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_B 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 19.000 19.000 0.001 0.000 0.831 19 I N -0.619 119.952 120.570 0.001 0.000 4.497 19 I HA -0.420 3.750 4.170 -0.001 0.000 0.059 19 I C 0.555 176.673 176.117 0.002 0.000 0.607 19 I CA 3.170 64.471 61.300 0.002 0.000 0.958 19 I CB -1.570 36.431 38.000 0.001 0.000 0.864 19 I HN 1.875 nan 8.210 nan 0.000 0.166 20 N N -0.521 118.180 118.700 0.002 0.000 4.875 20 N HA -0.255 4.484 4.740 -0.001 0.000 0.299 20 N C 0.336 175.848 175.510 0.004 0.000 0.905 20 N CA 1.863 54.915 53.050 0.003 0.000 1.035 20 N CB -1.185 37.304 38.487 0.003 0.000 0.829 20 N HN 0.466 nan 8.380 nan 0.000 0.545 21 S N -1.077 114.626 115.700 0.004 0.000 2.931 21 S HA 0.618 5.088 4.470 -0.001 0.000 0.251 21 S C 0.731 175.335 174.600 0.006 0.000 1.078 21 S CA 1.528 59.731 58.200 0.006 0.000 0.835 21 S CB -0.187 63.017 63.200 0.007 0.000 0.798 21 S HN 1.589 nan 8.310 nan 0.000 0.495 22 G N 0.929 109.732 108.800 0.006 0.000 2.316 22 G HA2 0.293 4.253 3.960 -0.001 0.000 0.349 22 G HA3 0.293 4.253 3.960 -0.001 0.000 0.349 22 G C -0.816 174.088 174.900 0.006 0.000 1.274 22 G CA -0.448 44.656 45.100 0.005 0.000 1.018 22 G HN 0.786 nan 8.290 nan 0.000 0.486 23 A N 0.898 123.722 122.820 0.005 0.000 2.666 23 A HA 0.711 5.031 4.320 -0.001 0.000 0.301 23 A C 0.851 178.439 177.584 0.007 0.000 1.470 23 A CA 1.518 53.558 52.037 0.006 0.000 1.159 23 A CB -1.119 17.884 19.000 0.005 0.000 1.116 23 A HN 2.181 nan 8.150 nan 0.000 0.548 24 T N -1.038 113.521 114.554 0.008 0.000 2.681 24 T HA 0.739 5.088 4.350 -0.001 0.000 0.296 24 T C -0.514 174.192 174.700 0.011 0.000 1.157 24 T CA -0.208 61.898 62.100 0.009 0.000 1.025 24 T CB 1.287 70.161 68.868 0.010 0.000 1.441 24 T HN 1.628 nan 8.240 nan 0.000 0.504 25 L N -1.897 119.333 121.223 0.013 0.000 4.963 25 L HA 0.270 4.610 4.340 -0.001 0.000 0.271 25 L C -0.667 176.213 176.870 0.017 0.000 1.136 25 L CA -1.002 53.847 54.840 0.015 0.000 1.276 25 L CB -1.449 40.617 42.059 0.013 0.000 1.659 25 L HN 0.946 nan 8.230 nan 0.000 0.630 26 K N 2.142 122.554 120.400 0.020 0.000 4.868 26 K HA -0.143 4.177 4.320 -0.001 0.000 0.314 26 K C 0.508 177.123 176.600 0.025 0.000 0.932 26 K CA 1.633 57.933 56.287 0.022 0.000 0.998 26 K CB -0.329 32.182 32.500 0.017 0.000 1.704 26 K HN 0.955 nan 8.250 nan 0.000 0.426 27 D N 0.836 121.255 120.400 0.032 0.000 2.278 27 D HA -0.006 4.634 4.640 -0.001 0.000 0.240 27 D C 1.005 177.326 176.300 0.035 0.000 1.347 27 D CA 0.017 54.039 54.000 0.035 0.000 0.945 27 D CB 0.373 41.201 40.800 0.046 0.000 1.175 27 D HN 0.293 nan 8.370 nan 0.000 0.519 28 I N -1.519 119.073 120.570 0.036 0.000 5.698 28 I HA -0.249 3.921 4.170 -0.001 0.000 0.126 28 I C 0.897 177.043 176.117 0.048 0.000 1.816 28 I CA -0.071 61.249 61.300 0.034 0.000 2.037 28 I CB -2.393 35.622 38.000 0.025 0.000 3.379 28 I HN 0.352 nan 8.210 nan 0.000 0.169 29 N N 1.332 120.076 118.700 0.073 0.000 2.364 29 N HA 0.064 4.804 4.740 -0.001 0.000 0.183 29 N C 1.225 176.776 175.510 0.068 0.000 1.022 29 N CA 1.094 54.219 53.050 0.125 0.000 0.883 29 N CB 0.035 38.637 38.487 0.192 0.000 0.965 29 N HN 0.750 nan 8.380 nan 0.000 0.438 30 A N 1.142 123.971 122.820 0.014 0.000 2.591 30 A HA 0.038 4.358 4.320 -0.001 0.000 0.244 30 A C 0.345 177.866 177.584 -0.106 0.000 1.031 30 A CA 0.413 52.408 52.037 -0.070 0.000 0.767 30 A CB -0.285 18.696 19.000 -0.033 0.000 0.942 30 A HN 0.224 nan 8.150 nan 0.000 0.514 31 I N 4.279 124.715 120.570 -0.224 0.000 2.377 31 I HA 0.263 4.433 4.170 -0.001 0.000 0.293 31 I C -1.986 174.068 176.117 -0.104 0.000 0.987 31 I CA -2.058 59.148 61.300 -0.157 0.000 1.185 31 I CB 1.472 39.334 38.000 -0.230 0.000 1.341 31 I HN 0.460 nan 8.210 nan 0.000 0.455 32 P HA -0.012 nan 4.420 nan 0.000 0.266 32 P C -0.009 177.275 177.300 -0.027 0.000 1.186 32 P CA 0.054 63.136 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 0.722 121.111 120.400 -0.018 0.000 2.144 33 D HA -0.153 4.487 4.640 -0.001 0.000 0.200 33 D C 1.369 177.671 176.300 0.003 0.000 0.978 33 D CA 1.219 55.215 54.000 -0.007 0.000 0.833 33 D CB -0.446 40.351 40.800 -0.006 0.000 0.961 33 D HN 0.575 nan 8.370 nan 0.000 0.470 34 D N 0.100 120.499 120.400 -0.001 0.000 2.309 34 D HA -0.179 4.461 4.640 -0.001 0.000 0.212 34 D C 1.870 178.172 176.300 0.002 0.000 0.968 34 D CA 0.517 54.517 54.000 -0.000 0.000 0.882 34 D CB -0.208 40.590 40.800 -0.002 0.000 0.918 34 D HN 0.279 nan 8.370 nan 0.000 0.503 35 M N -0.820 118.784 119.600 0.008 0.000 2.447 35 M HA 0.073 4.553 4.480 -0.001 0.000 0.266 35 M C 2.090 178.408 176.300 0.031 0.000 1.120 35 M CA 0.146 55.457 55.300 0.019 0.000 1.166 35 M CB 0.111 32.725 32.600 0.022 0.000 1.349 35 M HN -0.094 nan 8.290 nan 0.000 0.463 36 M N 1.221 120.839 119.600 0.029 0.000 2.149 36 M HA -0.220 4.260 4.480 -0.001 0.000 0.261 36 M C 1.055 177.403 176.300 0.080 0.000 1.064 36 M CA 1.998 57.330 55.300 0.054 0.000 1.102 36 M CB -0.356 32.271 32.600 0.045 0.000 1.369 36 M HN 0.216 nan 8.290 nan 0.000 0.408 37 D N 0.043 120.483 120.400 0.067 0.000 2.117 37 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 37 D C 1.634 177.949 176.300 0.026 0.000 0.982 37 D CA 1.338 55.386 54.000 0.080 0.000 0.828 37 D CB -0.530 40.294 40.800 0.040 0.000 0.967 37 D HN 0.370 nan 8.370 nan 0.000 0.464 38 D N 0.326 120.701 120.400 -0.041 0.000 2.182 38 D HA -0.091 4.549 4.640 -0.001 0.000 0.201 38 D C 2.241 178.404 176.300 -0.228 0.000 0.986 38 D CA 0.349 54.245 54.000 -0.173 0.000 0.847 38 D CB -0.154 40.586 40.800 -0.101 0.000 0.942 38 D HN 0.288 nan 8.370 nan 0.000 0.467 39 I N -0.108 120.426 120.570 -0.060 0.000 2.202 39 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 39 I C 2.284 178.269 176.117 -0.220 0.000 1.091 39 I CA 0.828 62.059 61.300 -0.115 0.000 1.368 39 I CB -0.327 37.657 38.000 -0.027 0.000 1.058 39 I HN 0.002 nan 8.210 nan 0.000 0.410 40 Y N 1.913 122.088 120.300 -0.209 0.000 2.114 40 Y HA -0.311 4.239 4.550 -0.001 0.000 0.282 40 Y C 2.850 178.623 175.900 -0.212 0.000 1.165 40 Y CA 1.714 59.711 58.100 -0.173 0.000 1.148 40 Y CB -0.510 37.974 38.460 0.040 0.000 0.972 40 Y HN 0.055 nan 8.280 nan 0.000 0.504 41 S N -0.561 114.986 115.700 -0.256 0.000 2.370 41 S HA -0.250 4.219 4.470 -0.001 0.000 0.226 41 S C 1.804 176.176 174.600 -0.380 0.000 1.033 41 S CA 1.800 59.796 58.200 -0.341 0.000 1.011 41 S CB -0.754 62.224 63.200 -0.370 0.000 0.852 41 S HN 0.647 nan 8.310 nan 0.000 0.457 42 Y N 1.429 121.463 120.300 -0.443 0.000 2.242 42 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 42 Y C 2.671 178.147 175.900 -0.707 0.000 1.137 42 Y CA 0.590 58.287 58.100 -0.672 0.000 1.181 42 Y CB -0.517 37.177 38.460 -1.276 0.000 0.989 42 Y HN 0.276 nan 8.280 nan 0.000 0.527 43 A N -0.376 122.083 122.820 -0.603 0.000 1.902 43 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 43 A C 1.927 179.429 177.584 -0.137 0.000 1.181 43 A CA 1.619 53.321 52.037 -0.558 0.000 0.623 43 A CB -1.175 17.079 19.000 -1.243 0.000 0.818 43 A HN 0.505 nan 8.150 nan 0.000 0.443 44 Y N 0.724 120.852 120.300 -0.286 0.000 2.114 44 Y HA -0.182 4.367 4.550 -0.001 0.000 0.284 44 Y C 2.213 178.209 175.900 0.161 0.000 1.143 44 Y CA 1.601 59.691 58.100 -0.016 0.000 1.135 44 Y CB -0.621 37.719 38.460 -0.200 0.000 0.980 44 Y HN 0.361 nan 8.280 nan 0.000 0.499 45 D N -0.647 119.893 120.400 0.234 0.000 2.116 45 D HA -0.236 4.403 4.640 -0.001 0.000 0.193 45 D C 2.243 178.780 176.300 0.394 0.000 0.998 45 D CA 1.659 55.824 54.000 0.275 0.000 0.836 45 D CB -0.665 40.342 40.800 0.346 0.000 0.951 45 D HN 0.388 nan 8.370 nan 0.000 0.449 46 F N -1.075 118.956 119.950 0.136 0.000 2.325 46 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 46 F C 2.206 178.110 175.800 0.173 0.000 1.090 46 F CA 0.099 58.193 58.000 0.156 0.000 1.392 46 F CB -0.132 39.005 39.000 0.229 0.000 1.053 46 F HN 0.027 nan 8.300 nan 0.000 0.521 47 Y N 1.419 121.880 120.300 0.268 0.000 2.084 47 Y HA -0.267 4.283 4.550 -0.001 0.000 0.279 47 Y C 2.371 178.298 175.900 0.045 0.000 1.119 47 Y CA 1.453 59.653 58.100 0.166 0.000 1.101 47 Y CB -0.423 38.161 38.460 0.207 0.000 0.989 47 Y HN -0.123 nan 8.280 nan 0.000 0.484 48 N N 0.955 119.571 118.700 -0.140 0.000 2.021 48 N HA -0.228 4.512 4.740 -0.001 0.000 0.198 48 N C 1.255 176.670 175.510 -0.158 0.000 1.041 48 N CA 1.984 54.887 53.050 -0.244 0.000 0.862 48 N CB -0.611 37.767 38.487 -0.183 0.000 1.048 48 N HN 0.333 nan 8.380 nan 0.000 0.427 49 K N 0.424 120.782 120.400 -0.070 0.000 2.665 49 K HA 0.066 4.386 4.320 -0.001 0.000 0.196 49 K C 1.056 177.604 176.600 -0.087 0.000 1.021 49 K CA 0.442 56.684 56.287 -0.075 0.000 1.066 49 K CB -0.426 32.027 32.500 -0.078 0.000 0.849 49 K HN 0.400 nan 8.250 nan 0.000 0.500 50 G N 1.327 110.069 108.800 -0.096 0.000 2.245 50 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.264 50 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.264 50 G C 0.148 175.028 174.900 -0.034 0.000 0.985 50 G CA 0.049 45.098 45.100 -0.084 0.000 0.625 50 G HN 0.401 nan 8.290 nan 0.000 0.536 51 R N 0.840 121.327 120.500 -0.022 0.000 2.612 51 R HA 0.330 4.670 4.340 -0.001 0.000 0.273 51 R C 1.443 177.808 176.300 0.107 0.000 1.376 51 R CA -0.596 55.502 56.100 -0.002 0.000 1.171 51 R CB 0.057 30.291 30.300 -0.109 0.000 1.151 51 R HN 0.220 nan 8.270 nan 0.000 0.560 52 I N 1.829 122.454 120.570 0.092 0.000 2.110 52 I HA -0.227 3.943 4.170 -0.001 0.000 0.236 52 I C 1.810 177.998 176.117 0.118 0.000 1.068 52 I CA 1.556 62.941 61.300 0.142 0.000 1.333 52 I CB -0.630 37.428 38.000 0.096 0.000 1.054 52 I HN 0.517 nan 8.210 nan 0.000 0.402 53 E N 0.599 120.832 120.200 0.055 0.000 2.219 53 E HA -0.244 4.106 4.350 -0.001 0.000 0.198 53 E C 1.908 178.516 176.600 0.014 0.000 0.998 53 E CA 1.264 57.674 56.400 0.017 0.000 0.818 53 E CB -0.133 29.565 29.700 -0.003 0.000 0.741 53 E HN 0.594 nan 8.360 nan 0.000 0.477 54 E N 0.508 120.746 120.200 0.064 0.000 2.152 54 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 54 E C 1.980 178.610 176.600 0.051 0.000 0.983 54 E CA 0.836 57.277 56.400 0.069 0.000 0.818 54 E CB -0.024 29.823 29.700 0.245 0.000 0.758 54 E HN 0.243 nan 8.360 nan 0.000 0.467 55 A N 1.495 124.448 122.820 0.222 0.000 2.021 55 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 55 A C 2.019 179.716 177.584 0.188 0.000 1.163 55 A CA 0.856 53.048 52.037 0.259 0.000 0.676 55 A CB -0.256 19.004 19.000 0.433 0.000 0.818 55 A HN 0.237 nan 8.150 nan 0.000 0.453 56 E N 0.173 120.443 120.200 0.117 0.000 2.265 56 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 56 E C 1.475 178.088 176.600 0.022 0.000 0.996 56 E CA 1.322 57.754 56.400 0.054 0.000 0.832 56 E CB -0.057 29.601 29.700 -0.071 0.000 0.756 56 E HN 0.359 nan 8.360 nan 0.000 0.491 57 V N 0.299 120.165 119.914 -0.081 0.000 2.273 57 V HA -0.174 3.946 4.120 -0.001 0.000 0.242 57 V C 1.930 177.978 176.094 -0.076 0.000 1.035 57 V CA 1.405 63.621 62.300 -0.139 0.000 1.013 57 V CB -0.722 30.911 31.823 -0.318 0.000 0.652 57 V HN 0.246 nan 8.190 nan 0.000 0.452 58 F N 0.078 119.948 119.950 -0.134 0.000 2.147 58 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 58 F C 2.150 177.870 175.800 -0.133 0.000 1.084 58 F CA 1.587 59.451 58.000 -0.227 0.000 1.268 58 F CB -1.125 37.605 39.000 -0.449 0.000 1.009 58 F HN 0.081 nan 8.300 nan 0.000 0.486 59 F N -0.590 119.471 119.950 0.185 0.000 2.098 59 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 59 F C 2.639 178.495 175.800 0.094 0.000 1.107 59 F CA 1.089 59.155 58.000 0.109 0.000 1.234 59 F CB -0.532 38.499 39.000 0.051 0.000 1.002 59 F HN -0.272 nan 8.300 nan 0.000 0.472 60 R N -0.136 120.522 120.500 0.262 0.000 2.200 60 R HA -0.231 4.109 4.340 -0.001 0.000 0.234 60 R C 2.143 178.541 176.300 0.162 0.000 1.127 60 R CA 1.402 57.613 56.100 0.184 0.000 0.989 60 R CB -0.520 29.858 30.300 0.129 0.000 0.869 60 R HN 0.337 nan 8.270 nan 0.000 0.459 61 F N 0.696 120.665 119.950 0.032 0.000 2.098 61 F HA -0.087 4.440 4.527 -0.001 0.000 0.294 61 F C 1.851 177.658 175.800 0.012 0.000 1.107 61 F CA 1.214 59.213 58.000 -0.002 0.000 1.234 61 F CB -0.270 38.750 39.000 0.034 0.000 1.002 61 F HN -0.080 nan 8.300 nan 0.000 0.472 62 L N -0.442 120.867 121.223 0.142 0.000 2.079 62 L HA -0.316 4.024 4.340 -0.001 0.000 0.210 62 L C 2.545 179.370 176.870 -0.075 0.000 1.081 62 L CA 1.385 56.139 54.840 -0.142 0.000 0.752 62 L CB -0.948 40.793 42.059 -0.529 0.000 0.896 62 L HN 0.322 nan 8.230 nan 0.000 0.433 63 C N -0.488 118.843 119.300 0.052 0.000 2.440 63 C HA -0.091 4.369 4.460 -0.001 0.000 0.278 63 C C 2.698 177.765 174.990 0.130 0.000 1.295 63 C CA 0.100 59.201 59.018 0.138 0.000 1.738 63 C CB -0.623 27.220 27.740 0.172 0.000 1.987 63 C HN 0.432 nan 8.230 nan 0.000 0.492 64 I N -0.391 120.158 120.570 -0.035 0.000 2.208 64 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 64 I C 2.400 178.378 176.117 -0.232 0.000 1.097 64 I CA 1.861 63.051 61.300 -0.184 0.000 1.363 64 I CB -0.417 37.371 38.000 -0.353 0.000 1.051 64 I HN 0.313 nan 8.210 nan 0.000 0.413 65 Y N 0.568 120.745 120.300 -0.206 0.000 2.196 65 Y HA -0.144 4.405 4.550 -0.001 0.000 0.265 65 Y C 1.437 177.332 175.900 -0.007 0.000 1.076 65 Y CA 1.009 59.019 58.100 -0.150 0.000 1.070 65 Y CB -0.478 37.847 38.460 -0.225 0.000 1.009 65 Y HN 0.017 nan 8.280 nan 0.000 0.473 66 D N -0.237 120.320 120.400 0.261 0.000 2.518 66 D HA 0.028 4.668 4.640 -0.001 0.000 0.230 66 D C 0.384 176.820 176.300 0.228 0.000 1.138 66 D CA -0.242 53.912 54.000 0.257 0.000 0.964 66 D CB -0.496 40.493 40.800 0.315 0.000 1.011 66 D HN 0.132 nan 8.370 nan 0.000 0.517 67 F N 2.195 122.090 119.950 -0.092 0.000 2.502 67 F HA 0.021 4.548 4.527 -0.001 0.000 0.298 67 F C 0.415 176.019 175.800 -0.327 0.000 1.111 67 F CA 0.709 58.555 58.000 -0.256 0.000 1.445 67 F CB 0.081 38.797 39.000 -0.473 0.000 1.081 67 F HN 0.304 nan 8.300 nan 0.000 0.558 68 Y N -0.174 120.204 120.300 0.129 0.000 2.718 68 Y HA 0.179 4.729 4.550 -0.000 0.000 0.322 68 Y C 0.358 176.208 175.900 -0.084 0.000 1.122 68 Y CA -0.654 57.460 58.100 0.023 0.000 1.348 68 Y CB -0.614 37.894 38.460 0.080 0.000 1.174 68 Y HN -0.099 nan 8.280 nan 0.000 0.523 69 N N 0.550 119.202 118.700 -0.080 0.000 2.437 69 N HA 0.105 4.845 4.740 -0.001 0.000 0.259 69 N C 0.876 176.234 175.510 -0.254 0.000 0.983 69 N CA 0.073 52.980 53.050 -0.239 0.000 0.937 69 N CB 1.606 39.763 38.487 -0.551 0.000 1.122 69 N HN 0.069 nan 8.380 nan 0.000 0.499 70 V N 2.944 122.741 119.914 -0.195 0.000 2.332 70 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 70 V C 1.621 177.631 176.094 -0.140 0.000 1.055 70 V CA 1.579 63.800 62.300 -0.132 0.000 1.038 70 V CB -0.304 31.475 31.823 -0.074 0.000 0.651 70 V HN 0.621 nan 8.190 nan 0.000 0.450 71 D N -0.853 119.403 120.400 -0.240 0.000 2.117 71 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 71 D C 2.121 178.413 176.300 -0.014 0.000 0.987 71 D CA 1.700 55.582 54.000 -0.197 0.000 0.829 71 D CB -0.219 40.317 40.800 -0.440 0.000 0.961 71 D HN 0.632 nan 8.370 nan 0.000 0.460 72 Y N 0.507 120.760 120.300 -0.079 0.000 2.220 72 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 72 Y C 2.604 178.449 175.900 -0.092 0.000 1.129 72 Y CA -0.164 57.959 58.100 0.038 0.000 1.161 72 Y CB 0.034 38.515 38.460 0.036 0.000 0.997 72 Y HN -0.088 nan 8.280 nan 0.000 0.522 73 I N -0.212 120.325 120.570 -0.056 0.000 2.226 73 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 73 I C 2.205 178.210 176.117 -0.187 0.000 1.100 73 I CA 1.448 62.633 61.300 -0.191 0.000 1.374 73 I CB -0.779 37.054 38.000 -0.278 0.000 1.057 73 I HN 0.385 nan 8.210 nan 0.000 0.413 74 M N 0.606 120.137 119.600 -0.114 0.000 2.117 74 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 74 M C 2.411 178.567 176.300 -0.239 0.000 1.065 74 M CA 1.685 56.939 55.300 -0.077 0.000 1.114 74 M CB -1.714 30.922 32.600 0.061 0.000 1.361 74 M HN 0.276 nan 8.290 nan 0.000 0.408 75 G N 0.553 109.134 108.800 -0.366 0.000 2.480 75 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 75 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 75 G C 1.491 175.745 174.900 -1.076 0.000 1.200 75 G CA 0.773 45.267 45.100 -1.010 0.000 0.782 75 G HN 0.366 nan 8.290 nan 0.000 0.554 76 L N 1.619 122.413 121.223 -0.715 0.000 2.012 76 L HA 0.030 4.369 4.340 -0.001 0.000 0.210 76 L C 3.118 179.846 176.870 -0.236 0.000 1.073 76 L CA 2.270 56.901 54.840 -0.349 0.000 0.748 76 L CB -1.026 41.011 42.059 -0.037 0.000 0.891 76 L HN 0.281 nan 8.230 nan 0.000 0.431 77 A N -0.693 121.959 122.820 -0.281 0.000 1.902 77 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 77 A C 2.431 179.821 177.584 -0.324 0.000 1.181 77 A CA 1.845 53.650 52.037 -0.388 0.000 0.623 77 A CB -1.139 17.271 19.000 -0.982 0.000 0.818 77 A HN 0.570 nan 8.150 nan 0.000 0.443 78 A N -0.422 122.214 122.820 -0.306 0.000 2.019 78 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 78 A C 2.074 179.598 177.584 -0.100 0.000 1.164 78 A CA 1.493 53.442 52.037 -0.146 0.000 0.644 78 A CB -0.495 18.372 19.000 -0.222 0.000 0.805 78 A HN 0.532 nan 8.150 nan 0.000 0.449 79 I N -2.474 117.968 120.570 -0.212 0.000 2.339 79 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 79 I C 2.136 178.161 176.117 -0.153 0.000 1.096 79 I CA 0.994 62.202 61.300 -0.152 0.000 1.408 79 I CB -0.429 37.434 38.000 -0.228 0.000 1.092 79 I HN 0.384 nan 8.210 nan 0.000 0.423 80 Y N 0.900 121.142 120.300 -0.096 0.000 2.384 80 Y HA -0.294 4.255 4.550 -0.001 0.000 0.289 80 Y C 2.736 178.548 175.900 -0.147 0.000 1.152 80 Y CA 1.295 59.328 58.100 -0.111 0.000 1.258 80 Y CB -0.202 38.188 38.460 -0.116 0.000 0.979 80 Y HN 0.284 nan 8.280 nan 0.000 0.549 81 Q N 0.197 120.032 119.800 0.058 0.000 2.163 81 Q HA -0.096 4.244 4.340 -0.001 0.000 0.198 81 Q C 2.026 178.049 176.000 0.038 0.000 0.954 81 Q CA 0.988 56.846 55.803 0.091 0.000 0.851 81 Q CB 0.005 28.898 28.738 0.258 0.000 0.928 81 Q HN 0.545 nan 8.270 nan 0.000 0.459 82 I N 0.518 121.124 120.570 0.061 0.000 2.353 82 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 82 I C 1.777 177.885 176.117 -0.015 0.000 1.119 82 I CA 1.026 62.368 61.300 0.071 0.000 1.417 82 I CB -0.162 37.909 38.000 0.119 0.000 1.078 82 I HN 0.038 nan 8.210 nan 0.000 0.421 83 K N 1.054 121.416 120.400 -0.063 0.000 2.555 83 K HA -0.030 4.290 4.320 -0.001 0.000 0.193 83 K C 0.024 176.518 176.600 -0.176 0.000 1.032 83 K CA 0.326 56.564 56.287 -0.082 0.000 1.004 83 K CB 0.023 32.483 32.500 -0.067 0.000 0.804 83 K HN 0.262 nan 8.250 nan 0.000 0.496 84 E N -0.036 119.933 120.200 -0.385 0.000 3.070 84 E HA -0.237 4.113 4.350 -0.001 0.000 0.285 84 E C -0.796 175.276 176.600 -0.880 0.000 0.972 84 E CA 0.482 56.363 56.400 -0.866 0.000 0.915 84 E CB -1.392 28.129 29.700 -0.299 0.000 1.466 84 E HN 0.457 nan 8.360 nan 0.000 0.432 85 Q N -0.294 119.185 119.800 -0.535 0.000 3.008 85 Q HA 0.254 4.593 4.340 -0.001 0.000 0.307 85 Q C 0.592 176.485 176.000 -0.179 0.000 1.273 85 Q CA -0.332 55.331 55.803 -0.233 0.000 1.091 85 Q CB -0.026 28.710 28.738 -0.003 0.000 1.393 85 Q HN 0.247 nan 8.270 nan 0.000 0.521 86 F N 0.227 120.217 119.950 0.066 0.000 2.171 86 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 86 F C 2.482 178.304 175.800 0.036 0.000 1.090 86 F CA 0.854 58.893 58.000 0.065 0.000 1.293 86 F CB 0.141 39.179 39.000 0.063 0.000 1.013 86 F HN 0.383 nan 8.300 nan 0.000 0.486 87 Q N 0.983 120.886 119.800 0.172 0.000 2.061 87 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 87 Q C 2.002 178.007 176.000 0.008 0.000 0.984 87 Q CA 1.907 57.759 55.803 0.083 0.000 0.846 87 Q CB -0.453 28.313 28.738 0.047 0.000 0.902 87 Q HN 0.485 nan 8.270 nan 0.000 0.421 88 Q N -0.773 118.979 119.800 -0.081 0.000 2.079 88 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 88 Q C 2.096 177.967 176.000 -0.216 0.000 0.974 88 Q CA 1.262 56.919 55.803 -0.243 0.000 0.840 88 Q CB -0.312 28.098 28.738 -0.546 0.000 0.898 88 Q HN 0.492 nan 8.270 nan 0.000 0.430 89 A N 1.478 124.242 122.820 -0.093 0.000 1.908 89 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 89 A C 2.333 179.915 177.584 -0.004 0.000 1.181 89 A CA 1.754 53.765 52.037 -0.044 0.000 0.627 89 A CB -0.745 18.323 19.000 0.113 0.000 0.818 89 A HN 0.402 nan 8.150 nan 0.000 0.445 90 A N -0.148 122.758 122.820 0.143 0.000 1.969 90 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 90 A C 1.679 179.342 177.584 0.133 0.000 1.169 90 A CA 1.667 53.834 52.037 0.216 0.000 0.635 90 A CB -0.436 18.657 19.000 0.155 0.000 0.810 90 A HN 0.488 nan 8.150 nan 0.000 0.445 91 D N -0.062 120.365 120.400 0.046 0.000 2.224 91 D HA -0.052 4.587 4.640 -0.001 0.000 0.205 91 D C 1.877 178.201 176.300 0.041 0.000 0.965 91 D CA 0.684 54.706 54.000 0.037 0.000 0.852 91 D CB -0.173 40.626 40.800 -0.000 0.000 0.947 91 D HN 0.442 nan 8.370 nan 0.000 0.494 92 L N -0.279 120.930 121.223 -0.023 0.000 2.095 92 L HA -0.149 4.191 4.340 -0.001 0.000 0.204 92 L C 2.316 179.170 176.870 -0.025 0.000 1.080 92 L CA 0.733 55.535 54.840 -0.064 0.000 0.759 92 L CB -0.270 41.684 42.059 -0.176 0.000 0.914 92 L HN -0.013 nan 8.230 nan 0.000 0.439 93 Y N 0.006 120.332 120.300 0.043 0.000 2.224 93 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 93 Y C 2.602 178.556 175.900 0.090 0.000 1.146 93 Y CA 0.826 58.964 58.100 0.062 0.000 1.182 93 Y CB -0.944 37.554 38.460 0.064 0.000 0.983 93 Y HN 0.153 nan 8.280 nan 0.000 0.524 94 A N -0.439 122.523 122.820 0.236 0.000 1.892 94 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 94 A C 2.452 180.142 177.584 0.177 0.000 1.188 94 A CA 2.359 54.514 52.037 0.196 0.000 0.631 94 A CB -1.213 17.868 19.000 0.134 0.000 0.822 94 A HN 0.249 nan 8.150 nan 0.000 0.447 95 V N -0.474 119.519 119.914 0.132 0.000 2.453 95 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 95 V C 2.996 179.133 176.094 0.071 0.000 1.048 95 V CA 1.617 63.977 62.300 0.101 0.000 1.049 95 V CB -1.136 30.754 31.823 0.112 0.000 0.672 95 V HN 0.616 nan 8.190 nan 0.000 0.457 96 A N -0.748 122.124 122.820 0.088 0.000 2.024 96 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 96 A C 2.122 179.792 177.584 0.143 0.000 1.164 96 A CA 2.030 54.120 52.037 0.088 0.000 0.643 96 A CB -0.619 18.468 19.000 0.146 0.000 0.806 96 A HN 0.611 nan 8.150 nan 0.000 0.451 97 F N -0.093 119.862 119.950 0.007 0.000 2.317 97 F HA 0.220 4.747 4.527 -0.001 0.000 0.293 97 F C 2.427 178.181 175.800 -0.077 0.000 1.085 97 F CA 0.819 58.782 58.000 -0.061 0.000 1.390 97 F CB -0.020 38.930 39.000 -0.084 0.000 1.077 97 F HN 0.246 nan 8.300 nan 0.000 0.517 98 A N 1.101 123.772 122.820 -0.248 0.000 1.940 98 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 98 A C 2.004 179.454 177.584 -0.223 0.000 1.176 98 A CA 1.726 53.581 52.037 -0.305 0.000 0.631 98 A CB -1.219 17.715 19.000 -0.110 0.000 0.814 98 A HN 0.504 nan 8.150 nan 0.000 0.446 99 L N -0.239 120.919 121.223 -0.109 0.000 2.552 99 L HA 0.073 4.412 4.340 -0.001 0.000 0.227 99 L C 1.464 178.271 176.870 -0.104 0.000 1.146 99 L CA 0.031 54.825 54.840 -0.077 0.000 0.858 99 L CB -0.531 41.518 42.059 -0.017 0.000 0.969 99 L HN 0.398 nan 8.230 nan 0.000 0.451 100 G N 1.709 110.415 108.800 -0.157 0.000 2.444 100 G HA2 0.128 4.088 3.960 -0.001 0.000 0.303 100 G HA3 0.128 4.088 3.960 -0.001 0.000 0.303 100 G C 0.442 175.234 174.900 -0.179 0.000 1.032 100 G CA -0.531 44.502 45.100 -0.111 0.000 1.137 100 G HN 0.350 nan 8.290 nan 0.000 0.430 101 K N 2.628 122.973 120.400 -0.092 0.000 2.307 101 K HA -0.023 4.297 4.320 -0.001 0.000 0.219 101 K C -0.051 176.536 176.600 -0.021 0.000 1.220 101 K CA -0.415 55.830 56.287 -0.070 0.000 1.208 101 K CB -0.389 32.090 32.500 -0.036 0.000 1.270 101 K HN 0.332 nan 8.250 nan 0.000 0.225 102 N N 1.495 120.164 118.700 -0.050 0.000 2.738 102 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 102 N C -1.287 174.306 175.510 0.139 0.000 1.047 102 N CA 1.298 54.394 53.050 0.076 0.000 0.707 102 N CB -0.889 37.704 38.487 0.175 0.000 0.937 102 N HN 0.748 nan 8.380 nan 0.000 0.545 103 D N -0.456 119.998 120.400 0.090 0.000 2.329 103 D HA 0.234 4.874 4.640 -0.001 0.000 0.232 103 D C 0.318 176.640 176.300 0.038 0.000 1.088 103 D CA -0.316 53.756 54.000 0.121 0.000 0.835 103 D CB 0.282 41.144 40.800 0.104 0.000 1.078 103 D HN 0.208 nan 8.370 nan 0.000 0.495 104 Y N 1.828 122.161 120.300 0.056 0.000 2.457 104 Y HA 0.038 4.587 4.550 -0.000 0.000 0.263 104 Y C 2.284 178.105 175.900 -0.132 0.000 1.164 104 Y CA 0.051 58.078 58.100 -0.122 0.000 1.274 104 Y CB 0.571 38.970 38.460 -0.101 0.000 1.097 104 Y HN 0.358 nan 8.280 nan 0.000 0.523 105 T N 1.233 115.814 114.554 0.044 0.000 2.635 105 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 105 T C -0.492 174.186 174.700 -0.038 0.000 1.040 105 T CA 1.778 63.883 62.100 0.009 0.000 1.156 105 T CB -1.208 67.716 68.868 0.094 0.000 0.863 105 T HN 0.182 nan 8.240 nan 0.000 0.430 106 P HA -0.040 nan 4.420 nan 0.000 0.217 106 P C 1.563 178.709 177.300 -0.256 0.000 1.148 106 P CA 0.644 63.723 63.100 -0.037 0.000 0.828 106 P CB -0.204 31.591 31.700 0.158 0.000 0.783 107 V N -1.329 118.390 119.914 -0.326 0.000 2.453 107 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 107 V C 2.119 178.034 176.094 -0.298 0.000 1.048 107 V CA 1.377 63.461 62.300 -0.361 0.000 1.049 107 V CB -1.230 30.334 31.823 -0.432 0.000 0.672 107 V HN 0.042 nan 8.190 nan 0.000 0.457 108 F N 0.668 120.391 119.950 -0.378 0.000 2.095 108 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 108 F C 2.633 178.140 175.800 -0.488 0.000 1.104 108 F CA 2.134 59.894 58.000 -0.399 0.000 1.232 108 F CB -0.284 38.480 39.000 -0.393 0.000 0.987 108 F HN 0.263 nan 8.300 nan 0.000 0.475 109 H N -0.573 118.182 119.070 -0.525 0.000 2.389 109 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 109 H C 2.193 177.153 175.328 -0.613 0.000 1.081 109 H CA 1.785 57.403 56.048 -0.716 0.000 1.345 109 H CB -1.107 28.089 29.762 -0.943 0.000 1.393 109 H HN 0.274 nan 8.280 nan 0.000 0.520 110 T N 0.075 114.361 114.554 -0.447 0.000 2.897 110 T HA -0.103 4.247 4.350 -0.001 0.000 0.271 110 T C 2.235 176.729 174.700 -0.342 0.000 1.084 110 T CA 0.954 62.916 62.100 -0.230 0.000 1.123 110 T CB -0.423 68.357 68.868 -0.147 0.000 0.865 110 T HN 0.541 nan 8.240 nan 0.000 0.496 111 G N 0.856 109.286 108.800 -0.618 0.000 2.394 111 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.214 111 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.214 111 G C 1.460 176.032 174.900 -0.547 0.000 1.176 111 G CA 0.297 44.828 45.100 -0.948 0.000 0.786 111 G HN 0.425 nan 8.290 nan 0.000 0.533 112 Q N -0.566 118.952 119.800 -0.470 0.000 2.112 112 Q HA -0.154 4.186 4.340 -0.001 0.000 0.206 112 Q C 2.766 178.673 176.000 -0.154 0.000 0.987 112 Q CA 1.642 57.314 55.803 -0.217 0.000 0.858 112 Q CB -0.335 28.264 28.738 -0.231 0.000 0.905 112 Q HN 0.528 nan 8.270 nan 0.000 0.420 113 C N 0.363 119.590 119.300 -0.121 0.000 2.442 113 C HA -0.121 4.339 4.460 -0.001 0.000 0.279 113 C C 2.500 177.409 174.990 -0.135 0.000 1.237 113 C CA 0.450 59.426 59.018 -0.069 0.000 1.722 113 C CB -0.808 27.019 27.740 0.145 0.000 2.056 113 C HN 0.537 nan 8.230 nan 0.000 0.469 114 Q N 0.186 119.920 119.800 -0.109 0.000 2.308 114 Q HA -0.144 4.196 4.340 -0.001 0.000 0.209 114 Q C 2.026 177.974 176.000 -0.086 0.000 0.985 114 Q CA 1.114 56.862 55.803 -0.091 0.000 0.881 114 Q CB -0.511 28.158 28.738 -0.115 0.000 0.917 114 Q HN 0.555 nan 8.270 nan 0.000 0.443 115 L N 0.475 121.642 121.223 -0.094 0.000 2.044 115 L HA -0.094 4.245 4.340 -0.001 0.000 0.205 115 L C 2.196 178.998 176.870 -0.113 0.000 1.075 115 L CA 1.647 56.464 54.840 -0.040 0.000 0.747 115 L CB -0.337 41.760 42.059 0.063 0.000 0.903 115 L HN 0.092 nan 8.230 nan 0.000 0.435 116 R N -0.904 119.430 120.500 -0.276 0.000 2.189 116 R HA 0.017 4.357 4.340 -0.001 0.000 0.218 116 R C 1.650 177.796 176.300 -0.255 0.000 1.074 116 R CA 0.558 56.409 56.100 -0.414 0.000 0.991 116 R CB -0.266 29.383 30.300 -1.084 0.000 0.883 116 R HN 0.319 nan 8.270 nan 0.000 0.457 117 L N 1.629 122.750 121.223 -0.170 0.000 2.645 117 L HA 0.062 4.402 4.340 -0.001 0.000 0.235 117 L C 0.028 176.887 176.870 -0.019 0.000 1.150 117 L CA 0.158 54.979 54.840 -0.032 0.000 0.911 117 L CB -0.296 41.767 42.059 0.007 0.000 1.077 117 L HN 0.104 nan 8.230 nan 0.000 0.438 118 K N 0.252 120.630 120.400 -0.037 0.000 3.177 118 K HA -0.218 4.101 4.320 -0.001 0.000 0.266 118 K C 0.302 176.899 176.600 -0.004 0.000 0.937 118 K CA 0.683 56.961 56.287 -0.014 0.000 0.702 118 K CB -1.563 30.936 32.500 -0.002 0.000 1.365 118 K HN 0.400 nan 8.250 nan 0.000 0.466 119 A N 0.541 123.356 122.820 -0.008 0.000 3.204 119 A HA 0.333 4.652 4.320 -0.001 0.000 0.327 119 A C -1.255 176.328 177.584 -0.000 0.000 0.998 119 A CA -0.918 51.118 52.037 -0.002 0.000 0.891 119 A CB 0.483 19.480 19.000 -0.005 0.000 1.061 119 A HN 0.031 nan 8.150 nan 0.000 0.478 120 P HA -0.133 nan 4.420 nan 0.000 0.228 120 P C 1.280 178.602 177.300 0.037 0.000 1.151 120 P CA 0.475 63.597 63.100 0.036 0.000 0.770 120 P CB 0.275 32.001 31.700 0.042 0.000 0.786 121 L N 0.316 121.551 121.223 0.020 0.000 2.072 121 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 121 L C 2.337 179.209 176.870 0.004 0.000 1.079 121 L CA 1.850 56.702 54.840 0.018 0.000 0.752 121 L CB -1.216 40.851 42.059 0.014 0.000 0.906 121 L HN 0.038 nan 8.230 nan 0.000 0.436 122 K N -0.411 119.981 120.400 -0.014 0.000 2.097 122 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 122 K C 2.114 178.658 176.600 -0.093 0.000 1.049 122 K CA 1.295 57.557 56.287 -0.042 0.000 0.933 122 K CB -0.114 32.361 32.500 -0.042 0.000 0.717 122 K HN 0.250 nan 8.250 nan 0.000 0.442 123 A N 2.015 124.785 122.820 -0.082 0.000 1.877 123 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 123 A C 2.087 179.615 177.584 -0.092 0.000 1.186 123 A CA 1.607 53.553 52.037 -0.152 0.000 0.620 123 A CB -0.395 18.614 19.000 0.015 0.000 0.822 123 A HN 0.195 nan 8.150 nan 0.000 0.443 124 K N -0.466 119.990 120.400 0.092 0.000 2.063 124 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 124 K C 2.016 178.674 176.600 0.096 0.000 1.048 124 K CA 1.727 58.125 56.287 0.185 0.000 0.928 124 K CB -0.158 32.416 32.500 0.123 0.000 0.713 124 K HN 0.631 nan 8.250 nan 0.000 0.442 125 E N -0.263 119.939 120.200 0.004 0.000 2.106 125 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 125 E C 2.084 178.648 176.600 -0.059 0.000 0.984 125 E CA 1.118 57.512 56.400 -0.010 0.000 0.806 125 E CB 0.018 29.709 29.700 -0.014 0.000 0.750 125 E HN 0.417 nan 8.360 nan 0.000 0.458 126 C N -0.011 119.172 119.300 -0.196 0.000 2.432 126 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 126 C C 2.308 177.151 174.990 -0.245 0.000 1.249 126 C CA 0.576 59.412 59.018 -0.304 0.000 1.725 126 C CB -1.112 26.299 27.740 -0.549 0.000 2.028 126 C HN 0.400 nan 8.230 nan 0.000 0.477 127 F N 0.947 120.884 119.950 -0.021 0.000 2.113 127 F HA -0.117 4.410 4.527 -0.001 0.000 0.297 127 F C 2.496 178.305 175.800 0.015 0.000 1.103 127 F CA 1.502 59.514 58.000 0.019 0.000 1.248 127 F CB -0.648 38.378 39.000 0.043 0.000 0.999 127 F HN 0.245 nan 8.300 nan 0.000 0.475 128 E N 0.317 120.628 120.200 0.185 0.000 2.118 128 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 128 E C 2.057 178.689 176.600 0.054 0.000 0.992 128 E CA 1.117 57.576 56.400 0.099 0.000 0.804 128 E CB -0.280 29.466 29.700 0.076 0.000 0.741 128 E HN 0.240 nan 8.360 nan 0.000 0.458 129 L N 0.062 121.315 121.223 0.050 0.000 2.093 129 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 129 L C 2.099 178.945 176.870 -0.040 0.000 1.085 129 L CA 1.142 56.018 54.840 0.059 0.000 0.755 129 L CB -0.074 42.025 42.059 0.068 0.000 0.904 129 L HN -0.020 nan 8.230 nan 0.000 0.435 130 V N -0.508 119.385 119.914 -0.035 0.000 2.358 130 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 130 V C 2.409 178.418 176.094 -0.143 0.000 1.047 130 V CA 1.978 64.213 62.300 -0.109 0.000 1.035 130 V CB -0.391 31.466 31.823 0.056 0.000 0.658 130 V HN 0.376 nan 8.190 nan 0.000 0.452 131 I N -0.241 120.299 120.570 -0.051 0.000 2.286 131 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 131 I C 2.597 178.641 176.117 -0.122 0.000 1.115 131 I CA 1.800 63.064 61.300 -0.060 0.000 1.392 131 I CB -0.202 37.790 38.000 -0.012 0.000 1.065 131 I HN 0.396 nan 8.210 nan 0.000 0.418 132 Q N -0.237 119.470 119.800 -0.156 0.000 2.269 132 Q HA -0.157 4.183 4.340 -0.001 0.000 0.201 132 Q C 1.463 177.177 176.000 -0.476 0.000 0.946 132 Q CA 1.341 56.975 55.803 -0.281 0.000 0.877 132 Q CB 0.228 28.798 28.738 -0.279 0.000 0.963 132 Q HN 0.602 nan 8.270 nan 0.000 0.472 133 H N -1.544 117.322 119.070 -0.339 0.000 3.046 133 H HA 0.271 4.827 4.556 -0.000 0.000 0.262 133 H C -0.036 175.047 175.328 -0.408 0.000 1.044 133 H CA 0.077 55.886 56.048 -0.399 0.000 1.209 133 H CB 1.064 30.500 29.762 -0.542 0.000 1.507 133 H HN -0.019 nan 8.280 nan 0.000 0.507 134 S N 0.104 115.607 115.700 -0.329 0.000 2.601 134 S HA 0.098 4.568 4.470 -0.001 0.000 0.271 134 S C 0.774 175.352 174.600 -0.038 0.000 1.305 134 S CA -0.397 57.719 58.200 -0.140 0.000 1.022 134 S CB 0.568 63.707 63.200 -0.101 0.000 0.940 134 S HN 0.476 nan 8.310 nan 0.000 0.525 135 N N 1.169 119.888 118.700 0.030 0.000 2.184 135 N HA 0.138 4.878 4.740 -0.001 0.000 0.206 135 N C -0.986 174.534 175.510 0.015 0.000 1.151 135 N CA -0.163 52.900 53.050 0.022 0.000 0.878 135 N CB 0.374 38.888 38.487 0.045 0.000 1.014 135 N HN 0.517 nan 8.380 nan 0.000 0.512 136 D N 1.282 121.691 120.400 0.015 0.000 2.383 136 D HA -0.026 4.613 4.640 -0.001 0.000 0.245 136 D C 0.949 177.232 176.300 -0.029 0.000 1.263 136 D CA 0.220 54.219 54.000 -0.002 0.000 0.936 136 D CB 0.902 41.699 40.800 -0.005 0.000 1.053 136 D HN 0.086 nan 8.370 nan 0.000 0.507 137 E N 3.753 123.939 120.200 -0.023 0.000 2.085 137 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 137 E C 1.720 178.293 176.600 -0.045 0.000 0.994 137 E CA 1.329 57.710 56.400 -0.031 0.000 0.801 137 E CB 0.054 29.742 29.700 -0.020 0.000 0.743 137 E HN 0.496 nan 8.360 nan 0.000 0.453 138 K N -0.148 120.225 120.400 -0.045 0.000 2.057 138 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 138 K C 2.154 178.687 176.600 -0.112 0.000 1.049 138 K CA 1.379 57.631 56.287 -0.060 0.000 0.931 138 K CB -0.285 32.190 32.500 -0.041 0.000 0.714 138 K HN 0.252 nan 8.250 nan 0.000 0.440 139 L N 1.772 122.913 121.223 -0.137 0.000 2.056 139 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 139 L C 2.072 178.807 176.870 -0.225 0.000 1.078 139 L CA 1.712 56.401 54.840 -0.251 0.000 0.749 139 L CB -0.289 41.642 42.059 -0.214 0.000 0.901 139 L HN 0.078 nan 8.230 nan 0.000 0.433 140 K N -0.398 119.927 120.400 -0.124 0.000 2.103 140 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 140 K C 2.077 178.635 176.600 -0.071 0.000 1.048 140 K CA 1.876 58.113 56.287 -0.084 0.000 0.930 140 K CB -0.285 32.177 32.500 -0.063 0.000 0.716 140 K HN 0.405 nan 8.250 nan 0.000 0.444 141 I N 1.114 121.639 120.570 -0.076 0.000 2.179 141 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 141 I C 2.179 178.264 176.117 -0.053 0.000 1.088 141 I CA 1.363 62.630 61.300 -0.055 0.000 1.357 141 I CB -0.212 37.760 38.000 -0.048 0.000 1.051 141 I HN 0.139 nan 8.210 nan 0.000 0.409 142 K N 0.929 121.261 120.400 -0.113 0.000 2.032 142 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 142 K C 2.261 178.887 176.600 0.044 0.000 1.048 142 K CA 1.703 57.937 56.287 -0.089 0.000 0.927 142 K CB -0.313 31.950 32.500 -0.396 0.000 0.712 142 K HN 0.318 nan 8.250 nan 0.000 0.441 143 A N 1.090 123.895 122.820 -0.026 0.000 1.933 143 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 143 A C 2.147 179.771 177.584 0.067 0.000 1.175 143 A CA 1.625 53.771 52.037 0.182 0.000 0.628 143 A CB -0.426 18.709 19.000 0.227 0.000 0.814 143 A HN 0.256 nan 8.150 nan 0.000 0.444 144 Q N 0.191 120.008 119.800 0.027 0.000 2.049 144 Q HA -0.073 4.267 4.340 -0.001 0.000 0.198 144 Q C 2.188 178.178 176.000 -0.017 0.000 0.971 144 Q CA 2.199 58.005 55.803 0.004 0.000 0.833 144 Q CB -0.557 28.177 28.738 -0.007 0.000 0.896 144 Q HN 0.502 nan 8.270 nan 0.000 0.434 145 S N -0.451 115.245 115.700 -0.007 0.000 2.402 145 S HA -0.174 4.296 4.470 -0.001 0.000 0.233 145 S C 1.551 176.106 174.600 -0.075 0.000 1.030 145 S CA 1.298 59.482 58.200 -0.027 0.000 1.003 145 S CB -0.491 62.704 63.200 -0.008 0.000 0.813 145 S HN 0.450 nan 8.310 nan 0.000 0.477 146 Y N 1.419 121.577 120.300 -0.238 0.000 2.163 146 Y HA 0.014 4.564 4.550 -0.001 0.000 0.288 146 Y C 2.104 177.765 175.900 -0.399 0.000 1.136 146 Y CA 0.888 58.733 58.100 -0.425 0.000 1.147 146 Y CB -0.385 37.507 38.460 -0.946 0.000 0.987 146 Y HN 0.148 nan 8.280 nan 0.000 0.509 147 L N -0.362 120.743 121.223 -0.196 0.000 2.012 147 L HA -0.295 4.045 4.340 -0.001 0.000 0.210 147 L C 1.963 178.798 176.870 -0.058 0.000 1.073 147 L CA 1.588 56.380 54.840 -0.080 0.000 0.748 147 L CB -0.498 41.559 42.059 -0.003 0.000 0.891 147 L HN 0.207 nan 8.230 nan 0.000 0.431 148 D N -0.140 120.220 120.400 -0.066 0.000 2.144 148 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 148 D C 2.130 178.384 176.300 -0.077 0.000 0.984 148 D CA 1.472 55.438 54.000 -0.057 0.000 0.834 148 D CB 0.003 40.772 40.800 -0.052 0.000 0.955 148 D HN 0.340 nan 8.370 nan 0.000 0.465 149 A N 0.234 122.979 122.820 -0.123 0.000 2.119 149 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 149 A C 2.257 179.770 177.584 -0.118 0.000 1.152 149 A CA 0.314 52.263 52.037 -0.147 0.000 0.708 149 A CB -0.351 18.500 19.000 -0.248 0.000 0.805 149 A HN 0.159 nan 8.150 nan 0.000 0.460 150 I N 0.019 120.534 120.570 -0.092 0.000 2.193 150 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 150 I C 2.785 178.887 176.117 -0.024 0.000 1.084 150 I CA 1.725 63.000 61.300 -0.041 0.000 1.365 150 I CB -0.586 37.418 38.000 0.006 0.000 1.064 150 I HN 0.569 nan 8.210 nan 0.000 0.410 151 Q N 0.318 120.106 119.800 -0.020 0.000 2.224 151 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 151 Q C 0.058 176.045 176.000 -0.021 0.000 0.970 151 Q CA 0.960 56.755 55.803 -0.013 0.000 0.865 151 Q CB -0.461 28.274 28.738 -0.006 0.000 0.922 151 Q HN 0.268 nan 8.270 nan 0.000 0.445 152 D N 1.593 121.972 120.400 -0.034 0.000 2.367 152 D HA 0.165 4.805 4.640 -0.001 0.000 0.255 152 D C -0.588 175.690 176.300 -0.036 0.000 1.300 152 D CA -0.011 53.967 54.000 -0.036 0.000 0.959 152 D CB 0.121 40.893 40.800 -0.047 0.000 1.064 152 D HN 0.132 nan 8.370 nan 0.000 0.509 153 I N 1.501 122.056 120.570 -0.026 0.000 8.182 153 I HA -0.340 3.830 4.170 -0.001 0.000 0.126 153 I C 0.362 176.467 176.117 -0.020 0.000 1.835 153 I CA 0.249 61.536 61.300 -0.022 0.000 2.072 153 I CB -0.622 37.363 38.000 -0.024 0.000 3.753 153 I HN 0.335 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.393 120.400 -0.012 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 154 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543