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 1f4v_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.518 177.584 -0.110 0.000 1.274 2 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 2 A CB 0.000 18.831 19.000 -0.282 0.000 0.831 3 D N 0.511 120.878 120.400 -0.055 0.000 2.362 3 D HA 0.241 4.881 4.640 0.000 0.000 0.242 3 D C 0.268 176.564 176.300 -0.007 0.000 1.132 3 D CA -0.026 53.949 54.000 -0.042 0.000 0.907 3 D CB 0.620 41.406 40.800 -0.024 0.000 1.195 3 D HN 0.557 nan 8.370 nan 0.000 0.429 4 K N -0.091 120.237 120.400 -0.120 0.000 2.555 4 K HA -0.055 4.265 4.320 0.000 0.000 0.193 4 K C 0.808 177.447 176.600 0.064 0.000 1.032 4 K CA 0.478 56.648 56.287 -0.195 0.000 1.004 4 K CB 0.210 32.556 32.500 -0.256 0.000 0.804 4 K HN 0.366 nan 8.250 nan 0.000 0.496 5 E N 0.813 121.064 120.200 0.085 0.000 2.479 5 E HA 0.037 4.387 4.350 0.000 0.000 0.193 5 E C 0.380 177.068 176.600 0.145 0.000 1.049 5 E CA -0.076 56.383 56.400 0.099 0.000 0.870 5 E CB 0.110 29.833 29.700 0.037 0.000 0.944 5 E HN 0.316 nan 8.360 nan 0.000 0.492 6 L N 2.007 123.366 121.223 0.227 0.000 2.578 6 L HA -0.048 4.292 4.340 0.000 0.000 0.279 6 L C 0.412 177.384 176.870 0.169 0.000 1.227 6 L CA 0.440 55.369 54.840 0.149 0.000 0.900 6 L CB 0.445 42.595 42.059 0.152 0.000 1.144 6 L HN -0.189 nan 8.230 nan 0.000 0.496 7 K N 5.068 125.485 120.400 0.030 0.000 2.262 7 K HA 0.312 4.632 4.320 0.000 0.000 0.282 7 K C -1.203 175.480 176.600 0.138 0.000 1.066 7 K CA -0.500 55.835 56.287 0.080 0.000 0.901 7 K CB 0.532 32.957 32.500 -0.124 0.000 1.089 7 K HN 0.335 nan 8.250 nan 0.000 0.476 8 F N 3.704 123.790 119.950 0.228 0.000 2.397 8 F HA 0.370 4.897 4.527 0.000 0.000 0.331 8 F C -0.104 175.881 175.800 0.308 0.000 1.090 8 F CA -0.990 57.158 58.000 0.248 0.000 1.065 8 F CB 1.100 40.144 39.000 0.073 0.000 1.184 8 F HN 0.308 nan 8.300 nan 0.000 0.499 9 L N 3.545 124.975 121.223 0.345 0.000 2.319 9 L HA 0.618 4.958 4.340 0.000 0.000 0.281 9 L C -1.195 175.736 176.870 0.100 0.000 1.005 9 L CA -0.527 54.355 54.840 0.071 0.000 0.828 9 L CB 1.322 43.143 42.059 -0.397 0.000 1.227 9 L HN 0.336 nan 8.230 nan 0.000 0.415 10 V N 6.286 126.253 119.914 0.089 0.000 2.333 10 V HA 0.424 4.544 4.120 0.000 0.000 0.274 10 V C -0.345 175.764 176.094 0.024 0.000 1.028 10 V CA -0.545 61.791 62.300 0.060 0.000 0.851 10 V CB 1.463 33.315 31.823 0.049 0.000 1.000 10 V HN 0.504 nan 8.190 nan 0.000 0.456 11 V N 4.601 124.521 119.914 0.011 0.000 2.334 11 V HA 0.617 4.737 4.120 0.000 0.000 0.281 11 V C -0.432 175.674 176.094 0.022 0.000 1.016 11 V CA -0.327 61.974 62.300 0.001 0.000 0.832 11 V CB 1.475 33.280 31.823 -0.030 0.000 0.999 11 V HN 0.895 nan 8.190 nan 0.000 0.439 12 D N 2.811 123.236 120.400 0.043 0.000 2.803 12 D HA 0.145 4.785 4.640 0.000 0.000 0.218 12 D C -0.106 176.251 176.300 0.095 0.000 1.245 12 D CA -0.283 53.765 54.000 0.080 0.000 0.821 12 D CB 2.809 43.672 40.800 0.106 0.000 1.626 12 D HN 0.606 nan 8.370 nan 0.000 0.487 13 D N 1.449 121.920 120.400 0.118 0.000 2.317 13 D HA -0.092 4.548 4.640 0.000 0.000 0.211 13 D C 0.738 177.160 176.300 0.204 0.000 0.966 13 D CA -0.020 54.053 54.000 0.122 0.000 0.876 13 D CB -0.029 40.828 40.800 0.094 0.000 0.927 13 D HN 0.110 nan 8.370 nan 0.000 0.519 14 F N 3.160 123.127 119.950 0.030 0.000 2.423 14 F HA 0.225 4.752 4.527 0.000 0.000 0.356 14 F C 1.536 177.352 175.800 0.027 0.000 1.170 14 F CA -1.759 56.258 58.000 0.028 0.000 1.163 14 F CB 0.557 39.576 39.000 0.032 0.000 1.318 14 F HN -0.114 nan 8.300 nan 0.000 0.569 15 S N 1.755 117.472 115.700 0.029 0.000 2.402 15 S HA -0.223 4.247 4.470 0.000 0.000 0.233 15 S C 1.863 176.298 174.600 -0.275 0.000 1.030 15 S CA 1.839 59.984 58.200 -0.092 0.000 1.003 15 S CB -0.788 62.389 63.200 -0.039 0.000 0.813 15 S HN 0.636 nan 8.310 nan 0.000 0.477 16 T N 1.911 116.072 114.554 -0.656 0.000 2.746 16 T HA -0.029 4.321 4.350 0.000 0.000 0.267 16 T C 1.696 176.101 174.700 -0.492 0.000 1.039 16 T CA 1.764 63.437 62.100 -0.713 0.000 1.142 16 T CB -0.417 67.702 68.868 -1.248 0.000 0.866 16 T HN 0.433 nan 8.240 nan 0.000 0.444 17 M N 1.115 120.418 119.600 -0.495 0.000 2.200 17 M HA 0.076 4.556 4.480 0.000 0.000 0.265 17 M C 2.052 178.335 176.300 -0.028 0.000 1.066 17 M CA 1.361 56.596 55.300 -0.109 0.000 1.127 17 M CB -0.296 32.381 32.600 0.129 0.000 1.379 17 M HN 0.009 nan 8.290 nan 0.000 0.420 18 R N -0.894 119.577 120.500 -0.047 0.000 2.096 18 R HA -0.131 4.210 4.340 0.000 0.000 0.235 18 R C 2.437 178.722 176.300 -0.026 0.000 1.127 18 R CA 1.619 57.712 56.100 -0.011 0.000 0.968 18 R CB -0.558 29.739 30.300 -0.006 0.000 0.861 18 R HN 0.432 nan 8.270 nan 0.000 0.440 19 R N 1.097 121.557 120.500 -0.066 0.000 2.096 19 R HA -0.079 4.261 4.340 0.000 0.000 0.235 19 R C 2.197 178.471 176.300 -0.043 0.000 1.127 19 R CA 1.220 57.285 56.100 -0.058 0.000 0.968 19 R CB -0.155 30.093 30.300 -0.086 0.000 0.861 19 R HN 0.173 nan 8.270 nan 0.000 0.440 20 I N 0.116 120.658 120.570 -0.046 0.000 2.179 20 I HA -0.258 3.912 4.170 0.000 0.000 0.242 20 I C 2.163 178.305 176.117 0.042 0.000 1.088 20 I CA 1.047 62.337 61.300 -0.016 0.000 1.357 20 I CB -0.162 37.820 38.000 -0.029 0.000 1.051 20 I HN 0.042 nan 8.210 nan 0.000 0.409 21 V N 0.803 120.760 119.914 0.073 0.000 2.490 21 V HA -0.261 3.859 4.120 0.000 0.000 0.250 21 V C 2.592 178.670 176.094 -0.027 0.000 1.061 21 V CA 1.822 64.157 62.300 0.057 0.000 1.064 21 V CB -0.798 31.045 31.823 0.033 0.000 0.670 21 V HN 0.416 nan 8.190 nan 0.000 0.461 22 R N 0.330 120.815 120.500 -0.025 0.000 2.073 22 R HA -0.121 4.219 4.340 0.000 0.000 0.229 22 R C 2.147 178.426 176.300 -0.034 0.000 1.120 22 R CA 1.822 57.898 56.100 -0.040 0.000 0.967 22 R CB -0.314 29.976 30.300 -0.017 0.000 0.862 22 R HN 0.648 nan 8.270 nan 0.000 0.436 23 N N 0.261 118.949 118.700 -0.020 0.000 2.036 23 N HA -0.207 4.533 4.740 0.000 0.000 0.195 23 N C 1.860 177.363 175.510 -0.011 0.000 1.037 23 N CA 1.699 54.740 53.050 -0.015 0.000 0.855 23 N CB -0.144 38.333 38.487 -0.016 0.000 1.033 23 N HN 0.160 nan 8.380 nan 0.000 0.423 24 L N 1.061 122.282 121.223 -0.004 0.000 1.994 24 L HA -0.190 4.151 4.340 0.000 0.000 0.208 24 L C 2.355 179.214 176.870 -0.018 0.000 1.071 24 L CA 1.030 55.873 54.840 0.004 0.000 0.745 24 L CB -0.775 41.306 42.059 0.038 0.000 0.892 24 L HN 0.232 nan 8.230 nan 0.000 0.431 25 L N 0.204 121.377 121.223 -0.084 0.000 1.997 25 L HA -0.318 4.022 4.340 0.000 0.000 0.216 25 L C 2.780 179.665 176.870 0.025 0.000 1.074 25 L CA 1.902 56.665 54.840 -0.129 0.000 0.763 25 L CB -0.637 41.210 42.059 -0.354 0.000 0.890 25 L HN 0.338 nan 8.230 nan 0.000 0.434 26 K N -0.236 120.163 120.400 -0.001 0.000 2.147 26 K HA -0.231 4.089 4.320 0.000 0.000 0.205 26 K C 2.134 178.737 176.600 0.006 0.000 1.049 26 K CA 1.249 57.543 56.287 0.013 0.000 0.936 26 K CB -0.015 32.486 32.500 0.002 0.000 0.722 26 K HN 0.178 nan 8.250 nan 0.000 0.446 27 E N 1.140 121.345 120.200 0.008 0.000 2.106 27 E HA -0.140 4.210 4.350 0.000 0.000 0.192 27 E C 1.853 178.459 176.600 0.011 0.000 0.984 27 E CA 0.942 57.345 56.400 0.006 0.000 0.806 27 E CB -0.030 29.675 29.700 0.009 0.000 0.750 27 E HN 0.417 nan 8.360 nan 0.000 0.458 28 L N -1.122 120.129 121.223 0.047 0.000 2.478 28 L HA 0.028 4.368 4.340 0.000 0.000 0.223 28 L C 1.753 178.577 176.870 -0.077 0.000 1.140 28 L CA 0.813 55.695 54.840 0.070 0.000 0.842 28 L CB -0.018 42.182 42.059 0.235 0.000 0.953 28 L HN 0.383 nan 8.230 nan 0.000 0.452 29 G N -0.818 107.915 108.800 -0.111 0.000 2.428 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.199 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.199 29 G C 0.098 174.817 174.900 -0.302 0.000 1.005 29 G CA -0.638 44.299 45.100 -0.271 0.000 0.671 29 G HN 0.111 nan 8.290 nan 0.000 0.485 30 F N 2.708 122.648 119.950 -0.018 0.000 2.466 30 F HA 0.436 4.963 4.527 0.000 0.000 0.363 30 F C 1.285 177.075 175.800 -0.017 0.000 1.109 30 F CA -0.343 57.664 58.000 0.011 0.000 1.161 30 F CB 0.663 39.642 39.000 -0.036 0.000 1.117 30 F HN -0.044 nan 8.300 nan 0.000 0.539 31 N N 1.499 120.289 118.700 0.151 0.000 2.282 31 N HA -0.073 4.667 4.740 0.000 0.000 0.185 31 N C 0.158 175.742 175.510 0.123 0.000 1.099 31 N CA 0.214 53.322 53.050 0.097 0.000 0.878 31 N CB 0.167 38.683 38.487 0.048 0.000 0.993 31 N HN 0.462 nan 8.380 nan 0.000 0.481 32 N N 1.804 120.619 118.700 0.191 0.000 3.034 32 N HA 0.122 4.862 4.740 0.000 0.000 0.265 32 N C -1.274 174.388 175.510 0.254 0.000 1.166 32 N CA 0.105 53.263 53.050 0.180 0.000 1.081 32 N CB 0.316 38.898 38.487 0.158 0.000 1.378 32 N HN -0.202 nan 8.380 nan 0.000 0.520 33 V N 2.047 122.080 119.914 0.198 0.000 2.540 33 V HA 0.429 4.549 4.120 0.000 0.000 0.302 33 V C -0.078 176.128 176.094 0.186 0.000 1.035 33 V CA -0.800 61.632 62.300 0.220 0.000 0.873 33 V CB 2.184 34.073 31.823 0.111 0.000 0.992 33 V HN 0.289 nan 8.190 nan 0.000 0.428 34 E N 2.624 122.973 120.200 0.249 0.000 2.320 34 E HA 0.647 4.997 4.350 0.000 0.000 0.264 34 E C -0.961 175.725 176.600 0.142 0.000 0.923 34 E CA -0.733 55.792 56.400 0.209 0.000 0.796 34 E CB 2.767 32.665 29.700 0.330 0.000 1.262 34 E HN 0.710 nan 8.360 nan 0.000 0.428 35 E N -0.000 120.255 120.200 0.092 0.000 2.256 35 E HA 0.739 5.089 4.350 0.000 0.000 0.267 35 E C -1.164 175.452 176.600 0.027 0.000 0.892 35 E CA -1.014 55.416 56.400 0.050 0.000 0.775 35 E CB 2.308 32.032 29.700 0.040 0.000 1.207 35 E HN 0.467 nan 8.360 nan 0.000 0.420 36 A N 1.293 124.117 122.820 0.007 0.000 2.498 36 A HA 0.337 4.657 4.320 0.000 0.000 0.298 36 A C 0.085 177.674 177.584 0.009 0.000 1.075 36 A CA -0.677 51.357 52.037 -0.005 0.000 0.714 36 A CB 1.063 20.039 19.000 -0.040 0.000 1.299 36 A HN 0.841 nan 8.150 nan 0.000 0.407 37 E N 0.278 120.487 120.200 0.014 0.000 2.476 37 E HA 0.242 4.592 4.350 0.000 0.000 0.199 37 E C -0.380 176.236 176.600 0.026 0.000 1.021 37 E CA 0.569 56.986 56.400 0.028 0.000 0.907 37 E CB 0.103 29.823 29.700 0.034 0.000 0.974 37 E HN 0.683 nan 8.360 nan 0.000 0.489 38 D N -1.825 118.580 120.400 0.009 0.000 2.738 38 D HA 0.139 4.779 4.640 0.000 0.000 0.308 38 D C 0.903 177.191 176.300 -0.020 0.000 1.311 38 D CA -0.238 53.764 54.000 0.003 0.000 0.799 38 D CB 0.181 40.987 40.800 0.010 0.000 1.332 38 D HN -0.128 nan 8.370 nan 0.000 0.441 39 G N -0.318 108.465 108.800 -0.029 0.000 2.459 39 G HA2 -0.203 3.758 3.960 0.000 0.000 0.217 39 G HA3 -0.203 3.758 3.960 0.000 0.000 0.217 39 G C 1.425 176.299 174.900 -0.042 0.000 1.183 39 G CA 1.774 46.845 45.100 -0.049 0.000 0.776 39 G HN 0.362 nan 8.290 nan 0.000 0.552 40 V N 1.566 121.463 119.914 -0.028 0.000 2.231 40 V HA -0.233 3.887 4.120 0.000 0.000 0.248 40 V C 2.587 178.668 176.094 -0.022 0.000 1.054 40 V CA 2.392 64.679 62.300 -0.022 0.000 1.015 40 V CB -0.577 31.240 31.823 -0.011 0.000 0.638 40 V HN 0.438 nan 8.190 nan 0.000 0.444 41 D N 0.216 120.605 120.400 -0.017 0.000 2.133 41 D HA -0.189 4.451 4.640 0.000 0.000 0.195 41 D C 2.109 178.389 176.300 -0.033 0.000 0.997 41 D CA 1.892 55.883 54.000 -0.015 0.000 0.840 41 D CB -0.193 40.603 40.800 -0.006 0.000 0.947 41 D HN 0.393 nan 8.370 nan 0.000 0.452 42 A N 0.438 123.227 122.820 -0.053 0.000 1.858 42 A HA -0.125 4.195 4.320 0.000 0.000 0.216 42 A C 2.655 180.176 177.584 -0.104 0.000 1.190 42 A CA 1.541 53.520 52.037 -0.096 0.000 0.617 42 A CB -1.022 17.917 19.000 -0.101 0.000 0.827 42 A HN 0.375 nan 8.150 nan 0.000 0.443 43 L N -0.044 121.134 121.223 -0.075 0.000 2.042 43 L HA -0.255 4.085 4.340 0.000 0.000 0.210 43 L C 2.368 179.216 176.870 -0.036 0.000 1.076 43 L CA 1.400 56.204 54.840 -0.060 0.000 0.749 43 L CB -0.776 41.255 42.059 -0.046 0.000 0.893 43 L HN 0.437 nan 8.230 nan 0.000 0.432 44 N N 0.385 119.071 118.700 -0.024 0.000 2.120 44 N HA -0.177 4.563 4.740 0.000 0.000 0.188 44 N C 1.746 177.266 175.510 0.017 0.000 1.024 44 N CA 1.329 54.379 53.050 -0.001 0.000 0.852 44 N CB -0.144 38.345 38.487 0.003 0.000 1.003 44 N HN 0.430 nan 8.380 nan 0.000 0.424 45 K N 0.729 121.130 120.400 0.002 0.000 2.217 45 K HA 0.093 4.413 4.320 0.000 0.000 0.202 45 K C 1.907 178.572 176.600 0.108 0.000 1.051 45 K CA 0.324 56.645 56.287 0.056 0.000 0.952 45 K CB 0.013 32.523 32.500 0.017 0.000 0.736 45 K HN 0.141 nan 8.250 nan 0.000 0.453 46 L N 1.064 122.267 121.223 -0.034 0.000 2.465 46 L HA -0.133 4.207 4.340 0.000 0.000 0.224 46 L C 2.016 178.949 176.870 0.105 0.000 1.145 46 L CA 0.845 55.692 54.840 0.011 0.000 0.834 46 L CB -0.204 41.800 42.059 -0.091 0.000 0.944 46 L HN 0.253 nan 8.230 nan 0.000 0.451 47 Q N -0.290 119.555 119.800 0.076 0.000 2.245 47 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 47 Q C 2.349 178.394 176.000 0.076 0.000 0.955 47 Q CA 1.034 56.872 55.803 0.059 0.000 0.870 47 Q CB -0.049 28.710 28.738 0.034 0.000 0.945 47 Q HN 0.508 nan 8.270 nan 0.000 0.461 48 A N 1.116 124.003 122.820 0.111 0.000 2.178 48 A HA 0.167 4.487 4.320 0.000 0.000 0.218 48 A C 1.145 178.764 177.584 0.059 0.000 1.157 48 A CA 0.897 52.984 52.037 0.084 0.000 0.689 48 A CB -0.948 18.114 19.000 0.104 0.000 0.787 48 A HN 0.409 nan 8.150 nan 0.000 0.465 49 G N -2.755 106.109 108.800 0.106 0.000 2.915 49 G HA2 0.292 4.252 3.960 0.000 0.000 0.337 49 G HA3 0.292 4.252 3.960 0.000 0.000 0.337 49 G C 1.158 176.019 174.900 -0.065 0.000 1.477 49 G CA 0.385 45.520 45.100 0.059 0.000 0.916 49 G HN 2.123 nan 8.290 nan 0.000 0.550 50 G N -2.095 106.659 108.800 -0.077 0.000 2.194 50 G HA2 -0.119 3.841 3.960 0.000 0.000 0.236 50 G HA3 -0.119 3.841 3.960 0.000 0.000 0.236 50 G C 0.398 175.156 174.900 -0.237 0.000 0.987 50 G CA 0.912 45.909 45.100 -0.173 0.000 0.635 50 G HN 1.657 nan 8.290 nan 0.000 0.520 51 Y N 1.177 121.468 120.300 -0.015 0.000 2.436 51 Y HA 0.463 5.013 4.550 0.000 0.000 0.343 51 Y C 1.640 177.504 175.900 -0.059 0.000 1.008 51 Y CA 0.797 58.881 58.100 -0.027 0.000 1.241 51 Y CB 1.597 40.046 38.460 -0.019 0.000 1.153 51 Y HN 0.108 nan 8.280 nan 0.000 0.521 52 G N 3.041 111.865 108.800 0.040 0.000 3.126 52 G HA2 0.101 4.061 3.960 0.000 0.000 0.224 52 G HA3 0.101 4.061 3.960 0.000 0.000 0.224 52 G C -0.718 174.154 174.900 -0.046 0.000 1.142 52 G CA 0.268 45.353 45.100 -0.025 0.000 0.759 52 G HN 0.421 nan 8.290 nan 0.000 0.550 53 F N 0.015 119.812 119.950 -0.254 0.000 2.639 53 F HA 0.506 5.033 4.527 0.000 0.000 0.320 53 F C -1.397 174.312 175.800 -0.152 0.000 1.128 53 F CA -1.087 56.718 58.000 -0.324 0.000 1.037 53 F CB 1.931 40.431 39.000 -0.835 0.000 1.288 53 F HN -0.162 nan 8.300 nan 0.000 0.463 54 V N 6.511 126.486 119.914 0.101 0.000 2.487 54 V HA 0.528 4.648 4.120 0.000 0.000 0.298 54 V C -0.313 175.911 176.094 0.217 0.000 1.028 54 V CA -0.640 61.730 62.300 0.116 0.000 0.860 54 V CB 1.876 33.657 31.823 -0.070 0.000 0.991 54 V HN 0.544 nan 8.190 nan 0.000 0.427 55 I N 3.752 124.449 120.570 0.212 0.000 2.362 55 I HA 0.521 4.691 4.170 0.000 0.000 0.289 55 I C -0.061 176.071 176.117 0.025 0.000 0.994 55 I CA -0.033 61.346 61.300 0.131 0.000 1.158 55 I CB 1.832 39.897 38.000 0.107 0.000 1.315 55 I HN 0.609 nan 8.210 nan 0.000 0.451 56 S N 4.347 120.031 115.700 -0.026 0.000 2.526 56 S HA 0.353 4.823 4.470 0.000 0.000 0.293 56 S C -0.782 173.787 174.600 -0.052 0.000 1.092 56 S CA -0.658 57.513 58.200 -0.047 0.000 0.980 56 S CB 1.830 64.982 63.200 -0.080 0.000 1.048 56 S HN 0.658 nan 8.310 nan 0.000 0.483 57 D N 1.983 122.378 120.400 -0.007 0.000 2.398 57 D HA 0.208 4.848 4.640 0.000 0.000 0.247 57 D C 0.519 176.865 176.300 0.077 0.000 1.227 57 D CA -0.380 53.648 54.000 0.047 0.000 0.980 57 D CB 0.404 41.255 40.800 0.085 0.000 1.106 57 D HN 0.579 nan 8.370 nan 0.000 0.493 58 W N 1.175 122.454 121.300 -0.034 0.000 3.096 58 W HA 0.160 4.820 4.660 0.000 0.000 0.271 58 W C 0.216 176.735 176.519 0.000 0.000 0.983 58 W CA 0.022 57.357 57.345 -0.016 0.000 1.978 58 W CB -0.916 28.545 29.460 0.002 0.000 1.175 58 W HN 0.376 nan 8.180 nan 0.000 0.559 59 N N 2.412 121.376 118.700 0.439 0.000 2.438 59 N HA 0.085 4.825 4.740 0.000 0.000 0.267 59 N C -0.956 174.644 175.510 0.150 0.000 1.222 59 N CA 0.930 54.138 53.050 0.263 0.000 0.930 59 N CB -0.118 38.448 38.487 0.132 0.000 1.083 59 N HN 0.090 nan 8.380 nan 0.000 0.476 60 M N 3.402 123.074 119.600 0.120 0.000 2.471 60 M HA 0.340 4.820 4.480 0.000 0.000 0.284 60 M C -2.594 173.740 176.300 0.056 0.000 1.203 60 M CA -1.464 53.880 55.300 0.073 0.000 0.915 60 M CB 2.753 35.385 32.600 0.054 0.000 1.734 60 M HN 0.347 nan 8.290 nan 0.000 0.485 61 P HA 0.260 nan 4.420 nan 0.000 0.274 61 P C -0.468 176.846 177.300 0.024 0.000 1.237 61 P CA 0.151 63.270 63.100 0.033 0.000 0.793 61 P CB 0.710 32.426 31.700 0.028 0.000 0.977 62 N N -1.441 117.270 118.700 0.019 0.000 2.804 62 N HA -0.222 4.518 4.740 0.000 0.000 0.220 62 N C 0.305 175.817 175.510 0.003 0.000 0.878 62 N CA 1.952 55.008 53.050 0.011 0.000 1.387 62 N CB -1.024 37.468 38.487 0.008 0.000 0.940 62 N HN 0.658 nan 8.380 nan 0.000 0.592 63 M N 1.333 120.934 119.600 0.001 0.000 2.396 63 M HA 0.091 4.571 4.480 0.000 0.000 0.222 63 M C -1.773 174.512 176.300 -0.025 0.000 0.972 63 M CA -0.489 54.801 55.300 -0.017 0.000 0.887 63 M CB 1.080 33.662 32.600 -0.030 0.000 2.378 63 M HN 0.126 nan 8.290 nan 0.000 0.446 64 D N 2.777 123.159 120.400 -0.029 0.000 2.377 64 D HA 0.422 5.062 4.640 0.000 0.000 0.245 64 D C 1.244 177.430 176.300 -0.190 0.000 1.196 64 D CA 0.148 54.117 54.000 -0.051 0.000 0.962 64 D CB 0.653 41.469 40.800 0.026 0.000 1.127 64 D HN 0.619 nan 8.370 nan 0.000 0.471 65 G N -0.537 108.093 108.800 -0.284 0.000 2.470 65 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 65 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 65 G C 1.298 175.878 174.900 -0.533 0.000 1.121 65 G CA 0.272 45.157 45.100 -0.358 0.000 0.766 65 G HN 0.463 nan 8.290 nan 0.000 0.553 66 L N 0.024 120.750 121.223 -0.827 0.000 2.005 66 L HA -0.017 4.323 4.340 0.000 0.000 0.207 66 L C 2.732 179.395 176.870 -0.345 0.000 1.072 66 L CA 1.382 55.786 54.840 -0.725 0.000 0.744 66 L CB -0.187 41.425 42.059 -0.745 0.000 0.895 66 L HN 0.173 nan 8.230 nan 0.000 0.433 67 E N -0.035 120.016 120.200 -0.248 0.000 2.204 67 E HA -0.209 4.141 4.350 0.000 0.000 0.194 67 E C 2.145 178.663 176.600 -0.136 0.000 0.989 67 E CA 0.625 56.937 56.400 -0.146 0.000 0.824 67 E CB -0.218 29.425 29.700 -0.095 0.000 0.756 67 E HN 0.490 nan 8.360 nan 0.000 0.477 68 L N 0.650 121.776 121.223 -0.161 0.000 2.046 68 L HA -0.168 4.173 4.340 0.000 0.000 0.208 68 L C 2.384 179.172 176.870 -0.137 0.000 1.077 68 L CA 0.991 55.750 54.840 -0.134 0.000 0.747 68 L CB -0.207 41.768 42.059 -0.140 0.000 0.896 68 L HN 0.167 nan 8.230 nan 0.000 0.432 69 L N 0.396 121.516 121.223 -0.171 0.000 2.017 69 L HA -0.243 4.097 4.340 0.000 0.000 0.208 69 L C 2.507 179.306 176.870 -0.118 0.000 1.073 69 L CA 1.892 56.641 54.840 -0.151 0.000 0.745 69 L CB -0.590 41.360 42.059 -0.182 0.000 0.894 69 L HN 0.125 nan 8.230 nan 0.000 0.432 70 K N -0.869 119.461 120.400 -0.117 0.000 2.057 70 K HA -0.153 4.167 4.320 0.000 0.000 0.207 70 K C 1.983 178.541 176.600 -0.070 0.000 1.049 70 K CA 1.978 58.215 56.287 -0.085 0.000 0.931 70 K CB -0.564 31.889 32.500 -0.078 0.000 0.714 70 K HN 0.662 nan 8.250 nan 0.000 0.440 71 T N -0.210 114.300 114.554 -0.073 0.000 2.833 71 T HA -0.083 4.267 4.350 0.000 0.000 0.269 71 T C 1.942 176.606 174.700 -0.059 0.000 1.054 71 T CA 0.912 62.977 62.100 -0.059 0.000 1.135 71 T CB -0.337 68.497 68.868 -0.057 0.000 0.869 71 T HN 0.091 nan 8.240 nan 0.000 0.466 72 I N 0.412 120.939 120.570 -0.072 0.000 2.252 72 I HA -0.077 4.093 4.170 0.000 0.000 0.245 72 I C 3.198 179.277 176.117 -0.064 0.000 1.102 72 I CA 0.921 62.178 61.300 -0.071 0.000 1.385 72 I CB -0.246 37.700 38.000 -0.090 0.000 1.064 72 I HN 0.122 nan 8.210 nan 0.000 0.414 73 R N 0.941 121.402 120.500 -0.066 0.000 2.075 73 R HA -0.036 4.304 4.340 0.000 0.000 0.232 73 R C 2.108 178.381 176.300 -0.045 0.000 1.126 73 R CA 1.471 57.537 56.100 -0.057 0.000 0.963 73 R CB -0.646 29.619 30.300 -0.058 0.000 0.858 73 R HN 0.317 nan 8.270 nan 0.000 0.435 74 A N 1.100 123.895 122.820 -0.043 0.000 2.235 74 A HA -0.048 4.272 4.320 0.000 0.000 0.208 74 A C 0.486 178.052 177.584 -0.030 0.000 1.172 74 A CA 0.029 52.046 52.037 -0.033 0.000 0.786 74 A CB -0.194 18.787 19.000 -0.032 0.000 0.804 74 A HN 0.110 nan 8.150 nan 0.000 0.479 75 D N -0.812 119.568 120.400 -0.033 0.000 2.210 75 D HA 0.374 5.014 4.640 0.000 0.000 0.249 75 D C 1.327 177.612 176.300 -0.025 0.000 1.078 75 D CA 0.440 54.424 54.000 -0.028 0.000 0.875 75 D CB 1.676 42.458 40.800 -0.030 0.000 1.175 75 D HN 0.025 nan 8.370 nan 0.000 0.440 76 G N 2.769 111.557 108.800 -0.020 0.000 2.421 76 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 76 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 76 G C 1.284 176.174 174.900 -0.017 0.000 1.171 76 G CA 0.989 46.079 45.100 -0.017 0.000 0.775 76 G HN 0.594 nan 8.290 nan 0.000 0.543 77 A N -0.174 122.637 122.820 -0.014 0.000 2.119 77 A HA 0.321 4.641 4.320 0.000 0.000 0.217 77 A C 2.165 179.740 177.584 -0.015 0.000 1.153 77 A CA 1.235 53.265 52.037 -0.012 0.000 0.692 77 A CB -0.158 18.839 19.000 -0.005 0.000 0.799 77 A HN 0.413 nan 8.150 nan 0.000 0.458 78 M N -2.064 117.522 119.600 -0.022 0.000 2.300 78 M HA 0.107 4.587 4.480 0.000 0.000 0.313 78 M C 1.748 178.021 176.300 -0.045 0.000 0.988 78 M CA 0.460 55.740 55.300 -0.032 0.000 1.012 78 M CB 0.475 33.055 32.600 -0.034 0.000 1.586 78 M HN 0.316 nan 8.290 nan 0.000 0.562 79 S N 1.743 117.420 115.700 -0.039 0.000 2.441 79 S HA -0.263 4.207 4.470 0.000 0.000 0.249 79 S C 1.490 176.059 174.600 -0.051 0.000 1.097 79 S CA 2.135 60.310 58.200 -0.042 0.000 1.080 79 S CB 0.023 63.204 63.200 -0.032 0.000 0.914 79 S HN 0.638 nan 8.310 nan 0.000 0.464 80 A N -0.441 122.346 122.820 -0.055 0.000 2.538 80 A HA 0.506 4.826 4.320 0.000 0.000 0.269 80 A C 0.380 177.906 177.584 -0.098 0.000 1.231 80 A CA -0.469 51.528 52.037 -0.067 0.000 0.948 80 A CB -0.011 18.958 19.000 -0.051 0.000 1.110 80 A HN 0.511 nan 8.150 nan 0.000 0.529 81 L N 1.564 122.724 121.223 -0.105 0.000 2.525 81 L HA 0.147 4.487 4.340 0.000 0.000 0.278 81 L C -2.362 174.364 176.870 -0.240 0.000 1.218 81 L CA -1.404 53.347 54.840 -0.148 0.000 0.878 81 L CB 0.950 42.940 42.059 -0.115 0.000 1.127 81 L HN 0.087 nan 8.230 nan 0.000 0.492 82 P HA 0.065 nan 4.420 nan 0.000 0.271 82 P C -1.269 175.652 177.300 -0.631 0.000 1.220 82 P CA -0.058 62.659 63.100 -0.639 0.000 0.768 82 P CB 0.857 31.838 31.700 -1.198 0.000 0.848 83 V N 5.339 125.021 119.914 -0.386 0.000 2.380 83 V HA 0.226 4.346 4.120 0.000 0.000 0.286 83 V C -0.344 175.675 176.094 -0.125 0.000 1.015 83 V CA -0.639 61.526 62.300 -0.225 0.000 0.834 83 V CB 1.458 33.187 31.823 -0.158 0.000 1.009 83 V HN 0.348 nan 8.190 nan 0.000 0.428 84 L N 6.733 127.946 121.223 -0.015 0.000 2.257 84 L HA 0.613 4.953 4.340 0.000 0.000 0.290 84 L C -0.064 176.775 176.870 -0.052 0.000 1.044 84 L CA -0.021 54.840 54.840 0.036 0.000 0.810 84 L CB 1.177 43.354 42.059 0.196 0.000 1.193 84 L HN 0.478 nan 8.230 nan 0.000 0.425 85 M N 5.773 125.296 119.600 -0.129 0.000 2.185 85 M HA 0.331 4.811 4.480 0.000 0.000 0.357 85 M C -0.633 175.457 176.300 -0.350 0.000 1.260 85 M CA -0.212 54.928 55.300 -0.266 0.000 1.124 85 M CB 1.074 33.403 32.600 -0.451 0.000 1.600 85 M HN 0.308 nan 8.290 nan 0.000 0.467 86 V N 2.835 122.587 119.914 -0.269 0.000 2.398 86 V HA 0.527 4.647 4.120 0.000 0.000 0.282 86 V C -0.082 175.935 176.094 -0.128 0.000 1.014 86 V CA -0.343 61.797 62.300 -0.267 0.000 0.838 86 V CB 1.655 33.289 31.823 -0.315 0.000 1.018 86 V HN 1.006 nan 8.190 nan 0.000 0.432 87 T N 2.815 117.296 114.554 -0.122 0.000 2.868 87 T HA 0.650 5.000 4.350 0.000 0.000 0.306 87 T C 0.839 175.582 174.700 0.071 0.000 1.224 87 T CA 0.474 62.581 62.100 0.012 0.000 1.012 87 T CB 2.150 71.046 68.868 0.047 0.000 1.221 87 T HN 0.571 nan 8.240 nan 0.000 0.499 88 A N 1.505 124.374 122.820 0.081 0.000 2.123 88 A HA 0.254 4.574 4.320 0.000 0.000 0.214 88 A C 0.707 178.312 177.584 0.035 0.000 1.152 88 A CA 0.464 52.541 52.037 0.066 0.000 0.728 88 A CB -0.185 18.838 19.000 0.039 0.000 0.814 88 A HN 0.726 nan 8.150 nan 0.000 0.464 89 E N 0.089 120.294 120.200 0.007 0.000 2.299 89 E HA 0.369 4.719 4.350 0.000 0.000 0.272 89 E C 0.241 176.863 176.600 0.038 0.000 1.043 89 E CA 0.602 56.949 56.400 -0.089 0.000 0.895 89 E CB 0.934 30.414 29.700 -0.368 0.000 1.011 89 E HN 0.316 nan 8.360 nan 0.000 0.432 90 A N 4.077 126.886 122.820 -0.018 0.000 2.635 90 A HA 0.095 4.415 4.320 0.000 0.000 0.279 90 A C 0.517 178.058 177.584 -0.072 0.000 1.122 90 A CA -0.332 51.707 52.037 0.003 0.000 0.965 90 A CB 0.290 19.313 19.000 0.038 0.000 1.221 90 A HN 0.331 nan 8.150 nan 0.000 0.566 91 K N 0.471 120.802 120.400 -0.115 0.000 2.336 91 K HA 0.082 4.402 4.320 0.000 0.000 0.262 91 K C 0.902 177.434 176.600 -0.113 0.000 0.992 91 K CA 0.010 56.231 56.287 -0.110 0.000 0.927 91 K CB 0.835 33.257 32.500 -0.129 0.000 0.956 91 K HN 0.275 nan 8.250 nan 0.000 0.495 92 K N 2.087 122.436 120.400 -0.085 0.000 2.063 92 K HA -0.245 4.075 4.320 0.000 0.000 0.208 92 K C 1.780 178.339 176.600 -0.068 0.000 1.048 92 K CA 2.155 58.397 56.287 -0.075 0.000 0.928 92 K CB 0.091 32.560 32.500 -0.052 0.000 0.713 92 K HN 0.672 nan 8.250 nan 0.000 0.442 93 E N -0.103 120.060 120.200 -0.062 0.000 2.153 93 E HA -0.209 4.141 4.350 0.000 0.000 0.194 93 E C 1.507 178.101 176.600 -0.011 0.000 0.988 93 E CA 1.095 57.477 56.400 -0.030 0.000 0.811 93 E CB -0.249 29.434 29.700 -0.028 0.000 0.746 93 E HN 0.301 nan 8.360 nan 0.000 0.466 94 N N 0.754 119.386 118.700 -0.114 0.000 2.106 94 N HA -0.110 4.630 4.740 0.000 0.000 0.188 94 N C 1.860 177.421 175.510 0.086 0.000 1.029 94 N CA 1.172 54.137 53.050 -0.142 0.000 0.848 94 N CB -0.136 38.077 38.487 -0.456 0.000 1.007 94 N HN 0.181 nan 8.380 nan 0.000 0.423 95 I N 1.790 122.287 120.570 -0.121 0.000 2.179 95 I HA -0.171 3.999 4.170 0.000 0.000 0.242 95 I C 2.273 178.350 176.117 -0.068 0.000 1.088 95 I CA 0.684 61.846 61.300 -0.230 0.000 1.357 95 I CB -0.448 37.384 38.000 -0.281 0.000 1.051 95 I HN 0.068 nan 8.210 nan 0.000 0.409 96 I N 0.219 120.776 120.570 -0.022 0.000 2.058 96 I HA -0.360 3.810 4.170 0.000 0.000 0.235 96 I C 2.691 178.842 176.117 0.056 0.000 1.053 96 I CA 1.649 62.955 61.300 0.009 0.000 1.313 96 I CB -0.814 37.192 38.000 0.010 0.000 1.039 96 I HN 0.194 nan 8.210 nan 0.000 0.396 97 A N 0.797 123.686 122.820 0.115 0.000 1.927 97 A HA -0.291 4.029 4.320 0.000 0.000 0.220 97 A C 2.491 180.157 177.584 0.136 0.000 1.185 97 A CA 2.464 54.593 52.037 0.153 0.000 0.639 97 A CB -1.047 18.116 19.000 0.271 0.000 0.820 97 A HN 0.530 nan 8.150 nan 0.000 0.451 98 A N -0.618 122.329 122.820 0.212 0.000 1.930 98 A HA 0.221 4.541 4.320 0.000 0.000 0.217 98 A C 2.478 180.115 177.584 0.088 0.000 1.175 98 A CA 1.962 54.104 52.037 0.175 0.000 0.627 98 A CB -0.892 18.351 19.000 0.405 0.000 0.815 98 A HN 1.070 nan 8.150 nan 0.000 0.443 99 A N -0.778 122.075 122.820 0.055 0.000 1.855 99 A HA -0.158 4.162 4.320 0.000 0.000 0.215 99 A C 2.126 179.720 177.584 0.017 0.000 1.191 99 A CA 1.548 53.599 52.037 0.024 0.000 0.613 99 A CB -0.513 18.487 19.000 0.000 0.000 0.829 99 A HN 0.490 nan 8.150 nan 0.000 0.442 100 Q N -0.302 119.509 119.800 0.019 0.000 2.061 100 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 100 Q C 2.293 178.293 176.000 -0.000 0.000 0.984 100 Q CA 1.720 57.529 55.803 0.010 0.000 0.846 100 Q CB -0.828 27.919 28.738 0.016 0.000 0.902 100 Q HN 0.656 nan 8.270 nan 0.000 0.421 101 A N -0.008 122.810 122.820 -0.003 0.000 2.172 101 A HA 0.173 4.493 4.320 0.000 0.000 0.216 101 A C 1.477 179.041 177.584 -0.033 0.000 1.154 101 A CA 1.327 53.348 52.037 -0.027 0.000 0.701 101 A CB -0.398 18.569 19.000 -0.055 0.000 0.789 101 A HN 0.519 nan 8.150 nan 0.000 0.465 102 G N -2.220 106.569 108.800 -0.018 0.000 2.141 102 G HA2 0.180 4.140 3.960 0.000 0.000 0.195 102 G HA3 0.180 4.140 3.960 0.000 0.000 0.195 102 G C 0.277 175.160 174.900 -0.028 0.000 1.012 102 G CA 0.118 45.203 45.100 -0.024 0.000 0.696 102 G HN 1.578 nan 8.290 nan 0.000 0.508 103 A N 0.246 123.065 122.820 -0.002 0.000 2.546 103 A HA 0.630 4.950 4.320 0.000 0.000 0.243 103 A C 1.625 179.213 177.584 0.006 0.000 1.063 103 A CA 1.256 53.301 52.037 0.013 0.000 0.757 103 A CB 0.307 19.372 19.000 0.108 0.000 0.991 103 A HN 1.065 nan 8.150 nan 0.000 0.503 104 S N 1.519 117.199 115.700 -0.033 0.000 2.406 104 S HA 0.223 4.693 4.470 0.000 0.000 0.228 104 S C 1.047 175.654 174.600 0.012 0.000 1.020 104 S CA 1.095 59.272 58.200 -0.039 0.000 0.965 104 S CB -0.056 63.072 63.200 -0.121 0.000 0.798 104 S HN 1.358 nan 8.310 nan 0.000 0.488 105 G N -1.104 107.721 108.800 0.042 0.000 2.649 105 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 105 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 105 G C -2.226 172.763 174.900 0.148 0.000 1.426 105 G CA -0.631 44.516 45.100 0.080 0.000 0.794 105 G HN 0.123 nan 8.290 nan 0.000 0.483 106 Y N -0.029 120.271 120.300 0.000 0.000 2.323 106 Y HA 0.519 5.069 4.550 0.000 0.000 0.322 106 Y C -1.060 174.836 175.900 -0.006 0.000 1.133 106 Y CA -0.661 57.447 58.100 0.013 0.000 1.093 106 Y CB 2.108 40.593 38.460 0.041 0.000 1.203 106 Y HN 0.452 nan 8.280 nan 0.000 0.427 107 V N 6.700 126.572 119.914 -0.069 0.000 2.444 107 V HA 0.439 4.559 4.120 0.000 0.000 0.294 107 V C -0.614 175.461 176.094 -0.031 0.000 1.022 107 V CA -0.911 61.356 62.300 -0.054 0.000 0.850 107 V CB 1.629 33.293 31.823 -0.266 0.000 0.992 107 V HN 0.532 nan 8.190 nan 0.000 0.426 108 V N 5.466 125.460 119.914 0.133 0.000 2.509 108 V HA 0.331 4.451 4.120 0.000 0.000 0.284 108 V C 0.391 176.619 176.094 0.223 0.000 1.047 108 V CA -0.726 61.676 62.300 0.170 0.000 0.952 108 V CB 1.500 33.435 31.823 0.188 0.000 0.988 108 V HN 0.806 nan 8.190 nan 0.000 0.469 109 K N 5.237 125.777 120.400 0.232 0.000 2.185 109 K HA 0.425 4.745 4.320 0.000 0.000 0.271 109 K C -2.437 174.253 176.600 0.150 0.000 1.013 109 K CA -1.341 55.119 56.287 0.289 0.000 0.943 109 K CB 0.591 33.239 32.500 0.247 0.000 0.998 109 K HN 0.443 nan 8.250 nan 0.000 0.468 110 P HA 0.169 nan 4.420 nan 0.000 0.277 110 P C -1.100 176.247 177.300 0.079 0.000 1.240 110 P CA -0.394 62.718 63.100 0.020 0.000 0.798 110 P CB 0.405 32.082 31.700 -0.039 0.000 0.979 111 F N -2.080 117.883 119.950 0.021 0.000 2.675 111 F HA 0.820 5.347 4.527 0.000 0.000 0.324 111 F C -0.281 175.524 175.800 0.008 0.000 1.106 111 F CA -1.054 56.955 58.000 0.016 0.000 0.970 111 F CB 0.660 39.668 39.000 0.013 0.000 1.385 111 F HN 0.327 nan 8.300 nan 0.000 0.489 112 T N -1.663 113.014 114.554 0.205 0.000 2.952 112 T HA 0.657 5.007 4.350 0.000 0.000 0.286 112 T C 0.851 175.687 174.700 0.226 0.000 1.024 112 T CA -0.254 61.906 62.100 0.101 0.000 1.029 112 T CB 1.463 70.373 68.868 0.071 0.000 1.094 112 T HN 1.094 nan 8.240 nan 0.000 0.515 113 A N 1.139 124.028 122.820 0.114 0.000 1.883 113 A HA 0.163 4.483 4.320 0.000 0.000 0.217 113 A C 2.620 180.264 177.584 0.100 0.000 1.186 113 A CA 2.076 54.184 52.037 0.117 0.000 0.624 113 A CB -1.614 17.419 19.000 0.056 0.000 0.822 113 A HN 1.304 nan 8.150 nan 0.000 0.444 114 A N -1.009 121.857 122.820 0.076 0.000 1.873 114 A HA -0.162 4.158 4.320 0.000 0.000 0.218 114 A C 2.333 179.953 177.584 0.060 0.000 1.193 114 A CA 2.550 54.621 52.037 0.058 0.000 0.629 114 A CB -1.521 17.507 19.000 0.047 0.000 0.826 114 A HN 0.437 nan 8.150 nan 0.000 0.447 115 T N -0.097 114.509 114.554 0.087 0.000 2.720 115 T HA -0.168 4.182 4.350 0.000 0.000 0.268 115 T C 1.838 176.552 174.700 0.022 0.000 1.037 115 T CA 1.645 63.788 62.100 0.072 0.000 1.144 115 T CB -0.397 68.541 68.868 0.117 0.000 0.864 115 T HN 0.331 nan 8.240 nan 0.000 0.444 116 L N 1.253 122.496 121.223 0.033 0.000 1.994 116 L HA -0.017 4.323 4.340 0.000 0.000 0.208 116 L C 2.506 179.322 176.870 -0.090 0.000 1.071 116 L CA 2.038 56.825 54.840 -0.088 0.000 0.745 116 L CB -0.705 41.309 42.059 -0.074 0.000 0.892 116 L HN 0.297 nan 8.230 nan 0.000 0.431 117 E N -0.593 119.589 120.200 -0.030 0.000 2.070 117 E HA -0.330 4.020 4.350 0.000 0.000 0.197 117 E C 2.108 178.684 176.600 -0.040 0.000 1.004 117 E CA 1.710 58.094 56.400 -0.026 0.000 0.805 117 E CB -0.250 29.465 29.700 0.025 0.000 0.744 117 E HN 0.685 nan 8.360 nan 0.000 0.451 118 E N 0.041 120.231 120.200 -0.016 0.000 2.038 118 E HA -0.228 4.122 4.350 0.000 0.000 0.195 118 E C 1.893 178.468 176.600 -0.041 0.000 1.000 118 E CA 1.438 57.831 56.400 -0.010 0.000 0.803 118 E CB 0.108 29.814 29.700 0.010 0.000 0.750 118 E HN 0.068 nan 8.360 nan 0.000 0.448 119 K N 0.339 120.704 120.400 -0.059 0.000 2.283 119 K HA -0.083 4.237 4.320 0.000 0.000 0.202 119 K C 2.198 178.717 176.600 -0.135 0.000 1.048 119 K CA 0.598 56.845 56.287 -0.067 0.000 0.948 119 K CB -0.241 32.225 32.500 -0.055 0.000 0.742 119 K HN 0.314 nan 8.250 nan 0.000 0.458 120 L N 1.103 122.179 121.223 -0.245 0.000 2.044 120 L HA -0.137 4.203 4.340 0.000 0.000 0.205 120 L C 1.934 178.365 176.870 -0.732 0.000 1.075 120 L CA 0.933 55.447 54.840 -0.543 0.000 0.747 120 L CB -0.428 41.251 42.059 -0.635 0.000 0.903 120 L HN 0.171 nan 8.230 nan 0.000 0.435 121 N N 0.377 118.876 118.700 -0.335 0.000 2.120 121 N HA -0.217 4.523 4.740 0.000 0.000 0.188 121 N C 1.763 177.282 175.510 0.015 0.000 1.024 121 N CA 1.101 54.121 53.050 -0.051 0.000 0.852 121 N CB -0.256 38.283 38.487 0.086 0.000 1.003 121 N HN 0.134 nan 8.380 nan 0.000 0.424 122 K N 1.632 122.020 120.400 -0.021 0.000 2.074 122 K HA -0.024 4.296 4.320 0.000 0.000 0.209 122 K C 1.897 178.524 176.600 0.045 0.000 1.048 122 K CA 1.022 57.322 56.287 0.022 0.000 0.926 122 K CB -0.403 32.101 32.500 0.007 0.000 0.713 122 K HN 0.199 nan 8.250 nan 0.000 0.444 123 I N -0.564 120.012 120.570 0.010 0.000 2.233 123 I HA -0.205 3.965 4.170 0.000 0.000 0.243 123 I C 2.011 178.266 176.117 0.231 0.000 1.093 123 I CA 1.175 62.526 61.300 0.085 0.000 1.380 123 I CB -0.349 37.716 38.000 0.109 0.000 1.067 123 I HN 0.105 nan 8.210 nan 0.000 0.413 124 F N 1.200 121.250 119.950 0.167 0.000 2.184 124 F HA -0.267 4.260 4.527 0.000 0.000 0.301 124 F C 2.683 178.541 175.800 0.096 0.000 1.076 124 F CA 0.575 58.663 58.000 0.147 0.000 1.295 124 F CB -0.211 38.881 39.000 0.153 0.000 1.026 124 F HN 0.166 nan 8.300 nan 0.000 0.494 125 E N 0.903 121.265 120.200 0.271 0.000 2.016 125 E HA -0.150 4.200 4.350 0.000 0.000 0.190 125 E C 1.969 178.641 176.600 0.119 0.000 0.985 125 E CA 0.906 57.404 56.400 0.162 0.000 0.802 125 E CB -0.541 29.230 29.700 0.119 0.000 0.762 125 E HN 0.395 nan 8.360 nan 0.000 0.448 126 K N 0.181 120.643 120.400 0.103 0.000 2.089 126 K HA -0.171 4.149 4.320 0.000 0.000 0.210 126 K C 0.970 177.611 176.600 0.068 0.000 1.048 126 K CA 0.898 57.228 56.287 0.070 0.000 0.926 126 K CB -0.192 32.341 32.500 0.056 0.000 0.714 126 K HN -0.057 nan 8.250 nan 0.000 0.448 127 L N -1.557 119.722 121.223 0.094 0.000 2.635 127 L HA 0.199 4.539 4.340 0.000 0.000 0.250 127 L C 1.896 178.813 176.870 0.078 0.000 1.117 127 L CA 0.469 55.353 54.840 0.075 0.000 0.834 127 L CB -0.204 41.905 42.059 0.083 0.000 1.544 127 L HN 0.043 nan 8.230 nan 0.000 0.511 128 G N -0.818 108.013 108.800 0.053 0.000 2.404 128 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 128 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 128 G C 0.851 175.776 174.900 0.041 0.000 1.174 128 G CA 0.199 45.322 45.100 0.039 0.000 0.780 128 G HN 0.445 nan 8.290 nan 0.000 0.537 129 M N 0.000 119.621 119.600 0.036 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 129 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411