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 3evw_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 1 L N 1.236 122.485 121.223 0.043 0.000 2.499 1 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 1 L C 0.372 177.282 176.870 0.067 0.000 1.195 1 L CA 0.903 55.777 54.840 0.057 0.000 0.882 1 L CB 0.814 42.899 42.059 0.043 0.000 1.133 1 L HN 0.361 nan 8.230 nan 0.000 0.483 2 Q N 3.959 123.815 119.800 0.094 0.000 2.451 2 Q HA 0.580 4.920 4.340 -0.000 0.000 0.281 2 Q C -1.106 174.949 176.000 0.091 0.000 1.099 2 Q CA -1.012 54.841 55.803 0.083 0.000 0.806 2 Q CB 2.503 31.289 28.738 0.080 0.000 1.419 2 Q HN 0.501 nan 8.270 nan 0.000 0.427 3 R N 0.534 121.073 120.500 0.065 0.000 2.437 3 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 3 R C -0.821 175.511 176.300 0.053 0.000 0.955 3 R CA -0.421 55.714 56.100 0.058 0.000 0.851 3 R CB 2.184 32.504 30.300 0.034 0.000 1.161 3 R HN 0.460 nan 8.270 nan 0.000 0.446 4 T N 2.263 116.851 114.554 0.056 0.000 2.916 4 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 4 T C -1.218 173.538 174.700 0.093 0.000 1.055 4 T CA -0.730 61.402 62.100 0.054 0.000 1.009 4 T CB 1.352 70.216 68.868 -0.006 0.000 1.118 4 T HN 0.417 nan 8.240 nan 0.000 0.497 5 L N 4.340 125.642 121.223 0.132 0.000 2.295 5 L HA 0.832 5.171 4.340 -0.000 0.000 0.285 5 L C -1.214 175.764 176.870 0.180 0.000 1.035 5 L CA -0.428 54.526 54.840 0.191 0.000 0.806 5 L CB 1.158 43.410 42.059 0.322 0.000 1.214 5 L HN 0.459 nan 8.230 nan 0.000 0.426 6 V N 5.971 125.977 119.914 0.153 0.000 2.680 6 V HA 0.477 4.596 4.120 -0.000 0.000 0.309 6 V C -0.303 175.820 176.094 0.048 0.000 1.052 6 V CA -0.593 61.792 62.300 0.142 0.000 0.908 6 V CB 1.913 33.884 31.823 0.247 0.000 1.001 6 V HN 0.601 nan 8.190 nan 0.000 0.431 7 L N 4.980 126.229 121.223 0.044 0.000 2.333 7 L HA 0.567 4.907 4.340 -0.000 0.000 0.280 7 L C -0.740 176.136 176.870 0.010 0.000 1.004 7 L CA -0.672 54.100 54.840 -0.113 0.000 0.820 7 L CB 1.847 43.722 42.059 -0.306 0.000 1.247 7 L HN 0.396 nan 8.230 nan 0.000 0.416 8 I N 3.244 123.832 120.570 0.030 0.000 2.352 8 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 8 I C 0.425 176.610 176.117 0.114 0.000 1.036 8 I CA -0.240 61.103 61.300 0.073 0.000 1.336 8 I CB 0.767 38.804 38.000 0.061 0.000 1.407 8 I HN 0.604 nan 8.210 nan 0.000 0.497 9 K N 7.524 127.982 120.400 0.098 0.000 2.090 9 K HA 0.312 4.632 4.320 -0.000 0.000 0.250 9 K C -1.568 175.098 176.600 0.111 0.000 1.004 9 K CA -1.381 54.934 56.287 0.046 0.000 0.919 9 K CB 0.578 33.126 32.500 0.080 0.000 1.045 9 K HN 0.192 nan 8.250 nan 0.000 0.471 10 P HA -0.206 nan 4.420 nan 0.000 0.219 10 P C 0.453 177.859 177.300 0.176 0.000 1.146 10 P CA 1.286 64.370 63.100 -0.026 0.000 0.808 10 P CB 0.064 31.536 31.700 -0.379 0.000 0.779 11 D N -0.052 120.513 120.400 0.274 0.000 2.178 11 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 11 D C 1.763 178.182 176.300 0.198 0.000 0.980 11 D CA 1.455 55.656 54.000 0.335 0.000 0.842 11 D CB -1.064 39.989 40.800 0.420 0.000 0.948 11 D HN 0.115 nan 8.370 nan 0.000 0.472 12 A N 0.236 123.148 122.820 0.154 0.000 1.902 12 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 12 A C 2.094 179.652 177.584 -0.044 0.000 1.181 12 A CA 1.058 53.100 52.037 0.008 0.000 0.623 12 A CB -1.108 17.835 19.000 -0.094 0.000 0.818 12 A HN 0.213 nan 8.150 nan 0.000 0.443 13 F N -0.270 119.716 119.950 0.059 0.000 2.186 13 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 13 F C 2.513 178.349 175.800 0.059 0.000 1.090 13 F CA 1.557 59.596 58.000 0.065 0.000 1.307 13 F CB -0.088 38.955 39.000 0.072 0.000 1.019 13 F HN 0.243 nan 8.300 nan 0.000 0.489 14 E N 0.578 120.919 120.200 0.235 0.000 2.107 14 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 14 E C 1.724 178.387 176.600 0.105 0.000 0.982 14 E CA 0.828 57.323 56.400 0.157 0.000 0.809 14 E CB 0.017 29.807 29.700 0.151 0.000 0.756 14 E HN 0.378 nan 8.360 nan 0.000 0.459 15 R N -0.094 120.458 120.500 0.086 0.000 2.356 15 R HA 0.139 4.479 4.340 -0.000 0.000 0.234 15 R C 0.313 176.630 176.300 0.027 0.000 0.929 15 R CA 0.191 56.322 56.100 0.051 0.000 1.084 15 R CB 0.324 30.651 30.300 0.044 0.000 1.105 15 R HN -0.097 nan 8.270 nan 0.000 0.515 16 S N 0.771 116.486 115.700 0.025 0.000 3.631 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.366 16 S C 0.375 174.951 174.600 -0.041 0.000 0.993 16 S CA 0.465 58.660 58.200 -0.008 0.000 1.167 16 S CB -1.143 62.062 63.200 0.008 0.000 0.909 16 S HN 0.426 nan 8.310 nan 0.000 0.478 17 L N -0.510 120.671 121.223 -0.070 0.000 2.910 17 L HA 0.163 4.503 4.340 -0.000 0.000 0.252 17 L C 1.763 178.562 176.870 -0.118 0.000 1.195 17 L CA -0.146 54.653 54.840 -0.069 0.000 1.003 17 L CB 0.214 42.252 42.059 -0.036 0.000 1.328 17 L HN 0.312 nan 8.230 nan 0.000 0.540 18 V N 0.635 120.423 119.914 -0.210 0.000 2.237 18 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 18 V C 2.772 178.793 176.094 -0.122 0.000 1.046 18 V CA 2.197 64.341 62.300 -0.261 0.000 1.007 18 V CB -0.740 30.809 31.823 -0.457 0.000 0.638 18 V HN 0.552 nan 8.190 nan 0.000 0.445 19 A N 0.089 122.856 122.820 -0.088 0.000 1.908 19 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 19 A C 2.206 179.774 177.584 -0.026 0.000 1.181 19 A CA 2.290 54.303 52.037 -0.041 0.000 0.627 19 A CB -0.642 18.339 19.000 -0.031 0.000 0.818 19 A HN 0.644 nan 8.150 nan 0.000 0.445 20 E N 0.197 120.377 120.200 -0.033 0.000 2.070 20 E HA -0.208 4.141 4.350 -0.000 0.000 0.197 20 E C 1.667 178.256 176.600 -0.019 0.000 1.004 20 E CA 1.948 58.334 56.400 -0.023 0.000 0.805 20 E CB -0.419 29.267 29.700 -0.023 0.000 0.744 20 E HN 0.642 nan 8.360 nan 0.000 0.451 21 I N -0.195 120.359 120.570 -0.026 0.000 2.202 21 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 21 I C 2.547 178.662 176.117 -0.003 0.000 1.091 21 I CA 1.314 62.603 61.300 -0.017 0.000 1.368 21 I CB -0.228 37.760 38.000 -0.019 0.000 1.058 21 I HN 0.220 nan 8.210 nan 0.000 0.410 22 M N 0.053 119.664 119.600 0.019 0.000 2.296 22 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 22 M C 2.257 178.585 176.300 0.046 0.000 1.064 22 M CA 1.601 56.946 55.300 0.075 0.000 1.109 22 M CB -0.618 32.047 32.600 0.109 0.000 1.396 22 M HN 0.365 nan 8.290 nan 0.000 0.430 23 G N 0.132 108.944 108.800 0.019 0.000 2.422 23 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 23 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 23 G C 1.648 176.549 174.900 0.002 0.000 1.140 23 G CA 0.390 45.498 45.100 0.014 0.000 0.775 23 G HN 0.372 nan 8.290 nan 0.000 0.545 24 R N -0.353 120.140 120.500 -0.011 0.000 2.115 24 R HA 0.173 4.513 4.340 -0.000 0.000 0.226 24 R C 2.419 178.704 176.300 -0.025 0.000 1.100 24 R CA 0.635 56.726 56.100 -0.016 0.000 0.980 24 R CB -0.203 30.084 30.300 -0.021 0.000 0.875 24 R HN 0.386 nan 8.270 nan 0.000 0.445 25 I N 0.206 120.733 120.570 -0.073 0.000 2.277 25 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 25 I C 2.423 178.521 176.117 -0.031 0.000 1.094 25 I CA 1.052 62.260 61.300 -0.154 0.000 1.393 25 I CB -0.258 37.431 38.000 -0.518 0.000 1.078 25 I HN 0.201 nan 8.210 nan 0.000 0.417 26 E N 1.492 121.691 120.200 -0.002 0.000 2.097 26 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 26 E C 2.017 178.634 176.600 0.028 0.000 1.000 26 E CA 1.347 57.780 56.400 0.055 0.000 0.804 26 E CB 0.121 29.861 29.700 0.067 0.000 0.740 26 E HN 0.310 nan 8.360 nan 0.000 0.454 27 K N 0.145 120.554 120.400 0.014 0.000 2.365 27 K HA -0.091 4.229 4.320 -0.000 0.000 0.199 27 K C 1.734 178.328 176.600 -0.010 0.000 1.045 27 K CA 0.542 56.830 56.287 0.001 0.000 0.962 27 K CB 0.053 32.553 32.500 -0.001 0.000 0.759 27 K HN -0.020 nan 8.250 nan 0.000 0.469 28 K N 0.869 121.277 120.400 0.015 0.000 2.417 28 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 28 K C 0.088 176.574 176.600 -0.189 0.000 1.023 28 K CA 0.102 56.385 56.287 -0.008 0.000 1.122 28 K CB 0.002 32.588 32.500 0.143 0.000 0.850 28 K HN 0.125 nan 8.250 nan 0.000 0.521 29 N N -0.330 118.285 118.700 -0.143 0.000 2.882 29 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 29 N C -1.150 174.154 175.510 -0.344 0.000 1.079 29 N CA -0.068 52.850 53.050 -0.220 0.000 0.800 29 N CB -0.997 37.345 38.487 -0.243 0.000 1.124 29 N HN 0.012 nan 8.380 nan 0.000 0.557 30 F N 1.317 121.245 119.950 -0.038 0.000 2.375 30 F HA 0.441 4.968 4.527 -0.000 0.000 0.333 30 F C 1.008 176.873 175.800 0.108 0.000 1.104 30 F CA -0.060 57.942 58.000 0.003 0.000 1.149 30 F CB 0.772 39.716 39.000 -0.093 0.000 1.190 30 F HN -0.243 nan 8.300 nan 0.000 0.533 31 K N 2.927 123.529 120.400 0.338 0.000 2.164 31 K HA 0.471 4.791 4.320 -0.000 0.000 0.258 31 K C -0.489 176.274 176.600 0.272 0.000 0.951 31 K CA -0.595 55.838 56.287 0.244 0.000 0.844 31 K CB 1.988 34.560 32.500 0.120 0.000 1.099 31 K HN 0.541 nan 8.250 nan 0.000 0.435 32 I N 1.982 122.639 120.570 0.146 0.000 2.556 32 I HA -0.066 4.104 4.170 -0.000 0.000 0.284 32 I C 1.238 177.315 176.117 -0.068 0.000 1.114 32 I CA 0.060 61.313 61.300 -0.078 0.000 1.418 32 I CB 0.636 38.578 38.000 -0.096 0.000 1.394 32 I HN 0.263 nan 8.210 nan 0.000 0.552 33 V N 4.153 123.983 119.914 -0.139 0.000 3.473 33 V HA 0.168 4.288 4.120 -0.000 0.000 0.253 33 V C 0.371 176.352 176.094 -0.188 0.000 1.340 33 V CA 0.761 62.991 62.300 -0.117 0.000 1.103 33 V CB 0.958 32.731 31.823 -0.083 0.000 0.881 33 V HN 0.763 nan 8.190 nan 0.000 0.451 34 S N 0.121 115.634 115.700 -0.312 0.000 2.556 34 S HA 0.777 5.247 4.470 -0.000 0.000 0.271 34 S C -0.897 173.548 174.600 -0.258 0.000 1.135 34 S CA -0.341 57.624 58.200 -0.392 0.000 0.858 34 S CB 2.608 65.236 63.200 -0.954 0.000 1.114 34 S HN 0.239 nan 8.310 nan 0.000 0.468 35 M N 2.266 121.907 119.600 0.067 0.000 2.333 35 M HA 0.430 4.910 4.480 -0.000 0.000 0.286 35 M C -2.391 174.062 176.300 0.255 0.000 1.113 35 M CA -0.279 55.141 55.300 0.201 0.000 0.959 35 M CB 1.634 34.258 32.600 0.039 0.000 1.776 35 M HN 0.606 nan 8.290 nan 0.000 0.492 36 K N 3.095 123.622 120.400 0.211 0.000 2.427 36 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 36 K C -1.741 174.784 176.600 -0.126 0.000 0.931 36 K CA -0.592 55.641 56.287 -0.091 0.000 0.793 36 K CB 2.860 35.129 32.500 -0.384 0.000 1.211 36 K HN 0.531 nan 8.250 nan 0.000 0.426 37 F N 2.128 121.877 119.950 -0.335 0.000 2.404 37 F HA 0.485 5.012 4.527 -0.000 0.000 0.339 37 F C -1.367 174.178 175.800 -0.425 0.000 1.105 37 F CA -0.426 57.439 58.000 -0.225 0.000 1.087 37 F CB 0.709 39.648 39.000 -0.103 0.000 1.143 37 F HN 0.462 nan 8.300 nan 0.000 0.491 38 W N 5.284 126.020 121.300 -0.940 0.000 2.587 38 W HA 0.373 5.033 4.660 -0.000 0.000 0.324 38 W C 0.773 176.675 176.519 -1.028 0.000 1.008 38 W CA -0.580 56.337 57.345 -0.713 0.000 1.265 38 W CB 1.565 30.788 29.460 -0.396 0.000 1.328 38 W HN 0.482 nan 8.180 nan 0.000 0.432 39 S N 1.411 116.777 115.700 -0.557 0.000 2.370 39 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 39 S C 0.584 175.031 174.600 -0.255 0.000 1.033 39 S CA 1.051 59.032 58.200 -0.366 0.000 1.011 39 S CB -0.003 63.154 63.200 -0.071 0.000 0.852 39 S HN 0.430 nan 8.310 nan 0.000 0.457 40 K N 0.634 120.953 120.400 -0.134 0.000 2.687 40 K HA 0.512 4.832 4.320 -0.000 0.000 0.249 40 K C -1.234 175.332 176.600 -0.057 0.000 0.994 40 K CA -0.380 55.841 56.287 -0.111 0.000 0.913 40 K CB 1.440 33.894 32.500 -0.075 0.000 1.202 40 K HN 0.186 nan 8.250 nan 0.000 0.460 41 A N 4.849 127.585 122.820 -0.141 0.000 2.540 41 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 41 A C -2.281 175.186 177.584 -0.195 0.000 1.061 41 A CA -0.727 51.157 52.037 -0.256 0.000 0.758 41 A CB -0.412 18.385 19.000 -0.338 0.000 0.991 41 A HN 0.436 nan 8.150 nan 0.000 0.502 42 P HA 0.089 nan 4.420 nan 0.000 0.264 42 P C 0.814 177.999 177.300 -0.191 0.000 1.193 42 P CA -0.143 62.862 63.100 -0.160 0.000 0.763 42 P CB 0.479 32.086 31.700 -0.155 0.000 0.810 43 R N 3.691 124.113 120.500 -0.130 0.000 2.120 43 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 43 R C 1.959 178.183 176.300 -0.126 0.000 1.123 43 R CA 1.504 57.533 56.100 -0.117 0.000 0.975 43 R CB -0.374 29.880 30.300 -0.076 0.000 0.866 43 R HN 0.613 nan 8.270 nan 0.000 0.446 44 N N 0.405 119.027 118.700 -0.131 0.000 2.011 44 N HA -0.240 4.499 4.740 -0.000 0.000 0.199 44 N C 1.636 177.006 175.510 -0.233 0.000 1.047 44 N CA 1.496 54.461 53.050 -0.141 0.000 0.863 44 N CB -0.063 38.344 38.487 -0.133 0.000 1.056 44 N HN 0.045 nan 8.380 nan 0.000 0.427 45 L N 1.451 122.448 121.223 -0.378 0.000 2.043 45 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 45 L C 2.377 178.885 176.870 -0.605 0.000 1.075 45 L CA 1.223 55.647 54.840 -0.693 0.000 0.752 45 L CB -0.823 40.599 42.059 -1.063 0.000 0.891 45 L HN 0.410 nan 8.230 nan 0.000 0.432 46 I N -0.928 119.450 120.570 -0.319 0.000 2.252 46 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 46 I C 2.422 178.546 176.117 0.010 0.000 1.102 46 I CA 1.092 62.342 61.300 -0.084 0.000 1.385 46 I CB -0.917 37.053 38.000 -0.050 0.000 1.064 46 I HN 0.386 nan 8.210 nan 0.000 0.414 47 E N 0.521 120.705 120.200 -0.026 0.000 2.051 47 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 47 E C 2.230 178.902 176.600 0.121 0.000 0.991 47 E CA 1.137 57.600 56.400 0.105 0.000 0.799 47 E CB -0.058 29.713 29.700 0.118 0.000 0.748 47 E HN 0.491 nan 8.360 nan 0.000 0.449 48 Q N -0.401 119.384 119.800 -0.026 0.000 2.045 48 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 48 Q C 2.161 178.128 176.000 -0.055 0.000 0.991 48 Q CA 1.889 57.651 55.803 -0.068 0.000 0.851 48 Q CB -0.295 28.330 28.738 -0.188 0.000 0.911 48 Q HN 0.396 nan 8.270 nan 0.000 0.418 49 H N -0.774 118.165 119.070 -0.219 0.000 2.321 49 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 49 H C 0.546 175.735 175.328 -0.231 0.000 1.102 49 H CA 1.868 57.762 56.048 -0.258 0.000 1.266 49 H CB -0.028 29.572 29.762 -0.270 0.000 1.363 49 H HN 0.279 nan 8.280 nan 0.000 0.492 50 Y N 0.846 121.204 120.300 0.096 0.000 2.625 50 Y HA 0.088 4.638 4.550 -0.000 0.000 0.285 50 Y C 1.772 177.862 175.900 0.318 0.000 1.168 50 Y CA -0.302 57.874 58.100 0.127 0.000 1.250 50 Y CB 0.215 38.696 38.460 0.035 0.000 1.130 50 Y HN 0.318 nan 8.280 nan 0.000 0.526 51 K N -0.388 120.191 120.400 0.298 0.000 2.059 51 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 51 K C 1.330 178.038 176.600 0.180 0.000 1.050 51 K CA 2.210 58.623 56.287 0.210 0.000 0.927 51 K CB -0.261 32.286 32.500 0.079 0.000 0.714 51 K HN 0.173 nan 8.250 nan 0.000 0.447 52 E N 0.847 121.171 120.200 0.206 0.000 2.136 52 E HA -0.201 4.149 4.350 -0.000 0.000 0.208 52 E C 1.697 178.329 176.600 0.052 0.000 1.035 52 E CA 1.852 58.315 56.400 0.104 0.000 0.838 52 E CB -0.247 29.499 29.700 0.076 0.000 0.748 52 E HN 0.568 nan 8.360 nan 0.000 0.459 53 H N -0.889 118.273 119.070 0.154 0.000 2.533 53 H HA 0.138 4.694 4.556 -0.000 0.000 0.271 53 H C 1.820 177.111 175.328 -0.062 0.000 1.000 53 H CA 0.600 56.705 56.048 0.095 0.000 1.149 53 H CB 0.189 30.091 29.762 0.233 0.000 1.375 53 H HN 0.179 nan 8.280 nan 0.000 0.582 54 S N 1.053 116.658 115.700 -0.159 0.000 2.402 54 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 54 S C 1.616 175.811 174.600 -0.675 0.000 1.030 54 S CA 1.258 58.910 58.200 -0.912 0.000 1.003 54 S CB -0.025 62.822 63.200 -0.589 0.000 0.813 54 S HN 0.252 nan 8.310 nan 0.000 0.477 55 E N 0.847 120.849 120.200 -0.331 0.000 2.479 55 E HA 0.266 4.616 4.350 -0.000 0.000 0.193 55 E C 0.465 176.949 176.600 -0.194 0.000 1.049 55 E CA 0.061 56.321 56.400 -0.234 0.000 0.870 55 E CB 0.055 29.660 29.700 -0.158 0.000 0.944 55 E HN 0.536 nan 8.360 nan 0.000 0.492 56 Q N -0.476 119.186 119.800 -0.231 0.000 2.260 56 Q HA 0.146 4.486 4.340 -0.000 0.000 0.238 56 Q C 1.219 177.063 176.000 -0.261 0.000 0.948 56 Q CA 0.149 55.779 55.803 -0.289 0.000 0.895 56 Q CB 1.582 29.988 28.738 -0.553 0.000 1.218 56 Q HN 0.180 nan 8.270 nan 0.000 0.470 57 S N 0.352 115.937 115.700 -0.190 0.000 2.489 57 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 57 S C 1.443 176.060 174.600 0.029 0.000 0.995 57 S CA 0.987 59.163 58.200 -0.039 0.000 0.934 57 S CB -0.248 62.975 63.200 0.038 0.000 0.771 57 S HN 0.666 nan 8.310 nan 0.000 0.522 58 Y N -1.487 118.873 120.300 0.099 0.000 2.503 58 Y HA 0.386 4.936 4.550 -0.000 0.000 0.278 58 Y C 1.792 177.734 175.900 0.070 0.000 1.111 58 Y CA -0.796 57.340 58.100 0.059 0.000 1.270 58 Y CB -0.960 37.514 38.460 0.023 0.000 1.063 58 Y HN 0.167 nan 8.280 nan 0.000 0.548 59 F N 2.618 122.440 119.950 -0.214 0.000 2.063 59 F HA -0.419 4.108 4.527 -0.000 0.000 0.296 59 F C 1.952 177.735 175.800 -0.028 0.000 1.093 59 F CA 2.489 60.416 58.000 -0.122 0.000 1.229 59 F CB -0.371 38.546 39.000 -0.138 0.000 0.971 59 F HN 0.123 nan 8.300 nan 0.000 0.491 60 N N 0.168 118.928 118.700 0.099 0.000 2.207 60 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 60 N C 1.392 176.880 175.510 -0.036 0.000 1.020 60 N CA 1.489 54.543 53.050 0.007 0.000 0.858 60 N CB -0.554 38.001 38.487 0.112 0.000 0.991 60 N HN 0.370 nan 8.380 nan 0.000 0.427 61 D N 0.744 121.154 120.400 0.017 0.000 2.144 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 61 D C 1.581 177.892 176.300 0.017 0.000 0.984 61 D CA 0.650 54.663 54.000 0.022 0.000 0.834 61 D CB -0.441 40.382 40.800 0.038 0.000 0.955 61 D HN 0.380 nan 8.370 nan 0.000 0.465 62 N N 0.106 118.792 118.700 -0.023 0.000 2.080 62 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 62 N C 1.723 177.176 175.510 -0.096 0.000 1.036 62 N CA 1.030 54.050 53.050 -0.051 0.000 0.846 62 N CB -0.075 38.307 38.487 -0.174 0.000 1.015 62 N HN 0.108 nan 8.380 nan 0.000 0.423 63 C N 1.293 120.435 119.300 -0.263 0.000 2.401 63 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 63 C C 2.214 177.133 174.990 -0.118 0.000 1.233 63 C CA 0.576 59.445 59.018 -0.248 0.000 1.753 63 C CB -1.129 26.369 27.740 -0.403 0.000 2.029 63 C HN 0.540 nan 8.230 nan 0.000 0.478 64 D N -0.085 120.276 120.400 -0.065 0.000 2.092 64 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 64 D C 1.765 178.079 176.300 0.024 0.000 0.994 64 D CA 1.338 55.330 54.000 -0.014 0.000 0.828 64 D CB -0.719 40.092 40.800 0.018 0.000 0.963 64 D HN 0.598 nan 8.370 nan 0.000 0.450 65 F N 0.919 120.825 119.950 -0.075 0.000 2.134 65 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 65 F C 2.078 177.847 175.800 -0.051 0.000 1.097 65 F CA 1.030 58.997 58.000 -0.055 0.000 1.264 65 F CB -0.030 38.937 39.000 -0.055 0.000 1.001 65 F HN -0.195 nan 8.300 nan 0.000 0.479 66 M N -0.082 119.347 119.600 -0.284 0.000 2.706 66 M HA -0.060 4.420 4.480 -0.000 0.000 0.251 66 M C 1.250 177.371 176.300 -0.299 0.000 1.070 66 M CA 0.634 55.719 55.300 -0.358 0.000 1.073 66 M CB -0.805 31.723 32.600 -0.120 0.000 1.449 66 M HN 0.179 nan 8.290 nan 0.000 0.531 67 V N -0.974 118.796 119.914 -0.240 0.000 3.398 67 V HA 0.022 4.142 4.120 -0.000 0.000 0.298 67 V C 1.609 177.612 176.094 -0.151 0.000 1.496 67 V CA 0.768 62.962 62.300 -0.176 0.000 1.044 67 V CB 0.477 32.226 31.823 -0.123 0.000 0.880 67 V HN 0.466 nan 8.190 nan 0.000 0.443 68 S N -0.229 115.374 115.700 -0.162 0.000 2.603 68 S HA 0.403 4.873 4.470 -0.000 0.000 0.220 68 S C 0.811 175.349 174.600 -0.104 0.000 0.967 68 S CA 0.520 58.667 58.200 -0.088 0.000 0.920 68 S CB 0.480 63.680 63.200 0.000 0.000 0.773 68 S HN 0.673 nan 8.310 nan 0.000 0.529 69 G N 0.566 109.258 108.800 -0.181 0.000 2.548 69 G HA2 0.566 4.526 3.960 -0.000 0.000 0.301 69 G HA3 0.566 4.526 3.960 -0.000 0.000 0.301 69 G C -3.553 171.150 174.900 -0.329 0.000 1.349 69 G CA -1.285 43.700 45.100 -0.192 0.000 0.792 69 G HN 0.032 nan 8.290 nan 0.000 0.481 70 P HA 0.535 nan 4.420 nan 0.000 0.272 70 P C -0.446 176.391 177.300 -0.772 0.000 1.254 70 P CA -0.291 62.290 63.100 -0.866 0.000 0.795 70 P CB 0.911 31.802 31.700 -1.349 0.000 1.022 71 I N -0.097 120.093 120.570 -0.633 0.000 2.787 71 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 71 I C -1.108 175.031 176.117 0.036 0.000 1.365 71 I CA -0.681 60.522 61.300 -0.162 0.000 1.029 71 I CB 1.875 39.717 38.000 -0.263 0.000 1.313 71 I HN 0.157 nan 8.210 nan 0.000 0.431 72 I N 4.537 125.231 120.570 0.206 0.000 2.406 72 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 72 I C -0.036 176.085 176.117 0.006 0.000 0.999 72 I CA -0.502 60.918 61.300 0.200 0.000 1.124 72 I CB 2.139 40.313 38.000 0.290 0.000 1.289 72 I HN 0.490 nan 8.210 nan 0.000 0.441 73 S N 7.271 122.970 115.700 -0.001 0.000 2.457 73 S HA 0.752 5.222 4.470 -0.000 0.000 0.289 73 S C -0.628 174.084 174.600 0.186 0.000 1.163 73 S CA -0.627 57.496 58.200 -0.129 0.000 1.078 73 S CB 0.916 63.879 63.200 -0.395 0.000 0.987 73 S HN 0.460 nan 8.310 nan 0.000 0.482 74 I N 2.581 123.193 120.570 0.071 0.000 2.545 74 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 74 I C -0.943 175.065 176.117 -0.182 0.000 1.040 74 I CA -1.272 59.961 61.300 -0.111 0.000 1.068 74 I CB 2.304 40.060 38.000 -0.406 0.000 1.251 74 I HN 0.372 nan 8.210 nan 0.000 0.424 75 V N 6.403 126.106 119.914 -0.352 0.000 2.333 75 V HA 0.293 4.413 4.120 -0.000 0.000 0.274 75 V C -0.525 175.398 176.094 -0.285 0.000 1.028 75 V CA -0.421 61.706 62.300 -0.288 0.000 0.851 75 V CB 0.252 31.833 31.823 -0.403 0.000 1.000 75 V HN 0.435 nan 8.190 nan 0.000 0.456 76 Y N 2.786 123.061 120.300 -0.041 0.000 2.335 76 Y HA 0.533 5.083 4.550 -0.000 0.000 0.323 76 Y C 0.559 176.478 175.900 0.031 0.000 1.224 76 Y CA -0.282 57.816 58.100 -0.003 0.000 1.241 76 Y CB 1.384 39.819 38.460 -0.043 0.000 1.235 76 Y HN 0.574 nan 8.280 nan 0.000 0.492 77 E N 0.937 121.319 120.200 0.303 0.000 2.272 77 E HA 0.668 5.018 4.350 -0.000 0.000 0.269 77 E C -0.930 175.877 176.600 0.345 0.000 0.877 77 E CA -0.595 55.945 56.400 0.233 0.000 0.755 77 E CB 1.856 31.630 29.700 0.123 0.000 1.192 77 E HN 0.864 nan 8.360 nan 0.000 0.422 78 G N 1.419 110.423 108.800 0.339 0.000 2.328 78 G HA2 0.134 4.094 3.960 -0.000 0.000 0.295 78 G HA3 0.134 4.094 3.960 -0.000 0.000 0.295 78 G C -1.004 174.035 174.900 0.231 0.000 1.413 78 G CA -0.794 44.456 45.100 0.249 0.000 0.817 78 G HN 0.375 nan 8.290 nan 0.000 0.546 79 T N 0.931 115.530 114.554 0.074 0.000 2.871 79 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 79 T C 0.711 175.527 174.700 0.194 0.000 0.998 79 T CA 1.708 63.858 62.100 0.082 0.000 1.162 79 T CB 0.599 69.468 68.868 0.001 0.000 0.947 79 T HN 1.062 nan 8.240 nan 0.000 0.536 80 D N 1.219 121.710 120.400 0.152 0.000 2.811 80 D HA -0.261 4.379 4.640 -0.000 0.000 0.231 80 D C 1.193 177.600 176.300 0.179 0.000 1.157 80 D CA 0.815 54.900 54.000 0.141 0.000 0.716 80 D CB -0.988 39.880 40.800 0.112 0.000 1.077 80 D HN 0.699 nan 8.370 nan 0.000 0.428 81 A N -0.069 122.881 122.820 0.215 0.000 1.859 81 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 81 A C 2.425 179.907 177.584 -0.170 0.000 1.198 81 A CA 1.832 53.870 52.037 0.002 0.000 0.629 81 A CB -0.698 18.335 19.000 0.056 0.000 0.830 81 A HN 0.517 nan 8.150 nan 0.000 0.446 82 I N -0.598 119.937 120.570 -0.057 0.000 2.091 82 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 82 I C 2.882 178.954 176.117 -0.075 0.000 1.046 82 I CA 2.039 63.305 61.300 -0.058 0.000 1.306 82 I CB -0.438 37.558 38.000 -0.006 0.000 1.018 82 I HN 0.447 nan 8.210 nan 0.000 0.404 83 S N 0.132 115.811 115.700 -0.034 0.000 2.368 83 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 83 S C 2.091 176.668 174.600 -0.038 0.000 1.029 83 S CA 1.128 59.314 58.200 -0.022 0.000 0.988 83 S CB -0.055 63.151 63.200 0.009 0.000 0.838 83 S HN 0.235 nan 8.310 nan 0.000 0.462 84 K N 0.900 121.280 120.400 -0.033 0.000 2.062 84 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 84 K C 2.073 178.591 176.600 -0.136 0.000 1.051 84 K CA 1.041 57.323 56.287 -0.008 0.000 0.941 84 K CB -0.581 32.043 32.500 0.206 0.000 0.719 84 K HN 0.473 nan 8.250 nan 0.000 0.440 85 I N 0.712 121.080 120.570 -0.338 0.000 2.252 85 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 85 I C 2.680 178.678 176.117 -0.199 0.000 1.102 85 I CA 0.734 61.813 61.300 -0.369 0.000 1.385 85 I CB -0.172 37.518 38.000 -0.517 0.000 1.064 85 I HN 0.106 nan 8.210 nan 0.000 0.414 86 R N 0.920 121.327 120.500 -0.155 0.000 2.103 86 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 86 R C 2.351 178.609 176.300 -0.070 0.000 1.142 86 R CA 1.705 57.743 56.100 -0.103 0.000 0.960 86 R CB -0.457 29.799 30.300 -0.073 0.000 0.858 86 R HN 0.234 nan 8.270 nan 0.000 0.439 87 R N -0.024 120.440 120.500 -0.060 0.000 2.092 87 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 87 R C 2.203 178.483 176.300 -0.035 0.000 1.119 87 R CA 0.877 56.957 56.100 -0.033 0.000 0.970 87 R CB -0.416 29.875 30.300 -0.015 0.000 0.864 87 R HN 0.064 nan 8.270 nan 0.000 0.440 88 L N 1.072 122.262 121.223 -0.055 0.000 2.017 88 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 88 L C 2.418 179.258 176.870 -0.049 0.000 1.073 88 L CA 1.838 56.647 54.840 -0.051 0.000 0.745 88 L CB -1.082 40.930 42.059 -0.079 0.000 0.894 88 L HN 0.360 nan 8.230 nan 0.000 0.432 89 Q N -0.395 119.367 119.800 -0.064 0.000 2.096 89 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 89 Q C 1.304 177.292 176.000 -0.021 0.000 0.993 89 Q CA 1.436 57.214 55.803 -0.042 0.000 0.862 89 Q CB -0.232 28.474 28.738 -0.053 0.000 0.915 89 Q HN 0.554 nan 8.270 nan 0.000 0.416 90 G N 1.131 109.918 108.800 -0.021 0.000 2.574 90 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.282 90 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.282 90 G C -0.240 174.659 174.900 -0.001 0.000 1.257 90 G CA 0.413 45.507 45.100 -0.010 0.000 0.956 90 G HN 0.873 nan 8.290 nan 0.000 0.560 91 N N -2.743 115.957 118.700 -0.000 0.000 2.732 91 N HA 0.575 5.315 4.740 -0.000 0.000 0.259 91 N C 0.473 175.982 175.510 -0.002 0.000 1.402 91 N CA -0.290 52.761 53.050 0.002 0.000 0.829 91 N CB 0.865 39.354 38.487 0.003 0.000 1.495 91 N HN 0.587 nan 8.380 nan 0.000 0.511 92 I N -0.023 120.544 120.570 -0.005 0.000 2.916 92 I HA 0.074 4.244 4.170 -0.000 0.000 0.267 92 I C 1.092 177.204 176.117 -0.008 0.000 1.263 92 I CA 0.857 62.152 61.300 -0.009 0.000 1.471 92 I CB -0.251 37.739 38.000 -0.017 0.000 1.089 92 I HN 0.597 nan 8.210 nan 0.000 0.468 93 L N -1.030 120.189 121.223 -0.006 0.000 2.463 93 L HA 0.101 4.440 4.340 -0.000 0.000 0.219 93 L C 0.486 177.354 176.870 -0.003 0.000 1.088 93 L CA 0.257 55.094 54.840 -0.005 0.000 0.849 93 L CB -0.276 41.780 42.059 -0.004 0.000 1.012 93 L HN 0.030 nan 8.230 nan 0.000 0.468 94 T N 0.822 115.374 114.554 -0.003 0.000 2.891 94 T HA 0.324 4.674 4.350 -0.000 0.000 0.315 94 T C -2.447 172.252 174.700 -0.003 0.000 1.054 94 T CA -1.514 60.585 62.100 -0.002 0.000 0.958 94 T CB 0.617 69.484 68.868 -0.001 0.000 1.008 94 T HN -0.165 nan 8.240 nan 0.000 0.521 95 P HA 0.365 nan 4.420 nan 0.000 0.269 95 P C 1.205 178.503 177.300 -0.003 0.000 1.215 95 P CA 0.589 63.687 63.100 -0.003 0.000 0.780 95 P CB 0.509 32.208 31.700 -0.003 0.000 0.898 96 G N 0.250 109.048 108.800 -0.003 0.000 2.259 96 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 96 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 96 G C 0.330 175.227 174.900 -0.005 0.000 1.001 96 G CA 0.276 45.374 45.100 -0.003 0.000 0.627 96 G HN 0.838 nan 8.290 nan 0.000 0.501 97 T N -0.843 113.708 114.554 -0.006 0.000 2.897 97 T HA 0.744 5.094 4.350 -0.000 0.000 0.278 97 T C 1.738 176.432 174.700 -0.009 0.000 0.981 97 T CA -0.154 61.941 62.100 -0.009 0.000 0.973 97 T CB 1.659 70.522 68.868 -0.009 0.000 1.092 97 T HN 0.210 nan 8.240 nan 0.000 0.543 98 I N 0.312 120.874 120.570 -0.013 0.000 2.113 98 I HA -0.153 4.017 4.170 -0.000 0.000 0.238 98 I C 3.158 179.273 176.117 -0.003 0.000 1.070 98 I CA 1.298 62.592 61.300 -0.010 0.000 1.332 98 I CB -0.422 37.570 38.000 -0.013 0.000 1.044 98 I HN 0.641 nan 8.210 nan 0.000 0.402 99 R N 0.797 121.297 120.500 -0.000 0.000 2.070 99 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 99 R C 2.476 178.775 176.300 -0.001 0.000 1.137 99 R CA 1.578 57.680 56.100 0.004 0.000 0.945 99 R CB -0.960 29.343 30.300 0.006 0.000 0.845 99 R HN 0.498 nan 8.270 nan 0.000 0.430 100 G N 1.207 110.005 108.800 -0.003 0.000 2.503 100 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 100 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 100 G C 0.863 175.760 174.900 -0.004 0.000 1.131 100 G CA 1.390 46.487 45.100 -0.004 0.000 0.756 100 G HN 0.293 nan 8.290 nan 0.000 0.572 101 D N -0.684 119.714 120.400 -0.004 0.000 2.366 101 D HA 0.174 4.814 4.640 -0.000 0.000 0.205 101 D C 2.210 178.508 176.300 -0.003 0.000 1.022 101 D CA 0.326 54.324 54.000 -0.004 0.000 0.868 101 D CB 0.576 41.373 40.800 -0.004 0.000 0.953 101 D HN 0.389 nan 8.370 nan 0.000 0.514 102 L N -0.791 120.431 121.223 -0.001 0.000 3.017 102 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 102 L C 0.628 177.500 176.870 0.003 0.000 1.128 102 L CA -0.070 54.770 54.840 0.001 0.000 0.984 102 L CB 0.717 42.777 42.059 0.002 0.000 1.464 102 L HN -0.195 nan 8.230 nan 0.000 0.556 103 A N 0.078 122.900 122.820 0.002 0.000 2.330 103 A HA 0.697 5.017 4.320 -0.000 0.000 0.329 103 A C -0.485 177.092 177.584 -0.012 0.000 1.135 103 A CA -0.202 51.834 52.037 -0.000 0.000 0.817 103 A CB 1.037 20.041 19.000 0.007 0.000 1.269 103 A HN 0.097 nan 8.150 nan 0.000 0.469 104 N N 0.395 119.081 118.700 -0.023 0.000 2.651 104 N HA 0.313 5.052 4.740 -0.000 0.000 0.277 104 N C -1.814 173.667 175.510 -0.047 0.000 1.787 104 N CA -0.045 52.987 53.050 -0.029 0.000 0.818 104 N CB 0.464 38.937 38.487 -0.023 0.000 1.316 104 N HN 0.759 nan 8.380 nan 0.000 0.503 105 D N -0.801 119.563 120.400 -0.061 0.000 2.663 105 D HA 0.210 4.850 4.640 -0.000 0.000 0.233 105 D C 1.285 177.525 176.300 -0.100 0.000 1.240 105 D CA -0.553 53.392 54.000 -0.091 0.000 0.774 105 D CB 1.162 41.882 40.800 -0.134 0.000 1.443 105 D HN -0.034 nan 8.370 nan 0.000 0.441 106 I N -0.010 120.491 120.570 -0.116 0.000 2.928 106 I HA 0.250 4.419 4.170 -0.000 0.000 0.266 106 I C 1.293 177.302 176.117 -0.181 0.000 1.234 106 I CA 0.967 62.185 61.300 -0.136 0.000 1.483 106 I CB -1.315 36.598 38.000 -0.145 0.000 1.097 106 I HN 0.395 nan 8.210 nan 0.000 0.455 107 G N 1.201 109.876 108.800 -0.209 0.000 2.808 107 G HA2 0.048 4.008 3.960 -0.000 0.000 0.210 107 G HA3 0.048 4.008 3.960 -0.000 0.000 0.210 107 G C 0.477 175.152 174.900 -0.375 0.000 1.177 107 G CA -0.275 44.657 45.100 -0.280 0.000 0.853 107 G HN 0.398 nan 8.290 nan 0.000 0.625 108 E N 2.120 122.006 120.200 -0.523 0.000 1.775 108 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 108 E C -0.219 176.316 176.600 -0.109 0.000 1.191 108 E CA -0.199 55.887 56.400 -0.524 0.000 1.048 108 E CB 0.078 29.476 29.700 -0.504 0.000 1.081 108 E HN 0.544 nan 8.360 nan 0.000 0.434 109 N N 3.532 122.251 118.700 0.031 0.000 2.365 109 N HA 0.100 4.840 4.740 -0.000 0.000 0.257 109 N C 0.626 176.200 175.510 0.106 0.000 1.287 109 N CA -0.315 52.767 53.050 0.053 0.000 0.882 109 N CB 0.115 38.616 38.487 0.023 0.000 1.250 109 N HN 0.430 nan 8.380 nan 0.000 0.507 110 L N -1.795 119.528 121.223 0.167 0.000 3.015 110 L HA -0.257 4.083 4.340 -0.000 0.000 0.389 110 L C 0.003 176.944 176.870 0.119 0.000 0.737 110 L CA 1.677 56.596 54.840 0.130 0.000 3.213 110 L CB -1.047 41.054 42.059 0.070 0.000 0.600 110 L HN 0.435 nan 8.230 nan 0.000 0.774 111 I N -0.997 119.644 120.570 0.118 0.000 2.722 111 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 111 I C -0.859 175.355 176.117 0.160 0.000 1.161 111 I CA -0.612 60.753 61.300 0.109 0.000 1.032 111 I CB 2.133 40.167 38.000 0.056 0.000 1.244 111 I HN 0.214 nan 8.210 nan 0.000 0.421 112 H N 6.255 125.373 119.070 0.080 0.000 2.469 112 H HA 0.849 5.405 4.556 -0.000 0.000 0.342 112 H C -1.365 174.017 175.328 0.089 0.000 1.115 112 H CA -0.245 55.872 56.048 0.114 0.000 1.204 112 H CB 1.864 31.721 29.762 0.158 0.000 1.492 112 H HN 0.716 nan 8.280 nan 0.000 0.499 113 A N 3.536 125.919 122.820 -0.730 0.000 2.374 113 A HA 0.480 4.800 4.320 -0.000 0.000 0.305 113 A C -0.537 176.689 177.584 -0.598 0.000 1.053 113 A CA -0.789 50.953 52.037 -0.491 0.000 0.726 113 A CB 1.211 20.073 19.000 -0.229 0.000 1.229 113 A HN 0.762 nan 8.150 nan 0.000 0.431 114 S N 1.140 116.693 115.700 -0.245 0.000 2.558 114 S HA 0.151 4.620 4.470 -0.000 0.000 0.291 114 S C 0.596 175.167 174.600 -0.049 0.000 1.306 114 S CA 0.804 58.981 58.200 -0.039 0.000 1.056 114 S CB 0.415 63.656 63.200 0.067 0.000 0.836 114 S HN 0.811 nan 8.310 nan 0.000 0.504 115 D N -0.520 119.886 120.400 0.011 0.000 2.431 115 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 115 D C 0.194 176.510 176.300 0.025 0.000 1.130 115 D CA -0.216 53.793 54.000 0.014 0.000 0.834 115 D CB 0.012 40.838 40.800 0.044 0.000 0.985 115 D HN 0.392 nan 8.370 nan 0.000 0.504 116 S N -1.519 114.199 115.700 0.031 0.000 2.595 116 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 116 S C 0.318 174.939 174.600 0.035 0.000 1.145 116 S CA -0.796 57.423 58.200 0.031 0.000 0.825 116 S CB 1.135 64.356 63.200 0.035 0.000 1.107 116 S HN -0.125 nan 8.310 nan 0.000 0.461 117 E N 0.473 120.692 120.200 0.032 0.000 2.204 117 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 117 E C 0.541 177.164 176.600 0.038 0.000 0.990 117 E CA 1.537 57.958 56.400 0.034 0.000 0.821 117 E CB -0.146 29.572 29.700 0.030 0.000 0.750 117 E HN 0.602 nan 8.360 nan 0.000 0.477 118 D N -0.071 120.351 120.400 0.036 0.000 2.120 118 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 118 D C 2.073 178.398 176.300 0.042 0.000 0.972 118 D CA 0.905 54.926 54.000 0.035 0.000 0.837 118 D CB -0.178 40.639 40.800 0.028 0.000 0.989 118 D HN -0.065 nan 8.370 nan 0.000 0.469 119 S N 0.810 116.539 115.700 0.048 0.000 2.359 119 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 119 S C 2.121 176.770 174.600 0.082 0.000 1.039 119 S CA 1.382 59.618 58.200 0.061 0.000 1.042 119 S CB -0.604 62.643 63.200 0.078 0.000 0.915 119 S HN 0.377 nan 8.310 nan 0.000 0.439 120 A N 1.893 124.763 122.820 0.082 0.000 1.870 120 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 120 A C 2.476 180.125 177.584 0.108 0.000 1.224 120 A CA 2.730 54.825 52.037 0.097 0.000 0.650 120 A CB -1.525 17.516 19.000 0.069 0.000 0.836 120 A HN 0.516 nan 8.150 nan 0.000 0.454 121 V N -0.928 119.034 119.914 0.081 0.000 2.407 121 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 121 V C 2.210 178.356 176.094 0.086 0.000 1.055 121 V CA 2.499 64.847 62.300 0.080 0.000 1.049 121 V CB -1.171 30.686 31.823 0.057 0.000 0.662 121 V HN 0.562 nan 8.190 nan 0.000 0.455 122 D N 0.753 121.193 120.400 0.068 0.000 2.078 122 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 122 D C 2.215 178.559 176.300 0.072 0.000 0.990 122 D CA 1.940 55.969 54.000 0.048 0.000 0.827 122 D CB -0.199 40.612 40.800 0.019 0.000 0.975 122 D HN 0.629 nan 8.370 nan 0.000 0.451 123 E N -0.197 120.070 120.200 0.112 0.000 2.085 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 123 E C 2.467 179.299 176.600 0.387 0.000 0.994 123 E CA 0.693 57.233 56.400 0.233 0.000 0.801 123 E CB -0.128 29.749 29.700 0.295 0.000 0.743 123 E HN 0.400 nan 8.360 nan 0.000 0.453 124 I N 1.475 122.240 120.570 0.325 0.000 2.264 124 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 124 I C 2.655 178.994 176.117 0.370 0.000 1.111 124 I CA 1.379 62.913 61.300 0.391 0.000 1.382 124 I CB -0.244 37.894 38.000 0.229 0.000 1.060 124 I HN 0.130 nan 8.210 nan 0.000 0.418 125 S N 0.567 116.393 115.700 0.209 0.000 2.406 125 S HA -0.050 4.419 4.470 -0.000 0.000 0.228 125 S C 1.979 176.621 174.600 0.070 0.000 1.020 125 S CA 0.555 58.839 58.200 0.140 0.000 0.965 125 S CB -0.654 62.592 63.200 0.077 0.000 0.798 125 S HN 0.394 nan 8.310 nan 0.000 0.488 126 I N -0.289 120.278 120.570 -0.006 0.000 2.226 126 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 126 I C 2.064 177.977 176.117 -0.341 0.000 1.100 126 I CA 1.515 62.663 61.300 -0.254 0.000 1.374 126 I CB -0.218 37.509 38.000 -0.455 0.000 1.057 126 I HN 0.375 nan 8.210 nan 0.000 0.413 127 W N -0.897 120.406 121.300 0.005 0.000 2.996 127 W HA 0.168 4.828 4.660 0.000 0.000 0.270 127 W C -0.012 176.218 176.519 -0.482 0.000 1.280 127 W CA -0.282 56.937 57.345 -0.210 0.000 1.549 127 W CB 0.363 29.697 29.460 -0.210 0.000 1.079 127 W HN -0.159 nan 8.180 nan 0.000 0.629 128 F N 0.839 120.962 119.950 0.289 0.000 3.050 128 F HA 0.331 4.858 4.527 -0.000 0.000 0.382 128 F C -2.518 173.355 175.800 0.122 0.000 1.246 128 F CA -2.057 56.063 58.000 0.200 0.000 1.217 128 F CB 0.360 39.466 39.000 0.176 0.000 1.795 128 F HN -0.366 nan 8.300 nan 0.000 0.622 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.175 63.100 0.126 0.000 0.800 129 P CB 0.000 31.739 31.700 0.065 0.000 0.726