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 1hmv_1_D DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KXXXXXWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFKKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRXXX XXXXXXXXXX XXXXXXXXXX HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWY 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.145 176.117 0.046 0.000 1.063 5 I CA 0.000 61.330 61.300 0.049 0.000 1.566 5 I CB 0.000 38.035 38.000 0.059 0.000 1.214 6 E N 2.225 122.449 120.200 0.039 0.000 2.259 6 E HA 0.278 4.628 4.350 0.000 0.000 0.281 6 E C -0.401 176.223 176.600 0.041 0.000 1.037 6 E CA -0.347 56.075 56.400 0.037 0.000 0.854 6 E CB 1.045 30.763 29.700 0.029 0.000 1.051 6 E HN 0.568 nan 8.360 nan 0.000 0.409 7 T N -0.728 113.853 114.554 0.045 0.000 2.916 7 T HA 0.116 4.466 4.350 0.000 0.000 0.303 7 T C 0.380 175.104 174.700 0.040 0.000 1.025 7 T CA -0.876 61.252 62.100 0.048 0.000 1.142 7 T CB 0.658 69.557 68.868 0.052 0.000 0.947 7 T HN 0.076 nan 8.240 nan 0.000 0.544 8 V N 6.844 126.780 119.914 0.036 0.000 2.455 8 V HA 0.276 4.396 4.120 0.000 0.000 0.273 8 V C -1.434 174.678 176.094 0.029 0.000 1.045 8 V CA -1.597 60.720 62.300 0.028 0.000 0.976 8 V CB 0.385 32.215 31.823 0.011 0.000 0.993 8 V HN 0.870 nan 8.190 nan 0.000 0.475 9 P HA 0.235 nan 4.420 nan 0.000 0.276 9 P C -0.705 176.618 177.300 0.039 0.000 1.243 9 P CA 0.168 63.290 63.100 0.037 0.000 0.768 9 P CB 1.387 33.115 31.700 0.046 0.000 0.856 10 V N 1.263 121.170 119.914 -0.012 0.000 2.914 10 V HA 0.848 4.968 4.120 0.000 0.000 0.314 10 V C -0.522 175.556 176.094 -0.028 0.000 1.084 10 V CA -1.085 61.206 62.300 -0.015 0.000 0.963 10 V CB 2.265 34.049 31.823 -0.066 0.000 1.025 10 V HN 0.698 nan 8.190 nan 0.000 0.432 11 K N 2.955 123.387 120.400 0.054 0.000 2.532 11 K HA 0.687 5.007 4.320 0.000 0.000 0.265 11 K C -1.164 175.530 176.600 0.157 0.000 0.948 11 K CA -1.034 55.358 56.287 0.175 0.000 0.842 11 K CB 2.257 34.824 32.500 0.112 0.000 1.392 11 K HN 0.701 nan 8.250 nan 0.000 0.436 12 L N 1.836 123.163 121.223 0.173 0.000 2.479 12 L HA 0.161 4.501 4.340 0.000 0.000 0.270 12 L C 0.472 177.324 176.870 -0.031 0.000 1.236 12 L CA -0.377 54.478 54.840 0.025 0.000 0.823 12 L CB 0.103 42.069 42.059 -0.155 0.000 1.098 12 L HN 0.592 nan 8.230 nan 0.000 0.500 13 K N 2.059 122.419 120.400 -0.068 0.000 2.319 13 K HA 0.128 4.448 4.320 0.000 0.000 0.265 13 K C -2.117 174.445 176.600 -0.064 0.000 1.000 13 K CA -1.358 54.877 56.287 -0.087 0.000 0.943 13 K CB -0.086 32.357 32.500 -0.095 0.000 0.950 13 K HN 0.402 nan 8.250 nan 0.000 0.485 14 P HA -0.138 nan 4.420 nan 0.000 0.258 14 P C 0.233 177.511 177.300 -0.036 0.000 1.172 14 P CA 0.703 63.776 63.100 -0.046 0.000 0.762 14 P CB 0.140 31.806 31.700 -0.056 0.000 0.764 15 G N 3.041 111.829 108.800 -0.020 0.000 2.314 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 15 G C -0.107 174.784 174.900 -0.014 0.000 1.059 15 G CA 0.043 45.137 45.100 -0.011 0.000 0.982 15 G HN 0.559 nan 8.290 nan 0.000 0.505 16 M N -0.455 119.132 119.600 -0.022 0.000 2.433 16 M HA 0.420 4.901 4.480 0.000 0.000 0.290 16 M C -0.750 175.524 176.300 -0.042 0.000 1.173 16 M CA -0.918 54.364 55.300 -0.030 0.000 0.905 16 M CB 2.177 34.747 32.600 -0.050 0.000 1.692 16 M HN 0.137 nan 8.290 nan 0.000 0.462 17 D N 0.776 121.170 120.400 -0.011 0.000 2.440 17 D HA 0.623 5.263 4.640 0.000 0.000 0.258 17 D C 0.239 176.496 176.300 -0.072 0.000 1.092 17 D CA 0.127 54.144 54.000 0.028 0.000 1.016 17 D CB 1.525 42.423 40.800 0.165 0.000 1.141 17 D HN 0.685 nan 8.370 nan 0.000 0.552 18 G N 0.048 108.778 108.800 -0.117 0.000 2.744 18 G HA2 0.253 4.213 3.960 0.000 0.000 0.257 18 G HA3 0.253 4.213 3.960 0.000 0.000 0.257 18 G C -2.163 172.808 174.900 0.120 0.000 1.244 18 G CA -0.693 44.168 45.100 -0.399 0.000 0.916 18 G HN 0.474 nan 8.290 nan 0.000 0.564 19 P HA 0.286 nan 4.420 nan 0.000 0.277 19 P C -0.986 176.491 177.300 0.295 0.000 1.240 19 P CA -0.236 62.969 63.100 0.176 0.000 0.798 19 P CB 1.329 33.111 31.700 0.136 0.000 0.979 20 K N 1.053 121.565 120.400 0.187 0.000 3.301 20 K HA 0.286 4.606 4.320 0.000 0.000 0.170 20 K C -0.739 175.924 176.600 0.105 0.000 1.061 20 K CA -0.404 55.968 56.287 0.141 0.000 0.807 20 K CB 1.063 33.610 32.500 0.078 0.000 0.889 20 K HN 0.185 nan 8.250 nan 0.000 0.564 21 V N 1.918 121.903 119.914 0.118 0.000 2.498 21 V HA 0.153 4.273 4.120 0.000 0.000 0.279 21 V C 0.445 176.589 176.094 0.084 0.000 1.048 21 V CA -0.485 61.880 62.300 0.109 0.000 0.967 21 V CB 0.980 32.879 31.823 0.125 0.000 0.988 21 V HN 0.336 nan 8.190 nan 0.000 0.473 22 K N 3.002 123.455 120.400 0.088 0.000 2.258 22 K HA 0.282 4.602 4.320 0.000 0.000 0.264 22 K C -0.117 176.503 176.600 0.035 0.000 1.007 22 K CA -0.366 55.962 56.287 0.068 0.000 0.941 22 K CB 0.553 33.106 32.500 0.088 0.000 0.966 22 K HN 0.628 nan 8.250 nan 0.000 0.480 23 Q N 2.046 121.831 119.800 -0.026 0.000 2.259 23 Q HA 0.120 4.460 4.340 0.000 0.000 0.249 23 Q C -1.148 174.829 176.000 -0.037 0.000 0.914 23 Q CA -0.472 55.224 55.803 -0.179 0.000 0.904 23 Q CB 0.663 29.312 28.738 -0.150 0.000 1.213 23 Q HN 0.354 nan 8.270 nan 0.000 0.428 24 W N 3.352 124.651 121.300 -0.001 0.000 2.237 24 W HA 0.390 5.050 4.660 0.000 0.000 0.335 24 W C -2.151 174.335 176.519 -0.056 0.000 1.230 24 W CA -2.718 54.603 57.345 -0.039 0.000 1.253 24 W CB -0.894 28.514 29.460 -0.088 0.000 1.129 24 W HN 0.568 nan 8.180 nan 0.000 0.590 25 P HA 0.111 nan 4.420 nan 0.000 0.268 25 P C -0.310 177.026 177.300 0.059 0.000 1.204 25 P CA 0.403 63.544 63.100 0.068 0.000 0.768 25 P CB 0.559 32.275 31.700 0.025 0.000 0.842 26 L N 1.898 123.133 121.223 0.020 0.000 2.333 26 L HA 0.469 4.809 4.340 0.000 0.000 0.269 26 L C 0.635 177.489 176.870 -0.026 0.000 1.010 26 L CA -0.931 53.909 54.840 0.000 0.000 0.818 26 L CB 1.907 43.955 42.059 -0.018 0.000 1.306 26 L HN 0.321 nan 8.230 nan 0.000 0.430 27 T N -2.875 111.657 114.554 -0.037 0.000 2.901 27 T HA 0.006 4.356 4.350 0.000 0.000 0.301 27 T C 0.911 175.579 174.700 -0.054 0.000 1.012 27 T CA -0.469 61.610 62.100 -0.036 0.000 1.135 27 T CB 1.057 69.912 68.868 -0.023 0.000 0.936 27 T HN 0.793 nan 8.240 nan 0.000 0.539 28 E N 0.895 121.073 120.200 -0.038 0.000 2.401 28 E HA -0.272 4.078 4.350 0.000 0.000 0.204 28 E C 1.045 177.604 176.600 -0.069 0.000 1.036 28 E CA 1.392 57.766 56.400 -0.043 0.000 0.856 28 E CB 0.140 29.826 29.700 -0.023 0.000 0.770 28 E HN 0.762 nan 8.360 nan 0.000 0.527 29 E N 0.223 120.374 120.200 -0.081 0.000 2.065 29 E HA 0.006 4.356 4.350 0.000 0.000 0.191 29 E C 1.770 178.191 176.600 -0.299 0.000 0.960 29 E CA 0.795 57.120 56.400 -0.125 0.000 0.824 29 E CB -0.097 29.584 29.700 -0.032 0.000 0.793 29 E HN 0.105 nan 8.360 nan 0.000 0.459 30 K N 0.606 120.807 120.400 -0.332 0.000 2.152 30 K HA -0.110 4.210 4.320 0.000 0.000 0.206 30 K C 2.107 178.468 176.600 -0.400 0.000 1.048 30 K CA 1.047 57.014 56.287 -0.533 0.000 0.933 30 K CB -0.280 32.043 32.500 -0.295 0.000 0.721 30 K HN 0.107 nan 8.250 nan 0.000 0.447 31 I N 1.428 121.858 120.570 -0.233 0.000 2.076 31 I HA -0.360 3.810 4.170 0.000 0.000 0.237 31 I C 2.235 178.243 176.117 -0.182 0.000 1.059 31 I CA 1.559 62.762 61.300 -0.162 0.000 1.317 31 I CB -0.375 37.566 38.000 -0.098 0.000 1.037 31 I HN 0.154 nan 8.210 nan 0.000 0.398 32 K N 0.864 121.160 120.400 -0.173 0.000 2.077 32 K HA -0.282 4.038 4.320 0.000 0.000 0.213 32 K C 2.213 178.688 176.600 -0.208 0.000 1.051 32 K CA 1.908 58.104 56.287 -0.151 0.000 0.929 32 K CB -0.478 31.948 32.500 -0.124 0.000 0.715 32 K HN 0.408 nan 8.250 nan 0.000 0.451 33 A N 1.682 124.276 122.820 -0.377 0.000 1.859 33 A HA -0.219 4.101 4.320 0.000 0.000 0.217 33 A C 2.220 179.623 177.584 -0.303 0.000 1.198 33 A CA 1.691 53.424 52.037 -0.507 0.000 0.629 33 A CB -0.936 17.322 19.000 -1.236 0.000 0.830 33 A HN 0.202 nan 8.150 nan 0.000 0.446 34 L N -0.563 120.486 121.223 -0.290 0.000 1.971 34 L HA -0.240 4.100 4.340 0.000 0.000 0.215 34 L C 2.551 179.343 176.870 -0.130 0.000 1.072 34 L CA 1.707 56.435 54.840 -0.187 0.000 0.758 34 L CB -0.921 41.042 42.059 -0.159 0.000 0.889 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 V N -0.238 119.616 119.914 -0.100 0.000 2.313 35 V HA -0.326 3.794 4.120 0.000 0.000 0.253 35 V C 2.581 178.648 176.094 -0.045 0.000 1.070 35 V CA 1.986 64.258 62.300 -0.046 0.000 1.057 35 V CB -0.596 31.209 31.823 -0.031 0.000 0.653 35 V HN 0.485 nan 8.190 nan 0.000 0.450 36 E N -0.229 119.932 120.200 -0.065 0.000 2.076 36 E HA -0.054 4.296 4.350 0.000 0.000 0.190 36 E C 2.169 178.734 176.600 -0.059 0.000 0.979 36 E CA 1.111 57.482 56.400 -0.047 0.000 0.807 36 E CB -0.312 29.365 29.700 -0.039 0.000 0.761 36 E HN 0.621 nan 8.360 nan 0.000 0.454 37 I N 0.693 121.215 120.570 -0.079 0.000 2.248 37 I HA -0.331 3.839 4.170 0.000 0.000 0.248 37 I C 2.404 178.445 176.117 -0.126 0.000 1.107 37 I CA 0.934 62.180 61.300 -0.091 0.000 1.373 37 I CB -0.515 37.428 38.000 -0.094 0.000 1.055 37 I HN 0.095 nan 8.210 nan 0.000 0.418 38 C N 0.543 119.752 119.300 -0.151 0.000 2.518 38 C HA -0.111 4.349 4.460 0.000 0.000 0.279 38 C C 3.209 178.122 174.990 -0.128 0.000 1.279 38 C CA 1.385 60.255 59.018 -0.246 0.000 1.703 38 C CB -1.213 26.247 27.740 -0.468 0.000 2.072 38 C HN 0.619 nan 8.230 nan 0.000 0.487 39 T N -0.014 114.523 114.554 -0.029 0.000 2.760 39 T HA -0.236 4.114 4.350 0.000 0.000 0.269 39 T C 1.451 176.149 174.700 -0.004 0.000 1.047 39 T CA 1.874 63.993 62.100 0.031 0.000 1.139 39 T CB -0.350 68.534 68.868 0.028 0.000 0.855 39 T HN 0.503 nan 8.240 nan 0.000 0.471 40 E N 1.185 121.360 120.200 -0.042 0.000 2.016 40 E HA 0.075 4.425 4.350 0.000 0.000 0.190 40 E C 2.357 178.913 176.600 -0.073 0.000 0.985 40 E CA 1.058 57.425 56.400 -0.054 0.000 0.802 40 E CB -0.523 29.137 29.700 -0.067 0.000 0.762 40 E HN 0.581 nan 8.360 nan 0.000 0.448 41 M N 0.701 120.231 119.600 -0.116 0.000 2.192 41 M HA -0.231 4.249 4.480 0.000 0.000 0.259 41 M C 2.263 178.514 176.300 -0.081 0.000 1.071 41 M CA 1.473 56.684 55.300 -0.148 0.000 1.082 41 M CB -0.310 32.160 32.600 -0.216 0.000 1.373 41 M HN 0.128 nan 8.290 nan 0.000 0.408 42 E N 0.862 121.048 120.200 -0.024 0.000 2.047 42 E HA -0.203 4.147 4.350 0.000 0.000 0.191 42 E C 1.838 178.446 176.600 0.013 0.000 0.987 42 E CA 1.308 57.738 56.400 0.051 0.000 0.799 42 E CB 0.118 29.909 29.700 0.151 0.000 0.752 42 E HN 0.453 nan 8.360 nan 0.000 0.449 43 K N 0.179 120.578 120.400 -0.001 0.000 2.063 43 K HA -0.178 4.142 4.320 0.000 0.000 0.208 43 K C 1.985 178.575 176.600 -0.018 0.000 1.048 43 K CA 1.639 57.921 56.287 -0.009 0.000 0.928 43 K CB -0.069 32.422 32.500 -0.014 0.000 0.713 43 K HN 0.065 nan 8.250 nan 0.000 0.442 44 E N -0.474 119.705 120.200 -0.035 0.000 2.478 44 E HA -0.012 4.338 4.350 0.000 0.000 0.198 44 E C 0.879 177.466 176.600 -0.021 0.000 1.046 44 E CA 0.672 57.049 56.400 -0.037 0.000 0.870 44 E CB 0.044 29.702 29.700 -0.071 0.000 0.818 44 E HN 0.483 nan 8.360 nan 0.000 0.527 45 G N 0.852 109.642 108.800 -0.015 0.000 2.179 45 G HA2 -0.416 3.544 3.960 0.000 0.000 0.257 45 G HA3 -0.416 3.544 3.960 0.000 0.000 0.257 45 G C 0.855 175.759 174.900 0.007 0.000 1.010 45 G CA 0.837 45.938 45.100 0.001 0.000 0.736 45 G HN 0.347 nan 8.290 nan 0.000 0.513 46 K N -0.926 119.462 120.400 -0.020 0.000 2.296 46 K HA 0.303 4.623 4.320 0.000 0.000 0.200 46 K C 1.452 178.015 176.600 -0.060 0.000 1.048 46 K CA 0.877 57.163 56.287 -0.000 0.000 0.966 46 K CB 0.267 32.745 32.500 -0.037 0.000 0.754 46 K HN 0.613 nan 8.250 nan 0.000 0.466 47 I N -0.879 119.643 120.570 -0.080 0.000 3.617 47 I HA 0.236 4.406 4.170 0.000 0.000 0.283 47 I C -0.560 175.583 176.117 0.043 0.000 1.160 47 I CA -1.186 60.075 61.300 -0.067 0.000 1.084 47 I CB 2.079 40.053 38.000 -0.045 0.000 1.365 47 I HN -0.142 nan 8.210 nan 0.000 0.494 48 S N -0.180 115.578 115.700 0.097 0.000 2.604 48 S HA 0.342 4.812 4.470 0.000 0.000 0.296 48 S C -1.324 173.206 174.600 -0.116 0.000 1.097 48 S CA -1.232 56.977 58.200 0.014 0.000 0.883 48 S CB 0.962 64.153 63.200 -0.014 0.000 1.081 48 S HN 0.475 nan 8.310 nan 0.000 0.448 49 K N 1.838 122.063 120.400 -0.292 0.000 2.436 49 K HA 0.510 4.830 4.320 0.000 0.000 0.275 49 K C 0.226 176.662 176.600 -0.273 0.000 0.999 49 K CA 0.052 56.048 56.287 -0.486 0.000 0.980 49 K CB 0.214 32.419 32.500 -0.492 0.000 0.919 49 K HN 0.713 nan 8.250 nan 0.000 0.484 50 I N -2.462 117.952 120.570 -0.260 0.000 3.322 50 I HA 0.665 4.835 4.170 0.000 0.000 0.313 50 I C 0.069 176.102 176.117 -0.140 0.000 1.129 50 I CA -1.093 60.113 61.300 -0.156 0.000 0.963 50 I CB 1.971 39.899 38.000 -0.120 0.000 1.273 50 I HN 0.561 nan 8.210 nan 0.000 0.473 51 G N 0.290 109.033 108.800 -0.096 0.000 2.671 51 G HA2 0.579 4.539 3.960 0.000 0.000 0.275 51 G HA3 0.579 4.539 3.960 0.000 0.000 0.275 51 G C -2.038 172.824 174.900 -0.064 0.000 1.368 51 G CA -1.037 44.014 45.100 -0.081 0.000 1.044 51 G HN 0.601 nan 8.290 nan 0.000 0.543 52 P HA 0.018 nan 4.420 nan 0.000 0.240 52 P C 0.918 178.191 177.300 -0.045 0.000 1.190 52 P CA 0.716 63.788 63.100 -0.045 0.000 0.781 52 P CB 0.421 32.096 31.700 -0.041 0.000 0.931 53 E N 0.811 120.984 120.200 -0.045 0.000 2.512 53 E HA -0.084 4.266 4.350 0.000 0.000 0.195 53 E C -0.032 176.541 176.600 -0.044 0.000 1.083 53 E CA 0.044 56.417 56.400 -0.044 0.000 0.873 53 E CB -1.181 28.496 29.700 -0.039 0.000 0.897 53 E HN 0.308 nan 8.360 nan 0.000 0.514 54 N N 2.488 121.167 118.700 -0.034 0.000 2.817 54 N HA 0.117 4.857 4.740 0.000 0.000 0.234 54 N C -1.580 173.910 175.510 -0.032 0.000 1.066 54 N CA -1.687 51.365 53.050 0.004 0.000 0.926 54 N CB 1.049 39.557 38.487 0.035 0.000 1.176 54 N HN -0.186 nan 8.380 nan 0.000 0.506 55 P HA -0.207 nan 4.420 nan 0.000 0.225 55 P C -0.551 176.546 177.300 -0.339 0.000 1.141 55 P CA 1.082 64.003 63.100 -0.298 0.000 0.774 55 P CB 0.026 31.443 31.700 -0.472 0.000 0.760 56 Y N 0.095 120.411 120.300 0.026 0.000 2.374 56 Y HA 0.560 5.110 4.550 0.000 0.000 0.322 56 Y C 1.200 177.133 175.900 0.054 0.000 1.275 56 Y CA -0.511 57.621 58.100 0.054 0.000 1.307 56 Y CB 0.690 39.196 38.460 0.076 0.000 1.282 56 Y HN -0.093 nan 8.280 nan 0.000 0.509 57 N N -0.511 118.349 118.700 0.266 0.000 2.846 57 N HA 0.170 4.910 4.740 0.000 0.000 0.248 57 N C -2.060 173.556 175.510 0.177 0.000 1.097 57 N CA -0.274 52.889 53.050 0.187 0.000 1.013 57 N CB 1.742 40.299 38.487 0.117 0.000 1.686 57 N HN 0.662 nan 8.380 nan 0.000 0.520 58 T N 2.825 117.487 114.554 0.179 0.000 2.863 58 T HA 0.587 4.937 4.350 0.000 0.000 0.285 58 T C -2.637 172.069 174.700 0.010 0.000 1.009 58 T CA -1.078 61.100 62.100 0.131 0.000 0.989 58 T CB 2.312 71.295 68.868 0.193 0.000 1.004 58 T HN 0.338 nan 8.240 nan 0.000 0.455 59 P HA 0.466 nan 4.420 nan 0.000 0.281 59 P C -0.947 176.148 177.300 -0.342 0.000 1.249 59 P CA -0.520 62.377 63.100 -0.340 0.000 0.810 59 P CB 1.190 32.504 31.700 -0.643 0.000 1.008 60 V N -0.419 119.246 119.914 -0.414 0.000 3.046 60 V HA 0.868 4.988 4.120 0.000 0.000 0.316 60 V C -0.450 175.586 176.094 -0.096 0.000 1.104 60 V CA -0.905 61.231 62.300 -0.272 0.000 1.006 60 V CB 1.454 33.050 31.823 -0.378 0.000 1.058 60 V HN 0.675 nan 8.190 nan 0.000 0.440 61 F N -0.882 118.901 119.950 -0.279 0.000 2.713 61 F HA 0.940 5.467 4.527 0.000 0.000 0.311 61 F C -0.440 175.332 175.800 -0.047 0.000 1.141 61 F CA -1.277 56.656 58.000 -0.112 0.000 0.939 61 F CB 1.107 40.209 39.000 0.171 0.000 1.325 61 F HN 0.832 nan 8.300 nan 0.000 0.453 62 A N 3.113 126.030 122.820 0.161 0.000 2.280 62 A HA 0.633 4.953 4.320 0.000 0.000 0.320 62 A C -0.374 177.405 177.584 0.325 0.000 1.366 62 A CA -0.587 51.518 52.037 0.113 0.000 0.938 62 A CB -0.170 18.727 19.000 -0.171 0.000 1.157 62 A HN 0.974 nan 8.150 nan 0.000 0.536 63 I N 1.515 122.212 120.570 0.213 0.000 3.110 63 I HA 0.578 4.748 4.170 0.000 0.000 0.314 63 I C -0.122 176.135 176.117 0.234 0.000 1.020 63 I CA -0.697 60.722 61.300 0.200 0.000 1.169 63 I CB 1.256 39.308 38.000 0.087 0.000 1.437 63 I HN 0.600 nan 8.210 nan 0.000 0.595 64 K N 4.564 124.976 120.400 0.020 0.000 2.690 64 K HA 0.367 4.687 4.320 0.000 0.000 0.264 64 K C -1.617 174.846 176.600 -0.228 0.000 1.040 64 K CA -0.658 55.476 56.287 -0.255 0.000 0.946 64 K CB 1.267 33.291 32.500 -0.794 0.000 1.268 64 K HN 0.635 nan 8.250 nan 0.000 0.473 72 R N 2.507 123.179 120.500 0.286 0.000 2.673 72 R HA 0.474 4.814 4.340 0.000 0.000 0.281 72 R C -1.061 175.264 176.300 0.042 0.000 0.991 72 R CA -0.995 55.170 56.100 0.108 0.000 0.896 72 R CB 2.141 32.464 30.300 0.038 0.000 1.201 72 R HN 0.492 nan 8.270 nan 0.000 0.457 73 K N 3.605 123.986 120.400 -0.031 0.000 2.249 73 K HA 0.269 4.589 4.320 0.000 0.000 0.280 73 K C -1.375 175.109 176.600 -0.194 0.000 1.033 73 K CA -0.417 55.791 56.287 -0.132 0.000 0.946 73 K CB 0.774 33.196 32.500 -0.130 0.000 1.005 73 K HN 0.345 nan 8.250 nan 0.000 0.469 74 L N 5.255 126.258 121.223 -0.366 0.000 2.404 74 L HA 0.314 4.654 4.340 0.000 0.000 0.272 74 L C -1.479 175.081 176.870 -0.517 0.000 0.980 74 L CA -0.609 53.918 54.840 -0.522 0.000 0.836 74 L CB 1.954 43.392 42.059 -1.035 0.000 1.238 74 L HN 0.351 nan 8.230 nan 0.000 0.408 75 V N 2.958 122.621 119.914 -0.419 0.000 2.394 75 V HA 0.296 4.416 4.120 0.000 0.000 0.282 75 V C -0.056 175.867 176.094 -0.285 0.000 1.031 75 V CA -0.635 61.345 62.300 -0.533 0.000 0.881 75 V CB 1.521 32.688 31.823 -1.093 0.000 0.982 75 V HN 0.684 nan 8.190 nan 0.000 0.451 76 D N 3.442 123.849 120.400 0.011 0.000 2.801 76 D HA 0.165 4.805 4.640 0.000 0.000 0.232 76 D C 0.859 177.263 176.300 0.173 0.000 1.128 76 D CA -0.217 53.941 54.000 0.264 0.000 1.003 76 D CB -0.242 40.881 40.800 0.539 0.000 1.110 76 D HN 0.394 nan 8.370 nan 0.000 0.477 77 F N 0.926 120.965 119.950 0.148 0.000 2.605 77 F HA -0.064 4.463 4.527 0.000 0.000 0.296 77 F C 2.021 177.897 175.800 0.126 0.000 1.146 77 F CA 0.426 58.502 58.000 0.127 0.000 1.478 77 F CB -0.326 38.762 39.000 0.146 0.000 1.107 77 F HN 0.267 nan 8.300 nan 0.000 0.600 78 R N 0.058 120.713 120.500 0.260 0.000 2.165 78 R HA -0.239 4.101 4.340 0.000 0.000 0.254 78 R C 2.073 178.444 176.300 0.118 0.000 1.153 78 R CA 1.816 57.996 56.100 0.134 0.000 0.971 78 R CB -0.432 29.867 30.300 -0.001 0.000 0.878 78 R HN 0.296 nan 8.270 nan 0.000 0.449 79 E N 0.637 120.919 120.200 0.136 0.000 2.015 79 E HA -0.166 4.184 4.350 0.000 0.000 0.191 79 E C 2.064 178.730 176.600 0.109 0.000 0.991 79 E CA 0.809 57.272 56.400 0.105 0.000 0.802 79 E CB -0.408 29.357 29.700 0.109 0.000 0.759 79 E HN 0.152 nan 8.360 nan 0.000 0.447 80 L N 2.275 123.591 121.223 0.154 0.000 2.129 80 L HA -0.206 4.134 4.340 0.000 0.000 0.212 80 L C 1.649 178.627 176.870 0.180 0.000 1.087 80 L CA 1.588 56.487 54.840 0.098 0.000 0.757 80 L CB -0.452 41.616 42.059 0.015 0.000 0.896 80 L HN 0.042 nan 8.230 nan 0.000 0.434 81 N N -0.024 118.801 118.700 0.209 0.000 2.142 81 N HA -0.174 4.566 4.740 0.000 0.000 0.186 81 N C 1.735 177.292 175.510 0.079 0.000 1.023 81 N CA 1.581 54.733 53.050 0.171 0.000 0.852 81 N CB -0.192 38.385 38.487 0.150 0.000 0.998 81 N HN 0.485 nan 8.380 nan 0.000 0.424 82 K N 0.893 121.326 120.400 0.056 0.000 2.097 82 K HA -0.024 4.296 4.320 0.000 0.000 0.206 82 K C 1.839 178.435 176.600 -0.007 0.000 1.049 82 K CA 0.942 57.235 56.287 0.010 0.000 0.933 82 K CB -0.032 32.469 32.500 0.003 0.000 0.717 82 K HN 0.174 nan 8.250 nan 0.000 0.442 83 R N 0.412 120.915 120.500 0.006 0.000 2.299 83 R HA 0.056 4.396 4.340 0.000 0.000 0.197 83 R C 0.316 176.610 176.300 -0.010 0.000 0.971 83 R CA 0.316 56.399 56.100 -0.028 0.000 1.030 83 R CB 0.161 30.420 30.300 -0.069 0.000 0.932 83 R HN 0.009 nan 8.270 nan 0.000 0.477 84 T N 2.593 117.181 114.554 0.057 0.000 2.869 84 T HA 0.027 4.377 4.350 0.000 0.000 0.295 84 T C 0.058 174.666 174.700 -0.152 0.000 0.987 84 T CA -0.403 61.751 62.100 0.089 0.000 1.109 84 T CB 1.174 70.195 68.868 0.254 0.000 0.932 84 T HN 0.249 nan 8.240 nan 0.000 0.518 85 Q N 3.288 122.937 119.800 -0.253 0.000 2.310 85 Q HA 0.003 4.343 4.340 0.000 0.000 0.315 85 Q C -0.523 175.017 176.000 -0.767 0.000 1.081 85 Q CA -0.134 55.405 55.803 -0.441 0.000 0.981 85 Q CB 0.425 28.892 28.738 -0.452 0.000 1.184 85 Q HN 0.486 nan 8.270 nan 0.000 0.389 86 D N 1.608 121.689 120.400 -0.532 0.000 2.362 86 D HA 0.100 4.740 4.640 0.000 0.000 0.238 86 D C -0.687 175.156 176.300 -0.762 0.000 1.212 86 D CA 0.544 54.248 54.000 -0.493 0.000 0.902 86 D CB 0.333 40.986 40.800 -0.246 0.000 1.180 86 D HN 0.388 nan 8.370 nan 0.000 0.445 87 F N 0.005 119.940 119.950 -0.026 0.000 2.467 87 F HA 0.319 4.846 4.527 0.000 0.000 0.336 87 F C 0.717 176.627 175.800 0.184 0.000 1.123 87 F CA -0.697 57.314 58.000 0.018 0.000 0.964 87 F CB 1.404 40.347 39.000 -0.096 0.000 1.136 87 F HN 0.527 nan 8.300 nan 0.000 0.447 88 W N 1.941 123.298 121.300 0.094 0.000 2.312 88 W HA 0.072 4.732 4.660 0.000 0.000 0.155 88 W C 1.195 177.739 176.519 0.042 0.000 0.780 88 W CA 0.048 57.419 57.345 0.044 0.000 1.051 88 W CB 0.155 29.613 29.460 -0.003 0.000 0.633 88 W HN 0.288 nan 8.180 nan 0.000 0.719 89 E N 1.202 121.741 120.200 0.566 0.000 2.006 89 E HA -0.070 4.280 4.350 0.000 0.000 0.192 89 E C 0.745 177.415 176.600 0.116 0.000 0.993 89 E CA 1.329 57.919 56.400 0.317 0.000 0.808 89 E CB -0.805 29.074 29.700 0.298 0.000 0.764 89 E HN 0.036 nan 8.360 nan 0.000 0.449 90 V N 3.278 123.283 119.914 0.151 0.000 2.223 90 V HA 0.026 4.146 4.120 0.000 0.000 0.249 90 V C 0.523 176.652 176.094 0.058 0.000 1.233 90 V CA -0.090 62.245 62.300 0.058 0.000 1.131 90 V CB -0.297 31.541 31.823 0.024 0.000 1.298 90 V HN 0.190 nan 8.190 nan 0.000 0.498 91 Q N 3.541 123.345 119.800 0.006 0.000 2.388 91 Q HA 0.011 4.351 4.340 0.000 0.000 0.302 91 Q C -0.086 175.921 176.000 0.011 0.000 1.149 91 Q CA 0.061 55.861 55.803 -0.004 0.000 1.014 91 Q CB 0.311 29.002 28.738 -0.079 0.000 1.072 91 Q HN 0.701 nan 8.270 nan 0.000 0.395 92 L N 4.956 126.209 121.223 0.050 0.000 2.500 92 L HA 0.138 4.478 4.340 0.000 0.000 0.272 92 L C 0.656 177.537 176.870 0.018 0.000 1.149 92 L CA 0.762 55.604 54.840 0.003 0.000 0.897 92 L CB -0.021 42.065 42.059 0.044 0.000 1.178 92 L HN 1.012 nan 8.230 nan 0.000 0.473 93 G N 6.124 114.915 108.800 -0.016 0.000 2.290 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.270 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.270 93 G C 0.696 175.666 174.900 0.117 0.000 0.891 93 G CA 0.450 45.556 45.100 0.009 0.000 1.321 93 G HN 0.742 nan 8.290 nan 0.000 0.425 94 I N 1.583 122.199 120.570 0.077 0.000 2.631 94 I HA -0.130 4.040 4.170 0.000 0.000 0.108 94 I C -0.345 175.847 176.117 0.124 0.000 1.357 94 I CA 0.551 61.895 61.300 0.073 0.000 0.925 94 I CB -1.035 36.985 38.000 0.032 0.000 1.515 94 I HN 0.370 nan 8.210 nan 0.000 0.871 95 P HA -0.040 nan 4.420 nan 0.000 0.275 95 P C -0.771 176.626 177.300 0.163 0.000 1.228 95 P CA 0.228 63.402 63.100 0.123 0.000 0.786 95 P CB 0.371 32.116 31.700 0.075 0.000 0.927 96 H N 3.650 122.775 119.070 0.091 0.000 2.803 96 H HA 0.078 4.634 4.556 0.000 0.000 0.330 96 H C -1.381 173.898 175.328 -0.082 0.000 1.057 96 H CA -1.016 55.002 56.048 -0.050 0.000 1.458 96 H CB 0.470 30.166 29.762 -0.110 0.000 1.470 96 H HN 0.246 nan 8.280 nan 0.000 0.560 97 P HA -0.272 nan 4.420 nan 0.000 0.216 97 P C 0.800 178.059 177.300 -0.069 0.000 1.167 97 P CA 3.093 66.047 63.100 -0.243 0.000 0.933 97 P CB 0.084 31.561 31.700 -0.372 0.000 0.793 98 A N -3.567 119.257 122.820 0.006 0.000 4.030 98 A HA -0.235 4.085 4.320 0.000 0.000 0.261 98 A C 1.928 179.511 177.584 -0.001 0.000 0.920 98 A CA 1.899 53.980 52.037 0.073 0.000 1.304 98 A CB -2.694 16.353 19.000 0.078 0.000 1.035 98 A HN 0.433 nan 8.150 nan 0.000 0.829 99 G N -0.879 107.900 108.800 -0.035 0.000 2.411 99 G HA2 0.180 4.140 3.960 0.000 0.000 0.213 99 G HA3 0.180 4.140 3.960 0.000 0.000 0.213 99 G C 1.428 176.299 174.900 -0.047 0.000 1.166 99 G CA 0.922 46.000 45.100 -0.037 0.000 0.802 99 G HN 0.665 nan 8.290 nan 0.000 0.533 100 L N 0.361 121.544 121.223 -0.066 0.000 2.034 100 L HA -0.271 4.069 4.340 0.000 0.000 0.217 100 L C 3.032 179.882 176.870 -0.033 0.000 1.077 100 L CA 1.998 56.810 54.840 -0.047 0.000 0.769 100 L CB -0.340 41.671 42.059 -0.079 0.000 0.890 100 L HN 0.262 nan 8.230 nan 0.000 0.435 101 K N -0.098 120.280 120.400 -0.036 0.000 2.059 101 K HA -0.259 4.061 4.320 0.000 0.000 0.212 101 K C 1.998 178.571 176.600 -0.044 0.000 1.050 101 K CA 1.856 58.118 56.287 -0.041 0.000 0.927 101 K CB -0.204 32.250 32.500 -0.077 0.000 0.714 101 K HN 0.382 nan 8.250 nan 0.000 0.447 102 K N 0.915 121.286 120.400 -0.050 0.000 2.305 102 K HA 0.033 4.353 4.320 0.000 0.000 0.199 102 K C 0.330 176.878 176.600 -0.086 0.000 1.047 102 K CA 0.286 56.538 56.287 -0.058 0.000 0.976 102 K CB 0.192 32.667 32.500 -0.041 0.000 0.765 102 K HN 0.096 nan 8.250 nan 0.000 0.474 103 K N 1.603 121.944 120.400 -0.099 0.000 2.380 103 K HA -0.044 4.276 4.320 0.000 0.000 0.267 103 K C 0.944 177.424 176.600 -0.200 0.000 0.990 103 K CA 0.141 56.347 56.287 -0.136 0.000 0.946 103 K CB 0.594 33.014 32.500 -0.134 0.000 0.937 103 K HN -0.050 nan 8.250 nan 0.000 0.491 104 K N 0.824 121.093 120.400 -0.218 0.000 2.209 104 K HA -0.126 4.194 4.320 0.000 0.000 0.204 104 K C -0.327 175.918 176.600 -0.592 0.000 1.048 104 K CA 1.235 57.355 56.287 -0.279 0.000 0.940 104 K CB 0.170 32.557 32.500 -0.188 0.000 0.729 104 K HN 0.633 nan 8.250 nan 0.000 0.451 105 S N -0.815 114.577 115.700 -0.512 0.000 2.590 105 S HA 0.344 4.814 4.470 0.000 0.000 0.286 105 S C -0.926 173.585 174.600 -0.148 0.000 1.147 105 S CA -1.238 56.628 58.200 -0.557 0.000 0.963 105 S CB 1.575 64.471 63.200 -0.507 0.000 1.124 105 S HN -0.107 nan 8.310 nan 0.000 0.458 106 V N 2.410 122.321 119.914 -0.005 0.000 2.667 106 V HA 0.838 4.958 4.120 0.000 0.000 0.308 106 V C -0.039 176.166 176.094 0.186 0.000 1.048 106 V CA -0.364 62.011 62.300 0.125 0.000 0.928 106 V CB 2.105 34.032 31.823 0.174 0.000 1.004 106 V HN 1.050 nan 8.190 nan 0.000 0.444 107 T N 2.596 117.250 114.554 0.167 0.000 2.912 107 T HA 0.574 4.924 4.350 0.000 0.000 0.299 107 T C -0.659 174.012 174.700 -0.048 0.000 1.052 107 T CA -0.510 61.628 62.100 0.063 0.000 0.996 107 T CB 1.820 70.703 68.868 0.025 0.000 1.070 107 T HN 0.697 nan 8.240 nan 0.000 0.465 108 V N 1.803 121.617 119.914 -0.166 0.000 2.483 108 V HA 0.791 4.911 4.120 0.000 0.000 0.295 108 V C -0.643 175.325 176.094 -0.209 0.000 1.035 108 V CA -0.887 61.198 62.300 -0.359 0.000 0.896 108 V CB 0.862 32.326 31.823 -0.597 0.000 0.986 108 V HN 0.752 nan 8.190 nan 0.000 0.447 109 L N 2.584 123.703 121.223 -0.173 0.000 2.333 109 L HA 0.593 4.933 4.340 0.000 0.000 0.269 109 L C -0.500 176.313 176.870 -0.095 0.000 1.010 109 L CA -0.594 54.179 54.840 -0.112 0.000 0.818 109 L CB 2.078 44.084 42.059 -0.089 0.000 1.306 109 L HN 0.705 nan 8.230 nan 0.000 0.430 110 D N 0.608 120.957 120.400 -0.085 0.000 2.639 110 D HA 0.168 4.808 4.640 0.000 0.000 0.233 110 D C 0.855 177.089 176.300 -0.111 0.000 1.161 110 D CA -0.193 53.760 54.000 -0.078 0.000 1.003 110 D CB 0.726 41.487 40.800 -0.066 0.000 1.034 110 D HN 0.222 nan 8.370 nan 0.000 0.514 111 V N 2.409 122.243 119.914 -0.132 0.000 2.982 111 V HA -0.138 3.982 4.120 0.000 0.000 0.265 111 V C 2.533 178.357 176.094 -0.450 0.000 1.122 111 V CA 1.685 63.854 62.300 -0.218 0.000 1.143 111 V CB -0.730 30.995 31.823 -0.164 0.000 0.726 111 V HN 0.684 nan 8.190 nan 0.000 0.507 112 G N 0.673 109.236 108.800 -0.396 0.000 2.597 112 G HA2 -0.343 3.617 3.960 0.000 0.000 0.222 112 G HA3 -0.343 3.617 3.960 0.000 0.000 0.222 112 G C 1.084 175.682 174.900 -0.502 0.000 1.135 112 G CA 1.336 46.122 45.100 -0.523 0.000 0.759 112 G HN 0.564 nan 8.290 nan 0.000 0.595 113 D N 0.835 121.117 120.400 -0.197 0.000 2.351 113 D HA 0.070 4.710 4.640 0.000 0.000 0.216 113 D C 2.585 178.851 176.300 -0.056 0.000 0.968 113 D CA 0.868 54.904 54.000 0.060 0.000 0.899 113 D CB -0.382 40.477 40.800 0.098 0.000 0.907 113 D HN 0.383 nan 8.370 nan 0.000 0.514 114 A N 0.558 123.141 122.820 -0.395 0.000 1.902 114 A HA -0.234 4.086 4.320 0.000 0.000 0.217 114 A C 1.714 179.049 177.584 -0.415 0.000 1.181 114 A CA 0.947 52.718 52.037 -0.443 0.000 0.623 114 A CB -1.004 17.535 19.000 -0.769 0.000 0.818 114 A HN 0.159 nan 8.150 nan 0.000 0.443 115 Y N -0.631 119.346 120.300 -0.538 0.000 2.219 115 Y HA -0.244 4.306 4.550 0.000 0.000 0.283 115 Y C 1.756 177.482 175.900 -0.290 0.000 1.191 115 Y CA 0.681 58.485 58.100 -0.493 0.000 1.199 115 Y CB -1.450 36.696 38.460 -0.523 0.000 0.972 115 Y HN 0.361 nan 8.280 nan 0.000 0.527 116 F N 0.019 120.037 119.950 0.113 0.000 2.788 116 F HA -0.077 4.450 4.527 0.000 0.000 0.300 116 F C 2.100 177.952 175.800 0.087 0.000 1.229 116 F CA 0.705 58.771 58.000 0.110 0.000 1.446 116 F CB -0.769 38.276 39.000 0.075 0.000 1.118 116 F HN 0.098 nan 8.300 nan 0.000 0.579 117 S N -1.775 114.050 115.700 0.209 0.000 2.527 117 S HA 0.096 4.566 4.470 0.000 0.000 0.225 117 S C 0.654 175.359 174.600 0.174 0.000 1.046 117 S CA -0.109 58.200 58.200 0.182 0.000 0.929 117 S CB -0.696 62.610 63.200 0.176 0.000 0.851 117 S HN -0.117 nan 8.310 nan 0.000 0.565 118 V N 6.025 126.054 119.914 0.192 0.000 2.557 118 V HA 0.215 4.335 4.120 0.000 0.000 0.301 118 V C -2.015 174.167 176.094 0.145 0.000 1.026 118 V CA -1.187 61.220 62.300 0.178 0.000 1.137 118 V CB -0.242 31.712 31.823 0.218 0.000 0.917 118 V HN 0.472 nan 8.190 nan 0.000 0.484 119 P HA 0.173 nan 4.420 nan 0.000 0.276 119 P C -0.631 176.728 177.300 0.098 0.000 1.230 119 P CA -0.459 62.706 63.100 0.108 0.000 0.776 119 P CB 1.430 33.182 31.700 0.087 0.000 0.888 120 L N 3.416 124.699 121.223 0.100 0.000 2.350 120 L HA 0.307 4.647 4.340 0.000 0.000 0.275 120 L C 0.455 177.370 176.870 0.075 0.000 1.099 120 L CA -0.279 54.609 54.840 0.081 0.000 0.808 120 L CB 0.139 42.247 42.059 0.082 0.000 1.149 120 L HN 0.325 nan 8.230 nan 0.000 0.442 121 D N 2.767 123.202 120.400 0.058 0.000 2.581 121 D HA -0.147 4.493 4.640 0.000 0.000 0.238 121 D C 0.973 177.332 176.300 0.098 0.000 1.145 121 D CA 0.416 54.457 54.000 0.068 0.000 0.866 121 D CB 0.982 41.810 40.800 0.048 0.000 1.151 121 D HN 0.764 nan 8.370 nan 0.000 0.500 122 E N 3.251 123.494 120.200 0.071 0.000 2.049 122 E HA -0.242 4.108 4.350 0.000 0.000 0.198 122 E C 0.526 177.153 176.600 0.046 0.000 1.007 122 E CA 1.688 58.119 56.400 0.051 0.000 0.809 122 E CB -0.141 29.579 29.700 0.033 0.000 0.749 122 E HN 0.540 nan 8.360 nan 0.000 0.450 123 D N -0.978 119.459 120.400 0.062 0.000 2.488 123 D HA -0.074 4.566 4.640 0.000 0.000 0.260 123 D C 0.159 176.521 176.300 0.103 0.000 1.273 123 D CA 0.359 54.387 54.000 0.048 0.000 0.912 123 D CB -0.160 40.682 40.800 0.071 0.000 0.982 123 D HN 0.251 nan 8.370 nan 0.000 0.492 124 F N -0.424 119.454 119.950 -0.121 0.000 2.938 124 F HA 0.147 4.674 4.527 0.000 0.000 0.370 124 F C 1.789 177.455 175.800 -0.223 0.000 0.981 124 F CA -0.250 57.675 58.000 -0.125 0.000 1.108 124 F CB 0.370 39.370 39.000 -0.000 0.000 1.086 124 F HN -0.286 nan 8.300 nan 0.000 0.569 125 R N 1.257 121.724 120.500 -0.055 0.000 2.096 125 R HA -0.180 4.160 4.340 0.000 0.000 0.240 125 R C 1.898 178.054 176.300 -0.240 0.000 1.139 125 R CA 1.957 58.003 56.100 -0.090 0.000 0.952 125 R CB -0.454 29.836 30.300 -0.017 0.000 0.854 125 R HN 0.144 nan 8.270 nan 0.000 0.436 126 K N 0.386 120.572 120.400 -0.357 0.000 2.144 126 K HA -0.213 4.107 4.320 0.000 0.000 0.209 126 K C 1.709 178.022 176.600 -0.479 0.000 1.047 126 K CA 1.658 57.718 56.287 -0.379 0.000 0.927 126 K CB -0.783 31.440 32.500 -0.462 0.000 0.716 126 K HN 0.364 nan 8.250 nan 0.000 0.454 127 Y N 1.934 121.860 120.300 -0.623 0.000 2.584 127 Y HA -0.033 4.517 4.550 0.000 0.000 0.317 127 Y C 1.864 177.484 175.900 -0.468 0.000 1.208 127 Y CA 0.927 58.557 58.100 -0.784 0.000 1.299 127 Y CB -0.865 36.889 38.460 -1.177 0.000 1.047 127 Y HN 0.297 nan 8.280 nan 0.000 0.506 128 T N -3.913 110.569 114.554 -0.120 0.000 3.084 128 T HA 0.544 4.894 4.350 0.000 0.000 0.270 128 T C 0.818 175.695 174.700 0.295 0.000 1.008 128 T CA -0.024 62.150 62.100 0.123 0.000 0.900 128 T CB -0.360 68.586 68.868 0.130 0.000 1.084 128 T HN 0.162 nan 8.240 nan 0.000 0.538 129 A N 2.036 124.950 122.820 0.155 0.000 2.587 129 A HA 0.486 4.806 4.320 0.000 0.000 0.235 129 A C -0.037 177.691 177.584 0.239 0.000 1.044 129 A CA -0.081 52.036 52.037 0.132 0.000 0.754 129 A CB -0.700 18.362 19.000 0.103 0.000 0.968 129 A HN 0.873 nan 8.150 nan 0.000 0.509 130 F N -0.347 119.695 119.950 0.153 0.000 2.613 130 F HA 0.815 5.342 4.527 0.000 0.000 0.314 130 F C -0.439 175.414 175.800 0.088 0.000 1.075 130 F CA -0.933 57.120 58.000 0.089 0.000 0.945 130 F CB 1.423 40.453 39.000 0.050 0.000 1.310 130 F HN 0.305 nan 8.300 nan 0.000 0.467 131 T N 3.733 118.482 114.554 0.325 0.000 2.881 131 T HA 0.513 4.863 4.350 0.000 0.000 0.291 131 T C -0.417 174.395 174.700 0.186 0.000 0.990 131 T CA -0.391 61.826 62.100 0.196 0.000 0.976 131 T CB 1.087 70.002 68.868 0.079 0.000 0.970 131 T HN 0.597 nan 8.240 nan 0.000 0.438 132 I N 6.749 127.443 120.570 0.206 0.000 2.379 132 I HA 0.222 4.392 4.170 0.000 0.000 0.290 132 I C -1.542 174.608 176.117 0.054 0.000 1.063 132 I CA -2.007 59.363 61.300 0.118 0.000 1.351 132 I CB 0.830 38.910 38.000 0.134 0.000 1.410 132 I HN 0.329 nan 8.210 nan 0.000 0.505 133 P HA 0.050 nan 4.420 nan 0.000 0.271 133 P C -0.732 176.567 177.300 -0.002 0.000 1.244 133 P CA -0.251 62.850 63.100 0.001 0.000 0.793 133 P CB 0.932 32.624 31.700 -0.013 0.000 0.984 134 S N 0.093 115.791 115.700 -0.003 0.000 2.538 134 S HA 0.548 5.018 4.470 0.000 0.000 0.288 134 S C 0.329 174.924 174.600 -0.008 0.000 1.108 134 S CA -1.024 57.173 58.200 -0.006 0.000 0.971 134 S CB 0.607 63.804 63.200 -0.004 0.000 1.041 134 S HN 0.366 nan 8.310 nan 0.000 0.483 135 I N 1.486 122.049 120.570 -0.011 0.000 2.710 135 I HA 0.232 4.402 4.170 0.000 0.000 0.286 135 I C 1.204 177.318 176.117 -0.006 0.000 1.181 135 I CA 0.005 61.300 61.300 -0.009 0.000 1.430 135 I CB -0.494 37.498 38.000 -0.012 0.000 1.367 135 I HN 1.011 nan 8.210 nan 0.000 0.577 136 N N 3.822 122.519 118.700 -0.004 0.000 2.857 136 N HA -0.309 4.431 4.740 0.000 0.000 0.242 136 N C 0.010 175.519 175.510 -0.002 0.000 0.983 136 N CA 1.684 54.733 53.050 -0.002 0.000 0.934 136 N CB -0.883 37.603 38.487 -0.002 0.000 1.115 136 N HN 0.949 nan 8.380 nan 0.000 0.593 137 N N -0.884 117.814 118.700 -0.002 0.000 2.783 137 N HA -0.175 4.565 4.740 0.000 0.000 0.247 137 N C -0.542 174.965 175.510 -0.004 0.000 1.089 137 N CA 1.172 54.221 53.050 -0.002 0.000 0.690 137 N CB -1.522 36.965 38.487 -0.000 0.000 0.991 137 N HN 0.728 nan 8.380 nan 0.000 0.552 138 E N -0.558 119.639 120.200 -0.005 0.000 2.489 138 E HA 0.069 4.419 4.350 0.000 0.000 0.193 138 E C -0.151 176.444 176.600 -0.008 0.000 1.057 138 E CA 0.603 57.000 56.400 -0.006 0.000 0.866 138 E CB 0.406 30.102 29.700 -0.006 0.000 0.916 138 E HN 0.281 nan 8.360 nan 0.000 0.500 139 T N 0.817 115.367 114.554 -0.008 0.000 2.932 139 T HA 0.281 4.631 4.350 0.000 0.000 0.318 139 T C -2.732 171.962 174.700 -0.010 0.000 1.265 139 T CA -1.358 60.737 62.100 -0.010 0.000 1.036 139 T CB 2.076 70.939 68.868 -0.009 0.000 1.209 139 T HN -0.219 nan 8.240 nan 0.000 0.484 140 P HA 0.353 nan 4.420 nan 0.000 0.271 140 P C 0.349 177.641 177.300 -0.014 0.000 1.218 140 P CA -0.097 62.993 63.100 -0.017 0.000 0.780 140 P CB 0.396 32.080 31.700 -0.026 0.000 0.901 141 G N 2.379 111.174 108.800 -0.009 0.000 2.636 141 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 141 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 141 G C -0.384 174.515 174.900 -0.003 0.000 1.216 141 G CA -0.379 44.724 45.100 0.005 0.000 0.854 141 G HN 0.373 nan 8.290 nan 0.000 0.572 142 I N 0.713 121.303 120.570 0.034 0.000 2.342 142 I HA 0.343 4.513 4.170 0.000 0.000 0.291 142 I C 0.638 176.772 176.117 0.027 0.000 1.010 142 I CA -0.335 60.975 61.300 0.017 0.000 1.308 142 I CB 0.968 39.063 38.000 0.159 0.000 1.400 142 I HN 0.410 nan 8.210 nan 0.000 0.488 143 R N 5.670 126.081 120.500 -0.148 0.000 2.589 143 R HA 0.684 5.024 4.340 0.000 0.000 0.293 143 R C -1.354 174.723 176.300 -0.372 0.000 0.963 143 R CA -0.699 55.307 56.100 -0.157 0.000 0.905 143 R CB 2.059 32.282 30.300 -0.129 0.000 1.144 143 R HN 0.391 nan 8.270 nan 0.000 0.459 144 Y N -0.012 119.958 120.300 -0.550 0.000 2.669 144 Y HA 0.364 4.914 4.550 0.000 0.000 0.335 144 Y C -0.356 175.262 175.900 -0.469 0.000 1.116 144 Y CA -0.838 56.920 58.100 -0.571 0.000 1.081 144 Y CB 2.306 40.268 38.460 -0.831 0.000 1.297 144 Y HN 0.403 nan 8.280 nan 0.000 0.484 145 Q N 0.522 120.284 119.800 -0.064 0.000 2.268 145 Q HA 0.362 4.702 4.340 0.000 0.000 0.266 145 Q C -1.907 174.178 176.000 0.140 0.000 1.006 145 Q CA -0.747 55.082 55.803 0.043 0.000 0.824 145 Q CB 1.538 30.273 28.738 -0.005 0.000 1.306 145 Q HN 0.663 nan 8.270 nan 0.000 0.424 146 Y N 1.875 122.251 120.300 0.128 0.000 2.550 146 Y HA 0.048 4.598 4.550 0.000 0.000 0.343 146 Y C 1.058 177.019 175.900 0.103 0.000 1.245 146 Y CA 0.766 58.968 58.100 0.171 0.000 1.462 146 Y CB 0.638 39.225 38.460 0.211 0.000 1.340 146 Y HN 0.636 nan 8.280 nan 0.000 0.604 147 N N 0.707 119.521 118.700 0.190 0.000 2.194 147 N HA 0.199 4.939 4.740 0.000 0.000 0.231 147 N C -1.475 174.138 175.510 0.172 0.000 1.247 147 N CA 0.304 53.438 53.050 0.139 0.000 0.884 147 N CB 0.997 39.533 38.487 0.083 0.000 1.146 147 N HN 0.315 nan 8.380 nan 0.000 0.516 148 V N -2.409 117.660 119.914 0.258 0.000 3.242 148 V HA 0.455 4.575 4.120 0.000 0.000 0.298 148 V C 0.063 176.310 176.094 0.254 0.000 1.352 148 V CA -1.226 61.224 62.300 0.249 0.000 1.052 148 V CB 1.839 33.852 31.823 0.316 0.000 1.101 148 V HN -0.143 nan 8.190 nan 0.000 0.446 149 L N 2.437 123.742 121.223 0.137 0.000 2.667 149 L HA 0.179 4.519 4.340 0.000 0.000 0.278 149 L C -2.219 174.668 176.870 0.028 0.000 1.217 149 L CA -0.305 54.568 54.840 0.054 0.000 0.935 149 L CB 0.104 42.141 42.059 -0.036 0.000 1.193 149 L HN 0.503 nan 8.230 nan 0.000 0.493 150 P HA 0.156 nan 4.420 nan 0.000 0.281 150 P C 0.003 177.316 177.300 0.021 0.000 1.264 150 P CA -0.700 62.370 63.100 -0.050 0.000 0.824 150 P CB 0.812 32.208 31.700 -0.508 0.000 1.092 151 Q N 1.174 121.033 119.800 0.098 0.000 1.985 151 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 151 Q C 1.904 178.060 176.000 0.261 0.000 0.996 151 Q CA 2.465 58.371 55.803 0.171 0.000 0.851 151 Q CB -1.427 27.445 28.738 0.223 0.000 0.921 151 Q HN 0.701 nan 8.270 nan 0.000 0.418 152 G N -1.176 107.845 108.800 0.369 0.000 3.262 152 G HA2 0.023 3.983 3.960 0.000 0.000 0.228 152 G HA3 0.023 3.983 3.960 0.000 0.000 0.228 152 G C -0.417 174.762 174.900 0.465 0.000 1.197 152 G CA -0.522 44.837 45.100 0.431 0.000 0.819 152 G HN 0.159 nan 8.290 nan 0.000 0.531 153 W N 1.390 122.714 121.300 0.041 0.000 2.218 153 W HA 0.356 5.016 4.660 0.000 0.000 0.326 153 W C 1.459 177.893 176.519 -0.142 0.000 1.276 153 W CA -1.420 55.811 57.345 -0.190 0.000 1.210 153 W CB 1.166 30.391 29.460 -0.393 0.000 1.143 153 W HN 0.013 nan 8.180 nan 0.000 0.563 154 K N 2.955 123.083 120.400 -0.454 0.000 2.097 154 K HA -0.116 4.204 4.320 0.000 0.000 0.206 154 K C 1.872 177.861 176.600 -1.018 0.000 1.049 154 K CA 1.839 57.800 56.287 -0.543 0.000 0.933 154 K CB -0.573 31.727 32.500 -0.334 0.000 0.717 154 K HN 0.763 nan 8.250 nan 0.000 0.442 155 G N 0.526 107.909 108.800 -2.362 0.000 2.418 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 155 G C 1.435 175.479 174.900 -1.426 0.000 1.158 155 G CA 0.987 44.460 45.100 -2.711 0.000 0.771 155 G HN 0.343 nan 8.290 nan 0.000 0.545 156 S N 1.775 117.049 115.700 -0.710 0.000 2.434 156 S HA -0.175 4.295 4.470 0.000 0.000 0.240 156 S C 0.583 174.746 174.600 -0.729 0.000 1.052 156 S CA 2.072 59.944 58.200 -0.547 0.000 1.198 156 S CB -1.196 61.561 63.200 -0.737 0.000 1.124 156 S HN 0.466 nan 8.310 nan 0.000 0.426 157 P HA -0.152 nan 4.420 nan 0.000 0.215 157 P C 1.363 178.534 177.300 -0.215 0.000 1.157 157 P CA 1.955 64.855 63.100 -0.334 0.000 0.874 157 P CB -0.185 31.395 31.700 -0.200 0.000 0.790 158 A N 0.145 122.712 122.820 -0.422 0.000 1.877 158 A HA -0.162 4.158 4.320 0.000 0.000 0.216 158 A C 2.516 179.895 177.584 -0.342 0.000 1.186 158 A CA 1.657 53.453 52.037 -0.402 0.000 0.620 158 A CB -1.639 16.965 19.000 -0.661 0.000 0.822 158 A HN 0.125 nan 8.150 nan 0.000 0.443 159 I N -1.943 118.359 120.570 -0.447 0.000 2.118 159 I HA -0.267 3.903 4.170 0.000 0.000 0.241 159 I C 2.218 178.302 176.117 -0.056 0.000 1.070 159 I CA 1.814 62.971 61.300 -0.237 0.000 1.327 159 I CB -0.270 37.607 38.000 -0.204 0.000 1.034 159 I HN 0.455 nan 8.210 nan 0.000 0.405 160 F N 1.343 121.199 119.950 -0.156 0.000 2.816 160 F HA -0.107 4.420 4.527 0.000 0.000 0.302 160 F C 2.201 177.994 175.800 -0.012 0.000 1.178 160 F CA 0.380 58.364 58.000 -0.026 0.000 1.421 160 F CB -0.216 38.843 39.000 0.099 0.000 1.114 160 F HN 0.045 nan 8.300 nan 0.000 0.573 161 Q N 0.414 120.197 119.800 -0.030 0.000 2.096 161 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 161 Q C 2.266 178.174 176.000 -0.153 0.000 0.993 161 Q CA 2.688 58.453 55.803 -0.063 0.000 0.862 161 Q CB -0.555 28.139 28.738 -0.074 0.000 0.915 161 Q HN 0.378 nan 8.270 nan 0.000 0.416 162 S N -0.424 115.164 115.700 -0.185 0.000 2.355 162 S HA -0.122 4.348 4.470 0.000 0.000 0.222 162 S C 2.049 176.479 174.600 -0.282 0.000 1.031 162 S CA 1.073 59.163 58.200 -0.183 0.000 0.993 162 S CB -0.434 62.686 63.200 -0.133 0.000 0.859 162 S HN 0.433 nan 8.310 nan 0.000 0.453 163 S N 1.655 117.057 115.700 -0.497 0.000 2.365 163 S HA -0.190 4.280 4.470 0.000 0.000 0.225 163 S C 1.912 176.172 174.600 -0.566 0.000 1.039 163 S CA 1.736 59.555 58.200 -0.635 0.000 1.033 163 S CB -0.412 62.111 63.200 -1.128 0.000 0.887 163 S HN 0.381 nan 8.310 nan 0.000 0.447 164 M N 2.200 121.389 119.600 -0.684 0.000 2.067 164 M HA -0.137 4.343 4.480 0.000 0.000 0.260 164 M C 2.326 178.583 176.300 -0.072 0.000 1.069 164 M CA 2.198 57.398 55.300 -0.167 0.000 1.117 164 M CB -1.296 31.346 32.600 0.071 0.000 1.334 164 M HN 0.497 nan 8.290 nan 0.000 0.407 165 T N -1.326 113.175 114.554 -0.087 0.000 2.699 165 T HA -0.193 4.157 4.350 0.000 0.000 0.268 165 T C 1.847 176.537 174.700 -0.017 0.000 1.036 165 T CA 1.507 63.588 62.100 -0.031 0.000 1.147 165 T CB -0.649 68.199 68.868 -0.034 0.000 0.862 165 T HN 0.287 nan 8.240 nan 0.000 0.446 166 K N 1.496 121.866 120.400 -0.050 0.000 2.057 166 K HA 0.108 4.428 4.320 0.000 0.000 0.207 166 K C 2.369 178.978 176.600 0.015 0.000 1.049 166 K CA 1.104 57.377 56.287 -0.023 0.000 0.931 166 K CB -0.850 31.621 32.500 -0.049 0.000 0.714 166 K HN 0.488 nan 8.250 nan 0.000 0.440 167 I N 0.963 121.539 120.570 0.010 0.000 2.208 167 I HA -0.271 3.899 4.170 0.000 0.000 0.245 167 I C 2.281 178.478 176.117 0.133 0.000 1.097 167 I CA 1.224 62.564 61.300 0.067 0.000 1.363 167 I CB -0.268 37.775 38.000 0.072 0.000 1.051 167 I HN 0.029 nan 8.210 nan 0.000 0.413 168 L N -0.092 121.194 121.223 0.106 0.000 2.162 168 L HA -0.097 4.243 4.340 0.000 0.000 0.205 168 L C 2.491 179.468 176.870 0.178 0.000 1.086 168 L CA 0.676 55.600 54.840 0.139 0.000 0.778 168 L CB -0.656 41.459 42.059 0.094 0.000 0.928 168 L HN 0.273 nan 8.230 nan 0.000 0.446 169 E N 0.900 121.171 120.200 0.119 0.000 2.196 169 E HA -0.310 4.040 4.350 0.000 0.000 0.222 169 E C -0.632 176.041 176.600 0.121 0.000 1.072 169 E CA 2.482 58.941 56.400 0.098 0.000 0.902 169 E CB -0.803 28.933 29.700 0.061 0.000 0.780 169 E HN 0.292 nan 8.360 nan 0.000 0.467 170 P HA -0.162 nan 4.420 nan 0.000 0.210 170 P C 1.252 178.679 177.300 0.212 0.000 1.189 170 P CA 1.625 64.839 63.100 0.191 0.000 0.920 170 P CB -0.328 31.529 31.700 0.262 0.000 0.782 171 F N 0.718 120.741 119.950 0.123 0.000 2.202 171 F HA -0.212 4.315 4.527 0.000 0.000 0.301 171 F C 1.743 177.505 175.800 -0.062 0.000 1.082 171 F CA 1.659 59.600 58.000 -0.097 0.000 1.313 171 F CB -0.361 38.302 39.000 -0.560 0.000 1.024 171 F HN -0.202 nan 8.300 nan 0.000 0.495 172 K N 0.217 120.713 120.400 0.160 0.000 2.031 172 K HA -0.111 4.209 4.320 0.000 0.000 0.205 172 K C 1.926 178.501 176.600 -0.042 0.000 1.049 172 K CA 1.537 57.863 56.287 0.064 0.000 0.939 172 K CB -0.207 32.360 32.500 0.112 0.000 0.717 172 K HN 0.230 nan 8.250 nan 0.000 0.438 173 K N 1.056 121.451 120.400 -0.009 0.000 2.365 173 K HA -0.134 4.186 4.320 0.000 0.000 0.199 173 K C 2.118 178.680 176.600 -0.063 0.000 1.045 173 K CA 0.729 57.001 56.287 -0.024 0.000 0.962 173 K CB 0.108 32.611 32.500 0.006 0.000 0.759 173 K HN 0.205 nan 8.250 nan 0.000 0.469 174 Q N 0.935 120.670 119.800 -0.108 0.000 2.245 174 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 174 Q C -0.166 175.683 176.000 -0.251 0.000 0.955 174 Q CA 0.771 56.480 55.803 -0.157 0.000 0.870 174 Q CB 0.478 29.118 28.738 -0.164 0.000 0.945 174 Q HN 0.221 nan 8.270 nan 0.000 0.461 175 N N 0.627 119.127 118.700 -0.332 0.000 2.752 175 N HA 0.169 4.909 4.740 0.000 0.000 0.260 175 N C -2.525 172.872 175.510 -0.189 0.000 1.562 175 N CA -0.955 51.908 53.050 -0.311 0.000 0.788 175 N CB 1.668 39.846 38.487 -0.515 0.000 1.192 175 N HN 0.057 nan 8.380 nan 0.000 0.503 176 P HA -0.156 nan 4.420 nan 0.000 0.224 176 P C -0.490 176.776 177.300 -0.055 0.000 1.138 176 P CA 1.536 64.594 63.100 -0.069 0.000 0.780 176 P CB 0.005 31.672 31.700 -0.054 0.000 0.755 177 D N -1.338 119.021 120.400 -0.068 0.000 2.735 177 D HA 0.233 4.873 4.640 0.000 0.000 0.291 177 D C -0.479 175.788 176.300 -0.054 0.000 1.205 177 D CA -0.148 53.821 54.000 -0.052 0.000 0.777 177 D CB -0.476 40.295 40.800 -0.048 0.000 1.234 177 D HN 0.084 nan 8.370 nan 0.000 0.520 178 I N 0.744 121.295 120.570 -0.032 0.000 2.563 178 I HA 0.174 4.344 4.170 0.000 0.000 0.285 178 I C -0.509 175.632 176.117 0.040 0.000 1.123 178 I CA -1.062 60.236 61.300 -0.004 0.000 1.059 178 I CB 2.471 40.495 38.000 0.039 0.000 1.229 178 I HN -0.095 nan 8.210 nan 0.000 0.442 179 V N 7.375 127.306 119.914 0.028 0.000 2.555 179 V HA 0.305 4.425 4.120 0.000 0.000 0.286 179 V C 0.187 176.343 176.094 0.104 0.000 1.044 179 V CA 0.185 62.515 62.300 0.051 0.000 1.026 179 V CB 1.328 33.162 31.823 0.019 0.000 0.981 179 V HN 0.422 nan 8.190 nan 0.000 0.480 180 I N 5.682 126.328 120.570 0.127 0.000 2.439 180 I HA 0.331 4.502 4.170 0.000 0.000 0.283 180 I C -1.264 174.978 176.117 0.209 0.000 1.023 180 I CA -0.624 60.775 61.300 0.165 0.000 1.100 180 I CB 1.457 39.540 38.000 0.139 0.000 1.238 180 I HN 0.566 nan 8.210 nan 0.000 0.445 181 Y N 6.613 126.978 120.300 0.109 0.000 2.328 181 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 181 Y C -0.308 175.724 175.900 0.220 0.000 0.966 181 Y CA -0.602 57.551 58.100 0.089 0.000 1.136 181 Y CB 1.353 39.800 38.460 -0.021 0.000 1.170 181 Y HN 0.527 nan 8.280 nan 0.000 0.470 182 Q N 5.649 125.250 119.800 -0.331 0.000 2.257 182 Q HA 0.312 4.652 4.340 0.000 0.000 0.255 182 Q C -2.136 173.577 176.000 -0.478 0.000 0.920 182 Q CA -0.802 54.885 55.803 -0.194 0.000 0.927 182 Q CB 1.156 29.865 28.738 -0.049 0.000 1.229 182 Q HN 0.790 nan 8.270 nan 0.000 0.433 183 Y N 6.596 126.782 120.300 -0.190 0.000 2.331 183 Y HA 0.240 4.790 4.550 0.000 0.000 0.326 183 Y C 0.027 176.034 175.900 0.179 0.000 1.020 183 Y CA -0.542 57.508 58.100 -0.082 0.000 1.136 183 Y CB 0.775 39.250 38.460 0.024 0.000 1.157 183 Y HN 0.920 nan 8.280 nan 0.000 0.444 184 M N 1.891 121.334 119.600 -0.260 0.000 7.319 184 M HA -0.393 4.087 4.480 0.000 0.000 0.297 184 M C 0.306 176.754 176.300 0.248 0.000 0.480 184 M CA 2.436 57.753 55.300 0.028 0.000 1.311 184 M CB -1.544 31.216 32.600 0.266 0.000 0.421 184 M HN 0.764 nan 8.290 nan 0.000 0.598 185 D N 0.511 121.109 120.400 0.330 0.000 2.369 185 D HA 0.216 4.856 4.640 0.000 0.000 0.211 185 D C -0.130 176.253 176.300 0.137 0.000 1.077 185 D CA 0.281 54.426 54.000 0.242 0.000 0.842 185 D CB 0.137 41.055 40.800 0.197 0.000 0.947 185 D HN 0.378 nan 8.370 nan 0.000 0.509 186 D N 0.366 120.918 120.400 0.253 0.000 2.332 186 D HA 0.393 5.033 4.640 0.000 0.000 0.252 186 D C -0.384 176.022 176.300 0.176 0.000 1.050 186 D CA -0.536 53.574 54.000 0.184 0.000 0.970 186 D CB 1.956 42.927 40.800 0.286 0.000 1.141 186 D HN -0.148 nan 8.370 nan 0.000 0.485 187 L N 1.647 122.899 121.223 0.048 0.000 2.415 187 L HA 0.252 4.592 4.340 0.000 0.000 0.268 187 L C -1.688 175.210 176.870 0.048 0.000 0.984 187 L CA -0.595 54.302 54.840 0.094 0.000 0.853 187 L CB 0.745 42.817 42.059 0.021 0.000 1.215 187 L HN 0.212 nan 8.230 nan 0.000 0.419 188 Y N 4.545 124.937 120.300 0.153 0.000 2.556 188 Y HA 0.376 4.926 4.550 0.000 0.000 0.352 188 Y C 0.175 176.165 175.900 0.149 0.000 1.006 188 Y CA -0.485 57.724 58.100 0.183 0.000 1.277 188 Y CB 0.774 39.398 38.460 0.272 0.000 1.136 188 Y HN 0.217 nan 8.280 nan 0.000 0.523 189 V N 3.995 124.021 119.914 0.186 0.000 2.334 189 V HA 0.564 4.684 4.120 0.000 0.000 0.267 189 V C 0.629 176.824 176.094 0.168 0.000 1.040 189 V CA -0.638 61.761 62.300 0.166 0.000 0.866 189 V CB 0.723 32.628 31.823 0.137 0.000 1.019 189 V HN 0.866 nan 8.190 nan 0.000 0.468 190 G N 3.435 112.297 108.800 0.104 0.000 2.420 190 G HA2 0.770 4.730 3.960 0.000 0.000 0.331 190 G HA3 0.770 4.730 3.960 0.000 0.000 0.331 190 G C -0.405 174.425 174.900 -0.116 0.000 1.168 190 G CA -0.086 45.012 45.100 -0.004 0.000 0.936 190 G HN 0.879 nan 8.290 nan 0.000 0.479 191 S N -0.541 114.982 115.700 -0.296 0.000 2.688 191 S HA 0.542 5.012 4.470 0.000 0.000 0.275 191 S C -0.806 173.602 174.600 -0.320 0.000 1.175 191 S CA -0.783 57.221 58.200 -0.327 0.000 0.818 191 S CB 2.222 65.132 63.200 -0.483 0.000 1.157 191 S HN 0.411 nan 8.310 nan 0.000 0.482 192 D N 0.157 120.420 120.400 -0.227 0.000 2.527 192 D HA 0.282 4.922 4.640 0.000 0.000 0.224 192 D C 0.205 176.430 176.300 -0.125 0.000 1.217 192 D CA 0.005 53.905 54.000 -0.167 0.000 0.819 192 D CB 0.477 41.210 40.800 -0.111 0.000 1.061 192 D HN 0.386 nan 8.370 nan 0.000 0.515 193 L N 1.403 122.543 121.223 -0.138 0.000 2.476 193 L HA 0.097 4.437 4.340 0.000 0.000 0.264 193 L C 1.131 177.994 176.870 -0.011 0.000 1.224 193 L CA 0.083 54.887 54.840 -0.059 0.000 0.821 193 L CB 0.411 42.449 42.059 -0.035 0.000 1.101 193 L HN -0.029 nan 8.230 nan 0.000 0.488 194 E N 0.441 120.655 120.200 0.024 0.000 2.404 194 E HA 0.004 4.354 4.350 0.000 0.000 0.261 194 E C 1.048 177.709 176.600 0.102 0.000 1.074 194 E CA -0.273 56.158 56.400 0.051 0.000 0.917 194 E CB 0.781 30.505 29.700 0.040 0.000 0.965 194 E HN 0.440 nan 8.360 nan 0.000 0.433 195 I N 3.090 123.733 120.570 0.121 0.000 2.143 195 I HA -0.346 3.824 4.170 0.000 0.000 0.245 195 I C 2.103 178.284 176.117 0.108 0.000 1.068 195 I CA 1.767 63.156 61.300 0.149 0.000 1.326 195 I CB -0.668 37.401 38.000 0.115 0.000 1.028 195 I HN 0.798 nan 8.210 nan 0.000 0.412 196 G N -0.426 108.417 108.800 0.071 0.000 2.414 196 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 196 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 196 G C 1.543 176.483 174.900 0.066 0.000 1.188 196 G CA 0.609 45.740 45.100 0.050 0.000 0.783 196 G HN 0.440 nan 8.290 nan 0.000 0.537 197 Q N -0.546 119.298 119.800 0.074 0.000 2.437 197 Q HA -0.094 4.246 4.340 0.000 0.000 0.210 197 Q C 1.939 178.016 176.000 0.128 0.000 0.972 197 Q CA 0.970 56.819 55.803 0.075 0.000 0.903 197 Q CB -0.206 28.560 28.738 0.048 0.000 0.967 197 Q HN 0.860 nan 8.270 nan 0.000 0.486 198 H N -0.200 118.883 119.070 0.022 0.000 2.294 198 H HA -0.009 4.547 4.556 0.000 0.000 0.306 198 H C 1.944 177.296 175.328 0.040 0.000 1.065 198 H CA 0.956 57.020 56.048 0.027 0.000 1.343 198 H CB 0.255 30.029 29.762 0.020 0.000 1.396 198 H HN 0.135 nan 8.280 nan 0.000 0.506 199 R N 0.120 120.642 120.500 0.036 0.000 2.133 199 R HA -0.167 4.173 4.340 0.000 0.000 0.247 199 R C 2.617 178.931 176.300 0.025 0.000 1.151 199 R CA 2.096 58.156 56.100 -0.066 0.000 0.971 199 R CB -0.639 29.621 30.300 -0.068 0.000 0.866 199 R HN 0.585 nan 8.270 nan 0.000 0.447 200 T N 0.094 114.688 114.554 0.067 0.000 2.622 200 T HA -0.162 4.188 4.350 0.000 0.000 0.266 200 T C 1.737 176.516 174.700 0.131 0.000 1.047 200 T CA 0.970 63.118 62.100 0.080 0.000 1.159 200 T CB -0.151 68.761 68.868 0.074 0.000 0.863 200 T HN 0.051 nan 8.240 nan 0.000 0.422 201 K N 1.366 121.876 120.400 0.182 0.000 2.089 201 K HA 0.003 4.323 4.320 0.000 0.000 0.210 201 K C 2.353 179.153 176.600 0.333 0.000 1.048 201 K CA 1.337 57.811 56.287 0.311 0.000 0.926 201 K CB -0.942 31.727 32.500 0.282 0.000 0.714 201 K HN 0.504 nan 8.250 nan 0.000 0.448 202 I N 1.458 122.137 120.570 0.182 0.000 2.163 202 I HA -0.255 3.915 4.170 0.000 0.000 0.243 202 I C 2.285 178.384 176.117 -0.029 0.000 1.085 202 I CA 1.247 62.569 61.300 0.036 0.000 1.347 202 I CB -0.215 37.766 38.000 -0.031 0.000 1.044 202 I HN 0.163 nan 8.210 nan 0.000 0.408 203 E N 0.775 120.985 120.200 0.016 0.000 2.110 203 E HA -0.231 4.119 4.350 0.000 0.000 0.193 203 E C 1.988 178.611 176.600 0.038 0.000 0.988 203 E CA 1.228 57.636 56.400 0.013 0.000 0.804 203 E CB -0.258 29.458 29.700 0.028 0.000 0.745 203 E HN 0.601 nan 8.360 nan 0.000 0.458 204 E N 0.793 121.064 120.200 0.117 0.000 2.072 204 E HA -0.102 4.248 4.350 0.000 0.000 0.191 204 E C 2.291 178.857 176.600 -0.056 0.000 0.985 204 E CA 0.429 56.958 56.400 0.215 0.000 0.801 204 E CB -0.157 29.834 29.700 0.486 0.000 0.750 204 E HN 0.158 nan 8.360 nan 0.000 0.452 205 L N 0.971 121.855 121.223 -0.565 0.000 2.141 205 L HA -0.155 4.185 4.340 0.000 0.000 0.209 205 L C 2.619 179.226 176.870 -0.438 0.000 1.094 205 L CA 1.025 55.118 54.840 -1.245 0.000 0.763 205 L CB -0.026 41.271 42.059 -1.270 0.000 0.908 205 L HN 0.028 nan 8.230 nan 0.000 0.437 206 R N -0.826 119.549 120.500 -0.209 0.000 2.090 206 R HA -0.145 4.195 4.340 0.000 0.000 0.228 206 R C 2.289 178.581 176.300 -0.014 0.000 1.110 206 R CA 1.266 57.311 56.100 -0.092 0.000 0.973 206 R CB -0.005 30.256 30.300 -0.065 0.000 0.869 206 R HN 0.500 nan 8.270 nan 0.000 0.440 207 Q N -0.839 118.988 119.800 0.045 0.000 2.016 207 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 207 Q C 1.946 178.004 176.000 0.096 0.000 0.978 207 Q CA 1.534 57.383 55.803 0.076 0.000 0.833 207 Q CB -0.240 28.562 28.738 0.107 0.000 0.895 207 Q HN 0.611 nan 8.270 nan 0.000 0.427 208 H N 0.575 119.620 119.070 -0.041 0.000 2.267 208 H HA -0.210 4.346 4.556 0.000 0.000 0.291 208 H C 2.238 177.547 175.328 -0.031 0.000 1.094 208 H CA 1.552 57.582 56.048 -0.030 0.000 1.227 208 H CB -0.177 29.546 29.762 -0.064 0.000 1.351 208 H HN 0.232 nan 8.280 nan 0.000 0.483 209 L N 0.430 121.702 121.223 0.082 0.000 2.201 209 L HA -0.146 4.194 4.340 0.000 0.000 0.212 209 L C 2.324 179.207 176.870 0.021 0.000 1.105 209 L CA 0.184 55.043 54.840 0.033 0.000 0.775 209 L CB -0.230 41.818 42.059 -0.018 0.000 0.913 209 L HN 0.165 nan 8.230 nan 0.000 0.440 210 L N -0.020 121.214 121.223 0.017 0.000 2.622 210 L HA 0.032 4.372 4.340 0.000 0.000 0.233 210 L C 1.335 178.212 176.870 0.012 0.000 1.156 210 L CA 0.843 55.688 54.840 0.009 0.000 0.866 210 L CB -0.519 41.544 42.059 0.007 0.000 0.980 210 L HN 0.082 nan 8.230 nan 0.000 0.448 236 P HA -0.176 nan 4.420 nan 0.000 0.216 236 P C 0.940 177.902 177.300 -0.563 0.000 1.150 236 P CA 1.582 64.170 63.100 -0.854 0.000 0.837 236 P CB 0.476 32.033 31.700 -0.238 0.000 0.786 237 D N 0.497 120.711 120.400 -0.310 0.000 2.393 237 D HA -0.182 4.458 4.640 0.000 0.000 0.220 237 D C 1.387 177.619 176.300 -0.113 0.000 0.974 237 D CA 1.173 55.078 54.000 -0.157 0.000 0.931 237 D CB -0.731 40.002 40.800 -0.111 0.000 0.889 237 D HN 0.310 nan 8.370 nan 0.000 0.512 238 K N -0.954 119.323 120.400 -0.204 0.000 2.354 238 K HA 0.099 4.419 4.320 0.000 0.000 0.194 238 K C 0.337 177.024 176.600 0.144 0.000 1.038 238 K CA -0.363 55.892 56.287 -0.054 0.000 1.052 238 K CB 0.143 32.596 32.500 -0.079 0.000 0.861 238 K HN 0.189 nan 8.250 nan 0.000 0.535 239 W N 2.290 123.634 121.300 0.073 0.000 2.293 239 W HA -0.033 4.627 4.660 0.000 0.000 0.342 239 W C 0.196 176.744 176.519 0.049 0.000 1.274 239 W CA -0.199 57.188 57.345 0.070 0.000 1.290 239 W CB 0.460 29.953 29.460 0.055 0.000 1.176 239 W HN -0.132 nan 8.180 nan 0.000 0.570 240 T N 1.566 116.296 114.554 0.293 0.000 2.916 240 T HA 0.355 4.705 4.350 0.000 0.000 0.305 240 T C -0.385 174.364 174.700 0.082 0.000 1.119 240 T CA -0.872 61.324 62.100 0.159 0.000 1.008 240 T CB 1.625 70.574 68.868 0.135 0.000 1.129 240 T HN 0.083 nan 8.240 nan 0.000 0.480 241 V N 2.200 122.149 119.914 0.058 0.000 3.036 241 V HA 0.344 4.464 4.120 0.000 0.000 0.308 241 V C 0.084 176.184 176.094 0.009 0.000 1.070 241 V CA -0.893 61.417 62.300 0.016 0.000 1.056 241 V CB 1.237 33.083 31.823 0.038 0.000 1.084 241 V HN 0.715 nan 8.190 nan 0.000 0.471 242 Q N 2.039 121.830 119.800 -0.016 0.000 2.377 242 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 242 Q C -2.401 173.625 176.000 0.043 0.000 1.005 242 Q CA -1.625 54.179 55.803 0.002 0.000 0.912 242 Q CB 0.855 29.575 28.738 -0.030 0.000 1.223 242 Q HN 0.476 nan 8.270 nan 0.000 0.459 243 P HA 0.253 nan 4.420 nan 0.000 0.284 243 P C -0.116 177.219 177.300 0.058 0.000 1.343 243 P CA -0.224 62.911 63.100 0.059 0.000 0.826 243 P CB 0.452 32.179 31.700 0.046 0.000 0.956 244 I N 3.716 124.333 120.570 0.077 0.000 2.683 244 I HA 0.108 4.278 4.170 0.000 0.000 0.286 244 I C 0.681 176.821 176.117 0.038 0.000 1.175 244 I CA 0.127 61.475 61.300 0.080 0.000 1.429 244 I CB 0.330 38.406 38.000 0.127 0.000 1.371 244 I HN 0.139 nan 8.210 nan 0.000 0.569 245 V N 5.363 125.305 119.914 0.047 0.000 2.925 245 V HA 0.573 4.693 4.120 0.000 0.000 0.311 245 V C -0.490 175.636 176.094 0.054 0.000 1.104 245 V CA -1.025 61.297 62.300 0.037 0.000 0.954 245 V CB 1.826 33.669 31.823 0.033 0.000 1.022 245 V HN 0.532 nan 8.190 nan 0.000 0.427 246 L N 2.723 123.983 121.223 0.062 0.000 2.421 246 L HA 0.569 4.909 4.340 0.000 0.000 0.263 246 L C -1.872 175.059 176.870 0.101 0.000 1.122 246 L CA -1.540 53.359 54.840 0.099 0.000 0.804 246 L CB 0.618 42.749 42.059 0.120 0.000 1.150 246 L HN 0.483 nan 8.230 nan 0.000 0.457 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.159 176.172 177.300 0.051 0.000 1.254 247 P CA -0.273 62.846 63.100 0.033 0.000 0.795 247 P CB 0.390 32.056 31.700 -0.057 0.000 1.022 248 E N 0.857 121.037 120.200 -0.034 0.000 2.103 248 E HA 0.255 4.605 4.350 0.000 0.000 0.254 248 E C -0.398 176.119 176.600 -0.138 0.000 0.940 248 E CA -0.408 55.982 56.400 -0.016 0.000 0.771 248 E CB 0.705 30.393 29.700 -0.021 0.000 1.153 248 E HN 0.258 nan 8.360 nan 0.000 0.428 249 K N 1.381 121.670 120.400 -0.185 0.000 2.313 249 K HA 0.336 4.656 4.320 0.000 0.000 0.235 249 K C 0.141 176.617 176.600 -0.206 0.000 1.035 249 K CA -0.575 55.376 56.287 -0.560 0.000 0.868 249 K CB 1.433 32.823 32.500 -1.852 0.000 1.232 249 K HN 0.411 nan 8.250 nan 0.000 0.459 250 D N -1.710 118.513 120.400 -0.295 0.000 1.927 250 D HA -0.045 4.595 4.640 0.000 0.000 0.390 250 D C 0.092 176.394 176.300 0.003 0.000 1.045 250 D CA -0.052 53.963 54.000 0.024 0.000 0.947 250 D CB 0.043 40.847 40.800 0.006 0.000 1.818 250 D HN 0.198 nan 8.370 nan 0.000 0.543 251 S N 1.023 116.627 115.700 -0.160 0.000 2.930 251 S HA 0.116 4.586 4.470 0.000 0.000 0.257 251 S C -0.485 174.073 174.600 -0.069 0.000 1.208 251 S CA -0.480 57.663 58.200 -0.094 0.000 1.233 251 S CB -1.218 61.906 63.200 -0.126 0.000 0.900 251 S HN 0.223 nan 8.310 nan 0.000 0.472 252 W N 3.452 124.750 121.300 -0.003 0.000 2.745 252 W HA 0.117 4.777 4.660 0.000 0.000 0.370 252 W C 1.496 178.014 176.519 -0.003 0.000 1.274 252 W CA -0.495 56.848 57.345 -0.003 0.000 1.502 252 W CB -0.423 29.036 29.460 -0.002 0.000 1.589 252 W HN 0.250 nan 8.180 nan 0.000 0.482 253 T N -1.365 113.318 114.554 0.216 0.000 2.753 253 T HA 0.139 4.489 4.350 0.000 0.000 0.309 253 T C 1.102 175.893 174.700 0.151 0.000 1.043 253 T CA -0.526 61.655 62.100 0.135 0.000 0.964 253 T CB 0.730 69.644 68.868 0.075 0.000 1.206 253 T HN 0.109 nan 8.240 nan 0.000 0.528 254 V N 2.487 122.456 119.914 0.092 0.000 2.255 254 V HA -0.133 3.987 4.120 0.000 0.000 0.243 254 V C 2.891 179.034 176.094 0.082 0.000 1.038 254 V CA 2.158 64.501 62.300 0.071 0.000 1.008 254 V CB -1.372 30.477 31.823 0.043 0.000 0.645 254 V HN 1.004 nan 8.190 nan 0.000 0.449 255 N N 0.246 118.989 118.700 0.071 0.000 2.381 255 N HA -0.192 4.548 4.740 0.000 0.000 0.182 255 N C 1.231 176.808 175.510 0.111 0.000 1.025 255 N CA 1.681 54.773 53.050 0.069 0.000 0.888 255 N CB -0.709 37.803 38.487 0.042 0.000 0.965 255 N HN 0.407 nan 8.380 nan 0.000 0.438 256 D N 0.635 121.131 120.400 0.160 0.000 2.149 256 D HA -0.069 4.571 4.640 0.000 0.000 0.198 256 D C 1.906 178.459 176.300 0.421 0.000 0.990 256 D CA 0.868 55.024 54.000 0.259 0.000 0.839 256 D CB -0.061 40.898 40.800 0.266 0.000 0.948 256 D HN 0.435 nan 8.370 nan 0.000 0.460 257 I N 0.428 121.176 120.570 0.298 0.000 2.333 257 I HA -0.187 3.983 4.170 0.000 0.000 0.246 257 I C 2.365 178.526 176.117 0.072 0.000 1.106 257 I CA 0.577 61.945 61.300 0.113 0.000 1.411 257 I CB -0.205 37.788 38.000 -0.012 0.000 1.082 257 I HN -0.065 nan 8.210 nan 0.000 0.420 258 Q N 1.095 120.938 119.800 0.073 0.000 2.096 258 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 258 Q C 2.164 178.197 176.000 0.055 0.000 0.982 258 Q CA 1.806 57.638 55.803 0.047 0.000 0.850 258 Q CB -0.257 28.504 28.738 0.039 0.000 0.901 258 Q HN 0.437 nan 8.270 nan 0.000 0.422 259 K N 0.931 121.379 120.400 0.079 0.000 1.971 259 K HA -0.252 4.068 4.320 0.000 0.000 0.221 259 K C 2.100 178.750 176.600 0.083 0.000 1.050 259 K CA 1.580 57.912 56.287 0.074 0.000 0.967 259 K CB -0.426 32.131 32.500 0.096 0.000 0.733 259 K HN 0.127 nan 8.250 nan 0.000 0.445 260 L N 1.576 122.880 121.223 0.135 0.000 2.010 260 L HA -0.239 4.101 4.340 0.000 0.000 0.219 260 L C 2.275 179.184 176.870 0.065 0.000 1.077 260 L CA 1.752 56.664 54.840 0.120 0.000 0.773 260 L CB -0.691 41.443 42.059 0.125 0.000 0.892 260 L HN 0.243 nan 8.230 nan 0.000 0.436 261 V N 0.068 120.004 119.914 0.037 0.000 2.252 261 V HA -0.299 3.821 4.120 0.000 0.000 0.249 261 V C 2.628 178.751 176.094 0.049 0.000 1.056 261 V CA 2.040 64.354 62.300 0.024 0.000 1.022 261 V CB -1.721 30.106 31.823 0.008 0.000 0.641 261 V HN 0.685 nan 8.190 nan 0.000 0.445 262 G N -0.242 108.588 108.800 0.049 0.000 2.446 262 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 262 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 262 G C 1.623 176.580 174.900 0.095 0.000 1.168 262 G CA 1.149 46.282 45.100 0.055 0.000 0.771 262 G HN 0.514 nan 8.290 nan 0.000 0.551 263 K N 0.098 120.552 120.400 0.090 0.000 1.985 263 K HA 0.044 4.364 4.320 0.000 0.000 0.210 263 K C 2.501 179.282 176.600 0.302 0.000 1.047 263 K CA 1.076 57.459 56.287 0.160 0.000 0.932 263 K CB -0.493 32.071 32.500 0.106 0.000 0.716 263 K HN 0.246 nan 8.250 nan 0.000 0.439 264 L N 1.448 122.780 121.223 0.182 0.000 2.261 264 L HA -0.227 4.113 4.340 0.000 0.000 0.216 264 L C 2.267 179.215 176.870 0.131 0.000 1.114 264 L CA 0.881 55.804 54.840 0.139 0.000 0.777 264 L CB -0.672 41.424 42.059 0.062 0.000 0.910 264 L HN 0.309 nan 8.230 nan 0.000 0.440 265 N N 0.143 118.928 118.700 0.142 0.000 2.051 265 N HA -0.271 4.469 4.740 0.000 0.000 0.192 265 N C 1.737 177.345 175.510 0.163 0.000 1.049 265 N CA 1.646 54.764 53.050 0.113 0.000 0.845 265 N CB -0.424 38.126 38.487 0.104 0.000 1.031 265 N HN 0.397 nan 8.380 nan 0.000 0.425 266 W N 1.165 122.468 121.300 0.004 0.000 2.342 266 W HA -0.045 4.615 4.660 0.000 0.000 0.297 266 W C 1.983 178.520 176.519 0.030 0.000 1.213 266 W CA 1.771 59.122 57.345 0.010 0.000 1.251 266 W CB -0.419 29.074 29.460 0.054 0.000 1.136 266 W HN 0.166 nan 8.180 nan 0.000 0.526 267 A N 0.618 123.551 122.820 0.189 0.000 2.070 267 A HA -0.230 4.090 4.320 0.000 0.000 0.220 267 A C 2.116 179.636 177.584 -0.106 0.000 1.159 267 A CA 2.306 54.260 52.037 -0.138 0.000 0.656 267 A CB -1.428 17.669 19.000 0.162 0.000 0.800 267 A HN 0.486 nan 8.150 nan 0.000 0.453 268 S N -0.214 115.436 115.700 -0.083 0.000 2.399 268 S HA -0.256 4.214 4.470 0.000 0.000 0.231 268 S C 1.795 176.260 174.600 -0.224 0.000 1.022 268 S CA 1.305 59.453 58.200 -0.087 0.000 0.983 268 S CB -0.625 62.533 63.200 -0.070 0.000 0.803 268 S HN 0.701 nan 8.310 nan 0.000 0.480 269 Q N 0.428 119.972 119.800 -0.425 0.000 2.297 269 Q HA 0.028 4.368 4.340 0.000 0.000 0.208 269 Q C 1.910 177.530 176.000 -0.633 0.000 0.981 269 Q CA 1.480 56.856 55.803 -0.713 0.000 0.876 269 Q CB -0.398 27.536 28.738 -1.339 0.000 0.921 269 Q HN 0.688 nan 8.270 nan 0.000 0.446 270 I N -1.711 118.578 120.570 -0.468 0.000 2.729 270 I HA -0.059 4.111 4.170 0.000 0.000 0.256 270 I C -0.105 175.696 176.117 -0.526 0.000 1.115 270 I CA 0.299 61.316 61.300 -0.472 0.000 1.446 270 I CB 0.521 38.175 38.000 -0.577 0.000 1.176 270 I HN 0.013 nan 8.210 nan 0.000 0.446 271 Y N 2.188 122.375 120.300 -0.189 0.000 2.555 271 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 271 Y C -1.727 174.100 175.900 -0.122 0.000 0.984 271 Y CA -2.943 55.083 58.100 -0.124 0.000 1.298 271 Y CB -0.009 38.402 38.460 -0.083 0.000 1.094 271 Y HN -0.041 nan 8.280 nan 0.000 0.500 272 P HA -0.163 nan 4.420 nan 0.000 0.224 272 P C 1.192 178.487 177.300 -0.007 0.000 1.142 272 P CA 1.507 64.582 63.100 -0.042 0.000 0.778 272 P CB 0.357 32.014 31.700 -0.071 0.000 0.764 273 G N 0.019 108.838 108.800 0.031 0.000 2.494 273 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 273 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 273 G C 0.761 175.666 174.900 0.008 0.000 1.140 273 G CA -0.279 44.836 45.100 0.024 0.000 0.801 273 G HN 0.324 nan 8.290 nan 0.000 0.536 274 I N 0.675 121.250 120.570 0.009 0.000 2.618 274 I HA 0.394 4.564 4.170 0.000 0.000 0.284 274 I C -0.540 175.569 176.117 -0.014 0.000 1.146 274 I CA -0.273 61.017 61.300 -0.016 0.000 1.425 274 I CB 0.872 38.852 38.000 -0.034 0.000 1.383 274 I HN -0.104 nan 8.210 nan 0.000 0.562 275 K N 7.186 127.576 120.400 -0.018 0.000 2.553 275 K HA 0.391 4.711 4.320 0.000 0.000 0.250 275 K C -1.567 175.021 176.600 -0.021 0.000 0.953 275 K CA -0.659 55.617 56.287 -0.017 0.000 0.800 275 K CB 1.676 34.165 32.500 -0.018 0.000 1.243 275 K HN 0.355 nan 8.250 nan 0.000 0.435 276 V N 2.384 122.289 119.914 -0.016 0.000 2.439 276 V HA 0.720 4.840 4.120 0.000 0.000 0.282 276 V C 0.556 176.636 176.094 -0.024 0.000 1.039 276 V CA -0.148 62.139 62.300 -0.022 0.000 0.913 276 V CB 1.423 33.239 31.823 -0.011 0.000 0.983 276 V HN 0.995 nan 8.190 nan 0.000 0.460 277 R N 1.540 122.020 120.500 -0.033 0.000 3.892 277 R HA 0.053 4.393 4.340 0.000 0.000 0.051 277 R C 1.600 177.877 176.300 -0.039 0.000 0.775 277 R CA 0.000 56.082 56.100 -0.030 0.000 2.306 277 R CB -0.181 30.103 30.300 -0.026 0.000 1.401 277 R HN 0.639 nan 8.270 nan 0.000 0.457 278 Q N 1.302 121.075 119.800 -0.046 0.000 2.226 278 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 278 Q C 2.035 177.991 176.000 -0.072 0.000 0.975 278 Q CA 1.263 57.033 55.803 -0.054 0.000 0.866 278 Q CB 0.096 28.800 28.738 -0.056 0.000 0.915 278 Q HN 0.455 nan 8.270 nan 0.000 0.440 279 L N -0.676 120.497 121.223 -0.082 0.000 2.023 279 L HA -0.167 4.173 4.340 0.000 0.000 0.205 279 L C 2.602 179.426 176.870 -0.077 0.000 1.073 279 L CA 0.861 55.637 54.840 -0.107 0.000 0.745 279 L CB -0.645 41.345 42.059 -0.115 0.000 0.900 279 L HN 0.198 nan 8.230 nan 0.000 0.435 280 C N -0.040 119.229 119.300 -0.051 0.000 2.403 280 C HA -0.216 4.244 4.460 0.000 0.000 0.279 280 C C 2.859 177.829 174.990 -0.034 0.000 1.269 280 C CA 0.970 59.968 59.018 -0.034 0.000 1.774 280 C CB -0.833 26.893 27.740 -0.023 0.000 1.993 280 C HN 0.428 nan 8.230 nan 0.000 0.496 281 K N 0.496 120.872 120.400 -0.039 0.000 2.097 281 K HA -0.106 4.214 4.320 0.000 0.000 0.206 281 K C 1.849 178.428 176.600 -0.037 0.000 1.049 281 K CA 1.171 57.437 56.287 -0.034 0.000 0.933 281 K CB -0.183 32.295 32.500 -0.035 0.000 0.717 281 K HN 0.486 nan 8.250 nan 0.000 0.442 282 L N 0.755 121.947 121.223 -0.051 0.000 2.046 282 L HA -0.193 4.147 4.340 0.000 0.000 0.208 282 L C 2.164 179.015 176.870 -0.032 0.000 1.077 282 L CA 1.049 55.858 54.840 -0.051 0.000 0.747 282 L CB -0.366 41.642 42.059 -0.084 0.000 0.896 282 L HN 0.217 nan 8.230 nan 0.000 0.432 283 L N -0.664 120.541 121.223 -0.030 0.000 2.376 283 L HA -0.071 4.269 4.340 0.000 0.000 0.219 283 L C 1.424 178.288 176.870 -0.009 0.000 1.133 283 L CA 0.054 54.886 54.840 -0.014 0.000 0.816 283 L CB -0.446 41.606 42.059 -0.012 0.000 0.933 283 L HN 0.163 nan 8.230 nan 0.000 0.449 284 R N 1.004 121.497 120.500 -0.012 0.000 2.483 284 R HA 0.218 4.558 4.340 0.000 0.000 0.329 284 R C 0.408 176.704 176.300 -0.005 0.000 0.961 284 R CA 0.896 56.991 56.100 -0.009 0.000 1.041 284 R CB 0.041 30.334 30.300 -0.012 0.000 0.930 284 R HN 0.310 nan 8.270 nan 0.000 0.413 285 G N 1.107 109.905 108.800 -0.003 0.000 2.520 285 G HA2 -0.033 3.927 3.960 0.000 0.000 0.067 285 G HA3 -0.033 3.927 3.960 0.000 0.000 0.067 285 G C -0.646 174.255 174.900 0.001 0.000 0.977 285 G CA 0.022 45.122 45.100 -0.000 0.000 1.152 285 G HN 0.372 nan 8.290 nan 0.000 0.479 286 T N 1.295 115.850 114.554 0.003 0.000 4.898 286 T HA 0.219 4.569 4.350 0.000 0.000 0.313 286 T C -0.212 174.492 174.700 0.006 0.000 0.900 286 T CA -0.480 61.623 62.100 0.004 0.000 0.811 286 T CB 0.033 68.903 68.868 0.003 0.000 0.848 286 T HN 0.517 nan 8.240 nan 0.000 0.377 287 K N 1.865 122.269 120.400 0.007 0.000 2.436 287 K HA 0.572 4.892 4.320 0.000 0.000 0.275 287 K C 0.675 177.282 176.600 0.012 0.000 0.999 287 K CA -0.214 56.079 56.287 0.010 0.000 0.980 287 K CB 0.551 33.058 32.500 0.012 0.000 0.919 287 K HN 0.395 nan 8.250 nan 0.000 0.484 288 A N 3.389 126.216 122.820 0.012 0.000 2.477 288 A HA 0.063 4.383 4.320 0.000 0.000 0.246 288 A C 1.375 178.969 177.584 0.017 0.000 1.078 288 A CA -0.309 51.735 52.037 0.012 0.000 0.770 288 A CB -0.069 18.938 19.000 0.011 0.000 1.011 288 A HN 0.856 nan 8.150 nan 0.000 0.494 289 L N 1.973 123.206 121.223 0.017 0.000 2.089 289 L HA -0.245 4.095 4.340 0.000 0.000 0.213 289 L C 2.384 179.269 176.870 0.026 0.000 1.079 289 L CA 2.077 56.930 54.840 0.022 0.000 0.758 289 L CB -0.844 41.225 42.059 0.017 0.000 0.891 289 L HN 0.849 nan 8.230 nan 0.000 0.433 290 T N -1.805 112.761 114.554 0.020 0.000 3.055 290 T HA -0.049 4.301 4.350 0.000 0.000 0.265 290 T C 0.636 175.351 174.700 0.025 0.000 1.111 290 T CA 0.151 62.263 62.100 0.019 0.000 1.118 290 T CB -0.267 68.608 68.868 0.011 0.000 0.909 290 T HN 0.373 nan 8.240 nan 0.000 0.501 291 E N 1.694 121.910 120.200 0.026 0.000 2.529 291 E HA 0.113 4.463 4.350 0.000 0.000 0.259 291 E C -0.278 176.348 176.600 0.043 0.000 0.966 291 E CA -0.276 56.142 56.400 0.029 0.000 0.937 291 E CB 0.645 30.361 29.700 0.025 0.000 0.923 291 E HN 0.088 nan 8.360 nan 0.000 0.468 292 V N 4.693 124.633 119.914 0.044 0.000 3.003 292 V HA 0.279 4.399 4.120 0.000 0.000 0.305 292 V C 0.516 176.648 176.094 0.064 0.000 1.078 292 V CA 0.041 62.379 62.300 0.063 0.000 1.083 292 V CB 0.729 32.585 31.823 0.054 0.000 1.039 292 V HN 0.513 nan 8.190 nan 0.000 0.481 293 I N 3.278 123.900 120.570 0.087 0.000 2.656 293 I HA 0.362 4.532 4.170 0.000 0.000 0.292 293 I C -2.523 173.630 176.117 0.060 0.000 1.144 293 I CA -1.683 59.652 61.300 0.058 0.000 1.038 293 I CB 2.961 40.984 38.000 0.039 0.000 1.244 293 I HN 0.501 nan 8.210 nan 0.000 0.420 294 P HA 0.181 nan 4.420 nan 0.000 0.280 294 P C -0.229 177.059 177.300 -0.020 0.000 1.300 294 P CA -0.277 62.835 63.100 0.019 0.000 0.785 294 P CB 0.775 32.481 31.700 0.011 0.000 0.874 295 L N 2.968 124.174 121.223 -0.029 0.000 2.515 295 L HA 0.509 4.849 4.340 0.000 0.000 0.281 295 L C 1.194 178.022 176.870 -0.069 0.000 1.131 295 L CA 0.379 55.151 54.840 -0.114 0.000 0.905 295 L CB -1.574 40.382 42.059 -0.172 0.000 1.246 295 L HN 0.702 nan 8.230 nan 0.000 0.463 296 T N 1.034 115.545 114.554 -0.072 0.000 2.788 296 T HA 0.537 4.887 4.350 0.000 0.000 0.280 296 T C 1.431 176.100 174.700 -0.052 0.000 0.984 296 T CA 0.545 62.616 62.100 -0.048 0.000 0.972 296 T CB 0.149 68.991 68.868 -0.042 0.000 1.039 296 T HN 1.292 nan 8.240 nan 0.000 0.530 297 E N -0.032 120.146 120.200 -0.036 0.000 2.209 297 E HA 0.038 4.388 4.350 0.000 0.000 0.196 297 E C 2.261 178.836 176.600 -0.042 0.000 0.993 297 E CA 2.186 58.566 56.400 -0.033 0.000 0.819 297 E CB -1.779 27.907 29.700 -0.022 0.000 0.745 297 E HN 0.981 nan 8.360 nan 0.000 0.477 298 E N 0.305 120.477 120.200 -0.045 0.000 2.048 298 E HA -0.041 4.309 4.350 0.000 0.000 0.202 298 E C 2.529 179.091 176.600 -0.064 0.000 1.021 298 E CA 2.694 59.064 56.400 -0.049 0.000 0.825 298 E CB -1.056 28.614 29.700 -0.050 0.000 0.756 298 E HN 1.033 nan 8.360 nan 0.000 0.454 299 A N 0.109 122.876 122.820 -0.088 0.000 1.903 299 A HA 0.094 4.414 4.320 0.000 0.000 0.213 299 A C 2.244 179.764 177.584 -0.108 0.000 1.185 299 A CA 1.809 53.772 52.037 -0.122 0.000 0.628 299 A CB -0.212 18.674 19.000 -0.191 0.000 0.830 299 A HN 0.455 nan 8.150 nan 0.000 0.446 300 E N -0.058 120.088 120.200 -0.089 0.000 2.147 300 E HA -0.222 4.128 4.350 0.000 0.000 0.199 300 E C 1.729 178.304 176.600 -0.043 0.000 1.005 300 E CA 1.497 57.861 56.400 -0.059 0.000 0.810 300 E CB -0.385 29.293 29.700 -0.037 0.000 0.736 300 E HN 0.470 nan 8.360 nan 0.000 0.460 301 L N 0.653 121.851 121.223 -0.042 0.000 1.988 301 L HA -0.129 4.211 4.340 0.000 0.000 0.207 301 L C 1.946 178.795 176.870 -0.036 0.000 1.071 301 L CA 1.927 56.747 54.840 -0.032 0.000 0.744 301 L CB -0.642 41.399 42.059 -0.030 0.000 0.893 301 L HN 0.040 nan 8.230 nan 0.000 0.433 302 E N 0.070 120.241 120.200 -0.048 0.000 2.058 302 E HA -0.221 4.129 4.350 0.000 0.000 0.194 302 E C 2.350 178.920 176.600 -0.050 0.000 0.997 302 E CA 1.667 58.037 56.400 -0.050 0.000 0.801 302 E CB -0.659 29.006 29.700 -0.059 0.000 0.746 302 E HN 0.526 nan 8.360 nan 0.000 0.450 303 L N 0.545 121.731 121.223 -0.062 0.000 1.955 303 L HA -0.209 4.131 4.340 0.000 0.000 0.213 303 L C 2.616 179.473 176.870 -0.021 0.000 1.072 303 L CA 1.468 56.280 54.840 -0.046 0.000 0.755 303 L CB -0.763 41.265 42.059 -0.051 0.000 0.888 303 L HN 0.096 nan 8.230 nan 0.000 0.432 304 A N -0.322 122.489 122.820 -0.015 0.000 1.917 304 A HA -0.304 4.016 4.320 0.000 0.000 0.219 304 A C 2.243 179.819 177.584 -0.013 0.000 1.182 304 A CA 2.208 54.242 52.037 -0.006 0.000 0.633 304 A CB -0.668 18.330 19.000 -0.002 0.000 0.819 304 A HN 0.540 nan 8.150 nan 0.000 0.448 305 E N -0.308 119.881 120.200 -0.020 0.000 2.051 305 E HA -0.215 4.135 4.350 0.000 0.000 0.192 305 E C 1.790 178.372 176.600 -0.030 0.000 0.991 305 E CA 1.273 57.661 56.400 -0.021 0.000 0.799 305 E CB -0.141 29.547 29.700 -0.021 0.000 0.748 305 E HN 0.597 nan 8.360 nan 0.000 0.449 306 N N 0.733 119.410 118.700 -0.038 0.000 2.120 306 N HA -0.141 4.599 4.740 0.000 0.000 0.188 306 N C 1.802 177.268 175.510 -0.073 0.000 1.024 306 N CA 1.049 54.064 53.050 -0.059 0.000 0.852 306 N CB -0.322 38.133 38.487 -0.054 0.000 1.003 306 N HN 0.196 nan 8.380 nan 0.000 0.424 307 R N 1.199 121.673 120.500 -0.044 0.000 2.117 307 R HA -0.128 4.212 4.340 0.000 0.000 0.243 307 R C 1.939 178.212 176.300 -0.046 0.000 1.143 307 R CA 1.172 57.250 56.100 -0.036 0.000 0.968 307 R CB -0.204 30.093 30.300 -0.005 0.000 0.863 307 R HN 0.493 nan 8.270 nan 0.000 0.444 308 E N 0.965 121.143 120.200 -0.037 0.000 2.007 308 E HA -0.202 4.148 4.350 0.000 0.000 0.194 308 E C 2.126 178.700 176.600 -0.045 0.000 0.999 308 E CA 1.670 58.054 56.400 -0.027 0.000 0.811 308 E CB -0.361 29.331 29.700 -0.014 0.000 0.762 308 E HN 0.463 nan 8.360 nan 0.000 0.450 309 I N -0.524 120.007 120.570 -0.065 0.000 2.530 309 I HA -0.214 3.956 4.170 0.000 0.000 0.257 309 I C 2.024 177.995 176.117 -0.243 0.000 1.179 309 I CA 1.180 62.430 61.300 -0.084 0.000 1.440 309 I CB -0.467 37.502 38.000 -0.053 0.000 1.087 309 I HN 0.039 nan 8.210 nan 0.000 0.440 310 L N 0.791 121.818 121.223 -0.326 0.000 2.465 310 L HA -0.028 4.312 4.340 0.000 0.000 0.224 310 L C 2.039 178.808 176.870 -0.168 0.000 1.145 310 L CA 1.112 55.656 54.840 -0.494 0.000 0.834 310 L CB -0.362 41.511 42.059 -0.309 0.000 0.944 310 L HN 0.302 nan 8.230 nan 0.000 0.451 311 K N -0.480 119.887 120.400 -0.056 0.000 2.374 311 K HA 0.172 4.492 4.320 0.000 0.000 0.202 311 K C -0.119 176.526 176.600 0.075 0.000 1.040 311 K CA -0.028 56.277 56.287 0.030 0.000 1.085 311 K CB 0.660 33.172 32.500 0.019 0.000 0.873 311 K HN 0.245 nan 8.250 nan 0.000 0.539 312 E N 2.233 122.489 120.200 0.093 0.000 2.134 312 E HA 0.193 4.543 4.350 0.000 0.000 0.278 312 E C -2.600 174.125 176.600 0.209 0.000 0.959 312 E CA -2.252 54.224 56.400 0.126 0.000 0.783 312 E CB 1.001 30.761 29.700 0.099 0.000 1.095 312 E HN -0.114 nan 8.360 nan 0.000 0.399 313 P HA -0.137 nan 4.420 nan 0.000 0.259 313 P C -0.689 176.709 177.300 0.163 0.000 1.155 313 P CA 0.266 63.458 63.100 0.153 0.000 0.759 313 P CB 0.325 32.100 31.700 0.126 0.000 0.753 314 V N 5.348 125.290 119.914 0.048 0.000 2.302 314 V HA -0.031 4.089 4.120 0.000 0.000 0.244 314 V C 1.150 177.232 176.094 -0.021 0.000 1.160 314 V CA -0.240 62.016 62.300 -0.073 0.000 1.127 314 V CB -1.368 30.299 31.823 -0.261 0.000 1.253 314 V HN 0.635 nan 8.190 nan 0.000 0.496 315 H N 3.091 122.167 119.070 0.010 0.000 3.412 315 H HA 0.303 4.859 4.556 0.000 0.000 0.240 315 H C 0.869 176.214 175.328 0.029 0.000 1.213 315 H CA 0.242 56.306 56.048 0.027 0.000 1.497 315 H CB 0.219 29.998 29.762 0.028 0.000 1.619 315 H HN 0.638 nan 8.280 nan 0.000 0.508 316 G N 2.815 111.632 108.800 0.029 0.000 4.452 316 G HA2 -0.040 3.920 3.960 0.000 0.000 0.157 316 G HA3 -0.040 3.920 3.960 0.000 0.000 0.157 316 G C -0.153 174.879 174.900 0.221 0.000 0.823 316 G CA -0.102 45.032 45.100 0.057 0.000 0.808 316 G HN 0.452 nan 8.290 nan 0.000 0.443 317 V N 2.189 122.171 119.914 0.113 0.000 2.673 317 V HA 0.457 4.577 4.120 0.000 0.000 0.303 317 V C -0.102 176.095 176.094 0.172 0.000 1.046 317 V CA 0.520 62.848 62.300 0.047 0.000 1.126 317 V CB -0.237 31.597 31.823 0.020 0.000 0.934 317 V HN 0.567 nan 8.190 nan 0.000 0.487 318 Y N 3.701 124.000 120.300 -0.001 0.000 2.376 318 Y HA 0.494 5.044 4.550 0.000 0.000 0.321 318 Y C -1.308 174.595 175.900 0.005 0.000 1.189 318 Y CA -1.753 56.355 58.100 0.013 0.000 1.069 318 Y CB 0.547 38.995 38.460 -0.020 0.000 1.292 318 Y HN 0.522 nan 8.280 nan 0.000 0.430 319 Y N 4.142 124.401 120.300 -0.069 0.000 2.535 319 Y HA 0.459 5.009 4.550 0.000 0.000 0.349 319 Y C -0.602 175.292 175.900 -0.009 0.000 0.992 319 Y CA -1.387 56.582 58.100 -0.219 0.000 1.248 319 Y CB 0.574 38.958 38.460 -0.126 0.000 1.124 319 Y HN 0.804 nan 8.280 nan 0.000 0.520 320 D N 8.626 128.787 120.400 -0.398 0.000 2.365 320 D HA 0.262 4.902 4.640 0.000 0.000 0.237 320 D C -2.063 173.832 176.300 -0.676 0.000 1.190 320 D CA -2.599 51.198 54.000 -0.339 0.000 0.867 320 D CB 1.773 42.608 40.800 0.059 0.000 1.050 320 D HN 0.346 nan 8.370 nan 0.000 0.491 321 P HA -0.159 nan 4.420 nan 0.000 0.221 321 P C 0.717 177.924 177.300 -0.154 0.000 1.141 321 P CA 1.150 63.975 63.100 -0.459 0.000 0.794 321 P CB 0.197 31.769 31.700 -0.213 0.000 0.764 322 S N -3.337 112.288 115.700 -0.125 0.000 2.556 322 S HA 0.173 4.643 4.470 0.000 0.000 0.216 322 S C 0.613 175.195 174.600 -0.031 0.000 0.970 322 S CA -0.171 58.004 58.200 -0.042 0.000 0.912 322 S CB -0.223 62.961 63.200 -0.027 0.000 0.790 322 S HN 0.056 nan 8.310 nan 0.000 0.504 323 K N 1.705 122.079 120.400 -0.044 0.000 2.156 323 K HA 0.421 4.741 4.320 0.000 0.000 0.254 323 K C -1.090 175.499 176.600 -0.018 0.000 0.950 323 K CA -0.839 55.432 56.287 -0.027 0.000 0.849 323 K CB 0.827 33.316 32.500 -0.018 0.000 1.100 323 K HN 0.119 nan 8.250 nan 0.000 0.434 324 D N 1.499 121.870 120.400 -0.048 0.000 2.357 324 D HA 0.097 4.737 4.640 0.000 0.000 0.242 324 D C -0.031 176.175 176.300 -0.158 0.000 1.153 324 D CA -0.043 53.911 54.000 -0.077 0.000 0.918 324 D CB 0.684 41.424 40.800 -0.100 0.000 1.181 324 D HN 0.055 nan 8.370 nan 0.000 0.435 325 L N 1.567 122.666 121.223 -0.206 0.000 2.325 325 L HA 0.461 4.801 4.340 0.000 0.000 0.279 325 L C 0.388 177.003 176.870 -0.424 0.000 1.054 325 L CA -0.395 54.233 54.840 -0.353 0.000 0.804 325 L CB 0.917 42.760 42.059 -0.360 0.000 1.200 325 L HN 0.244 nan 8.230 nan 0.000 0.436 326 I N 1.778 121.969 120.570 -0.632 0.000 2.509 326 I HA 0.588 4.758 4.170 0.000 0.000 0.293 326 I C -0.109 175.575 176.117 -0.721 0.000 1.020 326 I CA -0.606 60.256 61.300 -0.730 0.000 1.088 326 I CB 2.226 39.588 38.000 -1.064 0.000 1.267 326 I HN 0.661 nan 8.210 nan 0.000 0.430 327 A N 5.598 128.067 122.820 -0.585 0.000 2.342 327 A HA 0.744 5.064 4.320 0.000 0.000 0.323 327 A C -0.845 176.627 177.584 -0.187 0.000 1.125 327 A CA -0.506 51.255 52.037 -0.461 0.000 0.785 327 A CB 1.148 19.588 19.000 -0.932 0.000 1.221 327 A HN 0.746 nan 8.150 nan 0.000 0.463 328 E N 1.470 121.693 120.200 0.037 0.000 2.234 328 E HA 0.560 4.910 4.350 0.000 0.000 0.266 328 E C -1.381 175.344 176.600 0.209 0.000 0.877 328 E CA -0.351 56.132 56.400 0.138 0.000 0.758 328 E CB 2.309 32.122 29.700 0.188 0.000 1.170 328 E HN 0.608 nan 8.360 nan 0.000 0.415 329 I N 2.465 123.175 120.570 0.233 0.000 2.465 329 I HA 0.262 4.432 4.170 0.000 0.000 0.291 329 I C -0.639 175.670 176.117 0.320 0.000 1.014 329 I CA -0.913 60.575 61.300 0.314 0.000 1.093 329 I CB 1.745 39.926 38.000 0.302 0.000 1.267 329 I HN 0.325 nan 8.210 nan 0.000 0.431 330 Q N 4.425 124.424 119.800 0.332 0.000 2.345 330 Q HA 0.428 4.768 4.340 0.000 0.000 0.268 330 Q C -0.694 175.450 176.000 0.240 0.000 1.054 330 Q CA -0.828 55.119 55.803 0.240 0.000 0.835 330 Q CB 2.265 31.072 28.738 0.116 0.000 1.339 330 Q HN 0.344 nan 8.270 nan 0.000 0.447 331 K N 1.584 121.988 120.400 0.006 0.000 2.258 331 K HA 0.123 4.443 4.320 0.000 0.000 0.284 331 K C -0.246 176.106 176.600 -0.412 0.000 1.051 331 K CA -0.138 55.815 56.287 -0.557 0.000 0.923 331 K CB 0.648 32.782 32.500 -0.610 0.000 1.046 331 K HN 0.484 nan 8.250 nan 0.000 0.474 332 Q N 2.730 122.233 119.800 -0.495 0.000 2.188 332 Q HA 0.119 4.459 4.340 0.000 0.000 0.212 332 Q C 1.045 176.891 176.000 -0.257 0.000 0.846 332 Q CA 0.482 56.124 55.803 -0.268 0.000 0.989 332 Q CB 1.085 29.737 28.738 -0.144 0.000 1.114 332 Q HN 1.117 nan 8.270 nan 0.000 0.488 333 G N 1.523 110.119 108.800 -0.341 0.000 2.693 333 G HA2 -0.349 3.611 3.960 0.000 0.000 0.240 333 G HA3 -0.349 3.611 3.960 0.000 0.000 0.240 333 G C 0.862 175.664 174.900 -0.163 0.000 1.102 333 G CA 0.546 45.509 45.100 -0.229 0.000 0.694 333 G HN 0.368 nan 8.290 nan 0.000 0.531 334 Q N 1.114 120.836 119.800 -0.131 0.000 2.259 334 Q HA 0.388 4.728 4.340 0.000 0.000 0.228 334 Q C 1.629 177.605 176.000 -0.039 0.000 0.909 334 Q CA 0.854 56.617 55.803 -0.067 0.000 0.948 334 Q CB -0.319 28.395 28.738 -0.039 0.000 1.041 334 Q HN 1.707 nan 8.270 nan 0.000 0.445 335 G N 0.927 109.686 108.800 -0.069 0.000 2.198 335 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 335 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 335 G C -0.021 174.945 174.900 0.110 0.000 1.025 335 G CA 0.234 45.362 45.100 0.047 0.000 0.769 335 G HN 0.414 nan 8.290 nan 0.000 0.507 336 Q N -1.873 117.881 119.800 -0.076 0.000 2.351 336 Q HA 0.754 5.094 4.340 0.000 0.000 0.273 336 Q C -0.739 175.150 176.000 -0.185 0.000 1.077 336 Q CA -0.816 55.018 55.803 0.052 0.000 0.843 336 Q CB 1.622 30.378 28.738 0.029 0.000 1.367 336 Q HN 0.340 nan 8.270 nan 0.000 0.449 337 W N -0.148 121.236 121.300 0.140 0.000 3.167 337 W HA 0.437 5.097 4.660 0.000 0.000 0.324 337 W C -0.810 175.811 176.519 0.170 0.000 1.230 337 W CA -0.536 56.902 57.345 0.155 0.000 1.184 337 W CB 1.644 31.222 29.460 0.197 0.000 1.414 337 W HN 0.535 nan 8.180 nan 0.000 0.551 338 T N -0.413 114.379 114.554 0.397 0.000 2.887 338 T HA 0.821 5.171 4.350 0.000 0.000 0.288 338 T C -1.257 173.637 174.700 0.324 0.000 1.021 338 T CA -0.716 61.532 62.100 0.248 0.000 1.000 338 T CB 1.786 70.722 68.868 0.115 0.000 1.034 338 T HN 0.522 nan 8.240 nan 0.000 0.467 339 Y N -0.282 120.057 120.300 0.065 0.000 2.588 339 Y HA 0.828 5.378 4.550 0.000 0.000 0.343 339 Y C -1.544 174.366 175.900 0.016 0.000 1.065 339 Y CA -1.420 56.713 58.100 0.055 0.000 1.038 339 Y CB 1.594 40.082 38.460 0.046 0.000 1.297 339 Y HN 0.614 nan 8.280 nan 0.000 0.467 340 Q N 2.465 122.360 119.800 0.158 0.000 2.315 340 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 340 Q C -1.548 174.531 176.000 0.132 0.000 1.053 340 Q CA -0.545 55.298 55.803 0.067 0.000 0.817 340 Q CB 3.141 31.924 28.738 0.075 0.000 1.326 340 Q HN 0.776 nan 8.270 nan 0.000 0.423 341 I N 3.203 123.811 120.570 0.064 0.000 2.404 341 I HA 0.646 4.816 4.170 0.000 0.000 0.293 341 I C -1.026 175.030 176.117 -0.102 0.000 0.992 341 I CA -1.149 60.097 61.300 -0.090 0.000 1.149 341 I CB 0.782 38.747 38.000 -0.059 0.000 1.315 341 I HN 0.665 nan 8.210 nan 0.000 0.446 342 Y N 2.858 122.998 120.300 -0.267 0.000 2.558 342 Y HA 0.420 4.970 4.550 0.000 0.000 0.333 342 Y C -0.307 175.418 175.900 -0.292 0.000 1.125 342 Y CA -0.937 56.983 58.100 -0.301 0.000 1.039 342 Y CB 1.072 39.379 38.460 -0.256 0.000 1.331 342 Y HN 0.487 nan 8.280 nan 0.000 0.456 343 Q N 0.900 120.579 119.800 -0.201 0.000 2.287 343 Q HA 0.233 4.573 4.340 0.000 0.000 0.201 343 Q C -0.552 175.461 176.000 0.023 0.000 0.946 343 Q CA 0.575 56.263 55.803 -0.193 0.000 0.868 343 Q CB 0.772 29.372 28.738 -0.229 0.000 0.967 343 Q HN 0.723 nan 8.270 nan 0.000 0.516 344 E N 1.993 122.228 120.200 0.058 0.000 2.187 344 E HA 0.261 4.611 4.350 0.000 0.000 0.268 344 E C -2.561 174.067 176.600 0.048 0.000 0.896 344 E CA -2.481 53.986 56.400 0.112 0.000 0.766 344 E CB 1.838 31.614 29.700 0.126 0.000 1.142 344 E HN 0.015 nan 8.360 nan 0.000 0.408 345 P HA -0.126 nan 4.420 nan 0.000 0.260 345 P C -0.314 176.797 177.300 -0.314 0.000 1.172 345 P CA 0.671 63.470 63.100 -0.503 0.000 0.760 345 P CB 0.117 31.604 31.700 -0.356 0.000 0.773 346 F N 0.501 120.237 119.950 -0.356 0.000 2.544 346 F HA -0.184 4.343 4.527 0.000 0.000 0.389 346 F C 0.724 176.360 175.800 -0.274 0.000 0.588 346 F CA 0.985 58.795 58.000 -0.317 0.000 1.461 346 F CB -1.936 36.885 39.000 -0.298 0.000 1.995 346 F HN 0.371 nan 8.300 nan 0.000 0.282 347 K N 1.189 121.509 120.400 -0.133 0.000 2.724 347 K HA 0.253 4.573 4.320 0.000 0.000 0.198 347 K C -0.208 176.298 176.600 -0.158 0.000 1.099 347 K CA -0.516 55.695 56.287 -0.126 0.000 1.025 347 K CB 0.209 32.657 32.500 -0.087 0.000 1.509 347 K HN 0.010 nan 8.250 nan 0.000 0.564 348 N N 2.641 121.251 118.700 -0.150 0.000 2.429 348 N HA -0.017 4.723 4.740 0.000 0.000 0.271 348 N C 1.099 176.547 175.510 -0.104 0.000 1.272 348 N CA 0.260 53.248 53.050 -0.104 0.000 0.921 348 N CB 0.712 39.147 38.487 -0.088 0.000 1.128 348 N HN 0.347 nan 8.380 nan 0.000 0.481 349 L N 1.267 122.394 121.223 -0.161 0.000 2.201 349 L HA -0.036 4.304 4.340 0.000 0.000 0.212 349 L C 1.075 177.992 176.870 0.078 0.000 1.105 349 L CA 1.085 55.821 54.840 -0.174 0.000 0.775 349 L CB -0.084 41.590 42.059 -0.641 0.000 0.913 349 L HN 0.517 nan 8.230 nan 0.000 0.440 350 K N -0.557 119.874 120.400 0.051 0.000 2.598 350 K HA 0.293 4.613 4.320 0.000 0.000 0.271 350 K C -1.226 175.346 176.600 -0.047 0.000 0.947 350 K CA -0.448 55.880 56.287 0.068 0.000 0.854 350 K CB 1.880 34.487 32.500 0.178 0.000 1.401 350 K HN -0.069 nan 8.250 nan 0.000 0.415 351 T N -0.668 113.804 114.554 -0.137 0.000 2.906 351 T HA 0.908 5.258 4.350 0.000 0.000 0.295 351 T C -0.105 174.285 174.700 -0.516 0.000 1.075 351 T CA -0.355 61.565 62.100 -0.300 0.000 1.005 351 T CB 1.983 70.756 68.868 -0.158 0.000 1.136 351 T HN 0.777 nan 8.240 nan 0.000 0.498 352 G N 0.144 108.396 108.800 -0.914 0.000 2.619 352 G HA2 0.627 4.587 3.960 0.000 0.000 0.305 352 G HA3 0.627 4.587 3.960 0.000 0.000 0.305 352 G C -2.004 172.536 174.900 -0.601 0.000 1.330 352 G CA -1.020 43.560 45.100 -0.866 0.000 0.789 352 G HN 0.829 nan 8.290 nan 0.000 0.487 353 K N 0.176 120.413 120.400 -0.271 0.000 2.695 353 K HA 0.441 4.761 4.320 0.000 0.000 0.255 353 K C -1.841 174.841 176.600 0.136 0.000 1.016 353 K CA -0.660 55.631 56.287 0.006 0.000 0.928 353 K CB 1.242 33.761 32.500 0.031 0.000 1.235 353 K HN 0.383 nan 8.250 nan 0.000 0.467 354 Y N 1.398 121.906 120.300 0.346 0.000 2.327 354 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 354 Y C 0.331 176.398 175.900 0.279 0.000 1.035 354 Y CA -0.742 57.516 58.100 0.263 0.000 1.165 354 Y CB 2.044 40.619 38.460 0.190 0.000 1.181 354 Y HN 0.610 nan 8.280 nan 0.000 0.494 355 A N 3.020 126.070 122.820 0.384 0.000 2.842 355 A HA 0.635 4.955 4.320 0.000 0.000 0.339 355 A C 0.410 178.121 177.584 0.211 0.000 1.177 355 A CA -0.791 51.410 52.037 0.274 0.000 0.797 355 A CB -0.320 18.792 19.000 0.186 0.000 1.094 355 A HN 0.773 nan 8.150 nan 0.000 0.474 356 R N 1.358 121.993 120.500 0.225 0.000 2.893 356 R HA 0.571 4.911 4.340 0.000 0.000 0.243 356 R C 0.477 176.846 176.300 0.114 0.000 1.481 356 R CA 0.404 56.585 56.100 0.134 0.000 1.250 356 R CB -1.000 29.363 30.300 0.105 0.000 1.213 356 R HN 1.705 nan 8.270 nan 0.000 0.609 357 M N 1.551 121.203 119.600 0.087 0.000 2.842 357 M HA 0.497 4.977 4.480 0.000 0.000 0.314 357 M C 1.004 177.329 176.300 0.042 0.000 1.646 357 M CA 0.344 55.681 55.300 0.062 0.000 1.484 357 M CB -1.304 31.326 32.600 0.050 0.000 1.727 357 M HN 1.036 nan 8.290 nan 0.000 0.468 358 R N 2.795 123.320 120.500 0.042 0.000 2.755 358 R HA 0.586 4.926 4.340 0.000 0.000 0.268 358 R C 1.385 177.692 176.300 0.011 0.000 1.295 358 R CA 0.113 56.225 56.100 0.020 0.000 1.379 358 R CB -0.985 29.324 30.300 0.015 0.000 1.170 358 R HN 1.573 nan 8.270 nan 0.000 0.584 359 G N 0.266 109.070 108.800 0.008 0.000 2.505 359 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 359 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 359 G C 1.437 176.335 174.900 -0.004 0.000 1.145 359 G CA 1.666 46.768 45.100 0.003 0.000 0.761 359 G HN 0.987 nan 8.290 nan 0.000 0.571 360 A N -1.763 121.052 122.820 -0.007 0.000 2.074 360 A HA 0.435 4.755 4.320 0.000 0.000 0.200 360 A C 1.767 179.338 177.584 -0.021 0.000 1.335 360 A CA 1.109 53.138 52.037 -0.014 0.000 0.922 360 A CB -0.247 18.745 19.000 -0.013 0.000 0.972 360 A HN 0.799 nan 8.150 nan 0.000 0.475 361 H N 0.408 119.466 119.070 -0.021 0.000 3.109 361 H HA 0.520 5.076 4.556 0.000 0.000 0.298 361 H C 1.029 176.329 175.328 -0.048 0.000 1.248 361 H CA 0.944 56.971 56.048 -0.036 0.000 1.204 361 H CB -1.597 28.145 29.762 -0.033 0.000 1.367 361 H HN 0.581 nan 8.280 nan 0.000 0.592 362 T N -0.255 114.277 114.554 -0.037 0.000 3.473 362 T HA 0.280 4.630 4.350 0.000 0.000 0.247 362 T C 1.165 175.836 174.700 -0.047 0.000 1.010 362 T CA 0.307 62.395 62.100 -0.020 0.000 0.940 362 T CB -1.745 67.117 68.868 -0.010 0.000 1.068 362 T HN 0.973 nan 8.240 nan 0.000 0.604 363 N N 1.749 120.380 118.700 -0.115 0.000 2.466 363 N HA 0.246 4.986 4.740 0.000 0.000 0.263 363 N C 1.002 176.439 175.510 -0.121 0.000 1.178 363 N CA -0.234 52.715 53.050 -0.169 0.000 0.983 363 N CB -0.274 38.019 38.487 -0.324 0.000 1.331 363 N HN 0.363 nan 8.380 nan 0.000 0.500 364 D N 0.837 121.251 120.400 0.023 0.000 2.248 364 D HA -0.203 4.437 4.640 0.000 0.000 0.189 364 D C 2.112 178.479 176.300 0.112 0.000 1.011 364 D CA 1.568 55.690 54.000 0.203 0.000 0.868 364 D CB -0.215 40.747 40.800 0.270 0.000 0.931 364 D HN 0.415 nan 8.370 nan 0.000 0.449 365 V N 0.990 120.937 119.914 0.055 0.000 2.231 365 V HA -0.328 3.792 4.120 0.000 0.000 0.250 365 V C 2.548 178.554 176.094 -0.147 0.000 1.058 365 V CA 2.373 64.714 62.300 0.068 0.000 1.022 365 V CB -0.527 31.389 31.823 0.156 0.000 0.640 365 V HN 0.272 nan 8.190 nan 0.000 0.445 366 K N -0.740 119.272 120.400 -0.646 0.000 2.074 366 K HA -0.283 4.037 4.320 0.000 0.000 0.209 366 K C 2.212 178.610 176.600 -0.336 0.000 1.048 366 K CA 2.118 57.830 56.287 -0.958 0.000 0.926 366 K CB -0.164 31.619 32.500 -1.194 0.000 0.713 366 K HN 0.608 nan 8.250 nan 0.000 0.444 367 Q N 0.289 119.962 119.800 -0.211 0.000 1.967 367 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 367 Q C 2.216 178.001 176.000 -0.358 0.000 0.985 367 Q CA 1.442 57.146 55.803 -0.164 0.000 0.839 367 Q CB -0.308 28.479 28.738 0.081 0.000 0.906 367 Q HN 0.259 nan 8.270 nan 0.000 0.423 368 L N 0.982 121.918 121.223 -0.478 0.000 2.051 368 L HA -0.244 4.096 4.340 0.000 0.000 0.214 368 L C 2.150 178.942 176.870 -0.129 0.000 1.076 368 L CA 2.124 56.594 54.840 -0.617 0.000 0.758 368 L CB -1.014 40.879 42.059 -0.276 0.000 0.890 368 L HN 0.196 nan 8.230 nan 0.000 0.433 369 T N -0.423 114.225 114.554 0.156 0.000 2.652 369 T HA -0.208 4.142 4.350 0.000 0.000 0.267 369 T C 1.666 176.426 174.700 0.099 0.000 1.039 369 T CA 1.849 64.166 62.100 0.361 0.000 1.153 369 T CB -0.254 68.832 68.868 0.364 0.000 0.863 369 T HN 0.512 nan 8.240 nan 0.000 0.428 370 E N 0.962 121.128 120.200 -0.057 0.000 2.160 370 E HA -0.095 4.255 4.350 0.000 0.000 0.195 370 E C 2.477 178.950 176.600 -0.212 0.000 0.991 370 E CA 0.889 57.198 56.400 -0.151 0.000 0.810 370 E CB -0.219 29.381 29.700 -0.167 0.000 0.742 370 E HN 0.484 nan 8.360 nan 0.000 0.466 371 A N 0.996 123.680 122.820 -0.226 0.000 1.858 371 A HA -0.161 4.159 4.320 0.000 0.000 0.216 371 A C 2.530 180.073 177.584 -0.068 0.000 1.190 371 A CA 1.251 53.176 52.037 -0.187 0.000 0.617 371 A CB -0.862 17.981 19.000 -0.261 0.000 0.827 371 A HN 0.132 nan 8.150 nan 0.000 0.443 372 V N 0.195 120.066 119.914 -0.072 0.000 2.252 372 V HA -0.376 3.744 4.120 0.000 0.000 0.249 372 V C 2.738 178.845 176.094 0.023 0.000 1.056 372 V CA 2.555 64.761 62.300 -0.155 0.000 1.022 372 V CB -0.887 30.811 31.823 -0.207 0.000 0.641 372 V HN 0.691 nan 8.190 nan 0.000 0.445 373 Q N -0.722 119.103 119.800 0.041 0.000 2.119 373 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 373 Q C 2.328 178.401 176.000 0.121 0.000 0.972 373 Q CA 1.614 57.479 55.803 0.103 0.000 0.847 373 Q CB -0.200 28.413 28.738 -0.208 0.000 0.903 373 Q HN 0.550 nan 8.270 nan 0.000 0.433 374 K N 0.733 121.099 120.400 -0.055 0.000 2.217 374 K HA -0.050 4.270 4.320 0.000 0.000 0.202 374 K C 1.812 178.453 176.600 0.068 0.000 1.051 374 K CA 0.572 56.800 56.287 -0.098 0.000 0.952 374 K CB 0.152 32.326 32.500 -0.543 0.000 0.736 374 K HN 0.148 nan 8.250 nan 0.000 0.453 375 I N 0.644 121.289 120.570 0.124 0.000 2.353 375 I HA -0.223 3.947 4.170 0.000 0.000 0.248 375 I C 2.474 178.649 176.117 0.098 0.000 1.119 375 I CA 1.449 62.771 61.300 0.038 0.000 1.417 375 I CB -0.456 37.508 38.000 -0.060 0.000 1.078 375 I HN 0.322 nan 8.210 nan 0.000 0.421 376 T N -1.490 113.187 114.554 0.205 0.000 2.867 376 T HA -0.145 4.205 4.350 0.000 0.000 0.268 376 T C 1.936 176.602 174.700 -0.056 0.000 1.057 376 T CA 1.693 63.814 62.100 0.036 0.000 1.136 376 T CB -0.875 67.897 68.868 -0.160 0.000 0.874 376 T HN 0.446 nan 8.240 nan 0.000 0.466 377 T N 0.482 115.103 114.554 0.111 0.000 2.788 377 T HA -0.057 4.293 4.350 0.000 0.000 0.268 377 T C 1.813 176.571 174.700 0.097 0.000 1.044 377 T CA 1.318 63.537 62.100 0.198 0.000 1.139 377 T CB -0.527 68.568 68.868 0.378 0.000 0.867 377 T HN 0.571 nan 8.240 nan 0.000 0.454 378 E N 1.718 121.933 120.200 0.026 0.000 2.058 378 E HA -0.143 4.207 4.350 0.000 0.000 0.194 378 E C 2.722 179.241 176.600 -0.134 0.000 0.997 378 E CA 1.663 58.018 56.400 -0.074 0.000 0.801 378 E CB -0.273 29.285 29.700 -0.237 0.000 0.746 378 E HN 0.773 nan 8.360 nan 0.000 0.450 379 S N 1.028 116.657 115.700 -0.118 0.000 2.383 379 S HA -0.134 4.336 4.470 0.000 0.000 0.227 379 S C 2.114 176.564 174.600 -0.250 0.000 1.026 379 S CA 0.680 58.792 58.200 -0.147 0.000 0.981 379 S CB -0.496 62.748 63.200 0.074 0.000 0.818 379 S HN 0.159 nan 8.310 nan 0.000 0.472 380 I N 1.568 121.978 120.570 -0.267 0.000 2.127 380 I HA -0.161 4.009 4.170 0.000 0.000 0.241 380 I C 2.407 178.353 176.117 -0.285 0.000 1.075 380 I CA 1.264 62.332 61.300 -0.387 0.000 1.334 380 I CB -0.615 37.012 38.000 -0.620 0.000 1.040 380 I HN 0.195 nan 8.210 nan 0.000 0.405 381 V N 1.003 120.775 119.914 -0.236 0.000 2.568 381 V HA -0.253 3.867 4.120 0.000 0.000 0.253 381 V C 1.941 177.938 176.094 -0.162 0.000 1.072 381 V CA 1.696 63.923 62.300 -0.121 0.000 1.084 381 V CB -0.383 31.501 31.823 0.101 0.000 0.676 381 V HN 0.323 nan 8.190 nan 0.000 0.469 382 I N -2.014 118.300 120.570 -0.427 0.000 4.056 382 I HA -0.018 4.152 4.170 0.000 0.000 0.232 382 I C 2.119 177.599 176.117 -1.061 0.000 1.031 382 I CA 0.842 61.660 61.300 -0.803 0.000 1.571 382 I CB -0.412 36.770 38.000 -1.364 0.000 1.470 382 I HN 0.238 nan 8.210 nan 0.000 0.463 383 W N 1.231 122.182 121.300 -0.582 0.000 2.595 383 W HA 0.224 4.884 4.660 0.000 0.000 0.257 383 W C 1.490 177.597 176.519 -0.686 0.000 1.267 383 W CA 0.523 57.375 57.345 -0.822 0.000 1.300 383 W CB -0.543 28.261 29.460 -1.094 0.000 1.120 383 W HN 0.422 nan 8.180 nan 0.000 0.618 384 G N 1.078 109.598 108.800 -0.466 0.000 2.182 384 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 384 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 384 G C -0.097 174.934 174.900 0.218 0.000 1.042 384 G CA 0.001 45.077 45.100 -0.040 0.000 0.775 384 G HN 0.315 nan 8.290 nan 0.000 0.501 385 K N -0.279 120.163 120.400 0.071 0.000 2.546 385 K HA 0.518 4.838 4.320 0.000 0.000 0.264 385 K C -0.135 176.446 176.600 -0.032 0.000 0.937 385 K CA -0.422 55.945 56.287 0.133 0.000 0.833 385 K CB 1.640 34.215 32.500 0.125 0.000 1.378 385 K HN 0.270 nan 8.250 nan 0.000 0.432 386 T N 0.272 114.804 114.554 -0.036 0.000 2.780 386 T HA 0.333 4.683 4.350 0.000 0.000 0.294 386 T C -2.361 172.301 174.700 -0.063 0.000 0.949 386 T CA -1.713 60.316 62.100 -0.118 0.000 1.074 386 T CB 0.726 69.496 68.868 -0.163 0.000 0.910 386 T HN 0.121 nan 8.240 nan 0.000 0.501 387 P HA 0.223 nan 4.420 nan 0.000 0.271 387 P C -0.411 176.772 177.300 -0.196 0.000 1.244 387 P CA -0.605 62.335 63.100 -0.268 0.000 0.793 387 P CB 0.477 31.851 31.700 -0.543 0.000 0.984 388 K N 1.226 121.479 120.400 -0.245 0.000 2.293 388 K HA 0.383 4.703 4.320 0.000 0.000 0.267 388 K C -0.704 175.796 176.600 -0.167 0.000 1.010 388 K CA -0.358 55.868 56.287 -0.102 0.000 0.875 388 K CB 0.452 32.881 32.500 -0.119 0.000 1.106 388 K HN 0.292 nan 8.250 nan 0.000 0.450 389 F N 1.837 121.737 119.950 -0.084 0.000 2.375 389 F HA 0.254 4.781 4.527 0.000 0.000 0.333 389 F C 0.808 176.546 175.800 -0.103 0.000 1.104 389 F CA -0.517 57.437 58.000 -0.077 0.000 1.149 389 F CB 0.881 39.854 39.000 -0.046 0.000 1.190 389 F HN 0.145 nan 8.300 nan 0.000 0.533 390 K N 4.223 124.677 120.400 0.089 0.000 2.423 390 K HA 0.372 4.692 4.320 0.000 0.000 0.234 390 K C -1.041 175.594 176.600 0.059 0.000 1.051 390 K CA -0.293 56.015 56.287 0.036 0.000 1.021 390 K CB 0.691 33.215 32.500 0.042 0.000 1.474 390 K HN 0.485 nan 8.250 nan 0.000 0.474 391 L N 4.652 125.865 121.223 -0.016 0.000 2.410 391 L HA 0.161 4.501 4.340 0.000 0.000 0.273 391 L C -1.672 175.256 176.870 0.096 0.000 1.152 391 L CA -1.628 53.189 54.840 -0.039 0.000 0.855 391 L CB 0.212 42.093 42.059 -0.297 0.000 1.129 391 L HN 0.270 nan 8.230 nan 0.000 0.463 392 P HA 0.295 nan 4.420 nan 0.000 0.232 392 P C -0.588 176.809 177.300 0.162 0.000 1.814 392 P CA 0.203 63.402 63.100 0.164 0.000 1.085 392 P CB 0.803 32.645 31.700 0.236 0.000 1.901 393 I N 0.253 120.893 120.570 0.116 0.000 2.951 393 I HA 0.178 4.348 4.170 0.000 0.000 0.304 393 I C -1.651 174.437 176.117 -0.047 0.000 1.550 393 I CA -0.816 60.526 61.300 0.069 0.000 0.947 393 I CB 2.261 40.322 38.000 0.102 0.000 1.351 393 I HN -0.116 nan 8.210 nan 0.000 0.548 394 Q N 3.949 123.702 119.800 -0.080 0.000 2.267 394 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 394 Q C 0.431 176.179 176.000 -0.419 0.000 0.923 394 Q CA -0.174 55.538 55.803 -0.153 0.000 0.925 394 Q CB 1.747 30.456 28.738 -0.048 0.000 1.195 394 Q HN 0.608 nan 8.270 nan 0.000 0.417 395 K N 2.836 122.885 120.400 -0.585 0.000 2.052 395 K HA -0.270 4.050 4.320 0.000 0.000 0.215 395 K C 1.112 177.478 176.600 -0.391 0.000 1.053 395 K CA 1.815 57.587 56.287 -0.858 0.000 0.934 395 K CB 0.321 32.762 32.500 -0.099 0.000 0.717 395 K HN 0.475 nan 8.250 nan 0.000 0.450 396 E N 0.045 120.134 120.200 -0.185 0.000 2.065 396 E HA -0.203 4.147 4.350 0.000 0.000 0.201 396 E C 2.137 178.654 176.600 -0.138 0.000 1.016 396 E CA 2.029 58.359 56.400 -0.116 0.000 0.818 396 E CB -0.817 28.849 29.700 -0.058 0.000 0.749 396 E HN 0.457 nan 8.360 nan 0.000 0.453 397 T N 1.117 115.624 114.554 -0.078 0.000 2.701 397 T HA -0.146 4.204 4.350 0.000 0.000 0.263 397 T C 1.402 176.107 174.700 0.010 0.000 1.040 397 T CA 1.110 63.237 62.100 0.046 0.000 1.147 397 T CB -0.445 68.510 68.868 0.145 0.000 0.865 397 T HN 0.396 nan 8.240 nan 0.000 0.426 398 W N 2.340 123.490 121.300 -0.251 0.000 2.350 398 W HA -0.101 4.559 4.660 0.000 0.000 0.289 398 W C 1.586 178.006 176.519 -0.165 0.000 1.215 398 W CA 1.177 58.375 57.345 -0.244 0.000 1.236 398 W CB -0.108 29.012 29.460 -0.567 0.000 1.130 398 W HN 0.452 nan 8.180 nan 0.000 0.541 399 E N -0.796 119.309 120.200 -0.159 0.000 2.285 399 E HA -0.136 4.214 4.350 0.000 0.000 0.194 399 E C 2.002 178.355 176.600 -0.412 0.000 0.997 399 E CA 1.731 58.021 56.400 -0.184 0.000 0.845 399 E CB -0.146 29.500 29.700 -0.089 0.000 0.782 399 E HN 0.243 nan 8.360 nan 0.000 0.491 400 T N -3.009 111.189 114.554 -0.593 0.000 3.065 400 T HA -0.004 4.346 4.350 0.000 0.000 0.252 400 T C 1.147 175.085 174.700 -1.270 0.000 1.099 400 T CA -0.029 61.470 62.100 -1.003 0.000 1.063 400 T CB -0.193 67.915 68.868 -1.266 0.000 0.948 400 T HN 0.273 nan 8.240 nan 0.000 0.506 401 W N -1.135 119.997 121.300 -0.280 0.000 2.782 401 W HA 0.384 5.044 4.660 0.000 0.000 0.268 401 W C 1.602 177.851 176.519 -0.449 0.000 1.043 401 W CA -1.429 55.738 57.345 -0.297 0.000 1.387 401 W CB -0.367 29.046 29.460 -0.079 0.000 0.904 401 W HN 0.206 nan 8.180 nan 0.000 0.625 402 W N 3.113 124.093 121.300 -0.533 0.000 2.277 402 W HA -0.379 4.281 4.660 0.000 0.000 0.327 402 W C 2.178 178.551 176.519 -0.242 0.000 1.284 402 W CA 3.977 60.899 57.345 -0.705 0.000 1.277 402 W CB -1.306 27.287 29.460 -1.445 0.000 1.141 402 W HN -0.084 nan 8.180 nan 0.000 0.482 403 T N -1.292 112.445 114.554 -1.362 0.000 2.803 403 T HA -0.250 4.100 4.350 0.000 0.000 0.269 403 T C 1.504 175.962 174.700 -0.403 0.000 1.052 403 T CA 1.647 63.157 62.100 -0.983 0.000 1.136 403 T CB -0.700 67.612 68.868 -0.926 0.000 0.864 403 T HN 0.287 nan 8.240 nan 0.000 0.467 404 E N 0.966 120.841 120.200 -0.541 0.000 2.209 404 E HA -0.103 4.247 4.350 0.000 0.000 0.196 404 E C 1.307 177.520 176.600 -0.645 0.000 0.993 404 E CA 1.217 57.243 56.400 -0.623 0.000 0.819 404 E CB -0.257 28.894 29.700 -0.916 0.000 0.745 404 E HN 0.820 nan 8.360 nan 0.000 0.477 405 Y N -2.276 118.047 120.300 0.039 0.000 2.430 405 Y HA 0.144 4.694 4.550 0.000 0.000 0.248 405 Y C 0.926 176.887 175.900 0.102 0.000 1.108 405 Y CA -1.115 57.017 58.100 0.052 0.000 1.264 405 Y CB -0.141 38.342 38.460 0.038 0.000 1.172 405 Y HN 0.017 nan 8.280 nan 0.000 0.520 406 W N 3.752 125.127 121.300 0.124 0.000 2.322 406 W HA 0.018 4.678 4.660 0.000 0.000 0.328 406 W C 0.093 176.683 176.519 0.117 0.000 1.395 406 W CA 0.819 58.301 57.345 0.228 0.000 1.267 406 W CB 0.922 30.619 29.460 0.395 0.000 1.259 406 W HN 0.183 nan 8.180 nan 0.000 0.560 407 Q N 3.658 123.197 119.800 -0.436 0.000 2.189 407 Q HA 0.182 4.522 4.340 0.000 0.000 0.223 407 Q C 0.455 176.239 176.000 -0.360 0.000 0.828 407 Q CA -0.001 55.635 55.803 -0.279 0.000 0.967 407 Q CB 0.802 29.397 28.738 -0.239 0.000 1.139 407 Q HN 0.449 nan 8.270 nan 0.000 0.497 408 A N 0.841 123.283 122.820 -0.629 0.000 2.302 408 A HA 0.348 4.668 4.320 0.000 0.000 0.285 408 A C 1.398 178.852 177.584 -0.216 0.000 1.105 408 A CA 0.247 51.930 52.037 -0.590 0.000 0.816 408 A CB 0.480 18.730 19.000 -1.250 0.000 1.067 408 A HN 0.252 nan 8.150 nan 0.000 0.489 409 T N -0.877 113.440 114.554 -0.395 0.000 2.915 409 T HA -0.043 4.307 4.350 0.000 0.000 0.269 409 T C 0.721 175.447 174.700 0.043 0.000 1.071 409 T CA 1.072 63.086 62.100 -0.143 0.000 1.132 409 T CB -0.458 68.342 68.868 -0.113 0.000 0.878 409 T HN 0.742 nan 8.240 nan 0.000 0.479 410 W N 0.210 121.758 121.300 0.413 0.000 2.941 410 W HA 0.741 5.401 4.660 0.000 0.000 0.352 410 W C -1.097 175.761 176.519 0.565 0.000 1.368 410 W CA -1.730 55.875 57.345 0.433 0.000 1.232 410 W CB 0.850 30.560 29.460 0.417 0.000 1.586 410 W HN -0.100 nan 8.180 nan 0.000 0.649 411 I N 2.592 123.702 120.570 0.899 0.000 2.590 411 I HA 0.134 4.304 4.170 0.000 0.000 0.283 411 I C -2.207 173.988 176.117 0.129 0.000 1.154 411 I CA -1.961 59.607 61.300 0.447 0.000 1.067 411 I CB 2.028 40.073 38.000 0.076 0.000 1.243 411 I HN -0.016 nan 8.210 nan 0.000 0.451 412 P HA 0.164 nan 4.420 nan 0.000 0.272 412 P C -0.556 176.566 177.300 -0.296 0.000 1.240 412 P CA -0.128 62.972 63.100 0.000 0.000 0.791 412 P CB 1.030 32.846 31.700 0.192 0.000 0.978 413 E N 0.280 120.362 120.200 -0.197 0.000 2.366 413 E HA 0.275 4.625 4.350 0.000 0.000 0.266 413 E C -0.775 175.692 176.600 -0.222 0.000 1.051 413 E CA 0.001 56.185 56.400 -0.361 0.000 0.884 413 E CB 0.381 29.963 29.700 -0.198 0.000 1.006 413 E HN 0.437 nan 8.360 nan 0.000 0.417 414 W N 1.036 122.179 121.300 -0.261 0.000 3.217 414 W HA 0.454 5.114 4.660 0.000 0.000 0.323 414 W C -1.309 174.844 176.519 -0.611 0.000 1.216 414 W CA -1.072 56.031 57.345 -0.404 0.000 1.194 414 W CB 0.441 29.556 29.460 -0.575 0.000 1.397 414 W HN 0.354 nan 8.180 nan 0.000 0.537 415 E N 2.427 122.465 120.200 -0.269 0.000 2.224 415 E HA 0.490 4.840 4.350 0.000 0.000 0.265 415 E C -1.593 174.772 176.600 -0.392 0.000 0.878 415 E CA -0.763 55.422 56.400 -0.358 0.000 0.759 415 E CB 1.301 30.920 29.700 -0.136 0.000 1.164 415 E HN 0.282 nan 8.360 nan 0.000 0.414 416 F N 3.121 123.068 119.950 -0.004 0.000 2.399 416 F HA 0.353 4.880 4.527 0.000 0.000 0.342 416 F C 0.703 176.503 175.800 -0.000 0.000 1.106 416 F CA -0.380 57.594 58.000 -0.044 0.000 1.196 416 F CB 1.202 40.182 39.000 -0.033 0.000 1.163 416 F HN 0.313 nan 8.300 nan 0.000 0.547 417 V N -0.442 119.590 119.914 0.197 0.000 3.112 417 V HA 0.627 4.747 4.120 0.000 0.000 0.310 417 V C -1.328 174.832 176.094 0.111 0.000 1.364 417 V CA -1.129 61.246 62.300 0.126 0.000 1.058 417 V CB 2.486 34.366 31.823 0.095 0.000 1.079 417 V HN 0.619 nan 8.190 nan 0.000 0.463 418 N N 1.948 120.700 118.700 0.086 0.000 2.623 418 N HA 0.378 5.118 4.740 0.000 0.000 0.256 418 N C -0.403 175.144 175.510 0.062 0.000 1.045 418 N CA -0.088 53.005 53.050 0.072 0.000 0.863 418 N CB 1.586 40.108 38.487 0.058 0.000 1.182 418 N HN 1.056 nan 8.380 nan 0.000 0.523 419 T N 0.561 115.155 114.554 0.066 0.000 2.902 419 T HA 0.184 4.534 4.350 0.000 0.000 0.301 419 T C -1.182 173.534 174.700 0.026 0.000 1.012 419 T CA -0.692 61.439 62.100 0.052 0.000 1.151 419 T CB 0.663 69.567 68.868 0.061 0.000 0.946 419 T HN 0.310 nan 8.240 nan 0.000 0.542 420 P HA 0.333 nan 4.420 nan 0.000 0.333 420 P C -1.884 175.395 177.300 -0.035 0.000 1.315 420 P CA -1.155 61.941 63.100 -0.005 0.000 0.746 420 P CB -0.347 31.353 31.700 0.001 0.000 1.575 421 P HA 0.048 nan 4.420 nan 0.000 0.269 421 P C 1.681 178.884 177.300 -0.162 0.000 1.376 421 P CA 0.325 63.366 63.100 -0.099 0.000 0.775 421 P CB -0.933 30.707 31.700 -0.100 0.000 1.345 422 L N -0.368 120.767 121.223 -0.147 0.000 2.191 422 L HA -0.079 4.261 4.340 0.000 0.000 0.212 422 L C 2.990 179.776 176.870 -0.140 0.000 1.103 422 L CA 2.254 56.982 54.840 -0.188 0.000 0.769 422 L CB -2.060 39.951 42.059 -0.080 0.000 0.908 422 L HN 0.133 nan 8.230 nan 0.000 0.438 423 V N 0.033 119.894 119.914 -0.089 0.000 2.277 423 V HA -0.323 3.797 4.120 0.000 0.000 0.253 423 V C 2.909 178.950 176.094 -0.089 0.000 1.067 423 V CA 4.997 67.254 62.300 -0.072 0.000 1.047 423 V CB -1.522 30.260 31.823 -0.068 0.000 0.649 423 V HN 0.737 nan 8.190 nan 0.000 0.447 424 K N -0.586 119.746 120.400 -0.112 0.000 2.031 424 K HA 0.269 4.589 4.320 0.000 0.000 0.205 424 K C 2.515 179.021 176.600 -0.157 0.000 1.049 424 K CA 2.384 58.603 56.287 -0.113 0.000 0.939 424 K CB -1.671 30.764 32.500 -0.108 0.000 0.717 424 K HN 1.573 nan 8.250 nan 0.000 0.438 425 L N -2.581 118.476 121.223 -0.277 0.000 2.450 425 L HA 0.285 4.625 4.340 0.000 0.000 0.225 425 L C 1.616 178.287 176.870 -0.332 0.000 1.145 425 L CA 1.994 56.522 54.840 -0.521 0.000 0.801 425 L CB -2.117 39.360 42.059 -0.970 0.000 0.924 425 L HN 1.254 nan 8.230 nan 0.000 0.447 426 W N -3.366 117.853 121.300 -0.135 0.000 3.105 426 W HA 0.624 5.284 4.660 0.000 0.000 0.295 426 W C -0.973 175.545 176.519 -0.002 0.000 1.099 426 W CA -0.745 56.601 57.345 0.003 0.000 1.184 426 W CB -0.994 28.527 29.460 0.101 0.000 0.909 426 W HN 1.482 nan 8.180 nan 0.000 0.315 427 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 427 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758