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 3gyz_1_B DATA FIRST_RESID 9 DATA SEQUENCE ESISTAVIDA INSGATLKDI NAIPDDMMDD IYSYAYDFYN KGRIEEAEVF DATA SEQUENCE FRFLCIYDFY NVDYIMGLAA IYQIKEQFQQ AADLYAVAFA LGKNDYTPVF DATA SEQUENCE HTGQCQLRLK APLKAKECFE LVIQHSNDEK LKIKAQSYLD AIQ 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.608 176.600 0.013 0.000 1.382 9 E CA 0.000 56.406 56.400 0.011 0.000 0.976 9 E CB 0.000 29.703 29.700 0.006 0.000 0.812 10 S N 1.243 116.949 115.700 0.009 0.000 2.580 10 S HA 0.184 4.656 4.470 0.003 0.000 0.274 10 S C 1.668 176.270 174.600 0.004 0.000 1.329 10 S CA -0.586 57.621 58.200 0.012 0.000 1.036 10 S CB 0.419 63.624 63.200 0.009 0.000 0.919 10 S HN 0.447 nan 8.310 nan 0.000 0.515 11 I N 2.197 122.775 120.570 0.013 0.000 2.423 11 I HA -0.126 4.046 4.170 0.003 0.000 0.254 11 I C 2.336 178.433 176.117 -0.033 0.000 1.151 11 I CA 1.061 62.356 61.300 -0.009 0.000 1.421 11 I CB -2.461 35.561 38.000 0.038 0.000 1.079 11 I HN 0.726 nan 8.210 nan 0.000 0.431 12 S N 0.352 116.045 115.700 -0.012 0.000 2.406 12 S HA -0.091 4.381 4.470 0.003 0.000 0.228 12 S C 2.005 176.596 174.600 -0.014 0.000 1.020 12 S CA 1.379 59.573 58.200 -0.011 0.000 0.965 12 S CB -0.547 62.653 63.200 -0.000 0.000 0.798 12 S HN 0.472 nan 8.310 nan 0.000 0.488 13 T N 2.854 117.399 114.554 -0.015 0.000 2.701 13 T HA 0.031 4.382 4.350 0.003 0.000 0.263 13 T C 2.305 176.989 174.700 -0.026 0.000 1.040 13 T CA 1.240 63.332 62.100 -0.015 0.000 1.147 13 T CB -0.691 68.171 68.868 -0.010 0.000 0.865 13 T HN 0.482 nan 8.240 nan 0.000 0.426 14 A N 0.997 123.791 122.820 -0.043 0.000 1.958 14 A HA -0.123 4.199 4.320 0.003 0.000 0.221 14 A C 2.566 180.098 177.584 -0.086 0.000 1.178 14 A CA 1.685 53.676 52.037 -0.076 0.000 0.642 14 A CB -1.143 17.789 19.000 -0.114 0.000 0.816 14 A HN 0.365 nan 8.150 nan 0.000 0.453 15 V N -0.102 119.768 119.914 -0.074 0.000 2.323 15 V HA -0.228 3.894 4.120 0.003 0.000 0.244 15 V C 2.403 178.515 176.094 0.031 0.000 1.041 15 V CA 1.875 64.157 62.300 -0.031 0.000 1.025 15 V CB -0.614 31.196 31.823 -0.022 0.000 0.656 15 V HN 0.586 nan 8.190 nan 0.000 0.451 16 I N 0.094 120.669 120.570 0.008 0.000 2.208 16 I HA -0.262 3.909 4.170 0.003 0.000 0.245 16 I C 2.318 178.443 176.117 0.014 0.000 1.097 16 I CA 1.647 62.952 61.300 0.008 0.000 1.363 16 I CB -0.482 37.517 38.000 -0.001 0.000 1.051 16 I HN 0.353 nan 8.210 nan 0.000 0.413 17 D N 0.986 121.390 120.400 0.006 0.000 2.097 17 D HA -0.149 4.493 4.640 0.003 0.000 0.195 17 D C 2.288 178.607 176.300 0.032 0.000 0.989 17 D CA 1.678 55.684 54.000 0.009 0.000 0.827 17 D CB -0.108 40.688 40.800 -0.006 0.000 0.966 17 D HN 0.355 nan 8.370 nan 0.000 0.456 18 A N 0.930 123.776 122.820 0.043 0.000 1.902 18 A HA -0.155 4.167 4.320 0.003 0.000 0.217 18 A C 2.399 180.123 177.584 0.235 0.000 1.181 18 A CA 0.934 53.040 52.037 0.114 0.000 0.623 18 A CB -0.725 18.294 19.000 0.030 0.000 0.818 18 A HN 0.183 nan 8.150 nan 0.000 0.443 19 I N 0.033 120.703 120.570 0.166 0.000 2.142 19 I HA -0.276 3.896 4.170 0.003 0.000 0.240 19 I C 2.030 178.159 176.117 0.020 0.000 1.078 19 I CA 1.356 62.661 61.300 0.010 0.000 1.343 19 I CB -0.453 37.508 38.000 -0.065 0.000 1.046 19 I HN 0.289 nan 8.210 nan 0.000 0.405 20 N N 0.036 118.751 118.700 0.025 0.000 2.289 20 N HA -0.170 4.572 4.740 0.003 0.000 0.184 20 N C 1.863 177.393 175.510 0.032 0.000 1.016 20 N CA 1.327 54.388 53.050 0.018 0.000 0.872 20 N CB -0.284 38.210 38.487 0.012 0.000 0.973 20 N HN 0.193 nan 8.380 nan 0.000 0.433 21 S N -0.645 115.088 115.700 0.056 0.000 2.528 21 S HA 0.153 4.625 4.470 0.003 0.000 0.219 21 S C 1.135 175.793 174.600 0.097 0.000 0.985 21 S CA 0.623 58.861 58.200 0.064 0.000 0.914 21 S CB -0.373 62.863 63.200 0.061 0.000 0.776 21 S HN 0.496 nan 8.310 nan 0.000 0.526 22 G N 1.025 109.902 108.800 0.129 0.000 2.321 22 G HA2 -0.121 3.841 3.960 0.003 0.000 0.287 22 G HA3 -0.121 3.841 3.960 0.003 0.000 0.287 22 G C 0.049 175.153 174.900 0.340 0.000 1.018 22 G CA 0.464 45.691 45.100 0.212 0.000 0.855 22 G HN 1.074 nan 8.290 nan 0.000 0.507 23 A N -0.823 122.190 122.820 0.322 0.000 2.423 23 A HA 0.977 5.298 4.320 0.003 0.000 0.304 23 A C 0.355 178.038 177.584 0.165 0.000 1.104 23 A CA 0.409 52.609 52.037 0.272 0.000 0.757 23 A CB 1.207 20.282 19.000 0.126 0.000 1.313 23 A HN 1.616 nan 8.150 nan 0.000 0.423 24 T N -0.061 114.474 114.554 -0.031 0.000 2.910 24 T HA 0.443 4.795 4.350 0.003 0.000 0.293 24 T C 1.227 175.692 174.700 -0.391 0.000 1.015 24 T CA -0.555 61.245 62.100 -0.500 0.000 1.094 24 T CB 0.400 69.021 68.868 -0.412 0.000 0.968 24 T HN 0.446 nan 8.240 nan 0.000 0.521 25 L N 1.063 121.933 121.223 -0.589 0.000 2.043 25 L HA -0.150 4.191 4.340 0.003 0.000 0.212 25 L C 3.043 179.787 176.870 -0.209 0.000 1.075 25 L CA 1.643 56.210 54.840 -0.454 0.000 0.752 25 L CB -0.607 40.934 42.059 -0.862 0.000 0.891 25 L HN 0.847 nan 8.230 nan 0.000 0.432 26 K N 0.231 120.551 120.400 -0.133 0.000 2.034 26 K HA -0.260 4.062 4.320 0.003 0.000 0.214 26 K C 1.659 178.259 176.600 0.001 0.000 1.051 26 K CA 2.269 58.568 56.287 0.021 0.000 0.931 26 K CB -0.153 32.361 32.500 0.023 0.000 0.715 26 K HN 0.325 nan 8.250 nan 0.000 0.446 27 D N 0.562 120.942 120.400 -0.032 0.000 2.084 27 D HA -0.113 4.529 4.640 0.003 0.000 0.196 27 D C 2.109 178.404 176.300 -0.008 0.000 0.985 27 D CA 1.084 55.080 54.000 -0.007 0.000 0.826 27 D CB -0.287 40.517 40.800 0.007 0.000 0.978 27 D HN 0.281 nan 8.370 nan 0.000 0.456 28 I N 1.279 121.830 120.570 -0.033 0.000 2.194 28 I HA -0.275 3.896 4.170 0.003 0.000 0.246 28 I C 1.249 177.359 176.117 -0.011 0.000 1.093 28 I CA 1.065 62.348 61.300 -0.027 0.000 1.355 28 I CB -0.207 37.760 38.000 -0.056 0.000 1.046 28 I HN -0.054 nan 8.210 nan 0.000 0.413 29 N N 1.112 119.811 118.700 -0.003 0.000 2.322 29 N HA 0.188 4.930 4.740 0.003 0.000 0.194 29 N C 0.640 176.173 175.510 0.038 0.000 1.126 29 N CA 0.680 53.748 53.050 0.030 0.000 0.845 29 N CB 0.143 38.673 38.487 0.073 0.000 0.976 29 N HN 0.262 nan 8.380 nan 0.000 0.475 30 A N 0.701 123.538 122.820 0.028 0.000 2.364 30 A HA -0.212 4.109 4.320 0.003 0.000 0.288 30 A C 0.192 177.801 177.584 0.041 0.000 1.433 30 A CA 0.278 52.333 52.037 0.030 0.000 0.757 30 A CB -1.967 17.046 19.000 0.023 0.000 1.098 30 A HN 0.174 nan 8.150 nan 0.000 0.380 31 I N 1.016 121.621 120.570 0.058 0.000 2.618 31 I HA 0.159 4.331 4.170 0.003 0.000 0.284 31 I C -1.561 174.586 176.117 0.050 0.000 1.146 31 I CA -2.100 59.238 61.300 0.063 0.000 1.425 31 I CB -0.294 37.759 38.000 0.089 0.000 1.383 31 I HN 0.197 nan 8.210 nan 0.000 0.562 32 P HA 0.087 nan 4.420 nan 0.000 0.269 32 P C 0.326 177.653 177.300 0.045 0.000 1.209 32 P CA -0.138 62.983 63.100 0.036 0.000 0.776 32 P CB 0.736 32.453 31.700 0.027 0.000 0.876 33 D N 0.953 121.377 120.400 0.040 0.000 2.149 33 D HA -0.168 4.474 4.640 0.003 0.000 0.198 33 D C 1.196 177.528 176.300 0.053 0.000 0.990 33 D CA 1.385 55.413 54.000 0.047 0.000 0.839 33 D CB -0.346 40.472 40.800 0.031 0.000 0.948 33 D HN 0.433 nan 8.370 nan 0.000 0.460 34 D N -0.183 120.241 120.400 0.041 0.000 2.178 34 D HA -0.088 4.554 4.640 0.003 0.000 0.201 34 D C 2.140 178.467 176.300 0.045 0.000 0.980 34 D CA 0.610 54.633 54.000 0.039 0.000 0.842 34 D CB -0.041 40.774 40.800 0.024 0.000 0.948 34 D HN 0.290 nan 8.370 nan 0.000 0.472 35 M N -0.428 119.198 119.600 0.044 0.000 2.123 35 M HA -0.094 4.387 4.480 0.003 0.000 0.263 35 M C 2.176 178.519 176.300 0.071 0.000 1.069 35 M CA 0.839 56.165 55.300 0.042 0.000 1.133 35 M CB -0.068 32.551 32.600 0.032 0.000 1.356 35 M HN -0.039 nan 8.290 nan 0.000 0.415 36 M N 0.476 120.135 119.600 0.098 0.000 2.080 36 M HA -0.217 4.265 4.480 0.003 0.000 0.260 36 M C 1.528 177.936 176.300 0.180 0.000 1.068 36 M CA 1.798 57.187 55.300 0.148 0.000 1.109 36 M CB -1.513 31.195 32.600 0.179 0.000 1.342 36 M HN 0.184 nan 8.290 nan 0.000 0.405 37 D N 0.705 121.201 120.400 0.159 0.000 2.123 37 D HA -0.161 4.481 4.640 0.003 0.000 0.196 37 D C 1.608 178.010 176.300 0.169 0.000 0.992 37 D CA 1.303 55.416 54.000 0.188 0.000 0.833 37 D CB -0.461 40.415 40.800 0.127 0.000 0.954 37 D HN 0.316 nan 8.370 nan 0.000 0.455 38 D N 0.178 120.636 120.400 0.096 0.000 2.123 38 D HA -0.091 4.551 4.640 0.003 0.000 0.196 38 D C 2.244 178.579 176.300 0.059 0.000 0.992 38 D CA 0.461 54.489 54.000 0.048 0.000 0.833 38 D CB -0.278 40.523 40.800 0.002 0.000 0.954 38 D HN 0.285 nan 8.370 nan 0.000 0.455 39 I N -0.271 120.355 120.570 0.093 0.000 2.226 39 I HA -0.273 3.898 4.170 0.003 0.000 0.245 39 I C 2.232 178.401 176.117 0.086 0.000 1.100 39 I CA 0.850 62.224 61.300 0.124 0.000 1.374 39 I CB -0.289 37.791 38.000 0.134 0.000 1.057 39 I HN 0.017 nan 8.210 nan 0.000 0.413 40 Y N 1.246 121.516 120.300 -0.051 0.000 2.200 40 Y HA -0.264 4.288 4.550 0.003 0.000 0.290 40 Y C 2.887 178.776 175.900 -0.018 0.000 1.137 40 Y CA 1.600 59.634 58.100 -0.109 0.000 1.163 40 Y CB -0.483 38.008 38.460 0.052 0.000 0.988 40 Y HN 0.097 nan 8.280 nan 0.000 0.518 41 S N -0.808 114.870 115.700 -0.037 0.000 2.356 41 S HA -0.259 4.213 4.470 0.003 0.000 0.223 41 S C 2.050 176.615 174.600 -0.058 0.000 1.032 41 S CA 1.424 59.566 58.200 -0.096 0.000 1.005 41 S CB -1.025 62.181 63.200 0.010 0.000 0.867 41 S HN 0.614 nan 8.310 nan 0.000 0.449 42 Y N 2.317 122.475 120.300 -0.237 0.000 2.128 42 Y HA -0.075 4.477 4.550 0.003 0.000 0.284 42 Y C 2.620 178.259 175.900 -0.434 0.000 1.154 42 Y CA 0.951 58.820 58.100 -0.386 0.000 1.149 42 Y CB -1.281 36.922 38.460 -0.428 0.000 0.976 42 Y HN 0.348 nan 8.280 nan 0.000 0.505 43 A N -1.048 121.559 122.820 -0.356 0.000 1.877 43 A HA -0.260 4.061 4.320 0.003 0.000 0.216 43 A C 2.169 179.780 177.584 0.045 0.000 1.186 43 A CA 1.750 53.599 52.037 -0.312 0.000 0.620 43 A CB -1.526 17.084 19.000 -0.649 0.000 0.822 43 A HN 0.568 nan 8.150 nan 0.000 0.443 44 Y N 0.474 120.668 120.300 -0.178 0.000 2.224 44 Y HA -0.183 4.369 4.550 0.002 0.000 0.289 44 Y C 2.119 178.052 175.900 0.056 0.000 1.146 44 Y CA 1.693 59.821 58.100 0.047 0.000 1.182 44 Y CB -0.385 37.941 38.460 -0.224 0.000 0.983 44 Y HN 0.507 nan 8.280 nan 0.000 0.524 45 D N -0.876 119.516 120.400 -0.014 0.000 2.149 45 D HA -0.239 4.402 4.640 0.003 0.000 0.198 45 D C 1.927 178.089 176.300 -0.231 0.000 0.990 45 D CA 1.581 55.487 54.000 -0.157 0.000 0.839 45 D CB -0.432 40.203 40.800 -0.275 0.000 0.948 45 D HN 0.358 nan 8.370 nan 0.000 0.460 46 F N -1.041 118.810 119.950 -0.166 0.000 2.163 46 F HA -0.061 4.467 4.527 0.003 0.000 0.297 46 F C 2.101 177.865 175.800 -0.061 0.000 1.094 46 F CA 0.863 58.771 58.000 -0.153 0.000 1.290 46 F CB -0.490 38.394 39.000 -0.195 0.000 1.017 46 F HN 0.008 nan 8.300 nan 0.000 0.483 47 Y N 1.452 121.788 120.300 0.060 0.000 2.097 47 Y HA -0.319 4.232 4.550 0.003 0.000 0.282 47 Y C 2.334 178.134 175.900 -0.166 0.000 1.152 47 Y CA 1.882 59.933 58.100 -0.082 0.000 1.136 47 Y CB -0.563 37.773 38.460 -0.205 0.000 0.975 47 Y HN -0.064 nan 8.280 nan 0.000 0.498 48 N N 0.602 119.154 118.700 -0.246 0.000 2.223 48 N HA -0.159 4.582 4.740 0.003 0.000 0.185 48 N C 1.234 176.628 175.510 -0.194 0.000 1.016 48 N CA 1.520 54.414 53.050 -0.261 0.000 0.863 48 N CB -0.291 38.120 38.487 -0.128 0.000 0.983 48 N HN 0.431 nan 8.380 nan 0.000 0.429 49 K N -0.056 120.263 120.400 -0.135 0.000 2.505 49 K HA 0.114 4.436 4.320 0.003 0.000 0.192 49 K C 0.784 177.329 176.600 -0.091 0.000 1.025 49 K CA 0.228 56.460 56.287 -0.092 0.000 1.086 49 K CB 0.084 32.545 32.500 -0.065 0.000 0.840 49 K HN 0.202 nan 8.250 nan 0.000 0.514 50 G N 1.956 110.656 108.800 -0.166 0.000 2.166 50 G HA2 -0.288 3.673 3.960 0.003 0.000 0.260 50 G HA3 -0.288 3.673 3.960 0.003 0.000 0.260 50 G C -0.111 174.751 174.900 -0.062 0.000 0.986 50 G CA -0.051 44.959 45.100 -0.150 0.000 0.683 50 G HN 0.200 nan 8.290 nan 0.000 0.527 51 R N 0.661 121.170 120.500 0.014 0.000 2.891 51 R HA 0.311 4.653 4.340 0.003 0.000 0.248 51 R C 1.434 177.755 176.300 0.035 0.000 1.439 51 R CA -0.621 55.514 56.100 0.059 0.000 1.288 51 R CB -0.038 30.381 30.300 0.198 0.000 1.212 51 R HN 0.261 nan 8.270 nan 0.000 0.605 52 I N 1.144 121.718 120.570 0.006 0.000 2.439 52 I HA -0.164 4.007 4.170 0.003 0.000 0.251 52 I C 1.446 177.576 176.117 0.022 0.000 1.139 52 I CA 1.091 62.408 61.300 0.028 0.000 1.438 52 I CB -0.366 37.641 38.000 0.011 0.000 1.085 52 I HN 0.258 nan 8.210 nan 0.000 0.427 53 E N 1.225 121.415 120.200 -0.017 0.000 2.077 53 E HA -0.205 4.147 4.350 0.003 0.000 0.193 53 E C 2.103 178.653 176.600 -0.083 0.000 0.989 53 E CA 1.205 57.585 56.400 -0.033 0.000 0.800 53 E CB -0.149 29.524 29.700 -0.044 0.000 0.746 53 E HN 0.463 nan 8.360 nan 0.000 0.452 54 E N 0.406 120.484 120.200 -0.202 0.000 2.046 54 E HA -0.062 4.289 4.350 0.003 0.000 0.190 54 E C 1.971 178.420 176.600 -0.251 0.000 0.982 54 E CA 1.122 57.256 56.400 -0.444 0.000 0.800 54 E CB -0.292 28.720 29.700 -1.147 0.000 0.756 54 E HN 0.277 nan 8.360 nan 0.000 0.449 55 A N 1.103 123.879 122.820 -0.074 0.000 1.940 55 A HA -0.303 4.019 4.320 0.003 0.000 0.219 55 A C 2.146 179.952 177.584 0.370 0.000 1.176 55 A CA 1.861 54.068 52.037 0.283 0.000 0.631 55 A CB -0.536 18.709 19.000 0.408 0.000 0.814 55 A HN 0.308 nan 8.150 nan 0.000 0.446 56 E N 0.081 120.395 120.200 0.191 0.000 2.106 56 E HA -0.143 4.208 4.350 0.003 0.000 0.192 56 E C 1.991 178.683 176.600 0.153 0.000 0.984 56 E CA 1.704 58.204 56.400 0.166 0.000 0.806 56 E CB -0.202 29.557 29.700 0.099 0.000 0.750 56 E HN 0.570 nan 8.360 nan 0.000 0.458 57 V N -1.400 118.557 119.914 0.071 0.000 2.453 57 V HA -0.162 3.959 4.120 0.003 0.000 0.247 57 V C 2.045 178.099 176.094 -0.066 0.000 1.048 57 V CA 1.291 63.569 62.300 -0.036 0.000 1.049 57 V CB -1.032 30.684 31.823 -0.179 0.000 0.672 57 V HN 0.130 nan 8.190 nan 0.000 0.457 58 F N 0.406 120.336 119.950 -0.033 0.000 2.095 58 F HA 0.002 4.531 4.527 0.002 0.000 0.298 58 F C 2.162 177.931 175.800 -0.052 0.000 1.104 58 F CA 2.331 60.288 58.000 -0.071 0.000 1.232 58 F CB -0.766 38.149 39.000 -0.143 0.000 0.987 58 F HN 0.109 nan 8.300 nan 0.000 0.475 59 F N -0.327 119.742 119.950 0.198 0.000 2.259 59 F HA -0.075 4.454 4.527 0.003 0.000 0.298 59 F C 2.538 178.372 175.800 0.057 0.000 1.088 59 F CA 1.082 59.142 58.000 0.101 0.000 1.358 59 F CB -0.486 38.532 39.000 0.030 0.000 1.040 59 F HN -0.212 nan 8.300 nan 0.000 0.505 60 R N -0.154 120.475 120.500 0.216 0.000 2.075 60 R HA -0.207 4.135 4.340 0.003 0.000 0.232 60 R C 2.345 178.733 176.300 0.147 0.000 1.126 60 R CA 1.616 57.806 56.100 0.150 0.000 0.963 60 R CB -0.670 29.710 30.300 0.134 0.000 0.858 60 R HN 0.339 nan 8.270 nan 0.000 0.435 61 F N 1.326 121.270 119.950 -0.010 0.000 2.134 61 F HA -0.172 4.357 4.527 0.003 0.000 0.299 61 F C 1.748 177.555 175.800 0.011 0.000 1.097 61 F CA 1.406 59.398 58.000 -0.014 0.000 1.264 61 F CB -0.223 38.687 39.000 -0.150 0.000 1.001 61 F HN -0.026 nan 8.300 nan 0.000 0.479 62 L N -0.383 120.843 121.223 0.006 0.000 2.012 62 L HA -0.309 4.033 4.340 0.003 0.000 0.210 62 L C 2.642 179.460 176.870 -0.087 0.000 1.073 62 L CA 1.588 56.265 54.840 -0.272 0.000 0.748 62 L CB -1.183 40.452 42.059 -0.707 0.000 0.891 62 L HN 0.289 nan 8.230 nan 0.000 0.431 63 C N -0.413 118.927 119.300 0.067 0.000 2.435 63 C HA -0.109 4.353 4.460 0.003 0.000 0.279 63 C C 2.738 177.755 174.990 0.045 0.000 1.321 63 C CA -0.034 59.075 59.018 0.152 0.000 1.752 63 C CB -0.686 27.151 27.740 0.162 0.000 1.959 63 C HN 0.413 nan 8.230 nan 0.000 0.500 64 I N -0.158 120.388 120.570 -0.040 0.000 2.179 64 I HA -0.164 4.008 4.170 0.003 0.000 0.242 64 I C 2.115 178.009 176.117 -0.372 0.000 1.088 64 I CA 2.043 63.266 61.300 -0.129 0.000 1.357 64 I CB -1.383 36.557 38.000 -0.100 0.000 1.051 64 I HN 0.320 nan 8.210 nan 0.000 0.409 65 Y N 0.002 119.984 120.300 -0.530 0.000 2.519 65 Y HA -0.039 4.513 4.550 0.003 0.000 0.287 65 Y C 0.676 176.315 175.900 -0.435 0.000 1.128 65 Y CA 0.585 58.361 58.100 -0.540 0.000 1.282 65 Y CB 0.183 38.245 38.460 -0.663 0.000 1.027 65 Y HN 0.135 nan 8.280 nan 0.000 0.551 66 D N -0.601 119.693 120.400 -0.175 0.000 2.586 66 D HA 0.054 4.695 4.640 0.003 0.000 0.254 66 D C -0.183 176.069 176.300 -0.080 0.000 1.248 66 D CA -0.420 53.486 54.000 -0.156 0.000 0.843 66 D CB -0.557 40.322 40.800 0.133 0.000 1.332 66 D HN 0.029 nan 8.370 nan 0.000 0.523 67 F N 0.130 119.945 119.950 -0.225 0.000 2.805 67 F HA 0.224 4.753 4.527 0.003 0.000 0.301 67 F C 0.445 176.094 175.800 -0.251 0.000 1.196 67 F CA -0.369 57.485 58.000 -0.244 0.000 1.439 67 F CB -1.369 37.449 39.000 -0.304 0.000 1.117 67 F HN 0.218 nan 8.300 nan 0.000 0.581 68 Y N -0.591 119.874 120.300 0.275 0.000 2.481 68 Y HA 0.204 4.755 4.550 0.003 0.000 0.247 68 Y C 0.908 176.806 175.900 -0.003 0.000 1.151 68 Y CA -0.785 57.392 58.100 0.128 0.000 1.238 68 Y CB 0.146 38.673 38.460 0.112 0.000 1.179 68 Y HN -0.014 nan 8.280 nan 0.000 0.524 69 N N 1.234 119.955 118.700 0.034 0.000 2.406 69 N HA 0.051 4.792 4.740 0.003 0.000 0.251 69 N C 0.838 176.271 175.510 -0.129 0.000 1.069 69 N CA 0.263 53.181 53.050 -0.220 0.000 0.947 69 N CB 1.639 39.679 38.487 -0.745 0.000 1.111 69 N HN 0.016 nan 8.380 nan 0.000 0.497 70 V N 3.160 123.023 119.914 -0.084 0.000 2.490 70 V HA -0.174 3.948 4.120 0.003 0.000 0.250 70 V C 1.453 177.567 176.094 0.034 0.000 1.061 70 V CA 1.443 63.747 62.300 0.007 0.000 1.064 70 V CB -0.246 31.584 31.823 0.012 0.000 0.670 70 V HN 0.613 nan 8.190 nan 0.000 0.461 71 D N -1.041 119.321 120.400 -0.062 0.000 2.183 71 D HA -0.117 4.524 4.640 0.003 0.000 0.203 71 D C 2.089 178.597 176.300 0.346 0.000 0.969 71 D CA 1.291 55.333 54.000 0.070 0.000 0.842 71 D CB -0.159 40.563 40.800 -0.131 0.000 0.957 71 D HN 0.575 nan 8.370 nan 0.000 0.484 72 Y N 0.729 121.107 120.300 0.131 0.000 2.163 72 Y HA -0.062 4.490 4.550 0.003 0.000 0.288 72 Y C 2.593 178.648 175.900 0.259 0.000 1.136 72 Y CA 0.077 58.361 58.100 0.306 0.000 1.147 72 Y CB -0.078 38.479 38.460 0.162 0.000 0.987 72 Y HN -0.121 nan 8.280 nan 0.000 0.509 73 I N -0.397 120.350 120.570 0.295 0.000 2.226 73 I HA -0.326 3.845 4.170 0.003 0.000 0.245 73 I C 2.323 178.459 176.117 0.031 0.000 1.100 73 I CA 0.973 62.357 61.300 0.140 0.000 1.374 73 I CB -0.250 37.821 38.000 0.118 0.000 1.057 73 I HN 0.324 nan 8.210 nan 0.000 0.413 74 M N 0.322 119.976 119.600 0.091 0.000 2.132 74 M HA -0.089 4.392 4.480 0.003 0.000 0.263 74 M C 2.451 178.693 176.300 -0.096 0.000 1.065 74 M CA 1.825 57.170 55.300 0.075 0.000 1.122 74 M CB -1.798 30.915 32.600 0.188 0.000 1.365 74 M HN 0.309 nan 8.290 nan 0.000 0.411 75 G N 0.121 108.849 108.800 -0.119 0.000 2.446 75 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 75 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 75 G C 1.544 175.890 174.900 -0.924 0.000 1.168 75 G CA 0.816 45.475 45.100 -0.735 0.000 0.771 75 G HN 0.398 nan 8.290 nan 0.000 0.551 76 L N 1.154 122.070 121.223 -0.511 0.000 2.109 76 L HA 0.311 4.653 4.340 0.003 0.000 0.207 76 L C 3.051 179.523 176.870 -0.663 0.000 1.086 76 L CA 1.882 56.407 54.840 -0.525 0.000 0.760 76 L CB -0.663 41.209 42.059 -0.312 0.000 0.910 76 L HN 0.224 nan 8.230 nan 0.000 0.437 77 A N -0.300 122.202 122.820 -0.531 0.000 1.908 77 A HA -0.156 4.166 4.320 0.003 0.000 0.218 77 A C 2.456 179.761 177.584 -0.465 0.000 1.181 77 A CA 1.872 53.519 52.037 -0.650 0.000 0.627 77 A CB -1.146 17.147 19.000 -1.177 0.000 0.818 77 A HN 0.562 nan 8.150 nan 0.000 0.445 78 A N -0.157 122.471 122.820 -0.320 0.000 1.902 78 A HA -0.085 4.237 4.320 0.003 0.000 0.217 78 A C 2.114 179.664 177.584 -0.058 0.000 1.181 78 A CA 1.545 53.521 52.037 -0.102 0.000 0.623 78 A CB -0.608 18.298 19.000 -0.156 0.000 0.818 78 A HN 0.487 nan 8.150 nan 0.000 0.443 79 I N -1.681 118.774 120.570 -0.191 0.000 2.163 79 I HA -0.318 3.854 4.170 0.003 0.000 0.243 79 I C 2.426 178.557 176.117 0.023 0.000 1.085 79 I CA 1.593 62.847 61.300 -0.078 0.000 1.347 79 I CB -0.452 37.443 38.000 -0.175 0.000 1.044 79 I HN 0.463 nan 8.210 nan 0.000 0.408 80 Y N 0.229 120.464 120.300 -0.109 0.000 2.165 80 Y HA -0.354 4.197 4.550 0.002 0.000 0.286 80 Y C 2.860 178.658 175.900 -0.171 0.000 1.155 80 Y CA 1.096 59.117 58.100 -0.132 0.000 1.164 80 Y CB -0.246 38.130 38.460 -0.141 0.000 0.978 80 Y HN 0.287 nan 8.280 nan 0.000 0.513 81 Q N 0.867 120.714 119.800 0.080 0.000 2.050 81 Q HA -0.201 4.140 4.340 0.003 0.000 0.202 81 Q C 2.102 178.105 176.000 0.007 0.000 0.980 81 Q CA 1.704 57.558 55.803 0.085 0.000 0.840 81 Q CB -0.223 28.691 28.738 0.294 0.000 0.898 81 Q HN 0.546 nan 8.270 nan 0.000 0.424 82 I N 0.542 121.143 120.570 0.052 0.000 2.361 82 I HA -0.251 3.920 4.170 0.003 0.000 0.251 82 I C 1.718 177.820 176.117 -0.025 0.000 1.133 82 I CA 1.213 62.539 61.300 0.044 0.000 1.413 82 I CB -0.106 37.927 38.000 0.055 0.000 1.073 82 I HN 0.124 nan 8.210 nan 0.000 0.424 83 K N 0.872 121.236 120.400 -0.060 0.000 2.458 83 K HA 0.045 4.366 4.320 0.003 0.000 0.194 83 K C -0.068 176.390 176.600 -0.237 0.000 1.024 83 K CA 0.139 56.373 56.287 -0.089 0.000 1.108 83 K CB 0.137 32.621 32.500 -0.026 0.000 0.846 83 K HN 0.228 nan 8.250 nan 0.000 0.518 84 E N 0.162 120.073 120.200 -0.482 0.000 2.791 84 E HA -0.252 4.099 4.350 0.003 0.000 0.271 84 E C -0.805 175.216 176.600 -0.965 0.000 1.044 84 E CA 0.413 56.147 56.400 -1.110 0.000 0.814 84 E CB -1.510 27.914 29.700 -0.459 0.000 1.400 84 E HN 0.437 nan 8.360 nan 0.000 0.423 85 Q N -0.238 119.191 119.800 -0.619 0.000 3.006 85 Q HA 0.232 4.574 4.340 0.003 0.000 0.260 85 Q C 0.526 176.348 176.000 -0.295 0.000 1.356 85 Q CA -0.303 55.264 55.803 -0.394 0.000 1.070 85 Q CB -0.047 28.467 28.738 -0.374 0.000 1.507 85 Q HN 0.289 nan 8.270 nan 0.000 0.568 86 F N 0.263 120.221 119.950 0.014 0.000 2.171 86 F HA -0.272 4.257 4.527 0.003 0.000 0.300 86 F C 2.454 178.276 175.800 0.038 0.000 1.090 86 F CA 0.952 58.979 58.000 0.046 0.000 1.293 86 F CB 0.191 39.218 39.000 0.043 0.000 1.013 86 F HN 0.401 nan 8.300 nan 0.000 0.486 87 Q N 0.651 120.540 119.800 0.147 0.000 2.083 87 Q HA -0.169 4.172 4.340 0.003 0.000 0.198 87 Q C 2.039 178.063 176.000 0.041 0.000 0.969 87 Q CA 1.603 57.458 55.803 0.086 0.000 0.838 87 Q CB -0.348 28.415 28.738 0.040 0.000 0.900 87 Q HN 0.434 nan 8.270 nan 0.000 0.436 88 Q N -0.697 119.077 119.800 -0.042 0.000 2.084 88 Q HA -0.108 4.233 4.340 0.003 0.000 0.202 88 Q C 2.011 178.065 176.000 0.091 0.000 0.978 88 Q CA 1.332 57.095 55.803 -0.067 0.000 0.844 88 Q CB -0.260 28.234 28.738 -0.407 0.000 0.898 88 Q HN 0.491 nan 8.270 nan 0.000 0.426 89 A N 1.238 124.127 122.820 0.114 0.000 1.865 89 A HA -0.198 4.124 4.320 0.003 0.000 0.217 89 A C 2.325 179.937 177.584 0.048 0.000 1.191 89 A CA 1.815 53.884 52.037 0.054 0.000 0.623 89 A CB -1.007 18.096 19.000 0.172 0.000 0.826 89 A HN 0.420 nan 8.150 nan 0.000 0.444 90 A N -0.026 122.927 122.820 0.222 0.000 1.908 90 A HA -0.218 4.104 4.320 0.003 0.000 0.218 90 A C 1.747 179.434 177.584 0.171 0.000 1.181 90 A CA 1.996 54.190 52.037 0.262 0.000 0.627 90 A CB -0.656 18.448 19.000 0.175 0.000 0.818 90 A HN 0.509 nan 8.150 nan 0.000 0.445 91 D N 0.041 120.505 120.400 0.106 0.000 2.144 91 D HA -0.098 4.544 4.640 0.003 0.000 0.199 91 D C 1.941 178.288 176.300 0.079 0.000 0.984 91 D CA 0.949 54.999 54.000 0.083 0.000 0.834 91 D CB -0.329 40.506 40.800 0.058 0.000 0.955 91 D HN 0.463 nan 8.370 nan 0.000 0.465 92 L N -0.291 120.955 121.223 0.037 0.000 2.109 92 L HA -0.158 4.184 4.340 0.003 0.000 0.207 92 L C 2.348 179.238 176.870 0.033 0.000 1.086 92 L CA 0.798 55.637 54.840 -0.002 0.000 0.760 92 L CB -0.393 41.612 42.059 -0.090 0.000 0.910 92 L HN 0.032 nan 8.230 nan 0.000 0.437 93 Y N 0.066 120.431 120.300 0.108 0.000 2.274 93 Y HA -0.176 4.375 4.550 0.003 0.000 0.290 93 Y C 2.614 178.587 175.900 0.122 0.000 1.145 93 Y CA 0.859 59.027 58.100 0.113 0.000 1.203 93 Y CB -0.774 37.748 38.460 0.103 0.000 0.984 93 Y HN 0.122 nan 8.280 nan 0.000 0.533 94 A N -0.641 122.333 122.820 0.256 0.000 1.930 94 A HA -0.097 4.225 4.320 0.003 0.000 0.217 94 A C 2.409 180.109 177.584 0.193 0.000 1.175 94 A CA 1.685 53.849 52.037 0.212 0.000 0.627 94 A CB -1.068 18.017 19.000 0.141 0.000 0.815 94 A HN 0.225 nan 8.150 nan 0.000 0.443 95 V N -0.056 119.944 119.914 0.144 0.000 2.307 95 V HA -0.233 3.889 4.120 0.003 0.000 0.245 95 V C 3.065 179.231 176.094 0.120 0.000 1.045 95 V CA 1.854 64.218 62.300 0.107 0.000 1.024 95 V CB -1.250 30.627 31.823 0.090 0.000 0.651 95 V HN 0.600 nan 8.190 nan 0.000 0.449 96 A N -0.575 122.342 122.820 0.162 0.000 1.908 96 A HA -0.275 4.047 4.320 0.003 0.000 0.218 96 A C 2.168 179.855 177.584 0.171 0.000 1.181 96 A CA 2.212 54.349 52.037 0.168 0.000 0.627 96 A CB -0.768 18.370 19.000 0.231 0.000 0.818 96 A HN 0.558 nan 8.150 nan 0.000 0.445 97 F N 0.599 120.575 119.950 0.043 0.000 2.113 97 F HA -0.055 4.473 4.527 0.002 0.000 0.297 97 F C 2.582 178.351 175.800 -0.051 0.000 1.103 97 F CA 1.279 59.259 58.000 -0.033 0.000 1.248 97 F CB -0.157 38.811 39.000 -0.053 0.000 0.999 97 F HN 0.273 nan 8.300 nan 0.000 0.475 98 A N 0.061 122.815 122.820 -0.109 0.000 1.940 98 A HA -0.186 4.136 4.320 0.003 0.000 0.219 98 A C 1.821 179.282 177.584 -0.206 0.000 1.176 98 A CA 1.535 53.448 52.037 -0.207 0.000 0.631 98 A CB -0.894 18.071 19.000 -0.058 0.000 0.814 98 A HN 0.399 nan 8.150 nan 0.000 0.446 99 L N -1.453 119.702 121.223 -0.113 0.000 2.554 99 L HA 0.196 4.537 4.340 0.003 0.000 0.226 99 L C 1.299 178.096 176.870 -0.123 0.000 1.137 99 L CA 1.089 55.874 54.840 -0.093 0.000 0.863 99 L CB -0.379 41.673 42.059 -0.011 0.000 0.985 99 L HN 0.411 nan 8.230 nan 0.000 0.451 100 G N -1.103 107.589 108.800 -0.180 0.000 3.829 100 G HA2 0.129 4.090 3.960 0.003 0.000 0.289 100 G HA3 0.129 4.090 3.960 0.003 0.000 0.289 100 G C 0.649 175.380 174.900 -0.282 0.000 1.274 100 G CA -0.427 44.580 45.100 -0.155 0.000 0.698 100 G HN 0.021 nan 8.290 nan 0.000 0.488 101 K N 0.232 120.360 120.400 -0.454 0.000 2.555 101 K HA 0.004 4.325 4.320 0.003 0.000 0.193 101 K C 1.387 177.813 176.600 -0.289 0.000 1.032 101 K CA 0.021 55.859 56.287 -0.749 0.000 1.004 101 K CB 0.269 32.346 32.500 -0.705 0.000 0.804 101 K HN 0.230 nan 8.250 nan 0.000 0.496 102 N N 1.099 119.733 118.700 -0.110 0.000 2.463 102 N HA -0.077 4.664 4.740 0.003 0.000 0.181 102 N C -0.215 175.372 175.510 0.127 0.000 1.078 102 N CA 0.709 53.791 53.050 0.054 0.000 0.902 102 N CB 0.243 38.759 38.487 0.049 0.000 0.970 102 N HN 0.138 nan 8.380 nan 0.000 0.451 103 D N -0.501 119.932 120.400 0.055 0.000 2.414 103 D HA 0.126 4.768 4.640 0.003 0.000 0.232 103 D C -0.044 176.281 176.300 0.043 0.000 1.070 103 D CA -0.559 53.513 54.000 0.119 0.000 0.839 103 D CB 0.475 41.345 40.800 0.116 0.000 1.079 103 D HN -0.036 nan 8.370 nan 0.000 0.521 104 Y N 1.651 122.055 120.300 0.173 0.000 2.490 104 Y HA 0.004 4.555 4.550 0.002 0.000 0.281 104 Y C 2.314 178.210 175.900 -0.008 0.000 1.174 104 Y CA 0.243 58.366 58.100 0.038 0.000 1.295 104 Y CB 0.194 38.666 38.460 0.021 0.000 1.062 104 Y HN 0.352 nan 8.280 nan 0.000 0.522 105 T N 1.737 116.361 114.554 0.116 0.000 2.665 105 T HA -0.172 4.180 4.350 0.003 0.000 0.268 105 T C -0.342 174.360 174.700 0.003 0.000 1.035 105 T CA 1.864 64.001 62.100 0.063 0.000 1.151 105 T CB -1.246 67.708 68.868 0.142 0.000 0.862 105 T HN 0.291 nan 8.240 nan 0.000 0.438 106 P HA 0.030 nan 4.420 nan 0.000 0.220 106 P C 1.565 178.735 177.300 -0.218 0.000 1.148 106 P CA 0.750 63.839 63.100 -0.018 0.000 0.803 106 P CB -0.214 31.630 31.700 0.239 0.000 0.782 107 V N -0.447 119.301 119.914 -0.276 0.000 2.453 107 V HA -0.193 3.928 4.120 0.003 0.000 0.247 107 V C 2.438 178.376 176.094 -0.259 0.000 1.048 107 V CA 1.473 63.566 62.300 -0.346 0.000 1.049 107 V CB -1.430 30.127 31.823 -0.444 0.000 0.672 107 V HN -0.025 nan 8.190 nan 0.000 0.457 108 F N 0.579 120.348 119.950 -0.302 0.000 2.069 108 F HA -0.251 4.277 4.527 0.002 0.000 0.298 108 F C 2.643 178.209 175.800 -0.390 0.000 1.113 108 F CA 2.118 59.943 58.000 -0.292 0.000 1.214 108 F CB -0.295 38.528 39.000 -0.296 0.000 0.978 108 F HN 0.225 nan 8.300 nan 0.000 0.474 109 H N -0.469 118.301 119.070 -0.500 0.000 2.387 109 H HA -0.095 4.463 4.556 0.003 0.000 0.299 109 H C 2.293 177.245 175.328 -0.627 0.000 1.090 109 H CA 1.827 57.434 56.048 -0.736 0.000 1.332 109 H CB -0.930 28.132 29.762 -1.166 0.000 1.386 109 H HN 0.287 nan 8.280 nan 0.000 0.516 110 T N -0.110 114.180 114.554 -0.441 0.000 2.788 110 T HA -0.102 4.250 4.350 0.003 0.000 0.268 110 T C 2.304 176.787 174.700 -0.362 0.000 1.044 110 T CA 1.128 63.102 62.100 -0.211 0.000 1.139 110 T CB -0.564 68.211 68.868 -0.155 0.000 0.867 110 T HN 0.548 nan 8.240 nan 0.000 0.454 111 G N 1.175 109.580 108.800 -0.659 0.000 2.440 111 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 111 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 111 G C 1.486 175.960 174.900 -0.711 0.000 1.154 111 G CA 0.617 45.062 45.100 -1.091 0.000 0.767 111 G HN 0.498 nan 8.290 nan 0.000 0.552 112 Q N -0.641 118.832 119.800 -0.544 0.000 2.167 112 Q HA -0.079 4.262 4.340 0.003 0.000 0.202 112 Q C 2.722 178.606 176.000 -0.194 0.000 0.970 112 Q CA 1.224 56.857 55.803 -0.283 0.000 0.855 112 Q CB -0.293 28.274 28.738 -0.284 0.000 0.911 112 Q HN 0.523 nan 8.270 nan 0.000 0.438 113 C N 0.644 119.863 119.300 -0.135 0.000 2.446 113 C HA -0.085 4.377 4.460 0.003 0.000 0.277 113 C C 2.604 177.511 174.990 -0.138 0.000 1.275 113 C CA 0.374 59.365 59.018 -0.044 0.000 1.727 113 C CB -0.542 27.315 27.740 0.195 0.000 2.010 113 C HN 0.506 nan 8.230 nan 0.000 0.486 114 Q N 0.228 119.943 119.800 -0.142 0.000 2.084 114 Q HA -0.108 4.233 4.340 0.003 0.000 0.202 114 Q C 2.211 178.140 176.000 -0.118 0.000 0.978 114 Q CA 1.126 56.857 55.803 -0.121 0.000 0.844 114 Q CB -0.792 27.851 28.738 -0.157 0.000 0.898 114 Q HN 0.529 nan 8.270 nan 0.000 0.426 115 L N 1.166 122.318 121.223 -0.118 0.000 2.012 115 L HA -0.186 4.156 4.340 0.003 0.000 0.210 115 L C 2.215 179.007 176.870 -0.130 0.000 1.073 115 L CA 1.821 56.629 54.840 -0.052 0.000 0.748 115 L CB -0.513 41.588 42.059 0.070 0.000 0.891 115 L HN 0.100 nan 8.230 nan 0.000 0.431 116 R N -0.629 119.692 120.500 -0.299 0.000 2.193 116 R HA -0.014 4.327 4.340 0.003 0.000 0.229 116 R C 1.866 177.996 176.300 -0.282 0.000 1.110 116 R CA 0.785 56.602 56.100 -0.471 0.000 0.988 116 R CB -0.610 28.921 30.300 -1.282 0.000 0.871 116 R HN 0.395 nan 8.270 nan 0.000 0.458 117 L N 0.841 121.961 121.223 -0.173 0.000 2.627 117 L HA 0.090 4.432 4.340 0.003 0.000 0.232 117 L C 0.003 176.855 176.870 -0.029 0.000 1.150 117 L CA 0.062 54.878 54.840 -0.040 0.000 0.917 117 L CB -0.187 41.875 42.059 0.005 0.000 1.104 117 L HN 0.025 nan 8.230 nan 0.000 0.445 118 K N 0.262 120.635 120.400 -0.046 0.000 3.150 118 K HA -0.207 4.115 4.320 0.003 0.000 0.267 118 K C 0.193 176.784 176.600 -0.016 0.000 1.028 118 K CA 0.544 56.816 56.287 -0.023 0.000 0.753 118 K CB -1.460 31.034 32.500 -0.010 0.000 1.288 118 K HN 0.376 nan 8.250 nan 0.000 0.473 119 A N -0.086 122.719 122.820 -0.025 0.000 3.248 119 A HA 0.367 4.689 4.320 0.003 0.000 0.315 119 A C -1.469 176.102 177.584 -0.023 0.000 0.974 119 A CA -0.987 51.037 52.037 -0.022 0.000 0.939 119 A CB 0.315 19.299 19.000 -0.027 0.000 1.061 119 A HN 0.045 nan 8.150 nan 0.000 0.481 120 P HA -0.214 nan 4.420 nan 0.000 0.218 120 P C 1.441 178.751 177.300 0.016 0.000 1.146 120 P CA 1.003 64.116 63.100 0.022 0.000 0.820 120 P CB 0.227 31.945 31.700 0.030 0.000 0.778 121 L N -0.663 120.560 121.223 -0.001 0.000 2.049 121 L HA -0.064 4.278 4.340 0.003 0.000 0.203 121 L C 2.685 179.539 176.870 -0.026 0.000 1.074 121 L CA 1.486 56.325 54.840 -0.003 0.000 0.749 121 L CB -0.665 41.393 42.059 -0.002 0.000 0.907 121 L HN -0.099 nan 8.230 nan 0.000 0.439 122 K N 0.160 120.534 120.400 -0.044 0.000 2.063 122 K HA -0.194 4.128 4.320 0.003 0.000 0.208 122 K C 2.173 178.683 176.600 -0.150 0.000 1.048 122 K CA 1.475 57.716 56.287 -0.077 0.000 0.928 122 K CB -0.290 32.169 32.500 -0.069 0.000 0.713 122 K HN 0.290 nan 8.250 nan 0.000 0.442 123 A N 2.023 124.745 122.820 -0.163 0.000 1.865 123 A HA -0.247 4.075 4.320 0.003 0.000 0.217 123 A C 1.914 179.321 177.584 -0.295 0.000 1.191 123 A CA 1.808 53.656 52.037 -0.314 0.000 0.623 123 A CB -0.402 18.523 19.000 -0.125 0.000 0.826 123 A HN 0.227 nan 8.150 nan 0.000 0.444 124 K N -0.684 119.710 120.400 -0.010 0.000 2.063 124 K HA -0.211 4.111 4.320 0.003 0.000 0.208 124 K C 2.110 178.720 176.600 0.016 0.000 1.048 124 K CA 1.631 57.981 56.287 0.106 0.000 0.928 124 K CB -0.176 32.382 32.500 0.096 0.000 0.713 124 K HN 0.688 nan 8.250 nan 0.000 0.442 125 E N 0.661 120.832 120.200 -0.049 0.000 2.058 125 E HA -0.218 4.134 4.350 0.003 0.000 0.194 125 E C 2.040 178.584 176.600 -0.093 0.000 0.997 125 E CA 1.698 58.068 56.400 -0.050 0.000 0.801 125 E CB -0.039 29.629 29.700 -0.053 0.000 0.746 125 E HN 0.312 nan 8.360 nan 0.000 0.450 126 C N -0.107 119.057 119.300 -0.227 0.000 2.413 126 C HA -0.158 4.303 4.460 0.003 0.000 0.277 126 C C 2.359 177.218 174.990 -0.218 0.000 1.228 126 C CA 0.843 59.676 59.018 -0.309 0.000 1.731 126 C CB -1.319 26.075 27.740 -0.576 0.000 2.042 126 C HN 0.478 nan 8.230 nan 0.000 0.468 127 F N 0.848 120.767 119.950 -0.052 0.000 2.216 127 F HA -0.148 4.380 4.527 0.002 0.000 0.300 127 F C 2.477 178.274 175.800 -0.006 0.000 1.085 127 F CA 1.452 59.447 58.000 -0.009 0.000 1.326 127 F CB -0.485 38.520 39.000 0.008 0.000 1.027 127 F HN 0.360 nan 8.300 nan 0.000 0.497 128 E N 0.558 120.836 120.200 0.130 0.000 2.072 128 E HA -0.161 4.191 4.350 0.003 0.000 0.190 128 E C 2.223 178.819 176.600 -0.006 0.000 0.982 128 E CA 0.770 57.200 56.400 0.051 0.000 0.803 128 E CB -0.212 29.507 29.700 0.032 0.000 0.755 128 E HN 0.371 nan 8.360 nan 0.000 0.453 129 L N 0.355 121.586 121.223 0.013 0.000 2.043 129 L HA -0.242 4.100 4.340 0.003 0.000 0.212 129 L C 2.398 179.218 176.870 -0.083 0.000 1.075 129 L CA 0.944 55.807 54.840 0.039 0.000 0.752 129 L CB -0.388 41.745 42.059 0.123 0.000 0.891 129 L HN 0.075 nan 8.230 nan 0.000 0.432 130 V N -0.112 119.791 119.914 -0.018 0.000 2.295 130 V HA -0.310 3.812 4.120 0.003 0.000 0.246 130 V C 2.269 178.280 176.094 -0.138 0.000 1.049 130 V CA 2.025 64.290 62.300 -0.058 0.000 1.024 130 V CB -0.340 31.561 31.823 0.130 0.000 0.648 130 V HN 0.312 nan 8.190 nan 0.000 0.447 131 I N -0.569 119.961 120.570 -0.067 0.000 2.226 131 I HA -0.308 3.863 4.170 0.003 0.000 0.245 131 I C 2.660 178.670 176.117 -0.177 0.000 1.100 131 I CA 1.715 62.962 61.300 -0.088 0.000 1.374 131 I CB -0.309 37.670 38.000 -0.036 0.000 1.057 131 I HN 0.367 nan 8.210 nan 0.000 0.413 132 Q N -0.325 119.319 119.800 -0.260 0.000 2.079 132 Q HA -0.185 4.157 4.340 0.003 0.000 0.200 132 Q C 1.711 177.352 176.000 -0.598 0.000 0.974 132 Q CA 1.315 56.854 55.803 -0.441 0.000 0.840 132 Q CB 0.216 28.607 28.738 -0.579 0.000 0.898 132 Q HN 0.602 nan 8.270 nan 0.000 0.430 133 H N -1.944 116.905 119.070 -0.368 0.000 3.058 133 H HA 0.213 4.770 4.556 0.002 0.000 0.258 133 H C 0.284 175.291 175.328 -0.535 0.000 1.015 133 H CA 0.055 55.821 56.048 -0.470 0.000 1.210 133 H CB 0.729 30.108 29.762 -0.639 0.000 1.481 133 H HN 0.025 nan 8.280 nan 0.000 0.492 134 S N 1.322 116.749 115.700 -0.455 0.000 2.580 134 S HA 0.063 4.534 4.470 0.003 0.000 0.274 134 S C 0.918 175.487 174.600 -0.051 0.000 1.329 134 S CA -0.436 57.656 58.200 -0.180 0.000 1.036 134 S CB 0.554 63.704 63.200 -0.082 0.000 0.919 134 S HN 0.269 nan 8.310 nan 0.000 0.515 135 N N 2.482 121.200 118.700 0.030 0.000 2.238 135 N HA 0.162 4.903 4.740 0.003 0.000 0.222 135 N C -1.106 174.415 175.510 0.017 0.000 1.133 135 N CA -0.086 52.975 53.050 0.020 0.000 0.854 135 N CB 0.295 38.808 38.487 0.043 0.000 1.041 135 N HN 0.579 nan 8.380 nan 0.000 0.510 136 D N 0.640 121.047 120.400 0.012 0.000 2.412 136 D HA 0.069 4.710 4.640 0.003 0.000 0.224 136 D C 1.078 177.357 176.300 -0.035 0.000 1.093 136 D CA -0.250 53.750 54.000 -0.001 0.000 0.850 136 D CB 1.363 42.170 40.800 0.010 0.000 1.046 136 D HN -0.101 nan 8.370 nan 0.000 0.507 137 E N 3.868 124.050 120.200 -0.029 0.000 2.058 137 E HA -0.234 4.118 4.350 0.003 0.000 0.194 137 E C 1.633 178.196 176.600 -0.062 0.000 0.997 137 E CA 1.601 57.977 56.400 -0.039 0.000 0.801 137 E CB 0.079 29.764 29.700 -0.026 0.000 0.746 137 E HN 0.533 nan 8.360 nan 0.000 0.450 138 K N -0.496 119.865 120.400 -0.064 0.000 2.032 138 K HA -0.170 4.151 4.320 0.003 0.000 0.209 138 K C 2.131 178.626 176.600 -0.176 0.000 1.048 138 K CA 1.360 57.593 56.287 -0.090 0.000 0.927 138 K CB -0.332 32.129 32.500 -0.065 0.000 0.712 138 K HN 0.178 nan 8.250 nan 0.000 0.441 139 L N 1.660 122.756 121.223 -0.212 0.000 2.042 139 L HA -0.174 4.168 4.340 0.003 0.000 0.210 139 L C 2.001 178.706 176.870 -0.275 0.000 1.076 139 L CA 1.840 56.457 54.840 -0.371 0.000 0.749 139 L CB -0.279 41.632 42.059 -0.246 0.000 0.893 139 L HN 0.121 nan 8.230 nan 0.000 0.432 140 K N -0.943 119.372 120.400 -0.143 0.000 2.103 140 K HA -0.063 4.258 4.320 0.003 0.000 0.204 140 K C 2.055 178.612 176.600 -0.072 0.000 1.052 140 K CA 1.371 57.606 56.287 -0.086 0.000 0.945 140 K CB -0.149 32.311 32.500 -0.067 0.000 0.722 140 K HN 0.269 nan 8.250 nan 0.000 0.443 141 I N 1.244 121.765 120.570 -0.081 0.000 2.226 141 I HA -0.320 3.852 4.170 0.003 0.000 0.245 141 I C 2.017 178.104 176.117 -0.050 0.000 1.100 141 I CA 1.385 62.650 61.300 -0.059 0.000 1.374 141 I CB -0.112 37.855 38.000 -0.054 0.000 1.057 141 I HN 0.117 nan 8.210 nan 0.000 0.413 142 K N 0.803 121.146 120.400 -0.094 0.000 2.009 142 K HA -0.177 4.144 4.320 0.003 0.000 0.210 142 K C 2.281 178.968 176.600 0.145 0.000 1.049 142 K CA 1.657 57.944 56.287 -0.000 0.000 0.929 142 K CB -0.380 31.984 32.500 -0.227 0.000 0.714 142 K HN 0.307 nan 8.250 nan 0.000 0.440 143 A N 1.313 124.170 122.820 0.061 0.000 1.908 143 A HA -0.264 4.058 4.320 0.003 0.000 0.218 143 A C 2.187 179.762 177.584 -0.015 0.000 1.181 143 A CA 1.789 53.885 52.037 0.097 0.000 0.627 143 A CB -0.543 18.606 19.000 0.248 0.000 0.818 143 A HN 0.256 nan 8.150 nan 0.000 0.445 144 Q N 0.329 120.132 119.800 0.004 0.000 2.124 144 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 144 Q C 2.177 178.159 176.000 -0.029 0.000 0.977 144 Q CA 2.179 57.977 55.803 -0.009 0.000 0.850 144 Q CB -0.515 28.213 28.738 -0.016 0.000 0.901 144 Q HN 0.579 nan 8.270 nan 0.000 0.429 145 S N -0.723 114.958 115.700 -0.032 0.000 2.383 145 S HA -0.116 4.355 4.470 0.003 0.000 0.227 145 S C 1.588 176.101 174.600 -0.146 0.000 1.026 145 S CA 1.115 59.267 58.200 -0.080 0.000 0.981 145 S CB -0.460 62.685 63.200 -0.091 0.000 0.818 145 S HN 0.479 nan 8.310 nan 0.000 0.472 146 Y N 0.861 120.983 120.300 -0.296 0.000 2.181 146 Y HA -0.060 4.491 4.550 0.002 0.000 0.288 146 Y C 2.224 177.960 175.900 -0.274 0.000 1.146 146 Y CA 0.682 58.523 58.100 -0.432 0.000 1.164 146 Y CB -0.247 37.519 38.460 -1.155 0.000 0.982 146 Y HN 0.162 nan 8.280 nan 0.000 0.515 147 L N 0.115 121.304 121.223 -0.056 0.000 2.093 147 L HA -0.196 4.146 4.340 0.003 0.000 0.208 147 L C 1.684 178.561 176.870 0.011 0.000 1.085 147 L CA 1.729 56.590 54.840 0.035 0.000 0.755 147 L CB -0.937 41.155 42.059 0.056 0.000 0.904 147 L HN 0.175 nan 8.230 nan 0.000 0.435 148 D N -0.649 119.738 120.400 -0.022 0.000 2.144 148 D HA -0.114 4.528 4.640 0.003 0.000 0.200 148 D C 2.174 178.450 176.300 -0.040 0.000 0.978 148 D CA 1.400 55.383 54.000 -0.029 0.000 0.833 148 D CB -0.013 40.762 40.800 -0.041 0.000 0.961 148 D HN 0.355 nan 8.370 nan 0.000 0.470 149 A N 0.407 123.184 122.820 -0.071 0.000 1.929 149 A HA -0.055 4.266 4.320 0.003 0.000 0.216 149 A C 2.301 179.863 177.584 -0.037 0.000 1.176 149 A CA 0.665 52.653 52.037 -0.081 0.000 0.628 149 A CB -0.502 18.401 19.000 -0.162 0.000 0.816 149 A HN 0.177 nan 8.150 nan 0.000 0.444 150 I N -1.593 118.976 120.570 -0.003 0.000 2.617 150 I HA -0.108 4.064 4.170 0.003 0.000 0.256 150 I C 0.452 176.584 176.117 0.025 0.000 1.167 150 I CA 0.168 61.488 61.300 0.033 0.000 1.469 150 I CB -0.089 37.966 38.000 0.091 0.000 1.098 150 I HN 0.313 nan 8.210 nan 0.000 0.436 151 Q N 0.000 119.811 119.800 0.019 0.000 2.315 151 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 151 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 151 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481