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 3fvr_1_M DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG SQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 Q N 2.410 122.234 119.800 0.040 0.000 2.922 2 Q HA -0.067 4.273 4.340 -0.000 0.000 0.398 2 Q C -0.764 175.327 176.000 0.151 0.000 1.336 2 Q CA 0.826 56.676 55.803 0.079 0.000 1.005 2 Q CB -0.384 28.390 28.738 0.060 0.000 1.269 2 Q HN 0.456 nan 8.270 nan 0.000 0.550 3 L N 4.031 125.338 121.223 0.140 0.000 2.640 3 L HA -0.157 4.183 4.340 -0.000 0.000 0.300 3 L C 0.975 178.002 176.870 0.261 0.000 1.259 3 L CA 1.085 56.023 54.840 0.163 0.000 0.879 3 L CB -0.329 41.753 42.059 0.038 0.000 1.125 3 L HN 0.925 nan 8.230 nan 0.000 0.507 4 F N -2.165 117.768 119.950 -0.028 0.000 2.801 4 F HA 0.349 4.876 4.527 0.000 0.000 0.381 4 F C 0.433 176.205 175.800 -0.045 0.000 0.861 4 F CA -0.626 57.357 58.000 -0.029 0.000 1.039 4 F CB -0.263 38.728 39.000 -0.015 0.000 1.041 4 F HN 0.318 nan 8.300 nan 0.000 0.596 5 D N 1.805 121.535 120.400 -1.117 0.000 2.425 5 D HA 0.305 4.945 4.640 -0.000 0.000 0.274 5 D C 0.386 176.414 176.300 -0.452 0.000 1.242 5 D CA -0.130 53.343 54.000 -0.879 0.000 1.060 5 D CB 0.715 40.937 40.800 -0.963 0.000 1.112 5 D HN 0.106 nan 8.370 nan 0.000 0.561 6 L N 0.375 121.354 121.223 -0.406 0.000 2.482 6 L HA 0.049 4.389 4.340 -0.000 0.000 0.273 6 L C 1.124 177.819 176.870 -0.292 0.000 1.228 6 L CA -0.265 54.382 54.840 -0.320 0.000 0.827 6 L CB 0.185 42.030 42.059 -0.357 0.000 1.099 6 L HN 0.359 nan 8.230 nan 0.000 0.494 7 S N 1.074 116.639 115.700 -0.225 0.000 2.584 7 S HA 0.042 4.512 4.470 -0.000 0.000 0.270 7 S C 0.831 175.287 174.600 -0.240 0.000 1.346 7 S CA -0.672 57.413 58.200 -0.192 0.000 1.018 7 S CB 0.900 64.018 63.200 -0.138 0.000 0.899 7 S HN 0.561 nan 8.310 nan 0.000 0.542 8 L N 0.979 122.075 121.223 -0.211 0.000 2.079 8 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 8 L C 2.514 179.255 176.870 -0.216 0.000 1.081 8 L CA 2.145 56.839 54.840 -0.242 0.000 0.752 8 L CB -1.080 40.893 42.059 -0.144 0.000 0.896 8 L HN 0.997 nan 8.230 nan 0.000 0.433 9 E N -0.611 119.503 120.200 -0.144 0.000 2.110 9 E HA -0.248 4.103 4.350 -0.000 0.000 0.193 9 E C 1.926 178.457 176.600 -0.115 0.000 0.988 9 E CA 1.526 57.865 56.400 -0.102 0.000 0.804 9 E CB 0.014 29.671 29.700 -0.073 0.000 0.745 9 E HN 0.692 nan 8.360 nan 0.000 0.458 10 E N 0.218 120.327 120.200 -0.152 0.000 2.107 10 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 10 E C 2.295 178.787 176.600 -0.179 0.000 0.982 10 E CA 0.549 56.864 56.400 -0.143 0.000 0.809 10 E CB 0.005 29.607 29.700 -0.163 0.000 0.756 10 E HN 0.269 nan 8.360 nan 0.000 0.459 11 L N 1.218 122.226 121.223 -0.359 0.000 2.042 11 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 11 L C 2.315 178.954 176.870 -0.386 0.000 1.076 11 L CA 1.343 55.809 54.840 -0.624 0.000 0.749 11 L CB -0.352 40.869 42.059 -1.397 0.000 0.893 11 L HN 0.048 nan 8.230 nan 0.000 0.432 12 K N 0.139 120.408 120.400 -0.219 0.000 2.209 12 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 12 K C 1.757 178.430 176.600 0.123 0.000 1.048 12 K CA 1.185 57.541 56.287 0.116 0.000 0.940 12 K CB -0.015 32.535 32.500 0.083 0.000 0.729 12 K HN 0.335 nan 8.250 nan 0.000 0.451 13 K N -0.413 120.017 120.400 0.050 0.000 2.353 13 K HA 0.010 4.330 4.320 -0.000 0.000 0.195 13 K C -0.132 176.516 176.600 0.080 0.000 1.031 13 K CA -0.255 56.060 56.287 0.047 0.000 1.079 13 K CB 0.273 32.782 32.500 0.016 0.000 0.857 13 K HN 0.008 nan 8.250 nan 0.000 0.535 14 Y N 3.242 123.521 120.300 -0.034 0.000 2.650 14 Y HA 0.002 4.552 4.550 0.000 0.000 0.342 14 Y C -0.235 175.660 175.900 -0.009 0.000 1.110 14 Y CA -0.155 57.927 58.100 -0.029 0.000 1.438 14 Y CB 0.175 38.611 38.460 -0.042 0.000 1.181 14 Y HN -0.207 nan 8.280 nan 0.000 0.526 15 K N 9.333 129.453 120.400 -0.466 0.000 2.865 15 K HA 0.303 4.623 4.320 -0.000 0.000 0.215 15 K C -2.975 173.362 176.600 -0.439 0.000 1.120 15 K CA -1.684 54.294 56.287 -0.515 0.000 1.037 15 K CB 0.672 32.929 32.500 -0.404 0.000 1.233 15 K HN 0.417 nan 8.250 nan 0.000 0.577 16 P HA 0.007 nan 4.420 nan 0.000 0.269 16 P C -0.726 176.559 177.300 -0.025 0.000 1.209 16 P CA -0.218 62.730 63.100 -0.255 0.000 0.776 16 P CB 0.654 32.193 31.700 -0.268 0.000 0.876 17 K N 2.615 122.987 120.400 -0.047 0.000 2.448 17 K HA 0.073 4.393 4.320 -0.000 0.000 0.278 17 K C 0.668 177.205 176.600 -0.104 0.000 1.009 17 K CA 0.176 56.437 56.287 -0.043 0.000 0.995 17 K CB 0.297 32.763 32.500 -0.057 0.000 0.917 17 K HN 0.422 nan 8.250 nan 0.000 0.481 18 K N 0.668 120.973 120.400 -0.159 0.000 2.518 18 K HA -0.059 4.261 4.320 -0.000 0.000 0.276 18 K C 1.053 177.515 176.600 -0.230 0.000 0.974 18 K CA 0.659 56.769 56.287 -0.295 0.000 0.986 18 K CB 0.262 32.555 32.500 -0.345 0.000 0.901 18 K HN 0.653 nan 8.250 nan 0.000 0.497 19 T N -2.064 112.338 114.554 -0.253 0.000 3.085 19 T HA 0.238 4.588 4.350 -0.000 0.000 0.264 19 T C 0.485 175.033 174.700 -0.252 0.000 1.019 19 T CA -0.533 61.449 62.100 -0.196 0.000 0.910 19 T CB 0.431 69.222 68.868 -0.128 0.000 1.059 19 T HN 0.526 nan 8.240 nan 0.000 0.542 20 A N 2.261 124.859 122.820 -0.369 0.000 2.546 20 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 20 A C 0.609 178.034 177.584 -0.265 0.000 1.063 20 A CA -0.293 51.473 52.037 -0.453 0.000 0.757 20 A CB 0.031 18.537 19.000 -0.823 0.000 0.991 20 A HN 0.570 nan 8.150 nan 0.000 0.503 21 R N 2.632 122.984 120.500 -0.248 0.000 2.577 21 R HA 0.224 4.564 4.340 -0.000 0.000 0.269 21 R C -1.665 174.653 176.300 0.030 0.000 1.084 21 R CA -1.495 54.536 56.100 -0.115 0.000 1.163 21 R CB 0.007 30.228 30.300 -0.131 0.000 1.100 21 R HN 0.452 nan 8.270 nan 0.000 0.547 22 P HA -0.192 nan 4.420 nan 0.000 0.217 22 P C 0.202 177.601 177.300 0.164 0.000 1.148 22 P CA 1.389 64.544 63.100 0.093 0.000 0.828 22 P CB 0.096 31.837 31.700 0.068 0.000 0.783 23 D N -2.058 118.465 120.400 0.205 0.000 2.358 23 D HA -0.041 4.599 4.640 -0.000 0.000 0.224 23 D C 1.465 177.990 176.300 0.376 0.000 1.123 23 D CA -0.489 53.661 54.000 0.251 0.000 0.833 23 D CB -1.055 39.870 40.800 0.209 0.000 0.946 23 D HN 0.118 nan 8.370 nan 0.000 0.505 24 F N 2.047 122.141 119.950 0.240 0.000 2.025 24 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 24 F C 2.492 178.591 175.800 0.498 0.000 1.132 24 F CA 2.190 60.376 58.000 0.310 0.000 1.191 24 F CB -0.473 38.584 39.000 0.094 0.000 0.963 24 F HN 0.068 nan 8.300 nan 0.000 0.481 25 S N -0.463 115.621 115.700 0.639 0.000 2.370 25 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 25 S C 1.810 176.606 174.600 0.327 0.000 1.033 25 S CA 1.997 60.569 58.200 0.620 0.000 1.011 25 S CB -0.750 62.779 63.200 0.549 0.000 0.852 25 S HN 0.573 nan 8.310 nan 0.000 0.457 26 D N -0.234 120.313 120.400 0.244 0.000 2.117 26 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 26 D C 1.534 177.877 176.300 0.072 0.000 0.987 26 D CA 1.222 55.304 54.000 0.137 0.000 0.829 26 D CB -0.315 40.562 40.800 0.129 0.000 0.961 26 D HN 0.489 nan 8.370 nan 0.000 0.460 27 F N -0.541 119.350 119.950 -0.099 0.000 2.095 27 F HA -0.169 4.358 4.527 0.000 0.000 0.298 27 F C 1.668 177.222 175.800 -0.410 0.000 1.104 27 F CA 1.520 59.316 58.000 -0.340 0.000 1.232 27 F CB -0.598 38.049 39.000 -0.589 0.000 0.987 27 F HN 0.078 nan 8.300 nan 0.000 0.475 28 W N 0.910 122.096 121.300 -0.189 0.000 2.402 28 W HA -0.075 4.585 4.660 -0.000 0.000 0.286 28 W C 2.651 179.039 176.519 -0.218 0.000 1.221 28 W CA 1.228 58.419 57.345 -0.257 0.000 1.257 28 W CB -0.360 29.093 29.460 -0.012 0.000 1.120 28 W HN -0.054 nan 8.180 nan 0.000 0.551 29 K N 1.189 121.616 120.400 0.046 0.000 2.026 29 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 29 K C 1.801 178.360 176.600 -0.068 0.000 1.048 29 K CA 1.492 57.775 56.287 -0.007 0.000 0.929 29 K CB -0.178 32.323 32.500 0.001 0.000 0.713 29 K HN 0.044 nan 8.250 nan 0.000 0.439 30 K N 0.122 120.443 120.400 -0.131 0.000 2.097 30 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 30 K C 2.224 178.707 176.600 -0.195 0.000 1.050 30 K CA 1.466 57.665 56.287 -0.148 0.000 0.938 30 K CB -0.009 32.400 32.500 -0.151 0.000 0.718 30 K HN 0.064 nan 8.250 nan 0.000 0.442 31 S N 1.570 117.045 115.700 -0.373 0.000 2.368 31 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 31 S C 1.919 176.455 174.600 -0.107 0.000 1.030 31 S CA 0.998 58.978 58.200 -0.367 0.000 0.999 31 S CB -0.182 62.586 63.200 -0.721 0.000 0.844 31 S HN 0.191 nan 8.310 nan 0.000 0.459 32 L N 1.043 122.243 121.223 -0.038 0.000 2.131 32 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 32 L C 2.632 179.504 176.870 0.002 0.000 1.092 32 L CA 1.071 55.921 54.840 0.016 0.000 0.759 32 L CB -0.343 41.730 42.059 0.023 0.000 0.903 32 L HN 0.242 nan 8.230 nan 0.000 0.435 33 E N 0.595 120.784 120.200 -0.018 0.000 2.107 33 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 33 E C 1.948 178.550 176.600 0.003 0.000 0.982 33 E CA 1.218 57.610 56.400 -0.013 0.000 0.809 33 E CB 0.056 29.742 29.700 -0.024 0.000 0.756 33 E HN 0.402 nan 8.360 nan 0.000 0.459 34 E N -0.219 119.994 120.200 0.023 0.000 2.150 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 34 E C 2.004 178.649 176.600 0.074 0.000 0.985 34 E CA 0.897 57.331 56.400 0.057 0.000 0.814 34 E CB -0.143 29.649 29.700 0.153 0.000 0.752 34 E HN 0.227 nan 8.360 nan 0.000 0.466 35 L N 1.339 122.630 121.223 0.114 0.000 2.027 35 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 35 L C 2.361 179.248 176.870 0.029 0.000 1.074 35 L CA 1.685 56.590 54.840 0.108 0.000 0.745 35 L CB -0.308 41.817 42.059 0.111 0.000 0.898 35 L HN -0.114 nan 8.230 nan 0.000 0.433 36 R N -0.930 119.578 120.500 0.013 0.000 2.159 36 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 36 R C 1.986 178.278 176.300 -0.012 0.000 1.131 36 R CA 1.302 57.398 56.100 -0.006 0.000 0.982 36 R CB -0.123 30.170 30.300 -0.011 0.000 0.868 36 R HN 0.497 nan 8.270 nan 0.000 0.453 37 Q N -0.097 119.692 119.800 -0.018 0.000 2.437 37 Q HA -0.006 4.334 4.340 -0.000 0.000 0.210 37 Q C 0.003 175.982 176.000 -0.035 0.000 0.972 37 Q CA 0.584 56.373 55.803 -0.023 0.000 0.903 37 Q CB 0.222 28.942 28.738 -0.030 0.000 0.967 37 Q HN 0.132 nan 8.270 nan 0.000 0.486 38 V N 2.345 122.220 119.914 -0.065 0.000 2.370 38 V HA 0.138 4.258 4.120 -0.000 0.000 0.279 38 V C 0.335 176.429 176.094 -0.001 0.000 1.029 38 V CA -0.763 61.490 62.300 -0.078 0.000 0.870 38 V CB 1.736 33.438 31.823 -0.201 0.000 0.984 38 V HN -0.001 nan 8.190 nan 0.000 0.451 39 E N 2.860 123.083 120.200 0.038 0.000 2.324 39 E HA 0.222 4.572 4.350 -0.000 0.000 0.271 39 E C 1.145 177.772 176.600 0.046 0.000 1.028 39 E CA 0.333 56.754 56.400 0.034 0.000 0.890 39 E CB 1.716 31.440 29.700 0.039 0.000 1.004 39 E HN 0.761 nan 8.360 nan 0.000 0.431 40 A N 4.330 127.165 122.820 0.025 0.000 1.892 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 40 A C 0.676 178.303 177.584 0.073 0.000 1.188 40 A CA 1.394 53.456 52.037 0.042 0.000 0.631 40 A CB -0.445 18.530 19.000 -0.042 0.000 0.822 40 A HN 0.868 nan 8.150 nan 0.000 0.447 41 E N -0.698 119.528 120.200 0.043 0.000 2.199 41 E HA -0.152 4.198 4.350 -0.000 0.000 0.208 41 E C -2.151 174.487 176.600 0.063 0.000 1.310 41 E CA 0.315 56.743 56.400 0.046 0.000 0.709 41 E CB -1.620 28.110 29.700 0.051 0.000 1.127 41 E HN 0.652 nan 8.360 nan 0.000 0.354 42 P HA 0.007 nan 4.420 nan 0.000 0.272 42 P C -0.132 177.204 177.300 0.060 0.000 1.223 42 P CA 0.316 63.467 63.100 0.085 0.000 0.784 42 P CB 1.103 32.842 31.700 0.065 0.000 0.923 43 T N -0.497 114.092 114.554 0.057 0.000 2.912 43 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 43 T C -0.938 173.779 174.700 0.029 0.000 1.052 43 T CA -0.756 61.366 62.100 0.036 0.000 0.996 43 T CB 1.041 69.933 68.868 0.041 0.000 1.070 43 T HN 0.096 nan 8.240 nan 0.000 0.465 44 L N 1.542 122.774 121.223 0.015 0.000 2.386 44 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 44 L C -0.256 176.694 176.870 0.132 0.000 0.993 44 L CA -0.437 54.423 54.840 0.034 0.000 0.819 44 L CB 1.974 43.944 42.059 -0.148 0.000 1.294 44 L HN 0.902 nan 8.230 nan 0.000 0.414 45 E N 0.917 121.264 120.200 0.244 0.000 2.260 45 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 45 E C -0.891 175.919 176.600 0.350 0.000 0.887 45 E CA -0.466 56.086 56.400 0.253 0.000 0.777 45 E CB 1.589 31.401 29.700 0.187 0.000 1.205 45 E HN 0.659 nan 8.360 nan 0.000 0.414 46 S N 2.890 118.766 115.700 0.294 0.000 2.558 46 S HA 0.031 4.501 4.470 -0.000 0.000 0.288 46 S C -0.474 174.227 174.600 0.169 0.000 1.318 46 S CA -0.215 58.055 58.200 0.116 0.000 1.056 46 S CB 0.390 63.602 63.200 0.020 0.000 0.853 46 S HN 0.518 nan 8.310 nan 0.000 0.505 47 Y N 0.975 121.258 120.300 -0.029 0.000 2.346 47 Y HA 0.363 4.913 4.550 -0.000 0.000 0.332 47 Y C -0.957 174.950 175.900 0.011 0.000 0.985 47 Y CA -1.041 57.096 58.100 0.062 0.000 1.112 47 Y CB 1.173 39.753 38.460 0.200 0.000 1.170 47 Y HN 0.718 nan 8.280 nan 0.000 0.447 48 D N 4.496 124.720 120.400 -0.294 0.000 2.424 48 D HA 0.137 4.777 4.640 -0.000 0.000 0.244 48 D C -1.498 174.733 176.300 -0.115 0.000 1.134 48 D CA 1.281 55.164 54.000 -0.195 0.000 0.881 48 D CB 0.365 41.032 40.800 -0.221 0.000 1.191 48 D HN 0.484 nan 8.370 nan 0.000 0.445 49 Y N 2.240 122.473 120.300 -0.111 0.000 2.442 49 Y HA 0.272 4.822 4.550 -0.000 0.000 0.330 49 Y C -2.360 173.515 175.900 -0.043 0.000 1.100 49 Y CA -2.115 55.954 58.100 -0.052 0.000 1.034 49 Y CB 1.945 40.405 38.460 -0.000 0.000 1.285 49 Y HN 0.274 nan 8.280 nan 0.000 0.440 50 P HA 0.140 nan 4.420 nan 0.000 0.238 50 P C -1.027 176.318 177.300 0.075 0.000 1.729 50 P CA 0.552 63.583 63.100 -0.116 0.000 1.055 50 P CB 0.272 31.838 31.700 -0.223 0.000 1.980 51 V N 1.506 121.535 119.914 0.192 0.000 2.932 51 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 51 V C -0.997 175.142 176.094 0.075 0.000 1.147 51 V CA -1.043 61.360 62.300 0.171 0.000 0.951 51 V CB 3.095 35.062 31.823 0.240 0.000 1.031 51 V HN 0.172 nan 8.190 nan 0.000 0.426 52 K N 3.704 124.127 120.400 0.039 0.000 2.185 52 K HA 0.659 4.979 4.320 -0.000 0.000 0.269 52 K C 0.659 177.259 176.600 0.001 0.000 0.987 52 K CA 0.473 56.768 56.287 0.013 0.000 0.865 52 K CB 1.379 33.883 32.500 0.005 0.000 1.090 52 K HN 1.519 nan 8.250 nan 0.000 0.450 53 G N 1.358 110.154 108.800 -0.006 0.000 2.157 53 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.239 53 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.239 53 G C -0.638 174.243 174.900 -0.031 0.000 0.982 53 G CA -0.034 45.057 45.100 -0.016 0.000 0.650 53 G HN 0.496 nan 8.290 nan 0.000 0.527 54 V N 0.232 120.125 119.914 -0.035 0.000 2.851 54 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 54 V C -0.336 175.713 176.094 -0.075 0.000 1.129 54 V CA -1.132 61.130 62.300 -0.064 0.000 0.932 54 V CB 2.114 33.889 31.823 -0.080 0.000 1.024 54 V HN 0.248 nan 8.190 nan 0.000 0.426 55 K N 2.901 123.243 120.400 -0.097 0.000 2.235 55 K HA 0.767 5.087 4.320 -0.000 0.000 0.266 55 K C -1.193 175.233 176.600 -0.290 0.000 0.980 55 K CA -0.594 55.579 56.287 -0.189 0.000 0.849 55 K CB 2.314 34.736 32.500 -0.130 0.000 1.098 55 K HN 0.438 nan 8.250 nan 0.000 0.445 56 V N 3.815 123.513 119.914 -0.359 0.000 2.547 56 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 56 V C -0.968 174.937 176.094 -0.315 0.000 1.040 56 V CA -0.783 61.394 62.300 -0.204 0.000 0.913 56 V CB 0.722 32.531 31.823 -0.023 0.000 0.992 56 V HN 0.611 nan 8.190 nan 0.000 0.449 57 Y N 1.796 122.239 120.300 0.237 0.000 2.609 57 Y HA 0.751 5.301 4.550 -0.000 0.000 0.342 57 Y C -0.139 175.957 175.900 0.326 0.000 1.058 57 Y CA -1.223 57.048 58.100 0.285 0.000 1.055 57 Y CB 1.640 40.248 38.460 0.246 0.000 1.292 57 Y HN 0.511 nan 8.280 nan 0.000 0.476 58 R N 1.965 122.705 120.500 0.400 0.000 2.255 58 R HA 0.605 4.945 4.340 -0.000 0.000 0.326 58 R C -1.945 174.457 176.300 0.170 0.000 0.986 58 R CA -0.605 55.591 56.100 0.159 0.000 0.847 58 R CB 0.547 30.887 30.300 0.067 0.000 1.111 58 R HN 0.656 nan 8.270 nan 0.000 0.452 59 L N 3.847 125.165 121.223 0.158 0.000 2.317 59 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 59 L C -0.833 176.082 176.870 0.075 0.000 1.024 59 L CA 0.169 55.070 54.840 0.101 0.000 0.810 59 L CB 1.981 44.038 42.059 -0.003 0.000 1.240 59 L HN 0.894 nan 8.230 nan 0.000 0.427 60 T N 1.710 116.297 114.554 0.054 0.000 2.896 60 T HA 0.820 5.170 4.350 -0.000 0.000 0.297 60 T C -1.035 173.714 174.700 0.083 0.000 1.108 60 T CA -0.435 61.659 62.100 -0.010 0.000 1.004 60 T CB 1.565 70.418 68.868 -0.025 0.000 1.159 60 T HN 0.837 nan 8.240 nan 0.000 0.499 61 Y N -1.137 119.160 120.300 -0.004 0.000 2.641 61 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 61 Y C -1.150 174.758 175.900 0.014 0.000 1.174 61 Y CA -1.469 56.622 58.100 -0.014 0.000 1.057 61 Y CB 0.909 39.334 38.460 -0.058 0.000 1.322 61 Y HN 0.561 nan 8.280 nan 0.000 0.457 62 Q N 1.834 121.758 119.800 0.207 0.000 2.259 62 Q HA 0.627 4.967 4.340 -0.000 0.000 0.249 62 Q C -0.678 175.443 176.000 0.203 0.000 0.914 62 Q CA -0.284 55.601 55.803 0.136 0.000 0.904 62 Q CB 2.061 30.872 28.738 0.121 0.000 1.213 62 Q HN 0.854 nan 8.270 nan 0.000 0.428 63 S N 0.778 116.557 115.700 0.132 0.000 2.911 63 S HA 0.518 4.988 4.470 -0.000 0.000 0.319 63 S C -1.014 173.636 174.600 0.083 0.000 1.154 63 S CA -0.715 57.584 58.200 0.164 0.000 0.857 63 S CB 0.384 63.733 63.200 0.248 0.000 1.279 63 S HN 0.489 nan 8.310 nan 0.000 0.593 64 F N 2.269 122.208 119.950 -0.017 0.000 2.568 64 F HA 0.321 4.848 4.527 -0.000 0.000 0.394 64 F C 1.516 177.270 175.800 -0.076 0.000 1.032 64 F CA 1.804 59.767 58.000 -0.061 0.000 1.242 64 F CB -0.156 38.833 39.000 -0.018 0.000 0.966 64 F HN 0.889 nan 8.300 nan 0.000 0.560 65 G N 5.167 113.453 108.800 -0.856 0.000 2.168 65 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 65 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 65 G C 0.271 175.060 174.900 -0.185 0.000 0.997 65 G CA 0.315 45.054 45.100 -0.600 0.000 0.708 65 G HN 1.477 nan 8.290 nan 0.000 0.520 66 H N -1.460 117.528 119.070 -0.137 0.000 2.839 66 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 66 H C 0.626 175.928 175.328 -0.043 0.000 1.224 66 H CA 1.214 57.223 56.048 -0.065 0.000 1.144 66 H CB -1.890 27.830 29.762 -0.071 0.000 1.372 66 H HN 0.620 nan 8.280 nan 0.000 0.408 67 S N 0.684 116.406 115.700 0.037 0.000 2.537 67 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 67 S C 0.815 175.412 174.600 -0.005 0.000 1.272 67 S CA -0.775 57.438 58.200 0.023 0.000 1.050 67 S CB 2.338 65.553 63.200 0.025 0.000 0.961 67 S HN 0.299 nan 8.310 nan 0.000 0.496 68 K N 3.797 124.181 120.400 -0.027 0.000 2.273 68 K HA 0.230 4.550 4.320 -0.000 0.000 0.287 68 K C -0.697 175.811 176.600 -0.153 0.000 1.089 68 K CA -0.405 55.836 56.287 -0.077 0.000 0.909 68 K CB 0.090 32.563 32.500 -0.046 0.000 1.123 68 K HN 0.402 nan 8.250 nan 0.000 0.473 69 I N 3.537 123.909 120.570 -0.330 0.000 2.440 69 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 69 I C 0.406 176.279 176.117 -0.408 0.000 0.995 69 I CA -0.266 60.781 61.300 -0.421 0.000 1.306 69 I CB 1.346 38.933 38.000 -0.688 0.000 1.407 69 I HN 0.734 nan 8.210 nan 0.000 0.501 70 E N 2.086 122.180 120.200 -0.177 0.000 2.423 70 E HA 0.844 5.194 4.350 -0.000 0.000 0.269 70 E C -0.588 176.042 176.600 0.050 0.000 0.948 70 E CA -1.038 55.324 56.400 -0.063 0.000 0.802 70 E CB 2.935 32.569 29.700 -0.109 0.000 1.339 70 E HN 0.823 nan 8.360 nan 0.000 0.445 71 G N 0.092 108.930 108.800 0.063 0.000 2.340 71 G HA2 0.263 4.223 3.960 -0.000 0.000 0.300 71 G HA3 0.263 4.223 3.960 -0.000 0.000 0.300 71 G C -1.764 173.177 174.900 0.067 0.000 1.488 71 G CA -1.039 44.061 45.100 0.001 0.000 0.878 71 G HN 0.269 nan 8.290 nan 0.000 0.618 72 F N 0.279 120.328 119.950 0.164 0.000 2.384 72 F HA 0.593 5.120 4.527 -0.000 0.000 0.338 72 F C 0.026 176.081 175.800 0.425 0.000 1.103 72 F CA -0.249 57.860 58.000 0.181 0.000 1.157 72 F CB 1.548 40.536 39.000 -0.020 0.000 1.167 72 F HN 0.483 nan 8.300 nan 0.000 0.529 73 Y N 2.809 123.402 120.300 0.489 0.000 2.326 73 Y HA 0.688 5.238 4.550 -0.000 0.000 0.329 73 Y C -1.025 175.092 175.900 0.361 0.000 0.973 73 Y CA -1.478 56.883 58.100 0.434 0.000 1.162 73 Y CB 0.910 39.581 38.460 0.352 0.000 1.147 73 Y HN 0.631 nan 8.280 nan 0.000 0.456 74 A N 5.680 128.456 122.820 -0.072 0.000 2.318 74 A HA 0.827 5.147 4.320 -0.000 0.000 0.324 74 A C -1.633 175.743 177.584 -0.347 0.000 1.170 74 A CA -0.622 51.314 52.037 -0.168 0.000 0.810 74 A CB 0.998 19.949 19.000 -0.082 0.000 1.198 74 A HN 0.547 nan 8.150 nan 0.000 0.484 75 V N 3.831 123.578 119.914 -0.278 0.000 2.656 75 V HA 0.383 4.503 4.120 -0.000 0.000 0.307 75 V C -2.524 173.448 176.094 -0.203 0.000 1.051 75 V CA -1.890 60.250 62.300 -0.267 0.000 0.893 75 V CB 2.069 33.773 31.823 -0.199 0.000 0.999 75 V HN 0.772 nan 8.190 nan 0.000 0.426 76 P HA 0.044 nan 4.420 nan 0.000 0.264 76 P C -0.492 176.715 177.300 -0.155 0.000 1.193 76 P CA 0.071 62.994 63.100 -0.294 0.000 0.763 76 P CB 0.291 31.676 31.700 -0.524 0.000 0.810 77 D N 4.118 124.485 120.400 -0.055 0.000 2.600 77 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 77 D C -0.208 176.121 176.300 0.049 0.000 1.119 77 D CA 0.223 54.229 54.000 0.009 0.000 1.051 77 D CB -0.411 40.389 40.800 -0.001 0.000 1.106 77 D HN 0.305 nan 8.370 nan 0.000 0.491 78 Q N -0.515 119.357 119.800 0.120 0.000 2.756 78 Q HA 0.206 4.546 4.340 -0.000 0.000 0.295 78 Q C -0.872 175.246 176.000 0.196 0.000 0.903 78 Q CA -1.102 54.785 55.803 0.139 0.000 0.768 78 Q CB 0.226 29.042 28.738 0.130 0.000 1.472 78 Q HN 0.051 nan 8.270 nan 0.000 0.416 79 T N 0.083 114.687 114.554 0.083 0.000 2.902 79 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 79 T C 0.534 175.137 174.700 -0.161 0.000 1.012 79 T CA 0.792 62.894 62.100 0.004 0.000 1.151 79 T CB -0.016 68.844 68.868 -0.014 0.000 0.946 79 T HN 0.661 nan 8.240 nan 0.000 0.542 80 G N 4.786 113.413 108.800 -0.288 0.000 2.630 80 G HA2 0.627 4.587 3.960 -0.000 0.000 0.223 80 G HA3 0.627 4.587 3.960 -0.000 0.000 0.223 80 G C -2.139 172.590 174.900 -0.286 0.000 1.434 80 G CA -1.035 43.684 45.100 -0.635 0.000 1.057 80 G HN 0.786 nan 8.290 nan 0.000 0.570 81 P HA 0.204 nan 4.420 nan 0.000 0.272 81 P C -1.020 176.113 177.300 -0.278 0.000 1.223 81 P CA 0.131 63.119 63.100 -0.186 0.000 0.784 81 P CB 0.803 32.471 31.700 -0.053 0.000 0.923 82 H N 1.117 120.223 119.070 0.059 0.000 2.529 82 H HA 0.368 4.924 4.556 0.000 0.000 0.348 82 H C -2.020 173.356 175.328 0.081 0.000 1.152 82 H CA -1.917 54.163 56.048 0.054 0.000 1.202 82 H CB 1.625 31.426 29.762 0.066 0.000 1.562 82 H HN 0.366 nan 8.280 nan 0.000 0.515 83 P HA 0.287 nan 4.420 nan 0.000 0.274 83 P C -0.909 176.570 177.300 0.298 0.000 1.237 83 P CA -0.345 62.881 63.100 0.209 0.000 0.793 83 P CB 1.248 33.056 31.700 0.179 0.000 0.977 84 A N 2.197 125.176 122.820 0.266 0.000 2.479 84 A HA 0.830 5.150 4.320 -0.000 0.000 0.296 84 A C -1.198 176.460 177.584 0.123 0.000 1.121 84 A CA -0.824 51.359 52.037 0.244 0.000 0.743 84 A CB 1.221 20.346 19.000 0.209 0.000 1.323 84 A HN 0.484 nan 8.150 nan 0.000 0.415 85 L N 0.607 121.859 121.223 0.048 0.000 2.431 85 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 85 L C -1.253 175.540 176.870 -0.129 0.000 0.978 85 L CA -0.917 53.828 54.840 -0.159 0.000 0.822 85 L CB 2.338 44.119 42.059 -0.464 0.000 1.310 85 L HN 0.424 nan 8.230 nan 0.000 0.409 86 V N 2.982 122.767 119.914 -0.215 0.000 2.334 86 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 86 V C -0.046 175.673 176.094 -0.625 0.000 1.016 86 V CA -0.525 61.577 62.300 -0.330 0.000 0.832 86 V CB 1.566 33.207 31.823 -0.303 0.000 0.999 86 V HN 0.679 nan 8.190 nan 0.000 0.439 87 R N 4.564 124.701 120.500 -0.606 0.000 2.346 87 R HA 0.600 4.940 4.340 -0.000 0.000 0.311 87 R C -1.551 174.408 176.300 -0.569 0.000 0.983 87 R CA -0.404 55.394 56.100 -0.504 0.000 0.880 87 R CB 0.913 31.034 30.300 -0.299 0.000 1.100 87 R HN 0.498 nan 8.270 nan 0.000 0.453 88 F N 3.820 123.720 119.950 -0.083 0.000 2.458 88 F HA 0.282 4.809 4.527 -0.000 0.000 0.336 88 F C 0.455 176.247 175.800 -0.013 0.000 1.114 88 F CA -0.868 57.076 58.000 -0.094 0.000 0.987 88 F CB 1.245 40.193 39.000 -0.088 0.000 1.130 88 F HN 0.678 nan 8.300 nan 0.000 0.458 89 H N 0.350 119.538 119.070 0.197 0.000 2.509 89 H HA 0.712 5.268 4.556 -0.000 0.000 0.359 89 H C 0.315 175.762 175.328 0.198 0.000 1.253 89 H CA -1.015 55.133 56.048 0.167 0.000 1.373 89 H CB 0.332 30.166 29.762 0.120 0.000 1.555 89 H HN 0.706 nan 8.280 nan 0.000 0.586 90 G N -0.677 108.393 108.800 0.450 0.000 2.572 90 G HA2 0.111 4.071 3.960 -0.000 0.000 0.261 90 G HA3 0.111 4.071 3.960 -0.000 0.000 0.261 90 G C -1.061 174.110 174.900 0.453 0.000 1.197 90 G CA -0.755 44.584 45.100 0.398 0.000 0.870 90 G HN 0.744 nan 8.290 nan 0.000 0.548 91 Y N 1.317 121.758 120.300 0.235 0.000 2.804 91 Y HA -0.108 4.442 4.550 -0.000 0.000 0.338 91 Y C 1.623 177.645 175.900 0.204 0.000 1.252 91 Y CA 1.256 59.479 58.100 0.205 0.000 1.576 91 Y CB -0.143 38.390 38.460 0.121 0.000 1.223 91 Y HN 0.859 nan 8.280 nan 0.000 0.536 92 N N 2.887 121.495 118.700 -0.154 0.000 2.681 92 N HA -0.289 4.451 4.740 -0.000 0.000 0.250 92 N C -0.385 175.135 175.510 0.016 0.000 1.133 92 N CA 0.623 53.621 53.050 -0.087 0.000 0.732 92 N CB -0.878 37.601 38.487 -0.013 0.000 1.107 92 N HN 0.724 nan 8.380 nan 0.000 0.559 93 A N -0.047 122.828 122.820 0.092 0.000 2.630 93 A HA 0.297 4.617 4.320 -0.000 0.000 0.290 93 A C 0.303 177.964 177.584 0.128 0.000 1.267 93 A CA 0.197 52.351 52.037 0.194 0.000 0.950 93 A CB 0.482 19.658 19.000 0.292 0.000 1.144 93 A HN 0.313 nan 8.150 nan 0.000 0.527 94 S N 0.265 115.836 115.700 -0.215 0.000 2.433 94 S HA 0.653 5.123 4.470 -0.000 0.000 0.310 94 S C -1.367 173.134 174.600 -0.165 0.000 1.097 94 S CA -0.267 57.760 58.200 -0.289 0.000 1.103 94 S CB 0.090 62.748 63.200 -0.903 0.000 0.992 94 S HN 0.285 nan 8.310 nan 0.000 0.469 95 Y N 2.657 122.923 120.300 -0.056 0.000 2.328 95 Y HA 0.323 4.873 4.550 -0.000 0.000 0.337 95 Y C 0.446 176.367 175.900 0.035 0.000 0.966 95 Y CA -1.099 57.005 58.100 0.006 0.000 1.136 95 Y CB 1.072 39.555 38.460 0.038 0.000 1.170 95 Y HN 0.675 nan 8.280 nan 0.000 0.470 96 D N 2.535 123.032 120.400 0.161 0.000 2.751 96 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 96 D C 1.385 177.811 176.300 0.209 0.000 1.149 96 D CA 1.839 55.940 54.000 0.168 0.000 0.682 96 D CB -1.085 39.810 40.800 0.159 0.000 1.068 96 D HN 1.093 nan 8.370 nan 0.000 0.429 97 G N -1.174 107.730 108.800 0.173 0.000 2.186 97 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.266 97 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.266 97 G C 1.197 176.217 174.900 0.200 0.000 0.982 97 G CA 1.033 46.268 45.100 0.225 0.000 0.670 97 G HN 1.661 nan 8.290 nan 0.000 0.533 98 G N -0.866 108.010 108.800 0.126 0.000 2.258 98 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.274 98 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.274 98 G C 1.192 176.106 174.900 0.023 0.000 1.021 98 G CA 0.971 46.132 45.100 0.101 0.000 0.798 98 G HN 1.626 nan 8.290 nan 0.000 0.507 99 I N 0.193 120.683 120.570 -0.133 0.000 2.185 99 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 99 I C 2.420 178.326 176.117 -0.352 0.000 1.088 99 I CA 2.554 63.605 61.300 -0.415 0.000 1.347 99 I CB -0.174 37.319 38.000 -0.844 0.000 1.041 99 I HN 0.468 nan 8.210 nan 0.000 0.415 100 H N 0.332 119.398 119.070 -0.006 0.000 2.387 100 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 100 H C 1.778 177.084 175.328 -0.037 0.000 1.090 100 H CA 1.679 57.739 56.048 0.020 0.000 1.332 100 H CB -0.482 29.325 29.762 0.075 0.000 1.386 100 H HN 0.454 nan 8.280 nan 0.000 0.516 101 D N 0.592 121.045 120.400 0.088 0.000 2.149 101 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 101 D C 2.304 178.686 176.300 0.137 0.000 0.972 101 D CA 0.284 54.322 54.000 0.063 0.000 0.835 101 D CB 0.177 41.044 40.800 0.112 0.000 0.966 101 D HN 0.238 nan 8.370 nan 0.000 0.476 102 I N 1.035 121.677 120.570 0.120 0.000 2.179 102 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 102 I C 2.633 178.798 176.117 0.081 0.000 1.088 102 I CA 0.659 62.054 61.300 0.158 0.000 1.357 102 I CB -1.151 36.901 38.000 0.087 0.000 1.051 102 I HN -0.098 nan 8.210 nan 0.000 0.409 103 V N 1.743 121.590 119.914 -0.111 0.000 2.332 103 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 103 V C 2.309 178.376 176.094 -0.045 0.000 1.055 103 V CA 1.829 64.011 62.300 -0.196 0.000 1.038 103 V CB -0.773 30.729 31.823 -0.535 0.000 0.651 103 V HN 0.421 nan 8.190 nan 0.000 0.450 104 N N -1.069 117.618 118.700 -0.022 0.000 2.166 104 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 104 N C 1.523 177.090 175.510 0.095 0.000 1.019 104 N CA 1.540 54.587 53.050 -0.005 0.000 0.856 104 N CB -0.429 37.998 38.487 -0.100 0.000 0.993 104 N HN 0.634 nan 8.380 nan 0.000 0.426 105 W N 1.484 122.844 121.300 0.101 0.000 2.363 105 W HA -0.049 4.611 4.660 -0.000 0.000 0.296 105 W C 2.452 179.104 176.519 0.222 0.000 1.212 105 W CA 1.164 58.596 57.345 0.145 0.000 1.260 105 W CB -0.206 29.282 29.460 0.047 0.000 1.131 105 W HN 0.052 nan 8.180 nan 0.000 0.530 106 A N -0.169 122.846 122.820 0.324 0.000 1.930 106 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 106 A C 1.867 179.512 177.584 0.102 0.000 1.175 106 A CA 1.190 53.325 52.037 0.163 0.000 0.627 106 A CB -0.941 18.070 19.000 0.018 0.000 0.815 106 A HN 0.307 nan 8.150 nan 0.000 0.443 107 L N -1.221 120.055 121.223 0.089 0.000 2.275 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 107 L C 2.105 178.963 176.870 -0.020 0.000 1.119 107 L CA 0.803 55.646 54.840 0.005 0.000 0.790 107 L CB -0.480 41.562 42.059 -0.028 0.000 0.919 107 L HN 0.498 nan 8.230 nan 0.000 0.443 108 H N -0.424 118.703 119.070 0.095 0.000 2.547 108 H HA 0.057 4.613 4.556 0.000 0.000 0.266 108 H C 1.496 176.832 175.328 0.014 0.000 0.988 108 H CA 0.873 56.999 56.048 0.130 0.000 1.147 108 H CB 0.586 30.539 29.762 0.318 0.000 1.365 108 H HN 0.467 nan 8.280 nan 0.000 0.589 109 G N 0.189 109.014 108.800 0.042 0.000 2.148 109 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.203 109 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.203 109 G C -0.656 174.094 174.900 -0.251 0.000 0.993 109 G CA -0.444 44.561 45.100 -0.159 0.000 0.661 109 G HN 0.289 nan 8.290 nan 0.000 0.518 110 Y N 0.674 121.053 120.300 0.131 0.000 2.352 110 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 110 Y C 0.662 176.595 175.900 0.055 0.000 0.992 110 Y CA -0.475 57.693 58.100 0.114 0.000 1.100 110 Y CB 1.933 40.480 38.460 0.145 0.000 1.192 110 Y HN 0.424 nan 8.280 nan 0.000 0.458 111 A N 2.921 125.870 122.820 0.215 0.000 2.438 111 A HA 0.503 4.823 4.320 -0.000 0.000 0.280 111 A C -0.188 177.556 177.584 0.268 0.000 1.160 111 A CA -0.091 52.035 52.037 0.149 0.000 0.821 111 A CB -0.483 18.691 19.000 0.290 0.000 1.101 111 A HN 0.704 nan 8.150 nan 0.000 0.515 112 T N 2.704 117.378 114.554 0.200 0.000 2.829 112 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 112 T C -1.023 173.944 174.700 0.444 0.000 0.999 112 T CA -0.153 62.097 62.100 0.252 0.000 0.983 112 T CB 0.923 69.881 68.868 0.150 0.000 0.968 112 T HN 0.489 nan 8.240 nan 0.000 0.446 113 F N 2.210 122.293 119.950 0.222 0.000 2.477 113 F HA 0.663 5.190 4.527 0.000 0.000 0.335 113 F C 0.145 175.966 175.800 0.035 0.000 1.130 113 F CA -1.276 56.859 58.000 0.225 0.000 0.948 113 F CB 1.248 40.351 39.000 0.172 0.000 1.154 113 F HN 0.639 nan 8.300 nan 0.000 0.439 114 G N 7.625 116.165 108.800 -0.434 0.000 2.741 114 G HA2 0.301 4.261 3.960 -0.000 0.000 0.336 114 G HA3 0.301 4.261 3.960 -0.000 0.000 0.336 114 G C -0.315 174.091 174.900 -0.824 0.000 1.022 114 G CA -0.709 44.099 45.100 -0.488 0.000 1.193 114 G HN 0.792 nan 8.290 nan 0.000 0.455 115 M N 3.060 121.994 119.600 -1.110 0.000 2.269 115 M HA 0.205 4.685 4.480 -0.000 0.000 0.350 115 M C -0.461 175.720 176.300 -0.197 0.000 1.429 115 M CA 0.163 55.038 55.300 -0.710 0.000 1.063 115 M CB 0.317 32.767 32.600 -0.251 0.000 1.841 115 M HN 0.188 nan 8.290 nan 0.000 0.455 116 L N 6.179 127.355 121.223 -0.078 0.000 2.276 116 L HA 0.334 4.674 4.340 -0.000 0.000 0.286 116 L C -0.440 176.454 176.870 0.040 0.000 1.061 116 L CA -0.984 53.910 54.840 0.089 0.000 0.807 116 L CB 1.136 43.217 42.059 0.037 0.000 1.177 116 L HN 0.446 nan 8.230 nan 0.000 0.429 117 V N 4.243 124.170 119.914 0.020 0.000 2.521 117 V HA 0.094 4.214 4.120 -0.000 0.000 0.286 117 V C 0.833 176.865 176.094 -0.103 0.000 1.034 117 V CA -0.562 61.679 62.300 -0.098 0.000 1.045 117 V CB 0.340 32.034 31.823 -0.214 0.000 0.974 117 V HN 0.726 nan 8.190 nan 0.000 0.480 118 R N 4.131 124.562 120.500 -0.115 0.000 2.870 118 R HA -0.080 4.260 4.340 -0.000 0.000 0.283 118 R C 1.531 177.788 176.300 -0.071 0.000 0.805 118 R CA 0.987 57.043 56.100 -0.073 0.000 1.110 118 R CB -0.611 29.636 30.300 -0.088 0.000 0.900 118 R HN 1.231 nan 8.270 nan 0.000 0.406 119 G N 2.042 110.839 108.800 -0.005 0.000 2.257 119 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 119 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 119 G C 0.711 175.613 174.900 0.004 0.000 0.984 119 G CA 0.934 46.085 45.100 0.085 0.000 0.626 119 G HN 0.657 nan 8.290 nan 0.000 0.540 120 Q N -0.871 118.753 119.800 -0.293 0.000 1.957 120 Q HA 0.356 4.696 4.340 -0.000 0.000 0.251 120 Q C 2.759 178.683 176.000 -0.127 0.000 0.973 120 Q CA 0.556 56.138 55.803 -0.370 0.000 0.862 120 Q CB -0.354 28.046 28.738 -0.564 0.000 0.962 120 Q HN 0.414 nan 8.270 nan 0.000 0.473 121 G N -0.442 108.308 108.800 -0.083 0.000 2.650 121 G HA2 0.332 4.292 3.960 -0.000 0.000 0.214 121 G HA3 0.332 4.292 3.960 -0.000 0.000 0.214 121 G C 0.348 175.216 174.900 -0.053 0.000 1.136 121 G CA 0.669 45.682 45.100 -0.145 0.000 0.789 121 G HN 0.506 nan 8.290 nan 0.000 0.536 122 G N -1.953 106.836 108.800 -0.018 0.000 2.333 122 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 122 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 122 G C -0.598 174.287 174.900 -0.026 0.000 1.286 122 G CA 0.199 45.282 45.100 -0.028 0.000 0.865 122 G HN 1.085 nan 8.290 nan 0.000 0.506 123 S N -1.331 114.344 115.700 -0.042 0.000 3.294 123 S HA -0.077 4.393 4.470 -0.000 0.000 0.853 123 S C -0.118 174.468 174.600 -0.024 0.000 1.111 123 S CA 0.784 58.953 58.200 -0.051 0.000 1.104 123 S CB -0.322 62.842 63.200 -0.059 0.000 0.765 123 S HN 1.296 nan 8.310 nan 0.000 0.265 124 E N 0.854 121.038 120.200 -0.025 0.000 2.313 124 E HA 0.436 4.786 4.350 -0.000 0.000 0.272 124 E C -0.987 175.623 176.600 0.016 0.000 1.038 124 E CA -0.590 55.811 56.400 0.002 0.000 0.863 124 E CB 0.915 30.614 29.700 -0.002 0.000 1.060 124 E HN 0.485 nan 8.360 nan 0.000 0.402 125 D N 2.920 123.347 120.400 0.045 0.000 2.440 125 D HA 0.083 4.723 4.640 -0.000 0.000 0.252 125 D C 0.423 176.759 176.300 0.060 0.000 1.180 125 D CA -0.433 53.605 54.000 0.063 0.000 0.894 125 D CB 1.397 42.267 40.800 0.117 0.000 1.111 125 D HN 0.507 nan 8.370 nan 0.000 0.544 126 T N -0.284 114.295 114.554 0.043 0.000 3.113 126 T HA 0.077 4.427 4.350 -0.000 0.000 0.256 126 T C 0.806 175.524 174.700 0.030 0.000 1.131 126 T CA -0.136 61.980 62.100 0.027 0.000 1.074 126 T CB -0.078 68.795 68.868 0.008 0.000 0.944 126 T HN 0.138 nan 8.240 nan 0.000 0.516 127 S N 1.772 117.506 115.700 0.057 0.000 2.525 127 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 127 S C 0.403 175.040 174.600 0.062 0.000 1.283 127 S CA -0.638 57.605 58.200 0.071 0.000 1.072 127 S CB 0.713 63.981 63.200 0.112 0.000 0.867 127 S HN 0.319 nan 8.310 nan 0.000 0.492 128 V N 3.542 123.485 119.914 0.049 0.000 3.051 128 V HA 0.123 4.243 4.120 -0.000 0.000 0.306 128 V C 0.789 176.912 176.094 0.048 0.000 1.083 128 V CA -0.144 62.183 62.300 0.044 0.000 1.104 128 V CB 1.274 33.118 31.823 0.036 0.000 1.027 128 V HN 0.860 nan 8.190 nan 0.000 0.483 129 T N 5.673 120.257 114.554 0.050 0.000 2.811 129 T HA 0.239 4.589 4.350 -0.000 0.000 0.309 129 T C -1.482 173.257 174.700 0.066 0.000 1.005 129 T CA -0.643 61.493 62.100 0.060 0.000 0.955 129 T CB 1.105 70.029 68.868 0.093 0.000 0.970 129 T HN 0.611 nan 8.240 nan 0.000 0.496 130 P HA 0.035 nan 4.420 nan 0.000 0.216 130 P C 0.881 178.225 177.300 0.074 0.000 1.153 130 P CA 0.906 64.044 63.100 0.062 0.000 0.858 130 P CB 0.229 31.965 31.700 0.060 0.000 0.789 131 G N -2.970 105.893 108.800 0.104 0.000 2.570 131 G HA2 0.487 4.447 3.960 -0.000 0.000 0.310 131 G HA3 0.487 4.447 3.960 -0.000 0.000 0.310 131 G C -0.745 174.252 174.900 0.161 0.000 1.266 131 G CA -0.215 44.951 45.100 0.111 0.000 0.825 131 G HN 0.191 nan 8.290 nan 0.000 0.483 132 G N -0.987 107.891 108.800 0.130 0.000 2.491 132 G HA2 0.575 4.535 3.960 -0.000 0.000 0.242 132 G HA3 0.575 4.535 3.960 -0.000 0.000 0.242 132 G C -0.160 174.904 174.900 0.273 0.000 1.266 132 G CA 0.869 46.033 45.100 0.108 0.000 0.844 132 G HN 1.502 nan 8.290 nan 0.000 0.571 133 H N -1.657 117.498 119.070 0.141 0.000 2.981 133 H HA 0.713 5.269 4.556 0.000 0.000 0.327 133 H C -0.129 175.278 175.328 0.132 0.000 1.342 133 H CA -0.552 55.624 56.048 0.213 0.000 1.123 133 H CB 0.772 30.531 29.762 -0.004 0.000 1.851 133 H HN 0.746 nan 8.280 nan 0.000 0.531 134 A N 1.047 124.028 122.820 0.268 0.000 2.332 134 A HA 0.406 4.726 4.320 -0.000 0.000 0.258 134 A C -0.144 177.460 177.584 0.033 0.000 1.087 134 A CA -0.552 51.544 52.037 0.099 0.000 0.802 134 A CB 0.058 19.138 19.000 0.133 0.000 1.042 134 A HN 0.783 nan 8.150 nan 0.000 0.489 135 L N 1.721 122.916 121.223 -0.046 0.000 2.628 135 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 135 L C 0.753 177.594 176.870 -0.048 0.000 1.209 135 L CA 2.302 57.089 54.840 -0.088 0.000 0.930 135 L CB -0.792 41.222 42.059 -0.075 0.000 1.183 135 L HN 1.687 nan 8.230 nan 0.000 0.492 136 G N 4.075 112.782 108.800 -0.155 0.000 2.343 136 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.562 136 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.562 136 G C -0.167 174.554 174.900 -0.299 0.000 1.269 136 G CA -0.157 44.818 45.100 -0.208 0.000 1.011 136 G HN 0.582 nan 8.290 nan 0.000 0.498 137 W N -0.207 121.060 121.300 -0.056 0.000 2.872 137 W HA 0.146 4.806 4.660 0.000 0.000 0.266 137 W C 2.450 178.767 176.519 -0.335 0.000 1.276 137 W CA 0.568 57.623 57.345 -0.484 0.000 1.471 137 W CB -0.282 28.605 29.460 -0.954 0.000 1.071 137 W HN 0.366 nan 8.180 nan 0.000 0.619 138 M N 0.365 120.108 119.600 0.239 0.000 2.195 138 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 138 M C 1.610 177.994 176.300 0.139 0.000 1.066 138 M CA 1.991 57.441 55.300 0.250 0.000 1.089 138 M CB -2.027 30.705 32.600 0.220 0.000 1.377 138 M HN -0.037 nan 8.290 nan 0.000 0.411 139 T N -3.737 110.785 114.554 -0.053 0.000 3.132 139 T HA 0.189 4.539 4.350 -0.000 0.000 0.274 139 T C 0.461 174.954 174.700 -0.344 0.000 1.011 139 T CA -0.463 61.495 62.100 -0.237 0.000 0.899 139 T CB 0.319 68.890 68.868 -0.494 0.000 1.089 139 T HN 0.203 nan 8.240 nan 0.000 0.543 140 K N 1.759 121.879 120.400 -0.468 0.000 2.412 140 K HA 0.375 4.695 4.320 -0.000 0.000 0.284 140 K C 1.225 177.692 176.600 -0.221 0.000 1.046 140 K CA 0.812 56.707 56.287 -0.653 0.000 0.999 140 K CB -0.398 31.722 32.500 -0.634 0.000 0.941 140 K HN 0.445 nan 8.250 nan 0.000 0.474 141 G N 4.621 113.342 108.800 -0.132 0.000 2.225 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 141 G C 0.471 175.418 174.900 0.078 0.000 1.024 141 G CA 0.418 45.520 45.100 0.003 0.000 0.784 141 G HN 0.817 nan 8.290 nan 0.000 0.507 142 I N -0.554 120.011 120.570 -0.008 0.000 2.916 142 I HA 0.081 4.251 4.170 -0.000 0.000 0.267 142 I C 2.121 178.161 176.117 -0.129 0.000 1.263 142 I CA 0.601 61.819 61.300 -0.137 0.000 1.471 142 I CB 0.033 37.787 38.000 -0.410 0.000 1.089 142 I HN 0.353 nan 8.210 nan 0.000 0.468 143 L N -0.242 120.965 121.223 -0.026 0.000 2.650 143 L HA 0.085 4.425 4.340 -0.000 0.000 0.235 143 L C 0.534 177.411 176.870 0.013 0.000 1.149 143 L CA 0.130 54.984 54.840 0.024 0.000 0.887 143 L CB -0.353 41.753 42.059 0.079 0.000 1.021 143 L HN 0.170 nan 8.230 nan 0.000 0.441 144 S N -0.653 115.046 115.700 -0.003 0.000 2.563 144 S HA 0.174 4.644 4.470 -0.000 0.000 0.279 144 S C 0.622 175.212 174.600 -0.016 0.000 1.155 144 S CA -0.884 57.307 58.200 -0.014 0.000 0.928 144 S CB 1.220 64.427 63.200 0.012 0.000 1.107 144 S HN 0.333 nan 8.310 nan 0.000 0.462 145 K N 2.356 122.671 120.400 -0.142 0.000 2.209 145 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 145 K C 0.441 177.083 176.600 0.070 0.000 1.048 145 K CA 1.616 57.771 56.287 -0.221 0.000 0.940 145 K CB -0.225 31.529 32.500 -1.242 0.000 0.729 145 K HN 0.457 nan 8.250 nan 0.000 0.451 146 D N 1.292 121.741 120.400 0.082 0.000 2.224 146 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 146 D C 1.788 178.192 176.300 0.174 0.000 0.965 146 D CA 1.852 55.964 54.000 0.186 0.000 0.852 146 D CB 0.113 40.989 40.800 0.127 0.000 0.947 146 D HN 0.569 nan 8.370 nan 0.000 0.494 147 T N -2.819 111.813 114.554 0.130 0.000 3.040 147 T HA -0.013 4.337 4.350 -0.000 0.000 0.250 147 T C 0.776 175.532 174.700 0.093 0.000 1.058 147 T CA -0.539 61.629 62.100 0.113 0.000 0.988 147 T CB -0.353 68.564 68.868 0.081 0.000 0.993 147 T HN -0.098 nan 8.240 nan 0.000 0.519 148 Y N 2.390 122.644 120.300 -0.077 0.000 2.712 148 Y HA 0.136 4.686 4.550 -0.000 0.000 0.333 148 Y C 1.389 177.149 175.900 -0.232 0.000 1.225 148 Y CA -1.783 56.188 58.100 -0.215 0.000 1.499 148 Y CB 0.146 38.346 38.460 -0.435 0.000 1.288 148 Y HN 0.216 nan 8.280 nan 0.000 0.575 149 Y N 5.022 124.725 120.300 -0.996 0.000 2.102 149 Y HA -0.374 4.176 4.550 0.000 0.000 0.280 149 Y C 1.393 176.759 175.900 -0.890 0.000 1.178 149 Y CA 2.337 59.913 58.100 -0.873 0.000 1.146 149 Y CB -0.721 37.191 38.460 -0.915 0.000 0.968 149 Y HN 0.745 nan 8.280 nan 0.000 0.504 150 Y N 0.199 119.771 120.300 -1.212 0.000 2.616 150 Y HA -0.046 4.504 4.550 -0.000 0.000 0.296 150 Y C 2.599 178.086 175.900 -0.688 0.000 1.154 150 Y CA 1.034 58.558 58.100 -0.961 0.000 1.325 150 Y CB -0.494 37.447 38.460 -0.864 0.000 1.007 150 Y HN 0.132 nan 8.280 nan 0.000 0.542 151 R N -0.019 120.254 120.500 -0.377 0.000 2.062 151 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 151 R C 2.511 178.682 176.300 -0.215 0.000 1.136 151 R CA 1.466 57.565 56.100 -0.003 0.000 0.948 151 R CB -0.753 29.530 30.300 -0.028 0.000 0.845 151 R HN 0.431 nan 8.270 nan 0.000 0.430 152 G N 0.026 108.629 108.800 -0.328 0.000 2.418 152 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 152 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 152 G C 1.438 176.281 174.900 -0.095 0.000 1.158 152 G CA 0.829 45.814 45.100 -0.191 0.000 0.771 152 G HN 0.227 nan 8.290 nan 0.000 0.545 153 V N 0.063 119.848 119.914 -0.215 0.000 2.295 153 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 153 V C 2.492 178.701 176.094 0.191 0.000 1.049 153 V CA 1.452 63.703 62.300 -0.080 0.000 1.024 153 V CB -0.678 31.028 31.823 -0.195 0.000 0.648 153 V HN 0.369 nan 8.190 nan 0.000 0.447 154 Y N 0.073 120.412 120.300 0.064 0.000 2.181 154 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 154 Y C 2.316 178.251 175.900 0.059 0.000 1.146 154 Y CA 0.914 59.062 58.100 0.079 0.000 1.164 154 Y CB -0.928 37.682 38.460 0.251 0.000 0.982 154 Y HN 0.187 nan 8.280 nan 0.000 0.515 155 L N -0.543 120.829 121.223 0.247 0.000 2.093 155 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 155 L C 2.013 178.984 176.870 0.169 0.000 1.085 155 L CA 1.314 56.248 54.840 0.157 0.000 0.755 155 L CB -0.542 41.550 42.059 0.054 0.000 0.904 155 L HN 0.124 nan 8.230 nan 0.000 0.435 156 D N 0.540 121.054 120.400 0.190 0.000 2.144 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 156 D C 2.244 178.731 176.300 0.312 0.000 0.984 156 D CA 1.532 55.695 54.000 0.271 0.000 0.834 156 D CB 0.033 40.963 40.800 0.217 0.000 0.955 156 D HN 0.339 nan 8.370 nan 0.000 0.465 157 A N 0.892 123.860 122.820 0.247 0.000 1.902 157 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 157 A C 2.579 180.286 177.584 0.206 0.000 1.181 157 A CA 1.137 53.355 52.037 0.302 0.000 0.623 157 A CB -0.697 18.296 19.000 -0.012 0.000 0.818 157 A HN 0.140 nan 8.150 nan 0.000 0.443 158 V N 0.136 120.110 119.914 0.100 0.000 2.295 158 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 158 V C 2.655 178.748 176.094 -0.002 0.000 1.049 158 V CA 2.278 64.599 62.300 0.035 0.000 1.024 158 V CB -0.832 31.000 31.823 0.016 0.000 0.648 158 V HN 0.620 nan 8.190 nan 0.000 0.447 159 R N 1.253 121.764 120.500 0.017 0.000 2.120 159 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 159 R C 2.077 178.169 176.300 -0.346 0.000 1.123 159 R CA 1.760 57.797 56.100 -0.105 0.000 0.975 159 R CB -1.003 29.309 30.300 0.019 0.000 0.866 159 R HN 0.460 nan 8.270 nan 0.000 0.446 160 A N 0.284 122.994 122.820 -0.184 0.000 1.933 160 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 160 A C 2.220 179.651 177.584 -0.255 0.000 1.175 160 A CA 1.470 53.367 52.037 -0.234 0.000 0.628 160 A CB -0.522 18.666 19.000 0.314 0.000 0.814 160 A HN 0.359 nan 8.150 nan 0.000 0.444 161 L N -0.719 120.426 121.223 -0.130 0.000 2.093 161 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 161 L C 2.526 179.249 176.870 -0.245 0.000 1.085 161 L CA 1.451 56.203 54.840 -0.146 0.000 0.755 161 L CB -0.512 41.510 42.059 -0.062 0.000 0.904 161 L HN 0.454 nan 8.230 nan 0.000 0.435 162 E N -0.487 119.561 120.200 -0.254 0.000 2.150 162 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 162 E C 2.253 178.616 176.600 -0.395 0.000 0.985 162 E CA 1.122 57.361 56.400 -0.269 0.000 0.814 162 E CB -0.018 29.556 29.700 -0.208 0.000 0.752 162 E HN 0.292 nan 8.360 nan 0.000 0.466 163 V N 1.560 121.142 119.914 -0.553 0.000 2.323 163 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 163 V C 2.261 177.652 176.094 -1.172 0.000 1.041 163 V CA 1.041 62.889 62.300 -0.754 0.000 1.025 163 V CB -0.263 31.038 31.823 -0.869 0.000 0.656 163 V HN 0.277 nan 8.190 nan 0.000 0.451 164 I N 1.160 121.113 120.570 -1.028 0.000 2.208 164 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 164 I C 2.780 178.470 176.117 -0.712 0.000 1.097 164 I CA 2.229 62.899 61.300 -1.050 0.000 1.363 164 I CB -1.086 36.653 38.000 -0.436 0.000 1.051 164 I HN 0.608 nan 8.210 nan 0.000 0.413 165 Q N 0.598 120.127 119.800 -0.453 0.000 2.291 165 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 165 Q C 1.924 177.769 176.000 -0.259 0.000 0.970 165 Q CA 1.860 57.495 55.803 -0.280 0.000 0.876 165 Q CB -0.538 28.071 28.738 -0.215 0.000 0.935 165 Q HN 0.496 nan 8.270 nan 0.000 0.455 166 S N -0.503 114.981 115.700 -0.360 0.000 2.522 166 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 166 S C 0.113 174.685 174.600 -0.047 0.000 0.986 166 S CA -0.544 57.528 58.200 -0.213 0.000 0.929 166 S CB -0.245 62.818 63.200 -0.228 0.000 0.769 166 S HN 0.251 nan 8.310 nan 0.000 0.529 167 F N 3.082 122.956 119.950 -0.126 0.000 2.538 167 F HA 0.365 4.892 4.527 -0.000 0.000 0.371 167 F C -1.367 174.405 175.800 -0.048 0.000 1.087 167 F CA -2.718 55.224 58.000 -0.096 0.000 1.250 167 F CB -0.113 38.828 39.000 -0.099 0.000 1.110 167 F HN 0.028 nan 8.300 nan 0.000 0.570 168 P HA -0.188 nan 4.420 nan 0.000 0.216 168 P C 1.368 178.715 177.300 0.079 0.000 1.150 168 P CA 1.521 64.667 63.100 0.077 0.000 0.837 168 P CB 0.053 31.778 31.700 0.042 0.000 0.786 169 E N -0.303 119.966 120.200 0.115 0.000 2.478 169 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 169 E C 0.081 176.785 176.600 0.173 0.000 1.046 169 E CA 0.571 57.048 56.400 0.129 0.000 0.870 169 E CB -0.381 29.431 29.700 0.187 0.000 0.818 169 E HN 0.071 nan 8.360 nan 0.000 0.527 170 V N 2.298 122.326 119.914 0.190 0.000 2.472 170 V HA 0.101 4.221 4.120 -0.000 0.000 0.290 170 V C -0.204 175.932 176.094 0.070 0.000 1.037 170 V CA -0.828 61.576 62.300 0.173 0.000 0.908 170 V CB 1.651 33.596 31.823 0.203 0.000 0.985 170 V HN 0.057 nan 8.190 nan 0.000 0.454 171 D N 3.426 123.863 120.400 0.061 0.000 2.393 171 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 171 D C 1.381 177.657 176.300 -0.040 0.000 1.192 171 D CA -0.286 53.723 54.000 0.015 0.000 0.882 171 D CB 1.039 41.870 40.800 0.053 0.000 1.038 171 D HN 0.808 nan 8.370 nan 0.000 0.499 172 E N 2.850 122.952 120.200 -0.164 0.000 2.333 172 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 172 E C 0.409 176.845 176.600 -0.274 0.000 1.010 172 E CA 1.137 57.383 56.400 -0.257 0.000 0.841 172 E CB -0.182 29.296 29.700 -0.370 0.000 0.757 172 E HN 0.532 nan 8.360 nan 0.000 0.508 173 H N 0.446 119.520 119.070 0.007 0.000 2.539 173 H HA 0.269 4.825 4.556 -0.000 0.000 0.269 173 H C 0.291 175.631 175.328 0.020 0.000 0.980 173 H CA 0.290 56.342 56.048 0.007 0.000 1.152 173 H CB 0.386 30.150 29.762 0.005 0.000 1.407 173 H HN 0.119 nan 8.280 nan 0.000 0.564 174 R N 0.812 121.376 120.500 0.108 0.000 2.738 174 R HA 0.374 4.714 4.340 -0.000 0.000 0.280 174 R C -0.710 175.650 176.300 0.100 0.000 1.456 174 R CA -0.108 56.057 56.100 0.108 0.000 1.612 174 R CB 0.822 31.194 30.300 0.121 0.000 1.286 174 R HN 0.025 nan 8.270 nan 0.000 0.660 175 I N 0.311 120.917 120.570 0.060 0.000 2.404 175 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 175 I C 0.491 176.618 176.117 0.017 0.000 0.992 175 I CA -0.779 60.545 61.300 0.039 0.000 1.149 175 I CB 2.173 40.174 38.000 0.001 0.000 1.315 175 I HN 0.257 nan 8.210 nan 0.000 0.446 176 G N 4.690 113.482 108.800 -0.012 0.000 2.481 176 G HA2 0.683 4.643 3.960 -0.000 0.000 0.315 176 G HA3 0.683 4.643 3.960 -0.000 0.000 0.315 176 G C -1.001 173.854 174.900 -0.076 0.000 1.231 176 G CA -0.543 44.533 45.100 -0.039 0.000 0.968 176 G HN 0.469 nan 8.290 nan 0.000 0.482 177 V N -0.339 119.557 119.914 -0.029 0.000 2.448 177 V HA 0.849 4.969 4.120 -0.000 0.000 0.295 177 V C -0.007 176.085 176.094 -0.004 0.000 1.025 177 V CA -0.934 61.373 62.300 0.012 0.000 0.859 177 V CB 0.666 32.588 31.823 0.164 0.000 0.988 177 V HN 0.933 nan 8.190 nan 0.000 0.431 178 I N 1.230 121.768 120.570 -0.055 0.000 3.074 178 I HA 1.130 5.300 4.170 -0.000 0.000 0.310 178 I C 0.012 176.164 176.117 0.058 0.000 1.153 178 I CA -0.790 60.477 61.300 -0.055 0.000 0.993 178 I CB 2.431 40.290 38.000 -0.235 0.000 1.237 178 I HN 1.140 nan 8.210 nan 0.000 0.443 179 G N 0.830 109.669 108.800 0.065 0.000 2.340 179 G HA2 0.503 4.463 3.960 -0.000 0.000 0.300 179 G HA3 0.503 4.463 3.960 -0.000 0.000 0.300 179 G C -1.470 173.458 174.900 0.046 0.000 1.488 179 G CA -0.241 44.928 45.100 0.115 0.000 0.878 179 G HN 1.080 nan 8.290 nan 0.000 0.618 180 G N -0.722 108.112 108.800 0.056 0.000 2.452 180 G HA2 0.722 4.682 3.960 -0.000 0.000 0.324 180 G HA3 0.722 4.682 3.960 -0.000 0.000 0.324 180 G C 0.624 175.583 174.900 0.098 0.000 1.214 180 G CA 1.029 46.081 45.100 -0.081 0.000 0.947 180 G HN 2.189 nan 8.290 nan 0.000 0.478 181 S N 0.638 116.417 115.700 0.132 0.000 4.155 181 S HA -0.421 4.049 4.470 -0.000 0.000 0.542 181 S C 2.058 176.837 174.600 0.298 0.000 1.863 181 S CA 2.375 60.800 58.200 0.374 0.000 4.239 181 S CB -1.578 61.932 63.200 0.517 0.000 0.331 181 S HN 1.122 nan 8.310 nan 0.000 0.461 182 Q N 1.135 121.119 119.800 0.307 0.000 2.135 182 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 182 Q C 2.172 178.286 176.000 0.189 0.000 0.981 182 Q CA 2.233 58.238 55.803 0.336 0.000 0.856 182 Q CB -1.114 27.871 28.738 0.412 0.000 0.902 182 Q HN 0.791 nan 8.270 nan 0.000 0.425 183 G N -0.307 108.601 108.800 0.181 0.000 2.408 183 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 183 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 183 G C 1.296 176.251 174.900 0.090 0.000 1.150 183 G CA 0.559 45.757 45.100 0.163 0.000 0.776 183 G HN 0.522 nan 8.290 nan 0.000 0.542 184 G N 0.985 109.824 108.800 0.065 0.000 2.408 184 G HA2 0.094 4.054 3.960 -0.000 0.000 0.217 184 G HA3 0.094 4.054 3.960 -0.000 0.000 0.217 184 G C 2.001 176.883 174.900 -0.029 0.000 1.150 184 G CA 1.421 46.527 45.100 0.010 0.000 0.776 184 G HN 0.594 nan 8.290 nan 0.000 0.542 185 A N 0.675 123.489 122.820 -0.010 0.000 1.898 185 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 185 A C 2.409 179.843 177.584 -0.250 0.000 1.181 185 A CA 1.115 53.108 52.037 -0.073 0.000 0.620 185 A CB -0.383 18.619 19.000 0.002 0.000 0.819 185 A HN 0.338 nan 8.150 nan 0.000 0.442 186 L N -0.800 120.228 121.223 -0.324 0.000 2.083 186 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 186 L C 3.088 179.502 176.870 -0.760 0.000 1.083 186 L CA 1.000 55.423 54.840 -0.695 0.000 0.752 186 L CB -0.652 40.786 42.059 -1.035 0.000 0.899 186 L HN 0.451 nan 8.230 nan 0.000 0.433 187 A N 0.533 123.103 122.820 -0.417 0.000 1.877 187 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 187 A C 2.213 179.717 177.584 -0.133 0.000 1.186 187 A CA 1.534 53.514 52.037 -0.095 0.000 0.620 187 A CB -0.605 18.445 19.000 0.082 0.000 0.822 187 A HN 0.327 nan 8.150 nan 0.000 0.443 188 I N -0.352 120.123 120.570 -0.158 0.000 2.202 188 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 188 I C 2.971 178.959 176.117 -0.215 0.000 1.091 188 I CA 1.040 62.255 61.300 -0.141 0.000 1.368 188 I CB -0.316 37.618 38.000 -0.110 0.000 1.058 188 I HN 0.358 nan 8.210 nan 0.000 0.410 189 A N 0.694 123.288 122.820 -0.376 0.000 1.902 189 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 189 A C 2.535 179.866 177.584 -0.421 0.000 1.181 189 A CA 1.792 53.508 52.037 -0.535 0.000 0.623 189 A CB -0.808 17.503 19.000 -1.148 0.000 0.818 189 A HN 0.429 nan 8.150 nan 0.000 0.443 190 A N -0.072 122.529 122.820 -0.364 0.000 1.877 190 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 190 A C 2.484 179.998 177.584 -0.116 0.000 1.186 190 A CA 2.090 54.005 52.037 -0.204 0.000 0.620 190 A CB -1.013 17.927 19.000 -0.100 0.000 0.822 190 A HN 1.097 nan 8.150 nan 0.000 0.443 191 A N -0.516 122.249 122.820 -0.091 0.000 2.015 191 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 191 A C 2.349 179.911 177.584 -0.036 0.000 1.163 191 A CA 1.810 53.820 52.037 -0.046 0.000 0.646 191 A CB -0.686 18.297 19.000 -0.028 0.000 0.806 191 A HN 0.988 nan 8.150 nan 0.000 0.448 192 A N -0.722 122.068 122.820 -0.050 0.000 1.970 192 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 192 A C 1.897 179.509 177.584 0.047 0.000 1.170 192 A CA 1.024 53.093 52.037 0.054 0.000 0.645 192 A CB -0.282 18.750 19.000 0.053 0.000 0.816 192 A HN 0.433 nan 8.150 nan 0.000 0.447 193 L N -1.062 120.110 121.223 -0.084 0.000 2.585 193 L HA 0.184 4.524 4.340 -0.000 0.000 0.226 193 L C 0.816 177.621 176.870 -0.109 0.000 1.113 193 L CA 0.301 55.066 54.840 -0.126 0.000 0.876 193 L CB 0.369 42.306 42.059 -0.204 0.000 1.072 193 L HN 0.326 nan 8.230 nan 0.000 0.468 194 S N -0.511 115.138 115.700 -0.086 0.000 2.546 194 S HA 0.265 4.735 4.470 -0.000 0.000 0.274 194 S C -0.533 174.032 174.600 -0.059 0.000 1.121 194 S CA -0.708 57.449 58.200 -0.073 0.000 0.887 194 S CB 1.516 64.680 63.200 -0.060 0.000 1.094 194 S HN 0.280 nan 8.310 nan 0.000 0.474 195 D N 3.378 123.744 120.400 -0.057 0.000 2.368 195 D HA 0.175 4.815 4.640 -0.000 0.000 0.218 195 D C 1.327 177.609 176.300 -0.029 0.000 1.112 195 D CA -0.096 53.880 54.000 -0.041 0.000 0.834 195 D CB -0.237 40.537 40.800 -0.043 0.000 0.953 195 D HN 0.530 nan 8.370 nan 0.000 0.505 196 I N 0.660 121.207 120.570 -0.039 0.000 2.202 196 I HA -0.028 4.142 4.170 -0.000 0.000 0.242 196 I C -1.066 175.036 176.117 -0.025 0.000 1.091 196 I CA 0.323 61.598 61.300 -0.042 0.000 1.368 196 I CB -1.361 36.599 38.000 -0.066 0.000 1.058 196 I HN 0.029 nan 8.210 nan 0.000 0.410 197 P HA -0.021 nan 4.420 nan 0.000 0.271 197 P C 0.057 177.357 177.300 -0.001 0.000 1.216 197 P CA 0.349 63.446 63.100 -0.005 0.000 0.776 197 P CB 1.269 32.972 31.700 0.005 0.000 0.881 198 K N 2.021 122.423 120.400 0.004 0.000 2.166 198 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 198 K C 0.652 177.226 176.600 -0.043 0.000 1.052 198 K CA 0.747 57.029 56.287 -0.008 0.000 0.969 198 K CB 0.254 32.760 32.500 0.011 0.000 0.761 198 K HN 0.472 nan 8.250 nan 0.000 0.459 199 V N -1.741 118.162 119.914 -0.019 0.000 3.130 199 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 199 V C -0.924 175.226 176.094 0.093 0.000 1.158 199 V CA -1.040 61.272 62.300 0.021 0.000 1.029 199 V CB 2.065 33.886 31.823 -0.003 0.000 1.057 199 V HN -0.228 nan 8.190 nan 0.000 0.436 200 V N 1.400 121.402 119.914 0.146 0.000 2.638 200 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 200 V C -0.711 175.386 176.094 0.005 0.000 1.052 200 V CA -0.484 61.855 62.300 0.066 0.000 0.885 200 V CB 1.882 33.719 31.823 0.024 0.000 0.999 200 V HN 0.834 nan 8.190 nan 0.000 0.424 201 V N 3.326 123.225 119.914 -0.024 0.000 2.482 201 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 201 V C -0.023 176.062 176.094 -0.015 0.000 1.026 201 V CA -0.398 61.852 62.300 -0.083 0.000 0.856 201 V CB 1.714 33.482 31.823 -0.092 0.000 1.001 201 V HN 1.038 nan 8.190 nan 0.000 0.424 202 A N 3.326 126.141 122.820 -0.008 0.000 2.332 202 A HA 0.750 5.070 4.320 -0.000 0.000 0.300 202 A C -0.867 176.644 177.584 -0.123 0.000 1.153 202 A CA -0.648 51.367 52.037 -0.037 0.000 0.764 202 A CB 0.710 19.686 19.000 -0.039 0.000 1.174 202 A HN 0.799 nan 8.150 nan 0.000 0.467 203 D N 2.424 122.675 120.400 -0.249 0.000 2.317 203 D HA 0.385 5.025 4.640 -0.000 0.000 0.252 203 D C -0.237 175.519 176.300 -0.908 0.000 1.174 203 D CA 0.417 53.985 54.000 -0.720 0.000 0.866 203 D CB -0.026 40.152 40.800 -1.036 0.000 1.127 203 D HN 0.581 nan 8.370 nan 0.000 0.467 204 Y N 0.127 120.369 120.300 -0.096 0.000 3.010 204 Y HA -0.204 4.346 4.550 0.000 0.000 0.208 204 Y C -2.228 173.732 175.900 0.099 0.000 1.265 204 Y CA -1.339 56.764 58.100 0.004 0.000 0.797 204 Y CB -2.181 36.299 38.460 0.033 0.000 1.228 204 Y HN 0.293 nan 8.280 nan 0.000 0.393 205 P HA -0.049 nan 4.420 nan 0.000 0.265 205 P C 0.068 177.543 177.300 0.290 0.000 1.193 205 P CA 0.390 63.591 63.100 0.169 0.000 0.765 205 P CB 0.963 32.705 31.700 0.069 0.000 0.823 206 Y N 4.535 124.902 120.300 0.112 0.000 2.453 206 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 206 Y C 1.187 177.079 175.900 -0.013 0.000 1.323 206 Y CA -1.050 57.078 58.100 0.046 0.000 1.526 206 Y CB 0.076 38.525 38.460 -0.018 0.000 1.603 206 Y HN 0.277 nan 8.280 nan 0.000 0.563 207 L N 1.773 122.551 121.223 -0.741 0.000 3.660 207 L HA -0.244 4.096 4.340 -0.000 0.000 0.440 207 L C -0.390 176.135 176.870 -0.574 0.000 1.262 207 L CA 0.980 55.404 54.840 -0.692 0.000 0.837 207 L CB -1.991 39.899 42.059 -0.281 0.000 1.689 207 L HN 0.450 nan 8.230 nan 0.000 0.890 208 S N 0.371 115.800 115.700 -0.453 0.000 2.571 208 S HA 0.617 5.087 4.470 -0.000 0.000 0.284 208 S C 0.400 174.824 174.600 -0.293 0.000 1.128 208 S CA -0.155 57.875 58.200 -0.284 0.000 0.970 208 S CB 1.570 64.743 63.200 -0.045 0.000 1.039 208 S HN 0.508 nan 8.310 nan 0.000 0.485 209 N N 2.980 121.560 118.700 -0.200 0.000 2.714 209 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 209 N C 0.123 175.583 175.510 -0.084 0.000 1.024 209 N CA 0.789 53.792 53.050 -0.077 0.000 0.726 209 N CB -1.831 36.668 38.487 0.021 0.000 0.908 209 N HN 0.595 nan 8.380 nan 0.000 0.542 210 F N 0.453 120.438 119.950 0.058 0.000 2.115 210 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 210 F C 2.151 178.034 175.800 0.137 0.000 1.092 210 F CA 2.129 60.200 58.000 0.120 0.000 1.245 210 F CB -0.262 38.911 39.000 0.289 0.000 0.995 210 F HN 0.416 nan 8.300 nan 0.000 0.481 211 E N -0.596 119.725 120.200 0.202 0.000 2.153 211 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 211 E C 2.266 178.848 176.600 -0.031 0.000 0.988 211 E CA 1.098 57.428 56.400 -0.115 0.000 0.811 211 E CB -0.217 29.271 29.700 -0.354 0.000 0.746 211 E HN 0.389 nan 8.360 nan 0.000 0.466 212 R N 0.490 120.989 120.500 -0.002 0.000 2.112 212 R HA 0.056 4.396 4.340 -0.000 0.000 0.216 212 R C 2.255 178.528 176.300 -0.046 0.000 1.080 212 R CA 0.880 56.974 56.100 -0.009 0.000 0.996 212 R CB -0.049 30.270 30.300 0.033 0.000 0.902 212 R HN 0.106 nan 8.270 nan 0.000 0.449 213 A N 1.123 123.860 122.820 -0.138 0.000 1.892 213 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 213 A C 2.164 179.657 177.584 -0.152 0.000 1.188 213 A CA 1.978 53.792 52.037 -0.372 0.000 0.631 213 A CB -0.947 17.396 19.000 -1.095 0.000 0.822 213 A HN 0.338 nan 8.150 nan 0.000 0.447 214 V N -2.736 117.208 119.914 0.049 0.000 2.913 214 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 214 V C 1.140 177.326 176.094 0.153 0.000 1.098 214 V CA 2.421 64.834 62.300 0.189 0.000 1.121 214 V CB -0.631 31.420 31.823 0.380 0.000 0.714 214 V HN 0.371 nan 8.190 nan 0.000 0.487 215 D N -0.511 119.947 120.400 0.095 0.000 2.389 215 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 215 D C 1.724 178.062 176.300 0.064 0.000 1.055 215 D CA 0.735 54.781 54.000 0.076 0.000 0.856 215 D CB 1.199 42.026 40.800 0.045 0.000 0.957 215 D HN 0.478 nan 8.370 nan 0.000 0.509 216 V N 0.058 120.009 119.914 0.061 0.000 3.359 216 V HA 0.318 4.438 4.120 -0.000 0.000 0.245 216 V C 1.003 177.209 176.094 0.186 0.000 1.247 216 V CA 0.093 62.455 62.300 0.103 0.000 1.145 216 V CB 0.237 32.086 31.823 0.043 0.000 0.906 216 V HN 0.096 nan 8.190 nan 0.000 0.464 217 A N 0.339 123.245 122.820 0.144 0.000 2.531 217 A HA 0.355 4.675 4.320 -0.000 0.000 0.236 217 A C 0.673 178.331 177.584 0.123 0.000 1.062 217 A CA 0.517 52.662 52.037 0.181 0.000 0.760 217 A CB 0.107 19.252 19.000 0.242 0.000 0.995 217 A HN 0.437 nan 8.150 nan 0.000 0.501 218 L N 0.488 121.743 121.223 0.053 0.000 2.858 218 L HA 0.265 4.605 4.340 -0.000 0.000 0.251 218 L C 0.548 177.414 176.870 -0.006 0.000 1.149 218 L CA 0.363 55.196 54.840 -0.012 0.000 0.955 218 L CB 0.041 42.017 42.059 -0.138 0.000 1.289 218 L HN 0.812 nan 8.230 nan 0.000 0.542 219 E N -0.984 119.227 120.200 0.019 0.000 2.456 219 E HA 0.328 4.678 4.350 -0.000 0.000 0.276 219 E C -0.885 175.739 176.600 0.039 0.000 0.981 219 E CA -0.926 55.480 56.400 0.010 0.000 0.814 219 E CB 1.456 31.135 29.700 -0.036 0.000 1.382 219 E HN -0.104 nan 8.360 nan 0.000 0.459 220 Q N 1.293 121.107 119.800 0.023 0.000 2.492 220 Q HA 0.116 4.456 4.340 -0.000 0.000 0.238 220 Q C -1.709 174.242 176.000 -0.081 0.000 1.045 220 Q CA -1.056 54.761 55.803 0.023 0.000 0.934 220 Q CB 0.191 28.957 28.738 0.047 0.000 1.276 220 Q HN 0.367 nan 8.270 nan 0.000 0.521 221 P HA 0.062 nan 4.420 nan 0.000 0.274 221 P C 0.434 177.788 177.300 0.091 0.000 1.352 221 P CA 0.223 63.261 63.100 -0.103 0.000 0.947 221 P CB 0.230 31.658 31.700 -0.453 0.000 1.437 222 Y N 1.247 121.675 120.300 0.214 0.000 2.207 222 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 222 Y C 2.309 178.313 175.900 0.173 0.000 1.156 222 Y CA 1.286 59.548 58.100 0.271 0.000 1.182 222 Y CB -1.297 37.329 38.460 0.277 0.000 0.979 222 Y HN -0.136 nan 8.280 nan 0.000 0.521 223 L N -0.226 121.171 121.223 0.290 0.000 2.549 223 L HA -0.201 4.139 4.340 -0.000 0.000 0.230 223 L C 1.983 178.932 176.870 0.131 0.000 1.162 223 L CA 0.984 55.938 54.840 0.189 0.000 0.834 223 L CB -0.526 41.619 42.059 0.142 0.000 0.947 223 L HN 0.308 nan 8.230 nan 0.000 0.452 224 E N 0.565 120.841 120.200 0.126 0.000 2.153 224 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 224 E C 2.252 178.866 176.600 0.024 0.000 0.988 224 E CA 1.025 57.476 56.400 0.084 0.000 0.811 224 E CB -0.015 29.746 29.700 0.101 0.000 0.746 224 E HN 0.565 nan 8.360 nan 0.000 0.466 225 I N 1.375 121.943 120.570 -0.003 0.000 2.252 225 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 225 I C 1.688 177.600 176.117 -0.340 0.000 1.102 225 I CA 0.943 62.099 61.300 -0.241 0.000 1.385 225 I CB -0.298 37.611 38.000 -0.151 0.000 1.064 225 I HN 0.062 nan 8.210 nan 0.000 0.414 226 N N 0.649 119.340 118.700 -0.016 0.000 2.120 226 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 226 N C 1.931 177.480 175.510 0.065 0.000 1.024 226 N CA 1.508 54.629 53.050 0.118 0.000 0.852 226 N CB -0.409 38.178 38.487 0.166 0.000 1.003 226 N HN 0.148 nan 8.380 nan 0.000 0.424 227 S N -0.196 115.527 115.700 0.039 0.000 2.382 227 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 227 S C 1.666 176.278 174.600 0.020 0.000 1.027 227 S CA 0.779 59.003 58.200 0.040 0.000 0.991 227 S CB -0.453 62.774 63.200 0.045 0.000 0.823 227 S HN 0.434 nan 8.310 nan 0.000 0.469 228 Y N 1.656 121.855 120.300 -0.169 0.000 2.145 228 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 228 Y C 1.701 177.543 175.900 -0.097 0.000 1.145 228 Y CA 1.302 59.282 58.100 -0.200 0.000 1.148 228 Y CB -0.565 37.668 38.460 -0.378 0.000 0.981 228 Y HN 0.195 nan 8.280 nan 0.000 0.507 229 F N 0.160 120.080 119.950 -0.049 0.000 2.293 229 F HA -0.073 4.453 4.527 -0.000 0.000 0.300 229 F C 2.365 178.100 175.800 -0.108 0.000 1.086 229 F CA 1.211 59.139 58.000 -0.121 0.000 1.375 229 F CB -0.906 38.096 39.000 0.002 0.000 1.045 229 F HN -0.018 nan 8.300 nan 0.000 0.516 230 R N -0.011 120.549 120.500 0.100 0.000 2.092 230 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 230 R C 2.124 178.417 176.300 -0.013 0.000 1.119 230 R CA 1.063 57.192 56.100 0.049 0.000 0.970 230 R CB -0.242 30.086 30.300 0.046 0.000 0.864 230 R HN 0.214 nan 8.270 nan 0.000 0.440 231 R N -0.008 120.452 120.500 -0.067 0.000 2.240 231 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 231 R C -0.051 176.164 176.300 -0.142 0.000 1.011 231 R CA 0.532 56.574 56.100 -0.097 0.000 1.007 231 R CB 0.252 30.494 30.300 -0.097 0.000 0.911 231 R HN 0.198 nan 8.270 nan 0.000 0.468 232 N N 0.270 118.848 118.700 -0.203 0.000 2.690 232 N HA 0.028 4.768 4.740 -0.000 0.000 0.255 232 N C -0.251 175.203 175.510 -0.093 0.000 1.195 232 N CA -0.021 52.915 53.050 -0.191 0.000 0.790 232 N CB 1.910 40.177 38.487 -0.367 0.000 1.216 232 N HN 0.024 nan 8.380 nan 0.000 0.528 233 S N -1.118 114.553 115.700 -0.048 0.000 2.555 233 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 233 S C 0.636 175.220 174.600 -0.027 0.000 0.978 233 S CA 0.153 58.339 58.200 -0.023 0.000 0.934 233 S CB 0.055 63.246 63.200 -0.015 0.000 0.766 233 S HN 0.422 nan 8.310 nan 0.000 0.533 234 D N 3.353 123.737 120.400 -0.026 0.000 2.472 234 D HA 0.089 4.729 4.640 -0.000 0.000 0.248 234 D C -1.591 174.694 176.300 -0.026 0.000 1.174 234 D CA -1.519 52.470 54.000 -0.018 0.000 0.883 234 D CB 1.216 42.013 40.800 -0.006 0.000 1.149 234 D HN 0.058 nan 8.370 nan 0.000 0.488 235 P HA -0.137 nan 4.420 nan 0.000 0.216 235 P C 1.016 178.297 177.300 -0.032 0.000 1.150 235 P CA 1.351 64.424 63.100 -0.045 0.000 0.837 235 P CB 0.254 31.935 31.700 -0.032 0.000 0.786 236 K N -0.793 119.603 120.400 -0.007 0.000 2.283 236 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 236 K C 1.845 178.463 176.600 0.032 0.000 1.048 236 K CA 0.828 57.122 56.287 0.012 0.000 0.948 236 K CB -0.557 31.953 32.500 0.018 0.000 0.742 236 K HN 0.049 nan 8.250 nan 0.000 0.458 237 V N 1.364 121.300 119.914 0.037 0.000 2.358 237 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 237 V C 2.253 178.427 176.094 0.132 0.000 1.047 237 V CA 1.706 64.068 62.300 0.103 0.000 1.035 237 V CB -0.257 31.628 31.823 0.103 0.000 0.658 237 V HN 0.371 nan 8.190 nan 0.000 0.452 238 E N 0.045 120.220 120.200 -0.042 0.000 2.077 238 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 238 E C 2.266 178.844 176.600 -0.037 0.000 0.989 238 E CA 1.594 57.797 56.400 -0.329 0.000 0.800 238 E CB -0.088 29.235 29.700 -0.629 0.000 0.746 238 E HN 0.688 nan 8.360 nan 0.000 0.452 239 E N 0.286 120.502 120.200 0.027 0.000 2.051 239 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 239 E C 2.034 178.703 176.600 0.115 0.000 0.991 239 E CA 1.363 57.820 56.400 0.096 0.000 0.799 239 E CB 0.031 29.760 29.700 0.048 0.000 0.748 239 E HN -0.057 nan 8.360 nan 0.000 0.449 240 K N 0.554 121.006 120.400 0.087 0.000 2.057 240 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 240 K C 1.772 178.414 176.600 0.070 0.000 1.049 240 K CA 1.448 57.784 56.287 0.081 0.000 0.931 240 K CB -0.500 32.047 32.500 0.079 0.000 0.714 240 K HN 0.202 nan 8.250 nan 0.000 0.440 241 A N -0.292 122.577 122.820 0.081 0.000 1.883 241 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 241 A C 2.191 179.701 177.584 -0.123 0.000 1.186 241 A CA 1.649 53.672 52.037 -0.025 0.000 0.624 241 A CB -0.973 18.109 19.000 0.137 0.000 0.822 241 A HN 0.386 nan 8.150 nan 0.000 0.444 242 F N -0.226 119.771 119.950 0.079 0.000 2.293 242 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 242 F C 2.383 178.173 175.800 -0.018 0.000 1.086 242 F CA 1.343 59.356 58.000 0.022 0.000 1.375 242 F CB 0.017 39.043 39.000 0.043 0.000 1.045 242 F HN 0.427 nan 8.300 nan 0.000 0.516 243 E N 0.123 120.420 120.200 0.163 0.000 2.051 243 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 243 E C 1.962 178.643 176.600 0.135 0.000 0.991 243 E CA 1.874 58.337 56.400 0.104 0.000 0.799 243 E CB -0.101 29.663 29.700 0.106 0.000 0.748 243 E HN 0.236 nan 8.360 nan 0.000 0.449 244 T N 1.721 116.331 114.554 0.094 0.000 2.674 244 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 244 T C 1.934 176.712 174.700 0.131 0.000 1.039 244 T CA 1.363 63.521 62.100 0.096 0.000 1.150 244 T CB -0.293 68.487 68.868 -0.147 0.000 0.864 244 T HN 0.161 nan 8.240 nan 0.000 0.427 245 L N 1.718 122.860 121.223 -0.135 0.000 2.127 245 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 245 L C 2.898 179.861 176.870 0.155 0.000 1.089 245 L CA 1.467 56.171 54.840 -0.226 0.000 0.757 245 L CB -0.845 40.837 42.059 -0.630 0.000 0.899 245 L HN 0.415 nan 8.230 nan 0.000 0.434 246 S N -0.938 114.830 115.700 0.114 0.000 2.419 246 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 246 S C 1.806 176.443 174.600 0.063 0.000 1.019 246 S CA 1.030 59.262 58.200 0.053 0.000 0.982 246 S CB -0.775 62.339 63.200 -0.142 0.000 0.789 246 S HN 0.448 nan 8.310 nan 0.000 0.490 247 Y N 0.545 120.864 120.300 0.031 0.000 2.571 247 Y HA 0.205 4.754 4.550 -0.000 0.000 0.294 247 Y C 1.169 176.967 175.900 -0.169 0.000 1.141 247 Y CA 0.496 58.478 58.100 -0.197 0.000 1.308 247 Y CB -0.339 37.479 38.460 -1.069 0.000 1.002 247 Y HN 0.352 nan 8.280 nan 0.000 0.551 248 F N -1.909 118.390 119.950 0.581 0.000 2.706 248 F HA 0.160 4.688 4.527 0.000 0.000 0.313 248 F C 0.586 176.742 175.800 0.593 0.000 1.096 248 F CA -0.768 57.626 58.000 0.658 0.000 1.219 248 F CB 0.276 39.526 39.000 0.417 0.000 1.051 248 F HN -0.234 nan 8.300 nan 0.000 0.568 249 D N 1.871 122.643 120.400 0.620 0.000 2.425 249 D HA 0.052 4.692 4.640 -0.000 0.000 0.247 249 D C 1.395 177.784 176.300 0.147 0.000 1.147 249 D CA 0.320 54.565 54.000 0.409 0.000 0.879 249 D CB 1.142 42.140 40.800 0.329 0.000 1.179 249 D HN 0.184 nan 8.370 nan 0.000 0.456 250 L N 4.482 125.728 121.223 0.038 0.000 2.187 250 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 250 L C 2.306 179.099 176.870 -0.129 0.000 1.100 250 L CA 0.798 55.614 54.840 -0.041 0.000 0.765 250 L CB -0.509 41.523 42.059 -0.045 0.000 0.904 250 L HN 0.619 nan 8.230 nan 0.000 0.437 251 I N -2.948 117.519 120.570 -0.173 0.000 2.756 251 I HA -0.165 4.005 4.170 -0.000 0.000 0.262 251 I C 1.745 177.524 176.117 -0.565 0.000 1.225 251 I CA 1.327 62.410 61.300 -0.362 0.000 1.472 251 I CB -0.360 37.415 38.000 -0.376 0.000 1.094 251 I HN 0.248 nan 8.210 nan 0.000 0.454 252 N N 1.034 119.469 118.700 -0.442 0.000 2.388 252 N HA 0.193 4.933 4.740 -0.000 0.000 0.176 252 N C 1.770 176.860 175.510 -0.700 0.000 1.062 252 N CA 0.703 53.350 53.050 -0.672 0.000 0.895 252 N CB 0.505 38.527 38.487 -0.776 0.000 1.018 252 N HN 0.421 nan 8.380 nan 0.000 0.456 253 L N 0.429 121.427 121.223 -0.376 0.000 2.354 253 L HA 0.237 4.577 4.340 -0.000 0.000 0.212 253 L C 2.340 179.051 176.870 -0.266 0.000 1.091 253 L CA 0.191 54.827 54.840 -0.341 0.000 0.828 253 L CB -0.232 41.739 42.059 -0.146 0.000 0.973 253 L HN -0.022 nan 8.230 nan 0.000 0.461 254 A N 0.864 123.560 122.820 -0.207 0.000 1.927 254 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 254 A C 2.337 179.869 177.584 -0.086 0.000 1.185 254 A CA 2.008 53.975 52.037 -0.116 0.000 0.639 254 A CB -1.355 17.598 19.000 -0.079 0.000 0.820 254 A HN 0.443 nan 8.150 nan 0.000 0.451 255 G N -2.277 106.430 108.800 -0.156 0.000 2.479 255 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 255 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 255 G C 1.112 176.081 174.900 0.114 0.000 1.115 255 G CA 0.881 45.939 45.100 -0.070 0.000 0.757 255 G HN 0.634 nan 8.290 nan 0.000 0.560 256 W N 0.288 121.567 121.300 -0.036 0.000 3.003 256 W HA 0.350 5.010 4.660 0.000 0.000 0.257 256 W C 0.502 176.993 176.519 -0.047 0.000 1.308 256 W CA -1.140 56.186 57.345 -0.031 0.000 1.529 256 W CB -0.624 28.821 29.460 -0.026 0.000 1.115 256 W HN -0.183 nan 8.180 nan 0.000 0.659 257 V N 3.077 123.078 119.914 0.146 0.000 2.479 257 V HA -0.003 4.117 4.120 -0.000 0.000 0.281 257 V C 1.164 177.283 176.094 0.042 0.000 1.031 257 V CA 0.460 62.797 62.300 0.062 0.000 1.038 257 V CB 1.003 32.835 31.823 0.015 0.000 0.981 257 V HN -0.115 nan 8.190 nan 0.000 0.478 258 K N 2.790 123.206 120.400 0.027 0.000 2.373 258 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 258 K C 0.445 177.048 176.600 0.004 0.000 1.054 258 K CA 0.005 56.301 56.287 0.015 0.000 1.065 258 K CB 0.694 33.199 32.500 0.009 0.000 0.886 258 K HN 0.665 nan 8.250 nan 0.000 0.546 259 Q N 0.992 120.793 119.800 0.002 0.000 2.306 259 Q HA 0.237 4.577 4.340 -0.000 0.000 0.241 259 Q C -2.519 173.483 176.000 0.005 0.000 0.948 259 Q CA -1.908 53.890 55.803 -0.008 0.000 0.886 259 Q CB 0.113 28.847 28.738 -0.008 0.000 1.227 259 Q HN -0.141 nan 8.270 nan 0.000 0.457 260 P HA 0.021 nan 4.420 nan 0.000 0.264 260 P C -1.025 176.378 177.300 0.171 0.000 1.193 260 P CA 0.257 63.386 63.100 0.049 0.000 0.763 260 P CB 0.700 32.316 31.700 -0.140 0.000 0.810 261 T N 3.822 118.463 114.554 0.146 0.000 2.861 261 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 261 T C -0.903 173.746 174.700 -0.085 0.000 1.003 261 T CA -0.406 61.721 62.100 0.045 0.000 0.977 261 T CB 0.898 69.784 68.868 0.031 0.000 0.996 261 T HN 0.110 nan 8.240 nan 0.000 0.448 262 L N 3.759 124.779 121.223 -0.338 0.000 2.349 262 L HA 0.752 5.092 4.340 -0.000 0.000 0.278 262 L C -1.095 175.706 176.870 -0.114 0.000 0.996 262 L CA -0.465 54.150 54.840 -0.375 0.000 0.825 262 L CB 1.184 42.665 42.059 -0.965 0.000 1.243 262 L HN 0.713 nan 8.230 nan 0.000 0.412 263 M N 3.615 123.174 119.600 -0.070 0.000 2.690 263 M HA 0.884 5.364 4.480 -0.000 0.000 0.302 263 M C -0.797 175.287 176.300 -0.359 0.000 1.234 263 M CA -0.684 54.528 55.300 -0.148 0.000 0.853 263 M CB 2.386 34.891 32.600 -0.158 0.000 1.748 263 M HN 0.715 nan 8.290 nan 0.000 0.469 264 A N 1.693 124.164 122.820 -0.581 0.000 2.475 264 A HA 0.951 5.271 4.320 -0.000 0.000 0.301 264 A C -1.820 175.574 177.584 -0.317 0.000 1.059 264 A CA -0.556 51.027 52.037 -0.756 0.000 0.710 264 A CB 1.750 19.632 19.000 -1.864 0.000 1.288 264 A HN 0.726 nan 8.150 nan 0.000 0.408 265 I N 0.400 120.896 120.570 -0.123 0.000 2.680 265 I HA 0.624 4.794 4.170 -0.000 0.000 0.291 265 I C 0.009 176.233 176.117 0.178 0.000 1.244 265 I CA -0.010 61.333 61.300 0.072 0.000 1.042 265 I CB 2.004 40.010 38.000 0.009 0.000 1.277 265 I HN 0.909 nan 8.210 nan 0.000 0.423 266 G N 6.608 115.541 108.800 0.222 0.000 2.332 266 G HA2 0.475 4.435 3.960 -0.000 0.000 0.310 266 G HA3 0.475 4.435 3.960 -0.000 0.000 0.310 266 G C 0.482 175.506 174.900 0.206 0.000 1.123 266 G CA -0.543 44.708 45.100 0.251 0.000 0.873 266 G HN 0.740 nan 8.290 nan 0.000 0.460 267 L N 2.268 123.591 121.223 0.167 0.000 2.549 267 L HA 0.044 4.384 4.340 -0.000 0.000 0.229 267 L C 1.825 178.800 176.870 0.176 0.000 1.158 267 L CA 0.828 55.738 54.840 0.117 0.000 0.842 267 L CB -0.208 41.866 42.059 0.024 0.000 0.952 267 L HN 0.749 nan 8.230 nan 0.000 0.452 268 I N -4.794 115.901 120.570 0.209 0.000 3.927 268 I HA 0.237 4.407 4.170 -0.000 0.000 0.332 268 I C 0.227 176.488 176.117 0.239 0.000 1.485 268 I CA -0.505 60.950 61.300 0.258 0.000 1.131 268 I CB 0.022 38.105 38.000 0.139 0.000 1.092 268 I HN -0.115 nan 8.210 nan 0.000 0.410 269 D N 3.024 123.587 120.400 0.272 0.000 2.382 269 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 269 D C 0.527 176.969 176.300 0.237 0.000 1.224 269 D CA 0.408 54.530 54.000 0.203 0.000 0.894 269 D CB 1.215 42.131 40.800 0.193 0.000 1.127 269 D HN 0.344 nan 8.370 nan 0.000 0.487 270 K N 3.159 123.571 120.400 0.020 0.000 2.367 270 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 270 K C 1.533 178.130 176.600 -0.004 0.000 1.027 270 K CA 0.030 56.248 56.287 -0.116 0.000 1.075 270 K CB 0.793 33.116 32.500 -0.295 0.000 0.845 270 K HN 0.469 nan 8.250 nan 0.000 0.529 271 I N 0.526 121.067 120.570 -0.048 0.000 2.556 271 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 271 I C 0.653 176.811 176.117 0.067 0.000 1.105 271 I CA 0.810 62.013 61.300 -0.162 0.000 1.436 271 I CB 0.337 37.915 38.000 -0.703 0.000 1.139 271 I HN 0.011 nan 8.210 nan 0.000 0.438 272 T N 0.032 114.678 114.554 0.153 0.000 3.253 272 T HA 0.412 4.762 4.350 -0.000 0.000 0.391 272 T C -2.572 172.343 174.700 0.359 0.000 1.527 272 T CA -2.034 60.309 62.100 0.405 0.000 1.268 272 T CB 0.441 69.591 68.868 0.469 0.000 1.126 272 T HN -0.180 nan 8.240 nan 0.000 0.620 273 P HA 0.026 nan 4.420 nan 0.000 0.263 273 P C -1.403 176.023 177.300 0.210 0.000 1.175 273 P CA -1.016 62.264 63.100 0.300 0.000 0.761 273 P CB 0.363 32.198 31.700 0.225 0.000 0.794 274 P HA -0.273 nan 4.420 nan 0.000 0.216 274 P C 1.412 178.865 177.300 0.255 0.000 1.154 274 P CA 2.067 65.296 63.100 0.215 0.000 0.865 274 P CB -0.376 31.385 31.700 0.102 0.000 0.789 275 S N -0.166 115.551 115.700 0.030 0.000 2.383 275 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 275 S C 2.077 176.847 174.600 0.283 0.000 1.030 275 S CA 2.330 60.545 58.200 0.025 0.000 1.002 275 S CB -2.196 60.811 63.200 -0.321 0.000 0.829 275 S HN 0.387 nan 8.310 nan 0.000 0.467 276 T N -0.089 114.587 114.554 0.203 0.000 2.867 276 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 276 T C 1.771 176.607 174.700 0.226 0.000 1.057 276 T CA 1.081 63.302 62.100 0.202 0.000 1.136 276 T CB -0.845 68.087 68.868 0.107 0.000 0.874 276 T HN 0.269 nan 8.240 nan 0.000 0.466 277 V N 0.169 120.238 119.914 0.258 0.000 2.407 277 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 277 V C 2.330 178.531 176.094 0.178 0.000 1.041 277 V CA 1.184 63.601 62.300 0.195 0.000 1.040 277 V CB -0.932 30.990 31.823 0.165 0.000 0.671 277 V HN 0.340 nan 8.190 nan 0.000 0.455 278 F N 1.050 121.086 119.950 0.142 0.000 2.171 278 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 278 F C 2.437 178.342 175.800 0.175 0.000 1.090 278 F CA 1.356 59.456 58.000 0.167 0.000 1.293 278 F CB -0.793 38.298 39.000 0.153 0.000 1.013 278 F HN 0.085 nan 8.300 nan 0.000 0.486 279 A N -0.009 123.019 122.820 0.346 0.000 1.883 279 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 279 A C 2.438 180.103 177.584 0.135 0.000 1.186 279 A CA 2.003 54.113 52.037 0.122 0.000 0.624 279 A CB -1.360 17.694 19.000 0.089 0.000 0.822 279 A HN 0.321 nan 8.150 nan 0.000 0.444 280 A N -1.550 121.348 122.820 0.130 0.000 1.877 280 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 280 A C 2.177 179.809 177.584 0.080 0.000 1.186 280 A CA 1.723 53.811 52.037 0.084 0.000 0.620 280 A CB -0.940 18.096 19.000 0.059 0.000 0.822 280 A HN 0.750 nan 8.150 nan 0.000 0.443 281 Y N 1.521 121.799 120.300 -0.036 0.000 2.128 281 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 281 Y C 1.930 177.793 175.900 -0.062 0.000 1.154 281 Y CA 2.189 60.240 58.100 -0.082 0.000 1.149 281 Y CB -0.277 38.071 38.460 -0.187 0.000 0.976 281 Y HN 0.322 nan 8.280 nan 0.000 0.505 282 N N -0.798 117.858 118.700 -0.073 0.000 2.520 282 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 282 N C 1.026 176.336 175.510 -0.334 0.000 1.068 282 N CA 1.001 53.925 53.050 -0.211 0.000 0.911 282 N CB -0.372 38.049 38.487 -0.111 0.000 0.961 282 N HN 0.542 nan 8.380 nan 0.000 0.446 283 H N -0.367 118.592 119.070 -0.185 0.000 2.551 283 H HA 0.249 4.805 4.556 -0.000 0.000 0.271 283 H C 0.246 175.463 175.328 -0.186 0.000 0.984 283 H CA -0.124 55.816 56.048 -0.179 0.000 1.164 283 H CB 0.811 30.469 29.762 -0.174 0.000 1.437 283 H HN 0.086 nan 8.280 nan 0.000 0.550 284 L N 1.553 122.684 121.223 -0.153 0.000 2.349 284 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 284 L C 0.385 177.155 176.870 -0.167 0.000 1.115 284 L CA 0.177 54.922 54.840 -0.159 0.000 0.820 284 L CB 1.052 42.978 42.059 -0.222 0.000 1.135 284 L HN -0.002 nan 8.230 nan 0.000 0.445 285 E N 2.520 122.664 120.200 -0.092 0.000 2.795 285 E HA 0.335 4.685 4.350 -0.000 0.000 0.226 285 E C -0.766 175.809 176.600 -0.043 0.000 1.088 285 E CA -0.116 56.242 56.400 -0.071 0.000 0.812 285 E CB 1.679 31.357 29.700 -0.037 0.000 1.328 285 E HN 0.600 nan 8.360 nan 0.000 0.410 286 T N 0.713 115.236 114.554 -0.053 0.000 2.663 286 T HA 0.062 4.412 4.350 -0.000 0.000 0.305 286 T C -1.617 173.078 174.700 -0.007 0.000 1.660 286 T CA -0.783 61.306 62.100 -0.020 0.000 0.976 286 T CB 1.029 69.891 68.868 -0.010 0.000 1.705 286 T HN 0.096 nan 8.240 nan 0.000 0.494 287 D N 2.395 122.810 120.400 0.026 0.000 2.349 287 D HA 0.368 5.008 4.640 -0.000 0.000 0.266 287 D C 0.138 176.491 176.300 0.089 0.000 1.293 287 D CA 0.560 54.599 54.000 0.064 0.000 0.926 287 D CB 0.253 41.106 40.800 0.088 0.000 1.090 287 D HN 0.584 nan 8.370 nan 0.000 0.502 288 K N 0.745 121.199 120.400 0.090 0.000 2.466 288 K HA 0.793 5.113 4.320 -0.000 0.000 0.260 288 K C -1.338 175.400 176.600 0.229 0.000 1.011 288 K CA -1.050 55.322 56.287 0.142 0.000 0.871 288 K CB 2.411 34.937 32.500 0.044 0.000 1.404 288 K HN 0.051 nan 8.250 nan 0.000 0.450 289 D N 0.469 121.040 120.400 0.284 0.000 2.836 289 D HA 0.286 4.926 4.640 -0.000 0.000 0.215 289 D C -2.203 174.037 176.300 -0.100 0.000 1.255 289 D CA -0.553 53.533 54.000 0.144 0.000 0.822 289 D CB 1.850 42.703 40.800 0.089 0.000 1.656 289 D HN 0.467 nan 8.370 nan 0.000 0.511 290 L N 3.129 124.078 121.223 -0.456 0.000 2.319 290 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 290 L C -1.025 175.572 176.870 -0.456 0.000 1.005 290 L CA -0.499 53.912 54.840 -0.715 0.000 0.828 290 L CB 1.162 42.319 42.059 -1.503 0.000 1.227 290 L HN 0.195 nan 8.230 nan 0.000 0.415 291 K N 4.563 124.753 120.400 -0.350 0.000 2.276 291 K HA 0.451 4.771 4.320 -0.000 0.000 0.285 291 K C -1.026 175.265 176.600 -0.515 0.000 1.062 291 K CA -0.383 55.685 56.287 -0.365 0.000 0.918 291 K CB 1.687 34.106 32.500 -0.135 0.000 1.055 291 K HN 0.449 nan 8.250 nan 0.000 0.477 292 V N 4.934 124.527 119.914 -0.534 0.000 2.398 292 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 292 V C -0.858 174.923 176.094 -0.522 0.000 1.026 292 V CA -0.799 61.283 62.300 -0.363 0.000 0.868 292 V CB 0.543 32.294 31.823 -0.120 0.000 0.982 292 V HN 0.504 nan 8.190 nan 0.000 0.443 293 Y N 4.374 124.678 120.300 0.007 0.000 2.464 293 Y HA 0.426 4.976 4.550 -0.000 0.000 0.326 293 Y C 1.137 177.093 175.900 0.094 0.000 0.969 293 Y CA -0.858 57.291 58.100 0.082 0.000 1.270 293 Y CB 1.170 39.683 38.460 0.088 0.000 1.103 293 Y HN 0.612 nan 8.280 nan 0.000 0.491 294 R N 1.524 122.051 120.500 0.045 0.000 2.113 294 R HA -0.221 4.119 4.340 -0.000 0.000 0.244 294 R C 0.409 176.558 176.300 -0.251 0.000 1.142 294 R CA 2.080 58.046 56.100 -0.223 0.000 0.953 294 R CB -0.571 29.377 30.300 -0.587 0.000 0.860 294 R HN 0.680 nan 8.270 nan 0.000 0.438 295 Y N -1.289 119.124 120.300 0.188 0.000 2.461 295 Y HA 0.289 4.839 4.550 -0.000 0.000 0.277 295 Y C -0.231 175.559 175.900 -0.184 0.000 1.182 295 Y CA -0.438 57.663 58.100 0.002 0.000 1.276 295 Y CB 0.004 38.413 38.460 -0.085 0.000 1.087 295 Y HN -0.120 nan 8.280 nan 0.000 0.519 296 F N -0.962 119.090 119.950 0.170 0.000 2.556 296 F HA 0.697 5.224 4.527 0.000 0.000 0.327 296 F C 0.959 176.805 175.800 0.077 0.000 1.059 296 F CA -1.013 57.050 58.000 0.105 0.000 0.953 296 F CB 1.336 40.368 39.000 0.052 0.000 1.227 296 F HN -0.115 nan 8.300 nan 0.000 0.478 297 G N -1.016 107.915 108.800 0.217 0.000 3.175 297 G HA2 0.158 4.119 3.960 -0.000 0.000 0.153 297 G HA3 0.158 4.119 3.960 -0.000 0.000 0.153 297 G C -1.320 173.578 174.900 -0.003 0.000 1.216 297 G CA -0.452 44.719 45.100 0.118 0.000 0.943 297 G HN 0.600 nan 8.290 nan 0.000 0.611 298 H N 1.368 120.331 119.070 -0.178 0.000 3.092 298 H HA 0.390 4.946 4.556 0.000 0.000 0.263 298 H C 0.259 175.453 175.328 -0.224 0.000 1.611 298 H CA 0.387 56.172 56.048 -0.439 0.000 1.457 298 H CB -0.587 29.012 29.762 -0.273 0.000 1.731 298 H HN 0.548 nan 8.280 nan 0.000 0.532 299 E N 2.046 122.115 120.200 -0.217 0.000 2.442 299 E HA 0.076 4.426 4.350 -0.000 0.000 0.278 299 E C -1.270 175.469 176.600 0.233 0.000 1.082 299 E CA -1.135 55.321 56.400 0.094 0.000 0.861 299 E CB 0.496 30.306 29.700 0.182 0.000 1.462 299 E HN 0.180 nan 8.360 nan 0.000 0.458 300 F N 1.922 121.952 119.950 0.133 0.000 2.541 300 F HA 0.363 4.890 4.527 -0.000 0.000 0.378 300 F C -0.398 175.403 175.800 0.002 0.000 1.068 300 F CA -0.285 57.773 58.000 0.097 0.000 1.199 300 F CB 0.297 39.340 39.000 0.072 0.000 1.091 300 F HN 0.300 nan 8.300 nan 0.000 0.555 301 I N 9.979 130.038 120.570 -0.851 0.000 2.337 301 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 301 I C -1.738 173.625 176.117 -1.258 0.000 1.041 301 I CA -1.813 58.788 61.300 -1.164 0.000 1.199 301 I CB 1.200 38.535 38.000 -1.108 0.000 1.370 301 I HN 0.492 nan 8.210 nan 0.000 0.470 302 P HA -0.283 nan 4.420 nan 0.000 0.215 302 P C 1.622 178.678 177.300 -0.406 0.000 1.163 302 P CA 1.644 64.371 63.100 -0.622 0.000 0.894 302 P CB 0.317 31.886 31.700 -0.218 0.000 0.791 303 A N -1.517 121.059 122.820 -0.406 0.000 1.940 303 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 303 A C 2.107 179.630 177.584 -0.103 0.000 1.176 303 A CA 1.552 53.483 52.037 -0.177 0.000 0.631 303 A CB -1.825 17.151 19.000 -0.039 0.000 0.814 303 A HN 0.170 nan 8.150 nan 0.000 0.446 304 F N 0.355 120.008 119.950 -0.496 0.000 2.325 304 F HA -0.066 4.461 4.527 0.000 0.000 0.299 304 F C 2.231 177.935 175.800 -0.160 0.000 1.090 304 F CA 1.744 59.590 58.000 -0.257 0.000 1.392 304 F CB -0.339 38.425 39.000 -0.393 0.000 1.053 304 F HN 0.308 nan 8.300 nan 0.000 0.521 305 Q N 0.133 119.762 119.800 -0.285 0.000 2.124 305 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 305 Q C 2.020 177.921 176.000 -0.165 0.000 0.977 305 Q CA 2.511 58.190 55.803 -0.206 0.000 0.850 305 Q CB -0.736 27.992 28.738 -0.016 0.000 0.901 305 Q HN 0.366 nan 8.270 nan 0.000 0.429 306 T N 0.851 115.338 114.554 -0.112 0.000 2.777 306 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 306 T C 1.360 176.030 174.700 -0.050 0.000 1.040 306 T CA 1.281 63.356 62.100 -0.042 0.000 1.141 306 T CB -0.169 68.699 68.868 -0.001 0.000 0.868 306 T HN 0.308 nan 8.240 nan 0.000 0.444 307 E N 1.370 121.511 120.200 -0.097 0.000 2.058 307 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 307 E C 2.172 178.685 176.600 -0.145 0.000 0.997 307 E CA 1.075 57.427 56.400 -0.080 0.000 0.801 307 E CB -0.308 29.366 29.700 -0.043 0.000 0.746 307 E HN 0.469 nan 8.360 nan 0.000 0.450 308 K N 0.744 120.895 120.400 -0.414 0.000 2.009 308 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 308 K C 2.402 179.023 176.600 0.036 0.000 1.049 308 K CA 1.107 57.207 56.287 -0.310 0.000 0.929 308 K CB -0.194 32.028 32.500 -0.463 0.000 0.714 308 K HN 0.040 nan 8.250 nan 0.000 0.440 309 L N 0.814 122.061 121.223 0.041 0.000 2.046 309 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 309 L C 2.729 179.700 176.870 0.169 0.000 1.077 309 L CA 1.603 56.526 54.840 0.140 0.000 0.747 309 L CB -0.586 41.520 42.059 0.078 0.000 0.896 309 L HN 0.380 nan 8.230 nan 0.000 0.432 310 S N -0.227 115.547 115.700 0.124 0.000 2.383 310 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 310 S C 2.020 176.707 174.600 0.144 0.000 1.026 310 S CA 0.778 59.049 58.200 0.118 0.000 0.981 310 S CB -0.722 62.531 63.200 0.088 0.000 0.818 310 S HN 0.397 nan 8.310 nan 0.000 0.472 311 F N 2.310 122.281 119.950 0.036 0.000 2.102 311 F HA 0.081 4.608 4.527 0.000 0.000 0.298 311 F C 1.983 177.869 175.800 0.144 0.000 1.105 311 F CA 1.508 59.556 58.000 0.081 0.000 1.239 311 F CB -0.334 38.714 39.000 0.079 0.000 0.991 311 F HN 0.159 nan 8.300 nan 0.000 0.474 312 L N -0.075 121.322 121.223 0.290 0.000 2.046 312 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 312 L C 2.594 179.596 176.870 0.220 0.000 1.077 312 L CA 1.388 56.351 54.840 0.205 0.000 0.747 312 L CB -0.882 41.273 42.059 0.159 0.000 0.896 312 L HN 0.262 nan 8.230 nan 0.000 0.432 313 Q N 0.053 119.985 119.800 0.220 0.000 2.084 313 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 313 Q C 2.274 178.292 176.000 0.030 0.000 0.978 313 Q CA 1.652 57.554 55.803 0.166 0.000 0.844 313 Q CB -0.084 28.736 28.738 0.137 0.000 0.898 313 Q HN 0.399 nan 8.270 nan 0.000 0.426 314 K N -0.119 120.232 120.400 -0.081 0.000 2.057 314 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 314 K C 1.667 178.082 176.600 -0.308 0.000 1.049 314 K CA 1.333 57.479 56.287 -0.234 0.000 0.931 314 K CB 0.025 32.293 32.500 -0.387 0.000 0.714 314 K HN 0.319 nan 8.250 nan 0.000 0.440 315 H N -0.595 118.360 119.070 -0.191 0.000 2.547 315 H HA 0.105 4.661 4.556 -0.000 0.000 0.272 315 H C 1.735 177.029 175.328 -0.056 0.000 0.971 315 H CA 0.870 56.810 56.048 -0.180 0.000 1.245 315 H CB 0.530 30.081 29.762 -0.353 0.000 1.440 315 H HN 0.213 nan 8.280 nan 0.000 0.540 316 L N -1.255 120.044 121.223 0.127 0.000 2.738 316 L HA 0.028 4.368 4.340 -0.000 0.000 0.175 316 L C 2.077 179.021 176.870 0.124 0.000 1.125 316 L CA 0.035 54.976 54.840 0.169 0.000 0.857 316 L CB -0.176 42.067 42.059 0.307 0.000 1.300 316 L HN -0.001 nan 8.230 nan 0.000 0.499 317 L N 0.584 121.877 121.223 0.116 0.000 1.976 317 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 317 L C 0.953 177.823 176.870 -0.001 0.000 1.071 317 L CA 1.844 56.675 54.840 -0.016 0.000 0.746 317 L CB -0.095 41.919 42.059 -0.075 0.000 0.890 317 L HN 0.004 nan 8.230 nan 0.000 0.432 318 L N 0.000 121.230 121.223 0.011 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 318 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502