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_G 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 -0.659 119.911 120.570 0.001 0.000 4.624 19 I HA -0.421 3.750 4.170 0.000 0.000 0.049 19 I C 0.546 176.664 176.117 0.002 0.000 0.621 19 I CA 3.001 64.302 61.300 0.002 0.000 0.836 19 I CB -1.602 36.399 38.000 0.001 0.000 0.765 19 I HN 1.807 nan 8.210 nan 0.000 0.159 20 N N -0.520 118.181 118.700 0.002 0.000 4.875 20 N HA -0.253 4.487 4.740 0.000 0.000 0.299 20 N C 0.335 175.847 175.510 0.003 0.000 0.905 20 N CA 1.845 54.897 53.050 0.003 0.000 1.035 20 N CB -1.188 37.300 38.487 0.003 0.000 0.829 20 N HN 0.472 nan 8.380 nan 0.000 0.545 21 S N -1.052 114.651 115.700 0.004 0.000 2.931 21 S HA 0.615 5.085 4.470 0.000 0.000 0.251 21 S C 0.722 175.326 174.600 0.006 0.000 1.078 21 S CA 1.573 59.777 58.200 0.006 0.000 0.835 21 S CB -0.225 62.979 63.200 0.007 0.000 0.798 21 S HN 1.608 nan 8.310 nan 0.000 0.495 22 G N 0.910 109.713 108.800 0.005 0.000 2.331 22 G HA2 0.289 4.249 3.960 0.000 0.000 0.479 22 G HA3 0.289 4.249 3.960 0.000 0.000 0.479 22 G C -0.774 174.129 174.900 0.006 0.000 1.262 22 G CA -0.449 44.654 45.100 0.005 0.000 1.029 22 G HN 0.793 nan 8.290 nan 0.000 0.487 23 A N 0.886 123.710 122.820 0.005 0.000 2.666 23 A HA 0.710 5.030 4.320 0.000 0.000 0.301 23 A C 0.863 178.451 177.584 0.007 0.000 1.470 23 A CA 1.520 53.560 52.037 0.006 0.000 1.159 23 A CB -1.116 17.887 19.000 0.005 0.000 1.116 23 A HN 2.193 nan 8.150 nan 0.000 0.548 24 T N -1.041 113.518 114.554 0.008 0.000 2.754 24 T HA 0.737 5.087 4.350 0.000 0.000 0.296 24 T C -0.497 174.209 174.700 0.011 0.000 1.205 24 T CA -0.202 61.904 62.100 0.009 0.000 1.009 24 T CB 1.306 70.180 68.868 0.010 0.000 1.368 24 T HN 1.627 nan 8.240 nan 0.000 0.509 25 L N -1.890 119.340 121.223 0.013 0.000 4.963 25 L HA 0.269 4.609 4.340 0.000 0.000 0.271 25 L C -0.640 176.240 176.870 0.017 0.000 1.136 25 L CA -0.982 53.867 54.840 0.015 0.000 1.276 25 L CB -1.473 40.594 42.059 0.013 0.000 1.659 25 L HN 0.948 nan 8.230 nan 0.000 0.630 26 K N 2.167 122.579 120.400 0.020 0.000 4.868 26 K HA -0.140 4.180 4.320 0.000 0.000 0.314 26 K C 0.511 177.125 176.600 0.025 0.000 0.932 26 K CA 1.633 57.933 56.287 0.021 0.000 0.998 26 K CB -0.330 32.180 32.500 0.017 0.000 1.704 26 K HN 0.962 nan 8.250 nan 0.000 0.426 27 D N 0.798 121.217 120.400 0.032 0.000 2.278 27 D HA -0.013 4.627 4.640 0.000 0.000 0.240 27 D C 0.996 177.316 176.300 0.035 0.000 1.347 27 D CA 0.054 54.075 54.000 0.035 0.000 0.945 27 D CB 0.389 41.217 40.800 0.046 0.000 1.175 27 D HN 0.288 nan 8.370 nan 0.000 0.519 28 I N -1.512 119.079 120.570 0.035 0.000 5.698 28 I HA -0.246 3.924 4.170 0.000 0.000 0.126 28 I C 0.870 177.015 176.117 0.047 0.000 1.816 28 I CA -0.090 61.230 61.300 0.033 0.000 2.037 28 I CB -2.433 35.581 38.000 0.024 0.000 3.379 28 I HN 0.354 nan 8.210 nan 0.000 0.169 29 N N 1.350 120.093 118.700 0.072 0.000 2.364 29 N HA 0.076 4.816 4.740 0.000 0.000 0.183 29 N C 1.219 176.768 175.510 0.064 0.000 1.022 29 N CA 1.080 54.204 53.050 0.124 0.000 0.883 29 N CB 0.028 38.629 38.487 0.191 0.000 0.965 29 N HN 0.749 nan 8.380 nan 0.000 0.438 30 A N 1.169 123.996 122.820 0.011 0.000 2.591 30 A HA 0.022 4.343 4.320 0.000 0.000 0.244 30 A C 0.359 177.878 177.584 -0.109 0.000 1.031 30 A CA 0.395 52.389 52.037 -0.072 0.000 0.767 30 A CB -0.353 18.627 19.000 -0.033 0.000 0.942 30 A HN 0.223 nan 8.150 nan 0.000 0.514 31 I N 4.404 124.835 120.570 -0.231 0.000 2.359 31 I HA 0.258 4.428 4.170 0.000 0.000 0.294 31 I C -1.971 174.084 176.117 -0.104 0.000 0.987 31 I CA -2.049 59.153 61.300 -0.163 0.000 1.225 31 I CB 1.391 39.249 38.000 -0.237 0.000 1.366 31 I HN 0.454 nan 8.210 nan 0.000 0.466 32 P HA -0.000 nan 4.420 nan 0.000 0.266 32 P C -0.010 177.274 177.300 -0.026 0.000 1.193 32 P CA 0.025 63.108 63.100 -0.029 0.000 0.770 32 P CB 0.695 32.388 31.700 -0.012 0.000 0.836 33 D N 0.738 121.128 120.400 -0.018 0.000 2.144 33 D HA -0.155 4.486 4.640 0.000 0.000 0.200 33 D C 1.369 177.671 176.300 0.004 0.000 0.978 33 D CA 1.224 55.221 54.000 -0.006 0.000 0.833 33 D CB -0.444 40.353 40.800 -0.005 0.000 0.961 33 D HN 0.575 nan 8.370 nan 0.000 0.470 34 D N 0.108 120.508 120.400 -0.000 0.000 2.309 34 D HA -0.178 4.462 4.640 0.000 0.000 0.212 34 D C 1.879 178.181 176.300 0.004 0.000 0.968 34 D CA 0.509 54.510 54.000 0.001 0.000 0.882 34 D CB -0.215 40.584 40.800 -0.002 0.000 0.918 34 D HN 0.276 nan 8.370 nan 0.000 0.503 35 M N -0.782 118.823 119.600 0.009 0.000 2.447 35 M HA 0.064 4.544 4.480 0.000 0.000 0.266 35 M C 2.115 178.434 176.300 0.032 0.000 1.120 35 M CA 0.192 55.505 55.300 0.020 0.000 1.166 35 M CB 0.102 32.715 32.600 0.023 0.000 1.349 35 M HN -0.090 nan 8.290 nan 0.000 0.463 36 M N 1.190 120.808 119.600 0.031 0.000 2.108 36 M HA -0.222 4.258 4.480 0.000 0.000 0.261 36 M C 1.067 177.418 176.300 0.084 0.000 1.066 36 M CA 1.997 57.331 55.300 0.056 0.000 1.107 36 M CB -0.346 32.284 32.600 0.049 0.000 1.356 36 M HN 0.214 nan 8.290 nan 0.000 0.406 37 D N 0.043 120.485 120.400 0.070 0.000 2.117 37 D HA -0.149 4.492 4.640 0.000 0.000 0.198 37 D C 1.637 177.957 176.300 0.033 0.000 0.982 37 D CA 1.331 55.381 54.000 0.084 0.000 0.828 37 D CB -0.547 40.278 40.800 0.042 0.000 0.967 37 D HN 0.373 nan 8.370 nan 0.000 0.464 38 D N 0.313 120.694 120.400 -0.033 0.000 2.182 38 D HA -0.087 4.554 4.640 0.000 0.000 0.201 38 D C 2.236 178.417 176.300 -0.198 0.000 0.986 38 D CA 0.345 54.252 54.000 -0.156 0.000 0.847 38 D CB -0.148 40.602 40.800 -0.083 0.000 0.942 38 D HN 0.285 nan 8.370 nan 0.000 0.467 39 I N -0.142 120.399 120.570 -0.048 0.000 2.252 39 I HA -0.287 3.883 4.170 0.000 0.000 0.245 39 I C 2.266 178.252 176.117 -0.218 0.000 1.102 39 I CA 0.784 62.016 61.300 -0.113 0.000 1.385 39 I CB -0.301 37.684 38.000 -0.025 0.000 1.064 39 I HN 0.004 nan 8.210 nan 0.000 0.414 40 Y N 1.951 122.129 120.300 -0.203 0.000 2.128 40 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 40 Y C 2.856 178.631 175.900 -0.207 0.000 1.154 40 Y CA 1.716 59.714 58.100 -0.170 0.000 1.149 40 Y CB -0.526 37.959 38.460 0.042 0.000 0.976 40 Y HN 0.055 nan 8.280 nan 0.000 0.505 41 S N -0.451 115.107 115.700 -0.237 0.000 2.365 41 S HA -0.273 4.197 4.470 0.000 0.000 0.225 41 S C 1.818 176.197 174.600 -0.368 0.000 1.039 41 S CA 1.906 59.910 58.200 -0.326 0.000 1.033 41 S CB -0.856 62.128 63.200 -0.361 0.000 0.887 41 S HN 0.648 nan 8.310 nan 0.000 0.447 42 Y N 1.451 121.486 120.300 -0.442 0.000 2.224 42 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 42 Y C 2.680 178.175 175.900 -0.675 0.000 1.146 42 Y CA 0.628 58.332 58.100 -0.660 0.000 1.182 42 Y CB -0.525 37.160 38.460 -1.292 0.000 0.983 42 Y HN 0.284 nan 8.280 nan 0.000 0.524 43 A N -0.490 121.983 122.820 -0.578 0.000 1.902 43 A HA -0.237 4.083 4.320 0.000 0.000 0.217 43 A C 1.925 179.435 177.584 -0.123 0.000 1.181 43 A CA 1.584 53.305 52.037 -0.527 0.000 0.623 43 A CB -1.141 17.156 19.000 -1.171 0.000 0.818 43 A HN 0.509 nan 8.150 nan 0.000 0.443 44 Y N 0.715 120.844 120.300 -0.286 0.000 2.133 44 Y HA -0.167 4.384 4.550 0.000 0.000 0.287 44 Y C 2.188 178.183 175.900 0.159 0.000 1.134 44 Y CA 1.523 59.610 58.100 -0.021 0.000 1.133 44 Y CB -0.583 37.755 38.460 -0.204 0.000 0.987 44 Y HN 0.358 nan 8.280 nan 0.000 0.502 45 D N -0.593 119.945 120.400 0.230 0.000 2.116 45 D HA -0.240 4.400 4.640 0.000 0.000 0.193 45 D C 2.232 178.761 176.300 0.381 0.000 0.998 45 D CA 1.700 55.861 54.000 0.267 0.000 0.836 45 D CB -0.687 40.316 40.800 0.339 0.000 0.951 45 D HN 0.386 nan 8.370 nan 0.000 0.449 46 F N -1.054 118.980 119.950 0.141 0.000 2.407 46 F HA -0.112 4.415 4.527 0.001 0.000 0.299 46 F C 2.194 178.098 175.800 0.174 0.000 1.097 46 F CA 0.110 58.206 58.000 0.160 0.000 1.422 46 F CB -0.114 39.027 39.000 0.236 0.000 1.067 46 F HN 0.039 nan 8.300 nan 0.000 0.539 47 Y N 1.284 121.742 120.300 0.263 0.000 2.114 47 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 47 Y C 2.357 178.281 175.900 0.040 0.000 1.119 47 Y CA 1.364 59.561 58.100 0.161 0.000 1.108 47 Y CB -0.381 38.201 38.460 0.203 0.000 0.995 47 Y HN -0.131 nan 8.280 nan 0.000 0.491 48 N N 0.972 119.594 118.700 -0.130 0.000 2.018 48 N HA -0.211 4.529 4.740 0.000 0.000 0.196 48 N C 1.230 176.646 175.510 -0.156 0.000 1.043 48 N CA 1.875 54.780 53.050 -0.241 0.000 0.856 48 N CB -0.563 37.814 38.487 -0.184 0.000 1.042 48 N HN 0.326 nan 8.380 nan 0.000 0.423 49 K N 0.483 120.842 120.400 -0.069 0.000 2.665 49 K HA 0.059 4.379 4.320 0.000 0.000 0.196 49 K C 1.034 177.585 176.600 -0.082 0.000 1.021 49 K CA 0.423 56.667 56.287 -0.072 0.000 1.066 49 K CB -0.441 32.015 32.500 -0.073 0.000 0.849 49 K HN 0.383 nan 8.250 nan 0.000 0.500 50 G N 1.344 110.088 108.800 -0.094 0.000 2.257 50 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 50 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 50 G C 0.145 175.027 174.900 -0.030 0.000 0.984 50 G CA 0.091 45.143 45.100 -0.080 0.000 0.626 50 G HN 0.405 nan 8.290 nan 0.000 0.540 51 R N 0.770 121.260 120.500 -0.016 0.000 2.612 51 R HA 0.333 4.674 4.340 0.000 0.000 0.273 51 R C 1.431 177.800 176.300 0.115 0.000 1.376 51 R CA -0.631 55.472 56.100 0.005 0.000 1.171 51 R CB 0.069 30.309 30.300 -0.099 0.000 1.151 51 R HN 0.209 nan 8.270 nan 0.000 0.560 52 I N 1.827 122.456 120.570 0.097 0.000 2.110 52 I HA -0.229 3.941 4.170 0.000 0.000 0.236 52 I C 1.818 178.007 176.117 0.120 0.000 1.068 52 I CA 1.562 62.949 61.300 0.145 0.000 1.333 52 I CB -0.598 37.459 38.000 0.096 0.000 1.054 52 I HN 0.522 nan 8.210 nan 0.000 0.402 53 E N 0.527 120.761 120.200 0.057 0.000 2.209 53 E HA -0.243 4.107 4.350 0.000 0.000 0.196 53 E C 1.919 178.528 176.600 0.016 0.000 0.993 53 E CA 1.281 57.691 56.400 0.017 0.000 0.819 53 E CB -0.109 29.590 29.700 -0.003 0.000 0.745 53 E HN 0.595 nan 8.360 nan 0.000 0.477 54 E N 0.454 120.695 120.200 0.069 0.000 2.152 54 E HA -0.076 4.274 4.350 0.000 0.000 0.192 54 E C 1.991 178.626 176.600 0.058 0.000 0.983 54 E CA 0.784 57.230 56.400 0.077 0.000 0.818 54 E CB -0.007 29.851 29.700 0.263 0.000 0.758 54 E HN 0.230 nan 8.360 nan 0.000 0.467 55 A N 1.606 124.564 122.820 0.230 0.000 2.016 55 A HA -0.163 4.157 4.320 0.000 0.000 0.217 55 A C 2.044 179.740 177.584 0.187 0.000 1.162 55 A CA 0.998 53.190 52.037 0.259 0.000 0.662 55 A CB -0.311 18.949 19.000 0.433 0.000 0.812 55 A HN 0.256 nan 8.150 nan 0.000 0.450 56 E N 0.236 120.508 120.200 0.119 0.000 2.265 56 E HA -0.124 4.227 4.350 0.000 0.000 0.196 56 E C 1.498 178.113 176.600 0.026 0.000 0.996 56 E CA 1.383 57.815 56.400 0.054 0.000 0.832 56 E CB -0.096 29.558 29.700 -0.077 0.000 0.756 56 E HN 0.360 nan 8.360 nan 0.000 0.491 57 V N 0.348 120.215 119.914 -0.079 0.000 2.273 57 V HA -0.186 3.934 4.120 0.000 0.000 0.242 57 V C 1.978 178.027 176.094 -0.076 0.000 1.035 57 V CA 1.531 63.746 62.300 -0.140 0.000 1.013 57 V CB -0.773 30.855 31.823 -0.325 0.000 0.652 57 V HN 0.244 nan 8.190 nan 0.000 0.452 58 F N 0.025 119.897 119.950 -0.129 0.000 2.147 58 F HA -0.203 4.325 4.527 0.000 0.000 0.301 58 F C 2.149 177.872 175.800 -0.128 0.000 1.084 58 F CA 1.584 59.451 58.000 -0.223 0.000 1.268 58 F CB -1.118 37.616 39.000 -0.444 0.000 1.009 58 F HN 0.075 nan 8.300 nan 0.000 0.486 59 F N -0.609 119.453 119.950 0.186 0.000 2.098 59 F HA -0.089 4.438 4.527 0.000 0.000 0.294 59 F C 2.637 178.494 175.800 0.095 0.000 1.107 59 F CA 1.081 59.149 58.000 0.114 0.000 1.234 59 F CB -0.541 38.492 39.000 0.056 0.000 1.002 59 F HN -0.280 nan 8.300 nan 0.000 0.472 60 R N -0.150 120.506 120.500 0.261 0.000 2.170 60 R HA -0.233 4.107 4.340 0.000 0.000 0.242 60 R C 2.144 178.538 176.300 0.156 0.000 1.145 60 R CA 1.413 57.622 56.100 0.181 0.000 0.984 60 R CB -0.521 29.855 30.300 0.127 0.000 0.869 60 R HN 0.333 nan 8.270 nan 0.000 0.455 61 F N 0.726 120.693 119.950 0.028 0.000 2.098 61 F HA -0.095 4.432 4.527 0.000 0.000 0.294 61 F C 1.858 177.661 175.800 0.006 0.000 1.107 61 F CA 1.248 59.245 58.000 -0.006 0.000 1.234 61 F CB -0.308 38.711 39.000 0.031 0.000 1.002 61 F HN -0.081 nan 8.300 nan 0.000 0.472 62 L N -0.459 120.840 121.223 0.127 0.000 2.081 62 L HA -0.326 4.014 4.340 0.000 0.000 0.212 62 L C 2.548 179.363 176.870 -0.090 0.000 1.080 62 L CA 1.402 56.149 54.840 -0.155 0.000 0.754 62 L CB -0.955 40.780 42.059 -0.539 0.000 0.893 62 L HN 0.329 nan 8.230 nan 0.000 0.433 63 C N -0.554 118.772 119.300 0.042 0.000 2.457 63 C HA -0.071 4.389 4.460 0.000 0.000 0.278 63 C C 2.698 177.765 174.990 0.127 0.000 1.309 63 C CA 0.062 59.163 59.018 0.138 0.000 1.735 63 C CB -0.567 27.280 27.740 0.180 0.000 1.992 63 C HN 0.430 nan 8.230 nan 0.000 0.493 64 I N -0.376 120.169 120.570 -0.042 0.000 2.208 64 I HA -0.242 3.928 4.170 0.000 0.000 0.245 64 I C 2.367 178.346 176.117 -0.231 0.000 1.097 64 I CA 1.876 63.060 61.300 -0.193 0.000 1.363 64 I CB -0.413 37.367 38.000 -0.366 0.000 1.051 64 I HN 0.316 nan 8.210 nan 0.000 0.413 65 Y N 0.521 120.699 120.300 -0.203 0.000 2.144 65 Y HA -0.133 4.417 4.550 -0.000 0.000 0.272 65 Y C 1.431 177.327 175.900 -0.007 0.000 1.092 65 Y CA 0.983 58.994 58.100 -0.149 0.000 1.080 65 Y CB -0.453 37.874 38.460 -0.222 0.000 1.003 65 Y HN 0.017 nan 8.280 nan 0.000 0.477 66 D N -0.230 120.326 120.400 0.261 0.000 2.518 66 D HA 0.028 4.668 4.640 0.000 0.000 0.230 66 D C 0.393 176.836 176.300 0.239 0.000 1.138 66 D CA -0.242 53.916 54.000 0.263 0.000 0.964 66 D CB -0.532 40.462 40.800 0.324 0.000 1.011 66 D HN 0.133 nan 8.370 nan 0.000 0.517 67 F N 2.093 121.996 119.950 -0.079 0.000 2.502 67 F HA 0.015 4.543 4.527 0.001 0.000 0.298 67 F C 0.410 176.010 175.800 -0.332 0.000 1.111 67 F CA 0.724 58.573 58.000 -0.251 0.000 1.445 67 F CB 0.082 38.799 39.000 -0.471 0.000 1.081 67 F HN 0.307 nan 8.300 nan 0.000 0.558 68 Y N -0.203 120.175 120.300 0.129 0.000 2.718 68 Y HA 0.176 4.726 4.550 0.000 0.000 0.322 68 Y C 0.363 176.215 175.900 -0.080 0.000 1.122 68 Y CA -0.656 57.455 58.100 0.020 0.000 1.348 68 Y CB -0.625 37.881 38.460 0.077 0.000 1.174 68 Y HN -0.102 nan 8.280 nan 0.000 0.523 69 N N 0.650 119.311 118.700 -0.065 0.000 2.457 69 N HA 0.099 4.839 4.740 0.000 0.000 0.250 69 N C 0.905 176.273 175.510 -0.238 0.000 0.982 69 N CA 0.091 53.006 53.050 -0.224 0.000 0.941 69 N CB 1.506 39.674 38.487 -0.531 0.000 1.120 69 N HN 0.085 nan 8.380 nan 0.000 0.505 70 V N 2.965 122.771 119.914 -0.181 0.000 2.324 70 V HA -0.245 3.876 4.120 0.000 0.000 0.250 70 V C 1.647 177.665 176.094 -0.127 0.000 1.060 70 V CA 1.644 63.871 62.300 -0.121 0.000 1.042 70 V CB -0.294 31.489 31.823 -0.068 0.000 0.650 70 V HN 0.619 nan 8.190 nan 0.000 0.450 71 D N -0.999 119.264 120.400 -0.229 0.000 2.144 71 D HA -0.167 4.473 4.640 0.000 0.000 0.199 71 D C 2.120 178.426 176.300 0.010 0.000 0.984 71 D CA 1.663 55.553 54.000 -0.183 0.000 0.834 71 D CB -0.199 40.345 40.800 -0.426 0.000 0.955 71 D HN 0.636 nan 8.370 nan 0.000 0.465 72 Y N 0.505 120.773 120.300 -0.053 0.000 2.220 72 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 72 Y C 2.609 178.476 175.900 -0.055 0.000 1.129 72 Y CA -0.172 57.969 58.100 0.068 0.000 1.161 72 Y CB 0.055 38.545 38.460 0.050 0.000 0.997 72 Y HN -0.092 nan 8.280 nan 0.000 0.522 73 I N -0.202 120.352 120.570 -0.026 0.000 2.226 73 I HA -0.308 3.863 4.170 0.000 0.000 0.245 73 I C 2.235 178.256 176.117 -0.161 0.000 1.100 73 I CA 1.465 62.665 61.300 -0.166 0.000 1.374 73 I CB -0.796 37.050 38.000 -0.256 0.000 1.057 73 I HN 0.378 nan 8.210 nan 0.000 0.413 74 M N 0.650 120.198 119.600 -0.086 0.000 2.117 74 M HA -0.121 4.359 4.480 0.000 0.000 0.262 74 M C 2.428 178.603 176.300 -0.209 0.000 1.065 74 M CA 1.791 57.066 55.300 -0.042 0.000 1.114 74 M CB -1.797 30.852 32.600 0.082 0.000 1.361 74 M HN 0.289 nan 8.290 nan 0.000 0.408 75 G N 0.578 109.174 108.800 -0.340 0.000 2.480 75 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 75 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 75 G C 1.501 175.736 174.900 -1.108 0.000 1.200 75 G CA 0.824 45.316 45.100 -1.013 0.000 0.782 75 G HN 0.358 nan 8.290 nan 0.000 0.554 76 L N 1.627 122.418 121.223 -0.721 0.000 2.013 76 L HA -0.003 4.337 4.340 0.000 0.000 0.212 76 L C 3.153 179.884 176.870 -0.231 0.000 1.073 76 L CA 2.311 56.950 54.840 -0.335 0.000 0.753 76 L CB -1.115 40.930 42.059 -0.022 0.000 0.890 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 A N -0.756 121.898 122.820 -0.276 0.000 1.902 77 A HA -0.133 4.187 4.320 0.000 0.000 0.217 77 A C 2.428 179.819 177.584 -0.322 0.000 1.181 77 A CA 1.930 53.730 52.037 -0.395 0.000 0.623 77 A CB -1.151 17.249 19.000 -1.000 0.000 0.818 77 A HN 0.570 nan 8.150 nan 0.000 0.443 78 A N -0.421 122.227 122.820 -0.286 0.000 2.024 78 A HA -0.074 4.246 4.320 0.000 0.000 0.220 78 A C 2.079 179.604 177.584 -0.098 0.000 1.164 78 A CA 1.530 53.490 52.037 -0.129 0.000 0.643 78 A CB -0.516 18.363 19.000 -0.200 0.000 0.806 78 A HN 0.536 nan 8.150 nan 0.000 0.451 79 I N -2.508 117.933 120.570 -0.215 0.000 2.339 79 I HA -0.177 3.993 4.170 0.000 0.000 0.245 79 I C 2.150 178.174 176.117 -0.155 0.000 1.096 79 I CA 1.037 62.242 61.300 -0.158 0.000 1.408 79 I CB -0.388 37.470 38.000 -0.236 0.000 1.092 79 I HN 0.388 nan 8.210 nan 0.000 0.423 80 Y N 0.837 121.074 120.300 -0.106 0.000 2.384 80 Y HA -0.277 4.273 4.550 0.000 0.000 0.289 80 Y C 2.733 178.540 175.900 -0.155 0.000 1.152 80 Y CA 1.243 59.271 58.100 -0.120 0.000 1.258 80 Y CB -0.179 38.205 38.460 -0.128 0.000 0.979 80 Y HN 0.270 nan 8.280 nan 0.000 0.549 81 Q N 0.264 120.094 119.800 0.050 0.000 2.137 81 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 81 Q C 2.036 178.053 176.000 0.028 0.000 0.960 81 Q CA 1.139 56.989 55.803 0.079 0.000 0.847 81 Q CB -0.020 28.867 28.738 0.249 0.000 0.915 81 Q HN 0.541 nan 8.270 nan 0.000 0.448 82 I N 0.538 121.141 120.570 0.056 0.000 2.315 82 I HA -0.227 3.943 4.170 0.000 0.000 0.248 82 I C 1.805 177.911 176.117 -0.018 0.000 1.117 82 I CA 1.057 62.397 61.300 0.066 0.000 1.404 82 I CB -0.224 37.846 38.000 0.116 0.000 1.071 82 I HN 0.049 nan 8.210 nan 0.000 0.419 83 K N 1.108 121.468 120.400 -0.065 0.000 2.574 83 K HA -0.062 4.259 4.320 0.000 0.000 0.193 83 K C 0.057 176.549 176.600 -0.179 0.000 1.035 83 K CA 0.384 56.619 56.287 -0.086 0.000 0.982 83 K CB -0.053 32.403 32.500 -0.074 0.000 0.795 83 K HN 0.284 nan 8.250 nan 0.000 0.491 84 E N -0.110 119.860 120.200 -0.383 0.000 3.070 84 E HA -0.247 4.104 4.350 0.000 0.000 0.285 84 E C -0.787 175.290 176.600 -0.872 0.000 0.972 84 E CA 0.516 56.403 56.400 -0.855 0.000 0.915 84 E CB -1.350 28.178 29.700 -0.287 0.000 1.466 84 E HN 0.474 nan 8.360 nan 0.000 0.432 85 Q N -0.279 119.204 119.800 -0.528 0.000 3.091 85 Q HA 0.232 4.572 4.340 0.000 0.000 0.301 85 Q C 0.601 176.484 176.000 -0.195 0.000 1.337 85 Q CA -0.320 55.340 55.803 -0.239 0.000 1.083 85 Q CB -0.070 28.663 28.738 -0.008 0.000 1.477 85 Q HN 0.258 nan 8.270 nan 0.000 0.537 86 F N 0.213 120.202 119.950 0.064 0.000 2.171 86 F HA -0.253 4.274 4.527 0.000 0.000 0.300 86 F C 2.479 178.299 175.800 0.032 0.000 1.090 86 F CA 0.857 58.894 58.000 0.063 0.000 1.293 86 F CB 0.113 39.150 39.000 0.062 0.000 1.013 86 F HN 0.382 nan 8.300 nan 0.000 0.486 87 Q N 1.000 120.900 119.800 0.166 0.000 2.061 87 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 87 Q C 2.037 178.040 176.000 0.004 0.000 0.984 87 Q CA 1.938 57.788 55.803 0.080 0.000 0.846 87 Q CB -0.490 28.275 28.738 0.045 0.000 0.902 87 Q HN 0.480 nan 8.270 nan 0.000 0.421 88 Q N -0.738 119.012 119.800 -0.085 0.000 2.084 88 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 88 Q C 2.063 177.933 176.000 -0.218 0.000 0.978 88 Q CA 1.316 56.977 55.803 -0.238 0.000 0.844 88 Q CB -0.303 28.123 28.738 -0.521 0.000 0.898 88 Q HN 0.495 nan 8.270 nan 0.000 0.426 89 A N 1.349 124.108 122.820 -0.102 0.000 1.933 89 A HA -0.111 4.209 4.320 0.000 0.000 0.218 89 A C 2.323 179.879 177.584 -0.046 0.000 1.175 89 A CA 1.608 53.600 52.037 -0.075 0.000 0.628 89 A CB -0.665 18.383 19.000 0.080 0.000 0.814 89 A HN 0.393 nan 8.150 nan 0.000 0.444 90 A N 0.034 122.925 122.820 0.119 0.000 1.930 90 A HA -0.134 4.186 4.320 0.000 0.000 0.217 90 A C 1.687 179.344 177.584 0.121 0.000 1.175 90 A CA 1.676 53.833 52.037 0.199 0.000 0.627 90 A CB -0.454 18.637 19.000 0.151 0.000 0.815 90 A HN 0.472 nan 8.150 nan 0.000 0.443 91 D N -0.007 120.416 120.400 0.038 0.000 2.178 91 D HA -0.073 4.567 4.640 0.000 0.000 0.202 91 D C 1.895 178.216 176.300 0.035 0.000 0.974 91 D CA 0.720 54.739 54.000 0.032 0.000 0.841 91 D CB -0.217 40.580 40.800 -0.005 0.000 0.953 91 D HN 0.441 nan 8.370 nan 0.000 0.478 92 L N -0.254 120.949 121.223 -0.034 0.000 2.044 92 L HA -0.168 4.172 4.340 0.000 0.000 0.205 92 L C 2.360 179.216 176.870 -0.023 0.000 1.075 92 L CA 0.809 55.606 54.840 -0.072 0.000 0.747 92 L CB -0.315 41.631 42.059 -0.188 0.000 0.903 92 L HN -0.006 nan 8.230 nan 0.000 0.435 93 Y N 0.021 120.347 120.300 0.043 0.000 2.207 93 Y HA -0.274 4.276 4.550 0.001 0.000 0.287 93 Y C 2.600 178.556 175.900 0.093 0.000 1.156 93 Y CA 0.844 58.982 58.100 0.063 0.000 1.182 93 Y CB -1.035 37.465 38.460 0.066 0.000 0.979 93 Y HN 0.170 nan 8.280 nan 0.000 0.521 94 A N -0.441 122.524 122.820 0.242 0.000 1.892 94 A HA -0.199 4.121 4.320 0.000 0.000 0.218 94 A C 2.472 180.164 177.584 0.180 0.000 1.188 94 A CA 2.355 54.513 52.037 0.201 0.000 0.631 94 A CB -1.212 17.870 19.000 0.136 0.000 0.822 94 A HN 0.253 nan 8.150 nan 0.000 0.447 95 V N -0.490 119.504 119.914 0.133 0.000 2.453 95 V HA -0.144 3.977 4.120 0.000 0.000 0.247 95 V C 2.997 179.135 176.094 0.073 0.000 1.048 95 V CA 1.633 63.992 62.300 0.100 0.000 1.049 95 V CB -1.122 30.762 31.823 0.103 0.000 0.672 95 V HN 0.617 nan 8.190 nan 0.000 0.457 96 A N -0.763 122.114 122.820 0.095 0.000 2.024 96 A HA -0.231 4.089 4.320 0.000 0.000 0.220 96 A C 2.118 179.789 177.584 0.145 0.000 1.164 96 A CA 2.007 54.101 52.037 0.095 0.000 0.643 96 A CB -0.613 18.483 19.000 0.159 0.000 0.806 96 A HN 0.613 nan 8.150 nan 0.000 0.451 97 F N -0.053 119.902 119.950 0.007 0.000 2.317 97 F HA 0.224 4.751 4.527 0.000 0.000 0.293 97 F C 2.410 178.164 175.800 -0.077 0.000 1.085 97 F CA 0.836 58.799 58.000 -0.062 0.000 1.390 97 F CB -0.022 38.927 39.000 -0.086 0.000 1.077 97 F HN 0.239 nan 8.300 nan 0.000 0.517 98 A N 1.049 123.717 122.820 -0.254 0.000 1.940 98 A HA -0.147 4.174 4.320 0.000 0.000 0.219 98 A C 2.016 179.465 177.584 -0.224 0.000 1.176 98 A CA 1.714 53.567 52.037 -0.307 0.000 0.631 98 A CB -1.170 17.763 19.000 -0.112 0.000 0.814 98 A HN 0.517 nan 8.150 nan 0.000 0.446 99 L N -0.399 120.756 121.223 -0.113 0.000 2.478 99 L HA 0.084 4.424 4.340 0.000 0.000 0.223 99 L C 1.516 178.322 176.870 -0.108 0.000 1.140 99 L CA 0.046 54.839 54.840 -0.078 0.000 0.842 99 L CB -0.467 41.583 42.059 -0.016 0.000 0.953 99 L HN 0.398 nan 8.230 nan 0.000 0.452 100 G N 1.783 110.488 108.800 -0.158 0.000 2.396 100 G HA2 0.112 4.072 3.960 0.000 0.000 0.292 100 G HA3 0.112 4.072 3.960 0.000 0.000 0.292 100 G C 0.418 175.210 174.900 -0.180 0.000 1.106 100 G CA -0.503 44.529 45.100 -0.114 0.000 1.055 100 G HN 0.349 nan 8.290 nan 0.000 0.424 101 K N 2.654 122.999 120.400 -0.091 0.000 2.307 101 K HA -0.006 4.314 4.320 0.000 0.000 0.219 101 K C -0.040 176.549 176.600 -0.019 0.000 1.220 101 K CA -0.450 55.796 56.287 -0.069 0.000 1.208 101 K CB -0.364 32.115 32.500 -0.036 0.000 1.270 101 K HN 0.338 nan 8.250 nan 0.000 0.225 102 N N 1.476 120.148 118.700 -0.046 0.000 2.740 102 N HA -0.160 4.580 4.740 0.000 0.000 0.248 102 N C -1.305 174.299 175.510 0.156 0.000 1.062 102 N CA 1.281 54.383 53.050 0.086 0.000 0.704 102 N CB -0.920 37.671 38.487 0.174 0.000 0.968 102 N HN 0.751 nan 8.380 nan 0.000 0.547 103 D N -0.420 120.041 120.400 0.101 0.000 2.329 103 D HA 0.241 4.881 4.640 0.000 0.000 0.232 103 D C 0.259 176.596 176.300 0.062 0.000 1.088 103 D CA -0.303 53.777 54.000 0.133 0.000 0.835 103 D CB 0.268 41.133 40.800 0.108 0.000 1.078 103 D HN 0.211 nan 8.370 nan 0.000 0.495 104 Y N 1.879 122.218 120.300 0.065 0.000 2.457 104 Y HA 0.053 4.603 4.550 0.001 0.000 0.263 104 Y C 2.246 178.072 175.900 -0.124 0.000 1.164 104 Y CA -0.002 58.034 58.100 -0.106 0.000 1.274 104 Y CB 0.634 39.039 38.460 -0.091 0.000 1.097 104 Y HN 0.356 nan 8.280 nan 0.000 0.523 105 T N 1.161 115.746 114.554 0.052 0.000 2.635 105 T HA -0.167 4.183 4.350 0.000 0.000 0.267 105 T C -0.488 174.190 174.700 -0.038 0.000 1.040 105 T CA 1.723 63.831 62.100 0.012 0.000 1.156 105 T CB -1.176 67.748 68.868 0.094 0.000 0.863 105 T HN 0.183 nan 8.240 nan 0.000 0.430 106 P HA -0.053 nan 4.420 nan 0.000 0.217 106 P C 1.578 178.719 177.300 -0.264 0.000 1.151 106 P CA 0.687 63.748 63.100 -0.064 0.000 0.849 106 P CB -0.215 31.569 31.700 0.139 0.000 0.787 107 V N -1.376 118.338 119.914 -0.333 0.000 2.453 107 V HA -0.201 3.919 4.120 0.000 0.000 0.247 107 V C 2.123 178.043 176.094 -0.290 0.000 1.048 107 V CA 1.371 63.454 62.300 -0.363 0.000 1.049 107 V CB -1.236 30.324 31.823 -0.438 0.000 0.672 107 V HN 0.037 nan 8.190 nan 0.000 0.457 108 F N 0.772 120.504 119.950 -0.364 0.000 2.069 108 F HA -0.273 4.254 4.527 0.000 0.000 0.298 108 F C 2.651 178.173 175.800 -0.464 0.000 1.113 108 F CA 2.225 59.997 58.000 -0.380 0.000 1.214 108 F CB -0.328 38.440 39.000 -0.386 0.000 0.978 108 F HN 0.259 nan 8.300 nan 0.000 0.474 109 H N -0.528 118.231 119.070 -0.519 0.000 2.389 109 H HA -0.089 4.467 4.556 0.000 0.000 0.299 109 H C 2.192 177.185 175.328 -0.559 0.000 1.081 109 H CA 1.798 57.441 56.048 -0.677 0.000 1.345 109 H CB -1.127 28.104 29.762 -0.884 0.000 1.393 109 H HN 0.289 nan 8.280 nan 0.000 0.520 110 T N 0.039 114.353 114.554 -0.399 0.000 2.897 110 T HA -0.108 4.243 4.350 0.000 0.000 0.271 110 T C 2.253 176.762 174.700 -0.320 0.000 1.084 110 T CA 0.966 62.947 62.100 -0.198 0.000 1.123 110 T CB -0.445 68.346 68.868 -0.128 0.000 0.865 110 T HN 0.540 nan 8.240 nan 0.000 0.496 111 G N 0.882 109.328 108.800 -0.591 0.000 2.394 111 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 111 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 111 G C 1.468 176.048 174.900 -0.533 0.000 1.176 111 G CA 0.333 44.876 45.100 -0.929 0.000 0.786 111 G HN 0.430 nan 8.290 nan 0.000 0.533 112 Q N -0.569 118.963 119.800 -0.446 0.000 2.112 112 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 112 Q C 2.776 178.696 176.000 -0.134 0.000 0.987 112 Q CA 1.660 57.348 55.803 -0.191 0.000 0.858 112 Q CB -0.341 28.279 28.738 -0.197 0.000 0.905 112 Q HN 0.529 nan 8.270 nan 0.000 0.420 113 C N 0.407 119.647 119.300 -0.099 0.000 2.442 113 C HA -0.122 4.338 4.460 0.000 0.000 0.279 113 C C 2.492 177.406 174.990 -0.127 0.000 1.237 113 C CA 0.463 59.451 59.018 -0.049 0.000 1.722 113 C CB -0.816 27.017 27.740 0.155 0.000 2.056 113 C HN 0.537 nan 8.230 nan 0.000 0.469 114 Q N 0.169 119.907 119.800 -0.102 0.000 2.376 114 Q HA -0.140 4.200 4.340 0.000 0.000 0.211 114 Q C 2.015 177.962 176.000 -0.087 0.000 0.986 114 Q CA 1.079 56.829 55.803 -0.089 0.000 0.886 114 Q CB -0.473 28.198 28.738 -0.111 0.000 0.927 114 Q HN 0.557 nan 8.270 nan 0.000 0.457 115 L N 0.480 121.646 121.223 -0.096 0.000 2.068 115 L HA -0.087 4.253 4.340 0.000 0.000 0.204 115 L C 2.202 179.001 176.870 -0.119 0.000 1.076 115 L CA 1.644 56.459 54.840 -0.042 0.000 0.753 115 L CB -0.354 41.745 42.059 0.065 0.000 0.910 115 L HN 0.082 nan 8.230 nan 0.000 0.439 116 R N -0.807 119.523 120.500 -0.283 0.000 2.189 116 R HA 0.001 4.341 4.340 0.000 0.000 0.218 116 R C 1.647 177.784 176.300 -0.272 0.000 1.074 116 R CA 0.584 56.427 56.100 -0.428 0.000 0.991 116 R CB -0.306 29.335 30.300 -1.099 0.000 0.883 116 R HN 0.323 nan 8.270 nan 0.000 0.457 117 L N 1.602 122.719 121.223 -0.176 0.000 2.645 117 L HA 0.061 4.401 4.340 0.000 0.000 0.235 117 L C 0.039 176.896 176.870 -0.022 0.000 1.150 117 L CA 0.152 54.970 54.840 -0.035 0.000 0.911 117 L CB -0.294 41.768 42.059 0.006 0.000 1.077 117 L HN 0.105 nan 8.230 nan 0.000 0.438 118 K N 0.277 120.653 120.400 -0.040 0.000 3.177 118 K HA -0.217 4.103 4.320 0.000 0.000 0.266 118 K C 0.280 176.877 176.600 -0.006 0.000 0.937 118 K CA 0.688 56.965 56.287 -0.017 0.000 0.702 118 K CB -1.549 30.948 32.500 -0.004 0.000 1.365 118 K HN 0.399 nan 8.250 nan 0.000 0.466 119 A N 0.571 123.385 122.820 -0.011 0.000 3.258 119 A HA 0.342 4.662 4.320 0.000 0.000 0.318 119 A C -1.322 176.259 177.584 -0.004 0.000 0.990 119 A CA -0.920 51.114 52.037 -0.005 0.000 0.885 119 A CB 0.523 19.519 19.000 -0.007 0.000 1.090 119 A HN 0.021 nan 8.150 nan 0.000 0.479 120 P HA -0.110 nan 4.420 nan 0.000 0.230 120 P C 1.234 178.553 177.300 0.031 0.000 1.158 120 P CA 0.421 63.540 63.100 0.031 0.000 0.769 120 P CB 0.301 32.024 31.700 0.040 0.000 0.807 121 L N 0.282 121.515 121.223 0.016 0.000 2.095 121 L HA -0.025 4.315 4.340 0.000 0.000 0.204 121 L C 2.282 179.152 176.870 -0.001 0.000 1.080 121 L CA 1.801 56.650 54.840 0.015 0.000 0.759 121 L CB -1.138 40.928 42.059 0.012 0.000 0.914 121 L HN 0.033 nan 8.230 nan 0.000 0.439 122 K N -0.415 119.974 120.400 -0.018 0.000 2.148 122 K HA -0.080 4.240 4.320 0.000 0.000 0.204 122 K C 2.105 178.646 176.600 -0.099 0.000 1.050 122 K CA 1.205 57.465 56.287 -0.046 0.000 0.942 122 K CB -0.062 32.412 32.500 -0.043 0.000 0.724 122 K HN 0.236 nan 8.250 nan 0.000 0.446 123 A N 2.001 124.765 122.820 -0.093 0.000 1.873 123 A HA -0.191 4.129 4.320 0.000 0.000 0.215 123 A C 2.083 179.575 177.584 -0.153 0.000 1.186 123 A CA 1.498 53.424 52.037 -0.184 0.000 0.616 123 A CB -0.350 18.639 19.000 -0.020 0.000 0.823 123 A HN 0.181 nan 8.150 nan 0.000 0.442 124 K N -0.372 120.062 120.400 0.058 0.000 2.063 124 K HA -0.193 4.127 4.320 0.000 0.000 0.208 124 K C 1.999 178.647 176.600 0.081 0.000 1.048 124 K CA 1.725 58.111 56.287 0.164 0.000 0.928 124 K CB -0.171 32.399 32.500 0.117 0.000 0.713 124 K HN 0.615 nan 8.250 nan 0.000 0.442 125 E N -0.211 119.989 120.200 -0.000 0.000 2.110 125 E HA -0.195 4.155 4.350 0.000 0.000 0.193 125 E C 2.087 178.652 176.600 -0.058 0.000 0.988 125 E CA 1.134 57.528 56.400 -0.010 0.000 0.804 125 E CB -0.005 29.686 29.700 -0.015 0.000 0.745 125 E HN 0.416 nan 8.360 nan 0.000 0.458 126 C N -0.087 119.095 119.300 -0.197 0.000 2.432 126 C HA -0.130 4.330 4.460 0.000 0.000 0.277 126 C C 2.304 177.156 174.990 -0.230 0.000 1.249 126 C CA 0.596 59.435 59.018 -0.297 0.000 1.725 126 C CB -1.080 26.336 27.740 -0.540 0.000 2.028 126 C HN 0.411 nan 8.230 nan 0.000 0.477 127 F N 0.912 120.848 119.950 -0.024 0.000 2.113 127 F HA -0.141 4.386 4.527 0.000 0.000 0.297 127 F C 2.493 178.299 175.800 0.010 0.000 1.103 127 F CA 1.586 59.594 58.000 0.013 0.000 1.248 127 F CB -0.663 38.359 39.000 0.037 0.000 0.999 127 F HN 0.251 nan 8.300 nan 0.000 0.475 128 E N 0.272 120.585 120.200 0.188 0.000 2.130 128 E HA -0.254 4.096 4.350 0.000 0.000 0.196 128 E C 2.033 178.664 176.600 0.051 0.000 0.998 128 E CA 1.129 57.588 56.400 0.098 0.000 0.806 128 E CB -0.271 29.473 29.700 0.074 0.000 0.738 128 E HN 0.239 nan 8.360 nan 0.000 0.459 129 L N -0.011 121.242 121.223 0.050 0.000 2.093 129 L HA -0.128 4.212 4.340 0.000 0.000 0.208 129 L C 2.098 178.945 176.870 -0.037 0.000 1.085 129 L CA 1.129 56.005 54.840 0.060 0.000 0.755 129 L CB -0.093 42.010 42.059 0.073 0.000 0.904 129 L HN -0.025 nan 8.230 nan 0.000 0.435 130 V N -0.419 119.476 119.914 -0.032 0.000 2.343 130 V HA -0.292 3.828 4.120 0.000 0.000 0.247 130 V C 2.416 178.421 176.094 -0.149 0.000 1.051 130 V CA 2.048 64.283 62.300 -0.110 0.000 1.036 130 V CB -0.421 31.437 31.823 0.057 0.000 0.654 130 V HN 0.386 nan 8.190 nan 0.000 0.451 131 I N -0.360 120.174 120.570 -0.060 0.000 2.394 131 I HA -0.264 3.906 4.170 0.000 0.000 0.251 131 I C 2.551 178.591 176.117 -0.130 0.000 1.136 131 I CA 1.592 62.851 61.300 -0.068 0.000 1.425 131 I CB -0.157 37.832 38.000 -0.019 0.000 1.079 131 I HN 0.390 nan 8.210 nan 0.000 0.425 132 Q N -0.306 119.393 119.800 -0.169 0.000 2.302 132 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 132 Q C 1.343 177.046 176.000 -0.495 0.000 0.936 132 Q CA 1.207 56.832 55.803 -0.297 0.000 0.886 132 Q CB 0.274 28.830 28.738 -0.303 0.000 0.986 132 Q HN 0.594 nan 8.270 nan 0.000 0.487 133 H N -1.634 117.233 119.070 -0.339 0.000 3.241 133 H HA 0.279 4.836 4.556 0.000 0.000 0.260 133 H C -0.166 174.905 175.328 -0.429 0.000 1.084 133 H CA 0.014 55.821 56.048 -0.401 0.000 1.203 133 H CB 1.158 30.600 29.762 -0.533 0.000 1.524 133 H HN -0.031 nan 8.280 nan 0.000 0.521 134 S N 0.073 115.565 115.700 -0.346 0.000 2.601 134 S HA 0.121 4.591 4.470 0.000 0.000 0.271 134 S C 0.754 175.329 174.600 -0.042 0.000 1.305 134 S CA -0.428 57.683 58.200 -0.148 0.000 1.022 134 S CB 0.602 63.738 63.200 -0.106 0.000 0.940 134 S HN 0.470 nan 8.310 nan 0.000 0.525 135 N N 1.210 119.927 118.700 0.029 0.000 2.184 135 N HA 0.135 4.875 4.740 0.000 0.000 0.206 135 N C -0.974 174.544 175.510 0.014 0.000 1.151 135 N CA -0.153 52.909 53.050 0.021 0.000 0.878 135 N CB 0.372 38.885 38.487 0.044 0.000 1.014 135 N HN 0.515 nan 8.380 nan 0.000 0.512 136 D N 1.252 121.661 120.400 0.014 0.000 2.383 136 D HA -0.026 4.614 4.640 0.000 0.000 0.245 136 D C 0.924 177.206 176.300 -0.030 0.000 1.263 136 D CA 0.224 54.223 54.000 -0.002 0.000 0.936 136 D CB 0.946 41.743 40.800 -0.004 0.000 1.053 136 D HN 0.086 nan 8.370 nan 0.000 0.507 137 E N 3.738 123.924 120.200 -0.024 0.000 2.110 137 E HA -0.205 4.145 4.350 0.000 0.000 0.193 137 E C 1.719 178.291 176.600 -0.046 0.000 0.988 137 E CA 1.266 57.647 56.400 -0.032 0.000 0.804 137 E CB 0.063 29.750 29.700 -0.021 0.000 0.745 137 E HN 0.487 nan 8.360 nan 0.000 0.458 138 K N -0.124 120.248 120.400 -0.046 0.000 2.097 138 K HA -0.161 4.159 4.320 0.000 0.000 0.206 138 K C 2.129 178.661 176.600 -0.113 0.000 1.049 138 K CA 1.335 57.585 56.287 -0.061 0.000 0.933 138 K CB -0.265 32.209 32.500 -0.042 0.000 0.717 138 K HN 0.247 nan 8.250 nan 0.000 0.442 139 L N 1.773 122.912 121.223 -0.139 0.000 2.093 139 L HA -0.096 4.245 4.340 0.000 0.000 0.208 139 L C 2.029 178.763 176.870 -0.228 0.000 1.085 139 L CA 1.719 56.407 54.840 -0.253 0.000 0.755 139 L CB -0.270 41.660 42.059 -0.216 0.000 0.904 139 L HN 0.071 nan 8.230 nan 0.000 0.435 140 K N -0.478 119.845 120.400 -0.127 0.000 2.147 140 K HA -0.121 4.199 4.320 0.000 0.000 0.205 140 K C 2.068 178.623 176.600 -0.076 0.000 1.049 140 K CA 1.691 57.925 56.287 -0.088 0.000 0.936 140 K CB -0.221 32.239 32.500 -0.067 0.000 0.722 140 K HN 0.402 nan 8.250 nan 0.000 0.446 141 I N 1.053 121.575 120.570 -0.081 0.000 2.252 141 I HA -0.294 3.877 4.170 0.000 0.000 0.245 141 I C 2.126 178.208 176.117 -0.058 0.000 1.102 141 I CA 1.300 62.564 61.300 -0.059 0.000 1.385 141 I CB -0.157 37.812 38.000 -0.051 0.000 1.064 141 I HN 0.121 nan 8.210 nan 0.000 0.414 142 K N 0.959 121.287 120.400 -0.119 0.000 2.032 142 K HA -0.181 4.139 4.320 0.000 0.000 0.209 142 K C 2.277 178.891 176.600 0.024 0.000 1.048 142 K CA 1.685 57.914 56.287 -0.096 0.000 0.927 142 K CB -0.325 31.937 32.500 -0.397 0.000 0.712 142 K HN 0.303 nan 8.250 nan 0.000 0.441 143 A N 1.208 123.999 122.820 -0.048 0.000 1.902 143 A HA -0.254 4.066 4.320 0.000 0.000 0.217 143 A C 2.171 179.773 177.584 0.029 0.000 1.181 143 A CA 1.756 53.875 52.037 0.137 0.000 0.623 143 A CB -0.499 18.617 19.000 0.193 0.000 0.818 143 A HN 0.272 nan 8.150 nan 0.000 0.443 144 Q N 0.151 119.957 119.800 0.009 0.000 2.046 144 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 144 Q C 2.200 178.185 176.000 -0.026 0.000 0.975 144 Q CA 2.228 58.027 55.803 -0.007 0.000 0.836 144 Q CB -0.580 28.150 28.738 -0.013 0.000 0.896 144 Q HN 0.505 nan 8.270 nan 0.000 0.428 145 S N -0.518 115.174 115.700 -0.013 0.000 2.402 145 S HA -0.169 4.302 4.470 0.000 0.000 0.233 145 S C 1.511 176.070 174.600 -0.068 0.000 1.030 145 S CA 1.253 59.437 58.200 -0.027 0.000 1.003 145 S CB -0.464 62.733 63.200 -0.006 0.000 0.813 145 S HN 0.454 nan 8.310 nan 0.000 0.477 146 Y N 1.364 121.512 120.300 -0.253 0.000 2.220 146 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 146 Y C 2.069 177.735 175.900 -0.390 0.000 1.129 146 Y CA 0.810 58.650 58.100 -0.433 0.000 1.161 146 Y CB -0.370 37.503 38.460 -0.978 0.000 0.997 146 Y HN 0.150 nan 8.280 nan 0.000 0.522 147 L N -0.363 120.748 121.223 -0.188 0.000 2.012 147 L HA -0.288 4.052 4.340 0.000 0.000 0.210 147 L C 1.945 178.786 176.870 -0.049 0.000 1.073 147 L CA 1.579 56.379 54.840 -0.066 0.000 0.748 147 L CB -0.508 41.554 42.059 0.004 0.000 0.891 147 L HN 0.186 nan 8.230 nan 0.000 0.431 148 D N -0.104 120.261 120.400 -0.059 0.000 2.178 148 D HA -0.146 4.495 4.640 0.000 0.000 0.201 148 D C 2.085 178.343 176.300 -0.070 0.000 0.980 148 D CA 1.461 55.431 54.000 -0.052 0.000 0.842 148 D CB 0.025 40.795 40.800 -0.049 0.000 0.948 148 D HN 0.350 nan 8.370 nan 0.000 0.472 149 A N 0.016 122.768 122.820 -0.113 0.000 2.123 149 A HA 0.051 4.372 4.320 0.000 0.000 0.214 149 A C 2.220 179.739 177.584 -0.109 0.000 1.152 149 A CA 0.149 52.105 52.037 -0.135 0.000 0.728 149 A CB -0.258 18.605 19.000 -0.230 0.000 0.814 149 A HN 0.144 nan 8.150 nan 0.000 0.464 150 I N 0.049 120.571 120.570 -0.081 0.000 2.235 150 I HA -0.282 3.888 4.170 0.000 0.000 0.241 150 I C 2.771 178.877 176.117 -0.018 0.000 1.085 150 I CA 1.677 62.958 61.300 -0.032 0.000 1.378 150 I CB -0.509 37.504 38.000 0.021 0.000 1.076 150 I HN 0.560 nan 8.210 nan 0.000 0.415 151 Q N 0.288 120.079 119.800 -0.014 0.000 2.224 151 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 151 Q C 0.057 176.046 176.000 -0.018 0.000 0.970 151 Q CA 0.974 56.771 55.803 -0.009 0.000 0.865 151 Q CB -0.449 28.287 28.738 -0.003 0.000 0.922 151 Q HN 0.263 nan 8.270 nan 0.000 0.445 152 D N 1.583 121.965 120.400 -0.031 0.000 2.367 152 D HA 0.168 4.808 4.640 0.000 0.000 0.255 152 D C -0.593 175.687 176.300 -0.033 0.000 1.300 152 D CA 0.002 53.982 54.000 -0.033 0.000 0.959 152 D CB 0.132 40.906 40.800 -0.044 0.000 1.064 152 D HN 0.141 nan 8.370 nan 0.000 0.509 153 I N 1.496 122.052 120.570 -0.024 0.000 7.863 153 I HA -0.334 3.836 4.170 0.000 0.000 0.126 153 I C 0.333 176.439 176.117 -0.018 0.000 1.842 153 I CA 0.211 61.499 61.300 -0.020 0.000 2.048 153 I CB -0.627 37.359 38.000 -0.023 0.000 3.719 153 I HN 0.329 nan 8.210 nan 0.000 0.172 154 K N 0.000 120.394 120.400 -0.011 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 154 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543