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 2c6x_1_B DATA FIRST_RESID 2 DATA SEQUENCE VHYGLKGITC VETSISHIDG EKGRLIYRGH HAKDIALNHS FEEAAYLILF DATA SEQUENCE GKLPSTEELQ VFKDKLAAER NLPEHIERLI QSLPNNMDDM SVLRTVVSAL DATA SEQUENCE GENTYTFHPK TEEAIRLIAI TPSIIAYRKR WTRGEQAIAP SSQYGHVENY DATA SEQUENCE YYMLTGEQPS EAKKKALETY MILATEHGMN ASTFSARVTL STESDLVSAV DATA SEQUENCE TAALGTMKGP LHGGAPSAVT KMLEDIGEKE HAEAYLKEKL EKGERLMGFG DATA SEQUENCE HRVYKTKDPR AEALRQKAEE VAGNDRDLDL ALHVEAEAIR LLEIYKPGRK DATA SEQUENCE LYTNVEFYAA AVMRAIDFDD ELFTPTFSAS RMVGWCAHVL EQAENNMIFR DATA SEQUENCE PSAQYTGAIP EEV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.974 176.094 -0.199 0.000 1.182 2 V CA 0.000 62.106 62.300 -0.323 0.000 1.235 2 V CB 0.000 31.605 31.823 -0.364 0.000 1.184 3 H N 3.977 123.004 119.070 -0.071 0.000 2.556 3 H HA 0.409 4.960 4.556 -0.008 0.000 0.240 3 H C -0.533 174.827 175.328 0.054 0.000 1.543 3 H CA -0.786 55.295 56.048 0.056 0.000 1.287 3 H CB 0.136 29.923 29.762 0.043 0.000 1.529 3 H HN 0.638 nan 8.280 nan 0.000 0.553 4 Y N 0.693 121.068 120.300 0.126 0.000 2.804 4 Y HA 0.119 4.665 4.550 -0.008 0.000 0.338 4 Y C 1.807 177.751 175.900 0.072 0.000 1.252 4 Y CA 1.018 59.166 58.100 0.080 0.000 1.576 4 Y CB 0.066 38.559 38.460 0.055 0.000 1.223 4 Y HN 0.837 nan 8.280 nan 0.000 0.536 5 G N 2.515 111.422 108.800 0.178 0.000 2.189 5 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.267 5 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.267 5 G C 0.594 175.555 174.900 0.101 0.000 0.975 5 G CA 0.125 45.301 45.100 0.127 0.000 0.644 5 G HN 0.838 nan 8.290 nan 0.000 0.537 6 L N -1.711 119.582 121.223 0.117 0.000 4.001 6 L HA -0.185 4.150 4.340 -0.009 0.000 0.413 6 L C 0.998 177.871 176.870 0.005 0.000 1.185 6 L CA 1.309 56.193 54.840 0.074 0.000 0.963 6 L CB -1.284 40.807 42.059 0.054 0.000 1.976 6 L HN 0.516 nan 8.230 nan 0.000 0.939 7 K N 0.686 121.101 120.400 0.025 0.000 2.447 7 K HA 0.289 4.604 4.320 -0.009 0.000 0.281 7 K C 1.366 177.936 176.600 -0.051 0.000 1.031 7 K CA 0.788 57.072 56.287 -0.006 0.000 1.019 7 K CB 0.526 33.039 32.500 0.021 0.000 0.918 7 K HN 0.375 nan 8.250 nan 0.000 0.476 8 G N 2.558 111.323 108.800 -0.059 0.000 2.205 8 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.261 8 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.261 8 G C 0.101 174.936 174.900 -0.108 0.000 0.980 8 G CA -0.307 44.748 45.100 -0.076 0.000 0.632 8 G HN 0.474 nan 8.290 nan 0.000 0.533 9 I N 2.369 122.869 120.570 -0.116 0.000 2.337 9 I HA 0.319 4.483 4.170 -0.009 0.000 0.291 9 I C 0.556 176.627 176.117 -0.076 0.000 1.046 9 I CA -0.142 61.095 61.300 -0.105 0.000 1.324 9 I CB 0.488 38.444 38.000 -0.074 0.000 1.409 9 I HN -0.038 nan 8.210 nan 0.000 0.494 10 T N 5.563 120.088 114.554 -0.048 0.000 3.477 10 T HA 0.109 4.454 4.350 -0.009 0.000 0.347 10 T C 1.166 175.868 174.700 0.003 0.000 1.567 10 T CA -0.388 61.694 62.100 -0.031 0.000 1.169 10 T CB -0.404 68.455 68.868 -0.016 0.000 1.196 10 T HN 0.826 nan 8.240 nan 0.000 0.768 11 C N 0.960 120.265 119.300 0.008 0.000 2.551 11 C HA 0.486 4.941 4.460 -0.009 0.000 0.284 11 C C 0.596 175.683 174.990 0.163 0.000 1.329 11 C CA -0.869 58.215 59.018 0.110 0.000 1.683 11 C CB -2.011 25.856 27.740 0.211 0.000 1.730 11 C HN 0.459 nan 8.230 nan 0.000 0.591 12 V N -0.495 119.474 119.914 0.092 0.000 3.087 12 V HA 0.528 4.643 4.120 -0.009 0.000 0.306 12 V C -1.017 175.122 176.094 0.074 0.000 1.187 12 V CA -0.522 61.851 62.300 0.122 0.000 0.999 12 V CB 2.138 34.059 31.823 0.164 0.000 1.049 12 V HN 0.294 nan 8.190 nan 0.000 0.431 13 E N 0.670 120.913 120.200 0.073 0.000 2.199 13 E HA 0.755 5.100 4.350 -0.009 0.000 0.269 13 E C -1.045 175.581 176.600 0.044 0.000 0.899 13 E CA -0.246 56.178 56.400 0.040 0.000 0.772 13 E CB 2.041 31.757 29.700 0.026 0.000 1.155 13 E HN 0.894 nan 8.360 nan 0.000 0.408 14 T N 1.223 115.789 114.554 0.020 0.000 3.047 14 T HA 0.224 4.569 4.350 -0.009 0.000 0.340 14 T C -0.802 173.879 174.700 -0.033 0.000 1.421 14 T CA -0.375 61.723 62.100 -0.004 0.000 1.090 14 T CB 0.928 69.803 68.868 0.011 0.000 1.292 14 T HN 0.357 nan 8.240 nan 0.000 0.480 15 S N 3.645 119.310 115.700 -0.059 0.000 2.562 15 S HA 0.373 4.838 4.470 -0.009 0.000 0.246 15 S C 1.094 175.644 174.600 -0.083 0.000 1.056 15 S CA -0.518 57.647 58.200 -0.058 0.000 1.042 15 S CB -0.618 62.553 63.200 -0.047 0.000 0.822 15 S HN 0.656 nan 8.310 nan 0.000 0.465 16 I N 1.291 121.786 120.570 -0.125 0.000 2.947 16 I HA 0.184 4.349 4.170 -0.009 0.000 0.263 16 I C 0.849 176.886 176.117 -0.133 0.000 1.130 16 I CA 0.345 61.536 61.300 -0.180 0.000 1.448 16 I CB 0.292 38.067 38.000 -0.376 0.000 1.222 16 I HN 0.540 nan 8.210 nan 0.000 0.453 17 S N -0.908 114.745 115.700 -0.079 0.000 2.565 17 S HA 0.528 4.992 4.470 -0.009 0.000 0.269 17 S C -1.190 173.448 174.600 0.064 0.000 1.153 17 S CA -0.745 57.420 58.200 -0.058 0.000 0.835 17 S CB 2.320 65.407 63.200 -0.188 0.000 1.122 17 S HN 0.249 nan 8.310 nan 0.000 0.462 18 H N 0.631 119.670 119.070 -0.053 0.000 2.865 18 H HA 0.721 5.271 4.556 -0.009 0.000 0.362 18 H C -1.125 174.177 175.328 -0.044 0.000 1.114 18 H CA -0.705 55.323 56.048 -0.034 0.000 1.208 18 H CB 1.421 31.171 29.762 -0.020 0.000 1.727 18 H HN 1.005 nan 8.280 nan 0.000 0.534 19 I N 2.643 122.883 120.570 -0.549 0.000 2.436 19 I HA 0.434 4.599 4.170 -0.009 0.000 0.289 19 I C -1.379 174.307 176.117 -0.718 0.000 1.010 19 I CA -0.557 60.441 61.300 -0.503 0.000 1.098 19 I CB 1.805 39.631 38.000 -0.290 0.000 1.266 19 I HN 0.530 nan 8.210 nan 0.000 0.434 20 D N 5.185 125.262 120.400 -0.539 0.000 2.461 20 D HA 0.325 4.960 4.640 -0.009 0.000 0.240 20 D C 0.922 177.051 176.300 -0.286 0.000 1.094 20 D CA -0.137 53.650 54.000 -0.355 0.000 0.868 20 D CB 2.016 42.712 40.800 -0.173 0.000 1.062 20 D HN 0.877 nan 8.370 nan 0.000 0.530 21 G N 3.559 112.167 108.800 -0.320 0.000 2.679 21 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.217 21 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.217 21 G C 1.252 176.062 174.900 -0.151 0.000 1.267 21 G CA 0.918 45.816 45.100 -0.338 0.000 0.799 21 G HN 0.474 nan 8.290 nan 0.000 0.606 22 E N 0.804 120.958 120.200 -0.078 0.000 2.020 22 E HA -0.120 4.225 4.350 -0.009 0.000 0.229 22 E C 1.198 177.789 176.600 -0.015 0.000 1.022 22 E CA 0.967 57.351 56.400 -0.026 0.000 0.903 22 E CB -0.224 29.470 29.700 -0.010 0.000 0.812 22 E HN 0.355 nan 8.360 nan 0.000 0.529 23 K N 0.336 120.732 120.400 -0.007 0.000 2.451 23 K HA 0.102 4.416 4.320 -0.009 0.000 0.280 23 K C 0.382 176.990 176.600 0.014 0.000 1.020 23 K CA 0.529 56.820 56.287 0.007 0.000 1.008 23 K CB 0.585 33.100 32.500 0.025 0.000 0.917 23 K HN 0.333 nan 8.250 nan 0.000 0.478 24 G N 4.805 113.617 108.800 0.021 0.000 3.003 24 G HA2 -0.055 3.899 3.960 -0.009 0.000 0.266 24 G HA3 -0.055 3.899 3.960 -0.009 0.000 0.266 24 G C 0.043 174.988 174.900 0.074 0.000 0.755 24 G CA -0.204 44.936 45.100 0.068 0.000 2.061 24 G HN 0.622 nan 8.290 nan 0.000 0.599 25 R N 0.097 120.654 120.500 0.094 0.000 2.725 25 R HA 0.742 5.077 4.340 -0.009 0.000 0.277 25 R C -2.069 174.298 176.300 0.111 0.000 0.987 25 R CA -1.210 54.957 56.100 0.112 0.000 0.901 25 R CB 1.842 32.229 30.300 0.145 0.000 1.207 25 R HN 0.152 nan 8.270 nan 0.000 0.463 26 L N 2.486 123.805 121.223 0.160 0.000 2.439 26 L HA 0.549 4.884 4.340 -0.009 0.000 0.270 26 L C -1.867 175.141 176.870 0.230 0.000 0.972 26 L CA -0.806 54.108 54.840 0.123 0.000 0.836 26 L CB 1.691 43.822 42.059 0.119 0.000 1.255 26 L HN 0.729 nan 8.230 nan 0.000 0.404 27 I N 4.989 125.673 120.570 0.189 0.000 2.441 27 I HA 0.478 4.643 4.170 -0.009 0.000 0.295 27 I C -1.061 175.220 176.117 0.273 0.000 0.994 27 I CA -0.489 60.942 61.300 0.219 0.000 1.144 27 I CB 1.486 39.551 38.000 0.107 0.000 1.314 27 I HN 0.361 nan 8.210 nan 0.000 0.445 28 Y N 4.946 125.262 120.300 0.026 0.000 2.331 28 Y HA 0.473 5.018 4.550 -0.008 0.000 0.338 28 Y C 0.623 176.535 175.900 0.019 0.000 0.992 28 Y CA -1.095 57.006 58.100 0.002 0.000 1.121 28 Y CB 1.152 39.596 38.460 -0.027 0.000 1.184 28 Y HN 0.404 nan 8.280 nan 0.000 0.469 29 R N 2.327 122.890 120.500 0.105 0.000 3.424 29 R HA -0.270 4.065 4.340 -0.009 0.000 0.247 29 R C 1.121 177.508 176.300 0.145 0.000 1.000 29 R CA 1.091 57.237 56.100 0.076 0.000 0.672 29 R CB -1.951 28.373 30.300 0.040 0.000 1.042 29 R HN 1.225 nan 8.270 nan 0.000 0.470 30 G N -1.827 107.039 108.800 0.111 0.000 2.232 30 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.226 30 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.226 30 G C 0.007 174.881 174.900 -0.044 0.000 0.996 30 G CA 0.414 45.534 45.100 0.035 0.000 0.626 30 G HN 0.598 nan 8.290 nan 0.000 0.509 31 H N -0.388 118.655 119.070 -0.044 0.000 2.676 31 H HA 0.747 5.298 4.556 -0.009 0.000 0.352 31 H C 0.124 175.414 175.328 -0.063 0.000 1.193 31 H CA -0.522 55.487 56.048 -0.065 0.000 1.243 31 H CB 0.691 30.449 29.762 -0.007 0.000 1.751 31 H HN 0.403 nan 8.280 nan 0.000 0.567 32 H N -0.660 118.501 119.070 0.152 0.000 2.511 32 H HA 0.339 4.890 4.556 -0.009 0.000 0.346 32 H C 0.659 175.975 175.328 -0.020 0.000 1.128 32 H CA -0.003 56.089 56.048 0.074 0.000 1.342 32 H CB 1.516 31.303 29.762 0.040 0.000 1.470 32 H HN 0.805 nan 8.280 nan 0.000 0.546 33 A N 3.434 126.300 122.820 0.077 0.000 1.873 33 A HA -0.173 4.142 4.320 -0.009 0.000 0.215 33 A C 2.027 179.527 177.584 -0.140 0.000 1.186 33 A CA 1.344 53.229 52.037 -0.253 0.000 0.616 33 A CB -0.296 18.628 19.000 -0.126 0.000 0.823 33 A HN 0.787 nan 8.150 nan 0.000 0.442 34 K N -0.064 120.313 120.400 -0.039 0.000 2.032 34 K HA -0.250 4.064 4.320 -0.009 0.000 0.218 34 K C 1.621 178.199 176.600 -0.038 0.000 1.054 34 K CA 1.864 58.120 56.287 -0.051 0.000 0.941 34 K CB -0.579 31.876 32.500 -0.074 0.000 0.720 34 K HN 0.455 nan 8.250 nan 0.000 0.449 35 D N 0.769 121.176 120.400 0.013 0.000 2.104 35 D HA -0.156 4.478 4.640 -0.009 0.000 0.194 35 D C 1.955 178.280 176.300 0.041 0.000 0.994 35 D CA 1.055 55.076 54.000 0.036 0.000 0.830 35 D CB -0.250 40.623 40.800 0.122 0.000 0.959 35 D HN 0.115 nan 8.370 nan 0.000 0.452 36 I N 1.251 121.842 120.570 0.035 0.000 2.202 36 I HA -0.156 4.009 4.170 -0.009 0.000 0.242 36 I C 2.522 178.637 176.117 -0.003 0.000 1.091 36 I CA 0.636 61.975 61.300 0.065 0.000 1.368 36 I CB -1.489 36.406 38.000 -0.176 0.000 1.058 36 I HN -0.102 nan 8.210 nan 0.000 0.410 37 A N 1.268 124.036 122.820 -0.087 0.000 1.865 37 A HA -0.182 4.133 4.320 -0.009 0.000 0.217 37 A C 2.433 180.005 177.584 -0.020 0.000 1.191 37 A CA 1.615 53.620 52.037 -0.053 0.000 0.623 37 A CB -0.938 18.025 19.000 -0.061 0.000 0.826 37 A HN 0.401 nan 8.150 nan 0.000 0.444 38 L N -0.644 120.555 121.223 -0.040 0.000 2.027 38 L HA -0.118 4.217 4.340 -0.009 0.000 0.206 38 L C 1.255 178.077 176.870 -0.080 0.000 1.074 38 L CA 1.270 56.080 54.840 -0.050 0.000 0.745 38 L CB -0.476 41.549 42.059 -0.057 0.000 0.898 38 L HN 0.409 nan 8.230 nan 0.000 0.433 39 N N -1.953 116.655 118.700 -0.153 0.000 2.214 39 N HA 0.113 4.848 4.740 -0.009 0.000 0.214 39 N C -0.058 175.161 175.510 -0.484 0.000 1.132 39 N CA 0.163 53.033 53.050 -0.299 0.000 0.856 39 N CB 0.519 38.786 38.487 -0.367 0.000 1.020 39 N HN 0.324 nan 8.380 nan 0.000 0.509 40 H N -0.306 118.756 119.070 -0.013 0.000 2.908 40 H HA 0.374 4.925 4.556 -0.009 0.000 0.350 40 H C -0.128 175.212 175.328 0.020 0.000 1.217 40 H CA -0.683 55.360 56.048 -0.008 0.000 1.168 40 H CB 1.610 31.349 29.762 -0.038 0.000 1.891 40 H HN -0.026 nan 8.280 nan 0.000 0.566 41 S N 0.028 115.852 115.700 0.206 0.000 2.489 41 S HA 0.168 4.633 4.470 -0.009 0.000 0.291 41 S C 1.077 175.796 174.600 0.199 0.000 1.151 41 S CA -0.739 57.571 58.200 0.182 0.000 1.082 41 S CB 1.116 64.416 63.200 0.167 0.000 1.019 41 S HN 0.593 nan 8.310 nan 0.000 0.492 42 F N 2.507 122.511 119.950 0.090 0.000 2.063 42 F HA -0.299 4.223 4.527 -0.009 0.000 0.296 42 F C 2.039 177.892 175.800 0.088 0.000 1.093 42 F CA 2.581 60.629 58.000 0.080 0.000 1.229 42 F CB -0.451 38.620 39.000 0.117 0.000 0.971 42 F HN 0.776 nan 8.300 nan 0.000 0.491 43 E N 0.148 120.543 120.200 0.326 0.000 2.085 43 E HA -0.234 4.111 4.350 -0.009 0.000 0.194 43 E C 2.114 178.838 176.600 0.207 0.000 0.994 43 E CA 1.870 58.447 56.400 0.295 0.000 0.801 43 E CB -0.338 29.541 29.700 0.299 0.000 0.743 43 E HN 0.590 nan 8.360 nan 0.000 0.453 44 E N 0.303 120.555 120.200 0.088 0.000 2.031 44 E HA -0.237 4.108 4.350 -0.009 0.000 0.193 44 E C 2.142 178.697 176.600 -0.076 0.000 0.994 44 E CA 0.953 57.333 56.400 -0.034 0.000 0.800 44 E CB -0.246 29.389 29.700 -0.110 0.000 0.752 44 E HN 0.288 nan 8.360 nan 0.000 0.447 45 A N 1.881 124.625 122.820 -0.126 0.000 1.859 45 A HA -0.275 4.039 4.320 -0.009 0.000 0.218 45 A C 2.471 179.950 177.584 -0.176 0.000 1.209 45 A CA 2.402 54.322 52.037 -0.194 0.000 0.639 45 A CB -1.163 17.676 19.000 -0.268 0.000 0.835 45 A HN 0.331 nan 8.150 nan 0.000 0.450 46 A N -1.579 121.084 122.820 -0.262 0.000 1.881 46 A HA -0.283 4.032 4.320 -0.009 0.000 0.219 46 A C 2.158 179.732 177.584 -0.017 0.000 1.215 46 A CA 2.160 54.105 52.037 -0.152 0.000 0.648 46 A CB -1.261 17.725 19.000 -0.023 0.000 0.832 46 A HN 0.901 nan 8.150 nan 0.000 0.455 47 Y N -0.068 120.162 120.300 -0.117 0.000 2.283 47 Y HA -0.201 4.344 4.550 -0.008 0.000 0.285 47 Y C 2.015 177.863 175.900 -0.086 0.000 1.176 47 Y CA 1.802 59.730 58.100 -0.286 0.000 1.229 47 Y CB -0.111 37.992 38.460 -0.595 0.000 0.975 47 Y HN 0.347 nan 8.280 nan 0.000 0.537 48 L N -1.201 119.986 121.223 -0.060 0.000 2.022 48 L HA -0.140 4.194 4.340 -0.009 0.000 0.204 48 L C 2.114 178.903 176.870 -0.136 0.000 1.076 48 L CA 1.376 56.148 54.840 -0.113 0.000 0.749 48 L CB -0.421 41.545 42.059 -0.155 0.000 0.903 48 L HN 0.150 nan 8.230 nan 0.000 0.439 49 I N 0.302 120.808 120.570 -0.106 0.000 2.185 49 I HA -0.376 3.789 4.170 -0.009 0.000 0.246 49 I C 2.409 178.390 176.117 -0.226 0.000 1.088 49 I CA 1.592 62.815 61.300 -0.129 0.000 1.347 49 I CB -0.477 37.456 38.000 -0.111 0.000 1.041 49 I HN 0.246 nan 8.210 nan 0.000 0.415 50 L N -1.315 119.715 121.223 -0.323 0.000 2.005 50 L HA -0.185 4.150 4.340 -0.009 0.000 0.207 50 L C 2.123 178.530 176.870 -0.772 0.000 1.072 50 L CA 1.672 56.148 54.840 -0.606 0.000 0.744 50 L CB -0.329 41.202 42.059 -0.880 0.000 0.895 50 L HN 0.179 nan 8.230 nan 0.000 0.433 51 F N -2.143 117.558 119.950 -0.415 0.000 2.653 51 F HA 0.299 4.821 4.527 -0.008 0.000 0.288 51 F C 1.661 177.294 175.800 -0.278 0.000 1.121 51 F CA 0.576 58.330 58.000 -0.409 0.000 1.384 51 F CB 0.416 38.988 39.000 -0.713 0.000 1.115 51 F HN 0.081 nan 8.300 nan 0.000 0.599 52 G N 0.720 109.471 108.800 -0.082 0.000 2.260 52 G HA2 -0.127 3.828 3.960 -0.009 0.000 0.179 52 G HA3 -0.127 3.828 3.960 -0.009 0.000 0.179 52 G C 0.032 174.927 174.900 -0.008 0.000 1.002 52 G CA -0.074 45.000 45.100 -0.043 0.000 0.677 52 G HN 0.476 nan 8.290 nan 0.000 0.486 53 K N -0.533 119.853 120.400 -0.024 0.000 2.571 53 K HA 0.787 5.102 4.320 -0.009 0.000 0.289 53 K C -0.403 176.192 176.600 -0.009 0.000 1.028 53 K CA -1.262 55.034 56.287 0.015 0.000 0.895 53 K CB 0.951 33.483 32.500 0.052 0.000 1.534 53 K HN 0.100 nan 8.250 nan 0.000 0.421 54 L N 1.335 122.522 121.223 -0.060 0.000 2.472 54 L HA 0.427 4.762 4.340 -0.009 0.000 0.260 54 L C -1.939 174.931 176.870 0.001 0.000 1.209 54 L CA -1.641 53.135 54.840 -0.106 0.000 0.817 54 L CB 0.195 42.144 42.059 -0.183 0.000 1.106 54 L HN 0.606 nan 8.230 nan 0.000 0.479 55 P HA 0.239 nan 4.420 nan 0.000 0.293 55 P C -0.955 176.215 177.300 -0.217 0.000 1.291 55 P CA -0.582 62.321 63.100 -0.328 0.000 0.867 55 P CB 1.725 32.858 31.700 -0.946 0.000 1.074 56 S N 0.470 116.059 115.700 -0.185 0.000 2.589 56 S HA 0.067 4.532 4.470 -0.009 0.000 0.265 56 S C 1.682 176.209 174.600 -0.122 0.000 1.342 56 S CA 0.088 58.220 58.200 -0.114 0.000 1.005 56 S CB -0.161 62.987 63.200 -0.086 0.000 0.909 56 S HN 0.484 nan 8.310 nan 0.000 0.555 57 T N 2.336 116.846 114.554 -0.073 0.000 2.720 57 T HA -0.147 4.198 4.350 -0.009 0.000 0.268 57 T C 1.454 176.115 174.700 -0.066 0.000 1.037 57 T CA 1.758 63.824 62.100 -0.057 0.000 1.144 57 T CB -0.298 68.551 68.868 -0.032 0.000 0.864 57 T HN 0.580 nan 8.240 nan 0.000 0.444 58 E N 0.837 120.997 120.200 -0.066 0.000 2.140 58 E HA 0.050 4.394 4.350 -0.009 0.000 0.191 58 E C 2.222 178.766 176.600 -0.093 0.000 0.973 58 E CA 0.433 56.797 56.400 -0.061 0.000 0.829 58 E CB -0.200 29.473 29.700 -0.045 0.000 0.781 58 E HN 0.489 nan 8.360 nan 0.000 0.466 59 E N 0.675 120.794 120.200 -0.135 0.000 2.136 59 E HA -0.253 4.092 4.350 -0.009 0.000 0.202 59 E C 1.951 178.358 176.600 -0.322 0.000 1.019 59 E CA 1.072 57.342 56.400 -0.218 0.000 0.819 59 E CB -0.122 29.417 29.700 -0.268 0.000 0.739 59 E HN 0.236 nan 8.360 nan 0.000 0.458 60 L N 0.451 121.489 121.223 -0.308 0.000 1.993 60 L HA -0.227 4.108 4.340 -0.009 0.000 0.206 60 L C 2.602 179.437 176.870 -0.058 0.000 1.074 60 L CA 1.294 55.974 54.840 -0.267 0.000 0.746 60 L CB -0.240 41.697 42.059 -0.202 0.000 0.896 60 L HN 0.083 nan 8.230 nan 0.000 0.435 61 Q N -0.137 119.639 119.800 -0.040 0.000 2.207 61 Q HA -0.262 4.073 4.340 -0.009 0.000 0.215 61 Q C 1.900 177.916 176.000 0.027 0.000 1.006 61 Q CA 3.000 58.804 55.803 0.002 0.000 0.903 61 Q CB -0.900 27.833 28.738 -0.009 0.000 0.947 61 Q HN 0.671 nan 8.270 nan 0.000 0.414 62 V N -2.338 117.589 119.914 0.023 0.000 2.358 62 V HA -0.153 3.962 4.120 -0.009 0.000 0.246 62 V C 2.046 178.213 176.094 0.122 0.000 1.047 62 V CA 1.814 64.146 62.300 0.052 0.000 1.035 62 V CB -1.175 30.670 31.823 0.037 0.000 0.658 62 V HN 0.290 nan 8.190 nan 0.000 0.452 63 F N 1.804 121.732 119.950 -0.036 0.000 2.065 63 F HA -0.124 4.398 4.527 -0.009 0.000 0.298 63 F C 2.437 178.267 175.800 0.051 0.000 1.112 63 F CA 2.183 60.203 58.000 0.034 0.000 1.212 63 F CB -0.523 38.482 39.000 0.007 0.000 0.975 63 F HN 0.060 nan 8.300 nan 0.000 0.476 64 K N 0.094 120.547 120.400 0.090 0.000 2.000 64 K HA -0.247 4.068 4.320 -0.009 0.000 0.218 64 K C 1.825 178.408 176.600 -0.027 0.000 1.053 64 K CA 1.960 58.246 56.287 -0.002 0.000 0.946 64 K CB -0.647 31.885 32.500 0.053 0.000 0.723 64 K HN 0.264 nan 8.250 nan 0.000 0.446 65 D N 0.746 121.152 120.400 0.009 0.000 2.204 65 D HA -0.223 4.412 4.640 -0.009 0.000 0.189 65 D C 1.780 178.076 176.300 -0.007 0.000 1.006 65 D CA 1.554 55.559 54.000 0.008 0.000 0.855 65 D CB -0.280 40.531 40.800 0.019 0.000 0.946 65 D HN 0.223 nan 8.370 nan 0.000 0.448 66 K N 0.112 120.505 120.400 -0.012 0.000 2.113 66 K HA -0.145 4.169 4.320 -0.009 0.000 0.208 66 K C 2.367 178.931 176.600 -0.061 0.000 1.047 66 K CA 0.738 57.013 56.287 -0.019 0.000 0.928 66 K CB -0.185 32.320 32.500 0.007 0.000 0.716 66 K HN 0.183 nan 8.250 nan 0.000 0.446 67 L N 0.145 121.283 121.223 -0.141 0.000 1.961 67 L HA -0.156 4.179 4.340 -0.009 0.000 0.209 67 L C 2.587 179.451 176.870 -0.010 0.000 1.075 67 L CA 1.153 55.918 54.840 -0.124 0.000 0.749 67 L CB -0.797 41.137 42.059 -0.210 0.000 0.890 67 L HN 0.197 nan 8.230 nan 0.000 0.433 68 A N 0.168 122.995 122.820 0.012 0.000 1.985 68 A HA -0.350 3.965 4.320 -0.009 0.000 0.223 68 A C 2.399 180.010 177.584 0.046 0.000 1.189 68 A CA 2.449 54.515 52.037 0.049 0.000 0.658 68 A CB -0.892 18.130 19.000 0.038 0.000 0.820 68 A HN 0.543 nan 8.150 nan 0.000 0.464 69 A N -1.235 121.601 122.820 0.028 0.000 1.929 69 A HA -0.005 4.309 4.320 -0.009 0.000 0.216 69 A C 1.798 179.405 177.584 0.038 0.000 1.176 69 A CA 1.702 53.757 52.037 0.031 0.000 0.628 69 A CB -0.262 18.752 19.000 0.023 0.000 0.816 69 A HN 0.442 nan 8.150 nan 0.000 0.444 70 E N -0.393 119.828 120.200 0.036 0.000 2.445 70 E HA 0.107 4.452 4.350 -0.009 0.000 0.189 70 E C 1.719 178.352 176.600 0.056 0.000 1.069 70 E CA 0.029 56.455 56.400 0.044 0.000 0.871 70 E CB -0.121 29.605 29.700 0.043 0.000 0.991 70 E HN 0.553 nan 8.360 nan 0.000 0.481 71 R N -0.046 120.496 120.500 0.070 0.000 2.161 71 R HA 0.097 4.431 4.340 -0.009 0.000 0.213 71 R C 0.306 176.653 176.300 0.079 0.000 1.055 71 R CA 0.183 56.339 56.100 0.093 0.000 0.996 71 R CB -0.013 30.360 30.300 0.123 0.000 0.901 71 R HN 0.120 nan 8.270 nan 0.000 0.456 72 N N 1.934 120.671 118.700 0.061 0.000 2.458 72 N HA -0.007 4.728 4.740 -0.009 0.000 0.258 72 N C -0.391 175.101 175.510 -0.030 0.000 1.219 72 N CA 0.475 53.547 53.050 0.036 0.000 0.902 72 N CB 0.843 39.352 38.487 0.037 0.000 1.076 72 N HN 0.067 nan 8.380 nan 0.000 0.455 73 L N 4.013 125.163 121.223 -0.122 0.000 2.281 73 L HA 0.292 4.627 4.340 -0.009 0.000 0.285 73 L C -1.866 174.897 176.870 -0.178 0.000 1.074 73 L CA -1.681 53.026 54.840 -0.221 0.000 0.817 73 L CB 0.489 42.264 42.059 -0.473 0.000 1.168 73 L HN 0.202 nan 8.230 nan 0.000 0.434 74 P HA -0.029 nan 4.420 nan 0.000 0.267 74 P C 0.303 177.528 177.300 -0.125 0.000 1.201 74 P CA -0.080 62.966 63.100 -0.089 0.000 0.775 74 P CB 0.679 32.334 31.700 -0.075 0.000 0.854 75 E N 1.338 121.533 120.200 -0.008 0.000 2.055 75 E HA -0.304 4.040 4.350 -0.009 0.000 0.209 75 E C 1.821 178.411 176.600 -0.017 0.000 1.036 75 E CA 2.112 58.514 56.400 0.003 0.000 0.849 75 E CB -1.007 28.727 29.700 0.057 0.000 0.767 75 E HN 0.653 nan 8.360 nan 0.000 0.461 76 H N 0.236 119.270 119.070 -0.060 0.000 2.456 76 H HA -0.027 4.524 4.556 -0.009 0.000 0.296 76 H C 1.805 177.079 175.328 -0.089 0.000 1.079 76 H CA 1.123 57.131 56.048 -0.066 0.000 1.322 76 H CB -0.211 29.523 29.762 -0.047 0.000 1.388 76 H HN 0.118 nan 8.280 nan 0.000 0.538 77 I N 1.723 121.896 120.570 -0.661 0.000 2.163 77 I HA -0.190 3.975 4.170 -0.009 0.000 0.240 77 I C 2.682 178.603 176.117 -0.326 0.000 1.081 77 I CA 1.097 62.092 61.300 -0.508 0.000 1.353 77 I CB -1.130 36.581 38.000 -0.481 0.000 1.054 77 I HN 0.302 nan 8.210 nan 0.000 0.407 78 E N 1.031 121.035 120.200 -0.326 0.000 2.086 78 E HA -0.310 4.035 4.350 -0.009 0.000 0.200 78 E C 2.403 178.849 176.600 -0.255 0.000 1.012 78 E CA 1.794 58.001 56.400 -0.322 0.000 0.812 78 E CB -0.019 29.504 29.700 -0.294 0.000 0.743 78 E HN 0.248 nan 8.360 nan 0.000 0.453 79 R N 0.404 120.784 120.500 -0.200 0.000 2.073 79 R HA -0.114 4.221 4.340 -0.009 0.000 0.234 79 R C 2.632 178.809 176.300 -0.206 0.000 1.134 79 R CA 1.348 57.341 56.100 -0.177 0.000 0.952 79 R CB -0.404 29.843 30.300 -0.089 0.000 0.850 79 R HN 0.302 nan 8.270 nan 0.000 0.433 80 L N 0.622 121.742 121.223 -0.171 0.000 1.989 80 L HA -0.229 4.106 4.340 -0.009 0.000 0.211 80 L C 2.110 178.865 176.870 -0.192 0.000 1.071 80 L CA 1.804 56.556 54.840 -0.146 0.000 0.749 80 L CB -0.377 41.612 42.059 -0.117 0.000 0.890 80 L HN 0.360 nan 8.230 nan 0.000 0.431 81 I N -0.070 120.367 120.570 -0.223 0.000 2.229 81 I HA -0.414 3.750 4.170 -0.009 0.000 0.250 81 I C 2.435 178.329 176.117 -0.370 0.000 1.096 81 I CA 1.717 62.879 61.300 -0.230 0.000 1.358 81 I CB -0.296 37.583 38.000 -0.202 0.000 1.047 81 I HN 0.523 nan 8.210 nan 0.000 0.422 82 Q N -0.439 119.017 119.800 -0.573 0.000 2.354 82 Q HA -0.035 4.300 4.340 -0.009 0.000 0.203 82 Q C 2.292 178.056 176.000 -0.393 0.000 0.933 82 Q CA 0.902 56.145 55.803 -0.933 0.000 0.901 82 Q CB 0.130 27.999 28.738 -1.449 0.000 1.007 82 Q HN 0.403 nan 8.270 nan 0.000 0.495 83 S N 1.172 116.728 115.700 -0.241 0.000 2.356 83 S HA -0.059 4.406 4.470 -0.009 0.000 0.223 83 S C 0.834 175.399 174.600 -0.057 0.000 1.032 83 S CA 0.536 58.671 58.200 -0.108 0.000 1.005 83 S CB -0.199 62.953 63.200 -0.080 0.000 0.867 83 S HN 0.311 nan 8.310 nan 0.000 0.449 84 L N 4.443 125.624 121.223 -0.071 0.000 2.660 84 L HA 0.065 4.400 4.340 -0.009 0.000 0.272 84 L C -1.894 174.996 176.870 0.033 0.000 1.194 84 L CA -1.248 53.580 54.840 -0.020 0.000 0.945 84 L CB -0.284 41.757 42.059 -0.029 0.000 1.212 84 L HN 0.151 nan 8.230 nan 0.000 0.490 85 P HA -0.096 nan 4.420 nan 0.000 0.267 85 P C 0.177 177.531 177.300 0.089 0.000 1.201 85 P CA -0.104 63.040 63.100 0.073 0.000 0.775 85 P CB 0.617 32.346 31.700 0.047 0.000 0.854 86 N N 1.067 119.828 118.700 0.102 0.000 2.430 86 N HA -0.147 4.588 4.740 -0.009 0.000 0.186 86 N C 0.499 176.044 175.510 0.059 0.000 1.032 86 N CA 0.788 53.892 53.050 0.090 0.000 0.893 86 N CB -0.393 38.133 38.487 0.066 0.000 0.957 86 N HN 0.615 nan 8.380 nan 0.000 0.442 87 N N 0.020 118.748 118.700 0.047 0.000 3.229 87 N HA 0.249 4.983 4.740 -0.009 0.000 0.275 87 N C -0.756 174.775 175.510 0.035 0.000 1.225 87 N CA -0.158 52.913 53.050 0.035 0.000 1.119 87 N CB 0.429 38.932 38.487 0.026 0.000 1.392 87 N HN -0.034 nan 8.380 nan 0.000 0.520 88 M N 1.773 121.398 119.600 0.040 0.000 2.272 88 M HA 0.138 4.613 4.480 -0.009 0.000 0.240 88 M C -1.693 174.632 176.300 0.042 0.000 0.991 88 M CA -0.613 54.710 55.300 0.037 0.000 1.008 88 M CB 1.357 33.979 32.600 0.037 0.000 2.221 88 M HN 0.246 nan 8.290 nan 0.000 0.469 89 D N 2.850 123.273 120.400 0.038 0.000 2.474 89 D HA -0.077 4.558 4.640 -0.009 0.000 0.232 89 D C 0.652 176.981 176.300 0.048 0.000 1.177 89 D CA 0.412 54.437 54.000 0.042 0.000 0.876 89 D CB 0.750 41.577 40.800 0.045 0.000 1.208 89 D HN 0.550 nan 8.370 nan 0.000 0.464 90 D N 0.620 121.050 120.400 0.051 0.000 2.265 90 D HA -0.169 4.466 4.640 -0.009 0.000 0.208 90 D C 1.653 177.990 176.300 0.062 0.000 0.977 90 D CA 0.880 54.914 54.000 0.056 0.000 0.871 90 D CB 0.106 40.937 40.800 0.051 0.000 0.925 90 D HN 0.311 nan 8.370 nan 0.000 0.485 91 M N 0.525 120.164 119.600 0.066 0.000 2.115 91 M HA -0.061 4.413 4.480 -0.009 0.000 0.261 91 M C 2.457 178.791 176.300 0.056 0.000 1.079 91 M CA 0.809 56.154 55.300 0.074 0.000 1.143 91 M CB -0.972 31.678 32.600 0.083 0.000 1.332 91 M HN -0.173 nan 8.290 nan 0.000 0.421 92 S N 0.468 116.195 115.700 0.045 0.000 2.407 92 S HA -0.124 4.341 4.470 -0.009 0.000 0.235 92 S C 2.068 176.683 174.600 0.025 0.000 1.036 92 S CA 1.256 59.474 58.200 0.031 0.000 1.013 92 S CB -0.417 62.800 63.200 0.027 0.000 0.820 92 S HN 0.247 nan 8.310 nan 0.000 0.476 93 V N 1.561 121.493 119.914 0.030 0.000 2.256 93 V HA -0.057 4.057 4.120 -0.009 0.000 0.240 93 V C 2.152 178.256 176.094 0.017 0.000 1.036 93 V CA 1.319 63.630 62.300 0.019 0.000 1.008 93 V CB -0.675 31.163 31.823 0.025 0.000 0.648 93 V HN 0.415 nan 8.190 nan 0.000 0.453 94 L N 0.279 121.523 121.223 0.035 0.000 2.054 94 L HA -0.329 4.006 4.340 -0.009 0.000 0.220 94 L C 2.859 179.745 176.870 0.027 0.000 1.081 94 L CA 2.393 57.257 54.840 0.041 0.000 0.780 94 L CB -0.451 41.652 42.059 0.074 0.000 0.893 94 L HN 0.354 nan 8.230 nan 0.000 0.438 95 R N -0.777 119.740 120.500 0.027 0.000 2.080 95 R HA -0.186 4.148 4.340 -0.009 0.000 0.236 95 R C 1.994 178.285 176.300 -0.015 0.000 1.137 95 R CA 2.425 58.527 56.100 0.005 0.000 0.943 95 R CB -0.607 29.696 30.300 0.005 0.000 0.846 95 R HN 0.418 nan 8.270 nan 0.000 0.431 96 T N 1.171 115.719 114.554 -0.011 0.000 2.545 96 T HA -0.131 4.214 4.350 -0.009 0.000 0.261 96 T C 2.016 176.697 174.700 -0.031 0.000 1.097 96 T CA 1.854 63.942 62.100 -0.021 0.000 1.189 96 T CB -0.574 68.285 68.868 -0.016 0.000 0.863 96 T HN 0.081 nan 8.240 nan 0.000 0.405 97 V N 1.427 121.321 119.914 -0.034 0.000 2.236 97 V HA -0.243 3.872 4.120 -0.009 0.000 0.255 97 V C 2.708 178.768 176.094 -0.057 0.000 1.068 97 V CA 1.920 64.189 62.300 -0.052 0.000 1.044 97 V CB -1.186 30.604 31.823 -0.055 0.000 0.653 97 V HN 0.316 nan 8.190 nan 0.000 0.448 98 V N -0.228 119.660 119.914 -0.044 0.000 2.250 98 V HA -0.338 3.776 4.120 -0.009 0.000 0.250 98 V C 2.722 178.764 176.094 -0.086 0.000 1.060 98 V CA 2.626 64.891 62.300 -0.057 0.000 1.030 98 V CB -0.888 30.914 31.823 -0.035 0.000 0.643 98 V HN 0.680 nan 8.190 nan 0.000 0.445 99 S N -0.185 115.471 115.700 -0.073 0.000 2.387 99 S HA -0.258 4.207 4.470 -0.009 0.000 0.230 99 S C 2.063 176.622 174.600 -0.068 0.000 1.035 99 S CA 1.723 59.876 58.200 -0.078 0.000 1.014 99 S CB -0.434 62.733 63.200 -0.056 0.000 0.836 99 S HN 0.674 nan 8.310 nan 0.000 0.466 100 A N 1.053 123.843 122.820 -0.049 0.000 2.076 100 A HA 0.025 4.340 4.320 -0.009 0.000 0.220 100 A C 2.108 179.690 177.584 -0.003 0.000 1.160 100 A CA 1.366 53.393 52.037 -0.017 0.000 0.653 100 A CB -0.671 18.316 19.000 -0.022 0.000 0.801 100 A HN 0.627 nan 8.150 nan 0.000 0.455 101 L N -0.405 120.780 121.223 -0.063 0.000 2.217 101 L HA 0.002 4.337 4.340 -0.009 0.000 0.211 101 L C 1.756 178.559 176.870 -0.111 0.000 1.107 101 L CA 0.102 54.899 54.840 -0.072 0.000 0.783 101 L CB -0.819 41.152 42.059 -0.146 0.000 0.919 101 L HN 0.456 nan 8.230 nan 0.000 0.442 102 G N 0.934 109.628 108.800 -0.176 0.000 2.202 102 G HA2 0.151 4.106 3.960 -0.009 0.000 0.251 102 G HA3 0.151 4.106 3.960 -0.009 0.000 0.251 102 G C -0.067 174.873 174.900 0.066 0.000 1.219 102 G CA -0.037 44.982 45.100 -0.135 0.000 0.943 102 G HN 0.353 nan 8.290 nan 0.000 0.465 103 E N 1.500 121.843 120.200 0.239 0.000 2.892 103 E HA 0.189 4.534 4.350 -0.009 0.000 0.160 103 E C 0.698 177.405 176.600 0.179 0.000 0.783 103 E CA -0.945 55.570 56.400 0.192 0.000 0.983 103 E CB 0.578 30.401 29.700 0.205 0.000 1.958 103 E HN 0.331 nan 8.360 nan 0.000 0.371 104 N N 0.438 119.209 118.700 0.119 0.000 2.368 104 N HA -0.040 4.695 4.740 -0.009 0.000 0.176 104 N C 1.626 177.167 175.510 0.052 0.000 1.021 104 N CA 1.020 54.116 53.050 0.077 0.000 0.888 104 N CB -0.276 38.236 38.487 0.041 0.000 0.995 104 N HN 0.235 nan 8.380 nan 0.000 0.437 105 T N 0.510 115.070 114.554 0.011 0.000 2.802 105 T HA -0.164 4.181 4.350 -0.009 0.000 0.269 105 T C 0.224 174.739 174.700 -0.309 0.000 1.062 105 T CA 1.209 63.206 62.100 -0.172 0.000 1.133 105 T CB -0.376 68.307 68.868 -0.308 0.000 0.852 105 T HN 0.274 nan 8.240 nan 0.000 0.485 106 Y N 1.666 121.985 120.300 0.030 0.000 2.594 106 Y HA 0.489 5.034 4.550 -0.009 0.000 0.342 106 Y C 0.779 176.705 175.900 0.043 0.000 1.010 106 Y CA -0.809 57.310 58.100 0.031 0.000 1.270 106 Y CB 0.519 38.996 38.460 0.027 0.000 1.125 106 Y HN -0.057 nan 8.280 nan 0.000 0.513 107 T N 1.320 115.946 114.554 0.119 0.000 2.844 107 T HA 0.205 4.550 4.350 -0.009 0.000 0.274 107 T C 0.981 175.783 174.700 0.170 0.000 0.991 107 T CA -0.542 61.639 62.100 0.135 0.000 0.983 107 T CB 0.561 69.491 68.868 0.104 0.000 1.310 107 T HN 0.361 nan 8.240 nan 0.000 0.596 108 F N 1.899 121.882 119.950 0.055 0.000 2.005 108 F HA -0.044 4.480 4.527 -0.006 0.000 0.297 108 F C 1.140 176.944 175.800 0.005 0.000 1.175 108 F CA 1.762 59.781 58.000 0.032 0.000 1.192 108 F CB -1.352 37.677 39.000 0.048 0.000 0.953 108 F HN 0.711 nan 8.300 nan 0.000 0.504 109 H N 3.140 121.828 119.070 -0.637 0.000 3.145 109 H HA 0.172 4.722 4.556 -0.009 0.000 0.263 109 H C -2.070 173.074 175.328 -0.307 0.000 1.057 109 H CA -1.350 54.252 56.048 -0.744 0.000 1.477 109 H CB -0.153 29.294 29.762 -0.524 0.000 1.529 109 H HN 0.108 nan 8.280 nan 0.000 0.508 110 P HA 0.046 nan 4.420 nan 0.000 0.269 110 P C -0.821 176.462 177.300 -0.028 0.000 1.215 110 P CA -0.114 62.945 63.100 -0.068 0.000 0.780 110 P CB 1.384 33.047 31.700 -0.061 0.000 0.898 111 K N 0.950 121.350 120.400 -0.000 0.000 2.371 111 K HA 0.292 4.607 4.320 -0.009 0.000 0.251 111 K C 1.299 177.920 176.600 0.034 0.000 0.934 111 K CA -0.668 55.623 56.287 0.007 0.000 0.798 111 K CB 1.325 33.814 32.500 -0.020 0.000 1.204 111 K HN 0.260 nan 8.250 nan 0.000 0.427 112 T N 1.330 115.915 114.554 0.051 0.000 2.624 112 T HA -0.212 4.133 4.350 -0.009 0.000 0.268 112 T C 1.504 176.270 174.700 0.110 0.000 1.041 112 T CA 1.440 63.593 62.100 0.087 0.000 1.159 112 T CB -0.080 68.897 68.868 0.182 0.000 0.863 112 T HN 0.573 nan 8.240 nan 0.000 0.434 113 E N 0.959 121.215 120.200 0.094 0.000 2.172 113 E HA -0.255 4.090 4.350 -0.009 0.000 0.213 113 E C 2.167 178.814 176.600 0.077 0.000 1.051 113 E CA 1.853 58.297 56.400 0.073 0.000 0.860 113 E CB -0.265 29.447 29.700 0.019 0.000 0.755 113 E HN 0.675 nan 8.360 nan 0.000 0.462 114 E N 0.031 120.272 120.200 0.068 0.000 2.006 114 E HA -0.118 4.227 4.350 -0.009 0.000 0.192 114 E C 2.138 178.849 176.600 0.185 0.000 0.993 114 E CA 0.934 57.433 56.400 0.165 0.000 0.808 114 E CB -0.267 29.544 29.700 0.186 0.000 0.764 114 E HN 0.272 nan 8.360 nan 0.000 0.449 115 A N 1.313 124.212 122.820 0.131 0.000 2.009 115 A HA -0.245 4.070 4.320 -0.009 0.000 0.222 115 A C 2.162 179.810 177.584 0.106 0.000 1.175 115 A CA 1.421 53.521 52.037 0.104 0.000 0.651 115 A CB -0.799 18.226 19.000 0.042 0.000 0.815 115 A HN 0.183 nan 8.150 nan 0.000 0.459 116 I N -1.738 118.899 120.570 0.111 0.000 2.141 116 I HA -0.222 3.943 4.170 -0.009 0.000 0.236 116 I C 2.637 178.795 176.117 0.069 0.000 1.071 116 I CA 1.515 62.864 61.300 0.082 0.000 1.345 116 I CB -0.490 37.559 38.000 0.080 0.000 1.066 116 I HN 0.392 nan 8.210 nan 0.000 0.406 117 R N 1.256 121.812 120.500 0.094 0.000 2.168 117 R HA -0.260 4.074 4.340 -0.009 0.000 0.242 117 R C 2.373 178.730 176.300 0.096 0.000 1.123 117 R CA 2.142 58.302 56.100 0.100 0.000 0.928 117 R CB -0.673 29.720 30.300 0.153 0.000 0.873 117 R HN 0.263 nan 8.270 nan 0.000 0.434 118 L N 0.383 121.674 121.223 0.112 0.000 1.965 118 L HA -0.316 4.018 4.340 -0.009 0.000 0.226 118 L C 2.640 179.571 176.870 0.101 0.000 1.083 118 L CA 2.068 56.965 54.840 0.095 0.000 0.790 118 L CB -0.646 41.474 42.059 0.102 0.000 0.898 118 L HN 0.383 nan 8.230 nan 0.000 0.439 119 I N -0.387 120.247 120.570 0.106 0.000 2.181 119 I HA -0.399 3.765 4.170 -0.009 0.000 0.247 119 I C 2.700 178.892 176.117 0.124 0.000 1.081 119 I CA 1.601 62.967 61.300 0.111 0.000 1.340 119 I CB -0.503 37.550 38.000 0.088 0.000 1.036 119 I HN 0.354 nan 8.210 nan 0.000 0.417 120 A N 0.105 122.981 122.820 0.094 0.000 1.929 120 A HA -0.133 4.182 4.320 -0.009 0.000 0.216 120 A C 2.346 180.023 177.584 0.156 0.000 1.176 120 A CA 1.280 53.399 52.037 0.137 0.000 0.628 120 A CB -0.537 18.498 19.000 0.059 0.000 0.816 120 A HN 0.492 nan 8.150 nan 0.000 0.444 121 I N -0.802 119.830 120.570 0.103 0.000 2.584 121 I HA -0.125 4.040 4.170 -0.009 0.000 0.255 121 I C 2.207 178.365 176.117 0.069 0.000 1.145 121 I CA 1.440 62.787 61.300 0.078 0.000 1.462 121 I CB -0.147 37.881 38.000 0.047 0.000 1.102 121 I HN 0.312 nan 8.210 nan 0.000 0.433 122 T N 3.156 117.753 114.554 0.072 0.000 2.536 122 T HA -0.184 4.161 4.350 -0.009 0.000 0.263 122 T C -0.454 174.261 174.700 0.025 0.000 1.115 122 T CA 2.318 64.449 62.100 0.052 0.000 1.180 122 T CB -2.032 66.872 68.868 0.061 0.000 0.864 122 T HN 0.374 nan 8.240 nan 0.000 0.419 123 P HA -0.140 nan 4.420 nan 0.000 0.216 123 P C 1.657 179.038 177.300 0.135 0.000 1.154 123 P CA 1.613 64.660 63.100 -0.087 0.000 0.865 123 P CB -0.242 31.280 31.700 -0.296 0.000 0.789 124 S N 0.246 116.031 115.700 0.143 0.000 2.359 124 S HA -0.151 4.314 4.470 -0.009 0.000 0.223 124 S C 2.096 176.842 174.600 0.243 0.000 1.039 124 S CA 1.413 59.755 58.200 0.236 0.000 1.042 124 S CB -0.923 62.396 63.200 0.198 0.000 0.915 124 S HN 0.063 nan 8.310 nan 0.000 0.439 125 I N 2.014 122.654 120.570 0.116 0.000 2.052 125 I HA -0.230 3.934 4.170 -0.009 0.000 0.235 125 I C 2.287 178.479 176.117 0.125 0.000 1.046 125 I CA 1.548 62.893 61.300 0.074 0.000 1.308 125 I CB -1.573 36.446 38.000 0.032 0.000 1.031 125 I HN 0.276 nan 8.210 nan 0.000 0.395 126 I N 1.035 121.675 120.570 0.117 0.000 2.130 126 I HA -0.405 3.760 4.170 -0.009 0.000 0.241 126 I C 2.831 179.022 176.117 0.123 0.000 1.023 126 I CA 2.125 63.501 61.300 0.127 0.000 1.293 126 I CB -0.645 37.457 38.000 0.170 0.000 1.001 126 I HN 0.305 nan 8.210 nan 0.000 0.407 127 A N 0.022 122.935 122.820 0.156 0.000 1.828 127 A HA -0.249 4.066 4.320 -0.009 0.000 0.215 127 A C 2.161 179.779 177.584 0.056 0.000 1.203 127 A CA 1.553 53.620 52.037 0.050 0.000 0.614 127 A CB -1.378 17.638 19.000 0.027 0.000 0.844 127 A HN 0.391 nan 8.150 nan 0.000 0.445 128 Y N -0.042 120.263 120.300 0.008 0.000 2.173 128 Y HA -0.323 4.222 4.550 -0.008 0.000 0.282 128 Y C 2.669 178.600 175.900 0.051 0.000 1.192 128 Y CA 2.411 60.522 58.100 0.017 0.000 1.176 128 Y CB -0.266 38.193 38.460 -0.001 0.000 0.969 128 Y HN 0.392 nan 8.280 nan 0.000 0.519 129 R N 0.892 121.513 120.500 0.203 0.000 2.062 129 R HA -0.121 4.214 4.340 -0.009 0.000 0.231 129 R C 2.128 178.516 176.300 0.148 0.000 1.136 129 R CA 1.808 58.004 56.100 0.160 0.000 0.948 129 R CB -0.590 29.770 30.300 0.100 0.000 0.845 129 R HN 0.062 nan 8.270 nan 0.000 0.430 130 K N 0.583 121.022 120.400 0.065 0.000 2.034 130 K HA -0.114 4.201 4.320 -0.009 0.000 0.214 130 K C 2.070 178.666 176.600 -0.007 0.000 1.051 130 K CA 1.921 58.207 56.287 -0.003 0.000 0.931 130 K CB -0.246 32.197 32.500 -0.094 0.000 0.715 130 K HN 0.164 nan 8.250 nan 0.000 0.446 131 R N -0.545 119.943 120.500 -0.019 0.000 2.103 131 R HA -0.211 4.124 4.340 -0.009 0.000 0.234 131 R C 2.201 178.523 176.300 0.036 0.000 1.132 131 R CA 1.844 57.920 56.100 -0.040 0.000 0.925 131 R CB -1.150 29.096 30.300 -0.091 0.000 0.842 131 R HN 0.537 nan 8.270 nan 0.000 0.430 132 W N 2.546 123.820 121.300 -0.043 0.000 2.290 132 W HA -0.324 4.331 4.660 -0.008 0.000 0.323 132 W C 2.140 178.644 176.519 -0.025 0.000 1.260 132 W CA 2.793 60.127 57.345 -0.018 0.000 1.266 132 W CB -0.695 28.774 29.460 0.015 0.000 1.149 132 W HN 0.274 nan 8.180 nan 0.000 0.482 133 T N -0.132 114.467 114.554 0.075 0.000 2.720 133 T HA -0.228 4.117 4.350 -0.009 0.000 0.268 133 T C 1.833 176.445 174.700 -0.147 0.000 1.037 133 T CA 1.641 63.715 62.100 -0.044 0.000 1.144 133 T CB -0.800 68.101 68.868 0.055 0.000 0.864 133 T HN 0.230 nan 8.240 nan 0.000 0.444 134 R N 1.194 121.625 120.500 -0.115 0.000 2.328 134 R HA 0.251 4.585 4.340 -0.009 0.000 0.206 134 R C 1.815 178.014 176.300 -0.168 0.000 0.990 134 R CA 0.346 56.370 56.100 -0.127 0.000 1.085 134 R CB -0.663 29.572 30.300 -0.108 0.000 0.998 134 R HN 0.690 nan 8.270 nan 0.000 0.484 135 G N 1.607 110.254 108.800 -0.256 0.000 2.244 135 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.274 135 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.274 135 G C -0.116 174.667 174.900 -0.195 0.000 1.002 135 G CA 0.620 45.547 45.100 -0.288 0.000 0.740 135 G HN 0.439 nan 8.290 nan 0.000 0.516 136 E N -0.458 119.651 120.200 -0.151 0.000 2.318 136 E HA 0.422 4.767 4.350 -0.009 0.000 0.265 136 E C 0.589 177.135 176.600 -0.090 0.000 1.069 136 E CA -0.561 55.768 56.400 -0.117 0.000 0.893 136 E CB 0.633 30.259 29.700 -0.123 0.000 1.076 136 E HN 0.383 nan 8.360 nan 0.000 0.414 137 Q N 0.801 120.554 119.800 -0.078 0.000 2.327 137 Q HA 0.299 4.634 4.340 -0.009 0.000 0.254 137 Q C -0.855 175.102 176.000 -0.073 0.000 0.952 137 Q CA -0.537 55.239 55.803 -0.044 0.000 0.884 137 Q CB 0.968 29.682 28.738 -0.040 0.000 1.224 137 Q HN 0.607 nan 8.270 nan 0.000 0.422 138 A N 4.158 126.959 122.820 -0.032 0.000 2.445 138 A HA 0.272 4.587 4.320 -0.009 0.000 0.242 138 A C -0.408 177.024 177.584 -0.253 0.000 1.075 138 A CA -0.066 51.878 52.037 -0.155 0.000 0.777 138 A CB 0.273 19.267 19.000 -0.011 0.000 1.013 138 A HN 0.643 nan 8.150 nan 0.000 0.493 139 I N 1.640 121.928 120.570 -0.471 0.000 2.389 139 I HA 0.401 4.566 4.170 -0.009 0.000 0.288 139 I C 0.693 176.567 176.117 -0.404 0.000 0.999 139 I CA -0.308 60.749 61.300 -0.406 0.000 1.129 139 I CB 0.795 38.475 38.000 -0.534 0.000 1.288 139 I HN 0.735 nan 8.210 nan 0.000 0.444 140 A N 9.733 132.498 122.820 -0.091 0.000 2.388 140 A HA 0.636 4.951 4.320 -0.009 0.000 0.257 140 A C -2.081 175.638 177.584 0.226 0.000 1.095 140 A CA -0.965 51.151 52.037 0.133 0.000 0.791 140 A CB -0.246 18.865 19.000 0.186 0.000 1.029 140 A HN 0.515 nan 8.150 nan 0.000 0.489 141 P HA 0.194 nan 4.420 nan 0.000 0.272 141 P C -0.401 177.053 177.300 0.257 0.000 1.254 141 P CA 0.008 63.291 63.100 0.303 0.000 0.795 141 P CB 0.749 32.599 31.700 0.249 0.000 1.022 142 S N -2.127 113.693 115.700 0.200 0.000 2.614 142 S HA 0.246 4.711 4.470 -0.009 0.000 0.275 142 S C 0.676 175.275 174.600 -0.001 0.000 1.161 142 S CA -0.389 57.842 58.200 0.051 0.000 0.969 142 S CB 0.799 63.938 63.200 -0.101 0.000 1.059 142 S HN 0.398 nan 8.310 nan 0.000 0.482 143 S N 1.927 117.622 115.700 -0.009 0.000 2.571 143 S HA -0.199 4.266 4.470 -0.009 0.000 0.245 143 S C 1.633 176.195 174.600 -0.064 0.000 0.976 143 S CA 0.948 59.142 58.200 -0.010 0.000 0.954 143 S CB -0.753 62.444 63.200 -0.005 0.000 0.756 143 S HN 0.907 nan 8.310 nan 0.000 0.535 144 Q N -0.164 119.529 119.800 -0.178 0.000 2.163 144 Q HA 0.081 4.416 4.340 -0.009 0.000 0.198 144 Q C 0.223 176.053 176.000 -0.282 0.000 0.954 144 Q CA 0.381 56.004 55.803 -0.301 0.000 0.851 144 Q CB -0.352 28.073 28.738 -0.520 0.000 0.928 144 Q HN 0.670 nan 8.270 nan 0.000 0.459 145 Y N 0.869 121.134 120.300 -0.058 0.000 2.418 145 Y HA 0.491 5.036 4.550 -0.009 0.000 0.327 145 Y C 1.484 177.395 175.900 0.019 0.000 1.309 145 Y CA -0.873 57.203 58.100 -0.039 0.000 1.423 145 Y CB 0.489 38.905 38.460 -0.075 0.000 1.423 145 Y HN 0.068 nan 8.280 nan 0.000 0.532 146 G N -1.055 107.886 108.800 0.236 0.000 2.481 146 G HA2 -0.065 3.890 3.960 -0.009 0.000 0.251 146 G HA3 -0.065 3.890 3.960 -0.009 0.000 0.251 146 G C 0.558 175.582 174.900 0.206 0.000 1.492 146 G CA 0.134 45.344 45.100 0.184 0.000 1.060 146 G HN 0.828 nan 8.290 nan 0.000 0.553 147 H N -1.876 117.252 119.070 0.098 0.000 2.355 147 H HA 0.030 4.581 4.556 -0.009 0.000 0.312 147 H C 2.598 177.933 175.328 0.012 0.000 1.051 147 H CA 1.102 57.181 56.048 0.051 0.000 1.389 147 H CB 0.201 29.980 29.762 0.029 0.000 1.455 147 H HN 0.120 nan 8.280 nan 0.000 0.575 148 V N 1.579 121.487 119.914 -0.010 0.000 2.490 148 V HA -0.194 3.921 4.120 -0.009 0.000 0.250 148 V C 2.392 178.515 176.094 0.049 0.000 1.061 148 V CA 2.174 64.442 62.300 -0.053 0.000 1.064 148 V CB -0.533 31.297 31.823 0.012 0.000 0.670 148 V HN 0.460 nan 8.190 nan 0.000 0.461 149 E N 0.609 120.838 120.200 0.049 0.000 2.107 149 E HA -0.226 4.118 4.350 -0.009 0.000 0.191 149 E C 2.241 178.878 176.600 0.062 0.000 0.982 149 E CA 1.042 57.453 56.400 0.019 0.000 0.809 149 E CB -0.205 29.484 29.700 -0.018 0.000 0.756 149 E HN 0.632 nan 8.360 nan 0.000 0.459 150 N N 0.072 118.841 118.700 0.114 0.000 2.166 150 N HA -0.223 4.512 4.740 -0.009 0.000 0.186 150 N C 1.868 177.509 175.510 0.218 0.000 1.019 150 N CA 1.097 54.270 53.050 0.206 0.000 0.856 150 N CB -0.328 38.279 38.487 0.200 0.000 0.993 150 N HN 0.259 nan 8.380 nan 0.000 0.426 151 Y N 0.883 121.168 120.300 -0.025 0.000 2.207 151 Y HA -0.246 4.299 4.550 -0.009 0.000 0.287 151 Y C 2.174 178.140 175.900 0.108 0.000 1.156 151 Y CA 1.473 59.561 58.100 -0.020 0.000 1.182 151 Y CB -1.008 37.389 38.460 -0.104 0.000 0.979 151 Y HN 0.135 nan 8.280 nan 0.000 0.521 152 Y N -0.722 119.547 120.300 -0.051 0.000 2.109 152 Y HA -0.287 4.258 4.550 -0.009 0.000 0.285 152 Y C 2.567 178.430 175.900 -0.063 0.000 1.131 152 Y CA 2.175 60.224 58.100 -0.086 0.000 1.121 152 Y CB -1.289 37.130 38.460 -0.068 0.000 0.987 152 Y HN 0.223 nan 8.280 nan 0.000 0.495 153 Y N 0.510 120.813 120.300 0.005 0.000 2.069 153 Y HA -0.386 4.158 4.550 -0.009 0.000 0.278 153 Y C 2.177 178.012 175.900 -0.108 0.000 1.175 153 Y CA 2.433 60.492 58.100 -0.068 0.000 1.134 153 Y CB -0.719 37.698 38.460 -0.071 0.000 0.965 153 Y HN 0.189 nan 8.280 nan 0.000 0.498 154 M N -0.584 118.919 119.600 -0.161 0.000 2.632 154 M HA -0.130 4.345 4.480 -0.009 0.000 0.256 154 M C 1.716 177.803 176.300 -0.355 0.000 1.080 154 M CA 1.005 56.111 55.300 -0.323 0.000 1.084 154 M CB -0.110 32.425 32.600 -0.109 0.000 1.439 154 M HN 0.372 nan 8.290 nan 0.000 0.509 155 L N -1.262 119.736 121.223 -0.375 0.000 2.388 155 L HA -0.003 4.332 4.340 -0.009 0.000 0.209 155 L C 2.520 179.141 176.870 -0.415 0.000 1.061 155 L CA 1.131 55.718 54.840 -0.423 0.000 0.834 155 L CB -0.010 41.709 42.059 -0.567 0.000 1.029 155 L HN 0.367 nan 8.230 nan 0.000 0.473 156 T N -5.409 108.868 114.554 -0.462 0.000 3.071 156 T HA 0.273 4.618 4.350 -0.009 0.000 0.239 156 T C 1.406 175.941 174.700 -0.275 0.000 0.997 156 T CA 0.725 62.591 62.100 -0.389 0.000 1.134 156 T CB 0.899 69.436 68.868 -0.553 0.000 0.928 156 T HN 0.277 nan 8.240 nan 0.000 0.453 157 G N 1.068 109.701 108.800 -0.278 0.000 2.192 157 G HA2 -0.114 3.841 3.960 -0.009 0.000 0.193 157 G HA3 -0.114 3.841 3.960 -0.009 0.000 0.193 157 G C -0.204 174.737 174.900 0.068 0.000 0.999 157 G CA 0.038 45.005 45.100 -0.222 0.000 0.659 157 G HN 0.705 nan 8.290 nan 0.000 0.503 158 E N -0.127 120.140 120.200 0.111 0.000 2.316 158 E HA 0.645 4.990 4.350 -0.009 0.000 0.258 158 E C -0.333 176.402 176.600 0.226 0.000 0.952 158 E CA -0.864 55.646 56.400 0.183 0.000 0.818 158 E CB 0.994 30.789 29.700 0.158 0.000 1.260 158 E HN 0.299 nan 8.360 nan 0.000 0.416 159 Q N 1.860 121.712 119.800 0.086 0.000 2.325 159 Q HA 0.328 4.663 4.340 -0.009 0.000 0.262 159 Q C -2.184 173.749 176.000 -0.112 0.000 0.968 159 Q CA -2.023 53.732 55.803 -0.080 0.000 0.877 159 Q CB 1.173 29.836 28.738 -0.124 0.000 1.253 159 Q HN 0.322 nan 8.270 nan 0.000 0.448 160 P HA 0.011 nan 4.420 nan 0.000 0.272 160 P C -0.498 176.623 177.300 -0.299 0.000 1.230 160 P CA -0.193 62.572 63.100 -0.559 0.000 0.788 160 P CB 0.763 31.814 31.700 -1.082 0.000 0.949 161 S N 0.744 116.295 115.700 -0.249 0.000 2.563 161 S HA -0.060 4.405 4.470 -0.009 0.000 0.284 161 S C 1.456 175.970 174.600 -0.142 0.000 1.331 161 S CA -0.348 57.762 58.200 -0.150 0.000 1.047 161 S CB 0.299 63.426 63.200 -0.122 0.000 0.859 161 S HN 0.589 nan 8.310 nan 0.000 0.514 162 E N 1.656 121.801 120.200 -0.092 0.000 2.130 162 E HA -0.253 4.091 4.350 -0.009 0.000 0.196 162 E C 1.997 178.553 176.600 -0.074 0.000 0.998 162 E CA 1.338 57.695 56.400 -0.072 0.000 0.806 162 E CB -0.145 29.529 29.700 -0.044 0.000 0.738 162 E HN 0.751 nan 8.360 nan 0.000 0.459 163 A N 1.311 124.087 122.820 -0.073 0.000 1.840 163 A HA -0.137 4.177 4.320 -0.009 0.000 0.214 163 A C 2.039 179.567 177.584 -0.093 0.000 1.198 163 A CA 1.343 53.342 52.037 -0.064 0.000 0.608 163 A CB -0.334 18.637 19.000 -0.049 0.000 0.839 163 A HN 0.104 nan 8.150 nan 0.000 0.443 164 K N -0.087 120.232 120.400 -0.136 0.000 2.127 164 K HA -0.250 4.064 4.320 -0.009 0.000 0.208 164 K C 2.195 178.665 176.600 -0.218 0.000 1.047 164 K CA 1.962 58.130 56.287 -0.197 0.000 0.927 164 K CB -0.182 32.145 32.500 -0.288 0.000 0.716 164 K HN 0.578 nan 8.250 nan 0.000 0.450 165 K N 1.611 121.886 120.400 -0.209 0.000 1.965 165 K HA -0.163 4.152 4.320 -0.009 0.000 0.214 165 K C 1.910 178.465 176.600 -0.074 0.000 1.042 165 K CA 1.487 57.676 56.287 -0.164 0.000 0.950 165 K CB -0.063 32.351 32.500 -0.144 0.000 0.733 165 K HN -0.104 nan 8.250 nan 0.000 0.441 166 K N 0.304 120.675 120.400 -0.049 0.000 2.127 166 K HA -0.265 4.050 4.320 -0.009 0.000 0.212 166 K C 2.116 178.719 176.600 0.005 0.000 1.050 166 K CA 1.812 58.092 56.287 -0.012 0.000 0.929 166 K CB -0.320 32.171 32.500 -0.015 0.000 0.715 166 K HN 0.373 nan 8.250 nan 0.000 0.457 167 A N 1.422 124.236 122.820 -0.010 0.000 1.828 167 A HA -0.186 4.128 4.320 -0.009 0.000 0.215 167 A C 2.112 179.730 177.584 0.056 0.000 1.203 167 A CA 1.400 53.446 52.037 0.016 0.000 0.614 167 A CB -0.906 18.087 19.000 -0.011 0.000 0.844 167 A HN 0.316 nan 8.150 nan 0.000 0.445 168 L N -0.538 120.695 121.223 0.017 0.000 2.010 168 L HA -0.325 4.010 4.340 -0.009 0.000 0.219 168 L C 2.670 179.631 176.870 0.152 0.000 1.077 168 L CA 2.631 57.518 54.840 0.078 0.000 0.773 168 L CB -0.440 41.610 42.059 -0.015 0.000 0.892 168 L HN 0.728 nan 8.230 nan 0.000 0.436 169 E N -0.936 119.323 120.200 0.098 0.000 2.033 169 E HA -0.279 4.066 4.350 -0.009 0.000 0.199 169 E C 1.880 178.574 176.600 0.156 0.000 1.011 169 E CA 2.387 58.868 56.400 0.136 0.000 0.815 169 E CB -0.121 29.648 29.700 0.115 0.000 0.755 169 E HN 0.466 nan 8.360 nan 0.000 0.451 170 T N -0.014 114.611 114.554 0.118 0.000 2.778 170 T HA -0.213 4.132 4.350 -0.009 0.000 0.269 170 T C 1.293 176.076 174.700 0.138 0.000 1.050 170 T CA 1.430 63.589 62.100 0.098 0.000 1.137 170 T CB -0.450 68.456 68.868 0.064 0.000 0.860 170 T HN 0.331 nan 8.240 nan 0.000 0.468 171 Y N 1.855 122.186 120.300 0.051 0.000 2.084 171 Y HA -0.076 4.469 4.550 -0.009 0.000 0.279 171 Y C 2.296 178.236 175.900 0.067 0.000 1.119 171 Y CA 1.189 59.326 58.100 0.060 0.000 1.101 171 Y CB -0.730 37.763 38.460 0.054 0.000 0.989 171 Y HN 0.096 nan 8.280 nan 0.000 0.484 172 M N -0.061 119.446 119.600 -0.154 0.000 2.116 172 M HA -0.320 4.155 4.480 -0.009 0.000 0.255 172 M C 2.232 178.503 176.300 -0.049 0.000 1.075 172 M CA 2.260 57.436 55.300 -0.205 0.000 1.087 172 M CB -0.807 31.820 32.600 0.045 0.000 1.340 172 M HN 0.368 nan 8.290 nan 0.000 0.402 173 I N 0.317 120.941 120.570 0.090 0.000 2.194 173 I HA -0.317 3.847 4.170 -0.009 0.000 0.246 173 I C 2.241 178.330 176.117 -0.047 0.000 1.093 173 I CA 1.406 62.706 61.300 -0.000 0.000 1.355 173 I CB -0.415 37.576 38.000 -0.015 0.000 1.046 173 I HN 0.325 nan 8.210 nan 0.000 0.413 174 L N 0.207 121.392 121.223 -0.064 0.000 2.291 174 L HA -0.097 4.238 4.340 -0.009 0.000 0.214 174 L C 2.551 179.413 176.870 -0.012 0.000 1.120 174 L CA 0.834 55.682 54.840 0.014 0.000 0.799 174 L CB -0.492 41.596 42.059 0.048 0.000 0.925 174 L HN 0.211 nan 8.230 nan 0.000 0.446 175 A N -1.200 121.439 122.820 -0.300 0.000 2.178 175 A HA -0.047 4.268 4.320 -0.009 0.000 0.211 175 A C 2.232 179.548 177.584 -0.447 0.000 1.157 175 A CA 1.005 52.695 52.037 -0.578 0.000 0.780 175 A CB -0.430 17.839 19.000 -1.219 0.000 0.828 175 A HN 0.243 nan 8.150 nan 0.000 0.476 176 T N -0.303 114.125 114.554 -0.209 0.000 2.570 176 T HA -0.118 4.227 4.350 -0.009 0.000 0.266 176 T C 0.736 175.327 174.700 -0.182 0.000 1.071 176 T CA 1.638 63.642 62.100 -0.159 0.000 1.172 176 T CB -0.067 68.772 68.868 -0.047 0.000 0.864 176 T HN 0.491 nan 8.240 nan 0.000 0.421 177 E N -0.388 119.731 120.200 -0.136 0.000 2.340 177 E HA 0.322 4.667 4.350 -0.009 0.000 0.273 177 E C -1.488 175.024 176.600 -0.146 0.000 0.891 177 E CA -0.543 55.725 56.400 -0.220 0.000 0.757 177 E CB 1.625 31.068 29.700 -0.428 0.000 1.231 177 E HN 0.265 nan 8.360 nan 0.000 0.439 178 H N 1.929 120.932 119.070 -0.112 0.000 2.922 178 H HA 0.266 4.816 4.556 -0.009 0.000 0.219 178 H C 0.404 175.751 175.328 0.033 0.000 1.356 178 H CA 0.674 56.715 56.048 -0.011 0.000 1.424 178 H CB -0.119 29.702 29.762 0.098 0.000 2.045 178 H HN 0.786 nan 8.280 nan 0.000 0.595 179 G N 2.139 110.999 108.800 0.100 0.000 2.591 179 G HA2 -0.346 3.609 3.960 -0.009 0.000 0.278 179 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.278 179 G C 0.146 175.106 174.900 0.099 0.000 1.293 179 G CA 0.221 45.402 45.100 0.135 0.000 0.930 179 G HN 0.500 nan 8.290 nan 0.000 0.562 180 M N 2.332 121.977 119.600 0.074 0.000 2.156 180 M HA 0.508 4.982 4.480 -0.009 0.000 0.345 180 M C 0.131 176.452 176.300 0.034 0.000 1.398 180 M CA -0.431 54.869 55.300 -0.001 0.000 1.148 180 M CB -0.304 32.267 32.600 -0.048 0.000 1.663 180 M HN 0.815 nan 8.290 nan 0.000 0.464 181 N N 3.363 122.109 118.700 0.077 0.000 2.277 181 N HA 0.770 5.505 4.740 -0.009 0.000 0.286 181 N C 0.359 175.925 175.510 0.093 0.000 1.140 181 N CA -0.426 52.678 53.050 0.090 0.000 0.799 181 N CB 0.745 39.360 38.487 0.214 0.000 1.596 181 N HN 0.517 nan 8.380 nan 0.000 0.473 182 A N 1.617 124.400 122.820 -0.061 0.000 1.855 182 A HA -0.432 3.883 4.320 -0.009 0.000 0.290 182 A C 2.209 179.846 177.584 0.089 0.000 3.052 182 A CA 3.961 55.969 52.037 -0.049 0.000 0.951 182 A CB -2.197 16.601 19.000 -0.337 0.000 0.770 182 A HN 1.133 nan 8.150 nan 0.000 0.505 183 S N -1.816 114.016 115.700 0.219 0.000 2.363 183 S HA -0.198 4.267 4.470 -0.009 0.000 0.218 183 S C 1.842 176.556 174.600 0.189 0.000 1.035 183 S CA 2.315 60.672 58.200 0.262 0.000 1.043 183 S CB -1.715 61.859 63.200 0.623 0.000 0.986 183 S HN 0.723 nan 8.310 nan 0.000 0.423 184 T N 2.015 116.835 114.554 0.443 0.000 2.714 184 T HA -0.159 4.185 4.350 -0.009 0.000 0.268 184 T C 1.326 176.094 174.700 0.113 0.000 1.036 184 T CA 1.822 64.088 62.100 0.277 0.000 1.148 184 T CB -0.700 68.195 68.868 0.046 0.000 0.856 184 T HN 0.444 nan 8.240 nan 0.000 0.462 185 F N 1.510 121.418 119.950 -0.069 0.000 2.206 185 F HA 0.053 4.574 4.527 -0.008 0.000 0.298 185 F C 2.603 178.293 175.800 -0.184 0.000 1.090 185 F CA 1.013 58.925 58.000 -0.146 0.000 1.323 185 F CB -1.068 37.842 39.000 -0.151 0.000 1.028 185 F HN 0.109 nan 8.300 nan 0.000 0.492 186 S N 0.285 115.852 115.700 -0.222 0.000 2.359 186 S HA -0.194 4.270 4.470 -0.009 0.000 0.224 186 S C 2.390 176.810 174.600 -0.300 0.000 1.035 186 S CA 1.556 59.540 58.200 -0.361 0.000 1.018 186 S CB -0.893 62.163 63.200 -0.240 0.000 0.876 186 S HN 0.524 nan 8.310 nan 0.000 0.448 187 A N 1.999 124.676 122.820 -0.239 0.000 1.865 187 A HA -0.120 4.195 4.320 -0.009 0.000 0.217 187 A C 2.204 179.742 177.584 -0.076 0.000 1.191 187 A CA 1.614 53.536 52.037 -0.191 0.000 0.623 187 A CB -0.778 18.093 19.000 -0.215 0.000 0.826 187 A HN 0.649 nan 8.150 nan 0.000 0.444 188 R N -0.688 119.811 120.500 -0.002 0.000 2.115 188 R HA -0.162 4.173 4.340 -0.009 0.000 0.239 188 R C 2.056 178.410 176.300 0.089 0.000 1.133 188 R CA 1.752 57.926 56.100 0.124 0.000 0.935 188 R CB -1.113 29.328 30.300 0.235 0.000 0.853 188 R HN 0.364 nan 8.270 nan 0.000 0.433 189 V N 0.943 120.728 119.914 -0.214 0.000 2.250 189 V HA -0.337 3.778 4.120 -0.009 0.000 0.253 189 V C 2.327 178.407 176.094 -0.024 0.000 1.065 189 V CA 2.506 64.662 62.300 -0.240 0.000 1.039 189 V CB -0.797 30.652 31.823 -0.624 0.000 0.647 189 V HN 0.496 nan 8.190 nan 0.000 0.446 190 T N -0.190 114.306 114.554 -0.096 0.000 2.720 190 T HA -0.190 4.155 4.350 -0.009 0.000 0.268 190 T C 1.778 176.488 174.700 0.017 0.000 1.037 190 T CA 1.718 63.786 62.100 -0.052 0.000 1.144 190 T CB -0.332 68.480 68.868 -0.094 0.000 0.864 190 T HN 0.271 nan 8.240 nan 0.000 0.444 191 L N 1.165 122.419 121.223 0.053 0.000 2.376 191 L HA 0.119 4.454 4.340 -0.009 0.000 0.219 191 L C 2.521 179.472 176.870 0.134 0.000 1.133 191 L CA 0.900 55.802 54.840 0.104 0.000 0.816 191 L CB -0.686 41.443 42.059 0.116 0.000 0.933 191 L HN 0.177 nan 8.230 nan 0.000 0.449 192 S N -0.960 114.835 115.700 0.160 0.000 2.423 192 S HA -0.217 4.248 4.470 -0.009 0.000 0.238 192 S C 1.600 176.223 174.600 0.038 0.000 1.028 192 S CA 1.796 60.089 58.200 0.154 0.000 1.000 192 S CB -0.589 62.797 63.200 0.310 0.000 0.797 192 S HN 0.685 nan 8.310 nan 0.000 0.487 193 T N -1.096 113.468 114.554 0.017 0.000 3.284 193 T HA 0.417 4.761 4.350 -0.009 0.000 0.249 193 T C -0.022 174.613 174.700 -0.108 0.000 0.944 193 T CA -0.034 62.038 62.100 -0.048 0.000 0.919 193 T CB -0.563 68.288 68.868 -0.028 0.000 1.089 193 T HN 0.498 nan 8.240 nan 0.000 0.576 194 E N -0.135 119.959 120.200 -0.178 0.000 2.360 194 E HA -0.190 4.155 4.350 -0.009 0.000 0.238 194 E C 0.156 176.778 176.600 0.038 0.000 1.186 194 E CA 0.406 56.571 56.400 -0.392 0.000 0.719 194 E CB -1.535 27.662 29.700 -0.837 0.000 1.236 194 E HN 0.662 nan 8.360 nan 0.000 0.386 195 S N 0.187 115.965 115.700 0.129 0.000 2.646 195 S HA 0.197 4.661 4.470 -0.009 0.000 0.273 195 S C -0.096 174.610 174.600 0.177 0.000 1.168 195 S CA -0.372 57.901 58.200 0.122 0.000 1.013 195 S CB 0.757 63.991 63.200 0.058 0.000 1.098 195 S HN 0.358 nan 8.310 nan 0.000 0.544 196 D N 0.589 121.059 120.400 0.117 0.000 2.332 196 D HA 0.143 4.778 4.640 -0.009 0.000 0.252 196 D C 1.278 177.625 176.300 0.079 0.000 1.050 196 D CA -0.656 53.419 54.000 0.124 0.000 0.970 196 D CB 0.905 41.794 40.800 0.147 0.000 1.141 196 D HN 0.370 nan 8.370 nan 0.000 0.485 197 L N 1.795 123.084 121.223 0.109 0.000 1.989 197 L HA -0.207 4.127 4.340 -0.009 0.000 0.211 197 L C 2.149 179.010 176.870 -0.015 0.000 1.071 197 L CA 1.647 56.529 54.840 0.069 0.000 0.749 197 L CB -0.549 41.598 42.059 0.146 0.000 0.890 197 L HN 0.451 nan 8.230 nan 0.000 0.431 198 V N -0.738 119.118 119.914 -0.096 0.000 2.252 198 V HA -0.341 3.774 4.120 -0.009 0.000 0.249 198 V C 2.597 178.617 176.094 -0.124 0.000 1.056 198 V CA 2.101 64.286 62.300 -0.192 0.000 1.022 198 V CB -0.910 30.697 31.823 -0.359 0.000 0.641 198 V HN 0.552 nan 8.190 nan 0.000 0.445 199 S N -0.290 115.361 115.700 -0.082 0.000 2.400 199 S HA -0.202 4.263 4.470 -0.009 0.000 0.232 199 S C 2.081 176.624 174.600 -0.095 0.000 1.025 199 S CA 1.421 59.578 58.200 -0.072 0.000 0.993 199 S CB -0.437 62.743 63.200 -0.034 0.000 0.808 199 S HN 0.677 nan 8.310 nan 0.000 0.478 200 A N 1.065 123.831 122.820 -0.090 0.000 1.854 200 A HA 0.015 4.329 4.320 -0.009 0.000 0.214 200 A C 2.330 179.771 177.584 -0.238 0.000 1.192 200 A CA 1.353 53.312 52.037 -0.131 0.000 0.611 200 A CB -0.902 18.053 19.000 -0.076 0.000 0.832 200 A HN 0.331 nan 8.150 nan 0.000 0.442 201 V N 0.146 119.934 119.914 -0.210 0.000 2.287 201 V HA -0.266 3.849 4.120 -0.009 0.000 0.248 201 V C 2.681 178.581 176.094 -0.323 0.000 1.053 201 V CA 2.544 64.661 62.300 -0.305 0.000 1.027 201 V CB -1.680 30.084 31.823 -0.098 0.000 0.646 201 V HN 0.582 nan 8.190 nan 0.000 0.447 202 T N 0.380 114.817 114.554 -0.194 0.000 2.737 202 T HA -0.231 4.114 4.350 -0.009 0.000 0.269 202 T C 2.005 176.600 174.700 -0.175 0.000 1.040 202 T CA 1.803 63.813 62.100 -0.150 0.000 1.142 202 T CB -0.449 68.353 68.868 -0.111 0.000 0.861 202 T HN 0.622 nan 8.240 nan 0.000 0.456 203 A N 1.574 124.269 122.820 -0.208 0.000 1.832 203 A HA 0.243 4.558 4.320 -0.009 0.000 0.214 203 A C 2.725 180.146 177.584 -0.273 0.000 1.200 203 A CA 1.789 53.704 52.037 -0.204 0.000 0.610 203 A CB -1.424 17.456 19.000 -0.200 0.000 0.842 203 A HN 0.486 nan 8.150 nan 0.000 0.444 204 A N -0.218 122.324 122.820 -0.462 0.000 1.896 204 A HA -0.214 4.100 4.320 -0.009 0.000 0.220 204 A C 2.230 179.532 177.584 -0.469 0.000 1.206 204 A CA 1.899 53.531 52.037 -0.675 0.000 0.647 204 A CB -0.938 17.078 19.000 -1.641 0.000 0.828 204 A HN 0.509 nan 8.150 nan 0.000 0.455 205 L N -0.943 119.997 121.223 -0.472 0.000 1.978 205 L HA -0.234 4.101 4.340 -0.009 0.000 0.218 205 L C 2.897 179.769 176.870 0.002 0.000 1.075 205 L CA 1.525 56.315 54.840 -0.085 0.000 0.767 205 L CB -1.011 41.026 42.059 -0.037 0.000 0.890 205 L HN 0.530 nan 8.230 nan 0.000 0.434 206 G N -1.503 107.266 108.800 -0.051 0.000 2.503 206 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.221 206 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.221 206 G C 1.528 176.435 174.900 0.012 0.000 1.131 206 G CA 1.520 46.609 45.100 -0.018 0.000 0.756 206 G HN 0.342 nan 8.290 nan 0.000 0.572 207 T N 0.747 115.301 114.554 0.001 0.000 2.904 207 T HA 0.035 4.379 4.350 -0.009 0.000 0.267 207 T C 2.456 177.259 174.700 0.171 0.000 1.059 207 T CA 0.698 62.831 62.100 0.055 0.000 1.137 207 T CB -0.109 68.773 68.868 0.023 0.000 0.879 207 T HN 0.041 nan 8.240 nan 0.000 0.467 208 M N 1.234 120.973 119.600 0.232 0.000 2.132 208 M HA 0.002 4.477 4.480 -0.009 0.000 0.263 208 M C 2.243 178.661 176.300 0.196 0.000 1.065 208 M CA 1.354 56.837 55.300 0.304 0.000 1.122 208 M CB -0.883 31.952 32.600 0.392 0.000 1.365 208 M HN 0.184 nan 8.290 nan 0.000 0.411 209 K N 0.068 120.556 120.400 0.147 0.000 2.127 209 K HA -0.141 4.174 4.320 -0.009 0.000 0.212 209 K C 0.810 177.463 176.600 0.088 0.000 1.050 209 K CA 1.374 57.724 56.287 0.105 0.000 0.929 209 K CB -0.606 31.939 32.500 0.074 0.000 0.715 209 K HN 0.424 nan 8.250 nan 0.000 0.457 210 G N 1.140 109.995 108.800 0.091 0.000 2.583 210 G HA2 -0.084 3.871 3.960 -0.009 0.000 0.230 210 G HA3 -0.084 3.871 3.960 -0.009 0.000 0.230 210 G C -1.539 173.403 174.900 0.069 0.000 1.249 210 G CA -0.591 44.554 45.100 0.074 0.000 0.857 210 G HN 0.289 nan 8.290 nan 0.000 0.569 211 P HA 0.002 nan 4.420 nan 0.000 0.235 211 P C 1.600 178.909 177.300 0.015 0.000 1.177 211 P CA 0.490 63.599 63.100 0.015 0.000 0.785 211 P CB 0.275 31.976 31.700 0.002 0.000 0.885 212 L N -1.519 119.729 121.223 0.042 0.000 2.599 212 L HA 0.093 4.428 4.340 -0.009 0.000 0.230 212 L C 1.320 178.255 176.870 0.108 0.000 1.141 212 L CA 0.356 55.223 54.840 0.044 0.000 0.877 212 L CB -0.720 41.356 42.059 0.029 0.000 1.009 212 L HN 0.133 nan 8.230 nan 0.000 0.447 213 H N -0.621 118.442 119.070 -0.012 0.000 2.689 213 H HA 0.278 4.829 4.556 -0.009 0.000 0.346 213 H C 0.505 175.794 175.328 -0.066 0.000 1.037 213 H CA -0.212 55.832 56.048 -0.006 0.000 1.234 213 H CB 1.766 31.567 29.762 0.065 0.000 1.572 213 H HN 0.114 nan 8.280 nan 0.000 0.524 214 G N 3.573 112.213 108.800 -0.267 0.000 2.395 214 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.300 214 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.300 214 G C 0.433 175.167 174.900 -0.277 0.000 0.998 214 G CA 0.511 45.292 45.100 -0.532 0.000 1.046 214 G HN 0.806 nan 8.290 nan 0.000 0.513 215 G N -0.767 107.861 108.800 -0.286 0.000 2.451 215 G HA2 0.818 4.772 3.960 -0.009 0.000 0.303 215 G HA3 0.818 4.772 3.960 -0.009 0.000 0.303 215 G C 0.504 174.981 174.900 -0.705 0.000 1.166 215 G CA 0.246 45.164 45.100 -0.303 0.000 0.884 215 G HN 1.512 nan 8.290 nan 0.000 0.514 216 A N 1.379 123.758 122.820 -0.735 0.000 2.483 216 A HA 0.487 4.802 4.320 -0.009 0.000 0.238 216 A C -1.705 175.518 177.584 -0.602 0.000 1.070 216 A CA -0.766 50.641 52.037 -1.050 0.000 0.770 216 A CB 0.274 19.028 19.000 -0.409 0.000 1.008 216 A HN 0.411 nan 8.150 nan 0.000 0.497 217 P HA 0.075 nan 4.420 nan 0.000 0.243 217 P C 1.079 178.295 177.300 -0.140 0.000 1.668 217 P CA 0.407 63.365 63.100 -0.237 0.000 0.898 217 P CB -0.113 31.492 31.700 -0.158 0.000 1.637 218 S N 0.587 116.202 115.700 -0.141 0.000 2.408 218 S HA -0.372 4.093 4.470 -0.009 0.000 0.241 218 S C 2.052 176.627 174.600 -0.042 0.000 1.080 218 S CA 1.685 59.840 58.200 -0.076 0.000 1.109 218 S CB -1.486 61.674 63.200 -0.067 0.000 0.966 218 S HN 0.280 nan 8.310 nan 0.000 0.449 219 A N 1.202 124.002 122.820 -0.034 0.000 1.958 219 A HA -0.037 4.277 4.320 -0.009 0.000 0.221 219 A C 2.450 180.055 177.584 0.034 0.000 1.178 219 A CA 2.068 54.109 52.037 0.006 0.000 0.642 219 A CB -1.061 17.946 19.000 0.011 0.000 0.816 219 A HN 0.518 nan 8.150 nan 0.000 0.453 220 V N -1.186 118.737 119.914 0.015 0.000 2.331 220 V HA -0.158 3.956 4.120 -0.009 0.000 0.242 220 V C 2.641 178.718 176.094 -0.029 0.000 1.034 220 V CA 2.193 64.511 62.300 0.031 0.000 1.027 220 V CB -1.227 30.596 31.823 0.001 0.000 0.667 220 V HN 0.568 nan 8.190 nan 0.000 0.457 221 T N -0.052 114.462 114.554 -0.067 0.000 2.684 221 T HA -0.367 3.977 4.350 -0.009 0.000 0.267 221 T C 1.916 176.579 174.700 -0.062 0.000 1.032 221 T CA 2.384 64.437 62.100 -0.077 0.000 1.155 221 T CB -0.286 68.550 68.868 -0.052 0.000 0.857 221 T HN 0.445 nan 8.240 nan 0.000 0.457 222 K N 0.462 120.841 120.400 -0.035 0.000 2.057 222 K HA -0.042 4.273 4.320 -0.009 0.000 0.206 222 K C 2.448 179.011 176.600 -0.063 0.000 1.050 222 K CA 1.313 57.580 56.287 -0.034 0.000 0.935 222 K CB -0.288 32.212 32.500 -0.001 0.000 0.715 222 K HN 0.370 nan 8.250 nan 0.000 0.439 223 M N 1.039 120.631 119.600 -0.013 0.000 2.088 223 M HA -0.269 4.206 4.480 -0.009 0.000 0.256 223 M C 1.756 177.939 176.300 -0.195 0.000 1.071 223 M CA 1.844 57.120 55.300 -0.040 0.000 1.097 223 M CB -0.211 32.488 32.600 0.165 0.000 1.315 223 M HN 0.203 nan 8.290 nan 0.000 0.406 224 L N -0.341 120.813 121.223 -0.114 0.000 1.994 224 L HA -0.202 4.133 4.340 -0.009 0.000 0.208 224 L C 2.377 179.151 176.870 -0.159 0.000 1.071 224 L CA 1.712 56.471 54.840 -0.135 0.000 0.745 224 L CB -0.997 40.977 42.059 -0.141 0.000 0.892 224 L HN 0.401 nan 8.230 nan 0.000 0.431 225 E N 0.040 120.160 120.200 -0.135 0.000 2.333 225 E HA -0.236 4.108 4.350 -0.009 0.000 0.200 225 E C 1.076 177.590 176.600 -0.144 0.000 1.010 225 E CA 0.991 57.320 56.400 -0.119 0.000 0.841 225 E CB 0.086 29.735 29.700 -0.085 0.000 0.757 225 E HN 0.393 nan 8.360 nan 0.000 0.508 226 D N -0.590 119.685 120.400 -0.209 0.000 2.340 226 D HA 0.024 4.658 4.640 -0.009 0.000 0.220 226 D C 0.587 176.732 176.300 -0.259 0.000 1.039 226 D CA 0.475 54.330 54.000 -0.241 0.000 0.866 226 D CB 0.343 40.931 40.800 -0.353 0.000 0.913 226 D HN 0.348 nan 8.370 nan 0.000 0.523 227 I N -4.416 116.001 120.570 -0.255 0.000 2.814 227 I HA 0.364 4.529 4.170 -0.009 0.000 0.329 227 I C 1.409 177.383 176.117 -0.239 0.000 1.451 227 I CA -0.641 60.511 61.300 -0.247 0.000 0.830 227 I CB 0.628 38.514 38.000 -0.190 0.000 1.945 227 I HN -0.248 nan 8.210 nan 0.000 0.572 228 G N 2.549 111.218 108.800 -0.218 0.000 2.852 228 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.225 228 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.225 228 G C 0.525 175.318 174.900 -0.179 0.000 1.080 228 G CA 1.419 46.413 45.100 -0.177 0.000 0.729 228 G HN 0.805 nan 8.290 nan 0.000 0.636 229 E N -0.883 119.166 120.200 -0.252 0.000 2.207 229 E HA 0.514 4.858 4.350 -0.009 0.000 0.270 229 E C 0.228 176.739 176.600 -0.149 0.000 0.927 229 E CA -1.009 55.273 56.400 -0.197 0.000 0.799 229 E CB 1.610 31.190 29.700 -0.200 0.000 1.172 229 E HN 0.045 nan 8.360 nan 0.000 0.404 230 K N 1.092 121.400 120.400 -0.154 0.000 2.147 230 K HA -0.204 4.111 4.320 -0.009 0.000 0.205 230 K C 1.785 178.334 176.600 -0.085 0.000 1.049 230 K CA 1.440 57.589 56.287 -0.230 0.000 0.936 230 K CB -0.010 32.129 32.500 -0.602 0.000 0.722 230 K HN 0.625 nan 8.250 nan 0.000 0.446 231 E N 1.003 121.205 120.200 0.002 0.000 2.048 231 E HA -0.249 4.096 4.350 -0.009 0.000 0.202 231 E C 1.427 178.155 176.600 0.213 0.000 1.021 231 E CA 1.587 58.060 56.400 0.122 0.000 0.825 231 E CB -0.044 29.766 29.700 0.184 0.000 0.756 231 E HN 0.415 nan 8.360 nan 0.000 0.454 232 H N 0.206 119.282 119.070 0.010 0.000 2.568 232 H HA 0.045 4.596 4.556 -0.009 0.000 0.281 232 H C 1.384 176.758 175.328 0.076 0.000 1.028 232 H CA 0.566 56.636 56.048 0.036 0.000 1.199 232 H CB -0.759 29.012 29.762 0.015 0.000 1.352 232 H HN 0.318 nan 8.280 nan 0.000 0.605 233 A N 1.564 124.510 122.820 0.211 0.000 1.953 233 A HA -0.359 3.956 4.320 -0.009 0.000 0.212 233 A C 2.353 180.042 177.584 0.175 0.000 1.250 233 A CA 2.217 54.383 52.037 0.214 0.000 0.726 233 A CB -0.789 18.401 19.000 0.318 0.000 0.837 233 A HN 0.681 nan 8.150 nan 0.000 0.481 234 E N -0.004 120.271 120.200 0.125 0.000 2.048 234 E HA -0.187 4.158 4.350 -0.009 0.000 0.202 234 E C 2.096 178.723 176.600 0.046 0.000 1.021 234 E CA 1.748 58.180 56.400 0.053 0.000 0.825 234 E CB -0.865 28.854 29.700 0.031 0.000 0.756 234 E HN 0.628 nan 8.360 nan 0.000 0.454 235 A N 1.461 124.318 122.820 0.061 0.000 1.887 235 A HA -0.343 3.971 4.320 -0.009 0.000 0.225 235 A C 2.207 179.832 177.584 0.067 0.000 1.464 235 A CA 2.411 54.475 52.037 0.045 0.000 0.717 235 A CB -1.591 17.429 19.000 0.033 0.000 0.848 235 A HN 0.594 nan 8.150 nan 0.000 0.477 236 Y N 0.468 120.773 120.300 0.008 0.000 2.014 236 Y HA -0.245 4.300 4.550 -0.009 0.000 0.270 236 Y C 2.214 178.093 175.900 -0.035 0.000 1.145 236 Y CA 2.135 60.239 58.100 0.005 0.000 1.106 236 Y CB -0.767 37.717 38.460 0.039 0.000 0.968 236 Y HN 0.291 nan 8.280 nan 0.000 0.484 237 L N 0.252 121.464 121.223 -0.018 0.000 1.965 237 L HA -0.386 3.949 4.340 -0.009 0.000 0.226 237 L C 2.614 179.307 176.870 -0.294 0.000 1.083 237 L CA 2.277 57.002 54.840 -0.192 0.000 0.790 237 L CB -0.913 41.084 42.059 -0.102 0.000 0.898 237 L HN 0.204 nan 8.230 nan 0.000 0.439 238 K N -0.092 120.166 120.400 -0.237 0.000 2.071 238 K HA -0.340 3.975 4.320 -0.009 0.000 0.217 238 K C 2.000 178.446 176.600 -0.257 0.000 1.054 238 K CA 2.424 58.537 56.287 -0.290 0.000 0.937 238 K CB -0.175 32.237 32.500 -0.146 0.000 0.719 238 K HN 0.330 nan 8.250 nan 0.000 0.454 239 E N 0.910 120.997 120.200 -0.190 0.000 2.013 239 E HA -0.269 4.076 4.350 -0.009 0.000 0.202 239 E C 1.700 178.188 176.600 -0.187 0.000 1.018 239 E CA 2.420 58.726 56.400 -0.156 0.000 0.834 239 E CB -0.166 29.457 29.700 -0.129 0.000 0.770 239 E HN 0.389 nan 8.360 nan 0.000 0.459 240 K N 0.030 120.262 120.400 -0.280 0.000 2.515 240 K HA -0.106 4.209 4.320 -0.009 0.000 0.196 240 K C 1.722 178.201 176.600 -0.203 0.000 1.038 240 K CA 0.820 56.964 56.287 -0.239 0.000 0.967 240 K CB 0.018 32.328 32.500 -0.316 0.000 0.780 240 K HN 0.218 nan 8.250 nan 0.000 0.483 241 L N 1.677 122.742 121.223 -0.264 0.000 2.558 241 L HA 0.138 4.473 4.340 -0.009 0.000 0.225 241 L C 1.470 178.259 176.870 -0.136 0.000 1.128 241 L CA 1.130 55.801 54.840 -0.282 0.000 0.868 241 L CB -0.034 41.703 42.059 -0.537 0.000 1.006 241 L HN 0.182 nan 8.230 nan 0.000 0.454 242 E N -0.892 119.273 120.200 -0.058 0.000 2.075 242 E HA -0.111 4.234 4.350 -0.009 0.000 0.190 242 E C 1.071 177.709 176.600 0.064 0.000 0.969 242 E CA 0.242 56.711 56.400 0.115 0.000 0.815 242 E CB 0.192 29.954 29.700 0.103 0.000 0.776 242 E HN -0.009 nan 8.360 nan 0.000 0.457 243 K N 0.146 120.550 120.400 0.007 0.000 2.546 243 K HA 0.034 4.349 4.320 -0.009 0.000 0.198 243 K C 0.565 177.166 176.600 0.001 0.000 1.028 243 K CA 0.622 56.911 56.287 0.004 0.000 1.150 243 K CB -0.245 32.249 32.500 -0.009 0.000 0.876 243 K HN 0.236 nan 8.250 nan 0.000 0.508 244 G N 0.258 109.062 108.800 0.007 0.000 2.159 244 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.256 244 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.256 244 G C -0.312 174.577 174.900 -0.018 0.000 0.977 244 G CA 0.372 45.475 45.100 0.004 0.000 0.652 244 G HN 0.501 nan 8.290 nan 0.000 0.531 245 E N 0.138 120.314 120.200 -0.040 0.000 2.436 245 E HA 0.306 4.650 4.350 -0.009 0.000 0.262 245 E C 0.821 177.391 176.600 -0.049 0.000 1.063 245 E CA 0.107 56.479 56.400 -0.046 0.000 0.944 245 E CB 0.482 30.140 29.700 -0.071 0.000 0.950 245 E HN 0.400 nan 8.360 nan 0.000 0.444 246 R N 1.278 121.762 120.500 -0.026 0.000 2.486 246 R HA 0.336 4.671 4.340 -0.009 0.000 0.286 246 R C -0.401 175.899 176.300 0.000 0.000 0.999 246 R CA -0.663 55.430 56.100 -0.012 0.000 0.993 246 R CB 0.755 31.064 30.300 0.016 0.000 1.084 246 R HN 0.348 nan 8.270 nan 0.000 0.487 247 L N 4.441 125.667 121.223 0.006 0.000 2.312 247 L HA 0.064 4.399 4.340 -0.009 0.000 0.287 247 L C 1.316 178.321 176.870 0.226 0.000 1.091 247 L CA -0.561 54.316 54.840 0.062 0.000 0.846 247 L CB 0.722 42.733 42.059 -0.080 0.000 1.219 247 L HN 0.612 nan 8.230 nan 0.000 0.439 248 M N 2.042 121.771 119.600 0.214 0.000 2.124 248 M HA -0.195 4.280 4.480 -0.009 0.000 0.253 248 M C 1.859 178.295 176.300 0.227 0.000 1.077 248 M CA 1.810 57.232 55.300 0.203 0.000 1.085 248 M CB -1.430 31.270 32.600 0.166 0.000 1.320 248 M HN 0.702 nan 8.290 nan 0.000 0.404 249 G N -1.435 107.558 108.800 0.322 0.000 3.327 249 G HA2 0.313 4.268 3.960 -0.009 0.000 0.240 249 G HA3 0.313 4.268 3.960 -0.009 0.000 0.240 249 G C -0.432 174.154 174.900 -0.523 0.000 1.222 249 G CA -0.221 44.879 45.100 -0.000 0.000 0.871 249 G HN 0.259 nan 8.290 nan 0.000 0.525 250 F N -0.737 119.233 119.950 0.033 0.000 2.588 250 F HA 0.728 5.250 4.527 -0.009 0.000 0.314 250 F C 0.609 176.439 175.800 0.050 0.000 1.069 250 F CA -0.664 57.346 58.000 0.016 0.000 0.931 250 F CB 1.884 40.848 39.000 -0.060 0.000 1.260 250 F HN 0.329 nan 8.300 nan 0.000 0.465 251 G N 1.253 110.214 108.800 0.269 0.000 2.690 251 G HA2 0.201 4.155 3.960 -0.009 0.000 0.686 251 G HA3 0.201 4.155 3.960 -0.009 0.000 0.686 251 G C -1.970 173.074 174.900 0.241 0.000 1.277 251 G CA -0.871 44.368 45.100 0.232 0.000 0.799 251 G HN 1.090 nan 8.290 nan 0.000 0.613 252 H N 1.106 120.284 119.070 0.179 0.000 3.046 252 H HA 0.449 5.000 4.556 -0.009 0.000 0.363 252 H C 1.267 176.698 175.328 0.172 0.000 1.203 252 H CA -0.822 55.342 56.048 0.193 0.000 1.169 252 H CB 1.506 31.433 29.762 0.276 0.000 1.851 252 H HN 0.457 nan 8.280 nan 0.000 0.546 253 R N 1.956 122.632 120.500 0.293 0.000 2.075 253 R HA -0.033 4.302 4.340 -0.009 0.000 0.232 253 R C 1.596 178.070 176.300 0.290 0.000 1.126 253 R CA 1.432 57.678 56.100 0.242 0.000 0.963 253 R CB -0.242 30.134 30.300 0.126 0.000 0.858 253 R HN 0.354 nan 8.270 nan 0.000 0.435 254 V N -1.080 119.105 119.914 0.452 0.000 3.307 254 V HA 0.038 4.153 4.120 -0.009 0.000 0.253 254 V C 0.219 176.211 176.094 -0.171 0.000 1.149 254 V CA 0.284 62.626 62.300 0.069 0.000 1.112 254 V CB -0.309 31.496 31.823 -0.030 0.000 0.777 254 V HN 0.062 nan 8.190 nan 0.000 0.464 255 Y N 1.196 121.487 120.300 -0.016 0.000 2.518 255 Y HA 0.380 4.925 4.550 -0.009 0.000 0.344 255 Y C 1.384 177.317 175.900 0.054 0.000 0.982 255 Y CA -0.568 57.499 58.100 -0.055 0.000 1.234 255 Y CB 1.072 39.430 38.460 -0.171 0.000 1.114 255 Y HN -0.114 nan 8.280 nan 0.000 0.515 256 K N 0.996 121.464 120.400 0.112 0.000 2.025 256 K HA -0.032 4.283 4.320 -0.009 0.000 0.207 256 K C 0.632 177.307 176.600 0.125 0.000 1.049 256 K CA 1.254 57.611 56.287 0.116 0.000 0.933 256 K CB -0.062 32.475 32.500 0.061 0.000 0.714 256 K HN 0.555 nan 8.250 nan 0.000 0.438 257 T N 1.203 115.799 114.554 0.071 0.000 2.810 257 T HA 0.183 4.528 4.350 -0.009 0.000 0.277 257 T C -0.576 174.094 174.700 -0.049 0.000 0.973 257 T CA -0.627 61.438 62.100 -0.058 0.000 0.949 257 T CB 0.569 69.386 68.868 -0.084 0.000 1.075 257 T HN 0.269 nan 8.240 nan 0.000 0.537 258 K N 1.308 121.510 120.400 -0.331 0.000 2.336 258 K HA 0.141 4.456 4.320 -0.009 0.000 0.262 258 K C -0.131 176.404 176.600 -0.108 0.000 0.992 258 K CA -0.627 55.563 56.287 -0.162 0.000 0.927 258 K CB 0.316 32.661 32.500 -0.258 0.000 0.956 258 K HN 0.382 nan 8.250 nan 0.000 0.495 259 D N 2.283 122.566 120.400 -0.194 0.000 2.383 259 D HA 0.045 4.679 4.640 -0.009 0.000 0.252 259 D C -1.335 174.776 176.300 -0.315 0.000 1.166 259 D CA -2.343 51.317 54.000 -0.566 0.000 0.879 259 D CB 1.181 41.677 40.800 -0.507 0.000 1.164 259 D HN 0.340 nan 8.370 nan 0.000 0.462 260 P HA -0.117 nan 4.420 nan 0.000 0.217 260 P C 1.158 178.399 177.300 -0.097 0.000 1.151 260 P CA 0.860 63.886 63.100 -0.123 0.000 0.828 260 P CB 0.584 32.263 31.700 -0.035 0.000 0.788 261 R N 0.470 120.915 120.500 -0.092 0.000 2.070 261 R HA -0.050 4.285 4.340 -0.009 0.000 0.232 261 R C 2.675 178.964 176.300 -0.019 0.000 1.138 261 R CA 1.657 57.756 56.100 -0.001 0.000 0.936 261 R CB -1.410 28.943 30.300 0.088 0.000 0.839 261 R HN 0.114 nan 8.270 nan 0.000 0.429 262 A N 1.164 123.965 122.820 -0.031 0.000 1.986 262 A HA -0.251 4.064 4.320 -0.009 0.000 0.220 262 A C 2.047 179.544 177.584 -0.145 0.000 1.171 262 A CA 1.783 53.809 52.037 -0.018 0.000 0.640 262 A CB -0.367 18.655 19.000 0.037 0.000 0.811 262 A HN 0.265 nan 8.150 nan 0.000 0.451 263 E N 0.027 120.158 120.200 -0.114 0.000 2.015 263 E HA 0.012 4.357 4.350 -0.009 0.000 0.191 263 E C 2.129 178.642 176.600 -0.144 0.000 0.991 263 E CA 1.495 57.825 56.400 -0.118 0.000 0.802 263 E CB -0.603 29.044 29.700 -0.089 0.000 0.759 263 E HN 0.444 nan 8.360 nan 0.000 0.447 264 A N 0.242 122.995 122.820 -0.111 0.000 2.084 264 A HA -0.158 4.157 4.320 -0.009 0.000 0.221 264 A C 2.201 179.714 177.584 -0.117 0.000 1.161 264 A CA 1.269 53.250 52.037 -0.093 0.000 0.653 264 A CB -0.584 18.378 19.000 -0.062 0.000 0.802 264 A HN 0.314 nan 8.150 nan 0.000 0.457 265 L N -1.121 119.985 121.223 -0.195 0.000 2.071 265 L HA -0.108 4.227 4.340 -0.009 0.000 0.201 265 L C 2.758 179.352 176.870 -0.461 0.000 1.076 265 L CA 1.335 56.008 54.840 -0.279 0.000 0.755 265 L CB -0.480 41.390 42.059 -0.315 0.000 0.915 265 L HN 0.541 nan 8.230 nan 0.000 0.445 266 R N 0.350 120.378 120.500 -0.786 0.000 2.133 266 R HA -0.258 4.076 4.340 -0.009 0.000 0.247 266 R C 1.969 178.177 176.300 -0.153 0.000 1.151 266 R CA 1.875 57.654 56.100 -0.535 0.000 0.971 266 R CB -0.773 29.359 30.300 -0.279 0.000 0.866 266 R HN 0.367 nan 8.270 nan 0.000 0.447 267 Q N 0.225 119.943 119.800 -0.137 0.000 1.993 267 Q HA -0.154 4.180 4.340 -0.009 0.000 0.202 267 Q C 1.955 177.931 176.000 -0.040 0.000 0.984 267 Q CA 1.876 57.642 55.803 -0.063 0.000 0.837 267 Q CB -0.079 28.621 28.738 -0.063 0.000 0.902 267 Q HN 0.249 nan 8.270 nan 0.000 0.423 268 K N 0.421 120.792 120.400 -0.049 0.000 2.160 268 K HA -0.161 4.154 4.320 -0.009 0.000 0.206 268 K C 1.630 178.231 176.600 0.002 0.000 1.047 268 K CA 1.418 57.692 56.287 -0.021 0.000 0.930 268 K CB -0.479 32.013 32.500 -0.015 0.000 0.720 268 K HN 0.292 nan 8.250 nan 0.000 0.450 269 A N 1.010 123.839 122.820 0.016 0.000 1.883 269 A HA -0.215 4.100 4.320 -0.009 0.000 0.217 269 A C 1.932 179.551 177.584 0.057 0.000 1.186 269 A CA 1.914 53.992 52.037 0.068 0.000 0.624 269 A CB -0.571 18.528 19.000 0.166 0.000 0.822 269 A HN 0.516 nan 8.150 nan 0.000 0.444 270 E N -0.520 119.710 120.200 0.049 0.000 2.085 270 E HA -0.261 4.084 4.350 -0.009 0.000 0.194 270 E C 2.030 178.645 176.600 0.026 0.000 0.994 270 E CA 1.260 57.686 56.400 0.044 0.000 0.801 270 E CB -0.302 29.420 29.700 0.036 0.000 0.743 270 E HN 0.818 nan 8.360 nan 0.000 0.453 271 E N 0.879 121.086 120.200 0.013 0.000 2.070 271 E HA -0.177 4.168 4.350 -0.009 0.000 0.197 271 E C 1.710 178.313 176.600 0.005 0.000 1.004 271 E CA 1.798 58.200 56.400 0.004 0.000 0.805 271 E CB 0.159 29.855 29.700 -0.005 0.000 0.744 271 E HN 0.219 nan 8.360 nan 0.000 0.451 272 V N -1.575 118.344 119.914 0.008 0.000 3.110 272 V HA 0.530 4.644 4.120 -0.009 0.000 0.368 272 V C 0.480 176.580 176.094 0.009 0.000 1.332 272 V CA -0.069 62.233 62.300 0.003 0.000 1.287 272 V CB -0.349 31.471 31.823 -0.006 0.000 1.277 272 V HN 0.259 nan 8.190 nan 0.000 0.502 273 A N 0.929 123.760 122.820 0.019 0.000 2.407 273 A HA 0.485 4.800 4.320 -0.009 0.000 0.257 273 A C 1.922 179.514 177.584 0.013 0.000 1.131 273 A CA 0.717 52.769 52.037 0.026 0.000 0.803 273 A CB -1.004 18.018 19.000 0.036 0.000 1.083 273 A HN 1.993 nan 8.150 nan 0.000 0.512 274 G N -0.796 108.013 108.800 0.014 0.000 2.230 274 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.270 274 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.270 274 G C 0.624 175.521 174.900 -0.004 0.000 0.987 274 G CA 1.097 46.199 45.100 0.005 0.000 0.664 274 G HN 0.760 nan 8.290 nan 0.000 0.539 275 N N 0.124 118.820 118.700 -0.007 0.000 2.220 275 N HA 0.110 4.845 4.740 -0.009 0.000 0.195 275 N C -0.354 175.141 175.510 -0.024 0.000 1.123 275 N CA 0.435 53.475 53.050 -0.017 0.000 0.874 275 N CB 0.720 39.195 38.487 -0.021 0.000 0.995 275 N HN 0.507 nan 8.380 nan 0.000 0.498 276 D N 0.749 121.137 120.400 -0.020 0.000 2.319 276 D HA 0.079 4.714 4.640 -0.009 0.000 0.237 276 D C 1.055 177.340 176.300 -0.025 0.000 1.353 276 D CA -0.183 53.800 54.000 -0.029 0.000 0.992 276 D CB 1.313 42.091 40.800 -0.037 0.000 1.368 276 D HN 0.057 nan 8.370 nan 0.000 0.564 277 R N 2.048 122.531 120.500 -0.030 0.000 2.103 277 R HA -0.167 4.168 4.340 -0.009 0.000 0.242 277 R C 0.558 176.834 176.300 -0.040 0.000 1.142 277 R CA 0.956 57.036 56.100 -0.033 0.000 0.960 277 R CB -0.228 30.048 30.300 -0.040 0.000 0.858 277 R HN 0.273 nan 8.270 nan 0.000 0.439 278 D N 0.840 121.210 120.400 -0.049 0.000 2.218 278 D HA -0.057 4.577 4.640 -0.009 0.000 0.204 278 D C 2.027 178.288 176.300 -0.064 0.000 0.976 278 D CA 0.946 54.908 54.000 -0.064 0.000 0.853 278 D CB 0.073 40.831 40.800 -0.069 0.000 0.939 278 D HN 0.292 nan 8.370 nan 0.000 0.481 279 L N 0.487 121.687 121.223 -0.039 0.000 2.189 279 L HA -0.041 4.293 4.340 -0.009 0.000 0.199 279 L C 1.870 178.756 176.870 0.027 0.000 1.074 279 L CA 0.572 55.405 54.840 -0.012 0.000 0.783 279 L CB 0.025 42.088 42.059 0.007 0.000 0.955 279 L HN -0.203 nan 8.230 nan 0.000 0.460 280 D N 0.243 120.659 120.400 0.027 0.000 2.263 280 D HA -0.176 4.459 4.640 -0.009 0.000 0.208 280 D C 1.992 178.332 176.300 0.066 0.000 0.971 280 D CA 1.013 55.045 54.000 0.054 0.000 0.867 280 D CB 0.100 40.919 40.800 0.032 0.000 0.929 280 D HN 0.166 nan 8.370 nan 0.000 0.492 281 L N 1.116 122.355 121.223 0.027 0.000 2.023 281 L HA -0.025 4.309 4.340 -0.009 0.000 0.205 281 L C 2.231 179.154 176.870 0.089 0.000 1.073 281 L CA 1.818 56.676 54.840 0.030 0.000 0.745 281 L CB -0.910 41.133 42.059 -0.027 0.000 0.900 281 L HN -0.041 nan 8.230 nan 0.000 0.435 282 A N 0.101 122.937 122.820 0.027 0.000 1.869 282 A HA -0.273 4.042 4.320 -0.009 0.000 0.218 282 A C 2.316 180.007 177.584 0.178 0.000 1.203 282 A CA 2.466 54.515 52.037 0.020 0.000 0.638 282 A CB -1.295 17.573 19.000 -0.220 0.000 0.831 282 A HN 0.539 nan 8.150 nan 0.000 0.450 283 L N -1.500 119.839 121.223 0.193 0.000 2.011 283 L HA -0.363 3.972 4.340 -0.009 0.000 0.225 283 L C 2.761 179.770 176.870 0.232 0.000 1.084 283 L CA 2.288 57.283 54.840 0.258 0.000 0.791 283 L CB -0.783 41.401 42.059 0.208 0.000 0.898 283 L HN 0.668 nan 8.230 nan 0.000 0.440 284 H N -0.307 118.832 119.070 0.115 0.000 2.253 284 H HA -0.182 4.369 4.556 -0.009 0.000 0.296 284 H C 2.252 177.644 175.328 0.107 0.000 1.067 284 H CA 2.562 58.665 56.048 0.092 0.000 1.245 284 H CB -0.103 29.697 29.762 0.064 0.000 1.364 284 H HN 0.130 nan 8.280 nan 0.000 0.494 285 V N 1.436 121.518 119.914 0.280 0.000 2.277 285 V HA -0.350 3.765 4.120 -0.009 0.000 0.255 285 V C 2.506 178.691 176.094 0.153 0.000 1.074 285 V CA 2.456 64.893 62.300 0.230 0.000 1.058 285 V CB -0.866 31.134 31.823 0.295 0.000 0.656 285 V HN 0.531 nan 8.190 nan 0.000 0.449 286 E N 0.594 120.918 120.200 0.208 0.000 2.002 286 E HA -0.293 4.052 4.350 -0.009 0.000 0.205 286 E C 2.272 178.887 176.600 0.025 0.000 1.020 286 E CA 1.643 58.114 56.400 0.119 0.000 0.856 286 E CB -0.449 29.382 29.700 0.219 0.000 0.788 286 E HN 0.470 nan 8.360 nan 0.000 0.477 287 A N 0.558 123.396 122.820 0.031 0.000 2.009 287 A HA -0.307 4.008 4.320 -0.009 0.000 0.222 287 A C 2.039 179.549 177.584 -0.123 0.000 1.175 287 A CA 2.330 54.343 52.037 -0.040 0.000 0.651 287 A CB -0.799 18.174 19.000 -0.044 0.000 0.815 287 A HN 0.504 nan 8.150 nan 0.000 0.459 288 E N -0.806 119.287 120.200 -0.178 0.000 2.299 288 E HA 0.224 4.568 4.350 -0.009 0.000 0.193 288 E C 1.772 178.282 176.600 -0.150 0.000 0.998 288 E CA 1.036 57.326 56.400 -0.183 0.000 0.851 288 E CB -0.233 29.336 29.700 -0.218 0.000 0.795 288 E HN 0.499 nan 8.360 nan 0.000 0.492 289 A N 0.363 123.074 122.820 -0.183 0.000 1.956 289 A HA 0.119 4.434 4.320 -0.009 0.000 0.212 289 A C 2.145 179.483 177.584 -0.410 0.000 1.188 289 A CA 0.474 52.324 52.037 -0.312 0.000 0.675 289 A CB -0.402 18.344 19.000 -0.424 0.000 0.845 289 A HN 0.396 nan 8.150 nan 0.000 0.455 290 I N 0.317 120.680 120.570 -0.345 0.000 2.493 290 I HA -0.207 3.958 4.170 -0.009 0.000 0.254 290 I C 2.279 178.272 176.117 -0.207 0.000 1.160 290 I CA 1.604 62.727 61.300 -0.295 0.000 1.445 290 I CB -0.031 37.888 38.000 -0.134 0.000 1.086 290 I HN 0.477 nan 8.210 nan 0.000 0.433 291 R N 0.193 120.599 120.500 -0.156 0.000 2.297 291 R HA 0.091 4.426 4.340 -0.009 0.000 0.197 291 R C 1.400 177.646 176.300 -0.091 0.000 0.943 291 R CA 0.663 56.701 56.100 -0.103 0.000 1.038 291 R CB -0.259 29.995 30.300 -0.076 0.000 0.957 291 R HN 0.357 nan 8.270 nan 0.000 0.484 292 L N 0.089 121.231 121.223 -0.134 0.000 2.513 292 L HA 0.206 4.540 4.340 -0.009 0.000 0.222 292 L C 1.718 178.533 176.870 -0.091 0.000 1.096 292 L CA 0.151 54.926 54.840 -0.108 0.000 0.857 292 L CB 0.047 41.989 42.059 -0.196 0.000 1.026 292 L HN 0.202 nan 8.230 nan 0.000 0.469 293 L N -0.418 120.709 121.223 -0.159 0.000 2.131 293 L HA -0.122 4.213 4.340 -0.009 0.000 0.206 293 L C 2.450 179.279 176.870 -0.069 0.000 1.087 293 L CA 0.639 55.397 54.840 -0.137 0.000 0.767 293 L CB -0.237 41.681 42.059 -0.235 0.000 0.917 293 L HN 0.171 nan 8.230 nan 0.000 0.441 294 E N 1.172 121.321 120.200 -0.085 0.000 2.070 294 E HA -0.231 4.114 4.350 -0.009 0.000 0.197 294 E C 2.046 178.640 176.600 -0.010 0.000 1.004 294 E CA 1.685 58.051 56.400 -0.056 0.000 0.805 294 E CB -0.165 29.502 29.700 -0.056 0.000 0.744 294 E HN 0.377 nan 8.360 nan 0.000 0.451 295 I N -0.710 119.876 120.570 0.028 0.000 2.110 295 I HA -0.272 3.892 4.170 -0.009 0.000 0.236 295 I C 1.984 178.150 176.117 0.082 0.000 1.068 295 I CA 1.329 62.672 61.300 0.071 0.000 1.333 295 I CB -0.418 37.672 38.000 0.151 0.000 1.054 295 I HN 0.178 nan 8.210 nan 0.000 0.402 296 Y N 0.852 121.109 120.300 -0.071 0.000 2.263 296 Y HA -0.019 4.525 4.550 -0.009 0.000 0.292 296 Y C 0.957 176.823 175.900 -0.056 0.000 1.130 296 Y CA 0.900 58.963 58.100 -0.063 0.000 1.179 296 Y CB 0.013 38.430 38.460 -0.072 0.000 0.998 296 Y HN -0.019 nan 8.280 nan 0.000 0.532 297 K N 0.550 120.997 120.400 0.079 0.000 2.606 297 K HA 0.342 4.656 4.320 -0.009 0.000 0.196 297 K C -3.000 173.598 176.600 -0.003 0.000 1.048 297 K CA -2.021 54.279 56.287 0.022 0.000 1.017 297 K CB 0.967 33.477 32.500 0.016 0.000 1.413 297 K HN -0.001 nan 8.250 nan 0.000 0.568 298 P HA 0.205 nan 4.420 nan 0.000 0.275 298 P C 0.913 178.210 177.300 -0.005 0.000 1.227 298 P CA 0.445 63.537 63.100 -0.014 0.000 0.781 298 P CB 1.209 32.898 31.700 -0.019 0.000 0.906 299 G N 2.492 111.293 108.800 0.001 0.000 3.922 299 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.208 299 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.208 299 G C -0.188 174.728 174.900 0.028 0.000 1.491 299 G CA -0.576 44.534 45.100 0.016 0.000 1.017 299 G HN 0.668 nan 8.290 nan 0.000 0.603 300 R N 2.210 122.723 120.500 0.022 0.000 2.586 300 R HA 0.174 4.509 4.340 -0.009 0.000 0.346 300 R C -0.289 176.029 176.300 0.031 0.000 1.044 300 R CA 0.274 56.395 56.100 0.035 0.000 1.004 300 R CB -0.610 29.707 30.300 0.028 0.000 0.968 300 R HN 0.583 nan 8.270 nan 0.000 0.438 301 K N 4.218 124.673 120.400 0.093 0.000 2.163 301 K HA 0.073 4.388 4.320 -0.009 0.000 0.267 301 K C -0.085 176.601 176.600 0.144 0.000 1.098 301 K CA 0.326 56.712 56.287 0.164 0.000 1.062 301 K CB 0.057 32.806 32.500 0.414 0.000 1.033 301 K HN 0.436 nan 8.250 nan 0.000 0.396 302 L N 4.278 125.438 121.223 -0.105 0.000 2.280 302 L HA 0.377 4.712 4.340 -0.009 0.000 0.287 302 L C -0.555 176.197 176.870 -0.197 0.000 1.023 302 L CA -0.943 53.887 54.840 -0.016 0.000 0.819 302 L CB 0.148 42.193 42.059 -0.023 0.000 1.212 302 L HN 0.384 nan 8.230 nan 0.000 0.420 303 Y N 0.445 120.848 120.300 0.173 0.000 2.468 303 Y HA 0.255 4.800 4.550 -0.009 0.000 0.342 303 Y C 0.948 176.986 175.900 0.230 0.000 1.021 303 Y CA -0.609 57.604 58.100 0.188 0.000 1.079 303 Y CB 2.057 40.587 38.460 0.116 0.000 1.226 303 Y HN 0.490 nan 8.280 nan 0.000 0.460 304 T N 2.731 117.507 114.554 0.371 0.000 2.923 304 T HA 0.035 4.380 4.350 -0.009 0.000 0.304 304 T C -0.273 174.403 174.700 -0.041 0.000 1.044 304 T CA -0.128 61.909 62.100 -0.106 0.000 1.141 304 T CB -0.562 68.249 68.868 -0.095 0.000 1.023 304 T HN 0.783 nan 8.240 nan 0.000 0.533 305 N N 3.738 122.355 118.700 -0.138 0.000 2.370 305 N HA 0.337 5.072 4.740 -0.009 0.000 0.303 305 N C 1.134 176.719 175.510 0.125 0.000 1.103 305 N CA -0.574 52.518 53.050 0.070 0.000 0.848 305 N CB 1.455 40.039 38.487 0.162 0.000 1.235 305 N HN 0.315 nan 8.380 nan 0.000 0.496 306 V N 1.135 121.147 119.914 0.163 0.000 2.257 306 V HA -0.385 3.730 4.120 -0.009 0.000 0.257 306 V C 1.825 178.085 176.094 0.277 0.000 1.077 306 V CA 2.370 64.811 62.300 0.236 0.000 1.063 306 V CB -0.671 31.307 31.823 0.258 0.000 0.664 306 V HN 0.776 nan 8.190 nan 0.000 0.450 307 E N -0.694 119.641 120.200 0.225 0.000 2.164 307 E HA -0.320 4.025 4.350 -0.009 0.000 0.206 307 E C 1.889 178.571 176.600 0.137 0.000 1.032 307 E CA 2.300 58.800 56.400 0.166 0.000 0.832 307 E CB -0.719 29.029 29.700 0.080 0.000 0.742 307 E HN 0.805 nan 8.360 nan 0.000 0.460 308 F N 0.743 120.670 119.950 -0.039 0.000 2.025 308 F HA -0.302 4.220 4.527 -0.009 0.000 0.297 308 F C 2.317 178.058 175.800 -0.098 0.000 1.132 308 F CA 1.795 59.715 58.000 -0.135 0.000 1.191 308 F CB -0.827 37.980 39.000 -0.321 0.000 0.963 308 F HN -0.013 nan 8.300 nan 0.000 0.481 309 Y N 0.175 120.476 120.300 0.001 0.000 2.333 309 Y HA -0.087 4.457 4.550 -0.009 0.000 0.290 309 Y C 2.510 178.292 175.900 -0.197 0.000 1.144 309 Y CA 1.122 59.148 58.100 -0.123 0.000 1.228 309 Y CB -1.082 37.408 38.460 0.051 0.000 0.985 309 Y HN 0.216 nan 8.280 nan 0.000 0.542 310 A N -0.108 122.717 122.820 0.009 0.000 1.972 310 A HA -0.138 4.177 4.320 -0.009 0.000 0.219 310 A C 2.426 179.943 177.584 -0.112 0.000 1.169 310 A CA 1.638 53.544 52.037 -0.218 0.000 0.635 310 A CB -1.066 18.057 19.000 0.205 0.000 0.810 310 A HN 0.393 nan 8.150 nan 0.000 0.446 311 A N -0.267 122.498 122.820 -0.092 0.000 1.930 311 A HA 0.229 4.544 4.320 -0.009 0.000 0.217 311 A C 2.454 179.909 177.584 -0.214 0.000 1.175 311 A CA 1.880 53.845 52.037 -0.120 0.000 0.627 311 A CB -0.834 18.044 19.000 -0.203 0.000 0.815 311 A HN 0.922 nan 8.150 nan 0.000 0.443 312 A N -0.369 122.235 122.820 -0.359 0.000 1.840 312 A HA 0.051 4.366 4.320 -0.009 0.000 0.214 312 A C 2.187 179.644 177.584 -0.212 0.000 1.198 312 A CA 1.640 53.468 52.037 -0.348 0.000 0.608 312 A CB -1.107 17.579 19.000 -0.522 0.000 0.839 312 A HN 0.426 nan 8.150 nan 0.000 0.443 313 V N 0.502 120.300 119.914 -0.194 0.000 2.278 313 V HA -0.378 3.736 4.120 -0.009 0.000 0.251 313 V C 2.725 178.702 176.094 -0.195 0.000 1.062 313 V CA 2.269 64.462 62.300 -0.178 0.000 1.038 313 V CB -0.909 30.774 31.823 -0.234 0.000 0.646 313 V HN 0.506 nan 8.190 nan 0.000 0.447 314 M N -0.373 119.120 119.600 -0.178 0.000 2.065 314 M HA -0.194 4.281 4.480 -0.009 0.000 0.259 314 M C 2.372 178.641 176.300 -0.051 0.000 1.069 314 M CA 1.961 57.210 55.300 -0.085 0.000 1.110 314 M CB -1.328 31.315 32.600 0.072 0.000 1.328 314 M HN 0.328 nan 8.290 nan 0.000 0.405 315 R N 0.369 120.833 120.500 -0.061 0.000 2.133 315 R HA -0.176 4.159 4.340 -0.009 0.000 0.247 315 R C 2.046 178.310 176.300 -0.061 0.000 1.151 315 R CA 1.941 58.007 56.100 -0.057 0.000 0.971 315 R CB -0.230 30.010 30.300 -0.100 0.000 0.866 315 R HN 0.372 nan 8.270 nan 0.000 0.447 316 A N 1.405 124.170 122.820 -0.091 0.000 1.930 316 A HA -0.063 4.252 4.320 -0.009 0.000 0.217 316 A C 1.940 179.480 177.584 -0.074 0.000 1.175 316 A CA 1.311 53.297 52.037 -0.086 0.000 0.627 316 A CB -0.382 18.557 19.000 -0.101 0.000 0.815 316 A HN 0.585 nan 8.150 nan 0.000 0.443 317 I N -4.506 115.997 120.570 -0.112 0.000 3.874 317 I HA 0.229 4.393 4.170 -0.009 0.000 0.331 317 I C -0.896 175.264 176.117 0.072 0.000 1.489 317 I CA -0.125 61.126 61.300 -0.082 0.000 1.187 317 I CB -0.352 37.427 38.000 -0.368 0.000 1.150 317 I HN 0.005 nan 8.210 nan 0.000 0.412 318 D N 0.883 121.335 120.400 0.086 0.000 2.737 318 D HA -0.249 4.386 4.640 -0.009 0.000 0.233 318 D C -0.597 175.881 176.300 0.298 0.000 1.155 318 D CA 1.100 55.183 54.000 0.138 0.000 0.667 318 D CB -1.616 39.241 40.800 0.095 0.000 1.060 318 D HN 0.358 nan 8.370 nan 0.000 0.427 319 F N 1.978 121.921 119.950 -0.013 0.000 2.384 319 F HA 0.168 4.690 4.527 -0.009 0.000 0.359 319 F C 1.003 176.815 175.800 0.021 0.000 1.143 319 F CA -1.866 56.127 58.000 -0.011 0.000 1.216 319 F CB 0.066 39.069 39.000 0.004 0.000 1.512 319 F HN -0.113 nan 8.300 nan 0.000 0.573 320 D N 0.556 121.032 120.400 0.127 0.000 2.370 320 D HA -0.125 4.510 4.640 -0.009 0.000 0.235 320 D C 0.791 177.163 176.300 0.120 0.000 1.228 320 D CA -0.022 54.031 54.000 0.087 0.000 0.884 320 D CB 0.700 41.517 40.800 0.029 0.000 1.201 320 D HN 0.316 nan 8.370 nan 0.000 0.456 321 D N -0.194 120.269 120.400 0.105 0.000 2.172 321 D HA -0.213 4.422 4.640 -0.009 0.000 0.196 321 D C 1.644 178.028 176.300 0.140 0.000 0.999 321 D CA 1.649 55.727 54.000 0.129 0.000 0.856 321 D CB -0.116 40.713 40.800 0.047 0.000 0.934 321 D HN 0.674 nan 8.370 nan 0.000 0.453 322 E N -0.171 120.076 120.200 0.078 0.000 2.130 322 E HA -0.163 4.182 4.350 -0.009 0.000 0.196 322 E C 1.661 178.310 176.600 0.082 0.000 0.998 322 E CA 0.655 57.093 56.400 0.063 0.000 0.806 322 E CB -0.066 29.646 29.700 0.021 0.000 0.738 322 E HN 0.311 nan 8.360 nan 0.000 0.459 323 L N 0.425 121.680 121.223 0.054 0.000 2.599 323 L HA -0.013 4.322 4.340 -0.009 0.000 0.230 323 L C 1.645 178.598 176.870 0.139 0.000 1.141 323 L CA -0.377 54.470 54.840 0.011 0.000 0.877 323 L CB -0.122 41.787 42.059 -0.250 0.000 1.009 323 L HN 0.180 nan 8.230 nan 0.000 0.447 324 F N 1.030 121.046 119.950 0.110 0.000 1.982 324 F HA -0.296 4.225 4.527 -0.009 0.000 0.296 324 F C 2.518 178.436 175.800 0.196 0.000 1.199 324 F CA 2.376 60.480 58.000 0.173 0.000 1.174 324 F CB -0.593 38.470 39.000 0.104 0.000 0.963 324 F HN -0.086 nan 8.300 nan 0.000 0.495 325 T N 1.883 116.790 114.554 0.588 0.000 2.624 325 T HA -0.231 4.114 4.350 -0.009 0.000 0.266 325 T C -0.569 174.297 174.700 0.277 0.000 1.050 325 T CA 2.676 65.012 62.100 0.395 0.000 1.163 325 T CB -1.446 67.573 68.868 0.250 0.000 0.861 325 T HN 0.196 nan 8.240 nan 0.000 0.443 326 P HA -0.125 nan 4.420 nan 0.000 0.211 326 P C 1.762 179.140 177.300 0.130 0.000 1.181 326 P CA 1.597 64.791 63.100 0.157 0.000 0.929 326 P CB -0.389 31.389 31.700 0.129 0.000 0.789 327 T N -1.187 113.454 114.554 0.146 0.000 2.653 327 T HA -0.263 4.081 4.350 -0.009 0.000 0.267 327 T C 1.499 176.221 174.700 0.037 0.000 1.037 327 T CA 1.673 63.843 62.100 0.117 0.000 1.159 327 T CB -1.180 67.866 68.868 0.296 0.000 0.859 327 T HN 0.013 nan 8.240 nan 0.000 0.449 328 F N 1.370 121.265 119.950 -0.091 0.000 2.069 328 F HA -0.184 4.337 4.527 -0.009 0.000 0.298 328 F C 2.719 178.436 175.800 -0.140 0.000 1.113 328 F CA 1.687 59.618 58.000 -0.115 0.000 1.214 328 F CB -0.427 38.565 39.000 -0.013 0.000 0.978 328 F HN 0.075 nan 8.300 nan 0.000 0.474 329 S N 0.449 116.238 115.700 0.149 0.000 2.377 329 S HA -0.332 4.133 4.470 -0.009 0.000 0.224 329 S C 2.257 176.775 174.600 -0.137 0.000 1.042 329 S CA 1.466 59.672 58.200 0.011 0.000 1.086 329 S CB -1.208 62.117 63.200 0.208 0.000 0.995 329 S HN 0.552 nan 8.310 nan 0.000 0.428 330 A N 0.819 123.596 122.820 -0.072 0.000 2.067 330 A HA -0.213 4.102 4.320 -0.009 0.000 0.224 330 A C 2.268 179.793 177.584 -0.099 0.000 1.172 330 A CA 2.282 54.256 52.037 -0.106 0.000 0.662 330 A CB -0.787 18.054 19.000 -0.264 0.000 0.814 330 A HN 0.465 nan 8.150 nan 0.000 0.468 331 S N -1.535 114.055 115.700 -0.184 0.000 2.355 331 S HA 0.002 4.467 4.470 -0.009 0.000 0.216 331 S C 1.953 176.388 174.600 -0.276 0.000 1.037 331 S CA 0.874 59.011 58.200 -0.104 0.000 0.955 331 S CB -0.277 62.777 63.200 -0.243 0.000 0.877 331 S HN 0.572 nan 8.310 nan 0.000 0.488 332 R N 1.664 121.819 120.500 -0.576 0.000 2.303 332 R HA 0.043 4.378 4.340 -0.009 0.000 0.225 332 R C 1.934 177.671 176.300 -0.938 0.000 1.114 332 R CA 0.833 56.451 56.100 -0.803 0.000 1.007 332 R CB -0.791 28.897 30.300 -1.021 0.000 0.861 332 R HN 0.378 nan 8.270 nan 0.000 0.471 333 M N -0.893 118.359 119.600 -0.579 0.000 2.149 333 M HA -0.133 4.342 4.480 -0.009 0.000 0.261 333 M C 1.451 177.760 176.300 0.015 0.000 1.064 333 M CA 1.601 56.834 55.300 -0.112 0.000 1.102 333 M CB -0.202 32.443 32.600 0.076 0.000 1.369 333 M HN 0.015 nan 8.290 nan 0.000 0.408 334 V N 0.103 119.981 119.914 -0.059 0.000 2.229 334 V HA -0.165 3.950 4.120 -0.009 0.000 0.243 334 V C 2.535 178.613 176.094 -0.026 0.000 1.042 334 V CA 2.079 64.359 62.300 -0.033 0.000 1.000 334 V CB -2.007 29.749 31.823 -0.112 0.000 0.637 334 V HN 0.640 nan 8.190 nan 0.000 0.446 335 G N -0.587 108.150 108.800 -0.105 0.000 2.556 335 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.220 335 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.220 335 G C 1.262 176.308 174.900 0.243 0.000 1.156 335 G CA 1.331 46.433 45.100 0.002 0.000 0.766 335 G HN 0.462 nan 8.290 nan 0.000 0.583 336 W N 0.499 121.859 121.300 0.100 0.000 2.322 336 W HA -0.097 4.558 4.660 -0.007 0.000 0.326 336 W C 2.972 179.550 176.519 0.098 0.000 1.224 336 W CA 0.643 58.047 57.345 0.098 0.000 1.257 336 W CB -1.685 27.811 29.460 0.060 0.000 1.174 336 W HN 0.256 nan 8.180 nan 0.000 0.460 337 C N 0.621 120.116 119.300 0.326 0.000 2.349 337 C HA -0.257 4.197 4.460 -0.009 0.000 0.274 337 C C 3.005 178.050 174.990 0.092 0.000 1.178 337 C CA 2.292 61.408 59.018 0.163 0.000 1.769 337 C CB -1.605 26.198 27.740 0.106 0.000 2.047 337 C HN 0.464 nan 8.230 nan 0.000 0.448 338 A N -0.100 122.744 122.820 0.040 0.000 1.894 338 A HA -0.314 4.001 4.320 -0.009 0.000 0.220 338 A C 2.000 179.557 177.584 -0.045 0.000 1.237 338 A CA 2.411 54.407 52.037 -0.068 0.000 0.660 338 A CB -1.257 17.677 19.000 -0.110 0.000 0.835 338 A HN 0.818 nan 8.150 nan 0.000 0.461 339 H N -1.218 117.881 119.070 0.049 0.000 2.387 339 H HA -0.081 4.469 4.556 -0.009 0.000 0.299 339 H C 2.356 177.730 175.328 0.076 0.000 1.090 339 H CA 1.686 57.781 56.048 0.078 0.000 1.332 339 H CB -0.302 29.546 29.762 0.143 0.000 1.386 339 H HN 0.323 nan 8.280 nan 0.000 0.516 340 V N 1.360 121.388 119.914 0.192 0.000 2.223 340 V HA -0.260 3.855 4.120 -0.009 0.000 0.244 340 V C 2.833 178.952 176.094 0.043 0.000 1.045 340 V CA 1.520 63.887 62.300 0.111 0.000 1.000 340 V CB -0.740 31.133 31.823 0.084 0.000 0.635 340 V HN 0.256 nan 8.190 nan 0.000 0.445 341 L N -0.044 121.184 121.223 0.008 0.000 2.151 341 L HA -0.294 4.041 4.340 -0.009 0.000 0.215 341 L C 2.547 179.397 176.870 -0.034 0.000 1.084 341 L CA 2.262 57.080 54.840 -0.038 0.000 0.764 341 L CB -0.511 41.505 42.059 -0.071 0.000 0.891 341 L HN 0.509 nan 8.230 nan 0.000 0.435 342 E N -0.494 119.694 120.200 -0.020 0.000 2.122 342 E HA -0.235 4.110 4.350 -0.009 0.000 0.190 342 E C 2.171 178.794 176.600 0.037 0.000 0.977 342 E CA 0.508 56.901 56.400 -0.012 0.000 0.820 342 E CB 0.111 29.780 29.700 -0.052 0.000 0.770 342 E HN 0.318 nan 8.360 nan 0.000 0.462 343 Q N 0.870 120.718 119.800 0.079 0.000 2.096 343 Q HA -0.131 4.204 4.340 -0.009 0.000 0.204 343 Q C 1.810 177.863 176.000 0.089 0.000 0.982 343 Q CA 2.147 58.026 55.803 0.126 0.000 0.850 343 Q CB -0.451 28.395 28.738 0.181 0.000 0.901 343 Q HN 0.333 nan 8.270 nan 0.000 0.422 344 A N -0.388 122.440 122.820 0.014 0.000 2.015 344 A HA -0.129 4.186 4.320 -0.009 0.000 0.219 344 A C 1.942 179.525 177.584 -0.002 0.000 1.163 344 A CA 1.440 53.415 52.037 -0.103 0.000 0.646 344 A CB -0.541 18.174 19.000 -0.475 0.000 0.806 344 A HN 0.430 nan 8.150 nan 0.000 0.448 345 E N 1.254 121.491 120.200 0.061 0.000 2.058 345 E HA -0.160 4.184 4.350 -0.009 0.000 0.194 345 E C -0.126 176.551 176.600 0.129 0.000 0.997 345 E CA 1.552 58.026 56.400 0.123 0.000 0.801 345 E CB -0.168 29.569 29.700 0.061 0.000 0.746 345 E HN 0.867 nan 8.360 nan 0.000 0.450 346 N N -0.221 118.536 118.700 0.095 0.000 2.609 346 N HA 0.189 4.924 4.740 -0.009 0.000 0.268 346 N C -0.906 174.649 175.510 0.075 0.000 1.106 346 N CA -0.388 52.711 53.050 0.083 0.000 0.823 346 N CB 0.678 39.195 38.487 0.050 0.000 1.263 346 N HN 0.001 nan 8.380 nan 0.000 0.533 347 N N 1.809 120.568 118.700 0.099 0.000 2.267 347 N HA 0.376 5.111 4.740 -0.009 0.000 0.266 347 N C -0.291 175.203 175.510 -0.027 0.000 1.295 347 N CA 0.228 53.319 53.050 0.069 0.000 0.914 347 N CB 0.453 39.001 38.487 0.102 0.000 1.083 347 N HN 0.501 nan 8.380 nan 0.000 0.507 348 M N -0.388 119.151 119.600 -0.101 0.000 3.782 348 M HA 0.355 4.830 4.480 -0.009 0.000 0.341 348 M C -1.573 174.580 176.300 -0.245 0.000 1.544 348 M CA -0.614 54.550 55.300 -0.226 0.000 0.892 348 M CB 1.307 33.645 32.600 -0.437 0.000 2.101 348 M HN 0.400 nan 8.290 nan 0.000 0.498 349 I N 1.185 121.563 120.570 -0.320 0.000 2.576 349 I HA 0.312 4.476 4.170 -0.009 0.000 0.279 349 I C -1.011 174.983 176.117 -0.205 0.000 1.114 349 I CA -0.379 60.809 61.300 -0.187 0.000 1.076 349 I CB 0.982 38.922 38.000 -0.101 0.000 1.212 349 I HN 0.706 nan 8.210 nan 0.000 0.472 350 F N 4.886 124.856 119.950 0.033 0.000 2.667 350 F HA 0.087 4.608 4.527 -0.009 0.000 0.295 350 F C 1.449 177.273 175.800 0.040 0.000 1.185 350 F CA 0.259 58.292 58.000 0.056 0.000 1.479 350 F CB -0.312 38.730 39.000 0.071 0.000 1.116 350 F HN 0.374 nan 8.300 nan 0.000 0.606 351 R N 2.416 122.983 120.500 0.112 0.000 3.588 351 R HA -0.098 4.237 4.340 -0.009 0.000 0.321 351 R C -2.062 174.291 176.300 0.090 0.000 0.664 351 R CA -0.263 55.883 56.100 0.076 0.000 1.038 351 R CB -0.936 29.380 30.300 0.026 0.000 0.907 351 R HN 0.166 nan 8.270 nan 0.000 0.358 352 P HA 0.321 nan 4.420 nan 0.000 0.288 352 P C -0.755 176.575 177.300 0.050 0.000 1.297 352 P CA -0.609 62.549 63.100 0.096 0.000 0.864 352 P CB 1.897 33.673 31.700 0.125 0.000 1.237 353 S N -1.621 114.097 115.700 0.030 0.000 2.709 353 S HA 0.837 5.302 4.470 -0.009 0.000 0.302 353 S C -1.160 173.436 174.600 -0.007 0.000 1.127 353 S CA -0.507 57.698 58.200 0.009 0.000 0.905 353 S CB 1.032 64.233 63.200 0.002 0.000 1.151 353 S HN 0.789 nan 8.310 nan 0.000 0.510 354 A N 0.895 123.710 122.820 -0.009 0.000 2.566 354 A HA 0.709 5.023 4.320 -0.009 0.000 0.292 354 A C -1.481 176.101 177.584 -0.003 0.000 1.112 354 A CA -0.606 51.420 52.037 -0.019 0.000 0.707 354 A CB 1.364 20.361 19.000 -0.004 0.000 1.302 354 A HN 0.697 nan 8.150 nan 0.000 0.409 355 Q N 0.496 120.286 119.800 -0.017 0.000 2.278 355 Q HA 0.327 4.662 4.340 -0.009 0.000 0.257 355 Q C -1.681 174.363 176.000 0.074 0.000 0.928 355 Q CA -0.392 55.417 55.803 0.011 0.000 0.932 355 Q CB 1.472 30.186 28.738 -0.040 0.000 1.221 355 Q HN 0.646 nan 8.270 nan 0.000 0.434 356 Y N 2.974 123.259 120.300 -0.025 0.000 2.336 356 Y HA 0.093 4.641 4.550 -0.004 0.000 0.335 356 Y C 0.679 176.574 175.900 -0.008 0.000 1.046 356 Y CA 0.447 58.538 58.100 -0.015 0.000 1.198 356 Y CB 0.956 39.408 38.460 -0.012 0.000 1.182 356 Y HN 0.606 nan 8.280 nan 0.000 0.502 357 T N 4.440 118.744 114.554 -0.416 0.000 2.671 357 T HA 0.080 4.425 4.350 -0.009 0.000 0.250 357 T C 0.908 175.150 174.700 -0.763 0.000 1.068 357 T CA 1.011 62.856 62.100 -0.424 0.000 1.177 357 T CB -0.919 67.818 68.868 -0.218 0.000 0.876 357 T HN 0.982 nan 8.240 nan 0.000 0.405 358 G N 1.412 109.648 108.800 -0.939 0.000 2.971 358 G HA2 0.263 4.217 3.960 -0.009 0.000 0.227 358 G HA3 0.263 4.217 3.960 -0.009 0.000 0.227 358 G C 0.059 174.622 174.900 -0.561 0.000 1.214 358 G CA -0.032 44.644 45.100 -0.707 0.000 0.854 358 G HN 0.702 nan 8.290 nan 0.000 0.566 359 A N 0.927 123.673 122.820 -0.123 0.000 2.371 359 A HA 0.587 4.902 4.320 -0.009 0.000 0.257 359 A C 0.627 178.306 177.584 0.158 0.000 1.089 359 A CA -0.230 51.806 52.037 -0.002 0.000 0.794 359 A CB 0.277 19.281 19.000 0.006 0.000 1.029 359 A HN 1.420 nan 8.150 nan 0.000 0.488 360 I N 0.487 121.150 120.570 0.155 0.000 2.498 360 I HA 0.706 4.870 4.170 -0.009 0.000 0.301 360 I C -2.040 174.126 176.117 0.081 0.000 0.984 360 I CA -1.947 59.450 61.300 0.162 0.000 1.204 360 I CB 1.499 39.590 38.000 0.151 0.000 1.362 360 I HN 0.499 nan 8.210 nan 0.000 0.471 361 P HA 0.336 nan 4.420 nan 0.000 0.281 361 P C -1.028 176.287 177.300 0.026 0.000 1.249 361 P CA -0.409 62.712 63.100 0.035 0.000 0.810 361 P CB 1.085 32.801 31.700 0.026 0.000 1.008 362 E N 1.059 121.271 120.200 0.019 0.000 2.331 362 E HA 0.017 4.362 4.350 -0.009 0.000 0.272 362 E C 1.005 177.611 176.600 0.009 0.000 1.036 362 E CA -0.562 55.846 56.400 0.014 0.000 0.864 362 E CB 0.946 30.653 29.700 0.012 0.000 1.035 362 E HN 0.415 nan 8.360 nan 0.000 0.408 363 E N 1.291 121.495 120.200 0.007 0.000 2.147 363 E HA -0.149 4.196 4.350 -0.009 0.000 0.199 363 E C 0.942 177.544 176.600 0.003 0.000 1.005 363 E CA 0.613 57.016 56.400 0.004 0.000 0.810 363 E CB -0.299 29.402 29.700 0.003 0.000 0.736 363 E HN 0.374 nan 8.360 nan 0.000 0.460 364 V N 0.000 119.916 119.914 0.004 0.000 2.409 364 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 364 V CA 0.000 62.302 62.300 0.003 0.000 1.235 364 V CB 0.000 31.825 31.823 0.004 0.000 1.184 364 V HN 0.000 nan 8.190 nan 0.000 0.556