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 2nst_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQATLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.503 177.584 -0.135 0.000 1.274 25 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 25 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 26 T N -0.320 114.126 114.554 -0.180 0.000 2.906 26 T HA 0.723 5.074 4.350 0.002 0.000 0.302 26 T C -0.392 174.037 174.700 -0.452 0.000 1.002 26 T CA -0.375 61.547 62.100 -0.297 0.000 0.988 26 T CB 1.471 70.172 68.868 -0.278 0.000 0.972 26 T HN 1.240 nan 8.240 nan 0.000 0.447 27 T N 2.512 116.777 114.554 -0.482 0.000 2.887 27 T HA 0.650 5.001 4.350 0.002 0.000 0.288 27 T C -1.554 172.810 174.700 -0.561 0.000 1.021 27 T CA -0.594 61.224 62.100 -0.470 0.000 1.000 27 T CB 0.765 69.499 68.868 -0.223 0.000 1.034 27 T HN 0.516 nan 8.240 nan 0.000 0.467 28 Y N 3.331 123.569 120.300 -0.104 0.000 2.341 28 Y HA 0.383 4.934 4.550 0.001 0.000 0.337 28 Y C 1.333 177.118 175.900 -0.192 0.000 1.014 28 Y CA -0.961 57.051 58.100 -0.147 0.000 1.111 28 Y CB 1.247 39.646 38.460 -0.101 0.000 1.194 28 Y HN 0.681 nan 8.280 nan 0.000 0.462 29 N N 1.592 120.157 118.700 -0.226 0.000 2.354 29 N HA 0.194 4.934 4.740 0.002 0.000 0.179 29 N C -0.166 175.208 175.510 -0.227 0.000 1.021 29 N CA 0.935 53.732 53.050 -0.422 0.000 0.887 29 N CB 0.334 38.091 38.487 -1.216 0.000 0.974 29 N HN 0.644 nan 8.380 nan 0.000 0.437 30 A N -0.425 122.307 122.820 -0.146 0.000 2.572 30 A HA 0.676 4.997 4.320 0.002 0.000 0.295 30 A C -1.521 176.117 177.584 0.089 0.000 1.072 30 A CA -0.567 51.541 52.037 0.118 0.000 0.691 30 A CB 1.382 20.489 19.000 0.179 0.000 1.291 30 A HN -0.132 nan 8.150 nan 0.000 0.404 31 V N 1.111 121.133 119.914 0.181 0.000 2.588 31 V HA 0.544 4.665 4.120 0.002 0.000 0.304 31 V C -0.484 175.703 176.094 0.155 0.000 1.042 31 V CA -0.616 61.723 62.300 0.065 0.000 0.877 31 V CB 1.658 33.488 31.823 0.012 0.000 0.996 31 V HN 0.728 nan 8.190 nan 0.000 0.425 32 V N 3.335 123.278 119.914 0.050 0.000 2.427 32 V HA 0.748 4.869 4.120 0.002 0.000 0.286 32 V C 0.111 176.263 176.094 0.097 0.000 1.034 32 V CA -0.039 62.303 62.300 0.070 0.000 0.893 32 V CB 1.708 33.461 31.823 -0.117 0.000 0.982 32 V HN 0.913 nan 8.190 nan 0.000 0.452 33 S N 2.740 118.549 115.700 0.181 0.000 2.541 33 S HA 0.456 4.927 4.470 0.002 0.000 0.271 33 S C 0.406 175.132 174.600 0.209 0.000 1.133 33 S CA -0.725 57.588 58.200 0.188 0.000 0.876 33 S CB 1.929 65.187 63.200 0.097 0.000 1.105 33 S HN 0.652 nan 8.310 nan 0.000 0.470 34 K N 1.244 121.734 120.400 0.150 0.000 2.296 34 K HA 0.198 4.519 4.320 0.002 0.000 0.200 34 K C 0.199 176.821 176.600 0.037 0.000 1.048 34 K CA 0.480 56.797 56.287 0.052 0.000 0.966 34 K CB -0.131 32.338 32.500 -0.052 0.000 0.754 34 K HN 0.486 nan 8.250 nan 0.000 0.466 35 S N 1.010 116.734 115.700 0.040 0.000 2.457 35 S HA 0.098 4.569 4.470 0.002 0.000 0.289 35 S C 1.091 175.706 174.600 0.025 0.000 1.163 35 S CA -0.497 57.717 58.200 0.024 0.000 1.078 35 S CB 1.704 64.914 63.200 0.017 0.000 0.987 35 S HN 0.257 nan 8.310 nan 0.000 0.482 36 S N 1.834 117.544 115.700 0.016 0.000 2.461 36 S HA -0.061 4.410 4.470 0.002 0.000 0.228 36 S C 1.737 176.339 174.600 0.003 0.000 1.005 36 S CA 0.802 59.007 58.200 0.008 0.000 0.942 36 S CB -0.232 62.971 63.200 0.005 0.000 0.776 36 S HN 0.571 nan 8.310 nan 0.000 0.514 37 S N 1.237 116.940 115.700 0.005 0.000 2.561 37 S HA -0.031 4.440 4.470 0.002 0.000 0.225 37 S C 1.380 175.983 174.600 0.004 0.000 0.977 37 S CA 0.815 59.017 58.200 0.003 0.000 0.926 37 S CB -0.586 62.616 63.200 0.003 0.000 0.769 37 S HN 0.595 nan 8.310 nan 0.000 0.533 38 D N -0.040 120.365 120.400 0.008 0.000 2.097 38 D HA 0.229 4.870 4.640 0.002 0.000 0.197 38 D C 1.050 177.354 176.300 0.006 0.000 0.984 38 D CA 1.519 55.525 54.000 0.010 0.000 0.826 38 D CB 0.041 40.852 40.800 0.018 0.000 0.973 38 D HN 0.539 nan 8.370 nan 0.000 0.460 39 G N -1.059 107.742 108.800 0.002 0.000 2.452 39 G HA2 0.060 4.021 3.960 0.002 0.000 0.224 39 G HA3 0.060 4.021 3.960 0.002 0.000 0.224 39 G C -1.426 173.463 174.900 -0.018 0.000 1.208 39 G CA -0.328 44.769 45.100 -0.004 0.000 0.946 39 G HN 0.164 nan 8.290 nan 0.000 0.481 40 K N 1.006 121.392 120.400 -0.024 0.000 2.187 40 K HA 0.462 4.783 4.320 0.002 0.000 0.242 40 K C -0.233 176.320 176.600 -0.079 0.000 1.179 40 K CA 0.059 56.312 56.287 -0.056 0.000 1.097 40 K CB 0.076 32.550 32.500 -0.044 0.000 1.634 40 K HN 0.674 nan 8.250 nan 0.000 0.335 41 T N -1.435 113.064 114.554 -0.091 0.000 2.916 41 T HA 0.517 4.868 4.350 0.002 0.000 0.292 41 T C -0.363 174.262 174.700 -0.125 0.000 1.055 41 T CA -0.855 61.218 62.100 -0.046 0.000 1.009 41 T CB 0.733 69.624 68.868 0.039 0.000 1.118 41 T HN 0.210 nan 8.240 nan 0.000 0.497 42 F N 1.087 121.061 119.950 0.039 0.000 2.375 42 F HA 0.460 4.988 4.527 0.001 0.000 0.333 42 F C 1.850 177.688 175.800 0.064 0.000 1.104 42 F CA -0.647 57.382 58.000 0.048 0.000 1.149 42 F CB 1.258 40.286 39.000 0.046 0.000 1.190 42 F HN 0.621 nan 8.300 nan 0.000 0.533 43 K N -0.079 120.470 120.400 0.248 0.000 2.186 43 K HA 0.019 4.340 4.320 0.002 0.000 0.202 43 K C 0.550 177.303 176.600 0.254 0.000 1.052 43 K CA 0.971 57.381 56.287 0.206 0.000 0.965 43 K CB 0.105 32.689 32.500 0.140 0.000 0.746 43 K HN 0.745 nan 8.250 nan 0.000 0.457 44 T N -2.704 111.986 114.554 0.227 0.000 2.908 44 T HA 0.376 4.727 4.350 0.002 0.000 0.290 44 T C 1.085 175.819 174.700 0.056 0.000 1.034 44 T CA -0.819 61.384 62.100 0.172 0.000 1.010 44 T CB 1.519 70.470 68.868 0.139 0.000 1.068 44 T HN -0.096 nan 8.240 nan 0.000 0.481 45 I N 1.585 122.128 120.570 -0.045 0.000 2.226 45 I HA -0.057 4.114 4.170 0.002 0.000 0.245 45 I C 3.025 179.091 176.117 -0.085 0.000 1.100 45 I CA 1.462 62.688 61.300 -0.123 0.000 1.374 45 I CB -0.739 37.160 38.000 -0.168 0.000 1.057 45 I HN 0.878 nan 8.210 nan 0.000 0.413 46 A N 0.824 123.623 122.820 -0.035 0.000 1.917 46 A HA -0.269 4.052 4.320 0.002 0.000 0.219 46 A C 1.957 179.499 177.584 -0.070 0.000 1.182 46 A CA 2.315 54.331 52.037 -0.036 0.000 0.633 46 A CB -0.650 18.351 19.000 0.003 0.000 0.819 46 A HN 0.357 nan 8.150 nan 0.000 0.448 47 D N -0.125 120.249 120.400 -0.043 0.000 2.117 47 D HA -0.019 4.622 4.640 0.002 0.000 0.197 47 D C 2.239 178.289 176.300 -0.417 0.000 0.987 47 D CA 1.501 55.473 54.000 -0.047 0.000 0.829 47 D CB -0.465 40.450 40.800 0.192 0.000 0.961 47 D HN 0.434 nan 8.370 nan 0.000 0.460 48 A N 0.609 123.037 122.820 -0.652 0.000 1.902 48 A HA -0.122 4.199 4.320 0.002 0.000 0.217 48 A C 2.362 179.669 177.584 -0.461 0.000 1.181 48 A CA 0.857 52.254 52.037 -1.067 0.000 0.623 48 A CB -0.682 17.966 19.000 -0.587 0.000 0.818 48 A HN 0.186 nan 8.150 nan 0.000 0.443 49 I N -0.186 120.232 120.570 -0.252 0.000 2.179 49 I HA -0.276 3.895 4.170 0.002 0.000 0.242 49 I C 2.938 178.894 176.117 -0.269 0.000 1.088 49 I CA 1.111 62.303 61.300 -0.179 0.000 1.357 49 I CB -0.330 37.613 38.000 -0.095 0.000 1.051 49 I HN 0.342 nan 8.210 nan 0.000 0.409 50 A N 0.567 123.258 122.820 -0.216 0.000 2.019 50 A HA -0.213 4.108 4.320 0.002 0.000 0.219 50 A C 2.413 179.878 177.584 -0.198 0.000 1.164 50 A CA 1.985 53.919 52.037 -0.171 0.000 0.644 50 A CB -0.775 18.170 19.000 -0.092 0.000 0.805 50 A HN 0.541 nan 8.150 nan 0.000 0.449 51 S N -0.147 115.407 115.700 -0.244 0.000 2.555 51 S HA 0.374 4.845 4.470 0.002 0.000 0.230 51 S C 0.975 175.418 174.600 -0.262 0.000 0.978 51 S CA 0.415 58.534 58.200 -0.134 0.000 0.934 51 S CB -0.763 62.438 63.200 0.001 0.000 0.766 51 S HN 0.939 nan 8.310 nan 0.000 0.533 52 A N 3.807 126.219 122.820 -0.681 0.000 2.488 52 A HA 0.486 4.806 4.320 0.002 0.000 0.249 52 A C -1.719 175.594 177.584 -0.451 0.000 1.083 52 A CA -1.304 50.044 52.037 -1.148 0.000 0.768 52 A CB -0.322 17.732 19.000 -1.576 0.000 1.017 52 A HN 0.457 nan 8.150 nan 0.000 0.496 53 P HA 0.253 nan 4.420 nan 0.000 0.269 53 P C -0.032 177.202 177.300 -0.109 0.000 1.209 53 P CA 0.082 63.122 63.100 -0.100 0.000 0.776 53 P CB 0.571 32.267 31.700 -0.006 0.000 0.876 54 A N 1.809 124.585 122.820 -0.073 0.000 2.511 54 A HA 0.513 4.834 4.320 0.002 0.000 0.242 54 A C 0.956 178.515 177.584 -0.040 0.000 1.069 54 A CA 1.084 53.084 52.037 -0.062 0.000 0.763 54 A CB -1.040 17.934 19.000 -0.044 0.000 1.001 54 A HN 0.944 nan 8.150 nan 0.000 0.498 55 G N 0.186 108.962 108.800 -0.039 0.000 2.270 55 G HA2 0.342 4.303 3.960 0.002 0.000 0.268 55 G HA3 0.342 4.303 3.960 0.002 0.000 0.268 55 G C 0.176 175.067 174.900 -0.015 0.000 1.312 55 G CA 0.457 45.545 45.100 -0.020 0.000 1.050 55 G HN 2.002 nan 8.290 nan 0.000 0.474 56 S N -1.180 114.523 115.700 0.005 0.000 2.960 56 S HA 0.421 4.892 4.470 0.002 0.000 0.256 56 S C 0.688 175.315 174.600 0.045 0.000 1.017 56 S CA 1.044 59.253 58.200 0.015 0.000 1.144 56 S CB -0.010 63.192 63.200 0.004 0.000 1.109 56 S HN 1.958 nan 8.310 nan 0.000 0.638 57 T N 2.284 116.872 114.554 0.057 0.000 2.926 57 T HA 0.377 4.728 4.350 0.002 0.000 0.307 57 T C -2.696 172.084 174.700 0.134 0.000 1.059 57 T CA -1.276 60.873 62.100 0.082 0.000 1.122 57 T CB -0.139 68.778 68.868 0.082 0.000 0.972 57 T HN 0.097 nan 8.240 nan 0.000 0.545 58 P HA 0.209 nan 4.420 nan 0.000 0.265 58 P C -1.179 176.274 177.300 0.254 0.000 1.193 58 P CA -0.195 63.029 63.100 0.206 0.000 0.765 58 P CB 0.110 31.870 31.700 0.099 0.000 0.823 59 F N 3.769 123.805 119.950 0.142 0.000 2.539 59 F HA 0.346 4.874 4.527 0.002 0.000 0.328 59 F C -0.965 174.910 175.800 0.124 0.000 1.148 59 F CA -0.739 57.315 58.000 0.089 0.000 0.940 59 F CB 1.471 40.493 39.000 0.036 0.000 1.194 59 F HN -0.010 nan 8.300 nan 0.000 0.438 60 V N 7.396 127.178 119.914 -0.220 0.000 2.409 60 V HA 0.469 4.590 4.120 0.002 0.000 0.291 60 V C -0.160 175.883 176.094 -0.086 0.000 1.020 60 V CA -0.696 61.576 62.300 -0.047 0.000 0.848 60 V CB 1.603 33.407 31.823 -0.032 0.000 0.990 60 V HN 0.557 nan 8.190 nan 0.000 0.430 61 I N 5.495 126.077 120.570 0.020 0.000 2.389 61 I HA 0.385 4.556 4.170 0.002 0.000 0.288 61 I C -0.565 175.505 176.117 -0.080 0.000 0.999 61 I CA -0.705 60.584 61.300 -0.019 0.000 1.129 61 I CB 1.824 39.837 38.000 0.022 0.000 1.288 61 I HN 0.439 nan 8.210 nan 0.000 0.444 62 L N 8.509 129.578 121.223 -0.255 0.000 2.305 62 L HA 0.500 4.841 4.340 0.002 0.000 0.281 62 L C -0.614 176.106 176.870 -0.250 0.000 1.085 62 L CA 0.293 54.855 54.840 -0.463 0.000 0.813 62 L CB 0.577 42.005 42.059 -1.051 0.000 1.157 62 L HN 0.402 nan 8.230 nan 0.000 0.436 63 I N 5.945 126.398 120.570 -0.194 0.000 2.390 63 I HA 0.323 4.494 4.170 0.002 0.000 0.283 63 I C -0.012 176.070 176.117 -0.058 0.000 1.016 63 I CA -0.832 60.373 61.300 -0.158 0.000 1.151 63 I CB 0.853 38.724 38.000 -0.214 0.000 1.293 63 I HN 0.495 nan 8.210 nan 0.000 0.458 64 K N 4.009 124.416 120.400 0.011 0.000 2.219 64 K HA 0.204 4.525 4.320 0.002 0.000 0.258 64 K C -0.058 176.645 176.600 0.172 0.000 1.008 64 K CA -0.558 55.769 56.287 0.067 0.000 0.928 64 K CB 0.488 33.026 32.500 0.065 0.000 0.983 64 K HN 0.423 nan 8.250 nan 0.000 0.484 65 N N 0.711 119.476 118.700 0.107 0.000 2.356 65 N HA 0.084 4.825 4.740 0.002 0.000 0.252 65 N C 0.393 175.955 175.510 0.087 0.000 1.241 65 N CA 0.870 53.981 53.050 0.102 0.000 0.861 65 N CB 0.465 38.980 38.487 0.046 0.000 1.075 65 N HN 0.737 nan 8.380 nan 0.000 0.461 66 G N -0.663 108.169 108.800 0.053 0.000 2.347 66 G HA2 0.169 4.130 3.960 0.002 0.000 0.303 66 G HA3 0.169 4.130 3.960 0.002 0.000 0.303 66 G C -1.667 173.101 174.900 -0.220 0.000 1.481 66 G CA -0.810 44.180 45.100 -0.183 0.000 0.914 66 G HN 0.316 nan 8.290 nan 0.000 0.638 67 V N 1.184 120.913 119.914 -0.309 0.000 2.333 67 V HA 0.441 4.562 4.120 0.002 0.000 0.274 67 V C -0.908 175.012 176.094 -0.290 0.000 1.028 67 V CA -0.498 61.702 62.300 -0.167 0.000 0.851 67 V CB 0.498 32.274 31.823 -0.077 0.000 1.000 67 V HN 0.542 nan 8.190 nan 0.000 0.456 68 Y N 3.143 123.460 120.300 0.028 0.000 2.434 68 Y HA 0.283 4.834 4.550 0.001 0.000 0.341 68 Y C 0.999 176.916 175.900 0.029 0.000 0.965 68 Y CA -0.436 57.682 58.100 0.031 0.000 1.205 68 Y CB 0.617 39.098 38.460 0.036 0.000 1.121 68 Y HN 0.610 nan 8.280 nan 0.000 0.507 69 N N 4.822 123.590 118.700 0.114 0.000 2.739 69 N HA 0.063 4.804 4.740 0.002 0.000 0.266 69 N C -1.008 174.554 175.510 0.087 0.000 1.168 69 N CA 0.094 53.192 53.050 0.079 0.000 1.055 69 N CB 0.164 38.677 38.487 0.044 0.000 1.393 69 N HN 0.757 nan 8.380 nan 0.000 0.514 70 E N 1.731 121.986 120.200 0.091 0.000 2.367 70 E HA 0.393 4.744 4.350 0.002 0.000 0.273 70 E C -0.957 175.665 176.600 0.036 0.000 0.903 70 E CA -0.836 55.605 56.400 0.069 0.000 0.764 70 E CB 2.245 31.997 29.700 0.087 0.000 1.252 70 E HN 0.340 nan 8.360 nan 0.000 0.446 71 R N 1.642 122.149 120.500 0.012 0.000 2.445 71 R HA 0.579 4.920 4.340 0.002 0.000 0.308 71 R C -0.761 175.536 176.300 -0.005 0.000 0.961 71 R CA -0.620 55.470 56.100 -0.015 0.000 0.862 71 R CB 1.209 31.468 30.300 -0.068 0.000 1.144 71 R HN 0.323 nan 8.270 nan 0.000 0.447 72 L N 1.454 122.671 121.223 -0.009 0.000 2.381 72 L HA 0.538 4.879 4.340 0.002 0.000 0.268 72 L C -0.394 176.454 176.870 -0.037 0.000 0.997 72 L CA -0.801 54.029 54.840 -0.018 0.000 0.818 72 L CB 2.575 44.624 42.059 -0.016 0.000 1.310 72 L HN 0.532 nan 8.230 nan 0.000 0.416 73 T N 3.641 118.169 114.554 -0.044 0.000 2.809 73 T HA 0.517 4.868 4.350 0.002 0.000 0.284 73 T C -0.315 174.328 174.700 -0.096 0.000 0.992 73 T CA -0.370 61.690 62.100 -0.067 0.000 0.957 73 T CB 1.219 70.067 68.868 -0.033 0.000 0.942 73 T HN 0.170 nan 8.240 nan 0.000 0.439 74 I N 4.598 125.075 120.570 -0.155 0.000 2.304 74 I HA 0.264 4.435 4.170 0.002 0.000 0.291 74 I C 1.539 177.571 176.117 -0.143 0.000 1.018 74 I CA -0.330 60.873 61.300 -0.162 0.000 1.260 74 I CB 0.657 38.483 38.000 -0.289 0.000 1.390 74 I HN 0.783 nan 8.210 nan 0.000 0.475 75 T N 2.373 116.866 114.554 -0.103 0.000 3.040 75 T HA 0.192 4.543 4.350 0.002 0.000 0.266 75 T C 0.801 175.453 174.700 -0.080 0.000 1.005 75 T CA -0.288 61.757 62.100 -0.092 0.000 0.906 75 T CB 0.459 69.281 68.868 -0.076 0.000 1.082 75 T HN 0.446 nan 8.240 nan 0.000 0.531 76 R N 2.130 122.584 120.500 -0.076 0.000 2.229 76 R HA 0.355 4.695 4.340 0.002 0.000 0.328 76 R C -0.770 175.500 176.300 -0.051 0.000 1.009 76 R CA -0.609 55.450 56.100 -0.069 0.000 0.864 76 R CB 0.445 30.689 30.300 -0.092 0.000 1.085 76 R HN 0.167 nan 8.270 nan 0.000 0.453 77 N N 2.745 121.416 118.700 -0.049 0.000 2.441 77 N HA -0.096 4.644 4.740 0.002 0.000 0.251 77 N C 0.243 175.733 175.510 -0.033 0.000 1.242 77 N CA 0.510 53.534 53.050 -0.042 0.000 0.898 77 N CB 0.259 38.723 38.487 -0.038 0.000 1.100 77 N HN 0.663 nan 8.380 nan 0.000 0.443 78 N N -0.338 118.327 118.700 -0.058 0.000 2.754 78 N HA -0.200 4.541 4.740 0.002 0.000 0.248 78 N C -1.263 174.120 175.510 -0.212 0.000 1.093 78 N CA 0.292 53.312 53.050 -0.050 0.000 0.699 78 N CB -1.126 37.419 38.487 0.097 0.000 1.016 78 N HN 0.531 nan 8.380 nan 0.000 0.552 79 L N 1.630 122.645 121.223 -0.346 0.000 2.307 79 L HA 0.508 4.849 4.340 0.002 0.000 0.282 79 L C -0.386 176.056 176.870 -0.713 0.000 1.051 79 L CA -0.411 54.283 54.840 -0.243 0.000 0.804 79 L CB 1.021 43.108 42.059 0.048 0.000 1.197 79 L HN 0.180 nan 8.230 nan 0.000 0.431 80 H N 6.351 125.365 119.070 -0.092 0.000 2.840 80 H HA 0.411 4.968 4.556 0.002 0.000 0.340 80 H C -1.201 174.015 175.328 -0.187 0.000 1.004 80 H CA -0.587 55.290 56.048 -0.285 0.000 1.288 80 H CB 1.489 31.139 29.762 -0.188 0.000 1.607 80 H HN 0.513 nan 8.280 nan 0.000 0.522 81 L N 2.606 123.710 121.223 -0.198 0.000 2.317 81 L HA 0.462 4.803 4.340 0.002 0.000 0.281 81 L C 0.187 177.015 176.870 -0.071 0.000 1.024 81 L CA -0.553 54.244 54.840 -0.071 0.000 0.810 81 L CB 1.828 43.891 42.059 0.007 0.000 1.240 81 L HN 0.325 nan 8.230 nan 0.000 0.427 82 K N 1.902 122.279 120.400 -0.038 0.000 2.545 82 K HA 0.514 4.835 4.320 0.002 0.000 0.252 82 K C -0.275 176.290 176.600 -0.058 0.000 0.948 82 K CA -0.447 55.822 56.287 -0.031 0.000 0.827 82 K CB 1.794 34.322 32.500 0.047 0.000 1.128 82 K HN 0.754 nan 8.250 nan 0.000 0.429 83 G N 1.879 110.660 108.800 -0.031 0.000 2.476 83 G HA2 0.013 3.974 3.960 0.002 0.000 0.269 83 G HA3 0.013 3.974 3.960 0.002 0.000 0.269 83 G C 0.432 175.320 174.900 -0.021 0.000 1.195 83 G CA -0.319 44.768 45.100 -0.021 0.000 0.843 83 G HN 0.899 nan 8.290 nan 0.000 0.545 84 E N -0.328 119.863 120.200 -0.016 0.000 2.110 84 E HA -0.063 4.288 4.350 0.002 0.000 0.193 84 E C 0.959 177.564 176.600 0.009 0.000 0.988 84 E CA 1.281 57.675 56.400 -0.010 0.000 0.804 84 E CB 0.082 29.783 29.700 0.000 0.000 0.745 84 E HN 0.492 nan 8.360 nan 0.000 0.458 85 S N -1.957 113.755 115.700 0.021 0.000 2.537 85 S HA 0.311 4.782 4.470 0.002 0.000 0.271 85 S C 0.067 174.686 174.600 0.032 0.000 1.148 85 S CA -0.915 57.299 58.200 0.023 0.000 0.868 85 S CB 1.656 64.869 63.200 0.022 0.000 1.115 85 S HN 0.184 nan 8.310 nan 0.000 0.461 86 R N 1.672 122.191 120.500 0.030 0.000 2.096 86 R HA -0.063 4.278 4.340 0.002 0.000 0.235 86 R C 1.651 177.973 176.300 0.036 0.000 1.127 86 R CA 2.005 58.127 56.100 0.038 0.000 0.968 86 R CB -0.574 29.747 30.300 0.035 0.000 0.861 86 R HN 0.854 nan 8.270 nan 0.000 0.440 87 N N -1.483 117.234 118.700 0.027 0.000 2.188 87 N HA -0.106 4.635 4.740 0.002 0.000 0.184 87 N C 1.455 176.981 175.510 0.026 0.000 1.018 87 N CA 1.040 54.103 53.050 0.022 0.000 0.858 87 N CB 0.006 38.501 38.487 0.015 0.000 0.989 87 N HN 0.323 nan 8.380 nan 0.000 0.426 88 G N -0.537 108.283 108.800 0.034 0.000 2.850 88 G HA2 0.339 4.299 3.960 0.002 0.000 0.211 88 G HA3 0.339 4.299 3.960 0.002 0.000 0.211 88 G C 0.035 174.976 174.900 0.068 0.000 1.124 88 G CA -0.090 45.033 45.100 0.038 0.000 0.769 88 G HN 0.248 nan 8.290 nan 0.000 0.535 89 A N 0.954 123.825 122.820 0.085 0.000 2.294 89 A HA 0.672 4.993 4.320 0.002 0.000 0.316 89 A C -0.896 176.774 177.584 0.143 0.000 1.359 89 A CA -0.281 51.840 52.037 0.140 0.000 0.956 89 A CB 0.810 19.872 19.000 0.102 0.000 1.155 89 A HN 0.197 nan 8.150 nan 0.000 0.544 90 V N 4.303 124.333 119.914 0.193 0.000 2.540 90 V HA 0.429 4.550 4.120 0.002 0.000 0.302 90 V C -0.338 175.889 176.094 0.221 0.000 1.035 90 V CA -0.309 62.084 62.300 0.155 0.000 0.873 90 V CB 1.662 33.540 31.823 0.092 0.000 0.992 90 V HN 0.736 nan 8.190 nan 0.000 0.428 91 I N 4.019 124.687 120.570 0.162 0.000 2.355 91 I HA 0.814 4.985 4.170 0.002 0.000 0.288 91 I C 0.152 176.334 176.117 0.109 0.000 0.999 91 I CA -0.364 61.029 61.300 0.156 0.000 1.163 91 I CB 1.612 39.682 38.000 0.117 0.000 1.316 91 I HN 0.718 nan 8.210 nan 0.000 0.454 92 A N 5.166 128.046 122.820 0.100 0.000 2.486 92 A HA 0.989 5.310 4.320 0.002 0.000 0.300 92 A C -1.091 176.526 177.584 0.054 0.000 1.048 92 A CA -0.481 51.597 52.037 0.069 0.000 0.696 92 A CB 1.918 20.953 19.000 0.060 0.000 1.278 92 A HN 0.845 nan 8.150 nan 0.000 0.405 93 A N 0.272 123.117 122.820 0.041 0.000 2.606 93 A HA 0.888 5.209 4.320 0.002 0.000 0.293 93 A C -0.577 177.027 177.584 0.033 0.000 1.082 93 A CA 0.045 52.095 52.037 0.022 0.000 0.685 93 A CB 1.179 20.170 19.000 -0.015 0.000 1.284 93 A HN 2.472 nan 8.150 nan 0.000 0.408 94 A N 1.126 123.969 122.820 0.039 0.000 2.277 94 A HA 0.760 5.081 4.320 0.002 0.000 0.318 94 A C -0.354 177.258 177.584 0.046 0.000 1.339 94 A CA -0.244 51.850 52.037 0.095 0.000 0.875 94 A CB 0.121 19.200 19.000 0.131 0.000 1.158 94 A HN 1.110 nan 8.150 nan 0.000 0.514 95 T N 1.505 116.064 114.554 0.008 0.000 3.109 95 T HA 0.620 4.971 4.350 0.002 0.000 0.311 95 T C -0.160 174.430 174.700 -0.182 0.000 1.011 95 T CA -0.035 61.980 62.100 -0.142 0.000 1.026 95 T CB 1.452 70.087 68.868 -0.389 0.000 1.047 95 T HN 1.135 nan 8.240 nan 0.000 0.448 96 A N 1.836 124.463 122.820 -0.322 0.000 2.269 96 A HA 0.906 5.227 4.320 0.002 0.000 0.319 96 A C 1.594 179.054 177.584 -0.206 0.000 1.110 96 A CA -0.201 51.516 52.037 -0.534 0.000 0.847 96 A CB 0.339 18.576 19.000 -1.272 0.000 1.161 96 A HN 1.053 nan 8.150 nan 0.000 0.497 97 A N 0.483 123.205 122.820 -0.163 0.000 1.940 97 A HA 0.061 4.382 4.320 0.002 0.000 0.219 97 A C 1.922 179.516 177.584 0.016 0.000 1.176 97 A CA 2.243 54.267 52.037 -0.021 0.000 0.631 97 A CB -0.996 17.979 19.000 -0.043 0.000 0.814 97 A HN 1.490 nan 8.150 nan 0.000 0.446 98 G N -1.343 107.422 108.800 -0.058 0.000 2.920 98 G HA2 0.246 4.207 3.960 0.002 0.000 0.208 98 G HA3 0.246 4.207 3.960 0.002 0.000 0.208 98 G C 0.550 175.469 174.900 0.033 0.000 1.159 98 G CA 0.607 45.699 45.100 -0.013 0.000 0.784 98 G HN 0.373 nan 8.290 nan 0.000 0.535 99 T N 1.667 116.261 114.554 0.067 0.000 2.916 99 T HA 0.303 4.654 4.350 0.002 0.000 0.303 99 T C 0.312 175.165 174.700 0.254 0.000 1.025 99 T CA 0.107 62.315 62.100 0.179 0.000 1.142 99 T CB 1.175 70.171 68.868 0.212 0.000 0.947 99 T HN -0.024 nan 8.240 nan 0.000 0.544 100 L N 3.588 124.904 121.223 0.155 0.000 2.312 100 L HA 0.412 4.753 4.340 0.002 0.000 0.281 100 L C 0.945 177.818 176.870 0.005 0.000 1.070 100 L CA -0.800 54.065 54.840 0.040 0.000 0.805 100 L CB 0.819 42.890 42.059 0.020 0.000 1.174 100 L HN 0.536 nan 8.230 nan 0.000 0.434 101 K N 0.948 121.205 120.400 -0.238 0.000 2.318 101 K HA 0.223 4.544 4.320 0.002 0.000 0.243 101 K C 1.189 177.718 176.600 -0.119 0.000 1.047 101 K CA -0.538 55.567 56.287 -0.303 0.000 0.937 101 K CB 0.552 32.673 32.500 -0.632 0.000 1.225 101 K HN 0.513 nan 8.250 nan 0.000 0.506 102 S N 1.552 117.195 115.700 -0.095 0.000 2.370 102 S HA -0.172 4.299 4.470 0.002 0.000 0.226 102 S C 1.215 175.781 174.600 -0.057 0.000 1.033 102 S CA 2.045 60.219 58.200 -0.044 0.000 1.011 102 S CB -0.469 62.714 63.200 -0.028 0.000 0.852 102 S HN 0.713 nan 8.310 nan 0.000 0.457 103 D N 0.150 120.495 120.400 -0.091 0.000 2.363 103 D HA 0.239 4.880 4.640 0.002 0.000 0.226 103 D C 1.227 177.485 176.300 -0.070 0.000 1.020 103 D CA 0.726 54.681 54.000 -0.076 0.000 0.892 103 D CB -0.688 40.060 40.800 -0.087 0.000 0.900 103 D HN 0.419 nan 8.370 nan 0.000 0.531 104 G N -0.124 108.631 108.800 -0.076 0.000 2.176 104 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 104 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 104 G C 0.347 175.205 174.900 -0.071 0.000 0.979 104 G CA 0.371 45.437 45.100 -0.056 0.000 0.641 104 G HN 0.852 nan 8.290 nan 0.000 0.530 105 S N -0.359 115.273 115.700 -0.114 0.000 2.616 105 S HA 0.717 5.188 4.470 0.002 0.000 0.277 105 S C 0.169 174.673 174.600 -0.160 0.000 1.234 105 S CA -0.545 57.584 58.200 -0.118 0.000 1.028 105 S CB 1.959 65.084 63.200 -0.125 0.000 0.988 105 S HN 0.418 nan 8.310 nan 0.000 0.522 106 K N 0.964 121.308 120.400 -0.093 0.000 2.295 106 K HA 0.093 4.414 4.320 0.002 0.000 0.270 106 K C 0.122 176.685 176.600 -0.062 0.000 1.011 106 K CA -0.173 56.087 56.287 -0.045 0.000 0.953 106 K CB 0.407 32.913 32.500 0.011 0.000 0.956 106 K HN 0.785 nan 8.250 nan 0.000 0.477 107 W N 1.585 122.880 121.300 -0.007 0.000 2.363 107 W HA -0.108 4.553 4.660 0.002 0.000 0.296 107 W C 1.129 177.652 176.519 0.007 0.000 1.212 107 W CA 1.658 59.005 57.345 0.002 0.000 1.260 107 W CB -0.176 29.282 29.460 -0.003 0.000 1.131 107 W HN 0.960 nan 8.180 nan 0.000 0.530 108 G N -0.615 108.313 108.800 0.213 0.000 2.795 108 G HA2 -0.276 3.685 3.960 0.002 0.000 0.664 108 G HA3 -0.276 3.685 3.960 0.002 0.000 0.664 108 G C 0.414 175.389 174.900 0.125 0.000 1.381 108 G CA -0.271 44.909 45.100 0.134 0.000 0.853 108 G HN 0.032 nan 8.290 nan 0.000 0.545 109 T N 1.062 115.667 114.554 0.085 0.000 2.643 109 T HA 0.049 4.400 4.350 0.002 0.000 0.264 109 T C 2.979 177.746 174.700 0.113 0.000 1.045 109 T CA 3.248 65.385 62.100 0.062 0.000 1.155 109 T CB -0.680 68.190 68.868 0.004 0.000 0.863 109 T HN 1.702 nan 8.240 nan 0.000 0.420 110 A N 1.428 124.327 122.820 0.132 0.000 1.892 110 A HA 0.026 4.347 4.320 0.002 0.000 0.218 110 A C 2.603 180.239 177.584 0.087 0.000 1.188 110 A CA 1.992 53.991 52.037 -0.065 0.000 0.631 110 A CB -1.402 17.585 19.000 -0.023 0.000 0.822 110 A HN 0.541 nan 8.150 nan 0.000 0.447 111 G N -0.514 108.401 108.800 0.192 0.000 2.509 111 G HA2 -0.057 3.904 3.960 0.002 0.000 0.218 111 G HA3 -0.057 3.904 3.960 0.002 0.000 0.218 111 G C 1.695 176.698 174.900 0.172 0.000 1.124 111 G CA 1.419 46.707 45.100 0.314 0.000 0.776 111 G HN 0.886 nan 8.290 nan 0.000 0.547 112 S N -0.488 115.257 115.700 0.074 0.000 2.522 112 S HA 0.175 4.646 4.470 0.002 0.000 0.227 112 S C 1.272 175.815 174.600 -0.096 0.000 0.986 112 S CA 0.457 58.607 58.200 -0.084 0.000 0.929 112 S CB -0.069 63.104 63.200 -0.044 0.000 0.769 112 S HN 0.141 nan 8.310 nan 0.000 0.529 113 S N 1.243 116.944 115.700 0.001 0.000 2.549 113 S HA 0.199 4.670 4.470 0.002 0.000 0.286 113 S C 1.190 175.785 174.600 -0.008 0.000 1.314 113 S CA -0.102 58.130 58.200 0.052 0.000 1.062 113 S CB 0.509 63.814 63.200 0.174 0.000 0.865 113 S HN 0.508 nan 8.310 nan 0.000 0.498 114 T N 5.130 119.691 114.554 0.011 0.000 2.737 114 T HA 0.120 4.471 4.350 0.002 0.000 0.265 114 T C 0.550 175.257 174.700 0.011 0.000 1.038 114 T CA 1.036 63.135 62.100 -0.002 0.000 1.144 114 T CB -0.095 68.788 68.868 0.026 0.000 0.866 114 T HN 0.582 nan 8.240 nan 0.000 0.434 115 I N 1.265 121.857 120.570 0.036 0.000 2.436 115 I HA 0.292 4.463 4.170 0.002 0.000 0.289 115 I C -0.754 175.370 176.117 0.011 0.000 1.010 115 I CA -0.537 60.770 61.300 0.012 0.000 1.098 115 I CB 2.316 40.330 38.000 0.022 0.000 1.266 115 I HN -0.054 nan 8.210 nan 0.000 0.434 116 T N 6.584 121.112 114.554 -0.043 0.000 2.786 116 T HA 0.488 4.839 4.350 0.002 0.000 0.283 116 T C -0.163 174.400 174.700 -0.229 0.000 0.992 116 T CA -0.389 61.656 62.100 -0.092 0.000 0.954 116 T CB 1.078 69.928 68.868 -0.030 0.000 0.934 116 T HN 0.166 nan 8.240 nan 0.000 0.440 117 I N 3.332 123.719 120.570 -0.305 0.000 2.307 117 I HA 0.306 4.477 4.170 0.002 0.000 0.289 117 I C 0.584 176.507 176.117 -0.322 0.000 1.021 117 I CA -0.331 60.751 61.300 -0.363 0.000 1.224 117 I CB 0.761 38.546 38.000 -0.358 0.000 1.376 117 I HN 0.568 nan 8.210 nan 0.000 0.470 118 S N 4.821 120.362 115.700 -0.264 0.000 2.668 118 S HA 0.654 5.125 4.470 0.002 0.000 0.244 118 S C 0.274 174.776 174.600 -0.163 0.000 1.140 118 S CA -0.410 57.658 58.200 -0.219 0.000 1.134 118 S CB 0.738 63.823 63.200 -0.191 0.000 0.954 118 S HN 0.766 nan 8.310 nan 0.000 0.490 119 A N 1.260 123.985 122.820 -0.158 0.000 2.594 119 A HA 0.756 5.077 4.320 0.002 0.000 0.291 119 A C -1.025 176.497 177.584 -0.104 0.000 1.105 119 A CA -0.895 51.074 52.037 -0.114 0.000 0.694 119 A CB 1.276 20.221 19.000 -0.091 0.000 1.291 119 A HN 0.270 nan 8.150 nan 0.000 0.410 120 K N 0.744 121.086 120.400 -0.095 0.000 2.087 120 K HA 0.441 4.762 4.320 0.002 0.000 0.255 120 K C -0.886 175.659 176.600 -0.093 0.000 0.988 120 K CA -0.441 55.775 56.287 -0.118 0.000 0.915 120 K CB 0.459 32.885 32.500 -0.124 0.000 1.043 120 K HN 0.645 nan 8.250 nan 0.000 0.457 121 D N 1.037 121.358 120.400 -0.132 0.000 2.772 121 D HA -0.235 4.406 4.640 0.002 0.000 0.233 121 D C -0.630 175.628 176.300 -0.070 0.000 1.143 121 D CA 0.899 54.861 54.000 -0.063 0.000 0.700 121 D CB -1.128 39.673 40.800 0.001 0.000 1.076 121 D HN 0.321 nan 8.370 nan 0.000 0.430 122 F N 1.728 121.542 119.950 -0.226 0.000 2.429 122 F HA 0.328 4.856 4.527 0.002 0.000 0.348 122 F C 0.656 176.307 175.800 -0.248 0.000 1.109 122 F CA -0.217 57.601 58.000 -0.302 0.000 1.232 122 F CB 0.930 39.783 39.000 -0.244 0.000 1.157 122 F HN -0.037 nan 8.300 nan 0.000 0.564 123 S N 4.547 119.582 115.700 -1.108 0.000 2.548 123 S HA 0.913 5.384 4.470 0.002 0.000 0.286 123 S C -1.159 172.704 174.600 -1.229 0.000 1.098 123 S CA -0.569 57.103 58.200 -0.880 0.000 0.930 123 S CB 1.534 64.617 63.200 -0.195 0.000 1.070 123 S HN 1.149 nan 8.310 nan 0.000 0.480 124 A N 1.676 124.022 122.820 -0.789 0.000 2.371 124 A HA 0.812 5.133 4.320 0.002 0.000 0.311 124 A C -0.770 176.690 177.584 -0.206 0.000 1.068 124 A CA -0.662 51.184 52.037 -0.318 0.000 0.744 124 A CB 1.777 20.871 19.000 0.157 0.000 1.239 124 A HN 0.894 nan 8.150 nan 0.000 0.435 125 Q N 1.169 120.890 119.800 -0.131 0.000 2.372 125 Q HA 0.547 4.888 4.340 0.002 0.000 0.273 125 Q C -0.708 175.274 176.000 -0.029 0.000 1.078 125 Q CA -0.326 55.412 55.803 -0.108 0.000 0.806 125 Q CB 1.698 30.350 28.738 -0.144 0.000 1.332 125 Q HN 1.091 nan 8.270 nan 0.000 0.435 126 S N 1.310 117.006 115.700 -0.008 0.000 3.628 126 S HA -0.196 4.275 4.470 0.002 0.000 0.373 126 S C -0.764 173.855 174.600 0.032 0.000 0.968 126 S CA 1.244 59.452 58.200 0.013 0.000 1.215 126 S CB -1.899 61.303 63.200 0.004 0.000 0.912 126 S HN 0.558 nan 8.310 nan 0.000 0.495 127 L N -3.587 117.669 121.223 0.057 0.000 2.671 127 L HA 0.951 5.291 4.340 0.002 0.000 0.259 127 L C -0.360 176.566 176.870 0.092 0.000 1.021 127 L CA -0.749 54.136 54.840 0.074 0.000 0.871 127 L CB 1.424 43.530 42.059 0.077 0.000 1.472 127 L HN -0.048 nan 8.230 nan 0.000 0.410 128 T N 1.777 116.385 114.554 0.090 0.000 2.823 128 T HA 0.795 5.146 4.350 0.002 0.000 0.279 128 T C -0.392 174.365 174.700 0.095 0.000 0.998 128 T CA -0.042 62.108 62.100 0.082 0.000 0.994 128 T CB 1.061 69.964 68.868 0.058 0.000 0.960 128 T HN 0.533 nan 8.240 nan 0.000 0.448 129 I N 3.492 124.116 120.570 0.090 0.000 2.389 129 I HA 0.483 4.654 4.170 0.002 0.000 0.288 129 I C 0.120 176.273 176.117 0.059 0.000 0.999 129 I CA -0.805 60.548 61.300 0.088 0.000 1.129 129 I CB 1.402 39.466 38.000 0.106 0.000 1.288 129 I HN 0.331 nan 8.210 nan 0.000 0.444 130 R N 3.907 124.440 120.500 0.055 0.000 2.670 130 R HA 0.430 4.771 4.340 0.002 0.000 0.289 130 R C -0.731 175.599 176.300 0.050 0.000 0.965 130 R CA -1.014 55.109 56.100 0.038 0.000 0.899 130 R CB 2.013 32.331 30.300 0.031 0.000 1.173 130 R HN 0.449 nan 8.270 nan 0.000 0.456 131 N N 1.594 120.329 118.700 0.057 0.000 2.437 131 N HA 0.073 4.814 4.740 0.002 0.000 0.259 131 N C -0.770 174.818 175.510 0.129 0.000 0.983 131 N CA -0.140 52.964 53.050 0.090 0.000 0.937 131 N CB 1.308 39.858 38.487 0.105 0.000 1.122 131 N HN 0.509 nan 8.380 nan 0.000 0.499 132 D N 2.207 122.685 120.400 0.130 0.000 2.325 132 D HA -0.006 4.635 4.640 0.002 0.000 0.225 132 D C 0.061 176.473 176.300 0.188 0.000 1.096 132 D CA -0.096 53.985 54.000 0.135 0.000 0.844 132 D CB -0.348 40.503 40.800 0.086 0.000 0.925 132 D HN 0.460 nan 8.370 nan 0.000 0.513 133 F N 2.295 122.308 119.950 0.104 0.000 2.593 133 F HA -0.055 4.473 4.527 0.001 0.000 0.393 133 F C 0.730 176.630 175.800 0.167 0.000 1.037 133 F CA -0.414 57.654 58.000 0.114 0.000 1.195 133 F CB 0.442 39.509 39.000 0.112 0.000 1.034 133 F HN -0.241 nan 8.300 nan 0.000 0.552 134 D N 7.227 127.282 120.400 -0.574 0.000 2.508 134 D HA -0.063 4.578 4.640 0.002 0.000 0.224 134 D C 1.090 176.875 176.300 -0.858 0.000 1.171 134 D CA 0.007 53.715 54.000 -0.486 0.000 1.006 134 D CB -0.462 40.161 40.800 -0.296 0.000 1.073 134 D HN 0.605 nan 8.370 nan 0.000 0.513 135 F N 4.333 123.706 119.950 -0.963 0.000 2.065 135 F HA -0.095 4.433 4.527 0.002 0.000 0.298 135 F C -1.066 174.364 175.800 -0.617 0.000 1.112 135 F CA 1.168 58.690 58.000 -0.796 0.000 1.212 135 F CB -0.845 37.781 39.000 -0.624 0.000 0.975 135 F HN 0.289 nan 8.300 nan 0.000 0.476 136 P HA -0.166 nan 4.420 nan 0.000 0.215 136 P C 1.529 178.595 177.300 -0.390 0.000 1.153 136 P CA 2.380 65.210 63.100 -0.450 0.000 0.853 136 P CB -0.367 31.182 31.700 -0.251 0.000 0.788 137 A N -0.382 122.229 122.820 -0.348 0.000 1.902 137 A HA -0.263 4.058 4.320 0.002 0.000 0.217 137 A C 2.285 179.696 177.584 -0.289 0.000 1.181 137 A CA 2.234 54.114 52.037 -0.262 0.000 0.623 137 A CB -1.875 16.997 19.000 -0.213 0.000 0.818 137 A HN 0.180 nan 8.150 nan 0.000 0.443 138 N N -0.610 117.848 118.700 -0.404 0.000 2.069 138 N HA -0.197 4.544 4.740 0.002 0.000 0.191 138 N C 1.880 177.203 175.510 -0.312 0.000 1.031 138 N CA 1.843 54.702 53.050 -0.318 0.000 0.852 138 N CB -0.171 38.131 38.487 -0.309 0.000 1.018 138 N HN 0.396 nan 8.380 nan 0.000 0.423 139 Q N -0.255 119.251 119.800 -0.491 0.000 2.167 139 Q HA 0.026 4.367 4.340 0.002 0.000 0.202 139 Q C 1.900 177.750 176.000 -0.250 0.000 0.970 139 Q CA 1.241 56.792 55.803 -0.420 0.000 0.855 139 Q CB -0.473 27.905 28.738 -0.600 0.000 0.911 139 Q HN 0.543 nan 8.270 nan 0.000 0.438 140 A N 0.975 123.658 122.820 -0.229 0.000 2.119 140 A HA -0.061 4.260 4.320 0.002 0.000 0.217 140 A C 0.840 178.358 177.584 -0.111 0.000 1.153 140 A CA 0.256 52.205 52.037 -0.147 0.000 0.692 140 A CB -0.110 18.812 19.000 -0.130 0.000 0.799 140 A HN 0.134 nan 8.150 nan 0.000 0.458 141 K N 1.340 121.670 120.400 -0.117 0.000 2.414 141 K HA 0.221 4.541 4.320 0.002 0.000 0.272 141 K C 0.020 176.582 176.600 -0.064 0.000 0.993 141 K CA -0.159 56.081 56.287 -0.080 0.000 0.964 141 K CB 0.397 32.854 32.500 -0.071 0.000 0.925 141 K HN 0.237 nan 8.250 nan 0.000 0.487 142 S N 2.287 117.960 115.700 -0.045 0.000 2.560 142 S HA -0.046 4.425 4.470 0.002 0.000 0.284 142 S C 0.640 175.222 174.600 -0.031 0.000 1.327 142 S CA -0.520 57.659 58.200 -0.035 0.000 1.055 142 S CB 0.516 63.701 63.200 -0.026 0.000 0.868 142 S HN 0.524 nan 8.310 nan 0.000 0.506 143 D N 1.963 122.347 120.400 -0.027 0.000 2.221 143 D HA -0.101 4.540 4.640 0.002 0.000 0.204 143 D C 1.971 178.263 176.300 -0.014 0.000 0.982 143 D CA 1.554 55.542 54.000 -0.021 0.000 0.857 143 D CB -0.327 40.462 40.800 -0.017 0.000 0.934 143 D HN 0.616 nan 8.370 nan 0.000 0.475 144 S N -0.389 115.304 115.700 -0.012 0.000 2.562 144 S HA -0.077 4.394 4.470 0.002 0.000 0.221 144 S C 0.698 175.294 174.600 -0.006 0.000 0.975 144 S CA -0.295 57.900 58.200 -0.008 0.000 0.918 144 S CB 0.135 63.330 63.200 -0.007 0.000 0.772 144 S HN -0.040 nan 8.310 nan 0.000 0.531 145 D N 3.113 123.507 120.400 -0.009 0.000 2.363 145 D HA 0.105 4.746 4.640 0.002 0.000 0.263 145 D C 1.282 177.582 176.300 -0.000 0.000 1.258 145 D CA 0.420 54.416 54.000 -0.007 0.000 0.907 145 D CB 1.254 42.046 40.800 -0.014 0.000 1.107 145 D HN 0.371 nan 8.370 nan 0.000 0.495 146 S N 1.699 117.402 115.700 0.005 0.000 2.507 146 S HA -0.172 4.299 4.470 0.002 0.000 0.235 146 S C 1.668 176.278 174.600 0.018 0.000 0.988 146 S CA 0.953 59.159 58.200 0.010 0.000 0.944 146 S CB -0.201 63.005 63.200 0.010 0.000 0.762 146 S HN 0.399 nan 8.310 nan 0.000 0.526 147 S N 0.244 115.955 115.700 0.019 0.000 2.558 147 S HA 0.207 4.678 4.470 0.002 0.000 0.217 147 S C 0.522 175.147 174.600 0.041 0.000 0.975 147 S CA -0.428 57.791 58.200 0.033 0.000 0.912 147 S CB -0.453 62.765 63.200 0.031 0.000 0.776 147 S HN 0.514 nan 8.310 nan 0.000 0.526 148 K N 1.786 122.200 120.400 0.023 0.000 2.378 148 K HA 0.260 4.581 4.320 0.002 0.000 0.288 148 K C -0.759 175.866 176.600 0.041 0.000 1.057 148 K CA -0.237 56.062 56.287 0.020 0.000 0.971 148 K CB 0.123 32.617 32.500 -0.010 0.000 0.975 148 K HN 0.369 nan 8.250 nan 0.000 0.475 149 I N 5.346 125.966 120.570 0.083 0.000 2.395 149 I HA 0.021 4.192 4.170 0.002 0.000 0.289 149 I C 1.106 177.262 176.117 0.064 0.000 1.023 149 I CA -0.059 61.290 61.300 0.082 0.000 1.350 149 I CB 1.356 39.423 38.000 0.113 0.000 1.409 149 I HN 0.675 nan 8.210 nan 0.000 0.507 150 K N 2.693 123.116 120.400 0.038 0.000 2.202 150 K HA 0.039 4.360 4.320 0.002 0.000 0.201 150 K C -0.216 176.406 176.600 0.036 0.000 1.051 150 K CA 0.474 56.783 56.287 0.036 0.000 0.977 150 K CB 0.218 32.732 32.500 0.024 0.000 0.792 150 K HN 0.533 nan 8.250 nan 0.000 0.469 151 D N 1.895 122.300 120.400 0.008 0.000 2.508 151 D HA -0.002 4.639 4.640 0.002 0.000 0.224 151 D C 0.487 176.749 176.300 -0.063 0.000 1.171 151 D CA 0.338 54.326 54.000 -0.020 0.000 1.006 151 D CB 0.957 41.742 40.800 -0.025 0.000 1.073 151 D HN 0.205 nan 8.370 nan 0.000 0.513 152 T N -1.561 112.999 114.554 0.010 0.000 3.129 152 T HA 0.005 4.356 4.350 0.002 0.000 0.251 152 T C 0.799 175.505 174.700 0.009 0.000 1.117 152 T CA -0.387 61.767 62.100 0.090 0.000 1.034 152 T CB 0.039 69.186 68.868 0.464 0.000 0.968 152 T HN 0.026 nan 8.240 nan 0.000 0.526 153 Q N 1.671 121.415 119.800 -0.094 0.000 2.315 153 Q HA 0.520 4.861 4.340 0.002 0.000 0.289 153 Q C -0.258 175.666 176.000 -0.125 0.000 1.044 153 Q CA 0.451 56.172 55.803 -0.137 0.000 0.920 153 Q CB 0.387 29.000 28.738 -0.208 0.000 1.214 153 Q HN 0.530 nan 8.270 nan 0.000 0.392 154 A N 2.452 125.251 122.820 -0.036 0.000 2.768 154 A HA 0.437 4.758 4.320 0.002 0.000 0.298 154 A C -1.003 176.624 177.584 0.072 0.000 1.159 154 A CA -0.706 51.333 52.037 0.004 0.000 0.783 154 A CB 0.601 19.668 19.000 0.111 0.000 1.333 154 A HN 0.454 nan 8.150 nan 0.000 0.412 155 V N 2.018 121.977 119.914 0.075 0.000 2.555 155 V HA 0.347 4.468 4.120 0.002 0.000 0.286 155 V C 1.510 177.671 176.094 0.111 0.000 1.044 155 V CA 0.800 63.184 62.300 0.141 0.000 1.026 155 V CB 0.963 32.905 31.823 0.198 0.000 0.981 155 V HN 1.007 nan 8.190 nan 0.000 0.480 156 A N 4.968 127.857 122.820 0.115 0.000 1.861 156 A HA 0.298 4.619 4.320 0.002 0.000 0.212 156 A C 0.567 178.208 177.584 0.095 0.000 1.199 156 A CA 0.879 52.967 52.037 0.086 0.000 0.613 156 A CB 0.016 19.055 19.000 0.064 0.000 0.846 156 A HN 0.637 nan 8.150 nan 0.000 0.446 157 L N -1.493 119.799 121.223 0.116 0.000 2.410 157 L HA 0.628 4.969 4.340 0.002 0.000 0.270 157 L C -1.692 175.298 176.870 0.199 0.000 0.983 157 L CA -0.804 54.103 54.840 0.111 0.000 0.822 157 L CB 2.048 44.125 42.059 0.030 0.000 1.285 157 L HN 0.274 nan 8.230 nan 0.000 0.409 158 Y N 5.348 125.654 120.300 0.009 0.000 2.326 158 Y HA 0.662 5.213 4.550 0.001 0.000 0.329 158 Y C -1.429 174.420 175.900 -0.086 0.000 0.973 158 Y CA -1.461 56.614 58.100 -0.042 0.000 1.162 158 Y CB 1.603 40.026 38.460 -0.062 0.000 1.147 158 Y HN 0.348 nan 8.280 nan 0.000 0.456 159 V N 6.938 126.815 119.914 -0.062 0.000 2.350 159 V HA 0.329 4.450 4.120 0.002 0.000 0.276 159 V C 0.540 176.356 176.094 -0.463 0.000 1.028 159 V CA -0.294 61.883 62.300 -0.206 0.000 0.860 159 V CB 0.883 32.735 31.823 0.048 0.000 0.990 159 V HN 0.896 nan 8.190 nan 0.000 0.453 160 T N 2.006 116.153 114.554 -0.678 0.000 2.810 160 T HA 0.288 4.639 4.350 0.002 0.000 0.277 160 T C 1.069 175.595 174.700 -0.291 0.000 0.973 160 T CA -0.592 61.105 62.100 -0.672 0.000 0.949 160 T CB 0.759 69.228 68.868 -0.665 0.000 1.075 160 T HN 0.571 nan 8.240 nan 0.000 0.537 161 K N 0.270 120.554 120.400 -0.193 0.000 2.360 161 K HA -0.034 4.287 4.320 0.002 0.000 0.201 161 K C 1.845 178.376 176.600 -0.116 0.000 1.046 161 K CA 1.018 57.239 56.287 -0.110 0.000 0.940 161 K CB -0.211 32.247 32.500 -0.070 0.000 0.748 161 K HN 0.432 nan 8.250 nan 0.000 0.465 162 S N 0.264 115.874 115.700 -0.150 0.000 2.577 162 S HA 0.068 4.539 4.470 0.002 0.000 0.219 162 S C 1.084 175.596 174.600 -0.147 0.000 0.962 162 S CA 0.014 58.133 58.200 -0.135 0.000 0.921 162 S CB 0.872 63.993 63.200 -0.132 0.000 0.789 162 S HN 0.455 nan 8.310 nan 0.000 0.497 163 G N 1.168 109.871 108.800 -0.160 0.000 3.936 163 G HA2 0.190 4.151 3.960 0.002 0.000 0.296 163 G HA3 0.190 4.151 3.960 0.002 0.000 0.296 163 G C -0.401 174.410 174.900 -0.148 0.000 1.121 163 G CA -0.405 44.602 45.100 -0.155 0.000 0.899 163 G HN 0.227 nan 8.290 nan 0.000 0.542 164 D N 1.091 121.387 120.400 -0.174 0.000 2.449 164 D HA 0.057 4.698 4.640 0.002 0.000 0.236 164 D C 1.014 177.060 176.300 -0.424 0.000 1.149 164 D CA 0.304 54.155 54.000 -0.248 0.000 0.878 164 D CB 0.320 40.988 40.800 -0.220 0.000 1.198 164 D HN 0.321 nan 8.370 nan 0.000 0.446 165 R N 0.231 120.283 120.500 -0.748 0.000 3.261 165 R HA -0.133 4.208 4.340 0.002 0.000 0.257 165 R C -0.945 174.902 176.300 -0.754 0.000 1.014 165 R CA 0.575 55.721 56.100 -1.591 0.000 0.681 165 R CB -2.240 27.068 30.300 -1.653 0.000 1.155 165 R HN 0.367 nan 8.270 nan 0.000 0.424 166 A N 1.469 124.099 122.820 -0.316 0.000 2.260 166 A HA 0.522 4.843 4.320 0.002 0.000 0.308 166 A C -0.925 176.735 177.584 0.127 0.000 1.254 166 A CA -0.410 51.622 52.037 -0.008 0.000 0.874 166 A CB 0.602 19.694 19.000 0.153 0.000 1.153 166 A HN 0.334 nan 8.150 nan 0.000 0.527 167 Y N 2.725 122.863 120.300 -0.270 0.000 2.341 167 Y HA 0.668 5.219 4.550 0.001 0.000 0.338 167 Y C -1.827 173.645 175.900 -0.713 0.000 0.965 167 Y CA -2.089 55.888 58.100 -0.204 0.000 1.108 167 Y CB 1.128 39.651 38.460 0.104 0.000 1.180 167 Y HN 0.524 nan 8.280 nan 0.000 0.458 168 F N 5.640 125.475 119.950 -0.193 0.000 2.496 168 F HA 0.455 4.983 4.527 0.001 0.000 0.341 168 F C -0.235 175.365 175.800 -0.333 0.000 1.134 168 F CA -0.810 57.018 58.000 -0.287 0.000 0.968 168 F CB 1.654 40.529 39.000 -0.210 0.000 1.205 168 F HN 0.302 nan 8.300 nan 0.000 0.436 169 K N 2.327 122.541 120.400 -0.310 0.000 2.323 169 K HA 0.338 4.659 4.320 0.002 0.000 0.259 169 K C -0.551 176.002 176.600 -0.080 0.000 0.947 169 K CA -0.488 55.650 56.287 -0.248 0.000 0.819 169 K CB 1.127 33.364 32.500 -0.439 0.000 1.109 169 K HN 0.593 nan 8.250 nan 0.000 0.429 170 D N 1.943 122.341 120.400 -0.005 0.000 2.697 170 D HA -0.149 4.492 4.640 0.002 0.000 0.238 170 D C -1.579 174.754 176.300 0.055 0.000 1.152 170 D CA 0.672 54.688 54.000 0.027 0.000 0.666 170 D CB -0.623 40.182 40.800 0.007 0.000 1.037 170 D HN 0.137 nan 8.370 nan 0.000 0.423 171 V N 0.616 120.593 119.914 0.105 0.000 2.628 171 V HA 0.654 4.775 4.120 0.002 0.000 0.306 171 V C 0.351 176.522 176.094 0.129 0.000 1.045 171 V CA -0.383 62.003 62.300 0.143 0.000 0.905 171 V CB 1.987 33.961 31.823 0.252 0.000 0.997 171 V HN 0.277 nan 8.190 nan 0.000 0.436 172 S N 4.832 120.591 115.700 0.099 0.000 2.454 172 S HA 0.751 5.222 4.470 0.002 0.000 0.306 172 S C -1.003 173.633 174.600 0.059 0.000 1.100 172 S CA -0.575 57.663 58.200 0.065 0.000 1.087 172 S CB 0.548 63.769 63.200 0.035 0.000 1.019 172 S HN 0.547 nan 8.310 nan 0.000 0.480 173 L N 4.914 126.159 121.223 0.036 0.000 2.325 173 L HA 0.647 4.988 4.340 0.002 0.000 0.281 173 L C -0.998 175.851 176.870 -0.035 0.000 1.004 173 L CA -0.942 53.909 54.840 0.019 0.000 0.823 173 L CB 1.877 43.951 42.059 0.025 0.000 1.236 173 L HN 0.363 nan 8.230 nan 0.000 0.415 174 V N 2.288 122.176 119.914 -0.044 0.000 2.448 174 V HA 0.939 5.060 4.120 0.002 0.000 0.295 174 V C 0.353 176.377 176.094 -0.117 0.000 1.025 174 V CA -0.241 61.990 62.300 -0.115 0.000 0.859 174 V CB 1.501 33.265 31.823 -0.097 0.000 0.988 174 V HN 0.974 nan 8.190 nan 0.000 0.431 175 G N 2.562 111.223 108.800 -0.231 0.000 2.489 175 G HA2 0.493 4.454 3.960 0.002 0.000 0.305 175 G HA3 0.493 4.454 3.960 0.002 0.000 0.305 175 G C -1.319 173.328 174.900 -0.421 0.000 1.311 175 G CA -0.217 44.771 45.100 -0.187 0.000 0.813 175 G HN 0.376 nan 8.290 nan 0.000 0.480 176 Y N -0.334 119.919 120.300 -0.078 0.000 2.893 176 Y HA 0.444 4.995 4.550 0.002 0.000 0.195 176 Y C 1.457 177.226 175.900 -0.218 0.000 0.964 176 Y CA 0.195 58.171 58.100 -0.206 0.000 1.596 176 Y CB -0.091 38.202 38.460 -0.279 0.000 1.247 176 Y HN 0.459 nan 8.280 nan 0.000 0.464 177 Q N 0.908 120.660 119.800 -0.081 0.000 2.304 177 Q HA 0.422 4.763 4.340 0.002 0.000 0.260 177 Q C -0.012 175.945 176.000 -0.070 0.000 0.965 177 Q CA 0.447 56.174 55.803 -0.127 0.000 0.898 177 Q CB 0.777 29.398 28.738 -0.195 0.000 1.196 177 Q HN 0.599 nan 8.270 nan 0.000 0.402 178 A N 3.165 125.921 122.820 -0.105 0.000 2.846 178 A HA -0.203 4.118 4.320 0.002 0.000 0.287 178 A C 0.941 178.652 177.584 0.212 0.000 1.469 178 A CA 1.005 52.952 52.037 -0.150 0.000 0.757 178 A CB -2.342 16.344 19.000 -0.523 0.000 1.033 178 A HN 0.940 nan 8.150 nan 0.000 0.516 179 T N -1.236 113.448 114.554 0.217 0.000 2.684 179 T HA 0.015 4.366 4.350 0.002 0.000 0.267 179 T C 0.839 175.670 174.700 0.219 0.000 1.036 179 T CA 1.844 64.052 62.100 0.180 0.000 1.148 179 T CB -0.095 68.845 68.868 0.120 0.000 0.863 179 T HN 1.209 nan 8.240 nan 0.000 0.436 180 L N 0.906 122.287 121.223 0.262 0.000 2.343 180 L HA 0.476 4.817 4.340 0.002 0.000 0.278 180 L C -1.647 175.257 176.870 0.057 0.000 0.996 180 L CA -1.250 53.683 54.840 0.154 0.000 0.831 180 L CB 1.192 43.274 42.059 0.039 0.000 1.232 180 L HN 0.081 nan 8.230 nan 0.000 0.413 181 Y N 6.128 126.308 120.300 -0.200 0.000 2.417 181 Y HA 0.559 5.110 4.550 0.001 0.000 0.336 181 Y C -0.719 175.102 175.900 -0.131 0.000 0.961 181 Y CA -1.555 56.152 58.100 -0.655 0.000 1.215 181 Y CB 1.162 39.303 38.460 -0.531 0.000 1.120 181 Y HN 0.410 nan 8.280 nan 0.000 0.499 182 V N 2.880 122.893 119.914 0.165 0.000 2.334 182 V HA 0.716 4.837 4.120 0.002 0.000 0.281 182 V C -0.152 176.069 176.094 0.211 0.000 1.016 182 V CA -0.552 61.874 62.300 0.211 0.000 0.832 182 V CB 0.936 32.915 31.823 0.261 0.000 0.999 182 V HN 0.650 nan 8.190 nan 0.000 0.439 183 S N 3.497 119.273 115.700 0.127 0.000 2.568 183 S HA 0.902 5.372 4.470 0.002 0.000 0.293 183 S C 0.711 175.332 174.600 0.034 0.000 1.089 183 S CA 0.799 59.061 58.200 0.103 0.000 0.945 183 S CB 1.510 64.749 63.200 0.066 0.000 1.077 183 S HN 2.451 nan 8.310 nan 0.000 0.485 184 G N 2.934 111.758 108.800 0.039 0.000 2.720 184 G HA2 -0.202 3.759 3.960 0.002 0.000 0.293 184 G HA3 -0.202 3.759 3.960 0.002 0.000 0.293 184 G C 0.708 175.619 174.900 0.018 0.000 1.256 184 G CA 0.383 45.486 45.100 0.005 0.000 0.974 184 G HN 1.441 nan 8.290 nan 0.000 0.551 185 G N 0.302 109.096 108.800 -0.010 0.000 2.666 185 G HA2 0.560 4.521 3.960 0.002 0.000 0.207 185 G HA3 0.560 4.521 3.960 0.002 0.000 0.207 185 G C 0.065 174.980 174.900 0.024 0.000 1.481 185 G CA 0.148 45.237 45.100 -0.017 0.000 1.071 185 G HN 0.842 nan 8.290 nan 0.000 0.572 186 R N -0.339 120.150 120.500 -0.019 0.000 2.368 186 R HA 0.538 4.879 4.340 0.002 0.000 0.302 186 R C -0.297 176.053 176.300 0.084 0.000 1.002 186 R CA -0.207 55.938 56.100 0.075 0.000 0.929 186 R CB 1.650 32.031 30.300 0.135 0.000 1.073 186 R HN 0.593 nan 8.270 nan 0.000 0.464 187 S N 1.624 117.481 115.700 0.262 0.000 2.570 187 S HA 0.688 5.159 4.470 0.002 0.000 0.286 187 S C -1.234 173.606 174.600 0.399 0.000 1.099 187 S CA -0.883 57.507 58.200 0.316 0.000 0.913 187 S CB 1.537 64.915 63.200 0.296 0.000 1.085 187 S HN 0.458 nan 8.310 nan 0.000 0.480 188 F N 1.816 121.842 119.950 0.126 0.000 2.539 188 F HA 0.757 5.285 4.527 0.001 0.000 0.318 188 F C -2.250 173.509 175.800 -0.068 0.000 1.135 188 F CA -1.855 56.157 58.000 0.020 0.000 0.915 188 F CB 1.157 40.083 39.000 -0.123 0.000 1.176 188 F HN 0.621 nan 8.300 nan 0.000 0.440 189 F N 3.855 123.541 119.950 -0.440 0.000 2.449 189 F HA 0.557 5.084 4.527 0.001 0.000 0.342 189 F C 0.023 175.488 175.800 -0.559 0.000 1.127 189 F CA -0.747 57.070 58.000 -0.306 0.000 0.975 189 F CB 2.031 40.951 39.000 -0.133 0.000 1.146 189 F HN 0.420 nan 8.300 nan 0.000 0.444 190 S N 2.265 117.791 115.700 -0.289 0.000 2.557 190 S HA 0.464 4.935 4.470 0.002 0.000 0.291 190 S C -0.907 173.688 174.600 -0.008 0.000 1.116 190 S CA -0.682 57.373 58.200 -0.242 0.000 0.992 190 S CB 0.620 63.647 63.200 -0.289 0.000 1.028 190 S HN 0.693 nan 8.310 nan 0.000 0.484 191 D N 1.418 121.848 120.400 0.051 0.000 2.723 191 D HA -0.139 4.502 4.640 0.002 0.000 0.236 191 D C 0.254 176.602 176.300 0.080 0.000 1.138 191 D CA 1.232 55.273 54.000 0.068 0.000 0.676 191 D CB -2.365 38.466 40.800 0.052 0.000 1.069 191 D HN 0.718 nan 8.370 nan 0.000 0.430 192 c N -1.159 117.510 118.600 0.115 0.000 2.401 192 c HA 0.818 5.389 4.570 0.002 0.000 0.356 192 c C 0.424 174.577 174.090 0.105 0.000 1.192 192 c CA -1.081 55.331 56.329 0.139 0.000 2.028 192 c CB 2.354 45.008 42.510 0.240 0.000 2.344 192 c HN 0.387 nan 8.230 nan 0.000 0.525 193 R N 1.552 122.102 120.500 0.083 0.000 2.534 193 R HA 0.815 5.156 4.340 0.002 0.000 0.301 193 R C -1.571 174.748 176.300 0.031 0.000 0.961 193 R CA -0.591 55.533 56.100 0.040 0.000 0.871 193 R CB 1.052 31.358 30.300 0.010 0.000 1.170 193 R HN 0.918 nan 8.270 nan 0.000 0.446 194 I N 3.073 123.650 120.570 0.012 0.000 2.534 194 I HA 0.236 4.407 4.170 0.002 0.000 0.288 194 I C -0.468 175.576 176.117 -0.121 0.000 1.077 194 I CA -0.661 60.639 61.300 0.000 0.000 1.051 194 I CB 2.256 40.302 38.000 0.075 0.000 1.234 194 I HN 0.661 nan 8.210 nan 0.000 0.425 195 S N 3.887 119.406 115.700 -0.302 0.000 2.566 195 S HA 1.027 5.498 4.470 0.002 0.000 0.298 195 S C -0.337 173.695 174.600 -0.947 0.000 1.083 195 S CA -0.472 57.356 58.200 -0.619 0.000 0.978 195 S CB 2.614 65.556 63.200 -0.430 0.000 1.073 195 S HN 1.078 nan 8.310 nan 0.000 0.491 196 G N 0.201 108.214 108.800 -1.313 0.000 2.317 196 G HA2 0.468 4.429 3.960 0.002 0.000 0.293 196 G HA3 0.468 4.429 3.960 0.002 0.000 0.293 196 G C -0.116 174.447 174.900 -0.560 0.000 1.287 196 G CA 0.147 44.672 45.100 -0.958 0.000 0.850 196 G HN 1.299 nan 8.290 nan 0.000 0.515 197 T N -3.501 111.024 114.554 -0.048 0.000 3.463 197 T HA 0.464 4.815 4.350 0.002 0.000 0.203 197 T C 0.347 175.223 174.700 0.295 0.000 0.955 197 T CA 0.680 62.897 62.100 0.195 0.000 1.230 197 T CB -0.030 68.815 68.868 -0.039 0.000 1.392 197 T HN 0.935 nan 8.240 nan 0.000 0.361 198 V N 3.407 123.370 119.914 0.082 0.000 2.383 198 V HA 0.363 4.484 4.120 0.002 0.000 0.275 198 V C -0.704 175.442 176.094 0.087 0.000 1.036 198 V CA -0.331 62.023 62.300 0.090 0.000 0.889 198 V CB 0.651 32.469 31.823 -0.007 0.000 0.985 198 V HN 0.733 nan 8.190 nan 0.000 0.459 199 D N 3.610 124.093 120.400 0.137 0.000 2.689 199 D HA -0.265 4.376 4.640 0.002 0.000 0.237 199 D C 0.599 176.882 176.300 -0.029 0.000 1.148 199 D CA 1.297 55.265 54.000 -0.053 0.000 0.656 199 D CB -0.968 39.636 40.800 -0.327 0.000 1.050 199 D HN 0.741 nan 8.370 nan 0.000 0.426 200 F N -1.208 118.752 119.950 0.015 0.000 2.780 200 F HA 0.254 4.781 4.527 0.001 0.000 0.299 200 F C 0.614 176.462 175.800 0.080 0.000 1.146 200 F CA -0.284 57.732 58.000 0.028 0.000 1.428 200 F CB 0.136 39.125 39.000 -0.019 0.000 1.115 200 F HN 0.006 nan 8.300 nan 0.000 0.583 201 I N 2.358 122.847 120.570 -0.136 0.000 2.439 201 I HA 0.380 4.551 4.170 0.002 0.000 0.285 201 I C -1.117 175.077 176.117 0.128 0.000 1.021 201 I CA -0.965 60.312 61.300 -0.039 0.000 1.091 201 I CB 1.507 39.319 38.000 -0.313 0.000 1.242 201 I HN 0.083 nan 8.210 nan 0.000 0.439 202 F N 4.005 123.943 119.950 -0.021 0.000 2.645 202 F HA 0.996 5.524 4.527 0.001 0.000 0.310 202 F C -0.092 175.833 175.800 0.208 0.000 1.102 202 F CA -0.858 57.149 58.000 0.011 0.000 0.952 202 F CB 1.567 40.419 39.000 -0.247 0.000 1.326 202 F HN 0.700 nan 8.300 nan 0.000 0.456 203 G N 1.926 110.950 108.800 0.374 0.000 2.343 203 G HA2 0.219 4.179 3.960 0.002 0.000 0.465 203 G HA3 0.219 4.179 3.960 0.002 0.000 0.465 203 G C -1.201 173.888 174.900 0.316 0.000 1.282 203 G CA -0.128 45.228 45.100 0.426 0.000 0.996 203 G HN 1.297 nan 8.290 nan 0.000 0.521 204 D N -0.407 120.140 120.400 0.246 0.000 2.395 204 D HA 0.374 5.015 4.640 0.002 0.000 0.213 204 D C 1.234 177.617 176.300 0.139 0.000 1.110 204 D CA 0.903 54.989 54.000 0.144 0.000 0.835 204 D CB -0.060 40.777 40.800 0.062 0.000 0.965 204 D HN 0.910 nan 8.370 nan 0.000 0.505 205 G N -0.248 108.653 108.800 0.168 0.000 2.634 205 G HA2 0.357 4.318 3.960 0.002 0.000 0.255 205 G HA3 0.357 4.318 3.960 0.002 0.000 0.255 205 G C -0.186 174.827 174.900 0.188 0.000 1.205 205 G CA -0.388 44.807 45.100 0.157 0.000 0.884 205 G HN 0.076 nan 8.290 nan 0.000 0.549 206 T N 0.830 115.494 114.554 0.184 0.000 2.747 206 T HA 0.539 4.890 4.350 0.002 0.000 0.301 206 T C 0.199 175.040 174.700 0.234 0.000 0.952 206 T CA 0.133 62.366 62.100 0.222 0.000 0.983 206 T CB 0.869 69.865 68.868 0.212 0.000 0.930 206 T HN 0.812 nan 8.240 nan 0.000 0.494 207 A N 4.003 126.979 122.820 0.260 0.000 2.335 207 A HA 0.727 5.048 4.320 0.002 0.000 0.304 207 A C -0.863 176.802 177.584 0.134 0.000 1.118 207 A CA -0.742 51.423 52.037 0.213 0.000 0.757 207 A CB 0.831 19.995 19.000 0.274 0.000 1.188 207 A HN 0.696 nan 8.150 nan 0.000 0.460 208 L N 2.737 124.010 121.223 0.084 0.000 2.307 208 L HA 0.852 5.193 4.340 0.002 0.000 0.284 208 L C -1.658 175.236 176.870 0.041 0.000 1.023 208 L CA -0.392 54.563 54.840 0.191 0.000 0.810 208 L CB 0.650 42.880 42.059 0.284 0.000 1.231 208 L HN 0.509 nan 8.230 nan 0.000 0.423 209 F N 4.586 124.724 119.950 0.313 0.000 2.460 209 F HA 0.478 5.006 4.527 0.001 0.000 0.341 209 F C 0.194 176.116 175.800 0.203 0.000 1.130 209 F CA -0.562 57.573 58.000 0.225 0.000 0.962 209 F CB 1.313 40.373 39.000 0.099 0.000 1.171 209 F HN 0.516 nan 8.300 nan 0.000 0.436 210 N N 2.545 121.423 118.700 0.296 0.000 2.314 210 N HA 0.190 4.931 4.740 0.002 0.000 0.294 210 N C -0.353 175.271 175.510 0.190 0.000 1.029 210 N CA -0.315 52.898 53.050 0.271 0.000 0.845 210 N CB 1.167 39.873 38.487 0.365 0.000 1.321 210 N HN 0.737 nan 8.380 nan 0.000 0.481 211 N N 1.799 120.609 118.700 0.183 0.000 2.725 211 N HA -0.179 4.562 4.740 0.002 0.000 0.251 211 N C -1.581 174.007 175.510 0.130 0.000 1.031 211 N CA 0.463 53.600 53.050 0.144 0.000 0.720 211 N CB -1.650 36.913 38.487 0.126 0.000 0.930 211 N HN 0.420 nan 8.380 nan 0.000 0.543 212 c N 0.259 118.949 118.600 0.149 0.000 2.397 212 c HA 0.492 5.063 4.570 0.002 0.000 0.343 212 c C 0.047 174.193 174.090 0.093 0.000 1.188 212 c CA -0.886 55.524 56.329 0.136 0.000 1.992 212 c CB 1.317 43.943 42.510 0.194 0.000 2.358 212 c HN 0.397 nan 8.230 nan 0.000 0.518 213 D N 2.349 122.788 120.400 0.066 0.000 2.329 213 D HA 0.433 5.074 4.640 0.002 0.000 0.232 213 D C -0.585 175.733 176.300 0.030 0.000 1.088 213 D CA 0.150 54.171 54.000 0.034 0.000 0.835 213 D CB 0.848 41.654 40.800 0.011 0.000 1.078 213 D HN 0.347 nan 8.370 nan 0.000 0.495 214 L N 2.526 123.773 121.223 0.040 0.000 2.262 214 L HA 0.390 4.731 4.340 0.002 0.000 0.288 214 L C -0.423 176.480 176.870 0.056 0.000 1.035 214 L CA -0.931 53.969 54.840 0.100 0.000 0.820 214 L CB 1.284 43.414 42.059 0.118 0.000 1.204 214 L HN -0.013 nan 8.230 nan 0.000 0.424 215 V N 2.177 122.048 119.914 -0.071 0.000 2.311 215 V HA 0.223 4.344 4.120 0.002 0.000 0.275 215 V C 0.423 176.264 176.094 -0.422 0.000 1.022 215 V CA -0.353 61.809 62.300 -0.230 0.000 0.830 215 V CB 1.318 33.000 31.823 -0.235 0.000 1.012 215 V HN 0.732 nan 8.190 nan 0.000 0.452 216 S N 5.942 121.378 115.700 -0.440 0.000 2.499 216 S HA 0.445 4.916 4.470 0.002 0.000 0.275 216 S C 0.268 174.557 174.600 -0.519 0.000 1.257 216 S CA -0.539 57.230 58.200 -0.719 0.000 1.050 216 S CB 0.412 62.809 63.200 -1.340 0.000 0.937 216 S HN 0.638 nan 8.310 nan 0.000 0.490 217 R N 1.372 121.707 120.500 -0.276 0.000 2.536 217 R HA 0.282 4.623 4.340 0.002 0.000 0.279 217 R C -0.595 175.802 176.300 0.162 0.000 1.001 217 R CA -0.749 55.318 56.100 -0.056 0.000 1.027 217 R CB 0.735 30.999 30.300 -0.061 0.000 1.096 217 R HN 0.630 nan 8.270 nan 0.000 0.502 218 Y N 1.747 122.083 120.300 0.060 0.000 2.442 218 Y HA 0.047 4.598 4.550 0.001 0.000 0.330 218 Y C -0.249 175.736 175.900 0.142 0.000 1.129 218 Y CA 0.210 58.368 58.100 0.096 0.000 1.365 218 Y CB 0.570 39.059 38.460 0.048 0.000 1.233 218 Y HN 0.328 nan 8.280 nan 0.000 0.529 219 R N 5.252 125.403 120.500 -0.581 0.000 2.320 219 R HA 0.462 4.803 4.340 0.002 0.000 0.319 219 R C 0.491 176.306 176.300 -0.810 0.000 0.969 219 R CA 0.010 55.827 56.100 -0.472 0.000 0.857 219 R CB 1.211 31.420 30.300 -0.152 0.000 1.160 219 R HN 0.908 nan 8.270 nan 0.000 0.491 220 A N 2.520 124.953 122.820 -0.644 0.000 2.121 220 A HA -0.145 4.176 4.320 0.002 0.000 0.218 220 A C 1.288 178.768 177.584 -0.173 0.000 1.154 220 A CA 1.324 53.161 52.037 -0.334 0.000 0.679 220 A CB -0.047 18.943 19.000 -0.016 0.000 0.795 220 A HN 0.778 nan 8.150 nan 0.000 0.458 221 D N -0.688 119.615 120.400 -0.162 0.000 2.339 221 D HA 0.086 4.727 4.640 0.002 0.000 0.217 221 D C -0.064 176.189 176.300 -0.077 0.000 1.050 221 D CA 0.103 54.039 54.000 -0.107 0.000 0.856 221 D CB -0.131 40.594 40.800 -0.125 0.000 0.922 221 D HN 0.129 nan 8.370 nan 0.000 0.518 222 V N 1.272 121.126 119.914 -0.100 0.000 2.370 222 V HA 0.157 4.278 4.120 0.002 0.000 0.283 222 V C 0.552 176.612 176.094 -0.055 0.000 1.023 222 V CA -1.011 61.245 62.300 -0.074 0.000 0.857 222 V CB 1.643 33.409 31.823 -0.096 0.000 0.985 222 V HN -0.056 nan 8.190 nan 0.000 0.443 223 K N 2.317 122.697 120.400 -0.034 0.000 2.380 223 K HA 0.099 4.420 4.320 0.002 0.000 0.267 223 K C 1.498 178.090 176.600 -0.014 0.000 0.990 223 K CA 0.300 56.575 56.287 -0.019 0.000 0.946 223 K CB 0.445 32.936 32.500 -0.015 0.000 0.937 223 K HN 0.705 nan 8.250 nan 0.000 0.491 224 S N 1.847 117.546 115.700 -0.001 0.000 2.407 224 S HA -0.226 4.245 4.470 0.002 0.000 0.244 224 S C 1.509 176.109 174.600 -0.001 0.000 1.077 224 S CA 2.155 60.360 58.200 0.008 0.000 1.159 224 S CB -0.369 62.837 63.200 0.010 0.000 1.045 224 S HN 0.866 nan 8.310 nan 0.000 0.438 225 G N 1.325 110.117 108.800 -0.013 0.000 3.434 225 G HA2 0.265 4.226 3.960 0.002 0.000 0.258 225 G HA3 0.265 4.226 3.960 0.002 0.000 0.258 225 G C -0.026 174.847 174.900 -0.045 0.000 1.128 225 G CA -0.438 44.646 45.100 -0.026 0.000 0.792 225 G HN 0.381 nan 8.290 nan 0.000 0.539 226 N N -0.282 118.392 118.700 -0.043 0.000 2.477 226 N HA 0.429 5.170 4.740 0.002 0.000 0.284 226 N C -0.195 175.268 175.510 -0.079 0.000 1.182 226 N CA -0.541 52.475 53.050 -0.056 0.000 0.949 226 N CB 1.948 40.413 38.487 -0.038 0.000 1.204 226 N HN -0.185 nan 8.380 nan 0.000 0.526 227 V N 0.992 120.848 119.914 -0.095 0.000 2.614 227 V HA 0.075 4.196 4.120 0.002 0.000 0.291 227 V C 1.227 177.169 176.094 -0.253 0.000 1.049 227 V CA 0.240 62.450 62.300 -0.149 0.000 1.038 227 V CB 1.243 33.002 31.823 -0.106 0.000 0.980 227 V HN 0.703 nan 8.190 nan 0.000 0.481 228 S N 2.242 117.695 115.700 -0.413 0.000 2.421 228 S HA 0.365 4.836 4.470 0.002 0.000 0.224 228 S C 0.640 174.755 174.600 -0.808 0.000 1.035 228 S CA 0.802 58.690 58.200 -0.521 0.000 0.953 228 S CB 0.411 63.357 63.200 -0.423 0.000 0.810 228 S HN 1.108 nan 8.310 nan 0.000 0.497 229 G N -0.680 107.309 108.800 -1.352 0.000 2.427 229 G HA2 0.553 4.514 3.960 0.002 0.000 0.306 229 G HA3 0.553 4.514 3.960 0.002 0.000 0.306 229 G C -2.384 171.806 174.900 -1.185 0.000 1.280 229 G CA -0.781 43.614 45.100 -1.174 0.000 0.837 229 G HN 0.175 nan 8.290 nan 0.000 0.482 230 Y N -0.689 119.632 120.300 0.035 0.000 2.441 230 Y HA 0.466 5.017 4.550 0.001 0.000 0.334 230 Y C 0.765 176.657 175.900 -0.013 0.000 1.061 230 Y CA -0.881 57.237 58.100 0.030 0.000 1.032 230 Y CB 1.940 40.395 38.460 -0.008 0.000 1.266 230 Y HN 0.362 nan 8.280 nan 0.000 0.441 231 L N 1.332 122.542 121.223 -0.022 0.000 2.046 231 L HA -0.048 4.293 4.340 0.002 0.000 0.208 231 L C 1.165 177.683 176.870 -0.586 0.000 1.077 231 L CA 1.810 56.323 54.840 -0.546 0.000 0.747 231 L CB -0.412 41.448 42.059 -0.332 0.000 0.896 231 L HN 0.827 nan 8.230 nan 0.000 0.432 232 T N -3.432 111.001 114.554 -0.202 0.000 2.893 232 T HA 0.784 5.135 4.350 0.002 0.000 0.291 232 T C -0.542 174.172 174.700 0.022 0.000 1.028 232 T CA -0.340 61.693 62.100 -0.111 0.000 0.995 232 T CB 2.267 71.092 68.868 -0.072 0.000 1.051 232 T HN 0.071 nan 8.240 nan 0.000 0.470 233 A N 3.473 126.352 122.820 0.099 0.000 3.082 233 A HA 0.630 4.951 4.320 0.002 0.000 0.328 233 A C -2.905 174.890 177.584 0.351 0.000 1.089 233 A CA -1.488 50.663 52.037 0.189 0.000 0.802 233 A CB 0.508 19.529 19.000 0.034 0.000 1.138 233 A HN 0.689 nan 8.150 nan 0.000 0.474 234 P HA 0.166 nan 4.420 nan 0.000 0.275 234 P C 0.419 177.884 177.300 0.275 0.000 1.227 234 P CA 0.109 63.395 63.100 0.311 0.000 0.781 234 P CB 1.507 33.375 31.700 0.280 0.000 0.906 235 S N -0.456 115.369 115.700 0.208 0.000 2.664 235 S HA 0.103 4.574 4.470 0.002 0.000 0.245 235 S C 0.260 174.808 174.600 -0.087 0.000 1.019 235 S CA -0.394 57.775 58.200 -0.053 0.000 0.996 235 S CB -1.069 61.995 63.200 -0.228 0.000 0.878 235 S HN 0.374 nan 8.310 nan 0.000 0.493 236 T N 4.165 118.725 114.554 0.009 0.000 2.800 236 T HA -0.027 4.324 4.350 0.002 0.000 0.283 236 T C 0.289 174.959 174.700 -0.050 0.000 0.999 236 T CA 0.112 62.223 62.100 0.018 0.000 1.176 236 T CB -0.160 68.751 68.868 0.072 0.000 0.973 236 T HN 0.545 nan 8.240 nan 0.000 0.519 237 N N 1.961 120.637 118.700 -0.040 0.000 2.454 237 N HA -0.052 4.689 4.740 0.002 0.000 0.254 237 N C 1.252 176.739 175.510 -0.038 0.000 1.228 237 N CA -0.483 52.537 53.050 -0.051 0.000 0.900 237 N CB 0.407 38.876 38.487 -0.029 0.000 1.089 237 N HN 0.528 nan 8.380 nan 0.000 0.449 238 I N 3.647 124.190 120.570 -0.044 0.000 2.335 238 I HA -0.237 3.934 4.170 0.002 0.000 0.251 238 I C 1.397 177.498 176.117 -0.026 0.000 1.129 238 I CA 1.370 62.651 61.300 -0.032 0.000 1.402 238 I CB -0.338 37.646 38.000 -0.026 0.000 1.069 238 I HN 0.570 nan 8.210 nan 0.000 0.424 239 N N 0.380 119.066 118.700 -0.024 0.000 2.461 239 N HA -0.055 4.686 4.740 0.002 0.000 0.188 239 N C 0.578 176.069 175.510 -0.031 0.000 1.134 239 N CA 0.173 53.208 53.050 -0.026 0.000 0.878 239 N CB -0.086 38.391 38.487 -0.018 0.000 0.972 239 N HN 0.566 nan 8.380 nan 0.000 0.456 240 Q N 1.098 120.883 119.800 -0.024 0.000 2.274 240 Q HA 0.095 4.436 4.340 0.002 0.000 0.256 240 Q C 0.927 176.893 176.000 -0.056 0.000 0.927 240 Q CA -0.314 55.479 55.803 -0.017 0.000 0.939 240 Q CB 1.372 30.121 28.738 0.018 0.000 1.201 240 Q HN -0.143 nan 8.270 nan 0.000 0.426 241 K N 3.229 123.553 120.400 -0.127 0.000 2.026 241 K HA -0.097 4.224 4.320 0.002 0.000 0.208 241 K C -0.638 175.665 176.600 -0.495 0.000 1.048 241 K CA 1.555 57.614 56.287 -0.379 0.000 0.929 241 K CB 0.204 32.384 32.500 -0.533 0.000 0.713 241 K HN 0.550 nan 8.250 nan 0.000 0.439 242 Y N -1.185 119.160 120.300 0.074 0.000 2.409 242 Y HA 0.493 5.043 4.550 0.001 0.000 0.343 242 Y C 0.817 176.807 175.900 0.149 0.000 0.973 242 Y CA -0.728 57.452 58.100 0.134 0.000 1.064 242 Y CB 2.259 40.794 38.460 0.124 0.000 1.207 242 Y HN 0.052 nan 8.280 nan 0.000 0.452 243 G N 1.900 110.904 108.800 0.340 0.000 3.198 243 G HA2 0.388 4.349 3.960 0.002 0.000 0.203 243 G HA3 0.388 4.349 3.960 0.002 0.000 0.203 243 G C -0.720 174.360 174.900 0.299 0.000 1.950 243 G CA -0.765 44.498 45.100 0.272 0.000 0.798 243 G HN 0.446 nan 8.290 nan 0.000 0.720 244 L N 1.532 122.918 121.223 0.272 0.000 2.260 244 L HA 0.508 4.849 4.340 0.002 0.000 0.289 244 L C -0.895 176.106 176.870 0.219 0.000 1.057 244 L CA -0.556 54.452 54.840 0.279 0.000 0.811 244 L CB 1.522 43.690 42.059 0.182 0.000 1.184 244 L HN -0.049 nan 8.230 nan 0.000 0.429 245 V N 5.290 125.381 119.914 0.295 0.000 2.407 245 V HA 0.420 4.541 4.120 0.002 0.000 0.291 245 V C -0.141 176.102 176.094 0.248 0.000 1.018 245 V CA -0.339 62.090 62.300 0.215 0.000 0.842 245 V CB 1.940 33.928 31.823 0.276 0.000 0.996 245 V HN 0.479 nan 8.190 nan 0.000 0.426 246 I N 4.839 125.424 120.570 0.025 0.000 2.355 246 I HA 0.561 4.732 4.170 0.002 0.000 0.288 246 I C 0.400 176.609 176.117 0.154 0.000 0.999 246 I CA 0.115 61.454 61.300 0.065 0.000 1.163 246 I CB 2.101 39.938 38.000 -0.271 0.000 1.316 246 I HN 0.763 nan 8.210 nan 0.000 0.454 247 T N 0.983 115.676 114.554 0.232 0.000 2.863 247 T HA 0.469 4.820 4.350 0.002 0.000 0.285 247 T C 0.067 174.904 174.700 0.227 0.000 1.009 247 T CA -0.866 61.372 62.100 0.230 0.000 0.989 247 T CB 0.959 69.959 68.868 0.221 0.000 1.004 247 T HN 0.656 nan 8.240 nan 0.000 0.455 248 N N 0.692 119.527 118.700 0.224 0.000 2.727 248 N HA -0.164 4.577 4.740 0.002 0.000 0.249 248 N C -0.249 175.374 175.510 0.188 0.000 1.048 248 N CA 0.814 53.990 53.050 0.210 0.000 0.714 248 N CB -1.110 37.489 38.487 0.187 0.000 0.959 248 N HN 0.620 nan 8.380 nan 0.000 0.544 249 S N -0.423 115.383 115.700 0.176 0.000 2.798 249 S HA 0.671 5.142 4.470 0.002 0.000 0.312 249 S C 0.122 174.764 174.600 0.070 0.000 1.122 249 S CA -0.833 57.449 58.200 0.137 0.000 0.949 249 S CB 1.758 65.052 63.200 0.156 0.000 1.235 249 S HN 0.209 nan 8.310 nan 0.000 0.552 250 R N 0.690 121.215 120.500 0.041 0.000 2.483 250 R HA 0.510 4.851 4.340 0.002 0.000 0.303 250 R C -1.745 174.543 176.300 -0.020 0.000 0.987 250 R CA -0.407 55.680 56.100 -0.021 0.000 0.881 250 R CB 1.669 31.966 30.300 -0.004 0.000 1.177 250 R HN 0.280 nan 8.270 nan 0.000 0.451 251 V N 6.072 125.947 119.914 -0.065 0.000 2.334 251 V HA 0.361 4.482 4.120 0.002 0.000 0.267 251 V C 0.175 176.291 176.094 0.035 0.000 1.040 251 V CA -0.350 61.925 62.300 -0.041 0.000 0.866 251 V CB 0.405 32.123 31.823 -0.175 0.000 1.019 251 V HN 0.606 nan 8.190 nan 0.000 0.468 252 I N 3.122 123.698 120.570 0.011 0.000 2.740 252 I HA 0.774 4.945 4.170 0.002 0.000 0.303 252 I C 0.026 175.911 176.117 -0.387 0.000 1.044 252 I CA -1.307 59.938 61.300 -0.091 0.000 1.064 252 I CB 2.069 40.012 38.000 -0.096 0.000 1.249 252 I HN 0.602 nan 8.210 nan 0.000 0.433 253 R N 2.677 122.830 120.500 -0.579 0.000 2.441 253 R HA 0.271 4.612 4.340 0.002 0.000 0.284 253 R C 0.471 176.568 176.300 -0.339 0.000 1.070 253 R CA -0.507 55.189 56.100 -0.674 0.000 1.047 253 R CB 1.536 31.490 30.300 -0.576 0.000 1.016 253 R HN 0.896 nan 8.270 nan 0.000 0.477 254 E N 1.610 121.638 120.200 -0.287 0.000 2.110 254 E HA -0.133 4.218 4.350 0.002 0.000 0.193 254 E C -0.304 176.219 176.600 -0.129 0.000 0.988 254 E CA 1.301 57.594 56.400 -0.179 0.000 0.804 254 E CB 0.283 29.901 29.700 -0.136 0.000 0.745 254 E HN 0.760 nan 8.360 nan 0.000 0.458 255 S N -1.386 114.241 115.700 -0.122 0.000 2.615 255 S HA 0.173 4.644 4.470 0.002 0.000 0.269 255 S C -0.263 174.277 174.600 -0.101 0.000 1.161 255 S CA -0.747 57.388 58.200 -0.109 0.000 0.817 255 S CB 1.184 64.309 63.200 -0.124 0.000 1.131 255 S HN -0.021 nan 8.310 nan 0.000 0.467 256 D N 1.313 121.658 120.400 -0.092 0.000 2.350 256 D HA 0.052 4.693 4.640 0.002 0.000 0.216 256 D C 1.325 177.591 176.300 -0.057 0.000 0.968 256 D CA 0.890 54.850 54.000 -0.067 0.000 0.894 256 D CB -0.208 40.558 40.800 -0.058 0.000 0.909 256 D HN 0.472 nan 8.370 nan 0.000 0.520 257 S N -0.195 115.440 115.700 -0.108 0.000 2.522 257 S HA 0.007 4.478 4.470 0.002 0.000 0.227 257 S C 1.001 175.674 174.600 0.122 0.000 0.986 257 S CA -0.072 58.057 58.200 -0.119 0.000 0.929 257 S CB 0.522 63.405 63.200 -0.527 0.000 0.769 257 S HN 0.033 nan 8.310 nan 0.000 0.529 258 V N 4.805 124.797 119.914 0.129 0.000 2.421 258 V HA 0.146 4.267 4.120 0.002 0.000 0.271 258 V C -2.202 173.983 176.094 0.152 0.000 1.031 258 V CA -1.653 60.767 62.300 0.200 0.000 1.032 258 V CB -0.040 31.818 31.823 0.059 0.000 1.009 258 V HN 0.157 nan 8.190 nan 0.000 0.477 259 P HA 0.225 nan 4.420 nan 0.000 0.272 259 P C -0.151 177.242 177.300 0.155 0.000 1.230 259 P CA -0.191 62.992 63.100 0.139 0.000 0.788 259 P CB 0.537 32.310 31.700 0.121 0.000 0.949 260 A N 2.208 125.096 122.820 0.113 0.000 2.483 260 A HA 0.071 4.392 4.320 0.002 0.000 0.238 260 A C 0.398 178.059 177.584 0.127 0.000 1.070 260 A CA 0.010 52.114 52.037 0.112 0.000 0.770 260 A CB -0.790 18.250 19.000 0.068 0.000 1.008 260 A HN 0.659 nan 8.150 nan 0.000 0.497 261 K N 0.327 120.816 120.400 0.147 0.000 3.148 261 K HA -0.183 4.138 4.320 0.002 0.000 0.267 261 K C 0.761 177.539 176.600 0.296 0.000 0.996 261 K CA 0.870 57.289 56.287 0.220 0.000 0.737 261 K CB -1.978 30.599 32.500 0.128 0.000 1.308 261 K HN 0.987 nan 8.250 nan 0.000 0.470 262 S N -1.695 114.193 115.700 0.313 0.000 2.526 262 S HA 0.122 4.593 4.470 0.002 0.000 0.220 262 S C 0.069 174.755 174.600 0.142 0.000 1.017 262 S CA -0.311 58.025 58.200 0.227 0.000 0.930 262 S CB 0.225 63.550 63.200 0.208 0.000 0.856 262 S HN 0.323 nan 8.310 nan 0.000 0.497 263 Y N 1.300 121.647 120.300 0.078 0.000 2.425 263 Y HA 0.685 5.236 4.550 0.002 0.000 0.344 263 Y C 0.621 176.048 175.900 -0.789 0.000 0.969 263 Y CA -0.747 57.231 58.100 -0.202 0.000 1.052 263 Y CB 1.824 40.236 38.460 -0.080 0.000 1.215 263 Y HN 0.223 nan 8.280 nan 0.000 0.451 264 G N 2.719 111.166 108.800 -0.589 0.000 2.400 264 G HA2 0.389 4.350 3.960 0.002 0.000 0.301 264 G HA3 0.389 4.350 3.960 0.002 0.000 0.301 264 G C 0.475 175.131 174.900 -0.407 0.000 1.154 264 G CA -0.577 44.107 45.100 -0.693 0.000 0.852 264 G HN 0.836 nan 8.290 nan 0.000 0.511 265 L N 0.928 121.748 121.223 -0.671 0.000 2.201 265 L HA 0.206 4.547 4.340 0.002 0.000 0.212 265 L C 1.465 178.167 176.870 -0.281 0.000 1.105 265 L CA 1.203 55.606 54.840 -0.728 0.000 0.775 265 L CB -0.331 40.755 42.059 -1.622 0.000 0.913 265 L HN 0.684 nan 8.230 nan 0.000 0.440 266 G N -0.238 108.501 108.800 -0.102 0.000 2.556 266 G HA2 0.502 4.463 3.960 0.002 0.000 0.294 266 G HA3 0.502 4.463 3.960 0.002 0.000 0.294 266 G C -1.618 173.333 174.900 0.086 0.000 1.516 266 G CA -0.847 44.258 45.100 0.007 0.000 0.824 266 G HN 0.109 nan 8.290 nan 0.000 0.535 267 R N 0.210 120.782 120.500 0.120 0.000 2.771 267 R HA 0.776 5.117 4.340 0.002 0.000 0.274 267 R C -3.088 173.487 176.300 0.459 0.000 0.987 267 R CA -2.011 54.258 56.100 0.282 0.000 0.908 267 R CB 2.770 33.019 30.300 -0.086 0.000 1.213 267 R HN 0.310 nan 8.270 nan 0.000 0.468 268 P HA 0.068 nan 4.420 nan 0.000 0.288 268 P C -1.363 176.188 177.300 0.419 0.000 1.363 268 P CA -0.260 63.108 63.100 0.447 0.000 0.837 268 P CB 0.221 32.117 31.700 0.327 0.000 0.981 269 W N 6.232 127.594 121.300 0.103 0.000 2.388 269 W HA 0.183 4.844 4.660 0.001 0.000 0.308 269 W C -0.478 175.968 176.519 -0.122 0.000 1.263 269 W CA -0.184 57.184 57.345 0.038 0.000 1.286 269 W CB -0.084 29.402 29.460 0.044 0.000 1.294 269 W HN 0.448 nan 8.180 nan 0.000 0.493 270 H N 7.827 126.660 119.070 -0.395 0.000 2.700 270 H HA 0.226 4.783 4.556 0.001 0.000 0.269 270 H C -2.043 172.916 175.328 -0.616 0.000 1.222 270 H CA -1.697 53.966 56.048 -0.643 0.000 1.254 270 H CB 0.638 29.770 29.762 -1.051 0.000 1.413 270 H HN 0.049 nan 8.280 nan 0.000 0.507 271 P HA -0.038 nan 4.420 nan 0.000 0.268 271 P C 0.114 177.271 177.300 -0.239 0.000 1.205 271 P CA -0.023 62.602 63.100 -0.791 0.000 0.771 271 P CB 0.599 31.650 31.700 -1.081 0.000 0.858 272 T N 3.150 117.686 114.554 -0.030 0.000 2.871 272 T HA 0.209 4.560 4.350 0.002 0.000 0.296 272 T C 0.188 174.816 174.700 -0.119 0.000 0.998 272 T CA 0.637 62.736 62.100 -0.001 0.000 1.162 272 T CB -0.588 68.323 68.868 0.071 0.000 0.947 272 T HN 0.354 nan 8.240 nan 0.000 0.536 273 T N 2.882 117.294 114.554 -0.236 0.000 2.933 273 T HA 0.324 4.674 4.350 0.002 0.000 0.305 273 T C -0.021 174.253 174.700 -0.710 0.000 1.092 273 T CA -0.722 61.074 62.100 -0.506 0.000 1.008 273 T CB 1.656 70.097 68.868 -0.712 0.000 1.102 273 T HN 0.438 nan 8.240 nan 0.000 0.469 274 T N 3.697 117.896 114.554 -0.593 0.000 2.737 274 T HA 0.504 4.855 4.350 0.002 0.000 0.296 274 T C -0.605 173.705 174.700 -0.651 0.000 0.922 274 T CA 0.116 61.949 62.100 -0.444 0.000 1.079 274 T CB -0.383 68.354 68.868 -0.218 0.000 0.892 274 T HN 0.276 nan 8.240 nan 0.000 0.514 275 F N 0.663 120.515 119.950 -0.164 0.000 2.613 275 F HA 0.357 4.885 4.527 0.001 0.000 0.342 275 F C 1.900 177.695 175.800 -0.008 0.000 1.066 275 F CA -1.158 56.781 58.000 -0.102 0.000 1.002 275 F CB 0.921 39.834 39.000 -0.145 0.000 1.319 275 F HN 0.519 nan 8.300 nan 0.000 0.495 276 S N -0.705 115.142 115.700 0.245 0.000 2.419 276 S HA -0.176 4.295 4.470 0.002 0.000 0.233 276 S C 0.872 175.568 174.600 0.159 0.000 1.016 276 S CA 1.448 59.737 58.200 0.149 0.000 0.974 276 S CB -0.578 62.691 63.200 0.115 0.000 0.786 276 S HN 0.735 nan 8.310 nan 0.000 0.492 277 D N 0.547 121.086 120.400 0.232 0.000 2.388 277 D HA 0.436 5.077 4.640 0.002 0.000 0.221 277 D C 0.848 177.331 176.300 0.306 0.000 1.133 277 D CA 0.340 54.468 54.000 0.214 0.000 0.831 277 D CB -0.020 40.876 40.800 0.160 0.000 0.962 277 D HN 0.614 nan 8.370 nan 0.000 0.502 278 G N 0.245 109.243 108.800 0.330 0.000 2.343 278 G HA2 -0.008 3.953 3.960 0.002 0.000 0.465 278 G HA3 -0.008 3.953 3.960 0.002 0.000 0.465 278 G C -1.578 173.511 174.900 0.314 0.000 1.282 278 G CA -1.060 44.233 45.100 0.322 0.000 0.996 278 G HN 0.339 nan 8.290 nan 0.000 0.521 279 R N 0.454 121.108 120.500 0.257 0.000 2.288 279 R HA 0.720 5.061 4.340 0.002 0.000 0.326 279 R C -0.492 175.949 176.300 0.235 0.000 0.959 279 R CA -0.775 55.381 56.100 0.094 0.000 0.834 279 R CB 0.552 30.873 30.300 0.035 0.000 1.157 279 R HN 1.062 nan 8.270 nan 0.000 0.470 280 Y N 0.460 120.871 120.300 0.185 0.000 2.750 280 Y HA 0.586 5.137 4.550 0.001 0.000 0.335 280 Y C -1.150 174.884 175.900 0.222 0.000 1.252 280 Y CA -1.502 56.704 58.100 0.177 0.000 1.064 280 Y CB 0.484 39.039 38.460 0.157 0.000 1.321 280 Y HN 0.500 nan 8.280 nan 0.000 0.451 281 A N 1.737 124.797 122.820 0.400 0.000 2.545 281 A HA 0.138 4.459 4.320 0.002 0.000 0.253 281 A C -0.155 177.622 177.584 0.322 0.000 1.074 281 A CA 0.417 52.634 52.037 0.299 0.000 0.760 281 A CB -0.483 18.759 19.000 0.404 0.000 1.005 281 A HN 0.624 nan 8.150 nan 0.000 0.506 282 D N 3.864 124.359 120.400 0.158 0.000 2.363 282 D HA 0.158 4.799 4.640 0.002 0.000 0.263 282 D C -1.505 174.892 176.300 0.161 0.000 1.258 282 D CA -1.681 52.443 54.000 0.206 0.000 0.907 282 D CB 0.962 41.810 40.800 0.080 0.000 1.107 282 D HN 0.197 nan 8.370 nan 0.000 0.495 283 P HA -0.053 nan 4.420 nan 0.000 0.220 283 P C 0.515 177.897 177.300 0.136 0.000 1.148 283 P CA 0.714 63.927 63.100 0.189 0.000 0.803 283 P CB 0.313 32.079 31.700 0.110 0.000 0.782 284 N N -0.657 118.067 118.700 0.040 0.000 2.336 284 N HA 0.094 4.835 4.740 0.002 0.000 0.189 284 N C 0.480 175.928 175.510 -0.102 0.000 1.113 284 N CA 0.103 53.146 53.050 -0.011 0.000 0.858 284 N CB -0.006 38.479 38.487 -0.004 0.000 0.970 284 N HN 0.022 nan 8.380 nan 0.000 0.471 285 A N 1.276 123.958 122.820 -0.229 0.000 2.990 285 A HA 0.301 4.622 4.320 0.002 0.000 0.282 285 A C 0.243 177.401 177.584 -0.710 0.000 1.688 285 A CA -0.253 51.526 52.037 -0.430 0.000 1.391 285 A CB -1.086 17.599 19.000 -0.526 0.000 1.112 285 A HN 0.153 nan 8.150 nan 0.000 0.588 286 I N 2.597 122.961 120.570 -0.344 0.000 2.313 286 I HA 0.223 4.394 4.170 0.002 0.000 0.286 286 I C 1.226 177.238 176.117 -0.175 0.000 1.091 286 I CA -0.244 60.907 61.300 -0.249 0.000 1.216 286 I CB 0.959 38.906 38.000 -0.089 0.000 1.434 286 I HN 0.559 nan 8.210 nan 0.000 0.487 287 G N 4.595 113.293 108.800 -0.170 0.000 2.491 287 G HA2 0.131 4.091 3.960 0.002 0.000 0.238 287 G HA3 0.131 4.091 3.960 0.002 0.000 0.238 287 G C -0.536 174.419 174.900 0.093 0.000 1.277 287 G CA -0.231 44.878 45.100 0.016 0.000 0.851 287 G HN 0.613 nan 8.290 nan 0.000 0.573 288 Q N 0.050 119.959 119.800 0.182 0.000 2.331 288 Q HA 0.505 4.846 4.340 0.002 0.000 0.267 288 Q C -1.152 175.018 176.000 0.283 0.000 1.006 288 Q CA -0.492 55.456 55.803 0.243 0.000 0.818 288 Q CB 1.489 30.370 28.738 0.238 0.000 1.276 288 Q HN 0.419 nan 8.270 nan 0.000 0.450 289 T N 2.969 117.700 114.554 0.295 0.000 2.881 289 T HA 0.465 4.816 4.350 0.002 0.000 0.291 289 T C -1.185 173.619 174.700 0.174 0.000 0.990 289 T CA -0.422 61.770 62.100 0.154 0.000 0.976 289 T CB 1.372 70.309 68.868 0.116 0.000 0.970 289 T HN 0.376 nan 8.240 nan 0.000 0.438 290 V N 4.123 124.067 119.914 0.049 0.000 2.531 290 V HA 0.554 4.675 4.120 0.002 0.000 0.301 290 V C -1.054 174.986 176.094 -0.089 0.000 1.034 290 V CA -0.918 61.418 62.300 0.060 0.000 0.865 290 V CB 1.306 33.014 31.823 -0.190 0.000 0.995 290 V HN 0.817 nan 8.190 nan 0.000 0.424 291 F N 5.359 125.422 119.950 0.187 0.000 2.415 291 F HA 0.736 5.263 4.527 0.001 0.000 0.348 291 F C -0.216 175.677 175.800 0.155 0.000 1.119 291 F CA -0.559 57.522 58.000 0.136 0.000 1.069 291 F CB 1.552 40.602 39.000 0.084 0.000 1.124 291 F HN 0.223 nan 8.300 nan 0.000 0.472 292 L N 2.981 124.392 121.223 0.313 0.000 2.385 292 L HA 0.423 4.764 4.340 0.002 0.000 0.273 292 L C -0.147 176.914 176.870 0.319 0.000 0.990 292 L CA -0.898 54.146 54.840 0.340 0.000 0.821 292 L CB 1.672 43.905 42.059 0.290 0.000 1.279 292 L HN 0.599 nan 8.230 nan 0.000 0.412 293 N N 0.122 119.012 118.700 0.317 0.000 2.714 293 N HA -0.183 4.558 4.740 0.002 0.000 0.252 293 N C -0.780 174.933 175.510 0.337 0.000 1.014 293 N CA 1.011 54.246 53.050 0.307 0.000 0.735 293 N CB -0.854 37.797 38.487 0.274 0.000 0.924 293 N HN 0.691 nan 8.380 nan 0.000 0.540 294 T N -0.180 114.504 114.554 0.216 0.000 2.824 294 T HA 0.505 4.856 4.350 0.002 0.000 0.282 294 T C 0.282 174.747 174.700 -0.392 0.000 0.993 294 T CA -0.729 61.392 62.100 0.036 0.000 0.967 294 T CB 1.318 70.285 68.868 0.165 0.000 0.960 294 T HN 0.261 nan 8.240 nan 0.000 0.441 295 S N 3.518 118.808 115.700 -0.684 0.000 2.584 295 S HA 0.715 5.186 4.470 0.002 0.000 0.273 295 S C -0.333 173.989 174.600 -0.463 0.000 1.311 295 S CA -0.819 56.796 58.200 -0.976 0.000 1.034 295 S CB 0.319 63.012 63.200 -0.844 0.000 0.939 295 S HN 0.655 nan 8.310 nan 0.000 0.513 296 M N 2.355 121.715 119.600 -0.399 0.000 2.271 296 M HA 0.355 4.835 4.480 0.002 0.000 0.285 296 M C -0.949 175.232 176.300 -0.199 0.000 1.059 296 M CA -0.642 54.475 55.300 -0.305 0.000 0.940 296 M CB 2.107 34.466 32.600 -0.402 0.000 1.636 296 M HN 0.678 nan 8.290 nan 0.000 0.460 297 D N 1.407 121.763 120.400 -0.072 0.000 2.398 297 D HA 0.095 4.736 4.640 0.002 0.000 0.247 297 D C 0.769 177.057 176.300 -0.021 0.000 1.227 297 D CA 0.276 54.293 54.000 0.029 0.000 0.980 297 D CB 0.850 41.746 40.800 0.159 0.000 1.106 297 D HN 0.714 nan 8.370 nan 0.000 0.493 298 N N 0.510 119.231 118.700 0.036 0.000 2.515 298 N HA -0.166 4.574 4.740 0.002 0.000 0.191 298 N C 1.309 176.836 175.510 0.029 0.000 1.182 298 N CA 0.645 53.690 53.050 -0.008 0.000 0.879 298 N CB -0.538 37.956 38.487 0.012 0.000 0.984 298 N HN 0.480 nan 8.380 nan 0.000 0.453 299 H N -0.422 118.627 119.070 -0.034 0.000 2.521 299 H HA 0.049 4.606 4.556 0.001 0.000 0.286 299 H C 0.138 175.477 175.328 0.018 0.000 1.034 299 H CA 0.057 56.118 56.048 0.021 0.000 1.278 299 H CB -0.122 29.645 29.762 0.007 0.000 1.386 299 H HN 0.095 nan 8.280 nan 0.000 0.567 300 I N 2.959 123.197 120.570 -0.552 0.000 2.416 300 I HA -0.082 4.089 4.170 0.002 0.000 0.288 300 I C 0.888 176.830 176.117 -0.291 0.000 1.051 300 I CA -0.355 60.615 61.300 -0.549 0.000 1.375 300 I CB 0.324 37.923 38.000 -0.670 0.000 1.407 300 I HN 0.269 nan 8.210 nan 0.000 0.516 301 Y N 4.211 124.398 120.300 -0.189 0.000 2.458 301 Y HA 0.604 5.154 4.550 0.001 0.000 0.254 301 Y C 0.918 176.730 175.900 -0.147 0.000 1.120 301 Y CA -0.054 57.969 58.100 -0.128 0.000 1.282 301 Y CB -0.055 38.366 38.460 -0.065 0.000 1.109 301 Y HN 0.669 nan 8.280 nan 0.000 0.526 302 G N -0.520 108.025 108.800 -0.425 0.000 2.236 302 G HA2 -0.076 3.885 3.960 0.002 0.000 0.231 302 G HA3 -0.076 3.885 3.960 0.002 0.000 0.231 302 G C -1.454 173.127 174.900 -0.531 0.000 1.334 302 G CA -0.858 44.007 45.100 -0.390 0.000 1.137 302 G HN 0.218 nan 8.290 nan 0.000 0.482 303 W N 0.467 121.791 121.300 0.040 0.000 2.390 303 W HA 0.741 5.402 4.660 0.001 0.000 0.362 303 W C 0.079 176.759 176.519 0.268 0.000 1.206 303 W CA 0.018 57.413 57.345 0.083 0.000 1.355 303 W CB 1.196 30.767 29.460 0.185 0.000 1.278 303 W HN 0.600 nan 8.180 nan 0.000 0.653 304 D N -0.454 120.280 120.400 0.555 0.000 2.579 304 D HA 0.254 4.895 4.640 0.002 0.000 0.257 304 D C -0.997 175.539 176.300 0.392 0.000 1.176 304 D CA -0.711 53.564 54.000 0.458 0.000 0.914 304 D CB 1.917 43.020 40.800 0.505 0.000 1.431 304 D HN 0.384 nan 8.370 nan 0.000 0.454 305 K N -0.010 120.577 120.400 0.312 0.000 2.109 305 K HA 0.697 5.018 4.320 0.002 0.000 0.243 305 K C -0.452 176.372 176.600 0.374 0.000 1.006 305 K CA -0.734 55.761 56.287 0.347 0.000 0.917 305 K CB 1.951 34.632 32.500 0.302 0.000 1.081 305 K HN 0.406 nan 8.250 nan 0.000 0.468 306 M N 1.245 121.120 119.600 0.457 0.000 2.470 306 M HA 0.197 4.678 4.480 0.002 0.000 0.285 306 M C -1.510 174.909 176.300 0.198 0.000 1.213 306 M CA -0.432 55.060 55.300 0.320 0.000 0.901 306 M CB 2.615 35.362 32.600 0.246 0.000 1.718 306 M HN 1.004 nan 8.290 nan 0.000 0.469 307 S N 1.872 117.410 115.700 -0.270 0.000 2.638 307 S HA 1.015 5.486 4.470 0.002 0.000 0.298 307 S C -0.357 174.138 174.600 -0.176 0.000 1.111 307 S CA -0.202 57.588 58.200 -0.684 0.000 1.027 307 S CB 1.978 64.198 63.200 -1.634 0.000 1.064 307 S HN 0.960 nan 8.310 nan 0.000 0.525 308 G N 0.783 109.504 108.800 -0.130 0.000 2.870 308 G HA2 0.617 4.578 3.960 0.002 0.000 0.299 308 G HA3 0.617 4.578 3.960 0.002 0.000 0.299 308 G C -1.714 173.173 174.900 -0.022 0.000 1.324 308 G CA -0.898 44.247 45.100 0.074 0.000 0.808 308 G HN 0.591 nan 8.290 nan 0.000 0.535 309 K N 1.308 121.753 120.400 0.075 0.000 2.206 309 K HA 0.380 4.701 4.320 0.002 0.000 0.264 309 K C -0.593 176.080 176.600 0.123 0.000 0.967 309 K CA -0.548 55.770 56.287 0.051 0.000 0.844 309 K CB 2.030 34.568 32.500 0.064 0.000 1.099 309 K HN 0.784 nan 8.250 nan 0.000 0.441 310 D N 0.742 121.161 120.400 0.030 0.000 2.478 310 D HA 0.031 4.672 4.640 0.002 0.000 0.269 310 D C 0.828 177.047 176.300 -0.136 0.000 1.232 310 D CA -0.337 53.655 54.000 -0.013 0.000 1.059 310 D CB 0.558 41.299 40.800 -0.099 0.000 1.104 310 D HN 0.415 nan 8.370 nan 0.000 0.566 311 K N -0.958 119.133 120.400 -0.516 0.000 2.442 311 K HA -0.062 4.259 4.320 0.002 0.000 0.198 311 K C 0.389 176.827 176.600 -0.270 0.000 1.044 311 K CA 0.824 56.658 56.287 -0.754 0.000 0.948 311 K CB -0.350 31.506 32.500 -1.072 0.000 0.762 311 K HN 0.199 nan 8.250 nan 0.000 0.472 312 N N 0.404 119.000 118.700 -0.174 0.000 2.236 312 N HA 0.060 4.801 4.740 0.002 0.000 0.196 312 N C 0.728 176.210 175.510 -0.046 0.000 1.114 312 N CA 0.800 53.795 53.050 -0.091 0.000 0.859 312 N CB 1.249 39.685 38.487 -0.085 0.000 0.982 312 N HN 0.512 nan 8.380 nan 0.000 0.493 313 G N 1.033 109.815 108.800 -0.031 0.000 2.157 313 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 313 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 313 G C -0.180 174.710 174.900 -0.016 0.000 0.979 313 G CA -0.175 44.923 45.100 -0.003 0.000 0.650 313 G HN 0.386 nan 8.290 nan 0.000 0.529 314 N N 0.600 119.278 118.700 -0.037 0.000 2.515 314 N HA 0.520 5.261 4.740 0.002 0.000 0.279 314 N C 0.358 175.826 175.510 -0.070 0.000 1.164 314 N CA 0.125 53.148 53.050 -0.045 0.000 0.982 314 N CB 0.649 39.107 38.487 -0.049 0.000 1.170 314 N HN 0.108 nan 8.380 nan 0.000 0.474 315 T N 1.471 115.976 114.554 -0.081 0.000 2.902 315 T HA 0.142 4.493 4.350 0.002 0.000 0.301 315 T C 0.045 174.616 174.700 -0.214 0.000 1.012 315 T CA 0.291 62.292 62.100 -0.165 0.000 1.151 315 T CB -0.136 68.648 68.868 -0.140 0.000 0.946 315 T HN 0.318 nan 8.240 nan 0.000 0.542 316 I N 2.606 122.955 120.570 -0.368 0.000 2.545 316 I HA 0.541 4.712 4.170 0.002 0.000 0.292 316 I C -1.555 174.110 176.117 -0.753 0.000 1.040 316 I CA -1.266 59.757 61.300 -0.461 0.000 1.068 316 I CB 1.498 39.213 38.000 -0.476 0.000 1.251 316 I HN 0.649 nan 8.210 nan 0.000 0.424 317 W N 6.601 127.597 121.300 -0.507 0.000 2.433 317 W HA 0.503 5.164 4.660 0.001 0.000 0.315 317 W C -1.130 175.023 176.519 -0.609 0.000 1.087 317 W CA -0.315 56.779 57.345 -0.419 0.000 1.205 317 W CB 1.324 30.674 29.460 -0.183 0.000 1.288 317 W HN 0.174 nan 8.180 nan 0.000 0.504 318 F N 3.596 123.629 119.950 0.137 0.000 2.411 318 F HA 0.350 4.878 4.527 0.001 0.000 0.352 318 F C 0.400 176.275 175.800 0.125 0.000 1.123 318 F CA -1.000 57.008 58.000 0.013 0.000 1.044 318 F CB 0.620 39.507 39.000 -0.189 0.000 1.135 318 F HN 0.195 nan 8.300 nan 0.000 0.461 319 N N 4.978 123.807 118.700 0.216 0.000 2.473 319 N HA 0.278 5.019 4.740 0.002 0.000 0.291 319 N C -1.818 173.730 175.510 0.064 0.000 1.083 319 N CA -1.771 51.367 53.050 0.146 0.000 0.951 319 N CB 1.610 40.142 38.487 0.076 0.000 1.164 319 N HN 0.214 nan 8.380 nan 0.000 0.480 320 P HA -0.165 nan 4.420 nan 0.000 0.218 320 P C 0.946 178.114 177.300 -0.220 0.000 1.149 320 P CA 1.348 64.451 63.100 0.005 0.000 0.817 320 P CB 0.345 32.270 31.700 0.374 0.000 0.785 321 E N 0.290 120.440 120.200 -0.083 0.000 2.268 321 E HA -0.172 4.179 4.350 0.002 0.000 0.195 321 E C 0.613 177.128 176.600 -0.141 0.000 0.995 321 E CA 1.086 57.423 56.400 -0.104 0.000 0.836 321 E CB -0.874 28.814 29.700 -0.021 0.000 0.763 321 E HN 0.249 nan 8.360 nan 0.000 0.491 322 D N 0.633 120.953 120.400 -0.135 0.000 2.349 322 D HA 0.134 4.774 4.640 0.002 0.000 0.214 322 D C 0.023 176.205 176.300 -0.196 0.000 1.063 322 D CA 0.136 54.072 54.000 -0.105 0.000 0.847 322 D CB 0.573 41.364 40.800 -0.015 0.000 0.933 322 D HN 0.001 nan 8.370 nan 0.000 0.513 323 S N -0.221 115.218 115.700 -0.435 0.000 2.718 323 S HA 0.430 4.901 4.470 0.002 0.000 0.300 323 S C 0.514 174.662 174.600 -0.754 0.000 1.117 323 S CA -0.786 56.993 58.200 -0.701 0.000 1.002 323 S CB 1.910 64.292 63.200 -1.363 0.000 1.092 323 S HN -0.042 nan 8.310 nan 0.000 0.542 324 R N 1.051 121.202 120.500 -0.582 0.000 4.071 324 R HA 0.254 4.595 4.340 0.002 0.000 0.220 324 R C -1.333 174.757 176.300 -0.350 0.000 1.614 324 R CA 0.009 55.923 56.100 -0.309 0.000 1.505 324 R CB -0.352 29.996 30.300 0.080 0.000 1.384 324 R HN 0.274 nan 8.270 nan 0.000 0.758 325 F N 1.735 121.027 119.950 -1.098 0.000 2.361 325 F HA 0.430 4.958 4.527 0.001 0.000 0.364 325 F C -0.115 174.894 175.800 -1.318 0.000 1.117 325 F CA -1.588 55.569 58.000 -1.406 0.000 1.071 325 F CB 0.376 38.065 39.000 -2.185 0.000 1.188 325 F HN 0.059 nan 8.300 nan 0.000 0.464 326 F N 0.644 120.623 119.950 0.049 0.000 2.599 326 F HA 0.569 5.097 4.527 0.001 0.000 0.311 326 F C -0.141 175.922 175.800 0.438 0.000 1.076 326 F CA -1.009 57.129 58.000 0.229 0.000 0.937 326 F CB 2.019 41.086 39.000 0.111 0.000 1.282 326 F HN 0.277 nan 8.300 nan 0.000 0.460 327 E N 0.261 120.820 120.200 0.598 0.000 2.299 327 E HA 0.456 4.807 4.350 0.002 0.000 0.265 327 E C -2.043 174.803 176.600 0.410 0.000 0.911 327 E CA -1.092 55.590 56.400 0.470 0.000 0.789 327 E CB 3.164 33.071 29.700 0.346 0.000 1.246 327 E HN 0.543 nan 8.360 nan 0.000 0.427 328 Y N 1.241 121.663 120.300 0.203 0.000 2.332 328 Y HA 0.202 4.753 4.550 0.002 0.000 0.325 328 Y C -0.867 175.126 175.900 0.155 0.000 1.054 328 Y CA -0.906 57.287 58.100 0.154 0.000 1.119 328 Y CB 0.904 39.436 38.460 0.121 0.000 1.168 328 Y HN 0.538 nan 8.280 nan 0.000 0.439 329 K N 2.773 122.971 120.400 -0.336 0.000 3.156 329 K HA -0.167 4.154 4.320 0.002 0.000 0.266 329 K C -0.318 176.310 176.600 0.046 0.000 0.966 329 K CA 1.050 57.191 56.287 -0.243 0.000 0.719 329 K CB -1.345 30.882 32.500 -0.455 0.000 1.333 329 K HN 0.614 nan 8.250 nan 0.000 0.468 330 S N 0.250 115.990 115.700 0.066 0.000 2.572 330 S HA 0.316 4.787 4.470 0.002 0.000 0.279 330 S C -0.029 174.646 174.600 0.125 0.000 1.341 330 S CA -0.313 57.920 58.200 0.056 0.000 1.043 330 S CB 0.230 63.400 63.200 -0.050 0.000 0.887 330 S HN 0.370 nan 8.310 nan 0.000 0.516 331 Y N -1.154 119.117 120.300 -0.048 0.000 2.705 331 Y HA 0.848 5.400 4.550 0.003 0.000 0.332 331 Y C 0.149 176.020 175.900 -0.049 0.000 1.157 331 Y CA -0.775 57.299 58.100 -0.043 0.000 1.091 331 Y CB 0.356 38.799 38.460 -0.028 0.000 1.301 331 Y HN 1.047 nan 8.280 nan 0.000 0.488 332 G N -0.391 108.448 108.800 0.065 0.000 2.756 332 G HA2 0.241 4.202 3.960 0.002 0.000 0.678 332 G HA3 0.241 4.202 3.960 0.002 0.000 0.678 332 G C 0.441 175.316 174.900 -0.041 0.000 1.349 332 G CA 0.017 45.099 45.100 -0.030 0.000 0.847 332 G HN 1.694 nan 8.290 nan 0.000 0.548 333 A N -0.548 122.249 122.820 -0.039 0.000 2.067 333 A HA 0.386 4.707 4.320 0.002 0.000 0.219 333 A C 2.551 180.096 177.584 -0.065 0.000 1.158 333 A CA 2.304 54.322 52.037 -0.032 0.000 0.661 333 A CB -0.469 18.523 19.000 -0.013 0.000 0.801 333 A HN 2.307 nan 8.150 nan 0.000 0.452 334 G N -1.234 107.494 108.800 -0.120 0.000 2.985 334 G HA2 0.354 4.315 3.960 0.002 0.000 0.209 334 G HA3 0.354 4.315 3.960 0.002 0.000 0.209 334 G C 0.623 175.402 174.900 -0.201 0.000 1.165 334 G CA 0.586 45.573 45.100 -0.188 0.000 0.776 334 G HN 0.730 nan 8.290 nan 0.000 0.541 335 A N 1.653 124.385 122.820 -0.147 0.000 3.094 335 A HA 0.571 4.892 4.320 0.002 0.000 0.288 335 A C 0.806 178.353 177.584 -0.061 0.000 1.519 335 A CA -0.206 51.758 52.037 -0.122 0.000 1.227 335 A CB -0.691 18.255 19.000 -0.090 0.000 1.175 335 A HN 0.269 nan 8.150 nan 0.000 0.568 336 T N -1.534 112.983 114.554 -0.062 0.000 2.928 336 T HA 0.610 4.961 4.350 0.002 0.000 0.284 336 T C -0.255 174.449 174.700 0.007 0.000 1.008 336 T CA -0.663 61.426 62.100 -0.019 0.000 1.057 336 T CB 1.619 70.479 68.868 -0.013 0.000 1.018 336 T HN 0.214 nan 8.240 nan 0.000 0.493 337 V N 2.888 122.819 119.914 0.028 0.000 2.378 337 V HA 0.738 4.859 4.120 0.002 0.000 0.288 337 V C 0.017 176.147 176.094 0.061 0.000 1.016 337 V CA -0.524 61.808 62.300 0.053 0.000 0.840 337 V CB 0.681 32.534 31.823 0.050 0.000 0.994 337 V HN 1.325 nan 8.190 nan 0.000 0.431 338 S N 3.110 118.860 115.700 0.083 0.000 2.588 338 S HA 0.399 4.870 4.470 0.002 0.000 0.269 338 S C 0.682 175.347 174.600 0.107 0.000 1.157 338 S CA -0.356 57.895 58.200 0.083 0.000 0.824 338 S CB 1.778 65.021 63.200 0.073 0.000 1.126 338 S HN 0.778 nan 8.310 nan 0.000 0.464 339 K N 0.728 121.185 120.400 0.094 0.000 2.163 339 K HA -0.285 4.036 4.320 0.002 0.000 0.210 339 K C 0.451 177.123 176.600 0.120 0.000 1.048 339 K CA 2.736 59.082 56.287 0.098 0.000 0.928 339 K CB -0.941 31.604 32.500 0.075 0.000 0.716 339 K HN 0.666 nan 8.250 nan 0.000 0.459 340 D N -0.040 120.441 120.400 0.134 0.000 2.363 340 D HA 0.008 4.649 4.640 0.002 0.000 0.220 340 D C 0.066 176.532 176.300 0.277 0.000 0.994 340 D CA 0.606 54.712 54.000 0.177 0.000 0.890 340 D CB 0.200 41.104 40.800 0.173 0.000 0.906 340 D HN 0.211 nan 8.370 nan 0.000 0.530 341 R N 0.785 121.440 120.500 0.257 0.000 2.443 341 R HA 0.357 4.698 4.340 0.002 0.000 0.287 341 R C -0.661 175.816 176.300 0.295 0.000 1.425 341 R CA -0.701 55.613 56.100 0.356 0.000 1.300 341 R CB 1.024 31.480 30.300 0.259 0.000 1.129 341 R HN -0.085 nan 8.270 nan 0.000 0.577 342 R N 1.317 121.983 120.500 0.278 0.000 2.623 342 R HA 0.056 4.397 4.340 0.002 0.000 0.271 342 R C 0.098 176.642 176.300 0.407 0.000 1.043 342 R CA 0.287 56.569 56.100 0.304 0.000 1.083 342 R CB 0.502 30.982 30.300 0.301 0.000 0.974 342 R HN 0.225 nan 8.270 nan 0.000 0.436 343 Q N 2.334 122.340 119.800 0.345 0.000 2.337 343 Q HA 0.331 4.672 4.340 0.002 0.000 0.266 343 Q C -0.461 175.706 176.000 0.279 0.000 1.023 343 Q CA -0.700 55.291 55.803 0.313 0.000 0.829 343 Q CB 2.141 31.012 28.738 0.221 0.000 1.306 343 Q HN 0.452 nan 8.270 nan 0.000 0.449 344 L N 1.712 123.108 121.223 0.287 0.000 2.417 344 L HA 0.253 4.593 4.340 0.002 0.000 0.268 344 L C 1.153 178.174 176.870 0.251 0.000 1.158 344 L CA -0.342 54.599 54.840 0.169 0.000 0.819 344 L CB 0.500 42.616 42.059 0.095 0.000 1.112 344 L HN 0.703 nan 8.230 nan 0.000 0.458 345 T N -2.643 111.989 114.554 0.131 0.000 2.788 345 T HA 0.051 4.402 4.350 0.002 0.000 0.287 345 T C 0.797 175.568 174.700 0.117 0.000 1.007 345 T CA -0.777 61.411 62.100 0.147 0.000 1.005 345 T CB 0.923 69.837 68.868 0.077 0.000 1.012 345 T HN 0.517 nan 8.240 nan 0.000 0.530 346 D N 1.007 121.506 120.400 0.166 0.000 2.133 346 D HA -0.120 4.521 4.640 0.002 0.000 0.195 346 D C 2.351 178.628 176.300 -0.037 0.000 0.997 346 D CA 1.812 55.865 54.000 0.089 0.000 0.840 346 D CB -0.810 40.075 40.800 0.142 0.000 0.947 346 D HN 0.753 nan 8.370 nan 0.000 0.452 347 A N 0.733 123.552 122.820 -0.002 0.000 1.902 347 A HA -0.220 4.101 4.320 0.002 0.000 0.217 347 A C 2.157 179.719 177.584 -0.036 0.000 1.181 347 A CA 1.427 53.454 52.037 -0.016 0.000 0.623 347 A CB -0.583 18.416 19.000 -0.002 0.000 0.818 347 A HN 0.222 nan 8.150 nan 0.000 0.443 348 Q N -0.732 119.048 119.800 -0.034 0.000 2.119 348 Q HA -0.049 4.292 4.340 0.002 0.000 0.201 348 Q C 2.389 178.410 176.000 0.035 0.000 0.972 348 Q CA 1.203 56.999 55.803 -0.013 0.000 0.847 348 Q CB -0.369 28.356 28.738 -0.023 0.000 0.903 348 Q HN 0.682 nan 8.270 nan 0.000 0.433 349 A N 1.121 123.853 122.820 -0.147 0.000 1.972 349 A HA -0.125 4.196 4.320 0.002 0.000 0.219 349 A C 2.245 179.786 177.584 -0.072 0.000 1.169 349 A CA 1.488 53.352 52.037 -0.288 0.000 0.635 349 A CB -0.683 17.573 19.000 -1.240 0.000 0.810 349 A HN 0.394 nan 8.150 nan 0.000 0.446 350 A N -0.480 122.291 122.820 -0.082 0.000 2.125 350 A HA -0.071 4.250 4.320 0.002 0.000 0.219 350 A C 1.626 179.191 177.584 -0.032 0.000 1.156 350 A CA 1.381 53.394 52.037 -0.041 0.000 0.671 350 A CB -0.269 18.708 19.000 -0.039 0.000 0.794 350 A HN 0.440 nan 8.150 nan 0.000 0.459 351 E N -1.273 118.899 120.200 -0.046 0.000 2.481 351 E HA -0.027 4.324 4.350 0.002 0.000 0.195 351 E C -0.278 176.151 176.600 -0.285 0.000 1.047 351 E CA 0.523 56.825 56.400 -0.165 0.000 0.867 351 E CB -0.170 29.370 29.700 -0.267 0.000 0.858 351 E HN 0.846 nan 8.360 nan 0.000 0.513 352 Y N 0.661 120.968 120.300 0.012 0.000 2.751 352 Y HA 0.088 4.639 4.550 0.001 0.000 0.289 352 Y C 0.877 176.732 175.900 -0.074 0.000 1.110 352 Y CA -0.544 57.543 58.100 -0.022 0.000 1.251 352 Y CB 0.117 38.605 38.460 0.048 0.000 1.178 352 Y HN -0.161 nan 8.280 nan 0.000 0.540 353 T N -3.420 111.125 114.554 -0.014 0.000 2.813 353 T HA -0.016 4.335 4.350 0.002 0.000 0.297 353 T C 1.333 175.959 174.700 -0.124 0.000 1.036 353 T CA -0.422 61.651 62.100 -0.045 0.000 1.044 353 T CB 1.357 70.190 68.868 -0.058 0.000 0.993 353 T HN 0.477 nan 8.240 nan 0.000 0.535 354 Q N 0.523 120.240 119.800 -0.138 0.000 2.096 354 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 354 Q C 2.417 178.256 176.000 -0.269 0.000 0.982 354 Q CA 1.961 57.615 55.803 -0.248 0.000 0.850 354 Q CB -0.534 28.005 28.738 -0.332 0.000 0.901 354 Q HN 0.858 nan 8.270 nan 0.000 0.422 355 S N -0.164 115.411 115.700 -0.208 0.000 2.359 355 S HA -0.170 4.301 4.470 0.002 0.000 0.224 355 S C 1.825 176.331 174.600 -0.157 0.000 1.035 355 S CA 1.369 59.465 58.200 -0.173 0.000 1.018 355 S CB -0.076 63.049 63.200 -0.125 0.000 0.876 355 S HN 0.319 nan 8.310 nan 0.000 0.448 356 K N 0.430 120.727 120.400 -0.172 0.000 2.057 356 K HA 0.024 4.345 4.320 0.002 0.000 0.206 356 K C 2.184 178.570 176.600 -0.357 0.000 1.050 356 K CA 1.261 57.443 56.287 -0.176 0.000 0.935 356 K CB -0.736 31.671 32.500 -0.154 0.000 0.715 356 K HN 0.350 nan 8.250 nan 0.000 0.439 357 V N 1.709 121.289 119.914 -0.558 0.000 2.453 357 V HA -0.149 3.972 4.120 0.002 0.000 0.247 357 V C 2.121 178.048 176.094 -0.278 0.000 1.048 357 V CA 1.373 63.209 62.300 -0.773 0.000 1.049 357 V CB -0.279 31.224 31.823 -0.533 0.000 0.672 357 V HN 0.217 nan 8.190 nan 0.000 0.457 358 L N -0.750 120.366 121.223 -0.178 0.000 2.607 358 L HA 0.406 4.746 4.340 0.002 0.000 0.228 358 L C 1.629 178.524 176.870 0.041 0.000 1.123 358 L CA 0.575 55.402 54.840 -0.021 0.000 0.890 358 L CB -0.556 41.422 42.059 -0.136 0.000 1.103 358 L HN 0.505 nan 8.230 nan 0.000 0.468 359 G N 2.379 111.169 108.800 -0.016 0.000 2.591 359 G HA2 -0.438 3.523 3.960 0.002 0.000 0.298 359 G HA3 -0.438 3.523 3.960 0.002 0.000 0.298 359 G C 0.488 175.395 174.900 0.011 0.000 1.195 359 G CA 0.567 45.677 45.100 0.016 0.000 0.989 359 G HN 0.519 nan 8.290 nan 0.000 0.551 360 D N -0.203 120.226 120.400 0.048 0.000 2.349 360 D HA 0.142 4.783 4.640 0.002 0.000 0.224 360 D C 0.670 177.029 176.300 0.099 0.000 1.029 360 D CA 0.552 54.578 54.000 0.044 0.000 0.879 360 D CB -0.146 40.676 40.800 0.037 0.000 0.906 360 D HN 0.473 nan 8.370 nan 0.000 0.528 361 W N 1.905 123.146 121.300 -0.099 0.000 2.335 361 W HA 0.474 5.136 4.660 0.002 0.000 0.307 361 W C -0.899 175.516 176.519 -0.174 0.000 1.117 361 W CA -0.936 56.339 57.345 -0.118 0.000 1.228 361 W CB 1.037 30.432 29.460 -0.107 0.000 1.240 361 W HN -0.323 nan 8.180 nan 0.000 0.468 362 T N 9.251 123.529 114.554 -0.460 0.000 2.801 362 T HA 0.271 4.622 4.350 0.002 0.000 0.306 362 T C -2.454 171.675 174.700 -0.953 0.000 1.020 362 T CA -1.285 60.410 62.100 -0.675 0.000 0.948 362 T CB 0.838 69.501 68.868 -0.342 0.000 0.962 362 T HN 0.142 nan 8.240 nan 0.000 0.465 363 P HA 0.213 nan 4.420 nan 0.000 0.267 363 P C -0.195 176.700 177.300 -0.675 0.000 1.209 363 P CA -0.099 62.210 63.100 -1.318 0.000 0.763 363 P CB 0.266 30.841 31.700 -1.874 0.000 0.816 364 T N 0.998 115.448 114.554 -0.173 0.000 2.909 364 T HA 0.657 5.008 4.350 0.002 0.000 0.299 364 T C -0.454 174.378 174.700 0.221 0.000 1.073 364 T CA -0.944 61.185 62.100 0.048 0.000 0.999 364 T CB 0.798 69.655 68.868 -0.018 0.000 1.098 364 T HN 0.034 nan 8.240 nan 0.000 0.477 365 L N 2.018 123.340 121.223 0.165 0.000 2.375 365 L HA 0.578 4.919 4.340 0.002 0.000 0.268 365 L C -1.607 175.190 176.870 -0.122 0.000 1.058 365 L CA -2.108 52.734 54.840 0.004 0.000 0.803 365 L CB 0.327 42.365 42.059 -0.034 0.000 1.212 365 L HN 0.584 nan 8.230 nan 0.000 0.451 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.933 63.100 -0.279 0.000 0.800 366 P CB 0.000 31.475 31.700 -0.375 0.000 0.726