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 1e6j_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAI TAASLGQKVT ITCSASSSVS YMHWYQQKSG TSPKPWIYEI DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAAIYYCQQW NYPFTFGSGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VCFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TCEATHKTST DATA SEQUENCE SPIVKSFNRN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 I N 3.571 124.124 120.570 -0.030 0.000 2.618 2 I HA 0.103 4.272 4.170 -0.001 0.000 0.284 2 I C -0.224 175.886 176.117 -0.012 0.000 1.146 2 I CA -0.016 61.273 61.300 -0.017 0.000 1.425 2 I CB 1.082 39.066 38.000 -0.026 0.000 1.383 2 I HN 0.005 nan 8.210 nan 0.000 0.562 3 V N 7.814 127.734 119.914 0.008 0.000 2.540 3 V HA 0.393 4.513 4.120 -0.001 0.000 0.302 3 V C -0.049 176.066 176.094 0.036 0.000 1.035 3 V CA -0.645 61.668 62.300 0.022 0.000 0.873 3 V CB 1.910 33.749 31.823 0.027 0.000 0.992 3 V HN 0.445 nan 8.190 nan 0.000 0.428 4 L N 4.864 126.114 121.223 0.045 0.000 2.276 4 L HA 0.539 4.879 4.340 -0.001 0.000 0.286 4 L C 0.198 177.117 176.870 0.081 0.000 1.024 4 L CA -0.317 54.557 54.840 0.057 0.000 0.826 4 L CB 1.680 43.761 42.059 0.036 0.000 1.211 4 L HN 0.767 nan 8.230 nan 0.000 0.422 5 T N -0.173 114.431 114.554 0.085 0.000 2.770 5 T HA 0.458 4.808 4.350 -0.001 0.000 0.297 5 T C -0.243 174.525 174.700 0.113 0.000 0.997 5 T CA -0.855 61.300 62.100 0.092 0.000 0.949 5 T CB 1.249 70.161 68.868 0.074 0.000 0.941 5 T HN 0.483 nan 8.240 nan 0.000 0.457 6 Q N 2.066 121.944 119.800 0.130 0.000 2.230 6 Q HA 0.671 5.011 4.340 -0.001 0.000 0.248 6 Q C -0.295 175.780 176.000 0.126 0.000 0.915 6 Q CA -0.862 55.039 55.803 0.162 0.000 0.900 6 Q CB 1.659 30.517 28.738 0.200 0.000 1.229 6 Q HN 0.951 nan 8.270 nan 0.000 0.439 7 S N 0.353 116.131 115.700 0.129 0.000 2.537 7 S HA 0.606 5.076 4.470 -0.001 0.000 0.270 7 S C -2.859 171.787 174.600 0.077 0.000 1.142 7 S CA -1.393 56.859 58.200 0.087 0.000 0.870 7 S CB 1.729 64.972 63.200 0.072 0.000 1.112 7 S HN 0.371 nan 8.310 nan 0.000 0.466 8 P HA 0.326 nan 4.420 nan 0.000 0.272 8 P C 0.760 178.086 177.300 0.043 0.000 1.240 8 P CA -0.334 62.790 63.100 0.040 0.000 0.791 8 P CB 0.649 32.364 31.700 0.025 0.000 0.978 9 A N 1.901 124.741 122.820 0.034 0.000 1.968 9 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 9 A C 1.251 178.846 177.584 0.020 0.000 1.169 9 A CA 1.167 53.222 52.037 0.029 0.000 0.638 9 A CB -0.537 18.476 19.000 0.023 0.000 0.812 9 A HN 0.656 nan 8.150 nan 0.000 0.446 10 I N -1.985 118.595 120.570 0.017 0.000 2.710 10 I HA 0.481 4.651 4.170 -0.001 0.000 0.290 10 I C -1.410 174.719 176.117 0.020 0.000 1.318 10 I CA -0.196 61.115 61.300 0.017 0.000 1.045 10 I CB 2.139 40.143 38.000 0.007 0.000 1.307 10 I HN 0.020 nan 8.210 nan 0.000 0.424 11 T N 5.183 119.754 114.554 0.029 0.000 2.932 11 T HA 0.793 5.142 4.350 -0.001 0.000 0.318 11 T C -1.658 173.070 174.700 0.046 0.000 1.265 11 T CA -0.186 61.931 62.100 0.030 0.000 1.036 11 T CB 1.514 70.393 68.868 0.017 0.000 1.209 11 T HN 0.838 nan 8.240 nan 0.000 0.484 12 A N 2.366 125.221 122.820 0.059 0.000 2.303 12 A HA 0.904 5.224 4.320 -0.001 0.000 0.320 12 A C -0.035 177.583 177.584 0.056 0.000 1.192 12 A CA -0.383 51.704 52.037 0.083 0.000 0.821 12 A CB 0.795 19.884 19.000 0.149 0.000 1.188 12 A HN 1.272 nan 8.150 nan 0.000 0.492 13 A N 1.960 124.800 122.820 0.034 0.000 2.340 13 A HA 0.771 5.091 4.320 -0.001 0.000 0.331 13 A C 0.224 177.808 177.584 0.000 0.000 1.140 13 A CA -0.470 51.572 52.037 0.008 0.000 0.801 13 A CB 0.886 19.875 19.000 -0.018 0.000 1.234 13 A HN 0.905 nan 8.150 nan 0.000 0.469 14 S N 1.204 116.899 115.700 -0.008 0.000 2.586 14 S HA 0.431 4.901 4.470 -0.001 0.000 0.274 14 S C 0.141 174.721 174.600 -0.033 0.000 1.281 14 S CA -0.578 57.609 58.200 -0.022 0.000 1.035 14 S CB 0.530 63.720 63.200 -0.017 0.000 0.962 14 S HN 0.543 nan 8.310 nan 0.000 0.512 15 L N 2.653 123.852 121.223 -0.040 0.000 2.628 15 L HA 0.206 4.546 4.340 -0.001 0.000 0.274 15 L C 1.551 178.396 176.870 -0.042 0.000 1.209 15 L CA 0.634 55.449 54.840 -0.042 0.000 0.930 15 L CB -0.869 41.164 42.059 -0.042 0.000 1.183 15 L HN 1.130 nan 8.230 nan 0.000 0.492 16 G N 1.769 110.540 108.800 -0.049 0.000 2.284 16 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 16 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 16 G C 0.312 175.180 174.900 -0.052 0.000 1.009 16 G CA -0.423 44.648 45.100 -0.049 0.000 0.625 16 G HN 0.572 nan 8.290 nan 0.000 0.501 17 Q N 0.866 120.636 119.800 -0.050 0.000 2.432 17 Q HA 0.342 4.682 4.340 -0.001 0.000 0.264 17 Q C 0.288 176.247 176.000 -0.067 0.000 1.035 17 Q CA 0.244 56.018 55.803 -0.049 0.000 0.908 17 Q CB 0.693 29.408 28.738 -0.039 0.000 1.280 17 Q HN 0.256 nan 8.270 nan 0.000 0.455 18 K N 2.444 122.806 120.400 -0.063 0.000 2.285 18 K HA 0.232 4.552 4.320 -0.001 0.000 0.286 18 K C -1.248 175.305 176.600 -0.077 0.000 1.072 18 K CA -0.204 56.037 56.287 -0.076 0.000 0.913 18 K CB 0.492 32.955 32.500 -0.062 0.000 1.067 18 K HN 0.367 nan 8.250 nan 0.000 0.479 19 V N 3.109 122.961 119.914 -0.104 0.000 2.612 19 V HA 0.431 4.550 4.120 -0.001 0.000 0.301 19 V C -0.134 175.891 176.094 -0.114 0.000 1.046 19 V CA -0.643 61.594 62.300 -0.104 0.000 0.946 19 V CB 1.809 33.556 31.823 -0.127 0.000 1.003 19 V HN 0.807 nan 8.190 nan 0.000 0.459 20 T N 5.048 119.544 114.554 -0.097 0.000 3.170 20 T HA 0.502 4.852 4.350 -0.001 0.000 0.315 20 T C -0.529 174.123 174.700 -0.079 0.000 0.967 20 T CA -0.236 61.807 62.100 -0.095 0.000 1.024 20 T CB 0.826 69.658 68.868 -0.060 0.000 1.018 20 T HN 0.689 nan 8.240 nan 0.000 0.449 21 I N 0.861 121.360 120.570 -0.118 0.000 2.525 21 I HA 0.896 5.066 4.170 -0.001 0.000 0.301 21 I C 0.139 176.275 176.117 0.032 0.000 0.992 21 I CA -0.763 60.507 61.300 -0.049 0.000 1.162 21 I CB 2.055 40.010 38.000 -0.075 0.000 1.332 21 I HN 0.579 nan 8.210 nan 0.000 0.458 22 T N 1.798 116.441 114.554 0.147 0.000 2.930 22 T HA 0.601 4.950 4.350 -0.001 0.000 0.290 22 T C -0.765 174.153 174.700 0.364 0.000 1.052 22 T CA -0.778 61.472 62.100 0.249 0.000 1.017 22 T CB 1.635 70.595 68.868 0.153 0.000 1.137 22 T HN 0.902 nan 8.240 nan 0.000 0.511 23 C N 1.555 121.093 119.300 0.396 0.000 2.535 23 C HA 0.817 5.277 4.460 -0.001 0.000 0.319 23 C C -0.274 174.857 174.990 0.234 0.000 1.171 23 C CA -0.347 58.852 59.018 0.302 0.000 1.394 23 C CB 0.664 28.544 27.740 0.233 0.000 1.990 23 C HN 1.044 nan 8.230 nan 0.000 0.466 24 S N 3.977 119.773 115.700 0.161 0.000 2.498 24 S HA 0.783 5.253 4.470 -0.001 0.000 0.317 24 S C -0.109 174.556 174.600 0.108 0.000 1.090 24 S CA -0.095 58.181 58.200 0.127 0.000 1.089 24 S CB 0.937 64.192 63.200 0.091 0.000 0.997 24 S HN 1.351 nan 8.310 nan 0.000 0.470 25 A N 3.164 126.054 122.820 0.117 0.000 2.293 25 A HA 0.569 4.889 4.320 -0.001 0.000 0.302 25 A C 1.284 178.906 177.584 0.063 0.000 1.119 25 A CA -0.112 51.979 52.037 0.089 0.000 0.823 25 A CB 0.527 19.596 19.000 0.115 0.000 1.097 25 A HN 1.215 nan 8.150 nan 0.000 0.491 26 S N 0.518 116.245 115.700 0.046 0.000 2.423 26 S HA 0.058 4.528 4.470 -0.001 0.000 0.231 26 S C 0.756 175.375 174.600 0.031 0.000 1.014 26 S CA 0.908 59.128 58.200 0.034 0.000 0.965 26 S CB -0.585 62.630 63.200 0.024 0.000 0.785 26 S HN 1.723 nan 8.310 nan 0.000 0.495 27 S N -0.219 115.503 115.700 0.036 0.000 2.579 27 S HA 0.639 5.108 4.470 -0.001 0.000 0.272 27 S C -0.574 174.056 174.600 0.050 0.000 1.141 27 S CA -0.835 57.386 58.200 0.034 0.000 0.843 27 S CB 1.382 64.597 63.200 0.025 0.000 1.122 27 S HN 0.121 nan 8.310 nan 0.000 0.468 28 S N 0.384 116.111 115.700 0.045 0.000 2.554 28 S HA 0.378 4.848 4.470 -0.001 0.000 0.290 28 S C -0.232 174.417 174.600 0.083 0.000 1.309 28 S CA -0.285 57.950 58.200 0.057 0.000 1.047 28 S CB 0.522 63.737 63.200 0.026 0.000 0.828 28 S HN 0.965 nan 8.310 nan 0.000 0.509 29 V N 2.382 122.366 119.914 0.116 0.000 2.888 29 V HA 0.308 4.427 4.120 -0.001 0.000 0.309 29 V C 0.676 176.786 176.094 0.027 0.000 1.114 29 V CA -0.478 61.902 62.300 0.134 0.000 0.940 29 V CB 2.313 34.224 31.823 0.146 0.000 1.021 29 V HN 0.923 nan 8.190 nan 0.000 0.426 30 S N 3.807 119.428 115.700 -0.132 0.000 2.345 30 S HA 0.053 4.523 4.470 -0.001 0.000 0.220 30 S C -0.101 173.904 174.600 -0.992 0.000 1.031 30 S CA 1.616 59.416 58.200 -0.667 0.000 0.996 30 S CB -0.132 62.488 63.200 -0.967 0.000 0.882 30 S HN 0.688 nan 8.310 nan 0.000 0.445 31 Y N -1.119 118.708 120.300 -0.788 0.000 2.665 31 Y HA 0.734 5.284 4.550 -0.001 0.000 0.336 31 Y C -0.367 175.186 175.900 -0.579 0.000 1.085 31 Y CA -1.301 56.443 58.100 -0.594 0.000 1.096 31 Y CB 1.141 39.196 38.460 -0.676 0.000 1.301 31 Y HN -0.001 nan 8.280 nan 0.000 0.493 32 M N 0.660 119.989 119.600 -0.451 0.000 2.433 32 M HA 0.473 4.953 4.480 -0.001 0.000 0.290 32 M C -1.859 174.238 176.300 -0.339 0.000 1.173 32 M CA -0.408 54.531 55.300 -0.601 0.000 0.905 32 M CB 1.600 33.545 32.600 -1.091 0.000 1.692 32 M HN 0.634 nan 8.290 nan 0.000 0.462 33 H N 1.146 120.069 119.070 -0.245 0.000 2.651 33 H HA 0.629 5.184 4.556 -0.001 0.000 0.353 33 H C -1.610 173.476 175.328 -0.404 0.000 1.178 33 H CA -0.468 55.474 56.048 -0.177 0.000 1.224 33 H CB 1.170 30.872 29.762 -0.101 0.000 1.702 33 H HN 0.766 nan 8.280 nan 0.000 0.550 34 W N 0.967 122.252 121.300 -0.024 0.000 2.998 34 W HA 0.416 5.076 4.660 -0.000 0.000 0.335 34 W C -1.198 175.248 176.519 -0.120 0.000 1.110 34 W CA -0.502 56.873 57.345 0.050 0.000 1.230 34 W CB 1.217 30.774 29.460 0.162 0.000 1.405 34 W HN 0.369 nan 8.180 nan 0.000 0.493 35 Y N 1.293 121.899 120.300 0.510 0.000 2.499 35 Y HA 0.434 4.983 4.550 -0.001 0.000 0.347 35 Y C -0.098 175.846 175.900 0.074 0.000 0.987 35 Y CA -1.320 56.968 58.100 0.313 0.000 1.044 35 Y CB 2.338 40.976 38.460 0.296 0.000 1.245 35 Y HN 0.281 nan 8.280 nan 0.000 0.461 36 Q N 2.760 122.507 119.800 -0.088 0.000 2.333 36 Q HA 0.427 4.767 4.340 -0.001 0.000 0.267 36 Q C -1.650 174.125 176.000 -0.375 0.000 1.012 36 Q CA -0.821 54.542 55.803 -0.733 0.000 0.824 36 Q CB 2.186 30.010 28.738 -1.524 0.000 1.290 36 Q HN 0.845 nan 8.270 nan 0.000 0.449 37 Q N 3.196 122.791 119.800 -0.342 0.000 2.347 37 Q HA 0.458 4.798 4.340 -0.001 0.000 0.271 37 Q C -1.660 174.239 176.000 -0.169 0.000 1.064 37 Q CA -0.597 55.114 55.803 -0.152 0.000 0.800 37 Q CB 1.967 30.718 28.738 0.021 0.000 1.304 37 Q HN 0.523 nan 8.270 nan 0.000 0.438 38 K N 1.052 121.382 120.400 -0.117 0.000 2.259 38 K HA 0.364 4.684 4.320 -0.001 0.000 0.249 38 K C -0.729 175.843 176.600 -0.046 0.000 0.942 38 K CA -0.780 55.455 56.287 -0.086 0.000 0.816 38 K CB 1.880 34.330 32.500 -0.084 0.000 1.155 38 K HN 0.795 nan 8.250 nan 0.000 0.428 39 S N 0.512 116.194 115.700 -0.029 0.000 2.737 39 S HA 0.146 4.615 4.470 -0.001 0.000 0.315 39 S C 1.030 175.621 174.600 -0.015 0.000 1.236 39 S CA 0.273 58.465 58.200 -0.013 0.000 1.093 39 S CB -0.213 62.986 63.200 -0.001 0.000 0.832 39 S HN 0.971 nan 8.310 nan 0.000 0.507 40 G N 2.089 110.880 108.800 -0.016 0.000 2.132 40 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.234 40 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.234 40 G C 0.128 175.015 174.900 -0.021 0.000 0.989 40 G CA 0.160 45.250 45.100 -0.017 0.000 0.676 40 G HN 1.784 nan 8.290 nan 0.000 0.522 41 T N -2.333 112.204 114.554 -0.028 0.000 2.896 41 T HA 0.731 5.081 4.350 -0.001 0.000 0.297 41 T C 0.073 174.749 174.700 -0.038 0.000 1.108 41 T CA 0.158 62.241 62.100 -0.028 0.000 1.004 41 T CB 1.809 70.663 68.868 -0.022 0.000 1.159 41 T HN 0.685 nan 8.240 nan 0.000 0.499 42 S N 3.385 119.064 115.700 -0.034 0.000 2.562 42 S HA 0.339 4.809 4.470 -0.001 0.000 0.281 42 S C -2.046 172.530 174.600 -0.040 0.000 1.333 42 S CA -0.765 57.406 58.200 -0.047 0.000 1.052 42 S CB -0.265 62.917 63.200 -0.031 0.000 0.884 42 S HN 0.741 nan 8.310 nan 0.000 0.506 43 P HA 0.161 nan 4.420 nan 0.000 0.268 43 P C -0.960 176.379 177.300 0.065 0.000 1.205 43 P CA -0.221 62.856 63.100 -0.037 0.000 0.771 43 P CB 0.466 32.075 31.700 -0.151 0.000 0.858 44 K N 3.659 124.149 120.400 0.150 0.000 2.182 44 K HA 0.465 4.785 4.320 -0.001 0.000 0.262 44 K C -2.504 174.376 176.600 0.466 0.000 0.957 44 K CA -2.299 54.147 56.287 0.265 0.000 0.842 44 K CB 0.875 33.524 32.500 0.249 0.000 1.099 44 K HN 0.262 nan 8.250 nan 0.000 0.438 45 P HA -0.048 nan 4.420 nan 0.000 0.271 45 P C -0.367 176.997 177.300 0.106 0.000 1.226 45 P CA 0.006 63.243 63.100 0.228 0.000 0.765 45 P CB 0.466 32.283 31.700 0.194 0.000 0.835 46 W N 4.440 125.554 121.300 -0.311 0.000 3.033 46 W HA 0.296 4.955 4.660 -0.001 0.000 0.250 46 W C -0.129 176.168 176.519 -0.370 0.000 1.105 46 W CA 0.172 57.345 57.345 -0.287 0.000 1.655 46 W CB 0.592 29.958 29.460 -0.157 0.000 1.001 46 W HN 0.162 nan 8.180 nan 0.000 0.653 47 I N 0.676 121.154 120.570 -0.153 0.000 2.569 47 I HA 0.218 4.387 4.170 -0.001 0.000 0.290 47 I C -1.311 174.753 176.117 -0.089 0.000 1.088 47 I CA -0.954 60.262 61.300 -0.140 0.000 1.047 47 I CB 2.000 40.105 38.000 0.175 0.000 1.237 47 I HN -0.270 nan 8.210 nan 0.000 0.421 48 Y N 2.354 122.701 120.300 0.078 0.000 2.534 48 Y HA 0.304 4.853 4.550 -0.000 0.000 0.329 48 Y C 0.584 176.617 175.900 0.222 0.000 1.154 48 Y CA -1.605 56.569 58.100 0.122 0.000 1.192 48 Y CB 0.559 39.000 38.460 -0.033 0.000 1.275 48 Y HN 0.514 nan 8.280 nan 0.000 0.491 49 E N 1.855 122.332 120.200 0.461 0.000 2.024 49 E HA -0.294 4.056 4.350 -0.001 0.000 0.171 49 E C 0.232 176.969 176.600 0.229 0.000 1.417 49 E CA 1.152 57.637 56.400 0.142 0.000 0.650 49 E CB -1.436 28.174 29.700 -0.150 0.000 1.044 49 E HN 0.721 nan 8.360 nan 0.000 0.308 50 I N -2.763 117.970 120.570 0.271 0.000 4.381 50 I HA -0.512 3.658 4.170 -0.001 0.000 0.070 50 I C 1.464 177.760 176.117 0.297 0.000 0.586 50 I CA 2.130 63.625 61.300 0.325 0.000 1.055 50 I CB -1.501 36.712 38.000 0.356 0.000 0.943 50 I HN 0.533 nan 8.210 nan 0.000 0.171 51 S N -0.700 115.129 115.700 0.215 0.000 2.733 51 S HA 0.323 4.793 4.470 -0.001 0.000 0.247 51 S C 0.214 174.875 174.600 0.102 0.000 1.043 51 S CA -0.565 57.724 58.200 0.149 0.000 1.066 51 S CB 0.358 63.631 63.200 0.122 0.000 1.045 51 S HN 0.351 nan 8.310 nan 0.000 0.586 52 K N 2.280 122.750 120.400 0.116 0.000 2.285 52 K HA 0.430 4.750 4.320 -0.001 0.000 0.286 52 K C -0.578 176.025 176.600 0.005 0.000 1.072 52 K CA -0.250 56.088 56.287 0.086 0.000 0.913 52 K CB 0.881 33.467 32.500 0.142 0.000 1.067 52 K HN 0.309 nan 8.250 nan 0.000 0.479 53 L N 2.820 124.009 121.223 -0.056 0.000 2.426 53 L HA 0.188 4.528 4.340 -0.001 0.000 0.271 53 L C 0.785 177.507 176.870 -0.246 0.000 1.169 53 L CA -0.360 54.363 54.840 -0.194 0.000 0.836 53 L CB 0.775 42.732 42.059 -0.169 0.000 1.112 53 L HN 0.734 nan 8.230 nan 0.000 0.465 54 A N 2.502 125.043 122.820 -0.465 0.000 2.250 54 A HA 0.453 4.772 4.320 -0.001 0.000 0.283 54 A C 0.206 177.627 177.584 -0.271 0.000 1.206 54 A CA -0.429 51.358 52.037 -0.417 0.000 0.840 54 A CB 0.344 18.970 19.000 -0.624 0.000 1.220 54 A HN 0.674 nan 8.150 nan 0.000 0.505 55 S N -0.639 114.974 115.700 -0.144 0.000 2.531 55 S HA 0.440 4.910 4.470 -0.001 0.000 0.279 55 S C 1.205 175.707 174.600 -0.163 0.000 1.305 55 S CA 0.668 58.805 58.200 -0.106 0.000 1.058 55 S CB 0.586 63.771 63.200 -0.025 0.000 0.899 55 S HN 2.116 nan 8.310 nan 0.000 0.493 56 G N 1.871 110.584 108.800 -0.145 0.000 2.179 56 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 56 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 56 G C 0.103 174.858 174.900 -0.241 0.000 0.977 56 G CA -0.029 44.993 45.100 -0.130 0.000 0.641 56 G HN 0.704 nan 8.290 nan 0.000 0.533 57 V N 2.300 121.944 119.914 -0.451 0.000 2.488 57 V HA 0.394 4.513 4.120 -0.001 0.000 0.277 57 V C -1.207 174.761 176.094 -0.210 0.000 1.046 57 V CA -1.209 60.677 62.300 -0.690 0.000 0.986 57 V CB 1.145 32.268 31.823 -1.166 0.000 0.989 57 V HN 0.158 nan 8.190 nan 0.000 0.475 58 P HA 0.127 nan 4.420 nan 0.000 0.268 58 P C 0.674 178.072 177.300 0.163 0.000 1.204 58 P CA -0.023 63.180 63.100 0.172 0.000 0.768 58 P CB 0.790 32.668 31.700 0.296 0.000 0.842 59 A N 4.589 127.445 122.820 0.060 0.000 2.076 59 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 59 A C 1.913 179.510 177.584 0.022 0.000 1.160 59 A CA 1.450 53.507 52.037 0.033 0.000 0.653 59 A CB -0.845 18.159 19.000 0.006 0.000 0.801 59 A HN 0.692 nan 8.150 nan 0.000 0.455 60 R N -1.928 118.559 120.500 -0.022 0.000 2.241 60 R HA -0.002 4.338 4.340 -0.001 0.000 0.224 60 R C -0.346 175.840 176.300 -0.190 0.000 1.101 60 R CA 0.445 56.463 56.100 -0.138 0.000 0.995 60 R CB -0.529 29.632 30.300 -0.231 0.000 0.870 60 R HN 0.354 nan 8.270 nan 0.000 0.463 61 F N 1.735 121.684 119.950 -0.002 0.000 2.371 61 F HA 0.311 4.838 4.527 -0.001 0.000 0.329 61 F C 0.664 176.438 175.800 -0.043 0.000 1.107 61 F CA -0.032 57.967 58.000 -0.003 0.000 1.137 61 F CB 1.596 40.631 39.000 0.058 0.000 1.214 61 F HN 0.111 nan 8.300 nan 0.000 0.536 62 S N 0.266 116.060 115.700 0.158 0.000 2.567 62 S HA 0.865 5.335 4.470 -0.001 0.000 0.270 62 S C -0.842 173.767 174.600 0.015 0.000 1.152 62 S CA -0.763 57.474 58.200 0.061 0.000 0.835 62 S CB 1.480 64.695 63.200 0.025 0.000 1.115 62 S HN 0.993 nan 8.310 nan 0.000 0.459 63 G N 0.009 108.830 108.800 0.035 0.000 2.642 63 G HA2 0.871 4.830 3.960 -0.001 0.000 0.293 63 G HA3 0.871 4.830 3.960 -0.001 0.000 0.293 63 G C -0.804 174.167 174.900 0.118 0.000 1.341 63 G CA -0.345 44.788 45.100 0.054 0.000 0.916 63 G HN 1.864 nan 8.290 nan 0.000 0.474 64 S N -1.766 114.044 115.700 0.183 0.000 2.656 64 S HA 0.922 5.391 4.470 -0.001 0.000 0.265 64 S C -0.093 174.628 174.600 0.201 0.000 1.132 64 S CA 0.201 58.499 58.200 0.163 0.000 0.819 64 S CB 1.299 64.544 63.200 0.075 0.000 1.119 64 S HN 2.743 nan 8.310 nan 0.000 0.476 65 G N -0.155 108.676 108.800 0.053 0.000 2.408 65 G HA2 0.489 4.449 3.960 -0.001 0.000 0.682 65 G HA3 0.489 4.449 3.960 -0.001 0.000 0.682 65 G C -0.606 174.063 174.900 -0.384 0.000 1.303 65 G CA 0.305 45.286 45.100 -0.199 0.000 0.966 65 G HN 2.511 nan 8.290 nan 0.000 0.560 66 S N -1.768 113.453 115.700 -0.798 0.000 2.611 66 S HA 0.862 5.332 4.470 -0.001 0.000 0.270 66 S C 1.176 175.477 174.600 -0.499 0.000 1.131 66 S CA 0.676 58.549 58.200 -0.544 0.000 0.826 66 S CB 1.146 64.219 63.200 -0.211 0.000 1.095 66 S HN 3.063 nan 8.310 nan 0.000 0.461 67 G N 1.773 110.466 108.800 -0.178 0.000 3.099 67 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.331 67 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.331 67 G C 0.951 175.862 174.900 0.019 0.000 1.216 67 G CA 1.935 46.995 45.100 -0.067 0.000 0.977 67 G HN 2.269 nan 8.290 nan 0.000 0.600 68 T N -2.831 111.693 114.554 -0.049 0.000 3.010 68 T HA 0.612 4.962 4.350 -0.001 0.000 0.257 68 T C 0.657 175.372 174.700 0.025 0.000 1.020 68 T CA 1.278 63.402 62.100 0.039 0.000 0.938 68 T CB 0.745 69.628 68.868 0.026 0.000 1.049 68 T HN 1.268 nan 8.240 nan 0.000 0.522 69 S N 0.515 116.114 115.700 -0.168 0.000 2.605 69 S HA 0.715 5.185 4.470 -0.001 0.000 0.308 69 S C -1.821 172.586 174.600 -0.321 0.000 1.113 69 S CA -0.683 57.454 58.200 -0.106 0.000 1.049 69 S CB 0.668 63.828 63.200 -0.068 0.000 1.001 69 S HN 0.352 nan 8.310 nan 0.000 0.480 70 Y N 1.393 121.788 120.300 0.158 0.000 2.602 70 Y HA 0.709 5.258 4.550 -0.001 0.000 0.342 70 Y C 0.354 176.456 175.900 0.336 0.000 1.029 70 Y CA -0.673 57.578 58.100 0.251 0.000 1.080 70 Y CB 2.440 41.086 38.460 0.309 0.000 1.284 70 Y HN 0.572 nan 8.280 nan 0.000 0.485 71 S N 1.539 117.513 115.700 0.457 0.000 2.541 71 S HA 0.606 5.076 4.470 -0.001 0.000 0.271 71 S C -1.880 172.665 174.600 -0.090 0.000 1.133 71 S CA -0.774 57.545 58.200 0.197 0.000 0.876 71 S CB 1.985 65.234 63.200 0.081 0.000 1.105 71 S HN 0.592 nan 8.310 nan 0.000 0.470 72 L N 1.931 122.898 121.223 -0.428 0.000 2.362 72 L HA 0.779 5.119 4.340 -0.001 0.000 0.275 72 L C -1.139 175.551 176.870 -0.300 0.000 0.998 72 L CA 0.084 54.562 54.840 -0.605 0.000 0.820 72 L CB 1.800 43.136 42.059 -1.204 0.000 1.270 72 L HN 0.694 nan 8.230 nan 0.000 0.415 73 T N 5.569 120.024 114.554 -0.164 0.000 2.876 73 T HA 0.586 4.935 4.350 -0.001 0.000 0.289 73 T C -0.575 174.052 174.700 -0.121 0.000 1.014 73 T CA -0.304 61.722 62.100 -0.123 0.000 0.986 73 T CB 1.614 70.430 68.868 -0.086 0.000 1.021 73 T HN 0.387 nan 8.240 nan 0.000 0.458 74 I N 2.644 123.096 120.570 -0.197 0.000 2.382 74 I HA 0.206 4.376 4.170 -0.001 0.000 0.285 74 I C 1.586 177.567 176.117 -0.226 0.000 1.007 74 I CA -0.674 60.424 61.300 -0.338 0.000 1.142 74 I CB 1.818 39.563 38.000 -0.424 0.000 1.289 74 I HN 0.785 nan 8.210 nan 0.000 0.453 75 S N 3.264 118.847 115.700 -0.195 0.000 2.353 75 S HA -0.154 4.316 4.470 -0.001 0.000 0.222 75 S C 1.064 175.591 174.600 -0.123 0.000 1.035 75 S CA 0.970 59.093 58.200 -0.129 0.000 1.025 75 S CB -0.097 63.041 63.200 -0.102 0.000 0.902 75 S HN 0.599 nan 8.310 nan 0.000 0.440 76 S N 0.975 116.588 115.700 -0.146 0.000 2.664 76 S HA 0.565 5.035 4.470 -0.001 0.000 0.262 76 S C -0.483 174.035 174.600 -0.137 0.000 1.229 76 S CA -0.790 57.341 58.200 -0.116 0.000 1.151 76 S CB 0.293 63.441 63.200 -0.087 0.000 1.054 76 S HN 0.449 nan 8.310 nan 0.000 0.483 77 M N 4.419 123.943 119.600 -0.127 0.000 2.248 77 M HA 0.239 4.718 4.480 -0.001 0.000 0.343 77 M C -0.281 175.972 176.300 -0.078 0.000 1.243 77 M CA 1.328 56.558 55.300 -0.116 0.000 1.025 77 M CB -0.134 32.416 32.600 -0.084 0.000 1.759 77 M HN 0.667 nan 8.290 nan 0.000 0.452 78 E N 2.793 122.958 120.200 -0.058 0.000 2.367 78 E HA 0.579 4.929 4.350 -0.001 0.000 0.273 78 E C 0.411 177.012 176.600 0.001 0.000 0.903 78 E CA -0.313 56.071 56.400 -0.026 0.000 0.764 78 E CB 1.454 31.143 29.700 -0.018 0.000 1.252 78 E HN 0.811 nan 8.360 nan 0.000 0.446 79 A N 1.983 124.801 122.820 -0.004 0.000 1.909 79 A HA -0.324 3.996 4.320 -0.001 0.000 0.221 79 A C 1.759 179.357 177.584 0.024 0.000 1.223 79 A CA 2.535 54.571 52.037 -0.002 0.000 0.658 79 A CB -0.909 18.082 19.000 -0.015 0.000 0.831 79 A HN 0.801 nan 8.150 nan 0.000 0.462 80 E N -0.803 119.425 120.200 0.047 0.000 2.409 80 E HA -0.167 4.183 4.350 -0.001 0.000 0.198 80 E C 0.257 176.930 176.600 0.121 0.000 1.024 80 E CA 1.057 57.502 56.400 0.076 0.000 0.861 80 E CB -0.336 29.423 29.700 0.099 0.000 0.788 80 E HN 0.551 nan 8.360 nan 0.000 0.521 81 D N 1.332 121.818 120.400 0.143 0.000 2.340 81 D HA 0.095 4.735 4.640 -0.001 0.000 0.220 81 D C 0.226 176.654 176.300 0.212 0.000 1.039 81 D CA 0.427 54.573 54.000 0.243 0.000 0.866 81 D CB 0.252 41.173 40.800 0.202 0.000 0.913 81 D HN 0.269 nan 8.370 nan 0.000 0.523 82 A N 0.685 123.572 122.820 0.111 0.000 2.451 82 A HA 0.571 4.891 4.320 -0.001 0.000 0.266 82 A C 0.397 178.012 177.584 0.052 0.000 1.119 82 A CA 0.294 52.385 52.037 0.091 0.000 0.786 82 A CB 0.181 19.206 19.000 0.042 0.000 1.061 82 A HN 0.195 nan 8.150 nan 0.000 0.503 83 A N 2.434 125.298 122.820 0.072 0.000 2.526 83 A HA 0.629 4.948 4.320 -0.001 0.000 0.306 83 A C -1.242 176.303 177.584 -0.065 0.000 1.088 83 A CA -0.597 51.391 52.037 -0.082 0.000 0.600 83 A CB 0.086 18.901 19.000 -0.307 0.000 1.423 83 A HN 0.772 nan 8.150 nan 0.000 0.582 84 I N 0.570 121.009 120.570 -0.219 0.000 2.377 84 I HA 0.487 4.657 4.170 -0.001 0.000 0.293 84 I C -1.421 174.463 176.117 -0.387 0.000 0.987 84 I CA -0.398 60.776 61.300 -0.209 0.000 1.185 84 I CB 1.374 39.231 38.000 -0.239 0.000 1.341 84 I HN 0.552 nan 8.210 nan 0.000 0.455 85 Y N 5.340 125.506 120.300 -0.224 0.000 2.352 85 Y HA 0.508 5.057 4.550 -0.001 0.000 0.339 85 Y C -0.671 175.211 175.900 -0.030 0.000 0.992 85 Y CA -0.583 57.494 58.100 -0.039 0.000 1.100 85 Y CB 1.252 39.752 38.460 0.067 0.000 1.192 85 Y HN 0.322 nan 8.280 nan 0.000 0.458 86 Y N 1.522 122.080 120.300 0.430 0.000 2.468 86 Y HA 0.597 5.147 4.550 -0.001 0.000 0.342 86 Y C 0.163 176.269 175.900 0.343 0.000 1.021 86 Y CA -1.345 56.976 58.100 0.369 0.000 1.079 86 Y CB 1.473 40.114 38.460 0.301 0.000 1.226 86 Y HN 0.738 nan 8.280 nan 0.000 0.460 87 C N 0.994 120.405 119.300 0.186 0.000 2.470 87 C HA 0.847 5.306 4.460 -0.001 0.000 0.341 87 C C -0.727 174.238 174.990 -0.041 0.000 1.190 87 C CA -0.690 58.083 59.018 -0.409 0.000 1.904 87 C CB 1.385 28.517 27.740 -1.014 0.000 2.354 87 C HN 0.898 nan 8.230 nan 0.000 0.509 88 Q N 0.724 120.435 119.800 -0.148 0.000 2.315 88 Q HA 0.283 4.622 4.340 -0.001 0.000 0.273 88 Q C -1.233 174.682 176.000 -0.142 0.000 1.053 88 Q CA -0.183 55.563 55.803 -0.095 0.000 0.817 88 Q CB 1.992 30.747 28.738 0.028 0.000 1.326 88 Q HN 0.943 nan 8.270 nan 0.000 0.423 89 Q N 3.892 123.611 119.800 -0.136 0.000 2.255 89 Q HA -0.046 4.294 4.340 -0.001 0.000 0.280 89 Q C 0.848 176.836 176.000 -0.019 0.000 1.068 89 Q CA 0.095 55.846 55.803 -0.086 0.000 0.911 89 Q CB 0.424 29.085 28.738 -0.127 0.000 1.157 89 Q HN 0.799 nan 8.270 nan 0.000 0.380 90 W N 6.024 127.176 121.300 -0.248 0.000 2.387 90 W HA -0.139 4.520 4.660 -0.001 0.000 0.272 90 W C -0.332 176.236 176.519 0.083 0.000 1.224 90 W CA 0.785 57.996 57.345 -0.224 0.000 1.210 90 W CB -0.672 28.647 29.460 -0.235 0.000 1.125 90 W HN 0.621 nan 8.180 nan 0.000 0.572 91 N N -0.505 117.747 118.700 -0.746 0.000 2.577 91 N HA 0.100 4.839 4.740 -0.001 0.000 0.285 91 N C -1.105 173.765 175.510 -1.067 0.000 1.309 91 N CA -1.083 51.416 53.050 -0.919 0.000 0.798 91 N CB 0.434 38.149 38.487 -1.286 0.000 1.463 91 N HN -0.017 nan 8.380 nan 0.000 0.518 92 Y N 1.213 120.600 120.300 -1.520 0.000 2.903 92 Y HA 0.058 4.609 4.550 0.000 0.000 0.338 92 Y C -1.229 174.214 175.900 -0.763 0.000 1.265 92 Y CA -0.434 56.739 58.100 -1.545 0.000 1.532 92 Y CB 0.586 38.558 38.460 -0.814 0.000 1.293 92 Y HN 0.452 nan 8.280 nan 0.000 0.609 93 P HA 0.034 nan 4.420 nan 0.000 0.255 93 P C -0.699 176.218 177.300 -0.638 0.000 1.357 93 P CA 0.197 62.495 63.100 -1.337 0.000 0.839 93 P CB -0.528 30.567 31.700 -1.008 0.000 1.356 94 F N -2.155 117.605 119.950 -0.317 0.000 3.080 94 F HA -0.181 4.345 4.527 -0.001 0.000 0.292 94 F C 0.417 175.984 175.800 -0.388 0.000 0.891 94 F CA 0.419 58.239 58.000 -0.300 0.000 1.086 94 F CB -3.223 35.629 39.000 -0.246 0.000 1.095 94 F HN -0.096 nan 8.300 nan 0.000 0.633 95 T N 0.873 115.305 114.554 -0.203 0.000 2.946 95 T HA 0.292 4.642 4.350 -0.001 0.000 0.311 95 T C 0.232 174.822 174.700 -0.183 0.000 1.063 95 T CA 0.143 62.160 62.100 -0.138 0.000 1.139 95 T CB 0.537 69.351 68.868 -0.090 0.000 0.994 95 T HN 0.121 nan 8.240 nan 0.000 0.547 96 F N 0.771 120.723 119.950 0.002 0.000 2.399 96 F HA 0.562 5.088 4.527 -0.000 0.000 0.328 96 F C 1.253 177.082 175.800 0.048 0.000 1.084 96 F CA -0.545 57.464 58.000 0.016 0.000 1.053 96 F CB 0.853 39.812 39.000 -0.068 0.000 1.209 96 F HN 0.672 nan 8.300 nan 0.000 0.502 97 G N -0.115 108.885 108.800 0.333 0.000 2.616 97 G HA2 0.314 4.274 3.960 -0.001 0.000 0.268 97 G HA3 0.314 4.274 3.960 -0.001 0.000 0.268 97 G C 0.632 175.727 174.900 0.325 0.000 1.213 97 G CA -0.058 45.191 45.100 0.248 0.000 0.926 97 G HN 0.732 nan 8.290 nan 0.000 0.523 98 S N -0.935 114.904 115.700 0.232 0.000 2.481 98 S HA 0.348 4.817 4.470 -0.001 0.000 0.231 98 S C 1.331 176.067 174.600 0.227 0.000 0.996 98 S CA 0.699 59.026 58.200 0.212 0.000 0.942 98 S CB -0.603 62.676 63.200 0.132 0.000 0.768 98 S HN 2.405 nan 8.310 nan 0.000 0.520 99 G N -0.684 108.222 108.800 0.176 0.000 2.690 99 G HA2 0.116 4.076 3.960 -0.001 0.000 0.686 99 G HA3 0.116 4.076 3.960 -0.001 0.000 0.686 99 G C -0.705 174.161 174.900 -0.056 0.000 1.277 99 G CA -0.541 44.470 45.100 -0.147 0.000 0.799 99 G HN 0.581 nan 8.290 nan 0.000 0.613 100 T N 1.101 115.600 114.554 -0.092 0.000 3.011 100 T HA 0.484 4.833 4.350 -0.001 0.000 0.303 100 T C -0.135 174.571 174.700 0.009 0.000 0.997 100 T CA -0.654 61.454 62.100 0.014 0.000 1.007 100 T CB 1.658 70.582 68.868 0.093 0.000 1.017 100 T HN 0.707 nan 8.240 nan 0.000 0.443 101 K N 3.539 123.943 120.400 0.007 0.000 2.267 101 K HA 0.479 4.798 4.320 -0.001 0.000 0.282 101 K C -0.851 175.785 176.600 0.060 0.000 1.078 101 K CA -0.752 55.550 56.287 0.024 0.000 0.903 101 K CB 0.430 32.937 32.500 0.011 0.000 1.111 101 K HN 0.333 nan 8.250 nan 0.000 0.475 102 L N 4.594 125.878 121.223 0.102 0.000 2.272 102 L HA 0.325 4.665 4.340 -0.001 0.000 0.289 102 L C -0.756 176.168 176.870 0.089 0.000 1.032 102 L CA 0.297 55.191 54.840 0.090 0.000 0.810 102 L CB 1.091 43.212 42.059 0.103 0.000 1.205 102 L HN 0.677 nan 8.230 nan 0.000 0.422 103 E N 4.374 124.624 120.200 0.082 0.000 2.334 103 E HA 0.515 4.864 4.350 -0.001 0.000 0.256 103 E C -1.033 175.615 176.600 0.081 0.000 0.958 103 E CA -1.094 55.365 56.400 0.099 0.000 0.821 103 E CB 1.878 31.672 29.700 0.156 0.000 1.269 103 E HN 0.366 nan 8.360 nan 0.000 0.413 104 I N 1.579 122.192 120.570 0.073 0.000 2.392 104 I HA 0.226 4.396 4.170 -0.001 0.000 0.295 104 I C -0.071 176.073 176.117 0.044 0.000 0.985 104 I CA -0.795 60.519 61.300 0.022 0.000 1.221 104 I CB 1.036 39.010 38.000 -0.043 0.000 1.366 104 I HN 0.351 nan 8.210 nan 0.000 0.467 105 K N 6.840 127.250 120.400 0.018 0.000 2.253 105 K HA 0.392 4.711 4.320 -0.001 0.000 0.277 105 K C -0.429 176.077 176.600 -0.157 0.000 1.053 105 K CA -0.254 56.058 56.287 0.042 0.000 0.892 105 K CB 0.826 33.371 32.500 0.074 0.000 1.102 105 K HN 0.594 nan 8.250 nan 0.000 0.469 106 R N 2.303 122.497 120.500 -0.510 0.000 2.960 106 R HA 0.710 5.050 4.340 -0.001 0.000 0.249 106 R C -0.830 175.252 176.300 -0.364 0.000 1.192 106 R CA -1.007 54.759 56.100 -0.557 0.000 1.035 106 R CB 1.450 31.267 30.300 -0.805 0.000 1.234 106 R HN 0.738 nan 8.270 nan 0.000 0.493 107 A N 0.917 123.619 122.820 -0.196 0.000 2.351 107 A HA 0.201 4.521 4.320 -0.001 0.000 0.257 107 A C -0.615 177.039 177.584 0.117 0.000 1.087 107 A CA -0.383 51.650 52.037 -0.008 0.000 0.798 107 A CB 0.201 19.199 19.000 -0.004 0.000 1.033 107 A HN 0.668 nan 8.150 nan 0.000 0.488 108 D N 0.285 120.822 120.400 0.228 0.000 2.382 108 D HA 0.458 5.097 4.640 -0.001 0.000 0.240 108 D C 0.075 176.531 176.300 0.260 0.000 1.146 108 D CA 1.166 55.364 54.000 0.331 0.000 0.897 108 D CB 1.208 42.157 40.800 0.248 0.000 1.197 108 D HN 0.746 nan 8.370 nan 0.000 0.432 109 A N 0.340 123.357 122.820 0.327 0.000 2.574 109 A HA 0.638 4.958 4.320 -0.001 0.000 0.297 109 A C -1.040 176.684 177.584 0.234 0.000 1.062 109 A CA -0.690 51.487 52.037 0.234 0.000 0.686 109 A CB 1.655 20.769 19.000 0.191 0.000 1.285 109 A HN 0.550 nan 8.150 nan 0.000 0.403 110 A N 2.621 125.535 122.820 0.157 0.000 2.310 110 A HA 0.819 5.139 4.320 -0.001 0.000 0.299 110 A C -2.462 175.159 177.584 0.061 0.000 1.147 110 A CA -1.680 50.415 52.037 0.095 0.000 0.818 110 A CB 0.006 19.059 19.000 0.089 0.000 1.096 110 A HN 0.581 nan 8.150 nan 0.000 0.495 111 P HA 0.121 nan 4.420 nan 0.000 0.276 111 P C -0.429 176.893 177.300 0.036 0.000 1.243 111 P CA 0.213 63.326 63.100 0.022 0.000 0.768 111 P CB 0.457 32.020 31.700 -0.229 0.000 0.856 112 T N 3.580 118.187 114.554 0.087 0.000 2.855 112 T HA 0.177 4.526 4.350 -0.001 0.000 0.290 112 T C 0.657 175.403 174.700 0.076 0.000 0.941 112 T CA -0.196 61.946 62.100 0.070 0.000 1.030 112 T CB -0.396 68.520 68.868 0.081 0.000 0.935 112 T HN 0.124 nan 8.240 nan 0.000 0.564 113 V N 3.458 123.391 119.914 0.031 0.000 2.686 113 V HA 0.425 4.544 4.120 -0.001 0.000 0.295 113 V C 0.470 176.569 176.094 0.009 0.000 1.055 113 V CA -0.369 61.941 62.300 0.017 0.000 1.050 113 V CB 1.277 33.072 31.823 -0.047 0.000 0.984 113 V HN 0.854 nan 8.190 nan 0.000 0.482 114 S N 4.320 120.030 115.700 0.017 0.000 2.614 114 S HA 0.573 5.043 4.470 -0.001 0.000 0.275 114 S C -0.689 173.777 174.600 -0.224 0.000 1.161 114 S CA -0.384 57.756 58.200 -0.101 0.000 0.969 114 S CB 1.625 64.852 63.200 0.046 0.000 1.059 114 S HN 0.671 nan 8.310 nan 0.000 0.482 115 I N 2.846 123.179 120.570 -0.395 0.000 2.525 115 I HA 0.705 4.875 4.170 -0.001 0.000 0.301 115 I C -1.773 173.939 176.117 -0.675 0.000 0.992 115 I CA -1.044 60.069 61.300 -0.312 0.000 1.162 115 I CB 0.921 38.872 38.000 -0.081 0.000 1.332 115 I HN 0.579 nan 8.210 nan 0.000 0.458 116 F N 6.095 125.907 119.950 -0.230 0.000 2.539 116 F HA 0.517 5.044 4.527 -0.001 0.000 0.318 116 F C -2.384 173.123 175.800 -0.488 0.000 1.135 116 F CA -2.034 55.772 58.000 -0.324 0.000 0.915 116 F CB 1.510 40.347 39.000 -0.272 0.000 1.176 116 F HN 0.238 nan 8.300 nan 0.000 0.440 117 P HA 0.290 nan 4.420 nan 0.000 0.277 117 P C -2.585 174.520 177.300 -0.324 0.000 1.240 117 P CA -1.428 61.234 63.100 -0.729 0.000 0.798 117 P CB 0.264 31.521 31.700 -0.738 0.000 0.979 118 P HA -0.022 nan 4.420 nan 0.000 0.261 118 P C -0.062 177.141 177.300 -0.162 0.000 1.173 118 P CA 0.419 63.333 63.100 -0.310 0.000 0.760 118 P CB 0.031 31.404 31.700 -0.545 0.000 0.783 119 S N 1.595 117.220 115.700 -0.125 0.000 2.572 119 S HA 0.076 4.546 4.470 -0.001 0.000 0.279 119 S C 1.300 175.874 174.600 -0.045 0.000 1.341 119 S CA -0.227 57.931 58.200 -0.071 0.000 1.043 119 S CB 0.565 63.724 63.200 -0.068 0.000 0.887 119 S HN 0.350 nan 8.310 nan 0.000 0.516 120 S N 2.061 117.751 115.700 -0.017 0.000 2.365 120 S HA -0.242 4.228 4.470 -0.001 0.000 0.225 120 S C 1.984 176.581 174.600 -0.005 0.000 1.039 120 S CA 1.801 60.003 58.200 0.002 0.000 1.033 120 S CB -0.718 62.488 63.200 0.010 0.000 0.887 120 S HN 0.982 nan 8.310 nan 0.000 0.447 121 E N 1.487 121.678 120.200 -0.015 0.000 2.110 121 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 121 E C 2.207 178.793 176.600 -0.024 0.000 0.988 121 E CA 1.296 57.687 56.400 -0.016 0.000 0.804 121 E CB -0.412 29.276 29.700 -0.019 0.000 0.745 121 E HN 0.622 nan 8.360 nan 0.000 0.458 122 Q N 0.881 120.658 119.800 -0.039 0.000 2.079 122 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 122 Q C 2.380 178.357 176.000 -0.039 0.000 0.974 122 Q CA 1.197 56.970 55.803 -0.050 0.000 0.840 122 Q CB -0.031 28.658 28.738 -0.081 0.000 0.898 122 Q HN 0.408 nan 8.270 nan 0.000 0.430 123 L N -0.022 121.183 121.223 -0.030 0.000 2.083 123 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 123 L C 2.414 179.292 176.870 0.013 0.000 1.083 123 L CA 1.436 56.278 54.840 0.002 0.000 0.752 123 L CB -0.490 41.591 42.059 0.037 0.000 0.899 123 L HN 0.246 nan 8.230 nan 0.000 0.433 124 T N -0.876 113.682 114.554 0.006 0.000 2.833 124 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 124 T C 1.847 176.549 174.700 0.003 0.000 1.054 124 T CA 1.581 63.686 62.100 0.007 0.000 1.135 124 T CB -0.198 68.672 68.868 0.003 0.000 0.869 124 T HN 0.506 nan 8.240 nan 0.000 0.466 125 S N 0.137 115.834 115.700 -0.005 0.000 2.631 125 S HA 0.408 4.878 4.470 -0.001 0.000 0.217 125 S C 1.743 176.339 174.600 -0.006 0.000 0.958 125 S CA 0.330 58.525 58.200 -0.008 0.000 0.920 125 S CB -0.087 63.104 63.200 -0.015 0.000 0.776 125 S HN 0.680 nan 8.310 nan 0.000 0.517 126 G N 0.002 108.802 108.800 0.000 0.000 2.157 126 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.248 126 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.248 126 G C 0.281 175.180 174.900 -0.001 0.000 0.979 126 G CA -0.247 44.857 45.100 0.007 0.000 0.650 126 G HN 1.112 nan 8.290 nan 0.000 0.529 127 G N -1.109 107.679 108.800 -0.021 0.000 2.489 127 G HA2 0.890 4.850 3.960 -0.001 0.000 0.327 127 G HA3 0.890 4.850 3.960 -0.001 0.000 0.327 127 G C -0.381 174.469 174.900 -0.084 0.000 1.189 127 G CA -0.148 44.926 45.100 -0.045 0.000 0.962 127 G HN 1.705 nan 8.290 nan 0.000 0.486 128 A N 0.533 123.275 122.820 -0.131 0.000 2.684 128 A HA 0.650 4.970 4.320 -0.001 0.000 0.289 128 A C -0.408 177.000 177.584 -0.294 0.000 1.139 128 A CA -0.436 51.442 52.037 -0.266 0.000 0.793 128 A CB 0.869 19.655 19.000 -0.357 0.000 1.334 128 A HN 0.709 nan 8.150 nan 0.000 0.408 129 S N 1.159 116.697 115.700 -0.270 0.000 2.433 129 S HA 0.519 4.989 4.470 -0.001 0.000 0.310 129 S C 0.008 174.443 174.600 -0.276 0.000 1.097 129 S CA -0.483 57.565 58.200 -0.253 0.000 1.103 129 S CB 1.362 64.450 63.200 -0.185 0.000 0.992 129 S HN 0.616 nan 8.310 nan 0.000 0.469 130 V N 4.423 124.157 119.914 -0.300 0.000 2.432 130 V HA 0.393 4.513 4.120 -0.001 0.000 0.275 130 V C 0.063 176.099 176.094 -0.097 0.000 1.043 130 V CA -0.512 61.673 62.300 -0.192 0.000 0.925 130 V CB 1.118 32.875 31.823 -0.111 0.000 0.985 130 V HN 0.641 nan 8.190 nan 0.000 0.466 131 V N 3.970 123.873 119.914 -0.018 0.000 2.667 131 V HA 0.574 4.694 4.120 -0.001 0.000 0.308 131 V C -0.243 175.884 176.094 0.055 0.000 1.048 131 V CA -0.491 61.782 62.300 -0.045 0.000 0.928 131 V CB 1.926 33.571 31.823 -0.297 0.000 1.004 131 V HN 1.015 nan 8.190 nan 0.000 0.444 132 C N 5.268 124.567 119.300 -0.001 0.000 2.551 132 C HA 0.725 5.184 4.460 -0.001 0.000 0.332 132 C C -1.384 173.577 174.990 -0.049 0.000 1.139 132 C CA -0.622 58.380 59.018 -0.026 0.000 1.328 132 C CB 0.450 28.172 27.740 -0.030 0.000 1.903 132 C HN 0.658 nan 8.230 nan 0.000 0.459 133 F N 6.062 126.127 119.950 0.191 0.000 2.427 133 F HA 0.561 5.088 4.527 -0.001 0.000 0.346 133 F C 0.275 176.130 175.800 0.090 0.000 1.120 133 F CA -1.132 56.952 58.000 0.140 0.000 1.033 133 F CB 1.296 40.405 39.000 0.182 0.000 1.126 133 F HN 0.377 nan 8.300 nan 0.000 0.462 134 L N 4.704 126.097 121.223 0.283 0.000 2.417 134 L HA 0.397 4.736 4.340 -0.001 0.000 0.258 134 L C -0.366 176.693 176.870 0.316 0.000 1.088 134 L CA -0.526 54.412 54.840 0.163 0.000 0.975 134 L CB -0.295 41.762 42.059 -0.004 0.000 1.341 134 L HN 0.444 nan 8.230 nan 0.000 0.431 135 N N 1.574 120.438 118.700 0.273 0.000 2.515 135 N HA 0.187 4.927 4.740 -0.001 0.000 0.279 135 N C -0.071 175.599 175.510 0.265 0.000 1.164 135 N CA -0.525 52.674 53.050 0.247 0.000 0.982 135 N CB 0.588 39.151 38.487 0.127 0.000 1.170 135 N HN 0.321 nan 8.380 nan 0.000 0.474 136 N N -0.202 118.589 118.700 0.152 0.000 2.607 136 N HA -0.217 4.523 4.740 -0.001 0.000 0.285 136 N C -1.346 174.261 175.510 0.161 0.000 1.151 136 N CA 0.744 53.836 53.050 0.070 0.000 0.749 136 N CB -1.412 37.103 38.487 0.047 0.000 0.923 136 N HN 0.470 nan 8.380 nan 0.000 0.552 137 F N -1.435 118.560 119.950 0.075 0.000 2.640 137 F HA 0.868 5.395 4.527 -0.001 0.000 0.324 137 F C -0.659 175.293 175.800 0.253 0.000 1.077 137 F CA -1.509 56.508 58.000 0.029 0.000 0.965 137 F CB 1.516 40.358 39.000 -0.263 0.000 1.351 137 F HN 0.060 nan 8.300 nan 0.000 0.487 138 Y N 0.776 121.278 120.300 0.336 0.000 2.465 138 Y HA 0.498 5.048 4.550 -0.001 0.000 0.323 138 Y C -3.098 173.111 175.900 0.515 0.000 1.191 138 Y CA -2.071 56.262 58.100 0.388 0.000 1.082 138 Y CB 2.204 40.792 38.460 0.215 0.000 1.334 138 Y HN 0.431 nan 8.280 nan 0.000 0.449 139 P HA 0.080 nan 4.420 nan 0.000 0.273 139 P C -0.090 177.177 177.300 -0.055 0.000 1.258 139 P CA 0.282 62.974 63.100 -0.679 0.000 0.802 139 P CB 0.661 32.103 31.700 -0.430 0.000 1.040 140 K N -0.527 119.643 120.400 -0.384 0.000 2.217 140 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 140 K C -0.404 176.238 176.600 0.070 0.000 1.051 140 K CA 1.127 57.148 56.287 -0.444 0.000 0.952 140 K CB -0.708 31.142 32.500 -1.083 0.000 0.736 140 K HN 0.298 nan 8.250 nan 0.000 0.453 141 D N 1.527 121.933 120.400 0.009 0.000 2.401 141 D HA 0.252 4.891 4.640 -0.001 0.000 0.254 141 D C -0.502 175.902 176.300 0.172 0.000 1.192 141 D CA 0.407 54.427 54.000 0.033 0.000 0.885 141 D CB 0.828 41.587 40.800 -0.067 0.000 1.147 141 D HN 0.262 nan 8.370 nan 0.000 0.478 142 I N 1.607 122.274 120.570 0.161 0.000 3.181 142 I HA 0.372 4.541 4.170 -0.001 0.000 0.311 142 I C -1.838 174.333 176.117 0.091 0.000 1.287 142 I CA -0.823 60.539 61.300 0.103 0.000 0.958 142 I CB 2.174 40.061 38.000 -0.188 0.000 1.294 142 I HN 0.317 nan 8.210 nan 0.000 0.467 143 N N 3.740 122.461 118.700 0.035 0.000 2.425 143 N HA 0.382 5.121 4.740 -0.001 0.000 0.289 143 N C -2.068 173.443 175.510 0.002 0.000 1.074 143 N CA -0.343 52.740 53.050 0.055 0.000 0.905 143 N CB 2.728 41.242 38.487 0.045 0.000 1.586 143 N HN 0.383 nan 8.380 nan 0.000 0.490 144 V N 2.723 122.647 119.914 0.017 0.000 2.973 144 V HA 0.589 4.708 4.120 -0.001 0.000 0.314 144 V C -0.591 175.483 176.094 -0.034 0.000 1.066 144 V CA -0.099 62.165 62.300 -0.060 0.000 1.021 144 V CB 1.619 33.409 31.823 -0.055 0.000 1.076 144 V HN 0.727 nan 8.190 nan 0.000 0.462 145 K N 3.599 123.914 120.400 -0.141 0.000 2.550 145 K HA 0.361 4.680 4.320 -0.001 0.000 0.252 145 K C -2.256 174.249 176.600 -0.157 0.000 0.943 145 K CA -0.575 55.684 56.287 -0.048 0.000 0.806 145 K CB 1.462 33.942 32.500 -0.034 0.000 1.289 145 K HN 0.689 nan 8.250 nan 0.000 0.435 146 W N 3.036 124.344 121.300 0.014 0.000 2.551 146 W HA 0.476 5.136 4.660 -0.001 0.000 0.330 146 W C -0.352 176.171 176.519 0.007 0.000 1.063 146 W CA -0.527 56.832 57.345 0.024 0.000 1.222 146 W CB 1.635 31.118 29.460 0.038 0.000 1.349 146 W HN 0.210 nan 8.180 nan 0.000 0.536 147 K N 4.131 124.666 120.400 0.226 0.000 2.604 147 K HA 0.418 4.738 4.320 -0.001 0.000 0.247 147 K C -0.973 175.647 176.600 0.033 0.000 0.956 147 K CA -0.602 55.737 56.287 0.087 0.000 0.896 147 K CB 1.432 33.938 32.500 0.010 0.000 1.131 147 K HN 0.368 nan 8.250 nan 0.000 0.440 148 I N 3.437 123.977 120.570 -0.051 0.000 2.301 148 I HA 0.057 4.227 4.170 -0.001 0.000 0.292 148 I C -0.372 175.537 176.117 -0.347 0.000 1.046 148 I CA -0.176 60.954 61.300 -0.283 0.000 1.282 148 I CB 0.782 38.582 38.000 -0.333 0.000 1.409 148 I HN 0.673 nan 8.210 nan 0.000 0.484 149 D N 5.453 125.643 120.400 -0.351 0.000 2.772 149 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 149 D C 1.103 177.320 176.300 -0.139 0.000 1.143 149 D CA 1.659 55.524 54.000 -0.224 0.000 0.700 149 D CB -1.083 39.620 40.800 -0.163 0.000 1.076 149 D HN 1.086 nan 8.370 nan 0.000 0.430 150 G N -1.830 106.899 108.800 -0.119 0.000 2.199 150 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 150 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 150 G C 0.395 175.261 174.900 -0.057 0.000 0.982 150 G CA 0.395 45.451 45.100 -0.073 0.000 0.632 150 G HN 0.639 nan 8.290 nan 0.000 0.529 151 S N 0.667 116.324 115.700 -0.072 0.000 2.442 151 S HA 0.493 4.963 4.470 -0.001 0.000 0.297 151 S C 0.049 174.637 174.600 -0.020 0.000 1.131 151 S CA -0.480 57.691 58.200 -0.048 0.000 1.092 151 S CB 1.957 65.119 63.200 -0.063 0.000 0.998 151 S HN 0.487 nan 8.310 nan 0.000 0.478 152 E N 2.610 122.814 120.200 0.006 0.000 2.366 152 E HA 0.067 4.417 4.350 -0.001 0.000 0.266 152 E C -0.106 176.521 176.600 0.045 0.000 1.015 152 E CA -0.191 56.233 56.400 0.041 0.000 0.906 152 E CB 0.540 30.263 29.700 0.038 0.000 0.979 152 E HN 0.418 nan 8.360 nan 0.000 0.443 153 R N 3.922 124.470 120.500 0.080 0.000 2.229 153 R HA 0.083 4.423 4.340 -0.001 0.000 0.332 153 R C -0.407 175.934 176.300 0.068 0.000 0.989 153 R CA -0.566 55.568 56.100 0.058 0.000 0.842 153 R CB 0.871 31.199 30.300 0.047 0.000 1.119 153 R HN 0.511 nan 8.270 nan 0.000 0.456 154 Q N 4.070 123.897 119.800 0.046 0.000 2.837 154 Q HA 0.071 4.411 4.340 -0.001 0.000 0.235 154 Q C -0.687 175.333 176.000 0.035 0.000 1.348 154 Q CA 0.479 56.311 55.803 0.048 0.000 0.990 154 Q CB -0.110 28.651 28.738 0.039 0.000 1.570 154 Q HN 0.718 nan 8.270 nan 0.000 0.575 155 N N -0.246 118.474 118.700 0.034 0.000 6.421 155 N HA -0.193 4.547 4.740 -0.001 0.000 0.407 155 N C 0.146 175.632 175.510 -0.040 0.000 1.062 155 N CA 1.075 54.127 53.050 0.004 0.000 1.900 155 N CB -0.717 37.781 38.487 0.018 0.000 0.733 155 N HN 0.660 nan 8.380 nan 0.000 0.487 156 G N -1.271 107.490 108.800 -0.064 0.000 2.164 156 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.154 156 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.154 156 G C -0.658 174.144 174.900 -0.164 0.000 1.014 156 G CA 0.171 45.216 45.100 -0.091 0.000 0.683 156 G HN 0.765 nan 8.290 nan 0.000 0.500 157 V N 1.650 121.470 119.914 -0.158 0.000 2.540 157 V HA 0.657 4.777 4.120 -0.001 0.000 0.302 157 V C 0.393 176.431 176.094 -0.094 0.000 1.035 157 V CA -0.843 61.331 62.300 -0.210 0.000 0.873 157 V CB 1.885 33.566 31.823 -0.237 0.000 0.992 157 V HN 0.277 nan 8.190 nan 0.000 0.428 158 L N 4.627 125.791 121.223 -0.097 0.000 2.282 158 L HA 0.521 4.861 4.340 -0.001 0.000 0.288 158 L C 0.036 176.850 176.870 -0.092 0.000 1.033 158 L CA -0.169 54.633 54.840 -0.064 0.000 0.807 158 L CB 1.036 43.060 42.059 -0.058 0.000 1.209 158 L HN 0.674 nan 8.230 nan 0.000 0.423 159 N N 1.477 120.088 118.700 -0.149 0.000 2.405 159 N HA 0.522 5.261 4.740 -0.001 0.000 0.299 159 N C -0.963 174.184 175.510 -0.604 0.000 1.075 159 N CA -0.395 52.402 53.050 -0.422 0.000 0.884 159 N CB 1.982 40.145 38.487 -0.539 0.000 1.194 159 N HN 0.412 nan 8.380 nan 0.000 0.491 160 S N 1.563 116.818 115.700 -0.742 0.000 2.603 160 S HA 0.440 4.910 4.470 -0.001 0.000 0.274 160 S C -1.861 172.538 174.600 -0.334 0.000 1.168 160 S CA -0.698 57.276 58.200 -0.376 0.000 0.963 160 S CB 0.649 63.801 63.200 -0.081 0.000 1.078 160 S HN 0.504 nan 8.310 nan 0.000 0.477 161 W N 3.054 124.426 121.300 0.120 0.000 2.689 161 W HA 0.423 5.082 4.660 -0.001 0.000 0.340 161 W C 0.396 176.982 176.519 0.111 0.000 1.060 161 W CA -0.935 56.495 57.345 0.141 0.000 1.218 161 W CB 1.665 31.209 29.460 0.140 0.000 1.410 161 W HN 0.730 nan 8.180 nan 0.000 0.528 162 T N -1.551 113.199 114.554 0.326 0.000 2.927 162 T HA 0.251 4.601 4.350 -0.001 0.000 0.281 162 T C -0.454 174.392 174.700 0.243 0.000 0.998 162 T CA -0.468 61.753 62.100 0.202 0.000 1.019 162 T CB 2.210 71.136 68.868 0.097 0.000 1.061 162 T HN 0.259 nan 8.240 nan 0.000 0.518 163 D N -0.425 120.071 120.400 0.161 0.000 2.411 163 D HA 0.156 4.796 4.640 -0.001 0.000 0.251 163 D C 0.120 176.440 176.300 0.033 0.000 1.201 163 D CA -0.397 53.709 54.000 0.177 0.000 0.996 163 D CB 0.714 41.576 40.800 0.103 0.000 1.101 163 D HN 0.655 nan 8.370 nan 0.000 0.504 164 Q N 0.996 120.733 119.800 -0.105 0.000 2.262 164 Q HA -0.045 4.295 4.340 -0.001 0.000 0.298 164 Q C -0.921 174.909 176.000 -0.283 0.000 1.083 164 Q CA 0.182 55.664 55.803 -0.535 0.000 0.962 164 Q CB 0.339 28.817 28.738 -0.435 0.000 1.104 164 Q HN 0.384 nan 8.270 nan 0.000 0.376 165 D N 1.693 121.912 120.400 -0.302 0.000 2.450 165 D HA -0.028 4.612 4.640 -0.001 0.000 0.247 165 D C 0.393 176.607 176.300 -0.143 0.000 1.162 165 D CA 0.354 54.247 54.000 -0.177 0.000 0.879 165 D CB 0.852 41.554 40.800 -0.164 0.000 1.163 165 D HN 0.538 nan 8.370 nan 0.000 0.472 166 S N 3.067 118.710 115.700 -0.096 0.000 2.419 166 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 166 S C 1.478 176.037 174.600 -0.067 0.000 1.016 166 S CA 0.873 59.030 58.200 -0.071 0.000 0.974 166 S CB 0.001 63.172 63.200 -0.048 0.000 0.786 166 S HN 0.522 nan 8.310 nan 0.000 0.492 167 K N 1.200 121.557 120.400 -0.071 0.000 2.063 167 K HA -0.010 4.310 4.320 -0.001 0.000 0.204 167 K C 1.132 177.689 176.600 -0.072 0.000 1.039 167 K CA 1.342 57.593 56.287 -0.061 0.000 0.957 167 K CB -0.118 32.352 32.500 -0.051 0.000 0.764 167 K HN 0.391 nan 8.250 nan 0.000 0.447 168 D N -0.499 119.848 120.400 -0.088 0.000 2.440 168 D HA 0.067 4.706 4.640 -0.001 0.000 0.216 168 D C -0.362 175.854 176.300 -0.140 0.000 1.150 168 D CA -0.055 53.888 54.000 -0.096 0.000 0.832 168 D CB 0.543 41.300 40.800 -0.073 0.000 0.992 168 D HN -0.099 nan 8.370 nan 0.000 0.502 169 S N -0.411 115.186 115.700 -0.171 0.000 3.587 169 S HA -0.174 4.296 4.470 -0.001 0.000 0.337 169 S C 0.575 174.987 174.600 -0.314 0.000 1.119 169 S CA 1.153 59.208 58.200 -0.242 0.000 0.976 169 S CB -2.403 60.659 63.200 -0.231 0.000 0.922 169 S HN 0.829 nan 8.310 nan 0.000 0.503 170 T N -1.645 112.735 114.554 -0.291 0.000 2.923 170 T HA 0.782 5.132 4.350 -0.001 0.000 0.281 170 T C -0.284 174.102 174.700 -0.524 0.000 0.995 170 T CA -0.697 61.237 62.100 -0.277 0.000 0.985 170 T CB 1.023 69.810 68.868 -0.135 0.000 1.114 170 T HN 0.150 nan 8.240 nan 0.000 0.548 171 Y N -0.769 119.292 120.300 -0.399 0.000 2.587 171 Y HA 0.679 5.229 4.550 -0.001 0.000 0.337 171 Y C 0.330 175.826 175.900 -0.674 0.000 1.065 171 Y CA -0.844 56.937 58.100 -0.531 0.000 1.126 171 Y CB 2.556 40.618 38.460 -0.662 0.000 1.279 171 Y HN 0.786 nan 8.280 nan 0.000 0.489 172 S N 1.954 117.620 115.700 -0.056 0.000 2.536 172 S HA 0.608 5.077 4.470 -0.001 0.000 0.271 172 S C -1.325 173.500 174.600 0.376 0.000 1.134 172 S CA -0.868 57.455 58.200 0.204 0.000 0.897 172 S CB 1.882 65.129 63.200 0.079 0.000 1.094 172 S HN 0.641 nan 8.310 nan 0.000 0.473 173 M N 2.190 122.058 119.600 0.447 0.000 2.530 173 M HA 0.658 5.137 4.480 -0.001 0.000 0.307 173 M C -1.133 175.255 176.300 0.147 0.000 1.161 173 M CA -0.319 55.101 55.300 0.199 0.000 0.903 173 M CB 2.018 34.715 32.600 0.162 0.000 1.711 173 M HN 0.640 nan 8.290 nan 0.000 0.451 174 S N 1.864 117.577 115.700 0.023 0.000 2.500 174 S HA 0.709 5.179 4.470 -0.001 0.000 0.301 174 S C -1.438 173.174 174.600 0.019 0.000 1.092 174 S CA -0.451 57.858 58.200 0.182 0.000 1.030 174 S CB 1.756 65.098 63.200 0.237 0.000 1.031 174 S HN 0.727 nan 8.310 nan 0.000 0.483 175 S N 2.374 118.145 115.700 0.119 0.000 2.557 175 S HA 0.731 5.201 4.470 -0.001 0.000 0.291 175 S C -1.383 173.339 174.600 0.203 0.000 1.116 175 S CA -0.387 57.924 58.200 0.185 0.000 0.992 175 S CB 1.537 64.971 63.200 0.389 0.000 1.028 175 S HN 0.741 nan 8.310 nan 0.000 0.484 176 T N 4.376 118.937 114.554 0.011 0.000 2.949 176 T HA 0.373 4.723 4.350 -0.001 0.000 0.300 176 T C -1.220 173.258 174.700 -0.371 0.000 0.988 176 T CA -0.394 61.615 62.100 -0.151 0.000 0.993 176 T CB 1.032 69.832 68.868 -0.114 0.000 0.984 176 T HN 0.454 nan 8.240 nan 0.000 0.442 177 L N 4.323 125.143 121.223 -0.672 0.000 2.260 177 L HA 0.549 4.888 4.340 -0.001 0.000 0.289 177 L C -0.117 176.507 176.870 -0.409 0.000 1.057 177 L CA 0.277 54.689 54.840 -0.713 0.000 0.811 177 L CB 0.586 41.958 42.059 -1.146 0.000 1.184 177 L HN 0.555 nan 8.230 nan 0.000 0.429 178 T N 6.848 121.236 114.554 -0.275 0.000 2.767 178 T HA 0.676 5.025 4.350 -0.001 0.000 0.284 178 T C -0.132 174.485 174.700 -0.138 0.000 0.973 178 T CA -0.271 61.714 62.100 -0.191 0.000 0.996 178 T CB 0.617 69.401 68.868 -0.139 0.000 0.927 178 T HN 0.481 nan 8.240 nan 0.000 0.456 179 L N 1.757 122.908 121.223 -0.120 0.000 2.322 179 L HA 0.702 5.042 4.340 -0.001 0.000 0.252 179 L C 0.574 177.428 176.870 -0.027 0.000 1.055 179 L CA -1.417 53.397 54.840 -0.043 0.000 0.849 179 L CB 2.003 44.069 42.059 0.013 0.000 1.446 179 L HN 0.588 nan 8.230 nan 0.000 0.416 180 T N -3.698 110.871 114.554 0.025 0.000 2.927 180 T HA 0.251 4.600 4.350 -0.001 0.000 0.281 180 T C 0.690 175.439 174.700 0.081 0.000 0.998 180 T CA -0.721 61.398 62.100 0.031 0.000 1.019 180 T CB 1.968 70.856 68.868 0.033 0.000 1.061 180 T HN 0.679 nan 8.240 nan 0.000 0.518 181 K N 0.313 120.759 120.400 0.076 0.000 2.113 181 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 181 K C 1.313 178.002 176.600 0.149 0.000 1.047 181 K CA 2.070 58.437 56.287 0.133 0.000 0.928 181 K CB -0.327 32.227 32.500 0.089 0.000 0.716 181 K HN 0.647 nan 8.250 nan 0.000 0.446 182 D N 0.330 120.786 120.400 0.092 0.000 2.078 182 D HA -0.132 4.508 4.640 -0.001 0.000 0.193 182 D C 1.714 178.064 176.300 0.083 0.000 0.990 182 D CA 1.374 55.413 54.000 0.065 0.000 0.827 182 D CB -0.024 40.799 40.800 0.038 0.000 0.975 182 D HN 0.305 nan 8.370 nan 0.000 0.451 183 E N -0.658 119.609 120.200 0.113 0.000 2.085 183 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 183 E C 1.921 178.687 176.600 0.277 0.000 0.994 183 E CA 0.784 57.282 56.400 0.162 0.000 0.801 183 E CB -0.211 29.584 29.700 0.158 0.000 0.743 183 E HN 0.354 nan 8.360 nan 0.000 0.453 184 Y N 2.025 122.404 120.300 0.132 0.000 2.097 184 Y HA -0.189 4.361 4.550 -0.001 0.000 0.282 184 Y C 1.596 177.631 175.900 0.226 0.000 1.152 184 Y CA 1.676 59.880 58.100 0.174 0.000 1.136 184 Y CB -0.106 38.381 38.460 0.045 0.000 0.975 184 Y HN -0.041 nan 8.280 nan 0.000 0.498 185 E N -0.181 120.012 120.200 -0.012 0.000 2.511 185 E HA -0.090 4.259 4.350 -0.001 0.000 0.196 185 E C 1.930 178.467 176.600 -0.106 0.000 1.066 185 E CA 0.024 56.343 56.400 -0.134 0.000 0.871 185 E CB -0.065 29.600 29.700 -0.058 0.000 0.863 185 E HN 0.390 nan 8.360 nan 0.000 0.520 186 R N 0.425 120.871 120.500 -0.090 0.000 2.276 186 R HA -0.000 4.340 4.340 -0.001 0.000 0.196 186 R C 0.367 176.343 176.300 -0.541 0.000 0.961 186 R CA 0.529 56.466 56.100 -0.272 0.000 1.024 186 R CB 0.316 30.452 30.300 -0.273 0.000 0.940 186 R HN 0.154 nan 8.270 nan 0.000 0.480 187 H N -1.795 117.243 119.070 -0.054 0.000 3.048 187 H HA 0.175 4.731 4.556 -0.001 0.000 0.296 187 H C -0.140 175.057 175.328 -0.218 0.000 1.508 187 H CA -0.273 55.680 56.048 -0.159 0.000 1.250 187 H CB 1.551 31.167 29.762 -0.243 0.000 1.896 187 H HN 0.103 nan 8.280 nan 0.000 0.604 188 N N -1.416 117.161 118.700 -0.205 0.000 2.209 188 N HA -0.033 4.706 4.740 -0.001 0.000 0.249 188 N C -0.331 174.959 175.510 -0.365 0.000 1.146 188 N CA -0.073 52.849 53.050 -0.213 0.000 0.800 188 N CB 0.554 38.960 38.487 -0.135 0.000 1.521 188 N HN 0.206 nan 8.380 nan 0.000 0.498 189 S N -0.346 115.076 115.700 -0.463 0.000 2.465 189 S HA 0.384 4.854 4.470 -0.001 0.000 0.279 189 S C -1.671 172.521 174.600 -0.681 0.000 1.201 189 S CA -0.475 57.462 58.200 -0.438 0.000 1.053 189 S CB -0.119 62.923 63.200 -0.263 0.000 0.953 189 S HN 0.286 nan 8.310 nan 0.000 0.488 190 Y N 2.634 122.734 120.300 -0.334 0.000 2.338 190 Y HA 0.427 4.977 4.550 -0.001 0.000 0.333 190 Y C 0.438 176.308 175.900 -0.051 0.000 0.968 190 Y CA -0.671 57.326 58.100 -0.172 0.000 1.123 190 Y CB 2.292 40.602 38.460 -0.250 0.000 1.165 190 Y HN 0.489 nan 8.280 nan 0.000 0.452 191 T N 2.353 117.007 114.554 0.166 0.000 2.876 191 T HA 0.404 4.754 4.350 -0.001 0.000 0.289 191 T C -1.379 173.242 174.700 -0.131 0.000 1.014 191 T CA -0.584 61.535 62.100 0.032 0.000 0.986 191 T CB 1.437 70.287 68.868 -0.029 0.000 1.021 191 T HN 0.705 nan 8.240 nan 0.000 0.458 192 C N 3.578 122.675 119.300 -0.338 0.000 2.340 192 C HA 0.618 5.078 4.460 -0.001 0.000 0.323 192 C C -0.565 174.178 174.990 -0.412 0.000 1.260 192 C CA -0.417 58.160 59.018 -0.734 0.000 1.464 192 C CB -0.481 26.703 27.740 -0.928 0.000 2.156 192 C HN 0.948 nan 8.230 nan 0.000 0.476 193 E N 3.518 123.496 120.200 -0.370 0.000 2.199 193 E HA 0.657 5.007 4.350 -0.001 0.000 0.269 193 E C -0.789 175.695 176.600 -0.194 0.000 0.899 193 E CA -0.412 55.859 56.400 -0.214 0.000 0.772 193 E CB 2.013 31.628 29.700 -0.141 0.000 1.155 193 E HN 0.801 nan 8.360 nan 0.000 0.408 194 A N 2.342 125.075 122.820 -0.146 0.000 2.319 194 A HA 0.512 4.831 4.320 -0.001 0.000 0.310 194 A C -0.549 176.987 177.584 -0.079 0.000 1.152 194 A CA -0.657 51.303 52.037 -0.129 0.000 0.783 194 A CB 1.063 19.968 19.000 -0.159 0.000 1.184 194 A HN 0.484 nan 8.150 nan 0.000 0.474 195 T N 3.240 117.762 114.554 -0.052 0.000 2.756 195 T HA 0.481 4.831 4.350 -0.001 0.000 0.290 195 T C -0.509 174.209 174.700 0.029 0.000 0.985 195 T CA -0.067 62.025 62.100 -0.014 0.000 0.955 195 T CB 0.233 69.092 68.868 -0.016 0.000 0.930 195 T HN 0.709 nan 8.240 nan 0.000 0.451 196 H N 2.124 121.146 119.070 -0.080 0.000 2.821 196 H HA 0.279 4.834 4.556 -0.001 0.000 0.373 196 H C 0.635 175.947 175.328 -0.028 0.000 1.165 196 H CA -0.900 55.104 56.048 -0.073 0.000 1.154 196 H CB 1.785 31.486 29.762 -0.100 0.000 1.765 196 H HN 0.584 nan 8.280 nan 0.000 0.549 197 K N 0.563 120.668 120.400 -0.493 0.000 2.585 197 K HA -0.055 4.265 4.320 -0.001 0.000 0.194 197 K C 0.883 177.404 176.600 -0.131 0.000 1.037 197 K CA 1.693 57.811 56.287 -0.282 0.000 0.964 197 K CB -0.108 32.213 32.500 -0.299 0.000 0.787 197 K HN 0.456 nan 8.250 nan 0.000 0.488 198 T N -3.227 111.325 114.554 -0.003 0.000 3.113 198 T HA 0.072 4.421 4.350 -0.001 0.000 0.256 198 T C 0.466 175.211 174.700 0.075 0.000 1.131 198 T CA -0.074 62.097 62.100 0.118 0.000 1.074 198 T CB 0.083 69.120 68.868 0.281 0.000 0.944 198 T HN 0.187 nan 8.240 nan 0.000 0.516 199 S N 0.028 115.756 115.700 0.047 0.000 2.580 199 S HA 0.387 4.856 4.470 -0.001 0.000 0.281 199 S C 0.704 175.311 174.600 0.011 0.000 1.129 199 S CA -0.079 58.139 58.200 0.029 0.000 0.862 199 S CB 1.140 64.362 63.200 0.037 0.000 1.090 199 S HN 0.299 nan 8.310 nan 0.000 0.451 200 T N 0.394 114.950 114.554 0.003 0.000 3.043 200 T HA 0.183 4.532 4.350 -0.001 0.000 0.263 200 T C 0.609 175.306 174.700 -0.005 0.000 1.094 200 T CA 0.328 62.425 62.100 -0.004 0.000 1.127 200 T CB -0.205 68.660 68.868 -0.005 0.000 0.905 200 T HN 0.396 nan 8.240 nan 0.000 0.490 201 S N 3.652 119.351 115.700 -0.002 0.000 2.399 201 S HA 0.399 4.869 4.470 -0.001 0.000 0.301 201 S C -2.517 172.077 174.600 -0.010 0.000 1.093 201 S CA -1.024 57.172 58.200 -0.006 0.000 1.077 201 S CB 0.602 63.799 63.200 -0.004 0.000 0.980 201 S HN 0.275 nan 8.310 nan 0.000 0.494 202 P HA 0.085 nan 4.420 nan 0.000 0.263 202 P C -0.360 176.917 177.300 -0.039 0.000 1.195 202 P CA 0.007 63.089 63.100 -0.031 0.000 0.762 202 P CB 0.159 31.834 31.700 -0.040 0.000 0.799 203 I N 3.587 124.131 120.570 -0.044 0.000 2.581 203 I HA 0.021 4.191 4.170 -0.001 0.000 0.285 203 I C 0.351 176.425 176.117 -0.072 0.000 1.129 203 I CA 0.093 61.365 61.300 -0.047 0.000 1.397 203 I CB 0.245 38.218 38.000 -0.045 0.000 1.399 203 I HN 0.041 nan 8.210 nan 0.000 0.537 204 V N 7.629 127.505 119.914 -0.063 0.000 2.547 204 V HA 0.509 4.628 4.120 -0.001 0.000 0.299 204 V C 0.058 176.111 176.094 -0.068 0.000 1.040 204 V CA -0.747 61.507 62.300 -0.076 0.000 0.913 204 V CB 1.878 33.665 31.823 -0.060 0.000 0.992 204 V HN 0.558 nan 8.190 nan 0.000 0.449 205 K N 2.425 122.776 120.400 -0.083 0.000 2.535 205 K HA 0.711 5.030 4.320 -0.001 0.000 0.250 205 K C -1.223 175.366 176.600 -0.018 0.000 0.948 205 K CA -0.368 55.884 56.287 -0.057 0.000 0.796 205 K CB 2.289 34.737 32.500 -0.086 0.000 1.216 205 K HN 0.756 nan 8.250 nan 0.000 0.432 206 S N 1.529 117.253 115.700 0.040 0.000 2.651 206 S HA 0.806 5.276 4.470 -0.001 0.000 0.279 206 S C -1.205 173.527 174.600 0.220 0.000 1.148 206 S CA -0.904 57.359 58.200 0.105 0.000 0.837 206 S CB 1.439 64.650 63.200 0.019 0.000 1.138 206 S HN 0.526 nan 8.310 nan 0.000 0.478 207 F N -0.536 119.463 119.950 0.082 0.000 2.668 207 F HA 0.733 5.259 4.527 -0.001 0.000 0.309 207 F C -1.647 174.241 175.800 0.146 0.000 1.117 207 F CA -0.960 57.095 58.000 0.092 0.000 0.951 207 F CB 0.834 39.889 39.000 0.092 0.000 1.323 207 F HN 0.489 nan 8.300 nan 0.000 0.451 208 N N 1.612 120.358 118.700 0.077 0.000 2.372 208 N HA 0.399 5.138 4.740 -0.001 0.000 0.291 208 N C 0.396 175.998 175.510 0.154 0.000 1.024 208 N CA -1.046 51.986 53.050 -0.031 0.000 0.873 208 N CB 2.308 40.798 38.487 0.004 0.000 1.206 208 N HN 0.769 nan 8.380 nan 0.000 0.486 209 R N 1.276 121.827 120.500 0.086 0.000 2.152 209 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 209 R C 0.032 176.398 176.300 0.110 0.000 1.117 209 R CA 1.387 57.592 56.100 0.175 0.000 0.981 209 R CB 0.053 30.298 30.300 -0.093 0.000 0.870 209 R HN 0.580 nan 8.270 nan 0.000 0.451 210 N N 0.000 118.730 118.700 0.050 0.000 1.763 210 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 210 N CA 0.000 53.072 53.050 0.036 0.000 0.885 210 N CB 0.000 38.487 38.487 0.001 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667