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 3eyt_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKAPELQ IQQWFNSATD LTLADLRGKV IVIEAFQXLC PGCVXHGIPL DATA SEQUENCE AQKVRAAFPE DKVAVLGLHT VFEHHEAXTP ISLKAFLHEY RIKFPVGVDQ DATA SEQUENCE PGDGAXPRTX AAYQXRGTPS LLLIDKAGDL RAHHFGDVSE LLLGAEIATL DATA SEQUENCE LGEAAP 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 -1 N N 1.059 119.758 118.700 -0.003 0.000 2.434 -1 N HA 0.282 5.023 4.740 0.002 0.000 0.196 -1 N C 0.843 176.350 175.510 -0.006 0.000 1.183 -1 N CA 0.719 53.766 53.050 -0.005 0.000 0.849 -1 N CB 0.191 38.675 38.487 -0.005 0.000 0.992 -1 N HN 0.866 nan 8.380 nan 0.000 0.460 3 A N 4.951 127.752 122.820 -0.033 0.000 2.492 3 A HA 0.347 4.667 4.320 0.002 0.000 0.254 3 A C -2.308 175.206 177.584 -0.116 0.000 1.091 3 A CA -0.775 51.229 52.037 -0.056 0.000 0.768 3 A CB -0.438 18.643 19.000 0.136 0.000 1.028 3 A HN 0.411 nan 8.150 nan 0.000 0.498 4 P HA 0.123 nan 4.420 nan 0.000 0.267 4 P C 0.001 177.318 177.300 0.028 0.000 1.200 4 P CA -0.048 62.922 63.100 -0.217 0.000 0.772 4 P CB 0.509 31.976 31.700 -0.389 0.000 0.855 5 E N 2.291 122.523 120.200 0.053 0.000 2.398 5 E HA 0.089 4.440 4.350 0.002 0.000 0.263 5 E C -0.513 176.183 176.600 0.160 0.000 1.046 5 E CA 0.049 56.516 56.400 0.111 0.000 0.908 5 E CB -0.046 29.698 29.700 0.074 0.000 0.963 5 E HN 0.243 nan 8.360 nan 0.000 0.431 6 L N 3.783 125.115 121.223 0.180 0.000 2.490 6 L HA 0.068 4.409 4.340 0.002 0.000 0.274 6 L C 0.462 177.396 176.870 0.105 0.000 1.201 6 L CA 0.409 55.344 54.840 0.158 0.000 0.869 6 L CB 0.185 42.352 42.059 0.180 0.000 1.123 6 L HN 0.458 nan 8.230 nan 0.000 0.484 7 Q N 4.305 124.140 119.800 0.059 0.000 2.456 7 Q HA 0.501 4.841 4.340 0.002 0.000 0.252 7 Q C -1.043 174.933 176.000 -0.040 0.000 1.042 7 Q CA -0.446 55.370 55.803 0.023 0.000 0.766 7 Q CB 1.893 30.644 28.738 0.023 0.000 1.196 7 Q HN 0.405 nan 8.270 nan 0.000 0.504 8 I N 1.853 122.382 120.570 -0.069 0.000 2.441 8 I HA 0.114 4.285 4.170 0.002 0.000 0.295 8 I C 1.023 177.048 176.117 -0.153 0.000 0.994 8 I CA -0.210 60.964 61.300 -0.211 0.000 1.144 8 I CB 1.880 39.612 38.000 -0.446 0.000 1.314 8 I HN 0.700 nan 8.210 nan 0.000 0.445 9 Q N 4.790 124.489 119.800 -0.169 0.000 2.204 9 Q HA 0.045 4.386 4.340 0.002 0.000 0.198 9 Q C -0.219 175.704 176.000 -0.127 0.000 0.946 9 Q CA 0.826 56.565 55.803 -0.106 0.000 0.859 9 Q CB 0.815 29.508 28.738 -0.074 0.000 0.946 9 Q HN 0.781 nan 8.270 nan 0.000 0.474 10 Q N -2.067 117.598 119.800 -0.225 0.000 2.578 10 Q HA 0.326 4.667 4.340 0.002 0.000 0.284 10 Q C -1.912 173.857 176.000 -0.385 0.000 0.960 10 Q CA -0.938 54.719 55.803 -0.243 0.000 0.809 10 Q CB 0.271 28.858 28.738 -0.252 0.000 1.462 10 Q HN 0.136 nan 8.270 nan 0.000 0.392 11 W N 0.857 122.013 121.300 -0.240 0.000 2.606 11 W HA 0.693 5.354 4.660 0.001 0.000 0.332 11 W C -1.084 175.232 176.519 -0.338 0.000 1.052 11 W CA -0.465 56.787 57.345 -0.156 0.000 1.223 11 W CB 1.544 30.976 29.460 -0.047 0.000 1.383 11 W HN 0.499 nan 8.180 nan 0.000 0.524 12 F N 2.535 122.706 119.950 0.368 0.000 2.538 12 F HA 0.294 4.821 4.527 0.001 0.000 0.325 12 F C 0.513 176.461 175.800 0.246 0.000 1.066 12 F CA -1.071 57.072 58.000 0.237 0.000 0.946 12 F CB 1.412 40.511 39.000 0.164 0.000 1.199 12 F HN 0.365 nan 8.300 nan 0.000 0.473 13 N N 0.576 119.485 118.700 0.348 0.000 2.747 13 N HA -0.224 4.517 4.740 0.002 0.000 0.249 13 N C -0.745 174.860 175.510 0.159 0.000 1.107 13 N CA 0.947 54.128 53.050 0.218 0.000 0.707 13 N CB -1.219 37.383 38.487 0.191 0.000 1.054 13 N HN 0.428 nan 8.380 nan 0.000 0.555 14 S N -1.767 114.007 115.700 0.124 0.000 2.614 14 S HA 0.723 5.194 4.470 0.002 0.000 0.275 14 S C 0.782 175.370 174.600 -0.020 0.000 1.161 14 S CA 0.081 58.279 58.200 -0.002 0.000 0.969 14 S CB 1.612 64.718 63.200 -0.157 0.000 1.059 14 S HN 0.302 nan 8.310 nan 0.000 0.482 15 A N 3.100 125.896 122.820 -0.040 0.000 2.014 15 A HA 0.231 4.552 4.320 0.002 0.000 0.218 15 A C 1.223 178.775 177.584 -0.054 0.000 1.163 15 A CA 1.616 53.636 52.037 -0.029 0.000 0.652 15 A CB -0.637 18.349 19.000 -0.023 0.000 0.808 15 A HN 1.068 nan 8.150 nan 0.000 0.449 16 T N -3.584 110.899 114.554 -0.117 0.000 2.907 16 T HA 0.470 4.821 4.350 0.002 0.000 0.290 16 T C -1.037 173.510 174.700 -0.255 0.000 1.066 16 T CA -0.509 61.511 62.100 -0.134 0.000 1.012 16 T CB 1.581 70.376 68.868 -0.122 0.000 1.184 16 T HN -0.031 nan 8.240 nan 0.000 0.522 17 D N 1.562 121.870 120.400 -0.153 0.000 2.435 17 D HA 0.198 4.839 4.640 0.002 0.000 0.230 17 D C 0.017 176.183 176.300 -0.223 0.000 1.215 17 D CA -0.405 53.527 54.000 -0.114 0.000 0.947 17 D CB -0.693 40.175 40.800 0.114 0.000 1.048 17 D HN 0.482 nan 8.370 nan 0.000 0.512 18 L N 2.823 123.626 121.223 -0.701 0.000 2.490 18 L HA 0.160 4.501 4.340 0.002 0.000 0.274 18 L C 1.201 178.053 176.870 -0.030 0.000 1.201 18 L CA 0.126 54.694 54.840 -0.454 0.000 0.869 18 L CB 0.650 42.220 42.059 -0.816 0.000 1.123 18 L HN 0.421 nan 8.230 nan 0.000 0.484 19 T N -0.531 114.031 114.554 0.013 0.000 2.930 19 T HA 0.430 4.781 4.350 0.002 0.000 0.290 19 T C 1.085 175.829 174.700 0.073 0.000 1.052 19 T CA -0.986 61.175 62.100 0.102 0.000 1.017 19 T CB 1.315 70.232 68.868 0.081 0.000 1.137 19 T HN 0.424 nan 8.240 nan 0.000 0.511 20 L N 0.883 122.166 121.223 0.101 0.000 2.127 20 L HA -0.037 4.304 4.340 0.002 0.000 0.211 20 L C 3.122 180.019 176.870 0.046 0.000 1.089 20 L CA 1.612 56.499 54.840 0.078 0.000 0.757 20 L CB -0.970 41.148 42.059 0.098 0.000 0.899 20 L HN 0.946 nan 8.230 nan 0.000 0.434 21 A N -0.019 122.826 122.820 0.041 0.000 1.898 21 A HA -0.212 4.108 4.320 0.002 0.000 0.216 21 A C 1.892 179.483 177.584 0.012 0.000 1.181 21 A CA 1.738 53.791 52.037 0.025 0.000 0.620 21 A CB -0.455 18.560 19.000 0.025 0.000 0.819 21 A HN 0.359 nan 8.150 nan 0.000 0.442 22 D N -0.066 120.337 120.400 0.005 0.000 2.228 22 D HA -0.117 4.524 4.640 0.002 0.000 0.203 22 D C 1.433 177.725 176.300 -0.014 0.000 0.988 22 D CA 1.043 55.035 54.000 -0.013 0.000 0.864 22 D CB -0.146 40.631 40.800 -0.038 0.000 0.928 22 D HN 0.486 nan 8.370 nan 0.000 0.469 23 L N -0.112 121.109 121.223 -0.004 0.000 2.640 23 L HA 0.154 4.495 4.340 0.002 0.000 0.230 23 L C 0.725 177.596 176.870 0.001 0.000 1.123 23 L CA -0.608 54.229 54.840 -0.005 0.000 0.900 23 L CB 0.288 42.347 42.059 0.000 0.000 1.146 23 L HN -0.230 nan 8.230 nan 0.000 0.484 24 R N 1.447 121.950 120.500 0.005 0.000 2.494 24 R HA 0.138 4.479 4.340 0.002 0.000 0.291 24 R C 1.108 177.409 176.300 0.001 0.000 0.953 24 R CA 1.170 57.273 56.100 0.005 0.000 1.098 24 R CB -0.159 30.145 30.300 0.007 0.000 0.911 24 R HN 0.364 nan 8.270 nan 0.000 0.407 25 G N 2.901 111.701 108.800 0.000 0.000 2.232 25 G HA2 -0.237 3.723 3.960 0.002 0.000 0.226 25 G HA3 -0.237 3.723 3.960 0.002 0.000 0.226 25 G C -0.292 174.605 174.900 -0.004 0.000 0.996 25 G CA 0.212 45.312 45.100 -0.001 0.000 0.626 25 G HN 0.547 nan 8.290 nan 0.000 0.509 26 K N 0.437 120.833 120.400 -0.007 0.000 2.118 26 K HA 0.640 4.961 4.320 0.002 0.000 0.254 26 K C 0.076 176.662 176.600 -0.023 0.000 0.961 26 K CA -0.792 55.487 56.287 -0.014 0.000 0.876 26 K CB 2.744 35.236 32.500 -0.013 0.000 1.077 26 K HN 0.012 nan 8.250 nan 0.000 0.440 27 V N 3.808 123.696 119.914 -0.043 0.000 2.555 27 V HA 0.174 4.295 4.120 0.002 0.000 0.286 27 V C 0.176 176.232 176.094 -0.063 0.000 1.044 27 V CA -0.118 62.144 62.300 -0.062 0.000 1.026 27 V CB 0.388 32.145 31.823 -0.109 0.000 0.981 27 V HN 0.530 nan 8.190 nan 0.000 0.480 28 I N 5.266 125.810 120.570 -0.044 0.000 2.406 28 I HA 0.436 4.607 4.170 0.002 0.000 0.290 28 I C -0.541 175.548 176.117 -0.046 0.000 0.999 28 I CA -0.694 60.586 61.300 -0.034 0.000 1.124 28 I CB 1.938 39.938 38.000 -0.000 0.000 1.289 28 I HN 0.235 nan 8.210 nan 0.000 0.441 29 V N 7.430 127.305 119.914 -0.066 0.000 2.370 29 V HA 0.465 4.586 4.120 0.002 0.000 0.283 29 V C -0.017 176.036 176.094 -0.068 0.000 1.023 29 V CA -0.398 61.860 62.300 -0.070 0.000 0.857 29 V CB 1.630 33.395 31.823 -0.096 0.000 0.985 29 V HN 0.484 nan 8.190 nan 0.000 0.443 30 I N 3.890 124.431 120.570 -0.049 0.000 2.406 30 I HA 0.438 4.609 4.170 0.002 0.000 0.290 30 I C -0.312 175.803 176.117 -0.003 0.000 0.999 30 I CA -0.581 60.699 61.300 -0.034 0.000 1.124 30 I CB 2.022 39.975 38.000 -0.080 0.000 1.289 30 I HN 0.578 nan 8.210 nan 0.000 0.441 31 E N 6.075 126.310 120.200 0.059 0.000 2.055 31 E HA 0.566 4.917 4.350 0.002 0.000 0.274 31 E C -0.844 175.934 176.600 0.298 0.000 0.949 31 E CA -0.486 56.004 56.400 0.149 0.000 0.775 31 E CB 1.257 31.033 29.700 0.128 0.000 1.097 31 E HN 0.627 nan 8.360 nan 0.000 0.404 32 A N 5.235 128.189 122.820 0.222 0.000 2.289 32 A HA 0.641 4.962 4.320 0.002 0.000 0.298 32 A C -0.849 176.936 177.584 0.335 0.000 1.208 32 A CA -0.534 51.630 52.037 0.212 0.000 0.845 32 A CB -0.318 18.709 19.000 0.045 0.000 1.125 32 A HN 0.642 nan 8.150 nan 0.000 0.517 33 F N -0.013 120.012 119.950 0.126 0.000 2.662 33 F HA 0.741 5.269 4.527 0.001 0.000 0.312 33 F C -0.541 175.317 175.800 0.097 0.000 1.113 33 F CA -0.967 57.111 58.000 0.130 0.000 0.951 33 F CB 1.108 40.191 39.000 0.138 0.000 1.344 33 F HN 0.525 nan 8.300 nan 0.000 0.462 37 C N 2.015 121.296 119.300 -0.032 0.000 2.281 37 C HA 0.411 4.872 4.460 0.002 0.000 0.336 37 C C -0.617 174.404 174.990 0.051 0.000 1.217 37 C CA -1.250 57.785 59.018 0.028 0.000 1.730 37 C CB 0.643 28.425 27.740 0.069 0.000 2.338 37 C HN 0.135 nan 8.230 nan 0.000 0.521 38 P HA -0.012 nan 4.420 nan 0.000 0.216 38 P C 1.598 178.931 177.300 0.056 0.000 1.150 38 P CA 1.910 65.038 63.100 0.047 0.000 0.837 38 P CB 0.039 31.768 31.700 0.049 0.000 0.786 39 G N -0.979 107.886 108.800 0.109 0.000 2.408 39 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 39 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 39 G C 1.552 176.551 174.900 0.166 0.000 1.150 39 G CA 0.749 45.962 45.100 0.188 0.000 0.776 39 G HN 0.243 nan 8.290 nan 0.000 0.542 40 C N -0.135 119.255 119.300 0.150 0.000 2.432 40 C HA 0.125 4.585 4.460 0.002 0.000 0.277 40 C C 2.016 177.050 174.990 0.073 0.000 1.249 40 C CA -0.388 58.725 59.018 0.158 0.000 1.725 40 C CB -0.886 26.995 27.740 0.235 0.000 2.028 40 C HN 0.198 nan 8.230 nan 0.000 0.477 44 G N 1.915 110.815 108.800 0.168 0.000 2.414 44 G HA2 -0.084 3.877 3.960 0.002 0.000 0.215 44 G HA3 -0.084 3.877 3.960 0.002 0.000 0.215 44 G C 1.649 176.600 174.900 0.085 0.000 1.188 44 G CA 1.206 46.388 45.100 0.137 0.000 0.783 44 G HN 0.230 nan 8.290 nan 0.000 0.537 45 I N 1.458 122.048 120.570 0.032 0.000 2.202 45 I HA -0.076 4.095 4.170 0.002 0.000 0.242 45 I C -0.247 175.907 176.117 0.061 0.000 1.091 45 I CA 0.828 62.129 61.300 0.001 0.000 1.368 45 I CB -0.743 37.180 38.000 -0.128 0.000 1.058 45 I HN 0.145 nan 8.210 nan 0.000 0.410 46 P HA -0.189 nan 4.420 nan 0.000 0.216 46 P C 1.829 179.171 177.300 0.072 0.000 1.150 46 P CA 1.142 64.275 63.100 0.056 0.000 0.837 46 P CB 0.012 31.735 31.700 0.039 0.000 0.786 47 L N -0.189 121.079 121.223 0.076 0.000 2.046 47 L HA -0.106 4.235 4.340 0.002 0.000 0.208 47 L C 2.173 179.078 176.870 0.057 0.000 1.077 47 L CA 2.123 57.004 54.840 0.068 0.000 0.747 47 L CB -1.555 40.545 42.059 0.068 0.000 0.896 47 L HN -0.116 nan 8.230 nan 0.000 0.432 48 A N -1.115 121.736 122.820 0.051 0.000 1.933 48 A HA -0.240 4.081 4.320 0.002 0.000 0.218 48 A C 2.176 179.769 177.584 0.015 0.000 1.175 48 A CA 1.719 53.740 52.037 -0.026 0.000 0.628 48 A CB -0.557 18.382 19.000 -0.101 0.000 0.814 48 A HN 0.676 nan 8.150 nan 0.000 0.444 49 Q N -0.261 119.637 119.800 0.162 0.000 2.124 49 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 49 Q C 2.018 178.081 176.000 0.104 0.000 0.977 49 Q CA 1.694 57.613 55.803 0.192 0.000 0.850 49 Q CB -0.210 28.630 28.738 0.171 0.000 0.901 49 Q HN 0.649 nan 8.270 nan 0.000 0.429 50 K N 0.049 120.495 120.400 0.077 0.000 2.097 50 K HA -0.118 4.203 4.320 0.002 0.000 0.206 50 K C 2.100 178.744 176.600 0.073 0.000 1.049 50 K CA 1.315 57.637 56.287 0.057 0.000 0.933 50 K CB -0.069 32.460 32.500 0.049 0.000 0.717 50 K HN 0.029 nan 8.250 nan 0.000 0.442 51 V N 1.319 121.294 119.914 0.102 0.000 2.295 51 V HA -0.243 3.878 4.120 0.002 0.000 0.246 51 V C 2.343 178.559 176.094 0.203 0.000 1.049 51 V CA 1.791 64.210 62.300 0.198 0.000 1.024 51 V CB -0.489 31.404 31.823 0.116 0.000 0.648 51 V HN 0.240 nan 8.190 nan 0.000 0.447 52 R N 1.283 121.839 120.500 0.093 0.000 2.103 52 R HA -0.149 4.192 4.340 0.002 0.000 0.242 52 R C 2.085 178.443 176.300 0.096 0.000 1.142 52 R CA 2.099 58.254 56.100 0.093 0.000 0.960 52 R CB -1.006 29.359 30.300 0.108 0.000 0.858 52 R HN 0.468 nan 8.270 nan 0.000 0.439 53 A N -0.554 122.306 122.820 0.068 0.000 2.014 53 A HA 0.148 4.469 4.320 0.002 0.000 0.218 53 A C 2.189 179.748 177.584 -0.041 0.000 1.163 53 A CA 1.348 53.398 52.037 0.022 0.000 0.652 53 A CB -0.571 18.437 19.000 0.015 0.000 0.808 53 A HN 0.464 nan 8.150 nan 0.000 0.449 54 A N -1.405 121.364 122.820 -0.087 0.000 2.021 54 A HA 0.467 4.788 4.320 0.002 0.000 0.216 54 A C 0.414 177.646 177.584 -0.588 0.000 1.163 54 A CA 0.330 52.149 52.037 -0.362 0.000 0.676 54 A CB -0.111 18.589 19.000 -0.501 0.000 0.818 54 A HN 0.350 nan 8.150 nan 0.000 0.453 55 F N -0.166 119.784 119.950 0.001 0.000 2.546 55 F HA 0.509 5.037 4.527 0.001 0.000 0.320 55 F C -2.308 173.494 175.800 0.002 0.000 1.076 55 F CA -2.803 55.197 58.000 0.000 0.000 0.928 55 F CB 1.532 40.529 39.000 -0.003 0.000 1.189 55 F HN -0.113 nan 8.300 nan 0.000 0.465 56 P HA 0.122 nan 4.420 nan 0.000 0.277 56 P C 0.105 177.463 177.300 0.097 0.000 1.240 56 P CA -0.186 62.976 63.100 0.103 0.000 0.798 56 P CB 1.229 32.975 31.700 0.077 0.000 0.979 57 E N 1.300 121.540 120.200 0.066 0.000 2.153 57 E HA -0.167 4.184 4.350 0.002 0.000 0.194 57 E C 1.205 177.827 176.600 0.037 0.000 0.988 57 E CA 1.391 57.821 56.400 0.051 0.000 0.811 57 E CB -0.246 29.479 29.700 0.041 0.000 0.746 57 E HN 0.592 nan 8.360 nan 0.000 0.466 58 D N 0.224 120.646 120.400 0.037 0.000 2.310 58 D HA -0.129 4.512 4.640 0.002 0.000 0.212 58 D C 1.458 177.773 176.300 0.025 0.000 0.965 58 D CA 0.701 54.717 54.000 0.026 0.000 0.879 58 D CB 0.070 40.885 40.800 0.025 0.000 0.921 58 D HN 0.057 nan 8.370 nan 0.000 0.510 59 K N -0.009 120.413 120.400 0.037 0.000 2.367 59 K HA 0.214 4.535 4.320 0.002 0.000 0.198 59 K C 0.217 176.818 176.600 0.001 0.000 1.132 59 K CA 0.187 56.492 56.287 0.030 0.000 0.941 59 K CB 1.779 34.317 32.500 0.063 0.000 1.052 59 K HN 0.019 nan 8.250 nan 0.000 0.507 60 V N 1.656 121.576 119.914 0.010 0.000 2.525 60 V HA 0.470 4.591 4.120 0.002 0.000 0.299 60 V C -0.876 175.209 176.094 -0.015 0.000 1.034 60 V CA -1.356 60.921 62.300 -0.039 0.000 0.863 60 V CB 1.521 33.288 31.823 -0.093 0.000 0.999 60 V HN 0.167 nan 8.190 nan 0.000 0.423 61 A N 4.820 127.622 122.820 -0.030 0.000 2.301 61 A HA 0.779 5.100 4.320 0.002 0.000 0.298 61 A C -0.479 177.073 177.584 -0.053 0.000 1.185 61 A CA -0.381 51.643 52.037 -0.023 0.000 0.830 61 A CB 0.900 19.891 19.000 -0.014 0.000 1.112 61 A HN 0.730 nan 8.150 nan 0.000 0.508 62 V N 4.505 124.372 119.914 -0.078 0.000 2.357 62 V HA 0.430 4.551 4.120 0.002 0.000 0.284 62 V C -0.243 175.721 176.094 -0.216 0.000 1.018 62 V CA -0.161 62.009 62.300 -0.216 0.000 0.841 62 V CB 0.803 32.399 31.823 -0.378 0.000 0.991 62 V HN 0.751 nan 8.190 nan 0.000 0.437 63 L N 3.968 125.118 121.223 -0.122 0.000 2.362 63 L HA 0.831 5.172 4.340 0.002 0.000 0.271 63 L C 0.630 177.610 176.870 0.183 0.000 1.002 63 L CA -0.612 54.316 54.840 0.147 0.000 0.818 63 L CB 2.045 44.263 42.059 0.265 0.000 1.298 63 L HN 0.700 nan 8.230 nan 0.000 0.420 64 G N 1.686 110.819 108.800 0.556 0.000 2.367 64 G HA2 0.593 4.554 3.960 0.002 0.000 0.314 64 G HA3 0.593 4.554 3.960 0.002 0.000 0.314 64 G C -1.460 173.739 174.900 0.498 0.000 1.130 64 G CA -0.333 45.174 45.100 0.677 0.000 0.864 64 G HN 0.384 nan 8.290 nan 0.000 0.486 65 L N 1.772 123.241 121.223 0.409 0.000 2.372 65 L HA 0.366 4.707 4.340 0.002 0.000 0.273 65 L C -0.231 176.599 176.870 -0.066 0.000 0.989 65 L CA -0.766 54.142 54.840 0.114 0.000 0.841 65 L CB 1.368 43.429 42.059 0.004 0.000 1.225 65 L HN 0.705 nan 8.230 nan 0.000 0.414 66 H N 4.043 122.908 119.070 -0.341 0.000 3.067 66 H HA 0.237 4.794 4.556 0.002 0.000 0.265 66 H C -0.605 174.492 175.328 -0.385 0.000 1.234 66 H CA 0.105 55.744 56.048 -0.683 0.000 1.452 66 H CB 0.523 29.964 29.762 -0.536 0.000 1.527 66 H HN 0.724 nan 8.280 nan 0.000 0.486 67 T N 2.606 116.876 114.554 -0.474 0.000 3.145 67 T HA 0.246 4.596 4.350 0.002 0.000 0.348 67 T C 0.141 174.649 174.700 -0.318 0.000 1.299 67 T CA -0.827 61.112 62.100 -0.269 0.000 1.037 67 T CB 0.057 68.878 68.868 -0.078 0.000 1.122 67 T HN 0.156 nan 8.240 nan 0.000 0.600 68 V N 5.742 125.388 119.914 -0.446 0.000 2.389 68 V HA 0.309 4.430 4.120 0.002 0.000 0.264 68 V C 0.540 176.424 176.094 -0.350 0.000 1.049 68 V CA -0.569 61.405 62.300 -0.544 0.000 0.932 68 V CB -0.694 30.796 31.823 -0.555 0.000 1.011 68 V HN 0.948 nan 8.190 nan 0.000 0.475 69 F N 2.122 121.851 119.950 -0.368 0.000 2.706 69 F HA 0.548 5.076 4.527 0.002 0.000 0.313 69 F C 0.490 176.100 175.800 -0.316 0.000 1.096 69 F CA -0.614 57.254 58.000 -0.220 0.000 1.219 69 F CB 0.188 39.119 39.000 -0.114 0.000 1.051 69 F HN 0.515 nan 8.300 nan 0.000 0.568 70 E N -1.304 118.353 120.200 -0.904 0.000 2.430 70 E HA 0.232 4.583 4.350 0.002 0.000 0.279 70 E C -0.805 175.403 176.600 -0.652 0.000 1.003 70 E CA -0.996 54.999 56.400 -0.675 0.000 0.801 70 E CB 0.457 29.777 29.700 -0.634 0.000 1.313 70 E HN 0.149 nan 8.360 nan 0.000 0.459 71 H N 0.385 119.318 119.070 -0.229 0.000 2.626 71 H HA -0.151 4.406 4.556 0.001 0.000 0.317 71 H C 0.366 175.593 175.328 -0.169 0.000 1.140 71 H CA 1.266 57.224 56.048 -0.149 0.000 1.134 71 H CB -2.019 27.643 29.762 -0.165 0.000 1.486 71 H HN 0.647 nan 8.280 nan 0.000 0.417 72 H N 1.112 120.161 119.070 -0.035 0.000 2.390 72 H HA -0.130 4.427 4.556 0.001 0.000 0.298 72 H C 2.218 177.535 175.328 -0.018 0.000 1.106 72 H CA 1.787 57.804 56.048 -0.050 0.000 1.297 72 H CB 0.307 30.037 29.762 -0.053 0.000 1.375 72 H HN 0.631 nan 8.280 nan 0.000 0.509 73 E N 1.454 121.725 120.200 0.118 0.000 2.338 73 E HA 0.013 4.363 4.350 0.002 0.000 0.197 73 E C 1.028 177.652 176.600 0.041 0.000 1.007 73 E CA 0.737 57.179 56.400 0.070 0.000 0.849 73 E CB -0.190 29.547 29.700 0.061 0.000 0.774 73 E HN 0.411 nan 8.360 nan 0.000 0.506 77 P HA 0.019 nan 4.420 nan 0.000 0.217 77 P C 1.627 179.032 177.300 0.175 0.000 1.148 77 P CA 0.578 63.825 63.100 0.245 0.000 0.828 77 P CB -0.029 31.852 31.700 0.302 0.000 0.783 78 I N -0.969 119.673 120.570 0.121 0.000 2.208 78 I HA -0.273 3.898 4.170 0.002 0.000 0.245 78 I C 1.944 178.072 176.117 0.018 0.000 1.097 78 I CA 1.641 62.984 61.300 0.073 0.000 1.363 78 I CB -0.235 37.801 38.000 0.060 0.000 1.051 78 I HN -0.124 nan 8.210 nan 0.000 0.413 79 S N 0.262 115.972 115.700 0.016 0.000 2.368 79 S HA -0.137 4.334 4.470 0.002 0.000 0.224 79 S C 1.798 176.381 174.600 -0.028 0.000 1.029 79 S CA 1.333 59.537 58.200 0.006 0.000 0.988 79 S CB -0.458 62.748 63.200 0.010 0.000 0.838 79 S HN 0.429 nan 8.310 nan 0.000 0.462 80 L N 2.371 123.527 121.223 -0.111 0.000 2.017 80 L HA -0.054 4.287 4.340 0.002 0.000 0.208 80 L C 2.184 178.851 176.870 -0.339 0.000 1.073 80 L CA 1.877 56.561 54.840 -0.260 0.000 0.745 80 L CB -0.567 41.261 42.059 -0.385 0.000 0.894 80 L HN 0.144 nan 8.230 nan 0.000 0.432 81 K N -0.715 119.363 120.400 -0.537 0.000 2.044 81 K HA -0.241 4.080 4.320 0.002 0.000 0.210 81 K C 1.952 178.452 176.600 -0.168 0.000 1.049 81 K CA 1.670 57.628 56.287 -0.548 0.000 0.927 81 K CB -0.298 32.036 32.500 -0.275 0.000 0.713 81 K HN 0.493 nan 8.250 nan 0.000 0.443 82 A N 0.538 123.324 122.820 -0.057 0.000 1.930 82 A HA -0.147 4.174 4.320 0.002 0.000 0.217 82 A C 1.980 179.632 177.584 0.113 0.000 1.175 82 A CA 1.276 53.329 52.037 0.026 0.000 0.627 82 A CB -0.741 18.277 19.000 0.030 0.000 0.815 82 A HN 0.536 nan 8.150 nan 0.000 0.443 83 F N 0.783 120.718 119.950 -0.026 0.000 2.102 83 F HA -0.146 4.381 4.527 0.001 0.000 0.298 83 F C 1.852 177.688 175.800 0.059 0.000 1.105 83 F CA 1.813 59.843 58.000 0.050 0.000 1.239 83 F CB -0.257 38.718 39.000 -0.042 0.000 0.991 83 F HN 0.141 nan 8.300 nan 0.000 0.474 84 L N -0.390 120.845 121.223 0.021 0.000 2.046 84 L HA -0.266 4.075 4.340 0.002 0.000 0.208 84 L C 2.738 179.533 176.870 -0.124 0.000 1.077 84 L CA 1.697 56.464 54.840 -0.122 0.000 0.747 84 L CB -1.262 40.733 42.059 -0.106 0.000 0.896 84 L HN 0.332 nan 8.230 nan 0.000 0.432 85 H N 0.499 119.488 119.070 -0.135 0.000 2.293 85 H HA -0.150 4.407 4.556 0.001 0.000 0.300 85 H C 2.040 177.283 175.328 -0.142 0.000 1.082 85 H CA 1.627 57.608 56.048 -0.112 0.000 1.308 85 H CB 0.359 30.075 29.762 -0.077 0.000 1.375 85 H HN 0.285 nan 8.280 nan 0.000 0.495 86 E N 0.310 120.468 120.200 -0.071 0.000 2.150 86 E HA -0.148 4.203 4.350 0.002 0.000 0.193 86 E C 1.648 177.993 176.600 -0.425 0.000 0.985 86 E CA 0.759 57.034 56.400 -0.208 0.000 0.814 86 E CB -0.297 29.318 29.700 -0.142 0.000 0.752 86 E HN 0.611 nan 8.360 nan 0.000 0.466 87 Y N 0.246 120.272 120.300 -0.455 0.000 2.466 87 Y HA 0.166 4.717 4.550 0.001 0.000 0.272 87 Y C 0.303 175.983 175.900 -0.367 0.000 1.169 87 Y CA -0.032 57.785 58.100 -0.471 0.000 1.285 87 Y CB 0.114 38.122 38.460 -0.754 0.000 1.078 87 Y HN -0.111 nan 8.280 nan 0.000 0.523 88 R N 0.308 120.658 120.500 -0.249 0.000 3.416 88 R HA -0.208 4.133 4.340 0.002 0.000 0.263 88 R C -0.916 175.264 176.300 -0.200 0.000 1.053 88 R CA 0.461 56.426 56.100 -0.225 0.000 0.705 88 R CB -2.568 27.614 30.300 -0.197 0.000 1.124 88 R HN 0.304 nan 8.270 nan 0.000 0.444 89 I N 1.225 121.644 120.570 -0.253 0.000 2.337 89 I HA 0.054 4.225 4.170 0.002 0.000 0.291 89 I C 1.337 177.247 176.117 -0.345 0.000 1.046 89 I CA -0.069 61.005 61.300 -0.376 0.000 1.324 89 I CB 1.004 38.709 38.000 -0.491 0.000 1.409 89 I HN 0.064 nan 8.210 nan 0.000 0.494 90 K N 5.796 126.015 120.400 -0.302 0.000 2.360 90 K HA 0.168 4.489 4.320 0.002 0.000 0.196 90 K C 0.184 176.761 176.600 -0.038 0.000 1.049 90 K CA 0.161 56.373 56.287 -0.124 0.000 1.049 90 K CB 0.113 32.594 32.500 -0.032 0.000 0.881 90 K HN 0.492 nan 8.250 nan 0.000 0.542 91 F N 2.234 122.228 119.950 0.074 0.000 2.403 91 F HA 0.473 5.001 4.527 0.002 0.000 0.320 91 F C -2.466 173.432 175.800 0.162 0.000 1.176 91 F CA -3.620 54.438 58.000 0.096 0.000 1.206 91 F CB -0.951 38.099 39.000 0.084 0.000 1.235 91 F HN -0.267 nan 8.300 nan 0.000 0.565 92 P HA 0.238 nan 4.420 nan 0.000 0.271 92 P C -1.030 176.708 177.300 0.731 0.000 1.216 92 P CA -0.141 63.248 63.100 0.482 0.000 0.771 92 P CB 1.200 33.042 31.700 0.237 0.000 0.864 93 V N 3.389 123.733 119.914 0.717 0.000 2.577 93 V HA 0.641 4.762 4.120 0.002 0.000 0.303 93 V C 0.510 176.833 176.094 0.380 0.000 1.042 93 V CA -0.507 62.152 62.300 0.597 0.000 0.872 93 V CB 1.992 34.115 31.823 0.501 0.000 0.998 93 V HN 0.691 nan 8.190 nan 0.000 0.423 94 G N 2.993 111.727 108.800 -0.110 0.000 2.379 94 G HA2 0.577 4.538 3.960 0.002 0.000 0.327 94 G HA3 0.577 4.538 3.960 0.002 0.000 0.327 94 G C -0.788 173.927 174.900 -0.309 0.000 1.145 94 G CA -0.534 44.091 45.100 -0.793 0.000 0.905 94 G HN 0.535 nan 8.290 nan 0.000 0.466 95 V N 2.814 122.576 119.914 -0.253 0.000 2.455 95 V HA 0.084 4.205 4.120 0.002 0.000 0.273 95 V C 0.282 176.276 176.094 -0.165 0.000 1.045 95 V CA -0.619 61.630 62.300 -0.084 0.000 0.976 95 V CB 1.107 32.937 31.823 0.011 0.000 0.993 95 V HN 0.747 nan 8.190 nan 0.000 0.475 96 D N 4.210 124.527 120.400 -0.138 0.000 2.414 96 D HA 0.097 4.738 4.640 0.002 0.000 0.242 96 D C 0.288 176.541 176.300 -0.080 0.000 1.129 96 D CA 0.120 54.048 54.000 -0.120 0.000 0.885 96 D CB 0.758 41.493 40.800 -0.109 0.000 1.198 96 D HN 0.594 nan 8.370 nan 0.000 0.437 97 Q N 3.330 123.093 119.800 -0.062 0.000 2.392 97 Q HA 0.226 4.567 4.340 0.002 0.000 0.262 97 Q C -1.864 174.124 176.000 -0.020 0.000 1.003 97 Q CA -1.427 54.353 55.803 -0.038 0.000 0.888 97 Q CB 0.545 29.265 28.738 -0.029 0.000 1.260 97 Q HN 0.375 nan 8.270 nan 0.000 0.435 98 P HA -0.011 nan 4.420 nan 0.000 0.271 98 P C -0.362 176.930 177.300 -0.013 0.000 1.216 98 P CA 0.148 63.243 63.100 -0.009 0.000 0.771 98 P CB 0.661 32.348 31.700 -0.021 0.000 0.864 99 G N 2.174 110.969 108.800 -0.008 0.000 2.537 99 G HA2 0.113 4.074 3.960 0.002 0.000 0.297 99 G HA3 0.113 4.074 3.960 0.002 0.000 0.297 99 G C 0.593 175.479 174.900 -0.024 0.000 1.310 99 G CA -0.431 44.663 45.100 -0.010 0.000 1.027 99 G HN 0.316 nan 8.290 nan 0.000 0.505 100 D N -0.166 120.222 120.400 -0.021 0.000 2.104 100 D HA -0.046 4.595 4.640 0.002 0.000 0.194 100 D C 1.696 177.976 176.300 -0.033 0.000 0.994 100 D CA 1.649 55.634 54.000 -0.026 0.000 0.830 100 D CB -0.105 40.683 40.800 -0.021 0.000 0.959 100 D HN 0.387 nan 8.370 nan 0.000 0.452 101 G N -0.238 108.546 108.800 -0.026 0.000 2.940 101 G HA2 0.551 4.512 3.960 0.002 0.000 0.164 101 G HA3 0.551 4.512 3.960 0.002 0.000 0.164 101 G C -0.217 174.669 174.900 -0.023 0.000 1.326 101 G CA 0.213 45.296 45.100 -0.028 0.000 1.020 101 G HN 0.304 nan 8.290 nan 0.000 0.586 105 R N -0.478 120.024 120.500 0.004 0.000 2.073 105 R HA 0.049 4.390 4.340 0.002 0.000 0.234 105 R C 0.836 177.158 176.300 0.036 0.000 1.134 105 R CA 1.616 57.723 56.100 0.012 0.000 0.952 105 R CB -0.598 29.706 30.300 0.006 0.000 0.850 105 R HN 0.589 nan 8.270 nan 0.000 0.433 109 A N -0.698 122.151 122.820 0.049 0.000 1.948 109 A HA -0.079 4.242 4.320 0.002 0.000 0.220 109 A C 1.683 179.241 177.584 -0.044 0.000 1.177 109 A CA 2.100 54.139 52.037 0.004 0.000 0.636 109 A CB -0.780 18.230 19.000 0.016 0.000 0.815 109 A HN 0.789 nan 8.150 nan 0.000 0.449 110 Y N -0.094 120.192 120.300 -0.024 0.000 2.490 110 Y HA 0.169 4.720 4.550 0.001 0.000 0.281 110 Y C 0.786 176.718 175.900 0.054 0.000 1.174 110 Y CA 0.336 58.428 58.100 -0.013 0.000 1.295 110 Y CB -0.301 38.110 38.460 -0.080 0.000 1.062 110 Y HN 0.470 nan 8.280 nan 0.000 0.522 114 G N 0.074 108.297 108.800 -0.961 0.000 2.323 114 G HA2 0.289 4.250 3.960 0.002 0.000 0.291 114 G HA3 0.289 4.250 3.960 0.002 0.000 0.291 114 G C -1.390 173.505 174.900 -0.009 0.000 1.278 114 G CA 0.136 44.911 45.100 -0.542 0.000 0.860 114 G HN 0.132 nan 8.290 nan 0.000 0.504 115 T N -0.613 114.198 114.554 0.430 0.000 2.907 115 T HA 0.833 5.184 4.350 0.002 0.000 0.292 115 T C -2.997 171.983 174.700 0.466 0.000 1.043 115 T CA -1.575 60.792 62.100 0.445 0.000 1.003 115 T CB 2.524 71.615 68.868 0.371 0.000 1.084 115 T HN 0.556 nan 8.240 nan 0.000 0.483 116 P HA 0.437 nan 4.420 nan 0.000 0.275 116 P C -0.804 176.733 177.300 0.394 0.000 1.227 116 P CA -0.332 62.968 63.100 0.334 0.000 0.781 116 P CB 0.859 32.712 31.700 0.255 0.000 0.906 117 S N 1.637 117.535 115.700 0.330 0.000 2.542 117 S HA 0.615 5.086 4.470 0.002 0.000 0.293 117 S C -0.658 174.068 174.600 0.210 0.000 1.089 117 S CA -0.649 57.747 58.200 0.326 0.000 0.961 117 S CB 1.222 64.586 63.200 0.273 0.000 1.062 117 S HN 0.471 nan 8.310 nan 0.000 0.483 118 L N 3.878 125.235 121.223 0.222 0.000 2.376 118 L HA 0.612 4.953 4.340 0.002 0.000 0.275 118 L C -1.745 175.190 176.870 0.108 0.000 0.987 118 L CA -0.658 54.273 54.840 0.152 0.000 0.828 118 L CB 0.751 42.920 42.059 0.183 0.000 1.249 118 L HN 0.440 nan 8.230 nan 0.000 0.409 119 L N 6.096 127.309 121.223 -0.015 0.000 2.334 119 L HA 0.551 4.892 4.340 0.002 0.000 0.276 119 L C -0.586 176.276 176.870 -0.013 0.000 1.014 119 L CA -0.567 54.230 54.840 -0.071 0.000 0.815 119 L CB 1.698 43.625 42.059 -0.219 0.000 1.268 119 L HN 0.620 nan 8.230 nan 0.000 0.428 120 L N 4.318 125.548 121.223 0.013 0.000 2.325 120 L HA 0.572 4.912 4.340 0.002 0.000 0.281 120 L C -0.469 176.412 176.870 0.017 0.000 1.004 120 L CA -0.392 54.455 54.840 0.012 0.000 0.823 120 L CB 2.296 44.371 42.059 0.027 0.000 1.236 120 L HN 0.458 nan 8.230 nan 0.000 0.415 121 I N 2.324 122.901 120.570 0.012 0.000 2.404 121 I HA 0.230 4.401 4.170 0.002 0.000 0.293 121 I C -0.182 175.937 176.117 0.004 0.000 0.992 121 I CA -0.734 60.581 61.300 0.026 0.000 1.149 121 I CB 1.865 39.895 38.000 0.049 0.000 1.315 121 I HN 0.577 nan 8.210 nan 0.000 0.446 122 D N 5.061 125.465 120.400 0.006 0.000 2.411 122 D HA 0.130 4.770 4.640 0.002 0.000 0.251 122 D C 0.631 176.930 176.300 -0.003 0.000 1.201 122 D CA -0.456 53.541 54.000 -0.004 0.000 0.996 122 D CB 0.749 41.548 40.800 -0.002 0.000 1.101 122 D HN 0.373 nan 8.370 nan 0.000 0.504 123 K N -0.453 119.943 120.400 -0.007 0.000 2.281 123 K HA -0.089 4.232 4.320 0.002 0.000 0.203 123 K C 1.624 178.225 176.600 0.001 0.000 1.046 123 K CA 1.371 57.656 56.287 -0.004 0.000 0.938 123 K CB -0.232 32.265 32.500 -0.005 0.000 0.737 123 K HN 0.501 nan 8.250 nan 0.000 0.458 124 A N 0.141 122.963 122.820 0.003 0.000 2.238 124 A HA 0.241 4.562 4.320 0.002 0.000 0.210 124 A C 1.416 179.005 177.584 0.009 0.000 1.179 124 A CA 0.717 52.757 52.037 0.005 0.000 0.827 124 A CB -0.010 18.992 19.000 0.003 0.000 0.856 124 A HN 0.376 nan 8.150 nan 0.000 0.488 125 G N -0.437 108.370 108.800 0.013 0.000 2.141 125 G HA2 -0.164 3.797 3.960 0.002 0.000 0.231 125 G HA3 -0.164 3.797 3.960 0.002 0.000 0.231 125 G C -0.537 174.376 174.900 0.023 0.000 0.984 125 G CA 0.096 45.210 45.100 0.022 0.000 0.660 125 G HN 0.442 nan 8.290 nan 0.000 0.525 126 D N 0.150 120.560 120.400 0.016 0.000 2.210 126 D HA 0.463 5.104 4.640 0.002 0.000 0.249 126 D C 0.521 176.836 176.300 0.027 0.000 1.062 126 D CA -0.505 53.502 54.000 0.013 0.000 0.891 126 D CB 1.855 42.658 40.800 0.005 0.000 1.186 126 D HN 0.199 nan 8.370 nan 0.000 0.432 127 L N 3.015 124.258 121.223 0.032 0.000 2.410 127 L HA 0.091 4.432 4.340 0.002 0.000 0.273 127 L C 1.032 177.923 176.870 0.036 0.000 1.144 127 L CA 0.536 55.410 54.840 0.058 0.000 0.863 127 L CB 0.246 42.350 42.059 0.074 0.000 1.140 127 L HN 0.259 nan 8.230 nan 0.000 0.463 128 R N 3.909 124.428 120.500 0.031 0.000 2.394 128 R HA 0.526 4.867 4.340 0.002 0.000 0.220 128 R C -0.407 175.898 176.300 0.008 0.000 0.887 128 R CA 0.505 56.616 56.100 0.018 0.000 1.034 128 R CB 0.348 30.656 30.300 0.014 0.000 1.179 128 R HN 0.653 nan 8.270 nan 0.000 0.561 129 A N 0.041 122.861 122.820 0.001 0.000 2.594 129 A HA 0.597 4.918 4.320 0.002 0.000 0.295 129 A C -1.733 175.810 177.584 -0.069 0.000 1.071 129 A CA -0.563 51.424 52.037 -0.084 0.000 0.685 129 A CB 1.476 20.437 19.000 -0.065 0.000 1.285 129 A HN 0.334 nan 8.150 nan 0.000 0.405 130 H N 1.691 120.551 119.070 -0.351 0.000 3.277 130 H HA 0.425 4.982 4.556 0.002 0.000 0.329 130 H C -1.491 173.691 175.328 -0.244 0.000 1.034 130 H CA -0.520 55.422 56.048 -0.176 0.000 1.530 130 H CB 0.570 30.304 29.762 -0.047 0.000 1.837 130 H HN 0.777 nan 8.280 nan 0.000 0.493 131 H N 4.676 123.962 119.070 0.360 0.000 2.469 131 H HA 0.143 4.700 4.556 0.001 0.000 0.342 131 H C -1.143 174.396 175.328 0.350 0.000 1.115 131 H CA -0.610 55.587 56.048 0.249 0.000 1.204 131 H CB 1.914 31.765 29.762 0.149 0.000 1.492 131 H HN 0.388 nan 8.280 nan 0.000 0.499 132 F N 2.023 122.092 119.950 0.199 0.000 2.426 132 F HA 0.466 4.994 4.527 0.001 0.000 0.348 132 F C 0.682 176.547 175.800 0.108 0.000 1.124 132 F CA 0.292 58.374 58.000 0.138 0.000 1.008 132 F CB 0.398 39.430 39.000 0.054 0.000 1.139 132 F HN 0.898 nan 8.300 nan 0.000 0.452 133 G N 5.402 114.159 108.800 -0.070 0.000 2.481 133 G HA2 -0.201 3.759 3.960 0.002 0.000 0.230 133 G HA3 -0.201 3.759 3.960 0.002 0.000 0.230 133 G C -0.983 173.862 174.900 -0.092 0.000 1.210 133 G CA -0.351 44.592 45.100 -0.262 0.000 0.936 133 G HN 0.653 nan 8.290 nan 0.000 0.583 134 D N 0.914 121.229 120.400 -0.143 0.000 2.425 134 D HA 0.450 5.091 4.640 0.002 0.000 0.247 134 D C 0.343 176.588 176.300 -0.092 0.000 1.147 134 D CA 0.451 54.376 54.000 -0.124 0.000 0.879 134 D CB 1.422 42.124 40.800 -0.162 0.000 1.179 134 D HN 0.545 nan 8.370 nan 0.000 0.456 135 V N 1.679 121.539 119.914 -0.090 0.000 2.588 135 V HA 0.201 4.322 4.120 0.002 0.000 0.304 135 V C 0.360 176.386 176.094 -0.112 0.000 1.042 135 V CA -1.017 61.195 62.300 -0.146 0.000 0.877 135 V CB 1.915 33.627 31.823 -0.184 0.000 0.996 135 V HN 0.541 nan 8.190 nan 0.000 0.425 136 S N 2.788 118.418 115.700 -0.117 0.000 2.516 136 S HA 0.104 4.575 4.470 0.002 0.000 0.282 136 S C 1.056 175.623 174.600 -0.055 0.000 1.286 136 S CA -0.069 58.089 58.200 -0.070 0.000 1.066 136 S CB 0.498 63.663 63.200 -0.058 0.000 0.884 136 S HN 0.801 nan 8.310 nan 0.000 0.491 137 E N 3.730 123.917 120.200 -0.023 0.000 2.110 137 E HA -0.125 4.226 4.350 0.002 0.000 0.193 137 E C 1.762 178.372 176.600 0.017 0.000 0.988 137 E CA 1.294 57.697 56.400 0.004 0.000 0.804 137 E CB -0.174 29.537 29.700 0.017 0.000 0.745 137 E HN 0.737 nan 8.360 nan 0.000 0.458 138 L N 0.494 121.722 121.223 0.008 0.000 1.990 138 L HA -0.252 4.089 4.340 0.002 0.000 0.213 138 L C 2.415 179.296 176.870 0.019 0.000 1.072 138 L CA 1.248 56.097 54.840 0.016 0.000 0.755 138 L CB -0.410 41.654 42.059 0.008 0.000 0.889 138 L HN 0.193 nan 8.230 nan 0.000 0.432 139 L N -1.151 120.071 121.223 -0.001 0.000 2.217 139 L HA -0.182 4.159 4.340 0.002 0.000 0.211 139 L C 2.426 179.298 176.870 0.003 0.000 1.107 139 L CA 0.277 55.118 54.840 0.001 0.000 0.783 139 L CB -0.350 41.703 42.059 -0.010 0.000 0.919 139 L HN 0.247 nan 8.230 nan 0.000 0.442 140 L N 0.315 121.527 121.223 -0.019 0.000 2.027 140 L HA -0.012 4.329 4.340 0.002 0.000 0.206 140 L C 2.408 179.306 176.870 0.047 0.000 1.074 140 L CA 2.056 56.895 54.840 -0.002 0.000 0.745 140 L CB -1.099 40.947 42.059 -0.021 0.000 0.898 140 L HN 0.111 nan 8.230 nan 0.000 0.433 141 G N -0.953 107.904 108.800 0.095 0.000 2.440 141 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 141 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 141 G C 1.607 176.581 174.900 0.124 0.000 1.154 141 G CA 0.940 46.149 45.100 0.183 0.000 0.767 141 G HN 0.644 nan 8.290 nan 0.000 0.552 142 A N 0.870 123.737 122.820 0.077 0.000 1.877 142 A HA -0.051 4.270 4.320 0.002 0.000 0.216 142 A C 2.180 179.789 177.584 0.042 0.000 1.186 142 A CA 1.983 54.054 52.037 0.058 0.000 0.620 142 A CB -0.433 18.593 19.000 0.044 0.000 0.822 142 A HN 0.469 nan 8.150 nan 0.000 0.443 143 E N -0.424 119.799 120.200 0.039 0.000 2.051 143 E HA -0.155 4.196 4.350 0.002 0.000 0.192 143 E C 1.914 178.506 176.600 -0.013 0.000 0.991 143 E CA 1.274 57.693 56.400 0.032 0.000 0.799 143 E CB -0.308 29.434 29.700 0.070 0.000 0.748 143 E HN 0.699 nan 8.360 nan 0.000 0.449 144 I N 1.175 121.709 120.570 -0.060 0.000 2.226 144 I HA -0.272 3.899 4.170 0.002 0.000 0.245 144 I C 2.541 178.569 176.117 -0.147 0.000 1.100 144 I CA 0.974 62.159 61.300 -0.192 0.000 1.374 144 I CB -0.273 37.453 38.000 -0.457 0.000 1.057 144 I HN 0.082 nan 8.210 nan 0.000 0.413 145 A N 0.255 123.053 122.820 -0.038 0.000 1.902 145 A HA -0.200 4.121 4.320 0.002 0.000 0.217 145 A C 2.379 179.970 177.584 0.011 0.000 1.181 145 A CA 2.369 54.423 52.037 0.029 0.000 0.623 145 A CB -1.104 17.949 19.000 0.088 0.000 0.818 145 A HN 0.378 nan 8.150 nan 0.000 0.443 146 T N 0.714 115.273 114.554 0.008 0.000 2.720 146 T HA -0.140 4.211 4.350 0.002 0.000 0.268 146 T C 1.756 176.454 174.700 -0.003 0.000 1.037 146 T CA 1.668 63.773 62.100 0.008 0.000 1.144 146 T CB -0.406 68.470 68.868 0.013 0.000 0.864 146 T HN 0.403 nan 8.240 nan 0.000 0.444 147 L N 0.126 121.337 121.223 -0.021 0.000 2.156 147 L HA 0.090 4.430 4.340 0.002 0.000 0.208 147 L C 2.444 179.296 176.870 -0.030 0.000 1.095 147 L CA 0.760 55.584 54.840 -0.027 0.000 0.770 147 L CB -0.556 41.479 42.059 -0.040 0.000 0.914 147 L HN 0.236 nan 8.230 nan 0.000 0.439 148 L N -0.066 121.133 121.223 -0.041 0.000 2.141 148 L HA -0.086 4.255 4.340 0.002 0.000 0.209 148 L C 2.408 179.278 176.870 0.001 0.000 1.094 148 L CA 1.133 55.959 54.840 -0.024 0.000 0.763 148 L CB -0.769 41.280 42.059 -0.018 0.000 0.908 148 L HN 0.319 nan 8.230 nan 0.000 0.437 149 G N -0.701 108.103 108.800 0.006 0.000 2.848 149 G HA2 -0.059 3.902 3.960 0.002 0.000 0.208 149 G HA3 -0.059 3.902 3.960 0.002 0.000 0.208 149 G C 0.461 175.366 174.900 0.008 0.000 1.152 149 G CA -0.138 44.969 45.100 0.013 0.000 0.789 149 G HN 0.328 nan 8.290 nan 0.000 0.531 150 E N 0.070 120.272 120.200 0.003 0.000 2.277 150 E HA 0.521 4.872 4.350 0.002 0.000 0.274 150 E C 0.126 176.727 176.600 0.003 0.000 1.022 150 E CA -0.739 55.663 56.400 0.003 0.000 0.853 150 E CB 1.473 31.173 29.700 0.000 0.000 1.086 150 E HN 0.144 nan 8.360 nan 0.000 0.397 151 A N 2.009 124.831 122.820 0.004 0.000 2.511 151 A HA 0.366 4.687 4.320 0.002 0.000 0.242 151 A C 0.256 177.842 177.584 0.003 0.000 1.069 151 A CA 0.022 52.061 52.037 0.004 0.000 0.763 151 A CB 0.154 19.156 19.000 0.004 0.000 1.001 151 A HN 0.672 nan 8.150 nan 0.000 0.498 152 A N 4.282 127.104 122.820 0.003 0.000 2.520 152 A HA 0.487 4.807 4.320 0.002 0.000 0.235 152 A C -0.954 176.631 177.584 0.002 0.000 1.065 152 A CA -0.589 51.450 52.037 0.002 0.000 0.764 152 A CB -0.729 18.273 19.000 0.003 0.000 1.002 152 A HN 0.837 nan 8.150 nan 0.000 0.502 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.101 63.100 0.002 0.000 0.800 153 P CB 0.000 31.701 31.700 0.002 0.000 0.726