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 1y07_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRELSFFLQX XXAGFFLGMD APAGSSVACG SEVLRAVPVG XXDAAKEKHI DATA SEQUENCE PVVEVHGHEV KVKVGSVAHP MTPEHYIAWV CLKTRKGIQL KELPVDGAPE DATA SEQUENCE VTFALTADDQ VLEAYEFCNL HGVWSGK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.914 174.900 0.023 0.000 0.946 2 G CA 0.000 45.112 45.100 0.021 0.000 0.502 3 R N 1.066 121.572 120.500 0.010 0.000 3.092 3 R HA -0.171 4.169 4.340 0.000 0.000 0.245 3 R C -0.138 176.161 176.300 -0.002 0.000 0.881 3 R CA 0.929 57.030 56.100 0.001 0.000 0.614 3 R CB -1.109 29.195 30.300 0.006 0.000 1.128 3 R HN 0.596 nan 8.270 nan 0.000 0.483 4 E N 1.462 121.654 120.200 -0.013 0.000 2.259 4 E HA 0.153 4.503 4.350 0.000 0.000 0.281 4 E C -0.180 176.362 176.600 -0.098 0.000 1.037 4 E CA -0.349 56.039 56.400 -0.021 0.000 0.854 4 E CB 0.661 30.355 29.700 -0.011 0.000 1.051 4 E HN 0.240 nan 8.360 nan 0.000 0.409 5 L N 3.687 124.805 121.223 -0.174 0.000 2.292 5 L HA 0.262 4.602 4.340 0.000 0.000 0.284 5 L C 0.046 176.588 176.870 -0.547 0.000 1.065 5 L CA -0.321 54.257 54.840 -0.437 0.000 0.806 5 L CB 1.304 42.969 42.059 -0.656 0.000 1.175 5 L HN 0.556 nan 8.230 nan 0.000 0.431 6 S N 1.785 117.100 115.700 -0.642 0.000 2.599 6 S HA 0.793 5.263 4.470 0.000 0.000 0.294 6 S C -0.926 173.131 174.600 -0.905 0.000 1.094 6 S CA -0.787 57.043 58.200 -0.616 0.000 0.931 6 S CB 1.849 64.881 63.200 -0.280 0.000 1.093 6 S HN 0.279 nan 8.310 nan 0.000 0.488 7 F N 0.514 120.265 119.950 -0.332 0.000 2.547 7 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 7 F C -1.178 174.377 175.800 -0.408 0.000 1.121 7 F CA -0.892 57.024 58.000 -0.141 0.000 0.911 7 F CB 1.627 40.640 39.000 0.022 0.000 1.179 7 F HN 0.495 nan 8.300 nan 0.000 0.443 8 F N 3.816 123.947 119.950 0.301 0.000 2.507 8 F HA 0.650 5.177 4.527 0.000 0.000 0.328 8 F C -0.835 175.166 175.800 0.334 0.000 1.136 8 F CA -0.926 57.218 58.000 0.240 0.000 0.930 8 F CB 1.562 40.655 39.000 0.155 0.000 1.166 8 F HN 0.145 nan 8.300 nan 0.000 0.436 9 L N 3.344 124.768 121.223 0.335 0.000 2.356 9 L HA 0.496 4.836 4.340 0.000 0.000 0.277 9 L C 0.036 177.052 176.870 0.243 0.000 0.996 9 L CA -0.876 54.112 54.840 0.247 0.000 0.822 9 L CB 1.734 43.767 42.059 -0.042 0.000 1.256 9 L HN 0.606 nan 8.230 nan 0.000 0.413 15 G N -0.670 108.287 108.800 0.263 0.000 2.710 15 G HA2 0.425 4.385 3.960 0.000 0.000 0.668 15 G HA3 0.425 4.385 3.960 0.000 0.000 0.668 15 G C -0.439 174.668 174.900 0.344 0.000 1.320 15 G CA -0.045 45.179 45.100 0.206 0.000 0.860 15 G HN 2.000 nan 8.290 nan 0.000 0.538 16 F N -3.712 116.100 119.950 -0.231 0.000 2.978 16 F HA 0.758 5.285 4.527 -0.000 0.000 0.324 16 F C -1.409 174.126 175.800 -0.441 0.000 1.157 16 F CA -1.908 56.010 58.000 -0.137 0.000 0.879 16 F CB 0.626 39.625 39.000 -0.001 0.000 1.364 16 F HN 0.705 nan 8.300 nan 0.000 0.465 17 F N 1.859 121.940 119.950 0.218 0.000 2.551 17 F HA 0.690 5.217 4.527 -0.000 0.000 0.316 17 F C -0.801 175.145 175.800 0.242 0.000 1.089 17 F CA -0.959 57.095 58.000 0.091 0.000 0.915 17 F CB 2.144 41.151 39.000 0.012 0.000 1.186 17 F HN 0.682 nan 8.300 nan 0.000 0.456 18 L N 2.292 123.649 121.223 0.224 0.000 2.305 18 L HA 0.867 5.207 4.340 0.000 0.000 0.284 18 L C -0.198 176.692 176.870 0.033 0.000 1.013 18 L CA -0.219 54.661 54.840 0.066 0.000 0.819 18 L CB 1.079 43.118 42.059 -0.033 0.000 1.227 18 L HN 0.764 nan 8.230 nan 0.000 0.417 19 G N 4.536 113.357 108.800 0.035 0.000 2.356 19 G HA2 0.531 4.491 3.960 0.000 0.000 0.322 19 G HA3 0.531 4.491 3.960 0.000 0.000 0.322 19 G C -1.055 173.789 174.900 -0.092 0.000 1.125 19 G CA -0.633 44.481 45.100 0.025 0.000 0.885 19 G HN 0.539 nan 8.290 nan 0.000 0.467 20 M N 2.652 122.209 119.600 -0.072 0.000 2.114 20 M HA 0.367 4.847 4.480 0.000 0.000 0.332 20 M C -0.186 176.085 176.300 -0.049 0.000 1.014 20 M CA -0.595 54.659 55.300 -0.077 0.000 0.956 20 M CB 0.635 33.196 32.600 -0.066 0.000 1.551 20 M HN 0.578 nan 8.290 nan 0.000 0.427 21 D N 2.797 123.171 120.400 -0.044 0.000 2.772 21 D HA -0.167 4.473 4.640 0.000 0.000 0.233 21 D C -0.535 175.756 176.300 -0.016 0.000 1.143 21 D CA 1.157 55.142 54.000 -0.025 0.000 0.700 21 D CB -1.275 39.513 40.800 -0.021 0.000 1.076 21 D HN 0.878 nan 8.370 nan 0.000 0.430 22 A N 0.554 123.373 122.820 -0.002 0.000 2.548 22 A HA 0.358 4.678 4.320 0.000 0.000 0.247 22 A C -1.636 175.961 177.584 0.021 0.000 1.067 22 A CA -0.585 51.466 52.037 0.024 0.000 0.757 22 A CB 0.178 19.248 19.000 0.117 0.000 0.996 22 A HN -0.030 nan 8.150 nan 0.000 0.504 23 P HA 0.277 nan 4.420 nan 0.000 0.266 23 P C 0.153 177.467 177.300 0.024 0.000 1.195 23 P CA 0.314 63.419 63.100 0.009 0.000 0.768 23 P CB 0.519 32.217 31.700 -0.004 0.000 0.838 24 A N 2.941 125.772 122.820 0.018 0.000 2.587 24 A HA 0.347 4.667 4.320 0.000 0.000 0.235 24 A C 1.614 179.214 177.584 0.026 0.000 1.044 24 A CA 0.789 52.838 52.037 0.021 0.000 0.754 24 A CB -1.355 17.651 19.000 0.010 0.000 0.968 24 A HN 0.961 nan 8.150 nan 0.000 0.509 25 G N 1.941 110.764 108.800 0.037 0.000 2.162 25 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 25 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 25 G C 0.592 175.526 174.900 0.057 0.000 0.976 25 G CA 0.563 45.688 45.100 0.041 0.000 0.655 25 G HN 1.262 nan 8.290 nan 0.000 0.533 26 S N 0.091 115.839 115.700 0.081 0.000 2.569 26 S HA 0.559 5.029 4.470 0.000 0.000 0.274 26 S C 0.652 175.320 174.600 0.114 0.000 1.353 26 S CA 0.707 58.941 58.200 0.057 0.000 1.023 26 S CB 1.222 64.454 63.200 0.053 0.000 0.876 26 S HN 1.796 nan 8.310 nan 0.000 0.540 27 S N 0.023 115.696 115.700 -0.045 0.000 2.596 27 S HA 0.716 5.186 4.470 0.000 0.000 0.270 27 S C -1.372 173.048 174.600 -0.301 0.000 1.155 27 S CA -0.901 57.259 58.200 -0.068 0.000 0.827 27 S CB 1.187 64.386 63.200 -0.002 0.000 1.130 27 S HN 0.412 nan 8.310 nan 0.000 0.467 28 V N 0.946 120.668 119.914 -0.321 0.000 2.531 28 V HA 0.818 4.938 4.120 0.000 0.000 0.301 28 V C 0.140 176.075 176.094 -0.265 0.000 1.034 28 V CA -0.542 61.478 62.300 -0.468 0.000 0.865 28 V CB 1.216 32.517 31.823 -0.870 0.000 0.995 28 V HN 1.276 nan 8.190 nan 0.000 0.424 29 A N 3.548 126.237 122.820 -0.218 0.000 2.260 29 A HA 0.693 5.013 4.320 0.000 0.000 0.308 29 A C -0.069 177.460 177.584 -0.092 0.000 1.254 29 A CA -0.281 51.689 52.037 -0.112 0.000 0.874 29 A CB 0.528 19.478 19.000 -0.083 0.000 1.153 29 A HN 1.582 nan 8.150 nan 0.000 0.527 30 C N 2.897 122.183 119.300 -0.024 0.000 3.027 30 C HA 0.703 5.163 4.460 0.000 0.000 0.350 30 C C 0.617 175.647 174.990 0.067 0.000 1.042 30 C CA 0.585 59.629 59.018 0.044 0.000 1.350 30 C CB -0.590 27.217 27.740 0.112 0.000 1.809 30 C HN 2.834 nan 8.230 nan 0.000 0.513 31 G N 3.662 112.492 108.800 0.050 0.000 2.512 31 G HA2 -0.047 3.913 3.960 0.000 0.000 0.240 31 G HA3 -0.047 3.913 3.960 0.000 0.000 0.240 31 G C 0.168 175.086 174.900 0.029 0.000 1.246 31 G CA 0.132 45.258 45.100 0.043 0.000 0.919 31 G HN 2.036 nan 8.290 nan 0.000 0.577 32 S N 1.236 116.954 115.700 0.029 0.000 2.912 32 S HA 0.517 4.987 4.470 0.000 0.000 0.184 32 S C 0.115 174.735 174.600 0.033 0.000 1.390 32 S CA 0.194 58.408 58.200 0.024 0.000 1.088 32 S CB -0.380 62.830 63.200 0.018 0.000 1.284 32 S HN 0.447 nan 8.310 nan 0.000 0.502 33 E N 0.867 121.092 120.200 0.041 0.000 2.214 33 E HA 0.457 4.807 4.350 0.000 0.000 0.274 33 E C -0.951 175.666 176.600 0.029 0.000 0.977 33 E CA -0.808 55.621 56.400 0.048 0.000 0.827 33 E CB 1.873 31.619 29.700 0.075 0.000 1.130 33 E HN 0.194 nan 8.360 nan 0.000 0.394 34 V N 3.984 123.915 119.914 0.028 0.000 2.370 34 V HA 0.264 4.384 4.120 0.000 0.000 0.283 34 V C -0.334 175.788 176.094 0.047 0.000 1.023 34 V CA -0.581 61.728 62.300 0.015 0.000 0.857 34 V CB 0.744 32.571 31.823 0.007 0.000 0.985 34 V HN 0.469 nan 8.190 nan 0.000 0.443 35 L N 6.276 127.534 121.223 0.058 0.000 2.295 35 L HA 0.660 5.000 4.340 0.000 0.000 0.285 35 L C 0.185 177.191 176.870 0.228 0.000 1.035 35 L CA -0.659 54.270 54.840 0.147 0.000 0.806 35 L CB 1.149 43.329 42.059 0.202 0.000 1.214 35 L HN 0.498 nan 8.230 nan 0.000 0.426 36 R N 1.795 122.417 120.500 0.203 0.000 2.758 36 R HA 0.616 4.956 4.340 0.000 0.000 0.265 36 R C -0.397 175.914 176.300 0.018 0.000 1.016 36 R CA -0.994 55.221 56.100 0.192 0.000 1.040 36 R CB 1.642 31.990 30.300 0.081 0.000 1.152 36 R HN 0.687 nan 8.270 nan 0.000 0.503 37 A N 1.727 124.425 122.820 -0.203 0.000 2.545 37 A HA 0.178 4.498 4.320 0.000 0.000 0.253 37 A C 0.789 178.217 177.584 -0.260 0.000 1.074 37 A CA -0.370 51.282 52.037 -0.641 0.000 0.760 37 A CB -0.293 18.422 19.000 -0.476 0.000 1.005 37 A HN 0.544 nan 8.150 nan 0.000 0.506 38 V N 2.122 121.912 119.914 -0.207 0.000 2.811 38 V HA 0.476 4.596 4.120 0.000 0.000 0.302 38 V C -1.654 174.407 176.094 -0.056 0.000 1.063 38 V CA -1.537 60.723 62.300 -0.066 0.000 1.088 38 V CB 0.045 31.872 31.823 0.005 0.000 0.982 38 V HN 0.837 nan 8.190 nan 0.000 0.485 39 P HA 0.343 nan 4.420 nan 0.000 0.276 39 P C -0.486 176.734 177.300 -0.133 0.000 1.252 39 P CA -0.395 62.652 63.100 -0.088 0.000 0.802 39 P CB 1.245 32.880 31.700 -0.108 0.000 1.035 40 V N 1.199 121.031 119.914 -0.137 0.000 2.607 40 V HA 0.369 4.489 4.120 0.000 0.000 0.289 40 V C 1.433 177.217 176.094 -0.517 0.000 1.053 40 V CA 0.136 62.283 62.300 -0.255 0.000 0.996 40 V CB 0.885 32.666 31.823 -0.070 0.000 0.995 40 V HN 0.877 nan 8.190 nan 0.000 0.476 45 A N 1.331 124.171 122.820 0.033 0.000 2.019 45 A HA 0.145 4.465 4.320 0.000 0.000 0.219 45 A C 2.046 179.604 177.584 -0.043 0.000 1.164 45 A CA 2.429 54.465 52.037 -0.003 0.000 0.644 45 A CB -0.409 18.595 19.000 0.007 0.000 0.805 45 A HN 0.269 nan 8.150 nan 0.000 0.449 46 A N -1.021 121.773 122.820 -0.043 0.000 2.167 46 A HA 0.092 4.412 4.320 0.000 0.000 0.214 46 A C 1.875 179.226 177.584 -0.388 0.000 1.151 46 A CA 1.401 53.322 52.037 -0.193 0.000 0.735 46 A CB -0.202 18.678 19.000 -0.200 0.000 0.802 46 A HN 0.284 nan 8.150 nan 0.000 0.467 47 K N 0.780 121.035 120.400 -0.243 0.000 2.063 47 K HA -0.129 4.191 4.320 0.000 0.000 0.208 47 K C 1.709 178.175 176.600 -0.224 0.000 1.048 47 K CA 1.766 57.921 56.287 -0.220 0.000 0.928 47 K CB -0.391 32.089 32.500 -0.034 0.000 0.713 47 K HN 0.686 nan 8.250 nan 0.000 0.442 48 E N 0.066 120.162 120.200 -0.173 0.000 2.085 48 E HA -0.175 4.175 4.350 0.000 0.000 0.194 48 E C 1.508 177.976 176.600 -0.220 0.000 0.994 48 E CA 1.298 57.604 56.400 -0.157 0.000 0.801 48 E CB -0.007 29.619 29.700 -0.123 0.000 0.743 48 E HN 0.197 nan 8.360 nan 0.000 0.453 49 K N -1.013 119.203 120.400 -0.307 0.000 2.404 49 K HA 0.043 4.363 4.320 0.000 0.000 0.194 49 K C 0.895 177.101 176.600 -0.656 0.000 1.023 49 K CA 0.383 56.409 56.287 -0.434 0.000 1.094 49 K CB 0.339 32.526 32.500 -0.522 0.000 0.841 49 K HN 0.138 nan 8.250 nan 0.000 0.523 50 H N -1.138 117.629 119.070 -0.504 0.000 3.266 50 H HA 0.265 4.822 4.556 0.000 0.000 0.246 50 H C -0.160 174.876 175.328 -0.488 0.000 0.998 50 H CA -0.368 55.234 56.048 -0.742 0.000 1.152 50 H CB 0.928 29.634 29.762 -1.761 0.000 1.466 50 H HN -0.095 nan 8.280 nan 0.000 0.481 51 I N 4.936 125.370 120.570 -0.228 0.000 2.517 51 I HA 0.070 4.240 4.170 0.000 0.000 0.285 51 I C -2.142 173.954 176.117 -0.035 0.000 1.106 51 I CA -1.810 59.478 61.300 -0.020 0.000 1.402 51 I CB 0.789 38.800 38.000 0.019 0.000 1.399 51 I HN -0.045 nan 8.210 nan 0.000 0.535 52 P HA 0.079 nan 4.420 nan 0.000 0.271 52 P C -0.559 176.740 177.300 -0.002 0.000 1.220 52 P CA -0.056 63.044 63.100 -0.001 0.000 0.768 52 P CB 0.812 32.528 31.700 0.025 0.000 0.848 53 V N 4.986 124.899 119.914 -0.002 0.000 2.407 53 V HA 0.194 4.314 4.120 0.000 0.000 0.278 53 V C 0.440 176.549 176.094 0.027 0.000 1.037 53 V CA -0.557 61.745 62.300 0.004 0.000 0.900 53 V CB 1.771 33.590 31.823 -0.006 0.000 0.983 53 V HN 0.263 nan 8.190 nan 0.000 0.459 54 V N 5.078 125.010 119.914 0.029 0.000 2.435 54 V HA 0.491 4.611 4.120 0.000 0.000 0.290 54 V C -0.127 175.996 176.094 0.050 0.000 1.030 54 V CA -0.570 61.760 62.300 0.049 0.000 0.881 54 V CB 1.614 33.459 31.823 0.037 0.000 0.983 54 V HN 0.934 nan 8.190 nan 0.000 0.445 55 E N 3.344 123.585 120.200 0.068 0.000 2.316 55 E HA 0.454 4.804 4.350 0.000 0.000 0.254 55 E C -1.427 175.230 176.600 0.095 0.000 0.902 55 E CA -0.464 55.976 56.400 0.067 0.000 0.801 55 E CB 2.408 32.141 29.700 0.055 0.000 1.270 55 E HN 0.455 nan 8.360 nan 0.000 0.414 56 V N 3.438 123.408 119.914 0.093 0.000 2.481 56 V HA 0.247 4.367 4.120 0.000 0.000 0.286 56 V C -0.004 176.182 176.094 0.154 0.000 1.042 56 V CA -0.530 61.836 62.300 0.110 0.000 0.928 56 V CB 1.142 33.014 31.823 0.082 0.000 0.986 56 V HN 0.669 nan 8.190 nan 0.000 0.462 57 H N 3.680 122.774 119.070 0.040 0.000 3.013 57 H HA 0.509 5.064 4.556 -0.002 0.000 0.326 57 H C 0.433 175.766 175.328 0.009 0.000 0.973 57 H CA 0.310 56.369 56.048 0.018 0.000 1.369 57 H CB 1.398 31.167 29.762 0.011 0.000 1.598 57 H HN 0.899 nan 8.280 nan 0.000 0.518 58 G N 4.467 113.105 108.800 -0.269 0.000 2.596 58 G HA2 -0.376 3.584 3.960 0.000 0.000 0.304 58 G HA3 -0.376 3.584 3.960 0.000 0.000 0.304 58 G C 0.309 175.110 174.900 -0.164 0.000 1.189 58 G CA 0.715 45.574 45.100 -0.402 0.000 0.986 58 G HN 0.846 nan 8.290 nan 0.000 0.548 59 H N 1.934 120.891 119.070 -0.188 0.000 2.542 59 H HA 0.418 4.976 4.556 0.004 0.000 0.283 59 H C 0.349 175.653 175.328 -0.040 0.000 1.059 59 H CA 0.057 56.059 56.048 -0.077 0.000 1.162 59 H CB 0.449 30.179 29.762 -0.053 0.000 1.539 59 H HN 0.413 nan 8.280 nan 0.000 0.543 60 E N 1.372 121.587 120.200 0.025 0.000 2.207 60 E HA 0.422 4.772 4.350 0.000 0.000 0.270 60 E C -0.979 175.701 176.600 0.135 0.000 0.927 60 E CA -0.853 55.605 56.400 0.098 0.000 0.799 60 E CB 3.320 33.088 29.700 0.113 0.000 1.172 60 E HN -0.063 nan 8.360 nan 0.000 0.404 61 V N 3.069 123.094 119.914 0.185 0.000 2.447 61 V HA 0.236 4.356 4.120 0.000 0.000 0.292 61 V C -0.329 175.908 176.094 0.239 0.000 1.021 61 V CA -0.802 61.618 62.300 0.199 0.000 0.850 61 V CB 1.597 33.543 31.823 0.205 0.000 1.005 61 V HN 0.503 nan 8.190 nan 0.000 0.426 62 K N 3.847 124.351 120.400 0.173 0.000 2.183 62 K HA 0.719 5.039 4.320 0.000 0.000 0.274 62 K C -1.243 175.447 176.600 0.150 0.000 1.009 62 K CA -0.414 55.957 56.287 0.140 0.000 0.888 62 K CB 1.739 34.292 32.500 0.087 0.000 1.078 62 K HN 0.480 nan 8.250 nan 0.000 0.459 63 V N 5.133 125.150 119.914 0.171 0.000 2.409 63 V HA 0.334 4.454 4.120 0.000 0.000 0.291 63 V C -0.718 175.428 176.094 0.086 0.000 1.020 63 V CA -0.827 61.567 62.300 0.157 0.000 0.848 63 V CB 1.432 33.414 31.823 0.266 0.000 0.990 63 V HN 0.749 nan 8.190 nan 0.000 0.430 64 K N 3.810 124.236 120.400 0.044 0.000 2.292 64 K HA 0.731 5.051 4.320 0.000 0.000 0.257 64 K C -1.301 175.284 176.600 -0.025 0.000 0.940 64 K CA -0.795 55.495 56.287 0.005 0.000 0.811 64 K CB 2.665 35.161 32.500 -0.006 0.000 1.120 64 K HN 0.389 nan 8.250 nan 0.000 0.428 65 V N 1.891 121.771 119.914 -0.057 0.000 2.311 65 V HA 0.599 4.719 4.120 0.000 0.000 0.275 65 V C 0.220 176.238 176.094 -0.127 0.000 1.022 65 V CA -0.499 61.734 62.300 -0.113 0.000 0.830 65 V CB 0.726 32.448 31.823 -0.169 0.000 1.012 65 V HN 1.014 nan 8.190 nan 0.000 0.452 66 G N 3.728 112.443 108.800 -0.140 0.000 3.199 66 G HA2 -0.084 3.876 3.960 0.000 0.000 0.680 66 G HA3 -0.084 3.876 3.960 0.000 0.000 0.680 66 G C 0.508 175.358 174.900 -0.083 0.000 1.197 66 G CA -0.078 44.950 45.100 -0.120 0.000 1.143 66 G HN 1.050 nan 8.290 nan 0.000 0.492 67 S N -0.540 115.110 115.700 -0.082 0.000 2.400 67 S HA 0.151 4.621 4.470 0.000 0.000 0.232 67 S C 1.341 175.902 174.600 -0.065 0.000 1.025 67 S CA 2.089 60.252 58.200 -0.061 0.000 0.993 67 S CB -0.264 62.902 63.200 -0.057 0.000 0.808 67 S HN 2.132 nan 8.310 nan 0.000 0.478 68 V N -2.042 117.821 119.914 -0.086 0.000 2.864 68 V HA 0.915 5.035 4.120 0.000 0.000 0.314 68 V C -0.019 176.009 176.094 -0.109 0.000 1.073 68 V CA -1.317 60.931 62.300 -0.087 0.000 0.956 68 V CB 1.071 32.843 31.823 -0.084 0.000 1.023 68 V HN 0.428 nan 8.190 nan 0.000 0.435 69 A N 2.414 125.177 122.820 -0.096 0.000 2.520 69 A HA 0.272 4.592 4.320 0.000 0.000 0.245 69 A C 0.323 177.825 177.584 -0.136 0.000 1.072 69 A CA 0.017 51.996 52.037 -0.097 0.000 0.761 69 A CB -0.513 18.442 19.000 -0.073 0.000 1.004 69 A HN 1.149 nan 8.150 nan 0.000 0.499 70 H N 2.963 121.877 119.070 -0.259 0.000 2.629 70 H HA 0.237 4.792 4.556 -0.001 0.000 0.357 70 H C -2.301 172.857 175.328 -0.282 0.000 1.121 70 H CA -1.445 54.390 56.048 -0.355 0.000 1.406 70 H CB 0.706 30.187 29.762 -0.467 0.000 1.456 70 H HN 0.353 nan 8.280 nan 0.000 0.579 71 P HA -0.036 nan 4.420 nan 0.000 0.264 71 P C -0.291 177.020 177.300 0.018 0.000 1.183 71 P CA 0.450 63.393 63.100 -0.262 0.000 0.763 71 P CB 0.336 31.740 31.700 -0.494 0.000 0.807 72 M N 2.667 122.277 119.600 0.017 0.000 2.236 72 M HA 0.209 4.689 4.480 0.000 0.000 0.228 72 M C -0.021 176.317 176.300 0.064 0.000 0.906 72 M CA -0.194 55.148 55.300 0.069 0.000 0.761 72 M CB 0.375 32.996 32.600 0.035 0.000 1.439 72 M HN 0.315 nan 8.290 nan 0.000 0.394 73 T N -2.059 112.565 114.554 0.116 0.000 2.916 73 T HA 0.667 5.017 4.350 0.000 0.000 0.292 73 T C -2.398 172.403 174.700 0.169 0.000 1.064 73 T CA -1.648 60.516 62.100 0.107 0.000 1.011 73 T CB 2.481 71.411 68.868 0.102 0.000 1.152 73 T HN 0.062 nan 8.240 nan 0.000 0.510 74 P HA 0.007 nan 4.420 nan 0.000 0.220 74 P C 0.744 178.197 177.300 0.254 0.000 1.148 74 P CA 0.990 64.140 63.100 0.083 0.000 0.803 74 P CB 0.085 31.808 31.700 0.038 0.000 0.782 75 E N -2.646 117.701 120.200 0.245 0.000 2.340 75 E HA 0.018 4.368 4.350 0.000 0.000 0.194 75 E C 0.578 177.339 176.600 0.269 0.000 0.996 75 E CA 0.451 56.985 56.400 0.223 0.000 0.869 75 E CB -0.130 29.645 29.700 0.125 0.000 0.835 75 E HN 0.383 nan 8.360 nan 0.000 0.493 76 H N -0.492 118.691 119.070 0.188 0.000 3.240 76 H HA 0.282 4.838 4.556 0.001 0.000 0.326 76 H C -1.677 173.781 175.328 0.217 0.000 1.015 76 H CA -0.999 55.105 56.048 0.093 0.000 1.504 76 H CB 0.597 30.397 29.762 0.063 0.000 1.754 76 H HN 0.039 nan 8.280 nan 0.000 0.505 77 Y N 2.781 123.155 120.300 0.123 0.000 2.609 77 Y HA 0.441 4.991 4.550 -0.001 0.000 0.336 77 Y C -1.690 174.103 175.900 -0.178 0.000 1.129 77 Y CA -1.552 56.538 58.100 -0.018 0.000 1.040 77 Y CB 0.792 39.252 38.460 0.000 0.000 1.310 77 Y HN 0.192 nan 8.280 nan 0.000 0.460 78 I N 2.612 123.106 120.570 -0.127 0.000 2.352 78 I HA 0.318 4.488 4.170 0.000 0.000 0.290 78 I C 1.010 177.150 176.117 0.039 0.000 1.036 78 I CA -0.057 61.091 61.300 -0.254 0.000 1.336 78 I CB 0.502 38.323 38.000 -0.299 0.000 1.407 78 I HN 1.053 nan 8.210 nan 0.000 0.497 79 A N 8.121 130.925 122.820 -0.027 0.000 1.903 79 A HA 0.113 4.433 4.320 0.000 0.000 0.213 79 A C 0.542 178.270 177.584 0.240 0.000 1.185 79 A CA 0.670 52.839 52.037 0.220 0.000 0.628 79 A CB 0.236 19.393 19.000 0.261 0.000 0.830 79 A HN 0.819 nan 8.150 nan 0.000 0.446 80 W N -3.294 118.091 121.300 0.142 0.000 3.059 80 W HA 0.594 5.253 4.660 -0.001 0.000 0.329 80 W C -2.187 174.412 176.519 0.132 0.000 1.246 80 W CA -0.897 56.523 57.345 0.125 0.000 1.190 80 W CB 0.753 30.272 29.460 0.099 0.000 1.423 80 W HN -0.098 nan 8.180 nan 0.000 0.571 81 V N 1.966 122.267 119.914 0.645 0.000 2.709 81 V HA 0.414 4.534 4.120 0.000 0.000 0.308 81 V C -0.415 176.117 176.094 0.729 0.000 1.062 81 V CA -0.479 62.186 62.300 0.607 0.000 0.901 81 V CB 1.577 33.697 31.823 0.495 0.000 1.003 81 V HN 0.751 nan 8.190 nan 0.000 0.425 82 C N 6.364 126.039 119.300 0.625 0.000 2.417 82 C HA 0.853 5.313 4.460 0.000 0.000 0.324 82 C C -0.799 174.337 174.990 0.243 0.000 1.240 82 C CA -0.524 58.738 59.018 0.407 0.000 1.632 82 C CB 0.704 28.717 27.740 0.454 0.000 2.241 82 C HN 0.836 nan 8.230 nan 0.000 0.499 83 L N 5.232 126.395 121.223 -0.100 0.000 2.333 83 L HA 0.564 4.904 4.340 0.000 0.000 0.280 83 L C -0.231 176.631 176.870 -0.012 0.000 1.004 83 L CA 0.053 54.776 54.840 -0.195 0.000 0.820 83 L CB 1.157 42.755 42.059 -0.769 0.000 1.247 83 L HN 0.785 nan 8.230 nan 0.000 0.416 84 K N 3.004 123.489 120.400 0.142 0.000 2.183 84 K HA 0.673 4.993 4.320 0.000 0.000 0.274 84 K C -0.512 176.116 176.600 0.047 0.000 1.009 84 K CA -0.307 56.054 56.287 0.123 0.000 0.888 84 K CB 0.971 33.617 32.500 0.244 0.000 1.078 84 K HN 0.779 nan 8.250 nan 0.000 0.459 85 T N 0.153 114.718 114.554 0.019 0.000 2.910 85 T HA 0.356 4.706 4.350 0.000 0.000 0.287 85 T C 1.040 175.748 174.700 0.014 0.000 1.050 85 T CA -0.902 61.203 62.100 0.008 0.000 1.011 85 T CB 1.405 70.269 68.868 -0.007 0.000 1.195 85 T HN 0.640 nan 8.240 nan 0.000 0.540 86 R N 0.136 120.642 120.500 0.009 0.000 2.091 86 R HA -0.026 4.314 4.340 0.000 0.000 0.238 86 R C 1.755 178.057 176.300 0.003 0.000 1.136 86 R CA 1.147 57.252 56.100 0.008 0.000 0.959 86 R CB -0.099 30.204 30.300 0.005 0.000 0.856 86 R HN 0.482 nan 8.270 nan 0.000 0.437 87 K N -0.713 119.686 120.400 -0.002 0.000 2.356 87 K HA 0.191 4.511 4.320 0.000 0.000 0.195 87 K C 0.965 177.563 176.600 -0.004 0.000 1.037 87 K CA 0.572 56.856 56.287 -0.006 0.000 1.014 87 K CB 1.254 33.747 32.500 -0.012 0.000 0.815 87 K HN 0.275 nan 8.250 nan 0.000 0.507 88 G N 0.936 109.736 108.800 -0.001 0.000 2.435 88 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 88 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 88 G C -1.621 173.279 174.900 0.000 0.000 1.240 88 G CA -0.698 44.401 45.100 -0.001 0.000 0.872 88 G HN 0.084 nan 8.290 nan 0.000 0.480 89 I N -2.787 117.783 120.570 -0.000 0.000 2.865 89 I HA 0.839 5.009 4.170 0.000 0.000 0.302 89 I C -1.105 175.015 176.117 0.006 0.000 1.140 89 I CA -1.048 60.252 61.300 -0.000 0.000 1.021 89 I CB 2.428 40.428 38.000 -0.001 0.000 1.233 89 I HN 0.534 nan 8.210 nan 0.000 0.427 90 Q N 3.965 123.760 119.800 -0.009 0.000 2.421 90 Q HA 0.717 5.057 4.340 0.000 0.000 0.280 90 Q C -1.657 174.421 176.000 0.130 0.000 1.085 90 Q CA -0.921 54.921 55.803 0.064 0.000 0.807 90 Q CB 3.661 32.452 28.738 0.087 0.000 1.405 90 Q HN 0.737 nan 8.270 nan 0.000 0.419 91 L N 0.910 122.283 121.223 0.251 0.000 2.464 91 L HA 0.569 4.909 4.340 0.000 0.000 0.266 91 L C -1.870 175.215 176.870 0.357 0.000 0.965 91 L CA -0.388 54.638 54.840 0.310 0.000 0.833 91 L CB 1.856 43.989 42.059 0.123 0.000 1.296 91 L HN 0.496 nan 8.230 nan 0.000 0.405 92 K N 3.873 124.539 120.400 0.442 0.000 2.397 92 K HA 0.437 4.757 4.320 0.000 0.000 0.253 92 K C -1.200 175.580 176.600 0.300 0.000 0.932 92 K CA -0.765 55.677 56.287 0.258 0.000 0.795 92 K CB 2.416 34.938 32.500 0.037 0.000 1.159 92 K HN 0.553 nan 8.250 nan 0.000 0.424 93 E N 1.939 122.293 120.200 0.257 0.000 2.366 93 E HA 0.128 4.478 4.350 0.000 0.000 0.266 93 E C -0.692 176.016 176.600 0.180 0.000 1.051 93 E CA -0.525 56.050 56.400 0.292 0.000 0.884 93 E CB 0.693 30.551 29.700 0.264 0.000 1.006 93 E HN 0.123 nan 8.360 nan 0.000 0.417 94 L N 4.248 125.574 121.223 0.172 0.000 2.289 94 L HA 0.290 4.630 4.340 0.000 0.000 0.285 94 L C -2.197 174.708 176.870 0.058 0.000 1.049 94 L CA -1.761 53.133 54.840 0.090 0.000 0.804 94 L CB 0.746 42.852 42.059 0.079 0.000 1.195 94 L HN 0.332 nan 8.230 nan 0.000 0.428 95 P HA -0.022 nan 4.420 nan 0.000 0.263 95 P C 0.861 178.152 177.300 -0.016 0.000 1.195 95 P CA 0.013 63.113 63.100 0.000 0.000 0.762 95 P CB 0.807 32.505 31.700 -0.003 0.000 0.799 96 V N 2.888 122.767 119.914 -0.058 0.000 2.594 96 V HA -0.172 3.948 4.120 0.000 0.000 0.253 96 V C 1.179 177.248 176.094 -0.043 0.000 1.069 96 V CA 2.360 64.604 62.300 -0.094 0.000 1.082 96 V CB -0.640 31.038 31.823 -0.242 0.000 0.680 96 V HN 0.627 nan 8.190 nan 0.000 0.469 97 D N -1.075 119.305 120.400 -0.035 0.000 2.342 97 D HA 0.215 4.855 4.640 0.000 0.000 0.221 97 D C 0.759 177.051 176.300 -0.013 0.000 1.101 97 D CA 0.618 54.606 54.000 -0.020 0.000 0.837 97 D CB 0.070 40.857 40.800 -0.021 0.000 0.938 97 D HN 0.429 nan 8.370 nan 0.000 0.508 98 G N -0.252 108.542 108.800 -0.011 0.000 2.828 98 G HA2 0.607 4.567 3.960 0.000 0.000 0.244 98 G HA3 0.607 4.567 3.960 0.000 0.000 0.244 98 G C -0.490 174.405 174.900 -0.009 0.000 1.365 98 G CA -0.416 44.678 45.100 -0.010 0.000 1.041 98 G HN 0.309 nan 8.290 nan 0.000 0.560 99 A N -0.142 122.671 122.820 -0.012 0.000 2.271 99 A HA 0.679 4.999 4.320 0.000 0.000 0.288 99 A C -1.998 175.577 177.584 -0.015 0.000 1.094 99 A CA -1.268 50.760 52.037 -0.016 0.000 0.828 99 A CB 0.669 19.658 19.000 -0.019 0.000 1.091 99 A HN 0.399 nan 8.150 nan 0.000 0.493 100 P HA 0.178 nan 4.420 nan 0.000 0.218 100 P C -0.975 176.307 177.300 -0.029 0.000 1.793 100 P CA 0.288 63.368 63.100 -0.034 0.000 0.941 100 P CB -0.683 30.989 31.700 -0.047 0.000 1.919 101 E N -0.899 119.292 120.200 -0.015 0.000 2.412 101 E HA 0.687 5.037 4.350 0.000 0.000 0.279 101 E C -1.906 174.684 176.600 -0.017 0.000 0.984 101 E CA -1.210 55.187 56.400 -0.005 0.000 0.788 101 E CB 2.164 31.859 29.700 -0.007 0.000 1.277 101 E HN -0.110 nan 8.360 nan 0.000 0.455 102 V N 0.670 120.569 119.914 -0.024 0.000 3.147 102 V HA 0.580 4.700 4.120 0.000 0.000 0.299 102 V C -1.507 174.484 176.094 -0.172 0.000 1.302 102 V CA -0.255 61.968 62.300 -0.127 0.000 1.015 102 V CB 2.747 34.455 31.823 -0.192 0.000 1.086 102 V HN 0.932 nan 8.190 nan 0.000 0.437 103 T N 4.776 119.175 114.554 -0.258 0.000 2.856 103 T HA 0.746 5.096 4.350 0.000 0.000 0.283 103 T C -1.169 173.319 174.700 -0.354 0.000 1.008 103 T CA -0.046 61.962 62.100 -0.154 0.000 0.997 103 T CB 1.206 70.054 68.868 -0.034 0.000 0.992 103 T HN 0.376 nan 8.240 nan 0.000 0.454 104 F N 1.004 120.999 119.950 0.075 0.000 2.538 104 F HA 0.739 5.264 4.527 -0.003 0.000 0.325 104 F C 0.393 176.233 175.800 0.067 0.000 1.066 104 F CA -1.095 56.949 58.000 0.073 0.000 0.946 104 F CB 1.509 40.558 39.000 0.081 0.000 1.199 104 F HN 0.623 nan 8.300 nan 0.000 0.473 105 A N 2.412 125.377 122.820 0.241 0.000 2.337 105 A HA 0.858 5.178 4.320 0.000 0.000 0.329 105 A C -1.472 176.193 177.584 0.135 0.000 1.146 105 A CA -0.532 51.601 52.037 0.161 0.000 0.800 105 A CB 0.932 19.999 19.000 0.112 0.000 1.220 105 A HN 0.614 nan 8.150 nan 0.000 0.472 106 L N 1.009 122.292 121.223 0.100 0.000 2.333 106 L HA 0.584 4.924 4.340 0.000 0.000 0.269 106 L C 1.030 177.868 176.870 -0.052 0.000 1.010 106 L CA -0.035 54.824 54.840 0.031 0.000 0.818 106 L CB 2.096 44.171 42.059 0.027 0.000 1.306 106 L HN 0.877 nan 8.230 nan 0.000 0.430 107 T N -1.328 113.165 114.554 -0.102 0.000 2.813 107 T HA 0.380 4.730 4.350 0.000 0.000 0.297 107 T C 1.248 175.700 174.700 -0.413 0.000 1.036 107 T CA -0.081 61.905 62.100 -0.189 0.000 1.044 107 T CB 0.876 69.680 68.868 -0.107 0.000 0.993 107 T HN 0.657 nan 8.240 nan 0.000 0.535 108 A N 1.097 123.591 122.820 -0.542 0.000 2.070 108 A HA -0.084 4.236 4.320 0.000 0.000 0.220 108 A C 1.957 179.382 177.584 -0.266 0.000 1.159 108 A CA 1.481 53.114 52.037 -0.672 0.000 0.656 108 A CB -0.760 18.064 19.000 -0.294 0.000 0.800 108 A HN 0.982 nan 8.150 nan 0.000 0.453 109 D N -1.297 119.003 120.400 -0.167 0.000 2.339 109 D HA 0.013 4.653 4.640 0.000 0.000 0.217 109 D C -0.308 175.953 176.300 -0.065 0.000 1.050 109 D CA -0.049 53.901 54.000 -0.083 0.000 0.856 109 D CB -0.041 40.726 40.800 -0.056 0.000 0.922 109 D HN 0.256 nan 8.370 nan 0.000 0.518 110 D N 0.552 120.900 120.400 -0.087 0.000 2.217 110 D HA 0.338 4.978 4.640 0.000 0.000 0.248 110 D C -0.788 175.495 176.300 -0.027 0.000 1.008 110 D CA -0.260 53.711 54.000 -0.048 0.000 0.914 110 D CB 1.669 42.441 40.800 -0.046 0.000 1.182 110 D HN -0.054 nan 8.370 nan 0.000 0.451 111 Q N 0.378 120.174 119.800 -0.005 0.000 2.379 111 Q HA 0.402 4.742 4.340 0.000 0.000 0.278 111 Q C -1.036 174.972 176.000 0.013 0.000 1.068 111 Q CA -1.007 54.803 55.803 0.012 0.000 0.816 111 Q CB 2.879 31.626 28.738 0.015 0.000 1.387 111 Q HN 0.284 nan 8.270 nan 0.000 0.413 112 V N 3.347 123.273 119.914 0.020 0.000 2.811 112 V HA 0.120 4.240 4.120 0.000 0.000 0.302 112 V C 0.183 176.285 176.094 0.014 0.000 1.063 112 V CA 0.628 62.936 62.300 0.013 0.000 1.088 112 V CB 0.551 32.385 31.823 0.018 0.000 0.982 112 V HN 0.796 nan 8.190 nan 0.000 0.485 113 L N 3.504 124.736 121.223 0.015 0.000 2.586 113 L HA 0.543 4.883 4.340 0.000 0.000 0.204 113 L C 0.655 177.528 176.870 0.005 0.000 1.053 113 L CA 0.219 55.072 54.840 0.022 0.000 0.856 113 L CB 0.342 42.426 42.059 0.043 0.000 1.192 113 L HN 0.729 nan 8.230 nan 0.000 0.484 114 E N -0.678 119.518 120.200 -0.005 0.000 2.380 114 E HA 0.603 4.953 4.350 0.000 0.000 0.281 114 E C -1.810 174.693 176.600 -0.161 0.000 0.999 114 E CA -0.461 55.871 56.400 -0.114 0.000 0.800 114 E CB 2.318 31.933 29.700 -0.143 0.000 1.228 114 E HN 0.077 nan 8.360 nan 0.000 0.436 115 A N 2.509 125.155 122.820 -0.290 0.000 2.355 115 A HA 0.796 5.116 4.320 0.000 0.000 0.324 115 A C -1.827 175.528 177.584 -0.381 0.000 1.117 115 A CA -0.425 51.510 52.037 -0.169 0.000 0.785 115 A CB 0.692 19.675 19.000 -0.028 0.000 1.254 115 A HN 0.482 nan 8.150 nan 0.000 0.453 116 Y N 0.066 120.459 120.300 0.156 0.000 2.457 116 Y HA 0.534 5.085 4.550 0.002 0.000 0.343 116 Y C -0.135 175.833 175.900 0.113 0.000 0.994 116 Y CA -0.845 57.341 58.100 0.143 0.000 1.031 116 Y CB 2.187 40.754 38.460 0.177 0.000 1.246 116 Y HN 0.842 nan 8.280 nan 0.000 0.449 117 E N 1.806 122.073 120.200 0.111 0.000 2.293 117 E HA 0.601 4.951 4.350 0.000 0.000 0.270 117 E C -2.056 174.332 176.600 -0.354 0.000 0.879 117 E CA -0.884 55.452 56.400 -0.108 0.000 0.756 117 E CB 2.200 31.865 29.700 -0.058 0.000 1.208 117 E HN 0.379 nan 8.360 nan 0.000 0.428 118 F N 2.966 122.292 119.950 -1.039 0.000 2.426 118 F HA 0.474 5.000 4.527 -0.000 0.000 0.348 118 F C -0.958 174.479 175.800 -0.605 0.000 1.124 118 F CA -1.541 55.854 58.000 -1.008 0.000 1.008 118 F CB 1.047 38.922 39.000 -1.875 0.000 1.139 118 F HN 0.852 nan 8.300 nan 0.000 0.452 119 C N 8.216 126.964 119.300 -0.920 0.000 2.350 119 C HA 0.283 4.743 4.460 0.000 0.000 0.348 119 C C 1.565 175.798 174.990 -1.263 0.000 1.260 119 C CA -0.388 58.149 59.018 -0.801 0.000 1.966 119 C CB -0.045 27.607 27.740 -0.147 0.000 2.380 119 C HN 0.962 nan 8.230 nan 0.000 0.535 120 N N 4.287 122.370 118.700 -1.028 0.000 2.309 120 N HA -0.120 4.620 4.740 0.000 0.000 0.182 120 N C 1.105 176.332 175.510 -0.470 0.000 1.018 120 N CA 1.518 54.066 53.050 -0.837 0.000 0.876 120 N CB -0.120 37.804 38.487 -0.939 0.000 0.972 120 N HN 0.848 nan 8.380 nan 0.000 0.434 121 L N -1.058 119.946 121.223 -0.366 0.000 2.425 121 L HA 0.141 4.481 4.340 0.000 0.000 0.215 121 L C 1.028 177.629 176.870 -0.447 0.000 1.065 121 L CA 0.495 55.104 54.840 -0.385 0.000 0.842 121 L CB -0.115 41.614 42.059 -0.549 0.000 1.033 121 L HN 0.150 nan 8.230 nan 0.000 0.474 122 H N -0.660 118.321 119.070 -0.147 0.000 2.755 122 H HA 0.372 4.928 4.556 0.001 0.000 0.273 122 H C 1.051 176.365 175.328 -0.024 0.000 1.055 122 H CA 0.387 56.384 56.048 -0.085 0.000 1.191 122 H CB 0.715 30.316 29.762 -0.268 0.000 1.536 122 H HN 0.297 nan 8.280 nan 0.000 0.529 123 G N 0.370 109.105 108.800 -0.109 0.000 2.593 123 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 123 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 123 G C -0.573 174.350 174.900 0.039 0.000 1.312 123 G CA -0.344 44.757 45.100 0.001 0.000 0.896 123 G HN 0.195 nan 8.290 nan 0.000 0.574 124 V N -0.052 119.862 119.914 0.001 0.000 2.567 124 V HA 0.707 4.827 4.120 0.000 0.000 0.289 124 V C -0.247 175.666 176.094 -0.302 0.000 1.049 124 V CA 0.183 62.449 62.300 -0.056 0.000 0.969 124 V CB 1.302 33.075 31.823 -0.083 0.000 0.995 124 V HN 0.679 nan 8.190 nan 0.000 0.471 125 W N 1.674 122.957 121.300 -0.028 0.000 2.998 125 W HA 0.661 5.321 4.660 0.000 0.000 0.335 125 W C -0.075 176.453 176.519 0.015 0.000 1.110 125 W CA -0.498 56.850 57.345 0.005 0.000 1.230 125 W CB 1.910 31.368 29.460 -0.003 0.000 1.405 125 W HN 0.591 nan 8.180 nan 0.000 0.493 126 S N 1.438 117.253 115.700 0.191 0.000 2.537 126 S HA 0.992 5.462 4.470 0.000 0.000 0.301 126 S C -0.402 174.187 174.600 -0.017 0.000 1.092 126 S CA -0.638 57.550 58.200 -0.019 0.000 1.048 126 S CB 2.107 65.231 63.200 -0.127 0.000 1.053 126 S HN 0.896 nan 8.310 nan 0.000 0.501 127 G N 1.082 109.813 108.800 -0.115 0.000 2.692 127 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 127 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 127 G C -1.591 173.256 174.900 -0.088 0.000 1.423 127 G CA -1.173 43.892 45.100 -0.058 0.000 0.843 127 G HN 0.898 nan 8.290 nan 0.000 0.486 128 K N 0.000 120.374 120.400 -0.044 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 128 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543