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 3fv8_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGAQ GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KXVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLXQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDXTLKI LDFGLARXXX XXXXXXXXXV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AXXXXXXXXX XXXXXDEREH TIEEWKELIY DATA SEQUENCE KEVMNXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXX????? 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.590 175.510 0.134 0.000 1.280 46 N CA 0.000 53.145 53.050 0.159 0.000 0.885 46 N CB 0.000 38.559 38.487 0.120 0.000 1.341 47 Q N -0.480 119.418 119.800 0.164 0.000 2.247 47 Q HA 0.364 4.702 4.340 -0.004 0.000 0.204 47 Q C -0.568 175.342 176.000 -0.150 0.000 0.872 47 Q CA -0.121 55.669 55.803 -0.022 0.000 0.951 47 Q CB 0.348 29.016 28.738 -0.117 0.000 1.099 47 Q HN 0.144 nan 8.270 nan 0.000 0.501 48 F N 1.248 121.215 119.950 0.028 0.000 2.523 48 F HA 0.559 5.083 4.527 -0.004 0.000 0.329 48 F C -0.351 175.542 175.800 0.154 0.000 1.061 48 F CA -1.305 56.717 58.000 0.037 0.000 0.967 48 F CB 1.435 40.433 39.000 -0.004 0.000 1.218 48 F HN 0.060 nan 8.300 nan 0.000 0.480 49 Y N -1.517 118.890 120.300 0.179 0.000 2.644 49 Y HA 0.804 5.351 4.550 -0.004 0.000 0.338 49 Y C -1.265 174.729 175.900 0.157 0.000 1.119 49 Y CA -1.539 56.644 58.100 0.137 0.000 1.060 49 Y CB 1.012 39.520 38.460 0.080 0.000 1.294 49 Y HN 0.397 nan 8.280 nan 0.000 0.472 50 S N 0.908 116.665 115.700 0.095 0.000 2.621 50 S HA 0.815 5.282 4.470 -0.004 0.000 0.302 50 S C -1.398 173.257 174.600 0.092 0.000 1.093 50 S CA -0.721 57.493 58.200 0.023 0.000 1.017 50 S CB 1.803 65.064 63.200 0.101 0.000 1.077 50 S HN 0.883 nan 8.310 nan 0.000 0.517 51 V N 1.444 121.406 119.914 0.080 0.000 3.000 51 V HA 0.388 4.506 4.120 -0.004 0.000 0.300 51 V C -1.718 174.437 176.094 0.103 0.000 1.251 51 V CA -0.762 61.610 62.300 0.120 0.000 0.972 51 V CB 2.201 34.101 31.823 0.129 0.000 1.065 51 V HN 0.840 nan 8.190 nan 0.000 0.431 52 E N 3.734 123.980 120.200 0.076 0.000 2.259 52 E HA 0.494 4.841 4.350 -0.004 0.000 0.281 52 E C -0.950 175.650 176.600 -0.001 0.000 1.037 52 E CA -0.045 56.390 56.400 0.058 0.000 0.854 52 E CB 1.737 31.468 29.700 0.050 0.000 1.051 52 E HN 0.447 nan 8.360 nan 0.000 0.409 53 V N 2.632 122.539 119.914 -0.011 0.000 2.569 53 V HA 0.460 4.577 4.120 -0.004 0.000 0.301 53 V C 0.897 176.967 176.094 -0.041 0.000 1.044 53 V CA 0.004 62.228 62.300 -0.127 0.000 0.874 53 V CB 1.260 32.798 31.823 -0.475 0.000 1.002 53 V HN 0.948 nan 8.190 nan 0.000 0.424 54 G N 4.780 113.555 108.800 -0.042 0.000 2.651 54 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.315 54 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.315 54 G C 0.472 175.382 174.900 0.017 0.000 1.258 54 G CA 0.898 45.995 45.100 -0.006 0.000 1.002 54 G HN 0.651 nan 8.290 nan 0.000 0.551 55 D N 1.032 121.450 120.400 0.031 0.000 2.339 55 D HA 0.279 4.916 4.640 -0.004 0.000 0.217 55 D C 1.622 177.952 176.300 0.050 0.000 1.050 55 D CA 1.151 55.170 54.000 0.033 0.000 0.856 55 D CB 0.273 41.087 40.800 0.024 0.000 0.922 55 D HN 0.639 nan 8.370 nan 0.000 0.518 56 S N -1.296 114.452 115.700 0.080 0.000 2.801 56 S HA 0.649 5.117 4.470 -0.004 0.000 0.312 56 S C -0.035 174.665 174.600 0.167 0.000 1.112 56 S CA -0.555 57.714 58.200 0.115 0.000 0.943 56 S CB 2.240 65.521 63.200 0.135 0.000 1.269 56 S HN -0.162 nan 8.310 nan 0.000 0.558 57 T N 1.254 115.935 114.554 0.211 0.000 2.840 57 T HA 0.493 4.840 4.350 -0.004 0.000 0.287 57 T C -1.366 173.567 174.700 0.387 0.000 0.991 57 T CA -0.234 62.010 62.100 0.240 0.000 0.964 57 T CB 0.205 69.158 68.868 0.142 0.000 0.954 57 T HN 0.474 nan 8.240 nan 0.000 0.438 58 F N 2.089 122.103 119.950 0.106 0.000 2.410 58 F HA 0.400 4.924 4.527 -0.004 0.000 0.349 58 F C 0.926 176.753 175.800 0.045 0.000 1.117 58 F CA -0.682 57.424 58.000 0.177 0.000 1.104 58 F CB 1.381 40.466 39.000 0.142 0.000 1.122 58 F HN 0.339 nan 8.300 nan 0.000 0.483 59 T N 4.409 119.046 114.554 0.139 0.000 2.809 59 T HA 0.524 4.872 4.350 -0.004 0.000 0.296 59 T C -0.535 174.096 174.700 -0.114 0.000 1.015 59 T CA -0.592 61.511 62.100 0.006 0.000 0.954 59 T CB 0.924 69.832 68.868 0.067 0.000 0.950 59 T HN 0.438 nan 8.240 nan 0.000 0.450 60 V N 1.659 121.509 119.914 -0.106 0.000 3.160 60 V HA 0.699 4.817 4.120 -0.004 0.000 0.310 60 V C -0.278 175.664 176.094 -0.253 0.000 1.181 60 V CA -1.556 60.689 62.300 -0.092 0.000 1.047 60 V CB 1.275 33.084 31.823 -0.024 0.000 1.068 60 V HN 0.737 nan 8.190 nan 0.000 0.441 61 L N 1.452 122.260 121.223 -0.691 0.000 2.499 61 L HA 0.231 4.569 4.340 -0.004 0.000 0.281 61 L C 1.668 178.382 176.870 -0.260 0.000 1.234 61 L CA 0.078 54.435 54.840 -0.804 0.000 0.839 61 L CB 0.206 41.699 42.059 -0.944 0.000 1.104 61 L HN 0.804 nan 8.230 nan 0.000 0.500 62 K N 1.661 121.947 120.400 -0.190 0.000 2.439 62 K HA -0.098 4.219 4.320 -0.004 0.000 0.197 62 K C 1.877 178.420 176.600 -0.095 0.000 1.041 62 K CA 0.674 56.971 56.287 0.018 0.000 0.970 62 K CB -0.010 32.459 32.500 -0.052 0.000 0.773 62 K HN 0.560 nan 8.250 nan 0.000 0.479 63 R N 0.136 120.451 120.500 -0.309 0.000 2.152 63 R HA -0.107 4.231 4.340 -0.004 0.000 0.232 63 R C 0.046 176.175 176.300 -0.285 0.000 1.117 63 R CA 0.932 56.802 56.100 -0.384 0.000 0.981 63 R CB -0.497 29.416 30.300 -0.645 0.000 0.870 63 R HN 0.022 nan 8.270 nan 0.000 0.451 64 Y N 2.302 122.607 120.300 0.008 0.000 2.350 64 Y HA 0.326 4.874 4.550 -0.004 0.000 0.340 64 Y C 0.049 176.077 175.900 0.213 0.000 1.006 64 Y CA -0.679 57.467 58.100 0.076 0.000 1.166 64 Y CB 1.145 39.646 38.460 0.068 0.000 1.168 64 Y HN 0.067 nan 8.280 nan 0.000 0.502 65 Q N 1.769 121.782 119.800 0.355 0.000 2.423 65 Q HA 0.386 4.723 4.340 -0.004 0.000 0.278 65 Q C -0.651 175.508 176.000 0.264 0.000 1.097 65 Q CA -1.271 54.716 55.803 0.306 0.000 0.809 65 Q CB 1.983 30.857 28.738 0.226 0.000 1.391 65 Q HN 0.640 nan 8.270 nan 0.000 0.428 66 N N 0.962 119.787 118.700 0.208 0.000 2.696 66 N HA -0.186 4.552 4.740 -0.004 0.000 0.256 66 N C -1.248 174.337 175.510 0.123 0.000 1.031 66 N CA 0.365 53.499 53.050 0.140 0.000 0.730 66 N CB -1.040 37.507 38.487 0.099 0.000 0.894 66 N HN 0.380 nan 8.380 nan 0.000 0.544 67 L N 0.929 122.226 121.223 0.122 0.000 2.418 67 L HA 0.075 4.413 4.340 -0.004 0.000 0.274 67 L C 1.163 178.025 176.870 -0.014 0.000 1.135 67 L CA 0.754 55.622 54.840 0.046 0.000 0.870 67 L CB 0.298 42.358 42.059 0.001 0.000 1.154 67 L HN 0.194 nan 8.230 nan 0.000 0.462 68 K N 3.849 124.237 120.400 -0.020 0.000 2.324 68 K HA 0.732 5.049 4.320 -0.004 0.000 0.253 68 K C -2.863 173.698 176.600 -0.065 0.000 0.932 68 K CA -2.060 54.203 56.287 -0.039 0.000 0.799 68 K CB 1.664 34.159 32.500 -0.009 0.000 1.154 68 K HN 0.105 nan 8.250 nan 0.000 0.425 69 P HA 0.029 nan 4.420 nan 0.000 0.269 69 P C 0.026 177.303 177.300 -0.038 0.000 1.209 69 P CA -0.321 62.729 63.100 -0.083 0.000 0.776 69 P CB 0.368 32.020 31.700 -0.081 0.000 0.876 70 I N -1.134 119.422 120.570 -0.024 0.000 4.541 70 I HA 0.576 4.744 4.170 -0.004 0.000 0.337 70 I C 0.236 176.350 176.117 -0.005 0.000 1.338 70 I CA -0.221 61.073 61.300 -0.010 0.000 1.244 70 I CB 0.803 38.802 38.000 -0.002 0.000 1.417 70 I HN 0.368 nan 8.210 nan 0.000 0.501 71 G N 1.517 110.315 108.800 -0.004 0.000 2.658 71 G HA2 0.401 4.358 3.960 -0.004 0.000 0.301 71 G HA3 0.401 4.358 3.960 -0.004 0.000 0.301 71 G C -1.200 173.705 174.900 0.008 0.000 1.481 71 G CA -0.062 45.039 45.100 0.001 0.000 0.931 71 G HN 0.238 nan 8.290 nan 0.000 0.573 72 S N 0.608 116.312 115.700 0.006 0.000 2.433 72 S HA 0.813 5.281 4.470 -0.004 0.000 0.310 72 S C 0.436 175.039 174.600 0.006 0.000 1.097 72 S CA -0.055 58.151 58.200 0.011 0.000 1.103 72 S CB 1.647 64.852 63.200 0.008 0.000 0.992 72 S HN 1.577 nan 8.310 nan 0.000 0.469 73 G N 1.079 109.883 108.800 0.007 0.000 2.420 73 G HA2 0.616 4.573 3.960 -0.004 0.000 0.331 73 G HA3 0.616 4.573 3.960 -0.004 0.000 0.331 73 G C 0.656 175.549 174.900 -0.012 0.000 1.168 73 G CA -0.721 44.376 45.100 -0.006 0.000 0.936 73 G HN 1.108 nan 8.290 nan 0.000 0.479 74 A N 0.759 123.565 122.820 -0.023 0.000 2.248 74 A HA 0.123 4.441 4.320 -0.004 0.000 0.210 74 A C 1.409 178.963 177.584 -0.051 0.000 1.174 74 A CA 0.958 52.978 52.037 -0.030 0.000 0.750 74 A CB 0.061 19.039 19.000 -0.038 0.000 0.780 74 A HN 0.434 nan 8.150 nan 0.000 0.478 75 Q N -0.976 118.791 119.800 -0.054 0.000 2.086 75 Q HA 0.349 4.686 4.340 -0.004 0.000 0.220 75 Q C 0.286 176.248 176.000 -0.063 0.000 0.792 75 Q CA 0.691 56.445 55.803 -0.082 0.000 1.062 75 Q CB 0.802 29.478 28.738 -0.103 0.000 1.198 75 Q HN 0.761 nan 8.270 nan 0.000 0.466 76 G N 0.587 109.365 108.800 -0.037 0.000 2.340 76 G HA2 0.058 4.016 3.960 -0.004 0.000 0.527 76 G HA3 0.058 4.016 3.960 -0.004 0.000 0.527 76 G C -1.232 173.681 174.900 0.023 0.000 1.381 76 G CA -1.084 43.997 45.100 -0.032 0.000 1.001 76 G HN 0.049 nan 8.290 nan 0.000 0.626 77 I N -0.416 120.210 120.570 0.093 0.000 2.488 77 I HA 0.629 4.797 4.170 -0.004 0.000 0.299 77 I C 0.233 176.479 176.117 0.215 0.000 0.984 77 I CA -1.233 60.165 61.300 0.163 0.000 1.250 77 I CB 1.848 40.002 38.000 0.256 0.000 1.389 77 I HN 0.317 nan 8.210 nan 0.000 0.488 78 V N 3.890 123.879 119.914 0.126 0.000 2.540 78 V HA 0.396 4.513 4.120 -0.004 0.000 0.302 78 V C -0.457 175.667 176.094 0.050 0.000 1.035 78 V CA -0.500 61.869 62.300 0.115 0.000 0.873 78 V CB 1.629 33.486 31.823 0.056 0.000 0.992 78 V HN 0.850 nan 8.190 nan 0.000 0.428 79 C N 3.162 122.496 119.300 0.056 0.000 2.529 79 C HA 0.905 5.363 4.460 -0.004 0.000 0.329 79 C C 0.695 175.698 174.990 0.021 0.000 1.194 79 C CA -0.727 58.273 59.018 -0.031 0.000 1.779 79 C CB 1.506 29.156 27.740 -0.150 0.000 2.322 79 C HN 1.008 nan 8.230 nan 0.000 0.500 80 A N 1.380 124.208 122.820 0.014 0.000 2.306 80 A HA 0.881 5.199 4.320 -0.004 0.000 0.314 80 A C -0.196 177.427 177.584 0.066 0.000 1.164 80 A CA -0.069 51.992 52.037 0.041 0.000 0.822 80 A CB 0.562 19.585 19.000 0.039 0.000 1.130 80 A HN 1.455 nan 8.150 nan 0.000 0.496 81 A N 0.754 123.631 122.820 0.095 0.000 2.566 81 A HA 0.664 4.981 4.320 -0.004 0.000 0.292 81 A C -1.482 176.232 177.584 0.217 0.000 1.112 81 A CA -0.471 51.658 52.037 0.154 0.000 0.707 81 A CB 0.855 19.946 19.000 0.151 0.000 1.302 81 A HN 1.324 nan 8.150 nan 0.000 0.409 82 Y N 0.944 121.324 120.300 0.133 0.000 2.330 82 Y HA 0.514 5.061 4.550 -0.004 0.000 0.336 82 Y C -0.472 175.537 175.900 0.182 0.000 1.036 82 Y CA -0.598 57.578 58.100 0.125 0.000 1.125 82 Y CB 1.373 39.880 38.460 0.079 0.000 1.194 82 Y HN 0.616 nan 8.280 nan 0.000 0.469 83 D N 5.255 125.326 120.400 -0.549 0.000 2.485 83 D HA 0.279 4.917 4.640 -0.004 0.000 0.221 83 D C 0.797 176.643 176.300 -0.757 0.000 1.112 83 D CA 0.352 54.121 54.000 -0.384 0.000 0.911 83 D CB 1.012 41.754 40.800 -0.095 0.000 1.019 83 D HN 0.837 nan 8.370 nan 0.000 0.516 84 A N 3.118 125.620 122.820 -0.530 0.000 1.927 84 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 84 A C 2.198 179.669 177.584 -0.189 0.000 1.185 84 A CA 1.533 53.435 52.037 -0.226 0.000 0.639 84 A CB -0.412 18.586 19.000 -0.005 0.000 0.820 84 A HN 0.474 nan 8.150 nan 0.000 0.451 85 V N -0.342 119.436 119.914 -0.226 0.000 2.307 85 V HA -0.197 3.921 4.120 -0.004 0.000 0.245 85 V C 2.391 178.406 176.094 -0.132 0.000 1.045 85 V CA 1.927 64.126 62.300 -0.168 0.000 1.024 85 V CB -0.535 31.166 31.823 -0.203 0.000 0.651 85 V HN 0.582 nan 8.190 nan 0.000 0.449 86 L N -0.119 121.012 121.223 -0.152 0.000 2.554 86 L HA 0.065 4.402 4.340 -0.004 0.000 0.226 86 L C 1.012 177.824 176.870 -0.097 0.000 1.137 86 L CA 0.605 55.388 54.840 -0.096 0.000 0.863 86 L CB -0.410 41.612 42.059 -0.061 0.000 0.985 86 L HN 0.458 nan 8.230 nan 0.000 0.451 87 D N 1.596 121.894 120.400 -0.170 0.000 2.689 87 D HA -0.227 4.411 4.640 -0.004 0.000 0.237 87 D C -0.031 176.252 176.300 -0.029 0.000 1.148 87 D CA 0.789 54.746 54.000 -0.071 0.000 0.656 87 D CB -0.358 40.478 40.800 0.060 0.000 1.050 87 D HN 0.376 nan 8.370 nan 0.000 0.426 88 R N -0.120 120.256 120.500 -0.206 0.000 2.680 88 R HA 0.405 4.742 4.340 -0.004 0.000 0.269 88 R C -0.324 175.949 176.300 -0.044 0.000 1.026 88 R CA -0.967 55.114 56.100 -0.032 0.000 0.889 88 R CB 1.028 31.323 30.300 -0.009 0.000 1.241 88 R HN -0.019 nan 8.270 nan 0.000 0.463 89 N N 0.883 119.644 118.700 0.102 0.000 2.513 89 N HA 0.422 5.160 4.740 -0.004 0.000 0.274 89 N C -0.467 175.087 175.510 0.073 0.000 1.189 89 N CA -0.156 52.968 53.050 0.122 0.000 0.975 89 N CB 1.736 40.314 38.487 0.151 0.000 1.157 89 N HN 0.356 nan 8.380 nan 0.000 0.465 90 V N -2.949 117.010 119.914 0.074 0.000 3.188 90 V HA 0.897 5.014 4.120 -0.004 0.000 0.305 90 V C -0.968 175.146 176.094 0.034 0.000 1.232 90 V CA -1.242 61.085 62.300 0.046 0.000 1.043 90 V CB 1.390 33.236 31.823 0.037 0.000 1.068 90 V HN 0.692 nan 8.190 nan 0.000 0.439 91 A N 2.285 125.116 122.820 0.019 0.000 2.330 91 A HA 0.932 5.250 4.320 -0.004 0.000 0.327 91 A C -0.640 176.954 177.584 0.016 0.000 1.155 91 A CA -0.734 51.317 52.037 0.024 0.000 0.803 91 A CB 0.854 19.869 19.000 0.025 0.000 1.208 91 A HN 0.938 nan 8.150 nan 0.000 0.477 92 I N 1.980 122.586 120.570 0.060 0.000 2.389 92 I HA 0.351 4.518 4.170 -0.004 0.000 0.288 92 I C -0.058 176.179 176.117 0.201 0.000 0.999 92 I CA -0.465 60.898 61.300 0.105 0.000 1.129 92 I CB 1.863 39.959 38.000 0.160 0.000 1.288 92 I HN 0.647 nan 8.210 nan 0.000 0.444 93 K N 6.931 127.383 120.400 0.086 0.000 2.293 93 K HA 0.312 4.630 4.320 -0.004 0.000 0.267 93 K C -0.537 175.970 176.600 -0.155 0.000 1.010 93 K CA -0.696 55.613 56.287 0.036 0.000 0.875 93 K CB 1.302 33.796 32.500 -0.009 0.000 1.106 93 K HN 0.489 nan 8.250 nan 0.000 0.450 94 K N 5.104 125.334 120.400 -0.283 0.000 2.276 94 K HA 0.131 4.448 4.320 -0.004 0.000 0.285 94 K C -0.578 175.741 176.600 -0.469 0.000 1.062 94 K CA -0.684 55.146 56.287 -0.762 0.000 0.918 94 K CB 0.503 32.275 32.500 -1.212 0.000 1.055 94 K HN 0.380 nan 8.250 nan 0.000 0.477 95 L N 4.765 125.699 121.223 -0.482 0.000 2.433 95 L HA 0.046 4.383 4.340 -0.004 0.000 0.284 95 L C 1.172 177.815 176.870 -0.378 0.000 1.120 95 L CA 0.707 55.351 54.840 -0.327 0.000 0.879 95 L CB 0.071 41.974 42.059 -0.261 0.000 1.232 95 L HN 0.785 nan 8.230 nan 0.000 0.454 96 S N 3.263 118.793 115.700 -0.283 0.000 2.434 96 S HA -0.209 4.259 4.470 -0.004 0.000 0.240 96 S C 0.750 175.144 174.600 -0.344 0.000 1.052 96 S CA 1.760 59.799 58.200 -0.268 0.000 1.198 96 S CB -0.219 62.888 63.200 -0.156 0.000 1.124 96 S HN 0.721 nan 8.310 nan 0.000 0.426 97 R N 0.608 120.893 120.500 -0.358 0.000 2.518 97 R HA 0.412 4.750 4.340 -0.004 0.000 0.296 97 R C -3.114 172.860 176.300 -0.544 0.000 1.080 97 R CA -1.748 54.001 56.100 -0.585 0.000 0.922 97 R CB 1.336 31.290 30.300 -0.576 0.000 1.184 97 R HN 0.056 nan 8.270 nan 0.000 0.445 98 P HA -0.088 nan 4.420 nan 0.000 0.217 98 P C 0.184 177.366 177.300 -0.195 0.000 1.151 98 P CA 0.860 63.797 63.100 -0.273 0.000 0.828 98 P CB 0.008 31.626 31.700 -0.137 0.000 0.788 99 F N -0.987 118.918 119.950 -0.074 0.000 2.798 99 F HA 0.441 4.966 4.527 -0.004 0.000 0.291 99 F C 1.927 177.671 175.800 -0.094 0.000 1.174 99 F CA -1.050 56.918 58.000 -0.053 0.000 1.392 99 F CB -1.477 37.529 39.000 0.009 0.000 0.966 99 F HN -0.129 nan 8.300 nan 0.000 0.509 100 Q N 2.359 122.042 119.800 -0.196 0.000 2.029 100 Q HA -0.246 4.091 4.340 -0.004 0.000 0.209 100 Q C 0.162 176.105 176.000 -0.095 0.000 0.999 100 Q CA 2.321 57.979 55.803 -0.242 0.000 0.857 100 Q CB 0.074 28.449 28.738 -0.606 0.000 0.926 100 Q HN 0.737 nan 8.270 nan 0.000 0.415 101 N N -2.916 115.743 118.700 -0.068 0.000 3.204 101 N HA 0.075 4.813 4.740 -0.004 0.000 0.285 101 N C -0.050 175.468 175.510 0.012 0.000 1.536 101 N CA -0.483 52.574 53.050 0.010 0.000 0.832 101 N CB 0.337 38.826 38.487 0.004 0.000 1.645 101 N HN 0.005 nan 8.380 nan 0.000 0.586 102 Q N -0.829 118.991 119.800 0.034 0.000 2.135 102 Q HA -0.093 4.245 4.340 -0.004 0.000 0.204 102 Q C 0.826 176.733 176.000 -0.156 0.000 0.981 102 Q CA 2.382 58.173 55.803 -0.021 0.000 0.856 102 Q CB -0.439 28.385 28.738 0.142 0.000 0.902 102 Q HN 0.743 nan 8.270 nan 0.000 0.425 103 T N -0.503 114.025 114.554 -0.044 0.000 2.904 103 T HA -0.110 4.238 4.350 -0.004 0.000 0.267 103 T C 1.204 175.838 174.700 -0.111 0.000 1.059 103 T CA 1.218 63.281 62.100 -0.062 0.000 1.137 103 T CB -0.158 68.708 68.868 -0.003 0.000 0.879 103 T HN 0.339 nan 8.240 nan 0.000 0.467 104 H N 1.207 120.175 119.070 -0.170 0.000 2.333 104 H HA 0.274 4.828 4.556 -0.004 0.000 0.302 104 H C 2.477 177.653 175.328 -0.253 0.000 1.075 104 H CA 1.321 57.262 56.048 -0.178 0.000 1.348 104 H CB -0.548 29.120 29.762 -0.156 0.000 1.393 104 H HN 0.346 nan 8.280 nan 0.000 0.509 105 A N 1.048 123.737 122.820 -0.219 0.000 1.883 105 A HA -0.270 4.048 4.320 -0.004 0.000 0.217 105 A C 2.187 179.286 177.584 -0.808 0.000 1.186 105 A CA 1.989 53.750 52.037 -0.460 0.000 0.624 105 A CB -0.600 17.980 19.000 -0.699 0.000 0.822 105 A HN 0.392 nan 8.150 nan 0.000 0.444 106 K N -0.675 119.124 120.400 -1.002 0.000 2.015 106 K HA -0.271 4.047 4.320 -0.004 0.000 0.220 106 K C 2.432 178.856 176.600 -0.294 0.000 1.055 106 K CA 2.173 58.023 56.287 -0.728 0.000 0.951 106 K CB -0.260 32.031 32.500 -0.349 0.000 0.725 106 K HN 0.487 nan 8.250 nan 0.000 0.449 107 R N 0.029 120.398 120.500 -0.218 0.000 2.073 107 R HA -0.144 4.194 4.340 -0.004 0.000 0.234 107 R C 2.202 178.448 176.300 -0.090 0.000 1.134 107 R CA 1.477 57.497 56.100 -0.134 0.000 0.952 107 R CB -0.408 29.792 30.300 -0.166 0.000 0.850 107 R HN 0.308 nan 8.270 nan 0.000 0.433 108 A N 0.400 123.164 122.820 -0.093 0.000 1.873 108 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 108 A C 2.098 179.708 177.584 0.043 0.000 1.193 108 A CA 1.712 53.734 52.037 -0.025 0.000 0.629 108 A CB -1.097 17.904 19.000 0.000 0.000 0.826 108 A HN 0.668 nan 8.150 nan 0.000 0.447 109 Y N 0.041 120.315 120.300 -0.044 0.000 2.200 109 Y HA -0.151 4.397 4.550 -0.004 0.000 0.290 109 Y C 2.558 178.469 175.900 0.017 0.000 1.137 109 Y CA 2.103 60.234 58.100 0.052 0.000 1.163 109 Y CB -0.350 38.229 38.460 0.198 0.000 0.988 109 Y HN 0.312 nan 8.280 nan 0.000 0.518 110 R N 0.449 120.943 120.500 -0.011 0.000 2.073 110 R HA -0.202 4.136 4.340 -0.004 0.000 0.234 110 R C 2.415 178.588 176.300 -0.213 0.000 1.134 110 R CA 1.888 57.915 56.100 -0.121 0.000 0.952 110 R CB -0.442 29.845 30.300 -0.021 0.000 0.850 110 R HN 0.514 nan 8.270 nan 0.000 0.433 111 E N 0.004 120.133 120.200 -0.118 0.000 2.085 111 E HA -0.235 4.112 4.350 -0.004 0.000 0.194 111 E C 1.836 178.345 176.600 -0.152 0.000 0.994 111 E CA 1.306 57.660 56.400 -0.077 0.000 0.801 111 E CB -0.039 29.659 29.700 -0.002 0.000 0.743 111 E HN 0.242 nan 8.360 nan 0.000 0.453 112 L N 0.199 121.328 121.223 -0.157 0.000 2.072 112 L HA -0.101 4.237 4.340 -0.004 0.000 0.205 112 L C 2.181 178.912 176.870 -0.231 0.000 1.079 112 L CA 1.296 56.046 54.840 -0.150 0.000 0.752 112 L CB -0.409 41.590 42.059 -0.100 0.000 0.906 112 L HN 0.037 nan 8.230 nan 0.000 0.436 113 V N -0.710 118.985 119.914 -0.364 0.000 2.407 113 V HA -0.202 3.915 4.120 -0.004 0.000 0.245 113 V C 2.521 178.411 176.094 -0.341 0.000 1.041 113 V CA 1.438 63.522 62.300 -0.361 0.000 1.040 113 V CB -0.410 31.125 31.823 -0.479 0.000 0.671 113 V HN 0.360 nan 8.190 nan 0.000 0.455 114 L N -0.846 120.071 121.223 -0.510 0.000 2.093 114 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 114 L C 2.443 178.885 176.870 -0.713 0.000 1.085 114 L CA 1.798 56.170 54.840 -0.779 0.000 0.755 114 L CB -0.404 40.803 42.059 -1.420 0.000 0.904 114 L HN 0.344 nan 8.230 nan 0.000 0.435 115 M N -0.308 118.993 119.600 -0.499 0.000 2.394 115 M HA -0.100 4.377 4.480 -0.004 0.000 0.264 115 M C 1.222 177.530 176.300 0.014 0.000 1.073 115 M CA 1.136 56.440 55.300 0.006 0.000 1.111 115 M CB 0.213 32.899 32.600 0.143 0.000 1.401 115 M HN 0.031 nan 8.290 nan 0.000 0.448 119 N N 3.358 122.172 118.700 0.190 0.000 2.483 119 N HA 0.599 5.337 4.740 -0.004 0.000 0.267 119 N C -1.242 174.267 175.510 -0.001 0.000 0.998 119 N CA -0.354 52.752 53.050 0.093 0.000 0.918 119 N CB 0.968 39.495 38.487 0.068 0.000 1.215 119 N HN 0.854 nan 8.380 nan 0.000 0.500 120 H N 1.937 120.890 119.070 -0.195 0.000 3.038 120 H HA 0.166 4.720 4.556 -0.005 0.000 0.362 120 H C 0.255 175.473 175.328 -0.183 0.000 1.167 120 H CA -0.416 55.425 56.048 -0.345 0.000 1.197 120 H CB 1.538 30.864 29.762 -0.726 0.000 1.840 120 H HN 0.591 nan 8.280 nan 0.000 0.540 121 K N 2.125 122.172 120.400 -0.588 0.000 2.286 121 K HA -0.130 4.188 4.320 -0.004 0.000 0.203 121 K C 0.093 176.600 176.600 -0.156 0.000 1.045 121 K CA 1.972 58.069 56.287 -0.316 0.000 0.935 121 K CB 0.017 32.318 32.500 -0.333 0.000 0.737 121 K HN 0.366 nan 8.250 nan 0.000 0.460 122 N N 0.275 118.974 118.700 -0.002 0.000 2.234 122 N HA 0.201 4.939 4.740 -0.004 0.000 0.227 122 N C -1.028 174.490 175.510 0.013 0.000 1.151 122 N CA -0.226 52.846 53.050 0.036 0.000 0.865 122 N CB 0.721 39.245 38.487 0.063 0.000 1.066 122 N HN 0.050 nan 8.380 nan 0.000 0.515 123 I N 1.400 121.985 120.570 0.024 0.000 2.418 123 I HA 0.278 4.445 4.170 -0.004 0.000 0.287 123 I C 0.055 176.162 176.117 -0.017 0.000 1.008 123 I CA -1.099 60.183 61.300 -0.031 0.000 1.104 123 I CB 1.336 39.347 38.000 0.019 0.000 1.264 123 I HN -0.026 nan 8.210 nan 0.000 0.438 124 I N 6.043 126.585 120.570 -0.047 0.000 2.993 124 I HA -0.106 4.061 4.170 -0.004 0.000 0.301 124 I C 0.611 176.752 176.117 0.041 0.000 1.229 124 I CA 0.914 62.207 61.300 -0.011 0.000 1.435 124 I CB 0.587 38.575 38.000 -0.021 0.000 1.328 124 I HN 0.717 nan 8.210 nan 0.000 0.584 125 S N 7.345 123.068 115.700 0.038 0.000 2.472 125 S HA 0.605 5.073 4.470 -0.004 0.000 0.303 125 S C -0.561 174.072 174.600 0.055 0.000 1.099 125 S CA -1.021 57.211 58.200 0.054 0.000 1.077 125 S CB 1.527 64.748 63.200 0.036 0.000 1.031 125 S HN 0.574 nan 8.310 nan 0.000 0.487 126 L N 2.557 123.818 121.223 0.064 0.000 2.380 126 L HA 0.398 4.736 4.340 -0.004 0.000 0.273 126 L C 0.468 177.371 176.870 0.055 0.000 1.138 126 L CA 0.071 54.944 54.840 0.056 0.000 0.832 126 L CB 0.294 42.384 42.059 0.051 0.000 1.124 126 L HN 0.918 nan 8.230 nan 0.000 0.454 127 L N 2.657 123.919 121.223 0.065 0.000 2.577 127 L HA 0.345 4.683 4.340 -0.004 0.000 0.225 127 L C 0.054 176.988 176.870 0.107 0.000 1.053 127 L CA 0.032 54.919 54.840 0.079 0.000 0.866 127 L CB 0.184 42.296 42.059 0.089 0.000 1.132 127 L HN 0.661 nan 8.230 nan 0.000 0.486 128 N N -1.187 117.589 118.700 0.126 0.000 3.043 128 N HA 0.452 5.190 4.740 -0.004 0.000 0.243 128 N C -1.721 173.889 175.510 0.166 0.000 1.347 128 N CA -0.220 52.939 53.050 0.182 0.000 0.896 128 N CB 2.329 40.998 38.487 0.302 0.000 1.501 128 N HN -0.259 nan 8.380 nan 0.000 0.504 129 V N 1.999 122.027 119.914 0.189 0.000 2.841 129 V HA 0.804 4.921 4.120 -0.004 0.000 0.310 129 V C -1.036 175.216 176.094 0.262 0.000 1.090 129 V CA -0.682 61.683 62.300 0.108 0.000 0.930 129 V CB 1.319 33.173 31.823 0.051 0.000 1.014 129 V HN 0.652 nan 8.190 nan 0.000 0.425 130 F N 0.370 120.437 119.950 0.194 0.000 2.741 130 F HA 0.884 5.409 4.527 -0.004 0.000 0.313 130 F C -0.753 175.248 175.800 0.335 0.000 1.153 130 F CA -0.805 57.336 58.000 0.234 0.000 0.931 130 F CB 1.934 41.089 39.000 0.258 0.000 1.335 130 F HN 0.488 nan 8.300 nan 0.000 0.460 131 T N 0.588 115.509 114.554 0.611 0.000 2.912 131 T HA 0.536 4.884 4.350 -0.004 0.000 0.299 131 T C -2.541 172.413 174.700 0.423 0.000 1.052 131 T CA -1.816 60.618 62.100 0.557 0.000 0.996 131 T CB 1.971 71.163 68.868 0.540 0.000 1.070 131 T HN 0.466 nan 8.240 nan 0.000 0.465 132 P HA 0.074 nan 4.420 nan 0.000 0.223 132 P C 0.040 177.151 177.300 -0.315 0.000 1.151 132 P CA 0.570 63.264 63.100 -0.676 0.000 0.787 132 P CB 0.172 31.573 31.700 -0.497 0.000 0.788 133 Q N -0.246 119.587 119.800 0.054 0.000 2.454 133 Q HA 0.112 4.450 4.340 -0.004 0.000 0.247 133 Q C 1.050 177.153 176.000 0.170 0.000 1.028 133 Q CA 0.799 56.684 55.803 0.136 0.000 0.910 133 Q CB 0.442 29.356 28.738 0.293 0.000 1.276 133 Q HN 0.040 nan 8.270 nan 0.000 0.489 134 K N -0.546 119.934 120.400 0.134 0.000 2.367 134 K HA 0.133 4.450 4.320 -0.004 0.000 0.195 134 K C 0.014 176.715 176.600 0.168 0.000 1.060 134 K CA 0.560 56.927 56.287 0.134 0.000 1.022 134 K CB 0.829 33.376 32.500 0.077 0.000 0.894 134 K HN 0.779 nan 8.250 nan 0.000 0.540 135 T N -2.664 111.967 114.554 0.129 0.000 2.864 135 T HA 0.216 4.564 4.350 -0.004 0.000 0.299 135 T C 0.478 175.011 174.700 -0.279 0.000 1.166 135 T CA -0.932 61.181 62.100 0.022 0.000 1.007 135 T CB 1.217 70.081 68.868 -0.006 0.000 1.219 135 T HN -0.129 nan 8.240 nan 0.000 0.506 136 L N 1.090 121.966 121.223 -0.578 0.000 1.990 136 L HA -0.015 4.322 4.340 -0.004 0.000 0.213 136 L C 2.527 179.210 176.870 -0.311 0.000 1.072 136 L CA 2.403 56.774 54.840 -0.781 0.000 0.755 136 L CB -1.178 40.574 42.059 -0.511 0.000 0.889 136 L HN 1.008 nan 8.230 nan 0.000 0.432 137 E N -0.869 119.224 120.200 -0.178 0.000 2.118 137 E HA -0.292 4.056 4.350 -0.004 0.000 0.195 137 E C 2.075 178.644 176.600 -0.051 0.000 0.992 137 E CA 1.592 57.933 56.400 -0.098 0.000 0.804 137 E CB -0.074 29.588 29.700 -0.065 0.000 0.741 137 E HN 0.700 nan 8.360 nan 0.000 0.458 138 E N -0.530 119.657 120.200 -0.022 0.000 2.230 138 E HA -0.073 4.275 4.350 -0.004 0.000 0.192 138 E C 0.149 176.808 176.600 0.098 0.000 0.987 138 E CA -0.336 56.083 56.400 0.031 0.000 0.841 138 E CB 0.001 29.726 29.700 0.042 0.000 0.783 138 E HN 0.094 nan 8.360 nan 0.000 0.481 139 F N 1.451 121.357 119.950 -0.074 0.000 2.623 139 F HA -0.164 4.361 4.527 -0.004 0.000 0.386 139 F C 0.938 176.880 175.800 0.237 0.000 1.068 139 F CA 0.947 58.972 58.000 0.041 0.000 1.265 139 F CB 0.697 39.622 39.000 -0.126 0.000 1.026 139 F HN -0.009 nan 8.300 nan 0.000 0.568 140 Q N 2.449 122.057 119.800 -0.320 0.000 2.452 140 Q HA 0.110 4.448 4.340 -0.004 0.000 0.190 140 Q C -0.790 174.872 176.000 -0.562 0.000 0.710 140 Q CA 0.175 55.825 55.803 -0.255 0.000 0.917 140 Q CB 0.479 29.158 28.738 -0.099 0.000 1.282 140 Q HN 0.596 nan 8.270 nan 0.000 0.447 141 D N 1.067 121.293 120.400 -0.291 0.000 2.248 141 D HA 0.478 5.116 4.640 -0.004 0.000 0.246 141 D C -0.502 175.779 176.300 -0.032 0.000 1.027 141 D CA -0.332 53.515 54.000 -0.255 0.000 0.853 141 D CB 2.888 43.591 40.800 -0.162 0.000 1.243 141 D HN -0.180 nan 8.370 nan 0.000 0.462 142 V N 1.967 121.759 119.914 -0.205 0.000 2.628 142 V HA 0.376 4.493 4.120 -0.004 0.000 0.306 142 V C -1.072 174.735 176.094 -0.479 0.000 1.045 142 V CA -0.743 61.504 62.300 -0.087 0.000 0.905 142 V CB 1.401 33.248 31.823 0.040 0.000 0.997 142 V HN 0.427 nan 8.190 nan 0.000 0.436 143 Y N 3.974 123.997 120.300 -0.461 0.000 2.350 143 Y HA 0.639 5.186 4.550 -0.004 0.000 0.338 143 Y C -0.134 175.418 175.900 -0.579 0.000 0.961 143 Y CA -0.679 57.007 58.100 -0.689 0.000 1.100 143 Y CB 1.759 39.431 38.460 -1.314 0.000 1.179 143 Y HN 0.385 nan 8.280 nan 0.000 0.454 144 L N 4.575 125.672 121.223 -0.210 0.000 2.295 144 L HA 0.647 4.984 4.340 -0.004 0.000 0.285 144 L C -0.836 175.994 176.870 -0.067 0.000 1.035 144 L CA -1.139 53.636 54.840 -0.109 0.000 0.806 144 L CB 1.402 43.425 42.059 -0.060 0.000 1.214 144 L HN 0.326 nan 8.230 nan 0.000 0.426 145 V N 4.514 124.416 119.914 -0.020 0.000 2.357 145 V HA 0.504 4.622 4.120 -0.004 0.000 0.284 145 V C 0.095 176.202 176.094 0.021 0.000 1.018 145 V CA -0.263 62.027 62.300 -0.016 0.000 0.841 145 V CB 1.567 33.386 31.823 -0.006 0.000 0.991 145 V HN 0.754 nan 8.190 nan 0.000 0.437 146 M N 3.099 122.707 119.600 0.013 0.000 2.690 146 M HA 0.515 4.993 4.480 -0.004 0.000 0.302 146 M C 0.042 176.358 176.300 0.026 0.000 1.234 146 M CA -0.727 54.589 55.300 0.027 0.000 0.853 146 M CB 2.163 34.778 32.600 0.024 0.000 1.748 146 M HN 0.767 nan 8.290 nan 0.000 0.469 147 E N 0.986 121.203 120.200 0.027 0.000 2.418 147 E HA 0.251 4.599 4.350 -0.004 0.000 0.261 147 E C -1.282 175.331 176.600 0.021 0.000 1.070 147 E CA -0.538 55.877 56.400 0.026 0.000 0.931 147 E CB 0.821 30.533 29.700 0.020 0.000 0.954 147 E HN 0.402 nan 8.360 nan 0.000 0.439 148 L N 2.876 124.114 121.223 0.026 0.000 2.289 148 L HA 0.281 4.619 4.340 -0.004 0.000 0.285 148 L C -0.504 176.376 176.870 0.017 0.000 1.049 148 L CA -0.469 54.386 54.840 0.024 0.000 0.804 148 L CB 1.247 43.328 42.059 0.037 0.000 1.195 148 L HN 0.654 nan 8.230 nan 0.000 0.428 149 M N 2.517 122.122 119.600 0.008 0.000 2.527 149 M HA 0.319 4.796 4.480 -0.004 0.000 0.283 149 M C 0.567 176.869 176.300 0.005 0.000 1.188 149 M CA -0.327 54.973 55.300 0.001 0.000 0.941 149 M CB 0.665 33.257 32.600 -0.013 0.000 1.498 149 M HN 0.494 nan 8.290 nan 0.000 0.510 150 D N -0.105 120.296 120.400 0.002 0.000 2.324 150 D HA 0.375 5.013 4.640 -0.004 0.000 0.212 150 D C 0.063 176.364 176.300 0.001 0.000 0.984 150 D CA 0.634 54.637 54.000 0.005 0.000 0.885 150 D CB 0.788 41.593 40.800 0.008 0.000 0.996 150 D HN 0.568 nan 8.370 nan 0.000 0.505 151 A N 0.505 123.321 122.820 -0.006 0.000 2.599 151 A HA 0.495 4.812 4.320 -0.004 0.000 0.290 151 A C -1.262 176.310 177.584 -0.019 0.000 1.101 151 A CA -0.827 51.205 52.037 -0.009 0.000 0.674 151 A CB 1.241 20.238 19.000 -0.005 0.000 1.277 151 A HN 0.104 nan 8.150 nan 0.000 0.419 152 N N 0.058 118.745 118.700 -0.022 0.000 2.485 152 N HA 0.636 5.374 4.740 -0.004 0.000 0.280 152 N C -0.150 175.339 175.510 -0.034 0.000 1.205 152 N CA -0.713 52.316 53.050 -0.035 0.000 0.959 152 N CB 0.289 38.754 38.487 -0.038 0.000 1.206 152 N HN 0.633 nan 8.380 nan 0.000 0.545 156 V N 1.317 121.241 119.914 0.016 0.000 2.535 156 V HA -0.073 4.045 4.120 -0.004 0.000 0.246 156 V C 2.024 178.146 176.094 0.047 0.000 1.045 156 V CA 1.473 63.788 62.300 0.025 0.000 1.058 156 V CB -0.214 31.616 31.823 0.011 0.000 0.689 156 V HN 0.303 nan 8.190 nan 0.000 0.461 157 I N 0.124 120.722 120.570 0.046 0.000 2.530 157 I HA -0.241 3.927 4.170 -0.004 0.000 0.257 157 I C 2.568 178.792 176.117 0.179 0.000 1.179 157 I CA 1.027 62.373 61.300 0.076 0.000 1.440 157 I CB -0.242 37.788 38.000 0.050 0.000 1.087 157 I HN 0.359 nan 8.210 nan 0.000 0.440 158 Q N 0.254 120.119 119.800 0.108 0.000 2.137 158 Q HA 0.050 4.387 4.340 -0.004 0.000 0.198 158 Q C 1.151 177.148 176.000 -0.005 0.000 0.960 158 Q CA 0.760 56.601 55.803 0.063 0.000 0.847 158 Q CB -0.216 28.529 28.738 0.012 0.000 0.915 158 Q HN 0.503 nan 8.270 nan 0.000 0.448 159 M N 1.830 121.447 119.600 0.028 0.000 2.245 159 M HA -0.041 4.437 4.480 -0.004 0.000 0.312 159 M C 0.734 177.055 176.300 0.035 0.000 1.070 159 M CA 0.221 55.526 55.300 0.008 0.000 1.162 159 M CB -0.062 32.557 32.600 0.032 0.000 1.448 159 M HN 0.071 nan 8.290 nan 0.000 0.446 160 E N 1.139 121.337 120.200 -0.004 0.000 2.404 160 E HA 0.215 4.563 4.350 -0.004 0.000 0.261 160 E C -0.901 175.763 176.600 0.107 0.000 1.074 160 E CA -0.850 55.569 56.400 0.031 0.000 0.917 160 E CB 0.670 30.360 29.700 -0.015 0.000 0.965 160 E HN 0.480 nan 8.360 nan 0.000 0.433 161 L N 2.762 124.058 121.223 0.122 0.000 2.513 161 L HA 0.078 4.415 4.340 -0.004 0.000 0.272 161 L C -0.616 176.254 176.870 -0.000 0.000 1.187 161 L CA 0.987 55.844 54.840 0.029 0.000 0.895 161 L CB 0.347 42.356 42.059 -0.083 0.000 1.147 161 L HN 0.615 nan 8.230 nan 0.000 0.483 162 D N 3.239 123.659 120.400 0.034 0.000 2.492 162 D HA 0.174 4.812 4.640 -0.004 0.000 0.248 162 D C 0.782 177.172 176.300 0.149 0.000 1.101 162 D CA -0.292 53.751 54.000 0.072 0.000 0.840 162 D CB 0.877 41.737 40.800 0.100 0.000 1.209 162 D HN 0.514 nan 8.370 nan 0.000 0.524 163 H N 2.991 122.195 119.070 0.222 0.000 2.270 163 H HA -0.117 4.443 4.556 0.006 0.000 0.299 163 H C 1.498 176.950 175.328 0.207 0.000 1.077 163 H CA 1.952 58.159 56.048 0.266 0.000 1.294 163 H CB 0.238 30.153 29.762 0.256 0.000 1.371 163 H HN 0.684 nan 8.280 nan 0.000 0.491 164 E N 0.760 121.162 120.200 0.336 0.000 2.274 164 E HA -0.129 4.218 4.350 -0.004 0.000 0.194 164 E C 2.350 179.178 176.600 0.381 0.000 0.996 164 E CA 0.570 57.169 56.400 0.331 0.000 0.840 164 E CB -0.033 29.825 29.700 0.263 0.000 0.772 164 E HN 0.230 nan 8.360 nan 0.000 0.491 165 R N 0.581 121.245 120.500 0.273 0.000 2.062 165 R HA -0.100 4.237 4.340 -0.004 0.000 0.231 165 R C 2.486 178.914 176.300 0.213 0.000 1.136 165 R CA 1.739 57.976 56.100 0.228 0.000 0.948 165 R CB -0.250 30.146 30.300 0.160 0.000 0.845 165 R HN 0.337 nan 8.270 nan 0.000 0.430 166 M N 0.348 120.083 119.600 0.225 0.000 2.117 166 M HA -0.166 4.312 4.480 -0.004 0.000 0.262 166 M C 2.212 178.661 176.300 0.248 0.000 1.065 166 M CA 2.300 57.732 55.300 0.220 0.000 1.114 166 M CB -0.096 32.667 32.600 0.272 0.000 1.361 166 M HN 0.264 nan 8.290 nan 0.000 0.408 167 S N -0.512 115.346 115.700 0.264 0.000 2.399 167 S HA -0.225 4.243 4.470 -0.004 0.000 0.231 167 S C 1.941 176.663 174.600 0.202 0.000 1.022 167 S CA 1.131 59.437 58.200 0.175 0.000 0.983 167 S CB -0.933 62.159 63.200 -0.181 0.000 0.803 167 S HN 0.726 nan 8.310 nan 0.000 0.480 168 Y N 1.951 122.194 120.300 -0.095 0.000 2.220 168 Y HA 0.187 4.734 4.550 -0.005 0.000 0.291 168 Y C 1.939 177.642 175.900 -0.328 0.000 1.129 168 Y CA 0.998 58.654 58.100 -0.740 0.000 1.161 168 Y CB -0.558 37.339 38.460 -0.938 0.000 0.997 168 Y HN 0.249 nan 8.280 nan 0.000 0.522 169 L N -1.043 120.044 121.223 -0.228 0.000 1.994 169 L HA -0.251 4.086 4.340 -0.004 0.000 0.208 169 L C 2.329 179.093 176.870 -0.176 0.000 1.071 169 L CA 0.926 55.610 54.840 -0.259 0.000 0.745 169 L CB -0.800 41.194 42.059 -0.107 0.000 0.892 169 L HN 0.217 nan 8.230 nan 0.000 0.431 170 L N -0.887 120.311 121.223 -0.042 0.000 2.013 170 L HA -0.297 4.041 4.340 -0.004 0.000 0.212 170 L C 2.433 179.302 176.870 -0.002 0.000 1.073 170 L CA 1.881 56.724 54.840 0.006 0.000 0.753 170 L CB -1.293 40.839 42.059 0.121 0.000 0.890 170 L HN 0.226 nan 8.230 nan 0.000 0.432 171 Y N 0.407 120.645 120.300 -0.102 0.000 2.097 171 Y HA -0.317 4.232 4.550 -0.001 0.000 0.282 171 Y C 2.693 178.511 175.900 -0.136 0.000 1.152 171 Y CA 2.002 60.057 58.100 -0.075 0.000 1.136 171 Y CB -0.379 38.026 38.460 -0.093 0.000 0.975 171 Y HN 0.285 nan 8.280 nan 0.000 0.498 172 Q N -0.452 119.142 119.800 -0.344 0.000 2.135 172 Q HA -0.229 4.109 4.340 -0.004 0.000 0.204 172 Q C 2.361 178.178 176.000 -0.304 0.000 0.981 172 Q CA 2.040 57.602 55.803 -0.402 0.000 0.856 172 Q CB -0.211 28.270 28.738 -0.428 0.000 0.902 172 Q HN 0.587 nan 8.270 nan 0.000 0.425 173 M N 0.140 119.593 119.600 -0.244 0.000 2.067 173 M HA -0.204 4.273 4.480 -0.004 0.000 0.260 173 M C 2.155 178.331 176.300 -0.207 0.000 1.069 173 M CA 1.510 56.690 55.300 -0.201 0.000 1.117 173 M CB -0.362 32.143 32.600 -0.158 0.000 1.334 173 M HN 0.228 nan 8.290 nan 0.000 0.407 174 L N -0.654 120.453 121.223 -0.193 0.000 2.079 174 L HA -0.282 4.056 4.340 -0.004 0.000 0.210 174 L C 2.614 179.347 176.870 -0.228 0.000 1.081 174 L CA 1.088 55.820 54.840 -0.179 0.000 0.752 174 L CB -0.828 41.166 42.059 -0.109 0.000 0.896 174 L HN 0.482 nan 8.230 nan 0.000 0.433 175 C N -0.118 118.995 119.300 -0.311 0.000 2.453 175 C HA -0.087 4.371 4.460 -0.004 0.000 0.277 175 C C 2.947 177.785 174.990 -0.253 0.000 1.262 175 C CA 0.836 59.708 59.018 -0.244 0.000 1.718 175 C CB -1.553 26.042 27.740 -0.242 0.000 2.031 175 C HN 0.702 nan 8.230 nan 0.000 0.480 176 G N 0.451 109.110 108.800 -0.235 0.000 2.440 176 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.218 176 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.218 176 G C 1.467 176.205 174.900 -0.271 0.000 1.154 176 G CA 0.887 45.812 45.100 -0.292 0.000 0.767 176 G HN 0.545 nan 8.290 nan 0.000 0.552 177 I N 0.331 120.741 120.570 -0.266 0.000 2.163 177 I HA -0.121 4.047 4.170 -0.004 0.000 0.240 177 I C 2.674 178.524 176.117 -0.445 0.000 1.081 177 I CA 1.441 62.535 61.300 -0.343 0.000 1.353 177 I CB -0.299 37.475 38.000 -0.378 0.000 1.054 177 I HN 0.146 nan 8.210 nan 0.000 0.407 178 K N 0.593 120.789 120.400 -0.341 0.000 2.059 178 K HA -0.343 3.974 4.320 -0.004 0.000 0.212 178 K C 2.242 178.780 176.600 -0.102 0.000 1.050 178 K CA 2.333 58.503 56.287 -0.195 0.000 0.927 178 K CB -0.347 32.097 32.500 -0.093 0.000 0.714 178 K HN 0.367 nan 8.250 nan 0.000 0.447 179 H N 0.318 119.234 119.070 -0.258 0.000 2.353 179 H HA -0.065 4.489 4.556 -0.004 0.000 0.300 179 H C 2.014 177.290 175.328 -0.087 0.000 1.090 179 H CA 2.012 57.923 56.048 -0.229 0.000 1.327 179 H CB -0.097 29.310 29.762 -0.593 0.000 1.383 179 H HN 0.159 nan 8.280 nan 0.000 0.508 180 L N -0.432 120.786 121.223 -0.008 0.000 1.989 180 L HA -0.250 4.088 4.340 -0.004 0.000 0.211 180 L C 2.456 179.411 176.870 0.141 0.000 1.071 180 L CA 1.892 56.788 54.840 0.093 0.000 0.749 180 L CB -0.729 41.420 42.059 0.150 0.000 0.890 180 L HN 0.558 nan 8.230 nan 0.000 0.431 181 H N -1.007 118.064 119.070 0.001 0.000 2.387 181 H HA -0.161 4.393 4.556 -0.004 0.000 0.299 181 H C 2.505 177.822 175.328 -0.019 0.000 1.099 181 H CA 1.313 57.370 56.048 0.014 0.000 1.315 181 H CB 0.117 29.895 29.762 0.026 0.000 1.380 181 H HN 0.425 nan 8.280 nan 0.000 0.513 182 S N 0.397 116.133 115.700 0.059 0.000 2.489 182 S HA 0.068 4.536 4.470 -0.004 0.000 0.228 182 S C 1.978 176.540 174.600 -0.065 0.000 0.995 182 S CA 0.417 58.607 58.200 -0.016 0.000 0.934 182 S CB 0.234 63.403 63.200 -0.052 0.000 0.771 182 S HN 0.388 nan 8.310 nan 0.000 0.522 183 A N 0.349 123.109 122.820 -0.100 0.000 2.307 183 A HA 0.617 4.934 4.320 -0.004 0.000 0.218 183 A C 1.611 179.193 177.584 -0.004 0.000 1.228 183 A CA 0.330 52.319 52.037 -0.080 0.000 0.857 183 A CB -1.017 17.910 19.000 -0.121 0.000 0.897 183 A HN 1.489 nan 8.150 nan 0.000 0.495 184 G N -0.736 108.078 108.800 0.024 0.000 2.141 184 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.242 184 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.242 184 G C 0.035 174.975 174.900 0.067 0.000 0.982 184 G CA 0.279 45.401 45.100 0.037 0.000 0.662 184 G HN 0.491 nan 8.290 nan 0.000 0.527 185 I N 1.577 122.212 120.570 0.109 0.000 2.307 185 I HA 0.434 4.602 4.170 -0.004 0.000 0.289 185 I C 0.423 176.673 176.117 0.221 0.000 1.021 185 I CA -0.735 60.658 61.300 0.156 0.000 1.224 185 I CB 0.974 39.097 38.000 0.206 0.000 1.376 185 I HN -0.007 nan 8.210 nan 0.000 0.470 186 I N 5.590 126.257 120.570 0.162 0.000 2.336 186 I HA 0.193 4.361 4.170 -0.004 0.000 0.292 186 I C 1.133 177.338 176.117 0.148 0.000 0.991 186 I CA -0.503 60.893 61.300 0.161 0.000 1.227 186 I CB 1.413 39.467 38.000 0.091 0.000 1.366 186 I HN 0.650 nan 8.210 nan 0.000 0.466 187 H N 6.396 125.540 119.070 0.123 0.000 2.266 187 H HA 0.115 4.669 4.556 -0.003 0.000 0.308 187 H C 1.281 176.600 175.328 -0.016 0.000 1.057 187 H CA 1.687 57.770 56.048 0.059 0.000 1.330 187 H CB 0.468 30.260 29.762 0.051 0.000 1.400 187 H HN 0.632 nan 8.280 nan 0.000 0.503 188 R N -0.880 119.756 120.500 0.227 0.000 3.603 188 R HA -0.179 4.158 4.340 -0.004 0.000 0.479 188 R C -0.321 176.073 176.300 0.156 0.000 0.745 188 R CA 1.339 57.482 56.100 0.072 0.000 1.476 188 R CB -1.351 28.847 30.300 -0.170 0.000 2.147 188 R HN 0.400 nan 8.270 nan 0.000 0.447 189 D N 0.334 120.945 120.400 0.352 0.000 2.720 189 D HA 0.251 4.889 4.640 -0.004 0.000 0.285 189 D C -0.514 175.916 176.300 0.217 0.000 1.359 189 D CA -0.150 54.000 54.000 0.250 0.000 0.818 189 D CB 0.411 41.298 40.800 0.144 0.000 1.108 189 D HN 0.135 nan 8.370 nan 0.000 0.474 190 L N 1.720 122.966 121.223 0.038 0.000 2.410 190 L HA 0.317 4.655 4.340 -0.004 0.000 0.273 190 L C 0.430 177.188 176.870 -0.186 0.000 1.152 190 L CA 0.239 54.942 54.840 -0.229 0.000 0.855 190 L CB 0.567 42.439 42.059 -0.312 0.000 1.129 190 L HN 0.052 nan 8.230 nan 0.000 0.463 191 K N 2.217 122.436 120.400 -0.301 0.000 2.532 191 K HA 0.461 4.779 4.320 -0.004 0.000 0.265 191 K C -2.661 173.681 176.600 -0.430 0.000 0.948 191 K CA -1.820 54.114 56.287 -0.588 0.000 0.842 191 K CB 1.572 33.750 32.500 -0.536 0.000 1.392 191 K HN -0.044 nan 8.250 nan 0.000 0.436 192 P HA -0.233 nan 4.420 nan 0.000 0.218 192 P C 1.193 178.398 177.300 -0.159 0.000 1.148 192 P CA 1.617 64.575 63.100 -0.236 0.000 0.822 192 P CB 0.100 31.706 31.700 -0.158 0.000 0.784 193 S N -1.624 113.984 115.700 -0.154 0.000 2.453 193 S HA -0.052 4.416 4.470 -0.004 0.000 0.231 193 S C 1.310 175.860 174.600 -0.083 0.000 1.005 193 S CA 0.902 59.049 58.200 -0.088 0.000 0.949 193 S CB -1.178 61.986 63.200 -0.059 0.000 0.774 193 S HN 0.216 nan 8.310 nan 0.000 0.510 194 N N 0.469 119.104 118.700 -0.108 0.000 2.238 194 N HA 0.428 5.166 4.740 -0.004 0.000 0.222 194 N C -0.937 174.507 175.510 -0.111 0.000 1.133 194 N CA -0.079 52.918 53.050 -0.088 0.000 0.854 194 N CB 0.550 38.998 38.487 -0.066 0.000 1.041 194 N HN 0.396 nan 8.380 nan 0.000 0.510 195 I N 1.686 122.182 120.570 -0.122 0.000 2.418 195 I HA 0.329 4.496 4.170 -0.004 0.000 0.287 195 I C -0.402 175.657 176.117 -0.097 0.000 1.008 195 I CA -1.151 60.073 61.300 -0.127 0.000 1.104 195 I CB 1.472 39.380 38.000 -0.154 0.000 1.264 195 I HN -0.202 nan 8.210 nan 0.000 0.438 196 V N 5.148 125.010 119.914 -0.086 0.000 2.815 196 V HA 0.862 4.980 4.120 -0.004 0.000 0.314 196 V C -0.274 175.781 176.094 -0.065 0.000 1.064 196 V CA -0.669 61.593 62.300 -0.064 0.000 0.952 196 V CB 1.796 33.590 31.823 -0.048 0.000 1.020 196 V HN 0.533 nan 8.190 nan 0.000 0.439 197 V N -0.027 119.858 119.914 -0.048 0.000 3.040 197 V HA 0.730 4.847 4.120 -0.004 0.000 0.312 197 V C -0.473 175.608 176.094 -0.022 0.000 1.115 197 V CA -0.911 61.362 62.300 -0.044 0.000 0.998 197 V CB 1.862 33.660 31.823 -0.042 0.000 1.042 197 V HN 1.037 nan 8.190 nan 0.000 0.433 198 K N 0.721 121.113 120.400 -0.014 0.000 2.210 198 K HA 0.545 4.863 4.320 -0.004 0.000 0.236 198 K C 1.140 177.748 176.600 0.013 0.000 1.016 198 K CA -0.307 55.981 56.287 0.002 0.000 0.913 198 K CB 1.767 34.270 32.500 0.006 0.000 1.141 198 K HN 0.758 nan 8.250 nan 0.000 0.462 199 S N 0.797 116.508 115.700 0.018 0.000 2.419 199 S HA -0.148 4.319 4.470 -0.004 0.000 0.233 199 S C 0.249 174.869 174.600 0.034 0.000 1.016 199 S CA 1.501 59.715 58.200 0.023 0.000 0.974 199 S CB -0.392 62.820 63.200 0.020 0.000 0.786 199 S HN 0.676 nan 8.310 nan 0.000 0.492 203 L N 1.045 122.168 121.223 -0.166 0.000 2.370 203 L HA 0.923 5.260 4.340 -0.004 0.000 0.266 203 L C -1.433 175.359 176.870 -0.129 0.000 1.002 203 L CA -0.723 54.024 54.840 -0.156 0.000 0.818 203 L CB 1.845 43.774 42.059 -0.217 0.000 1.325 203 L HN 0.834 nan 8.230 nan 0.000 0.418 204 K N 4.899 125.231 120.400 -0.112 0.000 2.525 204 K HA 0.487 4.805 4.320 -0.004 0.000 0.254 204 K C -1.472 175.056 176.600 -0.121 0.000 0.934 204 K CA -0.621 55.605 56.287 -0.103 0.000 0.802 204 K CB 2.550 35.006 32.500 -0.074 0.000 1.295 204 K HN 0.504 nan 8.250 nan 0.000 0.433 205 I N 4.014 124.497 120.570 -0.145 0.000 2.371 205 I HA 0.049 4.217 4.170 -0.004 0.000 0.290 205 I C 1.333 177.338 176.117 -0.187 0.000 1.028 205 I CA -0.203 60.987 61.300 -0.184 0.000 1.345 205 I CB 0.700 38.563 38.000 -0.227 0.000 1.407 205 I HN 0.523 nan 8.210 nan 0.000 0.501 206 L N 4.433 125.566 121.223 -0.151 0.000 2.270 206 L HA 0.034 4.372 4.340 -0.004 0.000 0.210 206 L C 0.509 177.286 176.870 -0.155 0.000 1.104 206 L CA 0.653 55.423 54.840 -0.116 0.000 0.804 206 L CB -0.343 41.676 42.059 -0.066 0.000 0.937 206 L HN 0.738 nan 8.230 nan 0.000 0.450 207 D N -2.350 117.941 120.400 -0.182 0.000 2.636 207 D HA 0.149 4.787 4.640 -0.004 0.000 0.275 207 D C -0.357 175.739 176.300 -0.340 0.000 1.130 207 D CA -0.598 53.298 54.000 -0.173 0.000 1.031 207 D CB 1.178 41.986 40.800 0.012 0.000 1.451 207 D HN -0.145 nan 8.370 nan 0.000 0.505 208 F N -0.129 119.769 119.950 -0.088 0.000 2.654 208 F HA 0.486 5.011 4.527 -0.003 0.000 0.303 208 F C 1.586 177.029 175.800 -0.595 0.000 1.099 208 F CA 0.429 58.298 58.000 -0.219 0.000 1.270 208 F CB 0.609 39.555 39.000 -0.089 0.000 1.024 208 F HN 0.792 nan 8.300 nan 0.000 0.548 209 G N 1.071 109.400 108.800 -0.783 0.000 2.697 209 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.240 209 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.240 209 G C -0.271 174.467 174.900 -0.269 0.000 1.346 209 G CA -0.837 43.795 45.100 -0.781 0.000 0.887 209 G HN 0.166 nan 8.290 nan 0.000 0.569 210 L N 0.571 121.688 121.223 -0.178 0.000 2.490 210 L HA 0.452 4.790 4.340 -0.004 0.000 0.274 210 L C 1.518 178.353 176.870 -0.059 0.000 1.201 210 L CA -0.018 54.763 54.840 -0.097 0.000 0.869 210 L CB 0.152 42.156 42.059 -0.091 0.000 1.123 210 L HN 1.110 nan 8.230 nan 0.000 0.484 211 A N 4.482 127.287 122.820 -0.026 0.000 2.406 211 A HA 0.539 4.856 4.320 -0.004 0.000 0.243 211 A C 0.473 178.089 177.584 0.053 0.000 1.082 211 A CA 0.151 52.199 52.037 0.018 0.000 0.786 211 A CB 0.501 19.514 19.000 0.021 0.000 1.029 211 A HN 0.981 nan 8.150 nan 0.000 0.495 226 T N 0.164 114.506 114.554 -0.352 0.000 3.005 226 T HA 0.550 4.898 4.350 -0.004 0.000 0.323 226 T C 0.268 174.740 174.700 -0.379 0.000 1.131 226 T CA -0.216 61.532 62.100 -0.586 0.000 0.977 226 T CB 0.471 68.866 68.868 -0.789 0.000 1.055 226 T HN 0.479 nan 8.240 nan 0.000 0.562 227 R N 1.959 122.347 120.500 -0.186 0.000 2.978 227 R HA 0.207 4.545 4.340 -0.004 0.000 0.298 227 R C 0.382 176.806 176.300 0.207 0.000 1.296 227 R CA -0.404 55.718 56.100 0.036 0.000 1.181 227 R CB -0.174 30.172 30.300 0.077 0.000 1.348 227 R HN 0.574 nan 8.270 nan 0.000 0.585 228 Y N -0.893 119.462 120.300 0.091 0.000 2.256 228 Y HA -0.225 4.323 4.550 -0.004 0.000 0.288 228 Y C 1.029 176.836 175.900 -0.155 0.000 1.155 228 Y CA 0.869 58.917 58.100 -0.087 0.000 1.203 228 Y CB -0.237 38.030 38.460 -0.322 0.000 0.980 228 Y HN 0.230 nan 8.280 nan 0.000 0.530 229 Y N -1.092 119.442 120.300 0.390 0.000 2.481 229 Y HA 0.271 4.818 4.550 -0.005 0.000 0.247 229 Y C 0.605 176.766 175.900 0.434 0.000 1.151 229 Y CA -0.699 57.631 58.100 0.383 0.000 1.238 229 Y CB 0.323 38.922 38.460 0.232 0.000 1.179 229 Y HN -0.274 nan 8.280 nan 0.000 0.524 230 R N 1.334 122.086 120.500 0.419 0.000 2.308 230 R HA 0.571 4.909 4.340 -0.004 0.000 0.305 230 R C 0.212 176.503 176.300 -0.014 0.000 1.053 230 R CA -0.442 55.797 56.100 0.232 0.000 0.957 230 R CB 1.011 31.389 30.300 0.130 0.000 1.022 230 R HN 0.124 nan 8.270 nan 0.000 0.461 231 A N 5.210 127.922 122.820 -0.180 0.000 2.483 231 A HA 0.139 4.456 4.320 -0.004 0.000 0.238 231 A C -1.454 175.788 177.584 -0.570 0.000 1.070 231 A CA -1.105 50.477 52.037 -0.759 0.000 0.770 231 A CB 0.023 18.875 19.000 -0.247 0.000 1.008 231 A HN 0.502 nan 8.150 nan 0.000 0.497 232 P HA -0.271 nan 4.420 nan 0.000 0.217 232 P C 1.427 178.664 177.300 -0.104 0.000 1.162 232 P CA 1.949 64.876 63.100 -0.287 0.000 0.901 232 P CB -0.004 31.553 31.700 -0.240 0.000 0.793 233 E N -0.325 119.850 120.200 -0.041 0.000 2.209 233 E HA -0.131 4.217 4.350 -0.004 0.000 0.196 233 E C 1.829 178.441 176.600 0.020 0.000 0.993 233 E CA 1.362 57.793 56.400 0.050 0.000 0.819 233 E CB -1.347 28.421 29.700 0.113 0.000 0.745 233 E HN 0.124 nan 8.360 nan 0.000 0.477 234 V N 1.905 121.808 119.914 -0.018 0.000 2.302 234 V HA -0.181 3.937 4.120 -0.004 0.000 0.243 234 V C 2.661 178.747 176.094 -0.014 0.000 1.036 234 V CA 1.380 63.675 62.300 -0.008 0.000 1.020 234 V CB -0.438 31.365 31.823 -0.034 0.000 0.657 234 V HN 0.177 nan 8.190 nan 0.000 0.453 235 I N -0.128 120.423 120.570 -0.032 0.000 2.248 235 I HA -0.260 3.908 4.170 -0.004 0.000 0.248 235 I C 1.814 177.901 176.117 -0.051 0.000 1.107 235 I CA 1.532 62.823 61.300 -0.016 0.000 1.373 235 I CB -0.225 37.776 38.000 0.003 0.000 1.055 235 I HN 0.296 nan 8.210 nan 0.000 0.418 236 L N 0.226 121.394 121.223 -0.091 0.000 2.628 236 L HA 0.265 4.602 4.340 -0.004 0.000 0.229 236 L C 1.499 178.320 176.870 -0.081 0.000 1.137 236 L CA 0.437 55.200 54.840 -0.128 0.000 0.909 236 L CB -0.720 41.213 42.059 -0.210 0.000 1.137 236 L HN 0.334 nan 8.230 nan 0.000 0.470 237 G N 0.947 109.726 108.800 -0.035 0.000 2.283 237 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.280 237 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.280 237 G C 0.817 175.709 174.900 -0.014 0.000 1.029 237 G CA 0.839 45.934 45.100 -0.009 0.000 0.840 237 G HN 0.539 nan 8.290 nan 0.000 0.505 238 M N -0.763 118.826 119.600 -0.018 0.000 2.493 238 M HA 0.521 4.999 4.480 -0.004 0.000 0.244 238 M C 1.046 177.343 176.300 -0.005 0.000 1.182 238 M CA 0.320 55.595 55.300 -0.042 0.000 0.981 238 M CB -0.116 32.423 32.600 -0.101 0.000 1.551 238 M HN 1.631 nan 8.290 nan 0.000 0.476 239 G N 1.892 110.721 108.800 0.048 0.000 2.787 239 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.685 239 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.685 239 G C -1.149 173.812 174.900 0.102 0.000 1.437 239 G CA -0.314 44.803 45.100 0.029 0.000 0.872 239 G HN 0.890 nan 8.290 nan 0.000 0.566 240 Y N -1.957 118.344 120.300 0.002 0.000 2.597 240 Y HA 0.884 5.432 4.550 -0.004 0.000 0.340 240 Y C -0.156 175.745 175.900 0.002 0.000 1.097 240 Y CA -1.327 56.780 58.100 0.012 0.000 1.037 240 Y CB 1.202 39.673 38.460 0.018 0.000 1.305 240 Y HN 0.742 nan 8.280 nan 0.000 0.463 241 K N 0.437 120.931 120.400 0.157 0.000 2.208 241 K HA 0.309 4.627 4.320 -0.004 0.000 0.241 241 K C 0.163 176.833 176.600 0.116 0.000 1.087 241 K CA -0.905 55.428 56.287 0.077 0.000 0.883 241 K CB 1.506 34.022 32.500 0.026 0.000 1.360 241 K HN 0.750 nan 8.250 nan 0.000 0.496 242 E N 1.245 121.439 120.200 -0.009 0.000 2.118 242 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 242 E C 1.148 177.813 176.600 0.108 0.000 0.992 242 E CA 1.668 57.965 56.400 -0.171 0.000 0.804 242 E CB -0.204 29.403 29.700 -0.155 0.000 0.741 242 E HN 0.465 nan 8.360 nan 0.000 0.458 243 N N 0.263 119.055 118.700 0.154 0.000 2.515 243 N HA -0.081 4.657 4.740 -0.004 0.000 0.191 243 N C 1.409 177.051 175.510 0.220 0.000 1.182 243 N CA 0.345 53.516 53.050 0.201 0.000 0.879 243 N CB -0.067 38.516 38.487 0.160 0.000 0.984 243 N HN 0.113 nan 8.380 nan 0.000 0.453 244 V N 0.545 120.586 119.914 0.212 0.000 2.427 244 V HA -0.179 3.938 4.120 -0.004 0.000 0.248 244 V C 1.171 177.413 176.094 0.246 0.000 1.051 244 V CA 1.914 64.341 62.300 0.210 0.000 1.048 244 V CB -0.403 31.517 31.823 0.162 0.000 0.666 244 V HN 0.161 nan 8.190 nan 0.000 0.456 245 D N -0.159 120.395 120.400 0.257 0.000 2.312 245 D HA -0.048 4.590 4.640 -0.004 0.000 0.211 245 D C 2.027 178.445 176.300 0.197 0.000 0.964 245 D CA 0.742 54.881 54.000 0.232 0.000 0.877 245 D CB 0.031 40.992 40.800 0.267 0.000 0.924 245 D HN 0.383 nan 8.370 nan 0.000 0.515 246 I N 0.425 121.127 120.570 0.219 0.000 2.315 246 I HA -0.205 3.962 4.170 -0.004 0.000 0.248 246 I C 2.335 178.574 176.117 0.202 0.000 1.117 246 I CA 0.634 62.037 61.300 0.171 0.000 1.404 246 I CB -0.918 37.180 38.000 0.163 0.000 1.071 246 I HN 0.285 nan 8.210 nan 0.000 0.419 247 W N 2.148 123.514 121.300 0.110 0.000 2.333 247 W HA -0.256 4.404 4.660 -0.000 0.000 0.316 247 W C 2.487 179.102 176.519 0.159 0.000 1.215 247 W CA 1.923 59.348 57.345 0.133 0.000 1.278 247 W CB -0.421 29.119 29.460 0.133 0.000 1.154 247 W HN 0.083 nan 8.180 nan 0.000 0.486 248 S N 0.898 116.812 115.700 0.357 0.000 2.370 248 S HA -0.206 4.262 4.470 -0.004 0.000 0.226 248 S C 1.839 176.504 174.600 0.108 0.000 1.033 248 S CA 1.805 60.169 58.200 0.274 0.000 1.011 248 S CB -0.779 62.567 63.200 0.244 0.000 0.852 248 S HN 0.167 nan 8.310 nan 0.000 0.457 249 V N 1.658 121.601 119.914 0.049 0.000 2.343 249 V HA -0.143 3.975 4.120 -0.004 0.000 0.247 249 V C 2.644 178.708 176.094 -0.049 0.000 1.051 249 V CA 1.864 64.159 62.300 -0.009 0.000 1.036 249 V CB -1.586 30.227 31.823 -0.017 0.000 0.654 249 V HN 0.581 nan 8.190 nan 0.000 0.451 250 G N -0.820 107.923 108.800 -0.096 0.000 2.491 250 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.218 250 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.218 250 G C 1.777 176.571 174.900 -0.176 0.000 1.180 250 G CA 1.482 46.478 45.100 -0.172 0.000 0.774 250 G HN 0.526 nan 8.290 nan 0.000 0.562 251 C N 0.343 119.523 119.300 -0.200 0.000 2.393 251 C HA -0.057 4.401 4.460 -0.004 0.000 0.276 251 C C 2.863 177.859 174.990 0.009 0.000 1.215 251 C CA 0.761 59.710 59.018 -0.115 0.000 1.743 251 C CB -1.120 26.638 27.740 0.030 0.000 2.044 251 C HN 0.486 nan 8.230 nan 0.000 0.464 252 I N 0.406 121.034 120.570 0.097 0.000 2.179 252 I HA -0.308 3.859 4.170 -0.004 0.000 0.242 252 I C 2.672 178.780 176.117 -0.015 0.000 1.088 252 I CA 2.017 63.364 61.300 0.078 0.000 1.357 252 I CB -0.488 37.524 38.000 0.021 0.000 1.051 252 I HN 0.438 nan 8.210 nan 0.000 0.409 253 M N 0.803 120.368 119.600 -0.058 0.000 2.086 253 M HA -0.144 4.334 4.480 -0.004 0.000 0.261 253 M C 2.256 178.459 176.300 -0.162 0.000 1.067 253 M CA 2.392 57.634 55.300 -0.098 0.000 1.116 253 M CB -0.632 31.898 32.600 -0.117 0.000 1.348 253 M HN 0.239 nan 8.290 nan 0.000 0.407 254 G N -0.086 108.607 108.800 -0.178 0.000 2.475 254 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.220 254 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.220 254 G C 1.342 176.210 174.900 -0.054 0.000 1.125 254 G CA 1.318 46.334 45.100 -0.141 0.000 0.755 254 G HN 0.708 nan 8.290 nan 0.000 0.565 255 E N -0.393 119.754 120.200 -0.087 0.000 2.152 255 E HA 0.013 4.361 4.350 -0.004 0.000 0.192 255 E C 2.524 179.036 176.600 -0.147 0.000 0.983 255 E CA 0.313 56.658 56.400 -0.091 0.000 0.818 255 E CB -0.138 29.551 29.700 -0.019 0.000 0.758 255 E HN 0.468 nan 8.360 nan 0.000 0.467 256 M N -0.086 119.426 119.600 -0.146 0.000 2.296 256 M HA -0.126 4.352 4.480 -0.004 0.000 0.265 256 M C 2.042 178.096 176.300 -0.411 0.000 1.064 256 M CA 0.778 55.964 55.300 -0.190 0.000 1.109 256 M CB 0.219 32.763 32.600 -0.094 0.000 1.396 256 M HN 0.071 nan 8.290 nan 0.000 0.430 257 V N -0.204 119.488 119.914 -0.370 0.000 2.446 257 V HA -0.125 3.993 4.120 -0.004 0.000 0.244 257 V C 2.120 177.907 176.094 -0.512 0.000 1.039 257 V CA 1.525 63.544 62.300 -0.469 0.000 1.045 257 V CB -0.431 31.151 31.823 -0.402 0.000 0.681 257 V HN 0.408 nan 8.190 nan 0.000 0.459 258 R N -1.631 118.680 120.500 -0.315 0.000 2.280 258 R HA 0.106 4.444 4.340 -0.004 0.000 0.195 258 R C 0.637 176.845 176.300 -0.154 0.000 0.935 258 R CA 0.142 56.124 56.100 -0.197 0.000 1.033 258 R CB 0.013 30.246 30.300 -0.112 0.000 0.964 258 R HN 0.594 nan 8.270 nan 0.000 0.489 259 H N -0.668 118.363 119.070 -0.066 0.000 2.884 259 H HA -0.195 4.358 4.556 -0.005 0.000 0.289 259 H C -0.324 174.969 175.328 -0.059 0.000 1.142 259 H CA 1.102 57.117 56.048 -0.055 0.000 1.158 259 H CB -1.273 28.457 29.762 -0.054 0.000 1.325 259 H HN 0.233 nan 8.280 nan 0.000 0.366 260 K N 0.102 120.485 120.400 -0.029 0.000 2.469 260 K HA 0.482 4.800 4.320 -0.004 0.000 0.254 260 K C 0.366 176.888 176.600 -0.130 0.000 0.939 260 K CA -0.887 55.359 56.287 -0.068 0.000 0.812 260 K CB 2.360 34.805 32.500 -0.091 0.000 1.301 260 K HN -0.048 nan 8.250 nan 0.000 0.433 261 I N 4.460 124.937 120.570 -0.155 0.000 2.775 261 I HA -0.168 4.000 4.170 -0.004 0.000 0.290 261 I C 1.584 177.483 176.117 -0.364 0.000 1.203 261 I CA 0.280 61.427 61.300 -0.256 0.000 1.433 261 I CB 0.353 38.145 38.000 -0.347 0.000 1.354 261 I HN 0.586 nan 8.210 nan 0.000 0.579 262 L N 5.744 126.669 121.223 -0.498 0.000 2.023 262 L HA -0.073 4.265 4.340 -0.004 0.000 0.205 262 L C 0.437 176.838 176.870 -0.782 0.000 1.073 262 L CA 1.508 55.885 54.840 -0.771 0.000 0.745 262 L CB -0.200 41.129 42.059 -1.217 0.000 0.900 262 L HN 0.483 nan 8.230 nan 0.000 0.435 263 F N 0.060 119.866 119.950 -0.239 0.000 2.389 263 F HA 0.323 4.848 4.527 -0.004 0.000 0.327 263 F C -2.248 173.378 175.800 -0.290 0.000 1.204 263 F CA -3.058 54.833 58.000 -0.181 0.000 1.209 263 F CB -0.206 38.778 39.000 -0.028 0.000 1.460 263 F HN -0.151 nan 8.300 nan 0.000 0.537 264 P HA 0.177 nan 4.420 nan 0.000 0.238 264 P C 0.697 177.907 177.300 -0.151 0.000 1.794 264 P CA 0.069 62.847 63.100 -0.536 0.000 1.088 264 P CB 0.509 31.961 31.700 -0.412 0.000 1.923 265 G N 1.791 110.632 108.800 0.068 0.000 2.527 265 G HA2 0.055 4.012 3.960 -0.004 0.000 0.248 265 G HA3 0.055 4.012 3.960 -0.004 0.000 0.248 265 G C 0.874 175.877 174.900 0.172 0.000 1.231 265 G CA -0.571 44.616 45.100 0.145 0.000 0.838 265 G HN 0.368 nan 8.290 nan 0.000 0.570 266 R N 0.131 120.691 120.500 0.100 0.000 2.200 266 R HA 0.098 4.435 4.340 -0.004 0.000 0.208 266 R C -0.140 176.186 176.300 0.043 0.000 1.033 266 R CA 1.417 57.563 56.100 0.076 0.000 1.000 266 R CB 0.023 30.356 30.300 0.055 0.000 0.906 266 R HN 0.730 nan 8.270 nan 0.000 0.462 267 D N -3.630 116.793 120.400 0.040 0.000 2.779 267 D HA 0.022 4.659 4.640 -0.004 0.000 0.331 267 D C 0.168 176.468 176.300 -0.001 0.000 1.331 267 D CA -0.734 53.240 54.000 -0.044 0.000 0.866 267 D CB -0.222 40.626 40.800 0.080 0.000 1.409 267 D HN -0.119 nan 8.370 nan 0.000 0.486 268 Y N -0.544 119.785 120.300 0.050 0.000 2.283 268 Y HA -0.119 4.429 4.550 -0.004 0.000 0.285 268 Y C 2.023 177.968 175.900 0.075 0.000 1.176 268 Y CA 1.472 59.599 58.100 0.046 0.000 1.229 268 Y CB -0.732 37.731 38.460 0.004 0.000 0.975 268 Y HN 0.484 nan 8.280 nan 0.000 0.537 269 I N -2.919 117.794 120.570 0.239 0.000 3.194 269 I HA 0.117 4.284 4.170 -0.004 0.000 0.271 269 I C 1.718 177.997 176.117 0.270 0.000 1.150 269 I CA 0.985 62.414 61.300 0.215 0.000 1.440 269 I CB -0.560 37.464 38.000 0.040 0.000 1.276 269 I HN -0.095 nan 8.210 nan 0.000 0.457 270 D N 0.706 121.218 120.400 0.186 0.000 2.221 270 D HA -0.311 4.327 4.640 -0.004 0.000 0.204 270 D C 2.130 178.510 176.300 0.135 0.000 0.982 270 D CA 1.639 55.727 54.000 0.147 0.000 0.857 270 D CB -0.073 40.786 40.800 0.099 0.000 0.934 270 D HN 0.605 nan 8.370 nan 0.000 0.475 271 Q N -0.268 119.634 119.800 0.169 0.000 2.096 271 Q HA -0.203 4.135 4.340 -0.004 0.000 0.204 271 Q C 2.050 178.151 176.000 0.168 0.000 0.982 271 Q CA 1.766 57.675 55.803 0.177 0.000 0.850 271 Q CB -0.862 28.002 28.738 0.211 0.000 0.901 271 Q HN 0.667 nan 8.270 nan 0.000 0.422 272 W N 0.482 121.814 121.300 0.055 0.000 2.402 272 W HA -0.146 4.512 4.660 -0.003 0.000 0.286 272 W C 0.861 177.354 176.519 -0.044 0.000 1.221 272 W CA 1.366 58.718 57.345 0.012 0.000 1.257 272 W CB -0.175 29.347 29.460 0.104 0.000 1.120 272 W HN 0.295 nan 8.180 nan 0.000 0.551 273 N N 0.945 119.584 118.700 -0.102 0.000 2.188 273 N HA -0.151 4.586 4.740 -0.004 0.000 0.184 273 N C 1.496 176.770 175.510 -0.392 0.000 1.018 273 N CA 1.304 54.175 53.050 -0.299 0.000 0.858 273 N CB -0.621 37.810 38.487 -0.093 0.000 0.989 273 N HN 0.082 nan 8.380 nan 0.000 0.426 274 K N 0.721 120.991 120.400 -0.216 0.000 2.362 274 K HA 0.070 4.388 4.320 -0.004 0.000 0.200 274 K C 1.922 178.424 176.600 -0.163 0.000 1.046 274 K CA 0.184 56.385 56.287 -0.144 0.000 0.952 274 K CB -0.342 32.157 32.500 -0.002 0.000 0.753 274 K HN 0.070 nan 8.250 nan 0.000 0.466 275 V N 1.890 121.568 119.914 -0.394 0.000 2.346 275 V HA -0.155 3.963 4.120 -0.004 0.000 0.244 275 V C 2.257 178.009 176.094 -0.570 0.000 1.037 275 V CA 1.376 63.303 62.300 -0.623 0.000 1.029 275 V CB -0.391 30.965 31.823 -0.778 0.000 0.663 275 V HN 0.280 nan 8.190 nan 0.000 0.454 276 I N -0.899 119.206 120.570 -0.776 0.000 2.500 276 I HA -0.114 4.054 4.170 -0.004 0.000 0.252 276 I C 2.326 178.170 176.117 -0.454 0.000 1.142 276 I CA 1.882 62.807 61.300 -0.624 0.000 1.451 276 I CB -0.637 36.934 38.000 -0.714 0.000 1.093 276 I HN 0.403 nan 8.210 nan 0.000 0.430 277 E N 1.315 121.155 120.200 -0.601 0.000 2.070 277 E HA -0.324 4.024 4.350 -0.004 0.000 0.197 277 E C 2.217 178.710 176.600 -0.178 0.000 1.004 277 E CA 1.948 58.054 56.400 -0.491 0.000 0.805 277 E CB -0.156 29.270 29.700 -0.456 0.000 0.744 277 E HN 0.720 nan 8.360 nan 0.000 0.451 278 Q N -0.464 119.241 119.800 -0.158 0.000 2.123 278 Q HA 0.033 4.370 4.340 -0.004 0.000 0.196 278 Q C 2.341 178.261 176.000 -0.133 0.000 0.958 278 Q CA 0.931 56.670 55.803 -0.106 0.000 0.841 278 Q CB 0.288 29.029 28.738 0.006 0.000 0.915 278 Q HN 0.375 nan 8.270 nan 0.000 0.455 279 L N -1.356 119.797 121.223 -0.118 0.000 2.253 279 L HA 0.275 4.612 4.340 -0.004 0.000 0.205 279 L C 0.890 177.716 176.870 -0.073 0.000 1.078 279 L CA 0.514 55.297 54.840 -0.095 0.000 0.805 279 L CB 0.197 42.243 42.059 -0.022 0.000 0.963 279 L HN 0.271 nan 8.230 nan 0.000 0.459 280 G N -0.173 108.567 108.800 -0.100 0.000 2.459 280 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.685 280 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.685 280 G C -0.496 174.364 174.900 -0.067 0.000 1.303 280 G CA -0.903 44.174 45.100 -0.038 0.000 0.907 280 G HN -0.140 nan 8.290 nan 0.000 0.632 281 T N 3.178 117.736 114.554 0.006 0.000 2.888 281 T HA 0.465 4.813 4.350 -0.004 0.000 0.301 281 T C -1.901 172.822 174.700 0.038 0.000 1.001 281 T CA 0.204 62.320 62.100 0.026 0.000 1.147 281 T CB 0.847 69.765 68.868 0.084 0.000 0.931 281 T HN 0.519 nan 8.240 nan 0.000 0.541 282 P HA 0.218 nan 4.420 nan 0.000 0.276 282 P C 0.238 177.619 177.300 0.135 0.000 1.243 282 P CA -0.793 62.340 63.100 0.055 0.000 0.768 282 P CB -0.116 31.579 31.700 -0.007 0.000 0.856 283 C N 3.470 122.834 119.300 0.106 0.000 2.692 283 C HA 0.065 4.523 4.460 -0.004 0.000 0.409 283 C C -0.832 174.247 174.990 0.148 0.000 1.284 283 C CA -0.997 58.087 59.018 0.110 0.000 1.909 283 C CB -1.189 26.603 27.740 0.087 0.000 2.713 283 C HN 0.490 nan 8.230 nan 0.000 0.649 284 P HA -0.121 nan 4.420 nan 0.000 0.219 284 P C 1.260 178.615 177.300 0.091 0.000 1.144 284 P CA 1.719 64.875 63.100 0.093 0.000 0.806 284 P CB 0.006 31.742 31.700 0.060 0.000 0.771 285 E N -1.563 118.701 120.200 0.106 0.000 2.077 285 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 285 E C 1.661 178.331 176.600 0.116 0.000 0.989 285 E CA 0.934 57.390 56.400 0.094 0.000 0.800 285 E CB -1.140 28.617 29.700 0.095 0.000 0.746 285 E HN 0.301 nan 8.360 nan 0.000 0.452 286 F N 0.775 120.742 119.950 0.028 0.000 2.234 286 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 286 F C 1.744 177.548 175.800 0.006 0.000 1.087 286 F CA 1.001 59.015 58.000 0.025 0.000 1.340 286 F CB 0.004 39.032 39.000 0.047 0.000 1.031 286 F HN -0.056 nan 8.300 nan 0.000 0.500 287 M N 0.671 120.227 119.600 -0.073 0.000 2.108 287 M HA -0.224 4.253 4.480 -0.004 0.000 0.261 287 M C 1.921 178.085 176.300 -0.226 0.000 1.066 287 M CA 1.651 56.848 55.300 -0.172 0.000 1.107 287 M CB -1.467 31.120 32.600 -0.021 0.000 1.356 287 M HN 0.147 nan 8.290 nan 0.000 0.406 288 K N 0.115 120.429 120.400 -0.143 0.000 2.519 288 K HA -0.101 4.217 4.320 -0.004 0.000 0.196 288 K C 1.651 178.163 176.600 -0.146 0.000 1.041 288 K CA 0.709 56.928 56.287 -0.113 0.000 0.954 288 K CB -0.073 32.390 32.500 -0.061 0.000 0.774 288 K HN 0.372 nan 8.250 nan 0.000 0.480 289 K N 0.560 120.822 120.400 -0.230 0.000 2.404 289 K HA 0.142 4.460 4.320 -0.004 0.000 0.194 289 K C -0.039 176.417 176.600 -0.241 0.000 1.023 289 K CA -0.056 56.102 56.287 -0.215 0.000 1.094 289 K CB 0.308 32.677 32.500 -0.218 0.000 0.841 289 K HN 0.059 nan 8.250 nan 0.000 0.523 290 L N 2.689 123.741 121.223 -0.284 0.000 2.319 290 L HA 0.108 4.446 4.340 -0.004 0.000 0.280 290 L C 0.244 177.026 176.870 -0.148 0.000 1.099 290 L CA -0.373 54.323 54.840 -0.240 0.000 0.828 290 L CB 0.566 42.462 42.059 -0.272 0.000 1.150 290 L HN 0.123 nan 8.230 nan 0.000 0.442 291 Q N 4.272 124.001 119.800 -0.118 0.000 2.342 291 Q HA -0.118 4.219 4.340 -0.004 0.000 0.330 291 Q C -1.440 174.517 176.000 -0.072 0.000 1.117 291 Q CA -0.862 54.892 55.803 -0.082 0.000 1.010 291 Q CB 0.070 28.767 28.738 -0.069 0.000 1.204 291 Q HN 0.404 nan 8.270 nan 0.000 0.400 292 P HA -0.218 nan 4.420 nan 0.000 0.218 292 P C 1.132 178.412 177.300 -0.034 0.000 1.146 292 P CA 1.435 64.509 63.100 -0.044 0.000 0.813 292 P CB 0.200 31.879 31.700 -0.035 0.000 0.778 293 T N -2.127 112.408 114.554 -0.033 0.000 2.953 293 T HA 0.002 4.350 4.350 -0.004 0.000 0.247 293 T C 1.732 176.429 174.700 -0.005 0.000 1.029 293 T CA 0.475 62.564 62.100 -0.018 0.000 1.144 293 T CB -0.792 68.062 68.868 -0.024 0.000 0.870 293 T HN -0.248 nan 8.240 nan 0.000 0.446 294 V N 2.095 121.994 119.914 -0.025 0.000 2.380 294 V HA -0.159 3.958 4.120 -0.004 0.000 0.251 294 V C 2.738 178.818 176.094 -0.025 0.000 1.063 294 V CA 2.279 64.570 62.300 -0.015 0.000 1.055 294 V CB -0.695 31.082 31.823 -0.076 0.000 0.657 294 V HN 0.445 nan 8.190 nan 0.000 0.455 295 R N 0.326 120.791 120.500 -0.059 0.000 2.080 295 R HA -0.225 4.113 4.340 -0.004 0.000 0.236 295 R C 2.349 178.630 176.300 -0.032 0.000 1.137 295 R CA 2.087 58.143 56.100 -0.074 0.000 0.943 295 R CB -0.454 29.801 30.300 -0.075 0.000 0.846 295 R HN 0.526 nan 8.270 nan 0.000 0.431 296 N N -0.010 118.692 118.700 0.003 0.000 2.137 296 N HA -0.247 4.491 4.740 -0.004 0.000 0.190 296 N C 1.572 177.128 175.510 0.077 0.000 1.017 296 N CA 1.631 54.700 53.050 0.032 0.000 0.859 296 N CB -0.362 38.146 38.487 0.036 0.000 1.002 296 N HN 0.376 nan 8.380 nan 0.000 0.428 297 Y N 0.877 121.163 120.300 -0.024 0.000 2.130 297 Y HA -0.062 4.486 4.550 -0.004 0.000 0.287 297 Y C 2.226 178.143 175.900 0.028 0.000 1.124 297 Y CA 1.459 59.556 58.100 -0.005 0.000 1.118 297 Y CB -0.762 37.678 38.460 -0.034 0.000 0.994 297 Y HN -0.109 nan 8.280 nan 0.000 0.497 298 V N 1.055 120.677 119.914 -0.487 0.000 2.223 298 V HA -0.238 3.879 4.120 -0.004 0.000 0.244 298 V C 1.563 177.570 176.094 -0.144 0.000 1.045 298 V CA 1.884 63.887 62.300 -0.495 0.000 1.000 298 V CB -0.875 30.741 31.823 -0.345 0.000 0.635 298 V HN 0.427 nan 8.190 nan 0.000 0.445 299 E N 0.225 120.387 120.200 -0.063 0.000 2.451 299 E HA -0.097 4.250 4.350 -0.004 0.000 0.256 299 E C 0.065 176.666 176.600 0.002 0.000 1.294 299 E CA 0.091 56.491 56.400 -0.001 0.000 1.005 299 E CB 0.044 29.743 29.700 -0.002 0.000 0.990 299 E HN 0.560 nan 8.360 nan 0.000 0.505 300 N N 1.254 119.967 118.700 0.023 0.000 2.705 300 N HA -0.233 4.505 4.740 -0.004 0.000 0.255 300 N C -0.704 174.831 175.510 0.043 0.000 1.008 300 N CA 1.083 54.152 53.050 0.032 0.000 0.742 300 N CB -0.829 37.677 38.487 0.032 0.000 0.906 300 N HN 0.451 nan 8.380 nan 0.000 0.541 301 R N -0.414 120.114 120.500 0.047 0.000 2.810 301 R HA 0.411 4.748 4.340 -0.004 0.000 0.266 301 R C -2.473 173.877 176.300 0.083 0.000 1.061 301 R CA -1.364 54.776 56.100 0.068 0.000 0.943 301 R CB 0.887 31.212 30.300 0.041 0.000 1.237 301 R HN -0.182 nan 8.270 nan 0.000 0.459 302 P HA -0.017 nan 4.420 nan 0.000 0.255 302 P C -1.191 176.195 177.300 0.143 0.000 1.173 302 P CA 0.250 63.421 63.100 0.118 0.000 0.780 302 P CB 0.263 32.102 31.700 0.232 0.000 0.758 303 K N 4.232 124.660 120.400 0.047 0.000 2.336 303 K HA 0.101 4.418 4.320 -0.004 0.000 0.290 303 K C -1.206 175.387 176.600 -0.012 0.000 1.067 303 K CA 0.114 56.427 56.287 0.044 0.000 0.962 303 K CB -0.735 31.771 32.500 0.011 0.000 1.008 303 K HN 0.291 nan 8.250 nan 0.000 0.467 304 Y N 2.151 122.431 120.300 -0.033 0.000 2.361 304 Y HA 0.394 4.941 4.550 -0.004 0.000 0.332 304 Y C 1.046 176.916 175.900 -0.051 0.000 1.101 304 Y CA -0.153 57.916 58.100 -0.052 0.000 1.137 304 Y CB 2.138 40.546 38.460 -0.086 0.000 1.207 304 Y HN 0.721 nan 8.280 nan 0.000 0.463 305 A N 2.750 125.616 122.820 0.077 0.000 2.095 305 A HA 0.436 4.753 4.320 -0.004 0.000 0.212 305 A C 1.265 178.869 177.584 0.033 0.000 1.162 305 A CA 0.660 52.719 52.037 0.037 0.000 0.753 305 A CB -0.876 18.125 19.000 0.001 0.000 0.840 305 A HN 1.209 nan 8.150 nan 0.000 0.468 306 G N -1.218 107.616 108.800 0.056 0.000 2.894 306 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.247 306 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.247 306 G C -0.420 174.452 174.900 -0.047 0.000 1.442 306 G CA 0.007 45.101 45.100 -0.011 0.000 0.897 306 G HN 0.733 nan 8.290 nan 0.000 0.550 307 L N 0.369 121.522 121.223 -0.116 0.000 2.333 307 L HA 0.665 5.002 4.340 -0.004 0.000 0.269 307 L C 1.399 178.160 176.870 -0.181 0.000 1.010 307 L CA -0.471 54.289 54.840 -0.132 0.000 0.818 307 L CB 2.168 44.129 42.059 -0.164 0.000 1.306 307 L HN 1.089 nan 8.230 nan 0.000 0.430 308 T N -2.631 111.868 114.554 -0.092 0.000 2.813 308 T HA 0.189 4.537 4.350 -0.004 0.000 0.297 308 T C 0.903 175.561 174.700 -0.070 0.000 1.036 308 T CA -0.036 62.053 62.100 -0.018 0.000 1.044 308 T CB 0.475 69.385 68.868 0.070 0.000 0.993 308 T HN 0.321 nan 8.240 nan 0.000 0.535 309 F N 1.169 121.162 119.950 0.073 0.000 2.259 309 F HA 0.172 4.696 4.527 -0.004 0.000 0.298 309 F C -0.608 175.296 175.800 0.172 0.000 1.088 309 F CA 0.133 58.223 58.000 0.150 0.000 1.358 309 F CB -1.487 37.612 39.000 0.166 0.000 1.040 309 F HN 0.473 nan 8.300 nan 0.000 0.505 310 P HA -0.180 nan 4.420 nan 0.000 0.218 310 P C 1.005 178.373 177.300 0.113 0.000 1.148 310 P CA 1.772 64.978 63.100 0.176 0.000 0.822 310 P CB -0.026 31.743 31.700 0.114 0.000 0.784 311 K N -1.255 119.164 120.400 0.032 0.000 2.262 311 K HA 0.124 4.442 4.320 -0.004 0.000 0.200 311 K C 1.786 178.295 176.600 -0.151 0.000 1.049 311 K CA 0.524 56.784 56.287 -0.045 0.000 0.979 311 K CB -0.258 32.205 32.500 -0.061 0.000 0.773 311 K HN 0.139 nan 8.250 nan 0.000 0.474 312 L N -0.296 120.770 121.223 -0.260 0.000 2.395 312 L HA 0.020 4.358 4.340 -0.004 0.000 0.218 312 L C 0.043 176.381 176.870 -0.886 0.000 1.130 312 L CA 0.768 55.236 54.840 -0.619 0.000 0.826 312 L CB 0.250 41.807 42.059 -0.837 0.000 0.941 312 L HN 0.024 nan 8.230 nan 0.000 0.451 313 F N -1.077 118.879 119.950 0.010 0.000 2.708 313 F HA 0.357 4.882 4.527 -0.002 0.000 0.344 313 F C -2.354 173.538 175.800 0.152 0.000 1.447 313 F CA -2.442 55.597 58.000 0.065 0.000 1.140 313 F CB -0.014 39.093 39.000 0.177 0.000 1.657 313 F HN -0.256 nan 8.300 nan 0.000 0.598 314 P HA -0.045 nan 4.420 nan 0.000 0.269 314 P C 0.878 178.336 177.300 0.263 0.000 1.205 314 P CA 0.342 63.536 63.100 0.157 0.000 0.780 314 P CB 1.005 32.743 31.700 0.063 0.000 0.858 315 D N 0.300 120.838 120.400 0.229 0.000 2.182 315 D HA -0.143 4.495 4.640 -0.004 0.000 0.201 315 D C 1.716 178.162 176.300 0.244 0.000 0.986 315 D CA 1.784 55.947 54.000 0.272 0.000 0.847 315 D CB -0.323 40.569 40.800 0.154 0.000 0.942 315 D HN 0.434 nan 8.370 nan 0.000 0.467 316 S N -0.114 115.670 115.700 0.139 0.000 2.507 316 S HA -0.047 4.421 4.470 -0.004 0.000 0.235 316 S C 2.013 176.641 174.600 0.047 0.000 0.988 316 S CA 0.278 58.528 58.200 0.083 0.000 0.944 316 S CB -0.330 62.898 63.200 0.046 0.000 0.762 316 S HN 0.267 nan 8.310 nan 0.000 0.526 317 L N -0.711 120.518 121.223 0.010 0.000 2.446 317 L HA 0.346 4.683 4.340 -0.004 0.000 0.219 317 L C -0.056 176.597 176.870 -0.361 0.000 1.116 317 L CA 0.274 54.994 54.840 -0.200 0.000 0.844 317 L CB -0.093 41.770 42.059 -0.327 0.000 0.970 317 L HN 0.287 nan 8.230 nan 0.000 0.457 318 F N -0.555 119.420 119.950 0.042 0.000 2.523 318 F HA 0.418 4.954 4.527 0.015 0.000 0.329 318 F C -1.946 173.873 175.800 0.032 0.000 1.061 318 F CA -2.962 55.051 58.000 0.021 0.000 0.967 318 F CB 0.049 39.093 39.000 0.073 0.000 1.218 318 F HN -0.328 nan 8.300 nan 0.000 0.480 319 P HA 0.067 nan 4.420 nan 0.000 0.258 319 P C -0.444 176.978 177.300 0.202 0.000 1.187 319 P CA 0.348 63.550 63.100 0.169 0.000 0.767 319 P CB 0.442 32.237 31.700 0.158 0.000 0.770 320 A N 3.276 126.187 122.820 0.151 0.000 2.545 320 A HA 0.080 4.397 4.320 -0.004 0.000 0.277 320 A C 1.237 178.880 177.584 0.098 0.000 1.301 320 A CA -0.151 51.963 52.037 0.128 0.000 0.935 320 A CB -0.262 18.806 19.000 0.114 0.000 1.093 320 A HN 0.330 nan 8.150 nan 0.000 0.519 321 D N 1.322 121.785 120.400 0.104 0.000 2.077 321 D HA -0.060 4.577 4.640 -0.004 0.000 0.197 321 D C 1.416 177.762 176.300 0.077 0.000 0.983 321 D CA 1.882 55.932 54.000 0.084 0.000 0.841 321 D CB -0.343 40.509 40.800 0.087 0.000 0.992 321 D HN 0.528 nan 8.370 nan 0.000 0.450 322 S N -0.904 114.853 115.700 0.096 0.000 2.751 322 S HA 0.349 4.817 4.470 -0.004 0.000 0.310 322 S C 0.877 175.528 174.600 0.085 0.000 1.128 322 S CA -0.841 57.411 58.200 0.085 0.000 0.931 322 S CB 2.375 65.631 63.200 0.094 0.000 1.177 322 S HN -0.021 nan 8.310 nan 0.000 0.530 323 E N 0.100 120.343 120.200 0.070 0.000 2.077 323 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 323 E C 1.829 178.462 176.600 0.055 0.000 0.989 323 E CA 1.282 57.711 56.400 0.049 0.000 0.800 323 E CB -0.406 29.315 29.700 0.035 0.000 0.746 323 E HN 0.742 nan 8.360 nan 0.000 0.452 324 H N 1.293 120.368 119.070 0.007 0.000 2.321 324 H HA -0.158 4.385 4.556 -0.021 0.000 0.295 324 H C 1.637 176.975 175.328 0.015 0.000 1.102 324 H CA 1.780 57.830 56.048 0.003 0.000 1.266 324 H CB 0.218 29.988 29.762 0.013 0.000 1.363 324 H HN 0.087 nan 8.280 nan 0.000 0.492 325 N N 0.870 119.632 118.700 0.104 0.000 2.106 325 N HA -0.094 4.644 4.740 -0.004 0.000 0.188 325 N C 2.099 177.612 175.510 0.005 0.000 1.029 325 N CA 0.804 53.919 53.050 0.109 0.000 0.848 325 N CB -0.300 38.314 38.487 0.211 0.000 1.007 325 N HN 0.406 nan 8.380 nan 0.000 0.423 326 K N 0.535 120.935 120.400 -0.000 0.000 2.044 326 K HA -0.153 4.165 4.320 -0.004 0.000 0.210 326 K C 1.951 178.483 176.600 -0.113 0.000 1.049 326 K CA 0.956 57.218 56.287 -0.040 0.000 0.927 326 K CB -0.362 32.129 32.500 -0.015 0.000 0.713 326 K HN 0.051 nan 8.250 nan 0.000 0.443 327 L N 1.744 122.889 121.223 -0.128 0.000 2.012 327 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 327 L C 1.881 178.611 176.870 -0.234 0.000 1.073 327 L CA 1.905 56.648 54.840 -0.162 0.000 0.748 327 L CB -0.291 41.676 42.059 -0.154 0.000 0.891 327 L HN -0.016 nan 8.230 nan 0.000 0.431 328 K N 0.076 120.261 120.400 -0.359 0.000 2.097 328 K HA -0.024 4.293 4.320 -0.004 0.000 0.206 328 K C 2.156 178.466 176.600 -0.484 0.000 1.049 328 K CA 1.293 57.280 56.287 -0.500 0.000 0.933 328 K CB -0.845 31.020 32.500 -1.059 0.000 0.717 328 K HN 0.503 nan 8.250 nan 0.000 0.442 329 A N 1.340 123.905 122.820 -0.425 0.000 1.892 329 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 329 A C 2.449 179.668 177.584 -0.607 0.000 1.188 329 A CA 2.481 54.055 52.037 -0.772 0.000 0.631 329 A CB -0.754 17.904 19.000 -0.570 0.000 0.822 329 A HN 0.285 nan 8.150 nan 0.000 0.447 330 S N -0.569 114.930 115.700 -0.335 0.000 2.383 330 S HA -0.181 4.286 4.470 -0.004 0.000 0.227 330 S C 2.117 176.602 174.600 -0.192 0.000 1.026 330 S CA 1.467 59.539 58.200 -0.213 0.000 0.981 330 S CB -0.313 62.809 63.200 -0.130 0.000 0.818 330 S HN 0.697 nan 8.310 nan 0.000 0.472 331 Q N 0.890 120.580 119.800 -0.183 0.000 2.046 331 Q HA -0.037 4.301 4.340 -0.004 0.000 0.200 331 Q C 2.592 178.416 176.000 -0.293 0.000 0.975 331 Q CA 1.371 57.136 55.803 -0.064 0.000 0.836 331 Q CB -0.411 28.391 28.738 0.106 0.000 0.896 331 Q HN 0.586 nan 8.270 nan 0.000 0.428 332 A N 1.271 123.708 122.820 -0.639 0.000 1.908 332 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 332 A C 2.051 179.334 177.584 -0.500 0.000 1.181 332 A CA 1.640 53.161 52.037 -0.859 0.000 0.627 332 A CB -0.486 18.144 19.000 -0.617 0.000 0.818 332 A HN 0.198 nan 8.150 nan 0.000 0.445 333 R N -0.847 119.435 120.500 -0.363 0.000 2.073 333 R HA -0.129 4.208 4.340 -0.004 0.000 0.229 333 R C 1.992 178.156 176.300 -0.227 0.000 1.120 333 R CA 1.471 57.447 56.100 -0.206 0.000 0.967 333 R CB -0.343 29.905 30.300 -0.086 0.000 0.862 333 R HN 0.611 nan 8.270 nan 0.000 0.436 334 D N 0.280 120.570 120.400 -0.183 0.000 2.106 334 D HA -0.226 4.412 4.640 -0.004 0.000 0.191 334 D C 1.797 177.979 176.300 -0.197 0.000 0.997 334 D CA 1.209 55.140 54.000 -0.115 0.000 0.834 334 D CB -0.058 40.781 40.800 0.065 0.000 0.956 334 D HN 0.110 nan 8.370 nan 0.000 0.448 335 L N 0.187 121.193 121.223 -0.361 0.000 2.017 335 L HA -0.056 4.282 4.340 -0.004 0.000 0.208 335 L C 2.255 178.899 176.870 -0.377 0.000 1.073 335 L CA 1.472 55.976 54.840 -0.561 0.000 0.745 335 L CB -0.737 40.828 42.059 -0.825 0.000 0.894 335 L HN 0.230 nan 8.230 nan 0.000 0.432 336 L N -0.581 120.416 121.223 -0.377 0.000 2.043 336 L HA -0.253 4.084 4.340 -0.004 0.000 0.212 336 L C 2.615 179.231 176.870 -0.423 0.000 1.075 336 L CA 1.700 56.357 54.840 -0.306 0.000 0.752 336 L CB -0.718 41.170 42.059 -0.284 0.000 0.891 336 L HN 0.555 nan 8.230 nan 0.000 0.432 337 S N -1.095 114.105 115.700 -0.833 0.000 2.507 337 S HA -0.127 4.340 4.470 -0.004 0.000 0.235 337 S C 1.725 175.994 174.600 -0.551 0.000 0.988 337 S CA 0.668 57.988 58.200 -1.466 0.000 0.944 337 S CB -0.140 62.240 63.200 -1.366 0.000 0.762 337 S HN 0.432 nan 8.310 nan 0.000 0.526 338 K N -0.150 120.062 120.400 -0.312 0.000 2.354 338 K HA 0.345 4.662 4.320 -0.004 0.000 0.194 338 K C 1.808 178.377 176.600 -0.052 0.000 1.045 338 K CA 0.331 56.543 56.287 -0.126 0.000 1.026 338 K CB 0.010 32.469 32.500 -0.068 0.000 0.866 338 K HN 0.421 nan 8.250 nan 0.000 0.530 339 M N 0.148 119.699 119.600 -0.081 0.000 2.557 339 M HA 0.048 4.525 4.480 -0.004 0.000 0.262 339 M C 0.287 176.599 176.300 0.019 0.000 1.168 339 M CA 0.466 55.755 55.300 -0.018 0.000 1.194 339 M CB 0.103 32.662 32.600 -0.068 0.000 1.311 339 M HN -0.053 nan 8.290 nan 0.000 0.489 340 L N 2.493 123.700 121.223 -0.026 0.000 2.436 340 L HA 0.131 4.469 4.340 -0.004 0.000 0.244 340 L C -0.624 176.392 176.870 0.243 0.000 1.396 340 L CA 0.207 55.030 54.840 -0.029 0.000 1.217 340 L CB -1.216 40.933 42.059 0.149 0.000 1.420 340 L HN -0.068 nan 8.230 nan 0.000 0.434 341 V N 2.525 122.650 119.914 0.352 0.000 2.483 341 V HA 0.278 4.396 4.120 -0.004 0.000 0.297 341 V C 1.438 177.755 176.094 0.371 0.000 1.027 341 V CA -0.576 61.919 62.300 0.325 0.000 0.855 341 V CB 2.039 33.974 31.823 0.187 0.000 0.995 341 V HN 0.412 nan 8.190 nan 0.000 0.424 342 I N 1.569 122.262 120.570 0.204 0.000 2.127 342 I HA -0.105 4.062 4.170 -0.004 0.000 0.241 342 I C 1.218 177.174 176.117 -0.268 0.000 1.075 342 I CA 1.364 62.608 61.300 -0.092 0.000 1.334 342 I CB 0.101 37.952 38.000 -0.249 0.000 1.040 342 I HN 0.666 nan 8.210 nan 0.000 0.405 343 D N 1.194 121.450 120.400 -0.240 0.000 2.358 343 D HA 0.036 4.674 4.640 -0.004 0.000 0.258 343 D C -1.686 174.649 176.300 0.060 0.000 1.223 343 D CA -1.960 51.969 54.000 -0.117 0.000 0.886 343 D CB 1.392 42.193 40.800 0.001 0.000 1.120 343 D HN -0.042 nan 8.370 nan 0.000 0.482 344 P HA -0.087 nan 4.420 nan 0.000 0.219 344 P C 0.706 178.079 177.300 0.122 0.000 1.146 344 P CA 0.937 64.119 63.100 0.136 0.000 0.808 344 P CB 0.209 31.998 31.700 0.149 0.000 0.779 345 A N -0.754 122.140 122.820 0.123 0.000 2.206 345 A HA -0.047 4.270 4.320 -0.004 0.000 0.211 345 A C 1.866 179.502 177.584 0.087 0.000 1.158 345 A CA 1.074 53.170 52.037 0.100 0.000 0.761 345 A CB -0.663 18.397 19.000 0.100 0.000 0.801 345 A HN 0.147 nan 8.150 nan 0.000 0.473 346 K N -0.965 119.488 120.400 0.089 0.000 2.374 346 K HA 0.146 4.464 4.320 -0.004 0.000 0.202 346 K C 0.577 177.226 176.600 0.082 0.000 1.040 346 K CA -0.249 56.084 56.287 0.077 0.000 1.085 346 K CB 0.547 33.090 32.500 0.071 0.000 0.873 346 K HN 0.295 nan 8.250 nan 0.000 0.539 347 R N 1.856 122.417 120.500 0.100 0.000 2.349 347 R HA 0.266 4.604 4.340 -0.004 0.000 0.299 347 R C -0.251 176.108 176.300 0.099 0.000 1.027 347 R CA -0.327 55.843 56.100 0.115 0.000 0.958 347 R CB 0.705 31.103 30.300 0.165 0.000 1.047 347 R HN 0.055 nan 8.270 nan 0.000 0.468 348 I N 3.031 123.651 120.570 0.083 0.000 2.813 348 I HA -0.080 4.088 4.170 -0.004 0.000 0.287 348 I C 0.394 176.565 176.117 0.090 0.000 1.196 348 I CA 0.524 61.870 61.300 0.075 0.000 1.421 348 I CB 0.837 38.874 38.000 0.061 0.000 1.365 348 I HN 0.825 nan 8.210 nan 0.000 0.591 349 S N 5.074 120.825 115.700 0.086 0.000 2.681 349 S HA 0.209 4.677 4.470 -0.004 0.000 0.270 349 S C 1.030 175.686 174.600 0.093 0.000 1.209 349 S CA -0.847 57.411 58.200 0.096 0.000 0.988 349 S CB 1.628 64.878 63.200 0.085 0.000 1.006 349 S HN 0.508 nan 8.310 nan 0.000 0.558 350 V N 1.281 121.258 119.914 0.104 0.000 2.233 350 V HA -0.185 3.933 4.120 -0.004 0.000 0.247 350 V C 2.217 178.348 176.094 0.061 0.000 1.050 350 V CA 2.419 64.761 62.300 0.071 0.000 1.010 350 V CB -1.107 30.752 31.823 0.060 0.000 0.637 350 V HN 0.856 nan 8.190 nan 0.000 0.444 351 D N -0.053 120.386 120.400 0.065 0.000 2.149 351 D HA -0.165 4.473 4.640 -0.004 0.000 0.198 351 D C 1.853 178.190 176.300 0.062 0.000 0.990 351 D CA 1.425 55.459 54.000 0.056 0.000 0.839 351 D CB -0.424 40.405 40.800 0.048 0.000 0.948 351 D HN 0.432 nan 8.370 nan 0.000 0.460 352 D N -0.260 120.181 120.400 0.067 0.000 2.224 352 D HA 0.020 4.657 4.640 -0.004 0.000 0.205 352 D C 1.917 178.283 176.300 0.111 0.000 0.965 352 D CA 0.904 54.949 54.000 0.074 0.000 0.852 352 D CB -0.166 40.675 40.800 0.068 0.000 0.947 352 D HN 0.155 nan 8.370 nan 0.000 0.494 353 A N 0.082 122.967 122.820 0.108 0.000 1.968 353 A HA -0.012 4.306 4.320 -0.004 0.000 0.217 353 A C 2.148 179.832 177.584 0.166 0.000 1.169 353 A CA 0.537 52.649 52.037 0.125 0.000 0.638 353 A CB -0.526 18.515 19.000 0.070 0.000 0.812 353 A HN 0.201 nan 8.150 nan 0.000 0.446 354 L N -0.573 120.735 121.223 0.141 0.000 2.291 354 L HA -0.125 4.213 4.340 -0.004 0.000 0.214 354 L C 2.059 179.044 176.870 0.193 0.000 1.120 354 L CA 0.683 55.638 54.840 0.191 0.000 0.799 354 L CB -0.139 42.009 42.059 0.150 0.000 0.925 354 L HN 0.358 nan 8.230 nan 0.000 0.446 355 Q N -1.555 118.325 119.800 0.133 0.000 2.360 355 Q HA 0.056 4.393 4.340 -0.004 0.000 0.202 355 Q C 0.480 176.540 176.000 0.101 0.000 0.915 355 Q CA 0.153 56.005 55.803 0.082 0.000 0.943 355 Q CB -0.115 28.637 28.738 0.024 0.000 1.064 355 Q HN 0.412 nan 8.270 nan 0.000 0.511 356 H N 2.138 121.252 119.070 0.073 0.000 2.815 356 H HA 0.017 4.568 4.556 -0.008 0.000 0.350 356 H C -1.634 173.743 175.328 0.081 0.000 1.080 356 H CA -1.328 54.761 56.048 0.069 0.000 1.433 356 H CB 1.442 31.254 29.762 0.083 0.000 1.432 356 H HN -0.178 nan 8.280 nan 0.000 0.592 357 P HA -0.189 nan 4.420 nan 0.000 0.217 357 P C 1.080 178.494 177.300 0.190 0.000 1.148 357 P CA 1.232 64.341 63.100 0.014 0.000 0.828 357 P CB -0.165 31.467 31.700 -0.114 0.000 0.783 358 Y N -0.425 120.074 120.300 0.333 0.000 2.293 358 Y HA -0.111 4.427 4.550 -0.019 0.000 0.291 358 Y C 1.888 177.898 175.900 0.183 0.000 1.137 358 Y CA 1.291 59.497 58.100 0.177 0.000 1.202 358 Y CB -0.268 38.256 38.460 0.107 0.000 0.990 358 Y HN -0.145 nan 8.280 nan 0.000 0.537 359 I N -0.069 120.665 120.570 0.274 0.000 3.339 359 I HA -0.085 4.083 4.170 -0.004 0.000 0.285 359 I C 1.522 177.799 176.117 0.266 0.000 1.201 359 I CA 0.843 62.322 61.300 0.299 0.000 1.434 359 I CB -1.253 36.960 38.000 0.355 0.000 1.152 359 I HN 0.333 nan 8.210 nan 0.000 0.443 360 N N 2.041 120.847 118.700 0.176 0.000 2.550 360 N HA -0.125 4.612 4.740 -0.004 0.000 0.186 360 N C 1.504 177.032 175.510 0.030 0.000 1.110 360 N CA 1.001 54.136 53.050 0.141 0.000 0.912 360 N CB -1.088 37.459 38.487 0.099 0.000 0.968 360 N HN 0.291 nan 8.380 nan 0.000 0.448 361 V N -4.017 115.825 119.914 -0.120 0.000 3.186 361 V HA 0.010 4.128 4.120 -0.004 0.000 0.270 361 V C 0.842 176.623 176.094 -0.522 0.000 1.149 361 V CA 0.767 62.863 62.300 -0.340 0.000 1.160 361 V CB -1.205 30.312 31.823 -0.511 0.000 0.758 361 V HN 0.359 nan 8.190 nan 0.000 0.516 362 W N -1.695 119.454 121.300 -0.252 0.000 3.127 362 W HA 0.409 5.071 4.660 0.004 0.000 0.344 362 W C 0.915 177.177 176.519 -0.429 0.000 1.151 362 W CA -0.840 56.203 57.345 -0.504 0.000 1.765 362 W CB 0.021 28.854 29.460 -1.046 0.000 1.085 362 W HN 0.260 nan 8.180 nan 0.000 0.596 363 Y N 2.856 123.112 120.300 -0.075 0.000 2.578 363 Y HA 0.149 4.695 4.550 -0.007 0.000 0.339 363 Y C -0.124 175.806 175.900 0.050 0.000 1.231 363 Y CA 0.300 58.441 58.100 0.068 0.000 1.461 363 Y CB 0.510 39.026 38.460 0.092 0.000 1.323 363 Y HN -0.150 nan 8.280 nan 0.000 0.590 364 D N 7.031 126.871 120.400 -0.933 0.000 2.354 364 D HA 0.251 4.888 4.640 -0.004 0.000 0.230 364 D C -3.012 172.833 176.300 -0.759 0.000 1.361 364 D CA -1.575 52.004 54.000 -0.701 0.000 0.992 364 D CB 1.195 41.859 40.800 -0.227 0.000 1.409 364 D HN 0.286 nan 8.370 nan 0.000 0.573 365 P HA 0.409 nan 4.420 nan 0.000 0.257 365 P C -0.857 176.381 177.300 -0.103 0.000 1.189 365 P CA 0.262 63.211 63.100 -0.252 0.000 0.780 365 P CB 0.520 32.188 31.700 -0.054 0.000 0.772 382 E N 1.465 121.730 120.200 0.108 0.000 2.331 382 E HA 0.451 4.799 4.350 -0.004 0.000 0.243 382 E C -0.445 176.205 176.600 0.083 0.000 0.925 382 E CA -0.276 56.197 56.400 0.121 0.000 0.760 382 E CB 1.884 31.640 29.700 0.094 0.000 1.254 382 E HN 0.296 nan 8.360 nan 0.000 0.419 383 R N 1.193 121.750 120.500 0.094 0.000 2.663 383 R HA 0.239 4.576 4.340 -0.004 0.000 0.267 383 R C -0.960 175.281 176.300 -0.099 0.000 1.038 383 R CA -0.556 55.520 56.100 -0.041 0.000 0.886 383 R CB 2.051 32.268 30.300 -0.139 0.000 1.249 383 R HN 0.372 nan 8.270 nan 0.000 0.463 384 E N 1.489 121.586 120.200 -0.171 0.000 2.313 384 E HA 0.239 4.586 4.350 -0.004 0.000 0.272 384 E C -1.202 175.113 176.600 -0.475 0.000 1.038 384 E CA -0.317 56.036 56.400 -0.079 0.000 0.863 384 E CB 0.792 30.505 29.700 0.020 0.000 1.060 384 E HN 0.536 nan 8.360 nan 0.000 0.402 385 H N -0.189 118.805 119.070 -0.127 0.000 2.928 385 H HA 0.233 4.787 4.556 -0.004 0.000 0.371 385 H C -0.544 174.689 175.328 -0.158 0.000 1.186 385 H CA -0.568 55.203 56.048 -0.461 0.000 1.134 385 H CB 1.755 30.692 29.762 -1.376 0.000 1.824 385 H HN 0.587 nan 8.280 nan 0.000 0.554 386 T N -0.829 113.716 114.554 -0.016 0.000 2.898 386 T HA 0.132 4.480 4.350 -0.004 0.000 0.301 386 T C 1.544 176.337 174.700 0.156 0.000 1.049 386 T CA -0.511 61.629 62.100 0.067 0.000 1.095 386 T CB 0.429 69.305 68.868 0.012 0.000 0.976 386 T HN 0.534 nan 8.240 nan 0.000 0.539 387 I N 0.605 121.308 120.570 0.223 0.000 2.335 387 I HA -0.131 4.037 4.170 -0.004 0.000 0.251 387 I C 2.716 178.914 176.117 0.135 0.000 1.129 387 I CA 1.723 63.188 61.300 0.275 0.000 1.402 387 I CB -0.525 37.587 38.000 0.187 0.000 1.069 387 I HN 0.803 nan 8.210 nan 0.000 0.424 388 E N 1.375 121.597 120.200 0.037 0.000 2.085 388 E HA -0.251 4.096 4.350 -0.004 0.000 0.194 388 E C 2.038 178.605 176.600 -0.055 0.000 0.994 388 E CA 1.495 57.874 56.400 -0.035 0.000 0.801 388 E CB 0.000 29.676 29.700 -0.040 0.000 0.743 388 E HN 0.258 nan 8.360 nan 0.000 0.453 389 E N -0.726 119.428 120.200 -0.076 0.000 2.112 389 E HA -0.102 4.245 4.350 -0.004 0.000 0.190 389 E C 1.887 178.335 176.600 -0.254 0.000 0.979 389 E CA 0.682 56.967 56.400 -0.192 0.000 0.814 389 E CB -0.506 29.046 29.700 -0.246 0.000 0.762 389 E HN 0.440 nan 8.360 nan 0.000 0.460 390 W N 1.742 122.967 121.300 -0.125 0.000 2.355 390 W HA -0.164 4.493 4.660 -0.004 0.000 0.309 390 W C 2.573 179.066 176.519 -0.044 0.000 1.206 390 W CA 1.267 58.533 57.345 -0.132 0.000 1.284 390 W CB -0.176 29.285 29.460 0.001 0.000 1.145 390 W HN 0.053 nan 8.180 nan 0.000 0.502 391 K N 0.901 121.414 120.400 0.188 0.000 2.044 391 K HA -0.304 4.013 4.320 -0.004 0.000 0.210 391 K C 1.906 178.575 176.600 0.116 0.000 1.049 391 K CA 2.178 58.483 56.287 0.030 0.000 0.927 391 K CB -0.385 31.889 32.500 -0.376 0.000 0.713 391 K HN 0.129 nan 8.250 nan 0.000 0.443 392 E N 0.443 120.648 120.200 0.008 0.000 2.051 392 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 392 E C 2.151 178.776 176.600 0.043 0.000 0.991 392 E CA 1.182 57.587 56.400 0.009 0.000 0.799 392 E CB -0.062 29.607 29.700 -0.052 0.000 0.748 392 E HN 0.310 nan 8.360 nan 0.000 0.449 393 L N 0.576 121.776 121.223 -0.039 0.000 2.043 393 L HA -0.246 4.092 4.340 -0.004 0.000 0.212 393 L C 2.459 179.438 176.870 0.182 0.000 1.075 393 L CA 1.223 56.026 54.840 -0.062 0.000 0.752 393 L CB -0.373 41.421 42.059 -0.442 0.000 0.891 393 L HN 0.316 nan 8.230 nan 0.000 0.432 394 I N -1.988 118.755 120.570 0.287 0.000 2.353 394 I HA -0.304 3.864 4.170 -0.004 0.000 0.248 394 I C 2.477 178.719 176.117 0.209 0.000 1.119 394 I CA 1.004 62.547 61.300 0.406 0.000 1.417 394 I CB -0.359 37.965 38.000 0.540 0.000 1.078 394 I HN 0.184 nan 8.210 nan 0.000 0.421 395 Y N 2.294 122.548 120.300 -0.076 0.000 2.224 395 Y HA -0.235 4.313 4.550 -0.004 0.000 0.289 395 Y C 2.394 178.160 175.900 -0.223 0.000 1.146 395 Y CA 1.625 59.443 58.100 -0.469 0.000 1.182 395 Y CB -0.150 37.953 38.460 -0.595 0.000 0.983 395 Y HN -0.001 nan 8.280 nan 0.000 0.524 396 K N -0.433 119.936 120.400 -0.052 0.000 2.103 396 K HA -0.134 4.184 4.320 -0.004 0.000 0.204 396 K C 1.896 178.451 176.600 -0.076 0.000 1.052 396 K CA 1.209 57.447 56.287 -0.082 0.000 0.945 396 K CB -0.040 32.466 32.500 0.010 0.000 0.722 396 K HN 0.213 nan 8.250 nan 0.000 0.443 397 E N 0.700 120.902 120.200 0.004 0.000 2.106 397 E HA -0.120 4.228 4.350 -0.004 0.000 0.192 397 E C 2.124 178.693 176.600 -0.052 0.000 0.984 397 E CA 0.774 57.174 56.400 0.001 0.000 0.806 397 E CB -0.213 29.515 29.700 0.047 0.000 0.750 397 E HN 0.035 nan 8.360 nan 0.000 0.458 398 V N 1.239 121.095 119.914 -0.097 0.000 2.295 398 V HA -0.244 3.873 4.120 -0.004 0.000 0.246 398 V C 2.347 178.346 176.094 -0.158 0.000 1.049 398 V CA 1.491 63.722 62.300 -0.114 0.000 1.024 398 V CB -0.393 31.333 31.823 -0.161 0.000 0.648 398 V HN 0.275 nan 8.190 nan 0.000 0.447 399 M N 0.422 119.841 119.600 -0.302 0.000 2.349 399 M HA 0.037 4.514 4.480 -0.004 0.000 0.266 399 M C 1.114 177.337 176.300 -0.127 0.000 1.076 399 M CA 0.519 55.662 55.300 -0.261 0.000 1.126 399 M CB -1.275 31.074 32.600 -0.417 0.000 1.392 399 M HN 0.811 nan 8.290 nan 0.000 0.440 704 ? N 0.000 9998.990 9999.000 -0.024 0.000 0.000 704 ? HA 0.000 9999.000 9999.000 -0.004 0.000 0.000 704 ? CA 0.000 9999.000 9999.000 0.004 0.000 0.000 704 ? CB 0.000 9999.010 9999.000 0.009 0.000 0.000 704 ? HN 0.000 nan 9999.000 nan 0.000 0.000