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 3p3f_1_F DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EAPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.080 176.300 -0.366 0.000 1.140 5 M CA 0.000 54.844 55.300 -0.760 0.000 0.988 5 M CB 0.000 32.067 32.600 -0.888 0.000 1.302 6 R N 3.093 123.433 120.500 -0.266 0.000 2.343 6 R HA 0.560 4.906 4.340 0.010 0.000 0.320 6 R C -0.921 175.286 176.300 -0.155 0.000 0.956 6 R CA -0.772 55.231 56.100 -0.161 0.000 0.836 6 R CB 2.141 32.390 30.300 -0.085 0.000 1.151 6 R HN 0.663 nan 8.270 nan 0.000 0.450 7 V N 2.937 122.757 119.914 -0.156 0.000 2.726 7 V HA -0.114 4.012 4.120 0.010 0.000 0.304 7 V C 1.439 177.483 176.094 -0.085 0.000 1.115 7 V CA 2.441 64.657 62.300 -0.140 0.000 1.264 7 V CB 0.858 32.611 31.823 -0.116 0.000 0.867 7 V HN 1.180 nan 8.190 nan 0.000 0.498 8 G N 3.435 112.195 108.800 -0.067 0.000 2.217 8 G HA2 -0.204 3.763 3.960 0.010 0.000 0.246 8 G HA3 -0.204 3.763 3.960 0.010 0.000 0.246 8 G C 0.153 175.061 174.900 0.014 0.000 0.990 8 G CA 0.238 45.327 45.100 -0.019 0.000 0.627 8 G HN 0.678 nan 8.290 nan 0.000 0.522 9 E N 0.290 120.496 120.200 0.010 0.000 2.425 9 E HA 0.535 4.892 4.350 0.010 0.000 0.258 9 E C 0.536 177.232 176.600 0.160 0.000 1.151 9 E CA 0.162 56.609 56.400 0.078 0.000 0.958 9 E CB 0.306 30.049 29.700 0.072 0.000 0.968 9 E HN 0.495 nan 8.360 nan 0.000 0.451 10 R N 1.137 121.753 120.500 0.193 0.000 2.566 10 R HA 0.340 4.686 4.340 0.010 0.000 0.271 10 R C -1.503 174.940 176.300 0.238 0.000 1.071 10 R CA -0.701 55.528 56.100 0.215 0.000 0.915 10 R CB 1.174 31.547 30.300 0.120 0.000 1.228 10 R HN 0.378 nan 8.270 nan 0.000 0.449 11 F N 1.865 121.843 119.950 0.046 0.000 2.427 11 F HA 0.452 4.984 4.527 0.009 0.000 0.348 11 F C -0.758 174.971 175.800 -0.120 0.000 1.125 11 F CA -0.230 57.741 58.000 -0.048 0.000 0.989 11 F CB 1.842 40.779 39.000 -0.105 0.000 1.165 11 F HN 0.389 nan 8.300 nan 0.000 0.442 12 T N 6.180 120.305 114.554 -0.716 0.000 2.875 12 T HA 0.412 4.768 4.350 0.010 0.000 0.284 12 T C -0.842 173.314 174.700 -0.906 0.000 0.995 12 T CA -0.365 61.370 62.100 -0.607 0.000 1.060 12 T CB 0.719 69.412 68.868 -0.292 0.000 0.967 12 T HN 0.774 nan 8.240 nan 0.000 0.476 13 H N -0.217 118.489 119.070 -0.606 0.000 2.980 13 H HA 0.655 5.217 4.556 0.010 0.000 0.367 13 H C -1.636 173.546 175.328 -0.243 0.000 1.206 13 H CA -1.289 54.485 56.048 -0.457 0.000 1.126 13 H CB 1.843 31.333 29.762 -0.453 0.000 1.838 13 H HN 0.358 nan 8.280 nan 0.000 0.552 14 D N 1.128 121.455 120.400 -0.121 0.000 2.340 14 D HA 0.321 4.967 4.640 0.010 0.000 0.240 14 D C -1.365 174.866 176.300 -0.115 0.000 1.001 14 D CA -0.377 53.561 54.000 -0.104 0.000 0.888 14 D CB 3.026 43.771 40.800 -0.091 0.000 1.310 14 D HN 0.390 nan 8.370 nan 0.000 0.474 15 F N 1.171 120.959 119.950 -0.270 0.000 2.689 15 F HA 0.212 4.747 4.527 0.012 0.000 0.332 15 F C -1.338 174.304 175.800 -0.263 0.000 1.209 15 F CA -0.707 57.122 58.000 -0.285 0.000 1.028 15 F CB 1.153 39.963 39.000 -0.316 0.000 1.291 15 F HN 0.035 nan 8.300 nan 0.000 0.500 16 V N 6.723 126.182 119.914 -0.757 0.000 2.446 16 V HA 0.114 4.240 4.120 0.010 0.000 0.276 16 V C 0.114 175.606 176.094 -1.002 0.000 1.030 16 V CA -0.391 61.508 62.300 -0.668 0.000 1.033 16 V CB 0.788 32.340 31.823 -0.452 0.000 0.993 16 V HN 0.543 nan 8.190 nan 0.000 0.477 17 V N 9.925 129.422 119.914 -0.695 0.000 2.485 17 V HA 0.131 4.257 4.120 0.010 0.000 0.287 17 V C -1.659 174.158 176.094 -0.462 0.000 1.022 17 V CA -0.824 61.115 62.300 -0.603 0.000 1.067 17 V CB 0.643 32.187 31.823 -0.464 0.000 0.967 17 V HN 0.782 nan 8.190 nan 0.000 0.479 18 P HA 0.370 nan 4.420 nan 0.000 0.280 18 P C -2.342 174.752 177.300 -0.342 0.000 1.272 18 P CA -2.212 60.647 63.100 -0.402 0.000 0.819 18 P CB 0.519 31.881 31.700 -0.564 0.000 1.122 19 P HA -0.143 nan 4.420 nan 0.000 0.220 19 P C 1.023 178.157 177.300 -0.276 0.000 1.148 19 P CA 1.566 64.590 63.100 -0.127 0.000 0.803 19 P CB -0.517 31.170 31.700 -0.021 0.000 0.782 20 H N -2.322 116.490 119.070 -0.430 0.000 2.524 20 H HA 0.269 4.831 4.556 0.010 0.000 0.280 20 H C 0.402 175.361 175.328 -0.615 0.000 1.018 20 H CA 0.141 55.626 56.048 -0.939 0.000 1.165 20 H CB -0.034 29.372 29.762 -0.594 0.000 1.411 20 H HN -0.033 nan 8.280 nan 0.000 0.569 21 K N 2.131 122.173 120.400 -0.596 0.000 2.576 21 K HA 0.107 4.433 4.320 0.010 0.000 0.209 21 K C 0.601 177.229 176.600 0.047 0.000 1.049 21 K CA 0.055 56.011 56.287 -0.552 0.000 1.140 21 K CB 0.643 32.933 32.500 -0.350 0.000 0.871 21 K HN 0.499 nan 8.250 nan 0.000 0.479 22 T N -3.571 111.077 114.554 0.157 0.000 2.881 22 T HA 0.238 4.594 4.350 0.010 0.000 0.278 22 T C 1.730 176.629 174.700 0.332 0.000 0.982 22 T CA -0.742 61.525 62.100 0.279 0.000 0.989 22 T CB 1.319 70.323 68.868 0.228 0.000 1.058 22 T HN -0.189 nan 8.240 nan 0.000 0.529 23 V N 2.249 122.254 119.914 0.152 0.000 2.231 23 V HA -0.285 3.841 4.120 0.010 0.000 0.250 23 V C 3.050 179.117 176.094 -0.046 0.000 1.058 23 V CA 2.744 65.012 62.300 -0.053 0.000 1.022 23 V CB -1.154 30.542 31.823 -0.212 0.000 0.640 23 V HN 1.014 nan 8.190 nan 0.000 0.445 24 R N -0.336 120.181 120.500 0.029 0.000 2.200 24 R HA -0.221 4.125 4.340 0.010 0.000 0.234 24 R C 1.913 178.258 176.300 0.074 0.000 1.127 24 R CA 2.314 58.457 56.100 0.072 0.000 0.989 24 R CB -0.768 29.554 30.300 0.036 0.000 0.869 24 R HN 0.612 nan 8.270 nan 0.000 0.459 25 H N 0.121 119.303 119.070 0.186 0.000 2.512 25 H HA 0.079 4.641 4.556 0.010 0.000 0.279 25 H C 1.918 177.415 175.328 0.283 0.000 0.999 25 H CA 0.843 57.036 56.048 0.241 0.000 1.283 25 H CB 0.260 30.179 29.762 0.262 0.000 1.421 25 H HN 0.045 nan 8.280 nan 0.000 0.554 26 L N 0.047 121.464 121.223 0.322 0.000 2.017 26 L HA -0.165 4.181 4.340 0.010 0.000 0.208 26 L C -0.334 176.402 176.870 -0.223 0.000 1.073 26 L CA 2.084 56.857 54.840 -0.111 0.000 0.745 26 L CB -0.394 41.465 42.059 -0.334 0.000 0.894 26 L HN 0.242 nan 8.230 nan 0.000 0.432 27 Y N -0.180 120.208 120.300 0.147 0.000 2.594 27 Y HA 0.329 4.884 4.550 0.009 0.000 0.338 27 Y C -1.745 174.250 175.900 0.159 0.000 1.019 27 Y CA -1.759 56.441 58.100 0.166 0.000 1.306 27 Y CB 0.831 39.427 38.460 0.226 0.000 1.094 27 Y HN 0.056 nan 8.280 nan 0.000 0.534 28 P HA -0.085 nan 4.420 nan 0.000 0.226 28 P C 0.638 178.012 177.300 0.123 0.000 1.153 28 P CA 1.112 64.282 63.100 0.116 0.000 0.777 28 P CB 0.456 32.191 31.700 0.057 0.000 0.794 29 E N -0.900 119.402 120.200 0.169 0.000 2.478 29 E HA -0.023 4.333 4.350 0.010 0.000 0.198 29 E C 0.651 177.289 176.600 0.063 0.000 1.046 29 E CA 0.460 56.930 56.400 0.117 0.000 0.870 29 E CB -0.422 29.366 29.700 0.147 0.000 0.818 29 E HN 0.048 nan 8.360 nan 0.000 0.527 30 S N 0.966 116.718 115.700 0.087 0.000 2.423 30 S HA 0.215 4.691 4.470 0.010 0.000 0.317 30 S C -1.941 172.662 174.600 0.004 0.000 1.065 30 S CA -1.934 56.244 58.200 -0.037 0.000 1.111 30 S CB 0.747 63.842 63.200 -0.175 0.000 0.968 30 S HN -0.155 nan 8.310 nan 0.000 0.474 31 P HA -0.004 nan 4.420 nan 0.000 0.221 31 P C 0.751 178.051 177.300 -0.000 0.000 1.150 31 P CA 0.869 63.968 63.100 -0.000 0.000 0.800 31 P CB 0.173 31.862 31.700 -0.018 0.000 0.787 32 E N -1.325 118.827 120.200 -0.081 0.000 2.204 32 E HA -0.109 4.248 4.350 0.010 0.000 0.195 32 E C 1.439 178.079 176.600 0.066 0.000 0.990 32 E CA 0.968 57.316 56.400 -0.087 0.000 0.821 32 E CB -0.719 28.839 29.700 -0.237 0.000 0.750 32 E HN 0.218 nan 8.360 nan 0.000 0.477 33 F N -0.118 119.840 119.950 0.012 0.000 2.473 33 F HA 0.270 4.802 4.527 0.008 0.000 0.294 33 F C 2.103 177.921 175.800 0.030 0.000 1.103 33 F CA 0.157 58.175 58.000 0.029 0.000 1.442 33 F CB -0.850 38.181 39.000 0.052 0.000 1.097 33 F HN -0.013 nan 8.300 nan 0.000 0.547 34 A N -0.241 122.699 122.820 0.200 0.000 2.186 34 A HA -0.173 4.153 4.320 0.010 0.000 0.219 34 A C 1.481 179.117 177.584 0.086 0.000 1.159 34 A CA 1.387 53.492 52.037 0.114 0.000 0.680 34 A CB -0.775 18.268 19.000 0.073 0.000 0.787 34 A HN 0.440 nan 8.150 nan 0.000 0.467 35 E N -0.405 119.851 120.200 0.093 0.000 2.609 35 E HA 0.411 4.767 4.350 0.010 0.000 0.208 35 E C 0.014 176.659 176.600 0.074 0.000 1.013 35 E CA -0.218 56.224 56.400 0.070 0.000 1.093 35 E CB 0.548 30.281 29.700 0.055 0.000 1.129 35 E HN 0.534 nan 8.360 nan 0.000 0.450 36 A N 2.210 125.082 122.820 0.087 0.000 2.354 36 A HA 0.397 4.723 4.320 0.010 0.000 0.269 36 A C -2.221 175.386 177.584 0.039 0.000 1.109 36 A CA -1.264 50.809 52.037 0.059 0.000 0.800 36 A CB 0.009 19.020 19.000 0.017 0.000 1.045 36 A HN -0.034 nan 8.150 nan 0.000 0.489 37 P HA 0.015 nan 4.420 nan 0.000 0.267 37 P C -0.312 177.013 177.300 0.041 0.000 1.195 37 P CA 0.182 63.300 63.100 0.029 0.000 0.773 37 P CB 0.397 32.107 31.700 0.017 0.000 0.837 38 E N 1.559 121.788 120.200 0.049 0.000 1.979 38 E HA 0.171 4.528 4.350 0.010 0.000 0.285 38 E C -0.127 176.516 176.600 0.072 0.000 1.188 38 E CA -0.025 56.417 56.400 0.069 0.000 1.214 38 E CB -0.236 29.502 29.700 0.063 0.000 1.210 38 E HN 0.218 nan 8.360 nan 0.000 0.477 39 V N -1.449 118.520 119.914 0.091 0.000 3.001 39 V HA 0.481 4.607 4.120 0.010 0.000 0.314 39 V C -0.069 176.161 176.094 0.225 0.000 1.099 39 V CA -1.353 61.021 62.300 0.124 0.000 0.989 39 V CB 1.637 33.506 31.823 0.077 0.000 1.040 39 V HN 0.150 nan 8.190 nan 0.000 0.434 40 F N 3.218 123.224 119.950 0.092 0.000 2.571 40 F HA 0.575 5.109 4.527 0.012 0.000 0.390 40 F C 0.879 176.821 175.800 0.237 0.000 1.043 40 F CA -0.003 58.093 58.000 0.159 0.000 1.164 40 F CB -0.192 38.905 39.000 0.162 0.000 1.049 40 F HN 1.006 nan 8.300 nan 0.000 0.552 41 A N 5.095 127.956 122.820 0.068 0.000 2.445 41 A HA 0.250 4.576 4.320 0.010 0.000 0.242 41 A C 1.346 178.774 177.584 -0.260 0.000 1.075 41 A CA 0.242 52.251 52.037 -0.046 0.000 0.777 41 A CB 0.059 19.040 19.000 -0.032 0.000 1.013 41 A HN 0.897 nan 8.150 nan 0.000 0.493 42 T N 2.293 116.769 114.554 -0.130 0.000 2.720 42 T HA -0.126 4.230 4.350 0.010 0.000 0.268 42 T C 2.021 176.529 174.700 -0.320 0.000 1.037 42 T CA 2.079 64.041 62.100 -0.228 0.000 1.144 42 T CB -0.424 68.431 68.868 -0.022 0.000 0.864 42 T HN 0.924 nan 8.240 nan 0.000 0.444 43 G N 0.158 108.778 108.800 -0.300 0.000 2.448 43 G HA2 -0.111 3.855 3.960 0.010 0.000 0.219 43 G HA3 -0.111 3.855 3.960 0.010 0.000 0.219 43 G C 1.157 175.818 174.900 -0.399 0.000 1.127 43 G CA 0.272 45.171 45.100 -0.334 0.000 0.766 43 G HN 0.419 nan 8.290 nan 0.000 0.552 44 F N -0.051 119.687 119.950 -0.354 0.000 2.234 44 F HA 0.234 4.768 4.527 0.012 0.000 0.296 44 F C 2.651 178.171 175.800 -0.467 0.000 1.089 44 F CA 0.814 58.585 58.000 -0.381 0.000 1.343 44 F CB -0.388 38.393 39.000 -0.364 0.000 1.040 44 F HN 0.084 nan 8.300 nan 0.000 0.498 45 M N -0.505 118.707 119.600 -0.648 0.000 2.159 45 M HA -0.178 4.308 4.480 0.010 0.000 0.263 45 M C 1.911 178.121 176.300 -0.151 0.000 1.063 45 M CA 1.427 56.520 55.300 -0.345 0.000 1.110 45 M CB -0.189 32.120 32.600 -0.485 0.000 1.374 45 M HN 0.010 nan 8.290 nan 0.000 0.411 46 V N 0.249 120.037 119.914 -0.210 0.000 2.307 46 V HA -0.186 3.940 4.120 0.010 0.000 0.245 46 V C 2.573 178.581 176.094 -0.144 0.000 1.045 46 V CA 2.172 64.366 62.300 -0.177 0.000 1.024 46 V CB -1.453 30.266 31.823 -0.173 0.000 0.651 46 V HN 0.713 nan 8.190 nan 0.000 0.449 47 G N -0.504 108.243 108.800 -0.089 0.000 2.448 47 G HA2 -0.240 3.726 3.960 0.010 0.000 0.219 47 G HA3 -0.240 3.726 3.960 0.010 0.000 0.219 47 G C 1.563 176.510 174.900 0.077 0.000 1.127 47 G CA 1.057 46.139 45.100 -0.030 0.000 0.766 47 G HN 0.450 nan 8.290 nan 0.000 0.552 48 L N 0.083 121.377 121.223 0.117 0.000 2.109 48 L HA 0.208 4.554 4.340 0.010 0.000 0.207 48 L C 2.767 179.775 176.870 0.231 0.000 1.086 48 L CA 1.455 56.431 54.840 0.228 0.000 0.760 48 L CB -0.283 41.882 42.059 0.176 0.000 0.910 48 L HN 0.225 nan 8.230 nan 0.000 0.437 49 M N -0.906 118.733 119.600 0.065 0.000 2.132 49 M HA -0.176 4.311 4.480 0.010 0.000 0.263 49 M C 2.051 178.275 176.300 -0.127 0.000 1.065 49 M CA 1.706 56.983 55.300 -0.038 0.000 1.122 49 M CB -0.425 32.108 32.600 -0.111 0.000 1.365 49 M HN 0.241 nan 8.290 nan 0.000 0.411 50 E N -0.487 119.600 120.200 -0.188 0.000 2.118 50 E HA -0.247 4.109 4.350 0.010 0.000 0.195 50 E C 1.773 178.401 176.600 0.046 0.000 0.992 50 E CA 1.204 57.507 56.400 -0.162 0.000 0.804 50 E CB -0.278 29.343 29.700 -0.132 0.000 0.741 50 E HN 0.589 nan 8.360 nan 0.000 0.458 51 W N 1.704 122.959 121.300 -0.075 0.000 2.358 51 W HA -0.078 4.587 4.660 0.008 0.000 0.303 51 W C 2.340 178.844 176.519 -0.025 0.000 1.208 51 W CA 1.476 58.827 57.345 0.009 0.000 1.274 51 W CB -0.763 28.760 29.460 0.105 0.000 1.138 51 W HN 0.024 nan 8.180 nan 0.000 0.515 52 A N 0.024 122.847 122.820 0.005 0.000 1.873 52 A HA -0.285 4.041 4.320 0.010 0.000 0.218 52 A C 2.216 179.618 177.584 -0.304 0.000 1.193 52 A CA 2.490 54.306 52.037 -0.370 0.000 0.629 52 A CB -1.483 17.293 19.000 -0.374 0.000 0.826 52 A HN 0.332 nan 8.150 nan 0.000 0.447 53 C N -1.369 117.686 119.300 -0.408 0.000 2.429 53 C HA -0.037 4.429 4.460 0.010 0.000 0.277 53 C C 2.713 177.452 174.990 -0.418 0.000 1.262 53 C CA 0.853 59.389 59.018 -0.804 0.000 1.733 53 C CB -1.350 25.787 27.740 -1.005 0.000 2.010 53 C HN 0.453 nan 8.230 nan 0.000 0.483 54 V N 1.052 120.870 119.914 -0.160 0.000 2.392 54 V HA -0.238 3.888 4.120 0.010 0.000 0.249 54 V C 2.613 178.658 176.094 -0.081 0.000 1.059 54 V CA 1.891 64.167 62.300 -0.040 0.000 1.051 54 V CB -0.641 31.213 31.823 0.051 0.000 0.658 54 V HN 0.533 nan 8.190 nan 0.000 0.455 55 R N -0.065 120.321 120.500 -0.190 0.000 2.075 55 R HA -0.049 4.297 4.340 0.010 0.000 0.232 55 R C 2.444 178.430 176.300 -0.524 0.000 1.126 55 R CA 1.378 57.249 56.100 -0.382 0.000 0.963 55 R CB -0.543 29.367 30.300 -0.650 0.000 0.858 55 R HN 0.527 nan 8.270 nan 0.000 0.435 56 A N 1.188 123.658 122.820 -0.583 0.000 1.898 56 A HA -0.133 4.194 4.320 0.010 0.000 0.216 56 A C 2.130 179.793 177.584 0.132 0.000 1.181 56 A CA 1.274 53.154 52.037 -0.262 0.000 0.620 56 A CB -0.376 18.574 19.000 -0.084 0.000 0.819 56 A HN 0.180 nan 8.150 nan 0.000 0.442 57 M N -0.302 119.405 119.600 0.178 0.000 2.394 57 M HA -0.011 4.475 4.480 0.010 0.000 0.264 57 M C 2.324 178.748 176.300 0.207 0.000 1.073 57 M CA 0.877 56.365 55.300 0.315 0.000 1.111 57 M CB -0.390 32.371 32.600 0.269 0.000 1.401 57 M HN 0.437 nan 8.290 nan 0.000 0.448 58 A N 1.399 124.249 122.820 0.050 0.000 1.917 58 A HA -0.119 4.207 4.320 0.010 0.000 0.219 58 A C -0.166 177.391 177.584 -0.045 0.000 1.182 58 A CA 1.603 53.636 52.037 -0.007 0.000 0.633 58 A CB -1.931 17.037 19.000 -0.053 0.000 0.819 58 A HN 0.328 nan 8.150 nan 0.000 0.448 59 P HA -0.128 nan 4.420 nan 0.000 0.217 59 P C 0.370 177.458 177.300 -0.353 0.000 1.150 59 P CA 1.062 63.963 63.100 -0.332 0.000 0.832 59 P CB -0.186 31.143 31.700 -0.618 0.000 0.787 60 Y N -1.974 118.332 120.300 0.011 0.000 2.470 60 Y HA 0.222 4.779 4.550 0.011 0.000 0.284 60 Y C 0.511 176.419 175.900 0.014 0.000 1.188 60 Y CA -0.608 57.500 58.100 0.015 0.000 1.269 60 Y CB -0.476 37.997 38.460 0.021 0.000 1.094 60 Y HN -0.147 nan 8.280 nan 0.000 0.518 61 L N 1.375 122.659 121.223 0.101 0.000 2.295 61 L HA 0.258 4.604 4.340 0.010 0.000 0.285 61 L C 0.148 177.038 176.870 0.033 0.000 1.035 61 L CA -1.031 53.850 54.840 0.067 0.000 0.806 61 L CB 0.768 42.856 42.059 0.047 0.000 1.214 61 L HN 0.079 nan 8.230 nan 0.000 0.426 62 E N 4.427 124.648 120.200 0.035 0.000 2.383 62 E HA 0.223 4.579 4.350 0.010 0.000 0.264 62 E C -2.222 174.382 176.600 0.006 0.000 1.050 62 E CA -1.699 54.715 56.400 0.024 0.000 0.896 62 E CB 0.218 29.940 29.700 0.038 0.000 0.982 62 E HN 0.294 nan 8.360 nan 0.000 0.424 63 P HA 0.048 nan 4.420 nan 0.000 0.271 63 P C 0.767 178.044 177.300 -0.038 0.000 1.218 63 P CA 0.364 63.454 63.100 -0.017 0.000 0.780 63 P CB 0.598 32.292 31.700 -0.010 0.000 0.901 64 G N 0.677 109.436 108.800 -0.070 0.000 2.234 64 G HA2 -0.235 3.731 3.960 0.010 0.000 0.260 64 G HA3 -0.235 3.731 3.960 0.010 0.000 0.260 64 G C 0.181 174.960 174.900 -0.202 0.000 0.987 64 G CA 0.042 45.050 45.100 -0.153 0.000 0.625 64 G HN 0.603 nan 8.290 nan 0.000 0.532 65 E N -0.068 120.074 120.200 -0.098 0.000 2.322 65 E HA 0.600 4.956 4.350 0.010 0.000 0.257 65 E C 0.760 177.328 176.600 -0.054 0.000 1.155 65 E CA 0.104 56.467 56.400 -0.062 0.000 0.936 65 E CB 1.322 31.022 29.700 -0.000 0.000 1.130 65 E HN 0.717 nan 8.360 nan 0.000 0.465 66 G N -0.413 108.365 108.800 -0.038 0.000 2.494 66 G HA2 0.438 4.404 3.960 0.010 0.000 0.308 66 G HA3 0.438 4.404 3.960 0.010 0.000 0.308 66 G C -1.445 173.429 174.900 -0.044 0.000 1.263 66 G CA -0.150 44.922 45.100 -0.046 0.000 0.840 66 G HN 0.585 nan 8.290 nan 0.000 0.479 67 S N -1.415 114.244 115.700 -0.067 0.000 2.565 67 S HA 0.783 5.260 4.470 0.010 0.000 0.269 67 S C -1.803 172.734 174.600 -0.105 0.000 1.153 67 S CA -0.756 57.406 58.200 -0.064 0.000 0.835 67 S CB 1.871 65.079 63.200 0.012 0.000 1.122 67 S HN 0.846 nan 8.310 nan 0.000 0.462 68 L N 1.249 122.406 121.223 -0.109 0.000 2.323 68 L HA 0.842 5.188 4.340 0.010 0.000 0.265 68 L C 0.858 177.726 176.870 -0.004 0.000 1.012 68 L CA -0.274 54.509 54.840 -0.094 0.000 0.820 68 L CB 1.393 43.348 42.059 -0.174 0.000 1.334 68 L HN 1.111 nan 8.230 nan 0.000 0.427 69 G N -0.941 107.896 108.800 0.061 0.000 2.432 69 G HA2 0.471 4.437 3.960 0.010 0.000 0.257 69 G HA3 0.471 4.437 3.960 0.010 0.000 0.257 69 G C 0.364 175.305 174.900 0.069 0.000 1.238 69 G CA 0.427 45.616 45.100 0.147 0.000 0.838 69 G HN 0.769 nan 8.290 nan 0.000 0.547 70 T N -2.353 112.221 114.554 0.033 0.000 3.041 70 T HA 0.617 4.973 4.350 0.010 0.000 0.276 70 T C 0.370 175.091 174.700 0.037 0.000 0.948 70 T CA 0.669 62.786 62.100 0.028 0.000 0.885 70 T CB 0.388 69.258 68.868 0.004 0.000 1.175 70 T HN 1.631 nan 8.240 nan 0.000 0.529 71 A N 0.597 123.448 122.820 0.052 0.000 2.582 71 A HA 0.769 5.095 4.320 0.010 0.000 0.297 71 A C -2.175 175.523 177.584 0.190 0.000 1.059 71 A CA -0.764 51.322 52.037 0.082 0.000 0.705 71 A CB 1.406 20.431 19.000 0.042 0.000 1.279 71 A HN 0.504 nan 8.150 nan 0.000 0.404 72 I N 0.722 121.390 120.570 0.164 0.000 2.656 72 I HA 0.736 4.912 4.170 0.010 0.000 0.292 72 I C -1.287 174.889 176.117 0.099 0.000 1.144 72 I CA -0.378 61.030 61.300 0.180 0.000 1.038 72 I CB 1.933 40.004 38.000 0.118 0.000 1.244 72 I HN 1.140 nan 8.210 nan 0.000 0.420 73 C N 8.767 128.123 119.300 0.093 0.000 3.027 73 C HA 0.821 5.287 4.460 0.010 0.000 0.350 73 C C -1.408 173.619 174.990 0.063 0.000 1.042 73 C CA -0.118 58.940 59.018 0.066 0.000 1.350 73 C CB -0.500 27.277 27.740 0.062 0.000 1.809 73 C HN 0.829 nan 8.230 nan 0.000 0.513 74 V N 3.308 123.251 119.914 0.047 0.000 2.971 74 V HA 0.890 5.016 4.120 0.010 0.000 0.309 74 V C 0.083 176.208 176.094 0.050 0.000 1.130 74 V CA -0.176 62.151 62.300 0.045 0.000 0.964 74 V CB 1.443 33.279 31.823 0.022 0.000 1.029 74 V HN 0.825 nan 8.190 nan 0.000 0.427 75 T N -0.421 114.173 114.554 0.067 0.000 2.816 75 T HA 0.518 4.874 4.350 0.010 0.000 0.282 75 T C -0.229 174.561 174.700 0.150 0.000 0.993 75 T CA -0.153 62.001 62.100 0.091 0.000 0.994 75 T CB 0.865 69.783 68.868 0.083 0.000 1.025 75 T HN 1.160 nan 8.240 nan 0.000 0.529 76 H N 0.501 119.586 119.070 0.024 0.000 3.021 76 H HA 0.307 4.869 4.556 0.010 0.000 0.293 76 H C 0.192 175.534 175.328 0.024 0.000 1.244 76 H CA -0.612 55.451 56.048 0.025 0.000 1.596 76 H CB 0.660 30.427 29.762 0.009 0.000 1.720 76 H HN 0.901 nan 8.280 nan 0.000 0.537 77 T N 0.593 115.192 114.554 0.074 0.000 3.054 77 T HA 0.486 4.842 4.350 0.010 0.000 0.255 77 T C 0.534 175.208 174.700 -0.043 0.000 1.035 77 T CA 0.028 62.129 62.100 0.001 0.000 0.941 77 T CB 0.738 69.626 68.868 0.032 0.000 1.026 77 T HN 0.407 nan 8.240 nan 0.000 0.533 78 A N 0.692 123.469 122.820 -0.072 0.000 2.486 78 A HA 0.901 5.228 4.320 0.010 0.000 0.300 78 A C -0.564 176.943 177.584 -0.129 0.000 1.048 78 A CA -0.835 51.157 52.037 -0.075 0.000 0.696 78 A CB 1.377 20.355 19.000 -0.038 0.000 1.278 78 A HN 0.573 nan 8.150 nan 0.000 0.405 79 A N 0.780 123.540 122.820 -0.100 0.000 2.312 79 A HA 0.812 5.138 4.320 0.010 0.000 0.328 79 A C -0.044 177.547 177.584 0.012 0.000 1.158 79 A CA -0.375 51.619 52.037 -0.072 0.000 0.821 79 A CB 0.652 19.612 19.000 -0.067 0.000 1.170 79 A HN 0.863 nan 8.150 nan 0.000 0.490 80 T N 4.419 119.027 114.554 0.090 0.000 2.815 80 T HA 0.578 4.934 4.350 0.010 0.000 0.289 80 T C -2.740 171.997 174.700 0.062 0.000 1.000 80 T CA -0.880 61.264 62.100 0.073 0.000 0.958 80 T CB 1.444 70.376 68.868 0.106 0.000 0.944 80 T HN 0.548 nan 8.240 nan 0.000 0.442 81 P HA 0.395 nan 4.420 nan 0.000 0.276 81 P C -2.844 174.430 177.300 -0.043 0.000 1.261 81 P CA -2.137 60.963 63.100 0.000 0.000 0.800 81 P CB -0.478 31.214 31.700 -0.013 0.000 1.066 82 P HA 0.138 nan 4.420 nan 0.000 0.266 82 P C 0.960 178.190 177.300 -0.118 0.000 1.195 82 P CA 1.310 64.346 63.100 -0.108 0.000 0.768 82 P CB -0.112 31.536 31.700 -0.086 0.000 0.838 83 G N 0.878 109.577 108.800 -0.168 0.000 2.307 83 G HA2 -0.181 3.785 3.960 0.010 0.000 0.210 83 G HA3 -0.181 3.785 3.960 0.010 0.000 0.210 83 G C -0.350 174.458 174.900 -0.153 0.000 1.005 83 G CA -0.520 44.491 45.100 -0.148 0.000 0.634 83 G HN 0.414 nan 8.290 nan 0.000 0.496 84 L N 2.287 123.417 121.223 -0.155 0.000 2.417 84 L HA 0.576 4.922 4.340 0.010 0.000 0.268 84 L C 0.862 177.616 176.870 -0.194 0.000 1.158 84 L CA 0.242 54.996 54.840 -0.143 0.000 0.819 84 L CB 0.987 42.977 42.059 -0.115 0.000 1.112 84 L HN 0.101 nan 8.230 nan 0.000 0.458 85 T N 2.020 116.484 114.554 -0.150 0.000 2.743 85 T HA 0.410 4.766 4.350 0.010 0.000 0.293 85 T C -0.073 174.564 174.700 -0.105 0.000 0.945 85 T CA -0.409 61.598 62.100 -0.155 0.000 1.030 85 T CB 0.733 69.534 68.868 -0.112 0.000 0.912 85 T HN 0.236 nan 8.240 nan 0.000 0.483 86 V N 4.766 124.610 119.914 -0.117 0.000 2.406 86 V HA 0.295 4.421 4.120 0.010 0.000 0.272 86 V C 0.595 176.698 176.094 0.015 0.000 1.043 86 V CA -0.445 61.830 62.300 -0.041 0.000 0.915 86 V CB 1.254 33.027 31.823 -0.083 0.000 0.988 86 V HN 0.919 nan 8.190 nan 0.000 0.466 87 T N 5.139 119.725 114.554 0.054 0.000 2.756 87 T HA 0.467 4.823 4.350 0.010 0.000 0.290 87 T C -0.256 174.487 174.700 0.072 0.000 0.985 87 T CA -0.268 61.859 62.100 0.045 0.000 0.955 87 T CB 1.283 70.167 68.868 0.027 0.000 0.930 87 T HN 0.327 nan 8.240 nan 0.000 0.451 88 V N 4.350 124.312 119.914 0.080 0.000 2.394 88 V HA 0.444 4.570 4.120 0.010 0.000 0.282 88 V C 0.370 176.456 176.094 -0.012 0.000 1.031 88 V CA -0.550 61.793 62.300 0.071 0.000 0.881 88 V CB 1.759 33.656 31.823 0.122 0.000 0.982 88 V HN 0.920 nan 8.190 nan 0.000 0.451 89 T N 4.484 119.035 114.554 -0.006 0.000 2.797 89 T HA 0.710 5.066 4.350 0.010 0.000 0.279 89 T C -0.107 174.605 174.700 0.020 0.000 0.991 89 T CA -0.327 61.758 62.100 -0.026 0.000 0.979 89 T CB 1.555 70.421 68.868 -0.004 0.000 0.943 89 T HN 0.861 nan 8.240 nan 0.000 0.444 90 A N 2.943 125.784 122.820 0.034 0.000 2.304 90 A HA 0.658 4.985 4.320 0.010 0.000 0.314 90 A C -0.328 177.431 177.584 0.292 0.000 1.187 90 A CA -0.727 51.387 52.037 0.129 0.000 0.810 90 A CB 0.801 19.769 19.000 -0.054 0.000 1.183 90 A HN 0.822 nan 8.150 nan 0.000 0.487 91 E N 2.618 123.013 120.200 0.324 0.000 2.145 91 E HA 0.414 4.770 4.350 0.010 0.000 0.270 91 E C -1.129 175.640 176.600 0.282 0.000 0.906 91 E CA -0.813 55.752 56.400 0.274 0.000 0.761 91 E CB 1.098 30.881 29.700 0.140 0.000 1.116 91 E HN 0.642 nan 8.360 nan 0.000 0.408 92 L N 5.598 126.897 121.223 0.127 0.000 2.500 92 L HA 0.106 4.453 4.340 0.010 0.000 0.272 92 L C 0.794 177.531 176.870 -0.222 0.000 1.149 92 L CA 0.409 55.037 54.840 -0.354 0.000 0.897 92 L CB 0.312 42.015 42.059 -0.594 0.000 1.178 92 L HN 0.605 nan 8.230 nan 0.000 0.473 93 R N 2.306 122.678 120.500 -0.214 0.000 2.112 93 R HA 0.251 4.597 4.340 0.010 0.000 0.216 93 R C 0.141 176.341 176.300 -0.168 0.000 1.080 93 R CA 0.917 56.938 56.100 -0.130 0.000 0.996 93 R CB -0.331 29.930 30.300 -0.064 0.000 0.902 93 R HN 0.842 nan 8.270 nan 0.000 0.449 94 S N -1.634 113.916 115.700 -0.249 0.000 2.586 94 S HA 0.405 4.881 4.470 0.010 0.000 0.277 94 S C -1.130 173.311 174.600 -0.264 0.000 1.131 94 S CA -0.990 57.081 58.200 -0.214 0.000 0.848 94 S CB 1.845 64.963 63.200 -0.138 0.000 1.091 94 S HN -0.184 nan 8.310 nan 0.000 0.453 95 V N 1.562 121.350 119.914 -0.210 0.000 2.443 95 V HA 0.589 4.716 4.120 0.010 0.000 0.293 95 V C -0.706 175.315 176.094 -0.122 0.000 1.021 95 V CA -0.401 61.786 62.300 -0.188 0.000 0.848 95 V CB 1.288 32.996 31.823 -0.192 0.000 0.998 95 V HN 0.958 nan 8.190 nan 0.000 0.424 96 E N 3.602 123.742 120.200 -0.100 0.000 2.331 96 E HA 0.553 4.909 4.350 0.010 0.000 0.243 96 E C 0.849 177.418 176.600 -0.053 0.000 0.925 96 E CA 0.165 56.524 56.400 -0.069 0.000 0.760 96 E CB 1.696 31.360 29.700 -0.061 0.000 1.254 96 E HN 0.947 nan 8.360 nan 0.000 0.419 97 G N 3.509 112.282 108.800 -0.045 0.000 2.646 97 G HA2 -0.436 3.530 3.960 0.010 0.000 0.324 97 G HA3 -0.436 3.530 3.960 0.010 0.000 0.324 97 G C 0.777 175.657 174.900 -0.033 0.000 1.195 97 G CA 0.583 45.664 45.100 -0.032 0.000 0.976 97 G HN 0.585 nan 8.290 nan 0.000 0.546 98 R N 0.510 120.996 120.500 -0.022 0.000 2.334 98 R HA 0.237 4.583 4.340 0.010 0.000 0.216 98 R C 0.643 176.928 176.300 -0.025 0.000 0.905 98 R CA -0.290 55.800 56.100 -0.016 0.000 1.064 98 R CB 0.301 30.601 30.300 0.000 0.000 1.046 98 R HN 0.109 nan 8.270 nan 0.000 0.508 99 R N 1.599 122.075 120.500 -0.040 0.000 2.210 99 R HA 0.208 4.554 4.340 0.010 0.000 0.338 99 R C -0.774 175.473 176.300 -0.089 0.000 1.062 99 R CA -0.482 55.588 56.100 -0.051 0.000 0.902 99 R CB 0.643 30.915 30.300 -0.046 0.000 1.050 99 R HN -0.043 nan 8.270 nan 0.000 0.461 100 L N 1.495 122.665 121.223 -0.088 0.000 2.275 100 L HA 0.263 4.609 4.340 0.010 0.000 0.288 100 L C 0.577 177.326 176.870 -0.202 0.000 1.046 100 L CA 0.199 54.922 54.840 -0.194 0.000 0.805 100 L CB 1.708 43.682 42.059 -0.140 0.000 1.193 100 L HN 0.413 nan 8.230 nan 0.000 0.426 101 S N 2.870 118.386 115.700 -0.307 0.000 2.451 101 S HA 0.687 5.163 4.470 0.010 0.000 0.301 101 S C -1.442 172.970 174.600 -0.314 0.000 1.116 101 S CA -0.498 57.590 58.200 -0.186 0.000 1.093 101 S CB 0.407 63.542 63.200 -0.108 0.000 1.017 101 S HN 0.379 nan 8.310 nan 0.000 0.482 102 W N 2.838 124.127 121.300 -0.019 0.000 2.761 102 W HA 0.615 5.278 4.660 0.005 0.000 0.340 102 W C -0.002 176.542 176.519 0.042 0.000 1.072 102 W CA -1.023 56.336 57.345 0.023 0.000 1.215 102 W CB 0.884 30.383 29.460 0.064 0.000 1.420 102 W HN 0.594 nan 8.180 nan 0.000 0.519 103 R N 2.034 122.692 120.500 0.263 0.000 2.297 103 R HA 0.634 4.981 4.340 0.010 0.000 0.308 103 R C -1.067 175.354 176.300 0.202 0.000 1.029 103 R CA -0.413 55.798 56.100 0.185 0.000 0.929 103 R CB 0.620 30.989 30.300 0.116 0.000 1.046 103 R HN 0.445 nan 8.270 nan 0.000 0.461 104 V N 1.552 121.562 119.914 0.159 0.000 2.680 104 V HA 0.896 5.022 4.120 0.010 0.000 0.309 104 V C -0.826 175.322 176.094 0.089 0.000 1.052 104 V CA -0.391 61.980 62.300 0.119 0.000 0.908 104 V CB 1.816 33.700 31.823 0.100 0.000 1.001 104 V HN 0.943 nan 8.190 nan 0.000 0.431 105 S N 2.102 117.848 115.700 0.077 0.000 2.537 105 S HA 0.965 5.441 4.470 0.010 0.000 0.270 105 S C -0.652 174.001 174.600 0.088 0.000 1.142 105 S CA -0.154 58.094 58.200 0.080 0.000 0.870 105 S CB 1.656 64.903 63.200 0.077 0.000 1.112 105 S HN 2.404 nan 8.310 nan 0.000 0.466 106 A N 1.994 124.882 122.820 0.113 0.000 2.475 106 A HA 0.853 5.179 4.320 0.010 0.000 0.301 106 A C -1.256 176.441 177.584 0.188 0.000 1.059 106 A CA -0.557 51.564 52.037 0.139 0.000 0.710 106 A CB 1.499 20.583 19.000 0.140 0.000 1.288 106 A HN 0.993 nan 8.150 nan 0.000 0.408 107 H N 0.906 120.011 119.070 0.059 0.000 2.806 107 H HA 0.355 4.917 4.556 0.010 0.000 0.367 107 H C -1.238 174.108 175.328 0.030 0.000 1.136 107 H CA -0.185 55.890 56.048 0.044 0.000 1.178 107 H CB 2.305 32.081 29.762 0.022 0.000 1.718 107 H HN 0.795 nan 8.280 nan 0.000 0.540 108 D N 1.747 122.056 120.400 -0.152 0.000 2.559 108 D HA 0.176 4.822 4.640 0.010 0.000 0.234 108 D C 1.391 177.663 176.300 -0.047 0.000 1.226 108 D CA 0.328 54.286 54.000 -0.070 0.000 0.830 108 D CB 0.274 41.028 40.800 -0.078 0.000 1.028 108 D HN 0.927 nan 8.370 nan 0.000 0.492 109 G N -0.698 108.160 108.800 0.098 0.000 2.267 109 G HA2 -0.363 3.603 3.960 0.010 0.000 0.257 109 G HA3 -0.363 3.603 3.960 0.010 0.000 0.257 109 G C 0.899 175.839 174.900 0.067 0.000 0.998 109 G CA 0.546 45.741 45.100 0.159 0.000 0.620 109 G HN 0.378 nan 8.290 nan 0.000 0.529 110 V N -0.031 119.806 119.914 -0.129 0.000 2.854 110 V HA 0.300 4.426 4.120 0.010 0.000 0.236 110 V C 0.663 176.646 176.094 -0.186 0.000 1.157 110 V CA 1.542 63.782 62.300 -0.100 0.000 1.187 110 V CB 0.361 32.135 31.823 -0.081 0.000 0.949 110 V HN 0.385 nan 8.190 nan 0.000 0.488 111 D N 0.005 120.195 120.400 -0.350 0.000 2.527 111 D HA 0.308 4.954 4.640 0.010 0.000 0.233 111 D C -0.654 175.323 176.300 -0.539 0.000 1.063 111 D CA -0.392 53.428 54.000 -0.300 0.000 0.880 111 D CB 2.480 43.201 40.800 -0.132 0.000 1.457 111 D HN 0.267 nan 8.370 nan 0.000 0.475 112 E N 0.965 121.033 120.200 -0.219 0.000 2.392 112 E HA 0.119 4.475 4.350 0.010 0.000 0.264 112 E C 0.685 177.288 176.600 0.005 0.000 1.024 112 E CA -0.040 56.362 56.400 0.003 0.000 0.903 112 E CB 0.597 30.399 29.700 0.170 0.000 0.963 112 E HN 0.542 nan 8.360 nan 0.000 0.432 113 I N 0.438 121.054 120.570 0.076 0.000 4.403 113 I HA 0.508 4.685 4.170 0.010 0.000 0.331 113 I C 0.482 176.749 176.117 0.250 0.000 1.327 113 I CA -0.237 61.156 61.300 0.154 0.000 1.175 113 I CB 1.031 39.165 38.000 0.223 0.000 1.165 113 I HN 0.429 nan 8.210 nan 0.000 0.413 114 G N 0.994 109.896 108.800 0.171 0.000 2.596 114 G HA2 0.538 4.504 3.960 0.010 0.000 0.296 114 G HA3 0.538 4.504 3.960 0.010 0.000 0.296 114 G C -1.285 173.675 174.900 0.100 0.000 1.513 114 G CA 0.112 45.295 45.100 0.139 0.000 0.851 114 G HN 0.387 nan 8.290 nan 0.000 0.548 115 S N -0.644 115.106 115.700 0.084 0.000 2.588 115 S HA 1.007 5.483 4.470 0.010 0.000 0.269 115 S C 0.111 174.753 174.600 0.070 0.000 1.157 115 S CA 0.266 58.512 58.200 0.076 0.000 0.824 115 S CB 1.760 65.006 63.200 0.077 0.000 1.126 115 S HN 2.728 nan 8.310 nan 0.000 0.464 116 G N 0.496 109.342 108.800 0.075 0.000 2.347 116 G HA2 0.459 4.425 3.960 0.010 0.000 0.224 116 G HA3 0.459 4.425 3.960 0.010 0.000 0.224 116 G C -0.600 174.360 174.900 0.100 0.000 1.318 116 G CA 0.266 45.412 45.100 0.077 0.000 1.016 116 G HN 1.953 nan 8.290 nan 0.000 0.469 117 T N -2.837 111.783 114.554 0.111 0.000 2.916 117 T HA 0.735 5.091 4.350 0.010 0.000 0.292 117 T C -0.968 173.861 174.700 0.214 0.000 1.064 117 T CA -0.316 61.875 62.100 0.152 0.000 1.011 117 T CB 2.330 71.266 68.868 0.113 0.000 1.152 117 T HN 1.634 nan 8.240 nan 0.000 0.510 118 H N -0.419 118.736 119.070 0.142 0.000 2.856 118 H HA 0.619 5.181 4.556 0.011 0.000 0.355 118 H C -1.270 174.192 175.328 0.223 0.000 1.079 118 H CA -0.512 55.619 56.048 0.138 0.000 1.240 118 H CB 1.937 31.752 29.762 0.089 0.000 1.701 118 H HN 0.878 nan 8.280 nan 0.000 0.527 119 E N 4.142 124.151 120.200 -0.318 0.000 2.195 119 E HA 0.536 4.892 4.350 0.010 0.000 0.271 119 E C -0.725 175.635 176.600 -0.400 0.000 0.923 119 E CA -0.864 55.397 56.400 -0.233 0.000 0.790 119 E CB 1.143 30.795 29.700 -0.081 0.000 1.155 119 E HN 0.644 nan 8.360 nan 0.000 0.402 120 R N 1.298 121.699 120.500 -0.165 0.000 2.867 120 R HA 0.749 5.095 4.340 0.010 0.000 0.268 120 R C -1.426 174.862 176.300 -0.020 0.000 1.014 120 R CA -1.089 54.964 56.100 -0.078 0.000 0.946 120 R CB 2.128 32.450 30.300 0.036 0.000 1.208 120 R HN 0.452 nan 8.270 nan 0.000 0.477 121 A N 1.328 124.136 122.820 -0.019 0.000 2.343 121 A HA 0.497 4.823 4.320 0.010 0.000 0.308 121 A C -0.453 177.117 177.584 -0.023 0.000 1.092 121 A CA -0.697 51.329 52.037 -0.019 0.000 0.751 121 A CB 1.303 20.289 19.000 -0.024 0.000 1.203 121 A HN 0.377 nan 8.150 nan 0.000 0.452 122 V N 3.936 123.847 119.914 -0.004 0.000 2.572 122 V HA 0.338 4.464 4.120 0.010 0.000 0.291 122 V C 0.427 176.516 176.094 -0.007 0.000 1.039 122 V CA 0.336 62.636 62.300 0.001 0.000 1.055 122 V CB -0.035 31.800 31.823 0.021 0.000 0.969 122 V HN 0.769 nan 8.190 nan 0.000 0.482 123 I N 0.983 121.536 120.570 -0.027 0.000 2.934 123 I HA 0.573 4.749 4.170 0.010 0.000 0.306 123 I C -0.394 175.753 176.117 0.050 0.000 1.110 123 I CA -0.907 60.387 61.300 -0.009 0.000 1.019 123 I CB 2.316 40.221 38.000 -0.157 0.000 1.227 123 I HN 0.618 nan 8.210 nan 0.000 0.434 124 H N 4.429 123.519 119.070 0.033 0.000 2.604 124 H HA 0.289 4.851 4.556 0.009 0.000 0.306 124 H C -0.140 175.237 175.328 0.082 0.000 1.075 124 H CA -0.334 55.744 56.048 0.050 0.000 1.357 124 H CB 1.786 31.583 29.762 0.058 0.000 1.426 124 H HN 0.669 nan 8.280 nan 0.000 0.470 125 L N 4.490 125.565 121.223 -0.246 0.000 1.976 125 L HA -0.161 4.185 4.340 0.010 0.000 0.209 125 L C 2.576 179.492 176.870 0.077 0.000 1.071 125 L CA 1.523 56.324 54.840 -0.065 0.000 0.746 125 L CB -0.905 41.085 42.059 -0.115 0.000 0.890 125 L HN 0.584 nan 8.230 nan 0.000 0.432 126 E N 0.231 120.423 120.200 -0.014 0.000 2.077 126 E HA -0.190 4.167 4.350 0.010 0.000 0.193 126 E C 2.179 178.954 176.600 0.291 0.000 0.989 126 E CA 1.370 57.868 56.400 0.164 0.000 0.800 126 E CB -0.043 29.770 29.700 0.188 0.000 0.746 126 E HN 0.327 nan 8.360 nan 0.000 0.452 127 K N -0.789 119.941 120.400 0.551 0.000 2.026 127 K HA -0.133 4.194 4.320 0.010 0.000 0.208 127 K C 2.135 178.862 176.600 0.211 0.000 1.048 127 K CA 1.491 57.940 56.287 0.270 0.000 0.929 127 K CB -0.437 32.142 32.500 0.131 0.000 0.713 127 K HN 0.152 nan 8.250 nan 0.000 0.439 128 F N 2.472 122.499 119.950 0.127 0.000 2.134 128 F HA -0.245 4.286 4.527 0.006 0.000 0.299 128 F C 1.689 177.518 175.800 0.048 0.000 1.097 128 F CA 1.422 59.464 58.000 0.070 0.000 1.264 128 F CB -0.163 38.874 39.000 0.062 0.000 1.001 128 F HN 0.036 nan 8.300 nan 0.000 0.479 129 N N 1.159 119.961 118.700 0.170 0.000 2.061 129 N HA -0.227 4.519 4.740 0.010 0.000 0.193 129 N C 2.087 177.558 175.510 -0.067 0.000 1.030 129 N CA 1.612 54.681 53.050 0.031 0.000 0.856 129 N CB -1.111 37.431 38.487 0.093 0.000 1.023 129 N HN 0.453 nan 8.380 nan 0.000 0.424 130 A N 1.573 124.384 122.820 -0.015 0.000 1.884 130 A HA -0.260 4.066 4.320 0.010 0.000 0.219 130 A C 2.185 179.713 177.584 -0.093 0.000 1.197 130 A CA 1.858 53.876 52.037 -0.032 0.000 0.637 130 A CB -0.690 18.311 19.000 0.003 0.000 0.827 130 A HN 0.271 nan 8.150 nan 0.000 0.450 131 K N -0.734 119.576 120.400 -0.150 0.000 2.020 131 K HA -0.145 4.181 4.320 0.010 0.000 0.212 131 K C 1.948 178.392 176.600 -0.260 0.000 1.050 131 K CA 1.862 58.023 56.287 -0.210 0.000 0.929 131 K CB -0.463 31.862 32.500 -0.292 0.000 0.714 131 K HN 0.315 nan 8.250 nan 0.000 0.443 132 V N 1.265 120.944 119.914 -0.391 0.000 2.392 132 V HA -0.250 3.876 4.120 0.010 0.000 0.249 132 V C 2.276 178.278 176.094 -0.154 0.000 1.059 132 V CA 1.669 63.782 62.300 -0.311 0.000 1.051 132 V CB -0.525 31.107 31.823 -0.318 0.000 0.658 132 V HN 0.331 nan 8.190 nan 0.000 0.455 133 R N -0.290 120.138 120.500 -0.120 0.000 2.120 133 R HA -0.192 4.154 4.340 0.010 0.000 0.234 133 R C 2.351 178.616 176.300 -0.059 0.000 1.123 133 R CA 1.452 57.511 56.100 -0.068 0.000 0.975 133 R CB -0.312 29.960 30.300 -0.047 0.000 0.866 133 R HN 0.607 nan 8.270 nan 0.000 0.446 134 Q N 0.147 119.905 119.800 -0.071 0.000 2.291 134 Q HA -0.136 4.210 4.340 0.010 0.000 0.206 134 Q C 1.633 177.603 176.000 -0.051 0.000 0.976 134 Q CA 1.113 56.883 55.803 -0.055 0.000 0.875 134 Q CB 0.099 28.803 28.738 -0.057 0.000 0.927 134 Q HN 0.168 nan 8.270 nan 0.000 0.450 135 K N 0.151 120.513 120.400 -0.063 0.000 2.358 135 K HA 0.088 4.415 4.320 0.010 0.000 0.200 135 K C -0.487 176.091 176.600 -0.037 0.000 1.030 135 K CA 0.104 56.362 56.287 -0.050 0.000 1.097 135 K CB 0.769 33.231 32.500 -0.063 0.000 0.862 135 K HN -0.020 nan 8.250 nan 0.000 0.534 136 T N 2.928 117.461 114.554 -0.035 0.000 2.845 136 T HA 0.309 4.665 4.350 0.010 0.000 0.288 136 T C -2.021 172.669 174.700 -0.016 0.000 0.980 136 T CA -1.231 60.855 62.100 -0.024 0.000 1.071 136 T CB 1.391 70.245 68.868 -0.024 0.000 0.941 136 T HN 0.146 nan 8.240 nan 0.000 0.487 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 137 P CB 0.000 31.697 31.700 -0.004 0.000 0.726