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 1vga_1_C 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 VYEPLFAIGT 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 0.000 176.284 176.300 -0.026 0.000 0.893 3 R CA 0.000 56.112 56.100 0.020 0.000 0.921 3 R CB 0.000 30.351 30.300 0.086 0.000 0.687 4 K N 2.765 123.198 120.400 0.055 0.000 2.312 4 K HA 0.211 4.532 4.320 0.001 0.000 0.287 4 K C -0.599 176.125 176.600 0.206 0.000 1.062 4 K CA -0.340 55.988 56.287 0.068 0.000 0.934 4 K CB 0.442 33.011 32.500 0.116 0.000 1.027 4 K HN 0.331 nan 8.250 nan 0.000 0.478 5 Y N 2.883 123.218 120.300 0.058 0.000 2.550 5 Y HA 0.065 4.616 4.550 0.001 0.000 0.343 5 Y C -0.111 175.859 175.900 0.116 0.000 1.245 5 Y CA -0.167 57.959 58.100 0.044 0.000 1.462 5 Y CB 0.259 38.699 38.460 -0.032 0.000 1.340 5 Y HN 0.452 nan 8.280 nan 0.000 0.604 6 F N 1.636 121.625 119.950 0.066 0.000 2.612 6 F HA 0.536 5.063 4.527 0.001 0.000 0.332 6 F C -1.527 174.251 175.800 -0.037 0.000 1.167 6 F CA -1.017 56.990 58.000 0.011 0.000 0.970 6 F CB 0.919 39.943 39.000 0.039 0.000 1.234 6 F HN 0.066 nan 8.300 nan 0.000 0.453 7 V N 5.729 125.630 119.914 -0.021 0.000 2.378 7 V HA 0.830 4.951 4.120 0.001 0.000 0.288 7 V C -0.218 175.951 176.094 0.124 0.000 1.016 7 V CA -0.545 61.830 62.300 0.124 0.000 0.840 7 V CB 1.137 32.966 31.823 0.010 0.000 0.994 7 V HN 0.912 nan 8.190 nan 0.000 0.431 8 A N 4.081 127.112 122.820 0.352 0.000 2.350 8 A HA 0.943 5.264 4.320 0.001 0.000 0.324 8 A C -0.091 177.717 177.584 0.374 0.000 1.118 8 A CA -0.478 51.771 52.037 0.354 0.000 0.783 8 A CB 1.618 20.953 19.000 0.558 0.000 1.236 8 A HN 1.243 nan 8.150 nan 0.000 0.457 9 A N 2.227 125.163 122.820 0.194 0.000 2.256 9 A HA 0.577 4.898 4.320 0.001 0.000 0.317 9 A C -0.311 177.271 177.584 -0.003 0.000 1.318 9 A CA -0.593 51.396 52.037 -0.080 0.000 0.894 9 A CB 0.012 18.681 19.000 -0.552 0.000 1.165 9 A HN 0.732 nan 8.150 nan 0.000 0.525 10 N N 2.977 121.735 118.700 0.098 0.000 2.589 10 N HA 0.156 4.896 4.740 0.001 0.000 0.232 10 N C 0.043 175.674 175.510 0.201 0.000 1.015 10 N CA -0.686 52.426 53.050 0.104 0.000 0.931 10 N CB 0.181 38.697 38.487 0.048 0.000 1.150 10 N HN 0.671 nan 8.380 nan 0.000 0.512 11 W N 3.458 124.782 121.300 0.040 0.000 2.825 11 W HA 0.113 4.774 4.660 0.001 0.000 0.243 11 W C 1.041 177.560 176.519 -0.001 0.000 1.293 11 W CA -0.266 57.082 57.345 0.005 0.000 1.403 11 W CB -0.655 28.812 29.460 0.012 0.000 1.134 11 W HN 0.529 nan 8.180 nan 0.000 0.666 12 K N -1.202 119.307 120.400 0.181 0.000 2.009 12 K HA -0.354 3.967 4.320 0.001 0.000 0.262 12 K C 0.314 176.969 176.600 0.091 0.000 1.647 12 K CA 1.330 57.649 56.287 0.054 0.000 0.655 12 K CB -1.611 30.895 32.500 0.010 0.000 0.797 12 K HN 0.022 nan 8.250 nan 0.000 0.855 13 C N 3.310 122.636 119.300 0.043 0.000 2.700 13 C HA 0.329 4.790 4.460 0.001 0.000 0.529 13 C C -0.796 174.223 174.990 0.048 0.000 1.093 13 C CA -0.241 58.801 59.018 0.041 0.000 1.320 13 C CB -2.385 25.358 27.740 0.004 0.000 1.478 13 C HN 0.427 nan 8.230 nan 0.000 0.598 14 N N 0.718 119.470 118.700 0.087 0.000 2.277 14 N HA 0.812 5.553 4.740 0.001 0.000 0.286 14 N C -0.526 175.002 175.510 0.031 0.000 1.140 14 N CA 0.312 53.381 53.050 0.032 0.000 0.799 14 N CB 1.967 40.435 38.487 -0.030 0.000 1.596 14 N HN 0.710 nan 8.380 nan 0.000 0.473 15 G N -0.192 108.594 108.800 -0.024 0.000 2.428 15 G HA2 0.287 4.248 3.960 0.001 0.000 0.681 15 G HA3 0.287 4.248 3.960 0.001 0.000 0.681 15 G C -1.040 173.846 174.900 -0.023 0.000 1.340 15 G CA -0.497 44.534 45.100 -0.116 0.000 0.915 15 G HN 0.780 nan 8.290 nan 0.000 0.645 16 T N -1.176 113.275 114.554 -0.173 0.000 2.865 16 T HA 0.691 5.041 4.350 0.001 0.000 0.294 16 T C 1.595 176.171 174.700 -0.208 0.000 1.119 16 T CA -0.284 61.749 62.100 -0.111 0.000 1.007 16 T CB 1.641 70.464 68.868 -0.076 0.000 1.225 16 T HN 0.766 nan 8.240 nan 0.000 0.515 17 L N 0.340 121.470 121.223 -0.155 0.000 2.012 17 L HA -0.100 4.241 4.340 0.001 0.000 0.210 17 L C 2.894 179.749 176.870 -0.025 0.000 1.073 17 L CA 1.508 56.242 54.840 -0.175 0.000 0.748 17 L CB -0.492 41.408 42.059 -0.266 0.000 0.891 17 L HN 0.720 nan 8.230 nan 0.000 0.431 18 E N -0.089 120.069 120.200 -0.069 0.000 2.072 18 E HA -0.163 4.188 4.350 0.001 0.000 0.191 18 E C 2.402 178.939 176.600 -0.104 0.000 0.985 18 E CA 1.581 57.944 56.400 -0.061 0.000 0.801 18 E CB -0.246 29.416 29.700 -0.063 0.000 0.750 18 E HN 0.542 nan 8.360 nan 0.000 0.452 19 S N 0.947 116.557 115.700 -0.150 0.000 2.382 19 S HA -0.112 4.359 4.470 0.001 0.000 0.228 19 S C 2.025 176.442 174.600 -0.305 0.000 1.027 19 S CA 0.724 58.793 58.200 -0.218 0.000 0.991 19 S CB -0.220 62.835 63.200 -0.241 0.000 0.823 19 S HN 0.054 nan 8.310 nan 0.000 0.469 20 I N 2.331 122.720 120.570 -0.302 0.000 2.252 20 I HA -0.063 4.108 4.170 0.001 0.000 0.245 20 I C 2.519 178.469 176.117 -0.278 0.000 1.102 20 I CA 1.244 62.329 61.300 -0.358 0.000 1.385 20 I CB -1.288 36.569 38.000 -0.238 0.000 1.064 20 I HN 0.372 nan 8.210 nan 0.000 0.414 21 K N 0.617 120.923 120.400 -0.157 0.000 2.032 21 K HA -0.144 4.177 4.320 0.001 0.000 0.209 21 K C 2.329 178.832 176.600 -0.162 0.000 1.048 21 K CA 1.846 58.047 56.287 -0.144 0.000 0.927 21 K CB -0.173 32.302 32.500 -0.042 0.000 0.712 21 K HN 0.177 nan 8.250 nan 0.000 0.441 22 S N 1.224 116.826 115.700 -0.163 0.000 2.356 22 S HA -0.124 4.347 4.470 0.001 0.000 0.223 22 S C 1.837 176.310 174.600 -0.213 0.000 1.032 22 S CA 0.950 59.058 58.200 -0.154 0.000 1.005 22 S CB -0.230 62.887 63.200 -0.138 0.000 0.867 22 S HN 0.154 nan 8.310 nan 0.000 0.449 23 L N 2.100 123.123 121.223 -0.334 0.000 2.027 23 L HA -0.102 4.239 4.340 0.001 0.000 0.206 23 L C 2.626 179.110 176.870 -0.643 0.000 1.074 23 L CA 2.286 56.815 54.840 -0.519 0.000 0.745 23 L CB -1.451 40.173 42.059 -0.725 0.000 0.898 23 L HN 0.508 nan 8.230 nan 0.000 0.433 24 T N -3.400 110.866 114.554 -0.480 0.000 2.833 24 T HA -0.149 4.202 4.350 0.001 0.000 0.269 24 T C 1.838 176.430 174.700 -0.180 0.000 1.054 24 T CA 1.305 63.185 62.100 -0.366 0.000 1.135 24 T CB -0.644 68.071 68.868 -0.254 0.000 0.869 24 T HN 0.323 nan 8.240 nan 0.000 0.466 25 N N 1.575 120.193 118.700 -0.137 0.000 2.166 25 N HA -0.023 4.717 4.740 0.001 0.000 0.186 25 N C 2.222 177.752 175.510 0.034 0.000 1.019 25 N CA 1.419 54.446 53.050 -0.039 0.000 0.856 25 N CB -0.515 37.947 38.487 -0.042 0.000 0.993 25 N HN 0.458 nan 8.380 nan 0.000 0.426 26 S N 0.698 116.413 115.700 0.026 0.000 2.368 26 S HA -0.013 4.458 4.470 0.001 0.000 0.224 26 S C 1.666 176.478 174.600 0.352 0.000 1.029 26 S CA 0.636 58.928 58.200 0.153 0.000 0.988 26 S CB -0.248 63.037 63.200 0.142 0.000 0.838 26 S HN 0.201 nan 8.310 nan 0.000 0.462 27 F N 2.619 122.600 119.950 0.051 0.000 2.134 27 F HA 0.012 4.540 4.527 0.001 0.000 0.299 27 F C 2.178 178.118 175.800 0.233 0.000 1.097 27 F CA 0.301 58.353 58.000 0.087 0.000 1.264 27 F CB -1.321 37.530 39.000 -0.248 0.000 1.001 27 F HN 0.177 nan 8.300 nan 0.000 0.479 28 N N 0.530 119.424 118.700 0.324 0.000 2.443 28 N HA -0.162 4.579 4.740 0.001 0.000 0.184 28 N C 1.199 176.879 175.510 0.283 0.000 1.037 28 N CA 0.762 54.023 53.050 0.352 0.000 0.896 28 N CB -0.858 37.737 38.487 0.180 0.000 0.959 28 N HN 0.488 nan 8.380 nan 0.000 0.442 29 N N -0.028 118.816 118.700 0.240 0.000 2.512 29 N HA -0.056 4.685 4.740 0.001 0.000 0.183 29 N C 0.005 175.624 175.510 0.182 0.000 1.073 29 N CA -0.089 53.065 53.050 0.173 0.000 0.911 29 N CB 0.223 38.795 38.487 0.141 0.000 0.964 29 N HN 0.086 nan 8.380 nan 0.000 0.447 30 L N 1.051 122.432 121.223 0.264 0.000 2.275 30 L HA 0.284 4.625 4.340 0.001 0.000 0.288 30 L C -0.700 176.310 176.870 0.233 0.000 1.046 30 L CA -0.485 54.498 54.840 0.239 0.000 0.805 30 L CB 1.210 43.428 42.059 0.266 0.000 1.193 30 L HN -0.117 nan 8.230 nan 0.000 0.426 31 D N 4.038 124.521 120.400 0.139 0.000 2.168 31 D HA 0.612 5.253 4.640 0.001 0.000 0.246 31 D C -1.073 175.296 176.300 0.115 0.000 1.050 31 D CA -0.039 53.981 54.000 0.032 0.000 0.857 31 D CB 0.779 41.577 40.800 -0.002 0.000 1.169 31 D HN 0.359 nan 8.370 nan 0.000 0.453 32 F N 0.488 120.373 119.950 -0.109 0.000 2.713 32 F HA 0.373 4.901 4.527 0.001 0.000 0.311 32 F C -1.490 174.238 175.800 -0.119 0.000 1.141 32 F CA -1.251 56.680 58.000 -0.115 0.000 0.939 32 F CB 1.005 39.913 39.000 -0.152 0.000 1.325 32 F HN 0.076 nan 8.300 nan 0.000 0.453 33 D N 3.585 124.024 120.400 0.065 0.000 2.380 33 D HA 0.323 4.964 4.640 0.001 0.000 0.230 33 D C -1.650 174.693 176.300 0.072 0.000 1.154 33 D CA -2.449 51.534 54.000 -0.029 0.000 0.859 33 D CB 1.777 42.581 40.800 0.006 0.000 1.045 33 D HN 0.366 nan 8.370 nan 0.000 0.495 34 P HA -0.125 nan 4.420 nan 0.000 0.225 34 P C 0.967 178.303 177.300 0.060 0.000 1.148 34 P CA 0.631 63.767 63.100 0.059 0.000 0.779 34 P CB 0.256 31.915 31.700 -0.069 0.000 0.780 35 S N -0.999 114.717 115.700 0.027 0.000 2.528 35 S HA 0.095 4.566 4.470 0.001 0.000 0.219 35 S C 1.718 176.342 174.600 0.039 0.000 0.985 35 S CA 0.243 58.461 58.200 0.030 0.000 0.914 35 S CB -0.424 62.782 63.200 0.010 0.000 0.776 35 S HN 0.181 nan 8.310 nan 0.000 0.526 36 K N -0.237 120.192 120.400 0.048 0.000 2.370 36 K HA 0.412 4.733 4.320 0.001 0.000 0.194 36 K C -0.444 176.184 176.600 0.048 0.000 1.070 36 K CA 0.040 56.349 56.287 0.036 0.000 0.998 36 K CB 0.378 32.895 32.500 0.027 0.000 0.911 36 K HN 0.326 nan 8.250 nan 0.000 0.533 37 L N 1.001 122.275 121.223 0.085 0.000 2.482 37 L HA 0.369 4.709 4.340 0.001 0.000 0.263 37 L C -2.115 174.774 176.870 0.031 0.000 0.957 37 L CA -0.560 54.315 54.840 0.058 0.000 0.836 37 L CB 2.118 44.184 42.059 0.012 0.000 1.324 37 L HN -0.135 nan 8.230 nan 0.000 0.406 38 D N 3.803 124.180 120.400 -0.038 0.000 2.232 38 D HA 0.516 5.157 4.640 0.001 0.000 0.242 38 D C -0.916 175.130 176.300 -0.424 0.000 1.093 38 D CA 0.108 53.993 54.000 -0.192 0.000 0.845 38 D CB 2.338 42.978 40.800 -0.267 0.000 1.124 38 D HN 0.318 nan 8.370 nan 0.000 0.467 39 V N 2.911 122.602 119.914 -0.372 0.000 2.482 39 V HA 0.304 4.425 4.120 0.001 0.000 0.295 39 V C -0.076 175.880 176.094 -0.231 0.000 1.026 39 V CA -0.761 61.326 62.300 -0.355 0.000 0.856 39 V CB 1.974 33.508 31.823 -0.481 0.000 1.001 39 V HN 0.256 nan 8.190 nan 0.000 0.424 40 V N 5.218 124.926 119.914 -0.343 0.000 2.604 40 V HA 0.609 4.730 4.120 0.001 0.000 0.305 40 V C -0.310 175.587 176.094 -0.328 0.000 1.043 40 V CA -0.778 61.276 62.300 -0.411 0.000 0.888 40 V CB 2.149 33.508 31.823 -0.774 0.000 0.995 40 V HN 0.546 nan 8.190 nan 0.000 0.429 41 V N 4.350 123.996 119.914 -0.447 0.000 2.417 41 V HA 0.507 4.628 4.120 0.001 0.000 0.291 41 V C -0.901 174.758 176.094 -0.726 0.000 1.024 41 V CA -0.339 61.624 62.300 -0.562 0.000 0.861 41 V CB 1.520 32.986 31.823 -0.595 0.000 0.985 41 V HN 0.721 nan 8.190 nan 0.000 0.436 42 F N 7.033 126.716 119.950 -0.444 0.000 2.307 42 F HA 0.463 4.991 4.527 0.001 0.000 0.369 42 F C -1.962 173.687 175.800 -0.251 0.000 1.076 42 F CA -2.171 55.696 58.000 -0.223 0.000 1.149 42 F CB 1.444 40.386 39.000 -0.095 0.000 1.410 42 F HN 0.334 nan 8.300 nan 0.000 0.481 43 P HA 0.234 nan 4.420 nan 0.000 0.281 43 P C -0.262 177.214 177.300 0.293 0.000 1.281 43 P CA -0.327 62.896 63.100 0.206 0.000 0.811 43 P CB 1.776 33.593 31.700 0.195 0.000 1.154 44 V N 1.154 121.276 119.914 0.347 0.000 2.872 44 V HA -0.076 4.045 4.120 0.001 0.000 0.307 44 V C 2.364 178.551 176.094 0.155 0.000 1.072 44 V CA 1.061 63.464 62.300 0.171 0.000 1.148 44 V CB 0.100 31.935 31.823 0.020 0.000 0.954 44 V HN 0.839 nan 8.190 nan 0.000 0.490 45 S N 3.877 119.628 115.700 0.085 0.000 2.368 45 S HA -0.216 4.254 4.470 0.001 0.000 0.226 45 S C 1.660 176.323 174.600 0.104 0.000 1.044 45 S CA 1.907 60.159 58.200 0.087 0.000 1.062 45 S CB -0.991 62.220 63.200 0.018 0.000 0.931 45 S HN 1.156 nan 8.310 nan 0.000 0.440 46 V N -0.876 119.044 119.914 0.009 0.000 3.078 46 V HA 0.034 4.155 4.120 0.001 0.000 0.265 46 V C 1.851 178.017 176.094 0.119 0.000 1.122 46 V CA 1.704 64.012 62.300 0.012 0.000 1.141 46 V CB -1.611 30.162 31.823 -0.083 0.000 0.735 46 V HN 0.661 nan 8.190 nan 0.000 0.498 47 H N -2.533 116.630 119.070 0.155 0.000 2.575 47 H HA 0.159 4.715 4.556 0.001 0.000 0.267 47 H C 1.803 177.250 175.328 0.198 0.000 0.966 47 H CA 0.589 56.748 56.048 0.185 0.000 1.165 47 H CB 0.258 30.146 29.762 0.210 0.000 1.433 47 H HN 0.499 nan 8.280 nan 0.000 0.544 48 Y N 2.007 122.431 120.300 0.207 0.000 2.081 48 Y HA -0.335 4.216 4.550 0.001 0.000 0.280 48 Y C 2.175 178.140 175.900 0.109 0.000 1.163 48 Y CA 2.230 60.405 58.100 0.125 0.000 1.135 48 Y CB -0.198 38.309 38.460 0.079 0.000 0.970 48 Y HN 0.167 nan 8.280 nan 0.000 0.498 49 D N -1.414 119.153 120.400 0.278 0.000 2.104 49 D HA -0.281 4.360 4.640 0.001 0.000 0.194 49 D C 2.303 178.655 176.300 0.086 0.000 0.994 49 D CA 1.900 56.006 54.000 0.176 0.000 0.830 49 D CB -0.528 40.386 40.800 0.190 0.000 0.959 49 D HN 0.593 nan 8.370 nan 0.000 0.452 50 H N -0.958 118.127 119.070 0.025 0.000 2.290 50 H HA -0.122 4.435 4.556 0.001 0.000 0.298 50 H C 1.690 176.983 175.328 -0.057 0.000 1.087 50 H CA 1.872 57.916 56.048 -0.006 0.000 1.291 50 H CB -0.015 29.757 29.762 0.015 0.000 1.369 50 H HN 0.176 nan 8.280 nan 0.000 0.492 51 T N 0.469 114.957 114.554 -0.111 0.000 2.746 51 T HA -0.169 4.181 4.350 0.001 0.000 0.267 51 T C 2.084 176.611 174.700 -0.289 0.000 1.039 51 T CA 1.589 63.557 62.100 -0.220 0.000 1.142 51 T CB -0.250 68.536 68.868 -0.137 0.000 0.866 51 T HN 0.240 nan 8.240 nan 0.000 0.444 52 R N 2.065 122.338 120.500 -0.378 0.000 2.096 52 R HA -0.049 4.291 4.340 0.001 0.000 0.235 52 R C 2.174 178.380 176.300 -0.157 0.000 1.127 52 R CA 1.599 57.499 56.100 -0.332 0.000 0.968 52 R CB -0.274 29.770 30.300 -0.426 0.000 0.861 52 R HN 0.562 nan 8.270 nan 0.000 0.440 53 K N -0.507 119.821 120.400 -0.120 0.000 2.296 53 K HA -0.015 4.306 4.320 0.001 0.000 0.200 53 K C 1.820 178.367 176.600 -0.088 0.000 1.048 53 K CA 1.133 57.381 56.287 -0.066 0.000 0.966 53 K CB -0.122 32.367 32.500 -0.018 0.000 0.754 53 K HN 0.207 nan 8.250 nan 0.000 0.466 54 L N 1.115 122.241 121.223 -0.162 0.000 2.162 54 L HA 0.118 4.459 4.340 0.001 0.000 0.205 54 L C 1.052 177.854 176.870 -0.113 0.000 1.086 54 L CA 0.131 54.869 54.840 -0.171 0.000 0.778 54 L CB -0.088 41.787 42.059 -0.306 0.000 0.928 54 L HN 0.118 nan 8.230 nan 0.000 0.446 55 L N 0.590 121.743 121.223 -0.116 0.000 2.416 55 L HA 0.061 4.402 4.340 0.001 0.000 0.272 55 L C 0.436 177.351 176.870 0.076 0.000 1.161 55 L CA 0.009 54.817 54.840 -0.053 0.000 0.845 55 L CB 0.578 42.581 42.059 -0.094 0.000 1.119 55 L HN 0.197 nan 8.230 nan 0.000 0.464 56 Q N 0.746 120.672 119.800 0.210 0.000 2.454 56 Q HA -0.003 4.338 4.340 0.001 0.000 0.247 56 Q C 1.337 177.452 176.000 0.192 0.000 1.028 56 Q CA 0.246 56.162 55.803 0.189 0.000 0.910 56 Q CB 1.034 29.894 28.738 0.202 0.000 1.276 56 Q HN 0.831 nan 8.270 nan 0.000 0.489 57 S N 1.493 117.236 115.700 0.072 0.000 2.402 57 S HA -0.270 4.200 4.470 0.001 0.000 0.233 57 S C 1.481 176.081 174.600 0.000 0.000 1.030 57 S CA 1.712 59.934 58.200 0.037 0.000 1.003 57 S CB -0.322 62.877 63.200 -0.002 0.000 0.813 57 S HN 0.721 nan 8.310 nan 0.000 0.477 58 K N 0.399 120.722 120.400 -0.129 0.000 2.281 58 K HA -0.051 4.270 4.320 0.001 0.000 0.203 58 K C -0.215 176.280 176.600 -0.174 0.000 1.046 58 K CA 0.632 56.706 56.287 -0.356 0.000 0.938 58 K CB -0.599 31.332 32.500 -0.947 0.000 0.737 58 K HN 0.411 nan 8.250 nan 0.000 0.458 59 F N 2.439 122.459 119.950 0.117 0.000 2.420 59 F HA 0.192 4.720 4.527 0.001 0.000 0.352 59 F C 0.469 176.295 175.800 0.042 0.000 1.108 59 F CA -0.636 57.462 58.000 0.164 0.000 1.162 59 F CB 1.375 40.458 39.000 0.139 0.000 1.118 59 F HN -0.100 nan 8.300 nan 0.000 0.510 60 S N 1.124 116.918 115.700 0.157 0.000 2.652 60 S HA 0.675 5.145 4.470 0.001 0.000 0.270 60 S C 0.043 174.632 174.600 -0.019 0.000 1.243 60 S CA -0.757 57.502 58.200 0.098 0.000 0.999 60 S CB 1.320 64.606 63.200 0.144 0.000 0.973 60 S HN 0.694 nan 8.310 nan 0.000 0.544 61 T N -1.429 113.131 114.554 0.010 0.000 2.896 61 T HA 0.881 5.232 4.350 0.001 0.000 0.297 61 T C -0.167 174.543 174.700 0.016 0.000 1.108 61 T CA -0.766 61.264 62.100 -0.117 0.000 1.004 61 T CB 1.876 70.659 68.868 -0.142 0.000 1.159 61 T HN 0.836 nan 8.240 nan 0.000 0.499 62 G N 0.228 108.947 108.800 -0.135 0.000 2.606 62 G HA2 0.672 4.632 3.960 0.001 0.000 0.300 62 G HA3 0.672 4.632 3.960 0.001 0.000 0.300 62 G C -1.349 173.757 174.900 0.342 0.000 1.360 62 G CA -0.948 44.217 45.100 0.107 0.000 0.783 62 G HN 1.195 nan 8.290 nan 0.000 0.484 63 I N -2.480 118.344 120.570 0.423 0.000 2.750 63 I HA 0.519 4.690 4.170 0.001 0.000 0.308 63 I C 0.652 176.970 176.117 0.335 0.000 1.016 63 I CA -1.070 60.427 61.300 0.329 0.000 1.098 63 I CB 2.325 40.380 38.000 0.091 0.000 1.279 63 I HN 0.516 nan 8.210 nan 0.000 0.454 64 Q N 1.423 121.326 119.800 0.171 0.000 2.472 64 Q HA 0.093 4.434 4.340 0.001 0.000 0.208 64 Q C -0.340 175.633 176.000 -0.046 0.000 0.958 64 Q CA 0.614 56.419 55.803 0.003 0.000 0.932 64 Q CB -0.012 28.717 28.738 -0.015 0.000 1.007 64 Q HN 0.705 nan 8.270 nan 0.000 0.508 65 N N -1.440 117.253 118.700 -0.011 0.000 3.043 65 N HA 0.334 5.075 4.740 0.001 0.000 0.243 65 N C -2.251 173.246 175.510 -0.021 0.000 1.347 65 N CA -0.555 52.476 53.050 -0.032 0.000 0.896 65 N CB 1.795 40.249 38.487 -0.055 0.000 1.501 65 N HN -0.118 nan 8.380 nan 0.000 0.504 66 V N 0.439 120.333 119.914 -0.033 0.000 3.114 66 V HA 0.716 4.836 4.120 0.001 0.000 0.308 66 V C -0.540 175.524 176.094 -0.050 0.000 1.168 66 V CA -0.530 61.751 62.300 -0.033 0.000 1.015 66 V CB 2.002 33.808 31.823 -0.028 0.000 1.050 66 V HN 0.824 nan 8.190 nan 0.000 0.433 67 S N 2.472 118.146 115.700 -0.042 0.000 2.592 67 S HA 0.272 4.743 4.470 0.001 0.000 0.271 67 S C 0.930 175.443 174.600 -0.145 0.000 1.326 67 S CA 0.394 58.560 58.200 -0.057 0.000 1.024 67 S CB 0.868 64.075 63.200 0.010 0.000 0.921 67 S HN 0.904 nan 8.310 nan 0.000 0.527 68 K N 2.219 122.436 120.400 -0.304 0.000 2.426 68 K HA 0.151 4.472 4.320 0.001 0.000 0.193 68 K C -0.480 175.793 176.600 -0.546 0.000 1.028 68 K CA 0.217 56.243 56.287 -0.434 0.000 1.047 68 K CB -0.042 32.124 32.500 -0.558 0.000 0.821 68 K HN 0.413 nan 8.250 nan 0.000 0.513 69 F N 1.308 121.078 119.950 -0.299 0.000 2.450 69 F HA 0.493 5.020 4.527 0.001 0.000 0.328 69 F C 1.388 177.012 175.800 -0.293 0.000 1.068 69 F CA -0.743 56.970 58.000 -0.479 0.000 1.007 69 F CB 1.031 39.277 39.000 -1.257 0.000 1.251 69 F HN -0.007 nan 8.300 nan 0.000 0.492 70 G N 0.070 108.880 108.800 0.017 0.000 2.531 70 G HA2 0.197 4.158 3.960 0.001 0.000 0.253 70 G HA3 0.197 4.158 3.960 0.001 0.000 0.253 70 G C -0.614 174.368 174.900 0.137 0.000 1.439 70 G CA -0.969 44.167 45.100 0.060 0.000 1.056 70 G HN 0.669 nan 8.290 nan 0.000 0.555 71 N N -0.548 118.233 118.700 0.136 0.000 2.453 71 N HA 0.452 5.193 4.740 0.001 0.000 0.253 71 N C 0.430 176.081 175.510 0.236 0.000 1.252 71 N CA 1.003 54.146 53.050 0.156 0.000 0.917 71 N CB 0.735 39.274 38.487 0.086 0.000 1.117 71 N HN 0.904 nan 8.380 nan 0.000 0.442 72 G N -0.552 108.363 108.800 0.192 0.000 2.332 72 G HA2 -0.097 3.864 3.960 0.001 0.000 0.265 72 G HA3 -0.097 3.864 3.960 0.001 0.000 0.265 72 G C -1.258 173.508 174.900 -0.224 0.000 1.329 72 G CA -0.827 44.289 45.100 0.027 0.000 0.949 72 G HN 0.371 nan 8.290 nan 0.000 0.476 73 S N 0.977 116.301 115.700 -0.628 0.000 4.139 73 S HA 0.442 4.912 4.470 0.001 0.000 0.215 73 S C -1.115 172.884 174.600 -1.000 0.000 1.390 73 S CA 0.136 57.952 58.200 -0.640 0.000 0.885 73 S CB -0.686 62.220 63.200 -0.489 0.000 1.560 73 S HN 0.405 nan 8.310 nan 0.000 0.449 74 Y N 0.198 120.414 120.300 -0.140 0.000 2.535 74 Y HA 0.229 4.780 4.550 0.001 0.000 0.351 74 Y C 0.726 176.578 175.900 -0.079 0.000 1.050 74 Y CA -1.189 56.810 58.100 -0.167 0.000 1.168 74 Y CB -0.389 37.961 38.460 -0.183 0.000 1.116 74 Y HN 0.138 nan 8.280 nan 0.000 0.654 75 T N 1.334 115.881 114.554 -0.011 0.000 2.891 75 T HA 0.255 4.606 4.350 0.001 0.000 0.296 75 T C 1.325 176.039 174.700 0.023 0.000 1.025 75 T CA 1.943 64.041 62.100 -0.003 0.000 1.149 75 T CB 0.232 69.083 68.868 -0.029 0.000 1.007 75 T HN 1.051 nan 8.240 nan 0.000 0.528 76 G N 2.642 111.452 108.800 0.016 0.000 2.199 76 G HA2 -0.200 3.761 3.960 0.001 0.000 0.254 76 G HA3 -0.200 3.761 3.960 0.001 0.000 0.254 76 G C 0.025 174.934 174.900 0.015 0.000 0.982 76 G CA -0.179 44.925 45.100 0.007 0.000 0.632 76 G HN 0.639 nan 8.290 nan 0.000 0.529 77 E N -0.283 119.950 120.200 0.055 0.000 2.250 77 E HA 0.634 4.985 4.350 0.001 0.000 0.269 77 E C -0.167 176.461 176.600 0.046 0.000 1.018 77 E CA -0.610 55.828 56.400 0.062 0.000 0.873 77 E CB 2.137 31.917 29.700 0.133 0.000 1.134 77 E HN 0.232 nan 8.360 nan 0.000 0.403 78 V N 1.983 121.911 119.914 0.023 0.000 2.378 78 V HA 0.179 4.300 4.120 0.001 0.000 0.288 78 V C 0.306 176.404 176.094 0.007 0.000 1.016 78 V CA -0.730 61.575 62.300 0.008 0.000 0.840 78 V CB 1.333 33.145 31.823 -0.018 0.000 0.994 78 V HN 0.721 nan 8.190 nan 0.000 0.431 79 S N 4.121 119.831 115.700 0.018 0.000 2.614 79 S HA 0.547 5.018 4.470 0.001 0.000 0.265 79 S C 1.357 175.951 174.600 -0.010 0.000 1.303 79 S CA 0.109 58.316 58.200 0.011 0.000 1.000 79 S CB 1.715 64.936 63.200 0.035 0.000 0.935 79 S HN 1.030 nan 8.310 nan 0.000 0.551 80 A N 0.849 123.659 122.820 -0.016 0.000 2.015 80 A HA 0.007 4.328 4.320 0.001 0.000 0.219 80 A C 1.943 179.516 177.584 -0.018 0.000 1.163 80 A CA 1.407 53.430 52.037 -0.023 0.000 0.646 80 A CB -0.981 18.003 19.000 -0.027 0.000 0.806 80 A HN 0.878 nan 8.150 nan 0.000 0.448 81 E N 0.131 120.327 120.200 -0.007 0.000 2.077 81 E HA -0.104 4.246 4.350 0.001 0.000 0.193 81 E C 1.754 178.349 176.600 -0.008 0.000 0.989 81 E CA 1.145 57.544 56.400 -0.003 0.000 0.800 81 E CB -0.325 29.382 29.700 0.010 0.000 0.746 81 E HN 0.688 nan 8.360 nan 0.000 0.452 82 I N 0.426 120.991 120.570 -0.008 0.000 2.315 82 I HA -0.265 3.906 4.170 0.001 0.000 0.248 82 I C 2.233 178.326 176.117 -0.041 0.000 1.117 82 I CA 0.950 62.240 61.300 -0.017 0.000 1.404 82 I CB -0.259 37.734 38.000 -0.011 0.000 1.071 82 I HN 0.111 nan 8.210 nan 0.000 0.419 83 A N 0.744 123.532 122.820 -0.053 0.000 1.902 83 A HA -0.267 4.053 4.320 0.001 0.000 0.217 83 A C 2.390 179.934 177.584 -0.065 0.000 1.181 83 A CA 1.920 53.906 52.037 -0.085 0.000 0.623 83 A CB -0.524 18.432 19.000 -0.073 0.000 0.818 83 A HN 0.357 nan 8.150 nan 0.000 0.443 84 K N -0.317 120.059 120.400 -0.040 0.000 2.057 84 K HA -0.248 4.072 4.320 0.001 0.000 0.207 84 K C 1.728 178.317 176.600 -0.020 0.000 1.049 84 K CA 1.954 58.223 56.287 -0.029 0.000 0.931 84 K CB -0.290 32.197 32.500 -0.021 0.000 0.714 84 K HN 0.433 nan 8.250 nan 0.000 0.440 85 D N 0.341 120.731 120.400 -0.017 0.000 2.178 85 D HA -0.134 4.507 4.640 0.001 0.000 0.201 85 D C 1.638 177.936 176.300 -0.004 0.000 0.980 85 D CA 0.882 54.878 54.000 -0.007 0.000 0.842 85 D CB 0.097 40.894 40.800 -0.004 0.000 0.948 85 D HN 0.257 nan 8.370 nan 0.000 0.472 86 L N -0.221 120.991 121.223 -0.019 0.000 2.591 86 L HA 0.206 4.547 4.340 0.001 0.000 0.228 86 L C 0.264 177.142 176.870 0.013 0.000 1.133 86 L CA 0.175 55.009 54.840 -0.010 0.000 0.880 86 L CB -0.472 41.550 42.059 -0.062 0.000 1.033 86 L HN 0.129 nan 8.230 nan 0.000 0.450 87 N N -0.009 118.694 118.700 0.005 0.000 2.741 87 N HA -0.196 4.545 4.740 0.001 0.000 0.250 87 N C -0.041 175.495 175.510 0.042 0.000 1.115 87 N CA -0.043 53.022 53.050 0.025 0.000 0.724 87 N CB -0.972 37.546 38.487 0.051 0.000 1.090 87 N HN 0.267 nan 8.380 nan 0.000 0.558 88 I N 1.164 121.719 120.570 -0.025 0.000 2.436 88 I HA -0.039 4.131 4.170 0.001 0.000 0.289 88 I C 1.709 177.828 176.117 0.003 0.000 1.083 88 I CA 0.419 61.695 61.300 -0.041 0.000 1.372 88 I CB 0.938 38.776 38.000 -0.269 0.000 1.408 88 I HN 0.248 nan 8.210 nan 0.000 0.516 89 E N 5.835 126.067 120.200 0.053 0.000 2.112 89 E HA -0.080 4.271 4.350 0.001 0.000 0.190 89 E C -0.402 176.071 176.600 -0.211 0.000 0.979 89 E CA 0.995 57.341 56.400 -0.091 0.000 0.814 89 E CB 0.380 30.021 29.700 -0.098 0.000 0.762 89 E HN 0.554 nan 8.360 nan 0.000 0.460 90 Y N -0.684 119.689 120.300 0.121 0.000 2.562 90 Y HA 0.433 4.984 4.550 0.001 0.000 0.343 90 Y C -0.428 175.671 175.900 0.331 0.000 1.025 90 Y CA -1.198 57.049 58.100 0.245 0.000 1.082 90 Y CB 2.131 40.815 38.460 0.374 0.000 1.264 90 Y HN -0.176 nan 8.280 nan 0.000 0.478 91 V N -0.049 120.159 119.914 0.491 0.000 2.925 91 V HA 0.631 4.752 4.120 0.001 0.000 0.311 91 V C -0.928 175.253 176.094 0.146 0.000 1.104 91 V CA -1.150 61.332 62.300 0.302 0.000 0.954 91 V CB 1.912 33.806 31.823 0.117 0.000 1.022 91 V HN 0.676 nan 8.190 nan 0.000 0.427 92 I N 4.042 124.576 120.570 -0.061 0.000 2.385 92 I HA 0.561 4.732 4.170 0.001 0.000 0.294 92 I C -0.537 175.520 176.117 -0.101 0.000 0.988 92 I CA -0.410 60.761 61.300 -0.215 0.000 1.265 92 I CB 1.569 39.327 38.000 -0.404 0.000 1.388 92 I HN 0.532 nan 8.210 nan 0.000 0.480 93 I N 4.254 124.766 120.570 -0.097 0.000 2.582 93 I HA 0.407 4.578 4.170 0.001 0.000 0.292 93 I C 0.759 176.836 176.117 -0.067 0.000 1.066 93 I CA -0.510 60.740 61.300 -0.085 0.000 1.053 93 I CB 1.973 39.896 38.000 -0.128 0.000 1.241 93 I HN 0.834 nan 8.210 nan 0.000 0.421 94 G N 3.163 111.951 108.800 -0.020 0.000 2.143 94 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 94 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 94 G C 0.381 175.312 174.900 0.051 0.000 0.991 94 G CA -0.022 45.091 45.100 0.021 0.000 0.689 94 G HN 0.823 nan 8.290 nan 0.000 0.522 95 H N 0.099 119.146 119.070 -0.039 0.000 2.972 95 H HA 0.130 4.687 4.556 0.001 0.000 0.343 95 H C 1.890 177.206 175.328 -0.020 0.000 1.054 95 H CA 0.844 56.867 56.048 -0.041 0.000 1.412 95 H CB 0.076 29.772 29.762 -0.109 0.000 1.385 95 H HN 0.491 nan 8.280 nan 0.000 0.600 96 F N 3.299 123.061 119.950 -0.313 0.000 2.250 96 F HA -0.121 4.407 4.527 0.001 0.000 0.301 96 F C 1.771 177.566 175.800 -0.009 0.000 1.077 96 F CA 1.152 59.061 58.000 -0.152 0.000 1.348 96 F CB -0.341 38.511 39.000 -0.246 0.000 1.040 96 F HN 0.530 nan 8.300 nan 0.000 0.509 97 E N 0.390 120.235 120.200 -0.591 0.000 2.204 97 E HA -0.098 4.253 4.350 0.001 0.000 0.194 97 E C 2.196 178.795 176.600 -0.001 0.000 0.989 97 E CA 0.814 56.975 56.400 -0.397 0.000 0.824 97 E CB -0.107 29.442 29.700 -0.253 0.000 0.756 97 E HN 0.487 nan 8.360 nan 0.000 0.477 98 R N 0.211 120.782 120.500 0.119 0.000 2.127 98 R HA 0.081 4.421 4.340 0.001 0.000 0.217 98 R C 2.171 178.568 176.300 0.161 0.000 1.074 98 R CA 0.440 56.708 56.100 0.280 0.000 0.991 98 R CB 0.003 30.430 30.300 0.211 0.000 0.895 98 R HN 0.068 nan 8.270 nan 0.000 0.450 99 R N 0.775 121.313 120.500 0.064 0.000 2.090 99 R HA -0.067 4.273 4.340 0.001 0.000 0.228 99 R C 2.251 178.510 176.300 -0.069 0.000 1.110 99 R CA 1.092 57.212 56.100 0.035 0.000 0.973 99 R CB -0.057 30.276 30.300 0.055 0.000 0.869 99 R HN 0.100 nan 8.270 nan 0.000 0.440 100 K N 0.026 120.321 120.400 -0.175 0.000 2.021 100 K HA -0.105 4.216 4.320 0.001 0.000 0.205 100 K C 1.387 177.678 176.600 -0.515 0.000 1.047 100 K CA 1.258 57.320 56.287 -0.375 0.000 0.943 100 K CB 0.050 32.218 32.500 -0.554 0.000 0.725 100 K HN 0.079 nan 8.250 nan 0.000 0.439 101 Y N -1.054 119.023 120.300 -0.371 0.000 2.490 101 Y HA 0.095 4.645 4.550 0.001 0.000 0.285 101 Y C 0.735 176.059 175.900 -0.960 0.000 1.117 101 Y CA 0.315 57.981 58.100 -0.724 0.000 1.262 101 Y CB 0.390 38.256 38.460 -0.989 0.000 1.043 101 Y HN -0.005 nan 8.280 nan 0.000 0.553 102 F N -1.485 118.535 119.950 0.115 0.000 2.805 102 F HA 0.298 4.826 4.527 0.002 0.000 0.317 102 F C -0.161 175.829 175.800 0.316 0.000 1.146 102 F CA -1.199 56.940 58.000 0.232 0.000 1.265 102 F CB -0.998 38.099 39.000 0.161 0.000 0.992 102 F HN 0.023 nan 8.300 nan 0.000 0.511 103 H N -0.660 118.474 119.070 0.107 0.000 2.731 103 H HA -0.262 4.294 4.556 0.001 0.000 0.305 103 H C 0.593 175.975 175.328 0.091 0.000 1.132 103 H CA 0.621 56.718 56.048 0.081 0.000 1.148 103 H CB -1.732 28.078 29.762 0.081 0.000 1.379 103 H HN 0.553 nan 8.280 nan 0.000 0.398 104 E N 1.516 121.828 120.200 0.187 0.000 2.344 104 E HA 0.245 4.596 4.350 0.001 0.000 0.270 104 E C 0.683 177.341 176.600 0.095 0.000 1.021 104 E CA 0.300 56.780 56.400 0.133 0.000 0.887 104 E CB 0.707 30.479 29.700 0.120 0.000 0.997 104 E HN 0.458 nan 8.360 nan 0.000 0.429 105 T N 1.094 115.693 114.554 0.076 0.000 2.937 105 T HA 0.198 4.548 4.350 0.001 0.000 0.283 105 T C 0.697 175.433 174.700 0.060 0.000 1.012 105 T CA -0.841 61.298 62.100 0.065 0.000 0.997 105 T CB 1.208 70.111 68.868 0.057 0.000 1.136 105 T HN 0.344 nan 8.240 nan 0.000 0.551 106 D N 0.088 120.529 120.400 0.067 0.000 2.149 106 D HA -0.109 4.532 4.640 0.001 0.000 0.198 106 D C 1.795 178.136 176.300 0.069 0.000 0.990 106 D CA 1.381 55.432 54.000 0.086 0.000 0.839 106 D CB -0.094 40.752 40.800 0.077 0.000 0.948 106 D HN 0.784 nan 8.370 nan 0.000 0.460 107 E N 1.065 121.288 120.200 0.039 0.000 2.106 107 E HA -0.139 4.212 4.350 0.001 0.000 0.192 107 E C 1.373 177.965 176.600 -0.012 0.000 0.984 107 E CA 1.124 57.534 56.400 0.016 0.000 0.806 107 E CB -0.025 29.678 29.700 0.006 0.000 0.750 107 E HN 0.106 nan 8.360 nan 0.000 0.458 108 D N -0.365 120.025 120.400 -0.017 0.000 2.117 108 D HA -0.131 4.510 4.640 0.001 0.000 0.197 108 D C 2.023 178.290 176.300 -0.056 0.000 0.987 108 D CA 1.262 55.225 54.000 -0.061 0.000 0.829 108 D CB -0.302 40.476 40.800 -0.036 0.000 0.961 108 D HN 0.124 nan 8.370 nan 0.000 0.460 109 V N 1.325 121.231 119.914 -0.014 0.000 2.287 109 V HA -0.266 3.855 4.120 0.001 0.000 0.248 109 V C 2.624 178.699 176.094 -0.032 0.000 1.053 109 V CA 1.942 64.224 62.300 -0.030 0.000 1.027 109 V CB -0.502 31.327 31.823 0.011 0.000 0.646 109 V HN 0.176 nan 8.190 nan 0.000 0.447 110 R N 0.293 120.814 120.500 0.034 0.000 2.083 110 R HA -0.227 4.114 4.340 0.001 0.000 0.237 110 R C 2.216 178.510 176.300 -0.011 0.000 1.137 110 R CA 2.278 58.412 56.100 0.057 0.000 0.951 110 R CB -0.341 30.002 30.300 0.071 0.000 0.851 110 R HN 0.616 nan 8.270 nan 0.000 0.434 111 E N 0.210 120.379 120.200 -0.052 0.000 2.110 111 E HA -0.169 4.181 4.350 0.001 0.000 0.193 111 E C 2.034 178.568 176.600 -0.109 0.000 0.988 111 E CA 1.422 57.765 56.400 -0.094 0.000 0.804 111 E CB 0.092 29.699 29.700 -0.155 0.000 0.745 111 E HN 0.407 nan 8.360 nan 0.000 0.458 112 K N 0.350 120.682 120.400 -0.113 0.000 2.103 112 K HA -0.118 4.203 4.320 0.001 0.000 0.204 112 K C 2.161 178.709 176.600 -0.087 0.000 1.052 112 K CA 0.574 56.796 56.287 -0.109 0.000 0.945 112 K CB -0.080 32.357 32.500 -0.105 0.000 0.722 112 K HN 0.037 nan 8.250 nan 0.000 0.443 113 L N 1.810 122.982 121.223 -0.086 0.000 2.056 113 L HA -0.180 4.161 4.340 0.001 0.000 0.207 113 L C 2.453 179.291 176.870 -0.052 0.000 1.078 113 L CA 1.718 56.508 54.840 -0.083 0.000 0.749 113 L CB -0.527 41.474 42.059 -0.097 0.000 0.901 113 L HN 0.170 nan 8.230 nan 0.000 0.433 114 Q N -0.825 118.952 119.800 -0.039 0.000 2.084 114 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 114 Q C 2.116 178.094 176.000 -0.037 0.000 0.978 114 Q CA 1.877 57.662 55.803 -0.030 0.000 0.844 114 Q CB -0.200 28.524 28.738 -0.024 0.000 0.898 114 Q HN 0.649 nan 8.270 nan 0.000 0.426 115 A N -0.120 122.670 122.820 -0.049 0.000 1.898 115 A HA -0.153 4.168 4.320 0.001 0.000 0.216 115 A C 2.236 179.797 177.584 -0.039 0.000 1.181 115 A CA 1.696 53.705 52.037 -0.046 0.000 0.620 115 A CB -0.578 18.384 19.000 -0.063 0.000 0.819 115 A HN 0.421 nan 8.150 nan 0.000 0.442 116 S N -0.202 115.472 115.700 -0.044 0.000 2.348 116 S HA -0.113 4.358 4.470 0.001 0.000 0.221 116 S C 1.784 176.363 174.600 -0.036 0.000 1.033 116 S CA 1.475 59.653 58.200 -0.037 0.000 1.010 116 S CB -0.400 62.778 63.200 -0.037 0.000 0.891 116 S HN 0.352 nan 8.310 nan 0.000 0.442 117 L N 2.026 123.226 121.223 -0.039 0.000 2.046 117 L HA -0.033 4.308 4.340 0.001 0.000 0.208 117 L C 2.306 179.158 176.870 -0.030 0.000 1.077 117 L CA 1.639 56.456 54.840 -0.038 0.000 0.747 117 L CB -0.837 41.197 42.059 -0.042 0.000 0.896 117 L HN 0.277 nan 8.230 nan 0.000 0.432 118 K N -0.506 119.879 120.400 -0.025 0.000 2.152 118 K HA -0.146 4.175 4.320 0.001 0.000 0.206 118 K C 0.944 177.535 176.600 -0.017 0.000 1.048 118 K CA 1.303 57.579 56.287 -0.018 0.000 0.933 118 K CB 0.002 32.493 32.500 -0.015 0.000 0.721 118 K HN 0.378 nan 8.250 nan 0.000 0.447 119 N N 1.361 120.048 118.700 -0.021 0.000 2.320 119 N HA 0.028 4.769 4.740 0.001 0.000 0.237 119 N C -0.889 174.605 175.510 -0.026 0.000 1.129 119 N CA 0.121 53.159 53.050 -0.020 0.000 0.854 119 N CB 0.401 38.876 38.487 -0.019 0.000 1.083 119 N HN 0.218 nan 8.380 nan 0.000 0.504 120 N N 0.102 118.784 118.700 -0.029 0.000 2.714 120 N HA -0.176 4.565 4.740 0.001 0.000 0.250 120 N C -0.884 174.592 175.510 -0.056 0.000 1.117 120 N CA 0.609 53.636 53.050 -0.037 0.000 0.719 120 N CB -1.324 37.145 38.487 -0.030 0.000 1.081 120 N HN 0.362 nan 8.380 nan 0.000 0.557 121 L N -0.262 120.928 121.223 -0.054 0.000 2.379 121 L HA 0.392 4.733 4.340 0.001 0.000 0.269 121 L C 0.766 177.587 176.870 -0.081 0.000 1.084 121 L CA -0.645 54.153 54.840 -0.070 0.000 0.802 121 L CB 1.095 43.134 42.059 -0.034 0.000 1.175 121 L HN 0.018 nan 8.230 nan 0.000 0.448 122 K N 1.457 121.771 120.400 -0.143 0.000 2.156 122 K HA 0.676 4.997 4.320 0.001 0.000 0.271 122 K C -0.670 175.991 176.600 0.100 0.000 0.995 122 K CA -0.504 55.728 56.287 -0.091 0.000 0.890 122 K CB 1.878 34.179 32.500 -0.331 0.000 1.073 122 K HN 0.668 nan 8.250 nan 0.000 0.454 123 A N 2.295 125.176 122.820 0.102 0.000 2.318 123 A HA 0.452 4.773 4.320 0.001 0.000 0.324 123 A C -0.665 176.962 177.584 0.071 0.000 1.170 123 A CA -0.721 51.370 52.037 0.091 0.000 0.810 123 A CB 1.069 20.054 19.000 -0.025 0.000 1.198 123 A HN 0.453 nan 8.150 nan 0.000 0.484 124 V N 3.945 123.896 119.914 0.062 0.000 2.277 124 V HA 0.251 4.372 4.120 0.001 0.000 0.269 124 V C -0.287 175.741 176.094 -0.110 0.000 1.036 124 V CA -0.309 61.963 62.300 -0.046 0.000 0.821 124 V CB 0.852 32.646 31.823 -0.049 0.000 1.052 124 V HN 0.604 nan 8.190 nan 0.000 0.462 125 V N 4.390 124.225 119.914 -0.132 0.000 2.383 125 V HA 0.335 4.455 4.120 0.001 0.000 0.275 125 V C 0.274 176.326 176.094 -0.070 0.000 1.036 125 V CA -0.453 61.734 62.300 -0.188 0.000 0.889 125 V CB 1.149 32.682 31.823 -0.484 0.000 0.985 125 V HN 0.879 nan 8.190 nan 0.000 0.459 126 C N 6.100 125.356 119.300 -0.074 0.000 2.370 126 C HA 0.945 5.406 4.460 0.001 0.000 0.354 126 C C -0.108 174.926 174.990 0.073 0.000 1.218 126 C CA -0.696 58.242 59.018 -0.134 0.000 2.154 126 C CB 0.004 27.648 27.740 -0.159 0.000 2.391 126 C HN 0.897 nan 8.230 nan 0.000 0.540 127 F N -0.840 119.125 119.950 0.024 0.000 2.817 127 F HA 0.892 5.420 4.527 0.001 0.000 0.317 127 F C -0.226 175.606 175.800 0.053 0.000 1.168 127 F CA -0.389 57.657 58.000 0.077 0.000 0.911 127 F CB 1.097 40.202 39.000 0.175 0.000 1.337 127 F HN 1.053 nan 8.300 nan 0.000 0.464 128 G N 0.601 109.588 108.800 0.311 0.000 2.368 128 G HA2 0.442 4.403 3.960 0.001 0.000 0.303 128 G HA3 0.442 4.403 3.960 0.001 0.000 0.303 128 G C -2.159 172.840 174.900 0.166 0.000 1.590 128 G CA -0.732 44.484 45.100 0.194 0.000 0.938 128 G HN 1.012 nan 8.290 nan 0.000 0.675 129 E N 0.428 120.761 120.200 0.221 0.000 2.319 129 E HA 0.640 4.991 4.350 0.001 0.000 0.268 129 E C 0.651 177.303 176.600 0.088 0.000 1.050 129 E CA -0.005 56.482 56.400 0.147 0.000 0.878 129 E CB 1.425 31.220 29.700 0.159 0.000 1.066 129 E HN 0.988 nan 8.360 nan 0.000 0.406 130 S N 1.870 117.604 115.700 0.056 0.000 2.681 130 S HA 0.135 4.606 4.470 0.001 0.000 0.270 130 S C 1.172 175.808 174.600 0.060 0.000 1.209 130 S CA -0.500 57.721 58.200 0.034 0.000 0.988 130 S CB 0.740 63.949 63.200 0.014 0.000 1.006 130 S HN 0.558 nan 8.310 nan 0.000 0.558 131 L N 0.853 122.116 121.223 0.067 0.000 2.017 131 L HA -0.015 4.326 4.340 0.001 0.000 0.208 131 L C 2.559 179.433 176.870 0.007 0.000 1.073 131 L CA 2.410 57.290 54.840 0.066 0.000 0.745 131 L CB -1.245 40.863 42.059 0.083 0.000 0.894 131 L HN 1.018 nan 8.230 nan 0.000 0.432 132 E N -1.131 119.074 120.200 0.009 0.000 2.110 132 E HA -0.263 4.088 4.350 0.001 0.000 0.193 132 E C 2.095 178.690 176.600 -0.007 0.000 0.988 132 E CA 1.294 57.693 56.400 -0.002 0.000 0.804 132 E CB -0.112 29.589 29.700 0.002 0.000 0.745 132 E HN 0.700 nan 8.360 nan 0.000 0.458 133 Q N -0.124 119.677 119.800 0.002 0.000 2.167 133 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 133 Q C 2.241 178.234 176.000 -0.013 0.000 0.970 133 Q CA 1.021 56.826 55.803 0.003 0.000 0.855 133 Q CB -0.092 28.660 28.738 0.023 0.000 0.911 133 Q HN 0.166 nan 8.270 nan 0.000 0.438 134 R N 0.863 121.343 120.500 -0.034 0.000 2.066 134 R HA -0.119 4.222 4.340 0.001 0.000 0.232 134 R C 1.783 178.028 176.300 -0.092 0.000 1.131 134 R CA 1.042 57.087 56.100 -0.092 0.000 0.955 134 R CB 0.179 30.353 30.300 -0.210 0.000 0.851 134 R HN 0.150 nan 8.270 nan 0.000 0.432 135 E N 0.389 120.543 120.200 -0.075 0.000 2.333 135 E HA -0.181 4.169 4.350 0.001 0.000 0.198 135 E C 1.606 178.182 176.600 -0.040 0.000 1.007 135 E CA 0.796 57.161 56.400 -0.058 0.000 0.845 135 E CB 0.098 29.775 29.700 -0.039 0.000 0.766 135 E HN 0.404 nan 8.360 nan 0.000 0.507 136 Q N 0.120 119.901 119.800 -0.032 0.000 2.403 136 Q HA 0.012 4.353 4.340 0.001 0.000 0.203 136 Q C 0.049 176.035 176.000 -0.024 0.000 0.932 136 Q CA -0.074 55.716 55.803 -0.022 0.000 0.945 136 Q CB 0.019 28.748 28.738 -0.013 0.000 1.045 136 Q HN 0.208 nan 8.270 nan 0.000 0.511 137 N N 0.506 119.186 118.700 -0.034 0.000 2.754 137 N HA -0.167 4.573 4.740 0.001 0.000 0.248 137 N C -0.503 174.994 175.510 -0.022 0.000 1.093 137 N CA 0.773 53.804 53.050 -0.032 0.000 0.699 137 N CB -0.553 37.917 38.487 -0.028 0.000 1.016 137 N HN 0.167 nan 8.380 nan 0.000 0.552 138 K N -1.513 118.878 120.400 -0.015 0.000 2.478 138 K HA 0.214 4.535 4.320 0.001 0.000 0.205 138 K C 1.162 177.766 176.600 0.008 0.000 1.033 138 K CA 0.173 56.457 56.287 -0.005 0.000 1.091 138 K CB 0.476 32.975 32.500 -0.002 0.000 0.844 138 K HN 0.156 nan 8.250 nan 0.000 0.507 139 T N 2.072 116.631 114.554 0.008 0.000 2.607 139 T HA -0.157 4.194 4.350 0.001 0.000 0.267 139 T C 1.727 176.450 174.700 0.037 0.000 1.049 139 T CA 1.232 63.356 62.100 0.040 0.000 1.162 139 T CB -0.025 68.863 68.868 0.033 0.000 0.863 139 T HN 0.122 nan 8.240 nan 0.000 0.424 140 I N 1.213 121.786 120.570 0.005 0.000 2.286 140 I HA -0.092 4.079 4.170 0.001 0.000 0.248 140 I C 2.525 178.633 176.117 -0.014 0.000 1.115 140 I CA 1.196 62.490 61.300 -0.012 0.000 1.392 140 I CB -1.251 36.735 38.000 -0.024 0.000 1.065 140 I HN 0.438 nan 8.210 nan 0.000 0.418 141 E N 1.178 121.372 120.200 -0.009 0.000 2.031 141 E HA -0.180 4.171 4.350 0.001 0.000 0.193 141 E C 2.370 178.964 176.600 -0.009 0.000 0.994 141 E CA 1.661 58.053 56.400 -0.014 0.000 0.800 141 E CB 0.172 29.866 29.700 -0.010 0.000 0.752 141 E HN 0.217 nan 8.360 nan 0.000 0.447 142 V N 1.771 121.694 119.914 0.015 0.000 2.287 142 V HA -0.287 3.834 4.120 0.001 0.000 0.248 142 V C 2.484 178.599 176.094 0.035 0.000 1.053 142 V CA 1.419 63.740 62.300 0.034 0.000 1.027 142 V CB -0.445 31.418 31.823 0.066 0.000 0.646 142 V HN 0.382 nan 8.190 nan 0.000 0.447 143 I N 0.251 120.853 120.570 0.053 0.000 2.163 143 I HA -0.229 3.941 4.170 0.001 0.000 0.243 143 I C 2.574 178.615 176.117 -0.126 0.000 1.085 143 I CA 2.101 63.421 61.300 0.033 0.000 1.347 143 I CB -1.810 36.235 38.000 0.075 0.000 1.044 143 I HN 0.347 nan 8.210 nan 0.000 0.408 144 T N 0.816 115.309 114.554 -0.102 0.000 2.684 144 T HA -0.254 4.097 4.350 0.001 0.000 0.267 144 T C 1.982 176.585 174.700 -0.161 0.000 1.036 144 T CA 1.844 63.859 62.100 -0.140 0.000 1.148 144 T CB -0.203 68.609 68.868 -0.093 0.000 0.863 144 T HN 0.322 nan 8.240 nan 0.000 0.436 145 K N 0.698 121.035 120.400 -0.106 0.000 2.057 145 K HA -0.121 4.200 4.320 0.001 0.000 0.207 145 K C 2.446 178.976 176.600 -0.116 0.000 1.049 145 K CA 1.249 57.480 56.287 -0.092 0.000 0.931 145 K CB -0.071 32.403 32.500 -0.042 0.000 0.714 145 K HN 0.397 nan 8.250 nan 0.000 0.440 146 Q N 0.028 119.765 119.800 -0.104 0.000 2.084 146 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 146 Q C 2.150 177.993 176.000 -0.262 0.000 0.978 146 Q CA 1.597 57.357 55.803 -0.071 0.000 0.844 146 Q CB 0.061 28.825 28.738 0.042 0.000 0.898 146 Q HN 0.166 nan 8.270 nan 0.000 0.426 147 V N 1.305 120.890 119.914 -0.549 0.000 2.358 147 V HA -0.221 3.900 4.120 0.001 0.000 0.246 147 V C 1.990 177.512 176.094 -0.952 0.000 1.047 147 V CA 1.608 63.321 62.300 -0.980 0.000 1.035 147 V CB -0.393 30.967 31.823 -0.771 0.000 0.658 147 V HN 0.274 nan 8.190 nan 0.000 0.452 148 K N 0.291 120.389 120.400 -0.505 0.000 2.360 148 K HA -0.069 4.252 4.320 0.001 0.000 0.201 148 K C 2.138 178.560 176.600 -0.298 0.000 1.046 148 K CA 1.151 57.227 56.287 -0.352 0.000 0.945 148 K CB -0.293 32.082 32.500 -0.207 0.000 0.750 148 K HN 0.489 nan 8.250 nan 0.000 0.464 149 A N 0.898 123.551 122.820 -0.278 0.000 2.067 149 A HA -0.128 4.193 4.320 0.001 0.000 0.219 149 A C 1.593 179.165 177.584 -0.020 0.000 1.158 149 A CA 1.238 53.218 52.037 -0.095 0.000 0.661 149 A CB -0.347 18.664 19.000 0.018 0.000 0.801 149 A HN 0.493 nan 8.150 nan 0.000 0.452 150 F N -5.003 114.913 119.950 -0.056 0.000 2.912 150 F HA 0.330 4.857 4.527 0.001 0.000 0.357 150 F C 1.186 176.957 175.800 -0.048 0.000 1.003 150 F CA 0.094 58.065 58.000 -0.048 0.000 1.132 150 F CB -0.184 38.792 39.000 -0.040 0.000 1.055 150 F HN -0.121 nan 8.300 nan 0.000 0.572 151 V N 3.246 122.830 119.914 -0.551 0.000 2.453 151 V HA -0.287 3.834 4.120 0.001 0.000 0.252 151 V C 2.222 178.300 176.094 -0.026 0.000 1.068 151 V CA 2.939 65.092 62.300 -0.246 0.000 1.070 151 V CB -0.598 31.023 31.823 -0.336 0.000 0.664 151 V HN 0.645 nan 8.190 nan 0.000 0.461 152 D N -0.848 119.531 120.400 -0.034 0.000 2.310 152 D HA -0.179 4.461 4.640 0.001 0.000 0.212 152 D C 1.903 178.219 176.300 0.026 0.000 0.965 152 D CA 0.988 54.996 54.000 0.013 0.000 0.879 152 D CB -0.282 40.516 40.800 -0.005 0.000 0.921 152 D HN 0.514 nan 8.370 nan 0.000 0.510 153 L N 0.414 121.655 121.223 0.031 0.000 2.395 153 L HA 0.116 4.457 4.340 0.001 0.000 0.218 153 L C 1.208 178.059 176.870 -0.033 0.000 1.130 153 L CA 0.083 54.934 54.840 0.017 0.000 0.826 153 L CB -0.156 41.929 42.059 0.042 0.000 0.941 153 L HN -0.079 nan 8.230 nan 0.000 0.451 154 I N 1.237 121.756 120.570 -0.085 0.000 2.517 154 I HA -0.080 4.091 4.170 0.001 0.000 0.285 154 I C 0.740 176.670 176.117 -0.310 0.000 1.106 154 I CA 0.030 61.138 61.300 -0.320 0.000 1.402 154 I CB 0.783 38.381 38.000 -0.670 0.000 1.399 154 I HN 0.185 nan 8.210 nan 0.000 0.535 155 D N 3.679 123.938 120.400 -0.235 0.000 2.615 155 D HA -0.037 4.604 4.640 0.001 0.000 0.259 155 D C 0.606 176.901 176.300 -0.009 0.000 0.999 155 D CA 0.046 54.013 54.000 -0.055 0.000 0.938 155 D CB 0.078 40.868 40.800 -0.016 0.000 1.121 155 D HN 0.317 nan 8.370 nan 0.000 0.487 156 N N 0.040 118.685 118.700 -0.092 0.000 2.469 156 N HA 0.100 4.841 4.740 0.001 0.000 0.253 156 N C -0.964 174.504 175.510 -0.070 0.000 0.970 156 N CA -0.521 52.539 53.050 0.017 0.000 0.940 156 N CB 0.642 39.138 38.487 0.016 0.000 1.128 156 N HN -0.037 nan 8.380 nan 0.000 0.503 157 F N 1.129 121.106 119.950 0.045 0.000 2.795 157 F HA 0.120 4.647 4.527 0.001 0.000 0.303 157 F C 1.316 177.153 175.800 0.062 0.000 1.186 157 F CA 0.111 58.142 58.000 0.053 0.000 1.415 157 F CB 0.317 39.344 39.000 0.046 0.000 1.106 157 F HN 0.416 nan 8.300 nan 0.000 0.558 158 D N -1.170 119.322 120.400 0.153 0.000 2.392 158 D HA 0.020 4.661 4.640 0.001 0.000 0.206 158 D C 1.225 177.595 176.300 0.116 0.000 1.046 158 D CA 0.476 54.561 54.000 0.141 0.000 0.865 158 D CB -0.142 40.736 40.800 0.130 0.000 0.969 158 D HN 0.372 nan 8.370 nan 0.000 0.509 159 N N -0.081 118.652 118.700 0.054 0.000 2.336 159 N HA 0.056 4.797 4.740 0.001 0.000 0.189 159 N C -0.343 175.178 175.510 0.018 0.000 1.113 159 N CA 0.025 53.095 53.050 0.033 0.000 0.858 159 N CB 1.561 40.040 38.487 -0.014 0.000 0.970 159 N HN -0.143 nan 8.380 nan 0.000 0.471 160 V N 1.902 121.807 119.914 -0.014 0.000 2.531 160 V HA 0.401 4.522 4.120 0.001 0.000 0.301 160 V C -0.831 175.256 176.094 -0.011 0.000 1.034 160 V CA -0.700 61.583 62.300 -0.028 0.000 0.865 160 V CB 1.858 33.629 31.823 -0.087 0.000 0.995 160 V HN -0.023 nan 8.190 nan 0.000 0.424 161 I N 5.561 126.098 120.570 -0.056 0.000 2.406 161 I HA 0.446 4.617 4.170 0.001 0.000 0.290 161 I C -0.117 175.951 176.117 -0.081 0.000 0.999 161 I CA -0.089 61.121 61.300 -0.150 0.000 1.124 161 I CB 1.642 39.327 38.000 -0.525 0.000 1.289 161 I HN 0.365 nan 8.210 nan 0.000 0.441 162 L N 6.085 127.321 121.223 0.021 0.000 2.375 162 L HA 0.642 4.983 4.340 0.001 0.000 0.271 162 L C -0.539 176.300 176.870 -0.051 0.000 1.107 162 L CA -0.880 54.038 54.840 0.130 0.000 0.806 162 L CB 1.112 43.383 42.059 0.355 0.000 1.146 162 L HN 0.237 nan 8.230 nan 0.000 0.447 163 V N 2.122 121.905 119.914 -0.219 0.000 2.482 163 V HA 0.191 4.312 4.120 0.001 0.000 0.295 163 V C -0.988 174.687 176.094 -0.699 0.000 1.026 163 V CA -0.638 61.464 62.300 -0.331 0.000 0.856 163 V CB 1.564 33.239 31.823 -0.246 0.000 1.001 163 V HN 0.464 nan 8.190 nan 0.000 0.424 164 Y N 4.184 124.104 120.300 -0.633 0.000 2.350 164 Y HA 0.490 5.041 4.550 0.001 0.000 0.340 164 Y C 0.315 175.980 175.900 -0.392 0.000 1.006 164 Y CA -0.704 57.021 58.100 -0.625 0.000 1.166 164 Y CB 1.000 39.261 38.460 -0.332 0.000 1.168 164 Y HN 0.689 nan 8.280 nan 0.000 0.502 165 E N 9.053 128.686 120.200 -0.945 0.000 2.101 165 E HA 0.223 4.573 4.350 0.001 0.000 0.260 165 E C -2.629 173.383 176.600 -0.979 0.000 0.897 165 E CA -2.274 53.606 56.400 -0.865 0.000 0.744 165 E CB 1.006 30.359 29.700 -0.579 0.000 1.140 165 E HN 0.466 nan 8.360 nan 0.000 0.419 166 P HA 0.045 nan 4.420 nan 0.000 0.268 166 P C 0.759 177.768 177.300 -0.485 0.000 1.541 166 P CA 0.012 62.783 63.100 -0.549 0.000 1.093 166 P CB 0.347 31.878 31.700 -0.283 0.000 1.551 167 L N 2.709 123.716 121.223 -0.360 0.000 2.081 167 L HA -0.214 4.127 4.340 0.001 0.000 0.212 167 L C 2.410 179.120 176.870 -0.267 0.000 1.080 167 L CA 1.736 56.328 54.840 -0.413 0.000 0.754 167 L CB -1.239 40.639 42.059 -0.301 0.000 0.893 167 L HN 0.250 nan 8.230 nan 0.000 0.433 168 F N 0.497 120.351 119.950 -0.161 0.000 2.408 168 F HA 0.030 4.558 4.527 0.001 0.000 0.300 168 F C 1.754 177.505 175.800 -0.082 0.000 1.090 168 F CA 0.660 58.605 58.000 -0.093 0.000 1.427 168 F CB -0.727 38.249 39.000 -0.040 0.000 1.070 168 F HN -0.054 nan 8.300 nan 0.000 0.549 169 A N 0.684 122.866 122.820 -1.063 0.000 2.574 169 A HA 0.499 4.820 4.320 0.001 0.000 0.283 169 A C 0.252 177.572 177.584 -0.440 0.000 1.270 169 A CA -0.371 51.192 52.037 -0.790 0.000 0.945 169 A CB -0.822 17.573 19.000 -1.008 0.000 1.127 169 A HN 0.373 nan 8.150 nan 0.000 0.522 170 I N 0.310 120.649 120.570 -0.385 0.000 2.555 170 I HA 0.397 4.568 4.170 0.001 0.000 0.275 170 I C 1.084 177.110 176.117 -0.152 0.000 1.082 170 I CA -0.100 61.026 61.300 -0.290 0.000 1.167 170 I CB 0.920 38.641 38.000 -0.466 0.000 1.312 170 I HN 0.363 nan 8.210 nan 0.000 0.493 171 G N 3.727 112.478 108.800 -0.081 0.000 2.160 171 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 171 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 171 G C 0.628 175.517 174.900 -0.018 0.000 1.022 171 G CA 0.729 45.818 45.100 -0.018 0.000 0.741 171 G HN 0.667 nan 8.290 nan 0.000 0.508 172 T N -3.895 110.632 114.554 -0.045 0.000 3.040 172 T HA 0.525 4.875 4.350 0.001 0.000 0.266 172 T C 2.129 176.826 174.700 -0.006 0.000 1.005 172 T CA 1.600 63.688 62.100 -0.019 0.000 0.906 172 T CB 0.716 69.572 68.868 -0.020 0.000 1.082 172 T HN 2.143 nan 8.240 nan 0.000 0.531 173 G N 1.895 110.685 108.800 -0.017 0.000 2.399 173 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 173 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 173 G C 0.212 175.108 174.900 -0.006 0.000 1.096 173 G CA -0.024 45.074 45.100 -0.004 0.000 0.650 173 G HN 0.686 nan 8.290 nan 0.000 0.512 174 K N 1.106 121.504 120.400 -0.003 0.000 2.159 174 K HA 0.509 4.829 4.320 0.001 0.000 0.242 174 K C 0.144 176.711 176.600 -0.056 0.000 1.043 174 K CA 1.052 57.348 56.287 0.015 0.000 0.856 174 K CB 0.196 32.760 32.500 0.107 0.000 1.072 174 K HN 0.572 nan 8.250 nan 0.000 0.514 175 T N -2.130 112.407 114.554 -0.028 0.000 3.172 175 T HA 0.495 4.845 4.350 0.001 0.000 0.320 175 T C -0.933 173.772 174.700 0.007 0.000 1.085 175 T CA -1.099 60.971 62.100 -0.051 0.000 1.052 175 T CB 1.497 70.362 68.868 -0.006 0.000 1.107 175 T HN 0.564 nan 8.240 nan 0.000 0.458 176 A N 2.530 125.327 122.820 -0.039 0.000 2.366 176 A HA 0.693 5.014 4.320 0.001 0.000 0.272 176 A C 0.677 178.306 177.584 0.076 0.000 1.135 176 A CA -0.442 51.667 52.037 0.120 0.000 0.804 176 A CB 0.509 19.609 19.000 0.167 0.000 1.064 176 A HN 0.931 nan 8.150 nan 0.000 0.499 177 T N 2.518 117.120 114.554 0.081 0.000 2.899 177 T HA 0.393 4.744 4.350 0.001 0.000 0.284 177 T C -1.556 173.109 174.700 -0.059 0.000 1.004 177 T CA -1.511 60.593 62.100 0.007 0.000 1.043 177 T CB 0.723 69.605 68.868 0.024 0.000 1.013 177 T HN 0.387 nan 8.240 nan 0.000 0.518 178 P HA -0.064 nan 4.420 nan 0.000 0.216 178 P C 1.047 178.284 177.300 -0.105 0.000 1.150 178 P CA 1.025 64.030 63.100 -0.159 0.000 0.837 178 P CB 0.196 31.825 31.700 -0.119 0.000 0.786 179 E N -0.398 119.772 120.200 -0.050 0.000 2.051 179 E HA -0.203 4.148 4.350 0.001 0.000 0.192 179 E C 2.143 178.742 176.600 -0.002 0.000 0.991 179 E CA 1.319 57.705 56.400 -0.025 0.000 0.799 179 E CB -0.891 28.804 29.700 -0.008 0.000 0.748 179 E HN 0.399 nan 8.360 nan 0.000 0.449 180 Q N -0.120 119.698 119.800 0.029 0.000 2.079 180 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 180 Q C 2.216 178.282 176.000 0.110 0.000 0.974 180 Q CA 1.347 57.200 55.803 0.083 0.000 0.840 180 Q CB -0.213 28.618 28.738 0.155 0.000 0.898 180 Q HN 0.309 nan 8.270 nan 0.000 0.430 181 A N 0.968 123.832 122.820 0.073 0.000 1.877 181 A HA -0.275 4.046 4.320 0.001 0.000 0.216 181 A C 2.092 179.695 177.584 0.032 0.000 1.186 181 A CA 1.718 53.818 52.037 0.105 0.000 0.620 181 A CB -0.625 18.240 19.000 -0.225 0.000 0.822 181 A HN 0.277 nan 8.150 nan 0.000 0.443 182 Q N 0.300 120.050 119.800 -0.084 0.000 2.096 182 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 182 Q C 1.817 177.830 176.000 0.021 0.000 0.982 182 Q CA 1.987 57.749 55.803 -0.068 0.000 0.850 182 Q CB -0.681 28.015 28.738 -0.070 0.000 0.901 182 Q HN 0.656 nan 8.270 nan 0.000 0.422 183 L N -0.776 120.459 121.223 0.020 0.000 2.012 183 L HA -0.197 4.144 4.340 0.001 0.000 0.210 183 L C 2.349 179.226 176.870 0.011 0.000 1.073 183 L CA 1.307 56.158 54.840 0.017 0.000 0.748 183 L CB -0.674 41.393 42.059 0.013 0.000 0.891 183 L HN 0.145 nan 8.230 nan 0.000 0.431 184 V N -0.975 118.939 119.914 0.001 0.000 2.307 184 V HA -0.298 3.823 4.120 0.001 0.000 0.245 184 V C 2.411 178.465 176.094 -0.067 0.000 1.045 184 V CA 1.670 63.895 62.300 -0.126 0.000 1.024 184 V CB -0.845 30.713 31.823 -0.441 0.000 0.651 184 V HN 0.463 nan 8.190 nan 0.000 0.449 185 H N 0.096 119.106 119.070 -0.099 0.000 2.352 185 H HA -0.215 4.342 4.556 0.001 0.000 0.299 185 H C 2.467 177.795 175.328 -0.001 0.000 1.097 185 H CA 1.981 58.022 56.048 -0.012 0.000 1.311 185 H CB 0.115 29.899 29.762 0.036 0.000 1.377 185 H HN 0.366 nan 8.280 nan 0.000 0.504 186 K N 0.897 121.368 120.400 0.118 0.000 2.057 186 K HA -0.189 4.132 4.320 0.001 0.000 0.207 186 K C 2.137 178.752 176.600 0.025 0.000 1.049 186 K CA 1.559 57.881 56.287 0.059 0.000 0.931 186 K CB 0.154 32.675 32.500 0.035 0.000 0.714 186 K HN 0.046 nan 8.250 nan 0.000 0.440 187 E N 0.866 121.068 120.200 0.003 0.000 2.106 187 E HA -0.085 4.266 4.350 0.001 0.000 0.192 187 E C 1.737 178.322 176.600 -0.025 0.000 0.984 187 E CA 1.027 57.415 56.400 -0.020 0.000 0.806 187 E CB -0.058 29.620 29.700 -0.037 0.000 0.750 187 E HN 0.379 nan 8.360 nan 0.000 0.458 188 I N -0.148 120.409 120.570 -0.020 0.000 2.252 188 I HA -0.219 3.952 4.170 0.001 0.000 0.245 188 I C 2.615 178.738 176.117 0.009 0.000 1.102 188 I CA 1.013 62.309 61.300 -0.006 0.000 1.385 188 I CB -0.222 37.802 38.000 0.039 0.000 1.064 188 I HN 0.053 nan 8.210 nan 0.000 0.414 189 R N 1.256 121.772 120.500 0.027 0.000 2.115 189 R HA -0.184 4.157 4.340 0.001 0.000 0.230 189 R C 2.316 178.617 176.300 0.002 0.000 1.111 189 R CA 1.271 57.389 56.100 0.031 0.000 0.976 189 R CB -0.041 30.287 30.300 0.046 0.000 0.870 189 R HN 0.218 nan 8.270 nan 0.000 0.445 190 K N 0.480 120.876 120.400 -0.007 0.000 2.148 190 K HA -0.086 4.234 4.320 0.001 0.000 0.204 190 K C 1.887 178.467 176.600 -0.034 0.000 1.050 190 K CA 1.136 57.410 56.287 -0.021 0.000 0.942 190 K CB 0.011 32.499 32.500 -0.020 0.000 0.724 190 K HN 0.181 nan 8.250 nan 0.000 0.446 191 I N 0.677 121.222 120.570 -0.042 0.000 2.252 191 I HA -0.249 3.921 4.170 0.001 0.000 0.245 191 I C 2.103 178.184 176.117 -0.060 0.000 1.102 191 I CA 0.834 62.096 61.300 -0.064 0.000 1.385 191 I CB -0.095 37.847 38.000 -0.095 0.000 1.064 191 I HN -0.021 nan 8.210 nan 0.000 0.414 192 V N 1.031 120.922 119.914 -0.039 0.000 2.427 192 V HA -0.285 3.835 4.120 0.001 0.000 0.248 192 V C 2.508 178.571 176.094 -0.051 0.000 1.051 192 V CA 1.867 64.157 62.300 -0.017 0.000 1.048 192 V CB -0.707 31.139 31.823 0.038 0.000 0.666 192 V HN 0.424 nan 8.190 nan 0.000 0.456 193 K N 0.152 120.519 120.400 -0.055 0.000 2.057 193 K HA -0.219 4.102 4.320 0.001 0.000 0.207 193 K C 1.651 178.213 176.600 -0.062 0.000 1.049 193 K CA 1.964 58.210 56.287 -0.070 0.000 0.931 193 K CB -0.170 32.298 32.500 -0.052 0.000 0.714 193 K HN 0.428 nan 8.250 nan 0.000 0.440 194 D N -0.446 119.923 120.400 -0.051 0.000 2.323 194 D HA -0.064 4.577 4.640 0.001 0.000 0.209 194 D C 1.554 177.826 176.300 -0.047 0.000 0.973 194 D CA 1.370 55.342 54.000 -0.046 0.000 0.874 194 D CB 0.400 41.175 40.800 -0.043 0.000 0.930 194 D HN 0.486 nan 8.370 nan 0.000 0.521 195 T N -3.548 110.977 114.554 -0.049 0.000 2.990 195 T HA 0.103 4.454 4.350 0.001 0.000 0.249 195 T C 1.929 176.615 174.700 -0.024 0.000 1.039 195 T CA 0.041 62.114 62.100 -0.044 0.000 1.036 195 T CB -0.069 68.762 68.868 -0.063 0.000 0.994 195 T HN 0.091 nan 8.240 nan 0.000 0.489 196 C N 0.319 119.600 119.300 -0.032 0.000 2.605 196 C HA 0.791 5.252 4.460 0.001 0.000 0.364 196 C C 1.275 176.206 174.990 -0.098 0.000 1.656 196 C CA 0.288 59.288 59.018 -0.030 0.000 2.400 196 C CB 0.435 28.173 27.740 -0.003 0.000 2.132 196 C HN 0.869 nan 8.230 nan 0.000 0.668 197 G N -0.183 108.524 108.800 -0.155 0.000 2.361 197 G HA2 0.304 4.265 3.960 0.001 0.000 0.299 197 G HA3 0.304 4.265 3.960 0.001 0.000 0.299 197 G C -0.286 174.514 174.900 -0.167 0.000 1.544 197 G CA 0.166 45.176 45.100 -0.149 0.000 0.860 197 G HN 0.192 nan 8.290 nan 0.000 0.610 198 E N -0.129 120.000 120.200 -0.117 0.000 2.072 198 E HA -0.110 4.241 4.350 0.001 0.000 0.191 198 E C 2.167 178.696 176.600 -0.117 0.000 0.985 198 E CA 1.431 57.772 56.400 -0.098 0.000 0.801 198 E CB -0.002 29.659 29.700 -0.064 0.000 0.750 198 E HN 0.313 nan 8.360 nan 0.000 0.452 199 K N 0.531 120.856 120.400 -0.125 0.000 2.063 199 K HA -0.174 4.146 4.320 0.001 0.000 0.208 199 K C 2.153 178.636 176.600 -0.195 0.000 1.048 199 K CA 1.523 57.738 56.287 -0.120 0.000 0.928 199 K CB -0.195 32.247 32.500 -0.096 0.000 0.713 199 K HN 0.108 nan 8.250 nan 0.000 0.442 200 Q N -0.298 119.281 119.800 -0.368 0.000 2.050 200 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 200 Q C 2.097 177.822 176.000 -0.458 0.000 0.980 200 Q CA 1.837 57.179 55.803 -0.769 0.000 0.840 200 Q CB -0.467 27.391 28.738 -1.466 0.000 0.898 200 Q HN 0.356 nan 8.270 nan 0.000 0.424 201 A N 1.077 123.730 122.820 -0.278 0.000 1.940 201 A HA -0.213 4.107 4.320 0.001 0.000 0.219 201 A C 1.743 179.306 177.584 -0.034 0.000 1.176 201 A CA 1.698 53.674 52.037 -0.103 0.000 0.631 201 A CB -0.564 18.391 19.000 -0.075 0.000 0.814 201 A HN 0.315 nan 8.150 nan 0.000 0.446 202 N N -0.129 118.541 118.700 -0.050 0.000 2.459 202 N HA -0.128 4.612 4.740 0.001 0.000 0.181 202 N C 1.791 177.313 175.510 0.021 0.000 1.046 202 N CA 1.478 54.523 53.050 -0.008 0.000 0.904 202 N CB -0.194 38.281 38.487 -0.019 0.000 0.964 202 N HN 0.926 nan 8.380 nan 0.000 0.444 203 Q N -0.454 119.360 119.800 0.025 0.000 2.392 203 Q HA 0.191 4.532 4.340 0.001 0.000 0.219 203 Q C 0.812 176.895 176.000 0.138 0.000 0.895 203 Q CA -0.103 55.747 55.803 0.078 0.000 0.929 203 Q CB 0.412 29.200 28.738 0.083 0.000 1.077 203 Q HN 0.185 nan 8.270 nan 0.000 0.532 204 I N 2.783 123.457 120.570 0.173 0.000 2.648 204 I HA 0.074 4.245 4.170 0.001 0.000 0.284 204 I C -0.387 175.821 176.117 0.151 0.000 1.153 204 I CA -0.423 61.010 61.300 0.221 0.000 1.426 204 I CB 0.616 38.812 38.000 0.325 0.000 1.381 204 I HN 0.121 nan 8.210 nan 0.000 0.571 205 R N 7.182 127.752 120.500 0.116 0.000 2.390 205 R HA 0.463 4.803 4.340 0.001 0.000 0.291 205 R C -0.931 175.405 176.300 0.059 0.000 1.070 205 R CA -0.172 55.978 56.100 0.082 0.000 1.014 205 R CB 0.578 30.891 30.300 0.022 0.000 1.007 205 R HN 0.413 nan 8.270 nan 0.000 0.466 206 I N 5.510 126.135 120.570 0.092 0.000 2.420 206 I HA 0.278 4.449 4.170 0.001 0.000 0.282 206 I C -0.380 175.819 176.117 0.137 0.000 1.019 206 I CA -0.511 60.838 61.300 0.082 0.000 1.130 206 I CB 0.763 38.818 38.000 0.091 0.000 1.262 206 I HN 0.419 nan 8.210 nan 0.000 0.454 207 L N 5.293 126.558 121.223 0.070 0.000 2.360 207 L HA 0.403 4.744 4.340 0.001 0.000 0.271 207 L C -0.500 176.566 176.870 0.326 0.000 1.057 207 L CA -1.025 53.901 54.840 0.145 0.000 0.803 207 L CB 1.022 43.110 42.059 0.048 0.000 1.207 207 L HN 0.379 nan 8.230 nan 0.000 0.445 208 Y N 0.395 120.870 120.300 0.292 0.000 2.350 208 Y HA 0.426 4.977 4.550 0.001 0.000 0.340 208 Y C 0.768 176.785 175.900 0.196 0.000 1.006 208 Y CA -0.897 57.407 58.100 0.339 0.000 1.166 208 Y CB 1.525 40.158 38.460 0.289 0.000 1.168 208 Y HN 0.583 nan 8.280 nan 0.000 0.502 209 G N 4.083 112.595 108.800 -0.480 0.000 3.605 209 G HA2 0.317 4.277 3.960 0.001 0.000 0.277 209 G HA3 0.317 4.277 3.960 0.001 0.000 0.277 209 G C 0.451 174.940 174.900 -0.686 0.000 1.093 209 G CA 0.130 44.961 45.100 -0.448 0.000 0.821 209 G HN 0.986 nan 8.290 nan 0.000 0.532 210 G N 0.061 108.028 108.800 -1.388 0.000 2.525 210 G HA2 0.396 4.356 3.960 0.001 0.000 0.287 210 G HA3 0.396 4.356 3.960 0.001 0.000 0.287 210 G C 0.137 174.806 174.900 -0.385 0.000 1.350 210 G CA -0.317 44.221 45.100 -0.938 0.000 1.039 210 G HN 0.153 nan 8.290 nan 0.000 0.513 211 S N -0.686 114.936 115.700 -0.129 0.000 2.571 211 S HA 0.248 4.719 4.470 0.001 0.000 0.297 211 S C 0.005 174.647 174.600 0.071 0.000 1.234 211 S CA -0.168 58.021 58.200 -0.018 0.000 1.120 211 S CB 0.304 63.493 63.200 -0.019 0.000 0.923 211 S HN 0.420 nan 8.310 nan 0.000 0.504 212 V N 5.148 125.071 119.914 0.016 0.000 2.495 212 V HA 0.585 4.705 4.120 0.001 0.000 0.298 212 V C -0.155 175.893 176.094 -0.076 0.000 1.031 212 V CA -0.878 61.388 62.300 -0.057 0.000 0.871 212 V CB 1.722 33.430 31.823 -0.191 0.000 0.988 212 V HN 0.995 nan 8.190 nan 0.000 0.432 213 N N 1.041 119.679 118.700 -0.104 0.000 2.972 213 N HA 0.313 5.053 4.740 0.001 0.000 0.262 213 N C 0.721 176.172 175.510 -0.097 0.000 1.478 213 N CA -0.157 52.856 53.050 -0.063 0.000 0.841 213 N CB 0.900 39.375 38.487 -0.021 0.000 1.512 213 N HN 0.430 nan 8.380 nan 0.000 0.548 214 T N -3.700 110.821 114.554 -0.055 0.000 2.929 214 T HA -0.128 4.222 4.350 0.001 0.000 0.271 214 T C 1.093 175.761 174.700 -0.053 0.000 1.085 214 T CA 1.539 63.603 62.100 -0.060 0.000 1.125 214 T CB -0.311 68.541 68.868 -0.026 0.000 0.874 214 T HN 0.673 nan 8.240 nan 0.000 0.494 215 E N 1.972 122.147 120.200 -0.041 0.000 2.230 215 E HA -0.085 4.265 4.350 0.001 0.000 0.192 215 E C 1.761 178.339 176.600 -0.038 0.000 0.987 215 E CA 1.045 57.426 56.400 -0.031 0.000 0.841 215 E CB 0.067 29.756 29.700 -0.019 0.000 0.783 215 E HN 0.769 nan 8.360 nan 0.000 0.481 216 N N -0.530 118.137 118.700 -0.054 0.000 2.227 216 N HA -0.073 4.667 4.740 0.001 0.000 0.196 216 N C 1.850 177.317 175.510 -0.071 0.000 1.142 216 N CA 0.619 53.637 53.050 -0.054 0.000 0.887 216 N CB -0.726 37.736 38.487 -0.043 0.000 1.022 216 N HN 0.278 nan 8.380 nan 0.000 0.500 217 C N -0.632 118.588 119.300 -0.134 0.000 2.401 217 C HA -0.042 4.418 4.460 0.001 0.000 0.276 217 C C 2.503 177.518 174.990 0.042 0.000 1.233 217 C CA 0.946 59.852 59.018 -0.187 0.000 1.753 217 C CB -1.520 26.001 27.740 -0.366 0.000 2.029 217 C HN 0.398 nan 8.230 nan 0.000 0.478 218 S N 2.061 117.768 115.700 0.012 0.000 2.368 218 S HA -0.155 4.316 4.470 0.001 0.000 0.225 218 S C 2.240 176.856 174.600 0.026 0.000 1.030 218 S CA 1.988 60.208 58.200 0.034 0.000 0.999 218 S CB -0.552 62.654 63.200 0.010 0.000 0.844 218 S HN 0.974 nan 8.310 nan 0.000 0.459 219 S N 1.429 117.130 115.700 0.001 0.000 2.423 219 S HA 0.085 4.556 4.470 0.001 0.000 0.231 219 S C 1.759 176.338 174.600 -0.036 0.000 1.014 219 S CA 0.591 58.779 58.200 -0.019 0.000 0.965 219 S CB -0.497 62.683 63.200 -0.032 0.000 0.785 219 S HN 0.382 nan 8.310 nan 0.000 0.495 220 L N 0.083 121.300 121.223 -0.010 0.000 2.049 220 L HA 0.167 4.508 4.340 0.001 0.000 0.203 220 L C 2.518 179.362 176.870 -0.044 0.000 1.074 220 L CA 0.809 55.625 54.840 -0.040 0.000 0.749 220 L CB -0.479 41.617 42.059 0.063 0.000 0.907 220 L HN 0.276 nan 8.230 nan 0.000 0.439 221 I N 0.044 120.637 120.570 0.039 0.000 2.567 221 I HA -0.300 3.871 4.170 0.001 0.000 0.257 221 I C 2.450 178.493 176.117 -0.124 0.000 1.184 221 I CA 1.363 62.544 61.300 -0.198 0.000 1.451 221 I CB -0.378 37.511 38.000 -0.185 0.000 1.089 221 I HN 0.315 nan 8.210 nan 0.000 0.441 222 Q N -0.023 119.754 119.800 -0.038 0.000 2.224 222 Q HA -0.136 4.204 4.340 0.001 0.000 0.203 222 Q C 0.468 176.458 176.000 -0.016 0.000 0.970 222 Q CA 0.529 56.330 55.803 -0.004 0.000 0.865 222 Q CB 0.105 28.842 28.738 -0.002 0.000 0.922 222 Q HN 0.451 nan 8.270 nan 0.000 0.445 223 Q N 0.995 120.758 119.800 -0.062 0.000 2.330 223 Q HA -0.057 4.284 4.340 0.001 0.000 0.279 223 Q C 0.573 176.554 176.000 -0.031 0.000 1.024 223 Q CA 0.552 56.315 55.803 -0.067 0.000 0.900 223 Q CB 0.824 29.480 28.738 -0.137 0.000 1.221 223 Q HN 0.390 nan 8.270 nan 0.000 0.396 224 E N 1.466 121.665 120.200 -0.003 0.000 2.130 224 E HA -0.193 4.158 4.350 0.001 0.000 0.196 224 E C 0.040 176.670 176.600 0.050 0.000 0.998 224 E CA 1.173 57.591 56.400 0.030 0.000 0.806 224 E CB 0.290 30.004 29.700 0.024 0.000 0.738 224 E HN 0.524 nan 8.360 nan 0.000 0.459 225 D N -0.095 120.327 120.400 0.036 0.000 2.424 225 D HA 0.153 4.794 4.640 0.001 0.000 0.220 225 D C -0.046 176.338 176.300 0.139 0.000 1.150 225 D CA 0.126 54.185 54.000 0.097 0.000 0.831 225 D CB 0.652 41.527 40.800 0.125 0.000 0.981 225 D HN 0.123 nan 8.370 nan 0.000 0.500 226 I N 1.665 122.221 120.570 -0.023 0.000 2.328 226 I HA 0.111 4.282 4.170 0.001 0.000 0.287 226 I C 0.238 176.268 176.117 -0.145 0.000 1.012 226 I CA -0.374 60.855 61.300 -0.118 0.000 1.195 226 I CB 1.533 39.312 38.000 -0.368 0.000 1.350 226 I HN -0.296 nan 8.210 nan 0.000 0.464 227 D N 5.646 126.004 120.400 -0.070 0.000 2.388 227 D HA 0.334 4.974 4.640 0.001 0.000 0.221 227 D C 0.753 176.820 176.300 -0.389 0.000 1.133 227 D CA 0.274 54.206 54.000 -0.113 0.000 0.831 227 D CB 1.245 42.150 40.800 0.174 0.000 0.962 227 D HN 0.813 nan 8.370 nan 0.000 0.502 228 G N 0.271 108.682 108.800 -0.648 0.000 2.339 228 G HA2 0.267 4.228 3.960 0.001 0.000 0.275 228 G HA3 0.267 4.228 3.960 0.001 0.000 0.275 228 G C -1.724 172.665 174.900 -0.852 0.000 1.323 228 G CA -1.031 43.528 45.100 -0.902 0.000 0.927 228 G HN 0.051 nan 8.290 nan 0.000 0.486 229 F N -1.564 118.465 119.950 0.130 0.000 2.686 229 F HA 0.779 5.306 4.527 0.001 0.000 0.311 229 F C -0.760 175.148 175.800 0.180 0.000 1.128 229 F CA -1.166 56.926 58.000 0.153 0.000 0.946 229 F CB 1.810 40.898 39.000 0.147 0.000 1.336 229 F HN 0.562 nan 8.300 nan 0.000 0.457 230 L N 2.594 124.019 121.223 0.338 0.000 2.295 230 L HA 0.748 5.089 4.340 0.001 0.000 0.281 230 L C -1.223 175.775 176.870 0.213 0.000 1.018 230 L CA -0.566 54.417 54.840 0.239 0.000 0.841 230 L CB 0.981 43.102 42.059 0.103 0.000 1.218 230 L HN 0.464 nan 8.230 nan 0.000 0.424 231 V N 5.561 125.632 119.914 0.262 0.000 2.439 231 V HA 0.650 4.771 4.120 0.001 0.000 0.282 231 V C 1.017 177.212 176.094 0.168 0.000 1.039 231 V CA 0.118 62.546 62.300 0.213 0.000 0.913 231 V CB 0.725 32.753 31.823 0.341 0.000 0.983 231 V HN 0.857 nan 8.190 nan 0.000 0.460 232 G N 2.639 111.520 108.800 0.136 0.000 3.311 232 G HA2 0.023 3.984 3.960 0.001 0.000 0.169 232 G HA3 0.023 3.984 3.960 0.001 0.000 0.169 232 G C 0.952 175.928 174.900 0.125 0.000 1.852 232 G CA -0.000 45.181 45.100 0.136 0.000 1.010 232 G HN 0.600 nan 8.290 nan 0.000 0.530 233 N N 1.103 119.862 118.700 0.099 0.000 2.258 233 N HA -0.151 4.589 4.740 0.001 0.000 0.187 233 N C 2.161 177.717 175.510 0.077 0.000 1.012 233 N CA 1.266 54.360 53.050 0.073 0.000 0.870 233 N CB -0.483 38.035 38.487 0.052 0.000 0.977 233 N HN 0.378 nan 8.380 nan 0.000 0.434 234 A N 0.508 123.387 122.820 0.099 0.000 2.125 234 A HA -0.084 4.237 4.320 0.001 0.000 0.219 234 A C 2.176 179.884 177.584 0.207 0.000 1.156 234 A CA 1.504 53.621 52.037 0.133 0.000 0.671 234 A CB -0.468 18.607 19.000 0.124 0.000 0.794 234 A HN 0.430 nan 8.150 nan 0.000 0.459 235 S N -0.931 114.851 115.700 0.136 0.000 2.593 235 S HA 0.202 4.672 4.470 0.001 0.000 0.217 235 S C 1.231 175.904 174.600 0.121 0.000 0.966 235 S CA 0.303 58.447 58.200 -0.094 0.000 0.914 235 S CB -0.368 62.632 63.200 -0.334 0.000 0.776 235 S HN 0.439 nan 8.310 nan 0.000 0.523 236 L N 0.137 121.387 121.223 0.045 0.000 2.592 236 L HA 0.335 4.676 4.340 0.001 0.000 0.227 236 L C 0.450 177.265 176.870 -0.093 0.000 1.127 236 L CA 0.163 54.901 54.840 -0.170 0.000 0.884 236 L CB -0.009 41.936 42.059 -0.189 0.000 1.065 236 L HN 0.155 nan 8.230 nan 0.000 0.457 237 K N -0.124 120.326 120.400 0.083 0.000 2.156 237 K HA 0.239 4.560 4.320 0.001 0.000 0.250 237 K C 0.424 177.185 176.600 0.268 0.000 0.955 237 K CA -0.555 55.798 56.287 0.111 0.000 0.855 237 K CB 1.665 34.229 32.500 0.107 0.000 1.101 237 K HN -0.077 nan 8.250 nan 0.000 0.434 238 E N 0.411 120.728 120.200 0.196 0.000 2.265 238 E HA -0.163 4.187 4.350 0.001 0.000 0.196 238 E C 1.350 178.127 176.600 0.295 0.000 0.996 238 E CA 1.352 57.923 56.400 0.285 0.000 0.832 238 E CB 0.007 29.796 29.700 0.148 0.000 0.756 238 E HN 0.596 nan 8.360 nan 0.000 0.491 239 S N 0.504 116.328 115.700 0.208 0.000 2.595 239 S HA -0.131 4.340 4.470 0.001 0.000 0.235 239 S C 1.609 176.301 174.600 0.154 0.000 0.974 239 S CA 0.104 58.391 58.200 0.145 0.000 0.942 239 S CB -0.420 62.836 63.200 0.094 0.000 0.766 239 S HN 0.276 nan 8.310 nan 0.000 0.536 240 F N 3.713 123.708 119.950 0.076 0.000 2.202 240 F HA -0.134 4.394 4.527 0.001 0.000 0.301 240 F C 2.201 177.919 175.800 -0.136 0.000 1.082 240 F CA 1.283 59.264 58.000 -0.032 0.000 1.313 240 F CB -0.622 38.350 39.000 -0.046 0.000 1.024 240 F HN 0.203 nan 8.300 nan 0.000 0.495 241 V N -2.086 117.765 119.914 -0.105 0.000 2.568 241 V HA -0.266 3.855 4.120 0.001 0.000 0.253 241 V C 1.891 177.876 176.094 -0.181 0.000 1.072 241 V CA 2.316 64.514 62.300 -0.170 0.000 1.084 241 V CB -0.927 30.913 31.823 0.030 0.000 0.676 241 V HN 0.246 nan 8.190 nan 0.000 0.469 242 D N 0.401 120.726 120.400 -0.125 0.000 2.234 242 D HA 0.063 4.704 4.640 0.001 0.000 0.205 242 D C 2.128 178.328 176.300 -0.168 0.000 0.962 242 D CA 1.460 55.398 54.000 -0.104 0.000 0.855 242 D CB 0.050 40.820 40.800 -0.050 0.000 0.951 242 D HN 0.527 nan 8.370 nan 0.000 0.500 243 I N 0.715 121.116 120.570 -0.283 0.000 2.353 243 I HA -0.163 4.008 4.170 0.001 0.000 0.248 243 I C 2.347 178.261 176.117 -0.337 0.000 1.119 243 I CA 0.563 61.659 61.300 -0.340 0.000 1.417 243 I CB -0.022 37.701 38.000 -0.462 0.000 1.078 243 I HN -0.075 nan 8.210 nan 0.000 0.421 244 I N 0.826 121.086 120.570 -0.518 0.000 2.226 244 I HA -0.278 3.893 4.170 0.001 0.000 0.245 244 I C 2.435 178.416 176.117 -0.227 0.000 1.100 244 I CA 1.408 62.448 61.300 -0.433 0.000 1.374 244 I CB -0.389 37.291 38.000 -0.534 0.000 1.057 244 I HN 0.163 nan 8.210 nan 0.000 0.413 245 K N 0.782 121.080 120.400 -0.170 0.000 2.152 245 K HA -0.171 4.150 4.320 0.001 0.000 0.206 245 K C 2.231 178.811 176.600 -0.032 0.000 1.048 245 K CA 1.828 58.069 56.287 -0.077 0.000 0.933 245 K CB -0.253 32.215 32.500 -0.052 0.000 0.721 245 K HN 0.408 nan 8.250 nan 0.000 0.447 246 S N 0.456 116.139 115.700 -0.027 0.000 2.469 246 S HA -0.078 4.393 4.470 0.001 0.000 0.238 246 S C 1.857 176.498 174.600 0.068 0.000 0.998 246 S CA 0.978 59.196 58.200 0.030 0.000 0.957 246 S CB -0.011 63.221 63.200 0.053 0.000 0.764 246 S HN 0.281 nan 8.310 nan 0.000 0.514 247 A N 0.189 123.041 122.820 0.053 0.000 2.348 247 A HA 0.570 4.890 4.320 0.001 0.000 0.224 247 A C 0.888 178.563 177.584 0.152 0.000 1.227 247 A CA -0.415 51.684 52.037 0.103 0.000 0.885 247 A CB -0.234 18.776 19.000 0.016 0.000 0.933 247 A HN 0.542 nan 8.150 nan 0.000 0.506 248 M N 0.000 119.636 119.600 0.060 0.000 2.572 248 M HA 0.000 4.481 4.480 0.001 0.000 0.227 248 M CA 0.000 55.327 55.300 0.044 0.000 0.988 248 M CB 0.000 32.611 32.600 0.017 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411