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 2gin_1_E DATA FIRST_RESID 16 DATA SEQUENCE VQELSVYEIN ELDRHSPKIL KNAFSLMFGL GDLVPFTNKL YTGDLKKRVG DATA SEQUENCE ITAGLCVVIE HVPEKKGERF EATYSFYFGD YGHLSVQGPY LTYEDSFLAI DATA SEQUENCE TGGAGIFEGA YGQVKLQQLV YPTKLFYTFY LKGLANDLPL ELTGTPVPPS DATA SEQUENCE KDIEPAPEAK ALEPSGVISN YTN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.091 176.094 -0.005 0.000 1.182 16 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 16 V CB 0.000 31.854 31.823 0.052 0.000 1.184 17 Q N 2.727 122.510 119.800 -0.028 0.000 2.333 17 Q HA 0.518 4.858 4.340 -0.000 0.000 0.265 17 Q C -0.687 175.288 176.000 -0.042 0.000 0.989 17 Q CA -0.503 55.278 55.803 -0.036 0.000 0.842 17 Q CB 2.725 31.424 28.738 -0.066 0.000 1.262 17 Q HN 0.724 nan 8.270 nan 0.000 0.451 18 E N 2.010 122.187 120.200 -0.038 0.000 2.338 18 E HA 0.288 4.637 4.350 -0.000 0.000 0.272 18 E C -0.998 175.546 176.600 -0.094 0.000 1.029 18 E CA -0.354 55.984 56.400 -0.103 0.000 0.872 18 E CB 0.908 30.559 29.700 -0.082 0.000 1.015 18 E HN 0.197 nan 8.360 nan 0.000 0.417 19 L N 2.021 123.177 121.223 -0.112 0.000 2.406 19 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 19 L C -1.105 175.742 176.870 -0.039 0.000 0.980 19 L CA -0.199 54.605 54.840 -0.060 0.000 0.831 19 L CB 2.045 44.046 42.059 -0.097 0.000 1.253 19 L HN 0.320 nan 8.230 nan 0.000 0.406 20 S N 3.282 118.960 115.700 -0.036 0.000 2.537 20 S HA 0.947 5.417 4.470 -0.000 0.000 0.301 20 S C -0.927 173.672 174.600 -0.002 0.000 1.092 20 S CA -0.400 57.710 58.200 -0.149 0.000 1.048 20 S CB 1.904 65.007 63.200 -0.161 0.000 1.053 20 S HN 0.757 nan 8.310 nan 0.000 0.501 21 V N 0.325 120.177 119.914 -0.104 0.000 3.012 21 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 21 V C -2.122 174.038 176.094 0.109 0.000 1.166 21 V CA -0.974 61.417 62.300 0.151 0.000 0.974 21 V CB 1.154 33.152 31.823 0.292 0.000 1.040 21 V HN 0.794 nan 8.190 nan 0.000 0.428 22 Y N 1.341 121.877 120.300 0.394 0.000 2.328 22 Y HA 0.593 5.142 4.550 -0.000 0.000 0.337 22 Y C 0.479 176.636 175.900 0.427 0.000 1.008 22 Y CA -0.122 58.241 58.100 0.438 0.000 1.129 22 Y CB 1.707 40.401 38.460 0.390 0.000 1.185 22 Y HN 0.886 nan 8.280 nan 0.000 0.476 23 E N 5.017 125.563 120.200 0.578 0.000 2.156 23 E HA 0.542 4.891 4.350 -0.000 0.000 0.279 23 E C -1.459 175.372 176.600 0.385 0.000 0.965 23 E CA -0.363 56.317 56.400 0.467 0.000 0.789 23 E CB 0.735 30.766 29.700 0.552 0.000 1.098 23 E HN 0.664 nan 8.360 nan 0.000 0.397 24 I N 3.950 124.714 120.570 0.324 0.000 2.533 24 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 24 I C -0.414 175.808 176.117 0.174 0.000 1.056 24 I CA -1.057 60.399 61.300 0.259 0.000 1.057 24 I CB 1.926 40.113 38.000 0.312 0.000 1.240 24 I HN 0.457 nan 8.210 nan 0.000 0.423 25 N N 5.313 124.082 118.700 0.116 0.000 2.437 25 N HA 0.134 4.874 4.740 -0.000 0.000 0.243 25 N C 0.222 175.766 175.510 0.057 0.000 1.041 25 N CA 0.152 53.244 53.050 0.070 0.000 0.940 25 N CB 0.757 39.261 38.487 0.029 0.000 1.133 25 N HN 0.565 nan 8.380 nan 0.000 0.506 26 E N 3.238 123.474 120.200 0.061 0.000 2.465 26 E HA 0.128 4.477 4.350 -0.000 0.000 0.191 26 E C 0.297 176.904 176.600 0.011 0.000 1.053 26 E CA -0.054 56.374 56.400 0.046 0.000 0.869 26 E CB 0.059 29.804 29.700 0.074 0.000 0.977 26 E HN 0.614 nan 8.360 nan 0.000 0.483 27 L N 0.815 122.036 121.223 -0.003 0.000 4.496 27 L HA -0.254 4.085 4.340 -0.000 0.000 0.419 27 L C 0.057 176.889 176.870 -0.064 0.000 1.139 27 L CA 0.832 55.658 54.840 -0.024 0.000 0.975 27 L CB -1.395 40.656 42.059 -0.014 0.000 2.099 27 L HN 0.265 nan 8.230 nan 0.000 0.818 28 D N -1.139 119.210 120.400 -0.085 0.000 2.501 28 D HA 0.144 4.783 4.640 -0.000 0.000 0.224 28 D C 1.136 177.280 176.300 -0.259 0.000 1.202 28 D CA -0.316 53.591 54.000 -0.156 0.000 0.829 28 D CB 0.250 40.999 40.800 -0.085 0.000 1.023 28 D HN 0.384 nan 8.370 nan 0.000 0.499 29 R N 0.195 120.565 120.500 -0.217 0.000 2.596 29 R HA 0.153 4.492 4.340 -0.000 0.000 0.369 29 R C -0.187 176.058 176.300 -0.092 0.000 1.042 29 R CA -0.532 55.464 56.100 -0.173 0.000 1.120 29 R CB -0.120 30.151 30.300 -0.048 0.000 1.353 29 R HN 0.162 nan 8.270 nan 0.000 0.564 30 H N -1.324 117.748 119.070 0.004 0.000 3.047 30 H HA -0.165 4.391 4.556 -0.000 0.000 0.263 30 H C -0.222 175.113 175.328 0.011 0.000 1.168 30 H CA 1.135 57.186 56.048 0.005 0.000 1.152 30 H CB -1.560 28.200 29.762 -0.003 0.000 1.278 30 H HN 0.182 nan 8.280 nan 0.000 0.339 31 S N 1.504 117.245 115.700 0.070 0.000 2.537 31 S HA 0.545 5.015 4.470 -0.000 0.000 0.301 31 S C -2.062 172.567 174.600 0.049 0.000 1.092 31 S CA -1.113 57.128 58.200 0.069 0.000 1.048 31 S CB 2.059 65.301 63.200 0.070 0.000 1.053 31 S HN 0.142 nan 8.310 nan 0.000 0.501 32 P HA 0.389 nan 4.420 nan 0.000 0.278 32 P C -1.511 175.835 177.300 0.077 0.000 1.258 32 P CA -0.681 62.461 63.100 0.069 0.000 0.811 32 P CB 0.560 32.278 31.700 0.029 0.000 1.063 33 K N 1.639 122.086 120.400 0.079 0.000 2.263 33 K HA 0.395 4.715 4.320 -0.000 0.000 0.272 33 K C -0.525 176.131 176.600 0.094 0.000 1.033 33 K CA -0.333 56.000 56.287 0.076 0.000 0.884 33 K CB -0.451 32.083 32.500 0.057 0.000 1.107 33 K HN 0.330 nan 8.250 nan 0.000 0.460 34 I N 6.488 127.129 120.570 0.117 0.000 2.352 34 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 34 I C -0.306 175.889 176.117 0.130 0.000 1.036 34 I CA -0.564 60.838 61.300 0.169 0.000 1.336 34 I CB 0.623 38.751 38.000 0.212 0.000 1.407 34 I HN 0.411 nan 8.210 nan 0.000 0.497 35 L N 6.943 128.247 121.223 0.135 0.000 2.288 35 L HA 0.351 4.691 4.340 -0.000 0.000 0.283 35 L C 0.033 176.977 176.870 0.124 0.000 1.072 35 L CA -0.610 54.293 54.840 0.105 0.000 0.862 35 L CB 0.163 42.270 42.059 0.080 0.000 1.245 35 L HN 0.445 nan 8.230 nan 0.000 0.432 36 K N 2.682 123.146 120.400 0.106 0.000 2.284 36 K HA 0.222 4.542 4.320 -0.000 0.000 0.287 36 K C 0.449 177.103 176.600 0.089 0.000 1.081 36 K CA 0.074 56.422 56.287 0.101 0.000 0.910 36 K CB 0.455 32.993 32.500 0.064 0.000 1.088 36 K HN 0.405 nan 8.250 nan 0.000 0.478 37 N N 2.130 120.873 118.700 0.071 0.000 2.382 37 N HA 0.075 4.814 4.740 -0.000 0.000 0.200 37 N C -0.434 175.022 175.510 -0.090 0.000 1.122 37 N CA -0.038 53.035 53.050 0.037 0.000 0.870 37 N CB 0.512 39.008 38.487 0.014 0.000 1.176 37 N HN 0.509 nan 8.380 nan 0.000 0.474 38 A N 1.314 124.072 122.820 -0.103 0.000 2.511 38 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 38 A C -0.209 177.313 177.584 -0.102 0.000 1.069 38 A CA -0.080 51.822 52.037 -0.225 0.000 0.763 38 A CB -0.662 18.291 19.000 -0.078 0.000 1.001 38 A HN 0.210 nan 8.150 nan 0.000 0.498 39 F N 2.873 122.832 119.950 0.015 0.000 2.640 39 F HA 0.337 4.864 4.527 -0.000 0.000 0.354 39 F C 0.771 176.567 175.800 -0.007 0.000 1.213 39 F CA -0.058 57.944 58.000 0.003 0.000 1.314 39 F CB -0.268 38.735 39.000 0.004 0.000 1.679 39 F HN 0.492 nan 8.300 nan 0.000 0.622 40 S N -0.564 115.198 115.700 0.102 0.000 2.556 40 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 40 S C 0.258 174.850 174.600 -0.014 0.000 1.135 40 S CA -0.980 57.238 58.200 0.031 0.000 0.858 40 S CB 1.647 64.842 63.200 -0.008 0.000 1.114 40 S HN 0.359 nan 8.310 nan 0.000 0.468 41 L N 0.343 121.538 121.223 -0.046 0.000 2.201 41 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 41 L C 0.922 177.687 176.870 -0.175 0.000 1.105 41 L CA 0.844 55.628 54.840 -0.093 0.000 0.775 41 L CB -0.349 41.662 42.059 -0.080 0.000 0.913 41 L HN 0.512 nan 8.230 nan 0.000 0.440 42 M N -0.300 119.186 119.600 -0.189 0.000 2.240 42 M HA 0.107 4.587 4.480 -0.000 0.000 0.333 42 M C -0.045 176.141 176.300 -0.190 0.000 1.110 42 M CA -0.168 54.957 55.300 -0.291 0.000 1.173 42 M CB 0.243 32.583 32.600 -0.434 0.000 1.458 42 M HN -0.202 nan 8.290 nan 0.000 0.458 43 F N 0.932 120.809 119.950 -0.121 0.000 2.628 43 F HA 0.328 4.855 4.527 -0.000 0.000 0.362 43 F C 1.216 176.977 175.800 -0.065 0.000 1.148 43 F CA 0.898 58.861 58.000 -0.062 0.000 1.352 43 F CB -0.067 38.902 39.000 -0.052 0.000 1.081 43 F HN 0.612 nan 8.300 nan 0.000 0.605 44 G N 1.648 110.563 108.800 0.192 0.000 2.559 44 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 44 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 44 G C -1.885 173.031 174.900 0.028 0.000 1.424 44 G CA -1.247 43.895 45.100 0.069 0.000 0.786 44 G HN 0.584 nan 8.290 nan 0.000 0.485 45 L N 1.109 122.327 121.223 -0.009 0.000 2.640 45 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 45 L C 1.554 178.400 176.870 -0.040 0.000 1.229 45 L CA 2.967 57.794 54.840 -0.021 0.000 0.919 45 L CB 0.342 42.386 42.059 -0.025 0.000 1.168 45 L HN 1.988 nan 8.230 nan 0.000 0.496 46 G N 2.429 111.219 108.800 -0.016 0.000 2.339 46 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.209 46 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.209 46 G C 0.056 174.974 174.900 0.030 0.000 1.015 46 G CA -0.013 45.076 45.100 -0.019 0.000 0.635 46 G HN 0.622 nan 8.290 nan 0.000 0.499 47 D N 1.182 121.627 120.400 0.074 0.000 2.382 47 D HA 0.576 5.216 4.640 -0.000 0.000 0.245 47 D C 0.535 176.917 176.300 0.137 0.000 1.120 47 D CA 0.535 54.626 54.000 0.151 0.000 0.890 47 D CB 1.227 42.212 40.800 0.308 0.000 1.201 47 D HN 0.395 nan 8.370 nan 0.000 0.433 48 L N 1.076 122.384 121.223 0.140 0.000 2.408 48 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 48 L C -0.757 176.174 176.870 0.102 0.000 0.986 48 L CA -0.995 53.907 54.840 0.103 0.000 0.820 48 L CB 2.377 44.480 42.059 0.073 0.000 1.303 48 L HN 0.001 nan 8.230 nan 0.000 0.411 49 V N 2.881 122.821 119.914 0.045 0.000 2.380 49 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 49 V C -2.321 173.794 176.094 0.034 0.000 1.008 49 V CA -1.524 60.783 62.300 0.012 0.000 0.823 49 V CB 1.233 32.988 31.823 -0.113 0.000 1.053 49 V HN 0.549 nan 8.190 nan 0.000 0.446 50 P HA 0.334 nan 4.420 nan 0.000 0.268 50 P C -0.735 176.638 177.300 0.123 0.000 1.205 50 P CA 0.222 63.354 63.100 0.053 0.000 0.771 50 P CB 0.302 32.002 31.700 0.001 0.000 0.858 51 F N -1.427 118.431 119.950 -0.153 0.000 2.668 51 F HA 0.781 5.308 4.527 -0.000 0.000 0.309 51 F C -1.268 174.453 175.800 -0.132 0.000 1.117 51 F CA -0.855 57.050 58.000 -0.158 0.000 0.951 51 F CB 1.693 40.544 39.000 -0.248 0.000 1.323 51 F HN 0.253 nan 8.300 nan 0.000 0.451 52 T N 2.234 116.740 114.554 -0.080 0.000 3.237 52 T HA 0.474 4.823 4.350 -0.000 0.000 0.319 52 T C -1.827 172.885 174.700 0.020 0.000 1.037 52 T CA -0.523 61.495 62.100 -0.137 0.000 1.048 52 T CB 0.824 69.602 68.868 -0.151 0.000 1.081 52 T HN 0.814 nan 8.240 nan 0.000 0.455 53 N N 2.767 121.496 118.700 0.047 0.000 2.545 53 N HA 0.554 5.293 4.740 -0.000 0.000 0.289 53 N C -0.829 174.695 175.510 0.023 0.000 1.279 53 N CA -0.783 52.311 53.050 0.073 0.000 0.824 53 N CB 1.692 40.270 38.487 0.151 0.000 1.395 53 N HN 0.571 nan 8.380 nan 0.000 0.526 54 K N 0.391 120.807 120.400 0.028 0.000 2.118 54 K HA 0.456 4.776 4.320 -0.000 0.000 0.264 54 K C -0.801 175.759 176.600 -0.066 0.000 1.000 54 K CA -0.547 55.699 56.287 -0.069 0.000 0.929 54 K CB 0.985 33.419 32.500 -0.109 0.000 1.021 54 K HN 0.200 nan 8.250 nan 0.000 0.463 55 L N 2.954 124.053 121.223 -0.208 0.000 2.356 55 L HA 0.416 4.756 4.340 -0.000 0.000 0.277 55 L C -1.647 175.058 176.870 -0.276 0.000 0.996 55 L CA -0.377 54.392 54.840 -0.119 0.000 0.822 55 L CB 0.876 42.849 42.059 -0.144 0.000 1.256 55 L HN 0.487 nan 8.230 nan 0.000 0.413 56 Y N 0.816 121.219 120.300 0.171 0.000 2.536 56 Y HA 0.554 5.103 4.550 -0.000 0.000 0.347 56 Y C 0.651 176.705 175.900 0.257 0.000 1.000 56 Y CA -0.804 57.406 58.100 0.184 0.000 1.051 56 Y CB 1.765 40.333 38.460 0.180 0.000 1.259 56 Y HN 0.687 nan 8.280 nan 0.000 0.468 57 T N -1.881 112.919 114.554 0.410 0.000 2.908 57 T HA 0.076 4.426 4.350 -0.000 0.000 0.325 57 T C 1.381 176.336 174.700 0.426 0.000 1.092 57 T CA 0.098 62.411 62.100 0.355 0.000 1.125 57 T CB 0.707 69.737 68.868 0.269 0.000 1.016 57 T HN 0.931 nan 8.240 nan 0.000 0.550 58 G N 1.167 110.184 108.800 0.363 0.000 2.470 58 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.220 58 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.220 58 G C 1.079 176.267 174.900 0.481 0.000 1.121 58 G CA 0.762 46.129 45.100 0.445 0.000 0.766 58 G HN 0.948 nan 8.290 nan 0.000 0.553 59 D N -0.334 120.251 120.400 0.307 0.000 2.349 59 D HA 0.062 4.701 4.640 -0.000 0.000 0.215 59 D C 1.540 177.930 176.300 0.150 0.000 1.016 59 D CA -0.256 53.870 54.000 0.210 0.000 0.870 59 D CB -0.186 40.698 40.800 0.140 0.000 0.917 59 D HN 0.312 nan 8.370 nan 0.000 0.524 60 L N -1.443 119.895 121.223 0.191 0.000 4.950 60 L HA -0.276 4.064 4.340 -0.000 0.000 0.413 60 L C 1.456 178.340 176.870 0.023 0.000 1.020 60 L CA 0.870 55.743 54.840 0.055 0.000 1.239 60 L CB -1.183 40.785 42.059 -0.152 0.000 2.004 60 L HN 0.104 nan 8.230 nan 0.000 0.658 61 K N 0.239 120.692 120.400 0.089 0.000 2.243 61 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 61 K C 0.581 177.244 176.600 0.105 0.000 1.051 61 K CA 0.844 57.173 56.287 0.070 0.000 0.970 61 K CB 0.247 32.789 32.500 0.071 0.000 0.755 61 K HN 0.312 nan 8.250 nan 0.000 0.465 62 K N 1.152 121.660 120.400 0.180 0.000 2.422 62 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 62 K C -0.835 175.959 176.600 0.324 0.000 0.933 62 K CA -0.981 55.426 56.287 0.200 0.000 0.798 62 K CB 2.372 34.971 32.500 0.166 0.000 1.238 62 K HN -0.207 nan 8.250 nan 0.000 0.428 63 R N 1.674 122.307 120.500 0.222 0.000 2.449 63 R HA 0.029 4.368 4.340 -0.000 0.000 0.296 63 R C 0.548 176.831 176.300 -0.028 0.000 1.047 63 R CA 0.194 56.252 56.100 -0.069 0.000 1.018 63 R CB 0.350 30.473 30.300 -0.295 0.000 0.962 63 R HN 0.578 nan 8.270 nan 0.000 0.428 64 V N 1.492 121.387 119.914 -0.030 0.000 3.212 64 V HA 0.598 4.718 4.120 -0.000 0.000 0.244 64 V C 0.818 176.966 176.094 0.090 0.000 1.151 64 V CA 1.116 63.481 62.300 0.109 0.000 1.119 64 V CB -0.079 31.847 31.823 0.172 0.000 0.838 64 V HN 0.812 nan 8.190 nan 0.000 0.470 65 G N 1.278 110.058 108.800 -0.035 0.000 2.609 65 G HA2 0.388 4.348 3.960 -0.000 0.000 0.082 65 G HA3 0.388 4.348 3.960 -0.000 0.000 0.082 65 G C -1.194 173.666 174.900 -0.067 0.000 1.075 65 G CA -0.110 44.994 45.100 0.008 0.000 1.172 65 G HN 1.070 nan 8.290 nan 0.000 0.532 66 I N -1.158 119.382 120.570 -0.050 0.000 3.102 66 I HA 0.799 4.969 4.170 -0.000 0.000 0.310 66 I C -0.175 175.904 176.117 -0.062 0.000 1.246 66 I CA -0.750 60.516 61.300 -0.057 0.000 0.979 66 I CB 2.094 40.058 38.000 -0.061 0.000 1.267 66 I HN 0.730 nan 8.210 nan 0.000 0.451 67 T N 0.611 115.096 114.554 -0.115 0.000 2.928 67 T HA 0.866 5.216 4.350 -0.000 0.000 0.284 67 T C -0.285 174.282 174.700 -0.221 0.000 1.008 67 T CA -0.514 61.452 62.100 -0.223 0.000 1.057 67 T CB 1.673 70.415 68.868 -0.210 0.000 1.018 67 T HN 1.251 nan 8.240 nan 0.000 0.493 68 A N 0.748 123.404 122.820 -0.272 0.000 2.456 68 A HA 0.896 5.216 4.320 -0.000 0.000 0.288 68 A C 0.111 177.421 177.584 -0.457 0.000 1.042 68 A CA -0.108 51.699 52.037 -0.384 0.000 0.738 68 A CB 1.114 20.024 19.000 -0.150 0.000 1.266 68 A HN 1.744 nan 8.150 nan 0.000 0.407 69 G N -0.149 108.158 108.800 -0.821 0.000 2.498 69 G HA2 0.589 4.549 3.960 -0.000 0.000 0.181 69 G HA3 0.589 4.549 3.960 -0.000 0.000 0.181 69 G C -2.177 172.498 174.900 -0.375 0.000 1.169 69 G CA 0.211 45.031 45.100 -0.466 0.000 0.992 69 G HN 1.845 nan 8.290 nan 0.000 0.490 70 L N 0.017 121.230 121.223 -0.017 0.000 2.470 70 L HA 0.779 5.119 4.340 -0.000 0.000 0.268 70 L C -0.895 176.042 176.870 0.112 0.000 0.964 70 L CA -0.518 54.375 54.840 0.088 0.000 0.839 70 L CB 1.679 43.762 42.059 0.040 0.000 1.276 70 L HN 0.730 nan 8.230 nan 0.000 0.403 71 C N 3.969 123.238 119.300 -0.051 0.000 2.319 71 C HA 0.739 5.198 4.460 -0.000 0.000 0.335 71 C C -0.055 174.922 174.990 -0.021 0.000 1.274 71 C CA -0.821 58.042 59.018 -0.257 0.000 1.806 71 C CB 1.147 28.277 27.740 -1.016 0.000 2.329 71 C HN 0.550 nan 8.230 nan 0.000 0.524 72 V N 4.923 124.908 119.914 0.120 0.000 2.328 72 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 72 V C 0.113 176.331 176.094 0.208 0.000 1.021 72 V CA -0.353 62.033 62.300 0.142 0.000 0.838 72 V CB 1.354 33.235 31.823 0.096 0.000 0.999 72 V HN 0.727 nan 8.190 nan 0.000 0.447 73 V N 6.698 126.701 119.914 0.149 0.000 2.529 73 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 73 V C 1.142 177.196 176.094 -0.066 0.000 1.028 73 V CA 0.332 62.574 62.300 -0.097 0.000 1.074 73 V CB 0.800 32.513 31.823 -0.183 0.000 0.958 73 V HN 0.665 nan 8.190 nan 0.000 0.481 74 I N 2.972 123.477 120.570 -0.108 0.000 2.810 74 I HA 0.208 4.378 4.170 -0.000 0.000 0.262 74 I C 0.934 177.024 176.117 -0.046 0.000 1.131 74 I CA 0.948 62.221 61.300 -0.046 0.000 1.453 74 I CB -0.278 37.713 38.000 -0.014 0.000 1.161 74 I HN 0.908 nan 8.210 nan 0.000 0.444 75 E N 0.032 120.188 120.200 -0.073 0.000 2.401 75 E HA 0.143 4.493 4.350 -0.000 0.000 0.283 75 E C -1.163 175.429 176.600 -0.013 0.000 1.053 75 E CA -0.670 55.716 56.400 -0.023 0.000 0.842 75 E CB 1.262 30.952 29.700 -0.015 0.000 1.222 75 E HN 0.074 nan 8.360 nan 0.000 0.429 76 H N 1.134 120.176 119.070 -0.047 0.000 2.652 76 H HA 0.373 4.929 4.556 -0.000 0.000 0.349 76 H C -0.833 174.468 175.328 -0.044 0.000 1.099 76 H CA 0.031 56.063 56.048 -0.028 0.000 1.417 76 H CB 1.203 30.972 29.762 0.011 0.000 1.457 76 H HN 0.285 nan 8.280 nan 0.000 0.568 77 V N 9.492 129.039 119.914 -0.611 0.000 2.250 77 V HA 0.156 4.275 4.120 -0.000 0.000 0.268 77 V C -1.633 174.055 176.094 -0.676 0.000 1.043 77 V CA -1.126 60.861 62.300 -0.522 0.000 0.814 77 V CB 1.033 32.572 31.823 -0.473 0.000 1.072 77 V HN 0.843 nan 8.190 nan 0.000 0.451 78 P HA -0.170 nan 4.420 nan 0.000 0.217 78 P C 1.448 178.625 177.300 -0.205 0.000 1.150 78 P CA 1.221 64.134 63.100 -0.313 0.000 0.832 78 P CB 0.355 32.016 31.700 -0.064 0.000 0.787 79 E N 0.688 120.762 120.200 -0.210 0.000 2.265 79 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 79 E C 1.081 177.550 176.600 -0.218 0.000 0.996 79 E CA 1.149 57.447 56.400 -0.171 0.000 0.832 79 E CB -0.534 29.079 29.700 -0.144 0.000 0.756 79 E HN 0.200 nan 8.360 nan 0.000 0.491 80 K N 0.831 121.016 120.400 -0.357 0.000 2.358 80 K HA 0.151 4.470 4.320 -0.000 0.000 0.200 80 K C 0.006 176.453 176.600 -0.254 0.000 1.030 80 K CA -0.184 55.862 56.287 -0.402 0.000 1.097 80 K CB 0.538 32.475 32.500 -0.937 0.000 0.862 80 K HN 0.083 nan 8.250 nan 0.000 0.534 81 K N 0.877 121.160 120.400 -0.196 0.000 3.257 81 K HA -0.185 4.135 4.320 -0.000 0.000 0.270 81 K C 0.329 176.935 176.600 0.011 0.000 0.984 81 K CA 0.748 57.009 56.287 -0.044 0.000 0.739 81 K CB -1.561 30.950 32.500 0.018 0.000 1.351 81 K HN 0.491 nan 8.250 nan 0.000 0.463 82 G N 0.070 108.822 108.800 -0.079 0.000 2.682 82 G HA2 0.558 4.518 3.960 -0.000 0.000 0.303 82 G HA3 0.558 4.518 3.960 -0.000 0.000 0.303 82 G C -1.580 173.365 174.900 0.075 0.000 1.341 82 G CA -0.757 44.409 45.100 0.111 0.000 0.784 82 G HN 0.035 nan 8.290 nan 0.000 0.497 83 E N -0.089 120.179 120.200 0.114 0.000 2.288 83 E HA 0.421 4.770 4.350 -0.000 0.000 0.268 83 E C -0.753 175.788 176.600 -0.098 0.000 0.885 83 E CA -0.963 55.379 56.400 -0.096 0.000 0.767 83 E CB 2.790 32.180 29.700 -0.516 0.000 1.220 83 E HN 0.583 nan 8.360 nan 0.000 0.427 84 R N 2.375 122.794 120.500 -0.136 0.000 2.202 84 R HA 0.388 4.728 4.340 -0.000 0.000 0.334 84 R C -1.021 175.115 176.300 -0.274 0.000 1.036 84 R CA -0.226 55.809 56.100 -0.107 0.000 0.878 84 R CB 0.172 30.473 30.300 0.002 0.000 1.067 84 R HN 0.265 nan 8.270 nan 0.000 0.457 85 F N 1.725 121.672 119.950 -0.005 0.000 2.483 85 F HA 0.302 4.829 4.527 -0.000 0.000 0.329 85 F C 0.260 176.077 175.800 0.028 0.000 1.064 85 F CA -0.809 57.169 58.000 -0.036 0.000 0.986 85 F CB 1.579 40.502 39.000 -0.127 0.000 1.218 85 F HN 0.457 nan 8.300 nan 0.000 0.484 86 E N 1.386 121.729 120.200 0.239 0.000 2.145 86 E HA 0.672 5.021 4.350 -0.000 0.000 0.270 86 E C -1.456 175.248 176.600 0.174 0.000 0.906 86 E CA -0.519 55.991 56.400 0.183 0.000 0.761 86 E CB 1.248 31.025 29.700 0.129 0.000 1.116 86 E HN 0.684 nan 8.360 nan 0.000 0.408 87 A N 3.447 126.398 122.820 0.218 0.000 2.350 87 A HA 0.780 5.100 4.320 -0.000 0.000 0.324 87 A C -0.818 176.978 177.584 0.354 0.000 1.118 87 A CA -0.681 51.501 52.037 0.241 0.000 0.783 87 A CB 1.623 20.761 19.000 0.230 0.000 1.236 87 A HN 0.575 nan 8.150 nan 0.000 0.457 88 T N 2.531 117.305 114.554 0.366 0.000 2.965 88 T HA 0.625 4.975 4.350 -0.000 0.000 0.306 88 T C -1.270 173.663 174.700 0.388 0.000 0.991 88 T CA -0.160 62.127 62.100 0.312 0.000 1.001 88 T CB 0.314 69.286 68.868 0.173 0.000 0.984 88 T HN 0.949 nan 8.240 nan 0.000 0.446 89 Y N -0.586 119.770 120.300 0.094 0.000 2.677 89 Y HA 0.818 5.367 4.550 -0.000 0.000 0.334 89 Y C -1.062 174.843 175.900 0.009 0.000 1.196 89 Y CA -1.415 56.675 58.100 -0.017 0.000 1.059 89 Y CB 0.579 38.997 38.460 -0.070 0.000 1.315 89 Y HN 0.398 nan 8.280 nan 0.000 0.455 90 S N 0.650 116.333 115.700 -0.029 0.000 2.599 90 S HA 0.774 5.243 4.470 -0.000 0.000 0.294 90 S C -1.717 172.671 174.600 -0.353 0.000 1.094 90 S CA -0.725 57.395 58.200 -0.134 0.000 0.931 90 S CB 1.176 64.240 63.200 -0.226 0.000 1.093 90 S HN 0.489 nan 8.310 nan 0.000 0.488 91 F N 1.769 121.454 119.950 -0.442 0.000 2.427 91 F HA 0.455 4.982 4.527 -0.000 0.000 0.348 91 F C -0.855 174.588 175.800 -0.595 0.000 1.125 91 F CA -0.675 57.069 58.000 -0.427 0.000 0.989 91 F CB 0.925 39.711 39.000 -0.356 0.000 1.165 91 F HN 0.465 nan 8.300 nan 0.000 0.442 92 Y N 2.950 123.150 120.300 -0.166 0.000 2.330 92 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 92 Y C -0.452 175.321 175.900 -0.212 0.000 1.036 92 Y CA -0.853 57.214 58.100 -0.056 0.000 1.125 92 Y CB 0.956 39.379 38.460 -0.062 0.000 1.194 92 Y HN 0.453 nan 8.280 nan 0.000 0.469 93 F N 2.166 122.283 119.950 0.278 0.000 2.627 93 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 93 F C 1.115 177.118 175.800 0.339 0.000 1.378 93 F CA -0.425 57.768 58.000 0.322 0.000 1.134 93 F CB 0.309 39.556 39.000 0.412 0.000 1.229 93 F HN 0.830 nan 8.300 nan 0.000 0.537 94 G N 0.960 109.960 108.800 0.333 0.000 2.652 94 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.318 94 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.318 94 G C 0.935 175.930 174.900 0.159 0.000 1.295 94 G CA 0.901 46.117 45.100 0.194 0.000 0.999 94 G HN 0.364 nan 8.290 nan 0.000 0.548 95 D N -0.126 120.279 120.400 0.008 0.000 2.347 95 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 95 D C 2.097 178.377 176.300 -0.034 0.000 0.976 95 D CA 0.960 54.930 54.000 -0.050 0.000 0.884 95 D CB -0.154 40.556 40.800 -0.150 0.000 0.915 95 D HN 0.483 nan 8.370 nan 0.000 0.526 96 Y N 0.859 121.251 120.300 0.154 0.000 2.274 96 Y HA 0.073 4.623 4.550 -0.000 0.000 0.290 96 Y C 2.024 178.021 175.900 0.162 0.000 1.145 96 Y CA 0.940 59.100 58.100 0.100 0.000 1.203 96 Y CB -0.263 38.254 38.460 0.095 0.000 0.984 96 Y HN 0.046 nan 8.280 nan 0.000 0.533 97 G N -1.046 108.031 108.800 0.461 0.000 2.297 97 G HA2 0.018 3.977 3.960 -0.000 0.000 0.209 97 G HA3 0.018 3.977 3.960 -0.000 0.000 0.209 97 G C -1.169 174.068 174.900 0.562 0.000 1.267 97 G CA -0.456 44.917 45.100 0.455 0.000 1.127 97 G HN 0.592 nan 8.290 nan 0.000 0.498 98 H N -0.986 118.250 119.070 0.278 0.000 3.008 98 H HA 0.762 5.318 4.556 -0.000 0.000 0.354 98 H C -1.739 173.418 175.328 -0.285 0.000 1.252 98 H CA -0.950 55.051 56.048 -0.079 0.000 1.117 98 H CB 1.490 31.011 29.762 -0.401 0.000 1.857 98 H HN 0.697 nan 8.280 nan 0.000 0.547 99 L N 1.661 122.627 121.223 -0.429 0.000 2.346 99 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 99 L C -0.214 176.616 176.870 -0.067 0.000 1.006 99 L CA -0.717 53.844 54.840 -0.464 0.000 0.817 99 L CB 2.174 43.748 42.059 -0.809 0.000 1.272 99 L HN 0.582 nan 8.230 nan 0.000 0.421 100 S N 1.644 117.331 115.700 -0.022 0.000 2.501 100 S HA 0.774 5.244 4.470 -0.000 0.000 0.301 100 S C -0.543 174.094 174.600 0.062 0.000 1.096 100 S CA -0.675 57.577 58.200 0.086 0.000 1.063 100 S CB 2.198 65.478 63.200 0.135 0.000 1.042 100 S HN 0.434 nan 8.310 nan 0.000 0.494 101 V N 0.720 120.665 119.914 0.051 0.000 3.102 101 V HA 0.802 4.921 4.120 -0.000 0.000 0.312 101 V C -1.254 174.890 176.094 0.084 0.000 1.135 101 V CA -0.762 61.563 62.300 0.041 0.000 1.022 101 V CB 1.928 33.739 31.823 -0.019 0.000 1.056 101 V HN 0.866 nan 8.190 nan 0.000 0.436 102 Q N 0.290 120.160 119.800 0.117 0.000 2.281 102 Q HA 0.663 5.003 4.340 -0.000 0.000 0.263 102 Q C -0.518 175.580 176.000 0.163 0.000 0.989 102 Q CA 0.286 56.182 55.803 0.155 0.000 0.852 102 Q CB 1.897 30.708 28.738 0.122 0.000 1.337 102 Q HN 1.791 nan 8.270 nan 0.000 0.418 103 G N 2.835 111.756 108.800 0.202 0.000 2.351 103 G HA2 0.213 4.172 3.960 -0.000 0.000 0.279 103 G HA3 0.213 4.172 3.960 -0.000 0.000 0.279 103 G C -3.263 171.766 174.900 0.215 0.000 1.297 103 G CA -0.656 44.554 45.100 0.184 0.000 0.886 103 G HN 0.425 nan 8.290 nan 0.000 0.493 104 P HA 0.432 nan 4.420 nan 0.000 0.290 104 P C -1.830 175.589 177.300 0.199 0.000 1.276 104 P CA -0.186 63.014 63.100 0.168 0.000 0.808 104 P CB 1.391 33.150 31.700 0.098 0.000 0.966 105 Y N 4.261 124.609 120.300 0.080 0.000 2.426 105 Y HA 0.435 4.985 4.550 -0.000 0.000 0.325 105 Y C -1.185 174.714 175.900 -0.001 0.000 0.989 105 Y CA -0.797 57.334 58.100 0.051 0.000 1.284 105 Y CB 0.717 39.210 38.460 0.054 0.000 1.104 105 Y HN 0.173 nan 8.280 nan 0.000 0.481 106 L N 5.878 126.965 121.223 -0.226 0.000 2.298 106 L HA 0.321 4.660 4.340 -0.000 0.000 0.284 106 L C 1.273 177.788 176.870 -0.592 0.000 1.013 106 L CA -0.430 54.138 54.840 -0.454 0.000 0.824 106 L CB 1.893 43.486 42.059 -0.777 0.000 1.221 106 L HN 0.733 nan 8.230 nan 0.000 0.418 107 T N -1.623 112.667 114.554 -0.440 0.000 2.962 107 T HA -0.196 4.153 4.350 -0.000 0.000 0.270 107 T C 1.250 175.684 174.700 -0.444 0.000 1.088 107 T CA 1.270 62.985 62.100 -0.642 0.000 1.127 107 T CB -0.375 67.950 68.868 -0.904 0.000 0.883 107 T HN 0.663 nan 8.240 nan 0.000 0.493 108 Y N 1.549 121.712 120.300 -0.228 0.000 2.458 108 Y HA 0.539 5.089 4.550 -0.000 0.000 0.256 108 Y C 0.366 176.203 175.900 -0.105 0.000 1.159 108 Y CA -0.998 57.020 58.100 -0.136 0.000 1.261 108 Y CB -0.060 38.335 38.460 -0.109 0.000 1.119 108 Y HN 0.564 nan 8.280 nan 0.000 0.524 109 E N -0.981 118.992 120.200 -0.380 0.000 2.401 109 E HA 0.210 4.559 4.350 -0.000 0.000 0.280 109 E C -1.744 174.687 176.600 -0.281 0.000 1.039 109 E CA -1.037 55.235 56.400 -0.214 0.000 0.814 109 E CB 0.777 30.430 29.700 -0.077 0.000 1.275 109 E HN -0.068 nan 8.360 nan 0.000 0.448 110 D N 1.117 121.403 120.400 -0.190 0.000 2.378 110 D HA 0.322 4.962 4.640 -0.000 0.000 0.238 110 D C -0.095 176.073 176.300 -0.220 0.000 1.180 110 D CA 0.476 54.338 54.000 -0.229 0.000 0.895 110 D CB 1.119 41.803 40.800 -0.193 0.000 1.192 110 D HN 0.554 nan 8.370 nan 0.000 0.438 111 S N -0.667 114.866 115.700 -0.278 0.000 2.638 111 S HA 0.719 5.189 4.470 -0.000 0.000 0.274 111 S C -1.291 173.127 174.600 -0.304 0.000 1.157 111 S CA -0.996 57.100 58.200 -0.173 0.000 0.826 111 S CB 0.949 64.079 63.200 -0.118 0.000 1.139 111 S HN 0.244 nan 8.310 nan 0.000 0.474 112 F N 0.580 120.511 119.950 -0.032 0.000 2.482 112 F HA 0.679 5.206 4.527 -0.000 0.000 0.331 112 F C -0.650 175.158 175.800 0.014 0.000 1.115 112 F CA -0.708 57.284 58.000 -0.014 0.000 0.955 112 F CB 1.657 40.650 39.000 -0.012 0.000 1.136 112 F HN 0.420 nan 8.300 nan 0.000 0.452 113 L N 2.776 124.104 121.223 0.174 0.000 2.334 113 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 113 L C 0.080 177.027 176.870 0.129 0.000 1.020 113 L CA -0.846 54.081 54.840 0.146 0.000 0.812 113 L CB 1.400 43.542 42.059 0.139 0.000 1.264 113 L HN 0.660 nan 8.230 nan 0.000 0.439 114 A N 2.349 125.239 122.820 0.117 0.000 2.409 114 A HA 0.536 4.856 4.320 -0.000 0.000 0.262 114 A C -0.055 177.585 177.584 0.093 0.000 1.113 114 A CA -0.285 51.814 52.037 0.104 0.000 0.790 114 A CB -0.353 18.705 19.000 0.096 0.000 1.046 114 A HN 0.636 nan 8.150 nan 0.000 0.496 115 I N 3.441 124.070 120.570 0.099 0.000 2.347 115 I HA 0.050 4.219 4.170 -0.000 0.000 0.294 115 I C 1.563 177.734 176.117 0.090 0.000 1.090 115 I CA 0.158 61.515 61.300 0.094 0.000 1.314 115 I CB 0.785 38.849 38.000 0.107 0.000 1.423 115 I HN 0.895 nan 8.210 nan 0.000 0.503 116 T N 1.555 116.152 114.554 0.072 0.000 3.054 116 T HA 0.355 4.704 4.350 -0.000 0.000 0.259 116 T C 0.807 175.541 174.700 0.057 0.000 1.092 116 T CA 0.277 62.419 62.100 0.070 0.000 1.121 116 T CB 0.364 69.275 68.868 0.072 0.000 0.912 116 T HN 0.799 nan 8.240 nan 0.000 0.489 117 G N -1.345 107.473 108.800 0.030 0.000 2.336 117 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 117 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 117 G C -0.726 174.113 174.900 -0.101 0.000 1.375 117 G CA -0.368 44.732 45.100 0.000 0.000 0.885 117 G HN 0.696 nan 8.290 nan 0.000 0.599 118 G N -1.597 107.119 108.800 -0.139 0.000 2.749 118 G HA2 1.091 5.051 3.960 -0.000 0.000 0.300 118 G HA3 1.091 5.051 3.960 -0.000 0.000 0.300 118 G C -0.761 173.986 174.900 -0.255 0.000 1.352 118 G CA 0.455 45.350 45.100 -0.341 0.000 0.789 118 G HN 2.140 nan 8.290 nan 0.000 0.509 119 A N -2.284 120.371 122.820 -0.276 0.000 2.569 119 A HA 1.034 5.354 4.320 -0.000 0.000 0.290 119 A C 0.707 178.336 177.584 0.075 0.000 1.136 119 A CA 0.566 52.581 52.037 -0.036 0.000 0.710 119 A CB 1.041 20.092 19.000 0.085 0.000 1.303 119 A HN 2.736 nan 8.150 nan 0.000 0.413 120 G N -0.083 108.758 108.800 0.069 0.000 2.531 120 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.274 120 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.274 120 G C 1.142 176.004 174.900 -0.064 0.000 1.159 120 G CA 1.206 46.332 45.100 0.044 0.000 0.969 120 G HN 2.225 nan 8.290 nan 0.000 0.554 121 I N -1.719 118.735 120.570 -0.194 0.000 2.916 121 I HA 0.259 4.429 4.170 -0.000 0.000 0.267 121 I C 2.011 177.796 176.117 -0.552 0.000 1.263 121 I CA 1.707 62.760 61.300 -0.412 0.000 1.471 121 I CB -0.319 37.339 38.000 -0.570 0.000 1.089 121 I HN 0.213 nan 8.210 nan 0.000 0.468 122 F N 1.523 121.374 119.950 -0.164 0.000 2.693 122 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 122 F C 1.282 176.984 175.800 -0.163 0.000 1.097 122 F CA -0.451 57.419 58.000 -0.217 0.000 1.330 122 F CB -0.438 38.374 39.000 -0.314 0.000 1.067 122 F HN 0.064 nan 8.300 nan 0.000 0.565 123 E N 1.278 121.477 120.200 -0.001 0.000 2.465 123 E HA 0.095 4.444 4.350 -0.000 0.000 0.260 123 E C 1.292 177.898 176.600 0.011 0.000 0.980 123 E CA 1.047 57.446 56.400 -0.001 0.000 0.927 123 E CB 0.602 30.299 29.700 -0.006 0.000 0.934 123 E HN 0.568 nan 8.360 nan 0.000 0.459 124 G N 2.877 111.694 108.800 0.029 0.000 2.148 124 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 124 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 124 G C 0.359 175.336 174.900 0.129 0.000 0.981 124 G CA 0.356 45.497 45.100 0.068 0.000 0.670 124 G HN 0.866 nan 8.290 nan 0.000 0.528 125 A N -0.097 122.773 122.820 0.084 0.000 2.450 125 A HA 0.696 5.015 4.320 -0.000 0.000 0.255 125 A C 0.021 177.702 177.584 0.162 0.000 1.096 125 A CA 0.696 52.774 52.037 0.068 0.000 0.778 125 A CB 0.101 19.104 19.000 0.004 0.000 1.031 125 A HN 1.819 nan 8.150 nan 0.000 0.494 126 Y N 0.021 120.327 120.300 0.010 0.000 2.669 126 Y HA 0.842 5.391 4.550 -0.000 0.000 0.335 126 Y C 0.397 176.324 175.900 0.045 0.000 1.116 126 Y CA -0.577 57.536 58.100 0.022 0.000 1.081 126 Y CB 0.738 39.207 38.460 0.016 0.000 1.297 126 Y HN 1.763 nan 8.280 nan 0.000 0.484 127 G N 0.862 109.745 108.800 0.139 0.000 2.306 127 G HA2 0.301 4.261 3.960 -0.000 0.000 0.262 127 G HA3 0.301 4.261 3.960 -0.000 0.000 0.262 127 G C -1.937 173.034 174.900 0.119 0.000 1.263 127 G CA -0.427 44.715 45.100 0.070 0.000 1.088 127 G HN 1.220 nan 8.290 nan 0.000 0.489 128 Q N -1.670 118.217 119.800 0.145 0.000 2.484 128 Q HA 0.803 5.142 4.340 -0.000 0.000 0.285 128 Q C -1.528 174.607 176.000 0.226 0.000 1.097 128 Q CA -1.157 54.757 55.803 0.186 0.000 0.802 128 Q CB 2.915 31.764 28.738 0.185 0.000 1.444 128 Q HN 1.578 nan 8.270 nan 0.000 0.429 129 V N 0.897 120.874 119.914 0.106 0.000 2.588 129 V HA 0.462 4.581 4.120 -0.000 0.000 0.304 129 V C -1.205 174.790 176.094 -0.166 0.000 1.042 129 V CA -0.709 61.457 62.300 -0.223 0.000 0.877 129 V CB 1.890 33.176 31.823 -0.893 0.000 0.996 129 V HN 0.830 nan 8.190 nan 0.000 0.425 130 K N 6.201 126.426 120.400 -0.291 0.000 2.234 130 K HA 0.489 4.809 4.320 -0.000 0.000 0.282 130 K C -1.029 175.256 176.600 -0.524 0.000 1.039 130 K CA -0.508 55.366 56.287 -0.689 0.000 0.928 130 K CB 1.136 33.306 32.500 -0.550 0.000 1.039 130 K HN 0.763 nan 8.250 nan 0.000 0.470 131 L N 5.101 126.010 121.223 -0.525 0.000 2.298 131 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 131 L C -1.100 175.481 176.870 -0.481 0.000 1.013 131 L CA -0.517 53.984 54.840 -0.564 0.000 0.824 131 L CB 1.321 43.131 42.059 -0.415 0.000 1.221 131 L HN 0.747 nan 8.230 nan 0.000 0.418 132 Q N 4.511 124.056 119.800 -0.426 0.000 2.340 132 Q HA 0.261 4.601 4.340 -0.000 0.000 0.259 132 Q C -0.822 175.056 176.000 -0.203 0.000 0.964 132 Q CA -0.720 54.944 55.803 -0.231 0.000 0.900 132 Q CB 1.790 30.501 28.738 -0.046 0.000 1.228 132 Q HN 0.510 nan 8.270 nan 0.000 0.449 133 Q N 3.726 123.417 119.800 -0.181 0.000 2.815 133 Q HA 0.062 4.402 4.340 -0.000 0.000 0.235 133 Q C 0.819 176.813 176.000 -0.011 0.000 1.354 133 Q CA 0.181 55.919 55.803 -0.109 0.000 0.953 133 Q CB 0.094 28.746 28.738 -0.143 0.000 1.613 133 Q HN 0.725 nan 8.270 nan 0.000 0.572 134 L N -0.576 120.661 121.223 0.023 0.000 1.988 134 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 134 L C 0.808 177.717 176.870 0.065 0.000 1.071 134 L CA 0.923 55.793 54.840 0.050 0.000 0.744 134 L CB -0.191 41.922 42.059 0.089 0.000 0.893 134 L HN 0.069 nan 8.230 nan 0.000 0.433 135 V N -0.322 119.643 119.914 0.085 0.000 2.380 135 V HA 0.201 4.321 4.120 -0.000 0.000 0.268 135 V C -0.815 175.341 176.094 0.103 0.000 1.008 135 V CA -0.727 61.623 62.300 0.085 0.000 0.823 135 V CB 0.728 32.584 31.823 0.056 0.000 1.053 135 V HN 0.118 nan 8.190 nan 0.000 0.446 136 Y N 7.993 128.313 120.300 0.034 0.000 2.526 136 Y HA 0.392 4.942 4.550 -0.000 0.000 0.330 136 Y C -0.970 174.973 175.900 0.071 0.000 1.156 136 Y CA -1.203 56.927 58.100 0.050 0.000 1.419 136 Y CB 1.397 39.888 38.460 0.051 0.000 1.250 136 Y HN 0.476 nan 8.280 nan 0.000 0.540 137 P HA 0.075 nan 4.420 nan 0.000 0.275 137 P C 0.635 177.784 177.300 -0.252 0.000 1.310 137 P CA 0.506 63.081 63.100 -0.875 0.000 0.904 137 P CB 0.283 31.351 31.700 -1.053 0.000 1.381 138 T N -3.246 111.237 114.554 -0.119 0.000 3.067 138 T HA 0.185 4.535 4.350 -0.000 0.000 0.257 138 T C 0.741 175.477 174.700 0.060 0.000 1.105 138 T CA 0.301 62.389 62.100 -0.021 0.000 1.104 138 T CB -0.010 68.849 68.868 -0.014 0.000 0.925 138 T HN 0.002 nan 8.240 nan 0.000 0.498 139 K N 0.969 121.419 120.400 0.083 0.000 2.613 139 K HA 0.569 4.889 4.320 -0.000 0.000 0.248 139 K C -1.900 174.805 176.600 0.176 0.000 0.959 139 K CA -0.638 55.742 56.287 0.156 0.000 0.855 139 K CB 1.843 34.421 32.500 0.130 0.000 1.143 139 K HN 0.030 nan 8.250 nan 0.000 0.437 140 L N 2.740 124.099 121.223 0.227 0.000 2.354 140 L HA 0.577 4.916 4.340 -0.000 0.000 0.269 140 L C -0.973 175.977 176.870 0.134 0.000 1.005 140 L CA -0.676 54.225 54.840 0.101 0.000 0.819 140 L CB 1.208 43.270 42.059 0.005 0.000 1.311 140 L HN 0.461 nan 8.230 nan 0.000 0.423 141 F N 2.059 121.840 119.950 -0.280 0.000 2.518 141 F HA 0.649 5.176 4.527 -0.000 0.000 0.323 141 F C -1.379 174.140 175.800 -0.467 0.000 1.129 141 F CA -0.644 57.130 58.000 -0.375 0.000 0.920 141 F CB 1.095 39.855 39.000 -0.399 0.000 1.160 141 F HN 0.280 nan 8.300 nan 0.000 0.440 142 Y N 2.663 122.432 120.300 -0.884 0.000 2.409 142 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 142 Y C -0.158 175.123 175.900 -1.032 0.000 0.973 142 Y CA -0.967 56.649 58.100 -0.806 0.000 1.064 142 Y CB 2.423 40.544 38.460 -0.564 0.000 1.207 142 Y HN 0.459 nan 8.280 nan 0.000 0.452 143 T N 4.202 118.339 114.554 -0.695 0.000 2.864 143 T HA 0.392 4.742 4.350 -0.000 0.000 0.310 143 T C -0.901 173.337 174.700 -0.771 0.000 1.040 143 T CA -0.652 61.051 62.100 -0.660 0.000 0.977 143 T CB -0.268 68.263 68.868 -0.563 0.000 0.976 143 T HN 0.235 nan 8.240 nan 0.000 0.459 144 F N 2.581 122.199 119.950 -0.553 0.000 2.445 144 F HA 0.294 4.821 4.527 -0.000 0.000 0.359 144 F C 0.253 175.739 175.800 -0.523 0.000 1.101 144 F CA -0.752 56.978 58.000 -0.449 0.000 1.177 144 F CB 0.410 39.174 39.000 -0.393 0.000 1.110 144 F HN 0.557 nan 8.300 nan 0.000 0.522 145 Y N 4.683 125.009 120.300 0.044 0.000 2.821 145 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 145 Y C -0.064 175.811 175.900 -0.041 0.000 1.251 145 Y CA -0.531 57.573 58.100 0.006 0.000 1.494 145 Y CB -0.273 38.193 38.460 0.011 0.000 1.493 145 Y HN 0.348 nan 8.280 nan 0.000 0.496 146 L N 3.739 124.964 121.223 0.002 0.000 2.361 146 L HA 0.268 4.608 4.340 -0.000 0.000 0.278 146 L C 0.020 176.789 176.870 -0.168 0.000 1.113 146 L CA 0.067 54.860 54.840 -0.079 0.000 0.849 146 L CB 0.502 42.515 42.059 -0.075 0.000 1.155 146 L HN 0.414 nan 8.230 nan 0.000 0.452 147 K N 1.417 121.599 120.400 -0.363 0.000 2.281 147 K HA 0.654 4.974 4.320 -0.000 0.000 0.242 147 K C 0.695 177.015 176.600 -0.467 0.000 0.971 147 K CA -0.238 55.717 56.287 -0.553 0.000 0.834 147 K CB 1.848 33.718 32.500 -1.050 0.000 1.181 147 K HN 0.660 nan 8.250 nan 0.000 0.435 148 G N 0.649 109.347 108.800 -0.171 0.000 2.176 148 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 148 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 148 G C 0.037 174.957 174.900 0.035 0.000 0.979 148 G CA -0.243 44.921 45.100 0.107 0.000 0.641 148 G HN 0.367 nan 8.290 nan 0.000 0.530 149 L N 0.308 121.508 121.223 -0.039 0.000 2.485 149 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 149 L C 2.009 178.846 176.870 -0.055 0.000 1.207 149 L CA 0.275 55.076 54.840 -0.066 0.000 0.855 149 L CB 0.720 42.709 42.059 -0.116 0.000 1.114 149 L HN 0.228 nan 8.230 nan 0.000 0.485 150 A N 3.150 125.931 122.820 -0.065 0.000 2.016 150 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 150 A C 0.792 178.338 177.584 -0.062 0.000 1.162 150 A CA 0.811 52.818 52.037 -0.051 0.000 0.662 150 A CB -0.143 18.828 19.000 -0.048 0.000 0.812 150 A HN 0.836 nan 8.150 nan 0.000 0.450 151 N N -0.294 118.351 118.700 -0.092 0.000 2.455 151 N HA 0.217 4.957 4.740 -0.000 0.000 0.278 151 N C -1.871 173.571 175.510 -0.114 0.000 1.291 151 N CA -0.692 52.303 53.050 -0.092 0.000 0.780 151 N CB 0.912 39.343 38.487 -0.092 0.000 1.520 151 N HN -0.017 nan 8.380 nan 0.000 0.486 152 D N 1.130 121.473 120.400 -0.095 0.000 2.533 152 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 152 D C 0.387 176.597 176.300 -0.150 0.000 1.137 152 D CA 0.495 54.434 54.000 -0.102 0.000 0.867 152 D CB 0.509 41.264 40.800 -0.074 0.000 1.170 152 D HN 0.254 nan 8.370 nan 0.000 0.474 153 L N 4.420 125.538 121.223 -0.175 0.000 2.514 153 L HA 0.061 4.401 4.340 -0.000 0.000 0.280 153 L C -1.581 175.165 176.870 -0.207 0.000 1.223 153 L CA -1.266 53.427 54.840 -0.245 0.000 0.864 153 L CB -0.204 41.723 42.059 -0.220 0.000 1.118 153 L HN 0.248 nan 8.230 nan 0.000 0.494 154 P HA -0.050 nan 4.420 nan 0.000 0.268 154 P C 0.517 177.739 177.300 -0.130 0.000 1.204 154 P CA -0.340 62.648 63.100 -0.187 0.000 0.768 154 P CB 0.826 32.366 31.700 -0.266 0.000 0.842 155 L N 4.025 125.214 121.223 -0.057 0.000 2.081 155 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 155 L C 2.193 179.062 176.870 -0.003 0.000 1.080 155 L CA 2.107 56.933 54.840 -0.024 0.000 0.754 155 L CB -1.158 40.900 42.059 -0.001 0.000 0.893 155 L HN 0.540 nan 8.230 nan 0.000 0.433 156 E N -0.954 119.257 120.200 0.018 0.000 2.333 156 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 156 E C 1.782 178.415 176.600 0.055 0.000 1.007 156 E CA 1.356 57.794 56.400 0.062 0.000 0.845 156 E CB -0.462 29.313 29.700 0.126 0.000 0.766 156 E HN 0.625 nan 8.360 nan 0.000 0.507 157 L N 0.939 122.146 121.223 -0.027 0.000 2.585 157 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 157 L C 1.612 178.485 176.870 0.005 0.000 1.113 157 L CA 0.919 55.748 54.840 -0.019 0.000 0.876 157 L CB 0.305 42.258 42.059 -0.177 0.000 1.072 157 L HN 0.279 nan 8.230 nan 0.000 0.468 158 T N -3.722 110.829 114.554 -0.004 0.000 3.182 158 T HA 0.235 4.585 4.350 -0.000 0.000 0.277 158 T C 0.917 175.638 174.700 0.033 0.000 1.013 158 T CA -0.168 61.934 62.100 0.004 0.000 0.900 158 T CB 0.170 69.020 68.868 -0.030 0.000 1.098 158 T HN 0.110 nan 8.240 nan 0.000 0.543 159 G N 1.404 110.237 108.800 0.055 0.000 2.484 159 G HA2 0.331 4.291 3.960 -0.000 0.000 0.235 159 G HA3 0.331 4.291 3.960 -0.000 0.000 0.235 159 G C 0.097 175.044 174.900 0.079 0.000 1.282 159 G CA -0.367 44.771 45.100 0.064 0.000 0.857 159 G HN 0.330 nan 8.290 nan 0.000 0.571 160 T N 4.491 119.085 114.554 0.068 0.000 2.750 160 T HA 0.155 4.505 4.350 -0.000 0.000 0.277 160 T C -1.704 173.060 174.700 0.107 0.000 0.996 160 T CA -0.123 62.022 62.100 0.075 0.000 1.195 160 T CB 0.360 69.262 68.868 0.056 0.000 0.963 160 T HN 0.343 nan 8.240 nan 0.000 0.516 161 P HA 0.185 nan 4.420 nan 0.000 0.269 161 P C -0.477 176.919 177.300 0.162 0.000 1.215 161 P CA -0.544 62.682 63.100 0.210 0.000 0.780 161 P CB 0.442 32.319 31.700 0.295 0.000 0.898 162 V N 4.383 124.418 119.914 0.201 0.000 2.488 162 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 162 V C -1.924 174.188 176.094 0.031 0.000 1.046 162 V CA -1.437 60.925 62.300 0.103 0.000 0.986 162 V CB 0.392 32.258 31.823 0.071 0.000 0.989 162 V HN 0.572 nan 8.190 nan 0.000 0.475 163 P HA 0.151 nan 4.420 nan 0.000 0.268 163 P C -2.439 174.725 177.300 -0.226 0.000 1.204 163 P CA -0.960 62.041 63.100 -0.165 0.000 0.768 163 P CB -0.224 31.426 31.700 -0.084 0.000 0.842 164 P HA 0.042 nan 4.420 nan 0.000 0.264 164 P C -0.561 176.668 177.300 -0.118 0.000 1.193 164 P CA 0.399 63.317 63.100 -0.302 0.000 0.763 164 P CB 0.484 31.906 31.700 -0.463 0.000 0.810 165 S N 1.502 117.171 115.700 -0.053 0.000 2.588 165 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 165 S C 0.783 175.371 174.600 -0.020 0.000 1.157 165 S CA -0.929 57.249 58.200 -0.036 0.000 0.824 165 S CB 1.669 64.843 63.200 -0.044 0.000 1.126 165 S HN 0.220 nan 8.310 nan 0.000 0.464 166 K N 0.364 120.757 120.400 -0.012 0.000 2.160 166 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 166 K C 0.189 176.777 176.600 -0.020 0.000 1.047 166 K CA 1.712 57.997 56.287 -0.004 0.000 0.930 166 K CB -0.366 32.134 32.500 0.001 0.000 0.720 166 K HN 0.641 nan 8.250 nan 0.000 0.450 167 D N 0.942 121.320 120.400 -0.037 0.000 2.340 167 D HA 0.024 4.663 4.640 -0.000 0.000 0.217 167 D C 0.641 176.890 176.300 -0.085 0.000 1.081 167 D CA -0.110 53.859 54.000 -0.052 0.000 0.842 167 D CB -0.198 40.576 40.800 -0.044 0.000 0.934 167 D HN 0.245 nan 8.370 nan 0.000 0.511 168 I N -0.511 119.990 120.570 -0.115 0.000 2.872 168 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 168 I C 0.117 176.104 176.117 -0.217 0.000 1.216 168 I CA 0.369 61.547 61.300 -0.202 0.000 1.424 168 I CB 0.610 38.403 38.000 -0.345 0.000 1.351 168 I HN -0.301 nan 8.210 nan 0.000 0.592 169 E N 5.040 125.092 120.200 -0.248 0.000 2.356 169 E HA 0.475 4.824 4.350 -0.000 0.000 0.275 169 E C -2.589 173.820 176.600 -0.319 0.000 0.904 169 E CA -1.653 54.602 56.400 -0.241 0.000 0.757 169 E CB 1.664 31.267 29.700 -0.161 0.000 1.232 169 E HN 0.532 nan 8.360 nan 0.000 0.442 170 P HA 0.116 nan 4.420 nan 0.000 0.271 170 P C -0.595 176.526 177.300 -0.297 0.000 1.233 170 P CA -0.332 62.463 63.100 -0.509 0.000 0.789 170 P CB 0.382 31.446 31.700 -1.061 0.000 0.951 171 A N 2.840 125.530 122.820 -0.216 0.000 2.488 171 A HA 0.226 4.546 4.320 -0.000 0.000 0.249 171 A C -1.190 176.335 177.584 -0.098 0.000 1.083 171 A CA -0.853 51.114 52.037 -0.117 0.000 0.768 171 A CB -1.057 17.906 19.000 -0.061 0.000 1.017 171 A HN 0.381 nan 8.150 nan 0.000 0.496 172 P HA -0.222 nan 4.420 nan 0.000 0.218 172 P C 0.857 178.138 177.300 -0.031 0.000 1.154 172 P CA 1.834 64.903 63.100 -0.051 0.000 0.872 172 P CB 0.186 31.863 31.700 -0.038 0.000 0.790 173 E N -0.736 119.451 120.200 -0.022 0.000 2.153 173 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 173 E C 2.085 178.686 176.600 0.000 0.000 0.988 173 E CA 1.458 57.854 56.400 -0.007 0.000 0.811 173 E CB -1.021 28.679 29.700 0.000 0.000 0.746 173 E HN 0.219 nan 8.360 nan 0.000 0.466 174 A N 1.068 123.892 122.820 0.005 0.000 1.872 174 A HA -0.155 4.164 4.320 -0.000 0.000 0.214 174 A C 2.092 179.744 177.584 0.113 0.000 1.187 174 A CA 1.733 53.811 52.037 0.068 0.000 0.614 174 A CB -0.387 18.670 19.000 0.095 0.000 0.826 174 A HN 0.141 nan 8.150 nan 0.000 0.442 175 K N 0.544 120.968 120.400 0.040 0.000 2.057 175 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 175 K C 1.682 178.309 176.600 0.044 0.000 1.049 175 K CA 1.791 58.117 56.287 0.064 0.000 0.931 175 K CB -0.523 31.964 32.500 -0.022 0.000 0.714 175 K HN 0.285 nan 8.250 nan 0.000 0.440 176 A N 0.500 123.328 122.820 0.013 0.000 2.235 176 A HA 0.175 4.495 4.320 -0.000 0.000 0.208 176 A C 0.719 178.304 177.584 0.001 0.000 1.172 176 A CA 0.721 52.763 52.037 0.008 0.000 0.786 176 A CB -0.561 18.440 19.000 0.002 0.000 0.804 176 A HN 0.469 nan 8.150 nan 0.000 0.479 177 L N -1.153 120.055 121.223 -0.025 0.000 4.001 177 L HA -0.242 4.098 4.340 -0.000 0.000 0.413 177 L C -0.009 176.847 176.870 -0.024 0.000 1.185 177 L CA 0.200 54.994 54.840 -0.076 0.000 0.963 177 L CB -2.156 39.871 42.059 -0.055 0.000 1.976 177 L HN 0.509 nan 8.230 nan 0.000 0.939 178 E N 0.438 120.632 120.200 -0.009 0.000 2.415 178 E HA -0.009 4.340 4.350 -0.000 0.000 0.262 178 E C -1.181 175.425 176.600 0.010 0.000 1.038 178 E CA -1.263 55.141 56.400 0.008 0.000 0.921 178 E CB 0.511 30.216 29.700 0.008 0.000 0.950 178 E HN 0.053 nan 8.360 nan 0.000 0.438 179 P HA -0.183 nan 4.420 nan 0.000 0.221 179 P C 1.059 178.382 177.300 0.038 0.000 1.145 179 P CA 1.190 64.314 63.100 0.040 0.000 0.795 179 P CB 0.196 31.921 31.700 0.042 0.000 0.775 180 S N -1.923 113.795 115.700 0.030 0.000 2.478 180 S HA 0.090 4.560 4.470 -0.000 0.000 0.222 180 S C 1.866 176.489 174.600 0.037 0.000 1.008 180 S CA 0.724 58.944 58.200 0.034 0.000 0.928 180 S CB -1.088 62.129 63.200 0.027 0.000 0.781 180 S HN 0.182 nan 8.310 nan 0.000 0.518 181 G N 1.390 110.205 108.800 0.026 0.000 3.434 181 G HA2 0.467 4.427 3.960 -0.000 0.000 0.258 181 G HA3 0.467 4.427 3.960 -0.000 0.000 0.258 181 G C -0.010 174.900 174.900 0.018 0.000 1.128 181 G CA 0.300 45.418 45.100 0.031 0.000 0.792 181 G HN 0.900 nan 8.290 nan 0.000 0.539 182 V N -1.209 118.707 119.914 0.003 0.000 2.971 182 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 182 V C -0.084 176.058 176.094 0.081 0.000 1.130 182 V CA -1.668 60.607 62.300 -0.042 0.000 0.964 182 V CB 1.824 33.488 31.823 -0.265 0.000 1.029 182 V HN 0.308 nan 8.190 nan 0.000 0.427 183 I N 1.351 122.009 120.570 0.147 0.000 3.079 183 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 183 I C 0.827 177.068 176.117 0.207 0.000 1.094 183 I CA 0.116 61.535 61.300 0.199 0.000 1.295 183 I CB 1.317 39.489 38.000 0.287 0.000 1.443 183 I HN 0.861 nan 8.210 nan 0.000 0.607 184 S N 3.539 119.310 115.700 0.119 0.000 2.555 184 S HA -0.018 4.451 4.470 -0.000 0.000 0.293 184 S C 0.557 175.185 174.600 0.048 0.000 1.248 184 S CA 0.215 58.450 58.200 0.059 0.000 1.096 184 S CB -0.985 62.194 63.200 -0.035 0.000 0.881 184 S HN 0.884 nan 8.310 nan 0.000 0.498 185 N N 2.215 120.940 118.700 0.041 0.000 2.708 185 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 185 N C -0.305 175.167 175.510 -0.063 0.000 1.097 185 N CA 1.251 54.261 53.050 -0.066 0.000 0.710 185 N CB -2.287 36.159 38.487 -0.069 0.000 1.032 185 N HN 0.893 nan 8.380 nan 0.000 0.551 186 Y N -0.969 119.341 120.300 0.017 0.000 3.059 186 Y HA 0.011 4.560 4.550 -0.000 0.000 0.343 186 Y C 0.821 176.720 175.900 -0.001 0.000 1.273 186 Y CA -0.265 57.851 58.100 0.025 0.000 1.572 186 Y CB -0.086 38.383 38.460 0.016 0.000 1.228 186 Y HN 0.062 nan 8.280 nan 0.000 0.610 187 T N 5.795 120.386 114.554 0.062 0.000 2.919 187 T HA 0.146 4.495 4.350 -0.000 0.000 0.302 187 T C -0.090 174.585 174.700 -0.042 0.000 1.031 187 T CA -0.344 61.726 62.100 -0.050 0.000 1.127 187 T CB 0.324 69.195 68.868 0.004 0.000 0.952 187 T HN 0.832 nan 8.240 nan 0.000 0.540 188 N N 0.000 118.620 118.700 -0.133 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 188 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667