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 3bqa_1_A DATA FIRST_RESID 43 DATA SEQUENCE SFDKTTFRLL RGESNLFYTL AKWENNKLHV ELPENIDKQS PTMTLIYDEN DATA SEQUENCE GQLLWAQRDV PWLMKMIQPD WLKSNGFHEI EADVNDTSLL LSGDHSIQQQ DATA SEQUENCE LQEVRQNNNN AQMTHSVAVN VYPATSRMPK LTIVVVDTIP VELKSS 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.430 174.600 -0.284 0.000 1.055 43 S CA 0.000 58.115 58.200 -0.141 0.000 1.107 43 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 44 F N 2.125 121.915 119.950 -0.267 0.000 2.379 44 F HA 0.623 5.151 4.527 0.001 0.000 0.332 44 F C 0.699 176.169 175.800 -0.550 0.000 1.096 44 F CA 0.212 57.897 58.000 -0.525 0.000 1.105 44 F CB 1.147 39.605 39.000 -0.902 0.000 1.189 44 F HN 0.840 nan 8.300 nan 0.000 0.515 45 D N 0.054 120.204 120.400 -0.416 0.000 2.477 45 D HA 0.308 4.949 4.640 0.002 0.000 0.234 45 D C 0.131 176.236 176.300 -0.325 0.000 1.048 45 D CA -0.901 52.931 54.000 -0.281 0.000 0.959 45 D CB 1.175 41.884 40.800 -0.151 0.000 1.408 45 D HN 0.348 nan 8.370 nan 0.000 0.496 46 K N -0.483 119.879 120.400 -0.065 0.000 2.103 46 K HA -0.123 4.198 4.320 0.002 0.000 0.207 46 K C 1.653 178.308 176.600 0.090 0.000 1.048 46 K CA 1.786 58.145 56.287 0.120 0.000 0.930 46 K CB -0.354 32.217 32.500 0.118 0.000 0.716 46 K HN 0.469 nan 8.250 nan 0.000 0.444 47 T N 0.620 115.186 114.554 0.020 0.000 2.746 47 T HA -0.130 4.221 4.350 0.002 0.000 0.267 47 T C 1.930 176.658 174.700 0.047 0.000 1.039 47 T CA 1.796 63.917 62.100 0.036 0.000 1.142 47 T CB -0.309 68.566 68.868 0.011 0.000 0.866 47 T HN 0.281 nan 8.240 nan 0.000 0.444 48 T N 1.432 115.972 114.554 -0.023 0.000 2.821 48 T HA 0.035 4.386 4.350 0.002 0.000 0.267 48 T C 1.615 176.408 174.700 0.156 0.000 1.046 48 T CA 0.904 63.011 62.100 0.012 0.000 1.139 48 T CB -0.535 68.273 68.868 -0.100 0.000 0.871 48 T HN 0.398 nan 8.240 nan 0.000 0.454 49 F N 1.380 121.409 119.950 0.131 0.000 2.095 49 F HA -0.145 4.383 4.527 0.001 0.000 0.298 49 F C 2.781 178.663 175.800 0.136 0.000 1.104 49 F CA 0.938 59.003 58.000 0.109 0.000 1.232 49 F CB -0.151 38.828 39.000 -0.034 0.000 0.987 49 F HN 0.011 nan 8.300 nan 0.000 0.475 50 R N -0.234 120.445 120.500 0.298 0.000 2.075 50 R HA -0.144 4.197 4.340 0.002 0.000 0.232 50 R C 2.068 178.480 176.300 0.188 0.000 1.126 50 R CA 1.139 57.361 56.100 0.204 0.000 0.963 50 R CB -0.694 29.694 30.300 0.146 0.000 0.858 50 R HN 0.233 nan 8.270 nan 0.000 0.435 51 L N 1.339 122.668 121.223 0.176 0.000 1.994 51 L HA -0.148 4.192 4.340 0.002 0.000 0.208 51 L C 1.940 178.932 176.870 0.203 0.000 1.071 51 L CA 1.727 56.665 54.840 0.164 0.000 0.745 51 L CB -0.491 41.650 42.059 0.135 0.000 0.892 51 L HN 0.117 nan 8.230 nan 0.000 0.431 52 L N -0.718 120.654 121.223 0.248 0.000 2.017 52 L HA -0.202 4.139 4.340 0.002 0.000 0.208 52 L C 2.829 179.860 176.870 0.268 0.000 1.073 52 L CA 1.733 56.740 54.840 0.279 0.000 0.745 52 L CB -0.653 41.629 42.059 0.370 0.000 0.894 52 L HN 0.327 nan 8.230 nan 0.000 0.432 53 R N 0.342 121.004 120.500 0.271 0.000 2.092 53 R HA -0.118 4.223 4.340 0.002 0.000 0.231 53 R C 2.274 178.697 176.300 0.204 0.000 1.119 53 R CA 1.349 57.580 56.100 0.218 0.000 0.970 53 R CB -0.398 30.014 30.300 0.187 0.000 0.864 53 R HN 0.376 nan 8.270 nan 0.000 0.440 54 G N 0.667 109.581 108.800 0.190 0.000 2.418 54 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 54 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 54 G C 1.185 176.203 174.900 0.196 0.000 1.158 54 G CA 0.438 45.639 45.100 0.168 0.000 0.771 54 G HN 0.285 nan 8.290 nan 0.000 0.545 55 E N 0.659 120.999 120.200 0.234 0.000 2.106 55 E HA -0.098 4.253 4.350 0.002 0.000 0.192 55 E C 2.744 179.579 176.600 0.391 0.000 0.984 55 E CA 0.962 57.552 56.400 0.317 0.000 0.806 55 E CB -0.430 29.464 29.700 0.322 0.000 0.750 55 E HN 0.370 nan 8.360 nan 0.000 0.458 56 S N 1.074 116.970 115.700 0.327 0.000 2.359 56 S HA -0.145 4.326 4.470 0.002 0.000 0.224 56 S C 1.669 176.484 174.600 0.358 0.000 1.035 56 S CA 1.264 59.677 58.200 0.356 0.000 1.018 56 S CB -0.066 63.336 63.200 0.336 0.000 0.876 56 S HN 0.186 nan 8.310 nan 0.000 0.448 57 N N 1.426 120.311 118.700 0.310 0.000 2.188 57 N HA -0.048 4.693 4.740 0.002 0.000 0.184 57 N C 1.669 177.288 175.510 0.182 0.000 1.018 57 N CA 1.055 54.268 53.050 0.271 0.000 0.858 57 N CB -0.789 37.829 38.487 0.219 0.000 0.989 57 N HN 0.411 nan 8.380 nan 0.000 0.426 58 L N 0.120 121.425 121.223 0.137 0.000 1.989 58 L HA -0.048 4.293 4.340 0.002 0.000 0.211 58 L C 1.778 178.560 176.870 -0.146 0.000 1.071 58 L CA 1.651 56.476 54.840 -0.025 0.000 0.749 58 L CB -0.871 41.141 42.059 -0.078 0.000 0.890 58 L HN -0.041 nan 8.230 nan 0.000 0.431 59 F N -1.897 118.081 119.950 0.047 0.000 2.325 59 F HA -0.138 4.390 4.527 0.002 0.000 0.299 59 F C 2.296 178.049 175.800 -0.078 0.000 1.090 59 F CA 1.520 59.506 58.000 -0.023 0.000 1.392 59 F CB -0.649 38.370 39.000 0.033 0.000 1.053 59 F HN 0.183 nan 8.300 nan 0.000 0.521 60 Y N 0.901 121.172 120.300 -0.049 0.000 2.242 60 Y HA -0.218 4.333 4.550 0.001 0.000 0.291 60 Y C 2.411 178.209 175.900 -0.169 0.000 1.137 60 Y CA 1.988 59.937 58.100 -0.253 0.000 1.181 60 Y CB -0.883 37.212 38.460 -0.608 0.000 0.989 60 Y HN -0.069 nan 8.280 nan 0.000 0.527 61 T N 0.978 115.462 114.554 -0.117 0.000 2.857 61 T HA -0.114 4.237 4.350 0.002 0.000 0.266 61 T C 2.026 176.603 174.700 -0.206 0.000 1.048 61 T CA 1.538 63.543 62.100 -0.158 0.000 1.139 61 T CB -0.368 68.470 68.868 -0.049 0.000 0.874 61 T HN 0.288 nan 8.240 nan 0.000 0.455 62 L N 0.608 121.700 121.223 -0.217 0.000 2.109 62 L HA 0.150 4.491 4.340 0.002 0.000 0.207 62 L C 1.679 178.416 176.870 -0.222 0.000 1.086 62 L CA 0.027 54.727 54.840 -0.233 0.000 0.760 62 L CB -0.664 41.200 42.059 -0.324 0.000 0.910 62 L HN 0.183 nan 8.230 nan 0.000 0.437 63 A N 1.360 124.035 122.820 -0.242 0.000 2.466 63 A HA 0.286 4.607 4.320 0.002 0.000 0.238 63 A C 0.088 177.561 177.584 -0.184 0.000 1.074 63 A CA 0.144 52.048 52.037 -0.221 0.000 0.774 63 A CB 0.133 19.007 19.000 -0.210 0.000 1.015 63 A HN 0.383 nan 8.150 nan 0.000 0.498 64 K N 1.409 121.760 120.400 -0.081 0.000 2.527 64 K HA 0.428 4.749 4.320 0.002 0.000 0.260 64 K C -1.441 175.232 176.600 0.122 0.000 0.937 64 K CA -0.701 55.571 56.287 -0.024 0.000 0.826 64 K CB 1.534 33.993 32.500 -0.067 0.000 1.359 64 K HN 0.763 nan 8.250 nan 0.000 0.434 65 W N 4.614 125.881 121.300 -0.057 0.000 2.429 65 W HA 0.303 4.963 4.660 0.001 0.000 0.314 65 W C -1.318 175.196 176.519 -0.008 0.000 1.062 65 W CA -0.221 57.127 57.345 0.005 0.000 1.211 65 W CB 1.490 30.946 29.460 -0.007 0.000 1.305 65 W HN 0.946 nan 8.180 nan 0.000 0.476 66 E N 4.899 124.980 120.200 -0.198 0.000 2.335 66 E HA 0.206 4.557 4.350 0.002 0.000 0.280 66 E C -0.346 176.110 176.600 -0.240 0.000 0.918 66 E CA -0.715 55.578 56.400 -0.178 0.000 0.765 66 E CB 0.907 30.456 29.700 -0.252 0.000 1.218 66 E HN 0.422 nan 8.360 nan 0.000 0.425 67 N N 2.431 121.046 118.700 -0.142 0.000 2.725 67 N HA -0.263 4.478 4.740 0.002 0.000 0.251 67 N C -0.271 175.123 175.510 -0.193 0.000 1.031 67 N CA 1.476 54.459 53.050 -0.111 0.000 0.720 67 N CB -1.559 36.880 38.487 -0.080 0.000 0.930 67 N HN 0.973 nan 8.380 nan 0.000 0.543 68 N N -1.522 117.013 118.700 -0.275 0.000 2.741 68 N HA -0.240 4.501 4.740 0.002 0.000 0.250 68 N C -1.314 173.697 175.510 -0.831 0.000 1.115 68 N CA 1.888 54.753 53.050 -0.308 0.000 0.724 68 N CB -0.395 38.089 38.487 -0.006 0.000 1.090 68 N HN 0.699 nan 8.380 nan 0.000 0.558 69 K N -0.512 119.128 120.400 -1.267 0.000 2.527 69 K HA 0.449 4.770 4.320 0.002 0.000 0.260 69 K C -1.124 174.897 176.600 -0.964 0.000 0.937 69 K CA -1.004 54.661 56.287 -1.037 0.000 0.826 69 K CB 1.804 34.015 32.500 -0.481 0.000 1.359 69 K HN 0.028 nan 8.250 nan 0.000 0.434 70 L N 2.360 123.222 121.223 -0.602 0.000 2.331 70 L HA 0.280 4.621 4.340 0.002 0.000 0.278 70 L C -1.144 175.588 176.870 -0.230 0.000 1.106 70 L CA 0.393 55.162 54.840 -0.119 0.000 0.824 70 L CB 0.145 42.273 42.059 0.116 0.000 1.142 70 L HN 0.524 nan 8.230 nan 0.000 0.443 71 H N 3.340 122.318 119.070 -0.153 0.000 2.589 71 H HA 0.539 5.096 4.556 0.002 0.000 0.335 71 H C -0.895 174.291 175.328 -0.236 0.000 1.019 71 H CA -0.569 55.379 56.048 -0.168 0.000 1.213 71 H CB 1.741 31.417 29.762 -0.142 0.000 1.472 71 H HN 0.337 nan 8.280 nan 0.000 0.508 72 V N 3.714 123.468 119.914 -0.266 0.000 2.235 72 V HA 0.134 4.255 4.120 0.002 0.000 0.266 72 V C 0.055 176.015 176.094 -0.225 0.000 1.055 72 V CA -0.688 61.344 62.300 -0.447 0.000 0.844 72 V CB 0.307 31.381 31.823 -1.247 0.000 1.097 72 V HN 0.798 nan 8.190 nan 0.000 0.453 73 E N 3.907 124.043 120.200 -0.107 0.000 1.985 73 E HA 0.202 4.553 4.350 0.002 0.000 0.268 73 E C -0.449 176.133 176.600 -0.030 0.000 1.219 73 E CA 0.006 56.386 56.400 -0.034 0.000 0.942 73 E CB 0.797 30.481 29.700 -0.026 0.000 1.045 73 E HN 0.460 nan 8.360 nan 0.000 0.413 74 L N 6.347 127.593 121.223 0.039 0.000 2.277 74 L HA 0.346 4.687 4.340 0.002 0.000 0.284 74 L C -1.995 174.930 176.870 0.090 0.000 1.028 74 L CA -1.987 52.904 54.840 0.086 0.000 0.835 74 L CB 0.910 43.122 42.059 0.256 0.000 1.215 74 L HN 0.330 nan 8.230 nan 0.000 0.425 75 P HA 0.075 nan 4.420 nan 0.000 0.274 75 P C 0.406 177.746 177.300 0.067 0.000 1.231 75 P CA -0.338 62.789 63.100 0.045 0.000 0.790 75 P CB 0.800 32.511 31.700 0.018 0.000 0.951 76 E N 3.189 123.427 120.200 0.062 0.000 2.085 76 E HA -0.265 4.086 4.350 0.002 0.000 0.194 76 E C 0.938 177.579 176.600 0.067 0.000 0.994 76 E CA 1.943 58.384 56.400 0.069 0.000 0.801 76 E CB -1.052 28.681 29.700 0.055 0.000 0.743 76 E HN 0.529 nan 8.360 nan 0.000 0.453 77 N N 1.724 120.454 118.700 0.050 0.000 2.364 77 N HA -0.160 4.581 4.740 0.002 0.000 0.183 77 N C 2.114 177.655 175.510 0.051 0.000 1.022 77 N CA 1.422 54.499 53.050 0.045 0.000 0.883 77 N CB -0.752 37.753 38.487 0.030 0.000 0.965 77 N HN 0.502 nan 8.380 nan 0.000 0.438 78 I N -0.472 120.129 120.570 0.052 0.000 2.703 78 I HA -0.082 4.089 4.170 0.002 0.000 0.259 78 I C 1.622 177.813 176.117 0.123 0.000 1.151 78 I CA 0.908 62.238 61.300 0.050 0.000 1.470 78 I CB -0.141 37.852 38.000 -0.012 0.000 1.112 78 I HN -0.136 nan 8.210 nan 0.000 0.437 79 D N 1.625 122.118 120.400 0.155 0.000 2.123 79 D HA -0.300 4.341 4.640 0.002 0.000 0.196 79 D C 2.102 178.504 176.300 0.171 0.000 0.992 79 D CA 1.506 55.637 54.000 0.219 0.000 0.833 79 D CB -0.077 40.833 40.800 0.184 0.000 0.954 79 D HN 0.341 nan 8.370 nan 0.000 0.455 80 K N -0.058 120.415 120.400 0.121 0.000 2.393 80 K HA -0.009 4.312 4.320 0.002 0.000 0.193 80 K C 1.942 178.600 176.600 0.096 0.000 1.026 80 K CA -0.037 56.309 56.287 0.099 0.000 1.064 80 K CB 0.068 32.615 32.500 0.078 0.000 0.833 80 K HN 0.128 nan 8.250 nan 0.000 0.521 81 Q N 0.393 120.254 119.800 0.101 0.000 2.077 81 Q HA -0.128 4.213 4.340 0.002 0.000 0.206 81 Q C 0.156 176.215 176.000 0.098 0.000 0.989 81 Q CA 1.396 57.252 55.803 0.088 0.000 0.853 81 Q CB 0.050 28.836 28.738 0.080 0.000 0.907 81 Q HN 0.162 nan 8.270 nan 0.000 0.418 82 S N -1.047 114.730 115.700 0.128 0.000 2.532 82 S HA 0.348 4.819 4.470 0.002 0.000 0.301 82 S C -2.006 172.667 174.600 0.121 0.000 1.083 82 S CA -1.697 56.580 58.200 0.129 0.000 1.025 82 S CB 1.662 64.959 63.200 0.161 0.000 1.056 82 S HN 0.148 nan 8.310 nan 0.000 0.494 83 P HA -0.001 nan 4.420 nan 0.000 0.219 83 P C 0.744 178.099 177.300 0.092 0.000 1.150 83 P CA 0.761 63.917 63.100 0.092 0.000 0.814 83 P CB -0.940 30.811 31.700 0.086 0.000 0.787 84 T N -1.227 113.390 114.554 0.107 0.000 2.785 84 T HA 0.093 4.444 4.350 0.002 0.000 0.341 84 T C 0.442 175.176 174.700 0.057 0.000 1.093 84 T CA -0.096 62.063 62.100 0.099 0.000 1.103 84 T CB 0.094 69.041 68.868 0.133 0.000 1.011 84 T HN -0.075 nan 8.240 nan 0.000 0.549 85 M N 1.948 121.557 119.600 0.014 0.000 2.197 85 M HA 0.338 4.819 4.480 0.002 0.000 0.301 85 M C -1.113 175.129 176.300 -0.096 0.000 0.987 85 M CA -0.340 54.918 55.300 -0.069 0.000 0.921 85 M CB 1.845 34.389 32.600 -0.094 0.000 1.569 85 M HN 0.938 nan 8.290 nan 0.000 0.431 86 T N 6.060 120.487 114.554 -0.211 0.000 2.824 86 T HA 0.740 5.091 4.350 0.002 0.000 0.280 86 T C -0.397 174.209 174.700 -0.157 0.000 0.995 86 T CA -0.443 61.540 62.100 -0.196 0.000 1.009 86 T CB 1.165 69.745 68.868 -0.479 0.000 0.955 86 T HN 0.599 nan 8.240 nan 0.000 0.452 87 L N 3.689 124.895 121.223 -0.027 0.000 2.365 87 L HA 0.666 5.007 4.340 0.002 0.000 0.273 87 L C -0.710 176.200 176.870 0.067 0.000 1.000 87 L CA -0.943 53.860 54.840 -0.060 0.000 0.819 87 L CB 1.862 43.891 42.059 -0.050 0.000 1.284 87 L HN 0.492 nan 8.230 nan 0.000 0.418 88 I N 2.178 122.750 120.570 0.004 0.000 2.436 88 I HA 0.424 4.595 4.170 0.002 0.000 0.289 88 I C -1.167 174.929 176.117 -0.035 0.000 1.010 88 I CA -0.557 60.820 61.300 0.128 0.000 1.098 88 I CB 1.660 39.800 38.000 0.234 0.000 1.266 88 I HN 0.404 nan 8.210 nan 0.000 0.434 89 Y N 3.021 123.404 120.300 0.139 0.000 2.549 89 Y HA 0.374 4.924 4.550 0.001 0.000 0.339 89 Y C 0.174 176.142 175.900 0.113 0.000 1.053 89 Y CA -1.027 57.140 58.100 0.111 0.000 1.105 89 Y CB 1.132 39.639 38.460 0.078 0.000 1.258 89 Y HN 0.594 nan 8.280 nan 0.000 0.478 90 D N -0.808 119.749 120.400 0.261 0.000 2.478 90 D HA 0.039 4.680 4.640 0.002 0.000 0.269 90 D C 0.817 177.195 176.300 0.130 0.000 1.232 90 D CA -0.436 53.666 54.000 0.169 0.000 1.059 90 D CB 0.299 41.189 40.800 0.151 0.000 1.104 90 D HN 0.740 nan 8.370 nan 0.000 0.566 91 E N -0.780 119.462 120.200 0.070 0.000 2.333 91 E HA -0.194 4.157 4.350 0.002 0.000 0.198 91 E C 0.292 176.918 176.600 0.043 0.000 1.007 91 E CA 0.634 57.061 56.400 0.045 0.000 0.845 91 E CB -0.469 29.239 29.700 0.013 0.000 0.766 91 E HN 0.308 nan 8.360 nan 0.000 0.507 92 N N 0.514 119.249 118.700 0.058 0.000 2.270 92 N HA 0.074 4.815 4.740 0.002 0.000 0.198 92 N C 0.836 176.377 175.510 0.051 0.000 1.117 92 N CA 0.764 53.842 53.050 0.047 0.000 0.845 92 N CB 1.232 39.749 38.487 0.050 0.000 0.980 92 N HN 0.421 nan 8.380 nan 0.000 0.486 93 G N 0.809 109.653 108.800 0.073 0.000 2.148 93 G HA2 -0.237 3.724 3.960 0.002 0.000 0.254 93 G HA3 -0.237 3.724 3.960 0.002 0.000 0.254 93 G C -0.160 174.852 174.900 0.186 0.000 0.981 93 G CA -0.102 45.031 45.100 0.054 0.000 0.670 93 G HN 0.208 nan 8.290 nan 0.000 0.528 94 Q N -0.429 119.501 119.800 0.215 0.000 2.243 94 Q HA 0.578 4.919 4.340 0.002 0.000 0.252 94 Q C 0.393 176.544 176.000 0.253 0.000 0.909 94 Q CA -0.965 54.965 55.803 0.212 0.000 0.922 94 Q CB 1.881 30.694 28.738 0.124 0.000 1.215 94 Q HN 0.431 nan 8.270 nan 0.000 0.427 95 L N 3.125 124.434 121.223 0.143 0.000 2.462 95 L HA -0.004 4.337 4.340 0.002 0.000 0.272 95 L C 0.335 177.159 176.870 -0.076 0.000 1.166 95 L CA 0.783 55.504 54.840 -0.197 0.000 0.880 95 L CB 0.135 42.020 42.059 -0.290 0.000 1.142 95 L HN 0.724 nan 8.230 nan 0.000 0.473 96 L N 4.133 125.325 121.223 -0.052 0.000 2.500 96 L HA 0.267 4.608 4.340 0.002 0.000 0.219 96 L C -0.465 176.488 176.870 0.138 0.000 1.057 96 L CA -0.216 54.669 54.840 0.075 0.000 0.854 96 L CB 0.197 42.356 42.059 0.166 0.000 1.078 96 L HN 0.677 nan 8.230 nan 0.000 0.480 97 W N -0.015 121.190 121.300 -0.158 0.000 3.707 97 W HA 0.583 5.243 4.660 0.001 0.000 0.294 97 W C -1.749 174.652 176.519 -0.197 0.000 1.248 97 W CA -0.741 56.520 57.345 -0.140 0.000 1.217 97 W CB 1.221 30.635 29.460 -0.077 0.000 1.306 97 W HN -0.219 nan 8.180 nan 0.000 0.532 98 A N 4.166 126.412 122.820 -0.957 0.000 2.356 98 A HA 0.337 4.658 4.320 0.002 0.000 0.310 98 A C 0.440 177.112 177.584 -1.520 0.000 1.075 98 A CA -0.377 51.094 52.037 -0.943 0.000 0.746 98 A CB 2.089 20.747 19.000 -0.569 0.000 1.221 98 A HN 0.870 nan 8.150 nan 0.000 0.443 99 Q N 0.918 119.938 119.800 -1.301 0.000 2.170 99 Q HA -0.072 4.269 4.340 0.002 0.000 0.203 99 Q C 0.742 176.434 176.000 -0.514 0.000 0.976 99 Q CA 1.559 56.785 55.803 -0.963 0.000 0.858 99 Q CB 0.107 28.574 28.738 -0.451 0.000 0.907 99 Q HN 0.674 nan 8.270 nan 0.000 0.433 100 R N -0.335 119.906 120.500 -0.432 0.000 2.680 100 R HA 0.171 4.512 4.340 0.002 0.000 0.269 100 R C -2.130 174.003 176.300 -0.279 0.000 1.026 100 R CA -0.561 55.374 56.100 -0.275 0.000 0.889 100 R CB 1.581 31.777 30.300 -0.174 0.000 1.241 100 R HN -0.013 nan 8.270 nan 0.000 0.463 101 D N 2.405 122.675 120.400 -0.215 0.000 2.373 101 D HA 0.335 4.976 4.640 0.002 0.000 0.227 101 D C -1.395 174.810 176.300 -0.158 0.000 1.091 101 D CA -0.285 53.597 54.000 -0.196 0.000 0.840 101 D CB 1.536 42.237 40.800 -0.165 0.000 1.060 101 D HN 0.188 nan 8.370 nan 0.000 0.502 102 V N 7.159 126.954 119.914 -0.199 0.000 2.385 102 V HA 0.242 4.363 4.120 0.002 0.000 0.277 102 V C -1.560 174.378 176.094 -0.259 0.000 1.012 102 V CA -1.336 60.837 62.300 -0.212 0.000 0.832 102 V CB 1.517 33.151 31.823 -0.316 0.000 1.028 102 V HN 0.492 nan 8.190 nan 0.000 0.436 103 P HA -0.177 nan 4.420 nan 0.000 0.216 103 P C 1.701 178.970 177.300 -0.052 0.000 1.154 103 P CA 1.809 64.864 63.100 -0.075 0.000 0.865 103 P CB 0.062 31.760 31.700 -0.003 0.000 0.789 104 W N -0.143 121.132 121.300 -0.041 0.000 2.363 104 W HA -0.099 4.561 4.660 0.002 0.000 0.296 104 W C 1.411 177.907 176.519 -0.037 0.000 1.212 104 W CA 0.500 57.823 57.345 -0.036 0.000 1.260 104 W CB -1.493 27.946 29.460 -0.034 0.000 1.131 104 W HN -0.094 nan 8.180 nan 0.000 0.530 105 L N 1.584 122.066 121.223 -1.235 0.000 2.056 105 L HA -0.183 4.158 4.340 0.002 0.000 0.207 105 L C 2.441 179.033 176.870 -0.463 0.000 1.078 105 L CA 1.840 55.950 54.840 -1.217 0.000 0.749 105 L CB -0.920 40.330 42.059 -1.349 0.000 0.901 105 L HN -0.044 nan 8.230 nan 0.000 0.433 106 M N 0.178 119.579 119.600 -0.331 0.000 2.149 106 M HA -0.225 4.256 4.480 0.002 0.000 0.261 106 M C 2.042 178.280 176.300 -0.104 0.000 1.064 106 M CA 1.531 56.736 55.300 -0.158 0.000 1.102 106 M CB -1.119 31.405 32.600 -0.126 0.000 1.369 106 M HN 0.257 nan 8.290 nan 0.000 0.408 107 K N -0.715 119.632 120.400 -0.089 0.000 2.283 107 K HA -0.033 4.288 4.320 0.002 0.000 0.202 107 K C 1.719 178.276 176.600 -0.072 0.000 1.048 107 K CA 0.747 57.003 56.287 -0.051 0.000 0.948 107 K CB -0.020 32.484 32.500 0.007 0.000 0.742 107 K HN 0.256 nan 8.250 nan 0.000 0.458 108 M N 0.384 119.942 119.600 -0.069 0.000 2.541 108 M HA 0.107 4.588 4.480 0.002 0.000 0.252 108 M C 0.642 176.821 176.300 -0.201 0.000 1.125 108 M CA 0.548 55.807 55.300 -0.067 0.000 1.091 108 M CB -0.087 32.562 32.600 0.081 0.000 1.420 108 M HN -0.022 nan 8.290 nan 0.000 0.486 109 I N 2.040 122.501 120.570 -0.181 0.000 2.329 109 I HA 0.032 4.203 4.170 0.002 0.000 0.295 109 I C 0.257 176.108 176.117 -0.444 0.000 1.109 109 I CA -0.186 60.989 61.300 -0.208 0.000 1.297 109 I CB 0.049 38.031 38.000 -0.031 0.000 1.433 109 I HN 0.170 nan 8.210 nan 0.000 0.509 110 Q N 7.600 126.821 119.800 -0.966 0.000 2.337 110 Q HA 0.062 4.402 4.340 0.002 0.000 0.270 110 Q C -1.554 174.114 176.000 -0.553 0.000 1.002 110 Q CA -1.436 53.826 55.803 -0.902 0.000 0.888 110 Q CB 0.501 28.353 28.738 -1.477 0.000 1.222 110 Q HN 0.375 nan 8.270 nan 0.000 0.400 111 P HA -0.234 nan 4.420 nan 0.000 0.216 111 P C 0.387 177.584 177.300 -0.171 0.000 1.153 111 P CA 1.622 64.583 63.100 -0.232 0.000 0.858 111 P CB 0.093 31.698 31.700 -0.159 0.000 0.789 112 D N -2.851 117.455 120.400 -0.157 0.000 2.378 112 D HA -0.166 4.475 4.640 0.002 0.000 0.222 112 D C 1.032 177.410 176.300 0.131 0.000 0.980 112 D CA 0.529 54.514 54.000 -0.024 0.000 0.907 112 D CB -1.177 39.625 40.800 0.003 0.000 0.899 112 D HN 0.213 nan 8.370 nan 0.000 0.527 113 W N 0.380 121.586 121.300 -0.156 0.000 3.003 113 W HA 0.328 4.989 4.660 0.002 0.000 0.257 113 W C 1.235 177.667 176.519 -0.146 0.000 1.308 113 W CA -0.254 56.977 57.345 -0.190 0.000 1.529 113 W CB -0.324 28.854 29.460 -0.469 0.000 1.115 113 W HN 0.076 nan 8.180 nan 0.000 0.659 114 L N -0.031 121.207 121.223 0.024 0.000 2.591 114 L HA 0.071 4.412 4.340 0.002 0.000 0.228 114 L C 1.799 178.653 176.870 -0.027 0.000 1.133 114 L CA 0.542 55.340 54.840 -0.069 0.000 0.880 114 L CB -0.377 41.530 42.059 -0.253 0.000 1.033 114 L HN -0.167 nan 8.230 nan 0.000 0.450 115 K N -0.847 119.556 120.400 0.005 0.000 2.262 115 K HA 0.118 4.439 4.320 0.002 0.000 0.200 115 K C 0.809 177.404 176.600 -0.009 0.000 1.049 115 K CA 0.232 56.519 56.287 0.000 0.000 0.979 115 K CB 0.452 32.956 32.500 0.007 0.000 0.773 115 K HN 0.066 nan 8.250 nan 0.000 0.474 116 S N -0.032 115.662 115.700 -0.010 0.000 2.607 116 S HA 0.266 4.737 4.470 0.002 0.000 0.273 116 S C -1.474 173.076 174.600 -0.084 0.000 1.148 116 S CA -1.037 57.134 58.200 -0.048 0.000 0.833 116 S CB 0.875 64.049 63.200 -0.043 0.000 1.130 116 S HN 0.067 nan 8.310 nan 0.000 0.470 117 N N 1.202 119.814 118.700 -0.146 0.000 2.407 117 N HA 0.422 5.163 4.740 0.002 0.000 0.250 117 N C 0.273 175.607 175.510 -0.294 0.000 1.236 117 N CA 0.869 53.775 53.050 -0.241 0.000 0.879 117 N CB 0.708 39.033 38.487 -0.269 0.000 1.088 117 N HN 0.853 nan 8.380 nan 0.000 0.450 118 G N -0.008 108.498 108.800 -0.489 0.000 2.489 118 G HA2 0.619 4.580 3.960 0.002 0.000 0.305 118 G HA3 0.619 4.580 3.960 0.002 0.000 0.305 118 G C -1.941 172.311 174.900 -1.080 0.000 1.311 118 G CA -0.700 44.029 45.100 -0.618 0.000 0.813 118 G HN 0.320 nan 8.290 nan 0.000 0.480 119 F N -0.587 118.954 119.950 -0.682 0.000 2.591 119 F HA 0.722 5.250 4.527 0.002 0.000 0.309 119 F C -0.236 175.036 175.800 -0.880 0.000 1.098 119 F CA -0.573 57.068 58.000 -0.599 0.000 0.937 119 F CB 2.915 41.432 39.000 -0.805 0.000 1.250 119 F HN 0.544 nan 8.300 nan 0.000 0.447 120 H N -0.507 118.647 119.070 0.141 0.000 3.046 120 H HA 0.473 5.030 4.556 0.002 0.000 0.361 120 H C -1.508 173.928 175.328 0.180 0.000 1.235 120 H CA -1.057 54.931 56.048 -0.100 0.000 1.146 120 H CB 2.112 31.325 29.762 -0.916 0.000 1.859 120 H HN 0.470 nan 8.280 nan 0.000 0.548 121 E N 1.554 121.898 120.200 0.239 0.000 2.222 121 E HA 0.487 4.838 4.350 0.002 0.000 0.267 121 E C -0.786 175.964 176.600 0.250 0.000 0.884 121 E CA -0.610 55.903 56.400 0.188 0.000 0.764 121 E CB 2.600 32.357 29.700 0.096 0.000 1.169 121 E HN 0.334 nan 8.360 nan 0.000 0.413 122 I N 2.468 123.206 120.570 0.280 0.000 2.389 122 I HA 0.216 4.387 4.170 0.002 0.000 0.288 122 I C -0.025 176.274 176.117 0.303 0.000 0.999 122 I CA -0.516 60.987 61.300 0.338 0.000 1.129 122 I CB 1.611 39.846 38.000 0.391 0.000 1.288 122 I HN 0.344 nan 8.210 nan 0.000 0.444 123 E N 4.792 125.132 120.200 0.235 0.000 2.277 123 E HA 0.749 5.100 4.350 0.002 0.000 0.274 123 E C -0.641 176.053 176.600 0.157 0.000 1.022 123 E CA -0.557 55.943 56.400 0.166 0.000 0.853 123 E CB 2.088 31.849 29.700 0.102 0.000 1.086 123 E HN 0.693 nan 8.360 nan 0.000 0.397 124 A N 2.341 125.213 122.820 0.087 0.000 2.612 124 A HA 0.376 4.697 4.320 0.002 0.000 0.293 124 A C -1.456 176.058 177.584 -0.117 0.000 1.075 124 A CA -1.050 50.937 52.037 -0.084 0.000 0.680 124 A CB 1.219 20.048 19.000 -0.286 0.000 1.279 124 A HN 0.688 nan 8.150 nan 0.000 0.411 125 D N 0.194 120.474 120.400 -0.201 0.000 2.377 125 D HA 0.339 4.980 4.640 0.002 0.000 0.245 125 D C 1.179 177.386 176.300 -0.154 0.000 1.196 125 D CA -0.111 53.801 54.000 -0.147 0.000 0.962 125 D CB 0.258 40.975 40.800 -0.138 0.000 1.127 125 D HN 0.177 nan 8.370 nan 0.000 0.471 126 V N 0.606 120.461 119.914 -0.098 0.000 2.392 126 V HA -0.281 3.840 4.120 0.002 0.000 0.249 126 V C 2.300 178.338 176.094 -0.093 0.000 1.059 126 V CA 2.185 64.442 62.300 -0.071 0.000 1.051 126 V CB -1.039 30.755 31.823 -0.048 0.000 0.658 126 V HN 0.724 nan 8.190 nan 0.000 0.455 127 N N 0.160 118.785 118.700 -0.125 0.000 2.084 127 N HA -0.219 4.522 4.740 0.002 0.000 0.190 127 N C 1.539 176.929 175.510 -0.200 0.000 1.030 127 N CA 1.853 54.826 53.050 -0.129 0.000 0.849 127 N CB -0.084 38.330 38.487 -0.122 0.000 1.012 127 N HN 0.450 nan 8.380 nan 0.000 0.423 128 D N -0.109 120.051 120.400 -0.401 0.000 2.117 128 D HA -0.088 4.553 4.640 0.002 0.000 0.197 128 D C 1.708 177.779 176.300 -0.381 0.000 0.987 128 D CA 1.125 54.627 54.000 -0.830 0.000 0.829 128 D CB -0.651 39.136 40.800 -1.689 0.000 0.961 128 D HN 0.277 nan 8.370 nan 0.000 0.460 129 T N 0.133 114.592 114.554 -0.159 0.000 2.788 129 T HA -0.147 4.204 4.350 0.002 0.000 0.268 129 T C 2.089 176.873 174.700 0.140 0.000 1.044 129 T CA 1.684 63.880 62.100 0.160 0.000 1.139 129 T CB -0.262 68.747 68.868 0.235 0.000 0.867 129 T HN 0.246 nan 8.240 nan 0.000 0.454 130 S N 1.413 117.142 115.700 0.048 0.000 2.423 130 S HA 0.031 4.502 4.470 0.002 0.000 0.231 130 S C 2.003 176.645 174.600 0.070 0.000 1.014 130 S CA 0.713 58.939 58.200 0.043 0.000 0.965 130 S CB -0.673 62.527 63.200 0.001 0.000 0.785 130 S HN 0.449 nan 8.310 nan 0.000 0.495 131 L N -0.134 121.154 121.223 0.108 0.000 2.240 131 L HA 0.156 4.497 4.340 0.002 0.000 0.211 131 L C 2.436 179.429 176.870 0.205 0.000 1.106 131 L CA 0.510 55.447 54.840 0.163 0.000 0.793 131 L CB -0.319 41.880 42.059 0.234 0.000 0.927 131 L HN 0.323 nan 8.230 nan 0.000 0.446 132 L N -0.942 120.449 121.223 0.280 0.000 2.202 132 L HA -0.029 4.312 4.340 0.002 0.000 0.205 132 L C 2.042 178.967 176.870 0.092 0.000 1.083 132 L CA 1.434 56.372 54.840 0.163 0.000 0.790 132 L CB -0.111 42.054 42.059 0.177 0.000 0.942 132 L HN 0.053 nan 8.230 nan 0.000 0.452 133 L N -0.944 120.350 121.223 0.118 0.000 1.982 133 L HA -0.078 4.263 4.340 0.002 0.000 0.206 133 L C 1.624 178.526 176.870 0.055 0.000 1.078 133 L CA 1.121 56.016 54.840 0.092 0.000 0.749 133 L CB -0.520 41.596 42.059 0.096 0.000 0.894 133 L HN 0.268 nan 8.230 nan 0.000 0.436 134 S N -0.387 115.337 115.700 0.040 0.000 3.237 134 S HA -0.203 4.268 4.470 0.002 0.000 0.329 134 S C 0.613 175.220 174.600 0.011 0.000 0.881 134 S CA 0.467 58.675 58.200 0.012 0.000 1.297 134 S CB -0.983 62.229 63.200 0.020 0.000 0.866 134 S HN 0.728 nan 8.310 nan 0.000 0.473 135 G N 0.589 109.399 108.800 0.016 0.000 2.610 135 G HA2 0.307 4.268 3.960 0.002 0.000 0.171 135 G HA3 0.307 4.268 3.960 0.002 0.000 0.171 135 G C -0.765 174.176 174.900 0.068 0.000 1.281 135 G CA -0.041 45.083 45.100 0.040 0.000 0.691 135 G HN 0.500 nan 8.290 nan 0.000 0.691 136 D N 0.081 120.530 120.400 0.081 0.000 2.440 136 D HA 0.463 5.104 4.640 0.002 0.000 0.239 136 D C 0.621 177.012 176.300 0.152 0.000 1.084 136 D CA -0.501 53.589 54.000 0.150 0.000 0.843 136 D CB 1.558 42.429 40.800 0.119 0.000 1.097 136 D HN 0.200 nan 8.370 nan 0.000 0.531 137 H N 0.861 119.947 119.070 0.026 0.000 2.286 137 H HA -0.290 4.267 4.556 0.002 0.000 0.284 137 H C 2.097 177.438 175.328 0.021 0.000 1.116 137 H CA 2.117 58.178 56.048 0.022 0.000 1.175 137 H CB -0.519 29.254 29.762 0.018 0.000 1.347 137 H HN 0.374 nan 8.280 nan 0.000 0.475 138 S N -0.283 115.514 115.700 0.162 0.000 2.427 138 S HA -0.289 4.182 4.470 0.002 0.000 0.261 138 S C 2.097 176.735 174.600 0.062 0.000 1.091 138 S CA 2.358 60.612 58.200 0.089 0.000 1.251 138 S CB -0.489 62.751 63.200 0.068 0.000 1.160 138 S HN 0.287 nan 8.310 nan 0.000 0.436 139 I N 1.980 122.584 120.570 0.055 0.000 2.202 139 I HA -0.144 4.027 4.170 0.002 0.000 0.242 139 I C 2.746 178.880 176.117 0.028 0.000 1.091 139 I CA 1.556 62.879 61.300 0.038 0.000 1.368 139 I CB -0.899 37.127 38.000 0.043 0.000 1.058 139 I HN 0.437 nan 8.210 nan 0.000 0.410 140 Q N 0.042 119.855 119.800 0.021 0.000 2.133 140 Q HA -0.316 4.025 4.340 0.002 0.000 0.208 140 Q C 2.308 178.305 176.000 -0.004 0.000 0.991 140 Q CA 1.824 57.622 55.803 -0.009 0.000 0.867 140 Q CB -0.401 28.293 28.738 -0.072 0.000 0.911 140 Q HN 0.617 nan 8.270 nan 0.000 0.417 141 Q N 0.347 120.158 119.800 0.017 0.000 2.084 141 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 141 Q C 2.131 178.140 176.000 0.015 0.000 0.978 141 Q CA 1.309 57.126 55.803 0.023 0.000 0.844 141 Q CB -0.012 28.754 28.738 0.048 0.000 0.898 141 Q HN 0.468 nan 8.270 nan 0.000 0.426 142 Q N 0.032 119.842 119.800 0.016 0.000 2.119 142 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 142 Q C 2.107 178.108 176.000 0.002 0.000 0.972 142 Q CA 0.815 56.623 55.803 0.008 0.000 0.847 142 Q CB -0.077 28.666 28.738 0.008 0.000 0.903 142 Q HN 0.241 nan 8.270 nan 0.000 0.433 143 L N 1.058 122.282 121.223 0.003 0.000 2.046 143 L HA -0.231 4.110 4.340 0.002 0.000 0.208 143 L C 2.101 178.967 176.870 -0.007 0.000 1.077 143 L CA 1.822 56.661 54.840 -0.001 0.000 0.747 143 L CB -0.333 41.730 42.059 0.006 0.000 0.896 143 L HN 0.192 nan 8.230 nan 0.000 0.432 144 Q N -0.780 119.016 119.800 -0.007 0.000 2.167 144 Q HA -0.228 4.112 4.340 0.002 0.000 0.202 144 Q C 2.040 178.036 176.000 -0.007 0.000 0.970 144 Q CA 1.707 57.504 55.803 -0.009 0.000 0.855 144 Q CB -0.146 28.587 28.738 -0.008 0.000 0.911 144 Q HN 0.654 nan 8.270 nan 0.000 0.438 145 E N 0.120 120.317 120.200 -0.004 0.000 2.077 145 E HA -0.156 4.195 4.350 0.002 0.000 0.193 145 E C 2.098 178.693 176.600 -0.008 0.000 0.989 145 E CA 1.275 57.673 56.400 -0.004 0.000 0.800 145 E CB 0.043 29.742 29.700 -0.002 0.000 0.746 145 E HN 0.096 nan 8.360 nan 0.000 0.452 146 V N 1.068 120.976 119.914 -0.011 0.000 2.343 146 V HA -0.260 3.861 4.120 0.002 0.000 0.247 146 V C 2.397 178.481 176.094 -0.017 0.000 1.051 146 V CA 1.930 64.221 62.300 -0.015 0.000 1.036 146 V CB -0.464 31.348 31.823 -0.019 0.000 0.654 146 V HN 0.198 nan 8.190 nan 0.000 0.451 147 R N -0.245 120.245 120.500 -0.017 0.000 2.092 147 R HA -0.183 4.158 4.340 0.002 0.000 0.231 147 R C 2.359 178.649 176.300 -0.017 0.000 1.119 147 R CA 1.622 57.711 56.100 -0.019 0.000 0.970 147 R CB -0.135 30.153 30.300 -0.021 0.000 0.864 147 R HN 0.608 nan 8.270 nan 0.000 0.440 148 Q N -0.277 119.515 119.800 -0.013 0.000 2.119 148 Q HA -0.061 4.280 4.340 0.002 0.000 0.201 148 Q C 0.943 176.937 176.000 -0.011 0.000 0.972 148 Q CA 1.145 56.941 55.803 -0.011 0.000 0.847 148 Q CB 0.124 28.857 28.738 -0.008 0.000 0.903 148 Q HN 0.367 nan 8.270 nan 0.000 0.433 149 N N 0.592 119.286 118.700 -0.011 0.000 2.270 149 N HA 0.089 4.830 4.740 0.002 0.000 0.198 149 N C -0.823 174.679 175.510 -0.013 0.000 1.117 149 N CA 0.233 53.277 53.050 -0.011 0.000 0.845 149 N CB 0.433 38.914 38.487 -0.010 0.000 0.980 149 N HN 0.187 nan 8.380 nan 0.000 0.486 150 N N -0.644 118.047 118.700 -0.015 0.000 2.277 150 N HA 0.274 5.015 4.740 0.002 0.000 0.286 150 N C 0.308 175.808 175.510 -0.017 0.000 1.140 150 N CA -0.694 52.347 53.050 -0.016 0.000 0.799 150 N CB 1.348 39.824 38.487 -0.019 0.000 1.596 150 N HN -0.240 nan 8.380 nan 0.000 0.473 151 N N 0.643 119.333 118.700 -0.016 0.000 2.109 151 N HA -0.013 4.728 4.740 0.002 0.000 0.188 151 N C -0.485 175.012 175.510 -0.021 0.000 1.034 151 N CA 1.178 54.218 53.050 -0.017 0.000 0.846 151 N CB -0.023 38.455 38.487 -0.015 0.000 1.010 151 N HN 0.505 nan 8.380 nan 0.000 0.425 152 N N 0.086 118.773 118.700 -0.022 0.000 2.666 152 N HA 0.188 4.929 4.740 0.002 0.000 0.253 152 N C -1.279 174.215 175.510 -0.028 0.000 1.621 152 N CA -0.105 52.928 53.050 -0.027 0.000 0.785 152 N CB 1.425 39.897 38.487 -0.026 0.000 1.332 152 N HN 0.079 nan 8.380 nan 0.000 0.514 153 A N 0.907 123.710 122.820 -0.028 0.000 2.531 153 A HA 0.086 4.407 4.320 0.002 0.000 0.236 153 A C 0.471 178.036 177.584 -0.032 0.000 1.062 153 A CA 0.497 52.517 52.037 -0.028 0.000 0.760 153 A CB 0.442 19.425 19.000 -0.029 0.000 0.995 153 A HN 0.396 nan 8.150 nan 0.000 0.501 154 Q N 1.424 121.207 119.800 -0.028 0.000 2.271 154 Q HA 0.486 4.827 4.340 0.002 0.000 0.258 154 Q C -0.564 175.417 176.000 -0.032 0.000 0.936 154 Q CA -0.511 55.276 55.803 -0.026 0.000 0.909 154 Q CB 1.590 30.320 28.738 -0.013 0.000 1.253 154 Q HN 0.705 nan 8.270 nan 0.000 0.440 155 M N 1.322 120.904 119.600 -0.029 0.000 2.478 155 M HA 0.463 4.944 4.480 0.002 0.000 0.327 155 M C -0.425 175.849 176.300 -0.043 0.000 1.187 155 M CA -0.364 54.900 55.300 -0.061 0.000 1.022 155 M CB 1.786 34.359 32.600 -0.046 0.000 1.629 155 M HN 0.482 nan 8.290 nan 0.000 0.461 156 T N 1.221 115.690 114.554 -0.142 0.000 2.879 156 T HA 0.486 4.837 4.350 0.002 0.000 0.290 156 T C -0.999 173.573 174.700 -0.213 0.000 0.993 156 T CA -0.587 61.465 62.100 -0.080 0.000 0.975 156 T CB 0.799 69.625 68.868 -0.071 0.000 0.981 156 T HN 0.489 nan 8.240 nan 0.000 0.439 157 H N 0.595 119.700 119.070 0.058 0.000 2.459 157 H HA 0.544 5.101 4.556 0.002 0.000 0.332 157 H C 0.039 175.366 175.328 -0.001 0.000 1.094 157 H CA -0.344 55.734 56.048 0.051 0.000 1.224 157 H CB 1.102 30.953 29.762 0.148 0.000 1.449 157 H HN 0.466 nan 8.280 nan 0.000 0.484 158 S N 2.247 117.951 115.700 0.006 0.000 2.545 158 S HA 0.375 4.846 4.470 0.002 0.000 0.275 158 S C -0.372 174.337 174.600 0.182 0.000 1.299 158 S CA -0.684 57.444 58.200 -0.120 0.000 1.048 158 S CB 0.642 63.632 63.200 -0.349 0.000 0.938 158 S HN 0.300 nan 8.310 nan 0.000 0.496 159 V N 2.028 122.164 119.914 0.370 0.000 2.638 159 V HA 0.771 4.892 4.120 0.002 0.000 0.306 159 V C -0.197 176.175 176.094 0.462 0.000 1.052 159 V CA -0.802 61.722 62.300 0.374 0.000 0.885 159 V CB 1.689 33.697 31.823 0.308 0.000 0.999 159 V HN 0.964 nan 8.190 nan 0.000 0.424 160 A N 4.143 127.165 122.820 0.336 0.000 2.342 160 A HA 0.911 5.232 4.320 0.002 0.000 0.323 160 A C -0.955 176.643 177.584 0.023 0.000 1.125 160 A CA -0.598 51.525 52.037 0.144 0.000 0.785 160 A CB 1.734 20.894 19.000 0.265 0.000 1.221 160 A HN 0.693 nan 8.150 nan 0.000 0.463 161 V N 2.692 122.507 119.914 -0.165 0.000 2.448 161 V HA 0.394 4.514 4.120 0.002 0.000 0.295 161 V C -0.551 175.440 176.094 -0.172 0.000 1.025 161 V CA -0.597 61.661 62.300 -0.069 0.000 0.859 161 V CB 1.565 33.386 31.823 -0.003 0.000 0.988 161 V HN 0.956 nan 8.190 nan 0.000 0.431 162 N N 2.647 121.309 118.700 -0.064 0.000 2.399 162 N HA 0.599 5.340 4.740 0.002 0.000 0.284 162 N C -1.086 174.347 175.510 -0.128 0.000 1.025 162 N CA -0.401 52.544 53.050 -0.175 0.000 0.885 162 N CB 2.372 40.763 38.487 -0.160 0.000 1.339 162 N HN 0.423 nan 8.380 nan 0.000 0.487 163 V N 3.100 122.870 119.914 -0.239 0.000 2.370 163 V HA 0.326 4.447 4.120 0.002 0.000 0.279 163 V C -0.925 175.005 176.094 -0.272 0.000 1.029 163 V CA -0.472 61.755 62.300 -0.122 0.000 0.870 163 V CB 0.105 31.875 31.823 -0.089 0.000 0.984 163 V HN 0.572 nan 8.190 nan 0.000 0.451 164 Y N 6.731 126.954 120.300 -0.127 0.000 2.342 164 Y HA 0.432 4.982 4.550 0.001 0.000 0.338 164 Y C -1.865 173.974 175.900 -0.100 0.000 0.965 164 Y CA -3.027 54.946 58.100 -0.213 0.000 1.159 164 Y CB 1.232 39.397 38.460 -0.492 0.000 1.157 164 Y HN 0.465 nan 8.280 nan 0.000 0.486 165 P HA 0.072 nan 4.420 nan 0.000 0.269 165 P C -0.287 177.044 177.300 0.053 0.000 1.215 165 P CA -0.171 62.938 63.100 0.016 0.000 0.780 165 P CB 0.914 32.604 31.700 -0.015 0.000 0.898 166 A N 2.533 125.366 122.820 0.020 0.000 2.520 166 A HA 0.412 4.733 4.320 0.002 0.000 0.235 166 A C 0.882 178.480 177.584 0.023 0.000 1.065 166 A CA 0.668 52.707 52.037 0.003 0.000 0.764 166 A CB -0.694 18.280 19.000 -0.042 0.000 1.002 166 A HN 0.727 nan 8.150 nan 0.000 0.502 167 T N -2.115 112.456 114.554 0.027 0.000 2.831 167 T HA 0.503 4.854 4.350 0.002 0.000 0.287 167 T C 1.183 175.888 174.700 0.008 0.000 1.070 167 T CA 0.163 62.286 62.100 0.037 0.000 1.010 167 T CB 0.850 69.770 68.868 0.087 0.000 1.264 167 T HN 1.368 nan 8.240 nan 0.000 0.532 168 S N 0.298 116.007 115.700 0.015 0.000 2.440 168 S HA -0.181 4.290 4.470 0.002 0.000 0.238 168 S C 1.651 176.255 174.600 0.008 0.000 1.010 168 S CA 1.180 59.385 58.200 0.009 0.000 0.972 168 S CB -0.726 62.482 63.200 0.013 0.000 0.774 168 S HN 0.967 nan 8.310 nan 0.000 0.501 169 R N -1.221 119.284 120.500 0.008 0.000 2.476 169 R HA 0.596 4.937 4.340 0.002 0.000 0.276 169 R C -0.120 176.179 176.300 -0.001 0.000 0.941 169 R CA -0.335 55.772 56.100 0.012 0.000 1.088 169 R CB 0.135 30.437 30.300 0.003 0.000 1.216 169 R HN 0.405 nan 8.270 nan 0.000 0.533 170 M N 1.777 121.351 119.600 -0.044 0.000 2.371 170 M HA 0.479 4.960 4.480 0.002 0.000 0.287 170 M C -2.767 173.419 176.300 -0.190 0.000 1.149 170 M CA -2.478 52.759 55.300 -0.105 0.000 0.929 170 M CB 2.841 35.406 32.600 -0.059 0.000 1.683 170 M HN -0.104 nan 8.290 nan 0.000 0.470 171 P HA 0.174 nan 4.420 nan 0.000 0.277 171 P C -1.320 175.875 177.300 -0.175 0.000 1.271 171 P CA -0.499 62.348 63.100 -0.422 0.000 0.795 171 P CB 0.556 31.746 31.700 -0.851 0.000 1.101 172 K N 0.581 120.915 120.400 -0.109 0.000 2.484 172 K HA 0.155 4.476 4.320 0.002 0.000 0.280 172 K C -0.899 175.725 176.600 0.041 0.000 1.013 172 K CA 0.070 56.355 56.287 -0.003 0.000 1.029 172 K CB -0.193 32.302 32.500 -0.009 0.000 0.902 172 K HN 0.238 nan 8.250 nan 0.000 0.481 173 L N 3.123 124.430 121.223 0.140 0.000 2.388 173 L HA 0.367 4.708 4.340 0.002 0.000 0.264 173 L C -0.790 176.230 176.870 0.250 0.000 0.998 173 L CA -0.238 54.718 54.840 0.193 0.000 0.817 173 L CB 2.490 44.689 42.059 0.234 0.000 1.338 173 L HN 0.628 nan 8.230 nan 0.000 0.414 174 T N 4.267 118.972 114.554 0.251 0.000 2.770 174 T HA 0.650 5.001 4.350 0.002 0.000 0.283 174 T C -0.281 174.619 174.700 0.333 0.000 0.988 174 T CA -0.155 62.094 62.100 0.248 0.000 0.957 174 T CB 0.504 69.466 68.868 0.156 0.000 0.930 174 T HN 0.261 nan 8.240 nan 0.000 0.443 175 I N 3.503 124.277 120.570 0.340 0.000 2.378 175 I HA 0.458 4.629 4.170 0.002 0.000 0.291 175 I C -0.438 175.842 176.117 0.272 0.000 0.992 175 I CA -1.056 60.442 61.300 0.330 0.000 1.154 175 I CB 1.770 39.982 38.000 0.353 0.000 1.315 175 I HN 0.234 nan 8.210 nan 0.000 0.448 176 V N 7.238 127.317 119.914 0.276 0.000 2.417 176 V HA 0.415 4.536 4.120 0.002 0.000 0.291 176 V C -0.084 176.117 176.094 0.177 0.000 1.024 176 V CA -0.646 61.789 62.300 0.226 0.000 0.861 176 V CB 2.062 34.054 31.823 0.280 0.000 0.985 176 V HN 0.406 nan 8.190 nan 0.000 0.436 177 V N 5.548 125.565 119.914 0.171 0.000 2.444 177 V HA 0.495 4.616 4.120 0.002 0.000 0.294 177 V C -0.247 175.943 176.094 0.160 0.000 1.022 177 V CA -0.610 61.780 62.300 0.150 0.000 0.850 177 V CB 1.931 33.866 31.823 0.187 0.000 0.992 177 V HN 0.604 nan 8.190 nan 0.000 0.426 178 V N 3.153 123.133 119.914 0.110 0.000 2.435 178 V HA 0.404 4.525 4.120 0.002 0.000 0.290 178 V C -0.217 175.950 176.094 0.122 0.000 1.030 178 V CA -0.560 61.808 62.300 0.114 0.000 0.881 178 V CB 1.962 33.804 31.823 0.032 0.000 0.983 178 V HN 0.879 nan 8.190 nan 0.000 0.445 179 D N 3.051 123.546 120.400 0.158 0.000 2.316 179 D HA 0.130 4.771 4.640 0.002 0.000 0.245 179 D C 1.315 177.753 176.300 0.230 0.000 1.171 179 D CA 0.083 54.175 54.000 0.152 0.000 0.856 179 D CB 1.899 42.764 40.800 0.108 0.000 1.090 179 D HN 0.753 nan 8.370 nan 0.000 0.476 180 T N 1.340 116.006 114.554 0.186 0.000 3.085 180 T HA 0.081 4.432 4.350 0.002 0.000 0.263 180 T C 1.286 176.165 174.700 0.298 0.000 1.127 180 T CA 0.176 62.415 62.100 0.232 0.000 1.103 180 T CB -0.103 68.836 68.868 0.118 0.000 0.921 180 T HN 0.357 nan 8.240 nan 0.000 0.510 181 I N 4.318 124.993 120.570 0.176 0.000 2.301 181 I HA 0.299 4.470 4.170 0.002 0.000 0.292 181 I C -2.119 173.974 176.117 -0.040 0.000 1.046 181 I CA -2.876 58.471 61.300 0.079 0.000 1.282 181 I CB 1.097 39.122 38.000 0.042 0.000 1.409 181 I HN 0.034 nan 8.210 nan 0.000 0.484 182 P HA -0.061 nan 4.420 nan 0.000 0.268 182 P C 1.111 178.272 177.300 -0.231 0.000 1.208 182 P CA -0.069 62.760 63.100 -0.451 0.000 0.777 182 P CB 0.960 32.383 31.700 -0.461 0.000 0.875 183 V N -0.095 119.679 119.914 -0.233 0.000 2.720 183 V HA -0.216 3.905 4.120 0.002 0.000 0.256 183 V C 1.772 177.789 176.094 -0.128 0.000 1.082 183 V CA 1.729 63.925 62.300 -0.173 0.000 1.101 183 V CB -1.638 30.068 31.823 -0.195 0.000 0.693 183 V HN 0.323 nan 8.190 nan 0.000 0.479 184 E N 0.746 120.872 120.200 -0.125 0.000 2.338 184 E HA 0.103 4.454 4.350 0.002 0.000 0.197 184 E C 1.696 178.254 176.600 -0.069 0.000 1.007 184 E CA 0.919 57.267 56.400 -0.087 0.000 0.849 184 E CB -0.222 29.430 29.700 -0.079 0.000 0.774 184 E HN 0.641 nan 8.360 nan 0.000 0.506 185 L N 0.724 121.903 121.223 -0.074 0.000 2.728 185 L HA 0.186 4.527 4.340 0.002 0.000 0.238 185 L C 0.413 177.259 176.870 -0.040 0.000 1.143 185 L CA -0.404 54.408 54.840 -0.047 0.000 0.937 185 L CB 0.016 42.054 42.059 -0.036 0.000 1.225 185 L HN 0.028 nan 8.230 nan 0.000 0.507 186 K N 0.087 120.454 120.400 -0.055 0.000 2.414 186 K HA 0.220 4.541 4.320 0.002 0.000 0.272 186 K C 0.096 176.677 176.600 -0.032 0.000 0.993 186 K CA -0.283 55.976 56.287 -0.046 0.000 0.964 186 K CB 0.819 33.278 32.500 -0.068 0.000 0.925 186 K HN -0.159 nan 8.250 nan 0.000 0.487 187 S N 1.199 116.887 115.700 -0.021 0.000 2.624 187 S HA 0.103 4.574 4.470 0.002 0.000 0.263 187 S C 0.025 174.614 174.600 -0.018 0.000 1.287 187 S CA -0.630 57.562 58.200 -0.013 0.000 0.990 187 S CB 0.918 64.116 63.200 -0.003 0.000 0.950 187 S HN 0.799 nan 8.310 nan 0.000 0.561 188 S N 0.000 115.692 115.700 -0.014 0.000 2.498 188 S HA 0.000 4.471 4.470 0.002 0.000 0.327 188 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 188 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517