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 3ihx_1_A DATA FIRST_RESID 6 DATA SEQUENCE HPIPNRPVLT RARASLPLVL YIDRFLGGVF SKRRIPKRTQ FGPVEGPLVR DATA SEQUENCE GSELKDCYIH LKVXXXXXXX XXXXXXXXLW FELSDETLCN WMMFVRPAQN DATA SEQUENCE HLEQNLVAYQ YGHHVYYTTI KNVEPKQELK VWYAASYAEF V 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.327 175.328 -0.002 0.000 0.993 6 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 6 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 7 P HA 0.518 nan 4.420 nan 0.000 0.269 7 P C -0.227 177.071 177.300 -0.002 0.000 1.209 7 P CA -0.212 62.886 63.100 -0.002 0.000 0.776 7 P CB 1.415 33.114 31.700 -0.002 0.000 0.876 8 I N 3.403 123.972 120.570 -0.002 0.000 2.476 8 I HA 0.189 4.359 4.170 -0.000 0.000 0.281 8 I C -1.707 174.408 176.117 -0.002 0.000 1.040 8 I CA -1.845 59.454 61.300 -0.003 0.000 1.094 8 I CB 1.822 39.820 38.000 -0.003 0.000 1.219 8 I HN 0.402 nan 8.210 nan 0.000 0.450 9 P HA 0.226 nan 4.420 nan 0.000 0.274 9 P C -0.700 176.599 177.300 -0.002 0.000 1.246 9 P CA -0.495 62.604 63.100 -0.002 0.000 0.795 9 P CB 0.586 32.284 31.700 -0.003 0.000 1.006 10 N N 1.043 119.742 118.700 -0.001 0.000 2.441 10 N HA 0.020 4.760 4.740 -0.000 0.000 0.251 10 N C 0.554 176.063 175.510 -0.001 0.000 1.242 10 N CA 0.136 53.186 53.050 -0.000 0.000 0.898 10 N CB 0.281 38.768 38.487 0.001 0.000 1.100 10 N HN 0.422 nan 8.380 nan 0.000 0.443 11 R N 1.777 122.276 120.500 -0.001 0.000 2.298 11 R HA 0.229 4.569 4.340 -0.000 0.000 0.310 11 R C -2.158 174.142 176.300 -0.001 0.000 1.068 11 R CA -1.119 54.980 56.100 -0.002 0.000 0.957 11 R CB 0.091 30.389 30.300 -0.002 0.000 1.003 11 R HN 0.338 nan 8.270 nan 0.000 0.454 12 P HA 0.011 nan 4.420 nan 0.000 0.267 12 P C -1.062 176.239 177.300 0.003 0.000 1.209 12 P CA -0.278 62.822 63.100 -0.000 0.000 0.763 12 P CB 0.843 32.541 31.700 -0.004 0.000 0.816 13 V N 4.878 124.796 119.914 0.006 0.000 2.498 13 V HA 0.200 4.320 4.120 -0.000 0.000 0.279 13 V C 0.661 176.764 176.094 0.015 0.000 1.048 13 V CA -0.261 62.045 62.300 0.011 0.000 0.967 13 V CB 0.453 32.283 31.823 0.012 0.000 0.988 13 V HN 0.380 nan 8.190 nan 0.000 0.473 14 L N 3.410 124.645 121.223 0.020 0.000 2.365 14 L HA 0.560 4.900 4.340 -0.000 0.000 0.267 14 L C 0.946 177.842 176.870 0.044 0.000 1.033 14 L CA -0.749 54.109 54.840 0.029 0.000 0.802 14 L CB 1.735 43.809 42.059 0.026 0.000 1.267 14 L HN 0.761 nan 8.230 nan 0.000 0.457 15 T N -2.109 112.482 114.554 0.062 0.000 2.855 15 T HA 0.111 4.461 4.350 -0.000 0.000 0.314 15 T C 1.344 176.094 174.700 0.083 0.000 1.077 15 T CA 0.255 62.400 62.100 0.074 0.000 1.095 15 T CB 0.795 69.725 68.868 0.103 0.000 0.987 15 T HN 0.765 nan 8.240 nan 0.000 0.546 16 R N 1.499 122.040 120.500 0.068 0.000 2.094 16 R HA -0.025 4.315 4.340 -0.000 0.000 0.239 16 R C 2.963 179.329 176.300 0.111 0.000 1.137 16 R CA 2.614 58.755 56.100 0.068 0.000 0.943 16 R CB -1.848 28.477 30.300 0.041 0.000 0.850 16 R HN 1.084 nan 8.270 nan 0.000 0.433 17 A N 1.157 124.054 122.820 0.127 0.000 1.917 17 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 17 A C 2.501 180.307 177.584 0.371 0.000 1.182 17 A CA 1.875 54.038 52.037 0.210 0.000 0.633 17 A CB -0.422 18.662 19.000 0.139 0.000 0.819 17 A HN 0.665 nan 8.150 nan 0.000 0.448 18 R N -0.718 119.965 120.500 0.306 0.000 2.090 18 R HA 0.070 4.410 4.340 -0.000 0.000 0.228 18 R C 2.280 178.644 176.300 0.107 0.000 1.110 18 R CA 1.079 57.286 56.100 0.179 0.000 0.973 18 R CB -0.373 29.965 30.300 0.063 0.000 0.869 18 R HN 0.475 nan 8.270 nan 0.000 0.440 19 A N 1.059 123.937 122.820 0.097 0.000 2.119 19 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 19 A C 1.922 179.541 177.584 0.059 0.000 1.152 19 A CA 1.057 53.128 52.037 0.056 0.000 0.708 19 A CB -0.135 18.892 19.000 0.046 0.000 0.805 19 A HN 0.351 nan 8.150 nan 0.000 0.460 20 S N -0.899 114.873 115.700 0.120 0.000 2.593 20 S HA 0.234 4.703 4.470 -0.000 0.000 0.217 20 S C 0.376 175.024 174.600 0.080 0.000 0.966 20 S CA -0.348 57.940 58.200 0.146 0.000 0.914 20 S CB -0.637 62.702 63.200 0.231 0.000 0.776 20 S HN 0.307 nan 8.310 nan 0.000 0.523 21 L N 3.357 124.554 121.223 -0.044 0.000 2.462 21 L HA 0.398 4.737 4.340 -0.000 0.000 0.272 21 L C -2.514 174.119 176.870 -0.394 0.000 1.166 21 L CA -1.688 52.906 54.840 -0.410 0.000 0.880 21 L CB -0.117 41.819 42.059 -0.205 0.000 1.142 21 L HN -0.014 nan 8.230 nan 0.000 0.473 22 P HA -0.008 nan 4.420 nan 0.000 0.265 22 P C 0.876 178.069 177.300 -0.177 0.000 1.187 22 P CA 0.033 62.959 63.100 -0.289 0.000 0.766 22 P CB 0.521 32.060 31.700 -0.268 0.000 0.820 23 L N 2.704 123.876 121.223 -0.084 0.000 2.187 23 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 23 L C 2.103 178.968 176.870 -0.009 0.000 1.100 23 L CA 1.029 55.846 54.840 -0.039 0.000 0.765 23 L CB -0.393 41.654 42.059 -0.021 0.000 0.904 23 L HN 0.248 nan 8.230 nan 0.000 0.437 24 V N 0.092 120.003 119.914 -0.006 0.000 2.688 24 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 24 V C 1.059 177.178 176.094 0.042 0.000 1.084 24 V CA 1.135 63.457 62.300 0.036 0.000 1.103 24 V CB -0.391 31.474 31.823 0.070 0.000 0.688 24 V HN 0.226 nan 8.190 nan 0.000 0.480 25 L N -1.628 119.575 121.223 -0.033 0.000 2.283 25 L HA 0.631 4.970 4.340 -0.000 0.000 0.259 25 L C -0.815 176.087 176.870 0.053 0.000 1.027 25 L CA -1.153 53.650 54.840 -0.062 0.000 0.828 25 L CB 2.086 43.964 42.059 -0.302 0.000 1.380 25 L HN 0.238 nan 8.230 nan 0.000 0.425 26 Y N -1.404 118.875 120.300 -0.035 0.000 2.609 26 Y HA 0.720 5.270 4.550 -0.000 0.000 0.336 26 Y C -1.259 174.655 175.900 0.023 0.000 1.129 26 Y CA -1.257 56.823 58.100 -0.034 0.000 1.040 26 Y CB 0.944 39.389 38.460 -0.024 0.000 1.310 26 Y HN 0.282 nan 8.280 nan 0.000 0.460 27 I N 2.694 123.290 120.570 0.044 0.000 2.396 27 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 27 I C -0.635 175.570 176.117 0.147 0.000 0.999 27 I CA -0.337 60.956 61.300 -0.012 0.000 1.310 27 I CB 1.075 38.946 38.000 -0.215 0.000 1.404 27 I HN 0.609 nan 8.210 nan 0.000 0.496 28 D N 6.007 126.493 120.400 0.145 0.000 2.373 28 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 28 D C 1.110 177.419 176.300 0.014 0.000 1.091 28 D CA -0.326 53.751 54.000 0.129 0.000 0.840 28 D CB 1.069 41.859 40.800 -0.016 0.000 1.060 28 D HN 0.413 nan 8.370 nan 0.000 0.502 29 R N 2.414 122.832 120.500 -0.137 0.000 2.136 29 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 29 R C 1.526 177.624 176.300 -0.337 0.000 1.131 29 R CA 1.980 57.858 56.100 -0.371 0.000 0.937 29 R CB -0.212 29.613 30.300 -0.792 0.000 0.863 29 R HN 0.487 nan 8.270 nan 0.000 0.435 30 F N -0.266 119.684 119.950 -0.000 0.000 2.367 30 F HA -0.009 4.518 4.527 0.000 0.000 0.298 30 F C 2.099 177.912 175.800 0.022 0.000 1.094 30 F CA 0.591 58.593 58.000 0.003 0.000 1.409 30 F CB -0.138 38.852 39.000 -0.015 0.000 1.064 30 F HN -0.039 nan 8.300 nan 0.000 0.528 31 L N -0.769 120.577 121.223 0.205 0.000 2.298 31 L HA 0.377 4.717 4.340 -0.000 0.000 0.209 31 L C 0.911 177.898 176.870 0.197 0.000 1.084 31 L CA 0.437 55.390 54.840 0.188 0.000 0.816 31 L CB -0.614 41.544 42.059 0.165 0.000 0.967 31 L HN 0.236 nan 8.230 nan 0.000 0.460 32 G N -0.312 108.596 108.800 0.179 0.000 2.777 32 G HA2 0.273 4.233 3.960 -0.000 0.000 0.686 32 G HA3 0.273 4.233 3.960 -0.000 0.000 0.686 32 G C 0.049 175.093 174.900 0.241 0.000 1.177 32 G CA -0.503 44.698 45.100 0.168 0.000 0.775 32 G HN 0.697 nan 8.290 nan 0.000 0.613 33 G N -1.204 107.702 108.800 0.178 0.000 2.756 33 G HA2 0.341 4.301 3.960 -0.000 0.000 0.678 33 G HA3 0.341 4.301 3.960 -0.000 0.000 0.678 33 G C -0.189 174.771 174.900 0.100 0.000 1.349 33 G CA 0.096 45.267 45.100 0.119 0.000 0.847 33 G HN 2.054 nan 8.290 nan 0.000 0.548 34 V N 0.451 120.319 119.914 -0.076 0.000 2.532 34 V HA 0.841 4.961 4.120 -0.000 0.000 0.295 34 V C 0.091 175.928 176.094 -0.429 0.000 1.041 34 V CA -0.308 61.914 62.300 -0.129 0.000 0.926 34 V CB 1.279 33.086 31.823 -0.026 0.000 0.992 34 V HN 0.689 nan 8.190 nan 0.000 0.457 35 F N 0.495 120.135 119.950 -0.516 0.000 2.664 35 F HA 0.774 5.301 4.527 -0.000 0.000 0.329 35 F C 0.549 176.086 175.800 -0.439 0.000 1.090 35 F CA -0.474 57.222 58.000 -0.505 0.000 0.978 35 F CB 1.743 40.304 39.000 -0.731 0.000 1.378 35 F HN 0.539 nan 8.300 nan 0.000 0.495 36 S N 0.043 115.766 115.700 0.039 0.000 2.489 36 S HA 0.582 5.052 4.470 -0.000 0.000 0.291 36 S C 0.796 175.569 174.600 0.288 0.000 1.151 36 S CA -0.130 58.137 58.200 0.112 0.000 1.082 36 S CB 1.212 64.479 63.200 0.112 0.000 1.019 36 S HN 0.769 nan 8.310 nan 0.000 0.492 37 K N 0.844 121.423 120.400 0.299 0.000 2.097 37 K HA 0.391 4.711 4.320 -0.000 0.000 0.205 37 K C 1.356 178.045 176.600 0.148 0.000 1.050 37 K CA 2.077 58.515 56.287 0.251 0.000 0.938 37 K CB -1.027 31.573 32.500 0.166 0.000 0.718 37 K HN 1.340 nan 8.250 nan 0.000 0.442 38 R N -1.629 118.944 120.500 0.122 0.000 2.987 38 R HA 0.782 5.122 4.340 -0.000 0.000 0.248 38 R C 0.483 176.836 176.300 0.088 0.000 1.264 38 R CA 0.093 56.246 56.100 0.087 0.000 1.026 38 R CB -0.475 29.863 30.300 0.063 0.000 1.286 38 R HN 1.034 nan 8.270 nan 0.000 0.483 39 R N -0.281 120.261 120.500 0.069 0.000 2.522 39 R HA 0.617 4.957 4.340 -0.000 0.000 0.284 39 R C 0.606 176.949 176.300 0.071 0.000 1.032 39 R CA 0.533 56.672 56.100 0.065 0.000 1.049 39 R CB -1.162 29.167 30.300 0.049 0.000 0.956 39 R HN 2.075 nan 8.270 nan 0.000 0.422 40 I N 3.087 123.708 120.570 0.084 0.000 2.390 40 I HA 0.620 4.790 4.170 -0.000 0.000 0.283 40 I C -2.463 173.697 176.117 0.071 0.000 1.016 40 I CA -3.241 58.116 61.300 0.096 0.000 1.151 40 I CB 1.444 39.545 38.000 0.169 0.000 1.293 40 I HN 0.743 nan 8.210 nan 0.000 0.458 41 P HA 0.186 nan 4.420 nan 0.000 0.272 41 P C -0.045 177.274 177.300 0.031 0.000 1.230 41 P CA -0.454 62.663 63.100 0.029 0.000 0.788 41 P CB 0.606 32.311 31.700 0.009 0.000 0.949 42 K N 2.074 122.492 120.400 0.031 0.000 2.494 42 K HA -0.069 4.251 4.320 -0.000 0.000 0.273 42 K C 0.441 177.050 176.600 0.016 0.000 0.970 42 K CA 0.328 56.635 56.287 0.033 0.000 0.963 42 K CB 0.031 32.548 32.500 0.028 0.000 0.913 42 K HN 0.491 nan 8.250 nan 0.000 0.502 43 R N -0.217 120.297 120.500 0.023 0.000 3.423 43 R HA -0.127 4.213 4.340 -0.000 0.000 0.271 43 R C -0.935 175.347 176.300 -0.029 0.000 1.093 43 R CA 0.707 56.810 56.100 0.005 0.000 0.730 43 R CB -2.844 27.448 30.300 -0.014 0.000 1.190 43 R HN 0.478 nan 8.270 nan 0.000 0.437 44 T N 1.218 115.749 114.554 -0.039 0.000 2.767 44 T HA 0.234 4.583 4.350 -0.000 0.000 0.284 44 T C -0.072 174.505 174.700 -0.205 0.000 0.973 44 T CA -0.534 61.475 62.100 -0.151 0.000 0.996 44 T CB 1.953 70.710 68.868 -0.185 0.000 0.927 44 T HN 0.238 nan 8.240 nan 0.000 0.456 45 Q N 3.691 123.349 119.800 -0.237 0.000 2.303 45 Q HA 0.421 4.760 4.340 -0.000 0.000 0.257 45 Q C -1.381 174.503 176.000 -0.195 0.000 0.941 45 Q CA -0.472 55.256 55.803 -0.124 0.000 0.931 45 Q CB 0.446 29.131 28.738 -0.087 0.000 1.215 45 Q HN 0.499 nan 8.270 nan 0.000 0.437 46 F N 1.688 121.778 119.950 0.233 0.000 2.440 46 F HA 0.807 5.334 4.527 -0.000 0.000 0.328 46 F C 1.020 176.952 175.800 0.221 0.000 1.070 46 F CA 0.563 58.735 58.000 0.286 0.000 1.011 46 F CB 2.121 41.381 39.000 0.433 0.000 1.226 46 F HN 0.787 nan 8.300 nan 0.000 0.491 47 G N 1.377 110.384 108.800 0.344 0.000 2.343 47 G HA2 0.221 4.181 3.960 -0.000 0.000 0.465 47 G HA3 0.221 4.181 3.960 -0.000 0.000 0.465 47 G C -3.317 171.495 174.900 -0.147 0.000 1.282 47 G CA -1.356 43.665 45.100 -0.132 0.000 0.996 47 G HN 0.451 nan 8.290 nan 0.000 0.521 48 P HA 0.517 nan 4.420 nan 0.000 0.277 48 P C 0.299 177.252 177.300 -0.579 0.000 1.240 48 P CA -0.590 62.062 63.100 -0.748 0.000 0.798 48 P CB 1.062 32.405 31.700 -0.594 0.000 0.979 49 V N 2.117 121.601 119.914 -0.717 0.000 2.644 49 V HA -0.046 4.074 4.120 -0.000 0.000 0.305 49 V C 0.748 176.405 176.094 -0.728 0.000 1.053 49 V CA 0.764 62.553 62.300 -0.850 0.000 1.186 49 V CB -0.775 30.415 31.823 -1.054 0.000 0.895 49 V HN 0.529 nan 8.190 nan 0.000 0.490 50 E N 2.748 122.560 120.200 -0.646 0.000 2.266 50 E HA 0.779 5.129 4.350 -0.000 0.000 0.268 50 E C 0.136 176.500 176.600 -0.393 0.000 0.879 50 E CA -0.373 55.794 56.400 -0.388 0.000 0.762 50 E CB 2.441 32.021 29.700 -0.200 0.000 1.199 50 E HN 0.945 nan 8.360 nan 0.000 0.422 51 G N 2.040 110.743 108.800 -0.162 0.000 2.320 51 G HA2 0.202 4.162 3.960 -0.000 0.000 0.297 51 G HA3 0.202 4.162 3.960 -0.000 0.000 0.297 51 G C -3.108 171.889 174.900 0.161 0.000 1.344 51 G CA -0.985 44.083 45.100 -0.052 0.000 0.851 51 G HN 0.287 nan 8.290 nan 0.000 0.567 52 P HA 0.515 nan 4.420 nan 0.000 0.271 52 P C -0.283 177.101 177.300 0.140 0.000 1.218 52 P CA -0.279 62.883 63.100 0.102 0.000 0.780 52 P CB 0.718 32.448 31.700 0.050 0.000 0.901 53 L N 1.904 123.154 121.223 0.046 0.000 2.343 53 L HA 0.756 5.096 4.340 -0.000 0.000 0.275 53 L C 0.874 177.748 176.870 0.007 0.000 1.056 53 L CA -0.318 54.496 54.840 -0.044 0.000 0.804 53 L CB 0.935 42.904 42.059 -0.150 0.000 1.203 53 L HN 0.245 nan 8.230 nan 0.000 0.440 54 V N 1.279 121.219 119.914 0.044 0.000 3.554 54 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 54 V C 0.586 176.754 176.094 0.124 0.000 1.435 54 V CA 0.025 62.364 62.300 0.066 0.000 0.978 54 V CB 1.331 33.190 31.823 0.059 0.000 1.144 54 V HN 0.578 nan 8.190 nan 0.000 0.479 55 R N -1.317 119.229 120.500 0.077 0.000 2.316 55 R HA 0.563 4.902 4.340 -0.000 0.000 0.201 55 R C 2.045 178.320 176.300 -0.042 0.000 0.888 55 R CA 1.953 58.106 56.100 0.089 0.000 1.041 55 R CB 0.114 30.423 30.300 0.015 0.000 1.115 55 R HN 2.971 nan 8.270 nan 0.000 0.559 56 G N -0.261 108.295 108.800 -0.406 0.000 2.420 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 56 G C 0.806 175.432 174.900 -0.457 0.000 1.117 56 G CA 0.362 44.932 45.100 -0.882 0.000 0.657 56 G HN 0.987 nan 8.290 nan 0.000 0.512 57 S N 1.730 117.284 115.700 -0.245 0.000 2.558 57 S HA 0.399 4.869 4.470 -0.000 0.000 0.287 57 S C 1.099 175.609 174.600 -0.150 0.000 1.321 57 S CA 1.791 59.899 58.200 -0.153 0.000 1.048 57 S CB 0.490 63.640 63.200 -0.083 0.000 0.844 57 S HN 2.175 nan 8.310 nan 0.000 0.512 58 E N -2.129 118.002 120.200 -0.115 0.000 2.131 58 E HA 0.045 4.395 4.350 -0.000 0.000 0.166 58 E C -0.349 176.203 176.600 -0.081 0.000 1.514 58 E CA 0.922 57.275 56.400 -0.079 0.000 0.646 58 E CB -2.461 27.215 29.700 -0.040 0.000 1.051 58 E HN 1.619 nan 8.360 nan 0.000 0.315 59 L N 1.733 122.871 121.223 -0.141 0.000 2.365 59 L HA 0.899 5.239 4.340 -0.000 0.000 0.273 59 L C 0.713 177.542 176.870 -0.069 0.000 1.000 59 L CA -0.932 53.850 54.840 -0.095 0.000 0.819 59 L CB 1.835 43.694 42.059 -0.334 0.000 1.284 59 L HN 0.429 nan 8.230 nan 0.000 0.418 60 K N 0.841 121.249 120.400 0.013 0.000 2.140 60 K HA 0.358 4.678 4.320 -0.000 0.000 0.237 60 K C -0.230 176.158 176.600 -0.353 0.000 1.045 60 K CA 0.014 56.208 56.287 -0.155 0.000 0.896 60 K CB 0.994 33.446 32.500 -0.080 0.000 1.122 60 K HN 0.863 nan 8.250 nan 0.000 0.503 61 D N -0.522 119.695 120.400 -0.305 0.000 2.395 61 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 61 D C 1.103 177.204 176.300 -0.331 0.000 1.110 61 D CA 0.113 53.936 54.000 -0.295 0.000 0.835 61 D CB -0.182 40.539 40.800 -0.132 0.000 0.965 61 D HN 0.378 nan 8.370 nan 0.000 0.505 62 C N 0.569 119.638 119.300 -0.384 0.000 2.437 62 C HA 0.026 4.486 4.460 -0.000 0.000 0.283 62 C C 0.670 175.646 174.990 -0.024 0.000 1.424 62 C CA -0.065 58.886 59.018 -0.111 0.000 1.782 62 C CB -2.075 25.731 27.740 0.110 0.000 1.833 62 C HN 0.342 nan 8.230 nan 0.000 0.532 63 Y N -2.389 117.912 120.300 0.002 0.000 2.677 63 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 63 Y C -0.412 175.444 175.900 -0.075 0.000 1.154 63 Y CA -2.296 55.800 58.100 -0.006 0.000 1.070 63 Y CB 0.015 38.495 38.460 0.033 0.000 1.294 63 Y HN -0.069 nan 8.280 nan 0.000 0.475 64 I N 2.246 122.938 120.570 0.203 0.000 2.836 64 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 64 I C -0.566 175.747 176.117 0.326 0.000 1.174 64 I CA -0.131 61.223 61.300 0.090 0.000 1.405 64 I CB 0.404 38.399 38.000 -0.008 0.000 1.385 64 I HN 0.633 nan 8.210 nan 0.000 0.594 65 H N 7.531 126.826 119.070 0.376 0.000 2.467 65 H HA 0.518 5.074 4.556 -0.000 0.000 0.326 65 H C -0.877 174.840 175.328 0.648 0.000 1.094 65 H CA -0.519 55.841 56.048 0.520 0.000 1.253 65 H CB 1.292 31.281 29.762 0.379 0.000 1.439 65 H HN 0.417 nan 8.280 nan 0.000 0.479 66 L N 2.227 123.936 121.223 0.810 0.000 2.406 66 L HA 0.399 4.739 4.340 -0.000 0.000 0.270 66 L C 0.379 177.393 176.870 0.240 0.000 0.982 66 L CA -0.921 54.291 54.840 0.620 0.000 0.843 66 L CB 1.227 43.674 42.059 0.647 0.000 1.225 66 L HN 0.543 nan 8.230 nan 0.000 0.412 67 K N 2.617 122.868 120.400 -0.247 0.000 2.249 67 K HA 0.846 5.166 4.320 -0.000 0.000 0.280 67 K C -0.296 176.079 176.600 -0.375 0.000 1.033 67 K CA 0.305 56.078 56.287 -0.856 0.000 0.946 67 K CB 1.061 32.777 32.500 -1.307 0.000 1.005 67 K HN 0.545 nan 8.250 nan 0.000 0.469 85 W N -0.010 121.152 121.300 -0.231 0.000 3.032 85 W HA 0.893 5.553 4.660 -0.000 0.000 0.341 85 W C -0.818 175.533 176.519 -0.281 0.000 1.202 85 W CA -0.804 56.410 57.345 -0.220 0.000 1.132 85 W CB 1.661 31.069 29.460 -0.087 0.000 1.465 85 W HN 0.548 nan 8.180 nan 0.000 0.576 86 F N 1.625 121.720 119.950 0.242 0.000 2.408 86 F HA 0.508 5.035 4.527 -0.000 0.000 0.344 86 F C 0.830 176.617 175.800 -0.022 0.000 1.112 86 F CA -0.914 57.118 58.000 0.054 0.000 1.096 86 F CB 0.709 39.689 39.000 -0.033 0.000 1.129 86 F HN 0.368 nan 8.300 nan 0.000 0.486 87 E N 5.145 125.424 120.200 0.132 0.000 2.028 87 E HA 0.491 4.840 4.350 -0.000 0.000 0.266 87 E C -0.494 175.935 176.600 -0.285 0.000 0.962 87 E CA -0.452 55.917 56.400 -0.053 0.000 0.784 87 E CB 0.005 29.742 29.700 0.061 0.000 1.114 87 E HN 0.770 nan 8.360 nan 0.000 0.414 88 L N 1.569 122.277 121.223 -0.858 0.000 3.035 88 L HA 0.343 4.683 4.340 -0.000 0.000 0.232 88 L C 2.098 178.723 176.870 -0.407 0.000 1.341 88 L CA 0.504 54.932 54.840 -0.688 0.000 1.177 88 L CB -0.094 41.519 42.059 -0.743 0.000 1.555 88 L HN 0.658 nan 8.230 nan 0.000 0.473 89 S N -0.388 115.217 115.700 -0.158 0.000 2.456 89 S HA -0.017 4.452 4.470 -0.000 0.000 0.224 89 S C 0.823 175.407 174.600 -0.028 0.000 1.035 89 S CA 0.461 58.680 58.200 0.031 0.000 0.940 89 S CB 0.280 63.545 63.200 0.108 0.000 0.799 89 S HN 0.373 nan 8.310 nan 0.000 0.508 90 D N 0.367 120.726 120.400 -0.070 0.000 2.481 90 D HA 0.322 4.962 4.640 -0.000 0.000 0.246 90 D C 0.058 176.315 176.300 -0.071 0.000 1.109 90 D CA -0.302 53.672 54.000 -0.044 0.000 0.845 90 D CB 1.332 42.120 40.800 -0.020 0.000 1.160 90 D HN 0.264 nan 8.370 nan 0.000 0.534 91 E N 0.979 121.153 120.200 -0.043 0.000 2.268 91 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 91 E C 1.504 178.109 176.600 0.009 0.000 0.995 91 E CA 1.074 57.463 56.400 -0.018 0.000 0.836 91 E CB 0.260 30.012 29.700 0.087 0.000 0.763 91 E HN 0.577 nan 8.360 nan 0.000 0.491 92 T N -2.653 111.906 114.554 0.008 0.000 3.113 92 T HA 0.086 4.435 4.350 -0.000 0.000 0.256 92 T C 1.609 176.308 174.700 -0.001 0.000 1.131 92 T CA 0.810 62.918 62.100 0.013 0.000 1.074 92 T CB 0.144 69.022 68.868 0.016 0.000 0.944 92 T HN 0.123 nan 8.240 nan 0.000 0.516 93 L N -0.738 120.472 121.223 -0.022 0.000 2.878 93 L HA 0.633 4.973 4.340 -0.000 0.000 0.253 93 L C 1.339 178.175 176.870 -0.057 0.000 1.135 93 L CA -0.490 54.334 54.840 -0.027 0.000 0.943 93 L CB -0.726 41.322 42.059 -0.018 0.000 1.307 93 L HN 0.526 nan 8.230 nan 0.000 0.545 94 C N -0.725 118.518 119.300 -0.096 0.000 2.407 94 C HA 0.828 5.288 4.460 -0.000 0.000 0.366 94 C C 1.087 175.993 174.990 -0.139 0.000 1.213 94 C CA 0.098 59.016 59.018 -0.166 0.000 2.011 94 C CB 1.046 28.634 27.740 -0.253 0.000 2.306 94 C HN 0.782 nan 8.230 nan 0.000 0.527 95 N N 0.184 118.760 118.700 -0.206 0.000 2.725 95 N HA 0.391 5.130 4.740 -0.000 0.000 0.312 95 N C 0.906 176.322 175.510 -0.157 0.000 1.295 95 N CA 0.063 53.042 53.050 -0.118 0.000 0.914 95 N CB 0.032 38.456 38.487 -0.105 0.000 1.177 95 N HN 0.992 nan 8.380 nan 0.000 0.601 96 W N -1.189 120.094 121.300 -0.028 0.000 2.364 96 W HA -0.135 4.524 4.660 -0.000 0.000 0.281 96 W C 1.197 177.742 176.519 0.044 0.000 1.219 96 W CA 1.257 58.667 57.345 0.108 0.000 1.220 96 W CB -1.012 28.492 29.460 0.074 0.000 1.127 96 W HN 0.536 nan 8.180 nan 0.000 0.556 97 M N 1.532 120.464 119.600 -1.114 0.000 2.346 97 M HA -0.210 4.269 4.480 -0.000 0.000 0.263 97 M C 2.416 178.427 176.300 -0.481 0.000 1.064 97 M CA 2.267 56.929 55.300 -1.064 0.000 1.083 97 M CB -0.745 31.010 32.600 -1.408 0.000 1.399 97 M HN 0.091 nan 8.290 nan 0.000 0.435 98 M N -1.160 118.152 119.600 -0.481 0.000 2.426 98 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 98 M C 0.824 176.905 176.300 -0.365 0.000 1.068 98 M CA 1.748 56.772 55.300 -0.459 0.000 1.066 98 M CB -0.637 31.605 32.600 -0.596 0.000 1.399 98 M HN 0.059 nan 8.290 nan 0.000 0.449 99 F N 0.535 120.466 119.950 -0.031 0.000 2.749 99 F HA 0.293 4.820 4.527 -0.000 0.000 0.300 99 F C 0.555 176.378 175.800 0.039 0.000 1.103 99 F CA -0.293 57.730 58.000 0.038 0.000 1.342 99 F CB 0.166 39.215 39.000 0.082 0.000 1.098 99 F HN -0.173 nan 8.300 nan 0.000 0.586 100 V N 2.713 122.724 119.914 0.161 0.000 2.405 100 V HA 0.143 4.263 4.120 -0.000 0.000 0.264 100 V C 0.509 176.647 176.094 0.073 0.000 1.048 100 V CA -0.614 61.761 62.300 0.125 0.000 0.966 100 V CB -0.003 31.927 31.823 0.179 0.000 1.015 100 V HN 0.106 nan 8.190 nan 0.000 0.477 101 R N 6.532 127.056 120.500 0.040 0.000 2.539 101 R HA 0.294 4.634 4.340 -0.000 0.000 0.275 101 R C -2.377 173.924 176.300 0.001 0.000 1.077 101 R CA -1.509 54.609 56.100 0.031 0.000 1.097 101 R CB 0.455 30.768 30.300 0.022 0.000 1.018 101 R HN 0.442 nan 8.270 nan 0.000 0.483 102 P HA 0.066 nan 4.420 nan 0.000 0.276 102 P C -0.762 176.552 177.300 0.023 0.000 1.253 102 P CA -0.177 62.971 63.100 0.081 0.000 0.766 102 P CB 1.023 32.833 31.700 0.182 0.000 0.845 103 A N 4.064 126.888 122.820 0.006 0.000 2.555 103 A HA -0.016 4.304 4.320 -0.000 0.000 0.233 103 A C 1.052 178.508 177.584 -0.213 0.000 1.060 103 A CA 0.516 52.504 52.037 -0.082 0.000 0.759 103 A CB -0.134 18.833 19.000 -0.055 0.000 0.995 103 A HN 0.542 nan 8.150 nan 0.000 0.506 104 Q N -0.310 119.360 119.800 -0.216 0.000 2.214 104 Q HA 0.163 4.503 4.340 -0.000 0.000 0.229 104 Q C -0.580 175.263 176.000 -0.263 0.000 0.835 104 Q CA 0.603 56.242 55.803 -0.275 0.000 0.953 104 Q CB 0.498 29.124 28.738 -0.187 0.000 1.131 104 Q HN 0.978 nan 8.270 nan 0.000 0.501 105 N N -2.731 115.828 118.700 -0.235 0.000 2.853 105 N HA 0.107 4.847 4.740 -0.000 0.000 0.258 105 N C 0.013 175.386 175.510 -0.228 0.000 1.444 105 N CA -0.665 52.236 53.050 -0.249 0.000 0.837 105 N CB 0.042 38.348 38.487 -0.301 0.000 1.489 105 N HN -0.001 nan 8.380 nan 0.000 0.529 106 H N -1.112 117.915 119.070 -0.071 0.000 2.546 106 H HA 0.229 4.785 4.556 -0.000 0.000 0.277 106 H C 0.971 176.286 175.328 -0.022 0.000 1.004 106 H CA 0.859 56.886 56.048 -0.035 0.000 1.231 106 H CB -0.152 29.600 29.762 -0.016 0.000 1.382 106 H HN 0.416 nan 8.280 nan 0.000 0.580 107 L N 0.581 121.535 121.223 -0.449 0.000 2.156 107 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 107 L C 2.309 179.124 176.870 -0.092 0.000 1.095 107 L CA 1.722 56.441 54.840 -0.202 0.000 0.770 107 L CB -0.222 41.686 42.059 -0.252 0.000 0.914 107 L HN 0.617 nan 8.230 nan 0.000 0.439 108 E N -0.725 119.407 120.200 -0.113 0.000 2.481 108 E HA -0.023 4.326 4.350 -0.000 0.000 0.198 108 E C 0.912 177.480 176.600 -0.053 0.000 1.027 108 E CA -0.278 56.077 56.400 -0.076 0.000 0.900 108 E CB 0.264 29.911 29.700 -0.088 0.000 0.993 108 E HN 0.337 nan 8.360 nan 0.000 0.482 109 Q N 1.522 121.303 119.800 -0.031 0.000 2.286 109 Q HA 0.104 4.444 4.340 -0.000 0.000 0.257 109 Q C -0.475 175.538 176.000 0.022 0.000 0.941 109 Q CA 0.086 55.889 55.803 -0.001 0.000 0.912 109 Q CB 0.677 29.434 28.738 0.032 0.000 1.192 109 Q HN 0.317 nan 8.270 nan 0.000 0.410 110 N N 3.460 122.170 118.700 0.017 0.000 2.036 110 N HA 0.193 4.933 4.740 -0.000 0.000 0.228 110 N C -0.875 174.671 175.510 0.060 0.000 1.368 110 N CA -0.087 52.987 53.050 0.040 0.000 0.846 110 N CB 0.464 38.969 38.487 0.031 0.000 1.145 110 N HN 0.312 nan 8.380 nan 0.000 0.502 111 L N 0.033 121.274 121.223 0.030 0.000 2.333 111 L HA 0.969 5.309 4.340 -0.000 0.000 0.263 111 L C -0.433 176.445 176.870 0.013 0.000 1.014 111 L CA -1.464 53.397 54.840 0.035 0.000 0.820 111 L CB 1.923 43.966 42.059 -0.027 0.000 1.352 111 L HN -0.047 nan 8.230 nan 0.000 0.421 112 V N 0.460 120.409 119.914 0.059 0.000 2.735 112 V HA 0.925 5.045 4.120 -0.000 0.000 0.310 112 V C -0.315 175.796 176.094 0.030 0.000 1.061 112 V CA -0.743 61.609 62.300 0.086 0.000 0.913 112 V CB 1.902 33.851 31.823 0.210 0.000 1.005 112 V HN 0.777 nan 8.190 nan 0.000 0.428 113 A N 3.518 126.314 122.820 -0.040 0.000 2.305 113 A HA 1.007 5.327 4.320 -0.000 0.000 0.322 113 A C -0.758 176.712 177.584 -0.190 0.000 1.187 113 A CA -0.353 51.615 52.037 -0.114 0.000 0.825 113 A CB 0.658 19.601 19.000 -0.095 0.000 1.164 113 A HN 2.007 nan 8.150 nan 0.000 0.498 114 Y N -2.447 117.692 120.300 -0.268 0.000 2.638 114 Y HA 0.735 5.285 4.550 -0.000 0.000 0.335 114 Y C -0.182 175.520 175.900 -0.330 0.000 1.155 114 Y CA -0.825 56.993 58.100 -0.471 0.000 1.046 114 Y CB 0.535 38.982 38.460 -0.022 0.000 1.303 114 Y HN 0.830 nan 8.280 nan 0.000 0.460 115 Q N 0.702 120.516 119.800 0.024 0.000 2.261 115 Q HA 0.525 4.865 4.340 -0.000 0.000 0.252 115 Q C -1.608 174.691 176.000 0.499 0.000 0.915 115 Q CA -0.130 55.833 55.803 0.266 0.000 0.915 115 Q CB 1.332 30.228 28.738 0.263 0.000 1.204 115 Q HN 0.986 nan 8.270 nan 0.000 0.421 116 Y N 1.313 121.839 120.300 0.377 0.000 2.921 116 Y HA 0.485 5.035 4.550 -0.000 0.000 0.246 116 Y C 1.469 177.483 175.900 0.189 0.000 1.030 116 Y CA 1.048 59.314 58.100 0.276 0.000 1.338 116 Y CB 0.484 39.090 38.460 0.244 0.000 1.493 116 Y HN 0.867 nan 8.280 nan 0.000 0.452 117 G N -0.468 108.438 108.800 0.176 0.000 3.311 117 G HA2 0.039 3.999 3.960 -0.000 0.000 0.169 117 G HA3 0.039 3.999 3.960 -0.000 0.000 0.169 117 G C 0.031 174.912 174.900 -0.030 0.000 1.852 117 G CA 0.184 45.241 45.100 -0.071 0.000 1.010 117 G HN 0.414 nan 8.290 nan 0.000 0.530 118 H N 0.200 119.286 119.070 0.027 0.000 2.555 118 H HA 0.306 4.862 4.556 -0.000 0.000 0.283 118 H C -0.120 174.968 175.328 -0.400 0.000 1.037 118 H CA 0.008 55.935 56.048 -0.201 0.000 1.169 118 H CB -0.412 29.168 29.762 -0.303 0.000 1.375 118 H HN 0.372 nan 8.280 nan 0.000 0.582 119 H N -1.527 117.661 119.070 0.198 0.000 2.907 119 H HA 0.533 5.088 4.556 -0.000 0.000 0.361 119 H C -0.599 174.782 175.328 0.088 0.000 1.194 119 H CA -0.878 55.234 56.048 0.106 0.000 1.152 119 H CB 1.973 31.729 29.762 -0.010 0.000 1.867 119 H HN -0.152 nan 8.280 nan 0.000 0.561 120 V N 1.571 121.475 119.914 -0.016 0.000 2.604 120 V HA 0.372 4.492 4.120 -0.000 0.000 0.305 120 V C -1.207 174.587 176.094 -0.500 0.000 1.043 120 V CA -0.678 61.546 62.300 -0.126 0.000 0.888 120 V CB 1.187 32.994 31.823 -0.027 0.000 0.995 120 V HN 0.608 nan 8.190 nan 0.000 0.429 121 Y N 2.252 122.344 120.300 -0.348 0.000 2.545 121 Y HA 0.675 5.225 4.550 -0.000 0.000 0.348 121 Y C -0.928 174.824 175.900 -0.247 0.000 1.002 121 Y CA -0.901 56.983 58.100 -0.360 0.000 1.039 121 Y CB 2.184 40.420 38.460 -0.373 0.000 1.271 121 Y HN 0.450 nan 8.280 nan 0.000 0.467 122 Y N 0.882 121.150 120.300 -0.053 0.000 2.335 122 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 122 Y C -0.163 175.830 175.900 0.155 0.000 0.977 122 Y CA -1.678 56.420 58.100 -0.004 0.000 1.114 122 Y CB 1.923 40.416 38.460 0.054 0.000 1.182 122 Y HN 0.425 nan 8.280 nan 0.000 0.463 123 T N 2.368 117.082 114.554 0.266 0.000 2.824 123 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 123 T C -0.167 174.664 174.700 0.217 0.000 0.993 123 T CA -0.880 61.370 62.100 0.249 0.000 0.967 123 T CB 0.929 69.975 68.868 0.296 0.000 0.960 123 T HN 0.602 nan 8.240 nan 0.000 0.441 124 T N 0.841 115.512 114.554 0.194 0.000 2.928 124 T HA 0.244 4.593 4.350 -0.000 0.000 0.305 124 T C 1.403 176.171 174.700 0.114 0.000 1.035 124 T CA -0.465 61.732 62.100 0.162 0.000 1.145 124 T CB -0.064 68.895 68.868 0.152 0.000 0.963 124 T HN 0.667 nan 8.240 nan 0.000 0.545 125 I N -1.975 118.655 120.570 0.102 0.000 4.057 125 I HA 0.484 4.654 4.170 -0.000 0.000 0.334 125 I C 0.379 176.536 176.117 0.067 0.000 1.308 125 I CA -0.623 60.727 61.300 0.083 0.000 1.125 125 I CB 0.146 38.199 38.000 0.089 0.000 1.034 125 I HN 0.358 nan 8.210 nan 0.000 0.401 126 K N 1.362 121.802 120.400 0.068 0.000 2.395 126 K HA 0.427 4.747 4.320 -0.000 0.000 0.247 126 K C -0.784 175.851 176.600 0.058 0.000 0.973 126 K CA -0.901 55.420 56.287 0.057 0.000 0.828 126 K CB 1.387 33.919 32.500 0.054 0.000 1.272 126 K HN -0.047 nan 8.250 nan 0.000 0.439 127 N N 1.333 120.062 118.700 0.049 0.000 2.452 127 N HA 0.064 4.804 4.740 -0.000 0.000 0.266 127 N C -0.768 174.775 175.510 0.056 0.000 1.175 127 N CA 0.068 53.148 53.050 0.049 0.000 0.945 127 N CB 0.754 39.265 38.487 0.040 0.000 1.063 127 N HN 0.153 nan 8.380 nan 0.000 0.472 128 V N 1.101 121.055 119.914 0.067 0.000 2.481 128 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 128 V C 0.860 176.997 176.094 0.072 0.000 1.042 128 V CA -0.688 61.653 62.300 0.068 0.000 0.928 128 V CB 1.080 32.951 31.823 0.080 0.000 0.986 128 V HN 0.717 nan 8.190 nan 0.000 0.462 129 E N 5.666 125.908 120.200 0.070 0.000 2.250 129 E HA 0.627 4.976 4.350 -0.000 0.000 0.269 129 E C -2.751 173.910 176.600 0.102 0.000 1.018 129 E CA -2.276 54.170 56.400 0.076 0.000 0.873 129 E CB 0.509 30.249 29.700 0.065 0.000 1.134 129 E HN 0.653 nan 8.360 nan 0.000 0.403 130 P HA 0.250 nan 4.420 nan 0.000 0.266 130 P C 0.170 177.573 177.300 0.172 0.000 1.195 130 P CA 2.018 65.202 63.100 0.141 0.000 0.768 130 P CB 0.634 32.399 31.700 0.108 0.000 0.838 131 K N -1.497 119.060 120.400 0.261 0.000 3.230 131 K HA -0.144 4.176 4.320 -0.000 0.000 0.285 131 K C 0.216 177.058 176.600 0.403 0.000 1.196 131 K CA 1.939 58.415 56.287 0.315 0.000 0.838 131 K CB -2.838 29.757 32.500 0.158 0.000 1.262 131 K HN 0.942 nan 8.250 nan 0.000 0.492 132 Q N 0.270 120.266 119.800 0.326 0.000 2.316 132 Q HA 0.672 5.012 4.340 -0.000 0.000 0.264 132 Q C -0.087 175.839 176.000 -0.125 0.000 0.987 132 Q CA -0.004 55.894 55.803 0.159 0.000 0.852 132 Q CB 1.157 29.937 28.738 0.071 0.000 1.287 132 Q HN 1.191 nan 8.270 nan 0.000 0.448 133 E N 1.932 121.860 120.200 -0.453 0.000 2.316 133 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 133 E C -0.892 175.418 176.600 -0.483 0.000 1.029 133 E CA -0.357 55.400 56.400 -1.071 0.000 0.871 133 E CB 0.532 29.632 29.700 -1.000 0.000 1.022 133 E HN 0.667 nan 8.360 nan 0.000 0.418 134 L N 5.085 126.045 121.223 -0.438 0.000 2.367 134 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 134 L C 0.230 176.997 176.870 -0.172 0.000 1.129 134 L CA 0.084 54.799 54.840 -0.208 0.000 0.839 134 L CB 0.386 42.353 42.059 -0.152 0.000 1.133 134 L HN 0.514 nan 8.230 nan 0.000 0.453 135 K N 3.469 123.799 120.400 -0.117 0.000 2.535 135 K HA 0.458 4.777 4.320 -0.000 0.000 0.250 135 K C -1.393 175.147 176.600 -0.099 0.000 0.948 135 K CA -0.551 55.674 56.287 -0.104 0.000 0.796 135 K CB 2.972 35.416 32.500 -0.094 0.000 1.216 135 K HN 0.284 nan 8.250 nan 0.000 0.432 136 V N 3.591 123.417 119.914 -0.147 0.000 2.630 136 V HA 0.659 4.779 4.120 -0.000 0.000 0.305 136 V C -1.220 174.850 176.094 -0.039 0.000 1.046 136 V CA -0.486 61.658 62.300 -0.260 0.000 0.934 136 V CB 1.531 32.884 31.823 -0.784 0.000 1.003 136 V HN 0.821 nan 8.190 nan 0.000 0.451 137 W N 4.752 125.875 121.300 -0.294 0.000 3.025 137 W HA 0.438 5.099 4.660 0.000 0.000 0.343 137 W C -1.536 174.892 176.519 -0.152 0.000 1.246 137 W CA -1.028 56.133 57.345 -0.306 0.000 1.178 137 W CB 1.442 30.797 29.460 -0.174 0.000 1.463 137 W HN 0.587 nan 8.180 nan 0.000 0.578 138 Y N 2.272 122.274 120.300 -0.497 0.000 2.811 138 Y HA 0.189 4.739 4.550 -0.000 0.000 0.334 138 Y C 1.100 177.085 175.900 0.142 0.000 1.247 138 Y CA 0.456 58.484 58.100 -0.119 0.000 1.526 138 Y CB 0.080 38.388 38.460 -0.253 0.000 1.284 138 Y HN 0.272 nan 8.280 nan 0.000 0.586 139 A N 2.696 125.752 122.820 0.392 0.000 2.388 139 A HA 0.490 4.809 4.320 -0.000 0.000 0.257 139 A C 1.329 179.091 177.584 0.298 0.000 1.095 139 A CA -0.056 52.175 52.037 0.323 0.000 0.791 139 A CB 0.274 19.474 19.000 0.334 0.000 1.029 139 A HN 1.019 nan 8.150 nan 0.000 0.489 140 A N 2.210 125.161 122.820 0.219 0.000 1.903 140 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 140 A C 2.558 180.222 177.584 0.134 0.000 1.191 140 A CA 3.162 55.300 52.037 0.169 0.000 0.638 140 A CB -1.357 17.719 19.000 0.127 0.000 0.823 140 A HN 1.631 nan 8.150 nan 0.000 0.451 141 S N -1.920 113.861 115.700 0.135 0.000 2.368 141 S HA -0.180 4.289 4.470 -0.000 0.000 0.225 141 S C 1.969 176.650 174.600 0.134 0.000 1.030 141 S CA 1.672 59.938 58.200 0.110 0.000 0.999 141 S CB -0.583 62.675 63.200 0.097 0.000 0.844 141 S HN 0.655 nan 8.310 nan 0.000 0.459 142 Y N 2.068 122.413 120.300 0.076 0.000 2.224 142 Y HA 0.069 4.619 4.550 -0.000 0.000 0.289 142 Y C 2.670 178.517 175.900 -0.087 0.000 1.146 142 Y CA 0.746 58.876 58.100 0.051 0.000 1.182 142 Y CB -0.616 37.946 38.460 0.170 0.000 0.983 142 Y HN 0.295 nan 8.280 nan 0.000 0.524 143 A N 0.354 123.133 122.820 -0.069 0.000 1.978 143 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 143 A C 2.160 179.600 177.584 -0.239 0.000 1.170 143 A CA 2.193 54.067 52.037 -0.272 0.000 0.636 143 A CB -1.317 17.688 19.000 0.007 0.000 0.810 143 A HN 0.587 nan 8.150 nan 0.000 0.448 144 E N -1.504 118.622 120.200 -0.123 0.000 2.051 144 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 144 E C 2.259 178.757 176.600 -0.169 0.000 0.991 144 E CA 2.033 58.371 56.400 -0.102 0.000 0.799 144 E CB -1.602 28.074 29.700 -0.039 0.000 0.748 144 E HN 1.265 nan 8.360 nan 0.000 0.449 145 F N 0.883 120.687 119.950 -0.243 0.000 2.186 145 F HA 0.403 4.930 4.527 -0.000 0.000 0.299 145 F C 2.117 177.704 175.800 -0.355 0.000 1.090 145 F CA 1.295 59.128 58.000 -0.279 0.000 1.307 145 F CB -1.092 37.736 39.000 -0.286 0.000 1.019 145 F HN 0.531 nan 8.300 nan 0.000 0.489 146 V N 0.000 119.609 119.914 -0.509 0.000 2.409 146 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 146 V CA 0.000 62.047 62.300 -0.423 0.000 1.235 146 V CB 0.000 31.390 31.823 -0.722 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556