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 3ks2_1_R DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.001 19.000 0.001 0.000 0.831 19 I N -0.702 119.868 120.570 0.001 0.000 4.519 19 I HA -0.424 3.746 4.170 0.000 0.000 0.056 19 I C 0.566 176.685 176.117 0.002 0.000 0.610 19 I CA 2.955 64.256 61.300 0.002 0.000 0.951 19 I CB -1.548 36.453 38.000 0.002 0.000 0.858 19 I HN 1.766 nan 8.210 nan 0.000 0.164 20 N N -0.481 118.221 118.700 0.002 0.000 4.875 20 N HA -0.261 4.479 4.740 0.000 0.000 0.299 20 N C 0.357 175.869 175.510 0.004 0.000 0.905 20 N CA 1.906 54.958 53.050 0.003 0.000 1.035 20 N CB -1.202 37.287 38.487 0.003 0.000 0.829 20 N HN 0.471 nan 8.380 nan 0.000 0.545 21 S N -1.080 114.622 115.700 0.005 0.000 3.039 21 S HA 0.621 5.091 4.470 0.000 0.000 0.251 21 S C 0.712 175.316 174.600 0.006 0.000 1.064 21 S CA 1.585 59.789 58.200 0.006 0.000 0.822 21 S CB -0.215 62.989 63.200 0.007 0.000 0.802 21 S HN 1.609 nan 8.310 nan 0.000 0.519 22 G N 0.911 109.714 108.800 0.006 0.000 2.298 22 G HA2 0.290 4.251 3.960 0.000 0.000 0.309 22 G HA3 0.290 4.251 3.960 0.000 0.000 0.309 22 G C -0.783 174.121 174.900 0.006 0.000 1.279 22 G CA -0.428 44.675 45.100 0.005 0.000 1.042 22 G HN 0.810 nan 8.290 nan 0.000 0.480 23 A N 0.918 123.741 122.820 0.006 0.000 2.797 23 A HA 0.701 5.021 4.320 0.000 0.000 0.296 23 A C 0.863 178.451 177.584 0.007 0.000 1.580 23 A CA 1.520 53.560 52.037 0.006 0.000 1.277 23 A CB -1.161 17.842 19.000 0.005 0.000 1.101 23 A HN 2.177 nan 8.150 nan 0.000 0.562 24 T N -1.096 113.462 114.554 0.008 0.000 2.754 24 T HA 0.742 5.092 4.350 0.000 0.000 0.296 24 T C -0.480 174.227 174.700 0.011 0.000 1.205 24 T CA -0.206 61.900 62.100 0.010 0.000 1.009 24 T CB 1.329 70.203 68.868 0.010 0.000 1.368 24 T HN 1.615 nan 8.240 nan 0.000 0.509 25 L N -1.890 119.341 121.223 0.013 0.000 4.963 25 L HA 0.267 4.607 4.340 0.000 0.000 0.271 25 L C -0.641 176.239 176.870 0.017 0.000 1.136 25 L CA -0.982 53.867 54.840 0.015 0.000 1.276 25 L CB -1.475 40.592 42.059 0.013 0.000 1.659 25 L HN 0.947 nan 8.230 nan 0.000 0.630 26 K N 2.151 122.564 120.400 0.020 0.000 4.868 26 K HA -0.141 4.179 4.320 0.000 0.000 0.314 26 K C 0.508 177.123 176.600 0.025 0.000 0.932 26 K CA 1.622 57.922 56.287 0.022 0.000 0.998 26 K CB -0.333 32.178 32.500 0.018 0.000 1.704 26 K HN 0.960 nan 8.250 nan 0.000 0.426 27 D N 0.828 121.247 120.400 0.033 0.000 2.278 27 D HA -0.019 4.621 4.640 0.000 0.000 0.240 27 D C 1.006 177.328 176.300 0.036 0.000 1.347 27 D CA 0.088 54.110 54.000 0.036 0.000 0.945 27 D CB 0.373 41.202 40.800 0.047 0.000 1.175 27 D HN 0.298 nan 8.370 nan 0.000 0.519 28 I N -1.621 118.971 120.570 0.036 0.000 5.698 28 I HA -0.247 3.924 4.170 0.000 0.000 0.126 28 I C 0.862 177.009 176.117 0.049 0.000 1.816 28 I CA -0.068 61.252 61.300 0.034 0.000 2.037 28 I CB -2.407 35.608 38.000 0.025 0.000 3.379 28 I HN 0.349 nan 8.210 nan 0.000 0.169 29 N N 1.345 120.090 118.700 0.074 0.000 2.364 29 N HA 0.085 4.825 4.740 0.000 0.000 0.183 29 N C 1.213 176.765 175.510 0.070 0.000 1.022 29 N CA 1.072 54.199 53.050 0.128 0.000 0.883 29 N CB 0.037 38.641 38.487 0.195 0.000 0.965 29 N HN 0.745 nan 8.380 nan 0.000 0.438 30 A N 1.140 123.967 122.820 0.012 0.000 2.580 30 A HA 0.035 4.355 4.320 0.000 0.000 0.244 30 A C 0.350 177.867 177.584 -0.111 0.000 1.045 30 A CA 0.384 52.376 52.037 -0.075 0.000 0.761 30 A CB -0.319 18.659 19.000 -0.036 0.000 0.962 30 A HN 0.219 nan 8.150 nan 0.000 0.512 31 I N 4.416 124.845 120.570 -0.235 0.000 2.354 31 I HA 0.256 4.426 4.170 0.000 0.000 0.292 31 I C -1.957 174.095 176.117 -0.108 0.000 0.989 31 I CA -2.040 59.161 61.300 -0.164 0.000 1.188 31 I CB 1.416 39.273 38.000 -0.238 0.000 1.342 31 I HN 0.462 nan 8.210 nan 0.000 0.457 32 P HA -0.016 nan 4.420 nan 0.000 0.266 32 P C -0.014 177.270 177.300 -0.028 0.000 1.186 32 P CA 0.064 63.146 63.100 -0.030 0.000 0.767 32 P CB 0.701 32.394 31.700 -0.012 0.000 0.820 33 D N 0.721 121.110 120.400 -0.019 0.000 2.144 33 D HA -0.152 4.488 4.640 0.000 0.000 0.200 33 D C 1.385 177.687 176.300 0.003 0.000 0.978 33 D CA 1.212 55.208 54.000 -0.007 0.000 0.833 33 D CB -0.444 40.352 40.800 -0.006 0.000 0.961 33 D HN 0.574 nan 8.370 nan 0.000 0.470 34 D N 0.141 120.540 120.400 -0.001 0.000 2.309 34 D HA -0.184 4.457 4.640 0.000 0.000 0.212 34 D C 1.885 178.186 176.300 0.002 0.000 0.968 34 D CA 0.542 54.542 54.000 -0.000 0.000 0.882 34 D CB -0.226 40.573 40.800 -0.003 0.000 0.918 34 D HN 0.278 nan 8.370 nan 0.000 0.503 35 M N -0.807 118.798 119.600 0.007 0.000 2.447 35 M HA 0.062 4.542 4.480 0.000 0.000 0.266 35 M C 2.128 178.446 176.300 0.030 0.000 1.120 35 M CA 0.196 55.507 55.300 0.019 0.000 1.166 35 M CB 0.094 32.708 32.600 0.023 0.000 1.349 35 M HN -0.093 nan 8.290 nan 0.000 0.463 36 M N 1.205 120.822 119.600 0.029 0.000 2.149 36 M HA -0.228 4.252 4.480 0.000 0.000 0.261 36 M C 1.065 177.413 176.300 0.079 0.000 1.064 36 M CA 1.997 57.329 55.300 0.053 0.000 1.102 36 M CB -0.347 32.281 32.600 0.046 0.000 1.369 36 M HN 0.220 nan 8.290 nan 0.000 0.408 37 D N 0.014 120.453 120.400 0.066 0.000 2.097 37 D HA -0.144 4.497 4.640 0.000 0.000 0.197 37 D C 1.631 177.945 176.300 0.022 0.000 0.984 37 D CA 1.334 55.382 54.000 0.080 0.000 0.826 37 D CB -0.537 40.286 40.800 0.039 0.000 0.973 37 D HN 0.368 nan 8.370 nan 0.000 0.460 38 D N 0.356 120.728 120.400 -0.046 0.000 2.182 38 D HA -0.095 4.545 4.640 0.000 0.000 0.201 38 D C 2.236 178.393 176.300 -0.239 0.000 0.986 38 D CA 0.371 54.263 54.000 -0.181 0.000 0.847 38 D CB -0.167 40.573 40.800 -0.101 0.000 0.942 38 D HN 0.291 nan 8.370 nan 0.000 0.467 39 I N -0.124 120.401 120.570 -0.074 0.000 2.252 39 I HA -0.288 3.882 4.170 0.000 0.000 0.245 39 I C 2.275 178.239 176.117 -0.254 0.000 1.102 39 I CA 0.784 61.999 61.300 -0.141 0.000 1.385 39 I CB -0.309 37.665 38.000 -0.043 0.000 1.064 39 I HN -0.003 nan 8.210 nan 0.000 0.414 40 Y N 1.965 122.125 120.300 -0.233 0.000 2.114 40 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 40 Y C 2.865 178.622 175.900 -0.238 0.000 1.165 40 Y CA 1.738 59.719 58.100 -0.197 0.000 1.148 40 Y CB -0.549 37.929 38.460 0.031 0.000 0.972 40 Y HN 0.055 nan 8.280 nan 0.000 0.504 41 S N -0.458 115.076 115.700 -0.276 0.000 2.365 41 S HA -0.276 4.194 4.470 0.000 0.000 0.225 41 S C 1.823 176.184 174.600 -0.399 0.000 1.039 41 S CA 1.918 59.902 58.200 -0.359 0.000 1.033 41 S CB -0.863 62.096 63.200 -0.401 0.000 0.887 41 S HN 0.652 nan 8.310 nan 0.000 0.447 42 Y N 1.450 121.472 120.300 -0.464 0.000 2.224 42 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 42 Y C 2.685 178.158 175.900 -0.712 0.000 1.146 42 Y CA 0.604 58.289 58.100 -0.692 0.000 1.182 42 Y CB -0.536 37.120 38.460 -1.340 0.000 0.983 42 Y HN 0.284 nan 8.280 nan 0.000 0.524 43 A N -0.405 122.042 122.820 -0.622 0.000 1.902 43 A HA -0.242 4.078 4.320 0.000 0.000 0.217 43 A C 1.929 179.419 177.584 -0.155 0.000 1.181 43 A CA 1.622 53.321 52.037 -0.563 0.000 0.623 43 A CB -1.161 17.101 19.000 -1.230 0.000 0.818 43 A HN 0.508 nan 8.150 nan 0.000 0.443 44 Y N 0.734 120.843 120.300 -0.317 0.000 2.114 44 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 44 Y C 2.214 178.207 175.900 0.155 0.000 1.143 44 Y CA 1.516 59.592 58.100 -0.040 0.000 1.135 44 Y CB -0.625 37.702 38.460 -0.221 0.000 0.980 44 Y HN 0.362 nan 8.280 nan 0.000 0.499 45 D N -0.572 119.962 120.400 0.223 0.000 2.126 45 D HA -0.246 4.394 4.640 0.000 0.000 0.190 45 D C 2.272 178.807 176.300 0.391 0.000 1.001 45 D CA 1.767 55.931 54.000 0.273 0.000 0.841 45 D CB -0.749 40.262 40.800 0.353 0.000 0.949 45 D HN 0.383 nan 8.370 nan 0.000 0.446 46 F N -0.977 119.058 119.950 0.142 0.000 2.365 46 F HA -0.134 4.394 4.527 0.000 0.000 0.300 46 F C 2.228 178.133 175.800 0.175 0.000 1.090 46 F CA 0.165 58.262 58.000 0.162 0.000 1.408 46 F CB -0.145 38.998 39.000 0.240 0.000 1.060 46 F HN 0.045 nan 8.300 nan 0.000 0.534 47 Y N 1.318 121.783 120.300 0.274 0.000 2.114 47 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 47 Y C 2.367 178.296 175.900 0.049 0.000 1.119 47 Y CA 1.410 59.613 58.100 0.172 0.000 1.108 47 Y CB -0.398 38.194 38.460 0.221 0.000 0.995 47 Y HN -0.127 nan 8.280 nan 0.000 0.491 48 N N 0.963 119.598 118.700 -0.109 0.000 2.018 48 N HA -0.215 4.526 4.740 0.000 0.000 0.196 48 N C 1.196 176.616 175.510 -0.149 0.000 1.043 48 N CA 1.903 54.819 53.050 -0.224 0.000 0.856 48 N CB -0.593 37.791 38.487 -0.171 0.000 1.042 48 N HN 0.323 nan 8.380 nan 0.000 0.423 49 K N 0.556 120.918 120.400 -0.065 0.000 2.699 49 K HA 0.063 4.383 4.320 0.000 0.000 0.205 49 K C 1.030 177.580 176.600 -0.084 0.000 1.008 49 K CA 0.426 56.669 56.287 -0.072 0.000 1.100 49 K CB -0.492 31.964 32.500 -0.073 0.000 0.878 49 K HN 0.391 nan 8.250 nan 0.000 0.496 50 G N 1.336 110.080 108.800 -0.094 0.000 2.257 50 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 50 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 50 G C 0.175 175.054 174.900 -0.035 0.000 0.984 50 G CA 0.085 45.135 45.100 -0.084 0.000 0.626 50 G HN 0.417 nan 8.290 nan 0.000 0.540 51 R N 0.808 121.295 120.500 -0.022 0.000 2.893 51 R HA 0.332 4.672 4.340 0.000 0.000 0.243 51 R C 1.477 177.843 176.300 0.111 0.000 1.481 51 R CA -0.622 55.476 56.100 -0.003 0.000 1.250 51 R CB 0.028 30.259 30.300 -0.116 0.000 1.213 51 R HN 0.222 nan 8.270 nan 0.000 0.609 52 I N 1.727 122.354 120.570 0.095 0.000 2.110 52 I HA -0.238 3.932 4.170 0.000 0.000 0.236 52 I C 1.804 177.992 176.117 0.119 0.000 1.068 52 I CA 1.591 62.977 61.300 0.143 0.000 1.333 52 I CB -0.631 37.426 38.000 0.095 0.000 1.054 52 I HN 0.509 nan 8.210 nan 0.000 0.402 53 E N 0.552 120.785 120.200 0.055 0.000 2.219 53 E HA -0.242 4.108 4.350 0.000 0.000 0.198 53 E C 1.908 178.516 176.600 0.015 0.000 0.998 53 E CA 1.247 57.657 56.400 0.018 0.000 0.818 53 E CB -0.123 29.575 29.700 -0.003 0.000 0.741 53 E HN 0.603 nan 8.360 nan 0.000 0.477 54 E N 0.560 120.800 120.200 0.067 0.000 2.158 54 E HA -0.075 4.275 4.350 0.000 0.000 0.191 54 E C 2.034 178.666 176.600 0.053 0.000 0.982 54 E CA 0.788 57.232 56.400 0.072 0.000 0.823 54 E CB -0.028 29.824 29.700 0.253 0.000 0.766 54 E HN 0.236 nan 8.360 nan 0.000 0.468 55 A N 1.657 124.625 122.820 0.247 0.000 2.016 55 A HA -0.180 4.140 4.320 0.000 0.000 0.217 55 A C 2.055 179.759 177.584 0.199 0.000 1.162 55 A CA 1.096 53.297 52.037 0.273 0.000 0.662 55 A CB -0.347 18.923 19.000 0.450 0.000 0.812 55 A HN 0.262 nan 8.150 nan 0.000 0.450 56 E N 0.184 120.465 120.200 0.135 0.000 2.265 56 E HA -0.128 4.222 4.350 0.000 0.000 0.196 56 E C 1.538 178.158 176.600 0.033 0.000 0.996 56 E CA 1.388 57.828 56.400 0.067 0.000 0.832 56 E CB -0.099 29.562 29.700 -0.064 0.000 0.756 56 E HN 0.366 nan 8.360 nan 0.000 0.491 57 V N 0.368 120.238 119.914 -0.073 0.000 2.256 57 V HA -0.192 3.928 4.120 0.000 0.000 0.240 57 V C 1.980 178.036 176.094 -0.064 0.000 1.036 57 V CA 1.585 63.804 62.300 -0.134 0.000 1.008 57 V CB -0.801 30.826 31.823 -0.327 0.000 0.648 57 V HN 0.246 nan 8.190 nan 0.000 0.453 58 F N 0.072 119.942 119.950 -0.134 0.000 2.111 58 F HA -0.233 4.294 4.527 0.000 0.000 0.300 58 F C 2.159 177.874 175.800 -0.140 0.000 1.088 58 F CA 1.636 59.496 58.000 -0.233 0.000 1.243 58 F CB -1.197 37.530 39.000 -0.456 0.000 0.996 58 F HN 0.075 nan 8.300 nan 0.000 0.483 59 F N -0.592 119.473 119.950 0.192 0.000 2.074 59 F HA -0.112 4.416 4.527 0.000 0.000 0.293 59 F C 2.652 178.513 175.800 0.102 0.000 1.116 59 F CA 1.209 59.279 58.000 0.117 0.000 1.212 59 F CB -0.568 38.466 39.000 0.058 0.000 0.998 59 F HN -0.272 nan 8.300 nan 0.000 0.471 60 R N -0.150 120.516 120.500 0.277 0.000 2.170 60 R HA -0.241 4.099 4.340 0.000 0.000 0.242 60 R C 2.161 178.562 176.300 0.169 0.000 1.145 60 R CA 1.507 57.722 56.100 0.192 0.000 0.984 60 R CB -0.545 29.835 30.300 0.133 0.000 0.869 60 R HN 0.345 nan 8.270 nan 0.000 0.455 61 F N 0.645 120.616 119.950 0.035 0.000 2.128 61 F HA -0.082 4.445 4.527 0.000 0.000 0.295 61 F C 1.822 177.628 175.800 0.010 0.000 1.100 61 F CA 1.198 59.197 58.000 -0.002 0.000 1.260 61 F CB -0.220 38.801 39.000 0.035 0.000 1.009 61 F HN -0.072 nan 8.300 nan 0.000 0.476 62 L N -0.559 120.754 121.223 0.150 0.000 2.079 62 L HA -0.298 4.042 4.340 0.000 0.000 0.210 62 L C 2.554 179.386 176.870 -0.063 0.000 1.081 62 L CA 1.291 56.048 54.840 -0.138 0.000 0.752 62 L CB -0.915 40.831 42.059 -0.521 0.000 0.896 62 L HN 0.308 nan 8.230 nan 0.000 0.433 63 C N -0.410 118.931 119.300 0.069 0.000 2.440 63 C HA -0.099 4.361 4.460 0.000 0.000 0.278 63 C C 2.702 177.780 174.990 0.146 0.000 1.295 63 C CA 0.169 59.279 59.018 0.153 0.000 1.738 63 C CB -0.606 27.247 27.740 0.189 0.000 1.987 63 C HN 0.430 nan 8.230 nan 0.000 0.492 64 I N -0.446 120.111 120.570 -0.021 0.000 2.208 64 I HA -0.246 3.924 4.170 0.000 0.000 0.245 64 I C 2.379 178.367 176.117 -0.215 0.000 1.097 64 I CA 1.853 63.048 61.300 -0.173 0.000 1.363 64 I CB -0.421 37.368 38.000 -0.351 0.000 1.051 64 I HN 0.316 nan 8.210 nan 0.000 0.413 65 Y N 0.520 120.705 120.300 -0.193 0.000 2.144 65 Y HA -0.139 4.412 4.550 0.000 0.000 0.272 65 Y C 1.435 177.339 175.900 0.006 0.000 1.092 65 Y CA 0.998 59.014 58.100 -0.140 0.000 1.080 65 Y CB -0.462 37.866 38.460 -0.221 0.000 1.003 65 Y HN 0.015 nan 8.280 nan 0.000 0.477 66 D N -0.267 120.299 120.400 0.278 0.000 2.518 66 D HA 0.033 4.673 4.640 0.000 0.000 0.230 66 D C 0.374 176.826 176.300 0.254 0.000 1.138 66 D CA -0.245 53.922 54.000 0.279 0.000 0.964 66 D CB -0.516 40.484 40.800 0.333 0.000 1.011 66 D HN 0.128 nan 8.370 nan 0.000 0.517 67 F N 2.090 122.002 119.950 -0.062 0.000 2.502 67 F HA 0.013 4.540 4.527 0.000 0.000 0.298 67 F C 0.392 175.984 175.800 -0.347 0.000 1.111 67 F CA 0.725 58.575 58.000 -0.251 0.000 1.445 67 F CB 0.093 38.803 39.000 -0.482 0.000 1.081 67 F HN 0.298 nan 8.300 nan 0.000 0.558 68 Y N -0.277 120.101 120.300 0.131 0.000 2.718 68 Y HA 0.187 4.738 4.550 0.000 0.000 0.322 68 Y C 0.379 176.227 175.900 -0.086 0.000 1.122 68 Y CA -0.662 57.449 58.100 0.018 0.000 1.348 68 Y CB -0.657 37.851 38.460 0.081 0.000 1.174 68 Y HN -0.109 nan 8.280 nan 0.000 0.523 69 N N 0.693 119.348 118.700 -0.075 0.000 2.426 69 N HA 0.090 4.830 4.740 0.000 0.000 0.257 69 N C 0.947 176.307 175.510 -0.250 0.000 1.002 69 N CA 0.134 53.038 53.050 -0.242 0.000 0.942 69 N CB 1.538 39.682 38.487 -0.571 0.000 1.112 69 N HN 0.086 nan 8.380 nan 0.000 0.499 70 V N 3.044 122.843 119.914 -0.191 0.000 2.332 70 V HA -0.235 3.885 4.120 0.000 0.000 0.248 70 V C 1.651 177.662 176.094 -0.138 0.000 1.055 70 V CA 1.588 63.809 62.300 -0.131 0.000 1.038 70 V CB -0.308 31.470 31.823 -0.074 0.000 0.651 70 V HN 0.618 nan 8.190 nan 0.000 0.450 71 D N -0.853 119.405 120.400 -0.238 0.000 2.123 71 D HA -0.175 4.465 4.640 0.000 0.000 0.196 71 D C 2.125 178.428 176.300 0.004 0.000 0.992 71 D CA 1.721 55.604 54.000 -0.194 0.000 0.833 71 D CB -0.235 40.297 40.800 -0.447 0.000 0.954 71 D HN 0.636 nan 8.370 nan 0.000 0.455 72 Y N 0.555 120.822 120.300 -0.056 0.000 2.184 72 Y HA -0.103 4.448 4.550 0.000 0.000 0.290 72 Y C 2.623 178.480 175.900 -0.071 0.000 1.129 72 Y CA -0.156 57.987 58.100 0.073 0.000 1.144 72 Y CB -0.007 38.489 38.460 0.061 0.000 0.995 72 Y HN -0.086 nan 8.280 nan 0.000 0.513 73 I N -0.212 120.330 120.570 -0.046 0.000 2.226 73 I HA -0.310 3.860 4.170 0.000 0.000 0.245 73 I C 2.238 178.242 176.117 -0.188 0.000 1.100 73 I CA 1.491 62.678 61.300 -0.188 0.000 1.374 73 I CB -0.805 37.027 38.000 -0.281 0.000 1.057 73 I HN 0.380 nan 8.210 nan 0.000 0.413 74 M N 0.665 120.198 119.600 -0.112 0.000 2.086 74 M HA -0.116 4.364 4.480 0.000 0.000 0.261 74 M C 2.433 178.588 176.300 -0.243 0.000 1.067 74 M CA 1.791 57.051 55.300 -0.067 0.000 1.116 74 M CB -1.865 30.777 32.600 0.070 0.000 1.348 74 M HN 0.286 nan 8.290 nan 0.000 0.407 75 G N 0.776 109.349 108.800 -0.379 0.000 2.628 75 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 75 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 75 G C 1.489 175.711 174.900 -1.131 0.000 1.240 75 G CA 1.024 45.461 45.100 -1.104 0.000 0.792 75 G HN 0.370 nan 8.290 nan 0.000 0.593 76 L N 1.609 122.360 121.223 -0.787 0.000 2.013 76 L HA -0.052 4.289 4.340 0.000 0.000 0.212 76 L C 3.155 179.878 176.870 -0.245 0.000 1.073 76 L CA 2.358 56.975 54.840 -0.371 0.000 0.753 76 L CB -1.065 40.969 42.059 -0.041 0.000 0.890 76 L HN 0.309 nan 8.230 nan 0.000 0.432 77 A N -0.999 121.642 122.820 -0.298 0.000 1.933 77 A HA -0.072 4.248 4.320 0.000 0.000 0.218 77 A C 2.425 179.818 177.584 -0.319 0.000 1.175 77 A CA 1.687 53.484 52.037 -0.398 0.000 0.628 77 A CB -1.022 17.364 19.000 -1.023 0.000 0.814 77 A HN 0.551 nan 8.150 nan 0.000 0.444 78 A N -0.240 122.405 122.820 -0.292 0.000 1.972 78 A HA -0.062 4.258 4.320 0.000 0.000 0.219 78 A C 2.083 179.612 177.584 -0.091 0.000 1.169 78 A CA 1.498 53.455 52.037 -0.132 0.000 0.635 78 A CB -0.496 18.374 19.000 -0.217 0.000 0.810 78 A HN 0.519 nan 8.150 nan 0.000 0.446 79 I N -2.377 118.065 120.570 -0.213 0.000 2.333 79 I HA -0.189 3.981 4.170 0.000 0.000 0.246 79 I C 2.170 178.194 176.117 -0.154 0.000 1.106 79 I CA 1.070 62.283 61.300 -0.145 0.000 1.411 79 I CB -0.404 37.464 38.000 -0.220 0.000 1.082 79 I HN 0.390 nan 8.210 nan 0.000 0.420 80 Y N 0.817 121.058 120.300 -0.098 0.000 2.384 80 Y HA -0.281 4.270 4.550 0.000 0.000 0.289 80 Y C 2.747 178.556 175.900 -0.151 0.000 1.152 80 Y CA 1.265 59.296 58.100 -0.115 0.000 1.258 80 Y CB -0.196 38.190 38.460 -0.124 0.000 0.979 80 Y HN 0.267 nan 8.280 nan 0.000 0.549 81 Q N 0.284 120.121 119.800 0.062 0.000 2.137 81 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 81 Q C 2.055 178.083 176.000 0.047 0.000 0.960 81 Q CA 1.166 57.026 55.803 0.094 0.000 0.847 81 Q CB -0.032 28.867 28.738 0.268 0.000 0.915 81 Q HN 0.542 nan 8.270 nan 0.000 0.448 82 I N 0.633 121.247 120.570 0.072 0.000 2.252 82 I HA -0.242 3.928 4.170 0.000 0.000 0.245 82 I C 1.852 177.961 176.117 -0.013 0.000 1.102 82 I CA 1.097 62.443 61.300 0.076 0.000 1.385 82 I CB -0.255 37.819 38.000 0.123 0.000 1.064 82 I HN 0.054 nan 8.210 nan 0.000 0.414 83 K N 1.074 121.439 120.400 -0.058 0.000 2.574 83 K HA -0.085 4.235 4.320 0.000 0.000 0.193 83 K C 0.089 176.580 176.600 -0.181 0.000 1.035 83 K CA 0.483 56.720 56.287 -0.084 0.000 0.982 83 K CB -0.088 32.369 32.500 -0.072 0.000 0.795 83 K HN 0.308 nan 8.250 nan 0.000 0.491 84 E N -0.189 119.775 120.200 -0.393 0.000 3.070 84 E HA -0.240 4.111 4.350 0.000 0.000 0.285 84 E C -0.783 175.276 176.600 -0.902 0.000 0.972 84 E CA 0.518 56.390 56.400 -0.881 0.000 0.915 84 E CB -1.386 28.136 29.700 -0.296 0.000 1.466 84 E HN 0.477 nan 8.360 nan 0.000 0.432 85 Q N -0.266 119.211 119.800 -0.538 0.000 3.091 85 Q HA 0.243 4.583 4.340 0.000 0.000 0.301 85 Q C 0.624 176.503 176.000 -0.201 0.000 1.337 85 Q CA -0.323 55.334 55.803 -0.243 0.000 1.083 85 Q CB -0.077 28.657 28.738 -0.006 0.000 1.477 85 Q HN 0.249 nan 8.270 nan 0.000 0.537 86 F N 0.209 120.198 119.950 0.066 0.000 2.171 86 F HA -0.255 4.272 4.527 0.000 0.000 0.300 86 F C 2.473 178.293 175.800 0.032 0.000 1.090 86 F CA 0.856 58.894 58.000 0.063 0.000 1.293 86 F CB 0.120 39.157 39.000 0.061 0.000 1.013 86 F HN 0.384 nan 8.300 nan 0.000 0.486 87 Q N 0.965 120.861 119.800 0.160 0.000 2.061 87 Q HA -0.225 4.116 4.340 0.000 0.000 0.204 87 Q C 2.034 178.032 176.000 -0.003 0.000 0.984 87 Q CA 1.888 57.736 55.803 0.074 0.000 0.846 87 Q CB -0.463 28.300 28.738 0.042 0.000 0.902 87 Q HN 0.481 nan 8.270 nan 0.000 0.421 88 Q N -0.720 119.024 119.800 -0.094 0.000 2.084 88 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 88 Q C 2.079 177.942 176.000 -0.229 0.000 0.978 88 Q CA 1.362 57.011 55.803 -0.257 0.000 0.844 88 Q CB -0.330 28.062 28.738 -0.576 0.000 0.898 88 Q HN 0.491 nan 8.270 nan 0.000 0.426 89 A N 1.405 124.162 122.820 -0.106 0.000 1.933 89 A HA -0.121 4.199 4.320 0.000 0.000 0.218 89 A C 2.334 179.891 177.584 -0.044 0.000 1.175 89 A CA 1.658 53.652 52.037 -0.071 0.000 0.628 89 A CB -0.692 18.366 19.000 0.097 0.000 0.814 89 A HN 0.397 nan 8.150 nan 0.000 0.444 90 A N -0.153 122.740 122.820 0.123 0.000 1.969 90 A HA -0.125 4.195 4.320 0.000 0.000 0.218 90 A C 1.684 179.343 177.584 0.125 0.000 1.169 90 A CA 1.706 53.868 52.037 0.208 0.000 0.635 90 A CB -0.420 18.669 19.000 0.150 0.000 0.810 90 A HN 0.463 nan 8.150 nan 0.000 0.445 91 D N -0.100 120.321 120.400 0.035 0.000 2.183 91 D HA -0.043 4.597 4.640 0.000 0.000 0.203 91 D C 1.903 178.220 176.300 0.028 0.000 0.969 91 D CA 0.658 54.674 54.000 0.027 0.000 0.842 91 D CB -0.203 40.588 40.800 -0.015 0.000 0.957 91 D HN 0.432 nan 8.370 nan 0.000 0.484 92 L N -0.229 120.968 121.223 -0.044 0.000 2.072 92 L HA -0.170 4.170 4.340 0.000 0.000 0.205 92 L C 2.331 179.176 176.870 -0.042 0.000 1.079 92 L CA 0.834 55.624 54.840 -0.084 0.000 0.752 92 L CB -0.306 41.632 42.059 -0.202 0.000 0.906 92 L HN 0.009 nan 8.230 nan 0.000 0.436 93 Y N -0.015 120.308 120.300 0.039 0.000 2.207 93 Y HA -0.274 4.276 4.550 0.000 0.000 0.287 93 Y C 2.611 178.563 175.900 0.087 0.000 1.156 93 Y CA 0.877 59.012 58.100 0.058 0.000 1.182 93 Y CB -1.034 37.462 38.460 0.060 0.000 0.979 93 Y HN 0.167 nan 8.280 nan 0.000 0.521 94 A N -0.395 122.565 122.820 0.234 0.000 1.892 94 A HA -0.209 4.112 4.320 0.000 0.000 0.218 94 A C 2.471 180.161 177.584 0.176 0.000 1.188 94 A CA 2.401 54.555 52.037 0.195 0.000 0.631 94 A CB -1.238 17.841 19.000 0.132 0.000 0.822 94 A HN 0.256 nan 8.150 nan 0.000 0.447 95 V N -0.481 119.510 119.914 0.129 0.000 2.379 95 V HA -0.157 3.964 4.120 0.000 0.000 0.245 95 V C 3.019 179.154 176.094 0.069 0.000 1.044 95 V CA 1.692 64.050 62.300 0.097 0.000 1.036 95 V CB -1.192 30.690 31.823 0.099 0.000 0.664 95 V HN 0.622 nan 8.190 nan 0.000 0.453 96 A N -0.742 122.129 122.820 0.085 0.000 2.024 96 A HA -0.248 4.072 4.320 0.000 0.000 0.220 96 A C 2.132 179.800 177.584 0.139 0.000 1.164 96 A CA 2.100 54.189 52.037 0.086 0.000 0.643 96 A CB -0.646 18.444 19.000 0.148 0.000 0.806 96 A HN 0.613 nan 8.150 nan 0.000 0.451 97 F N -0.013 119.940 119.950 0.005 0.000 2.317 97 F HA 0.208 4.735 4.527 0.000 0.000 0.293 97 F C 2.419 178.172 175.800 -0.078 0.000 1.085 97 F CA 0.856 58.818 58.000 -0.064 0.000 1.390 97 F CB -0.024 38.924 39.000 -0.087 0.000 1.077 97 F HN 0.243 nan 8.300 nan 0.000 0.517 98 A N 0.960 123.633 122.820 -0.245 0.000 1.972 98 A HA -0.133 4.187 4.320 0.000 0.000 0.219 98 A C 1.995 179.446 177.584 -0.222 0.000 1.169 98 A CA 1.627 53.482 52.037 -0.304 0.000 0.635 98 A CB -1.137 17.797 19.000 -0.109 0.000 0.810 98 A HN 0.512 nan 8.150 nan 0.000 0.446 99 L N -0.383 120.772 121.223 -0.113 0.000 2.554 99 L HA 0.101 4.442 4.340 0.000 0.000 0.226 99 L C 1.456 178.261 176.870 -0.108 0.000 1.137 99 L CA 0.021 54.815 54.840 -0.078 0.000 0.863 99 L CB -0.407 41.642 42.059 -0.017 0.000 0.985 99 L HN 0.392 nan 8.230 nan 0.000 0.451 100 G N 1.761 110.462 108.800 -0.165 0.000 2.444 100 G HA2 0.118 4.079 3.960 0.000 0.000 0.303 100 G HA3 0.118 4.079 3.960 0.000 0.000 0.303 100 G C 0.449 175.236 174.900 -0.189 0.000 1.032 100 G CA -0.510 44.517 45.100 -0.122 0.000 1.137 100 G HN 0.346 nan 8.290 nan 0.000 0.430 101 K N 2.619 122.962 120.400 -0.095 0.000 2.307 101 K HA -0.010 4.310 4.320 0.000 0.000 0.219 101 K C -0.041 176.548 176.600 -0.018 0.000 1.220 101 K CA -0.452 55.793 56.287 -0.070 0.000 1.208 101 K CB -0.372 32.107 32.500 -0.036 0.000 1.270 101 K HN 0.329 nan 8.250 nan 0.000 0.225 102 N N 1.516 120.189 118.700 -0.045 0.000 2.738 102 N HA -0.159 4.582 4.740 0.000 0.000 0.249 102 N C -1.332 174.275 175.510 0.162 0.000 1.047 102 N CA 1.260 54.365 53.050 0.093 0.000 0.707 102 N CB -0.913 37.686 38.487 0.187 0.000 0.937 102 N HN 0.742 nan 8.380 nan 0.000 0.545 103 D N -0.386 120.074 120.400 0.101 0.000 2.349 103 D HA 0.235 4.875 4.640 0.000 0.000 0.232 103 D C 0.321 176.660 176.300 0.066 0.000 1.071 103 D CA -0.320 53.762 54.000 0.137 0.000 0.832 103 D CB 0.239 41.105 40.800 0.109 0.000 1.086 103 D HN 0.215 nan 8.370 nan 0.000 0.504 104 Y N 1.859 122.202 120.300 0.072 0.000 2.457 104 Y HA 0.031 4.581 4.550 0.000 0.000 0.263 104 Y C 2.284 178.114 175.900 -0.116 0.000 1.164 104 Y CA 0.046 58.086 58.100 -0.100 0.000 1.274 104 Y CB 0.550 38.959 38.460 -0.085 0.000 1.097 104 Y HN 0.351 nan 8.280 nan 0.000 0.523 105 T N 1.297 115.886 114.554 0.058 0.000 2.607 105 T HA -0.183 4.168 4.350 0.000 0.000 0.267 105 T C -0.462 174.212 174.700 -0.044 0.000 1.049 105 T CA 1.851 63.957 62.100 0.010 0.000 1.162 105 T CB -1.243 67.678 68.868 0.087 0.000 0.863 105 T HN 0.185 nan 8.240 nan 0.000 0.424 106 P HA -0.050 nan 4.420 nan 0.000 0.217 106 P C 1.540 178.689 177.300 -0.252 0.000 1.148 106 P CA 0.689 63.767 63.100 -0.038 0.000 0.834 106 P CB -0.217 31.585 31.700 0.170 0.000 0.783 107 V N -1.484 118.235 119.914 -0.325 0.000 2.548 107 V HA -0.183 3.937 4.120 0.000 0.000 0.249 107 V C 2.105 178.020 176.094 -0.298 0.000 1.055 107 V CA 1.280 63.362 62.300 -0.364 0.000 1.065 107 V CB -1.207 30.348 31.823 -0.447 0.000 0.681 107 V HN 0.040 nan 8.190 nan 0.000 0.462 108 F N 0.734 120.463 119.950 -0.369 0.000 2.075 108 F HA -0.234 4.293 4.527 0.001 0.000 0.297 108 F C 2.635 178.157 175.800 -0.465 0.000 1.113 108 F CA 2.080 59.853 58.000 -0.379 0.000 1.218 108 F CB -0.322 38.459 39.000 -0.366 0.000 0.984 108 F HN 0.250 nan 8.300 nan 0.000 0.472 109 H N -0.400 118.338 119.070 -0.554 0.000 2.387 109 H HA -0.102 4.454 4.556 0.000 0.000 0.299 109 H C 2.209 177.167 175.328 -0.616 0.000 1.090 109 H CA 1.850 57.460 56.048 -0.730 0.000 1.332 109 H CB -1.180 28.007 29.762 -0.959 0.000 1.386 109 H HN 0.280 nan 8.280 nan 0.000 0.516 110 T N 0.083 114.373 114.554 -0.441 0.000 2.897 110 T HA -0.116 4.235 4.350 0.000 0.000 0.271 110 T C 2.262 176.754 174.700 -0.347 0.000 1.084 110 T CA 1.018 62.982 62.100 -0.227 0.000 1.123 110 T CB -0.489 68.290 68.868 -0.148 0.000 0.865 110 T HN 0.553 nan 8.240 nan 0.000 0.496 111 G N 0.848 109.271 108.800 -0.629 0.000 2.394 111 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 111 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 111 G C 1.470 176.011 174.900 -0.597 0.000 1.176 111 G CA 0.381 44.890 45.100 -0.985 0.000 0.786 111 G HN 0.435 nan 8.290 nan 0.000 0.533 112 Q N -0.560 118.933 119.800 -0.512 0.000 2.077 112 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 112 Q C 2.782 178.684 176.000 -0.165 0.000 0.989 112 Q CA 1.697 57.357 55.803 -0.238 0.000 0.853 112 Q CB -0.353 28.244 28.738 -0.235 0.000 0.907 112 Q HN 0.533 nan 8.270 nan 0.000 0.418 113 C N 0.392 119.615 119.300 -0.128 0.000 2.442 113 C HA -0.122 4.338 4.460 0.000 0.000 0.279 113 C C 2.498 177.409 174.990 -0.132 0.000 1.237 113 C CA 0.450 59.430 59.018 -0.064 0.000 1.722 113 C CB -0.840 26.993 27.740 0.155 0.000 2.056 113 C HN 0.538 nan 8.230 nan 0.000 0.469 114 Q N 0.182 119.916 119.800 -0.110 0.000 2.308 114 Q HA -0.157 4.183 4.340 0.000 0.000 0.209 114 Q C 2.007 177.952 176.000 -0.091 0.000 0.985 114 Q CA 1.146 56.893 55.803 -0.093 0.000 0.881 114 Q CB -0.506 28.160 28.738 -0.120 0.000 0.917 114 Q HN 0.559 nan 8.270 nan 0.000 0.443 115 L N 0.396 121.556 121.223 -0.106 0.000 2.068 115 L HA -0.077 4.263 4.340 0.000 0.000 0.204 115 L C 2.151 178.949 176.870 -0.120 0.000 1.076 115 L CA 1.632 56.444 54.840 -0.047 0.000 0.753 115 L CB -0.332 41.763 42.059 0.060 0.000 0.910 115 L HN 0.077 nan 8.230 nan 0.000 0.439 116 R N -0.865 119.461 120.500 -0.290 0.000 2.235 116 R HA 0.026 4.366 4.340 0.000 0.000 0.213 116 R C 1.553 177.698 176.300 -0.258 0.000 1.059 116 R CA 0.468 56.316 56.100 -0.420 0.000 0.997 116 R CB -0.231 29.425 30.300 -1.074 0.000 0.884 116 R HN 0.318 nan 8.270 nan 0.000 0.462 117 L N 1.543 122.667 121.223 -0.165 0.000 2.645 117 L HA 0.075 4.415 4.340 0.000 0.000 0.235 117 L C 0.034 176.893 176.870 -0.017 0.000 1.150 117 L CA 0.090 54.912 54.840 -0.029 0.000 0.911 117 L CB -0.216 41.849 42.059 0.010 0.000 1.077 117 L HN 0.094 nan 8.230 nan 0.000 0.438 118 K N 0.240 120.619 120.400 -0.035 0.000 3.177 118 K HA -0.222 4.098 4.320 0.000 0.000 0.266 118 K C 0.315 176.913 176.600 -0.004 0.000 0.937 118 K CA 0.695 56.974 56.287 -0.013 0.000 0.702 118 K CB -1.566 30.934 32.500 -0.001 0.000 1.365 118 K HN 0.394 nan 8.250 nan 0.000 0.466 119 A N 0.544 123.358 122.820 -0.009 0.000 3.204 119 A HA 0.336 4.656 4.320 0.000 0.000 0.327 119 A C -1.257 176.325 177.584 -0.003 0.000 0.998 119 A CA -0.946 51.088 52.037 -0.004 0.000 0.891 119 A CB 0.504 19.500 19.000 -0.006 0.000 1.061 119 A HN 0.019 nan 8.150 nan 0.000 0.478 120 P HA -0.132 nan 4.420 nan 0.000 0.228 120 P C 1.296 178.617 177.300 0.034 0.000 1.151 120 P CA 0.474 63.594 63.100 0.034 0.000 0.770 120 P CB 0.275 32.000 31.700 0.042 0.000 0.786 121 L N 0.312 121.545 121.223 0.018 0.000 2.072 121 L HA -0.054 4.286 4.340 0.000 0.000 0.205 121 L C 2.323 179.193 176.870 0.000 0.000 1.079 121 L CA 1.859 56.709 54.840 0.016 0.000 0.752 121 L CB -1.199 40.868 42.059 0.013 0.000 0.906 121 L HN 0.045 nan 8.230 nan 0.000 0.436 122 K N -0.420 119.969 120.400 -0.018 0.000 2.097 122 K HA -0.096 4.225 4.320 0.000 0.000 0.205 122 K C 2.118 178.658 176.600 -0.100 0.000 1.050 122 K CA 1.253 57.512 56.287 -0.047 0.000 0.938 122 K CB -0.104 32.369 32.500 -0.046 0.000 0.718 122 K HN 0.242 nan 8.250 nan 0.000 0.442 123 A N 2.053 124.818 122.820 -0.092 0.000 1.877 123 A HA -0.212 4.108 4.320 0.000 0.000 0.216 123 A C 2.094 179.595 177.584 -0.138 0.000 1.186 123 A CA 1.605 53.534 52.037 -0.180 0.000 0.620 123 A CB -0.387 18.608 19.000 -0.009 0.000 0.822 123 A HN 0.195 nan 8.150 nan 0.000 0.443 124 K N -0.432 120.012 120.400 0.072 0.000 2.032 124 K HA -0.200 4.121 4.320 0.000 0.000 0.209 124 K C 2.041 178.698 176.600 0.096 0.000 1.048 124 K CA 1.749 58.144 56.287 0.179 0.000 0.927 124 K CB -0.185 32.388 32.500 0.122 0.000 0.712 124 K HN 0.623 nan 8.250 nan 0.000 0.441 125 E N -0.150 120.055 120.200 0.008 0.000 2.085 125 E HA -0.216 4.134 4.350 0.000 0.000 0.194 125 E C 2.125 178.694 176.600 -0.052 0.000 0.994 125 E CA 1.332 57.728 56.400 -0.007 0.000 0.801 125 E CB -0.055 29.637 29.700 -0.014 0.000 0.743 125 E HN 0.424 nan 8.360 nan 0.000 0.453 126 C N -0.044 119.142 119.300 -0.189 0.000 2.413 126 C HA -0.151 4.309 4.460 0.000 0.000 0.276 126 C C 2.327 177.181 174.990 -0.227 0.000 1.236 126 C CA 0.668 59.507 59.018 -0.298 0.000 1.735 126 C CB -1.131 26.277 27.740 -0.554 0.000 2.031 126 C HN 0.400 nan 8.230 nan 0.000 0.474 127 F N 0.800 120.736 119.950 -0.024 0.000 2.113 127 F HA -0.121 4.406 4.527 0.000 0.000 0.297 127 F C 2.509 178.318 175.800 0.016 0.000 1.103 127 F CA 1.489 59.499 58.000 0.017 0.000 1.248 127 F CB -0.624 38.399 39.000 0.038 0.000 0.999 127 F HN 0.245 nan 8.300 nan 0.000 0.475 128 E N 0.326 120.646 120.200 0.200 0.000 2.130 128 E HA -0.260 4.090 4.350 0.000 0.000 0.196 128 E C 2.043 178.678 176.600 0.058 0.000 0.998 128 E CA 1.200 57.662 56.400 0.103 0.000 0.806 128 E CB -0.287 29.461 29.700 0.079 0.000 0.738 128 E HN 0.234 nan 8.360 nan 0.000 0.459 129 L N 0.095 121.353 121.223 0.058 0.000 2.093 129 L HA -0.142 4.198 4.340 0.000 0.000 0.208 129 L C 2.117 178.975 176.870 -0.020 0.000 1.085 129 L CA 1.173 56.056 54.840 0.072 0.000 0.755 129 L CB -0.107 42.000 42.059 0.080 0.000 0.904 129 L HN -0.021 nan 8.230 nan 0.000 0.435 130 V N -0.485 119.416 119.914 -0.021 0.000 2.358 130 V HA -0.285 3.835 4.120 0.000 0.000 0.246 130 V C 2.413 178.424 176.094 -0.138 0.000 1.047 130 V CA 2.005 64.247 62.300 -0.097 0.000 1.035 130 V CB -0.406 31.459 31.823 0.069 0.000 0.658 130 V HN 0.381 nan 8.190 nan 0.000 0.452 131 I N -0.271 120.269 120.570 -0.050 0.000 2.361 131 I HA -0.286 3.884 4.170 0.000 0.000 0.251 131 I C 2.577 178.619 176.117 -0.126 0.000 1.133 131 I CA 1.711 62.974 61.300 -0.063 0.000 1.413 131 I CB -0.192 37.799 38.000 -0.015 0.000 1.073 131 I HN 0.392 nan 8.210 nan 0.000 0.424 132 Q N -0.269 119.433 119.800 -0.163 0.000 2.269 132 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 132 Q C 1.407 177.106 176.000 -0.502 0.000 0.946 132 Q CA 1.276 56.903 55.803 -0.294 0.000 0.877 132 Q CB 0.250 28.812 28.738 -0.294 0.000 0.963 132 Q HN 0.602 nan 8.270 nan 0.000 0.472 133 H N -1.632 117.240 119.070 -0.330 0.000 3.046 133 H HA 0.276 4.833 4.556 0.000 0.000 0.262 133 H C -0.112 174.960 175.328 -0.427 0.000 1.044 133 H CA 0.029 55.837 56.048 -0.400 0.000 1.209 133 H CB 1.099 30.540 29.762 -0.534 0.000 1.507 133 H HN -0.032 nan 8.280 nan 0.000 0.507 134 S N 0.137 115.628 115.700 -0.348 0.000 2.584 134 S HA 0.111 4.581 4.470 0.000 0.000 0.273 134 S C 0.755 175.326 174.600 -0.048 0.000 1.311 134 S CA -0.396 57.708 58.200 -0.159 0.000 1.034 134 S CB 0.540 63.672 63.200 -0.112 0.000 0.939 134 S HN 0.473 nan 8.310 nan 0.000 0.513 135 N N 1.326 120.039 118.700 0.022 0.000 2.184 135 N HA 0.135 4.876 4.740 0.000 0.000 0.206 135 N C -1.004 174.514 175.510 0.014 0.000 1.151 135 N CA -0.160 52.901 53.050 0.018 0.000 0.878 135 N CB 0.390 38.902 38.487 0.042 0.000 1.014 135 N HN 0.511 nan 8.380 nan 0.000 0.512 136 D N 1.230 121.638 120.400 0.014 0.000 2.359 136 D HA -0.021 4.619 4.640 0.000 0.000 0.250 136 D C 0.923 177.205 176.300 -0.030 0.000 1.264 136 D CA 0.207 54.206 54.000 -0.002 0.000 0.911 136 D CB 0.977 41.775 40.800 -0.003 0.000 1.056 136 D HN 0.079 nan 8.370 nan 0.000 0.499 137 E N 3.729 123.914 120.200 -0.024 0.000 2.110 137 E HA -0.199 4.151 4.350 0.000 0.000 0.193 137 E C 1.698 178.270 176.600 -0.047 0.000 0.988 137 E CA 1.252 57.632 56.400 -0.032 0.000 0.804 137 E CB 0.077 29.764 29.700 -0.022 0.000 0.745 137 E HN 0.486 nan 8.360 nan 0.000 0.458 138 K N -0.153 120.219 120.400 -0.047 0.000 2.097 138 K HA -0.141 4.179 4.320 0.000 0.000 0.205 138 K C 2.125 178.657 176.600 -0.114 0.000 1.050 138 K CA 1.215 57.465 56.287 -0.061 0.000 0.938 138 K CB -0.231 32.244 32.500 -0.042 0.000 0.718 138 K HN 0.245 nan 8.250 nan 0.000 0.442 139 L N 1.825 122.964 121.223 -0.139 0.000 2.056 139 L HA -0.100 4.240 4.340 0.000 0.000 0.207 139 L C 2.058 178.787 176.870 -0.234 0.000 1.078 139 L CA 1.712 56.400 54.840 -0.254 0.000 0.749 139 L CB -0.285 41.646 42.059 -0.214 0.000 0.901 139 L HN 0.066 nan 8.230 nan 0.000 0.433 140 K N -0.368 119.954 120.400 -0.129 0.000 2.103 140 K HA -0.164 4.156 4.320 0.000 0.000 0.207 140 K C 2.085 178.640 176.600 -0.076 0.000 1.048 140 K CA 1.923 58.157 56.287 -0.088 0.000 0.930 140 K CB -0.311 32.149 32.500 -0.067 0.000 0.716 140 K HN 0.405 nan 8.250 nan 0.000 0.444 141 I N 1.171 121.693 120.570 -0.081 0.000 2.179 141 I HA -0.323 3.848 4.170 0.000 0.000 0.242 141 I C 2.213 178.294 176.117 -0.061 0.000 1.088 141 I CA 1.403 62.667 61.300 -0.061 0.000 1.357 141 I CB -0.227 37.742 38.000 -0.052 0.000 1.051 141 I HN 0.152 nan 8.210 nan 0.000 0.409 142 K N 0.912 121.238 120.400 -0.123 0.000 2.009 142 K HA -0.199 4.121 4.320 0.000 0.000 0.210 142 K C 2.279 178.897 176.600 0.031 0.000 1.049 142 K CA 1.747 57.973 56.287 -0.102 0.000 0.929 142 K CB -0.351 31.898 32.500 -0.418 0.000 0.714 142 K HN 0.319 nan 8.250 nan 0.000 0.440 143 A N 1.186 123.979 122.820 -0.044 0.000 1.902 143 A HA -0.257 4.063 4.320 0.000 0.000 0.217 143 A C 2.166 179.776 177.584 0.043 0.000 1.181 143 A CA 1.796 53.928 52.037 0.159 0.000 0.623 143 A CB -0.509 18.624 19.000 0.222 0.000 0.818 143 A HN 0.287 nan 8.150 nan 0.000 0.443 144 Q N 0.162 119.971 119.800 0.014 0.000 2.046 144 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 144 Q C 2.192 178.177 176.000 -0.024 0.000 0.975 144 Q CA 2.229 58.030 55.803 -0.004 0.000 0.836 144 Q CB -0.574 28.157 28.738 -0.012 0.000 0.896 144 Q HN 0.507 nan 8.270 nan 0.000 0.428 145 S N -0.499 115.194 115.700 -0.013 0.000 2.402 145 S HA -0.168 4.302 4.470 0.000 0.000 0.233 145 S C 1.539 176.094 174.600 -0.075 0.000 1.030 145 S CA 1.279 59.461 58.200 -0.031 0.000 1.003 145 S CB -0.485 62.708 63.200 -0.012 0.000 0.813 145 S HN 0.458 nan 8.310 nan 0.000 0.477 146 Y N 1.438 121.591 120.300 -0.245 0.000 2.163 146 Y HA 0.004 4.554 4.550 0.000 0.000 0.288 146 Y C 2.104 177.761 175.900 -0.405 0.000 1.136 146 Y CA 0.888 58.727 58.100 -0.436 0.000 1.147 146 Y CB -0.405 37.465 38.460 -0.985 0.000 0.987 146 Y HN 0.150 nan 8.280 nan 0.000 0.509 147 L N -0.360 120.744 121.223 -0.197 0.000 2.012 147 L HA -0.297 4.043 4.340 0.000 0.000 0.210 147 L C 2.012 178.850 176.870 -0.053 0.000 1.073 147 L CA 1.602 56.396 54.840 -0.077 0.000 0.748 147 L CB -0.539 41.517 42.059 -0.005 0.000 0.891 147 L HN 0.200 nan 8.230 nan 0.000 0.431 148 D N -0.018 120.346 120.400 -0.060 0.000 2.123 148 D HA -0.176 4.464 4.640 0.000 0.000 0.196 148 D C 2.136 178.393 176.300 -0.072 0.000 0.992 148 D CA 1.552 55.520 54.000 -0.054 0.000 0.833 148 D CB -0.061 40.709 40.800 -0.051 0.000 0.954 148 D HN 0.357 nan 8.370 nan 0.000 0.455 149 A N 0.204 122.954 122.820 -0.117 0.000 2.119 149 A HA -0.030 4.290 4.320 0.000 0.000 0.217 149 A C 2.276 179.794 177.584 -0.110 0.000 1.153 149 A CA 0.407 52.359 52.037 -0.142 0.000 0.692 149 A CB -0.384 18.467 19.000 -0.248 0.000 0.799 149 A HN 0.174 nan 8.150 nan 0.000 0.458 150 I N -0.106 120.415 120.570 -0.081 0.000 2.206 150 I HA -0.278 3.892 4.170 0.000 0.000 0.239 150 I C 2.776 178.882 176.117 -0.019 0.000 1.078 150 I CA 1.682 62.963 61.300 -0.032 0.000 1.367 150 I CB -0.566 37.446 38.000 0.019 0.000 1.078 150 I HN 0.564 nan 8.210 nan 0.000 0.413 151 Q N 0.264 120.055 119.800 -0.015 0.000 2.291 151 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 151 Q C 0.010 175.999 176.000 -0.019 0.000 0.970 151 Q CA 0.896 56.693 55.803 -0.010 0.000 0.876 151 Q CB -0.448 28.287 28.738 -0.004 0.000 0.935 151 Q HN 0.263 nan 8.270 nan 0.000 0.455 152 D N 1.611 121.993 120.400 -0.031 0.000 2.367 152 D HA 0.165 4.806 4.640 0.000 0.000 0.255 152 D C -0.599 175.681 176.300 -0.034 0.000 1.300 152 D CA -0.008 53.972 54.000 -0.034 0.000 0.959 152 D CB 0.111 40.884 40.800 -0.045 0.000 1.064 152 D HN 0.132 nan 8.370 nan 0.000 0.509 153 I N 1.492 122.047 120.570 -0.024 0.000 8.182 153 I HA -0.337 3.833 4.170 0.000 0.000 0.126 153 I C 0.341 176.447 176.117 -0.018 0.000 1.835 153 I CA 0.232 61.520 61.300 -0.020 0.000 2.072 153 I CB -0.601 37.385 38.000 -0.022 0.000 3.753 153 I HN 0.335 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.394 120.400 -0.010 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 154 K CB 0.000 32.500 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543