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 2ofb_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATL VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.629 176.600 0.049 0.000 0.988 3 K CA 0.000 56.313 56.287 0.043 0.000 0.838 3 K CB 0.000 32.520 32.500 0.033 0.000 1.064 4 c N 2.003 120.633 118.600 0.049 0.000 2.386 4 c HA 0.606 5.176 4.570 0.000 0.000 0.318 4 c C -0.620 173.487 174.090 0.028 0.000 1.128 4 c CA -0.371 55.993 56.329 0.058 0.000 1.438 4 c CB 0.328 42.873 42.510 0.058 0.000 1.987 4 c HN 0.551 nan 8.230 nan 0.000 0.426 5 S N 3.286 119.001 115.700 0.024 0.000 2.451 5 S HA 0.537 5.007 4.470 0.000 0.000 0.301 5 S C 0.802 175.385 174.600 -0.029 0.000 1.116 5 S CA -0.645 57.541 58.200 -0.024 0.000 1.093 5 S CB 0.696 63.884 63.200 -0.020 0.000 1.017 5 S HN 0.687 nan 8.310 nan 0.000 0.482 6 L N 3.232 124.333 121.223 -0.203 0.000 2.465 6 L HA 0.046 4.386 4.340 0.000 0.000 0.224 6 L C 1.100 177.922 176.870 -0.079 0.000 1.145 6 L CA 0.293 54.952 54.840 -0.302 0.000 0.834 6 L CB -0.755 40.733 42.059 -0.952 0.000 0.944 6 L HN 0.605 nan 8.230 nan 0.000 0.451 7 T N 1.071 115.557 114.554 -0.113 0.000 2.905 7 T HA 0.350 4.700 4.350 0.000 0.000 0.299 7 T C 0.597 175.270 174.700 -0.046 0.000 1.024 7 T CA 0.896 62.952 62.100 -0.073 0.000 1.151 7 T CB 0.462 69.290 68.868 -0.067 0.000 0.987 7 T HN 0.631 nan 8.240 nan 0.000 0.535 8 G N 2.713 111.468 108.800 -0.075 0.000 2.331 8 G HA2 0.072 4.032 3.960 0.000 0.000 0.402 8 G HA3 0.072 4.032 3.960 0.000 0.000 0.402 8 G C -1.574 173.199 174.900 -0.211 0.000 1.275 8 G CA -1.093 43.892 45.100 -0.192 0.000 1.003 8 G HN 0.665 nan 8.290 nan 0.000 0.500 9 K N -0.619 119.573 120.400 -0.346 0.000 2.182 9 K HA 0.624 4.944 4.320 0.000 0.000 0.262 9 K C -1.275 175.076 176.600 -0.416 0.000 0.957 9 K CA -0.393 55.753 56.287 -0.235 0.000 0.842 9 K CB 1.799 34.208 32.500 -0.152 0.000 1.099 9 K HN 0.463 nan 8.250 nan 0.000 0.438 10 W N 0.250 121.508 121.300 -0.070 0.000 2.936 10 W HA 0.359 5.019 4.660 -0.000 0.000 0.338 10 W C -0.455 176.114 176.519 0.084 0.000 1.121 10 W CA -0.500 56.859 57.345 0.025 0.000 1.209 10 W CB 2.083 31.557 29.460 0.023 0.000 1.420 10 W HN 0.316 nan 8.180 nan 0.000 0.516 11 T N 2.256 117.030 114.554 0.366 0.000 2.908 11 T HA 0.427 4.777 4.350 0.000 0.000 0.290 11 T C -0.399 174.389 174.700 0.147 0.000 1.034 11 T CA -0.753 61.467 62.100 0.201 0.000 1.010 11 T CB 1.366 70.288 68.868 0.091 0.000 1.068 11 T HN 0.449 nan 8.240 nan 0.000 0.481 12 N N 0.558 119.199 118.700 -0.099 0.000 2.619 12 N HA 0.268 5.008 4.740 0.000 0.000 0.294 12 N C 0.862 176.294 175.510 -0.130 0.000 1.279 12 N CA -1.025 51.819 53.050 -0.343 0.000 0.867 12 N CB 0.288 38.162 38.487 -1.020 0.000 1.329 12 N HN 0.499 nan 8.380 nan 0.000 0.557 13 N N -0.112 118.525 118.700 -0.104 0.000 2.443 13 N HA -0.115 4.625 4.740 0.000 0.000 0.184 13 N C 0.846 176.347 175.510 -0.015 0.000 1.037 13 N CA 0.889 53.933 53.050 -0.010 0.000 0.896 13 N CB -0.230 38.290 38.487 0.055 0.000 0.959 13 N HN 0.583 nan 8.380 nan 0.000 0.442 14 L N -0.818 120.382 121.223 -0.040 0.000 2.558 14 L HA 0.264 4.604 4.340 0.000 0.000 0.225 14 L C 1.455 178.323 176.870 -0.004 0.000 1.128 14 L CA 0.462 55.294 54.840 -0.014 0.000 0.868 14 L CB -0.176 41.881 42.059 -0.003 0.000 1.006 14 L HN 0.361 nan 8.230 nan 0.000 0.454 15 G N -0.661 108.132 108.800 -0.013 0.000 2.175 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 15 G C 0.354 175.253 174.900 -0.001 0.000 0.982 15 G CA 0.195 45.293 45.100 -0.003 0.000 0.641 15 G HN 0.298 nan 8.290 nan 0.000 0.527 16 S N 0.018 115.718 115.700 0.001 0.000 2.584 16 S HA 0.618 5.089 4.470 0.000 0.000 0.270 16 S C 0.445 175.008 174.600 -0.062 0.000 1.346 16 S CA 0.246 58.445 58.200 -0.001 0.000 1.018 16 S CB 1.072 64.326 63.200 0.090 0.000 0.899 16 S HN 0.430 nan 8.310 nan 0.000 0.542 17 I N 2.461 122.956 120.570 -0.125 0.000 2.545 17 I HA 0.469 4.639 4.170 0.000 0.000 0.292 17 I C -0.289 175.675 176.117 -0.255 0.000 1.040 17 I CA -0.540 60.700 61.300 -0.101 0.000 1.068 17 I CB 1.644 39.619 38.000 -0.042 0.000 1.251 17 I HN 0.603 nan 8.210 nan 0.000 0.424 18 M N 3.476 122.972 119.600 -0.174 0.000 2.572 18 M HA 0.694 5.174 4.480 0.000 0.000 0.299 18 M C -1.417 174.854 176.300 -0.049 0.000 1.205 18 M CA -0.393 54.779 55.300 -0.213 0.000 0.876 18 M CB 2.474 34.850 32.600 -0.374 0.000 1.728 18 M HN 0.297 nan 8.290 nan 0.000 0.458 19 T N 3.240 117.758 114.554 -0.060 0.000 2.840 19 T HA 0.643 4.993 4.350 0.000 0.000 0.287 19 T C -0.625 174.041 174.700 -0.058 0.000 0.991 19 T CA -0.437 61.642 62.100 -0.035 0.000 0.964 19 T CB 0.947 69.794 68.868 -0.034 0.000 0.954 19 T HN 0.587 nan 8.240 nan 0.000 0.438 20 I N 3.303 123.838 120.570 -0.059 0.000 2.404 20 I HA 0.457 4.627 4.170 0.000 0.000 0.293 20 I C 0.864 176.944 176.117 -0.063 0.000 0.992 20 I CA -0.933 60.305 61.300 -0.104 0.000 1.149 20 I CB 1.668 39.502 38.000 -0.276 0.000 1.315 20 I HN 0.404 nan 8.210 nan 0.000 0.446 21 R N 3.342 123.828 120.500 -0.022 0.000 2.650 21 R HA 0.607 4.947 4.340 0.000 0.000 0.232 21 R C 0.162 176.458 176.300 -0.006 0.000 1.247 21 R CA -0.764 55.329 56.100 -0.012 0.000 1.061 21 R CB 0.231 30.533 30.300 0.004 0.000 1.279 21 R HN 0.682 nan 8.270 nan 0.000 0.549 22 A N 0.929 123.751 122.820 0.004 0.000 2.511 22 A HA 0.185 4.505 4.320 0.000 0.000 0.242 22 A C -0.037 177.571 177.584 0.040 0.000 1.069 22 A CA -0.218 51.824 52.037 0.007 0.000 0.763 22 A CB 0.137 19.140 19.000 0.006 0.000 1.001 22 A HN 0.310 nan 8.150 nan 0.000 0.498 23 V N 4.804 124.737 119.914 0.031 0.000 2.461 23 V HA 0.166 4.286 4.120 0.000 0.000 0.275 23 V C 0.600 176.727 176.094 0.055 0.000 1.047 23 V CA -0.549 61.797 62.300 0.076 0.000 0.955 23 V CB 0.559 32.408 31.823 0.043 0.000 0.988 23 V HN 1.096 nan 8.190 nan 0.000 0.471 24 N N 3.639 122.375 118.700 0.061 0.000 2.418 24 N HA 0.110 4.850 4.740 0.000 0.000 0.283 24 N C 1.276 176.804 175.510 0.030 0.000 1.267 24 N CA -0.051 53.019 53.050 0.033 0.000 0.975 24 N CB 0.416 38.915 38.487 0.021 0.000 1.167 24 N HN 0.496 nan 8.380 nan 0.000 0.581 25 S N -1.502 114.209 115.700 0.018 0.000 2.481 25 S HA 0.019 4.489 4.470 0.000 0.000 0.231 25 S C 1.280 175.889 174.600 0.015 0.000 0.996 25 S CA 0.104 58.314 58.200 0.017 0.000 0.942 25 S CB -0.195 63.012 63.200 0.012 0.000 0.768 25 S HN 0.469 nan 8.310 nan 0.000 0.520 26 R N 0.887 121.393 120.500 0.009 0.000 2.275 26 R HA 0.222 4.562 4.340 0.000 0.000 0.199 26 R C 1.765 178.065 176.300 0.001 0.000 0.989 26 R CA 0.701 56.800 56.100 -0.002 0.000 1.016 26 R CB -0.894 29.397 30.300 -0.015 0.000 0.918 26 R HN 0.669 nan 8.270 nan 0.000 0.473 27 G N 1.212 110.033 108.800 0.035 0.000 2.175 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 27 G C -0.215 174.763 174.900 0.131 0.000 0.982 27 G CA -0.040 45.110 45.100 0.083 0.000 0.641 27 G HN 0.391 nan 8.290 nan 0.000 0.527 28 E N -0.213 120.017 120.200 0.049 0.000 2.354 28 E HA 0.573 4.923 4.350 0.000 0.000 0.269 28 E C 0.048 176.696 176.600 0.080 0.000 1.036 28 E CA 0.068 56.450 56.400 -0.030 0.000 0.876 28 E CB 0.514 30.174 29.700 -0.068 0.000 1.009 28 E HN 0.660 nan 8.360 nan 0.000 0.416 29 F N -1.280 118.646 119.950 -0.039 0.000 2.631 29 F HA 0.620 5.147 4.527 0.000 0.000 0.308 29 F C -0.552 175.204 175.800 -0.072 0.000 1.097 29 F CA -0.967 56.995 58.000 -0.064 0.000 0.952 29 F CB 1.663 40.605 39.000 -0.096 0.000 1.307 29 F HN 0.256 nan 8.300 nan 0.000 0.450 30 T N 0.056 114.684 114.554 0.125 0.000 2.910 30 T HA 0.927 5.277 4.350 0.000 0.000 0.287 30 T C -0.398 174.346 174.700 0.074 0.000 1.050 30 T CA -0.051 62.074 62.100 0.042 0.000 1.011 30 T CB 1.573 70.433 68.868 -0.013 0.000 1.195 30 T HN 1.627 nan 8.240 nan 0.000 0.540 31 G N 0.453 109.263 108.800 0.016 0.000 2.335 31 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 31 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 31 G C -0.856 174.040 174.900 -0.006 0.000 1.261 31 G CA 0.084 45.180 45.100 -0.007 0.000 0.871 31 G HN 1.095 nan 8.290 nan 0.000 0.491 32 T N -2.858 111.696 114.554 -0.000 0.000 2.906 32 T HA 0.712 5.062 4.350 0.000 0.000 0.295 32 T C -1.767 172.984 174.700 0.086 0.000 1.075 32 T CA -0.706 61.423 62.100 0.050 0.000 1.005 32 T CB 2.494 71.393 68.868 0.051 0.000 1.136 32 T HN 1.153 nan 8.240 nan 0.000 0.498 33 Y N 1.266 121.586 120.300 0.034 0.000 2.354 33 Y HA 0.646 5.197 4.550 0.000 0.000 0.330 33 Y C -1.626 174.406 175.900 0.221 0.000 1.011 33 Y CA -1.547 56.614 58.100 0.102 0.000 1.099 33 Y CB 1.795 40.294 38.460 0.066 0.000 1.179 33 Y HN 0.798 nan 8.280 nan 0.000 0.442 34 L N 6.342 127.675 121.223 0.184 0.000 2.313 34 L HA 0.426 4.766 4.340 0.000 0.000 0.273 34 L C -0.068 176.959 176.870 0.262 0.000 1.028 34 L CA -0.088 54.893 54.840 0.235 0.000 0.871 34 L CB 0.958 43.071 42.059 0.090 0.000 1.242 34 L HN 0.688 nan 8.230 nan 0.000 0.434 35 T N 2.896 117.752 114.554 0.504 0.000 2.901 35 T HA 0.403 4.754 4.350 0.000 0.000 0.301 35 T C 1.296 176.081 174.700 0.141 0.000 1.012 35 T CA 0.293 62.636 62.100 0.405 0.000 1.135 35 T CB 1.179 70.248 68.868 0.334 0.000 0.936 35 T HN 0.763 nan 8.240 nan 0.000 0.539 36 A N 4.350 127.226 122.820 0.093 0.000 2.067 36 A HA 0.360 4.680 4.320 0.000 0.000 0.217 36 A C 0.871 178.448 177.584 -0.011 0.000 1.156 36 A CA 0.969 53.021 52.037 0.024 0.000 0.683 36 A CB -0.235 18.776 19.000 0.019 0.000 0.808 36 A HN 1.022 nan 8.150 nan 0.000 0.455 37 V N -5.182 114.720 119.914 -0.019 0.000 2.962 37 V HA 0.953 5.073 4.120 0.000 0.000 0.313 37 V C -0.483 175.546 176.094 -0.108 0.000 1.099 37 V CA -0.550 61.716 62.300 -0.058 0.000 0.971 37 V CB 1.124 32.919 31.823 -0.047 0.000 1.028 37 V HN 1.039 nan 8.190 nan 0.000 0.430 38 A N 1.572 124.328 122.820 -0.108 0.000 2.586 38 A HA 0.681 5.001 4.320 0.000 0.000 0.290 38 A C 0.165 177.700 177.584 -0.083 0.000 1.086 38 A CA 0.243 52.209 52.037 -0.118 0.000 0.665 38 A CB 1.351 20.327 19.000 -0.040 0.000 1.279 38 A HN 0.861 nan 8.150 nan 0.000 0.423 39 D N 0.404 120.755 120.400 -0.082 0.000 2.149 39 D HA -0.082 4.558 4.640 0.000 0.000 0.198 39 D C 0.004 176.283 176.300 -0.036 0.000 0.990 39 D CA 1.669 55.634 54.000 -0.058 0.000 0.839 39 D CB 0.154 40.914 40.800 -0.066 0.000 0.948 39 D HN 0.424 nan 8.370 nan 0.000 0.460 40 N N 0.039 118.729 118.700 -0.016 0.000 2.746 40 N HA 0.147 4.887 4.740 0.000 0.000 0.250 40 N C -2.158 173.318 175.510 -0.057 0.000 1.146 40 N CA -0.989 52.050 53.050 -0.020 0.000 0.828 40 N CB 2.046 40.537 38.487 0.006 0.000 1.158 40 N HN 0.152 nan 8.380 nan 0.000 0.519 41 P HA -0.059 nan 4.420 nan 0.000 0.222 41 P C 1.386 178.595 177.300 -0.152 0.000 1.147 41 P CA 0.741 63.763 63.100 -0.130 0.000 0.790 41 P CB 0.302 31.947 31.700 -0.091 0.000 0.780 42 G N 0.288 109.026 108.800 -0.104 0.000 2.498 42 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 42 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 42 G C 1.361 176.189 174.900 -0.121 0.000 1.119 42 G CA 0.346 45.390 45.100 -0.094 0.000 0.766 42 G HN 0.251 nan 8.290 nan 0.000 0.552 43 N N 0.006 118.610 118.700 -0.160 0.000 2.280 43 N HA 0.146 4.886 4.740 0.000 0.000 0.192 43 N C 0.613 175.808 175.510 -0.525 0.000 1.109 43 N CA -0.221 52.724 53.050 -0.175 0.000 0.855 43 N CB 0.493 38.986 38.487 0.011 0.000 0.974 43 N HN 0.274 nan 8.380 nan 0.000 0.482 44 I N 1.740 121.853 120.570 -0.762 0.000 2.752 44 I HA -0.074 4.096 4.170 0.000 0.000 0.289 44 I C 0.685 176.443 176.117 -0.598 0.000 1.197 44 I CA 0.521 61.083 61.300 -1.231 0.000 1.432 44 I CB 0.284 37.883 38.000 -0.669 0.000 1.359 44 I HN 0.056 nan 8.210 nan 0.000 0.571 45 T N 4.159 118.457 114.554 -0.426 0.000 2.896 45 T HA 0.469 4.819 4.350 0.000 0.000 0.297 45 T C -0.488 174.354 174.700 0.237 0.000 1.108 45 T CA -1.021 61.096 62.100 0.027 0.000 1.004 45 T CB 1.558 70.513 68.868 0.146 0.000 1.159 45 T HN 0.313 nan 8.240 nan 0.000 0.499 46 L N 2.241 123.576 121.223 0.187 0.000 2.578 46 L HA 0.441 4.781 4.340 0.000 0.000 0.279 46 L C -0.111 176.925 176.870 0.277 0.000 1.227 46 L CA 1.138 56.110 54.840 0.221 0.000 0.900 46 L CB 0.070 42.208 42.059 0.133 0.000 1.144 46 L HN 0.894 nan 8.230 nan 0.000 0.496 47 S N 5.786 121.670 115.700 0.306 0.000 2.548 47 S HA 0.656 5.126 4.470 0.000 0.000 0.286 47 S C -2.694 171.974 174.600 0.114 0.000 1.098 47 S CA -0.965 57.380 58.200 0.242 0.000 0.930 47 S CB 2.074 65.452 63.200 0.297 0.000 1.070 47 S HN 0.564 nan 8.310 nan 0.000 0.480 48 P HA 0.496 nan 4.420 nan 0.000 0.281 48 P C -1.347 175.929 177.300 -0.040 0.000 1.249 48 P CA -0.644 62.461 63.100 0.008 0.000 0.810 48 P CB 0.587 32.276 31.700 -0.018 0.000 1.008 49 L N 1.011 122.216 121.223 -0.031 0.000 2.333 49 L HA 0.902 5.242 4.340 0.000 0.000 0.263 49 L C -1.350 175.491 176.870 -0.048 0.000 1.014 49 L CA -1.095 53.729 54.840 -0.026 0.000 0.820 49 L CB 1.749 43.789 42.059 -0.031 0.000 1.352 49 L HN 0.170 nan 8.230 nan 0.000 0.421 50 L N 1.073 122.262 121.223 -0.055 0.000 2.493 50 L HA 1.000 5.341 4.340 0.000 0.000 0.265 50 L C -0.308 176.404 176.870 -0.264 0.000 0.954 50 L CA 0.486 55.223 54.840 -0.172 0.000 0.844 50 L CB 1.745 43.728 42.059 -0.126 0.000 1.302 50 L HN 1.090 nan 8.230 nan 0.000 0.405 51 G N 3.981 112.348 108.800 -0.722 0.000 2.682 51 G HA2 0.712 4.672 3.960 0.000 0.000 0.303 51 G HA3 0.712 4.672 3.960 0.000 0.000 0.303 51 G C -1.829 172.495 174.900 -0.961 0.000 1.341 51 G CA -0.575 44.059 45.100 -0.778 0.000 0.784 51 G HN 0.558 nan 8.290 nan 0.000 0.497 52 I N 0.348 120.673 120.570 -0.409 0.000 2.569 52 I HA 0.394 4.564 4.170 0.000 0.000 0.290 52 I C -0.391 175.893 176.117 0.278 0.000 1.088 52 I CA -0.844 60.404 61.300 -0.088 0.000 1.047 52 I CB 2.368 40.320 38.000 -0.081 0.000 1.237 52 I HN 0.759 nan 8.210 nan 0.000 0.421 53 Q N 3.273 123.304 119.800 0.385 0.000 2.297 53 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 53 Q C -1.166 174.916 176.000 0.137 0.000 1.051 53 Q CA -0.916 55.101 55.803 0.357 0.000 0.869 53 Q CB 1.710 30.638 28.738 0.318 0.000 1.346 53 Q HN 0.527 nan 8.270 nan 0.000 0.457 54 H N 0.296 119.456 119.070 0.151 0.000 2.629 54 H HA 0.169 4.726 4.556 0.000 0.000 0.357 54 H C 0.322 175.696 175.328 0.076 0.000 1.121 54 H CA -0.123 55.980 56.048 0.091 0.000 1.406 54 H CB 1.151 30.952 29.762 0.066 0.000 1.456 54 H HN 0.555 nan 8.280 nan 0.000 0.579 55 K N 1.855 122.350 120.400 0.159 0.000 2.262 55 K HA 0.091 4.412 4.320 0.000 0.000 0.200 55 K C 1.841 178.493 176.600 0.087 0.000 1.058 55 K CA 0.453 56.798 56.287 0.097 0.000 0.974 55 K CB 0.289 32.827 32.500 0.064 0.000 0.910 55 K HN 0.510 nan 8.250 nan 0.000 0.484 56 R N 0.894 121.451 120.500 0.095 0.000 2.093 56 R HA 0.106 4.447 4.340 0.000 0.000 0.224 56 R C 0.915 177.250 176.300 0.059 0.000 1.101 56 R CA 0.418 56.559 56.100 0.068 0.000 0.979 56 R CB -0.101 30.238 30.300 0.064 0.000 0.877 56 R HN 0.004 nan 8.270 nan 0.000 0.441 57 A N 0.978 123.838 122.820 0.067 0.000 2.462 57 A HA 0.059 4.379 4.320 0.000 0.000 0.243 57 A C 1.244 178.854 177.584 0.042 0.000 1.076 57 A CA 0.219 52.280 52.037 0.041 0.000 0.773 57 A CB 0.463 19.472 19.000 0.015 0.000 1.010 57 A HN 0.402 nan 8.150 nan 0.000 0.493 58 S N 1.458 117.180 115.700 0.036 0.000 2.428 58 S HA -0.083 4.387 4.470 0.000 0.000 0.230 58 S C 0.665 175.289 174.600 0.039 0.000 1.014 58 S CA 1.202 59.426 58.200 0.042 0.000 0.957 58 S CB -0.130 63.097 63.200 0.046 0.000 0.784 58 S HN 0.738 nan 8.310 nan 0.000 0.499 59 Q N 2.384 122.196 119.800 0.019 0.000 2.849 59 Q HA 0.387 4.727 4.340 0.000 0.000 0.289 59 Q C -2.803 173.154 176.000 -0.071 0.000 1.012 59 Q CA -2.111 53.673 55.803 -0.031 0.000 0.899 59 Q CB 1.628 30.351 28.738 -0.025 0.000 1.235 59 Q HN 0.436 nan 8.270 nan 0.000 0.457 60 P HA 0.043 nan 4.420 nan 0.000 0.275 60 P C -0.166 177.176 177.300 0.070 0.000 1.228 60 P CA -0.035 63.101 63.100 0.060 0.000 0.786 60 P CB 1.215 33.008 31.700 0.156 0.000 0.927 61 T N 2.764 117.336 114.554 0.029 0.000 2.849 61 T HA 0.569 4.919 4.350 0.000 0.000 0.284 61 T C 0.092 174.949 174.700 0.263 0.000 1.004 61 T CA 0.288 62.384 62.100 -0.007 0.000 1.021 61 T CB -0.048 68.763 68.868 -0.095 0.000 1.013 61 T HN 0.482 nan 8.240 nan 0.000 0.527 62 F N -2.147 117.889 119.950 0.144 0.000 2.773 62 F HA 0.786 5.313 4.527 -0.000 0.000 0.314 62 F C -0.442 175.465 175.800 0.178 0.000 1.160 62 F CA -1.349 56.773 58.000 0.203 0.000 0.920 62 F CB 1.035 40.176 39.000 0.235 0.000 1.323 62 F HN 0.814 nan 8.300 nan 0.000 0.457 63 G N 0.292 109.365 108.800 0.455 0.000 2.690 63 G HA2 0.751 4.711 3.960 0.000 0.000 0.293 63 G HA3 0.751 4.711 3.960 0.000 0.000 0.293 63 G C -2.224 172.936 174.900 0.435 0.000 1.399 63 G CA -0.851 44.431 45.100 0.304 0.000 0.890 63 G HN 1.302 nan 8.290 nan 0.000 0.485 64 F N -1.452 118.658 119.950 0.267 0.000 2.668 64 F HA 0.829 5.356 4.527 0.000 0.000 0.309 64 F C -0.638 175.236 175.800 0.124 0.000 1.117 64 F CA -1.233 56.836 58.000 0.116 0.000 0.951 64 F CB 1.504 40.597 39.000 0.156 0.000 1.323 64 F HN 0.448 nan 8.300 nan 0.000 0.451 65 T N 2.080 116.771 114.554 0.228 0.000 2.823 65 T HA 0.627 4.977 4.350 0.000 0.000 0.279 65 T C -0.950 173.803 174.700 0.089 0.000 0.998 65 T CA -0.630 61.530 62.100 0.100 0.000 0.994 65 T CB 1.714 70.592 68.868 0.016 0.000 0.960 65 T HN 0.574 nan 8.240 nan 0.000 0.448 66 V N 3.498 123.361 119.914 -0.085 0.000 2.347 66 V HA 0.265 4.385 4.120 0.000 0.000 0.280 66 V C -0.131 175.593 176.094 -0.616 0.000 1.021 66 V CA -0.876 61.164 62.300 -0.433 0.000 0.847 66 V CB 0.714 31.980 31.823 -0.929 0.000 0.990 66 V HN 0.944 nan 8.190 nan 0.000 0.444 67 H N 4.686 123.465 119.070 -0.485 0.000 2.820 67 H HA 0.296 4.853 4.556 0.000 0.000 0.278 67 H C -0.617 174.476 175.328 -0.392 0.000 1.142 67 H CA -0.565 55.264 56.048 -0.365 0.000 1.346 67 H CB 0.241 29.898 29.762 -0.175 0.000 1.438 67 H HN 0.667 nan 8.280 nan 0.000 0.473 68 W N 4.735 125.820 121.300 -0.359 0.000 2.308 68 W HA 0.041 4.702 4.660 0.001 0.000 0.324 68 W C 0.776 177.019 176.519 -0.460 0.000 1.387 68 W CA -0.656 56.418 57.345 -0.451 0.000 1.250 68 W CB 0.416 29.400 29.460 -0.793 0.000 1.257 68 W HN 0.665 nan 8.180 nan 0.000 0.554 69 N N 1.997 120.767 118.700 0.117 0.000 2.398 69 N HA 0.009 4.749 4.740 0.000 0.000 0.188 69 N C 0.520 176.154 175.510 0.206 0.000 1.122 69 N CA 0.430 53.602 53.050 0.203 0.000 0.866 69 N CB -0.129 38.539 38.487 0.301 0.000 0.970 69 N HN 0.478 nan 8.380 nan 0.000 0.462 70 F N -2.795 117.228 119.950 0.122 0.000 2.781 70 F HA 0.547 5.074 4.527 0.000 0.000 0.322 70 F C 0.284 176.098 175.800 0.024 0.000 1.108 70 F CA -0.816 57.222 58.000 0.065 0.000 1.179 70 F CB -0.014 39.020 39.000 0.057 0.000 1.072 70 F HN -0.224 nan 8.300 nan 0.000 0.545 71 S N 0.019 115.495 115.700 -0.373 0.000 2.579 71 S HA 0.362 4.832 4.470 0.000 0.000 0.272 71 S C 0.315 174.788 174.600 -0.212 0.000 1.141 71 S CA -0.475 57.546 58.200 -0.299 0.000 0.843 71 S CB 1.435 64.319 63.200 -0.527 0.000 1.122 71 S HN 0.147 nan 8.310 nan 0.000 0.468 72 E N 1.272 121.387 120.200 -0.141 0.000 2.502 72 E HA 0.080 4.431 4.350 0.000 0.000 0.194 72 E C 0.843 177.382 176.600 -0.102 0.000 1.062 72 E CA 0.210 56.541 56.400 -0.113 0.000 0.867 72 E CB 0.019 29.674 29.700 -0.075 0.000 0.888 72 E HN 0.618 nan 8.360 nan 0.000 0.510 73 S N -0.103 115.541 115.700 -0.094 0.000 2.645 73 S HA 0.451 4.921 4.470 0.000 0.000 0.266 73 S C 0.320 174.978 174.600 0.097 0.000 1.258 73 S CA -0.485 57.705 58.200 -0.017 0.000 0.990 73 S CB 1.842 65.010 63.200 -0.054 0.000 0.967 73 S HN -0.131 nan 8.310 nan 0.000 0.556 74 T N 1.248 115.863 114.554 0.103 0.000 2.912 74 T HA 0.597 4.948 4.350 0.000 0.000 0.299 74 T C -0.942 173.822 174.700 0.106 0.000 1.052 74 T CA -0.556 61.568 62.100 0.041 0.000 0.996 74 T CB 1.848 70.698 68.868 -0.030 0.000 1.070 74 T HN 0.729 nan 8.240 nan 0.000 0.465 75 T N 2.184 116.777 114.554 0.064 0.000 2.856 75 T HA 0.689 5.039 4.350 0.000 0.000 0.283 75 T C -0.135 174.525 174.700 -0.067 0.000 1.008 75 T CA -0.724 61.388 62.100 0.019 0.000 0.997 75 T CB 1.333 70.247 68.868 0.077 0.000 0.992 75 T HN 0.616 nan 8.240 nan 0.000 0.454 76 V N 0.383 120.233 119.914 -0.108 0.000 2.628 76 V HA 0.861 4.981 4.120 0.000 0.000 0.306 76 V C -1.315 174.640 176.094 -0.233 0.000 1.045 76 V CA -1.024 61.217 62.300 -0.097 0.000 0.905 76 V CB 1.089 32.882 31.823 -0.050 0.000 0.997 76 V HN 0.714 nan 8.190 nan 0.000 0.436 77 F N 1.604 121.348 119.950 -0.344 0.000 2.532 77 F HA 0.817 5.344 4.527 0.000 0.000 0.321 77 F C 0.443 176.068 175.800 -0.292 0.000 1.089 77 F CA -0.348 57.457 58.000 -0.324 0.000 0.926 77 F CB 2.430 40.973 39.000 -0.762 0.000 1.168 77 F HN 0.774 nan 8.300 nan 0.000 0.459 78 T N 0.991 115.542 114.554 -0.005 0.000 2.909 78 T HA 0.844 5.194 4.350 0.000 0.000 0.299 78 T C -0.474 174.043 174.700 -0.305 0.000 1.073 78 T CA -0.198 61.794 62.100 -0.180 0.000 0.999 78 T CB 1.558 70.350 68.868 -0.128 0.000 1.098 78 T HN 1.026 nan 8.240 nan 0.000 0.477 79 G N 1.652 109.974 108.800 -0.796 0.000 2.428 79 G HA2 0.520 4.480 3.960 0.000 0.000 0.305 79 G HA3 0.520 4.480 3.960 0.000 0.000 0.305 79 G C -1.965 172.404 174.900 -0.885 0.000 1.260 79 G CA -0.528 44.183 45.100 -0.648 0.000 0.853 79 G HN 0.800 nan 8.290 nan 0.000 0.480 80 Q N -1.300 118.255 119.800 -0.409 0.000 2.359 80 Q HA 0.531 4.872 4.340 0.000 0.000 0.274 80 Q C -1.296 174.609 176.000 -0.159 0.000 1.074 80 Q CA -0.744 54.858 55.803 -0.334 0.000 0.810 80 Q CB 2.554 30.949 28.738 -0.573 0.000 1.342 80 Q HN 0.826 nan 8.270 nan 0.000 0.427 81 c N 4.877 123.438 118.600 -0.066 0.000 2.303 81 c HA 0.624 5.195 4.570 0.000 0.000 0.341 81 c C -1.033 172.931 174.090 -0.211 0.000 1.244 81 c CA -0.381 55.919 56.329 -0.047 0.000 1.765 81 c CB -1.261 41.256 42.510 0.012 0.000 2.379 81 c HN 0.673 nan 8.230 nan 0.000 0.530 82 F N 5.833 125.870 119.950 0.145 0.000 2.422 82 F HA 0.644 5.171 4.527 0.000 0.000 0.333 82 F C 0.464 176.335 175.800 0.118 0.000 1.095 82 F CA -0.774 57.294 58.000 0.115 0.000 1.038 82 F CB 1.055 40.116 39.000 0.102 0.000 1.156 82 F HN 0.346 nan 8.300 nan 0.000 0.483 83 I N 2.940 123.684 120.570 0.290 0.000 2.362 83 I HA 0.249 4.419 4.170 0.000 0.000 0.289 83 I C -0.493 175.722 176.117 0.164 0.000 0.994 83 I CA -0.890 60.526 61.300 0.193 0.000 1.158 83 I CB 1.224 39.305 38.000 0.135 0.000 1.315 83 I HN 0.544 nan 8.210 nan 0.000 0.451 84 D N 5.662 126.141 120.400 0.131 0.000 2.478 84 D HA 0.143 4.783 4.640 0.000 0.000 0.269 84 D C 1.174 177.514 176.300 0.066 0.000 1.232 84 D CA -0.693 53.359 54.000 0.088 0.000 1.059 84 D CB 0.573 41.416 40.800 0.071 0.000 1.104 84 D HN 0.577 nan 8.370 nan 0.000 0.566 85 R N -0.218 120.310 120.500 0.047 0.000 2.193 85 R HA -0.082 4.258 4.340 0.000 0.000 0.229 85 R C 0.406 176.726 176.300 0.034 0.000 1.110 85 R CA 1.269 57.391 56.100 0.037 0.000 0.988 85 R CB -0.899 29.417 30.300 0.027 0.000 0.871 85 R HN 0.419 nan 8.270 nan 0.000 0.458 86 N N -0.029 118.693 118.700 0.037 0.000 2.280 86 N HA 0.137 4.877 4.740 0.000 0.000 0.192 86 N C 0.361 175.892 175.510 0.034 0.000 1.109 86 N CA 0.342 53.411 53.050 0.031 0.000 0.855 86 N CB 1.237 39.741 38.487 0.028 0.000 0.974 86 N HN 0.464 nan 8.380 nan 0.000 0.482 87 G N 1.368 110.195 108.800 0.046 0.000 2.159 87 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 87 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 87 G C 0.088 175.023 174.900 0.057 0.000 0.977 87 G CA -0.049 45.080 45.100 0.049 0.000 0.652 87 G HN 0.367 nan 8.290 nan 0.000 0.531 88 K N 1.002 121.442 120.400 0.067 0.000 2.298 88 K HA 0.446 4.766 4.320 0.000 0.000 0.280 88 K C 0.182 176.863 176.600 0.135 0.000 1.032 88 K CA -0.199 56.137 56.287 0.082 0.000 0.958 88 K CB 0.319 32.865 32.500 0.078 0.000 0.978 88 K HN 0.397 nan 8.250 nan 0.000 0.472 89 E N 2.402 122.701 120.200 0.165 0.000 2.191 89 E HA 0.315 4.665 4.350 0.000 0.000 0.278 89 E C -1.175 175.648 176.600 0.373 0.000 0.972 89 E CA -0.967 55.596 56.400 0.271 0.000 0.804 89 E CB 2.116 32.005 29.700 0.316 0.000 1.110 89 E HN 0.200 nan 8.360 nan 0.000 0.394 90 V N 3.934 124.075 119.914 0.378 0.000 2.709 90 V HA 0.301 4.421 4.120 0.000 0.000 0.308 90 V C -0.506 175.793 176.094 0.342 0.000 1.062 90 V CA -0.831 61.705 62.300 0.394 0.000 0.901 90 V CB 1.602 33.628 31.823 0.338 0.000 1.003 90 V HN 0.541 nan 8.190 nan 0.000 0.425 91 L N 4.975 126.358 121.223 0.268 0.000 2.257 91 L HA 0.532 4.873 4.340 0.000 0.000 0.290 91 L C 0.046 177.169 176.870 0.422 0.000 1.044 91 L CA -0.589 54.392 54.840 0.234 0.000 0.810 91 L CB 0.805 42.824 42.059 -0.066 0.000 1.193 91 L HN 0.440 nan 8.230 nan 0.000 0.425 92 K N 3.295 123.936 120.400 0.403 0.000 2.253 92 K HA 0.442 4.762 4.320 0.000 0.000 0.277 92 K C 0.041 176.837 176.600 0.327 0.000 1.053 92 K CA -0.227 56.293 56.287 0.388 0.000 0.892 92 K CB 1.780 34.528 32.500 0.414 0.000 1.102 92 K HN 0.710 nan 8.250 nan 0.000 0.469 93 T N 0.089 114.889 114.554 0.411 0.000 2.906 93 T HA 0.700 5.050 4.350 0.000 0.000 0.295 93 T C 0.032 174.937 174.700 0.342 0.000 1.075 93 T CA -0.950 61.381 62.100 0.385 0.000 1.005 93 T CB 1.516 70.781 68.868 0.661 0.000 1.136 93 T HN 0.332 nan 8.240 nan 0.000 0.498 94 M N 2.220 121.943 119.600 0.206 0.000 2.602 94 M HA 0.619 5.099 4.480 0.000 0.000 0.312 94 M C -1.178 175.155 176.300 0.056 0.000 1.181 94 M CA -0.797 54.541 55.300 0.063 0.000 0.910 94 M CB 2.520 35.099 32.600 -0.035 0.000 1.723 94 M HN 0.851 nan 8.290 nan 0.000 0.459 95 W N 1.647 122.870 121.300 -0.129 0.000 3.031 95 W HA 0.775 5.435 4.660 -0.000 0.000 0.337 95 W C -2.726 173.645 176.519 -0.248 0.000 1.187 95 W CA -0.980 56.142 57.345 -0.371 0.000 1.166 95 W CB 0.903 29.826 29.460 -0.895 0.000 1.437 95 W HN 0.520 nan 8.180 nan 0.000 0.551 96 L N 3.378 124.685 121.223 0.139 0.000 2.362 96 L HA 0.470 4.810 4.340 0.000 0.000 0.275 96 L C -0.945 176.053 176.870 0.213 0.000 0.998 96 L CA -1.084 53.848 54.840 0.153 0.000 0.820 96 L CB 1.917 43.992 42.059 0.026 0.000 1.270 96 L HN 0.254 nan 8.230 nan 0.000 0.415 97 L N 4.024 125.416 121.223 0.282 0.000 2.319 97 L HA 0.511 4.851 4.340 0.000 0.000 0.281 97 L C -0.362 176.555 176.870 0.078 0.000 1.005 97 L CA -0.524 54.400 54.840 0.141 0.000 0.828 97 L CB 1.208 43.325 42.059 0.096 0.000 1.227 97 L HN 0.505 nan 8.230 nan 0.000 0.415 98 R N 3.145 123.670 120.500 0.042 0.000 2.202 98 R HA 0.580 4.921 4.340 0.000 0.000 0.334 98 R C -0.452 175.842 176.300 -0.011 0.000 1.036 98 R CA -0.041 56.065 56.100 0.010 0.000 0.878 98 R CB 0.550 30.853 30.300 0.005 0.000 1.067 98 R HN 0.792 nan 8.270 nan 0.000 0.457 99 S N 2.175 117.853 115.700 -0.037 0.000 2.610 99 S HA 0.298 4.768 4.470 0.000 0.000 0.273 99 S C -0.070 174.492 174.600 -0.064 0.000 1.274 99 S CA -0.793 57.369 58.200 -0.063 0.000 1.023 99 S CB 1.573 64.722 63.200 -0.085 0.000 0.962 99 S HN 0.564 nan 8.310 nan 0.000 0.523 100 S N 1.247 116.904 115.700 -0.071 0.000 2.465 100 S HA 0.492 4.962 4.470 0.000 0.000 0.279 100 S C -0.042 174.504 174.600 -0.090 0.000 1.201 100 S CA -0.596 57.565 58.200 -0.066 0.000 1.053 100 S CB -0.785 62.377 63.200 -0.062 0.000 0.953 100 S HN 1.130 nan 8.310 nan 0.000 0.488 101 V N 3.624 123.490 119.914 -0.080 0.000 3.096 101 V HA 0.609 4.730 4.120 0.000 0.000 0.319 101 V C 1.116 177.163 176.094 -0.077 0.000 1.103 101 V CA -0.759 61.471 62.300 -0.117 0.000 1.016 101 V CB 1.265 33.036 31.823 -0.087 0.000 1.090 101 V HN 0.829 nan 8.190 nan 0.000 0.449 102 N N 1.099 119.718 118.700 -0.134 0.000 2.188 102 N HA -0.020 4.720 4.740 0.000 0.000 0.184 102 N C 0.138 175.691 175.510 0.071 0.000 1.018 102 N CA 1.755 54.774 53.050 -0.052 0.000 0.858 102 N CB 0.021 38.441 38.487 -0.111 0.000 0.989 102 N HN 1.100 nan 8.380 nan 0.000 0.426 103 D N -2.868 117.645 120.400 0.189 0.000 2.713 103 D HA 0.084 4.724 4.640 0.000 0.000 0.306 103 D C 0.256 176.668 176.300 0.187 0.000 1.299 103 D CA -0.713 53.389 54.000 0.171 0.000 0.823 103 D CB 0.092 40.990 40.800 0.162 0.000 1.353 103 D HN -0.045 nan 8.370 nan 0.000 0.447 104 I N 0.447 121.083 120.570 0.111 0.000 2.614 104 I HA -0.187 3.984 4.170 0.000 0.000 0.258 104 I C 1.736 177.908 176.117 0.093 0.000 1.189 104 I CA 1.533 62.887 61.300 0.090 0.000 1.462 104 I CB -0.031 38.004 38.000 0.058 0.000 1.092 104 I HN 0.548 nan 8.210 nan 0.000 0.442 105 S N -0.254 115.474 115.700 0.047 0.000 2.474 105 S HA -0.184 4.286 4.470 0.000 0.000 0.235 105 S C 1.471 176.057 174.600 -0.025 0.000 0.997 105 S CA 0.838 59.012 58.200 -0.043 0.000 0.949 105 S CB -0.572 62.513 63.200 -0.193 0.000 0.766 105 S HN 0.595 nan 8.310 nan 0.000 0.517 106 Y N 1.165 121.534 120.300 0.116 0.000 2.458 106 Y HA 0.306 4.856 4.550 0.000 0.000 0.256 106 Y C 1.823 177.612 175.900 -0.184 0.000 1.159 106 Y CA -0.440 57.651 58.100 -0.016 0.000 1.261 106 Y CB -0.296 38.119 38.460 -0.074 0.000 1.119 106 Y HN 0.313 nan 8.280 nan 0.000 0.524 107 D N 0.732 121.196 120.400 0.106 0.000 2.158 107 D HA -0.238 4.402 4.640 0.000 0.000 0.197 107 D C 2.063 178.363 176.300 -0.000 0.000 0.995 107 D CA 1.830 55.857 54.000 0.046 0.000 0.846 107 D CB -0.228 40.625 40.800 0.089 0.000 0.941 107 D HN 0.501 nan 8.370 nan 0.000 0.456 108 W N 1.897 123.222 121.300 0.041 0.000 2.350 108 W HA -0.172 4.488 4.660 0.000 0.000 0.289 108 W C 1.068 177.609 176.519 0.037 0.000 1.215 108 W CA 1.180 58.542 57.345 0.027 0.000 1.236 108 W CB -0.831 28.636 29.460 0.012 0.000 1.130 108 W HN 0.185 nan 8.180 nan 0.000 0.541 109 K N 0.439 120.240 120.400 -0.998 0.000 2.397 109 K HA 0.516 4.836 4.320 0.000 0.000 0.202 109 K C 1.490 177.843 176.600 -0.411 0.000 1.022 109 K CA 0.590 56.325 56.287 -0.919 0.000 1.141 109 K CB 0.109 31.672 32.500 -1.562 0.000 0.857 109 K HN -0.034 nan 8.250 nan 0.000 0.514 110 A N 0.814 123.484 122.820 -0.251 0.000 2.238 110 A HA 0.126 4.446 4.320 0.000 0.000 0.210 110 A C 0.179 177.718 177.584 -0.074 0.000 1.179 110 A CA 0.141 52.091 52.037 -0.145 0.000 0.827 110 A CB 0.200 19.140 19.000 -0.099 0.000 0.856 110 A HN 0.246 nan 8.150 nan 0.000 0.488 111 T N 1.141 115.665 114.554 -0.051 0.000 2.833 111 T HA 0.560 4.910 4.350 0.000 0.000 0.297 111 T C -0.416 174.291 174.700 0.011 0.000 1.015 111 T CA -0.259 61.838 62.100 -0.005 0.000 0.963 111 T CB 1.056 69.925 68.868 0.002 0.000 0.955 111 T HN 0.189 nan 8.240 nan 0.000 0.449 112 L N 2.836 124.095 121.223 0.060 0.000 2.399 112 L HA 0.770 5.110 4.340 0.000 0.000 0.266 112 L C 0.012 176.907 176.870 0.042 0.000 1.114 112 L CA -0.896 53.999 54.840 0.092 0.000 0.804 112 L CB 1.343 43.536 42.059 0.224 0.000 1.146 112 L HN 0.318 nan 8.230 nan 0.000 0.451 113 V N 0.973 120.773 119.914 -0.190 0.000 2.823 113 V HA 0.988 5.108 4.120 0.000 0.000 0.312 113 V C -0.163 175.287 176.094 -1.074 0.000 1.072 113 V CA 0.160 62.142 62.300 -0.529 0.000 0.937 113 V CB 1.890 33.538 31.823 -0.292 0.000 1.013 113 V HN 0.884 nan 8.190 nan 0.000 0.430 114 G N 3.526 111.265 108.800 -1.768 0.000 2.561 114 G HA2 0.569 4.529 3.960 0.000 0.000 0.310 114 G HA3 0.569 4.529 3.960 0.000 0.000 0.310 114 G C -1.827 172.377 174.900 -1.159 0.000 1.292 114 G CA -0.044 44.137 45.100 -1.532 0.000 0.811 114 G HN 1.435 nan 8.290 nan 0.000 0.482 115 Y N -1.010 118.988 120.300 -0.504 0.000 2.602 115 Y HA 0.853 5.403 4.550 0.000 0.000 0.342 115 Y C -0.684 175.433 175.900 0.362 0.000 1.029 115 Y CA -1.480 56.584 58.100 -0.060 0.000 1.080 115 Y CB 1.751 40.206 38.460 -0.009 0.000 1.284 115 Y HN 0.593 nan 8.280 nan 0.000 0.485 116 N N 0.937 119.969 118.700 0.553 0.000 2.446 116 N HA 0.326 5.066 4.740 0.000 0.000 0.272 116 N C -2.215 173.544 175.510 0.414 0.000 1.127 116 N CA -1.063 52.212 53.050 0.375 0.000 0.896 116 N CB 1.476 40.176 38.487 0.353 0.000 1.658 116 N HN 0.581 nan 8.380 nan 0.000 0.483 117 N N 1.474 120.322 118.700 0.246 0.000 2.392 117 N HA 0.456 5.196 4.740 0.000 0.000 0.283 117 N C -1.478 174.106 175.510 0.125 0.000 1.003 117 N CA -0.096 53.125 53.050 0.284 0.000 0.892 117 N CB 1.312 39.965 38.487 0.276 0.000 1.193 117 N HN 0.327 nan 8.380 nan 0.000 0.487 118 F N 0.164 120.261 119.950 0.245 0.000 2.508 118 F HA 0.479 5.007 4.527 0.001 0.000 0.325 118 F C 0.997 177.021 175.800 0.373 0.000 1.090 118 F CA -0.667 57.486 58.000 0.256 0.000 0.945 118 F CB 2.004 41.081 39.000 0.128 0.000 1.156 118 F HN 0.280 nan 8.300 nan 0.000 0.463 119 T N -0.736 114.172 114.554 0.590 0.000 2.916 119 T HA 0.562 4.912 4.350 0.000 0.000 0.292 119 T C -0.415 174.500 174.700 0.359 0.000 1.064 119 T CA -1.292 61.111 62.100 0.505 0.000 1.011 119 T CB 1.597 70.619 68.868 0.258 0.000 1.152 119 T HN 0.489 nan 8.240 nan 0.000 0.510 120 R N 0.348 120.821 120.500 -0.045 0.000 2.543 120 R HA 0.325 4.665 4.340 0.000 0.000 0.277 120 R C -0.585 175.589 176.300 -0.210 0.000 1.074 120 R CA -0.794 55.028 56.100 -0.463 0.000 1.076 120 R CB 0.366 30.298 30.300 -0.613 0.000 0.993 120 R HN 0.451 nan 8.270 nan 0.000 0.459 121 L N 2.627 123.709 121.223 -0.234 0.000 2.325 121 L HA 0.121 4.461 4.340 0.000 0.000 0.284 121 L C -0.185 176.585 176.870 -0.168 0.000 1.089 121 L CA 1.138 55.895 54.840 -0.138 0.000 0.836 121 L CB 0.321 42.317 42.059 -0.105 0.000 1.184 121 L HN 0.773 nan 8.230 nan 0.000 0.444 122 S N 0.000 115.629 115.700 -0.119 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 122 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517