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 2x2c_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 V N 2.886 122.820 119.914 0.033 0.000 2.569 2 V HA 0.518 4.639 4.120 0.000 0.000 0.301 2 V C -0.623 175.499 176.094 0.046 0.000 1.044 2 V CA -1.123 61.199 62.300 0.038 0.000 0.874 2 V CB 1.885 33.726 31.823 0.030 0.000 1.002 2 V HN 0.832 nan 8.190 nan 0.000 0.424 3 N N 5.664 124.400 118.700 0.061 0.000 2.447 3 N HA 0.192 4.932 4.740 0.000 0.000 0.263 3 N C -2.315 173.221 175.510 0.044 0.000 1.226 3 N CA -0.932 52.158 53.050 0.066 0.000 0.906 3 N CB 0.744 39.291 38.487 0.101 0.000 1.060 3 N HN 0.421 nan 8.380 nan 0.000 0.468 4 P HA 0.061 nan 4.420 nan 0.000 0.270 4 P C -0.502 176.820 177.300 0.036 0.000 1.227 4 P CA 0.038 63.162 63.100 0.041 0.000 0.788 4 P CB 0.512 32.240 31.700 0.046 0.000 0.926 5 T N 0.377 114.964 114.554 0.055 0.000 2.841 5 T HA 0.467 4.817 4.350 0.000 0.000 0.285 5 T C -0.199 174.574 174.700 0.121 0.000 0.991 5 T CA -0.509 61.633 62.100 0.070 0.000 0.966 5 T CB 0.936 69.838 68.868 0.057 0.000 0.962 5 T HN 0.374 nan 8.240 nan 0.000 0.438 6 V N 1.889 121.899 119.914 0.160 0.000 2.994 6 V HA 1.002 5.122 4.120 0.000 0.000 0.318 6 V C -1.018 175.222 176.094 0.242 0.000 1.085 6 V CA -1.233 61.173 62.300 0.178 0.000 0.998 6 V CB 1.548 33.432 31.823 0.101 0.000 1.063 6 V HN 0.785 nan 8.190 nan 0.000 0.447 7 F N 0.958 120.976 119.950 0.114 0.000 2.563 7 F HA 0.922 5.449 4.527 0.000 0.000 0.316 7 F C -1.739 174.236 175.800 0.290 0.000 1.076 7 F CA -1.390 56.667 58.000 0.095 0.000 0.921 7 F CB 1.797 40.837 39.000 0.066 0.000 1.209 7 F HN 0.445 nan 8.300 nan 0.000 0.462 8 F N 1.320 121.417 119.950 0.245 0.000 2.520 8 F HA 0.414 4.941 4.527 0.001 0.000 0.322 8 F C -0.619 175.368 175.800 0.312 0.000 1.103 8 F CA -1.522 56.590 58.000 0.187 0.000 0.926 8 F CB 1.755 40.947 39.000 0.320 0.000 1.154 8 F HN 0.448 nan 8.300 nan 0.000 0.453 9 D N 3.727 124.407 120.400 0.466 0.000 2.392 9 D HA 0.317 4.958 4.640 0.000 0.000 0.228 9 D C -0.062 176.378 176.300 0.234 0.000 1.074 9 D CA -0.065 54.138 54.000 0.338 0.000 0.838 9 D CB 1.376 42.369 40.800 0.323 0.000 1.067 9 D HN 0.106 nan 8.370 nan 0.000 0.511 10 I N 1.806 122.502 120.570 0.209 0.000 2.365 10 I HA 0.440 4.610 4.170 0.000 0.000 0.291 10 I C 0.578 176.762 176.117 0.112 0.000 1.004 10 I CA -0.733 60.670 61.300 0.172 0.000 1.311 10 I CB 1.019 39.117 38.000 0.164 0.000 1.401 10 I HN 0.234 nan 8.210 nan 0.000 0.491 11 A N 6.622 129.494 122.820 0.086 0.000 2.355 11 A HA 0.757 5.078 4.320 0.000 0.000 0.324 11 A C -0.762 176.822 177.584 0.001 0.000 1.117 11 A CA -0.515 51.548 52.037 0.043 0.000 0.785 11 A CB 1.548 20.569 19.000 0.036 0.000 1.254 11 A HN 0.416 nan 8.150 nan 0.000 0.453 12 V N 2.340 122.226 119.914 -0.046 0.000 2.357 12 V HA 0.302 4.422 4.120 0.000 0.000 0.284 12 V C -0.460 175.551 176.094 -0.139 0.000 1.018 12 V CA -0.404 61.800 62.300 -0.159 0.000 0.841 12 V CB 1.059 32.734 31.823 -0.247 0.000 0.991 12 V HN 0.986 nan 8.190 nan 0.000 0.437 13 D N 4.726 125.040 120.400 -0.143 0.000 2.720 13 D HA -0.204 4.436 4.640 0.000 0.000 0.229 13 D C 1.393 177.663 176.300 -0.050 0.000 1.198 13 D CA 1.816 55.762 54.000 -0.090 0.000 0.639 13 D CB -0.858 39.883 40.800 -0.098 0.000 1.003 13 D HN 1.353 nan 8.370 nan 0.000 0.411 14 G N -0.327 108.455 108.800 -0.031 0.000 2.205 14 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 14 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 14 G C 0.241 175.140 174.900 -0.002 0.000 0.980 14 G CA 0.508 45.602 45.100 -0.011 0.000 0.632 14 G HN 0.480 nan 8.290 nan 0.000 0.533 15 E N 1.855 122.049 120.200 -0.009 0.000 2.146 15 E HA 0.552 4.902 4.350 0.000 0.000 0.282 15 E C -2.233 174.377 176.600 0.017 0.000 0.989 15 E CA -2.221 54.181 56.400 0.004 0.000 0.799 15 E CB 1.176 30.875 29.700 -0.002 0.000 1.088 15 E HN 0.174 nan 8.360 nan 0.000 0.397 16 P HA -0.029 nan 4.420 nan 0.000 0.267 16 P C -0.249 177.078 177.300 0.046 0.000 1.205 16 P CA -0.018 63.109 63.100 0.045 0.000 0.765 16 P CB 0.838 32.566 31.700 0.046 0.000 0.828 17 L N 3.041 124.299 121.223 0.059 0.000 2.347 17 L HA 0.543 4.884 4.340 0.000 0.000 0.196 17 L C 0.957 177.863 176.870 0.060 0.000 1.072 17 L CA 1.750 56.627 54.840 0.063 0.000 0.817 17 L CB -0.374 41.731 42.059 0.078 0.000 1.029 17 L HN 0.644 nan 8.230 nan 0.000 0.478 18 G N -0.914 107.930 108.800 0.074 0.000 2.336 18 G HA2 0.239 4.200 3.960 0.000 0.000 0.286 18 G HA3 0.239 4.200 3.960 0.000 0.000 0.286 18 G C -1.560 173.399 174.900 0.097 0.000 1.269 18 G CA -0.707 44.433 45.100 0.067 0.000 0.873 18 G HN 0.130 nan 8.290 nan 0.000 0.494 19 R N -0.349 120.195 120.500 0.075 0.000 2.445 19 R HA 0.685 5.026 4.340 0.000 0.000 0.308 19 R C -1.005 175.324 176.300 0.047 0.000 0.961 19 R CA -0.460 55.703 56.100 0.105 0.000 0.862 19 R CB 1.798 32.131 30.300 0.054 0.000 1.144 19 R HN 0.422 nan 8.270 nan 0.000 0.447 20 V N 3.474 123.422 119.914 0.056 0.000 2.483 20 V HA 0.487 4.608 4.120 0.000 0.000 0.295 20 V C -0.211 175.658 176.094 -0.377 0.000 1.035 20 V CA -0.634 61.548 62.300 -0.196 0.000 0.896 20 V CB 1.542 33.213 31.823 -0.254 0.000 0.986 20 V HN 0.959 nan 8.190 nan 0.000 0.447 21 S N 3.727 119.120 115.700 -0.512 0.000 2.568 21 S HA 0.893 5.364 4.470 0.000 0.000 0.293 21 S C -1.255 172.952 174.600 -0.655 0.000 1.089 21 S CA -0.595 57.346 58.200 -0.433 0.000 0.945 21 S CB 1.839 64.970 63.200 -0.115 0.000 1.077 21 S HN 0.349 nan 8.310 nan 0.000 0.485 22 F N 0.297 120.162 119.950 -0.142 0.000 2.569 22 F HA 0.514 5.041 4.527 0.000 0.000 0.312 22 F C 0.120 175.793 175.800 -0.212 0.000 1.109 22 F CA -0.749 57.116 58.000 -0.226 0.000 0.919 22 F CB 1.953 40.757 39.000 -0.326 0.000 1.211 22 F HN 0.783 nan 8.300 nan 0.000 0.446 23 E N 3.446 123.588 120.200 -0.096 0.000 2.283 23 E HA 0.496 4.846 4.350 0.000 0.000 0.278 23 E C -1.413 174.910 176.600 -0.461 0.000 1.027 23 E CA -0.442 55.835 56.400 -0.206 0.000 0.843 23 E CB 0.886 30.472 29.700 -0.191 0.000 1.062 23 E HN 0.601 nan 8.360 nan 0.000 0.401 24 L N 4.794 125.829 121.223 -0.312 0.000 2.296 24 L HA 0.318 4.658 4.340 0.000 0.000 0.286 24 L C -0.502 176.242 176.870 -0.211 0.000 1.023 24 L CA -0.911 53.745 54.840 -0.307 0.000 0.812 24 L CB 0.779 42.822 42.059 -0.026 0.000 1.223 24 L HN 0.644 nan 8.230 nan 0.000 0.421 25 F N 2.201 122.177 119.950 0.044 0.000 2.666 25 F HA 0.174 4.701 4.527 0.001 0.000 0.362 25 F C 1.531 177.361 175.800 0.050 0.000 1.190 25 F CA -0.466 57.552 58.000 0.031 0.000 1.328 25 F CB -0.446 38.556 39.000 0.004 0.000 1.682 25 F HN 0.604 nan 8.300 nan 0.000 0.623 26 A N 0.549 123.477 122.820 0.180 0.000 2.076 26 A HA -0.212 4.109 4.320 0.000 0.000 0.220 26 A C 2.034 179.682 177.584 0.107 0.000 1.160 26 A CA 1.777 53.886 52.037 0.121 0.000 0.653 26 A CB -0.503 18.546 19.000 0.081 0.000 0.801 26 A HN 0.543 nan 8.150 nan 0.000 0.455 27 D N -1.291 119.183 120.400 0.123 0.000 2.349 27 D HA -0.037 4.603 4.640 0.000 0.000 0.224 27 D C 1.259 177.595 176.300 0.060 0.000 1.029 27 D CA 0.648 54.694 54.000 0.078 0.000 0.879 27 D CB 0.028 40.868 40.800 0.067 0.000 0.906 27 D HN 0.323 nan 8.370 nan 0.000 0.528 28 K N 0.020 120.472 120.400 0.087 0.000 2.403 28 K HA 0.150 4.470 4.320 0.000 0.000 0.199 28 K C 0.680 177.317 176.600 0.061 0.000 1.199 28 K CA 0.548 56.866 56.287 0.052 0.000 0.924 28 K CB 1.663 34.180 32.500 0.028 0.000 1.137 28 K HN 0.173 nan 8.250 nan 0.000 0.510 29 V N 0.628 120.604 119.914 0.103 0.000 2.462 29 V HA 0.282 4.402 4.120 0.000 0.000 0.257 29 V C -2.244 173.902 176.094 0.087 0.000 0.944 29 V CA -1.460 60.892 62.300 0.086 0.000 0.903 29 V CB 1.346 33.237 31.823 0.114 0.000 1.128 29 V HN -0.147 nan 8.190 nan 0.000 0.486 30 P HA -0.170 nan 4.420 nan 0.000 0.216 30 P C 1.451 178.776 177.300 0.041 0.000 1.150 30 P CA 1.485 64.615 63.100 0.050 0.000 0.837 30 P CB 0.609 32.326 31.700 0.028 0.000 0.786 31 K N -0.354 120.057 120.400 0.019 0.000 2.062 31 K HA -0.063 4.257 4.320 0.000 0.000 0.205 31 K C 1.963 178.606 176.600 0.071 0.000 1.051 31 K CA 1.672 57.954 56.287 -0.008 0.000 0.941 31 K CB -0.446 31.966 32.500 -0.147 0.000 0.719 31 K HN -0.014 nan 8.250 nan 0.000 0.440 32 T N 0.818 115.436 114.554 0.107 0.000 2.737 32 T HA -0.095 4.255 4.350 0.000 0.000 0.265 32 T C 1.918 176.530 174.700 -0.146 0.000 1.038 32 T CA 1.236 63.374 62.100 0.064 0.000 1.144 32 T CB -0.388 68.493 68.868 0.021 0.000 0.866 32 T HN 0.390 nan 8.240 nan 0.000 0.434 33 A N 1.741 124.546 122.820 -0.025 0.000 1.892 33 A HA -0.208 4.112 4.320 0.000 0.000 0.218 33 A C 2.236 179.851 177.584 0.051 0.000 1.188 33 A CA 2.215 54.281 52.037 0.050 0.000 0.631 33 A CB -0.751 18.312 19.000 0.105 0.000 0.822 33 A HN 0.488 nan 8.150 nan 0.000 0.447 34 E N 0.503 120.725 120.200 0.036 0.000 2.077 34 E HA -0.221 4.129 4.350 0.000 0.000 0.193 34 E C 1.801 178.360 176.600 -0.067 0.000 0.989 34 E CA 1.775 58.182 56.400 0.012 0.000 0.800 34 E CB -0.467 29.263 29.700 0.049 0.000 0.746 34 E HN 0.647 nan 8.360 nan 0.000 0.452 35 N N -0.743 117.891 118.700 -0.110 0.000 2.043 35 N HA -0.197 4.543 4.740 0.000 0.000 0.193 35 N C 1.670 177.125 175.510 -0.091 0.000 1.037 35 N CA 1.701 54.604 53.050 -0.244 0.000 0.851 35 N CB -0.623 37.713 38.487 -0.252 0.000 1.027 35 N HN 0.270 nan 8.380 nan 0.000 0.422 36 F N 1.360 121.228 119.950 -0.136 0.000 2.134 36 F HA -0.046 4.481 4.527 0.001 0.000 0.299 36 F C 2.618 178.418 175.800 0.001 0.000 1.097 36 F CA 1.411 59.416 58.000 0.008 0.000 1.264 36 F CB -0.354 38.637 39.000 -0.015 0.000 1.001 36 F HN 0.029 nan 8.300 nan 0.000 0.479 37 R N 0.319 120.878 120.500 0.097 0.000 2.080 37 R HA -0.190 4.150 4.340 0.000 0.000 0.236 37 R C 2.283 178.500 176.300 -0.137 0.000 1.137 37 R CA 1.578 57.678 56.100 -0.001 0.000 0.943 37 R CB -0.745 29.572 30.300 0.028 0.000 0.846 37 R HN 0.377 nan 8.270 nan 0.000 0.431 38 A N 0.689 123.400 122.820 -0.182 0.000 1.968 38 A HA -0.045 4.275 4.320 0.000 0.000 0.217 38 A C 2.179 179.530 177.584 -0.388 0.000 1.169 38 A CA 0.813 52.693 52.037 -0.263 0.000 0.638 38 A CB -0.289 18.545 19.000 -0.276 0.000 0.812 38 A HN 0.335 nan 8.150 nan 0.000 0.446 39 L N -0.607 120.335 121.223 -0.467 0.000 2.156 39 L HA -0.096 4.244 4.340 0.000 0.000 0.208 39 L C 2.674 179.125 176.870 -0.698 0.000 1.095 39 L CA 1.155 55.546 54.840 -0.749 0.000 0.770 39 L CB -0.229 41.171 42.059 -1.099 0.000 0.914 39 L HN 0.303 nan 8.230 nan 0.000 0.439 40 S N -0.783 114.658 115.700 -0.431 0.000 2.387 40 S HA -0.143 4.327 4.470 0.000 0.000 0.226 40 S C 2.062 176.529 174.600 -0.221 0.000 1.026 40 S CA 1.702 59.777 58.200 -0.208 0.000 0.972 40 S CB -0.249 62.837 63.200 -0.189 0.000 0.814 40 S HN 0.620 nan 8.310 nan 0.000 0.477 41 T N -1.334 113.085 114.554 -0.224 0.000 3.023 41 T HA 0.265 4.615 4.350 0.000 0.000 0.266 41 T C 1.658 176.231 174.700 -0.212 0.000 1.093 41 T CA 1.169 63.162 62.100 -0.178 0.000 1.129 41 T CB -0.348 68.438 68.868 -0.136 0.000 0.899 41 T HN 0.581 nan 8.240 nan 0.000 0.491 42 G N 2.041 110.658 108.800 -0.306 0.000 2.179 42 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 42 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 42 G C 0.697 175.390 174.900 -0.345 0.000 0.977 42 G CA 0.633 45.531 45.100 -0.336 0.000 0.641 42 G HN 0.787 nan 8.290 nan 0.000 0.533 43 E N 0.089 120.099 120.200 -0.317 0.000 2.338 43 E HA -0.021 4.329 4.350 0.000 0.000 0.197 43 E C 1.725 178.137 176.600 -0.314 0.000 1.007 43 E CA 0.891 57.136 56.400 -0.258 0.000 0.849 43 E CB -0.119 29.465 29.700 -0.194 0.000 0.774 43 E HN 0.330 nan 8.360 nan 0.000 0.506 44 K N 0.168 120.266 120.400 -0.502 0.000 2.444 44 K HA 0.085 4.406 4.320 0.000 0.000 0.193 44 K C 1.192 177.417 176.600 -0.625 0.000 1.024 44 K CA 0.752 56.674 56.287 -0.609 0.000 1.077 44 K CB 0.752 32.698 32.500 -0.923 0.000 0.833 44 K HN 0.396 nan 8.250 nan 0.000 0.517 45 G N 1.518 110.008 108.800 -0.516 0.000 2.159 45 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 45 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 45 G C -0.009 174.787 174.900 -0.173 0.000 0.986 45 G CA 0.241 45.183 45.100 -0.263 0.000 0.651 45 G HN 0.342 nan 8.290 nan 0.000 0.523 46 F N -2.641 117.169 119.950 -0.234 0.000 2.741 46 F HA 0.850 5.377 4.527 0.000 0.000 0.313 46 F C 0.432 175.825 175.800 -0.677 0.000 1.153 46 F CA -0.630 57.153 58.000 -0.361 0.000 0.931 46 F CB 0.980 39.856 39.000 -0.207 0.000 1.335 46 F HN 1.315 nan 8.300 nan 0.000 0.460 47 G N -0.308 107.905 108.800 -0.979 0.000 2.362 47 G HA2 0.124 4.084 3.960 0.000 0.000 0.288 47 G HA3 0.124 4.084 3.960 0.000 0.000 0.288 47 G C -1.245 173.138 174.900 -0.861 0.000 1.305 47 G CA -0.544 43.841 45.100 -1.193 0.000 0.910 47 G HN 0.708 nan 8.290 nan 0.000 0.518 48 Y N 0.642 120.684 120.300 -0.429 0.000 2.421 48 Y HA 0.098 4.648 4.550 0.000 0.000 0.292 48 Y C 2.070 177.848 175.900 -0.204 0.000 1.136 48 Y CA 1.083 59.038 58.100 -0.242 0.000 1.255 48 Y CB -0.066 38.233 38.460 -0.268 0.000 0.991 48 Y HN 0.473 nan 8.280 nan 0.000 0.552 49 K N 0.287 120.645 120.400 -0.069 0.000 2.447 49 K HA 0.212 4.533 4.320 0.000 0.000 0.281 49 K C 1.204 177.805 176.600 0.001 0.000 1.031 49 K CA 1.004 57.261 56.287 -0.049 0.000 1.019 49 K CB -0.110 32.350 32.500 -0.066 0.000 0.918 49 K HN 0.487 nan 8.250 nan 0.000 0.476 50 G N 2.308 111.119 108.800 0.018 0.000 2.241 50 G HA2 -0.334 3.627 3.960 0.000 0.000 0.244 50 G HA3 -0.334 3.627 3.960 0.000 0.000 0.244 50 G C 0.111 175.068 174.900 0.096 0.000 0.998 50 G CA 0.356 45.487 45.100 0.052 0.000 0.621 50 G HN 0.904 nan 8.290 nan 0.000 0.519 51 S N 0.011 115.780 115.700 0.115 0.000 2.589 51 S HA 0.567 5.038 4.470 0.000 0.000 0.265 51 S C 0.839 175.493 174.600 0.090 0.000 1.342 51 S CA 0.288 58.591 58.200 0.172 0.000 1.005 51 S CB 1.363 64.671 63.200 0.180 0.000 0.909 51 S HN 1.890 nan 8.310 nan 0.000 0.555 52 C N 0.104 119.476 119.300 0.121 0.000 2.595 52 C HA 0.827 5.287 4.460 0.000 0.000 0.338 52 C C -0.616 174.400 174.990 0.044 0.000 1.219 52 C CA -1.353 57.738 59.018 0.122 0.000 1.811 52 C CB -0.243 27.589 27.740 0.153 0.000 2.313 52 C HN 0.739 nan 8.230 nan 0.000 0.499 53 F N 2.460 122.441 119.950 0.052 0.000 2.375 53 F HA 0.323 4.851 4.527 0.000 0.000 0.362 53 F C 1.997 177.805 175.800 0.014 0.000 1.129 53 F CA -0.070 57.931 58.000 0.001 0.000 1.154 53 F CB 0.354 39.357 39.000 0.005 0.000 1.205 53 F HN 0.813 nan 8.300 nan 0.000 0.513 54 H N 2.343 121.470 119.070 0.095 0.000 2.544 54 H HA 0.176 4.732 4.556 0.000 0.000 0.269 54 H C 0.314 175.690 175.328 0.081 0.000 0.970 54 H CA 0.126 56.221 56.048 0.078 0.000 1.219 54 H CB 0.407 30.191 29.762 0.037 0.000 1.421 54 H HN 0.499 nan 8.280 nan 0.000 0.555 55 R N 1.011 121.283 120.500 -0.379 0.000 2.518 55 R HA 0.466 4.806 4.340 0.000 0.000 0.296 55 R C -1.749 174.491 176.300 -0.100 0.000 1.080 55 R CA -0.392 55.580 56.100 -0.213 0.000 0.922 55 R CB 1.120 31.221 30.300 -0.332 0.000 1.184 55 R HN 0.111 nan 8.270 nan 0.000 0.445 56 I N 6.405 126.974 120.570 -0.002 0.000 2.436 56 I HA 0.409 4.579 4.170 0.000 0.000 0.289 56 I C -0.444 175.701 176.117 0.047 0.000 1.010 56 I CA -0.899 60.416 61.300 0.023 0.000 1.098 56 I CB 2.140 40.172 38.000 0.052 0.000 1.266 56 I HN 0.537 nan 8.210 nan 0.000 0.434 57 I N 7.739 128.345 120.570 0.060 0.000 2.411 57 I HA 0.317 4.487 4.170 0.000 0.000 0.284 57 I C -2.419 173.781 176.117 0.138 0.000 1.012 57 I CA -2.044 59.332 61.300 0.126 0.000 1.119 57 I CB 2.065 40.214 38.000 0.248 0.000 1.261 57 I HN 0.178 nan 8.210 nan 0.000 0.448 58 P HA 0.055 nan 4.420 nan 0.000 0.262 58 P C 0.918 178.289 177.300 0.118 0.000 1.182 58 P CA 0.807 63.956 63.100 0.081 0.000 0.761 58 P CB 0.614 32.339 31.700 0.041 0.000 0.795 59 G N 1.725 110.601 108.800 0.125 0.000 2.199 59 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 59 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 59 G C 0.345 175.411 174.900 0.277 0.000 0.982 59 G CA 0.222 45.413 45.100 0.153 0.000 0.632 59 G HN 0.507 nan 8.290 nan 0.000 0.529 60 F N 0.663 120.671 119.950 0.096 0.000 2.444 60 F HA 0.745 5.273 4.527 0.000 0.000 0.263 60 F C 0.552 176.429 175.800 0.127 0.000 0.912 60 F CA 1.533 59.614 58.000 0.135 0.000 1.122 60 F CB 0.220 39.292 39.000 0.121 0.000 1.246 60 F HN 0.563 nan 8.300 nan 0.000 0.752 61 M N -0.344 119.200 119.600 -0.093 0.000 2.853 61 M HA 0.468 4.949 4.480 0.000 0.000 0.273 61 M C -2.062 174.177 176.300 -0.101 0.000 1.128 61 M CA -1.135 54.045 55.300 -0.200 0.000 0.814 61 M CB 1.529 33.809 32.600 -0.534 0.000 1.667 61 M HN -0.049 nan 8.290 nan 0.000 0.519 62 C N 1.619 120.935 119.300 0.026 0.000 2.351 62 C HA 0.838 5.298 4.460 0.000 0.000 0.326 62 C C -0.599 174.532 174.990 0.235 0.000 1.272 62 C CA -0.351 58.718 59.018 0.085 0.000 1.650 62 C CB 1.014 28.748 27.740 -0.011 0.000 2.257 62 C HN 0.890 nan 8.230 nan 0.000 0.505 63 Q N 2.082 121.964 119.800 0.137 0.000 2.331 63 Q HA 0.675 5.015 4.340 0.000 0.000 0.267 63 Q C -0.209 175.638 176.000 -0.255 0.000 1.006 63 Q CA -0.093 55.673 55.803 -0.061 0.000 0.818 63 Q CB 1.726 30.339 28.738 -0.208 0.000 1.276 63 Q HN 0.985 nan 8.270 nan 0.000 0.450 64 G N 0.435 108.799 108.800 -0.728 0.000 2.947 64 G HA2 0.610 4.570 3.960 0.000 0.000 0.293 64 G HA3 0.610 4.570 3.960 0.000 0.000 0.293 64 G C 0.216 174.516 174.900 -1.000 0.000 1.243 64 G CA -0.214 44.311 45.100 -0.959 0.000 0.802 64 G HN 1.222 nan 8.290 nan 0.000 0.560 65 G N -0.716 107.701 108.800 -0.639 0.000 2.194 65 G HA2 -0.212 3.748 3.960 0.000 0.000 0.236 65 G HA3 -0.212 3.748 3.960 0.000 0.000 0.236 65 G C 0.232 175.269 174.900 0.228 0.000 0.987 65 G CA 0.737 45.849 45.100 0.019 0.000 0.635 65 G HN 0.929 nan 8.290 nan 0.000 0.520 66 D N 1.068 121.465 120.400 -0.006 0.000 2.558 66 D HA 0.408 5.048 4.640 0.000 0.000 0.221 66 D C 1.538 177.695 176.300 -0.238 0.000 1.143 66 D CA -0.738 53.168 54.000 -0.156 0.000 1.010 66 D CB -0.826 39.825 40.800 -0.248 0.000 1.068 66 D HN 0.384 nan 8.370 nan 0.000 0.511 67 F N 0.509 120.382 119.950 -0.127 0.000 2.710 67 F HA 0.102 4.629 4.527 0.000 0.000 0.298 67 F C 1.819 177.412 175.800 -0.347 0.000 1.137 67 F CA 0.576 58.470 58.000 -0.178 0.000 1.444 67 F CB -0.602 38.403 39.000 0.008 0.000 1.111 67 F HN 0.131 nan 8.300 nan 0.000 0.580 68 T N -3.044 111.127 114.554 -0.638 0.000 3.039 68 T HA 0.230 4.580 4.350 0.000 0.000 0.250 68 T C 1.706 176.157 174.700 -0.415 0.000 1.052 68 T CA 0.071 61.912 62.100 -0.432 0.000 1.125 68 T CB 0.000 68.612 68.868 -0.427 0.000 0.908 68 T HN 0.204 nan 8.240 nan 0.000 0.473 69 R N -0.121 120.086 120.500 -0.488 0.000 2.487 69 R HA 0.214 4.554 4.340 0.000 0.000 0.272 69 R C 0.079 176.272 176.300 -0.177 0.000 0.928 69 R CA 0.147 56.092 56.100 -0.258 0.000 1.077 69 R CB -0.116 30.070 30.300 -0.190 0.000 1.265 69 R HN 0.560 nan 8.270 nan 0.000 0.537 70 H N 0.748 119.743 119.070 -0.125 0.000 3.010 70 H HA -0.155 4.401 4.556 0.001 0.000 0.272 70 H C 0.028 175.247 175.328 -0.182 0.000 1.151 70 H CA 1.405 57.393 56.048 -0.099 0.000 1.159 70 H CB -1.665 28.078 29.762 -0.031 0.000 1.295 70 H HN 0.435 nan 8.280 nan 0.000 0.344 71 N N -1.701 116.811 118.700 -0.313 0.000 2.039 71 N HA 0.241 4.981 4.740 0.000 0.000 0.228 71 N C 1.362 176.457 175.510 -0.691 0.000 1.369 71 N CA 0.839 53.647 53.050 -0.403 0.000 0.806 71 N CB 0.676 39.083 38.487 -0.134 0.000 1.190 71 N HN 0.365 nan 8.380 nan 0.000 0.506 72 G N -0.001 108.253 108.800 -0.909 0.000 2.213 72 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 72 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 72 G C 0.870 175.652 174.900 -0.197 0.000 0.992 72 G CA 0.670 45.497 45.100 -0.454 0.000 0.632 72 G HN 0.757 nan 8.290 nan 0.000 0.511 73 T N -1.359 113.075 114.554 -0.200 0.000 3.086 73 T HA 0.580 4.930 4.350 0.000 0.000 0.250 73 T C 1.370 175.984 174.700 -0.143 0.000 1.074 73 T CA 1.195 63.219 62.100 -0.126 0.000 0.988 73 T CB 1.001 69.809 68.868 -0.099 0.000 0.988 73 T HN 1.334 nan 8.240 nan 0.000 0.530 74 G N 0.153 108.832 108.800 -0.201 0.000 3.175 74 G HA2 0.633 4.593 3.960 0.000 0.000 0.153 74 G HA3 0.633 4.593 3.960 0.000 0.000 0.153 74 G C 0.326 175.052 174.900 -0.290 0.000 1.216 74 G CA -0.351 44.599 45.100 -0.250 0.000 0.943 74 G HN 1.021 nan 8.290 nan 0.000 0.611 75 G N -0.918 107.587 108.800 -0.491 0.000 2.785 75 G HA2 0.287 4.247 3.960 0.000 0.000 0.685 75 G HA3 0.287 4.247 3.960 0.000 0.000 0.685 75 G C -0.386 174.253 174.900 -0.434 0.000 1.480 75 G CA 0.380 45.072 45.100 -0.679 0.000 0.915 75 G HN 1.325 nan 8.290 nan 0.000 0.576 76 K N -0.989 119.171 120.400 -0.400 0.000 2.508 76 K HA 0.809 5.129 4.320 0.000 0.000 0.260 76 K C 0.176 176.849 176.600 0.122 0.000 0.949 76 K CA -0.344 55.878 56.287 -0.108 0.000 0.834 76 K CB 1.834 34.213 32.500 -0.202 0.000 1.365 76 K HN 1.392 nan 8.250 nan 0.000 0.437 77 S N 0.726 116.519 115.700 0.155 0.000 2.669 77 S HA 0.224 4.694 4.470 0.000 0.000 0.270 77 S C 1.364 175.977 174.600 0.022 0.000 1.225 77 S CA -0.752 57.537 58.200 0.147 0.000 0.991 77 S CB 0.213 63.587 63.200 0.289 0.000 0.987 77 S HN 0.824 nan 8.310 nan 0.000 0.552 78 I N -1.872 118.549 120.570 -0.248 0.000 3.001 78 I HA 0.057 4.228 4.170 0.000 0.000 0.268 78 I C 0.577 176.507 176.117 -0.312 0.000 1.267 78 I CA 0.785 61.918 61.300 -0.279 0.000 1.472 78 I CB -0.531 37.155 38.000 -0.524 0.000 1.089 78 I HN 0.595 nan 8.210 nan 0.000 0.468 79 Y N 2.191 122.458 120.300 -0.056 0.000 2.458 79 Y HA 0.617 5.167 4.550 0.001 0.000 0.256 79 Y C 1.308 177.214 175.900 0.009 0.000 1.159 79 Y CA -0.256 57.804 58.100 -0.067 0.000 1.261 79 Y CB -0.116 38.233 38.460 -0.186 0.000 1.119 79 Y HN 0.369 nan 8.280 nan 0.000 0.524 80 G N 0.567 109.445 108.800 0.130 0.000 2.331 80 G HA2 -0.147 3.813 3.960 0.000 0.000 0.402 80 G HA3 -0.147 3.813 3.960 0.000 0.000 0.402 80 G C 0.465 175.421 174.900 0.093 0.000 1.275 80 G CA -0.260 44.897 45.100 0.095 0.000 1.003 80 G HN 0.226 nan 8.290 nan 0.000 0.500 81 E N -0.056 120.179 120.200 0.058 0.000 2.110 81 E HA 0.001 4.351 4.350 0.000 0.000 0.193 81 E C 1.042 177.696 176.600 0.090 0.000 0.988 81 E CA 1.435 57.855 56.400 0.034 0.000 0.804 81 E CB -0.143 29.558 29.700 0.002 0.000 0.745 81 E HN 0.787 nan 8.360 nan 0.000 0.458 82 K N -0.087 120.400 120.400 0.145 0.000 2.533 82 K HA 0.489 4.810 4.320 0.000 0.000 0.272 82 K C -1.185 175.612 176.600 0.328 0.000 0.985 82 K CA -1.037 55.360 56.287 0.183 0.000 0.876 82 K CB 1.688 34.228 32.500 0.067 0.000 1.452 82 K HN 0.064 nan 8.250 nan 0.000 0.439 83 F N -1.488 118.513 119.950 0.084 0.000 2.692 83 F HA 0.523 5.050 4.527 0.000 0.000 0.320 83 F C -0.769 175.049 175.800 0.030 0.000 1.123 83 F CA -1.168 56.870 58.000 0.063 0.000 0.961 83 F CB 0.799 39.864 39.000 0.109 0.000 1.383 83 F HN 0.589 nan 8.300 nan 0.000 0.483 84 E N 0.091 120.345 120.200 0.091 0.000 2.349 84 E HA 0.134 4.484 4.350 0.000 0.000 0.262 84 E C -1.092 175.434 176.600 -0.123 0.000 1.088 84 E CA -0.434 55.949 56.400 -0.028 0.000 0.899 84 E CB 0.389 30.099 29.700 0.017 0.000 1.044 84 E HN 0.560 nan 8.360 nan 0.000 0.420 85 D N 2.072 122.386 120.400 -0.143 0.000 2.349 85 D HA -0.035 4.605 4.640 0.000 0.000 0.266 85 D C 0.835 176.982 176.300 -0.254 0.000 1.293 85 D CA 0.268 54.119 54.000 -0.247 0.000 0.926 85 D CB 0.755 41.415 40.800 -0.233 0.000 1.090 85 D HN 0.601 nan 8.370 nan 0.000 0.502 86 E N 2.656 122.740 120.200 -0.193 0.000 2.023 86 E HA -0.225 4.126 4.350 0.000 0.000 0.196 86 E C 0.224 176.704 176.600 -0.201 0.000 1.003 86 E CA 1.168 57.497 56.400 -0.119 0.000 0.809 86 E CB 0.312 29.996 29.700 -0.027 0.000 0.755 86 E HN 0.671 nan 8.360 nan 0.000 0.449 87 N N -3.297 115.198 118.700 -0.342 0.000 3.227 87 N HA 0.092 4.832 4.740 0.000 0.000 0.241 87 N C -1.330 173.844 175.510 -0.560 0.000 1.480 87 N CA -0.641 52.187 53.050 -0.370 0.000 0.886 87 N CB -0.023 38.392 38.487 -0.120 0.000 1.406 87 N HN -0.082 nan 8.380 nan 0.000 0.514 88 F N -0.041 119.934 119.950 0.041 0.000 2.855 88 F HA 0.538 5.065 4.527 0.000 0.000 0.317 88 F C 1.140 176.955 175.800 0.026 0.000 1.169 88 F CA -0.727 57.299 58.000 0.044 0.000 1.299 88 F CB -0.325 38.707 39.000 0.054 0.000 0.962 88 F HN 0.436 nan 8.300 nan 0.000 0.506 89 I N -0.234 120.402 120.570 0.110 0.000 2.163 89 I HA -0.227 3.943 4.170 0.000 0.000 0.243 89 I C 0.950 177.089 176.117 0.036 0.000 1.085 89 I CA 1.271 62.607 61.300 0.061 0.000 1.347 89 I CB -0.147 37.862 38.000 0.015 0.000 1.044 89 I HN -0.033 nan 8.210 nan 0.000 0.408 90 L N 1.789 123.023 121.223 0.018 0.000 2.326 90 L HA 0.238 4.578 4.340 0.000 0.000 0.278 90 L C 0.035 176.886 176.870 -0.031 0.000 1.092 90 L CA -0.438 54.378 54.840 -0.041 0.000 0.810 90 L CB 0.613 42.628 42.059 -0.073 0.000 1.153 90 L HN 0.030 nan 8.230 nan 0.000 0.439 91 K N 0.859 121.231 120.400 -0.048 0.000 2.211 91 K HA 0.375 4.695 4.320 0.000 0.000 0.237 91 K C -0.678 175.866 176.600 -0.093 0.000 1.002 91 K CA -0.934 55.345 56.287 -0.014 0.000 0.885 91 K CB 0.884 33.412 32.500 0.048 0.000 1.136 91 K HN 0.379 nan 8.250 nan 0.000 0.448 92 H N 0.654 119.726 119.070 0.004 0.000 3.118 92 H HA 0.075 4.631 4.556 0.000 0.000 0.266 92 H C 0.844 176.157 175.328 -0.025 0.000 1.465 92 H CA 0.011 56.045 56.048 -0.023 0.000 1.460 92 H CB -0.208 29.522 29.762 -0.054 0.000 1.661 92 H HN 0.588 nan 8.280 nan 0.000 0.516 93 T N -0.595 113.994 114.554 0.058 0.000 3.065 93 T HA 0.373 4.723 4.350 0.000 0.000 0.252 93 T C 1.096 175.824 174.700 0.046 0.000 1.099 93 T CA 0.250 62.375 62.100 0.041 0.000 1.063 93 T CB 0.452 69.326 68.868 0.011 0.000 0.948 93 T HN 0.653 nan 8.240 nan 0.000 0.506 94 G N 1.374 110.206 108.800 0.053 0.000 2.327 94 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 94 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 94 G C -3.338 171.596 174.900 0.056 0.000 1.290 94 G CA -1.000 44.133 45.100 0.055 0.000 0.857 94 G HN 0.045 nan 8.290 nan 0.000 0.520 95 P HA 0.379 nan 4.420 nan 0.000 0.269 95 P C 1.111 178.430 177.300 0.031 0.000 1.215 95 P CA 1.766 64.897 63.100 0.052 0.000 0.780 95 P CB 0.997 32.726 31.700 0.048 0.000 0.898 96 G N 1.141 109.958 108.800 0.027 0.000 2.253 96 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 96 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 96 G C 0.270 175.157 174.900 -0.021 0.000 0.998 96 G CA -0.339 44.767 45.100 0.011 0.000 0.621 96 G HN 0.500 nan 8.290 nan 0.000 0.524 97 I N 1.430 121.977 120.570 -0.038 0.000 2.683 97 I HA 0.218 4.389 4.170 0.000 0.000 0.286 97 I C 0.438 176.386 176.117 -0.282 0.000 1.175 97 I CA -0.241 60.985 61.300 -0.123 0.000 1.429 97 I CB 0.925 38.874 38.000 -0.085 0.000 1.371 97 I HN 0.134 nan 8.210 nan 0.000 0.569 98 L N 7.176 128.101 121.223 -0.497 0.000 2.272 98 L HA 0.419 4.760 4.340 0.000 0.000 0.289 98 L C -0.033 176.195 176.870 -1.070 0.000 1.032 98 L CA 0.343 54.667 54.840 -0.860 0.000 0.810 98 L CB 1.171 42.483 42.059 -1.246 0.000 1.205 98 L HN 0.654 nan 8.230 nan 0.000 0.422 99 S N 4.895 120.031 115.700 -0.939 0.000 2.588 99 S HA 0.688 5.158 4.470 0.000 0.000 0.275 99 S C -0.744 173.843 174.600 -0.023 0.000 1.130 99 S CA -0.831 57.042 58.200 -0.546 0.000 0.855 99 S CB 1.117 63.913 63.200 -0.674 0.000 1.116 99 S HN 0.484 nan 8.310 nan 0.000 0.472 100 M N 3.177 123.063 119.600 0.477 0.000 2.200 100 M HA 0.373 4.853 4.480 0.000 0.000 0.355 100 M C 0.601 177.340 176.300 0.732 0.000 1.283 100 M CA -0.282 55.353 55.300 0.558 0.000 1.124 100 M CB 0.191 33.003 32.600 0.352 0.000 1.625 100 M HN 0.793 nan 8.290 nan 0.000 0.463 101 A N 4.666 127.861 122.820 0.626 0.000 2.386 101 A HA 0.557 4.878 4.320 0.000 0.000 0.248 101 A C 0.233 178.037 177.584 0.367 0.000 1.082 101 A CA -0.326 52.016 52.037 0.509 0.000 0.789 101 A CB 0.153 19.336 19.000 0.304 0.000 1.025 101 A HN 0.964 nan 8.150 nan 0.000 0.490 102 N N -1.598 117.289 118.700 0.312 0.000 3.204 102 N HA 0.623 5.363 4.740 0.000 0.000 0.285 102 N C -0.850 174.727 175.510 0.112 0.000 1.536 102 N CA -0.100 53.034 53.050 0.140 0.000 0.832 102 N CB 1.322 39.830 38.487 0.035 0.000 1.645 102 N HN 0.739 nan 8.380 nan 0.000 0.586 103 A N -0.666 122.186 122.820 0.054 0.000 3.105 103 A HA 0.790 5.110 4.320 0.000 0.000 0.297 103 A C 0.733 178.332 177.584 0.025 0.000 0.977 103 A CA 0.104 52.168 52.037 0.045 0.000 1.020 103 A CB -1.325 17.692 19.000 0.030 0.000 1.098 103 A HN 1.680 nan 8.150 nan 0.000 0.497 104 G N 0.473 109.283 108.800 0.017 0.000 2.660 104 G HA2 -0.026 3.934 3.960 0.000 0.000 0.247 104 G HA3 -0.026 3.934 3.960 0.000 0.000 0.247 104 G C -3.209 171.687 174.900 -0.007 0.000 1.328 104 G CA -0.714 44.387 45.100 0.001 0.000 0.884 104 G HN 0.310 nan 8.290 nan 0.000 0.531 105 P HA 0.230 nan 4.420 nan 0.000 0.268 105 P C 0.253 177.558 177.300 0.008 0.000 1.205 105 P CA 0.553 63.669 63.100 0.026 0.000 0.771 105 P CB 0.192 31.916 31.700 0.039 0.000 0.858 106 N N -0.022 118.675 118.700 -0.005 0.000 2.754 106 N HA -0.130 4.611 4.740 0.000 0.000 0.248 106 N C -0.137 175.338 175.510 -0.058 0.000 1.093 106 N CA 1.551 54.576 53.050 -0.040 0.000 0.699 106 N CB -2.037 36.447 38.487 -0.006 0.000 1.016 106 N HN 0.597 nan 8.380 nan 0.000 0.552 107 T N -3.848 110.660 114.554 -0.077 0.000 3.380 107 T HA 0.156 4.507 4.350 0.000 0.000 0.289 107 T C 0.158 174.797 174.700 -0.102 0.000 1.012 107 T CA -0.626 61.438 62.100 -0.060 0.000 0.944 107 T CB 0.281 69.138 68.868 -0.018 0.000 1.172 107 T HN 0.037 nan 8.240 nan 0.000 0.502 108 N N 1.510 120.046 118.700 -0.273 0.000 2.454 108 N HA 0.300 5.040 4.740 0.000 0.000 0.260 108 N C 0.800 176.203 175.510 -0.180 0.000 1.218 108 N CA 0.623 53.430 53.050 -0.405 0.000 0.904 108 N CB 1.531 39.351 38.487 -1.111 0.000 1.065 108 N HN 0.611 nan 8.380 nan 0.000 0.462 109 G N 0.584 109.418 108.800 0.057 0.000 2.851 109 G HA2 0.053 4.013 3.960 0.000 0.000 0.208 109 G HA3 0.053 4.013 3.960 0.000 0.000 0.208 109 G C 0.716 175.814 174.900 0.330 0.000 1.894 109 G CA 0.048 45.264 45.100 0.193 0.000 0.732 109 G HN 0.528 nan 8.290 nan 0.000 0.802 110 S N -0.830 115.044 115.700 0.290 0.000 2.549 110 S HA 0.269 4.739 4.470 0.000 0.000 0.225 110 S C 0.763 175.729 174.600 0.610 0.000 1.039 110 S CA -0.165 58.328 58.200 0.489 0.000 0.942 110 S CB 0.159 63.653 63.200 0.489 0.000 0.881 110 S HN 0.407 nan 8.310 nan 0.000 0.503 111 Q N 1.218 121.229 119.800 0.351 0.000 2.352 111 Q HA 0.533 4.873 4.340 0.000 0.000 0.260 111 Q C -0.788 175.437 176.000 0.375 0.000 0.976 111 Q CA -0.112 55.831 55.803 0.233 0.000 0.881 111 Q CB 0.618 29.431 28.738 0.124 0.000 1.235 111 Q HN 0.655 nan 8.270 nan 0.000 0.419 112 F N -0.323 119.808 119.950 0.301 0.000 2.715 112 F HA 0.767 5.294 4.527 0.000 0.000 0.318 112 F C -1.432 174.568 175.800 0.333 0.000 1.141 112 F CA -1.661 56.540 58.000 0.335 0.000 0.950 112 F CB 1.057 40.265 39.000 0.346 0.000 1.374 112 F HN 0.398 nan 8.300 nan 0.000 0.477 113 F N -0.117 120.019 119.950 0.311 0.000 2.599 113 F HA 0.842 5.369 4.527 0.000 0.000 0.311 113 F C -1.686 174.247 175.800 0.222 0.000 1.076 113 F CA -2.124 55.976 58.000 0.167 0.000 0.937 113 F CB 1.427 40.390 39.000 -0.063 0.000 1.282 113 F HN 0.460 nan 8.300 nan 0.000 0.460 114 I N 2.864 123.614 120.570 0.299 0.000 2.354 114 I HA 0.330 4.501 4.170 0.000 0.000 0.286 114 I C -0.549 175.652 176.117 0.140 0.000 1.007 114 I CA -0.615 60.785 61.300 0.168 0.000 1.167 114 I CB 1.123 39.305 38.000 0.304 0.000 1.320 114 I HN 0.677 nan 8.210 nan 0.000 0.458 115 C N 3.597 122.947 119.300 0.083 0.000 2.652 115 C HA 0.211 4.671 4.460 0.000 0.000 0.412 115 C C 1.745 176.794 174.990 0.098 0.000 1.294 115 C CA -0.208 58.886 59.018 0.128 0.000 2.127 115 C CB 0.296 28.114 27.740 0.130 0.000 2.691 115 C HN 0.865 nan 8.230 nan 0.000 0.615 116 T N -1.532 113.090 114.554 0.114 0.000 3.182 116 T HA 0.563 4.913 4.350 0.000 0.000 0.277 116 T C -0.130 174.643 174.700 0.121 0.000 1.013 116 T CA 0.282 62.441 62.100 0.099 0.000 0.900 116 T CB 0.022 68.941 68.868 0.085 0.000 1.098 116 T HN 1.104 nan 8.240 nan 0.000 0.543 117 A N 0.861 123.771 122.820 0.150 0.000 2.612 117 A HA 0.663 4.983 4.320 0.000 0.000 0.293 117 A C -0.825 176.841 177.584 0.137 0.000 1.075 117 A CA -1.155 50.975 52.037 0.155 0.000 0.680 117 A CB 1.108 20.239 19.000 0.218 0.000 1.279 117 A HN 0.285 nan 8.150 nan 0.000 0.411 118 K N 0.875 121.344 120.400 0.115 0.000 2.491 118 K HA 0.223 4.544 4.320 0.000 0.000 0.279 118 K C 0.135 176.748 176.600 0.022 0.000 1.026 118 K CA 1.280 57.616 56.287 0.082 0.000 1.070 118 K CB 0.115 32.670 32.500 0.092 0.000 0.887 118 K HN 0.789 nan 8.250 nan 0.000 0.481 119 T N 0.697 115.149 114.554 -0.171 0.000 3.514 119 T HA 0.131 4.481 4.350 0.000 0.000 0.259 119 T C 0.725 174.887 174.700 -0.896 0.000 1.466 119 T CA -0.743 60.836 62.100 -0.868 0.000 1.562 119 T CB 0.711 69.149 68.868 -0.716 0.000 0.924 119 T HN 0.769 nan 8.240 nan 0.000 0.678 120 E N 0.857 120.841 120.200 -0.360 0.000 2.209 120 E HA -0.153 4.197 4.350 0.000 0.000 0.196 120 E C 1.257 177.820 176.600 -0.062 0.000 0.993 120 E CA 1.607 57.959 56.400 -0.080 0.000 0.819 120 E CB -0.112 29.648 29.700 0.100 0.000 0.745 120 E HN 0.978 nan 8.360 nan 0.000 0.477 121 W N -0.181 121.104 121.300 -0.025 0.000 2.611 121 W HA 0.032 4.693 4.660 0.000 0.000 0.251 121 W C 1.104 177.595 176.519 -0.047 0.000 1.265 121 W CA 0.152 57.473 57.345 -0.040 0.000 1.295 121 W CB -0.308 29.115 29.460 -0.062 0.000 1.129 121 W HN -0.052 nan 8.180 nan 0.000 0.630 122 L N 0.937 121.850 121.223 -0.518 0.000 2.529 122 L HA 0.104 4.444 4.340 0.000 0.000 0.223 122 L C 0.307 177.123 176.870 -0.090 0.000 1.113 122 L CA -0.110 54.516 54.840 -0.357 0.000 0.861 122 L CB -0.820 40.770 42.059 -0.783 0.000 1.012 122 L HN -0.234 nan 8.230 nan 0.000 0.461 123 D N 1.835 122.232 120.400 -0.004 0.000 2.533 123 D HA 0.338 4.978 4.640 0.000 0.000 0.236 123 D C 0.886 177.183 176.300 -0.005 0.000 1.137 123 D CA 1.404 55.518 54.000 0.190 0.000 0.867 123 D CB 0.591 41.476 40.800 0.141 0.000 1.170 123 D HN 0.298 nan 8.370 nan 0.000 0.474 127 V N 3.856 124.059 119.914 0.482 0.000 2.421 127 V HA 0.016 4.136 4.120 0.000 0.000 0.271 127 V C 0.805 177.062 176.094 0.271 0.000 1.031 127 V CA -0.191 62.271 62.300 0.269 0.000 1.032 127 V CB 0.604 32.463 31.823 0.061 0.000 1.009 127 V HN 0.357 nan 8.190 nan 0.000 0.477 128 V N 7.120 127.098 119.914 0.108 0.000 2.546 128 V HA 0.311 4.431 4.120 0.000 0.000 0.284 128 V C 0.473 176.650 176.094 0.137 0.000 1.050 128 V CA 0.178 62.442 62.300 -0.060 0.000 0.981 128 V CB 0.938 32.598 31.823 -0.271 0.000 0.990 128 V HN 0.942 nan 8.190 nan 0.000 0.474 129 F N 1.692 121.613 119.950 -0.049 0.000 3.031 129 F HA 0.784 5.311 4.527 0.000 0.000 0.365 129 F C 0.336 175.999 175.800 -0.229 0.000 1.128 129 F CA 0.156 58.145 58.000 -0.019 0.000 1.068 129 F CB 0.175 39.132 39.000 -0.072 0.000 1.280 129 F HN 0.624 nan 8.300 nan 0.000 0.529 130 G N 0.674 109.013 108.800 -0.768 0.000 2.489 130 G HA2 0.509 4.469 3.960 0.000 0.000 0.305 130 G HA3 0.509 4.469 3.960 0.000 0.000 0.305 130 G C -2.315 172.134 174.900 -0.753 0.000 1.311 130 G CA -0.957 43.441 45.100 -1.169 0.000 0.813 130 G HN 0.267 nan 8.290 nan 0.000 0.480 131 K N -0.447 119.597 120.400 -0.593 0.000 2.562 131 K HA 0.508 4.829 4.320 0.000 0.000 0.267 131 K C -0.749 175.809 176.600 -0.071 0.000 0.938 131 K CA -0.705 55.467 56.287 -0.192 0.000 0.840 131 K CB 2.589 35.104 32.500 0.025 0.000 1.390 131 K HN 0.447 nan 8.250 nan 0.000 0.428 132 V N 4.780 124.684 119.914 -0.017 0.000 2.617 132 V HA -0.056 4.064 4.120 0.000 0.000 0.304 132 V C 1.293 177.316 176.094 -0.118 0.000 1.040 132 V CA 0.751 62.975 62.300 -0.127 0.000 1.149 132 V CB 0.984 32.724 31.823 -0.138 0.000 0.914 132 V HN 0.810 nan 8.190 nan 0.000 0.487 133 K N 2.806 123.108 120.400 -0.164 0.000 2.108 133 K HA 0.211 4.531 4.320 0.000 0.000 0.204 133 K C 0.435 176.974 176.600 -0.101 0.000 1.036 133 K CA 0.649 56.877 56.287 -0.100 0.000 0.965 133 K CB 0.367 32.815 32.500 -0.086 0.000 0.804 133 K HN 0.761 nan 8.250 nan 0.000 0.454 134 E N -1.730 118.383 120.200 -0.145 0.000 2.393 134 E HA 0.316 4.666 4.350 0.000 0.000 0.273 134 E C -0.603 175.906 176.600 -0.152 0.000 0.918 134 E CA -0.207 56.124 56.400 -0.115 0.000 0.773 134 E CB 2.111 31.758 29.700 -0.088 0.000 1.275 134 E HN 0.347 nan 8.360 nan 0.000 0.451 135 G N 1.142 109.880 108.800 -0.102 0.000 2.136 135 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 135 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 135 G C 0.685 175.534 174.900 -0.085 0.000 0.989 135 G CA 0.603 45.649 45.100 -0.091 0.000 0.682 135 G HN 0.475 nan 8.290 nan 0.000 0.522 136 M N 0.910 120.463 119.600 -0.078 0.000 2.260 136 M HA -0.032 4.448 4.480 0.000 0.000 0.261 136 M C 2.068 178.350 176.300 -0.029 0.000 1.066 136 M CA 2.681 57.950 55.300 -0.051 0.000 1.082 136 M CB -0.537 32.041 32.600 -0.037 0.000 1.388 136 M HN 0.438 nan 8.290 nan 0.000 0.419 137 N N -0.273 118.412 118.700 -0.025 0.000 2.309 137 N HA -0.095 4.645 4.740 0.000 0.000 0.182 137 N C 1.413 176.919 175.510 -0.006 0.000 1.018 137 N CA 1.335 54.377 53.050 -0.014 0.000 0.876 137 N CB -0.447 38.033 38.487 -0.011 0.000 0.972 137 N HN 0.341 nan 8.380 nan 0.000 0.434 138 I N 0.175 120.741 120.570 -0.006 0.000 2.353 138 I HA -0.098 4.072 4.170 0.000 0.000 0.248 138 I C 1.840 177.962 176.117 0.008 0.000 1.119 138 I CA 0.754 62.061 61.300 0.013 0.000 1.417 138 I CB -0.808 37.204 38.000 0.020 0.000 1.078 138 I HN -0.003 nan 8.210 nan 0.000 0.421 139 V N 0.997 120.905 119.914 -0.009 0.000 2.307 139 V HA -0.221 3.900 4.120 0.000 0.000 0.245 139 V C 2.376 178.461 176.094 -0.015 0.000 1.045 139 V CA 1.510 63.801 62.300 -0.016 0.000 1.024 139 V CB -0.711 31.112 31.823 0.001 0.000 0.651 139 V HN 0.393 nan 8.190 nan 0.000 0.449 140 E N 0.471 120.664 120.200 -0.011 0.000 2.160 140 E HA -0.219 4.131 4.350 0.000 0.000 0.195 140 E C 2.276 178.854 176.600 -0.036 0.000 0.991 140 E CA 1.348 57.737 56.400 -0.018 0.000 0.810 140 E CB -0.314 29.377 29.700 -0.016 0.000 0.742 140 E HN 0.625 nan 8.360 nan 0.000 0.466 141 A N 0.962 123.771 122.820 -0.018 0.000 1.872 141 A HA -0.161 4.159 4.320 0.000 0.000 0.214 141 A C 2.152 179.731 177.584 -0.008 0.000 1.187 141 A CA 1.161 53.182 52.037 -0.026 0.000 0.614 141 A CB -0.420 18.607 19.000 0.045 0.000 0.826 141 A HN 0.113 nan 8.150 nan 0.000 0.442 142 M N -0.794 118.849 119.600 0.073 0.000 2.082 142 M HA -0.245 4.235 4.480 0.000 0.000 0.258 142 M C 2.149 178.491 176.300 0.071 0.000 1.069 142 M CA 2.157 57.535 55.300 0.130 0.000 1.102 142 M CB -0.428 32.143 32.600 -0.048 0.000 1.336 142 M HN 0.617 nan 8.290 nan 0.000 0.404 143 E N 0.374 120.565 120.200 -0.015 0.000 2.209 143 E HA -0.206 4.144 4.350 0.000 0.000 0.196 143 E C 1.904 178.471 176.600 -0.054 0.000 0.993 143 E CA 1.039 57.428 56.400 -0.019 0.000 0.819 143 E CB 0.089 29.781 29.700 -0.014 0.000 0.745 143 E HN 0.465 nan 8.360 nan 0.000 0.477 144 R N -0.760 119.635 120.500 -0.174 0.000 2.235 144 R HA -0.072 4.269 4.340 0.000 0.000 0.213 144 R C 1.190 177.287 176.300 -0.338 0.000 1.059 144 R CA 0.592 56.514 56.100 -0.298 0.000 0.997 144 R CB -0.007 30.037 30.300 -0.427 0.000 0.884 144 R HN 0.197 nan 8.270 nan 0.000 0.462 145 F N -0.115 119.836 119.950 0.002 0.000 2.765 145 F HA 0.216 4.744 4.527 0.000 0.000 0.302 145 F C 1.656 177.465 175.800 0.015 0.000 1.111 145 F CA -0.236 57.770 58.000 0.009 0.000 1.359 145 F CB -0.064 38.941 39.000 0.008 0.000 1.097 145 F HN -0.052 nan 8.300 nan 0.000 0.577 146 G N -0.376 108.499 108.800 0.125 0.000 2.531 146 G HA2 0.549 4.509 3.960 0.000 0.000 0.281 146 G HA3 0.549 4.509 3.960 0.000 0.000 0.281 146 G C -0.505 174.436 174.900 0.069 0.000 1.382 146 G CA 0.095 45.251 45.100 0.093 0.000 1.045 146 G HN 0.224 nan 8.290 nan 0.000 0.533 147 S N -2.773 112.965 115.700 0.063 0.000 2.636 147 S HA 0.395 4.866 4.470 0.000 0.000 0.268 147 S C 0.816 175.449 174.600 0.054 0.000 1.159 147 S CA -0.782 57.449 58.200 0.052 0.000 0.815 147 S CB 1.583 64.814 63.200 0.051 0.000 1.130 147 S HN 0.428 nan 8.310 nan 0.000 0.471 148 R N 1.524 122.050 120.500 0.042 0.000 2.133 148 R HA -0.154 4.186 4.340 0.000 0.000 0.247 148 R C 1.434 177.763 176.300 0.048 0.000 1.151 148 R CA 2.257 58.380 56.100 0.039 0.000 0.971 148 R CB -0.997 29.315 30.300 0.019 0.000 0.866 148 R HN 0.893 nan 8.270 nan 0.000 0.447 149 N N -1.332 117.396 118.700 0.046 0.000 2.353 149 N HA 0.021 4.761 4.740 0.000 0.000 0.185 149 N C 1.076 176.623 175.510 0.061 0.000 1.098 149 N CA 1.016 54.096 53.050 0.049 0.000 0.872 149 N CB 0.536 39.047 38.487 0.040 0.000 0.970 149 N HN 0.264 nan 8.380 nan 0.000 0.467 150 G N -0.065 108.774 108.800 0.065 0.000 2.213 150 G HA2 -0.333 3.627 3.960 0.000 0.000 0.236 150 G HA3 -0.333 3.627 3.960 0.000 0.000 0.236 150 G C -0.047 174.892 174.900 0.065 0.000 0.991 150 G CA 0.159 45.296 45.100 0.062 0.000 0.629 150 G HN 0.663 nan 8.290 nan 0.000 0.517 151 K N 1.981 122.423 120.400 0.069 0.000 2.448 151 K HA 0.429 4.749 4.320 0.000 0.000 0.278 151 K C 0.857 177.507 176.600 0.083 0.000 1.009 151 K CA 0.745 57.077 56.287 0.075 0.000 0.995 151 K CB 0.215 32.754 32.500 0.064 0.000 0.917 151 K HN 0.392 nan 8.250 nan 0.000 0.481 152 T N 0.342 114.951 114.554 0.092 0.000 2.867 152 T HA 0.182 4.532 4.350 0.000 0.000 0.282 152 T C 0.907 175.668 174.700 0.100 0.000 1.000 152 T CA -0.562 61.605 62.100 0.112 0.000 1.042 152 T CB 1.662 70.598 68.868 0.114 0.000 0.973 152 T HN 0.557 nan 8.240 nan 0.000 0.465 153 S N 1.267 117.051 115.700 0.140 0.000 2.527 153 S HA 0.173 4.643 4.470 0.000 0.000 0.222 153 S C 0.550 175.186 174.600 0.060 0.000 0.985 153 S CA -0.063 58.211 58.200 0.124 0.000 0.921 153 S CB -0.262 63.046 63.200 0.180 0.000 0.772 153 S HN 0.669 nan 8.310 nan 0.000 0.529 154 K N 1.063 121.448 120.400 -0.025 0.000 2.512 154 K HA 0.372 4.693 4.320 0.000 0.000 0.263 154 K C -1.294 175.223 176.600 -0.139 0.000 0.966 154 K CA -0.625 55.551 56.287 -0.185 0.000 0.851 154 K CB 1.976 34.138 32.500 -0.564 0.000 1.395 154 K HN 0.010 nan 8.250 nan 0.000 0.440 155 K N 2.578 122.912 120.400 -0.110 0.000 2.315 155 K HA 0.149 4.469 4.320 0.000 0.000 0.291 155 K C -0.360 176.209 176.600 -0.051 0.000 1.074 155 K CA -0.416 55.845 56.287 -0.045 0.000 0.936 155 K CB 0.175 32.658 32.500 -0.028 0.000 1.049 155 K HN 0.306 nan 8.250 nan 0.000 0.471 156 I N 4.143 124.720 120.570 0.012 0.000 2.301 156 I HA 0.130 4.301 4.170 0.000 0.000 0.292 156 I C 0.492 176.717 176.117 0.181 0.000 1.046 156 I CA -0.089 61.247 61.300 0.059 0.000 1.282 156 I CB 0.674 38.721 38.000 0.079 0.000 1.409 156 I HN 0.508 nan 8.210 nan 0.000 0.484 157 T N 7.089 121.725 114.554 0.136 0.000 2.885 157 T HA 0.604 4.954 4.350 0.000 0.000 0.285 157 T C 0.370 175.152 174.700 0.137 0.000 1.019 157 T CA -0.433 61.745 62.100 0.131 0.000 1.010 157 T CB 1.496 70.403 68.868 0.064 0.000 1.022 157 T HN 0.264 nan 8.240 nan 0.000 0.466 158 I N 3.544 124.155 120.570 0.068 0.000 2.241 158 I HA 0.229 4.399 4.170 0.000 0.000 0.294 158 I C 1.544 177.667 176.117 0.010 0.000 1.145 158 I CA -0.428 60.859 61.300 -0.020 0.000 1.261 158 I CB 0.595 38.420 38.000 -0.291 0.000 1.475 158 I HN 0.774 nan 8.210 nan 0.000 0.533 159 A N 4.065 126.922 122.820 0.061 0.000 1.933 159 A HA -0.146 4.174 4.320 0.000 0.000 0.218 159 A C 0.795 178.418 177.584 0.064 0.000 1.175 159 A CA 1.563 53.637 52.037 0.061 0.000 0.628 159 A CB -0.114 18.931 19.000 0.074 0.000 0.814 159 A HN 0.647 nan 8.150 nan 0.000 0.444 160 D N -3.474 116.982 120.400 0.094 0.000 2.609 160 D HA 0.536 5.176 4.640 0.000 0.000 0.239 160 D C -1.062 175.261 176.300 0.039 0.000 1.229 160 D CA 0.169 54.227 54.000 0.097 0.000 0.808 160 D CB 1.883 42.807 40.800 0.205 0.000 1.448 160 D HN 0.561 nan 8.370 nan 0.000 0.433 161 C N 0.274 119.473 119.300 -0.168 0.000 3.311 161 C HA 1.119 5.579 4.460 0.000 0.000 0.325 161 C C 0.092 174.592 174.990 -0.817 0.000 1.352 161 C CA -0.048 58.627 59.018 -0.571 0.000 1.308 161 C CB 1.113 28.804 27.740 -0.082 0.000 1.619 161 C HN 0.882 nan 8.230 nan 0.000 0.469 162 G N 0.085 108.222 108.800 -1.105 0.000 2.321 162 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 162 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 162 G C -2.355 172.488 174.900 -0.095 0.000 1.287 162 G CA -0.455 44.388 45.100 -0.428 0.000 0.846 162 G HN 1.102 nan 8.290 nan 0.000 0.508 163 Q N -0.395 119.490 119.800 0.143 0.000 2.271 163 Q HA 0.628 4.968 4.340 0.000 0.000 0.258 163 Q C 0.449 176.604 176.000 0.259 0.000 0.936 163 Q CA -0.654 55.251 55.803 0.170 0.000 0.909 163 Q CB 1.413 30.197 28.738 0.077 0.000 1.253 163 Q HN 0.437 nan 8.270 nan 0.000 0.440 164 L N 1.963 123.328 121.223 0.237 0.000 2.298 164 L HA 0.294 4.634 4.340 0.000 0.000 0.209 164 L C 0.933 177.848 176.870 0.074 0.000 1.084 164 L CA 0.469 55.390 54.840 0.135 0.000 0.816 164 L CB 0.250 42.368 42.059 0.098 0.000 0.967 164 L HN 0.703 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.244 120.200 0.074 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 165 E CB 0.000 29.721 29.700 0.034 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440