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 1lzo_1_D DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.240 176.300 -0.101 0.000 0.893 3 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 3 R CB 0.000 30.307 30.300 0.012 0.000 0.687 4 K N 2.203 122.593 120.400 -0.017 0.000 2.383 4 K HA 0.127 4.447 4.320 -0.000 0.000 0.286 4 K C -0.599 176.077 176.600 0.125 0.000 1.051 4 K CA -0.151 56.144 56.287 0.013 0.000 0.974 4 K CB 0.256 32.811 32.500 0.091 0.000 0.968 4 K HN 0.326 nan 8.250 nan 0.000 0.475 5 Y N 2.350 122.693 120.300 0.072 0.000 2.702 5 Y HA -0.040 4.509 4.550 -0.000 0.000 0.336 5 Y C 0.048 176.021 175.900 0.122 0.000 1.235 5 Y CA 0.055 58.182 58.100 0.046 0.000 1.492 5 Y CB 0.133 38.573 38.460 -0.034 0.000 1.308 5 Y HN 0.373 nan 8.280 nan 0.000 0.589 6 F N 2.931 122.942 119.950 0.102 0.000 2.499 6 F HA 0.592 5.119 4.527 -0.000 0.000 0.333 6 F C -1.410 174.357 175.800 -0.054 0.000 1.138 6 F CA -1.006 57.020 58.000 0.043 0.000 0.945 6 F CB 0.863 39.918 39.000 0.091 0.000 1.181 6 F HN 0.093 nan 8.300 nan 0.000 0.435 7 V N 5.558 125.245 119.914 -0.377 0.000 2.417 7 V HA 0.860 4.979 4.120 -0.000 0.000 0.291 7 V C -0.194 175.769 176.094 -0.218 0.000 1.024 7 V CA -0.628 61.554 62.300 -0.196 0.000 0.861 7 V CB 1.076 32.816 31.823 -0.138 0.000 0.985 7 V HN 0.930 nan 8.190 nan 0.000 0.436 8 A N 3.621 126.490 122.820 0.082 0.000 2.374 8 A HA 0.942 5.262 4.320 -0.000 0.000 0.317 8 A C -0.103 177.663 177.584 0.303 0.000 1.094 8 A CA -0.457 51.678 52.037 0.163 0.000 0.765 8 A CB 1.779 20.972 19.000 0.321 0.000 1.268 8 A HN 1.378 nan 8.150 nan 0.000 0.438 9 A N 2.166 125.084 122.820 0.164 0.000 2.508 9 A HA 0.509 4.829 4.320 -0.000 0.000 0.336 9 A C -0.188 177.418 177.584 0.038 0.000 1.360 9 A CA -0.582 51.398 52.037 -0.094 0.000 0.841 9 A CB -0.414 18.243 19.000 -0.571 0.000 1.136 9 A HN 0.774 nan 8.150 nan 0.000 0.489 10 N N 2.539 121.308 118.700 0.115 0.000 2.663 10 N HA 0.056 4.796 4.740 -0.000 0.000 0.250 10 N C 0.164 175.789 175.510 0.192 0.000 1.129 10 N CA -0.628 52.473 53.050 0.084 0.000 0.995 10 N CB -0.024 38.459 38.487 -0.008 0.000 1.324 10 N HN 0.633 nan 8.380 nan 0.000 0.512 11 W N 3.297 124.616 121.300 0.033 0.000 2.632 11 W HA 0.042 4.702 4.660 -0.000 0.000 0.248 11 W C 1.071 177.583 176.519 -0.013 0.000 1.259 11 W CA -0.228 57.115 57.345 -0.002 0.000 1.288 11 W CB -0.743 28.723 29.460 0.010 0.000 1.136 11 W HN 0.516 nan 8.180 nan 0.000 0.640 12 K N -1.176 119.322 120.400 0.164 0.000 2.235 12 K HA -0.353 3.967 4.320 -0.000 0.000 0.171 12 K C 0.276 176.920 176.600 0.073 0.000 1.512 12 K CA 1.347 57.659 56.287 0.042 0.000 0.674 12 K CB -1.546 30.946 32.500 -0.013 0.000 0.602 12 K HN 0.019 nan 8.250 nan 0.000 0.948 13 C N 3.474 122.788 119.300 0.024 0.000 2.145 13 C HA 0.309 4.769 4.460 -0.000 0.000 0.374 13 C C -0.888 174.112 174.990 0.017 0.000 1.035 13 C CA -0.278 58.751 59.018 0.018 0.000 1.431 13 C CB -2.076 25.660 27.740 -0.008 0.000 1.789 13 C HN 0.382 nan 8.230 nan 0.000 0.483 14 N N 2.925 121.649 118.700 0.040 0.000 2.516 14 N HA 0.594 5.334 4.740 -0.000 0.000 0.268 14 N C -0.651 174.841 175.510 -0.030 0.000 1.096 14 N CA -0.011 53.030 53.050 -0.015 0.000 0.954 14 N CB 2.069 40.517 38.487 -0.066 0.000 1.676 14 N HN 0.863 nan 8.380 nan 0.000 0.490 15 G N 0.275 109.049 108.800 -0.043 0.000 2.335 15 G HA2 0.252 4.211 3.960 -0.000 0.000 0.592 15 G HA3 0.252 4.211 3.960 -0.000 0.000 0.592 15 G C -1.083 173.823 174.900 0.009 0.000 1.442 15 G CA -0.440 44.599 45.100 -0.101 0.000 0.976 15 G HN 0.769 nan 8.290 nan 0.000 0.652 16 T N -1.386 113.066 114.554 -0.169 0.000 2.843 16 T HA 0.645 4.995 4.350 -0.000 0.000 0.302 16 T C 1.523 176.081 174.700 -0.237 0.000 1.232 16 T CA -0.214 61.792 62.100 -0.157 0.000 1.009 16 T CB 1.443 70.263 68.868 -0.080 0.000 1.254 16 T HN 0.869 nan 8.240 nan 0.000 0.504 17 L N 0.870 121.975 121.223 -0.198 0.000 1.997 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 17 L C 3.030 179.913 176.870 0.022 0.000 1.074 17 L CA 2.162 56.943 54.840 -0.098 0.000 0.763 17 L CB -0.690 41.218 42.059 -0.252 0.000 0.890 17 L HN 0.855 nan 8.230 nan 0.000 0.434 18 E N 0.213 120.378 120.200 -0.059 0.000 2.208 18 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 18 E C 2.086 178.628 176.600 -0.096 0.000 0.988 18 E CA 1.528 57.893 56.400 -0.059 0.000 0.828 18 E CB -0.299 29.365 29.700 -0.060 0.000 0.763 18 E HN 0.616 nan 8.360 nan 0.000 0.478 19 S N 1.468 117.084 115.700 -0.140 0.000 2.362 19 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 19 S C 2.258 176.694 174.600 -0.274 0.000 1.032 19 S CA 0.395 58.477 58.200 -0.197 0.000 0.973 19 S CB -0.712 62.354 63.200 -0.223 0.000 0.849 19 S HN 0.204 nan 8.310 nan 0.000 0.465 20 I N 1.897 122.287 120.570 -0.300 0.000 2.454 20 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 20 I C 2.782 178.717 176.117 -0.304 0.000 1.156 20 I CA 1.242 62.321 61.300 -0.367 0.000 1.433 20 I CB -0.298 37.517 38.000 -0.309 0.000 1.082 20 I HN 0.357 nan 8.210 nan 0.000 0.432 21 K N 0.785 121.067 120.400 -0.196 0.000 2.002 21 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 21 K C 2.349 178.848 176.600 -0.169 0.000 1.048 21 K CA 1.749 57.941 56.287 -0.159 0.000 0.930 21 K CB 0.028 32.496 32.500 -0.054 0.000 0.714 21 K HN 0.153 nan 8.250 nan 0.000 0.438 22 S N 1.432 117.037 115.700 -0.158 0.000 2.354 22 S HA -0.188 4.282 4.470 -0.000 0.000 0.219 22 S C 1.823 176.312 174.600 -0.185 0.000 1.035 22 S CA 1.360 59.477 58.200 -0.139 0.000 1.037 22 S CB -0.455 62.672 63.200 -0.121 0.000 0.956 22 S HN 0.230 nan 8.310 nan 0.000 0.428 23 L N 1.877 122.924 121.223 -0.293 0.000 1.978 23 L HA -0.201 4.139 4.340 -0.000 0.000 0.218 23 L C 2.785 179.265 176.870 -0.650 0.000 1.075 23 L CA 2.630 57.198 54.840 -0.452 0.000 0.767 23 L CB -1.656 40.022 42.059 -0.635 0.000 0.890 23 L HN 0.602 nan 8.230 nan 0.000 0.434 24 T N -2.857 111.344 114.554 -0.588 0.000 2.699 24 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 24 T C 1.870 176.451 174.700 -0.198 0.000 1.036 24 T CA 1.680 63.492 62.100 -0.480 0.000 1.147 24 T CB -0.869 67.801 68.868 -0.331 0.000 0.862 24 T HN 0.406 nan 8.240 nan 0.000 0.446 25 N N 1.309 119.932 118.700 -0.129 0.000 2.039 25 N HA -0.083 4.657 4.740 -0.000 0.000 0.193 25 N C 2.150 177.705 175.510 0.076 0.000 1.044 25 N CA 1.844 54.883 53.050 -0.019 0.000 0.847 25 N CB -0.861 37.611 38.487 -0.024 0.000 1.030 25 N HN 0.452 nan 8.380 nan 0.000 0.422 26 S N -0.126 115.628 115.700 0.089 0.000 2.380 26 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 26 S C 1.713 176.527 174.600 0.357 0.000 1.043 26 S CA 1.034 59.353 58.200 0.199 0.000 1.038 26 S CB -0.541 62.791 63.200 0.220 0.000 0.872 26 S HN 0.310 nan 8.310 nan 0.000 0.456 27 F N 2.577 122.563 119.950 0.060 0.000 2.065 27 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 27 F C 2.305 178.265 175.800 0.268 0.000 1.112 27 F CA 0.733 58.797 58.000 0.107 0.000 1.212 27 F CB -1.401 37.448 39.000 -0.252 0.000 0.975 27 F HN 0.195 nan 8.300 nan 0.000 0.476 28 N N 0.687 119.605 118.700 0.362 0.000 2.091 28 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 28 N C 1.482 177.183 175.510 0.319 0.000 1.021 28 N CA 1.652 54.929 53.050 0.378 0.000 0.862 28 N CB -1.114 37.492 38.487 0.198 0.000 1.018 28 N HN 0.513 nan 8.380 nan 0.000 0.429 29 N N 0.465 119.307 118.700 0.235 0.000 2.094 29 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 29 N C 0.492 176.108 175.510 0.177 0.000 1.023 29 N CA 0.056 53.209 53.050 0.172 0.000 0.857 29 N CB -0.185 38.383 38.487 0.135 0.000 1.013 29 N HN 0.115 nan 8.380 nan 0.000 0.426 30 L N 2.456 123.809 121.223 0.217 0.000 2.562 30 L HA 0.001 4.341 4.340 -0.000 0.000 0.271 30 L C -0.358 176.651 176.870 0.232 0.000 1.167 30 L CA 0.175 55.118 54.840 0.172 0.000 0.917 30 L CB -0.049 42.072 42.059 0.104 0.000 1.187 30 L HN 0.038 nan 8.230 nan 0.000 0.482 31 D N 5.577 126.076 120.400 0.165 0.000 2.316 31 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 31 D C -0.780 175.638 176.300 0.197 0.000 1.171 31 D CA -0.100 53.986 54.000 0.143 0.000 0.856 31 D CB 0.220 41.065 40.800 0.076 0.000 1.090 31 D HN 0.372 nan 8.370 nan 0.000 0.476 32 F N 1.256 121.151 119.950 -0.092 0.000 2.645 32 F HA 0.419 4.946 4.527 -0.000 0.000 0.310 32 F C -1.494 174.240 175.800 -0.109 0.000 1.102 32 F CA -1.350 56.585 58.000 -0.109 0.000 0.952 32 F CB 1.265 40.171 39.000 -0.157 0.000 1.326 32 F HN 0.072 nan 8.300 nan 0.000 0.456 33 D N 4.069 124.351 120.400 -0.196 0.000 2.313 33 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 33 D C -1.654 174.456 176.300 -0.317 0.000 1.142 33 D CA -2.768 51.063 54.000 -0.282 0.000 0.847 33 D CB 1.780 42.520 40.800 -0.100 0.000 1.082 33 D HN 0.370 nan 8.370 nan 0.000 0.480 34 P HA -0.125 nan 4.420 nan 0.000 0.226 34 P C 0.953 178.214 177.300 -0.064 0.000 1.153 34 P CA 0.616 63.547 63.100 -0.283 0.000 0.777 34 P CB 0.248 31.754 31.700 -0.324 0.000 0.794 35 S N -0.402 115.259 115.700 -0.066 0.000 2.470 35 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 35 S C 1.726 176.334 174.600 0.015 0.000 1.006 35 S CA 0.349 58.541 58.200 -0.013 0.000 0.934 35 S CB -0.506 62.678 63.200 -0.026 0.000 0.778 35 S HN 0.171 nan 8.310 nan 0.000 0.517 36 K N -0.084 120.327 120.400 0.018 0.000 2.354 36 K HA 0.412 4.731 4.320 -0.000 0.000 0.194 36 K C -0.691 175.954 176.600 0.075 0.000 1.038 36 K CA -0.039 56.269 56.287 0.034 0.000 1.052 36 K CB 0.495 33.010 32.500 0.025 0.000 0.861 36 K HN 0.333 nan 8.250 nan 0.000 0.535 37 L N 1.183 122.479 121.223 0.123 0.000 2.614 37 L HA 0.308 4.648 4.340 -0.000 0.000 0.264 37 L C -2.153 174.837 176.870 0.200 0.000 0.940 37 L CA -0.517 54.425 54.840 0.169 0.000 0.903 37 L CB 1.877 44.047 42.059 0.184 0.000 1.306 37 L HN -0.121 nan 8.230 nan 0.000 0.410 38 D N 4.009 124.507 120.400 0.163 0.000 2.264 38 D HA 0.479 5.119 4.640 -0.000 0.000 0.250 38 D C -0.739 175.467 176.300 -0.156 0.000 1.113 38 D CA 0.206 54.269 54.000 0.104 0.000 0.871 38 D CB 2.276 43.253 40.800 0.296 0.000 1.167 38 D HN 0.322 nan 8.370 nan 0.000 0.447 39 V N 3.184 123.014 119.914 -0.140 0.000 2.409 39 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 39 V C -0.028 175.928 176.094 -0.229 0.000 1.017 39 V CA -0.751 61.391 62.300 -0.263 0.000 0.841 39 V CB 1.987 33.595 31.823 -0.359 0.000 1.003 39 V HN 0.234 nan 8.190 nan 0.000 0.426 40 V N 5.450 125.110 119.914 -0.424 0.000 2.540 40 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 40 V C -0.384 175.457 176.094 -0.422 0.000 1.035 40 V CA -0.734 61.255 62.300 -0.518 0.000 0.873 40 V CB 2.181 33.456 31.823 -0.913 0.000 0.992 40 V HN 0.611 nan 8.190 nan 0.000 0.428 41 V N 6.083 125.695 119.914 -0.503 0.000 2.540 41 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 41 V C -1.494 174.211 176.094 -0.647 0.000 1.035 41 V CA -0.379 61.603 62.300 -0.530 0.000 0.873 41 V CB 1.540 33.004 31.823 -0.599 0.000 0.992 41 V HN 0.649 nan 8.190 nan 0.000 0.428 42 F N 8.570 128.272 119.950 -0.412 0.000 2.382 42 F HA 0.681 5.208 4.527 -0.000 0.000 0.361 42 F C -2.163 173.528 175.800 -0.182 0.000 1.109 42 F CA -2.597 55.287 58.000 -0.194 0.000 1.031 42 F CB 1.515 40.492 39.000 -0.038 0.000 1.234 42 F HN 0.388 nan 8.300 nan 0.000 0.445 43 P HA 0.343 nan 4.420 nan 0.000 0.301 43 P C -0.469 177.011 177.300 0.301 0.000 1.309 43 P CA -0.440 62.860 63.100 0.334 0.000 0.782 43 P CB 1.720 33.626 31.700 0.342 0.000 1.282 44 V N 0.719 120.803 119.914 0.283 0.000 2.924 44 V HA -0.040 4.080 4.120 -0.000 0.000 0.305 44 V C 2.350 178.516 176.094 0.120 0.000 1.073 44 V CA 0.910 63.272 62.300 0.103 0.000 1.098 44 V CB 0.182 31.941 31.823 -0.108 0.000 1.000 44 V HN 0.821 nan 8.190 nan 0.000 0.484 45 S N 3.834 119.579 115.700 0.076 0.000 2.380 45 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 45 S C 1.753 176.428 174.600 0.124 0.000 1.050 45 S CA 2.016 60.274 58.200 0.096 0.000 1.100 45 S CB -1.139 62.078 63.200 0.029 0.000 0.984 45 S HN 1.267 nan 8.310 nan 0.000 0.434 46 V N -0.556 119.377 119.914 0.033 0.000 3.026 46 V HA -0.040 4.080 4.120 -0.000 0.000 0.265 46 V C 1.801 178.013 176.094 0.196 0.000 1.121 46 V CA 1.906 64.240 62.300 0.056 0.000 1.142 46 V CB -1.588 30.213 31.823 -0.036 0.000 0.730 46 V HN 0.711 nan 8.190 nan 0.000 0.503 47 H N -2.753 116.414 119.070 0.162 0.000 2.622 47 H HA 0.176 4.732 4.556 -0.000 0.000 0.269 47 H C 1.709 177.146 175.328 0.181 0.000 0.977 47 H CA 0.441 56.603 56.048 0.189 0.000 1.179 47 H CB 0.294 30.178 29.762 0.204 0.000 1.458 47 H HN 0.518 nan 8.280 nan 0.000 0.531 48 Y N 2.303 122.727 120.300 0.207 0.000 1.979 48 Y HA -0.379 4.171 4.550 -0.000 0.000 0.262 48 Y C 2.178 178.143 175.900 0.108 0.000 1.142 48 Y CA 2.312 60.486 58.100 0.123 0.000 1.096 48 Y CB -0.464 38.047 38.460 0.085 0.000 0.958 48 Y HN 0.103 nan 8.280 nan 0.000 0.484 49 D N -1.083 119.484 120.400 0.278 0.000 2.177 49 D HA -0.342 4.298 4.640 -0.000 0.000 0.189 49 D C 2.315 178.649 176.300 0.056 0.000 1.002 49 D CA 2.249 56.352 54.000 0.172 0.000 0.845 49 D CB -0.684 40.248 40.800 0.219 0.000 0.960 49 D HN 0.638 nan 8.370 nan 0.000 0.447 50 H N -1.275 117.800 119.070 0.009 0.000 2.394 50 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 50 H C 1.559 176.839 175.328 -0.081 0.000 1.113 50 H CA 1.750 57.782 56.048 -0.027 0.000 1.277 50 H CB 0.145 29.897 29.762 -0.017 0.000 1.370 50 H HN 0.232 nan 8.280 nan 0.000 0.506 51 T N 0.082 114.522 114.554 -0.189 0.000 2.851 51 T HA -0.100 4.250 4.350 -0.000 0.000 0.262 51 T C 2.048 176.545 174.700 -0.337 0.000 1.043 51 T CA 1.110 63.030 62.100 -0.300 0.000 1.140 51 T CB -0.179 68.545 68.868 -0.240 0.000 0.872 51 T HN 0.216 nan 8.240 nan 0.000 0.446 52 R N 2.330 122.575 120.500 -0.424 0.000 2.091 52 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 52 R C 2.228 178.433 176.300 -0.158 0.000 1.136 52 R CA 1.730 57.622 56.100 -0.347 0.000 0.959 52 R CB -0.325 29.709 30.300 -0.443 0.000 0.856 52 R HN 0.580 nan 8.270 nan 0.000 0.437 53 K N -0.781 119.549 120.400 -0.116 0.000 2.103 53 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 53 K C 1.786 178.343 176.600 -0.071 0.000 1.052 53 K CA 1.102 57.358 56.287 -0.051 0.000 0.945 53 K CB -0.360 32.137 32.500 -0.006 0.000 0.722 53 K HN 0.051 nan 8.250 nan 0.000 0.443 54 L N 1.797 122.937 121.223 -0.139 0.000 2.046 54 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 54 L C 1.231 178.021 176.870 -0.133 0.000 1.077 54 L CA 1.313 56.057 54.840 -0.159 0.000 0.747 54 L CB -0.656 41.231 42.059 -0.286 0.000 0.896 54 L HN 0.211 nan 8.230 nan 0.000 0.432 55 L N -0.494 120.633 121.223 -0.160 0.000 2.436 55 L HA 0.122 4.462 4.340 -0.000 0.000 0.265 55 L C 0.535 177.422 176.870 0.028 0.000 1.168 55 L CA -0.240 54.518 54.840 -0.138 0.000 0.815 55 L CB 0.415 42.334 42.059 -0.233 0.000 1.109 55 L HN 0.172 nan 8.230 nan 0.000 0.462 56 Q N 0.364 120.279 119.800 0.190 0.000 2.260 56 Q HA 0.145 4.485 4.340 -0.000 0.000 0.238 56 Q C 1.071 177.211 176.000 0.234 0.000 0.948 56 Q CA -0.493 55.437 55.803 0.213 0.000 0.895 56 Q CB 1.361 30.245 28.738 0.243 0.000 1.218 56 Q HN 0.638 nan 8.270 nan 0.000 0.470 57 S N 1.338 117.108 115.700 0.118 0.000 2.423 57 S HA -0.251 4.219 4.470 -0.000 0.000 0.238 57 S C 1.477 176.106 174.600 0.048 0.000 1.028 57 S CA 1.886 60.133 58.200 0.077 0.000 1.000 57 S CB -0.244 62.976 63.200 0.033 0.000 0.797 57 S HN 0.615 nan 8.310 nan 0.000 0.487 58 K N 0.416 120.809 120.400 -0.012 0.000 2.362 58 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 58 K C -0.244 176.266 176.600 -0.151 0.000 1.046 58 K CA 0.657 56.790 56.287 -0.256 0.000 0.952 58 K CB -0.280 31.862 32.500 -0.597 0.000 0.753 58 K HN 0.277 nan 8.250 nan 0.000 0.466 59 F N 1.948 121.956 119.950 0.096 0.000 2.408 59 F HA 0.235 4.762 4.527 -0.000 0.000 0.344 59 F C 0.299 176.117 175.800 0.031 0.000 1.112 59 F CA -0.786 57.291 58.000 0.129 0.000 1.096 59 F CB 1.774 40.845 39.000 0.119 0.000 1.129 59 F HN -0.146 nan 8.300 nan 0.000 0.486 60 S N 1.179 116.971 115.700 0.155 0.000 2.585 60 S HA 0.657 5.127 4.470 -0.000 0.000 0.277 60 S C -0.070 174.483 174.600 -0.079 0.000 1.241 60 S CA -0.736 57.505 58.200 0.068 0.000 1.041 60 S CB 1.308 64.538 63.200 0.051 0.000 0.987 60 S HN 0.697 nan 8.310 nan 0.000 0.512 61 T N -0.786 113.754 114.554 -0.023 0.000 2.901 61 T HA 0.930 5.280 4.350 -0.000 0.000 0.293 61 T C -0.130 174.602 174.700 0.053 0.000 1.084 61 T CA -0.822 61.206 62.100 -0.118 0.000 1.008 61 T CB 1.902 70.695 68.868 -0.123 0.000 1.170 61 T HN 0.859 nan 8.240 nan 0.000 0.509 62 G N 0.186 108.998 108.800 0.020 0.000 2.506 62 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 62 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 62 G C -1.212 173.938 174.900 0.418 0.000 1.425 62 G CA -0.830 44.399 45.100 0.215 0.000 0.788 62 G HN 1.183 nan 8.290 nan 0.000 0.490 63 I N -2.024 118.774 120.570 0.380 0.000 2.783 63 I HA 0.503 4.673 4.170 -0.000 0.000 0.312 63 I C 0.787 177.086 176.117 0.303 0.000 0.988 63 I CA -1.000 60.481 61.300 0.302 0.000 1.182 63 I CB 1.780 39.846 38.000 0.110 0.000 1.368 63 I HN 0.538 nan 8.210 nan 0.000 0.511 64 Q N 1.549 121.438 119.800 0.148 0.000 2.451 64 Q HA 0.197 4.537 4.340 -0.000 0.000 0.206 64 Q C -0.029 175.956 176.000 -0.025 0.000 0.947 64 Q CA 0.387 56.190 55.803 -0.001 0.000 0.937 64 Q CB 0.093 28.815 28.738 -0.027 0.000 1.025 64 Q HN 0.695 nan 8.270 nan 0.000 0.511 65 N N -0.630 118.073 118.700 0.006 0.000 3.127 65 N HA 0.285 5.025 4.740 -0.000 0.000 0.239 65 N C -1.940 173.565 175.510 -0.009 0.000 1.407 65 N CA -0.347 52.694 53.050 -0.015 0.000 0.891 65 N CB 2.322 40.785 38.487 -0.039 0.000 1.447 65 N HN -0.094 nan 8.380 nan 0.000 0.507 66 V N -0.809 119.091 119.914 -0.023 0.000 2.888 66 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 66 V C 0.305 176.375 176.094 -0.042 0.000 1.114 66 V CA -0.847 61.436 62.300 -0.028 0.000 0.940 66 V CB 1.084 32.890 31.823 -0.027 0.000 1.021 66 V HN 0.693 nan 8.190 nan 0.000 0.426 67 S N 2.284 117.965 115.700 -0.032 0.000 2.558 67 S HA 0.086 4.556 4.470 -0.000 0.000 0.291 67 S C 1.159 175.704 174.600 -0.092 0.000 1.306 67 S CA 0.551 58.737 58.200 -0.022 0.000 1.056 67 S CB 0.481 63.683 63.200 0.004 0.000 0.836 67 S HN 1.182 nan 8.310 nan 0.000 0.504 68 K N 3.166 123.457 120.400 -0.182 0.000 2.525 68 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 68 K C -0.437 175.799 176.600 -0.607 0.000 1.029 68 K CA 0.435 56.480 56.287 -0.404 0.000 1.029 68 K CB -0.087 32.102 32.500 -0.518 0.000 0.814 68 K HN 0.497 nan 8.250 nan 0.000 0.503 69 F N 0.079 119.857 119.950 -0.287 0.000 2.661 69 F HA 0.552 5.079 4.527 -0.000 0.000 0.347 69 F C 1.240 176.862 175.800 -0.297 0.000 1.086 69 F CA -0.923 56.839 58.000 -0.396 0.000 1.016 69 F CB 0.689 39.110 39.000 -0.965 0.000 1.368 69 F HN -0.083 nan 8.300 nan 0.000 0.505 70 G N -0.645 108.149 108.800 -0.009 0.000 2.695 70 G HA2 0.262 4.222 3.960 -0.000 0.000 0.213 70 G HA3 0.262 4.222 3.960 -0.000 0.000 0.213 70 G C -0.870 174.040 174.900 0.017 0.000 1.406 70 G CA -0.987 44.114 45.100 0.001 0.000 1.049 70 G HN 0.621 nan 8.290 nan 0.000 0.573 71 N N -0.479 118.254 118.700 0.055 0.000 2.479 71 N HA 0.448 5.188 4.740 -0.000 0.000 0.257 71 N C 0.468 176.076 175.510 0.163 0.000 1.232 71 N CA 1.014 54.117 53.050 0.087 0.000 0.920 71 N CB 0.756 39.277 38.487 0.056 0.000 1.105 71 N HN 0.910 nan 8.380 nan 0.000 0.444 72 G N -0.340 108.569 108.800 0.181 0.000 2.291 72 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.249 72 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.249 72 G C -1.325 173.613 174.900 0.063 0.000 1.340 72 G CA -0.796 44.398 45.100 0.156 0.000 1.017 72 G HN 0.393 nan 8.290 nan 0.000 0.470 73 S N 1.014 116.564 115.700 -0.250 0.000 3.483 73 S HA 0.538 5.008 4.470 -0.000 0.000 0.274 73 S C -1.180 172.893 174.600 -0.880 0.000 1.289 73 S CA 0.034 57.964 58.200 -0.451 0.000 0.938 73 S CB -0.543 62.407 63.200 -0.417 0.000 1.453 73 S HN 0.439 nan 8.310 nan 0.000 0.494 74 Y N 0.061 120.272 120.300 -0.147 0.000 2.569 74 Y HA 0.184 4.734 4.550 -0.000 0.000 0.310 74 Y C 0.676 176.520 175.900 -0.093 0.000 1.021 74 Y CA -1.028 56.968 58.100 -0.172 0.000 1.152 74 Y CB -0.350 37.972 38.460 -0.230 0.000 1.140 74 Y HN 0.223 nan 8.280 nan 0.000 0.621 75 T N 1.410 115.959 114.554 -0.007 0.000 2.777 75 T HA 0.188 4.538 4.350 -0.000 0.000 0.273 75 T C 1.279 175.987 174.700 0.014 0.000 1.016 75 T CA 2.243 64.340 62.100 -0.004 0.000 1.156 75 T CB 0.049 68.899 68.868 -0.030 0.000 1.019 75 T HN 1.079 nan 8.240 nan 0.000 0.503 76 G N 2.546 111.350 108.800 0.007 0.000 2.175 76 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 76 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 76 G C -0.125 174.775 174.900 -0.001 0.000 0.982 76 G CA -0.223 44.872 45.100 -0.008 0.000 0.641 76 G HN 0.648 nan 8.290 nan 0.000 0.527 77 E N -0.427 119.792 120.200 0.032 0.000 2.221 77 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 77 E C -0.340 176.272 176.600 0.021 0.000 0.933 77 E CA -0.738 55.682 56.400 0.034 0.000 0.809 77 E CB 2.398 32.147 29.700 0.081 0.000 1.190 77 E HN 0.211 nan 8.360 nan 0.000 0.406 78 V N 1.887 121.803 119.914 0.004 0.000 2.409 78 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 78 V C 0.305 176.393 176.094 -0.009 0.000 1.020 78 V CA -0.683 61.613 62.300 -0.006 0.000 0.848 78 V CB 1.379 33.190 31.823 -0.019 0.000 0.990 78 V HN 0.721 nan 8.190 nan 0.000 0.430 79 S N 4.180 119.876 115.700 -0.006 0.000 2.646 79 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 79 S C 1.311 175.898 174.600 -0.022 0.000 1.222 79 S CA 0.077 58.269 58.200 -0.013 0.000 1.014 79 S CB 1.869 65.068 63.200 -0.001 0.000 0.991 79 S HN 1.012 nan 8.310 nan 0.000 0.533 80 A N 1.592 124.396 122.820 -0.026 0.000 1.908 80 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 80 A C 1.980 179.548 177.584 -0.026 0.000 1.181 80 A CA 1.902 53.922 52.037 -0.029 0.000 0.627 80 A CB -1.292 17.689 19.000 -0.032 0.000 0.818 80 A HN 0.931 nan 8.150 nan 0.000 0.445 81 E N -0.001 120.189 120.200 -0.018 0.000 2.049 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 81 E C 1.794 178.384 176.600 -0.016 0.000 1.007 81 E CA 1.526 57.919 56.400 -0.013 0.000 0.809 81 E CB -0.372 29.327 29.700 -0.002 0.000 0.749 81 E HN 0.684 nan 8.360 nan 0.000 0.450 82 I N 0.402 120.963 120.570 -0.015 0.000 2.361 82 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 82 I C 2.224 178.317 176.117 -0.040 0.000 1.133 82 I CA 0.947 62.235 61.300 -0.020 0.000 1.413 82 I CB -0.244 37.748 38.000 -0.014 0.000 1.073 82 I HN 0.134 nan 8.210 nan 0.000 0.424 83 A N 0.612 123.402 122.820 -0.050 0.000 1.898 83 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 83 A C 2.396 179.938 177.584 -0.069 0.000 1.181 83 A CA 1.698 53.688 52.037 -0.079 0.000 0.620 83 A CB -0.468 18.491 19.000 -0.070 0.000 0.819 83 A HN 0.334 nan 8.150 nan 0.000 0.442 84 K N -0.078 120.295 120.400 -0.045 0.000 2.032 84 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 84 K C 1.684 178.269 176.600 -0.025 0.000 1.048 84 K CA 2.036 58.302 56.287 -0.034 0.000 0.927 84 K CB -0.350 32.134 32.500 -0.026 0.000 0.712 84 K HN 0.444 nan 8.250 nan 0.000 0.441 85 D N -0.215 120.173 120.400 -0.021 0.000 2.311 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 85 D C 1.143 177.437 176.300 -0.010 0.000 0.972 85 D CA 0.713 54.706 54.000 -0.011 0.000 0.887 85 D CB 0.188 40.983 40.800 -0.008 0.000 0.915 85 D HN 0.190 nan 8.370 nan 0.000 0.497 86 L N -0.164 121.043 121.223 -0.027 0.000 2.667 86 L HA 0.283 4.623 4.340 -0.000 0.000 0.232 86 L C 0.231 177.093 176.870 -0.014 0.000 1.138 86 L CA 0.070 54.894 54.840 -0.027 0.000 0.921 86 L CB -0.605 41.408 42.059 -0.077 0.000 1.180 86 L HN -0.052 nan 8.230 nan 0.000 0.487 87 N N -0.014 118.680 118.700 -0.011 0.000 2.721 87 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 87 N C -0.229 175.292 175.510 0.019 0.000 1.072 87 N CA 0.457 53.514 53.050 0.011 0.000 0.710 87 N CB -1.115 37.397 38.487 0.041 0.000 0.993 87 N HN 0.279 nan 8.380 nan 0.000 0.547 88 I N 0.307 120.843 120.570 -0.056 0.000 2.471 88 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 88 I C 1.697 177.819 176.117 0.008 0.000 1.079 88 I CA 0.190 61.439 61.300 -0.086 0.000 1.398 88 I CB 1.128 38.960 38.000 -0.280 0.000 1.403 88 I HN 0.287 nan 8.210 nan 0.000 0.530 89 E N 4.858 125.121 120.200 0.105 0.000 2.086 89 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 89 E C -0.374 176.184 176.600 -0.070 0.000 0.975 89 E CA 0.976 57.403 56.400 0.047 0.000 0.813 89 E CB 0.387 30.195 29.700 0.179 0.000 0.768 89 E HN 0.516 nan 8.360 nan 0.000 0.457 90 Y N -1.094 119.260 120.300 0.091 0.000 2.686 90 Y HA 0.472 5.022 4.550 -0.000 0.000 0.330 90 Y C -0.280 175.770 175.900 0.251 0.000 1.082 90 Y CA -1.145 57.069 58.100 0.189 0.000 1.158 90 Y CB 1.809 40.436 38.460 0.278 0.000 1.333 90 Y HN -0.166 nan 8.280 nan 0.000 0.519 91 V N -1.063 119.146 119.914 0.491 0.000 3.077 91 V HA 0.590 4.710 4.120 -0.000 0.000 0.299 91 V C -1.331 174.897 176.094 0.224 0.000 1.276 91 V CA -1.187 61.303 62.300 0.317 0.000 0.993 91 V CB 1.706 33.609 31.823 0.132 0.000 1.076 91 V HN 0.653 nan 8.190 nan 0.000 0.434 92 I N 3.493 124.096 120.570 0.056 0.000 2.392 92 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 92 I C -0.643 175.456 176.117 -0.031 0.000 0.985 92 I CA -0.630 60.631 61.300 -0.064 0.000 1.221 92 I CB 1.803 39.661 38.000 -0.237 0.000 1.366 92 I HN 0.555 nan 8.210 nan 0.000 0.467 93 I N 3.858 124.406 120.570 -0.036 0.000 2.582 93 I HA 0.403 4.572 4.170 -0.000 0.000 0.292 93 I C 0.629 176.723 176.117 -0.038 0.000 1.066 93 I CA -0.629 60.640 61.300 -0.051 0.000 1.053 93 I CB 2.020 39.955 38.000 -0.108 0.000 1.241 93 I HN 0.809 nan 8.210 nan 0.000 0.421 94 G N 3.213 112.009 108.800 -0.007 0.000 2.273 94 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 94 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 94 G C 0.169 175.110 174.900 0.069 0.000 1.047 94 G CA 0.013 45.131 45.100 0.031 0.000 0.869 94 G HN 0.842 nan 8.290 nan 0.000 0.502 95 H N 0.092 119.141 119.070 -0.035 0.000 2.764 95 H HA 0.227 4.783 4.556 -0.000 0.000 0.341 95 H C 1.782 177.059 175.328 -0.086 0.000 1.072 95 H CA 0.118 56.128 56.048 -0.063 0.000 1.444 95 H CB 0.129 29.807 29.762 -0.140 0.000 1.458 95 H HN 0.464 nan 8.280 nan 0.000 0.572 96 F N 3.426 123.283 119.950 -0.156 0.000 2.287 96 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 96 F C 1.739 177.542 175.800 0.006 0.000 1.069 96 F CA 1.324 59.278 58.000 -0.076 0.000 1.372 96 F CB -0.286 38.600 39.000 -0.190 0.000 1.056 96 F HN 0.532 nan 8.300 nan 0.000 0.523 97 E N 0.465 120.270 120.200 -0.657 0.000 2.107 97 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 97 E C 2.141 178.602 176.600 -0.232 0.000 0.982 97 E CA 0.922 56.953 56.400 -0.615 0.000 0.809 97 E CB -0.093 29.286 29.700 -0.535 0.000 0.756 97 E HN 0.465 nan 8.360 nan 0.000 0.459 98 R N 0.064 120.553 120.500 -0.018 0.000 2.307 98 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 98 R C 1.978 178.346 176.300 0.114 0.000 1.000 98 R CA 0.321 56.521 56.100 0.168 0.000 1.023 98 R CB 0.152 30.554 30.300 0.169 0.000 0.908 98 R HN 0.053 nan 8.270 nan 0.000 0.473 99 R N 0.353 120.875 120.500 0.036 0.000 2.090 99 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 99 R C 2.120 178.434 176.300 0.022 0.000 1.100 99 R CA 0.725 56.865 56.100 0.066 0.000 0.991 99 R CB 0.005 30.358 30.300 0.089 0.000 0.893 99 R HN 0.022 nan 8.270 nan 0.000 0.443 100 K N 0.552 120.888 120.400 -0.107 0.000 1.967 100 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 100 K C 1.770 178.193 176.600 -0.294 0.000 1.044 100 K CA 1.598 57.755 56.287 -0.216 0.000 0.942 100 K CB -0.176 32.060 32.500 -0.440 0.000 0.726 100 K HN 0.167 nan 8.250 nan 0.000 0.440 101 Y N -1.233 118.822 120.300 -0.408 0.000 2.457 101 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 101 Y C 1.178 176.403 175.900 -1.125 0.000 1.125 101 Y CA 0.225 57.843 58.100 -0.803 0.000 1.254 101 Y CB 0.254 38.030 38.460 -1.141 0.000 1.012 101 Y HN 0.049 nan 8.280 nan 0.000 0.555 102 F N -1.918 117.937 119.950 -0.158 0.000 2.724 102 F HA 0.244 4.771 4.527 -0.000 0.000 0.310 102 F C 0.089 175.794 175.800 -0.159 0.000 1.107 102 F CA -0.416 57.450 58.000 -0.222 0.000 1.218 102 F CB -0.377 38.583 39.000 -0.066 0.000 1.042 102 F HN 0.101 nan 8.300 nan 0.000 0.540 103 H N -0.557 118.596 119.070 0.139 0.000 2.822 103 H HA -0.211 4.345 4.556 -0.000 0.000 0.295 103 H C 0.325 175.710 175.328 0.095 0.000 1.151 103 H CA 0.207 56.315 56.048 0.099 0.000 1.151 103 H CB -1.655 28.166 29.762 0.098 0.000 1.343 103 H HN 0.468 nan 8.280 nan 0.000 0.382 104 E N 1.632 121.942 120.200 0.184 0.000 2.415 104 E HA 0.140 4.490 4.350 -0.000 0.000 0.262 104 E C 0.855 177.518 176.600 0.104 0.000 1.038 104 E CA 0.759 57.233 56.400 0.122 0.000 0.921 104 E CB 0.746 30.501 29.700 0.091 0.000 0.950 104 E HN 0.407 nan 8.360 nan 0.000 0.438 105 T N -0.996 113.602 114.554 0.074 0.000 2.940 105 T HA 0.183 4.533 4.350 -0.000 0.000 0.288 105 T C 0.578 175.312 174.700 0.056 0.000 1.045 105 T CA -0.968 61.172 62.100 0.067 0.000 1.018 105 T CB 1.234 70.136 68.868 0.055 0.000 1.151 105 T HN 0.231 nan 8.240 nan 0.000 0.529 106 D N 0.140 120.580 120.400 0.067 0.000 2.182 106 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 106 D C 1.794 178.127 176.300 0.056 0.000 0.986 106 D CA 0.976 55.024 54.000 0.079 0.000 0.847 106 D CB 0.075 40.926 40.800 0.085 0.000 0.942 106 D HN 0.530 nan 8.370 nan 0.000 0.467 107 E N 1.161 121.382 120.200 0.035 0.000 2.023 107 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 107 E C 1.626 178.218 176.600 -0.013 0.000 1.003 107 E CA 1.007 57.415 56.400 0.013 0.000 0.809 107 E CB -0.230 29.474 29.700 0.008 0.000 0.755 107 E HN 0.266 nan 8.360 nan 0.000 0.449 108 D N -0.103 120.285 120.400 -0.021 0.000 2.123 108 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 108 D C 2.143 178.407 176.300 -0.059 0.000 0.992 108 D CA 0.944 54.908 54.000 -0.060 0.000 0.833 108 D CB -0.384 40.393 40.800 -0.039 0.000 0.954 108 D HN 0.045 nan 8.370 nan 0.000 0.455 109 V N 0.962 120.859 119.914 -0.028 0.000 2.380 109 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 109 V C 2.537 178.594 176.094 -0.062 0.000 1.063 109 V CA 1.693 63.958 62.300 -0.058 0.000 1.055 109 V CB -0.483 31.312 31.823 -0.047 0.000 0.657 109 V HN 0.155 nan 8.190 nan 0.000 0.455 110 R N -0.228 120.273 120.500 0.001 0.000 2.070 110 R HA -0.158 4.181 4.340 -0.000 0.000 0.233 110 R C 2.458 178.745 176.300 -0.022 0.000 1.137 110 R CA 1.632 57.752 56.100 0.034 0.000 0.945 110 R CB -0.188 30.141 30.300 0.047 0.000 0.845 110 R HN 0.522 nan 8.270 nan 0.000 0.430 111 E N 1.114 121.279 120.200 -0.060 0.000 2.021 111 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 111 E C 1.908 178.446 176.600 -0.103 0.000 1.015 111 E CA 1.671 58.011 56.400 -0.100 0.000 0.824 111 E CB -0.264 29.334 29.700 -0.171 0.000 0.762 111 E HN 0.415 nan 8.360 nan 0.000 0.454 112 K N 0.475 120.807 120.400 -0.113 0.000 2.089 112 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 112 K C 2.319 178.871 176.600 -0.079 0.000 1.048 112 K CA 1.166 57.393 56.287 -0.100 0.000 0.926 112 K CB -0.375 32.069 32.500 -0.094 0.000 0.714 112 K HN 0.020 nan 8.250 nan 0.000 0.448 113 L N 1.718 122.894 121.223 -0.080 0.000 2.027 113 L HA -0.192 4.147 4.340 -0.000 0.000 0.206 113 L C 2.601 179.445 176.870 -0.043 0.000 1.074 113 L CA 1.686 56.486 54.840 -0.066 0.000 0.745 113 L CB -0.497 41.522 42.059 -0.067 0.000 0.898 113 L HN 0.180 nan 8.230 nan 0.000 0.433 114 Q N -1.048 118.731 119.800 -0.034 0.000 2.084 114 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 114 Q C 2.112 178.090 176.000 -0.036 0.000 0.978 114 Q CA 1.837 57.623 55.803 -0.028 0.000 0.844 114 Q CB -0.186 28.537 28.738 -0.024 0.000 0.898 114 Q HN 0.657 nan 8.270 nan 0.000 0.426 115 A N -0.433 122.358 122.820 -0.047 0.000 1.898 115 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 115 A C 2.223 179.782 177.584 -0.042 0.000 1.181 115 A CA 1.560 53.569 52.037 -0.046 0.000 0.620 115 A CB -0.552 18.412 19.000 -0.061 0.000 0.819 115 A HN 0.380 nan 8.150 nan 0.000 0.442 116 S N -0.013 115.659 115.700 -0.046 0.000 2.348 116 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 116 S C 1.841 176.415 174.600 -0.045 0.000 1.033 116 S CA 1.499 59.673 58.200 -0.042 0.000 1.010 116 S CB -0.465 62.710 63.200 -0.042 0.000 0.891 116 S HN 0.507 nan 8.310 nan 0.000 0.442 117 L N 1.295 122.491 121.223 -0.046 0.000 2.083 117 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 117 L C 2.526 179.372 176.870 -0.040 0.000 1.083 117 L CA 1.132 55.943 54.840 -0.048 0.000 0.752 117 L CB -0.402 41.628 42.059 -0.048 0.000 0.899 117 L HN 0.286 nan 8.230 nan 0.000 0.433 118 K N 0.167 120.547 120.400 -0.033 0.000 2.280 118 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 118 K C 1.116 177.701 176.600 -0.025 0.000 1.047 118 K CA 1.065 57.337 56.287 -0.026 0.000 0.942 118 K CB 0.110 32.597 32.500 -0.022 0.000 0.739 118 K HN 0.413 nan 8.250 nan 0.000 0.457 119 N N 0.539 119.221 118.700 -0.030 0.000 2.187 119 N HA 0.054 4.793 4.740 -0.000 0.000 0.212 119 N C -0.819 174.670 175.510 -0.035 0.000 1.152 119 N CA 0.104 53.137 53.050 -0.029 0.000 0.872 119 N CB 0.527 38.997 38.487 -0.028 0.000 1.025 119 N HN 0.244 nan 8.380 nan 0.000 0.514 120 N N 0.409 119.083 118.700 -0.043 0.000 2.818 120 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 120 N C -0.823 174.643 175.510 -0.074 0.000 1.108 120 N CA 0.107 53.125 53.050 -0.053 0.000 0.745 120 N CB -1.182 37.279 38.487 -0.042 0.000 1.104 120 N HN 0.204 nan 8.380 nan 0.000 0.557 121 L N 0.907 122.086 121.223 -0.073 0.000 2.399 121 L HA 0.356 4.696 4.340 -0.000 0.000 0.266 121 L C 0.657 177.453 176.870 -0.123 0.000 1.114 121 L CA -0.214 54.573 54.840 -0.089 0.000 0.804 121 L CB 0.915 42.944 42.059 -0.050 0.000 1.146 121 L HN 0.003 nan 8.230 nan 0.000 0.451 122 K N 1.577 121.854 120.400 -0.206 0.000 2.159 122 K HA 0.666 4.986 4.320 -0.000 0.000 0.266 122 K C -0.694 175.883 176.600 -0.039 0.000 0.975 122 K CA -0.527 55.617 56.287 -0.237 0.000 0.865 122 K CB 1.916 34.043 32.500 -0.621 0.000 1.087 122 K HN 0.634 nan 8.250 nan 0.000 0.446 123 A N 2.023 124.849 122.820 0.011 0.000 2.325 123 A HA 0.556 4.876 4.320 -0.000 0.000 0.333 123 A C -0.717 176.935 177.584 0.114 0.000 1.155 123 A CA -0.689 51.390 52.037 0.071 0.000 0.814 123 A CB 1.191 20.182 19.000 -0.015 0.000 1.206 123 A HN 0.447 nan 8.150 nan 0.000 0.482 124 V N 3.310 123.309 119.914 0.141 0.000 2.276 124 V HA 0.209 4.329 4.120 -0.000 0.000 0.268 124 V C -0.364 175.755 176.094 0.041 0.000 1.032 124 V CA -0.346 62.031 62.300 0.128 0.000 0.810 124 V CB 0.874 32.845 31.823 0.246 0.000 1.060 124 V HN 0.647 nan 8.190 nan 0.000 0.446 125 V N 3.238 123.155 119.914 0.004 0.000 2.530 125 V HA 0.297 4.417 4.120 -0.000 0.000 0.282 125 V C 0.379 176.528 176.094 0.091 0.000 1.048 125 V CA -0.202 62.052 62.300 -0.077 0.000 0.997 125 V CB 1.168 32.742 31.823 -0.415 0.000 0.987 125 V HN 0.833 nan 8.190 nan 0.000 0.477 126 C N 5.680 125.021 119.300 0.068 0.000 2.454 126 C HA 0.980 5.440 4.460 -0.000 0.000 0.336 126 C C -0.273 174.865 174.990 0.247 0.000 1.189 126 C CA -0.749 58.305 59.018 0.061 0.000 1.877 126 C CB 0.514 28.212 27.740 -0.069 0.000 2.348 126 C HN 0.929 nan 8.230 nan 0.000 0.508 127 F N -0.616 119.358 119.950 0.040 0.000 2.842 127 F HA 0.837 5.363 4.527 -0.000 0.000 0.319 127 F C -0.338 175.525 175.800 0.104 0.000 1.159 127 F CA -0.202 57.854 58.000 0.093 0.000 0.902 127 F CB 0.974 40.079 39.000 0.174 0.000 1.311 127 F HN 1.054 nan 8.300 nan 0.000 0.453 128 G N 0.503 109.439 108.800 0.227 0.000 2.358 128 G HA2 0.433 4.392 3.960 -0.000 0.000 0.301 128 G HA3 0.433 4.392 3.960 -0.000 0.000 0.301 128 G C -2.283 172.732 174.900 0.192 0.000 1.539 128 G CA -0.628 44.572 45.100 0.167 0.000 0.893 128 G HN 1.043 nan 8.290 nan 0.000 0.636 129 E N 0.193 120.556 120.200 0.272 0.000 2.318 129 E HA 0.641 4.991 4.350 -0.000 0.000 0.265 129 E C 0.533 177.235 176.600 0.171 0.000 1.069 129 E CA 0.079 56.603 56.400 0.208 0.000 0.893 129 E CB 1.572 31.396 29.700 0.206 0.000 1.076 129 E HN 0.774 nan 8.360 nan 0.000 0.414 130 S N 1.927 117.699 115.700 0.119 0.000 2.694 130 S HA 0.140 4.610 4.470 -0.000 0.000 0.278 130 S C 1.164 175.850 174.600 0.144 0.000 1.152 130 S CA -0.594 57.660 58.200 0.091 0.000 1.010 130 S CB 0.735 63.967 63.200 0.053 0.000 1.104 130 S HN 0.579 nan 8.310 nan 0.000 0.547 131 L N 0.908 122.204 121.223 0.122 0.000 2.027 131 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 131 L C 2.650 179.572 176.870 0.087 0.000 1.074 131 L CA 2.333 57.261 54.840 0.146 0.000 0.745 131 L CB -1.137 40.986 42.059 0.106 0.000 0.898 131 L HN 1.011 nan 8.230 nan 0.000 0.433 132 E N -1.013 119.222 120.200 0.059 0.000 2.085 132 E HA -0.293 4.056 4.350 -0.000 0.000 0.194 132 E C 2.061 178.679 176.600 0.031 0.000 0.994 132 E CA 1.571 57.994 56.400 0.038 0.000 0.801 132 E CB -0.175 29.545 29.700 0.032 0.000 0.743 132 E HN 0.699 nan 8.360 nan 0.000 0.453 133 Q N 0.030 119.854 119.800 0.040 0.000 2.084 133 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 133 Q C 2.386 178.388 176.000 0.003 0.000 0.978 133 Q CA 1.486 57.308 55.803 0.031 0.000 0.844 133 Q CB -0.193 28.576 28.738 0.053 0.000 0.898 133 Q HN 0.191 nan 8.270 nan 0.000 0.426 134 R N 0.988 121.485 120.500 -0.005 0.000 2.075 134 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 134 R C 1.921 178.172 176.300 -0.082 0.000 1.126 134 R CA 1.224 57.264 56.100 -0.100 0.000 0.963 134 R CB 0.080 30.241 30.300 -0.231 0.000 0.858 134 R HN 0.292 nan 8.270 nan 0.000 0.435 135 E N 0.006 120.187 120.200 -0.031 0.000 2.130 135 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 135 E C 1.519 178.104 176.600 -0.025 0.000 0.998 135 E CA 0.988 57.376 56.400 -0.022 0.000 0.806 135 E CB 0.073 29.777 29.700 0.006 0.000 0.738 135 E HN 0.321 nan 8.360 nan 0.000 0.459 136 Q N 0.369 120.157 119.800 -0.019 0.000 2.365 136 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 136 Q C -0.330 175.654 176.000 -0.027 0.000 0.929 136 Q CA -0.045 55.748 55.803 -0.016 0.000 0.948 136 Q CB -0.036 28.699 28.738 -0.005 0.000 1.043 136 Q HN 0.237 nan 8.270 nan 0.000 0.505 137 N N 1.272 119.944 118.700 -0.046 0.000 2.688 137 N HA -0.196 4.543 4.740 -0.000 0.000 0.258 137 N C -0.133 175.354 175.510 -0.039 0.000 1.016 137 N CA 0.649 53.665 53.050 -0.056 0.000 0.747 137 N CB -0.626 37.831 38.487 -0.050 0.000 0.895 137 N HN 0.363 nan 8.380 nan 0.000 0.543 138 K N -0.749 119.633 120.400 -0.031 0.000 2.501 138 K HA 0.126 4.445 4.320 -0.000 0.000 0.204 138 K C 1.204 177.800 176.600 -0.006 0.000 1.067 138 K CA -0.098 56.181 56.287 -0.014 0.000 1.060 138 K CB 0.565 33.064 32.500 -0.001 0.000 0.873 138 K HN 0.113 nan 8.250 nan 0.000 0.540 139 T N 2.162 116.701 114.554 -0.026 0.000 2.565 139 T HA -0.203 4.147 4.350 -0.000 0.000 0.265 139 T C 1.731 176.435 174.700 0.007 0.000 1.082 139 T CA 1.545 63.639 62.100 -0.011 0.000 1.173 139 T CB -0.161 68.666 68.868 -0.069 0.000 0.864 139 T HN 0.223 nan 8.240 nan 0.000 0.425 140 I N 0.745 121.305 120.570 -0.017 0.000 2.423 140 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 140 I C 2.586 178.702 176.117 -0.002 0.000 1.151 140 I CA 1.331 62.623 61.300 -0.013 0.000 1.421 140 I CB -0.500 37.485 38.000 -0.026 0.000 1.079 140 I HN 0.404 nan 8.210 nan 0.000 0.431 141 E N 0.509 120.710 120.200 0.001 0.000 2.047 141 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 141 E C 2.347 178.959 176.600 0.019 0.000 0.987 141 E CA 1.346 57.748 56.400 0.004 0.000 0.799 141 E CB -0.002 29.700 29.700 0.003 0.000 0.752 141 E HN 0.291 nan 8.360 nan 0.000 0.449 142 V N 2.056 121.994 119.914 0.041 0.000 2.223 142 V HA -0.280 3.839 4.120 -0.000 0.000 0.244 142 V C 2.362 178.510 176.094 0.091 0.000 1.045 142 V CA 1.343 63.686 62.300 0.071 0.000 1.000 142 V CB -0.511 31.372 31.823 0.100 0.000 0.635 142 V HN 0.302 nan 8.190 nan 0.000 0.445 143 I N 0.801 121.444 120.570 0.121 0.000 2.229 143 I HA -0.293 3.877 4.170 -0.000 0.000 0.250 143 I C 2.438 178.566 176.117 0.018 0.000 1.096 143 I CA 2.384 63.776 61.300 0.154 0.000 1.358 143 I CB -1.500 36.584 38.000 0.140 0.000 1.047 143 I HN 0.433 nan 8.210 nan 0.000 0.422 144 T N -0.132 114.415 114.554 -0.011 0.000 2.896 144 T HA -0.142 4.207 4.350 -0.000 0.000 0.263 144 T C 1.957 176.611 174.700 -0.077 0.000 1.050 144 T CA 0.871 62.933 62.100 -0.063 0.000 1.140 144 T CB -0.030 68.809 68.868 -0.047 0.000 0.877 144 T HN 0.311 nan 8.240 nan 0.000 0.457 145 K N 1.012 121.394 120.400 -0.031 0.000 2.097 145 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 145 K C 2.284 178.867 176.600 -0.029 0.000 1.049 145 K CA 1.299 57.572 56.287 -0.023 0.000 0.933 145 K CB 0.008 32.515 32.500 0.011 0.000 0.717 145 K HN 0.434 nan 8.250 nan 0.000 0.442 146 Q N -0.227 119.563 119.800 -0.016 0.000 2.089 146 Q HA -0.052 4.288 4.340 -0.000 0.000 0.195 146 Q C 2.156 178.079 176.000 -0.129 0.000 0.963 146 Q CA 1.017 56.828 55.803 0.014 0.000 0.834 146 Q CB 0.077 28.887 28.738 0.119 0.000 0.906 146 Q HN 0.071 nan 8.270 nan 0.000 0.452 147 V N 1.870 121.550 119.914 -0.391 0.000 2.392 147 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 147 V C 2.034 177.650 176.094 -0.797 0.000 1.059 147 V CA 1.781 63.640 62.300 -0.735 0.000 1.051 147 V CB -0.401 31.058 31.823 -0.607 0.000 0.658 147 V HN 0.292 nan 8.190 nan 0.000 0.455 148 K N -0.118 120.030 120.400 -0.420 0.000 2.217 148 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 148 K C 2.223 178.665 176.600 -0.264 0.000 1.051 148 K CA 1.050 57.148 56.287 -0.315 0.000 0.952 148 K CB -0.282 32.114 32.500 -0.173 0.000 0.736 148 K HN 0.472 nan 8.250 nan 0.000 0.453 149 A N 1.018 123.731 122.820 -0.178 0.000 2.076 149 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 149 A C 1.649 179.264 177.584 0.051 0.000 1.160 149 A CA 1.544 53.572 52.037 -0.015 0.000 0.653 149 A CB -0.454 18.605 19.000 0.100 0.000 0.801 149 A HN 0.522 nan 8.150 nan 0.000 0.455 150 F N -5.348 114.557 119.950 -0.076 0.000 2.883 150 F HA 0.293 4.820 4.527 -0.000 0.000 0.351 150 F C 1.324 177.084 175.800 -0.067 0.000 0.970 150 F CA 0.318 58.279 58.000 -0.066 0.000 1.130 150 F CB -0.108 38.853 39.000 -0.065 0.000 1.015 150 F HN -0.114 nan 8.300 nan 0.000 0.585 151 V N 3.279 122.630 119.914 -0.937 0.000 2.363 151 V HA -0.392 3.728 4.120 -0.000 0.000 0.254 151 V C 1.886 177.884 176.094 -0.159 0.000 1.074 151 V CA 3.157 65.141 62.300 -0.527 0.000 1.069 151 V CB -0.858 30.660 31.823 -0.509 0.000 0.659 151 V HN 0.674 nan 8.190 nan 0.000 0.455 152 D N -1.064 119.263 120.400 -0.122 0.000 2.350 152 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 152 D C 1.887 178.178 176.300 -0.016 0.000 0.968 152 D CA 0.987 54.964 54.000 -0.037 0.000 0.894 152 D CB -0.404 40.374 40.800 -0.037 0.000 0.909 152 D HN 0.509 nan 8.370 nan 0.000 0.520 153 L N 0.173 121.389 121.223 -0.013 0.000 2.395 153 L HA 0.149 4.489 4.340 -0.000 0.000 0.218 153 L C 0.601 177.446 176.870 -0.042 0.000 1.130 153 L CA 0.105 54.944 54.840 -0.002 0.000 0.826 153 L CB -0.008 42.076 42.059 0.041 0.000 0.941 153 L HN 0.113 nan 8.230 nan 0.000 0.451 154 I N 1.360 121.872 120.570 -0.096 0.000 2.494 154 I HA -0.085 4.085 4.170 -0.000 0.000 0.289 154 I C 0.972 176.929 176.117 -0.267 0.000 1.106 154 I CA 0.102 61.232 61.300 -0.284 0.000 1.369 154 I CB 0.350 37.991 38.000 -0.598 0.000 1.410 154 I HN 0.215 nan 8.210 nan 0.000 0.523 155 D N 5.055 125.344 120.400 -0.185 0.000 2.367 155 D HA -0.041 4.599 4.640 -0.000 0.000 0.207 155 D C 0.276 176.545 176.300 -0.052 0.000 1.034 155 D CA 0.098 54.060 54.000 -0.063 0.000 0.861 155 D CB 0.439 41.220 40.800 -0.030 0.000 0.943 155 D HN 0.653 nan 8.370 nan 0.000 0.515 156 N N -0.637 117.940 118.700 -0.206 0.000 2.397 156 N HA 0.192 4.932 4.740 -0.000 0.000 0.291 156 N C -1.227 174.110 175.510 -0.289 0.000 1.065 156 N CA -0.606 52.384 53.050 -0.099 0.000 0.884 156 N CB 1.125 39.585 38.487 -0.046 0.000 1.551 156 N HN -0.262 nan 8.380 nan 0.000 0.487 157 F N 1.589 121.546 119.950 0.011 0.000 2.701 157 F HA 0.282 4.809 4.527 -0.000 0.000 0.295 157 F C 1.011 176.820 175.800 0.015 0.000 1.165 157 F CA -0.226 57.784 58.000 0.017 0.000 1.399 157 F CB 0.337 39.346 39.000 0.016 0.000 0.996 157 F HN 0.543 nan 8.300 nan 0.000 0.513 158 D N -1.039 119.405 120.400 0.073 0.000 2.469 158 D HA 0.039 4.679 4.640 -0.000 0.000 0.240 158 D C 1.304 177.609 176.300 0.009 0.000 1.087 158 D CA 0.376 54.412 54.000 0.060 0.000 0.876 158 D CB 0.245 41.084 40.800 0.065 0.000 1.160 158 D HN 0.151 nan 8.370 nan 0.000 0.497 159 N N 0.326 119.002 118.700 -0.040 0.000 2.353 159 N HA 0.027 4.767 4.740 -0.000 0.000 0.185 159 N C 0.081 175.537 175.510 -0.089 0.000 1.098 159 N CA 0.277 53.279 53.050 -0.080 0.000 0.872 159 N CB 1.660 40.089 38.487 -0.096 0.000 0.970 159 N HN -0.007 nan 8.380 nan 0.000 0.467 160 V N 1.820 121.681 119.914 -0.088 0.000 2.487 160 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 160 V C -0.501 175.573 176.094 -0.034 0.000 1.028 160 V CA -0.811 61.453 62.300 -0.061 0.000 0.860 160 V CB 1.983 33.756 31.823 -0.083 0.000 0.991 160 V HN -0.144 nan 8.190 nan 0.000 0.427 161 I N 5.486 126.033 120.570 -0.038 0.000 2.441 161 I HA 0.488 4.657 4.170 -0.000 0.000 0.295 161 I C -0.144 176.018 176.117 0.075 0.000 0.994 161 I CA -0.139 61.118 61.300 -0.071 0.000 1.144 161 I CB 1.709 39.491 38.000 -0.363 0.000 1.314 161 I HN 0.373 nan 8.210 nan 0.000 0.445 162 L N 5.854 127.174 121.223 0.162 0.000 2.334 162 L HA 0.771 5.111 4.340 -0.000 0.000 0.275 162 L C -0.833 176.170 176.870 0.223 0.000 1.036 162 L CA -1.001 54.027 54.840 0.313 0.000 0.807 162 L CB 1.650 43.983 42.059 0.457 0.000 1.231 162 L HN 0.191 nan 8.230 nan 0.000 0.438 163 V N 1.528 121.527 119.914 0.142 0.000 2.686 163 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 163 V C -1.317 174.521 176.094 -0.426 0.000 1.065 163 V CA -0.698 61.577 62.300 -0.041 0.000 0.894 163 V CB 2.092 33.898 31.823 -0.028 0.000 1.004 163 V HN 0.511 nan 8.190 nan 0.000 0.424 164 Y N 3.443 123.462 120.300 -0.468 0.000 2.342 164 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 164 Y C 0.153 175.825 175.900 -0.379 0.000 0.965 164 Y CA -0.858 56.880 58.100 -0.602 0.000 1.159 164 Y CB 1.262 39.476 38.460 -0.410 0.000 1.157 164 Y HN 0.711 nan 8.280 nan 0.000 0.486 165 E N 8.886 128.540 120.200 -0.911 0.000 2.055 165 E HA 0.215 4.565 4.350 -0.000 0.000 0.274 165 E C -2.545 173.432 176.600 -1.039 0.000 0.949 165 E CA -2.225 53.660 56.400 -0.859 0.000 0.775 165 E CB 0.987 30.355 29.700 -0.553 0.000 1.097 165 E HN 0.461 nan 8.360 nan 0.000 0.404 166 P HA 0.036 nan 4.420 nan 0.000 0.252 166 P C 0.631 177.462 177.300 -0.782 0.000 1.727 166 P CA 0.073 62.692 63.100 -0.802 0.000 1.134 166 P CB 0.118 31.406 31.700 -0.686 0.000 1.876 167 L N 1.753 122.680 121.223 -0.494 0.000 2.083 167 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 167 L C 2.673 179.380 176.870 -0.271 0.000 1.083 167 L CA 1.294 55.852 54.840 -0.469 0.000 0.752 167 L CB -1.286 40.564 42.059 -0.349 0.000 0.899 167 L HN 0.360 nan 8.230 nan 0.000 0.433 168 W N 1.020 122.235 121.300 -0.141 0.000 2.279 168 W HA -0.286 4.374 4.660 -0.000 0.000 0.298 168 W C 1.957 178.435 176.519 -0.068 0.000 1.228 168 W CA 1.160 58.463 57.345 -0.069 0.000 1.230 168 W CB -1.131 28.322 29.460 -0.012 0.000 1.138 168 W HN 0.198 nan 8.180 nan 0.000 0.532 169 A N 0.839 123.314 122.820 -0.574 0.000 2.044 169 A HA 0.157 4.477 4.320 -0.000 0.000 0.213 169 A C 1.284 178.673 177.584 -0.326 0.000 1.169 169 A CA 0.057 51.804 52.037 -0.482 0.000 0.724 169 A CB -0.657 17.828 19.000 -0.859 0.000 0.840 169 A HN 0.085 nan 8.150 nan 0.000 0.463 170 I N 1.890 122.231 120.570 -0.383 0.000 3.911 170 I HA -0.077 4.093 4.170 -0.000 0.000 0.319 170 I C 1.149 177.176 176.117 -0.151 0.000 1.165 170 I CA 1.659 62.782 61.300 -0.294 0.000 2.115 170 I CB -2.523 35.224 38.000 -0.422 0.000 1.738 170 I HN 0.524 nan 8.210 nan 0.000 1.016 171 G N 4.614 113.349 108.800 -0.110 0.000 2.799 171 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.271 171 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.271 171 G C 0.277 175.153 174.900 -0.040 0.000 1.067 171 G CA 0.071 45.139 45.100 -0.054 0.000 1.251 171 G HN 0.893 nan 8.290 nan 0.000 0.560 172 T N -2.500 112.031 114.554 -0.038 0.000 4.158 172 T HA 0.512 4.862 4.350 -0.000 0.000 0.319 172 T C 2.240 176.936 174.700 -0.006 0.000 0.880 172 T CA 1.412 63.505 62.100 -0.012 0.000 0.893 172 T CB -0.007 68.861 68.868 0.001 0.000 1.120 172 T HN 2.367 nan 8.240 nan 0.000 0.613 173 G N 2.440 111.230 108.800 -0.017 0.000 2.435 173 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.245 173 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.245 173 G C 0.257 175.149 174.900 -0.014 0.000 1.073 173 G CA 0.539 45.633 45.100 -0.010 0.000 0.638 173 G HN 0.793 nan 8.290 nan 0.000 0.521 174 K N 0.674 121.065 120.400 -0.015 0.000 2.285 174 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 174 K C -0.255 176.296 176.600 -0.082 0.000 1.000 174 K CA 1.121 57.400 56.287 -0.013 0.000 0.887 174 K CB 0.230 32.739 32.500 0.015 0.000 0.997 174 K HN 0.243 nan 8.250 nan 0.000 0.510 175 T N 0.148 114.653 114.554 -0.081 0.000 4.128 175 T HA 0.260 4.610 4.350 -0.000 0.000 0.376 175 T C -1.063 173.604 174.700 -0.055 0.000 1.109 175 T CA -0.834 61.198 62.100 -0.114 0.000 1.087 175 T CB 1.295 70.135 68.868 -0.046 0.000 1.190 175 T HN 0.680 nan 8.240 nan 0.000 0.473 176 A N 3.159 125.895 122.820 -0.140 0.000 2.511 176 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 176 A C 1.026 178.655 177.584 0.075 0.000 1.069 176 A CA 0.042 52.138 52.037 0.097 0.000 0.763 176 A CB -0.180 18.940 19.000 0.200 0.000 1.001 176 A HN 0.940 nan 8.150 nan 0.000 0.498 177 T N 0.811 115.441 114.554 0.126 0.000 2.902 177 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 177 T C -2.005 172.683 174.700 -0.019 0.000 0.992 177 T CA -1.575 60.548 62.100 0.037 0.000 1.015 177 T CB 0.998 69.904 68.868 0.063 0.000 1.044 177 T HN 0.286 nan 8.240 nan 0.000 0.520 178 P HA -0.166 nan 4.420 nan 0.000 0.215 178 P C 1.720 178.990 177.300 -0.049 0.000 1.157 178 P CA 1.150 64.182 63.100 -0.113 0.000 0.874 178 P CB 0.059 31.707 31.700 -0.087 0.000 0.790 179 E N 0.162 120.358 120.200 -0.006 0.000 2.110 179 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 179 E C 1.942 178.573 176.600 0.051 0.000 0.988 179 E CA 1.367 57.777 56.400 0.017 0.000 0.804 179 E CB -1.289 28.422 29.700 0.018 0.000 0.745 179 E HN 0.410 nan 8.360 nan 0.000 0.458 180 Q N 0.766 120.621 119.800 0.091 0.000 2.020 180 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 180 Q C 2.321 178.452 176.000 0.219 0.000 0.982 180 Q CA 1.851 57.752 55.803 0.163 0.000 0.838 180 Q CB -0.304 28.608 28.738 0.290 0.000 0.899 180 Q HN 0.422 nan 8.270 nan 0.000 0.423 181 A N 0.741 123.692 122.820 0.218 0.000 1.972 181 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 181 A C 2.023 179.763 177.584 0.260 0.000 1.169 181 A CA 1.713 53.938 52.037 0.313 0.000 0.635 181 A CB -0.508 18.509 19.000 0.028 0.000 0.810 181 A HN 0.295 nan 8.150 nan 0.000 0.446 182 Q N 0.317 120.172 119.800 0.092 0.000 2.020 182 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 182 Q C 1.835 177.900 176.000 0.108 0.000 0.982 182 Q CA 1.994 57.838 55.803 0.068 0.000 0.838 182 Q CB -0.664 28.084 28.738 0.018 0.000 0.899 182 Q HN 0.620 nan 8.270 nan 0.000 0.423 183 L N -0.489 120.778 121.223 0.073 0.000 1.978 183 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 183 L C 2.397 179.278 176.870 0.018 0.000 1.075 183 L CA 1.712 56.575 54.840 0.039 0.000 0.767 183 L CB -0.957 41.113 42.059 0.018 0.000 0.890 183 L HN 0.160 nan 8.230 nan 0.000 0.434 184 V N -1.048 118.860 119.914 -0.011 0.000 2.332 184 V HA -0.320 3.799 4.120 -0.000 0.000 0.248 184 V C 2.332 178.332 176.094 -0.157 0.000 1.055 184 V CA 1.993 64.178 62.300 -0.192 0.000 1.038 184 V CB -0.894 30.593 31.823 -0.560 0.000 0.651 184 V HN 0.424 nan 8.190 nan 0.000 0.450 185 H N 0.125 119.148 119.070 -0.077 0.000 2.321 185 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 185 H C 2.348 177.689 175.328 0.022 0.000 1.087 185 H CA 2.095 58.152 56.048 0.016 0.000 1.319 185 H CB -0.128 29.685 29.762 0.085 0.000 1.379 185 H HN 0.329 nan 8.280 nan 0.000 0.501 186 K N 0.300 120.777 120.400 0.128 0.000 2.032 186 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 186 K C 2.006 178.625 176.600 0.031 0.000 1.048 186 K CA 1.712 58.042 56.287 0.071 0.000 0.927 186 K CB 0.100 32.629 32.500 0.049 0.000 0.712 186 K HN 0.102 nan 8.250 nan 0.000 0.441 187 E N 0.747 120.948 120.200 0.003 0.000 2.150 187 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 187 E C 1.740 178.334 176.600 -0.010 0.000 0.985 187 E CA 0.891 57.282 56.400 -0.015 0.000 0.814 187 E CB -0.027 29.652 29.700 -0.036 0.000 0.752 187 E HN 0.330 nan 8.360 nan 0.000 0.466 188 I N -0.051 120.517 120.570 -0.004 0.000 2.113 188 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 188 I C 2.618 178.755 176.117 0.034 0.000 1.070 188 I CA 1.278 62.596 61.300 0.030 0.000 1.332 188 I CB -0.289 37.759 38.000 0.080 0.000 1.044 188 I HN 0.087 nan 8.210 nan 0.000 0.402 189 R N 1.376 121.909 120.500 0.054 0.000 2.113 189 R HA -0.295 4.045 4.340 -0.000 0.000 0.244 189 R C 2.360 178.668 176.300 0.013 0.000 1.142 189 R CA 2.319 58.450 56.100 0.052 0.000 0.953 189 R CB -0.281 30.059 30.300 0.067 0.000 0.860 189 R HN 0.238 nan 8.270 nan 0.000 0.438 190 K N 0.473 120.875 120.400 0.004 0.000 2.063 190 K HA -0.167 4.152 4.320 -0.000 0.000 0.208 190 K C 2.055 178.638 176.600 -0.029 0.000 1.048 190 K CA 1.965 58.244 56.287 -0.014 0.000 0.928 190 K CB -0.198 32.294 32.500 -0.013 0.000 0.713 190 K HN 0.269 nan 8.250 nan 0.000 0.442 191 I N 0.831 121.382 120.570 -0.032 0.000 2.248 191 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 191 I C 2.136 178.214 176.117 -0.064 0.000 1.107 191 I CA 1.030 62.296 61.300 -0.056 0.000 1.373 191 I CB -0.170 37.784 38.000 -0.077 0.000 1.055 191 I HN 0.059 nan 8.210 nan 0.000 0.418 192 V N 0.744 120.632 119.914 -0.044 0.000 2.407 192 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 192 V C 2.506 178.563 176.094 -0.062 0.000 1.041 192 V CA 1.669 63.950 62.300 -0.031 0.000 1.040 192 V CB -0.666 31.173 31.823 0.026 0.000 0.671 192 V HN 0.405 nan 8.190 nan 0.000 0.455 193 K N 0.357 120.718 120.400 -0.065 0.000 1.991 193 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 193 K C 1.889 178.446 176.600 -0.073 0.000 1.049 193 K CA 2.268 58.506 56.287 -0.083 0.000 0.932 193 K CB -0.400 32.065 32.500 -0.059 0.000 0.717 193 K HN 0.402 nan 8.250 nan 0.000 0.441 194 D N 0.037 120.403 120.400 -0.056 0.000 2.158 194 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 194 D C 1.670 177.939 176.300 -0.052 0.000 0.995 194 D CA 1.990 55.960 54.000 -0.050 0.000 0.846 194 D CB -0.235 40.538 40.800 -0.045 0.000 0.941 194 D HN 0.540 nan 8.370 nan 0.000 0.456 195 T N -3.626 110.895 114.554 -0.056 0.000 3.134 195 T HA 0.249 4.599 4.350 -0.000 0.000 0.260 195 T C 1.142 175.823 174.700 -0.031 0.000 1.027 195 T CA -0.314 61.757 62.100 -0.048 0.000 0.913 195 T CB -0.286 68.545 68.868 -0.062 0.000 1.046 195 T HN 0.102 nan 8.240 nan 0.000 0.553 196 C N 0.325 119.590 119.300 -0.058 0.000 4.095 196 C HA 0.725 5.185 4.460 -0.000 0.000 0.327 196 C C 1.195 176.076 174.990 -0.182 0.000 1.811 196 C CA -0.235 58.736 59.018 -0.077 0.000 1.785 196 C CB -0.159 27.546 27.740 -0.058 0.000 3.120 196 C HN 1.056 nan 8.230 nan 0.000 0.621 197 G N 1.436 110.147 108.800 -0.148 0.000 2.650 197 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 197 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 197 G C 0.046 174.847 174.900 -0.166 0.000 1.205 197 G CA 0.214 45.226 45.100 -0.146 0.000 0.781 197 G HN 0.301 nan 8.290 nan 0.000 0.648 198 E N 0.426 120.556 120.200 -0.117 0.000 2.110 198 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 198 E C 2.287 178.814 176.600 -0.123 0.000 0.988 198 E CA 1.865 58.204 56.400 -0.101 0.000 0.804 198 E CB -0.061 29.599 29.700 -0.068 0.000 0.745 198 E HN 0.455 nan 8.360 nan 0.000 0.458 199 K N 0.428 120.747 120.400 -0.134 0.000 2.097 199 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 199 K C 1.886 178.362 176.600 -0.207 0.000 1.050 199 K CA 1.639 57.847 56.287 -0.133 0.000 0.938 199 K CB 0.014 32.452 32.500 -0.104 0.000 0.718 199 K HN 0.092 nan 8.250 nan 0.000 0.442 200 Q N -0.719 118.850 119.800 -0.386 0.000 2.389 200 Q HA 0.223 4.563 4.340 -0.000 0.000 0.204 200 Q C 1.676 177.318 176.000 -0.598 0.000 0.944 200 Q CA 1.051 56.391 55.803 -0.771 0.000 0.908 200 Q CB 0.120 27.841 28.738 -1.696 0.000 1.002 200 Q HN 0.388 nan 8.270 nan 0.000 0.493 201 A N 0.737 123.360 122.820 -0.328 0.000 1.975 201 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 201 A C 1.547 179.097 177.584 -0.055 0.000 1.170 201 A CA 0.858 52.806 52.037 -0.148 0.000 0.656 201 A CB -0.065 18.871 19.000 -0.106 0.000 0.821 201 A HN 0.243 nan 8.150 nan 0.000 0.449 202 N N 0.222 118.882 118.700 -0.068 0.000 2.467 202 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 202 N C 1.592 177.103 175.510 0.002 0.000 1.106 202 N CA 1.265 54.302 53.050 -0.022 0.000 0.892 202 N CB 0.008 38.477 38.487 -0.030 0.000 0.969 202 N HN 0.894 nan 8.380 nan 0.000 0.454 203 Q N -0.374 119.429 119.800 0.005 0.000 2.402 203 Q HA 0.213 4.553 4.340 -0.000 0.000 0.231 203 Q C 0.930 177.003 176.000 0.120 0.000 0.888 203 Q CA -0.149 55.688 55.803 0.056 0.000 0.938 203 Q CB 0.438 29.212 28.738 0.060 0.000 1.086 203 Q HN 0.169 nan 8.270 nan 0.000 0.543 204 I N 2.776 123.449 120.570 0.173 0.000 2.710 204 I HA 0.030 4.199 4.170 -0.000 0.000 0.286 204 I C -0.473 175.741 176.117 0.162 0.000 1.181 204 I CA -0.259 61.181 61.300 0.233 0.000 1.430 204 I CB 0.590 38.803 38.000 0.355 0.000 1.367 204 I HN 0.123 nan 8.210 nan 0.000 0.577 205 R N 7.390 127.968 120.500 0.130 0.000 2.349 205 R HA 0.574 4.914 4.340 -0.000 0.000 0.299 205 R C -0.905 175.492 176.300 0.162 0.000 1.027 205 R CA -0.153 56.027 56.100 0.133 0.000 0.958 205 R CB 0.972 31.324 30.300 0.088 0.000 1.047 205 R HN 0.554 nan 8.270 nan 0.000 0.468 206 I N 5.176 125.882 120.570 0.226 0.000 2.448 206 I HA 0.249 4.419 4.170 -0.000 0.000 0.281 206 I C -0.580 175.781 176.117 0.407 0.000 1.027 206 I CA -0.494 60.973 61.300 0.279 0.000 1.111 206 I CB 0.853 39.022 38.000 0.281 0.000 1.236 206 I HN 0.304 nan 8.210 nan 0.000 0.452 207 L N 4.852 126.285 121.223 0.350 0.000 2.399 207 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 207 L C -0.559 176.654 176.870 0.572 0.000 1.089 207 L CA -0.956 54.130 54.840 0.410 0.000 0.802 207 L CB 0.733 42.979 42.059 0.311 0.000 1.180 207 L HN 0.429 nan 8.230 nan 0.000 0.454 208 Y N 0.151 120.720 120.300 0.448 0.000 2.350 208 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 208 Y C 0.902 176.949 175.900 0.245 0.000 1.006 208 Y CA -0.733 57.627 58.100 0.433 0.000 1.166 208 Y CB 1.619 40.290 38.460 0.352 0.000 1.168 208 Y HN 0.629 nan 8.280 nan 0.000 0.502 209 G N 4.025 112.587 108.800 -0.397 0.000 2.985 209 G HA2 0.165 4.125 3.960 -0.000 0.000 0.209 209 G HA3 0.165 4.125 3.960 -0.000 0.000 0.209 209 G C 0.690 175.210 174.900 -0.634 0.000 1.165 209 G CA 0.208 45.067 45.100 -0.402 0.000 0.776 209 G HN 0.970 nan 8.290 nan 0.000 0.541 210 G N 0.296 108.257 108.800 -1.399 0.000 2.683 210 G HA2 0.350 4.310 3.960 -0.000 0.000 0.260 210 G HA3 0.350 4.310 3.960 -0.000 0.000 0.260 210 G C 0.237 174.939 174.900 -0.330 0.000 1.238 210 G CA -0.218 44.323 45.100 -0.933 0.000 0.934 210 G HN 0.192 nan 8.290 nan 0.000 0.534 211 S N -0.838 114.793 115.700 -0.114 0.000 2.555 211 S HA 0.261 4.731 4.470 -0.000 0.000 0.293 211 S C 0.144 174.775 174.600 0.052 0.000 1.248 211 S CA -0.344 57.844 58.200 -0.019 0.000 1.096 211 S CB 0.665 63.853 63.200 -0.019 0.000 0.881 211 S HN 0.457 nan 8.310 nan 0.000 0.498 212 V N 4.434 124.349 119.914 0.001 0.000 2.715 212 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 212 V C -0.280 175.747 176.094 -0.112 0.000 1.054 212 V CA -0.897 61.345 62.300 -0.096 0.000 0.928 212 V CB 1.849 33.512 31.823 -0.268 0.000 1.007 212 V HN 1.047 nan 8.190 nan 0.000 0.437 213 N N -0.277 118.328 118.700 -0.158 0.000 3.046 213 N HA 0.203 4.943 4.740 -0.000 0.000 0.243 213 N C 0.584 176.016 175.510 -0.129 0.000 1.452 213 N CA -0.197 52.791 53.050 -0.103 0.000 0.882 213 N CB 0.862 39.321 38.487 -0.046 0.000 1.425 213 N HN 0.518 nan 8.380 nan 0.000 0.517 214 T N -3.223 111.279 114.554 -0.086 0.000 2.795 214 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 214 T C 0.901 175.555 174.700 -0.078 0.000 1.056 214 T CA 1.904 63.954 62.100 -0.083 0.000 1.141 214 T CB -0.299 68.542 68.868 -0.046 0.000 0.840 214 T HN 0.519 nan 8.240 nan 0.000 0.493 215 E N 1.844 122.003 120.200 -0.069 0.000 2.099 215 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 215 E C 2.151 178.710 176.600 -0.068 0.000 0.962 215 E CA 0.916 57.282 56.400 -0.057 0.000 0.826 215 E CB -0.220 29.456 29.700 -0.040 0.000 0.788 215 E HN 0.799 nan 8.360 nan 0.000 0.461 216 N N 0.187 118.836 118.700 -0.085 0.000 2.353 216 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 216 N C 1.589 177.023 175.510 -0.127 0.000 1.098 216 N CA 0.844 53.840 53.050 -0.091 0.000 0.872 216 N CB -0.806 37.635 38.487 -0.077 0.000 0.970 216 N HN 0.318 nan 8.380 nan 0.000 0.467 217 C N -0.109 119.077 119.300 -0.191 0.000 2.432 217 C HA -0.039 4.420 4.460 -0.000 0.000 0.277 217 C C 2.967 177.944 174.990 -0.021 0.000 1.249 217 C CA 0.878 59.738 59.018 -0.263 0.000 1.725 217 C CB -1.404 26.082 27.740 -0.422 0.000 2.028 217 C HN 0.567 nan 8.230 nan 0.000 0.477 218 S N 3.420 119.099 115.700 -0.035 0.000 2.353 218 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 218 S C 1.924 176.518 174.600 -0.010 0.000 1.035 218 S CA 2.369 60.564 58.200 -0.009 0.000 1.025 218 S CB -1.366 61.821 63.200 -0.022 0.000 0.902 218 S HN 0.963 nan 8.310 nan 0.000 0.440 219 S N 2.435 118.118 115.700 -0.029 0.000 2.400 219 S HA -0.051 4.418 4.470 -0.000 0.000 0.232 219 S C 1.812 176.384 174.600 -0.047 0.000 1.025 219 S CA 1.361 59.539 58.200 -0.037 0.000 0.993 219 S CB -0.887 62.284 63.200 -0.048 0.000 0.808 219 S HN 0.531 nan 8.310 nan 0.000 0.478 220 L N 0.210 121.409 121.223 -0.039 0.000 2.051 220 L HA 0.194 4.534 4.340 -0.000 0.000 0.202 220 L C 2.505 179.360 176.870 -0.026 0.000 1.097 220 L CA 0.886 55.691 54.840 -0.058 0.000 0.762 220 L CB -0.702 41.347 42.059 -0.017 0.000 0.913 220 L HN 0.210 nan 8.230 nan 0.000 0.447 221 I N 0.107 120.717 120.570 0.067 0.000 2.227 221 I HA -0.411 3.759 4.170 -0.000 0.000 0.250 221 I C 2.585 178.630 176.117 -0.121 0.000 1.087 221 I CA 1.694 62.911 61.300 -0.138 0.000 1.352 221 I CB -0.330 37.536 38.000 -0.223 0.000 1.043 221 I HN 0.365 nan 8.210 nan 0.000 0.425 222 Q N -0.002 119.771 119.800 -0.045 0.000 2.364 222 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 222 Q C 0.416 176.422 176.000 0.010 0.000 0.977 222 Q CA 0.530 56.334 55.803 0.002 0.000 0.885 222 Q CB 0.056 28.796 28.738 0.003 0.000 0.941 222 Q HN 0.523 nan 8.270 nan 0.000 0.464 223 Q N 0.825 120.612 119.800 -0.022 0.000 2.337 223 Q HA -0.049 4.291 4.340 -0.000 0.000 0.270 223 Q C 0.824 176.829 176.000 0.008 0.000 1.002 223 Q CA 0.185 55.974 55.803 -0.024 0.000 0.888 223 Q CB 1.046 29.737 28.738 -0.077 0.000 1.222 223 Q HN 0.244 nan 8.270 nan 0.000 0.400 224 E N 1.833 122.047 120.200 0.024 0.000 2.068 224 E HA -0.208 4.141 4.350 -0.000 0.000 0.207 224 E C 0.110 176.748 176.600 0.064 0.000 1.032 224 E CA 1.501 57.928 56.400 0.046 0.000 0.839 224 E CB 0.276 29.997 29.700 0.036 0.000 0.758 224 E HN 0.558 nan 8.360 nan 0.000 0.457 225 D N -0.286 120.150 120.400 0.060 0.000 2.395 225 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 225 D C 0.006 176.385 176.300 0.131 0.000 1.146 225 D CA 0.024 54.093 54.000 0.114 0.000 0.830 225 D CB 0.447 41.335 40.800 0.146 0.000 0.958 225 D HN 0.131 nan 8.370 nan 0.000 0.501 226 I N 1.210 121.772 120.570 -0.014 0.000 2.389 226 I HA 0.114 4.284 4.170 -0.000 0.000 0.288 226 I C 0.177 176.311 176.117 0.027 0.000 0.999 226 I CA -0.457 60.755 61.300 -0.147 0.000 1.129 226 I CB 1.888 39.660 38.000 -0.380 0.000 1.288 226 I HN -0.281 nan 8.210 nan 0.000 0.444 227 D N 5.086 125.556 120.400 0.115 0.000 2.395 227 D HA 0.336 4.975 4.640 -0.000 0.000 0.213 227 D C 0.699 176.990 176.300 -0.016 0.000 1.110 227 D CA 0.278 54.401 54.000 0.205 0.000 0.835 227 D CB 1.538 42.507 40.800 0.282 0.000 0.965 227 D HN 0.788 nan 8.370 nan 0.000 0.505 228 G N 0.439 109.054 108.800 -0.308 0.000 2.368 228 G HA2 0.369 4.328 3.960 -0.000 0.000 0.269 228 G HA3 0.369 4.328 3.960 -0.000 0.000 0.269 228 G C -1.816 172.678 174.900 -0.677 0.000 1.291 228 G CA -0.945 43.672 45.100 -0.807 0.000 0.903 228 G HN 0.091 nan 8.290 nan 0.000 0.483 229 F N -1.753 118.311 119.950 0.191 0.000 2.688 229 F HA 0.664 5.191 4.527 -0.000 0.000 0.308 229 F C -0.887 175.032 175.800 0.198 0.000 1.117 229 F CA -1.206 56.917 58.000 0.206 0.000 0.976 229 F CB 1.901 41.012 39.000 0.186 0.000 1.291 229 F HN 0.540 nan 8.300 nan 0.000 0.439 230 L N 3.673 125.117 121.223 0.368 0.000 2.288 230 L HA 0.609 4.949 4.340 -0.000 0.000 0.283 230 L C -0.837 176.171 176.870 0.230 0.000 1.072 230 L CA -0.447 54.554 54.840 0.268 0.000 0.862 230 L CB 0.560 42.716 42.059 0.162 0.000 1.245 230 L HN 0.518 nan 8.230 nan 0.000 0.432 231 V N 5.512 125.595 119.914 0.282 0.000 2.583 231 V HA 0.541 4.661 4.120 -0.000 0.000 0.287 231 V C 1.091 177.283 176.094 0.164 0.000 1.051 231 V CA 0.292 62.728 62.300 0.226 0.000 1.010 231 V CB 0.641 32.677 31.823 0.355 0.000 0.988 231 V HN 0.861 nan 8.190 nan 0.000 0.478 232 G N 2.383 111.259 108.800 0.126 0.000 3.380 232 G HA2 0.050 4.010 3.960 -0.000 0.000 0.188 232 G HA3 0.050 4.010 3.960 -0.000 0.000 0.188 232 G C 0.896 175.858 174.900 0.104 0.000 1.892 232 G CA -0.011 45.158 45.100 0.114 0.000 0.912 232 G HN 0.592 nan 8.290 nan 0.000 0.609 233 N N 0.992 119.736 118.700 0.074 0.000 2.247 233 N HA -0.122 4.617 4.740 -0.000 0.000 0.189 233 N C 2.121 177.669 175.510 0.064 0.000 1.009 233 N CA 1.327 54.407 53.050 0.051 0.000 0.872 233 N CB -0.347 38.159 38.487 0.031 0.000 0.980 233 N HN 0.376 nan 8.380 nan 0.000 0.436 234 A N 0.024 122.899 122.820 0.092 0.000 2.067 234 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 234 A C 2.176 179.894 177.584 0.225 0.000 1.158 234 A CA 1.517 53.635 52.037 0.134 0.000 0.661 234 A CB -0.550 18.523 19.000 0.122 0.000 0.801 234 A HN 0.425 nan 8.150 nan 0.000 0.452 235 S N -0.653 115.141 115.700 0.158 0.000 2.522 235 S HA 0.110 4.580 4.470 -0.000 0.000 0.227 235 S C 1.539 176.192 174.600 0.088 0.000 0.986 235 S CA 0.759 58.906 58.200 -0.087 0.000 0.929 235 S CB -0.408 62.629 63.200 -0.271 0.000 0.769 235 S HN 0.447 nan 8.310 nan 0.000 0.529 236 L N 0.166 121.418 121.223 0.048 0.000 2.375 236 L HA 0.240 4.580 4.340 -0.000 0.000 0.215 236 L C 1.152 177.990 176.870 -0.054 0.000 1.108 236 L CA 0.330 55.075 54.840 -0.158 0.000 0.830 236 L CB -0.126 41.798 42.059 -0.225 0.000 0.959 236 L HN 0.154 nan 8.230 nan 0.000 0.457 237 K N 0.412 120.857 120.400 0.076 0.000 2.219 237 K HA -0.048 4.271 4.320 -0.000 0.000 0.258 237 K C 0.885 177.618 176.600 0.222 0.000 1.008 237 K CA -0.014 56.337 56.287 0.106 0.000 0.928 237 K CB 0.927 33.496 32.500 0.114 0.000 0.983 237 K HN -0.022 nan 8.250 nan 0.000 0.484 238 E N 0.574 120.875 120.200 0.169 0.000 2.208 238 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 238 E C 1.272 178.025 176.600 0.255 0.000 0.988 238 E CA 0.998 57.537 56.400 0.232 0.000 0.828 238 E CB 0.218 29.992 29.700 0.122 0.000 0.763 238 E HN 0.619 nan 8.360 nan 0.000 0.478 239 S N 0.015 115.821 115.700 0.177 0.000 2.595 239 S HA -0.127 4.342 4.470 -0.000 0.000 0.235 239 S C 1.585 176.256 174.600 0.118 0.000 0.974 239 S CA 0.043 58.313 58.200 0.116 0.000 0.942 239 S CB -0.467 62.774 63.200 0.069 0.000 0.766 239 S HN 0.349 nan 8.310 nan 0.000 0.536 240 F N 3.924 123.904 119.950 0.050 0.000 2.184 240 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 240 F C 2.157 177.879 175.800 -0.130 0.000 1.076 240 F CA 1.426 59.414 58.000 -0.019 0.000 1.295 240 F CB -0.727 38.292 39.000 0.033 0.000 1.026 240 F HN 0.204 nan 8.300 nan 0.000 0.494 241 V N -1.870 117.929 119.914 -0.192 0.000 2.380 241 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 241 V C 2.038 177.952 176.094 -0.301 0.000 1.063 241 V CA 2.313 64.435 62.300 -0.296 0.000 1.055 241 V CB -1.096 30.672 31.823 -0.092 0.000 0.657 241 V HN 0.230 nan 8.190 nan 0.000 0.455 242 D N 0.594 120.875 120.400 -0.197 0.000 2.178 242 D HA -0.009 4.630 4.640 -0.000 0.000 0.202 242 D C 2.038 178.209 176.300 -0.215 0.000 0.974 242 D CA 1.623 55.527 54.000 -0.160 0.000 0.841 242 D CB -0.191 40.554 40.800 -0.092 0.000 0.953 242 D HN 0.533 nan 8.370 nan 0.000 0.478 243 I N 0.436 120.815 120.570 -0.319 0.000 3.111 243 I HA -0.096 4.073 4.170 -0.000 0.000 0.272 243 I C 2.023 177.938 176.117 -0.336 0.000 1.268 243 I CA 0.311 61.411 61.300 -0.334 0.000 1.467 243 I CB 0.104 37.869 38.000 -0.391 0.000 1.087 243 I HN -0.045 nan 8.210 nan 0.000 0.467 244 I N 0.408 120.677 120.570 -0.501 0.000 2.400 244 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 244 I C 2.312 178.263 176.117 -0.277 0.000 1.109 244 I CA 0.856 61.878 61.300 -0.464 0.000 1.425 244 I CB -0.256 37.352 38.000 -0.655 0.000 1.094 244 I HN 0.056 nan 8.210 nan 0.000 0.425 245 K N 1.111 121.371 120.400 -0.233 0.000 2.113 245 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 245 K C 2.158 178.710 176.600 -0.079 0.000 1.047 245 K CA 1.909 58.116 56.287 -0.132 0.000 0.928 245 K CB -0.297 32.141 32.500 -0.105 0.000 0.716 245 K HN 0.389 nan 8.250 nan 0.000 0.446 246 S N 0.305 115.959 115.700 -0.076 0.000 2.493 246 S HA -0.096 4.374 4.470 -0.000 0.000 0.243 246 S C 1.780 176.352 174.600 -0.047 0.000 0.991 246 S CA 1.017 59.198 58.200 -0.033 0.000 0.957 246 S CB -0.041 63.161 63.200 0.004 0.000 0.756 246 S HN 0.312 nan 8.310 nan 0.000 0.521 247 A N 0.038 122.815 122.820 -0.072 0.000 2.431 247 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 247 A C 0.875 178.529 177.584 0.116 0.000 1.230 247 A CA -0.472 51.509 52.037 -0.093 0.000 0.928 247 A CB -0.133 18.738 19.000 -0.215 0.000 1.006 247 A HN 0.498 nan 8.150 nan 0.000 0.520 248 M N 0.000 119.625 119.600 0.041 0.000 2.572 248 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 248 M CA 0.000 55.337 55.300 0.062 0.000 0.988 248 M CB 0.000 32.609 32.600 0.014 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411