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 3e5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSLIKENMR MMVVMEGSVN GYQFKCTGEG DGNPYMGTQT MRIKVVEGGP DATA SEQUENCE LPFAFDILAT SFXXXSKTFI KHTKGIPDFF KQSFPEGFTW ERVTRYEDGG DATA SEQUENCE VFTVMQDTSL EDGCLVYHAK VRGVNFPSNG AVMQKKTKGW EPSTEMLYPA DATA SEQUENCE DGGLRGYSQM ALNVDGGGYL SCSFETTYRS KKTVENFKMP GFHFVDHRLE DATA SEQUENCE RLEESDKEMF VVQHEHAVAK FCDLPSKLGR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 N N 1.869 120.559 118.700 -0.017 0.000 3.050 2 N HA 0.419 5.146 4.740 -0.022 0.000 0.289 2 N C -0.501 175.008 175.510 -0.002 0.000 1.209 2 N CA 0.038 53.082 53.050 -0.011 0.000 1.154 2 N CB 0.448 38.923 38.487 -0.020 0.000 1.444 2 N HN 0.453 nan 8.380 nan 0.000 0.529 3 S N -0.315 115.394 115.700 0.014 0.000 2.621 3 S HA 0.113 4.570 4.470 -0.022 0.000 0.271 3 S C 0.511 175.127 174.600 0.027 0.000 1.131 3 S CA -0.704 57.512 58.200 0.027 0.000 0.962 3 S CB -0.238 62.987 63.200 0.042 0.000 1.199 3 S HN 0.181 nan 8.310 nan 0.000 0.474 4 L N 1.182 122.425 121.223 0.033 0.000 1.988 4 L HA 0.121 4.448 4.340 -0.022 0.000 0.207 4 L C 0.499 177.338 176.870 -0.052 0.000 1.071 4 L CA 1.062 55.903 54.840 0.001 0.000 0.744 4 L CB -0.219 41.861 42.059 0.035 0.000 0.893 4 L HN 0.506 nan 8.230 nan 0.000 0.433 5 I N 1.792 122.347 120.570 -0.025 0.000 2.363 5 I HA 0.074 4.231 4.170 -0.022 0.000 0.292 5 I C 0.439 176.613 176.117 0.095 0.000 1.075 5 I CA 0.057 61.311 61.300 -0.076 0.000 1.333 5 I CB 0.208 38.136 38.000 -0.121 0.000 1.415 5 I HN 0.139 nan 8.210 nan 0.000 0.502 6 K N 4.349 124.772 120.400 0.039 0.000 2.102 6 K HA 0.100 4.407 4.320 -0.022 0.000 0.244 6 K C 1.014 177.737 176.600 0.205 0.000 1.021 6 K CA -0.528 55.822 56.287 0.105 0.000 0.913 6 K CB 1.224 33.747 32.500 0.039 0.000 1.062 6 K HN 0.317 nan 8.250 nan 0.000 0.485 7 E N 1.047 121.359 120.200 0.186 0.000 2.130 7 E HA -0.228 4.108 4.350 -0.022 0.000 0.196 7 E C -0.046 176.656 176.600 0.171 0.000 0.998 7 E CA 1.547 58.080 56.400 0.221 0.000 0.806 7 E CB 0.019 29.779 29.700 0.101 0.000 0.738 7 E HN 0.495 nan 8.360 nan 0.000 0.459 8 N N -0.663 118.103 118.700 0.109 0.000 2.296 8 N HA 0.294 5.021 4.740 -0.022 0.000 0.294 8 N C -1.337 174.220 175.510 0.079 0.000 1.033 8 N CA -0.570 52.542 53.050 0.103 0.000 0.839 8 N CB 0.779 39.317 38.487 0.085 0.000 1.395 8 N HN -0.131 nan 8.380 nan 0.000 0.479 9 M N 1.628 121.305 119.600 0.129 0.000 2.658 9 M HA 0.511 4.978 4.480 -0.022 0.000 0.295 9 M C -0.385 176.028 176.300 0.189 0.000 1.248 9 M CA -0.491 54.874 55.300 0.109 0.000 0.843 9 M CB 2.284 34.881 32.600 -0.005 0.000 1.749 9 M HN 0.507 nan 8.290 nan 0.000 0.464 10 R N 1.476 122.040 120.500 0.107 0.000 2.902 10 R HA 0.867 5.194 4.340 -0.022 0.000 0.258 10 R C -0.554 175.770 176.300 0.039 0.000 1.071 10 R CA -0.862 55.279 56.100 0.068 0.000 1.024 10 R CB 2.508 32.819 30.300 0.019 0.000 1.184 10 R HN 0.742 nan 8.270 nan 0.000 0.492 11 M N 0.331 119.909 119.600 -0.037 0.000 2.520 11 M HA 0.484 4.951 4.480 -0.022 0.000 0.283 11 M C -1.827 174.370 176.300 -0.172 0.000 1.237 11 M CA -0.629 54.566 55.300 -0.175 0.000 0.885 11 M CB 2.524 34.962 32.600 -0.271 0.000 1.727 11 M HN 0.519 nan 8.290 nan 0.000 0.468 12 M N 2.470 121.932 119.600 -0.229 0.000 2.465 12 M HA 0.786 5.253 4.480 -0.022 0.000 0.316 12 M C -1.237 175.025 176.300 -0.063 0.000 1.121 12 M CA -1.117 54.125 55.300 -0.097 0.000 0.934 12 M CB 2.559 35.129 32.600 -0.050 0.000 1.692 12 M HN 0.611 nan 8.290 nan 0.000 0.444 13 V N 3.147 123.113 119.914 0.087 0.000 2.733 13 V HA 0.597 4.704 4.120 -0.022 0.000 0.306 13 V C -1.434 174.815 176.094 0.258 0.000 1.084 13 V CA -0.531 61.917 62.300 0.247 0.000 0.905 13 V CB 2.536 34.622 31.823 0.439 0.000 1.010 13 V HN 0.676 nan 8.190 nan 0.000 0.424 14 V N 7.570 127.638 119.914 0.257 0.000 2.376 14 V HA 0.514 4.620 4.120 -0.022 0.000 0.287 14 V C -0.079 176.160 176.094 0.240 0.000 1.015 14 V CA -0.328 62.104 62.300 0.221 0.000 0.834 14 V CB 1.503 33.407 31.823 0.133 0.000 1.001 14 V HN 0.887 nan 8.190 nan 0.000 0.428 15 M N 5.635 125.383 119.600 0.246 0.000 2.436 15 M HA 0.694 5.161 4.480 -0.022 0.000 0.331 15 M C -0.815 175.505 176.300 0.032 0.000 1.135 15 M CA -0.147 55.235 55.300 0.137 0.000 0.987 15 M CB 1.796 34.476 32.600 0.133 0.000 1.687 15 M HN 0.877 nan 8.290 nan 0.000 0.445 16 E N 3.298 123.424 120.200 -0.123 0.000 2.390 16 E HA 0.803 5.140 4.350 -0.022 0.000 0.280 16 E C -1.043 175.294 176.600 -0.438 0.000 0.992 16 E CA -0.862 55.327 56.400 -0.350 0.000 0.790 16 E CB 2.050 31.647 29.700 -0.172 0.000 1.248 16 E HN 0.906 nan 8.360 nan 0.000 0.447 17 G N 0.716 109.127 108.800 -0.648 0.000 2.373 17 G HA2 0.359 4.306 3.960 -0.022 0.000 0.250 17 G HA3 0.359 4.306 3.960 -0.022 0.000 0.250 17 G C -1.196 173.532 174.900 -0.286 0.000 1.304 17 G CA -0.091 44.789 45.100 -0.367 0.000 0.948 17 G HN 1.280 nan 8.290 nan 0.000 0.474 18 S N -1.980 113.769 115.700 0.082 0.000 2.607 18 S HA 0.820 5.277 4.470 -0.022 0.000 0.273 18 S C -1.534 173.257 174.600 0.319 0.000 1.148 18 S CA -0.520 57.870 58.200 0.316 0.000 0.833 18 S CB 2.076 65.366 63.200 0.149 0.000 1.130 18 S HN 1.620 nan 8.310 nan 0.000 0.470 19 V N 2.147 122.191 119.914 0.216 0.000 2.524 19 V HA 0.503 4.610 4.120 -0.022 0.000 0.297 19 V C -0.528 175.571 176.094 0.008 0.000 1.035 19 V CA -0.707 61.531 62.300 -0.104 0.000 0.867 19 V CB 0.972 32.218 31.823 -0.963 0.000 1.004 19 V HN 1.065 nan 8.190 nan 0.000 0.426 20 N N 3.816 122.560 118.700 0.073 0.000 2.735 20 N HA -0.207 4.520 4.740 -0.022 0.000 0.248 20 N C 1.129 176.722 175.510 0.139 0.000 1.083 20 N CA 2.015 55.135 53.050 0.116 0.000 0.703 20 N CB -0.958 37.589 38.487 0.099 0.000 1.005 20 N HN 1.547 nan 8.380 nan 0.000 0.550 21 G N -2.095 106.789 108.800 0.140 0.000 2.225 21 G HA2 -0.381 3.566 3.960 -0.022 0.000 0.254 21 G HA3 -0.381 3.566 3.960 -0.022 0.000 0.254 21 G C -0.072 174.937 174.900 0.182 0.000 0.988 21 G CA 0.340 45.521 45.100 0.135 0.000 0.625 21 G HN 0.573 nan 8.290 nan 0.000 0.527 22 Y N 3.313 123.690 120.300 0.128 0.000 2.350 22 Y HA 0.554 5.092 4.550 -0.019 0.000 0.340 22 Y C 0.702 176.767 175.900 0.275 0.000 1.006 22 Y CA -0.660 57.548 58.100 0.181 0.000 1.166 22 Y CB 0.682 39.265 38.460 0.205 0.000 1.168 22 Y HN 0.251 nan 8.280 nan 0.000 0.502 23 Q N 6.860 126.581 119.800 -0.131 0.000 2.299 23 Q HA 0.346 4.673 4.340 -0.022 0.000 0.246 23 Q C -0.997 175.088 176.000 0.142 0.000 0.935 23 Q CA -0.226 55.575 55.803 -0.004 0.000 0.887 23 Q CB 1.914 30.579 28.738 -0.120 0.000 1.223 23 Q HN 0.738 nan 8.270 nan 0.000 0.439 24 F N -1.682 118.317 119.950 0.082 0.000 2.779 24 F HA 0.735 5.251 4.527 -0.019 0.000 0.316 24 F C -1.483 174.400 175.800 0.139 0.000 1.164 24 F CA -1.270 56.826 58.000 0.161 0.000 0.924 24 F CB 1.815 41.009 39.000 0.323 0.000 1.348 24 F HN 0.368 nan 8.300 nan 0.000 0.467 25 K N 1.150 121.673 120.400 0.205 0.000 2.543 25 K HA 0.706 5.013 4.320 -0.022 0.000 0.255 25 K C -2.312 174.476 176.600 0.313 0.000 0.934 25 K CA -0.268 56.073 56.287 0.090 0.000 0.810 25 K CB 2.090 34.614 32.500 0.039 0.000 1.315 25 K HN 1.006 nan 8.250 nan 0.000 0.433 26 C N 1.891 121.396 119.300 0.342 0.000 2.634 26 C HA 0.790 5.237 4.460 -0.022 0.000 0.313 26 C C -0.561 174.624 174.990 0.326 0.000 1.198 26 C CA -0.459 58.807 59.018 0.413 0.000 1.605 26 C CB 1.535 29.680 27.740 0.675 0.000 2.196 26 C HN 0.863 nan 8.230 nan 0.000 0.486 27 T N -0.045 114.661 114.554 0.253 0.000 2.900 27 T HA 0.899 5.235 4.350 -0.022 0.000 0.295 27 T C -0.533 174.253 174.700 0.142 0.000 1.044 27 T CA -0.156 62.060 62.100 0.194 0.000 0.995 27 T CB 1.937 70.886 68.868 0.135 0.000 1.072 27 T HN 1.395 nan 8.240 nan 0.000 0.473 28 G N 1.377 110.251 108.800 0.124 0.000 2.646 28 G HA2 0.651 4.598 3.960 -0.022 0.000 0.291 28 G HA3 0.651 4.598 3.960 -0.022 0.000 0.291 28 G C -1.827 173.101 174.900 0.047 0.000 1.445 28 G CA -0.845 44.286 45.100 0.052 0.000 0.814 28 G HN 1.093 nan 8.290 nan 0.000 0.495 29 E N -1.255 118.952 120.200 0.011 0.000 2.430 29 E HA 0.849 5.186 4.350 -0.022 0.000 0.279 29 E C 0.010 176.596 176.600 -0.024 0.000 1.003 29 E CA -0.306 56.090 56.400 -0.005 0.000 0.801 29 E CB 1.510 31.213 29.700 0.005 0.000 1.313 29 E HN 1.617 nan 8.360 nan 0.000 0.459 30 G N 0.236 109.013 108.800 -0.039 0.000 2.435 30 G HA2 0.598 4.545 3.960 -0.022 0.000 0.296 30 G HA3 0.598 4.545 3.960 -0.022 0.000 0.296 30 G C -1.695 173.175 174.900 -0.050 0.000 1.240 30 G CA -0.009 45.060 45.100 -0.052 0.000 0.872 30 G HN 0.900 nan 8.290 nan 0.000 0.480 31 D N -2.273 118.079 120.400 -0.081 0.000 2.713 31 D HA 0.713 5.340 4.640 -0.022 0.000 0.306 31 D C 0.023 176.262 176.300 -0.103 0.000 1.299 31 D CA 0.129 54.115 54.000 -0.024 0.000 0.823 31 D CB 1.099 41.919 40.800 0.033 0.000 1.353 31 D HN 1.602 nan 8.370 nan 0.000 0.447 32 G N -0.880 107.986 108.800 0.110 0.000 2.342 32 G HA2 0.375 4.322 3.960 -0.022 0.000 0.297 32 G HA3 0.375 4.322 3.960 -0.022 0.000 0.297 32 G C -1.897 173.236 174.900 0.389 0.000 1.313 32 G CA -0.921 44.268 45.100 0.147 0.000 0.830 32 G HN 0.557 nan 8.290 nan 0.000 0.506 33 N N 0.783 119.677 118.700 0.322 0.000 2.621 33 N HA 0.417 5.144 4.740 -0.022 0.000 0.237 33 N C -1.760 173.866 175.510 0.193 0.000 0.997 33 N CA -1.976 51.211 53.050 0.228 0.000 0.918 33 N CB 2.258 40.838 38.487 0.156 0.000 1.122 33 N HN -0.018 nan 8.380 nan 0.000 0.510 34 P HA -0.108 nan 4.420 nan 0.000 0.218 34 P C 0.401 177.484 177.300 -0.361 0.000 1.146 34 P CA 1.381 64.202 63.100 -0.465 0.000 0.813 34 P CB 0.066 31.216 31.700 -0.916 0.000 0.778 35 Y N -2.377 117.944 120.300 0.035 0.000 2.448 35 Y HA 0.144 4.681 4.550 -0.022 0.000 0.289 35 Y C 2.335 178.279 175.900 0.073 0.000 1.114 35 Y CA 0.547 58.682 58.100 0.059 0.000 1.235 35 Y CB -0.581 37.903 38.460 0.039 0.000 1.045 35 Y HN -0.137 nan 8.280 nan 0.000 0.554 36 M N -0.882 118.826 119.600 0.180 0.000 2.509 36 M HA 0.224 4.691 4.480 -0.022 0.000 0.250 36 M C 1.268 177.629 176.300 0.101 0.000 1.132 36 M CA 0.834 56.210 55.300 0.125 0.000 1.080 36 M CB 0.250 32.898 32.600 0.080 0.000 1.408 36 M HN 0.387 nan 8.290 nan 0.000 0.484 37 G N 2.453 111.319 108.800 0.110 0.000 2.198 37 G HA2 -0.221 3.726 3.960 -0.022 0.000 0.257 37 G HA3 -0.221 3.726 3.960 -0.022 0.000 0.257 37 G C 0.056 175.003 174.900 0.078 0.000 1.042 37 G CA 0.486 45.665 45.100 0.130 0.000 0.791 37 G HN 0.512 nan 8.290 nan 0.000 0.502 38 T N -2.640 111.924 114.554 0.017 0.000 2.888 38 T HA 0.794 5.131 4.350 -0.022 0.000 0.284 38 T C -0.509 174.105 174.700 -0.144 0.000 1.017 38 T CA -0.645 61.380 62.100 -0.126 0.000 1.022 38 T CB 2.904 71.706 68.868 -0.110 0.000 1.013 38 T HN 0.372 nan 8.240 nan 0.000 0.465 39 Q N 0.502 120.057 119.800 -0.408 0.000 2.340 39 Q HA 0.557 4.884 4.340 -0.022 0.000 0.276 39 Q C -1.507 174.269 176.000 -0.373 0.000 1.048 39 Q CA -0.808 54.716 55.803 -0.466 0.000 0.832 39 Q CB 2.881 31.323 28.738 -0.492 0.000 1.373 39 Q HN 0.862 nan 8.270 nan 0.000 0.409 40 T N 2.040 116.479 114.554 -0.192 0.000 2.952 40 T HA 0.637 4.974 4.350 -0.022 0.000 0.305 40 T C -1.041 173.609 174.700 -0.083 0.000 1.064 40 T CA -0.533 61.547 62.100 -0.033 0.000 1.008 40 T CB 1.316 70.239 68.868 0.091 0.000 1.078 40 T HN 0.507 nan 8.240 nan 0.000 0.459 41 M N 2.148 121.707 119.600 -0.069 0.000 2.433 41 M HA 0.618 5.085 4.480 -0.022 0.000 0.290 41 M C -1.746 174.470 176.300 -0.140 0.000 1.173 41 M CA -0.788 54.459 55.300 -0.089 0.000 0.905 41 M CB 2.315 34.873 32.600 -0.070 0.000 1.692 41 M HN 0.425 nan 8.290 nan 0.000 0.462 42 R N 3.275 123.692 120.500 -0.138 0.000 2.387 42 R HA 0.754 5.081 4.340 -0.022 0.000 0.314 42 R C -1.468 174.687 176.300 -0.241 0.000 0.958 42 R CA -0.075 55.888 56.100 -0.229 0.000 0.846 42 R CB 1.229 31.514 30.300 -0.025 0.000 1.147 42 R HN 0.559 nan 8.270 nan 0.000 0.447 43 I N 2.095 122.408 120.570 -0.428 0.000 2.608 43 I HA 0.481 4.637 4.170 -0.022 0.000 0.295 43 I C -0.567 175.428 176.117 -0.202 0.000 1.049 43 I CA -0.887 60.237 61.300 -0.293 0.000 1.063 43 I CB 2.318 40.059 38.000 -0.431 0.000 1.248 43 I HN 0.308 nan 8.210 nan 0.000 0.424 44 K N 4.318 124.734 120.400 0.026 0.000 2.378 44 K HA 0.595 4.901 4.320 -0.022 0.000 0.252 44 K C -1.255 175.451 176.600 0.177 0.000 0.931 44 K CA -0.908 55.456 56.287 0.129 0.000 0.794 44 K CB 2.707 35.323 32.500 0.193 0.000 1.181 44 K HN 0.217 nan 8.250 nan 0.000 0.425 45 V N 3.546 123.571 119.914 0.186 0.000 2.313 45 V HA -0.032 4.075 4.120 -0.022 0.000 0.252 45 V C 1.323 177.530 176.094 0.189 0.000 1.112 45 V CA -0.243 62.199 62.300 0.236 0.000 0.984 45 V CB 0.235 32.186 31.823 0.212 0.000 1.157 45 V HN 0.778 nan 8.190 nan 0.000 0.493 46 V N 1.193 121.218 119.914 0.185 0.000 3.380 46 V HA 0.238 4.345 4.120 -0.022 0.000 0.268 46 V C 0.619 176.789 176.094 0.126 0.000 1.168 46 V CA 0.943 63.324 62.300 0.135 0.000 1.156 46 V CB -0.648 31.244 31.823 0.114 0.000 0.785 46 V HN 0.828 nan 8.190 nan 0.000 0.487 47 E N -1.066 119.234 120.200 0.167 0.000 2.363 47 E HA 0.530 4.867 4.350 -0.022 0.000 0.281 47 E C 0.504 177.243 176.600 0.232 0.000 0.953 47 E CA -0.336 56.154 56.400 0.150 0.000 0.778 47 E CB 1.729 31.488 29.700 0.099 0.000 1.220 47 E HN 0.238 nan 8.360 nan 0.000 0.431 48 G N 1.577 110.500 108.800 0.205 0.000 2.189 48 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.267 48 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.267 48 G C 0.506 175.660 174.900 0.423 0.000 0.975 48 G CA 0.105 45.408 45.100 0.338 0.000 0.644 48 G HN 0.715 nan 8.290 nan 0.000 0.537 49 G N 0.473 109.420 108.800 0.246 0.000 2.432 49 G HA2 0.580 4.527 3.960 -0.022 0.000 0.257 49 G HA3 0.580 4.527 3.960 -0.022 0.000 0.257 49 G C -1.776 173.183 174.900 0.099 0.000 1.238 49 G CA -0.581 44.602 45.100 0.139 0.000 0.838 49 G HN 0.223 nan 8.290 nan 0.000 0.547 50 P HA 0.200 nan 4.420 nan 0.000 0.276 50 P C 0.109 177.319 177.300 -0.150 0.000 1.235 50 P CA -0.301 62.769 63.100 -0.049 0.000 0.772 50 P CB 1.054 32.714 31.700 -0.067 0.000 0.871 51 L N 5.893 126.958 121.223 -0.264 0.000 2.490 51 L HA 0.081 4.408 4.340 -0.022 0.000 0.274 51 L C -1.046 175.459 176.870 -0.609 0.000 1.201 51 L CA -1.167 53.330 54.840 -0.570 0.000 0.869 51 L CB -0.087 41.326 42.059 -1.077 0.000 1.123 51 L HN 0.290 nan 8.230 nan 0.000 0.484 52 P HA 0.016 nan 4.420 nan 0.000 0.256 52 P C -0.683 176.507 177.300 -0.185 0.000 1.335 52 P CA 0.418 63.291 63.100 -0.379 0.000 0.808 52 P CB -0.298 31.135 31.700 -0.446 0.000 1.305 53 F N -2.564 117.216 119.950 -0.284 0.000 2.643 53 F HA 0.792 5.310 4.527 -0.014 0.000 0.314 53 F C -0.836 174.819 175.800 -0.242 0.000 1.096 53 F CA -2.297 55.529 58.000 -0.291 0.000 0.953 53 F CB 0.504 39.252 39.000 -0.420 0.000 1.345 53 F HN -0.225 nan 8.300 nan 0.000 0.468 54 A N 1.551 124.352 122.820 -0.031 0.000 2.450 54 A HA 0.265 4.572 4.320 -0.022 0.000 0.255 54 A C 0.432 178.033 177.584 0.027 0.000 1.096 54 A CA -0.291 51.718 52.037 -0.047 0.000 0.778 54 A CB -0.428 18.551 19.000 -0.036 0.000 1.031 54 A HN 0.980 nan 8.150 nan 0.000 0.494 55 F N 1.657 121.523 119.950 -0.139 0.000 2.250 55 F HA -0.190 4.327 4.527 -0.017 0.000 0.301 55 F C 1.572 177.428 175.800 0.093 0.000 1.077 55 F CA 2.121 60.090 58.000 -0.051 0.000 1.348 55 F CB 0.129 39.082 39.000 -0.078 0.000 1.040 55 F HN 0.727 nan 8.300 nan 0.000 0.509 56 D N 0.942 121.506 120.400 0.273 0.000 2.149 56 D HA -0.254 4.373 4.640 -0.022 0.000 0.194 56 D C 2.222 178.789 176.300 0.445 0.000 1.001 56 D CA 2.091 56.303 54.000 0.353 0.000 0.849 56 D CB -0.579 40.273 40.800 0.087 0.000 0.939 56 D HN 0.581 nan 8.370 nan 0.000 0.449 57 I N -1.980 118.696 120.570 0.178 0.000 2.700 57 I HA -0.162 3.995 4.170 -0.022 0.000 0.261 57 I C 1.789 177.733 176.117 -0.289 0.000 1.219 57 I CA 1.121 62.437 61.300 0.027 0.000 1.463 57 I CB -0.306 37.481 38.000 -0.355 0.000 1.092 57 I HN -0.075 nan 8.210 nan 0.000 0.452 58 L N 0.601 121.680 121.223 -0.240 0.000 2.585 58 L HA 0.337 4.663 4.340 -0.022 0.000 0.226 58 L C 2.821 179.694 176.870 0.004 0.000 1.113 58 L CA 0.426 55.112 54.840 -0.256 0.000 0.876 58 L CB -0.463 41.368 42.059 -0.379 0.000 1.072 58 L HN 0.277 nan 8.230 nan 0.000 0.468 59 A N 1.232 124.143 122.820 0.152 0.000 1.869 59 A HA -0.285 4.022 4.320 -0.022 0.000 0.218 59 A C 2.348 180.024 177.584 0.153 0.000 1.203 59 A CA 2.738 54.947 52.037 0.287 0.000 0.638 59 A CB -1.101 18.109 19.000 0.349 0.000 0.831 59 A HN 0.476 nan 8.150 nan 0.000 0.450 60 T N -3.248 111.265 114.554 -0.068 0.000 3.163 60 T HA 0.092 4.428 4.350 -0.022 0.000 0.260 60 T C 1.436 176.091 174.700 -0.076 0.000 1.156 60 T CA 1.326 63.327 62.100 -0.165 0.000 1.072 60 T CB -0.147 68.481 68.868 -0.401 0.000 0.937 60 T HN 0.263 nan 8.240 nan 0.000 0.528 61 S N -0.022 115.682 115.700 0.007 0.000 2.486 61 S HA 0.361 4.818 4.470 -0.022 0.000 0.220 61 S C 0.219 174.811 174.600 -0.015 0.000 1.011 61 S CA -0.352 57.879 58.200 0.053 0.000 0.921 61 S CB -0.128 63.050 63.200 -0.037 0.000 0.785 61 S HN 0.539 nan 8.310 nan 0.000 0.517 67 K N 0.887 121.218 120.400 -0.115 0.000 2.360 67 K HA -0.033 4.273 4.320 -0.022 0.000 0.201 67 K C 1.726 178.151 176.600 -0.292 0.000 1.046 67 K CA 1.515 57.435 56.287 -0.612 0.000 0.940 67 K CB -1.030 30.291 32.500 -1.965 0.000 0.748 67 K HN 0.615 nan 8.250 nan 0.000 0.465 68 T N 0.912 115.575 114.554 0.181 0.000 2.833 68 T HA -0.075 4.262 4.350 -0.022 0.000 0.269 68 T C 0.527 175.159 174.700 -0.113 0.000 1.054 68 T CA 0.789 62.977 62.100 0.146 0.000 1.135 68 T CB -0.225 68.705 68.868 0.103 0.000 0.869 68 T HN 0.092 nan 8.240 nan 0.000 0.466 69 F N 1.864 121.831 119.950 0.027 0.000 2.640 69 F HA 0.449 4.965 4.527 -0.020 0.000 0.354 69 F C 0.074 175.853 175.800 -0.034 0.000 1.213 69 F CA -0.667 57.322 58.000 -0.018 0.000 1.314 69 F CB -0.670 38.325 39.000 -0.008 0.000 1.679 69 F HN 0.019 nan 8.300 nan 0.000 0.622 70 I N 1.606 122.223 120.570 0.079 0.000 2.478 70 I HA 0.197 4.354 4.170 -0.022 0.000 0.287 70 I C -0.068 176.021 176.117 -0.047 0.000 1.042 70 I CA -1.050 60.242 61.300 -0.014 0.000 1.067 70 I CB 1.886 39.847 38.000 -0.064 0.000 1.233 70 I HN 0.094 nan 8.210 nan 0.000 0.431 71 K N 5.165 125.524 120.400 -0.070 0.000 2.401 71 K HA 0.239 4.545 4.320 -0.022 0.000 0.278 71 K C -1.096 175.376 176.600 -0.213 0.000 1.018 71 K CA 0.058 56.336 56.287 -0.015 0.000 0.981 71 K CB 0.440 32.969 32.500 0.050 0.000 0.933 71 K HN 0.546 nan 8.250 nan 0.000 0.477 72 H N 0.833 119.928 119.070 0.042 0.000 2.589 72 H HA 0.249 4.792 4.556 -0.022 0.000 0.351 72 H C -0.293 175.038 175.328 0.005 0.000 1.074 72 H CA -0.423 55.623 56.048 -0.004 0.000 1.203 72 H CB 1.893 31.652 29.762 -0.005 0.000 1.558 72 H HN 0.529 nan 8.280 nan 0.000 0.522 73 T N 1.248 115.836 114.554 0.056 0.000 2.852 73 T HA 0.180 4.517 4.350 -0.022 0.000 0.281 73 T C 0.097 174.839 174.700 0.069 0.000 0.993 73 T CA -0.922 61.210 62.100 0.053 0.000 0.933 73 T CB 0.695 69.579 68.868 0.027 0.000 1.187 73 T HN 0.432 nan 8.240 nan 0.000 0.559 74 K N -0.255 120.196 120.400 0.084 0.000 2.249 74 K HA 0.432 4.738 4.320 -0.022 0.000 0.280 74 K C 1.016 177.708 176.600 0.154 0.000 1.033 74 K CA 0.536 56.881 56.287 0.096 0.000 0.946 74 K CB -0.028 32.524 32.500 0.086 0.000 1.005 74 K HN 0.782 nan 8.250 nan 0.000 0.469 75 G N 3.561 112.451 108.800 0.149 0.000 2.213 75 G HA2 -0.177 3.770 3.960 -0.022 0.000 0.226 75 G HA3 -0.177 3.770 3.960 -0.022 0.000 0.226 75 G C -0.006 175.028 174.900 0.223 0.000 0.992 75 G CA 0.012 45.263 45.100 0.251 0.000 0.632 75 G HN 0.548 nan 8.290 nan 0.000 0.511 76 I N 2.819 123.404 120.570 0.024 0.000 2.460 76 I HA 0.269 4.425 4.170 -0.022 0.000 0.277 76 I C -2.230 173.817 176.117 -0.116 0.000 1.057 76 I CA -1.888 59.315 61.300 -0.162 0.000 1.179 76 I CB 1.536 39.278 38.000 -0.430 0.000 1.329 76 I HN -0.142 nan 8.210 nan 0.000 0.478 77 P HA -0.045 nan 4.420 nan 0.000 0.266 77 P C -0.417 176.739 177.300 -0.240 0.000 1.193 77 P CA 0.078 63.116 63.100 -0.103 0.000 0.770 77 P CB 0.706 32.398 31.700 -0.014 0.000 0.836 78 D N 2.032 122.226 120.400 -0.344 0.000 2.393 78 D HA 0.044 4.671 4.640 -0.022 0.000 0.232 78 D C 0.732 176.812 176.300 -0.366 0.000 1.192 78 D CA -0.342 53.327 54.000 -0.552 0.000 0.882 78 D CB -0.028 40.424 40.800 -0.580 0.000 1.038 78 D HN 0.204 nan 8.370 nan 0.000 0.499 79 F N 3.720 123.320 119.950 -0.582 0.000 2.134 79 F HA -0.156 4.358 4.527 -0.022 0.000 0.299 79 F C 1.191 176.423 175.800 -0.948 0.000 1.097 79 F CA 1.488 58.990 58.000 -0.830 0.000 1.264 79 F CB 0.001 38.376 39.000 -1.042 0.000 1.001 79 F HN 0.318 nan 8.300 nan 0.000 0.479 80 F N 0.332 120.121 119.950 -0.268 0.000 2.149 80 F HA 0.005 4.520 4.527 -0.021 0.000 0.294 80 F C 2.332 178.080 175.800 -0.086 0.000 1.095 80 F CA 0.989 58.792 58.000 -0.328 0.000 1.276 80 F CB -0.919 37.918 39.000 -0.271 0.000 1.023 80 F HN -0.300 nan 8.300 nan 0.000 0.480 81 K N 0.363 120.845 120.400 0.137 0.000 2.063 81 K HA -0.214 4.093 4.320 -0.022 0.000 0.208 81 K C 1.978 178.635 176.600 0.096 0.000 1.048 81 K CA 1.537 57.938 56.287 0.189 0.000 0.928 81 K CB -0.390 32.143 32.500 0.054 0.000 0.713 81 K HN 0.367 nan 8.250 nan 0.000 0.442 82 Q N 0.230 119.947 119.800 -0.139 0.000 2.437 82 Q HA -0.096 4.231 4.340 -0.022 0.000 0.210 82 Q C 1.964 177.797 176.000 -0.279 0.000 0.972 82 Q CA 1.312 57.003 55.803 -0.186 0.000 0.903 82 Q CB 0.076 28.643 28.738 -0.285 0.000 0.967 82 Q HN 0.323 nan 8.270 nan 0.000 0.486 83 S N -0.693 114.757 115.700 -0.417 0.000 2.489 83 S HA -0.014 4.443 4.470 -0.022 0.000 0.228 83 S C 0.439 174.825 174.600 -0.357 0.000 0.995 83 S CA -0.126 57.779 58.200 -0.491 0.000 0.934 83 S CB -0.080 62.797 63.200 -0.539 0.000 0.771 83 S HN 0.105 nan 8.310 nan 0.000 0.522 84 F N 2.660 122.612 119.950 0.003 0.000 2.378 84 F HA 0.381 4.895 4.527 -0.022 0.000 0.319 84 F C -0.746 175.063 175.800 0.015 0.000 1.155 84 F CA -2.134 55.879 58.000 0.022 0.000 1.157 84 F CB 0.364 39.381 39.000 0.028 0.000 1.252 84 F HN -0.065 nan 8.300 nan 0.000 0.550 85 P HA -0.103 nan 4.420 nan 0.000 0.221 85 P C 0.812 178.252 177.300 0.233 0.000 1.150 85 P CA 1.282 64.546 63.100 0.272 0.000 0.800 85 P CB 0.181 31.967 31.700 0.143 0.000 0.787 86 E N 0.331 120.587 120.200 0.093 0.000 2.065 86 E HA 0.003 4.340 4.350 -0.022 0.000 0.201 86 E C 1.431 178.012 176.600 -0.031 0.000 1.016 86 E CA 1.908 58.324 56.400 0.027 0.000 0.818 86 E CB -0.869 28.829 29.700 -0.003 0.000 0.749 86 E HN 0.415 nan 8.360 nan 0.000 0.453 87 G N -1.077 107.568 108.800 -0.258 0.000 2.447 87 G HA2 0.051 3.997 3.960 -0.022 0.000 0.220 87 G HA3 0.051 3.997 3.960 -0.022 0.000 0.220 87 G C -0.650 174.081 174.900 -0.280 0.000 1.261 87 G CA -0.544 44.248 45.100 -0.512 0.000 1.000 87 G HN 0.473 nan 8.290 nan 0.000 0.515 88 F N -2.432 117.442 119.950 -0.127 0.000 2.831 88 F HA 0.908 5.422 4.527 -0.023 0.000 0.318 88 F C -0.065 175.820 175.800 0.142 0.000 1.174 88 F CA -0.112 57.902 58.000 0.022 0.000 0.918 88 F CB 1.428 40.478 39.000 0.083 0.000 1.364 88 F HN 1.486 nan 8.300 nan 0.000 0.475 89 T N -1.864 113.038 114.554 0.580 0.000 2.812 89 T HA 0.782 5.119 4.350 -0.022 0.000 0.294 89 T C -1.893 173.134 174.700 0.545 0.000 1.159 89 T CA -0.599 61.714 62.100 0.355 0.000 1.008 89 T CB 2.457 71.380 68.868 0.092 0.000 1.289 89 T HN 1.542 nan 8.240 nan 0.000 0.514 90 W N 0.234 121.616 121.300 0.138 0.000 3.275 90 W HA 0.635 5.281 4.660 -0.024 0.000 0.306 90 W C -1.801 174.635 176.519 -0.139 0.000 1.259 90 W CA -0.924 56.403 57.345 -0.030 0.000 1.194 90 W CB 0.523 29.938 29.460 -0.074 0.000 1.375 90 W HN 1.041 nan 8.180 nan 0.000 0.564 91 E N 2.320 122.556 120.200 0.060 0.000 2.288 91 E HA 0.820 5.157 4.350 -0.022 0.000 0.268 91 E C -1.186 175.431 176.600 0.029 0.000 0.885 91 E CA -1.236 55.130 56.400 -0.056 0.000 0.767 91 E CB 3.586 33.227 29.700 -0.097 0.000 1.220 91 E HN 0.485 nan 8.360 nan 0.000 0.427 92 R N 1.374 121.881 120.500 0.013 0.000 2.594 92 R HA 0.448 4.774 4.340 -0.022 0.000 0.265 92 R C -2.070 174.220 176.300 -0.017 0.000 1.070 92 R CA -0.644 55.473 56.100 0.028 0.000 0.909 92 R CB 2.246 32.615 30.300 0.116 0.000 1.243 92 R HN 0.464 nan 8.270 nan 0.000 0.455 93 V N 2.488 122.418 119.914 0.028 0.000 2.444 93 V HA 0.446 4.553 4.120 -0.022 0.000 0.294 93 V C -0.388 175.789 176.094 0.138 0.000 1.022 93 V CA -0.673 61.655 62.300 0.047 0.000 0.850 93 V CB 1.870 33.715 31.823 0.038 0.000 0.992 93 V HN 0.791 nan 8.190 nan 0.000 0.426 94 T N 5.522 120.178 114.554 0.169 0.000 2.824 94 T HA 0.582 4.918 4.350 -0.022 0.000 0.280 94 T C -0.255 174.590 174.700 0.242 0.000 0.995 94 T CA -0.654 61.588 62.100 0.238 0.000 1.009 94 T CB 1.013 70.012 68.868 0.219 0.000 0.955 94 T HN 0.585 nan 8.240 nan 0.000 0.452 95 R N 2.418 123.016 120.500 0.164 0.000 2.439 95 R HA 0.381 4.708 4.340 -0.022 0.000 0.310 95 R C -1.152 175.192 176.300 0.074 0.000 0.955 95 R CA -0.725 55.456 56.100 0.137 0.000 0.853 95 R CB 1.591 31.944 30.300 0.087 0.000 1.171 95 R HN 0.612 nan 8.270 nan 0.000 0.449 96 Y N 1.449 121.754 120.300 0.009 0.000 2.301 96 Y HA -0.009 4.528 4.550 -0.022 0.000 0.325 96 Y C 1.836 177.736 175.900 -0.001 0.000 1.203 96 Y CA -0.268 57.846 58.100 0.024 0.000 1.255 96 Y CB 1.304 39.739 38.460 -0.042 0.000 1.232 96 Y HN 0.656 nan 8.280 nan 0.000 0.501 97 E N -0.103 120.182 120.200 0.141 0.000 2.265 97 E HA -0.217 4.120 4.350 -0.022 0.000 0.196 97 E C 0.544 177.188 176.600 0.074 0.000 0.996 97 E CA 1.543 57.994 56.400 0.086 0.000 0.832 97 E CB -0.105 29.640 29.700 0.074 0.000 0.756 97 E HN 0.764 nan 8.360 nan 0.000 0.491 98 D N -0.490 119.966 120.400 0.093 0.000 2.339 98 D HA 0.095 4.721 4.640 -0.022 0.000 0.217 98 D C 1.315 177.612 176.300 -0.006 0.000 1.050 98 D CA 0.598 54.625 54.000 0.046 0.000 0.856 98 D CB 0.764 41.597 40.800 0.055 0.000 0.922 98 D HN 0.360 nan 8.370 nan 0.000 0.518 99 G N -0.639 108.145 108.800 -0.025 0.000 2.545 99 G HA2 -0.111 3.836 3.960 -0.022 0.000 0.195 99 G HA3 -0.111 3.836 3.960 -0.022 0.000 0.195 99 G C 0.729 175.499 174.900 -0.217 0.000 1.009 99 G CA -0.132 44.917 45.100 -0.085 0.000 0.703 99 G HN 0.681 nan 8.290 nan 0.000 0.479 100 G N -0.066 108.461 108.800 -0.455 0.000 2.414 100 G HA2 0.533 4.479 3.960 -0.022 0.000 0.236 100 G HA3 0.533 4.479 3.960 -0.022 0.000 0.236 100 G C -0.300 174.329 174.900 -0.452 0.000 1.293 100 G CA 0.769 45.194 45.100 -1.125 0.000 0.869 100 G HN 1.136 nan 8.290 nan 0.000 0.556 101 V N 2.452 122.166 119.914 -0.333 0.000 2.623 101 V HA 0.474 4.581 4.120 -0.022 0.000 0.304 101 V C -1.177 175.101 176.094 0.308 0.000 1.054 101 V CA -0.684 61.657 62.300 0.068 0.000 0.882 101 V CB 1.682 33.527 31.823 0.036 0.000 1.002 101 V HN 0.672 nan 8.190 nan 0.000 0.424 102 F N 3.307 123.375 119.950 0.197 0.000 2.500 102 F HA 0.658 5.174 4.527 -0.019 0.000 0.349 102 F C 0.241 176.084 175.800 0.071 0.000 1.127 102 F CA -0.098 58.013 58.000 0.186 0.000 0.998 102 F CB 1.721 40.892 39.000 0.284 0.000 1.237 102 F HN 0.477 nan 8.300 nan 0.000 0.439 103 T N 5.468 119.787 114.554 -0.391 0.000 2.829 103 T HA 0.701 5.038 4.350 -0.022 0.000 0.282 103 T C -0.739 173.618 174.700 -0.572 0.000 0.990 103 T CA -0.515 61.374 62.100 -0.353 0.000 1.028 103 T CB 1.598 70.342 68.868 -0.207 0.000 0.951 103 T HN 0.294 nan 8.240 nan 0.000 0.460 104 V N 3.665 123.335 119.914 -0.407 0.000 2.876 104 V HA 0.615 4.722 4.120 -0.022 0.000 0.312 104 V C -0.504 175.327 176.094 -0.439 0.000 1.085 104 V CA -0.959 61.073 62.300 -0.447 0.000 0.945 104 V CB 2.183 33.790 31.823 -0.361 0.000 1.017 104 V HN 0.888 nan 8.190 nan 0.000 0.428 105 M N 4.102 123.387 119.600 -0.525 0.000 2.151 105 M HA 0.511 4.978 4.480 -0.022 0.000 0.290 105 M C -1.457 174.407 176.300 -0.726 0.000 0.965 105 M CA -0.247 54.729 55.300 -0.541 0.000 0.930 105 M CB 1.652 34.029 32.600 -0.372 0.000 1.560 105 M HN 0.789 nan 8.290 nan 0.000 0.438 106 Q N 3.530 122.755 119.800 -0.957 0.000 2.375 106 Q HA 0.347 4.674 4.340 -0.022 0.000 0.271 106 Q C -2.067 173.571 176.000 -0.602 0.000 1.074 106 Q CA -0.349 54.893 55.803 -0.934 0.000 0.808 106 Q CB 2.585 30.472 28.738 -1.418 0.000 1.327 106 Q HN 0.866 nan 8.270 nan 0.000 0.441 107 D N 1.967 122.158 120.400 -0.348 0.000 2.375 107 D HA 0.391 5.018 4.640 -0.022 0.000 0.247 107 D C -1.253 175.012 176.300 -0.059 0.000 1.061 107 D CA -0.140 53.773 54.000 -0.145 0.000 0.834 107 D CB 1.655 42.436 40.800 -0.032 0.000 1.247 107 D HN 0.367 nan 8.370 nan 0.000 0.489 108 T N 2.159 116.634 114.554 -0.131 0.000 2.792 108 T HA 0.463 4.800 4.350 -0.022 0.000 0.280 108 T C -0.226 174.422 174.700 -0.087 0.000 0.990 108 T CA -0.535 61.478 62.100 -0.144 0.000 0.960 108 T CB 1.264 69.696 68.868 -0.727 0.000 0.939 108 T HN 0.486 nan 8.240 nan 0.000 0.439 109 S N 2.659 118.433 115.700 0.125 0.000 2.732 109 S HA 0.844 5.300 4.470 -0.022 0.000 0.293 109 S C -1.478 173.268 174.600 0.243 0.000 1.159 109 S CA -0.998 57.300 58.200 0.164 0.000 0.847 109 S CB 1.571 64.829 63.200 0.098 0.000 1.169 109 S HN 0.440 nan 8.310 nan 0.000 0.501 110 L N 1.235 122.582 121.223 0.206 0.000 2.442 110 L HA 0.687 5.014 4.340 -0.022 0.000 0.261 110 L C -1.191 175.707 176.870 0.047 0.000 1.000 110 L CA -0.204 54.686 54.840 0.084 0.000 0.882 110 L CB 0.991 43.077 42.059 0.045 0.000 1.207 110 L HN 0.841 nan 8.230 nan 0.000 0.443 111 E N 2.774 122.985 120.200 0.018 0.000 2.129 111 E HA 0.454 4.791 4.350 -0.022 0.000 0.268 111 E C -0.574 176.023 176.600 -0.004 0.000 0.900 111 E CA 0.057 56.464 56.400 0.013 0.000 0.755 111 E CB 0.875 30.584 29.700 0.014 0.000 1.117 111 E HN 0.462 nan 8.360 nan 0.000 0.410 112 D N 3.541 123.940 120.400 -0.002 0.000 2.723 112 D HA -0.191 4.435 4.640 -0.022 0.000 0.236 112 D C 0.760 177.050 176.300 -0.017 0.000 1.138 112 D CA 1.712 55.708 54.000 -0.006 0.000 0.676 112 D CB -1.094 39.703 40.800 -0.005 0.000 1.069 112 D HN 0.847 nan 8.370 nan 0.000 0.430 113 G N -1.201 107.583 108.800 -0.027 0.000 2.184 113 G HA2 -0.368 3.579 3.960 -0.022 0.000 0.264 113 G HA3 -0.368 3.579 3.960 -0.022 0.000 0.264 113 G C 0.664 175.527 174.900 -0.062 0.000 0.975 113 G CA 0.631 45.704 45.100 -0.045 0.000 0.642 113 G HN 0.898 nan 8.290 nan 0.000 0.536 114 C N 1.050 120.318 119.300 -0.054 0.000 2.376 114 C HA 0.773 5.219 4.460 -0.022 0.000 0.335 114 C C 0.926 175.866 174.990 -0.083 0.000 1.229 114 C CA -1.239 57.742 59.018 -0.061 0.000 1.867 114 C CB 0.267 27.981 27.740 -0.043 0.000 2.319 114 C HN 0.422 nan 8.230 nan 0.000 0.515 115 L N 5.504 126.660 121.223 -0.112 0.000 2.331 115 L HA 0.489 4.816 4.340 -0.022 0.000 0.278 115 L C -0.244 176.490 176.870 -0.227 0.000 1.106 115 L CA -0.171 54.588 54.840 -0.135 0.000 0.824 115 L CB 1.035 43.029 42.059 -0.108 0.000 1.142 115 L HN 0.408 nan 8.230 nan 0.000 0.443 116 V N 3.575 123.434 119.914 -0.092 0.000 2.409 116 V HA 0.373 4.480 4.120 -0.022 0.000 0.291 116 V C -0.871 175.335 176.094 0.187 0.000 1.020 116 V CA -0.630 61.645 62.300 -0.042 0.000 0.848 116 V CB 1.457 33.298 31.823 0.030 0.000 0.990 116 V HN 0.337 nan 8.190 nan 0.000 0.430 117 Y N 3.546 123.913 120.300 0.111 0.000 2.335 117 Y HA 0.604 5.140 4.550 -0.023 0.000 0.338 117 Y C -0.038 175.941 175.900 0.132 0.000 0.977 117 Y CA -1.496 56.672 58.100 0.113 0.000 1.114 117 Y CB 1.252 39.808 38.460 0.159 0.000 1.182 117 Y HN 0.775 nan 8.280 nan 0.000 0.463 118 H N 1.955 121.100 119.070 0.126 0.000 2.646 118 H HA 0.818 5.360 4.556 -0.023 0.000 0.328 118 H C -1.715 173.561 175.328 -0.086 0.000 0.998 118 H CA -1.087 54.973 56.048 0.020 0.000 1.225 118 H CB 1.082 30.837 29.762 -0.011 0.000 1.457 118 H HN 0.730 nan 8.280 nan 0.000 0.505 119 A N 5.015 127.641 122.820 -0.323 0.000 2.335 119 A HA 0.516 4.823 4.320 -0.022 0.000 0.304 119 A C -0.882 176.441 177.584 -0.435 0.000 1.118 119 A CA -0.943 50.792 52.037 -0.503 0.000 0.757 119 A CB 0.748 19.533 19.000 -0.358 0.000 1.188 119 A HN 0.641 nan 8.150 nan 0.000 0.460 120 K N 1.858 121.950 120.400 -0.513 0.000 2.240 120 K HA 0.556 4.863 4.320 -0.022 0.000 0.271 120 K C -0.539 175.864 176.600 -0.328 0.000 1.018 120 K CA -0.284 55.811 56.287 -0.320 0.000 0.874 120 K CB 1.142 33.482 32.500 -0.267 0.000 1.098 120 K HN 0.941 nan 8.250 nan 0.000 0.458 121 V N 1.661 121.410 119.914 -0.275 0.000 2.864 121 V HA 0.741 4.848 4.120 -0.022 0.000 0.314 121 V C -1.161 174.774 176.094 -0.266 0.000 1.073 121 V CA -0.928 61.154 62.300 -0.363 0.000 0.956 121 V CB 1.828 33.481 31.823 -0.284 0.000 1.023 121 V HN 0.855 nan 8.190 nan 0.000 0.435 122 R N 2.371 122.641 120.500 -0.383 0.000 2.515 122 R HA 0.700 5.027 4.340 -0.022 0.000 0.291 122 R C -0.495 175.742 176.300 -0.104 0.000 1.046 122 R CA 0.007 56.011 56.100 -0.161 0.000 0.914 122 R CB 1.778 32.004 30.300 -0.123 0.000 1.191 122 R HN 1.262 nan 8.270 nan 0.000 0.435 123 G N 2.441 111.328 108.800 0.145 0.000 2.452 123 G HA2 0.627 4.574 3.960 -0.022 0.000 0.324 123 G HA3 0.627 4.574 3.960 -0.022 0.000 0.324 123 G C -0.953 174.112 174.900 0.275 0.000 1.214 123 G CA -0.429 44.897 45.100 0.377 0.000 0.947 123 G HN 0.598 nan 8.290 nan 0.000 0.478 124 V N -0.760 119.348 119.914 0.323 0.000 3.188 124 V HA 0.713 4.820 4.120 -0.022 0.000 0.305 124 V C 0.086 176.259 176.094 0.133 0.000 1.232 124 V CA -1.085 61.336 62.300 0.202 0.000 1.043 124 V CB 1.778 33.660 31.823 0.098 0.000 1.068 124 V HN 0.792 nan 8.190 nan 0.000 0.439 125 N N -0.538 118.217 118.700 0.092 0.000 2.782 125 N HA -0.188 4.539 4.740 -0.022 0.000 0.251 125 N C -0.656 174.804 175.510 -0.083 0.000 1.101 125 N CA 1.404 54.450 53.050 -0.007 0.000 0.764 125 N CB -1.769 36.682 38.487 -0.060 0.000 1.122 125 N HN 0.794 nan 8.380 nan 0.000 0.561 126 F N 2.145 122.068 119.950 -0.046 0.000 2.466 126 F HA 0.219 4.734 4.527 -0.020 0.000 0.363 126 F C -1.310 174.463 175.800 -0.046 0.000 1.109 126 F CA -1.585 56.365 58.000 -0.083 0.000 1.161 126 F CB 0.462 39.371 39.000 -0.151 0.000 1.117 126 F HN -0.134 nan 8.300 nan 0.000 0.539 127 P HA -0.080 nan 4.420 nan 0.000 0.261 127 P C 0.420 177.758 177.300 0.065 0.000 1.173 127 P CA 0.352 63.482 63.100 0.051 0.000 0.760 127 P CB 0.678 32.395 31.700 0.029 0.000 0.783 128 S N 2.209 117.939 115.700 0.050 0.000 2.400 128 S HA -0.143 4.313 4.470 -0.022 0.000 0.232 128 S C 1.051 175.667 174.600 0.027 0.000 1.025 128 S CA 1.102 59.325 58.200 0.040 0.000 0.993 128 S CB -0.576 62.643 63.200 0.032 0.000 0.808 128 S HN 0.527 nan 8.310 nan 0.000 0.478 129 N N 1.928 120.642 118.700 0.024 0.000 2.376 129 N HA 0.276 5.003 4.740 -0.022 0.000 0.249 129 N C 0.233 175.754 175.510 0.018 0.000 1.140 129 N CA 0.091 53.151 53.050 0.016 0.000 0.870 129 N CB 0.631 39.126 38.487 0.013 0.000 1.124 129 N HN 0.443 nan 8.380 nan 0.000 0.505 130 G N -0.907 107.910 108.800 0.028 0.000 2.437 130 G HA2 0.490 4.437 3.960 -0.022 0.000 0.319 130 G HA3 0.490 4.437 3.960 -0.022 0.000 0.319 130 G C 0.934 175.847 174.900 0.022 0.000 1.158 130 G CA -0.322 44.799 45.100 0.035 0.000 0.899 130 G HN 0.106 nan 8.290 nan 0.000 0.502 131 A N 0.453 123.283 122.820 0.017 0.000 1.948 131 A HA -0.049 4.258 4.320 -0.022 0.000 0.220 131 A C 2.449 180.022 177.584 -0.019 0.000 1.177 131 A CA 2.101 54.133 52.037 -0.008 0.000 0.636 131 A CB -0.525 18.465 19.000 -0.016 0.000 0.815 131 A HN 0.551 nan 8.150 nan 0.000 0.449 132 V N -0.235 119.678 119.914 -0.002 0.000 2.244 132 V HA -0.253 3.854 4.120 -0.022 0.000 0.244 132 V C 2.624 178.698 176.094 -0.034 0.000 1.042 132 V CA 1.965 64.243 62.300 -0.037 0.000 1.006 132 V CB -0.655 31.121 31.823 -0.078 0.000 0.641 132 V HN 0.504 nan 8.190 nan 0.000 0.446 133 M N -0.478 119.119 119.600 -0.005 0.000 2.279 133 M HA -0.109 4.358 4.480 -0.022 0.000 0.264 133 M C 1.999 178.286 176.300 -0.022 0.000 1.062 133 M CA 1.375 56.673 55.300 -0.002 0.000 1.099 133 M CB -1.158 31.459 32.600 0.028 0.000 1.394 133 M HN 0.345 nan 8.290 nan 0.000 0.426 134 Q N 0.557 120.346 119.800 -0.020 0.000 2.444 134 Q HA 0.064 4.390 4.340 -0.022 0.000 0.206 134 Q C 0.066 176.038 176.000 -0.046 0.000 0.948 134 Q CA 0.101 55.886 55.803 -0.030 0.000 0.946 134 Q CB 0.025 28.751 28.738 -0.021 0.000 1.027 134 Q HN 0.469 nan 8.270 nan 0.000 0.513 135 K N 0.942 121.310 120.400 -0.054 0.000 3.278 135 K HA -0.172 4.134 4.320 -0.022 0.000 0.270 135 K C -0.287 176.276 176.600 -0.063 0.000 0.955 135 K CA 0.462 56.708 56.287 -0.068 0.000 0.723 135 K CB -0.658 31.789 32.500 -0.090 0.000 1.382 135 K HN 0.102 nan 8.250 nan 0.000 0.461 136 K N 0.712 121.077 120.400 -0.058 0.000 2.861 136 K HA 0.043 4.350 4.320 -0.022 0.000 0.210 136 K C 0.380 176.933 176.600 -0.079 0.000 1.112 136 K CA 0.055 56.305 56.287 -0.061 0.000 1.076 136 K CB 0.905 33.376 32.500 -0.050 0.000 0.853 136 K HN 0.413 nan 8.250 nan 0.000 0.463 137 T N -1.652 112.848 114.554 -0.091 0.000 2.943 137 T HA 0.413 4.750 4.350 -0.022 0.000 0.284 137 T C 0.130 174.756 174.700 -0.123 0.000 1.015 137 T CA -0.716 61.307 62.100 -0.129 0.000 1.042 137 T CB 1.666 70.438 68.868 -0.160 0.000 1.055 137 T HN 0.044 nan 8.240 nan 0.000 0.500 138 K N 1.498 121.807 120.400 -0.151 0.000 3.309 138 K HA 0.519 4.826 4.320 -0.022 0.000 0.187 138 K C 0.358 176.898 176.600 -0.099 0.000 1.085 138 K CA -0.575 55.646 56.287 -0.111 0.000 0.867 138 K CB 0.638 33.076 32.500 -0.104 0.000 0.846 138 K HN 1.240 nan 8.250 nan 0.000 0.522 139 G N 0.812 109.545 108.800 -0.112 0.000 2.787 139 G HA2 -0.250 3.697 3.960 -0.022 0.000 0.685 139 G HA3 -0.250 3.697 3.960 -0.022 0.000 0.685 139 G C -1.043 173.804 174.900 -0.087 0.000 1.437 139 G CA -0.950 44.129 45.100 -0.036 0.000 0.872 139 G HN 0.256 nan 8.290 nan 0.000 0.566 140 W N 0.373 121.738 121.300 0.109 0.000 2.436 140 W HA 0.632 5.281 4.660 -0.019 0.000 0.347 140 W C 0.747 177.343 176.519 0.128 0.000 1.136 140 W CA -0.668 56.754 57.345 0.128 0.000 1.286 140 W CB 0.988 30.522 29.460 0.125 0.000 1.253 140 W HN 0.546 nan 8.180 nan 0.000 0.617 141 E N 2.353 122.808 120.200 0.424 0.000 2.280 141 E HA 0.271 4.608 4.350 -0.022 0.000 0.264 141 E C -1.907 174.836 176.600 0.238 0.000 1.064 141 E CA -1.542 55.028 56.400 0.284 0.000 0.900 141 E CB 0.041 29.889 29.700 0.246 0.000 1.123 141 E HN 0.058 nan 8.360 nan 0.000 0.418 142 P HA 0.024 nan 4.420 nan 0.000 0.271 142 P C -0.464 176.890 177.300 0.090 0.000 1.244 142 P CA -0.117 63.055 63.100 0.120 0.000 0.793 142 P CB 0.665 32.413 31.700 0.079 0.000 0.984 143 S N -1.799 113.944 115.700 0.073 0.000 2.615 143 S HA 0.542 4.999 4.470 -0.022 0.000 0.269 143 S C -1.106 173.522 174.600 0.046 0.000 1.161 143 S CA -0.683 57.538 58.200 0.035 0.000 0.817 143 S CB 1.107 64.308 63.200 0.003 0.000 1.131 143 S HN 0.342 nan 8.310 nan 0.000 0.467 144 T N 1.500 116.058 114.554 0.007 0.000 2.786 144 T HA 0.505 4.842 4.350 -0.022 0.000 0.283 144 T C -0.821 173.909 174.700 0.050 0.000 0.992 144 T CA -0.429 61.681 62.100 0.017 0.000 0.954 144 T CB 1.295 70.114 68.868 -0.081 0.000 0.934 144 T HN 0.684 nan 8.240 nan 0.000 0.440 145 E N 3.385 123.656 120.200 0.117 0.000 2.249 145 E HA 0.461 4.797 4.350 -0.022 0.000 0.280 145 E C -0.716 175.930 176.600 0.077 0.000 1.016 145 E CA -0.571 55.862 56.400 0.056 0.000 0.830 145 E CB 1.006 30.762 29.700 0.092 0.000 1.081 145 E HN 0.530 nan 8.360 nan 0.000 0.395 146 M N 5.096 124.717 119.600 0.035 0.000 2.238 146 M HA 0.391 4.858 4.480 -0.022 0.000 0.350 146 M C -1.843 174.277 176.300 -0.299 0.000 1.138 146 M CA -0.583 54.671 55.300 -0.078 0.000 1.040 146 M CB 0.593 33.289 32.600 0.160 0.000 1.639 146 M HN 0.472 nan 8.290 nan 0.000 0.451 147 L N 5.822 126.648 121.223 -0.661 0.000 2.409 147 L HA 0.718 5.045 4.340 -0.022 0.000 0.262 147 L C -1.456 175.128 176.870 -0.476 0.000 0.992 147 L CA -0.506 53.963 54.840 -0.619 0.000 0.817 147 L CB 2.322 43.946 42.059 -0.725 0.000 1.350 147 L HN 0.761 nan 8.230 nan 0.000 0.411 148 Y N 0.040 120.232 120.300 -0.180 0.000 2.573 148 Y HA 0.659 5.196 4.550 -0.021 0.000 0.328 148 Y C -3.099 172.808 175.900 0.012 0.000 1.170 148 Y CA -2.506 55.597 58.100 0.004 0.000 1.078 148 Y CB 1.191 39.789 38.460 0.230 0.000 1.341 148 Y HN 0.283 nan 8.280 nan 0.000 0.459 149 P HA 0.434 nan 4.420 nan 0.000 0.268 149 P C -0.985 176.482 177.300 0.278 0.000 1.204 149 P CA 0.312 63.538 63.100 0.210 0.000 0.768 149 P CB 1.080 32.887 31.700 0.178 0.000 0.842 150 A N 2.508 125.433 122.820 0.175 0.000 2.513 150 A HA 0.481 4.788 4.320 -0.022 0.000 0.296 150 A C -0.656 176.992 177.584 0.106 0.000 1.052 150 A CA -0.518 51.623 52.037 0.174 0.000 0.714 150 A CB 0.682 19.823 19.000 0.234 0.000 1.279 150 A HN 0.539 nan 8.150 nan 0.000 0.397 151 D N 1.525 121.982 120.400 0.095 0.000 2.708 151 D HA -0.200 4.427 4.640 -0.022 0.000 0.236 151 D C 1.286 177.634 176.300 0.081 0.000 1.146 151 D CA 2.956 57.000 54.000 0.074 0.000 0.662 151 D CB -1.268 39.569 40.800 0.063 0.000 1.059 151 D HN 2.207 nan 8.370 nan 0.000 0.428 152 G N -1.753 107.102 108.800 0.091 0.000 2.284 152 G HA2 -0.230 3.716 3.960 -0.022 0.000 0.261 152 G HA3 -0.230 3.716 3.960 -0.022 0.000 0.261 152 G C 0.715 175.724 174.900 0.182 0.000 0.997 152 G CA 0.831 45.997 45.100 0.111 0.000 0.621 152 G HN 0.993 nan 8.290 nan 0.000 0.534 153 G N -1.122 107.770 108.800 0.153 0.000 2.887 153 G HA2 0.724 4.671 3.960 -0.022 0.000 0.277 153 G HA3 0.724 4.671 3.960 -0.022 0.000 0.277 153 G C -0.977 173.913 174.900 -0.015 0.000 1.346 153 G CA -0.371 44.825 45.100 0.160 0.000 1.058 153 G HN 0.925 nan 8.290 nan 0.000 0.535 154 L N 0.405 121.452 121.223 -0.293 0.000 2.296 154 L HA 0.585 4.912 4.340 -0.022 0.000 0.286 154 L C -0.012 176.724 176.870 -0.223 0.000 1.023 154 L CA -0.792 53.787 54.840 -0.435 0.000 0.812 154 L CB 1.265 42.646 42.059 -1.129 0.000 1.223 154 L HN 0.348 nan 8.230 nan 0.000 0.421 155 R N 3.593 123.929 120.500 -0.273 0.000 2.407 155 R HA 0.731 5.058 4.340 -0.022 0.000 0.303 155 R C -0.371 175.637 176.300 -0.487 0.000 0.981 155 R CA -0.632 55.220 56.100 -0.413 0.000 0.905 155 R CB 1.754 31.734 30.300 -0.534 0.000 1.099 155 R HN 0.874 nan 8.270 nan 0.000 0.459 156 G N 2.079 110.610 108.800 -0.449 0.000 2.566 156 G HA2 0.560 4.507 3.960 -0.022 0.000 0.311 156 G HA3 0.560 4.507 3.960 -0.022 0.000 0.311 156 G C -1.527 173.039 174.900 -0.556 0.000 1.322 156 G CA -0.345 44.556 45.100 -0.332 0.000 0.969 156 G HN 0.398 nan 8.290 nan 0.000 0.490 157 Y N 0.658 120.829 120.300 -0.215 0.000 2.376 157 Y HA 0.623 5.160 4.550 -0.022 0.000 0.340 157 Y C 0.442 176.141 175.900 -0.335 0.000 0.965 157 Y CA -0.484 57.477 58.100 -0.231 0.000 1.078 157 Y CB 2.849 41.220 38.460 -0.149 0.000 1.193 157 Y HN 0.505 nan 8.280 nan 0.000 0.452 158 S N 2.601 118.021 115.700 -0.467 0.000 2.548 158 S HA 0.535 4.991 4.470 -0.022 0.000 0.286 158 S C -1.222 172.988 174.600 -0.651 0.000 1.098 158 S CA -1.082 56.649 58.200 -0.782 0.000 0.930 158 S CB 1.968 64.107 63.200 -1.767 0.000 1.070 158 S HN 0.558 nan 8.310 nan 0.000 0.480 159 Q N 1.682 121.250 119.800 -0.387 0.000 2.292 159 Q HA 0.604 4.931 4.340 -0.022 0.000 0.270 159 Q C -1.362 174.564 176.000 -0.123 0.000 1.024 159 Q CA -0.155 55.525 55.803 -0.205 0.000 0.768 159 Q CB 2.111 30.784 28.738 -0.110 0.000 1.250 159 Q HN 0.589 nan 8.270 nan 0.000 0.447 160 M N 1.194 120.781 119.600 -0.021 0.000 2.572 160 M HA 0.776 5.243 4.480 -0.022 0.000 0.299 160 M C -1.272 175.230 176.300 0.337 0.000 1.205 160 M CA -0.877 54.506 55.300 0.139 0.000 0.876 160 M CB 2.474 35.093 32.600 0.032 0.000 1.728 160 M HN 0.638 nan 8.290 nan 0.000 0.458 161 A N 2.348 125.419 122.820 0.418 0.000 2.319 161 A HA 0.767 5.074 4.320 -0.022 0.000 0.310 161 A C -1.596 176.233 177.584 0.408 0.000 1.152 161 A CA -0.570 51.682 52.037 0.357 0.000 0.783 161 A CB 0.963 20.040 19.000 0.129 0.000 1.184 161 A HN 0.724 nan 8.150 nan 0.000 0.474 162 L N 3.033 124.295 121.223 0.064 0.000 2.275 162 L HA 0.356 4.683 4.340 -0.022 0.000 0.288 162 L C -0.161 176.609 176.870 -0.166 0.000 1.046 162 L CA -0.285 54.284 54.840 -0.451 0.000 0.805 162 L CB 0.845 42.275 42.059 -1.049 0.000 1.193 162 L HN 0.702 nan 8.230 nan 0.000 0.426 163 N N 3.456 122.038 118.700 -0.197 0.000 2.518 163 N HA 0.324 5.051 4.740 -0.022 0.000 0.266 163 N C -0.685 174.673 175.510 -0.253 0.000 1.196 163 N CA 0.098 52.972 53.050 -0.294 0.000 0.947 163 N CB 1.591 39.936 38.487 -0.236 0.000 1.098 163 N HN 0.513 nan 8.380 nan 0.000 0.450 164 V N -0.954 118.808 119.914 -0.253 0.000 3.001 164 V HA 0.426 4.533 4.120 -0.022 0.000 0.314 164 V C -0.314 175.693 176.094 -0.145 0.000 1.099 164 V CA -1.193 61.009 62.300 -0.165 0.000 0.989 164 V CB 1.833 33.589 31.823 -0.112 0.000 1.040 164 V HN 0.356 nan 8.190 nan 0.000 0.434 165 D N 1.821 122.159 120.400 -0.104 0.000 2.533 165 D HA 0.454 5.081 4.640 -0.022 0.000 0.236 165 D C 1.183 177.436 176.300 -0.077 0.000 1.137 165 D CA 2.190 56.140 54.000 -0.083 0.000 0.867 165 D CB 0.887 41.650 40.800 -0.063 0.000 1.170 165 D HN 1.424 nan 8.370 nan 0.000 0.474 166 G N 1.259 110.015 108.800 -0.073 0.000 2.376 166 G HA2 -0.097 3.850 3.960 -0.022 0.000 0.208 166 G HA3 -0.097 3.850 3.960 -0.022 0.000 0.208 166 G C 0.921 175.778 174.900 -0.072 0.000 1.032 166 G CA 0.184 45.248 45.100 -0.061 0.000 0.641 166 G HN 1.376 nan 8.290 nan 0.000 0.503 167 G N -0.575 108.156 108.800 -0.114 0.000 2.273 167 G HA2 0.416 4.363 3.960 -0.022 0.000 0.162 167 G HA3 0.416 4.363 3.960 -0.022 0.000 0.162 167 G C 1.078 175.857 174.900 -0.202 0.000 1.006 167 G CA 0.954 45.969 45.100 -0.141 0.000 0.704 167 G HN 1.923 nan 8.290 nan 0.000 0.487 168 G N -0.891 107.795 108.800 -0.190 0.000 2.532 168 G HA2 0.643 4.590 3.960 -0.022 0.000 0.291 168 G HA3 0.643 4.590 3.960 -0.022 0.000 0.291 168 G C -0.857 173.838 174.900 -0.342 0.000 1.349 168 G CA -0.929 44.082 45.100 -0.150 0.000 1.038 168 G HN 0.273 nan 8.290 nan 0.000 0.518 169 Y N -1.864 118.434 120.300 -0.003 0.000 2.545 169 Y HA 0.537 5.076 4.550 -0.019 0.000 0.348 169 Y C -0.531 175.373 175.900 0.007 0.000 1.002 169 Y CA -0.786 57.311 58.100 -0.005 0.000 1.039 169 Y CB 2.600 41.068 38.460 0.014 0.000 1.271 169 Y HN 0.418 nan 8.280 nan 0.000 0.467 170 L N 2.150 123.472 121.223 0.165 0.000 2.319 170 L HA 0.558 4.885 4.340 -0.022 0.000 0.281 170 L C -0.200 176.774 176.870 0.173 0.000 1.005 170 L CA -0.168 54.760 54.840 0.146 0.000 0.828 170 L CB 1.423 43.558 42.059 0.126 0.000 1.227 170 L HN 0.587 nan 8.230 nan 0.000 0.415 171 S N 4.091 119.881 115.700 0.150 0.000 2.601 171 S HA 0.738 5.195 4.470 -0.022 0.000 0.271 171 S C -0.364 174.265 174.600 0.048 0.000 1.305 171 S CA -0.023 58.246 58.200 0.113 0.000 1.022 171 S CB 0.318 63.560 63.200 0.070 0.000 0.940 171 S HN 1.020 nan 8.310 nan 0.000 0.525 172 C N 2.599 121.908 119.300 0.014 0.000 3.241 172 C HA 0.860 5.307 4.460 -0.022 0.000 0.348 172 C C -0.662 174.308 174.990 -0.034 0.000 1.180 172 C CA -0.480 58.461 59.018 -0.129 0.000 1.273 172 C CB 0.693 28.088 27.740 -0.576 0.000 1.620 172 C HN 0.970 nan 8.230 nan 0.000 0.510 173 S N 1.511 117.203 115.700 -0.013 0.000 2.599 173 S HA 0.989 5.446 4.470 -0.022 0.000 0.287 173 S C -0.971 173.697 174.600 0.113 0.000 1.105 173 S CA -0.579 57.593 58.200 -0.047 0.000 0.899 173 S CB 1.720 64.895 63.200 -0.042 0.000 1.100 173 S HN 2.108 nan 8.310 nan 0.000 0.482 174 F N -1.488 118.446 119.950 -0.027 0.000 2.654 174 F HA 0.764 5.278 4.527 -0.022 0.000 0.308 174 F C -1.098 174.682 175.800 -0.033 0.000 1.108 174 F CA -1.049 56.935 58.000 -0.027 0.000 0.957 174 F CB 1.166 40.135 39.000 -0.052 0.000 1.309 174 F HN 0.746 nan 8.300 nan 0.000 0.446 175 E N 0.834 121.107 120.200 0.121 0.000 2.199 175 E HA 0.707 5.044 4.350 -0.022 0.000 0.269 175 E C -1.370 175.141 176.600 -0.147 0.000 0.899 175 E CA -1.008 55.296 56.400 -0.161 0.000 0.772 175 E CB 2.327 31.923 29.700 -0.172 0.000 1.155 175 E HN 0.631 nan 8.360 nan 0.000 0.408 176 T N 1.396 115.754 114.554 -0.327 0.000 2.908 176 T HA 0.451 4.788 4.350 -0.022 0.000 0.290 176 T C -0.640 173.753 174.700 -0.511 0.000 1.034 176 T CA -0.624 61.245 62.100 -0.386 0.000 1.010 176 T CB 1.881 70.417 68.868 -0.553 0.000 1.068 176 T HN 0.403 nan 8.240 nan 0.000 0.481 177 T N 2.477 116.752 114.554 -0.466 0.000 2.840 177 T HA 0.542 4.879 4.350 -0.022 0.000 0.287 177 T C -1.435 173.087 174.700 -0.297 0.000 0.991 177 T CA -0.436 61.472 62.100 -0.321 0.000 0.964 177 T CB 0.227 69.007 68.868 -0.147 0.000 0.954 177 T HN 0.410 nan 8.240 nan 0.000 0.438 178 Y N 2.237 122.509 120.300 -0.047 0.000 2.377 178 Y HA 0.693 5.229 4.550 -0.023 0.000 0.339 178 Y C 0.735 176.694 175.900 0.099 0.000 1.011 178 Y CA -1.104 57.033 58.100 0.061 0.000 1.093 178 Y CB 1.448 39.827 38.460 -0.135 0.000 1.201 178 Y HN 0.303 nan 8.280 nan 0.000 0.455 179 R N 1.275 122.063 120.500 0.479 0.000 2.515 179 R HA 0.397 4.723 4.340 -0.022 0.000 0.291 179 R C -0.791 175.765 176.300 0.427 0.000 1.046 179 R CA -0.666 55.714 56.100 0.468 0.000 0.914 179 R CB 2.192 32.654 30.300 0.271 0.000 1.191 179 R HN 0.705 nan 8.270 nan 0.000 0.435 180 S N 1.100 116.969 115.700 0.282 0.000 2.593 180 S HA 0.124 4.581 4.470 -0.022 0.000 0.269 180 S C 0.606 175.262 174.600 0.094 0.000 1.334 180 S CA -0.192 57.995 58.200 -0.023 0.000 1.015 180 S CB 0.674 63.566 63.200 -0.512 0.000 0.912 180 S HN 0.564 nan 8.310 nan 0.000 0.541 181 K N 1.268 121.694 120.400 0.043 0.000 2.387 181 K HA 0.185 4.492 4.320 -0.022 0.000 0.198 181 K C 0.301 176.933 176.600 0.053 0.000 1.022 181 K CA -0.014 56.306 56.287 0.054 0.000 1.128 181 K CB 0.292 32.810 32.500 0.030 0.000 0.853 181 K HN 0.389 nan 8.250 nan 0.000 0.523 182 K N 1.660 122.105 120.400 0.076 0.000 2.139 182 K HA 0.124 4.431 4.320 -0.022 0.000 0.243 182 K C 0.018 176.710 176.600 0.153 0.000 0.983 182 K CA -0.469 55.886 56.287 0.114 0.000 0.890 182 K CB 1.062 33.642 32.500 0.134 0.000 1.090 182 K HN -0.009 nan 8.250 nan 0.000 0.445 183 T N -1.157 113.444 114.554 0.079 0.000 2.785 183 T HA -0.037 4.300 4.350 -0.022 0.000 0.341 183 T C 1.297 175.940 174.700 -0.095 0.000 1.093 183 T CA -0.512 61.592 62.100 0.006 0.000 1.103 183 T CB 0.487 69.343 68.868 -0.020 0.000 1.011 183 T HN 0.272 nan 8.240 nan 0.000 0.549 184 V N 1.959 121.788 119.914 -0.143 0.000 2.649 184 V HA -0.005 4.102 4.120 -0.022 0.000 0.248 184 V C 2.199 178.061 176.094 -0.387 0.000 1.054 184 V CA 1.709 63.841 62.300 -0.281 0.000 1.073 184 V CB -0.938 30.810 31.823 -0.126 0.000 0.699 184 V HN 1.035 nan 8.190 nan 0.000 0.463 185 E N 0.082 120.142 120.200 -0.234 0.000 2.403 185 E HA 0.045 4.382 4.350 -0.022 0.000 0.188 185 E C 1.456 177.945 176.600 -0.185 0.000 1.056 185 E CA 0.117 56.402 56.400 -0.191 0.000 0.892 185 E CB -0.336 29.302 29.700 -0.105 0.000 1.049 185 E HN 0.554 nan 8.360 nan 0.000 0.465 186 N N 0.790 119.339 118.700 -0.252 0.000 2.349 186 N HA 0.001 4.728 4.740 -0.022 0.000 0.202 186 N C 0.323 175.770 175.510 -0.105 0.000 1.041 186 N CA 0.229 53.205 53.050 -0.124 0.000 0.970 186 N CB 0.097 38.580 38.487 -0.007 0.000 1.173 186 N HN 0.224 nan 8.380 nan 0.000 0.493 187 F N 1.275 121.183 119.950 -0.069 0.000 2.390 187 F HA 0.389 4.903 4.527 -0.021 0.000 0.307 187 F C 0.540 176.306 175.800 -0.057 0.000 1.227 187 F CA -0.898 57.053 58.000 -0.082 0.000 1.179 187 F CB 0.260 39.169 39.000 -0.152 0.000 1.280 187 F HN -0.168 nan 8.300 nan 0.000 0.548 188 K N 2.329 122.838 120.400 0.182 0.000 2.264 188 K HA 0.354 4.660 4.320 -0.022 0.000 0.277 188 K C -0.725 175.998 176.600 0.204 0.000 1.067 188 K CA -0.733 55.614 56.287 0.098 0.000 0.900 188 K CB 0.810 33.350 32.500 0.066 0.000 1.124 188 K HN 0.820 nan 8.250 nan 0.000 0.469 189 M N 7.472 127.173 119.600 0.167 0.000 2.238 189 M HA 0.170 4.637 4.480 -0.022 0.000 0.350 189 M C -2.117 174.289 176.300 0.176 0.000 1.321 189 M CA -1.191 54.265 55.300 0.259 0.000 1.097 189 M CB 0.587 33.306 32.600 0.199 0.000 1.713 189 M HN 0.467 nan 8.290 nan 0.000 0.455 190 P HA 0.344 nan 4.420 nan 0.000 0.274 190 P C -0.402 177.005 177.300 0.177 0.000 1.256 190 P CA -0.420 62.743 63.100 0.105 0.000 0.795 190 P CB 0.556 32.255 31.700 -0.002 0.000 1.038 191 G N -0.470 108.460 108.800 0.217 0.000 2.583 191 G HA2 0.382 4.329 3.960 -0.022 0.000 0.280 191 G HA3 0.382 4.329 3.960 -0.022 0.000 0.280 191 G C -1.091 174.058 174.900 0.415 0.000 1.376 191 G CA -0.818 44.453 45.100 0.286 0.000 1.043 191 G HN 0.466 nan 8.290 nan 0.000 0.538 192 F N 2.389 122.477 119.950 0.229 0.000 2.578 192 F HA 0.372 4.886 4.527 -0.022 0.000 0.376 192 F C 0.757 176.666 175.800 0.181 0.000 1.085 192 F CA 0.208 58.297 58.000 0.148 0.000 1.260 192 F CB 0.245 39.277 39.000 0.053 0.000 1.095 192 F HN 0.690 nan 8.300 nan 0.000 0.573 193 H N 3.600 122.139 119.070 -0.886 0.000 2.883 193 H HA 0.442 4.985 4.556 -0.022 0.000 0.277 193 H C -1.931 172.730 175.328 -1.111 0.000 1.451 193 H CA -1.233 54.334 56.048 -0.801 0.000 1.157 193 H CB 0.661 30.149 29.762 -0.457 0.000 1.851 193 H HN 0.529 nan 8.280 nan 0.000 0.566 194 F N -0.612 119.154 119.950 -0.307 0.000 2.611 194 F HA 0.617 5.131 4.527 -0.022 0.000 0.324 194 F C -0.379 175.307 175.800 -0.190 0.000 1.061 194 F CA -1.096 56.732 58.000 -0.287 0.000 0.954 194 F CB 2.559 41.466 39.000 -0.155 0.000 1.301 194 F HN 0.271 nan 8.300 nan 0.000 0.482 195 V N 1.153 121.081 119.914 0.022 0.000 2.524 195 V HA 0.270 4.377 4.120 -0.022 0.000 0.297 195 V C -1.257 174.725 176.094 -0.186 0.000 1.035 195 V CA -0.864 61.352 62.300 -0.141 0.000 0.867 195 V CB 1.573 33.267 31.823 -0.215 0.000 1.004 195 V HN 0.572 nan 8.190 nan 0.000 0.426 196 D N 3.439 123.702 120.400 -0.228 0.000 2.308 196 D HA 0.400 5.027 4.640 -0.022 0.000 0.251 196 D C -0.227 175.883 176.300 -0.316 0.000 1.127 196 D CA 0.206 54.094 54.000 -0.186 0.000 0.876 196 D CB 0.604 41.307 40.800 -0.163 0.000 1.176 196 D HN 0.508 nan 8.370 nan 0.000 0.446 197 H N 1.733 120.763 119.070 -0.067 0.000 2.690 197 H HA 0.474 5.017 4.556 -0.022 0.000 0.368 197 H C -0.272 175.048 175.328 -0.014 0.000 1.150 197 H CA -0.640 55.381 56.048 -0.044 0.000 1.174 197 H CB 2.377 32.113 29.762 -0.043 0.000 1.684 197 H HN 0.219 nan 8.280 nan 0.000 0.538 198 R N 3.159 123.748 120.500 0.148 0.000 2.797 198 R HA 0.223 4.549 4.340 -0.022 0.000 0.274 198 R C -1.633 174.773 176.300 0.175 0.000 1.652 198 R CA -0.451 55.735 56.100 0.144 0.000 1.175 198 R CB 0.744 31.114 30.300 0.117 0.000 1.283 198 R HN 0.520 nan 8.270 nan 0.000 0.513 199 L N 4.037 125.359 121.223 0.165 0.000 2.257 199 L HA 0.453 4.780 4.340 -0.022 0.000 0.290 199 L C -0.756 176.238 176.870 0.207 0.000 1.044 199 L CA -0.154 54.782 54.840 0.160 0.000 0.810 199 L CB 1.022 43.143 42.059 0.102 0.000 1.193 199 L HN 0.613 nan 8.230 nan 0.000 0.425 200 E N 3.697 124.022 120.200 0.208 0.000 2.288 200 E HA 0.356 4.693 4.350 -0.022 0.000 0.268 200 E C -1.210 175.481 176.600 0.151 0.000 0.885 200 E CA -1.034 55.477 56.400 0.185 0.000 0.767 200 E CB 2.379 32.175 29.700 0.160 0.000 1.220 200 E HN 0.400 nan 8.360 nan 0.000 0.427 201 R N 3.078 123.648 120.500 0.116 0.000 2.234 201 R HA 0.194 4.520 4.340 -0.022 0.000 0.324 201 R C 0.107 176.418 176.300 0.018 0.000 1.054 201 R CA 0.047 56.180 56.100 0.056 0.000 0.912 201 R CB 0.251 30.576 30.300 0.041 0.000 1.030 201 R HN 0.636 nan 8.270 nan 0.000 0.455 202 L N 1.464 122.682 121.223 -0.009 0.000 2.130 202 L HA 0.245 4.572 4.340 -0.022 0.000 0.200 202 L C 0.489 177.337 176.870 -0.036 0.000 1.075 202 L CA 0.717 55.545 54.840 -0.020 0.000 0.768 202 L CB -0.126 41.921 42.059 -0.021 0.000 0.933 202 L HN 0.605 nan 8.230 nan 0.000 0.451 203 E N -0.213 119.944 120.200 -0.070 0.000 2.416 203 E HA 0.434 4.770 4.350 -0.022 0.000 0.273 203 E C -1.298 175.228 176.600 -0.124 0.000 0.935 203 E CA -0.408 55.958 56.400 -0.056 0.000 0.784 203 E CB 2.678 32.386 29.700 0.014 0.000 1.301 203 E HN 0.226 nan 8.360 nan 0.000 0.454 204 E N -0.845 119.319 120.200 -0.060 0.000 2.400 204 E HA 0.579 4.916 4.350 -0.022 0.000 0.285 204 E C -1.362 175.244 176.600 0.011 0.000 1.005 204 E CA -0.718 55.629 56.400 -0.088 0.000 0.816 204 E CB 1.296 30.907 29.700 -0.148 0.000 1.220 204 E HN 0.423 nan 8.360 nan 0.000 0.426 205 S N 1.853 117.588 115.700 0.059 0.000 2.656 205 S HA 0.469 4.926 4.470 -0.022 0.000 0.273 205 S C -0.581 174.039 174.600 0.034 0.000 1.168 205 S CA -0.435 57.795 58.200 0.051 0.000 0.817 205 S CB 1.469 64.712 63.200 0.070 0.000 1.146 205 S HN 0.693 nan 8.310 nan 0.000 0.475 206 D N 1.510 121.913 120.400 0.006 0.000 2.737 206 D HA -0.133 4.493 4.640 -0.022 0.000 0.238 206 D C -0.555 175.737 176.300 -0.013 0.000 1.157 206 D CA 1.273 55.272 54.000 -0.003 0.000 0.694 206 D CB -1.151 39.654 40.800 0.010 0.000 1.021 206 D HN 0.828 nan 8.370 nan 0.000 0.420 207 K N 0.043 120.426 120.400 -0.029 0.000 3.077 207 K HA -0.282 4.025 4.320 -0.022 0.000 0.264 207 K C 0.549 177.109 176.600 -0.066 0.000 1.008 207 K CA 1.140 57.398 56.287 -0.048 0.000 0.740 207 K CB -1.033 31.439 32.500 -0.047 0.000 1.273 207 K HN 0.673 nan 8.250 nan 0.000 0.477 208 E N -1.519 118.637 120.200 -0.072 0.000 3.286 208 E HA -0.272 4.064 4.350 -0.022 0.000 0.292 208 E C 0.768 177.300 176.600 -0.114 0.000 0.928 208 E CA 1.177 57.502 56.400 -0.125 0.000 0.982 208 E CB -0.614 29.008 29.700 -0.130 0.000 1.500 208 E HN 0.499 nan 8.360 nan 0.000 0.441 209 M N -0.529 119.052 119.600 -0.032 0.000 2.557 209 M HA 0.011 4.477 4.480 -0.022 0.000 0.259 209 M C 0.438 176.780 176.300 0.070 0.000 1.086 209 M CA 0.807 56.123 55.300 0.025 0.000 1.096 209 M CB 0.257 32.885 32.600 0.046 0.000 1.424 209 M HN 0.208 nan 8.290 nan 0.000 0.488 210 F N 0.351 120.215 119.950 -0.143 0.000 2.539 210 F HA 0.547 5.055 4.527 -0.032 0.000 0.318 210 F C -1.436 174.205 175.800 -0.265 0.000 1.135 210 F CA -1.067 56.836 58.000 -0.162 0.000 0.915 210 F CB 1.087 40.023 39.000 -0.107 0.000 1.176 210 F HN -0.426 nan 8.300 nan 0.000 0.440 211 V N 6.293 125.577 119.914 -1.050 0.000 2.709 211 V HA 0.573 4.680 4.120 -0.022 0.000 0.308 211 V C -1.091 174.457 176.094 -0.910 0.000 1.062 211 V CA -0.887 60.832 62.300 -0.969 0.000 0.901 211 V CB 2.009 33.072 31.823 -1.266 0.000 1.003 211 V HN 0.595 nan 8.190 nan 0.000 0.425 212 V N 5.454 125.007 119.914 -0.602 0.000 2.378 212 V HA 0.572 4.679 4.120 -0.022 0.000 0.288 212 V C -0.206 175.774 176.094 -0.190 0.000 1.016 212 V CA -0.462 61.617 62.300 -0.368 0.000 0.840 212 V CB 1.351 33.035 31.823 -0.232 0.000 0.994 212 V HN 1.026 nan 8.190 nan 0.000 0.431 213 Q N 3.215 122.943 119.800 -0.119 0.000 2.458 213 Q HA 0.782 5.109 4.340 -0.022 0.000 0.282 213 Q C -1.374 174.672 176.000 0.076 0.000 1.106 213 Q CA -1.002 54.803 55.803 0.003 0.000 0.814 213 Q CB 2.878 31.645 28.738 0.049 0.000 1.425 213 Q HN 0.809 nan 8.270 nan 0.000 0.437 214 H N -0.603 118.472 119.070 0.010 0.000 2.851 214 H HA 0.511 5.053 4.556 -0.023 0.000 0.372 214 H C -1.721 173.637 175.328 0.051 0.000 1.158 214 H CA -0.469 55.585 56.048 0.010 0.000 1.159 214 H CB 2.384 32.150 29.762 0.006 0.000 1.757 214 H HN 0.714 nan 8.280 nan 0.000 0.546 215 E N 2.258 122.150 120.200 -0.513 0.000 2.340 215 E HA 0.182 4.519 4.350 -0.022 0.000 0.273 215 E C -1.687 174.759 176.600 -0.256 0.000 0.891 215 E CA -0.806 55.470 56.400 -0.206 0.000 0.757 215 E CB 2.013 31.676 29.700 -0.061 0.000 1.231 215 E HN 0.772 nan 8.360 nan 0.000 0.439 216 H N 0.963 119.982 119.070 -0.085 0.000 2.744 216 H HA 0.666 5.208 4.556 -0.023 0.000 0.339 216 H C -1.735 173.565 175.328 -0.047 0.000 1.004 216 H CA -0.595 55.433 56.048 -0.033 0.000 1.257 216 H CB 1.447 31.255 29.762 0.078 0.000 1.552 216 H HN 0.494 nan 8.280 nan 0.000 0.522 217 A N 4.640 127.552 122.820 0.153 0.000 2.393 217 A HA 0.614 4.921 4.320 -0.022 0.000 0.306 217 A C -1.473 176.019 177.584 -0.153 0.000 1.050 217 A CA -0.567 51.366 52.037 -0.174 0.000 0.724 217 A CB 1.724 20.535 19.000 -0.315 0.000 1.248 217 A HN 0.414 nan 8.150 nan 0.000 0.424 218 V N 1.593 121.343 119.914 -0.273 0.000 2.569 218 V HA 0.649 4.756 4.120 -0.022 0.000 0.301 218 V C 0.459 176.398 176.094 -0.258 0.000 1.044 218 V CA -0.426 61.739 62.300 -0.225 0.000 0.874 218 V CB 1.515 33.239 31.823 -0.165 0.000 1.002 218 V HN 1.359 nan 8.190 nan 0.000 0.424 219 A N 5.217 127.835 122.820 -0.337 0.000 2.401 219 A HA 0.863 5.170 4.320 -0.022 0.000 0.259 219 A C -0.118 177.337 177.584 -0.214 0.000 1.103 219 A CA -0.105 51.763 52.037 -0.281 0.000 0.789 219 A CB 0.471 19.185 19.000 -0.477 0.000 1.035 219 A HN 0.998 nan 8.150 nan 0.000 0.491 220 K N 0.810 121.114 120.400 -0.160 0.000 2.658 220 K HA 0.623 4.930 4.320 -0.022 0.000 0.293 220 K C -1.230 175.306 176.600 -0.105 0.000 1.026 220 K CA -0.588 55.597 56.287 -0.171 0.000 0.871 220 K CB 0.353 32.830 32.500 -0.039 0.000 1.524 220 K HN 0.325 nan 8.250 nan 0.000 0.400 221 F N -0.217 119.845 119.950 0.187 0.000 2.411 221 F HA 0.444 4.958 4.527 -0.021 0.000 0.324 221 F C 0.769 176.739 175.800 0.284 0.000 1.086 221 F CA -0.906 57.253 58.000 0.266 0.000 1.028 221 F CB 1.271 40.380 39.000 0.182 0.000 1.284 221 F HN 0.567 nan 8.300 nan 0.000 0.501 222 C N 2.895 122.553 119.300 0.597 0.000 2.634 222 C HA -0.019 4.427 4.460 -0.022 0.000 0.418 222 C C 1.531 176.642 174.990 0.202 0.000 1.373 222 C CA -0.567 58.643 59.018 0.321 0.000 1.756 222 C CB -0.720 27.231 27.740 0.352 0.000 2.589 222 C HN 0.813 nan 8.230 nan 0.000 0.602 223 D N 3.233 123.695 120.400 0.102 0.000 2.117 223 D HA -0.068 4.558 4.640 -0.022 0.000 0.197 223 D C 0.861 177.200 176.300 0.066 0.000 0.987 223 D CA 1.112 55.157 54.000 0.076 0.000 0.829 223 D CB -0.259 40.560 40.800 0.032 0.000 0.961 223 D HN 0.662 nan 8.370 nan 0.000 0.460 224 L N 2.897 124.152 121.223 0.055 0.000 2.490 224 L HA 0.112 4.439 4.340 -0.022 0.000 0.274 224 L C -1.735 175.164 176.870 0.049 0.000 1.201 224 L CA -1.318 53.547 54.840 0.043 0.000 0.869 224 L CB -0.494 41.584 42.059 0.033 0.000 1.123 224 L HN -0.066 nan 8.230 nan 0.000 0.484 225 P HA 0.069 nan 4.420 nan 0.000 0.271 225 P C -0.664 176.649 177.300 0.021 0.000 1.218 225 P CA -0.348 62.767 63.100 0.025 0.000 0.780 225 P CB 1.394 33.104 31.700 0.017 0.000 0.901 226 S N 1.559 117.267 115.700 0.013 0.000 2.509 226 S HA 0.265 4.721 4.470 -0.022 0.000 0.297 226 S C 0.885 175.484 174.600 -0.002 0.000 1.118 226 S CA -0.734 57.470 58.200 0.006 0.000 1.074 226 S CB 0.831 64.031 63.200 0.001 0.000 1.038 226 S HN 0.231 nan 8.310 nan 0.000 0.498 227 K N 3.308 123.705 120.400 -0.004 0.000 2.361 227 K HA 0.207 4.514 4.320 -0.022 0.000 0.196 227 K C 1.122 177.715 176.600 -0.011 0.000 1.039 227 K CA 0.595 56.878 56.287 -0.007 0.000 1.001 227 K CB -0.193 32.303 32.500 -0.006 0.000 0.795 227 K HN 0.648 nan 8.250 nan 0.000 0.495 228 L N -0.089 121.125 121.223 -0.015 0.000 2.607 228 L HA 0.204 4.531 4.340 -0.022 0.000 0.228 228 L C 0.808 177.664 176.870 -0.023 0.000 1.123 228 L CA 0.143 54.971 54.840 -0.020 0.000 0.890 228 L CB -0.125 41.919 42.059 -0.025 0.000 1.103 228 L HN 0.220 nan 8.230 nan 0.000 0.468 229 G N 1.265 110.052 108.800 -0.022 0.000 2.198 229 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.257 229 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.257 229 G C 0.188 175.065 174.900 -0.040 0.000 1.042 229 G CA -0.131 44.953 45.100 -0.027 0.000 0.791 229 G HN 0.357 nan 8.290 nan 0.000 0.502 230 R N -0.972 119.505 120.500 -0.039 0.000 2.536 230 R HA 0.670 4.997 4.340 -0.022 0.000 0.279 230 R C 1.069 177.328 176.300 -0.068 0.000 1.001 230 R CA -0.790 55.278 56.100 -0.053 0.000 1.027 230 R CB 1.103 31.377 30.300 -0.044 0.000 1.096 230 R HN 0.232 nan 8.270 nan 0.000 0.502 231 L N 0.000 121.150 121.223 -0.122 0.000 2.949 231 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 231 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 231 L CB 0.000 41.721 42.059 -0.564 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502