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 1tha_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNPKE 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.010 174.990 0.034 0.000 1.270 10 C CA 0.000 59.041 59.018 0.038 0.000 1.963 10 C CB 0.000 27.789 27.740 0.081 0.000 2.134 11 P HA 0.084 nan 4.420 nan 0.000 0.225 11 P C -0.103 177.195 177.300 -0.004 0.000 1.156 11 P CA 0.671 63.813 63.100 0.071 0.000 0.787 11 P CB 0.406 32.200 31.700 0.157 0.000 0.802 12 L N 0.901 122.030 121.223 -0.157 0.000 2.404 12 L HA 0.468 4.806 4.340 -0.003 0.000 0.272 12 L C -0.834 175.972 176.870 -0.105 0.000 0.980 12 L CA -0.946 53.787 54.840 -0.179 0.000 0.836 12 L CB 1.275 43.050 42.059 -0.473 0.000 1.238 12 L HN -0.162 nan 8.230 nan 0.000 0.408 13 M N 4.648 124.206 119.600 -0.070 0.000 2.457 13 M HA 0.792 5.270 4.480 -0.003 0.000 0.300 13 M C -1.386 174.832 176.300 -0.137 0.000 1.141 13 M CA -0.973 54.249 55.300 -0.130 0.000 0.901 13 M CB 2.207 34.750 32.600 -0.094 0.000 1.687 13 M HN 0.142 nan 8.290 nan 0.000 0.449 14 V N 1.887 121.685 119.914 -0.194 0.000 2.540 14 V HA 0.617 4.736 4.120 -0.003 0.000 0.302 14 V C -0.721 175.275 176.094 -0.163 0.000 1.035 14 V CA -0.549 61.661 62.300 -0.149 0.000 0.873 14 V CB 2.046 33.792 31.823 -0.128 0.000 0.992 14 V HN 0.883 nan 8.190 nan 0.000 0.428 15 K N 3.437 123.765 120.400 -0.121 0.000 2.463 15 K HA 0.765 5.084 4.320 -0.003 0.000 0.255 15 K C -1.683 174.858 176.600 -0.099 0.000 0.942 15 K CA -0.390 55.833 56.287 -0.107 0.000 0.814 15 K CB 1.944 34.398 32.500 -0.076 0.000 1.122 15 K HN 0.479 nan 8.250 nan 0.000 0.425 16 V N 5.538 125.381 119.914 -0.117 0.000 2.604 16 V HA 0.523 4.641 4.120 -0.003 0.000 0.305 16 V C -0.517 175.503 176.094 -0.123 0.000 1.043 16 V CA -0.900 61.316 62.300 -0.139 0.000 0.888 16 V CB 1.507 33.202 31.823 -0.213 0.000 0.995 16 V HN 0.699 nan 8.190 nan 0.000 0.429 17 L N 2.833 124.003 121.223 -0.089 0.000 2.341 17 L HA 0.649 4.987 4.340 -0.003 0.000 0.267 17 L C -1.036 175.820 176.870 -0.023 0.000 1.009 17 L CA -0.609 54.206 54.840 -0.042 0.000 0.819 17 L CB 2.385 44.444 42.059 -0.000 0.000 1.323 17 L HN 0.628 nan 8.230 nan 0.000 0.425 18 D N 0.975 121.391 120.400 0.027 0.000 2.303 18 D HA 0.415 5.053 4.640 -0.003 0.000 0.236 18 D C 0.314 176.729 176.300 0.192 0.000 1.068 18 D CA -0.396 53.687 54.000 0.138 0.000 0.830 18 D CB 2.256 43.143 40.800 0.146 0.000 1.109 18 D HN 0.575 nan 8.370 nan 0.000 0.496 19 A N 3.175 126.148 122.820 0.254 0.000 2.169 19 A HA 0.074 4.393 4.320 -0.003 0.000 0.212 19 A C 1.829 179.531 177.584 0.196 0.000 1.153 19 A CA 0.385 52.538 52.037 0.193 0.000 0.756 19 A CB 0.055 19.155 19.000 0.166 0.000 0.813 19 A HN 0.478 nan 8.150 nan 0.000 0.471 20 V N -0.817 119.265 119.914 0.280 0.000 2.535 20 V HA -0.048 4.070 4.120 -0.003 0.000 0.246 20 V C 2.391 178.590 176.094 0.174 0.000 1.045 20 V CA 1.838 64.273 62.300 0.225 0.000 1.058 20 V CB -0.463 31.540 31.823 0.299 0.000 0.689 20 V HN 0.481 nan 8.190 nan 0.000 0.461 21 R N -0.261 120.349 120.500 0.184 0.000 2.308 21 R HA 0.330 4.669 4.340 -0.003 0.000 0.202 21 R C 1.245 177.602 176.300 0.095 0.000 0.898 21 R CA 0.632 56.809 56.100 0.127 0.000 1.046 21 R CB 0.520 30.898 30.300 0.131 0.000 1.026 21 R HN 0.487 nan 8.270 nan 0.000 0.512 22 G N 1.514 110.372 108.800 0.098 0.000 2.367 22 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.295 22 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.295 22 G C -0.295 174.639 174.900 0.058 0.000 1.019 22 G CA 0.684 45.827 45.100 0.072 0.000 1.224 22 G HN 0.425 nan 8.290 nan 0.000 0.510 23 S N -0.900 114.837 115.700 0.062 0.000 2.596 23 S HA 0.873 5.341 4.470 -0.003 0.000 0.270 23 S C -3.099 171.523 174.600 0.036 0.000 1.155 23 S CA -1.433 56.795 58.200 0.047 0.000 0.827 23 S CB 2.877 66.109 63.200 0.054 0.000 1.130 23 S HN 0.135 nan 8.310 nan 0.000 0.467 24 P HA 0.390 nan 4.420 nan 0.000 0.269 24 P C -1.038 176.249 177.300 -0.021 0.000 1.215 24 P CA -0.217 62.876 63.100 -0.012 0.000 0.780 24 P CB 0.297 31.989 31.700 -0.012 0.000 0.898 25 A N 3.717 126.471 122.820 -0.110 0.000 2.316 25 A HA 0.414 4.732 4.320 -0.003 0.000 0.311 25 A C 0.105 177.601 177.584 -0.147 0.000 1.339 25 A CA -0.536 51.354 52.037 -0.245 0.000 0.960 25 A CB -0.708 17.865 19.000 -0.712 0.000 1.152 25 A HN 0.438 nan 8.150 nan 0.000 0.547 26 I N 2.108 122.693 120.570 0.025 0.000 2.396 26 I HA 0.160 4.329 4.170 -0.003 0.000 0.292 26 I C 0.151 176.305 176.117 0.062 0.000 0.999 26 I CA -0.544 60.774 61.300 0.030 0.000 1.310 26 I CB 0.756 38.779 38.000 0.039 0.000 1.404 26 I HN 0.703 nan 8.210 nan 0.000 0.496 27 N N 2.888 121.593 118.700 0.008 0.000 2.740 27 N HA -0.137 4.602 4.740 -0.003 0.000 0.248 27 N C -0.825 174.691 175.510 0.011 0.000 1.062 27 N CA 0.364 53.418 53.050 0.006 0.000 0.704 27 N CB -1.048 37.449 38.487 0.018 0.000 0.968 27 N HN 0.286 nan 8.380 nan 0.000 0.547 28 V N 0.394 120.280 119.914 -0.046 0.000 2.432 28 V HA 0.556 4.675 4.120 -0.003 0.000 0.271 28 V C 1.060 177.111 176.094 -0.072 0.000 1.046 28 V CA -0.566 61.682 62.300 -0.086 0.000 0.945 28 V CB 1.291 32.964 31.823 -0.250 0.000 0.992 28 V HN 0.407 nan 8.190 nan 0.000 0.471 29 A N 5.636 128.438 122.820 -0.030 0.000 2.388 29 A HA 0.691 5.009 4.320 -0.003 0.000 0.257 29 A C -0.418 177.140 177.584 -0.043 0.000 1.095 29 A CA -0.260 51.755 52.037 -0.036 0.000 0.791 29 A CB 0.636 19.666 19.000 0.051 0.000 1.029 29 A HN 0.719 nan 8.150 nan 0.000 0.489 30 V N 3.792 123.619 119.914 -0.145 0.000 2.686 30 V HA 0.396 4.515 4.120 -0.003 0.000 0.306 30 V C -0.761 175.092 176.094 -0.401 0.000 1.065 30 V CA -0.629 61.584 62.300 -0.144 0.000 0.894 30 V CB 1.801 33.543 31.823 -0.134 0.000 1.004 30 V HN 0.953 nan 8.190 nan 0.000 0.424 31 H N 2.797 121.803 119.070 -0.106 0.000 2.589 31 H HA 0.603 5.157 4.556 -0.003 0.000 0.335 31 H C -1.139 174.022 175.328 -0.278 0.000 1.019 31 H CA -0.430 55.484 56.048 -0.223 0.000 1.213 31 H CB 2.436 32.089 29.762 -0.182 0.000 1.472 31 H HN 0.422 nan 8.280 nan 0.000 0.508 32 V N 5.005 124.752 119.914 -0.278 0.000 2.459 32 V HA 0.345 4.464 4.120 -0.003 0.000 0.295 32 V C -0.419 175.513 176.094 -0.270 0.000 1.029 32 V CA -0.602 61.629 62.300 -0.115 0.000 0.874 32 V CB 0.899 32.786 31.823 0.106 0.000 0.985 32 V HN 0.455 nan 8.190 nan 0.000 0.438 33 F N 2.745 122.785 119.950 0.150 0.000 2.579 33 F HA 0.740 5.265 4.527 -0.004 0.000 0.324 33 F C 0.197 176.135 175.800 0.230 0.000 1.058 33 F CA -0.856 57.276 58.000 0.219 0.000 0.944 33 F CB 1.854 40.940 39.000 0.143 0.000 1.245 33 F HN 0.330 nan 8.300 nan 0.000 0.477 34 R N 1.728 122.459 120.500 0.385 0.000 2.534 34 R HA 0.446 4.784 4.340 -0.003 0.000 0.301 34 R C -1.134 175.131 176.300 -0.059 0.000 0.961 34 R CA -1.009 55.004 56.100 -0.145 0.000 0.871 34 R CB 1.589 31.585 30.300 -0.508 0.000 1.170 34 R HN 0.650 nan 8.270 nan 0.000 0.446 35 K N 3.005 123.149 120.400 -0.427 0.000 2.379 35 K HA 0.294 4.613 4.320 -0.003 0.000 0.284 35 K C -0.671 175.671 176.600 -0.430 0.000 1.044 35 K CA 0.010 55.819 56.287 -0.797 0.000 0.974 35 K CB 1.175 33.065 32.500 -1.016 0.000 0.962 35 K HN 0.637 nan 8.250 nan 0.000 0.474 36 A N 3.702 126.320 122.820 -0.338 0.000 2.259 36 A HA 0.522 4.840 4.320 -0.003 0.000 0.278 36 A C 1.199 178.665 177.584 -0.198 0.000 1.107 36 A CA 0.211 52.131 52.037 -0.194 0.000 0.828 36 A CB 0.254 19.191 19.000 -0.106 0.000 1.111 36 A HN 0.959 nan 8.150 nan 0.000 0.498 37 A N 0.136 122.879 122.820 -0.129 0.000 1.940 37 A HA -0.149 4.170 4.320 -0.003 0.000 0.219 37 A C 1.275 178.795 177.584 -0.107 0.000 1.176 37 A CA 2.095 54.068 52.037 -0.107 0.000 0.631 37 A CB -0.755 18.203 19.000 -0.070 0.000 0.814 37 A HN 0.851 nan 8.150 nan 0.000 0.446 38 D N -1.230 119.110 120.400 -0.100 0.000 2.324 38 D HA 0.075 4.713 4.640 -0.003 0.000 0.235 38 D C 0.220 176.445 176.300 -0.125 0.000 1.095 38 D CA 0.658 54.603 54.000 -0.091 0.000 0.871 38 D CB -0.609 40.152 40.800 -0.066 0.000 0.906 38 D HN 0.479 nan 8.370 nan 0.000 0.522 39 D N -1.246 119.047 120.400 -0.177 0.000 2.746 39 D HA -0.188 4.450 4.640 -0.003 0.000 0.236 39 D C -1.053 175.070 176.300 -0.295 0.000 1.129 39 D CA 1.140 54.989 54.000 -0.252 0.000 0.691 39 D CB -1.479 39.214 40.800 -0.179 0.000 1.077 39 D HN 0.207 nan 8.370 nan 0.000 0.432 40 T N -0.115 114.266 114.554 -0.289 0.000 2.912 40 T HA 0.561 4.910 4.350 -0.003 0.000 0.288 40 T C -0.763 173.751 174.700 -0.309 0.000 1.030 40 T CA -0.531 61.431 62.100 -0.231 0.000 1.020 40 T CB 0.602 69.419 68.868 -0.086 0.000 1.056 40 T HN 0.235 nan 8.240 nan 0.000 0.480 41 W N 3.120 124.383 121.300 -0.062 0.000 2.437 41 W HA 0.374 5.035 4.660 0.001 0.000 0.312 41 W C 0.630 177.208 176.519 0.098 0.000 1.242 41 W CA -0.556 56.765 57.345 -0.040 0.000 1.340 41 W CB 0.384 29.712 29.460 -0.220 0.000 1.327 41 W HN 0.560 nan 8.180 nan 0.000 0.476 42 E N 4.926 125.365 120.200 0.399 0.000 2.216 42 E HA 0.240 4.588 4.350 -0.003 0.000 0.279 42 E C -2.154 174.733 176.600 0.479 0.000 0.997 42 E CA -2.123 54.493 56.400 0.360 0.000 0.817 42 E CB 1.050 30.871 29.700 0.201 0.000 1.096 42 E HN -0.030 nan 8.360 nan 0.000 0.393 43 P HA -0.077 nan 4.420 nan 0.000 0.263 43 P C -0.801 176.578 177.300 0.132 0.000 1.195 43 P CA 0.505 63.670 63.100 0.109 0.000 0.762 43 P CB 0.286 32.037 31.700 0.085 0.000 0.799 44 F N 3.523 123.421 119.950 -0.086 0.000 2.557 44 F HA 0.565 5.089 4.527 -0.005 0.000 0.278 44 F C 0.294 176.067 175.800 -0.045 0.000 1.051 44 F CA 0.540 58.542 58.000 0.005 0.000 1.357 44 F CB 0.510 39.584 39.000 0.124 0.000 1.104 44 F HN 0.385 nan 8.300 nan 0.000 0.654 45 A N -0.583 122.202 122.820 -0.058 0.000 2.586 45 A HA 0.652 4.971 4.320 -0.003 0.000 0.291 45 A C -1.178 176.295 177.584 -0.184 0.000 1.062 45 A CA -0.326 51.620 52.037 -0.151 0.000 0.666 45 A CB 0.835 19.784 19.000 -0.085 0.000 1.281 45 A HN 0.010 nan 8.150 nan 0.000 0.421 46 S N -1.529 114.045 115.700 -0.210 0.000 2.556 46 S HA 0.933 5.402 4.470 -0.003 0.000 0.271 46 S C -0.167 174.278 174.600 -0.257 0.000 1.135 46 S CA 0.186 58.196 58.200 -0.317 0.000 0.858 46 S CB 2.050 65.075 63.200 -0.291 0.000 1.114 46 S HN 2.370 nan 8.310 nan 0.000 0.468 47 G N 1.502 110.128 108.800 -0.291 0.000 2.430 47 G HA2 0.540 4.498 3.960 -0.003 0.000 0.300 47 G HA3 0.540 4.498 3.960 -0.003 0.000 0.300 47 G C -2.366 172.433 174.900 -0.168 0.000 1.330 47 G CA -0.666 44.324 45.100 -0.184 0.000 0.813 47 G HN 0.574 nan 8.290 nan 0.000 0.487 48 K N 0.336 120.666 120.400 -0.116 0.000 2.422 48 K HA 0.601 4.919 4.320 -0.003 0.000 0.251 48 K C 0.005 176.555 176.600 -0.083 0.000 0.933 48 K CA -0.674 55.558 56.287 -0.091 0.000 0.798 48 K CB 2.171 34.634 32.500 -0.060 0.000 1.238 48 K HN 0.832 nan 8.250 nan 0.000 0.428 49 T N -0.676 113.824 114.554 -0.090 0.000 2.926 49 T HA 0.090 4.438 4.350 -0.003 0.000 0.307 49 T C 0.745 175.414 174.700 -0.052 0.000 1.059 49 T CA -0.565 61.483 62.100 -0.088 0.000 1.122 49 T CB 0.922 69.722 68.868 -0.114 0.000 0.972 49 T HN 0.556 nan 8.240 nan 0.000 0.545 50 S N 1.463 117.139 115.700 -0.040 0.000 2.646 50 S HA 0.287 4.756 4.470 -0.003 0.000 0.273 50 S C 1.180 175.773 174.600 -0.012 0.000 1.168 50 S CA -0.516 57.677 58.200 -0.013 0.000 1.013 50 S CB 0.526 63.734 63.200 0.014 0.000 1.098 50 S HN 0.735 nan 8.310 nan 0.000 0.544 51 E N 0.710 120.910 120.200 -0.000 0.000 2.171 51 E HA -0.096 4.252 4.350 -0.003 0.000 0.197 51 E C 1.960 178.562 176.600 0.003 0.000 0.997 51 E CA 1.791 58.193 56.400 0.004 0.000 0.810 51 E CB -0.420 29.284 29.700 0.006 0.000 0.738 51 E HN 0.724 nan 8.360 nan 0.000 0.467 52 S N -1.884 113.819 115.700 0.006 0.000 2.577 52 S HA 0.273 4.742 4.470 -0.003 0.000 0.219 52 S C 1.401 175.993 174.600 -0.014 0.000 0.962 52 S CA 0.368 58.571 58.200 0.005 0.000 0.921 52 S CB 0.361 63.575 63.200 0.023 0.000 0.789 52 S HN 0.312 nan 8.310 nan 0.000 0.497 53 G N 0.658 109.438 108.800 -0.033 0.000 2.160 53 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.251 53 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.251 53 G C -0.334 174.511 174.900 -0.091 0.000 1.008 53 G CA 0.265 45.323 45.100 -0.070 0.000 0.724 53 G HN 0.634 nan 8.290 nan 0.000 0.514 54 E N -1.061 119.090 120.200 -0.083 0.000 2.207 54 E HA 0.711 5.059 4.350 -0.003 0.000 0.270 54 E C -0.780 175.695 176.600 -0.208 0.000 0.927 54 E CA -1.065 55.239 56.400 -0.161 0.000 0.799 54 E CB 2.215 31.845 29.700 -0.117 0.000 1.172 54 E HN 0.180 nan 8.360 nan 0.000 0.404 55 L N 3.162 124.180 121.223 -0.341 0.000 2.406 55 L HA 0.328 4.667 4.340 -0.003 0.000 0.270 55 L C -1.477 175.121 176.870 -0.453 0.000 0.982 55 L CA -0.339 54.327 54.840 -0.290 0.000 0.843 55 L CB 0.849 42.794 42.059 -0.190 0.000 1.225 55 L HN 0.568 nan 8.230 nan 0.000 0.412 56 H N 3.229 122.262 119.070 -0.061 0.000 2.710 56 H HA 0.594 5.149 4.556 -0.003 0.000 0.361 56 H C 0.692 175.981 175.328 -0.064 0.000 1.175 56 H CA -0.207 55.806 56.048 -0.058 0.000 1.206 56 H CB 2.061 31.795 29.762 -0.047 0.000 1.750 56 H HN 0.767 nan 8.280 nan 0.000 0.553 57 G N 1.148 109.997 108.800 0.081 0.000 2.176 57 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.252 57 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.252 57 G C 1.054 175.930 174.900 -0.040 0.000 1.024 57 G CA 0.605 45.712 45.100 0.011 0.000 0.755 57 G HN 0.540 nan 8.290 nan 0.000 0.507 58 L N -1.257 119.928 121.223 -0.064 0.000 2.017 58 L HA 0.148 4.486 4.340 -0.003 0.000 0.208 58 L C 1.772 178.583 176.870 -0.099 0.000 1.073 58 L CA 2.027 56.816 54.840 -0.086 0.000 0.745 58 L CB -0.224 41.785 42.059 -0.083 0.000 0.894 58 L HN 0.483 nan 8.230 nan 0.000 0.432 59 T N -2.229 112.274 114.554 -0.085 0.000 2.681 59 T HA 0.421 4.769 4.350 -0.003 0.000 0.296 59 T C -0.867 173.822 174.700 -0.019 0.000 1.157 59 T CA -0.205 61.858 62.100 -0.062 0.000 1.025 59 T CB 1.737 70.632 68.868 0.046 0.000 1.441 59 T HN 0.215 nan 8.240 nan 0.000 0.504 60 T N -1.346 113.234 114.554 0.043 0.000 2.930 60 T HA 0.496 4.844 4.350 -0.003 0.000 0.290 60 T C 1.019 175.809 174.700 0.151 0.000 1.052 60 T CA -0.369 61.773 62.100 0.069 0.000 1.017 60 T CB 1.674 70.571 68.868 0.048 0.000 1.137 60 T HN 0.759 nan 8.240 nan 0.000 0.511 61 E N 0.440 120.723 120.200 0.138 0.000 2.085 61 E HA -0.244 4.104 4.350 -0.003 0.000 0.194 61 E C 1.472 178.184 176.600 0.187 0.000 0.994 61 E CA 1.796 58.305 56.400 0.182 0.000 0.801 61 E CB -0.118 29.659 29.700 0.130 0.000 0.743 61 E HN 0.775 nan 8.360 nan 0.000 0.453 62 E N 0.592 120.875 120.200 0.138 0.000 2.077 62 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 62 E C 2.155 178.850 176.600 0.159 0.000 0.989 62 E CA 1.622 58.095 56.400 0.122 0.000 0.800 62 E CB -0.118 29.631 29.700 0.082 0.000 0.746 62 E HN 0.409 nan 8.360 nan 0.000 0.452 63 Q N -0.690 119.226 119.800 0.194 0.000 2.230 63 Q HA -0.025 4.314 4.340 -0.003 0.000 0.202 63 Q C 0.241 176.533 176.000 0.486 0.000 0.963 63 Q CA 0.296 56.253 55.803 0.257 0.000 0.866 63 Q CB 0.036 28.869 28.738 0.158 0.000 0.931 63 Q HN 0.194 nan 8.270 nan 0.000 0.452 64 F N 2.849 122.952 119.950 0.255 0.000 2.626 64 F HA 0.152 4.678 4.527 -0.002 0.000 0.353 64 F C 0.197 176.081 175.800 0.140 0.000 1.230 64 F CA -1.438 56.688 58.000 0.211 0.000 1.298 64 F CB -0.357 38.707 39.000 0.107 0.000 1.670 64 F HN -0.248 nan 8.300 nan 0.000 0.633 65 V N 1.100 121.091 119.914 0.129 0.000 3.441 65 V HA 0.370 4.488 4.120 -0.003 0.000 0.300 65 V C 0.452 176.491 176.094 -0.091 0.000 1.062 65 V CA -1.036 61.271 62.300 0.011 0.000 1.064 65 V CB 0.793 32.667 31.823 0.085 0.000 1.197 65 V HN 0.504 nan 8.190 nan 0.000 0.451 66 E N 0.146 120.307 120.200 -0.065 0.000 2.414 66 E HA 0.490 4.838 4.350 -0.003 0.000 0.263 66 E C 0.126 176.697 176.600 -0.047 0.000 1.000 66 E CA 0.762 57.121 56.400 -0.068 0.000 0.914 66 E CB 0.331 30.003 29.700 -0.046 0.000 0.948 66 E HN 1.224 nan 8.360 nan 0.000 0.444 67 G N 3.037 111.811 108.800 -0.043 0.000 2.325 67 G HA2 0.233 4.192 3.960 -0.003 0.000 0.295 67 G HA3 0.233 4.192 3.960 -0.003 0.000 0.295 67 G C -1.376 173.397 174.900 -0.210 0.000 1.274 67 G CA -0.882 44.109 45.100 -0.182 0.000 0.857 67 G HN 0.499 nan 8.290 nan 0.000 0.499 68 I N 0.873 121.216 120.570 -0.379 0.000 2.362 68 I HA 0.464 4.632 4.170 -0.003 0.000 0.289 68 I C -1.027 174.852 176.117 -0.396 0.000 0.994 68 I CA -0.620 60.521 61.300 -0.266 0.000 1.158 68 I CB 1.421 39.327 38.000 -0.157 0.000 1.315 68 I HN 0.366 nan 8.210 nan 0.000 0.451 69 Y N 4.568 124.674 120.300 -0.323 0.000 2.487 69 Y HA 0.514 5.063 4.550 -0.002 0.000 0.337 69 Y C 0.026 175.800 175.900 -0.210 0.000 1.076 69 Y CA -0.847 57.075 58.100 -0.298 0.000 1.115 69 Y CB 1.865 39.933 38.460 -0.654 0.000 1.235 69 Y HN 0.399 nan 8.280 nan 0.000 0.468 70 K N 1.588 121.976 120.400 -0.020 0.000 2.463 70 K HA 0.678 4.996 4.320 -0.003 0.000 0.255 70 K C -2.098 174.545 176.600 0.072 0.000 0.942 70 K CA -0.545 55.639 56.287 -0.172 0.000 0.814 70 K CB 1.232 33.267 32.500 -0.774 0.000 1.122 70 K HN 0.517 nan 8.250 nan 0.000 0.425 71 V N 4.079 124.071 119.914 0.129 0.000 2.347 71 V HA 0.294 4.413 4.120 -0.003 0.000 0.280 71 V C -0.396 175.732 176.094 0.057 0.000 1.021 71 V CA -0.659 61.713 62.300 0.121 0.000 0.847 71 V CB 1.289 33.198 31.823 0.144 0.000 0.990 71 V HN 0.797 nan 8.190 nan 0.000 0.444 72 E N 4.538 124.771 120.200 0.056 0.000 2.151 72 E HA 0.564 4.912 4.350 -0.003 0.000 0.275 72 E C -1.105 175.497 176.600 0.003 0.000 0.936 72 E CA -0.532 55.855 56.400 -0.023 0.000 0.777 72 E CB 2.180 31.845 29.700 -0.058 0.000 1.108 72 E HN 0.566 nan 8.360 nan 0.000 0.401 73 I N 2.470 123.023 120.570 -0.028 0.000 2.378 73 I HA 0.084 4.252 4.170 -0.003 0.000 0.291 73 I C -0.094 176.024 176.117 0.002 0.000 0.992 73 I CA -0.606 60.672 61.300 -0.036 0.000 1.154 73 I CB 1.414 39.353 38.000 -0.102 0.000 1.315 73 I HN 0.376 nan 8.210 nan 0.000 0.448 74 D N 4.458 124.875 120.400 0.029 0.000 2.608 74 D HA 0.011 4.650 4.640 -0.003 0.000 0.224 74 D C 1.496 177.829 176.300 0.054 0.000 1.123 74 D CA -0.032 54.009 54.000 0.068 0.000 1.030 74 D CB 0.505 41.356 40.800 0.086 0.000 1.093 74 D HN 0.670 nan 8.370 nan 0.000 0.497 75 T N -0.171 114.420 114.554 0.062 0.000 2.867 75 T HA -0.190 4.158 4.350 -0.003 0.000 0.268 75 T C 1.845 176.686 174.700 0.234 0.000 1.057 75 T CA 0.962 63.114 62.100 0.087 0.000 1.136 75 T CB -0.057 68.887 68.868 0.128 0.000 0.874 75 T HN 0.264 nan 8.240 nan 0.000 0.466 76 K N 1.079 121.615 120.400 0.226 0.000 2.032 76 K HA -0.101 4.217 4.320 -0.003 0.000 0.209 76 K C 2.550 179.264 176.600 0.190 0.000 1.048 76 K CA 1.695 58.120 56.287 0.229 0.000 0.927 76 K CB -0.417 32.169 32.500 0.145 0.000 0.712 76 K HN 0.348 nan 8.250 nan 0.000 0.441 77 S N -0.324 115.457 115.700 0.135 0.000 2.399 77 S HA -0.152 4.317 4.470 -0.003 0.000 0.231 77 S C 1.529 176.176 174.600 0.078 0.000 1.022 77 S CA 1.131 59.388 58.200 0.095 0.000 0.983 77 S CB -0.424 62.822 63.200 0.077 0.000 0.803 77 S HN 0.433 nan 8.310 nan 0.000 0.480 78 Y N 0.877 121.119 120.300 -0.096 0.000 2.133 78 Y HA -0.172 4.376 4.550 -0.003 0.000 0.287 78 Y C 1.849 177.612 175.900 -0.229 0.000 1.134 78 Y CA 1.370 59.324 58.100 -0.243 0.000 1.133 78 Y CB -0.598 37.604 38.460 -0.431 0.000 0.987 78 Y HN 0.265 nan 8.280 nan 0.000 0.502 79 W N 1.144 122.485 121.300 0.068 0.000 2.358 79 W HA -0.166 4.492 4.660 -0.003 0.000 0.303 79 W C 2.315 178.809 176.519 -0.041 0.000 1.208 79 W CA 1.061 58.404 57.345 -0.003 0.000 1.274 79 W CB -0.189 29.334 29.460 0.105 0.000 1.138 79 W HN -0.125 nan 8.180 nan 0.000 0.515 80 K N 0.362 120.877 120.400 0.191 0.000 2.032 80 K HA -0.147 4.171 4.320 -0.003 0.000 0.209 80 K C 2.153 178.773 176.600 0.033 0.000 1.048 80 K CA 1.590 57.940 56.287 0.104 0.000 0.927 80 K CB -1.274 31.274 32.500 0.081 0.000 0.712 80 K HN 0.199 nan 8.250 nan 0.000 0.441 81 A N 1.749 124.551 122.820 -0.030 0.000 1.978 81 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 81 A C 2.181 179.709 177.584 -0.093 0.000 1.170 81 A CA 1.266 53.257 52.037 -0.076 0.000 0.636 81 A CB -0.598 18.328 19.000 -0.124 0.000 0.810 81 A HN 0.220 nan 8.150 nan 0.000 0.448 82 L N -2.049 119.107 121.223 -0.112 0.000 2.492 82 L HA 0.193 4.531 4.340 -0.003 0.000 0.223 82 L C 1.707 178.598 176.870 0.034 0.000 1.132 82 L CA 0.666 55.472 54.840 -0.056 0.000 0.850 82 L CB -0.509 41.532 42.059 -0.030 0.000 0.966 82 L HN 0.597 nan 8.230 nan 0.000 0.454 83 G N 0.821 109.654 108.800 0.055 0.000 2.163 83 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.213 83 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.213 83 G C 0.023 174.974 174.900 0.085 0.000 0.991 83 G CA -0.385 44.751 45.100 0.060 0.000 0.653 83 G HN 0.228 nan 8.290 nan 0.000 0.518 84 I N 1.028 121.679 120.570 0.135 0.000 2.498 84 I HA 0.605 4.773 4.170 -0.003 0.000 0.301 84 I C 0.477 176.683 176.117 0.149 0.000 0.984 84 I CA -0.797 60.589 61.300 0.142 0.000 1.204 84 I CB 2.107 40.212 38.000 0.175 0.000 1.362 84 I HN 0.060 nan 8.210 nan 0.000 0.471 85 S N 6.594 122.355 115.700 0.101 0.000 2.532 85 S HA 0.497 4.965 4.470 -0.003 0.000 0.318 85 S C -2.160 172.464 174.600 0.039 0.000 1.083 85 S CA -1.383 56.866 58.200 0.081 0.000 1.131 85 S CB 0.297 63.541 63.200 0.072 0.000 0.973 85 S HN 0.385 nan 8.310 nan 0.000 0.468 86 P HA 0.277 nan 4.420 nan 0.000 0.279 86 P C 0.439 177.592 177.300 -0.245 0.000 1.276 86 P CA -0.671 62.344 63.100 -0.141 0.000 0.801 86 P CB 0.647 32.362 31.700 0.026 0.000 1.127 87 F N 0.369 119.905 119.950 -0.691 0.000 2.179 87 F HA 0.042 4.567 4.527 -0.003 0.000 0.292 87 F C 0.995 176.518 175.800 -0.462 0.000 1.089 87 F CA 0.863 58.421 58.000 -0.738 0.000 1.295 87 F CB -0.825 37.488 39.000 -1.145 0.000 1.041 87 F HN 0.273 nan 8.300 nan 0.000 0.487 88 H N 0.735 119.767 119.070 -0.063 0.000 2.629 88 H HA 0.142 4.696 4.556 -0.003 0.000 0.357 88 H C 1.251 176.517 175.328 -0.105 0.000 1.121 88 H CA 0.102 56.102 56.048 -0.079 0.000 1.406 88 H CB 0.526 30.382 29.762 0.156 0.000 1.456 88 H HN 0.108 nan 8.280 nan 0.000 0.579 89 E N 1.465 121.615 120.200 -0.083 0.000 2.112 89 E HA -0.035 4.313 4.350 -0.003 0.000 0.190 89 E C 0.362 176.970 176.600 0.014 0.000 0.979 89 E CA 0.986 57.329 56.400 -0.096 0.000 0.814 89 E CB 0.217 29.811 29.700 -0.177 0.000 0.762 89 E HN 0.814 nan 8.360 nan 0.000 0.460 90 H N -3.216 115.891 119.070 0.062 0.000 2.904 90 H HA 0.593 5.147 4.556 -0.003 0.000 0.290 90 H C -1.479 173.791 175.328 -0.097 0.000 1.437 90 H CA -0.804 55.241 56.048 -0.005 0.000 1.147 90 H CB 0.769 30.522 29.762 -0.016 0.000 1.824 90 H HN -0.053 nan 8.280 nan 0.000 0.505 91 A N 1.079 123.890 122.820 -0.016 0.000 2.303 91 A HA 0.437 4.756 4.320 -0.003 0.000 0.320 91 A C -0.322 177.263 177.584 0.001 0.000 1.192 91 A CA -0.551 51.285 52.037 -0.336 0.000 0.821 91 A CB 1.270 19.726 19.000 -0.906 0.000 1.188 91 A HN 0.650 nan 8.150 nan 0.000 0.492 92 E N 2.033 122.297 120.200 0.108 0.000 2.199 92 E HA 0.612 4.960 4.350 -0.003 0.000 0.269 92 E C -1.693 174.966 176.600 0.098 0.000 0.899 92 E CA -0.519 55.935 56.400 0.091 0.000 0.772 92 E CB 1.809 31.591 29.700 0.137 0.000 1.155 92 E HN 0.375 nan 8.360 nan 0.000 0.408 93 V N 4.771 124.747 119.914 0.103 0.000 2.444 93 V HA 0.340 4.458 4.120 -0.003 0.000 0.294 93 V C -0.781 175.464 176.094 0.252 0.000 1.022 93 V CA -0.702 61.699 62.300 0.168 0.000 0.850 93 V CB 1.793 33.701 31.823 0.141 0.000 0.992 93 V HN 0.515 nan 8.190 nan 0.000 0.426 94 V N 6.885 126.957 119.914 0.264 0.000 2.444 94 V HA 0.711 4.829 4.120 -0.003 0.000 0.294 94 V C -0.603 175.712 176.094 0.368 0.000 1.022 94 V CA -0.529 61.921 62.300 0.250 0.000 0.850 94 V CB 1.237 33.157 31.823 0.161 0.000 0.992 94 V HN 0.803 nan 8.190 nan 0.000 0.426 95 F N 1.164 121.190 119.950 0.127 0.000 2.686 95 F HA 0.770 5.297 4.527 -0.001 0.000 0.311 95 F C -0.415 175.450 175.800 0.108 0.000 1.128 95 F CA -0.995 57.066 58.000 0.101 0.000 0.946 95 F CB 1.300 40.341 39.000 0.068 0.000 1.336 95 F HN 0.221 nan 8.300 nan 0.000 0.457 96 T N 1.990 116.642 114.554 0.164 0.000 2.806 96 T HA 0.752 5.101 4.350 -0.003 0.000 0.290 96 T C -0.247 174.517 174.700 0.106 0.000 0.966 96 T CA -0.022 62.107 62.100 0.048 0.000 1.060 96 T CB 1.066 69.974 68.868 0.067 0.000 0.927 96 T HN 0.944 nan 8.240 nan 0.000 0.485 97 A N 3.126 125.918 122.820 -0.047 0.000 2.380 97 A HA 0.690 5.009 4.320 -0.003 0.000 0.315 97 A C 0.483 177.996 177.584 -0.118 0.000 1.101 97 A CA -0.924 51.029 52.037 -0.139 0.000 0.771 97 A CB 0.587 19.216 19.000 -0.618 0.000 1.287 97 A HN 0.839 nan 8.150 nan 0.000 0.436 98 N N 0.657 119.358 118.700 0.001 0.000 2.708 98 N HA -0.192 4.547 4.740 -0.003 0.000 0.249 98 N C 0.140 175.658 175.510 0.014 0.000 1.097 98 N CA 1.310 54.366 53.050 0.010 0.000 0.710 98 N CB -0.710 37.698 38.487 -0.133 0.000 1.032 98 N HN 0.906 nan 8.380 nan 0.000 0.551 99 D N -0.474 119.952 120.400 0.044 0.000 2.349 99 D HA -0.025 4.613 4.640 -0.003 0.000 0.224 99 D C 0.533 176.853 176.300 0.033 0.000 1.029 99 D CA 0.660 54.677 54.000 0.029 0.000 0.879 99 D CB -0.135 40.683 40.800 0.029 0.000 0.906 99 D HN 0.327 nan 8.370 nan 0.000 0.528 100 S N -0.893 114.833 115.700 0.043 0.000 2.526 100 S HA 0.565 5.034 4.470 -0.003 0.000 0.220 100 S C 0.506 175.126 174.600 0.033 0.000 1.159 100 S CA -0.252 57.969 58.200 0.034 0.000 1.196 100 S CB 0.322 63.543 63.200 0.036 0.000 1.225 100 S HN 0.597 nan 8.310 nan 0.000 0.432 101 G N 2.104 110.922 108.800 0.030 0.000 2.730 101 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.686 101 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.686 101 G C -3.350 171.576 174.900 0.044 0.000 1.343 101 G CA -1.015 44.103 45.100 0.030 0.000 0.826 101 G HN 0.424 nan 8.290 nan 0.000 0.582 102 P HA 0.344 nan 4.420 nan 0.000 0.267 102 P C 0.030 177.379 177.300 0.082 0.000 1.205 102 P CA 0.163 63.309 63.100 0.077 0.000 0.765 102 P CB 0.620 32.367 31.700 0.080 0.000 0.828 103 R N 2.673 123.248 120.500 0.125 0.000 2.922 103 R HA 0.560 4.899 4.340 -0.003 0.000 0.256 103 R C 0.082 176.378 176.300 -0.007 0.000 1.138 103 R CA -1.013 55.069 56.100 -0.030 0.000 0.995 103 R CB 1.495 31.643 30.300 -0.254 0.000 1.226 103 R HN 0.433 nan 8.270 nan 0.000 0.481 104 R N 0.552 120.939 120.500 -0.189 0.000 2.460 104 R HA 0.454 4.792 4.340 -0.003 0.000 0.303 104 R C -0.946 175.157 176.300 -0.328 0.000 0.968 104 R CA -0.528 55.524 56.100 -0.080 0.000 0.889 104 R CB 1.251 31.527 30.300 -0.041 0.000 1.123 104 R HN 0.454 nan 8.270 nan 0.000 0.455 105 Y N 0.330 120.657 120.300 0.045 0.000 2.376 105 Y HA 0.272 4.820 4.550 -0.003 0.000 0.340 105 Y C 0.291 176.148 175.900 -0.071 0.000 0.965 105 Y CA -0.712 57.375 58.100 -0.022 0.000 1.078 105 Y CB 2.497 40.965 38.460 0.013 0.000 1.193 105 Y HN 0.518 nan 8.280 nan 0.000 0.452 106 T N 1.561 116.125 114.554 0.016 0.000 2.809 106 T HA 0.694 5.042 4.350 -0.003 0.000 0.284 106 T C -0.904 173.767 174.700 -0.048 0.000 0.992 106 T CA -0.594 61.492 62.100 -0.023 0.000 0.957 106 T CB 0.432 69.280 68.868 -0.033 0.000 0.942 106 T HN 0.356 nan 8.240 nan 0.000 0.439 107 I N 3.611 124.141 120.570 -0.067 0.000 2.321 107 I HA 0.642 4.810 4.170 -0.003 0.000 0.291 107 I C 0.400 176.479 176.117 -0.064 0.000 0.998 107 I CA -0.344 60.906 61.300 -0.083 0.000 1.227 107 I CB 1.359 39.300 38.000 -0.100 0.000 1.368 107 I HN 0.986 nan 8.210 nan 0.000 0.466 108 A N 5.302 128.093 122.820 -0.048 0.000 2.340 108 A HA 0.975 5.293 4.320 -0.003 0.000 0.331 108 A C -0.752 176.820 177.584 -0.020 0.000 1.140 108 A CA -0.506 51.508 52.037 -0.039 0.000 0.801 108 A CB 1.327 20.311 19.000 -0.027 0.000 1.234 108 A HN 0.769 nan 8.150 nan 0.000 0.469 109 A N 1.044 123.848 122.820 -0.026 0.000 2.449 109 A HA 0.690 5.008 4.320 -0.003 0.000 0.302 109 A C -1.471 176.122 177.584 0.014 0.000 1.048 109 A CA -0.417 51.621 52.037 0.002 0.000 0.708 109 A CB 1.328 20.300 19.000 -0.046 0.000 1.274 109 A HN 1.667 nan 8.150 nan 0.000 0.410 110 L N 2.815 124.079 121.223 0.068 0.000 2.325 110 L HA 0.732 5.070 4.340 -0.003 0.000 0.281 110 L C -1.396 175.570 176.870 0.160 0.000 1.004 110 L CA -0.261 54.631 54.840 0.086 0.000 0.823 110 L CB 0.984 43.091 42.059 0.081 0.000 1.236 110 L HN 0.611 nan 8.230 nan 0.000 0.415 111 L N 4.238 125.577 121.223 0.193 0.000 2.329 111 L HA 0.739 5.077 4.340 -0.003 0.000 0.279 111 L C -0.031 177.154 176.870 0.525 0.000 1.014 111 L CA -0.365 54.690 54.840 0.358 0.000 0.814 111 L CB 1.869 44.124 42.059 0.326 0.000 1.257 111 L HN 0.613 nan 8.230 nan 0.000 0.424 112 S N 1.421 117.382 115.700 0.434 0.000 2.632 112 S HA 0.470 4.938 4.470 -0.003 0.000 0.289 112 S C -2.081 172.416 174.600 -0.171 0.000 1.115 112 S CA -0.983 57.316 58.200 0.165 0.000 0.889 112 S CB 2.356 65.618 63.200 0.103 0.000 1.116 112 S HN 0.364 nan 8.310 nan 0.000 0.486 113 P HA -0.058 nan 4.420 nan 0.000 0.216 113 P C 0.170 177.358 177.300 -0.186 0.000 1.150 113 P CA 1.381 64.056 63.100 -0.708 0.000 0.837 113 P CB 0.057 31.446 31.700 -0.519 0.000 0.786 114 Y N -1.470 118.780 120.300 -0.084 0.000 2.531 114 Y HA 0.358 4.906 4.550 -0.002 0.000 0.249 114 Y C 0.952 176.929 175.900 0.129 0.000 1.168 114 Y CA -0.117 57.979 58.100 -0.006 0.000 1.226 114 Y CB 0.370 38.739 38.460 -0.151 0.000 1.177 114 Y HN -0.091 nan 8.280 nan 0.000 0.527 115 S N -0.256 115.608 115.700 0.274 0.000 2.588 115 S HA 0.683 5.151 4.470 -0.003 0.000 0.269 115 S C -1.645 173.091 174.600 0.227 0.000 1.157 115 S CA -0.565 57.752 58.200 0.194 0.000 0.824 115 S CB 1.241 64.494 63.200 0.089 0.000 1.126 115 S HN 0.189 nan 8.310 nan 0.000 0.464 116 Y N -0.547 119.761 120.300 0.013 0.000 2.581 116 Y HA 0.825 5.373 4.550 -0.003 0.000 0.337 116 Y C -0.840 175.057 175.900 -0.005 0.000 1.108 116 Y CA -0.449 57.653 58.100 0.004 0.000 1.033 116 Y CB 1.075 39.514 38.460 -0.034 0.000 1.318 116 Y HN 1.046 nan 8.280 nan 0.000 0.459 117 S N 1.555 117.384 115.700 0.216 0.000 2.542 117 S HA 0.837 5.305 4.470 -0.003 0.000 0.293 117 S C -1.273 173.429 174.600 0.171 0.000 1.089 117 S CA -0.262 58.004 58.200 0.110 0.000 0.961 117 S CB 2.135 65.363 63.200 0.046 0.000 1.062 117 S HN 1.171 nan 8.310 nan 0.000 0.483 118 T N 1.285 115.916 114.554 0.128 0.000 2.933 118 T HA 0.690 5.039 4.350 -0.003 0.000 0.305 118 T C -1.110 173.619 174.700 0.047 0.000 1.092 118 T CA -0.238 61.920 62.100 0.097 0.000 1.008 118 T CB 1.873 70.819 68.868 0.130 0.000 1.102 118 T HN 0.936 nan 8.240 nan 0.000 0.469 119 T N 1.703 116.268 114.554 0.019 0.000 2.864 119 T HA 0.825 5.174 4.350 -0.003 0.000 0.299 119 T C -1.588 173.096 174.700 -0.026 0.000 1.166 119 T CA -0.209 61.892 62.100 0.001 0.000 1.007 119 T CB 1.422 70.292 68.868 0.003 0.000 1.219 119 T HN 0.995 nan 8.240 nan 0.000 0.506 120 A N 1.778 124.576 122.820 -0.036 0.000 2.401 120 A HA 0.800 5.118 4.320 -0.003 0.000 0.310 120 A C -1.251 176.307 177.584 -0.043 0.000 1.075 120 A CA -0.585 51.418 52.037 -0.057 0.000 0.746 120 A CB 1.727 20.673 19.000 -0.090 0.000 1.277 120 A HN 0.752 nan 8.150 nan 0.000 0.425 121 V N 1.983 121.866 119.914 -0.052 0.000 2.378 121 V HA 0.498 4.616 4.120 -0.003 0.000 0.288 121 V C -0.472 175.556 176.094 -0.110 0.000 1.016 121 V CA -0.525 61.739 62.300 -0.061 0.000 0.840 121 V CB 1.173 32.967 31.823 -0.049 0.000 0.994 121 V HN 0.625 nan 8.190 nan 0.000 0.431 122 V N 3.960 123.789 119.914 -0.142 0.000 2.448 122 V HA 0.614 4.732 4.120 -0.003 0.000 0.295 122 V C 0.183 176.155 176.094 -0.204 0.000 1.025 122 V CA -0.111 62.022 62.300 -0.279 0.000 0.859 122 V CB 2.081 33.748 31.823 -0.259 0.000 0.988 122 V HN 0.931 nan 8.190 nan 0.000 0.431 123 T N 3.333 117.748 114.554 -0.231 0.000 2.907 123 T HA 0.374 4.722 4.350 -0.003 0.000 0.292 123 T C -0.531 174.097 174.700 -0.120 0.000 1.043 123 T CA -0.530 61.490 62.100 -0.134 0.000 1.003 123 T CB 1.607 70.420 68.868 -0.093 0.000 1.084 123 T HN 0.636 nan 8.240 nan 0.000 0.483 124 N N 2.990 121.647 118.700 -0.071 0.000 2.414 124 N HA 0.408 5.147 4.740 -0.003 0.000 0.256 124 N C -2.453 173.041 175.510 -0.026 0.000 1.029 124 N CA -1.663 51.360 53.050 -0.044 0.000 0.948 124 N CB 0.563 39.031 38.487 -0.031 0.000 1.102 124 N HN 0.225 nan 8.380 nan 0.000 0.496 125 P HA -0.001 nan 4.420 nan 0.000 0.270 125 P C -0.362 176.939 177.300 0.001 0.000 1.221 125 P CA 0.213 63.314 63.100 0.002 0.000 0.788 125 P CB 0.533 32.245 31.700 0.020 0.000 0.904 126 K N 1.547 121.949 120.400 0.004 0.000 2.202 126 K HA 0.218 4.537 4.320 -0.003 0.000 0.264 126 K C 0.143 176.747 176.600 0.007 0.000 1.010 126 K CA -0.076 56.213 56.287 0.003 0.000 0.940 126 K CB 0.493 32.995 32.500 0.002 0.000 0.983 126 K HN 0.459 nan 8.250 nan 0.000 0.475 127 E N 0.000 120.204 120.200 0.006 0.000 2.725 127 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 127 E CA 0.000 56.405 56.400 0.008 0.000 0.976 127 E CB 0.000 29.705 29.700 0.008 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440