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 1equ_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 R N 0.080 120.600 120.500 0.033 0.000 3.003 2 R HA 0.809 5.148 4.340 -0.002 0.000 0.251 2 R C -0.589 175.726 176.300 0.025 0.000 1.265 2 R CA -0.804 55.297 56.100 0.002 0.000 1.026 2 R CB 0.212 30.499 30.300 -0.021 0.000 1.307 2 R HN 0.303 nan 8.270 nan 0.000 0.475 3 T N 1.832 116.379 114.554 -0.012 0.000 2.761 3 T HA 0.094 4.443 4.350 -0.002 0.000 0.262 3 T C 0.025 174.827 174.700 0.170 0.000 0.968 3 T CA 0.027 62.167 62.100 0.067 0.000 1.235 3 T CB -0.415 68.467 68.868 0.024 0.000 0.925 3 T HN 0.209 nan 8.240 nan 0.000 0.545 4 V N 5.460 125.467 119.914 0.156 0.000 2.455 4 V HA 0.210 4.329 4.120 -0.002 0.000 0.273 4 V C 0.485 176.690 176.094 0.186 0.000 1.045 4 V CA -0.443 61.976 62.300 0.197 0.000 0.976 4 V CB 0.967 32.911 31.823 0.202 0.000 0.993 4 V HN 0.523 nan 8.190 nan 0.000 0.475 5 V N 6.714 126.746 119.914 0.197 0.000 2.495 5 V HA 0.497 4.616 4.120 -0.002 0.000 0.298 5 V C -0.313 175.850 176.094 0.114 0.000 1.031 5 V CA -0.563 61.807 62.300 0.117 0.000 0.871 5 V CB 1.924 33.789 31.823 0.071 0.000 0.988 5 V HN 0.714 nan 8.190 nan 0.000 0.432 6 L N 6.348 127.573 121.223 0.003 0.000 2.342 6 L HA 0.648 4.987 4.340 -0.002 0.000 0.276 6 L C -1.036 175.772 176.870 -0.104 0.000 0.997 6 L CA -0.207 54.603 54.840 -0.049 0.000 0.838 6 L CB 1.136 43.059 42.059 -0.227 0.000 1.224 6 L HN 0.555 nan 8.230 nan 0.000 0.416 7 I N 3.117 123.649 120.570 -0.063 0.000 2.530 7 I HA 0.437 4.606 4.170 -0.002 0.000 0.297 7 I C 0.162 176.236 176.117 -0.072 0.000 1.011 7 I CA -0.546 60.707 61.300 -0.079 0.000 1.107 7 I CB 2.394 40.337 38.000 -0.095 0.000 1.285 7 I HN 0.510 nan 8.210 nan 0.000 0.436 8 T N 0.478 114.993 114.554 -0.066 0.000 2.929 8 T HA 0.597 4.946 4.350 -0.002 0.000 0.284 8 T C 0.629 175.301 174.700 -0.047 0.000 1.014 8 T CA -0.252 61.821 62.100 -0.046 0.000 1.051 8 T CB 1.621 70.473 68.868 -0.028 0.000 1.028 8 T HN 1.113 nan 8.240 nan 0.000 0.485 9 G N 0.321 109.100 108.800 -0.035 0.000 2.324 9 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.292 9 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.292 9 G C 0.559 175.425 174.900 -0.056 0.000 1.079 9 G CA -0.144 44.937 45.100 -0.031 0.000 1.026 9 G HN 0.990 nan 8.290 nan 0.000 0.506 10 C N 0.549 119.805 119.300 -0.074 0.000 2.626 10 C HA 0.213 4.672 4.460 -0.002 0.000 0.266 10 C C 2.870 177.791 174.990 -0.114 0.000 1.317 10 C CA 0.850 59.802 59.018 -0.110 0.000 1.716 10 C CB -0.946 26.710 27.740 -0.139 0.000 1.819 10 C HN 1.011 nan 8.230 nan 0.000 0.578 11 S N 1.398 117.052 115.700 -0.076 0.000 2.419 11 S HA -0.042 4.427 4.470 -0.002 0.000 0.233 11 S C 0.721 175.290 174.600 -0.052 0.000 1.016 11 S CA 1.215 59.377 58.200 -0.063 0.000 0.974 11 S CB -0.279 62.905 63.200 -0.026 0.000 0.786 11 S HN 0.751 nan 8.310 nan 0.000 0.492 12 S N -1.844 113.837 115.700 -0.033 0.000 2.655 12 S HA 0.666 5.135 4.470 -0.002 0.000 0.266 12 S C 0.520 175.148 174.600 0.046 0.000 1.149 12 S CA -0.478 57.723 58.200 0.002 0.000 0.818 12 S CB 0.585 63.807 63.200 0.037 0.000 1.130 12 S HN 1.605 nan 8.310 nan 0.000 0.476 13 G N 1.430 110.307 108.800 0.128 0.000 2.594 13 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.297 13 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.297 13 G C 0.859 175.865 174.900 0.176 0.000 1.273 13 G CA 0.900 46.106 45.100 0.176 0.000 0.974 13 G HN 1.956 nan 8.290 nan 0.000 0.552 14 I N 0.947 121.550 120.570 0.056 0.000 2.335 14 I HA 0.068 4.237 4.170 -0.002 0.000 0.251 14 I C 2.467 178.503 176.117 -0.135 0.000 1.129 14 I CA 2.676 63.946 61.300 -0.050 0.000 1.402 14 I CB -0.605 37.324 38.000 -0.118 0.000 1.069 14 I HN 0.697 nan 8.210 nan 0.000 0.424 15 G N 0.916 109.652 108.800 -0.107 0.000 2.443 15 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 15 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 15 G C 1.543 176.356 174.900 -0.144 0.000 1.131 15 G CA 0.806 45.819 45.100 -0.144 0.000 0.775 15 G HN 0.478 nan 8.290 nan 0.000 0.547 16 L N -0.991 120.163 121.223 -0.116 0.000 2.116 16 L HA 0.143 4.482 4.340 -0.002 0.000 0.200 16 L C 2.738 179.476 176.870 -0.219 0.000 1.084 16 L CA 0.602 55.326 54.840 -0.194 0.000 0.766 16 L CB -0.329 41.585 42.059 -0.242 0.000 0.930 16 L HN 0.172 nan 8.230 nan 0.000 0.453 17 H N -0.361 118.642 119.070 -0.111 0.000 2.357 17 H HA -0.255 4.300 4.556 -0.002 0.000 0.296 17 H C 2.124 177.366 175.328 -0.144 0.000 1.108 17 H CA 2.130 58.116 56.048 -0.104 0.000 1.273 17 H CB -0.215 29.501 29.762 -0.078 0.000 1.367 17 H HN 0.272 nan 8.280 nan 0.000 0.498 18 L N 0.958 122.120 121.223 -0.102 0.000 1.961 18 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 18 L C 2.767 179.524 176.870 -0.189 0.000 1.072 18 L CA 1.980 56.695 54.840 -0.209 0.000 0.749 18 L CB -1.017 40.813 42.059 -0.381 0.000 0.889 18 L HN 0.196 nan 8.230 nan 0.000 0.432 19 A N -0.767 121.938 122.820 -0.190 0.000 1.927 19 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 19 A C 2.286 179.777 177.584 -0.154 0.000 1.185 19 A CA 3.120 55.051 52.037 -0.177 0.000 0.639 19 A CB -1.557 17.328 19.000 -0.192 0.000 0.820 19 A HN 0.598 nan 8.150 nan 0.000 0.451 20 V N -2.163 117.662 119.914 -0.148 0.000 2.548 20 V HA -0.102 4.017 4.120 -0.002 0.000 0.249 20 V C 2.367 178.421 176.094 -0.066 0.000 1.055 20 V CA 2.190 64.426 62.300 -0.107 0.000 1.065 20 V CB -0.973 30.783 31.823 -0.112 0.000 0.681 20 V HN 0.502 nan 8.190 nan 0.000 0.462 21 R N 0.361 120.818 120.500 -0.072 0.000 2.073 21 R HA -0.037 4.302 4.340 -0.002 0.000 0.234 21 R C 1.985 178.242 176.300 -0.072 0.000 1.134 21 R CA 1.939 58.007 56.100 -0.053 0.000 0.952 21 R CB -0.965 29.297 30.300 -0.063 0.000 0.850 21 R HN 0.456 nan 8.270 nan 0.000 0.433 22 L N 0.350 121.482 121.223 -0.152 0.000 2.005 22 L HA 0.074 4.413 4.340 -0.002 0.000 0.207 22 L C 2.373 179.235 176.870 -0.012 0.000 1.072 22 L CA 2.250 56.941 54.840 -0.247 0.000 0.744 22 L CB -1.246 40.572 42.059 -0.402 0.000 0.895 22 L HN 0.361 nan 8.230 nan 0.000 0.433 23 A N -0.962 121.846 122.820 -0.020 0.000 1.883 23 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 23 A C 2.304 179.923 177.584 0.058 0.000 1.186 23 A CA 2.190 54.245 52.037 0.030 0.000 0.624 23 A CB -1.030 17.956 19.000 -0.023 0.000 0.822 23 A HN 0.557 nan 8.150 nan 0.000 0.444 24 S N -0.385 115.337 115.700 0.037 0.000 2.650 24 S HA 0.068 4.537 4.470 -0.002 0.000 0.219 24 S C 0.213 174.851 174.600 0.064 0.000 0.960 24 S CA 0.288 58.514 58.200 0.044 0.000 0.925 24 S CB -0.759 62.457 63.200 0.027 0.000 0.775 24 S HN 0.474 nan 8.310 nan 0.000 0.525 25 D N 3.024 123.488 120.400 0.108 0.000 2.533 25 D HA 0.137 4.776 4.640 -0.002 0.000 0.236 25 D C -1.532 174.823 176.300 0.093 0.000 1.137 25 D CA -1.201 52.881 54.000 0.138 0.000 0.867 25 D CB 0.880 41.861 40.800 0.301 0.000 1.170 25 D HN 0.052 nan 8.370 nan 0.000 0.474 26 P HA -0.096 nan 4.420 nan 0.000 0.223 26 P C 0.254 177.570 177.300 0.027 0.000 1.144 26 P CA 0.886 64.011 63.100 0.041 0.000 0.783 26 P CB 0.170 31.891 31.700 0.034 0.000 0.771 27 S N -0.878 114.838 115.700 0.027 0.000 2.622 27 S HA 0.044 4.513 4.470 -0.002 0.000 0.236 27 S C 0.797 175.373 174.600 -0.039 0.000 0.956 27 S CA -0.474 57.717 58.200 -0.014 0.000 0.971 27 S CB -1.261 61.917 63.200 -0.037 0.000 0.782 27 S HN 0.309 nan 8.310 nan 0.000 0.468 28 Q N 1.095 120.894 119.800 -0.002 0.000 2.272 28 Q HA -0.282 4.058 4.340 -0.002 0.000 0.339 28 Q C 0.647 176.613 176.000 -0.057 0.000 1.202 28 Q CA 1.091 56.892 55.803 -0.003 0.000 1.037 28 Q CB -2.517 26.222 28.738 0.002 0.000 1.301 28 Q HN 0.786 nan 8.270 nan 0.000 0.459 29 S N -1.597 114.008 115.700 -0.159 0.000 2.535 29 S HA 0.255 4.724 4.470 -0.002 0.000 0.214 29 S C -0.010 174.371 174.600 -0.365 0.000 0.980 29 S CA -0.513 57.497 58.200 -0.317 0.000 0.907 29 S CB 0.209 63.117 63.200 -0.487 0.000 0.790 29 S HN 0.391 nan 8.310 nan 0.000 0.510 30 F N 2.361 122.313 119.950 0.002 0.000 2.427 30 F HA 0.609 5.135 4.527 -0.001 0.000 0.346 30 F C 0.124 175.917 175.800 -0.012 0.000 1.120 30 F CA -1.087 56.914 58.000 0.002 0.000 1.033 30 F CB 1.407 40.407 39.000 -0.000 0.000 1.126 30 F HN -0.092 nan 8.300 nan 0.000 0.462 31 K N 3.741 124.245 120.400 0.173 0.000 2.334 31 K HA 0.560 4.879 4.320 -0.002 0.000 0.265 31 K C -1.597 175.026 176.600 0.039 0.000 1.039 31 K CA -0.320 55.999 56.287 0.053 0.000 0.920 31 K CB 0.754 33.277 32.500 0.039 0.000 1.160 31 K HN 0.436 nan 8.250 nan 0.000 0.451 32 V N 5.092 124.978 119.914 -0.046 0.000 2.532 32 V HA 0.401 4.521 4.120 -0.002 0.000 0.295 32 V C -0.838 175.149 176.094 -0.178 0.000 1.041 32 V CA -0.773 61.500 62.300 -0.046 0.000 0.926 32 V CB 1.023 32.814 31.823 -0.054 0.000 0.992 32 V HN 0.596 nan 8.190 nan 0.000 0.457 33 Y N 2.258 122.540 120.300 -0.029 0.000 2.464 33 Y HA 0.628 5.178 4.550 -0.002 0.000 0.326 33 Y C 0.548 176.403 175.900 -0.074 0.000 0.969 33 Y CA -0.485 57.595 58.100 -0.033 0.000 1.270 33 Y CB 1.434 39.892 38.460 -0.004 0.000 1.103 33 Y HN 0.710 nan 8.280 nan 0.000 0.491 34 A N 3.038 125.847 122.820 -0.018 0.000 2.310 34 A HA 0.471 4.790 4.320 -0.002 0.000 0.300 34 A C 0.304 177.859 177.584 -0.048 0.000 1.269 34 A CA -0.506 51.481 52.037 -0.084 0.000 0.909 34 A CB -0.412 18.466 19.000 -0.204 0.000 1.144 34 A HN 0.649 nan 8.150 nan 0.000 0.540 35 T N 0.898 115.439 114.554 -0.021 0.000 2.909 35 T HA 0.667 5.016 4.350 -0.002 0.000 0.289 35 T C -0.344 174.340 174.700 -0.027 0.000 1.005 35 T CA -0.489 61.609 62.100 -0.004 0.000 1.084 35 T CB 0.937 69.814 68.868 0.015 0.000 0.975 35 T HN 0.280 nan 8.240 nan 0.000 0.509 36 L N 1.425 122.641 121.223 -0.011 0.000 2.422 36 L HA 0.546 4.885 4.340 -0.002 0.000 0.264 36 L C 1.520 178.395 176.870 0.009 0.000 0.984 36 L CA -0.787 54.046 54.840 -0.012 0.000 0.819 36 L CB 1.902 43.949 42.059 -0.021 0.000 1.330 36 L HN 0.678 nan 8.230 nan 0.000 0.410 37 R N 0.608 121.115 120.500 0.011 0.000 2.091 37 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 37 R C -0.385 175.929 176.300 0.024 0.000 1.136 37 R CA 1.673 57.786 56.100 0.021 0.000 0.959 37 R CB 0.219 30.534 30.300 0.024 0.000 0.856 37 R HN 0.765 nan 8.270 nan 0.000 0.437 38 D N -0.922 119.492 120.400 0.022 0.000 2.620 38 D HA 0.139 4.779 4.640 -0.002 0.000 0.252 38 D C 0.798 177.114 176.300 0.028 0.000 1.207 38 D CA -0.312 53.704 54.000 0.027 0.000 0.884 38 D CB 1.449 42.265 40.800 0.027 0.000 1.262 38 D HN 0.002 nan 8.370 nan 0.000 0.552 39 L N 2.991 124.236 121.223 0.037 0.000 2.079 39 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 39 L C 1.944 178.848 176.870 0.057 0.000 1.081 39 L CA 1.122 55.992 54.840 0.049 0.000 0.752 39 L CB -0.199 41.901 42.059 0.068 0.000 0.896 39 L HN 0.461 nan 8.230 nan 0.000 0.433 40 K N -0.524 119.906 120.400 0.051 0.000 2.366 40 K HA -0.162 4.157 4.320 -0.002 0.000 0.202 40 K C 1.425 178.055 176.600 0.049 0.000 1.045 40 K CA 1.661 57.978 56.287 0.051 0.000 0.934 40 K CB -0.335 32.189 32.500 0.039 0.000 0.746 40 K HN 0.445 nan 8.250 nan 0.000 0.470 41 T N -0.047 114.530 114.554 0.038 0.000 3.122 41 T HA -0.021 4.328 4.350 -0.002 0.000 0.250 41 T C 1.044 175.754 174.700 0.016 0.000 1.067 41 T CA -0.139 61.977 62.100 0.027 0.000 0.966 41 T CB 0.054 68.932 68.868 0.016 0.000 1.002 41 T HN 0.379 nan 8.240 nan 0.000 0.542 42 Q N 1.101 120.922 119.800 0.035 0.000 2.329 42 Q HA 0.330 4.669 4.340 -0.002 0.000 0.208 42 Q C 1.778 177.840 176.000 0.103 0.000 0.934 42 Q CA 0.004 55.808 55.803 0.002 0.000 0.951 42 Q CB -0.291 28.450 28.738 0.005 0.000 1.017 42 Q HN 0.418 nan 8.270 nan 0.000 0.490 43 G N 2.009 110.874 108.800 0.107 0.000 2.496 43 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.214 43 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.214 43 G C 1.448 176.408 174.900 0.101 0.000 1.234 43 G CA 0.430 45.614 45.100 0.140 0.000 0.807 43 G HN 0.381 nan 8.290 nan 0.000 0.543 44 R N -0.171 120.351 120.500 0.038 0.000 2.170 44 R HA 0.038 4.377 4.340 -0.002 0.000 0.242 44 R C 2.392 178.670 176.300 -0.036 0.000 1.145 44 R CA 0.919 57.022 56.100 0.005 0.000 0.984 44 R CB -0.355 29.938 30.300 -0.011 0.000 0.869 44 R HN 0.420 nan 8.270 nan 0.000 0.455 45 L N -0.809 120.366 121.223 -0.080 0.000 1.973 45 L HA -0.167 4.173 4.340 -0.002 0.000 0.208 45 L C 1.752 178.549 176.870 -0.121 0.000 1.073 45 L CA 1.685 56.409 54.840 -0.193 0.000 0.746 45 L CB -0.432 41.420 42.059 -0.345 0.000 0.891 45 L HN 0.363 nan 8.230 nan 0.000 0.433 46 W N 0.588 121.862 121.300 -0.043 0.000 2.321 46 W HA -0.297 4.362 4.660 -0.001 0.000 0.306 46 W C 2.575 179.073 176.519 -0.035 0.000 1.217 46 W CA 1.357 58.681 57.345 -0.035 0.000 1.257 46 W CB -0.095 29.351 29.460 -0.024 0.000 1.145 46 W HN 0.346 nan 8.180 nan 0.000 0.509 47 E N 0.391 120.719 120.200 0.213 0.000 2.058 47 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 47 E C 2.245 178.886 176.600 0.067 0.000 0.997 47 E CA 1.624 58.090 56.400 0.111 0.000 0.801 47 E CB -0.295 29.446 29.700 0.068 0.000 0.746 47 E HN 0.202 nan 8.360 nan 0.000 0.450 48 A N 1.086 123.920 122.820 0.023 0.000 1.898 48 A HA -0.049 4.271 4.320 -0.002 0.000 0.216 48 A C 2.398 179.989 177.584 0.010 0.000 1.181 48 A CA 1.654 53.681 52.037 -0.017 0.000 0.620 48 A CB -0.757 18.179 19.000 -0.106 0.000 0.819 48 A HN 0.423 nan 8.150 nan 0.000 0.442 49 A N -0.030 122.814 122.820 0.041 0.000 1.892 49 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 49 A C 2.205 179.850 177.584 0.101 0.000 1.188 49 A CA 2.337 54.422 52.037 0.082 0.000 0.631 49 A CB -0.469 18.646 19.000 0.192 0.000 0.822 49 A HN 0.456 nan 8.150 nan 0.000 0.447 50 R N 0.039 120.611 120.500 0.119 0.000 2.066 50 R HA 0.013 4.352 4.340 -0.002 0.000 0.232 50 R C 2.176 178.504 176.300 0.047 0.000 1.131 50 R CA 1.894 58.040 56.100 0.077 0.000 0.955 50 R CB -1.077 29.262 30.300 0.065 0.000 0.851 50 R HN 0.397 nan 8.270 nan 0.000 0.432 51 A N -0.221 122.623 122.820 0.041 0.000 2.084 51 A HA -0.118 4.201 4.320 -0.002 0.000 0.221 51 A C 1.617 179.216 177.584 0.025 0.000 1.161 51 A CA 1.456 53.509 52.037 0.027 0.000 0.653 51 A CB -0.317 18.696 19.000 0.022 0.000 0.802 51 A HN 0.306 nan 8.150 nan 0.000 0.457 52 L N -2.465 118.775 121.223 0.027 0.000 2.616 52 L HA 0.452 4.791 4.340 -0.002 0.000 0.229 52 L C 1.499 178.386 176.870 0.028 0.000 1.110 52 L CA 0.846 55.701 54.840 0.025 0.000 0.884 52 L CB -0.194 41.877 42.059 0.021 0.000 1.115 52 L HN 0.667 nan 8.230 nan 0.000 0.481 53 A N -1.121 121.719 122.820 0.033 0.000 2.872 53 A HA -0.302 4.018 4.320 -0.002 0.000 0.273 53 A C 0.977 178.584 177.584 0.038 0.000 1.442 53 A CA 0.622 52.679 52.037 0.032 0.000 0.801 53 A CB -2.616 16.398 19.000 0.023 0.000 1.031 53 A HN 0.444 nan 8.150 nan 0.000 0.582 54 C N 2.283 121.611 119.300 0.047 0.000 2.681 54 C HA 0.380 4.840 4.460 -0.002 0.000 0.396 54 C C -0.491 174.533 174.990 0.056 0.000 1.363 54 C CA -0.835 58.212 59.018 0.049 0.000 1.366 54 C CB -1.196 26.574 27.740 0.049 0.000 2.251 54 C HN 0.729 nan 8.230 nan 0.000 0.619 55 P HA -0.076 nan 4.420 nan 0.000 0.269 55 P C -2.492 174.831 177.300 0.039 0.000 1.153 55 P CA -0.221 62.900 63.100 0.034 0.000 0.754 55 P CB -0.342 31.375 31.700 0.028 0.000 0.758 56 P HA 0.157 nan 4.420 nan 0.000 0.267 56 P C 1.077 178.389 177.300 0.021 0.000 1.209 56 P CA 1.421 64.536 63.100 0.026 0.000 0.763 56 P CB 0.031 31.737 31.700 0.009 0.000 0.816 57 G N 2.452 111.267 108.800 0.025 0.000 2.232 57 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.226 57 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.226 57 G C 1.263 176.154 174.900 -0.014 0.000 0.996 57 G CA 0.472 45.576 45.100 0.006 0.000 0.626 57 G HN 0.550 nan 8.290 nan 0.000 0.509 58 S N -0.667 115.034 115.700 0.002 0.000 2.406 58 S HA 0.437 4.907 4.470 -0.002 0.000 0.224 58 S C 1.004 175.568 174.600 -0.061 0.000 1.030 58 S CA 0.925 59.117 58.200 -0.014 0.000 0.958 58 S CB 0.324 63.538 63.200 0.023 0.000 0.811 58 S HN 1.019 nan 8.310 nan 0.000 0.489 59 L N 1.892 123.097 121.223 -0.030 0.000 2.298 59 L HA 0.530 4.869 4.340 -0.002 0.000 0.284 59 L C -0.919 175.919 176.870 -0.053 0.000 1.013 59 L CA -0.408 54.377 54.840 -0.093 0.000 0.824 59 L CB 1.674 43.665 42.059 -0.113 0.000 1.221 59 L HN 0.305 nan 8.230 nan 0.000 0.418 60 E N 4.048 124.143 120.200 -0.176 0.000 2.145 60 E HA 0.279 4.628 4.350 -0.002 0.000 0.262 60 E C -0.793 175.788 176.600 -0.031 0.000 0.883 60 E CA -0.670 55.699 56.400 -0.051 0.000 0.748 60 E CB 1.173 30.778 29.700 -0.158 0.000 1.140 60 E HN 0.640 nan 8.360 nan 0.000 0.417 61 T N 2.242 116.792 114.554 -0.007 0.000 2.901 61 T HA 0.389 4.738 4.350 -0.002 0.000 0.301 61 T C -0.149 174.599 174.700 0.080 0.000 1.012 61 T CA -0.673 61.388 62.100 -0.064 0.000 1.135 61 T CB 0.944 69.708 68.868 -0.174 0.000 0.936 61 T HN 0.289 nan 8.240 nan 0.000 0.539 62 L N 1.328 122.591 121.223 0.068 0.000 2.393 62 L HA 0.502 4.841 4.340 -0.002 0.000 0.260 62 L C -0.518 176.388 176.870 0.059 0.000 1.002 62 L CA -0.828 54.072 54.840 0.100 0.000 0.818 62 L CB 2.374 44.520 42.059 0.146 0.000 1.369 62 L HN 0.930 nan 8.230 nan 0.000 0.412 63 Q N 2.209 122.045 119.800 0.059 0.000 2.241 63 Q HA 0.650 4.989 4.340 -0.002 0.000 0.254 63 Q C -1.806 174.220 176.000 0.043 0.000 0.917 63 Q CA -0.593 55.236 55.803 0.043 0.000 0.919 63 Q CB 1.444 30.209 28.738 0.044 0.000 1.237 63 Q HN 0.557 nan 8.270 nan 0.000 0.434 64 L N 4.333 125.576 121.223 0.035 0.000 2.620 64 L HA 0.297 4.636 4.340 -0.002 0.000 0.261 64 L C -1.781 175.109 176.870 0.033 0.000 0.978 64 L CA -0.336 54.527 54.840 0.039 0.000 0.897 64 L CB 1.765 43.850 42.059 0.043 0.000 1.207 64 L HN 0.625 nan 8.230 nan 0.000 0.425 65 D N 2.795 123.215 120.400 0.034 0.000 2.365 65 D HA 0.156 4.795 4.640 -0.002 0.000 0.237 65 D C 1.492 177.812 176.300 0.033 0.000 1.190 65 D CA 0.106 54.125 54.000 0.031 0.000 0.867 65 D CB 1.365 42.182 40.800 0.029 0.000 1.050 65 D HN 0.413 nan 8.370 nan 0.000 0.491 66 V N 3.291 123.225 119.914 0.033 0.000 2.660 66 V HA -0.201 3.919 4.120 -0.002 0.000 0.257 66 V C 1.413 177.526 176.094 0.032 0.000 1.088 66 V CA 1.619 63.940 62.300 0.035 0.000 1.106 66 V CB -0.802 31.039 31.823 0.030 0.000 0.686 66 V HN 0.629 nan 8.190 nan 0.000 0.481 67 R N 0.865 121.383 120.500 0.030 0.000 3.351 67 R HA 0.411 4.750 4.340 -0.002 0.000 0.296 67 R C -0.406 175.908 176.300 0.024 0.000 1.427 67 R CA 0.180 56.297 56.100 0.027 0.000 1.257 67 R CB -0.315 30.002 30.300 0.029 0.000 1.378 67 R HN 0.502 nan 8.270 nan 0.000 0.610 68 D N -0.084 120.331 120.400 0.025 0.000 2.333 68 D HA 0.082 4.721 4.640 -0.002 0.000 0.225 68 D C -0.093 176.219 176.300 0.020 0.000 1.345 68 D CA -0.379 53.634 54.000 0.021 0.000 0.971 68 D CB 1.765 42.578 40.800 0.022 0.000 1.451 68 D HN -0.012 nan 8.370 nan 0.000 0.561 69 S N 2.228 117.937 115.700 0.014 0.000 2.419 69 S HA -0.159 4.310 4.470 -0.002 0.000 0.233 69 S C 1.564 176.165 174.600 0.002 0.000 1.016 69 S CA 1.068 59.273 58.200 0.007 0.000 0.974 69 S CB 0.239 63.439 63.200 0.000 0.000 0.786 69 S HN 0.405 nan 8.310 nan 0.000 0.492 70 K N 1.272 121.675 120.400 0.005 0.000 2.025 70 K HA 0.066 4.385 4.320 -0.002 0.000 0.207 70 K C 2.412 179.016 176.600 0.007 0.000 1.049 70 K CA 1.164 57.452 56.287 0.002 0.000 0.933 70 K CB -0.825 31.679 32.500 0.005 0.000 0.714 70 K HN 0.212 nan 8.250 nan 0.000 0.438 71 S N 0.094 115.804 115.700 0.016 0.000 2.402 71 S HA -0.091 4.378 4.470 -0.002 0.000 0.229 71 S C 1.878 176.497 174.600 0.032 0.000 1.021 71 S CA 1.026 59.240 58.200 0.024 0.000 0.974 71 S CB -0.215 63.001 63.200 0.028 0.000 0.800 71 S HN 0.062 nan 8.310 nan 0.000 0.484 72 V N 1.902 121.835 119.914 0.033 0.000 2.283 72 V HA -0.016 4.103 4.120 -0.002 0.000 0.243 72 V C 2.914 179.024 176.094 0.026 0.000 1.039 72 V CA 1.627 63.959 62.300 0.054 0.000 1.016 72 V CB -1.395 30.467 31.823 0.065 0.000 0.650 72 V HN 0.578 nan 8.190 nan 0.000 0.449 73 A N 0.027 122.834 122.820 -0.022 0.000 1.972 73 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 73 A C 2.371 179.922 177.584 -0.054 0.000 1.169 73 A CA 2.007 54.000 52.037 -0.074 0.000 0.635 73 A CB -0.659 18.296 19.000 -0.074 0.000 0.810 73 A HN 0.564 nan 8.150 nan 0.000 0.446 74 A N -0.112 122.696 122.820 -0.018 0.000 1.898 74 A HA 0.236 4.555 4.320 -0.002 0.000 0.216 74 A C 2.401 179.986 177.584 0.002 0.000 1.181 74 A CA 1.694 53.726 52.037 -0.008 0.000 0.620 74 A CB -0.939 18.064 19.000 0.006 0.000 0.819 74 A HN 1.092 nan 8.150 nan 0.000 0.442 75 A N -0.794 122.040 122.820 0.025 0.000 2.225 75 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 75 A C 2.105 179.715 177.584 0.044 0.000 1.164 75 A CA 1.472 53.535 52.037 0.044 0.000 0.710 75 A CB -0.442 18.601 19.000 0.072 0.000 0.780 75 A HN 0.569 nan 8.150 nan 0.000 0.473 76 R N 0.066 120.575 120.500 0.016 0.000 2.128 76 R HA -0.069 4.270 4.340 -0.002 0.000 0.211 76 R C 1.968 178.223 176.300 -0.075 0.000 1.067 76 R CA 1.254 57.335 56.100 -0.032 0.000 1.010 76 R CB -0.124 30.001 30.300 -0.292 0.000 0.922 76 R HN 0.635 nan 8.270 nan 0.000 0.457 77 E N -0.046 120.114 120.200 -0.067 0.000 2.347 77 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 77 E C 1.248 177.828 176.600 -0.033 0.000 1.008 77 E CA 0.777 57.147 56.400 -0.051 0.000 0.852 77 E CB 0.043 29.720 29.700 -0.038 0.000 0.783 77 E HN 0.082 nan 8.360 nan 0.000 0.505 78 R N 0.798 121.279 120.500 -0.032 0.000 2.319 78 R HA 0.140 4.479 4.340 -0.002 0.000 0.204 78 R C -0.158 176.105 176.300 -0.062 0.000 0.954 78 R CA 0.110 56.204 56.100 -0.010 0.000 1.066 78 R CB 0.284 30.599 30.300 0.025 0.000 0.991 78 R HN 0.123 nan 8.270 nan 0.000 0.486 79 V N 2.948 122.770 119.914 -0.153 0.000 2.223 79 V HA -0.030 4.089 4.120 -0.002 0.000 0.249 79 V C 1.669 177.739 176.094 -0.040 0.000 1.233 79 V CA 0.210 62.336 62.300 -0.291 0.000 1.131 79 V CB 0.222 31.854 31.823 -0.318 0.000 1.298 79 V HN 0.379 nan 8.190 nan 0.000 0.498 80 T N 1.024 115.629 114.554 0.085 0.000 2.714 80 T HA -0.314 4.035 4.350 -0.002 0.000 0.268 80 T C 1.496 176.254 174.700 0.097 0.000 1.036 80 T CA 1.842 64.006 62.100 0.106 0.000 1.148 80 T CB -0.166 68.789 68.868 0.145 0.000 0.856 80 T HN 0.550 nan 8.240 nan 0.000 0.462 81 E N 1.361 121.641 120.200 0.134 0.000 2.204 81 E HA 0.182 4.531 4.350 -0.002 0.000 0.195 81 E C 1.752 178.391 176.600 0.066 0.000 0.990 81 E CA 0.985 57.450 56.400 0.109 0.000 0.821 81 E CB -0.829 28.959 29.700 0.147 0.000 0.750 81 E HN 0.762 nan 8.360 nan 0.000 0.477 82 G N 0.525 109.352 108.800 0.045 0.000 2.143 82 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.248 82 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.248 82 G C 0.177 175.098 174.900 0.036 0.000 0.991 82 G CA 0.451 45.567 45.100 0.027 0.000 0.689 82 G HN 0.289 nan 8.290 nan 0.000 0.522 83 R N -1.332 119.200 120.500 0.053 0.000 2.634 83 R HA 0.551 4.890 4.340 -0.002 0.000 0.263 83 R C -1.739 174.616 176.300 0.092 0.000 1.060 83 R CA -0.566 55.577 56.100 0.071 0.000 0.898 83 R CB 1.513 31.850 30.300 0.063 0.000 1.253 83 R HN 0.334 nan 8.270 nan 0.000 0.461 84 V N 3.270 123.252 119.914 0.113 0.000 2.531 84 V HA 0.262 4.381 4.120 -0.002 0.000 0.301 84 V C -0.596 175.548 176.094 0.084 0.000 1.034 84 V CA -0.469 61.890 62.300 0.098 0.000 0.865 84 V CB 1.865 33.739 31.823 0.085 0.000 0.995 84 V HN 0.887 nan 8.190 nan 0.000 0.424 85 D N 2.358 122.807 120.400 0.082 0.000 2.323 85 D HA 0.131 4.770 4.640 -0.002 0.000 0.218 85 D C 0.171 176.511 176.300 0.067 0.000 0.973 85 D CA 0.773 54.819 54.000 0.077 0.000 0.890 85 D CB 0.499 41.354 40.800 0.090 0.000 1.011 85 D HN 0.353 nan 8.370 nan 0.000 0.499 86 V N 1.710 121.662 119.914 0.064 0.000 2.487 86 V HA 0.382 4.501 4.120 -0.002 0.000 0.298 86 V C -0.664 175.417 176.094 -0.022 0.000 1.028 86 V CA -0.822 61.502 62.300 0.039 0.000 0.860 86 V CB 2.440 34.302 31.823 0.066 0.000 0.991 86 V HN 0.074 nan 8.190 nan 0.000 0.427 87 L N 4.805 125.992 121.223 -0.060 0.000 2.346 87 L HA 0.775 5.114 4.340 -0.002 0.000 0.274 87 L C -1.169 175.661 176.870 -0.066 0.000 1.007 87 L CA -0.696 54.051 54.840 -0.155 0.000 0.818 87 L CB 2.241 44.148 42.059 -0.254 0.000 1.284 87 L HN 0.461 nan 8.230 nan 0.000 0.424 88 V N 2.728 122.606 119.914 -0.059 0.000 2.419 88 V HA 0.196 4.315 4.120 -0.002 0.000 0.287 88 V C -0.458 175.642 176.094 0.010 0.000 1.017 88 V CA -0.704 61.623 62.300 0.045 0.000 0.844 88 V CB 1.366 33.259 31.823 0.116 0.000 1.011 88 V HN 0.789 nan 8.190 nan 0.000 0.429 89 C N 4.187 123.501 119.300 0.022 0.000 2.442 89 C HA 0.257 4.716 4.460 -0.002 0.000 0.362 89 C C 1.562 176.577 174.990 0.041 0.000 1.242 89 C CA -0.005 59.018 59.018 0.009 0.000 1.741 89 C CB -1.047 26.694 27.740 0.002 0.000 2.378 89 C HN 1.027 nan 8.230 nan 0.000 0.549 90 N N 1.629 120.337 118.700 0.013 0.000 2.380 90 N HA 0.171 4.910 4.740 -0.002 0.000 0.227 90 N C 0.846 176.347 175.510 -0.015 0.000 1.139 90 N CA 0.267 53.320 53.050 0.005 0.000 0.843 90 N CB 0.036 38.497 38.487 -0.043 0.000 1.327 90 N HN 0.724 nan 8.380 nan 0.000 0.470 91 A N -0.103 122.709 122.820 -0.012 0.000 2.583 91 A HA 0.484 4.803 4.320 -0.002 0.000 0.231 91 A C 0.634 178.216 177.584 -0.003 0.000 1.065 91 A CA 0.892 52.927 52.037 -0.003 0.000 0.760 91 A CB -0.522 18.483 19.000 0.008 0.000 1.001 91 A HN 0.493 nan 8.150 nan 0.000 0.509 92 G N -0.630 108.176 108.800 0.010 0.000 2.442 92 G HA2 0.540 4.499 3.960 -0.002 0.000 0.296 92 G HA3 0.540 4.499 3.960 -0.002 0.000 0.296 92 G C -1.859 173.091 174.900 0.083 0.000 1.564 92 G CA -0.719 44.393 45.100 0.019 0.000 0.828 92 G HN 0.721 nan 8.290 nan 0.000 0.571 93 L N 0.407 121.728 121.223 0.164 0.000 2.341 93 L HA 0.900 5.239 4.340 -0.002 0.000 0.267 93 L C 0.966 178.114 176.870 0.464 0.000 1.009 93 L CA -0.246 54.758 54.840 0.273 0.000 0.819 93 L CB 1.936 44.108 42.059 0.190 0.000 1.323 93 L HN 0.951 nan 8.230 nan 0.000 0.425 94 G N 1.048 110.182 108.800 0.556 0.000 2.552 94 G HA2 0.718 4.677 3.960 -0.002 0.000 0.324 94 G HA3 0.718 4.677 3.960 -0.002 0.000 0.324 94 G C -1.961 173.057 174.900 0.196 0.000 1.217 94 G CA -0.364 45.008 45.100 0.453 0.000 0.989 94 G HN 0.472 nan 8.290 nan 0.000 0.490 95 L N -0.554 120.730 121.223 0.102 0.000 2.705 95 L HA 0.649 4.988 4.340 -0.002 0.000 0.260 95 L C -1.731 175.167 176.870 0.047 0.000 0.921 95 L CA -0.575 54.314 54.840 0.081 0.000 0.948 95 L CB 1.547 43.680 42.059 0.124 0.000 1.427 95 L HN 0.589 nan 8.230 nan 0.000 0.432 96 L N 3.836 125.074 121.223 0.025 0.000 2.350 96 L HA 1.084 5.423 4.340 -0.002 0.000 0.260 96 L C 0.087 176.921 176.870 -0.061 0.000 1.015 96 L CA 0.818 55.670 54.840 0.019 0.000 0.821 96 L CB 2.174 44.282 42.059 0.082 0.000 1.370 96 L HN 0.988 nan 8.230 nan 0.000 0.416 97 G N 2.101 110.727 108.800 -0.290 0.000 2.371 97 G HA2 0.012 3.971 3.960 -0.002 0.000 0.663 97 G HA3 0.012 3.971 3.960 -0.002 0.000 0.663 97 G C -3.237 171.585 174.900 -0.129 0.000 1.311 97 G CA -1.013 43.702 45.100 -0.642 0.000 0.985 97 G HN 0.462 nan 8.290 nan 0.000 0.566 98 P HA 0.293 nan 4.420 nan 0.000 0.267 98 P C 1.283 178.592 177.300 0.014 0.000 1.205 98 P CA -0.475 62.691 63.100 0.110 0.000 0.765 98 P CB 1.011 32.806 31.700 0.159 0.000 0.828 99 L N 4.923 126.124 121.223 -0.037 0.000 1.990 99 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 99 L C 2.032 178.901 176.870 -0.002 0.000 1.072 99 L CA 1.986 56.807 54.840 -0.031 0.000 0.755 99 L CB -1.007 41.019 42.059 -0.056 0.000 0.889 99 L HN 0.454 nan 8.230 nan 0.000 0.432 100 E N -0.417 119.786 120.200 0.006 0.000 2.463 100 E HA -0.164 4.185 4.350 -0.002 0.000 0.201 100 E C 1.675 178.297 176.600 0.037 0.000 1.045 100 E CA 1.058 57.470 56.400 0.019 0.000 0.872 100 E CB -0.382 29.330 29.700 0.020 0.000 0.797 100 E HN 0.603 nan 8.360 nan 0.000 0.538 101 A N 0.699 123.547 122.820 0.047 0.000 2.081 101 A HA 0.156 4.475 4.320 -0.002 0.000 0.214 101 A C 1.195 178.812 177.584 0.054 0.000 1.158 101 A CA -0.044 52.032 52.037 0.065 0.000 0.724 101 A CB 0.033 19.090 19.000 0.095 0.000 0.826 101 A HN 0.097 nan 8.150 nan 0.000 0.463 102 L N -1.023 120.223 121.223 0.038 0.000 2.505 102 L HA 0.548 4.887 4.340 -0.002 0.000 0.226 102 L C 0.994 177.885 176.870 0.035 0.000 1.211 102 L CA 0.339 55.201 54.840 0.038 0.000 0.828 102 L CB -0.514 41.564 42.059 0.032 0.000 1.331 102 L HN 0.222 nan 8.230 nan 0.000 0.513 103 G N -1.221 107.600 108.800 0.035 0.000 2.569 103 G HA2 0.499 4.458 3.960 -0.002 0.000 0.300 103 G HA3 0.499 4.458 3.960 -0.002 0.000 0.300 103 G C 0.199 175.115 174.900 0.028 0.000 1.269 103 G CA -0.257 44.861 45.100 0.030 0.000 0.959 103 G HN 0.562 nan 8.290 nan 0.000 0.478 104 E N 0.093 120.307 120.200 0.023 0.000 2.038 104 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 104 E C 1.698 178.313 176.600 0.025 0.000 1.000 104 E CA 1.855 58.267 56.400 0.021 0.000 0.803 104 E CB 0.055 29.765 29.700 0.017 0.000 0.750 104 E HN 0.536 nan 8.360 nan 0.000 0.448 105 D N -0.084 120.332 120.400 0.026 0.000 2.092 105 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 105 D C 1.835 178.156 176.300 0.035 0.000 0.994 105 D CA 1.679 55.696 54.000 0.028 0.000 0.828 105 D CB -0.471 40.345 40.800 0.027 0.000 0.963 105 D HN 0.228 nan 8.370 nan 0.000 0.450 106 A N 0.285 123.128 122.820 0.038 0.000 1.873 106 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 106 A C 2.520 180.135 177.584 0.051 0.000 1.193 106 A CA 1.821 53.886 52.037 0.046 0.000 0.629 106 A CB -1.003 18.026 19.000 0.047 0.000 0.826 106 A HN 0.163 nan 8.150 nan 0.000 0.447 107 V N -0.221 119.719 119.914 0.044 0.000 2.287 107 V HA -0.277 3.843 4.120 -0.002 0.000 0.248 107 V C 3.076 179.195 176.094 0.042 0.000 1.053 107 V CA 2.111 64.437 62.300 0.044 0.000 1.027 107 V CB -1.303 30.538 31.823 0.031 0.000 0.646 107 V HN 0.659 nan 8.190 nan 0.000 0.447 108 A N -0.581 122.260 122.820 0.035 0.000 1.883 108 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 108 A C 2.483 180.090 177.584 0.037 0.000 1.186 108 A CA 2.346 54.401 52.037 0.031 0.000 0.624 108 A CB -0.806 18.210 19.000 0.026 0.000 0.822 108 A HN 0.507 nan 8.150 nan 0.000 0.444 109 S N -0.402 115.324 115.700 0.043 0.000 2.365 109 S HA -0.187 4.282 4.470 -0.002 0.000 0.221 109 S C 1.949 176.585 174.600 0.061 0.000 1.037 109 S CA 1.637 59.867 58.200 0.050 0.000 1.060 109 S CB -0.761 62.472 63.200 0.054 0.000 0.974 109 S HN 0.360 nan 8.310 nan 0.000 0.427 110 V N 1.943 121.903 119.914 0.077 0.000 2.250 110 V HA -0.245 3.874 4.120 -0.002 0.000 0.253 110 V C 2.178 178.313 176.094 0.069 0.000 1.065 110 V CA 1.985 64.343 62.300 0.098 0.000 1.039 110 V CB -0.779 31.122 31.823 0.129 0.000 0.647 110 V HN 0.383 nan 8.190 nan 0.000 0.446 111 L N -0.542 120.711 121.223 0.050 0.000 2.291 111 L HA -0.096 4.244 4.340 -0.002 0.000 0.214 111 L C 2.205 179.091 176.870 0.027 0.000 1.120 111 L CA 1.253 56.111 54.840 0.031 0.000 0.799 111 L CB -0.536 41.537 42.059 0.023 0.000 0.925 111 L HN 0.309 nan 8.230 nan 0.000 0.446 112 D N -0.385 120.034 120.400 0.032 0.000 2.084 112 D HA -0.120 4.519 4.640 -0.002 0.000 0.196 112 D C 2.227 178.545 176.300 0.029 0.000 0.985 112 D CA 1.161 55.178 54.000 0.028 0.000 0.826 112 D CB 0.186 41.004 40.800 0.030 0.000 0.978 112 D HN 0.017 nan 8.370 nan 0.000 0.456 113 V N 1.066 121.003 119.914 0.038 0.000 2.346 113 V HA -0.159 3.960 4.120 -0.002 0.000 0.244 113 V C 1.872 177.984 176.094 0.031 0.000 1.037 113 V CA 1.513 63.836 62.300 0.039 0.000 1.029 113 V CB -0.512 31.343 31.823 0.053 0.000 0.663 113 V HN 0.140 nan 8.190 nan 0.000 0.454 114 N N 0.036 118.755 118.700 0.032 0.000 2.270 114 N HA -0.079 4.660 4.740 -0.002 0.000 0.181 114 N C 1.401 176.909 175.510 -0.004 0.000 1.016 114 N CA 1.355 54.411 53.050 0.011 0.000 0.870 114 N CB -0.123 38.367 38.487 0.004 0.000 0.979 114 N HN 0.431 nan 8.380 nan 0.000 0.431 115 V N -0.863 119.052 119.914 0.002 0.000 2.870 115 V HA 0.078 4.197 4.120 -0.002 0.000 0.232 115 V C 2.206 178.302 176.094 0.004 0.000 1.161 115 V CA 0.274 62.572 62.300 -0.003 0.000 1.204 115 V CB -0.629 31.192 31.823 -0.003 0.000 1.003 115 V HN -0.076 nan 8.190 nan 0.000 0.499 116 V N 1.967 121.887 119.914 0.009 0.000 2.287 116 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 116 V C 2.746 178.849 176.094 0.015 0.000 1.053 116 V CA 2.547 64.854 62.300 0.011 0.000 1.027 116 V CB -1.754 30.077 31.823 0.013 0.000 0.646 116 V HN 0.604 nan 8.190 nan 0.000 0.447 117 G N -0.154 108.658 108.800 0.019 0.000 2.469 117 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.219 117 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.219 117 G C 1.644 176.560 174.900 0.026 0.000 1.150 117 G CA 1.669 46.785 45.100 0.025 0.000 0.763 117 G HN 0.491 nan 8.290 nan 0.000 0.561 118 T N 0.609 115.173 114.554 0.016 0.000 2.881 118 T HA -0.078 4.271 4.350 -0.002 0.000 0.270 118 T C 2.475 177.187 174.700 0.020 0.000 1.068 118 T CA 1.063 63.171 62.100 0.013 0.000 1.131 118 T CB -0.110 68.757 68.868 -0.001 0.000 0.871 118 T HN 0.095 nan 8.240 nan 0.000 0.479 119 V N 1.398 121.322 119.914 0.016 0.000 2.283 119 V HA -0.135 3.984 4.120 -0.002 0.000 0.243 119 V C 2.622 178.733 176.094 0.028 0.000 1.039 119 V CA 1.511 63.820 62.300 0.015 0.000 1.016 119 V CB -0.473 31.354 31.823 0.006 0.000 0.650 119 V HN 0.381 nan 8.190 nan 0.000 0.449 120 R N -0.718 119.802 120.500 0.033 0.000 2.096 120 R HA -0.192 4.148 4.340 -0.002 0.000 0.240 120 R C 2.331 178.685 176.300 0.089 0.000 1.139 120 R CA 1.626 57.752 56.100 0.043 0.000 0.952 120 R CB -0.441 29.883 30.300 0.040 0.000 0.854 120 R HN 0.344 nan 8.270 nan 0.000 0.436 121 M N 0.577 120.244 119.600 0.111 0.000 2.080 121 M HA -0.148 4.331 4.480 -0.002 0.000 0.260 121 M C 2.341 178.791 176.300 0.250 0.000 1.068 121 M CA 1.607 57.026 55.300 0.198 0.000 1.109 121 M CB -0.912 31.739 32.600 0.086 0.000 1.342 121 M HN 0.185 nan 8.290 nan 0.000 0.405 122 L N -0.510 120.788 121.223 0.124 0.000 1.976 122 L HA -0.263 4.076 4.340 -0.002 0.000 0.209 122 L C 2.558 179.479 176.870 0.085 0.000 1.071 122 L CA 1.396 56.295 54.840 0.098 0.000 0.746 122 L CB -0.822 41.258 42.059 0.035 0.000 0.890 122 L HN 0.373 nan 8.230 nan 0.000 0.432 123 Q N -0.355 119.470 119.800 0.042 0.000 2.173 123 Q HA -0.256 4.084 4.340 -0.002 0.000 0.208 123 Q C 2.190 178.172 176.000 -0.030 0.000 0.989 123 Q CA 1.906 57.710 55.803 0.002 0.000 0.872 123 Q CB -0.273 28.461 28.738 -0.007 0.000 0.909 123 Q HN 0.584 nan 8.270 nan 0.000 0.420 124 A N -0.945 121.852 122.820 -0.039 0.000 2.072 124 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 124 A C 1.355 178.673 177.584 -0.444 0.000 1.156 124 A CA 0.635 52.523 52.037 -0.248 0.000 0.701 124 A CB -0.025 18.767 19.000 -0.348 0.000 0.816 124 A HN 0.292 nan 8.150 nan 0.000 0.458 125 F N -2.033 117.903 119.950 -0.024 0.000 2.553 125 F HA 0.212 4.738 4.527 -0.002 0.000 0.282 125 F C 1.734 177.521 175.800 -0.021 0.000 1.089 125 F CA -0.026 57.961 58.000 -0.022 0.000 1.411 125 F CB -0.234 38.755 39.000 -0.019 0.000 1.125 125 F HN 0.075 nan 8.300 nan 0.000 0.610 126 L N 1.145 122.453 121.223 0.142 0.000 2.043 126 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 126 L C -0.711 176.169 176.870 0.017 0.000 1.075 126 L CA 2.288 57.159 54.840 0.053 0.000 0.752 126 L CB -1.742 40.318 42.059 0.001 0.000 0.891 126 L HN -0.067 nan 8.230 nan 0.000 0.432 127 P HA -0.178 nan 4.420 nan 0.000 0.214 127 P C 1.033 178.343 177.300 0.016 0.000 1.169 127 P CA 1.859 64.954 63.100 -0.009 0.000 0.908 127 P CB -0.096 31.584 31.700 -0.032 0.000 0.791 128 D N -1.371 119.034 120.400 0.008 0.000 2.178 128 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 128 D C 1.848 178.178 176.300 0.050 0.000 0.980 128 D CA 1.181 55.194 54.000 0.022 0.000 0.842 128 D CB -0.627 40.174 40.800 0.001 0.000 0.948 128 D HN 0.276 nan 8.370 nan 0.000 0.472 129 M N 0.193 119.832 119.600 0.066 0.000 2.394 129 M HA -0.063 4.416 4.480 -0.002 0.000 0.264 129 M C 1.874 178.218 176.300 0.074 0.000 1.073 129 M CA 1.016 56.356 55.300 0.066 0.000 1.111 129 M CB 0.009 32.649 32.600 0.066 0.000 1.401 129 M HN -0.079 nan 8.290 nan 0.000 0.448 130 K N 0.571 121.026 120.400 0.091 0.000 2.044 130 K HA -0.096 4.224 4.320 -0.002 0.000 0.204 130 K C 1.976 178.686 176.600 0.183 0.000 1.049 130 K CA 1.204 57.607 56.287 0.193 0.000 0.945 130 K CB -0.132 32.476 32.500 0.181 0.000 0.724 130 K HN 0.286 nan 8.250 nan 0.000 0.440 131 R N 1.381 121.947 120.500 0.110 0.000 2.115 131 R HA -0.090 4.249 4.340 -0.002 0.000 0.230 131 R C 2.121 178.448 176.300 0.044 0.000 1.111 131 R CA 1.473 57.615 56.100 0.070 0.000 0.976 131 R CB -0.339 29.988 30.300 0.045 0.000 0.870 131 R HN 0.030 nan 8.270 nan 0.000 0.445 132 R N 0.125 120.653 120.500 0.047 0.000 2.075 132 R HA -0.015 4.324 4.340 -0.002 0.000 0.232 132 R C 0.955 177.269 176.300 0.023 0.000 1.126 132 R CA 1.766 57.885 56.100 0.031 0.000 0.963 132 R CB -0.309 30.011 30.300 0.033 0.000 0.858 132 R HN 0.533 nan 8.270 nan 0.000 0.435 133 G N -0.270 108.554 108.800 0.040 0.000 2.157 133 G HA2 -0.268 3.692 3.960 -0.002 0.000 0.239 133 G HA3 -0.268 3.692 3.960 -0.002 0.000 0.239 133 G C -0.177 174.717 174.900 -0.010 0.000 0.982 133 G CA 0.403 45.516 45.100 0.021 0.000 0.650 133 G HN 0.677 nan 8.290 nan 0.000 0.527 134 S N -1.242 114.453 115.700 -0.009 0.000 2.546 134 S HA 0.996 5.465 4.470 -0.002 0.000 0.274 134 S C -0.210 174.378 174.600 -0.021 0.000 1.121 134 S CA 0.201 58.377 58.200 -0.039 0.000 0.887 134 S CB 2.710 65.901 63.200 -0.015 0.000 1.094 134 S HN 2.212 nan 8.310 nan 0.000 0.474 135 G N 1.189 109.962 108.800 -0.045 0.000 2.358 135 G HA2 0.513 4.472 3.960 -0.002 0.000 0.301 135 G HA3 0.513 4.472 3.960 -0.002 0.000 0.301 135 G C -2.069 172.837 174.900 0.009 0.000 1.539 135 G CA -1.042 44.059 45.100 0.001 0.000 0.893 135 G HN 0.772 nan 8.290 nan 0.000 0.636 136 R N -0.726 119.804 120.500 0.049 0.000 2.651 136 R HA 0.738 5.077 4.340 -0.002 0.000 0.278 136 R C -1.176 175.151 176.300 0.045 0.000 1.010 136 R CA -0.806 55.342 56.100 0.081 0.000 0.896 136 R CB 2.856 33.214 30.300 0.096 0.000 1.211 136 R HN 0.461 nan 8.270 nan 0.000 0.456 137 V N 3.962 123.899 119.914 0.038 0.000 2.789 137 V HA 0.577 4.696 4.120 -0.002 0.000 0.311 137 V C -0.781 175.304 176.094 -0.015 0.000 1.073 137 V CA -0.820 61.483 62.300 0.005 0.000 0.921 137 V CB 2.346 34.171 31.823 0.003 0.000 1.009 137 V HN 0.523 nan 8.190 nan 0.000 0.426 138 L N 3.893 125.102 121.223 -0.024 0.000 2.408 138 L HA 0.760 5.099 4.340 -0.002 0.000 0.268 138 L C -1.189 175.669 176.870 -0.021 0.000 0.986 138 L CA -0.853 53.933 54.840 -0.090 0.000 0.820 138 L CB 2.353 44.303 42.059 -0.182 0.000 1.303 138 L HN 0.382 nan 8.230 nan 0.000 0.411 139 V N 0.140 120.014 119.914 -0.067 0.000 2.540 139 V HA 0.310 4.429 4.120 -0.002 0.000 0.302 139 V C 0.195 176.305 176.094 0.026 0.000 1.035 139 V CA -0.682 61.619 62.300 0.001 0.000 0.873 139 V CB 1.722 33.526 31.823 -0.032 0.000 0.992 139 V HN 0.736 nan 8.190 nan 0.000 0.428 140 T N 4.611 119.253 114.554 0.146 0.000 2.771 140 T HA 0.281 4.630 4.350 -0.002 0.000 0.277 140 T C 0.928 175.669 174.700 0.067 0.000 0.919 140 T CA 0.552 62.769 62.100 0.196 0.000 1.163 140 T CB 0.289 69.261 68.868 0.173 0.000 0.876 140 T HN 0.994 nan 8.240 nan 0.000 0.545 141 G N 2.129 110.955 108.800 0.043 0.000 2.525 141 G HA2 0.502 4.461 3.960 -0.002 0.000 0.276 141 G HA3 0.502 4.461 3.960 -0.002 0.000 0.276 141 G C -0.186 174.748 174.900 0.057 0.000 1.388 141 G CA -0.460 44.646 45.100 0.010 0.000 1.050 141 G HN 0.772 nan 8.290 nan 0.000 0.520 142 S N -3.309 112.417 115.700 0.044 0.000 2.597 142 S HA 0.210 4.680 4.470 -0.002 0.000 0.274 142 S C 0.831 175.413 174.600 -0.030 0.000 1.132 142 S CA -0.020 58.231 58.200 0.085 0.000 0.835 142 S CB 1.012 64.265 63.200 0.088 0.000 1.092 142 S HN 0.711 nan 8.310 nan 0.000 0.457 143 V N 2.765 122.645 119.914 -0.057 0.000 2.358 143 V HA 0.069 4.188 4.120 -0.002 0.000 0.246 143 V C 2.658 178.679 176.094 -0.121 0.000 1.047 143 V CA 2.201 64.277 62.300 -0.374 0.000 1.035 143 V CB -1.288 30.387 31.823 -0.246 0.000 0.658 143 V HN 1.025 nan 8.190 nan 0.000 0.452 144 G N -0.008 108.852 108.800 0.099 0.000 2.653 144 G HA2 0.022 3.981 3.960 -0.002 0.000 0.212 144 G HA3 0.022 3.981 3.960 -0.002 0.000 0.212 144 G C 1.253 176.265 174.900 0.188 0.000 1.138 144 G CA 0.790 46.020 45.100 0.217 0.000 0.782 144 G HN 0.642 nan 8.290 nan 0.000 0.535 145 G N -0.207 108.529 108.800 -0.106 0.000 2.939 145 G HA2 0.269 4.228 3.960 -0.002 0.000 0.216 145 G HA3 0.269 4.228 3.960 -0.002 0.000 0.216 145 G C 1.312 175.577 174.900 -1.057 0.000 1.125 145 G CA 0.070 44.913 45.100 -0.427 0.000 0.766 145 G HN 0.387 nan 8.290 nan 0.000 0.541 146 L N -0.186 120.667 121.223 -0.617 0.000 2.642 146 L HA 0.531 4.870 4.340 -0.002 0.000 0.233 146 L C 0.871 177.574 176.870 -0.278 0.000 1.077 146 L CA 0.117 54.644 54.840 -0.523 0.000 0.879 146 L CB -0.001 41.870 42.059 -0.314 0.000 1.151 146 L HN 0.210 nan 8.230 nan 0.000 0.495 147 M N -1.564 118.043 119.600 0.010 0.000 2.622 147 M HA 0.752 5.231 4.480 -0.002 0.000 0.276 147 M C -0.679 175.835 176.300 0.357 0.000 1.265 147 M CA -0.712 54.677 55.300 0.148 0.000 0.850 147 M CB 1.691 34.336 32.600 0.075 0.000 1.720 147 M HN -0.137 nan 8.290 nan 0.000 0.465 148 G N 2.003 110.959 108.800 0.260 0.000 2.332 148 G HA2 0.676 4.635 3.960 -0.002 0.000 0.310 148 G HA3 0.676 4.635 3.960 -0.002 0.000 0.310 148 G C -1.174 173.870 174.900 0.241 0.000 1.123 148 G CA -0.777 44.439 45.100 0.193 0.000 0.873 148 G HN 0.657 nan 8.290 nan 0.000 0.460 149 L N 3.047 124.359 121.223 0.148 0.000 2.365 149 L HA 0.378 4.717 4.340 -0.002 0.000 0.273 149 L C -2.315 174.540 176.870 -0.024 0.000 1.000 149 L CA -2.187 52.713 54.840 0.100 0.000 0.819 149 L CB 2.668 44.823 42.059 0.160 0.000 1.284 149 L HN 0.296 nan 8.230 nan 0.000 0.418 150 P HA 0.040 nan 4.420 nan 0.000 0.266 150 P C -0.165 176.952 177.300 -0.305 0.000 1.193 150 P CA 0.126 63.094 63.100 -0.221 0.000 0.770 150 P CB 0.099 31.762 31.700 -0.062 0.000 0.836 151 F N -0.631 119.135 119.950 -0.307 0.000 3.079 151 F HA -0.250 4.276 4.527 -0.001 0.000 0.285 151 F C 0.881 176.529 175.800 -0.254 0.000 0.819 151 F CA 0.802 58.594 58.000 -0.347 0.000 1.067 151 F CB -2.053 36.639 39.000 -0.513 0.000 1.263 151 F HN 0.434 nan 8.300 nan 0.000 0.458 152 N N -0.028 118.647 118.700 -0.041 0.000 2.433 152 N HA 0.041 4.780 4.740 -0.002 0.000 0.270 152 N C 0.868 176.431 175.510 0.089 0.000 1.354 152 N CA 0.098 53.193 53.050 0.074 0.000 0.889 152 N CB 0.291 38.859 38.487 0.136 0.000 1.285 152 N HN 0.248 nan 8.380 nan 0.000 0.503 153 D N 0.730 121.132 120.400 0.002 0.000 2.137 153 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 153 D C 1.993 178.302 176.300 0.016 0.000 0.993 153 D CA 1.322 55.305 54.000 -0.028 0.000 0.846 153 D CB -0.261 40.502 40.800 -0.061 0.000 0.990 153 D HN -0.021 nan 8.370 nan 0.000 0.448 154 V N 0.384 120.325 119.914 0.044 0.000 2.469 154 V HA -0.261 3.858 4.120 -0.002 0.000 0.251 154 V C 2.232 178.405 176.094 0.132 0.000 1.064 154 V CA 1.546 63.886 62.300 0.067 0.000 1.066 154 V CB -0.756 31.109 31.823 0.071 0.000 0.667 154 V HN 0.230 nan 8.190 nan 0.000 0.461 155 Y N -0.095 120.240 120.300 0.060 0.000 2.206 155 Y HA -0.166 4.383 4.550 -0.002 0.000 0.292 155 Y C 2.526 178.488 175.900 0.104 0.000 1.123 155 Y CA 1.659 59.819 58.100 0.100 0.000 1.142 155 Y CB -0.560 37.992 38.460 0.155 0.000 1.006 155 Y HN 0.180 nan 8.280 nan 0.000 0.518 156 C N 0.903 120.308 119.300 0.175 0.000 2.419 156 C HA -0.066 4.393 4.460 -0.002 0.000 0.283 156 C C 2.952 177.972 174.990 0.050 0.000 1.373 156 C CA 1.035 60.115 59.018 0.103 0.000 1.781 156 C CB -1.835 25.969 27.740 0.107 0.000 1.886 156 C HN 0.745 nan 8.230 nan 0.000 0.520 157 A N 1.107 123.918 122.820 -0.015 0.000 1.872 157 A HA -0.112 4.207 4.320 -0.002 0.000 0.214 157 A C 2.322 179.909 177.584 0.005 0.000 1.187 157 A CA 2.016 54.037 52.037 -0.027 0.000 0.614 157 A CB -0.963 18.018 19.000 -0.033 0.000 0.826 157 A HN 0.646 nan 8.150 nan 0.000 0.442 158 S N -0.424 115.253 115.700 -0.039 0.000 2.399 158 S HA -0.158 4.312 4.470 -0.002 0.000 0.231 158 S C 1.767 176.298 174.600 -0.114 0.000 1.022 158 S CA 1.742 59.903 58.200 -0.065 0.000 0.983 158 S CB -0.230 62.930 63.200 -0.066 0.000 0.803 158 S HN 0.332 nan 8.310 nan 0.000 0.480 159 K N 0.205 120.484 120.400 -0.203 0.000 2.305 159 K HA 0.390 4.709 4.320 -0.002 0.000 0.199 159 K C 1.362 177.920 176.600 -0.071 0.000 1.047 159 K CA 0.390 56.551 56.287 -0.210 0.000 0.976 159 K CB -0.620 31.640 32.500 -0.399 0.000 0.765 159 K HN 0.432 nan 8.250 nan 0.000 0.474 160 F N 0.526 120.386 119.950 -0.150 0.000 2.234 160 F HA -0.001 4.525 4.527 -0.002 0.000 0.296 160 F C 2.057 177.805 175.800 -0.087 0.000 1.089 160 F CA 0.856 58.793 58.000 -0.105 0.000 1.343 160 F CB -0.458 38.490 39.000 -0.087 0.000 1.040 160 F HN -0.014 nan 8.300 nan 0.000 0.498 161 A N -0.060 122.811 122.820 0.085 0.000 1.865 161 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 161 A C 2.077 179.649 177.584 -0.020 0.000 1.191 161 A CA 1.620 53.672 52.037 0.025 0.000 0.623 161 A CB -1.118 17.887 19.000 0.008 0.000 0.826 161 A HN 0.253 nan 8.150 nan 0.000 0.444 162 L N 0.153 121.348 121.223 -0.046 0.000 2.129 162 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 162 L C 2.442 179.263 176.870 -0.081 0.000 1.087 162 L CA 1.819 56.621 54.840 -0.063 0.000 0.757 162 L CB -0.761 41.251 42.059 -0.078 0.000 0.896 162 L HN 0.391 nan 8.230 nan 0.000 0.434 163 E N -0.719 119.413 120.200 -0.112 0.000 2.110 163 E HA -0.129 4.221 4.350 -0.002 0.000 0.193 163 E C 2.196 178.740 176.600 -0.092 0.000 0.988 163 E CA 1.184 57.500 56.400 -0.139 0.000 0.804 163 E CB -0.445 29.114 29.700 -0.235 0.000 0.745 163 E HN 0.541 nan 8.360 nan 0.000 0.458 164 G N 1.441 110.206 108.800 -0.059 0.000 2.404 164 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.214 164 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.214 164 G C 1.623 176.501 174.900 -0.036 0.000 1.189 164 G CA 0.612 45.690 45.100 -0.036 0.000 0.789 164 G HN 0.247 nan 8.290 nan 0.000 0.533 165 L N 0.683 121.885 121.223 -0.034 0.000 2.079 165 L HA -0.062 4.277 4.340 -0.002 0.000 0.210 165 L C 2.649 179.496 176.870 -0.039 0.000 1.081 165 L CA 1.636 56.456 54.840 -0.032 0.000 0.752 165 L CB -0.735 41.308 42.059 -0.028 0.000 0.896 165 L HN 0.270 nan 8.230 nan 0.000 0.433 166 C N -0.736 118.535 119.300 -0.049 0.000 2.500 166 C HA -0.078 4.381 4.460 -0.002 0.000 0.279 166 C C 2.659 177.617 174.990 -0.053 0.000 1.288 166 C CA 0.748 59.734 59.018 -0.053 0.000 1.710 166 C CB -0.670 27.030 27.740 -0.066 0.000 2.052 166 C HN 0.656 nan 8.230 nan 0.000 0.488 167 E N 1.173 121.338 120.200 -0.059 0.000 2.110 167 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 167 E C 2.072 178.647 176.600 -0.040 0.000 0.988 167 E CA 1.503 57.870 56.400 -0.055 0.000 0.804 167 E CB 0.039 29.703 29.700 -0.060 0.000 0.745 167 E HN 0.583 nan 8.360 nan 0.000 0.458 168 S N 0.554 116.232 115.700 -0.037 0.000 2.368 168 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 168 S C 1.933 176.511 174.600 -0.035 0.000 1.029 168 S CA 0.672 58.853 58.200 -0.031 0.000 0.988 168 S CB -0.175 63.008 63.200 -0.028 0.000 0.838 168 S HN 0.221 nan 8.310 nan 0.000 0.462 169 L N 1.294 122.491 121.223 -0.043 0.000 2.093 169 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 169 L C 2.676 179.518 176.870 -0.047 0.000 1.085 169 L CA 1.163 55.969 54.840 -0.056 0.000 0.755 169 L CB -0.590 41.435 42.059 -0.055 0.000 0.904 169 L HN 0.332 nan 8.230 nan 0.000 0.435 170 A N -0.720 122.082 122.820 -0.031 0.000 1.948 170 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 170 A C 2.266 179.853 177.584 0.005 0.000 1.177 170 A CA 2.077 54.107 52.037 -0.011 0.000 0.636 170 A CB -0.908 18.078 19.000 -0.024 0.000 0.815 170 A HN 0.234 nan 8.150 nan 0.000 0.449 171 V N -0.305 119.607 119.914 -0.004 0.000 2.223 171 V HA -0.252 3.867 4.120 -0.002 0.000 0.244 171 V C 2.451 178.564 176.094 0.031 0.000 1.045 171 V CA 2.006 64.312 62.300 0.011 0.000 1.000 171 V CB -0.968 30.856 31.823 0.001 0.000 0.635 171 V HN 0.604 nan 8.190 nan 0.000 0.445 172 L N -0.192 121.034 121.223 0.005 0.000 2.081 172 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 172 L C 2.056 178.953 176.870 0.045 0.000 1.080 172 L CA 1.886 56.731 54.840 0.009 0.000 0.754 172 L CB -0.594 41.414 42.059 -0.085 0.000 0.893 172 L HN 0.260 nan 8.230 nan 0.000 0.433 173 L N -1.510 119.707 121.223 -0.010 0.000 2.552 173 L HA -0.115 4.224 4.340 -0.002 0.000 0.227 173 L C 2.306 179.312 176.870 0.226 0.000 1.146 173 L CA 0.068 54.942 54.840 0.057 0.000 0.858 173 L CB -0.397 41.648 42.059 -0.024 0.000 0.969 173 L HN 0.329 nan 8.230 nan 0.000 0.451 174 L N 0.938 122.268 121.223 0.179 0.000 1.978 174 L HA -0.217 4.123 4.340 -0.002 0.000 0.218 174 L C 0.068 177.032 176.870 0.157 0.000 1.075 174 L CA 2.056 56.989 54.840 0.156 0.000 0.767 174 L CB -1.459 40.662 42.059 0.105 0.000 0.890 174 L HN 0.293 nan 8.230 nan 0.000 0.434 175 P HA -0.127 nan 4.420 nan 0.000 0.236 175 P C 1.313 178.597 177.300 -0.026 0.000 1.177 175 P CA 1.104 64.223 63.100 0.031 0.000 0.773 175 P CB -0.003 31.671 31.700 -0.043 0.000 0.878 176 F N 0.767 120.711 119.950 -0.010 0.000 2.699 176 F HA 0.210 4.736 4.527 -0.002 0.000 0.298 176 F C 2.046 177.809 175.800 -0.062 0.000 1.154 176 F CA 1.250 59.234 58.000 -0.027 0.000 1.457 176 F CB -0.941 38.046 39.000 -0.021 0.000 1.106 176 F HN 0.069 nan 8.300 nan 0.000 0.585 177 G N 0.395 109.234 108.800 0.064 0.000 2.175 177 G HA2 -0.297 3.663 3.960 -0.002 0.000 0.265 177 G HA3 -0.297 3.663 3.960 -0.002 0.000 0.265 177 G C 0.301 175.015 174.900 -0.310 0.000 0.979 177 G CA 0.378 45.413 45.100 -0.109 0.000 0.663 177 G HN 0.208 nan 8.290 nan 0.000 0.533 178 V N 1.219 121.049 119.914 -0.139 0.000 2.785 178 V HA 0.601 4.720 4.120 -0.002 0.000 0.300 178 V C 0.223 176.227 176.094 -0.151 0.000 1.062 178 V CA -0.771 61.441 62.300 -0.147 0.000 1.029 178 V CB 1.591 33.409 31.823 -0.008 0.000 1.024 178 V HN 0.347 nan 8.190 nan 0.000 0.477 179 H N 3.482 122.573 119.070 0.035 0.000 2.547 179 H HA 0.547 5.102 4.556 -0.002 0.000 0.342 179 H C -1.012 174.318 175.328 0.003 0.000 1.048 179 H CA -0.895 55.167 56.048 0.022 0.000 1.204 179 H CB 1.703 31.483 29.762 0.029 0.000 1.493 179 H HN 0.324 nan 8.280 nan 0.000 0.511 180 L N 2.307 123.607 121.223 0.128 0.000 2.305 180 L HA 0.469 4.808 4.340 -0.002 0.000 0.284 180 L C -0.319 176.547 176.870 -0.008 0.000 1.013 180 L CA -0.103 54.758 54.840 0.035 0.000 0.819 180 L CB 1.416 43.479 42.059 0.007 0.000 1.227 180 L HN 0.451 nan 8.230 nan 0.000 0.417 181 S N 4.815 120.500 115.700 -0.026 0.000 2.614 181 S HA 0.634 5.103 4.470 -0.002 0.000 0.288 181 S C -0.869 173.669 174.600 -0.103 0.000 1.137 181 S CA -0.434 57.742 58.200 -0.040 0.000 0.992 181 S CB 1.371 64.616 63.200 0.074 0.000 1.026 181 S HN 0.480 nan 8.310 nan 0.000 0.486 182 L N 4.319 125.459 121.223 -0.138 0.000 2.264 182 L HA 0.453 4.792 4.340 -0.002 0.000 0.287 182 L C -0.470 176.293 176.870 -0.179 0.000 1.039 182 L CA -0.501 54.245 54.840 -0.156 0.000 0.829 182 L CB 0.688 42.651 42.059 -0.159 0.000 1.211 182 L HN 0.539 nan 8.230 nan 0.000 0.427 183 I N 4.206 124.657 120.570 -0.199 0.000 2.357 183 I HA 0.034 4.203 4.170 -0.002 0.000 0.300 183 I C 0.500 176.612 176.117 -0.009 0.000 1.159 183 I CA -0.200 60.997 61.300 -0.172 0.000 1.339 183 I CB -0.265 37.472 38.000 -0.438 0.000 1.458 183 I HN 0.509 nan 8.210 nan 0.000 0.577 184 E N 4.754 124.947 120.200 -0.013 0.000 2.161 184 E HA 0.067 4.416 4.350 -0.002 0.000 0.263 184 E C 0.004 176.839 176.600 0.391 0.000 1.185 184 E CA 0.062 56.582 56.400 0.199 0.000 0.938 184 E CB 0.459 30.366 29.700 0.345 0.000 1.023 184 E HN 0.448 nan 8.360 nan 0.000 0.433 185 C N 2.030 121.519 119.300 0.316 0.000 2.411 185 C HA 0.780 5.239 4.460 -0.002 0.000 0.358 185 C C 1.386 176.659 174.990 0.472 0.000 1.349 185 C CA -0.352 58.861 59.018 0.325 0.000 2.326 185 C CB 0.977 28.852 27.740 0.226 0.000 2.166 185 C HN 0.839 nan 8.230 nan 0.000 0.609 186 G N -0.116 108.896 108.800 0.354 0.000 3.247 186 G HA2 0.663 4.622 3.960 -0.002 0.000 0.226 186 G HA3 0.663 4.622 3.960 -0.002 0.000 0.226 186 G C -3.123 171.923 174.900 0.243 0.000 1.220 186 G CA -0.606 44.722 45.100 0.379 0.000 0.875 186 G HN 0.484 nan 8.290 nan 0.000 0.606 187 P HA 0.411 nan 4.420 nan 0.000 0.269 187 P C -0.778 176.539 177.300 0.027 0.000 1.209 187 P CA -0.085 63.123 63.100 0.180 0.000 0.776 187 P CB 1.516 33.292 31.700 0.127 0.000 0.876 188 V N 2.519 122.486 119.914 0.087 0.000 2.950 188 V HA 0.209 4.328 4.120 -0.002 0.000 0.295 188 V C -1.108 175.029 176.094 0.071 0.000 1.297 188 V CA -0.742 61.514 62.300 -0.073 0.000 0.962 188 V CB 1.544 33.375 31.823 0.013 0.000 1.081 188 V HN 0.528 nan 8.190 nan 0.000 0.432 189 H N 5.159 124.308 119.070 0.131 0.000 3.524 189 H HA 0.346 4.901 4.556 -0.001 0.000 0.242 189 H C 0.647 176.071 175.328 0.161 0.000 1.328 189 H CA 1.010 57.181 56.048 0.205 0.000 1.534 189 H CB -0.500 29.301 29.762 0.065 0.000 1.689 189 H HN 0.947 nan 8.280 nan 0.000 0.537 190 T N -2.750 111.981 114.554 0.294 0.000 2.838 190 T HA 0.560 4.910 4.350 -0.002 0.000 0.292 190 T C 1.282 176.099 174.700 0.194 0.000 1.113 190 T CA -0.486 61.750 62.100 0.226 0.000 1.008 190 T CB 1.589 70.593 68.868 0.225 0.000 1.259 190 T HN 0.223 nan 8.240 nan 0.000 0.520 191 A N 0.050 122.970 122.820 0.166 0.000 2.172 191 A HA 0.132 4.451 4.320 -0.002 0.000 0.216 191 A C 1.688 179.350 177.584 0.131 0.000 1.154 191 A CA 0.852 52.959 52.037 0.118 0.000 0.701 191 A CB -1.248 17.812 19.000 0.100 0.000 0.789 191 A HN 0.783 nan 8.150 nan 0.000 0.465 192 F N 0.212 120.179 119.950 0.028 0.000 2.025 192 F HA -0.218 4.308 4.527 -0.002 0.000 0.297 192 F C 2.174 177.949 175.800 -0.042 0.000 1.132 192 F CA 2.334 60.338 58.000 0.006 0.000 1.191 192 F CB -0.393 38.624 39.000 0.028 0.000 0.963 192 F HN 0.295 nan 8.300 nan 0.000 0.481 193 M N 0.247 119.611 119.600 -0.393 0.000 2.388 193 M HA -0.053 4.426 4.480 -0.002 0.000 0.265 193 M C 1.608 177.688 176.300 -0.366 0.000 1.088 193 M CA 1.272 56.235 55.300 -0.561 0.000 1.134 193 M CB -0.365 31.900 32.600 -0.558 0.000 1.384 193 M HN 0.244 nan 8.290 nan 0.000 0.447 194 E N 0.452 120.522 120.200 -0.217 0.000 2.501 194 E HA -0.208 4.141 4.350 -0.002 0.000 0.203 194 E C 1.418 177.942 176.600 -0.127 0.000 1.072 194 E CA 1.143 57.454 56.400 -0.149 0.000 0.885 194 E CB -0.296 29.371 29.700 -0.056 0.000 0.813 194 E HN 0.586 nan 8.360 nan 0.000 0.556 195 K N -0.898 119.413 120.400 -0.150 0.000 2.864 195 K HA 0.099 4.418 4.320 -0.002 0.000 0.192 195 K C 1.384 177.910 176.600 -0.123 0.000 1.576 195 K CA 0.605 56.828 56.287 -0.107 0.000 1.283 195 K CB 0.159 32.625 32.500 -0.057 0.000 1.778 195 K HN 0.030 nan 8.250 nan 0.000 0.611 196 V N 2.851 122.658 119.914 -0.178 0.000 2.636 196 V HA -0.262 3.857 4.120 -0.002 0.000 0.258 196 V C 2.056 178.064 176.094 -0.143 0.000 1.092 196 V CA 1.618 63.812 62.300 -0.176 0.000 1.110 196 V CB -0.492 31.137 31.823 -0.323 0.000 0.685 196 V HN 0.305 nan 8.190 nan 0.000 0.481 197 L N -0.313 120.806 121.223 -0.173 0.000 2.450 197 L HA 0.042 4.381 4.340 -0.002 0.000 0.224 197 L C 2.010 178.847 176.870 -0.055 0.000 1.149 197 L CA 0.818 55.586 54.840 -0.121 0.000 0.816 197 L CB -1.273 40.673 42.059 -0.187 0.000 0.932 197 L HN 0.539 nan 8.230 nan 0.000 0.449 198 G N 0.119 108.888 108.800 -0.051 0.000 2.672 198 G HA2 -0.367 3.593 3.960 -0.002 0.000 0.332 198 G HA3 -0.367 3.593 3.960 -0.002 0.000 0.332 198 G C 0.208 175.095 174.900 -0.021 0.000 1.213 198 G CA 0.365 45.456 45.100 -0.014 0.000 0.980 198 G HN 0.364 nan 8.290 nan 0.000 0.548 199 S N 1.329 117.037 115.700 0.013 0.000 2.423 199 S HA 0.528 4.997 4.470 -0.002 0.000 0.213 199 S C -1.862 172.770 174.600 0.052 0.000 1.131 199 S CA -0.049 58.155 58.200 0.006 0.000 1.155 199 S CB 2.524 65.741 63.200 0.028 0.000 1.202 199 S HN 0.427 nan 8.310 nan 0.000 0.441 200 P HA -0.184 nan 4.420 nan 0.000 0.221 200 P C 1.270 178.758 177.300 0.315 0.000 1.141 200 P CA 1.087 64.113 63.100 -0.122 0.000 0.794 200 P CB 0.210 31.447 31.700 -0.772 0.000 0.764 201 E N 0.507 120.888 120.200 0.302 0.000 2.072 201 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 201 E C 1.884 178.664 176.600 0.299 0.000 0.985 201 E CA 1.275 57.901 56.400 0.378 0.000 0.801 201 E CB -0.980 28.847 29.700 0.211 0.000 0.750 201 E HN 0.593 nan 8.360 nan 0.000 0.452 202 E N 1.649 121.983 120.200 0.223 0.000 2.204 202 E HA -0.104 4.245 4.350 -0.002 0.000 0.195 202 E C 2.157 178.876 176.600 0.200 0.000 0.990 202 E CA 0.934 57.430 56.400 0.161 0.000 0.821 202 E CB -0.404 29.373 29.700 0.128 0.000 0.750 202 E HN -0.022 nan 8.360 nan 0.000 0.477 203 V N 1.574 121.703 119.914 0.359 0.000 2.317 203 V HA -0.292 3.827 4.120 -0.002 0.000 0.251 203 V C 2.445 178.727 176.094 0.314 0.000 1.065 203 V CA 1.924 64.481 62.300 0.427 0.000 1.049 203 V CB -0.529 31.737 31.823 0.738 0.000 0.651 203 V HN 0.323 nan 8.190 nan 0.000 0.450 204 L N 0.246 121.563 121.223 0.157 0.000 2.263 204 L HA -0.231 4.108 4.340 -0.002 0.000 0.216 204 L C 1.651 178.450 176.870 -0.118 0.000 1.111 204 L CA 2.153 56.835 54.840 -0.264 0.000 0.773 204 L CB -0.616 40.859 42.059 -0.973 0.000 0.906 204 L HN 0.404 nan 8.230 nan 0.000 0.439 205 D N -1.101 119.277 120.400 -0.037 0.000 2.355 205 D HA 0.032 4.671 4.640 -0.002 0.000 0.218 205 D C 0.959 177.267 176.300 0.013 0.000 1.004 205 D CA 0.574 54.561 54.000 -0.021 0.000 0.880 205 D CB 0.166 40.962 40.800 -0.007 0.000 0.911 205 D HN 0.242 nan 8.370 nan 0.000 0.528 206 R N 0.090 120.620 120.500 0.049 0.000 2.668 206 R HA 0.265 4.604 4.340 -0.002 0.000 0.435 206 R C -0.628 175.718 176.300 0.076 0.000 1.059 206 R CA 0.056 56.191 56.100 0.058 0.000 1.073 206 R CB 0.911 31.253 30.300 0.070 0.000 1.401 206 R HN 0.047 nan 8.270 nan 0.000 0.590 207 T N -0.829 113.768 114.554 0.072 0.000 2.700 207 T HA 0.091 4.440 4.350 -0.002 0.000 0.307 207 T C -1.359 173.373 174.700 0.052 0.000 1.580 207 T CA -1.091 61.065 62.100 0.094 0.000 0.992 207 T CB 1.934 70.914 68.868 0.186 0.000 1.577 207 T HN 0.172 nan 8.240 nan 0.000 0.496 208 D N -0.059 120.375 120.400 0.057 0.000 2.294 208 D HA 0.302 4.941 4.640 -0.002 0.000 0.250 208 D C 0.941 177.227 176.300 -0.022 0.000 1.058 208 D CA -0.683 53.305 54.000 -0.020 0.000 0.950 208 D CB 1.578 42.369 40.800 -0.015 0.000 1.158 208 D HN 0.290 nan 8.370 nan 0.000 0.453 209 I N 0.775 121.236 120.570 -0.181 0.000 2.335 209 I HA -0.265 3.904 4.170 -0.002 0.000 0.251 209 I C 2.000 178.123 176.117 0.011 0.000 1.129 209 I CA 1.577 62.797 61.300 -0.133 0.000 1.402 209 I CB -0.511 37.350 38.000 -0.233 0.000 1.069 209 I HN 0.459 nan 8.210 nan 0.000 0.424 210 H N -1.861 117.309 119.070 0.168 0.000 2.462 210 H HA -0.036 4.519 4.556 -0.001 0.000 0.292 210 H C 2.042 177.506 175.328 0.226 0.000 1.049 210 H CA 1.446 57.606 56.048 0.186 0.000 1.334 210 H CB -0.217 29.612 29.762 0.112 0.000 1.404 210 H HN 0.262 nan 8.280 nan 0.000 0.544 211 T N 0.602 115.344 114.554 0.313 0.000 2.852 211 T HA -0.119 4.230 4.350 -0.002 0.000 0.256 211 T C 1.667 176.633 174.700 0.442 0.000 1.038 211 T CA 0.769 63.082 62.100 0.355 0.000 1.141 211 T CB -0.442 68.615 68.868 0.315 0.000 0.869 211 T HN 0.243 nan 8.240 nan 0.000 0.439 212 F N 2.131 122.232 119.950 0.252 0.000 2.091 212 F HA -0.279 4.247 4.527 -0.002 0.000 0.299 212 F C 2.495 178.395 175.800 0.166 0.000 1.103 212 F CA 2.070 60.202 58.000 0.219 0.000 1.228 212 F CB -0.403 38.645 39.000 0.080 0.000 0.984 212 F HN 0.354 nan 8.300 nan 0.000 0.477 213 H N 0.437 119.635 119.070 0.214 0.000 2.319 213 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 213 H C 2.161 177.566 175.328 0.129 0.000 1.092 213 H CA 1.579 57.680 56.048 0.088 0.000 1.302 213 H CB -0.110 29.747 29.762 0.159 0.000 1.373 213 H HN 0.136 nan 8.280 nan 0.000 0.497 214 R N 0.124 120.575 120.500 -0.081 0.000 2.152 214 R HA -0.126 4.214 4.340 -0.002 0.000 0.232 214 R C 2.412 178.920 176.300 0.345 0.000 1.117 214 R CA 0.880 57.034 56.100 0.090 0.000 0.981 214 R CB -0.978 29.440 30.300 0.197 0.000 0.870 214 R HN 0.482 nan 8.270 nan 0.000 0.451 215 F N -0.243 119.633 119.950 -0.123 0.000 2.163 215 F HA -0.202 4.324 4.527 -0.001 0.000 0.297 215 F C 1.782 177.411 175.800 -0.285 0.000 1.094 215 F CA 0.979 58.572 58.000 -0.679 0.000 1.290 215 F CB -0.132 38.503 39.000 -0.609 0.000 1.017 215 F HN -0.047 nan 8.300 nan 0.000 0.483 216 Y N 0.609 120.594 120.300 -0.526 0.000 2.163 216 Y HA -0.288 4.261 4.550 -0.002 0.000 0.288 216 Y C 2.763 178.504 175.900 -0.264 0.000 1.136 216 Y CA 1.301 59.082 58.100 -0.532 0.000 1.147 216 Y CB -0.534 37.627 38.460 -0.499 0.000 0.987 216 Y HN 0.153 nan 8.280 nan 0.000 0.509 217 Q N -0.290 119.516 119.800 0.010 0.000 2.173 217 Q HA -0.313 4.026 4.340 -0.002 0.000 0.208 217 Q C 1.999 178.017 176.000 0.030 0.000 0.989 217 Q CA 2.189 58.017 55.803 0.041 0.000 0.872 217 Q CB -0.370 28.384 28.738 0.028 0.000 0.909 217 Q HN 0.676 nan 8.270 nan 0.000 0.420 218 Y N 0.155 120.430 120.300 -0.042 0.000 2.206 218 Y HA -0.125 4.424 4.550 -0.001 0.000 0.292 218 Y C 1.705 177.554 175.900 -0.084 0.000 1.123 218 Y CA 1.319 59.333 58.100 -0.144 0.000 1.142 218 Y CB -0.479 37.975 38.460 -0.010 0.000 1.006 218 Y HN 0.067 nan 8.280 nan 0.000 0.518 219 L N 0.676 121.614 121.223 -0.474 0.000 2.021 219 L HA -0.322 4.017 4.340 -0.002 0.000 0.215 219 L C 2.842 179.432 176.870 -0.468 0.000 1.074 219 L CA 1.722 56.203 54.840 -0.599 0.000 0.760 219 L CB -1.128 40.579 42.059 -0.586 0.000 0.889 219 L HN 0.417 nan 8.230 nan 0.000 0.433 220 A N -0.946 121.687 122.820 -0.311 0.000 1.972 220 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 220 A C 2.090 179.573 177.584 -0.168 0.000 1.169 220 A CA 2.071 53.989 52.037 -0.200 0.000 0.635 220 A CB -0.822 18.116 19.000 -0.103 0.000 0.810 220 A HN 0.624 nan 8.150 nan 0.000 0.446 221 H N -0.928 117.973 119.070 -0.282 0.000 2.372 221 H HA 0.009 4.565 4.556 -0.001 0.000 0.301 221 H C 2.366 177.539 175.328 -0.258 0.000 1.065 221 H CA 1.718 57.625 56.048 -0.235 0.000 1.364 221 H CB -0.154 29.460 29.762 -0.247 0.000 1.406 221 H HN 0.380 nan 8.280 nan 0.000 0.521 222 S N -0.100 115.334 115.700 -0.443 0.000 2.351 222 S HA -0.165 4.304 4.470 -0.002 0.000 0.220 222 S C 1.969 176.402 174.600 -0.280 0.000 1.035 222 S CA 1.529 59.462 58.200 -0.445 0.000 1.031 222 S CB -0.156 62.589 63.200 -0.758 0.000 0.928 222 S HN 0.374 nan 8.310 nan 0.000 0.433 223 K N 1.348 121.582 120.400 -0.278 0.000 2.211 223 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 223 K C 2.228 178.783 176.600 -0.074 0.000 1.047 223 K CA 1.234 57.426 56.287 -0.159 0.000 0.935 223 K CB -0.736 31.649 32.500 -0.191 0.000 0.728 223 K HN 0.642 nan 8.250 nan 0.000 0.452 224 Q N 0.573 120.282 119.800 -0.152 0.000 2.137 224 Q HA -0.030 4.309 4.340 -0.002 0.000 0.198 224 Q C 1.971 177.888 176.000 -0.138 0.000 0.960 224 Q CA 0.730 56.456 55.803 -0.129 0.000 0.847 224 Q CB 0.186 28.831 28.738 -0.155 0.000 0.915 224 Q HN 0.073 nan 8.270 nan 0.000 0.448 225 V N 0.813 120.586 119.914 -0.236 0.000 2.548 225 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 225 V C 1.905 177.972 176.094 -0.045 0.000 1.055 225 V CA 1.467 63.650 62.300 -0.194 0.000 1.065 225 V CB -0.521 31.106 31.823 -0.326 0.000 0.681 225 V HN 0.448 nan 8.190 nan 0.000 0.462 226 F N 2.614 122.475 119.950 -0.148 0.000 2.098 226 F HA -0.078 4.448 4.527 -0.002 0.000 0.294 226 F C 2.041 177.799 175.800 -0.069 0.000 1.107 226 F CA 1.515 59.455 58.000 -0.100 0.000 1.234 226 F CB -0.217 38.723 39.000 -0.100 0.000 1.002 226 F HN 0.172 nan 8.300 nan 0.000 0.472 227 R N 0.899 121.424 120.500 0.042 0.000 4.792 227 R HA 0.184 4.523 4.340 -0.002 0.000 0.205 227 R C 0.046 176.299 176.300 -0.079 0.000 1.875 227 R CA 0.447 56.523 56.100 -0.041 0.000 1.588 227 R CB -0.425 29.918 30.300 0.071 0.000 1.401 227 R HN 0.469 nan 8.270 nan 0.000 0.834 228 E N -0.531 119.587 120.200 -0.137 0.000 2.521 228 E HA 0.117 4.466 4.350 -0.002 0.000 0.199 228 E C 0.300 176.825 176.600 -0.125 0.000 1.006 228 E CA 0.520 56.858 56.400 -0.104 0.000 1.630 228 E CB 0.966 30.616 29.700 -0.083 0.000 2.725 228 E HN 0.464 nan 8.360 nan 0.000 1.103 229 A N 0.680 123.390 122.820 -0.183 0.000 2.665 229 A HA 0.571 4.890 4.320 -0.002 0.000 0.268 229 A C 0.251 177.667 177.584 -0.281 0.000 1.044 229 A CA 0.169 52.102 52.037 -0.175 0.000 0.993 229 A CB 0.635 19.573 19.000 -0.104 0.000 1.229 229 A HN 0.115 nan 8.150 nan 0.000 0.576 230 A N 1.130 123.625 122.820 -0.542 0.000 2.476 230 A HA 0.436 4.755 4.320 -0.002 0.000 0.275 230 A C 0.395 177.556 177.584 -0.707 0.000 1.133 230 A CA 0.229 51.730 52.037 -0.893 0.000 0.797 230 A CB -0.321 17.433 19.000 -2.075 0.000 1.081 230 A HN 0.617 nan 8.150 nan 0.000 0.510 231 Q N 1.620 121.183 119.800 -0.394 0.000 2.354 231 Q HA 0.102 4.441 4.340 -0.002 0.000 0.244 231 Q C 0.237 176.151 176.000 -0.143 0.000 0.969 231 Q CA -0.703 54.981 55.803 -0.197 0.000 0.885 231 Q CB 0.713 29.392 28.738 -0.097 0.000 1.241 231 Q HN 0.798 nan 8.270 nan 0.000 0.461 232 N N 1.780 120.479 118.700 -0.002 0.000 2.497 232 N HA 0.038 4.777 4.740 -0.002 0.000 0.268 232 N C -2.062 173.404 175.510 -0.073 0.000 1.171 232 N CA -1.558 51.514 53.050 0.036 0.000 0.948 232 N CB 1.071 39.559 38.487 0.001 0.000 1.069 232 N HN 0.244 nan 8.380 nan 0.000 0.460 233 P HA -0.113 nan 4.420 nan 0.000 0.220 233 P C 0.352 177.535 177.300 -0.195 0.000 1.144 233 P CA 1.372 64.344 63.100 -0.214 0.000 0.800 233 P CB 0.386 31.825 31.700 -0.435 0.000 0.772 234 E N -0.495 119.578 120.200 -0.212 0.000 2.046 234 E HA -0.185 4.164 4.350 -0.002 0.000 0.190 234 E C 2.068 178.641 176.600 -0.045 0.000 0.982 234 E CA 0.883 57.228 56.400 -0.091 0.000 0.800 234 E CB -0.458 29.205 29.700 -0.061 0.000 0.756 234 E HN 0.355 nan 8.360 nan 0.000 0.449 235 E N 0.643 120.818 120.200 -0.042 0.000 2.085 235 E HA -0.202 4.148 4.350 -0.002 0.000 0.194 235 E C 1.966 178.567 176.600 0.002 0.000 0.994 235 E CA 1.360 57.749 56.400 -0.018 0.000 0.801 235 E CB 0.125 29.812 29.700 -0.021 0.000 0.743 235 E HN 0.059 nan 8.360 nan 0.000 0.453 236 V N 1.115 121.030 119.914 0.001 0.000 2.343 236 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 236 V C 2.454 178.600 176.094 0.088 0.000 1.051 236 V CA 1.736 64.067 62.300 0.051 0.000 1.036 236 V CB -0.860 30.989 31.823 0.042 0.000 0.654 236 V HN 0.459 nan 8.190 nan 0.000 0.451 237 A N -0.315 122.508 122.820 0.004 0.000 1.978 237 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 237 A C 2.137 179.755 177.584 0.057 0.000 1.170 237 A CA 1.951 53.975 52.037 -0.021 0.000 0.636 237 A CB -0.519 18.436 19.000 -0.076 0.000 0.810 237 A HN 0.513 nan 8.150 nan 0.000 0.448 238 E N -0.102 120.118 120.200 0.034 0.000 2.097 238 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 238 E C 1.944 178.557 176.600 0.022 0.000 1.000 238 E CA 1.517 57.930 56.400 0.020 0.000 0.804 238 E CB -0.445 29.261 29.700 0.010 0.000 0.740 238 E HN 0.351 nan 8.360 nan 0.000 0.454 239 V N 0.098 120.043 119.914 0.051 0.000 2.407 239 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 239 V C 1.997 178.035 176.094 -0.093 0.000 1.055 239 V CA 1.678 63.969 62.300 -0.015 0.000 1.049 239 V CB -0.630 31.213 31.823 0.033 0.000 0.662 239 V HN 0.206 nan 8.190 nan 0.000 0.455 240 F N -0.550 119.313 119.950 -0.145 0.000 2.161 240 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 240 F C 2.214 177.899 175.800 -0.193 0.000 1.089 240 F CA 1.310 59.212 58.000 -0.165 0.000 1.282 240 F CB -0.390 38.531 39.000 -0.132 0.000 1.010 240 F HN 0.046 nan 8.300 nan 0.000 0.485 241 L N -0.377 120.852 121.223 0.010 0.000 2.005 241 L HA -0.205 4.135 4.340 -0.002 0.000 0.207 241 L C 2.765 179.582 176.870 -0.089 0.000 1.072 241 L CA 2.454 57.266 54.840 -0.048 0.000 0.744 241 L CB -1.914 40.129 42.059 -0.026 0.000 0.895 241 L HN 0.278 nan 8.230 nan 0.000 0.433 242 T N -0.758 113.716 114.554 -0.134 0.000 2.759 242 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 242 T C 1.924 176.420 174.700 -0.341 0.000 1.042 242 T CA 1.636 63.626 62.100 -0.183 0.000 1.140 242 T CB -0.020 68.756 68.868 -0.154 0.000 0.864 242 T HN 0.310 nan 8.240 nan 0.000 0.455 243 A N 1.497 123.966 122.820 -0.584 0.000 1.858 243 A HA 0.136 4.455 4.320 -0.002 0.000 0.216 243 A C 2.487 179.892 177.584 -0.298 0.000 1.190 243 A CA 1.589 53.149 52.037 -0.794 0.000 0.617 243 A CB -1.079 17.376 19.000 -0.909 0.000 0.827 243 A HN 0.573 nan 8.150 nan 0.000 0.443 244 L N -0.027 121.087 121.223 -0.181 0.000 2.089 244 L HA -0.306 4.033 4.340 -0.002 0.000 0.213 244 L C 2.866 179.752 176.870 0.026 0.000 1.079 244 L CA 2.139 56.962 54.840 -0.029 0.000 0.758 244 L CB -0.539 41.532 42.059 0.021 0.000 0.891 244 L HN 0.590 nan 8.230 nan 0.000 0.433 245 R N 0.576 121.076 120.500 0.001 0.000 2.161 245 R HA 0.159 4.498 4.340 -0.002 0.000 0.213 245 R C 1.097 177.405 176.300 0.012 0.000 1.055 245 R CA 0.598 56.715 56.100 0.028 0.000 0.996 245 R CB -0.519 29.798 30.300 0.029 0.000 0.901 245 R HN 0.162 nan 8.270 nan 0.000 0.456 246 A N 4.097 126.904 122.820 -0.021 0.000 2.561 246 A HA 0.101 4.420 4.320 -0.002 0.000 0.251 246 A C -1.305 176.292 177.584 0.021 0.000 1.062 246 A CA -1.095 50.944 52.037 0.003 0.000 0.761 246 A CB 0.202 19.215 19.000 0.022 0.000 0.986 246 A HN 0.243 nan 8.150 nan 0.000 0.510 247 P HA -0.085 nan 4.420 nan 0.000 0.218 247 P C 0.239 177.561 177.300 0.037 0.000 1.149 247 P CA 1.352 64.480 63.100 0.046 0.000 0.817 247 P CB 0.216 31.938 31.700 0.038 0.000 0.785 248 K N 0.002 120.384 120.400 -0.030 0.000 2.701 248 K HA 0.413 4.732 4.320 -0.002 0.000 0.212 248 K C -2.717 173.786 176.600 -0.161 0.000 1.035 248 K CA -2.262 53.938 56.287 -0.145 0.000 1.048 248 K CB 0.662 33.124 32.500 -0.062 0.000 1.234 248 K HN -0.073 nan 8.250 nan 0.000 0.540 249 P HA 0.033 nan 4.420 nan 0.000 0.268 249 P C -0.214 177.019 177.300 -0.111 0.000 1.208 249 P CA -0.270 62.819 63.100 -0.020 0.000 0.777 249 P CB 0.650 32.334 31.700 -0.027 0.000 0.875 250 T N -0.846 113.613 114.554 -0.157 0.000 2.897 250 T HA 0.205 4.554 4.350 -0.002 0.000 0.278 250 T C 0.944 175.449 174.700 -0.325 0.000 0.981 250 T CA -0.700 61.207 62.100 -0.321 0.000 0.973 250 T CB 0.347 68.920 68.868 -0.492 0.000 1.092 250 T HN 0.170 nan 8.240 nan 0.000 0.543 251 L N -0.083 120.973 121.223 -0.277 0.000 2.191 251 L HA 0.172 4.511 4.340 -0.002 0.000 0.212 251 L C 1.032 177.717 176.870 -0.310 0.000 1.103 251 L CA 1.350 56.056 54.840 -0.225 0.000 0.769 251 L CB -0.685 41.273 42.059 -0.168 0.000 0.908 251 L HN 0.877 nan 8.230 nan 0.000 0.438 252 R N -2.743 117.452 120.500 -0.507 0.000 2.629 252 R HA 0.388 4.727 4.340 -0.002 0.000 0.266 252 R C -1.812 173.907 176.300 -0.968 0.000 1.051 252 R CA -0.827 54.901 56.100 -0.620 0.000 0.895 252 R CB 0.495 30.438 30.300 -0.596 0.000 1.246 252 R HN -0.101 nan 8.270 nan 0.000 0.459 253 Y N 0.915 120.892 120.300 -0.539 0.000 2.509 253 Y HA 0.588 5.137 4.550 -0.001 0.000 0.341 253 Y C -0.796 174.796 175.900 -0.513 0.000 1.038 253 Y CA -0.899 56.948 58.100 -0.421 0.000 1.089 253 Y CB 2.099 40.407 38.460 -0.253 0.000 1.241 253 Y HN 0.418 nan 8.280 nan 0.000 0.468 254 F N 0.049 120.069 119.950 0.117 0.000 2.493 254 F HA 0.269 4.795 4.527 -0.002 0.000 0.329 254 F C 1.101 176.908 175.800 0.013 0.000 1.126 254 F CA -1.066 56.977 58.000 0.072 0.000 0.937 254 F CB 1.985 40.994 39.000 0.016 0.000 1.146 254 F HN 0.574 nan 8.300 nan 0.000 0.442 255 T N -2.262 112.405 114.554 0.189 0.000 2.942 255 T HA 0.055 4.404 4.350 -0.002 0.000 0.265 255 T C 0.646 175.335 174.700 -0.019 0.000 1.062 255 T CA 0.780 62.932 62.100 0.086 0.000 1.139 255 T CB -0.248 68.684 68.868 0.106 0.000 0.883 255 T HN 0.451 nan 8.240 nan 0.000 0.468 256 T N 1.317 115.777 114.554 -0.156 0.000 2.887 256 T HA 0.554 4.903 4.350 -0.002 0.000 0.288 256 T C -0.224 174.201 174.700 -0.458 0.000 1.021 256 T CA -0.662 61.269 62.100 -0.281 0.000 1.000 256 T CB 2.290 70.962 68.868 -0.327 0.000 1.034 256 T HN -0.076 nan 8.240 nan 0.000 0.467 257 E N 0.406 120.421 120.200 -0.308 0.000 2.476 257 E HA 0.104 4.453 4.350 -0.002 0.000 0.196 257 E C 1.920 178.359 176.600 -0.268 0.000 1.029 257 E CA -0.126 56.097 56.400 -0.295 0.000 0.896 257 E CB 0.145 29.754 29.700 -0.152 0.000 1.012 257 E HN 0.594 nan 8.360 nan 0.000 0.475 258 R N -0.049 120.286 120.500 -0.274 0.000 2.090 258 R HA -0.068 4.271 4.340 -0.002 0.000 0.228 258 R C 1.512 177.794 176.300 -0.030 0.000 1.110 258 R CA 1.352 57.376 56.100 -0.127 0.000 0.973 258 R CB -0.886 29.370 30.300 -0.074 0.000 0.869 258 R HN 0.191 nan 8.270 nan 0.000 0.440 259 F N 0.099 120.030 119.950 -0.033 0.000 2.797 259 F HA 0.388 4.914 4.527 -0.001 0.000 0.302 259 F C 1.147 176.895 175.800 -0.087 0.000 1.130 259 F CA -0.754 57.231 58.000 -0.026 0.000 1.387 259 F CB -0.482 38.526 39.000 0.013 0.000 1.107 259 F HN -0.109 nan 8.300 nan 0.000 0.577 260 L N 0.380 121.650 121.223 0.078 0.000 2.362 260 L HA -0.004 4.335 4.340 -0.002 0.000 0.219 260 L C -0.655 176.220 176.870 0.008 0.000 1.134 260 L CA 0.488 55.317 54.840 -0.019 0.000 0.807 260 L CB -1.405 40.537 42.059 -0.194 0.000 0.927 260 L HN 0.144 nan 8.230 nan 0.000 0.447 261 P HA -0.071 nan 4.420 nan 0.000 0.216 261 P C 1.771 179.116 177.300 0.075 0.000 1.154 261 P CA 0.421 63.546 63.100 0.041 0.000 0.857 261 P CB 0.217 31.940 31.700 0.038 0.000 0.787 262 L N -0.771 120.521 121.223 0.115 0.000 2.043 262 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 262 L C 2.213 179.192 176.870 0.180 0.000 1.075 262 L CA 1.719 56.660 54.840 0.169 0.000 0.752 262 L CB -1.787 40.398 42.059 0.210 0.000 0.891 262 L HN -0.010 nan 8.230 nan 0.000 0.432 263 L N -0.452 120.836 121.223 0.109 0.000 2.005 263 L HA -0.187 4.153 4.340 -0.002 0.000 0.207 263 L C 2.843 179.730 176.870 0.028 0.000 1.072 263 L CA 1.653 56.514 54.840 0.035 0.000 0.744 263 L CB -0.530 41.517 42.059 -0.019 0.000 0.895 263 L HN 0.188 nan 8.230 nan 0.000 0.433 264 R N -0.492 120.022 120.500 0.024 0.000 2.115 264 R HA -0.293 4.046 4.340 -0.002 0.000 0.239 264 R C 2.376 178.698 176.300 0.037 0.000 1.133 264 R CA 2.752 58.863 56.100 0.018 0.000 0.935 264 R CB -0.434 29.873 30.300 0.012 0.000 0.853 264 R HN 0.543 nan 8.270 nan 0.000 0.433 265 M N 0.018 119.653 119.600 0.059 0.000 2.108 265 M HA -0.155 4.324 4.480 -0.002 0.000 0.261 265 M C 2.210 178.566 176.300 0.092 0.000 1.066 265 M CA 2.116 57.459 55.300 0.072 0.000 1.107 265 M CB -0.690 31.961 32.600 0.084 0.000 1.356 265 M HN 0.090 nan 8.290 nan 0.000 0.406 266 R N 0.318 120.893 120.500 0.125 0.000 2.105 266 R HA -0.089 4.250 4.340 -0.002 0.000 0.239 266 R C 1.909 178.224 176.300 0.026 0.000 1.135 266 R CA 1.516 57.683 56.100 0.112 0.000 0.967 266 R CB -0.299 30.021 30.300 0.033 0.000 0.861 266 R HN 0.483 nan 8.270 nan 0.000 0.442 267 L N 1.179 122.409 121.223 0.012 0.000 2.291 267 L HA -0.097 4.242 4.340 -0.002 0.000 0.214 267 L C 0.859 177.736 176.870 0.012 0.000 1.120 267 L CA 1.463 56.302 54.840 -0.001 0.000 0.799 267 L CB -0.742 41.314 42.059 -0.006 0.000 0.925 267 L HN 0.247 nan 8.230 nan 0.000 0.446 268 D N -0.575 119.840 120.400 0.025 0.000 2.363 268 D HA -0.047 4.592 4.640 -0.002 0.000 0.226 268 D C 0.385 176.703 176.300 0.030 0.000 1.020 268 D CA 0.543 54.558 54.000 0.025 0.000 0.892 268 D CB 0.080 40.898 40.800 0.029 0.000 0.900 268 D HN 0.223 nan 8.370 nan 0.000 0.531 269 D N 0.302 120.724 120.400 0.036 0.000 2.375 269 D HA 0.128 4.767 4.640 -0.002 0.000 0.259 269 D C -1.549 174.769 176.300 0.030 0.000 1.235 269 D CA -1.870 52.155 54.000 0.041 0.000 0.924 269 D CB 1.707 42.548 40.800 0.068 0.000 1.143 269 D HN -0.214 nan 8.370 nan 0.000 0.529 270 P HA -0.172 nan 4.420 nan 0.000 0.216 270 P C 1.192 178.500 177.300 0.013 0.000 1.150 270 P CA 0.864 63.971 63.100 0.012 0.000 0.837 270 P CB 0.134 31.840 31.700 0.009 0.000 0.786 271 S N -1.095 114.616 115.700 0.019 0.000 2.474 271 S HA 0.100 4.569 4.470 -0.002 0.000 0.235 271 S C 1.808 176.426 174.600 0.030 0.000 0.997 271 S CA 0.846 59.058 58.200 0.020 0.000 0.949 271 S CB -1.612 61.599 63.200 0.019 0.000 0.766 271 S HN 0.369 nan 8.310 nan 0.000 0.517 272 G N 0.364 109.191 108.800 0.046 0.000 2.179 272 G HA2 -0.284 3.676 3.960 -0.002 0.000 0.257 272 G HA3 -0.284 3.676 3.960 -0.002 0.000 0.257 272 G C 0.754 175.724 174.900 0.117 0.000 1.010 272 G CA 0.550 45.697 45.100 0.078 0.000 0.736 272 G HN 0.586 nan 8.290 nan 0.000 0.513 273 S N -1.023 114.728 115.700 0.085 0.000 2.483 273 S HA 0.106 4.575 4.470 -0.002 0.000 0.221 273 S C 1.952 176.596 174.600 0.073 0.000 1.030 273 S CA 0.651 58.892 58.200 0.070 0.000 0.925 273 S CB -0.129 63.091 63.200 0.035 0.000 0.795 273 S HN 0.606 nan 8.310 nan 0.000 0.511 274 N N 0.193 118.944 118.700 0.085 0.000 2.142 274 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 274 N C 1.651 177.215 175.510 0.091 0.000 1.023 274 N CA 1.049 54.143 53.050 0.073 0.000 0.852 274 N CB -0.127 38.402 38.487 0.070 0.000 0.998 274 N HN 0.422 nan 8.380 nan 0.000 0.424 275 Y N 2.188 122.507 120.300 0.032 0.000 2.070 275 Y HA -0.228 4.321 4.550 -0.002 0.000 0.280 275 Y C 2.338 178.269 175.900 0.052 0.000 1.148 275 Y CA 1.433 59.558 58.100 0.042 0.000 1.125 275 Y CB -0.708 37.777 38.460 0.041 0.000 0.975 275 Y HN -0.211 nan 8.280 nan 0.000 0.492 276 V N 0.013 119.982 119.914 0.093 0.000 2.317 276 V HA -0.428 3.691 4.120 -0.002 0.000 0.251 276 V C 2.338 178.405 176.094 -0.044 0.000 1.065 276 V CA 2.486 64.793 62.300 0.012 0.000 1.049 276 V CB -1.268 30.608 31.823 0.088 0.000 0.651 276 V HN 0.562 nan 8.190 nan 0.000 0.450 277 T N -0.161 114.380 114.554 -0.022 0.000 2.643 277 T HA -0.170 4.179 4.350 -0.002 0.000 0.264 277 T C 2.051 176.749 174.700 -0.005 0.000 1.045 277 T CA 1.818 63.918 62.100 -0.001 0.000 1.155 277 T CB -0.497 68.373 68.868 0.003 0.000 0.863 277 T HN 0.607 nan 8.240 nan 0.000 0.420 278 A N 1.640 124.420 122.820 -0.067 0.000 1.859 278 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 278 A C 2.275 179.779 177.584 -0.132 0.000 1.198 278 A CA 2.429 54.416 52.037 -0.083 0.000 0.629 278 A CB -0.925 18.019 19.000 -0.093 0.000 0.830 278 A HN 0.438 nan 8.150 nan 0.000 0.446 279 M N -0.691 118.715 119.600 -0.323 0.000 2.106 279 M HA -0.202 4.277 4.480 -0.002 0.000 0.259 279 M C 1.992 178.224 176.300 -0.113 0.000 1.068 279 M CA 2.396 57.512 55.300 -0.307 0.000 1.100 279 M CB -0.926 31.320 32.600 -0.590 0.000 1.351 279 M HN 0.677 nan 8.290 nan 0.000 0.404 280 H N -0.057 118.973 119.070 -0.066 0.000 2.299 280 H HA 0.019 4.575 4.556 -0.001 0.000 0.302 280 H C 0.512 175.931 175.328 0.152 0.000 1.078 280 H CA 1.265 57.385 56.048 0.120 0.000 1.323 280 H CB 0.086 29.900 29.762 0.087 0.000 1.381 280 H HN 0.174 nan 8.280 nan 0.000 0.498 281 R N 1.520 122.133 120.500 0.187 0.000 3.907 281 R HA 0.047 4.386 4.340 -0.002 0.000 0.241 281 R C 0.811 177.113 176.300 0.004 0.000 1.784 281 R CA 0.120 56.298 56.100 0.132 0.000 1.509 281 R CB -0.046 30.335 30.300 0.136 0.000 1.275 281 R HN 0.603 nan 8.270 nan 0.000 0.642 282 E N -0.712 119.427 120.200 -0.101 0.000 3.001 282 E HA 0.020 4.369 4.350 -0.002 0.000 0.211 282 E C 1.343 177.673 176.600 -0.450 0.000 1.026 282 E CA 0.291 56.596 56.400 -0.158 0.000 1.614 282 E CB 0.405 30.041 29.700 -0.107 0.000 1.672 282 E HN 0.004 nan 8.360 nan 0.000 0.869 283 V N 1.587 121.138 119.914 -0.605 0.000 2.270 283 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 283 V C 1.233 176.714 176.094 -1.023 0.000 1.043 283 V CA 1.565 63.193 62.300 -1.121 0.000 1.014 283 V CB -0.398 30.814 31.823 -1.018 0.000 0.645 283 V HN 0.012 nan 8.190 nan 0.000 0.447 284 F N 0.000 119.735 119.950 -0.359 0.000 2.286 284 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 284 F CA 0.000 57.867 58.000 -0.221 0.000 1.383 284 F CB 0.000 38.844 39.000 -0.260 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574