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 1r0b_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 N N 2.746 121.446 118.700 0.001 0.000 2.415 2 N HA 0.442 5.180 4.740 -0.003 0.000 0.248 2 N C -1.794 173.762 175.510 0.077 0.000 1.271 2 N CA -0.865 52.209 53.050 0.040 0.000 0.913 2 N CB 0.310 38.824 38.487 0.045 0.000 1.129 2 N HN 0.180 nan 8.380 nan 0.000 0.444 3 P HA -0.158 nan 4.420 nan 0.000 0.217 3 P C 0.476 177.816 177.300 0.066 0.000 1.148 3 P CA 1.361 64.494 63.100 0.056 0.000 0.834 3 P CB 0.108 31.834 31.700 0.044 0.000 0.783 4 L N -3.864 117.408 121.223 0.082 0.000 2.653 4 L HA 0.145 4.483 4.340 -0.003 0.000 0.231 4 L C 0.596 177.525 176.870 0.098 0.000 1.153 4 L CA -0.698 54.187 54.840 0.075 0.000 0.933 4 L CB -0.542 41.560 42.059 0.073 0.000 1.175 4 L HN -0.053 nan 8.230 nan 0.000 0.473 5 Y N 2.506 122.801 120.300 -0.007 0.000 2.569 5 Y HA -0.012 4.536 4.550 -0.003 0.000 0.332 5 Y C 1.136 177.014 175.900 -0.037 0.000 1.120 5 Y CA -0.128 57.963 58.100 -0.014 0.000 1.416 5 Y CB 0.269 38.724 38.460 -0.009 0.000 1.210 5 Y HN 0.204 nan 8.280 nan 0.000 0.528 6 Q N 1.280 120.717 119.800 -0.605 0.000 2.253 6 Q HA -0.264 4.074 4.340 -0.003 0.000 0.186 6 Q C -0.121 175.644 176.000 -0.391 0.000 0.624 6 Q CA 1.291 56.749 55.803 -0.575 0.000 1.417 6 Q CB -0.994 27.339 28.738 -0.676 0.000 1.543 6 Q HN 0.645 nan 8.270 nan 0.000 0.809 7 K N 1.527 121.778 120.400 -0.249 0.000 2.276 7 K HA 0.200 4.518 4.320 -0.003 0.000 0.259 7 K C 0.463 176.925 176.600 -0.229 0.000 1.001 7 K CA 0.068 56.227 56.287 -0.213 0.000 0.927 7 K CB 0.271 32.733 32.500 -0.064 0.000 0.969 7 K HN 0.156 nan 8.250 nan 0.000 0.490 8 H N 1.066 120.123 119.070 -0.021 0.000 2.488 8 H HA 0.309 4.863 4.556 -0.003 0.000 0.347 8 H C 0.037 175.369 175.328 0.007 0.000 1.174 8 H CA -0.381 55.660 56.048 -0.013 0.000 1.307 8 H CB 1.098 30.846 29.762 -0.023 0.000 1.517 8 H HN 0.204 nan 8.280 nan 0.000 0.554 9 I N 3.868 124.530 120.570 0.153 0.000 2.668 9 I HA 0.016 4.184 4.170 -0.003 0.000 0.276 9 I C 0.492 176.656 176.117 0.078 0.000 1.139 9 I CA -0.148 61.215 61.300 0.106 0.000 1.133 9 I CB 0.454 38.522 38.000 0.114 0.000 1.327 9 I HN 0.422 nan 8.210 nan 0.000 0.520 10 I N 1.239 121.844 120.570 0.058 0.000 3.339 10 I HA 0.152 4.320 4.170 -0.003 0.000 0.285 10 I C 1.026 177.158 176.117 0.024 0.000 1.201 10 I CA 0.656 61.966 61.300 0.017 0.000 1.434 10 I CB 0.019 38.007 38.000 -0.020 0.000 1.152 10 I HN 0.376 nan 8.210 nan 0.000 0.443 11 S N 0.190 115.913 115.700 0.038 0.000 2.536 11 S HA 0.444 4.912 4.470 -0.003 0.000 0.271 11 S C 0.619 175.255 174.600 0.060 0.000 1.134 11 S CA -0.546 57.680 58.200 0.044 0.000 0.897 11 S CB 1.237 64.447 63.200 0.017 0.000 1.094 11 S HN -0.021 nan 8.310 nan 0.000 0.473 12 I N 3.808 124.425 120.570 0.077 0.000 2.756 12 I HA -0.066 4.102 4.170 -0.003 0.000 0.262 12 I C 2.014 178.168 176.117 0.061 0.000 1.225 12 I CA 1.115 62.465 61.300 0.083 0.000 1.472 12 I CB -1.314 36.745 38.000 0.099 0.000 1.094 12 I HN 0.754 nan 8.210 nan 0.000 0.454 13 N N 0.658 119.387 118.700 0.048 0.000 2.515 13 N HA -0.111 4.627 4.740 -0.003 0.000 0.185 13 N C 0.481 176.002 175.510 0.019 0.000 1.109 13 N CA 0.425 53.493 53.050 0.030 0.000 0.903 13 N CB 0.309 38.808 38.487 0.020 0.000 0.969 13 N HN 0.262 nan 8.380 nan 0.000 0.450 14 D N 0.206 120.621 120.400 0.025 0.000 2.440 14 D HA 0.164 4.802 4.640 -0.003 0.000 0.216 14 D C -0.120 176.196 176.300 0.027 0.000 1.150 14 D CA 0.134 54.145 54.000 0.020 0.000 0.832 14 D CB 0.965 41.777 40.800 0.020 0.000 0.992 14 D HN 0.263 nan 8.370 nan 0.000 0.502 15 L N 0.258 121.501 121.223 0.033 0.000 2.303 15 L HA 0.440 4.777 4.340 -0.003 0.000 0.266 15 L C 0.640 177.521 176.870 0.019 0.000 1.011 15 L CA -0.835 54.026 54.840 0.035 0.000 0.818 15 L CB 1.918 44.011 42.059 0.057 0.000 1.326 15 L HN -0.171 nan 8.230 nan 0.000 0.435 16 S N -0.316 115.390 115.700 0.009 0.000 2.747 16 S HA 0.407 4.875 4.470 -0.003 0.000 0.300 16 S C 0.616 175.190 174.600 -0.044 0.000 1.121 16 S CA -0.706 57.481 58.200 -0.021 0.000 0.995 16 S CB 1.918 65.104 63.200 -0.022 0.000 1.113 16 S HN 0.678 nan 8.310 nan 0.000 0.547 17 R N 0.525 120.953 120.500 -0.119 0.000 2.105 17 R HA -0.119 4.218 4.340 -0.003 0.000 0.239 17 R C 0.936 177.186 176.300 -0.084 0.000 1.135 17 R CA 2.349 58.316 56.100 -0.222 0.000 0.967 17 R CB -0.969 29.116 30.300 -0.359 0.000 0.861 17 R HN 0.761 nan 8.270 nan 0.000 0.442 18 D N 0.298 120.672 120.400 -0.042 0.000 2.117 18 D HA -0.124 4.514 4.640 -0.003 0.000 0.198 18 D C 1.321 177.643 176.300 0.036 0.000 0.982 18 D CA 1.445 55.448 54.000 0.004 0.000 0.828 18 D CB -0.276 40.525 40.800 0.001 0.000 0.967 18 D HN 0.268 nan 8.370 nan 0.000 0.464 19 D N 0.237 120.657 120.400 0.034 0.000 2.104 19 D HA -0.129 4.509 4.640 -0.003 0.000 0.194 19 D C 2.300 178.650 176.300 0.084 0.000 0.994 19 D CA 0.617 54.650 54.000 0.055 0.000 0.830 19 D CB -0.218 40.612 40.800 0.050 0.000 0.959 19 D HN 0.226 nan 8.370 nan 0.000 0.452 20 L N 0.701 121.984 121.223 0.099 0.000 1.994 20 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 20 L C 2.149 179.129 176.870 0.182 0.000 1.071 20 L CA 1.158 56.094 54.840 0.160 0.000 0.745 20 L CB -0.479 41.714 42.059 0.224 0.000 0.892 20 L HN 0.026 nan 8.230 nan 0.000 0.431 21 N N -0.384 118.423 118.700 0.179 0.000 2.272 21 N HA -0.214 4.524 4.740 -0.003 0.000 0.185 21 N C 1.683 177.271 175.510 0.129 0.000 1.014 21 N CA 0.591 53.746 53.050 0.174 0.000 0.870 21 N CB 0.007 38.584 38.487 0.151 0.000 0.975 21 N HN 0.144 nan 8.380 nan 0.000 0.433 22 L N 0.535 121.822 121.223 0.106 0.000 2.156 22 L HA -0.022 4.316 4.340 -0.003 0.000 0.208 22 L C 1.789 178.717 176.870 0.097 0.000 1.095 22 L CA 1.172 56.065 54.840 0.088 0.000 0.770 22 L CB -0.280 41.822 42.059 0.071 0.000 0.914 22 L HN -0.073 nan 8.230 nan 0.000 0.439 23 V N -0.335 119.646 119.914 0.112 0.000 2.270 23 V HA -0.278 3.840 4.120 -0.003 0.000 0.245 23 V C 2.565 178.743 176.094 0.139 0.000 1.043 23 V CA 1.956 64.323 62.300 0.112 0.000 1.014 23 V CB -0.598 31.296 31.823 0.119 0.000 0.645 23 V HN 0.394 nan 8.190 nan 0.000 0.447 24 L N 0.298 121.633 121.223 0.186 0.000 2.013 24 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 24 L C 2.790 179.796 176.870 0.225 0.000 1.073 24 L CA 1.817 56.818 54.840 0.268 0.000 0.753 24 L CB -0.981 41.219 42.059 0.236 0.000 0.890 24 L HN 0.391 nan 8.230 nan 0.000 0.432 25 A N -0.267 122.643 122.820 0.150 0.000 1.883 25 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 25 A C 2.375 180.021 177.584 0.104 0.000 1.186 25 A CA 2.497 54.601 52.037 0.111 0.000 0.624 25 A CB -0.977 18.073 19.000 0.084 0.000 0.822 25 A HN 0.418 nan 8.150 nan 0.000 0.444 26 T N 0.352 114.963 114.554 0.094 0.000 2.643 26 T HA -0.032 4.316 4.350 -0.003 0.000 0.264 26 T C 2.281 177.026 174.700 0.075 0.000 1.045 26 T CA 1.839 63.982 62.100 0.072 0.000 1.155 26 T CB -0.676 68.228 68.868 0.060 0.000 0.863 26 T HN 0.648 nan 8.240 nan 0.000 0.420 27 A N 1.737 124.606 122.820 0.083 0.000 1.940 27 A HA -0.090 4.228 4.320 -0.003 0.000 0.221 27 A C 2.612 180.246 177.584 0.083 0.000 1.190 27 A CA 2.363 54.417 52.037 0.029 0.000 0.647 27 A CB -1.311 17.645 19.000 -0.074 0.000 0.821 27 A HN 0.555 nan 8.150 nan 0.000 0.457 28 A N -0.338 122.614 122.820 0.219 0.000 1.841 28 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 28 A C 2.100 179.725 177.584 0.068 0.000 1.199 28 A CA 1.948 54.101 52.037 0.193 0.000 0.621 28 A CB -0.640 18.450 19.000 0.150 0.000 0.835 28 A HN 0.548 nan 8.150 nan 0.000 0.445 29 K N -0.461 119.975 120.400 0.059 0.000 2.032 29 K HA -0.202 4.116 4.320 -0.003 0.000 0.218 29 K C 1.938 178.555 176.600 0.029 0.000 1.054 29 K CA 1.839 58.148 56.287 0.036 0.000 0.941 29 K CB -0.651 31.871 32.500 0.036 0.000 0.720 29 K HN 0.487 nan 8.250 nan 0.000 0.449 30 L N 1.114 122.360 121.223 0.038 0.000 2.131 30 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 30 L C 2.634 179.538 176.870 0.057 0.000 1.092 30 L CA 1.175 56.045 54.840 0.049 0.000 0.759 30 L CB -0.377 41.718 42.059 0.060 0.000 0.903 30 L HN 0.241 nan 8.230 nan 0.000 0.435 31 K N 0.242 120.644 120.400 0.003 0.000 2.209 31 K HA -0.164 4.154 4.320 -0.003 0.000 0.204 31 K C 1.962 178.519 176.600 -0.071 0.000 1.048 31 K CA 1.176 57.382 56.287 -0.135 0.000 0.940 31 K CB 0.076 32.273 32.500 -0.505 0.000 0.729 31 K HN 0.300 nan 8.250 nan 0.000 0.451 32 A N 0.986 123.789 122.820 -0.029 0.000 1.859 32 A HA 0.025 4.343 4.320 -0.003 0.000 0.212 32 A C 0.226 177.817 177.584 0.011 0.000 1.238 32 A CA 0.825 52.856 52.037 -0.010 0.000 0.613 32 A CB -0.149 18.848 19.000 -0.005 0.000 0.904 32 A HN 0.343 nan 8.150 nan 0.000 0.457 33 N N 0.705 119.416 118.700 0.017 0.000 2.621 33 N HA 0.461 5.199 4.740 -0.003 0.000 0.237 33 N C -3.011 172.517 175.510 0.030 0.000 0.997 33 N CA -1.155 51.908 53.050 0.022 0.000 0.918 33 N CB 1.199 39.695 38.487 0.016 0.000 1.122 33 N HN 0.191 nan 8.380 nan 0.000 0.510 34 P HA 0.080 nan 4.420 nan 0.000 0.271 34 P C -0.620 176.697 177.300 0.029 0.000 1.233 34 P CA -0.117 63.009 63.100 0.044 0.000 0.789 34 P CB 0.641 32.373 31.700 0.053 0.000 0.951 35 Q N 1.435 121.251 119.800 0.026 0.000 3.230 35 Q HA 0.174 4.512 4.340 -0.003 0.000 0.303 35 Q C -1.934 174.074 176.000 0.013 0.000 0.884 35 Q CA -1.392 54.421 55.803 0.015 0.000 0.859 35 Q CB 0.824 29.568 28.738 0.011 0.000 1.432 35 Q HN 0.312 nan 8.270 nan 0.000 0.403 36 P HA -0.253 nan 4.420 nan 0.000 0.221 36 P C 0.375 177.682 177.300 0.011 0.000 1.151 36 P CA 1.584 64.694 63.100 0.017 0.000 0.843 36 P CB 0.311 32.021 31.700 0.016 0.000 0.778 37 E N -2.441 117.758 120.200 -0.002 0.000 2.734 37 E HA 0.119 4.467 4.350 -0.003 0.000 0.211 37 E C 1.306 177.886 176.600 -0.034 0.000 0.991 37 E CA -0.418 55.970 56.400 -0.021 0.000 1.065 37 E CB -0.335 29.345 29.700 -0.035 0.000 1.047 37 E HN 0.161 nan 8.360 nan 0.000 0.470 38 L N 0.569 121.783 121.223 -0.015 0.000 1.956 38 L HA -0.130 4.208 4.340 -0.003 0.000 0.216 38 L C 1.230 178.090 176.870 -0.017 0.000 1.073 38 L CA 1.932 56.764 54.840 -0.014 0.000 0.762 38 L CB -0.266 41.793 42.059 0.001 0.000 0.889 38 L HN 0.140 nan 8.230 nan 0.000 0.433 39 L N 0.342 121.564 121.223 -0.002 0.000 2.990 39 L HA 0.098 4.436 4.340 -0.003 0.000 0.231 39 L C 1.700 178.572 176.870 0.005 0.000 1.341 39 L CA -0.087 54.760 54.840 0.012 0.000 1.208 39 L CB -0.431 41.645 42.059 0.028 0.000 1.571 39 L HN 0.321 nan 8.230 nan 0.000 0.453 40 K N 0.531 120.896 120.400 -0.058 0.000 1.987 40 K HA -0.190 4.128 4.320 -0.003 0.000 0.216 40 K C 0.888 177.504 176.600 0.027 0.000 1.051 40 K CA 1.697 57.925 56.287 -0.099 0.000 0.942 40 K CB -0.012 32.289 32.500 -0.332 0.000 0.722 40 K HN 0.556 nan 8.250 nan 0.000 0.444 41 H N 0.039 119.134 119.070 0.041 0.000 2.605 41 H HA 0.159 4.712 4.556 -0.004 0.000 0.308 41 H C -0.540 174.816 175.328 0.047 0.000 1.080 41 H CA -0.759 55.314 56.048 0.042 0.000 1.119 41 H CB 0.482 30.267 29.762 0.038 0.000 1.479 41 H HN -0.083 nan 8.280 nan 0.000 0.537 42 K N 1.546 122.034 120.400 0.147 0.000 2.138 42 K HA 0.393 4.711 4.320 -0.003 0.000 0.263 42 K C -0.551 176.106 176.600 0.094 0.000 0.965 42 K CA -0.773 55.578 56.287 0.107 0.000 0.868 42 K CB 2.924 35.473 32.500 0.082 0.000 1.083 42 K HN -0.059 nan 8.250 nan 0.000 0.443 43 V N 4.874 124.839 119.914 0.085 0.000 2.443 43 V HA 0.423 4.541 4.120 -0.003 0.000 0.293 43 V C -0.195 175.942 176.094 0.072 0.000 1.021 43 V CA -0.755 61.591 62.300 0.077 0.000 0.848 43 V CB 1.298 33.169 31.823 0.079 0.000 0.998 43 V HN 0.562 nan 8.190 nan 0.000 0.424 44 I N 3.507 124.112 120.570 0.059 0.000 2.525 44 I HA 0.775 4.943 4.170 -0.003 0.000 0.301 44 I C 0.428 176.573 176.117 0.047 0.000 0.992 44 I CA -0.773 60.563 61.300 0.060 0.000 1.162 44 I CB 1.951 39.993 38.000 0.070 0.000 1.332 44 I HN 0.602 nan 8.210 nan 0.000 0.458 45 A N 3.492 126.335 122.820 0.039 0.000 2.260 45 A HA 0.486 4.804 4.320 -0.003 0.000 0.314 45 A C -0.118 177.436 177.584 -0.050 0.000 1.257 45 A CA -0.331 51.708 52.037 0.002 0.000 0.871 45 A CB 0.901 19.912 19.000 0.018 0.000 1.166 45 A HN 0.627 nan 8.150 nan 0.000 0.522 46 S N 2.058 117.713 115.700 -0.075 0.000 2.466 46 S HA 0.359 4.827 4.470 -0.003 0.000 0.313 46 S C -0.634 173.828 174.600 -0.230 0.000 1.078 46 S CA -0.400 57.772 58.200 -0.046 0.000 1.115 46 S CB -0.654 62.566 63.200 0.033 0.000 1.006 46 S HN 0.711 nan 8.310 nan 0.000 0.487 47 C N 6.138 125.198 119.300 -0.400 0.000 2.223 47 C HA 0.551 5.009 4.460 -0.003 0.000 0.324 47 C C -0.544 174.028 174.990 -0.696 0.000 1.196 47 C CA -0.725 57.764 59.018 -0.882 0.000 1.628 47 C CB -1.538 25.825 27.740 -0.630 0.000 2.229 47 C HN 0.779 nan 8.230 nan 0.000 0.486 48 F N 2.799 122.330 119.950 -0.698 0.000 2.427 48 F HA 0.442 4.966 4.527 -0.004 0.000 0.348 48 F C 0.363 176.032 175.800 -0.218 0.000 1.125 48 F CA -0.821 57.010 58.000 -0.281 0.000 0.989 48 F CB 0.831 39.723 39.000 -0.181 0.000 1.165 48 F HN 0.540 nan 8.300 nan 0.000 0.442 49 F N 0.727 120.716 119.950 0.065 0.000 2.695 49 F HA 0.230 4.754 4.527 -0.004 0.000 0.303 49 F C 0.591 176.375 175.800 -0.027 0.000 1.091 49 F CA -0.063 57.944 58.000 0.012 0.000 1.300 49 F CB 0.298 39.113 39.000 -0.309 0.000 1.071 49 F HN 0.368 nan 8.300 nan 0.000 0.578 50 E N 0.343 120.657 120.200 0.190 0.000 2.390 50 E HA 0.642 4.990 4.350 -0.003 0.000 0.277 50 E C -0.691 176.020 176.600 0.185 0.000 0.939 50 E CA -1.064 55.426 56.400 0.150 0.000 0.769 50 E CB 1.940 31.715 29.700 0.124 0.000 1.251 50 E HN -0.020 nan 8.360 nan 0.000 0.450 51 A N 1.817 124.715 122.820 0.129 0.000 2.615 51 A HA 0.351 4.669 4.320 -0.003 0.000 0.230 51 A C 0.032 177.701 177.584 0.140 0.000 1.062 51 A CA 1.096 53.197 52.037 0.107 0.000 0.758 51 A CB 0.198 19.243 19.000 0.074 0.000 0.995 51 A HN 0.519 nan 8.150 nan 0.000 0.511 52 S N -0.238 115.505 115.700 0.072 0.000 2.608 52 S HA 0.547 5.015 4.470 -0.003 0.000 0.285 52 S C 0.143 174.707 174.600 -0.061 0.000 1.108 52 S CA 0.152 58.378 58.200 0.042 0.000 0.858 52 S CB 0.582 63.828 63.200 0.076 0.000 1.077 52 S HN 1.053 nan 8.310 nan 0.000 0.450 53 T N 3.841 118.380 114.554 -0.026 0.000 3.400 53 T HA 0.199 4.547 4.350 -0.003 0.000 0.228 53 T C 1.783 176.465 174.700 -0.030 0.000 0.992 53 T CA 0.218 62.296 62.100 -0.037 0.000 1.222 53 T CB -0.336 68.536 68.868 0.007 0.000 1.236 53 T HN 0.678 nan 8.240 nan 0.000 0.357 54 R N 1.675 122.191 120.500 0.026 0.000 2.064 54 R HA 0.009 4.347 4.340 -0.003 0.000 0.228 54 R C 2.461 178.808 176.300 0.079 0.000 1.144 54 R CA 1.773 57.902 56.100 0.049 0.000 0.932 54 R CB -1.653 28.691 30.300 0.072 0.000 0.833 54 R HN 0.193 nan 8.270 nan 0.000 0.429 55 T N 1.072 115.717 114.554 0.152 0.000 2.649 55 T HA -0.269 4.079 4.350 -0.003 0.000 0.268 55 T C 1.893 176.716 174.700 0.205 0.000 1.036 55 T CA 2.201 64.469 62.100 0.280 0.000 1.157 55 T CB -0.287 68.826 68.868 0.408 0.000 0.861 55 T HN 0.378 nan 8.240 nan 0.000 0.445 56 R N 0.293 120.682 120.500 -0.185 0.000 2.080 56 R HA 0.141 4.479 4.340 -0.003 0.000 0.222 56 R C 2.390 178.589 176.300 -0.168 0.000 1.107 56 R CA 0.715 56.489 56.100 -0.544 0.000 0.980 56 R CB -0.191 29.288 30.300 -1.368 0.000 0.879 56 R HN 0.366 nan 8.270 nan 0.000 0.439 57 L N 0.707 121.864 121.223 -0.110 0.000 2.179 57 L HA -0.058 4.279 4.340 -0.003 0.000 0.208 57 L C 2.575 179.447 176.870 0.004 0.000 1.096 57 L CA 1.211 56.025 54.840 -0.043 0.000 0.779 57 L CB -0.374 41.660 42.059 -0.040 0.000 0.922 57 L HN 0.317 nan 8.230 nan 0.000 0.443 58 S N -0.231 115.488 115.700 0.031 0.000 2.368 58 S HA -0.181 4.287 4.470 -0.003 0.000 0.224 58 S C 1.960 176.558 174.600 -0.004 0.000 1.029 58 S CA 0.781 58.984 58.200 0.005 0.000 0.988 58 S CB -0.786 62.431 63.200 0.028 0.000 0.838 58 S HN 0.275 nan 8.310 nan 0.000 0.462 59 F N 2.328 122.268 119.950 -0.016 0.000 2.113 59 F HA 0.049 4.573 4.527 -0.004 0.000 0.297 59 F C 2.683 178.455 175.800 -0.045 0.000 1.103 59 F CA 1.729 59.731 58.000 0.003 0.000 1.248 59 F CB -0.173 38.877 39.000 0.083 0.000 0.999 59 F HN 0.235 nan 8.300 nan 0.000 0.475 60 E N -1.190 119.093 120.200 0.138 0.000 2.208 60 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 60 E C 1.955 178.508 176.600 -0.079 0.000 0.988 60 E CA 1.466 57.864 56.400 -0.004 0.000 0.828 60 E CB -0.136 29.559 29.700 -0.009 0.000 0.763 60 E HN 0.330 nan 8.360 nan 0.000 0.478 61 T N 0.122 114.664 114.554 -0.019 0.000 2.985 61 T HA -0.036 4.312 4.350 -0.003 0.000 0.266 61 T C 2.013 176.682 174.700 -0.053 0.000 1.076 61 T CA 0.625 62.730 62.100 0.009 0.000 1.135 61 T CB 0.039 68.899 68.868 -0.014 0.000 0.890 61 T HN 0.003 nan 8.240 nan 0.000 0.480 62 S N 1.399 117.025 115.700 -0.123 0.000 2.402 62 S HA 0.033 4.500 4.470 -0.003 0.000 0.229 62 S C 2.001 176.523 174.600 -0.131 0.000 1.021 62 S CA 0.971 59.071 58.200 -0.167 0.000 0.974 62 S CB -0.273 62.751 63.200 -0.293 0.000 0.800 62 S HN 0.470 nan 8.310 nan 0.000 0.484 63 M N 0.173 119.683 119.600 -0.150 0.000 2.156 63 M HA -0.028 4.450 4.480 -0.003 0.000 0.264 63 M C 1.929 178.162 176.300 -0.110 0.000 1.067 63 M CA 1.093 56.306 55.300 -0.145 0.000 1.131 63 M CB -0.492 31.990 32.600 -0.196 0.000 1.368 63 M HN 0.234 nan 8.290 nan 0.000 0.416 64 H N 0.338 119.407 119.070 -0.001 0.000 2.423 64 H HA 0.025 4.578 4.556 -0.004 0.000 0.297 64 H C 1.922 177.246 175.328 -0.007 0.000 1.075 64 H CA 1.231 57.279 56.048 0.000 0.000 1.342 64 H CB -0.252 29.508 29.762 -0.003 0.000 1.395 64 H HN 0.344 nan 8.280 nan 0.000 0.530 65 R N 0.261 120.812 120.500 0.084 0.000 2.316 65 R HA 0.072 4.410 4.340 -0.003 0.000 0.202 65 R C 0.992 177.308 176.300 0.027 0.000 1.029 65 R CA 0.250 56.375 56.100 0.042 0.000 1.018 65 R CB 0.278 30.582 30.300 0.006 0.000 0.888 65 R HN 0.207 nan 8.270 nan 0.000 0.471 66 L N -0.471 120.764 121.223 0.021 0.000 3.066 66 L HA 0.278 4.616 4.340 -0.003 0.000 0.265 66 L C 0.703 177.589 176.870 0.026 0.000 1.232 66 L CA -0.149 54.699 54.840 0.013 0.000 1.031 66 L CB 0.920 42.977 42.059 -0.003 0.000 1.379 66 L HN 0.302 nan 8.230 nan 0.000 0.563 67 G N 0.957 109.788 108.800 0.051 0.000 2.187 67 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.261 67 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.261 67 G C 0.453 175.404 174.900 0.085 0.000 1.000 67 G CA 0.465 45.606 45.100 0.068 0.000 0.718 67 G HN 0.539 nan 8.290 nan 0.000 0.519 68 A N -0.556 122.307 122.820 0.071 0.000 2.271 68 A HA 0.830 5.148 4.320 -0.003 0.000 0.288 68 A C 0.707 178.346 177.584 0.091 0.000 1.094 68 A CA 0.578 52.652 52.037 0.062 0.000 0.828 68 A CB 0.889 19.901 19.000 0.019 0.000 1.091 68 A HN 0.865 nan 8.150 nan 0.000 0.493 69 S N -0.795 114.958 115.700 0.088 0.000 2.578 69 S HA 0.571 5.039 4.470 -0.003 0.000 0.283 69 S C -0.457 174.176 174.600 0.055 0.000 1.195 69 S CA -0.459 57.809 58.200 0.114 0.000 1.050 69 S CB 1.323 64.584 63.200 0.102 0.000 1.012 69 S HN 0.569 nan 8.310 nan 0.000 0.511 70 V N 3.154 123.114 119.914 0.076 0.000 2.604 70 V HA 0.754 4.871 4.120 -0.003 0.000 0.305 70 V C -0.415 175.710 176.094 0.052 0.000 1.043 70 V CA -0.662 61.653 62.300 0.024 0.000 0.888 70 V CB 1.546 33.344 31.823 -0.042 0.000 0.995 70 V HN 0.755 nan 8.190 nan 0.000 0.429 71 V N 1.082 121.016 119.914 0.034 0.000 2.971 71 V HA 1.145 5.263 4.120 -0.003 0.000 0.309 71 V C -0.096 176.003 176.094 0.009 0.000 1.130 71 V CA 0.181 62.501 62.300 0.034 0.000 0.964 71 V CB 1.394 33.244 31.823 0.045 0.000 1.029 71 V HN 1.580 nan 8.190 nan 0.000 0.427 72 G N 1.968 110.776 108.800 0.013 0.000 2.352 72 G HA2 0.537 4.495 3.960 -0.003 0.000 0.283 72 G HA3 0.537 4.495 3.960 -0.003 0.000 0.283 72 G C -1.557 173.347 174.900 0.007 0.000 1.308 72 G CA -0.096 44.965 45.100 -0.064 0.000 0.892 72 G HN 2.216 nan 8.290 nan 0.000 0.504 73 F N -1.088 118.833 119.950 -0.049 0.000 2.588 73 F HA 0.788 5.312 4.527 -0.004 0.000 0.310 73 F C 0.812 176.566 175.800 -0.077 0.000 1.082 73 F CA -0.304 57.647 58.000 -0.081 0.000 0.929 73 F CB 1.916 40.837 39.000 -0.133 0.000 1.254 73 F HN 0.766 nan 8.300 nan 0.000 0.455 74 S N -1.068 114.709 115.700 0.129 0.000 2.523 74 S HA 0.234 4.702 4.470 -0.003 0.000 0.217 74 S C -0.477 174.203 174.600 0.133 0.000 0.996 74 S CA 0.342 58.582 58.200 0.066 0.000 0.921 74 S CB -0.248 62.934 63.200 -0.031 0.000 0.829 74 S HN 0.737 nan 8.310 nan 0.000 0.495 75 D N 1.357 121.861 120.400 0.173 0.000 2.479 75 D HA 0.350 4.988 4.640 -0.003 0.000 0.246 75 D C 0.678 176.970 176.300 -0.014 0.000 1.336 75 D CA -0.174 53.877 54.000 0.085 0.000 0.967 75 D CB 1.827 42.649 40.800 0.037 0.000 1.275 75 D HN 0.043 nan 8.370 nan 0.000 0.577 76 S N 2.099 117.755 115.700 -0.074 0.000 2.584 76 S HA -0.071 4.397 4.470 -0.003 0.000 0.240 76 S C 1.729 176.231 174.600 -0.164 0.000 0.975 76 S CA 0.530 58.569 58.200 -0.269 0.000 0.949 76 S CB -0.064 63.161 63.200 0.043 0.000 0.761 76 S HN 0.461 nan 8.310 nan 0.000 0.536 77 A N 2.555 125.320 122.820 -0.091 0.000 2.067 77 A HA 0.060 4.378 4.320 -0.003 0.000 0.217 77 A C 1.538 179.075 177.584 -0.078 0.000 1.156 77 A CA 0.848 52.848 52.037 -0.061 0.000 0.683 77 A CB -0.526 18.458 19.000 -0.027 0.000 0.808 77 A HN 0.780 nan 8.150 nan 0.000 0.455 78 N N -0.153 118.484 118.700 -0.105 0.000 2.389 78 N HA 0.122 4.860 4.740 -0.003 0.000 0.260 78 N C 0.049 175.477 175.510 -0.138 0.000 1.191 78 N CA 0.451 53.447 53.050 -0.090 0.000 0.885 78 N CB -0.129 38.326 38.487 -0.054 0.000 1.162 78 N HN 0.246 nan 8.380 nan 0.000 0.512 79 T N -4.122 110.307 114.554 -0.209 0.000 2.938 79 T HA 0.398 4.746 4.350 -0.003 0.000 0.285 79 T C 1.017 175.631 174.700 -0.144 0.000 1.028 79 T CA -0.428 61.517 62.100 -0.258 0.000 1.005 79 T CB 1.208 69.754 68.868 -0.537 0.000 1.157 79 T HN 0.083 nan 8.240 nan 0.000 0.550 80 S N -0.039 115.597 115.700 -0.106 0.000 2.522 80 S HA -0.007 4.460 4.470 -0.003 0.000 0.227 80 S C 1.418 175.988 174.600 -0.050 0.000 0.986 80 S CA -0.104 58.062 58.200 -0.057 0.000 0.929 80 S CB -0.554 62.629 63.200 -0.028 0.000 0.769 80 S HN 0.567 nan 8.310 nan 0.000 0.529 81 L N 1.534 122.719 121.223 -0.064 0.000 2.645 81 L HA 0.520 4.858 4.340 -0.003 0.000 0.234 81 L C 1.083 177.939 176.870 -0.023 0.000 1.165 81 L CA 0.286 55.114 54.840 -0.020 0.000 0.944 81 L CB -0.589 41.500 42.059 0.050 0.000 1.149 81 L HN 0.318 nan 8.230 nan 0.000 0.446 82 G N -1.475 107.295 108.800 -0.050 0.000 2.645 82 G HA2 0.048 4.006 3.960 -0.003 0.000 0.210 82 G HA3 0.048 4.006 3.960 -0.003 0.000 0.210 82 G C 1.197 176.077 174.900 -0.034 0.000 1.304 82 G CA -0.162 44.914 45.100 -0.040 0.000 0.556 82 G HN 0.100 nan 8.290 nan 0.000 1.003 83 K N 0.933 121.309 120.400 -0.041 0.000 2.211 83 K HA 0.173 4.491 4.320 -0.003 0.000 0.201 83 K C 1.409 177.994 176.600 -0.024 0.000 1.052 83 K CA 0.578 56.847 56.287 -0.030 0.000 0.973 83 K CB 0.139 32.620 32.500 -0.032 0.000 0.766 83 K HN 0.231 nan 8.250 nan 0.000 0.466 84 K N 0.590 120.974 120.400 -0.026 0.000 2.493 84 K HA 0.150 4.468 4.320 -0.003 0.000 0.207 84 K C 0.101 176.689 176.600 -0.020 0.000 1.033 84 K CA 0.053 56.328 56.287 -0.021 0.000 1.161 84 K CB 0.591 33.080 32.500 -0.020 0.000 0.873 84 K HN 0.154 nan 8.250 nan 0.000 0.491 85 G N 3.447 112.235 108.800 -0.020 0.000 2.196 85 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.261 85 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.261 85 G C -0.374 174.512 174.900 -0.023 0.000 0.832 85 G CA 0.717 45.805 45.100 -0.019 0.000 1.246 85 G HN 0.559 nan 8.290 nan 0.000 0.383 86 E N 0.750 120.935 120.200 -0.025 0.000 2.277 86 E HA 0.665 5.013 4.350 -0.003 0.000 0.266 86 E C 0.865 177.440 176.600 -0.042 0.000 0.901 86 E CA -0.310 56.069 56.400 -0.034 0.000 0.782 86 E CB 1.305 30.986 29.700 -0.031 0.000 1.228 86 E HN 0.444 nan 8.360 nan 0.000 0.424 87 T N 0.797 115.312 114.554 -0.065 0.000 2.795 87 T HA -0.019 4.329 4.350 -0.003 0.000 0.314 87 T C 1.094 175.733 174.700 -0.102 0.000 1.069 87 T CA -0.357 61.688 62.100 -0.092 0.000 1.071 87 T CB 0.683 69.472 68.868 -0.131 0.000 0.988 87 T HN 0.528 nan 8.240 nan 0.000 0.543 88 L N 1.966 123.115 121.223 -0.124 0.000 2.095 88 L HA 0.257 4.595 4.340 -0.003 0.000 0.204 88 L C 2.780 179.537 176.870 -0.187 0.000 1.080 88 L CA 2.033 56.800 54.840 -0.123 0.000 0.759 88 L CB -1.594 40.371 42.059 -0.157 0.000 0.914 88 L HN 0.947 nan 8.230 nan 0.000 0.439 89 A N -0.014 122.600 122.820 -0.344 0.000 1.884 89 A HA -0.310 4.008 4.320 -0.003 0.000 0.219 89 A C 1.970 179.205 177.584 -0.581 0.000 1.197 89 A CA 2.360 53.927 52.037 -0.783 0.000 0.637 89 A CB -1.130 17.125 19.000 -1.241 0.000 0.827 89 A HN 0.579 nan 8.150 nan 0.000 0.450 90 D N -0.788 119.389 120.400 -0.372 0.000 2.097 90 D HA -0.097 4.541 4.640 -0.003 0.000 0.195 90 D C 2.010 178.240 176.300 -0.116 0.000 0.989 90 D CA 1.839 55.710 54.000 -0.216 0.000 0.827 90 D CB -1.118 39.596 40.800 -0.143 0.000 0.966 90 D HN 0.414 nan 8.370 nan 0.000 0.456 91 T N 1.280 115.795 114.554 -0.066 0.000 2.737 91 T HA -0.120 4.228 4.350 -0.003 0.000 0.269 91 T C 1.839 176.571 174.700 0.053 0.000 1.040 91 T CA 0.611 62.730 62.100 0.033 0.000 1.142 91 T CB -0.031 68.904 68.868 0.112 0.000 0.861 91 T HN 0.101 nan 8.240 nan 0.000 0.456 92 I N 0.969 121.549 120.570 0.016 0.000 2.617 92 I HA 0.005 4.173 4.170 -0.003 0.000 0.256 92 I C 2.483 178.609 176.117 0.014 0.000 1.167 92 I CA 0.874 62.202 61.300 0.047 0.000 1.469 92 I CB -1.120 36.921 38.000 0.069 0.000 1.098 92 I HN 0.166 nan 8.210 nan 0.000 0.436 93 S N 0.996 116.677 115.700 -0.032 0.000 2.402 93 S HA -0.098 4.369 4.470 -0.003 0.000 0.229 93 S C 2.154 176.702 174.600 -0.088 0.000 1.021 93 S CA 1.466 59.651 58.200 -0.025 0.000 0.974 93 S CB -0.215 62.959 63.200 -0.043 0.000 0.800 93 S HN 0.458 nan 8.310 nan 0.000 0.484 94 V N 0.060 119.900 119.914 -0.123 0.000 2.379 94 V HA 0.042 4.160 4.120 -0.003 0.000 0.243 94 V C 1.920 177.720 176.094 -0.490 0.000 1.035 94 V CA 0.995 63.140 62.300 -0.258 0.000 1.035 94 V CB -0.989 30.745 31.823 -0.148 0.000 0.673 94 V HN 0.380 nan 8.190 nan 0.000 0.457 95 I N 2.645 123.077 120.570 -0.230 0.000 2.151 95 I HA -0.271 3.897 4.170 -0.003 0.000 0.243 95 I C 2.932 178.952 176.117 -0.161 0.000 1.080 95 I CA 2.329 63.549 61.300 -0.133 0.000 1.339 95 I CB -0.554 37.503 38.000 0.094 0.000 1.039 95 I HN 0.587 nan 8.210 nan 0.000 0.409 96 S N -0.247 115.398 115.700 -0.093 0.000 2.488 96 S HA -0.202 4.266 4.470 -0.003 0.000 0.246 96 S C 1.736 176.289 174.600 -0.079 0.000 0.992 96 S CA 1.589 59.763 58.200 -0.043 0.000 0.963 96 S CB -1.077 62.122 63.200 -0.002 0.000 0.754 96 S HN 0.659 nan 8.310 nan 0.000 0.519 97 T N -3.207 111.214 114.554 -0.222 0.000 3.086 97 T HA 0.283 4.631 4.350 -0.003 0.000 0.250 97 T C 1.043 175.714 174.700 -0.049 0.000 1.074 97 T CA -0.243 61.753 62.100 -0.173 0.000 0.988 97 T CB -0.301 68.427 68.868 -0.234 0.000 0.988 97 T HN 0.439 nan 8.240 nan 0.000 0.530 98 Y N 1.763 122.089 120.300 0.043 0.000 2.539 98 Y HA 0.463 5.011 4.550 -0.004 0.000 0.284 98 Y C 1.329 177.253 175.900 0.040 0.000 1.134 98 Y CA -1.030 57.094 58.100 0.040 0.000 1.251 98 Y CB -0.304 38.182 38.460 0.043 0.000 1.260 98 Y HN 0.265 nan 8.280 nan 0.000 0.528 99 V N -1.976 118.054 119.914 0.194 0.000 3.093 99 V HA 0.430 4.548 4.120 -0.003 0.000 0.320 99 V C 0.456 176.600 176.094 0.084 0.000 1.093 99 V CA -0.746 61.631 62.300 0.127 0.000 1.016 99 V CB 1.874 33.766 31.823 0.115 0.000 1.096 99 V HN 0.097 nan 8.190 nan 0.000 0.452 100 D N 1.128 121.573 120.400 0.074 0.000 2.350 100 D HA 0.459 5.097 4.640 -0.003 0.000 0.213 100 D C 0.525 176.851 176.300 0.042 0.000 1.031 100 D CA 1.414 55.448 54.000 0.056 0.000 0.861 100 D CB 1.249 42.087 40.800 0.064 0.000 0.926 100 D HN 0.988 nan 8.370 nan 0.000 0.520 101 A N 0.433 123.285 122.820 0.053 0.000 2.590 101 A HA 0.506 4.824 4.320 -0.003 0.000 0.296 101 A C -1.632 175.985 177.584 0.054 0.000 1.050 101 A CA -0.632 51.436 52.037 0.053 0.000 0.697 101 A CB 0.767 19.802 19.000 0.059 0.000 1.277 101 A HN 0.025 nan 8.150 nan 0.000 0.411 102 I N 2.104 122.703 120.570 0.048 0.000 2.382 102 I HA 0.356 4.524 4.170 -0.003 0.000 0.285 102 I C -0.651 175.444 176.117 -0.037 0.000 1.007 102 I CA -0.884 60.425 61.300 0.015 0.000 1.142 102 I CB 1.866 39.884 38.000 0.030 0.000 1.289 102 I HN 0.363 nan 8.210 nan 0.000 0.453 103 V N 7.491 127.342 119.914 -0.106 0.000 2.353 103 V HA 0.348 4.466 4.120 -0.003 0.000 0.264 103 V C 0.154 176.022 176.094 -0.376 0.000 1.049 103 V CA -0.286 61.845 62.300 -0.282 0.000 0.896 103 V CB 0.921 32.490 31.823 -0.422 0.000 1.025 103 V HN 0.703 nan 8.190 nan 0.000 0.475 104 M N 6.109 125.494 119.600 -0.359 0.000 2.465 104 M HA 0.692 5.170 4.480 -0.003 0.000 0.316 104 M C -0.932 175.104 176.300 -0.441 0.000 1.121 104 M CA -0.755 54.334 55.300 -0.351 0.000 0.934 104 M CB 2.398 34.971 32.600 -0.046 0.000 1.692 104 M HN 0.629 nan 8.290 nan 0.000 0.444 105 R N 3.140 123.325 120.500 -0.525 0.000 2.534 105 R HA 0.488 4.826 4.340 -0.003 0.000 0.301 105 R C -1.896 174.418 176.300 0.023 0.000 0.961 105 R CA -0.431 55.435 56.100 -0.391 0.000 0.871 105 R CB 1.272 31.142 30.300 -0.717 0.000 1.170 105 R HN 0.888 nan 8.270 nan 0.000 0.446 106 H N 4.184 123.232 119.070 -0.037 0.000 2.851 106 H HA 0.344 4.898 4.556 -0.003 0.000 0.372 106 H C -2.298 173.030 175.328 -0.000 0.000 1.158 106 H CA -2.188 53.861 56.048 0.000 0.000 1.159 106 H CB 2.855 32.526 29.762 -0.153 0.000 1.757 106 H HN 0.443 nan 8.280 nan 0.000 0.546 107 P HA 0.079 nan 4.420 nan 0.000 0.245 107 P C -0.635 176.784 177.300 0.198 0.000 1.212 107 P CA 0.556 63.772 63.100 0.194 0.000 0.774 107 P CB 0.490 32.264 31.700 0.123 0.000 0.999 108 Q N -0.008 119.939 119.800 0.245 0.000 2.330 108 Q HA 0.273 4.611 4.340 -0.003 0.000 0.269 108 Q C -0.475 175.478 176.000 -0.078 0.000 1.022 108 Q CA -0.722 55.088 55.803 0.011 0.000 0.796 108 Q CB 1.402 30.078 28.738 -0.102 0.000 1.271 108 Q HN -0.058 nan 8.270 nan 0.000 0.450 109 E N 0.686 120.866 120.200 -0.034 0.000 2.508 109 E HA 0.118 4.466 4.350 -0.003 0.000 0.266 109 E C 0.956 177.498 176.600 -0.097 0.000 1.010 109 E CA 1.652 58.028 56.400 -0.041 0.000 0.955 109 E CB 0.176 29.864 29.700 -0.019 0.000 0.946 109 E HN 0.822 nan 8.360 nan 0.000 0.454 110 G N 1.754 110.500 108.800 -0.091 0.000 2.187 110 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.261 110 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.261 110 G C 0.990 175.801 174.900 -0.149 0.000 1.000 110 G CA 0.782 45.816 45.100 -0.111 0.000 0.718 110 G HN 0.676 nan 8.290 nan 0.000 0.519 111 A N -0.463 122.238 122.820 -0.197 0.000 1.968 111 A HA 0.503 4.821 4.320 -0.003 0.000 0.217 111 A C 2.722 180.204 177.584 -0.171 0.000 1.169 111 A CA 2.026 53.891 52.037 -0.288 0.000 0.638 111 A CB -0.524 18.155 19.000 -0.535 0.000 0.812 111 A HN 1.675 nan 8.150 nan 0.000 0.446 112 A N -0.027 122.720 122.820 -0.122 0.000 1.929 112 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 112 A C 2.134 179.649 177.584 -0.115 0.000 1.176 112 A CA 1.743 53.720 52.037 -0.099 0.000 0.628 112 A CB -0.385 18.563 19.000 -0.088 0.000 0.816 112 A HN 0.447 nan 8.150 nan 0.000 0.444 113 R N -0.156 120.275 120.500 -0.116 0.000 2.083 113 R HA -0.133 4.205 4.340 -0.003 0.000 0.237 113 R C 1.870 178.087 176.300 -0.138 0.000 1.137 113 R CA 1.880 57.901 56.100 -0.130 0.000 0.951 113 R CB -1.015 29.218 30.300 -0.112 0.000 0.851 113 R HN 0.392 nan 8.270 nan 0.000 0.434 114 L N 0.423 121.586 121.223 -0.101 0.000 2.013 114 L HA -0.089 4.249 4.340 -0.003 0.000 0.212 114 L C 2.189 179.081 176.870 0.037 0.000 1.073 114 L CA 2.434 57.253 54.840 -0.036 0.000 0.753 114 L CB -1.137 40.911 42.059 -0.019 0.000 0.890 114 L HN 0.320 nan 8.230 nan 0.000 0.432 115 A N -1.289 121.537 122.820 0.009 0.000 1.978 115 A HA -0.263 4.054 4.320 -0.003 0.000 0.220 115 A C 2.366 179.927 177.584 -0.039 0.000 1.170 115 A CA 2.459 54.527 52.037 0.052 0.000 0.636 115 A CB -1.419 17.584 19.000 0.005 0.000 0.810 115 A HN 0.682 nan 8.150 nan 0.000 0.448 116 T N -1.577 112.848 114.554 -0.215 0.000 2.788 116 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 116 T C 1.366 175.888 174.700 -0.298 0.000 1.044 116 T CA 1.546 63.383 62.100 -0.440 0.000 1.139 116 T CB -0.539 67.922 68.868 -0.678 0.000 0.867 116 T HN 0.650 nan 8.240 nan 0.000 0.454 117 E N -0.111 119.891 120.200 -0.331 0.000 2.516 117 E HA 0.094 4.442 4.350 -0.003 0.000 0.199 117 E C 0.548 176.679 176.600 -0.783 0.000 1.069 117 E CA 0.485 56.562 56.400 -0.538 0.000 0.876 117 E CB -0.104 29.184 29.700 -0.687 0.000 0.843 117 E HN 0.638 nan 8.360 nan 0.000 0.530 118 F N -0.856 119.050 119.950 -0.072 0.000 2.754 118 F HA 0.050 4.575 4.527 -0.003 0.000 0.316 118 F C 1.024 176.803 175.800 -0.036 0.000 0.959 118 F CA -0.334 57.636 58.000 -0.050 0.000 1.148 118 F CB 0.329 39.298 39.000 -0.051 0.000 0.951 118 F HN -0.215 nan 8.300 nan 0.000 0.625 119 S N 1.567 117.339 115.700 0.120 0.000 2.437 119 S HA 0.411 4.879 4.470 -0.003 0.000 0.304 119 S C 0.587 175.234 174.600 0.078 0.000 1.167 119 S CA -0.237 58.015 58.200 0.088 0.000 1.106 119 S CB 0.088 63.338 63.200 0.084 0.000 1.099 119 S HN 0.330 nan 8.310 nan 0.000 0.524 120 G N 3.663 112.498 108.800 0.058 0.000 2.272 120 G HA2 0.217 4.175 3.960 -0.003 0.000 0.274 120 G HA3 0.217 4.175 3.960 -0.003 0.000 0.274 120 G C 0.716 175.639 174.900 0.039 0.000 1.136 120 G CA -0.177 44.948 45.100 0.041 0.000 1.098 120 G HN 1.506 nan 8.290 nan 0.000 0.425 121 N N -1.152 117.576 118.700 0.046 0.000 2.650 121 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 121 N C -0.215 175.279 175.510 -0.027 0.000 1.155 121 N CA 1.354 54.404 53.050 0.000 0.000 0.747 121 N CB -1.813 36.663 38.487 -0.020 0.000 1.132 121 N HN 0.451 nan 8.380 nan 0.000 0.564 122 V N -0.814 119.125 119.914 0.042 0.000 2.347 122 V HA 0.476 4.594 4.120 -0.003 0.000 0.280 122 V C -2.022 174.128 176.094 0.094 0.000 1.021 122 V CA -1.879 60.438 62.300 0.030 0.000 0.847 122 V CB 1.392 33.244 31.823 0.048 0.000 0.990 122 V HN -0.017 nan 8.190 nan 0.000 0.444 123 P HA 0.044 nan 4.420 nan 0.000 0.264 123 P C -0.616 176.803 177.300 0.197 0.000 1.183 123 P CA 0.243 63.337 63.100 -0.011 0.000 0.763 123 P CB 0.460 32.106 31.700 -0.089 0.000 0.807 124 V N 5.622 125.786 119.914 0.416 0.000 2.350 124 V HA 0.242 4.360 4.120 -0.003 0.000 0.285 124 V C 0.160 176.322 176.094 0.113 0.000 1.014 124 V CA -0.413 61.987 62.300 0.168 0.000 0.831 124 V CB 0.997 32.836 31.823 0.027 0.000 1.000 124 V HN 0.375 nan 8.190 nan 0.000 0.433 125 L N 4.535 125.787 121.223 0.049 0.000 2.259 125 L HA 0.411 4.749 4.340 -0.003 0.000 0.288 125 L C 0.558 177.385 176.870 -0.072 0.000 1.051 125 L CA -0.412 54.451 54.840 0.038 0.000 0.824 125 L CB 0.800 42.922 42.059 0.106 0.000 1.206 125 L HN 0.580 nan 8.230 nan 0.000 0.429 126 N N 2.823 121.495 118.700 -0.046 0.000 2.406 126 N HA 0.083 4.821 4.740 -0.003 0.000 0.274 126 N C 0.694 176.094 175.510 -0.183 0.000 1.249 126 N CA 0.385 53.369 53.050 -0.110 0.000 0.951 126 N CB 1.293 39.746 38.487 -0.057 0.000 1.241 126 N HN 0.702 nan 8.380 nan 0.000 0.485 127 A N 3.417 126.029 122.820 -0.347 0.000 1.824 127 A HA 0.188 4.506 4.320 -0.003 0.000 0.215 127 A C 0.973 178.224 177.584 -0.555 0.000 1.209 127 A CA 1.415 53.188 52.037 -0.441 0.000 0.614 127 A CB -0.878 17.704 19.000 -0.696 0.000 0.852 127 A HN 0.659 nan 8.150 nan 0.000 0.447 128 G N -0.313 108.191 108.800 -0.494 0.000 2.704 128 G HA2 0.450 4.408 3.960 -0.003 0.000 0.280 128 G HA3 0.450 4.408 3.960 -0.003 0.000 0.280 128 G C -1.803 172.997 174.900 -0.168 0.000 1.499 128 G CA -0.230 44.590 45.100 -0.466 0.000 1.146 128 G HN 0.198 nan 8.290 nan 0.000 0.558 129 D N 2.411 122.762 120.400 -0.083 0.000 2.348 129 D HA 0.343 4.981 4.640 -0.003 0.000 0.253 129 D C 1.287 177.612 176.300 0.042 0.000 1.161 129 D CA 0.116 54.106 54.000 -0.016 0.000 0.876 129 D CB 1.219 42.014 40.800 -0.009 0.000 1.160 129 D HN 0.520 nan 8.370 nan 0.000 0.459 130 G N 2.952 111.785 108.800 0.055 0.000 2.215 130 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.266 130 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.266 130 G C 1.013 175.986 174.900 0.120 0.000 0.831 130 G CA 0.921 46.074 45.100 0.089 0.000 1.010 130 G HN 1.076 nan 8.290 nan 0.000 0.346 131 S N 1.209 117.002 115.700 0.155 0.000 3.023 131 S HA -0.364 4.104 4.470 -0.003 0.000 0.318 131 S C 1.281 176.053 174.600 0.285 0.000 1.285 131 S CA 2.117 60.452 58.200 0.223 0.000 1.050 131 S CB -1.335 62.046 63.200 0.302 0.000 1.161 131 S HN 1.102 nan 8.310 nan 0.000 0.702 132 N N 0.326 119.157 118.700 0.218 0.000 2.107 132 N HA 0.270 5.008 4.740 -0.003 0.000 0.230 132 N C 0.278 175.946 175.510 0.265 0.000 1.139 132 N CA 0.462 53.646 53.050 0.223 0.000 1.110 132 N CB -0.072 38.462 38.487 0.079 0.000 1.474 132 N HN 0.415 nan 8.380 nan 0.000 0.525 133 Q N -0.429 119.464 119.800 0.155 0.000 2.199 133 Q HA 0.218 4.556 4.340 -0.003 0.000 0.232 133 Q C -0.836 175.278 176.000 0.190 0.000 0.969 133 Q CA -0.111 55.791 55.803 0.165 0.000 0.925 133 Q CB 0.940 29.738 28.738 0.099 0.000 1.198 133 Q HN 0.626 nan 8.270 nan 0.000 0.494 134 H N 0.400 119.527 119.070 0.096 0.000 2.980 134 H HA 0.197 4.750 4.556 -0.004 0.000 0.254 134 H C -2.283 173.111 175.328 0.110 0.000 1.406 134 H CA -1.365 54.741 56.048 0.096 0.000 1.479 134 H CB 0.690 30.514 29.762 0.103 0.000 2.097 134 H HN 0.238 nan 8.280 nan 0.000 0.658 135 P HA -0.142 nan 4.420 nan 0.000 0.215 135 P C 1.606 179.058 177.300 0.253 0.000 1.153 135 P CA 2.394 65.623 63.100 0.215 0.000 0.853 135 P CB 0.222 32.018 31.700 0.159 0.000 0.788 136 T N -3.407 111.347 114.554 0.334 0.000 2.995 136 T HA -0.149 4.199 4.350 -0.003 0.000 0.269 136 T C 1.892 176.769 174.700 0.296 0.000 1.091 136 T CA 0.929 63.234 62.100 0.342 0.000 1.128 136 T CB -0.662 68.502 68.868 0.494 0.000 0.891 136 T HN 0.033 nan 8.240 nan 0.000 0.492 137 Q N 1.412 121.384 119.800 0.286 0.000 2.269 137 Q HA 0.068 4.406 4.340 -0.003 0.000 0.201 137 Q C 2.152 178.203 176.000 0.085 0.000 0.946 137 Q CA 1.466 57.285 55.803 0.027 0.000 0.877 137 Q CB -0.874 27.529 28.738 -0.559 0.000 0.963 137 Q HN 0.489 nan 8.270 nan 0.000 0.472 138 T N 0.863 115.488 114.554 0.119 0.000 2.904 138 T HA 0.013 4.361 4.350 -0.003 0.000 0.267 138 T C 1.564 176.351 174.700 0.145 0.000 1.059 138 T CA 0.964 63.133 62.100 0.115 0.000 1.137 138 T CB -0.092 68.846 68.868 0.117 0.000 0.879 138 T HN 0.220 nan 8.240 nan 0.000 0.467 139 L N 0.666 121.987 121.223 0.163 0.000 2.027 139 L HA -0.041 4.297 4.340 -0.003 0.000 0.206 139 L C 2.416 179.413 176.870 0.211 0.000 1.074 139 L CA 1.157 56.103 54.840 0.177 0.000 0.745 139 L CB -0.762 41.388 42.059 0.151 0.000 0.898 139 L HN 0.270 nan 8.230 nan 0.000 0.433 140 L N -0.615 120.722 121.223 0.190 0.000 2.012 140 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 140 L C 2.312 179.350 176.870 0.281 0.000 1.073 140 L CA 1.268 56.247 54.840 0.232 0.000 0.748 140 L CB -0.993 41.178 42.059 0.187 0.000 0.891 140 L HN 0.283 nan 8.230 nan 0.000 0.431 141 D N 0.595 121.131 120.400 0.227 0.000 2.106 141 D HA -0.170 4.468 4.640 -0.003 0.000 0.191 141 D C 2.450 178.848 176.300 0.164 0.000 0.997 141 D CA 1.369 55.498 54.000 0.215 0.000 0.834 141 D CB -0.295 40.600 40.800 0.158 0.000 0.956 141 D HN 0.287 nan 8.370 nan 0.000 0.448 142 L N -0.248 121.058 121.223 0.139 0.000 1.976 142 L HA -0.165 4.172 4.340 -0.003 0.000 0.209 142 L C 2.533 179.467 176.870 0.107 0.000 1.071 142 L CA 1.018 55.903 54.840 0.075 0.000 0.746 142 L CB -0.636 41.477 42.059 0.089 0.000 0.890 142 L HN -0.031 nan 8.230 nan 0.000 0.432 143 F N 0.866 120.857 119.950 0.069 0.000 2.192 143 F HA -0.276 4.249 4.527 -0.004 0.000 0.301 143 F C 2.390 178.249 175.800 0.100 0.000 1.079 143 F CA 2.088 60.138 58.000 0.083 0.000 1.303 143 F CB -0.247 38.828 39.000 0.124 0.000 1.024 143 F HN -0.007 nan 8.300 nan 0.000 0.494 144 T N 0.759 115.475 114.554 0.270 0.000 2.809 144 T HA -0.069 4.279 4.350 -0.003 0.000 0.260 144 T C 2.105 176.839 174.700 0.057 0.000 1.039 144 T CA 1.501 63.742 62.100 0.236 0.000 1.141 144 T CB -0.345 68.741 68.868 0.364 0.000 0.869 144 T HN 0.214 nan 8.240 nan 0.000 0.437 145 I N 1.240 121.834 120.570 0.040 0.000 2.127 145 I HA -0.259 3.909 4.170 -0.003 0.000 0.241 145 I C 2.885 178.928 176.117 -0.123 0.000 1.075 145 I CA 1.548 62.824 61.300 -0.040 0.000 1.334 145 I CB -0.329 37.647 38.000 -0.041 0.000 1.040 145 I HN 0.306 nan 8.210 nan 0.000 0.405 146 Q N 0.765 120.474 119.800 -0.152 0.000 2.170 146 Q HA -0.285 4.053 4.340 -0.003 0.000 0.203 146 Q C 2.046 177.914 176.000 -0.220 0.000 0.976 146 Q CA 1.827 57.514 55.803 -0.193 0.000 0.858 146 Q CB -0.068 28.547 28.738 -0.204 0.000 0.907 146 Q HN 0.529 nan 8.270 nan 0.000 0.433 147 E N -0.347 119.695 120.200 -0.264 0.000 2.007 147 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 147 E C 1.927 178.397 176.600 -0.216 0.000 0.999 147 E CA 2.203 58.445 56.400 -0.263 0.000 0.811 147 E CB -0.093 29.459 29.700 -0.246 0.000 0.762 147 E HN 0.600 nan 8.360 nan 0.000 0.450 148 T N -0.746 113.654 114.554 -0.257 0.000 2.737 148 T HA -0.128 4.220 4.350 -0.003 0.000 0.265 148 T C 1.850 176.399 174.700 -0.252 0.000 1.038 148 T CA 0.968 62.848 62.100 -0.368 0.000 1.144 148 T CB -0.178 68.363 68.868 -0.545 0.000 0.866 148 T HN 0.074 nan 8.240 nan 0.000 0.434 149 Q N 0.828 120.512 119.800 -0.193 0.000 2.354 149 Q HA 0.259 4.597 4.340 -0.003 0.000 0.203 149 Q C 2.154 178.076 176.000 -0.130 0.000 0.933 149 Q CA 1.008 56.723 55.803 -0.146 0.000 0.901 149 Q CB -0.332 28.332 28.738 -0.124 0.000 1.007 149 Q HN 0.819 nan 8.270 nan 0.000 0.495 150 G N 1.818 110.533 108.800 -0.142 0.000 2.176 150 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.253 150 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.253 150 G C 0.245 175.080 174.900 -0.110 0.000 0.979 150 G CA 0.616 45.642 45.100 -0.122 0.000 0.641 150 G HN 0.446 nan 8.290 nan 0.000 0.530 151 R N -1.959 118.467 120.500 -0.123 0.000 2.747 151 R HA 0.789 5.126 4.340 -0.003 0.000 0.272 151 R C -0.001 176.186 176.300 -0.189 0.000 1.032 151 R CA -0.940 55.087 56.100 -0.121 0.000 0.896 151 R CB 0.268 30.518 30.300 -0.082 0.000 1.253 151 R HN 0.148 nan 8.270 nan 0.000 0.461 152 L N -0.228 120.847 121.223 -0.247 0.000 2.920 152 L HA 0.274 4.612 4.340 -0.003 0.000 0.257 152 L C -0.584 176.087 176.870 -0.331 0.000 1.150 152 L CA -0.167 54.384 54.840 -0.483 0.000 0.959 152 L CB 0.493 41.873 42.059 -1.133 0.000 1.321 152 L HN 0.689 nan 8.230 nan 0.000 0.555 153 D N -1.328 119.009 120.400 -0.106 0.000 2.350 153 D HA 0.206 4.844 4.640 -0.003 0.000 0.238 153 D C -0.423 175.859 176.300 -0.030 0.000 0.989 153 D CA -0.632 53.371 54.000 0.005 0.000 0.921 153 D CB 1.095 41.963 40.800 0.114 0.000 1.297 153 D HN -0.171 nan 8.370 nan 0.000 0.490 154 N N -0.159 118.522 118.700 -0.031 0.000 2.726 154 N HA -0.131 4.607 4.740 -0.003 0.000 0.253 154 N C -1.040 174.454 175.510 -0.028 0.000 1.059 154 N CA 0.421 53.453 53.050 -0.030 0.000 0.701 154 N CB -1.216 37.270 38.487 -0.003 0.000 0.899 154 N HN 0.498 nan 8.380 nan 0.000 0.548 155 L N 0.376 121.542 121.223 -0.095 0.000 2.370 155 L HA 0.399 4.737 4.340 -0.003 0.000 0.266 155 L C -0.017 176.760 176.870 -0.155 0.000 1.002 155 L CA -0.809 53.986 54.840 -0.074 0.000 0.818 155 L CB 1.693 43.669 42.059 -0.138 0.000 1.325 155 L HN 0.087 nan 8.230 nan 0.000 0.418 156 H N 1.365 120.340 119.070 -0.160 0.000 2.746 156 H HA 0.383 4.936 4.556 -0.004 0.000 0.269 156 H C -0.739 174.534 175.328 -0.092 0.000 1.248 156 H CA -0.276 55.690 56.048 -0.136 0.000 1.258 156 H CB 0.820 30.623 29.762 0.067 0.000 1.441 156 H HN 0.115 nan 8.280 nan 0.000 0.508 157 V N 2.191 121.976 119.914 -0.214 0.000 2.394 157 V HA 0.638 4.756 4.120 -0.003 0.000 0.282 157 V C 0.451 176.593 176.094 0.079 0.000 1.031 157 V CA -0.882 61.377 62.300 -0.069 0.000 0.881 157 V CB 1.246 32.974 31.823 -0.159 0.000 0.982 157 V HN 0.796 nan 8.190 nan 0.000 0.451 158 A N 6.649 129.610 122.820 0.235 0.000 2.317 158 A HA 0.915 5.233 4.320 -0.003 0.000 0.327 158 A C -0.428 177.329 177.584 0.288 0.000 1.178 158 A CA -0.645 51.570 52.037 0.298 0.000 0.817 158 A CB 0.973 20.112 19.000 0.232 0.000 1.189 158 A HN 0.820 nan 8.150 nan 0.000 0.489 159 M N 3.599 123.402 119.600 0.339 0.000 2.134 159 M HA 0.269 4.747 4.480 -0.003 0.000 0.310 159 M C -0.095 176.348 176.300 0.239 0.000 0.966 159 M CA -0.401 55.111 55.300 0.353 0.000 0.922 159 M CB 1.892 34.748 32.600 0.426 0.000 1.537 159 M HN 0.416 nan 8.290 nan 0.000 0.424 160 V N 1.539 121.543 119.914 0.149 0.000 2.922 160 V HA 0.154 4.272 4.120 -0.003 0.000 0.242 160 V C 1.496 177.651 176.094 0.102 0.000 1.094 160 V CA 1.129 63.448 62.300 0.032 0.000 1.106 160 V CB -0.104 31.705 31.823 -0.023 0.000 0.799 160 V HN 1.016 nan 8.190 nan 0.000 0.474 161 G N 0.419 109.288 108.800 0.117 0.000 2.393 161 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.268 161 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.268 161 G C -0.272 174.718 174.900 0.150 0.000 1.472 161 G CA 0.292 45.475 45.100 0.138 0.000 1.059 161 G HN 0.433 nan 8.290 nan 0.000 0.555 162 D N 0.061 120.531 120.400 0.116 0.000 2.344 162 D HA 0.097 4.735 4.640 -0.003 0.000 0.253 162 D C 1.416 177.741 176.300 0.042 0.000 1.255 162 D CA -0.096 53.970 54.000 0.110 0.000 0.894 162 D CB 0.412 41.295 40.800 0.138 0.000 1.067 162 D HN 0.172 nan 8.370 nan 0.000 0.492 163 L N 3.293 124.521 121.223 0.008 0.000 2.509 163 L HA 0.074 4.412 4.340 -0.003 0.000 0.222 163 L C 2.282 179.087 176.870 -0.109 0.000 1.123 163 L CA 0.149 54.938 54.840 -0.085 0.000 0.856 163 L CB -0.130 41.852 42.059 -0.129 0.000 0.985 163 L HN 0.386 nan 8.230 nan 0.000 0.456 164 K N 0.329 120.665 120.400 -0.105 0.000 2.098 164 K HA -0.096 4.222 4.320 -0.003 0.000 0.203 164 K C 1.187 177.650 176.600 -0.228 0.000 1.051 164 K CA 1.131 57.292 56.287 -0.210 0.000 0.957 164 K CB 0.158 32.399 32.500 -0.431 0.000 0.738 164 K HN 0.167 nan 8.250 nan 0.000 0.447 165 Y N -0.109 120.221 120.300 0.049 0.000 2.555 165 Y HA 0.303 4.851 4.550 -0.002 0.000 0.259 165 Y C 0.693 176.553 175.900 -0.067 0.000 1.179 165 Y CA -0.372 57.758 58.100 0.050 0.000 1.230 165 Y CB 0.986 39.477 38.460 0.053 0.000 1.146 165 Y HN 0.017 nan 8.280 nan 0.000 0.526 166 G N 1.390 110.094 108.800 -0.160 0.000 2.770 166 G HA2 0.152 4.110 3.960 -0.003 0.000 0.307 166 G HA3 0.152 4.110 3.960 -0.003 0.000 0.307 166 G C 1.012 175.588 174.900 -0.540 0.000 0.863 166 G CA -0.631 44.319 45.100 -0.250 0.000 1.595 166 G HN 0.509 nan 8.290 nan 0.000 0.496 167 R N 0.735 121.103 120.500 -0.220 0.000 2.249 167 R HA -0.137 4.200 4.340 -0.003 0.000 0.230 167 R C 1.736 178.046 176.300 0.017 0.000 1.121 167 R CA 1.753 57.833 56.100 -0.032 0.000 0.997 167 R CB -0.758 29.653 30.300 0.185 0.000 0.867 167 R HN 0.423 nan 8.270 nan 0.000 0.465 168 T N -0.842 113.698 114.554 -0.024 0.000 2.978 168 T HA -0.004 4.344 4.350 -0.003 0.000 0.262 168 T C 2.052 176.745 174.700 -0.013 0.000 1.063 168 T CA 0.696 62.806 62.100 0.016 0.000 1.140 168 T CB -0.088 68.815 68.868 0.059 0.000 0.886 168 T HN 0.245 nan 8.240 nan 0.000 0.470 169 V N -0.465 119.403 119.914 -0.076 0.000 2.878 169 V HA 0.070 4.188 4.120 -0.003 0.000 0.250 169 V C 2.176 178.214 176.094 -0.094 0.000 1.075 169 V CA 0.899 63.127 62.300 -0.120 0.000 1.096 169 V CB -1.176 30.591 31.823 -0.094 0.000 0.724 169 V HN 0.541 nan 8.190 nan 0.000 0.467 170 H N 1.146 120.169 119.070 -0.079 0.000 2.290 170 H HA -0.104 4.450 4.556 -0.003 0.000 0.298 170 H C 2.654 177.950 175.328 -0.053 0.000 1.087 170 H CA 1.804 57.797 56.048 -0.091 0.000 1.291 170 H CB -0.029 29.742 29.762 0.016 0.000 1.369 170 H HN 0.503 nan 8.280 nan 0.000 0.492 171 S N 0.844 116.628 115.700 0.140 0.000 2.338 171 S HA -0.134 4.334 4.470 -0.003 0.000 0.218 171 S C 2.118 176.747 174.600 0.049 0.000 1.032 171 S CA 0.952 59.213 58.200 0.101 0.000 0.999 171 S CB -0.399 62.877 63.200 0.127 0.000 0.905 171 S HN 0.177 nan 8.310 nan 0.000 0.439 172 L N 2.061 123.283 121.223 -0.003 0.000 2.189 172 L HA -0.110 4.228 4.340 -0.003 0.000 0.214 172 L C 2.019 178.890 176.870 0.000 0.000 1.097 172 L CA 1.817 56.635 54.840 -0.038 0.000 0.764 172 L CB -1.325 40.602 42.059 -0.221 0.000 0.900 172 L HN 0.255 nan 8.230 nan 0.000 0.436 173 T N -1.144 113.375 114.554 -0.059 0.000 2.896 173 T HA -0.121 4.227 4.350 -0.003 0.000 0.263 173 T C 1.747 176.383 174.700 -0.107 0.000 1.050 173 T CA 1.351 63.361 62.100 -0.151 0.000 1.140 173 T CB -0.089 68.572 68.868 -0.344 0.000 0.877 173 T HN 0.497 nan 8.240 nan 0.000 0.457 174 Q N 0.641 120.413 119.800 -0.047 0.000 2.230 174 Q HA 0.145 4.483 4.340 -0.003 0.000 0.202 174 Q C 2.592 178.636 176.000 0.074 0.000 0.963 174 Q CA 1.065 56.865 55.803 -0.005 0.000 0.866 174 Q CB -0.187 28.562 28.738 0.018 0.000 0.931 174 Q HN 0.530 nan 8.270 nan 0.000 0.452 175 A N 0.853 123.744 122.820 0.119 0.000 1.874 175 A HA -0.042 4.276 4.320 -0.003 0.000 0.214 175 A C 1.968 179.762 177.584 0.349 0.000 1.189 175 A CA 0.638 52.799 52.037 0.207 0.000 0.615 175 A CB -0.445 18.672 19.000 0.196 0.000 0.830 175 A HN 0.260 nan 8.150 nan 0.000 0.443 176 L N -0.574 120.840 121.223 0.318 0.000 2.362 176 L HA -0.095 4.243 4.340 -0.003 0.000 0.219 176 L C 2.436 179.585 176.870 0.465 0.000 1.134 176 L CA 0.720 55.801 54.840 0.402 0.000 0.807 176 L CB -0.270 42.022 42.059 0.388 0.000 0.927 176 L HN 0.444 nan 8.230 nan 0.000 0.447 177 A N -0.759 122.273 122.820 0.352 0.000 2.302 177 A HA 0.018 4.336 4.320 -0.003 0.000 0.219 177 A C 1.616 179.290 177.584 0.150 0.000 1.243 177 A CA 0.252 52.443 52.037 0.257 0.000 0.856 177 A CB -0.178 18.895 19.000 0.121 0.000 0.893 177 A HN 0.255 nan 8.150 nan 0.000 0.491 178 K N -0.929 119.562 120.400 0.153 0.000 2.399 178 K HA 0.326 4.643 4.320 -0.003 0.000 0.204 178 K C -1.183 175.207 176.600 -0.350 0.000 1.023 178 K CA 0.020 56.250 56.287 -0.095 0.000 1.127 178 K CB 0.380 32.781 32.500 -0.166 0.000 0.856 178 K HN 0.440 nan 8.250 nan 0.000 0.514 179 F N 0.491 120.472 119.950 0.052 0.000 2.577 179 F HA 0.259 4.784 4.527 -0.003 0.000 0.318 179 F C 0.353 176.166 175.800 0.022 0.000 1.065 179 F CA -1.265 56.754 58.000 0.031 0.000 0.929 179 F CB 1.260 40.274 39.000 0.023 0.000 1.237 179 F HN -0.174 nan 8.300 nan 0.000 0.468 180 D N 0.636 121.141 120.400 0.174 0.000 2.362 180 D HA 0.270 4.908 4.640 -0.003 0.000 0.242 180 D C 0.850 177.187 176.300 0.062 0.000 1.132 180 D CA 0.990 55.045 54.000 0.092 0.000 0.907 180 D CB 1.178 42.014 40.800 0.060 0.000 1.195 180 D HN 0.877 nan 8.370 nan 0.000 0.429 181 G N 1.935 110.751 108.800 0.026 0.000 2.341 181 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.292 181 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.292 181 G C 0.077 174.925 174.900 -0.086 0.000 1.021 181 G CA -0.073 45.015 45.100 -0.020 0.000 0.905 181 G HN 0.473 nan 8.290 nan 0.000 0.508 182 N N -0.097 118.544 118.700 -0.099 0.000 2.456 182 N HA 0.449 5.187 4.740 -0.003 0.000 0.288 182 N C 0.143 175.386 175.510 -0.445 0.000 1.059 182 N CA -0.331 52.544 53.050 -0.292 0.000 0.946 182 N CB 1.340 39.656 38.487 -0.285 0.000 1.150 182 N HN 0.457 nan 8.380 nan 0.000 0.479 183 R N 2.381 122.466 120.500 -0.692 0.000 2.393 183 R HA 0.389 4.727 4.340 -0.003 0.000 0.315 183 R C -1.081 174.609 176.300 -1.017 0.000 0.952 183 R CA -0.449 55.213 56.100 -0.729 0.000 0.842 183 R CB 0.591 30.400 30.300 -0.819 0.000 1.163 183 R HN 0.334 nan 8.270 nan 0.000 0.450 184 F N 3.200 122.807 119.950 -0.571 0.000 2.432 184 F HA 0.423 4.948 4.527 -0.004 0.000 0.329 184 F C -0.585 174.664 175.800 -0.919 0.000 1.076 184 F CA -0.630 56.942 58.000 -0.713 0.000 1.018 184 F CB 1.204 39.752 39.000 -0.753 0.000 1.201 184 F HN 0.369 nan 8.300 nan 0.000 0.489 185 Y N 2.078 122.210 120.300 -0.280 0.000 2.363 185 Y HA 0.431 4.979 4.550 -0.004 0.000 0.325 185 Y C -1.178 174.666 175.900 -0.094 0.000 0.984 185 Y CA -1.444 56.595 58.100 -0.102 0.000 1.248 185 Y CB 0.682 39.170 38.460 0.046 0.000 1.116 185 Y HN 0.288 nan 8.280 nan 0.000 0.470 186 F N 4.457 124.621 119.950 0.356 0.000 2.391 186 F HA 0.535 5.060 4.527 -0.004 0.000 0.359 186 F C 0.042 175.925 175.800 0.140 0.000 1.122 186 F CA -1.478 56.639 58.000 0.195 0.000 1.120 186 F CB 0.561 39.629 39.000 0.113 0.000 1.142 186 F HN 0.233 nan 8.300 nan 0.000 0.483 187 I N 3.299 124.007 120.570 0.231 0.000 2.433 187 I HA 0.837 5.005 4.170 -0.003 0.000 0.292 187 I C -0.176 175.925 176.117 -0.026 0.000 1.001 187 I CA -0.638 60.653 61.300 -0.017 0.000 1.119 187 I CB 1.616 39.435 38.000 -0.302 0.000 1.289 187 I HN 0.722 nan 8.210 nan 0.000 0.438 188 A N 7.162 130.086 122.820 0.174 0.000 2.481 188 A HA 0.574 4.892 4.320 -0.003 0.000 0.295 188 A C -3.011 174.837 177.584 0.440 0.000 0.986 188 A CA -0.897 51.425 52.037 0.476 0.000 0.617 188 A CB 0.766 19.913 19.000 0.245 0.000 1.364 188 A HN 0.440 nan 8.150 nan 0.000 0.452 189 P HA 0.207 nan 4.420 nan 0.000 0.271 189 P C -0.314 177.062 177.300 0.127 0.000 1.216 189 P CA 0.232 63.432 63.100 0.166 0.000 0.776 189 P CB 0.614 32.364 31.700 0.083 0.000 0.881 190 D N 2.630 123.091 120.400 0.102 0.000 2.172 190 D HA -0.209 4.429 4.640 -0.003 0.000 0.196 190 D C 1.978 178.307 176.300 0.050 0.000 0.999 190 D CA 2.171 56.215 54.000 0.074 0.000 0.856 190 D CB -0.660 40.177 40.800 0.062 0.000 0.934 190 D HN 0.486 nan 8.370 nan 0.000 0.453 191 A N 0.012 122.863 122.820 0.051 0.000 1.930 191 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 191 A C 1.739 179.339 177.584 0.027 0.000 1.175 191 A CA 0.780 52.842 52.037 0.041 0.000 0.627 191 A CB -0.293 18.740 19.000 0.056 0.000 0.815 191 A HN 0.283 nan 8.150 nan 0.000 0.443 192 L N -0.142 121.106 121.223 0.042 0.000 3.108 192 L HA 0.435 4.773 4.340 -0.003 0.000 0.251 192 L C 0.702 177.564 176.870 -0.013 0.000 1.315 192 L CA -0.502 54.345 54.840 0.012 0.000 1.048 192 L CB -0.085 42.028 42.059 0.090 0.000 1.432 192 L HN 0.295 nan 8.230 nan 0.000 0.543 193 A N 0.478 123.282 122.820 -0.028 0.000 2.366 193 A HA 0.331 4.649 4.320 -0.003 0.000 0.250 193 A C 0.244 177.737 177.584 -0.151 0.000 1.099 193 A CA -0.395 51.613 52.037 -0.048 0.000 0.794 193 A CB 0.229 19.213 19.000 -0.027 0.000 1.056 193 A HN 0.355 nan 8.150 nan 0.000 0.499 194 M N 1.272 120.720 119.600 -0.252 0.000 2.269 194 M HA 0.256 4.734 4.480 -0.003 0.000 0.350 194 M C -2.245 173.813 176.300 -0.404 0.000 1.429 194 M CA -1.745 53.283 55.300 -0.453 0.000 1.063 194 M CB -0.339 31.729 32.600 -0.887 0.000 1.841 194 M HN 0.286 nan 8.290 nan 0.000 0.455 195 P HA -0.024 nan 4.420 nan 0.000 0.265 195 P C -0.180 176.840 177.300 -0.467 0.000 1.187 195 P CA 0.046 62.920 63.100 -0.375 0.000 0.766 195 P CB 0.511 31.942 31.700 -0.449 0.000 0.820 196 Q N 3.823 123.466 119.800 -0.262 0.000 2.061 196 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 196 Q C 1.791 177.653 176.000 -0.229 0.000 0.984 196 Q CA 2.067 57.742 55.803 -0.212 0.000 0.846 196 Q CB -1.271 27.422 28.738 -0.075 0.000 0.902 196 Q HN 0.633 nan 8.270 nan 0.000 0.421 197 Y N -1.151 119.040 120.300 -0.181 0.000 2.283 197 Y HA -0.194 4.353 4.550 -0.004 0.000 0.285 197 Y C 1.570 177.352 175.900 -0.197 0.000 1.176 197 Y CA 0.995 58.995 58.100 -0.166 0.000 1.229 197 Y CB -0.539 37.822 38.460 -0.164 0.000 0.975 197 Y HN 0.105 nan 8.280 nan 0.000 0.537 198 I N 0.676 120.736 120.570 -0.850 0.000 2.235 198 I HA -0.207 3.961 4.170 -0.003 0.000 0.241 198 I C 2.551 178.352 176.117 -0.527 0.000 1.085 198 I CA 1.029 61.900 61.300 -0.715 0.000 1.378 198 I CB -1.134 36.341 38.000 -0.875 0.000 1.076 198 I HN 0.374 nan 8.210 nan 0.000 0.415 199 L N 0.533 121.401 121.223 -0.592 0.000 2.043 199 L HA -0.267 4.071 4.340 -0.003 0.000 0.212 199 L C 2.252 178.964 176.870 -0.264 0.000 1.075 199 L CA 1.518 55.982 54.840 -0.626 0.000 0.752 199 L CB -0.784 40.914 42.059 -0.601 0.000 0.891 199 L HN 0.273 nan 8.230 nan 0.000 0.432 200 D N -0.347 119.958 120.400 -0.159 0.000 2.144 200 D HA -0.224 4.414 4.640 -0.003 0.000 0.199 200 D C 2.153 178.434 176.300 -0.033 0.000 0.984 200 D CA 1.219 55.196 54.000 -0.038 0.000 0.834 200 D CB -0.080 40.711 40.800 -0.016 0.000 0.955 200 D HN 0.340 nan 8.370 nan 0.000 0.465 201 M N 0.244 119.793 119.600 -0.085 0.000 2.175 201 M HA -0.129 4.349 4.480 -0.003 0.000 0.264 201 M C 1.906 178.184 176.300 -0.037 0.000 1.063 201 M CA 1.034 56.301 55.300 -0.056 0.000 1.119 201 M CB 0.055 32.607 32.600 -0.079 0.000 1.377 201 M HN -0.027 nan 8.290 nan 0.000 0.415 202 L N 0.100 121.278 121.223 -0.075 0.000 2.027 202 L HA -0.241 4.097 4.340 -0.003 0.000 0.206 202 L C 2.095 179.048 176.870 0.138 0.000 1.074 202 L CA 1.291 56.144 54.840 0.021 0.000 0.745 202 L CB -0.985 41.052 42.059 -0.036 0.000 0.898 202 L HN 0.308 nan 8.230 nan 0.000 0.433 203 D N -0.202 120.301 120.400 0.173 0.000 2.117 203 D HA -0.231 4.407 4.640 -0.003 0.000 0.197 203 D C 1.956 178.313 176.300 0.095 0.000 0.987 203 D CA 1.373 55.477 54.000 0.174 0.000 0.829 203 D CB -0.119 40.794 40.800 0.189 0.000 0.961 203 D HN 0.470 nan 8.370 nan 0.000 0.460 204 E N 1.601 121.839 120.200 0.064 0.000 2.049 204 E HA -0.229 4.119 4.350 -0.003 0.000 0.198 204 E C 1.391 178.017 176.600 0.043 0.000 1.007 204 E CA 1.164 57.590 56.400 0.042 0.000 0.809 204 E CB -0.021 29.694 29.700 0.026 0.000 0.749 204 E HN 0.149 nan 8.360 nan 0.000 0.450 205 K N -0.281 120.148 120.400 0.049 0.000 2.486 205 K HA 0.035 4.353 4.320 -0.003 0.000 0.194 205 K C 0.883 177.522 176.600 0.065 0.000 1.033 205 K CA 0.514 56.831 56.287 0.050 0.000 1.004 205 K CB 0.076 32.608 32.500 0.052 0.000 0.798 205 K HN 0.413 nan 8.250 nan 0.000 0.495 206 G N 2.512 111.360 108.800 0.081 0.000 2.323 206 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.292 206 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.292 206 G C 0.027 174.985 174.900 0.097 0.000 1.040 206 G CA -0.092 45.056 45.100 0.080 0.000 0.942 206 G HN 0.159 nan 8.290 nan 0.000 0.506 207 I N 0.437 121.100 120.570 0.155 0.000 2.499 207 I HA 0.571 4.739 4.170 -0.003 0.000 0.296 207 I C 1.024 177.282 176.117 0.235 0.000 0.992 207 I CA -0.636 60.777 61.300 0.188 0.000 1.297 207 I CB 1.396 39.554 38.000 0.264 0.000 1.410 207 I HN 0.381 nan 8.210 nan 0.000 0.507 208 A N 8.069 130.969 122.820 0.133 0.000 2.366 208 A HA 0.539 4.857 4.320 -0.003 0.000 0.272 208 A C -0.656 177.019 177.584 0.152 0.000 1.135 208 A CA -0.357 51.709 52.037 0.048 0.000 0.804 208 A CB 0.311 19.263 19.000 -0.080 0.000 1.064 208 A HN 0.788 nan 8.150 nan 0.000 0.499 209 W N 1.342 122.602 121.300 -0.067 0.000 3.372 209 W HA 0.640 5.298 4.660 -0.004 0.000 0.315 209 W C -1.004 175.458 176.519 -0.096 0.000 1.223 209 W CA -0.361 56.904 57.345 -0.134 0.000 1.202 209 W CB 0.763 30.195 29.460 -0.047 0.000 1.367 209 W HN 1.062 nan 8.180 nan 0.000 0.531 210 S N 2.046 117.793 115.700 0.078 0.000 2.618 210 S HA 0.826 5.294 4.470 -0.003 0.000 0.277 210 S C -1.283 173.342 174.600 0.042 0.000 1.138 210 S CA -1.047 57.121 58.200 -0.052 0.000 0.844 210 S CB 2.411 65.576 63.200 -0.058 0.000 1.127 210 S HN 0.539 nan 8.310 nan 0.000 0.474 211 L N 1.833 122.967 121.223 -0.147 0.000 2.334 211 L HA 0.674 5.012 4.340 -0.003 0.000 0.273 211 L C -0.524 176.053 176.870 -0.490 0.000 1.013 211 L CA -0.756 54.040 54.840 -0.075 0.000 0.816 211 L CB 1.428 43.558 42.059 0.119 0.000 1.278 211 L HN 0.713 nan 8.230 nan 0.000 0.431 212 H N 0.459 119.604 119.070 0.124 0.000 2.930 212 H HA 0.225 4.779 4.556 -0.004 0.000 0.371 212 H C -0.440 174.923 175.328 0.059 0.000 1.169 212 H CA -0.644 55.441 56.048 0.061 0.000 1.157 212 H CB 2.317 32.080 29.762 0.001 0.000 1.789 212 H HN 0.481 nan 8.280 nan 0.000 0.547 213 S N 1.007 116.825 115.700 0.197 0.000 2.605 213 S HA 0.068 4.536 4.470 -0.003 0.000 0.217 213 S C 0.531 175.277 174.600 0.243 0.000 0.958 213 S CA 0.039 58.373 58.200 0.223 0.000 0.919 213 S CB 0.040 63.355 63.200 0.192 0.000 0.780 213 S HN 0.648 nan 8.310 nan 0.000 0.507 214 S N -0.452 115.317 115.700 0.115 0.000 2.542 214 S HA 0.511 4.979 4.470 -0.003 0.000 0.276 214 S C 0.464 175.025 174.600 -0.065 0.000 1.148 214 S CA -0.879 57.361 58.200 0.067 0.000 0.886 214 S CB 0.364 63.625 63.200 0.101 0.000 1.109 214 S HN 0.053 nan 8.310 nan 0.000 0.458 215 I N 1.388 121.903 120.570 -0.093 0.000 2.113 215 I HA -0.175 3.993 4.170 -0.003 0.000 0.238 215 I C 2.452 178.490 176.117 -0.131 0.000 1.070 215 I CA 1.546 62.768 61.300 -0.129 0.000 1.332 215 I CB -0.706 37.246 38.000 -0.081 0.000 1.044 215 I HN 0.725 nan 8.210 nan 0.000 0.402 216 E N 0.787 120.942 120.200 -0.075 0.000 2.277 216 E HA -0.338 4.010 4.350 -0.003 0.000 0.216 216 E C 1.807 178.333 176.600 -0.123 0.000 1.068 216 E CA 2.035 58.387 56.400 -0.080 0.000 0.866 216 E CB -0.425 29.268 29.700 -0.012 0.000 0.749 216 E HN 0.593 nan 8.360 nan 0.000 0.465 217 E N -0.029 120.084 120.200 -0.146 0.000 2.006 217 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 217 E C 2.059 178.468 176.600 -0.318 0.000 0.993 217 E CA 1.772 58.051 56.400 -0.202 0.000 0.808 217 E CB 0.040 29.611 29.700 -0.216 0.000 0.764 217 E HN 0.259 nan 8.360 nan 0.000 0.449 218 V N -0.486 119.137 119.914 -0.485 0.000 2.913 218 V HA -0.169 3.948 4.120 -0.003 0.000 0.260 218 V C 2.319 178.175 176.094 -0.397 0.000 1.098 218 V CA 1.455 63.376 62.300 -0.631 0.000 1.121 218 V CB -0.665 30.555 31.823 -1.004 0.000 0.714 218 V HN 0.286 nan 8.190 nan 0.000 0.487 219 M N 2.541 121.968 119.600 -0.289 0.000 2.116 219 M HA -0.191 4.287 4.480 -0.003 0.000 0.255 219 M C 2.148 178.317 176.300 -0.219 0.000 1.075 219 M CA 2.356 57.517 55.300 -0.232 0.000 1.087 219 M CB -1.160 31.303 32.600 -0.228 0.000 1.340 219 M HN 0.465 nan 8.290 nan 0.000 0.402 220 A N -0.976 121.721 122.820 -0.205 0.000 1.884 220 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 220 A C 1.937 179.426 177.584 -0.158 0.000 1.197 220 A CA 2.113 54.053 52.037 -0.162 0.000 0.637 220 A CB -0.745 18.176 19.000 -0.132 0.000 0.827 220 A HN 0.690 nan 8.150 nan 0.000 0.450 221 E N 0.023 120.116 120.200 -0.178 0.000 3.105 221 E HA 0.361 4.709 4.350 -0.003 0.000 0.219 221 E C -1.065 175.466 176.600 -0.115 0.000 1.064 221 E CA -0.285 56.008 56.400 -0.178 0.000 1.342 221 E CB 0.468 30.042 29.700 -0.210 0.000 1.295 221 E HN 0.410 nan 8.360 nan 0.000 0.438 222 V N -1.376 118.491 119.914 -0.079 0.000 2.483 222 V HA 0.380 4.498 4.120 -0.003 0.000 0.295 222 V C 0.547 176.639 176.094 -0.003 0.000 1.035 222 V CA -0.703 61.622 62.300 0.042 0.000 0.896 222 V CB 1.867 33.707 31.823 0.028 0.000 0.986 222 V HN 0.034 nan 8.190 nan 0.000 0.447 223 D N 2.686 123.108 120.400 0.036 0.000 2.216 223 D HA 0.187 4.825 4.640 -0.003 0.000 0.208 223 D C 0.402 176.707 176.300 0.009 0.000 0.960 223 D CA 1.300 55.297 54.000 -0.006 0.000 0.861 223 D CB 0.579 41.373 40.800 -0.011 0.000 0.985 223 D HN 0.407 nan 8.370 nan 0.000 0.493 224 I N 1.872 122.471 120.570 0.048 0.000 2.410 224 I HA 0.177 4.345 4.170 -0.003 0.000 0.286 224 I C -0.668 175.530 176.117 0.134 0.000 1.009 224 I CA -0.839 60.514 61.300 0.089 0.000 1.111 224 I CB 2.001 40.056 38.000 0.093 0.000 1.262 224 I HN -0.159 nan 8.210 nan 0.000 0.443 225 L N 8.652 129.957 121.223 0.137 0.000 2.321 225 L HA 0.323 4.661 4.340 -0.003 0.000 0.272 225 L C -1.049 175.939 176.870 0.197 0.000 1.050 225 L CA -0.411 54.511 54.840 0.136 0.000 0.893 225 L CB 0.305 42.402 42.059 0.064 0.000 1.272 225 L HN 0.401 nan 8.230 nan 0.000 0.435 226 Y N 5.282 125.643 120.300 0.101 0.000 2.691 226 Y HA 0.424 4.972 4.550 -0.002 0.000 0.338 226 Y C 0.188 176.123 175.900 0.057 0.000 1.148 226 Y CA -0.235 57.922 58.100 0.094 0.000 1.430 226 Y CB 0.261 38.781 38.460 0.099 0.000 1.303 226 Y HN 0.577 nan 8.280 nan 0.000 0.499 227 M N 3.381 122.918 119.600 -0.105 0.000 2.247 227 M HA 0.335 4.813 4.480 -0.003 0.000 0.326 227 M C 0.202 176.245 176.300 -0.429 0.000 1.134 227 M CA -0.069 55.180 55.300 -0.084 0.000 1.136 227 M CB 1.281 33.933 32.600 0.088 0.000 1.454 227 M HN 0.621 nan 8.290 nan 0.000 0.467 228 T N -0.882 113.516 114.554 -0.259 0.000 2.883 228 T HA 0.548 4.896 4.350 -0.003 0.000 0.296 228 T C -0.739 173.912 174.700 -0.082 0.000 1.117 228 T CA -1.191 60.668 62.100 -0.401 0.000 1.006 228 T CB 1.991 70.754 68.868 -0.174 0.000 1.191 228 T HN 0.773 nan 8.240 nan 0.000 0.508 229 R N 0.589 121.065 120.500 -0.041 0.000 2.528 229 R HA 0.603 4.941 4.340 -0.003 0.000 0.271 229 R C -0.812 175.528 176.300 0.066 0.000 1.056 229 R CA -0.694 55.456 56.100 0.083 0.000 1.117 229 R CB 0.830 31.194 30.300 0.107 0.000 1.085 229 R HN 0.577 nan 8.270 nan 0.000 0.530 230 V N 4.657 124.619 119.914 0.080 0.000 2.405 230 V HA 0.026 4.144 4.120 -0.003 0.000 0.264 230 V C 0.294 176.435 176.094 0.078 0.000 1.048 230 V CA -0.297 62.056 62.300 0.089 0.000 0.966 230 V CB 1.115 32.989 31.823 0.084 0.000 1.015 230 V HN 0.730 nan 8.190 nan 0.000 0.477 231 Q N 4.052 123.906 119.800 0.091 0.000 2.434 231 Q HA -0.092 4.246 4.340 -0.003 0.000 0.163 231 Q C 1.591 177.595 176.000 0.006 0.000 0.954 231 Q CA 0.194 56.032 55.803 0.060 0.000 0.985 231 Q CB -0.701 28.094 28.738 0.095 0.000 1.631 231 Q HN 0.790 nan 8.270 nan 0.000 0.390 232 K N 1.868 122.284 120.400 0.028 0.000 2.127 232 K HA -0.263 4.055 4.320 -0.003 0.000 0.212 232 K C 1.571 178.176 176.600 0.009 0.000 1.050 232 K CA 1.982 58.285 56.287 0.028 0.000 0.929 232 K CB 0.212 32.725 32.500 0.022 0.000 0.715 232 K HN 0.494 nan 8.250 nan 0.000 0.457 233 E N 0.183 120.379 120.200 -0.006 0.000 2.347 233 E HA -0.189 4.159 4.350 -0.003 0.000 0.196 233 E C 1.366 177.927 176.600 -0.065 0.000 1.008 233 E CA 0.848 57.242 56.400 -0.010 0.000 0.852 233 E CB 0.020 29.725 29.700 0.010 0.000 0.783 233 E HN 0.439 nan 8.360 nan 0.000 0.505 234 R N 0.366 120.763 120.500 -0.173 0.000 2.308 234 R HA 0.312 4.650 4.340 -0.003 0.000 0.202 234 R C 1.026 176.904 176.300 -0.703 0.000 0.898 234 R CA -0.278 55.609 56.100 -0.355 0.000 1.046 234 R CB 0.258 30.354 30.300 -0.340 0.000 1.026 234 R HN 0.079 nan 8.270 nan 0.000 0.512 235 L N 1.464 122.369 121.223 -0.530 0.000 2.473 235 L HA -0.050 4.288 4.340 -0.003 0.000 0.280 235 L C 0.508 177.216 176.870 -0.271 0.000 1.266 235 L CA 0.586 55.175 54.840 -0.418 0.000 0.824 235 L CB 0.163 42.196 42.059 -0.043 0.000 1.091 235 L HN 0.092 nan 8.230 nan 0.000 0.534 236 D N 0.428 120.690 120.400 -0.229 0.000 2.248 236 D HA 0.231 4.868 4.640 -0.003 0.000 0.246 236 D C -1.942 173.967 176.300 -0.652 0.000 1.027 236 D CA -1.937 51.900 54.000 -0.271 0.000 0.853 236 D CB 2.355 43.092 40.800 -0.105 0.000 1.243 236 D HN 0.107 nan 8.370 nan 0.000 0.462 237 P HA -0.186 nan 4.420 nan 0.000 0.218 237 P C 1.179 178.028 177.300 -0.750 0.000 1.154 237 P CA 1.637 63.903 63.100 -1.390 0.000 0.872 237 P CB 0.081 31.511 31.700 -0.449 0.000 0.790 238 S N -1.544 113.942 115.700 -0.356 0.000 2.653 238 S HA -0.072 4.396 4.470 -0.003 0.000 0.233 238 S C 1.172 175.702 174.600 -0.117 0.000 0.970 238 S CA 0.788 58.890 58.200 -0.163 0.000 0.947 238 S CB -0.938 62.209 63.200 -0.089 0.000 0.771 238 S HN 0.295 nan 8.310 nan 0.000 0.538 239 E N -1.013 119.076 120.200 -0.184 0.000 2.641 239 E HA 0.153 4.501 4.350 -0.003 0.000 0.224 239 E C -0.002 176.631 176.600 0.055 0.000 0.951 239 E CA -0.237 56.142 56.400 -0.036 0.000 1.102 239 E CB 0.032 29.745 29.700 0.022 0.000 1.091 239 E HN 0.464 nan 8.360 nan 0.000 0.507 240 Y N 1.099 121.412 120.300 0.020 0.000 2.639 240 Y HA -0.153 4.398 4.550 0.002 0.000 0.289 240 Y C 2.234 178.140 175.900 0.011 0.000 1.155 240 Y CA 0.727 58.833 58.100 0.010 0.000 1.379 240 Y CB -0.834 37.628 38.460 0.004 0.000 0.967 240 Y HN 0.149 nan 8.280 nan 0.000 0.569 241 A N 0.281 123.194 122.820 0.154 0.000 1.969 241 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 241 A C 1.995 179.620 177.584 0.067 0.000 1.169 241 A CA 1.458 53.549 52.037 0.089 0.000 0.635 241 A CB -0.448 18.587 19.000 0.059 0.000 0.810 241 A HN 0.466 nan 8.150 nan 0.000 0.445 242 N N 0.220 118.968 118.700 0.081 0.000 2.461 242 N HA -0.036 4.702 4.740 -0.003 0.000 0.188 242 N C 1.428 176.979 175.510 0.069 0.000 1.134 242 N CA 0.773 53.860 53.050 0.062 0.000 0.878 242 N CB 0.225 38.761 38.487 0.081 0.000 0.972 242 N HN 0.297 nan 8.380 nan 0.000 0.456 243 V N 0.749 120.716 119.914 0.088 0.000 2.439 243 V HA -0.240 3.878 4.120 -0.003 0.000 0.253 243 V C 0.393 176.508 176.094 0.034 0.000 1.074 243 V CA 1.789 64.129 62.300 0.067 0.000 1.076 243 V CB -0.151 31.696 31.823 0.041 0.000 0.664 243 V HN 0.144 nan 8.190 nan 0.000 0.461 244 K N 0.902 121.313 120.400 0.019 0.000 2.130 244 K HA 0.638 4.956 4.320 -0.003 0.000 0.268 244 K C -0.028 176.570 176.600 -0.002 0.000 0.983 244 K CA 0.401 56.691 56.287 0.005 0.000 0.893 244 K CB 1.312 33.807 32.500 -0.007 0.000 1.066 244 K HN 0.328 nan 8.250 nan 0.000 0.450 245 A N 2.246 125.070 122.820 0.007 0.000 2.545 245 A HA -0.066 4.252 4.320 -0.003 0.000 0.253 245 A C 0.831 178.380 177.584 -0.058 0.000 1.074 245 A CA 0.207 52.251 52.037 0.012 0.000 0.760 245 A CB -0.139 18.888 19.000 0.045 0.000 1.005 245 A HN 0.876 nan 8.150 nan 0.000 0.506 246 Q N 1.585 121.283 119.800 -0.169 0.000 2.403 246 Q HA 0.174 4.511 4.340 -0.003 0.000 0.203 246 Q C -1.214 174.388 176.000 -0.663 0.000 0.932 246 Q CA 0.529 56.073 55.803 -0.431 0.000 0.945 246 Q CB 0.086 28.465 28.738 -0.599 0.000 1.045 246 Q HN 0.671 nan 8.270 nan 0.000 0.511 247 F N -0.090 119.888 119.950 0.046 0.000 2.562 247 F HA 0.445 4.971 4.527 -0.002 0.000 0.319 247 F C -0.815 175.007 175.800 0.035 0.000 1.154 247 F CA -0.990 57.036 58.000 0.045 0.000 0.931 247 F CB 1.939 40.972 39.000 0.056 0.000 1.198 247 F HN -0.342 nan 8.300 nan 0.000 0.444 248 V N 4.348 124.379 119.914 0.195 0.000 2.604 248 V HA 0.487 4.605 4.120 -0.003 0.000 0.305 248 V C -0.919 175.234 176.094 0.098 0.000 1.043 248 V CA -0.811 61.558 62.300 0.115 0.000 0.888 248 V CB 2.305 34.170 31.823 0.069 0.000 0.995 248 V HN 0.571 nan 8.190 nan 0.000 0.429 249 L N 5.832 127.097 121.223 0.069 0.000 2.282 249 L HA 0.659 4.997 4.340 -0.003 0.000 0.288 249 L C -0.004 176.898 176.870 0.053 0.000 1.033 249 L CA 0.297 55.170 54.840 0.055 0.000 0.807 249 L CB 0.930 43.015 42.059 0.043 0.000 1.209 249 L HN 0.627 nan 8.230 nan 0.000 0.423 250 R N 3.081 123.616 120.500 0.059 0.000 2.854 250 R HA 0.639 4.977 4.340 -0.003 0.000 0.271 250 R C 0.802 177.148 176.300 0.077 0.000 0.996 250 R CA -0.246 55.893 56.100 0.065 0.000 0.961 250 R CB 1.562 31.899 30.300 0.061 0.000 1.182 250 R HN 0.779 nan 8.270 nan 0.000 0.479 251 A N 1.050 123.922 122.820 0.087 0.000 1.903 251 A HA -0.261 4.057 4.320 -0.003 0.000 0.219 251 A C 2.050 179.695 177.584 0.102 0.000 1.191 251 A CA 2.530 54.629 52.037 0.102 0.000 0.638 251 A CB -0.956 18.101 19.000 0.096 0.000 0.823 251 A HN 0.857 nan 8.150 nan 0.000 0.451 252 S N 0.269 116.028 115.700 0.098 0.000 2.402 252 S HA -0.264 4.204 4.470 -0.003 0.000 0.233 252 S C 1.314 176.009 174.600 0.159 0.000 1.030 252 S CA 1.892 60.168 58.200 0.126 0.000 1.003 252 S CB -0.836 62.428 63.200 0.106 0.000 0.813 252 S HN 0.544 nan 8.310 nan 0.000 0.477 253 D N 1.538 121.991 120.400 0.089 0.000 2.309 253 D HA 0.041 4.679 4.640 -0.003 0.000 0.212 253 D C 0.949 177.174 176.300 -0.125 0.000 0.968 253 D CA 0.809 54.815 54.000 0.009 0.000 0.882 253 D CB -0.308 40.497 40.800 0.007 0.000 0.918 253 D HN 0.480 nan 8.370 nan 0.000 0.503 254 L N 0.367 121.559 121.223 -0.051 0.000 2.851 254 L HA 0.185 4.523 4.340 -0.003 0.000 0.237 254 L C 1.191 178.038 176.870 -0.039 0.000 1.257 254 L CA -0.221 54.560 54.840 -0.099 0.000 1.061 254 L CB -0.412 41.654 42.059 0.011 0.000 1.372 254 L HN 0.139 nan 8.230 nan 0.000 0.493 255 H N -1.011 118.074 119.070 0.023 0.000 2.395 255 H HA -0.045 4.509 4.556 -0.004 0.000 0.299 255 H C 1.359 176.697 175.328 0.016 0.000 1.070 255 H CA 1.325 57.391 56.048 0.030 0.000 1.356 255 H CB -0.192 29.582 29.762 0.020 0.000 1.401 255 H HN 0.364 nan 8.280 nan 0.000 0.524 256 N N 0.979 119.545 118.700 -0.223 0.000 2.467 256 N HA 0.289 5.027 4.740 -0.003 0.000 0.278 256 N C -0.610 174.821 175.510 -0.130 0.000 1.306 256 N CA 0.133 53.162 53.050 -0.035 0.000 0.905 256 N CB 0.279 38.798 38.487 0.053 0.000 1.236 256 N HN 0.495 nan 8.380 nan 0.000 0.509 257 A N 0.769 123.502 122.820 -0.144 0.000 2.295 257 A HA 0.478 4.796 4.320 -0.003 0.000 0.318 257 A C 0.295 177.828 177.584 -0.084 0.000 1.134 257 A CA -0.621 51.309 52.037 -0.179 0.000 0.827 257 A CB 1.212 20.003 19.000 -0.349 0.000 1.136 257 A HN 0.307 nan 8.150 nan 0.000 0.493 258 K N 0.166 120.513 120.400 -0.088 0.000 2.286 258 K HA 0.290 4.608 4.320 -0.003 0.000 0.256 258 K C 1.271 177.907 176.600 0.060 0.000 0.999 258 K CA 0.368 56.636 56.287 -0.033 0.000 0.908 258 K CB 0.464 32.925 32.500 -0.065 0.000 0.981 258 K HN 0.709 nan 8.250 nan 0.000 0.500 259 A N 1.808 124.662 122.820 0.056 0.000 1.874 259 A HA -0.145 4.173 4.320 -0.003 0.000 0.214 259 A C 1.602 179.218 177.584 0.054 0.000 1.189 259 A CA 1.369 53.456 52.037 0.084 0.000 0.615 259 A CB -0.576 18.436 19.000 0.019 0.000 0.830 259 A HN 0.926 nan 8.150 nan 0.000 0.443 260 N N -0.065 118.631 118.700 -0.007 0.000 2.635 260 N HA -0.094 4.644 4.740 -0.003 0.000 0.191 260 N C 0.734 176.220 175.510 -0.041 0.000 1.155 260 N CA 0.423 53.443 53.050 -0.051 0.000 0.927 260 N CB -0.487 37.958 38.487 -0.070 0.000 0.976 260 N HN 0.604 nan 8.380 nan 0.000 0.448 261 M N 1.030 120.645 119.600 0.025 0.000 2.238 261 M HA 0.089 4.567 4.480 -0.003 0.000 0.347 261 M C -0.623 175.739 176.300 0.104 0.000 1.173 261 M CA 0.328 55.639 55.300 0.018 0.000 1.147 261 M CB 0.552 33.108 32.600 -0.074 0.000 1.547 261 M HN -0.142 nan 8.290 nan 0.000 0.455 262 K N 3.401 123.829 120.400 0.047 0.000 2.477 262 K HA 0.544 4.862 4.320 -0.003 0.000 0.255 262 K C -1.694 175.004 176.600 0.163 0.000 0.952 262 K CA -0.723 55.631 56.287 0.111 0.000 0.826 262 K CB 2.266 34.743 32.500 -0.038 0.000 1.331 262 K HN 0.527 nan 8.250 nan 0.000 0.437 263 V N 3.395 123.472 119.914 0.272 0.000 2.370 263 V HA 0.432 4.550 4.120 -0.003 0.000 0.283 263 V C 0.222 176.550 176.094 0.390 0.000 1.023 263 V CA -0.723 61.753 62.300 0.293 0.000 0.857 263 V CB 0.968 32.999 31.823 0.347 0.000 0.985 263 V HN 0.490 nan 8.190 nan 0.000 0.443 264 L N 3.857 125.253 121.223 0.288 0.000 2.299 264 L HA 0.775 5.113 4.340 -0.003 0.000 0.268 264 L C -0.354 176.558 176.870 0.069 0.000 1.012 264 L CA -0.880 54.120 54.840 0.266 0.000 0.816 264 L CB 1.584 43.831 42.059 0.313 0.000 1.355 264 L HN 0.634 nan 8.230 nan 0.000 0.457 265 H N 0.213 119.155 119.070 -0.213 0.000 3.952 265 H HA 0.128 4.682 4.556 -0.004 0.000 0.494 265 H C -2.845 172.326 175.328 -0.262 0.000 1.826 265 H CA -1.048 54.757 56.048 -0.404 0.000 1.639 265 H CB 1.795 31.354 29.762 -0.339 0.000 2.914 265 H HN 0.184 nan 8.280 nan 0.000 0.375 266 P HA -0.046 nan 4.420 nan 0.000 0.261 266 P C 0.999 178.345 177.300 0.076 0.000 1.183 266 P CA -0.120 62.935 63.100 -0.075 0.000 0.761 266 P CB 0.687 32.316 31.700 -0.119 0.000 0.785 267 L N 5.702 126.987 121.223 0.103 0.000 2.395 267 L HA 0.139 4.477 4.340 -0.003 0.000 0.218 267 L C -1.533 175.373 176.870 0.060 0.000 1.130 267 L CA 0.304 55.215 54.840 0.118 0.000 0.826 267 L CB -1.594 40.390 42.059 -0.125 0.000 0.941 267 L HN 0.351 nan 8.230 nan 0.000 0.451 268 P HA 0.014 nan 4.420 nan 0.000 0.260 268 P C -0.754 176.599 177.300 0.088 0.000 1.207 268 P CA 0.373 63.509 63.100 0.060 0.000 0.780 268 P CB 0.097 31.840 31.700 0.071 0.000 0.789 269 R N 1.669 122.131 120.500 -0.062 0.000 2.782 269 R HA 0.819 5.157 4.340 -0.003 0.000 0.258 269 R C -1.329 174.939 176.300 -0.055 0.000 1.055 269 R CA -1.110 54.906 56.100 -0.141 0.000 1.065 269 R CB 1.092 31.107 30.300 -0.477 0.000 1.172 269 R HN 0.094 nan 8.270 nan 0.000 0.510 270 V N 1.803 121.694 119.914 -0.038 0.000 2.925 270 V HA 0.076 4.194 4.120 -0.003 0.000 0.252 270 V C -0.862 175.226 176.094 -0.010 0.000 0.913 270 V CA -0.079 62.214 62.300 -0.011 0.000 0.933 270 V CB 0.532 32.362 31.823 0.013 0.000 1.039 270 V HN 1.112 nan 8.190 nan 0.000 0.507 271 D N 1.377 121.764 120.400 -0.023 0.000 3.028 271 D HA -0.332 4.306 4.640 -0.003 0.000 0.211 271 D C 0.708 177.006 176.300 -0.003 0.000 1.136 271 D CA 2.038 56.031 54.000 -0.011 0.000 0.987 271 D CB -0.859 39.943 40.800 0.003 0.000 1.128 271 D HN 0.615 nan 8.370 nan 0.000 0.406 272 E N 0.038 120.236 120.200 -0.003 0.000 2.268 272 E HA 0.207 4.555 4.350 -0.003 0.000 0.195 272 E C 0.590 177.189 176.600 -0.001 0.000 0.995 272 E CA 1.166 57.587 56.400 0.035 0.000 0.836 272 E CB 0.111 29.863 29.700 0.087 0.000 0.763 272 E HN 0.678 nan 8.360 nan 0.000 0.491 273 I N 0.664 121.186 120.570 -0.079 0.000 2.439 273 I HA 0.362 4.530 4.170 -0.003 0.000 0.283 273 I C -0.392 175.694 176.117 -0.052 0.000 1.023 273 I CA -1.225 60.017 61.300 -0.097 0.000 1.100 273 I CB 1.644 39.472 38.000 -0.285 0.000 1.238 273 I HN -0.100 nan 8.210 nan 0.000 0.445 274 A N 3.557 126.380 122.820 0.007 0.000 2.520 274 A HA 0.172 4.490 4.320 -0.003 0.000 0.235 274 A C 1.587 179.202 177.584 0.050 0.000 1.065 274 A CA 0.520 52.574 52.037 0.028 0.000 0.764 274 A CB 0.138 19.164 19.000 0.043 0.000 1.002 274 A HN 0.909 nan 8.150 nan 0.000 0.502 275 T N -1.168 113.418 114.554 0.054 0.000 2.977 275 T HA -0.154 4.194 4.350 -0.003 0.000 0.271 275 T C 0.735 175.492 174.700 0.094 0.000 1.105 275 T CA 1.567 63.716 62.100 0.083 0.000 1.116 275 T CB -0.678 68.227 68.868 0.063 0.000 0.878 275 T HN 0.804 nan 8.240 nan 0.000 0.509 276 D N 0.592 121.039 120.400 0.078 0.000 2.352 276 D HA 0.047 4.685 4.640 -0.003 0.000 0.232 276 D C 1.397 177.760 176.300 0.104 0.000 1.055 276 D CA -0.087 53.959 54.000 0.077 0.000 0.891 276 D CB -0.252 40.585 40.800 0.062 0.000 0.897 276 D HN 0.404 nan 8.370 nan 0.000 0.529 277 V N 0.372 120.372 119.914 0.143 0.000 3.590 277 V HA -0.035 4.083 4.120 -0.003 0.000 0.265 277 V C 1.121 177.356 176.094 0.236 0.000 1.239 277 V CA 0.603 63.017 62.300 0.191 0.000 1.117 277 V CB 0.201 32.152 31.823 0.214 0.000 0.818 277 V HN 0.067 nan 8.190 nan 0.000 0.451 278 D N 0.547 121.085 120.400 0.229 0.000 2.178 278 D HA -0.161 4.477 4.640 -0.003 0.000 0.202 278 D C 2.041 178.384 176.300 0.070 0.000 0.974 278 D CA 0.962 55.072 54.000 0.183 0.000 0.841 278 D CB -0.088 40.807 40.800 0.159 0.000 0.953 278 D HN 0.347 nan 8.370 nan 0.000 0.478 279 K N 0.746 121.185 120.400 0.065 0.000 2.148 279 K HA -0.064 4.254 4.320 -0.003 0.000 0.204 279 K C 0.422 177.046 176.600 0.041 0.000 1.050 279 K CA 0.718 57.026 56.287 0.035 0.000 0.942 279 K CB -0.057 32.464 32.500 0.034 0.000 0.724 279 K HN 0.281 nan 8.250 nan 0.000 0.446 280 T N -0.490 114.108 114.554 0.074 0.000 2.903 280 T HA 0.072 4.420 4.350 -0.003 0.000 0.314 280 T C -1.970 172.757 174.700 0.046 0.000 1.078 280 T CA -1.335 60.807 62.100 0.070 0.000 1.114 280 T CB 0.949 69.905 68.868 0.146 0.000 0.987 280 T HN -0.025 nan 8.240 nan 0.000 0.548 281 P HA -0.039 nan 4.420 nan 0.000 0.223 281 P C 1.270 178.561 177.300 -0.015 0.000 1.151 281 P CA 0.792 63.849 63.100 -0.071 0.000 0.787 281 P CB 0.025 31.592 31.700 -0.222 0.000 0.788 282 H N -0.864 118.284 119.070 0.131 0.000 2.529 282 H HA 0.236 4.790 4.556 -0.004 0.000 0.277 282 H C 0.891 176.354 175.328 0.225 0.000 0.999 282 H CA 0.169 56.300 56.048 0.138 0.000 1.256 282 H CB -0.502 29.322 29.762 0.102 0.000 1.402 282 H HN 0.048 nan 8.280 nan 0.000 0.566 283 A N 0.644 123.645 122.820 0.301 0.000 2.520 283 A HA 0.010 4.328 4.320 -0.003 0.000 0.245 283 A C 0.321 178.014 177.584 0.182 0.000 1.072 283 A CA 0.123 52.252 52.037 0.154 0.000 0.761 283 A CB -0.135 18.854 19.000 -0.019 0.000 1.004 283 A HN 0.707 nan 8.150 nan 0.000 0.499 284 W N 3.223 124.389 121.300 -0.223 0.000 1.213 284 W HA 0.038 4.696 4.660 -0.003 0.000 0.194 284 W C 0.156 176.633 176.519 -0.070 0.000 0.748 284 W CA 0.045 57.327 57.345 -0.105 0.000 0.971 284 W CB 0.018 29.500 29.460 0.037 0.000 0.862 284 W HN 1.068 nan 8.180 nan 0.000 0.427 285 Y N -1.629 118.731 120.300 0.100 0.000 2.242 285 Y HA -0.051 4.497 4.550 -0.003 0.000 0.291 285 Y C 1.916 177.688 175.900 -0.213 0.000 1.137 285 Y CA 1.284 59.340 58.100 -0.073 0.000 1.181 285 Y CB -1.473 36.854 38.460 -0.220 0.000 0.989 285 Y HN -0.238 nan 8.280 nan 0.000 0.527 286 F N 0.924 120.764 119.950 -0.183 0.000 2.128 286 F HA -0.114 4.410 4.527 -0.005 0.000 0.295 286 F C 2.421 178.090 175.800 -0.217 0.000 1.100 286 F CA 1.426 59.340 58.000 -0.143 0.000 1.260 286 F CB -0.747 38.128 39.000 -0.209 0.000 1.009 286 F HN -0.009 nan 8.300 nan 0.000 0.476 287 Q N 0.063 119.695 119.800 -0.281 0.000 2.084 287 Q HA -0.263 4.074 4.340 -0.003 0.000 0.202 287 Q C 2.208 178.111 176.000 -0.162 0.000 0.978 287 Q CA 1.790 57.327 55.803 -0.444 0.000 0.844 287 Q CB -0.493 27.470 28.738 -1.292 0.000 0.898 287 Q HN 0.509 nan 8.270 nan 0.000 0.426 288 Q N 0.143 119.898 119.800 -0.075 0.000 2.181 288 Q HA -0.204 4.133 4.340 -0.003 0.000 0.205 288 Q C 1.828 177.920 176.000 0.153 0.000 0.980 288 Q CA 1.445 57.370 55.803 0.203 0.000 0.862 288 Q CB -0.158 28.754 28.738 0.291 0.000 0.905 288 Q HN 0.406 nan 8.270 nan 0.000 0.429 289 A N 0.547 123.413 122.820 0.076 0.000 1.897 289 A HA -0.010 4.308 4.320 -0.003 0.000 0.215 289 A C 2.307 179.920 177.584 0.049 0.000 1.181 289 A CA 1.275 53.352 52.037 0.065 0.000 0.620 289 A CB -1.163 17.864 19.000 0.045 0.000 0.821 289 A HN 0.593 nan 8.150 nan 0.000 0.443 290 G N 0.288 109.112 108.800 0.040 0.000 2.440 290 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.218 290 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.218 290 G C 1.278 176.155 174.900 -0.039 0.000 1.154 290 G CA 1.052 46.151 45.100 -0.002 0.000 0.767 290 G HN 0.729 nan 8.290 nan 0.000 0.552 291 N N 0.821 119.614 118.700 0.154 0.000 2.588 291 N HA -0.066 4.672 4.740 -0.003 0.000 0.190 291 N C 2.221 177.715 175.510 -0.026 0.000 1.094 291 N CA 0.270 53.492 53.050 0.287 0.000 0.921 291 N CB -0.108 38.689 38.487 0.517 0.000 0.959 291 N HN 0.361 nan 8.380 nan 0.000 0.448 292 G N 2.005 110.771 108.800 -0.056 0.000 2.476 292 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 292 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 292 G C 1.358 176.124 174.900 -0.223 0.000 1.164 292 G CA 0.522 45.574 45.100 -0.081 0.000 0.768 292 G HN 0.191 nan 8.290 nan 0.000 0.560 293 I N 0.409 120.742 120.570 -0.396 0.000 2.264 293 I HA -0.086 4.082 4.170 -0.003 0.000 0.248 293 I C 2.523 178.329 176.117 -0.518 0.000 1.111 293 I CA 0.907 61.909 61.300 -0.497 0.000 1.382 293 I CB -1.179 36.435 38.000 -0.644 0.000 1.060 293 I HN 0.071 nan 8.210 nan 0.000 0.418 294 F N 1.315 121.130 119.950 -0.225 0.000 2.053 294 F HA -0.028 4.497 4.527 -0.003 0.000 0.292 294 F C 2.757 178.336 175.800 -0.368 0.000 1.125 294 F CA 1.033 58.827 58.000 -0.343 0.000 1.193 294 F CB -1.625 37.021 39.000 -0.590 0.000 0.996 294 F HN -0.005 nan 8.300 nan 0.000 0.470 295 A N 0.595 123.267 122.820 -0.247 0.000 1.884 295 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 295 A C 2.304 179.814 177.584 -0.123 0.000 1.197 295 A CA 2.384 54.324 52.037 -0.163 0.000 0.637 295 A CB -0.971 17.994 19.000 -0.060 0.000 0.827 295 A HN 0.392 nan 8.150 nan 0.000 0.450 296 R N -1.192 119.194 120.500 -0.191 0.000 2.189 296 R HA -0.058 4.280 4.340 -0.003 0.000 0.218 296 R C 2.386 178.498 176.300 -0.315 0.000 1.074 296 R CA 1.125 57.029 56.100 -0.328 0.000 0.991 296 R CB -0.186 29.773 30.300 -0.568 0.000 0.883 296 R HN 0.766 nan 8.270 nan 0.000 0.457 297 Q N 0.114 119.784 119.800 -0.216 0.000 2.187 297 Q HA -0.032 4.306 4.340 -0.003 0.000 0.199 297 Q C 1.905 177.859 176.000 -0.078 0.000 0.957 297 Q CA 1.134 56.851 55.803 -0.143 0.000 0.857 297 Q CB 0.139 28.824 28.738 -0.088 0.000 0.929 297 Q HN 0.356 nan 8.270 nan 0.000 0.453 298 A N 0.371 123.153 122.820 -0.062 0.000 1.897 298 A HA -0.134 4.184 4.320 -0.003 0.000 0.215 298 A C 1.892 179.476 177.584 -0.000 0.000 1.181 298 A CA 0.849 52.877 52.037 -0.014 0.000 0.620 298 A CB -0.553 18.446 19.000 -0.002 0.000 0.821 298 A HN 0.424 nan 8.150 nan 0.000 0.443 299 L N -0.161 121.052 121.223 -0.017 0.000 2.046 299 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 299 L C 2.289 179.174 176.870 0.027 0.000 1.077 299 L CA 1.550 56.403 54.840 0.022 0.000 0.747 299 L CB -0.442 41.640 42.059 0.038 0.000 0.896 299 L HN 0.399 nan 8.230 nan 0.000 0.432 300 L N -0.923 120.288 121.223 -0.020 0.000 2.046 300 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 300 L C 2.544 179.433 176.870 0.033 0.000 1.077 300 L CA 1.191 56.035 54.840 0.007 0.000 0.747 300 L CB -0.753 41.277 42.059 -0.047 0.000 0.896 300 L HN 0.366 nan 8.230 nan 0.000 0.432 301 A N -0.527 122.305 122.820 0.021 0.000 2.066 301 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 301 A C 2.129 179.753 177.584 0.066 0.000 1.157 301 A CA 1.007 53.067 52.037 0.038 0.000 0.670 301 A CB -0.345 18.668 19.000 0.023 0.000 0.804 301 A HN 0.393 nan 8.150 nan 0.000 0.453 302 L N -0.989 120.277 121.223 0.071 0.000 2.375 302 L HA 0.015 4.352 4.340 -0.003 0.000 0.215 302 L C 1.808 178.764 176.870 0.143 0.000 1.108 302 L CA 0.252 55.148 54.840 0.094 0.000 0.830 302 L CB 0.205 42.311 42.059 0.078 0.000 0.959 302 L HN 0.212 nan 8.230 nan 0.000 0.457 303 V N -0.720 119.263 119.914 0.116 0.000 3.307 303 V HA 0.000 4.118 4.120 -0.003 0.000 0.253 303 V C 1.665 177.814 176.094 0.091 0.000 1.149 303 V CA 0.763 63.114 62.300 0.084 0.000 1.112 303 V CB 0.421 32.264 31.823 0.034 0.000 0.777 303 V HN 0.321 nan 8.190 nan 0.000 0.464 304 L N -0.522 120.797 121.223 0.159 0.000 2.766 304 L HA 0.377 4.715 4.340 -0.003 0.000 0.242 304 L C 0.530 177.584 176.870 0.306 0.000 1.136 304 L CA 0.227 55.181 54.840 0.190 0.000 0.933 304 L CB 0.345 42.468 42.059 0.105 0.000 1.241 304 L HN 0.220 nan 8.230 nan 0.000 0.522 305 N N 0.818 119.680 118.700 0.270 0.000 2.531 305 N HA 0.153 4.891 4.740 -0.003 0.000 0.268 305 N C 0.743 176.193 175.510 -0.100 0.000 1.023 305 N CA -0.144 52.961 53.050 0.092 0.000 0.896 305 N CB 1.760 40.274 38.487 0.044 0.000 1.233 305 N HN 0.050 nan 8.380 nan 0.000 0.512 306 R N 1.761 121.957 120.500 -0.506 0.000 2.140 306 R HA -0.131 4.207 4.340 -0.003 0.000 0.250 306 R C -0.346 175.748 176.300 -0.343 0.000 1.150 306 R CA 1.510 57.101 56.100 -0.848 0.000 0.966 306 R CB 0.139 29.975 30.300 -0.774 0.000 0.869 306 R HN 0.570 nan 8.270 nan 0.000 0.445 307 D N 0.365 120.649 120.400 -0.194 0.000 2.283 307 D HA 0.115 4.752 4.640 -0.003 0.000 0.248 307 D C -0.267 176.001 176.300 -0.054 0.000 1.072 307 D CA -0.267 53.671 54.000 -0.103 0.000 0.929 307 D CB 1.079 41.835 40.800 -0.074 0.000 1.182 307 D HN 0.128 nan 8.370 nan 0.000 0.433 308 L N 1.405 122.610 121.223 -0.031 0.000 2.418 308 L HA 0.025 4.363 4.340 -0.003 0.000 0.274 308 L C 0.820 177.689 176.870 -0.002 0.000 1.135 308 L CA -0.439 54.398 54.840 -0.005 0.000 0.870 308 L CB 1.129 43.189 42.059 0.002 0.000 1.154 308 L HN 0.145 nan 8.230 nan 0.000 0.462 309 V N 7.695 127.613 119.914 0.007 0.000 2.427 309 V HA -0.020 4.098 4.120 -0.003 0.000 0.240 309 V C 0.332 176.433 176.094 0.011 0.000 1.128 309 V CA 0.270 62.575 62.300 0.009 0.000 1.262 309 V CB -1.009 30.824 31.823 0.017 0.000 1.277 309 V HN 0.691 nan 8.190 nan 0.000 0.482 310 L N 0.000 121.226 121.223 0.005 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.844 54.840 0.007 0.000 0.813 310 L CB 0.000 42.065 42.059 0.010 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502