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 1ph6_1_A DATA FIRST_RESID 35 DATA SEQUENCE KYEYVELAKA SLTSAQPQHF YAVVIDATFP YKTNQERYIC SLKIVDPTLY DATA SEQUENCE LKQXXXXXDA SDYATLVLYA KRFEDLPIIH RAGDIIRVHR ATLRLYNGQR DATA SEQUENCE QFNANVFYSS SWALFSTDKR SVTQEINNQD AVSDTTPFSF SSKHATIEKN DATA SEQUENCE EISILQNLRK WANQYFSSYS VISSDMYTAL NKAQAQKGDF DVVAKILQVH DATA SEQUENCE ELDEYTNELK LKDASGQVFY TLSLKLKFPH VRTGEVVRIR SATYDETSTQ DATA SEQUENCE KKVLILSHYS NIITFIQSSK LAKELRAKIQ DDHSVEVASL KKNVSLNAVV DATA SEQUENCE LTEVDKKHAA LPSTSLQDLF HHADSDKELQ AQDTFRTQFY VTKIEPSDVK DATA SEQUENCE EWVKGYDRKT KKSSSLKXXX XKGDNIFQVQ FLVKDASTQL NNNTYRVLLY DATA SEQUENCE TQDGLGANFF NVKADNLHKN ADARKKLEDS AELLTKFNSY VDAVVERRNG DATA SEQUENCE FYLIKDTKLI Y 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.382 176.600 -0.363 0.000 0.988 35 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 35 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 36 Y N 1.278 121.400 120.300 -0.297 0.000 2.393 36 Y HA 0.358 4.911 4.550 0.005 0.000 0.341 36 Y C -0.305 175.287 175.900 -0.513 0.000 0.988 36 Y CA -0.751 57.007 58.100 -0.571 0.000 1.078 36 Y CB 2.180 40.070 38.460 -0.951 0.000 1.203 36 Y HN 0.517 nan 8.280 nan 0.000 0.453 37 E N 2.352 122.407 120.200 -0.243 0.000 2.081 37 E HA 0.321 4.674 4.350 0.006 0.000 0.276 37 E C -1.830 174.701 176.600 -0.114 0.000 0.950 37 E CA -0.539 55.794 56.400 -0.112 0.000 0.776 37 E CB 0.290 29.983 29.700 -0.012 0.000 1.094 37 E HN 0.395 nan 8.360 nan 0.000 0.402 38 Y N 2.442 122.876 120.300 0.223 0.000 2.327 38 Y HA 0.404 4.957 4.550 0.004 0.000 0.336 38 Y C 0.280 176.291 175.900 0.184 0.000 1.035 38 Y CA -0.690 57.562 58.100 0.253 0.000 1.165 38 Y CB 1.210 39.843 38.460 0.289 0.000 1.181 38 Y HN 0.262 nan 8.280 nan 0.000 0.494 39 V N 3.789 123.896 119.914 0.322 0.000 2.881 39 V HA 0.386 4.510 4.120 0.006 0.000 0.316 39 V C -0.449 175.759 176.094 0.189 0.000 1.070 39 V CA -0.843 61.585 62.300 0.212 0.000 0.976 39 V CB 1.825 33.752 31.823 0.172 0.000 1.038 39 V HN 0.835 nan 8.190 nan 0.000 0.446 40 E N 3.765 124.025 120.200 0.099 0.000 2.343 40 E HA 0.257 4.610 4.350 0.006 0.000 0.269 40 E C 0.888 177.496 176.600 0.013 0.000 1.047 40 E CA -0.327 56.088 56.400 0.026 0.000 0.874 40 E CB 1.452 31.143 29.700 -0.015 0.000 1.033 40 E HN 0.607 nan 8.360 nan 0.000 0.409 41 L N 1.651 122.830 121.223 -0.074 0.000 2.010 41 L HA -0.324 4.019 4.340 0.006 0.000 0.219 41 L C 2.250 179.176 176.870 0.094 0.000 1.077 41 L CA 1.849 56.669 54.840 -0.034 0.000 0.773 41 L CB -0.650 41.343 42.059 -0.111 0.000 0.892 41 L HN 0.657 nan 8.230 nan 0.000 0.436 42 A N -0.464 122.374 122.820 0.030 0.000 2.121 42 A HA -0.133 4.191 4.320 0.006 0.000 0.218 42 A C 2.105 179.708 177.584 0.032 0.000 1.154 42 A CA 1.234 53.286 52.037 0.026 0.000 0.679 42 A CB -0.244 18.757 19.000 0.001 0.000 0.795 42 A HN 0.402 nan 8.150 nan 0.000 0.458 43 K N -0.174 120.252 120.400 0.044 0.000 2.374 43 K HA 0.364 4.687 4.320 0.006 0.000 0.196 43 K C 0.594 177.235 176.600 0.069 0.000 1.023 43 K CA 0.223 56.536 56.287 0.045 0.000 1.103 43 K CB 0.249 32.772 32.500 0.038 0.000 0.848 43 K HN 0.404 nan 8.250 nan 0.000 0.528 44 A N 1.473 124.362 122.820 0.115 0.000 2.445 44 A HA 0.087 4.410 4.320 0.006 0.000 0.242 44 A C 0.181 177.808 177.584 0.071 0.000 1.075 44 A CA -0.035 52.095 52.037 0.155 0.000 0.777 44 A CB 0.515 19.723 19.000 0.346 0.000 1.013 44 A HN 0.135 nan 8.150 nan 0.000 0.493 45 S N 0.930 116.665 115.700 0.059 0.000 2.499 45 S HA 0.346 4.820 4.470 0.006 0.000 0.275 45 S C 0.869 175.459 174.600 -0.017 0.000 1.257 45 S CA -0.561 57.649 58.200 0.016 0.000 1.050 45 S CB -0.116 63.094 63.200 0.017 0.000 0.937 45 S HN 0.549 nan 8.310 nan 0.000 0.490 46 L N 4.105 125.307 121.223 -0.035 0.000 2.416 46 L HA 0.059 4.403 4.340 0.006 0.000 0.216 46 L C 2.624 179.472 176.870 -0.036 0.000 1.098 46 L CA 0.904 55.710 54.840 -0.057 0.000 0.840 46 L CB -0.452 41.571 42.059 -0.061 0.000 0.981 46 L HN 0.836 nan 8.230 nan 0.000 0.462 47 T N -4.338 110.203 114.554 -0.022 0.000 2.781 47 T HA -0.079 4.275 4.350 0.006 0.000 0.252 47 T C 1.311 176.005 174.700 -0.011 0.000 1.039 47 T CA 0.420 62.511 62.100 -0.015 0.000 1.147 47 T CB -0.319 68.543 68.868 -0.011 0.000 0.865 47 T HN 0.084 nan 8.240 nan 0.000 0.423 48 S N 1.817 117.514 115.700 -0.006 0.000 2.519 48 S HA 0.472 4.946 4.470 0.006 0.000 0.320 48 S C 1.049 175.649 174.600 -0.001 0.000 1.179 48 S CA -0.237 57.962 58.200 -0.003 0.000 1.173 48 S CB -0.594 62.606 63.200 -0.000 0.000 1.224 48 S HN 0.655 nan 8.310 nan 0.000 0.542 49 A N 5.334 128.152 122.820 -0.002 0.000 2.223 49 A HA 0.139 4.463 4.320 0.006 0.000 0.222 49 A C 0.896 178.486 177.584 0.009 0.000 1.317 49 A CA 0.021 52.059 52.037 0.002 0.000 0.985 49 A CB -0.161 18.839 19.000 -0.001 0.000 0.858 49 A HN 0.769 nan 8.150 nan 0.000 0.496 50 Q N 0.255 120.059 119.800 0.006 0.000 2.259 50 Q HA 0.285 4.628 4.340 0.006 0.000 0.246 50 Q C -2.576 173.422 176.000 -0.003 0.000 0.920 50 Q CA -2.279 53.525 55.803 0.001 0.000 0.895 50 Q CB 0.347 29.079 28.738 -0.009 0.000 1.220 50 Q HN 0.136 nan 8.270 nan 0.000 0.439 51 P HA -0.014 nan 4.420 nan 0.000 0.262 51 P C -0.726 176.442 177.300 -0.221 0.000 1.199 51 P CA 0.602 63.679 63.100 -0.038 0.000 0.763 51 P CB 0.425 32.134 31.700 0.015 0.000 0.790 52 Q N 2.225 121.913 119.800 -0.188 0.000 2.351 52 Q HA 0.457 4.800 4.340 0.006 0.000 0.273 52 Q C -0.310 175.470 176.000 -0.366 0.000 1.077 52 Q CA -0.846 54.773 55.803 -0.307 0.000 0.843 52 Q CB 1.953 30.733 28.738 0.069 0.000 1.367 52 Q HN 0.568 nan 8.270 nan 0.000 0.449 53 H N 0.793 119.959 119.070 0.161 0.000 2.622 53 H HA 0.657 5.217 4.556 0.006 0.000 0.363 53 H C -0.863 174.652 175.328 0.311 0.000 1.151 53 H CA -0.606 55.521 56.048 0.132 0.000 1.184 53 H CB 1.361 31.146 29.762 0.038 0.000 1.643 53 H HN 0.621 nan 8.280 nan 0.000 0.531 54 F N -0.765 119.432 119.950 0.412 0.000 2.741 54 F HA 0.523 5.054 4.527 0.007 0.000 0.311 54 F C -2.247 173.610 175.800 0.096 0.000 1.149 54 F CA -1.317 56.853 58.000 0.283 0.000 0.930 54 F CB 0.992 39.981 39.000 -0.018 0.000 1.312 54 F HN 0.253 nan 8.300 nan 0.000 0.450 55 Y N 1.226 121.673 120.300 0.246 0.000 2.409 55 Y HA 0.848 5.401 4.550 0.005 0.000 0.339 55 Y C 0.127 176.133 175.900 0.176 0.000 1.033 55 Y CA -0.270 57.861 58.100 0.053 0.000 1.094 55 Y CB 1.958 40.314 38.460 -0.172 0.000 1.210 55 Y HN 1.079 nan 8.280 nan 0.000 0.456 56 A N 1.598 124.588 122.820 0.283 0.000 2.610 56 A HA 0.760 5.083 4.320 0.006 0.000 0.291 56 A C -1.997 175.701 177.584 0.190 0.000 1.086 56 A CA -0.731 51.413 52.037 0.178 0.000 0.677 56 A CB 0.922 19.995 19.000 0.122 0.000 1.278 56 A HN 0.393 nan 8.150 nan 0.000 0.414 57 V N 1.060 121.096 119.914 0.204 0.000 2.394 57 V HA 0.413 4.537 4.120 0.006 0.000 0.282 57 V C -0.086 176.167 176.094 0.265 0.000 1.031 57 V CA -0.494 61.980 62.300 0.290 0.000 0.881 57 V CB 1.405 33.515 31.823 0.477 0.000 0.982 57 V HN 0.634 nan 8.190 nan 0.000 0.451 58 V N 6.765 126.809 119.914 0.218 0.000 2.461 58 V HA 0.255 4.379 4.120 0.006 0.000 0.275 58 V C 0.966 177.189 176.094 0.216 0.000 1.047 58 V CA 0.117 62.514 62.300 0.162 0.000 0.955 58 V CB 1.128 33.000 31.823 0.082 0.000 0.988 58 V HN 0.889 nan 8.190 nan 0.000 0.471 59 I N -0.093 120.597 120.570 0.200 0.000 4.181 59 I HA 0.569 4.743 4.170 0.006 0.000 0.331 59 I C 0.207 176.367 176.117 0.073 0.000 1.312 59 I CA 0.253 61.696 61.300 0.238 0.000 1.146 59 I CB 0.877 39.042 38.000 0.276 0.000 1.074 59 I HN 0.595 nan 8.210 nan 0.000 0.402 60 D N 1.110 121.516 120.400 0.009 0.000 2.654 60 D HA 0.764 5.408 4.640 0.006 0.000 0.231 60 D C -1.584 174.700 176.300 -0.027 0.000 1.239 60 D CA -0.098 53.883 54.000 -0.031 0.000 0.790 60 D CB 2.559 43.315 40.800 -0.074 0.000 1.480 60 D HN 0.374 nan 8.370 nan 0.000 0.442 61 A N 1.005 123.819 122.820 -0.009 0.000 2.582 61 A HA 0.621 4.945 4.320 0.006 0.000 0.297 61 A C -0.117 177.500 177.584 0.054 0.000 1.059 61 A CA -0.310 51.726 52.037 -0.002 0.000 0.705 61 A CB 0.753 19.727 19.000 -0.044 0.000 1.279 61 A HN 0.644 nan 8.150 nan 0.000 0.404 62 T N -0.658 113.943 114.554 0.080 0.000 2.754 62 T HA 0.610 4.963 4.350 0.006 0.000 0.286 62 T C 0.146 174.978 174.700 0.219 0.000 0.997 62 T CA -0.158 62.047 62.100 0.174 0.000 0.982 62 T CB 0.315 69.305 68.868 0.204 0.000 1.027 62 T HN 0.900 nan 8.240 nan 0.000 0.529 63 F N 1.766 121.827 119.950 0.186 0.000 2.382 63 F HA 0.479 5.010 4.527 0.006 0.000 0.331 63 F C -2.278 173.669 175.800 0.245 0.000 1.121 63 F CA -2.416 55.696 58.000 0.187 0.000 1.183 63 F CB 0.775 39.910 39.000 0.226 0.000 1.207 63 F HN 0.370 nan 8.300 nan 0.000 0.555 64 P HA 0.108 nan 4.420 nan 0.000 0.271 64 P C -1.838 175.728 177.300 0.443 0.000 1.226 64 P CA 0.540 63.606 63.100 -0.057 0.000 0.765 64 P CB 0.085 31.493 31.700 -0.486 0.000 0.835 65 Y N 0.454 120.938 120.300 0.307 0.000 2.545 65 Y HA 0.634 5.187 4.550 0.006 0.000 0.348 65 Y C -0.343 175.787 175.900 0.383 0.000 1.002 65 Y CA -1.889 56.441 58.100 0.384 0.000 1.039 65 Y CB 1.355 39.882 38.460 0.110 0.000 1.271 65 Y HN 0.085 nan 8.280 nan 0.000 0.467 66 K N 0.531 121.197 120.400 0.444 0.000 2.174 66 K HA 0.338 4.662 4.320 0.006 0.000 0.275 66 K C 0.422 177.101 176.600 0.133 0.000 1.015 66 K CA 0.341 56.602 56.287 -0.043 0.000 0.933 66 K CB 1.123 33.501 32.500 -0.204 0.000 1.025 66 K HN 1.025 nan 8.250 nan 0.000 0.463 67 T N -0.676 113.855 114.554 -0.039 0.000 3.000 67 T HA 0.081 4.435 4.350 0.006 0.000 0.248 67 T C 0.499 175.214 174.700 0.025 0.000 1.034 67 T CA 0.416 62.566 62.100 0.084 0.000 1.060 67 T CB -0.188 68.715 68.868 0.059 0.000 0.983 67 T HN 0.793 nan 8.240 nan 0.000 0.482 68 N N 0.417 119.076 118.700 -0.067 0.000 3.634 68 N HA 0.214 4.958 4.740 0.006 0.000 0.303 68 N C 0.608 176.054 175.510 -0.106 0.000 1.336 68 N CA -0.718 52.296 53.050 -0.060 0.000 0.652 68 N CB 0.261 38.722 38.487 -0.044 0.000 3.532 68 N HN -0.016 nan 8.380 nan 0.000 0.466 69 Q N -0.538 119.210 119.800 -0.087 0.000 2.396 69 Q HA 0.242 4.585 4.340 0.006 0.000 0.209 69 Q C -0.321 175.627 176.000 -0.086 0.000 0.906 69 Q CA 0.699 56.456 55.803 -0.077 0.000 0.927 69 Q CB 0.497 29.210 28.738 -0.041 0.000 1.069 69 Q HN 0.606 nan 8.270 nan 0.000 0.523 70 E N 0.396 120.531 120.200 -0.108 0.000 2.921 70 E HA 0.207 4.560 4.350 0.006 0.000 0.203 70 E C -0.406 176.128 176.600 -0.111 0.000 0.975 70 E CA -0.139 56.212 56.400 -0.082 0.000 1.225 70 E CB 1.050 30.708 29.700 -0.070 0.000 1.048 70 E HN -0.059 nan 8.360 nan 0.000 0.477 71 R N 0.989 121.366 120.500 -0.204 0.000 2.538 71 R HA 0.417 4.761 4.340 0.006 0.000 0.292 71 R C -1.812 174.322 176.300 -0.276 0.000 1.008 71 R CA -0.436 55.578 56.100 -0.144 0.000 0.896 71 R CB 1.198 31.451 30.300 -0.078 0.000 1.187 71 R HN -0.069 nan 8.270 nan 0.000 0.440 72 Y N 3.916 124.222 120.300 0.011 0.000 2.485 72 Y HA 0.607 5.160 4.550 0.006 0.000 0.345 72 Y C 0.085 175.872 175.900 -0.189 0.000 0.998 72 Y CA -0.723 57.340 58.100 -0.061 0.000 1.059 72 Y CB 2.190 40.663 38.460 0.022 0.000 1.234 72 Y HN 0.363 nan 8.280 nan 0.000 0.461 73 I N 1.603 121.983 120.570 -0.317 0.000 2.894 73 I HA 0.485 4.659 4.170 0.006 0.000 0.302 73 I C -1.453 174.379 176.117 -0.474 0.000 1.188 73 I CA -0.785 60.214 61.300 -0.503 0.000 1.014 73 I CB 2.416 40.013 38.000 -0.673 0.000 1.242 73 I HN 0.601 nan 8.210 nan 0.000 0.430 74 C N 3.406 122.511 119.300 -0.325 0.000 2.516 74 C HA 0.662 5.125 4.460 0.006 0.000 0.338 74 C C -0.314 174.589 174.990 -0.145 0.000 1.132 74 C CA -0.306 58.605 59.018 -0.178 0.000 1.310 74 C CB 0.875 28.454 27.740 -0.268 0.000 1.898 74 C HN 0.799 nan 8.230 nan 0.000 0.452 75 S N 6.370 122.056 115.700 -0.022 0.000 2.437 75 S HA 0.862 5.335 4.470 0.006 0.000 0.305 75 S C -0.669 173.924 174.600 -0.012 0.000 1.109 75 S CA -0.525 57.665 58.200 -0.017 0.000 1.099 75 S CB 0.392 63.610 63.200 0.031 0.000 1.004 75 S HN 0.894 nan 8.310 nan 0.000 0.475 76 L N 1.750 122.964 121.223 -0.015 0.000 2.359 76 L HA 0.746 5.090 4.340 0.006 0.000 0.256 76 L C -1.130 175.743 176.870 0.004 0.000 1.026 76 L CA -1.318 53.512 54.840 -0.017 0.000 0.828 76 L CB 1.827 43.860 42.059 -0.044 0.000 1.406 76 L HN 0.393 nan 8.230 nan 0.000 0.413 77 K N 2.531 122.904 120.400 -0.044 0.000 2.206 77 K HA 0.717 5.041 4.320 0.006 0.000 0.264 77 K C -0.924 175.694 176.600 0.030 0.000 0.967 77 K CA -0.495 55.743 56.287 -0.081 0.000 0.844 77 K CB 2.362 34.592 32.500 -0.450 0.000 1.099 77 K HN 0.670 nan 8.250 nan 0.000 0.441 78 I N -1.001 119.637 120.570 0.114 0.000 2.646 78 I HA 0.682 4.856 4.170 0.006 0.000 0.299 78 I C -0.726 175.482 176.117 0.152 0.000 1.036 78 I CA -1.208 60.164 61.300 0.120 0.000 1.074 78 I CB 1.875 39.905 38.000 0.051 0.000 1.258 78 I HN 0.183 nan 8.210 nan 0.000 0.430 79 V N 2.881 122.889 119.914 0.157 0.000 3.078 79 V HA 0.631 4.755 4.120 0.006 0.000 0.311 79 V C -1.202 174.876 176.094 -0.026 0.000 1.138 79 V CA -0.199 62.184 62.300 0.137 0.000 1.007 79 V CB 2.350 34.337 31.823 0.273 0.000 1.045 79 V HN 1.085 nan 8.190 nan 0.000 0.432 80 D N 1.823 122.088 120.400 -0.226 0.000 2.665 80 D HA 0.401 5.045 4.640 0.006 0.000 0.287 80 D C -2.678 173.042 176.300 -0.967 0.000 1.266 80 D CA -1.582 52.030 54.000 -0.647 0.000 0.830 80 D CB 1.501 42.081 40.800 -0.367 0.000 1.356 80 D HN 0.168 nan 8.370 nan 0.000 0.437 81 P HA -0.104 nan 4.420 nan 0.000 0.219 81 P C 1.038 178.221 177.300 -0.195 0.000 1.144 81 P CA 2.546 65.030 63.100 -1.026 0.000 0.806 81 P CB 0.057 31.228 31.700 -0.882 0.000 0.771 82 T N -5.552 108.922 114.554 -0.133 0.000 3.023 82 T HA 0.263 4.616 4.350 0.006 0.000 0.253 82 T C 0.266 174.990 174.700 0.040 0.000 1.038 82 T CA -0.149 61.955 62.100 0.006 0.000 0.962 82 T CB -0.118 68.729 68.868 -0.034 0.000 1.018 82 T HN -0.091 nan 8.240 nan 0.000 0.521 83 L N 1.728 122.993 121.223 0.070 0.000 2.595 83 L HA 0.460 4.804 4.340 0.006 0.000 0.259 83 L C -0.746 176.199 176.870 0.124 0.000 1.033 83 L CA -1.046 53.812 54.840 0.031 0.000 0.901 83 L CB 0.935 42.999 42.059 0.010 0.000 1.151 83 L HN 0.335 nan 8.230 nan 0.000 0.453 84 Y N 3.391 123.669 120.300 -0.036 0.000 2.532 84 Y HA 0.657 5.209 4.550 0.003 0.000 0.282 84 Y C -1.001 174.910 175.900 0.018 0.000 1.013 84 Y CA -0.712 57.366 58.100 -0.037 0.000 1.159 84 Y CB 0.490 38.848 38.460 -0.170 0.000 1.393 84 Y HN 0.261 nan 8.280 nan 0.000 0.580 85 L N 2.344 123.227 121.223 -0.566 0.000 2.470 85 L HA 0.501 4.845 4.340 0.006 0.000 0.268 85 L C -0.777 175.919 176.870 -0.289 0.000 0.964 85 L CA -0.829 53.776 54.840 -0.392 0.000 0.839 85 L CB 2.089 43.800 42.059 -0.581 0.000 1.276 85 L HN 0.071 nan 8.230 nan 0.000 0.403 86 K N 2.327 122.637 120.400 -0.151 0.000 2.132 86 K HA 0.328 4.651 4.320 0.006 0.000 0.240 86 K C -0.121 176.413 176.600 -0.110 0.000 1.036 86 K CA -0.706 55.508 56.287 -0.123 0.000 0.888 86 K CB 0.390 32.842 32.500 -0.081 0.000 1.071 86 K HN 0.533 nan 8.250 nan 0.000 0.502 94 A N 0.879 123.716 122.820 0.028 0.000 2.448 94 A HA 0.512 4.835 4.320 0.006 0.000 0.239 94 A C 0.580 178.195 177.584 0.052 0.000 1.080 94 A CA 0.600 52.666 52.037 0.050 0.000 0.779 94 A CB 0.071 19.095 19.000 0.040 0.000 1.026 94 A HN 0.509 nan 8.150 nan 0.000 0.499 95 S N 1.057 116.827 115.700 0.117 0.000 2.531 95 S HA 0.351 4.825 4.470 0.006 0.000 0.279 95 S C -0.350 174.358 174.600 0.179 0.000 1.305 95 S CA -0.380 57.926 58.200 0.176 0.000 1.058 95 S CB 0.799 64.162 63.200 0.272 0.000 0.899 95 S HN 0.713 nan 8.310 nan 0.000 0.493 96 D N 1.194 121.644 120.400 0.083 0.000 2.326 96 D HA 0.674 5.318 4.640 0.006 0.000 0.251 96 D C -0.721 175.636 176.300 0.094 0.000 1.023 96 D CA -0.308 53.648 54.000 -0.073 0.000 0.966 96 D CB 0.971 41.682 40.800 -0.148 0.000 1.156 96 D HN 0.726 nan 8.370 nan 0.000 0.494 97 Y N -1.451 118.881 120.300 0.053 0.000 2.779 97 Y HA 0.678 5.232 4.550 0.007 0.000 0.340 97 Y C -1.581 174.363 175.900 0.074 0.000 1.252 97 Y CA -1.488 56.658 58.100 0.077 0.000 1.072 97 Y CB 0.292 38.819 38.460 0.111 0.000 1.343 97 Y HN 0.389 nan 8.280 nan 0.000 0.450 98 A N 0.659 123.690 122.820 0.352 0.000 2.313 98 A HA 0.891 5.215 4.320 0.006 0.000 0.323 98 A C -0.314 177.502 177.584 0.387 0.000 1.133 98 A CA -0.254 51.965 52.037 0.304 0.000 0.847 98 A CB 0.914 20.106 19.000 0.320 0.000 1.308 98 A HN 1.246 nan 8.150 nan 0.000 0.475 99 T N -1.427 113.332 114.554 0.341 0.000 2.918 99 T HA 0.654 5.007 4.350 0.006 0.000 0.286 99 T C -0.882 173.995 174.700 0.295 0.000 1.026 99 T CA -0.580 61.688 62.100 0.281 0.000 1.031 99 T CB 1.266 70.282 68.868 0.247 0.000 1.046 99 T HN 1.153 nan 8.240 nan 0.000 0.479 100 L N 2.141 123.488 121.223 0.207 0.000 2.438 100 L HA 0.725 5.068 4.340 0.006 0.000 0.270 100 L C -1.501 175.427 176.870 0.096 0.000 0.972 100 L CA -0.702 54.272 54.840 0.222 0.000 0.831 100 L CB 1.998 44.178 42.059 0.201 0.000 1.273 100 L HN 0.686 nan 8.230 nan 0.000 0.405 101 V N 6.221 126.183 119.914 0.080 0.000 2.409 101 V HA 0.495 4.619 4.120 0.006 0.000 0.291 101 V C -0.206 175.808 176.094 -0.132 0.000 1.020 101 V CA -0.539 61.707 62.300 -0.091 0.000 0.848 101 V CB 1.458 33.219 31.823 -0.103 0.000 0.990 101 V HN 0.609 nan 8.190 nan 0.000 0.430 102 L N 5.467 126.541 121.223 -0.249 0.000 2.296 102 L HA 0.588 4.932 4.340 0.006 0.000 0.286 102 L C -1.061 175.651 176.870 -0.263 0.000 1.023 102 L CA -0.495 54.259 54.840 -0.144 0.000 0.812 102 L CB 1.171 43.143 42.059 -0.146 0.000 1.223 102 L HN 0.528 nan 8.230 nan 0.000 0.421 103 Y N 1.977 122.346 120.300 0.114 0.000 2.409 103 Y HA 0.768 5.321 4.550 0.005 0.000 0.339 103 Y C 0.334 176.461 175.900 0.377 0.000 1.033 103 Y CA -0.511 57.726 58.100 0.229 0.000 1.094 103 Y CB 2.096 40.768 38.460 0.354 0.000 1.210 103 Y HN 0.651 nan 8.280 nan 0.000 0.456 104 A N 1.972 125.107 122.820 0.524 0.000 2.602 104 A HA 0.621 4.945 4.320 0.006 0.000 0.290 104 A C -0.403 177.408 177.584 0.378 0.000 1.114 104 A CA -0.979 51.352 52.037 0.490 0.000 0.683 104 A CB 1.585 20.747 19.000 0.270 0.000 1.281 104 A HN 0.797 nan 8.150 nan 0.000 0.416 105 K N -0.421 120.162 120.400 0.305 0.000 2.358 105 K HA 0.212 4.536 4.320 0.006 0.000 0.200 105 K C -0.087 176.716 176.600 0.338 0.000 1.030 105 K CA 0.446 56.876 56.287 0.238 0.000 1.097 105 K CB 0.498 33.067 32.500 0.115 0.000 0.862 105 K HN 0.535 nan 8.250 nan 0.000 0.534 106 R N -0.520 120.094 120.500 0.190 0.000 2.725 106 R HA 0.176 4.520 4.340 0.006 0.000 0.277 106 R C -0.015 175.985 176.300 -0.499 0.000 0.987 106 R CA -0.525 55.513 56.100 -0.103 0.000 0.901 106 R CB 0.858 31.145 30.300 -0.023 0.000 1.207 106 R HN -0.092 nan 8.270 nan 0.000 0.463 107 F N 2.264 121.536 119.950 -1.130 0.000 2.126 107 F HA -0.161 4.370 4.527 0.007 0.000 0.299 107 F C 1.363 176.942 175.800 -0.367 0.000 1.096 107 F CA 1.896 59.367 58.000 -0.882 0.000 1.255 107 F CB 0.333 38.943 39.000 -0.649 0.000 0.997 107 F HN 0.588 nan 8.300 nan 0.000 0.479 108 E N 0.058 120.116 120.200 -0.238 0.000 2.409 108 E HA -0.139 4.215 4.350 0.006 0.000 0.198 108 E C 1.295 177.788 176.600 -0.178 0.000 1.024 108 E CA 1.055 57.326 56.400 -0.215 0.000 0.861 108 E CB -0.483 29.174 29.700 -0.072 0.000 0.788 108 E HN 0.444 nan 8.360 nan 0.000 0.521 109 D N -0.242 120.081 120.400 -0.128 0.000 2.328 109 D HA 0.070 4.714 4.640 0.006 0.000 0.226 109 D C 0.001 176.443 176.300 0.235 0.000 1.066 109 D CA 0.273 54.289 54.000 0.027 0.000 0.861 109 D CB 0.299 41.134 40.800 0.057 0.000 0.912 109 D HN 0.173 nan 8.370 nan 0.000 0.521 110 L N 1.503 122.713 121.223 -0.022 0.000 2.342 110 L HA 0.392 4.736 4.340 0.006 0.000 0.271 110 L C -2.331 174.218 176.870 -0.535 0.000 1.008 110 L CA -2.098 52.605 54.840 -0.229 0.000 0.818 110 L CB 2.436 44.269 42.059 -0.377 0.000 1.296 110 L HN -0.285 nan 8.230 nan 0.000 0.427 111 P HA 0.209 nan 4.420 nan 0.000 0.281 111 P C -0.789 176.054 177.300 -0.763 0.000 1.252 111 P CA -0.052 62.291 63.100 -1.261 0.000 0.778 111 P CB 1.076 31.693 31.700 -1.805 0.000 0.895 112 I N 4.727 124.937 120.570 -0.601 0.000 2.297 112 I HA 0.196 4.370 4.170 0.006 0.000 0.291 112 I C 0.535 176.386 176.117 -0.442 0.000 1.033 112 I CA -0.726 60.217 61.300 -0.596 0.000 1.253 112 I CB 0.708 38.352 38.000 -0.593 0.000 1.396 112 I HN 0.113 nan 8.210 nan 0.000 0.476 113 I N 7.183 127.557 120.570 -0.328 0.000 2.281 113 I HA 0.101 4.274 4.170 0.006 0.000 0.293 113 I C 1.046 177.121 176.117 -0.070 0.000 1.085 113 I CA -0.071 61.135 61.300 -0.158 0.000 1.257 113 I CB 0.154 38.094 38.000 -0.100 0.000 1.430 113 I HN 0.572 nan 8.210 nan 0.000 0.489 114 H N 5.036 124.076 119.070 -0.050 0.000 2.547 114 H HA 0.245 4.805 4.556 0.006 0.000 0.272 114 H C 0.750 176.053 175.328 -0.042 0.000 0.971 114 H CA 0.429 56.372 56.048 -0.175 0.000 1.245 114 H CB 0.658 30.122 29.762 -0.497 0.000 1.440 114 H HN 0.462 nan 8.280 nan 0.000 0.540 115 R N 0.210 120.749 120.500 0.065 0.000 2.604 115 R HA 0.572 4.915 4.340 0.006 0.000 0.281 115 R C -1.299 174.964 176.300 -0.063 0.000 1.020 115 R CA -0.660 55.438 56.100 -0.003 0.000 0.899 115 R CB 1.710 32.007 30.300 -0.005 0.000 1.205 115 R HN 0.074 nan 8.270 nan 0.000 0.450 116 A N 1.507 124.221 122.820 -0.176 0.000 2.331 116 A HA 0.582 4.905 4.320 0.006 0.000 0.283 116 A C 0.971 178.399 177.584 -0.260 0.000 1.142 116 A CA 0.481 52.430 52.037 -0.146 0.000 0.812 116 A CB 0.814 19.679 19.000 -0.224 0.000 1.074 116 A HN 1.143 nan 8.150 nan 0.000 0.497 117 G N 1.606 110.295 108.800 -0.185 0.000 2.231 117 G HA2 -0.155 3.809 3.960 0.006 0.000 0.206 117 G HA3 -0.155 3.809 3.960 0.006 0.000 0.206 117 G C -0.005 174.839 174.900 -0.094 0.000 0.996 117 G CA 0.176 44.981 45.100 -0.491 0.000 0.645 117 G HN 0.730 nan 8.290 nan 0.000 0.498 118 D N 0.277 120.687 120.400 0.017 0.000 2.371 118 D HA 0.544 5.187 4.640 0.006 0.000 0.242 118 D C 0.798 177.216 176.300 0.196 0.000 1.218 118 D CA 0.233 54.322 54.000 0.149 0.000 0.945 118 D CB 0.962 41.910 40.800 0.246 0.000 1.137 118 D HN 0.309 nan 8.370 nan 0.000 0.464 119 I N 1.119 121.843 120.570 0.256 0.000 2.441 119 I HA 0.387 4.561 4.170 0.006 0.000 0.295 119 I C -0.031 176.228 176.117 0.236 0.000 0.994 119 I CA -0.728 60.723 61.300 0.252 0.000 1.144 119 I CB 1.953 40.115 38.000 0.271 0.000 1.314 119 I HN 0.112 nan 8.210 nan 0.000 0.445 120 I N 5.806 126.464 120.570 0.148 0.000 2.569 120 I HA 0.496 4.670 4.170 0.006 0.000 0.296 120 I C -0.795 175.261 176.117 -0.101 0.000 1.028 120 I CA -0.679 60.656 61.300 0.057 0.000 1.082 120 I CB 1.802 39.808 38.000 0.010 0.000 1.264 120 I HN 0.613 nan 8.210 nan 0.000 0.429 121 R N 6.579 126.932 120.500 -0.245 0.000 2.534 121 R HA 0.723 5.067 4.340 0.006 0.000 0.301 121 R C -2.088 173.912 176.300 -0.500 0.000 0.961 121 R CA -0.511 55.197 56.100 -0.653 0.000 0.871 121 R CB 1.892 31.617 30.300 -0.959 0.000 1.170 121 R HN 0.514 nan 8.270 nan 0.000 0.446 122 V N 3.757 123.287 119.914 -0.641 0.000 2.680 122 V HA 0.429 4.553 4.120 0.006 0.000 0.309 122 V C -0.668 175.302 176.094 -0.206 0.000 1.052 122 V CA -0.760 61.236 62.300 -0.507 0.000 0.908 122 V CB 1.994 33.358 31.823 -0.764 0.000 1.001 122 V HN 0.847 nan 8.190 nan 0.000 0.431 123 H N 3.378 122.398 119.070 -0.082 0.000 2.538 123 H HA 0.564 5.124 4.556 0.006 0.000 0.353 123 H C -0.302 175.162 175.328 0.227 0.000 1.109 123 H CA -1.049 55.102 56.048 0.173 0.000 1.192 123 H CB 1.251 30.997 29.762 -0.026 0.000 1.555 123 H HN 0.576 nan 8.280 nan 0.000 0.518 124 R N 0.847 121.654 120.500 0.513 0.000 3.152 124 R HA -0.155 4.188 4.340 0.006 0.000 0.252 124 R C -1.087 175.301 176.300 0.147 0.000 0.930 124 R CA 0.315 56.546 56.100 0.217 0.000 0.642 124 R CB -1.352 29.075 30.300 0.211 0.000 1.205 124 R HN 0.574 nan 8.270 nan 0.000 0.452 125 A N 0.833 123.738 122.820 0.142 0.000 2.324 125 A HA 0.630 4.954 4.320 0.006 0.000 0.330 125 A C 0.564 178.291 177.584 0.238 0.000 1.165 125 A CA -0.185 51.993 52.037 0.236 0.000 0.813 125 A CB 1.191 20.421 19.000 0.383 0.000 1.197 125 A HN 0.333 nan 8.150 nan 0.000 0.484 126 T N 0.375 115.053 114.554 0.206 0.000 2.767 126 T HA 0.534 4.888 4.350 0.006 0.000 0.284 126 T C -0.480 174.279 174.700 0.098 0.000 0.973 126 T CA -0.518 61.659 62.100 0.128 0.000 0.996 126 T CB 0.742 69.653 68.868 0.072 0.000 0.927 126 T HN 0.747 nan 8.240 nan 0.000 0.456 127 L N 4.228 125.454 121.223 0.005 0.000 2.289 127 L HA 0.749 5.093 4.340 0.006 0.000 0.285 127 L C 0.067 176.835 176.870 -0.169 0.000 1.049 127 L CA -0.356 54.339 54.840 -0.241 0.000 0.804 127 L CB 0.825 42.631 42.059 -0.420 0.000 1.195 127 L HN 0.999 nan 8.230 nan 0.000 0.428 128 R N 3.543 123.937 120.500 -0.176 0.000 2.764 128 R HA 0.637 4.981 4.340 0.006 0.000 0.270 128 R C -1.829 174.429 176.300 -0.069 0.000 1.014 128 R CA -1.096 54.953 56.100 -0.085 0.000 0.904 128 R CB 0.931 31.219 30.300 -0.020 0.000 1.236 128 R HN 0.476 nan 8.270 nan 0.000 0.466 129 L N 2.214 123.423 121.223 -0.023 0.000 2.265 129 L HA 0.355 4.698 4.340 0.006 0.000 0.288 129 L C -1.288 175.637 176.870 0.092 0.000 1.058 129 L CA -0.277 54.564 54.840 0.002 0.000 0.809 129 L CB 0.680 42.726 42.059 -0.022 0.000 1.179 129 L HN 0.606 nan 8.230 nan 0.000 0.429 130 Y N 5.461 125.742 120.300 -0.032 0.000 2.447 130 Y HA 0.339 4.892 4.550 0.005 0.000 0.325 130 Y C 0.213 176.112 175.900 -0.002 0.000 0.976 130 Y CA -1.173 56.923 58.100 -0.005 0.000 1.280 130 Y CB 0.362 38.833 38.460 0.017 0.000 1.104 130 Y HN 0.739 nan 8.280 nan 0.000 0.486 131 N N 4.402 122.874 118.700 -0.381 0.000 2.714 131 N HA -0.209 4.534 4.740 0.006 0.000 0.253 131 N C 1.070 176.483 175.510 -0.161 0.000 1.024 131 N CA 1.634 54.491 53.050 -0.322 0.000 0.726 131 N CB -1.194 37.001 38.487 -0.487 0.000 0.908 131 N HN 1.316 nan 8.380 nan 0.000 0.542 132 G N -1.413 107.325 108.800 -0.104 0.000 2.267 132 G HA2 -0.347 3.617 3.960 0.006 0.000 0.257 132 G HA3 -0.347 3.617 3.960 0.006 0.000 0.257 132 G C -0.046 174.816 174.900 -0.064 0.000 0.998 132 G CA 0.697 45.751 45.100 -0.077 0.000 0.620 132 G HN 0.532 nan 8.290 nan 0.000 0.529 133 Q N 0.021 119.798 119.800 -0.039 0.000 2.226 133 Q HA 0.531 4.874 4.340 0.006 0.000 0.256 133 Q C 0.082 176.078 176.000 -0.005 0.000 0.962 133 Q CA -0.819 54.972 55.803 -0.020 0.000 0.887 133 Q CB 1.179 29.933 28.738 0.027 0.000 1.282 133 Q HN 0.402 nan 8.270 nan 0.000 0.449 134 R N 1.777 122.255 120.500 -0.036 0.000 2.288 134 R HA 0.074 4.418 4.340 0.006 0.000 0.330 134 R C -0.143 176.093 176.300 -0.106 0.000 1.069 134 R CA 0.032 56.058 56.100 -0.122 0.000 0.941 134 R CB 0.441 30.654 30.300 -0.146 0.000 0.998 134 R HN 0.398 nan 8.270 nan 0.000 0.452 135 Q N 4.027 123.744 119.800 -0.139 0.000 2.325 135 Q HA 0.250 4.594 4.340 0.006 0.000 0.262 135 Q C -1.300 174.602 176.000 -0.163 0.000 0.968 135 Q CA -0.582 55.200 55.803 -0.035 0.000 0.877 135 Q CB 0.786 29.561 28.738 0.062 0.000 1.253 135 Q HN 0.419 nan 8.270 nan 0.000 0.448 136 F N 3.006 123.015 119.950 0.097 0.000 2.410 136 F HA 0.404 4.932 4.527 0.003 0.000 0.349 136 F C 0.337 176.232 175.800 0.159 0.000 1.117 136 F CA -0.645 57.443 58.000 0.146 0.000 1.104 136 F CB 1.090 40.224 39.000 0.225 0.000 1.122 136 F HN 0.416 nan 8.300 nan 0.000 0.483 137 N N 2.450 121.335 118.700 0.308 0.000 2.362 137 N HA 0.722 5.465 4.740 0.006 0.000 0.298 137 N C -1.187 174.481 175.510 0.262 0.000 1.048 137 N CA -0.571 52.645 53.050 0.275 0.000 0.858 137 N CB 2.216 40.836 38.487 0.222 0.000 1.218 137 N HN 0.624 nan 8.380 nan 0.000 0.488 138 A N 1.977 124.955 122.820 0.262 0.000 2.402 138 A HA 0.400 4.724 4.320 0.006 0.000 0.291 138 A C -0.954 176.737 177.584 0.179 0.000 1.051 138 A CA -0.862 51.289 52.037 0.191 0.000 0.716 138 A CB 0.598 19.698 19.000 0.167 0.000 1.223 138 A HN 0.509 nan 8.150 nan 0.000 0.425 139 N N 2.647 121.361 118.700 0.022 0.000 2.555 139 N HA 0.201 4.945 4.740 0.006 0.000 0.244 139 N C 1.275 176.611 175.510 -0.291 0.000 1.114 139 N CA -0.198 52.679 53.050 -0.288 0.000 0.963 139 N CB 1.334 39.338 38.487 -0.806 0.000 1.276 139 N HN 0.379 nan 8.380 nan 0.000 0.510 140 V N 1.444 121.340 119.914 -0.029 0.000 2.594 140 V HA -0.234 3.890 4.120 0.006 0.000 0.253 140 V C 1.643 177.763 176.094 0.042 0.000 1.069 140 V CA 1.390 63.723 62.300 0.055 0.000 1.082 140 V CB -0.925 31.017 31.823 0.197 0.000 0.680 140 V HN 0.639 nan 8.190 nan 0.000 0.469 141 F N -1.400 118.652 119.950 0.170 0.000 2.699 141 F HA 0.067 4.598 4.527 0.007 0.000 0.298 141 F C 1.778 177.697 175.800 0.198 0.000 1.154 141 F CA 0.646 58.738 58.000 0.153 0.000 1.457 141 F CB -0.742 38.351 39.000 0.154 0.000 1.106 141 F HN 0.207 nan 8.300 nan 0.000 0.585 142 Y N 1.639 121.747 120.300 -0.320 0.000 2.837 142 Y HA 0.233 4.786 4.550 0.005 0.000 0.212 142 Y C 2.083 177.941 175.900 -0.071 0.000 0.997 142 Y CA 0.925 58.931 58.100 -0.156 0.000 1.530 142 Y CB -0.241 38.046 38.460 -0.290 0.000 1.272 142 Y HN -0.009 nan 8.280 nan 0.000 0.480 143 S N -1.157 114.305 115.700 -0.396 0.000 2.787 143 S HA 0.365 4.839 4.470 0.006 0.000 0.255 143 S C 0.106 174.641 174.600 -0.107 0.000 1.051 143 S CA -0.291 57.679 58.200 -0.383 0.000 1.124 143 S CB -0.195 62.670 63.200 -0.557 0.000 1.104 143 S HN 0.145 nan 8.310 nan 0.000 0.623 144 S N 2.661 118.338 115.700 -0.037 0.000 2.617 144 S HA 0.736 5.210 4.470 0.006 0.000 0.269 144 S C 0.087 174.692 174.600 0.008 0.000 1.292 144 S CA -0.152 58.070 58.200 0.037 0.000 1.010 144 S CB 1.251 64.492 63.200 0.068 0.000 0.944 144 S HN 0.815 nan 8.310 nan 0.000 0.536 145 S N 1.316 117.023 115.700 0.012 0.000 2.596 145 S HA 0.798 5.272 4.470 0.006 0.000 0.270 145 S C -1.592 172.931 174.600 -0.127 0.000 1.155 145 S CA -1.103 57.018 58.200 -0.133 0.000 0.827 145 S CB 1.351 64.436 63.200 -0.192 0.000 1.130 145 S HN 0.927 nan 8.310 nan 0.000 0.467 146 W N 0.091 121.268 121.300 -0.205 0.000 3.031 146 W HA 0.856 5.519 4.660 0.005 0.000 0.337 146 W C -1.418 174.945 176.519 -0.260 0.000 1.187 146 W CA -1.183 56.001 57.345 -0.269 0.000 1.166 146 W CB 1.306 30.635 29.460 -0.218 0.000 1.437 146 W HN 1.204 nan 8.180 nan 0.000 0.551 147 A N 2.579 125.443 122.820 0.074 0.000 2.488 147 A HA 0.720 5.044 4.320 0.006 0.000 0.298 147 A C -1.840 175.698 177.584 -0.077 0.000 1.044 147 A CA -0.874 51.113 52.037 -0.084 0.000 0.693 147 A CB 1.504 20.316 19.000 -0.313 0.000 1.272 147 A HN 0.647 nan 8.150 nan 0.000 0.402 148 L N 1.799 122.829 121.223 -0.321 0.000 2.307 148 L HA 0.669 5.012 4.340 0.006 0.000 0.284 148 L C -1.246 175.119 176.870 -0.841 0.000 1.023 148 L CA -0.374 54.151 54.840 -0.524 0.000 0.810 148 L CB 1.321 42.844 42.059 -0.894 0.000 1.231 148 L HN 0.667 nan 8.230 nan 0.000 0.423 149 F N 0.493 120.355 119.950 -0.146 0.000 2.520 149 F HA 0.328 4.859 4.527 0.008 0.000 0.322 149 F C 0.585 176.624 175.800 0.398 0.000 1.103 149 F CA -0.636 57.440 58.000 0.127 0.000 0.926 149 F CB 2.098 41.171 39.000 0.121 0.000 1.154 149 F HN 0.300 nan 8.300 nan 0.000 0.453 150 S N 1.136 117.225 115.700 0.649 0.000 2.505 150 S HA 0.152 4.626 4.470 0.006 0.000 0.276 150 S C 0.941 175.688 174.600 0.244 0.000 1.274 150 S CA -0.250 58.177 58.200 0.378 0.000 1.053 150 S CB 0.723 64.018 63.200 0.158 0.000 0.919 150 S HN 0.760 nan 8.310 nan 0.000 0.490 151 T N 4.036 118.688 114.554 0.162 0.000 2.937 151 T HA 0.047 4.400 4.350 0.006 0.000 0.260 151 T C 0.368 175.105 174.700 0.063 0.000 1.051 151 T CA 0.666 62.832 62.100 0.110 0.000 1.141 151 T CB -0.156 68.752 68.868 0.067 0.000 0.879 151 T HN 0.602 nan 8.240 nan 0.000 0.459 152 D N 0.642 121.060 120.400 0.029 0.000 2.411 152 D HA 0.251 4.894 4.640 0.006 0.000 0.251 152 D C 1.242 177.555 176.300 0.021 0.000 1.201 152 D CA -0.325 53.681 54.000 0.010 0.000 0.996 152 D CB 0.790 41.580 40.800 -0.018 0.000 1.101 152 D HN 0.014 nan 8.370 nan 0.000 0.504 153 K N 0.144 120.552 120.400 0.014 0.000 2.059 153 K HA -0.139 4.185 4.320 0.006 0.000 0.212 153 K C 0.588 177.195 176.600 0.011 0.000 1.050 153 K CA 1.368 57.666 56.287 0.019 0.000 0.927 153 K CB 0.095 32.602 32.500 0.011 0.000 0.714 153 K HN 0.229 nan 8.250 nan 0.000 0.447 154 R N 0.278 120.767 120.500 -0.018 0.000 2.832 154 R HA 0.213 4.557 4.340 0.006 0.000 0.271 154 R C -0.260 175.966 176.300 -0.123 0.000 0.996 154 R CA -0.559 55.512 56.100 -0.048 0.000 0.977 154 R CB 1.928 32.202 30.300 -0.043 0.000 1.168 154 R HN 0.088 nan 8.270 nan 0.000 0.482 155 S N -0.271 115.294 115.700 -0.224 0.000 2.645 155 S HA 0.113 4.587 4.470 0.006 0.000 0.266 155 S C 1.375 175.780 174.600 -0.324 0.000 1.258 155 S CA -0.902 56.993 58.200 -0.509 0.000 0.990 155 S CB 1.130 63.750 63.200 -0.966 0.000 0.967 155 S HN 0.309 nan 8.310 nan 0.000 0.556 156 V N 1.620 121.332 119.914 -0.337 0.000 2.231 156 V HA -0.225 3.899 4.120 0.006 0.000 0.248 156 V C 2.849 178.885 176.094 -0.096 0.000 1.054 156 V CA 2.709 64.924 62.300 -0.143 0.000 1.015 156 V CB -1.760 30.017 31.823 -0.075 0.000 0.638 156 V HN 1.054 nan 8.190 nan 0.000 0.444 157 T N -0.705 113.792 114.554 -0.095 0.000 2.699 157 T HA -0.309 4.044 4.350 0.006 0.000 0.268 157 T C 1.904 176.581 174.700 -0.038 0.000 1.036 157 T CA 1.885 63.967 62.100 -0.030 0.000 1.147 157 T CB -0.329 68.544 68.868 0.008 0.000 0.862 157 T HN 0.556 nan 8.240 nan 0.000 0.446 158 Q N 0.374 120.130 119.800 -0.073 0.000 2.170 158 Q HA -0.101 4.243 4.340 0.006 0.000 0.203 158 Q C 2.353 178.331 176.000 -0.036 0.000 0.976 158 Q CA 1.165 56.940 55.803 -0.047 0.000 0.858 158 Q CB -0.076 28.629 28.738 -0.056 0.000 0.907 158 Q HN 0.629 nan 8.270 nan 0.000 0.433 159 E N 0.244 120.417 120.200 -0.046 0.000 2.107 159 E HA -0.111 4.243 4.350 0.006 0.000 0.191 159 E C 1.869 178.461 176.600 -0.013 0.000 0.982 159 E CA 0.644 57.027 56.400 -0.027 0.000 0.809 159 E CB 0.078 29.761 29.700 -0.028 0.000 0.756 159 E HN 0.355 nan 8.360 nan 0.000 0.459 160 I N 1.635 122.199 120.570 -0.010 0.000 2.315 160 I HA -0.213 3.960 4.170 0.006 0.000 0.248 160 I C 1.461 177.579 176.117 0.002 0.000 1.117 160 I CA 0.817 62.118 61.300 0.001 0.000 1.404 160 I CB -0.116 37.889 38.000 0.008 0.000 1.071 160 I HN 0.061 nan 8.210 nan 0.000 0.419 161 N N 1.185 119.885 118.700 -0.000 0.000 2.270 161 N HA -0.037 4.707 4.740 0.006 0.000 0.198 161 N C 0.029 175.539 175.510 0.000 0.000 1.117 161 N CA 0.128 53.179 53.050 0.002 0.000 0.845 161 N CB -0.142 38.348 38.487 0.004 0.000 0.980 161 N HN 0.233 nan 8.380 nan 0.000 0.486 162 N N 1.664 120.362 118.700 -0.003 0.000 2.696 162 N HA -0.216 4.528 4.740 0.006 0.000 0.256 162 N C -1.103 174.406 175.510 -0.002 0.000 1.031 162 N CA 0.672 53.720 53.050 -0.003 0.000 0.730 162 N CB -1.004 37.482 38.487 -0.001 0.000 0.894 162 N HN 0.404 nan 8.380 nan 0.000 0.544 163 Q N -0.050 119.748 119.800 -0.003 0.000 2.297 163 Q HA 0.455 4.798 4.340 0.006 0.000 0.268 163 Q C -0.909 175.092 176.000 0.002 0.000 1.045 163 Q CA -0.929 54.874 55.803 0.001 0.000 0.861 163 Q CB 1.298 30.038 28.738 0.003 0.000 1.344 163 Q HN 0.261 nan 8.270 nan 0.000 0.452 164 D N 0.617 121.022 120.400 0.008 0.000 2.163 164 D HA 0.374 5.018 4.640 0.006 0.000 0.248 164 D C -0.750 175.562 176.300 0.020 0.000 1.035 164 D CA -0.247 53.760 54.000 0.011 0.000 0.872 164 D CB 1.610 42.418 40.800 0.013 0.000 1.183 164 D HN 0.611 nan 8.370 nan 0.000 0.445 165 A N 1.834 124.669 122.820 0.026 0.000 2.477 165 A HA 0.155 4.479 4.320 0.006 0.000 0.246 165 A C 1.537 179.149 177.584 0.046 0.000 1.078 165 A CA -0.425 51.638 52.037 0.044 0.000 0.770 165 A CB 0.426 19.460 19.000 0.057 0.000 1.011 165 A HN 0.463 nan 8.150 nan 0.000 0.494 166 V N 2.220 122.165 119.914 0.052 0.000 2.324 166 V HA -0.132 3.991 4.120 0.006 0.000 0.250 166 V C 1.289 177.411 176.094 0.048 0.000 1.060 166 V CA 2.337 64.665 62.300 0.046 0.000 1.042 166 V CB -1.327 30.525 31.823 0.049 0.000 0.650 166 V HN 1.299 nan 8.190 nan 0.000 0.450 167 S N -2.458 113.280 115.700 0.063 0.000 2.611 167 S HA 0.234 4.708 4.470 0.006 0.000 0.270 167 S C -0.496 174.160 174.600 0.093 0.000 1.131 167 S CA -0.446 57.794 58.200 0.066 0.000 0.826 167 S CB 1.265 64.500 63.200 0.058 0.000 1.095 167 S HN 0.175 nan 8.310 nan 0.000 0.461 168 D N 0.941 121.394 120.400 0.088 0.000 2.378 168 D HA 0.075 4.719 4.640 0.006 0.000 0.227 168 D C 1.062 177.454 176.300 0.154 0.000 1.012 168 D CA 1.020 55.087 54.000 0.112 0.000 0.905 168 D CB 0.221 41.066 40.800 0.075 0.000 0.895 168 D HN 0.629 nan 8.370 nan 0.000 0.532 169 T N -0.557 114.088 114.554 0.152 0.000 3.040 169 T HA 0.048 4.402 4.350 0.006 0.000 0.266 169 T C 0.299 175.164 174.700 0.275 0.000 1.005 169 T CA -0.075 62.144 62.100 0.198 0.000 0.906 169 T CB 0.231 69.162 68.868 0.105 0.000 1.082 169 T HN -0.144 nan 8.240 nan 0.000 0.531 170 T N 4.631 119.298 114.554 0.189 0.000 2.767 170 T HA 0.493 4.847 4.350 0.006 0.000 0.288 170 T C -2.730 171.943 174.700 -0.044 0.000 0.963 170 T CA -1.056 61.091 62.100 0.078 0.000 1.019 170 T CB 1.505 70.411 68.868 0.063 0.000 0.923 170 T HN 0.126 nan 8.240 nan 0.000 0.468 171 P HA 0.199 nan 4.420 nan 0.000 0.276 171 P C 0.351 177.528 177.300 -0.205 0.000 1.230 171 P CA -0.614 62.043 63.100 -0.738 0.000 0.776 171 P CB 0.253 31.420 31.700 -0.889 0.000 0.888 172 F N 0.311 120.172 119.950 -0.149 0.000 2.811 172 F HA 0.383 4.914 4.527 0.006 0.000 0.301 172 F C 0.463 176.234 175.800 -0.049 0.000 1.151 172 F CA -0.264 57.705 58.000 -0.052 0.000 1.412 172 F CB 0.014 38.995 39.000 -0.031 0.000 1.113 172 F HN 0.202 nan 8.300 nan 0.000 0.579 173 S N 0.016 115.520 115.700 -0.327 0.000 2.580 173 S HA 0.608 5.082 4.470 0.006 0.000 0.281 173 S C -1.461 173.016 174.600 -0.204 0.000 1.129 173 S CA -0.888 57.150 58.200 -0.270 0.000 0.862 173 S CB 0.539 63.661 63.200 -0.130 0.000 1.090 173 S HN 0.490 nan 8.310 nan 0.000 0.451 174 F N 0.420 120.050 119.950 -0.532 0.000 2.744 174 F HA 0.748 5.279 4.527 0.006 0.000 0.311 174 F C -0.352 174.622 175.800 -1.376 0.000 1.144 174 F CA -0.799 56.568 58.000 -1.055 0.000 0.938 174 F CB 0.609 39.201 39.000 -0.680 0.000 1.292 174 F HN 0.516 nan 8.300 nan 0.000 0.444 175 S N 1.057 115.814 115.700 -1.572 0.000 2.652 175 S HA 0.727 5.201 4.470 0.006 0.000 0.270 175 S C -0.016 174.334 174.600 -0.417 0.000 1.243 175 S CA 0.063 57.619 58.200 -1.073 0.000 0.999 175 S CB 1.101 63.601 63.200 -1.168 0.000 0.973 175 S HN 2.618 nan 8.310 nan 0.000 0.544 176 S N 0.414 115.945 115.700 -0.282 0.000 3.914 176 S HA -0.136 4.338 4.470 0.006 0.000 0.674 176 S C 0.307 174.856 174.600 -0.085 0.000 1.528 176 S CA 0.207 58.326 58.200 -0.134 0.000 1.636 176 S CB -1.101 62.043 63.200 -0.094 0.000 0.356 176 S HN 0.871 nan 8.310 nan 0.000 1.280 177 K N 1.281 121.626 120.400 -0.092 0.000 2.365 177 K HA 0.131 4.455 4.320 0.006 0.000 0.199 177 K C 0.864 177.197 176.600 -0.445 0.000 1.045 177 K CA 1.371 57.508 56.287 -0.250 0.000 0.962 177 K CB -0.505 31.820 32.500 -0.291 0.000 0.759 177 K HN 0.740 nan 8.250 nan 0.000 0.469 178 H N -1.482 117.645 119.070 0.096 0.000 2.980 178 H HA 0.596 5.155 4.556 0.006 0.000 0.367 178 H C -1.085 174.012 175.328 -0.384 0.000 1.206 178 H CA -1.002 54.999 56.048 -0.078 0.000 1.126 178 H CB 2.228 31.932 29.762 -0.096 0.000 1.838 178 H HN -0.047 nan 8.280 nan 0.000 0.552 179 A N 1.158 123.631 122.820 -0.578 0.000 2.455 179 A HA 0.594 4.917 4.320 0.006 0.000 0.300 179 A C -0.897 176.449 177.584 -0.397 0.000 1.040 179 A CA -0.618 51.003 52.037 -0.694 0.000 0.697 179 A CB 1.633 19.805 19.000 -1.380 0.000 1.265 179 A HN 0.541 nan 8.150 nan 0.000 0.407 180 T N 2.349 116.758 114.554 -0.243 0.000 2.841 180 T HA 0.569 4.923 4.350 0.006 0.000 0.285 180 T C -0.728 173.942 174.700 -0.050 0.000 0.991 180 T CA -0.073 61.955 62.100 -0.121 0.000 0.966 180 T CB 1.035 69.865 68.868 -0.063 0.000 0.962 180 T HN 0.682 nan 8.240 nan 0.000 0.438 181 I N 2.900 123.467 120.570 -0.005 0.000 2.382 181 I HA 0.430 4.603 4.170 0.006 0.000 0.286 181 I C -0.160 175.988 176.117 0.051 0.000 1.002 181 I CA -0.647 60.688 61.300 0.059 0.000 1.135 181 I CB 0.898 38.966 38.000 0.113 0.000 1.288 181 I HN 0.443 nan 8.210 nan 0.000 0.448 182 E N 6.104 126.349 120.200 0.075 0.000 2.369 182 E HA 0.063 4.417 4.350 0.006 0.000 0.255 182 E C 0.450 177.071 176.600 0.036 0.000 1.172 182 E CA -0.300 56.136 56.400 0.061 0.000 0.932 182 E CB 1.012 30.768 29.700 0.094 0.000 1.040 182 E HN 0.581 nan 8.360 nan 0.000 0.454 183 K N 1.634 122.048 120.400 0.024 0.000 2.097 183 K HA -0.156 4.168 4.320 0.006 0.000 0.206 183 K C 1.252 177.850 176.600 -0.003 0.000 1.049 183 K CA 1.453 57.744 56.287 0.007 0.000 0.933 183 K CB -0.022 32.482 32.500 0.007 0.000 0.717 183 K HN 0.438 nan 8.250 nan 0.000 0.442 184 N N 0.579 119.287 118.700 0.014 0.000 2.453 184 N HA -0.174 4.569 4.740 0.006 0.000 0.183 184 N C 0.842 176.339 175.510 -0.020 0.000 1.041 184 N CA 1.055 54.110 53.050 0.009 0.000 0.900 184 N CB -0.088 38.423 38.487 0.041 0.000 0.961 184 N HN 0.417 nan 8.380 nan 0.000 0.443 185 E N 0.621 120.803 120.200 -0.030 0.000 2.216 185 E HA 0.083 4.436 4.350 0.006 0.000 0.192 185 E C 1.983 178.422 176.600 -0.268 0.000 0.988 185 E CA 0.215 56.521 56.400 -0.157 0.000 0.834 185 E CB 0.019 29.667 29.700 -0.087 0.000 0.772 185 E HN 0.379 nan 8.360 nan 0.000 0.479 186 I N 1.638 122.116 120.570 -0.153 0.000 2.151 186 I HA -0.347 3.827 4.170 0.006 0.000 0.243 186 I C 2.722 178.736 176.117 -0.172 0.000 1.080 186 I CA 1.602 62.815 61.300 -0.146 0.000 1.339 186 I CB -0.629 37.329 38.000 -0.069 0.000 1.039 186 I HN 0.146 nan 8.210 nan 0.000 0.409 187 S N 1.321 116.937 115.700 -0.140 0.000 2.382 187 S HA -0.151 4.323 4.470 0.006 0.000 0.228 187 S C 1.997 176.484 174.600 -0.189 0.000 1.027 187 S CA 1.076 59.201 58.200 -0.124 0.000 0.991 187 S CB -0.913 62.237 63.200 -0.083 0.000 0.823 187 S HN 0.439 nan 8.310 nan 0.000 0.469 188 I N 0.927 121.324 120.570 -0.288 0.000 2.179 188 I HA -0.138 4.035 4.170 0.006 0.000 0.242 188 I C 2.577 178.384 176.117 -0.516 0.000 1.088 188 I CA 1.225 62.274 61.300 -0.418 0.000 1.357 188 I CB -0.482 37.143 38.000 -0.625 0.000 1.051 188 I HN 0.298 nan 8.210 nan 0.000 0.409 189 L N 0.535 121.385 121.223 -0.621 0.000 2.027 189 L HA -0.205 4.139 4.340 0.006 0.000 0.206 189 L C 2.569 179.305 176.870 -0.222 0.000 1.074 189 L CA 1.854 56.387 54.840 -0.512 0.000 0.745 189 L CB -0.728 41.016 42.059 -0.525 0.000 0.898 189 L HN 0.183 nan 8.230 nan 0.000 0.433 190 Q N -0.262 119.440 119.800 -0.163 0.000 2.119 190 Q HA -0.137 4.207 4.340 0.006 0.000 0.201 190 Q C 2.081 178.061 176.000 -0.034 0.000 0.972 190 Q CA 1.413 57.176 55.803 -0.067 0.000 0.847 190 Q CB -0.677 28.029 28.738 -0.052 0.000 0.903 190 Q HN 0.597 nan 8.270 nan 0.000 0.433 191 N N 0.627 119.290 118.700 -0.061 0.000 2.188 191 N HA -0.107 4.637 4.740 0.006 0.000 0.184 191 N C 1.802 177.338 175.510 0.043 0.000 1.018 191 N CA 0.507 53.550 53.050 -0.011 0.000 0.858 191 N CB -0.211 38.250 38.487 -0.043 0.000 0.989 191 N HN 0.132 nan 8.380 nan 0.000 0.426 192 L N 1.731 122.946 121.223 -0.012 0.000 2.093 192 L HA -0.013 4.330 4.340 0.006 0.000 0.208 192 L C 2.192 179.181 176.870 0.198 0.000 1.085 192 L CA 1.380 56.262 54.840 0.070 0.000 0.755 192 L CB -0.306 41.739 42.059 -0.022 0.000 0.904 192 L HN -0.015 nan 8.230 nan 0.000 0.435 193 R N -0.410 120.160 120.500 0.117 0.000 2.073 193 R HA -0.199 4.145 4.340 0.006 0.000 0.234 193 R C 2.361 178.752 176.300 0.151 0.000 1.134 193 R CA 1.766 57.947 56.100 0.136 0.000 0.952 193 R CB -0.369 29.981 30.300 0.084 0.000 0.850 193 R HN 0.340 nan 8.270 nan 0.000 0.433 194 K N -0.115 120.362 120.400 0.128 0.000 2.063 194 K HA -0.227 4.096 4.320 0.006 0.000 0.208 194 K C 1.904 178.596 176.600 0.153 0.000 1.048 194 K CA 1.682 58.038 56.287 0.114 0.000 0.928 194 K CB -0.226 32.329 32.500 0.091 0.000 0.713 194 K HN 0.236 nan 8.250 nan 0.000 0.442 195 W N 1.052 122.372 121.300 0.034 0.000 2.381 195 W HA -0.138 4.527 4.660 0.007 0.000 0.301 195 W C 1.961 178.550 176.519 0.118 0.000 1.205 195 W CA 2.103 59.468 57.345 0.033 0.000 1.285 195 W CB -0.319 29.123 29.460 -0.028 0.000 1.133 195 W HN 0.183 nan 8.180 nan 0.000 0.521 196 A N 0.793 123.834 122.820 0.369 0.000 1.908 196 A HA -0.277 4.047 4.320 0.006 0.000 0.218 196 A C 1.898 179.617 177.584 0.225 0.000 1.181 196 A CA 2.053 54.299 52.037 0.347 0.000 0.627 196 A CB -1.079 18.141 19.000 0.366 0.000 0.818 196 A HN 0.456 nan 8.150 nan 0.000 0.445 197 N N -0.430 118.345 118.700 0.125 0.000 2.188 197 N HA -0.140 4.604 4.740 0.006 0.000 0.184 197 N C 1.920 177.458 175.510 0.047 0.000 1.018 197 N CA 1.424 54.529 53.050 0.092 0.000 0.858 197 N CB -0.350 38.171 38.487 0.056 0.000 0.989 197 N HN 0.675 nan 8.380 nan 0.000 0.426 198 Q N -0.437 119.339 119.800 -0.040 0.000 2.079 198 Q HA -0.146 4.197 4.340 0.006 0.000 0.200 198 Q C 1.770 177.706 176.000 -0.107 0.000 0.974 198 Q CA 1.090 56.835 55.803 -0.096 0.000 0.840 198 Q CB -0.188 28.455 28.738 -0.158 0.000 0.898 198 Q HN 0.391 nan 8.270 nan 0.000 0.430 199 Y N 0.143 120.174 120.300 -0.449 0.000 2.114 199 Y HA -0.239 4.316 4.550 0.009 0.000 0.284 199 Y C 1.640 177.469 175.900 -0.118 0.000 1.143 199 Y CA 1.431 59.262 58.100 -0.449 0.000 1.135 199 Y CB -0.429 37.394 38.460 -1.061 0.000 0.980 199 Y HN 0.028 nan 8.280 nan 0.000 0.499 200 F N 0.106 119.937 119.950 -0.197 0.000 2.293 200 F HA -0.128 4.403 4.527 0.006 0.000 0.300 200 F C 2.786 178.509 175.800 -0.129 0.000 1.086 200 F CA 1.514 59.400 58.000 -0.190 0.000 1.375 200 F CB -0.638 38.339 39.000 -0.038 0.000 1.045 200 F HN 0.212 nan 8.300 nan 0.000 0.516 201 S N -1.592 114.134 115.700 0.044 0.000 2.496 201 S HA -0.056 4.418 4.470 0.006 0.000 0.224 201 S C 1.699 176.239 174.600 -0.099 0.000 0.996 201 S CA 0.741 58.932 58.200 -0.015 0.000 0.927 201 S CB -0.529 62.666 63.200 -0.007 0.000 0.774 201 S HN 0.280 nan 8.310 nan 0.000 0.524 202 S N -1.118 114.489 115.700 -0.155 0.000 2.540 202 S HA 0.424 4.898 4.470 0.006 0.000 0.222 202 S C -0.226 174.031 174.600 -0.570 0.000 1.008 202 S CA -0.698 57.305 58.200 -0.328 0.000 0.939 202 S CB -0.297 62.689 63.200 -0.356 0.000 0.865 202 S HN 0.530 nan 8.310 nan 0.000 0.499 203 Y N 1.138 121.310 120.300 -0.214 0.000 2.545 203 Y HA 0.488 5.041 4.550 0.006 0.000 0.348 203 Y C 1.498 177.206 175.900 -0.320 0.000 1.002 203 Y CA -0.616 57.335 58.100 -0.248 0.000 1.039 203 Y CB 1.848 40.130 38.460 -0.298 0.000 1.271 203 Y HN 0.097 nan 8.280 nan 0.000 0.467 204 S N -0.766 114.912 115.700 -0.036 0.000 2.423 204 S HA -0.119 4.355 4.470 0.006 0.000 0.231 204 S C 1.318 175.813 174.600 -0.175 0.000 1.014 204 S CA 1.083 59.233 58.200 -0.083 0.000 0.965 204 S CB -0.367 62.839 63.200 0.010 0.000 0.785 204 S HN 0.781 nan 8.310 nan 0.000 0.495 205 V N 0.146 119.893 119.914 -0.279 0.000 0.524 205 V HA -0.247 3.876 4.120 0.006 0.000 0.092 205 V C 0.501 176.580 176.094 -0.025 0.000 2.204 205 V CA 1.831 63.892 62.300 -0.398 0.000 3.556 205 V CB -1.445 29.814 31.823 -0.940 0.000 0.846 205 V HN 0.626 nan 8.190 nan 0.000 0.884 206 I N 3.127 123.747 120.570 0.084 0.000 2.241 206 I HA 0.325 4.498 4.170 0.006 0.000 0.294 206 I C 0.957 177.235 176.117 0.270 0.000 1.145 206 I CA 0.497 61.923 61.300 0.211 0.000 1.261 206 I CB -0.033 38.138 38.000 0.286 0.000 1.475 206 I HN 0.629 nan 8.210 nan 0.000 0.533 207 S N 3.161 118.999 115.700 0.229 0.000 2.589 207 S HA 0.074 4.548 4.470 0.006 0.000 0.265 207 S C 1.498 176.214 174.600 0.193 0.000 1.342 207 S CA -0.142 58.178 58.200 0.200 0.000 1.005 207 S CB 0.758 64.035 63.200 0.128 0.000 0.909 207 S HN 0.669 nan 8.310 nan 0.000 0.555 208 S N 0.206 115.916 115.700 0.016 0.000 2.465 208 S HA -0.192 4.282 4.470 0.006 0.000 0.241 208 S C 1.175 175.575 174.600 -0.334 0.000 1.000 208 S CA 1.156 59.154 58.200 -0.337 0.000 0.964 208 S CB -0.801 62.280 63.200 -0.197 0.000 0.763 208 S HN 0.889 nan 8.310 nan 0.000 0.512 209 D N 0.696 121.035 120.400 -0.100 0.000 2.340 209 D HA 0.011 4.654 4.640 0.006 0.000 0.220 209 D C 1.322 177.633 176.300 0.019 0.000 1.039 209 D CA 0.208 54.178 54.000 -0.049 0.000 0.866 209 D CB -0.270 40.538 40.800 0.014 0.000 0.913 209 D HN 0.507 nan 8.370 nan 0.000 0.523 210 M N -0.206 119.445 119.600 0.084 0.000 2.419 210 M HA 0.184 4.668 4.480 0.006 0.000 0.252 210 M C -0.774 175.720 176.300 0.323 0.000 1.143 210 M CA -0.255 55.173 55.300 0.213 0.000 0.985 210 M CB 0.153 32.912 32.600 0.266 0.000 1.489 210 M HN 0.049 nan 8.290 nan 0.000 0.484 211 Y N -3.946 116.409 120.300 0.090 0.000 2.713 211 Y HA 0.640 5.194 4.550 0.006 0.000 0.335 211 Y C -1.146 174.796 175.900 0.070 0.000 1.222 211 Y CA -1.427 56.733 58.100 0.101 0.000 1.061 211 Y CB 0.667 39.187 38.460 0.099 0.000 1.314 211 Y HN -0.253 nan 8.280 nan 0.000 0.453 212 T N 1.777 116.441 114.554 0.183 0.000 2.856 212 T HA 0.749 5.102 4.350 0.006 0.000 0.283 212 T C -0.177 174.530 174.700 0.011 0.000 1.008 212 T CA -0.325 61.762 62.100 -0.022 0.000 0.997 212 T CB 1.469 70.244 68.868 -0.156 0.000 0.992 212 T HN 0.970 nan 8.240 nan 0.000 0.454 213 A N 2.675 125.462 122.820 -0.055 0.000 2.520 213 A HA 0.319 4.643 4.320 0.006 0.000 0.245 213 A C 1.517 179.052 177.584 -0.080 0.000 1.072 213 A CA -0.278 51.752 52.037 -0.012 0.000 0.761 213 A CB -0.314 18.671 19.000 -0.026 0.000 1.004 213 A HN 1.007 nan 8.150 nan 0.000 0.499 214 L N 1.714 122.919 121.223 -0.030 0.000 2.127 214 L HA -0.215 4.129 4.340 0.006 0.000 0.211 214 L C 2.148 179.045 176.870 0.045 0.000 1.089 214 L CA 1.584 56.375 54.840 -0.081 0.000 0.757 214 L CB -0.489 41.583 42.059 0.021 0.000 0.899 214 L HN 0.974 nan 8.230 nan 0.000 0.434 215 N N -0.752 117.989 118.700 0.067 0.000 2.461 215 N HA -0.117 4.627 4.740 0.006 0.000 0.188 215 N C 1.034 176.541 175.510 -0.005 0.000 1.134 215 N CA 0.622 53.724 53.050 0.087 0.000 0.878 215 N CB 0.033 38.559 38.487 0.064 0.000 0.972 215 N HN 0.221 nan 8.380 nan 0.000 0.456 216 K N -0.352 119.993 120.400 -0.091 0.000 2.413 216 K HA 0.353 4.677 4.320 0.006 0.000 0.204 216 K C 1.262 177.689 176.600 -0.289 0.000 1.041 216 K CA 0.225 56.418 56.287 -0.158 0.000 1.082 216 K CB 0.648 33.060 32.500 -0.147 0.000 0.871 216 K HN 0.177 nan 8.250 nan 0.000 0.535 217 A N 1.417 124.024 122.820 -0.354 0.000 1.940 217 A HA -0.240 4.084 4.320 0.006 0.000 0.219 217 A C 2.166 179.482 177.584 -0.447 0.000 1.176 217 A CA 1.666 53.334 52.037 -0.614 0.000 0.631 217 A CB -0.357 18.383 19.000 -0.433 0.000 0.814 217 A HN 0.393 nan 8.150 nan 0.000 0.446 218 Q N -0.845 118.634 119.800 -0.536 0.000 2.364 218 Q HA -0.006 4.337 4.340 0.006 0.000 0.207 218 Q C 1.814 177.604 176.000 -0.349 0.000 0.970 218 Q CA 1.036 56.361 55.803 -0.796 0.000 0.888 218 Q CB -0.263 27.909 28.738 -0.943 0.000 0.951 218 Q HN 0.643 nan 8.270 nan 0.000 0.469 219 A N -0.182 122.487 122.820 -0.252 0.000 2.169 219 A HA 0.021 4.344 4.320 0.006 0.000 0.212 219 A C 0.606 178.130 177.584 -0.100 0.000 1.153 219 A CA 0.000 51.948 52.037 -0.148 0.000 0.756 219 A CB 0.155 19.077 19.000 -0.129 0.000 0.813 219 A HN 0.270 nan 8.150 nan 0.000 0.471 220 Q N 0.356 120.087 119.800 -0.115 0.000 2.352 220 Q HA 0.140 4.483 4.340 0.006 0.000 0.260 220 Q C 0.351 176.394 176.000 0.071 0.000 0.976 220 Q CA 0.182 55.979 55.803 -0.010 0.000 0.881 220 Q CB 0.967 29.729 28.738 0.040 0.000 1.235 220 Q HN 0.432 nan 8.270 nan 0.000 0.419 221 K N 0.719 121.167 120.400 0.079 0.000 2.116 221 K HA -0.018 4.305 4.320 0.006 0.000 0.203 221 K C 1.060 177.733 176.600 0.121 0.000 1.052 221 K CA 1.117 57.455 56.287 0.085 0.000 0.952 221 K CB 0.317 32.855 32.500 0.063 0.000 0.729 221 K HN 0.700 nan 8.250 nan 0.000 0.446 222 G N 0.934 109.828 108.800 0.156 0.000 3.291 222 G HA2 0.056 4.020 3.960 0.006 0.000 0.173 222 G HA3 0.056 4.020 3.960 0.006 0.000 0.173 222 G C -1.221 173.810 174.900 0.220 0.000 1.099 222 G CA -0.410 44.787 45.100 0.162 0.000 0.794 222 G HN 0.184 nan 8.290 nan 0.000 0.651 223 D N -0.328 120.151 120.400 0.132 0.000 2.377 223 D HA 0.519 5.163 4.640 0.006 0.000 0.245 223 D C -0.477 175.887 176.300 0.107 0.000 1.196 223 D CA -0.041 53.962 54.000 0.005 0.000 0.962 223 D CB 1.433 42.220 40.800 -0.022 0.000 1.127 223 D HN 0.390 nan 8.370 nan 0.000 0.471 224 F N -2.564 117.425 119.950 0.065 0.000 2.779 224 F HA 0.483 5.013 4.527 0.006 0.000 0.316 224 F C -1.429 174.408 175.800 0.061 0.000 1.164 224 F CA -1.213 56.821 58.000 0.057 0.000 0.924 224 F CB 0.872 39.896 39.000 0.039 0.000 1.348 224 F HN 0.033 nan 8.300 nan 0.000 0.467 225 D N 0.746 121.338 120.400 0.320 0.000 2.326 225 D HA 0.615 5.258 4.640 0.006 0.000 0.248 225 D C -1.131 175.387 176.300 0.363 0.000 1.001 225 D CA -0.398 53.740 54.000 0.231 0.000 0.961 225 D CB 2.514 43.438 40.800 0.207 0.000 1.183 225 D HN 0.675 nan 8.370 nan 0.000 0.502 226 V N -0.496 119.548 119.914 0.215 0.000 2.971 226 V HA 0.585 4.709 4.120 0.006 0.000 0.309 226 V C -1.709 174.379 176.094 -0.011 0.000 1.130 226 V CA -0.505 61.900 62.300 0.175 0.000 0.964 226 V CB 2.211 34.120 31.823 0.143 0.000 1.029 226 V HN 0.283 nan 8.190 nan 0.000 0.427 227 V N 5.512 125.333 119.914 -0.154 0.000 2.409 227 V HA 0.976 5.099 4.120 0.006 0.000 0.290 227 V C 0.238 176.248 176.094 -0.140 0.000 1.017 227 V CA 0.422 62.557 62.300 -0.276 0.000 0.841 227 V CB 0.866 32.227 31.823 -0.770 0.000 1.003 227 V HN 1.477 nan 8.190 nan 0.000 0.426 228 A N 4.539 127.316 122.820 -0.071 0.000 2.593 228 A HA 0.835 5.159 4.320 0.006 0.000 0.290 228 A C -0.984 176.573 177.584 -0.045 0.000 1.126 228 A CA -0.878 51.131 52.037 -0.048 0.000 0.695 228 A CB 1.894 20.882 19.000 -0.021 0.000 1.290 228 A HN 0.666 nan 8.150 nan 0.000 0.414 229 K N 0.812 121.185 120.400 -0.046 0.000 2.143 229 K HA 0.519 4.843 4.320 0.006 0.000 0.272 229 K C -0.837 175.735 176.600 -0.045 0.000 1.001 229 K CA -0.576 55.683 56.287 -0.047 0.000 0.915 229 K CB 0.527 32.996 32.500 -0.051 0.000 1.047 229 K HN 0.506 nan 8.250 nan 0.000 0.458 230 I N 6.371 126.913 120.570 -0.046 0.000 2.308 230 I HA -0.002 4.171 4.170 0.006 0.000 0.293 230 I C 0.803 176.897 176.117 -0.037 0.000 1.078 230 I CA -0.097 61.176 61.300 -0.046 0.000 1.292 230 I CB 0.624 38.593 38.000 -0.052 0.000 1.423 230 I HN 0.746 nan 8.210 nan 0.000 0.493 231 L N 5.001 126.202 121.223 -0.038 0.000 2.341 231 L HA 0.110 4.453 4.340 0.006 0.000 0.214 231 L C 0.847 177.718 176.870 0.003 0.000 1.115 231 L CA 1.015 55.839 54.840 -0.027 0.000 0.820 231 L CB -0.363 41.671 42.059 -0.041 0.000 0.944 231 L HN 0.722 nan 8.230 nan 0.000 0.452 232 Q N -1.210 118.596 119.800 0.009 0.000 2.617 232 Q HA 0.358 4.702 4.340 0.006 0.000 0.270 232 Q C -2.087 173.942 176.000 0.048 0.000 0.967 232 Q CA -0.408 55.418 55.803 0.038 0.000 0.887 232 Q CB 1.729 30.510 28.738 0.072 0.000 1.516 232 Q HN -0.231 nan 8.270 nan 0.000 0.395 233 V N 3.320 123.261 119.914 0.046 0.000 2.349 233 V HA 0.319 4.443 4.120 0.006 0.000 0.284 233 V C -0.950 175.179 176.094 0.058 0.000 1.014 233 V CA -0.583 61.742 62.300 0.042 0.000 0.826 233 V CB 0.991 32.817 31.823 0.005 0.000 1.009 233 V HN 0.759 nan 8.190 nan 0.000 0.431 234 H N 3.274 122.323 119.070 -0.035 0.000 2.519 234 H HA 0.364 4.923 4.556 0.006 0.000 0.316 234 H C 0.112 175.376 175.328 -0.107 0.000 1.065 234 H CA -0.425 55.557 56.048 -0.109 0.000 1.264 234 H CB 1.186 30.869 29.762 -0.132 0.000 1.413 234 H HN 0.707 nan 8.280 nan 0.000 0.465 235 E N 5.639 125.484 120.200 -0.591 0.000 1.858 235 E HA -0.009 4.344 4.350 0.006 0.000 0.267 235 E C 0.487 176.681 176.600 -0.676 0.000 1.215 235 E CA -0.258 55.864 56.400 -0.463 0.000 0.952 235 E CB 0.229 29.764 29.700 -0.275 0.000 1.058 235 E HN 0.688 nan 8.360 nan 0.000 0.407 236 L N 4.739 125.688 121.223 -0.458 0.000 2.017 236 L HA -0.079 4.265 4.340 0.006 0.000 0.208 236 L C 0.180 176.970 176.870 -0.134 0.000 1.073 236 L CA 2.183 56.859 54.840 -0.273 0.000 0.745 236 L CB -0.064 41.956 42.059 -0.065 0.000 0.894 236 L HN 0.734 nan 8.230 nan 0.000 0.432 237 D N -4.921 115.419 120.400 -0.101 0.000 2.946 237 D HA 0.039 4.683 4.640 0.006 0.000 0.337 237 D C 0.666 176.882 176.300 -0.141 0.000 1.332 237 D CA -0.277 53.681 54.000 -0.070 0.000 0.935 237 D CB -0.056 40.748 40.800 0.007 0.000 1.440 237 D HN -0.055 nan 8.370 nan 0.000 0.540 238 E N -1.366 118.669 120.200 -0.275 0.000 2.130 238 E HA -0.217 4.137 4.350 0.006 0.000 0.196 238 E C 0.405 176.728 176.600 -0.462 0.000 0.998 238 E CA 1.507 57.608 56.400 -0.497 0.000 0.806 238 E CB -0.078 29.076 29.700 -0.909 0.000 0.738 238 E HN 0.563 nan 8.360 nan 0.000 0.459 239 Y N -1.285 119.000 120.300 -0.025 0.000 2.557 239 Y HA 0.349 4.903 4.550 0.006 0.000 0.247 239 Y C -0.127 175.753 175.900 -0.033 0.000 1.164 239 Y CA -0.451 57.631 58.100 -0.030 0.000 1.218 239 Y CB 0.667 39.108 38.460 -0.031 0.000 1.210 239 Y HN -0.223 nan 8.280 nan 0.000 0.529 240 T N 0.978 115.594 114.554 0.103 0.000 2.916 240 T HA 0.355 4.709 4.350 0.006 0.000 0.298 240 T C -0.782 173.919 174.700 0.002 0.000 1.031 240 T CA -0.909 61.228 62.100 0.062 0.000 0.993 240 T CB 1.826 70.740 68.868 0.076 0.000 1.045 240 T HN -0.026 nan 8.240 nan 0.000 0.454 241 N N 1.904 120.615 118.700 0.018 0.000 2.417 241 N HA 0.329 5.073 4.740 0.006 0.000 0.300 241 N C -0.661 174.871 175.510 0.036 0.000 1.102 241 N CA -0.580 52.468 53.050 -0.004 0.000 0.886 241 N CB 2.013 40.510 38.487 0.017 0.000 1.203 241 N HN 0.697 nan 8.380 nan 0.000 0.496 242 E N 2.059 122.290 120.200 0.051 0.000 2.129 242 E HA 0.234 4.588 4.350 0.006 0.000 0.268 242 E C -1.026 175.670 176.600 0.160 0.000 0.900 242 E CA -0.663 55.815 56.400 0.130 0.000 0.755 242 E CB 0.745 30.553 29.700 0.181 0.000 1.117 242 E HN 0.245 nan 8.360 nan 0.000 0.410 243 L N 4.377 125.681 121.223 0.136 0.000 2.305 243 L HA 0.298 4.642 4.340 0.006 0.000 0.281 243 L C 0.196 177.123 176.870 0.094 0.000 1.085 243 L CA 0.219 55.112 54.840 0.089 0.000 0.813 243 L CB 1.004 43.079 42.059 0.027 0.000 1.157 243 L HN 0.427 nan 8.230 nan 0.000 0.436 244 K N 4.692 125.101 120.400 0.014 0.000 2.293 244 K HA 0.612 4.935 4.320 0.006 0.000 0.267 244 K C -1.360 175.148 176.600 -0.154 0.000 1.010 244 K CA -0.443 55.719 56.287 -0.208 0.000 0.875 244 K CB 0.604 33.020 32.500 -0.140 0.000 1.106 244 K HN 0.525 nan 8.250 nan 0.000 0.450 245 L N 3.268 124.395 121.223 -0.160 0.000 2.330 245 L HA 0.595 4.938 4.340 0.006 0.000 0.271 245 L C -0.500 176.344 176.870 -0.043 0.000 1.013 245 L CA -0.978 53.824 54.840 -0.064 0.000 0.816 245 L CB 1.824 43.879 42.059 -0.006 0.000 1.287 245 L HN 0.581 nan 8.230 nan 0.000 0.435 246 K N 1.509 121.897 120.400 -0.020 0.000 2.588 246 K HA 0.265 4.588 4.320 0.006 0.000 0.250 246 K C -1.801 174.801 176.600 0.004 0.000 0.972 246 K CA -0.579 55.709 56.287 0.001 0.000 0.821 246 K CB 1.787 34.271 32.500 -0.026 0.000 1.249 246 K HN 0.726 nan 8.250 nan 0.000 0.442 247 D N 2.572 122.990 120.400 0.029 0.000 2.564 247 D HA 0.269 4.913 4.640 0.006 0.000 0.273 247 D C 0.948 177.262 176.300 0.024 0.000 1.192 247 D CA -0.313 53.700 54.000 0.021 0.000 1.080 247 D CB 0.594 41.422 40.800 0.047 0.000 1.160 247 D HN 0.401 nan 8.370 nan 0.000 0.607 248 A N -0.265 122.576 122.820 0.034 0.000 2.076 248 A HA -0.147 4.177 4.320 0.006 0.000 0.220 248 A C 1.986 179.589 177.584 0.032 0.000 1.160 248 A CA 2.331 54.386 52.037 0.031 0.000 0.653 248 A CB -1.082 17.949 19.000 0.052 0.000 0.801 248 A HN 0.615 nan 8.150 nan 0.000 0.455 249 S N -1.888 113.838 115.700 0.045 0.000 2.561 249 S HA 0.324 4.797 4.470 0.006 0.000 0.225 249 S C 1.543 176.165 174.600 0.036 0.000 0.977 249 S CA 1.169 59.392 58.200 0.038 0.000 0.926 249 S CB -0.420 62.806 63.200 0.042 0.000 0.769 249 S HN 1.924 nan 8.310 nan 0.000 0.533 250 G N 0.059 108.879 108.800 0.033 0.000 2.205 250 G HA2 -0.244 3.719 3.960 0.006 0.000 0.261 250 G HA3 -0.244 3.719 3.960 0.006 0.000 0.261 250 G C 0.025 174.952 174.900 0.044 0.000 0.980 250 G CA 0.232 45.348 45.100 0.026 0.000 0.632 250 G HN 0.560 nan 8.290 nan 0.000 0.533 251 Q N 0.268 120.118 119.800 0.082 0.000 2.327 251 Q HA 0.536 4.880 4.340 0.006 0.000 0.254 251 Q C 0.235 176.323 176.000 0.147 0.000 0.952 251 Q CA -0.048 55.834 55.803 0.133 0.000 0.884 251 Q CB 1.626 30.508 28.738 0.240 0.000 1.224 251 Q HN 0.292 nan 8.270 nan 0.000 0.422 252 V N 4.085 124.050 119.914 0.085 0.000 2.483 252 V HA 0.520 4.644 4.120 0.006 0.000 0.295 252 V C -0.601 175.479 176.094 -0.024 0.000 1.035 252 V CA -0.406 61.895 62.300 0.002 0.000 0.896 252 V CB 1.104 32.862 31.823 -0.107 0.000 0.986 252 V HN 0.585 nan 8.190 nan 0.000 0.447 253 F N 2.565 122.407 119.950 -0.179 0.000 2.613 253 F HA 0.657 5.188 4.527 0.007 0.000 0.310 253 F C -0.682 174.953 175.800 -0.273 0.000 1.085 253 F CA -0.775 57.158 58.000 -0.111 0.000 0.945 253 F CB 2.069 41.082 39.000 0.021 0.000 1.298 253 F HN 0.324 nan 8.300 nan 0.000 0.455 254 Y N 0.278 120.685 120.300 0.177 0.000 2.487 254 Y HA 0.657 5.211 4.550 0.006 0.000 0.337 254 Y C 0.211 176.189 175.900 0.130 0.000 1.076 254 Y CA -0.677 57.490 58.100 0.111 0.000 1.115 254 Y CB 2.364 40.850 38.460 0.043 0.000 1.235 254 Y HN 0.485 nan 8.280 nan 0.000 0.468 255 T N 2.935 117.635 114.554 0.243 0.000 2.982 255 T HA 0.468 4.821 4.350 0.006 0.000 0.321 255 T C -1.528 173.246 174.700 0.123 0.000 1.229 255 T CA -0.724 61.468 62.100 0.154 0.000 1.044 255 T CB 0.615 69.541 68.868 0.098 0.000 1.184 255 T HN 0.512 nan 8.240 nan 0.000 0.477 256 L N 3.274 124.555 121.223 0.097 0.000 2.331 256 L HA 0.581 4.924 4.340 0.006 0.000 0.278 256 L C 0.380 177.310 176.870 0.101 0.000 1.106 256 L CA -0.472 54.420 54.840 0.086 0.000 0.824 256 L CB 1.466 43.562 42.059 0.062 0.000 1.142 256 L HN 0.578 nan 8.230 nan 0.000 0.443 257 S N 4.612 120.382 115.700 0.116 0.000 2.774 257 S HA 0.442 4.916 4.470 0.006 0.000 0.297 257 S C -0.454 174.234 174.600 0.147 0.000 1.143 257 S CA -0.723 57.600 58.200 0.205 0.000 1.090 257 S CB 0.535 63.850 63.200 0.191 0.000 1.019 257 S HN 0.468 nan 8.310 nan 0.000 0.482 258 L N 5.611 126.882 121.223 0.080 0.000 2.540 258 L HA 0.107 4.450 4.340 0.006 0.000 0.276 258 L C 1.671 178.548 176.870 0.012 0.000 1.212 258 L CA -0.028 54.809 54.840 -0.004 0.000 0.893 258 L CB 0.414 42.397 42.059 -0.127 0.000 1.138 258 L HN 0.764 nan 8.230 nan 0.000 0.491 259 K N 2.316 122.737 120.400 0.034 0.000 2.032 259 K HA -0.225 4.099 4.320 0.006 0.000 0.209 259 K C 1.742 178.358 176.600 0.026 0.000 1.048 259 K CA 1.235 57.545 56.287 0.038 0.000 0.927 259 K CB -0.120 32.399 32.500 0.030 0.000 0.712 259 K HN 0.467 nan 8.250 nan 0.000 0.441 260 L N 1.747 122.973 121.223 0.005 0.000 2.093 260 L HA -0.152 4.192 4.340 0.006 0.000 0.208 260 L C 2.194 179.047 176.870 -0.028 0.000 1.085 260 L CA 1.785 56.627 54.840 0.003 0.000 0.755 260 L CB -0.258 41.801 42.059 -0.000 0.000 0.904 260 L HN 0.017 nan 8.230 nan 0.000 0.435 261 K N -1.009 119.274 120.400 -0.196 0.000 2.031 261 K HA -0.077 4.246 4.320 0.006 0.000 0.205 261 K C -0.041 176.325 176.600 -0.389 0.000 1.049 261 K CA 1.131 57.126 56.287 -0.487 0.000 0.939 261 K CB -0.039 31.813 32.500 -1.080 0.000 0.717 261 K HN 0.302 nan 8.250 nan 0.000 0.438 262 F N 1.241 121.251 119.950 0.100 0.000 2.550 262 F HA 0.281 4.812 4.527 0.006 0.000 0.348 262 F C -1.893 173.977 175.800 0.117 0.000 1.219 262 F CA -1.899 56.205 58.000 0.172 0.000 1.203 262 F CB 1.731 40.815 39.000 0.140 0.000 1.436 262 F HN 0.030 nan 8.300 nan 0.000 0.541 263 P HA -0.137 nan 4.420 nan 0.000 0.241 263 P C 0.925 178.290 177.300 0.108 0.000 1.191 263 P CA 1.112 64.276 63.100 0.108 0.000 0.771 263 P CB -0.092 31.642 31.700 0.057 0.000 0.929 264 H N -0.211 118.775 119.070 -0.139 0.000 2.539 264 H HA 0.120 4.680 4.556 0.006 0.000 0.269 264 H C 0.515 175.806 175.328 -0.063 0.000 0.980 264 H CA -0.393 55.580 56.048 -0.125 0.000 1.152 264 H CB -1.610 28.027 29.762 -0.209 0.000 1.407 264 H HN -0.086 nan 8.280 nan 0.000 0.564 265 V N 0.710 120.471 119.914 -0.256 0.000 2.585 265 V HA 0.357 4.481 4.120 0.006 0.000 0.296 265 V C 0.129 176.151 176.094 -0.120 0.000 1.035 265 V CA -0.572 61.572 62.300 -0.259 0.000 1.084 265 V CB 0.643 32.371 31.823 -0.157 0.000 0.953 265 V HN 0.198 nan 8.190 nan 0.000 0.483 266 R N 2.544 122.979 120.500 -0.107 0.000 2.621 266 R HA 0.460 4.804 4.340 0.006 0.000 0.284 266 R C -0.337 175.936 176.300 -0.046 0.000 0.998 266 R CA -0.622 55.445 56.100 -0.055 0.000 0.895 266 R CB 1.955 32.231 30.300 -0.039 0.000 1.195 266 R HN 0.833 nan 8.270 nan 0.000 0.450 267 T N 0.771 115.308 114.554 -0.027 0.000 2.928 267 T HA 0.244 4.598 4.350 0.006 0.000 0.305 267 T C 1.274 175.961 174.700 -0.022 0.000 1.035 267 T CA 1.635 63.723 62.100 -0.020 0.000 1.145 267 T CB 0.522 69.386 68.868 -0.005 0.000 0.963 267 T HN 0.824 nan 8.240 nan 0.000 0.545 268 G N 2.267 111.051 108.800 -0.026 0.000 2.176 268 G HA2 -0.188 3.776 3.960 0.006 0.000 0.253 268 G HA3 -0.188 3.776 3.960 0.006 0.000 0.253 268 G C 0.036 174.917 174.900 -0.031 0.000 0.979 268 G CA -0.229 44.854 45.100 -0.028 0.000 0.641 268 G HN 0.620 nan 8.290 nan 0.000 0.530 269 E N -0.218 119.963 120.200 -0.031 0.000 2.250 269 E HA 0.608 4.961 4.350 0.006 0.000 0.269 269 E C 0.120 176.707 176.600 -0.022 0.000 1.018 269 E CA -0.600 55.786 56.400 -0.024 0.000 0.873 269 E CB 2.075 31.762 29.700 -0.022 0.000 1.134 269 E HN 0.143 nan 8.360 nan 0.000 0.403 270 V N 2.151 122.066 119.914 0.000 0.000 2.481 270 V HA 0.369 4.492 4.120 0.006 0.000 0.286 270 V C 0.182 176.364 176.094 0.147 0.000 1.042 270 V CA -0.568 61.737 62.300 0.009 0.000 0.928 270 V CB 1.402 33.167 31.823 -0.096 0.000 0.986 270 V HN 0.479 nan 8.190 nan 0.000 0.462 271 V N 2.715 122.702 119.914 0.121 0.000 3.078 271 V HA 0.730 4.854 4.120 0.006 0.000 0.311 271 V C -0.600 175.580 176.094 0.143 0.000 1.138 271 V CA -1.180 61.209 62.300 0.147 0.000 1.007 271 V CB 2.024 33.819 31.823 -0.048 0.000 1.045 271 V HN 0.897 nan 8.190 nan 0.000 0.432 272 R N 2.869 123.414 120.500 0.073 0.000 2.393 272 R HA 0.668 5.011 4.340 0.006 0.000 0.310 272 R C -1.396 174.869 176.300 -0.059 0.000 0.968 272 R CA -0.756 55.351 56.100 0.011 0.000 0.867 272 R CB 1.434 31.717 30.300 -0.028 0.000 1.124 272 R HN 0.783 nan 8.270 nan 0.000 0.450 273 I N 4.716 125.257 120.570 -0.049 0.000 2.330 273 I HA 0.263 4.437 4.170 0.006 0.000 0.289 273 I C 0.019 176.116 176.117 -0.033 0.000 1.001 273 I CA -0.865 60.388 61.300 -0.079 0.000 1.193 273 I CB 1.144 39.089 38.000 -0.091 0.000 1.345 273 I HN 0.592 nan 8.210 nan 0.000 0.461 274 R N 5.265 125.752 120.500 -0.021 0.000 2.205 274 R HA 0.363 4.707 4.340 0.006 0.000 0.342 274 R C -0.071 176.238 176.300 0.015 0.000 1.058 274 R CA 0.251 56.364 56.100 0.020 0.000 0.904 274 R CB 0.186 30.517 30.300 0.052 0.000 1.089 274 R HN 0.708 nan 8.270 nan 0.000 0.471 275 S N 2.279 117.969 115.700 -0.018 0.000 3.781 275 S HA -0.003 4.470 4.470 0.006 0.000 0.657 275 S C -1.118 173.379 174.600 -0.172 0.000 0.579 275 S CA 0.224 58.395 58.200 -0.049 0.000 1.435 275 S CB -1.381 61.892 63.200 0.123 0.000 0.862 275 S HN 1.070 nan 8.310 nan 0.000 0.955 276 A N 3.769 126.340 122.820 -0.416 0.000 2.423 276 A HA 0.995 5.318 4.320 0.006 0.000 0.304 276 A C 0.138 177.219 177.584 -0.838 0.000 1.104 276 A CA 0.044 51.764 52.037 -0.527 0.000 0.757 276 A CB 1.835 20.518 19.000 -0.530 0.000 1.313 276 A HN 1.806 nan 8.150 nan 0.000 0.423 277 T N -1.835 112.454 114.554 -0.441 0.000 2.906 277 T HA 0.564 4.917 4.350 0.006 0.000 0.295 277 T C -0.863 173.912 174.700 0.125 0.000 1.061 277 T CA -0.432 61.564 62.100 -0.174 0.000 1.000 277 T CB 1.103 69.966 68.868 -0.008 0.000 1.103 277 T HN 0.736 nan 8.240 nan 0.000 0.486 278 Y N 2.036 122.522 120.300 0.311 0.000 2.402 278 Y HA 0.368 4.921 4.550 0.006 0.000 0.333 278 Y C 0.153 176.189 175.900 0.226 0.000 1.076 278 Y CA -0.382 57.920 58.100 0.337 0.000 1.299 278 Y CB 0.718 39.378 38.460 0.333 0.000 1.197 278 Y HN 0.789 nan 8.280 nan 0.000 0.517 279 D N 5.514 125.739 120.400 -0.293 0.000 2.393 279 D HA 0.070 4.714 4.640 0.006 0.000 0.232 279 D C 0.306 176.458 176.300 -0.246 0.000 1.192 279 D CA 0.106 53.998 54.000 -0.181 0.000 0.882 279 D CB 0.604 41.334 40.800 -0.117 0.000 1.038 279 D HN 0.773 nan 8.370 nan 0.000 0.499 280 E N 1.218 121.442 120.200 0.040 0.000 2.418 280 E HA -0.089 4.264 4.350 0.006 0.000 0.197 280 E C 1.439 178.084 176.600 0.075 0.000 1.026 280 E CA 0.712 57.207 56.400 0.158 0.000 0.862 280 E CB 0.224 30.062 29.700 0.230 0.000 0.799 280 E HN 0.570 nan 8.360 nan 0.000 0.518 281 T N -2.373 112.197 114.554 0.026 0.000 3.100 281 T HA 0.081 4.434 4.350 0.006 0.000 0.253 281 T C 1.024 175.724 174.700 -0.001 0.000 1.118 281 T CA -0.217 61.894 62.100 0.019 0.000 1.058 281 T CB 0.321 69.198 68.868 0.015 0.000 0.953 281 T HN -0.212 nan 8.240 nan 0.000 0.515 282 S N 2.281 117.963 115.700 -0.030 0.000 2.411 282 S HA 0.360 4.834 4.470 0.006 0.000 0.294 282 S C 1.401 175.986 174.600 -0.025 0.000 1.115 282 S CA -0.322 57.854 58.200 -0.040 0.000 1.071 282 S CB 1.171 64.328 63.200 -0.071 0.000 0.967 282 S HN 0.701 nan 8.310 nan 0.000 0.488 283 T N 1.069 115.618 114.554 -0.009 0.000 3.021 283 T HA 0.033 4.386 4.350 0.006 0.000 0.245 283 T C 1.404 176.100 174.700 -0.007 0.000 1.028 283 T CA -0.013 62.090 62.100 0.004 0.000 1.139 283 T CB -0.081 68.794 68.868 0.011 0.000 0.884 283 T HN 0.356 nan 8.240 nan 0.000 0.457 284 Q N 1.915 121.704 119.800 -0.017 0.000 2.297 284 Q HA 0.128 4.472 4.340 0.006 0.000 0.204 284 Q C 0.578 176.556 176.000 -0.035 0.000 0.962 284 Q CA 1.007 56.796 55.803 -0.024 0.000 0.879 284 Q CB -0.125 28.596 28.738 -0.028 0.000 0.947 284 Q HN 0.837 nan 8.270 nan 0.000 0.462 285 K N -1.510 118.862 120.400 -0.046 0.000 2.575 285 K HA 0.383 4.707 4.320 0.006 0.000 0.279 285 K C -0.898 175.654 176.600 -0.080 0.000 0.969 285 K CA -0.947 55.317 56.287 -0.040 0.000 0.868 285 K CB 1.229 33.695 32.500 -0.057 0.000 1.457 285 K HN -0.404 nan 8.250 nan 0.000 0.426 286 K N 1.713 122.013 120.400 -0.167 0.000 2.349 286 K HA 0.268 4.592 4.320 0.006 0.000 0.289 286 K C -0.668 175.788 176.600 -0.240 0.000 1.064 286 K CA -0.407 55.570 56.287 -0.517 0.000 0.947 286 K CB 1.071 32.791 32.500 -1.299 0.000 1.007 286 K HN 0.452 nan 8.250 nan 0.000 0.478 287 V N 5.122 125.011 119.914 -0.041 0.000 2.604 287 V HA 0.426 4.549 4.120 0.006 0.000 0.305 287 V C 0.023 176.288 176.094 0.284 0.000 1.043 287 V CA -0.983 61.426 62.300 0.181 0.000 0.888 287 V CB 1.960 33.818 31.823 0.059 0.000 0.995 287 V HN 0.536 nan 8.190 nan 0.000 0.429 288 L N 5.064 126.470 121.223 0.306 0.000 2.309 288 L HA 0.606 4.950 4.340 0.006 0.000 0.282 288 L C -0.554 176.353 176.870 0.062 0.000 1.036 288 L CA -0.443 54.492 54.840 0.158 0.000 0.806 288 L CB 1.754 43.865 42.059 0.087 0.000 1.220 288 L HN 0.461 nan 8.230 nan 0.000 0.429 289 I N 3.920 124.495 120.570 0.008 0.000 2.359 289 I HA 0.377 4.550 4.170 0.006 0.000 0.294 289 I C -0.266 175.814 176.117 -0.062 0.000 0.987 289 I CA -0.371 60.920 61.300 -0.015 0.000 1.225 289 I CB 1.460 39.453 38.000 -0.012 0.000 1.366 289 I HN 0.378 nan 8.210 nan 0.000 0.466 290 L N 4.704 125.895 121.223 -0.053 0.000 2.322 290 L HA 0.581 4.925 4.340 0.006 0.000 0.269 290 L C -0.068 176.726 176.870 -0.128 0.000 1.012 290 L CA -0.506 54.284 54.840 -0.084 0.000 0.815 290 L CB 1.933 43.981 42.059 -0.018 0.000 1.295 290 L HN 0.538 nan 8.230 nan 0.000 0.438 291 S N -2.334 113.216 115.700 -0.251 0.000 2.704 291 S HA 0.234 4.707 4.470 0.006 0.000 0.305 291 S C 0.715 175.107 174.600 -0.347 0.000 1.107 291 S CA -0.583 57.380 58.200 -0.395 0.000 0.993 291 S CB 1.333 63.984 63.200 -0.916 0.000 1.110 291 S HN 0.829 nan 8.310 nan 0.000 0.534 292 H N -0.079 118.742 119.070 -0.414 0.000 2.457 292 H HA -0.145 4.415 4.556 0.006 0.000 0.297 292 H C 1.337 176.627 175.328 -0.063 0.000 1.092 292 H CA 1.969 57.905 56.048 -0.187 0.000 1.309 292 H CB -0.535 29.205 29.762 -0.037 0.000 1.382 292 H HN 0.754 nan 8.280 nan 0.000 0.535 293 Y N 0.111 120.170 120.300 -0.401 0.000 2.482 293 Y HA 0.409 4.963 4.550 0.006 0.000 0.270 293 Y C 0.527 176.408 175.900 -0.031 0.000 1.152 293 Y CA -0.828 57.082 58.100 -0.317 0.000 1.292 293 Y CB -0.394 37.493 38.460 -0.954 0.000 1.070 293 Y HN 0.008 nan 8.280 nan 0.000 0.528 294 S N 1.956 117.616 115.700 -0.066 0.000 2.576 294 S HA 0.137 4.610 4.470 0.006 0.000 0.272 294 S C -0.192 174.572 174.600 0.273 0.000 1.352 294 S CA -0.362 57.887 58.200 0.081 0.000 1.021 294 S CB 0.405 63.590 63.200 -0.024 0.000 0.887 294 S HN 0.532 nan 8.310 nan 0.000 0.542 295 N N 0.337 119.162 118.700 0.208 0.000 2.277 295 N HA 0.471 5.214 4.740 0.006 0.000 0.286 295 N C -1.722 173.714 175.510 -0.124 0.000 1.140 295 N CA -0.550 52.659 53.050 0.265 0.000 0.799 295 N CB 1.087 39.760 38.487 0.310 0.000 1.596 295 N HN 0.498 nan 8.380 nan 0.000 0.473 296 I N 3.247 123.549 120.570 -0.447 0.000 2.382 296 I HA 0.442 4.616 4.170 0.006 0.000 0.286 296 I C -0.483 175.604 176.117 -0.050 0.000 1.002 296 I CA -0.549 60.470 61.300 -0.467 0.000 1.135 296 I CB 1.096 38.511 38.000 -0.974 0.000 1.288 296 I HN 0.352 nan 8.210 nan 0.000 0.448 297 I N 5.541 126.086 120.570 -0.042 0.000 2.433 297 I HA 0.346 4.520 4.170 0.006 0.000 0.292 297 I C 0.665 176.711 176.117 -0.119 0.000 1.001 297 I CA -0.478 60.821 61.300 -0.001 0.000 1.119 297 I CB 2.128 40.062 38.000 -0.111 0.000 1.289 297 I HN 0.545 nan 8.210 nan 0.000 0.438 298 T N 1.594 116.141 114.554 -0.011 0.000 2.814 298 T HA 0.597 4.951 4.350 0.006 0.000 0.284 298 T C -0.444 174.145 174.700 -0.184 0.000 0.998 298 T CA -0.388 61.719 62.100 0.011 0.000 0.935 298 T CB 0.860 69.796 68.868 0.112 0.000 1.167 298 T HN 0.171 nan 8.240 nan 0.000 0.545 299 F N 0.060 120.018 119.950 0.012 0.000 2.546 299 F HA 0.535 5.065 4.527 0.005 0.000 0.320 299 F C 0.613 176.366 175.800 -0.078 0.000 1.076 299 F CA -1.772 56.219 58.000 -0.014 0.000 0.928 299 F CB 1.225 40.253 39.000 0.046 0.000 1.189 299 F HN 0.651 nan 8.300 nan 0.000 0.465 300 I N -0.365 120.184 120.570 -0.036 0.000 2.993 300 I HA 0.098 4.271 4.170 0.006 0.000 0.286 300 I C 1.067 177.183 176.117 -0.001 0.000 1.215 300 I CA -0.413 60.833 61.300 -0.090 0.000 1.393 300 I CB 0.420 38.269 38.000 -0.252 0.000 1.371 300 I HN 0.734 nan 8.210 nan 0.000 0.602 301 Q N 2.479 122.277 119.800 -0.004 0.000 2.133 301 Q HA -0.214 4.129 4.340 0.006 0.000 0.208 301 Q C 2.159 178.170 176.000 0.019 0.000 0.991 301 Q CA 2.446 58.255 55.803 0.010 0.000 0.867 301 Q CB -0.219 28.520 28.738 0.002 0.000 0.911 301 Q HN 0.982 nan 8.270 nan 0.000 0.417 302 S N -0.285 115.428 115.700 0.023 0.000 2.603 302 S HA -0.005 4.469 4.470 0.006 0.000 0.229 302 S C 0.930 175.584 174.600 0.090 0.000 0.972 302 S CA 0.019 58.247 58.200 0.046 0.000 0.935 302 S CB 0.109 63.342 63.200 0.055 0.000 0.769 302 S HN 0.147 nan 8.310 nan 0.000 0.536 303 S N 1.929 117.707 115.700 0.130 0.000 2.555 303 S HA 0.071 4.545 4.470 0.006 0.000 0.293 303 S C 1.140 175.752 174.600 0.020 0.000 1.248 303 S CA -0.320 57.994 58.200 0.190 0.000 1.096 303 S CB 0.440 63.777 63.200 0.227 0.000 0.881 303 S HN 0.636 nan 8.310 nan 0.000 0.498 304 K N 4.137 124.532 120.400 -0.008 0.000 2.057 304 K HA -0.117 4.207 4.320 0.006 0.000 0.206 304 K C 1.889 178.416 176.600 -0.122 0.000 1.050 304 K CA 1.274 57.519 56.287 -0.071 0.000 0.935 304 K CB -0.224 32.223 32.500 -0.089 0.000 0.715 304 K HN 0.645 nan 8.250 nan 0.000 0.439 305 L N 1.272 122.392 121.223 -0.171 0.000 1.994 305 L HA -0.114 4.229 4.340 0.006 0.000 0.208 305 L C 2.277 178.939 176.870 -0.346 0.000 1.071 305 L CA 2.228 56.915 54.840 -0.256 0.000 0.745 305 L CB -0.829 41.033 42.059 -0.329 0.000 0.892 305 L HN 0.237 nan 8.230 nan 0.000 0.431 306 A N -0.789 121.739 122.820 -0.487 0.000 1.933 306 A HA -0.258 4.066 4.320 0.006 0.000 0.218 306 A C 2.455 179.917 177.584 -0.204 0.000 1.175 306 A CA 1.959 53.740 52.037 -0.427 0.000 0.628 306 A CB -0.618 18.148 19.000 -0.389 0.000 0.814 306 A HN 0.533 nan 8.150 nan 0.000 0.444 307 K N -0.132 120.180 120.400 -0.146 0.000 2.025 307 K HA -0.170 4.153 4.320 0.006 0.000 0.207 307 K C 1.890 178.436 176.600 -0.091 0.000 1.049 307 K CA 1.648 57.880 56.287 -0.092 0.000 0.933 307 K CB -0.189 32.271 32.500 -0.067 0.000 0.714 307 K HN 0.614 nan 8.250 nan 0.000 0.438 308 E N 0.289 120.428 120.200 -0.100 0.000 2.106 308 E HA -0.181 4.173 4.350 0.006 0.000 0.192 308 E C 1.943 178.493 176.600 -0.083 0.000 0.984 308 E CA 0.856 57.206 56.400 -0.082 0.000 0.806 308 E CB 0.030 29.683 29.700 -0.078 0.000 0.750 308 E HN 0.148 nan 8.360 nan 0.000 0.458 309 L N 0.686 121.842 121.223 -0.112 0.000 2.109 309 L HA -0.072 4.272 4.340 0.006 0.000 0.207 309 L C 2.267 179.086 176.870 -0.086 0.000 1.086 309 L CA 1.386 56.165 54.840 -0.102 0.000 0.760 309 L CB -0.510 41.465 42.059 -0.140 0.000 0.910 309 L HN -0.011 nan 8.230 nan 0.000 0.437 310 R N -0.934 119.512 120.500 -0.091 0.000 2.105 310 R HA -0.163 4.181 4.340 0.006 0.000 0.239 310 R C 2.077 178.342 176.300 -0.057 0.000 1.135 310 R CA 1.430 57.488 56.100 -0.069 0.000 0.967 310 R CB -0.084 30.177 30.300 -0.066 0.000 0.861 310 R HN 0.394 nan 8.270 nan 0.000 0.442 311 A N 0.311 123.097 122.820 -0.056 0.000 1.911 311 A HA -0.077 4.247 4.320 0.006 0.000 0.212 311 A C 1.947 179.504 177.584 -0.045 0.000 1.189 311 A CA 0.859 52.867 52.037 -0.047 0.000 0.639 311 A CB -0.185 18.788 19.000 -0.044 0.000 0.839 311 A HN 0.212 nan 8.150 nan 0.000 0.449 312 K N -0.160 120.212 120.400 -0.047 0.000 2.057 312 K HA 0.023 4.347 4.320 0.006 0.000 0.206 312 K C -0.012 176.565 176.600 -0.040 0.000 1.050 312 K CA 0.704 56.967 56.287 -0.040 0.000 0.935 312 K CB -0.223 32.255 32.500 -0.037 0.000 0.715 312 K HN 0.470 nan 8.250 nan 0.000 0.439 313 I N 3.149 123.693 120.570 -0.044 0.000 2.421 313 I HA 0.015 4.188 4.170 0.006 0.000 0.291 313 I C -0.055 176.031 176.117 -0.052 0.000 1.089 313 I CA -0.281 60.993 61.300 -0.044 0.000 1.354 313 I CB 0.894 38.868 38.000 -0.044 0.000 1.413 313 I HN 0.230 nan 8.210 nan 0.000 0.513 314 Q N 4.501 124.268 119.800 -0.056 0.000 2.257 314 Q HA 0.256 4.600 4.340 0.006 0.000 0.262 314 Q C -0.464 175.478 176.000 -0.097 0.000 0.997 314 Q CA -0.787 54.973 55.803 -0.072 0.000 0.873 314 Q CB 1.727 30.424 28.738 -0.068 0.000 1.312 314 Q HN 0.452 nan 8.270 nan 0.000 0.450 315 D N 1.552 121.874 120.400 -0.130 0.000 2.548 315 D HA -0.102 4.542 4.640 0.006 0.000 0.231 315 D C -0.768 175.373 176.300 -0.265 0.000 1.142 315 D CA 0.867 54.747 54.000 -0.200 0.000 0.866 315 D CB 0.655 41.297 40.800 -0.264 0.000 1.190 315 D HN 0.352 nan 8.370 nan 0.000 0.469 316 D N 1.955 122.215 120.400 -0.234 0.000 2.505 316 D HA 0.143 4.787 4.640 0.006 0.000 0.249 316 D C -0.413 175.836 176.300 -0.085 0.000 1.082 316 D CA -0.441 53.466 54.000 -0.156 0.000 0.839 316 D CB 0.614 41.380 40.800 -0.057 0.000 1.317 316 D HN 0.526 nan 8.370 nan 0.000 0.497 317 H N 0.997 120.093 119.070 0.043 0.000 2.785 317 H HA 0.070 4.630 4.556 0.006 0.000 0.268 317 H C 1.789 177.177 175.328 0.101 0.000 1.153 317 H CA 0.065 56.171 56.048 0.096 0.000 1.111 317 H CB 0.978 30.803 29.762 0.104 0.000 1.633 317 H HN 0.374 nan 8.280 nan 0.000 0.576 318 S N 0.036 115.833 115.700 0.161 0.000 2.382 318 S HA -0.147 4.326 4.470 0.006 0.000 0.228 318 S C 2.064 176.725 174.600 0.100 0.000 1.027 318 S CA 1.172 59.437 58.200 0.110 0.000 0.991 318 S CB -0.686 62.552 63.200 0.064 0.000 0.823 318 S HN 0.144 nan 8.310 nan 0.000 0.469 319 V N 2.115 122.093 119.914 0.108 0.000 2.343 319 V HA -0.138 3.985 4.120 0.006 0.000 0.247 319 V C 2.776 178.912 176.094 0.070 0.000 1.051 319 V CA 2.226 64.584 62.300 0.097 0.000 1.036 319 V CB -1.023 30.892 31.823 0.154 0.000 0.654 319 V HN 0.429 nan 8.190 nan 0.000 0.451 320 E N 0.133 120.387 120.200 0.091 0.000 2.047 320 E HA -0.149 4.205 4.350 0.006 0.000 0.191 320 E C 2.182 178.753 176.600 -0.049 0.000 0.987 320 E CA 1.287 57.679 56.400 -0.013 0.000 0.799 320 E CB -0.523 29.178 29.700 0.000 0.000 0.752 320 E HN 0.381 nan 8.360 nan 0.000 0.449 321 V N 1.003 120.963 119.914 0.076 0.000 2.332 321 V HA -0.292 3.832 4.120 0.006 0.000 0.248 321 V C 2.182 178.290 176.094 0.023 0.000 1.055 321 V CA 1.883 64.228 62.300 0.075 0.000 1.038 321 V CB -0.819 31.085 31.823 0.135 0.000 0.651 321 V HN 0.361 nan 8.190 nan 0.000 0.450 322 A N 0.599 123.434 122.820 0.025 0.000 1.898 322 A HA -0.177 4.147 4.320 0.006 0.000 0.216 322 A C 2.530 180.108 177.584 -0.011 0.000 1.181 322 A CA 2.000 54.044 52.037 0.012 0.000 0.620 322 A CB -0.717 18.295 19.000 0.020 0.000 0.819 322 A HN 0.682 nan 8.150 nan 0.000 0.442 323 S N 0.037 115.719 115.700 -0.030 0.000 2.447 323 S HA -0.018 4.456 4.470 0.006 0.000 0.233 323 S C 1.604 176.164 174.600 -0.067 0.000 1.006 323 S CA 1.166 59.336 58.200 -0.051 0.000 0.957 323 S CB -0.660 62.493 63.200 -0.077 0.000 0.773 323 S HN 0.447 nan 8.310 nan 0.000 0.507 324 L N 0.238 121.411 121.223 -0.083 0.000 2.622 324 L HA 0.140 4.484 4.340 0.006 0.000 0.233 324 L C 2.084 178.929 176.870 -0.042 0.000 1.156 324 L CA 0.770 55.558 54.840 -0.087 0.000 0.866 324 L CB -0.320 41.671 42.059 -0.114 0.000 0.980 324 L HN 0.334 nan 8.230 nan 0.000 0.448 325 K N -0.830 119.555 120.400 -0.026 0.000 2.353 325 K HA 0.115 4.438 4.320 0.006 0.000 0.195 325 K C 0.268 176.862 176.600 -0.010 0.000 1.031 325 K CA -0.015 56.266 56.287 -0.011 0.000 1.079 325 K CB 0.565 33.063 32.500 -0.003 0.000 0.857 325 K HN -0.001 nan 8.250 nan 0.000 0.535 326 K N 0.799 121.191 120.400 -0.014 0.000 2.123 326 K HA 0.207 4.531 4.320 0.006 0.000 0.259 326 K C 0.240 176.838 176.600 -0.003 0.000 0.960 326 K CA -0.221 56.062 56.287 -0.007 0.000 0.872 326 K CB 1.237 33.733 32.500 -0.007 0.000 1.079 326 K HN 0.019 nan 8.250 nan 0.000 0.440 327 N N -0.319 118.382 118.700 0.003 0.000 2.309 327 N HA -0.072 4.672 4.740 0.006 0.000 0.182 327 N C -0.188 175.337 175.510 0.024 0.000 1.018 327 N CA 0.532 53.587 53.050 0.009 0.000 0.876 327 N CB 0.356 38.846 38.487 0.005 0.000 0.972 327 N HN 0.096 nan 8.380 nan 0.000 0.434 328 V N 0.387 120.318 119.914 0.028 0.000 2.482 328 V HA 0.218 4.342 4.120 0.006 0.000 0.295 328 V C -0.691 175.443 176.094 0.065 0.000 1.026 328 V CA -0.835 61.505 62.300 0.067 0.000 0.856 328 V CB 1.661 33.506 31.823 0.036 0.000 1.001 328 V HN -0.069 nan 8.190 nan 0.000 0.424 329 S N 5.041 120.795 115.700 0.090 0.000 2.438 329 S HA 0.514 4.988 4.470 0.006 0.000 0.316 329 S C 0.654 175.275 174.600 0.034 0.000 1.084 329 S CA -0.643 57.564 58.200 0.013 0.000 1.107 329 S CB 0.812 63.967 63.200 -0.075 0.000 0.981 329 S HN 0.656 nan 8.310 nan 0.000 0.466 330 L N 3.662 124.894 121.223 0.016 0.000 2.599 330 L HA 0.149 4.493 4.340 0.006 0.000 0.230 330 L C 0.010 176.800 176.870 -0.133 0.000 1.141 330 L CA 0.246 55.094 54.840 0.014 0.000 0.877 330 L CB -0.516 41.541 42.059 -0.003 0.000 1.009 330 L HN 0.567 nan 8.230 nan 0.000 0.447 331 N N 0.294 118.881 118.700 -0.188 0.000 2.430 331 N HA 0.448 5.192 4.740 0.006 0.000 0.292 331 N C -0.082 175.254 175.510 -0.289 0.000 1.051 331 N CA -0.236 52.626 53.050 -0.313 0.000 0.917 331 N CB 1.433 39.776 38.487 -0.240 0.000 1.164 331 N HN 0.010 nan 8.380 nan 0.000 0.484 332 A N 1.303 123.916 122.820 -0.346 0.000 2.407 332 A HA 0.483 4.807 4.320 0.006 0.000 0.248 332 A C -0.459 177.011 177.584 -0.190 0.000 1.082 332 A CA -0.276 51.573 52.037 -0.313 0.000 0.785 332 A CB 0.343 18.919 19.000 -0.706 0.000 1.020 332 A HN 0.470 nan 8.150 nan 0.000 0.489 333 V N 3.184 123.021 119.914 -0.129 0.000 2.447 333 V HA 0.235 4.358 4.120 0.006 0.000 0.292 333 V C -0.395 175.668 176.094 -0.052 0.000 1.021 333 V CA -0.540 61.675 62.300 -0.141 0.000 0.850 333 V CB 1.541 33.189 31.823 -0.291 0.000 1.005 333 V HN 0.621 nan 8.190 nan 0.000 0.426 334 V N 6.671 126.589 119.914 0.007 0.000 2.372 334 V HA 0.200 4.324 4.120 0.006 0.000 0.261 334 V C 1.237 177.383 176.094 0.087 0.000 1.055 334 V CA 0.042 62.373 62.300 0.050 0.000 0.930 334 V CB 0.993 32.844 31.823 0.047 0.000 1.031 334 V HN 0.781 nan 8.190 nan 0.000 0.479 335 L N 3.743 124.994 121.223 0.047 0.000 2.291 335 L HA 0.027 4.371 4.340 0.006 0.000 0.214 335 L C 1.340 178.241 176.870 0.052 0.000 1.120 335 L CA 0.878 55.793 54.840 0.124 0.000 0.799 335 L CB -0.345 41.722 42.059 0.014 0.000 0.925 335 L HN 0.835 nan 8.230 nan 0.000 0.446 336 T N -2.972 111.561 114.554 -0.036 0.000 2.930 336 T HA 0.528 4.882 4.350 0.006 0.000 0.290 336 T C -0.649 174.004 174.700 -0.077 0.000 1.052 336 T CA -0.792 61.240 62.100 -0.113 0.000 1.017 336 T CB 2.828 71.619 68.868 -0.128 0.000 1.137 336 T HN 0.126 nan 8.240 nan 0.000 0.511 337 E N 0.884 121.031 120.200 -0.088 0.000 2.272 337 E HA 0.576 4.929 4.350 0.006 0.000 0.269 337 E C -1.502 175.087 176.600 -0.019 0.000 0.877 337 E CA -0.990 55.383 56.400 -0.045 0.000 0.755 337 E CB 2.263 31.931 29.700 -0.054 0.000 1.192 337 E HN 0.540 nan 8.360 nan 0.000 0.422 338 V N 3.035 122.958 119.914 0.014 0.000 2.743 338 V HA 0.114 4.238 4.120 0.006 0.000 0.301 338 V C 0.422 176.561 176.094 0.075 0.000 1.057 338 V CA -0.662 61.673 62.300 0.059 0.000 1.006 338 V CB 1.530 33.397 31.823 0.073 0.000 1.024 338 V HN 0.826 nan 8.190 nan 0.000 0.473 339 D N 2.796 123.270 120.400 0.124 0.000 2.488 339 D HA -0.045 4.598 4.640 0.006 0.000 0.238 339 D C 1.345 177.661 176.300 0.026 0.000 1.138 339 D CA 0.064 54.109 54.000 0.075 0.000 0.873 339 D CB 0.968 41.825 40.800 0.094 0.000 1.183 339 D HN 0.748 nan 8.370 nan 0.000 0.458 340 K N 3.804 124.196 120.400 -0.014 0.000 2.144 340 K HA -0.271 4.052 4.320 0.006 0.000 0.209 340 K C 1.611 178.169 176.600 -0.069 0.000 1.047 340 K CA 1.857 58.126 56.287 -0.030 0.000 0.927 340 K CB -0.346 32.134 32.500 -0.033 0.000 0.716 340 K HN 0.450 nan 8.250 nan 0.000 0.454 341 K N -0.121 120.183 120.400 -0.159 0.000 2.515 341 K HA -0.108 4.215 4.320 0.006 0.000 0.196 341 K C 0.903 177.314 176.600 -0.315 0.000 1.038 341 K CA 1.225 57.358 56.287 -0.257 0.000 0.967 341 K CB -0.086 32.204 32.500 -0.350 0.000 0.780 341 K HN 0.382 nan 8.250 nan 0.000 0.483 342 H N -0.311 118.757 119.070 -0.003 0.000 2.705 342 H HA 0.302 4.862 4.556 0.006 0.000 0.269 342 H C 1.843 177.169 175.328 -0.004 0.000 0.998 342 H CA 0.400 56.446 56.048 -0.003 0.000 1.193 342 H CB 0.629 30.393 29.762 0.004 0.000 1.485 342 H HN 0.336 nan 8.280 nan 0.000 0.521 343 A N 1.284 124.150 122.820 0.078 0.000 1.997 343 A HA -0.156 4.167 4.320 0.006 0.000 0.221 343 A C 2.401 180.006 177.584 0.035 0.000 1.172 343 A CA 1.858 53.922 52.037 0.045 0.000 0.645 343 A CB -0.433 18.577 19.000 0.016 0.000 0.813 343 A HN 0.380 nan 8.150 nan 0.000 0.454 344 A N -1.686 121.153 122.820 0.031 0.000 2.238 344 A HA 0.456 4.780 4.320 0.006 0.000 0.210 344 A C 0.765 178.367 177.584 0.030 0.000 1.179 344 A CA -0.090 51.960 52.037 0.021 0.000 0.827 344 A CB -0.269 18.735 19.000 0.008 0.000 0.856 344 A HN 0.526 nan 8.150 nan 0.000 0.488 345 L N 2.499 123.754 121.223 0.055 0.000 2.410 345 L HA 0.312 4.656 4.340 0.006 0.000 0.273 345 L C -2.004 174.886 176.870 0.033 0.000 1.144 345 L CA -1.775 53.094 54.840 0.049 0.000 0.863 345 L CB 0.262 42.371 42.059 0.083 0.000 1.140 345 L HN 0.084 nan 8.230 nan 0.000 0.463 346 P HA 0.135 nan 4.420 nan 0.000 0.272 346 P C -1.007 176.314 177.300 0.034 0.000 1.230 346 P CA -0.394 62.720 63.100 0.024 0.000 0.788 346 P CB 0.791 32.504 31.700 0.021 0.000 0.949 347 S N 0.188 115.906 115.700 0.030 0.000 2.578 347 S HA 0.468 4.941 4.470 0.006 0.000 0.283 347 S C -0.011 174.615 174.600 0.044 0.000 1.195 347 S CA -0.313 57.908 58.200 0.034 0.000 1.050 347 S CB 0.713 63.919 63.200 0.011 0.000 1.012 347 S HN 0.433 nan 8.310 nan 0.000 0.511 348 T N 2.224 116.809 114.554 0.052 0.000 2.812 348 T HA 0.439 4.792 4.350 0.006 0.000 0.282 348 T C 0.318 175.004 174.700 -0.023 0.000 0.990 348 T CA -0.710 61.408 62.100 0.031 0.000 0.960 348 T CB 1.305 70.214 68.868 0.068 0.000 0.948 348 T HN 0.689 nan 8.240 nan 0.000 0.438 349 S N 2.835 118.521 115.700 -0.023 0.000 2.589 349 S HA 0.183 4.657 4.470 0.006 0.000 0.265 349 S C 1.314 175.876 174.600 -0.063 0.000 1.342 349 S CA -0.585 57.597 58.200 -0.030 0.000 1.005 349 S CB 0.267 63.455 63.200 -0.021 0.000 0.909 349 S HN 0.402 nan 8.310 nan 0.000 0.555 350 L N 1.216 122.389 121.223 -0.082 0.000 2.141 350 L HA -0.007 4.337 4.340 0.006 0.000 0.209 350 L C 2.868 179.655 176.870 -0.138 0.000 1.094 350 L CA 1.677 56.419 54.840 -0.162 0.000 0.763 350 L CB -1.379 40.435 42.059 -0.408 0.000 0.908 350 L HN 0.891 nan 8.230 nan 0.000 0.437 351 Q N -0.058 119.707 119.800 -0.058 0.000 2.061 351 Q HA -0.213 4.130 4.340 0.006 0.000 0.204 351 Q C 1.776 177.885 176.000 0.181 0.000 0.984 351 Q CA 2.011 57.873 55.803 0.097 0.000 0.846 351 Q CB -0.149 28.636 28.738 0.078 0.000 0.902 351 Q HN 0.451 nan 8.270 nan 0.000 0.421 352 D N -0.724 119.762 120.400 0.142 0.000 2.149 352 D HA -0.101 4.542 4.640 0.006 0.000 0.201 352 D C 1.704 177.995 176.300 -0.016 0.000 0.972 352 D CA 0.531 54.636 54.000 0.176 0.000 0.835 352 D CB -0.098 40.747 40.800 0.076 0.000 0.966 352 D HN 0.205 nan 8.370 nan 0.000 0.476 353 L N -0.492 120.626 121.223 -0.174 0.000 2.083 353 L HA -0.097 4.247 4.340 0.006 0.000 0.209 353 L C 1.693 178.300 176.870 -0.439 0.000 1.083 353 L CA 1.527 56.078 54.840 -0.481 0.000 0.752 353 L CB -0.404 41.210 42.059 -0.742 0.000 0.899 353 L HN -0.017 nan 8.230 nan 0.000 0.433 354 F N -3.276 116.515 119.950 -0.264 0.000 2.720 354 F HA 0.135 4.666 4.527 0.006 0.000 0.301 354 F C 2.140 177.706 175.800 -0.392 0.000 1.103 354 F CA 0.140 57.984 58.000 -0.260 0.000 1.291 354 F CB 0.008 38.840 39.000 -0.280 0.000 1.086 354 F HN 0.129 nan 8.300 nan 0.000 0.592 355 H N -2.372 116.671 119.070 -0.045 0.000 2.885 355 H HA 0.257 4.817 4.556 0.006 0.000 0.260 355 H C 0.910 175.954 175.328 -0.474 0.000 0.985 355 H CA 0.694 56.580 56.048 -0.271 0.000 1.210 355 H CB 0.506 30.016 29.762 -0.420 0.000 1.466 355 H HN 0.278 nan 8.280 nan 0.000 0.493 356 H N -0.888 118.234 119.070 0.085 0.000 3.360 356 H HA 0.331 4.891 4.556 0.006 0.000 0.262 356 H C 1.910 177.236 175.328 -0.004 0.000 1.149 356 H CA 0.566 56.637 56.048 0.039 0.000 1.181 356 H CB 0.626 30.409 29.762 0.034 0.000 1.564 356 H HN 0.198 nan 8.280 nan 0.000 0.565 357 A N 0.839 123.677 122.820 0.030 0.000 2.076 357 A HA -0.142 4.182 4.320 0.006 0.000 0.220 357 A C 1.308 178.889 177.584 -0.005 0.000 1.160 357 A CA 1.588 53.613 52.037 -0.020 0.000 0.653 357 A CB -0.080 18.851 19.000 -0.115 0.000 0.801 357 A HN 0.129 nan 8.150 nan 0.000 0.455 358 D N -1.288 119.105 120.400 -0.012 0.000 2.424 358 D HA 0.126 4.770 4.640 0.006 0.000 0.220 358 D C 1.194 177.504 176.300 0.016 0.000 1.150 358 D CA 0.952 54.944 54.000 -0.014 0.000 0.831 358 D CB 0.466 41.237 40.800 -0.047 0.000 0.981 358 D HN 0.578 nan 8.370 nan 0.000 0.500 359 S N -1.510 114.220 115.700 0.050 0.000 2.692 359 S HA 0.020 4.493 4.470 0.006 0.000 0.269 359 S C 0.365 175.002 174.600 0.063 0.000 1.080 359 S CA -0.460 57.777 58.200 0.061 0.000 1.058 359 S CB 0.909 64.162 63.200 0.089 0.000 0.982 359 S HN -0.014 nan 8.310 nan 0.000 0.534 360 D N 2.437 122.882 120.400 0.076 0.000 2.308 360 D HA 0.310 4.954 4.640 0.006 0.000 0.251 360 D C 1.022 177.352 176.300 0.049 0.000 1.127 360 D CA -0.233 53.800 54.000 0.055 0.000 0.876 360 D CB 1.305 42.139 40.800 0.056 0.000 1.176 360 D HN 0.188 nan 8.370 nan 0.000 0.446 361 K N 2.864 123.284 120.400 0.034 0.000 2.020 361 K HA -0.216 4.108 4.320 0.006 0.000 0.212 361 K C 1.207 177.832 176.600 0.041 0.000 1.050 361 K CA 1.301 57.607 56.287 0.031 0.000 0.929 361 K CB 0.116 32.628 32.500 0.020 0.000 0.714 361 K HN 0.480 nan 8.250 nan 0.000 0.443 362 E N 0.894 121.119 120.200 0.043 0.000 2.051 362 E HA -0.191 4.163 4.350 0.006 0.000 0.192 362 E C 2.188 178.845 176.600 0.094 0.000 0.991 362 E CA 1.187 57.618 56.400 0.052 0.000 0.799 362 E CB -0.290 29.437 29.700 0.044 0.000 0.748 362 E HN 0.418 nan 8.360 nan 0.000 0.449 363 L N 0.680 121.984 121.223 0.134 0.000 2.201 363 L HA -0.160 4.184 4.340 0.006 0.000 0.212 363 L C 2.517 179.536 176.870 0.248 0.000 1.105 363 L CA 0.895 55.886 54.840 0.250 0.000 0.775 363 L CB -0.347 41.819 42.059 0.178 0.000 0.913 363 L HN 0.091 nan 8.230 nan 0.000 0.440 364 Q N -0.077 119.802 119.800 0.132 0.000 2.230 364 Q HA -0.071 4.273 4.340 0.006 0.000 0.202 364 Q C 2.149 178.195 176.000 0.077 0.000 0.963 364 Q CA 1.238 57.099 55.803 0.095 0.000 0.866 364 Q CB -0.102 28.667 28.738 0.051 0.000 0.931 364 Q HN 0.532 nan 8.270 nan 0.000 0.452 365 A N 0.176 123.030 122.820 0.057 0.000 2.238 365 A HA 0.008 4.331 4.320 0.006 0.000 0.208 365 A C 0.558 178.132 177.584 -0.017 0.000 1.177 365 A CA 0.085 52.133 52.037 0.017 0.000 0.804 365 A CB 0.154 19.157 19.000 0.006 0.000 0.823 365 A HN 0.215 nan 8.150 nan 0.000 0.482 366 Q N -0.265 119.528 119.800 -0.011 0.000 2.342 366 Q HA 0.387 4.730 4.340 0.006 0.000 0.267 366 Q C -0.427 175.466 176.000 -0.177 0.000 1.038 366 Q CA -0.087 55.583 55.803 -0.221 0.000 0.832 366 Q CB 1.390 29.825 28.738 -0.505 0.000 1.323 366 Q HN 0.486 nan 8.270 nan 0.000 0.448 367 D N -0.394 119.860 120.400 -0.244 0.000 2.479 367 D HA 0.085 4.729 4.640 0.006 0.000 0.221 367 D C -0.425 175.849 176.300 -0.044 0.000 1.104 367 D CA 0.089 54.074 54.000 -0.025 0.000 0.849 367 D CB 0.748 41.543 40.800 -0.009 0.000 1.072 367 D HN 0.244 nan 8.370 nan 0.000 0.502 368 T N 0.393 114.740 114.554 -0.344 0.000 2.786 368 T HA 0.542 4.896 4.350 0.006 0.000 0.283 368 T C -1.145 173.274 174.700 -0.468 0.000 0.992 368 T CA -0.487 61.485 62.100 -0.214 0.000 0.954 368 T CB 0.824 69.611 68.868 -0.135 0.000 0.934 368 T HN -0.053 nan 8.240 nan 0.000 0.440 369 F N 1.103 121.037 119.950 -0.026 0.000 2.611 369 F HA 0.687 5.218 4.527 0.006 0.000 0.324 369 F C 0.367 176.114 175.800 -0.088 0.000 1.061 369 F CA -1.417 56.550 58.000 -0.054 0.000 0.954 369 F CB 1.719 40.675 39.000 -0.073 0.000 1.301 369 F HN 0.249 nan 8.300 nan 0.000 0.482 370 R N 0.463 121.039 120.500 0.127 0.000 2.494 370 R HA 0.722 5.066 4.340 0.006 0.000 0.305 370 R C -1.181 175.148 176.300 0.048 0.000 0.959 370 R CA -0.168 55.956 56.100 0.039 0.000 0.864 370 R CB 1.932 32.236 30.300 0.008 0.000 1.159 370 R HN 0.857 nan 8.270 nan 0.000 0.446 371 T N 1.863 116.433 114.554 0.026 0.000 2.787 371 T HA 0.423 4.777 4.350 0.006 0.000 0.297 371 T C -1.734 172.945 174.700 -0.036 0.000 1.221 371 T CA -0.576 61.541 62.100 0.029 0.000 1.006 371 T CB 1.826 70.738 68.868 0.073 0.000 1.328 371 T HN 0.543 nan 8.240 nan 0.000 0.509 372 Q N 0.755 120.543 119.800 -0.020 0.000 2.397 372 Q HA 0.835 5.179 4.340 0.006 0.000 0.275 372 Q C -1.284 174.726 176.000 0.017 0.000 1.090 372 Q CA -0.552 55.170 55.803 -0.136 0.000 0.809 372 Q CB 2.064 30.765 28.738 -0.061 0.000 1.362 372 Q HN 0.648 nan 8.270 nan 0.000 0.431 373 F N -1.617 118.400 119.950 0.113 0.000 2.900 373 F HA 0.660 5.191 4.527 0.006 0.000 0.321 373 F C -1.877 174.049 175.800 0.210 0.000 1.160 373 F CA -1.705 56.357 58.000 0.104 0.000 0.890 373 F CB 0.595 39.556 39.000 -0.064 0.000 1.334 373 F HN 0.484 nan 8.300 nan 0.000 0.459 374 Y N -0.434 120.124 120.300 0.430 0.000 2.468 374 Y HA 0.838 5.391 4.550 0.006 0.000 0.342 374 Y C -1.249 174.759 175.900 0.180 0.000 1.021 374 Y CA -2.000 56.183 58.100 0.139 0.000 1.079 374 Y CB 1.324 39.674 38.460 -0.182 0.000 1.226 374 Y HN 0.542 nan 8.280 nan 0.000 0.460 375 V N 2.913 122.943 119.914 0.194 0.000 2.432 375 V HA 0.120 4.244 4.120 0.006 0.000 0.271 375 V C 0.959 177.145 176.094 0.153 0.000 1.046 375 V CA 0.384 62.738 62.300 0.090 0.000 0.945 375 V CB 0.829 32.658 31.823 0.011 0.000 0.992 375 V HN 1.120 nan 8.190 nan 0.000 0.471 376 T N 1.465 116.081 114.554 0.102 0.000 3.009 376 T HA 0.162 4.516 4.350 0.006 0.000 0.258 376 T C 0.521 175.296 174.700 0.124 0.000 1.063 376 T CA 0.359 62.544 62.100 0.141 0.000 1.139 376 T CB 0.304 69.227 68.868 0.091 0.000 0.890 376 T HN 0.545 nan 8.240 nan 0.000 0.471 377 K N -0.207 120.266 120.400 0.123 0.000 2.587 377 K HA 0.596 4.919 4.320 0.006 0.000 0.276 377 K C -2.225 174.493 176.600 0.197 0.000 0.956 377 K CA -0.972 55.401 56.287 0.142 0.000 0.857 377 K CB 1.911 34.466 32.500 0.092 0.000 1.431 377 K HN 0.209 nan 8.250 nan 0.000 0.420 378 I N 2.350 123.059 120.570 0.232 0.000 2.498 378 I HA 0.341 4.515 4.170 0.006 0.000 0.290 378 I C -0.807 175.409 176.117 0.166 0.000 1.032 378 I CA -0.678 60.764 61.300 0.235 0.000 1.073 378 I CB 2.166 40.407 38.000 0.401 0.000 1.251 378 I HN 0.535 nan 8.210 nan 0.000 0.426 379 E N 7.062 127.278 120.200 0.027 0.000 2.238 379 E HA 0.435 4.788 4.350 0.006 0.000 0.267 379 E C -2.562 174.032 176.600 -0.011 0.000 0.887 379 E CA -1.917 54.514 56.400 0.052 0.000 0.769 379 E CB 2.463 32.171 29.700 0.014 0.000 1.187 379 E HN 0.280 nan 8.360 nan 0.000 0.416 380 P HA 0.061 nan 4.420 nan 0.000 0.277 380 P C 0.180 177.641 177.300 0.269 0.000 1.240 380 P CA -0.149 63.051 63.100 0.167 0.000 0.798 380 P CB 1.308 33.104 31.700 0.160 0.000 0.979 381 S N 0.334 116.138 115.700 0.172 0.000 2.368 381 S HA -0.177 4.297 4.470 0.006 0.000 0.226 381 S C 0.898 175.571 174.600 0.122 0.000 1.044 381 S CA 1.429 59.722 58.200 0.155 0.000 1.062 381 S CB -0.900 62.354 63.200 0.089 0.000 0.931 381 S HN 0.654 nan 8.310 nan 0.000 0.440 382 D N 1.491 121.932 120.400 0.068 0.000 2.363 382 D HA 0.087 4.730 4.640 0.006 0.000 0.263 382 D C 0.944 177.156 176.300 -0.146 0.000 1.258 382 D CA 0.003 53.987 54.000 -0.027 0.000 0.907 382 D CB 0.898 41.698 40.800 -0.001 0.000 1.107 382 D HN -0.051 nan 8.370 nan 0.000 0.495 383 V N 5.055 124.720 119.914 -0.414 0.000 2.568 383 V HA -0.241 3.882 4.120 0.006 0.000 0.253 383 V C 2.319 177.996 176.094 -0.695 0.000 1.072 383 V CA 1.555 63.220 62.300 -1.057 0.000 1.084 383 V CB -0.421 30.771 31.823 -1.052 0.000 0.676 383 V HN 0.579 nan 8.190 nan 0.000 0.469 384 K N -0.214 119.945 120.400 -0.401 0.000 2.280 384 K HA -0.121 4.202 4.320 0.006 0.000 0.202 384 K C 1.755 178.165 176.600 -0.317 0.000 1.047 384 K CA 0.893 56.929 56.287 -0.418 0.000 0.942 384 K CB -0.037 32.209 32.500 -0.423 0.000 0.739 384 K HN 0.411 nan 8.250 nan 0.000 0.457 385 E N -0.772 119.380 120.200 -0.079 0.000 2.479 385 E HA -0.059 4.294 4.350 0.006 0.000 0.193 385 E C 0.967 177.686 176.600 0.199 0.000 1.049 385 E CA 0.164 56.613 56.400 0.082 0.000 0.870 385 E CB 0.120 29.891 29.700 0.119 0.000 0.944 385 E HN 0.347 nan 8.360 nan 0.000 0.492 386 W N 0.914 122.184 121.300 -0.050 0.000 2.374 386 W HA -0.064 4.600 4.660 0.006 0.000 0.288 386 W C 0.780 177.296 176.519 -0.004 0.000 1.218 386 W CA 0.410 57.764 57.345 0.014 0.000 1.245 386 W CB -0.260 29.241 29.460 0.067 0.000 1.126 386 W HN -0.267 nan 8.180 nan 0.000 0.545 387 V N 2.330 122.301 119.914 0.095 0.000 2.398 387 V HA 0.291 4.415 4.120 0.006 0.000 0.286 387 V C 0.253 176.318 176.094 -0.049 0.000 1.026 387 V CA -0.980 61.247 62.300 -0.122 0.000 0.868 387 V CB 1.456 33.092 31.823 -0.311 0.000 0.982 387 V HN -0.284 nan 8.190 nan 0.000 0.443 388 K N 2.430 122.797 120.400 -0.054 0.000 2.352 388 K HA 0.633 4.957 4.320 0.006 0.000 0.240 388 K C 0.100 176.700 176.600 0.000 0.000 1.017 388 K CA -0.583 55.698 56.287 -0.011 0.000 0.851 388 K CB 2.339 34.826 32.500 -0.022 0.000 1.261 388 K HN 0.780 nan 8.250 nan 0.000 0.451 389 G N 0.574 109.390 108.800 0.028 0.000 2.356 389 G HA2 0.328 4.291 3.960 0.006 0.000 0.298 389 G HA3 0.328 4.291 3.960 0.006 0.000 0.298 389 G C -1.422 173.539 174.900 0.103 0.000 1.145 389 G CA -0.004 45.123 45.100 0.044 0.000 0.850 389 G HN 0.397 nan 8.290 nan 0.000 0.487 390 Y N 1.827 122.103 120.300 -0.040 0.000 2.364 390 Y HA 0.417 4.970 4.550 0.006 0.000 0.340 390 Y C -0.724 175.163 175.900 -0.023 0.000 0.975 390 Y CA -1.635 56.443 58.100 -0.037 0.000 1.089 390 Y CB 2.234 40.671 38.460 -0.039 0.000 1.192 390 Y HN 0.451 nan 8.280 nan 0.000 0.454 391 D N 5.971 126.009 120.400 -0.605 0.000 2.412 391 D HA 0.190 4.833 4.640 0.006 0.000 0.224 391 D C 0.676 176.480 176.300 -0.827 0.000 1.093 391 D CA -0.192 53.503 54.000 -0.509 0.000 0.850 391 D CB 0.928 41.556 40.800 -0.285 0.000 1.046 391 D HN 0.700 nan 8.370 nan 0.000 0.507 392 R N 3.017 123.171 120.500 -0.577 0.000 2.127 392 R HA -0.138 4.206 4.340 0.006 0.000 0.238 392 R C 1.476 177.647 176.300 -0.215 0.000 1.134 392 R CA 1.061 56.943 56.100 -0.363 0.000 0.975 392 R CB 0.049 30.291 30.300 -0.097 0.000 0.865 392 R HN 0.499 nan 8.270 nan 0.000 0.447 393 K N -0.805 119.485 120.400 -0.183 0.000 2.098 393 K HA -0.021 4.303 4.320 0.006 0.000 0.203 393 K C 1.915 178.456 176.600 -0.097 0.000 1.051 393 K CA 1.310 57.534 56.287 -0.104 0.000 0.957 393 K CB -0.065 32.388 32.500 -0.078 0.000 0.738 393 K HN -0.012 nan 8.250 nan 0.000 0.447 394 T N 0.181 114.655 114.554 -0.133 0.000 3.107 394 T HA 0.025 4.379 4.350 0.006 0.000 0.249 394 T C -0.183 174.471 174.700 -0.077 0.000 1.096 394 T CA 0.062 62.109 62.100 -0.089 0.000 1.012 394 T CB -0.022 68.799 68.868 -0.079 0.000 0.977 394 T HN 0.048 nan 8.240 nan 0.000 0.527 395 K N 1.241 121.558 120.400 -0.138 0.000 3.071 395 K HA -0.130 4.193 4.320 0.006 0.000 0.265 395 K C -0.448 176.212 176.600 0.101 0.000 1.060 395 K CA 0.845 57.137 56.287 0.009 0.000 0.767 395 K CB -1.916 30.647 32.500 0.104 0.000 1.241 395 K HN 0.531 nan 8.250 nan 0.000 0.486 396 K N 0.378 120.756 120.400 -0.037 0.000 2.328 396 K HA 0.496 4.819 4.320 0.006 0.000 0.246 396 K C 0.187 176.841 176.600 0.090 0.000 0.955 396 K CA -0.600 55.715 56.287 0.047 0.000 0.817 396 K CB 1.995 34.491 32.500 -0.007 0.000 1.208 396 K HN 0.199 nan 8.250 nan 0.000 0.432 397 S N -0.256 115.514 115.700 0.117 0.000 2.600 397 S HA 0.733 5.207 4.470 0.006 0.000 0.300 397 S C -0.642 173.979 174.600 0.036 0.000 1.087 397 S CA -0.658 57.610 58.200 0.112 0.000 0.965 397 S CB 1.627 64.872 63.200 0.076 0.000 1.089 397 S HN 0.609 nan 8.310 nan 0.000 0.496 398 S N 0.304 116.019 115.700 0.026 0.000 2.607 398 S HA 0.668 5.141 4.470 0.006 0.000 0.273 398 S C -0.340 174.269 174.600 0.015 0.000 1.148 398 S CA -0.814 57.392 58.200 0.010 0.000 0.833 398 S CB 1.049 64.248 63.200 -0.001 0.000 1.130 398 S HN 1.035 nan 8.310 nan 0.000 0.470 399 S N 0.257 115.964 115.700 0.013 0.000 2.573 399 S HA 0.057 4.531 4.470 0.006 0.000 0.297 399 S C 0.657 175.273 174.600 0.027 0.000 1.280 399 S CA -0.513 57.705 58.200 0.031 0.000 1.061 399 S CB -0.500 62.699 63.200 -0.002 0.000 0.812 399 S HN 0.663 nan 8.310 nan 0.000 0.500 400 L N 4.270 125.554 121.223 0.101 0.000 2.949 400 L HA 0.044 4.388 4.340 0.006 0.000 0.263 400 L C 0.865 177.749 176.870 0.025 0.000 1.190 400 L CA 0.414 55.310 54.840 0.094 0.000 1.022 400 L CB -0.642 41.513 42.059 0.161 0.000 1.313 400 L HN 0.636 nan 8.230 nan 0.000 0.413 407 G N 2.315 111.113 108.800 -0.003 0.000 2.362 407 G HA2 0.037 4.001 3.960 0.006 0.000 0.288 407 G HA3 0.037 4.001 3.960 0.006 0.000 0.288 407 G C -1.986 172.921 174.900 0.011 0.000 1.305 407 G CA -0.915 44.185 45.100 0.001 0.000 0.910 407 G HN 0.508 nan 8.290 nan 0.000 0.518 408 D N 0.969 121.385 120.400 0.027 0.000 2.339 408 D HA 0.382 5.025 4.640 0.006 0.000 0.241 408 D C 0.306 176.642 176.300 0.060 0.000 1.183 408 D CA -0.307 53.722 54.000 0.047 0.000 0.859 408 D CB 0.212 41.053 40.800 0.069 0.000 1.067 408 D HN 0.339 nan 8.370 nan 0.000 0.484 409 N N 3.912 122.624 118.700 0.020 0.000 2.414 409 N HA 0.152 4.895 4.740 0.006 0.000 0.268 409 N C -0.061 175.422 175.510 -0.045 0.000 1.286 409 N CA 0.391 53.426 53.050 -0.025 0.000 0.896 409 N CB 0.230 38.683 38.487 -0.057 0.000 1.093 409 N HN 0.503 nan 8.380 nan 0.000 0.480 410 I N -2.315 118.204 120.570 -0.086 0.000 3.095 410 I HA 0.571 4.744 4.170 0.006 0.000 0.310 410 I C -1.064 174.958 176.117 -0.159 0.000 1.196 410 I CA -1.170 60.075 61.300 -0.091 0.000 0.985 410 I CB 1.461 39.415 38.000 -0.077 0.000 1.250 410 I HN -0.005 nan 8.210 nan 0.000 0.446 411 F N 1.614 121.568 119.950 0.007 0.000 2.396 411 F HA 0.442 4.973 4.527 0.006 0.000 0.343 411 F C 0.571 176.296 175.800 -0.125 0.000 1.104 411 F CA 0.101 58.112 58.000 0.019 0.000 1.161 411 F CB 1.352 40.429 39.000 0.129 0.000 1.146 411 F HN 0.513 nan 8.300 nan 0.000 0.522 412 Q N 3.747 123.550 119.800 0.006 0.000 3.064 412 Q HA 0.397 4.741 4.340 0.006 0.000 0.258 412 Q C -1.770 174.152 176.000 -0.130 0.000 0.972 412 Q CA -0.251 55.347 55.803 -0.342 0.000 0.761 412 Q CB 1.284 29.711 28.738 -0.518 0.000 1.281 412 Q HN 0.485 nan 8.270 nan 0.000 0.455 413 V N 2.144 122.012 119.914 -0.077 0.000 2.513 413 V HA 0.383 4.507 4.120 0.006 0.000 0.299 413 V C -0.429 175.411 176.094 -0.424 0.000 1.035 413 V CA -0.613 61.436 62.300 -0.417 0.000 0.889 413 V CB 1.892 33.221 31.823 -0.823 0.000 0.988 413 V HN 0.550 nan 8.190 nan 0.000 0.440 414 Q N 3.713 123.239 119.800 -0.456 0.000 2.363 414 Q HA 0.505 4.849 4.340 0.006 0.000 0.265 414 Q C -1.591 174.189 176.000 -0.368 0.000 1.032 414 Q CA -0.378 55.215 55.803 -0.351 0.000 0.746 414 Q CB 1.023 29.669 28.738 -0.154 0.000 1.237 414 Q HN 0.661 nan 8.270 nan 0.000 0.475 415 F N 2.934 122.790 119.950 -0.158 0.000 2.384 415 F HA 0.323 4.853 4.527 0.006 0.000 0.338 415 F C -0.243 175.459 175.800 -0.162 0.000 1.103 415 F CA -0.944 56.968 58.000 -0.146 0.000 1.157 415 F CB 0.880 39.779 39.000 -0.167 0.000 1.167 415 F HN 0.381 nan 8.300 nan 0.000 0.529 416 L N 4.793 126.064 121.223 0.080 0.000 2.276 416 L HA 0.481 4.824 4.340 0.006 0.000 0.286 416 L C -0.045 176.761 176.870 -0.106 0.000 1.024 416 L CA -0.493 54.318 54.840 -0.049 0.000 0.826 416 L CB 1.103 43.140 42.059 -0.036 0.000 1.211 416 L HN 0.431 nan 8.230 nan 0.000 0.422 417 V N 1.222 120.994 119.914 -0.237 0.000 3.204 417 V HA 0.852 4.975 4.120 0.006 0.000 0.316 417 V C -0.469 175.446 176.094 -0.299 0.000 1.160 417 V CA -0.772 61.323 62.300 -0.341 0.000 1.044 417 V CB 2.244 33.632 31.823 -0.725 0.000 1.136 417 V HN 0.728 nan 8.190 nan 0.000 0.455 418 K N -0.171 119.953 120.400 -0.460 0.000 2.607 418 K HA 0.561 4.884 4.320 0.006 0.000 0.287 418 K C -2.276 174.067 176.600 -0.429 0.000 0.996 418 K CA -0.141 55.912 56.287 -0.390 0.000 0.876 418 K CB 2.143 34.374 32.500 -0.449 0.000 1.496 418 K HN 1.228 nan 8.250 nan 0.000 0.415 419 D N 0.174 120.520 120.400 -0.090 0.000 2.677 419 D HA 0.316 4.960 4.640 0.006 0.000 0.298 419 D C 0.412 176.810 176.300 0.164 0.000 1.250 419 D CA -0.132 53.944 54.000 0.126 0.000 0.888 419 D CB 0.623 41.474 40.800 0.086 0.000 1.397 419 D HN 0.462 nan 8.370 nan 0.000 0.461 420 A N 0.316 123.215 122.820 0.132 0.000 1.917 420 A HA -0.164 4.160 4.320 0.006 0.000 0.219 420 A C 2.023 179.607 177.584 0.000 0.000 1.182 420 A CA 3.288 55.355 52.037 0.051 0.000 0.633 420 A CB -1.293 17.684 19.000 -0.038 0.000 0.819 420 A HN 0.838 nan 8.150 nan 0.000 0.448 421 S N -0.902 114.788 115.700 -0.017 0.000 2.474 421 S HA -0.077 4.397 4.470 0.006 0.000 0.235 421 S C 1.305 175.895 174.600 -0.017 0.000 0.997 421 S CA 1.710 59.889 58.200 -0.036 0.000 0.949 421 S CB -0.752 62.427 63.200 -0.034 0.000 0.766 421 S HN 0.895 nan 8.310 nan 0.000 0.517 422 T N -2.414 112.150 114.554 0.016 0.000 3.231 422 T HA 0.316 4.670 4.350 0.006 0.000 0.292 422 T C 1.259 176.019 174.700 0.100 0.000 1.001 422 T CA -0.034 62.105 62.100 0.065 0.000 0.920 422 T CB 0.151 69.092 68.868 0.122 0.000 1.140 422 T HN 0.378 nan 8.240 nan 0.000 0.525 423 Q N 1.164 121.020 119.800 0.094 0.000 2.096 423 Q HA -0.108 4.236 4.340 0.006 0.000 0.208 423 Q C 1.672 177.736 176.000 0.106 0.000 0.993 423 Q CA 1.716 57.600 55.803 0.135 0.000 0.862 423 Q CB -0.309 28.501 28.738 0.119 0.000 0.915 423 Q HN 0.661 nan 8.270 nan 0.000 0.416 424 L N 1.197 122.459 121.223 0.065 0.000 2.375 424 L HA 0.006 4.350 4.340 0.006 0.000 0.215 424 L C 1.005 177.900 176.870 0.040 0.000 1.108 424 L CA -0.070 54.800 54.840 0.050 0.000 0.830 424 L CB -0.490 41.589 42.059 0.033 0.000 0.959 424 L HN 0.311 nan 8.230 nan 0.000 0.457 425 N N -0.335 118.391 118.700 0.043 0.000 2.288 425 N HA -0.147 4.597 4.740 0.006 0.000 0.237 425 N C 0.246 175.768 175.510 0.021 0.000 1.311 425 N CA -0.036 53.032 53.050 0.029 0.000 0.909 425 N CB 0.017 38.527 38.487 0.037 0.000 1.167 425 N HN -0.005 nan 8.380 nan 0.000 0.476 426 N N -0.515 118.183 118.700 -0.003 0.000 2.327 426 N HA 0.036 4.780 4.740 0.006 0.000 0.231 426 N C -1.029 174.436 175.510 -0.075 0.000 1.130 426 N CA -0.360 52.675 53.050 -0.024 0.000 0.845 426 N CB -0.265 38.210 38.487 -0.021 0.000 1.073 426 N HN 0.419 nan 8.380 nan 0.000 0.496 427 N N -0.398 118.236 118.700 -0.111 0.000 2.432 427 N HA 0.273 5.016 4.740 0.006 0.000 0.292 427 N C -0.956 174.316 175.510 -0.396 0.000 1.193 427 N CA -0.114 52.747 53.050 -0.316 0.000 0.878 427 N CB 1.955 40.142 38.487 -0.499 0.000 1.252 427 N HN -0.086 nan 8.380 nan 0.000 0.520 428 T N 0.302 114.496 114.554 -0.599 0.000 2.912 428 T HA 0.591 4.945 4.350 0.006 0.000 0.299 428 T C -1.646 172.591 174.700 -0.771 0.000 1.052 428 T CA -0.417 61.395 62.100 -0.479 0.000 0.996 428 T CB 0.300 69.023 68.868 -0.242 0.000 1.070 428 T HN 0.253 nan 8.240 nan 0.000 0.465 429 Y N 1.985 122.014 120.300 -0.452 0.000 2.429 429 Y HA 0.586 5.140 4.550 0.006 0.000 0.342 429 Y C 0.865 176.495 175.900 -0.450 0.000 1.004 429 Y CA -1.168 56.517 58.100 -0.692 0.000 1.075 429 Y CB 1.253 38.836 38.460 -1.462 0.000 1.214 429 Y HN 0.343 nan 8.280 nan 0.000 0.455 430 R N 1.915 122.357 120.500 -0.096 0.000 2.298 430 R HA 0.556 4.899 4.340 0.006 0.000 0.310 430 R C -1.305 175.097 176.300 0.169 0.000 1.068 430 R CA -0.539 55.581 56.100 0.032 0.000 0.957 430 R CB 0.865 31.211 30.300 0.076 0.000 1.003 430 R HN 0.395 nan 8.270 nan 0.000 0.454 431 V N 5.867 125.801 119.914 0.033 0.000 2.483 431 V HA 0.355 4.479 4.120 0.006 0.000 0.297 431 V C -0.092 175.974 176.094 -0.046 0.000 1.027 431 V CA -0.786 61.543 62.300 0.049 0.000 0.855 431 V CB 1.769 33.525 31.823 -0.111 0.000 0.995 431 V HN 0.580 nan 8.190 nan 0.000 0.424 432 L N 4.852 125.994 121.223 -0.135 0.000 2.360 432 L HA 0.623 4.967 4.340 0.006 0.000 0.271 432 L C -0.552 176.174 176.870 -0.239 0.000 1.057 432 L CA -0.723 53.907 54.840 -0.349 0.000 0.803 432 L CB 1.527 43.127 42.059 -0.766 0.000 1.207 432 L HN 0.460 nan 8.230 nan 0.000 0.445 433 L N 2.686 123.789 121.223 -0.200 0.000 2.488 433 L HA 0.403 4.746 4.340 0.006 0.000 0.250 433 L C -1.431 175.553 176.870 0.190 0.000 1.280 433 L CA -0.012 54.752 54.840 -0.127 0.000 0.929 433 L CB 0.109 41.950 42.059 -0.363 0.000 1.200 433 L HN 0.251 nan 8.230 nan 0.000 0.495 434 Y N 1.314 121.546 120.300 -0.114 0.000 2.417 434 Y HA 0.362 4.916 4.550 0.006 0.000 0.336 434 Y C 1.489 177.355 175.900 -0.056 0.000 0.961 434 Y CA -0.965 57.078 58.100 -0.094 0.000 1.215 434 Y CB 1.275 39.656 38.460 -0.131 0.000 1.120 434 Y HN 0.560 nan 8.280 nan 0.000 0.499 435 T N -1.913 112.712 114.554 0.119 0.000 3.188 435 T HA -0.057 4.297 4.350 0.006 0.000 0.250 435 T C 1.461 176.181 174.700 0.034 0.000 1.077 435 T CA -0.150 62.015 62.100 0.109 0.000 0.967 435 T CB 0.170 69.175 68.868 0.227 0.000 1.006 435 T HN 0.508 nan 8.240 nan 0.000 0.552 436 Q N 2.057 121.800 119.800 -0.094 0.000 2.181 436 Q HA -0.183 4.161 4.340 0.006 0.000 0.205 436 Q C 0.570 176.544 176.000 -0.043 0.000 0.980 436 Q CA 1.701 57.391 55.803 -0.189 0.000 0.862 436 Q CB -0.601 27.721 28.738 -0.695 0.000 0.905 436 Q HN 0.523 nan 8.270 nan 0.000 0.429 437 D N -0.305 120.090 120.400 -0.008 0.000 2.363 437 D HA 0.234 4.878 4.640 0.006 0.000 0.214 437 D C 0.776 177.108 176.300 0.054 0.000 1.093 437 D CA 0.724 54.747 54.000 0.038 0.000 0.837 437 D CB 0.868 41.691 40.800 0.039 0.000 0.948 437 D HN 0.509 nan 8.370 nan 0.000 0.507 438 G N 0.986 109.824 108.800 0.063 0.000 2.234 438 G HA2 -0.251 3.712 3.960 0.006 0.000 0.235 438 G HA3 -0.251 3.712 3.960 0.006 0.000 0.235 438 G C 0.371 175.322 174.900 0.084 0.000 0.997 438 G CA -0.369 44.778 45.100 0.078 0.000 0.623 438 G HN 0.323 nan 8.290 nan 0.000 0.514 439 L N 1.294 122.561 121.223 0.074 0.000 2.500 439 L HA 0.416 4.760 4.340 0.006 0.000 0.272 439 L C 1.753 178.669 176.870 0.077 0.000 1.149 439 L CA 1.065 55.949 54.840 0.073 0.000 0.897 439 L CB 0.194 42.288 42.059 0.060 0.000 1.178 439 L HN 1.146 nan 8.230 nan 0.000 0.473 440 G N 2.591 111.442 108.800 0.086 0.000 2.143 440 G HA2 -0.339 3.624 3.960 0.006 0.000 0.248 440 G HA3 -0.339 3.624 3.960 0.006 0.000 0.248 440 G C 1.033 176.002 174.900 0.115 0.000 0.991 440 G CA 0.439 45.591 45.100 0.088 0.000 0.689 440 G HN 0.856 nan 8.290 nan 0.000 0.522 441 A N 0.022 122.930 122.820 0.146 0.000 2.024 441 A HA -0.026 4.298 4.320 0.006 0.000 0.220 441 A C 1.878 179.600 177.584 0.230 0.000 1.164 441 A CA 1.921 54.088 52.037 0.216 0.000 0.643 441 A CB -0.210 18.898 19.000 0.180 0.000 0.806 441 A HN 0.518 nan 8.150 nan 0.000 0.451 442 N N -1.704 117.092 118.700 0.159 0.000 2.234 442 N HA 0.113 4.857 4.740 0.006 0.000 0.227 442 N C 0.711 176.264 175.510 0.072 0.000 1.151 442 N CA -0.149 52.982 53.050 0.134 0.000 0.865 442 N CB 0.021 38.565 38.487 0.095 0.000 1.066 442 N HN 0.478 nan 8.380 nan 0.000 0.515 443 F N 1.180 121.050 119.950 -0.132 0.000 2.065 443 F HA -0.144 4.387 4.527 0.006 0.000 0.298 443 F C 1.299 176.911 175.800 -0.312 0.000 1.112 443 F CA 1.692 59.514 58.000 -0.296 0.000 1.212 443 F CB -0.230 38.449 39.000 -0.535 0.000 0.975 443 F HN -0.072 nan 8.300 nan 0.000 0.476 444 F N 0.481 120.446 119.950 0.026 0.000 2.811 444 F HA 0.074 4.604 4.527 0.006 0.000 0.301 444 F C 0.883 176.691 175.800 0.013 0.000 1.151 444 F CA 0.342 58.346 58.000 0.006 0.000 1.412 444 F CB -0.473 38.587 39.000 0.100 0.000 1.113 444 F HN 0.014 nan 8.300 nan 0.000 0.579 445 N N 0.407 119.188 118.700 0.136 0.000 2.725 445 N HA -0.171 4.573 4.740 0.006 0.000 0.249 445 N C -1.207 174.413 175.510 0.185 0.000 1.103 445 N CA 0.621 53.739 53.050 0.115 0.000 0.707 445 N CB -1.505 37.016 38.487 0.056 0.000 1.043 445 N HN 0.082 nan 8.380 nan 0.000 0.553 446 V N 0.137 120.224 119.914 0.289 0.000 2.612 446 V HA 0.222 4.345 4.120 0.006 0.000 0.301 446 V C 0.434 176.776 176.094 0.414 0.000 1.059 446 V CA -1.050 61.436 62.300 0.311 0.000 0.886 446 V CB 2.415 34.447 31.823 0.349 0.000 1.007 446 V HN 0.091 nan 8.190 nan 0.000 0.426 447 K N 3.095 123.663 120.400 0.278 0.000 2.295 447 K HA 0.615 4.938 4.320 0.006 0.000 0.270 447 K C 0.541 177.255 176.600 0.189 0.000 1.011 447 K CA -0.017 56.424 56.287 0.258 0.000 0.953 447 K CB 1.024 33.612 32.500 0.147 0.000 0.956 447 K HN 0.930 nan 8.250 nan 0.000 0.477 448 A N 3.244 126.111 122.820 0.079 0.000 2.540 448 A HA 0.056 4.380 4.320 0.006 0.000 0.239 448 A C -0.242 177.255 177.584 -0.144 0.000 1.061 448 A CA 0.437 52.300 52.037 -0.290 0.000 0.758 448 A CB 0.138 18.943 19.000 -0.324 0.000 0.991 448 A HN 0.854 nan 8.150 nan 0.000 0.502 449 D N 0.306 120.598 120.400 -0.180 0.000 2.648 449 D HA 0.104 4.747 4.640 0.006 0.000 0.244 449 D C -1.013 175.228 176.300 -0.097 0.000 1.244 449 D CA -0.573 53.374 54.000 -0.088 0.000 0.772 449 D CB 0.944 41.722 40.800 -0.037 0.000 1.379 449 D HN 0.427 nan 8.370 nan 0.000 0.428 450 N N 2.297 120.969 118.700 -0.046 0.000 2.412 450 N HA 0.018 4.762 4.740 0.006 0.000 0.279 450 N C 1.066 176.540 175.510 -0.059 0.000 1.287 450 N CA 0.245 53.288 53.050 -0.013 0.000 0.948 450 N CB 0.212 38.723 38.487 0.040 0.000 1.255 450 N HN 0.432 nan 8.380 nan 0.000 0.485 451 L N 3.182 124.306 121.223 -0.165 0.000 2.465 451 L HA -0.080 4.264 4.340 0.006 0.000 0.224 451 L C 1.580 178.279 176.870 -0.285 0.000 1.145 451 L CA 0.473 55.170 54.840 -0.238 0.000 0.834 451 L CB -0.372 41.501 42.059 -0.309 0.000 0.944 451 L HN 0.576 nan 8.230 nan 0.000 0.451 452 H N 0.354 119.393 119.070 -0.052 0.000 2.470 452 H HA -0.000 4.560 4.556 0.006 0.000 0.289 452 H C 1.641 176.947 175.328 -0.037 0.000 1.033 452 H CA 0.950 56.972 56.048 -0.045 0.000 1.331 452 H CB 0.443 30.183 29.762 -0.037 0.000 1.414 452 H HN 0.411 nan 8.280 nan 0.000 0.545 453 K N 0.118 120.554 120.400 0.061 0.000 2.329 453 K HA 0.020 4.344 4.320 0.006 0.000 0.198 453 K C 0.774 177.375 176.600 0.001 0.000 1.085 453 K CA -0.151 56.154 56.287 0.030 0.000 0.961 453 K CB 0.638 33.157 32.500 0.031 0.000 0.971 453 K HN -0.094 nan 8.250 nan 0.000 0.502 454 N N 1.631 120.323 118.700 -0.014 0.000 2.482 454 N HA 0.124 4.868 4.740 0.006 0.000 0.242 454 N C 0.312 175.803 175.510 -0.031 0.000 1.100 454 N CA -0.068 52.972 53.050 -0.018 0.000 0.946 454 N CB 1.198 39.675 38.487 -0.017 0.000 1.227 454 N HN 0.171 nan 8.380 nan 0.000 0.508 455 A N 3.363 126.168 122.820 -0.024 0.000 1.972 455 A HA -0.140 4.183 4.320 0.006 0.000 0.219 455 A C 1.649 179.216 177.584 -0.029 0.000 1.169 455 A CA 1.271 53.289 52.037 -0.032 0.000 0.635 455 A CB -0.104 18.884 19.000 -0.021 0.000 0.810 455 A HN 0.669 nan 8.150 nan 0.000 0.446 456 D N 0.139 120.531 120.400 -0.015 0.000 2.097 456 D HA -0.074 4.569 4.640 0.006 0.000 0.197 456 D C 2.272 178.570 176.300 -0.003 0.000 0.984 456 D CA 1.506 55.504 54.000 -0.005 0.000 0.826 456 D CB -0.282 40.522 40.800 0.007 0.000 0.973 456 D HN 0.450 nan 8.370 nan 0.000 0.460 457 A N 1.339 124.158 122.820 -0.003 0.000 1.898 457 A HA -0.174 4.150 4.320 0.006 0.000 0.216 457 A C 2.196 179.760 177.584 -0.033 0.000 1.181 457 A CA 1.347 53.390 52.037 0.009 0.000 0.620 457 A CB -0.501 18.508 19.000 0.015 0.000 0.819 457 A HN 0.092 nan 8.150 nan 0.000 0.442 458 R N -0.314 120.140 120.500 -0.077 0.000 2.083 458 R HA -0.217 4.127 4.340 0.006 0.000 0.237 458 R C 2.185 178.402 176.300 -0.138 0.000 1.137 458 R CA 2.067 58.081 56.100 -0.143 0.000 0.951 458 R CB -0.204 30.005 30.300 -0.151 0.000 0.851 458 R HN 0.336 nan 8.270 nan 0.000 0.434 459 K N 1.118 121.467 120.400 -0.084 0.000 2.057 459 K HA -0.163 4.160 4.320 0.006 0.000 0.207 459 K C 1.919 178.491 176.600 -0.048 0.000 1.049 459 K CA 1.900 58.147 56.287 -0.066 0.000 0.931 459 K CB -0.156 32.322 32.500 -0.037 0.000 0.714 459 K HN 0.113 nan 8.250 nan 0.000 0.440 460 K N -0.109 120.279 120.400 -0.020 0.000 2.097 460 K HA -0.043 4.281 4.320 0.006 0.000 0.205 460 K C 1.979 178.588 176.600 0.015 0.000 1.050 460 K CA 1.210 57.510 56.287 0.020 0.000 0.938 460 K CB -0.049 32.484 32.500 0.055 0.000 0.718 460 K HN 0.143 nan 8.250 nan 0.000 0.442 461 L N 0.538 121.725 121.223 -0.059 0.000 2.109 461 L HA -0.137 4.207 4.340 0.006 0.000 0.207 461 L C 2.158 178.877 176.870 -0.251 0.000 1.086 461 L CA 1.231 55.974 54.840 -0.163 0.000 0.760 461 L CB -0.288 41.599 42.059 -0.287 0.000 0.910 461 L HN 0.247 nan 8.230 nan 0.000 0.437 462 E N 0.076 120.119 120.200 -0.262 0.000 2.077 462 E HA -0.224 4.130 4.350 0.006 0.000 0.193 462 E C 1.688 178.249 176.600 -0.065 0.000 0.989 462 E CA 1.304 57.570 56.400 -0.223 0.000 0.800 462 E CB -0.049 29.542 29.700 -0.182 0.000 0.746 462 E HN 0.443 nan 8.360 nan 0.000 0.452 463 D N 0.204 120.592 120.400 -0.020 0.000 2.144 463 D HA -0.081 4.562 4.640 0.006 0.000 0.199 463 D C 2.026 178.379 176.300 0.089 0.000 0.984 463 D CA 0.851 54.869 54.000 0.031 0.000 0.834 463 D CB -0.189 40.631 40.800 0.033 0.000 0.955 463 D HN -0.034 nan 8.370 nan 0.000 0.465 464 S N 0.358 116.143 115.700 0.142 0.000 2.383 464 S HA -0.082 4.391 4.470 0.006 0.000 0.227 464 S C 2.076 176.876 174.600 0.333 0.000 1.026 464 S CA 0.881 59.240 58.200 0.265 0.000 0.981 464 S CB -0.092 63.364 63.200 0.427 0.000 0.818 464 S HN 0.352 nan 8.310 nan 0.000 0.472 465 A N 1.964 124.986 122.820 0.336 0.000 1.883 465 A HA -0.187 4.137 4.320 0.006 0.000 0.217 465 A C 1.999 179.734 177.584 0.251 0.000 1.186 465 A CA 1.587 53.876 52.037 0.421 0.000 0.624 465 A CB -0.615 18.561 19.000 0.292 0.000 0.822 465 A HN 0.566 nan 8.150 nan 0.000 0.444 466 E N -0.755 119.532 120.200 0.145 0.000 2.110 466 E HA -0.180 4.173 4.350 0.006 0.000 0.193 466 E C 1.913 178.561 176.600 0.081 0.000 0.988 466 E CA 1.104 57.561 56.400 0.095 0.000 0.804 466 E CB -0.275 29.456 29.700 0.053 0.000 0.745 466 E HN 0.440 nan 8.360 nan 0.000 0.458 467 L N 0.726 121.998 121.223 0.082 0.000 2.017 467 L HA -0.178 4.166 4.340 0.006 0.000 0.208 467 L C 2.246 179.133 176.870 0.029 0.000 1.073 467 L CA 1.426 56.286 54.840 0.034 0.000 0.745 467 L CB -0.329 41.753 42.059 0.039 0.000 0.894 467 L HN 0.119 nan 8.230 nan 0.000 0.432 468 L N -1.277 120.007 121.223 0.102 0.000 2.083 468 L HA -0.195 4.148 4.340 0.006 0.000 0.209 468 L C 2.175 179.081 176.870 0.060 0.000 1.083 468 L CA 1.745 56.631 54.840 0.076 0.000 0.752 468 L CB -0.871 41.275 42.059 0.145 0.000 0.899 468 L HN 0.448 nan 8.230 nan 0.000 0.433 469 T N -3.655 110.962 114.554 0.105 0.000 3.129 469 T HA -0.009 4.345 4.350 0.006 0.000 0.251 469 T C 0.784 175.526 174.700 0.069 0.000 1.117 469 T CA -0.226 61.939 62.100 0.107 0.000 1.034 469 T CB -0.060 68.893 68.868 0.142 0.000 0.968 469 T HN 0.082 nan 8.240 nan 0.000 0.526 470 K N 1.164 121.578 120.400 0.024 0.000 2.326 470 K HA 0.238 4.562 4.320 0.006 0.000 0.275 470 K C -0.306 176.266 176.600 -0.047 0.000 1.018 470 K CA -0.882 55.408 56.287 0.005 0.000 0.962 470 K CB 0.209 32.693 32.500 -0.026 0.000 0.953 470 K HN 0.195 nan 8.250 nan 0.000 0.475 471 F N 4.998 124.875 119.950 -0.122 0.000 2.629 471 F HA -0.062 4.469 4.527 0.006 0.000 0.377 471 F C 0.802 176.461 175.800 -0.235 0.000 1.101 471 F CA 0.922 58.811 58.000 -0.185 0.000 1.301 471 F CB -0.027 38.892 39.000 -0.134 0.000 1.062 471 F HN 0.943 nan 8.300 nan 0.000 0.583 472 N N 2.020 119.807 118.700 -1.522 0.000 2.909 472 N HA -0.234 4.510 4.740 0.006 0.000 0.242 472 N C -0.646 174.359 175.510 -0.842 0.000 0.975 472 N CA 1.077 53.356 53.050 -1.284 0.000 0.921 472 N CB -1.285 36.494 38.487 -1.181 0.000 1.112 472 N HN 0.478 nan 8.380 nan 0.000 0.581 473 S N 0.064 115.295 115.700 -0.781 0.000 2.525 473 S HA 0.611 5.084 4.470 0.006 0.000 0.278 473 S C -0.499 173.662 174.600 -0.731 0.000 1.234 473 S CA -0.207 57.681 58.200 -0.520 0.000 1.058 473 S CB 0.864 63.891 63.200 -0.289 0.000 0.983 473 S HN 0.238 nan 8.310 nan 0.000 0.495 474 Y N 0.338 120.576 120.300 -0.104 0.000 2.605 474 Y HA 0.620 5.173 4.550 0.006 0.000 0.343 474 Y C -0.254 175.566 175.900 -0.134 0.000 1.036 474 Y CA -1.048 57.020 58.100 -0.054 0.000 1.065 474 Y CB 1.274 39.720 38.460 -0.023 0.000 1.288 474 Y HN 0.273 nan 8.280 nan 0.000 0.481 475 V N 1.332 121.172 119.914 -0.123 0.000 2.604 475 V HA 0.343 4.467 4.120 0.006 0.000 0.305 475 V C -1.268 174.572 176.094 -0.423 0.000 1.043 475 V CA -0.707 61.399 62.300 -0.325 0.000 0.888 475 V CB 1.834 33.336 31.823 -0.535 0.000 0.995 475 V HN 0.721 nan 8.190 nan 0.000 0.429 476 D N 3.403 123.664 120.400 -0.231 0.000 2.440 476 D HA 0.743 5.386 4.640 0.006 0.000 0.239 476 D C -0.405 175.819 176.300 -0.127 0.000 1.084 476 D CA 0.030 53.926 54.000 -0.173 0.000 0.843 476 D CB 1.627 42.383 40.800 -0.072 0.000 1.097 476 D HN 0.840 nan 8.370 nan 0.000 0.531 477 A N 2.630 125.373 122.820 -0.128 0.000 2.566 477 A HA 0.703 5.027 4.320 0.006 0.000 0.292 477 A C -1.340 176.244 177.584 0.000 0.000 1.112 477 A CA -0.664 51.363 52.037 -0.017 0.000 0.707 477 A CB 1.545 20.574 19.000 0.048 0.000 1.302 477 A HN 0.318 nan 8.150 nan 0.000 0.409 478 V N 0.784 120.695 119.914 -0.006 0.000 2.547 478 V HA 0.667 4.790 4.120 0.006 0.000 0.299 478 V C -0.134 175.969 176.094 0.014 0.000 1.040 478 V CA -0.212 62.046 62.300 -0.070 0.000 0.913 478 V CB 1.470 33.111 31.823 -0.302 0.000 0.992 478 V HN 1.241 nan 8.190 nan 0.000 0.449 479 V N 1.638 121.592 119.914 0.067 0.000 3.040 479 V HA 0.761 4.885 4.120 0.006 0.000 0.312 479 V C -0.767 175.453 176.094 0.209 0.000 1.115 479 V CA -0.790 61.600 62.300 0.150 0.000 0.998 479 V CB 2.015 33.954 31.823 0.194 0.000 1.042 479 V HN 0.913 nan 8.190 nan 0.000 0.433 480 E N 1.941 122.259 120.200 0.196 0.000 2.199 480 E HA 0.466 4.820 4.350 0.006 0.000 0.265 480 E C -0.634 176.053 176.600 0.144 0.000 0.882 480 E CA -0.885 55.612 56.400 0.162 0.000 0.759 480 E CB 1.955 31.702 29.700 0.079 0.000 1.148 480 E HN 0.819 nan 8.360 nan 0.000 0.412 481 R N 4.269 124.843 120.500 0.124 0.000 2.298 481 R HA 0.293 4.636 4.340 0.006 0.000 0.310 481 R C -0.700 175.528 176.300 -0.120 0.000 1.068 481 R CA -0.039 55.968 56.100 -0.155 0.000 0.957 481 R CB 0.561 30.757 30.300 -0.173 0.000 1.003 481 R HN 0.507 nan 8.270 nan 0.000 0.454 482 R N 3.478 123.888 120.500 -0.150 0.000 2.533 482 R HA 0.101 4.445 4.340 0.006 0.000 0.288 482 R C -0.759 175.498 176.300 -0.073 0.000 1.039 482 R CA -0.966 55.092 56.100 -0.070 0.000 0.909 482 R CB 1.496 31.791 30.300 -0.008 0.000 1.195 482 R HN 0.836 nan 8.270 nan 0.000 0.438 483 N N 1.715 120.366 118.700 -0.082 0.000 2.699 483 N HA -0.236 4.508 4.740 0.006 0.000 0.256 483 N C 0.545 175.898 175.510 -0.262 0.000 0.993 483 N CA 1.700 54.695 53.050 -0.091 0.000 0.759 483 N CB -0.910 37.592 38.487 0.025 0.000 0.906 483 N HN 1.064 nan 8.380 nan 0.000 0.541 484 G N -2.041 106.516 108.800 -0.404 0.000 2.184 484 G HA2 -0.297 3.667 3.960 0.006 0.000 0.264 484 G HA3 -0.297 3.667 3.960 0.006 0.000 0.264 484 G C 0.082 174.393 174.900 -0.983 0.000 0.975 484 G CA 0.542 45.232 45.100 -0.683 0.000 0.642 484 G HN 0.494 nan 8.290 nan 0.000 0.536 485 F N -1.108 118.609 119.950 -0.389 0.000 2.593 485 F HA 0.725 5.255 4.527 0.006 0.000 0.320 485 F C 0.035 175.530 175.800 -0.508 0.000 1.060 485 F CA -1.462 56.312 58.000 -0.376 0.000 0.940 485 F CB 1.439 40.299 39.000 -0.234 0.000 1.268 485 F HN -0.032 nan 8.300 nan 0.000 0.475 486 Y N 2.558 122.869 120.300 0.019 0.000 2.331 486 Y HA 0.575 5.128 4.550 0.006 0.000 0.338 486 Y C -0.430 175.448 175.900 -0.037 0.000 0.992 486 Y CA -0.775 57.298 58.100 -0.045 0.000 1.121 486 Y CB 1.120 39.511 38.460 -0.115 0.000 1.184 486 Y HN 0.194 nan 8.280 nan 0.000 0.469 487 L N 4.869 126.154 121.223 0.102 0.000 2.307 487 L HA 0.437 4.780 4.340 0.006 0.000 0.284 487 L C -0.441 176.461 176.870 0.053 0.000 1.023 487 L CA -0.987 53.862 54.840 0.015 0.000 0.810 487 L CB 1.209 43.261 42.059 -0.011 0.000 1.231 487 L HN 0.493 nan 8.230 nan 0.000 0.423 488 I N 3.626 124.203 120.570 0.012 0.000 2.588 488 I HA 0.153 4.327 4.170 0.006 0.000 0.283 488 I C 0.255 176.389 176.117 0.028 0.000 1.119 488 I CA 0.269 61.580 61.300 0.017 0.000 1.419 488 I CB 0.767 38.713 38.000 -0.090 0.000 1.394 488 I HN 0.721 nan 8.210 nan 0.000 0.562 489 K N 3.343 123.776 120.400 0.056 0.000 2.555 489 K HA 0.371 4.695 4.320 0.006 0.000 0.279 489 K C -0.883 175.771 176.600 0.090 0.000 0.986 489 K CA -0.729 55.601 56.287 0.072 0.000 0.880 489 K CB 1.585 34.124 32.500 0.065 0.000 1.474 489 K HN 0.328 nan 8.250 nan 0.000 0.433 490 D N 0.199 120.669 120.400 0.116 0.000 2.702 490 D HA -0.144 4.499 4.640 0.006 0.000 0.233 490 D C -1.011 175.366 176.300 0.130 0.000 1.164 490 D CA 1.558 55.644 54.000 0.143 0.000 0.638 490 D CB -1.258 39.691 40.800 0.249 0.000 1.041 490 D HN 0.661 nan 8.370 nan 0.000 0.422 491 T N -0.179 114.454 114.554 0.132 0.000 2.912 491 T HA 0.587 4.940 4.350 0.006 0.000 0.299 491 T C 0.002 174.752 174.700 0.084 0.000 1.052 491 T CA -1.024 61.154 62.100 0.130 0.000 0.996 491 T CB 2.976 71.976 68.868 0.220 0.000 1.070 491 T HN 0.299 nan 8.240 nan 0.000 0.465 492 K N 1.563 121.888 120.400 -0.125 0.000 2.551 492 K HA 0.663 4.986 4.320 0.006 0.000 0.269 492 K C -1.463 174.845 176.600 -0.487 0.000 0.949 492 K CA -1.054 55.006 56.287 -0.378 0.000 0.849 492 K CB 1.179 33.568 32.500 -0.186 0.000 1.411 492 K HN 0.217 nan 8.250 nan 0.000 0.432 493 L N 2.489 123.306 121.223 -0.677 0.000 2.461 493 L HA 0.174 4.518 4.340 0.006 0.000 0.272 493 L C 0.913 177.631 176.870 -0.254 0.000 1.197 493 L CA 0.312 54.887 54.840 -0.441 0.000 0.836 493 L CB 0.499 42.344 42.059 -0.355 0.000 1.105 493 L HN 0.822 nan 8.230 nan 0.000 0.477 494 I N -1.658 118.776 120.570 -0.227 0.000 4.147 494 I HA 0.303 4.476 4.170 0.006 0.000 0.329 494 I C -0.420 175.363 176.117 -0.557 0.000 1.424 494 I CA -0.454 60.632 61.300 -0.356 0.000 1.127 494 I CB -0.019 37.721 38.000 -0.433 0.000 1.128 494 I HN 0.297 nan 8.210 nan 0.000 0.417 495 Y N 0.000 120.236 120.300 -0.106 0.000 2.660 495 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 495 Y CA 0.000 58.058 58.100 -0.069 0.000 1.940 495 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758