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 2jau_1_A DATA FIRST_RESID 34 DATA SEQUENCE RALRVLVNMD GVLADFEGGF LRKFRARFPD QPFIALEDRR GFWVSEQYGR DATA SEQUENCE LRPGLSEKAI SIWESKNFFF ELEPLPGAVE AVKEMASLQN TDVFICTSPI DATA SEQUENCE KMFKYCPYEK YAWVEKYFGP DFLEQIVLTR DKTVVSADLL IDDRPDITGA DATA SEQUENCE EPTPSWEHVL FTACHNQHLQ LQPPRRRLHS WADDWKAILD SKRP 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.328 176.300 0.047 0.000 0.893 34 R CA 0.000 56.124 56.100 0.039 0.000 0.921 34 R CB 0.000 30.319 30.300 0.032 0.000 0.687 35 A N 2.785 125.638 122.820 0.054 0.000 2.440 35 A HA 0.383 4.703 4.320 0.001 0.000 0.251 35 A C 0.077 177.707 177.584 0.077 0.000 1.089 35 A CA -0.262 51.813 52.037 0.064 0.000 0.779 35 A CB 0.124 19.163 19.000 0.065 0.000 1.022 35 A HN 0.224 nan 8.150 nan 0.000 0.492 36 L N 2.141 123.414 121.223 0.084 0.000 2.453 36 L HA 0.270 4.610 4.340 0.001 0.000 0.272 36 L C 0.774 177.715 176.870 0.119 0.000 1.182 36 L CA 0.652 55.552 54.840 0.099 0.000 0.858 36 L CB 0.298 42.420 42.059 0.105 0.000 1.120 36 L HN 0.746 nan 8.230 nan 0.000 0.474 37 R N 3.903 124.482 120.500 0.132 0.000 2.387 37 R HA 0.674 5.014 4.340 0.001 0.000 0.314 37 R C -1.786 174.615 176.300 0.167 0.000 0.958 37 R CA -0.656 55.547 56.100 0.170 0.000 0.846 37 R CB 1.253 31.652 30.300 0.165 0.000 1.147 37 R HN 0.545 nan 8.270 nan 0.000 0.447 38 V N 6.500 126.521 119.914 0.179 0.000 2.487 38 V HA 0.361 4.481 4.120 0.001 0.000 0.298 38 V C -0.218 175.959 176.094 0.138 0.000 1.028 38 V CA -0.830 61.555 62.300 0.142 0.000 0.860 38 V CB 1.755 33.658 31.823 0.133 0.000 0.991 38 V HN 0.667 nan 8.190 nan 0.000 0.427 39 L N 5.225 126.489 121.223 0.067 0.000 2.275 39 L HA 0.602 4.942 4.340 0.001 0.000 0.288 39 L C -0.559 176.296 176.870 -0.025 0.000 1.046 39 L CA -0.628 54.220 54.840 0.013 0.000 0.805 39 L CB 1.581 43.569 42.059 -0.119 0.000 1.193 39 L HN 0.357 nan 8.230 nan 0.000 0.426 40 V N 3.427 123.338 119.914 -0.005 0.000 2.384 40 V HA 0.211 4.332 4.120 0.001 0.000 0.287 40 V C 0.336 176.395 176.094 -0.059 0.000 1.020 40 V CA -0.731 61.564 62.300 -0.009 0.000 0.850 40 V CB 1.515 33.350 31.823 0.020 0.000 0.987 40 V HN 0.785 nan 8.190 nan 0.000 0.436 41 N N 3.531 122.173 118.700 -0.096 0.000 2.415 41 N HA 0.172 4.912 4.740 0.001 0.000 0.248 41 N C 0.718 176.164 175.510 -0.108 0.000 1.271 41 N CA -0.220 52.759 53.050 -0.119 0.000 0.913 41 N CB 1.204 39.606 38.487 -0.142 0.000 1.129 41 N HN 0.740 nan 8.380 nan 0.000 0.444 42 M N 1.210 120.740 119.600 -0.115 0.000 2.329 42 M HA 0.058 4.539 4.480 0.001 0.000 0.244 42 M C -0.298 175.912 176.300 -0.150 0.000 1.156 42 M CA 0.623 55.838 55.300 -0.142 0.000 1.192 42 M CB 0.022 32.525 32.600 -0.161 0.000 1.241 42 M HN 0.461 nan 8.290 nan 0.000 0.465 43 D N 0.842 121.177 120.400 -0.108 0.000 2.417 43 D HA 0.210 4.851 4.640 0.001 0.000 0.250 43 D C 0.743 177.014 176.300 -0.048 0.000 1.166 43 D CA 1.388 55.356 54.000 -0.053 0.000 0.881 43 D CB 0.720 41.479 40.800 -0.068 0.000 1.164 43 D HN 0.803 nan 8.370 nan 0.000 0.467 44 G N 1.318 110.131 108.800 0.021 0.000 2.184 44 G HA2 -0.288 3.672 3.960 0.001 0.000 0.264 44 G HA3 -0.288 3.672 3.960 0.001 0.000 0.264 44 G C 0.807 175.705 174.900 -0.003 0.000 0.975 44 G CA 0.394 45.541 45.100 0.079 0.000 0.642 44 G HN 0.472 nan 8.290 nan 0.000 0.536 45 V N -0.755 119.059 119.914 -0.166 0.000 3.102 45 V HA 0.330 4.451 4.120 0.001 0.000 0.225 45 V C 2.326 178.333 176.094 -0.144 0.000 1.301 45 V CA 1.225 63.202 62.300 -0.538 0.000 1.308 45 V CB -0.028 31.478 31.823 -0.527 0.000 1.129 45 V HN 0.221 nan 8.190 nan 0.000 0.502 46 L N 0.163 121.354 121.223 -0.054 0.000 2.286 46 L HA 0.517 4.858 4.340 0.001 0.000 0.203 46 L C 1.093 177.993 176.870 0.049 0.000 1.068 46 L CA 0.890 55.760 54.840 0.050 0.000 0.811 46 L CB -0.043 42.075 42.059 0.100 0.000 0.989 46 L HN 0.285 nan 8.230 nan 0.000 0.467 47 A N -0.116 122.611 122.820 -0.155 0.000 2.304 47 A HA 0.294 4.614 4.320 0.001 0.000 0.323 47 A C -0.899 176.667 177.584 -0.031 0.000 1.195 47 A CA -0.395 51.505 52.037 -0.229 0.000 0.826 47 A CB 0.772 19.334 19.000 -0.731 0.000 1.184 47 A HN 0.094 nan 8.150 nan 0.000 0.496 48 D N 2.510 122.926 120.400 0.026 0.000 2.608 48 D HA 0.084 4.725 4.640 0.001 0.000 0.224 48 D C 0.626 176.970 176.300 0.074 0.000 1.123 48 D CA -0.255 53.791 54.000 0.077 0.000 1.030 48 D CB -0.640 40.203 40.800 0.072 0.000 1.093 48 D HN 0.430 nan 8.370 nan 0.000 0.497 49 F N 2.292 122.228 119.950 -0.023 0.000 2.102 49 F HA -0.166 4.362 4.527 0.001 0.000 0.298 49 F C 1.930 177.825 175.800 0.159 0.000 1.105 49 F CA 1.376 59.393 58.000 0.028 0.000 1.239 49 F CB 0.303 39.303 39.000 -0.000 0.000 0.991 49 F HN 0.211 nan 8.300 nan 0.000 0.474 50 E N 0.215 120.656 120.200 0.401 0.000 2.058 50 E HA -0.184 4.167 4.350 0.001 0.000 0.194 50 E C 2.487 179.250 176.600 0.273 0.000 0.997 50 E CA 1.359 57.974 56.400 0.357 0.000 0.801 50 E CB -1.156 28.724 29.700 0.300 0.000 0.746 50 E HN 0.553 nan 8.360 nan 0.000 0.450 51 G N 0.638 109.544 108.800 0.177 0.000 2.403 51 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 51 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 51 G C 1.668 176.610 174.900 0.069 0.000 1.154 51 G CA 0.842 46.013 45.100 0.118 0.000 0.784 51 G HN 0.389 nan 8.290 nan 0.000 0.538 52 G N 0.553 109.365 108.800 0.020 0.000 2.402 52 G HA2 -0.163 3.797 3.960 0.001 0.000 0.216 52 G HA3 -0.163 3.797 3.960 0.001 0.000 0.216 52 G C 1.593 176.559 174.900 0.109 0.000 1.162 52 G CA 0.924 45.988 45.100 -0.060 0.000 0.777 52 G HN 0.358 nan 8.290 nan 0.000 0.539 53 F N 1.127 121.126 119.950 0.082 0.000 2.075 53 F HA -0.028 4.499 4.527 0.001 0.000 0.297 53 F C 2.244 178.124 175.800 0.134 0.000 1.113 53 F CA 1.407 59.490 58.000 0.139 0.000 1.218 53 F CB -0.462 38.499 39.000 -0.064 0.000 0.984 53 F HN 0.109 nan 8.300 nan 0.000 0.472 54 L N 1.193 122.388 121.223 -0.046 0.000 2.012 54 L HA -0.165 4.176 4.340 0.001 0.000 0.210 54 L C 2.660 179.434 176.870 -0.160 0.000 1.073 54 L CA 2.170 56.935 54.840 -0.126 0.000 0.748 54 L CB -1.098 41.029 42.059 0.112 0.000 0.891 54 L HN 0.277 nan 8.230 nan 0.000 0.431 55 R N -0.427 120.017 120.500 -0.094 0.000 2.083 55 R HA -0.203 4.137 4.340 0.001 0.000 0.237 55 R C 2.333 178.562 176.300 -0.117 0.000 1.137 55 R CA 2.019 58.062 56.100 -0.095 0.000 0.951 55 R CB -0.180 30.086 30.300 -0.057 0.000 0.851 55 R HN 0.362 nan 8.270 nan 0.000 0.434 56 K N -0.701 119.634 120.400 -0.108 0.000 2.155 56 K HA -0.125 4.195 4.320 0.001 0.000 0.203 56 K C 1.874 178.355 176.600 -0.199 0.000 1.052 56 K CA 1.205 57.423 56.287 -0.114 0.000 0.948 56 K CB -0.177 32.327 32.500 0.008 0.000 0.728 56 K HN 0.148 nan 8.250 nan 0.000 0.448 57 F N 2.091 121.766 119.950 -0.458 0.000 2.102 57 F HA -0.166 4.362 4.527 0.001 0.000 0.298 57 F C 2.140 177.847 175.800 -0.156 0.000 1.105 57 F CA 1.423 59.194 58.000 -0.382 0.000 1.239 57 F CB 0.081 38.619 39.000 -0.770 0.000 0.991 57 F HN -0.153 nan 8.300 nan 0.000 0.474 58 R N 0.160 120.654 120.500 -0.010 0.000 2.096 58 R HA -0.135 4.205 4.340 0.001 0.000 0.235 58 R C 2.411 178.613 176.300 -0.165 0.000 1.127 58 R CA 1.207 57.253 56.100 -0.090 0.000 0.968 58 R CB -0.878 29.288 30.300 -0.223 0.000 0.861 58 R HN 0.408 nan 8.270 nan 0.000 0.440 59 A N 1.048 123.756 122.820 -0.188 0.000 1.930 59 A HA -0.167 4.153 4.320 0.001 0.000 0.217 59 A C 2.135 179.554 177.584 -0.275 0.000 1.175 59 A CA 1.304 53.227 52.037 -0.190 0.000 0.627 59 A CB -0.341 18.564 19.000 -0.157 0.000 0.815 59 A HN 0.220 nan 8.150 nan 0.000 0.443 60 R N -2.241 118.000 120.500 -0.432 0.000 2.127 60 R HA 0.056 4.396 4.340 0.001 0.000 0.217 60 R C -0.511 175.272 176.300 -0.862 0.000 1.074 60 R CA 0.773 56.445 56.100 -0.714 0.000 0.991 60 R CB 0.013 29.705 30.300 -1.013 0.000 0.895 60 R HN 0.377 nan 8.270 nan 0.000 0.450 61 F N 1.036 120.739 119.950 -0.411 0.000 2.542 61 F HA 0.385 4.912 4.527 0.001 0.000 0.323 61 F C -1.820 173.839 175.800 -0.235 0.000 1.411 61 F CA -2.607 55.152 58.000 -0.402 0.000 1.124 61 F CB 1.814 40.367 39.000 -0.746 0.000 1.331 61 F HN -0.020 nan 8.300 nan 0.000 0.560 62 P HA -0.080 nan 4.420 nan 0.000 0.230 62 P C 0.328 177.681 177.300 0.088 0.000 1.158 62 P CA 1.191 64.302 63.100 0.017 0.000 0.769 62 P CB 0.435 32.122 31.700 -0.021 0.000 0.807 63 D N -1.521 118.938 120.400 0.097 0.000 2.369 63 D HA 0.055 4.695 4.640 0.001 0.000 0.211 63 D C 0.764 177.146 176.300 0.137 0.000 1.077 63 D CA 0.394 54.457 54.000 0.106 0.000 0.842 63 D CB 0.137 40.981 40.800 0.073 0.000 0.947 63 D HN 0.150 nan 8.370 nan 0.000 0.509 64 Q N 1.342 121.255 119.800 0.188 0.000 2.227 64 Q HA 0.337 4.678 4.340 0.001 0.000 0.245 64 Q C -2.110 174.102 176.000 0.352 0.000 0.926 64 Q CA -1.793 54.154 55.803 0.240 0.000 0.895 64 Q CB 0.846 29.737 28.738 0.255 0.000 1.230 64 Q HN 0.089 nan 8.270 nan 0.000 0.450 65 P HA 0.241 nan 4.420 nan 0.000 0.274 65 P C -0.902 176.589 177.300 0.318 0.000 1.237 65 P CA -0.088 63.109 63.100 0.163 0.000 0.793 65 P CB 0.413 32.117 31.700 0.006 0.000 0.977 66 F N -0.939 119.078 119.950 0.112 0.000 2.664 66 F HA 0.719 5.247 4.527 0.001 0.000 0.329 66 F C -0.803 174.913 175.800 -0.140 0.000 1.090 66 F CA -1.590 56.442 58.000 0.054 0.000 0.978 66 F CB 0.916 40.077 39.000 0.268 0.000 1.378 66 F HN 0.002 nan 8.300 nan 0.000 0.495 67 I N 2.235 122.826 120.570 0.034 0.000 2.354 67 I HA 0.531 4.702 4.170 0.001 0.000 0.286 67 I C 0.150 176.446 176.117 0.298 0.000 1.007 67 I CA -0.967 60.321 61.300 -0.020 0.000 1.167 67 I CB 1.306 39.208 38.000 -0.164 0.000 1.320 67 I HN 0.919 nan 8.210 nan 0.000 0.458 68 A N 6.432 129.379 122.820 0.212 0.000 2.466 68 A HA 0.274 4.595 4.320 0.001 0.000 0.238 68 A C 1.265 178.983 177.584 0.223 0.000 1.074 68 A CA -0.125 52.093 52.037 0.302 0.000 0.774 68 A CB 0.378 19.506 19.000 0.213 0.000 1.015 68 A HN 0.881 nan 8.150 nan 0.000 0.498 69 L N 0.689 122.043 121.223 0.218 0.000 2.079 69 L HA -0.231 4.109 4.340 0.001 0.000 0.210 69 L C 2.565 179.523 176.870 0.148 0.000 1.081 69 L CA 2.156 57.108 54.840 0.186 0.000 0.752 69 L CB -0.721 41.437 42.059 0.165 0.000 0.896 69 L HN 1.032 nan 8.230 nan 0.000 0.433 70 E N -0.203 120.074 120.200 0.129 0.000 2.267 70 E HA -0.232 4.118 4.350 0.001 0.000 0.197 70 E C 0.746 177.422 176.600 0.127 0.000 0.998 70 E CA 1.482 57.954 56.400 0.121 0.000 0.830 70 E CB -0.171 29.590 29.700 0.102 0.000 0.751 70 E HN 0.491 nan 8.360 nan 0.000 0.491 71 D N 0.242 120.706 120.400 0.106 0.000 2.369 71 D HA 0.068 4.709 4.640 0.001 0.000 0.211 71 D C 0.081 176.434 176.300 0.088 0.000 1.077 71 D CA -0.063 53.981 54.000 0.074 0.000 0.842 71 D CB 0.182 40.995 40.800 0.023 0.000 0.947 71 D HN 0.003 nan 8.370 nan 0.000 0.509 72 R N 1.791 122.371 120.500 0.133 0.000 2.489 72 R HA 0.237 4.578 4.340 0.001 0.000 0.287 72 R C 0.382 176.778 176.300 0.159 0.000 1.053 72 R CA 0.207 56.400 56.100 0.155 0.000 1.036 72 R CB 0.743 31.163 30.300 0.199 0.000 0.966 72 R HN -0.052 nan 8.270 nan 0.000 0.432 73 R N 0.661 121.247 120.500 0.143 0.000 2.604 73 R HA 0.461 4.801 4.340 0.001 0.000 0.281 73 R C -0.305 176.075 176.300 0.134 0.000 1.020 73 R CA -0.492 55.695 56.100 0.146 0.000 0.899 73 R CB 2.197 32.559 30.300 0.103 0.000 1.205 73 R HN 0.869 nan 8.270 nan 0.000 0.450 74 G N 1.485 110.376 108.800 0.152 0.000 2.721 74 G HA2 -0.281 3.680 3.960 0.001 0.000 0.686 74 G HA3 -0.281 3.680 3.960 0.001 0.000 0.686 74 G C 0.043 174.935 174.900 -0.013 0.000 1.236 74 G CA -0.205 44.961 45.100 0.110 0.000 0.786 74 G HN 0.506 nan 8.290 nan 0.000 0.616 75 F N 0.816 120.563 119.950 -0.339 0.000 2.102 75 F HA 0.162 4.689 4.527 0.000 0.000 0.298 75 F C 1.711 177.080 175.800 -0.719 0.000 1.105 75 F CA 1.575 59.091 58.000 -0.808 0.000 1.239 75 F CB -0.107 38.274 39.000 -1.032 0.000 0.991 75 F HN 0.504 nan 8.300 nan 0.000 0.474 76 W N 0.713 121.925 121.300 -0.147 0.000 2.546 76 W HA 0.331 4.991 4.660 0.000 0.000 0.323 76 W C 1.057 177.487 176.519 -0.147 0.000 1.272 76 W CA -0.743 56.484 57.345 -0.197 0.000 1.404 76 W CB 0.334 29.790 29.460 -0.007 0.000 1.411 76 W HN -0.278 nan 8.180 nan 0.000 0.480 77 V N 2.493 122.385 119.914 -0.037 0.000 2.282 77 V HA -0.385 3.736 4.120 0.001 0.000 0.249 77 V C 2.353 178.581 176.094 0.223 0.000 1.057 77 V CA 2.683 65.004 62.300 0.035 0.000 1.032 77 V CB -0.939 30.744 31.823 -0.233 0.000 0.645 77 V HN 0.791 nan 8.190 nan 0.000 0.447 78 S N -0.277 115.605 115.700 0.302 0.000 2.382 78 S HA -0.264 4.207 4.470 0.001 0.000 0.228 78 S C 1.803 176.537 174.600 0.224 0.000 1.027 78 S CA 1.769 60.130 58.200 0.269 0.000 0.991 78 S CB -0.530 62.846 63.200 0.294 0.000 0.823 78 S HN 0.728 nan 8.310 nan 0.000 0.469 79 E N 1.034 121.368 120.200 0.223 0.000 2.051 79 E HA -0.208 4.143 4.350 0.001 0.000 0.192 79 E C 2.404 179.103 176.600 0.165 0.000 0.991 79 E CA 1.320 57.824 56.400 0.175 0.000 0.799 79 E CB -0.256 29.566 29.700 0.203 0.000 0.748 79 E HN 0.714 nan 8.360 nan 0.000 0.449 80 Q N -0.053 119.861 119.800 0.190 0.000 2.084 80 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 80 Q C 1.788 177.842 176.000 0.089 0.000 0.978 80 Q CA 1.352 57.232 55.803 0.128 0.000 0.844 80 Q CB -0.075 28.736 28.738 0.120 0.000 0.898 80 Q HN 0.375 nan 8.270 nan 0.000 0.426 81 Y N -0.666 119.658 120.300 0.039 0.000 2.274 81 Y HA -0.139 4.411 4.550 0.001 0.000 0.290 81 Y C 2.305 178.220 175.900 0.026 0.000 1.145 81 Y CA 1.006 59.117 58.100 0.020 0.000 1.203 81 Y CB -0.359 38.102 38.460 0.002 0.000 0.984 81 Y HN 0.298 nan 8.280 nan 0.000 0.533 82 G N -0.344 108.559 108.800 0.172 0.000 2.422 82 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 82 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 82 G C 1.655 176.588 174.900 0.056 0.000 1.146 82 G CA 0.786 45.945 45.100 0.098 0.000 0.769 82 G HN 0.238 nan 8.290 nan 0.000 0.547 83 R N -0.737 119.790 120.500 0.045 0.000 2.096 83 R HA 0.077 4.418 4.340 0.001 0.000 0.235 83 R C 2.391 178.685 176.300 -0.010 0.000 1.127 83 R CA 0.646 56.756 56.100 0.016 0.000 0.968 83 R CB -0.493 29.816 30.300 0.015 0.000 0.861 83 R HN 0.366 nan 8.270 nan 0.000 0.440 84 L N 0.388 121.590 121.223 -0.036 0.000 2.093 84 L HA -0.056 4.285 4.340 0.001 0.000 0.208 84 L C 0.173 177.026 176.870 -0.028 0.000 1.085 84 L CA 1.511 56.309 54.840 -0.071 0.000 0.755 84 L CB -0.016 41.939 42.059 -0.174 0.000 0.904 84 L HN 0.157 nan 8.230 nan 0.000 0.435 85 R N -2.821 117.682 120.500 0.006 0.000 2.725 85 R HA 0.382 4.723 4.340 0.001 0.000 0.254 85 R C -2.918 173.399 176.300 0.028 0.000 1.076 85 R CA -1.341 54.769 56.100 0.017 0.000 0.940 85 R CB -0.169 30.142 30.300 0.019 0.000 1.260 85 R HN -0.304 nan 8.270 nan 0.000 0.466 86 P HA 0.106 nan 4.420 nan 0.000 0.265 86 P C 0.644 177.951 177.300 0.012 0.000 1.193 86 P CA 1.737 64.846 63.100 0.016 0.000 0.765 86 P CB 0.950 32.655 31.700 0.009 0.000 0.823 87 G N 1.974 110.779 108.800 0.008 0.000 2.258 87 G HA2 -0.288 3.673 3.960 0.001 0.000 0.233 87 G HA3 -0.288 3.673 3.960 0.001 0.000 0.233 87 G C 0.691 175.582 174.900 -0.016 0.000 1.006 87 G CA 0.094 45.187 45.100 -0.011 0.000 0.620 87 G HN 0.504 nan 8.290 nan 0.000 0.511 88 L N 1.785 123.030 121.223 0.037 0.000 2.240 88 L HA 0.314 4.654 4.340 0.001 0.000 0.211 88 L C 2.816 179.761 176.870 0.124 0.000 1.106 88 L CA 2.578 57.483 54.840 0.109 0.000 0.793 88 L CB -0.438 41.749 42.059 0.213 0.000 0.927 88 L HN 0.440 nan 8.230 nan 0.000 0.446 89 S N -0.471 115.282 115.700 0.088 0.000 2.359 89 S HA -0.230 4.240 4.470 0.001 0.000 0.224 89 S C 1.875 176.457 174.600 -0.029 0.000 1.035 89 S CA 1.751 59.986 58.200 0.058 0.000 1.018 89 S CB -0.066 63.166 63.200 0.055 0.000 0.876 89 S HN 0.524 nan 8.310 nan 0.000 0.448 90 E N 1.045 121.220 120.200 -0.041 0.000 2.106 90 E HA -0.014 4.337 4.350 0.001 0.000 0.192 90 E C 2.231 178.763 176.600 -0.113 0.000 0.984 90 E CA 1.029 57.383 56.400 -0.077 0.000 0.806 90 E CB -0.099 29.569 29.700 -0.053 0.000 0.750 90 E HN 0.531 nan 8.360 nan 0.000 0.458 91 K N 0.402 120.726 120.400 -0.127 0.000 2.026 91 K HA -0.085 4.235 4.320 0.001 0.000 0.208 91 K C 2.227 178.841 176.600 0.023 0.000 1.048 91 K CA 1.132 57.294 56.287 -0.208 0.000 0.929 91 K CB -0.254 31.823 32.500 -0.705 0.000 0.713 91 K HN 0.119 nan 8.250 nan 0.000 0.439 92 A N 1.814 124.666 122.820 0.053 0.000 1.873 92 A HA -0.215 4.106 4.320 0.001 0.000 0.218 92 A C 2.179 179.291 177.584 -0.787 0.000 1.193 92 A CA 1.637 53.626 52.037 -0.080 0.000 0.629 92 A CB -0.802 18.008 19.000 -0.316 0.000 0.826 92 A HN 0.209 nan 8.150 nan 0.000 0.447 93 I N 0.741 120.781 120.570 -0.884 0.000 2.194 93 I HA -0.301 3.869 4.170 0.001 0.000 0.246 93 I C 2.851 178.412 176.117 -0.926 0.000 1.093 93 I CA 1.745 62.300 61.300 -1.242 0.000 1.355 93 I CB -0.260 37.468 38.000 -0.454 0.000 1.046 93 I HN 0.545 nan 8.210 nan 0.000 0.413 94 S N 0.843 116.296 115.700 -0.411 0.000 2.442 94 S HA -0.135 4.335 4.470 0.001 0.000 0.236 94 S C 1.939 176.422 174.600 -0.194 0.000 1.007 94 S CA 0.741 58.823 58.200 -0.196 0.000 0.965 94 S CB -0.458 62.734 63.200 -0.013 0.000 0.773 94 S HN 0.301 nan 8.310 nan 0.000 0.504 95 I N 1.389 121.803 120.570 -0.261 0.000 2.193 95 I HA -0.033 4.137 4.170 0.001 0.000 0.240 95 I C 2.546 178.393 176.117 -0.450 0.000 1.084 95 I CA 1.088 62.252 61.300 -0.226 0.000 1.365 95 I CB -1.802 36.170 38.000 -0.047 0.000 1.064 95 I HN 0.705 nan 8.210 nan 0.000 0.410 96 W N 1.556 122.503 121.300 -0.588 0.000 2.678 96 W HA 0.097 4.758 4.660 0.000 0.000 0.256 96 W C 1.689 178.189 176.519 -0.033 0.000 1.280 96 W CA 0.030 56.876 57.345 -0.833 0.000 1.345 96 W CB -1.309 27.758 29.460 -0.654 0.000 1.118 96 W HN 0.080 nan 8.180 nan 0.000 0.629 97 E N 0.943 121.197 120.200 0.088 0.000 2.427 97 E HA -0.004 4.346 4.350 0.001 0.000 0.196 97 E C 0.425 177.205 176.600 0.299 0.000 1.028 97 E CA 0.356 56.912 56.400 0.260 0.000 0.864 97 E CB 0.039 29.802 29.700 0.106 0.000 0.813 97 E HN 0.079 nan 8.360 nan 0.000 0.514 98 S N 1.366 117.156 115.700 0.149 0.000 2.580 98 S HA 0.074 4.544 4.470 0.001 0.000 0.274 98 S C 0.156 174.736 174.600 -0.034 0.000 1.329 98 S CA -0.430 57.811 58.200 0.068 0.000 1.036 98 S CB 1.187 64.392 63.200 0.008 0.000 0.919 98 S HN 0.116 nan 8.310 nan 0.000 0.515 99 K N 1.757 121.872 120.400 -0.475 0.000 2.524 99 K HA -0.071 4.249 4.320 0.001 0.000 0.279 99 K C 0.232 176.749 176.600 -0.138 0.000 0.993 99 K CA 0.360 56.198 56.287 -0.748 0.000 1.030 99 K CB 0.025 32.006 32.500 -0.865 0.000 0.891 99 K HN 0.638 nan 8.250 nan 0.000 0.488 100 N N 1.728 120.451 118.700 0.039 0.000 2.965 100 N HA -0.267 4.474 4.740 0.001 0.000 0.232 100 N C 0.565 176.205 175.510 0.216 0.000 0.913 100 N CA 1.323 54.492 53.050 0.199 0.000 0.981 100 N CB -1.386 37.191 38.487 0.149 0.000 1.077 100 N HN 0.628 nan 8.380 nan 0.000 0.589 101 F N 0.921 120.920 119.950 0.081 0.000 2.046 101 F HA -0.070 4.458 4.527 0.001 0.000 0.297 101 F C 2.108 177.865 175.800 -0.073 0.000 1.123 101 F CA 1.845 59.821 58.000 -0.040 0.000 1.199 101 F CB -0.576 38.347 39.000 -0.128 0.000 0.972 101 F HN 0.034 nan 8.300 nan 0.000 0.474 102 F N -0.963 119.093 119.950 0.178 0.000 2.186 102 F HA -0.125 4.402 4.527 0.001 0.000 0.299 102 F C 2.261 178.097 175.800 0.059 0.000 1.090 102 F CA 1.435 59.464 58.000 0.048 0.000 1.307 102 F CB -1.176 37.958 39.000 0.223 0.000 1.019 102 F HN 0.059 nan 8.300 nan 0.000 0.489 103 F N 1.281 121.381 119.950 0.250 0.000 2.216 103 F HA -0.129 4.398 4.527 0.001 0.000 0.300 103 F C 1.945 177.927 175.800 0.303 0.000 1.085 103 F CA 1.553 59.729 58.000 0.293 0.000 1.326 103 F CB -0.439 38.681 39.000 0.201 0.000 1.027 103 F HN -0.008 nan 8.300 nan 0.000 0.497 104 E N 0.482 120.709 120.200 0.046 0.000 2.489 104 E HA 0.086 4.437 4.350 0.001 0.000 0.193 104 E C 0.292 176.840 176.600 -0.087 0.000 1.057 104 E CA -0.250 56.109 56.400 -0.068 0.000 0.866 104 E CB 0.004 29.697 29.700 -0.013 0.000 0.916 104 E HN 0.319 nan 8.360 nan 0.000 0.500 105 L N 2.487 123.652 121.223 -0.097 0.000 2.490 105 L HA 0.007 4.347 4.340 0.001 0.000 0.274 105 L C 0.808 177.806 176.870 0.214 0.000 1.201 105 L CA 0.189 54.977 54.840 -0.088 0.000 0.869 105 L CB 0.251 42.156 42.059 -0.257 0.000 1.123 105 L HN 0.018 nan 8.230 nan 0.000 0.484 106 E N 3.974 124.223 120.200 0.082 0.000 2.354 106 E HA 0.249 4.600 4.350 0.001 0.000 0.269 106 E C -2.175 174.493 176.600 0.113 0.000 1.036 106 E CA -1.942 54.502 56.400 0.073 0.000 0.876 106 E CB 0.650 30.355 29.700 0.009 0.000 1.009 106 E HN 0.284 nan 8.360 nan 0.000 0.416 107 P HA 0.053 nan 4.420 nan 0.000 0.269 107 P C -0.091 177.214 177.300 0.009 0.000 1.209 107 P CA -0.029 63.062 63.100 -0.016 0.000 0.776 107 P CB 0.479 31.895 31.700 -0.472 0.000 0.876 108 L N 4.303 125.576 121.223 0.084 0.000 2.452 108 L HA 0.220 4.561 4.340 0.001 0.000 0.267 108 L C -1.799 175.147 176.870 0.126 0.000 1.188 108 L CA -1.713 53.214 54.840 0.144 0.000 0.821 108 L CB -0.390 41.822 42.059 0.256 0.000 1.102 108 L HN 0.266 nan 8.230 nan 0.000 0.470 109 P HA 0.039 nan 4.420 nan 0.000 0.264 109 P C 0.702 178.109 177.300 0.179 0.000 1.193 109 P CA 0.760 63.929 63.100 0.115 0.000 0.763 109 P CB 0.684 32.455 31.700 0.119 0.000 0.810 110 G N 2.583 111.433 108.800 0.083 0.000 2.212 110 G HA2 -0.366 3.595 3.960 0.001 0.000 0.266 110 G HA3 -0.366 3.595 3.960 0.001 0.000 0.266 110 G C 1.186 176.018 174.900 -0.114 0.000 0.978 110 G CA 0.560 45.714 45.100 0.091 0.000 0.632 110 G HN 0.682 nan 8.290 nan 0.000 0.537 111 A N -0.194 122.491 122.820 -0.226 0.000 1.873 111 A HA 0.317 4.638 4.320 0.001 0.000 0.215 111 A C 2.589 179.799 177.584 -0.624 0.000 1.186 111 A CA 2.627 54.202 52.037 -0.770 0.000 0.616 111 A CB -0.519 18.290 19.000 -0.318 0.000 0.823 111 A HN 1.062 nan 8.150 nan 0.000 0.442 112 V N 0.128 119.797 119.914 -0.408 0.000 2.307 112 V HA -0.247 3.874 4.120 0.001 0.000 0.245 112 V C 2.546 178.442 176.094 -0.330 0.000 1.045 112 V CA 2.227 64.251 62.300 -0.460 0.000 1.024 112 V CB -0.703 30.729 31.823 -0.652 0.000 0.651 112 V HN 0.760 nan 8.190 nan 0.000 0.449 113 E N 0.322 120.362 120.200 -0.266 0.000 2.077 113 E HA -0.238 4.113 4.350 0.001 0.000 0.193 113 E C 2.228 178.731 176.600 -0.163 0.000 0.989 113 E CA 1.493 57.799 56.400 -0.156 0.000 0.800 113 E CB -0.169 29.490 29.700 -0.068 0.000 0.746 113 E HN 0.553 nan 8.360 nan 0.000 0.452 114 A N 0.539 123.169 122.820 -0.317 0.000 1.873 114 A HA -0.113 4.208 4.320 0.001 0.000 0.215 114 A C 2.413 179.538 177.584 -0.765 0.000 1.186 114 A CA 1.375 53.106 52.037 -0.510 0.000 0.616 114 A CB -0.646 17.861 19.000 -0.821 0.000 0.823 114 A HN 0.223 nan 8.150 nan 0.000 0.442 115 V N 0.163 119.626 119.914 -0.752 0.000 2.358 115 V HA -0.260 3.860 4.120 0.001 0.000 0.246 115 V C 2.446 178.379 176.094 -0.267 0.000 1.047 115 V CA 2.306 64.278 62.300 -0.547 0.000 1.035 115 V CB -0.665 30.852 31.823 -0.510 0.000 0.658 115 V HN 0.533 nan 8.190 nan 0.000 0.452 116 K N -0.193 120.129 120.400 -0.131 0.000 2.063 116 K HA -0.257 4.064 4.320 0.001 0.000 0.208 116 K C 2.246 178.842 176.600 -0.006 0.000 1.048 116 K CA 1.933 58.191 56.287 -0.047 0.000 0.928 116 K CB -0.167 32.308 32.500 -0.042 0.000 0.713 116 K HN 0.556 nan 8.250 nan 0.000 0.442 117 E N 0.912 121.113 120.200 0.001 0.000 2.047 117 E HA -0.204 4.147 4.350 0.001 0.000 0.191 117 E C 2.093 178.802 176.600 0.181 0.000 0.987 117 E CA 0.966 57.448 56.400 0.137 0.000 0.799 117 E CB 0.006 29.884 29.700 0.296 0.000 0.752 117 E HN 0.215 nan 8.360 nan 0.000 0.449 118 M N 0.325 119.945 119.600 0.034 0.000 2.080 118 M HA -0.195 4.285 4.480 0.001 0.000 0.260 118 M C 2.218 178.568 176.300 0.082 0.000 1.068 118 M CA 1.954 57.287 55.300 0.055 0.000 1.109 118 M CB -0.140 32.261 32.600 -0.330 0.000 1.342 118 M HN 0.228 nan 8.290 nan 0.000 0.405 119 A N -0.165 122.679 122.820 0.041 0.000 1.972 119 A HA -0.153 4.168 4.320 0.001 0.000 0.219 119 A C 2.148 179.779 177.584 0.077 0.000 1.169 119 A CA 2.011 54.093 52.037 0.076 0.000 0.635 119 A CB -0.970 18.150 19.000 0.199 0.000 0.810 119 A HN 0.743 nan 8.150 nan 0.000 0.446 120 S N -0.485 115.269 115.700 0.090 0.000 2.481 120 S HA 0.147 4.618 4.470 0.001 0.000 0.231 120 S C 0.696 175.346 174.600 0.085 0.000 0.996 120 S CA -0.169 58.080 58.200 0.082 0.000 0.942 120 S CB -0.750 62.498 63.200 0.080 0.000 0.768 120 S HN 0.388 nan 8.310 nan 0.000 0.520 121 L N 2.196 123.486 121.223 0.111 0.000 2.485 121 L HA 0.131 4.471 4.340 0.001 0.000 0.275 121 L C 0.762 177.680 176.870 0.081 0.000 1.207 121 L CA -0.216 54.691 54.840 0.112 0.000 0.855 121 L CB 0.186 42.340 42.059 0.158 0.000 1.114 121 L HN 0.338 nan 8.230 nan 0.000 0.485 122 Q N 2.871 122.711 119.800 0.068 0.000 2.361 122 Q HA -0.017 4.323 4.340 0.001 0.000 0.276 122 Q C 0.186 176.221 176.000 0.059 0.000 1.022 122 Q CA -0.024 55.811 55.803 0.054 0.000 0.898 122 Q CB 0.184 28.949 28.738 0.045 0.000 1.246 122 Q HN 0.520 nan 8.270 nan 0.000 0.410 123 N N 0.774 119.504 118.700 0.050 0.000 2.727 123 N HA -0.148 4.593 4.740 0.001 0.000 0.249 123 N C -1.277 174.273 175.510 0.068 0.000 1.048 123 N CA 1.288 54.370 53.050 0.054 0.000 0.714 123 N CB -1.198 37.320 38.487 0.052 0.000 0.959 123 N HN 0.521 nan 8.380 nan 0.000 0.544 124 T N 0.445 115.039 114.554 0.067 0.000 3.143 124 T HA 0.265 4.616 4.350 0.001 0.000 0.312 124 T C -0.938 173.792 174.700 0.049 0.000 0.986 124 T CA -0.722 61.426 62.100 0.080 0.000 1.024 124 T CB 2.173 71.106 68.868 0.108 0.000 1.030 124 T HN -0.085 nan 8.240 nan 0.000 0.448 125 D N 2.113 122.547 120.400 0.055 0.000 2.278 125 D HA 0.568 5.208 4.640 0.001 0.000 0.245 125 D C -0.559 175.732 176.300 -0.016 0.000 1.052 125 D CA -0.325 53.667 54.000 -0.012 0.000 0.834 125 D CB 2.267 43.122 40.800 0.091 0.000 1.194 125 D HN 0.218 nan 8.370 nan 0.000 0.481 126 V N 2.849 122.638 119.914 -0.207 0.000 2.495 126 V HA 0.486 4.606 4.120 0.001 0.000 0.298 126 V C -0.633 175.188 176.094 -0.455 0.000 1.031 126 V CA -0.699 61.510 62.300 -0.150 0.000 0.871 126 V CB 1.117 32.905 31.823 -0.058 0.000 0.988 126 V HN 0.345 nan 8.190 nan 0.000 0.432 127 F N 3.860 123.749 119.950 -0.101 0.000 2.532 127 F HA 0.617 5.145 4.527 0.001 0.000 0.321 127 F C 0.148 175.889 175.800 -0.099 0.000 1.089 127 F CA -0.706 57.214 58.000 -0.132 0.000 0.926 127 F CB 1.806 40.745 39.000 -0.100 0.000 1.168 127 F HN 0.238 nan 8.300 nan 0.000 0.459 128 I N 2.989 123.593 120.570 0.057 0.000 2.304 128 I HA 0.218 4.389 4.170 0.001 0.000 0.291 128 I C -0.733 175.382 176.117 -0.003 0.000 1.018 128 I CA -0.354 60.949 61.300 0.005 0.000 1.260 128 I CB 0.969 38.958 38.000 -0.017 0.000 1.390 128 I HN 0.500 nan 8.210 nan 0.000 0.475 129 C N 5.976 125.254 119.300 -0.037 0.000 2.293 129 C HA 0.670 5.131 4.460 0.001 0.000 0.323 129 C C 0.143 175.078 174.990 -0.092 0.000 1.240 129 C CA -0.032 58.949 59.018 -0.062 0.000 1.497 129 C CB 0.302 27.989 27.740 -0.088 0.000 2.171 129 C HN 0.853 nan 8.230 nan 0.000 0.465 130 T N 3.661 118.164 114.554 -0.084 0.000 2.900 130 T HA 0.620 4.970 4.350 0.001 0.000 0.295 130 T C -0.719 173.937 174.700 -0.073 0.000 1.044 130 T CA -0.164 61.880 62.100 -0.093 0.000 0.995 130 T CB 1.404 70.205 68.868 -0.111 0.000 1.072 130 T HN 0.630 nan 8.240 nan 0.000 0.473 131 S N 5.239 120.900 115.700 -0.066 0.000 2.448 131 S HA 0.547 5.018 4.470 0.001 0.000 0.320 131 S C -2.451 172.129 174.600 -0.033 0.000 1.071 131 S CA -0.841 57.341 58.200 -0.031 0.000 1.113 131 S CB 1.116 64.312 63.200 -0.006 0.000 0.972 131 S HN 0.617 nan 8.310 nan 0.000 0.465 132 P HA 0.229 nan 4.420 nan 0.000 0.272 132 P C 0.274 177.599 177.300 0.043 0.000 1.223 132 P CA -0.631 62.447 63.100 -0.036 0.000 0.784 132 P CB 0.295 32.008 31.700 0.021 0.000 0.923 133 I N -1.184 119.430 120.570 0.073 0.000 3.327 133 I HA 0.116 4.287 4.170 0.001 0.000 0.280 133 I C 1.140 177.382 176.117 0.209 0.000 1.207 133 I CA -0.371 61.047 61.300 0.196 0.000 1.280 133 I CB 0.348 38.570 38.000 0.370 0.000 1.417 133 I HN 0.260 nan 8.210 nan 0.000 0.639 134 K N 0.806 121.336 120.400 0.216 0.000 2.057 134 K HA 0.023 4.344 4.320 0.001 0.000 0.207 134 K C 0.903 177.633 176.600 0.217 0.000 1.049 134 K CA 1.233 57.639 56.287 0.198 0.000 0.931 134 K CB -0.106 32.482 32.500 0.147 0.000 0.714 134 K HN 0.545 nan 8.250 nan 0.000 0.440 135 M N 1.893 121.587 119.600 0.156 0.000 2.194 135 M HA 0.046 4.527 4.480 0.001 0.000 0.347 135 M C -0.354 175.956 176.300 0.017 0.000 1.439 135 M CA 0.079 55.370 55.300 -0.014 0.000 1.131 135 M CB 0.149 32.761 32.600 0.020 0.000 1.733 135 M HN 0.100 nan 8.290 nan 0.000 0.467 136 F N 2.414 122.391 119.950 0.046 0.000 2.639 136 F HA 0.323 4.851 4.527 0.001 0.000 0.302 136 F C 1.291 177.079 175.800 -0.020 0.000 1.097 136 F CA -0.549 57.474 58.000 0.038 0.000 1.294 136 F CB -0.396 38.623 39.000 0.032 0.000 1.027 136 F HN 0.422 nan 8.300 nan 0.000 0.550 137 K N 1.052 121.277 120.400 -0.292 0.000 2.063 137 K HA -0.146 4.174 4.320 0.001 0.000 0.208 137 K C 0.959 177.375 176.600 -0.307 0.000 1.048 137 K CA 2.304 58.326 56.287 -0.442 0.000 0.928 137 K CB -0.484 31.439 32.500 -0.962 0.000 0.713 137 K HN 0.470 nan 8.250 nan 0.000 0.442 138 Y N -2.088 118.355 120.300 0.238 0.000 2.581 138 Y HA 0.148 4.699 4.550 0.001 0.000 0.271 138 Y C 2.387 178.502 175.900 0.358 0.000 1.100 138 Y CA -0.133 58.167 58.100 0.332 0.000 1.281 138 Y CB -0.934 37.735 38.460 0.349 0.000 1.237 138 Y HN 0.207 nan 8.280 nan 0.000 0.514 139 C N 2.416 121.960 119.300 0.408 0.000 2.442 139 C HA -0.062 4.399 4.460 0.001 0.000 0.279 139 C C -0.189 174.860 174.990 0.097 0.000 1.237 139 C CA 1.335 60.439 59.018 0.143 0.000 1.722 139 C CB -1.252 26.438 27.740 -0.083 0.000 2.056 139 C HN 0.284 nan 8.230 nan 0.000 0.469 140 P HA -0.159 nan 4.420 nan 0.000 0.214 140 P C 1.482 179.014 177.300 0.386 0.000 1.163 140 P CA 1.872 65.124 63.100 0.252 0.000 0.889 140 P CB -0.476 31.377 31.700 0.256 0.000 0.790 141 Y N 1.389 121.848 120.300 0.265 0.000 2.128 141 Y HA -0.222 4.328 4.550 0.001 0.000 0.284 141 Y C 2.018 178.116 175.900 0.331 0.000 1.154 141 Y CA 1.740 59.994 58.100 0.257 0.000 1.149 141 Y CB -1.013 37.559 38.460 0.186 0.000 0.976 141 Y HN 0.008 nan 8.280 nan 0.000 0.505 142 E N 0.033 120.225 120.200 -0.013 0.000 2.150 142 E HA -0.174 4.177 4.350 0.001 0.000 0.193 142 E C 2.100 178.826 176.600 0.211 0.000 0.985 142 E CA 1.099 57.502 56.400 0.005 0.000 0.814 142 E CB -0.080 29.846 29.700 0.377 0.000 0.752 142 E HN 0.532 nan 8.360 nan 0.000 0.466 143 K N 0.069 120.573 120.400 0.174 0.000 2.057 143 K HA -0.155 4.166 4.320 0.001 0.000 0.207 143 K C 1.926 178.625 176.600 0.165 0.000 1.049 143 K CA 1.271 57.634 56.287 0.127 0.000 0.931 143 K CB -0.178 32.298 32.500 -0.039 0.000 0.714 143 K HN 0.141 nan 8.250 nan 0.000 0.440 144 Y N 0.719 121.082 120.300 0.105 0.000 2.181 144 Y HA -0.242 4.309 4.550 0.001 0.000 0.288 144 Y C 2.466 178.448 175.900 0.136 0.000 1.146 144 Y CA 1.396 59.569 58.100 0.121 0.000 1.164 144 Y CB -0.438 38.078 38.460 0.093 0.000 0.982 144 Y HN 0.102 nan 8.280 nan 0.000 0.515 145 A N -1.040 121.887 122.820 0.178 0.000 1.933 145 A HA -0.247 4.073 4.320 0.001 0.000 0.218 145 A C 2.010 179.844 177.584 0.417 0.000 1.175 145 A CA 1.547 53.679 52.037 0.159 0.000 0.628 145 A CB -1.313 17.557 19.000 -0.216 0.000 0.814 145 A HN 0.740 nan 8.150 nan 0.000 0.444 146 W N 0.231 121.700 121.300 0.282 0.000 2.409 146 W HA -0.115 4.546 4.660 0.001 0.000 0.299 146 W C 2.013 178.667 176.519 0.225 0.000 1.203 146 W CA 1.923 59.397 57.345 0.215 0.000 1.298 146 W CB -0.065 29.516 29.460 0.202 0.000 1.127 146 W HN 0.103 nan 8.180 nan 0.000 0.528 147 V N 0.597 120.862 119.914 0.585 0.000 2.343 147 V HA -0.321 3.799 4.120 0.001 0.000 0.247 147 V C 2.197 178.482 176.094 0.319 0.000 1.051 147 V CA 2.366 64.981 62.300 0.525 0.000 1.036 147 V CB -0.990 31.070 31.823 0.395 0.000 0.654 147 V HN 0.279 nan 8.190 nan 0.000 0.451 148 E N 0.577 120.919 120.200 0.237 0.000 2.085 148 E HA -0.329 4.022 4.350 0.001 0.000 0.194 148 E C 2.292 178.888 176.600 -0.006 0.000 0.994 148 E CA 1.948 58.434 56.400 0.144 0.000 0.801 148 E CB -0.119 29.669 29.700 0.145 0.000 0.743 148 E HN 0.610 nan 8.360 nan 0.000 0.453 149 K N -0.721 119.608 120.400 -0.119 0.000 2.032 149 K HA -0.199 4.121 4.320 0.001 0.000 0.209 149 K C 1.676 177.876 176.600 -0.668 0.000 1.048 149 K CA 1.799 57.826 56.287 -0.434 0.000 0.927 149 K CB -0.177 31.908 32.500 -0.691 0.000 0.712 149 K HN 0.187 nan 8.250 nan 0.000 0.441 150 Y N -1.735 118.261 120.300 -0.506 0.000 2.509 150 Y HA 0.149 4.699 4.550 0.001 0.000 0.270 150 Y C 0.998 176.352 175.900 -0.911 0.000 1.103 150 Y CA 0.256 57.869 58.100 -0.812 0.000 1.278 150 Y CB 0.530 38.236 38.460 -1.256 0.000 1.087 150 Y HN 0.010 nan 8.280 nan 0.000 0.542 151 F N -1.023 118.818 119.950 -0.182 0.000 2.784 151 F HA 0.516 5.044 4.527 0.001 0.000 0.323 151 F C 1.142 176.882 175.800 -0.101 0.000 1.085 151 F CA 0.223 58.064 58.000 -0.265 0.000 1.196 151 F CB 0.602 39.270 39.000 -0.555 0.000 1.053 151 F HN -0.086 nan 8.300 nan 0.000 0.578 152 G N 0.966 109.822 108.800 0.093 0.000 2.690 152 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 152 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 152 G C -2.236 172.758 174.900 0.157 0.000 1.277 152 G CA -0.893 44.261 45.100 0.090 0.000 0.799 152 G HN -0.048 nan 8.290 nan 0.000 0.613 153 P HA -0.058 nan 4.420 nan 0.000 0.216 153 P C 1.255 178.636 177.300 0.135 0.000 1.150 153 P CA 1.725 64.898 63.100 0.122 0.000 0.843 153 P CB 0.069 31.819 31.700 0.082 0.000 0.787 154 D N -2.220 118.258 120.400 0.129 0.000 2.310 154 D HA -0.086 4.555 4.640 0.001 0.000 0.212 154 D C 1.425 177.788 176.300 0.104 0.000 0.965 154 D CA 0.719 54.780 54.000 0.101 0.000 0.879 154 D CB -0.700 40.152 40.800 0.088 0.000 0.921 154 D HN 0.203 nan 8.370 nan 0.000 0.510 155 F N 0.463 120.427 119.950 0.024 0.000 2.710 155 F HA 0.104 4.632 4.527 0.001 0.000 0.298 155 F C 1.918 177.708 175.800 -0.017 0.000 1.137 155 F CA 0.163 58.149 58.000 -0.023 0.000 1.444 155 F CB 0.137 39.138 39.000 0.002 0.000 1.111 155 F HN -0.112 nan 8.300 nan 0.000 0.580 156 L N -0.266 121.054 121.223 0.162 0.000 2.127 156 L HA -0.234 4.107 4.340 0.001 0.000 0.211 156 L C 1.908 178.827 176.870 0.081 0.000 1.089 156 L CA 1.426 56.365 54.840 0.165 0.000 0.757 156 L CB -0.615 41.589 42.059 0.242 0.000 0.899 156 L HN 0.141 nan 8.230 nan 0.000 0.434 157 E N -0.351 119.847 120.200 -0.004 0.000 2.401 157 E HA -0.185 4.165 4.350 0.001 0.000 0.199 157 E C 1.605 178.141 176.600 -0.106 0.000 1.023 157 E CA 0.487 56.870 56.400 -0.028 0.000 0.859 157 E CB 0.067 29.727 29.700 -0.068 0.000 0.780 157 E HN 0.470 nan 8.360 nan 0.000 0.523 158 Q N -0.176 119.445 119.800 -0.298 0.000 2.319 158 Q HA 0.169 4.509 4.340 0.001 0.000 0.202 158 Q C 0.332 176.274 176.000 -0.097 0.000 0.896 158 Q CA 0.213 55.737 55.803 -0.464 0.000 0.942 158 Q CB 0.494 28.560 28.738 -1.119 0.000 1.083 158 Q HN 0.325 nan 8.270 nan 0.000 0.510 159 I N 0.907 121.459 120.570 -0.029 0.000 2.396 159 I HA 0.157 4.327 4.170 0.001 0.000 0.292 159 I C -0.293 175.847 176.117 0.038 0.000 0.999 159 I CA -0.615 60.661 61.300 -0.040 0.000 1.310 159 I CB 1.466 39.323 38.000 -0.239 0.000 1.404 159 I HN -0.305 nan 8.210 nan 0.000 0.496 160 V N 7.610 127.538 119.914 0.023 0.000 2.409 160 V HA 0.352 4.473 4.120 0.001 0.000 0.290 160 V C -0.111 175.972 176.094 -0.017 0.000 1.017 160 V CA -0.549 61.760 62.300 0.015 0.000 0.841 160 V CB 1.588 33.404 31.823 -0.013 0.000 1.003 160 V HN 0.467 nan 8.190 nan 0.000 0.426 161 L N 4.469 125.695 121.223 0.006 0.000 2.264 161 L HA 0.729 5.070 4.340 0.001 0.000 0.289 161 L C 0.118 176.993 176.870 0.008 0.000 1.044 161 L CA 0.226 55.068 54.840 0.003 0.000 0.807 161 L CB 1.622 43.714 42.059 0.054 0.000 1.192 161 L HN 0.742 nan 8.230 nan 0.000 0.425 162 T N 2.363 116.913 114.554 -0.006 0.000 3.012 162 T HA 0.289 4.639 4.350 0.001 0.000 0.330 162 T C 0.508 175.209 174.700 0.001 0.000 1.321 162 T CA -0.630 61.470 62.100 -0.000 0.000 1.067 162 T CB 1.435 70.301 68.868 -0.003 0.000 1.235 162 T HN 0.534 nan 8.240 nan 0.000 0.479 163 R N 1.558 122.066 120.500 0.013 0.000 2.240 163 R HA 0.138 4.478 4.340 0.001 0.000 0.203 163 R C -0.015 176.297 176.300 0.020 0.000 1.011 163 R CA 0.375 56.489 56.100 0.024 0.000 1.007 163 R CB -0.006 30.315 30.300 0.036 0.000 0.911 163 R HN 0.582 nan 8.270 nan 0.000 0.468 164 D N 0.548 120.959 120.400 0.019 0.000 2.453 164 D HA 0.149 4.790 4.640 0.001 0.000 0.238 164 D C 0.132 176.461 176.300 0.049 0.000 1.088 164 D CA -0.215 53.804 54.000 0.031 0.000 0.854 164 D CB 1.150 41.966 40.800 0.027 0.000 1.076 164 D HN -0.156 nan 8.370 nan 0.000 0.533 165 K N 0.857 121.298 120.400 0.069 0.000 2.365 165 K HA -0.029 4.291 4.320 0.001 0.000 0.197 165 K C 1.822 178.652 176.600 0.384 0.000 1.042 165 K CA 0.846 57.207 56.287 0.124 0.000 0.987 165 K CB 0.243 32.720 32.500 -0.037 0.000 0.779 165 K HN 0.445 nan 8.250 nan 0.000 0.484 166 T N -1.122 113.620 114.554 0.313 0.000 2.962 166 T HA -0.067 4.284 4.350 0.001 0.000 0.270 166 T C 1.855 176.570 174.700 0.025 0.000 1.088 166 T CA 0.950 63.155 62.100 0.175 0.000 1.127 166 T CB -0.381 68.490 68.868 0.006 0.000 0.883 166 T HN 0.098 nan 8.240 nan 0.000 0.493 167 V N -0.663 119.284 119.914 0.055 0.000 3.623 167 V HA 0.425 4.546 4.120 0.001 0.000 0.271 167 V C 0.539 176.646 176.094 0.022 0.000 1.248 167 V CA -0.627 61.678 62.300 0.007 0.000 1.156 167 V CB -0.811 31.011 31.823 -0.003 0.000 0.870 167 V HN 0.310 nan 8.190 nan 0.000 0.453 168 V N 1.376 121.352 119.914 0.102 0.000 2.394 168 V HA 0.483 4.604 4.120 0.001 0.000 0.282 168 V C 0.403 176.592 176.094 0.158 0.000 1.031 168 V CA 0.159 62.508 62.300 0.081 0.000 0.881 168 V CB 1.198 33.056 31.823 0.059 0.000 0.982 168 V HN 0.426 nan 8.190 nan 0.000 0.451 169 S N 3.428 119.152 115.700 0.040 0.000 2.525 169 S HA 0.871 5.341 4.470 0.001 0.000 0.278 169 S C -0.145 174.509 174.600 0.091 0.000 1.234 169 S CA 0.393 58.619 58.200 0.044 0.000 1.058 169 S CB 0.971 64.155 63.200 -0.026 0.000 0.983 169 S HN 1.358 nan 8.310 nan 0.000 0.495 170 A N 3.590 126.520 122.820 0.184 0.000 2.483 170 A HA 0.458 4.779 4.320 0.001 0.000 0.294 170 A C -0.144 177.564 177.584 0.207 0.000 1.077 170 A CA -0.550 51.594 52.037 0.178 0.000 0.633 170 A CB 0.027 19.140 19.000 0.188 0.000 1.318 170 A HN 0.677 nan 8.150 nan 0.000 0.455 171 D N -0.550 119.954 120.400 0.175 0.000 2.213 171 D HA 0.186 4.827 4.640 0.001 0.000 0.205 171 D C 0.055 176.480 176.300 0.208 0.000 0.961 171 D CA 1.327 55.426 54.000 0.165 0.000 0.853 171 D CB 0.327 41.203 40.800 0.126 0.000 0.967 171 D HN 0.346 nan 8.370 nan 0.000 0.496 172 L N 0.623 121.966 121.223 0.200 0.000 2.434 172 L HA 0.392 4.732 4.340 0.001 0.000 0.260 172 L C -1.456 175.449 176.870 0.059 0.000 0.983 172 L CA -0.945 53.994 54.840 0.165 0.000 0.820 172 L CB 3.099 45.238 42.059 0.134 0.000 1.361 172 L HN -0.169 nan 8.230 nan 0.000 0.410 173 L N 3.800 124.989 121.223 -0.056 0.000 2.372 173 L HA 0.590 4.931 4.340 0.001 0.000 0.274 173 L C -1.128 175.674 176.870 -0.114 0.000 0.988 173 L CA 0.036 54.690 54.840 -0.310 0.000 0.833 173 L CB 1.449 42.898 42.059 -1.017 0.000 1.236 173 L HN 0.382 nan 8.230 nan 0.000 0.410 174 I N 5.202 125.733 120.570 -0.064 0.000 2.297 174 I HA 0.438 4.608 4.170 0.001 0.000 0.291 174 I C -0.709 175.385 176.117 -0.038 0.000 1.033 174 I CA -0.100 61.205 61.300 0.008 0.000 1.253 174 I CB 1.031 39.051 38.000 0.034 0.000 1.396 174 I HN 0.567 nan 8.210 nan 0.000 0.476 175 D N 5.635 126.066 120.400 0.052 0.000 2.886 175 D HA 0.039 4.680 4.640 0.001 0.000 0.216 175 D C -0.071 176.330 176.300 0.167 0.000 1.256 175 D CA -0.353 53.642 54.000 -0.009 0.000 0.844 175 D CB 2.138 42.770 40.800 -0.279 0.000 1.669 175 D HN 0.621 nan 8.370 nan 0.000 0.513 176 D N 2.297 122.780 120.400 0.139 0.000 2.355 176 D HA -0.071 4.569 4.640 0.001 0.000 0.218 176 D C 0.615 177.071 176.300 0.260 0.000 1.004 176 D CA -0.113 54.021 54.000 0.223 0.000 0.880 176 D CB 0.407 41.373 40.800 0.277 0.000 0.911 176 D HN 0.171 nan 8.370 nan 0.000 0.528 177 R N 1.294 121.838 120.500 0.074 0.000 2.267 177 R HA 0.181 4.522 4.340 0.001 0.000 0.319 177 R C -1.796 174.462 176.300 -0.071 0.000 1.067 177 R CA -1.256 54.699 56.100 -0.242 0.000 0.936 177 R CB 1.210 30.967 30.300 -0.906 0.000 1.006 177 R HN -0.189 nan 8.270 nan 0.000 0.452 178 P HA -0.105 nan 4.420 nan 0.000 0.216 178 P C -0.616 176.718 177.300 0.056 0.000 1.153 178 P CA 1.233 64.369 63.100 0.060 0.000 0.848 178 P CB 0.306 32.026 31.700 0.032 0.000 0.787 179 D N -0.040 120.312 120.400 -0.080 0.000 2.414 179 D HA 0.316 4.957 4.640 0.001 0.000 0.232 179 D C -0.347 175.882 176.300 -0.118 0.000 1.070 179 D CA -0.246 53.725 54.000 -0.049 0.000 0.839 179 D CB 1.138 41.924 40.800 -0.023 0.000 1.079 179 D HN 0.026 nan 8.370 nan 0.000 0.521 180 I N 2.688 123.229 120.570 -0.049 0.000 2.382 180 I HA 0.202 4.372 4.170 0.001 0.000 0.285 180 I C 0.349 176.512 176.117 0.077 0.000 1.007 180 I CA -0.342 60.922 61.300 -0.061 0.000 1.142 180 I CB 1.733 39.618 38.000 -0.191 0.000 1.289 180 I HN 0.222 nan 8.210 nan 0.000 0.453 181 T N 1.583 116.162 114.554 0.041 0.000 2.865 181 T HA 0.963 5.313 4.350 0.001 0.000 0.294 181 T C -0.228 174.496 174.700 0.040 0.000 1.119 181 T CA -0.685 61.442 62.100 0.045 0.000 1.007 181 T CB 2.633 71.517 68.868 0.026 0.000 1.225 181 T HN 0.797 nan 8.240 nan 0.000 0.515 182 G N -0.583 108.231 108.800 0.024 0.000 2.393 182 G HA2 0.571 4.531 3.960 0.001 0.000 0.264 182 G HA3 0.571 4.531 3.960 0.001 0.000 0.264 182 G C 0.607 175.507 174.900 -0.001 0.000 1.221 182 G CA 0.029 45.141 45.100 0.019 0.000 0.912 182 G HN 1.148 nan 8.290 nan 0.000 0.483 183 A N -0.858 121.959 122.820 -0.005 0.000 2.066 183 A HA 0.351 4.672 4.320 0.001 0.000 0.218 183 A C 1.077 178.640 177.584 -0.035 0.000 1.157 183 A CA 2.171 54.199 52.037 -0.017 0.000 0.670 183 A CB -0.233 18.759 19.000 -0.014 0.000 0.804 183 A HN 0.595 nan 8.150 nan 0.000 0.453 184 E N 0.607 120.776 120.200 -0.052 0.000 2.081 184 E HA 0.292 4.642 4.350 0.001 0.000 0.281 184 E C -1.775 174.760 176.600 -0.109 0.000 0.986 184 E CA -2.688 53.658 56.400 -0.089 0.000 0.796 184 E CB 1.114 30.738 29.700 -0.126 0.000 1.085 184 E HN 0.164 nan 8.360 nan 0.000 0.398 185 P HA -0.032 nan 4.420 nan 0.000 0.225 185 P C -0.118 177.109 177.300 -0.122 0.000 1.156 185 P CA 0.680 63.728 63.100 -0.086 0.000 0.787 185 P CB 0.217 31.882 31.700 -0.059 0.000 0.802 186 T N -2.751 111.710 114.554 -0.155 0.000 3.327 186 T HA 0.476 4.827 4.350 0.001 0.000 0.373 186 T C -2.909 171.613 174.700 -0.297 0.000 1.589 186 T CA -2.343 59.643 62.100 -0.191 0.000 1.497 186 T CB 0.532 69.322 68.868 -0.130 0.000 1.032 186 T HN -0.134 nan 8.240 nan 0.000 0.640 187 P HA 0.123 nan 4.420 nan 0.000 0.269 187 P C 1.169 178.074 177.300 -0.658 0.000 1.217 187 P CA -0.254 62.356 63.100 -0.816 0.000 0.783 187 P CB 0.716 31.337 31.700 -1.798 0.000 0.898 188 S N 0.344 115.702 115.700 -0.571 0.000 2.461 188 S HA -0.006 4.465 4.470 0.001 0.000 0.228 188 S C 0.650 175.166 174.600 -0.140 0.000 1.005 188 S CA -0.195 57.843 58.200 -0.269 0.000 0.942 188 S CB -0.635 62.480 63.200 -0.141 0.000 0.776 188 S HN 0.588 nan 8.310 nan 0.000 0.514 189 W N 1.795 123.095 121.300 -0.001 0.000 2.237 189 W HA 0.569 5.229 4.660 0.000 0.000 0.335 189 W C 0.138 176.676 176.519 0.033 0.000 1.230 189 W CA -1.001 56.355 57.345 0.017 0.000 1.253 189 W CB 0.216 29.686 29.460 0.016 0.000 1.129 189 W HN 0.130 nan 8.180 nan 0.000 0.590 190 E N 1.716 122.153 120.200 0.395 0.000 2.229 190 E HA -0.019 4.331 4.350 0.001 0.000 0.283 190 E C -0.660 176.179 176.600 0.399 0.000 1.030 190 E CA -0.377 56.222 56.400 0.333 0.000 0.836 190 E CB 0.504 30.312 29.700 0.180 0.000 1.068 190 E HN 0.499 nan 8.360 nan 0.000 0.401 191 H N 4.543 123.794 119.070 0.301 0.000 2.723 191 H HA 0.234 4.791 4.556 0.001 0.000 0.294 191 H C -1.058 174.281 175.328 0.018 0.000 1.079 191 H CA -0.808 55.283 56.048 0.071 0.000 1.411 191 H CB 0.714 30.524 29.762 0.080 0.000 1.439 191 H HN 0.200 nan 8.280 nan 0.000 0.474 192 V N 7.597 127.516 119.914 0.008 0.000 2.350 192 V HA 0.026 4.146 4.120 0.001 0.000 0.276 192 V C 0.070 176.035 176.094 -0.214 0.000 1.028 192 V CA -0.710 61.510 62.300 -0.133 0.000 0.860 192 V CB 1.090 32.897 31.823 -0.026 0.000 0.990 192 V HN 0.579 nan 8.190 nan 0.000 0.453 193 L N 6.302 127.293 121.223 -0.388 0.000 2.361 193 L HA 0.385 4.726 4.340 0.001 0.000 0.278 193 L C -0.500 176.268 176.870 -0.170 0.000 1.113 193 L CA 0.359 55.024 54.840 -0.292 0.000 0.849 193 L CB 0.235 42.101 42.059 -0.322 0.000 1.155 193 L HN 0.547 nan 8.230 nan 0.000 0.452 194 F N 4.412 124.247 119.950 -0.191 0.000 2.420 194 F HA 0.324 4.851 4.527 0.001 0.000 0.352 194 F C 0.723 176.388 175.800 -0.226 0.000 1.108 194 F CA -0.225 57.627 58.000 -0.246 0.000 1.162 194 F CB 0.628 39.493 39.000 -0.225 0.000 1.118 194 F HN 0.567 nan 8.300 nan 0.000 0.510 195 T N 5.777 119.911 114.554 -0.701 0.000 2.928 195 T HA 0.497 4.848 4.350 0.001 0.000 0.305 195 T C -0.032 174.503 174.700 -0.275 0.000 1.035 195 T CA 0.278 62.104 62.100 -0.456 0.000 1.145 195 T CB 0.424 69.029 68.868 -0.439 0.000 0.963 195 T HN 0.766 nan 8.240 nan 0.000 0.545 196 A N 1.188 123.855 122.820 -0.254 0.000 2.594 196 A HA 0.540 4.861 4.320 0.001 0.000 0.291 196 A C 1.595 179.019 177.584 -0.267 0.000 1.105 196 A CA -0.585 51.323 52.037 -0.216 0.000 0.694 196 A CB 0.212 19.041 19.000 -0.285 0.000 1.291 196 A HN 1.069 nan 8.150 nan 0.000 0.410 197 C N -0.361 118.873 119.300 -0.111 0.000 2.391 197 C HA -0.202 4.258 4.460 0.001 0.000 0.276 197 C C 2.184 177.155 174.990 -0.031 0.000 1.217 197 C CA 2.103 61.099 59.018 -0.036 0.000 1.766 197 C CB -2.179 25.607 27.740 0.077 0.000 2.046 197 C HN 1.111 nan 8.230 nan 0.000 0.475 198 H N 2.392 121.488 119.070 0.043 0.000 2.524 198 H HA 0.086 4.642 4.556 0.001 0.000 0.282 198 H C 1.385 176.743 175.328 0.049 0.000 1.016 198 H CA 1.499 57.575 56.048 0.048 0.000 1.270 198 H CB -0.747 29.020 29.762 0.009 0.000 1.394 198 H HN 0.735 nan 8.280 nan 0.000 0.568 199 N N 0.391 118.920 118.700 -0.286 0.000 2.159 199 N HA -0.085 4.655 4.740 0.001 0.000 0.217 199 N C 1.281 176.709 175.510 -0.137 0.000 1.223 199 N CA 0.293 53.271 53.050 -0.121 0.000 0.896 199 N CB -0.165 38.236 38.487 -0.144 0.000 1.064 199 N HN 0.691 nan 8.380 nan 0.000 0.518 200 Q N -0.433 119.242 119.800 -0.208 0.000 2.291 200 Q HA -0.121 4.219 4.340 0.001 0.000 0.206 200 Q C 0.521 176.321 176.000 -0.332 0.000 0.976 200 Q CA 1.151 56.776 55.803 -0.297 0.000 0.875 200 Q CB -0.514 27.998 28.738 -0.377 0.000 0.927 200 Q HN 0.481 nan 8.270 nan 0.000 0.450 201 H N 0.019 119.076 119.070 -0.022 0.000 2.551 201 H HA 0.283 4.840 4.556 0.001 0.000 0.271 201 H C 0.201 175.525 175.328 -0.007 0.000 0.984 201 H CA -0.103 55.940 56.048 -0.009 0.000 1.164 201 H CB 0.431 30.194 29.762 0.002 0.000 1.437 201 H HN 0.189 nan 8.280 nan 0.000 0.550 202 L N 2.386 123.644 121.223 0.060 0.000 2.418 202 L HA 0.043 4.383 4.340 0.001 0.000 0.274 202 L C 0.875 177.754 176.870 0.015 0.000 1.135 202 L CA 0.177 55.041 54.840 0.040 0.000 0.870 202 L CB 0.755 42.827 42.059 0.022 0.000 1.154 202 L HN 0.090 nan 8.230 nan 0.000 0.462 203 Q N 4.195 124.009 119.800 0.023 0.000 2.295 203 Q HA 0.368 4.709 4.340 0.001 0.000 0.259 203 Q C -0.967 175.032 176.000 -0.002 0.000 0.976 203 Q CA -0.462 55.346 55.803 0.009 0.000 0.923 203 Q CB 0.852 29.599 28.738 0.015 0.000 1.185 203 Q HN 0.549 nan 8.270 nan 0.000 0.410 204 L N 2.893 124.106 121.223 -0.017 0.000 2.379 204 L HA 0.268 4.608 4.340 0.001 0.000 0.269 204 L C 0.338 177.199 176.870 -0.015 0.000 1.084 204 L CA -0.951 53.874 54.840 -0.025 0.000 0.802 204 L CB 1.168 43.194 42.059 -0.055 0.000 1.175 204 L HN 0.541 nan 8.230 nan 0.000 0.448 205 Q N 3.400 123.194 119.800 -0.010 0.000 2.281 205 Q HA 0.180 4.520 4.340 0.001 0.000 0.267 205 Q C -2.142 173.853 176.000 -0.008 0.000 1.053 205 Q CA -1.600 54.200 55.803 -0.004 0.000 0.905 205 Q CB 0.674 29.414 28.738 0.002 0.000 1.195 205 Q HN 0.242 nan 8.270 nan 0.000 0.398 206 P HA 0.027 nan 4.420 nan 0.000 0.266 206 P C -2.125 175.173 177.300 -0.003 0.000 1.195 206 P CA -0.861 62.235 63.100 -0.007 0.000 0.768 206 P CB 0.072 31.770 31.700 -0.004 0.000 0.838 207 P HA 0.229 nan 4.420 nan 0.000 0.254 207 P C 0.097 177.390 177.300 -0.011 0.000 1.620 207 P CA -0.242 62.856 63.100 -0.003 0.000 1.050 207 P CB 0.468 32.170 31.700 0.004 0.000 1.539 208 R N 0.868 121.355 120.500 -0.022 0.000 2.679 208 R HA 0.338 4.678 4.340 0.001 0.000 0.268 208 R C 0.494 176.752 176.300 -0.070 0.000 1.044 208 R CA 0.135 56.205 56.100 -0.051 0.000 1.105 208 R CB 0.571 30.831 30.300 -0.067 0.000 0.989 208 R HN 0.115 nan 8.270 nan 0.000 0.447 209 R N 1.142 121.580 120.500 -0.102 0.000 2.744 209 R HA 0.373 4.714 4.340 0.001 0.000 0.279 209 R C -0.878 175.311 176.300 -0.185 0.000 0.977 209 R CA -0.669 55.370 56.100 -0.103 0.000 0.906 209 R CB 1.501 31.764 30.300 -0.061 0.000 1.197 209 R HN 0.511 nan 8.270 nan 0.000 0.463 210 R N 2.249 122.605 120.500 -0.240 0.000 2.732 210 R HA 0.453 4.794 4.340 0.001 0.000 0.278 210 R C -1.270 174.764 176.300 -0.443 0.000 0.976 210 R CA -1.111 54.733 56.100 -0.426 0.000 0.963 210 R CB 1.580 31.448 30.300 -0.720 0.000 1.150 210 R HN 0.331 nan 8.270 nan 0.000 0.478 211 L N 2.105 123.057 121.223 -0.452 0.000 2.298 211 L HA 0.310 4.651 4.340 0.001 0.000 0.284 211 L C 0.168 176.609 176.870 -0.713 0.000 1.013 211 L CA -0.022 54.568 54.840 -0.416 0.000 0.824 211 L CB 1.066 42.977 42.059 -0.247 0.000 1.221 211 L HN 0.642 nan 8.230 nan 0.000 0.418 212 H N 1.544 120.368 119.070 -0.409 0.000 2.502 212 H HA 0.257 4.813 4.556 0.001 0.000 0.283 212 H C 0.397 175.350 175.328 -0.626 0.000 1.015 212 H CA 0.790 56.568 56.048 -0.451 0.000 1.298 212 H CB 0.224 29.834 29.762 -0.255 0.000 1.411 212 H HN 0.712 nan 8.280 nan 0.000 0.556 213 S N -2.939 112.430 115.700 -0.551 0.000 2.688 213 S HA -0.015 4.456 4.470 0.001 0.000 0.266 213 S C -0.691 173.833 174.600 -0.128 0.000 1.061 213 S CA -1.036 56.917 58.200 -0.412 0.000 0.844 213 S CB -0.441 62.711 63.200 -0.080 0.000 1.103 213 S HN 0.255 nan 8.310 nan 0.000 0.471 214 W N 0.649 122.128 121.300 0.298 0.000 2.699 214 W HA 0.292 4.953 4.660 0.001 0.000 0.249 214 W C 2.486 179.185 176.519 0.300 0.000 1.280 214 W CA 0.538 58.071 57.345 0.313 0.000 1.345 214 W CB -0.127 29.462 29.460 0.214 0.000 1.128 214 W HN 0.896 nan 8.180 nan 0.000 0.642 215 A N -0.300 122.736 122.820 0.360 0.000 2.014 215 A HA -0.112 4.209 4.320 0.001 0.000 0.218 215 A C 0.986 178.688 177.584 0.196 0.000 1.163 215 A CA 0.967 53.153 52.037 0.248 0.000 0.652 215 A CB -0.575 18.513 19.000 0.147 0.000 0.808 215 A HN 0.073 nan 8.150 nan 0.000 0.449 216 D N 0.263 120.764 120.400 0.169 0.000 2.354 216 D HA 0.057 4.697 4.640 0.001 0.000 0.238 216 D C -0.411 175.982 176.300 0.156 0.000 1.250 216 D CA -0.113 53.958 54.000 0.119 0.000 0.911 216 D CB 0.384 41.235 40.800 0.084 0.000 1.163 216 D HN 0.110 nan 8.370 nan 0.000 0.456 217 D N 2.104 122.545 120.400 0.068 0.000 2.551 217 D HA 0.003 4.643 4.640 0.001 0.000 0.223 217 D C 1.155 177.468 176.300 0.022 0.000 1.144 217 D CA -0.458 53.525 54.000 -0.029 0.000 1.025 217 D CB -0.368 40.403 40.800 -0.049 0.000 1.085 217 D HN 0.456 nan 8.370 nan 0.000 0.506 218 W N 2.857 124.229 121.300 0.120 0.000 2.402 218 W HA -0.098 4.563 4.660 0.001 0.000 0.286 218 W C 0.972 177.569 176.519 0.130 0.000 1.221 218 W CA 0.087 57.517 57.345 0.142 0.000 1.257 218 W CB -0.493 29.144 29.460 0.295 0.000 1.120 218 W HN 0.154 nan 8.180 nan 0.000 0.551 219 K N 1.184 121.287 120.400 -0.494 0.000 2.103 219 K HA -0.122 4.199 4.320 0.001 0.000 0.207 219 K C 2.604 179.149 176.600 -0.092 0.000 1.048 219 K CA 1.977 58.045 56.287 -0.365 0.000 0.930 219 K CB -0.543 31.593 32.500 -0.606 0.000 0.716 219 K HN 0.146 nan 8.250 nan 0.000 0.444 220 A N 1.659 124.427 122.820 -0.088 0.000 1.908 220 A HA -0.164 4.157 4.320 0.001 0.000 0.218 220 A C 2.134 179.737 177.584 0.032 0.000 1.181 220 A CA 1.333 53.355 52.037 -0.023 0.000 0.627 220 A CB -0.608 18.376 19.000 -0.027 0.000 0.818 220 A HN 0.181 nan 8.150 nan 0.000 0.445 221 I N -0.950 119.664 120.570 0.074 0.000 2.179 221 I HA -0.255 3.916 4.170 0.001 0.000 0.242 221 I C 2.312 178.500 176.117 0.119 0.000 1.088 221 I CA 1.041 62.400 61.300 0.099 0.000 1.357 221 I CB -0.409 37.666 38.000 0.126 0.000 1.051 221 I HN 0.229 nan 8.210 nan 0.000 0.409 222 L N 0.504 121.829 121.223 0.168 0.000 2.017 222 L HA -0.252 4.088 4.340 0.001 0.000 0.208 222 L C 2.102 179.039 176.870 0.113 0.000 1.073 222 L CA 1.878 56.821 54.840 0.172 0.000 0.745 222 L CB -0.890 41.320 42.059 0.251 0.000 0.894 222 L HN 0.202 nan 8.230 nan 0.000 0.432 223 D N -1.017 119.431 120.400 0.081 0.000 2.182 223 D HA -0.162 4.478 4.640 0.001 0.000 0.201 223 D C 2.356 178.685 176.300 0.047 0.000 0.986 223 D CA 1.476 55.507 54.000 0.052 0.000 0.847 223 D CB -0.204 40.609 40.800 0.023 0.000 0.942 223 D HN 0.433 nan 8.370 nan 0.000 0.467 224 S N -0.124 115.606 115.700 0.049 0.000 2.469 224 S HA -0.097 4.374 4.470 0.001 0.000 0.238 224 S C 1.510 176.140 174.600 0.049 0.000 0.998 224 S CA 0.692 58.918 58.200 0.042 0.000 0.957 224 S CB 0.036 63.260 63.200 0.040 0.000 0.764 224 S HN 0.031 nan 8.310 nan 0.000 0.514 225 K N 0.781 121.218 120.400 0.063 0.000 2.353 225 K HA 0.285 4.605 4.320 0.001 0.000 0.195 225 K C 0.463 177.100 176.600 0.061 0.000 1.031 225 K CA 0.027 56.354 56.287 0.067 0.000 1.079 225 K CB 0.183 32.734 32.500 0.086 0.000 0.857 225 K HN 0.472 nan 8.250 nan 0.000 0.535 226 R N 1.814 122.348 120.500 0.058 0.000 2.531 226 R HA 0.230 4.570 4.340 0.001 0.000 0.273 226 R C -1.811 174.513 176.300 0.040 0.000 1.070 226 R CA -1.412 54.719 56.100 0.052 0.000 1.112 226 R CB -0.404 29.927 30.300 0.053 0.000 1.049 226 R HN -0.067 nan 8.270 nan 0.000 0.508 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.117 63.100 0.029 0.000 0.800 227 P CB 0.000 31.717 31.700 0.028 0.000 0.726