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 3doc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAVRVAINGF GRIGRNILRA IVESGRTDIQ VVAINDLGPV ETNAHLLRYD DATA SEQUENCE SVHGRFPKEV EVAGDTIDVG YGPIKVHAVR NPAELPWKEE NVDIALECTG DATA SEQUENCE IFTSRDKAAL HLEAGAKRVI VSAPADGADL TVVYGVNNDK LTKDHLVISN DATA SEQUENCE ASCTTNCLAP VAQVLNDTIG IEKGFMTTIH SYTGDQPTLD TMHKDLYRAR DATA SEQUENCE AAALSMIPTS TGAAKAVGLV LPELKGKLDG VAIRVPTPNV SVVDLTFIAK DATA SEQUENCE RETTVEEVNN AIREAANGRL KGILGYTDEK LVSHDFNHDS HSSVFHTDQT DATA SEQUENCE KVMDGTMVRI LSWYDNEWGF SSRMSDTAVA LGKLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 A N 0.990 123.774 122.820 -0.059 0.000 2.371 2 A HA 0.642 4.953 4.320 -0.014 0.000 0.257 2 A C -0.078 177.463 177.584 -0.071 0.000 1.089 2 A CA -0.434 51.558 52.037 -0.074 0.000 0.794 2 A CB 0.267 19.209 19.000 -0.097 0.000 1.029 2 A HN 0.229 nan 8.150 nan 0.000 0.488 3 V N 2.405 122.272 119.914 -0.077 0.000 2.572 3 V HA 0.160 4.272 4.120 -0.014 0.000 0.291 3 V C 0.692 176.734 176.094 -0.087 0.000 1.039 3 V CA -0.032 62.221 62.300 -0.077 0.000 1.055 3 V CB 0.245 32.019 31.823 -0.081 0.000 0.969 3 V HN 0.839 nan 8.190 nan 0.000 0.482 4 R N 3.299 123.750 120.500 -0.082 0.000 2.216 4 R HA 0.557 4.888 4.340 -0.014 0.000 0.332 4 R C -0.389 175.837 176.300 -0.123 0.000 1.056 4 R CA -0.278 55.769 56.100 -0.089 0.000 0.901 4 R CB 1.330 31.590 30.300 -0.068 0.000 1.039 4 R HN 0.764 nan 8.270 nan 0.000 0.456 5 V N -0.517 119.319 119.914 -0.130 0.000 2.864 5 V HA 0.965 5.076 4.120 -0.014 0.000 0.314 5 V C -0.713 175.254 176.094 -0.212 0.000 1.073 5 V CA -1.005 61.190 62.300 -0.175 0.000 0.956 5 V CB 2.076 33.816 31.823 -0.139 0.000 1.023 5 V HN 0.757 nan 8.190 nan 0.000 0.435 6 A N 4.280 126.905 122.820 -0.325 0.000 2.381 6 A HA 0.847 5.158 4.320 -0.014 0.000 0.299 6 A C -0.834 176.612 177.584 -0.230 0.000 1.049 6 A CA -0.592 51.225 52.037 -0.367 0.000 0.715 6 A CB 1.113 19.598 19.000 -0.858 0.000 1.222 6 A HN 0.943 nan 8.150 nan 0.000 0.428 7 I N 2.355 122.906 120.570 -0.033 0.000 2.325 7 I HA 0.176 4.338 4.170 -0.014 0.000 0.291 7 I C 0.044 176.277 176.117 0.193 0.000 1.019 7 I CA -0.272 61.081 61.300 0.088 0.000 1.302 7 I CB 1.226 39.346 38.000 0.200 0.000 1.401 7 I HN 0.687 nan 8.210 nan 0.000 0.485 8 N N 5.106 123.932 118.700 0.209 0.000 2.469 8 N HA 0.585 5.316 4.740 -0.014 0.000 0.253 8 N C -0.396 175.306 175.510 0.321 0.000 0.970 8 N CA 0.005 53.258 53.050 0.338 0.000 0.940 8 N CB 1.175 39.936 38.487 0.457 0.000 1.128 8 N HN 0.802 nan 8.380 nan 0.000 0.503 9 G N 2.909 111.902 108.800 0.321 0.000 3.055 9 G HA2 -0.187 3.764 3.960 -0.014 0.000 0.654 9 G HA3 -0.187 3.764 3.960 -0.014 0.000 0.654 9 G C -0.809 174.287 174.900 0.328 0.000 1.134 9 G CA -0.806 44.466 45.100 0.286 0.000 1.049 9 G HN 0.485 nan 8.290 nan 0.000 0.458 10 F N 3.621 123.643 119.950 0.120 0.000 2.759 10 F HA 0.528 5.045 4.527 -0.016 0.000 0.322 10 F C 1.189 177.046 175.800 0.094 0.000 1.199 10 F CA -0.134 57.925 58.000 0.099 0.000 1.272 10 F CB -0.029 39.023 39.000 0.087 0.000 1.467 10 F HN 0.621 nan 8.300 nan 0.000 0.561 11 G N 0.877 109.717 108.800 0.067 0.000 2.574 11 G HA2 0.160 4.111 3.960 -0.014 0.000 0.248 11 G HA3 0.160 4.111 3.960 -0.014 0.000 0.248 11 G C 1.024 175.902 174.900 -0.037 0.000 1.422 11 G CA -0.453 44.661 45.100 0.023 0.000 1.051 11 G HN 0.133 nan 8.290 nan 0.000 0.560 12 R N -0.688 119.827 120.500 0.025 0.000 2.103 12 R HA -0.139 4.192 4.340 -0.014 0.000 0.242 12 R C 2.303 178.632 176.300 0.047 0.000 1.142 12 R CA 1.557 57.687 56.100 0.050 0.000 0.960 12 R CB -1.071 29.287 30.300 0.097 0.000 0.858 12 R HN 0.601 nan 8.270 nan 0.000 0.439 13 I N -0.731 119.874 120.570 0.058 0.000 2.494 13 I HA 0.015 4.177 4.170 -0.014 0.000 0.250 13 I C 2.059 178.202 176.117 0.044 0.000 1.112 13 I CA 1.460 62.812 61.300 0.086 0.000 1.438 13 I CB -0.522 37.563 38.000 0.143 0.000 1.111 13 I HN 0.109 nan 8.210 nan 0.000 0.431 14 G N 1.193 110.014 108.800 0.034 0.000 2.469 14 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.219 14 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.219 14 G C 1.774 176.585 174.900 -0.147 0.000 1.150 14 G CA 0.766 45.894 45.100 0.047 0.000 0.763 14 G HN 0.369 nan 8.290 nan 0.000 0.561 15 R N 0.033 120.265 120.500 -0.446 0.000 2.066 15 R HA -0.012 4.320 4.340 -0.014 0.000 0.232 15 R C 2.271 178.474 176.300 -0.161 0.000 1.131 15 R CA 1.164 56.878 56.100 -0.643 0.000 0.955 15 R CB -0.369 29.525 30.300 -0.677 0.000 0.851 15 R HN 0.253 nan 8.270 nan 0.000 0.432 16 N N 0.852 119.526 118.700 -0.043 0.000 2.459 16 N HA -0.063 4.668 4.740 -0.014 0.000 0.181 16 N C 1.784 177.257 175.510 -0.062 0.000 1.046 16 N CA 0.778 53.859 53.050 0.052 0.000 0.904 16 N CB 0.026 38.586 38.487 0.123 0.000 0.964 16 N HN 0.258 nan 8.380 nan 0.000 0.444 17 I N 0.888 121.431 120.570 -0.046 0.000 2.142 17 I HA -0.243 3.918 4.170 -0.014 0.000 0.240 17 I C 2.411 178.505 176.117 -0.039 0.000 1.078 17 I CA 0.817 62.071 61.300 -0.076 0.000 1.343 17 I CB -0.175 37.812 38.000 -0.022 0.000 1.046 17 I HN 0.121 nan 8.210 nan 0.000 0.405 18 L N 0.778 122.039 121.223 0.063 0.000 1.989 18 L HA -0.294 4.037 4.340 -0.014 0.000 0.211 18 L C 2.857 179.834 176.870 0.179 0.000 1.071 18 L CA 1.787 56.717 54.840 0.150 0.000 0.749 18 L CB -0.402 41.811 42.059 0.256 0.000 0.890 18 L HN 0.249 nan 8.230 nan 0.000 0.431 19 R N -0.295 120.339 120.500 0.222 0.000 2.091 19 R HA -0.188 4.143 4.340 -0.014 0.000 0.238 19 R C 2.177 178.603 176.300 0.210 0.000 1.136 19 R CA 1.586 57.908 56.100 0.371 0.000 0.959 19 R CB -0.285 30.311 30.300 0.493 0.000 0.856 19 R HN 0.484 nan 8.270 nan 0.000 0.437 20 A N 0.919 123.697 122.820 -0.070 0.000 1.898 20 A HA -0.104 4.207 4.320 -0.014 0.000 0.216 20 A C 2.154 179.643 177.584 -0.159 0.000 1.181 20 A CA 1.354 53.172 52.037 -0.365 0.000 0.620 20 A CB -0.489 17.930 19.000 -0.969 0.000 0.819 20 A HN 0.375 nan 8.150 nan 0.000 0.442 21 I N -0.284 120.222 120.570 -0.106 0.000 2.118 21 I HA -0.295 3.867 4.170 -0.014 0.000 0.241 21 I C 2.393 178.514 176.117 0.006 0.000 1.070 21 I CA 1.633 62.898 61.300 -0.058 0.000 1.327 21 I CB -0.359 37.626 38.000 -0.026 0.000 1.034 21 I HN 0.185 nan 8.210 nan 0.000 0.405 22 V N 0.333 120.296 119.914 0.082 0.000 2.295 22 V HA -0.286 3.825 4.120 -0.014 0.000 0.246 22 V C 2.314 178.437 176.094 0.047 0.000 1.049 22 V CA 2.000 64.360 62.300 0.100 0.000 1.024 22 V CB -0.696 31.222 31.823 0.160 0.000 0.648 22 V HN 0.436 nan 8.190 nan 0.000 0.447 23 E N 0.590 120.831 120.200 0.068 0.000 2.150 23 E HA -0.162 4.179 4.350 -0.014 0.000 0.193 23 E C 2.292 178.929 176.600 0.062 0.000 0.985 23 E CA 1.461 57.912 56.400 0.085 0.000 0.814 23 E CB -0.165 29.673 29.700 0.230 0.000 0.752 23 E HN 0.750 nan 8.360 nan 0.000 0.466 24 S N -0.722 114.994 115.700 0.026 0.000 2.522 24 S HA 0.060 4.522 4.470 -0.014 0.000 0.227 24 S C 1.696 176.287 174.600 -0.015 0.000 0.986 24 S CA 0.546 58.742 58.200 -0.007 0.000 0.929 24 S CB 0.246 63.407 63.200 -0.066 0.000 0.769 24 S HN 0.343 nan 8.310 nan 0.000 0.529 25 G N 2.534 111.329 108.800 -0.009 0.000 2.153 25 G HA2 -0.350 3.601 3.960 -0.014 0.000 0.252 25 G HA3 -0.350 3.601 3.960 -0.014 0.000 0.252 25 G C 0.071 174.951 174.900 -0.034 0.000 0.994 25 G CA 0.209 45.301 45.100 -0.013 0.000 0.698 25 G HN 1.024 nan 8.290 nan 0.000 0.521 26 R N -0.331 120.138 120.500 -0.052 0.000 2.449 26 R HA 0.429 4.760 4.340 -0.014 0.000 0.296 26 R C 1.274 177.523 176.300 -0.085 0.000 1.047 26 R CA 0.699 56.755 56.100 -0.073 0.000 1.018 26 R CB 0.439 30.682 30.300 -0.095 0.000 0.962 26 R HN 0.448 nan 8.270 nan 0.000 0.428 27 T N -1.399 113.106 114.554 -0.081 0.000 3.037 27 T HA -0.069 4.273 4.350 -0.014 0.000 0.251 27 T C 1.007 175.648 174.700 -0.098 0.000 1.079 27 T CA 0.374 62.419 62.100 -0.092 0.000 1.067 27 T CB -0.014 68.811 68.868 -0.073 0.000 0.948 27 T HN 0.756 nan 8.240 nan 0.000 0.496 28 D N 1.123 121.468 120.400 -0.091 0.000 2.351 28 D HA 0.069 4.701 4.640 -0.014 0.000 0.216 28 D C 0.754 176.993 176.300 -0.102 0.000 0.968 28 D CA 0.273 54.219 54.000 -0.089 0.000 0.899 28 D CB -0.034 40.716 40.800 -0.083 0.000 0.907 28 D HN 0.630 nan 8.370 nan 0.000 0.514 29 I N -1.307 119.191 120.570 -0.119 0.000 2.994 29 I HA 0.334 4.495 4.170 -0.014 0.000 0.306 29 I C -2.036 173.991 176.117 -0.151 0.000 1.195 29 I CA -0.987 60.239 61.300 -0.124 0.000 1.001 29 I CB 2.348 40.274 38.000 -0.123 0.000 1.244 29 I HN -0.104 nan 8.210 nan 0.000 0.437 30 Q N 5.261 124.976 119.800 -0.141 0.000 2.268 30 Q HA 0.424 4.756 4.340 -0.014 0.000 0.266 30 Q C -2.156 173.798 176.000 -0.077 0.000 1.006 30 Q CA -0.705 54.993 55.803 -0.175 0.000 0.824 30 Q CB 2.396 31.003 28.738 -0.218 0.000 1.306 30 Q HN 0.546 nan 8.270 nan 0.000 0.424 31 V N 4.779 124.700 119.914 0.012 0.000 2.455 31 V HA 0.132 4.244 4.120 -0.014 0.000 0.273 31 V C 0.981 177.142 176.094 0.111 0.000 1.045 31 V CA 0.203 62.547 62.300 0.072 0.000 0.976 31 V CB 0.880 32.788 31.823 0.141 0.000 0.993 31 V HN 0.764 nan 8.190 nan 0.000 0.475 32 V N 1.644 121.581 119.914 0.039 0.000 3.612 32 V HA 0.801 4.912 4.120 -0.014 0.000 0.268 32 V C 0.526 176.660 176.094 0.068 0.000 1.365 32 V CA 0.677 63.011 62.300 0.057 0.000 1.044 32 V CB 0.252 32.089 31.823 0.024 0.000 0.820 32 V HN 0.930 nan 8.190 nan 0.000 0.444 33 A N -0.139 122.710 122.820 0.048 0.000 2.606 33 A HA 0.885 5.196 4.320 -0.014 0.000 0.293 33 A C -1.437 176.212 177.584 0.108 0.000 1.082 33 A CA -0.563 51.556 52.037 0.137 0.000 0.685 33 A CB 1.878 21.084 19.000 0.344 0.000 1.284 33 A HN 0.296 nan 8.150 nan 0.000 0.408 34 I N 0.899 121.553 120.570 0.139 0.000 2.722 34 I HA 0.424 4.585 4.170 -0.014 0.000 0.295 34 I C -0.842 175.377 176.117 0.171 0.000 1.161 34 I CA -0.502 60.825 61.300 0.045 0.000 1.032 34 I CB 2.713 40.521 38.000 -0.320 0.000 1.244 34 I HN 0.753 nan 8.210 nan 0.000 0.421 35 N N 3.867 122.704 118.700 0.230 0.000 2.225 35 N HA 0.540 5.271 4.740 -0.014 0.000 0.298 35 N C -1.670 173.966 175.510 0.210 0.000 1.076 35 N CA -0.333 52.870 53.050 0.255 0.000 0.792 35 N CB 2.325 41.014 38.487 0.337 0.000 1.498 35 N HN 0.682 nan 8.380 nan 0.000 0.474 36 D N 1.537 122.038 120.400 0.168 0.000 3.309 36 D HA 0.304 4.935 4.640 -0.014 0.000 0.335 36 D C -0.653 175.727 176.300 0.133 0.000 1.393 36 D CA -0.248 53.856 54.000 0.173 0.000 0.963 36 D CB 0.563 41.476 40.800 0.189 0.000 1.431 36 D HN 0.446 nan 8.370 nan 0.000 0.583 37 L N 0.752 122.046 121.223 0.119 0.000 3.014 37 L HA 0.498 4.829 4.340 -0.014 0.000 0.263 37 L C 0.811 177.724 176.870 0.072 0.000 1.207 37 L CA -0.199 54.695 54.840 0.091 0.000 1.017 37 L CB 1.078 43.189 42.059 0.085 0.000 1.360 37 L HN 0.246 nan 8.230 nan 0.000 0.560 38 G N -0.529 108.314 108.800 0.072 0.000 2.949 38 G HA2 0.620 4.571 3.960 -0.014 0.000 0.285 38 G HA3 0.620 4.571 3.960 -0.014 0.000 0.285 38 G C -2.934 171.991 174.900 0.042 0.000 1.395 38 G CA -1.014 44.120 45.100 0.057 0.000 0.901 38 G HN -0.234 nan 8.290 nan 0.000 0.519 39 P HA 0.218 nan 4.420 nan 0.000 0.269 39 P C 1.242 178.552 177.300 0.017 0.000 1.215 39 P CA -0.504 62.608 63.100 0.020 0.000 0.780 39 P CB 1.159 32.869 31.700 0.018 0.000 0.898 40 V N 1.434 121.345 119.914 -0.005 0.000 2.380 40 V HA -0.234 3.877 4.120 -0.014 0.000 0.251 40 V C 2.099 178.196 176.094 0.005 0.000 1.063 40 V CA 1.791 64.077 62.300 -0.023 0.000 1.055 40 V CB -0.973 30.823 31.823 -0.045 0.000 0.657 40 V HN 0.599 nan 8.190 nan 0.000 0.455 41 E N 0.041 120.253 120.200 0.021 0.000 2.204 41 E HA -0.139 4.202 4.350 -0.014 0.000 0.194 41 E C 2.327 178.982 176.600 0.091 0.000 0.989 41 E CA 1.593 58.021 56.400 0.047 0.000 0.824 41 E CB -0.332 29.390 29.700 0.036 0.000 0.756 41 E HN 0.621 nan 8.360 nan 0.000 0.477 42 T N 1.776 116.380 114.554 0.083 0.000 2.777 42 T HA -0.074 4.268 4.350 -0.014 0.000 0.266 42 T C 1.650 176.459 174.700 0.182 0.000 1.040 42 T CA 0.838 63.011 62.100 0.121 0.000 1.141 42 T CB -0.094 68.826 68.868 0.088 0.000 0.868 42 T HN 0.088 nan 8.240 nan 0.000 0.444 43 N N 1.474 120.265 118.700 0.152 0.000 2.120 43 N HA -0.023 4.709 4.740 -0.014 0.000 0.188 43 N C 2.175 177.825 175.510 0.233 0.000 1.024 43 N CA 1.350 54.536 53.050 0.227 0.000 0.852 43 N CB -0.520 38.017 38.487 0.084 0.000 1.003 43 N HN 0.406 nan 8.380 nan 0.000 0.424 44 A N 0.488 123.380 122.820 0.120 0.000 1.902 44 A HA -0.215 4.097 4.320 -0.014 0.000 0.217 44 A C 2.079 179.707 177.584 0.073 0.000 1.181 44 A CA 1.887 53.962 52.037 0.063 0.000 0.623 44 A CB -1.010 18.008 19.000 0.030 0.000 0.818 44 A HN 0.480 nan 8.150 nan 0.000 0.443 45 H N -0.372 118.741 119.070 0.072 0.000 2.387 45 H HA 0.007 4.549 4.556 -0.024 0.000 0.299 45 H C 1.643 177.054 175.328 0.138 0.000 1.090 45 H CA 1.923 58.048 56.048 0.129 0.000 1.332 45 H CB -0.192 29.659 29.762 0.148 0.000 1.386 45 H HN 0.377 nan 8.280 nan 0.000 0.516 46 L N -0.550 120.762 121.223 0.148 0.000 2.313 46 L HA -0.048 4.283 4.340 -0.014 0.000 0.214 46 L C 2.081 178.934 176.870 -0.029 0.000 1.119 46 L CA 0.246 55.136 54.840 0.084 0.000 0.809 46 L CB -0.075 42.069 42.059 0.141 0.000 0.933 46 L HN 0.302 nan 8.230 nan 0.000 0.449 47 L N -0.478 120.705 121.223 -0.066 0.000 2.131 47 L HA -0.066 4.266 4.340 -0.014 0.000 0.206 47 L C 2.651 179.308 176.870 -0.355 0.000 1.087 47 L CA 1.483 56.184 54.840 -0.233 0.000 0.767 47 L CB -0.349 41.563 42.059 -0.245 0.000 0.917 47 L HN 0.053 nan 8.230 nan 0.000 0.441 48 R N -1.628 118.645 120.500 -0.379 0.000 2.075 48 R HA -0.071 4.260 4.340 -0.014 0.000 0.232 48 R C -0.254 175.593 176.300 -0.755 0.000 1.126 48 R CA 0.982 56.724 56.100 -0.596 0.000 0.963 48 R CB -0.112 29.691 30.300 -0.828 0.000 0.858 48 R HN 0.231 nan 8.270 nan 0.000 0.435 49 Y N -0.162 120.056 120.300 -0.136 0.000 2.331 49 Y HA 0.306 4.865 4.550 0.014 0.000 0.334 49 Y C -0.536 175.339 175.900 -0.043 0.000 0.960 49 Y CA -1.275 56.764 58.100 -0.103 0.000 1.130 49 Y CB 1.522 39.858 38.460 -0.206 0.000 1.164 49 Y HN -0.146 nan 8.280 nan 0.000 0.458 50 D N 1.330 121.812 120.400 0.136 0.000 2.502 50 D HA 0.217 4.849 4.640 -0.014 0.000 0.249 50 D C 0.110 176.465 176.300 0.090 0.000 1.092 50 D CA -0.112 53.959 54.000 0.118 0.000 0.839 50 D CB 2.048 42.938 40.800 0.151 0.000 1.264 50 D HN 0.551 nan 8.370 nan 0.000 0.511 51 S N 1.633 117.377 115.700 0.073 0.000 2.447 51 S HA -0.062 4.399 4.470 -0.014 0.000 0.233 51 S C 1.707 176.300 174.600 -0.012 0.000 1.006 51 S CA 0.395 58.619 58.200 0.040 0.000 0.957 51 S CB 0.477 63.709 63.200 0.053 0.000 0.773 51 S HN 0.432 nan 8.310 nan 0.000 0.507 52 V N -0.059 119.819 119.914 -0.060 0.000 3.048 52 V HA 0.104 4.215 4.120 -0.014 0.000 0.241 52 V C 1.404 177.257 176.094 -0.401 0.000 1.129 52 V CA 0.687 62.851 62.300 -0.227 0.000 1.128 52 V CB -0.118 31.520 31.823 -0.308 0.000 0.849 52 V HN 0.487 nan 8.190 nan 0.000 0.475 53 H N -0.299 118.751 119.070 -0.033 0.000 2.705 53 H HA 0.450 4.997 4.556 -0.015 0.000 0.269 53 H C 1.217 176.449 175.328 -0.159 0.000 0.998 53 H CA 0.948 56.918 56.048 -0.130 0.000 1.193 53 H CB 1.067 30.783 29.762 -0.077 0.000 1.485 53 H HN 0.469 nan 8.280 nan 0.000 0.521 54 G N 1.626 110.432 108.800 0.011 0.000 2.627 54 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.214 54 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.214 54 G C -0.513 174.415 174.900 0.047 0.000 1.331 54 G CA -0.837 44.267 45.100 0.006 0.000 0.891 54 G HN 0.261 nan 8.290 nan 0.000 0.539 55 R N -0.787 119.738 120.500 0.041 0.000 2.537 55 R HA 0.293 4.625 4.340 -0.014 0.000 0.280 55 R C 0.384 176.704 176.300 0.034 0.000 1.058 55 R CA -0.348 55.777 56.100 0.041 0.000 1.057 55 R CB 0.295 30.626 30.300 0.051 0.000 0.973 55 R HN 0.411 nan 8.270 nan 0.000 0.438 56 F N 5.784 125.663 119.950 -0.118 0.000 2.580 56 F HA -0.028 4.488 4.527 -0.018 0.000 0.398 56 F C -1.026 174.736 175.800 -0.063 0.000 1.023 56 F CA -1.255 56.695 58.000 -0.085 0.000 1.188 56 F CB 0.601 39.533 39.000 -0.114 0.000 1.005 56 F HN 0.453 nan 8.300 nan 0.000 0.546 57 P HA -0.009 nan 4.420 nan 0.000 0.263 57 P C -0.715 176.451 177.300 -0.223 0.000 1.386 57 P CA 0.609 63.538 63.100 -0.286 0.000 0.797 57 P CB 0.091 31.615 31.700 -0.292 0.000 1.381 58 K N -0.530 119.774 120.400 -0.162 0.000 2.597 58 K HA 0.203 4.514 4.320 -0.014 0.000 0.282 58 K C -0.897 175.786 176.600 0.139 0.000 0.975 58 K CA -0.713 55.566 56.287 -0.013 0.000 0.867 58 K CB 1.974 34.456 32.500 -0.030 0.000 1.465 58 K HN -0.230 nan 8.250 nan 0.000 0.417 59 E N 1.178 121.432 120.200 0.090 0.000 2.398 59 E HA 0.166 4.507 4.350 -0.014 0.000 0.263 59 E C -1.137 175.518 176.600 0.092 0.000 1.046 59 E CA -0.197 56.249 56.400 0.077 0.000 0.908 59 E CB 0.947 30.671 29.700 0.041 0.000 0.963 59 E HN 0.245 nan 8.360 nan 0.000 0.431 60 V N 2.709 122.644 119.914 0.036 0.000 2.325 60 V HA 0.297 4.409 4.120 -0.014 0.000 0.280 60 V C 0.101 176.182 176.094 -0.022 0.000 1.016 60 V CA -0.457 61.834 62.300 -0.016 0.000 0.818 60 V CB 0.818 32.580 31.823 -0.102 0.000 1.019 60 V HN 0.764 nan 8.190 nan 0.000 0.434 61 E N 3.629 123.814 120.200 -0.025 0.000 2.227 61 E HA 0.646 4.987 4.350 -0.014 0.000 0.282 61 E C -0.675 175.905 176.600 -0.033 0.000 1.015 61 E CA -0.378 56.009 56.400 -0.021 0.000 0.823 61 E CB 1.868 31.556 29.700 -0.020 0.000 1.081 61 E HN 0.544 nan 8.360 nan 0.000 0.396 62 V N 0.731 120.632 119.914 -0.021 0.000 2.448 62 V HA 0.791 4.902 4.120 -0.014 0.000 0.295 62 V C 0.035 176.117 176.094 -0.021 0.000 1.025 62 V CA -0.226 62.059 62.300 -0.026 0.000 0.859 62 V CB 1.358 33.173 31.823 -0.014 0.000 0.988 62 V HN 1.155 nan 8.190 nan 0.000 0.431 63 A N 3.774 126.577 122.820 -0.029 0.000 2.855 63 A HA 0.790 5.102 4.320 -0.014 0.000 0.313 63 A C 0.507 178.074 177.584 -0.028 0.000 1.173 63 A CA 0.296 52.319 52.037 -0.023 0.000 0.753 63 A CB 0.502 19.489 19.000 -0.020 0.000 1.200 63 A HN 1.893 nan 8.150 nan 0.000 0.442 64 G N 2.014 110.799 108.800 -0.026 0.000 2.669 64 G HA2 -0.162 3.789 3.960 -0.014 0.000 0.250 64 G HA3 -0.162 3.789 3.960 -0.014 0.000 0.250 64 G C -0.035 174.839 174.900 -0.043 0.000 1.247 64 G CA 0.570 45.653 45.100 -0.029 0.000 0.958 64 G HN 1.341 nan 8.290 nan 0.000 0.559 65 D N 0.960 121.324 120.400 -0.059 0.000 2.755 65 D HA 0.524 5.155 4.640 -0.014 0.000 0.257 65 D C 0.358 176.587 176.300 -0.118 0.000 1.291 65 D CA 0.419 54.365 54.000 -0.091 0.000 0.836 65 D CB 0.404 41.145 40.800 -0.098 0.000 1.059 65 D HN 0.495 nan 8.370 nan 0.000 0.486 66 T N 0.292 114.791 114.554 -0.092 0.000 2.903 66 T HA 0.531 4.872 4.350 -0.014 0.000 0.299 66 T C -0.923 173.724 174.700 -0.090 0.000 1.093 66 T CA -0.660 61.385 62.100 -0.092 0.000 1.002 66 T CB 1.856 70.684 68.868 -0.066 0.000 1.127 66 T HN -0.031 nan 8.240 nan 0.000 0.488 67 I N 2.347 122.854 120.570 -0.104 0.000 2.533 67 I HA 0.438 4.599 4.170 -0.014 0.000 0.290 67 I C -0.817 175.226 176.117 -0.123 0.000 1.056 67 I CA -0.715 60.520 61.300 -0.109 0.000 1.057 67 I CB 2.077 39.996 38.000 -0.136 0.000 1.240 67 I HN 0.605 nan 8.210 nan 0.000 0.423 68 D N 5.205 125.535 120.400 -0.117 0.000 2.492 68 D HA 0.354 4.985 4.640 -0.014 0.000 0.248 68 D C 0.485 176.697 176.300 -0.146 0.000 1.101 68 D CA -0.157 53.749 54.000 -0.157 0.000 0.840 68 D CB 2.534 43.271 40.800 -0.105 0.000 1.209 68 D HN 0.360 nan 8.370 nan 0.000 0.524 69 V N 1.445 121.218 119.914 -0.235 0.000 3.427 69 V HA 0.603 4.714 4.120 -0.014 0.000 0.305 69 V C 0.954 177.006 176.094 -0.070 0.000 1.412 69 V CA 0.785 63.029 62.300 -0.092 0.000 1.086 69 V CB 0.641 32.485 31.823 0.034 0.000 0.964 69 V HN 0.688 nan 8.190 nan 0.000 0.439 70 G N 1.047 109.755 108.800 -0.153 0.000 3.468 70 G HA2 -0.127 3.824 3.960 -0.014 0.000 0.219 70 G HA3 -0.127 3.824 3.960 -0.014 0.000 0.219 70 G C 0.345 175.267 174.900 0.037 0.000 0.968 70 G CA 0.403 45.496 45.100 -0.012 0.000 0.851 70 G HN 0.841 nan 8.290 nan 0.000 0.524 71 Y N 0.579 120.898 120.300 0.032 0.000 2.588 71 Y HA 0.575 5.117 4.550 -0.013 0.000 0.247 71 Y C 0.710 176.619 175.900 0.015 0.000 1.157 71 Y CA -0.902 57.210 58.100 0.020 0.000 1.215 71 Y CB 0.331 38.802 38.460 0.019 0.000 1.245 71 Y HN 1.232 nan 8.280 nan 0.000 0.534 72 G N 0.325 109.109 108.800 -0.027 0.000 2.357 72 G HA2 0.102 4.053 3.960 -0.014 0.000 0.643 72 G HA3 0.102 4.053 3.960 -0.014 0.000 0.643 72 G C -3.392 171.468 174.900 -0.067 0.000 1.358 72 G CA -1.232 43.877 45.100 0.014 0.000 0.986 72 G HN -0.055 nan 8.290 nan 0.000 0.620 73 P HA 0.474 nan 4.420 nan 0.000 0.271 73 P C -0.126 177.157 177.300 -0.029 0.000 1.216 73 P CA -0.050 63.023 63.100 -0.046 0.000 0.771 73 P CB 0.540 32.227 31.700 -0.021 0.000 0.864 74 I N 2.623 123.155 120.570 -0.064 0.000 2.362 74 I HA 0.296 4.457 4.170 -0.014 0.000 0.289 74 I C 0.630 176.706 176.117 -0.068 0.000 0.994 74 I CA -1.076 60.202 61.300 -0.036 0.000 1.158 74 I CB 1.349 39.320 38.000 -0.049 0.000 1.315 74 I HN 0.116 nan 8.210 nan 0.000 0.451 75 K N 5.037 125.412 120.400 -0.041 0.000 2.379 75 K HA 0.349 4.661 4.320 -0.014 0.000 0.284 75 K C -0.969 175.487 176.600 -0.240 0.000 1.044 75 K CA -0.005 56.209 56.287 -0.120 0.000 0.974 75 K CB 0.675 33.166 32.500 -0.015 0.000 0.962 75 K HN 0.380 nan 8.250 nan 0.000 0.474 76 V N 5.106 124.798 119.914 -0.369 0.000 2.495 76 V HA 0.345 4.456 4.120 -0.014 0.000 0.298 76 V C -0.567 175.262 176.094 -0.441 0.000 1.031 76 V CA -0.839 61.264 62.300 -0.328 0.000 0.871 76 V CB 1.329 33.016 31.823 -0.227 0.000 0.988 76 V HN 0.833 nan 8.190 nan 0.000 0.432 77 H N 1.908 120.978 119.070 -0.001 0.000 2.737 77 H HA 0.844 5.392 4.556 -0.014 0.000 0.358 77 H C 0.085 175.416 175.328 0.006 0.000 1.187 77 H CA -0.359 55.691 56.048 0.003 0.000 1.221 77 H CB 1.964 31.727 29.762 0.002 0.000 1.799 77 H HN 0.745 nan 8.280 nan 0.000 0.568 78 A N 1.258 124.166 122.820 0.146 0.000 3.292 78 A HA 0.383 4.694 4.320 -0.014 0.000 0.231 78 A C -1.247 176.375 177.584 0.064 0.000 0.952 78 A CA -0.285 51.804 52.037 0.088 0.000 1.044 78 A CB -0.230 18.804 19.000 0.057 0.000 1.236 78 A HN 0.296 nan 8.150 nan 0.000 0.525 79 V N 0.671 120.617 119.914 0.052 0.000 2.357 79 V HA 0.304 4.416 4.120 -0.014 0.000 0.284 79 V C 1.447 177.553 176.094 0.019 0.000 1.018 79 V CA -0.441 61.856 62.300 -0.004 0.000 0.841 79 V CB 1.106 32.868 31.823 -0.102 0.000 0.991 79 V HN 0.781 nan 8.190 nan 0.000 0.437 80 R N 3.124 123.644 120.500 0.034 0.000 2.081 80 R HA -0.092 4.240 4.340 -0.014 0.000 0.235 80 R C 1.038 177.389 176.300 0.086 0.000 1.131 80 R CA 1.271 57.422 56.100 0.086 0.000 0.960 80 R CB 0.103 30.446 30.300 0.071 0.000 0.856 80 R HN 0.774 nan 8.270 nan 0.000 0.436 81 N N 0.368 119.053 118.700 -0.024 0.000 2.444 81 N HA 0.077 4.808 4.740 -0.014 0.000 0.271 81 N C -2.011 173.336 175.510 -0.271 0.000 1.069 81 N CA -1.836 51.141 53.050 -0.122 0.000 0.965 81 N CB 1.567 39.986 38.487 -0.113 0.000 1.092 81 N HN -0.115 nan 8.380 nan 0.000 0.476 82 P HA -0.012 nan 4.420 nan 0.000 0.237 82 P C 0.373 177.347 177.300 -0.543 0.000 1.178 82 P CA 0.512 63.245 63.100 -0.612 0.000 0.766 82 P CB 0.202 31.282 31.700 -1.033 0.000 0.876 83 A N 0.892 123.473 122.820 -0.397 0.000 2.016 83 A HA -0.082 4.230 4.320 -0.014 0.000 0.217 83 A C 1.731 179.144 177.584 -0.284 0.000 1.162 83 A CA 0.789 52.649 52.037 -0.294 0.000 0.662 83 A CB -0.707 18.167 19.000 -0.209 0.000 0.812 83 A HN 0.206 nan 8.150 nan 0.000 0.450 84 E N -0.125 119.896 120.200 -0.300 0.000 2.403 84 E HA 0.241 4.583 4.350 -0.014 0.000 0.187 84 E C -0.681 175.678 176.600 -0.403 0.000 1.073 84 E CA -0.296 55.935 56.400 -0.281 0.000 0.888 84 E CB -0.083 29.493 29.700 -0.207 0.000 1.035 84 E HN 0.511 nan 8.360 nan 0.000 0.471 85 L N 2.044 122.895 121.223 -0.620 0.000 2.379 85 L HA 0.245 4.577 4.340 -0.014 0.000 0.269 85 L C -1.799 174.608 176.870 -0.773 0.000 1.084 85 L CA -2.099 52.163 54.840 -0.963 0.000 0.802 85 L CB 0.724 41.718 42.059 -1.775 0.000 1.175 85 L HN -0.133 nan 8.230 nan 0.000 0.448 86 P HA 0.017 nan 4.420 nan 0.000 0.220 86 P C 0.527 177.876 177.300 0.082 0.000 1.793 86 P CA 0.062 63.029 63.100 -0.221 0.000 0.917 86 P CB -0.251 31.357 31.700 -0.153 0.000 1.755 87 W N 1.010 122.278 121.300 -0.054 0.000 2.363 87 W HA -0.200 4.451 4.660 -0.015 0.000 0.296 87 W C 2.549 179.066 176.519 -0.004 0.000 1.212 87 W CA 0.789 58.124 57.345 -0.015 0.000 1.260 87 W CB -0.557 28.908 29.460 0.009 0.000 1.131 87 W HN 0.088 nan 8.180 nan 0.000 0.530 88 K N 1.224 121.760 120.400 0.227 0.000 2.001 88 K HA -0.193 4.118 4.320 -0.014 0.000 0.208 88 K C 1.362 178.024 176.600 0.103 0.000 1.048 88 K CA 1.920 58.284 56.287 0.130 0.000 0.932 88 K CB -1.136 31.412 32.500 0.079 0.000 0.715 88 K HN 0.174 nan 8.250 nan 0.000 0.437 89 E N 0.767 121.024 120.200 0.095 0.000 2.049 89 E HA -0.152 4.190 4.350 -0.014 0.000 0.198 89 E C 1.968 178.627 176.600 0.098 0.000 1.007 89 E CA 1.720 58.169 56.400 0.081 0.000 0.809 89 E CB -0.200 29.541 29.700 0.069 0.000 0.749 89 E HN 0.765 nan 8.360 nan 0.000 0.450 90 E N 0.144 120.432 120.200 0.146 0.000 2.511 90 E HA -0.027 4.314 4.350 -0.014 0.000 0.196 90 E C -0.311 176.346 176.600 0.096 0.000 1.066 90 E CA 0.048 56.535 56.400 0.145 0.000 0.871 90 E CB -0.142 29.697 29.700 0.233 0.000 0.863 90 E HN 0.124 nan 8.360 nan 0.000 0.520 91 N N 0.279 119.030 118.700 0.086 0.000 2.708 91 N HA -0.165 4.567 4.740 -0.014 0.000 0.255 91 N C -1.376 174.136 175.510 0.004 0.000 1.046 91 N CA 0.205 53.282 53.050 0.044 0.000 0.715 91 N CB -1.087 37.417 38.487 0.028 0.000 0.895 91 N HN -0.084 nan 8.380 nan 0.000 0.545 92 V N 1.250 121.157 119.914 -0.012 0.000 2.415 92 V HA 0.062 4.173 4.120 -0.014 0.000 0.267 92 V C 1.302 177.330 176.094 -0.110 0.000 1.042 92 V CA -0.250 61.969 62.300 -0.135 0.000 1.000 92 V CB 1.180 32.788 31.823 -0.358 0.000 1.015 92 V HN 0.302 nan 8.190 nan 0.000 0.478 93 D N 3.876 124.212 120.400 -0.107 0.000 2.097 93 D HA 0.042 4.674 4.640 -0.014 0.000 0.197 93 D C 0.489 176.723 176.300 -0.111 0.000 0.984 93 D CA 1.636 55.584 54.000 -0.086 0.000 0.826 93 D CB 0.261 41.015 40.800 -0.076 0.000 0.973 93 D HN 0.512 nan 8.370 nan 0.000 0.460 94 I N 0.088 120.558 120.570 -0.167 0.000 2.548 94 I HA 0.390 4.551 4.170 -0.014 0.000 0.287 94 I C -0.908 175.036 176.117 -0.288 0.000 1.103 94 I CA -1.051 60.141 61.300 -0.179 0.000 1.049 94 I CB 2.235 40.156 38.000 -0.133 0.000 1.232 94 I HN -0.190 nan 8.210 nan 0.000 0.429 95 A N 7.560 130.174 122.820 -0.342 0.000 2.331 95 A HA 0.754 5.065 4.320 -0.014 0.000 0.283 95 A C -0.503 176.882 177.584 -0.332 0.000 1.142 95 A CA -0.301 51.444 52.037 -0.486 0.000 0.812 95 A CB 0.436 19.038 19.000 -0.664 0.000 1.074 95 A HN 0.710 nan 8.150 nan 0.000 0.497 96 L N 2.138 123.200 121.223 -0.268 0.000 2.276 96 L HA 0.368 4.700 4.340 -0.014 0.000 0.286 96 L C -0.022 176.802 176.870 -0.077 0.000 1.024 96 L CA -0.623 54.138 54.840 -0.133 0.000 0.826 96 L CB 1.250 43.264 42.059 -0.074 0.000 1.211 96 L HN 0.738 nan 8.230 nan 0.000 0.422 97 E N 2.546 122.731 120.200 -0.025 0.000 2.044 97 E HA 0.206 4.547 4.350 -0.014 0.000 0.282 97 E C -0.397 176.311 176.600 0.180 0.000 1.031 97 E CA -0.335 56.136 56.400 0.118 0.000 0.824 97 E CB 0.716 30.537 29.700 0.201 0.000 1.076 97 E HN 0.608 nan 8.360 nan 0.000 0.395 98 C N 3.035 122.458 119.300 0.207 0.000 3.240 98 C HA 0.130 4.581 4.460 -0.014 0.000 0.271 98 C C 1.754 176.842 174.990 0.163 0.000 1.534 98 C CA 0.303 59.427 59.018 0.176 0.000 1.796 98 C CB -1.088 26.751 27.740 0.164 0.000 2.892 98 C HN 0.833 nan 8.230 nan 0.000 0.566 99 T N -2.089 112.576 114.554 0.186 0.000 2.985 99 T HA 0.222 4.563 4.350 -0.014 0.000 0.266 99 T C 1.814 176.517 174.700 0.005 0.000 1.076 99 T CA 1.689 63.848 62.100 0.099 0.000 1.135 99 T CB -0.205 68.694 68.868 0.051 0.000 0.890 99 T HN 1.064 nan 8.240 nan 0.000 0.480 100 G N 0.678 109.485 108.800 0.012 0.000 2.176 100 G HA2 -0.194 3.757 3.960 -0.014 0.000 0.253 100 G HA3 -0.194 3.757 3.960 -0.014 0.000 0.253 100 G C 0.471 175.316 174.900 -0.092 0.000 0.979 100 G CA 0.270 45.359 45.100 -0.018 0.000 0.641 100 G HN 0.565 nan 8.290 nan 0.000 0.530 101 I N -0.718 119.710 120.570 -0.237 0.000 4.240 101 I HA 0.452 4.613 4.170 -0.014 0.000 0.331 101 I C 0.145 175.962 176.117 -0.499 0.000 1.381 101 I CA -0.158 60.888 61.300 -0.424 0.000 1.136 101 I CB 0.475 38.122 38.000 -0.588 0.000 1.137 101 I HN 0.070 nan 8.210 nan 0.000 0.411 102 F N -0.263 119.735 119.950 0.079 0.000 2.818 102 F HA 0.232 4.750 4.527 -0.015 0.000 0.369 102 F C 1.863 177.718 175.800 0.092 0.000 1.327 102 F CA -0.298 57.752 58.000 0.084 0.000 1.211 102 F CB -0.719 38.349 39.000 0.113 0.000 1.036 102 F HN -0.087 nan 8.300 nan 0.000 0.510 103 T N -3.896 110.766 114.554 0.180 0.000 2.942 103 T HA -0.042 4.300 4.350 -0.014 0.000 0.265 103 T C 1.308 176.082 174.700 0.124 0.000 1.062 103 T CA 0.635 62.819 62.100 0.140 0.000 1.139 103 T CB -0.237 68.683 68.868 0.087 0.000 0.883 103 T HN 0.210 nan 8.240 nan 0.000 0.468 104 S N 1.577 117.347 115.700 0.117 0.000 2.571 104 S HA -0.048 4.413 4.470 -0.014 0.000 0.298 104 S C 1.463 176.126 174.600 0.105 0.000 1.280 104 S CA -0.100 58.159 58.200 0.098 0.000 1.052 104 S CB 0.536 63.793 63.200 0.096 0.000 0.799 104 S HN 0.680 nan 8.310 nan 0.000 0.501 105 R N 2.628 123.177 120.500 0.081 0.000 2.148 105 R HA -0.068 4.263 4.340 -0.014 0.000 0.227 105 R C 1.237 177.583 176.300 0.075 0.000 1.103 105 R CA 2.012 58.159 56.100 0.079 0.000 0.983 105 R CB -0.362 29.975 30.300 0.062 0.000 0.874 105 R HN 0.864 nan 8.270 nan 0.000 0.451 106 D N -0.343 120.097 120.400 0.066 0.000 2.355 106 D HA -0.085 4.547 4.640 -0.014 0.000 0.218 106 D C 1.071 177.401 176.300 0.050 0.000 1.004 106 D CA 0.463 54.494 54.000 0.051 0.000 0.880 106 D CB 0.169 40.995 40.800 0.043 0.000 0.911 106 D HN 0.246 nan 8.370 nan 0.000 0.528 107 K N 0.713 121.163 120.400 0.084 0.000 2.202 107 K HA 0.200 4.511 4.320 -0.014 0.000 0.201 107 K C 2.207 178.847 176.600 0.067 0.000 1.051 107 K CA 0.781 57.126 56.287 0.097 0.000 0.977 107 K CB 0.105 32.734 32.500 0.217 0.000 0.792 107 K HN 0.051 nan 8.250 nan 0.000 0.469 108 A N 1.037 123.944 122.820 0.145 0.000 1.933 108 A HA -0.078 4.233 4.320 -0.014 0.000 0.218 108 A C 2.251 179.934 177.584 0.164 0.000 1.175 108 A CA 1.747 53.906 52.037 0.203 0.000 0.628 108 A CB -0.793 18.327 19.000 0.200 0.000 0.814 108 A HN 0.315 nan 8.150 nan 0.000 0.444 109 A N -0.118 122.758 122.820 0.093 0.000 2.139 109 A HA -0.078 4.233 4.320 -0.014 0.000 0.221 109 A C 1.950 179.551 177.584 0.028 0.000 1.159 109 A CA 1.356 53.434 52.037 0.068 0.000 0.662 109 A CB -0.675 18.353 19.000 0.047 0.000 0.796 109 A HN 0.520 nan 8.150 nan 0.000 0.463 110 L N -1.241 119.949 121.223 -0.055 0.000 2.353 110 L HA -0.170 4.162 4.340 -0.014 0.000 0.220 110 L C 2.245 179.021 176.870 -0.156 0.000 1.133 110 L CA 0.812 55.556 54.840 -0.159 0.000 0.798 110 L CB -0.705 41.164 42.059 -0.316 0.000 0.922 110 L HN 0.501 nan 8.230 nan 0.000 0.445 111 H N -0.130 118.969 119.070 0.049 0.000 2.462 111 H HA -0.014 4.533 4.556 -0.015 0.000 0.292 111 H C 2.259 177.716 175.328 0.215 0.000 1.049 111 H CA 1.104 57.276 56.048 0.208 0.000 1.334 111 H CB 0.272 30.176 29.762 0.236 0.000 1.404 111 H HN 0.365 nan 8.280 nan 0.000 0.544 112 L N 0.311 121.658 121.223 0.207 0.000 2.095 112 L HA -0.071 4.261 4.340 -0.014 0.000 0.204 112 L C 2.432 179.355 176.870 0.089 0.000 1.080 112 L CA 0.877 55.798 54.840 0.136 0.000 0.759 112 L CB -0.376 41.736 42.059 0.088 0.000 0.914 112 L HN 0.092 nan 8.230 nan 0.000 0.439 113 E N 0.718 120.943 120.200 0.041 0.000 2.130 113 E HA -0.264 4.077 4.350 -0.014 0.000 0.196 113 E C 2.146 178.742 176.600 -0.007 0.000 0.998 113 E CA 1.471 57.871 56.400 -0.001 0.000 0.806 113 E CB -0.164 29.511 29.700 -0.042 0.000 0.738 113 E HN 0.540 nan 8.360 nan 0.000 0.459 114 A N -0.505 122.312 122.820 -0.005 0.000 2.208 114 A HA 0.221 4.532 4.320 -0.014 0.000 0.209 114 A C 1.714 179.344 177.584 0.076 0.000 1.161 114 A CA 1.140 53.138 52.037 -0.065 0.000 0.782 114 A CB 0.270 19.108 19.000 -0.270 0.000 0.816 114 A HN 0.379 nan 8.150 nan 0.000 0.477 115 G N -2.365 106.544 108.800 0.183 0.000 2.367 115 G HA2 0.222 4.173 3.960 -0.014 0.000 0.181 115 G HA3 0.222 4.173 3.960 -0.014 0.000 0.181 115 G C 0.486 175.515 174.900 0.214 0.000 1.000 115 G CA 0.024 45.239 45.100 0.193 0.000 0.693 115 G HN 1.344 nan 8.290 nan 0.000 0.480 116 A N 0.492 123.484 122.820 0.287 0.000 2.448 116 A HA 0.618 4.929 4.320 -0.014 0.000 0.239 116 A C 1.246 178.866 177.584 0.060 0.000 1.080 116 A CA 1.109 53.196 52.037 0.084 0.000 0.779 116 A CB 0.280 19.258 19.000 -0.037 0.000 1.026 116 A HN 0.386 nan 8.150 nan 0.000 0.499 117 K N 0.227 120.630 120.400 0.005 0.000 2.356 117 K HA 0.132 4.443 4.320 -0.014 0.000 0.195 117 K C 0.160 176.764 176.600 0.007 0.000 1.037 117 K CA 0.435 56.729 56.287 0.011 0.000 1.014 117 K CB 0.211 32.709 32.500 -0.003 0.000 0.815 117 K HN 0.539 nan 8.250 nan 0.000 0.507 118 R N 0.248 120.741 120.500 -0.012 0.000 2.752 118 R HA 0.461 4.793 4.340 -0.014 0.000 0.271 118 R C -1.344 174.940 176.300 -0.027 0.000 1.026 118 R CA -0.752 55.344 56.100 -0.007 0.000 0.901 118 R CB 1.966 32.257 30.300 -0.015 0.000 1.243 118 R HN -0.201 nan 8.270 nan 0.000 0.463 119 V N 1.952 121.861 119.914 -0.009 0.000 2.760 119 V HA 0.588 4.699 4.120 -0.014 0.000 0.309 119 V C -0.389 175.695 176.094 -0.017 0.000 1.077 119 V CA -0.740 61.546 62.300 -0.023 0.000 0.910 119 V CB 2.525 34.375 31.823 0.045 0.000 1.008 119 V HN 0.554 nan 8.190 nan 0.000 0.424 120 I N 3.672 124.218 120.570 -0.040 0.000 2.466 120 I HA 0.508 4.670 4.170 -0.014 0.000 0.289 120 I C -0.635 175.490 176.117 0.014 0.000 1.026 120 I CA -0.939 60.350 61.300 -0.018 0.000 1.078 120 I CB 2.257 40.229 38.000 -0.047 0.000 1.249 120 I HN 0.289 nan 8.210 nan 0.000 0.429 121 V N 4.463 124.409 119.914 0.053 0.000 2.439 121 V HA 0.123 4.235 4.120 -0.014 0.000 0.282 121 V C 0.975 177.153 176.094 0.140 0.000 1.039 121 V CA -0.409 61.950 62.300 0.100 0.000 0.913 121 V CB 1.727 33.616 31.823 0.111 0.000 0.983 121 V HN 0.911 nan 8.190 nan 0.000 0.460 122 S N 2.652 118.463 115.700 0.185 0.000 2.871 122 S HA 0.612 5.074 4.470 -0.014 0.000 0.254 122 S C 0.178 174.968 174.600 0.316 0.000 1.088 122 S CA 0.247 58.650 58.200 0.338 0.000 1.166 122 S CB -0.309 63.084 63.200 0.321 0.000 0.826 122 S HN 1.309 nan 8.310 nan 0.000 0.471 123 A N 0.703 123.661 122.820 0.229 0.000 2.483 123 A HA 0.732 5.044 4.320 -0.014 0.000 0.294 123 A C -3.376 174.273 177.584 0.109 0.000 1.077 123 A CA -1.562 50.548 52.037 0.121 0.000 0.633 123 A CB -0.072 18.962 19.000 0.058 0.000 1.318 123 A HN 0.249 nan 8.150 nan 0.000 0.455 124 P HA 0.433 nan 4.420 nan 0.000 0.268 124 P C -0.651 176.682 177.300 0.056 0.000 1.204 124 P CA 0.434 63.566 63.100 0.054 0.000 0.768 124 P CB 0.945 32.664 31.700 0.032 0.000 0.842 125 A N 2.469 125.321 122.820 0.053 0.000 2.311 125 A HA 0.361 4.673 4.320 -0.014 0.000 0.306 125 A C -0.469 177.142 177.584 0.045 0.000 1.189 125 A CA -0.523 51.549 52.037 0.058 0.000 0.791 125 A CB 0.319 19.359 19.000 0.066 0.000 1.172 125 A HN 0.413 nan 8.150 nan 0.000 0.481 126 D N 2.331 122.759 120.400 0.046 0.000 2.382 126 D HA 0.392 5.024 4.640 -0.014 0.000 0.259 126 D C 1.332 177.655 176.300 0.039 0.000 1.224 126 D CA 1.879 55.902 54.000 0.038 0.000 0.894 126 D CB 0.279 41.102 40.800 0.038 0.000 1.127 126 D HN 1.325 nan 8.370 nan 0.000 0.487 127 G N 2.641 111.460 108.800 0.032 0.000 2.141 127 G HA2 -0.114 3.837 3.960 -0.014 0.000 0.231 127 G HA3 -0.114 3.837 3.960 -0.014 0.000 0.231 127 G C 0.486 175.405 174.900 0.033 0.000 0.984 127 G CA 0.142 45.261 45.100 0.032 0.000 0.660 127 G HN 0.921 nan 8.290 nan 0.000 0.525 128 A N 0.146 122.982 122.820 0.027 0.000 2.498 128 A HA 0.490 4.802 4.320 -0.014 0.000 0.239 128 A C 1.377 178.967 177.584 0.010 0.000 1.068 128 A CA 0.931 52.980 52.037 0.021 0.000 0.766 128 A CB 0.292 19.297 19.000 0.009 0.000 1.003 128 A HN 0.213 nan 8.150 nan 0.000 0.497 129 D N -0.439 119.974 120.400 0.021 0.000 2.149 129 D HA 0.015 4.647 4.640 -0.014 0.000 0.198 129 D C 0.232 176.483 176.300 -0.081 0.000 0.990 129 D CA 1.700 55.733 54.000 0.055 0.000 0.839 129 D CB -0.178 40.711 40.800 0.148 0.000 0.948 129 D HN 0.353 nan 8.370 nan 0.000 0.460 130 L N -1.253 119.851 121.223 -0.199 0.000 2.556 130 L HA 0.300 4.632 4.340 -0.014 0.000 0.257 130 L C -1.355 175.422 176.870 -0.154 0.000 0.955 130 L CA -0.341 54.324 54.840 -0.290 0.000 0.850 130 L CB 2.415 44.050 42.059 -0.706 0.000 1.398 130 L HN -0.341 nan 8.230 nan 0.000 0.412 131 T N 2.866 117.357 114.554 -0.105 0.000 2.794 131 T HA 0.737 5.079 4.350 -0.014 0.000 0.280 131 T C -0.912 173.754 174.700 -0.057 0.000 0.987 131 T CA -0.384 61.682 62.100 -0.055 0.000 0.993 131 T CB 1.407 70.259 68.868 -0.025 0.000 0.939 131 T HN 0.357 nan 8.240 nan 0.000 0.449 132 V N 3.749 123.641 119.914 -0.037 0.000 2.540 132 V HA 0.471 4.583 4.120 -0.014 0.000 0.302 132 V C -0.350 175.739 176.094 -0.009 0.000 1.035 132 V CA -0.821 61.460 62.300 -0.032 0.000 0.873 132 V CB 2.115 33.923 31.823 -0.026 0.000 0.992 132 V HN 0.684 nan 8.190 nan 0.000 0.428 133 V N 4.915 124.820 119.914 -0.015 0.000 2.328 133 V HA 0.303 4.415 4.120 -0.014 0.000 0.278 133 V C -0.419 175.679 176.094 0.005 0.000 1.021 133 V CA -0.729 61.572 62.300 0.001 0.000 0.838 133 V CB 1.072 32.887 31.823 -0.013 0.000 0.999 133 V HN 0.767 nan 8.190 nan 0.000 0.447 134 Y N 4.052 124.305 120.300 -0.078 0.000 2.597 134 Y HA 0.386 4.928 4.550 -0.014 0.000 0.336 134 Y C 1.441 177.309 175.900 -0.054 0.000 1.216 134 Y CA 1.827 59.882 58.100 -0.075 0.000 1.463 134 Y CB 0.881 39.282 38.460 -0.099 0.000 1.303 134 Y HN 0.907 nan 8.280 nan 0.000 0.576 135 G N 2.494 110.940 108.800 -0.590 0.000 2.225 135 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.254 135 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.254 135 G C 0.502 175.283 174.900 -0.198 0.000 0.988 135 G CA 0.555 45.462 45.100 -0.320 0.000 0.625 135 G HN 0.698 nan 8.290 nan 0.000 0.527 136 V N 0.684 120.497 119.914 -0.169 0.000 2.911 136 V HA 0.219 4.330 4.120 -0.014 0.000 0.237 136 V C 1.468 177.492 176.094 -0.117 0.000 1.156 136 V CA 1.799 64.030 62.300 -0.114 0.000 1.180 136 V CB 0.346 32.124 31.823 -0.075 0.000 0.932 136 V HN 0.720 nan 8.190 nan 0.000 0.483 137 N N 0.151 118.776 118.700 -0.124 0.000 2.301 137 N HA 0.013 4.745 4.740 -0.014 0.000 0.247 137 N C 0.548 175.996 175.510 -0.104 0.000 1.347 137 N CA 0.462 53.452 53.050 -0.100 0.000 0.844 137 N CB -1.353 37.093 38.487 -0.069 0.000 1.332 137 N HN 0.596 nan 8.380 nan 0.000 0.494 138 N N 0.671 119.274 118.700 -0.162 0.000 2.443 138 N HA -0.209 4.522 4.740 -0.014 0.000 0.184 138 N C 1.056 176.516 175.510 -0.084 0.000 1.037 138 N CA 1.186 54.160 53.050 -0.126 0.000 0.896 138 N CB -0.130 38.230 38.487 -0.211 0.000 0.959 138 N HN 0.200 nan 8.380 nan 0.000 0.442 139 D N 1.248 121.588 120.400 -0.101 0.000 2.265 139 D HA -0.199 4.433 4.640 -0.014 0.000 0.208 139 D C 0.961 177.250 176.300 -0.017 0.000 0.977 139 D CA 1.070 55.035 54.000 -0.058 0.000 0.871 139 D CB -0.153 40.606 40.800 -0.068 0.000 0.925 139 D HN 0.181 nan 8.370 nan 0.000 0.485 140 K N 0.186 120.582 120.400 -0.007 0.000 2.487 140 K HA 0.187 4.499 4.320 -0.014 0.000 0.192 140 K C 0.659 177.334 176.600 0.123 0.000 1.027 140 K CA -0.246 56.066 56.287 0.041 0.000 1.054 140 K CB -0.014 32.502 32.500 0.027 0.000 0.824 140 K HN 0.322 nan 8.250 nan 0.000 0.510 141 L N 2.021 123.304 121.223 0.101 0.000 2.380 141 L HA 0.077 4.409 4.340 -0.014 0.000 0.273 141 L C 0.866 177.822 176.870 0.143 0.000 1.138 141 L CA -0.028 54.937 54.840 0.207 0.000 0.832 141 L CB 0.683 42.814 42.059 0.119 0.000 1.124 141 L HN 0.124 nan 8.230 nan 0.000 0.454 142 T N -1.330 113.296 114.554 0.121 0.000 2.907 142 T HA 0.451 4.792 4.350 -0.014 0.000 0.290 142 T C 0.797 175.452 174.700 -0.075 0.000 1.066 142 T CA -0.268 61.792 62.100 -0.067 0.000 1.012 142 T CB 1.640 70.370 68.868 -0.230 0.000 1.184 142 T HN 0.470 nan 8.240 nan 0.000 0.522 143 K N -0.023 120.334 120.400 -0.072 0.000 2.442 143 K HA -0.061 4.250 4.320 -0.014 0.000 0.199 143 K C 1.257 177.816 176.600 -0.068 0.000 1.044 143 K CA 1.929 58.186 56.287 -0.050 0.000 0.941 143 K CB -1.223 31.253 32.500 -0.040 0.000 0.759 143 K HN 0.759 nan 8.250 nan 0.000 0.472 144 D N -0.971 119.337 120.400 -0.152 0.000 2.354 144 D HA 0.101 4.732 4.640 -0.014 0.000 0.209 144 D C -0.301 175.949 176.300 -0.084 0.000 1.015 144 D CA -0.010 53.908 54.000 -0.137 0.000 0.867 144 D CB -0.036 40.661 40.800 -0.172 0.000 0.933 144 D HN 0.763 nan 8.370 nan 0.000 0.520 145 H N 0.153 119.224 119.070 0.001 0.000 2.819 145 H HA 0.162 4.710 4.556 -0.014 0.000 0.303 145 H C 0.493 175.824 175.328 0.004 0.000 1.058 145 H CA -0.415 55.636 56.048 0.004 0.000 1.471 145 H CB 1.327 31.090 29.762 0.002 0.000 1.480 145 H HN -0.100 nan 8.280 nan 0.000 0.517 146 L N 3.426 124.732 121.223 0.138 0.000 2.685 146 L HA 0.161 4.493 4.340 -0.014 0.000 0.235 146 L C -0.281 176.627 176.870 0.063 0.000 1.070 146 L CA 0.485 55.372 54.840 0.078 0.000 0.888 146 L CB 1.246 43.341 42.059 0.060 0.000 1.203 146 L HN 0.365 nan 8.230 nan 0.000 0.499 147 V N 2.251 122.204 119.914 0.066 0.000 2.443 147 V HA 0.355 4.467 4.120 -0.014 0.000 0.272 147 V C -0.181 175.934 176.094 0.035 0.000 1.002 147 V CA -0.688 61.644 62.300 0.053 0.000 0.840 147 V CB 1.388 33.250 31.823 0.064 0.000 1.042 147 V HN 0.119 nan 8.190 nan 0.000 0.446 148 I N 0.907 121.487 120.570 0.015 0.000 2.924 148 I HA 0.885 5.046 4.170 -0.014 0.000 0.316 148 I C 0.081 176.200 176.117 0.003 0.000 1.014 148 I CA -0.373 60.918 61.300 -0.015 0.000 1.106 148 I CB 2.251 40.222 38.000 -0.048 0.000 1.311 148 I HN 0.483 nan 8.210 nan 0.000 0.502 149 S N 1.820 117.518 115.700 -0.002 0.000 2.472 149 S HA 0.289 4.750 4.470 -0.014 0.000 0.303 149 S C 0.101 174.715 174.600 0.024 0.000 1.099 149 S CA -0.807 57.410 58.200 0.029 0.000 1.077 149 S CB 1.158 64.380 63.200 0.037 0.000 1.031 149 S HN 0.846 nan 8.310 nan 0.000 0.487 150 N N 2.652 121.385 118.700 0.054 0.000 2.314 150 N HA 0.261 4.992 4.740 -0.014 0.000 0.200 150 N C 0.691 176.277 175.510 0.127 0.000 1.135 150 N CA 0.529 53.587 53.050 0.014 0.000 0.835 150 N CB -0.168 38.240 38.487 -0.132 0.000 0.989 150 N HN 0.945 nan 8.380 nan 0.000 0.478 151 A N 0.293 123.199 122.820 0.145 0.000 6.225 151 A HA -0.223 4.088 4.320 -0.014 0.000 0.246 151 A C 0.155 177.896 177.584 0.261 0.000 2.218 151 A CA 0.600 52.727 52.037 0.150 0.000 0.703 151 A CB -1.818 17.243 19.000 0.102 0.000 0.991 151 A HN 0.552 nan 8.150 nan 0.000 0.360 152 S N -1.482 114.321 115.700 0.171 0.000 2.704 152 S HA 0.533 4.994 4.470 -0.014 0.000 0.305 152 S C 1.466 176.137 174.600 0.118 0.000 1.107 152 S CA 0.291 58.530 58.200 0.065 0.000 0.993 152 S CB 0.965 64.160 63.200 -0.008 0.000 1.110 152 S HN 2.467 nan 8.310 nan 0.000 0.534 153 C N 0.273 119.533 119.300 -0.066 0.000 2.413 153 C HA -0.055 4.396 4.460 -0.014 0.000 0.276 153 C C 2.463 177.409 174.990 -0.073 0.000 1.248 153 C CA 1.441 60.537 59.018 0.129 0.000 1.742 153 C CB -2.324 25.549 27.740 0.222 0.000 2.017 153 C HN 0.904 nan 8.230 nan 0.000 0.481 154 T N 1.003 115.517 114.554 -0.067 0.000 2.821 154 T HA -0.106 4.236 4.350 -0.014 0.000 0.267 154 T C 1.839 176.394 174.700 -0.242 0.000 1.046 154 T CA 2.230 64.165 62.100 -0.275 0.000 1.139 154 T CB -0.666 68.196 68.868 -0.010 0.000 0.871 154 T HN 0.710 nan 8.240 nan 0.000 0.454 155 T N 2.254 116.748 114.554 -0.100 0.000 2.777 155 T HA -0.074 4.267 4.350 -0.014 0.000 0.266 155 T C 1.900 176.562 174.700 -0.063 0.000 1.040 155 T CA 1.193 63.253 62.100 -0.067 0.000 1.141 155 T CB -0.467 68.393 68.868 -0.012 0.000 0.868 155 T HN 0.398 nan 8.240 nan 0.000 0.444 156 N N -0.020 118.666 118.700 -0.023 0.000 2.520 156 N HA -0.034 4.697 4.740 -0.014 0.000 0.185 156 N C 1.819 177.287 175.510 -0.070 0.000 1.068 156 N CA 0.482 53.530 53.050 -0.004 0.000 0.911 156 N CB -0.221 38.321 38.487 0.092 0.000 0.961 156 N HN 0.403 nan 8.380 nan 0.000 0.446 157 C N -0.765 118.400 119.300 -0.224 0.000 2.519 157 C HA 0.246 4.697 4.460 -0.014 0.000 0.281 157 C C 2.272 177.179 174.990 -0.138 0.000 1.331 157 C CA -0.100 58.764 59.018 -0.256 0.000 1.725 157 C CB -0.946 26.378 27.740 -0.694 0.000 2.079 157 C HN 0.440 nan 8.230 nan 0.000 0.496 158 L N 2.140 123.272 121.223 -0.152 0.000 2.095 158 L HA 0.279 4.610 4.340 -0.014 0.000 0.204 158 L C 2.592 179.416 176.870 -0.075 0.000 1.080 158 L CA 2.495 57.274 54.840 -0.101 0.000 0.759 158 L CB -1.101 40.889 42.059 -0.115 0.000 0.914 158 L HN 0.318 nan 8.230 nan 0.000 0.439 159 A N 0.221 122.998 122.820 -0.071 0.000 1.933 159 A HA -0.059 4.253 4.320 -0.014 0.000 0.218 159 A C -0.078 177.471 177.584 -0.058 0.000 1.175 159 A CA 1.752 53.750 52.037 -0.065 0.000 0.628 159 A CB -1.973 16.995 19.000 -0.053 0.000 0.814 159 A HN 0.470 nan 8.150 nan 0.000 0.444 160 P HA -0.034 nan 4.420 nan 0.000 0.221 160 P C 1.466 178.740 177.300 -0.042 0.000 1.150 160 P CA 0.782 63.864 63.100 -0.030 0.000 0.800 160 P CB 0.021 31.724 31.700 0.005 0.000 0.787 161 V N -0.013 119.882 119.914 -0.032 0.000 2.446 161 V HA -0.123 3.988 4.120 -0.014 0.000 0.244 161 V C 2.446 178.478 176.094 -0.105 0.000 1.039 161 V CA 1.893 64.169 62.300 -0.040 0.000 1.045 161 V CB -1.551 30.319 31.823 0.079 0.000 0.681 161 V HN 0.065 nan 8.190 nan 0.000 0.459 162 A N -0.579 122.167 122.820 -0.123 0.000 1.865 162 A HA -0.335 3.976 4.320 -0.014 0.000 0.217 162 A C 2.241 179.729 177.584 -0.160 0.000 1.191 162 A CA 2.290 54.214 52.037 -0.188 0.000 0.623 162 A CB -0.722 18.179 19.000 -0.165 0.000 0.826 162 A HN 0.547 nan 8.150 nan 0.000 0.444 163 Q N -0.237 119.495 119.800 -0.113 0.000 2.133 163 Q HA -0.188 4.143 4.340 -0.014 0.000 0.208 163 Q C 2.079 178.023 176.000 -0.092 0.000 0.991 163 Q CA 2.487 58.234 55.803 -0.093 0.000 0.867 163 Q CB -0.288 28.405 28.738 -0.075 0.000 0.911 163 Q HN 0.480 nan 8.270 nan 0.000 0.417 164 V N 0.914 120.769 119.914 -0.099 0.000 2.270 164 V HA -0.269 3.843 4.120 -0.014 0.000 0.245 164 V C 2.393 178.427 176.094 -0.101 0.000 1.043 164 V CA 1.571 63.811 62.300 -0.100 0.000 1.014 164 V CB -0.565 31.186 31.823 -0.120 0.000 0.645 164 V HN 0.362 nan 8.190 nan 0.000 0.447 165 L N 0.290 121.439 121.223 -0.123 0.000 2.156 165 L HA -0.117 4.214 4.340 -0.014 0.000 0.208 165 L C 2.423 179.240 176.870 -0.089 0.000 1.095 165 L CA 1.653 56.433 54.840 -0.100 0.000 0.770 165 L CB -0.680 41.311 42.059 -0.114 0.000 0.914 165 L HN 0.420 nan 8.230 nan 0.000 0.439 166 N N 0.239 118.864 118.700 -0.126 0.000 2.135 166 N HA -0.187 4.545 4.740 -0.014 0.000 0.186 166 N C 1.487 176.966 175.510 -0.052 0.000 1.027 166 N CA 1.394 54.389 53.050 -0.091 0.000 0.849 166 N CB 0.021 38.443 38.487 -0.109 0.000 1.002 166 N HN 0.124 nan 8.380 nan 0.000 0.425 167 D N -1.027 119.339 120.400 -0.057 0.000 2.123 167 D HA -0.104 4.527 4.640 -0.014 0.000 0.196 167 D C 1.545 177.826 176.300 -0.031 0.000 0.992 167 D CA 1.244 55.218 54.000 -0.042 0.000 0.833 167 D CB -0.537 40.236 40.800 -0.046 0.000 0.954 167 D HN 0.299 nan 8.370 nan 0.000 0.455 168 T N -0.007 114.527 114.554 -0.033 0.000 2.937 168 T HA 0.077 4.418 4.350 -0.014 0.000 0.260 168 T C 1.857 176.555 174.700 -0.003 0.000 1.051 168 T CA 0.650 62.736 62.100 -0.022 0.000 1.141 168 T CB 0.376 69.226 68.868 -0.031 0.000 0.879 168 T HN 0.323 nan 8.240 nan 0.000 0.459 169 I N -2.511 118.066 120.570 0.012 0.000 4.730 169 I HA 0.497 4.658 4.170 -0.014 0.000 0.332 169 I C 0.380 176.528 176.117 0.052 0.000 1.299 169 I CA 0.074 61.397 61.300 0.039 0.000 1.294 169 I CB 0.893 38.933 38.000 0.067 0.000 1.317 169 I HN 0.259 nan 8.210 nan 0.000 0.457 170 G N 3.458 112.281 108.800 0.038 0.000 3.421 170 G HA2 -0.058 3.894 3.960 -0.014 0.000 0.686 170 G HA3 -0.058 3.894 3.960 -0.014 0.000 0.686 170 G C -0.938 174.005 174.900 0.072 0.000 1.056 170 G CA -0.463 44.658 45.100 0.035 0.000 0.891 170 G HN 0.337 nan 8.290 nan 0.000 0.514 171 I N 1.990 122.560 120.570 0.000 0.000 2.331 171 I HA 0.304 4.466 4.170 -0.014 0.000 0.292 171 I C 1.350 177.494 176.117 0.046 0.000 0.998 171 I CA -0.516 60.791 61.300 0.011 0.000 1.267 171 I CB 1.749 39.629 38.000 -0.200 0.000 1.386 171 I HN 0.759 nan 8.210 nan 0.000 0.476 172 E N 4.937 125.202 120.200 0.108 0.000 2.127 172 E HA 0.128 4.469 4.350 -0.014 0.000 0.191 172 E C 0.239 176.882 176.600 0.072 0.000 0.964 172 E CA 0.669 57.116 56.400 0.078 0.000 0.832 172 E CB 0.694 30.445 29.700 0.085 0.000 0.790 172 E HN 0.449 nan 8.360 nan 0.000 0.465 173 K N -1.152 119.314 120.400 0.109 0.000 2.622 173 K HA 0.387 4.699 4.320 -0.014 0.000 0.263 173 K C -1.557 175.148 176.600 0.174 0.000 0.947 173 K CA -0.108 56.244 56.287 0.109 0.000 0.885 173 K CB 1.677 34.232 32.500 0.092 0.000 1.362 173 K HN 0.193 nan 8.250 nan 0.000 0.413 174 G N 1.773 110.669 108.800 0.160 0.000 2.623 174 G HA2 0.650 4.601 3.960 -0.014 0.000 0.290 174 G HA3 0.650 4.601 3.960 -0.014 0.000 0.290 174 G C -2.387 172.643 174.900 0.216 0.000 1.437 174 G CA -0.675 44.554 45.100 0.216 0.000 0.798 174 G HN 0.315 nan 8.290 nan 0.000 0.488 175 F N 1.050 121.043 119.950 0.072 0.000 2.547 175 F HA 0.766 5.284 4.527 -0.014 0.000 0.316 175 F C -0.149 175.671 175.800 0.033 0.000 1.121 175 F CA -1.120 56.903 58.000 0.038 0.000 0.911 175 F CB 2.327 41.342 39.000 0.025 0.000 1.179 175 F HN 0.481 nan 8.300 nan 0.000 0.443 176 M N 5.563 124.724 119.600 -0.733 0.000 2.268 176 M HA 0.457 4.929 4.480 -0.014 0.000 0.344 176 M C -1.419 174.608 176.300 -0.454 0.000 1.106 176 M CA -0.121 54.928 55.300 -0.418 0.000 1.010 176 M CB 1.412 33.824 32.600 -0.313 0.000 1.649 176 M HN 0.669 nan 8.290 nan 0.000 0.443 177 T N 2.865 117.351 114.554 -0.112 0.000 2.772 177 T HA 0.246 4.587 4.350 -0.014 0.000 0.288 177 T C -0.313 174.369 174.700 -0.031 0.000 0.994 177 T CA -0.338 61.744 62.100 -0.029 0.000 0.951 177 T CB 1.085 70.002 68.868 0.082 0.000 0.933 177 T HN 0.695 nan 8.240 nan 0.000 0.447 178 T N 3.980 118.527 114.554 -0.013 0.000 2.728 178 T HA 0.463 4.805 4.350 -0.014 0.000 0.296 178 T C 0.008 174.749 174.700 0.069 0.000 0.940 178 T CA -0.616 61.516 62.100 0.053 0.000 1.013 178 T CB -0.374 68.583 68.868 0.148 0.000 0.912 178 T HN 0.327 nan 8.240 nan 0.000 0.484 179 I N 6.846 127.438 120.570 0.038 0.000 2.322 179 I HA 0.304 4.465 4.170 -0.014 0.000 0.292 179 I C 0.573 176.727 176.117 0.062 0.000 1.060 179 I CA -0.224 61.102 61.300 0.044 0.000 1.309 179 I CB 0.403 38.408 38.000 0.008 0.000 1.415 179 I HN 0.574 nan 8.210 nan 0.000 0.492 180 H N 4.845 123.913 119.070 -0.004 0.000 2.622 180 H HA 0.472 5.020 4.556 -0.015 0.000 0.363 180 H C -0.522 174.789 175.328 -0.029 0.000 1.151 180 H CA -0.573 55.460 56.048 -0.025 0.000 1.184 180 H CB 1.973 31.740 29.762 0.008 0.000 1.643 180 H HN 0.471 nan 8.280 nan 0.000 0.531 181 S N 2.263 117.892 115.700 -0.118 0.000 2.579 181 S HA 0.068 4.529 4.470 -0.014 0.000 0.275 181 S C -0.449 174.253 174.600 0.169 0.000 1.345 181 S CA -0.375 57.786 58.200 -0.066 0.000 1.031 181 S CB -0.057 62.995 63.200 -0.248 0.000 0.892 181 S HN 0.441 nan 8.310 nan 0.000 0.529 182 Y N 0.604 120.980 120.300 0.126 0.000 2.330 182 Y HA 0.649 5.189 4.550 -0.016 0.000 0.341 182 Y C 0.617 176.580 175.900 0.105 0.000 1.278 182 Y CA -0.763 57.400 58.100 0.104 0.000 1.453 182 Y CB -0.216 38.280 38.460 0.060 0.000 1.342 182 Y HN 0.463 nan 8.280 nan 0.000 0.590 183 T N -0.352 114.424 114.554 0.369 0.000 2.838 183 T HA 0.487 4.828 4.350 -0.014 0.000 0.292 183 T C 1.059 175.874 174.700 0.191 0.000 1.113 183 T CA -0.322 61.923 62.100 0.242 0.000 1.008 183 T CB 1.024 69.976 68.868 0.139 0.000 1.259 183 T HN 0.969 nan 8.240 nan 0.000 0.520 184 G N 0.685 109.570 108.800 0.141 0.000 2.535 184 G HA2 -0.076 3.876 3.960 -0.014 0.000 0.218 184 G HA3 -0.076 3.876 3.960 -0.014 0.000 0.218 184 G C 0.943 175.896 174.900 0.089 0.000 1.122 184 G CA 1.042 46.207 45.100 0.109 0.000 0.769 184 G HN 0.870 nan 8.290 nan 0.000 0.549 185 D N -0.300 120.155 120.400 0.092 0.000 2.328 185 D HA 0.009 4.640 4.640 -0.014 0.000 0.226 185 D C 0.609 176.996 176.300 0.146 0.000 1.066 185 D CA 0.043 54.111 54.000 0.113 0.000 0.861 185 D CB 0.095 40.959 40.800 0.106 0.000 0.912 185 D HN 0.340 nan 8.370 nan 0.000 0.521 186 Q N 1.011 120.863 119.800 0.086 0.000 2.297 186 Q HA 0.500 4.832 4.340 -0.014 0.000 0.268 186 Q C -2.409 173.600 176.000 0.015 0.000 1.045 186 Q CA -1.871 53.951 55.803 0.032 0.000 0.861 186 Q CB 2.098 30.833 28.738 -0.004 0.000 1.344 186 Q HN 0.078 nan 8.270 nan 0.000 0.452 187 P HA 0.097 nan 4.420 nan 0.000 0.283 187 P C 0.169 177.425 177.300 -0.072 0.000 1.278 187 P CA -0.393 62.700 63.100 -0.012 0.000 0.834 187 P CB 1.126 32.838 31.700 0.020 0.000 1.150 188 T N -1.695 112.821 114.554 -0.063 0.000 2.812 188 T HA 0.036 4.377 4.350 -0.014 0.000 0.264 188 T C 0.860 175.520 174.700 -0.067 0.000 1.042 188 T CA 0.893 62.941 62.100 -0.085 0.000 1.140 188 T CB -0.291 68.542 68.868 -0.059 0.000 0.870 188 T HN 0.134 nan 8.240 nan 0.000 0.445 189 L N 1.417 122.617 121.223 -0.038 0.000 2.333 189 L HA 0.495 4.826 4.340 -0.014 0.000 0.263 189 L C -0.747 176.113 176.870 -0.017 0.000 1.014 189 L CA -1.215 53.609 54.840 -0.026 0.000 0.820 189 L CB 1.935 43.984 42.059 -0.016 0.000 1.352 189 L HN 0.166 nan 8.230 nan 0.000 0.421 190 D N 0.982 121.375 120.400 -0.012 0.000 2.506 190 D HA 0.277 4.908 4.640 -0.014 0.000 0.234 190 D C 0.143 176.447 176.300 0.007 0.000 1.143 190 D CA 0.729 54.726 54.000 -0.004 0.000 0.871 190 D CB 0.797 41.594 40.800 -0.004 0.000 1.190 190 D HN 0.478 nan 8.370 nan 0.000 0.459 191 T N 0.633 115.199 114.554 0.020 0.000 2.886 191 T HA 0.195 4.536 4.350 -0.014 0.000 0.341 191 T C -0.822 173.914 174.700 0.060 0.000 1.839 191 T CA -0.871 61.248 62.100 0.032 0.000 1.052 191 T CB 0.770 69.656 68.868 0.029 0.000 1.715 191 T HN 0.310 nan 8.240 nan 0.000 0.504 192 M N 4.466 124.094 119.600 0.046 0.000 2.234 192 M HA 0.158 4.629 4.480 -0.014 0.000 0.409 192 M C -0.629 175.732 176.300 0.101 0.000 1.378 192 M CA 1.120 56.450 55.300 0.051 0.000 0.815 192 M CB -0.702 31.908 32.600 0.018 0.000 1.971 192 M HN 0.678 nan 8.290 nan 0.000 0.506 193 H N 3.799 122.865 119.070 -0.007 0.000 3.068 193 H HA 0.221 4.769 4.556 -0.015 0.000 0.342 193 H C -0.240 175.086 175.328 -0.004 0.000 1.284 193 H CA -0.005 56.041 56.048 -0.002 0.000 1.181 193 H CB 1.184 30.948 29.762 0.003 0.000 1.898 193 H HN 0.843 nan 8.280 nan 0.000 0.540 194 K N 1.048 121.444 120.400 -0.008 0.000 2.217 194 K HA -0.045 4.266 4.320 -0.014 0.000 0.202 194 K C 0.037 176.743 176.600 0.178 0.000 1.051 194 K CA 1.088 57.414 56.287 0.065 0.000 0.952 194 K CB 0.404 32.895 32.500 -0.016 0.000 0.736 194 K HN 0.157 nan 8.250 nan 0.000 0.453 195 D N 0.650 121.294 120.400 0.407 0.000 2.349 195 D HA 0.090 4.721 4.640 -0.014 0.000 0.232 195 D C 0.604 176.943 176.300 0.065 0.000 1.071 195 D CA -0.677 53.441 54.000 0.198 0.000 0.832 195 D CB 1.451 42.362 40.800 0.184 0.000 1.086 195 D HN -0.073 nan 8.370 nan 0.000 0.504 196 L N 3.995 125.196 121.223 -0.036 0.000 2.187 196 L HA -0.151 4.180 4.340 -0.014 0.000 0.213 196 L C 1.402 178.165 176.870 -0.177 0.000 1.100 196 L CA 1.410 56.170 54.840 -0.134 0.000 0.765 196 L CB -0.945 40.980 42.059 -0.224 0.000 0.904 196 L HN 0.575 nan 8.230 nan 0.000 0.437 197 Y N -0.607 119.662 120.300 -0.051 0.000 2.184 197 Y HA -0.124 4.417 4.550 -0.015 0.000 0.290 197 Y C 2.450 178.272 175.900 -0.131 0.000 1.129 197 Y CA 1.042 59.102 58.100 -0.066 0.000 1.144 197 Y CB -0.341 38.092 38.460 -0.044 0.000 0.995 197 Y HN 0.020 nan 8.280 nan 0.000 0.513 198 R N -0.160 120.288 120.500 -0.086 0.000 2.313 198 R HA 0.148 4.480 4.340 -0.014 0.000 0.199 198 R C 1.838 177.864 176.300 -0.456 0.000 0.958 198 R CA 0.517 56.423 56.100 -0.323 0.000 1.047 198 R CB -0.132 29.843 30.300 -0.542 0.000 0.955 198 R HN 0.225 nan 8.270 nan 0.000 0.481 199 A N 0.589 123.253 122.820 -0.259 0.000 2.206 199 A HA 0.047 4.358 4.320 -0.014 0.000 0.211 199 A C 0.390 177.944 177.584 -0.049 0.000 1.158 199 A CA 0.387 52.367 52.037 -0.095 0.000 0.761 199 A CB 0.148 19.152 19.000 0.007 0.000 0.801 199 A HN -0.016 nan 8.150 nan 0.000 0.473 200 R N 0.122 120.590 120.500 -0.054 0.000 2.404 200 R HA 0.527 4.858 4.340 -0.014 0.000 0.291 200 R C 0.180 176.460 176.300 -0.033 0.000 1.025 200 R CA -0.100 55.986 56.100 -0.024 0.000 0.991 200 R CB 0.303 30.605 30.300 0.003 0.000 1.053 200 R HN 0.207 nan 8.270 nan 0.000 0.479 201 A N 2.004 124.806 122.820 -0.030 0.000 2.583 201 A HA 0.125 4.436 4.320 -0.014 0.000 0.249 201 A C 1.334 178.876 177.584 -0.069 0.000 1.035 201 A CA 0.855 52.862 52.037 -0.051 0.000 0.777 201 A CB -0.059 18.918 19.000 -0.038 0.000 0.942 201 A HN 0.869 nan 8.150 nan 0.000 0.516 202 A N 3.019 125.758 122.820 -0.135 0.000 1.968 202 A HA 0.292 4.603 4.320 -0.014 0.000 0.217 202 A C 1.939 179.428 177.584 -0.158 0.000 1.169 202 A CA 1.588 53.522 52.037 -0.172 0.000 0.638 202 A CB -0.298 18.508 19.000 -0.324 0.000 0.812 202 A HN 1.827 nan 8.150 nan 0.000 0.446 203 A N -1.019 121.675 122.820 -0.211 0.000 2.415 203 A HA 0.562 4.873 4.320 -0.014 0.000 0.248 203 A C 1.269 178.863 177.584 0.017 0.000 1.299 203 A CA -0.026 51.983 52.037 -0.047 0.000 0.899 203 A CB -0.316 18.648 19.000 -0.059 0.000 0.997 203 A HN 0.404 nan 8.150 nan 0.000 0.506 204 L N -1.579 119.645 121.223 0.003 0.000 2.749 204 L HA 0.260 4.592 4.340 -0.014 0.000 0.242 204 L C 0.177 177.064 176.870 0.028 0.000 1.103 204 L CA 0.254 55.103 54.840 0.014 0.000 0.906 204 L CB 0.496 42.554 42.059 -0.002 0.000 1.228 204 L HN 0.232 nan 8.230 nan 0.000 0.517 205 S N -0.335 115.388 115.700 0.039 0.000 2.607 205 S HA 0.585 5.046 4.470 -0.014 0.000 0.273 205 S C -0.565 174.069 174.600 0.056 0.000 1.148 205 S CA -0.651 57.575 58.200 0.043 0.000 0.833 205 S CB 2.366 65.589 63.200 0.038 0.000 1.130 205 S HN -0.015 nan 8.310 nan 0.000 0.470 206 M N 2.163 121.792 119.600 0.048 0.000 2.146 206 M HA 0.458 4.930 4.480 -0.014 0.000 0.357 206 M C -0.952 175.370 176.300 0.037 0.000 1.261 206 M CA 0.275 55.602 55.300 0.045 0.000 1.106 206 M CB 0.039 32.661 32.600 0.036 0.000 1.612 206 M HN 0.391 nan 8.290 nan 0.000 0.470 207 I N 5.523 126.110 120.570 0.029 0.000 2.437 207 I HA 0.343 4.504 4.170 -0.014 0.000 0.279 207 I C -2.257 173.811 176.117 -0.083 0.000 1.028 207 I CA -2.133 59.173 61.300 0.010 0.000 1.142 207 I CB 1.455 39.478 38.000 0.037 0.000 1.266 207 I HN 0.311 nan 8.210 nan 0.000 0.461 208 P HA 0.132 nan 4.420 nan 0.000 0.268 208 P C -0.276 176.701 177.300 -0.538 0.000 1.205 208 P CA 0.236 63.124 63.100 -0.353 0.000 0.771 208 P CB 0.946 32.368 31.700 -0.463 0.000 0.858 209 T N 0.985 115.347 114.554 -0.320 0.000 2.816 209 T HA 0.408 4.749 4.350 -0.014 0.000 0.299 209 T C -0.794 173.828 174.700 -0.129 0.000 1.230 209 T CA -0.424 61.538 62.100 -0.229 0.000 1.007 209 T CB 1.023 69.824 68.868 -0.111 0.000 1.289 209 T HN 0.167 nan 8.240 nan 0.000 0.508 210 S N 0.675 116.341 115.700 -0.056 0.000 2.610 210 S HA 0.712 5.173 4.470 -0.014 0.000 0.273 210 S C -0.679 173.903 174.600 -0.029 0.000 1.274 210 S CA -0.147 58.041 58.200 -0.019 0.000 1.023 210 S CB 0.900 64.115 63.200 0.025 0.000 0.962 210 S HN 0.797 nan 8.310 nan 0.000 0.523 211 T N 1.677 116.215 114.554 -0.027 0.000 3.159 211 T HA 0.495 4.836 4.350 -0.014 0.000 0.343 211 T C 0.204 174.883 174.700 -0.036 0.000 1.364 211 T CA -0.155 61.923 62.100 -0.037 0.000 1.102 211 T CB 0.798 69.636 68.868 -0.050 0.000 1.263 211 T HN 0.657 nan 8.240 nan 0.000 0.477 212 G N 1.607 110.390 108.800 -0.028 0.000 3.523 212 G HA2 0.472 4.423 3.960 -0.014 0.000 0.270 212 G HA3 0.472 4.423 3.960 -0.014 0.000 0.270 212 G C 1.321 176.199 174.900 -0.037 0.000 1.134 212 G CA 0.487 45.571 45.100 -0.026 0.000 0.825 212 G HN 0.955 nan 8.290 nan 0.000 0.534 213 A N 0.861 123.652 122.820 -0.050 0.000 1.930 213 A HA 0.287 4.598 4.320 -0.014 0.000 0.217 213 A C 2.689 180.231 177.584 -0.070 0.000 1.175 213 A CA 1.972 53.977 52.037 -0.054 0.000 0.627 213 A CB -0.394 18.572 19.000 -0.057 0.000 0.815 213 A HN 0.633 nan 8.150 nan 0.000 0.443 214 A N -0.061 122.703 122.820 -0.094 0.000 1.898 214 A HA -0.127 4.184 4.320 -0.014 0.000 0.216 214 A C 2.112 179.653 177.584 -0.071 0.000 1.181 214 A CA 1.920 53.895 52.037 -0.103 0.000 0.620 214 A CB -0.428 18.480 19.000 -0.154 0.000 0.819 214 A HN 0.551 nan 8.150 nan 0.000 0.442 215 K N -0.093 120.275 120.400 -0.054 0.000 2.097 215 K HA -0.042 4.270 4.320 -0.014 0.000 0.206 215 K C 1.909 178.491 176.600 -0.029 0.000 1.049 215 K CA 1.202 57.470 56.287 -0.032 0.000 0.933 215 K CB -0.326 32.163 32.500 -0.018 0.000 0.717 215 K HN 0.334 nan 8.250 nan 0.000 0.442 216 A N 0.592 123.394 122.820 -0.030 0.000 2.178 216 A HA -0.047 4.264 4.320 -0.014 0.000 0.218 216 A C 2.026 179.591 177.584 -0.031 0.000 1.157 216 A CA 1.083 53.105 52.037 -0.024 0.000 0.689 216 A CB -0.405 18.584 19.000 -0.018 0.000 0.787 216 A HN 0.179 nan 8.150 nan 0.000 0.465 217 V N -0.024 119.865 119.914 -0.043 0.000 2.392 217 V HA -0.229 3.883 4.120 -0.014 0.000 0.249 217 V C 2.806 178.875 176.094 -0.042 0.000 1.059 217 V CA 1.881 64.152 62.300 -0.049 0.000 1.051 217 V CB -1.404 30.381 31.823 -0.064 0.000 0.658 217 V HN 0.613 nan 8.190 nan 0.000 0.455 218 G N -0.284 108.495 108.800 -0.035 0.000 2.532 218 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.222 218 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.222 218 G C 1.380 176.266 174.900 -0.023 0.000 1.102 218 G CA 0.805 45.888 45.100 -0.027 0.000 0.742 218 G HN 0.427 nan 8.290 nan 0.000 0.577 219 L N 0.452 121.661 121.223 -0.024 0.000 2.341 219 L HA 0.128 4.459 4.340 -0.014 0.000 0.214 219 L C 2.728 179.580 176.870 -0.030 0.000 1.115 219 L CA 1.020 55.846 54.840 -0.023 0.000 0.820 219 L CB 0.351 42.399 42.059 -0.019 0.000 0.944 219 L HN 0.267 nan 8.230 nan 0.000 0.452 220 V N -5.009 114.885 119.914 -0.034 0.000 3.621 220 V HA 0.265 4.377 4.120 -0.014 0.000 0.263 220 V C 0.609 176.677 176.094 -0.043 0.000 1.272 220 V CA -0.022 62.254 62.300 -0.040 0.000 1.080 220 V CB 0.122 31.921 31.823 -0.041 0.000 0.816 220 V HN 0.026 nan 8.190 nan 0.000 0.451 221 L N 1.313 122.512 121.223 -0.041 0.000 2.454 221 L HA 0.483 4.815 4.340 -0.014 0.000 0.258 221 L C -2.059 174.791 176.870 -0.034 0.000 1.025 221 L CA -1.446 53.369 54.840 -0.042 0.000 0.901 221 L CB 2.059 44.087 42.059 -0.051 0.000 1.210 221 L HN -0.044 nan 8.230 nan 0.000 0.457 222 P HA -0.181 nan 4.420 nan 0.000 0.216 222 P C 0.979 178.267 177.300 -0.021 0.000 1.150 222 P CA 1.171 64.259 63.100 -0.020 0.000 0.837 222 P CB 0.248 31.939 31.700 -0.015 0.000 0.786 223 E N -0.498 119.687 120.200 -0.025 0.000 2.284 223 E HA -0.170 4.171 4.350 -0.014 0.000 0.200 223 E C 1.526 178.110 176.600 -0.027 0.000 1.008 223 E CA 0.859 57.244 56.400 -0.025 0.000 0.829 223 E CB -0.791 28.890 29.700 -0.030 0.000 0.744 223 E HN 0.311 nan 8.360 nan 0.000 0.491 224 L N 0.031 121.235 121.223 -0.032 0.000 2.766 224 L HA 0.137 4.468 4.340 -0.014 0.000 0.242 224 L C 0.777 177.631 176.870 -0.028 0.000 1.136 224 L CA -0.375 54.443 54.840 -0.037 0.000 0.933 224 L CB 0.378 42.403 42.059 -0.056 0.000 1.241 224 L HN -0.026 nan 8.230 nan 0.000 0.522 225 K N 1.242 121.630 120.400 -0.020 0.000 2.491 225 K HA 0.007 4.318 4.320 -0.014 0.000 0.279 225 K C 1.059 177.655 176.600 -0.006 0.000 1.026 225 K CA 1.211 57.490 56.287 -0.013 0.000 1.070 225 K CB 0.380 32.874 32.500 -0.010 0.000 0.887 225 K HN 0.334 nan 8.250 nan 0.000 0.481 226 G N 3.854 112.652 108.800 -0.003 0.000 2.179 226 G HA2 -0.281 3.670 3.960 -0.014 0.000 0.260 226 G HA3 -0.281 3.670 3.960 -0.014 0.000 0.260 226 G C 0.639 175.546 174.900 0.013 0.000 0.977 226 G CA 0.572 45.676 45.100 0.007 0.000 0.641 226 G HN 0.710 nan 8.290 nan 0.000 0.533 227 K N -0.596 119.807 120.400 0.005 0.000 2.353 227 K HA 0.436 4.748 4.320 -0.014 0.000 0.195 227 K C 0.607 177.219 176.600 0.020 0.000 1.031 227 K CA 0.205 56.501 56.287 0.014 0.000 1.079 227 K CB 0.595 33.097 32.500 0.004 0.000 0.857 227 K HN 0.377 nan 8.250 nan 0.000 0.535 228 L N 0.737 121.962 121.223 0.004 0.000 2.386 228 L HA 0.419 4.751 4.340 -0.014 0.000 0.271 228 L C -1.091 175.768 176.870 -0.018 0.000 0.993 228 L CA -0.908 53.926 54.840 -0.010 0.000 0.819 228 L CB 2.014 44.041 42.059 -0.054 0.000 1.294 228 L HN -0.127 nan 8.230 nan 0.000 0.414 229 D N 0.354 120.734 120.400 -0.033 0.000 2.559 229 D HA 0.854 5.486 4.640 -0.014 0.000 0.250 229 D C -0.800 175.206 176.300 -0.490 0.000 1.135 229 D CA -0.059 53.894 54.000 -0.079 0.000 0.955 229 D CB 2.843 43.729 40.800 0.143 0.000 1.442 229 D HN 0.708 nan 8.370 nan 0.000 0.471 230 G N -0.906 107.559 108.800 -0.558 0.000 2.523 230 G HA2 0.574 4.525 3.960 -0.014 0.000 0.291 230 G HA3 0.574 4.525 3.960 -0.014 0.000 0.291 230 G C -1.309 173.372 174.900 -0.365 0.000 1.450 230 G CA -0.090 44.455 45.100 -0.925 0.000 0.790 230 G HN 0.852 nan 8.290 nan 0.000 0.496 231 V N -3.174 116.589 119.914 -0.252 0.000 3.103 231 V HA 1.036 5.147 4.120 -0.014 0.000 0.311 231 V C 0.111 176.178 176.094 -0.045 0.000 1.322 231 V CA -0.577 61.697 62.300 -0.042 0.000 1.063 231 V CB 1.097 32.977 31.823 0.094 0.000 1.090 231 V HN 2.330 nan 8.190 nan 0.000 0.462 232 A N 0.287 123.087 122.820 -0.033 0.000 2.430 232 A HA 0.971 5.283 4.320 -0.014 0.000 0.300 232 A C -0.982 176.585 177.584 -0.027 0.000 1.124 232 A CA -0.850 51.176 52.037 -0.017 0.000 0.766 232 A CB 1.664 20.651 19.000 -0.022 0.000 1.328 232 A HN 0.943 nan 8.150 nan 0.000 0.424 233 I N 1.662 122.236 120.570 0.006 0.000 2.500 233 I HA 0.316 4.478 4.170 -0.014 0.000 0.286 233 I C -0.458 175.686 176.117 0.045 0.000 1.063 233 I CA -0.665 60.635 61.300 0.000 0.000 1.062 233 I CB 1.728 39.733 38.000 0.008 0.000 1.223 233 I HN 0.646 nan 8.210 nan 0.000 0.435 234 R N 5.268 125.795 120.500 0.044 0.000 2.410 234 R HA 0.670 5.001 4.340 -0.014 0.000 0.288 234 R C -0.395 175.968 176.300 0.105 0.000 1.051 234 R CA -0.517 55.644 56.100 0.101 0.000 1.021 234 R CB 2.086 32.449 30.300 0.105 0.000 1.032 234 R HN 0.522 nan 8.270 nan 0.000 0.481 235 V N -0.985 119.005 119.914 0.126 0.000 3.102 235 V HA 0.484 4.595 4.120 -0.014 0.000 0.312 235 V C -2.545 173.657 176.094 0.179 0.000 1.135 235 V CA -2.740 59.632 62.300 0.120 0.000 1.022 235 V CB 2.336 34.207 31.823 0.079 0.000 1.056 235 V HN 0.459 nan 8.190 nan 0.000 0.436 236 P HA 0.193 nan 4.420 nan 0.000 0.237 236 P C -0.190 177.186 177.300 0.126 0.000 1.701 236 P CA 0.587 63.854 63.100 0.278 0.000 0.955 236 P CB -0.844 30.968 31.700 0.187 0.000 1.937 237 T N -3.258 111.252 114.554 -0.074 0.000 2.893 237 T HA 0.457 4.799 4.350 -0.014 0.000 0.291 237 T C -2.313 171.969 174.700 -0.696 0.000 1.028 237 T CA -2.497 59.460 62.100 -0.239 0.000 0.995 237 T CB 2.529 71.325 68.868 -0.121 0.000 1.051 237 T HN -0.166 nan 8.240 nan 0.000 0.470 238 P HA 0.162 nan 4.420 nan 0.000 0.235 238 P C -0.066 177.017 177.300 -0.361 0.000 1.177 238 P CA 0.422 63.103 63.100 -0.698 0.000 0.785 238 P CB 0.104 31.649 31.700 -0.258 0.000 0.885 239 N N -1.350 117.191 118.700 -0.264 0.000 2.745 239 N HA 0.351 5.082 4.740 -0.014 0.000 0.256 239 N C -1.932 173.470 175.510 -0.180 0.000 1.268 239 N CA -0.352 52.590 53.050 -0.181 0.000 0.887 239 N CB 1.290 39.695 38.487 -0.137 0.000 1.575 239 N HN -0.286 nan 8.380 nan 0.000 0.496 240 V N 0.170 119.968 119.914 -0.195 0.000 3.313 240 V HA -0.038 4.073 4.120 -0.014 0.000 0.477 240 V C -0.762 175.153 176.094 -0.297 0.000 0.682 240 V CA 0.024 62.208 62.300 -0.194 0.000 2.019 240 V CB -1.410 30.359 31.823 -0.091 0.000 2.473 240 V HN 0.805 nan 8.190 nan 0.000 0.500 241 S N 2.061 117.472 115.700 -0.482 0.000 2.697 241 S HA 0.933 5.395 4.470 -0.014 0.000 0.289 241 S C -0.708 173.697 174.600 -0.325 0.000 1.149 241 S CA -0.364 57.476 58.200 -0.600 0.000 0.850 241 S CB 2.599 65.051 63.200 -1.247 0.000 1.151 241 S HN 1.606 nan 8.310 nan 0.000 0.491 242 V N 1.362 121.187 119.914 -0.149 0.000 2.808 242 V HA 0.582 4.693 4.120 -0.014 0.000 0.308 242 V C -1.442 174.628 176.094 -0.041 0.000 1.099 242 V CA -0.505 61.693 62.300 -0.169 0.000 0.920 242 V CB 2.035 33.399 31.823 -0.764 0.000 1.014 242 V HN 0.693 nan 8.190 nan 0.000 0.425 243 V N 5.276 125.162 119.914 -0.047 0.000 2.383 243 V HA 0.442 4.554 4.120 -0.014 0.000 0.275 243 V C -0.366 175.627 176.094 -0.168 0.000 1.036 243 V CA -0.281 61.978 62.300 -0.068 0.000 0.889 243 V CB 1.537 33.322 31.823 -0.062 0.000 0.985 243 V HN 0.880 nan 8.190 nan 0.000 0.459 244 D N 4.971 125.295 120.400 -0.128 0.000 2.414 244 D HA 0.457 5.088 4.640 -0.014 0.000 0.232 244 D C -1.125 175.151 176.300 -0.041 0.000 1.070 244 D CA -0.336 53.593 54.000 -0.119 0.000 0.839 244 D CB 1.676 42.408 40.800 -0.113 0.000 1.079 244 D HN 0.348 nan 8.370 nan 0.000 0.521 245 L N 3.315 124.535 121.223 -0.005 0.000 2.381 245 L HA 0.544 4.875 4.340 -0.014 0.000 0.274 245 L C -1.035 175.925 176.870 0.151 0.000 0.988 245 L CA -0.181 54.707 54.840 0.079 0.000 0.824 245 L CB 2.194 44.313 42.059 0.099 0.000 1.263 245 L HN 0.209 nan 8.230 nan 0.000 0.410 246 T N 6.257 120.912 114.554 0.169 0.000 2.786 246 T HA 0.704 5.046 4.350 -0.014 0.000 0.283 246 T C -0.868 173.960 174.700 0.214 0.000 0.992 246 T CA -0.088 62.088 62.100 0.127 0.000 0.954 246 T CB 0.483 69.394 68.868 0.072 0.000 0.934 246 T HN 0.459 nan 8.240 nan 0.000 0.440 247 F N 1.731 121.706 119.950 0.042 0.000 2.643 247 F HA 0.802 5.321 4.527 -0.015 0.000 0.314 247 F C -1.539 174.278 175.800 0.030 0.000 1.096 247 F CA -1.661 56.363 58.000 0.039 0.000 0.953 247 F CB 1.079 40.097 39.000 0.031 0.000 1.345 247 F HN 0.168 nan 8.300 nan 0.000 0.468 248 I N 2.827 123.512 120.570 0.192 0.000 2.321 248 I HA 0.502 4.663 4.170 -0.014 0.000 0.291 248 I C 0.405 176.653 176.117 0.218 0.000 0.998 248 I CA -0.780 60.564 61.300 0.073 0.000 1.227 248 I CB 0.725 38.766 38.000 0.068 0.000 1.368 248 I HN 0.920 nan 8.210 nan 0.000 0.466 249 A N 6.547 129.428 122.820 0.102 0.000 2.351 249 A HA 0.322 4.633 4.320 -0.014 0.000 0.257 249 A C 1.143 178.793 177.584 0.111 0.000 1.087 249 A CA -0.310 51.847 52.037 0.201 0.000 0.798 249 A CB 0.512 19.585 19.000 0.122 0.000 1.033 249 A HN 0.768 nan 8.150 nan 0.000 0.488 250 K N -0.198 120.266 120.400 0.106 0.000 2.288 250 K HA -0.047 4.264 4.320 -0.014 0.000 0.201 250 K C 0.667 177.291 176.600 0.041 0.000 1.048 250 K CA 1.261 57.585 56.287 0.061 0.000 0.956 250 K CB -0.016 32.513 32.500 0.049 0.000 0.746 250 K HN 0.796 nan 8.250 nan 0.000 0.461 251 R N -0.322 120.203 120.500 0.041 0.000 2.831 251 R HA 0.321 4.652 4.340 -0.014 0.000 0.266 251 R C -1.210 175.101 176.300 0.017 0.000 1.051 251 R CA -0.992 55.122 56.100 0.024 0.000 0.943 251 R CB 0.817 31.129 30.300 0.020 0.000 1.228 251 R HN -0.185 nan 8.270 nan 0.000 0.467 252 E N 0.493 120.697 120.200 0.008 0.000 2.392 252 E HA 0.166 4.507 4.350 -0.014 0.000 0.264 252 E C -0.511 176.092 176.600 0.004 0.000 1.024 252 E CA 0.178 56.578 56.400 0.000 0.000 0.903 252 E CB 1.355 31.053 29.700 -0.003 0.000 0.963 252 E HN 0.516 nan 8.360 nan 0.000 0.432 253 T N 0.599 115.152 114.554 -0.002 0.000 2.681 253 T HA 0.507 4.849 4.350 -0.014 0.000 0.296 253 T C -1.336 173.363 174.700 -0.003 0.000 1.157 253 T CA -0.463 61.639 62.100 0.005 0.000 1.025 253 T CB 1.746 70.626 68.868 0.019 0.000 1.441 253 T HN 0.594 nan 8.240 nan 0.000 0.504 254 T N -0.877 113.679 114.554 0.004 0.000 2.864 254 T HA 0.520 4.861 4.350 -0.014 0.000 0.299 254 T C 1.241 175.950 174.700 0.015 0.000 1.166 254 T CA -0.364 61.738 62.100 0.003 0.000 1.007 254 T CB 0.968 69.838 68.868 0.005 0.000 1.219 254 T HN 0.322 nan 8.240 nan 0.000 0.506 255 V N 1.109 121.033 119.914 0.017 0.000 2.313 255 V HA -0.242 3.869 4.120 -0.014 0.000 0.253 255 V C 2.598 178.717 176.094 0.043 0.000 1.070 255 V CA 2.468 64.790 62.300 0.036 0.000 1.057 255 V CB -1.041 30.803 31.823 0.035 0.000 0.653 255 V HN 0.967 nan 8.190 nan 0.000 0.450 256 E N -0.390 119.826 120.200 0.026 0.000 2.072 256 E HA -0.209 4.132 4.350 -0.014 0.000 0.191 256 E C 2.273 178.875 176.600 0.005 0.000 0.985 256 E CA 1.230 57.640 56.400 0.017 0.000 0.801 256 E CB -0.213 29.494 29.700 0.011 0.000 0.750 256 E HN 0.712 nan 8.360 nan 0.000 0.452 257 E N 0.385 120.589 120.200 0.006 0.000 2.077 257 E HA -0.194 4.147 4.350 -0.014 0.000 0.193 257 E C 1.941 178.537 176.600 -0.007 0.000 0.989 257 E CA 1.312 57.711 56.400 -0.002 0.000 0.800 257 E CB 0.147 29.850 29.700 0.005 0.000 0.746 257 E HN 0.078 nan 8.360 nan 0.000 0.452 258 V N 1.501 121.426 119.914 0.018 0.000 2.261 258 V HA -0.296 3.816 4.120 -0.014 0.000 0.246 258 V C 1.936 178.005 176.094 -0.042 0.000 1.047 258 V CA 2.298 64.612 62.300 0.024 0.000 1.015 258 V CB -0.827 31.062 31.823 0.112 0.000 0.642 258 V HN 0.354 nan 8.190 nan 0.000 0.446 259 N N 0.425 119.134 118.700 0.014 0.000 2.094 259 N HA -0.234 4.498 4.740 -0.014 0.000 0.191 259 N C 1.877 177.304 175.510 -0.139 0.000 1.023 259 N CA 1.363 54.401 53.050 -0.020 0.000 0.857 259 N CB -0.259 38.260 38.487 0.053 0.000 1.013 259 N HN 0.440 nan 8.380 nan 0.000 0.426 260 N N 1.159 119.801 118.700 -0.097 0.000 2.104 260 N HA -0.098 4.633 4.740 -0.014 0.000 0.190 260 N C 1.603 177.031 175.510 -0.136 0.000 1.024 260 N CA 1.205 54.187 53.050 -0.113 0.000 0.853 260 N CB -0.144 38.306 38.487 -0.063 0.000 1.008 260 N HN 0.224 nan 8.380 nan 0.000 0.424 261 A N 0.917 123.663 122.820 -0.124 0.000 1.969 261 A HA -0.040 4.271 4.320 -0.014 0.000 0.218 261 A C 2.181 179.660 177.584 -0.176 0.000 1.169 261 A CA 0.646 52.610 52.037 -0.122 0.000 0.635 261 A CB -0.261 18.681 19.000 -0.096 0.000 0.810 261 A HN 0.219 nan 8.150 nan 0.000 0.445 262 I N -0.281 120.128 120.570 -0.268 0.000 2.286 262 I HA -0.154 4.007 4.170 -0.014 0.000 0.245 262 I C 2.545 178.491 176.117 -0.286 0.000 1.104 262 I CA 1.162 62.251 61.300 -0.351 0.000 1.397 262 I CB -1.118 36.487 38.000 -0.659 0.000 1.072 262 I HN 0.377 nan 8.210 nan 0.000 0.417 263 R N 0.922 121.191 120.500 -0.384 0.000 2.073 263 R HA -0.211 4.120 4.340 -0.014 0.000 0.234 263 R C 2.146 178.347 176.300 -0.164 0.000 1.134 263 R CA 1.716 57.533 56.100 -0.472 0.000 0.952 263 R CB -0.546 29.427 30.300 -0.545 0.000 0.850 263 R HN 0.554 nan 8.270 nan 0.000 0.433 264 E N 1.252 121.376 120.200 -0.127 0.000 2.097 264 E HA -0.239 4.102 4.350 -0.014 0.000 0.196 264 E C 1.905 178.488 176.600 -0.028 0.000 1.000 264 E CA 1.622 57.986 56.400 -0.060 0.000 0.804 264 E CB -0.179 29.492 29.700 -0.049 0.000 0.740 264 E HN 0.330 nan 8.360 nan 0.000 0.454 265 A N 1.620 124.414 122.820 -0.044 0.000 1.872 265 A HA 0.131 4.442 4.320 -0.014 0.000 0.214 265 A C 2.540 180.144 177.584 0.034 0.000 1.187 265 A CA 1.682 53.709 52.037 -0.018 0.000 0.614 265 A CB -0.806 18.168 19.000 -0.044 0.000 0.826 265 A HN 0.456 nan 8.150 nan 0.000 0.442 266 A N 0.345 123.205 122.820 0.066 0.000 1.940 266 A HA -0.207 4.105 4.320 -0.014 0.000 0.219 266 A C 1.781 179.479 177.584 0.190 0.000 1.176 266 A CA 1.883 54.028 52.037 0.181 0.000 0.631 266 A CB -0.581 18.639 19.000 0.367 0.000 0.814 266 A HN 0.519 nan 8.150 nan 0.000 0.446 267 N N -0.738 118.059 118.700 0.162 0.000 2.467 267 N HA 0.083 4.814 4.740 -0.014 0.000 0.184 267 N C 1.161 176.719 175.510 0.080 0.000 1.106 267 N CA 1.040 54.173 53.050 0.137 0.000 0.892 267 N CB 0.344 38.910 38.487 0.132 0.000 0.969 267 N HN 0.531 nan 8.380 nan 0.000 0.454 268 G N -0.016 108.820 108.800 0.059 0.000 2.581 268 G HA2 0.041 3.993 3.960 -0.014 0.000 0.194 268 G HA3 0.041 3.993 3.960 -0.014 0.000 0.194 268 G C 1.045 175.962 174.900 0.027 0.000 1.814 268 G CA -0.119 45.001 45.100 0.035 0.000 0.745 268 G HN 0.046 nan 8.290 nan 0.000 0.802 269 R N -0.231 120.276 120.500 0.012 0.000 2.119 269 R HA 0.059 4.390 4.340 -0.014 0.000 0.246 269 R C 1.478 177.783 176.300 0.008 0.000 1.146 269 R CA 1.411 57.512 56.100 0.000 0.000 0.962 269 R CB -0.355 29.936 30.300 -0.015 0.000 0.863 269 R HN 0.327 nan 8.270 nan 0.000 0.442 270 L N 0.781 122.020 121.223 0.027 0.000 2.965 270 L HA 0.220 4.551 4.340 -0.014 0.000 0.254 270 L C 0.004 176.927 176.870 0.090 0.000 1.220 270 L CA -0.403 54.464 54.840 0.046 0.000 1.023 270 L CB 0.423 42.507 42.059 0.041 0.000 1.355 270 L HN 0.040 nan 8.230 nan 0.000 0.545 271 K N 0.625 121.076 120.400 0.086 0.000 2.530 271 K HA 0.111 4.422 4.320 -0.014 0.000 0.280 271 K C 1.305 177.951 176.600 0.076 0.000 1.004 271 K CA 1.280 57.631 56.287 0.106 0.000 1.071 271 K CB 0.275 32.821 32.500 0.076 0.000 0.876 271 K HN 0.283 nan 8.250 nan 0.000 0.487 272 G N 3.595 112.436 108.800 0.068 0.000 2.268 272 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.240 272 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.240 272 G C 0.607 175.422 174.900 -0.142 0.000 1.010 272 G CA 0.267 45.283 45.100 -0.141 0.000 0.618 272 G HN 0.531 nan 8.290 nan 0.000 0.516 273 I N -0.394 120.222 120.570 0.077 0.000 2.947 273 I HA 0.422 4.583 4.170 -0.014 0.000 0.263 273 I C 0.914 177.190 176.117 0.264 0.000 1.130 273 I CA 0.524 61.904 61.300 0.132 0.000 1.448 273 I CB -0.520 37.548 38.000 0.114 0.000 1.222 273 I HN 0.296 nan 8.210 nan 0.000 0.453 274 L N 1.300 122.684 121.223 0.269 0.000 2.333 274 L HA 0.806 5.138 4.340 -0.014 0.000 0.280 274 L C -0.239 176.790 176.870 0.265 0.000 1.004 274 L CA 0.018 55.004 54.840 0.244 0.000 0.820 274 L CB 1.400 43.537 42.059 0.131 0.000 1.247 274 L HN 0.103 nan 8.230 nan 0.000 0.416 275 G N 3.064 111.915 108.800 0.085 0.000 3.140 275 G HA2 0.697 4.649 3.960 -0.014 0.000 0.271 275 G HA3 0.697 4.649 3.960 -0.014 0.000 0.271 275 G C -1.838 173.123 174.900 0.102 0.000 1.370 275 G CA -0.240 44.786 45.100 -0.124 0.000 1.014 275 G HN 0.827 nan 8.290 nan 0.000 0.541 276 Y N -2.887 117.396 120.300 -0.029 0.000 2.656 276 Y HA 0.777 5.318 4.550 -0.014 0.000 0.334 276 Y C -0.773 175.171 175.900 0.073 0.000 1.179 276 Y CA -1.227 56.928 58.100 0.091 0.000 1.050 276 Y CB 1.530 40.073 38.460 0.138 0.000 1.308 276 Y HN 0.710 nan 8.280 nan 0.000 0.456 277 T N 0.519 115.186 114.554 0.188 0.000 2.861 277 T HA 0.360 4.701 4.350 -0.014 0.000 0.287 277 T C -0.742 174.055 174.700 0.161 0.000 1.003 277 T CA -0.506 61.641 62.100 0.078 0.000 0.977 277 T CB 1.033 69.916 68.868 0.025 0.000 0.996 277 T HN 0.763 nan 8.240 nan 0.000 0.448 278 D N 2.901 123.399 120.400 0.163 0.000 2.349 278 D HA 0.201 4.832 4.640 -0.014 0.000 0.214 278 D C 0.522 176.867 176.300 0.075 0.000 1.063 278 D CA 0.277 54.366 54.000 0.148 0.000 0.847 278 D CB 0.728 41.633 40.800 0.174 0.000 0.933 278 D HN 0.658 nan 8.370 nan 0.000 0.513 279 E N 0.347 120.559 120.200 0.021 0.000 2.267 279 E HA 0.311 4.652 4.350 -0.014 0.000 0.258 279 E C -0.111 176.505 176.600 0.026 0.000 1.074 279 E CA -0.656 55.753 56.400 0.015 0.000 0.915 279 E CB 1.249 30.940 29.700 -0.015 0.000 1.186 279 E HN -0.237 nan 8.360 nan 0.000 0.439 280 K N 1.652 122.093 120.400 0.069 0.000 2.180 280 K HA 0.270 4.582 4.320 -0.014 0.000 0.250 280 K C -0.645 176.033 176.600 0.130 0.000 1.135 280 K CA -0.032 56.347 56.287 0.154 0.000 1.037 280 K CB -0.008 32.565 32.500 0.121 0.000 1.624 280 K HN 0.185 nan 8.250 nan 0.000 0.382 281 L N 1.547 122.882 121.223 0.187 0.000 2.331 281 L HA 0.637 4.969 4.340 -0.014 0.000 0.268 281 L C 0.181 177.151 176.870 0.166 0.000 1.015 281 L CA -1.319 53.563 54.840 0.069 0.000 0.807 281 L CB 1.329 43.318 42.059 -0.116 0.000 1.293 281 L HN 0.183 nan 8.230 nan 0.000 0.451 282 V N -2.987 116.884 119.914 -0.072 0.000 3.167 282 V HA 0.388 4.500 4.120 -0.014 0.000 0.310 282 V C 0.792 176.651 176.094 -0.391 0.000 1.207 282 V CA 0.021 62.249 62.300 -0.120 0.000 1.059 282 V CB 1.543 33.345 31.823 -0.034 0.000 1.079 282 V HN 0.890 nan 8.190 nan 0.000 0.446 283 S N -0.796 114.630 115.700 -0.457 0.000 2.400 283 S HA -0.292 4.170 4.470 -0.014 0.000 0.232 283 S C 1.758 176.216 174.600 -0.236 0.000 1.025 283 S CA 2.018 59.890 58.200 -0.546 0.000 0.993 283 S CB -1.019 62.081 63.200 -0.167 0.000 0.808 283 S HN 1.065 nan 8.310 nan 0.000 0.478 284 H N 1.741 120.668 119.070 -0.239 0.000 2.491 284 H HA -0.020 4.527 4.556 -0.015 0.000 0.290 284 H C 0.876 176.044 175.328 -0.267 0.000 1.050 284 H CA 1.527 57.452 56.048 -0.205 0.000 1.309 284 H CB -0.319 29.344 29.762 -0.165 0.000 1.392 284 H HN 0.481 nan 8.280 nan 0.000 0.554 285 D N 0.124 120.285 120.400 -0.399 0.000 2.310 285 D HA -0.113 4.518 4.640 -0.014 0.000 0.212 285 D C 1.155 176.976 176.300 -0.798 0.000 0.965 285 D CA 0.577 54.219 54.000 -0.598 0.000 0.879 285 D CB -0.351 40.028 40.800 -0.702 0.000 0.921 285 D HN 0.441 nan 8.370 nan 0.000 0.510 286 F N 0.167 119.932 119.950 -0.307 0.000 2.765 286 F HA 0.140 4.658 4.527 -0.014 0.000 0.302 286 F C 0.833 176.534 175.800 -0.165 0.000 1.111 286 F CA -0.783 57.093 58.000 -0.207 0.000 1.359 286 F CB -0.641 38.243 39.000 -0.193 0.000 1.097 286 F HN -0.301 nan 8.300 nan 0.000 0.577 287 N N 0.710 119.288 118.700 -0.203 0.000 2.440 287 N HA -0.058 4.673 4.740 -0.014 0.000 0.265 287 N C 0.421 175.898 175.510 -0.056 0.000 1.239 287 N CA 0.874 53.795 53.050 -0.215 0.000 0.909 287 N CB -0.194 37.949 38.487 -0.575 0.000 1.066 287 N HN 0.321 nan 8.380 nan 0.000 0.474 288 H N -0.060 118.939 119.070 -0.117 0.000 3.270 288 H HA -0.195 4.354 4.556 -0.013 0.000 0.215 288 H C -1.014 174.199 175.328 -0.192 0.000 1.133 288 H CA 1.068 56.852 56.048 -0.441 0.000 1.150 288 H CB -1.205 28.267 29.762 -0.484 0.000 1.166 288 H HN 0.628 nan 8.280 nan 0.000 0.315 289 D N 0.023 120.514 120.400 0.150 0.000 2.277 289 D HA 0.209 4.841 4.640 -0.014 0.000 0.249 289 D C 1.107 177.675 176.300 0.448 0.000 1.134 289 D CA 0.583 54.761 54.000 0.297 0.000 0.863 289 D CB 0.922 41.916 40.800 0.323 0.000 1.143 289 D HN 0.379 nan 8.370 nan 0.000 0.458 290 S N 2.877 118.800 115.700 0.371 0.000 2.593 290 S HA -0.001 4.461 4.470 -0.014 0.000 0.217 290 S C 0.924 175.559 174.600 0.059 0.000 0.966 290 S CA -0.258 58.043 58.200 0.167 0.000 0.914 290 S CB -0.225 62.955 63.200 -0.033 0.000 0.776 290 S HN 0.502 nan 8.310 nan 0.000 0.523 291 H N 1.732 120.885 119.070 0.139 0.000 2.871 291 H HA 0.178 4.726 4.556 -0.015 0.000 0.355 291 H C 0.953 176.361 175.328 0.134 0.000 1.092 291 H CA 0.578 56.698 56.048 0.121 0.000 1.420 291 H CB 0.975 30.822 29.762 0.142 0.000 1.400 291 H HN 0.265 nan 8.280 nan 0.000 0.604 292 S N 1.095 116.927 115.700 0.220 0.000 2.423 292 S HA -0.070 4.392 4.470 -0.014 0.000 0.231 292 S C 0.804 175.523 174.600 0.198 0.000 1.014 292 S CA 0.709 59.017 58.200 0.179 0.000 0.965 292 S CB 0.215 63.481 63.200 0.111 0.000 0.785 292 S HN 0.558 nan 8.310 nan 0.000 0.495 293 S N 0.126 115.961 115.700 0.226 0.000 2.626 293 S HA 0.410 4.871 4.470 -0.014 0.000 0.275 293 S C -1.446 173.251 174.600 0.161 0.000 1.175 293 S CA -0.596 57.712 58.200 0.180 0.000 0.982 293 S CB 1.670 64.942 63.200 0.120 0.000 1.093 293 S HN 0.055 nan 8.310 nan 0.000 0.472 294 V N 7.131 127.120 119.914 0.125 0.000 2.304 294 V HA 0.619 4.731 4.120 -0.014 0.000 0.278 294 V C -0.725 175.463 176.094 0.156 0.000 1.018 294 V CA -0.612 61.732 62.300 0.073 0.000 0.814 294 V CB 0.294 32.093 31.823 -0.040 0.000 1.021 294 V HN 0.829 nan 8.190 nan 0.000 0.440 295 F N 5.619 125.628 119.950 0.099 0.000 2.529 295 F HA 0.319 4.837 4.527 -0.014 0.000 0.365 295 F C 0.589 176.519 175.800 0.215 0.000 1.102 295 F CA 0.308 58.386 58.000 0.131 0.000 1.271 295 F CB 0.461 39.536 39.000 0.126 0.000 1.120 295 F HN 0.716 nan 8.300 nan 0.000 0.579 296 H N 4.290 123.227 119.070 -0.221 0.000 2.628 296 H HA 0.148 4.695 4.556 -0.015 0.000 0.250 296 H C 1.370 176.691 175.328 -0.012 0.000 1.442 296 H CA 0.146 56.197 56.048 0.005 0.000 1.282 296 H CB 0.569 30.340 29.762 0.017 0.000 1.487 296 H HN 0.845 nan 8.280 nan 0.000 0.544 297 T N 0.114 114.843 114.554 0.292 0.000 2.680 297 T HA -0.297 4.044 4.350 -0.014 0.000 0.268 297 T C 1.735 176.568 174.700 0.222 0.000 1.033 297 T CA 1.989 64.257 62.100 0.281 0.000 1.152 297 T CB -0.070 68.952 68.868 0.257 0.000 0.859 297 T HN 0.504 nan 8.240 nan 0.000 0.452 298 D N 0.610 121.181 120.400 0.284 0.000 2.263 298 D HA -0.050 4.582 4.640 -0.014 0.000 0.208 298 D C 2.139 178.514 176.300 0.124 0.000 0.971 298 D CA 0.706 54.839 54.000 0.221 0.000 0.867 298 D CB -0.168 40.819 40.800 0.310 0.000 0.929 298 D HN 0.431 nan 8.370 nan 0.000 0.492 299 Q N -0.626 119.220 119.800 0.076 0.000 2.319 299 Q HA 0.108 4.439 4.340 -0.014 0.000 0.202 299 Q C -0.028 175.935 176.000 -0.061 0.000 0.896 299 Q CA 0.149 55.912 55.803 -0.067 0.000 0.942 299 Q CB 0.491 29.079 28.738 -0.250 0.000 1.083 299 Q HN 0.120 nan 8.270 nan 0.000 0.510 300 T N 2.848 117.400 114.554 -0.003 0.000 2.769 300 T HA 0.150 4.492 4.350 -0.014 0.000 0.293 300 T C 0.247 174.957 174.700 0.017 0.000 0.931 300 T CA 0.241 62.356 62.100 0.026 0.000 1.139 300 T CB 0.501 69.444 68.868 0.124 0.000 0.881 300 T HN -0.090 nan 8.240 nan 0.000 0.532 301 K N 2.411 122.806 120.400 -0.009 0.000 2.267 301 K HA 0.728 5.040 4.320 -0.014 0.000 0.246 301 K C -1.027 175.547 176.600 -0.043 0.000 0.954 301 K CA -0.911 55.363 56.287 -0.022 0.000 0.824 301 K CB 2.506 34.987 32.500 -0.032 0.000 1.167 301 K HN 0.256 nan 8.250 nan 0.000 0.431 302 V N 2.266 122.155 119.914 -0.043 0.000 2.569 302 V HA 0.359 4.470 4.120 -0.014 0.000 0.301 302 V C -0.867 175.194 176.094 -0.054 0.000 1.044 302 V CA -0.854 61.408 62.300 -0.064 0.000 0.874 302 V CB 1.648 33.442 31.823 -0.049 0.000 1.002 302 V HN 0.846 nan 8.190 nan 0.000 0.424 303 M N 3.938 123.498 119.600 -0.068 0.000 2.181 303 M HA 0.660 5.131 4.480 -0.014 0.000 0.323 303 M C -0.018 176.253 176.300 -0.049 0.000 1.004 303 M CA 0.431 55.700 55.300 -0.051 0.000 0.941 303 M CB 0.940 33.510 32.600 -0.049 0.000 1.579 303 M HN 0.692 nan 8.290 nan 0.000 0.427 304 D N 3.687 124.066 120.400 -0.035 0.000 2.772 304 D HA -0.165 4.467 4.640 -0.014 0.000 0.233 304 D C 0.992 177.274 176.300 -0.031 0.000 1.143 304 D CA 2.193 56.176 54.000 -0.029 0.000 0.700 304 D CB -1.015 39.768 40.800 -0.027 0.000 1.076 304 D HN 1.398 nan 8.370 nan 0.000 0.430 305 G N -1.454 107.326 108.800 -0.033 0.000 2.382 305 G HA2 -0.429 3.522 3.960 -0.014 0.000 0.259 305 G HA3 -0.429 3.522 3.960 -0.014 0.000 0.259 305 G C 1.088 175.962 174.900 -0.044 0.000 1.009 305 G CA 1.635 46.716 45.100 -0.032 0.000 0.625 305 G HN 1.239 nan 8.290 nan 0.000 0.541 306 T N -3.413 111.107 114.554 -0.057 0.000 2.986 306 T HA 0.582 4.923 4.350 -0.014 0.000 0.264 306 T C 0.939 175.558 174.700 -0.135 0.000 0.964 306 T CA 0.812 62.869 62.100 -0.072 0.000 0.895 306 T CB 0.271 69.118 68.868 -0.035 0.000 1.163 306 T HN 0.483 nan 8.240 nan 0.000 0.517 307 M N 3.179 122.697 119.600 -0.136 0.000 2.084 307 M HA 0.548 5.019 4.480 -0.014 0.000 0.351 307 M C -1.721 174.423 176.300 -0.261 0.000 1.240 307 M CA -0.441 54.747 55.300 -0.185 0.000 1.083 307 M CB 0.776 33.309 32.600 -0.111 0.000 1.593 307 M HN -0.028 nan 8.290 nan 0.000 0.463 308 V N 5.882 125.502 119.914 -0.490 0.000 2.448 308 V HA 0.587 4.699 4.120 -0.014 0.000 0.295 308 V C -0.245 175.612 176.094 -0.394 0.000 1.025 308 V CA -0.848 61.135 62.300 -0.529 0.000 0.859 308 V CB 1.735 33.016 31.823 -0.902 0.000 0.988 308 V HN 0.784 nan 8.190 nan 0.000 0.431 309 R N 4.627 125.036 120.500 -0.152 0.000 2.514 309 R HA 0.746 5.077 4.340 -0.014 0.000 0.301 309 R C -1.372 174.932 176.300 0.007 0.000 0.962 309 R CA -0.387 55.687 56.100 -0.044 0.000 0.882 309 R CB 1.825 32.096 30.300 -0.048 0.000 1.143 309 R HN 0.790 nan 8.270 nan 0.000 0.452 310 I N 0.872 121.462 120.570 0.034 0.000 2.934 310 I HA 0.612 4.773 4.170 -0.014 0.000 0.306 310 I C -1.900 174.089 176.117 -0.214 0.000 1.110 310 I CA -1.202 60.058 61.300 -0.066 0.000 1.019 310 I CB 1.980 40.077 38.000 0.160 0.000 1.227 310 I HN 0.452 nan 8.210 nan 0.000 0.434 311 L N 2.756 123.715 121.223 -0.441 0.000 2.438 311 L HA 0.821 5.152 4.340 -0.014 0.000 0.270 311 L C -0.998 175.514 176.870 -0.598 0.000 0.972 311 L CA 0.105 54.655 54.840 -0.483 0.000 0.831 311 L CB 1.736 43.489 42.059 -0.510 0.000 1.273 311 L HN 0.870 nan 8.230 nan 0.000 0.405 312 S N 3.962 119.365 115.700 -0.495 0.000 2.614 312 S HA 0.653 5.115 4.470 -0.014 0.000 0.288 312 S C -1.538 172.890 174.600 -0.286 0.000 1.137 312 S CA -0.468 57.536 58.200 -0.327 0.000 0.992 312 S CB 0.546 63.715 63.200 -0.052 0.000 1.026 312 S HN 0.514 nan 8.310 nan 0.000 0.486 313 W N 4.174 125.383 121.300 -0.152 0.000 2.303 313 W HA 0.594 5.246 4.660 -0.013 0.000 0.334 313 W C -0.210 176.334 176.519 0.042 0.000 1.197 313 W CA -0.590 56.637 57.345 -0.196 0.000 1.262 313 W CB 0.566 29.575 29.460 -0.752 0.000 1.153 313 W HN 0.680 nan 8.180 nan 0.000 0.596 314 Y N -0.684 119.704 120.300 0.147 0.000 2.492 314 Y HA 0.339 4.880 4.550 -0.013 0.000 0.346 314 Y C -0.654 175.334 175.900 0.147 0.000 0.997 314 Y CA -1.706 56.475 58.100 0.135 0.000 1.025 314 Y CB 1.209 39.736 38.460 0.111 0.000 1.263 314 Y HN 0.270 nan 8.280 nan 0.000 0.454 315 D N 3.066 123.601 120.400 0.224 0.000 2.374 315 D HA 0.011 4.642 4.640 -0.014 0.000 0.240 315 D C 0.439 176.877 176.300 0.230 0.000 1.229 315 D CA 0.120 54.226 54.000 0.176 0.000 0.895 315 D CB 0.411 41.380 40.800 0.280 0.000 1.046 315 D HN 0.918 nan 8.370 nan 0.000 0.498 316 N N 2.838 121.587 118.700 0.083 0.000 2.364 316 N HA -0.180 4.551 4.740 -0.014 0.000 0.183 316 N C 0.994 176.633 175.510 0.215 0.000 1.022 316 N CA 0.995 54.153 53.050 0.180 0.000 0.883 316 N CB 0.052 38.545 38.487 0.010 0.000 0.965 316 N HN 0.462 nan 8.380 nan 0.000 0.438 317 E N -0.681 119.658 120.200 0.233 0.000 2.086 317 E HA -0.086 4.255 4.350 -0.014 0.000 0.190 317 E C 1.264 178.053 176.600 0.315 0.000 0.975 317 E CA 0.509 57.079 56.400 0.283 0.000 0.813 317 E CB -0.247 29.660 29.700 0.345 0.000 0.768 317 E HN 0.501 nan 8.360 nan 0.000 0.457 318 W N 1.281 122.635 121.300 0.090 0.000 2.539 318 W HA 0.023 4.676 4.660 -0.013 0.000 0.299 318 W C 2.184 178.708 176.519 0.009 0.000 1.165 318 W CA 1.302 58.633 57.345 -0.024 0.000 1.400 318 W CB -0.161 29.233 29.460 -0.110 0.000 1.123 318 W HN 0.091 nan 8.180 nan 0.000 0.533 319 G N 0.656 109.559 108.800 0.172 0.000 2.476 319 G HA2 -0.389 3.563 3.960 -0.014 0.000 0.218 319 G HA3 -0.389 3.563 3.960 -0.014 0.000 0.218 319 G C 1.369 176.288 174.900 0.032 0.000 1.164 319 G CA 1.147 46.296 45.100 0.081 0.000 0.768 319 G HN 0.303 nan 8.290 nan 0.000 0.560 320 F N 1.779 121.738 119.950 0.015 0.000 2.186 320 F HA -0.033 4.485 4.527 -0.015 0.000 0.299 320 F C 2.880 178.632 175.800 -0.081 0.000 1.090 320 F CA 1.699 59.697 58.000 -0.003 0.000 1.307 320 F CB 0.086 39.126 39.000 0.066 0.000 1.019 320 F HN 0.147 nan 8.300 nan 0.000 0.489 321 S N -0.750 114.964 115.700 0.024 0.000 2.406 321 S HA -0.134 4.327 4.470 -0.014 0.000 0.228 321 S C 2.128 176.522 174.600 -0.342 0.000 1.020 321 S CA 1.166 59.280 58.200 -0.142 0.000 0.965 321 S CB -0.297 62.818 63.200 -0.142 0.000 0.798 321 S HN 0.361 nan 8.310 nan 0.000 0.488 322 S N 1.598 117.028 115.700 -0.450 0.000 2.368 322 S HA -0.004 4.457 4.470 -0.014 0.000 0.224 322 S C 1.984 176.357 174.600 -0.379 0.000 1.029 322 S CA 0.774 58.699 58.200 -0.458 0.000 0.988 322 S CB -0.138 62.768 63.200 -0.489 0.000 0.838 322 S HN 0.367 nan 8.310 nan 0.000 0.462 323 R N 0.838 121.119 120.500 -0.365 0.000 2.115 323 R HA 0.142 4.473 4.340 -0.014 0.000 0.230 323 R C 2.129 178.178 176.300 -0.419 0.000 1.111 323 R CA 0.682 56.551 56.100 -0.384 0.000 0.976 323 R CB -0.686 29.420 30.300 -0.323 0.000 0.870 323 R HN 0.401 nan 8.270 nan 0.000 0.445 324 M N 0.583 119.913 119.600 -0.450 0.000 2.106 324 M HA -0.137 4.335 4.480 -0.014 0.000 0.259 324 M C 2.117 178.250 176.300 -0.279 0.000 1.068 324 M CA 1.605 56.693 55.300 -0.353 0.000 1.100 324 M CB -0.842 31.592 32.600 -0.277 0.000 1.351 324 M HN 0.012 nan 8.290 nan 0.000 0.404 325 S N 0.484 116.011 115.700 -0.289 0.000 2.368 325 S HA -0.123 4.339 4.470 -0.014 0.000 0.224 325 S C 1.401 175.815 174.600 -0.309 0.000 1.029 325 S CA 1.118 59.164 58.200 -0.258 0.000 0.988 325 S CB -0.300 62.758 63.200 -0.238 0.000 0.838 325 S HN 0.418 nan 8.310 nan 0.000 0.462 326 D N 1.264 121.398 120.400 -0.443 0.000 2.149 326 D HA -0.079 4.552 4.640 -0.014 0.000 0.198 326 D C 1.963 177.930 176.300 -0.554 0.000 0.990 326 D CA 1.284 54.869 54.000 -0.691 0.000 0.839 326 D CB -0.667 39.358 40.800 -1.293 0.000 0.948 326 D HN 0.324 nan 8.370 nan 0.000 0.460 327 T N 0.551 114.888 114.554 -0.361 0.000 2.770 327 T HA -0.024 4.318 4.350 -0.014 0.000 0.263 327 T C 2.057 176.702 174.700 -0.092 0.000 1.039 327 T CA 1.287 63.314 62.100 -0.121 0.000 1.142 327 T CB -0.242 68.571 68.868 -0.091 0.000 0.868 327 T HN 0.192 nan 8.240 nan 0.000 0.435 328 A N 1.200 123.940 122.820 -0.133 0.000 1.883 328 A HA -0.093 4.219 4.320 -0.014 0.000 0.217 328 A C 2.566 180.096 177.584 -0.090 0.000 1.186 328 A CA 1.572 53.545 52.037 -0.107 0.000 0.624 328 A CB -1.182 17.744 19.000 -0.124 0.000 0.822 328 A HN 0.337 nan 8.150 nan 0.000 0.444 329 V N -0.103 119.744 119.914 -0.113 0.000 2.252 329 V HA -0.313 3.798 4.120 -0.014 0.000 0.249 329 V C 3.080 179.151 176.094 -0.038 0.000 1.056 329 V CA 2.206 64.455 62.300 -0.086 0.000 1.022 329 V CB -1.410 30.346 31.823 -0.111 0.000 0.641 329 V HN 0.657 nan 8.190 nan 0.000 0.445 330 A N -0.224 122.594 122.820 -0.003 0.000 1.865 330 A HA -0.243 4.068 4.320 -0.014 0.000 0.217 330 A C 2.192 179.791 177.584 0.025 0.000 1.191 330 A CA 2.322 54.389 52.037 0.051 0.000 0.623 330 A CB -0.754 18.337 19.000 0.151 0.000 0.826 330 A HN 0.448 nan 8.150 nan 0.000 0.444 331 L N 0.266 121.498 121.223 0.015 0.000 2.042 331 L HA -0.093 4.238 4.340 -0.014 0.000 0.210 331 L C 2.441 179.308 176.870 -0.006 0.000 1.076 331 L CA 2.413 57.259 54.840 0.009 0.000 0.749 331 L CB -1.212 40.846 42.059 -0.002 0.000 0.893 331 L HN 0.346 nan 8.230 nan 0.000 0.432 332 G N -0.795 107.990 108.800 -0.024 0.000 2.469 332 G HA2 -0.336 3.616 3.960 -0.014 0.000 0.219 332 G HA3 -0.336 3.616 3.960 -0.014 0.000 0.219 332 G C 1.698 176.585 174.900 -0.022 0.000 1.150 332 G CA 1.020 46.100 45.100 -0.032 0.000 0.763 332 G HN 0.448 nan 8.290 nan 0.000 0.561 333 K N -0.245 120.146 120.400 -0.015 0.000 2.280 333 K HA 0.115 4.426 4.320 -0.014 0.000 0.202 333 K C 2.271 178.867 176.600 -0.008 0.000 1.047 333 K CA 0.468 56.748 56.287 -0.011 0.000 0.942 333 K CB -0.131 32.365 32.500 -0.006 0.000 0.739 333 K HN 0.318 nan 8.250 nan 0.000 0.457 334 L N 0.652 121.873 121.223 -0.003 0.000 2.375 334 L HA 0.088 4.420 4.340 -0.014 0.000 0.215 334 L C 1.198 178.064 176.870 -0.006 0.000 1.108 334 L CA -0.114 54.725 54.840 -0.002 0.000 0.830 334 L CB -0.201 41.862 42.059 0.007 0.000 0.959 334 L HN 0.083 nan 8.230 nan 0.000 0.457 335 I N 0.000 120.565 120.570 -0.008 0.000 2.984 335 I HA 0.000 4.161 4.170 -0.014 0.000 0.288 335 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 335 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494