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 1ict_1_E DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 174.984 174.990 -0.009 0.000 1.270 10 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 10 C CB 0.000 27.744 27.740 0.007 0.000 2.134 11 P HA 0.117 nan 4.420 nan 0.000 0.236 11 P C -0.096 177.112 177.300 -0.154 0.000 1.177 11 P CA 0.550 63.637 63.100 -0.021 0.000 0.773 11 P CB 0.779 32.483 31.700 0.006 0.000 0.878 12 L N 0.619 121.689 121.223 -0.255 0.000 2.549 12 L HA 0.559 4.899 4.340 0.000 0.000 0.259 12 L C -1.677 175.117 176.870 -0.127 0.000 0.934 12 L CA -0.913 53.783 54.840 -0.241 0.000 0.865 12 L CB 2.037 43.773 42.059 -0.539 0.000 1.352 12 L HN -0.085 nan 8.230 nan 0.000 0.410 13 M N 5.042 124.598 119.600 -0.073 0.000 2.342 13 M HA 0.576 5.056 4.480 0.000 0.000 0.260 13 M C -1.163 175.105 176.300 -0.052 0.000 1.023 13 M CA -0.812 54.462 55.300 -0.045 0.000 0.919 13 M CB 1.049 33.654 32.600 0.008 0.000 2.048 13 M HN 0.401 nan 8.290 nan 0.000 0.479 14 V N -0.018 119.854 119.914 -0.070 0.000 3.295 14 V HA 0.794 4.914 4.120 0.000 0.000 0.308 14 V C -0.327 175.729 176.094 -0.063 0.000 1.068 14 V CA -0.277 61.971 62.300 -0.085 0.000 1.062 14 V CB 1.765 33.519 31.823 -0.114 0.000 1.162 14 V HN 1.101 nan 8.190 nan 0.000 0.456 15 K N 1.031 121.385 120.400 -0.077 0.000 2.606 15 K HA 0.574 4.894 4.320 0.000 0.000 0.259 15 K C -2.202 174.343 176.600 -0.091 0.000 1.001 15 K CA -0.507 55.740 56.287 -0.066 0.000 0.881 15 K CB 2.074 34.548 32.500 -0.044 0.000 1.288 15 K HN 0.725 nan 8.250 nan 0.000 0.452 16 V N 5.475 125.319 119.914 -0.118 0.000 2.495 16 V HA 0.555 4.675 4.120 0.000 0.000 0.298 16 V C -0.258 175.747 176.094 -0.147 0.000 1.031 16 V CA -0.838 61.366 62.300 -0.160 0.000 0.871 16 V CB 1.475 33.145 31.823 -0.254 0.000 0.988 16 V HN 0.618 nan 8.190 nan 0.000 0.432 17 L N 2.835 123.988 121.223 -0.117 0.000 2.333 17 L HA 0.658 4.998 4.340 0.000 0.000 0.269 17 L C -0.541 176.294 176.870 -0.060 0.000 1.010 17 L CA -0.624 54.174 54.840 -0.070 0.000 0.818 17 L CB 2.111 44.156 42.059 -0.022 0.000 1.306 17 L HN 0.529 nan 8.230 nan 0.000 0.430 18 D N 0.814 121.214 120.400 0.000 0.000 2.280 18 D HA 0.364 5.004 4.640 0.000 0.000 0.236 18 D C 0.341 176.736 176.300 0.159 0.000 1.082 18 D CA -0.212 53.850 54.000 0.105 0.000 0.834 18 D CB 2.358 43.257 40.800 0.164 0.000 1.100 18 D HN 0.656 nan 8.370 nan 0.000 0.486 19 A N 3.481 126.429 122.820 0.213 0.000 2.072 19 A HA 0.004 4.324 4.320 0.000 0.000 0.216 19 A C 1.928 179.613 177.584 0.168 0.000 1.156 19 A CA 0.593 52.728 52.037 0.165 0.000 0.701 19 A CB 0.054 19.145 19.000 0.152 0.000 0.816 19 A HN 0.491 nan 8.150 nan 0.000 0.458 20 V N -0.171 119.892 119.914 0.248 0.000 2.273 20 V HA -0.168 3.952 4.120 0.000 0.000 0.242 20 V C 2.496 178.685 176.094 0.158 0.000 1.035 20 V CA 2.051 64.466 62.300 0.193 0.000 1.013 20 V CB -0.843 31.124 31.823 0.239 0.000 0.652 20 V HN 0.459 nan 8.190 nan 0.000 0.452 21 R N 0.535 121.148 120.500 0.188 0.000 2.119 21 R HA 0.222 4.562 4.340 0.000 0.000 0.222 21 R C 1.465 177.823 176.300 0.096 0.000 1.088 21 R CA 0.857 57.036 56.100 0.130 0.000 0.984 21 R CB -0.382 29.999 30.300 0.135 0.000 0.884 21 R HN 0.653 nan 8.270 nan 0.000 0.447 22 G N 0.901 109.761 108.800 0.101 0.000 2.341 22 G HA2 -0.246 3.714 3.960 0.000 0.000 0.278 22 G HA3 -0.246 3.714 3.960 0.000 0.000 0.278 22 G C -0.250 174.684 174.900 0.056 0.000 1.111 22 G CA 0.269 45.411 45.100 0.070 0.000 0.982 22 G HN 0.494 nan 8.290 nan 0.000 0.502 23 S N -1.400 114.336 115.700 0.061 0.000 2.672 23 S HA 0.891 5.361 4.470 0.000 0.000 0.271 23 S C -3.216 171.403 174.600 0.031 0.000 1.171 23 S CA -0.901 57.325 58.200 0.043 0.000 0.817 23 S CB 2.868 66.098 63.200 0.049 0.000 1.150 23 S HN 0.396 nan 8.310 nan 0.000 0.478 24 P HA 0.364 nan 4.420 nan 0.000 0.276 24 P C -0.650 176.643 177.300 -0.012 0.000 1.230 24 P CA -0.012 63.081 63.100 -0.012 0.000 0.776 24 P CB 0.635 32.329 31.700 -0.011 0.000 0.888 25 A N 5.412 128.173 122.820 -0.099 0.000 2.444 25 A HA 0.296 4.616 4.320 0.000 0.000 0.287 25 A C 0.623 178.164 177.584 -0.070 0.000 1.195 25 A CA -0.385 51.542 52.037 -0.183 0.000 0.858 25 A CB -0.913 17.667 19.000 -0.700 0.000 1.117 25 A HN 0.482 nan 8.150 nan 0.000 0.521 26 I N 1.746 122.374 120.570 0.096 0.000 2.532 26 I HA 0.130 4.300 4.170 0.000 0.000 0.292 26 I C 0.471 176.632 176.117 0.073 0.000 1.014 26 I CA -0.444 60.887 61.300 0.053 0.000 1.340 26 I CB 0.732 38.757 38.000 0.041 0.000 1.422 26 I HN 0.878 nan 8.210 nan 0.000 0.528 27 N N 1.890 120.596 118.700 0.010 0.000 2.727 27 N HA -0.142 4.598 4.740 0.000 0.000 0.249 27 N C -1.043 174.472 175.510 0.009 0.000 1.048 27 N CA 0.009 53.058 53.050 -0.001 0.000 0.714 27 N CB -0.956 37.533 38.487 0.003 0.000 0.959 27 N HN 0.238 nan 8.380 nan 0.000 0.544 28 V N 0.430 120.318 119.914 -0.043 0.000 2.364 28 V HA 0.594 4.715 4.120 0.000 0.000 0.272 28 V C 0.842 176.868 176.094 -0.113 0.000 1.036 28 V CA -0.736 61.511 62.300 -0.087 0.000 0.880 28 V CB 1.381 33.051 31.823 -0.254 0.000 0.991 28 V HN 0.373 nan 8.190 nan 0.000 0.460 29 A N 5.577 128.346 122.820 -0.085 0.000 2.491 29 A HA 0.524 4.844 4.320 0.000 0.000 0.261 29 A C -0.199 177.288 177.584 -0.161 0.000 1.101 29 A CA 0.028 51.993 52.037 -0.120 0.000 0.772 29 A CB 0.066 19.047 19.000 -0.031 0.000 1.043 29 A HN 0.721 nan 8.150 nan 0.000 0.501 30 V N 5.155 124.906 119.914 -0.272 0.000 2.540 30 V HA 0.388 4.508 4.120 0.000 0.000 0.302 30 V C -0.382 175.465 176.094 -0.412 0.000 1.035 30 V CA -0.612 61.537 62.300 -0.252 0.000 0.873 30 V CB 1.594 33.296 31.823 -0.201 0.000 0.992 30 V HN 0.935 nan 8.190 nan 0.000 0.428 31 H N 2.795 121.731 119.070 -0.224 0.000 2.529 31 H HA 0.594 5.150 4.556 0.000 0.000 0.348 31 H C -1.113 173.989 175.328 -0.376 0.000 1.079 31 H CA -0.463 55.406 56.048 -0.299 0.000 1.198 31 H CB 2.510 31.995 29.762 -0.461 0.000 1.521 31 H HN 0.398 nan 8.280 nan 0.000 0.514 32 V N 5.438 125.320 119.914 -0.053 0.000 2.417 32 V HA 0.329 4.449 4.120 0.000 0.000 0.291 32 V C -0.216 176.085 176.094 0.345 0.000 1.024 32 V CA -0.461 61.901 62.300 0.104 0.000 0.861 32 V CB 0.842 32.859 31.823 0.323 0.000 0.985 32 V HN 0.577 nan 8.190 nan 0.000 0.436 33 F N 3.464 123.565 119.950 0.252 0.000 2.538 33 F HA 0.682 5.209 4.527 0.000 0.000 0.325 33 F C 0.308 176.257 175.800 0.248 0.000 1.066 33 F CA -1.106 57.052 58.000 0.264 0.000 0.946 33 F CB 2.330 41.417 39.000 0.145 0.000 1.199 33 F HN 0.308 nan 8.300 nan 0.000 0.473 34 R N 2.156 122.891 120.500 0.391 0.000 2.534 34 R HA 0.315 4.655 4.340 0.000 0.000 0.301 34 R C -1.100 175.221 176.300 0.035 0.000 0.961 34 R CA -0.999 55.046 56.100 -0.093 0.000 0.871 34 R CB 1.683 31.763 30.300 -0.366 0.000 1.170 34 R HN 0.499 nan 8.270 nan 0.000 0.446 35 K N 3.050 123.386 120.400 -0.107 0.000 2.378 35 K HA 0.247 4.567 4.320 0.000 0.000 0.288 35 K C -0.901 175.513 176.600 -0.309 0.000 1.057 35 K CA 0.107 56.176 56.287 -0.362 0.000 0.971 35 K CB 0.965 33.179 32.500 -0.477 0.000 0.975 35 K HN 0.620 nan 8.250 nan 0.000 0.475 36 A N 3.758 126.411 122.820 -0.277 0.000 2.264 36 A HA 0.593 4.913 4.320 0.000 0.000 0.304 36 A C 1.211 178.667 177.584 -0.212 0.000 1.100 36 A CA 0.052 51.972 52.037 -0.195 0.000 0.839 36 A CB 0.589 19.507 19.000 -0.137 0.000 1.121 36 A HN 0.898 nan 8.150 nan 0.000 0.496 37 A N 0.628 123.355 122.820 -0.155 0.000 1.917 37 A HA -0.188 4.132 4.320 0.000 0.000 0.219 37 A C 1.261 178.757 177.584 -0.147 0.000 1.182 37 A CA 1.956 53.910 52.037 -0.138 0.000 0.633 37 A CB -0.849 18.092 19.000 -0.099 0.000 0.819 37 A HN 0.844 nan 8.150 nan 0.000 0.448 38 D N -0.547 119.768 120.400 -0.141 0.000 2.389 38 D HA -0.070 4.570 4.640 0.000 0.000 0.250 38 D C -0.329 175.864 176.300 -0.180 0.000 1.136 38 D CA 0.911 54.831 54.000 -0.135 0.000 0.945 38 D CB -0.453 40.281 40.800 -0.110 0.000 0.890 38 D HN 0.462 nan 8.370 nan 0.000 0.525 39 D N 0.144 120.399 120.400 -0.241 0.000 3.028 39 D HA -0.171 4.469 4.640 0.000 0.000 0.211 39 D C 0.560 176.576 176.300 -0.474 0.000 1.136 39 D CA 1.736 55.538 54.000 -0.330 0.000 0.987 39 D CB -1.559 39.107 40.800 -0.223 0.000 1.128 39 D HN 0.537 nan 8.370 nan 0.000 0.406 40 T N -3.122 111.198 114.554 -0.390 0.000 2.881 40 T HA 0.486 4.837 4.350 0.000 0.000 0.278 40 T C 0.160 174.555 174.700 -0.509 0.000 0.982 40 T CA -0.743 61.123 62.100 -0.389 0.000 0.989 40 T CB 1.056 69.818 68.868 -0.177 0.000 1.058 40 T HN 0.138 nan 8.240 nan 0.000 0.529 41 W N 0.841 122.066 121.300 -0.124 0.000 2.361 41 W HA 0.447 5.107 4.660 0.000 0.000 0.309 41 W C 0.253 176.618 176.519 -0.256 0.000 1.122 41 W CA -0.805 56.438 57.345 -0.170 0.000 1.208 41 W CB 0.837 30.178 29.460 -0.198 0.000 1.246 41 W HN 0.478 nan 8.180 nan 0.000 0.490 42 E N 4.730 124.975 120.200 0.075 0.000 2.200 42 E HA 0.170 4.520 4.350 0.000 0.000 0.283 42 E C -2.150 174.519 176.600 0.115 0.000 1.015 42 E CA -2.174 54.251 56.400 0.042 0.000 0.819 42 E CB 1.097 30.848 29.700 0.086 0.000 1.081 42 E HN 0.115 nan 8.360 nan 0.000 0.397 43 P HA 0.005 nan 4.420 nan 0.000 0.263 43 P C 0.501 178.042 177.300 0.401 0.000 1.601 43 P CA -0.031 63.229 63.100 0.268 0.000 1.161 43 P CB -0.299 31.482 31.700 0.134 0.000 1.730 44 F N 3.784 123.950 119.950 0.358 0.000 2.046 44 F HA -0.004 4.523 4.527 0.000 0.000 0.297 44 F C 1.029 176.965 175.800 0.226 0.000 1.123 44 F CA 2.019 60.196 58.000 0.295 0.000 1.199 44 F CB 0.069 39.309 39.000 0.401 0.000 0.972 44 F HN 0.349 nan 8.300 nan 0.000 0.474 45 A N -1.514 121.523 122.820 0.363 0.000 2.557 45 A HA 0.682 5.002 4.320 0.000 0.000 0.292 45 A C -0.890 176.771 177.584 0.127 0.000 1.139 45 A CA 0.029 52.148 52.037 0.136 0.000 0.665 45 A CB 0.764 19.805 19.000 0.068 0.000 1.285 45 A HN 0.598 nan 8.150 nan 0.000 0.433 46 S N -1.607 114.090 115.700 -0.005 0.000 2.597 46 S HA 0.849 5.319 4.470 0.000 0.000 0.274 46 S C -0.444 174.042 174.600 -0.190 0.000 1.132 46 S CA 0.219 58.324 58.200 -0.158 0.000 0.835 46 S CB 0.793 63.896 63.200 -0.160 0.000 1.092 46 S HN 2.781 nan 8.310 nan 0.000 0.457 47 G N 0.751 109.382 108.800 -0.283 0.000 2.328 47 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 47 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 47 G C -2.387 172.388 174.900 -0.209 0.000 1.413 47 G CA -0.994 43.982 45.100 -0.206 0.000 0.817 47 G HN 0.734 nan 8.290 nan 0.000 0.546 48 K N 0.576 120.885 120.400 -0.152 0.000 2.207 48 K HA 0.600 4.920 4.320 0.000 0.000 0.255 48 K C 0.220 176.751 176.600 -0.115 0.000 0.941 48 K CA -0.657 55.555 56.287 -0.125 0.000 0.825 48 K CB 1.836 34.285 32.500 -0.086 0.000 1.119 48 K HN 0.733 nan 8.250 nan 0.000 0.430 49 T N -0.561 113.928 114.554 -0.109 0.000 2.916 49 T HA 0.046 4.396 4.350 0.000 0.000 0.303 49 T C 0.855 175.519 174.700 -0.060 0.000 1.025 49 T CA -0.745 61.298 62.100 -0.094 0.000 1.142 49 T CB 0.706 69.510 68.868 -0.107 0.000 0.947 49 T HN 0.612 nan 8.240 nan 0.000 0.544 50 S N 2.463 118.138 115.700 -0.043 0.000 2.618 50 S HA 0.110 4.580 4.470 0.000 0.000 0.254 50 S C 1.162 175.762 174.600 -0.000 0.000 1.284 50 S CA -0.552 57.641 58.200 -0.013 0.000 0.975 50 S CB 0.086 63.302 63.200 0.027 0.000 1.022 50 S HN 0.791 nan 8.310 nan 0.000 0.571 51 E N 0.375 120.581 120.200 0.010 0.000 2.204 51 E HA -0.061 4.289 4.350 0.000 0.000 0.194 51 E C 2.065 178.671 176.600 0.010 0.000 0.989 51 E CA 1.155 57.561 56.400 0.010 0.000 0.824 51 E CB -0.260 29.446 29.700 0.010 0.000 0.756 51 E HN 0.611 nan 8.360 nan 0.000 0.477 52 S N -0.594 115.116 115.700 0.018 0.000 2.461 52 S HA 0.043 4.513 4.470 0.000 0.000 0.228 52 S C 1.585 176.186 174.600 0.001 0.000 1.005 52 S CA 0.659 58.865 58.200 0.011 0.000 0.942 52 S CB 0.425 63.637 63.200 0.020 0.000 0.776 52 S HN 0.518 nan 8.310 nan 0.000 0.514 53 G N 1.897 110.696 108.800 -0.002 0.000 2.157 53 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 53 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 53 G C -0.274 174.606 174.900 -0.034 0.000 0.982 53 G CA 0.124 45.205 45.100 -0.032 0.000 0.650 53 G HN 0.634 nan 8.290 nan 0.000 0.527 54 E N -0.738 119.469 120.200 0.012 0.000 2.256 54 E HA 0.724 5.074 4.350 0.000 0.000 0.267 54 E C -0.967 175.660 176.600 0.044 0.000 0.892 54 E CA -1.407 55.017 56.400 0.040 0.000 0.775 54 E CB 2.290 32.043 29.700 0.088 0.000 1.207 54 E HN 0.301 nan 8.360 nan 0.000 0.420 55 L N 3.706 124.914 121.223 -0.023 0.000 2.599 55 L HA 0.164 4.504 4.340 0.000 0.000 0.241 55 L C -0.565 176.221 176.870 -0.140 0.000 1.207 55 L CA -0.503 54.250 54.840 -0.144 0.000 0.987 55 L CB -0.258 41.715 42.059 -0.143 0.000 1.318 55 L HN 0.562 nan 8.230 nan 0.000 0.458 56 H N 0.968 119.999 119.070 -0.064 0.000 2.615 56 H HA 0.530 5.086 4.556 0.000 0.000 0.363 56 H C 0.642 175.935 175.328 -0.059 0.000 1.148 56 H CA -0.455 55.557 56.048 -0.060 0.000 1.401 56 H CB 0.760 30.493 29.762 -0.049 0.000 1.461 56 H HN 0.606 nan 8.280 nan 0.000 0.588 57 G N 1.780 110.574 108.800 -0.010 0.000 2.326 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.286 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.286 57 G C 0.291 175.134 174.900 -0.094 0.000 1.096 57 G CA 0.261 45.331 45.100 -0.050 0.000 1.003 57 G HN 0.580 nan 8.290 nan 0.000 0.503 58 L N -0.396 120.771 121.223 -0.093 0.000 2.375 58 L HA 0.488 4.828 4.340 0.000 0.000 0.215 58 L C 1.462 178.284 176.870 -0.079 0.000 1.108 58 L CA 2.267 57.056 54.840 -0.085 0.000 0.830 58 L CB 0.296 42.316 42.059 -0.065 0.000 0.959 58 L HN 0.654 nan 8.230 nan 0.000 0.457 59 T N -2.365 112.138 114.554 -0.084 0.000 2.762 59 T HA 0.518 4.868 4.350 0.000 0.000 0.301 59 T C -0.763 173.908 174.700 -0.048 0.000 1.299 59 T CA -0.009 62.044 62.100 -0.079 0.000 1.005 59 T CB 1.211 70.100 68.868 0.035 0.000 1.377 59 T HN 0.122 nan 8.240 nan 0.000 0.504 60 T N 0.334 114.891 114.554 0.005 0.000 2.940 60 T HA 0.524 4.874 4.350 0.000 0.000 0.288 60 T C 1.063 175.831 174.700 0.113 0.000 1.033 60 T CA -0.781 61.341 62.100 0.037 0.000 1.033 60 T CB 1.567 70.454 68.868 0.031 0.000 1.079 60 T HN 0.588 nan 8.240 nan 0.000 0.496 61 E N 0.927 121.193 120.200 0.109 0.000 2.147 61 E HA -0.218 4.132 4.350 0.000 0.000 0.199 61 E C 1.657 178.376 176.600 0.199 0.000 1.005 61 E CA 1.764 58.265 56.400 0.168 0.000 0.810 61 E CB -0.022 29.749 29.700 0.118 0.000 0.736 61 E HN 0.744 nan 8.360 nan 0.000 0.460 62 E N 0.451 120.739 120.200 0.147 0.000 2.112 62 E HA -0.093 4.257 4.350 0.000 0.000 0.190 62 E C 1.878 178.580 176.600 0.170 0.000 0.979 62 E CA 0.691 57.172 56.400 0.134 0.000 0.814 62 E CB -0.079 29.674 29.700 0.088 0.000 0.762 62 E HN 0.273 nan 8.360 nan 0.000 0.460 63 E N -0.495 119.821 120.200 0.193 0.000 2.285 63 E HA -0.074 4.276 4.350 0.000 0.000 0.194 63 E C -0.152 176.731 176.600 0.472 0.000 0.997 63 E CA -0.098 56.441 56.400 0.232 0.000 0.845 63 E CB 0.094 29.857 29.700 0.104 0.000 0.782 63 E HN 0.107 nan 8.360 nan 0.000 0.491 64 F N 2.952 123.079 119.950 0.294 0.000 2.678 64 F HA 0.071 4.598 4.527 0.000 0.000 0.358 64 F C 0.286 176.224 175.800 0.231 0.000 1.256 64 F CA -1.007 57.190 58.000 0.329 0.000 1.278 64 F CB -0.647 38.463 39.000 0.182 0.000 1.681 64 F HN -0.235 nan 8.300 nan 0.000 0.661 65 V N 0.936 120.968 119.914 0.196 0.000 3.546 65 V HA 0.321 4.441 4.120 0.000 0.000 0.296 65 V C 0.392 176.407 176.094 -0.132 0.000 1.082 65 V CA -0.972 61.349 62.300 0.035 0.000 1.086 65 V CB 0.400 32.265 31.823 0.070 0.000 1.174 65 V HN 0.375 nan 8.190 nan 0.000 0.464 66 E N 0.657 120.790 120.200 -0.111 0.000 2.392 66 E HA 0.631 4.982 4.350 0.000 0.000 0.259 66 E C 0.397 176.901 176.600 -0.160 0.000 1.108 66 E CA 0.983 57.297 56.400 -0.143 0.000 0.916 66 E CB 0.486 30.134 29.700 -0.086 0.000 0.989 66 E HN 1.434 nan 8.360 nan 0.000 0.432 67 G N -0.105 108.582 108.800 -0.188 0.000 2.369 67 G HA2 0.043 4.003 3.960 0.000 0.000 0.295 67 G HA3 0.043 4.003 3.960 0.000 0.000 0.295 67 G C -1.257 173.432 174.900 -0.352 0.000 1.298 67 G CA -1.088 43.841 45.100 -0.284 0.000 0.940 67 G HN 0.374 nan 8.290 nan 0.000 0.536 68 I N 0.983 121.320 120.570 -0.388 0.000 2.315 68 I HA 0.442 4.612 4.170 0.000 0.000 0.291 68 I C -0.606 175.291 176.117 -0.366 0.000 1.006 68 I CA -0.485 60.644 61.300 -0.285 0.000 1.265 68 I CB 0.879 38.817 38.000 -0.104 0.000 1.387 68 I HN 0.397 nan 8.210 nan 0.000 0.475 69 Y N 4.875 124.986 120.300 -0.316 0.000 2.468 69 Y HA 0.445 4.995 4.550 0.000 0.000 0.342 69 Y C 0.003 175.995 175.900 0.152 0.000 1.021 69 Y CA -0.970 57.061 58.100 -0.115 0.000 1.079 69 Y CB 1.750 40.033 38.460 -0.296 0.000 1.226 69 Y HN 0.386 nan 8.280 nan 0.000 0.460 70 K N 1.876 122.437 120.400 0.269 0.000 2.483 70 K HA 0.651 4.971 4.320 0.000 0.000 0.256 70 K C -2.077 174.514 176.600 -0.014 0.000 0.961 70 K CA -0.474 55.826 56.287 0.022 0.000 0.873 70 K CB 0.925 33.136 32.500 -0.482 0.000 1.107 70 K HN 0.515 nan 8.250 nan 0.000 0.432 71 V N 4.414 124.336 119.914 0.013 0.000 2.348 71 V HA 0.216 4.336 4.120 0.000 0.000 0.270 71 V C -0.289 175.707 176.094 -0.162 0.000 1.037 71 V CA -0.529 61.722 62.300 -0.081 0.000 0.872 71 V CB 0.977 32.756 31.823 -0.073 0.000 1.002 71 V HN 0.829 nan 8.190 nan 0.000 0.464 72 E N 5.710 125.764 120.200 -0.245 0.000 2.063 72 E HA 0.434 4.784 4.350 0.000 0.000 0.265 72 E C -0.821 175.698 176.600 -0.135 0.000 0.919 72 E CA -0.549 55.732 56.400 -0.197 0.000 0.756 72 E CB 0.831 30.347 29.700 -0.307 0.000 1.120 72 E HN 0.669 nan 8.360 nan 0.000 0.414 73 I N 3.521 124.011 120.570 -0.133 0.000 2.371 73 I HA 0.073 4.243 4.170 0.000 0.000 0.290 73 I C 0.322 176.381 176.117 -0.097 0.000 1.028 73 I CA -0.443 60.771 61.300 -0.143 0.000 1.345 73 I CB 0.875 38.748 38.000 -0.213 0.000 1.407 73 I HN 0.463 nan 8.210 nan 0.000 0.501 74 D N 5.345 125.709 120.400 -0.059 0.000 2.508 74 D HA 0.005 4.645 4.640 0.000 0.000 0.224 74 D C 1.455 177.732 176.300 -0.038 0.000 1.171 74 D CA -0.093 53.900 54.000 -0.011 0.000 1.006 74 D CB 0.625 41.436 40.800 0.019 0.000 1.073 74 D HN 0.700 nan 8.370 nan 0.000 0.513 75 T N 0.292 114.814 114.554 -0.054 0.000 2.904 75 T HA -0.157 4.193 4.350 0.000 0.000 0.267 75 T C 1.805 176.561 174.700 0.095 0.000 1.059 75 T CA 0.926 62.985 62.100 -0.068 0.000 1.137 75 T CB -0.000 68.837 68.868 -0.051 0.000 0.879 75 T HN 0.289 nan 8.240 nan 0.000 0.467 76 K N 1.069 121.562 120.400 0.154 0.000 2.032 76 K HA -0.113 4.207 4.320 0.000 0.000 0.209 76 K C 2.537 179.242 176.600 0.174 0.000 1.048 76 K CA 1.743 58.154 56.287 0.206 0.000 0.927 76 K CB -0.439 32.146 32.500 0.142 0.000 0.712 76 K HN 0.356 nan 8.250 nan 0.000 0.441 77 S N -0.067 115.697 115.700 0.106 0.000 2.382 77 S HA -0.179 4.291 4.470 0.000 0.000 0.228 77 S C 1.586 176.227 174.600 0.068 0.000 1.027 77 S CA 1.311 59.557 58.200 0.077 0.000 0.991 77 S CB -0.518 62.712 63.200 0.050 0.000 0.823 77 S HN 0.447 nan 8.310 nan 0.000 0.469 78 Y N 0.856 121.089 120.300 -0.113 0.000 2.128 78 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 78 Y C 1.894 177.692 175.900 -0.169 0.000 1.154 78 Y CA 1.524 59.481 58.100 -0.238 0.000 1.149 78 Y CB -0.523 37.652 38.460 -0.475 0.000 0.976 78 Y HN 0.305 nan 8.280 nan 0.000 0.505 79 W N 0.572 121.933 121.300 0.102 0.000 2.418 79 W HA -0.118 4.542 4.660 0.000 0.000 0.292 79 W C 2.386 178.886 176.519 -0.032 0.000 1.213 79 W CA 0.465 57.818 57.345 0.013 0.000 1.283 79 W CB -0.118 29.407 29.460 0.109 0.000 1.119 79 W HN -0.183 nan 8.180 nan 0.000 0.542 80 K N 0.569 121.099 120.400 0.216 0.000 2.009 80 K HA -0.177 4.143 4.320 0.000 0.000 0.210 80 K C 2.106 178.740 176.600 0.056 0.000 1.049 80 K CA 1.688 58.046 56.287 0.118 0.000 0.929 80 K CB -1.117 31.436 32.500 0.090 0.000 0.714 80 K HN 0.162 nan 8.250 nan 0.000 0.440 81 A N 0.631 123.456 122.820 0.009 0.000 2.125 81 A HA -0.108 4.212 4.320 0.000 0.000 0.219 81 A C 1.871 179.433 177.584 -0.037 0.000 1.156 81 A CA 1.090 53.112 52.037 -0.025 0.000 0.671 81 A CB -0.199 18.766 19.000 -0.057 0.000 0.794 81 A HN 0.117 nan 8.150 nan 0.000 0.459 82 L N -1.955 119.250 121.223 -0.030 0.000 2.529 82 L HA 0.284 4.624 4.340 0.000 0.000 0.223 82 L C 1.752 178.648 176.870 0.045 0.000 1.113 82 L CA 1.190 56.025 54.840 -0.009 0.000 0.861 82 L CB -0.226 41.828 42.059 -0.009 0.000 1.012 82 L HN 0.594 nan 8.230 nan 0.000 0.461 83 G N -0.604 108.231 108.800 0.058 0.000 2.179 83 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 83 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 83 G C 0.292 175.231 174.900 0.065 0.000 0.990 83 G CA -0.119 45.013 45.100 0.053 0.000 0.646 83 G HN 0.212 nan 8.290 nan 0.000 0.517 84 I N 2.146 122.777 120.570 0.101 0.000 2.404 84 I HA 0.467 4.637 4.170 0.000 0.000 0.293 84 I C 0.555 176.724 176.117 0.087 0.000 0.992 84 I CA -0.702 60.641 61.300 0.071 0.000 1.149 84 I CB 2.084 40.090 38.000 0.010 0.000 1.315 84 I HN 0.240 nan 8.210 nan 0.000 0.446 85 S N 7.239 122.968 115.700 0.049 0.000 2.399 85 S HA 0.455 4.925 4.470 0.000 0.000 0.301 85 S C -1.976 172.608 174.600 -0.028 0.000 1.093 85 S CA -1.126 57.099 58.200 0.042 0.000 1.077 85 S CB 0.255 63.481 63.200 0.044 0.000 0.980 85 S HN 0.415 nan 8.310 nan 0.000 0.494 86 P HA 0.209 nan 4.420 nan 0.000 0.276 86 P C 0.376 177.529 177.300 -0.244 0.000 1.261 86 P CA -0.677 62.330 63.100 -0.156 0.000 0.800 86 P CB 0.597 32.386 31.700 0.149 0.000 1.066 87 F N 0.362 119.938 119.950 -0.624 0.000 2.118 87 F HA -0.008 4.519 4.527 0.000 0.000 0.293 87 F C 1.440 177.010 175.800 -0.383 0.000 1.102 87 F CA 0.957 58.553 58.000 -0.673 0.000 1.247 87 F CB -0.537 37.892 39.000 -0.952 0.000 1.017 87 F HN 0.227 nan 8.300 nan 0.000 0.475 88 H N 0.980 120.034 119.070 -0.026 0.000 2.562 88 H HA 0.114 4.671 4.556 0.000 0.000 0.352 88 H C 0.832 176.120 175.328 -0.066 0.000 1.125 88 H CA -0.205 55.797 56.048 -0.077 0.000 1.379 88 H CB 0.917 30.751 29.762 0.120 0.000 1.464 88 H HN 0.238 nan 8.280 nan 0.000 0.563 89 E N 1.311 121.515 120.200 0.007 0.000 2.122 89 E HA -0.036 4.314 4.350 0.000 0.000 0.190 89 E C 0.072 176.778 176.600 0.177 0.000 0.977 89 E CA 0.900 57.345 56.400 0.074 0.000 0.820 89 E CB 0.187 29.948 29.700 0.100 0.000 0.770 89 E HN 0.794 nan 8.360 nan 0.000 0.462 90 H N -3.206 115.869 119.070 0.007 0.000 3.114 90 H HA 0.603 5.159 4.556 0.000 0.000 0.325 90 H C -1.427 173.808 175.328 -0.156 0.000 1.206 90 H CA -0.575 55.429 56.048 -0.073 0.000 1.316 90 H CB 0.647 30.363 29.762 -0.076 0.000 1.981 90 H HN 0.001 nan 8.280 nan 0.000 0.527 91 A N 2.995 125.643 122.820 -0.286 0.000 2.260 91 A HA 0.561 4.881 4.320 0.000 0.000 0.314 91 A C -0.280 177.138 177.584 -0.277 0.000 1.257 91 A CA -0.628 51.069 52.037 -0.568 0.000 0.871 91 A CB 0.510 18.809 19.000 -1.168 0.000 1.166 91 A HN 0.732 nan 8.150 nan 0.000 0.522 92 E N 1.796 121.904 120.200 -0.154 0.000 2.277 92 E HA 0.632 4.982 4.350 0.000 0.000 0.266 92 E C -1.560 175.016 176.600 -0.039 0.000 0.901 92 E CA -0.963 55.390 56.400 -0.079 0.000 0.782 92 E CB 1.597 31.279 29.700 -0.032 0.000 1.228 92 E HN 0.231 nan 8.360 nan 0.000 0.424 93 V N 1.313 121.201 119.914 -0.044 0.000 2.409 93 V HA 0.279 4.400 4.120 0.000 0.000 0.290 93 V C -0.481 175.669 176.094 0.094 0.000 1.017 93 V CA -0.935 61.357 62.300 -0.014 0.000 0.841 93 V CB 1.524 33.270 31.823 -0.129 0.000 1.003 93 V HN 0.546 nan 8.190 nan 0.000 0.426 94 V N 6.858 126.872 119.914 0.167 0.000 2.347 94 V HA 0.656 4.776 4.120 0.000 0.000 0.280 94 V C -0.334 176.005 176.094 0.409 0.000 1.021 94 V CA -0.348 62.121 62.300 0.282 0.000 0.847 94 V CB 0.826 32.760 31.823 0.185 0.000 0.990 94 V HN 0.778 nan 8.190 nan 0.000 0.444 95 F N 1.644 121.648 119.950 0.090 0.000 2.675 95 F HA 0.821 5.348 4.527 0.000 0.000 0.324 95 F C -0.241 175.610 175.800 0.085 0.000 1.106 95 F CA -1.746 56.301 58.000 0.078 0.000 0.970 95 F CB 1.262 40.290 39.000 0.048 0.000 1.385 95 F HN 0.164 nan 8.300 nan 0.000 0.489 96 T N 1.979 116.511 114.554 -0.036 0.000 2.770 96 T HA 0.755 5.105 4.350 0.000 0.000 0.297 96 T C -0.203 174.382 174.700 -0.191 0.000 0.997 96 T CA -0.239 61.772 62.100 -0.148 0.000 0.949 96 T CB 0.519 69.380 68.868 -0.011 0.000 0.941 96 T HN 0.918 nan 8.240 nan 0.000 0.457 97 A N 3.400 125.969 122.820 -0.419 0.000 2.325 97 A HA 0.685 5.005 4.320 0.000 0.000 0.333 97 A C 0.914 178.384 177.584 -0.189 0.000 1.155 97 A CA -0.754 51.042 52.037 -0.401 0.000 0.814 97 A CB 0.297 18.724 19.000 -0.955 0.000 1.206 97 A HN 0.801 nan 8.150 nan 0.000 0.482 98 N N 0.350 119.087 118.700 0.063 0.000 2.765 98 N HA -0.141 4.599 4.740 0.000 0.000 0.248 98 N C -0.588 174.928 175.510 0.011 0.000 1.063 98 N CA 1.526 54.599 53.050 0.040 0.000 0.862 98 N CB -0.713 37.700 38.487 -0.124 0.000 1.145 98 N HN 0.787 nan 8.380 nan 0.000 0.581 99 D N 0.504 120.909 120.400 0.009 0.000 2.845 99 D HA 0.227 4.867 4.640 0.000 0.000 0.235 99 D C 0.357 176.672 176.300 0.025 0.000 1.158 99 D CA 0.438 54.438 54.000 -0.000 0.000 0.990 99 D CB 0.194 40.981 40.800 -0.021 0.000 1.094 99 D HN 0.161 nan 8.370 nan 0.000 0.486 100 S N -0.037 115.682 115.700 0.033 0.000 4.266 100 S HA 0.291 4.761 4.470 0.000 0.000 0.082 100 S C -0.009 174.611 174.600 0.033 0.000 0.850 100 S CA 0.187 58.407 58.200 0.033 0.000 0.971 100 S CB -0.501 62.725 63.200 0.043 0.000 0.764 100 S HN 0.634 nan 8.310 nan 0.000 0.752 101 G N 1.706 110.527 108.800 0.035 0.000 2.640 101 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 101 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 101 G C -3.423 171.510 174.900 0.056 0.000 1.229 101 G CA -0.861 44.261 45.100 0.036 0.000 0.796 101 G HN 0.149 nan 8.290 nan 0.000 0.654 102 P HA 0.369 nan 4.420 nan 0.000 0.262 102 P C 0.082 177.441 177.300 0.097 0.000 1.199 102 P CA 0.271 63.433 63.100 0.103 0.000 0.763 102 P CB 0.495 32.253 31.700 0.097 0.000 0.790 103 R N 2.692 123.280 120.500 0.146 0.000 2.854 103 R HA 0.532 4.872 4.340 0.000 0.000 0.271 103 R C -0.071 176.257 176.300 0.047 0.000 0.996 103 R CA -0.849 55.246 56.100 -0.008 0.000 0.961 103 R CB 1.448 31.597 30.300 -0.252 0.000 1.182 103 R HN 0.299 nan 8.270 nan 0.000 0.479 104 R N 1.833 122.276 120.500 -0.094 0.000 2.229 104 R HA 0.360 4.700 4.340 0.000 0.000 0.332 104 R C -0.883 175.353 176.300 -0.106 0.000 0.989 104 R CA -0.447 55.658 56.100 0.008 0.000 0.842 104 R CB 0.950 31.251 30.300 0.001 0.000 1.119 104 R HN 0.476 nan 8.270 nan 0.000 0.456 105 Y N 0.543 120.886 120.300 0.072 0.000 2.360 105 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 105 Y C 0.513 176.396 175.900 -0.029 0.000 1.039 105 Y CA -0.628 57.500 58.100 0.046 0.000 1.109 105 Y CB 2.264 40.799 38.460 0.124 0.000 1.201 105 Y HN 0.359 nan 8.280 nan 0.000 0.458 106 T N 5.155 119.767 114.554 0.097 0.000 2.815 106 T HA 0.475 4.825 4.350 0.000 0.000 0.289 106 T C -0.727 173.964 174.700 -0.016 0.000 1.000 106 T CA -0.529 61.582 62.100 0.018 0.000 0.958 106 T CB 0.313 69.179 68.868 -0.004 0.000 0.944 106 T HN 0.259 nan 8.240 nan 0.000 0.442 107 I N 3.483 124.016 120.570 -0.062 0.000 2.330 107 I HA 0.541 4.711 4.170 0.000 0.000 0.286 107 I C 0.534 176.601 176.117 -0.083 0.000 1.025 107 I CA -1.023 60.213 61.300 -0.107 0.000 1.197 107 I CB 0.214 38.099 38.000 -0.191 0.000 1.358 107 I HN 0.618 nan 8.210 nan 0.000 0.467 108 A N 5.400 128.183 122.820 -0.061 0.000 2.303 108 A HA 0.935 5.255 4.320 0.000 0.000 0.317 108 A C -0.184 177.373 177.584 -0.045 0.000 1.149 108 A CA -0.454 51.553 52.037 -0.050 0.000 0.822 108 A CB 1.283 20.264 19.000 -0.032 0.000 1.131 108 A HN 0.837 nan 8.150 nan 0.000 0.493 109 A N 1.285 124.076 122.820 -0.049 0.000 2.408 109 A HA 0.604 4.924 4.320 0.000 0.000 0.295 109 A C -1.403 176.167 177.584 -0.022 0.000 1.040 109 A CA -0.363 51.656 52.037 -0.030 0.000 0.707 109 A CB 1.053 20.006 19.000 -0.079 0.000 1.235 109 A HN 1.333 nan 8.150 nan 0.000 0.418 110 L N 3.414 124.656 121.223 0.031 0.000 2.280 110 L HA 0.627 4.967 4.340 0.000 0.000 0.287 110 L C -0.943 175.991 176.870 0.106 0.000 1.023 110 L CA -0.193 54.676 54.840 0.049 0.000 0.819 110 L CB 0.732 42.823 42.059 0.055 0.000 1.212 110 L HN 0.636 nan 8.230 nan 0.000 0.420 111 L N 4.066 125.353 121.223 0.106 0.000 2.325 111 L HA 0.659 4.999 4.340 0.000 0.000 0.279 111 L C 0.100 177.251 176.870 0.470 0.000 1.054 111 L CA -0.358 54.630 54.840 0.246 0.000 0.804 111 L CB 1.571 43.678 42.059 0.080 0.000 1.200 111 L HN 0.592 nan 8.230 nan 0.000 0.436 112 S N 1.459 117.472 115.700 0.521 0.000 2.564 112 S HA 0.422 4.892 4.470 0.000 0.000 0.274 112 S C -1.935 172.770 174.600 0.176 0.000 1.124 112 S CA -0.807 57.594 58.200 0.335 0.000 0.869 112 S CB 2.421 65.728 63.200 0.179 0.000 1.105 112 S HN 0.432 nan 8.310 nan 0.000 0.472 113 P HA -0.102 nan 4.420 nan 0.000 0.216 113 P C 0.295 177.515 177.300 -0.134 0.000 1.150 113 P CA 1.531 64.244 63.100 -0.646 0.000 0.837 113 P CB 0.079 31.317 31.700 -0.771 0.000 0.786 114 Y N -1.085 119.207 120.300 -0.014 0.000 2.584 114 Y HA 0.396 4.946 4.550 0.000 0.000 0.254 114 Y C 0.980 176.952 175.900 0.121 0.000 1.177 114 Y CA -0.076 58.035 58.100 0.018 0.000 1.216 114 Y CB 0.740 39.118 38.460 -0.135 0.000 1.172 114 Y HN -0.078 nan 8.280 nan 0.000 0.529 115 S N 0.041 115.952 115.700 0.351 0.000 2.547 115 S HA 0.608 5.078 4.470 0.000 0.000 0.270 115 S C -2.060 172.689 174.600 0.250 0.000 1.150 115 S CA -0.507 57.846 58.200 0.256 0.000 0.850 115 S CB 0.916 64.181 63.200 0.109 0.000 1.118 115 S HN 0.175 nan 8.310 nan 0.000 0.461 116 Y N 0.237 120.554 120.300 0.027 0.000 2.480 116 Y HA 0.795 5.345 4.550 0.000 0.000 0.329 116 Y C -0.819 175.060 175.900 -0.033 0.000 1.127 116 Y CA -0.744 57.336 58.100 -0.032 0.000 1.037 116 Y CB 0.978 39.349 38.460 -0.149 0.000 1.320 116 Y HN 0.565 nan 8.280 nan 0.000 0.446 117 S N 2.094 117.877 115.700 0.138 0.000 2.621 117 S HA 0.837 5.307 4.470 0.000 0.000 0.302 117 S C -1.164 173.510 174.600 0.124 0.000 1.093 117 S CA -0.166 58.067 58.200 0.055 0.000 1.017 117 S CB 1.707 64.922 63.200 0.026 0.000 1.077 117 S HN 1.076 nan 8.310 nan 0.000 0.517 118 T N 1.817 116.414 114.554 0.073 0.000 3.237 118 T HA 0.504 4.854 4.350 0.000 0.000 0.319 118 T C -1.033 173.677 174.700 0.016 0.000 1.037 118 T CA -0.383 61.749 62.100 0.054 0.000 1.048 118 T CB 1.265 70.184 68.868 0.085 0.000 1.081 118 T HN 0.689 nan 8.240 nan 0.000 0.455 119 T N 2.786 117.339 114.554 -0.002 0.000 2.924 119 T HA 0.880 5.230 4.350 0.000 0.000 0.291 119 T C -0.814 173.874 174.700 -0.020 0.000 1.045 119 T CA -0.209 61.887 62.100 -0.006 0.000 1.015 119 T CB 1.362 70.229 68.868 -0.002 0.000 1.103 119 T HN 0.979 nan 8.240 nan 0.000 0.496 120 A N 2.010 124.824 122.820 -0.009 0.000 2.413 120 A HA 0.798 5.119 4.320 0.000 0.000 0.307 120 A C -1.286 176.305 177.584 0.011 0.000 1.087 120 A CA -0.619 51.416 52.037 -0.003 0.000 0.750 120 A CB 1.914 20.922 19.000 0.014 0.000 1.296 120 A HN 0.768 nan 8.150 nan 0.000 0.423 121 V N 2.272 122.192 119.914 0.010 0.000 2.398 121 V HA 0.279 4.399 4.120 0.000 0.000 0.282 121 V C -0.585 175.485 176.094 -0.040 0.000 1.014 121 V CA -0.459 61.835 62.300 -0.010 0.000 0.838 121 V CB 1.339 33.152 31.823 -0.016 0.000 1.018 121 V HN 0.658 nan 8.190 nan 0.000 0.432 122 V N 5.001 124.871 119.914 -0.073 0.000 2.408 122 V HA 0.439 4.559 4.120 0.000 0.000 0.267 122 V C 0.687 176.681 176.094 -0.167 0.000 1.047 122 V CA -0.051 62.122 62.300 -0.212 0.000 0.937 122 V CB 1.505 33.197 31.823 -0.219 0.000 0.999 122 V HN 0.978 nan 8.190 nan 0.000 0.472 123 T N 1.723 116.168 114.554 -0.181 0.000 2.855 123 T HA 0.434 4.784 4.350 0.000 0.000 0.281 123 T C -0.396 174.242 174.700 -0.103 0.000 1.007 123 T CA -0.866 61.170 62.100 -0.107 0.000 1.009 123 T CB 1.788 70.617 68.868 -0.067 0.000 0.983 123 T HN 0.470 nan 8.240 nan 0.000 0.455 124 N N 2.674 121.336 118.700 -0.063 0.000 2.421 124 N HA 0.429 5.169 4.740 0.000 0.000 0.285 124 N C -2.163 173.335 175.510 -0.019 0.000 1.027 124 N CA -1.135 51.890 53.050 -0.040 0.000 0.918 124 N CB 0.902 39.371 38.487 -0.030 0.000 1.152 124 N HN 0.530 nan 8.380 nan 0.000 0.485 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.104 63.100 0.007 0.000 0.800 125 P CB 0.000 31.714 31.700 0.023 0.000 0.726