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 3dp2_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAER 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.611 176.000 -0.648 0.000 1.003 11 Q CA 0.000 55.548 55.803 -0.425 0.000 1.022 11 Q CB 0.000 28.477 28.738 -0.436 0.000 1.108 12 F N 1.504 121.224 119.950 -0.383 0.000 2.426 12 F HA 0.565 5.140 4.527 0.081 0.000 0.348 12 F C -0.245 175.391 175.800 -0.275 0.000 1.124 12 F CA -0.430 57.479 58.000 -0.152 0.000 1.008 12 F CB 0.758 39.675 39.000 -0.139 0.000 1.139 12 F HN 0.346 nan 8.300 nan 0.000 0.452 13 F N 2.274 122.466 119.950 0.404 0.000 2.403 13 F HA 0.329 4.900 4.527 0.074 0.000 0.326 13 F C 1.559 177.367 175.800 0.013 0.000 1.099 13 F CA -0.702 57.343 58.000 0.075 0.000 1.036 13 F CB 0.273 39.254 39.000 -0.031 0.000 1.336 13 F HN 0.356 nan 8.300 nan 0.000 0.497 14 I N 1.184 121.842 120.570 0.147 0.000 2.185 14 I HA -0.329 3.892 4.170 0.085 0.000 0.246 14 I C 2.133 178.288 176.117 0.064 0.000 1.088 14 I CA 1.860 63.198 61.300 0.064 0.000 1.347 14 I CB -0.656 37.370 38.000 0.043 0.000 1.041 14 I HN 0.707 nan 8.210 nan 0.000 0.415 15 E N -1.029 119.174 120.200 0.005 0.000 2.085 15 E HA -0.300 4.101 4.350 0.085 0.000 0.194 15 E C 2.047 178.696 176.600 0.081 0.000 0.994 15 E CA 2.121 58.501 56.400 -0.034 0.000 0.801 15 E CB -0.818 28.784 29.700 -0.164 0.000 0.743 15 E HN 0.691 nan 8.360 nan 0.000 0.453 16 H N 0.522 119.774 119.070 0.302 0.000 2.363 16 H HA 0.046 4.654 4.556 0.086 0.000 0.301 16 H C 2.166 177.789 175.328 0.492 0.000 1.074 16 H CA 1.129 57.482 56.048 0.509 0.000 1.354 16 H CB -0.033 30.046 29.762 0.527 0.000 1.397 16 H HN 0.063 nan 8.280 nan 0.000 0.516 17 I N 0.705 121.522 120.570 0.411 0.000 2.286 17 I HA -0.263 3.958 4.170 0.085 0.000 0.248 17 I C 1.806 178.028 176.117 0.175 0.000 1.115 17 I CA 1.123 62.583 61.300 0.268 0.000 1.392 17 I CB -0.197 37.830 38.000 0.044 0.000 1.065 17 I HN 0.249 nan 8.210 nan 0.000 0.418 18 L N -0.077 121.225 121.223 0.131 0.000 2.191 18 L HA -0.216 4.175 4.340 0.085 0.000 0.212 18 L C 2.401 179.286 176.870 0.025 0.000 1.103 18 L CA 1.216 56.094 54.840 0.065 0.000 0.769 18 L CB -0.452 41.639 42.059 0.055 0.000 0.908 18 L HN 0.331 nan 8.230 nan 0.000 0.438 19 Q N -0.826 119.013 119.800 0.064 0.000 2.389 19 Q HA -0.045 4.346 4.340 0.085 0.000 0.204 19 Q C 1.770 177.625 176.000 -0.243 0.000 0.944 19 Q CA 0.654 56.426 55.803 -0.051 0.000 0.908 19 Q CB 0.471 29.226 28.738 0.028 0.000 1.002 19 Q HN 0.448 nan 8.270 nan 0.000 0.493 20 I N -0.313 120.117 120.570 -0.234 0.000 2.899 20 I HA 0.052 4.273 4.170 0.085 0.000 0.257 20 I C 0.906 176.615 176.117 -0.679 0.000 1.115 20 I CA 0.522 61.503 61.300 -0.532 0.000 1.451 20 I CB -0.468 37.190 38.000 -0.570 0.000 1.251 20 I HN 0.077 nan 8.210 nan 0.000 0.456 21 L N 3.507 124.540 121.223 -0.318 0.000 2.397 21 L HA 0.149 4.540 4.340 0.085 0.000 0.271 21 L C -1.130 175.683 176.870 -0.095 0.000 1.148 21 L CA -1.028 53.701 54.840 -0.185 0.000 0.825 21 L CB 0.524 42.628 42.059 0.075 0.000 1.117 21 L HN 0.006 nan 8.230 nan 0.000 0.456 22 P HA -0.039 nan 4.420 nan 0.000 0.235 22 P C 0.078 177.312 177.300 -0.109 0.000 1.177 22 P CA 0.456 63.479 63.100 -0.129 0.000 0.785 22 P CB 0.147 31.737 31.700 -0.184 0.000 0.885 23 H N 0.664 119.704 119.070 -0.049 0.000 2.871 23 H HA 0.278 4.886 4.556 0.087 0.000 0.355 23 H C 1.119 176.438 175.328 -0.015 0.000 1.092 23 H CA 0.654 56.684 56.048 -0.031 0.000 1.420 23 H CB 0.317 30.064 29.762 -0.026 0.000 1.400 23 H HN -0.057 nan 8.280 nan 0.000 0.604 24 R N 0.736 121.301 120.500 0.109 0.000 2.846 24 R HA 0.187 4.578 4.340 0.085 0.000 0.263 24 R C -0.982 175.384 176.300 0.110 0.000 1.080 24 R CA -1.278 54.882 56.100 0.099 0.000 0.961 24 R CB 0.752 31.096 30.300 0.073 0.000 1.231 24 R HN 0.639 nan 8.270 nan 0.000 0.465 25 Y N 3.889 124.202 120.300 0.021 0.000 2.712 25 Y HA 0.072 4.664 4.550 0.070 0.000 0.333 25 Y C -1.151 174.753 175.900 0.006 0.000 1.225 25 Y CA -0.502 57.606 58.100 0.014 0.000 1.499 25 Y CB 0.569 39.034 38.460 0.008 0.000 1.288 25 Y HN 0.286 nan 8.280 nan 0.000 0.575 26 P HA 0.162 nan 4.420 nan 0.000 0.250 26 P C -0.468 176.612 177.300 -0.367 0.000 1.808 26 P CA 0.133 62.657 63.100 -0.959 0.000 1.117 26 P CB 0.351 31.299 31.700 -1.253 0.000 1.602 27 M N 0.017 119.527 119.600 -0.151 0.000 2.502 27 M HA 0.210 4.741 4.480 0.085 0.000 0.351 27 M C -0.074 176.240 176.300 0.024 0.000 1.118 27 M CA -0.595 54.680 55.300 -0.042 0.000 0.952 27 M CB 0.409 33.022 32.600 0.021 0.000 1.424 27 M HN 0.008 nan 8.290 nan 0.000 0.529 28 L N 1.994 123.229 121.223 0.020 0.000 2.272 28 L HA 0.391 4.782 4.340 0.085 0.000 0.284 28 L C -0.207 176.665 176.870 0.004 0.000 1.045 28 L CA 0.328 55.180 54.840 0.021 0.000 0.842 28 L CB 0.189 42.286 42.059 0.064 0.000 1.224 28 L HN 0.238 nan 8.230 nan 0.000 0.430 29 L N 6.060 127.266 121.223 -0.029 0.000 3.062 29 L HA 0.404 4.795 4.340 0.085 0.000 0.255 29 L C -0.644 176.267 176.870 0.067 0.000 1.274 29 L CA -0.274 54.596 54.840 0.050 0.000 1.047 29 L CB 0.247 42.377 42.059 0.118 0.000 1.402 29 L HN 0.326 nan 8.230 nan 0.000 0.550 30 V N -0.983 118.928 119.914 -0.005 0.000 2.569 30 V HA 0.267 4.438 4.120 0.085 0.000 0.301 30 V C -0.176 175.863 176.094 -0.092 0.000 1.044 30 V CA -0.458 61.835 62.300 -0.012 0.000 0.874 30 V CB 2.290 34.046 31.823 -0.113 0.000 1.002 30 V HN 0.091 nan 8.190 nan 0.000 0.424 31 D N 2.647 122.942 120.400 -0.175 0.000 2.338 31 D HA 0.176 4.867 4.640 0.085 0.000 0.208 31 D C 0.798 176.897 176.300 -0.335 0.000 0.997 31 D CA 0.593 54.458 54.000 -0.226 0.000 0.880 31 D CB 0.883 41.545 40.800 -0.230 0.000 0.980 31 D HN 0.462 nan 8.370 nan 0.000 0.509 32 R N 0.089 120.270 120.500 -0.531 0.000 2.634 32 R HA 0.309 4.700 4.340 0.085 0.000 0.263 32 R C -1.856 174.187 176.300 -0.428 0.000 1.060 32 R CA -0.557 55.234 56.100 -0.515 0.000 0.898 32 R CB 1.587 31.501 30.300 -0.643 0.000 1.253 32 R HN -0.232 nan 8.270 nan 0.000 0.461 33 I N 3.491 123.861 120.570 -0.333 0.000 2.339 33 I HA 0.191 4.412 4.170 0.085 0.000 0.290 33 I C 1.399 177.448 176.117 -0.113 0.000 0.994 33 I CA -0.321 60.842 61.300 -0.228 0.000 1.191 33 I CB 1.337 39.168 38.000 -0.281 0.000 1.343 33 I HN 0.902 nan 8.210 nan 0.000 0.458 34 T N 1.839 116.364 114.554 -0.047 0.000 3.039 34 T HA 0.272 4.673 4.350 0.085 0.000 0.250 34 T C 0.507 175.210 174.700 0.005 0.000 1.052 34 T CA 0.164 62.253 62.100 -0.019 0.000 1.125 34 T CB 0.428 69.312 68.868 0.027 0.000 0.908 34 T HN 0.560 nan 8.240 nan 0.000 0.473 35 E N 0.249 120.461 120.200 0.021 0.000 2.308 35 E HA 0.654 5.055 4.350 0.085 0.000 0.275 35 E C -2.129 174.519 176.600 0.079 0.000 0.890 35 E CA -0.885 55.544 56.400 0.049 0.000 0.754 35 E CB 2.744 32.463 29.700 0.032 0.000 1.207 35 E HN 0.132 nan 8.360 nan 0.000 0.426 36 L N 2.017 123.314 121.223 0.125 0.000 2.476 36 L HA 0.325 4.716 4.340 0.085 0.000 0.269 36 L C -1.696 175.242 176.870 0.114 0.000 0.965 36 L CA -0.015 54.908 54.840 0.139 0.000 0.845 36 L CB 1.759 43.965 42.059 0.245 0.000 1.259 36 L HN 0.512 nan 8.230 nan 0.000 0.403 37 Q N 4.732 124.582 119.800 0.084 0.000 2.490 37 Q HA 0.643 5.034 4.340 0.085 0.000 0.255 37 Q C -0.260 175.777 176.000 0.061 0.000 0.997 37 Q CA -0.749 55.097 55.803 0.072 0.000 0.709 37 Q CB 1.904 30.681 28.738 0.065 0.000 1.255 37 Q HN 0.882 nan 8.270 nan 0.000 0.486 38 A N 2.694 125.546 122.820 0.054 0.000 2.600 38 A HA -0.144 4.227 4.320 0.085 0.000 0.244 38 A C 0.500 178.118 177.584 0.056 0.000 1.016 38 A CA 1.161 53.219 52.037 0.036 0.000 0.778 38 A CB -0.467 18.552 19.000 0.032 0.000 0.920 38 A HN 1.095 nan 8.150 nan 0.000 0.513 39 N N 0.524 119.271 118.700 0.079 0.000 2.778 39 N HA -0.276 4.515 4.740 0.085 0.000 0.249 39 N C 0.881 176.454 175.510 0.105 0.000 1.069 39 N CA 1.634 54.748 53.050 0.106 0.000 0.831 39 N CB -0.640 37.891 38.487 0.072 0.000 1.142 39 N HN 0.873 nan 8.380 nan 0.000 0.573 40 Q N -0.479 119.378 119.800 0.094 0.000 2.579 40 Q HA 0.222 4.613 4.340 0.085 0.000 0.198 40 Q C 0.125 176.178 176.000 0.089 0.000 0.769 40 Q CA 0.392 56.246 55.803 0.085 0.000 0.861 40 Q CB 0.681 29.460 28.738 0.068 0.000 1.227 40 Q HN 0.373 nan 8.270 nan 0.000 0.615 41 K N -0.444 120.004 120.400 0.079 0.000 2.617 41 K HA 0.648 5.019 4.320 0.085 0.000 0.293 41 K C -1.675 174.963 176.600 0.064 0.000 1.034 41 K CA -0.768 55.565 56.287 0.078 0.000 0.884 41 K CB 1.780 34.329 32.500 0.083 0.000 1.541 41 K HN 0.147 nan 8.250 nan 0.000 0.409 42 I N 0.922 121.525 120.570 0.055 0.000 2.775 42 I HA 0.420 4.641 4.170 0.085 0.000 0.295 42 I C -1.918 174.196 176.117 -0.005 0.000 1.287 42 I CA -0.976 60.343 61.300 0.030 0.000 1.029 42 I CB 2.375 40.389 38.000 0.024 0.000 1.282 42 I HN 0.488 nan 8.210 nan 0.000 0.426 43 V N 6.827 126.713 119.914 -0.046 0.000 2.483 43 V HA 0.936 5.107 4.120 0.085 0.000 0.297 43 V C -0.081 175.958 176.094 -0.091 0.000 1.027 43 V CA -0.120 62.087 62.300 -0.156 0.000 0.855 43 V CB 1.113 32.815 31.823 -0.202 0.000 0.995 43 V HN 0.882 nan 8.190 nan 0.000 0.424 44 A N 4.638 127.431 122.820 -0.044 0.000 2.567 44 A HA 1.073 5.444 4.320 0.085 0.000 0.289 44 A C -1.557 176.104 177.584 0.128 0.000 1.177 44 A CA -0.593 51.458 52.037 0.023 0.000 0.694 44 A CB 2.211 21.195 19.000 -0.025 0.000 1.292 44 A HN 1.448 nan 8.150 nan 0.000 0.425 45 Y N -1.391 118.880 120.300 -0.048 0.000 2.670 45 Y HA 0.814 5.395 4.550 0.052 0.000 0.334 45 Y C -1.020 174.830 175.900 -0.084 0.000 1.185 45 Y CA -1.010 56.974 58.100 -0.193 0.000 1.053 45 Y CB 1.394 39.733 38.460 -0.203 0.000 1.298 45 Y HN 0.749 nan 8.280 nan 0.000 0.459 46 K N 2.309 122.698 120.400 -0.020 0.000 2.507 46 K HA 0.406 4.777 4.320 0.085 0.000 0.251 46 K C -1.641 174.983 176.600 0.040 0.000 0.943 46 K CA -0.740 55.537 56.287 -0.017 0.000 0.794 46 K CB 1.367 33.893 32.500 0.044 0.000 1.188 46 K HN 0.876 nan 8.250 nan 0.000 0.428 47 N N 3.391 122.144 118.700 0.088 0.000 2.530 47 N HA 0.226 5.017 4.740 0.085 0.000 0.273 47 N C -0.454 175.048 175.510 -0.013 0.000 1.173 47 N CA -0.077 53.018 53.050 0.076 0.000 0.967 47 N CB 0.603 39.162 38.487 0.120 0.000 1.109 47 N HN 0.443 nan 8.380 nan 0.000 0.453 48 I N 0.997 121.548 120.570 -0.032 0.000 2.362 48 I HA 0.256 4.477 4.170 0.085 0.000 0.289 48 I C 0.732 176.903 176.117 0.090 0.000 0.994 48 I CA -0.329 60.966 61.300 -0.009 0.000 1.158 48 I CB 0.755 38.707 38.000 -0.081 0.000 1.315 48 I HN 0.282 nan 8.210 nan 0.000 0.451 49 T N 4.455 119.120 114.554 0.185 0.000 2.907 49 T HA 0.362 4.763 4.350 0.085 0.000 0.292 49 T C 0.617 175.455 174.700 0.230 0.000 1.043 49 T CA -0.393 61.809 62.100 0.170 0.000 1.003 49 T CB 1.038 69.997 68.868 0.151 0.000 1.084 49 T HN 0.355 nan 8.240 nan 0.000 0.483 50 F N 3.431 123.380 119.950 -0.002 0.000 2.269 50 F HA 0.129 4.692 4.527 0.061 0.000 0.301 50 F C 1.744 177.649 175.800 0.175 0.000 1.082 50 F CA 1.238 59.212 58.000 -0.043 0.000 1.360 50 F CB -0.075 38.876 39.000 -0.082 0.000 1.041 50 F HN 0.668 nan 8.300 nan 0.000 0.512 51 N N 1.278 120.078 118.700 0.168 0.000 2.715 51 N HA -0.049 4.742 4.740 0.085 0.000 0.254 51 N C -0.874 174.703 175.510 0.111 0.000 1.306 51 N CA 0.094 53.210 53.050 0.109 0.000 0.956 51 N CB -0.324 38.247 38.487 0.139 0.000 1.296 51 N HN 0.456 nan 8.380 nan 0.000 0.512 52 E N -0.167 120.112 120.200 0.131 0.000 2.210 52 E HA 0.023 4.424 4.350 0.085 0.000 0.266 52 E C -0.263 176.334 176.600 -0.006 0.000 0.883 52 E CA -0.626 55.843 56.400 0.114 0.000 0.761 52 E CB 1.747 31.537 29.700 0.150 0.000 1.156 52 E HN 0.106 nan 8.360 nan 0.000 0.412 53 D N 1.996 122.387 120.400 -0.015 0.000 2.190 53 D HA -0.169 4.522 4.640 0.085 0.000 0.200 53 D C 1.627 177.838 176.300 -0.148 0.000 0.992 53 D CA 1.226 55.194 54.000 -0.053 0.000 0.854 53 D CB 0.284 41.082 40.800 -0.003 0.000 0.936 53 D HN 0.325 nan 8.370 nan 0.000 0.462 54 V N -0.476 119.267 119.914 -0.285 0.000 2.380 54 V HA -0.264 3.907 4.120 0.085 0.000 0.251 54 V C 2.220 178.089 176.094 -0.374 0.000 1.063 54 V CA 1.535 63.581 62.300 -0.423 0.000 1.055 54 V CB -1.239 30.155 31.823 -0.715 0.000 0.657 54 V HN 0.165 nan 8.190 nan 0.000 0.455 55 F N 0.796 120.662 119.950 -0.140 0.000 2.451 55 F HA -0.047 4.514 4.527 0.057 0.000 0.299 55 F C 2.434 178.165 175.800 -0.114 0.000 1.101 55 F CA 0.920 58.839 58.000 -0.136 0.000 1.436 55 F CB -0.551 38.305 39.000 -0.239 0.000 1.074 55 F HN 0.177 nan 8.300 nan 0.000 0.553 56 N N 0.266 118.974 118.700 0.013 0.000 2.166 56 N HA -0.096 4.694 4.740 0.085 0.000 0.186 56 N C 1.954 177.492 175.510 0.047 0.000 1.019 56 N CA 1.468 54.535 53.050 0.029 0.000 0.856 56 N CB -0.445 38.043 38.487 0.002 0.000 0.993 56 N HN 0.320 nan 8.380 nan 0.000 0.426 57 G N -1.988 106.816 108.800 0.006 0.000 3.519 57 G HA2 -0.008 4.003 3.960 0.085 0.000 0.269 57 G HA3 -0.008 4.003 3.960 0.085 0.000 0.269 57 G C -0.086 174.776 174.900 -0.063 0.000 1.028 57 G CA -0.070 45.032 45.100 0.004 0.000 0.809 57 G HN 0.283 nan 8.290 nan 0.000 0.521 58 H N -0.262 118.665 119.070 -0.238 0.000 2.562 58 H HA 0.394 5.001 4.556 0.084 0.000 0.230 58 H C -1.511 173.583 175.328 -0.390 0.000 1.415 58 H CA -0.466 55.165 56.048 -0.695 0.000 1.454 58 H CB -0.107 29.239 29.762 -0.693 0.000 1.716 58 H HN 0.059 nan 8.280 nan 0.000 0.538 59 F N 1.146 121.164 119.950 0.113 0.000 2.631 59 F HA 0.460 5.040 4.527 0.089 0.000 0.328 59 F C -2.002 173.849 175.800 0.086 0.000 1.067 59 F CA -2.543 55.462 58.000 0.008 0.000 0.969 59 F CB 1.062 40.006 39.000 -0.092 0.000 1.332 59 F HN 0.216 nan 8.300 nan 0.000 0.490 60 P HA 0.121 nan 4.420 nan 0.000 0.264 60 P C -0.348 177.059 177.300 0.179 0.000 1.193 60 P CA 0.803 64.016 63.100 0.189 0.000 0.763 60 P CB 0.270 32.053 31.700 0.139 0.000 0.810 61 N N 0.384 119.189 118.700 0.175 0.000 2.900 61 N HA -0.233 4.558 4.740 0.085 0.000 0.240 61 N C -0.124 175.465 175.510 0.132 0.000 0.953 61 N CA 1.663 54.790 53.050 0.129 0.000 0.950 61 N CB -1.083 37.453 38.487 0.082 0.000 1.102 61 N HN 0.466 nan 8.380 nan 0.000 0.593 62 K N -0.295 120.222 120.400 0.195 0.000 2.896 62 K HA 0.200 4.571 4.320 0.085 0.000 0.228 62 K C -2.978 173.791 176.600 0.280 0.000 1.151 62 K CA -1.337 55.070 56.287 0.199 0.000 1.035 62 K CB 1.239 33.843 32.500 0.173 0.000 1.263 62 K HN -0.129 nan 8.250 nan 0.000 0.574 63 P HA 0.104 nan 4.420 nan 0.000 0.269 63 P C -0.680 176.777 177.300 0.262 0.000 1.252 63 P CA 0.165 63.390 63.100 0.207 0.000 0.780 63 P CB 0.466 32.086 31.700 -0.133 0.000 0.829 64 I N 4.603 125.491 120.570 0.529 0.000 2.500 64 I HA 0.230 4.451 4.170 0.085 0.000 0.286 64 I C 0.105 176.585 176.117 0.605 0.000 1.063 64 I CA -1.140 60.467 61.300 0.512 0.000 1.062 64 I CB 1.659 39.917 38.000 0.430 0.000 1.223 64 I HN 0.160 nan 8.210 nan 0.000 0.435 65 F N 8.943 129.142 119.950 0.414 0.000 2.541 65 F HA 0.258 4.848 4.527 0.104 0.000 0.378 65 F C -1.877 173.827 175.800 -0.159 0.000 1.068 65 F CA -1.731 56.329 58.000 0.100 0.000 1.199 65 F CB 0.383 39.481 39.000 0.163 0.000 1.091 65 F HN 0.240 nan 8.300 nan 0.000 0.555 66 P HA 0.000 nan 4.420 nan 0.000 0.260 66 P C 0.681 177.658 177.300 -0.537 0.000 1.172 66 P CA 0.654 63.193 63.100 -0.934 0.000 0.760 66 P CB 0.679 31.726 31.700 -1.088 0.000 0.773 67 G N 2.918 111.428 108.800 -0.484 0.000 2.442 67 G HA2 -0.257 3.754 3.960 0.085 0.000 0.219 67 G HA3 -0.257 3.754 3.960 0.085 0.000 0.219 67 G C 1.340 176.138 174.900 -0.170 0.000 1.141 67 G CA 1.069 45.789 45.100 -0.633 0.000 0.763 67 G HN 0.499 nan 8.290 nan 0.000 0.554 68 V N -1.019 118.784 119.914 -0.185 0.000 2.626 68 V HA 0.045 4.216 4.120 0.085 0.000 0.252 68 V C 2.561 178.619 176.094 -0.060 0.000 1.067 68 V CA 1.307 63.572 62.300 -0.059 0.000 1.081 68 V CB -0.447 31.304 31.823 -0.121 0.000 0.686 68 V HN 0.331 nan 8.190 nan 0.000 0.468 69 L N -0.683 120.424 121.223 -0.194 0.000 2.313 69 L HA 0.099 4.490 4.340 0.085 0.000 0.214 69 L C 2.540 179.517 176.870 0.178 0.000 1.119 69 L CA 1.089 55.835 54.840 -0.157 0.000 0.809 69 L CB -0.313 41.379 42.059 -0.612 0.000 0.933 69 L HN 0.287 nan 8.230 nan 0.000 0.449 70 I N -0.766 119.973 120.570 0.281 0.000 2.252 70 I HA -0.223 3.998 4.170 0.085 0.000 0.245 70 I C 2.426 178.769 176.117 0.377 0.000 1.102 70 I CA 0.919 62.512 61.300 0.489 0.000 1.385 70 I CB -0.186 38.109 38.000 0.493 0.000 1.064 70 I HN 0.002 nan 8.210 nan 0.000 0.414 71 V N 0.774 120.870 119.914 0.303 0.000 2.343 71 V HA -0.268 3.903 4.120 0.085 0.000 0.247 71 V C 2.510 178.746 176.094 0.237 0.000 1.051 71 V CA 2.049 64.502 62.300 0.255 0.000 1.036 71 V CB -0.640 31.314 31.823 0.219 0.000 0.654 71 V HN 0.411 nan 8.190 nan 0.000 0.451 72 E N 1.242 121.562 120.200 0.199 0.000 2.077 72 E HA -0.141 4.260 4.350 0.085 0.000 0.193 72 E C 2.222 178.812 176.600 -0.017 0.000 0.989 72 E CA 1.696 58.209 56.400 0.188 0.000 0.800 72 E CB -0.871 28.898 29.700 0.116 0.000 0.746 72 E HN 0.462 nan 8.360 nan 0.000 0.452 73 G N -0.008 108.757 108.800 -0.058 0.000 2.432 73 G HA2 -0.246 3.765 3.960 0.085 0.000 0.219 73 G HA3 -0.246 3.765 3.960 0.085 0.000 0.219 73 G C 1.594 175.887 174.900 -1.012 0.000 1.135 73 G CA 1.025 45.852 45.100 -0.455 0.000 0.767 73 G HN 0.268 nan 8.290 nan 0.000 0.550 74 M N 0.542 119.831 119.600 -0.518 0.000 2.200 74 M HA 0.128 4.659 4.480 0.085 0.000 0.265 74 M C 3.029 179.202 176.300 -0.213 0.000 1.066 74 M CA 1.127 56.231 55.300 -0.327 0.000 1.127 74 M CB -0.077 32.545 32.600 0.036 0.000 1.379 74 M HN 0.288 nan 8.290 nan 0.000 0.420 75 A N 0.162 122.901 122.820 -0.135 0.000 1.877 75 A HA -0.211 4.160 4.320 0.085 0.000 0.216 75 A C 1.992 179.423 177.584 -0.255 0.000 1.186 75 A CA 1.586 53.493 52.037 -0.215 0.000 0.620 75 A CB -0.715 18.067 19.000 -0.364 0.000 0.822 75 A HN 0.517 nan 8.150 nan 0.000 0.443 76 Q N -0.333 119.292 119.800 -0.291 0.000 2.084 76 Q HA -0.130 4.261 4.340 0.085 0.000 0.202 76 Q C 2.491 178.370 176.000 -0.201 0.000 0.978 76 Q CA 1.785 57.406 55.803 -0.302 0.000 0.844 76 Q CB -0.202 28.280 28.738 -0.426 0.000 0.898 76 Q HN 0.654 nan 8.270 nan 0.000 0.426 77 S N 0.141 115.674 115.700 -0.278 0.000 2.370 77 S HA -0.153 4.368 4.470 0.085 0.000 0.226 77 S C 1.907 176.459 174.600 -0.079 0.000 1.033 77 S CA 1.188 59.278 58.200 -0.184 0.000 1.011 77 S CB -0.601 62.466 63.200 -0.221 0.000 0.852 77 S HN 0.650 nan 8.310 nan 0.000 0.457 78 G N 1.049 109.787 108.800 -0.104 0.000 2.422 78 G HA2 -0.031 3.980 3.960 0.085 0.000 0.218 78 G HA3 -0.031 3.980 3.960 0.085 0.000 0.218 78 G C 1.431 176.250 174.900 -0.135 0.000 1.146 78 G CA 0.900 45.950 45.100 -0.083 0.000 0.769 78 G HN 0.561 nan 8.290 nan 0.000 0.547 79 G N 0.435 109.170 108.800 -0.108 0.000 2.440 79 G HA2 -0.221 3.790 3.960 0.085 0.000 0.218 79 G HA3 -0.221 3.790 3.960 0.085 0.000 0.218 79 G C 1.616 176.561 174.900 0.075 0.000 1.154 79 G CA 0.861 45.925 45.100 -0.061 0.000 0.767 79 G HN 0.371 nan 8.290 nan 0.000 0.552 80 F N 0.633 120.553 119.950 -0.051 0.000 2.171 80 F HA -0.016 4.567 4.527 0.092 0.000 0.300 80 F C 2.291 177.988 175.800 -0.171 0.000 1.090 80 F CA 1.225 59.182 58.000 -0.071 0.000 1.293 80 F CB -0.062 38.839 39.000 -0.165 0.000 1.013 80 F HN 0.127 nan 8.300 nan 0.000 0.486 81 L N 0.642 121.855 121.223 -0.016 0.000 2.083 81 L HA -0.038 4.353 4.340 0.085 0.000 0.209 81 L C 2.350 178.875 176.870 -0.574 0.000 1.083 81 L CA 2.038 56.767 54.840 -0.184 0.000 0.752 81 L CB -1.400 40.588 42.059 -0.117 0.000 0.899 81 L HN 0.140 nan 8.230 nan 0.000 0.433 82 A N -1.016 121.294 122.820 -0.851 0.000 1.873 82 A HA -0.161 4.210 4.320 0.085 0.000 0.215 82 A C 2.118 179.042 177.584 -1.101 0.000 1.186 82 A CA 1.671 52.710 52.037 -1.664 0.000 0.616 82 A CB -1.054 16.914 19.000 -1.721 0.000 0.823 82 A HN 0.419 nan 8.150 nan 0.000 0.442 83 F N 1.219 120.752 119.950 -0.694 0.000 2.046 83 F HA -0.238 4.340 4.527 0.086 0.000 0.297 83 F C 3.099 178.624 175.800 -0.458 0.000 1.123 83 F CA 2.383 60.106 58.000 -0.462 0.000 1.199 83 F CB -0.948 37.829 39.000 -0.371 0.000 0.972 83 F HN 0.382 nan 8.300 nan 0.000 0.474 84 T N -3.472 110.885 114.554 -0.329 0.000 2.788 84 T HA -0.160 4.241 4.350 0.085 0.000 0.268 84 T C 2.076 176.645 174.700 -0.218 0.000 1.044 84 T CA 1.555 63.492 62.100 -0.272 0.000 1.139 84 T CB -0.814 67.839 68.868 -0.358 0.000 0.867 84 T HN 0.140 nan 8.240 nan 0.000 0.454 85 S N 1.100 116.605 115.700 -0.325 0.000 2.402 85 S HA 0.100 4.621 4.470 0.085 0.000 0.229 85 S C 1.781 176.241 174.600 -0.234 0.000 1.021 85 S CA 0.554 58.620 58.200 -0.224 0.000 0.974 85 S CB -0.402 62.659 63.200 -0.230 0.000 0.800 85 S HN 0.222 nan 8.310 nan 0.000 0.484 86 L N -0.159 120.781 121.223 -0.473 0.000 2.034 86 L HA 0.137 4.528 4.340 0.085 0.000 0.203 86 L C 1.212 177.643 176.870 -0.730 0.000 1.074 86 L CA 1.495 55.870 54.840 -0.776 0.000 0.748 86 L CB -0.498 40.625 42.059 -1.559 0.000 0.905 86 L HN 0.477 nan 8.230 nan 0.000 0.439 87 W N -0.720 120.559 121.300 -0.035 0.000 2.684 87 W HA 0.566 5.275 4.660 0.083 0.000 0.381 87 W C 0.933 177.441 176.519 -0.018 0.000 0.975 87 W CA 0.340 57.675 57.345 -0.017 0.000 1.789 87 W CB -1.048 28.400 29.460 -0.019 0.000 1.161 87 W HN 0.233 nan 8.180 nan 0.000 0.564 88 G N 1.940 110.800 108.800 0.100 0.000 2.698 88 G HA2 -0.332 3.679 3.960 0.085 0.000 0.233 88 G HA3 -0.332 3.679 3.960 0.085 0.000 0.233 88 G C -0.887 174.083 174.900 0.117 0.000 1.352 88 G CA -0.559 44.604 45.100 0.106 0.000 0.879 88 G HN 0.100 nan 8.290 nan 0.000 0.567 89 F N 2.474 122.440 119.950 0.025 0.000 2.566 89 F HA 0.482 5.058 4.527 0.083 0.000 0.349 89 F C 0.342 176.166 175.800 0.040 0.000 1.245 89 F CA -0.142 57.867 58.000 0.013 0.000 1.169 89 F CB 0.375 39.439 39.000 0.106 0.000 1.470 89 F HN 0.362 nan 8.300 nan 0.000 0.634 90 D N 7.592 127.852 120.400 -0.234 0.000 2.408 90 D HA 0.276 4.967 4.640 0.085 0.000 0.261 90 D C -2.108 174.010 176.300 -0.304 0.000 1.190 90 D CA -2.025 51.875 54.000 -0.168 0.000 0.910 90 D CB 1.843 42.627 40.800 -0.026 0.000 1.097 90 D HN 0.194 nan 8.370 nan 0.000 0.522 91 P HA -0.091 nan 4.420 nan 0.000 0.218 91 P C 1.104 178.283 177.300 -0.202 0.000 1.149 91 P CA 0.690 63.601 63.100 -0.315 0.000 0.817 91 P CB 0.727 32.295 31.700 -0.220 0.000 0.785 92 E N -0.162 119.946 120.200 -0.153 0.000 2.031 92 E HA -0.165 4.236 4.350 0.085 0.000 0.193 92 E C 1.854 178.354 176.600 -0.167 0.000 0.994 92 E CA 0.989 57.312 56.400 -0.129 0.000 0.800 92 E CB -1.108 28.534 29.700 -0.096 0.000 0.752 92 E HN 0.258 nan 8.360 nan 0.000 0.447 93 I N -1.051 119.389 120.570 -0.217 0.000 2.546 93 I HA -0.092 4.129 4.170 0.085 0.000 0.255 93 I C 1.942 177.889 176.117 -0.284 0.000 1.163 93 I CA 1.362 62.473 61.300 -0.315 0.000 1.457 93 I CB -0.061 37.621 38.000 -0.530 0.000 1.092 93 I HN 0.078 nan 8.210 nan 0.000 0.434 94 A N 2.624 125.314 122.820 -0.217 0.000 1.933 94 A HA -0.240 4.131 4.320 0.085 0.000 0.218 94 A C 2.317 179.805 177.584 -0.160 0.000 1.175 94 A CA 1.867 53.803 52.037 -0.169 0.000 0.628 94 A CB -0.754 18.035 19.000 -0.351 0.000 0.814 94 A HN 0.702 nan 8.150 nan 0.000 0.444 95 K N 0.196 120.498 120.400 -0.163 0.000 2.574 95 K HA -0.080 4.291 4.320 0.085 0.000 0.193 95 K C 1.091 177.632 176.600 -0.097 0.000 1.035 95 K CA 1.637 57.849 56.287 -0.126 0.000 0.982 95 K CB -0.536 31.899 32.500 -0.109 0.000 0.795 95 K HN 0.493 nan 8.250 nan 0.000 0.491 96 T N -2.488 112.007 114.554 -0.098 0.000 3.001 96 T HA 0.189 4.590 4.350 0.085 0.000 0.251 96 T C 0.368 175.039 174.700 -0.047 0.000 1.040 96 T CA -0.581 61.471 62.100 -0.081 0.000 0.985 96 T CB 0.252 69.055 68.868 -0.108 0.000 1.011 96 T HN -0.041 nan 8.240 nan 0.000 0.509 97 K N 1.786 122.185 120.400 -0.002 0.000 2.139 97 K HA 0.750 5.121 4.320 0.085 0.000 0.243 97 K C 0.104 176.744 176.600 0.067 0.000 0.983 97 K CA -0.938 55.391 56.287 0.070 0.000 0.890 97 K CB 1.967 34.594 32.500 0.212 0.000 1.090 97 K HN 0.508 nan 8.250 nan 0.000 0.445 98 I N -3.352 117.234 120.570 0.026 0.000 3.343 98 I HA 0.628 4.849 4.170 0.085 0.000 0.315 98 I C -0.883 175.183 176.117 -0.084 0.000 1.153 98 I CA -1.383 59.862 61.300 -0.091 0.000 0.952 98 I CB 2.128 39.972 38.000 -0.260 0.000 1.287 98 I HN 0.070 nan 8.210 nan 0.000 0.472 99 V N 1.411 121.209 119.914 -0.193 0.000 2.709 99 V HA 0.470 4.641 4.120 0.085 0.000 0.308 99 V C -1.421 174.558 176.094 -0.193 0.000 1.062 99 V CA -0.416 61.818 62.300 -0.111 0.000 0.901 99 V CB 1.803 33.650 31.823 0.040 0.000 1.003 99 V HN 0.588 nan 8.190 nan 0.000 0.425 100 Y N 2.655 122.966 120.300 0.017 0.000 2.377 100 Y HA 0.562 5.163 4.550 0.086 0.000 0.339 100 Y C -0.121 175.818 175.900 0.064 0.000 1.011 100 Y CA -0.553 57.584 58.100 0.061 0.000 1.093 100 Y CB 1.898 40.394 38.460 0.061 0.000 1.201 100 Y HN 0.559 nan 8.280 nan 0.000 0.455 101 F N 3.396 123.479 119.950 0.221 0.000 2.443 101 F HA 0.146 4.723 4.527 0.082 0.000 0.353 101 F C 0.946 176.819 175.800 0.122 0.000 1.101 101 F CA 0.343 58.427 58.000 0.139 0.000 1.226 101 F CB 0.810 39.874 39.000 0.107 0.000 1.140 101 F HN 0.612 nan 8.300 nan 0.000 0.557 102 M N 1.218 121.023 119.600 0.342 0.000 2.999 102 M HA 0.115 4.646 4.480 0.085 0.000 0.246 102 M C 0.111 176.526 176.300 0.191 0.000 1.478 102 M CA 0.493 55.916 55.300 0.204 0.000 1.243 102 M CB 0.626 33.305 32.600 0.131 0.000 1.213 102 M HN 0.631 nan 8.290 nan 0.000 0.564 103 T N -0.881 113.813 114.554 0.233 0.000 2.883 103 T HA 0.739 5.140 4.350 0.085 0.000 0.301 103 T C -0.898 173.931 174.700 0.215 0.000 1.158 103 T CA -0.797 61.403 62.100 0.167 0.000 1.007 103 T CB 2.319 71.249 68.868 0.103 0.000 1.186 103 T HN 0.108 nan 8.240 nan 0.000 0.499 104 I N 1.251 121.890 120.570 0.116 0.000 2.607 104 I HA 0.645 4.866 4.170 0.085 0.000 0.290 104 I C -1.404 174.745 176.117 0.053 0.000 1.129 104 I CA -0.566 60.794 61.300 0.101 0.000 1.042 104 I CB 2.263 40.261 38.000 -0.002 0.000 1.242 104 I HN 0.745 nan 8.210 nan 0.000 0.421 105 D N 4.070 124.500 120.400 0.050 0.000 2.609 105 D HA 0.377 5.068 4.640 0.085 0.000 0.239 105 D C -1.013 175.290 176.300 0.005 0.000 1.229 105 D CA -0.547 53.467 54.000 0.023 0.000 0.808 105 D CB 1.775 42.592 40.800 0.028 0.000 1.448 105 D HN 0.429 nan 8.370 nan 0.000 0.433 106 K N -0.259 120.135 120.400 -0.010 0.000 3.148 106 K HA -0.140 4.231 4.320 0.085 0.000 0.267 106 K C -0.297 176.263 176.600 -0.065 0.000 0.996 106 K CA 0.595 56.866 56.287 -0.027 0.000 0.737 106 K CB -1.573 30.920 32.500 -0.012 0.000 1.308 106 K HN 0.254 nan 8.250 nan 0.000 0.470 107 V N -0.509 119.341 119.914 -0.108 0.000 2.481 107 V HA 0.531 4.702 4.120 0.085 0.000 0.286 107 V C -0.288 175.598 176.094 -0.348 0.000 1.042 107 V CA -0.371 61.785 62.300 -0.240 0.000 0.928 107 V CB 1.305 32.961 31.823 -0.278 0.000 0.986 107 V HN 0.291 nan 8.190 nan 0.000 0.462 108 K N 5.844 125.979 120.400 -0.443 0.000 2.468 108 K HA 0.569 4.940 4.320 0.085 0.000 0.252 108 K C -1.743 174.588 176.600 -0.448 0.000 0.932 108 K CA -0.283 55.795 56.287 -0.348 0.000 0.794 108 K CB 2.446 34.870 32.500 -0.128 0.000 1.241 108 K HN 0.640 nan 8.250 nan 0.000 0.428 109 F N 1.734 121.722 119.950 0.064 0.000 2.444 109 F HA 0.439 5.017 4.527 0.084 0.000 0.342 109 F C 1.334 177.174 175.800 0.066 0.000 1.121 109 F CA -0.674 57.371 58.000 0.075 0.000 0.997 109 F CB 1.651 40.703 39.000 0.087 0.000 1.130 109 F HN 0.400 nan 8.300 nan 0.000 0.454 110 R N 2.147 122.779 120.500 0.220 0.000 2.225 110 R HA 0.426 4.817 4.340 0.085 0.000 0.194 110 R C -0.309 176.073 176.300 0.136 0.000 0.949 110 R CA 0.338 56.523 56.100 0.142 0.000 1.088 110 R CB 0.747 31.100 30.300 0.090 0.000 1.106 110 R HN 0.463 nan 8.270 nan 0.000 0.566 111 I N 3.035 123.696 120.570 0.152 0.000 2.533 111 I HA 0.308 4.529 4.170 0.085 0.000 0.290 111 I C -2.422 173.782 176.117 0.147 0.000 1.056 111 I CA -2.653 58.722 61.300 0.125 0.000 1.057 111 I CB 2.473 40.529 38.000 0.093 0.000 1.240 111 I HN -0.150 nan 8.210 nan 0.000 0.423 112 P HA 0.120 nan 4.420 nan 0.000 0.271 112 P C -0.639 176.751 177.300 0.150 0.000 1.216 112 P CA -0.088 63.101 63.100 0.148 0.000 0.771 112 P CB 1.323 33.107 31.700 0.140 0.000 0.864 113 V N 3.837 123.866 119.914 0.191 0.000 2.439 113 V HA 0.461 4.632 4.120 0.085 0.000 0.282 113 V C 0.984 177.213 176.094 0.225 0.000 1.039 113 V CA 0.051 62.459 62.300 0.180 0.000 0.913 113 V CB 1.228 33.168 31.823 0.196 0.000 0.983 113 V HN 0.885 nan 8.190 nan 0.000 0.460 114 T N 3.209 117.845 114.554 0.137 0.000 2.838 114 T HA 0.630 5.031 4.350 0.085 0.000 0.292 114 T C -3.133 171.576 174.700 0.014 0.000 1.113 114 T CA -2.556 59.602 62.100 0.096 0.000 1.008 114 T CB 2.104 71.001 68.868 0.048 0.000 1.259 114 T HN 0.324 nan 8.240 nan 0.000 0.520 115 P HA 0.337 nan 4.420 nan 0.000 0.264 115 P C 1.045 178.331 177.300 -0.024 0.000 1.193 115 P CA 1.553 64.604 63.100 -0.082 0.000 0.763 115 P CB 0.230 31.852 31.700 -0.130 0.000 0.810 116 G N 1.752 110.552 108.800 -0.000 0.000 2.213 116 G HA2 -0.166 3.845 3.960 0.085 0.000 0.226 116 G HA3 -0.166 3.845 3.960 0.085 0.000 0.226 116 G C -0.035 174.857 174.900 -0.014 0.000 0.992 116 G CA -0.372 44.726 45.100 -0.004 0.000 0.632 116 G HN 0.488 nan 8.290 nan 0.000 0.511 117 D N 0.086 120.476 120.400 -0.018 0.000 2.313 117 D HA 0.528 5.219 4.640 0.085 0.000 0.247 117 D C 0.606 176.873 176.300 -0.056 0.000 1.094 117 D CA -0.217 53.763 54.000 -0.035 0.000 0.925 117 D CB 0.942 41.725 40.800 -0.028 0.000 1.188 117 D HN 0.348 nan 8.370 nan 0.000 0.430 118 R N 2.232 122.684 120.500 -0.079 0.000 2.272 118 R HA 0.277 4.668 4.340 0.085 0.000 0.323 118 R C -1.064 175.159 176.300 -0.130 0.000 1.002 118 R CA -0.790 55.246 56.100 -0.106 0.000 0.900 118 R CB 0.149 30.336 30.300 -0.188 0.000 1.151 118 R HN 0.185 nan 8.270 nan 0.000 0.507 119 L N 4.207 125.335 121.223 -0.160 0.000 2.363 119 L HA 0.228 4.619 4.340 0.085 0.000 0.286 119 L C -0.295 176.321 176.870 -0.423 0.000 1.106 119 L CA 0.432 55.106 54.840 -0.276 0.000 0.859 119 L CB 0.825 42.665 42.059 -0.364 0.000 1.223 119 L HN 0.602 nan 8.230 nan 0.000 0.446 120 E N 4.260 124.290 120.200 -0.284 0.000 2.174 120 E HA 0.215 4.616 4.350 0.085 0.000 0.282 120 E C -1.422 175.050 176.600 -0.214 0.000 0.992 120 E CA -0.577 55.688 56.400 -0.225 0.000 0.803 120 E CB 0.588 30.266 29.700 -0.038 0.000 1.090 120 E HN 0.557 nan 8.360 nan 0.000 0.396 121 Y N 3.096 123.406 120.300 0.016 0.000 2.326 121 Y HA 0.248 4.850 4.550 0.085 0.000 0.337 121 Y C 0.127 175.955 175.900 -0.120 0.000 1.023 121 Y CA -0.736 57.375 58.100 0.019 0.000 1.143 121 Y CB 1.071 39.531 38.460 0.000 0.000 1.183 121 Y HN 0.431 nan 8.280 nan 0.000 0.485 122 H N 5.228 124.410 119.070 0.187 0.000 2.792 122 H HA 0.344 4.951 4.556 0.085 0.000 0.298 122 H C -1.097 174.296 175.328 0.109 0.000 1.042 122 H CA -0.488 55.630 56.048 0.117 0.000 1.300 122 H CB 1.132 30.942 29.762 0.079 0.000 1.431 122 H HN 0.413 nan 8.280 nan 0.000 0.496 123 L N 3.227 124.543 121.223 0.156 0.000 2.365 123 L HA 0.350 4.741 4.340 0.085 0.000 0.273 123 L C 0.375 177.308 176.870 0.104 0.000 1.000 123 L CA -0.596 54.316 54.840 0.120 0.000 0.819 123 L CB 2.336 44.444 42.059 0.080 0.000 1.284 123 L HN 0.717 nan 8.230 nan 0.000 0.418 124 E N 1.586 121.848 120.200 0.103 0.000 2.336 124 E HA 0.615 5.016 4.350 0.085 0.000 0.267 124 E C -1.370 175.297 176.600 0.113 0.000 0.906 124 E CA -0.868 55.592 56.400 0.101 0.000 0.781 124 E CB 2.348 32.102 29.700 0.090 0.000 1.261 124 E HN 0.173 nan 8.360 nan 0.000 0.436 125 V N 3.280 123.271 119.914 0.129 0.000 2.488 125 V HA 0.046 4.217 4.120 0.085 0.000 0.277 125 V C 0.973 177.126 176.094 0.099 0.000 1.046 125 V CA -0.060 62.334 62.300 0.156 0.000 0.986 125 V CB 0.617 32.557 31.823 0.195 0.000 0.989 125 V HN 0.719 nan 8.190 nan 0.000 0.475 126 L N 3.328 124.599 121.223 0.081 0.000 2.316 126 L HA 0.358 4.749 4.340 0.085 0.000 0.207 126 L C 0.893 177.767 176.870 0.007 0.000 1.070 126 L CA 0.641 55.506 54.840 0.042 0.000 0.820 126 L CB 0.117 42.200 42.059 0.040 0.000 0.992 126 L HN 0.634 nan 8.230 nan 0.000 0.466 127 K N -0.379 120.015 120.400 -0.009 0.000 2.639 127 K HA 0.335 4.706 4.320 0.085 0.000 0.279 127 K C -1.836 174.662 176.600 -0.171 0.000 0.976 127 K CA -0.632 55.595 56.287 -0.101 0.000 0.861 127 K CB 1.785 34.224 32.500 -0.101 0.000 1.436 127 K HN 0.184 nan 8.250 nan 0.000 0.400 128 H N 0.406 119.202 119.070 -0.455 0.000 3.094 128 H HA 0.579 5.187 4.556 0.086 0.000 0.346 128 H C -1.953 173.007 175.328 -0.614 0.000 1.238 128 H CA -0.938 54.636 56.048 -0.791 0.000 1.209 128 H CB 1.866 30.564 29.762 -1.773 0.000 1.911 128 H HN 0.554 nan 8.280 nan 0.000 0.540 129 K N 2.909 123.006 120.400 -0.505 0.000 2.589 129 K HA 0.449 4.820 4.320 0.085 0.000 0.253 129 K C 0.504 177.010 176.600 -0.157 0.000 0.974 129 K CA 0.230 56.322 56.287 -0.325 0.000 0.835 129 K CB 1.347 33.700 32.500 -0.245 0.000 1.272 129 K HN 1.269 nan 8.250 nan 0.000 0.444 130 G N 3.571 112.326 108.800 -0.076 0.000 2.596 130 G HA2 -0.336 3.675 3.960 0.085 0.000 0.304 130 G HA3 -0.336 3.675 3.960 0.085 0.000 0.304 130 G C 0.557 175.516 174.900 0.099 0.000 1.189 130 G CA 0.569 45.679 45.100 0.016 0.000 0.986 130 G HN 0.521 nan 8.290 nan 0.000 0.548 131 M N 0.590 120.258 119.600 0.112 0.000 2.502 131 M HA 0.369 4.900 4.480 0.085 0.000 0.243 131 M C 1.244 177.688 176.300 0.241 0.000 1.130 131 M CA 0.501 55.901 55.300 0.167 0.000 1.055 131 M CB -0.199 32.474 32.600 0.122 0.000 1.457 131 M HN 0.339 nan 8.290 nan 0.000 0.488 132 I N 0.441 121.098 120.570 0.144 0.000 2.301 132 I HA 0.079 4.300 4.170 0.085 0.000 0.292 132 I C -1.075 175.083 176.117 0.068 0.000 1.046 132 I CA -0.220 61.148 61.300 0.114 0.000 1.282 132 I CB 0.316 38.330 38.000 0.022 0.000 1.409 132 I HN 0.100 nan 8.210 nan 0.000 0.484 133 W N 5.358 126.637 121.300 -0.036 0.000 2.587 133 W HA 0.475 5.188 4.660 0.087 0.000 0.324 133 W C -0.162 176.348 176.519 -0.016 0.000 1.040 133 W CA -0.543 56.790 57.345 -0.021 0.000 1.222 133 W CB 1.312 30.720 29.460 -0.086 0.000 1.381 133 W HN 0.346 nan 8.180 nan 0.000 0.483 134 Q N 3.462 123.357 119.800 0.159 0.000 2.341 134 Q HA 0.595 4.986 4.340 0.085 0.000 0.268 134 Q C -1.003 175.075 176.000 0.129 0.000 1.013 134 Q CA -0.535 55.336 55.803 0.112 0.000 0.798 134 Q CB 1.506 30.274 28.738 0.050 0.000 1.253 134 Q HN 0.513 nan 8.270 nan 0.000 0.457 135 V N 0.278 120.267 119.914 0.124 0.000 3.113 135 V HA 1.070 5.241 4.120 0.085 0.000 0.316 135 V C -0.275 175.873 176.094 0.090 0.000 1.125 135 V CA -0.321 62.048 62.300 0.115 0.000 1.026 135 V CB 1.843 33.735 31.823 0.114 0.000 1.080 135 V HN 0.758 nan 8.190 nan 0.000 0.444 136 G N -1.148 107.704 108.800 0.086 0.000 2.698 136 G HA2 0.900 4.911 3.960 0.085 0.000 0.293 136 G HA3 0.900 4.911 3.960 0.085 0.000 0.293 136 G C -0.454 174.497 174.900 0.085 0.000 1.437 136 G CA 0.097 45.243 45.100 0.077 0.000 0.852 136 G HN 1.829 nan 8.290 nan 0.000 0.499 137 G N -1.003 107.849 108.800 0.086 0.000 2.452 137 G HA2 0.779 4.790 3.960 0.085 0.000 0.224 137 G HA3 0.779 4.790 3.960 0.085 0.000 0.224 137 G C -0.345 174.616 174.900 0.102 0.000 1.208 137 G CA 1.171 46.333 45.100 0.103 0.000 0.946 137 G HN 1.880 nan 8.290 nan 0.000 0.481 138 T N -2.493 112.146 114.554 0.143 0.000 2.812 138 T HA 0.886 5.287 4.350 0.085 0.000 0.294 138 T C -0.568 174.261 174.700 0.216 0.000 1.159 138 T CA 0.182 62.361 62.100 0.131 0.000 1.008 138 T CB 1.630 70.533 68.868 0.058 0.000 1.289 138 T HN 2.195 nan 8.240 nan 0.000 0.514 139 A N 0.651 123.584 122.820 0.187 0.000 2.355 139 A HA 0.780 5.151 4.320 0.085 0.000 0.317 139 A C -0.734 176.924 177.584 0.123 0.000 1.094 139 A CA -0.780 51.376 52.037 0.199 0.000 0.764 139 A CB 1.331 20.470 19.000 0.232 0.000 1.230 139 A HN 0.796 nan 8.150 nan 0.000 0.448 140 Q N 0.436 120.296 119.800 0.101 0.000 2.397 140 Q HA 0.648 5.039 4.340 0.085 0.000 0.275 140 Q C -1.517 174.489 176.000 0.011 0.000 1.090 140 Q CA -0.888 54.946 55.803 0.051 0.000 0.809 140 Q CB 3.025 31.781 28.738 0.029 0.000 1.362 140 Q HN 0.480 nan 8.270 nan 0.000 0.431 141 V N 2.051 121.966 119.914 0.002 0.000 2.443 141 V HA 0.169 4.340 4.120 0.085 0.000 0.293 141 V C -0.453 175.630 176.094 -0.018 0.000 1.021 141 V CA -0.497 61.791 62.300 -0.019 0.000 0.848 141 V CB 1.506 33.325 31.823 -0.007 0.000 0.998 141 V HN 0.939 nan 8.190 nan 0.000 0.424 142 D N 4.393 124.773 120.400 -0.034 0.000 2.697 142 D HA -0.169 4.522 4.640 0.085 0.000 0.238 142 D C 1.300 177.587 176.300 -0.022 0.000 1.152 142 D CA 2.072 56.053 54.000 -0.031 0.000 0.666 142 D CB -1.041 39.743 40.800 -0.027 0.000 1.037 142 D HN 1.512 nan 8.370 nan 0.000 0.423 143 G N -0.356 108.432 108.800 -0.020 0.000 2.245 143 G HA2 -0.368 3.643 3.960 0.085 0.000 0.264 143 G HA3 -0.368 3.643 3.960 0.085 0.000 0.264 143 G C 0.411 175.292 174.900 -0.032 0.000 0.985 143 G CA 0.788 45.872 45.100 -0.026 0.000 0.625 143 G HN 0.631 nan 8.290 nan 0.000 0.536 144 K N 0.339 120.728 120.400 -0.018 0.000 2.138 144 K HA 0.596 4.967 4.320 0.085 0.000 0.263 144 K C 0.185 176.783 176.600 -0.003 0.000 0.965 144 K CA -0.850 55.431 56.287 -0.010 0.000 0.868 144 K CB 2.653 35.155 32.500 0.004 0.000 1.083 144 K HN 0.007 nan 8.250 nan 0.000 0.443 145 V N 3.686 123.599 119.914 -0.003 0.000 2.479 145 V HA -0.041 4.130 4.120 0.085 0.000 0.281 145 V C 1.180 177.302 176.094 0.047 0.000 1.031 145 V CA 0.084 62.392 62.300 0.013 0.000 1.038 145 V CB 0.864 32.689 31.823 0.003 0.000 0.981 145 V HN 0.759 nan 8.190 nan 0.000 0.478 146 V N 2.206 122.166 119.914 0.077 0.000 3.565 146 V HA 0.764 4.935 4.120 0.085 0.000 0.260 146 V C 0.578 176.774 176.094 0.171 0.000 1.231 146 V CA 0.757 63.129 62.300 0.121 0.000 1.100 146 V CB 0.082 31.983 31.823 0.131 0.000 0.807 146 V HN 0.971 nan 8.190 nan 0.000 0.454 147 A N -0.220 122.680 122.820 0.134 0.000 2.599 147 A HA 0.778 5.149 4.320 0.085 0.000 0.294 147 A C -1.191 176.411 177.584 0.030 0.000 1.055 147 A CA -0.694 51.400 52.037 0.094 0.000 0.683 147 A CB 1.341 20.477 19.000 0.228 0.000 1.278 147 A HN 0.420 nan 8.150 nan 0.000 0.412 148 E N -0.311 119.849 120.200 -0.066 0.000 2.312 148 E HA 0.789 5.190 4.350 0.085 0.000 0.267 148 E C -0.500 176.055 176.600 -0.075 0.000 0.894 148 E CA -0.740 55.636 56.400 -0.039 0.000 0.773 148 E CB 2.486 32.160 29.700 -0.043 0.000 1.241 148 E HN 1.486 nan 8.360 nan 0.000 0.432 149 A N 1.813 124.627 122.820 -0.009 0.000 2.567 149 A HA 0.523 4.894 4.320 0.085 0.000 0.291 149 A C -1.648 175.962 177.584 0.044 0.000 1.048 149 A CA -0.822 51.215 52.037 0.001 0.000 0.661 149 A CB 1.526 20.541 19.000 0.025 0.000 1.288 149 A HN 0.556 nan 8.150 nan 0.000 0.424 150 E N -0.330 119.902 120.200 0.054 0.000 2.314 150 E HA 0.652 5.053 4.350 0.085 0.000 0.272 150 E C -1.572 175.092 176.600 0.108 0.000 0.884 150 E CA -0.759 55.684 56.400 0.071 0.000 0.753 150 E CB 2.630 32.361 29.700 0.051 0.000 1.213 150 E HN 0.954 nan 8.360 nan 0.000 0.432 151 L N -1.044 120.253 121.223 0.124 0.000 2.622 151 L HA 0.649 5.040 4.340 0.085 0.000 0.258 151 L C -1.373 175.573 176.870 0.128 0.000 0.996 151 L CA -0.854 54.093 54.840 0.179 0.000 0.858 151 L CB 1.784 44.016 42.059 0.288 0.000 1.449 151 L HN 0.381 nan 8.230 nan 0.000 0.411 152 K N 1.263 121.748 120.400 0.142 0.000 2.426 152 K HA 0.943 5.314 4.320 0.085 0.000 0.254 152 K C -1.430 175.218 176.600 0.079 0.000 0.936 152 K CA -0.323 56.026 56.287 0.103 0.000 0.801 152 K CB 2.023 34.580 32.500 0.095 0.000 1.139 152 K HN 1.112 nan 8.250 nan 0.000 0.424 153 A N 3.927 126.769 122.820 0.036 0.000 2.479 153 A HA 0.743 5.114 4.320 0.085 0.000 0.296 153 A C -1.441 176.180 177.584 0.062 0.000 1.121 153 A CA -0.934 51.094 52.037 -0.014 0.000 0.743 153 A CB 1.681 20.563 19.000 -0.196 0.000 1.323 153 A HN 0.797 nan 8.150 nan 0.000 0.415 154 M N 1.691 121.339 119.600 0.081 0.000 2.326 154 M HA 0.623 5.154 4.480 0.085 0.000 0.306 154 M C -1.856 174.495 176.300 0.085 0.000 1.054 154 M CA -0.545 54.818 55.300 0.106 0.000 0.922 154 M CB 1.057 33.736 32.600 0.131 0.000 1.632 154 M HN 0.610 nan 8.290 nan 0.000 0.436 155 I N 4.123 124.705 120.570 0.020 0.000 2.365 155 I HA 0.612 4.832 4.170 0.085 0.000 0.291 155 I C -0.063 176.102 176.117 0.080 0.000 1.004 155 I CA -0.326 60.947 61.300 -0.045 0.000 1.311 155 I CB 1.480 39.348 38.000 -0.220 0.000 1.401 155 I HN 0.828 nan 8.210 nan 0.000 0.491 156 A N 4.811 127.689 122.820 0.098 0.000 2.515 156 A HA 0.610 4.981 4.320 0.085 0.000 0.296 156 A C -0.869 176.767 177.584 0.085 0.000 1.094 156 A CA -0.631 51.489 52.037 0.138 0.000 0.718 156 A CB 1.566 20.734 19.000 0.280 0.000 1.307 156 A HN 0.627 nan 8.150 nan 0.000 0.408 157 E N 1.330 121.573 120.200 0.073 0.000 2.180 157 E HA 0.323 4.724 4.350 0.085 0.000 0.283 157 E C 0.665 177.286 176.600 0.034 0.000 1.061 157 E CA -0.232 56.186 56.400 0.030 0.000 0.861 157 E CB 0.323 30.033 29.700 0.017 0.000 1.056 157 E HN 0.597 nan 8.360 nan 0.000 0.407 158 R N 0.000 120.504 120.500 0.007 0.000 2.786 158 R HA 0.000 4.391 4.340 0.085 0.000 0.208 158 R CA 0.000 56.102 56.100 0.003 0.000 0.921 158 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535