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 3oy7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIIVGAHS SVPSGYGRVM RAIVPRISKA HEVIVFGIHA FGRSVHANIE DATA SEQUENCE EFDAQTAEHV RGLNEQGFYY SGLSEFIDVH KPDIVMIYND PIVIGNYLLA DATA SEQUENCE MGKCSHRTKI VLYVDLVSKN IRENLWWIFS HPKVVGVMAM SKCWISDICN DATA SEQUENCE YGCKVPINIV SHFVDTKTIY DARKLVGLSE YNDDVLFLNM NRNTARKRLD DATA SEQUENCE IYVLAAARFI SKYPDAKVRF LCNSHHESKF DLHSIALREL VASGVDNVFT DATA SEQUENCE HLNKIMINRT VLTDERVDMM YNACDVIVNC SSGEGFGLCS AEGAVLGKPL DATA SEQUENCE IISAVGGADD YFSGDCVYKI KPSAWISVDD RDGIGGIEGI IDVDDLVEAF DATA SEQUENCE TFFKDEKNRK EYGKRVQDFV KTKPTWDDIS SDIIDFFNSL LR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.403 32.600 -0.328 0.000 1.302 2 K N 1.962 122.297 120.400 -0.108 0.000 2.267 2 K HA 0.664 4.975 4.320 -0.016 0.000 0.282 2 K C -1.819 174.695 176.600 -0.145 0.000 1.078 2 K CA -0.462 55.769 56.287 -0.094 0.000 0.903 2 K CB 0.961 33.413 32.500 -0.080 0.000 1.111 2 K HN 0.744 nan 8.250 nan 0.000 0.475 3 L N 6.266 127.404 121.223 -0.141 0.000 2.317 3 L HA 0.497 4.828 4.340 -0.016 0.000 0.281 3 L C -0.797 176.010 176.870 -0.106 0.000 1.024 3 L CA -0.854 53.873 54.840 -0.188 0.000 0.810 3 L CB 1.178 43.092 42.059 -0.242 0.000 1.240 3 L HN 0.654 nan 8.230 nan 0.000 0.427 4 I N 5.310 125.821 120.570 -0.099 0.000 2.362 4 I HA 0.300 4.461 4.170 -0.016 0.000 0.289 4 I C -0.777 175.329 176.117 -0.018 0.000 0.994 4 I CA -0.555 60.728 61.300 -0.029 0.000 1.158 4 I CB 1.817 39.812 38.000 -0.008 0.000 1.315 4 I HN 0.430 nan 8.210 nan 0.000 0.451 5 I N 7.413 128.001 120.570 0.030 0.000 2.330 5 I HA 0.218 4.379 4.170 -0.016 0.000 0.289 5 I C -0.116 176.054 176.117 0.088 0.000 1.001 5 I CA -0.446 60.891 61.300 0.061 0.000 1.193 5 I CB 1.497 39.546 38.000 0.082 0.000 1.345 5 I HN 0.149 nan 8.210 nan 0.000 0.461 6 V N 6.349 126.291 119.914 0.047 0.000 2.304 6 V HA 0.866 4.976 4.120 -0.016 0.000 0.269 6 V C 0.579 176.728 176.094 0.092 0.000 1.036 6 V CA -0.111 62.196 62.300 0.012 0.000 0.840 6 V CB 0.186 31.814 31.823 -0.324 0.000 1.036 6 V HN 0.970 nan 8.190 nan 0.000 0.466 7 G N 3.005 111.907 108.800 0.171 0.000 2.554 7 G HA2 0.659 4.610 3.960 -0.016 0.000 0.306 7 G HA3 0.659 4.610 3.960 -0.016 0.000 0.306 7 G C -0.631 174.368 174.900 0.165 0.000 1.320 7 G CA -0.259 44.972 45.100 0.217 0.000 0.800 7 G HN 0.856 nan 8.290 nan 0.000 0.481 8 A N -0.001 122.925 122.820 0.176 0.000 2.540 8 A HA 0.416 4.726 4.320 -0.016 0.000 0.239 8 A C 0.579 178.262 177.584 0.164 0.000 1.061 8 A CA 0.025 52.163 52.037 0.169 0.000 0.758 8 A CB -0.282 18.854 19.000 0.227 0.000 0.991 8 A HN 0.792 nan 8.150 nan 0.000 0.502 9 H N 1.732 120.830 119.070 0.046 0.000 2.757 9 H HA 0.081 4.628 4.556 -0.015 0.000 0.370 9 H C 1.137 176.506 175.328 0.068 0.000 1.172 9 H CA 0.889 56.952 56.048 0.025 0.000 1.426 9 H CB 0.954 30.692 29.762 -0.040 0.000 1.438 9 H HN 0.680 nan 8.280 nan 0.000 0.612 10 S N 1.673 117.308 115.700 -0.108 0.000 2.474 10 S HA -0.145 4.316 4.470 -0.016 0.000 0.235 10 S C 2.062 176.719 174.600 0.094 0.000 0.997 10 S CA 1.049 59.245 58.200 -0.008 0.000 0.949 10 S CB -0.036 63.101 63.200 -0.106 0.000 0.766 10 S HN 0.715 nan 8.310 nan 0.000 0.517 11 S N 0.689 116.560 115.700 0.286 0.000 2.496 11 S HA 0.081 4.542 4.470 -0.016 0.000 0.224 11 S C 0.656 175.355 174.600 0.165 0.000 0.996 11 S CA -0.178 58.143 58.200 0.202 0.000 0.927 11 S CB -0.446 62.885 63.200 0.218 0.000 0.774 11 S HN 0.172 nan 8.310 nan 0.000 0.524 12 V N 4.732 124.782 119.914 0.227 0.000 2.446 12 V HA 0.236 4.346 4.120 -0.016 0.000 0.276 12 V C -2.085 174.041 176.094 0.054 0.000 1.030 12 V CA -1.291 61.136 62.300 0.212 0.000 1.033 12 V CB 0.230 32.226 31.823 0.287 0.000 0.993 12 V HN 0.321 nan 8.190 nan 0.000 0.477 13 P HA 0.196 nan 4.420 nan 0.000 0.212 13 P C -0.081 177.188 177.300 -0.052 0.000 1.816 13 P CA -0.014 63.034 63.100 -0.086 0.000 0.944 13 P CB 0.171 31.768 31.700 -0.171 0.000 1.896 14 S N -1.552 114.159 115.700 0.018 0.000 2.798 14 S HA 0.633 5.094 4.470 -0.016 0.000 0.312 14 S C 1.644 176.246 174.600 0.004 0.000 1.122 14 S CA -0.186 58.034 58.200 0.034 0.000 0.949 14 S CB 0.777 64.058 63.200 0.136 0.000 1.235 14 S HN 0.098 nan 8.310 nan 0.000 0.552 15 G N -0.201 108.548 108.800 -0.085 0.000 2.446 15 G HA2 -0.124 3.827 3.960 -0.016 0.000 0.217 15 G HA3 -0.124 3.827 3.960 -0.016 0.000 0.217 15 G C 0.980 175.789 174.900 -0.152 0.000 1.168 15 G CA 0.876 45.861 45.100 -0.191 0.000 0.771 15 G HN 0.754 nan 8.290 nan 0.000 0.551 16 Y N 0.833 121.171 120.300 0.064 0.000 2.163 16 Y HA 0.019 4.559 4.550 -0.015 0.000 0.288 16 Y C 3.105 179.119 175.900 0.190 0.000 1.136 16 Y CA 0.724 58.918 58.100 0.156 0.000 1.147 16 Y CB -0.745 37.691 38.460 -0.039 0.000 0.987 16 Y HN 0.195 nan 8.280 nan 0.000 0.509 17 G N 0.069 109.029 108.800 0.268 0.000 2.432 17 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.219 17 G HA3 -0.287 3.663 3.960 -0.016 0.000 0.219 17 G C 1.677 176.619 174.900 0.069 0.000 1.135 17 G CA 0.889 46.090 45.100 0.168 0.000 0.767 17 G HN 0.331 nan 8.290 nan 0.000 0.550 18 R N 0.390 120.908 120.500 0.030 0.000 2.083 18 R HA -0.084 4.246 4.340 -0.016 0.000 0.237 18 R C 2.679 178.893 176.300 -0.142 0.000 1.137 18 R CA 2.118 58.194 56.100 -0.040 0.000 0.951 18 R CB -0.431 29.854 30.300 -0.024 0.000 0.851 18 R HN 0.399 nan 8.270 nan 0.000 0.434 19 V N -1.527 118.317 119.914 -0.117 0.000 2.719 19 V HA -0.040 4.070 4.120 -0.016 0.000 0.252 19 V C 2.041 177.988 176.094 -0.246 0.000 1.065 19 V CA 1.023 63.136 62.300 -0.311 0.000 1.086 19 V CB -0.083 31.703 31.823 -0.062 0.000 0.700 19 V HN 0.220 nan 8.190 nan 0.000 0.467 20 M N 0.238 119.829 119.600 -0.015 0.000 2.319 20 M HA 0.047 4.518 4.480 -0.016 0.000 0.265 20 M C 2.358 178.663 176.300 0.008 0.000 1.068 20 M CA 1.417 56.742 55.300 0.041 0.000 1.118 20 M CB -0.970 31.725 32.600 0.158 0.000 1.395 20 M HN 0.385 nan 8.290 nan 0.000 0.435 21 R N -0.365 120.106 120.500 -0.048 0.000 2.189 21 R HA 0.011 4.342 4.340 -0.016 0.000 0.218 21 R C 2.094 178.333 176.300 -0.103 0.000 1.074 21 R CA 1.167 57.235 56.100 -0.053 0.000 0.991 21 R CB -0.079 30.154 30.300 -0.111 0.000 0.883 21 R HN 0.335 nan 8.270 nan 0.000 0.457 22 A N 0.373 123.006 122.820 -0.312 0.000 1.942 22 A HA 0.068 4.379 4.320 -0.016 0.000 0.209 22 A C 1.917 179.311 177.584 -0.316 0.000 1.214 22 A CA 0.169 51.913 52.037 -0.489 0.000 0.686 22 A CB -0.048 18.173 19.000 -1.298 0.000 0.871 22 A HN 0.197 nan 8.150 nan 0.000 0.460 23 I N -0.282 120.114 120.570 -0.290 0.000 2.500 23 I HA -0.111 4.050 4.170 -0.016 0.000 0.252 23 I C 2.015 178.113 176.117 -0.032 0.000 1.142 23 I CA 0.721 61.959 61.300 -0.102 0.000 1.451 23 I CB 0.268 38.234 38.000 -0.056 0.000 1.093 23 I HN 0.140 nan 8.210 nan 0.000 0.430 24 V N 2.654 122.539 119.914 -0.048 0.000 2.323 24 V HA -0.080 4.030 4.120 -0.016 0.000 0.244 24 V C -0.573 175.441 176.094 -0.134 0.000 1.041 24 V CA 1.813 64.061 62.300 -0.086 0.000 1.025 24 V CB -2.120 29.616 31.823 -0.144 0.000 0.656 24 V HN 0.382 nan 8.190 nan 0.000 0.451 25 P HA -0.115 nan 4.420 nan 0.000 0.226 25 P C 1.458 178.747 177.300 -0.018 0.000 1.153 25 P CA 1.197 64.252 63.100 -0.076 0.000 0.777 25 P CB -0.022 31.727 31.700 0.082 0.000 0.794 26 R N -0.529 119.970 120.500 -0.000 0.000 2.161 26 R HA 0.171 4.502 4.340 -0.016 0.000 0.213 26 R C 2.265 178.580 176.300 0.025 0.000 1.055 26 R CA 0.643 56.757 56.100 0.022 0.000 0.996 26 R CB -0.373 29.956 30.300 0.048 0.000 0.901 26 R HN 0.217 nan 8.270 nan 0.000 0.456 27 I N 0.096 120.685 120.570 0.032 0.000 3.251 27 I HA -0.078 4.083 4.170 -0.016 0.000 0.277 27 I C 1.558 177.695 176.117 0.033 0.000 1.268 27 I CA 0.484 61.822 61.300 0.063 0.000 1.449 27 I CB 0.163 38.238 38.000 0.125 0.000 1.083 27 I HN 0.003 nan 8.210 nan 0.000 0.464 28 S N 1.597 117.295 115.700 -0.005 0.000 2.399 28 S HA -0.177 4.283 4.470 -0.016 0.000 0.231 28 S C 1.819 176.410 174.600 -0.015 0.000 1.022 28 S CA 1.348 59.537 58.200 -0.019 0.000 0.983 28 S CB -0.250 62.920 63.200 -0.051 0.000 0.803 28 S HN 0.581 nan 8.310 nan 0.000 0.480 29 K N 0.654 121.043 120.400 -0.019 0.000 2.444 29 K HA 0.434 4.744 4.320 -0.016 0.000 0.193 29 K C 1.373 177.935 176.600 -0.063 0.000 1.024 29 K CA 0.630 56.900 56.287 -0.029 0.000 1.077 29 K CB 0.131 32.620 32.500 -0.018 0.000 0.833 29 K HN 0.266 nan 8.250 nan 0.000 0.517 30 A N 0.615 123.381 122.820 -0.090 0.000 1.999 30 A HA 0.223 4.533 4.320 -0.016 0.000 0.200 30 A C 0.185 177.492 177.584 -0.461 0.000 1.363 30 A CA 0.033 51.926 52.037 -0.240 0.000 0.844 30 A CB 0.138 19.024 19.000 -0.190 0.000 0.954 30 A HN 0.272 nan 8.150 nan 0.000 0.481 31 H N -0.821 118.257 119.070 0.014 0.000 2.985 31 H HA 0.316 4.862 4.556 -0.016 0.000 0.360 31 H C -1.249 174.068 175.328 -0.018 0.000 1.221 31 H CA -0.734 55.312 56.048 -0.004 0.000 1.121 31 H CB 1.080 30.835 29.762 -0.013 0.000 1.854 31 H HN 0.404 nan 8.280 nan 0.000 0.551 32 E N 2.232 122.506 120.200 0.122 0.000 2.220 32 E HA 0.269 4.609 4.350 -0.016 0.000 0.272 32 E C -0.679 175.936 176.600 0.024 0.000 1.099 32 E CA -0.387 56.042 56.400 0.048 0.000 0.907 32 E CB 0.205 29.921 29.700 0.027 0.000 1.022 32 E HN 0.356 nan 8.360 nan 0.000 0.428 33 V N 3.230 123.152 119.914 0.013 0.000 2.448 33 V HA 0.620 4.731 4.120 -0.016 0.000 0.295 33 V C -0.314 175.777 176.094 -0.004 0.000 1.025 33 V CA -0.989 61.309 62.300 -0.004 0.000 0.859 33 V CB 0.925 32.745 31.823 -0.006 0.000 0.988 33 V HN 0.558 nan 8.190 nan 0.000 0.431 34 I N 2.951 123.524 120.570 0.004 0.000 2.498 34 I HA 0.894 5.055 4.170 -0.016 0.000 0.290 34 I C -0.564 175.596 176.117 0.072 0.000 1.032 34 I CA -0.832 60.489 61.300 0.034 0.000 1.073 34 I CB 2.117 40.131 38.000 0.023 0.000 1.251 34 I HN 0.401 nan 8.210 nan 0.000 0.426 35 V N 5.196 125.166 119.914 0.093 0.000 2.547 35 V HA 0.383 4.494 4.120 -0.016 0.000 0.299 35 V C -0.622 175.559 176.094 0.146 0.000 1.040 35 V CA -0.378 61.978 62.300 0.094 0.000 0.913 35 V CB 1.556 33.389 31.823 0.015 0.000 0.992 35 V HN 0.700 nan 8.190 nan 0.000 0.449 36 F N 3.553 123.470 119.950 -0.055 0.000 2.359 36 F HA 0.648 5.166 4.527 -0.016 0.000 0.355 36 F C 0.976 176.754 175.800 -0.037 0.000 1.132 36 F CA -0.629 57.281 58.000 -0.151 0.000 1.246 36 F CB 0.084 38.902 39.000 -0.304 0.000 1.569 36 F HN 0.599 nan 8.300 nan 0.000 0.561 37 G N 6.248 114.971 108.800 -0.129 0.000 2.380 37 G HA2 0.436 4.387 3.960 -0.016 0.000 0.262 37 G HA3 0.436 4.387 3.960 -0.016 0.000 0.262 37 G C -0.428 174.394 174.900 -0.130 0.000 1.243 37 G CA -0.491 44.599 45.100 -0.017 0.000 0.865 37 G HN 0.727 nan 8.290 nan 0.000 0.513 38 I N -0.895 119.598 120.570 -0.128 0.000 2.693 38 I HA 0.624 4.784 4.170 -0.016 0.000 0.303 38 I C 0.162 176.045 176.117 -0.390 0.000 1.025 38 I CA -1.417 59.647 61.300 -0.394 0.000 1.086 38 I CB 1.655 39.347 38.000 -0.514 0.000 1.268 38 I HN 0.817 nan 8.210 nan 0.000 0.440 39 H N 1.229 120.098 119.070 -0.334 0.000 2.839 39 H HA -0.115 4.432 4.556 -0.016 0.000 0.298 39 H C 0.258 175.341 175.328 -0.408 0.000 1.224 39 H CA 0.388 56.196 56.048 -0.400 0.000 1.144 39 H CB -1.497 28.073 29.762 -0.320 0.000 1.372 39 H HN 0.915 nan 8.280 nan 0.000 0.408 40 A N 0.218 122.796 122.820 -0.403 0.000 2.522 40 A HA 0.256 4.567 4.320 -0.016 0.000 0.256 40 A C 0.833 178.160 177.584 -0.427 0.000 1.086 40 A CA 0.150 51.885 52.037 -0.504 0.000 0.763 40 A CB -0.104 18.320 19.000 -0.959 0.000 1.024 40 A HN 0.428 nan 8.150 nan 0.000 0.502 41 F N 2.139 121.966 119.950 -0.205 0.000 2.473 41 F HA 0.296 4.814 4.527 -0.016 0.000 0.294 41 F C 1.720 177.434 175.800 -0.143 0.000 1.103 41 F CA 1.513 59.428 58.000 -0.141 0.000 1.442 41 F CB 0.288 39.241 39.000 -0.080 0.000 1.097 41 F HN 0.723 nan 8.300 nan 0.000 0.547 42 G N -1.107 107.698 108.800 0.008 0.000 2.827 42 G HA2 0.381 4.332 3.960 -0.016 0.000 0.202 42 G HA3 0.381 4.332 3.960 -0.016 0.000 0.202 42 G C -0.810 174.050 174.900 -0.067 0.000 1.185 42 G CA -0.925 44.157 45.100 -0.030 0.000 0.920 42 G HN -0.238 nan 8.290 nan 0.000 0.550 43 R N -0.017 120.475 120.500 -0.013 0.000 2.649 43 R HA 0.508 4.838 4.340 -0.016 0.000 0.270 43 R C 0.154 176.517 176.300 0.105 0.000 1.105 43 R CA -0.183 55.927 56.100 0.016 0.000 1.193 43 R CB 1.063 31.366 30.300 0.005 0.000 1.120 43 R HN 0.388 nan 8.270 nan 0.000 0.561 44 S N 0.081 115.860 115.700 0.132 0.000 2.531 44 S HA 0.039 4.499 4.470 -0.016 0.000 0.279 44 S C 1.386 176.000 174.600 0.023 0.000 1.305 44 S CA -0.669 57.608 58.200 0.129 0.000 1.058 44 S CB 0.839 64.099 63.200 0.100 0.000 0.899 44 S HN 0.402 nan 8.310 nan 0.000 0.493 45 V N 5.031 124.908 119.914 -0.061 0.000 2.453 45 V HA -0.058 4.053 4.120 -0.016 0.000 0.247 45 V C 0.708 176.679 176.094 -0.205 0.000 1.048 45 V CA 1.408 63.607 62.300 -0.170 0.000 1.049 45 V CB -1.073 30.580 31.823 -0.282 0.000 0.672 45 V HN 0.833 nan 8.190 nan 0.000 0.457 46 H N -0.962 118.093 119.070 -0.024 0.000 2.652 46 H HA 0.470 5.017 4.556 -0.016 0.000 0.349 46 H C 0.945 176.269 175.328 -0.007 0.000 1.099 46 H CA 0.295 56.331 56.048 -0.020 0.000 1.417 46 H CB 1.151 30.894 29.762 -0.032 0.000 1.457 46 H HN 0.192 nan 8.280 nan 0.000 0.568 47 A N 2.489 125.380 122.820 0.120 0.000 2.115 47 A HA -0.014 4.296 4.320 -0.016 0.000 0.211 47 A C 1.354 178.975 177.584 0.062 0.000 1.169 47 A CA 0.548 52.626 52.037 0.068 0.000 0.787 47 A CB 0.182 19.208 19.000 0.044 0.000 0.858 47 A HN 0.675 nan 8.150 nan 0.000 0.474 48 N N -0.495 118.246 118.700 0.068 0.000 2.591 48 N HA 0.172 4.903 4.740 -0.016 0.000 0.200 48 N C 0.384 175.912 175.510 0.030 0.000 1.040 48 N CA 0.427 53.502 53.050 0.041 0.000 0.911 48 N CB -0.126 38.379 38.487 0.030 0.000 1.259 48 N HN 0.518 nan 8.380 nan 0.000 0.438 49 I N 0.321 120.895 120.570 0.008 0.000 2.692 49 I HA 0.114 4.274 4.170 -0.016 0.000 0.284 49 I C 0.475 176.599 176.117 0.012 0.000 1.159 49 I CA -0.553 60.733 61.300 -0.022 0.000 1.423 49 I CB 0.407 38.337 38.000 -0.116 0.000 1.380 49 I HN 0.044 nan 8.210 nan 0.000 0.580 50 E N 4.533 124.753 120.200 0.033 0.000 2.344 50 E HA 0.142 4.483 4.350 -0.016 0.000 0.270 50 E C -0.796 175.854 176.600 0.084 0.000 1.021 50 E CA -0.221 56.226 56.400 0.079 0.000 0.887 50 E CB 0.610 30.377 29.700 0.112 0.000 0.997 50 E HN 0.780 nan 8.360 nan 0.000 0.429 51 E N 4.468 124.730 120.200 0.103 0.000 2.275 51 E HA 0.210 4.551 4.350 -0.016 0.000 0.270 51 E C -1.740 174.954 176.600 0.157 0.000 0.882 51 E CA -0.766 55.687 56.400 0.088 0.000 0.758 51 E CB 1.000 30.685 29.700 -0.027 0.000 1.195 51 E HN 0.391 nan 8.360 nan 0.000 0.419 52 F N 3.745 123.678 119.950 -0.028 0.000 2.410 52 F HA 0.227 4.744 4.527 -0.016 0.000 0.349 52 F C 0.004 175.673 175.800 -0.219 0.000 1.117 52 F CA -0.633 57.297 58.000 -0.116 0.000 1.104 52 F CB 1.008 39.837 39.000 -0.285 0.000 1.122 52 F HN 0.338 nan 8.300 nan 0.000 0.483 53 D N 5.272 125.250 120.400 -0.705 0.000 2.402 53 D HA 0.211 4.842 4.640 -0.016 0.000 0.235 53 D C 0.681 176.431 176.300 -0.917 0.000 1.226 53 D CA 0.264 53.873 54.000 -0.652 0.000 0.918 53 D CB 1.400 41.873 40.800 -0.546 0.000 1.043 53 D HN 0.752 nan 8.370 nan 0.000 0.506 54 A N 3.736 126.129 122.820 -0.710 0.000 2.067 54 A HA -0.138 4.173 4.320 -0.016 0.000 0.217 54 A C 1.915 179.159 177.584 -0.566 0.000 1.156 54 A CA 0.828 52.497 52.037 -0.613 0.000 0.683 54 A CB -0.136 18.472 19.000 -0.654 0.000 0.808 54 A HN 0.633 nan 8.150 nan 0.000 0.455 55 Q N -0.012 119.451 119.800 -0.563 0.000 2.083 55 Q HA -0.141 4.190 4.340 -0.016 0.000 0.198 55 Q C 2.142 177.750 176.000 -0.654 0.000 0.969 55 Q CA 2.131 57.600 55.803 -0.557 0.000 0.838 55 Q CB -0.239 28.153 28.738 -0.577 0.000 0.900 55 Q HN 0.738 nan 8.270 nan 0.000 0.436 56 T N -1.883 112.299 114.554 -0.621 0.000 2.857 56 T HA 0.043 4.383 4.350 -0.016 0.000 0.266 56 T C 1.896 176.366 174.700 -0.384 0.000 1.048 56 T CA 0.927 62.726 62.100 -0.501 0.000 1.139 56 T CB -0.433 68.186 68.868 -0.415 0.000 0.874 56 T HN 0.310 nan 8.240 nan 0.000 0.455 57 A N 1.639 124.152 122.820 -0.512 0.000 1.972 57 A HA -0.076 4.235 4.320 -0.016 0.000 0.219 57 A C 2.325 179.609 177.584 -0.500 0.000 1.169 57 A CA 1.727 53.486 52.037 -0.463 0.000 0.635 57 A CB -0.792 17.898 19.000 -0.517 0.000 0.810 57 A HN 0.709 nan 8.150 nan 0.000 0.446 58 E N -0.868 118.956 120.200 -0.626 0.000 2.106 58 E HA -0.217 4.124 4.350 -0.016 0.000 0.192 58 E C 1.750 178.352 176.600 0.002 0.000 0.984 58 E CA 0.996 57.208 56.400 -0.314 0.000 0.806 58 E CB -0.273 29.331 29.700 -0.161 0.000 0.750 58 E HN 0.859 nan 8.360 nan 0.000 0.458 59 H N -0.743 118.211 119.070 -0.194 0.000 2.423 59 H HA -0.061 4.485 4.556 -0.015 0.000 0.297 59 H C 2.227 177.498 175.328 -0.095 0.000 1.075 59 H CA 0.970 56.942 56.048 -0.127 0.000 1.342 59 H CB 0.519 30.194 29.762 -0.145 0.000 1.395 59 H HN 0.098 nan 8.280 nan 0.000 0.530 60 V N 0.649 120.570 119.914 0.012 0.000 2.323 60 V HA -0.200 3.911 4.120 -0.016 0.000 0.244 60 V C 2.306 178.410 176.094 0.016 0.000 1.041 60 V CA 1.560 63.857 62.300 -0.006 0.000 1.025 60 V CB -0.319 31.483 31.823 -0.034 0.000 0.656 60 V HN 0.241 nan 8.190 nan 0.000 0.451 61 R N -0.020 120.498 120.500 0.031 0.000 2.276 61 R HA 0.112 4.442 4.340 -0.016 0.000 0.203 61 R C 1.210 177.552 176.300 0.070 0.000 1.017 61 R CA 0.805 56.952 56.100 0.079 0.000 1.010 61 R CB 0.047 30.441 30.300 0.158 0.000 0.900 61 R HN 0.597 nan 8.270 nan 0.000 0.469 62 G N 0.419 109.245 108.800 0.044 0.000 2.325 62 G HA2 -0.201 3.750 3.960 -0.016 0.000 0.248 62 G HA3 -0.201 3.750 3.960 -0.016 0.000 0.248 62 G C -0.567 174.356 174.900 0.037 0.000 1.108 62 G CA -0.212 44.900 45.100 0.020 0.000 0.881 62 G HN 0.168 nan 8.290 nan 0.000 0.494 63 L N -0.131 121.127 121.223 0.057 0.000 2.333 63 L HA 0.645 4.975 4.340 -0.016 0.000 0.263 63 L C 0.393 177.302 176.870 0.064 0.000 1.014 63 L CA -1.150 53.743 54.840 0.088 0.000 0.820 63 L CB 1.911 44.077 42.059 0.177 0.000 1.352 63 L HN 0.360 nan 8.230 nan 0.000 0.421 64 N N 0.186 118.928 118.700 0.070 0.000 2.644 64 N HA 0.099 4.830 4.740 -0.016 0.000 0.313 64 N C -0.637 174.942 175.510 0.115 0.000 1.863 64 N CA -0.363 52.726 53.050 0.065 0.000 0.918 64 N CB 0.720 39.216 38.487 0.015 0.000 1.320 64 N HN 0.658 nan 8.380 nan 0.000 0.490 65 E N 1.004 121.301 120.200 0.162 0.000 2.379 65 E HA 0.000 4.341 4.350 -0.016 0.000 0.209 65 E C -0.093 176.662 176.600 0.259 0.000 1.284 65 E CA -0.061 56.469 56.400 0.216 0.000 1.333 65 E CB -0.145 29.703 29.700 0.246 0.000 1.307 65 E HN 0.409 nan 8.360 nan 0.000 0.441 66 Q N -1.962 117.957 119.800 0.198 0.000 2.284 66 Q HA -0.309 4.022 4.340 -0.016 0.000 0.205 66 Q C 0.998 177.010 176.000 0.019 0.000 0.682 66 Q CA 0.586 56.498 55.803 0.181 0.000 1.401 66 Q CB -1.389 27.579 28.738 0.384 0.000 1.643 66 Q HN 0.682 nan 8.270 nan 0.000 0.717 67 G N -1.753 107.025 108.800 -0.038 0.000 2.195 67 G HA2 -0.311 3.640 3.960 -0.016 0.000 0.224 67 G HA3 -0.311 3.640 3.960 -0.016 0.000 0.224 67 G C 0.315 174.915 174.900 -0.500 0.000 0.990 67 G CA 0.272 45.223 45.100 -0.248 0.000 0.639 67 G HN 0.295 nan 8.290 nan 0.000 0.514 68 F N -0.896 118.882 119.950 -0.287 0.000 2.206 68 F HA 0.306 4.823 4.527 -0.016 0.000 0.298 68 F C 1.438 177.080 175.800 -0.264 0.000 1.090 68 F CA 1.085 58.803 58.000 -0.470 0.000 1.323 68 F CB -0.174 38.266 39.000 -0.934 0.000 1.028 68 F HN 0.282 nan 8.300 nan 0.000 0.492 69 Y N 0.077 120.265 120.300 -0.186 0.000 2.973 69 Y HA -0.348 4.192 4.550 -0.016 0.000 0.153 69 Y C 0.150 176.121 175.900 0.120 0.000 1.748 69 Y CA -0.759 57.353 58.100 0.020 0.000 0.920 69 Y CB -2.029 36.499 38.460 0.113 0.000 1.478 69 Y HN 0.270 nan 8.280 nan 0.000 0.366 70 Y N -0.233 120.101 120.300 0.057 0.000 2.286 70 Y HA -0.139 4.401 4.550 -0.016 0.000 0.293 70 Y C 2.294 178.095 175.900 -0.165 0.000 1.124 70 Y CA 1.264 59.342 58.100 -0.038 0.000 1.178 70 Y CB -0.257 38.140 38.460 -0.105 0.000 1.010 70 Y HN 0.414 nan 8.280 nan 0.000 0.536 71 S N -0.380 115.251 115.700 -0.115 0.000 2.447 71 S HA -0.092 4.369 4.470 -0.016 0.000 0.233 71 S C 2.052 176.473 174.600 -0.298 0.000 1.006 71 S CA 1.104 59.212 58.200 -0.153 0.000 0.957 71 S CB -0.445 62.720 63.200 -0.058 0.000 0.773 71 S HN 0.635 nan 8.310 nan 0.000 0.507 72 G N 0.216 108.567 108.800 -0.749 0.000 3.126 72 G HA2 0.164 4.114 3.960 -0.016 0.000 0.224 72 G HA3 0.164 4.114 3.960 -0.016 0.000 0.224 72 G C 1.054 175.870 174.900 -0.140 0.000 1.142 72 G CA -0.205 44.610 45.100 -0.476 0.000 0.759 72 G HN 0.376 nan 8.290 nan 0.000 0.550 73 L N 0.761 121.856 121.223 -0.213 0.000 2.156 73 L HA 0.113 4.444 4.340 -0.016 0.000 0.208 73 L C 2.749 179.567 176.870 -0.087 0.000 1.095 73 L CA 1.500 56.174 54.840 -0.276 0.000 0.770 73 L CB -0.218 41.629 42.059 -0.354 0.000 0.914 73 L HN 0.120 nan 8.230 nan 0.000 0.439 74 S N -0.603 115.074 115.700 -0.040 0.000 2.356 74 S HA -0.199 4.262 4.470 -0.016 0.000 0.223 74 S C 1.892 176.509 174.600 0.029 0.000 1.032 74 S CA 1.406 59.606 58.200 0.001 0.000 1.005 74 S CB -0.329 62.875 63.200 0.006 0.000 0.867 74 S HN 0.513 nan 8.310 nan 0.000 0.449 75 E N 0.148 120.377 120.200 0.049 0.000 2.152 75 E HA -0.092 4.248 4.350 -0.016 0.000 0.192 75 E C 1.734 178.389 176.600 0.092 0.000 0.983 75 E CA 0.614 57.056 56.400 0.070 0.000 0.818 75 E CB -0.151 29.607 29.700 0.097 0.000 0.758 75 E HN 0.515 nan 8.360 nan 0.000 0.467 76 F N 0.939 120.858 119.950 -0.052 0.000 2.163 76 F HA -0.059 4.459 4.527 -0.016 0.000 0.297 76 F C 2.150 177.965 175.800 0.025 0.000 1.094 76 F CA 1.091 59.060 58.000 -0.051 0.000 1.290 76 F CB -0.072 38.811 39.000 -0.195 0.000 1.017 76 F HN -0.055 nan 8.300 nan 0.000 0.483 77 I N -0.004 120.590 120.570 0.040 0.000 2.439 77 I HA -0.242 3.919 4.170 -0.016 0.000 0.251 77 I C 1.680 177.760 176.117 -0.062 0.000 1.139 77 I CA 1.075 62.357 61.300 -0.029 0.000 1.438 77 I CB -0.516 37.491 38.000 0.012 0.000 1.085 77 I HN 0.035 nan 8.210 nan 0.000 0.427 78 D N 0.472 120.855 120.400 -0.029 0.000 2.178 78 D HA -0.126 4.505 4.640 -0.016 0.000 0.201 78 D C 2.266 178.504 176.300 -0.104 0.000 0.980 78 D CA 1.096 55.079 54.000 -0.029 0.000 0.842 78 D CB -0.169 40.628 40.800 -0.004 0.000 0.948 78 D HN 0.190 nan 8.370 nan 0.000 0.472 79 V N -0.038 119.774 119.914 -0.170 0.000 2.446 79 V HA -0.124 3.987 4.120 -0.016 0.000 0.244 79 V C 1.617 177.458 176.094 -0.421 0.000 1.039 79 V CA 1.260 63.384 62.300 -0.294 0.000 1.045 79 V CB -0.495 31.103 31.823 -0.374 0.000 0.681 79 V HN 0.183 nan 8.190 nan 0.000 0.459 80 H N -0.096 118.750 119.070 -0.374 0.000 2.548 80 H HA 0.206 4.753 4.556 -0.016 0.000 0.268 80 H C 0.611 175.722 175.328 -0.362 0.000 0.975 80 H CA -0.223 55.601 56.048 -0.373 0.000 1.195 80 H CB -0.160 29.305 29.762 -0.495 0.000 1.397 80 H HN 0.274 nan 8.280 nan 0.000 0.572 81 K N 1.470 121.648 120.400 -0.369 0.000 4.444 81 K HA -0.144 4.167 4.320 -0.016 0.000 0.281 81 K C -2.687 173.466 176.600 -0.745 0.000 0.817 81 K CA 0.021 55.791 56.287 -0.862 0.000 0.793 81 K CB -0.716 31.380 32.500 -0.674 0.000 1.784 81 K HN 0.401 nan 8.250 nan 0.000 0.424 82 P HA 0.109 nan 4.420 nan 0.000 0.278 82 P C -0.025 177.255 177.300 -0.033 0.000 1.258 82 P CA -0.351 62.639 63.100 -0.184 0.000 0.811 82 P CB 0.842 32.475 31.700 -0.112 0.000 1.063 83 D N 0.142 120.504 120.400 -0.063 0.000 2.183 83 D HA 0.118 4.749 4.640 -0.016 0.000 0.205 83 D C 0.597 176.843 176.300 -0.091 0.000 0.962 83 D CA 1.347 55.318 54.000 -0.048 0.000 0.849 83 D CB 0.423 41.156 40.800 -0.113 0.000 0.978 83 D HN 0.336 nan 8.370 nan 0.000 0.488 84 I N 0.812 121.283 120.570 -0.166 0.000 2.607 84 I HA 0.150 4.310 4.170 -0.016 0.000 0.290 84 I C -1.020 174.994 176.117 -0.172 0.000 1.129 84 I CA -0.680 60.496 61.300 -0.206 0.000 1.042 84 I CB 3.282 41.033 38.000 -0.414 0.000 1.242 84 I HN -0.397 nan 8.210 nan 0.000 0.421 85 V N 6.529 126.385 119.914 -0.097 0.000 2.384 85 V HA 0.430 4.540 4.120 -0.016 0.000 0.287 85 V C -0.055 176.021 176.094 -0.030 0.000 1.020 85 V CA -0.484 61.775 62.300 -0.069 0.000 0.850 85 V CB 1.711 33.503 31.823 -0.052 0.000 0.987 85 V HN 0.669 nan 8.190 nan 0.000 0.436 86 M N 6.766 126.362 119.600 -0.005 0.000 2.268 86 M HA 0.637 5.108 4.480 -0.016 0.000 0.344 86 M C -1.466 174.884 176.300 0.084 0.000 1.106 86 M CA -0.377 54.980 55.300 0.095 0.000 1.010 86 M CB 1.140 33.841 32.600 0.168 0.000 1.649 86 M HN 0.539 nan 8.290 nan 0.000 0.443 87 I N 5.280 125.923 120.570 0.122 0.000 2.406 87 I HA 0.316 4.477 4.170 -0.016 0.000 0.290 87 I C -1.473 174.813 176.117 0.282 0.000 0.999 87 I CA -0.714 60.646 61.300 0.100 0.000 1.124 87 I CB 1.672 39.674 38.000 0.003 0.000 1.289 87 I HN 0.686 nan 8.210 nan 0.000 0.441 88 Y N 7.037 127.419 120.300 0.136 0.000 2.488 88 Y HA 0.536 5.077 4.550 -0.015 0.000 0.330 88 Y C -0.824 175.133 175.900 0.095 0.000 1.013 88 Y CA -0.248 57.962 58.100 0.183 0.000 1.304 88 Y CB 0.909 39.558 38.460 0.316 0.000 1.098 88 Y HN 0.803 nan 8.280 nan 0.000 0.498 89 N N 1.975 120.605 118.700 -0.116 0.000 3.496 89 N HA 0.139 4.870 4.740 -0.016 0.000 0.331 89 N C -2.107 173.348 175.510 -0.092 0.000 1.532 89 N CA -0.626 52.252 53.050 -0.287 0.000 0.863 89 N CB 0.936 39.327 38.487 -0.160 0.000 1.927 89 N HN 0.637 nan 8.380 nan 0.000 0.529 90 D N -0.248 120.107 120.400 -0.075 0.000 2.225 90 D HA 0.376 5.007 4.640 -0.016 0.000 0.249 90 D C -1.970 174.293 176.300 -0.062 0.000 1.052 90 D CA -1.377 52.608 54.000 -0.025 0.000 0.909 90 D CB 1.083 41.891 40.800 0.013 0.000 1.186 90 D HN 0.186 nan 8.370 nan 0.000 0.431 91 P HA -0.296 nan 4.420 nan 0.000 0.226 91 P C 1.439 178.643 177.300 -0.159 0.000 1.154 91 P CA 1.315 64.343 63.100 -0.121 0.000 0.918 91 P CB -0.045 31.617 31.700 -0.063 0.000 0.790 92 I N -1.544 118.955 120.570 -0.119 0.000 2.142 92 I HA -0.168 3.992 4.170 -0.016 0.000 0.240 92 I C 2.426 178.422 176.117 -0.202 0.000 1.078 92 I CA 1.596 62.814 61.300 -0.137 0.000 1.343 92 I CB -1.635 36.295 38.000 -0.116 0.000 1.046 92 I HN -0.118 nan 8.210 nan 0.000 0.405 93 V N 1.285 121.075 119.914 -0.207 0.000 2.343 93 V HA -0.246 3.865 4.120 -0.016 0.000 0.247 93 V C 2.517 178.538 176.094 -0.123 0.000 1.051 93 V CA 1.593 63.736 62.300 -0.261 0.000 1.036 93 V CB -0.539 31.163 31.823 -0.201 0.000 0.654 93 V HN 0.238 nan 8.190 nan 0.000 0.451 94 I N 1.384 121.924 120.570 -0.049 0.000 2.226 94 I HA -0.152 4.009 4.170 -0.016 0.000 0.245 94 I C 2.619 178.640 176.117 -0.159 0.000 1.100 94 I CA 1.852 63.135 61.300 -0.028 0.000 1.374 94 I CB -1.080 36.820 38.000 -0.167 0.000 1.057 94 I HN 0.324 nan 8.210 nan 0.000 0.413 95 G N 0.900 109.546 108.800 -0.256 0.000 2.442 95 G HA2 -0.244 3.707 3.960 -0.016 0.000 0.219 95 G HA3 -0.244 3.707 3.960 -0.016 0.000 0.219 95 G C 1.484 176.392 174.900 0.014 0.000 1.141 95 G CA 0.973 45.972 45.100 -0.169 0.000 0.763 95 G HN 0.367 nan 8.290 nan 0.000 0.554 96 N N -0.314 118.234 118.700 -0.253 0.000 2.300 96 N HA -0.023 4.708 4.740 -0.016 0.000 0.179 96 N C 1.802 177.064 175.510 -0.413 0.000 1.016 96 N CA 0.625 53.343 53.050 -0.555 0.000 0.876 96 N CB -0.468 37.237 38.487 -1.303 0.000 0.979 96 N HN 0.524 nan 8.380 nan 0.000 0.432 97 Y N 1.316 121.543 120.300 -0.121 0.000 2.163 97 Y HA 0.011 4.552 4.550 -0.016 0.000 0.288 97 Y C 2.250 178.131 175.900 -0.031 0.000 1.136 97 Y CA 0.569 58.688 58.100 0.033 0.000 1.147 97 Y CB -0.119 38.371 38.460 0.050 0.000 0.987 97 Y HN -0.061 nan 8.280 nan 0.000 0.509 98 L N -0.895 120.386 121.223 0.095 0.000 2.201 98 L HA -0.209 4.122 4.340 -0.016 0.000 0.212 98 L C 2.188 179.145 176.870 0.145 0.000 1.105 98 L CA 0.541 55.392 54.840 0.018 0.000 0.775 98 L CB -0.347 41.573 42.059 -0.231 0.000 0.913 98 L HN 0.272 nan 8.230 nan 0.000 0.440 99 L N -0.267 121.047 121.223 0.153 0.000 2.156 99 L HA -0.048 4.283 4.340 -0.016 0.000 0.208 99 L C 2.529 179.418 176.870 0.031 0.000 1.095 99 L CA 1.629 56.519 54.840 0.083 0.000 0.770 99 L CB -0.441 41.626 42.059 0.013 0.000 0.914 99 L HN 0.126 nan 8.230 nan 0.000 0.439 100 A N -0.018 122.821 122.820 0.031 0.000 1.897 100 A HA -0.097 4.214 4.320 -0.016 0.000 0.215 100 A C 1.973 179.585 177.584 0.048 0.000 1.181 100 A CA 1.456 53.517 52.037 0.041 0.000 0.620 100 A CB -0.528 18.532 19.000 0.101 0.000 0.821 100 A HN 0.563 nan 8.150 nan 0.000 0.443 101 M N -1.044 118.594 119.600 0.064 0.000 2.626 101 M HA 0.368 4.839 4.480 -0.016 0.000 0.262 101 M C 1.136 177.479 176.300 0.072 0.000 1.256 101 M CA 0.530 55.860 55.300 0.050 0.000 0.981 101 M CB -0.104 32.513 32.600 0.028 0.000 1.492 101 M HN 0.102 nan 8.290 nan 0.000 0.474 102 G N 1.970 110.818 108.800 0.079 0.000 2.484 102 G HA2 -0.069 3.882 3.960 -0.016 0.000 0.218 102 G HA3 -0.069 3.882 3.960 -0.016 0.000 0.218 102 G C 0.576 175.504 174.900 0.048 0.000 1.130 102 G CA 0.254 45.406 45.100 0.087 0.000 0.784 102 G HN 0.451 nan 8.290 nan 0.000 0.543 103 K N -0.024 120.396 120.400 0.033 0.000 3.174 103 K HA 0.385 4.696 4.320 -0.016 0.000 0.207 103 K C -1.049 175.564 176.600 0.022 0.000 1.190 103 K CA -0.369 55.930 56.287 0.021 0.000 1.054 103 K CB 0.675 33.182 32.500 0.012 0.000 1.154 103 K HN 0.059 nan 8.250 nan 0.000 0.495 104 C N 0.359 119.676 119.300 0.029 0.000 2.303 104 C HA 0.277 4.727 4.460 -0.016 0.000 0.326 104 C C 1.834 176.843 174.990 0.033 0.000 1.285 104 C CA -0.331 58.706 59.018 0.032 0.000 1.675 104 C CB 0.318 28.080 27.740 0.037 0.000 2.289 104 C HN 0.799 nan 8.230 nan 0.000 0.512 105 S N 1.842 117.565 115.700 0.037 0.000 2.370 105 S HA -0.169 4.292 4.470 -0.016 0.000 0.226 105 S C 0.586 175.218 174.600 0.053 0.000 1.033 105 S CA 1.314 59.536 58.200 0.037 0.000 1.011 105 S CB -0.438 62.783 63.200 0.035 0.000 0.852 105 S HN 0.893 nan 8.310 nan 0.000 0.457 106 H N 2.223 121.281 119.070 -0.020 0.000 2.646 106 H HA 0.255 4.801 4.556 -0.016 0.000 0.325 106 H C 0.144 175.462 175.328 -0.017 0.000 1.075 106 H CA -0.301 55.733 56.048 -0.024 0.000 1.421 106 H CB 0.454 30.195 29.762 -0.035 0.000 1.461 106 H HN -0.110 nan 8.280 nan 0.000 0.525 107 R N 4.326 124.497 120.500 -0.548 0.000 2.893 107 R HA 0.067 4.398 4.340 -0.016 0.000 0.243 107 R C 0.110 176.186 176.300 -0.373 0.000 1.481 107 R CA -0.090 55.798 56.100 -0.354 0.000 1.250 107 R CB -0.419 29.718 30.300 -0.271 0.000 1.213 107 R HN 0.630 nan 8.270 nan 0.000 0.609 108 T N 0.749 115.238 114.554 -0.108 0.000 2.810 108 T HA 0.315 4.655 4.350 -0.016 0.000 0.277 108 T C -0.198 174.501 174.700 -0.002 0.000 0.973 108 T CA -0.446 61.674 62.100 0.034 0.000 0.949 108 T CB 0.792 69.741 68.868 0.135 0.000 1.075 108 T HN 0.329 nan 8.240 nan 0.000 0.537 109 K N 2.237 122.638 120.400 0.001 0.000 2.507 109 K HA 0.467 4.778 4.320 -0.016 0.000 0.253 109 K C -0.746 175.854 176.600 0.001 0.000 0.969 109 K CA -0.272 56.013 56.287 -0.004 0.000 0.908 109 K CB 1.001 33.484 32.500 -0.027 0.000 1.127 109 K HN 0.475 nan 8.250 nan 0.000 0.437 110 I N 2.577 123.167 120.570 0.034 0.000 2.474 110 I HA 0.200 4.360 4.170 -0.016 0.000 0.287 110 I C -0.155 176.009 176.117 0.078 0.000 1.048 110 I CA -0.892 60.432 61.300 0.040 0.000 1.383 110 I CB 1.073 39.096 38.000 0.039 0.000 1.412 110 I HN 0.142 nan 8.210 nan 0.000 0.531 111 V N 7.079 127.056 119.914 0.105 0.000 2.540 111 V HA 0.441 4.552 4.120 -0.016 0.000 0.302 111 V C -0.074 176.145 176.094 0.208 0.000 1.035 111 V CA -0.632 61.791 62.300 0.205 0.000 0.873 111 V CB 1.946 33.971 31.823 0.336 0.000 0.992 111 V HN 0.464 nan 8.190 nan 0.000 0.428 112 L N 4.312 125.676 121.223 0.235 0.000 2.322 112 L HA 0.528 4.858 4.340 -0.016 0.000 0.279 112 L C -1.173 175.921 176.870 0.373 0.000 1.036 112 L CA -0.754 54.225 54.840 0.231 0.000 0.807 112 L CB 1.458 43.597 42.059 0.134 0.000 1.226 112 L HN 0.629 nan 8.230 nan 0.000 0.433 113 Y N 3.588 124.023 120.300 0.225 0.000 2.749 113 Y HA 0.390 4.931 4.550 -0.016 0.000 0.343 113 Y C -0.388 175.720 175.900 0.348 0.000 1.015 113 Y CA -1.529 56.732 58.100 0.268 0.000 1.270 113 Y CB 0.776 39.376 38.460 0.232 0.000 1.097 113 Y HN 0.266 nan 8.280 nan 0.000 0.571 114 V N 1.254 121.316 119.914 0.247 0.000 2.583 114 V HA 0.314 4.425 4.120 -0.016 0.000 0.287 114 V C 0.010 176.112 176.094 0.013 0.000 1.051 114 V CA -0.626 61.753 62.300 0.132 0.000 1.010 114 V CB 1.591 33.549 31.823 0.224 0.000 0.988 114 V HN 0.656 nan 8.190 nan 0.000 0.478 115 D N 4.143 124.554 120.400 0.019 0.000 2.494 115 D HA 0.396 5.027 4.640 -0.016 0.000 0.217 115 D C -0.416 175.830 176.300 -0.090 0.000 1.153 115 D CA -0.047 53.961 54.000 0.014 0.000 0.954 115 D CB 0.079 40.976 40.800 0.163 0.000 1.034 115 D HN 0.654 nan 8.370 nan 0.000 0.518 116 L N 3.749 124.790 121.223 -0.303 0.000 2.309 116 L HA 0.406 4.737 4.340 -0.016 0.000 0.282 116 L C 0.602 177.051 176.870 -0.702 0.000 1.036 116 L CA -0.666 53.822 54.840 -0.587 0.000 0.806 116 L CB 1.995 43.471 42.059 -0.972 0.000 1.220 116 L HN 0.263 nan 8.230 nan 0.000 0.429 117 V N 0.785 120.467 119.914 -0.387 0.000 3.426 117 V HA 0.234 4.345 4.120 -0.016 0.000 0.271 117 V C 0.189 176.403 176.094 0.201 0.000 1.530 117 V CA 0.478 62.769 62.300 -0.015 0.000 1.021 117 V CB 1.323 33.186 31.823 0.067 0.000 0.824 117 V HN 0.772 nan 8.190 nan 0.000 0.432 118 S N 0.581 116.358 115.700 0.127 0.000 2.549 118 S HA 0.556 5.017 4.470 -0.016 0.000 0.280 118 S C -0.892 173.939 174.600 0.384 0.000 1.109 118 S CA -0.764 57.626 58.200 0.317 0.000 0.905 118 S CB 2.193 65.529 63.200 0.228 0.000 1.081 118 S HN 0.288 nan 8.310 nan 0.000 0.477 119 K N 1.539 122.235 120.400 0.493 0.000 2.219 119 K HA 0.301 4.612 4.320 -0.016 0.000 0.258 119 K C -0.348 176.474 176.600 0.370 0.000 1.008 119 K CA -0.552 56.004 56.287 0.450 0.000 0.928 119 K CB 0.095 32.798 32.500 0.339 0.000 0.983 119 K HN 0.582 nan 8.250 nan 0.000 0.484 120 N N 0.479 119.430 118.700 0.418 0.000 2.738 120 N HA -0.181 4.550 4.740 -0.016 0.000 0.249 120 N C -0.256 175.488 175.510 0.390 0.000 1.047 120 N CA 0.813 54.125 53.050 0.436 0.000 0.707 120 N CB -1.962 36.712 38.487 0.310 0.000 0.937 120 N HN 0.649 nan 8.380 nan 0.000 0.545 121 I N -2.744 118.041 120.570 0.358 0.000 2.892 121 I HA 0.079 4.240 4.170 -0.016 0.000 0.287 121 I C 1.172 177.409 176.117 0.200 0.000 1.205 121 I CA -0.374 61.055 61.300 0.214 0.000 1.409 121 I CB 0.556 38.613 38.000 0.095 0.000 1.367 121 I HN 0.033 nan 8.210 nan 0.000 0.597 122 R N 2.744 123.251 120.500 0.012 0.000 2.697 122 R HA -0.055 4.276 4.340 -0.016 0.000 0.265 122 R C 0.964 176.932 176.300 -0.555 0.000 1.009 122 R CA 0.235 56.235 56.100 -0.167 0.000 1.099 122 R CB 0.428 30.663 30.300 -0.109 0.000 0.965 122 R HN 0.716 nan 8.270 nan 0.000 0.428 123 E N 1.435 121.154 120.200 -0.802 0.000 2.110 123 E HA -0.214 4.126 4.350 -0.016 0.000 0.193 123 E C 1.022 177.233 176.600 -0.647 0.000 0.988 123 E CA 1.424 57.018 56.400 -1.343 0.000 0.804 123 E CB -0.128 29.039 29.700 -0.889 0.000 0.745 123 E HN 0.616 nan 8.360 nan 0.000 0.458 124 N N 1.116 119.642 118.700 -0.289 0.000 2.617 124 N HA -0.117 4.613 4.740 -0.016 0.000 0.198 124 N C 0.725 176.372 175.510 0.228 0.000 1.317 124 N CA 0.680 53.722 53.050 -0.014 0.000 0.892 124 N CB 0.106 38.572 38.487 -0.034 0.000 1.041 124 N HN 0.285 nan 8.380 nan 0.000 0.450 125 L N -2.502 118.753 121.223 0.054 0.000 3.128 125 L HA 0.285 4.615 4.340 -0.016 0.000 0.277 125 L C 1.085 177.914 176.870 -0.067 0.000 1.171 125 L CA -0.443 54.379 54.840 -0.029 0.000 1.008 125 L CB -0.010 42.012 42.059 -0.062 0.000 1.442 125 L HN 0.009 nan 8.230 nan 0.000 0.584 126 W N 1.315 122.624 121.300 0.014 0.000 2.465 126 W HA -0.101 4.550 4.660 -0.014 0.000 0.268 126 W C 2.212 178.835 176.519 0.174 0.000 1.242 126 W CA -0.100 57.324 57.345 0.132 0.000 1.248 126 W CB -0.968 28.602 29.460 0.182 0.000 1.118 126 W HN 0.458 nan 8.180 nan 0.000 0.587 127 W N 2.011 123.493 121.300 0.302 0.000 2.421 127 W HA -0.137 4.514 4.660 -0.015 0.000 0.270 127 W C 1.649 178.277 176.519 0.181 0.000 1.233 127 W CA 1.313 58.788 57.345 0.216 0.000 1.226 127 W CB -1.721 27.817 29.460 0.131 0.000 1.121 127 W HN 0.075 nan 8.180 nan 0.000 0.579 128 I N -2.112 118.064 120.570 -0.657 0.000 2.493 128 I HA -0.124 4.037 4.170 -0.016 0.000 0.254 128 I C 2.042 177.930 176.117 -0.381 0.000 1.160 128 I CA 1.477 62.328 61.300 -0.749 0.000 1.445 128 I CB -1.133 36.176 38.000 -1.153 0.000 1.086 128 I HN -0.257 nan 8.210 nan 0.000 0.433 129 F N 1.810 121.769 119.950 0.015 0.000 2.512 129 F HA -0.002 4.516 4.527 -0.016 0.000 0.296 129 F C 2.696 178.585 175.800 0.149 0.000 1.110 129 F CA 0.904 58.964 58.000 0.099 0.000 1.446 129 F CB -0.230 38.847 39.000 0.127 0.000 1.092 129 F HN 0.211 nan 8.300 nan 0.000 0.554 130 S N -1.883 114.019 115.700 0.338 0.000 2.535 130 S HA -0.016 4.445 4.470 -0.016 0.000 0.214 130 S C 0.481 175.231 174.600 0.249 0.000 0.980 130 S CA -0.265 58.101 58.200 0.276 0.000 0.907 130 S CB -0.990 62.376 63.200 0.277 0.000 0.790 130 S HN 0.345 nan 8.310 nan 0.000 0.510 131 H N 4.788 123.958 119.070 0.167 0.000 3.231 131 H HA 0.070 4.617 4.556 -0.016 0.000 0.280 131 H C -1.430 173.968 175.328 0.117 0.000 0.901 131 H CA -0.272 55.868 56.048 0.153 0.000 1.414 131 H CB 0.782 30.606 29.762 0.103 0.000 1.433 131 H HN 0.181 nan 8.280 nan 0.000 0.549 132 P HA -0.137 nan 4.420 nan 0.000 0.231 132 P C 0.120 177.439 177.300 0.031 0.000 1.158 132 P CA 1.314 64.404 63.100 -0.017 0.000 0.763 132 P CB 0.288 31.944 31.700 -0.073 0.000 0.805 133 K N -1.021 119.445 120.400 0.109 0.000 2.335 133 K HA 0.137 4.448 4.320 -0.016 0.000 0.195 133 K C 0.541 177.244 176.600 0.171 0.000 1.058 133 K CA 0.036 56.422 56.287 0.165 0.000 0.988 133 K CB 0.321 32.972 32.500 0.251 0.000 0.880 133 K HN -0.078 nan 8.250 nan 0.000 0.513 134 V N 2.661 122.706 119.914 0.218 0.000 2.439 134 V HA -0.023 4.088 4.120 -0.016 0.000 0.271 134 V C 0.955 177.132 176.094 0.139 0.000 1.040 134 V CA 0.246 62.641 62.300 0.159 0.000 1.002 134 V CB 1.225 33.141 31.823 0.156 0.000 1.000 134 V HN 0.016 nan 8.190 nan 0.000 0.477 135 V N 3.873 123.854 119.914 0.111 0.000 3.661 135 V HA 0.431 4.542 4.120 -0.016 0.000 0.271 135 V C 0.986 177.148 176.094 0.114 0.000 1.315 135 V CA 0.820 63.174 62.300 0.090 0.000 1.072 135 V CB 0.241 32.088 31.823 0.040 0.000 0.830 135 V HN 0.885 nan 8.190 nan 0.000 0.443 136 G N -0.503 108.397 108.800 0.166 0.000 2.706 136 G HA2 0.608 4.559 3.960 -0.016 0.000 0.297 136 G HA3 0.608 4.559 3.960 -0.016 0.000 0.297 136 G C -1.877 173.250 174.900 0.379 0.000 1.403 136 G CA -0.357 44.921 45.100 0.297 0.000 0.954 136 G HN -0.133 nan 8.290 nan 0.000 0.500 137 V N 2.246 122.425 119.914 0.443 0.000 2.656 137 V HA 0.592 4.703 4.120 -0.016 0.000 0.307 137 V C -0.128 176.116 176.094 0.250 0.000 1.051 137 V CA -0.554 61.954 62.300 0.348 0.000 0.893 137 V CB 1.855 33.874 31.823 0.327 0.000 0.999 137 V HN 0.769 nan 8.190 nan 0.000 0.426 138 M N 4.084 123.848 119.600 0.273 0.000 2.167 138 M HA 0.744 5.215 4.480 -0.016 0.000 0.333 138 M C -0.148 176.376 176.300 0.372 0.000 1.030 138 M CA -0.316 55.093 55.300 0.180 0.000 0.963 138 M CB 1.905 34.545 32.600 0.068 0.000 1.589 138 M HN 0.742 nan 8.290 nan 0.000 0.431 139 A N 3.313 126.287 122.820 0.256 0.000 2.311 139 A HA 0.699 5.010 4.320 -0.016 0.000 0.334 139 A C 0.468 178.269 177.584 0.361 0.000 1.139 139 A CA -0.705 51.523 52.037 0.317 0.000 0.830 139 A CB 1.126 20.290 19.000 0.273 0.000 1.234 139 A HN 1.045 nan 8.150 nan 0.000 0.483 140 M N 0.332 120.162 119.600 0.383 0.000 2.447 140 M HA 0.084 4.555 4.480 -0.016 0.000 0.264 140 M C 0.051 176.560 176.300 0.349 0.000 1.095 140 M CA 0.960 56.453 55.300 0.322 0.000 1.125 140 M CB 0.105 32.874 32.600 0.281 0.000 1.389 140 M HN 0.612 nan 8.290 nan 0.000 0.459 141 S N -1.458 114.493 115.700 0.417 0.000 2.596 141 S HA 0.229 4.689 4.470 -0.016 0.000 0.270 141 S C 0.265 174.919 174.600 0.090 0.000 1.155 141 S CA -0.837 57.492 58.200 0.215 0.000 0.827 141 S CB 2.379 65.652 63.200 0.121 0.000 1.130 141 S HN 0.101 nan 8.310 nan 0.000 0.467 142 K N 0.425 120.822 120.400 -0.006 0.000 2.209 142 K HA -0.136 4.175 4.320 -0.016 0.000 0.204 142 K C 2.069 178.598 176.600 -0.117 0.000 1.048 142 K CA 2.064 58.323 56.287 -0.047 0.000 0.940 142 K CB -0.494 31.974 32.500 -0.053 0.000 0.729 142 K HN 0.798 nan 8.250 nan 0.000 0.451 143 C N -1.067 118.072 119.300 -0.267 0.000 2.432 143 C HA 0.023 4.473 4.460 -0.016 0.000 0.280 143 C C 1.987 176.750 174.990 -0.378 0.000 1.353 143 C CA -0.279 58.486 59.018 -0.421 0.000 1.766 143 C CB -1.698 25.629 27.740 -0.688 0.000 1.924 143 C HN 0.573 nan 8.230 nan 0.000 0.509 144 W N 0.873 122.177 121.300 0.007 0.000 2.905 144 W HA 0.323 4.974 4.660 -0.015 0.000 0.251 144 W C 2.285 178.752 176.519 -0.086 0.000 1.305 144 W CA -0.564 56.773 57.345 -0.014 0.000 1.465 144 W CB -0.356 29.134 29.460 0.049 0.000 1.122 144 W HN 0.205 nan 8.180 nan 0.000 0.659 145 I N 0.829 121.448 120.570 0.082 0.000 2.099 145 I HA -0.409 3.752 4.170 -0.016 0.000 0.239 145 I C 2.735 178.797 176.117 -0.091 0.000 1.066 145 I CA 2.065 63.361 61.300 -0.006 0.000 1.324 145 I CB -0.920 37.065 38.000 -0.025 0.000 1.037 145 I HN -0.026 nan 8.210 nan 0.000 0.401 146 S N 0.401 116.034 115.700 -0.110 0.000 2.383 146 S HA -0.232 4.229 4.470 -0.016 0.000 0.229 146 S C 1.630 176.061 174.600 -0.283 0.000 1.030 146 S CA 1.610 59.711 58.200 -0.165 0.000 1.002 146 S CB -0.568 62.547 63.200 -0.142 0.000 0.829 146 S HN 0.380 nan 8.310 nan 0.000 0.467 147 D N 2.006 122.228 120.400 -0.297 0.000 2.084 147 D HA 0.029 4.660 4.640 -0.016 0.000 0.194 147 D C 1.972 177.600 176.300 -1.120 0.000 0.990 147 D CA 1.293 54.908 54.000 -0.641 0.000 0.826 147 D CB -0.551 40.104 40.800 -0.241 0.000 0.971 147 D HN 0.461 nan 8.370 nan 0.000 0.453 148 I N 0.540 120.744 120.570 -0.611 0.000 2.264 148 I HA -0.291 3.869 4.170 -0.016 0.000 0.248 148 I C 2.446 178.286 176.117 -0.461 0.000 1.111 148 I CA 0.675 61.620 61.300 -0.590 0.000 1.382 148 I CB -0.165 37.635 38.000 -0.333 0.000 1.060 148 I HN 0.066 nan 8.210 nan 0.000 0.418 149 C N 0.628 119.721 119.300 -0.344 0.000 2.435 149 C HA -0.087 4.364 4.460 -0.016 0.000 0.279 149 C C 2.581 177.400 174.990 -0.286 0.000 1.321 149 C CA 0.700 59.579 59.018 -0.232 0.000 1.752 149 C CB -1.317 26.327 27.740 -0.161 0.000 1.959 149 C HN 0.542 nan 8.230 nan 0.000 0.500 150 N N 0.274 118.691 118.700 -0.471 0.000 2.331 150 N HA -0.058 4.673 4.740 -0.016 0.000 0.180 150 N C 0.949 176.137 175.510 -0.537 0.000 1.019 150 N CA 1.059 53.816 53.050 -0.488 0.000 0.881 150 N CB -0.385 37.760 38.487 -0.569 0.000 0.972 150 N HN 0.545 nan 8.380 nan 0.000 0.435 151 Y N 0.432 120.400 120.300 -0.554 0.000 2.519 151 Y HA 0.274 4.814 4.550 -0.015 0.000 0.311 151 Y C 1.347 177.140 175.900 -0.179 0.000 1.207 151 Y CA -0.542 57.160 58.100 -0.664 0.000 1.289 151 Y CB -0.697 37.315 38.460 -0.746 0.000 1.059 151 Y HN -0.010 nan 8.280 nan 0.000 0.507 152 G N 0.307 109.098 108.800 -0.015 0.000 2.546 152 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.285 152 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.285 152 G C -0.677 174.306 174.900 0.137 0.000 1.105 152 G CA -0.315 44.837 45.100 0.086 0.000 1.189 152 G HN 0.434 nan 8.290 nan 0.000 0.534 153 C N 3.008 122.355 119.300 0.079 0.000 2.356 153 C HA 0.660 5.110 4.460 -0.016 0.000 0.324 153 C C 1.090 176.133 174.990 0.088 0.000 1.167 153 C CA -0.995 58.098 59.018 0.126 0.000 1.420 153 C CB 0.517 28.331 27.740 0.122 0.000 2.036 153 C HN 0.566 nan 8.230 nan 0.000 0.435 154 K N 3.526 123.988 120.400 0.104 0.000 2.417 154 K HA 0.129 4.439 4.320 -0.016 0.000 0.196 154 K C 0.540 177.193 176.600 0.089 0.000 1.023 154 K CA 0.299 56.634 56.287 0.080 0.000 1.122 154 K CB 0.114 32.658 32.500 0.074 0.000 0.850 154 K HN 0.693 nan 8.250 nan 0.000 0.521 155 V N -0.969 119.015 119.914 0.116 0.000 2.850 155 V HA 0.510 4.620 4.120 -0.016 0.000 0.315 155 V C -2.779 173.407 176.094 0.154 0.000 1.064 155 V CA -2.921 59.459 62.300 0.133 0.000 0.979 155 V CB 1.297 33.213 31.823 0.155 0.000 1.039 155 V HN -0.154 nan 8.190 nan 0.000 0.452 156 P HA 0.308 nan 4.420 nan 0.000 0.262 156 P C -0.905 176.548 177.300 0.255 0.000 1.182 156 P CA 0.524 63.761 63.100 0.228 0.000 0.761 156 P CB 0.062 31.962 31.700 0.332 0.000 0.795 157 I N 2.946 123.570 120.570 0.090 0.000 2.378 157 I HA 0.340 4.501 4.170 -0.016 0.000 0.291 157 I C 0.337 176.316 176.117 -0.230 0.000 0.992 157 I CA -0.167 61.124 61.300 -0.014 0.000 1.154 157 I CB 1.216 39.224 38.000 0.014 0.000 1.315 157 I HN 0.236 nan 8.210 nan 0.000 0.448 158 N N 6.517 124.922 118.700 -0.491 0.000 2.314 158 N HA 0.498 5.229 4.740 -0.016 0.000 0.294 158 N C -0.977 174.324 175.510 -0.348 0.000 1.029 158 N CA -0.574 52.076 53.050 -0.666 0.000 0.845 158 N CB 1.837 39.349 38.487 -1.626 0.000 1.321 158 N HN 0.473 nan 8.380 nan 0.000 0.481 159 I N 2.708 123.145 120.570 -0.221 0.000 2.436 159 I HA 0.095 4.256 4.170 -0.016 0.000 0.289 159 I C -0.046 176.003 176.117 -0.113 0.000 1.083 159 I CA -0.302 60.942 61.300 -0.093 0.000 1.372 159 I CB 0.905 38.875 38.000 -0.050 0.000 1.408 159 I HN 0.120 nan 8.210 nan 0.000 0.516 160 V N 6.573 126.452 119.914 -0.058 0.000 2.320 160 V HA 0.158 4.268 4.120 -0.016 0.000 0.268 160 V C 0.488 176.546 176.094 -0.059 0.000 1.021 160 V CA -0.414 61.819 62.300 -0.113 0.000 0.813 160 V CB 0.893 32.513 31.823 -0.340 0.000 1.054 160 V HN 0.925 nan 8.190 nan 0.000 0.444 161 S N 3.723 119.374 115.700 -0.082 0.000 2.546 161 S HA 0.509 4.969 4.470 -0.016 0.000 0.265 161 S C -0.114 174.188 174.600 -0.497 0.000 1.190 161 S CA -0.229 57.874 58.200 -0.161 0.000 1.014 161 S CB 0.696 64.004 63.200 0.178 0.000 1.087 161 S HN 0.698 nan 8.310 nan 0.000 0.525 162 H N -1.783 116.993 119.070 -0.489 0.000 2.865 162 H HA 0.625 5.172 4.556 -0.015 0.000 0.372 162 H C -1.433 173.486 175.328 -0.681 0.000 1.173 162 H CA -0.673 54.888 56.048 -0.812 0.000 1.147 162 H CB 1.579 30.748 29.762 -0.988 0.000 1.805 162 H HN 0.578 nan 8.280 nan 0.000 0.553 163 F N 1.473 120.663 119.950 -1.267 0.000 2.538 163 F HA 0.650 5.168 4.527 -0.014 0.000 0.325 163 F C -1.333 174.213 175.800 -0.423 0.000 1.066 163 F CA -0.782 56.708 58.000 -0.850 0.000 0.946 163 F CB 1.419 39.749 39.000 -1.116 0.000 1.199 163 F HN 0.336 nan 8.300 nan 0.000 0.473 164 V N 3.507 122.807 119.914 -1.022 0.000 2.971 164 V HA 0.477 4.588 4.120 -0.016 0.000 0.309 164 V C -1.991 173.675 176.094 -0.714 0.000 1.130 164 V CA -0.347 61.638 62.300 -0.525 0.000 0.964 164 V CB 2.186 33.888 31.823 -0.202 0.000 1.029 164 V HN 0.799 nan 8.190 nan 0.000 0.427 165 D N 2.796 123.035 120.400 -0.268 0.000 2.386 165 D HA 0.411 5.042 4.640 -0.016 0.000 0.247 165 D C -0.458 175.821 176.300 -0.035 0.000 1.336 165 D CA -0.042 53.872 54.000 -0.144 0.000 0.976 165 D CB 1.772 42.584 40.800 0.020 0.000 1.257 165 D HN 0.737 nan 8.370 nan 0.000 0.570 166 T N 0.498 115.022 114.554 -0.050 0.000 2.837 166 T HA 0.473 4.813 4.350 -0.016 0.000 0.285 166 T C 0.461 175.176 174.700 0.024 0.000 0.984 166 T CA -0.862 61.236 62.100 -0.003 0.000 1.049 166 T CB 1.615 70.462 68.868 -0.034 0.000 0.947 166 T HN 0.101 nan 8.240 nan 0.000 0.472 167 K N 2.018 122.447 120.400 0.048 0.000 2.484 167 K HA 0.148 4.458 4.320 -0.016 0.000 0.280 167 K C 0.422 177.056 176.600 0.056 0.000 1.013 167 K CA 0.239 56.558 56.287 0.052 0.000 1.029 167 K CB 0.273 32.805 32.500 0.054 0.000 0.902 167 K HN 0.807 nan 8.250 nan 0.000 0.481 168 T N 5.472 120.058 114.554 0.055 0.000 2.747 168 T HA 0.384 4.725 4.350 -0.016 0.000 0.301 168 T C -0.212 174.533 174.700 0.076 0.000 0.952 168 T CA -0.660 61.477 62.100 0.061 0.000 0.983 168 T CB -0.314 68.586 68.868 0.054 0.000 0.930 168 T HN 0.415 nan 8.240 nan 0.000 0.494 169 I N 6.390 127.009 120.570 0.080 0.000 2.362 169 I HA 0.318 4.479 4.170 -0.016 0.000 0.289 169 I C -0.315 175.870 176.117 0.114 0.000 0.994 169 I CA -1.315 60.039 61.300 0.090 0.000 1.158 169 I CB 1.185 39.219 38.000 0.057 0.000 1.315 169 I HN 0.636 nan 8.210 nan 0.000 0.451 170 Y N 6.587 126.895 120.300 0.014 0.000 2.336 170 Y HA 0.149 4.690 4.550 -0.016 0.000 0.331 170 Y C 0.784 176.689 175.900 0.008 0.000 1.211 170 Y CA -0.217 57.889 58.100 0.010 0.000 1.346 170 Y CB 0.585 39.050 38.460 0.009 0.000 1.271 170 Y HN 0.741 nan 8.280 nan 0.000 0.538 171 D N 2.370 122.410 120.400 -0.600 0.000 2.746 171 D HA -0.223 4.408 4.640 -0.016 0.000 0.236 171 D C 0.661 176.812 176.300 -0.249 0.000 1.129 171 D CA 0.971 54.627 54.000 -0.574 0.000 0.691 171 D CB -1.080 39.190 40.800 -0.883 0.000 1.077 171 D HN 0.835 nan 8.370 nan 0.000 0.432 172 A N 0.032 122.770 122.820 -0.136 0.000 1.968 172 A HA -0.125 4.186 4.320 -0.016 0.000 0.217 172 A C 2.228 179.776 177.584 -0.060 0.000 1.169 172 A CA 1.313 53.309 52.037 -0.070 0.000 0.638 172 A CB -0.054 18.930 19.000 -0.027 0.000 0.812 172 A HN 0.290 nan 8.150 nan 0.000 0.446 173 R N 0.170 120.633 120.500 -0.062 0.000 2.136 173 R HA -0.209 4.121 4.340 -0.016 0.000 0.242 173 R C 2.202 178.484 176.300 -0.030 0.000 1.131 173 R CA 2.125 58.202 56.100 -0.039 0.000 0.937 173 R CB -0.705 29.573 30.300 -0.038 0.000 0.863 173 R HN 0.665 nan 8.270 nan 0.000 0.435 174 K N 0.569 120.936 120.400 -0.055 0.000 2.097 174 K HA -0.068 4.243 4.320 -0.016 0.000 0.205 174 K C 2.313 178.891 176.600 -0.038 0.000 1.050 174 K CA 0.943 57.203 56.287 -0.045 0.000 0.938 174 K CB -0.096 32.363 32.500 -0.069 0.000 0.718 174 K HN 0.088 nan 8.250 nan 0.000 0.442 175 L N 0.869 122.062 121.223 -0.051 0.000 2.131 175 L HA -0.129 4.202 4.340 -0.016 0.000 0.210 175 L C 1.904 178.760 176.870 -0.024 0.000 1.092 175 L CA 0.784 55.601 54.840 -0.038 0.000 0.759 175 L CB -0.114 41.919 42.059 -0.044 0.000 0.903 175 L HN 0.129 nan 8.230 nan 0.000 0.435 176 V N -3.340 116.561 119.914 -0.021 0.000 3.577 176 V HA 0.410 4.520 4.120 -0.016 0.000 0.294 176 V C 1.221 177.316 176.094 0.002 0.000 1.317 176 V CA 0.234 62.525 62.300 -0.016 0.000 1.169 176 V CB -0.733 31.074 31.823 -0.027 0.000 1.011 176 V HN 0.464 nan 8.190 nan 0.000 0.426 177 G N 1.133 109.939 108.800 0.011 0.000 2.225 177 G HA2 -0.242 3.708 3.960 -0.016 0.000 0.264 177 G HA3 -0.242 3.708 3.960 -0.016 0.000 0.264 177 G C 0.181 175.135 174.900 0.090 0.000 1.060 177 G CA 0.580 45.700 45.100 0.034 0.000 0.833 177 G HN 0.588 nan 8.290 nan 0.000 0.498 178 L N 0.491 121.773 121.223 0.097 0.000 2.741 178 L HA 0.228 4.558 4.340 -0.016 0.000 0.237 178 L C 2.411 179.399 176.870 0.196 0.000 1.178 178 L CA 0.649 55.625 54.840 0.228 0.000 0.973 178 L CB 0.409 42.539 42.059 0.119 0.000 1.255 178 L HN 0.373 nan 8.230 nan 0.000 0.498 179 S N 0.732 116.470 115.700 0.064 0.000 2.387 179 S HA -0.247 4.213 4.470 -0.016 0.000 0.230 179 S C 1.764 176.324 174.600 -0.067 0.000 1.035 179 S CA 1.826 60.022 58.200 -0.006 0.000 1.014 179 S CB 0.125 63.309 63.200 -0.028 0.000 0.836 179 S HN 0.450 nan 8.310 nan 0.000 0.466 180 E N -0.160 119.932 120.200 -0.180 0.000 2.204 180 E HA -0.034 4.307 4.350 -0.016 0.000 0.195 180 E C 0.504 176.835 176.600 -0.449 0.000 0.990 180 E CA 0.986 57.146 56.400 -0.400 0.000 0.821 180 E CB -0.161 29.153 29.700 -0.643 0.000 0.750 180 E HN 0.822 nan 8.360 nan 0.000 0.477 181 Y N -0.389 119.892 120.300 -0.031 0.000 2.683 181 Y HA 0.236 4.777 4.550 -0.016 0.000 0.297 181 Y C 1.146 177.020 175.900 -0.043 0.000 1.147 181 Y CA -0.491 57.587 58.100 -0.036 0.000 1.274 181 Y CB -0.083 38.353 38.460 -0.040 0.000 1.143 181 Y HN -0.051 nan 8.280 nan 0.000 0.527 182 N N 0.624 119.349 118.700 0.041 0.000 2.272 182 N HA -0.202 4.529 4.740 -0.016 0.000 0.185 182 N C 1.511 177.025 175.510 0.006 0.000 1.014 182 N CA 1.409 54.468 53.050 0.014 0.000 0.870 182 N CB -0.022 38.457 38.487 -0.013 0.000 0.975 182 N HN 0.441 nan 8.380 nan 0.000 0.433 183 D N 0.548 120.953 120.400 0.009 0.000 2.249 183 D HA -0.044 4.587 4.640 -0.016 0.000 0.205 183 D C -0.611 175.693 176.300 0.007 0.000 0.962 183 D CA 0.373 54.375 54.000 0.004 0.000 0.860 183 D CB 0.139 40.940 40.800 0.002 0.000 0.955 183 D HN 0.203 nan 8.370 nan 0.000 0.505 184 D N 0.650 121.064 120.400 0.024 0.000 2.302 184 D HA 0.044 4.675 4.640 -0.016 0.000 0.248 184 D C 0.304 176.571 176.300 -0.055 0.000 1.094 184 D CA -0.393 53.609 54.000 0.004 0.000 0.897 184 D CB 2.402 43.222 40.800 0.034 0.000 1.200 184 D HN -0.145 nan 8.370 nan 0.000 0.429 185 V N 2.277 122.134 119.914 -0.095 0.000 2.555 185 V HA 0.241 4.351 4.120 -0.016 0.000 0.286 185 V C -0.542 175.385 176.094 -0.277 0.000 1.044 185 V CA -0.335 61.849 62.300 -0.192 0.000 1.026 185 V CB 0.029 31.724 31.823 -0.214 0.000 0.981 185 V HN 0.353 nan 8.190 nan 0.000 0.480 186 L N 7.401 128.434 121.223 -0.318 0.000 2.280 186 L HA 0.525 4.856 4.340 -0.016 0.000 0.287 186 L C -0.672 175.973 176.870 -0.376 0.000 1.023 186 L CA -0.293 54.372 54.840 -0.292 0.000 0.819 186 L CB 1.193 43.137 42.059 -0.191 0.000 1.212 186 L HN 0.543 nan 8.230 nan 0.000 0.420 187 F N 3.844 123.583 119.950 -0.351 0.000 2.404 187 F HA 0.455 4.972 4.527 -0.016 0.000 0.345 187 F C 0.158 175.967 175.800 0.014 0.000 1.110 187 F CA -0.222 57.676 58.000 -0.170 0.000 1.130 187 F CB 1.184 40.034 39.000 -0.249 0.000 1.129 187 F HN 0.309 nan 8.300 nan 0.000 0.500 188 L N 4.096 125.440 121.223 0.201 0.000 2.362 188 L HA 0.482 4.812 4.340 -0.016 0.000 0.275 188 L C -1.103 175.809 176.870 0.070 0.000 0.998 188 L CA -0.660 54.243 54.840 0.105 0.000 0.820 188 L CB 1.625 43.696 42.059 0.018 0.000 1.270 188 L HN 0.569 nan 8.230 nan 0.000 0.415 189 N N 4.972 123.616 118.700 -0.094 0.000 2.491 189 N HA 0.236 4.967 4.740 -0.016 0.000 0.274 189 N C 0.004 175.416 175.510 -0.163 0.000 1.023 189 N CA -0.476 52.435 53.050 -0.231 0.000 0.902 189 N CB 1.585 39.641 38.487 -0.719 0.000 1.267 189 N HN 0.602 nan 8.380 nan 0.000 0.503 190 M N 0.927 120.473 119.600 -0.091 0.000 2.495 190 M HA 0.159 4.630 4.480 -0.016 0.000 0.237 190 M C -0.042 176.225 176.300 -0.055 0.000 1.131 190 M CA 0.047 55.283 55.300 -0.106 0.000 1.032 190 M CB -0.640 31.867 32.600 -0.155 0.000 1.513 190 M HN 0.358 nan 8.290 nan 0.000 0.488 191 N N 1.784 120.457 118.700 -0.046 0.000 2.479 191 N HA 0.043 4.774 4.740 -0.016 0.000 0.257 191 N C 0.181 175.679 175.510 -0.020 0.000 1.232 191 N CA 0.157 53.196 53.050 -0.019 0.000 0.920 191 N CB 0.763 39.243 38.487 -0.013 0.000 1.105 191 N HN 0.112 nan 8.380 nan 0.000 0.444 192 R N 1.314 121.812 120.500 -0.003 0.000 2.641 192 R HA 0.043 4.374 4.340 -0.016 0.000 0.269 192 R C 0.316 176.640 176.300 0.041 0.000 1.074 192 R CA -0.403 55.701 56.100 0.006 0.000 1.133 192 R CB 0.021 30.310 30.300 -0.019 0.000 1.029 192 R HN 0.484 nan 8.270 nan 0.000 0.488 193 N N 1.825 120.573 118.700 0.081 0.000 2.819 193 N HA -0.023 4.708 4.740 -0.016 0.000 0.284 193 N C -0.976 174.597 175.510 0.105 0.000 1.196 193 N CA 0.110 53.235 53.050 0.124 0.000 1.114 193 N CB 0.061 38.639 38.487 0.152 0.000 1.437 193 N HN 0.546 nan 8.380 nan 0.000 0.518 194 T N -2.417 112.186 114.554 0.080 0.000 2.916 194 T HA 0.647 4.988 4.350 -0.016 0.000 0.292 194 T C 1.264 176.001 174.700 0.062 0.000 1.064 194 T CA -0.465 61.656 62.100 0.034 0.000 1.011 194 T CB 1.382 70.266 68.868 0.028 0.000 1.152 194 T HN 0.083 nan 8.240 nan 0.000 0.510 195 A N 0.812 123.633 122.820 0.002 0.000 1.940 195 A HA -0.093 4.218 4.320 -0.016 0.000 0.219 195 A C 2.388 180.051 177.584 0.131 0.000 1.176 195 A CA 1.820 53.901 52.037 0.073 0.000 0.631 195 A CB -0.909 18.094 19.000 0.005 0.000 0.814 195 A HN 0.914 nan 8.150 nan 0.000 0.446 196 R N -0.477 120.076 120.500 0.088 0.000 2.096 196 R HA -0.114 4.217 4.340 -0.016 0.000 0.235 196 R C 1.685 178.038 176.300 0.089 0.000 1.127 196 R CA 1.798 57.949 56.100 0.086 0.000 0.968 196 R CB -0.143 30.204 30.300 0.078 0.000 0.861 196 R HN 0.477 nan 8.270 nan 0.000 0.440 197 K N -0.365 120.092 120.400 0.095 0.000 2.426 197 K HA 0.112 4.423 4.320 -0.016 0.000 0.193 197 K C -0.056 176.598 176.600 0.090 0.000 1.028 197 K CA -0.061 56.274 56.287 0.080 0.000 1.047 197 K CB 0.447 32.984 32.500 0.061 0.000 0.821 197 K HN 0.029 nan 8.250 nan 0.000 0.513 198 R N 0.684 121.271 120.500 0.145 0.000 3.333 198 R HA -0.199 4.131 4.340 -0.016 0.000 0.256 198 R C 0.258 176.602 176.300 0.074 0.000 1.010 198 R CA 0.363 56.535 56.100 0.120 0.000 0.680 198 R CB -2.330 28.002 30.300 0.053 0.000 1.102 198 R HN 0.321 nan 8.270 nan 0.000 0.440 199 L N 0.199 121.494 121.223 0.120 0.000 2.465 199 L HA -0.155 4.176 4.340 -0.016 0.000 0.224 199 L C 2.246 179.126 176.870 0.018 0.000 1.145 199 L CA 1.428 56.333 54.840 0.109 0.000 0.834 199 L CB -0.357 41.781 42.059 0.131 0.000 0.944 199 L HN 0.315 nan 8.230 nan 0.000 0.451 200 D N 0.779 121.038 120.400 -0.235 0.000 2.144 200 D HA -0.212 4.419 4.640 -0.016 0.000 0.200 200 D C 2.010 178.173 176.300 -0.229 0.000 0.978 200 D CA 1.245 54.974 54.000 -0.452 0.000 0.833 200 D CB -0.304 39.850 40.800 -1.077 0.000 0.961 200 D HN 0.368 nan 8.370 nan 0.000 0.470 201 I N -0.457 120.028 120.570 -0.143 0.000 2.252 201 I HA -0.227 3.933 4.170 -0.016 0.000 0.245 201 I C 2.533 178.624 176.117 -0.043 0.000 1.102 201 I CA 0.807 62.051 61.300 -0.092 0.000 1.385 201 I CB -0.420 37.537 38.000 -0.070 0.000 1.064 201 I HN -0.082 nan 8.210 nan 0.000 0.414 202 Y N 1.489 121.733 120.300 -0.094 0.000 2.097 202 Y HA -0.257 4.284 4.550 -0.016 0.000 0.282 202 Y C 2.501 178.347 175.900 -0.091 0.000 1.152 202 Y CA 1.769 59.843 58.100 -0.044 0.000 1.136 202 Y CB -0.491 37.976 38.460 0.011 0.000 0.975 202 Y HN -0.160 nan 8.280 nan 0.000 0.498 203 V N -0.184 119.690 119.914 -0.066 0.000 2.626 203 V HA -0.234 3.877 4.120 -0.016 0.000 0.252 203 V C 2.272 178.241 176.094 -0.207 0.000 1.067 203 V CA 1.408 63.602 62.300 -0.176 0.000 1.081 203 V CB -0.607 31.197 31.823 -0.031 0.000 0.686 203 V HN 0.393 nan 8.190 nan 0.000 0.468 204 L N 0.419 121.543 121.223 -0.166 0.000 2.027 204 L HA -0.032 4.299 4.340 -0.016 0.000 0.206 204 L C 2.524 179.295 176.870 -0.164 0.000 1.074 204 L CA 2.366 57.117 54.840 -0.148 0.000 0.745 204 L CB -1.156 40.822 42.059 -0.135 0.000 0.898 204 L HN 0.278 nan 8.230 nan 0.000 0.433 205 A N -1.059 121.646 122.820 -0.192 0.000 1.930 205 A HA -0.070 4.241 4.320 -0.016 0.000 0.217 205 A C 2.437 179.919 177.584 -0.170 0.000 1.175 205 A CA 1.539 53.473 52.037 -0.172 0.000 0.627 205 A CB -0.893 17.951 19.000 -0.260 0.000 0.815 205 A HN 0.451 nan 8.150 nan 0.000 0.443 206 A N 0.019 122.553 122.820 -0.476 0.000 1.908 206 A HA 0.112 4.422 4.320 -0.016 0.000 0.218 206 A C 2.489 179.822 177.584 -0.419 0.000 1.181 206 A CA 2.182 53.606 52.037 -1.021 0.000 0.627 206 A CB -0.973 17.147 19.000 -1.467 0.000 0.818 206 A HN 1.039 nan 8.150 nan 0.000 0.445 207 A N -0.566 122.108 122.820 -0.243 0.000 1.930 207 A HA -0.112 4.198 4.320 -0.016 0.000 0.217 207 A C 2.247 179.790 177.584 -0.068 0.000 1.175 207 A CA 1.268 53.239 52.037 -0.111 0.000 0.627 207 A CB -0.415 18.533 19.000 -0.087 0.000 0.815 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 R N -1.441 119.024 120.500 -0.059 0.000 2.070 208 R HA -0.135 4.196 4.340 -0.016 0.000 0.233 208 R C 2.027 178.337 176.300 0.016 0.000 1.137 208 R CA 1.603 57.681 56.100 -0.036 0.000 0.945 208 R CB -1.109 29.170 30.300 -0.035 0.000 0.845 208 R HN 0.632 nan 8.270 nan 0.000 0.430 209 F N 1.692 121.619 119.950 -0.037 0.000 2.095 209 F HA -0.188 4.329 4.527 -0.015 0.000 0.298 209 F C 2.254 178.119 175.800 0.108 0.000 1.104 209 F CA 1.508 59.569 58.000 0.102 0.000 1.232 209 F CB -0.269 38.832 39.000 0.168 0.000 0.987 209 F HN -0.127 nan 8.300 nan 0.000 0.475 210 I N 0.146 120.870 120.570 0.258 0.000 2.286 210 I HA -0.316 3.845 4.170 -0.016 0.000 0.248 210 I C 2.663 178.672 176.117 -0.179 0.000 1.115 210 I CA 1.474 62.836 61.300 0.103 0.000 1.392 210 I CB -0.662 37.407 38.000 0.115 0.000 1.065 210 I HN 0.354 nan 8.210 nan 0.000 0.418 211 S N 1.730 117.320 115.700 -0.184 0.000 2.387 211 S HA -0.205 4.255 4.470 -0.016 0.000 0.226 211 S C 1.957 176.402 174.600 -0.259 0.000 1.026 211 S CA 1.203 59.260 58.200 -0.237 0.000 0.972 211 S CB -0.328 62.776 63.200 -0.161 0.000 0.814 211 S HN 0.594 nan 8.310 nan 0.000 0.477 212 K N -0.396 119.814 120.400 -0.318 0.000 2.361 212 K HA 0.117 4.428 4.320 -0.016 0.000 0.196 212 K C -0.232 175.924 176.600 -0.740 0.000 1.039 212 K CA 0.314 56.302 56.287 -0.498 0.000 1.001 212 K CB -0.261 31.910 32.500 -0.548 0.000 0.795 212 K HN 0.524 nan 8.250 nan 0.000 0.495 213 Y N 1.464 121.549 120.300 -0.358 0.000 2.562 213 Y HA 0.302 4.843 4.550 -0.015 0.000 0.363 213 Y C -1.975 173.813 175.900 -0.187 0.000 0.991 213 Y CA -2.387 55.516 58.100 -0.329 0.000 1.121 213 Y CB 1.377 39.481 38.460 -0.593 0.000 1.159 213 Y HN 0.037 nan 8.280 nan 0.000 0.651 214 P HA -0.114 nan 4.420 nan 0.000 0.228 214 P C 0.144 177.574 177.300 0.217 0.000 1.151 214 P CA 1.426 64.528 63.100 0.003 0.000 0.770 214 P CB 0.526 32.224 31.700 -0.003 0.000 0.786 215 D N -0.960 119.532 120.400 0.152 0.000 2.469 215 D HA 0.172 4.802 4.640 -0.016 0.000 0.213 215 D C 0.604 176.981 176.300 0.129 0.000 1.135 215 D CA -0.150 53.934 54.000 0.141 0.000 0.834 215 D CB 0.430 41.291 40.800 0.101 0.000 1.009 215 D HN 0.058 nan 8.370 nan 0.000 0.507 216 A N 1.146 124.057 122.820 0.152 0.000 2.491 216 A HA 0.140 4.450 4.320 -0.016 0.000 0.261 216 A C 0.308 177.985 177.584 0.154 0.000 1.101 216 A CA -0.112 52.016 52.037 0.153 0.000 0.772 216 A CB 0.153 19.285 19.000 0.219 0.000 1.043 216 A HN -0.160 nan 8.150 nan 0.000 0.501 217 K N 1.619 122.080 120.400 0.100 0.000 2.166 217 K HA 0.355 4.665 4.320 -0.016 0.000 0.273 217 K C -0.632 175.998 176.600 0.050 0.000 1.095 217 K CA 0.412 56.744 56.287 0.074 0.000 0.985 217 K CB 0.274 32.802 32.500 0.046 0.000 1.172 217 K HN 0.416 nan 8.250 nan 0.000 0.401 218 V N 2.895 122.834 119.914 0.041 0.000 3.012 218 V HA 0.552 4.663 4.120 -0.016 0.000 0.307 218 V C -1.537 174.456 176.094 -0.169 0.000 1.166 218 V CA -0.882 61.364 62.300 -0.090 0.000 0.974 218 V CB 2.023 33.793 31.823 -0.088 0.000 1.040 218 V HN 0.601 nan 8.190 nan 0.000 0.428 219 R N 4.144 124.443 120.500 -0.334 0.000 2.744 219 R HA 0.566 4.896 4.340 -0.016 0.000 0.279 219 R C -1.880 174.107 176.300 -0.521 0.000 0.977 219 R CA -0.420 55.499 56.100 -0.300 0.000 0.906 219 R CB 2.176 32.343 30.300 -0.222 0.000 1.197 219 R HN 0.616 nan 8.270 nan 0.000 0.463 220 F N 2.511 122.418 119.950 -0.072 0.000 2.403 220 F HA 0.438 4.956 4.527 -0.016 0.000 0.355 220 F C 0.289 176.124 175.800 0.058 0.000 1.119 220 F CA -0.664 57.306 58.000 -0.049 0.000 1.007 220 F CB 1.275 40.105 39.000 -0.283 0.000 1.194 220 F HN 0.015 nan 8.300 nan 0.000 0.443 221 L N 4.038 125.411 121.223 0.250 0.000 2.334 221 L HA 0.782 5.113 4.340 -0.016 0.000 0.275 221 L C -0.172 176.801 176.870 0.171 0.000 1.036 221 L CA -0.743 54.177 54.840 0.133 0.000 0.807 221 L CB 1.519 43.580 42.059 0.004 0.000 1.231 221 L HN 0.817 nan 8.230 nan 0.000 0.438 222 C N -0.066 119.278 119.300 0.074 0.000 3.306 222 C HA 0.558 5.008 4.460 -0.016 0.000 0.335 222 C C -1.056 173.922 174.990 -0.020 0.000 1.382 222 C CA -1.142 57.876 59.018 -0.001 0.000 1.254 222 C CB 1.773 29.546 27.740 0.054 0.000 1.555 222 C HN 0.772 nan 8.230 nan 0.000 0.463 223 N N 0.560 119.242 118.700 -0.031 0.000 2.404 223 N HA 0.821 5.551 4.740 -0.016 0.000 0.297 223 N C -1.082 174.441 175.510 0.023 0.000 1.163 223 N CA -0.217 52.825 53.050 -0.012 0.000 0.864 223 N CB 1.911 40.384 38.487 -0.023 0.000 1.247 223 N HN 0.951 nan 8.380 nan 0.000 0.510 224 S N -0.575 115.153 115.700 0.047 0.000 2.582 224 S HA 0.186 4.646 4.470 -0.016 0.000 0.287 224 S C -1.325 173.352 174.600 0.129 0.000 1.146 224 S CA -0.787 57.467 58.200 0.091 0.000 0.941 224 S CB 0.077 63.304 63.200 0.045 0.000 1.115 224 S HN 0.757 nan 8.310 nan 0.000 0.458 225 H N 1.494 120.581 119.070 0.028 0.000 2.500 225 H HA 0.521 5.068 4.556 -0.015 0.000 0.351 225 H C 0.396 175.782 175.328 0.097 0.000 1.281 225 H CA -0.672 55.407 56.048 0.051 0.000 1.368 225 H CB 0.337 30.122 29.762 0.039 0.000 1.616 225 H HN 0.749 nan 8.280 nan 0.000 0.591 226 H N 0.880 119.835 119.070 -0.192 0.000 3.192 226 H HA -0.109 4.438 4.556 -0.016 0.000 0.295 226 H C -0.183 174.936 175.328 -0.349 0.000 0.943 226 H CA 0.705 56.633 56.048 -0.201 0.000 1.416 226 H CB 0.128 29.845 29.762 -0.074 0.000 1.434 226 H HN 0.933 nan 8.280 nan 0.000 0.565 227 E N 2.433 122.558 120.200 -0.127 0.000 2.294 227 E HA -0.257 4.084 4.350 -0.016 0.000 0.228 227 E C -0.060 176.361 176.600 -0.298 0.000 1.253 227 E CA 0.456 56.718 56.400 -0.230 0.000 0.716 227 E CB -0.700 28.791 29.700 -0.348 0.000 1.184 227 E HN 0.680 nan 8.360 nan 0.000 0.374 228 S N -0.822 114.676 115.700 -0.336 0.000 2.624 228 S HA 0.198 4.659 4.470 -0.016 0.000 0.263 228 S C 1.225 175.739 174.600 -0.143 0.000 1.287 228 S CA -0.684 57.370 58.200 -0.244 0.000 0.990 228 S CB 1.515 64.621 63.200 -0.156 0.000 0.950 228 S HN 0.174 nan 8.310 nan 0.000 0.561 229 K N -0.035 120.253 120.400 -0.188 0.000 2.044 229 K HA -0.075 4.236 4.320 -0.016 0.000 0.210 229 K C 0.016 176.494 176.600 -0.204 0.000 1.049 229 K CA 1.298 57.419 56.287 -0.278 0.000 0.927 229 K CB -0.403 31.808 32.500 -0.481 0.000 0.713 229 K HN 0.621 nan 8.250 nan 0.000 0.443 230 F N 1.643 121.598 119.950 0.008 0.000 2.411 230 F HA 0.063 4.580 4.527 -0.016 0.000 0.350 230 F C 0.613 176.415 175.800 0.004 0.000 1.114 230 F CA -1.147 56.860 58.000 0.011 0.000 1.135 230 F CB 0.733 39.745 39.000 0.020 0.000 1.120 230 F HN -0.074 nan 8.300 nan 0.000 0.495 231 D N 5.207 125.734 120.400 0.211 0.000 2.441 231 D HA 0.164 4.794 4.640 -0.016 0.000 0.221 231 D C 0.851 177.215 176.300 0.108 0.000 1.156 231 D CA 0.045 54.119 54.000 0.123 0.000 0.896 231 D CB 0.691 41.553 40.800 0.104 0.000 1.028 231 D HN 0.524 nan 8.370 nan 0.000 0.509 232 L N 2.655 123.917 121.223 0.065 0.000 2.046 232 L HA -0.162 4.169 4.340 -0.016 0.000 0.208 232 L C 1.947 178.840 176.870 0.038 0.000 1.077 232 L CA 0.993 55.846 54.840 0.022 0.000 0.747 232 L CB -0.395 41.650 42.059 -0.024 0.000 0.896 232 L HN 0.556 nan 8.230 nan 0.000 0.432 233 H N -1.614 117.485 119.070 0.048 0.000 2.421 233 H HA -0.162 4.385 4.556 -0.016 0.000 0.298 233 H C 2.602 177.955 175.328 0.042 0.000 1.087 233 H CA 1.140 57.209 56.048 0.034 0.000 1.330 233 H CB 0.219 30.002 29.762 0.034 0.000 1.388 233 H HN 0.241 nan 8.280 nan 0.000 0.526 234 S N 0.267 116.071 115.700 0.173 0.000 2.368 234 S HA -0.125 4.336 4.470 -0.016 0.000 0.225 234 S C 2.099 176.746 174.600 0.078 0.000 1.030 234 S CA 1.027 59.297 58.200 0.117 0.000 0.999 234 S CB -0.217 63.045 63.200 0.103 0.000 0.844 234 S HN 0.322 nan 8.310 nan 0.000 0.459 235 I N 1.593 122.198 120.570 0.058 0.000 2.226 235 I HA -0.142 4.018 4.170 -0.016 0.000 0.245 235 I C 2.850 178.969 176.117 0.003 0.000 1.100 235 I CA 1.174 62.478 61.300 0.008 0.000 1.374 235 I CB -0.543 37.428 38.000 -0.048 0.000 1.057 235 I HN 0.397 nan 8.210 nan 0.000 0.413 236 A N 0.677 123.513 122.820 0.025 0.000 1.898 236 A HA -0.187 4.123 4.320 -0.016 0.000 0.216 236 A C 2.359 179.963 177.584 0.034 0.000 1.181 236 A CA 1.309 53.357 52.037 0.018 0.000 0.620 236 A CB -0.833 18.198 19.000 0.051 0.000 0.819 236 A HN 0.443 nan 8.150 nan 0.000 0.442 237 L N -0.720 120.541 121.223 0.064 0.000 2.042 237 L HA -0.202 4.129 4.340 -0.016 0.000 0.210 237 L C 2.673 179.573 176.870 0.050 0.000 1.076 237 L CA 1.671 56.554 54.840 0.071 0.000 0.749 237 L CB -0.218 41.900 42.059 0.099 0.000 0.893 237 L HN 0.335 nan 8.230 nan 0.000 0.432 238 R N -0.829 119.693 120.500 0.036 0.000 2.115 238 R HA -0.162 4.168 4.340 -0.016 0.000 0.226 238 R C 2.051 178.354 176.300 0.005 0.000 1.100 238 R CA 1.208 57.321 56.100 0.022 0.000 0.980 238 R CB -0.062 30.249 30.300 0.018 0.000 0.875 238 R HN 0.303 nan 8.270 nan 0.000 0.445 239 E N 0.689 120.885 120.200 -0.006 0.000 2.299 239 E HA -0.014 4.327 4.350 -0.016 0.000 0.193 239 E C 1.588 178.175 176.600 -0.023 0.000 0.998 239 E CA 0.602 56.988 56.400 -0.024 0.000 0.851 239 E CB 0.093 29.767 29.700 -0.043 0.000 0.795 239 E HN 0.216 nan 8.360 nan 0.000 0.492 240 L N -0.695 120.524 121.223 -0.007 0.000 2.179 240 L HA -0.046 4.285 4.340 -0.016 0.000 0.208 240 L C 2.141 179.016 176.870 0.009 0.000 1.096 240 L CA 0.426 55.265 54.840 -0.002 0.000 0.779 240 L CB -0.102 41.974 42.059 0.028 0.000 0.922 240 L HN 0.060 nan 8.230 nan 0.000 0.443 241 V N -0.018 119.908 119.914 0.019 0.000 2.453 241 V HA -0.209 3.902 4.120 -0.016 0.000 0.247 241 V C 2.663 178.760 176.094 0.004 0.000 1.048 241 V CA 1.674 63.986 62.300 0.020 0.000 1.049 241 V CB -0.649 31.189 31.823 0.026 0.000 0.672 241 V HN 0.454 nan 8.190 nan 0.000 0.457 242 A N 0.516 123.333 122.820 -0.004 0.000 2.015 242 A HA -0.154 4.157 4.320 -0.016 0.000 0.219 242 A C 2.465 180.035 177.584 -0.022 0.000 1.163 242 A CA 1.819 53.848 52.037 -0.013 0.000 0.646 242 A CB -0.527 18.464 19.000 -0.016 0.000 0.806 242 A HN 0.669 nan 8.150 nan 0.000 0.448 243 S N -1.955 113.727 115.700 -0.029 0.000 2.489 243 S HA 0.319 4.780 4.470 -0.016 0.000 0.228 243 S C 1.585 176.160 174.600 -0.041 0.000 0.995 243 S CA 1.257 59.429 58.200 -0.045 0.000 0.934 243 S CB -0.294 62.867 63.200 -0.064 0.000 0.771 243 S HN 1.871 nan 8.310 nan 0.000 0.522 244 G N 0.253 109.039 108.800 -0.024 0.000 2.199 244 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.254 244 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.254 244 G C 0.213 175.108 174.900 -0.009 0.000 0.982 244 G CA 0.085 45.175 45.100 -0.016 0.000 0.632 244 G HN 0.957 nan 8.290 nan 0.000 0.529 245 V N 1.456 121.360 119.914 -0.017 0.000 2.763 245 V HA 0.405 4.516 4.120 -0.016 0.000 0.306 245 V C 0.690 176.824 176.094 0.065 0.000 1.059 245 V CA 0.510 62.809 62.300 -0.001 0.000 1.138 245 V CB 0.735 32.514 31.823 -0.073 0.000 0.940 245 V HN 0.373 nan 8.190 nan 0.000 0.489 246 D N 3.519 123.978 120.400 0.098 0.000 2.354 246 D HA 0.305 4.936 4.640 -0.016 0.000 0.247 246 D C 0.393 176.806 176.300 0.189 0.000 1.138 246 D CA 0.330 54.397 54.000 0.112 0.000 0.958 246 D CB 0.142 40.988 40.800 0.077 0.000 1.144 246 D HN 0.781 nan 8.370 nan 0.000 0.458 247 N N -0.809 117.954 118.700 0.105 0.000 2.738 247 N HA -0.184 4.547 4.740 -0.016 0.000 0.249 247 N C 0.553 176.130 175.510 0.110 0.000 1.047 247 N CA 0.033 53.105 53.050 0.035 0.000 0.707 247 N CB -1.035 37.371 38.487 -0.135 0.000 0.937 247 N HN 0.101 nan 8.380 nan 0.000 0.545 248 V N -0.687 119.339 119.914 0.186 0.000 2.324 248 V HA -0.321 3.790 4.120 -0.016 0.000 0.250 248 V C 1.821 178.039 176.094 0.206 0.000 1.060 248 V CA 2.374 64.803 62.300 0.214 0.000 1.042 248 V CB -0.557 31.361 31.823 0.158 0.000 0.650 248 V HN 0.550 nan 8.190 nan 0.000 0.450 249 F N 0.890 120.845 119.950 0.008 0.000 2.113 249 F HA -0.226 4.292 4.527 -0.015 0.000 0.297 249 F C 2.853 178.631 175.800 -0.036 0.000 1.103 249 F CA 2.004 59.992 58.000 -0.021 0.000 1.248 249 F CB -0.263 38.719 39.000 -0.031 0.000 0.999 249 F HN 0.257 nan 8.300 nan 0.000 0.475 250 T N -1.904 112.645 114.554 -0.010 0.000 2.788 250 T HA -0.264 4.077 4.350 -0.016 0.000 0.268 250 T C 1.664 176.289 174.700 -0.125 0.000 1.044 250 T CA 2.160 64.186 62.100 -0.123 0.000 1.139 250 T CB -0.810 67.978 68.868 -0.133 0.000 0.867 250 T HN 0.503 nan 8.240 nan 0.000 0.454 251 H N -0.037 119.033 119.070 -0.000 0.000 2.357 251 H HA 0.108 4.655 4.556 -0.016 0.000 0.301 251 H C 2.162 177.479 175.328 -0.017 0.000 1.082 251 H CA 1.390 57.447 56.048 0.016 0.000 1.342 251 H CB -0.169 29.614 29.762 0.035 0.000 1.389 251 H HN 0.255 nan 8.280 nan 0.000 0.511 252 L N 1.215 122.459 121.223 0.036 0.000 2.079 252 L HA -0.177 4.154 4.340 -0.016 0.000 0.210 252 L C 1.755 178.520 176.870 -0.175 0.000 1.081 252 L CA 1.616 56.408 54.840 -0.081 0.000 0.752 252 L CB -0.612 41.339 42.059 -0.180 0.000 0.896 252 L HN 0.175 nan 8.230 nan 0.000 0.433 253 N N -0.284 118.258 118.700 -0.263 0.000 2.519 253 N HA -0.178 4.553 4.740 -0.016 0.000 0.186 253 N C 1.575 177.072 175.510 -0.022 0.000 1.062 253 N CA 0.985 53.904 53.050 -0.218 0.000 0.910 253 N CB -0.094 38.252 38.487 -0.235 0.000 0.958 253 N HN 0.444 nan 8.380 nan 0.000 0.445 254 K N -0.535 119.893 120.400 0.047 0.000 2.288 254 K HA 0.055 4.365 4.320 -0.016 0.000 0.201 254 K C 0.008 176.694 176.600 0.145 0.000 1.048 254 K CA 0.432 56.785 56.287 0.109 0.000 0.956 254 K CB 0.257 32.867 32.500 0.183 0.000 0.746 254 K HN 0.237 nan 8.250 nan 0.000 0.461 255 I N 2.087 122.761 120.570 0.174 0.000 2.337 255 I HA 0.072 4.232 4.170 -0.016 0.000 0.291 255 I C -0.208 176.040 176.117 0.220 0.000 1.046 255 I CA 0.091 61.516 61.300 0.209 0.000 1.324 255 I CB 0.671 38.790 38.000 0.198 0.000 1.409 255 I HN -0.049 nan 8.210 nan 0.000 0.494 256 M N 7.726 127.390 119.600 0.105 0.000 2.101 256 M HA 0.493 4.964 4.480 -0.016 0.000 0.340 256 M C -0.730 175.576 176.300 0.009 0.000 1.057 256 M CA -0.270 55.054 55.300 0.040 0.000 0.984 256 M CB 1.451 34.003 32.600 -0.080 0.000 1.560 256 M HN 0.396 nan 8.290 nan 0.000 0.435 257 I N 2.952 123.510 120.570 -0.021 0.000 2.330 257 I HA 0.255 4.415 4.170 -0.016 0.000 0.289 257 I C -0.116 175.985 176.117 -0.027 0.000 1.001 257 I CA -0.716 60.547 61.300 -0.063 0.000 1.193 257 I CB 1.314 39.203 38.000 -0.185 0.000 1.345 257 I HN 0.622 nan 8.210 nan 0.000 0.461 258 N N 5.476 124.161 118.700 -0.025 0.000 2.458 258 N HA 0.238 4.969 4.740 -0.016 0.000 0.270 258 N C 0.481 175.989 175.510 -0.004 0.000 1.102 258 N CA -0.058 52.981 53.050 -0.018 0.000 0.967 258 N CB 0.938 39.404 38.487 -0.034 0.000 1.078 258 N HN 0.449 nan 8.380 nan 0.000 0.471 259 R N 0.563 121.067 120.500 0.006 0.000 2.250 259 R HA 0.102 4.433 4.340 -0.016 0.000 0.194 259 R C 0.190 176.507 176.300 0.027 0.000 0.927 259 R CA 0.363 56.477 56.100 0.024 0.000 1.052 259 R CB 0.123 30.435 30.300 0.019 0.000 1.055 259 R HN 0.731 nan 8.270 nan 0.000 0.537 260 T N -1.233 113.326 114.554 0.009 0.000 2.899 260 T HA 0.248 4.589 4.350 -0.016 0.000 0.295 260 T C 0.232 174.930 174.700 -0.003 0.000 1.033 260 T CA -0.645 61.458 62.100 0.004 0.000 1.084 260 T CB 1.895 70.760 68.868 -0.005 0.000 0.979 260 T HN -0.144 nan 8.240 nan 0.000 0.532 261 V N 4.294 124.205 119.914 -0.006 0.000 2.461 261 V HA 0.352 4.463 4.120 -0.016 0.000 0.275 261 V C -0.380 175.695 176.094 -0.033 0.000 1.047 261 V CA -0.872 61.415 62.300 -0.022 0.000 0.955 261 V CB 0.037 31.844 31.823 -0.027 0.000 0.988 261 V HN 0.713 nan 8.190 nan 0.000 0.471 262 L N 5.552 126.750 121.223 -0.041 0.000 2.416 262 L HA 0.507 4.838 4.340 -0.016 0.000 0.262 262 L C 0.974 177.817 176.870 -0.045 0.000 1.093 262 L CA 0.036 54.850 54.840 -0.043 0.000 0.801 262 L CB 1.009 43.037 42.059 -0.053 0.000 1.191 262 L HN 0.833 nan 8.230 nan 0.000 0.459 263 T N -3.175 111.356 114.554 -0.039 0.000 2.788 263 T HA 0.082 4.423 4.350 -0.016 0.000 0.287 263 T C 0.868 175.550 174.700 -0.029 0.000 1.007 263 T CA -0.519 61.559 62.100 -0.036 0.000 1.005 263 T CB 0.876 69.727 68.868 -0.028 0.000 1.012 263 T HN 0.500 nan 8.240 nan 0.000 0.530 264 D N 0.247 120.633 120.400 -0.024 0.000 2.182 264 D HA -0.140 4.491 4.640 -0.016 0.000 0.201 264 D C 2.053 178.359 176.300 0.010 0.000 0.986 264 D CA 1.617 55.613 54.000 -0.007 0.000 0.847 264 D CB -0.024 40.772 40.800 -0.006 0.000 0.942 264 D HN 0.927 nan 8.370 nan 0.000 0.467 265 E N -0.870 119.333 120.200 0.005 0.000 2.318 265 E HA -0.031 4.310 4.350 -0.016 0.000 0.193 265 E C 1.908 178.511 176.600 0.005 0.000 0.998 265 E CA 0.028 56.436 56.400 0.014 0.000 0.859 265 E CB 0.042 29.749 29.700 0.013 0.000 0.812 265 E HN -0.035 nan 8.360 nan 0.000 0.492 266 R N 1.069 121.562 120.500 -0.013 0.000 2.092 266 R HA -0.026 4.304 4.340 -0.016 0.000 0.231 266 R C 2.335 178.605 176.300 -0.051 0.000 1.119 266 R CA 0.973 57.056 56.100 -0.029 0.000 0.970 266 R CB -0.752 29.527 30.300 -0.035 0.000 0.864 266 R HN 0.186 nan 8.270 nan 0.000 0.440 267 V N 1.666 121.549 119.914 -0.051 0.000 2.343 267 V HA -0.234 3.876 4.120 -0.016 0.000 0.247 267 V C 1.653 177.723 176.094 -0.039 0.000 1.051 267 V CA 2.039 64.280 62.300 -0.097 0.000 1.036 267 V CB -0.433 31.364 31.823 -0.044 0.000 0.654 267 V HN 0.181 nan 8.190 nan 0.000 0.451 268 D N -0.509 119.936 120.400 0.075 0.000 2.117 268 D HA -0.138 4.493 4.640 -0.016 0.000 0.198 268 D C 2.161 178.521 176.300 0.101 0.000 0.982 268 D CA 1.313 55.405 54.000 0.154 0.000 0.828 268 D CB -0.264 40.600 40.800 0.107 0.000 0.967 268 D HN 0.347 nan 8.370 nan 0.000 0.464 269 M N -0.435 119.186 119.600 0.033 0.000 2.117 269 M HA -0.128 4.343 4.480 -0.016 0.000 0.262 269 M C 2.050 178.343 176.300 -0.012 0.000 1.065 269 M CA 1.026 56.332 55.300 0.010 0.000 1.114 269 M CB -0.057 32.537 32.600 -0.010 0.000 1.361 269 M HN -0.012 nan 8.290 nan 0.000 0.408 270 M N -1.142 118.420 119.600 -0.063 0.000 2.117 270 M HA -0.200 4.270 4.480 -0.016 0.000 0.262 270 M C 2.096 178.334 176.300 -0.103 0.000 1.065 270 M CA 1.942 57.165 55.300 -0.128 0.000 1.114 270 M CB -1.110 31.349 32.600 -0.236 0.000 1.361 270 M HN 0.232 nan 8.290 nan 0.000 0.408 271 Y N 0.790 121.077 120.300 -0.022 0.000 2.181 271 Y HA -0.132 4.410 4.550 -0.014 0.000 0.288 271 Y C 2.384 178.267 175.900 -0.028 0.000 1.146 271 Y CA 1.073 59.159 58.100 -0.022 0.000 1.164 271 Y CB -0.918 37.536 38.460 -0.009 0.000 0.982 271 Y HN 0.386 nan 8.280 nan 0.000 0.515 272 N N -0.476 118.307 118.700 0.139 0.000 2.270 272 N HA -0.105 4.626 4.740 -0.016 0.000 0.181 272 N C 1.911 177.434 175.510 0.022 0.000 1.016 272 N CA 1.030 54.122 53.050 0.069 0.000 0.870 272 N CB -0.193 38.329 38.487 0.058 0.000 0.979 272 N HN 0.314 nan 8.380 nan 0.000 0.431 273 A N 0.624 123.445 122.820 0.002 0.000 2.067 273 A HA -0.003 4.308 4.320 -0.016 0.000 0.219 273 A C 1.352 178.908 177.584 -0.047 0.000 1.158 273 A CA 0.478 52.498 52.037 -0.029 0.000 0.661 273 A CB -0.160 18.817 19.000 -0.039 0.000 0.801 273 A HN 0.287 nan 8.150 nan 0.000 0.452 274 C N -1.177 118.096 119.300 -0.046 0.000 2.354 274 C HA 0.480 4.931 4.460 -0.016 0.000 0.381 274 C C 1.046 175.964 174.990 -0.119 0.000 1.240 274 C CA -0.561 58.403 59.018 -0.089 0.000 2.089 274 C CB 1.086 28.778 27.740 -0.079 0.000 2.234 274 C HN 0.595 nan 8.230 nan 0.000 0.544 275 D N -0.624 119.649 120.400 -0.212 0.000 2.470 275 D HA 0.156 4.786 4.640 -0.016 0.000 0.238 275 D C -0.396 175.685 176.300 -0.366 0.000 1.054 275 D CA 0.945 54.780 54.000 -0.274 0.000 0.896 275 D CB 0.609 41.215 40.800 -0.322 0.000 1.118 275 D HN 0.276 nan 8.370 nan 0.000 0.497 276 V N 2.619 122.266 119.914 -0.444 0.000 2.709 276 V HA 0.317 4.428 4.120 -0.016 0.000 0.308 276 V C -0.505 175.518 176.094 -0.118 0.000 1.062 276 V CA -0.832 61.224 62.300 -0.407 0.000 0.901 276 V CB 2.932 34.328 31.823 -0.712 0.000 1.003 276 V HN -0.047 nan 8.190 nan 0.000 0.425 277 I N 4.606 125.162 120.570 -0.025 0.000 2.359 277 I HA 0.574 4.735 4.170 -0.016 0.000 0.294 277 I C -0.225 175.982 176.117 0.150 0.000 0.987 277 I CA -0.560 60.794 61.300 0.090 0.000 1.225 277 I CB 1.598 39.652 38.000 0.090 0.000 1.366 277 I HN 0.276 nan 8.210 nan 0.000 0.466 278 V N 6.106 126.137 119.914 0.195 0.000 2.604 278 V HA 0.527 4.638 4.120 -0.016 0.000 0.305 278 V C -0.130 176.022 176.094 0.097 0.000 1.043 278 V CA -0.692 61.748 62.300 0.233 0.000 0.888 278 V CB 2.447 34.559 31.823 0.483 0.000 0.995 278 V HN 0.804 nan 8.190 nan 0.000 0.429 279 N N 2.818 121.571 118.700 0.088 0.000 2.519 279 N HA 0.255 4.986 4.740 -0.016 0.000 0.291 279 N C -0.420 175.120 175.510 0.051 0.000 1.107 279 N CA -0.352 52.726 53.050 0.047 0.000 0.904 279 N CB 2.091 40.609 38.487 0.051 0.000 1.500 279 N HN 0.888 nan 8.380 nan 0.000 0.510 280 C N 1.691 121.017 119.300 0.042 0.000 2.741 280 C HA 0.446 4.896 4.460 -0.016 0.000 0.267 280 C C 1.144 176.145 174.990 0.018 0.000 1.549 280 C CA -0.759 58.276 59.018 0.029 0.000 1.772 280 C CB -2.099 25.665 27.740 0.039 0.000 2.962 280 C HN 0.595 nan 8.230 nan 0.000 0.514 281 S N 1.408 117.126 115.700 0.029 0.000 2.589 281 S HA 0.352 4.813 4.470 -0.016 0.000 0.265 281 S C 1.028 175.637 174.600 0.015 0.000 1.342 281 S CA 0.537 58.758 58.200 0.036 0.000 1.005 281 S CB 0.921 64.156 63.200 0.057 0.000 0.909 281 S HN 0.897 nan 8.310 nan 0.000 0.555 282 S N 0.477 116.188 115.700 0.019 0.000 2.486 282 S HA 0.365 4.825 4.470 -0.016 0.000 0.220 282 S C 0.805 175.420 174.600 0.025 0.000 1.011 282 S CA -0.027 58.160 58.200 -0.022 0.000 0.921 282 S CB -0.403 62.782 63.200 -0.024 0.000 0.785 282 S HN 1.277 nan 8.310 nan 0.000 0.517 283 G N 0.642 109.496 108.800 0.089 0.000 2.687 283 G HA2 0.612 4.562 3.960 -0.016 0.000 0.301 283 G HA3 0.612 4.562 3.960 -0.016 0.000 0.301 283 G C -1.643 173.368 174.900 0.185 0.000 1.416 283 G CA -0.459 44.740 45.100 0.166 0.000 1.005 283 G HN 0.027 nan 8.290 nan 0.000 0.509 284 E N 1.320 121.678 120.200 0.264 0.000 2.274 284 E HA 0.351 4.692 4.350 -0.016 0.000 0.269 284 E C 0.831 177.698 176.600 0.445 0.000 0.891 284 E CA -0.568 55.996 56.400 0.273 0.000 0.784 284 E CB 1.820 31.639 29.700 0.197 0.000 1.225 284 E HN 0.566 nan 8.360 nan 0.000 0.412 285 G N 1.499 110.541 108.800 0.403 0.000 2.403 285 G HA2 -0.145 3.806 3.960 -0.016 0.000 0.216 285 G HA3 -0.145 3.806 3.960 -0.016 0.000 0.216 285 G C 0.921 176.173 174.900 0.588 0.000 1.154 285 G CA 0.692 46.100 45.100 0.513 0.000 0.784 285 G HN 0.467 nan 8.290 nan 0.000 0.538 286 F N -1.070 119.030 119.950 0.249 0.000 1.975 286 F HA 0.401 4.917 4.527 -0.018 0.000 0.259 286 F C 0.959 176.816 175.800 0.095 0.000 1.011 286 F CA 1.081 59.174 58.000 0.155 0.000 1.196 286 F CB 0.525 39.628 39.000 0.172 0.000 1.427 286 F HN 0.395 nan 8.300 nan 0.000 0.669 287 G N 2.771 111.734 108.800 0.271 0.000 2.963 287 G HA2 -0.185 3.766 3.960 -0.016 0.000 0.262 287 G HA3 -0.185 3.766 3.960 -0.016 0.000 0.262 287 G C 0.231 175.246 174.900 0.191 0.000 1.043 287 G CA 0.146 45.340 45.100 0.157 0.000 1.223 287 G HN 0.462 nan 8.290 nan 0.000 0.574 288 L N -0.281 121.107 121.223 0.274 0.000 2.093 288 L HA -0.015 4.316 4.340 -0.016 0.000 0.208 288 L C 2.251 179.211 176.870 0.150 0.000 1.085 288 L CA 1.157 56.135 54.840 0.230 0.000 0.755 288 L CB -0.009 42.145 42.059 0.158 0.000 0.904 288 L HN 0.573 nan 8.230 nan 0.000 0.435 289 C N 0.591 119.985 119.300 0.156 0.000 3.183 289 C HA 0.185 4.636 4.460 -0.016 0.000 0.545 289 C C 1.482 176.565 174.990 0.153 0.000 1.044 289 C CA 0.536 59.669 59.018 0.192 0.000 1.117 289 C CB -2.030 25.812 27.740 0.169 0.000 1.393 289 C HN 0.717 nan 8.230 nan 0.000 0.611 290 S N -0.591 115.174 115.700 0.108 0.000 3.556 290 S HA 0.005 4.466 4.470 -0.016 0.000 0.136 290 S C 1.479 176.161 174.600 0.137 0.000 0.816 290 S CA 0.586 58.838 58.200 0.087 0.000 1.420 290 S CB -0.897 62.358 63.200 0.091 0.000 1.235 290 S HN 0.533 nan 8.310 nan 0.000 0.338 291 A N 1.985 124.953 122.820 0.247 0.000 1.972 291 A HA 0.051 4.361 4.320 -0.016 0.000 0.219 291 A C 1.917 179.531 177.584 0.050 0.000 1.169 291 A CA 1.714 53.925 52.037 0.292 0.000 0.635 291 A CB -0.834 18.224 19.000 0.096 0.000 0.810 291 A HN 0.722 nan 8.150 nan 0.000 0.446 292 E N -0.905 119.221 120.200 -0.123 0.000 2.265 292 E HA -0.105 4.236 4.350 -0.016 0.000 0.196 292 E C 1.875 178.144 176.600 -0.552 0.000 0.996 292 E CA 0.697 56.871 56.400 -0.376 0.000 0.832 292 E CB -0.192 29.183 29.700 -0.543 0.000 0.756 292 E HN 0.639 nan 8.360 nan 0.000 0.491 293 G N 0.397 108.935 108.800 -0.437 0.000 2.744 293 G HA2 0.058 4.008 3.960 -0.016 0.000 0.211 293 G HA3 0.058 4.008 3.960 -0.016 0.000 0.211 293 G C 1.533 176.386 174.900 -0.078 0.000 1.146 293 G CA 0.445 45.382 45.100 -0.271 0.000 0.787 293 G HN 0.264 nan 8.290 nan 0.000 0.534 294 A N 0.930 123.758 122.820 0.012 0.000 1.969 294 A HA 0.091 4.402 4.320 -0.016 0.000 0.218 294 A C 2.560 180.199 177.584 0.092 0.000 1.169 294 A CA 1.873 53.983 52.037 0.120 0.000 0.635 294 A CB -0.551 18.654 19.000 0.341 0.000 0.810 294 A HN 0.703 nan 8.150 nan 0.000 0.445 295 V N -2.178 117.759 119.914 0.039 0.000 2.667 295 V HA -0.075 4.035 4.120 -0.016 0.000 0.252 295 V C 2.020 178.125 176.094 0.018 0.000 1.065 295 V CA 1.494 63.810 62.300 0.026 0.000 1.083 295 V CB -0.929 30.882 31.823 -0.020 0.000 0.692 295 V HN 0.444 nan 8.190 nan 0.000 0.468 296 L N 1.187 122.407 121.223 -0.005 0.000 2.554 296 L HA 0.407 4.738 4.340 -0.016 0.000 0.226 296 L C 1.777 178.655 176.870 0.013 0.000 1.137 296 L CA 0.777 55.620 54.840 0.005 0.000 0.863 296 L CB -0.567 41.490 42.059 -0.004 0.000 0.985 296 L HN 0.626 nan 8.230 nan 0.000 0.451 297 G N 0.771 109.582 108.800 0.019 0.000 2.171 297 G HA2 -0.244 3.706 3.960 -0.016 0.000 0.238 297 G HA3 -0.244 3.706 3.960 -0.016 0.000 0.238 297 G C -0.124 174.770 174.900 -0.009 0.000 1.039 297 G CA -0.167 44.945 45.100 0.021 0.000 0.759 297 G HN 0.183 nan 8.290 nan 0.000 0.501 298 K N 1.219 121.602 120.400 -0.027 0.000 2.156 298 K HA 0.564 4.874 4.320 -0.016 0.000 0.271 298 K C -1.718 174.816 176.600 -0.109 0.000 0.995 298 K CA -2.118 54.121 56.287 -0.080 0.000 0.890 298 K CB 1.479 33.938 32.500 -0.068 0.000 1.073 298 K HN 0.131 nan 8.250 nan 0.000 0.454 299 P HA 0.084 nan 4.420 nan 0.000 0.269 299 P C -0.799 176.327 177.300 -0.290 0.000 1.215 299 P CA -0.108 62.792 63.100 -0.332 0.000 0.780 299 P CB 0.703 31.853 31.700 -0.916 0.000 0.898 300 L N 2.444 123.615 121.223 -0.087 0.000 2.385 300 L HA 0.502 4.833 4.340 -0.016 0.000 0.273 300 L C 0.044 177.046 176.870 0.220 0.000 0.990 300 L CA -0.759 54.084 54.840 0.005 0.000 0.821 300 L CB 1.807 43.777 42.059 -0.148 0.000 1.279 300 L HN 0.237 nan 8.230 nan 0.000 0.412 301 I N 5.029 125.732 120.570 0.222 0.000 2.355 301 I HA 0.458 4.618 4.170 -0.016 0.000 0.288 301 I C -0.371 175.814 176.117 0.114 0.000 0.999 301 I CA -0.410 61.028 61.300 0.230 0.000 1.163 301 I CB 1.322 39.466 38.000 0.240 0.000 1.316 301 I HN 0.443 nan 8.210 nan 0.000 0.454 302 I N 2.524 123.138 120.570 0.072 0.000 2.785 302 I HA 0.624 4.785 4.170 -0.016 0.000 0.302 302 I C 0.073 176.216 176.117 0.043 0.000 1.069 302 I CA -0.715 60.605 61.300 0.034 0.000 1.045 302 I CB 2.275 40.261 38.000 -0.023 0.000 1.236 302 I HN 0.490 nan 8.210 nan 0.000 0.429 303 S N 3.242 118.961 115.700 0.032 0.000 2.528 303 S HA 0.565 5.026 4.470 -0.016 0.000 0.277 303 S C 0.483 175.100 174.600 0.028 0.000 1.297 303 S CA -0.388 57.821 58.200 0.014 0.000 1.052 303 S CB 1.341 64.537 63.200 -0.006 0.000 0.917 303 S HN 1.000 nan 8.310 nan 0.000 0.492 304 A N 3.458 126.290 122.820 0.021 0.000 3.048 304 A HA 0.501 4.811 4.320 -0.016 0.000 0.264 304 A C 0.426 178.032 177.584 0.037 0.000 1.796 304 A CA -0.626 51.432 52.037 0.036 0.000 1.445 304 A CB -1.430 17.587 19.000 0.028 0.000 1.074 304 A HN 1.347 nan 8.150 nan 0.000 0.621 305 V N -1.532 118.409 119.914 0.045 0.000 2.815 305 V HA 0.929 5.040 4.120 -0.016 0.000 0.314 305 V C 0.996 177.130 176.094 0.066 0.000 1.064 305 V CA -0.217 62.117 62.300 0.058 0.000 0.952 305 V CB 0.606 32.458 31.823 0.048 0.000 1.020 305 V HN 1.658 nan 8.190 nan 0.000 0.439 306 G N 3.006 111.825 108.800 0.032 0.000 2.684 306 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.342 306 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.342 306 G C 1.100 175.935 174.900 -0.109 0.000 1.316 306 G CA 1.204 46.252 45.100 -0.086 0.000 0.994 306 G HN 2.038 nan 8.290 nan 0.000 0.541 307 G N -0.167 108.683 108.800 0.083 0.000 2.432 307 G HA2 0.218 4.169 3.960 -0.016 0.000 0.219 307 G HA3 0.218 4.169 3.960 -0.016 0.000 0.219 307 G C 2.168 177.055 174.900 -0.023 0.000 1.135 307 G CA 2.734 47.872 45.100 0.062 0.000 0.767 307 G HN 1.748 nan 8.290 nan 0.000 0.550 308 A N 0.951 123.788 122.820 0.027 0.000 1.908 308 A HA -0.139 4.172 4.320 -0.016 0.000 0.218 308 A C 2.110 179.813 177.584 0.198 0.000 1.181 308 A CA 2.267 54.376 52.037 0.120 0.000 0.627 308 A CB -0.515 18.579 19.000 0.156 0.000 0.818 308 A HN 0.334 nan 8.150 nan 0.000 0.445 309 D N -0.345 120.115 120.400 0.099 0.000 2.144 309 D HA -0.114 4.517 4.640 -0.016 0.000 0.200 309 D C 1.234 177.569 176.300 0.058 0.000 0.978 309 D CA 1.362 55.408 54.000 0.078 0.000 0.833 309 D CB -0.182 40.632 40.800 0.023 0.000 0.961 309 D HN 0.378 nan 8.370 nan 0.000 0.470 310 D N -1.147 119.263 120.400 0.017 0.000 2.137 310 D HA -0.133 4.497 4.640 -0.016 0.000 0.202 310 D C 1.736 178.056 176.300 0.032 0.000 0.970 310 D CA 0.580 54.581 54.000 0.003 0.000 0.837 310 D CB -0.530 40.249 40.800 -0.034 0.000 0.981 310 D HN 0.300 nan 8.370 nan 0.000 0.475 311 Y N -0.076 120.136 120.300 -0.146 0.000 2.242 311 Y HA -0.049 4.495 4.550 -0.010 0.000 0.291 311 Y C 0.226 175.987 175.900 -0.230 0.000 1.137 311 Y CA 0.906 58.826 58.100 -0.299 0.000 1.181 311 Y CB 0.027 38.087 38.460 -0.668 0.000 0.989 311 Y HN -0.231 nan 8.280 nan 0.000 0.527 312 F N -0.127 119.911 119.950 0.146 0.000 2.425 312 F HA 0.471 4.989 4.527 -0.015 0.000 0.331 312 F C 0.346 176.058 175.800 -0.146 0.000 1.085 312 F CA -0.575 57.452 58.000 0.045 0.000 1.028 312 F CB 1.691 40.732 39.000 0.069 0.000 1.177 312 F HN -0.244 nan 8.300 nan 0.000 0.487 313 S N 1.217 116.755 115.700 -0.269 0.000 2.781 313 S HA 0.064 4.525 4.470 -0.016 0.000 0.861 313 S C -0.271 174.084 174.600 -0.408 0.000 0.712 313 S CA -0.020 57.978 58.200 -0.337 0.000 1.587 313 S CB -1.128 62.011 63.200 -0.102 0.000 1.129 313 S HN 1.353 nan 8.310 nan 0.000 0.528 314 G N 2.907 111.377 108.800 -0.550 0.000 4.486 314 G HA2 0.471 4.422 3.960 -0.016 0.000 0.306 314 G HA3 0.471 4.422 3.960 -0.016 0.000 0.306 314 G C 0.144 174.912 174.900 -0.219 0.000 1.331 314 G CA 0.449 45.388 45.100 -0.270 0.000 1.113 314 G HN 0.970 nan 8.290 nan 0.000 0.594 315 D N -0.605 119.678 120.400 -0.194 0.000 2.699 315 D HA -0.198 4.433 4.640 -0.016 0.000 0.239 315 D C 1.560 177.729 176.300 -0.219 0.000 1.136 315 D CA 1.195 55.105 54.000 -0.150 0.000 0.668 315 D CB -1.319 39.413 40.800 -0.113 0.000 1.060 315 D HN 0.548 nan 8.370 nan 0.000 0.429 316 C N -2.496 116.665 119.300 -0.232 0.000 3.070 316 C HA 0.610 5.060 4.460 -0.016 0.000 0.280 316 C C 0.892 175.910 174.990 0.046 0.000 1.264 316 C CA -0.419 58.458 59.018 -0.234 0.000 1.690 316 C CB -0.190 27.390 27.740 -0.266 0.000 2.049 316 C HN 0.158 nan 8.230 nan 0.000 0.636 317 V N -0.410 119.586 119.914 0.137 0.000 3.040 317 V HA 0.350 4.460 4.120 -0.016 0.000 0.312 317 V C -1.355 174.897 176.094 0.263 0.000 1.115 317 V CA -0.604 61.832 62.300 0.227 0.000 0.998 317 V CB 2.156 33.944 31.823 -0.057 0.000 1.042 317 V HN 0.351 nan 8.190 nan 0.000 0.433 318 Y N 3.382 123.774 120.300 0.152 0.000 2.585 318 Y HA 0.333 4.874 4.550 -0.015 0.000 0.354 318 Y C 0.576 176.448 175.900 -0.047 0.000 1.024 318 Y CA 0.072 58.148 58.100 -0.039 0.000 1.321 318 Y CB 0.270 38.657 38.460 -0.122 0.000 1.151 318 Y HN 0.463 nan 8.280 nan 0.000 0.525 319 K N 6.978 127.374 120.400 -0.007 0.000 2.213 319 K HA 0.435 4.746 4.320 -0.016 0.000 0.270 319 K C -1.045 175.568 176.600 0.020 0.000 1.002 319 K CA -0.463 55.835 56.287 0.019 0.000 0.868 319 K CB 1.401 33.887 32.500 -0.024 0.000 1.093 319 K HN 0.606 nan 8.250 nan 0.000 0.454 320 I N 3.714 124.321 120.570 0.061 0.000 2.330 320 I HA 0.193 4.354 4.170 -0.016 0.000 0.289 320 I C 0.002 176.118 176.117 -0.002 0.000 1.001 320 I CA -0.742 60.577 61.300 0.032 0.000 1.193 320 I CB 1.270 39.285 38.000 0.025 0.000 1.345 320 I HN 0.319 nan 8.210 nan 0.000 0.461 321 K N 6.967 127.361 120.400 -0.009 0.000 2.350 321 K HA 0.276 4.587 4.320 -0.016 0.000 0.279 321 K C -2.346 174.238 176.600 -0.026 0.000 1.027 321 K CA -1.474 54.813 56.287 -0.000 0.000 0.969 321 K CB 0.270 32.781 32.500 0.018 0.000 0.954 321 K HN 0.217 nan 8.250 nan 0.000 0.474 322 P HA -0.008 nan 4.420 nan 0.000 0.265 322 P C -0.274 176.976 177.300 -0.083 0.000 1.193 322 P CA 0.338 63.332 63.100 -0.177 0.000 0.765 322 P CB 0.833 32.271 31.700 -0.437 0.000 0.823 323 S N 0.967 116.608 115.700 -0.099 0.000 2.492 323 S HA 0.343 4.804 4.470 -0.016 0.000 0.218 323 S C 0.630 175.241 174.600 0.017 0.000 1.016 323 S CA 0.445 58.633 58.200 -0.019 0.000 0.916 323 S CB 0.199 63.381 63.200 -0.030 0.000 0.791 323 S HN 0.657 nan 8.310 nan 0.000 0.513 324 A N 0.094 122.872 122.820 -0.070 0.000 2.594 324 A HA 0.737 5.048 4.320 -0.016 0.000 0.291 324 A C -2.272 175.234 177.584 -0.131 0.000 1.105 324 A CA -0.703 51.350 52.037 0.026 0.000 0.694 324 A CB 0.907 19.920 19.000 0.023 0.000 1.291 324 A HN 0.338 nan 8.150 nan 0.000 0.410 325 W N 0.503 121.824 121.300 0.034 0.000 2.739 325 W HA 0.667 5.317 4.660 -0.017 0.000 0.331 325 W C -0.176 176.373 176.519 0.049 0.000 1.049 325 W CA -0.239 57.133 57.345 0.046 0.000 1.234 325 W CB 1.659 31.147 29.460 0.048 0.000 1.404 325 W HN 0.762 nan 8.180 nan 0.000 0.477 326 I N -0.432 120.277 120.570 0.232 0.000 3.108 326 I HA 0.756 4.916 4.170 -0.016 0.000 0.312 326 I C -0.194 176.033 176.117 0.183 0.000 1.095 326 I CA -1.128 60.274 61.300 0.169 0.000 1.000 326 I CB 2.011 40.072 38.000 0.102 0.000 1.229 326 I HN 0.187 nan 8.210 nan 0.000 0.454 327 S N 1.267 117.052 115.700 0.142 0.000 2.537 327 S HA 0.409 4.869 4.470 -0.016 0.000 0.275 327 S C 0.201 174.868 174.600 0.112 0.000 1.272 327 S CA -0.462 57.818 58.200 0.133 0.000 1.050 327 S CB 1.361 64.625 63.200 0.107 0.000 0.961 327 S HN 0.511 nan 8.310 nan 0.000 0.496 328 V N 4.544 124.527 119.914 0.116 0.000 3.483 328 V HA 0.115 4.226 4.120 -0.016 0.000 0.301 328 V C 1.158 177.299 176.094 0.077 0.000 1.389 328 V CA 0.074 62.432 62.300 0.097 0.000 1.101 328 V CB 0.001 31.891 31.823 0.112 0.000 0.971 328 V HN 0.850 nan 8.190 nan 0.000 0.434 329 D N 1.811 122.255 120.400 0.074 0.000 2.221 329 D HA -0.193 4.438 4.640 -0.016 0.000 0.204 329 D C 1.577 177.901 176.300 0.039 0.000 0.982 329 D CA 1.768 55.800 54.000 0.055 0.000 0.857 329 D CB 0.029 40.859 40.800 0.051 0.000 0.934 329 D HN 0.668 nan 8.370 nan 0.000 0.475 330 D N 0.173 120.597 120.400 0.040 0.000 2.347 330 D HA -0.108 4.523 4.640 -0.016 0.000 0.215 330 D C 1.859 178.174 176.300 0.024 0.000 0.976 330 D CA 0.193 54.210 54.000 0.029 0.000 0.884 330 D CB -0.353 40.464 40.800 0.029 0.000 0.915 330 D HN 0.081 nan 8.370 nan 0.000 0.526 331 R N 0.532 121.050 120.500 0.031 0.000 2.061 331 R HA -0.044 4.286 4.340 -0.016 0.000 0.230 331 R C -0.259 176.053 176.300 0.019 0.000 1.140 331 R CA 1.855 57.970 56.100 0.025 0.000 0.940 331 R CB 0.053 30.376 30.300 0.039 0.000 0.839 331 R HN 0.355 nan 8.270 nan 0.000 0.429 332 D N -4.398 116.017 120.400 0.024 0.000 2.895 332 D HA 0.210 4.841 4.640 -0.016 0.000 0.320 332 D C 0.512 176.820 176.300 0.014 0.000 1.249 332 D CA -0.341 53.670 54.000 0.018 0.000 0.997 332 D CB -0.071 40.742 40.800 0.022 0.000 1.430 332 D HN -0.003 nan 8.370 nan 0.000 0.558 333 G N -0.421 108.382 108.800 0.005 0.000 2.572 333 G HA2 -0.031 3.920 3.960 -0.016 0.000 0.216 333 G HA3 -0.031 3.920 3.960 -0.016 0.000 0.216 333 G C 1.254 176.153 174.900 -0.003 0.000 1.133 333 G CA 0.758 45.856 45.100 -0.004 0.000 0.791 333 G HN 0.550 nan 8.290 nan 0.000 0.538 334 I N -0.830 119.744 120.570 0.007 0.000 2.233 334 I HA 0.302 4.463 4.170 -0.016 0.000 0.243 334 I C 1.696 177.832 176.117 0.032 0.000 1.093 334 I CA 0.495 61.803 61.300 0.014 0.000 1.380 334 I CB -1.082 36.931 38.000 0.021 0.000 1.067 334 I HN 0.296 nan 8.210 nan 0.000 0.413 335 G N 0.522 109.349 108.800 0.045 0.000 2.697 335 G HA2 0.239 4.190 3.960 -0.016 0.000 0.240 335 G HA3 0.239 4.190 3.960 -0.016 0.000 0.240 335 G C 0.140 175.101 174.900 0.103 0.000 1.346 335 G CA -0.112 45.027 45.100 0.065 0.000 0.887 335 G HN 1.689 nan 8.290 nan 0.000 0.569 336 G N -2.068 106.808 108.800 0.127 0.000 2.316 336 G HA2 0.558 4.509 3.960 -0.016 0.000 0.349 336 G HA3 0.558 4.509 3.960 -0.016 0.000 0.349 336 G C -0.420 174.598 174.900 0.198 0.000 1.274 336 G CA 0.164 45.373 45.100 0.181 0.000 1.018 336 G HN 2.490 nan 8.290 nan 0.000 0.486 337 I N -2.720 118.004 120.570 0.257 0.000 2.569 337 I HA 0.953 5.114 4.170 -0.016 0.000 0.296 337 I C -0.489 175.877 176.117 0.415 0.000 1.028 337 I CA -0.888 60.602 61.300 0.316 0.000 1.082 337 I CB 2.265 40.462 38.000 0.328 0.000 1.264 337 I HN 0.659 nan 8.210 nan 0.000 0.429 338 E N 2.645 123.057 120.200 0.352 0.000 2.369 338 E HA 0.643 4.983 4.350 -0.016 0.000 0.270 338 E C -0.769 175.687 176.600 -0.240 0.000 0.909 338 E CA -1.261 55.245 56.400 0.177 0.000 0.775 338 E CB 2.382 32.137 29.700 0.092 0.000 1.270 338 E HN 0.929 nan 8.360 nan 0.000 0.445 339 G N 1.747 110.038 108.800 -0.848 0.000 2.322 339 G HA2 0.466 4.417 3.960 -0.016 0.000 0.309 339 G HA3 0.466 4.417 3.960 -0.016 0.000 0.309 339 G C -0.505 174.009 174.900 -0.642 0.000 1.121 339 G CA -0.377 43.838 45.100 -1.476 0.000 0.886 339 G HN 0.230 nan 8.290 nan 0.000 0.447 340 I N 3.489 123.758 120.570 -0.503 0.000 2.359 340 I HA 0.288 4.449 4.170 -0.016 0.000 0.294 340 I C 0.790 176.776 176.117 -0.218 0.000 0.987 340 I CA -0.886 60.263 61.300 -0.253 0.000 1.225 340 I CB 1.280 39.190 38.000 -0.149 0.000 1.366 340 I HN 0.517 nan 8.210 nan 0.000 0.466 341 I N 1.915 122.392 120.570 -0.154 0.000 2.764 341 I HA 0.387 4.547 4.170 -0.016 0.000 0.294 341 I C 0.198 176.257 176.117 -0.098 0.000 1.045 341 I CA -0.446 60.783 61.300 -0.117 0.000 1.340 341 I CB 0.697 38.640 38.000 -0.095 0.000 1.436 341 I HN 0.393 nan 8.210 nan 0.000 0.567 342 D N 3.654 124.003 120.400 -0.084 0.000 2.348 342 D HA 0.053 4.684 4.640 -0.016 0.000 0.253 342 D C 0.788 177.028 176.300 -0.100 0.000 1.161 342 D CA -0.184 53.770 54.000 -0.078 0.000 0.876 342 D CB 1.778 42.543 40.800 -0.059 0.000 1.160 342 D HN 0.541 nan 8.370 nan 0.000 0.459 343 V N 4.314 124.166 119.914 -0.103 0.000 2.324 343 V HA -0.230 3.880 4.120 -0.016 0.000 0.250 343 V C 1.267 177.274 176.094 -0.146 0.000 1.060 343 V CA 2.119 64.341 62.300 -0.130 0.000 1.042 343 V CB -0.232 31.523 31.823 -0.113 0.000 0.650 343 V HN 0.605 nan 8.190 nan 0.000 0.450 344 D N -0.433 119.903 120.400 -0.106 0.000 2.178 344 D HA -0.144 4.487 4.640 -0.016 0.000 0.202 344 D C 1.829 178.067 176.300 -0.104 0.000 0.974 344 D CA 1.429 55.375 54.000 -0.090 0.000 0.841 344 D CB -0.265 40.500 40.800 -0.059 0.000 0.953 344 D HN 0.528 nan 8.370 nan 0.000 0.478 345 D N 0.798 121.133 120.400 -0.108 0.000 2.144 345 D HA -0.098 4.533 4.640 -0.016 0.000 0.199 345 D C 2.244 178.417 176.300 -0.211 0.000 0.984 345 D CA 0.205 54.141 54.000 -0.107 0.000 0.834 345 D CB -0.174 40.583 40.800 -0.072 0.000 0.955 345 D HN 0.224 nan 8.370 nan 0.000 0.465 346 L N 0.529 121.568 121.223 -0.306 0.000 2.141 346 L HA -0.131 4.200 4.340 -0.016 0.000 0.209 346 L C 2.302 178.680 176.870 -0.819 0.000 1.094 346 L CA 0.595 55.081 54.840 -0.589 0.000 0.763 346 L CB 0.030 41.743 42.059 -0.577 0.000 0.908 346 L HN -0.076 nan 8.230 nan 0.000 0.437 347 V N -0.074 119.584 119.914 -0.427 0.000 2.295 347 V HA -0.297 3.813 4.120 -0.016 0.000 0.246 347 V C 2.257 178.334 176.094 -0.029 0.000 1.049 347 V CA 1.889 64.099 62.300 -0.150 0.000 1.024 347 V CB -0.478 31.356 31.823 0.019 0.000 0.648 347 V HN 0.465 nan 8.190 nan 0.000 0.447 348 E N 0.368 120.525 120.200 -0.073 0.000 2.097 348 E HA -0.238 4.103 4.350 -0.016 0.000 0.196 348 E C 2.296 178.819 176.600 -0.128 0.000 1.000 348 E CA 1.518 57.910 56.400 -0.014 0.000 0.804 348 E CB -0.418 29.284 29.700 0.003 0.000 0.740 348 E HN 0.608 nan 8.360 nan 0.000 0.454 349 A N 0.467 123.019 122.820 -0.446 0.000 1.933 349 A HA -0.161 4.149 4.320 -0.016 0.000 0.218 349 A C 1.973 179.364 177.584 -0.322 0.000 1.175 349 A CA 1.091 52.564 52.037 -0.940 0.000 0.628 349 A CB -0.810 17.537 19.000 -1.088 0.000 0.814 349 A HN 0.246 nan 8.150 nan 0.000 0.444 350 F N 0.271 120.106 119.950 -0.192 0.000 2.075 350 F HA -0.197 4.321 4.527 -0.016 0.000 0.297 350 F C 3.103 178.950 175.800 0.079 0.000 1.113 350 F CA 1.366 59.255 58.000 -0.186 0.000 1.218 350 F CB -0.480 38.153 39.000 -0.613 0.000 0.984 350 F HN 0.399 nan 8.300 nan 0.000 0.472 351 T N -1.261 113.555 114.554 0.436 0.000 2.915 351 T HA -0.262 4.078 4.350 -0.016 0.000 0.269 351 T C 1.701 176.537 174.700 0.226 0.000 1.071 351 T CA 0.953 63.298 62.100 0.409 0.000 1.132 351 T CB -0.908 68.162 68.868 0.337 0.000 0.878 351 T HN 0.255 nan 8.240 nan 0.000 0.479 352 F N 0.889 120.833 119.950 -0.010 0.000 2.134 352 F HA 0.142 4.659 4.527 -0.017 0.000 0.299 352 F C 1.278 177.012 175.800 -0.109 0.000 1.097 352 F CA 0.962 58.867 58.000 -0.158 0.000 1.264 352 F CB -0.197 38.568 39.000 -0.392 0.000 1.001 352 F HN 0.185 nan 8.300 nan 0.000 0.479 353 F N 0.823 120.900 119.950 0.213 0.000 2.693 353 F HA 0.163 4.680 4.527 -0.017 0.000 0.303 353 F C 1.995 177.830 175.800 0.058 0.000 1.097 353 F CA 0.016 58.078 58.000 0.103 0.000 1.330 353 F CB -0.840 38.270 39.000 0.184 0.000 1.067 353 F HN 0.042 nan 8.300 nan 0.000 0.565 354 K N -0.422 120.143 120.400 0.276 0.000 2.418 354 K HA -0.056 4.255 4.320 -0.016 0.000 0.195 354 K C 0.203 176.836 176.600 0.055 0.000 1.035 354 K CA 0.480 56.865 56.287 0.163 0.000 1.003 354 K CB 0.008 32.641 32.500 0.222 0.000 0.793 354 K HN -0.039 nan 8.250 nan 0.000 0.494 355 D N 2.822 123.234 120.400 0.020 0.000 2.325 355 D HA -0.035 4.596 4.640 -0.016 0.000 0.251 355 D C 0.615 176.906 176.300 -0.016 0.000 1.196 355 D CA -0.088 53.892 54.000 -0.034 0.000 0.866 355 D CB 1.398 42.128 40.800 -0.117 0.000 1.101 355 D HN 0.457 nan 8.370 nan 0.000 0.476 356 E N 3.607 123.797 120.200 -0.017 0.000 2.204 356 E HA -0.196 4.144 4.350 -0.016 0.000 0.194 356 E C 1.553 178.153 176.600 -0.001 0.000 0.989 356 E CA 0.793 57.183 56.400 -0.016 0.000 0.824 356 E CB 0.061 29.748 29.700 -0.022 0.000 0.756 356 E HN 0.347 nan 8.360 nan 0.000 0.477 357 K N 0.666 121.062 120.400 -0.007 0.000 2.103 357 K HA -0.177 4.133 4.320 -0.016 0.000 0.207 357 K C 1.692 178.314 176.600 0.036 0.000 1.048 357 K CA 1.668 57.959 56.287 0.007 0.000 0.930 357 K CB -0.003 32.492 32.500 -0.009 0.000 0.716 357 K HN 0.101 nan 8.250 nan 0.000 0.444 358 N N 0.694 119.396 118.700 0.003 0.000 2.171 358 N HA -0.082 4.649 4.740 -0.016 0.000 0.184 358 N C 1.700 177.378 175.510 0.281 0.000 1.021 358 N CA 0.977 54.066 53.050 0.064 0.000 0.854 358 N CB -0.142 38.153 38.487 -0.319 0.000 0.994 358 N HN 0.230 nan 8.380 nan 0.000 0.426 359 R N 1.096 121.690 120.500 0.157 0.000 2.105 359 R HA -0.068 4.263 4.340 -0.016 0.000 0.239 359 R C 2.112 178.423 176.300 0.017 0.000 1.135 359 R CA 1.003 57.086 56.100 -0.030 0.000 0.967 359 R CB -0.115 30.108 30.300 -0.127 0.000 0.861 359 R HN 0.263 nan 8.270 nan 0.000 0.442 360 K N 0.865 121.296 120.400 0.052 0.000 2.057 360 K HA -0.204 4.107 4.320 -0.016 0.000 0.206 360 K C 1.986 178.645 176.600 0.098 0.000 1.050 360 K CA 1.600 57.918 56.287 0.052 0.000 0.935 360 K CB 0.118 32.641 32.500 0.038 0.000 0.715 360 K HN -0.037 nan 8.250 nan 0.000 0.439 361 E N -0.341 119.961 120.200 0.169 0.000 2.046 361 E HA -0.161 4.179 4.350 -0.016 0.000 0.190 361 E C 1.630 178.352 176.600 0.204 0.000 0.982 361 E CA 1.479 57.993 56.400 0.190 0.000 0.800 361 E CB -0.211 29.643 29.700 0.256 0.000 0.756 361 E HN 0.338 nan 8.360 nan 0.000 0.449 362 Y N -0.359 120.032 120.300 0.152 0.000 2.395 362 Y HA 0.191 4.734 4.550 -0.012 0.000 0.293 362 Y C 2.227 178.166 175.900 0.066 0.000 1.123 362 Y CA 1.118 59.316 58.100 0.164 0.000 1.227 362 Y CB -0.519 38.155 38.460 0.357 0.000 1.012 362 Y HN 0.210 nan 8.280 nan 0.000 0.552 363 G N -0.364 108.526 108.800 0.150 0.000 2.422 363 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.218 363 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.218 363 G C 1.735 176.671 174.900 0.060 0.000 1.140 363 G CA 0.807 45.939 45.100 0.054 0.000 0.775 363 G HN 0.309 nan 8.290 nan 0.000 0.545 364 K N 0.176 120.613 120.400 0.062 0.000 2.155 364 K HA 0.048 4.359 4.320 -0.016 0.000 0.203 364 K C 2.641 179.270 176.600 0.048 0.000 1.052 364 K CA 0.355 56.671 56.287 0.048 0.000 0.948 364 K CB -0.101 32.423 32.500 0.039 0.000 0.728 364 K HN 0.176 nan 8.250 nan 0.000 0.448 365 R N 0.357 120.876 120.500 0.030 0.000 2.062 365 R HA -0.105 4.225 4.340 -0.016 0.000 0.231 365 R C 2.389 178.743 176.300 0.089 0.000 1.136 365 R CA 1.661 57.765 56.100 0.006 0.000 0.948 365 R CB -0.492 29.729 30.300 -0.132 0.000 0.845 365 R HN 0.193 nan 8.270 nan 0.000 0.430 366 V N -0.956 119.027 119.914 0.115 0.000 2.407 366 V HA -0.268 3.842 4.120 -0.016 0.000 0.248 366 V C 2.183 178.422 176.094 0.241 0.000 1.055 366 V CA 1.873 64.300 62.300 0.211 0.000 1.049 366 V CB -0.779 31.151 31.823 0.180 0.000 0.662 366 V HN 0.326 nan 8.190 nan 0.000 0.455 367 Q N 0.204 120.095 119.800 0.152 0.000 2.079 367 Q HA -0.227 4.103 4.340 -0.016 0.000 0.200 367 Q C 2.005 178.074 176.000 0.116 0.000 0.974 367 Q CA 2.111 57.987 55.803 0.121 0.000 0.840 367 Q CB -0.130 28.655 28.738 0.079 0.000 0.898 367 Q HN 0.714 nan 8.270 nan 0.000 0.430 368 D N -0.345 120.123 120.400 0.113 0.000 2.219 368 D HA -0.121 4.510 4.640 -0.016 0.000 0.205 368 D C 1.253 177.628 176.300 0.125 0.000 0.970 368 D CA 0.633 54.690 54.000 0.095 0.000 0.851 368 D CB -0.114 40.732 40.800 0.077 0.000 0.943 368 D HN 0.234 nan 8.370 nan 0.000 0.488 369 F N 0.617 120.575 119.950 0.014 0.000 2.118 369 F HA -0.065 4.452 4.527 -0.017 0.000 0.293 369 F C 1.990 177.776 175.800 -0.023 0.000 1.102 369 F CA 0.782 58.778 58.000 -0.007 0.000 1.247 369 F CB -0.239 38.770 39.000 0.015 0.000 1.017 369 F HN -0.223 nan 8.300 nan 0.000 0.475 370 V N 0.913 120.847 119.914 0.032 0.000 2.913 370 V HA -0.219 3.891 4.120 -0.016 0.000 0.260 370 V C 2.278 178.354 176.094 -0.030 0.000 1.098 370 V CA 1.338 63.608 62.300 -0.050 0.000 1.121 370 V CB -0.800 31.114 31.823 0.152 0.000 0.714 370 V HN 0.276 nan 8.190 nan 0.000 0.487 371 K N 0.628 121.018 120.400 -0.017 0.000 2.063 371 K HA -0.201 4.110 4.320 -0.016 0.000 0.208 371 K C 2.312 178.868 176.600 -0.074 0.000 1.048 371 K CA 2.019 58.301 56.287 -0.008 0.000 0.928 371 K CB -0.392 32.109 32.500 0.001 0.000 0.713 371 K HN 0.716 nan 8.250 nan 0.000 0.442 372 T N -0.497 113.955 114.554 -0.169 0.000 2.995 372 T HA -0.014 4.327 4.350 -0.016 0.000 0.269 372 T C 0.832 175.388 174.700 -0.239 0.000 1.091 372 T CA 0.313 62.287 62.100 -0.209 0.000 1.128 372 T CB 0.060 68.768 68.868 -0.266 0.000 0.891 372 T HN -0.124 nan 8.240 nan 0.000 0.492 373 K N 3.042 123.279 120.400 -0.273 0.000 2.485 373 K HA 0.191 4.501 4.320 -0.016 0.000 0.277 373 K C -2.522 173.993 176.600 -0.141 0.000 0.990 373 K CA -1.519 54.634 56.287 -0.224 0.000 0.994 373 K CB 0.033 32.436 32.500 -0.162 0.000 0.906 373 K HN 0.245 nan 8.250 nan 0.000 0.488 374 P HA 0.019 nan 4.420 nan 0.000 0.271 374 P C 0.059 177.122 177.300 -0.394 0.000 1.220 374 P CA 0.020 62.993 63.100 -0.213 0.000 0.768 374 P CB 0.601 32.212 31.700 -0.148 0.000 0.848 375 T N 1.478 115.642 114.554 -0.651 0.000 2.732 375 T HA 0.101 4.442 4.350 -0.016 0.000 0.287 375 T C 0.747 175.125 174.700 -0.537 0.000 0.993 375 T CA -0.321 61.055 62.100 -1.208 0.000 0.966 375 T CB 0.215 68.499 68.868 -0.973 0.000 1.047 375 T HN 0.365 nan 8.240 nan 0.000 0.527 376 W N 0.194 121.348 121.300 -0.245 0.000 2.374 376 W HA -0.033 4.620 4.660 -0.012 0.000 0.288 376 W C 2.053 178.542 176.519 -0.049 0.000 1.218 376 W CA 0.382 57.723 57.345 -0.007 0.000 1.245 376 W CB -0.068 29.455 29.460 0.105 0.000 1.126 376 W HN 0.738 nan 8.180 nan 0.000 0.545 377 D N -0.200 120.266 120.400 0.109 0.000 2.144 377 D HA -0.161 4.470 4.640 -0.016 0.000 0.200 377 D C 1.598 177.897 176.300 -0.003 0.000 0.978 377 D CA 1.401 55.428 54.000 0.046 0.000 0.833 377 D CB -0.418 40.383 40.800 0.002 0.000 0.961 377 D HN 0.051 nan 8.370 nan 0.000 0.470 378 D N -0.173 120.186 120.400 -0.069 0.000 2.123 378 D HA -0.036 4.595 4.640 -0.016 0.000 0.200 378 D C 2.237 178.507 176.300 -0.050 0.000 0.976 378 D CA 0.419 54.370 54.000 -0.081 0.000 0.831 378 D CB -0.063 40.654 40.800 -0.140 0.000 0.974 378 D HN 0.258 nan 8.370 nan 0.000 0.469 379 I N 0.863 121.414 120.570 -0.033 0.000 2.163 379 I HA -0.218 3.943 4.170 -0.016 0.000 0.240 379 I C 2.309 178.451 176.117 0.041 0.000 1.081 379 I CA 0.831 62.131 61.300 -0.000 0.000 1.353 379 I CB -0.113 37.899 38.000 0.020 0.000 1.054 379 I HN -0.136 nan 8.210 nan 0.000 0.407 380 S N -0.193 115.574 115.700 0.112 0.000 2.399 380 S HA -0.187 4.273 4.470 -0.016 0.000 0.231 380 S C 2.106 176.732 174.600 0.044 0.000 1.022 380 S CA 1.595 59.849 58.200 0.091 0.000 0.983 380 S CB -0.281 62.991 63.200 0.120 0.000 0.803 380 S HN 0.425 nan 8.310 nan 0.000 0.480 381 S N 0.977 116.693 115.700 0.026 0.000 2.428 381 S HA -0.108 4.353 4.470 -0.016 0.000 0.230 381 S C 1.559 176.158 174.600 -0.002 0.000 1.014 381 S CA 1.030 59.236 58.200 0.011 0.000 0.957 381 S CB -0.302 62.897 63.200 -0.002 0.000 0.784 381 S HN 0.488 nan 8.310 nan 0.000 0.499 382 D N 0.405 120.791 120.400 -0.024 0.000 2.194 382 D HA 0.043 4.673 4.640 -0.016 0.000 0.204 382 D C 1.686 177.939 176.300 -0.078 0.000 0.964 382 D CA 0.578 54.549 54.000 -0.047 0.000 0.846 382 D CB -0.163 40.595 40.800 -0.071 0.000 0.962 382 D HN 0.356 nan 8.370 nan 0.000 0.490 383 I N 0.988 121.494 120.570 -0.107 0.000 2.163 383 I HA -0.218 3.943 4.170 -0.016 0.000 0.243 383 I C 2.337 178.269 176.117 -0.308 0.000 1.085 383 I CA 1.024 62.178 61.300 -0.242 0.000 1.347 383 I CB -0.386 37.514 38.000 -0.166 0.000 1.044 383 I HN 0.231 nan 8.210 nan 0.000 0.408 384 I N -2.630 117.933 120.570 -0.011 0.000 2.546 384 I HA -0.132 4.029 4.170 -0.016 0.000 0.255 384 I C 1.764 177.973 176.117 0.153 0.000 1.163 384 I CA 1.363 62.783 61.300 0.200 0.000 1.457 384 I CB -0.653 37.490 38.000 0.237 0.000 1.092 384 I HN 0.069 nan 8.210 nan 0.000 0.434 385 D N 1.124 121.567 120.400 0.072 0.000 2.144 385 D HA -0.172 4.459 4.640 -0.016 0.000 0.199 385 D C 1.855 178.226 176.300 0.117 0.000 0.984 385 D CA 1.299 55.348 54.000 0.082 0.000 0.834 385 D CB -0.235 40.594 40.800 0.048 0.000 0.955 385 D HN 0.448 nan 8.370 nan 0.000 0.465 386 F N 0.311 120.186 119.950 -0.124 0.000 2.206 386 F HA -0.026 4.492 4.527 -0.015 0.000 0.298 386 F C 1.938 177.714 175.800 -0.040 0.000 1.090 386 F CA 0.857 58.773 58.000 -0.141 0.000 1.323 386 F CB -0.609 38.224 39.000 -0.279 0.000 1.028 386 F HN -0.107 nan 8.300 nan 0.000 0.492 387 F N 0.418 120.328 119.950 -0.067 0.000 2.186 387 F HA -0.230 4.289 4.527 -0.013 0.000 0.299 387 F C 2.224 177.941 175.800 -0.138 0.000 1.090 387 F CA 0.785 58.678 58.000 -0.179 0.000 1.307 387 F CB -0.457 38.492 39.000 -0.085 0.000 1.019 387 F HN -0.038 nan 8.300 nan 0.000 0.489 388 N N 0.169 118.966 118.700 0.162 0.000 2.244 388 N HA -0.140 4.590 4.740 -0.016 0.000 0.183 388 N C 1.945 177.480 175.510 0.041 0.000 1.016 388 N CA 1.573 54.687 53.050 0.106 0.000 0.866 388 N CB -0.514 38.054 38.487 0.136 0.000 0.980 388 N HN 0.256 nan 8.380 nan 0.000 0.430 389 S N 0.212 115.923 115.700 0.020 0.000 2.481 389 S HA 0.071 4.532 4.470 -0.016 0.000 0.231 389 S C 1.818 176.396 174.600 -0.037 0.000 0.996 389 S CA 0.294 58.499 58.200 0.008 0.000 0.942 389 S CB -0.264 62.967 63.200 0.051 0.000 0.768 389 S HN 0.203 nan 8.310 nan 0.000 0.520 390 L N -0.389 120.775 121.223 -0.098 0.000 2.567 390 L HA 0.334 4.664 4.340 -0.016 0.000 0.225 390 L C 1.762 178.596 176.870 -0.060 0.000 1.119 390 L CA 0.117 54.891 54.840 -0.110 0.000 0.871 390 L CB -0.042 41.891 42.059 -0.211 0.000 1.036 390 L HN 0.268 nan 8.230 nan 0.000 0.459 391 L N -1.266 119.933 121.223 -0.041 0.000 2.269 391 L HA 0.180 4.510 4.340 -0.016 0.000 0.200 391 L C 0.984 177.846 176.870 -0.013 0.000 1.069 391 L CA 0.802 55.624 54.840 -0.031 0.000 0.804 391 L CB 0.149 42.187 42.059 -0.035 0.000 0.987 391 L HN 0.115 nan 8.230 nan 0.000 0.468 392 R N 0.000 120.499 120.500 -0.002 0.000 2.786 392 R HA 0.000 4.331 4.340 -0.016 0.000 0.208 392 R CA 0.000 56.103 56.100 0.006 0.000 0.921 392 R CB 0.000 30.305 30.300 0.009 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535