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 2r9s_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGAQ GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLXQ VIQMELDHER MSYLLYQMLX GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDXTLKI LDFGLAXXXX XXXXXXXXXX XRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDX XXXXXXXXXX XXKQLDEREH TIEEWKELIY DATA SEQUENCE KEVMNS 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 0.000 175.556 175.510 0.077 0.000 1.280 46 N CA 0.000 53.257 53.050 0.344 0.000 0.885 46 N CB 0.000 38.600 38.487 0.189 0.000 1.341 47 Q N -0.148 119.652 119.800 0.002 0.000 2.506 47 Q HA -0.193 4.171 4.340 0.040 0.000 0.268 47 Q C -1.355 174.446 176.000 -0.331 0.000 1.002 47 Q CA 0.608 56.308 55.803 -0.171 0.000 1.052 47 Q CB -1.849 26.718 28.738 -0.284 0.000 1.383 47 Q HN 0.328 nan 8.270 nan 0.000 0.537 48 F N 0.882 120.845 119.950 0.020 0.000 2.470 48 F HA 0.716 5.258 4.527 0.025 0.000 0.329 48 F C 0.279 176.168 175.800 0.148 0.000 1.072 48 F CA -0.213 57.803 58.000 0.027 0.000 0.989 48 F CB 1.052 40.044 39.000 -0.014 0.000 1.193 48 F HN 0.184 nan 8.300 nan 0.000 0.481 49 Y N -1.682 118.724 120.300 0.176 0.000 2.644 49 Y HA 0.810 5.383 4.550 0.039 0.000 0.338 49 Y C -1.276 174.723 175.900 0.165 0.000 1.119 49 Y CA -1.708 56.474 58.100 0.138 0.000 1.060 49 Y CB 1.075 39.583 38.460 0.080 0.000 1.294 49 Y HN 0.369 nan 8.280 nan 0.000 0.472 50 S N 1.020 116.723 115.700 0.005 0.000 2.503 50 S HA 0.753 5.247 4.470 0.040 0.000 0.301 50 S C -1.442 173.191 174.600 0.056 0.000 1.087 50 S CA -0.724 57.463 58.200 -0.022 0.000 1.042 50 S CB 1.688 64.938 63.200 0.082 0.000 1.043 50 S HN 0.849 nan 8.310 nan 0.000 0.489 51 V N 2.305 122.246 119.914 0.045 0.000 2.925 51 V HA 0.525 4.669 4.120 0.040 0.000 0.311 51 V C -1.400 174.750 176.094 0.093 0.000 1.104 51 V CA -0.796 61.568 62.300 0.108 0.000 0.954 51 V CB 2.103 34.012 31.823 0.144 0.000 1.022 51 V HN 0.827 nan 8.190 nan 0.000 0.427 52 E N 3.658 123.901 120.200 0.072 0.000 2.289 52 E HA 0.503 4.877 4.350 0.040 0.000 0.278 52 E C -1.065 175.531 176.600 -0.008 0.000 1.032 52 E CA -0.102 56.330 56.400 0.054 0.000 0.854 52 E CB 1.825 31.553 29.700 0.047 0.000 1.046 52 E HN 0.478 nan 8.360 nan 0.000 0.409 53 V N 2.319 122.215 119.914 -0.031 0.000 2.569 53 V HA 0.462 4.606 4.120 0.040 0.000 0.301 53 V C 0.764 176.820 176.094 -0.064 0.000 1.044 53 V CA 0.019 62.230 62.300 -0.149 0.000 0.874 53 V CB 1.305 32.828 31.823 -0.500 0.000 1.002 53 V HN 0.961 nan 8.190 nan 0.000 0.424 54 G N 4.730 113.499 108.800 -0.052 0.000 2.614 54 G HA2 -0.281 3.703 3.960 0.040 0.000 0.303 54 G HA3 -0.281 3.703 3.960 0.040 0.000 0.303 54 G C 0.430 175.337 174.900 0.013 0.000 1.270 54 G CA 0.812 45.905 45.100 -0.012 0.000 0.988 54 G HN 0.652 nan 8.290 nan 0.000 0.551 55 D N 0.953 121.370 120.400 0.028 0.000 2.339 55 D HA 0.255 4.919 4.640 0.040 0.000 0.217 55 D C 1.697 178.028 176.300 0.051 0.000 1.050 55 D CA 1.165 55.185 54.000 0.033 0.000 0.856 55 D CB 0.175 40.992 40.800 0.027 0.000 0.922 55 D HN 0.646 nan 8.370 nan 0.000 0.518 56 S N -1.173 114.575 115.700 0.080 0.000 2.768 56 S HA 0.629 5.123 4.470 0.040 0.000 0.300 56 S C 0.030 174.728 174.600 0.162 0.000 1.122 56 S CA -0.589 57.683 58.200 0.120 0.000 0.995 56 S CB 2.013 65.305 63.200 0.155 0.000 1.195 56 S HN -0.141 nan 8.310 nan 0.000 0.547 57 T N 1.693 116.370 114.554 0.205 0.000 2.812 57 T HA 0.557 4.931 4.350 0.040 0.000 0.282 57 T C -1.402 173.533 174.700 0.393 0.000 0.990 57 T CA -0.194 62.047 62.100 0.234 0.000 0.960 57 T CB 0.291 69.244 68.868 0.140 0.000 0.948 57 T HN 0.410 nan 8.240 nan 0.000 0.438 58 F N 2.385 122.396 119.950 0.103 0.000 2.404 58 F HA 0.449 5.002 4.527 0.044 0.000 0.345 58 F C 1.019 176.845 175.800 0.043 0.000 1.110 58 F CA -0.802 57.305 58.000 0.178 0.000 1.130 58 F CB 1.348 40.433 39.000 0.143 0.000 1.129 58 F HN 0.376 nan 8.300 nan 0.000 0.500 59 T N 4.473 119.105 114.554 0.130 0.000 2.772 59 T HA 0.610 4.984 4.350 0.040 0.000 0.288 59 T C -0.549 174.089 174.700 -0.104 0.000 0.994 59 T CA -0.585 61.507 62.100 -0.013 0.000 0.951 59 T CB 0.831 69.710 68.868 0.019 0.000 0.933 59 T HN 0.461 nan 8.240 nan 0.000 0.447 60 V N 1.521 121.408 119.914 -0.044 0.000 3.130 60 V HA 0.676 4.820 4.120 0.040 0.000 0.310 60 V C -0.268 175.765 176.094 -0.100 0.000 1.158 60 V CA -1.578 60.741 62.300 0.031 0.000 1.029 60 V CB 1.343 33.223 31.823 0.094 0.000 1.057 60 V HN 0.768 nan 8.190 nan 0.000 0.436 61 L N 2.543 123.456 121.223 -0.517 0.000 2.543 61 L HA 0.164 4.528 4.340 0.040 0.000 0.285 61 L C 1.830 178.575 176.870 -0.209 0.000 1.236 61 L CA -0.110 54.313 54.840 -0.694 0.000 0.871 61 L CB 0.304 41.850 42.059 -0.855 0.000 1.121 61 L HN 0.793 nan 8.230 nan 0.000 0.501 62 K N 2.954 123.252 120.400 -0.170 0.000 2.218 62 K HA -0.203 4.142 4.320 0.040 0.000 0.205 62 K C 1.870 178.405 176.600 -0.109 0.000 1.046 62 K CA 1.535 57.818 56.287 -0.006 0.000 0.933 62 K CB -0.211 32.227 32.500 -0.104 0.000 0.728 62 K HN 0.626 nan 8.250 nan 0.000 0.454 63 R N -0.070 120.235 120.500 -0.324 0.000 2.152 63 R HA -0.110 4.254 4.340 0.040 0.000 0.232 63 R C 0.152 176.212 176.300 -0.399 0.000 1.117 63 R CA 0.883 56.716 56.100 -0.445 0.000 0.981 63 R CB -0.460 29.433 30.300 -0.678 0.000 0.870 63 R HN 0.036 nan 8.270 nan 0.000 0.451 64 Y N 2.364 122.671 120.300 0.013 0.000 2.367 64 Y HA 0.349 4.920 4.550 0.036 0.000 0.342 64 Y C 0.045 176.074 175.900 0.215 0.000 0.979 64 Y CA -0.728 57.421 58.100 0.081 0.000 1.161 64 Y CB 1.173 39.697 38.460 0.106 0.000 1.155 64 Y HN 0.041 nan 8.280 nan 0.000 0.503 65 Q N 0.978 120.965 119.800 0.311 0.000 2.433 65 Q HA 0.328 4.692 4.340 0.040 0.000 0.279 65 Q C -0.410 175.746 176.000 0.260 0.000 1.105 65 Q CA -1.392 54.572 55.803 0.268 0.000 0.815 65 Q CB 1.994 30.850 28.738 0.196 0.000 1.403 65 Q HN 0.645 nan 8.270 nan 0.000 0.435 66 N N 0.474 119.293 118.700 0.199 0.000 2.738 66 N HA -0.175 4.589 4.740 0.040 0.000 0.249 66 N C -1.599 173.992 175.510 0.134 0.000 1.047 66 N CA 0.185 53.320 53.050 0.141 0.000 0.707 66 N CB -0.934 37.620 38.487 0.111 0.000 0.937 66 N HN 0.542 nan 8.380 nan 0.000 0.545 67 L N 0.476 121.790 121.223 0.151 0.000 2.559 67 L HA 0.104 4.468 4.340 0.040 0.000 0.274 67 L C 1.015 177.889 176.870 0.008 0.000 1.205 67 L CA 1.249 56.138 54.840 0.082 0.000 0.907 67 L CB 0.448 42.544 42.059 0.062 0.000 1.153 67 L HN 0.154 nan 8.230 nan 0.000 0.490 68 K N 5.595 125.986 120.400 -0.015 0.000 2.541 68 K HA 0.446 4.790 4.320 0.040 0.000 0.250 68 K C -2.658 173.904 176.600 -0.063 0.000 0.950 68 K CA -1.894 54.374 56.287 -0.030 0.000 0.805 68 K CB 2.054 34.558 32.500 0.006 0.000 1.166 68 K HN 0.137 nan 8.250 nan 0.000 0.430 69 P HA 0.049 nan 4.420 nan 0.000 0.264 69 P C -0.723 176.552 177.300 -0.041 0.000 1.193 69 P CA 0.154 63.200 63.100 -0.090 0.000 0.763 69 P CB 0.216 31.864 31.700 -0.088 0.000 0.810 70 I N -0.652 119.902 120.570 -0.027 0.000 2.828 70 I HA 0.848 5.042 4.170 0.040 0.000 0.302 70 I C 0.530 176.642 176.117 -0.007 0.000 1.101 70 I CA -0.868 60.425 61.300 -0.011 0.000 1.031 70 I CB 2.019 40.018 38.000 -0.002 0.000 1.231 70 I HN 0.627 nan 8.210 nan 0.000 0.427 71 G N 3.532 112.328 108.800 -0.007 0.000 2.682 71 G HA2 -0.208 3.776 3.960 0.040 0.000 0.256 71 G HA3 -0.208 3.776 3.960 0.040 0.000 0.256 71 G C -0.058 174.839 174.900 -0.006 0.000 1.333 71 G CA 0.006 45.102 45.100 -0.008 0.000 0.904 71 G HN 1.658 nan 8.290 nan 0.000 0.569 72 S N -0.323 115.373 115.700 -0.007 0.000 2.562 72 S HA 0.516 5.011 4.470 0.040 0.000 0.281 72 S C 1.237 175.834 174.600 -0.005 0.000 1.333 72 S CA 0.727 58.925 58.200 -0.004 0.000 1.052 72 S CB 1.538 64.736 63.200 -0.004 0.000 0.884 72 S HN 2.206 nan 8.310 nan 0.000 0.506 73 G N 1.098 109.898 108.800 -0.001 0.000 3.605 73 G HA2 0.474 4.458 3.960 0.040 0.000 0.277 73 G HA3 0.474 4.458 3.960 0.040 0.000 0.277 73 G C 0.988 175.883 174.900 -0.008 0.000 1.093 73 G CA 0.024 45.126 45.100 0.002 0.000 0.821 73 G HN 1.062 nan 8.290 nan 0.000 0.532 74 A N -0.018 122.793 122.820 -0.015 0.000 2.125 74 A HA 0.024 4.368 4.320 0.040 0.000 0.219 74 A C 1.845 179.402 177.584 -0.045 0.000 1.156 74 A CA 1.371 53.394 52.037 -0.024 0.000 0.671 74 A CB 0.111 19.100 19.000 -0.019 0.000 0.794 74 A HN 0.357 nan 8.150 nan 0.000 0.459 75 Q N -0.776 118.993 119.800 -0.052 0.000 2.141 75 Q HA 0.433 4.797 4.340 0.040 0.000 0.248 75 Q C -0.024 175.919 176.000 -0.095 0.000 0.834 75 Q CA 0.498 56.251 55.803 -0.083 0.000 1.096 75 Q CB 0.057 28.746 28.738 -0.081 0.000 1.189 75 Q HN 0.997 nan 8.270 nan 0.000 0.471 76 G N 0.353 109.110 108.800 -0.072 0.000 2.592 76 G HA2 -0.071 3.913 3.960 0.040 0.000 0.685 76 G HA3 -0.071 3.913 3.960 0.040 0.000 0.685 76 G C -1.049 173.852 174.900 0.001 0.000 1.278 76 G CA -0.816 44.243 45.100 -0.068 0.000 0.822 76 G HN 0.159 nan 8.290 nan 0.000 0.652 77 I N 0.603 121.218 120.570 0.075 0.000 2.496 77 I HA 0.379 4.573 4.170 0.040 0.000 0.285 77 I C 0.742 177.014 176.117 0.259 0.000 1.080 77 I CA -0.383 61.025 61.300 0.179 0.000 1.404 77 I CB 1.306 39.495 38.000 0.316 0.000 1.403 77 I HN 0.371 nan 8.210 nan 0.000 0.539 78 V N 5.718 125.719 119.914 0.144 0.000 2.555 78 V HA 0.396 4.540 4.120 0.040 0.000 0.302 78 V C -0.310 175.824 176.094 0.066 0.000 1.038 78 V CA -0.605 61.775 62.300 0.134 0.000 0.887 78 V CB 1.580 33.436 31.823 0.055 0.000 0.991 78 V HN 0.805 nan 8.190 nan 0.000 0.434 79 C N 3.248 122.602 119.300 0.090 0.000 2.435 79 C HA 0.844 5.328 4.460 0.040 0.000 0.333 79 C C 0.834 175.851 174.990 0.046 0.000 1.202 79 C CA -0.778 58.240 59.018 -0.001 0.000 1.830 79 C CB 1.257 28.943 27.740 -0.091 0.000 2.326 79 C HN 1.030 nan 8.230 nan 0.000 0.507 80 A N 1.960 124.799 122.820 0.032 0.000 2.388 80 A HA 0.761 5.105 4.320 0.040 0.000 0.257 80 A C 0.034 177.673 177.584 0.091 0.000 1.095 80 A CA 0.143 52.215 52.037 0.059 0.000 0.791 80 A CB 0.235 19.265 19.000 0.049 0.000 1.029 80 A HN 1.522 nan 8.150 nan 0.000 0.489 81 A N 0.996 123.894 122.820 0.130 0.000 2.606 81 A HA 0.588 4.932 4.320 0.040 0.000 0.293 81 A C -1.436 176.299 177.584 0.251 0.000 1.082 81 A CA -0.503 51.651 52.037 0.195 0.000 0.685 81 A CB 0.725 19.862 19.000 0.227 0.000 1.284 81 A HN 1.320 nan 8.150 nan 0.000 0.408 82 Y N 1.484 121.869 120.300 0.141 0.000 2.350 82 Y HA 0.470 5.046 4.550 0.043 0.000 0.340 82 Y C -0.260 175.735 175.900 0.159 0.000 1.006 82 Y CA -0.684 57.488 58.100 0.119 0.000 1.166 82 Y CB 0.952 39.453 38.460 0.070 0.000 1.168 82 Y HN 0.641 nan 8.280 nan 0.000 0.502 83 D N 5.086 125.222 120.400 -0.440 0.000 2.380 83 D HA 0.270 4.934 4.640 0.040 0.000 0.230 83 D C 0.500 176.258 176.300 -0.904 0.000 1.154 83 D CA 0.227 53.962 54.000 -0.441 0.000 0.859 83 D CB 1.312 42.060 40.800 -0.086 0.000 1.045 83 D HN 0.770 nan 8.370 nan 0.000 0.495 84 A N 3.397 125.777 122.820 -0.732 0.000 2.119 84 A HA -0.020 4.324 4.320 0.040 0.000 0.216 84 A C 2.046 179.466 177.584 -0.273 0.000 1.152 84 A CA 0.551 52.296 52.037 -0.487 0.000 0.708 84 A CB 0.034 18.950 19.000 -0.140 0.000 0.805 84 A HN 0.493 nan 8.150 nan 0.000 0.460 85 V N -0.227 119.510 119.914 -0.294 0.000 2.346 85 V HA -0.147 3.997 4.120 0.040 0.000 0.244 85 V C 2.380 178.390 176.094 -0.141 0.000 1.037 85 V CA 1.647 63.830 62.300 -0.194 0.000 1.029 85 V CB -0.559 31.139 31.823 -0.209 0.000 0.663 85 V HN 0.568 nan 8.190 nan 0.000 0.454 86 L N -0.090 121.041 121.223 -0.154 0.000 2.395 86 L HA 0.005 4.369 4.340 0.040 0.000 0.218 86 L C 1.166 177.992 176.870 -0.073 0.000 1.130 86 L CA 0.914 55.703 54.840 -0.084 0.000 0.826 86 L CB -0.402 41.631 42.059 -0.043 0.000 0.941 86 L HN 0.477 nan 8.230 nan 0.000 0.451 87 D N 1.214 121.522 120.400 -0.153 0.000 2.708 87 D HA -0.214 4.450 4.640 0.040 0.000 0.236 87 D C 0.181 176.546 176.300 0.109 0.000 1.146 87 D CA 0.709 54.708 54.000 -0.001 0.000 0.662 87 D CB -0.290 40.573 40.800 0.106 0.000 1.059 87 D HN 0.601 nan 8.370 nan 0.000 0.428 88 R N -1.316 119.179 120.500 -0.008 0.000 2.799 88 R HA 0.605 4.969 4.340 0.040 0.000 0.270 88 R C -0.573 175.799 176.300 0.120 0.000 1.010 88 R CA -1.082 55.089 56.100 0.119 0.000 0.916 88 R CB 0.705 31.050 30.300 0.074 0.000 1.228 88 R HN -0.130 nan 8.270 nan 0.000 0.469 89 N N 0.569 119.385 118.700 0.193 0.000 2.530 89 N HA 0.333 5.097 4.740 0.040 0.000 0.273 89 N C -0.180 175.398 175.510 0.113 0.000 1.173 89 N CA -0.274 52.884 53.050 0.180 0.000 0.967 89 N CB 1.781 40.369 38.487 0.168 0.000 1.109 89 N HN 0.513 nan 8.380 nan 0.000 0.453 90 V N -2.436 117.544 119.914 0.111 0.000 3.181 90 V HA 0.948 5.092 4.120 0.040 0.000 0.308 90 V C -0.792 175.340 176.094 0.063 0.000 1.214 90 V CA -1.232 61.117 62.300 0.081 0.000 1.053 90 V CB 1.507 33.388 31.823 0.096 0.000 1.069 90 V HN 0.679 nan 8.190 nan 0.000 0.441 91 A N 2.151 124.993 122.820 0.037 0.000 2.330 91 A HA 0.925 5.270 4.320 0.040 0.000 0.327 91 A C -0.716 176.878 177.584 0.017 0.000 1.155 91 A CA -0.694 51.364 52.037 0.035 0.000 0.803 91 A CB 0.852 19.869 19.000 0.027 0.000 1.208 91 A HN 0.940 nan 8.150 nan 0.000 0.477 92 I N 2.050 122.656 120.570 0.059 0.000 2.410 92 I HA 0.309 4.503 4.170 0.040 0.000 0.286 92 I C -0.009 176.214 176.117 0.176 0.000 1.009 92 I CA -0.334 61.013 61.300 0.078 0.000 1.111 92 I CB 1.822 39.905 38.000 0.139 0.000 1.262 92 I HN 0.662 nan 8.210 nan 0.000 0.443 93 K N 6.783 127.212 120.400 0.048 0.000 2.211 93 K HA 0.321 4.665 4.320 0.040 0.000 0.275 93 K C -0.396 176.065 176.600 -0.233 0.000 1.024 93 K CA -0.688 55.597 56.287 -0.005 0.000 0.887 93 K CB 1.095 33.562 32.500 -0.055 0.000 1.084 93 K HN 0.429 nan 8.250 nan 0.000 0.463 94 K N 6.187 126.349 120.400 -0.397 0.000 2.285 94 K HA 0.185 4.529 4.320 0.040 0.000 0.286 94 K C -0.385 175.905 176.600 -0.516 0.000 1.072 94 K CA -0.477 55.297 56.287 -0.856 0.000 0.913 94 K CB 0.512 32.221 32.500 -1.319 0.000 1.067 94 K HN 0.605 nan 8.250 nan 0.000 0.479 95 L N 3.275 124.183 121.223 -0.525 0.000 2.456 95 L HA 0.034 4.398 4.340 0.040 0.000 0.272 95 L C 0.668 177.328 176.870 -0.350 0.000 1.189 95 L CA -0.134 54.483 54.840 -0.371 0.000 0.846 95 L CB 1.020 42.866 42.059 -0.356 0.000 1.111 95 L HN 0.702 nan 8.230 nan 0.000 0.475 96 S N 4.161 119.711 115.700 -0.250 0.000 2.411 96 S HA 0.324 4.818 4.470 0.040 0.000 0.294 96 S C 0.260 174.795 174.600 -0.110 0.000 1.115 96 S CA -0.783 57.316 58.200 -0.169 0.000 1.071 96 S CB 0.481 63.619 63.200 -0.104 0.000 0.967 96 S HN 0.660 nan 8.310 nan 0.000 0.488 97 R N 2.348 122.757 120.500 -0.152 0.000 3.022 97 R HA -0.104 4.260 4.340 0.040 0.000 0.248 97 R C -2.102 174.092 176.300 -0.177 0.000 0.874 97 R CA 0.494 56.507 56.100 -0.146 0.000 0.626 97 R CB -1.483 28.769 30.300 -0.080 0.000 1.255 97 R HN 0.562 nan 8.270 nan 0.000 0.496 98 P HA -0.185 nan 4.420 nan 0.000 0.219 98 P C 0.308 177.167 177.300 -0.735 0.000 1.146 98 P CA 1.431 64.102 63.100 -0.715 0.000 0.808 98 P CB 0.129 31.166 31.700 -1.105 0.000 0.779 99 F N -0.989 118.904 119.950 -0.096 0.000 2.850 99 F HA 0.340 4.889 4.527 0.037 0.000 0.306 99 F C 2.156 177.898 175.800 -0.097 0.000 1.162 99 F CA -0.523 57.432 58.000 -0.076 0.000 1.327 99 F CB -0.144 38.805 39.000 -0.084 0.000 0.953 99 F HN -0.123 nan 8.300 nan 0.000 0.507 100 Q N 1.726 121.478 119.800 -0.080 0.000 2.172 100 Q HA -0.074 4.290 4.340 0.040 0.000 0.200 100 Q C -0.168 175.750 176.000 -0.137 0.000 0.964 100 Q CA 1.324 57.011 55.803 -0.194 0.000 0.855 100 Q CB 0.285 28.711 28.738 -0.519 0.000 0.918 100 Q HN 0.657 nan 8.270 nan 0.000 0.444 101 N N -3.001 115.652 118.700 -0.078 0.000 3.355 101 N HA -0.022 4.742 4.740 0.040 0.000 0.238 101 N C -0.376 175.168 175.510 0.058 0.000 1.466 101 N CA -0.418 52.633 53.050 0.001 0.000 0.882 101 N CB 0.215 38.678 38.487 -0.041 0.000 1.406 101 N HN -0.196 nan 8.380 nan 0.000 0.500 102 Q N -0.284 119.575 119.800 0.098 0.000 2.103 102 Q HA -0.207 4.157 4.340 0.040 0.000 0.213 102 Q C 1.168 177.158 176.000 -0.015 0.000 1.008 102 Q CA 3.534 59.407 55.803 0.117 0.000 0.879 102 Q CB -0.940 27.894 28.738 0.160 0.000 0.946 102 Q HN 0.826 nan 8.270 nan 0.000 0.413 103 T N -0.690 113.880 114.554 0.026 0.000 2.708 103 T HA -0.165 4.209 4.350 0.040 0.000 0.266 103 T C 1.579 176.258 174.700 -0.036 0.000 1.037 103 T CA 1.545 63.649 62.100 0.007 0.000 1.146 103 T CB -0.613 68.293 68.868 0.064 0.000 0.865 103 T HN 0.459 nan 8.240 nan 0.000 0.435 104 H N 0.850 119.829 119.070 -0.152 0.000 2.353 104 H HA 0.050 4.629 4.556 0.039 0.000 0.300 104 H C 2.698 177.860 175.328 -0.277 0.000 1.090 104 H CA 1.165 57.099 56.048 -0.191 0.000 1.327 104 H CB -0.117 29.543 29.762 -0.170 0.000 1.383 104 H HN 0.422 nan 8.280 nan 0.000 0.508 105 A N 1.408 124.109 122.820 -0.199 0.000 1.873 105 A HA -0.143 4.201 4.320 0.040 0.000 0.215 105 A C 2.283 179.374 177.584 -0.822 0.000 1.186 105 A CA 1.170 52.960 52.037 -0.411 0.000 0.616 105 A CB -0.313 18.507 19.000 -0.301 0.000 0.823 105 A HN 0.248 nan 8.150 nan 0.000 0.442 106 K N -0.792 118.953 120.400 -1.091 0.000 2.059 106 K HA -0.238 4.106 4.320 0.040 0.000 0.212 106 K C 2.413 178.792 176.600 -0.369 0.000 1.050 106 K CA 1.972 57.736 56.287 -0.872 0.000 0.927 106 K CB -0.207 32.077 32.500 -0.360 0.000 0.714 106 K HN 0.455 nan 8.250 nan 0.000 0.447 107 R N 0.278 120.611 120.500 -0.279 0.000 2.073 107 R HA -0.137 4.227 4.340 0.040 0.000 0.234 107 R C 2.243 178.438 176.300 -0.175 0.000 1.134 107 R CA 1.441 57.426 56.100 -0.192 0.000 0.952 107 R CB -0.246 29.926 30.300 -0.214 0.000 0.850 107 R HN 0.226 nan 8.270 nan 0.000 0.433 108 A N -0.048 122.646 122.820 -0.210 0.000 1.883 108 A HA -0.241 4.103 4.320 0.040 0.000 0.217 108 A C 2.037 179.578 177.584 -0.071 0.000 1.186 108 A CA 1.499 53.437 52.037 -0.166 0.000 0.624 108 A CB -0.948 17.917 19.000 -0.225 0.000 0.822 108 A HN 0.610 nan 8.150 nan 0.000 0.444 109 Y N 0.465 120.654 120.300 -0.185 0.000 2.145 109 Y HA -0.245 4.327 4.550 0.036 0.000 0.286 109 Y C 2.586 178.450 175.900 -0.060 0.000 1.145 109 Y CA 2.350 60.413 58.100 -0.061 0.000 1.148 109 Y CB -0.360 38.081 38.460 -0.032 0.000 0.981 109 Y HN 0.360 nan 8.280 nan 0.000 0.507 110 R N 0.550 121.043 120.500 -0.012 0.000 2.080 110 R HA -0.263 4.101 4.340 0.040 0.000 0.236 110 R C 2.342 178.523 176.300 -0.199 0.000 1.137 110 R CA 2.183 58.233 56.100 -0.084 0.000 0.943 110 R CB -0.600 29.687 30.300 -0.022 0.000 0.846 110 R HN 0.581 nan 8.270 nan 0.000 0.431 111 E N 0.124 120.256 120.200 -0.113 0.000 2.031 111 E HA -0.234 4.140 4.350 0.040 0.000 0.193 111 E C 2.074 178.612 176.600 -0.105 0.000 0.994 111 E CA 1.430 57.812 56.400 -0.030 0.000 0.800 111 E CB -0.179 29.514 29.700 -0.011 0.000 0.752 111 E HN 0.345 nan 8.360 nan 0.000 0.447 112 L N 0.446 121.578 121.223 -0.152 0.000 1.994 112 L HA -0.153 4.212 4.340 0.040 0.000 0.208 112 L C 2.359 179.086 176.870 -0.237 0.000 1.071 112 L CA 1.479 56.222 54.840 -0.161 0.000 0.745 112 L CB -0.577 41.400 42.059 -0.137 0.000 0.892 112 L HN 0.092 nan 8.230 nan 0.000 0.431 113 V N -0.185 119.498 119.914 -0.384 0.000 2.287 113 V HA -0.330 3.814 4.120 0.040 0.000 0.248 113 V C 2.556 178.439 176.094 -0.352 0.000 1.053 113 V CA 2.279 64.338 62.300 -0.401 0.000 1.027 113 V CB -0.594 30.863 31.823 -0.610 0.000 0.646 113 V HN 0.461 nan 8.190 nan 0.000 0.447 114 L N -1.495 119.427 121.223 -0.502 0.000 2.109 114 L HA -0.162 4.202 4.340 0.040 0.000 0.207 114 L C 2.454 178.889 176.870 -0.724 0.000 1.086 114 L CA 1.519 55.884 54.840 -0.791 0.000 0.760 114 L CB -0.397 40.765 42.059 -1.495 0.000 0.910 114 L HN 0.320 nan 8.230 nan 0.000 0.437 115 M N -0.379 118.951 119.600 -0.450 0.000 2.229 115 M HA -0.197 4.307 4.480 0.040 0.000 0.264 115 M C 2.164 178.454 176.300 -0.016 0.000 1.063 115 M CA 1.660 56.956 55.300 -0.007 0.000 1.114 115 M CB 0.053 32.748 32.600 0.158 0.000 1.387 115 M HN 0.096 nan 8.290 nan 0.000 0.420 116 K N -0.919 119.432 120.400 -0.082 0.000 2.025 116 K HA -0.113 4.231 4.320 0.040 0.000 0.207 116 K C 1.845 178.422 176.600 -0.038 0.000 1.049 116 K CA 1.529 57.786 56.287 -0.050 0.000 0.933 116 K CB -0.131 32.327 32.500 -0.069 0.000 0.714 116 K HN 0.413 nan 8.250 nan 0.000 0.438 117 C N 0.467 119.721 119.300 -0.077 0.000 2.512 117 C HA 0.135 4.619 4.460 0.040 0.000 0.276 117 C C 1.010 176.005 174.990 0.007 0.000 1.368 117 C CA -0.572 58.419 59.018 -0.045 0.000 1.755 117 C CB 0.088 27.781 27.740 -0.079 0.000 2.008 117 C HN 0.063 nan 8.230 nan 0.000 0.511 118 V N 3.169 123.093 119.914 0.016 0.000 2.530 118 V HA 0.288 4.432 4.120 0.040 0.000 0.282 118 V C -0.379 175.808 176.094 0.156 0.000 1.048 118 V CA 0.388 62.775 62.300 0.145 0.000 0.997 118 V CB 0.931 32.906 31.823 0.253 0.000 0.987 118 V HN 0.449 nan 8.190 nan 0.000 0.477 119 N N 3.318 122.119 118.700 0.168 0.000 2.480 119 N HA 0.422 5.186 4.740 0.040 0.000 0.289 119 N C -1.221 174.296 175.510 0.012 0.000 1.073 119 N CA -0.423 52.679 53.050 0.087 0.000 0.885 119 N CB 0.961 39.484 38.487 0.061 0.000 1.421 119 N HN 0.876 nan 8.380 nan 0.000 0.503 120 H N 2.031 121.004 119.070 -0.163 0.000 3.121 120 H HA 0.133 4.713 4.556 0.040 0.000 0.337 120 H C 0.125 175.350 175.328 -0.172 0.000 1.198 120 H CA -0.341 55.520 56.048 -0.311 0.000 1.274 120 H CB 1.385 30.730 29.762 -0.695 0.000 1.954 120 H HN 0.588 nan 8.280 nan 0.000 0.531 121 K N 2.229 122.176 120.400 -0.754 0.000 2.160 121 K HA -0.133 4.211 4.320 0.040 0.000 0.206 121 K C 0.330 176.793 176.600 -0.228 0.000 1.047 121 K CA 2.183 58.214 56.287 -0.427 0.000 0.930 121 K CB -0.097 32.156 32.500 -0.412 0.000 0.720 121 K HN 0.364 nan 8.250 nan 0.000 0.450 122 N N 0.458 119.123 118.700 -0.058 0.000 2.276 122 N HA 0.168 4.932 4.740 0.040 0.000 0.212 122 N C -1.026 174.525 175.510 0.069 0.000 1.127 122 N CA -0.131 52.966 53.050 0.079 0.000 0.834 122 N CB 0.501 39.047 38.487 0.098 0.000 1.014 122 N HN 0.083 nan 8.380 nan 0.000 0.491 123 I N 1.102 121.719 120.570 0.079 0.000 2.499 123 I HA 0.259 4.453 4.170 0.040 0.000 0.288 123 I C -0.076 176.047 176.117 0.010 0.000 1.048 123 I CA -1.239 60.077 61.300 0.027 0.000 1.062 123 I CB 1.383 39.453 38.000 0.118 0.000 1.238 123 I HN -0.067 nan 8.210 nan 0.000 0.426 124 I N 4.580 125.130 120.570 -0.034 0.000 2.826 124 I HA -0.104 4.090 4.170 0.040 0.000 0.295 124 I C 0.724 176.865 176.117 0.040 0.000 1.213 124 I CA 1.154 62.447 61.300 -0.013 0.000 1.436 124 I CB 0.461 38.439 38.000 -0.037 0.000 1.348 124 I HN 0.527 nan 8.210 nan 0.000 0.570 125 S N 7.638 123.355 115.700 0.028 0.000 2.489 125 S HA 0.322 4.816 4.470 0.040 0.000 0.277 125 S C -0.431 174.196 174.600 0.044 0.000 1.230 125 S CA -0.602 57.623 58.200 0.041 0.000 1.053 125 S CB 0.610 63.824 63.200 0.024 0.000 0.955 125 S HN 0.507 nan 8.310 nan 0.000 0.488 126 L N 5.263 126.519 121.223 0.055 0.000 2.410 126 L HA 0.243 4.607 4.340 0.040 0.000 0.273 126 L C 0.537 177.435 176.870 0.046 0.000 1.144 126 L CA 0.627 55.495 54.840 0.046 0.000 0.863 126 L CB 0.084 42.169 42.059 0.043 0.000 1.140 126 L HN 0.749 nan 8.230 nan 0.000 0.463 127 L N 3.545 124.801 121.223 0.054 0.000 2.357 127 L HA 0.311 4.675 4.340 0.040 0.000 0.211 127 L C 0.316 177.243 176.870 0.095 0.000 1.075 127 L CA 0.100 54.983 54.840 0.071 0.000 0.830 127 L CB -0.032 42.078 42.059 0.084 0.000 0.996 127 L HN 0.679 nan 8.230 nan 0.000 0.467 128 N N -1.437 117.328 118.700 0.108 0.000 2.859 128 N HA 0.488 5.252 4.740 0.040 0.000 0.250 128 N C -1.737 173.857 175.510 0.141 0.000 1.341 128 N CA -0.258 52.889 53.050 0.162 0.000 0.881 128 N CB 2.408 41.062 38.487 0.278 0.000 1.516 128 N HN -0.279 nan 8.380 nan 0.000 0.503 129 V N 2.056 122.078 119.914 0.181 0.000 2.808 129 V HA 0.783 4.927 4.120 0.040 0.000 0.308 129 V C -1.131 175.114 176.094 0.252 0.000 1.099 129 V CA -0.680 61.684 62.300 0.106 0.000 0.920 129 V CB 1.317 33.172 31.823 0.053 0.000 1.014 129 V HN 0.666 nan 8.190 nan 0.000 0.425 130 F N 0.735 120.793 119.950 0.181 0.000 2.779 130 F HA 0.888 5.434 4.527 0.032 0.000 0.316 130 F C -0.800 175.194 175.800 0.323 0.000 1.164 130 F CA -0.798 57.340 58.000 0.229 0.000 0.924 130 F CB 1.932 41.091 39.000 0.265 0.000 1.348 130 F HN 0.480 nan 8.300 nan 0.000 0.467 131 T N 0.600 115.518 114.554 0.607 0.000 2.916 131 T HA 0.531 4.905 4.350 0.040 0.000 0.298 131 T C -2.585 172.316 174.700 0.335 0.000 1.031 131 T CA -1.864 60.545 62.100 0.515 0.000 0.993 131 T CB 1.910 71.118 68.868 0.567 0.000 1.045 131 T HN 0.474 nan 8.240 nan 0.000 0.454 132 P HA 0.102 nan 4.420 nan 0.000 0.234 132 P C -0.165 176.910 177.300 -0.376 0.000 1.167 132 P CA 0.545 63.149 63.100 -0.828 0.000 0.763 132 P CB 0.188 31.520 31.700 -0.613 0.000 0.835 133 Q N -0.695 119.114 119.800 0.016 0.000 2.235 133 Q HA 0.278 4.642 4.340 0.040 0.000 0.256 133 Q C 1.037 177.141 176.000 0.174 0.000 0.951 133 Q CA -0.263 55.605 55.803 0.108 0.000 0.890 133 Q CB 1.053 29.927 28.738 0.227 0.000 1.279 133 Q HN -0.309 nan 8.270 nan 0.000 0.444 134 K N -0.119 120.360 120.400 0.131 0.000 2.334 134 K HA 0.157 4.501 4.320 0.040 0.000 0.195 134 K C 0.130 176.833 176.600 0.172 0.000 1.045 134 K CA 0.540 56.912 56.287 0.141 0.000 1.004 134 K CB 0.559 33.115 32.500 0.094 0.000 0.837 134 K HN 0.882 nan 8.250 nan 0.000 0.510 135 T N -3.014 111.609 114.554 0.116 0.000 2.864 135 T HA 0.290 4.664 4.350 0.040 0.000 0.299 135 T C 0.748 175.293 174.700 -0.257 0.000 1.166 135 T CA -0.827 61.282 62.100 0.016 0.000 1.007 135 T CB 1.109 69.979 68.868 0.003 0.000 1.219 135 T HN -0.142 nan 8.240 nan 0.000 0.506 136 L N 1.032 121.944 121.223 -0.519 0.000 2.046 136 L HA 0.053 4.417 4.340 0.040 0.000 0.208 136 L C 2.356 179.063 176.870 -0.270 0.000 1.077 136 L CA 2.074 56.488 54.840 -0.710 0.000 0.747 136 L CB -1.185 40.567 42.059 -0.512 0.000 0.896 136 L HN 0.829 nan 8.230 nan 0.000 0.432 137 E N -0.061 120.044 120.200 -0.158 0.000 2.070 137 E HA -0.284 4.090 4.350 0.040 0.000 0.197 137 E C 2.180 178.752 176.600 -0.047 0.000 1.004 137 E CA 1.837 58.187 56.400 -0.084 0.000 0.805 137 E CB -0.347 29.320 29.700 -0.055 0.000 0.744 137 E HN 0.677 nan 8.360 nan 0.000 0.451 138 E N -0.437 119.751 120.200 -0.020 0.000 2.299 138 E HA -0.089 4.285 4.350 0.040 0.000 0.193 138 E C -0.082 176.569 176.600 0.084 0.000 0.998 138 E CA -0.303 56.111 56.400 0.023 0.000 0.851 138 E CB -0.015 29.704 29.700 0.031 0.000 0.795 138 E HN 0.149 nan 8.360 nan 0.000 0.492 139 F N 2.753 122.643 119.950 -0.100 0.000 2.571 139 F HA -0.077 4.488 4.527 0.063 0.000 0.390 139 F C 1.011 176.883 175.800 0.119 0.000 1.043 139 F CA 0.845 58.837 58.000 -0.012 0.000 1.164 139 F CB 0.462 39.361 39.000 -0.169 0.000 1.049 139 F HN 0.073 nan 8.300 nan 0.000 0.552 140 Q N 1.943 121.625 119.800 -0.197 0.000 2.330 140 Q HA 0.238 4.602 4.340 0.040 0.000 0.254 140 Q C -0.955 174.815 176.000 -0.383 0.000 0.777 140 Q CA -0.321 55.355 55.803 -0.212 0.000 0.972 140 Q CB 0.530 29.233 28.738 -0.060 0.000 1.236 140 Q HN 0.398 nan 8.270 nan 0.000 0.508 141 D N 1.607 121.845 120.400 -0.269 0.000 2.375 141 D HA 0.461 5.125 4.640 0.040 0.000 0.247 141 D C -1.093 175.139 176.300 -0.114 0.000 1.061 141 D CA -0.454 53.395 54.000 -0.252 0.000 0.834 141 D CB 2.808 43.539 40.800 -0.114 0.000 1.247 141 D HN -0.027 nan 8.370 nan 0.000 0.489 142 V N 2.759 122.486 119.914 -0.312 0.000 2.448 142 V HA 0.324 4.469 4.120 0.040 0.000 0.295 142 V C -0.965 174.802 176.094 -0.544 0.000 1.025 142 V CA -0.729 61.454 62.300 -0.195 0.000 0.859 142 V CB 0.882 32.647 31.823 -0.098 0.000 0.988 142 V HN 0.380 nan 8.190 nan 0.000 0.431 143 Y N 4.634 124.634 120.300 -0.501 0.000 2.335 143 Y HA 0.644 5.216 4.550 0.037 0.000 0.338 143 Y C 0.013 175.581 175.900 -0.553 0.000 0.977 143 Y CA -0.793 56.887 58.100 -0.700 0.000 1.114 143 Y CB 1.593 39.281 38.460 -1.287 0.000 1.182 143 Y HN 0.412 nan 8.280 nan 0.000 0.463 144 L N 4.548 125.639 121.223 -0.220 0.000 2.296 144 L HA 0.646 5.010 4.340 0.040 0.000 0.286 144 L C -0.801 176.015 176.870 -0.090 0.000 1.023 144 L CA -1.129 53.637 54.840 -0.123 0.000 0.812 144 L CB 1.283 43.291 42.059 -0.084 0.000 1.223 144 L HN 0.307 nan 8.230 nan 0.000 0.421 145 V N 4.217 124.100 119.914 -0.052 0.000 2.398 145 V HA 0.512 4.656 4.120 0.040 0.000 0.286 145 V C 0.178 176.272 176.094 0.001 0.000 1.026 145 V CA -0.323 61.945 62.300 -0.053 0.000 0.868 145 V CB 1.575 33.346 31.823 -0.087 0.000 0.982 145 V HN 0.748 nan 8.190 nan 0.000 0.443 146 M N 3.050 122.653 119.600 0.003 0.000 2.716 146 M HA 0.497 5.001 4.480 0.040 0.000 0.307 146 M C 0.052 176.368 176.300 0.026 0.000 1.223 146 M CA -0.717 54.594 55.300 0.018 0.000 0.871 146 M CB 2.039 34.646 32.600 0.011 0.000 1.739 146 M HN 0.801 nan 8.290 nan 0.000 0.475 147 E N 1.310 121.526 120.200 0.027 0.000 2.437 147 E HA 0.135 4.509 4.350 0.040 0.000 0.263 147 E C -1.309 175.304 176.600 0.022 0.000 1.030 147 E CA -0.359 56.057 56.400 0.027 0.000 0.934 147 E CB 0.757 30.468 29.700 0.018 0.000 0.943 147 E HN 0.445 nan 8.360 nan 0.000 0.444 148 L N 4.012 125.253 121.223 0.030 0.000 2.276 148 L HA 0.265 4.629 4.340 0.040 0.000 0.286 148 L C -0.428 176.453 176.870 0.018 0.000 1.061 148 L CA -0.316 54.541 54.840 0.029 0.000 0.807 148 L CB 1.141 43.227 42.059 0.045 0.000 1.177 148 L HN 0.659 nan 8.230 nan 0.000 0.429 149 M N 2.638 122.242 119.600 0.007 0.000 2.679 149 M HA 0.331 4.835 4.480 0.040 0.000 0.287 149 M C 0.483 176.784 176.300 0.003 0.000 1.202 149 M CA -0.433 54.866 55.300 -0.001 0.000 0.911 149 M CB 0.740 33.331 32.600 -0.016 0.000 1.556 149 M HN 0.475 nan 8.290 nan 0.000 0.511 150 D N -0.010 120.390 120.400 -0.001 0.000 2.327 150 D HA 0.395 5.059 4.640 0.040 0.000 0.205 150 D C 0.174 176.472 176.300 -0.003 0.000 0.989 150 D CA 0.570 54.571 54.000 0.002 0.000 0.873 150 D CB 0.738 41.540 40.800 0.004 0.000 0.955 150 D HN 0.572 nan 8.370 nan 0.000 0.515 151 A N 0.463 123.277 122.820 -0.010 0.000 2.544 151 A HA 0.445 4.789 4.320 0.040 0.000 0.291 151 A C -1.260 176.309 177.584 -0.025 0.000 1.055 151 A CA -0.874 51.155 52.037 -0.014 0.000 0.651 151 A CB 0.791 19.785 19.000 -0.011 0.000 1.296 151 A HN 0.111 nan 8.150 nan 0.000 0.431 152 N N -0.091 118.592 118.700 -0.028 0.000 2.530 152 N HA 0.684 5.448 4.740 0.040 0.000 0.283 152 N C -0.088 175.394 175.510 -0.045 0.000 1.238 152 N CA -0.689 52.336 53.050 -0.043 0.000 0.971 152 N CB 0.230 38.689 38.487 -0.046 0.000 1.195 152 N HN 0.651 nan 8.380 nan 0.000 0.583 156 V N 1.713 121.628 119.914 0.002 0.000 2.392 156 V HA -0.234 3.910 4.120 0.040 0.000 0.249 156 V C 2.062 178.175 176.094 0.031 0.000 1.059 156 V CA 2.134 64.440 62.300 0.011 0.000 1.051 156 V CB -0.520 31.302 31.823 -0.001 0.000 0.658 156 V HN 0.299 nan 8.190 nan 0.000 0.455 157 I N -0.242 120.347 120.570 0.032 0.000 2.286 157 I HA -0.226 3.968 4.170 0.040 0.000 0.248 157 I C 2.669 178.880 176.117 0.156 0.000 1.115 157 I CA 1.078 62.421 61.300 0.070 0.000 1.392 157 I CB -0.361 37.666 38.000 0.043 0.000 1.065 157 I HN 0.293 nan 8.210 nan 0.000 0.418 158 Q N 0.690 120.535 119.800 0.076 0.000 2.135 158 Q HA -0.106 4.258 4.340 0.040 0.000 0.204 158 Q C 1.203 177.177 176.000 -0.042 0.000 0.981 158 Q CA 1.129 56.947 55.803 0.026 0.000 0.856 158 Q CB -0.532 28.202 28.738 -0.006 0.000 0.902 158 Q HN 0.600 nan 8.270 nan 0.000 0.425 159 M N 0.367 119.968 119.600 0.001 0.000 2.202 159 M HA 0.260 4.764 4.480 0.040 0.000 0.316 159 M C 0.451 176.751 176.300 -0.000 0.000 1.138 159 M CA -0.407 54.877 55.300 -0.025 0.000 1.151 159 M CB 0.479 33.079 32.600 -0.001 0.000 1.422 159 M HN -0.038 nan 8.290 nan 0.000 0.471 160 E N 1.395 121.576 120.200 -0.032 0.000 2.442 160 E HA 0.118 4.492 4.350 0.040 0.000 0.260 160 E C -1.212 175.440 176.600 0.087 0.000 1.148 160 E CA -0.594 55.812 56.400 0.010 0.000 0.976 160 E CB 0.701 30.390 29.700 -0.017 0.000 0.967 160 E HN 0.687 nan 8.360 nan 0.000 0.454 161 L N 4.081 125.354 121.223 0.085 0.000 2.265 161 L HA 0.290 4.654 4.340 0.040 0.000 0.288 161 L C -1.029 175.811 176.870 -0.050 0.000 1.058 161 L CA -0.195 54.639 54.840 -0.011 0.000 0.809 161 L CB 0.615 42.593 42.059 -0.135 0.000 1.179 161 L HN 0.884 nan 8.230 nan 0.000 0.429 162 D N 3.445 123.831 120.400 -0.023 0.000 2.457 162 D HA 0.164 4.828 4.640 0.040 0.000 0.240 162 D C 0.463 176.779 176.300 0.026 0.000 1.041 162 D CA -0.472 53.519 54.000 -0.015 0.000 0.861 162 D CB 1.062 41.900 40.800 0.063 0.000 1.394 162 D HN 0.523 nan 8.370 nan 0.000 0.473 163 H N 1.414 120.605 119.070 0.201 0.000 2.319 163 H HA -0.133 4.447 4.556 0.040 0.000 0.299 163 H C 1.513 176.937 175.328 0.161 0.000 1.092 163 H CA 1.862 58.051 56.048 0.235 0.000 1.302 163 H CB 0.255 30.150 29.762 0.221 0.000 1.373 163 H HN 0.697 nan 8.280 nan 0.000 0.497 164 E N 0.945 121.315 120.200 0.284 0.000 2.028 164 E HA -0.166 4.208 4.350 0.040 0.000 0.191 164 E C 2.524 179.324 176.600 0.334 0.000 0.988 164 E CA 0.746 57.325 56.400 0.299 0.000 0.799 164 E CB 0.145 29.984 29.700 0.232 0.000 0.755 164 E HN 0.251 nan 8.360 nan 0.000 0.447 165 R N 0.330 120.960 120.500 0.217 0.000 2.094 165 R HA -0.229 4.135 4.340 0.040 0.000 0.239 165 R C 2.500 178.911 176.300 0.185 0.000 1.137 165 R CA 2.132 58.340 56.100 0.180 0.000 0.943 165 R CB -0.385 29.985 30.300 0.117 0.000 0.850 165 R HN 0.317 nan 8.270 nan 0.000 0.433 166 M N 0.610 120.316 119.600 0.178 0.000 2.080 166 M HA -0.181 4.323 4.480 0.040 0.000 0.260 166 M C 2.214 178.656 176.300 0.236 0.000 1.068 166 M CA 2.494 57.906 55.300 0.186 0.000 1.109 166 M CB -0.074 32.653 32.600 0.212 0.000 1.342 166 M HN 0.353 nan 8.290 nan 0.000 0.405 167 S N -0.759 115.089 115.700 0.247 0.000 2.402 167 S HA -0.195 4.299 4.470 0.040 0.000 0.229 167 S C 1.893 176.656 174.600 0.271 0.000 1.021 167 S CA 0.946 59.288 58.200 0.237 0.000 0.974 167 S CB -1.130 62.033 63.200 -0.062 0.000 0.800 167 S HN 0.674 nan 8.310 nan 0.000 0.484 168 Y N 2.646 122.910 120.300 -0.061 0.000 2.128 168 Y HA -0.002 4.572 4.550 0.040 0.000 0.284 168 Y C 2.012 177.735 175.900 -0.295 0.000 1.154 168 Y CA 1.100 58.777 58.100 -0.706 0.000 1.149 168 Y CB -0.681 37.300 38.460 -0.797 0.000 0.976 168 Y HN 0.225 nan 8.280 nan 0.000 0.505 169 L N -0.861 120.287 121.223 -0.125 0.000 2.042 169 L HA -0.273 4.091 4.340 0.040 0.000 0.210 169 L C 2.484 179.276 176.870 -0.130 0.000 1.076 169 L CA 1.405 56.141 54.840 -0.174 0.000 0.749 169 L CB -0.724 41.296 42.059 -0.065 0.000 0.893 169 L HN 0.239 nan 8.230 nan 0.000 0.432 170 L N -1.851 119.366 121.223 -0.009 0.000 2.056 170 L HA -0.236 4.128 4.340 0.040 0.000 0.207 170 L C 2.623 179.515 176.870 0.036 0.000 1.078 170 L CA 1.048 55.907 54.840 0.031 0.000 0.749 170 L CB -0.671 41.469 42.059 0.135 0.000 0.901 170 L HN 0.193 nan 8.230 nan 0.000 0.433 171 Y N 1.335 121.604 120.300 -0.051 0.000 2.053 171 Y HA -0.381 4.193 4.550 0.040 0.000 0.277 171 Y C 2.721 178.555 175.900 -0.110 0.000 1.159 171 Y CA 1.957 60.035 58.100 -0.036 0.000 1.125 171 Y CB -0.489 37.933 38.460 -0.063 0.000 0.969 171 Y HN 0.165 nan 8.280 nan 0.000 0.492 172 Q N -0.481 119.103 119.800 -0.360 0.000 2.135 172 Q HA -0.264 4.100 4.340 0.040 0.000 0.204 172 Q C 2.447 178.278 176.000 -0.282 0.000 0.981 172 Q CA 2.060 57.623 55.803 -0.400 0.000 0.856 172 Q CB -0.285 28.201 28.738 -0.420 0.000 0.902 172 Q HN 0.599 nan 8.270 nan 0.000 0.425 173 M N 0.289 119.757 119.600 -0.219 0.000 2.080 173 M HA -0.143 4.361 4.480 0.040 0.000 0.260 173 M C 0.886 177.080 176.300 -0.178 0.000 1.068 173 M CA 1.133 56.327 55.300 -0.175 0.000 1.109 173 M CB -0.121 32.399 32.600 -0.133 0.000 1.342 173 M HN 0.132 nan 8.290 nan 0.000 0.405 177 I N 1.631 122.055 120.570 -0.245 0.000 2.252 177 I HA -0.022 4.172 4.170 0.040 0.000 0.245 177 I C 2.574 178.386 176.117 -0.508 0.000 1.102 177 I CA 1.856 62.948 61.300 -0.346 0.000 1.385 177 I CB -0.031 37.782 38.000 -0.312 0.000 1.064 177 I HN 0.236 nan 8.210 nan 0.000 0.414 178 K N 0.463 120.667 120.400 -0.325 0.000 2.032 178 K HA -0.319 4.025 4.320 0.040 0.000 0.209 178 K C 2.277 178.796 176.600 -0.134 0.000 1.048 178 K CA 2.054 58.221 56.287 -0.200 0.000 0.927 178 K CB -0.289 32.160 32.500 -0.085 0.000 0.712 178 K HN 0.326 nan 8.250 nan 0.000 0.441 179 H N 0.428 119.341 119.070 -0.261 0.000 2.352 179 H HA -0.071 4.509 4.556 0.039 0.000 0.299 179 H C 1.897 177.164 175.328 -0.101 0.000 1.097 179 H CA 2.157 58.065 56.048 -0.233 0.000 1.311 179 H CB -0.141 29.281 29.762 -0.567 0.000 1.377 179 H HN 0.165 nan 8.280 nan 0.000 0.504 180 L N -0.526 120.660 121.223 -0.061 0.000 2.013 180 L HA -0.281 4.083 4.340 0.040 0.000 0.212 180 L C 2.425 179.356 176.870 0.102 0.000 1.073 180 L CA 2.025 56.895 54.840 0.050 0.000 0.753 180 L CB -0.720 41.411 42.059 0.121 0.000 0.890 180 L HN 0.563 nan 8.230 nan 0.000 0.432 181 H N -1.322 117.747 119.070 -0.003 0.000 2.387 181 H HA -0.121 4.459 4.556 0.040 0.000 0.299 181 H C 2.505 177.817 175.328 -0.027 0.000 1.090 181 H CA 0.994 57.048 56.048 0.009 0.000 1.332 181 H CB 0.138 29.916 29.762 0.028 0.000 1.386 181 H HN 0.292 nan 8.280 nan 0.000 0.516 182 S N 0.466 116.189 115.700 0.038 0.000 2.402 182 S HA -0.082 4.412 4.470 0.040 0.000 0.229 182 S C 2.194 176.756 174.600 -0.063 0.000 1.021 182 S CA 0.703 58.885 58.200 -0.030 0.000 0.974 182 S CB -0.014 63.130 63.200 -0.093 0.000 0.800 182 S HN 0.491 nan 8.310 nan 0.000 0.484 183 A N 0.428 123.185 122.820 -0.105 0.000 2.235 183 A HA 0.474 4.818 4.320 0.040 0.000 0.208 183 A C 1.634 179.214 177.584 -0.006 0.000 1.172 183 A CA 0.725 52.716 52.037 -0.076 0.000 0.786 183 A CB -0.897 18.037 19.000 -0.109 0.000 0.804 183 A HN 0.836 nan 8.150 nan 0.000 0.479 184 G N -1.231 107.583 108.800 0.025 0.000 2.148 184 G HA2 -0.233 3.751 3.960 0.040 0.000 0.254 184 G HA3 -0.233 3.751 3.960 0.040 0.000 0.254 184 G C -0.056 174.889 174.900 0.075 0.000 0.981 184 G CA 0.419 45.544 45.100 0.042 0.000 0.670 184 G HN 0.445 nan 8.290 nan 0.000 0.528 185 I N 1.088 121.728 120.570 0.117 0.000 2.312 185 I HA 0.488 4.682 4.170 0.040 0.000 0.290 185 I C 0.517 176.788 176.117 0.257 0.000 1.008 185 I CA -0.712 60.684 61.300 0.159 0.000 1.226 185 I CB 1.312 39.409 38.000 0.162 0.000 1.371 185 I HN 0.060 nan 8.210 nan 0.000 0.468 186 I N 5.659 126.355 120.570 0.211 0.000 2.336 186 I HA 0.211 4.405 4.170 0.040 0.000 0.292 186 I C 1.220 177.464 176.117 0.211 0.000 0.991 186 I CA -0.484 60.960 61.300 0.241 0.000 1.227 186 I CB 1.303 39.428 38.000 0.208 0.000 1.366 186 I HN 0.653 nan 8.210 nan 0.000 0.466 187 H N 6.583 125.750 119.070 0.163 0.000 2.266 187 H HA 0.088 4.668 4.556 0.041 0.000 0.308 187 H C 1.127 176.457 175.328 0.003 0.000 1.057 187 H CA 1.860 57.959 56.048 0.085 0.000 1.330 187 H CB 0.446 30.248 29.762 0.067 0.000 1.400 187 H HN 0.604 nan 8.280 nan 0.000 0.503 188 R N -0.980 119.663 120.500 0.239 0.000 3.603 188 R HA -0.184 4.180 4.340 0.040 0.000 0.479 188 R C -0.309 176.075 176.300 0.140 0.000 0.745 188 R CA 1.335 57.481 56.100 0.077 0.000 1.476 188 R CB -1.437 28.767 30.300 -0.160 0.000 2.147 188 R HN 0.383 nan 8.270 nan 0.000 0.447 189 D N 0.372 120.971 120.400 0.331 0.000 2.837 189 D HA 0.264 4.928 4.640 0.040 0.000 0.340 189 D C -0.535 175.826 176.300 0.102 0.000 1.451 189 D CA -0.180 53.943 54.000 0.205 0.000 0.798 189 D CB 0.417 41.308 40.800 0.151 0.000 1.169 189 D HN 0.097 nan 8.370 nan 0.000 0.449 190 L N 1.663 122.806 121.223 -0.132 0.000 2.416 190 L HA 0.303 4.667 4.340 0.040 0.000 0.272 190 L C 0.546 177.286 176.870 -0.216 0.000 1.161 190 L CA 0.438 55.067 54.840 -0.352 0.000 0.845 190 L CB 0.515 42.334 42.059 -0.400 0.000 1.119 190 L HN 0.109 nan 8.230 nan 0.000 0.464 191 K N 1.815 122.021 120.400 -0.324 0.000 2.607 191 K HA 0.403 4.747 4.320 0.040 0.000 0.287 191 K C -2.826 173.502 176.600 -0.453 0.000 0.996 191 K CA -1.612 54.324 56.287 -0.587 0.000 0.876 191 K CB 1.412 33.613 32.500 -0.499 0.000 1.496 191 K HN -0.060 nan 8.250 nan 0.000 0.415 192 P HA -0.219 nan 4.420 nan 0.000 0.217 192 P C 1.127 178.321 177.300 -0.175 0.000 1.148 192 P CA 1.824 64.757 63.100 -0.278 0.000 0.828 192 P CB 0.103 31.679 31.700 -0.207 0.000 0.783 193 S N -1.061 114.547 115.700 -0.153 0.000 2.527 193 S HA -0.042 4.452 4.470 0.040 0.000 0.222 193 S C 1.262 175.809 174.600 -0.089 0.000 0.985 193 S CA 0.492 58.639 58.200 -0.089 0.000 0.921 193 S CB -1.123 62.047 63.200 -0.050 0.000 0.772 193 S HN 0.190 nan 8.310 nan 0.000 0.529 194 N N 1.167 119.798 118.700 -0.115 0.000 2.273 194 N HA 0.285 5.049 4.740 0.040 0.000 0.231 194 N C -0.426 175.007 175.510 -0.128 0.000 1.134 194 N CA -0.471 52.518 53.050 -0.101 0.000 0.856 194 N CB -0.303 38.142 38.487 -0.070 0.000 1.068 194 N HN 0.466 nan 8.380 nan 0.000 0.510 195 I N 0.554 121.043 120.570 -0.135 0.000 2.465 195 I HA 0.441 4.636 4.170 0.040 0.000 0.291 195 I C -0.495 175.559 176.117 -0.104 0.000 1.014 195 I CA -1.428 59.791 61.300 -0.135 0.000 1.093 195 I CB 2.157 40.062 38.000 -0.158 0.000 1.267 195 I HN -0.121 nan 8.210 nan 0.000 0.431 196 V N 4.202 124.060 119.914 -0.094 0.000 3.001 196 V HA 0.888 5.032 4.120 0.040 0.000 0.314 196 V C -0.462 175.591 176.094 -0.068 0.000 1.099 196 V CA -0.810 61.448 62.300 -0.069 0.000 0.989 196 V CB 1.882 33.672 31.823 -0.055 0.000 1.040 196 V HN 0.573 nan 8.190 nan 0.000 0.434 197 V N -0.755 119.128 119.914 -0.051 0.000 2.888 197 V HA 0.696 4.840 4.120 0.040 0.000 0.309 197 V C -0.583 175.497 176.094 -0.024 0.000 1.114 197 V CA -0.859 61.414 62.300 -0.045 0.000 0.940 197 V CB 1.902 33.700 31.823 -0.042 0.000 1.021 197 V HN 0.991 nan 8.190 nan 0.000 0.426 198 K N 1.681 122.071 120.400 -0.017 0.000 2.090 198 K HA 0.407 4.751 4.320 0.040 0.000 0.250 198 K C 1.516 178.121 176.600 0.008 0.000 1.004 198 K CA 0.242 56.528 56.287 -0.001 0.000 0.919 198 K CB 1.717 34.219 32.500 0.003 0.000 1.045 198 K HN 1.001 nan 8.250 nan 0.000 0.471 199 S N 0.029 115.736 115.700 0.011 0.000 2.383 199 S HA -0.181 4.313 4.470 0.040 0.000 0.229 199 S C 0.773 175.387 174.600 0.023 0.000 1.030 199 S CA 1.211 59.420 58.200 0.015 0.000 1.002 199 S CB -0.618 62.589 63.200 0.012 0.000 0.829 199 S HN 0.760 nan 8.310 nan 0.000 0.467 203 L N 1.278 122.392 121.223 -0.181 0.000 2.365 203 L HA 0.917 5.281 4.340 0.040 0.000 0.273 203 L C -1.181 175.608 176.870 -0.135 0.000 1.000 203 L CA -0.741 54.003 54.840 -0.160 0.000 0.819 203 L CB 1.791 43.727 42.059 -0.206 0.000 1.284 203 L HN 0.843 nan 8.230 nan 0.000 0.418 204 K N 4.783 125.118 120.400 -0.109 0.000 2.427 204 K HA 0.550 4.894 4.320 0.040 0.000 0.252 204 K C -1.116 175.415 176.600 -0.115 0.000 0.931 204 K CA -0.476 55.754 56.287 -0.095 0.000 0.793 204 K CB 2.383 34.840 32.500 -0.072 0.000 1.211 204 K HN 0.521 nan 8.250 nan 0.000 0.426 205 I N 4.544 125.037 120.570 -0.129 0.000 2.471 205 I HA -0.027 4.167 4.170 0.040 0.000 0.286 205 I C 1.245 177.240 176.117 -0.203 0.000 1.079 205 I CA -0.004 61.193 61.300 -0.171 0.000 1.398 205 I CB 0.549 38.436 38.000 -0.188 0.000 1.403 205 I HN 0.586 nan 8.210 nan 0.000 0.530 206 L N 4.565 125.680 121.223 -0.180 0.000 2.179 206 L HA -0.043 4.322 4.340 0.040 0.000 0.208 206 L C 0.554 177.270 176.870 -0.257 0.000 1.096 206 L CA 1.055 55.794 54.840 -0.169 0.000 0.779 206 L CB -0.146 41.848 42.059 -0.108 0.000 0.922 206 L HN 0.809 nan 8.230 nan 0.000 0.443 207 D N -3.222 116.987 120.400 -0.318 0.000 2.752 207 D HA 0.113 4.777 4.640 0.040 0.000 0.313 207 D C -0.339 175.591 176.300 -0.616 0.000 1.225 207 D CA -0.571 53.196 54.000 -0.389 0.000 0.976 207 D CB 0.636 41.365 40.800 -0.119 0.000 1.443 207 D HN -0.151 nan 8.370 nan 0.000 0.515 208 F N -0.255 119.570 119.950 -0.209 0.000 2.688 208 F HA 0.531 5.083 4.527 0.041 0.000 0.310 208 F C 1.635 177.000 175.800 -0.726 0.000 1.098 208 F CA 0.459 58.236 58.000 -0.372 0.000 1.228 208 F CB 0.868 39.769 39.000 -0.165 0.000 1.042 208 F HN 0.809 nan 8.300 nan 0.000 0.557 209 G N 1.238 109.605 108.800 -0.720 0.000 2.553 209 G HA2 -0.268 3.716 3.960 0.040 0.000 0.242 209 G HA3 -0.268 3.716 3.960 0.040 0.000 0.242 209 G C -0.335 174.436 174.900 -0.214 0.000 1.277 209 G CA -0.715 44.042 45.100 -0.573 0.000 0.910 209 G HN 0.087 nan 8.290 nan 0.000 0.576 210 L N 1.177 122.316 121.223 -0.139 0.000 2.455 210 L HA 0.490 4.854 4.340 0.040 0.000 0.272 210 L C 1.452 178.283 176.870 -0.066 0.000 1.174 210 L CA 0.064 54.847 54.840 -0.095 0.000 0.869 210 L CB 0.336 42.330 42.059 -0.107 0.000 1.130 210 L HN 1.072 nan 8.230 nan 0.000 0.474 228 Y N 1.735 122.046 120.300 0.020 0.000 2.403 228 Y HA -0.088 4.487 4.550 0.040 0.000 0.291 228 Y C 0.765 176.510 175.900 -0.257 0.000 1.143 228 Y CA 1.352 59.348 58.100 -0.175 0.000 1.257 228 Y CB -0.076 38.108 38.460 -0.460 0.000 0.984 228 Y HN 0.523 nan 8.280 nan 0.000 0.550 229 Y N -1.066 119.449 120.300 0.358 0.000 2.584 229 Y HA 0.301 4.875 4.550 0.040 0.000 0.254 229 Y C 0.638 176.766 175.900 0.381 0.000 1.177 229 Y CA -0.838 57.468 58.100 0.344 0.000 1.216 229 Y CB 0.157 38.737 38.460 0.200 0.000 1.172 229 Y HN -0.266 nan 8.280 nan 0.000 0.529 230 R N 1.359 122.084 120.500 0.376 0.000 2.308 230 R HA 0.584 4.948 4.340 0.040 0.000 0.305 230 R C 0.191 176.507 176.300 0.026 0.000 1.053 230 R CA -0.494 55.728 56.100 0.202 0.000 0.957 230 R CB 0.925 31.256 30.300 0.053 0.000 1.022 230 R HN 0.207 nan 8.270 nan 0.000 0.461 231 A N 5.387 128.148 122.820 -0.098 0.000 2.498 231 A HA 0.138 4.482 4.320 0.040 0.000 0.239 231 A C -1.527 175.749 177.584 -0.513 0.000 1.068 231 A CA -1.131 50.563 52.037 -0.573 0.000 0.766 231 A CB 0.066 18.980 19.000 -0.144 0.000 1.003 231 A HN 0.552 nan 8.150 nan 0.000 0.497 232 P HA -0.283 nan 4.420 nan 0.000 0.217 232 P C 1.391 178.654 177.300 -0.062 0.000 1.158 232 P CA 2.043 64.983 63.100 -0.268 0.000 0.887 232 P CB 0.097 31.652 31.700 -0.242 0.000 0.792 233 E N -0.656 119.529 120.200 -0.024 0.000 2.150 233 E HA -0.091 4.283 4.350 0.040 0.000 0.193 233 E C 1.966 178.571 176.600 0.010 0.000 0.985 233 E CA 1.156 57.580 56.400 0.040 0.000 0.814 233 E CB -1.373 28.384 29.700 0.094 0.000 0.752 233 E HN 0.108 nan 8.360 nan 0.000 0.466 234 V N 1.849 121.748 119.914 -0.025 0.000 2.270 234 V HA -0.212 3.932 4.120 0.040 0.000 0.245 234 V C 2.643 178.702 176.094 -0.059 0.000 1.043 234 V CA 1.564 63.835 62.300 -0.048 0.000 1.014 234 V CB -0.447 31.319 31.823 -0.094 0.000 0.645 234 V HN 0.152 nan 8.190 nan 0.000 0.447 235 I N -0.314 120.213 120.570 -0.071 0.000 2.163 235 I HA -0.272 3.922 4.170 0.040 0.000 0.243 235 I C 2.008 178.162 176.117 0.062 0.000 1.085 235 I CA 1.752 63.025 61.300 -0.044 0.000 1.347 235 I CB -0.159 37.845 38.000 0.007 0.000 1.044 235 I HN 0.250 nan 8.210 nan 0.000 0.408 236 L N 0.396 121.606 121.223 -0.022 0.000 2.599 236 L HA 0.136 4.500 4.340 0.040 0.000 0.230 236 L C 1.310 178.142 176.870 -0.062 0.000 1.141 236 L CA 0.420 55.206 54.840 -0.089 0.000 0.877 236 L CB -0.637 41.294 42.059 -0.214 0.000 1.009 236 L HN 0.501 nan 8.230 nan 0.000 0.447 237 G N 1.389 110.178 108.800 -0.018 0.000 2.246 237 G HA2 -0.290 3.694 3.960 0.040 0.000 0.273 237 G HA3 -0.290 3.694 3.960 0.040 0.000 0.273 237 G C 0.204 175.093 174.900 -0.018 0.000 1.055 237 G CA 0.705 45.803 45.100 -0.005 0.000 0.851 237 G HN 0.417 nan 8.290 nan 0.000 0.500 238 M N -0.664 118.924 119.600 -0.020 0.000 2.792 238 M HA 0.799 5.303 4.480 0.040 0.000 0.294 238 M C 1.000 177.312 176.300 0.021 0.000 1.215 238 M CA -0.220 55.056 55.300 -0.039 0.000 0.883 238 M CB 0.803 33.334 32.600 -0.116 0.000 1.620 238 M HN 0.585 nan 8.290 nan 0.000 0.511 239 G N 0.729 109.523 108.800 -0.011 0.000 2.647 239 G HA2 0.278 4.262 3.960 0.040 0.000 0.234 239 G HA3 0.278 4.262 3.960 0.040 0.000 0.234 239 G C -1.184 173.756 174.900 0.067 0.000 1.252 239 G CA -0.274 44.814 45.100 -0.020 0.000 0.846 239 G HN 0.878 nan 8.290 nan 0.000 0.589 240 Y N -1.790 118.505 120.300 -0.009 0.000 2.576 240 Y HA 0.858 5.432 4.550 0.040 0.000 0.346 240 Y C -0.216 175.681 175.900 -0.004 0.000 1.018 240 Y CA -1.463 56.638 58.100 0.002 0.000 1.050 240 Y CB 1.735 40.200 38.460 0.009 0.000 1.280 240 Y HN 0.538 nan 8.280 nan 0.000 0.474 241 K N 0.451 120.918 120.400 0.112 0.000 2.283 241 K HA 0.294 4.638 4.320 0.040 0.000 0.257 241 K C 0.363 177.001 176.600 0.063 0.000 1.066 241 K CA -0.869 55.423 56.287 0.008 0.000 0.891 241 K CB 1.809 34.305 32.500 -0.008 0.000 1.438 241 K HN 0.716 nan 8.250 nan 0.000 0.464 242 E N 0.994 121.148 120.200 -0.077 0.000 2.136 242 E HA -0.294 4.080 4.350 0.040 0.000 0.208 242 E C 1.122 177.739 176.600 0.029 0.000 1.035 242 E CA 2.304 58.556 56.400 -0.247 0.000 0.838 242 E CB -0.264 29.262 29.700 -0.291 0.000 0.748 242 E HN 0.524 nan 8.360 nan 0.000 0.459 243 N N 0.550 119.316 118.700 0.110 0.000 2.521 243 N HA -0.074 4.690 4.740 0.040 0.000 0.188 243 N C 1.483 177.124 175.510 0.217 0.000 1.146 243 N CA 0.461 53.619 53.050 0.180 0.000 0.893 243 N CB -0.238 38.343 38.487 0.157 0.000 0.975 243 N HN 0.121 nan 8.380 nan 0.000 0.451 244 V N 1.098 121.135 119.914 0.206 0.000 2.324 244 V HA -0.275 3.869 4.120 0.040 0.000 0.250 244 V C 1.213 177.458 176.094 0.251 0.000 1.060 244 V CA 2.301 64.730 62.300 0.214 0.000 1.042 244 V CB -0.462 31.473 31.823 0.187 0.000 0.650 244 V HN 0.217 nan 8.190 nan 0.000 0.450 245 D N -0.537 120.017 120.400 0.256 0.000 2.312 245 D HA -0.053 4.611 4.640 0.040 0.000 0.211 245 D C 1.997 178.419 176.300 0.203 0.000 0.964 245 D CA 0.728 54.868 54.000 0.234 0.000 0.877 245 D CB -0.062 40.900 40.800 0.270 0.000 0.924 245 D HN 0.385 nan 8.370 nan 0.000 0.515 246 I N 0.224 120.931 120.570 0.228 0.000 2.315 246 I HA -0.195 3.999 4.170 0.040 0.000 0.248 246 I C 2.320 178.565 176.117 0.213 0.000 1.117 246 I CA 0.635 62.044 61.300 0.181 0.000 1.404 246 I CB -0.767 37.339 38.000 0.176 0.000 1.071 246 I HN 0.276 nan 8.210 nan 0.000 0.419 247 W N 2.116 123.487 121.300 0.118 0.000 2.335 247 W HA -0.229 4.455 4.660 0.040 0.000 0.311 247 W C 2.481 179.097 176.519 0.162 0.000 1.213 247 W CA 1.790 59.219 57.345 0.141 0.000 1.274 247 W CB -0.332 29.215 29.460 0.144 0.000 1.148 247 W HN 0.079 nan 8.180 nan 0.000 0.498 248 S N 0.838 116.752 115.700 0.358 0.000 2.368 248 S HA -0.187 4.307 4.470 0.040 0.000 0.225 248 S C 1.847 176.510 174.600 0.105 0.000 1.030 248 S CA 1.719 60.079 58.200 0.267 0.000 0.999 248 S CB -0.742 62.588 63.200 0.215 0.000 0.844 248 S HN 0.137 nan 8.310 nan 0.000 0.459 249 V N 1.720 121.660 119.914 0.043 0.000 2.407 249 V HA -0.141 4.003 4.120 0.040 0.000 0.248 249 V C 2.587 178.654 176.094 -0.045 0.000 1.055 249 V CA 1.852 64.145 62.300 -0.011 0.000 1.049 249 V CB -1.514 30.303 31.823 -0.010 0.000 0.662 249 V HN 0.585 nan 8.190 nan 0.000 0.455 250 G N -1.037 107.709 108.800 -0.090 0.000 2.404 250 G HA2 -0.247 3.737 3.960 0.040 0.000 0.215 250 G HA3 -0.247 3.737 3.960 0.040 0.000 0.215 250 G C 1.743 176.546 174.900 -0.162 0.000 1.174 250 G CA 1.257 46.261 45.100 -0.161 0.000 0.780 250 G HN 0.532 nan 8.290 nan 0.000 0.537 251 C N 0.399 119.599 119.300 -0.167 0.000 2.413 251 C HA -0.017 4.467 4.460 0.040 0.000 0.276 251 C C 2.840 177.874 174.990 0.073 0.000 1.236 251 C CA 0.615 59.604 59.018 -0.048 0.000 1.735 251 C CB -1.025 26.794 27.740 0.131 0.000 2.031 251 C HN 0.470 nan 8.230 nan 0.000 0.474 252 I N 0.224 120.858 120.570 0.107 0.000 2.202 252 I HA -0.259 3.935 4.170 0.040 0.000 0.242 252 I C 2.669 178.775 176.117 -0.018 0.000 1.091 252 I CA 1.622 62.960 61.300 0.063 0.000 1.368 252 I CB -0.465 37.517 38.000 -0.030 0.000 1.058 252 I HN 0.384 nan 8.210 nan 0.000 0.410 253 M N 0.772 120.337 119.600 -0.058 0.000 2.086 253 M HA -0.163 4.341 4.480 0.040 0.000 0.261 253 M C 2.271 178.474 176.300 -0.162 0.000 1.067 253 M CA 2.398 57.637 55.300 -0.102 0.000 1.116 253 M CB -0.591 31.938 32.600 -0.118 0.000 1.348 253 M HN 0.283 nan 8.290 nan 0.000 0.407 254 G N -0.168 108.533 108.800 -0.166 0.000 2.440 254 G HA2 -0.303 3.681 3.960 0.040 0.000 0.218 254 G HA3 -0.303 3.681 3.960 0.040 0.000 0.218 254 G C 1.308 176.208 174.900 0.001 0.000 1.154 254 G CA 1.280 46.327 45.100 -0.090 0.000 0.767 254 G HN 0.695 nan 8.290 nan 0.000 0.552 255 E N -0.367 119.799 120.200 -0.057 0.000 2.150 255 E HA -0.032 4.342 4.350 0.040 0.000 0.193 255 E C 2.524 179.035 176.600 -0.149 0.000 0.985 255 E CA 0.470 56.824 56.400 -0.077 0.000 0.814 255 E CB -0.164 29.538 29.700 0.004 0.000 0.752 255 E HN 0.472 nan 8.360 nan 0.000 0.466 256 M N -0.109 119.400 119.600 -0.152 0.000 2.159 256 M HA -0.159 4.345 4.480 0.040 0.000 0.263 256 M C 2.167 178.194 176.300 -0.455 0.000 1.063 256 M CA 1.029 56.199 55.300 -0.218 0.000 1.110 256 M CB 0.097 32.622 32.600 -0.124 0.000 1.374 256 M HN 0.084 nan 8.290 nan 0.000 0.411 257 V N -0.417 119.264 119.914 -0.387 0.000 2.346 257 V HA -0.191 3.953 4.120 0.040 0.000 0.244 257 V C 2.238 178.056 176.094 -0.461 0.000 1.037 257 V CA 1.655 63.664 62.300 -0.485 0.000 1.029 257 V CB -0.610 30.971 31.823 -0.404 0.000 0.663 257 V HN 0.406 nan 8.190 nan 0.000 0.454 258 R N -1.680 118.675 120.500 -0.242 0.000 2.193 258 R HA -0.044 4.320 4.340 0.040 0.000 0.213 258 R C 0.977 177.186 176.300 -0.151 0.000 1.055 258 R CA 0.531 56.529 56.100 -0.171 0.000 0.995 258 R CB -0.034 30.191 30.300 -0.125 0.000 0.893 258 R HN 0.630 nan 8.270 nan 0.000 0.459 259 H N -1.525 117.503 119.070 -0.071 0.000 3.010 259 H HA -0.189 4.391 4.556 0.040 0.000 0.272 259 H C -0.601 174.686 175.328 -0.067 0.000 1.151 259 H CA 1.198 57.208 56.048 -0.063 0.000 1.159 259 H CB -1.329 28.395 29.762 -0.062 0.000 1.295 259 H HN 0.237 nan 8.280 nan 0.000 0.344 260 K N 0.337 120.716 120.400 -0.034 0.000 2.427 260 K HA 0.452 4.796 4.320 0.040 0.000 0.252 260 K C 0.363 176.874 176.600 -0.148 0.000 0.931 260 K CA -0.830 55.405 56.287 -0.086 0.000 0.793 260 K CB 2.178 34.608 32.500 -0.116 0.000 1.211 260 K HN -0.014 nan 8.250 nan 0.000 0.426 261 I N 5.104 125.564 120.570 -0.182 0.000 2.828 261 I HA -0.200 3.994 4.170 0.040 0.000 0.292 261 I C 1.622 177.506 176.117 -0.388 0.000 1.206 261 I CA 0.291 61.411 61.300 -0.299 0.000 1.420 261 I CB 0.152 37.861 38.000 -0.486 0.000 1.368 261 I HN 0.612 nan 8.210 nan 0.000 0.556 262 L N 6.304 127.231 121.223 -0.493 0.000 2.042 262 L HA -0.153 4.211 4.340 0.040 0.000 0.210 262 L C 0.526 176.897 176.870 -0.831 0.000 1.076 262 L CA 1.694 56.054 54.840 -0.801 0.000 0.749 262 L CB -0.330 40.957 42.059 -1.287 0.000 0.893 262 L HN 0.517 nan 8.230 nan 0.000 0.432 263 F N -0.049 119.774 119.950 -0.211 0.000 2.523 263 F HA 0.298 4.849 4.527 0.040 0.000 0.322 263 F C -2.077 173.629 175.800 -0.156 0.000 1.361 263 F CA -3.024 54.901 58.000 -0.125 0.000 1.151 263 F CB 0.018 39.027 39.000 0.015 0.000 1.391 263 F HN -0.135 nan 8.300 nan 0.000 0.566 264 P HA 0.123 nan 4.420 nan 0.000 0.230 264 P C 0.620 177.993 177.300 0.121 0.000 1.791 264 P CA 0.186 63.153 63.100 -0.221 0.000 1.020 264 P CB 0.263 31.810 31.700 -0.254 0.000 1.977 265 G N 2.168 111.153 108.800 0.308 0.000 2.299 265 G HA2 -0.040 3.944 3.960 0.040 0.000 0.256 265 G HA3 -0.040 3.944 3.960 0.040 0.000 0.256 265 G C 0.853 175.909 174.900 0.260 0.000 1.259 265 G CA -0.540 44.713 45.100 0.255 0.000 0.943 265 G HN 0.304 nan 8.290 nan 0.000 0.479 266 R N 1.287 121.888 120.500 0.168 0.000 2.328 266 R HA 0.105 4.469 4.340 0.040 0.000 0.206 266 R C -0.207 176.162 176.300 0.115 0.000 0.990 266 R CA 0.721 56.902 56.100 0.135 0.000 1.085 266 R CB -0.071 30.284 30.300 0.093 0.000 0.998 266 R HN 0.879 nan 8.270 nan 0.000 0.484 267 D N -3.942 116.539 120.400 0.135 0.000 2.804 267 D HA -0.142 4.522 4.640 0.040 0.000 0.309 267 D C -0.059 176.356 176.300 0.192 0.000 1.311 267 D CA -0.782 53.297 54.000 0.130 0.000 0.765 267 D CB -0.210 40.645 40.800 0.091 0.000 1.293 267 D HN -0.055 nan 8.370 nan 0.000 0.434 268 Y N -0.003 120.312 120.300 0.024 0.000 2.421 268 Y HA -0.014 4.560 4.550 0.040 0.000 0.292 268 Y C 0.714 176.638 175.900 0.040 0.000 1.136 268 Y CA 0.609 58.721 58.100 0.020 0.000 1.255 268 Y CB 0.135 38.584 38.460 -0.019 0.000 0.991 268 Y HN 0.285 nan 8.280 nan 0.000 0.552 269 I N 0.573 121.187 120.570 0.073 0.000 2.556 269 I HA -0.159 4.035 4.170 0.040 0.000 0.251 269 I C 2.027 178.262 176.117 0.196 0.000 1.105 269 I CA 1.219 62.527 61.300 0.013 0.000 1.436 269 I CB -1.172 36.733 38.000 -0.157 0.000 1.139 269 I HN 0.260 nan 8.210 nan 0.000 0.438 270 D N 0.772 121.267 120.400 0.159 0.000 2.149 270 D HA -0.285 4.380 4.640 0.040 0.000 0.198 270 D C 2.060 178.456 176.300 0.160 0.000 0.990 270 D CA 1.522 55.613 54.000 0.151 0.000 0.839 270 D CB 0.056 40.925 40.800 0.115 0.000 0.948 270 D HN 0.249 nan 8.370 nan 0.000 0.460 271 Q N -0.168 119.756 119.800 0.208 0.000 2.047 271 Q HA -0.213 4.151 4.340 0.040 0.000 0.211 271 Q C 2.170 178.284 176.000 0.190 0.000 1.005 271 Q CA 2.257 58.195 55.803 0.226 0.000 0.866 271 Q CB -1.008 27.898 28.738 0.280 0.000 0.938 271 Q HN 0.638 nan 8.270 nan 0.000 0.414 272 W N 0.432 121.770 121.300 0.062 0.000 2.338 272 W HA -0.226 4.458 4.660 0.040 0.000 0.304 272 W C 1.232 177.739 176.519 -0.021 0.000 1.212 272 W CA 1.707 59.066 57.345 0.022 0.000 1.264 272 W CB -0.374 29.145 29.460 0.099 0.000 1.142 272 W HN 0.318 nan 8.180 nan 0.000 0.512 273 N N 0.804 119.479 118.700 -0.042 0.000 2.120 273 N HA -0.197 4.567 4.740 0.040 0.000 0.188 273 N C 1.667 176.980 175.510 -0.328 0.000 1.024 273 N CA 1.838 54.757 53.050 -0.218 0.000 0.852 273 N CB -0.789 37.672 38.487 -0.042 0.000 1.003 273 N HN 0.118 nan 8.380 nan 0.000 0.424 274 K N 0.653 120.956 120.400 -0.163 0.000 2.026 274 K HA -0.024 4.320 4.320 0.040 0.000 0.208 274 K C 2.101 178.619 176.600 -0.138 0.000 1.048 274 K CA 0.640 56.874 56.287 -0.089 0.000 0.929 274 K CB -0.859 31.687 32.500 0.077 0.000 0.713 274 K HN 0.059 nan 8.250 nan 0.000 0.439 275 V N 2.602 122.303 119.914 -0.356 0.000 2.252 275 V HA -0.260 3.884 4.120 0.040 0.000 0.249 275 V C 2.446 178.223 176.094 -0.529 0.000 1.056 275 V CA 2.248 64.148 62.300 -0.668 0.000 1.022 275 V CB -0.629 30.710 31.823 -0.808 0.000 0.641 275 V HN 0.404 nan 8.190 nan 0.000 0.445 276 I N -2.029 118.107 120.570 -0.723 0.000 2.876 276 I HA -0.017 4.177 4.170 0.040 0.000 0.264 276 I C 2.152 177.946 176.117 -0.537 0.000 1.204 276 I CA 1.151 62.084 61.300 -0.612 0.000 1.485 276 I CB -0.588 36.990 38.000 -0.704 0.000 1.103 276 I HN 0.261 nan 8.210 nan 0.000 0.446 277 E N 1.437 121.219 120.200 -0.697 0.000 2.085 277 E HA -0.267 4.107 4.350 0.040 0.000 0.194 277 E C 2.135 178.582 176.600 -0.256 0.000 0.994 277 E CA 1.852 57.879 56.400 -0.622 0.000 0.801 277 E CB -0.173 29.233 29.700 -0.491 0.000 0.743 277 E HN 0.705 nan 8.360 nan 0.000 0.453 278 Q N -0.174 119.513 119.800 -0.187 0.000 2.165 278 Q HA 0.038 4.402 4.340 0.040 0.000 0.197 278 Q C 2.232 178.142 176.000 -0.150 0.000 0.952 278 Q CA 0.666 56.389 55.803 -0.132 0.000 0.848 278 Q CB 0.270 28.983 28.738 -0.040 0.000 0.931 278 Q HN 0.274 nan 8.270 nan 0.000 0.470 279 L N -0.745 120.403 121.223 -0.124 0.000 2.416 279 L HA 0.256 4.620 4.340 0.040 0.000 0.216 279 L C 0.782 177.614 176.870 -0.065 0.000 1.098 279 L CA 0.310 55.093 54.840 -0.095 0.000 0.840 279 L CB 0.090 42.148 42.059 -0.002 0.000 0.981 279 L HN 0.257 nan 8.230 nan 0.000 0.462 280 G N 0.101 108.845 108.800 -0.093 0.000 2.629 280 G HA2 -0.178 3.806 3.960 0.040 0.000 0.686 280 G HA3 -0.178 3.806 3.960 0.040 0.000 0.686 280 G C -0.325 174.541 174.900 -0.057 0.000 1.232 280 G CA -0.860 44.229 45.100 -0.019 0.000 0.803 280 G HN -0.107 nan 8.290 nan 0.000 0.638 281 T N 4.166 118.734 114.554 0.023 0.000 2.902 281 T HA 0.447 4.822 4.350 0.040 0.000 0.301 281 T C -1.089 173.632 174.700 0.034 0.000 1.012 281 T CA 0.490 62.614 62.100 0.039 0.000 1.151 281 T CB 0.796 69.726 68.868 0.104 0.000 0.946 281 T HN 0.660 nan 8.240 nan 0.000 0.542 282 P HA 0.282 nan 4.420 nan 0.000 0.276 282 P C -0.203 177.174 177.300 0.128 0.000 1.252 282 P CA -0.728 62.385 63.100 0.022 0.000 0.802 282 P CB 0.437 32.026 31.700 -0.185 0.000 1.035 283 C N 2.256 121.635 119.300 0.131 0.000 2.665 283 C HA 0.030 4.514 4.460 0.040 0.000 0.416 283 C C -0.553 174.550 174.990 0.188 0.000 1.305 283 C CA -0.451 58.652 59.018 0.142 0.000 1.903 283 C CB -1.112 26.701 27.740 0.123 0.000 2.704 283 C HN 0.565 nan 8.230 nan 0.000 0.629 284 P HA -0.144 nan 4.420 nan 0.000 0.218 284 P C 1.005 178.372 177.300 0.112 0.000 1.146 284 P CA 1.468 64.638 63.100 0.117 0.000 0.820 284 P CB 0.099 31.844 31.700 0.076 0.000 0.778 285 E N -1.611 118.661 120.200 0.120 0.000 2.106 285 E HA -0.157 4.217 4.350 0.040 0.000 0.192 285 E C 1.705 178.378 176.600 0.122 0.000 0.984 285 E CA 0.781 57.240 56.400 0.100 0.000 0.806 285 E CB -1.272 28.485 29.700 0.095 0.000 0.750 285 E HN 0.280 nan 8.360 nan 0.000 0.458 286 F N 0.902 120.883 119.950 0.052 0.000 2.095 286 F HA -0.179 4.372 4.527 0.040 0.000 0.298 286 F C 1.983 177.807 175.800 0.040 0.000 1.104 286 F CA 1.550 59.584 58.000 0.055 0.000 1.232 286 F CB -0.105 38.948 39.000 0.087 0.000 0.987 286 F HN -0.051 nan 8.300 nan 0.000 0.475 287 M N -0.025 119.619 119.600 0.073 0.000 2.296 287 M HA -0.165 4.339 4.480 0.040 0.000 0.265 287 M C 1.860 178.094 176.300 -0.111 0.000 1.064 287 M CA 1.392 56.672 55.300 -0.033 0.000 1.109 287 M CB -0.359 32.315 32.600 0.123 0.000 1.396 287 M HN 0.037 nan 8.290 nan 0.000 0.430 288 K N 0.567 120.922 120.400 -0.075 0.000 2.283 288 K HA -0.099 4.245 4.320 0.040 0.000 0.202 288 K C 1.428 177.956 176.600 -0.121 0.000 1.048 288 K CA 0.875 57.118 56.287 -0.073 0.000 0.948 288 K CB -0.028 32.453 32.500 -0.031 0.000 0.742 288 K HN 0.369 nan 8.250 nan 0.000 0.458 289 K N 0.599 120.876 120.400 -0.205 0.000 2.487 289 K HA 0.079 4.423 4.320 0.040 0.000 0.192 289 K C 0.187 176.636 176.600 -0.252 0.000 1.027 289 K CA 0.198 56.349 56.287 -0.226 0.000 1.054 289 K CB 0.088 32.435 32.500 -0.254 0.000 0.824 289 K HN 0.061 nan 8.250 nan 0.000 0.510 290 L N 1.785 122.850 121.223 -0.263 0.000 2.357 290 L HA 0.154 4.518 4.340 0.040 0.000 0.273 290 L C 0.322 177.109 176.870 -0.138 0.000 1.080 290 L CA -0.782 53.922 54.840 -0.226 0.000 0.803 290 L CB 0.975 42.894 42.059 -0.235 0.000 1.174 290 L HN 0.050 nan 8.230 nan 0.000 0.443 291 Q N 2.766 122.498 119.800 -0.114 0.000 2.428 291 Q HA -0.023 4.341 4.340 0.040 0.000 0.276 291 Q C -1.589 174.370 176.000 -0.069 0.000 1.059 291 Q CA -1.084 54.671 55.803 -0.080 0.000 0.923 291 Q CB 0.062 28.759 28.738 -0.070 0.000 1.283 291 Q HN 0.348 nan 8.270 nan 0.000 0.447 292 P HA -0.253 nan 4.420 nan 0.000 0.217 292 P C 0.951 178.233 177.300 -0.030 0.000 1.162 292 P CA 1.668 64.746 63.100 -0.037 0.000 0.901 292 P CB 0.093 31.775 31.700 -0.030 0.000 0.793 293 T N -1.276 113.257 114.554 -0.035 0.000 2.821 293 T HA -0.072 4.302 4.350 0.040 0.000 0.267 293 T C 1.765 176.447 174.700 -0.030 0.000 1.046 293 T CA 1.139 63.221 62.100 -0.031 0.000 1.139 293 T CB -0.793 68.046 68.868 -0.048 0.000 0.871 293 T HN -0.094 nan 8.240 nan 0.000 0.454 294 V N 1.278 121.156 119.914 -0.060 0.000 2.346 294 V HA -0.061 4.083 4.120 0.040 0.000 0.244 294 V C 2.546 178.622 176.094 -0.030 0.000 1.037 294 V CA 1.511 63.764 62.300 -0.078 0.000 1.029 294 V CB -0.568 31.173 31.823 -0.136 0.000 0.663 294 V HN 0.320 nan 8.190 nan 0.000 0.454 295 R N 0.660 121.133 120.500 -0.046 0.000 2.083 295 R HA -0.211 4.154 4.340 0.040 0.000 0.237 295 R C 2.340 178.647 176.300 0.012 0.000 1.137 295 R CA 2.008 58.090 56.100 -0.029 0.000 0.951 295 R CB -0.452 29.821 30.300 -0.045 0.000 0.851 295 R HN 0.510 nan 8.270 nan 0.000 0.434 296 N N 0.133 118.844 118.700 0.018 0.000 2.005 296 N HA -0.286 4.478 4.740 0.040 0.000 0.199 296 N C 1.640 177.184 175.510 0.056 0.000 1.054 296 N CA 2.104 55.174 53.050 0.032 0.000 0.864 296 N CB -0.758 37.749 38.487 0.033 0.000 1.063 296 N HN 0.345 nan 8.380 nan 0.000 0.428 297 Y N 1.411 121.691 120.300 -0.034 0.000 2.081 297 Y HA -0.233 4.341 4.550 0.040 0.000 0.280 297 Y C 2.400 178.313 175.900 0.022 0.000 1.163 297 Y CA 1.977 60.065 58.100 -0.021 0.000 1.135 297 Y CB -0.591 37.830 38.460 -0.066 0.000 0.970 297 Y HN -0.066 nan 8.280 nan 0.000 0.498 298 V N 1.609 121.543 119.914 0.033 0.000 2.261 298 V HA -0.329 3.815 4.120 0.040 0.000 0.246 298 V C 2.311 178.441 176.094 0.060 0.000 1.047 298 V CA 2.471 64.802 62.300 0.052 0.000 1.015 298 V CB -0.928 30.946 31.823 0.085 0.000 0.642 298 V HN 0.681 nan 8.190 nan 0.000 0.446 299 E N 0.246 120.474 120.200 0.046 0.000 2.285 299 E HA -0.107 4.268 4.350 0.040 0.000 0.194 299 E C 0.600 177.212 176.600 0.021 0.000 0.997 299 E CA 0.807 57.241 56.400 0.057 0.000 0.845 299 E CB -0.277 29.455 29.700 0.053 0.000 0.782 299 E HN 0.551 nan 8.360 nan 0.000 0.491 300 N N 1.528 120.216 118.700 -0.020 0.000 2.758 300 N HA 0.185 4.949 4.740 0.040 0.000 0.293 300 N C -0.831 174.640 175.510 -0.064 0.000 1.273 300 N CA 0.058 53.089 53.050 -0.032 0.000 1.022 300 N CB 0.494 38.965 38.487 -0.027 0.000 1.334 300 N HN 0.120 nan 8.380 nan 0.000 0.519 301 R N 0.463 120.936 120.500 -0.045 0.000 2.807 301 R HA 0.444 4.808 4.340 0.040 0.000 0.276 301 R C -2.512 173.792 176.300 0.007 0.000 0.979 301 R CA -1.680 54.397 56.100 -0.038 0.000 0.928 301 R CB 1.397 31.669 30.300 -0.048 0.000 1.191 301 R HN -0.040 nan 8.270 nan 0.000 0.471 302 P HA -0.062 nan 4.420 nan 0.000 0.258 302 P C -0.759 176.487 177.300 -0.089 0.000 1.187 302 P CA 0.200 63.252 63.100 -0.079 0.000 0.767 302 P CB 0.319 31.931 31.700 -0.147 0.000 0.770 303 K N 4.072 124.426 120.400 -0.077 0.000 2.466 303 K HA -0.041 4.303 4.320 0.040 0.000 0.278 303 K C -0.811 175.679 176.600 -0.184 0.000 1.048 303 K CA 0.525 56.785 56.287 -0.045 0.000 1.088 303 K CB -0.078 32.405 32.500 -0.028 0.000 0.884 303 K HN 0.386 nan 8.250 nan 0.000 0.478 304 Y N 1.567 121.844 120.300 -0.038 0.000 2.342 304 Y HA 0.253 4.827 4.550 0.040 0.000 0.334 304 Y C 0.970 176.844 175.900 -0.044 0.000 1.067 304 Y CA -0.332 57.738 58.100 -0.051 0.000 1.128 304 Y CB 1.955 40.366 38.460 -0.082 0.000 1.200 304 Y HN 0.711 nan 8.280 nan 0.000 0.464 305 A N 2.829 125.702 122.820 0.088 0.000 2.021 305 A HA 0.387 4.731 4.320 0.040 0.000 0.216 305 A C 1.429 179.045 177.584 0.053 0.000 1.163 305 A CA 0.931 52.998 52.037 0.051 0.000 0.676 305 A CB -1.001 18.011 19.000 0.019 0.000 0.818 305 A HN 1.249 nan 8.150 nan 0.000 0.453 306 G N -1.607 107.236 108.800 0.072 0.000 2.796 306 G HA2 -0.130 3.854 3.960 0.040 0.000 0.226 306 G HA3 -0.130 3.854 3.960 0.040 0.000 0.226 306 G C -0.451 174.432 174.900 -0.028 0.000 1.381 306 G CA -0.080 45.022 45.100 0.003 0.000 0.867 306 G HN 0.771 nan 8.290 nan 0.000 0.552 307 L N 0.528 121.694 121.223 -0.096 0.000 2.334 307 L HA 0.643 5.007 4.340 0.040 0.000 0.273 307 L C 1.403 178.195 176.870 -0.131 0.000 1.013 307 L CA -0.433 54.342 54.840 -0.108 0.000 0.816 307 L CB 2.135 44.103 42.059 -0.152 0.000 1.278 307 L HN 1.087 nan 8.230 nan 0.000 0.431 308 T N -2.317 112.209 114.554 -0.047 0.000 2.856 308 T HA 0.132 4.506 4.350 0.040 0.000 0.306 308 T C 0.998 175.692 174.700 -0.011 0.000 1.062 308 T CA -0.032 62.091 62.100 0.039 0.000 1.083 308 T CB 0.401 69.324 68.868 0.092 0.000 0.984 308 T HN 0.310 nan 8.240 nan 0.000 0.542 309 F N 1.690 121.687 119.950 0.078 0.000 2.216 309 F HA 0.134 4.685 4.527 0.040 0.000 0.300 309 F C -0.559 175.348 175.800 0.179 0.000 1.085 309 F CA 0.520 58.618 58.000 0.164 0.000 1.326 309 F CB -1.689 37.401 39.000 0.151 0.000 1.027 309 F HN 0.496 nan 8.300 nan 0.000 0.497 310 P HA -0.163 nan 4.420 nan 0.000 0.217 310 P C 1.276 178.635 177.300 0.097 0.000 1.150 310 P CA 1.688 64.875 63.100 0.145 0.000 0.832 310 P CB -0.031 31.720 31.700 0.086 0.000 0.787 311 K N -0.649 119.774 120.400 0.039 0.000 2.103 311 K HA 0.005 4.349 4.320 0.040 0.000 0.204 311 K C 2.001 178.533 176.600 -0.114 0.000 1.052 311 K CA 0.947 57.217 56.287 -0.028 0.000 0.945 311 K CB -0.577 31.894 32.500 -0.048 0.000 0.722 311 K HN 0.158 nan 8.250 nan 0.000 0.443 312 L N -0.294 120.809 121.223 -0.199 0.000 2.275 312 L HA -0.068 4.296 4.340 0.040 0.000 0.215 312 L C 0.119 176.541 176.870 -0.747 0.000 1.119 312 L CA 0.822 55.347 54.840 -0.525 0.000 0.790 312 L CB 0.187 41.819 42.059 -0.712 0.000 0.919 312 L HN 0.064 nan 8.230 nan 0.000 0.443 313 F N -1.347 118.623 119.950 0.034 0.000 2.872 313 F HA 0.348 4.899 4.527 0.040 0.000 0.363 313 F C -2.356 173.595 175.800 0.251 0.000 1.357 313 F CA -2.127 55.966 58.000 0.156 0.000 1.174 313 F CB 0.213 39.375 39.000 0.269 0.000 1.860 313 F HN -0.252 nan 8.300 nan 0.000 0.615 314 P HA -0.010 nan 4.420 nan 0.000 0.270 314 P C 0.832 178.324 177.300 0.319 0.000 1.221 314 P CA 0.267 63.489 63.100 0.203 0.000 0.788 314 P CB 0.977 32.739 31.700 0.104 0.000 0.904 315 D N 0.185 120.709 120.400 0.205 0.000 2.190 315 D HA -0.142 4.522 4.640 0.040 0.000 0.200 315 D C 1.657 178.116 176.300 0.265 0.000 0.992 315 D CA 1.820 55.946 54.000 0.209 0.000 0.854 315 D CB -0.385 40.475 40.800 0.100 0.000 0.936 315 D HN 0.412 nan 8.370 nan 0.000 0.462 316 S N 0.207 116.017 115.700 0.184 0.000 2.469 316 S HA -0.062 4.432 4.470 0.040 0.000 0.238 316 S C 2.095 176.767 174.600 0.119 0.000 0.998 316 S CA 0.372 58.651 58.200 0.131 0.000 0.957 316 S CB -0.370 62.877 63.200 0.079 0.000 0.764 316 S HN 0.278 nan 8.310 nan 0.000 0.514 317 L N -0.866 120.443 121.223 0.144 0.000 2.509 317 L HA 0.363 4.727 4.340 0.040 0.000 0.222 317 L C -0.032 176.697 176.870 -0.236 0.000 1.123 317 L CA 0.236 55.036 54.840 -0.066 0.000 0.856 317 L CB -0.121 41.835 42.059 -0.172 0.000 0.985 317 L HN 0.244 nan 8.230 nan 0.000 0.456 318 F N -0.661 119.334 119.950 0.075 0.000 2.556 318 F HA 0.474 5.025 4.527 0.040 0.000 0.327 318 F C -2.021 173.845 175.800 0.110 0.000 1.059 318 F CA -2.720 55.335 58.000 0.092 0.000 0.953 318 F CB 0.415 39.504 39.000 0.149 0.000 1.227 318 F HN -0.336 nan 8.300 nan 0.000 0.478 319 P HA 0.332 nan 4.420 nan 0.000 0.268 319 P C -1.116 176.332 177.300 0.247 0.000 1.205 319 P CA -0.043 63.216 63.100 0.266 0.000 0.771 319 P CB 0.756 32.625 31.700 0.281 0.000 0.858 320 A N 1.397 124.316 122.820 0.165 0.000 2.475 320 A HA 0.668 5.012 4.320 0.040 0.000 0.281 320 A C -0.735 176.904 177.584 0.091 0.000 1.263 320 A CA -0.549 51.559 52.037 0.119 0.000 0.776 320 A CB 0.206 19.268 19.000 0.103 0.000 1.347 320 A HN 0.482 nan 8.150 nan 0.000 0.443 321 D N -0.476 119.964 120.400 0.066 0.000 2.699 321 D HA -0.079 4.585 4.640 0.040 0.000 0.239 321 D C -0.124 176.212 176.300 0.059 0.000 1.136 321 D CA 1.861 55.893 54.000 0.054 0.000 0.668 321 D CB -1.572 39.258 40.800 0.050 0.000 1.060 321 D HN 1.341 nan 8.370 nan 0.000 0.429 322 S N -2.275 113.463 115.700 0.063 0.000 2.543 322 S HA 0.436 4.930 4.470 0.040 0.000 0.274 322 S C 0.863 175.498 174.600 0.057 0.000 1.149 322 S CA -1.000 57.239 58.200 0.065 0.000 0.866 322 S CB 2.211 65.465 63.200 0.089 0.000 1.111 322 S HN -0.207 nan 8.310 nan 0.000 0.457 323 E N 1.719 121.947 120.200 0.047 0.000 2.086 323 E HA -0.254 4.120 4.350 0.040 0.000 0.200 323 E C 1.572 178.194 176.600 0.036 0.000 1.012 323 E CA 2.474 58.893 56.400 0.031 0.000 0.812 323 E CB -0.818 28.898 29.700 0.026 0.000 0.743 323 E HN 0.942 nan 8.360 nan 0.000 0.453 324 H N 1.190 120.247 119.070 -0.021 0.000 2.319 324 H HA -0.093 4.487 4.556 0.040 0.000 0.297 324 H C 1.808 177.106 175.328 -0.050 0.000 1.097 324 H CA 2.112 58.140 56.048 -0.034 0.000 1.285 324 H CB 0.023 29.773 29.762 -0.021 0.000 1.368 324 H HN 0.034 nan 8.280 nan 0.000 0.495 325 N N 0.344 119.029 118.700 -0.026 0.000 2.106 325 N HA -0.110 4.654 4.740 0.040 0.000 0.188 325 N C 1.707 177.147 175.510 -0.117 0.000 1.029 325 N CA 1.363 54.382 53.050 -0.052 0.000 0.848 325 N CB -0.122 38.434 38.487 0.114 0.000 1.007 325 N HN 0.489 nan 8.380 nan 0.000 0.423 326 K N 0.537 120.894 120.400 -0.071 0.000 2.097 326 K HA -0.089 4.255 4.320 0.040 0.000 0.205 326 K C 1.933 178.443 176.600 -0.150 0.000 1.050 326 K CA 0.534 56.767 56.287 -0.090 0.000 0.938 326 K CB -0.288 32.184 32.500 -0.046 0.000 0.718 326 K HN 0.052 nan 8.250 nan 0.000 0.442 327 L N 2.182 123.310 121.223 -0.159 0.000 2.012 327 L HA -0.184 4.180 4.340 0.040 0.000 0.210 327 L C 1.967 178.699 176.870 -0.230 0.000 1.073 327 L CA 1.883 56.621 54.840 -0.171 0.000 0.748 327 L CB -0.236 41.731 42.059 -0.153 0.000 0.891 327 L HN 0.005 nan 8.230 nan 0.000 0.431 328 K N -0.426 119.743 120.400 -0.386 0.000 2.103 328 K HA 0.026 4.370 4.320 0.040 0.000 0.204 328 K C 2.098 178.480 176.600 -0.364 0.000 1.052 328 K CA 1.074 57.095 56.287 -0.443 0.000 0.945 328 K CB -0.516 31.404 32.500 -0.967 0.000 0.722 328 K HN 0.454 nan 8.250 nan 0.000 0.443 329 A N 2.243 124.835 122.820 -0.381 0.000 1.884 329 A HA -0.270 4.074 4.320 0.040 0.000 0.219 329 A C 2.409 179.691 177.584 -0.503 0.000 1.197 329 A CA 2.982 54.690 52.037 -0.548 0.000 0.637 329 A CB -0.908 17.780 19.000 -0.520 0.000 0.827 329 A HN 0.463 nan 8.150 nan 0.000 0.450 330 S N -0.691 114.828 115.700 -0.301 0.000 2.368 330 S HA -0.221 4.274 4.470 0.040 0.000 0.224 330 S C 1.962 176.465 174.600 -0.161 0.000 1.029 330 S CA 1.330 59.403 58.200 -0.212 0.000 0.988 330 S CB -0.596 62.523 63.200 -0.134 0.000 0.838 330 S HN 0.688 nan 8.310 nan 0.000 0.462 331 Q N 1.252 120.987 119.800 -0.109 0.000 2.124 331 Q HA 0.010 4.374 4.340 0.040 0.000 0.202 331 Q C 2.559 178.458 176.000 -0.168 0.000 0.977 331 Q CA 1.417 57.235 55.803 0.024 0.000 0.850 331 Q CB -0.527 28.331 28.738 0.198 0.000 0.901 331 Q HN 0.773 nan 8.270 nan 0.000 0.429 332 A N 1.122 123.650 122.820 -0.486 0.000 1.873 332 A HA -0.159 4.186 4.320 0.040 0.000 0.215 332 A C 1.991 179.319 177.584 -0.426 0.000 1.186 332 A CA 1.098 52.686 52.037 -0.748 0.000 0.616 332 A CB -0.339 18.361 19.000 -0.499 0.000 0.823 332 A HN 0.177 nan 8.150 nan 0.000 0.442 333 R N -0.592 119.719 120.500 -0.315 0.000 2.096 333 R HA -0.173 4.192 4.340 0.040 0.000 0.235 333 R C 1.995 178.160 176.300 -0.225 0.000 1.127 333 R CA 1.721 57.700 56.100 -0.202 0.000 0.968 333 R CB -0.409 29.824 30.300 -0.111 0.000 0.861 333 R HN 0.759 nan 8.270 nan 0.000 0.440 334 D N 0.309 120.593 120.400 -0.193 0.000 2.084 334 D HA -0.179 4.485 4.640 0.040 0.000 0.194 334 D C 1.855 178.003 176.300 -0.253 0.000 0.990 334 D CA 0.767 54.677 54.000 -0.149 0.000 0.826 334 D CB 0.033 40.842 40.800 0.014 0.000 0.971 334 D HN -0.002 nan 8.370 nan 0.000 0.453 335 L N 0.474 121.470 121.223 -0.378 0.000 1.990 335 L HA -0.150 4.214 4.340 0.040 0.000 0.213 335 L C 2.246 178.879 176.870 -0.395 0.000 1.072 335 L CA 1.628 56.120 54.840 -0.580 0.000 0.755 335 L CB -0.853 40.776 42.059 -0.717 0.000 0.889 335 L HN 0.269 nan 8.230 nan 0.000 0.432 336 L N -0.610 120.384 121.223 -0.381 0.000 2.051 336 L HA -0.312 4.052 4.340 0.040 0.000 0.214 336 L C 2.679 179.302 176.870 -0.412 0.000 1.076 336 L CA 1.905 56.558 54.840 -0.312 0.000 0.758 336 L CB -0.756 41.099 42.059 -0.340 0.000 0.890 336 L HN 0.604 nan 8.230 nan 0.000 0.433 337 S N -0.998 114.191 115.700 -0.851 0.000 2.447 337 S HA -0.157 4.337 4.470 0.040 0.000 0.233 337 S C 1.752 175.981 174.600 -0.619 0.000 1.006 337 S CA 0.877 58.158 58.200 -1.532 0.000 0.957 337 S CB -0.152 62.220 63.200 -1.379 0.000 0.773 337 S HN 0.442 nan 8.310 nan 0.000 0.507 338 K N -0.200 119.996 120.400 -0.340 0.000 2.354 338 K HA 0.369 4.713 4.320 0.040 0.000 0.194 338 K C 1.871 178.433 176.600 -0.062 0.000 1.045 338 K CA 0.255 56.453 56.287 -0.148 0.000 1.026 338 K CB 0.013 32.450 32.500 -0.105 0.000 0.866 338 K HN 0.382 nan 8.250 nan 0.000 0.530 339 M N 0.403 119.946 119.600 -0.096 0.000 2.412 339 M HA 0.069 4.573 4.480 0.040 0.000 0.263 339 M C 0.600 176.915 176.300 0.025 0.000 1.122 339 M CA 0.900 56.186 55.300 -0.024 0.000 1.179 339 M CB 0.165 32.718 32.600 -0.078 0.000 1.335 339 M HN -0.019 nan 8.290 nan 0.000 0.465 340 L N 2.201 123.417 121.223 -0.012 0.000 2.437 340 L HA 0.165 4.529 4.340 0.040 0.000 0.243 340 L C -0.911 176.144 176.870 0.309 0.000 1.346 340 L CA -0.509 54.329 54.840 -0.003 0.000 1.233 340 L CB -0.658 41.472 42.059 0.120 0.000 1.436 340 L HN -0.037 nan 8.230 nan 0.000 0.416 341 V N 2.051 122.207 119.914 0.403 0.000 2.378 341 V HA 0.218 4.362 4.120 0.040 0.000 0.288 341 V C 1.247 177.593 176.094 0.420 0.000 1.016 341 V CA -0.462 62.054 62.300 0.361 0.000 0.840 341 V CB 1.913 33.861 31.823 0.209 0.000 0.994 341 V HN 0.466 nan 8.190 nan 0.000 0.431 342 I N 1.461 122.174 120.570 0.239 0.000 2.118 342 I HA -0.138 4.056 4.170 0.040 0.000 0.241 342 I C 1.292 177.293 176.117 -0.193 0.000 1.070 342 I CA 1.423 62.647 61.300 -0.126 0.000 1.327 342 I CB 0.047 37.836 38.000 -0.352 0.000 1.034 342 I HN 0.664 nan 8.210 nan 0.000 0.405 343 D N 1.745 122.051 120.400 -0.156 0.000 2.363 343 D HA 0.011 4.675 4.640 0.040 0.000 0.263 343 D C -1.495 174.917 176.300 0.186 0.000 1.258 343 D CA -1.946 52.123 54.000 0.115 0.000 0.907 343 D CB 1.091 41.997 40.800 0.178 0.000 1.107 343 D HN 0.047 nan 8.370 nan 0.000 0.495 344 P HA -0.105 nan 4.420 nan 0.000 0.220 344 P C 0.949 178.340 177.300 0.151 0.000 1.148 344 P CA 0.699 63.908 63.100 0.182 0.000 0.803 344 P CB 0.112 31.914 31.700 0.170 0.000 0.782 345 A N 0.196 123.107 122.820 0.151 0.000 2.125 345 A HA -0.138 4.206 4.320 0.040 0.000 0.219 345 A C 1.999 179.646 177.584 0.106 0.000 1.156 345 A CA 1.390 53.497 52.037 0.116 0.000 0.671 345 A CB -0.850 18.218 19.000 0.113 0.000 0.794 345 A HN 0.211 nan 8.150 nan 0.000 0.459 346 K N -1.370 119.100 120.400 0.117 0.000 2.374 346 K HA 0.139 4.483 4.320 0.040 0.000 0.202 346 K C 0.587 177.246 176.600 0.098 0.000 1.040 346 K CA -0.281 56.065 56.287 0.099 0.000 1.085 346 K CB 0.591 33.149 32.500 0.097 0.000 0.873 346 K HN 0.347 nan 8.250 nan 0.000 0.539 347 R N 1.816 122.387 120.500 0.118 0.000 2.428 347 R HA 0.289 4.653 4.340 0.040 0.000 0.294 347 R C -0.305 176.059 176.300 0.105 0.000 1.000 347 R CA -0.419 55.758 56.100 0.128 0.000 0.960 347 R CB 0.818 31.230 30.300 0.187 0.000 1.076 347 R HN 0.041 nan 8.270 nan 0.000 0.475 348 I N 3.106 123.726 120.570 0.084 0.000 2.872 348 I HA -0.091 4.103 4.170 0.040 0.000 0.291 348 I C 0.437 176.610 176.117 0.094 0.000 1.216 348 I CA 0.533 61.877 61.300 0.075 0.000 1.424 348 I CB 0.829 38.860 38.000 0.050 0.000 1.351 348 I HN 0.858 nan 8.210 nan 0.000 0.592 349 S N 5.216 120.971 115.700 0.091 0.000 2.624 349 S HA 0.139 4.633 4.470 0.040 0.000 0.263 349 S C 1.005 175.669 174.600 0.107 0.000 1.287 349 S CA -0.801 57.461 58.200 0.103 0.000 0.990 349 S CB 1.624 64.879 63.200 0.091 0.000 0.950 349 S HN 0.520 nan 8.310 nan 0.000 0.561 350 V N 1.170 121.160 119.914 0.125 0.000 2.343 350 V HA -0.140 4.004 4.120 0.040 0.000 0.247 350 V C 2.231 178.380 176.094 0.091 0.000 1.051 350 V CA 2.244 64.607 62.300 0.104 0.000 1.036 350 V CB -1.059 30.830 31.823 0.110 0.000 0.654 350 V HN 0.848 nan 8.190 nan 0.000 0.451 351 D N 0.018 120.473 120.400 0.092 0.000 2.123 351 D HA -0.159 4.505 4.640 0.040 0.000 0.196 351 D C 1.927 178.280 176.300 0.088 0.000 0.992 351 D CA 1.404 55.454 54.000 0.083 0.000 0.833 351 D CB -0.335 40.508 40.800 0.072 0.000 0.954 351 D HN 0.411 nan 8.370 nan 0.000 0.455 352 D N 0.096 120.549 120.400 0.088 0.000 2.117 352 D HA -0.077 4.587 4.640 0.040 0.000 0.197 352 D C 1.974 178.354 176.300 0.133 0.000 0.987 352 D CA 1.317 55.375 54.000 0.098 0.000 0.829 352 D CB -0.395 40.458 40.800 0.088 0.000 0.961 352 D HN 0.151 nan 8.370 nan 0.000 0.460 353 A N 0.385 123.278 122.820 0.121 0.000 1.972 353 A HA -0.106 4.238 4.320 0.040 0.000 0.219 353 A C 2.311 180.009 177.584 0.190 0.000 1.169 353 A CA 0.828 52.943 52.037 0.130 0.000 0.635 353 A CB -0.678 18.366 19.000 0.074 0.000 0.810 353 A HN 0.221 nan 8.150 nan 0.000 0.446 354 L N -0.964 120.363 121.223 0.172 0.000 2.156 354 L HA -0.143 4.221 4.340 0.040 0.000 0.208 354 L C 2.424 179.434 176.870 0.233 0.000 1.095 354 L CA 0.793 55.767 54.840 0.224 0.000 0.770 354 L CB -0.266 41.902 42.059 0.182 0.000 0.914 354 L HN 0.338 nan 8.230 nan 0.000 0.439 355 Q N -1.262 118.638 119.800 0.166 0.000 2.432 355 Q HA -0.019 4.345 4.340 0.040 0.000 0.205 355 Q C 0.644 176.720 176.000 0.128 0.000 0.945 355 Q CA 0.361 56.231 55.803 0.112 0.000 0.924 355 Q CB -0.330 28.445 28.738 0.061 0.000 1.016 355 Q HN 0.423 nan 8.270 nan 0.000 0.503 356 H N 1.992 121.119 119.070 0.096 0.000 2.928 356 H HA -0.023 4.557 4.556 0.040 0.000 0.338 356 H C -1.542 173.849 175.328 0.106 0.000 1.047 356 H CA -1.225 54.878 56.048 0.092 0.000 1.435 356 H CB 1.308 31.134 29.762 0.107 0.000 1.428 356 H HN -0.131 nan 8.280 nan 0.000 0.590 357 P HA -0.232 nan 4.420 nan 0.000 0.218 357 P C 1.130 178.507 177.300 0.127 0.000 1.150 357 P CA 1.380 64.426 63.100 -0.089 0.000 0.841 357 P CB -0.212 31.363 31.700 -0.209 0.000 0.784 358 Y N -0.507 119.951 120.300 0.264 0.000 2.352 358 Y HA -0.110 4.464 4.550 0.040 0.000 0.292 358 Y C 1.937 177.978 175.900 0.234 0.000 1.136 358 Y CA 1.283 59.526 58.100 0.239 0.000 1.227 358 Y CB -0.198 38.425 38.460 0.271 0.000 0.991 358 Y HN -0.151 nan 8.280 nan 0.000 0.545 359 I N -0.248 120.506 120.570 0.308 0.000 3.445 359 I HA -0.081 4.113 4.170 0.040 0.000 0.288 359 I C 1.627 177.913 176.117 0.282 0.000 1.198 359 I CA 0.878 62.387 61.300 0.349 0.000 1.417 359 I CB -1.292 36.954 38.000 0.410 0.000 1.205 359 I HN 0.311 nan 8.210 nan 0.000 0.448 360 N N 2.485 121.297 118.700 0.187 0.000 2.453 360 N HA -0.144 4.621 4.740 0.040 0.000 0.183 360 N C 1.635 177.155 175.510 0.016 0.000 1.041 360 N CA 1.373 54.512 53.050 0.148 0.000 0.900 360 N CB -1.319 37.231 38.487 0.106 0.000 0.961 360 N HN 0.291 nan 8.380 nan 0.000 0.443 361 V N -3.312 116.513 119.914 -0.149 0.000 2.613 361 V HA -0.214 3.930 4.120 0.040 0.000 0.259 361 V C 1.411 177.187 176.094 -0.530 0.000 1.099 361 V CA 1.469 63.538 62.300 -0.384 0.000 1.115 361 V CB -1.249 30.215 31.823 -0.599 0.000 0.686 361 V HN 0.424 nan 8.190 nan 0.000 0.481 362 W N -1.696 119.464 121.300 -0.234 0.000 2.942 362 W HA 0.358 5.042 4.660 0.041 0.000 0.263 362 W C 1.193 177.465 176.519 -0.412 0.000 1.296 362 W CA -0.478 56.568 57.345 -0.499 0.000 1.504 362 W CB -0.217 28.565 29.460 -1.131 0.000 1.096 362 W HN 0.292 nan 8.180 nan 0.000 0.639 363 Y N 3.157 123.433 120.300 -0.040 0.000 2.904 363 Y HA -0.105 4.469 4.550 0.040 0.000 0.336 363 Y C 0.717 176.668 175.900 0.085 0.000 1.263 363 Y CA 0.452 58.620 58.100 0.114 0.000 1.547 363 Y CB 0.134 38.671 38.460 0.129 0.000 1.272 363 Y HN -0.163 nan 8.280 nan 0.000 0.596 379 Q N 3.266 123.134 119.800 0.112 0.000 2.341 379 Q HA 0.278 4.642 4.340 0.040 0.000 0.268 379 Q C -0.194 175.950 176.000 0.240 0.000 1.013 379 Q CA -0.812 55.118 55.803 0.212 0.000 0.798 379 Q CB 1.712 30.575 28.738 0.208 0.000 1.253 379 Q HN 0.230 nan 8.270 nan 0.000 0.457 380 L N 0.444 121.802 121.223 0.226 0.000 2.700 380 L HA 0.078 4.442 4.340 0.040 0.000 0.272 380 L C 0.182 177.209 176.870 0.260 0.000 1.176 380 L CA 0.737 55.688 54.840 0.186 0.000 0.961 380 L CB -0.406 41.745 42.059 0.152 0.000 1.249 380 L HN 0.547 nan 8.230 nan 0.000 0.487 381 D N 1.045 121.560 120.400 0.192 0.000 2.479 381 D HA -0.041 4.623 4.640 0.040 0.000 0.221 381 D C 1.706 178.088 176.300 0.136 0.000 1.104 381 D CA 0.820 54.929 54.000 0.182 0.000 0.849 381 D CB 0.727 41.611 40.800 0.139 0.000 1.072 381 D HN 0.791 nan 8.370 nan 0.000 0.502 382 E N 0.223 120.479 120.200 0.094 0.000 1.998 382 E HA -0.096 4.278 4.350 0.040 0.000 0.196 382 E C 0.681 177.302 176.600 0.035 0.000 1.003 382 E CA 0.409 56.839 56.400 0.051 0.000 0.829 382 E CB -0.207 29.504 29.700 0.018 0.000 0.777 382 E HN -0.023 nan 8.360 nan 0.000 0.460 383 R N 1.547 122.032 120.500 -0.025 0.000 2.694 383 R HA 0.137 4.501 4.340 0.040 0.000 0.268 383 R C 0.075 176.286 176.300 -0.149 0.000 1.061 383 R CA -0.068 55.925 56.100 -0.178 0.000 1.133 383 R CB 0.594 30.638 30.300 -0.427 0.000 1.020 383 R HN 0.344 nan 8.270 nan 0.000 0.475 384 E N 1.059 121.158 120.200 -0.168 0.000 2.371 384 E HA 0.101 4.475 4.350 0.040 0.000 0.257 384 E C -0.444 175.857 176.600 -0.499 0.000 1.134 384 E CA -0.008 56.328 56.400 -0.106 0.000 0.919 384 E CB 0.660 30.350 29.700 -0.018 0.000 1.025 384 E HN 0.411 nan 8.360 nan 0.000 0.438 385 H N -0.642 118.316 119.070 -0.186 0.000 3.016 385 H HA 0.159 4.741 4.556 0.043 0.000 0.362 385 H C -0.381 174.806 175.328 -0.235 0.000 1.233 385 H CA -0.602 55.159 56.048 -0.477 0.000 1.124 385 H CB 1.588 30.582 29.762 -1.281 0.000 1.850 385 H HN 0.634 nan 8.280 nan 0.000 0.549 386 T N -1.023 113.500 114.554 -0.053 0.000 2.754 386 T HA 0.179 4.553 4.350 0.040 0.000 0.286 386 T C 1.726 176.494 174.700 0.113 0.000 0.997 386 T CA -0.712 61.408 62.100 0.035 0.000 0.982 386 T CB 0.664 69.531 68.868 -0.003 0.000 1.027 386 T HN 0.370 nan 8.240 nan 0.000 0.529 387 I N 0.314 120.974 120.570 0.150 0.000 2.315 387 I HA -0.056 4.138 4.170 0.040 0.000 0.248 387 I C 2.603 178.765 176.117 0.074 0.000 1.117 387 I CA 1.532 62.958 61.300 0.209 0.000 1.404 387 I CB -1.439 36.644 38.000 0.138 0.000 1.071 387 I HN 0.808 nan 8.210 nan 0.000 0.419 388 E N 1.754 121.946 120.200 -0.013 0.000 2.077 388 E HA -0.271 4.103 4.350 0.040 0.000 0.193 388 E C 2.010 178.565 176.600 -0.075 0.000 0.989 388 E CA 1.587 57.940 56.400 -0.078 0.000 0.800 388 E CB -0.130 29.528 29.700 -0.069 0.000 0.746 388 E HN 0.266 nan 8.360 nan 0.000 0.452 389 E N -0.632 119.515 120.200 -0.087 0.000 2.150 389 E HA -0.103 4.271 4.350 0.040 0.000 0.193 389 E C 1.623 178.105 176.600 -0.198 0.000 0.985 389 E CA 1.201 57.497 56.400 -0.173 0.000 0.814 389 E CB -0.487 29.076 29.700 -0.229 0.000 0.752 389 E HN 0.458 nan 8.360 nan 0.000 0.466 390 W N 0.660 121.915 121.300 -0.074 0.000 2.381 390 W HA -0.047 4.634 4.660 0.036 0.000 0.301 390 W C 2.350 178.920 176.519 0.085 0.000 1.205 390 W CA 0.751 58.086 57.345 -0.016 0.000 1.285 390 W CB -0.029 29.500 29.460 0.115 0.000 1.133 390 W HN -0.000 nan 8.180 nan 0.000 0.521 391 K N 0.536 121.007 120.400 0.118 0.000 2.020 391 K HA -0.295 4.049 4.320 0.040 0.000 0.212 391 K C 1.842 178.556 176.600 0.189 0.000 1.050 391 K CA 2.079 58.273 56.287 -0.154 0.000 0.929 391 K CB -0.379 31.796 32.500 -0.543 0.000 0.714 391 K HN 0.163 nan 8.250 nan 0.000 0.443 392 E N 0.585 120.831 120.200 0.076 0.000 2.110 392 E HA -0.173 4.201 4.350 0.040 0.000 0.193 392 E C 2.044 178.735 176.600 0.152 0.000 0.988 392 E CA 0.839 57.296 56.400 0.096 0.000 0.804 392 E CB 0.054 29.757 29.700 0.006 0.000 0.745 392 E HN 0.224 nan 8.360 nan 0.000 0.458 393 L N 0.289 121.591 121.223 0.132 0.000 2.056 393 L HA -0.167 4.197 4.340 0.040 0.000 0.207 393 L C 2.415 179.529 176.870 0.407 0.000 1.078 393 L CA 0.883 55.826 54.840 0.172 0.000 0.749 393 L CB -0.262 41.757 42.059 -0.066 0.000 0.901 393 L HN 0.228 nan 8.230 nan 0.000 0.433 394 I N -1.645 119.247 120.570 0.536 0.000 2.202 394 I HA -0.322 3.872 4.170 0.040 0.000 0.242 394 I C 2.500 178.847 176.117 0.383 0.000 1.091 394 I CA 1.172 62.819 61.300 0.579 0.000 1.368 394 I CB -0.376 38.078 38.000 0.757 0.000 1.058 394 I HN 0.141 nan 8.210 nan 0.000 0.410 395 Y N 1.991 122.360 120.300 0.115 0.000 2.193 395 Y HA -0.287 4.271 4.550 0.013 0.000 0.285 395 Y C 2.363 178.141 175.900 -0.203 0.000 1.166 395 Y CA 1.691 59.546 58.100 -0.407 0.000 1.181 395 Y CB -0.204 37.932 38.460 -0.540 0.000 0.976 395 Y HN 0.025 nan 8.280 nan 0.000 0.520 396 K N -0.750 119.613 120.400 -0.061 0.000 2.186 396 K HA -0.119 4.225 4.320 0.040 0.000 0.202 396 K C 1.954 178.508 176.600 -0.077 0.000 1.052 396 K CA 1.019 57.242 56.287 -0.106 0.000 0.965 396 K CB -0.006 32.502 32.500 0.012 0.000 0.746 396 K HN 0.100 nan 8.250 nan 0.000 0.457 397 E N 0.618 120.822 120.200 0.007 0.000 2.106 397 E HA -0.123 4.251 4.350 0.040 0.000 0.192 397 E C 1.713 178.287 176.600 -0.044 0.000 0.984 397 E CA 0.793 57.191 56.400 -0.002 0.000 0.806 397 E CB 0.012 29.735 29.700 0.038 0.000 0.750 397 E HN -0.033 nan 8.360 nan 0.000 0.458 398 V N 0.333 120.205 119.914 -0.070 0.000 2.307 398 V HA -0.249 3.895 4.120 0.040 0.000 0.245 398 V C 2.139 178.150 176.094 -0.138 0.000 1.045 398 V CA 1.667 63.917 62.300 -0.082 0.000 1.024 398 V CB -0.379 31.392 31.823 -0.086 0.000 0.651 398 V HN 0.363 nan 8.190 nan 0.000 0.449 399 M N -0.266 119.162 119.600 -0.286 0.000 2.492 399 M HA 0.059 4.563 4.480 0.040 0.000 0.262 399 M C 0.408 176.629 176.300 -0.132 0.000 1.090 399 M CA 0.842 55.987 55.300 -0.258 0.000 1.110 399 M CB -0.822 31.517 32.600 -0.435 0.000 1.407 399 M HN 0.311 nan 8.290 nan 0.000 0.470 400 N N 1.968 120.608 118.700 -0.100 0.000 3.194 400 N HA 0.215 4.979 4.740 0.040 0.000 0.271 400 N C -0.500 174.991 175.510 -0.031 0.000 1.308 400 N CA 0.131 53.148 53.050 -0.055 0.000 1.042 400 N CB 0.446 38.906 38.487 -0.046 0.000 1.310 400 N HN 0.150 nan 8.380 nan 0.000 0.502 401 S N 0.000 115.690 115.700 -0.017 0.000 2.498 401 S HA 0.000 4.494 4.470 0.040 0.000 0.327 401 S CA 0.000 58.202 58.200 0.004 0.000 1.107 401 S CB 0.000 63.203 63.200 0.005 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517