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_A 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 FLQKHLLLST 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.013 0.000 1.302 2 Q N 0.591 120.418 119.800 0.044 0.000 2.511 2 Q HA 0.742 5.082 4.340 -0.002 0.000 0.289 2 Q C -1.358 174.749 176.000 0.179 0.000 1.021 2 Q CA -0.567 55.287 55.803 0.085 0.000 0.785 2 Q CB 1.676 30.451 28.738 0.062 0.000 1.472 2 Q HN 0.108 nan 8.270 nan 0.000 0.411 3 L N 3.237 124.546 121.223 0.143 0.000 2.573 3 L HA 0.048 4.387 4.340 -0.002 0.000 0.290 3 L C 0.525 177.547 176.870 0.254 0.000 1.247 3 L CA 1.479 56.407 54.840 0.147 0.000 0.876 3 L CB -0.386 41.687 42.059 0.022 0.000 1.123 3 L HN 0.863 nan 8.230 nan 0.000 0.505 4 F N -1.749 118.181 119.950 -0.033 0.000 2.764 4 F HA 0.334 4.860 4.527 -0.002 0.000 0.393 4 F C 0.511 176.281 175.800 -0.049 0.000 0.854 4 F CA -0.600 57.381 58.000 -0.033 0.000 1.003 4 F CB -0.329 38.660 39.000 -0.019 0.000 1.085 4 F HN 0.370 nan 8.300 nan 0.000 0.592 5 D N 1.812 121.561 120.400 -1.085 0.000 2.403 5 D HA 0.296 4.935 4.640 -0.002 0.000 0.278 5 D C 0.359 176.402 176.300 -0.430 0.000 1.230 5 D CA -0.126 53.398 54.000 -0.794 0.000 1.062 5 D CB 0.756 41.020 40.800 -0.893 0.000 1.119 5 D HN 0.092 nan 8.370 nan 0.000 0.557 6 L N 0.389 121.377 121.223 -0.392 0.000 2.482 6 L HA 0.036 4.375 4.340 -0.002 0.000 0.273 6 L C 1.111 177.806 176.870 -0.290 0.000 1.228 6 L CA -0.254 54.397 54.840 -0.315 0.000 0.827 6 L CB 0.298 42.144 42.059 -0.356 0.000 1.099 6 L HN 0.369 nan 8.230 nan 0.000 0.494 7 S N 1.019 116.585 115.700 -0.224 0.000 2.584 7 S HA 0.046 4.515 4.470 -0.002 0.000 0.270 7 S C 0.845 175.302 174.600 -0.238 0.000 1.346 7 S CA -0.691 57.394 58.200 -0.191 0.000 1.018 7 S CB 0.911 64.030 63.200 -0.134 0.000 0.899 7 S HN 0.556 nan 8.310 nan 0.000 0.542 8 L N 1.079 122.178 121.223 -0.206 0.000 2.043 8 L HA -0.108 4.232 4.340 -0.002 0.000 0.212 8 L C 2.567 179.312 176.870 -0.210 0.000 1.075 8 L CA 2.365 57.067 54.840 -0.230 0.000 0.752 8 L CB -1.090 40.893 42.059 -0.127 0.000 0.891 8 L HN 1.020 nan 8.230 nan 0.000 0.432 9 E N -0.992 119.125 120.200 -0.138 0.000 2.085 9 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 9 E C 1.901 178.434 176.600 -0.112 0.000 0.994 9 E CA 1.357 57.699 56.400 -0.097 0.000 0.801 9 E CB 0.012 29.670 29.700 -0.070 0.000 0.743 9 E HN 0.547 nan 8.360 nan 0.000 0.453 10 E N 0.324 120.434 120.200 -0.149 0.000 2.112 10 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 10 E C 2.338 178.831 176.600 -0.179 0.000 0.979 10 E CA 0.499 56.816 56.400 -0.138 0.000 0.814 10 E CB -0.120 29.487 29.700 -0.155 0.000 0.762 10 E HN 0.377 nan 8.360 nan 0.000 0.460 11 L N 0.944 121.945 121.223 -0.369 0.000 2.046 11 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 11 L C 2.402 179.015 176.870 -0.428 0.000 1.077 11 L CA 1.307 55.756 54.840 -0.652 0.000 0.747 11 L CB -0.344 40.858 42.059 -1.429 0.000 0.896 11 L HN 0.025 nan 8.230 nan 0.000 0.432 12 K N 0.515 120.775 120.400 -0.234 0.000 2.209 12 K HA -0.164 4.156 4.320 -0.002 0.000 0.204 12 K C 1.611 178.288 176.600 0.127 0.000 1.048 12 K CA 1.245 57.610 56.287 0.130 0.000 0.940 12 K CB -0.031 32.529 32.500 0.100 0.000 0.729 12 K HN 0.456 nan 8.250 nan 0.000 0.451 13 K N -0.454 119.975 120.400 0.050 0.000 2.358 13 K HA 0.030 4.349 4.320 -0.002 0.000 0.197 13 K C -0.096 176.546 176.600 0.069 0.000 1.025 13 K CA -0.324 55.990 56.287 0.045 0.000 1.104 13 K CB 0.061 32.569 32.500 0.014 0.000 0.855 13 K HN -0.041 nan 8.250 nan 0.000 0.531 14 Y N 3.629 123.908 120.300 -0.036 0.000 2.587 14 Y HA 0.054 4.603 4.550 -0.002 0.000 0.344 14 Y C -0.375 175.521 175.900 -0.007 0.000 1.061 14 Y CA -0.307 57.774 58.100 -0.033 0.000 1.370 14 Y CB 0.377 38.805 38.460 -0.053 0.000 1.163 14 Y HN -0.047 nan 8.280 nan 0.000 0.527 15 K N 9.325 129.422 120.400 -0.505 0.000 2.865 15 K HA 0.292 4.611 4.320 -0.002 0.000 0.215 15 K C -2.920 173.409 176.600 -0.451 0.000 1.120 15 K CA -1.721 54.266 56.287 -0.501 0.000 1.037 15 K CB 0.704 32.972 32.500 -0.387 0.000 1.233 15 K HN 0.445 nan 8.250 nan 0.000 0.577 16 P HA 0.001 nan 4.420 nan 0.000 0.269 16 P C -0.778 176.493 177.300 -0.047 0.000 1.209 16 P CA -0.103 62.826 63.100 -0.285 0.000 0.776 16 P CB 0.795 32.321 31.700 -0.290 0.000 0.876 17 K N 2.208 122.569 120.400 -0.065 0.000 2.484 17 K HA 0.013 4.332 4.320 -0.002 0.000 0.280 17 K C 0.662 177.201 176.600 -0.101 0.000 1.013 17 K CA 0.279 56.535 56.287 -0.053 0.000 1.029 17 K CB 0.273 32.734 32.500 -0.066 0.000 0.902 17 K HN 0.352 nan 8.250 nan 0.000 0.481 18 K N 0.818 121.134 120.400 -0.139 0.000 2.469 18 K HA -0.053 4.266 4.320 -0.002 0.000 0.274 18 K C 1.074 177.539 176.600 -0.225 0.000 0.983 18 K CA 0.509 56.628 56.287 -0.280 0.000 0.974 18 K CB 0.432 32.734 32.500 -0.331 0.000 0.913 18 K HN 0.658 nan 8.250 nan 0.000 0.493 19 T N -1.884 112.520 114.554 -0.250 0.000 3.085 19 T HA 0.251 4.601 4.350 -0.002 0.000 0.264 19 T C 0.486 175.041 174.700 -0.241 0.000 1.019 19 T CA -0.564 61.421 62.100 -0.191 0.000 0.910 19 T CB 0.402 69.194 68.868 -0.127 0.000 1.059 19 T HN 0.511 nan 8.240 nan 0.000 0.542 20 A N 2.012 124.616 122.820 -0.360 0.000 2.546 20 A HA 0.541 4.861 4.320 -0.002 0.000 0.243 20 A C 0.517 177.948 177.584 -0.255 0.000 1.063 20 A CA -0.287 51.486 52.037 -0.440 0.000 0.757 20 A CB 0.072 18.573 19.000 -0.830 0.000 0.991 20 A HN 0.409 nan 8.150 nan 0.000 0.503 21 R N 2.351 122.707 120.500 -0.240 0.000 2.637 21 R HA 0.353 4.692 4.340 -0.002 0.000 0.269 21 R C -1.713 174.604 176.300 0.029 0.000 1.089 21 R CA -1.713 54.323 56.100 -0.108 0.000 1.177 21 R CB -0.195 30.039 30.300 -0.111 0.000 1.091 21 R HN 0.451 nan 8.270 nan 0.000 0.540 22 P HA -0.126 nan 4.420 nan 0.000 0.219 22 P C -0.224 177.173 177.300 0.162 0.000 1.146 22 P CA 1.260 64.415 63.100 0.092 0.000 0.808 22 P CB 0.166 31.907 31.700 0.067 0.000 0.779 23 D N -2.282 118.240 120.400 0.204 0.000 2.342 23 D HA -0.040 4.599 4.640 -0.002 0.000 0.221 23 D C 1.399 177.927 176.300 0.379 0.000 1.101 23 D CA -0.536 53.614 54.000 0.251 0.000 0.837 23 D CB -1.234 39.691 40.800 0.209 0.000 0.938 23 D HN 0.091 nan 8.370 nan 0.000 0.508 24 F N 1.823 121.912 119.950 0.231 0.000 2.027 24 F HA -0.312 4.214 4.527 -0.002 0.000 0.297 24 F C 2.488 178.586 175.800 0.496 0.000 1.129 24 F CA 2.192 60.369 58.000 0.295 0.000 1.195 24 F CB -0.529 38.524 39.000 0.089 0.000 0.960 24 F HN 0.090 nan 8.300 nan 0.000 0.485 25 S N -0.228 115.866 115.700 0.657 0.000 2.370 25 S HA -0.223 4.246 4.470 -0.002 0.000 0.226 25 S C 1.861 176.655 174.600 0.323 0.000 1.033 25 S CA 1.838 60.403 58.200 0.609 0.000 1.011 25 S CB -0.691 62.821 63.200 0.521 0.000 0.852 25 S HN 0.518 nan 8.310 nan 0.000 0.457 26 D N 0.220 120.767 120.400 0.244 0.000 2.144 26 D HA -0.065 4.574 4.640 -0.002 0.000 0.199 26 D C 1.551 177.900 176.300 0.082 0.000 0.984 26 D CA 0.866 54.950 54.000 0.140 0.000 0.834 26 D CB -0.506 40.370 40.800 0.127 0.000 0.955 26 D HN 0.523 nan 8.370 nan 0.000 0.465 27 F N 0.042 119.946 119.950 -0.076 0.000 2.095 27 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 27 F C 1.954 177.533 175.800 -0.369 0.000 1.104 27 F CA 1.427 59.243 58.000 -0.308 0.000 1.232 27 F CB -0.622 38.058 39.000 -0.534 0.000 0.987 27 F HN -0.032 nan 8.300 nan 0.000 0.475 28 W N 0.943 122.078 121.300 -0.275 0.000 2.436 28 W HA -0.064 4.595 4.660 -0.001 0.000 0.284 28 W C 2.642 179.010 176.519 -0.252 0.000 1.225 28 W CA 1.131 58.277 57.345 -0.332 0.000 1.271 28 W CB -0.347 29.083 29.460 -0.050 0.000 1.114 28 W HN -0.048 nan 8.180 nan 0.000 0.559 29 K N 1.553 121.974 120.400 0.036 0.000 2.026 29 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 29 K C 2.090 178.650 176.600 -0.067 0.000 1.048 29 K CA 1.661 57.940 56.287 -0.014 0.000 0.929 29 K CB -0.335 32.164 32.500 -0.000 0.000 0.713 29 K HN 0.001 nan 8.250 nan 0.000 0.439 30 K N 0.187 120.514 120.400 -0.122 0.000 2.057 30 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 30 K C 1.991 178.485 176.600 -0.177 0.000 1.049 30 K CA 1.739 57.946 56.287 -0.132 0.000 0.931 30 K CB -0.031 32.387 32.500 -0.137 0.000 0.714 30 K HN 0.080 nan 8.250 nan 0.000 0.440 31 S N 1.315 116.802 115.700 -0.355 0.000 2.368 31 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 31 S C 1.847 176.374 174.600 -0.122 0.000 1.029 31 S CA 1.015 58.999 58.200 -0.358 0.000 0.988 31 S CB -0.161 62.603 63.200 -0.728 0.000 0.838 31 S HN 0.264 nan 8.310 nan 0.000 0.462 32 L N 1.051 122.242 121.223 -0.054 0.000 2.141 32 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 32 L C 2.626 179.492 176.870 -0.006 0.000 1.094 32 L CA 1.072 55.910 54.840 -0.003 0.000 0.763 32 L CB -0.322 41.737 42.059 0.000 0.000 0.908 32 L HN 0.242 nan 8.230 nan 0.000 0.437 33 E N 0.608 120.797 120.200 -0.019 0.000 2.107 33 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 33 E C 1.941 178.551 176.600 0.015 0.000 0.982 33 E CA 1.289 57.684 56.400 -0.008 0.000 0.809 33 E CB 0.036 29.726 29.700 -0.017 0.000 0.756 33 E HN 0.404 nan 8.360 nan 0.000 0.459 34 E N -0.209 120.015 120.200 0.040 0.000 2.150 34 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 34 E C 2.008 178.676 176.600 0.112 0.000 0.985 34 E CA 0.903 57.360 56.400 0.095 0.000 0.814 34 E CB -0.152 29.676 29.700 0.212 0.000 0.752 34 E HN 0.234 nan 8.360 nan 0.000 0.466 35 L N 1.342 122.643 121.223 0.129 0.000 2.027 35 L HA -0.120 4.219 4.340 -0.002 0.000 0.206 35 L C 2.349 179.238 176.870 0.031 0.000 1.074 35 L CA 1.672 56.582 54.840 0.116 0.000 0.745 35 L CB -0.312 41.806 42.059 0.098 0.000 0.898 35 L HN -0.110 nan 8.230 nan 0.000 0.433 36 R N -0.569 119.939 120.500 0.014 0.000 2.127 36 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 36 R C 2.063 178.357 176.300 -0.011 0.000 1.134 36 R CA 1.787 57.882 56.100 -0.008 0.000 0.975 36 R CB -0.187 30.106 30.300 -0.012 0.000 0.865 36 R HN 0.612 nan 8.270 nan 0.000 0.447 37 Q N -0.310 119.485 119.800 -0.008 0.000 2.488 37 Q HA 0.018 4.357 4.340 -0.002 0.000 0.211 37 Q C -0.236 175.750 176.000 -0.024 0.000 0.967 37 Q CA 0.284 56.082 55.803 -0.008 0.000 0.926 37 Q CB 0.547 29.287 28.738 0.003 0.000 0.992 37 Q HN 0.086 nan 8.270 nan 0.000 0.506 38 V N 2.213 122.088 119.914 -0.066 0.000 2.370 38 V HA 0.113 4.233 4.120 -0.002 0.000 0.283 38 V C 0.097 176.174 176.094 -0.028 0.000 1.023 38 V CA -0.697 61.539 62.300 -0.107 0.000 0.857 38 V CB 1.556 33.224 31.823 -0.258 0.000 0.985 38 V HN 0.090 nan 8.190 nan 0.000 0.443 39 E N 2.928 123.136 120.200 0.012 0.000 2.344 39 E HA 0.228 4.577 4.350 -0.002 0.000 0.270 39 E C 1.136 177.750 176.600 0.023 0.000 1.021 39 E CA 0.304 56.713 56.400 0.014 0.000 0.887 39 E CB 1.710 31.426 29.700 0.027 0.000 0.997 39 E HN 0.747 nan 8.360 nan 0.000 0.429 40 A N 4.314 127.135 122.820 0.002 0.000 1.883 40 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 40 A C 0.626 178.244 177.584 0.056 0.000 1.186 40 A CA 1.395 53.441 52.037 0.016 0.000 0.624 40 A CB -0.500 18.454 19.000 -0.076 0.000 0.822 40 A HN 0.861 nan 8.150 nan 0.000 0.444 41 E N -0.647 119.572 120.200 0.031 0.000 2.199 41 E HA -0.155 4.194 4.350 -0.002 0.000 0.208 41 E C -2.139 174.499 176.600 0.063 0.000 1.310 41 E CA 0.318 56.744 56.400 0.042 0.000 0.709 41 E CB -1.758 27.972 29.700 0.049 0.000 1.127 41 E HN 0.660 nan 8.360 nan 0.000 0.354 42 P HA 0.011 nan 4.420 nan 0.000 0.272 42 P C -0.066 177.280 177.300 0.078 0.000 1.223 42 P CA 0.315 63.470 63.100 0.093 0.000 0.784 42 P CB 1.156 32.896 31.700 0.067 0.000 0.923 43 T N -0.169 114.432 114.554 0.078 0.000 2.912 43 T HA 0.600 4.949 4.350 -0.002 0.000 0.299 43 T C -0.859 173.874 174.700 0.056 0.000 1.052 43 T CA -0.843 61.291 62.100 0.057 0.000 0.996 43 T CB 0.979 69.879 68.868 0.054 0.000 1.070 43 T HN 0.116 nan 8.240 nan 0.000 0.465 44 L N 2.059 123.304 121.223 0.037 0.000 2.386 44 L HA 0.637 4.976 4.340 -0.002 0.000 0.271 44 L C -0.339 176.618 176.870 0.145 0.000 0.993 44 L CA -0.598 54.272 54.840 0.051 0.000 0.819 44 L CB 1.706 43.678 42.059 -0.144 0.000 1.294 44 L HN 0.926 nan 8.230 nan 0.000 0.414 45 E N 0.832 121.191 120.200 0.265 0.000 2.260 45 E HA 0.314 4.663 4.350 -0.002 0.000 0.266 45 E C -0.544 176.291 176.600 0.392 0.000 0.887 45 E CA -0.586 55.980 56.400 0.277 0.000 0.777 45 E CB 2.046 31.871 29.700 0.209 0.000 1.205 45 E HN 0.606 nan 8.360 nan 0.000 0.414 46 S N 2.197 118.099 115.700 0.336 0.000 2.558 46 S HA 0.068 4.537 4.470 -0.002 0.000 0.288 46 S C -0.538 174.169 174.600 0.179 0.000 1.318 46 S CA -0.290 57.988 58.200 0.131 0.000 1.056 46 S CB 0.356 63.576 63.200 0.034 0.000 0.853 46 S HN 0.570 nan 8.310 nan 0.000 0.505 47 Y N 0.984 121.263 120.300 -0.037 0.000 2.346 47 Y HA 0.369 4.919 4.550 -0.001 0.000 0.332 47 Y C -1.018 174.882 175.900 0.000 0.000 0.985 47 Y CA -1.052 57.081 58.100 0.056 0.000 1.112 47 Y CB 1.208 39.781 38.460 0.188 0.000 1.170 47 Y HN 0.706 nan 8.280 nan 0.000 0.447 48 D N 4.501 124.718 120.400 -0.305 0.000 2.424 48 D HA 0.150 4.789 4.640 -0.002 0.000 0.244 48 D C -1.445 174.760 176.300 -0.159 0.000 1.134 48 D CA 1.160 55.034 54.000 -0.210 0.000 0.881 48 D CB 0.453 41.125 40.800 -0.213 0.000 1.191 48 D HN 0.519 nan 8.370 nan 0.000 0.445 49 Y N 2.006 122.220 120.300 -0.143 0.000 2.442 49 Y HA 0.262 4.811 4.550 -0.002 0.000 0.330 49 Y C -2.347 173.518 175.900 -0.058 0.000 1.100 49 Y CA -1.974 56.079 58.100 -0.078 0.000 1.034 49 Y CB 2.004 40.452 38.460 -0.019 0.000 1.285 49 Y HN 0.245 nan 8.280 nan 0.000 0.440 50 P HA 0.135 nan 4.420 nan 0.000 0.238 50 P C -1.037 176.267 177.300 0.007 0.000 1.729 50 P CA 0.552 63.540 63.100 -0.187 0.000 1.055 50 P CB 0.263 31.793 31.700 -0.283 0.000 1.980 51 V N 1.693 121.698 119.914 0.152 0.000 2.932 51 V HA 0.392 4.511 4.120 -0.002 0.000 0.307 51 V C -0.883 175.251 176.094 0.067 0.000 1.147 51 V CA -1.051 61.343 62.300 0.157 0.000 0.951 51 V CB 3.054 35.039 31.823 0.269 0.000 1.031 51 V HN 0.279 nan 8.190 nan 0.000 0.426 52 K N 4.371 124.790 120.400 0.031 0.000 2.185 52 K HA 0.672 4.992 4.320 -0.002 0.000 0.269 52 K C 0.599 177.197 176.600 -0.004 0.000 0.987 52 K CA 0.438 56.728 56.287 0.006 0.000 0.865 52 K CB 1.306 33.804 32.500 -0.003 0.000 1.090 52 K HN 1.718 nan 8.250 nan 0.000 0.450 53 G N 1.472 110.265 108.800 -0.012 0.000 2.141 53 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.231 53 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.231 53 G C -0.628 174.250 174.900 -0.037 0.000 0.984 53 G CA 0.019 45.106 45.100 -0.022 0.000 0.660 53 G HN 0.540 nan 8.290 nan 0.000 0.525 54 V N 0.062 119.953 119.914 -0.037 0.000 2.851 54 V HA 0.546 4.665 4.120 -0.002 0.000 0.307 54 V C -0.273 175.775 176.094 -0.076 0.000 1.129 54 V CA -1.148 61.113 62.300 -0.064 0.000 0.932 54 V CB 2.098 33.878 31.823 -0.071 0.000 1.024 54 V HN 0.260 nan 8.190 nan 0.000 0.426 55 K N 2.835 123.173 120.400 -0.103 0.000 2.206 55 K HA 0.785 5.104 4.320 -0.002 0.000 0.264 55 K C -1.169 175.260 176.600 -0.285 0.000 0.967 55 K CA -0.593 55.581 56.287 -0.188 0.000 0.844 55 K CB 2.307 34.725 32.500 -0.137 0.000 1.099 55 K HN 0.445 nan 8.250 nan 0.000 0.441 56 V N 3.795 123.501 119.914 -0.348 0.000 2.581 56 V HA 0.474 4.594 4.120 -0.002 0.000 0.303 56 V C -0.989 174.914 176.094 -0.318 0.000 1.041 56 V CA -0.795 61.380 62.300 -0.208 0.000 0.907 56 V CB 0.825 32.619 31.823 -0.048 0.000 0.994 56 V HN 0.613 nan 8.190 nan 0.000 0.442 57 Y N 1.735 122.179 120.300 0.240 0.000 2.609 57 Y HA 0.745 5.294 4.550 -0.001 0.000 0.342 57 Y C -0.105 176.008 175.900 0.356 0.000 1.058 57 Y CA -1.185 57.093 58.100 0.298 0.000 1.055 57 Y CB 1.650 40.265 38.460 0.258 0.000 1.292 57 Y HN 0.501 nan 8.280 nan 0.000 0.476 58 R N 1.903 122.661 120.500 0.429 0.000 2.255 58 R HA 0.600 4.939 4.340 -0.002 0.000 0.326 58 R C -1.955 174.464 176.300 0.198 0.000 0.986 58 R CA -0.578 55.635 56.100 0.188 0.000 0.847 58 R CB 0.522 30.872 30.300 0.084 0.000 1.111 58 R HN 0.673 nan 8.270 nan 0.000 0.452 59 L N 3.744 125.077 121.223 0.184 0.000 2.325 59 L HA 0.743 5.082 4.340 -0.002 0.000 0.278 59 L C -0.814 176.104 176.870 0.079 0.000 1.023 59 L CA 0.148 55.068 54.840 0.132 0.000 0.811 59 L CB 2.068 44.166 42.059 0.064 0.000 1.249 59 L HN 0.908 nan 8.230 nan 0.000 0.431 60 T N 1.412 115.997 114.554 0.052 0.000 2.896 60 T HA 0.805 5.154 4.350 -0.002 0.000 0.297 60 T C -1.019 173.716 174.700 0.057 0.000 1.108 60 T CA -0.464 61.617 62.100 -0.032 0.000 1.004 60 T CB 1.566 70.414 68.868 -0.033 0.000 1.159 60 T HN 0.820 nan 8.240 nan 0.000 0.499 61 Y N -1.230 119.063 120.300 -0.012 0.000 2.641 61 Y HA 0.664 5.213 4.550 -0.002 0.000 0.333 61 Y C -1.208 174.691 175.900 -0.002 0.000 1.174 61 Y CA -1.498 56.586 58.100 -0.027 0.000 1.057 61 Y CB 0.898 39.310 38.460 -0.080 0.000 1.322 61 Y HN 0.546 nan 8.280 nan 0.000 0.457 62 Q N 1.958 121.888 119.800 0.217 0.000 2.259 62 Q HA 0.613 4.952 4.340 -0.002 0.000 0.249 62 Q C -0.605 175.514 176.000 0.199 0.000 0.914 62 Q CA -0.222 55.661 55.803 0.133 0.000 0.904 62 Q CB 1.964 30.759 28.738 0.096 0.000 1.213 62 Q HN 0.849 nan 8.270 nan 0.000 0.428 63 S N 1.018 116.791 115.700 0.122 0.000 2.911 63 S HA 0.529 4.998 4.470 -0.002 0.000 0.319 63 S C -0.989 173.650 174.600 0.066 0.000 1.154 63 S CA -0.710 57.582 58.200 0.153 0.000 0.857 63 S CB 0.381 63.732 63.200 0.251 0.000 1.279 63 S HN 0.467 nan 8.310 nan 0.000 0.593 64 F N 2.263 122.199 119.950 -0.023 0.000 2.594 64 F HA 0.333 4.859 4.527 -0.002 0.000 0.384 64 F C 1.546 177.307 175.800 -0.065 0.000 1.060 64 F CA 1.784 59.750 58.000 -0.057 0.000 1.278 64 F CB -0.199 38.796 39.000 -0.008 0.000 0.977 64 F HN 0.939 nan 8.300 nan 0.000 0.576 65 G N 5.245 113.524 108.800 -0.869 0.000 2.168 65 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.257 65 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.257 65 G C 0.290 175.095 174.900 -0.158 0.000 0.997 65 G CA 0.321 45.076 45.100 -0.574 0.000 0.708 65 G HN 1.483 nan 8.290 nan 0.000 0.520 66 H N -1.476 117.512 119.070 -0.136 0.000 2.839 66 H HA -0.166 4.389 4.556 -0.002 0.000 0.298 66 H C 0.611 175.914 175.328 -0.041 0.000 1.224 66 H CA 1.158 57.169 56.048 -0.062 0.000 1.144 66 H CB -1.880 27.843 29.762 -0.065 0.000 1.372 66 H HN 0.590 nan 8.280 nan 0.000 0.408 67 S N 0.702 116.413 115.700 0.020 0.000 2.537 67 S HA 0.244 4.713 4.470 -0.002 0.000 0.275 67 S C 0.815 175.411 174.600 -0.007 0.000 1.272 67 S CA -0.748 57.462 58.200 0.016 0.000 1.050 67 S CB 2.252 65.463 63.200 0.018 0.000 0.961 67 S HN 0.304 nan 8.310 nan 0.000 0.496 68 K N 3.959 124.343 120.400 -0.027 0.000 2.273 68 K HA 0.232 4.551 4.320 -0.002 0.000 0.287 68 K C -0.686 175.825 176.600 -0.149 0.000 1.089 68 K CA -0.408 55.834 56.287 -0.075 0.000 0.909 68 K CB 0.076 32.550 32.500 -0.043 0.000 1.123 68 K HN 0.399 nan 8.250 nan 0.000 0.473 69 I N 3.546 123.925 120.570 -0.319 0.000 2.440 69 I HA 0.287 4.456 4.170 -0.002 0.000 0.294 69 I C 0.427 176.296 176.117 -0.413 0.000 0.995 69 I CA -0.281 60.777 61.300 -0.403 0.000 1.306 69 I CB 1.316 38.954 38.000 -0.604 0.000 1.407 69 I HN 0.728 nan 8.210 nan 0.000 0.501 70 E N 2.283 122.371 120.200 -0.187 0.000 2.423 70 E HA 0.844 5.193 4.350 -0.002 0.000 0.269 70 E C -0.571 176.045 176.600 0.027 0.000 0.948 70 E CA -1.074 55.276 56.400 -0.083 0.000 0.802 70 E CB 2.985 32.611 29.700 -0.123 0.000 1.339 70 E HN 0.816 nan 8.360 nan 0.000 0.445 71 G N 0.126 108.949 108.800 0.037 0.000 2.340 71 G HA2 0.284 4.243 3.960 -0.002 0.000 0.298 71 G HA3 0.284 4.243 3.960 -0.002 0.000 0.298 71 G C -1.771 173.145 174.900 0.027 0.000 1.498 71 G CA -1.034 44.044 45.100 -0.038 0.000 0.847 71 G HN 0.273 nan 8.290 nan 0.000 0.594 72 F N 0.337 120.360 119.950 0.122 0.000 2.384 72 F HA 0.577 5.103 4.527 -0.001 0.000 0.338 72 F C -0.001 176.032 175.800 0.388 0.000 1.103 72 F CA -0.306 57.785 58.000 0.151 0.000 1.157 72 F CB 1.544 40.521 39.000 -0.039 0.000 1.167 72 F HN 0.481 nan 8.300 nan 0.000 0.529 73 Y N 3.038 123.630 120.300 0.486 0.000 2.326 73 Y HA 0.685 5.235 4.550 -0.001 0.000 0.329 73 Y C -1.019 175.092 175.900 0.352 0.000 0.973 73 Y CA -1.518 56.844 58.100 0.437 0.000 1.162 73 Y CB 0.877 39.574 38.460 0.395 0.000 1.147 73 Y HN 0.617 nan 8.280 nan 0.000 0.456 74 A N 5.706 128.524 122.820 -0.003 0.000 2.318 74 A HA 0.830 5.149 4.320 -0.002 0.000 0.324 74 A C -1.616 175.785 177.584 -0.305 0.000 1.170 74 A CA -0.611 51.344 52.037 -0.137 0.000 0.810 74 A CB 0.905 19.871 19.000 -0.058 0.000 1.198 74 A HN 0.549 nan 8.150 nan 0.000 0.484 75 V N 3.245 122.991 119.914 -0.281 0.000 2.656 75 V HA 0.395 4.514 4.120 -0.002 0.000 0.307 75 V C -2.617 173.337 176.094 -0.234 0.000 1.051 75 V CA -2.040 60.085 62.300 -0.292 0.000 0.893 75 V CB 1.884 33.556 31.823 -0.253 0.000 0.999 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 P HA 0.053 nan 4.420 nan 0.000 0.264 76 P C -0.470 176.717 177.300 -0.188 0.000 1.193 76 P CA 0.087 63.014 63.100 -0.288 0.000 0.763 76 P CB 0.299 31.750 31.700 -0.415 0.000 0.810 77 D N 4.142 124.497 120.400 -0.076 0.000 2.600 77 D HA 0.036 4.675 4.640 -0.002 0.000 0.226 77 D C -0.207 176.110 176.300 0.029 0.000 1.119 77 D CA 0.244 54.237 54.000 -0.010 0.000 1.051 77 D CB -0.412 40.380 40.800 -0.012 0.000 1.106 77 D HN 0.343 nan 8.370 nan 0.000 0.491 78 Q N -0.636 119.218 119.800 0.090 0.000 2.756 78 Q HA 0.271 4.610 4.340 -0.002 0.000 0.295 78 Q C -1.053 175.066 176.000 0.200 0.000 0.903 78 Q CA -1.108 54.769 55.803 0.123 0.000 0.768 78 Q CB -0.009 28.793 28.738 0.108 0.000 1.472 78 Q HN 0.116 nan 8.270 nan 0.000 0.416 79 T N -0.334 114.281 114.554 0.102 0.000 2.902 79 T HA 0.441 4.790 4.350 -0.002 0.000 0.301 79 T C 0.730 175.378 174.700 -0.086 0.000 1.012 79 T CA 0.212 62.330 62.100 0.029 0.000 1.151 79 T CB 0.599 69.469 68.868 0.002 0.000 0.946 79 T HN 0.724 nan 8.240 nan 0.000 0.542 80 G N 3.000 111.619 108.800 -0.303 0.000 2.630 80 G HA2 0.603 4.562 3.960 -0.002 0.000 0.223 80 G HA3 0.603 4.562 3.960 -0.002 0.000 0.223 80 G C -2.252 172.471 174.900 -0.294 0.000 1.434 80 G CA -1.420 43.257 45.100 -0.705 0.000 1.057 80 G HN 0.662 nan 8.290 nan 0.000 0.570 81 P HA 0.271 nan 4.420 nan 0.000 0.272 81 P C -0.736 176.375 177.300 -0.316 0.000 1.223 81 P CA 0.049 62.994 63.100 -0.258 0.000 0.784 81 P CB 0.543 32.195 31.700 -0.081 0.000 0.923 82 H N 1.014 120.122 119.070 0.063 0.000 2.529 82 H HA 0.341 4.896 4.556 -0.002 0.000 0.348 82 H C -2.231 173.153 175.328 0.093 0.000 1.152 82 H CA -2.110 53.975 56.048 0.062 0.000 1.202 82 H CB 1.108 30.913 29.762 0.071 0.000 1.562 82 H HN 0.328 nan 8.280 nan 0.000 0.515 83 P HA 0.298 nan 4.420 nan 0.000 0.274 83 P C -0.845 176.642 177.300 0.312 0.000 1.237 83 P CA -0.348 62.892 63.100 0.233 0.000 0.793 83 P CB 1.191 33.036 31.700 0.241 0.000 0.977 84 A N 2.141 125.118 122.820 0.263 0.000 2.479 84 A HA 0.818 5.137 4.320 -0.002 0.000 0.296 84 A C -1.188 176.465 177.584 0.114 0.000 1.121 84 A CA -0.817 51.364 52.037 0.239 0.000 0.743 84 A CB 1.201 20.328 19.000 0.211 0.000 1.323 84 A HN 0.480 nan 8.150 nan 0.000 0.415 85 L N 0.680 121.936 121.223 0.055 0.000 2.431 85 L HA 0.569 4.908 4.340 -0.002 0.000 0.266 85 L C -1.222 175.582 176.870 -0.110 0.000 0.978 85 L CA -0.943 53.810 54.840 -0.145 0.000 0.822 85 L CB 2.366 44.173 42.059 -0.420 0.000 1.310 85 L HN 0.426 nan 8.230 nan 0.000 0.409 86 V N 2.866 122.658 119.914 -0.204 0.000 2.334 86 V HA 0.434 4.553 4.120 -0.002 0.000 0.281 86 V C -0.052 175.672 176.094 -0.617 0.000 1.016 86 V CA -0.546 61.566 62.300 -0.313 0.000 0.832 86 V CB 1.471 33.126 31.823 -0.280 0.000 0.999 86 V HN 0.682 nan 8.190 nan 0.000 0.439 87 R N 4.520 124.661 120.500 -0.598 0.000 2.346 87 R HA 0.605 4.944 4.340 -0.002 0.000 0.311 87 R C -1.542 174.409 176.300 -0.581 0.000 0.983 87 R CA -0.402 55.395 56.100 -0.504 0.000 0.880 87 R CB 0.902 31.032 30.300 -0.284 0.000 1.100 87 R HN 0.508 nan 8.270 nan 0.000 0.453 88 F N 3.834 123.738 119.950 -0.075 0.000 2.458 88 F HA 0.274 4.800 4.527 -0.001 0.000 0.336 88 F C 0.458 176.253 175.800 -0.008 0.000 1.114 88 F CA -0.899 57.049 58.000 -0.086 0.000 0.987 88 F CB 1.259 40.207 39.000 -0.086 0.000 1.130 88 F HN 0.684 nan 8.300 nan 0.000 0.458 89 H N 0.503 119.692 119.070 0.198 0.000 2.508 89 H HA 0.688 5.243 4.556 -0.002 0.000 0.358 89 H C 0.320 175.760 175.328 0.187 0.000 1.212 89 H CA -0.944 55.199 56.048 0.160 0.000 1.356 89 H CB 0.354 30.180 29.762 0.106 0.000 1.525 89 H HN 0.696 nan 8.280 nan 0.000 0.578 90 G N -0.555 108.507 108.800 0.437 0.000 2.572 90 G HA2 0.109 4.068 3.960 -0.002 0.000 0.261 90 G HA3 0.109 4.068 3.960 -0.002 0.000 0.261 90 G C -1.066 174.096 174.900 0.437 0.000 1.197 90 G CA -0.760 44.570 45.100 0.383 0.000 0.870 90 G HN 0.751 nan 8.290 nan 0.000 0.548 91 Y N 0.899 121.328 120.300 0.215 0.000 2.770 91 Y HA -0.066 4.483 4.550 -0.002 0.000 0.342 91 Y C 1.392 177.400 175.900 0.181 0.000 1.221 91 Y CA 1.076 59.285 58.100 0.180 0.000 1.560 91 Y CB -0.006 38.510 38.460 0.092 0.000 1.213 91 Y HN 0.841 nan 8.280 nan 0.000 0.525 92 N N 2.760 121.325 118.700 -0.226 0.000 2.693 92 N HA -0.269 4.470 4.740 -0.002 0.000 0.249 92 N C -0.429 175.070 175.510 -0.019 0.000 1.119 92 N CA 1.193 54.166 53.050 -0.127 0.000 0.717 92 N CB -1.113 37.370 38.487 -0.006 0.000 1.071 92 N HN 0.705 nan 8.380 nan 0.000 0.555 93 A N -1.161 121.688 122.820 0.048 0.000 2.630 93 A HA 0.438 4.758 4.320 -0.002 0.000 0.290 93 A C 0.466 178.092 177.584 0.069 0.000 1.267 93 A CA 0.301 52.422 52.037 0.140 0.000 0.950 93 A CB 0.313 19.470 19.000 0.262 0.000 1.144 93 A HN 0.355 nan 8.150 nan 0.000 0.527 94 S N 0.215 115.759 115.700 -0.259 0.000 2.422 94 S HA 0.633 5.102 4.470 -0.002 0.000 0.308 94 S C -1.364 173.103 174.600 -0.221 0.000 1.097 94 S CA -0.248 57.762 58.200 -0.316 0.000 1.099 94 S CB 0.053 62.727 63.200 -0.876 0.000 0.976 94 S HN 0.298 nan 8.310 nan 0.000 0.471 95 Y N 2.857 123.122 120.300 -0.058 0.000 2.334 95 Y HA 0.296 4.845 4.550 -0.002 0.000 0.336 95 Y C 0.453 176.366 175.900 0.023 0.000 0.960 95 Y CA -0.943 57.157 58.100 0.001 0.000 1.164 95 Y CB 1.037 39.519 38.460 0.037 0.000 1.155 95 Y HN 0.675 nan 8.280 nan 0.000 0.478 96 D N 2.634 123.118 120.400 0.139 0.000 2.708 96 D HA -0.191 4.448 4.640 -0.002 0.000 0.236 96 D C 1.369 177.785 176.300 0.192 0.000 1.146 96 D CA 1.759 55.851 54.000 0.153 0.000 0.662 96 D CB -1.106 39.783 40.800 0.149 0.000 1.059 96 D HN 1.092 nan 8.370 nan 0.000 0.428 97 G N -1.079 107.804 108.800 0.139 0.000 2.180 97 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.263 97 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.263 97 G C 1.165 176.170 174.900 0.175 0.000 0.989 97 G CA 1.011 46.217 45.100 0.177 0.000 0.692 97 G HN 1.654 nan 8.290 nan 0.000 0.526 98 G N -0.618 108.247 108.800 0.107 0.000 2.283 98 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.280 98 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.280 98 G C 1.180 176.086 174.900 0.010 0.000 1.029 98 G CA 0.928 46.078 45.100 0.084 0.000 0.840 98 G HN 1.572 nan 8.290 nan 0.000 0.505 99 I N -0.608 119.880 120.570 -0.137 0.000 2.248 99 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 99 I C 2.541 178.446 176.117 -0.353 0.000 1.107 99 I CA 1.979 63.050 61.300 -0.382 0.000 1.373 99 I CB -0.072 37.450 38.000 -0.798 0.000 1.055 99 I HN 0.453 nan 8.210 nan 0.000 0.418 100 H N 0.558 119.614 119.070 -0.024 0.000 2.387 100 H HA -0.145 4.410 4.556 -0.002 0.000 0.299 100 H C 1.737 177.041 175.328 -0.040 0.000 1.090 100 H CA 1.629 57.676 56.048 -0.002 0.000 1.332 100 H CB -0.501 29.304 29.762 0.072 0.000 1.386 100 H HN 0.491 nan 8.280 nan 0.000 0.516 101 D N 0.583 121.037 120.400 0.090 0.000 2.149 101 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 101 D C 2.265 178.649 176.300 0.140 0.000 0.972 101 D CA 0.320 54.365 54.000 0.075 0.000 0.835 101 D CB 0.237 41.112 40.800 0.124 0.000 0.966 101 D HN 0.231 nan 8.370 nan 0.000 0.476 102 I N 1.138 121.779 120.570 0.119 0.000 2.179 102 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 102 I C 2.649 178.820 176.117 0.089 0.000 1.088 102 I CA 0.685 62.080 61.300 0.158 0.000 1.357 102 I CB -1.179 36.875 38.000 0.090 0.000 1.051 102 I HN -0.103 nan 8.210 nan 0.000 0.409 103 V N 1.666 121.522 119.914 -0.096 0.000 2.343 103 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 103 V C 2.318 178.398 176.094 -0.023 0.000 1.051 103 V CA 1.722 63.921 62.300 -0.167 0.000 1.036 103 V CB -0.788 30.746 31.823 -0.481 0.000 0.654 103 V HN 0.418 nan 8.190 nan 0.000 0.451 104 N N -0.986 117.714 118.700 -0.001 0.000 2.166 104 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 104 N C 1.561 177.160 175.510 0.149 0.000 1.019 104 N CA 1.570 54.633 53.050 0.022 0.000 0.856 104 N CB -0.410 38.033 38.487 -0.073 0.000 0.993 104 N HN 0.628 nan 8.380 nan 0.000 0.426 105 W N 1.533 122.924 121.300 0.150 0.000 2.363 105 W HA -0.054 4.605 4.660 -0.001 0.000 0.296 105 W C 2.466 179.142 176.519 0.263 0.000 1.212 105 W CA 1.174 58.637 57.345 0.197 0.000 1.260 105 W CB -0.211 29.302 29.460 0.088 0.000 1.131 105 W HN 0.055 nan 8.180 nan 0.000 0.530 106 A N -0.156 122.872 122.820 0.346 0.000 1.933 106 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 106 A C 1.871 179.516 177.584 0.103 0.000 1.175 106 A CA 1.219 53.361 52.037 0.176 0.000 0.628 106 A CB -0.946 18.075 19.000 0.035 0.000 0.814 106 A HN 0.307 nan 8.150 nan 0.000 0.444 107 L N -1.191 120.085 121.223 0.089 0.000 2.275 107 L HA -0.145 4.194 4.340 -0.002 0.000 0.215 107 L C 2.086 178.927 176.870 -0.048 0.000 1.119 107 L CA 0.824 55.658 54.840 -0.010 0.000 0.790 107 L CB -0.520 41.508 42.059 -0.053 0.000 0.919 107 L HN 0.501 nan 8.230 nan 0.000 0.443 108 H N -0.416 118.699 119.070 0.076 0.000 2.547 108 H HA 0.062 4.617 4.556 -0.001 0.000 0.266 108 H C 1.525 176.810 175.328 -0.072 0.000 0.988 108 H CA 0.873 56.979 56.048 0.096 0.000 1.147 108 H CB 0.589 30.539 29.762 0.313 0.000 1.365 108 H HN 0.474 nan 8.280 nan 0.000 0.589 109 G N 0.212 108.994 108.800 -0.030 0.000 2.163 109 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.213 109 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.213 109 G C -0.661 174.037 174.900 -0.337 0.000 0.991 109 G CA -0.461 44.499 45.100 -0.234 0.000 0.653 109 G HN 0.281 nan 8.290 nan 0.000 0.518 110 Y N 0.719 121.112 120.300 0.155 0.000 2.352 110 Y HA 0.682 5.232 4.550 -0.001 0.000 0.339 110 Y C 0.662 176.612 175.900 0.083 0.000 0.992 110 Y CA -0.578 57.603 58.100 0.135 0.000 1.100 110 Y CB 1.872 40.429 38.460 0.160 0.000 1.192 110 Y HN 0.425 nan 8.280 nan 0.000 0.458 111 A N 2.908 125.869 122.820 0.235 0.000 2.438 111 A HA 0.488 4.807 4.320 -0.002 0.000 0.280 111 A C -0.151 177.619 177.584 0.309 0.000 1.160 111 A CA -0.121 52.025 52.037 0.181 0.000 0.821 111 A CB -0.517 18.671 19.000 0.313 0.000 1.101 111 A HN 0.707 nan 8.150 nan 0.000 0.515 112 T N 2.787 117.497 114.554 0.260 0.000 2.807 112 T HA 0.539 4.889 4.350 -0.002 0.000 0.279 112 T C -0.979 174.016 174.700 0.491 0.000 0.993 112 T CA -0.122 62.157 62.100 0.298 0.000 0.970 112 T CB 0.848 69.843 68.868 0.211 0.000 0.950 112 T HN 0.493 nan 8.240 nan 0.000 0.441 113 F N 2.214 122.303 119.950 0.231 0.000 2.477 113 F HA 0.659 5.185 4.527 -0.002 0.000 0.335 113 F C 0.121 175.943 175.800 0.036 0.000 1.130 113 F CA -1.208 56.921 58.000 0.215 0.000 0.948 113 F CB 1.251 40.332 39.000 0.134 0.000 1.154 113 F HN 0.633 nan 8.300 nan 0.000 0.439 114 G N 7.638 116.153 108.800 -0.475 0.000 2.741 114 G HA2 0.300 4.259 3.960 -0.002 0.000 0.336 114 G HA3 0.300 4.259 3.960 -0.002 0.000 0.336 114 G C -0.344 174.042 174.900 -0.856 0.000 1.022 114 G CA -0.706 44.086 45.100 -0.514 0.000 1.193 114 G HN 0.786 nan 8.290 nan 0.000 0.455 115 M N 2.987 121.897 119.600 -1.149 0.000 2.252 115 M HA 0.213 4.692 4.480 -0.002 0.000 0.348 115 M C -0.461 175.738 176.300 -0.169 0.000 1.334 115 M CA 0.150 55.025 55.300 -0.709 0.000 1.071 115 M CB 0.332 32.825 32.600 -0.177 0.000 1.763 115 M HN 0.192 nan 8.290 nan 0.000 0.452 116 L N 6.067 127.254 121.223 -0.060 0.000 2.276 116 L HA 0.342 4.681 4.340 -0.002 0.000 0.286 116 L C -0.435 176.474 176.870 0.066 0.000 1.061 116 L CA -0.979 53.922 54.840 0.102 0.000 0.807 116 L CB 1.164 43.236 42.059 0.022 0.000 1.177 116 L HN 0.430 nan 8.230 nan 0.000 0.429 117 V N 4.270 124.229 119.914 0.075 0.000 2.521 117 V HA 0.093 4.212 4.120 -0.002 0.000 0.286 117 V C 0.798 176.840 176.094 -0.087 0.000 1.034 117 V CA -0.527 61.726 62.300 -0.078 0.000 1.045 117 V CB 0.395 32.084 31.823 -0.223 0.000 0.974 117 V HN 0.724 nan 8.190 nan 0.000 0.480 118 R N 4.217 124.654 120.500 -0.106 0.000 2.870 118 R HA -0.080 4.259 4.340 -0.002 0.000 0.283 118 R C 1.519 177.788 176.300 -0.052 0.000 0.805 118 R CA 0.970 57.031 56.100 -0.065 0.000 1.110 118 R CB -0.624 29.625 30.300 -0.085 0.000 0.900 118 R HN 1.221 nan 8.270 nan 0.000 0.406 119 G N 1.951 110.755 108.800 0.007 0.000 2.220 119 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.269 119 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.269 119 G C 0.697 175.606 174.900 0.014 0.000 0.977 119 G CA 0.927 46.084 45.100 0.096 0.000 0.634 119 G HN 0.657 nan 8.290 nan 0.000 0.539 120 Q N -0.908 118.733 119.800 -0.266 0.000 1.957 120 Q HA 0.358 4.697 4.340 -0.002 0.000 0.251 120 Q C 2.754 178.662 176.000 -0.153 0.000 0.973 120 Q CA 0.554 56.135 55.803 -0.372 0.000 0.862 120 Q CB -0.338 28.069 28.738 -0.551 0.000 0.962 120 Q HN 0.410 nan 8.270 nan 0.000 0.473 121 G N -0.483 108.239 108.800 -0.131 0.000 2.712 121 G HA2 0.332 4.291 3.960 -0.002 0.000 0.212 121 G HA3 0.332 4.291 3.960 -0.002 0.000 0.212 121 G C 0.340 175.188 174.900 -0.087 0.000 1.142 121 G CA 0.672 45.653 45.100 -0.199 0.000 0.789 121 G HN 0.508 nan 8.290 nan 0.000 0.535 122 G N -1.976 106.800 108.800 -0.039 0.000 2.333 122 G HA2 0.500 4.459 3.960 -0.002 0.000 0.288 122 G HA3 0.500 4.459 3.960 -0.002 0.000 0.288 122 G C -0.591 174.290 174.900 -0.033 0.000 1.286 122 G CA 0.206 45.281 45.100 -0.043 0.000 0.865 122 G HN 1.056 nan 8.290 nan 0.000 0.506 123 S N -1.315 114.356 115.700 -0.049 0.000 3.294 123 S HA -0.086 4.383 4.470 -0.002 0.000 0.853 123 S C -0.113 174.472 174.600 -0.025 0.000 1.111 123 S CA 0.776 58.944 58.200 -0.053 0.000 1.104 123 S CB -0.292 62.873 63.200 -0.057 0.000 0.765 123 S HN 1.229 nan 8.310 nan 0.000 0.265 124 E N 0.756 120.941 120.200 -0.025 0.000 2.313 124 E HA 0.421 4.770 4.350 -0.002 0.000 0.272 124 E C -0.955 175.654 176.600 0.016 0.000 1.038 124 E CA -0.561 55.840 56.400 0.002 0.000 0.863 124 E CB 0.886 30.585 29.700 -0.002 0.000 1.060 124 E HN 0.481 nan 8.360 nan 0.000 0.402 125 D N 2.855 123.282 120.400 0.044 0.000 2.440 125 D HA 0.088 4.727 4.640 -0.002 0.000 0.252 125 D C 0.435 176.770 176.300 0.058 0.000 1.180 125 D CA -0.437 53.600 54.000 0.061 0.000 0.894 125 D CB 1.319 42.189 40.800 0.117 0.000 1.111 125 D HN 0.484 nan 8.370 nan 0.000 0.544 126 T N -0.348 114.229 114.554 0.038 0.000 3.113 126 T HA 0.022 4.371 4.350 -0.002 0.000 0.256 126 T C 0.968 175.684 174.700 0.027 0.000 1.131 126 T CA -0.078 62.036 62.100 0.024 0.000 1.074 126 T CB -0.298 68.572 68.868 0.003 0.000 0.944 126 T HN 0.297 nan 8.240 nan 0.000 0.516 127 S N 1.661 117.392 115.700 0.050 0.000 2.533 127 S HA 0.398 4.867 4.470 -0.002 0.000 0.282 127 S C 0.250 174.891 174.600 0.067 0.000 1.304 127 S CA -0.910 57.330 58.200 0.066 0.000 1.063 127 S CB 0.516 63.783 63.200 0.112 0.000 0.881 127 S HN 0.216 nan 8.310 nan 0.000 0.493 128 V N 3.417 123.364 119.914 0.056 0.000 3.051 128 V HA 0.201 4.320 4.120 -0.002 0.000 0.306 128 V C 0.901 177.035 176.094 0.067 0.000 1.083 128 V CA -0.371 61.962 62.300 0.055 0.000 1.104 128 V CB 1.215 33.063 31.823 0.043 0.000 1.027 128 V HN 1.020 nan 8.190 nan 0.000 0.483 129 T N 5.440 120.037 114.554 0.072 0.000 2.811 129 T HA 0.248 4.597 4.350 -0.002 0.000 0.309 129 T C -1.479 173.275 174.700 0.090 0.000 1.005 129 T CA -0.643 61.514 62.100 0.095 0.000 0.955 129 T CB 1.151 70.097 68.868 0.131 0.000 0.970 129 T HN 0.619 nan 8.240 nan 0.000 0.496 130 P HA 0.058 nan 4.420 nan 0.000 0.216 130 P C 0.873 178.222 177.300 0.083 0.000 1.153 130 P CA 0.842 63.988 63.100 0.077 0.000 0.858 130 P CB 0.236 31.982 31.700 0.076 0.000 0.789 131 G N -2.776 106.094 108.800 0.116 0.000 2.570 131 G HA2 0.492 4.452 3.960 -0.002 0.000 0.310 131 G HA3 0.492 4.452 3.960 -0.002 0.000 0.310 131 G C -0.761 174.219 174.900 0.135 0.000 1.266 131 G CA -0.211 44.952 45.100 0.105 0.000 0.825 131 G HN 0.190 nan 8.290 nan 0.000 0.483 132 G N -0.975 107.878 108.800 0.087 0.000 2.491 132 G HA2 0.577 4.536 3.960 -0.002 0.000 0.242 132 G HA3 0.577 4.536 3.960 -0.002 0.000 0.242 132 G C -0.186 174.835 174.900 0.202 0.000 1.266 132 G CA 0.827 45.946 45.100 0.032 0.000 0.844 132 G HN 1.465 nan 8.290 nan 0.000 0.571 133 H N -1.655 117.503 119.070 0.147 0.000 2.948 133 H HA 0.720 5.275 4.556 -0.002 0.000 0.315 133 H C -0.122 175.295 175.328 0.148 0.000 1.360 133 H CA -0.538 55.666 56.048 0.259 0.000 1.125 133 H CB 0.704 30.515 29.762 0.081 0.000 1.844 133 H HN 0.746 nan 8.280 nan 0.000 0.529 134 A N 1.054 124.092 122.820 0.363 0.000 2.332 134 A HA 0.354 4.673 4.320 -0.002 0.000 0.258 134 A C 0.139 177.808 177.584 0.142 0.000 1.087 134 A CA -0.797 51.340 52.037 0.168 0.000 0.802 134 A CB 0.098 19.191 19.000 0.154 0.000 1.042 134 A HN 0.812 nan 8.150 nan 0.000 0.489 135 L N 1.498 122.735 121.223 0.023 0.000 2.660 135 L HA 0.344 4.683 4.340 -0.002 0.000 0.272 135 L C 0.827 177.676 176.870 -0.035 0.000 1.194 135 L CA 1.543 56.362 54.840 -0.036 0.000 0.945 135 L CB -0.789 41.243 42.059 -0.045 0.000 1.212 135 L HN 1.297 nan 8.230 nan 0.000 0.490 136 G N 4.593 113.295 108.800 -0.164 0.000 2.353 136 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.615 136 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.615 136 G C -0.341 174.334 174.900 -0.376 0.000 1.280 136 G CA -0.195 44.748 45.100 -0.261 0.000 1.000 136 G HN 0.641 nan 8.290 nan 0.000 0.516 137 W N -0.189 121.041 121.300 -0.117 0.000 2.872 137 W HA 0.140 4.799 4.660 -0.002 0.000 0.266 137 W C 2.415 178.691 176.519 -0.405 0.000 1.276 137 W CA 0.516 57.528 57.345 -0.555 0.000 1.471 137 W CB -0.297 28.510 29.460 -1.088 0.000 1.071 137 W HN 0.364 nan 8.180 nan 0.000 0.619 138 M N 0.406 120.112 119.600 0.177 0.000 2.195 138 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 138 M C 1.672 178.035 176.300 0.105 0.000 1.066 138 M CA 2.041 57.465 55.300 0.207 0.000 1.089 138 M CB -2.030 30.682 32.600 0.186 0.000 1.377 138 M HN -0.033 nan 8.290 nan 0.000 0.411 139 T N -3.606 110.895 114.554 -0.088 0.000 3.182 139 T HA 0.188 4.537 4.350 -0.002 0.000 0.277 139 T C 0.435 174.945 174.700 -0.317 0.000 1.013 139 T CA -0.471 61.484 62.100 -0.241 0.000 0.900 139 T CB 0.276 68.867 68.868 -0.462 0.000 1.098 139 T HN 0.208 nan 8.240 nan 0.000 0.543 140 K N 1.655 121.790 120.400 -0.441 0.000 2.383 140 K HA 0.390 4.709 4.320 -0.002 0.000 0.286 140 K C 1.228 177.739 176.600 -0.148 0.000 1.051 140 K CA 0.771 56.716 56.287 -0.570 0.000 0.974 140 K CB -0.373 31.773 32.500 -0.589 0.000 0.968 140 K HN 0.436 nan 8.250 nan 0.000 0.475 141 G N 4.592 113.361 108.800 -0.052 0.000 2.225 141 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.267 141 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.267 141 G C 0.480 175.438 174.900 0.097 0.000 1.024 141 G CA 0.414 45.544 45.100 0.050 0.000 0.784 141 G HN 0.814 nan 8.290 nan 0.000 0.507 142 I N -0.464 120.112 120.570 0.009 0.000 2.916 142 I HA 0.074 4.243 4.170 -0.002 0.000 0.267 142 I C 2.113 178.140 176.117 -0.150 0.000 1.263 142 I CA 0.623 61.828 61.300 -0.158 0.000 1.471 142 I CB 0.022 37.768 38.000 -0.424 0.000 1.089 142 I HN 0.353 nan 8.210 nan 0.000 0.468 143 L N -0.288 120.913 121.223 -0.037 0.000 2.627 143 L HA 0.093 4.432 4.340 -0.002 0.000 0.233 143 L C 0.514 177.378 176.870 -0.010 0.000 1.144 143 L CA 0.156 54.999 54.840 0.006 0.000 0.892 143 L CB -0.352 41.747 42.059 0.067 0.000 1.039 143 L HN 0.166 nan 8.230 nan 0.000 0.442 144 S N -0.618 115.065 115.700 -0.028 0.000 2.563 144 S HA 0.172 4.641 4.470 -0.002 0.000 0.279 144 S C 0.646 175.211 174.600 -0.058 0.000 1.155 144 S CA -0.866 57.306 58.200 -0.047 0.000 0.928 144 S CB 1.264 64.457 63.200 -0.011 0.000 1.107 144 S HN 0.339 nan 8.310 nan 0.000 0.462 145 K N 2.384 122.661 120.400 -0.205 0.000 2.209 145 K HA -0.076 4.243 4.320 -0.002 0.000 0.204 145 K C 0.446 177.041 176.600 -0.008 0.000 1.048 145 K CA 1.530 57.645 56.287 -0.287 0.000 0.940 145 K CB -0.212 31.493 32.500 -1.326 0.000 0.729 145 K HN 0.488 nan 8.250 nan 0.000 0.451 146 D N 1.346 121.756 120.400 0.017 0.000 2.224 146 D HA -0.082 4.557 4.640 -0.002 0.000 0.205 146 D C 1.747 178.154 176.300 0.178 0.000 0.965 146 D CA 1.837 55.940 54.000 0.172 0.000 0.852 146 D CB 0.206 41.080 40.800 0.124 0.000 0.947 146 D HN 0.565 nan 8.370 nan 0.000 0.494 147 T N -2.712 111.920 114.554 0.129 0.000 3.040 147 T HA -0.027 4.322 4.350 -0.002 0.000 0.250 147 T C 0.802 175.571 174.700 0.116 0.000 1.058 147 T CA -0.528 61.646 62.100 0.124 0.000 0.988 147 T CB -0.329 68.593 68.868 0.090 0.000 0.993 147 T HN -0.104 nan 8.240 nan 0.000 0.519 148 Y N 2.403 122.663 120.300 -0.067 0.000 2.712 148 Y HA 0.130 4.679 4.550 -0.001 0.000 0.333 148 Y C 1.390 177.173 175.900 -0.195 0.000 1.225 148 Y CA -1.788 56.190 58.100 -0.204 0.000 1.499 148 Y CB 0.127 38.307 38.460 -0.467 0.000 1.288 148 Y HN 0.219 nan 8.280 nan 0.000 0.575 149 Y N 5.039 124.776 120.300 -0.938 0.000 2.069 149 Y HA -0.376 4.173 4.550 -0.002 0.000 0.278 149 Y C 1.403 176.804 175.900 -0.832 0.000 1.175 149 Y CA 2.362 59.967 58.100 -0.825 0.000 1.134 149 Y CB -0.732 37.202 38.460 -0.876 0.000 0.965 149 Y HN 0.741 nan 8.280 nan 0.000 0.498 150 Y N 0.288 119.886 120.300 -1.171 0.000 2.632 150 Y HA -0.049 4.500 4.550 -0.002 0.000 0.301 150 Y C 2.589 178.134 175.900 -0.591 0.000 1.172 150 Y CA 1.064 58.630 58.100 -0.889 0.000 1.328 150 Y CB -0.499 37.489 38.460 -0.788 0.000 1.016 150 Y HN 0.147 nan 8.280 nan 0.000 0.529 151 R N 0.003 120.351 120.500 -0.253 0.000 2.062 151 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 151 R C 2.511 178.734 176.300 -0.128 0.000 1.136 151 R CA 1.480 57.641 56.100 0.101 0.000 0.948 151 R CB -0.748 29.595 30.300 0.072 0.000 0.845 151 R HN 0.414 nan 8.270 nan 0.000 0.430 152 G N 0.099 108.770 108.800 -0.216 0.000 2.418 152 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 152 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 152 G C 1.438 176.308 174.900 -0.049 0.000 1.158 152 G CA 0.842 45.891 45.100 -0.086 0.000 0.771 152 G HN 0.226 nan 8.290 nan 0.000 0.545 153 V N 0.138 119.946 119.914 -0.177 0.000 2.287 153 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 153 V C 2.501 178.712 176.094 0.195 0.000 1.053 153 V CA 1.521 63.784 62.300 -0.061 0.000 1.027 153 V CB -0.702 31.030 31.823 -0.150 0.000 0.646 153 V HN 0.376 nan 8.190 nan 0.000 0.447 154 Y N -0.004 120.334 120.300 0.063 0.000 2.165 154 Y HA -0.147 4.402 4.550 -0.002 0.000 0.286 154 Y C 2.320 178.237 175.900 0.028 0.000 1.155 154 Y CA 0.849 58.979 58.100 0.051 0.000 1.164 154 Y CB -0.928 37.642 38.460 0.185 0.000 0.978 154 Y HN 0.186 nan 8.280 nan 0.000 0.513 155 L N -0.591 120.765 121.223 0.222 0.000 2.093 155 L HA -0.195 4.145 4.340 -0.002 0.000 0.208 155 L C 1.957 178.917 176.870 0.150 0.000 1.085 155 L CA 1.213 56.131 54.840 0.131 0.000 0.755 155 L CB -0.513 41.564 42.059 0.029 0.000 0.904 155 L HN 0.079 nan 8.230 nan 0.000 0.435 156 D N 0.504 121.012 120.400 0.180 0.000 2.144 156 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 156 D C 2.246 178.726 176.300 0.300 0.000 0.984 156 D CA 1.490 55.647 54.000 0.263 0.000 0.834 156 D CB -0.013 40.917 40.800 0.217 0.000 0.955 156 D HN 0.307 nan 8.370 nan 0.000 0.465 157 A N 0.582 123.532 122.820 0.217 0.000 1.902 157 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 157 A C 2.534 180.234 177.584 0.193 0.000 1.181 157 A CA 1.234 53.423 52.037 0.253 0.000 0.623 157 A CB -0.719 18.204 19.000 -0.130 0.000 0.818 157 A HN 0.148 nan 8.150 nan 0.000 0.443 158 V N 0.151 120.114 119.914 0.082 0.000 2.295 158 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 158 V C 2.672 178.755 176.094 -0.018 0.000 1.049 158 V CA 2.285 64.597 62.300 0.020 0.000 1.024 158 V CB -0.815 31.006 31.823 -0.004 0.000 0.648 158 V HN 0.625 nan 8.190 nan 0.000 0.447 159 R N 1.255 121.750 120.500 -0.008 0.000 2.120 159 R HA -0.071 4.268 4.340 -0.002 0.000 0.234 159 R C 2.073 178.145 176.300 -0.380 0.000 1.123 159 R CA 1.776 57.790 56.100 -0.143 0.000 0.975 159 R CB -1.026 29.258 30.300 -0.027 0.000 0.866 159 R HN 0.454 nan 8.270 nan 0.000 0.446 160 A N 0.331 123.040 122.820 -0.186 0.000 1.902 160 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 160 A C 2.249 179.681 177.584 -0.253 0.000 1.181 160 A CA 1.493 53.403 52.037 -0.212 0.000 0.623 160 A CB -0.548 18.672 19.000 0.367 0.000 0.818 160 A HN 0.360 nan 8.150 nan 0.000 0.443 161 L N -0.637 120.511 121.223 -0.124 0.000 2.093 161 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 161 L C 2.548 179.275 176.870 -0.240 0.000 1.085 161 L CA 1.524 56.281 54.840 -0.138 0.000 0.755 161 L CB -0.498 41.526 42.059 -0.059 0.000 0.904 161 L HN 0.470 nan 8.230 nan 0.000 0.435 162 E N -0.583 119.460 120.200 -0.260 0.000 2.150 162 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 162 E C 2.238 178.594 176.600 -0.407 0.000 0.985 162 E CA 1.127 57.360 56.400 -0.278 0.000 0.814 162 E CB -0.040 29.525 29.700 -0.226 0.000 0.752 162 E HN 0.301 nan 8.360 nan 0.000 0.466 163 V N 1.578 121.150 119.914 -0.570 0.000 2.323 163 V HA -0.207 3.912 4.120 -0.002 0.000 0.244 163 V C 2.231 177.649 176.094 -1.127 0.000 1.041 163 V CA 1.069 62.900 62.300 -0.781 0.000 1.025 163 V CB -0.285 30.988 31.823 -0.918 0.000 0.656 163 V HN 0.250 nan 8.190 nan 0.000 0.451 164 I N 0.309 120.321 120.570 -0.929 0.000 2.226 164 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 164 I C 2.563 178.341 176.117 -0.564 0.000 1.100 164 I CA 1.756 62.548 61.300 -0.848 0.000 1.374 164 I CB -1.303 36.480 38.000 -0.360 0.000 1.057 164 I HN 0.483 nan 8.210 nan 0.000 0.413 165 Q N 0.920 120.483 119.800 -0.395 0.000 2.226 165 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 165 Q C 2.152 178.007 176.000 -0.241 0.000 0.975 165 Q CA 2.154 57.806 55.803 -0.251 0.000 0.866 165 Q CB 0.063 28.674 28.738 -0.212 0.000 0.915 165 Q HN 0.601 nan 8.270 nan 0.000 0.440 166 S N -0.684 114.805 115.700 -0.351 0.000 2.522 166 S HA 0.030 4.499 4.470 -0.002 0.000 0.227 166 S C 0.239 174.798 174.600 -0.069 0.000 0.986 166 S CA -0.398 57.665 58.200 -0.228 0.000 0.929 166 S CB -0.137 62.910 63.200 -0.255 0.000 0.769 166 S HN 0.179 nan 8.310 nan 0.000 0.529 167 F N 3.655 123.540 119.950 -0.109 0.000 2.495 167 F HA 0.333 4.859 4.527 -0.001 0.000 0.365 167 F C -0.929 174.850 175.800 -0.034 0.000 1.090 167 F CA -2.917 55.039 58.000 -0.073 0.000 1.235 167 F CB 0.081 39.045 39.000 -0.059 0.000 1.119 167 F HN 0.031 nan 8.300 nan 0.000 0.562 168 P HA -0.200 nan 4.420 nan 0.000 0.218 168 P C 0.961 178.302 177.300 0.069 0.000 1.149 168 P CA 1.562 64.709 63.100 0.079 0.000 0.817 168 P CB 0.037 31.764 31.700 0.045 0.000 0.785 169 E N 0.338 120.601 120.200 0.104 0.000 2.511 169 E HA 0.016 4.365 4.350 -0.002 0.000 0.196 169 E C 0.208 176.888 176.600 0.132 0.000 1.066 169 E CA 0.254 56.707 56.400 0.089 0.000 0.871 169 E CB -0.426 29.378 29.700 0.173 0.000 0.863 169 E HN 0.083 nan 8.360 nan 0.000 0.520 170 V N 2.260 122.279 119.914 0.175 0.000 2.472 170 V HA 0.110 4.229 4.120 -0.002 0.000 0.290 170 V C -0.187 175.945 176.094 0.064 0.000 1.037 170 V CA -0.846 61.555 62.300 0.168 0.000 0.908 170 V CB 1.639 33.587 31.823 0.210 0.000 0.985 170 V HN 0.046 nan 8.190 nan 0.000 0.454 171 D N 3.568 124.003 120.400 0.058 0.000 2.422 171 D HA 0.091 4.730 4.640 -0.002 0.000 0.227 171 D C 1.415 177.694 176.300 -0.036 0.000 1.190 171 D CA -0.279 53.730 54.000 0.015 0.000 0.905 171 D CB 1.004 41.837 40.800 0.055 0.000 1.034 171 D HN 0.798 nan 8.370 nan 0.000 0.507 172 E N 2.775 122.880 120.200 -0.159 0.000 2.273 172 E HA -0.250 4.099 4.350 -0.002 0.000 0.198 172 E C 0.420 176.855 176.600 -0.275 0.000 1.002 172 E CA 1.103 57.349 56.400 -0.257 0.000 0.828 172 E CB -0.205 29.270 29.700 -0.377 0.000 0.747 172 E HN 0.549 nan 8.360 nan 0.000 0.491 173 H N 0.460 119.537 119.070 0.012 0.000 2.539 173 H HA 0.274 4.829 4.556 -0.002 0.000 0.269 173 H C 0.298 175.642 175.328 0.025 0.000 0.980 173 H CA 0.255 56.310 56.048 0.012 0.000 1.152 173 H CB 0.387 30.154 29.762 0.008 0.000 1.407 173 H HN 0.108 nan 8.280 nan 0.000 0.564 174 R N 0.821 121.387 120.500 0.110 0.000 2.782 174 R HA 0.368 4.707 4.340 -0.002 0.000 0.293 174 R C -0.713 175.646 176.300 0.098 0.000 1.333 174 R CA -0.106 56.060 56.100 0.110 0.000 1.479 174 R CB 0.815 31.190 30.300 0.125 0.000 1.306 174 R HN 0.028 nan 8.270 nan 0.000 0.654 175 I N 0.294 120.899 120.570 0.058 0.000 2.404 175 I HA 0.479 4.648 4.170 -0.002 0.000 0.293 175 I C 0.514 176.637 176.117 0.010 0.000 0.992 175 I CA -0.776 60.545 61.300 0.035 0.000 1.149 175 I CB 2.154 40.157 38.000 0.004 0.000 1.315 175 I HN 0.249 nan 8.210 nan 0.000 0.446 176 G N 4.658 113.443 108.800 -0.025 0.000 2.481 176 G HA2 0.680 4.639 3.960 -0.002 0.000 0.315 176 G HA3 0.680 4.639 3.960 -0.002 0.000 0.315 176 G C -1.015 173.831 174.900 -0.090 0.000 1.231 176 G CA -0.541 44.526 45.100 -0.056 0.000 0.968 176 G HN 0.468 nan 8.290 nan 0.000 0.482 177 V N -0.339 119.546 119.914 -0.048 0.000 2.448 177 V HA 0.848 4.967 4.120 -0.002 0.000 0.295 177 V C -0.003 176.072 176.094 -0.032 0.000 1.025 177 V CA -0.933 61.358 62.300 -0.016 0.000 0.859 177 V CB 0.618 32.521 31.823 0.134 0.000 0.988 177 V HN 0.920 nan 8.190 nan 0.000 0.431 178 I N 1.230 121.747 120.570 -0.088 0.000 3.074 178 I HA 1.131 5.300 4.170 -0.002 0.000 0.310 178 I C 0.037 176.170 176.117 0.027 0.000 1.153 178 I CA -0.810 60.443 61.300 -0.078 0.000 0.993 178 I CB 2.435 40.287 38.000 -0.246 0.000 1.237 178 I HN 1.123 nan 8.210 nan 0.000 0.443 179 G N 0.830 109.659 108.800 0.048 0.000 2.340 179 G HA2 0.508 4.467 3.960 -0.002 0.000 0.300 179 G HA3 0.508 4.467 3.960 -0.002 0.000 0.300 179 G C -1.482 173.440 174.900 0.037 0.000 1.488 179 G CA -0.240 44.921 45.100 0.102 0.000 0.878 179 G HN 1.077 nan 8.290 nan 0.000 0.618 180 G N -0.751 108.081 108.800 0.054 0.000 2.452 180 G HA2 0.721 4.680 3.960 -0.002 0.000 0.324 180 G HA3 0.721 4.680 3.960 -0.002 0.000 0.324 180 G C 0.583 175.553 174.900 0.116 0.000 1.214 180 G CA 1.040 46.098 45.100 -0.071 0.000 0.947 180 G HN 2.125 nan 8.290 nan 0.000 0.478 181 S N 0.357 116.161 115.700 0.175 0.000 4.150 181 S HA -0.405 4.064 4.470 -0.002 0.000 0.575 181 S C 2.063 176.849 174.600 0.310 0.000 1.878 181 S CA 2.245 60.689 58.200 0.407 0.000 4.245 181 S CB -1.565 61.954 63.200 0.531 0.000 0.231 181 S HN 1.113 nan 8.310 nan 0.000 0.469 182 Q N 1.113 121.098 119.800 0.309 0.000 2.135 182 Q HA -0.054 4.285 4.340 -0.002 0.000 0.204 182 Q C 2.144 178.260 176.000 0.193 0.000 0.981 182 Q CA 2.210 58.218 55.803 0.342 0.000 0.856 182 Q CB -1.090 27.895 28.738 0.412 0.000 0.902 182 Q HN 0.784 nan 8.270 nan 0.000 0.425 183 G N -0.253 108.656 108.800 0.182 0.000 2.408 183 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 183 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 183 G C 1.300 176.262 174.900 0.105 0.000 1.150 183 G CA 0.574 45.774 45.100 0.168 0.000 0.776 183 G HN 0.523 nan 8.290 nan 0.000 0.542 184 G N 1.012 109.855 108.800 0.073 0.000 2.408 184 G HA2 0.087 4.046 3.960 -0.002 0.000 0.217 184 G HA3 0.087 4.046 3.960 -0.002 0.000 0.217 184 G C 2.013 176.900 174.900 -0.022 0.000 1.150 184 G CA 1.429 46.537 45.100 0.014 0.000 0.776 184 G HN 0.594 nan 8.290 nan 0.000 0.542 185 A N 0.672 123.489 122.820 -0.005 0.000 1.898 185 A HA 0.119 4.438 4.320 -0.002 0.000 0.216 185 A C 2.415 179.847 177.584 -0.253 0.000 1.181 185 A CA 1.154 53.144 52.037 -0.077 0.000 0.620 185 A CB -0.397 18.599 19.000 -0.006 0.000 0.819 185 A HN 0.341 nan 8.150 nan 0.000 0.442 186 L N -0.833 120.203 121.223 -0.312 0.000 2.083 186 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 186 L C 3.087 179.558 176.870 -0.665 0.000 1.083 186 L CA 1.005 55.444 54.840 -0.669 0.000 0.752 186 L CB -0.620 40.837 42.059 -1.005 0.000 0.899 186 L HN 0.456 nan 8.230 nan 0.000 0.433 187 A N 0.434 123.075 122.820 -0.298 0.000 1.877 187 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 187 A C 2.208 179.731 177.584 -0.102 0.000 1.186 187 A CA 1.461 53.484 52.037 -0.022 0.000 0.620 187 A CB -0.577 18.488 19.000 0.107 0.000 0.822 187 A HN 0.326 nan 8.150 nan 0.000 0.443 188 I N -0.365 120.122 120.570 -0.139 0.000 2.252 188 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 188 I C 2.965 178.960 176.117 -0.203 0.000 1.102 188 I CA 0.990 62.211 61.300 -0.131 0.000 1.385 188 I CB -0.302 37.634 38.000 -0.107 0.000 1.064 188 I HN 0.361 nan 8.210 nan 0.000 0.414 189 A N 0.729 123.333 122.820 -0.360 0.000 1.902 189 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 189 A C 2.539 179.885 177.584 -0.397 0.000 1.181 189 A CA 1.802 53.532 52.037 -0.513 0.000 0.623 189 A CB -0.803 17.529 19.000 -1.113 0.000 0.818 189 A HN 0.426 nan 8.150 nan 0.000 0.443 190 A N -0.081 122.533 122.820 -0.343 0.000 1.877 190 A HA 0.145 4.464 4.320 -0.002 0.000 0.216 190 A C 2.486 180.006 177.584 -0.106 0.000 1.186 190 A CA 2.111 54.034 52.037 -0.190 0.000 0.620 190 A CB -1.020 17.930 19.000 -0.083 0.000 0.822 190 A HN 1.103 nan 8.150 nan 0.000 0.443 191 A N -0.514 122.258 122.820 -0.080 0.000 2.015 191 A HA 0.239 4.558 4.320 -0.002 0.000 0.219 191 A C 2.355 179.922 177.584 -0.027 0.000 1.163 191 A CA 1.815 53.828 52.037 -0.039 0.000 0.646 191 A CB -0.693 18.293 19.000 -0.023 0.000 0.806 191 A HN 0.988 nan 8.150 nan 0.000 0.448 192 A N -0.633 122.166 122.820 -0.035 0.000 1.970 192 A HA 0.214 4.533 4.320 -0.002 0.000 0.216 192 A C 1.914 179.544 177.584 0.077 0.000 1.170 192 A CA 1.068 53.153 52.037 0.080 0.000 0.645 192 A CB -0.300 18.747 19.000 0.079 0.000 0.816 192 A HN 0.439 nan 8.150 nan 0.000 0.447 193 L N -1.104 120.081 121.223 -0.064 0.000 2.529 193 L HA 0.179 4.518 4.340 -0.002 0.000 0.223 193 L C 0.859 177.660 176.870 -0.115 0.000 1.113 193 L CA 0.328 55.095 54.840 -0.122 0.000 0.861 193 L CB 0.296 42.236 42.059 -0.198 0.000 1.012 193 L HN 0.327 nan 8.230 nan 0.000 0.461 194 S N -0.399 115.248 115.700 -0.088 0.000 2.546 194 S HA 0.266 4.735 4.470 -0.002 0.000 0.274 194 S C -0.504 174.061 174.600 -0.059 0.000 1.121 194 S CA -0.698 57.457 58.200 -0.075 0.000 0.887 194 S CB 1.571 64.733 63.200 -0.063 0.000 1.094 194 S HN 0.290 nan 8.310 nan 0.000 0.474 195 D N 3.440 123.806 120.400 -0.057 0.000 2.368 195 D HA 0.169 4.808 4.640 -0.002 0.000 0.218 195 D C 1.272 177.556 176.300 -0.027 0.000 1.112 195 D CA -0.098 53.878 54.000 -0.039 0.000 0.834 195 D CB -0.245 40.531 40.800 -0.041 0.000 0.953 195 D HN 0.530 nan 8.370 nan 0.000 0.505 196 I N 0.589 121.137 120.570 -0.037 0.000 2.202 196 I HA -0.028 4.141 4.170 -0.002 0.000 0.242 196 I C -1.069 175.034 176.117 -0.022 0.000 1.091 196 I CA 0.344 61.620 61.300 -0.040 0.000 1.368 196 I CB -1.249 36.713 38.000 -0.064 0.000 1.058 196 I HN 0.031 nan 8.210 nan 0.000 0.410 197 P HA -0.027 nan 4.420 nan 0.000 0.271 197 P C 0.045 177.348 177.300 0.005 0.000 1.216 197 P CA 0.373 63.471 63.100 -0.002 0.000 0.776 197 P CB 1.166 32.869 31.700 0.005 0.000 0.881 198 K N 1.952 122.359 120.400 0.012 0.000 2.202 198 K HA 0.076 4.395 4.320 -0.002 0.000 0.201 198 K C 0.576 177.167 176.600 -0.015 0.000 1.051 198 K CA 0.735 57.029 56.287 0.011 0.000 0.977 198 K CB 0.273 32.792 32.500 0.031 0.000 0.792 198 K HN 0.460 nan 8.250 nan 0.000 0.469 199 V N -1.732 118.179 119.914 -0.005 0.000 3.130 199 V HA 0.628 4.747 4.120 -0.002 0.000 0.310 199 V C -0.904 175.234 176.094 0.074 0.000 1.158 199 V CA -1.083 61.232 62.300 0.025 0.000 1.029 199 V CB 2.030 33.848 31.823 -0.008 0.000 1.057 199 V HN -0.241 nan 8.190 nan 0.000 0.436 200 V N 1.306 121.288 119.914 0.114 0.000 2.709 200 V HA 0.707 4.826 4.120 -0.002 0.000 0.308 200 V C -0.752 175.331 176.094 -0.020 0.000 1.062 200 V CA -0.479 61.846 62.300 0.041 0.000 0.901 200 V CB 1.999 33.828 31.823 0.009 0.000 1.003 200 V HN 0.827 nan 8.190 nan 0.000 0.425 201 V N 3.361 123.251 119.914 -0.040 0.000 2.482 201 V HA 0.846 4.965 4.120 -0.002 0.000 0.295 201 V C -0.033 176.044 176.094 -0.028 0.000 1.026 201 V CA -0.413 61.836 62.300 -0.085 0.000 0.856 201 V CB 1.712 33.487 31.823 -0.079 0.000 1.001 201 V HN 1.026 nan 8.190 nan 0.000 0.424 202 A N 3.347 126.147 122.820 -0.035 0.000 2.357 202 A HA 0.761 5.080 4.320 -0.002 0.000 0.295 202 A C -0.930 176.543 177.584 -0.184 0.000 1.121 202 A CA -0.659 51.336 52.037 -0.070 0.000 0.742 202 A CB 0.773 19.737 19.000 -0.059 0.000 1.181 202 A HN 0.786 nan 8.150 nan 0.000 0.454 203 D N 2.344 122.551 120.400 -0.322 0.000 2.312 203 D HA 0.391 5.030 4.640 -0.002 0.000 0.252 203 D C -0.219 175.509 176.300 -0.953 0.000 1.150 203 D CA 0.418 53.925 54.000 -0.821 0.000 0.870 203 D CB 0.002 40.129 40.800 -1.121 0.000 1.153 203 D HN 0.569 nan 8.370 nan 0.000 0.457 204 Y N -0.024 120.214 120.300 -0.103 0.000 3.027 204 Y HA -0.203 4.346 4.550 -0.002 0.000 0.213 204 Y C -2.185 173.784 175.900 0.116 0.000 1.196 204 Y CA -1.310 56.801 58.100 0.018 0.000 0.780 204 Y CB -2.152 36.357 38.460 0.082 0.000 1.183 204 Y HN 0.289 nan 8.280 nan 0.000 0.395 205 P HA -0.054 nan 4.420 nan 0.000 0.265 205 P C 0.072 177.542 177.300 0.283 0.000 1.193 205 P CA 0.392 63.592 63.100 0.166 0.000 0.765 205 P CB 0.941 32.678 31.700 0.062 0.000 0.823 206 Y N 4.739 125.106 120.300 0.113 0.000 2.453 206 Y HA 0.265 4.814 4.550 -0.002 0.000 0.344 206 Y C 1.247 177.150 175.900 0.004 0.000 1.323 206 Y CA -0.988 57.143 58.100 0.052 0.000 1.526 206 Y CB 0.116 38.569 38.460 -0.012 0.000 1.603 206 Y HN 0.278 nan 8.280 nan 0.000 0.563 207 L N 1.854 122.667 121.223 -0.683 0.000 3.660 207 L HA -0.244 4.095 4.340 -0.002 0.000 0.440 207 L C -0.387 176.138 176.870 -0.575 0.000 1.262 207 L CA 0.969 55.422 54.840 -0.644 0.000 0.837 207 L CB -2.026 39.866 42.059 -0.278 0.000 1.689 207 L HN 0.460 nan 8.230 nan 0.000 0.890 208 S N 0.515 115.945 115.700 -0.450 0.000 2.557 208 S HA 0.600 5.070 4.470 -0.002 0.000 0.291 208 S C 0.441 174.838 174.600 -0.339 0.000 1.116 208 S CA -0.188 57.823 58.200 -0.315 0.000 0.992 208 S CB 1.558 64.718 63.200 -0.067 0.000 1.028 208 S HN 0.498 nan 8.310 nan 0.000 0.484 209 N N 3.082 121.622 118.700 -0.266 0.000 2.714 209 N HA -0.167 4.572 4.740 -0.002 0.000 0.253 209 N C 0.147 175.557 175.510 -0.167 0.000 1.024 209 N CA 0.698 53.663 53.050 -0.142 0.000 0.726 209 N CB -1.796 36.680 38.487 -0.019 0.000 0.908 209 N HN 0.600 nan 8.380 nan 0.000 0.542 210 F N 0.544 120.480 119.950 -0.024 0.000 2.087 210 F HA -0.230 4.296 4.527 -0.002 0.000 0.299 210 F C 2.164 177.954 175.800 -0.017 0.000 1.100 210 F CA 2.113 60.117 58.000 0.007 0.000 1.226 210 F CB -0.269 38.851 39.000 0.200 0.000 0.983 210 F HN 0.408 nan 8.300 nan 0.000 0.479 211 E N -0.676 119.546 120.200 0.036 0.000 2.204 211 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 211 E C 2.183 178.724 176.600 -0.098 0.000 0.990 211 E CA 1.132 57.386 56.400 -0.242 0.000 0.821 211 E CB -0.172 29.263 29.700 -0.442 0.000 0.750 211 E HN 0.320 nan 8.360 nan 0.000 0.477 212 R N 0.855 121.323 120.500 -0.054 0.000 2.112 212 R HA 0.068 4.407 4.340 -0.002 0.000 0.216 212 R C 2.134 178.391 176.300 -0.071 0.000 1.080 212 R CA 1.159 57.236 56.100 -0.037 0.000 0.996 212 R CB -0.253 30.059 30.300 0.019 0.000 0.902 212 R HN 0.079 nan 8.270 nan 0.000 0.449 213 A N 0.989 123.706 122.820 -0.172 0.000 1.892 213 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 213 A C 2.226 179.712 177.584 -0.163 0.000 1.188 213 A CA 2.056 53.866 52.037 -0.379 0.000 0.631 213 A CB -1.121 17.203 19.000 -1.127 0.000 0.822 213 A HN 0.369 nan 8.150 nan 0.000 0.447 214 V N -2.657 117.264 119.914 0.012 0.000 2.913 214 V HA -0.115 4.004 4.120 -0.002 0.000 0.260 214 V C 1.093 177.268 176.094 0.134 0.000 1.098 214 V CA 2.408 64.802 62.300 0.157 0.000 1.121 214 V CB -0.646 31.375 31.823 0.329 0.000 0.714 214 V HN 0.379 nan 8.190 nan 0.000 0.487 215 D N -0.462 119.987 120.400 0.082 0.000 2.389 215 D HA 0.212 4.851 4.640 -0.002 0.000 0.206 215 D C 1.729 178.064 176.300 0.058 0.000 1.055 215 D CA 0.739 54.781 54.000 0.070 0.000 0.856 215 D CB 1.187 42.013 40.800 0.043 0.000 0.957 215 D HN 0.482 nan 8.370 nan 0.000 0.509 216 V N 0.090 120.036 119.914 0.055 0.000 3.359 216 V HA 0.311 4.430 4.120 -0.002 0.000 0.245 216 V C 0.995 177.191 176.094 0.170 0.000 1.247 216 V CA 0.096 62.452 62.300 0.093 0.000 1.145 216 V CB 0.256 32.101 31.823 0.037 0.000 0.906 216 V HN 0.102 nan 8.190 nan 0.000 0.464 217 A N 0.342 123.247 122.820 0.141 0.000 2.531 217 A HA 0.360 4.679 4.320 -0.002 0.000 0.236 217 A C 0.647 178.303 177.584 0.120 0.000 1.062 217 A CA 0.524 52.669 52.037 0.180 0.000 0.760 217 A CB 0.104 19.254 19.000 0.249 0.000 0.995 217 A HN 0.441 nan 8.150 nan 0.000 0.501 218 L N 0.508 121.763 121.223 0.053 0.000 2.858 218 L HA 0.258 4.597 4.340 -0.002 0.000 0.251 218 L C 0.337 177.202 176.870 -0.008 0.000 1.149 218 L CA 0.200 55.033 54.840 -0.012 0.000 0.955 218 L CB -0.060 41.919 42.059 -0.133 0.000 1.289 218 L HN 0.702 nan 8.230 nan 0.000 0.542 219 E N -0.484 119.727 120.200 0.017 0.000 2.445 219 E HA 0.351 4.700 4.350 -0.002 0.000 0.273 219 E C -0.896 175.727 176.600 0.039 0.000 0.961 219 E CA -0.823 55.583 56.400 0.010 0.000 0.807 219 E CB 1.408 31.090 29.700 -0.031 0.000 1.362 219 E HN -0.130 nan 8.360 nan 0.000 0.453 220 Q N 1.328 121.143 119.800 0.025 0.000 2.492 220 Q HA 0.155 4.494 4.340 -0.002 0.000 0.238 220 Q C -1.611 174.344 176.000 -0.075 0.000 1.045 220 Q CA -1.131 54.686 55.803 0.023 0.000 0.934 220 Q CB 0.211 28.979 28.738 0.049 0.000 1.276 220 Q HN 0.315 nan 8.270 nan 0.000 0.521 221 P HA 0.052 nan 4.420 nan 0.000 0.275 221 P C 0.459 177.806 177.300 0.079 0.000 1.310 221 P CA 0.246 63.279 63.100 -0.111 0.000 0.904 221 P CB 0.242 31.654 31.700 -0.479 0.000 1.381 222 Y N 1.294 121.720 120.300 0.209 0.000 2.207 222 Y HA -0.121 4.428 4.550 -0.001 0.000 0.287 222 Y C 2.300 178.293 175.900 0.156 0.000 1.156 222 Y CA 1.209 59.466 58.100 0.262 0.000 1.182 222 Y CB -1.309 37.312 38.460 0.269 0.000 0.979 222 Y HN -0.134 nan 8.280 nan 0.000 0.521 223 L N -0.277 121.111 121.223 0.275 0.000 2.549 223 L HA -0.190 4.149 4.340 -0.002 0.000 0.230 223 L C 1.972 178.909 176.870 0.113 0.000 1.162 223 L CA 0.946 55.890 54.840 0.172 0.000 0.834 223 L CB -0.516 41.621 42.059 0.130 0.000 0.947 223 L HN 0.287 nan 8.230 nan 0.000 0.452 224 E N 0.571 120.837 120.200 0.111 0.000 2.153 224 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 224 E C 2.254 178.855 176.600 0.003 0.000 0.988 224 E CA 0.990 57.431 56.400 0.069 0.000 0.811 224 E CB -0.002 29.749 29.700 0.084 0.000 0.746 224 E HN 0.567 nan 8.360 nan 0.000 0.466 225 I N 1.332 121.881 120.570 -0.035 0.000 2.252 225 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 225 I C 1.659 177.533 176.117 -0.406 0.000 1.102 225 I CA 0.930 62.053 61.300 -0.294 0.000 1.385 225 I CB -0.307 37.553 38.000 -0.234 0.000 1.064 225 I HN 0.069 nan 8.210 nan 0.000 0.414 226 N N 0.707 119.357 118.700 -0.084 0.000 2.120 226 N HA -0.153 4.587 4.740 -0.002 0.000 0.188 226 N C 1.927 177.457 175.510 0.033 0.000 1.024 226 N CA 1.542 54.620 53.050 0.048 0.000 0.852 226 N CB -0.390 38.172 38.487 0.125 0.000 1.003 226 N HN 0.142 nan 8.380 nan 0.000 0.424 227 S N -0.199 115.515 115.700 0.024 0.000 2.383 227 S HA -0.172 4.297 4.470 -0.002 0.000 0.229 227 S C 1.671 176.289 174.600 0.030 0.000 1.030 227 S CA 0.845 59.067 58.200 0.036 0.000 1.002 227 S CB -0.472 62.755 63.200 0.044 0.000 0.829 227 S HN 0.437 nan 8.310 nan 0.000 0.467 228 Y N 1.653 121.858 120.300 -0.160 0.000 2.145 228 Y HA -0.173 4.376 4.550 -0.002 0.000 0.286 228 Y C 1.760 177.633 175.900 -0.045 0.000 1.145 228 Y CA 1.414 59.414 58.100 -0.168 0.000 1.148 228 Y CB -0.538 37.717 38.460 -0.342 0.000 0.981 228 Y HN 0.182 nan 8.280 nan 0.000 0.507 229 F N 0.309 120.266 119.950 0.011 0.000 2.269 229 F HA -0.101 4.425 4.527 -0.001 0.000 0.301 229 F C 2.385 178.126 175.800 -0.098 0.000 1.082 229 F CA 1.235 59.185 58.000 -0.083 0.000 1.360 229 F CB -1.000 38.009 39.000 0.015 0.000 1.041 229 F HN 0.016 nan 8.300 nan 0.000 0.512 230 R N -0.030 120.535 120.500 0.108 0.000 2.092 230 R HA -0.071 4.268 4.340 -0.002 0.000 0.231 230 R C 2.141 178.431 176.300 -0.016 0.000 1.119 230 R CA 1.103 57.232 56.100 0.048 0.000 0.970 230 R CB -0.228 30.097 30.300 0.043 0.000 0.864 230 R HN 0.222 nan 8.270 nan 0.000 0.440 231 R N -0.110 120.347 120.500 -0.072 0.000 2.240 231 R HA 0.097 4.436 4.340 -0.002 0.000 0.203 231 R C 0.034 176.238 176.300 -0.161 0.000 1.011 231 R CA 0.519 56.553 56.100 -0.111 0.000 1.007 231 R CB 0.240 30.469 30.300 -0.119 0.000 0.911 231 R HN 0.203 nan 8.270 nan 0.000 0.468 232 N N 0.449 119.017 118.700 -0.219 0.000 2.716 232 N HA 0.024 4.763 4.740 -0.002 0.000 0.253 232 N C -0.136 175.311 175.510 -0.106 0.000 1.170 232 N CA -0.015 52.908 53.050 -0.211 0.000 0.807 232 N CB 1.875 40.115 38.487 -0.411 0.000 1.183 232 N HN 0.040 nan 8.380 nan 0.000 0.524 233 S N -0.756 114.906 115.700 -0.063 0.000 2.507 233 S HA -0.120 4.350 4.470 -0.002 0.000 0.235 233 S C 0.636 175.207 174.600 -0.047 0.000 0.988 233 S CA 0.288 58.464 58.200 -0.039 0.000 0.944 233 S CB -0.048 63.136 63.200 -0.028 0.000 0.762 233 S HN 0.406 nan 8.310 nan 0.000 0.526 234 D N 3.429 123.801 120.400 -0.047 0.000 2.472 234 D HA 0.131 4.770 4.640 -0.002 0.000 0.248 234 D C -1.549 174.718 176.300 -0.056 0.000 1.174 234 D CA -1.814 52.162 54.000 -0.039 0.000 0.883 234 D CB 1.156 41.941 40.800 -0.026 0.000 1.149 234 D HN 0.073 nan 8.370 nan 0.000 0.488 235 P HA -0.147 nan 4.420 nan 0.000 0.216 235 P C 0.950 178.211 177.300 -0.066 0.000 1.150 235 P CA 1.403 64.459 63.100 -0.073 0.000 0.843 235 P CB 0.218 31.889 31.700 -0.048 0.000 0.787 236 K N -0.781 119.599 120.400 -0.035 0.000 2.209 236 K HA -0.060 4.259 4.320 -0.002 0.000 0.204 236 K C 1.846 178.442 176.600 -0.006 0.000 1.048 236 K CA 0.889 57.167 56.287 -0.015 0.000 0.940 236 K CB -0.581 31.918 32.500 -0.002 0.000 0.729 236 K HN 0.040 nan 8.250 nan 0.000 0.451 237 V N 1.358 121.268 119.914 -0.008 0.000 2.358 237 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 237 V C 2.262 178.376 176.094 0.033 0.000 1.047 237 V CA 1.727 64.059 62.300 0.053 0.000 1.035 237 V CB -0.285 31.582 31.823 0.073 0.000 0.658 237 V HN 0.377 nan 8.190 nan 0.000 0.452 238 E N 0.071 120.156 120.200 -0.191 0.000 2.072 238 E HA -0.274 4.075 4.350 -0.002 0.000 0.191 238 E C 2.261 178.739 176.600 -0.203 0.000 0.985 238 E CA 1.520 57.572 56.400 -0.580 0.000 0.801 238 E CB -0.063 29.136 29.700 -0.835 0.000 0.750 238 E HN 0.691 nan 8.360 nan 0.000 0.452 239 E N 0.287 120.455 120.200 -0.054 0.000 2.051 239 E HA -0.262 4.087 4.350 -0.002 0.000 0.192 239 E C 2.034 178.680 176.600 0.076 0.000 0.991 239 E CA 1.396 57.830 56.400 0.057 0.000 0.799 239 E CB 0.029 29.746 29.700 0.028 0.000 0.748 239 E HN -0.056 nan 8.360 nan 0.000 0.449 240 K N 0.642 121.068 120.400 0.043 0.000 2.057 240 K HA -0.089 4.231 4.320 -0.002 0.000 0.207 240 K C 1.727 178.347 176.600 0.033 0.000 1.049 240 K CA 1.449 57.764 56.287 0.047 0.000 0.931 240 K CB -0.481 32.045 32.500 0.045 0.000 0.714 240 K HN 0.174 nan 8.250 nan 0.000 0.440 241 A N -0.164 122.668 122.820 0.020 0.000 1.883 241 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 241 A C 2.201 179.711 177.584 -0.122 0.000 1.186 241 A CA 1.621 53.613 52.037 -0.076 0.000 0.624 241 A CB -0.975 18.057 19.000 0.053 0.000 0.822 241 A HN 0.403 nan 8.150 nan 0.000 0.444 242 F N -0.318 119.672 119.950 0.067 0.000 2.293 242 F HA -0.105 4.421 4.527 -0.002 0.000 0.300 242 F C 2.415 178.217 175.800 0.003 0.000 1.086 242 F CA 1.189 59.206 58.000 0.028 0.000 1.375 242 F CB 0.047 39.080 39.000 0.055 0.000 1.045 242 F HN 0.397 nan 8.300 nan 0.000 0.516 243 E N 0.210 120.520 120.200 0.183 0.000 2.047 243 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 243 E C 1.971 178.684 176.600 0.188 0.000 0.987 243 E CA 1.808 58.291 56.400 0.138 0.000 0.799 243 E CB -0.065 29.707 29.700 0.120 0.000 0.752 243 E HN 0.234 nan 8.360 nan 0.000 0.449 244 T N 1.821 116.442 114.554 0.110 0.000 2.652 244 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 244 T C 1.942 176.746 174.700 0.173 0.000 1.039 244 T CA 1.324 63.479 62.100 0.091 0.000 1.153 244 T CB -0.275 68.494 68.868 -0.165 0.000 0.863 244 T HN 0.165 nan 8.240 nan 0.000 0.428 245 L N 1.713 122.891 121.223 -0.076 0.000 2.127 245 L HA -0.144 4.195 4.340 -0.002 0.000 0.211 245 L C 2.900 179.941 176.870 0.286 0.000 1.089 245 L CA 1.419 56.182 54.840 -0.128 0.000 0.757 245 L CB -0.864 40.858 42.059 -0.561 0.000 0.899 245 L HN 0.414 nan 8.230 nan 0.000 0.434 246 S N -0.839 114.990 115.700 0.215 0.000 2.400 246 S HA -0.238 4.231 4.470 -0.002 0.000 0.232 246 S C 1.827 176.515 174.600 0.146 0.000 1.025 246 S CA 1.030 59.307 58.200 0.130 0.000 0.993 246 S CB -0.784 62.368 63.200 -0.080 0.000 0.808 246 S HN 0.450 nan 8.310 nan 0.000 0.478 247 Y N 0.595 120.963 120.300 0.114 0.000 2.497 247 Y HA 0.179 4.728 4.550 -0.002 0.000 0.292 247 Y C 1.220 177.053 175.900 -0.112 0.000 1.137 247 Y CA 0.629 58.652 58.100 -0.128 0.000 1.285 247 Y CB -0.338 37.562 38.460 -0.933 0.000 0.991 247 Y HN 0.355 nan 8.280 nan 0.000 0.556 248 F N -1.931 118.390 119.950 0.618 0.000 2.706 248 F HA 0.153 4.679 4.527 -0.002 0.000 0.313 248 F C 0.614 176.763 175.800 0.581 0.000 1.096 248 F CA -0.720 57.684 58.000 0.672 0.000 1.219 248 F CB 0.285 39.559 39.000 0.458 0.000 1.051 248 F HN -0.229 nan 8.300 nan 0.000 0.568 249 D N 1.910 122.678 120.400 0.614 0.000 2.425 249 D HA 0.054 4.693 4.640 -0.002 0.000 0.247 249 D C 1.387 177.748 176.300 0.102 0.000 1.147 249 D CA 0.295 54.498 54.000 0.339 0.000 0.879 249 D CB 1.156 42.118 40.800 0.269 0.000 1.179 249 D HN 0.189 nan 8.370 nan 0.000 0.456 250 L N 4.474 125.692 121.223 -0.009 0.000 2.187 250 L HA -0.186 4.153 4.340 -0.002 0.000 0.213 250 L C 2.301 179.075 176.870 -0.159 0.000 1.100 250 L CA 0.816 55.612 54.840 -0.073 0.000 0.765 250 L CB -0.494 41.522 42.059 -0.070 0.000 0.904 250 L HN 0.619 nan 8.230 nan 0.000 0.437 251 I N -3.054 117.388 120.570 -0.213 0.000 2.756 251 I HA -0.151 4.018 4.170 -0.002 0.000 0.262 251 I C 1.691 177.439 176.117 -0.616 0.000 1.225 251 I CA 1.250 62.298 61.300 -0.420 0.000 1.472 251 I CB -0.358 37.373 38.000 -0.448 0.000 1.094 251 I HN 0.236 nan 8.210 nan 0.000 0.454 252 N N 1.021 119.441 118.700 -0.467 0.000 2.388 252 N HA 0.197 4.936 4.740 -0.002 0.000 0.176 252 N C 1.742 176.821 175.510 -0.719 0.000 1.062 252 N CA 0.700 53.342 53.050 -0.681 0.000 0.895 252 N CB 0.452 38.471 38.487 -0.781 0.000 1.018 252 N HN 0.412 nan 8.380 nan 0.000 0.456 253 L N 0.385 121.362 121.223 -0.410 0.000 2.354 253 L HA 0.241 4.580 4.340 -0.002 0.000 0.212 253 L C 2.293 178.978 176.870 -0.307 0.000 1.091 253 L CA 0.224 54.817 54.840 -0.412 0.000 0.828 253 L CB -0.215 41.727 42.059 -0.195 0.000 0.973 253 L HN -0.017 nan 8.230 nan 0.000 0.461 254 A N 0.753 123.438 122.820 -0.226 0.000 1.958 254 A HA -0.225 4.094 4.320 -0.002 0.000 0.221 254 A C 2.333 179.867 177.584 -0.084 0.000 1.178 254 A CA 1.965 53.930 52.037 -0.121 0.000 0.642 254 A CB -1.345 17.607 19.000 -0.080 0.000 0.816 254 A HN 0.442 nan 8.150 nan 0.000 0.453 255 G N -2.197 106.516 108.800 -0.144 0.000 2.479 255 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.220 255 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.220 255 G C 1.107 176.088 174.900 0.136 0.000 1.115 255 G CA 0.871 45.942 45.100 -0.048 0.000 0.757 255 G HN 0.638 nan 8.290 nan 0.000 0.560 256 W N 0.317 121.595 121.300 -0.036 0.000 3.003 256 W HA 0.345 5.004 4.660 -0.002 0.000 0.257 256 W C 0.485 176.975 176.519 -0.047 0.000 1.308 256 W CA -1.142 56.183 57.345 -0.032 0.000 1.529 256 W CB -0.666 28.777 29.460 -0.028 0.000 1.115 256 W HN -0.180 nan 8.180 nan 0.000 0.659 257 V N 3.173 123.178 119.914 0.152 0.000 2.479 257 V HA 0.000 4.119 4.120 -0.002 0.000 0.281 257 V C 1.122 177.242 176.094 0.043 0.000 1.031 257 V CA 0.429 62.769 62.300 0.066 0.000 1.038 257 V CB 0.961 32.795 31.823 0.018 0.000 0.981 257 V HN -0.124 nan 8.190 nan 0.000 0.478 258 K N 2.768 123.186 120.400 0.029 0.000 2.373 258 K HA 0.225 4.544 4.320 -0.002 0.000 0.200 258 K C 0.459 177.065 176.600 0.010 0.000 1.054 258 K CA 0.015 56.312 56.287 0.017 0.000 1.065 258 K CB 0.607 33.114 32.500 0.012 0.000 0.886 258 K HN 0.669 nan 8.250 nan 0.000 0.546 259 Q N 1.086 120.891 119.800 0.009 0.000 2.306 259 Q HA 0.240 4.579 4.340 -0.002 0.000 0.241 259 Q C -2.510 173.498 176.000 0.013 0.000 0.948 259 Q CA -1.878 53.927 55.803 0.004 0.000 0.886 259 Q CB 0.220 28.960 28.738 0.003 0.000 1.227 259 Q HN -0.147 nan 8.270 nan 0.000 0.457 260 P HA 0.013 nan 4.420 nan 0.000 0.264 260 P C -0.991 176.398 177.300 0.148 0.000 1.193 260 P CA 0.292 63.422 63.100 0.050 0.000 0.763 260 P CB 0.731 32.361 31.700 -0.117 0.000 0.810 261 T N 3.865 118.486 114.554 0.111 0.000 2.861 261 T HA 0.546 4.895 4.350 -0.002 0.000 0.287 261 T C -0.961 173.651 174.700 -0.148 0.000 1.003 261 T CA -0.354 61.747 62.100 0.001 0.000 0.977 261 T CB 0.782 69.657 68.868 0.011 0.000 0.996 261 T HN 0.103 nan 8.240 nan 0.000 0.448 262 L N 4.072 125.059 121.223 -0.393 0.000 2.349 262 L HA 0.747 5.086 4.340 -0.002 0.000 0.278 262 L C -1.120 175.667 176.870 -0.139 0.000 0.996 262 L CA -0.408 54.180 54.840 -0.420 0.000 0.825 262 L CB 1.144 42.598 42.059 -1.009 0.000 1.243 262 L HN 0.700 nan 8.230 nan 0.000 0.412 263 M N 3.682 123.221 119.600 -0.102 0.000 2.690 263 M HA 0.885 5.365 4.480 -0.002 0.000 0.302 263 M C -0.763 175.293 176.300 -0.406 0.000 1.234 263 M CA -0.709 54.474 55.300 -0.194 0.000 0.853 263 M CB 2.366 34.848 32.600 -0.197 0.000 1.748 263 M HN 0.712 nan 8.290 nan 0.000 0.469 264 A N 1.664 124.103 122.820 -0.635 0.000 2.498 264 A HA 0.958 5.277 4.320 -0.002 0.000 0.298 264 A C -1.808 175.586 177.584 -0.316 0.000 1.075 264 A CA -0.568 51.019 52.037 -0.751 0.000 0.714 264 A CB 1.805 19.767 19.000 -1.730 0.000 1.299 264 A HN 0.742 nan 8.150 nan 0.000 0.407 265 I N 0.286 120.789 120.570 -0.112 0.000 2.680 265 I HA 0.634 4.803 4.170 -0.002 0.000 0.291 265 I C -0.018 176.215 176.117 0.193 0.000 1.244 265 I CA 0.004 61.353 61.300 0.082 0.000 1.042 265 I CB 2.023 40.028 38.000 0.008 0.000 1.277 265 I HN 0.910 nan 8.210 nan 0.000 0.423 266 G N 6.627 115.572 108.800 0.242 0.000 2.343 266 G HA2 0.468 4.427 3.960 -0.002 0.000 0.319 266 G HA3 0.468 4.427 3.960 -0.002 0.000 0.319 266 G C 0.477 175.500 174.900 0.205 0.000 1.126 266 G CA -0.553 44.706 45.100 0.265 0.000 0.889 266 G HN 0.747 nan 8.290 nan 0.000 0.457 267 L N 2.354 123.672 121.223 0.158 0.000 2.549 267 L HA 0.042 4.381 4.340 -0.002 0.000 0.229 267 L C 1.868 178.827 176.870 0.148 0.000 1.158 267 L CA 0.869 55.766 54.840 0.096 0.000 0.842 267 L CB -0.189 41.872 42.059 0.004 0.000 0.952 267 L HN 0.756 nan 8.230 nan 0.000 0.452 268 I N -4.613 116.080 120.570 0.205 0.000 3.877 268 I HA 0.241 4.410 4.170 -0.002 0.000 0.332 268 I C 0.180 176.471 176.117 0.291 0.000 1.525 268 I CA -0.503 60.971 61.300 0.290 0.000 1.146 268 I CB 0.058 38.151 38.000 0.155 0.000 1.137 268 I HN -0.118 nan 8.210 nan 0.000 0.424 269 D N 3.017 123.598 120.400 0.301 0.000 2.382 269 D HA 0.048 4.687 4.640 -0.002 0.000 0.259 269 D C 0.688 177.155 176.300 0.279 0.000 1.224 269 D CA 0.235 54.369 54.000 0.223 0.000 0.894 269 D CB 1.139 42.061 40.800 0.203 0.000 1.127 269 D HN 0.247 nan 8.370 nan 0.000 0.487 270 K N 3.623 124.053 120.400 0.050 0.000 2.361 270 K HA 0.125 4.444 4.320 -0.002 0.000 0.194 270 K C 1.592 178.192 176.600 -0.001 0.000 1.032 270 K CA 0.047 56.283 56.287 -0.086 0.000 1.048 270 K CB 0.748 33.092 32.500 -0.259 0.000 0.842 270 K HN 0.526 nan 8.250 nan 0.000 0.526 271 I N 0.964 121.491 120.570 -0.071 0.000 2.512 271 I HA -0.097 4.072 4.170 -0.002 0.000 0.247 271 I C 0.614 176.718 176.117 -0.021 0.000 1.094 271 I CA 0.899 62.080 61.300 -0.197 0.000 1.427 271 I CB 0.191 37.786 38.000 -0.676 0.000 1.149 271 I HN -0.029 nan 8.210 nan 0.000 0.438 272 T N -0.017 114.544 114.554 0.013 0.000 3.253 272 T HA 0.417 4.766 4.350 -0.002 0.000 0.391 272 T C -2.559 172.323 174.700 0.304 0.000 1.527 272 T CA -2.034 60.248 62.100 0.302 0.000 1.268 272 T CB 0.438 69.534 68.868 0.381 0.000 1.126 272 T HN -0.187 nan 8.240 nan 0.000 0.620 273 P HA 0.057 nan 4.420 nan 0.000 0.263 273 P C -1.721 175.687 177.300 0.179 0.000 1.175 273 P CA -0.920 62.335 63.100 0.258 0.000 0.761 273 P CB 0.218 32.037 31.700 0.199 0.000 0.794 274 P HA -0.278 nan 4.420 nan 0.000 0.216 274 P C 1.549 178.983 177.300 0.224 0.000 1.157 274 P CA 2.131 65.336 63.100 0.176 0.000 0.880 274 P CB -0.348 31.368 31.700 0.027 0.000 0.791 275 S N -1.047 114.658 115.700 0.009 0.000 2.383 275 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 275 S C 2.006 176.753 174.600 0.245 0.000 1.030 275 S CA 2.167 60.369 58.200 0.004 0.000 1.002 275 S CB -2.241 60.757 63.200 -0.338 0.000 0.829 275 S HN 0.340 nan 8.310 nan 0.000 0.467 276 T N -0.027 114.633 114.554 0.175 0.000 2.867 276 T HA 0.046 4.395 4.350 -0.002 0.000 0.268 276 T C 1.767 176.590 174.700 0.205 0.000 1.057 276 T CA 1.097 63.302 62.100 0.175 0.000 1.136 276 T CB -0.845 68.079 68.868 0.094 0.000 0.874 276 T HN 0.267 nan 8.240 nan 0.000 0.466 277 V N 0.094 120.152 119.914 0.240 0.000 2.407 277 V HA 0.077 4.197 4.120 -0.002 0.000 0.245 277 V C 2.318 178.521 176.094 0.182 0.000 1.041 277 V CA 1.122 63.534 62.300 0.187 0.000 1.040 277 V CB -0.905 31.013 31.823 0.158 0.000 0.671 277 V HN 0.343 nan 8.190 nan 0.000 0.455 278 F N 1.037 121.065 119.950 0.131 0.000 2.171 278 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 278 F C 2.422 178.328 175.800 0.176 0.000 1.090 278 F CA 1.343 59.440 58.000 0.162 0.000 1.293 278 F CB -0.740 38.348 39.000 0.147 0.000 1.013 278 F HN 0.088 nan 8.300 nan 0.000 0.486 279 A N -0.040 122.992 122.820 0.354 0.000 1.883 279 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 279 A C 2.434 180.110 177.584 0.154 0.000 1.186 279 A CA 1.939 54.072 52.037 0.160 0.000 0.624 279 A CB -1.346 17.730 19.000 0.127 0.000 0.822 279 A HN 0.317 nan 8.150 nan 0.000 0.444 280 A N -1.555 121.345 122.820 0.132 0.000 1.877 280 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 280 A C 2.174 179.808 177.584 0.085 0.000 1.186 280 A CA 1.723 53.809 52.037 0.081 0.000 0.620 280 A CB -0.917 18.113 19.000 0.050 0.000 0.822 280 A HN 0.729 nan 8.150 nan 0.000 0.443 281 Y N 1.561 121.841 120.300 -0.033 0.000 2.128 281 Y HA -0.217 4.333 4.550 -0.002 0.000 0.284 281 Y C 1.908 177.772 175.900 -0.060 0.000 1.154 281 Y CA 2.160 60.211 58.100 -0.081 0.000 1.149 281 Y CB -0.273 38.077 38.460 -0.184 0.000 0.976 281 Y HN 0.325 nan 8.280 nan 0.000 0.505 282 N N -0.812 117.844 118.700 -0.073 0.000 2.573 282 N HA -0.143 4.596 4.740 -0.002 0.000 0.187 282 N C 1.009 176.322 175.510 -0.328 0.000 1.107 282 N CA 0.936 53.859 53.050 -0.211 0.000 0.918 282 N CB -0.368 38.063 38.487 -0.092 0.000 0.966 282 N HN 0.547 nan 8.380 nan 0.000 0.448 283 H N -0.299 118.660 119.070 -0.184 0.000 2.551 283 H HA 0.247 4.802 4.556 -0.002 0.000 0.271 283 H C 0.235 175.452 175.328 -0.185 0.000 0.984 283 H CA -0.116 55.825 56.048 -0.179 0.000 1.164 283 H CB 0.823 30.480 29.762 -0.174 0.000 1.437 283 H HN 0.083 nan 8.280 nan 0.000 0.550 284 L N 1.591 122.721 121.223 -0.154 0.000 2.349 284 L HA 0.156 4.495 4.340 -0.002 0.000 0.275 284 L C 0.228 176.996 176.870 -0.170 0.000 1.115 284 L CA 0.205 54.948 54.840 -0.162 0.000 0.820 284 L CB 1.012 42.933 42.059 -0.230 0.000 1.135 284 L HN 0.015 nan 8.230 nan 0.000 0.445 285 E N 2.239 122.383 120.200 -0.095 0.000 2.795 285 E HA 0.364 4.713 4.350 -0.002 0.000 0.226 285 E C -0.696 175.877 176.600 -0.046 0.000 1.088 285 E CA -0.151 56.204 56.400 -0.074 0.000 0.812 285 E CB 1.599 31.274 29.700 -0.040 0.000 1.328 285 E HN 0.572 nan 8.360 nan 0.000 0.410 286 T N 0.406 114.926 114.554 -0.056 0.000 2.663 286 T HA 0.024 4.373 4.350 -0.002 0.000 0.305 286 T C -1.699 172.994 174.700 -0.011 0.000 1.660 286 T CA -0.801 61.286 62.100 -0.022 0.000 0.976 286 T CB 1.291 70.152 68.868 -0.012 0.000 1.705 286 T HN 0.183 nan 8.240 nan 0.000 0.494 287 D N 1.867 122.281 120.400 0.022 0.000 2.349 287 D HA 0.322 4.961 4.640 -0.002 0.000 0.266 287 D C -0.103 176.243 176.300 0.077 0.000 1.293 287 D CA 0.448 54.483 54.000 0.057 0.000 0.926 287 D CB 0.021 40.868 40.800 0.079 0.000 1.090 287 D HN 0.625 nan 8.370 nan 0.000 0.502 288 K N 1.530 121.978 120.400 0.079 0.000 2.466 288 K HA 0.751 5.070 4.320 -0.002 0.000 0.260 288 K C -1.360 175.369 176.600 0.216 0.000 1.011 288 K CA -1.085 55.280 56.287 0.129 0.000 0.871 288 K CB 2.133 34.658 32.500 0.041 0.000 1.404 288 K HN 0.043 nan 8.250 nan 0.000 0.450 289 D N 0.539 121.098 120.400 0.264 0.000 2.878 289 D HA 0.284 4.924 4.640 -0.002 0.000 0.211 289 D C -2.162 174.053 176.300 -0.141 0.000 1.271 289 D CA -0.547 53.526 54.000 0.122 0.000 0.845 289 D CB 1.949 42.790 40.800 0.069 0.000 1.679 289 D HN 0.483 nan 8.370 nan 0.000 0.536 290 L N 3.231 124.157 121.223 -0.496 0.000 2.319 290 L HA 0.530 4.869 4.340 -0.002 0.000 0.281 290 L C -0.926 175.657 176.870 -0.479 0.000 1.005 290 L CA -0.470 53.905 54.840 -0.776 0.000 0.828 290 L CB 1.065 42.178 42.059 -1.576 0.000 1.227 290 L HN 0.153 nan 8.230 nan 0.000 0.415 291 K N 4.714 124.895 120.400 -0.364 0.000 2.276 291 K HA 0.451 4.770 4.320 -0.002 0.000 0.285 291 K C -0.986 175.256 176.600 -0.596 0.000 1.062 291 K CA -0.409 55.644 56.287 -0.390 0.000 0.918 291 K CB 1.749 34.188 32.500 -0.102 0.000 1.055 291 K HN 0.419 nan 8.250 nan 0.000 0.477 292 V N 4.785 124.329 119.914 -0.617 0.000 2.370 292 V HA 0.268 4.387 4.120 -0.002 0.000 0.283 292 V C -0.919 174.826 176.094 -0.582 0.000 1.023 292 V CA -0.830 61.212 62.300 -0.430 0.000 0.857 292 V CB 0.483 32.214 31.823 -0.153 0.000 0.985 292 V HN 0.508 nan 8.190 nan 0.000 0.443 293 Y N 4.298 124.608 120.300 0.015 0.000 2.464 293 Y HA 0.441 4.990 4.550 -0.001 0.000 0.326 293 Y C 1.132 177.095 175.900 0.106 0.000 0.969 293 Y CA -0.911 57.242 58.100 0.087 0.000 1.270 293 Y CB 1.147 39.649 38.460 0.069 0.000 1.103 293 Y HN 0.606 nan 8.280 nan 0.000 0.491 294 R N 1.555 122.101 120.500 0.077 0.000 2.113 294 R HA -0.222 4.117 4.340 -0.002 0.000 0.244 294 R C 0.365 176.489 176.300 -0.294 0.000 1.142 294 R CA 2.070 58.037 56.100 -0.223 0.000 0.953 294 R CB -0.591 29.366 30.300 -0.572 0.000 0.860 294 R HN 0.703 nan 8.270 nan 0.000 0.438 295 Y N -1.337 119.101 120.300 0.230 0.000 2.461 295 Y HA 0.295 4.844 4.550 -0.002 0.000 0.277 295 Y C -0.249 175.584 175.900 -0.111 0.000 1.182 295 Y CA -0.517 57.619 58.100 0.060 0.000 1.276 295 Y CB 0.049 38.497 38.460 -0.019 0.000 1.087 295 Y HN -0.125 nan 8.280 nan 0.000 0.519 296 F N -0.879 119.172 119.950 0.169 0.000 2.556 296 F HA 0.704 5.230 4.527 -0.002 0.000 0.327 296 F C 0.936 176.786 175.800 0.084 0.000 1.059 296 F CA -1.081 56.987 58.000 0.112 0.000 0.953 296 F CB 1.341 40.382 39.000 0.068 0.000 1.227 296 F HN -0.107 nan 8.300 nan 0.000 0.478 297 G N -1.009 107.925 108.800 0.223 0.000 3.175 297 G HA2 0.163 4.122 3.960 -0.002 0.000 0.153 297 G HA3 0.163 4.122 3.960 -0.002 0.000 0.153 297 G C -1.322 173.585 174.900 0.011 0.000 1.216 297 G CA -0.420 44.757 45.100 0.127 0.000 0.943 297 G HN 0.580 nan 8.290 nan 0.000 0.611 298 H N 1.415 120.380 119.070 -0.176 0.000 3.092 298 H HA 0.390 4.945 4.556 -0.001 0.000 0.263 298 H C 0.241 175.426 175.328 -0.239 0.000 1.611 298 H CA 0.309 56.090 56.048 -0.444 0.000 1.457 298 H CB -0.589 29.006 29.762 -0.279 0.000 1.731 298 H HN 0.551 nan 8.280 nan 0.000 0.532 299 E N 2.134 122.184 120.200 -0.249 0.000 2.442 299 E HA 0.075 4.424 4.350 -0.002 0.000 0.278 299 E C -1.240 175.492 176.600 0.219 0.000 1.082 299 E CA -1.144 55.298 56.400 0.069 0.000 0.861 299 E CB 0.543 30.349 29.700 0.177 0.000 1.462 299 E HN 0.192 nan 8.360 nan 0.000 0.458 300 F N 1.938 121.971 119.950 0.138 0.000 2.541 300 F HA 0.351 4.877 4.527 -0.001 0.000 0.378 300 F C -0.403 175.419 175.800 0.037 0.000 1.068 300 F CA -0.114 57.953 58.000 0.111 0.000 1.199 300 F CB 0.301 39.352 39.000 0.083 0.000 1.091 300 F HN 0.297 nan 8.300 nan 0.000 0.555 301 I N 9.975 130.048 120.570 -0.829 0.000 2.337 301 I HA 0.186 4.355 4.170 -0.002 0.000 0.285 301 I C -1.709 173.651 176.117 -1.262 0.000 1.041 301 I CA -1.842 58.788 61.300 -1.117 0.000 1.199 301 I CB 1.155 38.513 38.000 -1.069 0.000 1.370 301 I HN 0.508 nan 8.210 nan 0.000 0.470 302 P HA -0.299 nan 4.420 nan 0.000 0.217 302 P C 1.614 178.676 177.300 -0.396 0.000 1.162 302 P CA 1.744 64.501 63.100 -0.573 0.000 0.901 302 P CB 0.311 31.929 31.700 -0.137 0.000 0.793 303 A N -1.651 120.926 122.820 -0.406 0.000 1.940 303 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 303 A C 2.115 179.605 177.584 -0.156 0.000 1.176 303 A CA 1.575 53.488 52.037 -0.206 0.000 0.631 303 A CB -1.823 17.116 19.000 -0.102 0.000 0.814 303 A HN 0.176 nan 8.150 nan 0.000 0.446 304 F N 0.267 119.900 119.950 -0.527 0.000 2.325 304 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 304 F C 2.250 177.940 175.800 -0.184 0.000 1.090 304 F CA 1.718 59.543 58.000 -0.292 0.000 1.392 304 F CB -0.272 38.476 39.000 -0.421 0.000 1.053 304 F HN 0.306 nan 8.300 nan 0.000 0.521 305 Q N 0.086 119.704 119.800 -0.303 0.000 2.124 305 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 305 Q C 2.009 177.909 176.000 -0.168 0.000 0.977 305 Q CA 2.518 58.203 55.803 -0.197 0.000 0.850 305 Q CB -0.693 28.042 28.738 -0.005 0.000 0.901 305 Q HN 0.359 nan 8.270 nan 0.000 0.429 306 T N 0.846 115.323 114.554 -0.128 0.000 2.777 306 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 306 T C 1.353 176.004 174.700 -0.082 0.000 1.040 306 T CA 1.255 63.319 62.100 -0.059 0.000 1.141 306 T CB -0.160 68.698 68.868 -0.017 0.000 0.868 306 T HN 0.320 nan 8.240 nan 0.000 0.444 307 E N 1.367 121.469 120.200 -0.164 0.000 2.051 307 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 307 E C 2.191 178.662 176.600 -0.216 0.000 0.991 307 E CA 1.035 57.337 56.400 -0.164 0.000 0.799 307 E CB -0.265 29.311 29.700 -0.207 0.000 0.748 307 E HN 0.478 nan 8.360 nan 0.000 0.449 308 K N 0.878 120.991 120.400 -0.478 0.000 2.009 308 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 308 K C 2.404 179.023 176.600 0.032 0.000 1.049 308 K CA 1.016 57.115 56.287 -0.314 0.000 0.929 308 K CB -0.165 32.102 32.500 -0.388 0.000 0.714 308 K HN 0.037 nan 8.250 nan 0.000 0.440 309 L N 0.577 121.828 121.223 0.046 0.000 2.046 309 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 309 L C 2.509 179.481 176.870 0.169 0.000 1.077 309 L CA 1.211 56.141 54.840 0.150 0.000 0.747 309 L CB -0.355 41.761 42.059 0.094 0.000 0.896 309 L HN 0.194 nan 8.230 nan 0.000 0.432 310 S N -0.359 115.413 115.700 0.120 0.000 2.368 310 S HA -0.183 4.286 4.470 -0.002 0.000 0.224 310 S C 1.786 176.481 174.600 0.158 0.000 1.029 310 S CA 1.284 59.556 58.200 0.120 0.000 0.988 310 S CB -0.391 62.864 63.200 0.091 0.000 0.838 310 S HN 0.349 nan 8.310 nan 0.000 0.462 311 F N 2.371 122.350 119.950 0.048 0.000 2.102 311 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 311 F C 1.825 177.732 175.800 0.179 0.000 1.105 311 F CA 1.357 59.428 58.000 0.118 0.000 1.239 311 F CB -0.308 38.733 39.000 0.068 0.000 0.991 311 F HN 0.083 nan 8.300 nan 0.000 0.474 312 L N -0.183 121.203 121.223 0.272 0.000 2.093 312 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 312 L C 2.569 179.557 176.870 0.195 0.000 1.085 312 L CA 1.252 56.187 54.840 0.160 0.000 0.755 312 L CB -0.941 41.151 42.059 0.056 0.000 0.904 312 L HN 0.242 nan 8.230 nan 0.000 0.435 313 Q N 0.317 120.250 119.800 0.221 0.000 2.050 313 Q HA -0.273 4.066 4.340 -0.002 0.000 0.202 313 Q C 2.283 178.312 176.000 0.048 0.000 0.980 313 Q CA 1.831 57.746 55.803 0.186 0.000 0.840 313 Q CB -0.118 28.710 28.738 0.151 0.000 0.898 313 Q HN 0.424 nan 8.270 nan 0.000 0.424 314 K N -0.108 120.259 120.400 -0.055 0.000 2.057 314 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 314 K C 1.669 178.076 176.600 -0.322 0.000 1.049 314 K CA 1.423 57.577 56.287 -0.221 0.000 0.931 314 K CB -0.027 32.258 32.500 -0.358 0.000 0.714 314 K HN 0.324 nan 8.250 nan 0.000 0.440 315 H N -0.644 118.308 119.070 -0.197 0.000 2.547 315 H HA 0.103 4.658 4.556 -0.002 0.000 0.272 315 H C 1.738 177.030 175.328 -0.059 0.000 0.971 315 H CA 0.978 56.914 56.048 -0.187 0.000 1.245 315 H CB 0.525 30.063 29.762 -0.374 0.000 1.440 315 H HN 0.219 nan 8.280 nan 0.000 0.540 316 L N -1.166 120.128 121.223 0.120 0.000 2.738 316 L HA 0.027 4.366 4.340 -0.002 0.000 0.175 316 L C 2.108 179.073 176.870 0.158 0.000 1.125 316 L CA 0.024 54.969 54.840 0.174 0.000 0.857 316 L CB -0.191 42.039 42.059 0.285 0.000 1.300 316 L HN -0.011 nan 8.230 nan 0.000 0.499 317 L N 0.761 122.095 121.223 0.185 0.000 1.994 317 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 317 L C 1.475 178.363 176.870 0.029 0.000 1.071 317 L CA 1.913 56.787 54.840 0.056 0.000 0.745 317 L CB -0.253 41.816 42.059 0.018 0.000 0.892 317 L HN 0.137 nan 8.230 nan 0.000 0.431 318 L N -0.381 120.859 121.223 0.029 0.000 3.001 318 L HA 0.280 4.619 4.340 -0.002 0.000 0.234 318 L C 0.280 177.146 176.870 -0.007 0.000 1.321 318 L CA -0.152 54.691 54.840 0.004 0.000 1.138 318 L CB -0.851 41.207 42.059 -0.003 0.000 1.503 318 L HN 0.292 nan 8.230 nan 0.000 0.487 319 S N -2.516 113.188 115.700 0.007 0.000 2.794 319 S HA 0.849 5.318 4.470 -0.002 0.000 0.299 319 S C -0.222 174.387 174.600 0.014 0.000 1.179 319 S CA -0.333 57.867 58.200 0.000 0.000 0.838 319 S CB 2.662 65.856 63.200 -0.010 0.000 1.206 319 S HN 0.136 nan 8.310 nan 0.000 0.523 320 T N 0.000 114.559 114.554 0.008 0.000 3.816 320 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 320 T CA 0.000 62.106 62.100 0.010 0.000 1.349 320 T CB 0.000 68.888 68.868 0.033 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658