 S HA 0.173 4.644 4.470 0.001 0.000 0.286 79 S C -1.829 172.816 174.600 0.075 0.000 1.314 79 S CA -0.961 57.291 58.200 0.086 0.000 1.062 79 S CB 0.784 64.027 63.200 0.072 0.000 0.865 79 S HN 0.440 nan 8.310 nan 0.000 0.498 80 P HA -0.161 nan 4.420 nan 0.000 0.219 80 P C 1.438 178.767 177.300 0.048 0.000 1.144 80 P CA 1.798 64.934 63.100 0.060 0.000 0.806 80 P CB -0.176 31.557 31.700 0.055 0.000 0.771 81 A N -0.185 122.663 122.820 0.046 0.000 1.873 81 A HA -0.057 4.264 4.320 0.001 0.000 0.215 81 A C 2.302 179.909 177.584 0.038 0.000 1.186 81 A CA 2.094 54.154 52.037 0.039 0.000 0.616 81 A CB -1.437 17.585 19.000 0.038 0.000 0.823 81 A HN 0.224 nan 8.150 nan 0.000 0.442 82 A N -0.910 121.938 122.820 0.046 0.000 1.935 82 A HA 0.196 4.516 4.320 0.001 0.000 0.214 82 A C 2.162 179.760 177.584 0.024 0.000 1.178 82 A CA 1.196 53.258 52.037 0.042 0.000 0.640 82 A CB -0.831 18.205 19.000 0.061 0.000 0.825 82 A HN 0.312 nan 8.150 nan 0.000 0.447 83 V N 0.295 120.231 119.914 0.036 0.000 2.250 83 V HA -0.334 3.786 4.120 0.001 0.000 0.250 83 V C 2.882 178.995 176.094 0.031 0.000 1.060 83 V CA 2.608 64.932 62.300 0.041 0.000 1.030 83 V CB -1.025 30.841 31.823 0.072 0.000 0.643 83 V HN 0.736 nan 8.190 nan 0.000 0.445 84 S N 0.065 115.784 115.700 0.031 0.000 2.378 84 S HA -0.339 4.131 4.470 0.001 0.000 0.229 84 S C 2.057 176.662 174.600 0.007 0.000 1.052 84 S CA 2.460 60.673 58.200 0.022 0.000 1.084 84 S CB -0.518 62.694 63.200 0.021 0.000 0.950 84 S HN 0.707 nan 8.310 nan 0.000 0.440 85 A N 2.074 124.896 122.820 0.003 0.000 1.930 85 A HA 0.108 4.428 4.320 0.001 0.000 0.217 85 A C 2.000 179.566 177.584 -0.029 0.000 1.175 85 A CA 1.436 53.468 52.037 -0.010 0.000 0.627 85 A CB -0.727 18.272 19.000 -0.001 0.000 0.815 85 A HN 0.882 nan 8.150 nan 0.000 0.443 86 M N -2.099 117.484 119.600 -0.028 0.000 3.376 86 M HA 0.404 4.884 4.480 0.001 0.000 0.218 86 M C 0.409 176.713 176.300 0.007 0.000 1.295 86 M CA 0.512 55.799 55.300 -0.022 0.000 1.386 86 M CB 0.043 32.621 32.600 -0.038 0.000 1.205 86 M HN 0.126 nan 8.290 nan 0.000 0.496 87 K N 0.282 120.662 120.400 -0.033 0.000 2.435 87 K HA 0.376 4.696 4.320 0.001 0.000 0.199 87 K C 1.935 178.483 176.600 -0.088 0.000 1.153 87 K CA 0.614 56.877 56.287 -0.039 0.000 0.974 87 K CB 0.399 32.892 32.500 -0.011 0.000 0.997 87 K HN 0.514 nan 8.250 nan 0.000 0.547 88 A N 1.279 124.043 122.820 -0.094 0.000 2.024 88 A HA -0.181 4.140 4.320 0.001 0.000 0.220 88 A C 1.239 178.721 177.584 -0.170 0.000 1.164 88 A CA 1.893 53.866 52.037 -0.106 0.000 0.643 88 A CB -0.156 18.795 19.000 -0.081 0.000 0.806 88 A HN 0.255 nan 8.150 nan 0.000 0.451 89 D N -2.217 118.008 120.400 -0.290 0.000 2.454 89 D HA 0.081 4.722 4.640 0.001 0.000 0.219 89 D C -0.347 175.489 176.300 -0.773 0.000 1.081 89 D CA 0.266 53.959 54.000 -0.511 0.000 0.867 89 D CB 0.128 40.534 40.800 -0.657 0.000 1.054 89 D HN 0.494 nan 8.370 nan 0.000 0.500 90 H N 1.938 120.813 119.070 -0.324 0.000 2.762 90 H HA 0.214 4.771 4.556 0.001 0.000 0.310 90 H C 0.081 175.263 175.328 -0.243 0.000 1.004 90 H CA -0.449 55.325 56.048 -0.457 0.000 1.267 90 H CB 1.242 30.509 29.762 -0.825 0.000 1.437 90 H HN 0.034 nan 8.280 nan 0.000 0.498 91 K N 1.503 121.849 120.400 -0.089 0.000 2.230 91 K HA 0.065 4.386 4.320 0.001 0.000 0.253 91 K C 0.214 176.811 176.600 -0.006 0.000 1.008 91 K CA -0.294 55.969 56.287 -0.039 0.000 0.910 91 K CB 0.730 33.208 32.500 -0.036 0.000 0.994 91 K HN 0.421 nan 8.250 nan 0.000 0.495 92 N N -2.077 116.629 118.700 0.010 0.000 2.924 92 N HA -0.207 4.534 4.740 0.001 0.000 0.210 92 N C -0.447 175.109 175.510 0.076 0.000 0.902 92 N CA 1.412 54.481 53.050 0.031 0.000 1.061 92 N CB -1.444 37.045 38.487 0.004 0.000 0.985 92 N HN 0.554 nan 8.380 nan 0.000 0.600 93 L N 1.636 122.919 121.223 0.100 0.000 2.467 93 L HA 0.249 4.589 4.340 0.001 0.000 0.270 93 L C 0.994 177.924 176.870 0.101 0.000 1.205 93 L CA 0.660 55.586 54.840 0.142 0.000 0.828 93 L CB 0.505 42.656 42.059 0.154 0.000 1.101 93 L HN 0.166 nan 8.230 nan 0.000 0.479 94 R N 2.501 123.070 120.500 0.115 0.000 3.378 94 R HA 0.635 4.976 4.340 0.001 0.000 0.224 94 R C -0.852 175.498 176.300 0.083 0.000 1.689 94 R CA -1.085 55.069 56.100 0.090 0.000 0.985 94 R CB 0.097 30.454 30.300 0.096 0.000 1.957 94 R HN 0.572 nan 8.270 nan 0.000 0.541 95 L N 2.061 123.329 121.223 0.076 0.000 3.509 95 L HA -0.143 4.197 4.340 0.001 0.000 0.608 95 L C -2.260 174.642 176.870 0.053 0.000 1.032 95 L CA -0.601 54.278 54.840 0.065 0.000 1.125 95 L CB -1.445 40.658 42.059 0.072 0.000 1.218 95 L HN 0.385 nan 8.230 nan 0.000 0.727 96 P HA 0.249 nan 4.420 nan 0.000 0.277 96 P C -0.548 176.771 177.300 0.032 0.000 1.240 96 P CA -0.248 62.872 63.100 0.034 0.000 0.798 96 P CB 0.930 32.647 31.700 0.028 0.000 0.979 97 E N 0.959 121.176 120.200 0.027 0.000 2.070 97 E HA 0.289 4.640 4.350 0.001 0.000 0.261 97 E C -0.888 175.724 176.600 0.020 0.000 0.926 97 E CA -0.263 56.152 56.400 0.025 0.000 0.760 97 E CB 0.359 30.074 29.700 0.024 0.000 1.133 97 E HN 0.380 nan 8.360 nan 0.000 0.420 98 D N 2.364 122.776 120.400 0.020 0.000 2.229 98 D HA 0.196 4.837 4.640 0.001 0.000 0.249 98 D C -2.020 174.288 176.300 0.014 0.000 1.027 98 D CA -2.128 51.882 54.000 0.017 0.000 0.923 98 D CB 1.053 41.864 40.800 0.018 0.000 1.174 98 D HN 0.123 nan 8.370 nan 0.000 0.443 99 P HA -0.019 nan 4.420 nan 0.000 0.234 99 P C -0.617 176.690 177.300 0.011 0.000 1.457 99 P CA 0.596 63.702 63.100 0.010 0.000 0.891 99 P CB 0.031 31.736 31.700 0.008 0.000 1.734 100 K N -2.109 118.298 120.400 0.012 0.000 3.436 100 K HA -0.084 4.237 4.320 0.001 0.000 0.260 100 K C 0.894 177.503 176.600 0.014 0.000 1.281 100 K CA 1.571 57.866 56.287 0.012 0.000 0.925 100 K CB -1.722 30.785 32.500 0.011 0.000 1.495 100 K HN 0.509 nan 8.250 nan 0.000 0.528 101 T N -4.476 110.087 114.554 0.016 0.000 2.977 101 T HA 0.540 4.891 4.350 0.001 0.000 0.152 101 T C 1.153 175.866 174.700 0.021 0.000 0.867 101 T CA 1.325 63.436 62.100 0.018 0.000 0.917 101 T CB 0.203 69.082 68.868 0.018 0.000 2.051 101 T HN 0.835 nan 8.240 nan 0.000 0.350 102 G N 1.455 110.269 108.800 0.023 0.000 2.633 102 G HA2 -0.069 3.892 3.960 0.001 0.000 0.263 102 G HA3 -0.069 3.892 3.960 0.001 0.000 0.263 102 G C -0.507 174.412 174.900 0.031 0.000 1.310 102 G CA 0.033 45.150 45.100 0.027 0.000 0.914 102 G HN 1.123 nan 8.290 nan 0.000 0.569 103 L N 1.039 122.284 121.223 0.037 0.000 2.457 103 L HA 0.282 4.622 4.340 0.001 0.000 0.259 103 L C -2.256 174.640 176.870 0.044 0.000 1.377 103 L CA -1.138 53.726 54.840 0.040 0.000 0.887 103 L CB 2.285 44.370 42.059 0.044 0.000 1.085 103 L HN 0.430 nan 8.230 nan 0.000 0.509 104 P HA 0.075 nan 4.420 nan 0.000 0.244 104 P C 0.838 178.163 177.300 0.042 0.000 1.769 104 P CA -0.061 63.064 63.100 0.042 0.000 1.102 104 P CB 0.803 32.524 31.700 0.035 0.000 1.937 105 V N 1.816 121.759 119.914 0.048 0.000 3.546 105 V HA -0.144 3.976 4.120 0.001 0.000 0.272 105 V C 1.348 177.470 176.094 0.048 0.000 1.228 105 V CA 1.342 63.670 62.300 0.047 0.000 1.184 105 V CB -1.998 29.857 31.823 0.054 0.000 0.886 105 V HN 0.596 nan 8.190 nan 0.000 0.508 106 T N -0.517 114.065 114.554 0.047 0.000 14.059 106 T HA -0.437 3.914 4.350 0.001 0.000 0.419 106 T C 0.882 175.614 174.700 0.053 0.000 1.441 106 T CA 1.663 63.790 62.100 0.046 0.000 2.333 106 T CB -1.066 67.824 68.868 0.038 0.000 2.762 106 T HN 0.706 nan 8.240 nan 0.000 0.312 107 D N 1.024 121.452 120.400 0.047 0.000 4.317 107 D HA -0.068 4.573 4.640 0.001 0.000 0.179 107 D C 0.543 176.879 176.300 0.060 0.000 0.943 107 D CA 3.935 57.967 54.000 0.052 0.000 2.144 107 D CB -1.507 39.327 40.800 0.056 0.000 1.133 107 D HN 2.553 nan 8.370 nan 0.000 0.427 108 G N 0.369 109.212 108.800 0.072 0.000 2.798 108 G HA2 0.292 4.252 3.960 0.001 0.000 0.658 108 G HA3 0.292 4.252 3.960 0.001 0.000 0.658 108 G C -0.225 174.733 174.900 0.097 0.000 1.148 108 G CA 0.485 45.638 45.100 0.087 0.000 1.200 108 G HN 1.143 nan 8.290 nan 0.000 0.519 109 V N 2.096 122.080 119.914 0.117 0.000 2.655 109 V HA 0.510 4.630 4.120 0.001 0.000 0.300 109 V C 1.060 177.235 176.094 0.134 0.000 1.044 109 V CA 0.037 62.416 62.300 0.132 0.000 1.095 109 V CB 0.903 32.815 31.823 0.148 0.000 0.952 109 V HN 0.710 nan 8.190 nan 0.000 0.485 110 K N 5.928 126.379 120.400 0.085 0.000 2.258 110 K HA 0.470 4.791 4.320 0.001 0.000 0.264 110 K C -0.564 175.926 176.600 -0.183 0.000 1.007 110 K CA 0.279 56.508 56.287 -0.097 0.000 0.941 110 K CB 0.574 32.998 32.500 -0.125 0.000 0.966 110 K HN 0.635 nan 8.250 nan 0.000 0.480 111 F N 0.447 120.077 119.950 -0.534 0.000 2.613 111 F HA 0.617 5.144 4.527 0.001 0.000 0.310 111 F C -1.491 173.800 175.800 -0.849 0.000 1.085 111 F CA -1.542 56.028 58.000 -0.717 0.000 0.945 111 F CB 0.988 39.671 39.000 -0.528 0.000 1.298 111 F HN 0.331 nan 8.300 nan 0.000 0.455 112 F N 2.580 121.998 119.950 -0.887 0.000 2.482 112 F HA 0.881 5.408 4.527 0.001 0.000 0.331 112 F C -1.119 174.377 175.800 -0.507 0.000 1.115 112 F CA -0.819 56.759 58.000 -0.703 0.000 0.955 112 F CB 1.500 40.256 39.000 -0.406 0.000 1.136 112 F HN 0.971 nan 8.300 nan 0.000 0.452 113 A N 4.714 126.940 122.820 -0.989 0.000 2.414 113 A HA 0.810 5.131 4.320 0.001 0.000 0.306 113 A C -1.273 175.828 177.584 -0.805 0.000 1.054 113 A CA -0.313 51.352 52.037 -0.620 0.000 0.724 113 A CB 0.759 19.728 19.000 -0.051 0.000 1.267 113 A HN 1.404 nan 8.150 nan 0.000 0.418 114 C N 0.038 119.104 119.300 -0.390 0.000 3.086 114 C HA 1.052 5.512 4.460 0.001 0.000 0.311 114 C C 0.085 175.082 174.990 0.011 0.000 1.260 114 C CA 0.136 59.044 59.018 -0.184 0.000 1.426 114 C CB 1.146 28.829 27.740 -0.095 0.000 1.826 114 C HN 2.149 nan 8.230 nan 0.000 0.474 115 G N 0.876 109.699 108.800 0.040 0.000 2.601 115 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 115 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 115 G C -2.337 172.623 174.900 0.101 0.000 1.456 115 G CA -0.683 44.469 45.100 0.088 0.000 0.804 115 G HN 1.390 nan 8.290 nan 0.000 0.499 116 L N 0.763 122.065 121.223 0.133 0.000 2.322 116 L HA 0.853 5.193 4.340 0.001 0.000 0.281 116 L C -0.152 176.725 176.870 0.012 0.000 1.014 116 L CA -0.648 54.261 54.840 0.115 0.000 0.815 116 L CB 1.988 44.193 42.059 0.243 0.000 1.247 116 L HN 0.603 nan 8.230 nan 0.000 0.421 117 S N 6.486 122.190 115.700 0.007 0.000 2.557 117 S HA 0.705 5.176 4.470 0.001 0.000 0.291 117 S C -0.923 173.661 174.600 -0.027 0.000 1.116 117 S CA -0.744 57.438 58.200 -0.032 0.000 0.992 117 S CB 1.257 64.490 63.200 0.054 0.000 1.028 117 S HN 0.761 nan 8.310 nan 0.000 0.484 118 M N 5.304 124.841 119.600 -0.106 0.000 2.378 118 M HA 0.733 5.213 4.480 0.001 0.000 0.289 118 M C -2.268 173.992 176.300 -0.067 0.000 1.136 118 M CA -0.515 54.722 55.300 -0.104 0.000 0.917 118 M CB 1.914 34.378 32.600 -0.226 0.000 1.669 118 M HN 0.437 nan 8.290 nan 0.000 0.461 119 V N 5.555 125.447 119.914 -0.036 0.000 2.686 119 V HA 0.602 4.722 4.120 0.001 0.000 0.306 119 V C -0.934 175.028 176.094 -0.220 0.000 1.065 119 V CA -0.701 61.537 62.300 -0.103 0.000 0.894 119 V CB 2.107 33.916 31.823 -0.023 0.000 1.004 119 V HN 0.720 nan 8.190 nan 0.000 0.424 120 I N 4.020 124.384 120.570 -0.343 0.000 2.466 120 I HA 0.499 4.669 4.170 0.001 0.000 0.289 120 I C -0.714 175.221 176.117 -0.304 0.000 1.026 120 I CA -0.457 60.683 61.300 -0.268 0.000 1.078 120 I CB 1.883 39.763 38.000 -0.200 0.000 1.249 120 I HN 0.618 nan 8.210 nan 0.000 0.429 121 H N 5.769 124.868 119.070 0.048 0.000 2.718 121 H HA 0.372 4.929 4.556 0.001 0.000 0.295 121 H C -2.475 172.964 175.328 0.185 0.000 1.051 121 H CA -1.769 54.304 56.048 0.043 0.000 1.260 121 H CB 1.724 31.447 29.762 -0.065 0.000 1.403 121 H HN 0.184 nan 8.280 nan 0.000 0.488 122 P HA -0.051 nan 4.420 nan 0.000 0.272 122 P C 1.284 178.640 177.300 0.093 0.000 1.230 122 P CA -0.223 63.027 63.100 0.249 0.000 0.788 122 P CB 1.509 33.304 31.700 0.159 0.000 0.949 123 V N 0.047 119.975 119.914 0.024 0.000 2.307 123 V HA -0.129 3.992 4.120 0.001 0.000 0.245 123 V C 1.202 177.206 176.094 -0.150 0.000 1.045 123 V CA 1.536 63.820 62.300 -0.026 0.000 1.024 123 V CB -0.853 30.973 31.823 0.004 0.000 0.651 123 V HN 0.653 nan 8.190 nan 0.000 0.449 124 N N 0.460 119.085 118.700 -0.124 0.000 2.470 124 N HA 0.078 4.818 4.740 0.001 0.000 0.268 124 N C -1.797 173.591 175.510 -0.203 0.000 1.136 124 N CA -1.537 51.385 53.050 -0.214 0.000 0.961 124 N CB 1.769 40.274 38.487 0.030 0.000 1.067 124 N HN 0.016 nan 8.380 nan 0.000 0.468 125 P HA -0.165 nan 4.420 nan 0.000 0.217 125 P C 0.632 177.892 177.300 -0.067 0.000 1.148 125 P CA 1.449 64.421 63.100 -0.214 0.000 0.834 125 P CB 0.106 31.641 31.700 -0.275 0.000 0.783 126 H N -1.766 117.409 119.070 0.175 0.000 2.535 126 H HA 0.299 4.855 4.556 0.001 0.000 0.273 126 H C 0.802 176.234 175.328 0.173 0.000 0.983 126 H CA 0.407 56.624 56.048 0.282 0.000 1.238 126 H CB -0.073 29.784 29.762 0.158 0.000 1.412 126 H HN 0.063 nan 8.280 nan 0.000 0.562 127 A N 3.540 126.449 122.820 0.149 0.000 2.276 127 A HA 0.359 4.679 4.320 0.001 0.000 0.300 127 A C -2.204 175.443 177.584 0.105 0.000 1.235 127 A CA -1.449 50.633 52.037 0.076 0.000 0.867 127 A CB 0.646 19.649 19.000 0.005 0.000 1.137 127 A HN -0.025 nan 8.150 nan 0.000 0.527 128 P HA 0.212 nan 4.420 nan 0.000 0.277 128 P C -0.022 177.391 177.300 0.190 0.000 1.240 128 P CA -0.050 63.125 63.100 0.125 0.000 0.798 128 P CB 0.652 32.409 31.700 0.095 0.000 0.979 129 T N 1.325 115.917 114.554 0.064 0.000 2.918 129 T HA 0.304 4.655 4.350 0.001 0.000 0.302 129 T C 0.347 174.998 174.700 -0.081 0.000 1.045 129 T CA 0.690 62.766 62.100 -0.040 0.000 1.114 129 T CB 0.055 68.813 68.868 -0.184 0.000 0.965 129 T HN 0.451 nan 8.240 nan 0.000 0.540 130 T N 1.583 116.027 114.554 -0.185 0.000 2.883 130 T HA 0.470 4.820 4.350 0.001 0.000 0.296 130 T C -1.761 172.848 174.700 -0.152 0.000 1.117 130 T CA -0.760 61.206 62.100 -0.223 0.000 1.006 130 T CB 1.298 69.928 68.868 -0.398 0.000 1.191 130 T HN 0.728 nan 8.240 nan 0.000 0.508 131 H N 2.604 121.555 119.070 -0.199 0.000 2.930 131 H HA 0.711 5.268 4.556 0.001 0.000 0.371 131 H C -2.100 173.118 175.328 -0.185 0.000 1.169 131 H CA -0.661 55.280 56.048 -0.179 0.000 1.157 131 H CB 1.865 31.554 29.762 -0.121 0.000 1.789 131 H HN 0.641 nan 8.280 nan 0.000 0.547 132 L N 4.478 125.109 121.223 -0.987 0.000 2.472 132 L HA 0.444 4.785 4.340 0.001 0.000 0.260 132 L C -1.816 174.454 176.870 -0.999 0.000 0.963 132 L CA -0.612 53.667 54.840 -0.934 0.000 0.829 132 L CB 2.088 43.710 42.059 -0.729 0.000 1.348 132 L HN 0.703 nan 8.230 nan 0.000 0.408 133 N N 3.067 121.138 118.700 -1.048 0.000 2.369 133 N HA 0.400 5.140 4.740 0.001 0.000 0.287 133 N C -2.250 172.572 175.510 -1.146 0.000 1.067 133 N CA -0.252 52.325 53.050 -0.788 0.000 0.888 133 N CB 1.764 39.949 38.487 -0.502 0.000 1.616 133 N HN 0.567 nan 8.380 nan 0.000 0.482 134 Y N 2.206 122.317 120.300 -0.314 0.000 2.373 134 Y HA 0.480 5.030 4.550 0.001 0.000 0.336 134 Y C 0.320 176.224 175.900 0.007 0.000 0.979 134 Y CA -0.906 57.068 58.100 -0.211 0.000 1.080 134 Y CB 1.673 39.928 38.460 -0.342 0.000 1.190 134 Y HN 0.450 nan 8.280 nan 0.000 0.446 135 R N 1.331 121.935 120.500 0.174 0.000 2.799 135 R HA 0.735 5.076 4.340 0.001 0.000 0.270 135 R C -2.328 174.081 176.300 0.182 0.000 1.010 135 R CA -1.159 55.030 56.100 0.149 0.000 0.916 135 R CB 2.520 32.841 30.300 0.035 0.000 1.228 135 R HN 0.604 nan 8.270 nan 0.000 0.469 136 Y N 0.994 121.229 120.300 -0.108 0.000 2.562 136 Y HA 0.690 5.240 4.550 0.001 0.000 0.345 136 Y C -2.118 173.637 175.900 -0.243 0.000 1.045 136 Y CA -1.524 56.352 58.100 -0.375 0.000 1.028 136 Y CB 2.315 40.446 38.460 -0.549 0.000 1.297 136 Y HN 0.704 nan 8.280 nan 0.000 0.463 137 F N 4.772 123.754 119.950 -1.614 0.000 2.591 137 F HA 0.592 5.119 4.527 0.001 0.000 0.309 137 F C -1.637 173.330 175.800 -1.388 0.000 1.098 137 F CA -0.314 56.884 58.000 -1.336 0.000 0.937 137 F CB 1.737 39.840 39.000 -1.493 0.000 1.250 137 F HN 0.641 nan 8.300 nan 0.000 0.447 138 E N 2.203 121.610 120.200 -1.323 0.000 2.366 138 E HA 0.498 4.848 4.350 0.001 0.000 0.278 138 E C -1.638 174.637 176.600 -0.542 0.000 0.923 138 E CA -1.046 54.984 56.400 -0.617 0.000 0.761 138 E CB 2.106 31.782 29.700 -0.040 0.000 1.231 138 E HN 0.581 nan 8.360 nan 0.000 0.443 139 T N -1.064 113.447 114.554 -0.071 0.000 2.902 139 T HA 0.520 4.870 4.350 0.001 0.000 0.280 139 T C -0.770 174.182 174.700 0.420 0.000 0.992 139 T CA -0.580 61.596 62.100 0.126 0.000 1.015 139 T CB 0.609 69.599 68.868 0.203 0.000 1.044 139 T HN 0.471 nan 8.240 nan 0.000 0.520 140 W N 2.145 123.468 121.300 0.039 0.000 2.656 140 W HA 0.440 5.100 4.660 0.001 0.000 0.327 140 W C -0.825 175.723 176.519 0.048 0.000 1.041 140 W CA -1.445 55.920 57.345 0.034 0.000 1.229 140 W CB 0.965 30.438 29.460 0.021 0.000 1.397 140 W HN 0.810 nan 8.180 nan 0.000 0.479 141 N N 1.924 120.733 118.700 0.182 0.000 2.439 141 N HA 0.107 4.848 4.740 0.001 0.000 0.249 141 N C -0.158 175.401 175.510 0.081 0.000 1.003 141 N CA -0.584 52.536 53.050 0.118 0.000 0.942 141 N CB 0.665 39.200 38.487 0.080 0.000 1.115 141 N HN 0.363 nan 8.380 nan 0.000 0.505 142 Q N 1.162 121.022 119.800 0.100 0.000 3.239 142 Q HA -0.219 4.122 4.340 0.001 0.000 0.348 142 Q C -0.632 175.392 176.000 0.039 0.000 1.125 142 Q CA 1.249 57.101 55.803 0.082 0.000 1.204 142 Q CB -0.657 28.122 28.738 0.067 0.000 1.168 142 Q HN 0.955 nan 8.270 nan 0.000 0.411 143 D N -1.483 118.929 120.400 0.019 0.000 4.432 143 D HA -0.066 4.575 4.640 0.001 0.000 0.097 143 D C 0.631 176.829 176.300 -0.170 0.000 0.397 143 D CA 1.037 55.004 54.000 -0.055 0.000 0.575 143 D CB -1.018 39.755 40.800 -0.045 0.000 1.638 143 D HN 0.530 nan 8.370 nan 0.000 0.034 144 G N 0.134 108.818 108.800 -0.194 0.000 2.219 144 G HA2 -0.327 3.633 3.960 0.001 0.000 0.271 144 G HA3 -0.327 3.633 3.960 0.001 0.000 0.271 144 G C 0.534 174.783 174.900 -1.085 0.000 0.991 144 G CA 1.338 45.978 45.100 -0.767 0.000 0.685 144 G HN 1.042 nan 8.290 nan 0.000 0.531 145 T N -0.123 114.129 114.554 -0.503 0.000 2.922 145 T HA 0.585 4.936 4.350 0.001 0.000 0.285 145 T C -2.445 172.140 174.700 -0.191 0.000 1.005 145 T CA -1.758 60.124 62.100 -0.363 0.000 1.061 145 T CB 2.380 71.137 68.868 -0.186 0.000 1.007 145 T HN 0.074 nan 8.240 nan 0.000 0.502 146 P HA 0.114 nan 4.420 nan 0.000 0.264 146 P C 0.312 177.742 177.300 0.217 0.000 1.229 146 P CA 0.130 63.312 63.100 0.137 0.000 0.780 146 P CB 0.653 32.435 31.700 0.138 0.000 0.808 147 Q N 1.779 121.724 119.800 0.241 0.000 1.838 147 Q HA 0.009 4.350 4.340 0.001 0.000 0.242 147 Q C 0.379 176.550 176.000 0.284 0.000 0.966 147 Q CA 1.170 57.110 55.803 0.229 0.000 0.870 147 Q CB -0.412 28.442 28.738 0.193 0.000 0.911 147 Q HN 0.432 nan 8.270 nan 0.000 0.434 148 T N 1.392 116.101 114.554 0.259 0.000 2.922 148 T HA 0.381 4.732 4.350 0.001 0.000 0.285 148 T C -0.506 174.371 174.700 0.295 0.000 1.005 148 T CA -0.579 61.660 62.100 0.231 0.000 1.061 148 T CB 0.674 69.700 68.868 0.263 0.000 1.007 148 T HN 0.409 nan 8.240 nan 0.000 0.502 149 W N 0.727 122.140 121.300 0.188 0.000 3.153 149 W HA 0.570 5.231 4.660 0.001 0.000 0.316 149 W C -2.635 174.037 176.519 0.255 0.000 1.255 149 W CA -1.695 55.629 57.345 -0.036 0.000 1.192 149 W CB 0.392 29.889 29.460 0.061 0.000 1.400 149 W HN 0.897 nan 8.180 nan 0.000 0.568 150 W N 0.471 121.998 121.300 0.377 0.000 2.982 150 W HA 0.741 5.402 4.660 0.001 0.000 0.344 150 W C -2.595 174.196 176.519 0.453 0.000 1.215 150 W CA -1.642 55.990 57.345 0.479 0.000 1.182 150 W CB 0.203 29.797 29.460 0.224 0.000 1.437 150 W HN 0.223 nan 8.180 nan 0.000 0.570 151 F N 1.617 122.092 119.950 0.875 0.000 2.507 151 F HA 0.885 5.412 4.527 0.001 0.000 0.327 151 F C 0.848 177.081 175.800 0.722 0.000 1.068 151 F CA -0.695 57.763 58.000 0.763 0.000 0.965 151 F CB 2.183 41.656 39.000 0.787 0.000 1.192 151 F HN 0.702 nan 8.300 nan 0.000 0.476 152 G N -0.532 108.548 108.800 0.467 0.000 2.574 152 G HA2 0.716 4.676 3.960 0.001 0.000 0.299 152 G HA3 0.716 4.676 3.960 0.001 0.000 0.299 152 G C -0.783 173.679 174.900 -0.730 0.000 1.298 152 G CA -0.429 44.521 45.100 -0.250 0.000 0.952 152 G HN 1.061 nan 8.290 nan 0.000 0.477 153 G N -1.763 106.051 108.800 -1.643 0.000 2.344 153 G HA2 0.778 4.738 3.960 0.001 0.000 0.282 153 G HA3 0.778 4.738 3.960 0.001 0.000 0.282 153 G C -0.144 173.869 174.900 -1.478 0.000 1.281 153 G CA 0.758 45.029 45.100 -1.381 0.000 0.877 153 G HN 2.519 nan 8.290 nan 0.000 0.494 154 G N -1.978 106.156 108.800 -1.110 0.000 2.353 154 G HA2 0.657 4.617 3.960 0.001 0.000 0.424 154 G HA3 0.657 4.617 3.960 0.001 0.000 0.424 154 G C -0.615 173.963 174.900 -0.537 0.000 1.320 154 G CA 0.942 45.721 45.100 -0.535 0.000 0.995 154 G HN 2.573 nan 8.290 nan 0.000 0.580 155 A N -0.160 122.554 122.820 -0.175 0.000 2.549 155 A HA 0.939 5.260 4.320 0.001 0.000 0.297 155 A C -0.891 176.765 177.584 0.120 0.000 1.061 155 A CA 0.438 52.427 52.037 -0.080 0.000 0.690 155 A CB 1.954 20.969 19.000 0.025 0.000 1.287 155 A HN 2.064 nan 8.150 nan 0.000 0.402 156 D N -0.490 119.986 120.400 0.127 0.000 2.609 156 D HA 0.592 5.232 4.640 0.001 0.000 0.239 156 D C -1.340 174.696 176.300 -0.440 0.000 1.229 156 D CA -0.522 53.432 54.000 -0.078 0.000 0.808 156 D CB 1.297 42.046 40.800 -0.086 0.000 1.448 156 D HN 0.489 nan 8.370 nan 0.000 0.433 157 L N 0.142 120.973 121.223 -0.654 0.000 2.365 157 L HA 0.704 5.044 4.340 0.001 0.000 0.273 157 L C -0.846 175.813 176.870 -0.352 0.000 1.000 157 L CA -0.018 54.402 54.840 -0.700 0.000 0.819 157 L CB 2.463 43.848 42.059 -1.123 0.000 1.284 157 L HN 0.716 nan 8.230 nan 0.000 0.418 158 T N 4.849 119.271 114.554 -0.221 0.000 3.317 158 T HA 0.358 4.709 4.350 0.001 0.000 0.361 158 T C -2.700 171.955 174.700 -0.076 0.000 1.499 158 T CA -0.806 61.220 62.100 -0.124 0.000 1.529 158 T CB 0.569 69.401 68.868 -0.059 0.000 0.997 158 T HN 0.351 nan 8.240 nan 0.000 0.624 159 P HA 0.354 nan 4.420 nan 0.000 0.275 159 P C 0.380 177.655 177.300 -0.042 0.000 1.228 159 P CA -0.234 62.869 63.100 0.005 0.000 0.786 159 P CB 1.403 33.136 31.700 0.054 0.000 0.927 160 S N 0.550 116.219 115.700 -0.052 0.000 2.441 160 S HA 0.085 4.555 4.470 0.001 0.000 0.224 160 S C 0.101 174.553 174.600 -0.247 0.000 1.043 160 S CA 0.741 58.824 58.200 -0.194 0.000 0.948 160 S CB -0.366 62.680 63.200 -0.256 0.000 0.810 160 S HN 0.474 nan 8.310 nan 0.000 0.504 161 Y N 1.172 121.577 120.300 0.174 0.000 2.328 161 Y HA 0.518 5.069 4.550 0.001 0.000 0.337 161 Y C -0.441 175.426 175.900 -0.055 0.000 0.966 161 Y CA -1.111 57.040 58.100 0.086 0.000 1.136 161 Y CB 0.897 39.446 38.460 0.148 0.000 1.170 161 Y HN 0.023 nan 8.280 nan 0.000 0.470 162 L N 5.413 126.620 121.223 -0.027 0.000 2.361 162 L HA 0.254 4.595 4.340 0.001 0.000 0.278 162 L C -1.540 175.187 176.870 -0.239 0.000 1.113 162 L CA -0.246 54.588 54.840 -0.009 0.000 0.849 162 L CB -0.478 41.637 42.059 0.093 0.000 1.155 162 L HN 0.449 nan 8.230 nan 0.000 0.452 163 Y N 4.131 124.549 120.300 0.198 0.000 2.328 163 Y HA 0.253 4.803 4.550 0.001 0.000 0.333 163 Y C 1.117 177.136 175.900 0.199 0.000 0.958 163 Y CA -0.431 57.775 58.100 0.176 0.000 1.167 163 Y CB 1.499 40.043 38.460 0.140 0.000 1.151 163 Y HN 0.673 nan 8.280 nan 0.000 0.470 164 E N 2.118 122.516 120.200 0.331 0.000 2.106 164 E HA -0.211 4.139 4.350 0.001 0.000 0.192 164 E C 1.321 178.136 176.600 0.358 0.000 0.984 164 E CA 1.113 57.751 56.400 0.396 0.000 0.806 164 E CB 0.357 30.233 29.700 0.293 0.000 0.750 164 E HN 0.883 nan 8.360 nan 0.000 0.458 165 E N 0.315 120.678 120.200 0.272 0.000 2.058 165 E HA -0.210 4.140 4.350 0.001 0.000 0.194 165 E C 1.647 178.369 176.600 0.203 0.000 0.997 165 E CA 1.567 58.095 56.400 0.213 0.000 0.801 165 E CB 0.120 29.915 29.700 0.158 0.000 0.746 165 E HN 0.211 nan 8.360 nan 0.000 0.450 166 D N -0.738 119.783 120.400 0.202 0.000 2.117 166 D HA -0.121 4.520 4.640 0.001 0.000 0.197 166 D C 1.843 178.221 176.300 0.130 0.000 0.987 166 D CA 1.327 55.420 54.000 0.155 0.000 0.829 166 D CB -0.704 40.188 40.800 0.153 0.000 0.961 166 D HN 0.311 nan 8.370 nan 0.000 0.460 167 G N 0.386 109.213 108.800 0.044 0.000 2.422 167 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 167 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 167 G C 1.566 176.542 174.900 0.128 0.000 1.146 167 G CA 0.567 45.513 45.100 -0.258 0.000 0.769 167 G HN 0.280 nan 8.290 nan 0.000 0.547 168 Q N -0.685 119.327 119.800 0.354 0.000 1.993 168 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 168 Q C 2.493 178.662 176.000 0.282 0.000 0.984 168 Q CA 1.240 57.270 55.803 0.378 0.000 0.837 168 Q CB -0.361 28.562 28.738 0.310 0.000 0.902 168 Q HN 0.379 nan 8.270 nan 0.000 0.423 169 L N 0.206 121.563 121.223 0.223 0.000 1.971 169 L HA -0.206 4.135 4.340 0.001 0.000 0.215 169 L C 2.081 179.080 176.870 0.215 0.000 1.072 169 L CA 1.785 56.731 54.840 0.177 0.000 0.758 169 L CB -0.878 41.265 42.059 0.141 0.000 0.889 169 L HN 0.193 nan 8.230 nan 0.000 0.433 170 F N -0.376 119.646 119.950 0.120 0.000 2.065 170 F HA -0.325 4.202 4.527 0.001 0.000 0.298 170 F C 2.715 178.648 175.800 0.222 0.000 1.112 170 F CA 2.317 60.404 58.000 0.146 0.000 1.212 170 F CB -0.368 38.652 39.000 0.034 0.000 0.975 170 F HN 0.295 nan 8.300 nan 0.000 0.476 171 H N -1.166 118.110 119.070 0.344 0.000 2.395 171 H HA -0.121 4.435 4.556 0.001 0.000 0.299 171 H C 2.176 177.560 175.328 0.093 0.000 1.070 171 H CA 1.537 57.767 56.048 0.304 0.000 1.356 171 H CB -0.307 29.695 29.762 0.400 0.000 1.401 171 H HN 0.293 nan 8.280 nan 0.000 0.524 172 Q N 1.150 121.073 119.800 0.206 0.000 2.061 172 Q HA -0.111 4.230 4.340 0.001 0.000 0.204 172 Q C 2.416 178.404 176.000 -0.020 0.000 0.984 172 Q CA 1.317 57.150 55.803 0.049 0.000 0.846 172 Q CB -0.381 28.405 28.738 0.079 0.000 0.902 172 Q HN 0.420 nan 8.270 nan 0.000 0.421 173 L N -1.123 120.088 121.223 -0.020 0.000 2.217 173 L HA -0.120 4.221 4.340 0.001 0.000 0.211 173 L C 1.957 178.712 176.870 -0.192 0.000 1.107 173 L CA 0.979 55.750 54.840 -0.114 0.000 0.783 173 L CB -0.359 41.603 42.059 -0.161 0.000 0.919 173 L HN 0.349 nan 8.230 nan 0.000 0.442 174 H N -0.493 118.507 119.070 -0.118 0.000 2.436 174 H HA -0.098 4.459 4.556 0.001 0.000 0.294 174 H C 2.247 177.578 175.328 0.004 0.000 1.048 174 H CA 1.064 57.086 56.048 -0.044 0.000 1.353 174 H CB 0.173 29.917 29.762 -0.029 0.000 1.414 174 H HN 0.158 nan 8.280 nan 0.000 0.536 175 K N 0.625 120.983 120.400 -0.069 0.000 2.026 175 K HA -0.166 4.154 4.320 0.001 0.000 0.208 175 K C 1.186 177.746 176.600 -0.067 0.000 1.048 175 K CA 1.797 57.929 56.287 -0.259 0.000 0.929 175 K CB 0.087 32.159 32.500 -0.714 0.000 0.713 175 K HN 0.178 nan 8.250 nan 0.000 0.439 176 D N 0.621 120.981 120.400 -0.066 0.000 2.116 176 D HA -0.181 4.459 4.640 0.001 0.000 0.193 176 D C 1.806 178.111 176.300 0.007 0.000 0.998 176 D CA 1.528 55.512 54.000 -0.028 0.000 0.836 176 D CB -0.356 40.422 40.800 -0.036 0.000 0.951 176 D HN 0.384 nan 8.370 nan 0.000 0.449 177 A N 0.592 123.412 122.820 0.000 0.000 1.883 177 A HA -0.145 4.176 4.320 0.001 0.000 0.217 177 A C 2.405 180.062 177.584 0.122 0.000 1.186 177 A CA 1.128 53.188 52.037 0.040 0.000 0.624 177 A CB -0.853 18.135 19.000 -0.020 0.000 0.822 177 A HN 0.237 nan 8.150 nan 0.000 0.444 178 L N -0.676 120.620 121.223 0.121 0.000 2.217 178 L HA -0.117 4.223 4.340 0.001 0.000 0.211 178 L C 1.517 178.474 176.870 0.144 0.000 1.107 178 L CA 0.904 55.825 54.840 0.136 0.000 0.783 178 L CB -0.476 41.683 42.059 0.167 0.000 0.919 178 L HN 0.257 nan 8.230 nan 0.000 0.442 179 D N 0.274 120.739 120.400 0.107 0.000 2.350 179 D HA -0.118 4.522 4.640 0.001 0.000 0.216 179 D C 1.850 178.181 176.300 0.052 0.000 0.968 179 D CA 0.875 54.919 54.000 0.072 0.000 0.894 179 D CB 0.077 40.901 40.800 0.040 0.000 0.909 179 D HN 0.260 nan 8.370 nan 0.000 0.520 180 K N -0.615 119.828 120.400 0.071 0.000 2.459 180 K HA 0.024 4.345 4.320 0.001 0.000 0.193 180 K C 1.150 177.605 176.600 -0.242 0.000 1.030 180 K CA 0.592 56.839 56.287 -0.067 0.000 1.026 180 K CB 0.361 32.811 32.500 -0.083 0.000 0.809 180 K HN 0.344 nan 8.250 nan 0.000 0.504 181 H N -1.500 117.574 119.070 0.006 0.000 3.400 181 H HA 0.130 4.687 4.556 0.001 0.000 0.251 181 H C -0.512 174.825 175.328 0.015 0.000 1.040 181 H CA 0.149 56.203 56.048 0.011 0.000 1.175 181 H CB 1.422 31.192 29.762 0.012 0.000 1.487 181 H HN 0.033 nan 8.280 nan 0.000 0.505 182 D N -0.374 120.099 120.400 0.122 0.000 2.266 182 D HA -0.027 4.614 4.640 0.001 0.000 0.174 182 D C 0.328 176.657 176.300 0.048 0.000 1.096 182 D CA -0.066 53.975 54.000 0.068 0.000 0.853 182 D CB 0.687 41.526 40.800 0.064 0.000 3.128 182 D HN -0.126 nan 8.370 nan 0.000 0.484 183 T N 1.566 116.145 114.554 0.041 0.000 2.962 183 T HA 0.047 4.397 4.350 0.001 0.000 0.270 183 T C 1.736 176.464 174.700 0.047 0.000 1.088 183 T CA 1.387 63.518 62.100 0.051 0.000 1.127 183 T CB 0.096 68.990 68.868 0.044 0.000 0.883 183 T HN 0.502 nan 8.240 nan 0.000 0.493 184 A N 0.816 123.642 122.820 0.010 0.000 2.067 184 A HA 0.127 4.448 4.320 0.001 0.000 0.219 184 A C 2.127 179.651 177.584 -0.099 0.000 1.158 184 A CA 0.844 52.868 52.037 -0.022 0.000 0.661 184 A CB -0.511 18.473 19.000 -0.026 0.000 0.801 184 A HN 0.485 nan 8.150 nan 0.000 0.452 185 L N -2.491 118.636 121.223 -0.161 0.000 2.102 185 L HA -0.082 4.258 4.340 0.001 0.000 0.202 185 L C 2.482 179.178 176.870 -0.290 0.000 1.076 185 L CA 1.268 55.814 54.840 -0.490 0.000 0.761 185 L CB -0.718 40.981 42.059 -0.599 0.000 0.921 185 L HN 0.507 nan 8.230 nan 0.000 0.444 186 Y N 2.117 122.374 120.300 -0.073 0.000 2.081 186 Y HA -0.207 4.344 4.550 0.001 0.000 0.280 186 Y C -0.459 175.530 175.900 0.148 0.000 1.163 186 Y CA 1.899 60.063 58.100 0.107 0.000 1.135 186 Y CB -1.691 36.854 38.460 0.142 0.000 0.970 186 Y HN 0.102 nan 8.280 nan 0.000 0.498 187 P HA -0.225 nan 4.420 nan 0.000 0.215 187 P C 1.452 178.704 177.300 -0.081 0.000 1.153 187 P CA 2.065 65.086 63.100 -0.132 0.000 0.853 187 P CB -0.242 31.464 31.700 0.011 0.000 0.788 188 R N -0.753 119.720 120.500 -0.044 0.000 2.073 188 R HA -0.011 4.329 4.340 0.001 0.000 0.229 188 R C 2.481 179.001 176.300 0.368 0.000 1.120 188 R CA 1.165 57.311 56.100 0.077 0.000 0.967 188 R CB -0.582 29.716 30.300 -0.002 0.000 0.862 188 R HN 0.204 nan 8.270 nan 0.000 0.436 189 F N 0.629 120.686 119.950 0.179 0.000 2.325 189 F HA -0.109 4.418 4.527 0.001 0.000 0.299 189 F C 2.646 178.589 175.800 0.238 0.000 1.090 189 F CA 0.140 58.317 58.000 0.296 0.000 1.392 189 F CB 0.018 39.168 39.000 0.250 0.000 1.053 189 F HN 0.016 nan 8.300 nan 0.000 0.521 190 K N 1.804 122.318 120.400 0.189 0.000 2.025 190 K HA -0.190 4.131 4.320 0.001 0.000 0.207 190 K C 1.970 178.688 176.600 0.196 0.000 1.049 190 K CA 1.301 57.644 56.287 0.094 0.000 0.933 190 K CB -0.334 31.936 32.500 -0.383 0.000 0.714 190 K HN 0.164 nan 8.250 nan 0.000 0.438 191 K N -0.343 120.146 120.400 0.148 0.000 2.009 191 K HA -0.197 4.123 4.320 0.001 0.000 0.210 191 K C 2.073 178.816 176.600 0.238 0.000 1.049 191 K CA 1.640 58.018 56.287 0.151 0.000 0.929 191 K CB -0.389 32.166 32.500 0.091 0.000 0.714 191 K HN 0.225 nan 8.250 nan 0.000 0.440 192 W N 1.298 122.675 121.300 0.128 0.000 2.325 192 W HA -0.258 4.403 4.660 0.001 0.000 0.299 192 W C 2.238 178.754 176.519 -0.005 0.000 1.215 192 W CA 1.046 58.455 57.345 0.106 0.000 1.244 192 W CB -1.064 28.548 29.460 0.254 0.000 1.140 192 W HN 0.293 nan 8.180 nan 0.000 0.523 193 C N 0.775 120.285 119.300 0.350 0.000 2.475 193 C HA -0.129 4.332 4.460 0.001 0.000 0.279 193 C C 2.357 177.480 174.990 0.222 0.000 1.322 193 C CA 1.467 60.621 59.018 0.227 0.000 1.734 193 C CB -1.314 26.657 27.740 0.385 0.000 2.005 193 C HN 0.161 nan 8.230 nan 0.000 0.495 194 D N 0.646 121.180 120.400 0.224 0.000 2.149 194 D HA -0.134 4.506 4.640 0.001 0.000 0.198 194 D C 2.105 178.462 176.300 0.096 0.000 0.990 194 D CA 1.494 55.598 54.000 0.174 0.000 0.839 194 D CB -0.366 40.521 40.800 0.145 0.000 0.948 194 D HN 0.702 nan 8.370 nan 0.000 0.460 195 E N -0.803 119.434 120.200 0.062 0.000 2.086 195 E HA -0.114 4.236 4.350 0.001 0.000 0.190 195 E C 1.907 178.480 176.600 -0.045 0.000 0.975 195 E CA 0.165 56.561 56.400 -0.007 0.000 0.813 195 E CB -0.125 29.575 29.700 0.001 0.000 0.768 195 E HN 0.277 nan 8.360 nan 0.000 0.457 196 Y N 0.341 120.456 120.300 -0.308 0.000 2.224 196 Y HA -0.157 4.393 4.550 0.001 0.000 0.289 196 Y C 1.165 176.751 175.900 -0.522 0.000 1.146 196 Y CA 1.382 59.116 58.100 -0.611 0.000 1.182 196 Y CB -0.011 37.532 38.460 -1.528 0.000 0.983 196 Y HN -0.065 nan 8.280 nan 0.000 0.524 197 F N -0.971 118.824 119.950 -0.257 0.000 2.663 197 F HA 0.067 4.595 4.527 0.001 0.000 0.299 197 F C -0.149 175.445 175.800 -0.343 0.000 1.143 197 F CA -0.438 57.179 58.000 -0.639 0.000 1.387 197 F CB -0.565 38.069 39.000 -0.609 0.000 1.019 197 F HN -0.064 nan 8.300 nan 0.000 0.523 198 Y N 1.927 122.139 120.300 -0.147 0.000 2.393 198 Y HA 0.352 4.903 4.550 0.001 0.000 0.338 198 Y C 0.117 175.857 175.900 -0.266 0.000 1.029 198 Y CA -1.181 56.825 58.100 -0.157 0.000 1.239 198 Y CB 0.211 38.577 38.460 -0.157 0.000 1.170 198 Y HN 0.017 nan 8.280 nan 0.000 0.515 199 I N 7.561 127.752 120.570 -0.631 0.000 2.256 199 I HA 0.036 4.206 4.170 0.001 0.000 0.294 199 I C 1.256 176.766 176.117 -1.013 0.000 1.127 199 I CA -0.009 60.841 61.300 -0.750 0.000 1.247 199 I CB 0.443 38.212 38.000 -0.384 0.000 1.460 199 I HN 0.747 nan 8.210 nan 0.000 0.511 200 T N 3.514 117.475 114.554 -0.988 0.000 2.624 200 T HA -0.255 4.095 4.350 0.001 0.000 0.268 200 T C 1.926 176.475 174.700 -0.251 0.000 1.041 200 T CA 2.181 63.982 62.100 -0.499 0.000 1.159 200 T CB -0.381 68.431 68.868 -0.093 0.000 0.863 200 T HN 0.687 nan 8.240 nan 0.000 0.434 201 H N 0.237 119.272 119.070 -0.057 0.000 2.524 201 H HA 0.143 4.699 4.556 0.001 0.000 0.282 201 H C 1.732 177.043 175.328 -0.028 0.000 1.016 201 H CA 0.628 56.682 56.048 0.009 0.000 1.270 201 H CB -0.094 29.716 29.762 0.080 0.000 1.394 201 H HN 0.175 nan 8.280 nan 0.000 0.568 202 R N 1.050 121.256 120.500 -0.490 0.000 2.312 202 R HA 0.087 4.427 4.340 0.001 0.000 0.205 202 R C 0.375 176.533 176.300 -0.236 0.000 0.904 202 R CA -0.114 55.804 56.100 -0.302 0.000 1.052 202 R CB 0.186 30.266 30.300 -0.367 0.000 1.014 202 R HN 0.333 nan 8.270 nan 0.000 0.503 203 K N 1.712 121.904 120.400 -0.345 0.000 3.148 203 K HA -0.235 4.085 4.320 0.001 0.000 0.267 203 K C -0.439 176.085 176.600 -0.127 0.000 0.996 203 K CA 1.273 57.439 56.287 -0.201 0.000 0.737 203 K CB -1.487 31.032 32.500 0.032 0.000 1.308 203 K HN 0.608 nan 8.250 nan 0.000 0.470 204 E N -1.823 118.134 120.200 -0.405 0.000 2.396 204 E HA 0.299 4.650 4.350 0.001 0.000 0.280 204 E C -0.582 175.928 176.600 -0.149 0.000 1.065 204 E CA -0.918 55.424 56.400 -0.097 0.000 0.831 204 E CB 1.045 30.715 29.700 -0.049 0.000 1.272 204 E HN 0.105 nan 8.360 nan 0.000 0.443 205 T N -1.147 113.430 114.554 0.037 0.000 2.874 205 T HA 0.305 4.655 4.350 0.001 0.000 0.281 205 T C 1.167 175.826 174.700 -0.069 0.000 0.994 205 T CA -0.240 61.870 62.100 0.016 0.000 1.015 205 T CB 1.387 70.315 68.868 0.100 0.000 1.028 205 T HN 0.747 nan 8.240 nan 0.000 0.523 206 R N 0.537 120.951 120.500 -0.144 0.000 2.119 206 R HA 0.281 4.622 4.340 0.001 0.000 0.222 206 R C 1.103 177.338 176.300 -0.109 0.000 1.088 206 R CA 0.657 56.663 56.100 -0.157 0.000 0.984 206 R CB -0.485 29.650 30.300 -0.276 0.000 0.884 206 R HN 0.710 nan 8.270 nan 0.000 0.447 207 G N 1.408 110.141 108.800 -0.111 0.000 3.187 207 G HA2 0.337 4.298 3.960 0.001 0.000 0.175 207 G HA3 0.337 4.298 3.960 0.001 0.000 0.175 207 G C 0.127 175.027 174.900 0.001 0.000 1.112 207 G CA -0.242 44.815 45.100 -0.072 0.000 0.821 207 G HN 0.217 nan 8.290 nan 0.000 0.636 208 I N -1.284 119.271 120.570 -0.026 0.000 3.877 208 I HA 0.547 4.718 4.170 0.001 0.000 0.332 208 I C 0.995 177.197 176.117 0.142 0.000 1.525 208 I CA 0.293 61.640 61.300 0.079 0.000 1.146 208 I CB -0.129 37.819 38.000 -0.087 0.000 1.137 208 I HN 1.057 nan 8.210 nan 0.000 0.424 209 G N 1.747 110.594 108.800 0.079 0.000 2.566 209 G HA2 0.030 3.991 3.960 0.001 0.000 0.280 209 G HA3 0.030 3.991 3.960 0.001 0.000 0.280 209 G C 0.252 175.181 174.900 0.049 0.000 1.225 209 G CA 0.316 45.514 45.100 0.163 0.000 0.966 209 G HN 1.367 nan 8.290 nan 0.000 0.560 210 G N -1.541 107.348 108.800 0.148 0.000 2.451 210 G HA2 0.538 4.498 3.960 0.001 0.000 0.083 210 G HA3 0.538 4.498 3.960 0.001 0.000 0.083 210 G C -0.413 174.627 174.900 0.233 0.000 1.107 210 G CA 0.360 45.417 45.100 -0.071 0.000 1.117 210 G HN 2.253 nan 8.290 nan 0.000 0.454 211 I N -2.315 118.387 120.570 0.221 0.000 2.785 211 I HA 0.938 5.109 4.170 0.001 0.000 0.302 211 I C -1.206 175.062 176.117 0.251 0.000 1.069 211 I CA -1.291 60.204 61.300 0.325 0.000 1.045 211 I CB 2.416 40.663 38.000 0.412 0.000 1.236 211 I HN 0.621 nan 8.210 nan 0.000 0.429 212 F N 5.820 125.752 119.950 -0.030 0.000 2.615 212 F HA 0.741 5.268 4.527 0.001 0.000 0.312 212 F C -1.834 173.482 175.800 -0.806 0.000 1.119 212 F CA -0.614 57.130 58.000 -0.426 0.000 0.979 212 F CB 1.940 40.705 39.000 -0.391 0.000 1.266 212 F HN 0.660 nan 8.300 nan 0.000 0.444 213 F N 2.703 121.714 119.950 -1.565 0.000 2.686 213 F HA 0.820 5.347 4.527 0.001 0.000 0.311 213 F C -2.110 172.819 175.800 -1.451 0.000 1.128 213 F CA -0.737 56.181 58.000 -1.804 0.000 0.946 213 F CB 1.663 39.493 39.000 -1.949 0.000 1.336 213 F HN 0.422 nan 8.300 nan 0.000 0.457 214 D N 0.136 120.045 120.400 -0.818 0.000 2.622 214 D HA 0.243 4.883 4.640 0.001 0.000 0.255 214 D C -1.060 175.344 176.300 0.173 0.000 1.246 214 D CA 0.159 53.983 54.000 -0.293 0.000 0.795 214 D CB 2.241 42.804 40.800 -0.395 0.000 1.369 214 D HN 0.845 nan 8.370 nan 0.000 0.425 215 D N 0.360 120.793 120.400 0.054 0.000 2.811 215 D HA -0.297 4.343 4.640 0.001 0.000 0.231 215 D C -1.177 175.333 176.300 0.349 0.000 1.157 215 D CA 0.727 54.696 54.000 -0.051 0.000 0.716 215 D CB -1.526 39.197 40.800 -0.129 0.000 1.077 215 D HN 0.267 nan 8.370 nan 0.000 0.428 216 Y N 1.222 121.797 120.300 0.458 0.000 2.452 216 Y HA 0.376 4.926 4.550 0.001 0.000 0.348 216 Y C 0.269 176.456 175.900 0.479 0.000 0.985 216 Y CA -0.253 58.111 58.100 0.441 0.000 1.214 216 Y CB 0.598 39.299 38.460 0.401 0.000 1.136 216 Y HN 0.113 nan 8.280 nan 0.000 0.523 217 D N 1.787 122.117 120.400 -0.117 0.000 2.692 217 D HA 0.053 4.694 4.640 0.001 0.000 0.290 217 D C 0.322 176.435 176.300 -0.312 0.000 1.455 217 D CA -0.059 53.768 54.000 -0.288 0.000 0.796 217 D CB -0.354 40.107 40.800 -0.566 0.000 1.131 217 D HN 0.653 nan 8.370 nan 0.000 0.467 218 E N -0.052 119.850 120.200 -0.496 0.000 2.385 218 E HA 0.111 4.462 4.350 0.001 0.000 0.194 218 E C 0.685 177.217 176.600 -0.112 0.000 1.013 218 E CA 0.347 56.583 56.400 -0.273 0.000 0.866 218 E CB 0.671 30.216 29.700 -0.259 0.000 0.832 218 E HN 0.119 nan 8.360 nan 0.000 0.500 219 R N 0.525 120.974 120.500 -0.085 0.000 3.084 219 R HA 0.214 4.555 4.340 0.001 0.000 0.234 219 R C -0.766 175.644 176.300 0.183 0.000 1.433 219 R CA -0.814 55.317 56.100 0.052 0.000 1.053 219 R CB 0.312 30.643 30.300 0.053 0.000 1.449 219 R HN -0.063 nan 8.270 nan 0.000 0.505 220 D N 1.595 122.079 120.400 0.140 0.000 2.348 220 D HA 0.101 4.742 4.640 0.001 0.000 0.253 220 D C -1.462 174.875 176.300 0.061 0.000 1.161 220 D CA -1.655 52.426 54.000 0.136 0.000 0.876 220 D CB 1.099 41.942 40.800 0.071 0.000 1.160 220 D HN 0.013 nan 8.370 nan 0.000 0.459 221 P HA -0.257 nan 4.420 nan 0.000 0.216 221 P C 1.192 178.401 177.300 -0.151 0.000 1.154 221 P CA 1.256 64.223 63.100 -0.221 0.000 0.865 221 P CB 0.206 31.534 31.700 -0.620 0.000 0.789 222 Q N 0.517 120.250 119.800 -0.112 0.000 2.135 222 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 222 Q C 2.070 178.041 176.000 -0.049 0.000 0.981 222 Q CA 1.795 57.551 55.803 -0.078 0.000 0.856 222 Q CB -0.714 27.989 28.738 -0.059 0.000 0.902 222 Q HN 0.375 nan 8.270 nan 0.000 0.425 223 E N -0.516 119.671 120.200 -0.022 0.000 2.106 223 E HA -0.124 4.227 4.350 0.001 0.000 0.192 223 E C 2.007 178.591 176.600 -0.027 0.000 0.984 223 E CA 1.156 57.573 56.400 0.028 0.000 0.806 223 E CB -0.130 29.612 29.700 0.071 0.000 0.750 223 E HN 0.451 nan 8.360 nan 0.000 0.458 224 I N 1.218 121.705 120.570 -0.138 0.000 2.252 224 I HA -0.259 3.912 4.170 0.001 0.000 0.245 224 I C 2.416 178.295 176.117 -0.397 0.000 1.102 224 I CA 0.840 61.950 61.300 -0.316 0.000 1.385 224 I CB -0.251 37.401 38.000 -0.581 0.000 1.064 224 I HN 0.097 nan 8.210 nan 0.000 0.414 225 L N 0.764 121.804 121.223 -0.304 0.000 2.043 225 L HA -0.269 4.072 4.340 0.001 0.000 0.212 225 L C 2.617 179.452 176.870 -0.058 0.000 1.075 225 L CA 1.467 56.247 54.840 -0.100 0.000 0.752 225 L CB -0.505 41.538 42.059 -0.027 0.000 0.891 225 L HN 0.203 nan 8.230 nan 0.000 0.432 226 K N 0.015 120.393 120.400 -0.038 0.000 2.217 226 K HA -0.149 4.171 4.320 0.001 0.000 0.202 226 K C 2.012 178.576 176.600 -0.061 0.000 1.051 226 K CA 1.293 57.603 56.287 0.038 0.000 0.952 226 K CB -0.163 32.435 32.500 0.163 0.000 0.736 226 K HN 0.145 nan 8.250 nan 0.000 0.453 227 M N -0.329 119.066 119.600 -0.342 0.000 2.077 227 M HA -0.160 4.321 4.480 0.001 0.000 0.261 227 M C 1.670 177.766 176.300 -0.340 0.000 1.070 227 M CA 1.595 56.464 55.300 -0.718 0.000 1.125 227 M CB -0.059 32.151 32.600 -0.650 0.000 1.339 227 M HN 0.022 nan 8.290 nan 0.000 0.409 228 V N 0.835 120.606 119.914 -0.238 0.000 2.287 228 V HA -0.320 3.801 4.120 0.001 0.000 0.248 228 V C 2.232 178.227 176.094 -0.166 0.000 1.053 228 V CA 2.467 64.614 62.300 -0.255 0.000 1.027 228 V CB -0.979 30.850 31.823 0.010 0.000 0.646 228 V HN 0.613 nan 8.190 nan 0.000 0.447 229 E N -0.024 120.178 120.200 0.003 0.000 2.051 229 E HA -0.275 4.075 4.350 0.001 0.000 0.192 229 E C 1.911 178.541 176.600 0.051 0.000 0.991 229 E CA 1.729 58.180 56.400 0.086 0.000 0.799 229 E CB -0.174 29.550 29.700 0.041 0.000 0.748 229 E HN 0.600 nan 8.360 nan 0.000 0.449 230 D N 0.026 120.429 120.400 0.005 0.000 2.178 230 D HA -0.140 4.500 4.640 0.001 0.000 0.201 230 D C 2.038 178.313 176.300 -0.041 0.000 0.980 230 D CA 0.954 54.964 54.000 0.017 0.000 0.842 230 D CB -0.314 40.544 40.800 0.096 0.000 0.948 230 D HN 0.316 nan 8.370 nan 0.000 0.472 231 C N 0.132 119.354 119.300 -0.130 0.000 2.446 231 C HA -0.100 4.360 4.460 0.001 0.000 0.277 231 C C 2.586 177.497 174.990 -0.131 0.000 1.275 231 C CA 0.024 58.942 59.018 -0.168 0.000 1.727 231 C CB -1.354 26.202 27.740 -0.306 0.000 2.010 231 C HN 0.274 nan 8.230 nan 0.000 0.486 232 F N 1.366 121.165 119.950 -0.252 0.000 2.120 232 F HA -0.196 4.331 4.527 0.001 0.000 0.300 232 F C 2.080 177.899 175.800 0.031 0.000 1.095 232 F CA 1.767 59.740 58.000 -0.045 0.000 1.249 232 F CB -0.252 38.701 39.000 -0.078 0.000 0.995 232 F HN 0.271 nan 8.300 nan 0.000 0.480 233 D N -0.265 120.234 120.400 0.166 0.000 2.363 233 D HA -0.009 4.631 4.640 0.001 0.000 0.226 233 D C 1.940 178.242 176.300 0.004 0.000 1.020 233 D CA 0.790 54.843 54.000 0.089 0.000 0.892 233 D CB -0.240 40.588 40.800 0.047 0.000 0.900 233 D HN 0.261 nan 8.370 nan 0.000 0.531 234 A N -0.246 122.514 122.820 -0.100 0.000 2.119 234 A HA -0.036 4.285 4.320 0.001 0.000 0.216 234 A C 1.783 179.213 177.584 -0.257 0.000 1.152 234 A CA 0.195 52.031 52.037 -0.336 0.000 0.708 234 A CB -0.471 18.048 19.000 -0.802 0.000 0.805 234 A HN 0.193 nan 8.150 nan 0.000 0.460 235 F N 0.220 120.098 119.950 -0.119 0.000 2.053 235 F HA -0.050 4.477 4.527 0.001 0.000 0.292 235 F C 1.812 177.694 175.800 0.137 0.000 1.125 235 F CA 1.316 59.352 58.000 0.060 0.000 1.193 235 F CB -0.328 38.770 39.000 0.164 0.000 0.996 235 F HN 0.133 nan 8.300 nan 0.000 0.470 236 L N 1.366 122.642 121.223 0.089 0.000 2.012 236 L HA -0.136 4.205 4.340 0.001 0.000 0.210 236 L C -0.470 176.372 176.870 -0.046 0.000 1.073 236 L CA 2.137 56.974 54.840 -0.004 0.000 0.748 236 L CB -2.637 39.500 42.059 0.130 0.000 0.891 236 L HN 0.120 nan 8.230 nan 0.000 0.431 237 P HA -0.104 nan 4.420 nan 0.000 0.220 237 P C 1.646 178.929 177.300 -0.029 0.000 1.148 237 P CA 1.695 64.780 63.100 -0.024 0.000 0.803 237 P CB -0.013 31.672 31.700 -0.025 0.000 0.782 238 S N -1.735 113.936 115.700 -0.048 0.000 2.355 238 S HA -0.105 4.365 4.470 0.001 0.000 0.216 238 S C 2.184 176.816 174.600 0.053 0.000 1.037 238 S CA 0.209 58.421 58.200 0.021 0.000 0.955 238 S CB -1.718 61.500 63.200 0.031 0.000 0.877 238 S HN -0.028 nan 8.310 nan 0.000 0.488 239 Y N 2.623 122.817 120.300 -0.176 0.000 2.145 239 Y HA 0.073 4.624 4.550 0.001 0.000 0.286 239 Y C 2.167 178.015 175.900 -0.085 0.000 1.145 239 Y CA 1.310 59.299 58.100 -0.186 0.000 1.148 239 Y CB -0.483 37.594 38.460 -0.637 0.000 0.981 239 Y HN 0.182 nan 8.280 nan 0.000 0.507 240 L N -1.156 120.010 121.223 -0.095 0.000 2.046 240 L HA -0.258 4.082 4.340 0.001 0.000 0.208 240 L C 2.275 179.091 176.870 -0.090 0.000 1.077 240 L CA 1.888 56.694 54.840 -0.057 0.000 0.747 240 L CB -1.071 41.008 42.059 0.034 0.000 0.896 240 L HN 0.218 nan 8.230 nan 0.000 0.432 241 T N 0.380 114.895 114.554 -0.064 0.000 2.684 241 T HA -0.192 4.158 4.350 0.001 0.000 0.267 241 T C 1.916 176.569 174.700 -0.078 0.000 1.036 241 T CA 1.471 63.542 62.100 -0.049 0.000 1.148 241 T CB -0.221 68.636 68.868 -0.018 0.000 0.863 241 T HN 0.186 nan 8.240 nan 0.000 0.436 242 I N 0.743 121.252 120.570 -0.101 0.000 2.142 242 I HA -0.173 3.997 4.170 0.001 0.000 0.240 242 I C 2.501 178.503 176.117 -0.192 0.000 1.078 242 I CA 1.062 62.289 61.300 -0.121 0.000 1.343 242 I CB -0.501 37.446 38.000 -0.087 0.000 1.046 242 I HN 0.087 nan 8.210 nan 0.000 0.405 243 V N 0.762 120.486 119.914 -0.316 0.000 2.332 243 V HA -0.307 3.813 4.120 0.001 0.000 0.248 243 V C 2.417 178.408 176.094 -0.172 0.000 1.055 243 V CA 1.826 63.964 62.300 -0.270 0.000 1.038 243 V CB -0.778 30.855 31.823 -0.318 0.000 0.651 243 V HN 0.382 nan 8.190 nan 0.000 0.450 244 K N 0.427 120.747 120.400 -0.133 0.000 2.063 244 K HA -0.192 4.128 4.320 0.001 0.000 0.208 244 K C 2.187 178.730 176.600 -0.094 0.000 1.048 244 K CA 1.789 58.019 56.287 -0.095 0.000 0.928 244 K CB -0.243 32.221 32.500 -0.061 0.000 0.713 244 K HN 0.580 nan 8.250 nan 0.000 0.442 245 R N -0.045 120.394 120.500 -0.102 0.000 2.313 245 R HA 0.086 4.426 4.340 0.001 0.000 0.199 245 R C 1.261 177.468 176.300 -0.155 0.000 0.958 245 R CA 0.453 56.485 56.100 -0.113 0.000 1.047 245 R CB 0.210 30.446 30.300 -0.106 0.000 0.955 245 R HN -0.015 nan 8.270 nan 0.000 0.481 246 R N 1.505 121.917 120.500 -0.147 0.000 2.250 246 R HA 0.056 4.397 4.340 0.001 0.000 0.194 246 R C 1.826 178.094 176.300 -0.053 0.000 0.927 246 R CA 0.869 56.889 56.100 -0.134 0.000 1.052 246 R CB -0.041 30.197 30.300 -0.104 0.000 1.055 246 R HN 0.390 nan 8.270 nan 0.000 0.537 247 K N 0.640 120.996 120.400 -0.072 0.000 2.283 247 K HA -0.049 4.271 4.320 0.001 0.000 0.202 247 K C 0.211 176.808 176.600 -0.005 0.000 1.048 247 K CA 1.494 57.748 56.287 -0.055 0.000 0.948 247 K CB 0.151 32.570 32.500 -0.134 0.000 0.742 247 K HN -0.067 nan 8.250 nan 0.000 0.458 248 D N 0.709 121.094 120.400 -0.024 0.000 2.395 248 D HA 0.134 4.774 4.640 0.001 0.000 0.213 248 D C 0.241 176.528 176.300 -0.022 0.000 1.110 248 D CA 0.003 53.994 54.000 -0.016 0.000 0.835 248 D CB 0.227 41.004 40.800 -0.039 0.000 0.965 248 D HN 0.249 nan 8.370 nan 0.000 0.505 249 M N 2.352 121.936 119.600 -0.028 0.000 2.252 249 M HA 0.102 4.583 4.480 0.001 0.000 0.329 249 M C -2.109 174.207 176.300 0.028 0.000 1.101 249 M CA -0.740 54.518 55.300 -0.069 0.000 1.117 249 M CB 0.006 32.475 32.600 -0.218 0.000 1.563 249 M HN -0.239 nan 8.290 nan 0.000 0.445 250 P HA 0.207 nan 4.420 nan 0.000 0.277 250 P C -1.853 175.527 177.300 0.133 0.000 1.240 250 P CA -0.111 62.969 63.100 -0.034 0.000 0.798 250 P CB 0.399 32.056 31.700 -0.071 0.000 0.979 251 Y N -2.114 118.237 120.300 0.084 0.000 2.492 251 Y HA 0.621 5.172 4.550 0.001 0.000 0.346 251 Y C 0.050 175.985 175.900 0.058 0.000 0.997 251 Y CA -1.199 56.976 58.100 0.124 0.000 1.025 251 Y CB 0.558 39.094 38.460 0.126 0.000 1.263 251 Y HN 0.417 nan 8.280 nan 0.000 0.454 252 T N -1.044 113.643 114.554 0.221 0.000 2.847 252 T HA 0.228 4.578 4.350 0.001 0.000 0.279 252 T C 0.894 175.707 174.700 0.189 0.000 0.984 252 T CA -0.293 61.889 62.100 0.137 0.000 0.988 252 T CB 1.346 70.271 68.868 0.095 0.000 1.040 252 T HN 0.919 nan 8.240 nan 0.000 0.528 253 K N 0.226 120.700 120.400 0.123 0.000 2.280 253 K HA -0.076 4.245 4.320 0.001 0.000 0.202 253 K C 1.538 178.207 176.600 0.115 0.000 1.047 253 K CA 1.465 57.822 56.287 0.116 0.000 0.942 253 K CB -0.302 32.242 32.500 0.073 0.000 0.739 253 K HN 0.617 nan 8.250 nan 0.000 0.457 254 E N 1.071 121.342 120.200 0.119 0.000 2.112 254 E HA -0.055 4.296 4.350 0.001 0.000 0.190 254 E C 1.690 178.407 176.600 0.195 0.000 0.979 254 E CA 1.254 57.735 56.400 0.134 0.000 0.814 254 E CB -0.008 29.759 29.700 0.111 0.000 0.762 254 E HN 0.538 nan 8.360 nan 0.000 0.460 255 E N 0.434 120.753 120.200 0.198 0.000 2.107 255 E HA -0.143 4.207 4.350 0.001 0.000 0.191 255 E C 2.065 178.800 176.600 0.226 0.000 0.982 255 E CA 0.659 57.221 56.400 0.270 0.000 0.809 255 E CB 0.001 29.748 29.700 0.078 0.000 0.756 255 E HN 0.254 nan 8.360 nan 0.000 0.459 256 Q N 0.592 120.466 119.800 0.122 0.000 2.096 256 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 256 Q C 2.275 178.279 176.000 0.005 0.000 0.982 256 Q CA 1.529 57.338 55.803 0.010 0.000 0.850 256 Q CB -0.136 28.630 28.738 0.047 0.000 0.901 256 Q HN 0.345 nan 8.270 nan 0.000 0.422 257 Q N 0.028 119.862 119.800 0.057 0.000 2.061 257 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 257 Q C 1.853 177.867 176.000 0.024 0.000 0.984 257 Q CA 1.430 57.248 55.803 0.025 0.000 0.846 257 Q CB -0.336 28.437 28.738 0.059 0.000 0.902 257 Q HN 0.554 nan 8.270 nan 0.000 0.421 258 W N 1.279 122.527 121.300 -0.086 0.000 2.355 258 W HA -0.242 4.418 4.660 0.001 0.000 0.309 258 W C 2.068 178.467 176.519 -0.201 0.000 1.206 258 W CA 1.748 59.002 57.345 -0.150 0.000 1.284 258 W CB -0.227 29.182 29.460 -0.085 0.000 1.145 258 W HN 0.402 nan 8.180 nan 0.000 0.502 259 Q N 0.667 120.388 119.800 -0.132 0.000 2.077 259 Q HA -0.250 4.090 4.340 0.001 0.000 0.206 259 Q C 2.325 178.114 176.000 -0.352 0.000 0.989 259 Q CA 2.573 58.208 55.803 -0.281 0.000 0.853 259 Q CB -0.546 28.097 28.738 -0.158 0.000 0.907 259 Q HN 0.246 nan 8.270 nan 0.000 0.418 260 A N 0.609 123.261 122.820 -0.280 0.000 1.902 260 A HA -0.169 4.151 4.320 0.001 0.000 0.217 260 A C 1.999 179.312 177.584 -0.452 0.000 1.181 260 A CA 1.397 53.251 52.037 -0.305 0.000 0.623 260 A CB -0.656 18.214 19.000 -0.217 0.000 0.818 260 A HN 0.492 nan 8.150 nan 0.000 0.443 261 I N -0.812 119.462 120.570 -0.494 0.000 2.163 261 I HA -0.268 3.903 4.170 0.001 0.000 0.243 261 I C 2.618 178.328 176.117 -0.679 0.000 1.085 261 I CA 1.147 62.077 61.300 -0.617 0.000 1.347 261 I CB -0.261 37.372 38.000 -0.612 0.000 1.044 261 I HN 0.182 nan 8.210 nan 0.000 0.408 262 R N 0.735 120.769 120.500 -0.775 0.000 2.115 262 R HA -0.054 4.287 4.340 0.001 0.000 0.230 262 R C 2.208 178.278 176.300 -0.383 0.000 1.111 262 R CA 0.932 56.654 56.100 -0.629 0.000 0.976 262 R CB -0.707 29.170 30.300 -0.705 0.000 0.870 262 R HN 0.373 nan 8.270 nan 0.000 0.445 263 R N -0.288 119.979 120.500 -0.388 0.000 2.092 263 R HA -0.017 4.323 4.340 0.001 0.000 0.231 263 R C 2.248 178.363 176.300 -0.308 0.000 1.119 263 R CA 1.309 57.229 56.100 -0.301 0.000 0.970 263 R CB -1.076 29.025 30.300 -0.332 0.000 0.864 263 R HN 0.334 nan 8.270 nan 0.000 0.440 264 G N 1.863 110.296 108.800 -0.611 0.000 2.440 264 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 264 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 264 G C 1.542 176.349 174.900 -0.156 0.000 1.154 264 G CA 0.252 44.837 45.100 -0.859 0.000 0.767 264 G HN 0.176 nan 8.290 nan 0.000 0.552 265 R N -0.523 119.870 120.500 -0.178 0.000 2.091 265 R HA -0.115 4.225 4.340 0.001 0.000 0.238 265 R C 2.185 178.542 176.300 0.094 0.000 1.136 265 R CA 1.270 57.359 56.100 -0.017 0.000 0.959 265 R CB -1.175 29.055 30.300 -0.117 0.000 0.856 265 R HN 0.543 nan 8.270 nan 0.000 0.437 266 Y N 1.278 121.553 120.300 -0.041 0.000 2.128 266 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 266 Y C 2.445 178.428 175.900 0.138 0.000 1.154 266 Y CA 1.570 59.689 58.100 0.032 0.000 1.149 266 Y CB -0.178 38.272 38.460 -0.017 0.000 0.976 266 Y HN -0.232 nan 8.280 nan 0.000 0.505 267 V N 0.313 120.404 119.914 0.296 0.000 2.295 267 V HA -0.321 3.799 4.120 0.001 0.000 0.246 267 V C 2.106 178.351 176.094 0.252 0.000 1.049 267 V CA 2.299 64.774 62.300 0.292 0.000 1.024 267 V CB -0.676 31.381 31.823 0.391 0.000 0.648 267 V HN 0.423 nan 8.190 nan 0.000 0.447 268 E N -0.592 119.797 120.200 0.314 0.000 2.070 268 E HA -0.295 4.056 4.350 0.001 0.000 0.197 268 E C 2.041 178.783 176.600 0.237 0.000 1.004 268 E CA 1.955 58.525 56.400 0.284 0.000 0.805 268 E CB -0.310 29.626 29.700 0.394 0.000 0.744 268 E HN 0.615 nan 8.360 nan 0.000 0.451 269 F N 2.182 122.206 119.950 0.124 0.000 2.075 269 F HA -0.214 4.314 4.527 0.001 0.000 0.297 269 F C 1.910 177.743 175.800 0.057 0.000 1.113 269 F CA 1.648 59.720 58.000 0.121 0.000 1.218 269 F CB -0.134 38.820 39.000 -0.076 0.000 0.984 269 F HN -0.079 nan 8.300 nan 0.000 0.472 270 N N 0.361 119.130 118.700 0.115 0.000 2.244 270 N HA -0.099 4.642 4.740 0.001 0.000 0.183 270 N C 1.823 177.306 175.510 -0.046 0.000 1.016 270 N CA 1.409 54.493 53.050 0.056 0.000 0.866 270 N CB -0.391 38.164 38.487 0.114 0.000 0.980 270 N HN 0.350 nan 8.380 nan 0.000 0.430 271 L N -0.494 120.704 121.223 -0.041 0.000 2.375 271 L HA 0.183 4.524 4.340 0.001 0.000 0.215 271 L C 1.491 178.247 176.870 -0.190 0.000 1.108 271 L CA 0.494 55.285 54.840 -0.080 0.000 0.830 271 L CB 0.051 42.085 42.059 -0.041 0.000 0.959 271 L HN 0.104 nan 8.230 nan 0.000 0.457 272 I N -2.345 118.044 120.570 -0.301 0.000 3.039 272 I HA -0.100 4.071 4.170 0.001 0.000 0.270 272 I C 1.587 177.238 176.117 -0.778 0.000 1.150 272 I CA 0.680 61.642 61.300 -0.562 0.000 1.448 272 I CB 0.284 37.852 38.000 -0.721 0.000 1.197 272 I HN 0.065 nan 8.210 nan 0.000 0.450 273 Y N -0.155 119.833 120.300 -0.519 0.000 2.483 273 Y HA 0.194 4.744 4.550 0.001 0.000 0.258 273 Y C 0.549 176.023 175.900 -0.710 0.000 1.083 273 Y CA -0.869 56.801 58.100 -0.716 0.000 1.283 273 Y CB 0.039 37.835 38.460 -1.107 0.000 1.178 273 Y HN -0.046 nan 8.280 nan 0.000 0.515 274 D N 0.643 120.736 120.400 -0.511 0.000 2.358 274 D HA 0.103 4.743 4.640 0.001 0.000 0.258 274 D C 1.029 177.349 176.300 0.034 0.000 1.223 274 D CA 0.197 54.126 54.000 -0.118 0.000 0.886 274 D CB 0.780 41.628 40.800 0.080 0.000 1.120 274 D HN 0.105 nan 8.370 nan 0.000 0.482 275 R N 2.505 123.108 120.500 0.173 0.000 2.066 275 R HA -0.008 4.332 4.340 0.001 0.000 0.232 275 R C 2.229 178.618 176.300 0.148 0.000 1.131 275 R CA 1.084 57.268 56.100 0.141 0.000 0.955 275 R CB -0.238 30.166 30.300 0.173 0.000 0.851 275 R HN 0.559 nan 8.270 nan 0.000 0.432 276 G N 0.359 109.259 108.800 0.167 0.000 2.446 276 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 276 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 276 G C 1.357 176.367 174.900 0.185 0.000 1.168 276 G CA 1.452 46.651 45.100 0.165 0.000 0.771 276 G HN 0.250 nan 8.290 nan 0.000 0.551 277 T N 0.698 115.333 114.554 0.136 0.000 2.674 277 T HA -0.121 4.229 4.350 0.001 0.000 0.265 277 T C 2.511 177.247 174.700 0.060 0.000 1.039 277 T CA 1.464 63.617 62.100 0.088 0.000 1.150 277 T CB -0.240 68.664 68.868 0.059 0.000 0.864 277 T HN 0.099 nan 8.240 nan 0.000 0.427 278 Q N 0.292 120.120 119.800 0.048 0.000 2.077 278 Q HA -0.100 4.240 4.340 0.001 0.000 0.206 278 Q C 2.052 178.086 176.000 0.057 0.000 0.989 278 Q CA 1.517 57.333 55.803 0.022 0.000 0.853 278 Q CB -0.882 27.860 28.738 0.007 0.000 0.907 278 Q HN 0.580 nan 8.270 nan 0.000 0.418 279 F N 0.644 120.583 119.950 -0.018 0.000 2.069 279 F HA -0.131 4.397 4.527 0.001 0.000 0.298 279 F C 2.127 177.920 175.800 -0.011 0.000 1.113 279 F CA 1.891 59.883 58.000 -0.014 0.000 1.214 279 F CB -0.776 38.220 39.000 -0.007 0.000 0.978 279 F HN 0.129 nan 8.300 nan 0.000 0.474 280 G N 0.989 109.778 108.800 -0.018 0.000 2.529 280 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 280 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 280 G C 1.790 176.584 174.900 -0.176 0.000 1.177 280 G CA 1.399 46.429 45.100 -0.116 0.000 0.773 280 G HN 0.454 nan 8.290 nan 0.000 0.573 281 L N -0.258 120.898 121.223 -0.112 0.000 2.093 281 L HA 0.098 4.438 4.340 0.001 0.000 0.208 281 L C 2.164 178.956 176.870 -0.131 0.000 1.085 281 L CA 0.171 54.949 54.840 -0.104 0.000 0.755 281 L CB -0.324 41.693 42.059 -0.071 0.000 0.904 281 L HN 0.099 nan 8.230 nan 0.000 0.435 282 R N -0.292 120.115 120.500 -0.154 0.000 2.980 282 R HA 0.041 4.381 4.340 0.001 0.000 0.285 282 R C -0.160 175.981 176.300 -0.265 0.000 1.072 282 R CA 0.801 56.793 56.100 -0.179 0.000 1.203 282 R CB 0.072 30.269 30.300 -0.171 0.000 1.163 282 R HN 0.092 nan 8.270 nan 0.000 0.545 283 T N 0.395 114.796 114.554 -0.254 0.000 2.422 283 T HA -0.060 4.290 4.350 0.001 0.000 0.524 283 T C -2.528 172.075 174.700 -0.163 0.000 0.835 283 T CA -0.560 61.385 62.100 -0.257 0.000 2.787 283 T CB -1.127 67.483 68.868 -0.431 0.000 1.749 283 T HN 0.477 nan 8.240 nan 0.000 0.524 284 P HA 0.313 nan 4.420 nan 0.000 0.266 284 P C 1.209 178.464 177.300 -0.075 0.000 1.193 284 P CA 1.518 64.570 63.100 -0.080 0.000 0.770 284 P CB 0.142 31.808 31.700 -0.057 0.000 0.836 285 G N 1.097 109.857 108.800 -0.066 0.000 2.166 285 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 285 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 285 G C 0.403 175.258 174.900 -0.075 0.000 0.986 285 G CA 0.434 45.499 45.100 -0.059 0.000 0.683 285 G HN 0.842 nan 8.290 nan 0.000 0.527 286 S N -0.741 114.900 115.700 -0.098 0.000 2.608 286 S HA 0.569 5.040 4.470 0.001 0.000 0.261 286 S C 0.585 175.104 174.600 -0.136 0.000 1.314 286 S CA -0.438 57.694 58.200 -0.113 0.000 0.992 286 S CB 0.914 64.033 63.200 -0.136 0.000 0.935 286 S HN 0.446 nan 8.310 nan 0.000 0.564 287 R N 1.448 121.841 120.500 -0.179 0.000 2.891 287 R HA 0.224 4.565 4.340 0.001 0.000 0.248 287 R C 0.758 176.958 176.300 -0.168 0.000 1.439 287 R CA -0.260 55.695 56.100 -0.241 0.000 1.288 287 R CB -0.283 29.749 30.300 -0.448 0.000 1.212 287 R HN 0.503 nan 8.270 nan 0.000 0.605 288 V N 1.493 121.332 119.914 -0.124 0.000 2.332 288 V HA -0.272 3.848 4.120 0.001 0.000 0.248 288 V C 2.176 178.227 176.094 -0.072 0.000 1.055 288 V CA 1.745 63.993 62.300 -0.086 0.000 1.038 288 V CB -0.202 31.577 31.823 -0.073 0.000 0.651 288 V HN 0.589 nan 8.190 nan 0.000 0.450 289 E N -0.058 120.092 120.200 -0.083 0.000 2.110 289 E HA -0.150 4.200 4.350 0.001 0.000 0.193 289 E C 2.508 179.077 176.600 -0.052 0.000 0.988 289 E CA 1.521 57.885 56.400 -0.060 0.000 0.804 289 E CB -0.349 29.314 29.700 -0.061 0.000 0.745 289 E HN 0.550 nan 8.360 nan 0.000 0.458 290 S N 0.819 116.461 115.700 -0.097 0.000 2.355 290 S HA -0.125 4.345 4.470 0.001 0.000 0.222 290 S C 2.124 176.711 174.600 -0.022 0.000 1.031 290 S CA 1.104 59.255 58.200 -0.082 0.000 0.993 290 S CB -0.200 62.876 63.200 -0.206 0.000 0.859 290 S HN 0.396 nan 8.310 nan 0.000 0.453 291 I N -0.076 120.476 120.570 -0.031 0.000 2.546 291 I HA 0.050 4.221 4.170 0.001 0.000 0.255 291 I C 1.315 177.454 176.117 0.038 0.000 1.163 291 I CA 1.573 62.883 61.300 0.016 0.000 1.457 291 I CB -0.245 37.760 38.000 0.008 0.000 1.092 291 I HN 0.137 nan 8.210 nan 0.000 0.434 292 L N 1.123 122.359 121.223 0.021 0.000 2.611 292 L HA 0.201 4.541 4.340 0.001 0.000 0.229 292 L C 2.246 179.153 176.870 0.061 0.000 1.137 292 L CA 0.221 55.087 54.840 0.042 0.000 0.901 292 L CB -0.346 41.725 42.059 0.019 0.000 1.098 292 L HN 0.478 nan 8.230 nan 0.000 0.456 293 M N -1.372 118.266 119.600 0.062 0.000 2.460 293 M HA -0.091 4.390 4.480 0.001 0.000 0.263 293 M C 2.218 178.597 176.300 0.132 0.000 1.071 293 M CA 1.792 57.140 55.300 0.079 0.000 1.096 293 M CB -0.474 32.168 32.600 0.071 0.000 1.408 293 M HN 0.220 nan 8.290 nan 0.000 0.463 294 S N 1.603 117.400 115.700 0.163 0.000 2.419 294 S HA -0.004 4.467 4.470 0.001 0.000 0.235 294 S C 0.881 175.700 174.600 0.364 0.000 1.019 294 S CA 0.307 58.662 58.200 0.258 0.000 0.982 294 S CB -1.000 62.355 63.200 0.259 0.000 0.789 294 S HN 0.625 nan 8.310 nan 0.000 0.490 295 L N 3.184 124.540 121.223 0.223 0.000 2.426 295 L HA 0.345 4.686 4.340 0.001 0.000 0.271 295 L C -1.933 174.925 176.870 -0.019 0.000 1.169 295 L CA -2.151 52.778 54.840 0.147 0.000 0.836 295 L CB 0.088 42.202 42.059 0.092 0.000 1.112 295 L HN 0.146 nan 8.230 nan 0.000 0.465 296 P HA 0.007 nan 4.420 nan 0.000 0.274 296 P C 0.085 177.206 177.300 -0.299 0.000 1.246 296 P CA -0.346 62.364 63.100 -0.650 0.000 0.795 296 P CB 0.897 32.090 31.700 -0.844 0.000 1.006 297 E N -0.027 120.000 120.200 -0.288 0.000 2.150 297 E HA -0.139 4.211 4.350 0.001 0.000 0.193 297 E C 0.040 176.291 176.600 -0.580 0.000 0.985 297 E CA 0.901 57.069 56.400 -0.388 0.000 0.814 297 E CB 0.128 29.573 29.700 -0.424 0.000 0.752 297 E HN 0.492 nan 8.360 nan 0.000 0.466 298 H N -1.467 117.527 119.070 -0.127 0.000 2.806 298 H HA 0.658 5.214 4.556 0.001 0.000 0.367 298 H C -1.077 174.147 175.328 -0.173 0.000 1.136 298 H CA -0.332 55.651 56.048 -0.109 0.000 1.178 298 H CB 1.931 31.636 29.762 -0.095 0.000 1.718 298 H HN 0.112 nan 8.280 nan 0.000 0.540 299 A N 1.382 124.179 122.820 -0.038 0.000 2.587 299 A HA 0.700 5.021 4.320 0.001 0.000 0.293 299 A C -1.021 176.379 177.584 -0.306 0.000 1.087 299 A CA -0.617 51.252 52.037 -0.280 0.000 0.692 299 A CB 1.980 20.736 19.000 -0.406 0.000 1.291 299 A HN 0.520 nan 8.150 nan 0.000 0.407 300 S N -0.073 115.291 115.700 -0.561 0.000 2.569 300 S HA 0.767 5.237 4.470 0.001 0.000 0.280 300 S C -1.687 172.526 174.600 -0.645 0.000 1.111 300 S CA -0.388 57.594 58.200 -0.363 0.000 0.887 300 S CB 1.060 64.136 63.200 -0.207 0.000 1.095 300 S HN 0.560 nan 8.310 nan 0.000 0.476 301 W N 2.535 123.817 121.300 -0.030 0.000 2.647 301 W HA 0.497 5.158 4.660 0.001 0.000 0.328 301 W C -1.764 174.763 176.519 0.014 0.000 1.018 301 W CA -0.560 56.776 57.345 -0.014 0.000 1.245 301 W CB 1.403 30.869 29.460 0.009 0.000 1.356 301 W HN 0.306 nan 8.180 nan 0.000 0.443 302 L N 3.239 124.548 121.223 0.143 0.000 2.329 302 L HA 0.317 4.658 4.340 0.001 0.000 0.279 302 L C -0.189 176.813 176.870 0.221 0.000 1.014 302 L CA -0.995 53.946 54.840 0.168 0.000 0.814 302 L CB 0.697 42.822 42.059 0.109 0.000 1.257 302 L HN 0.197 nan 8.230 nan 0.000 0.424 303 Y N 3.999 124.374 120.300 0.125 0.000 2.569 303 Y HA 0.055 4.605 4.550 0.001 0.000 0.332 303 Y C 1.063 177.025 175.900 0.103 0.000 1.120 303 Y CA 0.050 58.214 58.100 0.106 0.000 1.416 303 Y CB -0.091 38.420 38.460 0.086 0.000 1.210 303 Y HN 0.751 nan 8.280 nan 0.000 0.528 304 N N 3.452 121.804 118.700 -0.580 0.000 2.725 304 N HA -0.301 4.439 4.740 0.001 0.000 0.251 304 N C -1.008 174.340 175.510 -0.270 0.000 1.031 304 N CA 0.946 53.676 53.050 -0.534 0.000 0.720 304 N CB -1.459 36.515 38.487 -0.855 0.000 0.930 304 N HN 0.807 nan 8.380 nan 0.000 0.543 305 H N 1.360 120.238 119.070 -0.321 0.000 2.646 305 H HA 0.261 4.817 4.556 0.001 0.000 0.325 305 H C -0.539 174.515 175.328 -0.456 0.000 1.075 305 H CA 0.478 56.400 56.048 -0.211 0.000 1.421 305 H CB 0.518 30.250 29.762 -0.051 0.000 1.461 305 H HN 0.306 nan 8.280 nan 0.000 0.525 306 H N 5.467 124.262 119.070 -0.458 0.000 3.096 306 H HA 0.189 4.745 4.556 0.001 0.000 0.335 306 H C -2.207 172.918 175.328 -0.338 0.000 0.990 306 H CA -1.454 54.463 56.048 -0.219 0.000 1.393 306 H CB 1.977 31.660 29.762 -0.132 0.000 1.742 306 H HN 0.599 nan 8.280 nan 0.000 0.501 307 P HA 0.175 nan 4.420 nan 0.000 0.272 307 P C -0.038 177.198 177.300 -0.108 0.000 1.223 307 P CA -0.502 62.497 63.100 -0.168 0.000 0.784 307 P CB 0.828 32.359 31.700 -0.283 0.000 0.923 308 A N 4.068 126.822 122.820 -0.110 0.000 2.531 308 A HA 0.278 4.599 4.320 0.001 0.000 0.236 308 A C -1.987 175.558 177.584 -0.065 0.000 1.062 308 A CA -0.792 51.201 52.037 -0.074 0.000 0.760 308 A CB -1.509 17.453 19.000 -0.063 0.000 0.995 308 A HN 0.423 nan 8.150 nan 0.000 0.501 309 P HA 0.273 nan 4.420 nan 0.000 0.268 309 P C 1.082 178.360 177.300 -0.037 0.000 1.205 309 P CA 1.558 64.635 63.100 -0.038 0.000 0.771 309 P CB 0.613 32.295 31.700 -0.031 0.000 0.858 310 G N 1.515 110.295 108.800 -0.033 0.000 2.189 310 G HA2 -0.276 3.685 3.960 0.001 0.000 0.267 310 G HA3 -0.276 3.685 3.960 0.001 0.000 0.267 310 G C 0.447 175.326 174.900 -0.035 0.000 0.975 310 G CA 0.511 45.594 45.100 -0.028 0.000 0.644 310 G HN 0.819 nan 8.290 nan 0.000 0.537 311 S N -0.726 114.939 115.700 -0.057 0.000 2.600 311 S HA 0.515 4.986 4.470 0.001 0.000 0.265 311 S C 1.382 175.936 174.600 -0.076 0.000 1.325 311 S CA 0.375 58.530 58.200 -0.074 0.000 1.002 311 S CB 1.316 64.444 63.200 -0.121 0.000 0.921 311 S HN 0.437 nan 8.310 nan 0.000 0.554 312 R N 0.727 121.199 120.500 -0.046 0.000 2.091 312 R HA -0.113 4.227 4.340 0.001 0.000 0.238 312 R C 2.121 178.347 176.300 -0.124 0.000 1.136 312 R CA 1.915 58.015 56.100 -0.000 0.000 0.959 312 R CB -0.437 29.954 30.300 0.153 0.000 0.856 312 R HN 0.738 nan 8.270 nan 0.000 0.437 313 E N 0.475 120.451 120.200 -0.373 0.000 2.058 313 E HA -0.175 4.176 4.350 0.001 0.000 0.194 313 E C 1.899 178.238 176.600 -0.435 0.000 0.997 313 E CA 1.572 57.412 56.400 -0.934 0.000 0.801 313 E CB -0.292 28.366 29.700 -1.737 0.000 0.746 313 E HN 0.369 nan 8.360 nan 0.000 0.450 314 A N 1.012 123.674 122.820 -0.263 0.000 1.972 314 A HA -0.191 4.130 4.320 0.001 0.000 0.219 314 A C 1.788 179.361 177.584 -0.019 0.000 1.169 314 A CA 1.278 53.262 52.037 -0.088 0.000 0.635 314 A CB -0.264 18.695 19.000 -0.068 0.000 0.810 314 A HN -0.032 nan 8.150 nan 0.000 0.446 315 K N -0.423 119.961 120.400 -0.027 0.000 2.097 315 K HA -0.115 4.206 4.320 0.001 0.000 0.206 315 K C 1.826 178.463 176.600 0.062 0.000 1.049 315 K CA 1.257 57.555 56.287 0.017 0.000 0.933 315 K CB -0.968 31.540 32.500 0.013 0.000 0.717 315 K HN 0.490 nan 8.250 nan 0.000 0.442 316 L N 1.176 122.445 121.223 0.077 0.000 2.017 316 L HA -0.118 4.222 4.340 0.001 0.000 0.208 316 L C 2.016 178.976 176.870 0.151 0.000 1.073 316 L CA 1.451 56.376 54.840 0.140 0.000 0.745 316 L CB -0.429 41.753 42.059 0.204 0.000 0.894 316 L HN 0.072 nan 8.230 nan 0.000 0.432 317 L N -0.682 120.636 121.223 0.159 0.000 2.131 317 L HA -0.211 4.129 4.340 0.001 0.000 0.210 317 L C 2.484 179.416 176.870 0.104 0.000 1.092 317 L CA 1.397 56.325 54.840 0.146 0.000 0.759 317 L CB -0.810 41.343 42.059 0.157 0.000 0.903 317 L HN 0.418 nan 8.230 nan 0.000 0.435 318 E N -0.205 120.045 120.200 0.084 0.000 2.110 318 E HA -0.176 4.175 4.350 0.001 0.000 0.193 318 E C 2.204 178.849 176.600 0.075 0.000 0.988 318 E CA 1.237 57.675 56.400 0.063 0.000 0.804 318 E CB -0.029 29.695 29.700 0.041 0.000 0.745 318 E HN 0.338 nan 8.360 nan 0.000 0.458 319 V N 1.198 121.177 119.914 0.108 0.000 2.878 319 V HA -0.146 3.974 4.120 0.001 0.000 0.250 319 V C 2.574 178.764 176.094 0.160 0.000 1.075 319 V CA 1.820 64.207 62.300 0.144 0.000 1.096 319 V CB -0.297 31.667 31.823 0.235 0.000 0.724 319 V HN 0.450 nan 8.190 nan 0.000 0.467 320 T N -1.154 113.484 114.554 0.139 0.000 2.812 320 T HA -0.178 4.172 4.350 0.001 0.000 0.264 320 T C 1.933 176.706 174.700 0.121 0.000 1.042 320 T CA 1.848 64.020 62.100 0.120 0.000 1.140 320 T CB -0.738 68.178 68.868 0.079 0.000 0.870 320 T HN 0.569 nan 8.240 nan 0.000 0.445 321 T N -0.987 113.632 114.554 0.109 0.000 2.942 321 T HA 0.112 4.463 4.350 0.001 0.000 0.265 321 T C 0.874 175.634 174.700 0.101 0.000 1.062 321 T CA 0.673 62.842 62.100 0.114 0.000 1.139 321 T CB -0.221 68.701 68.868 0.091 0.000 0.883 321 T HN 0.411 nan 8.240 nan 0.000 0.468 322 K N 2.423 122.872 120.400 0.081 0.000 2.626 322 K HA 0.472 4.793 4.320 0.001 0.000 0.223 322 K C -3.297 173.338 176.600 0.059 0.000 0.992 322 K CA -2.531 53.789 56.287 0.054 0.000 1.024 322 K CB 1.485 34.003 32.500 0.029 0.000 1.225 322 K HN -0.017 nan 8.250 nan 0.000 0.498 323 P HA 0.022 nan 4.420 nan 0.000 0.262 323 P C -1.002 176.321 177.300 0.039 0.000 1.199 323 P CA 0.126 63.291 63.100 0.108 0.000 0.763 323 P CB 0.444 32.213 31.700 0.116 0.000 0.790 324 R N 1.958 122.448 120.500 -0.016 0.000 2.782 324 R HA 0.586 4.926 4.340 0.001 0.000 0.258 324 R C -0.337 175.717 176.300 -0.410 0.000 1.055 324 R CA -0.983 54.977 56.100 -0.233 0.000 1.065 324 R CB 1.097 31.172 30.300 -0.375 0.000 1.172 324 R HN 0.199 nan 8.270 nan 0.000 0.510 325 E N 0.227 120.172 120.200 -0.426 0.000 2.319 325 E HA 0.073 4.424 4.350 0.001 0.000 0.268 325 E C -0.413 175.838 176.600 -0.582 0.000 1.050 325 E CA -0.126 56.078 56.400 -0.326 0.000 0.878 325 E CB 1.030 30.668 29.700 -0.104 0.000 1.066 325 E HN 0.711 nan 8.360 nan 0.000 0.406 326 W N 0.383 121.664 121.300 -0.031 0.000 3.097 326 W HA 0.135 4.796 4.660 0.001 0.000 0.245 326 W C -0.145 176.414 176.519 0.067 0.000 1.120 326 W CA 0.056 57.394 57.345 -0.012 0.000 1.468 326 W CB 1.017 30.374 29.460 -0.171 0.000 0.851 326 W HN 0.237 nan 8.180 nan 0.000 0.692 327 V N -0.930 119.146 119.914 0.271 0.000 2.871 327 V HA 0.415 4.535 4.120 0.001 0.000 0.283 327 V C -0.347 175.831 176.094 0.139 0.000 1.422 327 V CA -2.121 60.282 62.300 0.172 0.000 0.943 327 V CB 0.734 32.653 31.823 0.161 0.000 1.125 327 V HN 0.206 nan 8.190 nan 0.000 0.440 328 K N 0.000 120.461 120.400 0.102 0.000 2.780 328 K HA 0.000 4.320 4.320 0.001 0.000 0.191 328 K CA 0.000 56.335 56.287 0.080 0.000 0.838 328 K CB 0.000 32.534 32.500 0.056 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543