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 2i1j_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSMNVRVTTM DAELEFAIQQ TTTGKQLFDQ VVKTIGLREV WFFGLQYTDS DATA SEQUENCE KGDLTWIKLY KKVMQQDVKK ENPLQFKFRA KFYPEDVADE LIQEITLKLF DATA SEQUENCE YLQVKNAILS DEIYCPPETS VLLASYAVQA RHGDHNPAVH GPGFLANDRL DATA SEQUENCE LPQRVTDQHK MSREEWEQSI TNWWQEHRGM LREDAMMEYL KIAQDLEMYG DATA SEQUENCE VNYFEIRNKK NTELWLGVDA LGLNIYEKDD KLTPKIGFPW SEIRNISFND DATA SEQUENCE RKFIIKPIDK KAPDFVFFAP RVRVNKRILA LCMGNHELYM RRRKPDTIDV DATA SEQUENCE QQMKAQAREE KLAKQAQREK LQLEIAARER AEKKQQEYQD RLRQMQEEME DATA SEQUENCE RSQANLLEAQ DMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXV EDARRKQDEA DATA SEQUENCE AAALLAATTP QHHHVAERXX XXXXXXXXXX XXXESGGGDL ARGPDDLVDP DATA SEQUENCE VADRRTLAER NERLHNQLKA LKQDLARSCD ETKETAMDKI HRENVRQGRD DATA SEQUENCE KYKTLREIRK GNTKRRVDQF ENM 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.014 0.000 0.988 3 K CA 0.000 56.294 56.287 0.011 0.000 0.838 3 K CB 0.000 32.505 32.500 0.008 0.000 1.064 4 S N 3.724 119.432 115.700 0.014 0.000 2.610 4 S HA 0.662 5.131 4.470 -0.002 0.000 0.273 4 S C 0.038 174.645 174.600 0.011 0.000 1.274 4 S CA -0.847 57.364 58.200 0.018 0.000 1.023 4 S CB 0.982 64.195 63.200 0.023 0.000 0.962 4 S HN 0.466 nan 8.310 nan 0.000 0.523 5 M N 2.730 122.337 119.600 0.011 0.000 2.395 5 M HA 0.420 4.898 4.480 -0.002 0.000 0.307 5 M C -0.935 175.357 176.300 -0.015 0.000 1.091 5 M CA -0.658 54.642 55.300 -0.000 0.000 0.919 5 M CB 1.655 34.258 32.600 0.005 0.000 1.662 5 M HN 0.653 nan 8.290 nan 0.000 0.440 6 N N 2.155 120.836 118.700 -0.030 0.000 2.514 6 N HA 0.490 5.229 4.740 -0.002 0.000 0.277 6 N C -0.484 174.970 175.510 -0.092 0.000 1.126 6 N CA -0.162 52.852 53.050 -0.060 0.000 0.978 6 N CB 1.665 40.124 38.487 -0.048 0.000 1.106 6 N HN 0.582 nan 8.380 nan 0.000 0.461 7 V N -0.075 119.727 119.914 -0.187 0.000 2.962 7 V HA 0.671 4.790 4.120 -0.002 0.000 0.313 7 V C -0.378 175.568 176.094 -0.246 0.000 1.099 7 V CA -1.124 61.066 62.300 -0.183 0.000 0.971 7 V CB 2.407 34.127 31.823 -0.171 0.000 1.028 7 V HN 0.675 nan 8.190 nan 0.000 0.430 8 R N 2.443 122.876 120.500 -0.111 0.000 2.480 8 R HA 0.791 5.129 4.340 -0.002 0.000 0.306 8 R C -1.906 174.417 176.300 0.038 0.000 0.958 8 R CA -0.519 55.536 56.100 -0.076 0.000 0.861 8 R CB 2.132 32.401 30.300 -0.051 0.000 1.171 8 R HN 0.779 nan 8.270 nan 0.000 0.445 9 V N 3.899 123.836 119.914 0.038 0.000 2.370 9 V HA 0.327 4.445 4.120 -0.002 0.000 0.283 9 V C -0.237 175.901 176.094 0.074 0.000 1.023 9 V CA -0.552 61.821 62.300 0.122 0.000 0.857 9 V CB 1.772 33.664 31.823 0.116 0.000 0.985 9 V HN 0.799 nan 8.190 nan 0.000 0.443 10 T N 3.885 118.493 114.554 0.090 0.000 2.743 10 T HA 0.451 4.799 4.350 -0.002 0.000 0.292 10 T C 0.463 175.218 174.700 0.092 0.000 0.972 10 T CA -0.335 61.801 62.100 0.061 0.000 0.967 10 T CB 1.129 70.020 68.868 0.039 0.000 0.926 10 T HN 0.913 nan 8.240 nan 0.000 0.459 11 T N 1.030 115.618 114.554 0.057 0.000 2.849 11 T HA 0.337 4.686 4.350 -0.002 0.000 0.276 11 T C 1.629 176.365 174.700 0.061 0.000 0.971 11 T CA -0.996 61.160 62.100 0.093 0.000 0.949 11 T CB 0.563 69.424 68.868 -0.012 0.000 1.093 11 T HN 0.234 nan 8.240 nan 0.000 0.545 12 M N 1.391 121.027 119.600 0.059 0.000 2.460 12 M HA 0.035 4.513 4.480 -0.002 0.000 0.263 12 M C 1.075 177.391 176.300 0.028 0.000 1.071 12 M CA 1.146 56.459 55.300 0.023 0.000 1.096 12 M CB -1.258 31.343 32.600 0.001 0.000 1.408 12 M HN 0.883 nan 8.290 nan 0.000 0.463 13 D N -1.389 119.044 120.400 0.055 0.000 2.503 13 D HA 0.439 5.078 4.640 -0.002 0.000 0.218 13 D C -0.039 176.337 176.300 0.128 0.000 1.183 13 D CA 0.024 54.076 54.000 0.086 0.000 0.827 13 D CB 0.330 41.205 40.800 0.124 0.000 1.034 13 D HN 0.103 nan 8.370 nan 0.000 0.510 14 A N -0.166 122.711 122.820 0.096 0.000 2.566 14 A HA 0.608 4.927 4.320 -0.002 0.000 0.290 14 A C -1.741 175.876 177.584 0.055 0.000 1.071 14 A CA -0.865 51.245 52.037 0.122 0.000 0.658 14 A CB 1.170 20.321 19.000 0.252 0.000 1.285 14 A HN -0.007 nan 8.150 nan 0.000 0.427 15 E N 0.410 120.647 120.200 0.062 0.000 2.246 15 E HA 0.590 4.939 4.350 -0.002 0.000 0.266 15 E C -1.525 175.106 176.600 0.052 0.000 0.880 15 E CA -0.489 55.935 56.400 0.040 0.000 0.762 15 E CB 2.212 31.931 29.700 0.031 0.000 1.180 15 E HN 0.506 nan 8.360 nan 0.000 0.416 16 L N 2.471 123.726 121.223 0.053 0.000 2.333 16 L HA 0.492 4.830 4.340 -0.002 0.000 0.280 16 L C -0.352 176.592 176.870 0.122 0.000 1.004 16 L CA -0.613 54.298 54.840 0.119 0.000 0.820 16 L CB 1.587 43.737 42.059 0.151 0.000 1.247 16 L HN 0.468 nan 8.230 nan 0.000 0.416 17 E N 3.974 124.265 120.200 0.152 0.000 2.191 17 E HA 0.663 5.011 4.350 -0.002 0.000 0.263 17 E C -1.364 175.343 176.600 0.180 0.000 0.881 17 E CA -0.436 55.990 56.400 0.044 0.000 0.757 17 E CB 2.046 31.759 29.700 0.023 0.000 1.147 17 E HN 0.411 nan 8.360 nan 0.000 0.414 18 F N 0.277 120.228 119.950 0.002 0.000 2.877 18 F HA 0.807 5.332 4.527 -0.003 0.000 0.319 18 F C -1.502 174.302 175.800 0.006 0.000 1.174 18 F CA -1.440 56.557 58.000 -0.004 0.000 0.903 18 F CB 0.658 39.645 39.000 -0.021 0.000 1.357 18 F HN 0.355 nan 8.300 nan 0.000 0.472 19 A N 1.217 124.164 122.820 0.210 0.000 2.325 19 A HA 0.878 5.197 4.320 -0.002 0.000 0.333 19 A C -0.636 177.050 177.584 0.170 0.000 1.155 19 A CA -0.697 51.397 52.037 0.095 0.000 0.814 19 A CB 0.842 19.887 19.000 0.074 0.000 1.206 19 A HN 1.134 nan 8.150 nan 0.000 0.482 20 I N -1.549 119.072 120.570 0.085 0.000 3.023 20 I HA 0.689 4.858 4.170 -0.002 0.000 0.312 20 I C -0.565 175.584 176.117 0.053 0.000 1.056 20 I CA -1.057 60.298 61.300 0.091 0.000 1.033 20 I CB 1.773 39.816 38.000 0.072 0.000 1.233 20 I HN 0.486 nan 8.210 nan 0.000 0.462 21 Q N 1.607 121.435 119.800 0.046 0.000 2.306 21 Q HA 0.361 4.700 4.340 -0.002 0.000 0.269 21 Q C 0.268 176.284 176.000 0.027 0.000 1.053 21 Q CA -0.895 54.927 55.803 0.033 0.000 0.879 21 Q CB 1.206 29.963 28.738 0.030 0.000 1.344 21 Q HN 0.627 nan 8.270 nan 0.000 0.464 22 Q N 0.404 120.217 119.800 0.022 0.000 2.226 22 Q HA -0.088 4.251 4.340 -0.002 0.000 0.204 22 Q C 1.625 177.638 176.000 0.022 0.000 0.975 22 Q CA 1.962 57.777 55.803 0.020 0.000 0.866 22 Q CB -0.300 28.449 28.738 0.018 0.000 0.915 22 Q HN 0.906 nan 8.270 nan 0.000 0.440 23 T N -2.903 111.665 114.554 0.023 0.000 3.100 23 T HA 0.051 4.400 4.350 -0.002 0.000 0.253 23 T C 0.808 175.524 174.700 0.025 0.000 1.118 23 T CA -0.049 62.066 62.100 0.024 0.000 1.058 23 T CB -0.157 68.725 68.868 0.023 0.000 0.953 23 T HN -0.057 nan 8.240 nan 0.000 0.515 24 T N 4.160 118.729 114.554 0.025 0.000 2.902 24 T HA 0.324 4.673 4.350 -0.002 0.000 0.301 24 T C 0.693 175.401 174.700 0.014 0.000 1.012 24 T CA 0.087 62.202 62.100 0.024 0.000 1.151 24 T CB 0.746 69.634 68.868 0.033 0.000 0.946 24 T HN 0.657 nan 8.240 nan 0.000 0.542 25 T N 0.546 115.106 114.554 0.010 0.000 2.902 25 T HA 0.478 4.827 4.350 -0.002 0.000 0.280 25 T C 1.828 176.506 174.700 -0.038 0.000 0.992 25 T CA -0.459 61.637 62.100 -0.006 0.000 1.015 25 T CB 1.285 70.156 68.868 0.004 0.000 1.044 25 T HN 0.504 nan 8.240 nan 0.000 0.520 26 G N 0.317 109.079 108.800 -0.063 0.000 2.469 26 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.220 26 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.220 26 G C 1.384 176.236 174.900 -0.080 0.000 1.136 26 G CA 1.094 46.148 45.100 -0.076 0.000 0.759 26 G HN 0.850 nan 8.290 nan 0.000 0.562 27 K N -0.000 120.288 120.400 -0.186 0.000 2.057 27 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 27 K C 2.639 179.234 176.600 -0.010 0.000 1.050 27 K CA 1.319 57.485 56.287 -0.201 0.000 0.935 27 K CB -0.153 32.124 32.500 -0.371 0.000 0.715 27 K HN 0.395 nan 8.250 nan 0.000 0.439 28 Q N 0.280 120.075 119.800 -0.008 0.000 2.119 28 Q HA -0.163 4.176 4.340 -0.002 0.000 0.201 28 Q C 2.119 178.134 176.000 0.025 0.000 0.972 28 Q CA 1.231 57.043 55.803 0.015 0.000 0.847 28 Q CB -0.127 28.618 28.738 0.011 0.000 0.903 28 Q HN 0.245 nan 8.270 nan 0.000 0.433 29 L N 0.144 121.388 121.223 0.036 0.000 1.994 29 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 29 L C 2.048 178.963 176.870 0.076 0.000 1.071 29 L CA 1.691 56.564 54.840 0.055 0.000 0.745 29 L CB -0.671 41.346 42.059 -0.069 0.000 0.892 29 L HN 0.172 nan 8.230 nan 0.000 0.431 30 F N 0.441 120.369 119.950 -0.037 0.000 2.095 30 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 30 F C 2.113 177.907 175.800 -0.010 0.000 1.104 30 F CA 2.056 60.074 58.000 0.030 0.000 1.232 30 F CB -0.263 38.787 39.000 0.083 0.000 0.987 30 F HN 0.211 nan 8.300 nan 0.000 0.475 31 D N -0.143 120.402 120.400 0.241 0.000 2.144 31 D HA -0.210 4.428 4.640 -0.002 0.000 0.199 31 D C 2.091 178.327 176.300 -0.107 0.000 0.984 31 D CA 1.259 55.322 54.000 0.104 0.000 0.834 31 D CB -0.531 40.337 40.800 0.114 0.000 0.955 31 D HN 0.387 nan 8.370 nan 0.000 0.465 32 Q N 0.511 120.209 119.800 -0.169 0.000 2.096 32 Q HA -0.132 4.206 4.340 -0.002 0.000 0.204 32 Q C 1.987 177.742 176.000 -0.408 0.000 0.982 32 Q CA 1.311 56.903 55.803 -0.351 0.000 0.850 32 Q CB -0.117 28.271 28.738 -0.584 0.000 0.901 32 Q HN 0.108 nan 8.270 nan 0.000 0.422 33 V N 0.093 119.777 119.914 -0.383 0.000 2.237 33 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 33 V C 2.340 178.048 176.094 -0.642 0.000 1.046 33 V CA 1.801 63.789 62.300 -0.519 0.000 1.007 33 V CB -1.009 30.441 31.823 -0.623 0.000 0.638 33 V HN 0.566 nan 8.190 nan 0.000 0.445 34 V N -1.989 117.544 119.914 -0.635 0.000 2.548 34 V HA -0.106 4.013 4.120 -0.002 0.000 0.249 34 V C 2.344 178.243 176.094 -0.327 0.000 1.055 34 V CA 1.481 63.455 62.300 -0.544 0.000 1.065 34 V CB -0.844 30.727 31.823 -0.419 0.000 0.681 34 V HN 0.372 nan 8.190 nan 0.000 0.462 35 K N 0.805 121.059 120.400 -0.242 0.000 2.097 35 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 35 K C 2.267 178.753 176.600 -0.191 0.000 1.050 35 K CA 1.817 58.002 56.287 -0.169 0.000 0.938 35 K CB -0.857 31.565 32.500 -0.129 0.000 0.718 35 K HN 0.593 nan 8.250 nan 0.000 0.442 36 T N 2.307 116.702 114.554 -0.265 0.000 2.746 36 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 36 T C 1.903 176.447 174.700 -0.261 0.000 1.039 36 T CA 1.462 63.416 62.100 -0.244 0.000 1.142 36 T CB -0.160 68.527 68.868 -0.301 0.000 0.866 36 T HN 0.439 nan 8.240 nan 0.000 0.444 37 I N -1.444 118.859 120.570 -0.445 0.000 3.793 37 I HA 0.473 4.641 4.170 -0.002 0.000 0.315 37 I C 1.393 177.390 176.117 -0.200 0.000 1.275 37 I CA 0.236 61.226 61.300 -0.516 0.000 1.214 37 I CB -0.378 37.115 38.000 -0.844 0.000 1.018 37 I HN 0.296 nan 8.210 nan 0.000 0.439 38 G N 2.459 111.158 108.800 -0.169 0.000 2.160 38 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.244 38 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.244 38 G C -0.200 174.645 174.900 -0.092 0.000 1.022 38 G CA 0.349 45.397 45.100 -0.085 0.000 0.741 38 G HN 0.511 nan 8.290 nan 0.000 0.508 39 L N -0.570 120.556 121.223 -0.163 0.000 2.275 39 L HA 0.746 5.084 4.340 -0.002 0.000 0.288 39 L C 1.315 178.123 176.870 -0.102 0.000 1.046 39 L CA -0.932 53.819 54.840 -0.150 0.000 0.805 39 L CB 0.622 42.519 42.059 -0.271 0.000 1.193 39 L HN 0.164 nan 8.230 nan 0.000 0.426 40 R N 1.988 122.444 120.500 -0.072 0.000 2.344 40 R HA 0.142 4.481 4.340 -0.002 0.000 0.209 40 R C -0.051 176.092 176.300 -0.262 0.000 0.886 40 R CA 0.004 56.065 56.100 -0.065 0.000 1.040 40 R CB 0.450 30.752 30.300 0.004 0.000 1.114 40 R HN 0.638 nan 8.270 nan 0.000 0.547 41 E N 2.192 122.170 120.200 -0.370 0.000 2.467 41 E HA -0.025 4.324 4.350 -0.002 0.000 0.321 41 E C 1.166 177.239 176.600 -0.879 0.000 1.388 41 E CA -0.173 55.595 56.400 -1.053 0.000 1.508 41 E CB 0.478 29.936 29.700 -0.402 0.000 1.250 41 E HN 0.167 nan 8.360 nan 0.000 0.500 42 V N -1.724 117.791 119.914 -0.666 0.000 2.809 42 V HA -0.174 3.945 4.120 -0.002 0.000 0.256 42 V C 1.697 177.795 176.094 0.007 0.000 1.080 42 V CA 0.731 63.019 62.300 -0.020 0.000 1.102 42 V CB -0.988 30.835 31.823 -0.000 0.000 0.705 42 V HN 0.666 nan 8.190 nan 0.000 0.475 43 W N -0.019 121.245 121.300 -0.060 0.000 2.392 43 W HA 0.102 4.761 4.660 -0.002 0.000 0.279 43 W C 1.842 178.316 176.519 -0.074 0.000 1.225 43 W CA 0.499 57.738 57.345 -0.176 0.000 1.233 43 W CB -1.417 27.813 29.460 -0.383 0.000 1.122 43 W HN 0.214 nan 8.180 nan 0.000 0.561 44 F N -0.816 119.141 119.950 0.012 0.000 2.456 44 F HA 0.122 4.647 4.527 -0.002 0.000 0.298 44 F C 0.818 176.388 175.800 -0.383 0.000 1.104 44 F CA 0.118 58.035 58.000 -0.137 0.000 1.435 44 F CB -0.458 38.234 39.000 -0.513 0.000 1.078 44 F HN -0.270 nan 8.300 nan 0.000 0.546 45 F N -0.571 119.503 119.950 0.206 0.000 2.541 45 F HA 0.692 5.217 4.527 -0.002 0.000 0.331 45 F C 0.630 176.526 175.800 0.160 0.000 1.057 45 F CA -0.911 57.086 58.000 -0.005 0.000 0.975 45 F CB 1.259 40.101 39.000 -0.263 0.000 1.246 45 F HN -0.230 nan 8.300 nan 0.000 0.484 46 G N 0.283 109.271 108.800 0.314 0.000 2.649 46 G HA2 0.629 4.588 3.960 -0.002 0.000 0.290 46 G HA3 0.629 4.588 3.960 -0.002 0.000 0.290 46 G C -2.266 173.019 174.900 0.643 0.000 1.426 46 G CA -0.906 44.522 45.100 0.546 0.000 0.794 46 G HN 0.528 nan 8.290 nan 0.000 0.483 47 L N 1.174 122.810 121.223 0.689 0.000 2.280 47 L HA 0.419 4.758 4.340 -0.002 0.000 0.287 47 L C 0.251 177.388 176.870 0.445 0.000 1.023 47 L CA -0.507 54.642 54.840 0.515 0.000 0.819 47 L CB 1.605 43.897 42.059 0.387 0.000 1.212 47 L HN 0.427 nan 8.230 nan 0.000 0.420 48 Q N 3.052 122.912 119.800 0.100 0.000 2.230 48 Q HA 0.482 4.820 4.340 -0.002 0.000 0.248 48 Q C -1.339 174.737 176.000 0.126 0.000 0.915 48 Q CA -0.476 55.182 55.803 -0.242 0.000 0.900 48 Q CB 2.144 30.501 28.738 -0.636 0.000 1.229 48 Q HN 0.515 nan 8.270 nan 0.000 0.439 49 Y N -2.498 117.739 120.300 -0.104 0.000 2.689 49 Y HA 0.585 5.133 4.550 -0.002 0.000 0.333 49 Y C -0.943 174.866 175.900 -0.151 0.000 1.190 49 Y CA -1.308 56.709 58.100 -0.139 0.000 1.063 49 Y CB 0.957 39.341 38.460 -0.126 0.000 1.294 49 Y HN 0.297 nan 8.280 nan 0.000 0.466 50 T N 2.900 117.415 114.554 -0.065 0.000 2.749 50 T HA 0.287 4.636 4.350 -0.002 0.000 0.287 50 T C -0.647 174.069 174.700 0.027 0.000 0.970 50 T CA -0.615 61.414 62.100 -0.118 0.000 0.980 50 T CB 0.437 69.257 68.868 -0.080 0.000 0.924 50 T HN 0.733 nan 8.240 nan 0.000 0.456 51 D N 1.678 122.042 120.400 -0.060 0.000 2.414 51 D HA 0.076 4.715 4.640 -0.002 0.000 0.251 51 D C 1.531 177.864 176.300 0.055 0.000 1.252 51 D CA -0.499 53.560 54.000 0.099 0.000 0.999 51 D CB 0.308 41.145 40.800 0.062 0.000 1.093 51 D HN 0.376 nan 8.370 nan 0.000 0.515 52 S N -0.868 114.872 115.700 0.067 0.000 2.474 52 S HA -0.146 4.322 4.470 -0.002 0.000 0.235 52 S C 1.194 175.805 174.600 0.019 0.000 0.997 52 S CA 0.629 58.851 58.200 0.036 0.000 0.949 52 S CB -0.432 62.792 63.200 0.040 0.000 0.766 52 S HN 0.537 nan 8.310 nan 0.000 0.517 53 K N 0.505 120.915 120.400 0.016 0.000 2.404 53 K HA 0.345 4.663 4.320 -0.002 0.000 0.194 53 K C 1.220 177.816 176.600 -0.007 0.000 1.023 53 K CA 0.361 56.652 56.287 0.007 0.000 1.094 53 K CB 0.128 32.636 32.500 0.012 0.000 0.841 53 K HN 0.494 nan 8.250 nan 0.000 0.523 54 G N 1.727 110.517 108.800 -0.018 0.000 2.175 54 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.244 54 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.244 54 G C -0.614 174.254 174.900 -0.054 0.000 0.982 54 G CA -0.252 44.828 45.100 -0.033 0.000 0.641 54 G HN 0.251 nan 8.290 nan 0.000 0.527 55 D N 0.633 120.995 120.400 -0.063 0.000 2.256 55 D HA 0.426 5.065 4.640 -0.002 0.000 0.250 55 D C 1.094 177.291 176.300 -0.172 0.000 1.093 55 D CA -0.296 53.651 54.000 -0.088 0.000 0.882 55 D CB 1.180 41.943 40.800 -0.061 0.000 1.185 55 D HN 0.228 nan 8.370 nan 0.000 0.437 56 L N 2.237 123.349 121.223 -0.184 0.000 2.477 56 L HA 0.122 4.460 4.340 -0.002 0.000 0.272 56 L C 0.521 177.174 176.870 -0.363 0.000 1.157 56 L CA 0.483 55.145 54.840 -0.296 0.000 0.889 56 L CB 0.027 41.931 42.059 -0.258 0.000 1.158 56 L HN 0.237 nan 8.230 nan 0.000 0.473 57 T N 0.789 114.984 114.554 -0.598 0.000 2.907 57 T HA 0.445 4.793 4.350 -0.002 0.000 0.292 57 T C -0.969 173.407 174.700 -0.539 0.000 1.043 57 T CA -0.610 61.159 62.100 -0.553 0.000 1.003 57 T CB 1.323 69.740 68.868 -0.752 0.000 1.084 57 T HN 0.298 nan 8.240 nan 0.000 0.483 58 W N 1.362 122.629 121.300 -0.056 0.000 2.469 58 W HA 0.574 5.232 4.660 -0.003 0.000 0.320 58 W C 0.043 176.742 176.519 0.299 0.000 1.086 58 W CA -1.032 56.389 57.345 0.127 0.000 1.211 58 W CB 0.602 30.116 29.460 0.090 0.000 1.298 58 W HN 0.311 nan 8.180 nan 0.000 0.525 59 I N 3.464 124.418 120.570 0.640 0.000 2.648 59 I HA -0.034 4.134 4.170 -0.002 0.000 0.284 59 I C 0.478 176.767 176.117 0.287 0.000 1.153 59 I CA -0.251 61.327 61.300 0.464 0.000 1.426 59 I CB 0.174 38.347 38.000 0.287 0.000 1.381 59 I HN 0.382 nan 8.210 nan 0.000 0.571 60 K N 6.666 127.186 120.400 0.200 0.000 2.234 60 K HA 0.270 4.588 4.320 -0.002 0.000 0.282 60 K C 0.992 177.571 176.600 -0.036 0.000 1.039 60 K CA -0.508 55.834 56.287 0.093 0.000 0.928 60 K CB 1.457 34.027 32.500 0.117 0.000 1.039 60 K HN 0.463 nan 8.250 nan 0.000 0.470 61 L N 1.922 123.022 121.223 -0.204 0.000 2.109 61 L HA -0.125 4.213 4.340 -0.002 0.000 0.207 61 L C 0.979 177.515 176.870 -0.557 0.000 1.086 61 L CA 1.398 55.929 54.840 -0.514 0.000 0.760 61 L CB -0.101 41.373 42.059 -0.976 0.000 0.910 61 L HN 0.672 nan 8.230 nan 0.000 0.437 62 Y N -0.479 119.807 120.300 -0.023 0.000 2.683 62 Y HA 0.255 4.803 4.550 -0.003 0.000 0.297 62 Y C 0.631 176.535 175.900 0.006 0.000 1.147 62 Y CA -0.275 57.815 58.100 -0.017 0.000 1.274 62 Y CB 0.327 38.774 38.460 -0.022 0.000 1.143 62 Y HN -0.014 nan 8.280 nan 0.000 0.527 63 K N 0.888 121.336 120.400 0.079 0.000 2.385 63 K HA 0.382 4.701 4.320 -0.002 0.000 0.248 63 K C -0.732 175.892 176.600 0.040 0.000 0.955 63 K CA -0.879 55.451 56.287 0.071 0.000 0.816 63 K CB 1.382 33.929 32.500 0.078 0.000 1.250 63 K HN -0.038 nan 8.250 nan 0.000 0.434 64 K N 1.700 122.125 120.400 0.041 0.000 2.401 64 K HA 0.024 4.342 4.320 -0.002 0.000 0.278 64 K C 1.031 177.641 176.600 0.016 0.000 1.018 64 K CA -0.345 55.958 56.287 0.027 0.000 0.981 64 K CB 1.013 33.530 32.500 0.030 0.000 0.933 64 K HN 0.309 nan 8.250 nan 0.000 0.477 65 V N 2.876 122.789 119.914 -0.001 0.000 2.407 65 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 65 V C 1.843 177.934 176.094 -0.006 0.000 1.055 65 V CA 1.552 63.841 62.300 -0.018 0.000 1.049 65 V CB -0.311 31.492 31.823 -0.032 0.000 0.662 65 V HN 0.771 nan 8.190 nan 0.000 0.455 66 M N -0.475 119.130 119.600 0.009 0.000 2.659 66 M HA 0.043 4.521 4.480 -0.002 0.000 0.243 66 M C 1.420 177.732 176.300 0.019 0.000 1.111 66 M CA 0.879 56.187 55.300 0.013 0.000 1.070 66 M CB -0.560 32.050 32.600 0.016 0.000 1.525 66 M HN 0.371 nan 8.290 nan 0.000 0.517 67 Q N -0.453 119.363 119.800 0.027 0.000 2.198 67 Q HA 0.173 4.512 4.340 -0.002 0.000 0.209 67 Q C 0.762 176.796 176.000 0.057 0.000 0.848 67 Q CA 0.203 56.030 55.803 0.040 0.000 0.974 67 Q CB 0.488 29.252 28.738 0.043 0.000 1.115 67 Q HN 0.587 nan 8.270 nan 0.000 0.494 68 Q N 0.262 120.092 119.800 0.049 0.000 2.198 68 Q HA 0.042 4.380 4.340 -0.002 0.000 0.209 68 Q C -0.653 175.434 176.000 0.146 0.000 0.848 68 Q CA -0.163 55.698 55.803 0.096 0.000 0.974 68 Q CB 0.547 29.326 28.738 0.069 0.000 1.115 68 Q HN 0.158 nan 8.270 nan 0.000 0.494 69 D N 0.226 120.684 120.400 0.097 0.000 2.746 69 D HA -0.140 4.498 4.640 -0.002 0.000 0.236 69 D C -0.955 175.447 176.300 0.171 0.000 1.129 69 D CA 0.197 54.269 54.000 0.121 0.000 0.691 69 D CB -1.006 39.876 40.800 0.137 0.000 1.077 69 D HN 0.008 nan 8.370 nan 0.000 0.432 70 V N 0.996 120.937 119.914 0.045 0.000 2.585 70 V HA -0.004 4.115 4.120 -0.002 0.000 0.296 70 V C 1.329 177.436 176.094 0.022 0.000 1.035 70 V CA -0.096 62.200 62.300 -0.008 0.000 1.084 70 V CB 1.257 32.918 31.823 -0.270 0.000 0.953 70 V HN 0.267 nan 8.190 nan 0.000 0.483 71 K N 4.626 125.057 120.400 0.053 0.000 2.511 71 K HA -0.054 4.265 4.320 -0.002 0.000 0.277 71 K C 0.064 176.638 176.600 -0.042 0.000 1.025 71 K CA 0.283 56.570 56.287 -0.000 0.000 1.112 71 K CB 0.169 32.659 32.500 -0.016 0.000 0.859 71 K HN 0.602 nan 8.250 nan 0.000 0.485 72 K N 5.174 125.557 120.400 -0.028 0.000 2.349 72 K HA 0.043 4.362 4.320 -0.002 0.000 0.289 72 K C -0.516 176.058 176.600 -0.043 0.000 1.064 72 K CA 0.119 56.386 56.287 -0.034 0.000 0.947 72 K CB 0.476 32.965 32.500 -0.018 0.000 1.007 72 K HN 0.696 nan 8.250 nan 0.000 0.478 73 E N 1.762 121.927 120.200 -0.057 0.000 2.422 73 E HA 0.230 4.578 4.350 -0.002 0.000 0.280 73 E C -1.422 175.141 176.600 -0.062 0.000 1.091 73 E CA -1.145 55.220 56.400 -0.058 0.000 0.849 73 E CB 0.937 30.596 29.700 -0.069 0.000 1.353 73 E HN 0.193 nan 8.360 nan 0.000 0.449 74 N N 1.675 120.343 118.700 -0.053 0.000 2.576 74 N HA 0.348 5.087 4.740 -0.002 0.000 0.269 74 N C -2.602 172.878 175.510 -0.051 0.000 1.058 74 N CA -1.375 51.645 53.050 -0.049 0.000 0.860 74 N CB 1.282 39.748 38.487 -0.034 0.000 1.249 74 N HN 0.494 nan 8.380 nan 0.000 0.525 75 P HA 0.352 nan 4.420 nan 0.000 0.278 75 P C -0.026 177.207 177.300 -0.111 0.000 1.266 75 P CA -0.553 62.501 63.100 -0.077 0.000 0.807 75 P CB 1.427 33.077 31.700 -0.082 0.000 1.094 76 L N 1.006 122.153 121.223 -0.126 0.000 2.456 76 L HA 0.103 4.441 4.340 -0.002 0.000 0.272 76 L C 0.882 177.536 176.870 -0.361 0.000 1.189 76 L CA 0.060 54.752 54.840 -0.246 0.000 0.846 76 L CB -0.120 41.817 42.059 -0.204 0.000 1.111 76 L HN 0.280 nan 8.230 nan 0.000 0.475 77 Q N 3.540 123.018 119.800 -0.537 0.000 2.333 77 Q HA 0.500 4.839 4.340 -0.002 0.000 0.265 77 Q C -1.215 174.411 176.000 -0.624 0.000 0.989 77 Q CA -0.217 55.339 55.803 -0.412 0.000 0.842 77 Q CB 2.027 30.627 28.738 -0.231 0.000 1.262 77 Q HN 0.335 nan 8.270 nan 0.000 0.451 78 F N 0.781 120.725 119.950 -0.010 0.000 2.532 78 F HA 0.464 4.989 4.527 -0.003 0.000 0.321 78 F C 0.449 176.273 175.800 0.039 0.000 1.089 78 F CA -0.902 57.121 58.000 0.039 0.000 0.926 78 F CB 1.870 40.904 39.000 0.057 0.000 1.168 78 F HN 0.043 nan 8.300 nan 0.000 0.459 79 K N 2.524 123.052 120.400 0.213 0.000 2.265 79 K HA 0.328 4.646 4.320 -0.002 0.000 0.267 79 K C -1.355 175.375 176.600 0.217 0.000 0.994 79 K CA -0.661 55.712 56.287 0.143 0.000 0.860 79 K CB 1.679 34.190 32.500 0.018 0.000 1.099 79 K HN 0.510 nan 8.250 nan 0.000 0.448 80 F N 4.790 124.787 119.950 0.079 0.000 2.413 80 F HA 0.283 4.809 4.527 -0.002 0.000 0.359 80 F C -0.302 175.573 175.800 0.126 0.000 1.122 80 F CA -0.200 57.854 58.000 0.089 0.000 1.160 80 F CB 0.381 39.349 39.000 -0.053 0.000 1.146 80 F HN 0.312 nan 8.300 nan 0.000 0.514 81 R N 3.993 124.396 120.500 -0.162 0.000 2.774 81 R HA 0.558 4.897 4.340 -0.002 0.000 0.272 81 R C -1.175 175.103 176.300 -0.038 0.000 1.000 81 R CA -1.155 54.926 56.100 -0.032 0.000 0.906 81 R CB 1.494 31.842 30.300 0.079 0.000 1.227 81 R HN 0.638 nan 8.270 nan 0.000 0.468 82 A N 1.779 124.427 122.820 -0.286 0.000 2.444 82 A HA 0.130 4.449 4.320 -0.002 0.000 0.273 82 A C 1.099 178.515 177.584 -0.281 0.000 1.136 82 A CA 0.122 51.756 52.037 -0.672 0.000 0.799 82 A CB 0.203 18.392 19.000 -1.352 0.000 1.081 82 A HN 0.745 nan 8.150 nan 0.000 0.509 83 K N 2.069 122.216 120.400 -0.421 0.000 2.262 83 K HA 0.162 4.481 4.320 -0.002 0.000 0.200 83 K C -0.758 175.426 176.600 -0.693 0.000 1.049 83 K CA 0.719 56.539 56.287 -0.778 0.000 0.979 83 K CB 0.096 31.626 32.500 -1.617 0.000 0.773 83 K HN 0.664 nan 8.250 nan 0.000 0.474 84 F N -0.239 119.737 119.950 0.044 0.000 2.563 84 F HA 0.360 4.885 4.527 -0.003 0.000 0.316 84 F C -0.543 175.538 175.800 0.468 0.000 1.076 84 F CA -1.306 56.861 58.000 0.278 0.000 0.921 84 F CB 1.164 40.305 39.000 0.235 0.000 1.209 84 F HN -0.219 nan 8.300 nan 0.000 0.462 85 Y N 2.043 122.596 120.300 0.421 0.000 2.496 85 Y HA 0.478 5.027 4.550 -0.002 0.000 0.331 85 Y C -2.105 173.935 175.900 0.234 0.000 1.140 85 Y CA -2.755 55.489 58.100 0.241 0.000 1.166 85 Y CB 0.843 39.358 38.460 0.092 0.000 1.249 85 Y HN 0.268 nan 8.280 nan 0.000 0.479 86 P HA 0.058 nan 4.420 nan 0.000 0.272 86 P C 0.205 177.650 177.300 0.242 0.000 1.230 86 P CA -0.053 63.143 63.100 0.161 0.000 0.788 86 P CB 1.157 32.755 31.700 -0.169 0.000 0.949 87 E N -0.029 120.303 120.200 0.221 0.000 2.046 87 E HA -0.143 4.206 4.350 -0.002 0.000 0.190 87 E C -0.057 176.624 176.600 0.135 0.000 0.982 87 E CA 0.977 57.494 56.400 0.196 0.000 0.800 87 E CB 0.143 29.924 29.700 0.135 0.000 0.756 87 E HN 0.432 nan 8.360 nan 0.000 0.449 88 D N -0.699 119.745 120.400 0.073 0.000 2.686 88 D HA 0.028 4.667 4.640 -0.002 0.000 0.249 88 D C 0.973 177.272 176.300 -0.002 0.000 1.260 88 D CA -0.247 53.764 54.000 0.020 0.000 0.910 88 D CB 1.978 42.769 40.800 -0.015 0.000 1.323 88 D HN -0.015 nan 8.370 nan 0.000 0.561 89 V N 2.915 122.810 119.914 -0.032 0.000 2.332 89 V HA -0.131 3.988 4.120 -0.002 0.000 0.248 89 V C 2.103 178.168 176.094 -0.047 0.000 1.055 89 V CA 1.909 64.163 62.300 -0.078 0.000 1.038 89 V CB -1.287 30.488 31.823 -0.081 0.000 0.651 89 V HN 0.511 nan 8.190 nan 0.000 0.450 90 A N 0.084 122.884 122.820 -0.033 0.000 1.969 90 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 90 A C 1.965 179.546 177.584 -0.006 0.000 1.169 90 A CA 2.040 54.063 52.037 -0.023 0.000 0.635 90 A CB -0.721 18.262 19.000 -0.029 0.000 0.810 90 A HN 0.611 nan 8.150 nan 0.000 0.445 91 D N -1.526 118.873 120.400 -0.001 0.000 2.327 91 D HA 0.047 4.686 4.640 -0.002 0.000 0.205 91 D C 1.840 178.165 176.300 0.043 0.000 0.989 91 D CA 0.807 54.814 54.000 0.013 0.000 0.873 91 D CB 0.155 40.955 40.800 0.001 0.000 0.955 91 D HN 0.580 nan 8.370 nan 0.000 0.515 92 E N -0.976 119.260 120.200 0.059 0.000 2.332 92 E HA 0.181 4.530 4.350 -0.002 0.000 0.202 92 E C 0.188 176.902 176.600 0.189 0.000 0.877 92 E CA -0.124 56.360 56.400 0.139 0.000 0.979 92 E CB 0.798 30.608 29.700 0.184 0.000 0.969 92 E HN 0.155 nan 8.360 nan 0.000 0.495 93 L N 2.703 123.973 121.223 0.077 0.000 2.407 93 L HA 0.176 4.515 4.340 -0.002 0.000 0.282 93 L C 1.053 177.991 176.870 0.114 0.000 1.110 93 L CA -0.044 54.845 54.840 0.082 0.000 0.863 93 L CB 0.447 42.479 42.059 -0.044 0.000 1.207 93 L HN 0.156 nan 8.230 nan 0.000 0.454 94 I N 1.567 122.239 120.570 0.170 0.000 2.364 94 I HA -0.071 4.098 4.170 -0.002 0.000 0.241 94 I C 1.131 177.309 176.117 0.102 0.000 1.082 94 I CA 0.636 62.015 61.300 0.133 0.000 1.401 94 I CB 0.068 38.164 38.000 0.160 0.000 1.126 94 I HN 0.651 nan 8.210 nan 0.000 0.429 95 Q N 0.846 120.713 119.800 0.112 0.000 2.260 95 Q HA 0.083 4.422 4.340 -0.002 0.000 0.238 95 Q C 0.739 176.787 176.000 0.080 0.000 0.948 95 Q CA -0.260 55.593 55.803 0.083 0.000 0.895 95 Q CB 1.558 30.340 28.738 0.073 0.000 1.218 95 Q HN 0.164 nan 8.270 nan 0.000 0.470 96 E N 0.785 121.020 120.200 0.059 0.000 2.077 96 E HA -0.215 4.133 4.350 -0.002 0.000 0.193 96 E C 1.675 178.314 176.600 0.066 0.000 0.989 96 E CA 0.919 57.349 56.400 0.051 0.000 0.800 96 E CB 0.118 29.839 29.700 0.035 0.000 0.746 96 E HN 0.548 nan 8.360 nan 0.000 0.452 97 I N 0.935 121.543 120.570 0.063 0.000 2.226 97 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 97 I C 2.074 178.245 176.117 0.091 0.000 1.100 97 I CA 1.652 62.988 61.300 0.061 0.000 1.374 97 I CB -0.592 37.420 38.000 0.020 0.000 1.057 97 I HN 0.022 nan 8.210 nan 0.000 0.413 98 T N 1.167 115.801 114.554 0.133 0.000 2.708 98 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 98 T C 1.830 176.728 174.700 0.330 0.000 1.037 98 T CA 1.731 64.000 62.100 0.282 0.000 1.146 98 T CB -0.577 68.486 68.868 0.325 0.000 0.865 98 T HN 0.346 nan 8.240 nan 0.000 0.435 99 L N 1.748 123.096 121.223 0.208 0.000 1.990 99 L HA -0.104 4.235 4.340 -0.002 0.000 0.213 99 L C 2.363 179.357 176.870 0.207 0.000 1.072 99 L CA 2.018 56.961 54.840 0.172 0.000 0.755 99 L CB -0.713 41.393 42.059 0.079 0.000 0.889 99 L HN 0.126 nan 8.230 nan 0.000 0.432 100 K N -0.721 119.771 120.400 0.153 0.000 2.044 100 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 100 K C 2.123 178.851 176.600 0.213 0.000 1.049 100 K CA 2.207 58.596 56.287 0.170 0.000 0.927 100 K CB -0.322 32.245 32.500 0.111 0.000 0.713 100 K HN 0.465 nan 8.250 nan 0.000 0.443 101 L N -0.250 121.073 121.223 0.166 0.000 2.056 101 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 101 L C 2.407 179.303 176.870 0.044 0.000 1.078 101 L CA 1.132 56.035 54.840 0.104 0.000 0.749 101 L CB -0.462 41.653 42.059 0.093 0.000 0.901 101 L HN 0.169 nan 8.230 nan 0.000 0.433 102 F N -0.705 119.292 119.950 0.079 0.000 2.134 102 F HA -0.304 4.221 4.527 -0.003 0.000 0.299 102 F C 2.655 178.456 175.800 0.002 0.000 1.097 102 F CA 1.832 59.804 58.000 -0.046 0.000 1.264 102 F CB -0.512 38.413 39.000 -0.126 0.000 1.001 102 F HN 0.020 nan 8.300 nan 0.000 0.479 103 Y N 0.682 121.065 120.300 0.138 0.000 2.128 103 Y HA -0.258 4.291 4.550 -0.002 0.000 0.284 103 Y C 1.950 177.794 175.900 -0.093 0.000 1.154 103 Y CA 1.674 59.776 58.100 0.002 0.000 1.149 103 Y CB -0.741 37.683 38.460 -0.061 0.000 0.976 103 Y HN 0.015 nan 8.280 nan 0.000 0.505 104 L N 0.076 121.110 121.223 -0.314 0.000 2.056 104 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 104 L C 2.739 179.457 176.870 -0.253 0.000 1.078 104 L CA 1.781 56.383 54.840 -0.397 0.000 0.749 104 L CB -0.698 41.273 42.059 -0.147 0.000 0.901 104 L HN 0.305 nan 8.230 nan 0.000 0.433 105 Q N -0.003 119.709 119.800 -0.145 0.000 2.061 105 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 105 Q C 2.231 178.203 176.000 -0.047 0.000 0.984 105 Q CA 2.051 57.791 55.803 -0.104 0.000 0.846 105 Q CB 0.024 28.668 28.738 -0.157 0.000 0.902 105 Q HN 0.308 nan 8.270 nan 0.000 0.421 106 V N 0.999 120.919 119.914 0.010 0.000 2.427 106 V HA -0.235 3.883 4.120 -0.002 0.000 0.248 106 V C 2.342 178.492 176.094 0.094 0.000 1.051 106 V CA 2.060 64.448 62.300 0.146 0.000 1.048 106 V CB -0.582 31.449 31.823 0.345 0.000 0.666 106 V HN 0.394 nan 8.190 nan 0.000 0.456 107 K N 0.649 120.985 120.400 -0.106 0.000 2.097 107 K HA -0.239 4.080 4.320 -0.002 0.000 0.206 107 K C 2.131 178.678 176.600 -0.087 0.000 1.049 107 K CA 1.860 58.064 56.287 -0.138 0.000 0.933 107 K CB -0.336 31.789 32.500 -0.625 0.000 0.717 107 K HN 0.527 nan 8.250 nan 0.000 0.442 108 N N 0.281 118.909 118.700 -0.121 0.000 2.120 108 N HA -0.176 4.563 4.740 -0.002 0.000 0.188 108 N C 1.693 177.176 175.510 -0.044 0.000 1.024 108 N CA 1.333 54.333 53.050 -0.084 0.000 0.852 108 N CB -0.100 38.334 38.487 -0.088 0.000 1.003 108 N HN 0.310 nan 8.380 nan 0.000 0.424 109 A N 1.254 124.066 122.820 -0.014 0.000 1.933 109 A HA -0.083 4.235 4.320 -0.002 0.000 0.218 109 A C 2.290 179.872 177.584 -0.004 0.000 1.175 109 A CA 0.886 52.924 52.037 0.001 0.000 0.628 109 A CB -0.502 18.522 19.000 0.041 0.000 0.814 109 A HN 0.365 nan 8.150 nan 0.000 0.444 110 I N -0.614 119.966 120.570 0.016 0.000 2.233 110 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 110 I C 2.306 178.392 176.117 -0.051 0.000 1.093 110 I CA 0.938 62.232 61.300 -0.010 0.000 1.380 110 I CB -0.234 37.788 38.000 0.037 0.000 1.067 110 I HN 0.276 nan 8.210 nan 0.000 0.413 111 L N 0.272 121.468 121.223 -0.044 0.000 2.093 111 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 111 L C 2.514 179.341 176.870 -0.071 0.000 1.085 111 L CA 1.509 56.308 54.840 -0.068 0.000 0.755 111 L CB -0.572 41.445 42.059 -0.069 0.000 0.904 111 L HN 0.342 nan 8.230 nan 0.000 0.435 112 S N -2.269 113.394 115.700 -0.061 0.000 2.603 112 S HA -0.098 4.371 4.470 -0.002 0.000 0.220 112 S C 0.860 175.425 174.600 -0.059 0.000 0.967 112 S CA 0.266 58.431 58.200 -0.058 0.000 0.920 112 S CB -0.101 63.067 63.200 -0.053 0.000 0.773 112 S HN 0.462 nan 8.310 nan 0.000 0.529 113 D N 1.179 121.540 120.400 -0.065 0.000 2.945 113 D HA -0.200 4.439 4.640 -0.002 0.000 0.225 113 D C 0.632 176.896 176.300 -0.060 0.000 1.158 113 D CA 1.064 55.025 54.000 -0.065 0.000 0.805 113 D CB -1.529 39.237 40.800 -0.056 0.000 1.098 113 D HN 0.804 nan 8.370 nan 0.000 0.426 114 E N -0.032 120.133 120.200 -0.058 0.000 2.106 114 E HA -0.122 4.226 4.350 -0.002 0.000 0.192 114 E C 1.358 177.921 176.600 -0.062 0.000 0.984 114 E CA 0.912 57.272 56.400 -0.067 0.000 0.806 114 E CB 0.155 29.824 29.700 -0.052 0.000 0.750 114 E HN 0.687 nan 8.360 nan 0.000 0.458 115 I N -1.599 118.952 120.570 -0.032 0.000 2.433 115 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 115 I C -0.579 175.532 176.117 -0.010 0.000 1.001 115 I CA -1.299 60.000 61.300 -0.003 0.000 1.119 115 I CB 1.197 39.221 38.000 0.039 0.000 1.289 115 I HN -0.134 nan 8.210 nan 0.000 0.438 116 Y N 6.216 126.465 120.300 -0.086 0.000 2.610 116 Y HA 0.336 4.885 4.550 -0.002 0.000 0.332 116 Y C -0.321 175.513 175.900 -0.109 0.000 1.201 116 Y CA 0.250 58.288 58.100 -0.103 0.000 1.465 116 Y CB 0.841 39.233 38.460 -0.113 0.000 1.283 116 Y HN 0.893 nan 8.280 nan 0.000 0.563 117 C N 10.458 129.141 119.300 -1.029 0.000 2.607 117 C HA 0.500 4.958 4.460 -0.002 0.000 0.350 117 C C -2.656 171.751 174.990 -0.971 0.000 1.101 117 C CA -1.816 56.760 59.018 -0.737 0.000 1.282 117 C CB 0.690 28.205 27.740 -0.376 0.000 1.825 117 C HN 0.804 nan 8.230 nan 0.000 0.460 118 P HA 0.262 nan 4.420 nan 0.000 0.272 118 P C -2.291 174.860 177.300 -0.247 0.000 1.240 118 P CA -0.774 62.053 63.100 -0.456 0.000 0.791 118 P CB 0.359 31.875 31.700 -0.307 0.000 0.978 119 P HA -0.217 nan 4.420 nan 0.000 0.214 119 P C 1.643 178.903 177.300 -0.066 0.000 1.163 119 P CA 1.806 64.887 63.100 -0.031 0.000 0.889 119 P CB -0.212 31.586 31.700 0.164 0.000 0.790 120 E N -0.683 119.493 120.200 -0.040 0.000 2.077 120 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 120 E C 1.556 178.067 176.600 -0.148 0.000 0.989 120 E CA 1.840 58.193 56.400 -0.078 0.000 0.800 120 E CB -1.939 27.729 29.700 -0.054 0.000 0.746 120 E HN 0.186 nan 8.360 nan 0.000 0.452 121 T N 1.542 116.008 114.554 -0.146 0.000 2.857 121 T HA -0.127 4.221 4.350 -0.002 0.000 0.266 121 T C 2.124 176.709 174.700 -0.192 0.000 1.048 121 T CA 1.803 63.800 62.100 -0.172 0.000 1.139 121 T CB -0.326 68.441 68.868 -0.169 0.000 0.874 121 T HN 0.468 nan 8.240 nan 0.000 0.455 122 S N 1.390 116.971 115.700 -0.197 0.000 2.382 122 S HA -0.104 4.364 4.470 -0.002 0.000 0.228 122 S C 2.132 176.638 174.600 -0.157 0.000 1.027 122 S CA 1.097 59.181 58.200 -0.193 0.000 0.991 122 S CB -0.850 62.217 63.200 -0.221 0.000 0.823 122 S HN 0.304 nan 8.310 nan 0.000 0.469 123 V N 1.411 121.237 119.914 -0.148 0.000 2.379 123 V HA -0.012 4.107 4.120 -0.002 0.000 0.245 123 V C 2.500 178.522 176.094 -0.120 0.000 1.044 123 V CA 1.523 63.763 62.300 -0.100 0.000 1.036 123 V CB -0.827 30.976 31.823 -0.033 0.000 0.664 123 V HN 0.477 nan 8.190 nan 0.000 0.453 124 L N -0.310 120.785 121.223 -0.214 0.000 2.046 124 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 124 L C 2.180 179.052 176.870 0.004 0.000 1.077 124 L CA 1.835 56.554 54.840 -0.201 0.000 0.747 124 L CB -0.492 41.422 42.059 -0.240 0.000 0.896 124 L HN 0.191 nan 8.230 nan 0.000 0.432 125 L N -0.824 120.375 121.223 -0.040 0.000 2.046 125 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 125 L C 2.672 179.676 176.870 0.223 0.000 1.077 125 L CA 1.159 55.974 54.840 -0.043 0.000 0.747 125 L CB -0.941 40.872 42.059 -0.410 0.000 0.896 125 L HN 0.378 nan 8.230 nan 0.000 0.432 126 A N 0.212 123.099 122.820 0.112 0.000 1.908 126 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 126 A C 2.548 180.202 177.584 0.117 0.000 1.181 126 A CA 2.210 54.312 52.037 0.109 0.000 0.627 126 A CB -0.735 18.275 19.000 0.017 0.000 0.818 126 A HN 0.545 nan 8.150 nan 0.000 0.445 127 S N -1.435 114.341 115.700 0.127 0.000 2.383 127 S HA -0.192 4.277 4.470 -0.002 0.000 0.227 127 S C 1.908 176.607 174.600 0.166 0.000 1.026 127 S CA 1.418 59.718 58.200 0.166 0.000 0.981 127 S CB -0.869 62.486 63.200 0.257 0.000 0.818 127 S HN 0.605 nan 8.310 nan 0.000 0.472 128 Y N 1.964 122.401 120.300 0.228 0.000 2.242 128 Y HA 0.115 4.663 4.550 -0.002 0.000 0.291 128 Y C 2.998 178.973 175.900 0.126 0.000 1.137 128 Y CA 0.648 58.805 58.100 0.096 0.000 1.181 128 Y CB -0.559 37.948 38.460 0.079 0.000 0.989 128 Y HN 0.426 nan 8.280 nan 0.000 0.527 129 A N 0.019 123.051 122.820 0.354 0.000 1.933 129 A HA -0.185 4.133 4.320 -0.002 0.000 0.218 129 A C 2.320 179.895 177.584 -0.016 0.000 1.175 129 A CA 2.049 54.205 52.037 0.198 0.000 0.628 129 A CB -1.348 17.756 19.000 0.174 0.000 0.814 129 A HN 0.350 nan 8.150 nan 0.000 0.444 130 V N -2.119 117.712 119.914 -0.140 0.000 2.427 130 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 130 V C 2.419 178.230 176.094 -0.472 0.000 1.051 130 V CA 2.379 64.420 62.300 -0.431 0.000 1.048 130 V CB -1.254 30.065 31.823 -0.841 0.000 0.666 130 V HN 0.507 nan 8.190 nan 0.000 0.456 131 Q N 1.634 121.289 119.800 -0.242 0.000 2.061 131 Q HA -0.107 4.232 4.340 -0.002 0.000 0.204 131 Q C 2.219 178.281 176.000 0.102 0.000 0.984 131 Q CA 2.722 58.619 55.803 0.156 0.000 0.846 131 Q CB -0.940 28.014 28.738 0.360 0.000 0.902 131 Q HN 0.719 nan 8.270 nan 0.000 0.421 132 A N 0.210 123.034 122.820 0.007 0.000 1.933 132 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 132 A C 2.161 179.688 177.584 -0.095 0.000 1.175 132 A CA 1.766 53.751 52.037 -0.087 0.000 0.628 132 A CB -0.562 18.282 19.000 -0.259 0.000 0.814 132 A HN 0.409 nan 8.150 nan 0.000 0.444 133 R N -2.270 118.129 120.500 -0.168 0.000 2.112 133 R HA -0.016 4.322 4.340 -0.002 0.000 0.216 133 R C 1.366 177.472 176.300 -0.322 0.000 1.080 133 R CA 1.145 57.047 56.100 -0.330 0.000 0.996 133 R CB -0.030 29.911 30.300 -0.598 0.000 0.902 133 R HN 0.631 nan 8.270 nan 0.000 0.449 134 H N -1.200 117.916 119.070 0.077 0.000 2.986 134 H HA 0.293 4.848 4.556 -0.002 0.000 0.267 134 H C 0.872 176.398 175.328 0.329 0.000 1.072 134 H CA 0.609 56.793 56.048 0.228 0.000 1.202 134 H CB 1.158 31.095 29.762 0.292 0.000 1.535 134 H HN 0.426 nan 8.280 nan 0.000 0.522 135 G N 1.590 110.616 108.800 0.375 0.000 2.642 135 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.231 135 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.231 135 G C -0.757 174.466 174.900 0.539 0.000 1.338 135 G CA -0.315 45.007 45.100 0.371 0.000 0.883 135 G HN 0.263 nan 8.290 nan 0.000 0.570 136 D N 0.987 121.603 120.400 0.360 0.000 2.455 136 D HA 0.273 4.912 4.640 -0.002 0.000 0.241 136 D C 1.071 177.441 176.300 0.116 0.000 1.138 136 D CA 0.331 54.480 54.000 0.248 0.000 0.877 136 D CB 0.236 41.104 40.800 0.113 0.000 1.187 136 D HN 0.565 nan 8.370 nan 0.000 0.451 137 H N 2.675 121.449 119.070 -0.494 0.000 2.732 137 H HA 0.062 4.616 4.556 -0.002 0.000 0.351 137 H C -0.637 174.477 175.328 -0.357 0.000 1.090 137 H CA 0.102 55.552 56.048 -0.996 0.000 1.431 137 H CB 0.745 29.523 29.762 -1.641 0.000 1.447 137 H HN 0.234 nan 8.280 nan 0.000 0.582 138 N N 6.389 124.573 118.700 -0.861 0.000 2.558 138 N HA 0.136 4.874 4.740 -0.002 0.000 0.285 138 N C -2.276 172.738 175.510 -0.827 0.000 1.112 138 N CA -1.922 50.713 53.050 -0.692 0.000 0.857 138 N CB 1.792 39.987 38.487 -0.486 0.000 1.376 138 N HN 0.338 nan 8.380 nan 0.000 0.526 139 P HA -0.039 nan 4.420 nan 0.000 0.225 139 P C 0.756 177.906 177.300 -0.251 0.000 1.148 139 P CA 0.693 63.579 63.100 -0.356 0.000 0.779 139 P CB 0.338 31.960 31.700 -0.130 0.000 0.780 140 A N -0.773 121.883 122.820 -0.274 0.000 2.123 140 A HA 0.098 4.416 4.320 -0.002 0.000 0.214 140 A C 2.061 179.496 177.584 -0.248 0.000 1.152 140 A CA 0.930 52.842 52.037 -0.209 0.000 0.728 140 A CB -0.618 18.276 19.000 -0.177 0.000 0.814 140 A HN 0.118 nan 8.150 nan 0.000 0.464 141 V N -1.347 118.326 119.914 -0.401 0.000 3.484 141 V HA 0.111 4.229 4.120 -0.002 0.000 0.252 141 V C 0.062 175.807 176.094 -0.582 0.000 1.282 141 V CA 0.220 62.225 62.300 -0.491 0.000 1.104 141 V CB -0.277 31.176 31.823 -0.617 0.000 0.868 141 V HN 0.615 nan 8.190 nan 0.000 0.457 142 H N -0.011 118.815 119.070 -0.408 0.000 2.581 142 H HA 0.647 5.202 4.556 -0.002 0.000 0.308 142 H C 0.432 175.673 175.328 -0.147 0.000 1.040 142 H CA 0.345 56.114 56.048 -0.465 0.000 1.231 142 H CB 1.313 30.726 29.762 -0.583 0.000 1.396 142 H HN 0.377 nan 8.280 nan 0.000 0.467 143 G N 2.626 111.484 108.800 0.097 0.000 3.222 143 G HA2 0.364 4.322 3.960 -0.002 0.000 0.263 143 G HA3 0.364 4.322 3.960 -0.002 0.000 0.263 143 G C -2.561 172.446 174.900 0.178 0.000 1.312 143 G CA -1.818 43.349 45.100 0.111 0.000 0.934 143 G HN 0.292 nan 8.290 nan 0.000 0.577 144 P HA 0.292 nan 4.420 nan 0.000 0.263 144 P C 0.816 178.200 177.300 0.141 0.000 1.195 144 P CA 1.599 64.774 63.100 0.125 0.000 0.762 144 P CB 0.881 32.630 31.700 0.083 0.000 0.799 145 G N 2.558 111.445 108.800 0.144 0.000 2.217 145 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.246 145 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.246 145 G C 0.821 175.802 174.900 0.134 0.000 0.990 145 G CA 0.134 45.304 45.100 0.117 0.000 0.627 145 G HN 0.487 nan 8.290 nan 0.000 0.522 146 F N 1.207 121.199 119.950 0.069 0.000 2.126 146 F HA 0.153 4.678 4.527 -0.002 0.000 0.299 146 F C 2.123 177.922 175.800 -0.001 0.000 1.096 146 F CA 2.237 60.269 58.000 0.054 0.000 1.255 146 F CB -0.057 39.013 39.000 0.116 0.000 0.997 146 F HN 0.192 nan 8.300 nan 0.000 0.479 147 L N -0.367 120.865 121.223 0.015 0.000 2.653 147 L HA 0.259 4.597 4.340 -0.002 0.000 0.231 147 L C 2.181 179.032 176.870 -0.032 0.000 1.153 147 L CA 0.336 55.136 54.840 -0.066 0.000 0.933 147 L CB -0.721 41.382 42.059 0.074 0.000 1.175 147 L HN 0.149 nan 8.230 nan 0.000 0.473 148 A N 0.669 123.475 122.820 -0.023 0.000 2.024 148 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 148 A C 1.775 179.350 177.584 -0.014 0.000 1.164 148 A CA 1.596 53.635 52.037 0.003 0.000 0.643 148 A CB -0.244 18.764 19.000 0.012 0.000 0.806 148 A HN 0.495 nan 8.150 nan 0.000 0.451 149 N N 0.053 118.727 118.700 -0.044 0.000 2.205 149 N HA 0.067 4.806 4.740 -0.002 0.000 0.201 149 N C -0.996 174.489 175.510 -0.042 0.000 1.128 149 N CA -0.013 53.013 53.050 -0.039 0.000 0.867 149 N CB 0.232 38.692 38.487 -0.045 0.000 0.996 149 N HN 0.370 nan 8.380 nan 0.000 0.503 150 D N 0.971 121.346 120.400 -0.041 0.000 2.345 150 D HA 0.094 4.732 4.640 -0.002 0.000 0.247 150 D C 0.384 176.660 176.300 -0.040 0.000 1.108 150 D CA 0.073 54.053 54.000 -0.033 0.000 0.894 150 D CB 1.374 42.166 40.800 -0.012 0.000 1.203 150 D HN -0.150 nan 8.370 nan 0.000 0.430 151 R N 3.090 123.559 120.500 -0.052 0.000 2.220 151 R HA 0.201 4.540 4.340 -0.002 0.000 0.340 151 R C 0.561 176.818 176.300 -0.072 0.000 1.076 151 R CA -0.194 55.868 56.100 -0.064 0.000 0.920 151 R CB 0.126 30.385 30.300 -0.068 0.000 1.062 151 R HN 0.521 nan 8.270 nan 0.000 0.469 152 L N 4.218 125.386 121.223 -0.091 0.000 2.200 152 L HA 0.210 4.548 4.340 -0.002 0.000 0.200 152 L C 0.349 177.129 176.870 -0.149 0.000 1.072 152 L CA 0.672 55.450 54.840 -0.103 0.000 0.787 152 L CB 0.140 42.133 42.059 -0.110 0.000 0.957 152 L HN 0.466 nan 8.230 nan 0.000 0.459 153 L N -1.372 119.722 121.223 -0.215 0.000 2.376 153 L HA 0.450 4.788 4.340 -0.002 0.000 0.258 153 L C -2.497 174.244 176.870 -0.214 0.000 1.013 153 L CA -1.993 52.684 54.840 -0.273 0.000 0.822 153 L CB 1.869 43.623 42.059 -0.508 0.000 1.388 153 L HN -0.253 nan 8.230 nan 0.000 0.413 154 P HA -0.007 nan 4.420 nan 0.000 0.266 154 P C -0.033 177.182 177.300 -0.142 0.000 1.195 154 P CA -0.075 62.935 63.100 -0.150 0.000 0.768 154 P CB 0.608 32.215 31.700 -0.154 0.000 0.838 155 Q N 3.290 123.032 119.800 -0.097 0.000 2.135 155 Q HA -0.274 4.064 4.340 -0.002 0.000 0.204 155 Q C 2.069 178.046 176.000 -0.038 0.000 0.981 155 Q CA 1.508 57.271 55.803 -0.066 0.000 0.856 155 Q CB -0.105 28.606 28.738 -0.044 0.000 0.902 155 Q HN 0.333 nan 8.270 nan 0.000 0.425 156 R N -0.287 120.191 120.500 -0.036 0.000 2.091 156 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 156 R C 2.005 178.324 176.300 0.032 0.000 1.136 156 R CA 1.792 57.891 56.100 -0.000 0.000 0.959 156 R CB -0.252 30.047 30.300 -0.000 0.000 0.856 156 R HN 0.220 nan 8.270 nan 0.000 0.437 157 V N 0.913 120.821 119.914 -0.009 0.000 2.307 157 V HA -0.221 3.897 4.120 -0.002 0.000 0.245 157 V C 2.543 178.742 176.094 0.176 0.000 1.045 157 V CA 2.250 64.587 62.300 0.061 0.000 1.024 157 V CB -0.694 31.043 31.823 -0.143 0.000 0.651 157 V HN 0.692 nan 8.190 nan 0.000 0.449 158 T N -2.322 112.217 114.554 -0.024 0.000 2.821 158 T HA -0.193 4.155 4.350 -0.002 0.000 0.267 158 T C 1.554 176.386 174.700 0.220 0.000 1.046 158 T CA 1.423 63.578 62.100 0.092 0.000 1.139 158 T CB -0.473 68.341 68.868 -0.090 0.000 0.871 158 T HN 0.350 nan 8.240 nan 0.000 0.454 159 D N 2.157 122.628 120.400 0.119 0.000 2.182 159 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 159 D C 2.193 178.556 176.300 0.104 0.000 0.986 159 D CA 1.284 55.342 54.000 0.097 0.000 0.847 159 D CB -0.248 40.583 40.800 0.050 0.000 0.942 159 D HN 0.834 nan 8.370 nan 0.000 0.467 160 Q N -0.438 119.436 119.800 0.123 0.000 2.219 160 Q HA 0.053 4.392 4.340 -0.002 0.000 0.209 160 Q C -0.401 175.490 176.000 -0.182 0.000 0.854 160 Q CA -0.069 55.723 55.803 -0.018 0.000 0.960 160 Q CB 0.248 28.946 28.738 -0.067 0.000 1.116 160 Q HN 0.234 nan 8.270 nan 0.000 0.500 161 H N 0.299 119.479 119.070 0.184 0.000 2.731 161 H HA 0.389 4.944 4.556 -0.002 0.000 0.368 161 H C -0.957 174.435 175.328 0.108 0.000 1.168 161 H CA -0.847 55.299 56.048 0.164 0.000 1.181 161 H CB 1.734 31.666 29.762 0.283 0.000 1.743 161 H HN -0.039 nan 8.280 nan 0.000 0.547 162 K N 1.903 122.382 120.400 0.130 0.000 3.127 162 K HA 0.305 4.623 4.320 -0.002 0.000 0.236 162 K C -0.701 175.887 176.600 -0.019 0.000 1.271 162 K CA -0.003 56.316 56.287 0.053 0.000 1.224 162 K CB 0.199 32.711 32.500 0.020 0.000 1.482 162 K HN 0.370 nan 8.250 nan 0.000 0.435 163 M N 1.032 120.599 119.600 -0.055 0.000 2.383 163 M HA 0.193 4.672 4.480 -0.002 0.000 0.325 163 M C 0.067 176.306 176.300 -0.102 0.000 1.092 163 M CA -0.652 54.484 55.300 -0.274 0.000 0.961 163 M CB 2.131 34.185 32.600 -0.910 0.000 1.672 163 M HN 0.207 nan 8.290 nan 0.000 0.438 164 S N 1.381 117.036 115.700 -0.076 0.000 2.614 164 S HA 0.293 4.761 4.470 -0.002 0.000 0.265 164 S C 0.846 175.529 174.600 0.138 0.000 1.303 164 S CA -0.571 57.657 58.200 0.047 0.000 1.000 164 S CB 1.280 64.494 63.200 0.024 0.000 0.935 164 S HN 0.826 nan 8.310 nan 0.000 0.551 165 R N 1.065 121.685 120.500 0.201 0.000 2.096 165 R HA -0.175 4.163 4.340 -0.002 0.000 0.240 165 R C 2.194 178.610 176.300 0.193 0.000 1.139 165 R CA 2.425 58.670 56.100 0.242 0.000 0.952 165 R CB -1.257 29.135 30.300 0.153 0.000 0.854 165 R HN 0.950 nan 8.270 nan 0.000 0.436 166 E N 0.005 120.274 120.200 0.115 0.000 2.085 166 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 166 E C 1.636 178.278 176.600 0.070 0.000 0.994 166 E CA 1.758 58.212 56.400 0.089 0.000 0.801 166 E CB -0.044 29.689 29.700 0.057 0.000 0.743 166 E HN 0.583 nan 8.360 nan 0.000 0.453 167 E N -0.516 119.690 120.200 0.011 0.000 2.072 167 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 167 E C 1.779 178.341 176.600 -0.064 0.000 0.985 167 E CA 1.151 57.502 56.400 -0.082 0.000 0.801 167 E CB -0.215 29.361 29.700 -0.208 0.000 0.750 167 E HN 0.442 nan 8.360 nan 0.000 0.452 168 W N 1.611 122.929 121.300 0.030 0.000 2.335 168 W HA -0.173 4.485 4.660 -0.002 0.000 0.311 168 W C 2.245 178.794 176.519 0.050 0.000 1.213 168 W CA 0.776 58.137 57.345 0.028 0.000 1.274 168 W CB -0.027 29.443 29.460 0.016 0.000 1.148 168 W HN 0.103 nan 8.180 nan 0.000 0.498 169 E N -0.022 120.357 120.200 0.298 0.000 2.077 169 E HA -0.287 4.061 4.350 -0.002 0.000 0.193 169 E C 2.012 178.727 176.600 0.191 0.000 0.989 169 E CA 1.402 57.935 56.400 0.222 0.000 0.800 169 E CB -0.380 29.431 29.700 0.185 0.000 0.746 169 E HN 0.434 nan 8.360 nan 0.000 0.452 170 Q N 0.178 120.061 119.800 0.138 0.000 2.050 170 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 170 Q C 2.342 178.389 176.000 0.078 0.000 0.980 170 Q CA 1.674 57.526 55.803 0.082 0.000 0.840 170 Q CB -0.119 28.640 28.738 0.036 0.000 0.898 170 Q HN 0.089 nan 8.270 nan 0.000 0.424 171 S N 0.003 115.771 115.700 0.114 0.000 2.356 171 S HA -0.140 4.329 4.470 -0.002 0.000 0.223 171 S C 1.855 176.627 174.600 0.288 0.000 1.032 171 S CA 1.085 59.385 58.200 0.166 0.000 1.005 171 S CB -0.226 63.079 63.200 0.175 0.000 0.867 171 S HN 0.356 nan 8.310 nan 0.000 0.449 172 I N 1.040 121.792 120.570 0.303 0.000 2.315 172 I HA -0.132 4.037 4.170 -0.002 0.000 0.248 172 I C 2.535 178.826 176.117 0.290 0.000 1.117 172 I CA 1.370 62.855 61.300 0.308 0.000 1.404 172 I CB -0.594 37.543 38.000 0.228 0.000 1.071 172 I HN 0.321 nan 8.210 nan 0.000 0.419 173 T N 0.569 115.259 114.554 0.227 0.000 2.821 173 T HA -0.120 4.228 4.350 -0.002 0.000 0.267 173 T C 1.711 176.352 174.700 -0.098 0.000 1.046 173 T CA 1.212 63.408 62.100 0.161 0.000 1.139 173 T CB -0.299 68.623 68.868 0.090 0.000 0.871 173 T HN 0.292 nan 8.240 nan 0.000 0.454 174 N N 0.399 119.023 118.700 -0.126 0.000 2.137 174 N HA -0.104 4.635 4.740 -0.002 0.000 0.190 174 N C 1.430 176.659 175.510 -0.469 0.000 1.017 174 N CA 1.159 54.011 53.050 -0.331 0.000 0.859 174 N CB -0.364 37.891 38.487 -0.387 0.000 1.002 174 N HN 0.602 nan 8.380 nan 0.000 0.428 175 W N -0.399 120.846 121.300 -0.093 0.000 2.453 175 W HA -0.004 4.655 4.660 -0.002 0.000 0.289 175 W C 2.102 178.411 176.519 -0.350 0.000 1.215 175 W CA -0.424 56.812 57.345 -0.182 0.000 1.297 175 W CB -0.587 28.818 29.460 -0.091 0.000 1.113 175 W HN 0.128 nan 8.180 nan 0.000 0.551 176 W N 1.703 122.909 121.300 -0.156 0.000 2.342 176 W HA -0.222 4.436 4.660 -0.002 0.000 0.297 176 W C 1.894 178.273 176.519 -0.232 0.000 1.213 176 W CA 1.728 58.979 57.345 -0.157 0.000 1.251 176 W CB -0.903 28.542 29.460 -0.025 0.000 1.136 176 W HN 0.042 nan 8.180 nan 0.000 0.526 177 Q N -0.308 119.329 119.800 -0.271 0.000 2.181 177 Q HA -0.208 4.130 4.340 -0.002 0.000 0.205 177 Q C 1.824 177.701 176.000 -0.205 0.000 0.980 177 Q CA 1.629 57.250 55.803 -0.302 0.000 0.862 177 Q CB -0.337 28.207 28.738 -0.323 0.000 0.905 177 Q HN 0.257 nan 8.270 nan 0.000 0.429 178 E N -0.150 119.880 120.200 -0.283 0.000 2.347 178 E HA -0.117 4.232 4.350 -0.002 0.000 0.196 178 E C 1.047 177.619 176.600 -0.047 0.000 1.008 178 E CA 0.782 57.067 56.400 -0.192 0.000 0.852 178 E CB 0.102 29.706 29.700 -0.160 0.000 0.783 178 E HN 0.521 nan 8.360 nan 0.000 0.505 179 H N -0.034 119.108 119.070 0.121 0.000 2.529 179 H HA 0.211 4.766 4.556 -0.002 0.000 0.277 179 H C 0.330 175.757 175.328 0.165 0.000 1.004 179 H CA -0.143 56.008 56.048 0.171 0.000 1.167 179 H CB 0.022 29.914 29.762 0.216 0.000 1.445 179 H HN -0.062 nan 8.280 nan 0.000 0.554 180 R N 0.437 121.043 120.500 0.178 0.000 2.585 180 R HA 0.141 4.479 4.340 -0.002 0.000 0.275 180 R C 1.091 177.468 176.300 0.127 0.000 1.018 180 R CA 1.102 57.276 56.100 0.125 0.000 1.072 180 R CB 0.230 30.553 30.300 0.040 0.000 0.953 180 R HN 0.558 nan 8.270 nan 0.000 0.419 181 G N 2.295 111.169 108.800 0.122 0.000 2.234 181 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.235 181 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.235 181 G C 0.223 175.195 174.900 0.121 0.000 0.997 181 G CA 0.019 45.182 45.100 0.104 0.000 0.623 181 G HN 0.559 nan 8.290 nan 0.000 0.514 182 M N 2.111 121.809 119.600 0.164 0.000 2.200 182 M HA 0.565 5.044 4.480 -0.002 0.000 0.355 182 M C 0.721 177.100 176.300 0.132 0.000 1.283 182 M CA -0.322 55.072 55.300 0.156 0.000 1.124 182 M CB 0.320 33.047 32.600 0.213 0.000 1.625 182 M HN 0.194 nan 8.290 nan 0.000 0.463 183 L N 5.080 126.357 121.223 0.090 0.000 2.467 183 L HA 0.122 4.461 4.340 -0.002 0.000 0.270 183 L C 1.430 178.332 176.870 0.054 0.000 1.205 183 L CA -0.123 54.758 54.840 0.068 0.000 0.828 183 L CB 0.341 42.425 42.059 0.042 0.000 1.101 183 L HN 0.830 nan 8.230 nan 0.000 0.479 184 R N 0.823 121.348 120.500 0.041 0.000 2.105 184 R HA -0.167 4.171 4.340 -0.002 0.000 0.239 184 R C 1.845 178.104 176.300 -0.068 0.000 1.135 184 R CA 1.386 57.486 56.100 0.001 0.000 0.967 184 R CB -0.086 30.212 30.300 -0.004 0.000 0.861 184 R HN 0.641 nan 8.270 nan 0.000 0.442 185 E N 0.346 120.515 120.200 -0.051 0.000 2.110 185 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 185 E C 1.228 177.781 176.600 -0.077 0.000 0.988 185 E CA 1.158 57.514 56.400 -0.073 0.000 0.804 185 E CB 0.083 29.765 29.700 -0.029 0.000 0.745 185 E HN 0.293 nan 8.360 nan 0.000 0.458 186 D N -0.131 120.245 120.400 -0.040 0.000 2.183 186 D HA -0.079 4.560 4.640 -0.002 0.000 0.203 186 D C 1.715 177.971 176.300 -0.074 0.000 0.969 186 D CA 0.894 54.870 54.000 -0.039 0.000 0.842 186 D CB -0.089 40.713 40.800 0.004 0.000 0.957 186 D HN 0.152 nan 8.370 nan 0.000 0.484 187 A N 0.684 123.473 122.820 -0.053 0.000 1.898 187 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 187 A C 2.254 179.735 177.584 -0.171 0.000 1.181 187 A CA 1.114 53.125 52.037 -0.043 0.000 0.620 187 A CB -0.486 18.554 19.000 0.067 0.000 0.819 187 A HN 0.125 nan 8.150 nan 0.000 0.442 188 M N -1.981 117.434 119.600 -0.309 0.000 2.080 188 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 188 M C 2.411 178.621 176.300 -0.150 0.000 1.068 188 M CA 2.148 57.142 55.300 -0.509 0.000 1.109 188 M CB -0.393 31.822 32.600 -0.641 0.000 1.342 188 M HN 0.498 nan 8.290 nan 0.000 0.405 189 M N 0.653 120.181 119.600 -0.120 0.000 2.117 189 M HA -0.179 4.300 4.480 -0.002 0.000 0.262 189 M C 1.784 178.022 176.300 -0.104 0.000 1.065 189 M CA 1.895 57.154 55.300 -0.069 0.000 1.114 189 M CB -0.367 32.195 32.600 -0.064 0.000 1.361 189 M HN 0.067 nan 8.290 nan 0.000 0.408 190 E N -1.172 118.898 120.200 -0.217 0.000 2.106 190 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 190 E C 1.983 178.346 176.600 -0.395 0.000 0.984 190 E CA 1.519 57.681 56.400 -0.397 0.000 0.806 190 E CB -0.616 28.647 29.700 -0.728 0.000 0.750 190 E HN 0.676 nan 8.360 nan 0.000 0.458 191 Y N 0.328 120.390 120.300 -0.396 0.000 2.128 191 Y HA -0.229 4.319 4.550 -0.003 0.000 0.284 191 Y C 1.855 177.730 175.900 -0.041 0.000 1.154 191 Y CA 1.859 59.879 58.100 -0.135 0.000 1.149 191 Y CB -0.060 38.471 38.460 0.119 0.000 0.976 191 Y HN 0.049 nan 8.280 nan 0.000 0.505 192 L N -0.137 121.240 121.223 0.257 0.000 2.141 192 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 192 L C 2.342 179.193 176.870 -0.032 0.000 1.094 192 L CA 1.350 56.297 54.840 0.179 0.000 0.763 192 L CB -0.425 41.740 42.059 0.176 0.000 0.908 192 L HN 0.165 nan 8.230 nan 0.000 0.437 193 K N 0.261 120.616 120.400 -0.075 0.000 2.057 193 K HA -0.131 4.187 4.320 -0.002 0.000 0.207 193 K C 2.036 178.557 176.600 -0.131 0.000 1.049 193 K CA 1.290 57.512 56.287 -0.109 0.000 0.931 193 K CB -0.113 32.324 32.500 -0.105 0.000 0.714 193 K HN 0.219 nan 8.250 nan 0.000 0.440 194 I N 0.713 121.187 120.570 -0.159 0.000 2.202 194 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 194 I C 2.432 178.437 176.117 -0.186 0.000 1.091 194 I CA 1.115 62.317 61.300 -0.162 0.000 1.368 194 I CB -0.306 37.577 38.000 -0.194 0.000 1.058 194 I HN 0.136 nan 8.210 nan 0.000 0.410 195 A N 0.844 123.536 122.820 -0.213 0.000 1.969 195 A HA -0.244 4.074 4.320 -0.002 0.000 0.218 195 A C 2.284 179.638 177.584 -0.383 0.000 1.169 195 A CA 1.617 53.543 52.037 -0.184 0.000 0.635 195 A CB -0.764 18.235 19.000 -0.001 0.000 0.810 195 A HN 0.657 nan 8.150 nan 0.000 0.445 196 Q N -0.722 118.698 119.800 -0.633 0.000 2.364 196 Q HA -0.149 4.190 4.340 -0.002 0.000 0.207 196 Q C 0.209 175.922 176.000 -0.479 0.000 0.970 196 Q CA 1.471 56.563 55.803 -1.184 0.000 0.888 196 Q CB -0.278 28.010 28.738 -0.749 0.000 0.951 196 Q HN 0.443 nan 8.270 nan 0.000 0.469 197 D N 0.703 120.973 120.400 -0.217 0.000 2.340 197 D HA 0.146 4.785 4.640 -0.002 0.000 0.220 197 D C 0.087 176.318 176.300 -0.115 0.000 1.039 197 D CA 0.138 54.080 54.000 -0.097 0.000 0.866 197 D CB 0.174 40.974 40.800 0.000 0.000 0.913 197 D HN 0.279 nan 8.370 nan 0.000 0.523 198 L N 0.948 122.121 121.223 -0.084 0.000 2.426 198 L HA 0.043 4.381 4.340 -0.002 0.000 0.271 198 L C 1.670 178.566 176.870 0.042 0.000 1.169 198 L CA -0.356 54.484 54.840 0.001 0.000 0.836 198 L CB 0.834 42.911 42.059 0.029 0.000 1.112 198 L HN -0.254 nan 8.230 nan 0.000 0.465 199 E N 1.726 121.963 120.200 0.063 0.000 2.085 199 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 199 E C 1.657 178.331 176.600 0.123 0.000 0.994 199 E CA 1.838 58.283 56.400 0.075 0.000 0.801 199 E CB -0.067 29.697 29.700 0.107 0.000 0.743 199 E HN 0.569 nan 8.360 nan 0.000 0.453 200 M N -0.593 119.091 119.600 0.139 0.000 2.561 200 M HA 0.059 4.537 4.480 -0.002 0.000 0.238 200 M C 0.097 176.458 176.300 0.101 0.000 1.131 200 M CA -0.144 55.245 55.300 0.148 0.000 1.046 200 M CB 0.145 32.816 32.600 0.119 0.000 1.532 200 M HN 0.047 nan 8.290 nan 0.000 0.497 201 Y N 1.591 121.880 120.300 -0.018 0.000 2.632 201 Y HA 0.236 4.784 4.550 -0.002 0.000 0.329 201 Y C 1.210 177.005 175.900 -0.176 0.000 1.174 201 Y CA 1.201 59.268 58.100 -0.055 0.000 1.469 201 Y CB 0.355 38.821 38.460 0.010 0.000 1.242 201 Y HN 0.485 nan 8.280 nan 0.000 0.540 202 G N 3.586 111.849 108.800 -0.896 0.000 2.184 202 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.264 202 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.264 202 G C -0.478 174.088 174.900 -0.557 0.000 0.975 202 G CA 0.172 44.568 45.100 -1.173 0.000 0.642 202 G HN 0.758 nan 8.290 nan 0.000 0.536 203 V N 2.044 121.722 119.914 -0.394 0.000 2.406 203 V HA 0.335 4.454 4.120 -0.002 0.000 0.272 203 V C 0.193 176.017 176.094 -0.451 0.000 1.043 203 V CA -1.039 61.010 62.300 -0.419 0.000 0.915 203 V CB 1.397 32.834 31.823 -0.643 0.000 0.988 203 V HN 0.343 nan 8.190 nan 0.000 0.466 204 N N 4.459 122.963 118.700 -0.326 0.000 2.408 204 N HA 0.317 5.055 4.740 -0.002 0.000 0.257 204 N C -1.097 174.115 175.510 -0.497 0.000 1.064 204 N CA -0.169 52.692 53.050 -0.314 0.000 0.952 204 N CB 1.151 39.613 38.487 -0.043 0.000 1.093 204 N HN 0.554 nan 8.380 nan 0.000 0.490 205 Y N 1.762 121.738 120.300 -0.539 0.000 2.320 205 Y HA 0.415 4.964 4.550 -0.003 0.000 0.334 205 Y C -0.216 175.372 175.900 -0.520 0.000 1.055 205 Y CA -0.497 57.350 58.100 -0.421 0.000 1.143 205 Y CB 0.891 38.995 38.460 -0.593 0.000 1.193 205 Y HN 0.340 nan 8.280 nan 0.000 0.477 206 F N 0.891 121.088 119.950 0.412 0.000 2.556 206 F HA 0.336 4.862 4.527 -0.001 0.000 0.314 206 F C -0.176 175.815 175.800 0.317 0.000 1.106 206 F CA -1.268 56.924 58.000 0.319 0.000 0.911 206 F CB 1.574 40.639 39.000 0.109 0.000 1.190 206 F HN 0.371 nan 8.300 nan 0.000 0.448 207 E N 4.614 124.993 120.200 0.298 0.000 2.299 207 E HA 0.371 4.720 4.350 -0.002 0.000 0.272 207 E C -0.472 176.144 176.600 0.026 0.000 1.043 207 E CA -0.066 56.269 56.400 -0.109 0.000 0.895 207 E CB 0.950 30.522 29.700 -0.214 0.000 1.011 207 E HN 0.556 nan 8.360 nan 0.000 0.432 208 I N -0.387 120.178 120.570 -0.010 0.000 3.239 208 I HA 0.648 4.817 4.170 -0.002 0.000 0.314 208 I C -0.635 175.550 176.117 0.113 0.000 1.126 208 I CA -1.365 59.993 61.300 0.098 0.000 0.973 208 I CB 2.155 40.159 38.000 0.008 0.000 1.252 208 I HN 0.224 nan 8.210 nan 0.000 0.463 209 R N 1.529 122.182 120.500 0.254 0.000 2.725 209 R HA 0.400 4.738 4.340 -0.002 0.000 0.277 209 R C -1.139 175.393 176.300 0.387 0.000 0.987 209 R CA -0.897 55.336 56.100 0.220 0.000 0.901 209 R CB 1.885 32.263 30.300 0.130 0.000 1.207 209 R HN 0.870 nan 8.270 nan 0.000 0.463 210 N N 0.709 119.516 118.700 0.178 0.000 2.366 210 N HA 0.093 4.831 4.740 -0.002 0.000 0.277 210 N C 0.308 175.944 175.510 0.211 0.000 1.275 210 N CA -0.397 52.729 53.050 0.127 0.000 0.964 210 N CB 0.555 38.739 38.487 -0.505 0.000 1.167 210 N HN 0.415 nan 8.380 nan 0.000 0.568 211 K N -0.498 120.044 120.400 0.236 0.000 2.057 211 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 211 K C 1.297 177.896 176.600 -0.001 0.000 1.049 211 K CA 1.631 58.019 56.287 0.169 0.000 0.931 211 K CB -0.198 32.426 32.500 0.207 0.000 0.714 211 K HN 0.717 nan 8.250 nan 0.000 0.440 212 K N 0.418 120.808 120.400 -0.016 0.000 2.551 212 K HA -0.016 4.303 4.320 -0.002 0.000 0.192 212 K C 0.154 176.721 176.600 -0.055 0.000 1.027 212 K CA 0.800 57.062 56.287 -0.041 0.000 1.059 212 K CB -0.033 32.443 32.500 -0.040 0.000 0.831 212 K HN -0.002 nan 8.250 nan 0.000 0.508 213 N N 0.021 118.686 118.700 -0.058 0.000 2.901 213 N HA -0.124 4.614 4.740 -0.002 0.000 0.248 213 N C -1.288 174.193 175.510 -0.048 0.000 1.044 213 N CA 1.178 54.191 53.050 -0.061 0.000 0.847 213 N CB -1.613 36.828 38.487 -0.076 0.000 1.127 213 N HN 0.417 nan 8.380 nan 0.000 0.562 214 T N 1.197 115.720 114.554 -0.052 0.000 2.870 214 T HA 0.130 4.479 4.350 -0.002 0.000 0.300 214 T C 0.202 174.877 174.700 -0.041 0.000 0.989 214 T CA -0.120 61.949 62.100 -0.052 0.000 1.139 214 T CB 0.779 69.607 68.868 -0.066 0.000 0.920 214 T HN 0.082 nan 8.240 nan 0.000 0.537 215 E N 2.839 123.004 120.200 -0.058 0.000 2.257 215 E HA 0.388 4.737 4.350 -0.002 0.000 0.278 215 E C -0.375 176.158 176.600 -0.113 0.000 1.049 215 E CA -0.107 56.233 56.400 -0.100 0.000 0.876 215 E CB 0.511 30.128 29.700 -0.138 0.000 1.035 215 E HN 0.438 nan 8.360 nan 0.000 0.419 216 L N 1.931 123.081 121.223 -0.122 0.000 2.322 216 L HA 0.569 4.907 4.340 -0.002 0.000 0.252 216 L C -1.003 175.771 176.870 -0.160 0.000 1.055 216 L CA -1.144 53.673 54.840 -0.038 0.000 0.849 216 L CB 1.372 43.530 42.059 0.165 0.000 1.446 216 L HN 0.499 nan 8.230 nan 0.000 0.416 217 W N 1.292 122.722 121.300 0.217 0.000 2.529 217 W HA 0.619 5.278 4.660 -0.002 0.000 0.321 217 W C -0.619 176.074 176.519 0.290 0.000 1.047 217 W CA -0.436 57.050 57.345 0.235 0.000 1.216 217 W CB 1.623 31.223 29.460 0.234 0.000 1.357 217 W HN 0.118 nan 8.180 nan 0.000 0.489 218 L N 3.516 124.988 121.223 0.415 0.000 2.312 218 L HA 0.797 5.136 4.340 -0.002 0.000 0.281 218 L C 0.272 177.343 176.870 0.334 0.000 1.070 218 L CA -0.006 54.988 54.840 0.257 0.000 0.805 218 L CB 0.752 42.764 42.059 -0.078 0.000 1.174 218 L HN 0.490 nan 8.230 nan 0.000 0.434 219 G N 4.823 113.794 108.800 0.284 0.000 2.422 219 G HA2 0.570 4.529 3.960 -0.002 0.000 0.317 219 G HA3 0.570 4.529 3.960 -0.002 0.000 0.317 219 G C -1.443 173.506 174.900 0.080 0.000 1.210 219 G CA -0.411 44.736 45.100 0.078 0.000 0.930 219 G HN 0.505 nan 8.290 nan 0.000 0.468 220 V N 3.799 123.780 119.914 0.112 0.000 2.370 220 V HA 0.551 4.669 4.120 -0.002 0.000 0.283 220 V C -0.541 175.669 176.094 0.194 0.000 1.023 220 V CA -0.605 61.832 62.300 0.228 0.000 0.857 220 V CB 1.052 33.105 31.823 0.383 0.000 0.985 220 V HN 0.982 nan 8.190 nan 0.000 0.443 221 D N 4.172 124.726 120.400 0.257 0.000 2.798 221 D HA 0.545 5.184 4.640 -0.002 0.000 0.308 221 D C 0.810 177.402 176.300 0.487 0.000 1.187 221 D CA -0.052 54.098 54.000 0.250 0.000 1.033 221 D CB 1.540 42.393 40.800 0.088 0.000 1.445 221 D HN 0.388 nan 8.370 nan 0.000 0.550 222 A N -0.627 122.448 122.820 0.424 0.000 2.015 222 A HA 0.030 4.349 4.320 -0.002 0.000 0.219 222 A C 2.093 180.061 177.584 0.639 0.000 1.163 222 A CA 1.145 53.495 52.037 0.521 0.000 0.646 222 A CB -0.833 18.413 19.000 0.410 0.000 0.806 222 A HN 0.493 nan 8.150 nan 0.000 0.448 223 L N -2.296 119.175 121.223 0.413 0.000 2.307 223 L HA 0.336 4.675 4.340 -0.002 0.000 0.211 223 L C 1.412 178.190 176.870 -0.154 0.000 1.099 223 L CA 0.547 55.552 54.840 0.275 0.000 0.816 223 L CB -0.225 41.948 42.059 0.189 0.000 0.952 223 L HN 0.571 nan 8.230 nan 0.000 0.455 224 G N -0.685 107.831 108.800 -0.474 0.000 2.404 224 G HA2 0.228 4.186 3.960 -0.002 0.000 0.253 224 G HA3 0.228 4.186 3.960 -0.002 0.000 0.253 224 G C -1.852 172.544 174.900 -0.840 0.000 1.253 224 G CA -0.871 43.459 45.100 -1.284 0.000 0.917 224 G HN -0.122 nan 8.290 nan 0.000 0.480 225 L N 1.287 122.116 121.223 -0.656 0.000 2.322 225 L HA 0.600 4.939 4.340 -0.002 0.000 0.281 225 L C -0.780 175.994 176.870 -0.159 0.000 1.014 225 L CA -1.071 53.604 54.840 -0.275 0.000 0.815 225 L CB 1.948 43.920 42.059 -0.145 0.000 1.247 225 L HN 0.393 nan 8.230 nan 0.000 0.421 226 N N 3.119 121.761 118.700 -0.097 0.000 2.292 226 N HA 0.607 5.345 4.740 -0.002 0.000 0.303 226 N C -1.144 174.301 175.510 -0.107 0.000 1.140 226 N CA -0.534 52.399 53.050 -0.195 0.000 0.788 226 N CB 2.725 41.039 38.487 -0.290 0.000 1.361 226 N HN 0.280 nan 8.380 nan 0.000 0.489 227 I N 2.093 122.539 120.570 -0.205 0.000 2.436 227 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 227 I C -0.861 175.202 176.117 -0.090 0.000 1.010 227 I CA -0.517 60.798 61.300 0.025 0.000 1.098 227 I CB 0.455 38.551 38.000 0.161 0.000 1.266 227 I HN 0.373 nan 8.210 nan 0.000 0.434 228 Y N 3.164 123.605 120.300 0.235 0.000 2.468 228 Y HA 0.394 4.943 4.550 -0.003 0.000 0.342 228 Y C 0.748 176.807 175.900 0.264 0.000 1.021 228 Y CA -0.930 57.322 58.100 0.253 0.000 1.079 228 Y CB 1.221 39.892 38.460 0.351 0.000 1.226 228 Y HN 0.474 nan 8.280 nan 0.000 0.460 229 E N 1.135 121.537 120.200 0.337 0.000 2.404 229 E HA -0.004 4.345 4.350 -0.002 0.000 0.261 229 E C 0.552 177.347 176.600 0.326 0.000 1.074 229 E CA -0.229 56.316 56.400 0.242 0.000 0.917 229 E CB 0.899 30.689 29.700 0.150 0.000 0.965 229 E HN 0.486 nan 8.360 nan 0.000 0.433 230 K N 1.670 122.175 120.400 0.175 0.000 2.152 230 K HA -0.170 4.148 4.320 -0.002 0.000 0.206 230 K C 1.034 177.823 176.600 0.315 0.000 1.048 230 K CA 1.766 58.142 56.287 0.148 0.000 0.933 230 K CB 0.023 32.494 32.500 -0.048 0.000 0.721 230 K HN 0.495 nan 8.250 nan 0.000 0.447 231 D N -1.284 119.229 120.400 0.188 0.000 2.328 231 D HA -0.019 4.620 4.640 -0.002 0.000 0.221 231 D C -0.555 175.803 176.300 0.096 0.000 1.072 231 D CA 0.050 54.126 54.000 0.127 0.000 0.850 231 D CB 0.125 40.966 40.800 0.068 0.000 0.922 231 D HN 0.019 nan 8.370 nan 0.000 0.516 232 D N 0.424 120.911 120.400 0.144 0.000 2.336 232 D HA 0.161 4.800 4.640 -0.002 0.000 0.248 232 D C 0.164 176.535 176.300 0.118 0.000 1.326 232 D CA -0.411 53.643 54.000 0.091 0.000 0.973 232 D CB 1.114 41.974 40.800 0.101 0.000 1.255 232 D HN -0.188 nan 8.370 nan 0.000 0.558 233 K N 2.201 122.529 120.400 -0.120 0.000 2.426 233 K HA 0.217 4.536 4.320 -0.002 0.000 0.193 233 K C 1.613 178.159 176.600 -0.090 0.000 1.028 233 K CA 0.176 56.230 56.287 -0.388 0.000 1.047 233 K CB 0.767 32.709 32.500 -0.930 0.000 0.821 233 K HN 0.412 nan 8.250 nan 0.000 0.513 234 L N 0.063 121.307 121.223 0.035 0.000 2.209 234 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 234 L C 0.343 177.333 176.870 0.201 0.000 1.094 234 L CA 0.853 55.751 54.840 0.097 0.000 0.790 234 L CB 0.286 42.348 42.059 0.006 0.000 0.932 234 L HN -0.045 nan 8.230 nan 0.000 0.447 235 T N 1.943 116.629 114.554 0.219 0.000 2.934 235 T HA 0.320 4.669 4.350 -0.002 0.000 0.328 235 T C -2.472 172.258 174.700 0.050 0.000 1.068 235 T CA -1.138 61.026 62.100 0.108 0.000 1.018 235 T CB 1.842 70.734 68.868 0.040 0.000 1.009 235 T HN -0.079 nan 8.240 nan 0.000 0.471 236 P HA 0.334 nan 4.420 nan 0.000 0.274 236 P C 0.227 177.361 177.300 -0.276 0.000 1.246 236 P CA -0.474 62.255 63.100 -0.619 0.000 0.795 236 P CB 1.332 32.437 31.700 -0.993 0.000 1.006 237 K N 0.438 120.700 120.400 -0.229 0.000 2.350 237 K HA 0.339 4.658 4.320 -0.002 0.000 0.196 237 K C 0.733 177.237 176.600 -0.159 0.000 1.084 237 K CA 0.474 56.685 56.287 -0.126 0.000 0.967 237 K CB 0.341 32.817 32.500 -0.040 0.000 0.950 237 K HN 0.477 nan 8.250 nan 0.000 0.512 238 I N -0.085 120.354 120.570 -0.217 0.000 2.686 238 I HA 0.457 4.626 4.170 -0.002 0.000 0.295 238 I C -0.341 175.497 176.117 -0.464 0.000 1.114 238 I CA -1.081 60.028 61.300 -0.320 0.000 1.038 238 I CB 2.509 40.362 38.000 -0.246 0.000 1.238 238 I HN -0.052 nan 8.210 nan 0.000 0.420 239 G N 4.036 112.444 108.800 -0.655 0.000 2.659 239 G HA2 0.803 4.762 3.960 -0.002 0.000 0.296 239 G HA3 0.803 4.762 3.960 -0.002 0.000 0.296 239 G C -1.739 172.588 174.900 -0.954 0.000 1.369 239 G CA -0.416 44.299 45.100 -0.641 0.000 0.937 239 G HN 0.310 nan 8.290 nan 0.000 0.485 240 F N 1.485 121.237 119.950 -0.331 0.000 2.539 240 F HA 0.498 5.024 4.527 -0.001 0.000 0.318 240 F C -2.072 173.507 175.800 -0.369 0.000 1.135 240 F CA -2.056 55.756 58.000 -0.313 0.000 0.915 240 F CB 2.990 41.784 39.000 -0.344 0.000 1.176 240 F HN 0.204 nan 8.300 nan 0.000 0.440 241 P HA 0.030 nan 4.420 nan 0.000 0.274 241 P C 0.340 177.468 177.300 -0.287 0.000 1.237 241 P CA -0.233 62.733 63.100 -0.223 0.000 0.793 241 P CB 0.988 32.659 31.700 -0.049 0.000 0.977 242 W N 0.702 121.749 121.300 -0.421 0.000 2.364 242 W HA -0.172 4.486 4.660 -0.004 0.000 0.281 242 W C 2.476 178.843 176.519 -0.254 0.000 1.219 242 W CA 1.385 58.456 57.345 -0.458 0.000 1.220 242 W CB -0.870 27.987 29.460 -1.005 0.000 1.127 242 W HN 0.353 nan 8.180 nan 0.000 0.556 243 S N -0.224 115.446 115.700 -0.050 0.000 2.507 243 S HA -0.149 4.320 4.470 -0.002 0.000 0.235 243 S C 1.202 175.890 174.600 0.147 0.000 0.988 243 S CA 1.149 59.445 58.200 0.159 0.000 0.944 243 S CB -0.332 63.013 63.200 0.241 0.000 0.762 243 S HN 0.421 nan 8.310 nan 0.000 0.526 244 E N 0.199 120.467 120.200 0.113 0.000 2.474 244 E HA 0.213 4.561 4.350 -0.002 0.000 0.195 244 E C -0.388 176.261 176.600 0.082 0.000 1.039 244 E CA -0.110 56.348 56.400 0.097 0.000 0.881 244 E CB 0.284 30.046 29.700 0.103 0.000 0.970 244 E HN 0.476 nan 8.360 nan 0.000 0.486 245 I N 0.744 121.394 120.570 0.133 0.000 2.392 245 I HA 0.230 4.399 4.170 -0.002 0.000 0.295 245 I C 1.069 177.224 176.117 0.064 0.000 0.985 245 I CA 0.065 61.426 61.300 0.102 0.000 1.221 245 I CB 1.555 39.680 38.000 0.208 0.000 1.366 245 I HN -0.022 nan 8.210 nan 0.000 0.467 246 R N 3.804 124.308 120.500 0.006 0.000 2.194 246 R HA 0.207 4.545 4.340 -0.002 0.000 0.194 246 R C 0.314 176.572 176.300 -0.070 0.000 0.985 246 R CA 0.311 56.398 56.100 -0.021 0.000 1.104 246 R CB 0.666 30.962 30.300 -0.007 0.000 1.092 246 R HN 0.762 nan 8.270 nan 0.000 0.555 247 N N 0.274 118.934 118.700 -0.066 0.000 2.308 247 N HA 0.300 5.038 4.740 -0.002 0.000 0.283 247 N C -1.639 173.822 175.510 -0.082 0.000 1.105 247 N CA -0.420 52.577 53.050 -0.088 0.000 0.840 247 N CB 2.007 40.442 38.487 -0.086 0.000 1.633 247 N HN 0.029 nan 8.380 nan 0.000 0.476 248 I N 1.448 121.957 120.570 -0.102 0.000 2.619 248 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 248 I C -0.453 175.511 176.117 -0.254 0.000 1.100 248 I CA -0.589 60.633 61.300 -0.129 0.000 1.043 248 I CB 2.080 40.113 38.000 0.054 0.000 1.239 248 I HN 0.669 nan 8.210 nan 0.000 0.420 249 S N 4.633 120.036 115.700 -0.494 0.000 2.588 249 S HA 0.803 5.272 4.470 -0.002 0.000 0.269 249 S C -1.100 173.038 174.600 -0.770 0.000 1.157 249 S CA -0.823 57.074 58.200 -0.505 0.000 0.824 249 S CB 2.326 65.310 63.200 -0.360 0.000 1.126 249 S HN 0.603 nan 8.310 nan 0.000 0.464 250 F N -0.338 119.229 119.950 -0.638 0.000 2.613 250 F HA 0.828 5.354 4.527 -0.001 0.000 0.314 250 F C -0.984 174.660 175.800 -0.261 0.000 1.075 250 F CA -0.896 56.790 58.000 -0.523 0.000 0.945 250 F CB 1.631 40.420 39.000 -0.352 0.000 1.310 250 F HN 0.799 nan 8.300 nan 0.000 0.467 251 N N 2.332 120.961 118.700 -0.119 0.000 2.533 251 N HA 0.290 5.029 4.740 -0.002 0.000 0.289 251 N C -0.885 174.688 175.510 0.105 0.000 1.103 251 N CA -0.272 52.702 53.050 -0.126 0.000 0.877 251 N CB 0.904 39.301 38.487 -0.150 0.000 1.419 251 N HN 0.979 nan 8.380 nan 0.000 0.517 252 D N 1.262 121.785 120.400 0.206 0.000 3.996 252 D HA -0.292 4.347 4.640 -0.002 0.000 0.140 252 D C 0.435 176.886 176.300 0.252 0.000 0.829 252 D CA 1.725 55.856 54.000 0.218 0.000 1.111 252 D CB -0.131 40.744 40.800 0.126 0.000 0.516 252 D HN 0.622 nan 8.370 nan 0.000 0.517 253 R N 0.165 120.782 120.500 0.195 0.000 2.317 253 R HA 0.140 4.478 4.340 -0.002 0.000 0.208 253 R C 0.346 176.753 176.300 0.180 0.000 0.914 253 R CA 0.130 56.351 56.100 0.201 0.000 1.060 253 R CB 0.139 30.576 30.300 0.228 0.000 1.015 253 R HN 0.134 nan 8.270 nan 0.000 0.498 254 K N 0.946 121.401 120.400 0.092 0.000 2.240 254 K HA 0.165 4.484 4.320 -0.002 0.000 0.271 254 K C -1.422 175.035 176.600 -0.239 0.000 1.018 254 K CA -0.331 55.837 56.287 -0.198 0.000 0.874 254 K CB 0.639 33.048 32.500 -0.152 0.000 1.098 254 K HN -0.198 nan 8.250 nan 0.000 0.458 255 F N 5.378 124.900 119.950 -0.713 0.000 2.469 255 F HA 0.488 5.014 4.527 -0.001 0.000 0.332 255 F C -0.544 174.757 175.800 -0.833 0.000 1.103 255 F CA -0.713 56.805 58.000 -0.803 0.000 0.979 255 F CB 1.000 39.130 39.000 -1.450 0.000 1.137 255 F HN 0.344 nan 8.300 nan 0.000 0.463 256 I N 7.225 127.410 120.570 -0.641 0.000 2.439 256 I HA 0.372 4.541 4.170 -0.002 0.000 0.285 256 I C -0.983 174.957 176.117 -0.295 0.000 1.021 256 I CA -0.526 60.525 61.300 -0.415 0.000 1.091 256 I CB 1.830 39.638 38.000 -0.321 0.000 1.242 256 I HN 0.391 nan 8.210 nan 0.000 0.439 257 I N 6.478 126.956 120.570 -0.152 0.000 2.355 257 I HA 0.325 4.494 4.170 -0.002 0.000 0.288 257 I C -0.214 175.894 176.117 -0.016 0.000 0.999 257 I CA -0.713 60.584 61.300 -0.006 0.000 1.163 257 I CB 1.342 39.461 38.000 0.198 0.000 1.316 257 I HN 0.417 nan 8.210 nan 0.000 0.454 258 K N 8.003 128.380 120.400 -0.037 0.000 2.234 258 K HA 0.414 4.732 4.320 -0.002 0.000 0.277 258 K C -2.461 174.123 176.600 -0.025 0.000 1.038 258 K CA -1.610 54.656 56.287 -0.035 0.000 0.888 258 K CB 1.269 33.740 32.500 -0.048 0.000 1.091 258 K HN 0.252 nan 8.250 nan 0.000 0.467 259 P HA 0.070 nan 4.420 nan 0.000 0.274 259 P C 0.658 177.963 177.300 0.007 0.000 1.237 259 P CA -0.458 62.632 63.100 -0.016 0.000 0.793 259 P CB 0.815 32.508 31.700 -0.011 0.000 0.977 260 I N -0.247 120.339 120.570 0.027 0.000 2.315 260 I HA -0.109 4.060 4.170 -0.002 0.000 0.248 260 I C 0.995 177.130 176.117 0.031 0.000 1.117 260 I CA 1.391 62.712 61.300 0.036 0.000 1.404 260 I CB -1.033 37.002 38.000 0.059 0.000 1.071 260 I HN 0.402 nan 8.210 nan 0.000 0.419 261 D N 2.074 122.494 120.400 0.034 0.000 2.356 261 D HA -0.055 4.583 4.640 -0.002 0.000 0.272 261 D C 1.214 177.528 176.300 0.024 0.000 1.337 261 D CA 0.331 54.350 54.000 0.032 0.000 0.970 261 D CB 0.695 41.518 40.800 0.039 0.000 1.092 261 D HN 0.150 nan 8.370 nan 0.000 0.516 262 K N 2.698 123.110 120.400 0.020 0.000 2.211 262 K HA -0.183 4.135 4.320 -0.002 0.000 0.204 262 K C 1.689 178.299 176.600 0.017 0.000 1.047 262 K CA 0.907 57.203 56.287 0.014 0.000 0.935 262 K CB 0.226 32.732 32.500 0.012 0.000 0.728 262 K HN 0.239 nan 8.250 nan 0.000 0.452 263 K N 0.621 121.034 120.400 0.021 0.000 2.366 263 K HA 0.044 4.362 4.320 -0.002 0.000 0.198 263 K C 0.218 176.836 176.600 0.030 0.000 1.044 263 K CA 0.180 56.481 56.287 0.024 0.000 0.973 263 K CB 0.235 32.749 32.500 0.024 0.000 0.767 263 K HN 0.112 nan 8.250 nan 0.000 0.475 264 A N 2.246 125.086 122.820 0.034 0.000 2.322 264 A HA 0.355 4.673 4.320 -0.002 0.000 0.269 264 A C -2.335 175.275 177.584 0.043 0.000 1.094 264 A CA -1.440 50.623 52.037 0.044 0.000 0.807 264 A CB 0.072 19.102 19.000 0.050 0.000 1.047 264 A HN 0.135 nan 8.150 nan 0.000 0.487 265 P HA 0.245 nan 4.420 nan 0.000 0.276 265 P C -0.953 176.384 177.300 0.063 0.000 1.261 265 P CA -0.424 62.713 63.100 0.062 0.000 0.800 265 P CB 0.467 32.219 31.700 0.087 0.000 1.066 266 D N -0.087 120.346 120.400 0.055 0.000 2.362 266 D HA 0.159 4.797 4.640 -0.002 0.000 0.242 266 D C -0.467 175.905 176.300 0.121 0.000 1.132 266 D CA 0.255 54.282 54.000 0.045 0.000 0.907 266 D CB -0.032 40.766 40.800 -0.004 0.000 1.195 266 D HN 0.206 nan 8.370 nan 0.000 0.429 267 F N 2.387 122.278 119.950 -0.097 0.000 2.371 267 F HA 0.382 4.907 4.527 -0.002 0.000 0.363 267 F C -1.040 174.734 175.800 -0.043 0.000 1.122 267 F CA -0.811 57.125 58.000 -0.107 0.000 1.129 267 F CB 0.439 39.228 39.000 -0.351 0.000 1.173 267 F HN -0.049 nan 8.300 nan 0.000 0.489 268 V N 8.409 128.225 119.914 -0.164 0.000 2.588 268 V HA 0.597 4.715 4.120 -0.002 0.000 0.304 268 V C -0.628 175.378 176.094 -0.146 0.000 1.042 268 V CA -0.660 61.465 62.300 -0.291 0.000 0.877 268 V CB 1.461 33.199 31.823 -0.141 0.000 0.996 268 V HN 0.667 nan 8.190 nan 0.000 0.425 269 F N 2.440 122.135 119.950 -0.425 0.000 2.715 269 F HA 0.898 5.424 4.527 -0.000 0.000 0.318 269 F C -1.849 173.662 175.800 -0.481 0.000 1.141 269 F CA -1.724 56.146 58.000 -0.217 0.000 0.950 269 F CB 1.477 40.443 39.000 -0.057 0.000 1.374 269 F HN 0.251 nan 8.300 nan 0.000 0.477 270 F N 1.230 121.395 119.950 0.358 0.000 2.540 270 F HA 0.828 5.352 4.527 -0.005 0.000 0.317 270 F C 0.050 176.009 175.800 0.264 0.000 1.104 270 F CA -1.045 57.080 58.000 0.208 0.000 0.913 270 F CB 2.019 41.094 39.000 0.125 0.000 1.170 270 F HN 0.881 nan 8.300 nan 0.000 0.450 271 A N 3.439 126.459 122.820 0.333 0.000 2.355 271 A HA 0.714 5.033 4.320 -0.002 0.000 0.324 271 A C -2.051 175.635 177.584 0.170 0.000 1.117 271 A CA -1.699 50.475 52.037 0.228 0.000 0.785 271 A CB 1.190 20.282 19.000 0.153 0.000 1.254 271 A HN 0.522 nan 8.150 nan 0.000 0.453 272 P HA -0.018 nan 4.420 nan 0.000 0.234 272 P C -0.258 177.090 177.300 0.079 0.000 1.167 272 P CA 0.846 64.001 63.100 0.091 0.000 0.763 272 P CB 0.062 31.801 31.700 0.064 0.000 0.835 273 R N -2.103 118.442 120.500 0.075 0.000 2.594 273 R HA 0.315 4.653 4.340 -0.002 0.000 0.265 273 R C 0.219 176.537 176.300 0.031 0.000 1.070 273 R CA -0.710 55.424 56.100 0.057 0.000 0.909 273 R CB 0.610 30.941 30.300 0.051 0.000 1.243 273 R HN -0.359 nan 8.270 nan 0.000 0.455 274 V N 2.257 122.195 119.914 0.040 0.000 2.490 274 V HA -0.265 3.853 4.120 -0.002 0.000 0.250 274 V C 2.634 178.687 176.094 -0.069 0.000 1.061 274 V CA 2.328 64.638 62.300 0.016 0.000 1.064 274 V CB -0.934 30.962 31.823 0.121 0.000 0.670 274 V HN 0.776 nan 8.190 nan 0.000 0.461 275 R N 0.372 120.866 120.500 -0.010 0.000 2.096 275 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 275 R C 2.045 178.323 176.300 -0.037 0.000 1.127 275 R CA 1.749 57.844 56.100 -0.008 0.000 0.968 275 R CB -0.999 29.317 30.300 0.027 0.000 0.861 275 R HN 0.375 nan 8.270 nan 0.000 0.440 276 V N 2.258 122.155 119.914 -0.028 0.000 2.427 276 V HA -0.183 3.935 4.120 -0.002 0.000 0.248 276 V C 1.791 177.767 176.094 -0.198 0.000 1.051 276 V CA 1.774 64.060 62.300 -0.022 0.000 1.048 276 V CB -0.708 31.157 31.823 0.071 0.000 0.666 276 V HN 0.381 nan 8.190 nan 0.000 0.456 277 N N 0.470 119.002 118.700 -0.280 0.000 2.166 277 N HA -0.147 4.591 4.740 -0.002 0.000 0.186 277 N C 1.813 176.973 175.510 -0.583 0.000 1.019 277 N CA 1.273 54.041 53.050 -0.470 0.000 0.856 277 N CB -0.213 37.869 38.487 -0.675 0.000 0.993 277 N HN 0.520 nan 8.380 nan 0.000 0.426 278 K N 0.424 120.513 120.400 -0.519 0.000 2.097 278 K HA -0.006 4.312 4.320 -0.002 0.000 0.205 278 K C 2.114 178.690 176.600 -0.040 0.000 1.050 278 K CA 0.907 57.067 56.287 -0.211 0.000 0.938 278 K CB 0.012 32.494 32.500 -0.030 0.000 0.718 278 K HN 0.145 nan 8.250 nan 0.000 0.442 279 R N 0.704 121.176 120.500 -0.045 0.000 2.066 279 R HA -0.028 4.311 4.340 -0.002 0.000 0.232 279 R C 2.329 178.602 176.300 -0.045 0.000 1.131 279 R CA 1.242 57.369 56.100 0.046 0.000 0.955 279 R CB -0.422 29.967 30.300 0.148 0.000 0.851 279 R HN 0.123 nan 8.270 nan 0.000 0.432 280 I N 0.725 121.095 120.570 -0.332 0.000 2.118 280 I HA -0.322 3.847 4.170 -0.002 0.000 0.241 280 I C 2.328 178.418 176.117 -0.045 0.000 1.070 280 I CA 1.086 62.096 61.300 -0.483 0.000 1.327 280 I CB -0.311 37.199 38.000 -0.818 0.000 1.034 280 I HN 0.142 nan 8.210 nan 0.000 0.405 281 L N 1.118 122.420 121.223 0.132 0.000 2.012 281 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 281 L C 2.591 179.578 176.870 0.195 0.000 1.073 281 L CA 2.262 57.290 54.840 0.313 0.000 0.748 281 L CB -0.858 41.406 42.059 0.343 0.000 0.891 281 L HN 0.219 nan 8.230 nan 0.000 0.431 282 A N -0.630 122.279 122.820 0.149 0.000 1.908 282 A HA -0.211 4.107 4.320 -0.002 0.000 0.218 282 A C 2.280 179.978 177.584 0.190 0.000 1.181 282 A CA 2.210 54.334 52.037 0.145 0.000 0.627 282 A CB -0.978 18.095 19.000 0.122 0.000 0.818 282 A HN 0.525 nan 8.150 nan 0.000 0.445 283 L N -1.083 120.252 121.223 0.187 0.000 2.093 283 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 283 L C 2.703 179.744 176.870 0.286 0.000 1.085 283 L CA 1.083 56.094 54.840 0.286 0.000 0.755 283 L CB -0.589 41.619 42.059 0.249 0.000 0.904 283 L HN 0.497 nan 8.230 nan 0.000 0.435 284 C N -0.356 119.079 119.300 0.225 0.000 2.453 284 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 284 C C 2.905 177.799 174.990 -0.159 0.000 1.262 284 C CA 0.716 59.833 59.018 0.166 0.000 1.718 284 C CB -0.610 27.350 27.740 0.367 0.000 2.031 284 C HN 0.481 nan 8.230 nan 0.000 0.480 285 M N 0.846 120.429 119.600 -0.028 0.000 2.117 285 M HA -0.033 4.446 4.480 -0.002 0.000 0.262 285 M C 2.416 178.613 176.300 -0.170 0.000 1.065 285 M CA 2.133 57.376 55.300 -0.094 0.000 1.114 285 M CB -1.098 31.494 32.600 -0.012 0.000 1.361 285 M HN 0.582 nan 8.290 nan 0.000 0.408 286 G N 0.605 109.319 108.800 -0.143 0.000 2.394 286 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.215 286 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.215 286 G C 1.430 175.918 174.900 -0.688 0.000 1.165 286 G CA 0.509 45.314 45.100 -0.492 0.000 0.784 286 G HN 0.374 nan 8.290 nan 0.000 0.535 287 N N 0.003 118.466 118.700 -0.396 0.000 2.188 287 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 287 N C 1.897 176.952 175.510 -0.758 0.000 1.018 287 N CA 0.888 53.723 53.050 -0.358 0.000 0.858 287 N CB -0.446 38.063 38.487 0.036 0.000 0.989 287 N HN 0.403 nan 8.380 nan 0.000 0.426 288 H N 1.472 119.798 119.070 -1.241 0.000 2.321 288 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 288 H C 1.834 176.918 175.328 -0.407 0.000 1.087 288 H CA 1.544 56.966 56.048 -1.043 0.000 1.319 288 H CB 0.190 29.455 29.762 -0.828 0.000 1.379 288 H HN 0.348 nan 8.280 nan 0.000 0.501 289 E N 0.395 120.448 120.200 -0.244 0.000 2.058 289 E HA -0.148 4.200 4.350 -0.002 0.000 0.194 289 E C 2.638 179.090 176.600 -0.247 0.000 0.997 289 E CA 1.220 57.508 56.400 -0.188 0.000 0.801 289 E CB -0.046 29.547 29.700 -0.178 0.000 0.746 289 E HN 0.476 nan 8.360 nan 0.000 0.450 290 L N -0.056 120.985 121.223 -0.303 0.000 2.093 290 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 290 L C 2.524 179.303 176.870 -0.150 0.000 1.085 290 L CA 1.123 55.805 54.840 -0.263 0.000 0.755 290 L CB -0.592 41.316 42.059 -0.252 0.000 0.904 290 L HN 0.304 nan 8.230 nan 0.000 0.435 291 Y N 0.406 120.556 120.300 -0.249 0.000 2.165 291 Y HA -0.319 4.230 4.550 -0.002 0.000 0.286 291 Y C 2.652 178.446 175.900 -0.178 0.000 1.155 291 Y CA 1.662 59.672 58.100 -0.150 0.000 1.164 291 Y CB 0.037 38.422 38.460 -0.124 0.000 0.978 291 Y HN 0.057 nan 8.280 nan 0.000 0.513 292 M N 0.178 119.722 119.600 -0.094 0.000 2.254 292 M HA -0.128 4.350 4.480 -0.002 0.000 0.265 292 M C 2.052 178.249 176.300 -0.172 0.000 1.066 292 M CA 1.461 56.681 55.300 -0.132 0.000 1.123 292 M CB -0.989 31.540 32.600 -0.118 0.000 1.388 292 M HN 0.321 nan 8.290 nan 0.000 0.425 293 R N -0.332 120.048 120.500 -0.201 0.000 2.096 293 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 293 R C 2.200 178.367 176.300 -0.221 0.000 1.127 293 R CA 1.164 57.128 56.100 -0.228 0.000 0.968 293 R CB -0.287 29.820 30.300 -0.323 0.000 0.861 293 R HN 0.383 nan 8.270 nan 0.000 0.440 294 R N 0.078 120.439 120.500 -0.232 0.000 2.189 294 R HA 0.029 4.368 4.340 -0.002 0.000 0.218 294 R C 1.925 178.089 176.300 -0.225 0.000 1.074 294 R CA 0.670 56.642 56.100 -0.213 0.000 0.991 294 R CB 0.085 30.263 30.300 -0.204 0.000 0.883 294 R HN 0.045 nan 8.270 nan 0.000 0.457 295 R N 0.855 121.197 120.500 -0.264 0.000 2.299 295 R HA 0.090 4.429 4.340 -0.002 0.000 0.197 295 R C 0.191 176.410 176.300 -0.135 0.000 0.971 295 R CA 0.618 56.588 56.100 -0.217 0.000 1.030 295 R CB 0.102 30.266 30.300 -0.227 0.000 0.932 295 R HN 0.180 nan 8.270 nan 0.000 0.477 296 K N 0.883 121.205 120.400 -0.129 0.000 2.185 296 K HA 0.390 4.709 4.320 -0.002 0.000 0.240 296 K C -2.412 174.133 176.600 -0.092 0.000 0.983 296 K CA -1.981 54.248 56.287 -0.097 0.000 0.873 296 K CB 0.749 33.193 32.500 -0.094 0.000 1.118 296 K HN -0.213 nan 8.250 nan 0.000 0.441 297 P HA -0.019 nan 4.420 nan 0.000 0.268 297 P C -0.998 176.260 177.300 -0.070 0.000 1.208 297 P CA -0.100 62.964 63.100 -0.061 0.000 0.777 297 P CB 0.305 31.979 31.700 -0.044 0.000 0.875 298 D N 0.348 120.711 120.400 -0.061 0.000 2.525 298 D HA 0.032 4.671 4.640 -0.002 0.000 0.235 298 D C 0.666 176.935 176.300 -0.052 0.000 1.137 298 D CA 0.589 54.551 54.000 -0.064 0.000 0.868 298 D CB 0.111 40.888 40.800 -0.037 0.000 1.180 298 D HN 0.371 nan 8.370 nan 0.000 0.465 299 T N -0.684 113.833 114.554 -0.062 0.000 2.766 299 T HA 0.198 4.546 4.350 -0.002 0.000 0.295 299 T C 1.967 176.670 174.700 0.004 0.000 1.024 299 T CA -0.707 61.377 62.100 -0.027 0.000 1.018 299 T CB 0.539 69.399 68.868 -0.014 0.000 1.002 299 T HN 0.295 nan 8.240 nan 0.000 0.532 300 I N 0.565 121.151 120.570 0.027 0.000 2.151 300 I HA -0.208 3.960 4.170 -0.002 0.000 0.243 300 I C 2.210 178.367 176.117 0.067 0.000 1.080 300 I CA 1.664 62.990 61.300 0.042 0.000 1.339 300 I CB -0.444 37.585 38.000 0.047 0.000 1.039 300 I HN 0.646 nan 8.210 nan 0.000 0.409 301 D N 0.247 120.710 120.400 0.105 0.000 2.117 301 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 301 D C 2.371 178.719 176.300 0.078 0.000 0.982 301 D CA 1.070 55.153 54.000 0.138 0.000 0.828 301 D CB -0.309 40.659 40.800 0.279 0.000 0.967 301 D HN 0.135 nan 8.370 nan 0.000 0.464 302 V N 0.953 120.883 119.914 0.027 0.000 2.358 302 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 302 V C 2.500 178.623 176.094 0.047 0.000 1.047 302 V CA 1.354 63.673 62.300 0.032 0.000 1.035 302 V CB -0.430 31.368 31.823 -0.041 0.000 0.658 302 V HN 0.204 nan 8.190 nan 0.000 0.452 303 Q N 0.056 119.874 119.800 0.031 0.000 2.084 303 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 303 Q C 2.307 178.333 176.000 0.042 0.000 0.978 303 Q CA 2.142 57.964 55.803 0.031 0.000 0.844 303 Q CB -0.220 28.530 28.738 0.020 0.000 0.898 303 Q HN 0.756 nan 8.270 nan 0.000 0.426 304 Q N -0.451 119.380 119.800 0.051 0.000 2.084 304 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 304 Q C 2.237 178.274 176.000 0.062 0.000 0.978 304 Q CA 1.415 57.251 55.803 0.056 0.000 0.844 304 Q CB -0.033 28.744 28.738 0.065 0.000 0.898 304 Q HN 0.424 nan 8.270 nan 0.000 0.426 305 M N 0.079 119.724 119.600 0.076 0.000 2.108 305 M HA -0.228 4.250 4.480 -0.002 0.000 0.261 305 M C 2.119 178.463 176.300 0.073 0.000 1.066 305 M CA 1.725 57.075 55.300 0.082 0.000 1.107 305 M CB -0.144 32.522 32.600 0.110 0.000 1.356 305 M HN 0.089 nan 8.290 nan 0.000 0.406 306 K N -0.022 120.420 120.400 0.070 0.000 2.057 306 K HA -0.055 4.264 4.320 -0.002 0.000 0.206 306 K C 2.111 178.739 176.600 0.047 0.000 1.050 306 K CA 1.329 57.653 56.287 0.061 0.000 0.935 306 K CB -0.199 32.334 32.500 0.055 0.000 0.715 306 K HN 0.289 nan 8.250 nan 0.000 0.439 307 A N 1.376 124.221 122.820 0.042 0.000 1.898 307 A HA -0.244 4.074 4.320 -0.002 0.000 0.216 307 A C 2.142 179.747 177.584 0.035 0.000 1.181 307 A CA 1.551 53.609 52.037 0.035 0.000 0.620 307 A CB -0.540 18.479 19.000 0.031 0.000 0.819 307 A HN 0.380 nan 8.150 nan 0.000 0.442 308 Q N -0.410 119.414 119.800 0.039 0.000 2.050 308 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 308 Q C 2.173 178.195 176.000 0.037 0.000 0.980 308 Q CA 1.701 57.526 55.803 0.038 0.000 0.840 308 Q CB -0.409 28.355 28.738 0.042 0.000 0.898 308 Q HN 0.556 nan 8.270 nan 0.000 0.424 309 A N 1.431 124.277 122.820 0.043 0.000 1.873 309 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 309 A C 2.173 179.778 177.584 0.035 0.000 1.193 309 A CA 1.843 53.906 52.037 0.043 0.000 0.629 309 A CB -0.840 18.192 19.000 0.053 0.000 0.826 309 A HN 0.474 nan 8.150 nan 0.000 0.447 310 R N -0.805 119.715 120.500 0.034 0.000 2.127 310 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 310 R C 1.919 178.234 176.300 0.025 0.000 1.134 310 R CA 1.573 57.690 56.100 0.029 0.000 0.975 310 R CB -0.114 30.202 30.300 0.027 0.000 0.865 310 R HN 0.555 nan 8.270 nan 0.000 0.447 311 E N 0.256 120.471 120.200 0.025 0.000 2.076 311 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 311 E C 1.767 178.380 176.600 0.021 0.000 0.979 311 E CA 0.985 57.398 56.400 0.022 0.000 0.807 311 E CB 0.023 29.736 29.700 0.022 0.000 0.761 311 E HN 0.481 nan 8.360 nan 0.000 0.454 312 E N 0.972 121.186 120.200 0.023 0.000 2.204 312 E HA -0.162 4.186 4.350 -0.002 0.000 0.194 312 E C 2.025 178.637 176.600 0.021 0.000 0.989 312 E CA 0.735 57.148 56.400 0.022 0.000 0.824 312 E CB -0.010 29.705 29.700 0.024 0.000 0.756 312 E HN 0.067 nan 8.360 nan 0.000 0.477 313 K N 0.983 121.396 120.400 0.022 0.000 2.097 313 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 313 K C 1.968 178.580 176.600 0.019 0.000 1.049 313 K CA 0.924 57.223 56.287 0.021 0.000 0.933 313 K CB 0.048 32.561 32.500 0.022 0.000 0.717 313 K HN 0.082 nan 8.250 nan 0.000 0.442 314 L N 0.071 121.305 121.223 0.019 0.000 2.072 314 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 314 L C 2.601 179.481 176.870 0.016 0.000 1.079 314 L CA 0.936 55.787 54.840 0.018 0.000 0.752 314 L CB -0.515 41.555 42.059 0.017 0.000 0.906 314 L HN 0.242 nan 8.230 nan 0.000 0.436 315 A N 0.411 123.241 122.820 0.016 0.000 1.908 315 A HA -0.274 4.044 4.320 -0.002 0.000 0.218 315 A C 2.405 179.998 177.584 0.014 0.000 1.181 315 A CA 2.135 54.180 52.037 0.014 0.000 0.627 315 A CB -0.466 18.543 19.000 0.014 0.000 0.818 315 A HN 0.342 nan 8.150 nan 0.000 0.445 316 K N -0.618 119.791 120.400 0.014 0.000 2.057 316 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 316 K C 2.224 178.833 176.600 0.016 0.000 1.050 316 K CA 1.587 57.883 56.287 0.014 0.000 0.935 316 K CB -0.203 32.305 32.500 0.014 0.000 0.715 316 K HN 0.629 nan 8.250 nan 0.000 0.439 317 Q N -0.287 119.524 119.800 0.018 0.000 2.119 317 Q HA -0.097 4.241 4.340 -0.002 0.000 0.201 317 Q C 2.101 178.112 176.000 0.018 0.000 0.972 317 Q CA 1.326 57.141 55.803 0.020 0.000 0.847 317 Q CB -0.081 28.669 28.738 0.021 0.000 0.903 317 Q HN 0.418 nan 8.270 nan 0.000 0.433 318 A N 0.898 123.728 122.820 0.016 0.000 1.902 318 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 318 A C 1.968 179.559 177.584 0.013 0.000 1.181 318 A CA 1.613 53.659 52.037 0.014 0.000 0.623 318 A CB -0.538 18.470 19.000 0.013 0.000 0.818 318 A HN 0.380 nan 8.150 nan 0.000 0.443 319 Q N -0.706 119.101 119.800 0.012 0.000 2.119 319 Q HA -0.115 4.223 4.340 -0.002 0.000 0.201 319 Q C 2.209 178.217 176.000 0.013 0.000 0.972 319 Q CA 1.044 56.853 55.803 0.011 0.000 0.847 319 Q CB -0.064 28.679 28.738 0.009 0.000 0.903 319 Q HN 0.621 nan 8.270 nan 0.000 0.433 320 R N 0.114 120.623 120.500 0.016 0.000 2.148 320 R HA -0.083 4.255 4.340 -0.002 0.000 0.223 320 R C 1.624 177.936 176.300 0.020 0.000 1.088 320 R CA 1.060 57.172 56.100 0.019 0.000 0.985 320 R CB 0.054 30.368 30.300 0.024 0.000 0.880 320 R HN 0.389 nan 8.270 nan 0.000 0.451 321 E N 0.500 120.711 120.200 0.018 0.000 2.418 321 E HA -0.097 4.251 4.350 -0.002 0.000 0.197 321 E C 1.119 177.727 176.600 0.013 0.000 1.026 321 E CA 0.657 57.067 56.400 0.016 0.000 0.862 321 E CB 0.253 29.962 29.700 0.016 0.000 0.799 321 E HN 0.295 nan 8.360 nan 0.000 0.518 322 K N 0.259 120.666 120.400 0.012 0.000 2.393 322 K HA 0.075 4.393 4.320 -0.002 0.000 0.193 322 K C 0.287 176.893 176.600 0.010 0.000 1.026 322 K CA -0.195 56.098 56.287 0.010 0.000 1.064 322 K CB 0.371 32.876 32.500 0.008 0.000 0.833 322 K HN -0.013 nan 8.250 nan 0.000 0.521 323 L N 2.419 123.650 121.223 0.013 0.000 2.477 323 L HA -0.049 4.289 4.340 -0.002 0.000 0.272 323 L C 1.159 178.037 176.870 0.013 0.000 1.157 323 L CA 0.388 55.236 54.840 0.014 0.000 0.889 323 L CB 0.757 42.828 42.059 0.020 0.000 1.158 323 L HN 0.060 nan 8.230 nan 0.000 0.473 324 Q N 4.432 124.239 119.800 0.011 0.000 2.165 324 Q HA 0.200 4.539 4.340 -0.002 0.000 0.197 324 Q C -0.182 175.823 176.000 0.009 0.000 0.952 324 Q CA 1.047 56.855 55.803 0.008 0.000 0.848 324 Q CB 0.113 28.854 28.738 0.005 0.000 0.931 324 Q HN 0.551 nan 8.270 nan 0.000 0.470 325 L N 1.449 122.680 121.223 0.014 0.000 2.346 325 L HA 0.337 4.676 4.340 -0.002 0.000 0.274 325 L C -0.034 176.854 176.870 0.030 0.000 1.007 325 L CA -0.961 53.889 54.840 0.018 0.000 0.818 325 L CB 1.933 44.002 42.059 0.017 0.000 1.284 325 L HN -0.037 nan 8.230 nan 0.000 0.424 326 E N 2.495 122.719 120.200 0.040 0.000 2.360 326 E HA 0.258 4.606 4.350 -0.002 0.000 0.269 326 E C -0.840 175.804 176.600 0.074 0.000 1.022 326 E CA 0.075 56.513 56.400 0.064 0.000 0.887 326 E CB 0.678 30.428 29.700 0.084 0.000 0.990 326 E HN 0.294 nan 8.360 nan 0.000 0.426 327 I N 3.828 124.444 120.570 0.076 0.000 2.342 327 I HA 0.311 4.479 4.170 -0.002 0.000 0.291 327 I C 0.550 176.736 176.117 0.115 0.000 1.010 327 I CA -0.766 60.580 61.300 0.076 0.000 1.308 327 I CB 1.263 39.293 38.000 0.050 0.000 1.400 327 I HN 0.591 nan 8.210 nan 0.000 0.488 328 A N 4.774 127.672 122.820 0.129 0.000 2.406 328 A HA 0.459 4.777 4.320 -0.002 0.000 0.243 328 A C 1.431 179.095 177.584 0.134 0.000 1.082 328 A CA 0.384 52.530 52.037 0.180 0.000 0.786 328 A CB 0.363 19.469 19.000 0.176 0.000 1.029 328 A HN 0.948 nan 8.150 nan 0.000 0.495 329 A N 0.748 123.665 122.820 0.162 0.000 1.892 329 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 329 A C 2.206 179.808 177.584 0.030 0.000 1.188 329 A CA 2.115 54.192 52.037 0.066 0.000 0.631 329 A CB -0.572 18.433 19.000 0.009 0.000 0.822 329 A HN 0.945 nan 8.150 nan 0.000 0.447 330 R N -0.513 120.010 120.500 0.038 0.000 2.091 330 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 330 R C 2.225 178.532 176.300 0.012 0.000 1.136 330 R CA 1.810 57.919 56.100 0.015 0.000 0.959 330 R CB -0.296 30.014 30.300 0.016 0.000 0.856 330 R HN 0.701 nan 8.270 nan 0.000 0.437 331 E N -0.064 120.150 120.200 0.025 0.000 2.072 331 E HA -0.192 4.156 4.350 -0.002 0.000 0.191 331 E C 2.100 178.700 176.600 -0.000 0.000 0.985 331 E CA 1.032 57.441 56.400 0.015 0.000 0.801 331 E CB 0.131 29.847 29.700 0.028 0.000 0.750 331 E HN 0.342 nan 8.360 nan 0.000 0.452 332 R N 0.092 120.596 120.500 0.006 0.000 2.083 332 R HA -0.146 4.192 4.340 -0.002 0.000 0.237 332 R C 2.378 178.654 176.300 -0.039 0.000 1.137 332 R CA 1.321 57.413 56.100 -0.013 0.000 0.951 332 R CB -0.324 29.976 30.300 0.000 0.000 0.851 332 R HN 0.103 nan 8.270 nan 0.000 0.434 333 A N 1.261 124.063 122.820 -0.029 0.000 1.902 333 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 333 A C 1.926 179.481 177.584 -0.048 0.000 1.181 333 A CA 1.438 53.453 52.037 -0.037 0.000 0.623 333 A CB -0.338 18.650 19.000 -0.021 0.000 0.818 333 A HN 0.333 nan 8.150 nan 0.000 0.443 334 E N -0.207 119.972 120.200 -0.035 0.000 2.077 334 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 334 E C 2.064 178.627 176.600 -0.060 0.000 0.989 334 E CA 1.287 57.665 56.400 -0.036 0.000 0.800 334 E CB -0.143 29.545 29.700 -0.019 0.000 0.746 334 E HN 0.555 nan 8.360 nan 0.000 0.452 335 K N 0.760 121.121 120.400 -0.065 0.000 2.097 335 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 335 K C 2.144 178.650 176.600 -0.157 0.000 1.049 335 K CA 1.034 57.269 56.287 -0.085 0.000 0.933 335 K CB -0.030 32.432 32.500 -0.063 0.000 0.717 335 K HN -0.148 nan 8.250 nan 0.000 0.442 336 K N 1.656 121.936 120.400 -0.201 0.000 2.026 336 K HA -0.215 4.103 4.320 -0.002 0.000 0.208 336 K C 2.124 178.389 176.600 -0.558 0.000 1.048 336 K CA 1.626 57.672 56.287 -0.402 0.000 0.929 336 K CB -0.297 32.003 32.500 -0.332 0.000 0.713 336 K HN -0.026 nan 8.250 nan 0.000 0.439 337 Q N 0.849 120.492 119.800 -0.262 0.000 2.061 337 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 337 Q C 2.173 178.128 176.000 -0.075 0.000 0.984 337 Q CA 2.261 58.005 55.803 -0.097 0.000 0.846 337 Q CB -0.385 28.347 28.738 -0.010 0.000 0.902 337 Q HN 0.561 nan 8.270 nan 0.000 0.421 338 Q N -0.167 119.578 119.800 -0.092 0.000 2.061 338 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 338 Q C 2.068 178.027 176.000 -0.068 0.000 0.984 338 Q CA 1.829 57.597 55.803 -0.058 0.000 0.846 338 Q CB -0.242 28.463 28.738 -0.054 0.000 0.902 338 Q HN 0.646 nan 8.270 nan 0.000 0.421 339 E N -0.581 119.532 120.200 -0.145 0.000 2.085 339 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 339 E C 1.745 178.326 176.600 -0.032 0.000 0.994 339 E CA 1.473 57.794 56.400 -0.130 0.000 0.801 339 E CB -0.293 29.271 29.700 -0.227 0.000 0.743 339 E HN 0.593 nan 8.360 nan 0.000 0.453 340 Y N 0.500 120.772 120.300 -0.045 0.000 2.181 340 Y HA -0.230 4.318 4.550 -0.002 0.000 0.288 340 Y C 2.730 178.599 175.900 -0.052 0.000 1.146 340 Y CA 1.010 59.073 58.100 -0.061 0.000 1.164 340 Y CB -0.079 38.340 38.460 -0.068 0.000 0.982 340 Y HN 0.148 nan 8.280 nan 0.000 0.515 341 Q N 0.175 120.050 119.800 0.125 0.000 2.084 341 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 341 Q C 1.615 177.635 176.000 0.033 0.000 0.978 341 Q CA 1.616 57.458 55.803 0.065 0.000 0.844 341 Q CB -0.127 28.638 28.738 0.045 0.000 0.898 341 Q HN 0.459 nan 8.270 nan 0.000 0.426 342 D N 0.273 120.687 120.400 0.022 0.000 2.097 342 D HA -0.131 4.508 4.640 -0.002 0.000 0.195 342 D C 1.870 178.173 176.300 0.005 0.000 0.989 342 D CA 1.151 55.155 54.000 0.007 0.000 0.827 342 D CB -0.096 40.702 40.800 -0.004 0.000 0.966 342 D HN 0.175 nan 8.370 nan 0.000 0.456 343 R N -0.145 120.365 120.500 0.017 0.000 2.092 343 R HA -0.058 4.280 4.340 -0.002 0.000 0.231 343 R C 2.215 178.495 176.300 -0.034 0.000 1.119 343 R CA 0.392 56.492 56.100 0.000 0.000 0.970 343 R CB -0.337 29.979 30.300 0.026 0.000 0.864 343 R HN 0.123 nan 8.270 nan 0.000 0.440 344 L N 1.256 122.457 121.223 -0.037 0.000 2.046 344 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 344 L C 2.383 179.215 176.870 -0.064 0.000 1.077 344 L CA 1.727 56.517 54.840 -0.084 0.000 0.747 344 L CB -0.440 41.578 42.059 -0.069 0.000 0.896 344 L HN 0.006 nan 8.230 nan 0.000 0.432 345 R N -0.907 119.577 120.500 -0.026 0.000 2.081 345 R HA -0.227 4.112 4.340 -0.002 0.000 0.235 345 R C 2.401 178.687 176.300 -0.024 0.000 1.131 345 R CA 1.857 57.947 56.100 -0.017 0.000 0.960 345 R CB -0.363 29.935 30.300 -0.003 0.000 0.856 345 R HN 0.632 nan 8.270 nan 0.000 0.436 346 Q N 0.179 119.965 119.800 -0.024 0.000 2.061 346 Q HA -0.219 4.120 4.340 -0.002 0.000 0.204 346 Q C 2.131 178.110 176.000 -0.035 0.000 0.984 346 Q CA 2.003 57.792 55.803 -0.024 0.000 0.846 346 Q CB -0.069 28.658 28.738 -0.020 0.000 0.902 346 Q HN 0.425 nan 8.270 nan 0.000 0.421 347 M N 0.037 119.605 119.600 -0.053 0.000 2.082 347 M HA -0.268 4.211 4.480 -0.002 0.000 0.258 347 M C 2.243 178.503 176.300 -0.066 0.000 1.069 347 M CA 1.947 57.206 55.300 -0.070 0.000 1.102 347 M CB -0.249 32.284 32.600 -0.113 0.000 1.336 347 M HN 0.333 nan 8.290 nan 0.000 0.404 348 Q N -0.276 119.483 119.800 -0.068 0.000 2.084 348 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 348 Q C 1.842 177.824 176.000 -0.029 0.000 0.978 348 Q CA 1.435 57.207 55.803 -0.052 0.000 0.844 348 Q CB -0.112 28.601 28.738 -0.041 0.000 0.898 348 Q HN 0.583 nan 8.270 nan 0.000 0.426 349 E N 0.835 121.021 120.200 -0.023 0.000 2.047 349 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 349 E C 1.923 178.514 176.600 -0.015 0.000 0.987 349 E CA 1.025 57.416 56.400 -0.015 0.000 0.799 349 E CB 0.014 29.707 29.700 -0.012 0.000 0.752 349 E HN 0.367 nan 8.360 nan 0.000 0.449 350 E N 0.439 120.627 120.200 -0.019 0.000 2.077 350 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 350 E C 2.139 178.730 176.600 -0.016 0.000 0.989 350 E CA 0.989 57.379 56.400 -0.016 0.000 0.800 350 E CB -0.065 29.624 29.700 -0.018 0.000 0.746 350 E HN 0.265 nan 8.360 nan 0.000 0.452 351 M N 0.456 120.043 119.600 -0.023 0.000 2.117 351 M HA -0.190 4.288 4.480 -0.002 0.000 0.262 351 M C 2.119 178.412 176.300 -0.012 0.000 1.065 351 M CA 1.479 56.767 55.300 -0.020 0.000 1.114 351 M CB -0.244 32.338 32.600 -0.031 0.000 1.361 351 M HN 0.087 nan 8.290 nan 0.000 0.408 352 E N 0.011 120.204 120.200 -0.011 0.000 2.051 352 E HA -0.190 4.158 4.350 -0.002 0.000 0.192 352 E C 2.111 178.709 176.600 -0.004 0.000 0.991 352 E CA 1.125 57.521 56.400 -0.005 0.000 0.799 352 E CB -0.057 29.641 29.700 -0.003 0.000 0.748 352 E HN 0.467 nan 8.360 nan 0.000 0.449 353 R N 0.220 120.718 120.500 -0.005 0.000 2.096 353 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 353 R C 2.535 178.833 176.300 -0.002 0.000 1.127 353 R CA 1.211 57.309 56.100 -0.003 0.000 0.968 353 R CB -0.178 30.120 30.300 -0.004 0.000 0.861 353 R HN 0.005 nan 8.270 nan 0.000 0.440 354 S N 1.031 116.729 115.700 -0.004 0.000 2.371 354 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 354 S C 1.868 176.468 174.600 -0.001 0.000 1.029 354 S CA 1.000 59.198 58.200 -0.002 0.000 0.978 354 S CB -0.029 63.169 63.200 -0.004 0.000 0.833 354 S HN 0.342 nan 8.310 nan 0.000 0.466 355 Q N 0.943 120.743 119.800 -0.001 0.000 2.096 355 Q HA -0.117 4.221 4.340 -0.002 0.000 0.204 355 Q C 2.467 178.467 176.000 0.002 0.000 0.982 355 Q CA 1.577 57.380 55.803 0.001 0.000 0.850 355 Q CB -0.380 28.359 28.738 0.001 0.000 0.901 355 Q HN 0.590 nan 8.270 nan 0.000 0.422 356 A N 1.423 124.244 122.820 0.001 0.000 1.855 356 A HA -0.215 4.104 4.320 -0.002 0.000 0.215 356 A C 1.794 179.379 177.584 0.002 0.000 1.191 356 A CA 1.619 53.657 52.037 0.002 0.000 0.613 356 A CB -0.617 18.384 19.000 0.001 0.000 0.829 356 A HN 0.288 nan 8.150 nan 0.000 0.442 357 N N -0.205 118.496 118.700 0.001 0.000 2.192 357 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 357 N C 1.509 177.020 175.510 0.002 0.000 1.013 357 N CA 1.449 54.499 53.050 0.001 0.000 0.863 357 N CB -0.574 37.913 38.487 0.001 0.000 0.990 357 N HN 0.433 nan 8.380 nan 0.000 0.430 358 L N 0.720 121.944 121.223 0.002 0.000 2.056 358 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 358 L C 1.904 178.775 176.870 0.003 0.000 1.078 358 L CA 1.320 56.161 54.840 0.002 0.000 0.749 358 L CB -0.415 41.645 42.059 0.003 0.000 0.901 358 L HN 0.118 nan 8.230 nan 0.000 0.433 359 L N -1.005 120.220 121.223 0.003 0.000 2.156 359 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 359 L C 2.423 179.294 176.870 0.003 0.000 1.095 359 L CA 0.929 55.771 54.840 0.003 0.000 0.770 359 L CB -0.512 41.549 42.059 0.003 0.000 0.914 359 L HN 0.338 nan 8.230 nan 0.000 0.439 360 E N 0.350 120.551 120.200 0.002 0.000 2.077 360 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 360 E C 2.298 178.899 176.600 0.002 0.000 0.989 360 E CA 1.238 57.639 56.400 0.002 0.000 0.800 360 E CB -0.100 29.601 29.700 0.002 0.000 0.746 360 E HN 0.500 nan 8.360 nan 0.000 0.452 361 A N 0.980 123.801 122.820 0.002 0.000 1.874 361 A HA -0.186 4.132 4.320 -0.002 0.000 0.214 361 A C 2.045 179.631 177.584 0.002 0.000 1.189 361 A CA 1.027 53.066 52.037 0.002 0.000 0.615 361 A CB -0.358 18.643 19.000 0.002 0.000 0.830 361 A HN 0.125 nan 8.150 nan 0.000 0.443 362 Q N -0.575 119.227 119.800 0.002 0.000 2.096 362 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 362 Q C 1.703 177.704 176.000 0.002 0.000 0.982 362 Q CA 1.602 57.407 55.803 0.002 0.000 0.850 362 Q CB -0.190 28.550 28.738 0.003 0.000 0.901 362 Q HN 0.653 nan 8.270 nan 0.000 0.422 363 D N 0.030 120.431 120.400 0.002 0.000 2.117 363 D HA -0.085 4.553 4.640 -0.002 0.000 0.198 363 D C 1.007 177.308 176.300 0.002 0.000 0.982 363 D CA 0.574 54.575 54.000 0.002 0.000 0.828 363 D CB 0.114 40.915 40.800 0.002 0.000 0.967 363 D HN 0.138 nan 8.370 nan 0.000 0.464 443 E N 0.579 120.780 120.200 0.001 0.000 2.153 443 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 443 E C 1.512 178.113 176.600 0.002 0.000 0.988 443 E CA 1.503 57.904 56.400 0.001 0.000 0.811 443 E CB 0.088 29.789 29.700 0.001 0.000 0.746 443 E HN 0.548 nan 8.360 nan 0.000 0.466 444 D N -0.121 120.280 120.400 0.002 0.000 2.183 444 D HA -0.008 4.630 4.640 -0.002 0.000 0.205 444 D C 1.859 178.160 176.300 0.002 0.000 0.962 444 D CA 0.823 54.824 54.000 0.002 0.000 0.849 444 D CB 0.189 40.990 40.800 0.002 0.000 0.978 444 D HN 0.090 nan 8.370 nan 0.000 0.488 445 A N 0.963 123.784 122.820 0.002 0.000 1.969 445 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 445 A C 2.169 179.754 177.584 0.002 0.000 1.169 445 A CA 0.807 52.845 52.037 0.002 0.000 0.635 445 A CB -0.188 18.813 19.000 0.002 0.000 0.810 445 A HN 0.032 nan 8.150 nan 0.000 0.445 446 R N -0.514 119.987 120.500 0.002 0.000 2.092 446 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 446 R C 2.284 178.585 176.300 0.002 0.000 1.119 446 R CA 1.345 57.446 56.100 0.002 0.000 0.970 446 R CB -0.582 29.719 30.300 0.002 0.000 0.864 446 R HN 0.636 nan 8.270 nan 0.000 0.440 447 R N 1.125 121.626 120.500 0.002 0.000 2.081 447 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 447 R C 1.990 178.292 176.300 0.003 0.000 1.131 447 R CA 1.478 57.580 56.100 0.003 0.000 0.960 447 R CB 0.070 30.371 30.300 0.003 0.000 0.856 447 R HN 0.092 nan 8.270 nan 0.000 0.436 448 K N 0.117 120.518 120.400 0.003 0.000 2.097 448 K HA -0.220 4.098 4.320 -0.002 0.000 0.205 448 K C 2.173 178.774 176.600 0.003 0.000 1.050 448 K CA 1.557 57.846 56.287 0.002 0.000 0.938 448 K CB -0.116 32.385 32.500 0.002 0.000 0.718 448 K HN 0.306 nan 8.250 nan 0.000 0.442 449 Q N 1.208 121.009 119.800 0.003 0.000 2.084 449 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 449 Q C 1.151 177.153 176.000 0.003 0.000 0.978 449 Q CA 1.825 57.630 55.803 0.003 0.000 0.844 449 Q CB 0.126 28.866 28.738 0.003 0.000 0.898 449 Q HN 0.192 nan 8.270 nan 0.000 0.426 450 D N 0.340 120.742 120.400 0.004 0.000 2.117 450 D HA -0.134 4.504 4.640 -0.002 0.000 0.198 450 D C 1.646 177.949 176.300 0.005 0.000 0.982 450 D CA 1.230 55.233 54.000 0.004 0.000 0.828 450 D CB -0.104 40.699 40.800 0.004 0.000 0.967 450 D HN 0.415 nan 8.370 nan 0.000 0.464 451 E N 0.637 120.840 120.200 0.004 0.000 2.077 451 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 451 E C 2.076 178.678 176.600 0.004 0.000 0.989 451 E CA 0.993 57.396 56.400 0.004 0.000 0.800 451 E CB -0.029 29.673 29.700 0.004 0.000 0.746 451 E HN 0.185 nan 8.360 nan 0.000 0.452 452 A N 1.506 124.328 122.820 0.003 0.000 1.877 452 A HA -0.113 4.205 4.320 -0.002 0.000 0.216 452 A C 2.401 179.987 177.584 0.003 0.000 1.186 452 A CA 1.734 53.773 52.037 0.002 0.000 0.620 452 A CB -0.692 18.309 19.000 0.002 0.000 0.822 452 A HN 0.295 nan 8.150 nan 0.000 0.443 453 A N -0.248 122.575 122.820 0.004 0.000 1.930 453 A HA 0.193 4.512 4.320 -0.002 0.000 0.217 453 A C 2.490 180.078 177.584 0.007 0.000 1.175 453 A CA 2.004 54.044 52.037 0.006 0.000 0.627 453 A CB -0.978 18.026 19.000 0.006 0.000 0.815 453 A HN 1.050 nan 8.150 nan 0.000 0.443 454 A N -0.031 122.793 122.820 0.007 0.000 1.902 454 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 454 A C 2.501 180.090 177.584 0.008 0.000 1.181 454 A CA 2.117 54.159 52.037 0.009 0.000 0.623 454 A CB -1.008 17.998 19.000 0.009 0.000 0.818 454 A HN 1.052 nan 8.150 nan 0.000 0.443 455 A N -0.313 122.510 122.820 0.005 0.000 1.902 455 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 455 A C 2.166 179.750 177.584 0.000 0.000 1.181 455 A CA 1.500 53.538 52.037 0.002 0.000 0.623 455 A CB -0.588 18.411 19.000 -0.000 0.000 0.818 455 A HN 0.476 nan 8.150 nan 0.000 0.443 456 L N -0.911 120.313 121.223 0.001 0.000 2.093 456 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 456 L C 2.473 179.347 176.870 0.006 0.000 1.085 456 L CA 0.944 55.785 54.840 0.001 0.000 0.755 456 L CB -0.435 41.626 42.059 0.003 0.000 0.904 456 L HN 0.351 nan 8.230 nan 0.000 0.435 457 L N -0.562 120.667 121.223 0.011 0.000 2.217 457 L HA -0.093 4.245 4.340 -0.002 0.000 0.211 457 L C 2.703 179.584 176.870 0.019 0.000 1.107 457 L CA 0.723 55.573 54.840 0.018 0.000 0.783 457 L CB -0.524 41.547 42.059 0.020 0.000 0.919 457 L HN 0.206 nan 8.230 nan 0.000 0.442 458 A N -0.066 122.762 122.820 0.014 0.000 2.121 458 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 458 A C 2.245 179.832 177.584 0.006 0.000 1.154 458 A CA 1.318 53.363 52.037 0.013 0.000 0.679 458 A CB -0.451 18.554 19.000 0.010 0.000 0.795 458 A HN 0.367 nan 8.150 nan 0.000 0.458 459 A N -0.287 122.532 122.820 -0.001 0.000 2.238 459 A HA 0.349 4.668 4.320 -0.002 0.000 0.208 459 A C 1.226 178.811 177.584 0.001 0.000 1.177 459 A CA 1.024 53.053 52.037 -0.014 0.000 0.804 459 A CB -0.705 18.278 19.000 -0.028 0.000 0.823 459 A HN 0.606 nan 8.150 nan 0.000 0.482 460 T N -2.360 112.209 114.554 0.025 0.000 2.932 460 T HA 0.568 4.917 4.350 -0.002 0.000 0.289 460 T C -0.066 174.679 174.700 0.076 0.000 1.039 460 T CA 0.040 62.172 62.100 0.053 0.000 1.024 460 T CB 1.431 70.331 68.868 0.053 0.000 1.090 460 T HN 0.304 nan 8.240 nan 0.000 0.496 461 T N -0.145 114.488 114.554 0.131 0.000 2.875 461 T HA 0.577 4.925 4.350 -0.002 0.000 0.284 461 T C -2.856 171.901 174.700 0.095 0.000 0.995 461 T CA -2.070 60.120 62.100 0.150 0.000 1.060 461 T CB 0.427 69.473 68.868 0.296 0.000 0.967 461 T HN 0.440 nan 8.240 nan 0.000 0.476 462 P HA 0.111 nan 4.420 nan 0.000 0.260 462 P C 0.569 177.795 177.300 -0.123 0.000 1.185 462 P CA 0.053 63.015 63.100 -0.230 0.000 0.763 462 P CB 0.352 31.584 31.700 -0.781 0.000 0.776 463 Q N 2.112 121.961 119.800 0.081 0.000 2.170 463 Q HA -0.213 4.126 4.340 -0.002 0.000 0.203 463 Q C 1.812 177.942 176.000 0.217 0.000 0.976 463 Q CA 1.302 57.233 55.803 0.213 0.000 0.858 463 Q CB -0.373 28.474 28.738 0.181 0.000 0.907 463 Q HN 0.685 nan 8.270 nan 0.000 0.433 464 H N -1.538 117.589 119.070 0.096 0.000 2.547 464 H HA -0.004 4.550 4.556 -0.003 0.000 0.272 464 H C 0.914 176.370 175.328 0.213 0.000 0.989 464 H CA 0.894 57.008 56.048 0.111 0.000 1.214 464 H CB -0.275 29.521 29.762 0.056 0.000 1.389 464 H HN 0.505 nan 8.280 nan 0.000 0.577 465 H N 0.144 119.051 119.070 -0.272 0.000 2.462 465 H HA 0.019 4.574 4.556 -0.003 0.000 0.292 465 H C 0.344 175.695 175.328 0.038 0.000 1.049 465 H CA 0.117 56.104 56.048 -0.101 0.000 1.334 465 H CB 0.309 30.047 29.762 -0.041 0.000 1.404 465 H HN 0.421 nan 8.280 nan 0.000 0.544 466 H N 0.501 119.679 119.070 0.179 0.000 2.547 466 H HA 0.078 4.633 4.556 -0.002 0.000 0.362 466 H C 0.164 175.531 175.328 0.064 0.000 1.181 466 H CA -0.484 55.631 56.048 0.111 0.000 1.376 466 H CB 1.506 31.273 29.762 0.009 0.000 1.488 466 H HN -0.052 nan 8.280 nan 0.000 0.583 467 V N 1.516 121.521 119.914 0.153 0.000 2.740 467 V HA 0.050 4.168 4.120 -0.002 0.000 0.303 467 V C 0.749 176.885 176.094 0.071 0.000 1.054 467 V CA -0.295 62.021 62.300 0.028 0.000 1.106 467 V CB 0.892 32.669 31.823 -0.078 0.000 0.957 467 V HN 0.882 nan 8.190 nan 0.000 0.486 468 A N 5.096 127.936 122.820 0.034 0.000 2.511 468 A HA 0.209 4.528 4.320 -0.002 0.000 0.242 468 A C 0.334 177.960 177.584 0.070 0.000 1.069 468 A CA -0.098 51.974 52.037 0.057 0.000 0.763 468 A CB -0.063 18.952 19.000 0.025 0.000 1.001 468 A HN 0.849 nan 8.150 nan 0.000 0.498 469 E N 1.977 122.238 120.200 0.102 0.000 2.216 469 E HA 0.217 4.566 4.350 -0.002 0.000 0.279 469 E C 0.098 176.752 176.600 0.091 0.000 0.997 469 E CA -0.548 55.916 56.400 0.107 0.000 0.817 469 E CB 1.171 30.959 29.700 0.147 0.000 1.096 469 E HN 0.654 nan 8.360 nan 0.000 0.393 487 S N -0.583 114.945 115.700 -0.286 0.000 2.627 487 S HA 0.930 5.398 4.470 -0.002 0.000 0.283 487 S C -0.063 174.034 174.600 -0.839 0.000 1.127 487 S CA -0.177 57.583 58.200 -0.733 0.000 0.863 487 S CB 2.535 65.479 63.200 -0.425 0.000 1.121 487 S HN 0.346 nan 8.310 nan 0.000 0.479 488 G N -1.203 106.938 108.800 -1.098 0.000 2.387 488 G HA2 0.769 4.728 3.960 -0.002 0.000 0.294 488 G HA3 0.769 4.728 3.960 -0.002 0.000 0.294 488 G C -0.205 174.477 174.900 -0.363 0.000 1.509 488 G CA 0.253 45.036 45.100 -0.529 0.000 0.806 488 G HN 2.245 nan 8.290 nan 0.000 0.546 489 G N -1.664 107.044 108.800 -0.153 0.000 2.373 489 G HA2 0.663 4.622 3.960 -0.002 0.000 0.634 489 G HA3 0.663 4.622 3.960 -0.002 0.000 0.634 489 G C 0.250 175.077 174.900 -0.120 0.000 1.267 489 G CA 0.937 45.971 45.100 -0.111 0.000 1.008 489 G HN 2.788 nan 8.290 nan 0.000 0.497 490 G N -1.222 107.510 108.800 -0.113 0.000 2.336 490 G HA2 0.565 4.523 3.960 -0.002 0.000 0.286 490 G HA3 0.565 4.523 3.960 -0.002 0.000 0.286 490 G C -1.687 173.155 174.900 -0.097 0.000 1.269 490 G CA 0.254 45.293 45.100 -0.102 0.000 0.873 490 G HN 1.004 nan 8.290 nan 0.000 0.494 491 D N 0.286 120.636 120.400 -0.083 0.000 2.345 491 D HA 0.505 5.144 4.640 -0.002 0.000 0.247 491 D C 0.273 176.515 176.300 -0.097 0.000 1.108 491 D CA 0.211 54.162 54.000 -0.082 0.000 0.894 491 D CB 1.331 42.096 40.800 -0.059 0.000 1.203 491 D HN 0.350 nan 8.370 nan 0.000 0.430 492 L N 1.773 122.912 121.223 -0.141 0.000 2.289 492 L HA 0.488 4.826 4.340 -0.002 0.000 0.285 492 L C 0.357 177.194 176.870 -0.056 0.000 1.049 492 L CA -1.201 53.513 54.840 -0.211 0.000 0.804 492 L CB 1.310 42.996 42.059 -0.622 0.000 1.195 492 L HN 0.427 nan 8.230 nan 0.000 0.428 493 A N 4.393 127.232 122.820 0.032 0.000 2.515 493 A HA 0.141 4.460 4.320 -0.002 0.000 0.263 493 A C 0.440 178.119 177.584 0.158 0.000 1.096 493 A CA -0.012 52.069 52.037 0.074 0.000 0.769 493 A CB -0.103 18.929 19.000 0.055 0.000 1.040 493 A HN 0.835 nan 8.150 nan 0.000 0.505 494 R N 1.977 122.542 120.500 0.109 0.000 2.738 494 R HA 0.331 4.669 4.340 -0.002 0.000 0.268 494 R C 0.975 177.332 176.300 0.095 0.000 1.062 494 R CA 0.692 56.868 56.100 0.126 0.000 1.158 494 R CB 0.489 30.839 30.300 0.083 0.000 1.046 494 R HN 0.819 nan 8.270 nan 0.000 0.493 495 G N 1.912 110.770 108.800 0.096 0.000 2.531 495 G HA2 0.369 4.328 3.960 -0.002 0.000 0.281 495 G HA3 0.369 4.328 3.960 -0.002 0.000 0.281 495 G C -2.252 172.668 174.900 0.034 0.000 1.382 495 G CA -0.977 44.156 45.100 0.055 0.000 1.045 495 G HN 0.532 nan 8.290 nan 0.000 0.533 496 P HA 0.197 nan 4.420 nan 0.000 0.272 496 P C -0.205 177.103 177.300 0.015 0.000 1.230 496 P CA -0.338 62.765 63.100 0.004 0.000 0.788 496 P CB 1.122 32.813 31.700 -0.015 0.000 0.949 497 D N 0.316 120.722 120.400 0.010 0.000 2.144 497 D HA -0.131 4.508 4.640 -0.002 0.000 0.200 497 D C 0.927 177.234 176.300 0.013 0.000 0.978 497 D CA 1.390 55.398 54.000 0.014 0.000 0.833 497 D CB -0.306 40.499 40.800 0.008 0.000 0.961 497 D HN 0.561 nan 8.370 nan 0.000 0.470 498 D N 0.744 121.147 120.400 0.005 0.000 2.413 498 D HA -0.049 4.590 4.640 -0.002 0.000 0.237 498 D C 0.695 176.996 176.300 0.001 0.000 1.171 498 D CA -0.315 53.686 54.000 0.002 0.000 0.839 498 D CB -0.817 39.980 40.800 -0.005 0.000 0.950 498 D HN 0.175 nan 8.370 nan 0.000 0.499 499 L N 0.912 122.142 121.223 0.012 0.000 2.534 499 L HA 0.082 4.421 4.340 -0.002 0.000 0.271 499 L C -0.883 176.001 176.870 0.023 0.000 1.178 499 L CA -0.064 54.785 54.840 0.016 0.000 0.907 499 L CB 0.550 42.640 42.059 0.051 0.000 1.164 499 L HN -0.144 nan 8.230 nan 0.000 0.482 500 V N 4.650 124.566 119.914 0.003 0.000 2.378 500 V HA 0.172 4.291 4.120 -0.002 0.000 0.288 500 V C -0.166 175.936 176.094 0.013 0.000 1.016 500 V CA -0.809 61.497 62.300 0.011 0.000 0.840 500 V CB 1.608 33.428 31.823 -0.006 0.000 0.994 500 V HN 0.740 nan 8.190 nan 0.000 0.431 501 D N 6.708 127.145 120.400 0.062 0.000 2.425 501 D HA 0.185 4.824 4.640 -0.002 0.000 0.247 501 D C -0.946 175.379 176.300 0.041 0.000 1.147 501 D CA -0.960 53.100 54.000 0.101 0.000 0.879 501 D CB 1.441 42.339 40.800 0.164 0.000 1.179 501 D HN 0.359 nan 8.370 nan 0.000 0.456 502 P HA -0.069 nan 4.420 nan 0.000 0.236 502 P C 1.158 178.444 177.300 -0.023 0.000 1.177 502 P CA 0.235 63.323 63.100 -0.021 0.000 0.773 502 P CB 0.336 32.007 31.700 -0.048 0.000 0.878 503 V N 1.030 120.956 119.914 0.020 0.000 2.515 503 V HA -0.195 3.923 4.120 -0.002 0.000 0.250 503 V C 2.827 178.923 176.094 0.005 0.000 1.058 503 V CA 1.784 64.094 62.300 0.016 0.000 1.064 503 V CB -1.486 30.384 31.823 0.078 0.000 0.675 503 V HN 0.112 nan 8.190 nan 0.000 0.461 504 A N 0.168 122.993 122.820 0.008 0.000 1.903 504 A HA -0.285 4.033 4.320 -0.002 0.000 0.219 504 A C 1.820 179.397 177.584 -0.012 0.000 1.191 504 A CA 2.405 54.443 52.037 0.003 0.000 0.638 504 A CB -0.515 18.487 19.000 0.003 0.000 0.823 504 A HN 0.548 nan 8.150 nan 0.000 0.451 505 D N -1.666 118.716 120.400 -0.030 0.000 2.349 505 D HA 0.134 4.773 4.640 -0.002 0.000 0.214 505 D C 0.764 177.018 176.300 -0.077 0.000 1.063 505 D CA 0.047 54.022 54.000 -0.042 0.000 0.847 505 D CB -0.028 40.748 40.800 -0.040 0.000 0.933 505 D HN 0.405 nan 8.370 nan 0.000 0.513 506 R N 1.215 121.642 120.500 -0.122 0.000 2.390 506 R HA 0.251 4.590 4.340 -0.002 0.000 0.291 506 R C -0.246 175.926 176.300 -0.213 0.000 1.070 506 R CA -0.200 55.743 56.100 -0.261 0.000 1.014 506 R CB 0.535 30.538 30.300 -0.494 0.000 1.007 506 R HN -0.256 nan 8.270 nan 0.000 0.466 507 R N 1.648 122.039 120.500 -0.182 0.000 2.854 507 R HA 0.287 4.626 4.340 -0.002 0.000 0.271 507 R C -0.520 175.808 176.300 0.046 0.000 0.994 507 R CA -0.762 55.330 56.100 -0.014 0.000 0.945 507 R CB 1.720 32.017 30.300 -0.005 0.000 1.194 507 R HN 0.875 nan 8.270 nan 0.000 0.476 508 T N -1.305 113.364 114.554 0.193 0.000 2.860 508 T HA 0.085 4.434 4.350 -0.002 0.000 0.299 508 T C 1.393 176.146 174.700 0.089 0.000 1.045 508 T CA -0.653 61.568 62.100 0.202 0.000 1.071 508 T CB 0.706 69.673 68.868 0.166 0.000 0.985 508 T HN 0.361 nan 8.240 nan 0.000 0.537 509 L N 2.020 123.283 121.223 0.067 0.000 2.046 509 L HA 0.080 4.419 4.340 -0.002 0.000 0.208 509 L C 2.756 179.657 176.870 0.051 0.000 1.077 509 L CA 2.313 57.174 54.840 0.035 0.000 0.747 509 L CB -1.583 40.482 42.059 0.010 0.000 0.896 509 L HN 0.960 nan 8.230 nan 0.000 0.432 510 A N -0.200 122.661 122.820 0.069 0.000 1.902 510 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 510 A C 2.145 179.792 177.584 0.103 0.000 1.181 510 A CA 1.716 53.816 52.037 0.106 0.000 0.623 510 A CB -0.718 18.354 19.000 0.120 0.000 0.818 510 A HN 0.728 nan 8.150 nan 0.000 0.443 511 E N -0.669 119.572 120.200 0.068 0.000 2.358 511 E HA -0.098 4.250 4.350 -0.002 0.000 0.195 511 E C 1.843 178.444 176.600 0.001 0.000 1.010 511 E CA 0.673 57.084 56.400 0.019 0.000 0.856 511 E CB -0.175 29.541 29.700 0.027 0.000 0.795 511 E HN 0.597 nan 8.360 nan 0.000 0.504 512 R N 0.004 120.515 120.500 0.018 0.000 2.223 512 R HA 0.147 4.486 4.340 -0.002 0.000 0.198 512 R C 0.135 176.445 176.300 0.016 0.000 0.984 512 R CA 0.375 56.480 56.100 0.009 0.000 1.018 512 R CB 0.131 30.436 30.300 0.007 0.000 0.945 512 R HN 0.030 nan 8.270 nan 0.000 0.479 513 N N 0.781 119.502 118.700 0.035 0.000 2.483 513 N HA 0.019 4.757 4.740 -0.002 0.000 0.267 513 N C 0.007 175.566 175.510 0.082 0.000 0.998 513 N CA -0.158 52.923 53.050 0.052 0.000 0.918 513 N CB 1.515 40.036 38.487 0.056 0.000 1.215 513 N HN -0.042 nan 8.380 nan 0.000 0.500 514 E N 2.412 122.655 120.200 0.071 0.000 2.150 514 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 514 E C 1.663 178.352 176.600 0.148 0.000 0.985 514 E CA 0.745 57.203 56.400 0.097 0.000 0.814 514 E CB 0.273 30.009 29.700 0.060 0.000 0.752 514 E HN 0.550 nan 8.360 nan 0.000 0.466 515 R N 0.259 120.834 120.500 0.125 0.000 2.066 515 R HA -0.163 4.176 4.340 -0.002 0.000 0.232 515 R C 2.440 178.829 176.300 0.149 0.000 1.131 515 R CA 1.270 57.454 56.100 0.140 0.000 0.955 515 R CB -0.313 30.067 30.300 0.134 0.000 0.851 515 R HN 0.212 nan 8.270 nan 0.000 0.432 516 L N 0.550 121.855 121.223 0.136 0.000 2.012 516 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 516 L C 2.213 179.140 176.870 0.093 0.000 1.073 516 L CA 2.489 57.395 54.840 0.109 0.000 0.748 516 L CB -1.013 41.101 42.059 0.091 0.000 0.891 516 L HN 0.342 nan 8.230 nan 0.000 0.431 517 H N -0.277 118.818 119.070 0.041 0.000 2.321 517 H HA -0.193 4.361 4.556 -0.002 0.000 0.295 517 H C 1.975 177.328 175.328 0.042 0.000 1.102 517 H CA 2.456 58.525 56.048 0.035 0.000 1.266 517 H CB -0.068 29.715 29.762 0.037 0.000 1.363 517 H HN 0.423 nan 8.280 nan 0.000 0.492 518 N N 0.180 118.937 118.700 0.094 0.000 2.331 518 N HA -0.108 4.630 4.740 -0.002 0.000 0.180 518 N C 1.883 177.426 175.510 0.055 0.000 1.019 518 N CA 1.061 54.148 53.050 0.062 0.000 0.881 518 N CB -0.189 38.385 38.487 0.144 0.000 0.972 518 N HN 0.615 nan 8.380 nan 0.000 0.435 519 Q N 0.539 120.373 119.800 0.058 0.000 2.020 519 Q HA 0.008 4.346 4.340 -0.002 0.000 0.202 519 Q C 2.159 178.046 176.000 -0.189 0.000 0.982 519 Q CA 0.948 56.738 55.803 -0.022 0.000 0.838 519 Q CB -0.173 28.499 28.738 -0.111 0.000 0.899 519 Q HN 0.316 nan 8.270 nan 0.000 0.423 520 L N 0.772 121.889 121.223 -0.177 0.000 2.079 520 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 520 L C 2.556 179.345 176.870 -0.136 0.000 1.081 520 L CA 1.282 56.016 54.840 -0.177 0.000 0.752 520 L CB -0.443 41.535 42.059 -0.135 0.000 0.896 520 L HN 0.204 nan 8.230 nan 0.000 0.433 521 K N 0.480 120.785 120.400 -0.158 0.000 2.026 521 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 521 K C 2.192 178.784 176.600 -0.013 0.000 1.048 521 K CA 1.392 57.609 56.287 -0.116 0.000 0.929 521 K CB -0.133 32.263 32.500 -0.174 0.000 0.713 521 K HN 0.232 nan 8.250 nan 0.000 0.439 522 A N 1.346 124.194 122.820 0.045 0.000 1.883 522 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 522 A C 2.170 179.843 177.584 0.148 0.000 1.186 522 A CA 1.483 53.605 52.037 0.141 0.000 0.624 522 A CB -0.732 18.442 19.000 0.291 0.000 0.822 522 A HN 0.363 nan 8.150 nan 0.000 0.444 523 L N -0.897 120.374 121.223 0.081 0.000 2.046 523 L HA -0.206 4.132 4.340 -0.002 0.000 0.208 523 L C 2.663 179.558 176.870 0.041 0.000 1.077 523 L CA 1.880 56.743 54.840 0.038 0.000 0.747 523 L CB -0.319 41.632 42.059 -0.180 0.000 0.896 523 L HN 0.416 nan 8.230 nan 0.000 0.432 524 K N -0.388 120.023 120.400 0.018 0.000 2.057 524 K HA -0.274 4.044 4.320 -0.002 0.000 0.207 524 K C 2.176 178.811 176.600 0.059 0.000 1.049 524 K CA 1.677 57.989 56.287 0.040 0.000 0.931 524 K CB -0.026 32.486 32.500 0.021 0.000 0.714 524 K HN 0.289 nan 8.250 nan 0.000 0.440 525 Q N 0.578 120.410 119.800 0.054 0.000 2.046 525 Q HA -0.216 4.123 4.340 -0.002 0.000 0.200 525 Q C 1.640 177.677 176.000 0.062 0.000 0.975 525 Q CA 2.107 57.943 55.803 0.055 0.000 0.836 525 Q CB -0.103 28.666 28.738 0.052 0.000 0.896 525 Q HN 0.237 nan 8.270 nan 0.000 0.428 526 D N -0.007 120.439 120.400 0.077 0.000 2.097 526 D HA -0.154 4.484 4.640 -0.002 0.000 0.195 526 D C 1.861 178.193 176.300 0.054 0.000 0.989 526 D CA 1.208 55.251 54.000 0.071 0.000 0.827 526 D CB -0.145 40.725 40.800 0.117 0.000 0.966 526 D HN 0.346 nan 8.370 nan 0.000 0.456 527 L N -0.148 121.119 121.223 0.073 0.000 2.291 527 L HA 0.061 4.399 4.340 -0.002 0.000 0.214 527 L C 2.483 179.454 176.870 0.169 0.000 1.120 527 L CA 0.695 55.591 54.840 0.093 0.000 0.799 527 L CB -0.373 41.753 42.059 0.111 0.000 0.925 527 L HN 0.050 nan 8.230 nan 0.000 0.446 528 A N 0.378 123.271 122.820 0.122 0.000 2.019 528 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 528 A C 2.337 179.962 177.584 0.069 0.000 1.164 528 A CA 1.207 53.303 52.037 0.098 0.000 0.644 528 A CB -0.421 18.620 19.000 0.068 0.000 0.805 528 A HN 0.340 nan 8.150 nan 0.000 0.449 529 R N 0.127 120.658 120.500 0.052 0.000 2.159 529 R HA -0.107 4.232 4.340 -0.002 0.000 0.237 529 R C 1.817 178.131 176.300 0.025 0.000 1.131 529 R CA 1.601 57.717 56.100 0.027 0.000 0.982 529 R CB -0.233 30.072 30.300 0.008 0.000 0.868 529 R HN 0.691 nan 8.270 nan 0.000 0.453 530 S N -1.597 114.136 115.700 0.055 0.000 2.603 530 S HA 0.084 4.552 4.470 -0.002 0.000 0.232 530 S C 0.516 175.171 174.600 0.092 0.000 1.016 530 S CA -0.783 57.450 58.200 0.055 0.000 0.976 530 S CB 0.061 63.262 63.200 0.002 0.000 0.921 530 S HN 0.262 nan 8.310 nan 0.000 0.516 531 C N 3.236 122.581 119.300 0.075 0.000 2.637 531 C HA 0.443 4.901 4.460 -0.002 0.000 0.418 531 C C 0.089 175.020 174.990 -0.098 0.000 1.319 531 C CA -0.262 58.686 59.018 -0.117 0.000 1.949 531 C CB -0.306 27.395 27.740 -0.064 0.000 2.639 531 C HN 0.563 nan 8.230 nan 0.000 0.594 532 D N 3.569 123.881 120.400 -0.147 0.000 2.412 532 D HA 0.237 4.875 4.640 -0.002 0.000 0.224 532 D C 0.745 177.004 176.300 -0.069 0.000 1.093 532 D CA -0.141 53.815 54.000 -0.073 0.000 0.850 532 D CB 1.017 41.789 40.800 -0.047 0.000 1.046 532 D HN 0.662 nan 8.370 nan 0.000 0.507 533 E N 0.730 120.907 120.200 -0.040 0.000 2.204 533 E HA -0.117 4.231 4.350 -0.002 0.000 0.194 533 E C 1.846 178.435 176.600 -0.017 0.000 0.989 533 E CA 1.244 57.629 56.400 -0.025 0.000 0.824 533 E CB -0.020 29.673 29.700 -0.012 0.000 0.756 533 E HN 0.604 nan 8.360 nan 0.000 0.477 534 T N -1.479 113.066 114.554 -0.016 0.000 3.113 534 T HA 0.017 4.365 4.350 -0.002 0.000 0.263 534 T C 1.244 175.939 174.700 -0.009 0.000 1.143 534 T CA 0.393 62.488 62.100 -0.009 0.000 1.090 534 T CB 0.096 68.960 68.868 -0.006 0.000 0.922 534 T HN -0.098 nan 8.240 nan 0.000 0.521 535 K N 1.051 121.441 120.400 -0.017 0.000 2.399 535 K HA 0.278 4.596 4.320 -0.002 0.000 0.204 535 K C 0.259 176.855 176.600 -0.007 0.000 1.023 535 K CA -0.124 56.156 56.287 -0.012 0.000 1.127 535 K CB 0.522 33.011 32.500 -0.019 0.000 0.856 535 K HN 0.564 nan 8.250 nan 0.000 0.514 536 E N 2.426 122.623 120.200 -0.005 0.000 2.415 536 E HA -0.032 4.317 4.350 -0.002 0.000 0.263 536 E C 0.244 176.854 176.600 0.016 0.000 0.995 536 E CA 0.382 56.790 56.400 0.013 0.000 0.915 536 E CB 0.688 30.396 29.700 0.012 0.000 0.951 536 E HN 0.186 nan 8.360 nan 0.000 0.449 537 T N -0.114 114.459 114.554 0.031 0.000 2.847 537 T HA 0.401 4.749 4.350 -0.002 0.000 0.279 537 T C 1.211 175.907 174.700 -0.006 0.000 0.984 537 T CA -0.249 61.861 62.100 0.018 0.000 0.988 537 T CB 1.589 70.479 68.868 0.037 0.000 1.040 537 T HN 0.415 nan 8.240 nan 0.000 0.528 538 A N 1.212 124.018 122.820 -0.023 0.000 1.883 538 A HA -0.046 4.272 4.320 -0.002 0.000 0.217 538 A C 2.477 180.006 177.584 -0.092 0.000 1.186 538 A CA 1.584 53.594 52.037 -0.044 0.000 0.624 538 A CB -0.943 18.034 19.000 -0.038 0.000 0.822 538 A HN 0.826 nan 8.150 nan 0.000 0.444 539 M N -0.177 119.340 119.600 -0.139 0.000 2.117 539 M HA -0.139 4.339 4.480 -0.002 0.000 0.262 539 M C 1.525 177.565 176.300 -0.432 0.000 1.065 539 M CA 1.446 56.548 55.300 -0.331 0.000 1.114 539 M CB -1.409 30.946 32.600 -0.408 0.000 1.361 539 M HN 0.394 nan 8.290 nan 0.000 0.408 540 D N 0.594 120.890 120.400 -0.173 0.000 2.133 540 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 540 D C 1.987 178.291 176.300 0.008 0.000 0.997 540 D CA 1.353 55.360 54.000 0.012 0.000 0.840 540 D CB -0.183 40.688 40.800 0.118 0.000 0.947 540 D HN 0.408 nan 8.370 nan 0.000 0.452 541 K N 0.234 120.618 120.400 -0.027 0.000 2.057 541 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 541 K C 2.385 178.961 176.600 -0.041 0.000 1.050 541 K CA 0.559 56.834 56.287 -0.020 0.000 0.935 541 K CB -0.013 32.474 32.500 -0.021 0.000 0.715 541 K HN 0.158 nan 8.250 nan 0.000 0.439 542 I N 0.370 120.895 120.570 -0.075 0.000 2.163 542 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 542 I C 2.577 178.652 176.117 -0.069 0.000 1.085 542 I CA 1.517 62.771 61.300 -0.077 0.000 1.347 542 I CB -0.385 37.553 38.000 -0.102 0.000 1.044 542 I HN 0.258 nan 8.210 nan 0.000 0.408 543 H N 1.324 120.283 119.070 -0.184 0.000 2.321 543 H HA -0.100 4.455 4.556 -0.003 0.000 0.300 543 H C 2.408 177.720 175.328 -0.026 0.000 1.087 543 H CA 1.755 57.737 56.048 -0.109 0.000 1.319 543 H CB 0.018 29.715 29.762 -0.108 0.000 1.379 543 H HN 0.065 nan 8.280 nan 0.000 0.501 544 R N -0.243 120.211 120.500 -0.077 0.000 2.096 544 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 544 R C 2.269 178.496 176.300 -0.122 0.000 1.127 544 R CA 1.483 57.522 56.100 -0.102 0.000 0.968 544 R CB -0.116 30.191 30.300 0.012 0.000 0.861 544 R HN 0.396 nan 8.270 nan 0.000 0.440 545 E N 1.012 121.159 120.200 -0.089 0.000 2.077 545 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 545 E C 1.518 178.062 176.600 -0.092 0.000 0.989 545 E CA 1.419 57.776 56.400 -0.072 0.000 0.800 545 E CB -0.152 29.519 29.700 -0.048 0.000 0.746 545 E HN 0.167 nan 8.360 nan 0.000 0.452 546 N N -0.126 118.500 118.700 -0.124 0.000 2.061 546 N HA -0.154 4.584 4.740 -0.002 0.000 0.193 546 N C 1.828 177.254 175.510 -0.141 0.000 1.030 546 N CA 1.699 54.675 53.050 -0.122 0.000 0.856 546 N CB -0.516 37.897 38.487 -0.123 0.000 1.023 546 N HN 0.114 nan 8.380 nan 0.000 0.424 547 V N 1.181 120.958 119.914 -0.229 0.000 2.358 547 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 547 V C 2.503 178.545 176.094 -0.086 0.000 1.047 547 V CA 1.416 63.612 62.300 -0.172 0.000 1.035 547 V CB -0.475 31.210 31.823 -0.230 0.000 0.658 547 V HN 0.306 nan 8.190 nan 0.000 0.452 548 R N 0.058 120.510 120.500 -0.080 0.000 2.105 548 R HA -0.189 4.150 4.340 -0.002 0.000 0.239 548 R C 2.046 178.326 176.300 -0.033 0.000 1.135 548 R CA 1.484 57.559 56.100 -0.043 0.000 0.967 548 R CB -0.094 30.184 30.300 -0.038 0.000 0.861 548 R HN 0.465 nan 8.270 nan 0.000 0.442 549 Q N -0.652 119.123 119.800 -0.042 0.000 2.365 549 Q HA 0.083 4.422 4.340 -0.002 0.000 0.203 549 Q C 0.738 176.722 176.000 -0.026 0.000 0.929 549 Q CA 0.816 56.601 55.803 -0.030 0.000 0.948 549 Q CB 0.995 29.714 28.738 -0.032 0.000 1.043 549 Q HN 0.653 nan 8.270 nan 0.000 0.505 550 G N 1.843 110.627 108.800 -0.027 0.000 2.160 550 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.251 550 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.251 550 G C 0.030 174.920 174.900 -0.017 0.000 1.008 550 G CA 0.156 45.246 45.100 -0.015 0.000 0.724 550 G HN 0.245 nan 8.290 nan 0.000 0.514 551 R N 0.367 120.848 120.500 -0.031 0.000 2.500 551 R HA 0.565 4.903 4.340 -0.002 0.000 0.275 551 R C 0.100 176.385 176.300 -0.026 0.000 1.051 551 R CA 0.337 56.420 56.100 -0.029 0.000 1.088 551 R CB 0.716 30.994 30.300 -0.037 0.000 1.063 551 R HN 0.568 nan 8.270 nan 0.000 0.511 552 D N -0.972 119.413 120.400 -0.025 0.000 2.626 552 D HA 0.106 4.744 4.640 -0.002 0.000 0.278 552 D C 0.263 176.502 176.300 -0.103 0.000 1.211 552 D CA -0.910 53.065 54.000 -0.041 0.000 0.903 552 D CB 0.923 41.718 40.800 -0.009 0.000 1.408 552 D HN 0.246 nan 8.370 nan 0.000 0.454 553 K N -0.668 119.593 120.400 -0.231 0.000 2.020 553 K HA -0.204 4.115 4.320 -0.002 0.000 0.212 553 K C 1.349 177.720 176.600 -0.382 0.000 1.050 553 K CA 1.626 57.675 56.287 -0.398 0.000 0.929 553 K CB -0.334 31.724 32.500 -0.736 0.000 0.714 553 K HN 0.564 nan 8.250 nan 0.000 0.443 554 Y N 0.176 120.481 120.300 0.009 0.000 2.365 554 Y HA -0.011 4.538 4.550 -0.003 0.000 0.293 554 Y C 2.386 178.280 175.900 -0.011 0.000 1.119 554 Y CA 0.728 58.827 58.100 -0.000 0.000 1.203 554 Y CB -0.051 38.411 38.460 0.003 0.000 1.026 554 Y HN 0.050 nan 8.280 nan 0.000 0.549 555 K N 0.352 120.810 120.400 0.095 0.000 2.032 555 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 555 K C 1.889 178.491 176.600 0.003 0.000 1.048 555 K CA 2.036 58.348 56.287 0.043 0.000 0.927 555 K CB -0.267 32.249 32.500 0.026 0.000 0.712 555 K HN 0.175 nan 8.250 nan 0.000 0.441 556 T N 1.749 116.288 114.554 -0.025 0.000 2.746 556 T HA -0.110 4.238 4.350 -0.002 0.000 0.267 556 T C 1.753 176.417 174.700 -0.061 0.000 1.039 556 T CA 1.263 63.333 62.100 -0.049 0.000 1.142 556 T CB -0.121 68.710 68.868 -0.062 0.000 0.866 556 T HN 0.158 nan 8.240 nan 0.000 0.444 557 L N 0.377 121.574 121.223 -0.043 0.000 2.042 557 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 557 L C 2.937 179.781 176.870 -0.044 0.000 1.076 557 L CA 1.472 56.285 54.840 -0.045 0.000 0.749 557 L CB -0.468 41.605 42.059 0.022 0.000 0.893 557 L HN 0.190 nan 8.230 nan 0.000 0.432 558 R N -0.296 120.201 120.500 -0.006 0.000 2.091 558 R HA -0.227 4.112 4.340 -0.002 0.000 0.238 558 R C 2.224 178.498 176.300 -0.043 0.000 1.136 558 R CA 1.627 57.718 56.100 -0.014 0.000 0.959 558 R CB -0.261 30.044 30.300 0.009 0.000 0.856 558 R HN 0.255 nan 8.270 nan 0.000 0.437 559 E N 1.556 121.728 120.200 -0.047 0.000 2.051 559 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 559 E C 1.798 178.344 176.600 -0.090 0.000 0.991 559 E CA 1.445 57.810 56.400 -0.058 0.000 0.799 559 E CB -0.200 29.470 29.700 -0.050 0.000 0.748 559 E HN 0.507 nan 8.360 nan 0.000 0.449 560 I N -2.404 118.094 120.570 -0.120 0.000 3.291 560 I HA 0.083 4.251 4.170 -0.002 0.000 0.279 560 I C 1.448 177.422 176.117 -0.238 0.000 1.294 560 I CA 0.660 61.855 61.300 -0.175 0.000 1.428 560 I CB -0.068 37.809 38.000 -0.205 0.000 1.070 560 I HN -0.097 nan 8.210 nan 0.000 0.478 561 R N 1.336 121.718 120.500 -0.197 0.000 2.359 561 R HA 0.269 4.607 4.340 -0.002 0.000 0.231 561 R C 0.228 176.444 176.300 -0.141 0.000 0.913 561 R CA -0.192 55.781 56.100 -0.211 0.000 1.075 561 R CB 0.226 30.433 30.300 -0.155 0.000 1.087 561 R HN 0.345 nan 8.270 nan 0.000 0.515 562 K N 0.823 121.156 120.400 -0.112 0.000 2.319 562 K HA 0.263 4.581 4.320 -0.002 0.000 0.265 562 K C 0.527 177.087 176.600 -0.068 0.000 1.000 562 K CA 0.632 56.876 56.287 -0.072 0.000 0.943 562 K CB 0.716 33.182 32.500 -0.056 0.000 0.950 562 K HN 0.212 nan 8.250 nan 0.000 0.485 563 G N 1.307 110.084 108.800 -0.039 0.000 2.781 563 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.683 563 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.683 563 G C -0.670 174.222 174.900 -0.014 0.000 1.390 563 G CA -0.424 44.662 45.100 -0.023 0.000 0.850 563 G HN 0.825 nan 8.290 nan 0.000 0.557 564 N N -1.013 117.691 118.700 0.006 0.000 2.347 564 N HA 0.468 5.207 4.740 -0.002 0.000 0.253 564 N C 1.471 177.009 175.510 0.047 0.000 1.274 564 N CA 0.550 53.615 53.050 0.026 0.000 0.941 564 N CB -0.037 38.468 38.487 0.031 0.000 1.200 564 N HN 0.599 nan 8.380 nan 0.000 0.514 565 T N -0.505 114.098 114.554 0.081 0.000 2.720 565 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 565 T C 1.477 176.268 174.700 0.151 0.000 1.037 565 T CA 1.890 64.082 62.100 0.153 0.000 1.144 565 T CB -0.336 68.613 68.868 0.135 0.000 0.864 565 T HN 0.702 nan 8.240 nan 0.000 0.444 566 K N 1.106 121.567 120.400 0.101 0.000 2.044 566 K HA -0.162 4.157 4.320 -0.002 0.000 0.210 566 K C 2.488 179.145 176.600 0.095 0.000 1.049 566 K CA 1.379 57.724 56.287 0.096 0.000 0.927 566 K CB -0.154 32.387 32.500 0.069 0.000 0.713 566 K HN 0.165 nan 8.250 nan 0.000 0.443 567 R N 0.513 121.052 120.500 0.065 0.000 2.091 567 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 567 R C 2.259 178.590 176.300 0.051 0.000 1.136 567 R CA 1.848 57.976 56.100 0.046 0.000 0.959 567 R CB -0.067 30.244 30.300 0.017 0.000 0.856 567 R HN 0.231 nan 8.270 nan 0.000 0.437 568 R N -0.492 120.033 120.500 0.042 0.000 2.075 568 R HA -0.020 4.319 4.340 -0.002 0.000 0.226 568 R C 2.309 178.705 176.300 0.160 0.000 1.114 568 R CA 1.167 57.263 56.100 -0.007 0.000 0.972 568 R CB -0.116 30.032 30.300 -0.252 0.000 0.869 568 R HN 0.079 nan 8.270 nan 0.000 0.437 569 V N 1.713 121.789 119.914 0.269 0.000 2.392 569 V HA -0.258 3.861 4.120 -0.002 0.000 0.249 569 V C 1.489 177.782 176.094 0.331 0.000 1.059 569 V CA 1.902 64.410 62.300 0.347 0.000 1.051 569 V CB -0.420 31.568 31.823 0.274 0.000 0.658 569 V HN 0.276 nan 8.190 nan 0.000 0.455 570 D N -0.616 119.910 120.400 0.209 0.000 2.117 570 D HA -0.191 4.448 4.640 -0.002 0.000 0.198 570 D C 2.184 178.571 176.300 0.145 0.000 0.982 570 D CA 1.306 55.401 54.000 0.159 0.000 0.828 570 D CB -0.245 40.617 40.800 0.103 0.000 0.967 570 D HN 0.504 nan 8.370 nan 0.000 0.464 571 Q N -0.616 119.263 119.800 0.132 0.000 2.124 571 Q HA -0.179 4.159 4.340 -0.002 0.000 0.202 571 Q C 2.106 178.198 176.000 0.153 0.000 0.977 571 Q CA 0.908 56.772 55.803 0.102 0.000 0.850 571 Q CB -0.182 28.590 28.738 0.057 0.000 0.901 571 Q HN 0.256 nan 8.270 nan 0.000 0.429 572 F N 1.646 121.658 119.950 0.103 0.000 2.102 572 F HA -0.179 4.345 4.527 -0.004 0.000 0.298 572 F C 1.985 177.891 175.800 0.176 0.000 1.105 572 F CA 1.601 59.701 58.000 0.167 0.000 1.239 572 F CB -0.163 39.014 39.000 0.295 0.000 0.991 572 F HN 0.066 nan 8.300 nan 0.000 0.474 573 E N 0.256 120.496 120.200 0.066 0.000 2.160 573 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 573 E C 1.541 178.092 176.600 -0.082 0.000 0.991 573 E CA 1.171 57.543 56.400 -0.047 0.000 0.810 573 E CB -0.517 29.258 29.700 0.125 0.000 0.742 573 E HN 0.514 nan 8.360 nan 0.000 0.466 574 N N 0.028 118.711 118.700 -0.027 0.000 2.461 574 N HA 0.036 4.775 4.740 -0.002 0.000 0.188 574 N C 0.987 176.469 175.510 -0.046 0.000 1.134 574 N CA 0.241 53.276 53.050 -0.024 0.000 0.878 574 N CB 0.121 38.613 38.487 0.009 0.000 0.972 574 N HN 0.205 nan 8.380 nan 0.000 0.456 575 M N 0.000 119.549 119.600 -0.085 0.000 2.572 575 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 575 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 575 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 575 M HN 0.000 nan 8.290 nan 0.000 0.411