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 3hou_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.097 176.094 0.005 0.000 1.182 3 V CA 0.000 62.303 62.300 0.006 0.000 1.235 3 V CB 0.000 31.826 31.823 0.005 0.000 1.184 4 S N 0.827 116.528 115.700 0.002 0.000 2.310 4 S HA 0.464 4.934 4.470 0.000 0.000 0.176 4 S C 0.873 175.474 174.600 0.001 0.000 1.002 4 S CA 1.030 59.230 58.200 -0.001 0.000 1.105 4 S CB 0.082 63.277 63.200 -0.008 0.000 0.852 4 S HN 1.486 nan 8.310 nan 0.000 0.475 5 T N 0.938 115.491 114.554 -0.002 0.000 3.770 5 T HA 0.052 4.402 4.350 0.000 0.000 0.220 5 T C -0.621 174.068 174.700 -0.017 0.000 0.579 5 T CA 0.048 62.149 62.100 0.002 0.000 0.910 5 T CB -0.677 68.195 68.868 0.007 0.000 1.358 5 T HN 0.367 nan 8.240 nan 0.000 0.492 6 S N 1.956 117.649 115.700 -0.011 0.000 2.641 6 S HA 0.690 5.160 4.470 0.000 0.000 0.251 6 S C 0.294 174.854 174.600 -0.066 0.000 1.332 6 S CA 0.762 58.941 58.200 -0.034 0.000 0.968 6 S CB 0.980 64.178 63.200 -0.004 0.000 0.987 6 S HN 1.069 nan 8.310 nan 0.000 0.587 7 T N 1.651 116.124 114.554 -0.135 0.000 3.829 7 T HA 0.277 4.627 4.350 0.000 0.000 0.332 7 T C 0.176 174.583 174.700 -0.489 0.000 0.845 7 T CA -0.201 61.721 62.100 -0.297 0.000 1.010 7 T CB -0.863 67.722 68.868 -0.471 0.000 1.051 7 T HN 0.916 nan 8.240 nan 0.000 0.465 8 F N 2.686 122.597 119.950 -0.065 0.000 2.809 8 F HA -0.230 4.297 4.527 0.000 0.000 0.225 8 F C 0.260 176.037 175.800 -0.038 0.000 1.041 8 F CA 1.341 59.314 58.000 -0.046 0.000 0.760 8 F CB -1.841 37.101 39.000 -0.098 0.000 0.706 8 F HN 0.785 nan 8.300 nan 0.000 0.689 9 Q N -0.770 118.919 119.800 -0.185 0.000 2.380 9 Q HA 0.459 4.799 4.340 0.000 0.000 0.245 9 Q C -1.073 174.853 176.000 -0.123 0.000 0.893 9 Q CA -0.331 55.410 55.803 -0.104 0.000 0.922 9 Q CB 1.370 30.031 28.738 -0.128 0.000 1.432 9 Q HN 0.320 nan 8.270 nan 0.000 0.434 10 T N 0.178 114.697 114.554 -0.058 0.000 3.053 10 T HA 0.601 4.951 4.350 0.000 0.000 0.363 10 T C -0.265 174.412 174.700 -0.039 0.000 1.239 10 T CA -0.877 61.190 62.100 -0.055 0.000 1.071 10 T CB 0.226 69.072 68.868 -0.036 0.000 1.089 10 T HN 0.730 nan 8.240 nan 0.000 0.527 11 R N 1.790 122.262 120.500 -0.046 0.000 2.441 11 R HA 0.444 4.784 4.340 0.000 0.000 0.284 11 R C 0.147 176.431 176.300 -0.028 0.000 1.070 11 R CA -0.897 55.184 56.100 -0.032 0.000 1.047 11 R CB 0.519 30.798 30.300 -0.034 0.000 1.016 11 R HN 0.505 nan 8.270 nan 0.000 0.477 12 R N 1.994 122.482 120.500 -0.019 0.000 2.504 12 R HA -0.081 4.259 4.340 0.000 0.000 0.291 12 R C -0.349 175.940 176.300 -0.018 0.000 0.974 12 R CA 0.012 56.102 56.100 -0.016 0.000 1.077 12 R CB 0.419 30.712 30.300 -0.011 0.000 0.926 12 R HN 0.743 nan 8.270 nan 0.000 0.407 13 R N 3.994 124.484 120.500 -0.017 0.000 4.556 13 R HA 0.071 4.412 4.340 0.000 0.000 0.197 13 R C 0.125 176.417 176.300 -0.013 0.000 1.791 13 R CA 0.074 56.163 56.100 -0.017 0.000 1.526 13 R CB -0.254 30.035 30.300 -0.017 0.000 1.410 13 R HN 0.413 nan 8.270 nan 0.000 0.826 14 R N 1.896 122.388 120.500 -0.012 0.000 3.425 14 R HA -0.061 4.279 4.340 0.000 0.000 0.213 14 R C 0.563 176.857 176.300 -0.009 0.000 1.890 14 R CA 0.411 56.505 56.100 -0.009 0.000 1.589 14 R CB -0.695 29.600 30.300 -0.008 0.000 1.095 14 R HN 0.550 nan 8.270 nan 0.000 0.547 15 L N 0.371 121.588 121.223 -0.010 0.000 5.009 15 L HA -0.407 3.933 4.340 0.000 0.000 0.408 15 L C 0.592 177.456 176.870 -0.009 0.000 1.957 15 L CA 2.666 57.500 54.840 -0.009 0.000 1.825 15 L CB -0.969 41.086 42.059 -0.008 0.000 1.695 15 L HN 0.494 nan 8.230 nan 0.000 0.623 16 K N 0.948 121.343 120.400 -0.009 0.000 3.271 16 K HA 0.044 4.364 4.320 0.000 0.000 0.281 16 K C 0.789 177.383 176.600 -0.010 0.000 1.000 16 K CA 0.617 56.899 56.287 -0.008 0.000 1.087 16 K CB -0.485 32.010 32.500 -0.007 0.000 1.214 16 K HN 0.620 nan 8.250 nan 0.000 0.313 17 K N -0.271 120.123 120.400 -0.011 0.000 2.826 17 K HA -0.095 4.225 4.320 0.000 0.000 0.220 17 K C -0.114 176.479 176.600 -0.012 0.000 0.914 17 K CA 0.421 56.700 56.287 -0.013 0.000 0.997 17 K CB -1.113 31.379 32.500 -0.014 0.000 0.829 17 K HN 0.316 nan 8.250 nan 0.000 0.469 18 V N -2.324 117.584 119.914 -0.010 0.000 2.483 18 V HA 0.695 4.815 4.120 0.000 0.000 0.297 18 V C 0.212 176.302 176.094 -0.008 0.000 1.027 18 V CA -0.775 61.519 62.300 -0.009 0.000 0.855 18 V CB 1.346 33.165 31.823 -0.007 0.000 0.995 18 V HN 0.196 nan 8.190 nan 0.000 0.424 19 E N 1.627 121.822 120.200 -0.008 0.000 1.306 19 E HA -0.078 4.272 4.350 0.000 0.000 0.217 19 E C 0.343 176.939 176.600 -0.007 0.000 1.057 19 E CA 0.583 56.978 56.400 -0.007 0.000 1.133 19 E CB -0.321 29.375 29.700 -0.007 0.000 4.662 19 E HN 0.964 nan 8.360 nan 0.000 0.697 20 E N 3.467 123.662 120.200 -0.009 0.000 2.757 20 E HA -0.101 4.249 4.350 0.000 0.000 0.238 20 E C -0.176 176.420 176.600 -0.007 0.000 1.057 20 E CA 0.624 57.019 56.400 -0.009 0.000 0.952 20 E CB -0.015 29.677 29.700 -0.012 0.000 0.934 20 E HN 0.366 nan 8.360 nan 0.000 0.518 21 E N 2.590 122.787 120.200 -0.005 0.000 2.973 21 E HA -0.020 4.330 4.350 0.000 0.000 0.279 21 E C 0.022 176.618 176.600 -0.007 0.000 1.473 21 E CA -0.114 56.282 56.400 -0.005 0.000 1.251 21 E CB 0.288 29.985 29.700 -0.004 0.000 1.063 21 E HN 0.689 nan 8.360 nan 0.000 0.685 22 E N 0.426 120.621 120.200 -0.009 0.000 2.267 22 E HA 0.274 4.624 4.350 0.000 0.000 0.258 22 E C -0.707 175.883 176.600 -0.018 0.000 1.074 22 E CA -0.808 55.585 56.400 -0.012 0.000 0.915 22 E CB 0.392 30.085 29.700 -0.012 0.000 1.186 22 E HN 0.206 nan 8.360 nan 0.000 0.439 23 N N -0.257 118.427 118.700 -0.026 0.000 2.466 23 N HA 0.739 5.479 4.740 0.000 0.000 0.294 23 N C -0.766 174.713 175.510 -0.052 0.000 1.129 23 N CA -0.570 52.452 53.050 -0.047 0.000 0.931 23 N CB 1.705 40.156 38.487 -0.061 0.000 1.193 23 N HN 0.706 nan 8.380 nan 0.000 0.500 24 A N -0.289 122.489 122.820 -0.070 0.000 3.251 24 A HA 0.726 5.046 4.320 0.000 0.000 0.303 24 A C -1.054 176.501 177.584 -0.049 0.000 1.144 24 A CA -0.064 51.944 52.037 -0.049 0.000 0.606 24 A CB -0.177 18.809 19.000 -0.024 0.000 1.494 24 A HN 0.552 nan 8.150 nan 0.000 0.653 25 A N 0.140 122.957 122.820 -0.006 0.000 2.640 25 A HA 0.466 4.786 4.320 0.000 0.000 0.282 25 A C 0.897 178.488 177.584 0.012 0.000 1.357 25 A CA 1.207 53.262 52.037 0.030 0.000 0.946 25 A CB -1.268 17.756 19.000 0.040 0.000 1.065 25 A HN 1.534 nan 8.150 nan 0.000 0.541 26 T N -3.166 111.381 114.554 -0.013 0.000 3.182 26 T HA 0.372 4.722 4.350 0.000 0.000 0.277 26 T C 0.503 175.186 174.700 -0.028 0.000 1.013 26 T CA -0.163 61.931 62.100 -0.009 0.000 0.900 26 T CB -0.752 68.112 68.868 -0.007 0.000 1.098 26 T HN 0.513 nan 8.240 nan 0.000 0.543 27 L N 0.205 121.387 121.223 -0.069 0.000 3.678 27 L HA -0.186 4.154 4.340 0.000 0.000 0.425 27 L C 0.224 177.029 176.870 -0.108 0.000 1.240 27 L CA 0.410 55.151 54.840 -0.165 0.000 0.876 27 L CB -1.489 40.459 42.059 -0.185 0.000 1.766 27 L HN 0.544 nan 8.230 nan 0.000 0.917 28 Q N 1.053 120.796 119.800 -0.096 0.000 2.644 28 Q HA 0.417 4.757 4.340 0.000 0.000 0.245 28 Q C -0.184 175.772 176.000 -0.072 0.000 1.064 28 Q CA -0.603 55.171 55.803 -0.048 0.000 0.860 28 Q CB 0.634 29.357 28.738 -0.025 0.000 1.145 28 Q HN 0.260 nan 8.270 nan 0.000 0.515 29 L N 0.382 121.561 121.223 -0.074 0.000 2.469 29 L HA 0.562 4.902 4.340 0.000 0.000 0.253 29 L C 1.355 178.261 176.870 0.061 0.000 1.143 29 L CA -0.115 54.689 54.840 -0.060 0.000 0.804 29 L CB -0.557 41.441 42.059 -0.101 0.000 1.214 29 L HN 0.531 nan 8.230 nan 0.000 0.476 30 G N -0.270 108.620 108.800 0.150 0.000 2.680 30 G HA2 -0.021 3.939 3.960 0.000 0.000 0.274 30 G HA3 -0.021 3.939 3.960 0.000 0.000 0.274 30 G C 0.600 175.539 174.900 0.065 0.000 1.292 30 G CA -0.162 45.005 45.100 0.112 0.000 1.007 30 G HN 0.758 nan 8.290 nan 0.000 0.578 31 Q N -1.145 118.650 119.800 -0.010 0.000 2.297 31 Q HA -0.042 4.298 4.340 0.000 0.000 0.204 31 Q C 1.700 177.634 176.000 -0.109 0.000 0.962 31 Q CA 0.829 56.608 55.803 -0.039 0.000 0.879 31 Q CB 0.155 28.855 28.738 -0.063 0.000 0.947 31 Q HN 0.579 nan 8.270 nan 0.000 0.462 32 E N -0.276 119.798 120.200 -0.210 0.000 2.438 32 E HA -0.010 4.340 4.350 0.000 0.000 0.192 32 E C -0.836 175.260 176.600 -0.839 0.000 1.110 32 E CA 0.324 56.411 56.400 -0.521 0.000 0.893 32 E CB -0.042 29.291 29.700 -0.611 0.000 0.990 32 E HN 0.215 nan 8.360 nan 0.000 0.490 33 F N -0.488 119.469 119.950 0.011 0.000 2.457 33 F HA 0.177 4.704 4.527 0.000 0.000 0.384 33 F C -0.331 175.503 175.800 0.056 0.000 1.464 33 F CA -0.815 57.210 58.000 0.041 0.000 1.060 33 F CB 0.316 39.315 39.000 -0.003 0.000 1.699 33 F HN -0.191 nan 8.300 nan 0.000 0.497 34 Q N 0.179 120.085 119.800 0.177 0.000 2.205 34 Q HA 0.457 4.797 4.340 0.000 0.000 0.249 34 Q C 0.820 176.881 176.000 0.102 0.000 0.948 34 Q CA -0.949 54.935 55.803 0.136 0.000 0.895 34 Q CB 1.922 30.712 28.738 0.085 0.000 1.249 34 Q HN 0.210 nan 8.270 nan 0.000 0.458 35 L N 0.747 121.989 121.223 0.031 0.000 2.013 35 L HA -0.181 4.159 4.340 0.000 0.000 0.212 35 L C 0.762 177.628 176.870 -0.006 0.000 1.073 35 L CA 1.719 56.529 54.840 -0.051 0.000 0.753 35 L CB -0.480 41.493 42.059 -0.143 0.000 0.890 35 L HN 0.493 nan 8.230 nan 0.000 0.432 36 K N 1.962 122.371 120.400 0.014 0.000 2.110 36 K HA 0.097 4.417 4.320 0.000 0.000 0.260 36 K C -0.300 176.335 176.600 0.059 0.000 1.126 36 K CA 0.006 56.305 56.287 0.021 0.000 1.005 36 K CB -0.162 32.350 32.500 0.021 0.000 1.336 36 K HN 0.373 nan 8.250 nan 0.000 0.369 37 Q N 1.906 121.734 119.800 0.047 0.000 2.397 37 Q HA 0.463 4.803 4.340 0.000 0.000 0.275 37 Q C -0.538 175.402 176.000 -0.101 0.000 1.090 37 Q CA -0.972 54.905 55.803 0.124 0.000 0.809 37 Q CB 1.276 30.184 28.738 0.283 0.000 1.362 37 Q HN 0.300 nan 8.270 nan 0.000 0.431 38 I N 1.334 121.858 120.570 -0.077 0.000 2.416 38 I HA 0.249 4.419 4.170 0.000 0.000 0.288 38 I C 0.198 175.930 176.117 -0.643 0.000 1.051 38 I CA -0.742 60.428 61.300 -0.217 0.000 1.375 38 I CB 0.220 38.274 38.000 0.089 0.000 1.407 38 I HN 0.665 nan 8.210 nan 0.000 0.516 39 N N 3.936 122.412 118.700 -0.372 0.000 2.326 39 N HA -0.009 4.731 4.740 0.000 0.000 0.239 39 N C 0.916 176.330 175.510 -0.160 0.000 1.301 39 N CA 0.253 53.111 53.050 -0.321 0.000 0.909 39 N CB 0.464 38.856 38.487 -0.158 0.000 1.156 39 N HN 0.522 nan 8.380 nan 0.000 0.462 40 H N -0.600 118.390 119.070 -0.132 0.000 2.491 40 H HA -0.010 4.546 4.556 0.000 0.000 0.290 40 H C 0.269 175.583 175.328 -0.024 0.000 1.050 40 H CA 0.618 56.640 56.048 -0.042 0.000 1.309 40 H CB 0.500 30.251 29.762 -0.019 0.000 1.392 40 H HN 0.507 nan 8.280 nan 0.000 0.554 41 Q N -0.411 119.442 119.800 0.088 0.000 2.244 41 Q HA 0.167 4.507 4.340 0.000 0.000 0.239 41 Q C 0.994 177.009 176.000 0.025 0.000 0.890 41 Q CA 0.373 56.201 55.803 0.041 0.000 0.964 41 Q CB 0.518 29.267 28.738 0.018 0.000 1.076 41 Q HN 0.509 nan 8.270 nan 0.000 0.447 42 G N 0.990 109.813 108.800 0.038 0.000 2.309 42 G HA2 -0.355 3.605 3.960 0.000 0.000 0.286 42 G HA3 -0.355 3.605 3.960 0.000 0.000 0.286 42 G C -0.239 174.662 174.900 0.002 0.000 1.002 42 G CA 0.890 46.007 45.100 0.029 0.000 0.786 42 G HN 0.531 nan 8.290 nan 0.000 0.511 43 E N -0.039 120.147 120.200 -0.023 0.000 2.191 43 E HA 0.571 4.921 4.350 0.000 0.000 0.274 43 E C -0.147 176.420 176.600 -0.054 0.000 0.948 43 E CA -1.066 55.317 56.400 -0.029 0.000 0.802 43 E CB 1.651 31.335 29.700 -0.026 0.000 1.137 43 E HN 0.401 nan 8.360 nan 0.000 0.397 44 E N 1.384 121.561 120.200 -0.038 0.000 2.442 44 E HA -0.024 4.326 4.350 0.000 0.000 0.262 44 E C -0.428 176.134 176.600 -0.064 0.000 1.004 44 E CA 0.662 57.034 56.400 -0.046 0.000 0.928 44 E CB 0.653 30.339 29.700 -0.023 0.000 0.937 44 E HN 0.489 nan 8.360 nan 0.000 0.446 45 E N 2.505 122.654 120.200 -0.084 0.000 2.343 45 E HA 0.045 4.395 4.350 0.000 0.000 0.286 45 E C -1.305 175.250 176.600 -0.074 0.000 0.915 45 E CA -0.413 55.936 56.400 -0.085 0.000 0.784 45 E CB 1.405 31.033 29.700 -0.119 0.000 1.251 45 E HN 0.478 nan 8.360 nan 0.000 0.407 46 E N 4.231 124.400 120.200 -0.051 0.000 2.442 46 E HA -0.009 4.341 4.350 0.000 0.000 0.262 46 E C 0.055 176.639 176.600 -0.026 0.000 1.004 46 E CA -0.477 55.898 56.400 -0.042 0.000 0.928 46 E CB 0.631 30.306 29.700 -0.042 0.000 0.937 46 E HN 0.441 nan 8.360 nan 0.000 0.446 47 L N 5.096 126.316 121.223 -0.005 0.000 2.628 47 L HA -0.087 4.253 4.340 0.000 0.000 0.292 47 L C -0.339 176.569 176.870 0.063 0.000 1.250 47 L CA 0.828 55.703 54.840 0.058 0.000 0.892 47 L CB 0.111 42.223 42.059 0.088 0.000 1.138 47 L HN 0.549 nan 8.230 nan 0.000 0.502 48 I N 5.868 126.493 120.570 0.092 0.000 2.412 48 I HA 0.278 4.448 4.170 0.000 0.000 0.279 48 I C 0.546 176.731 176.117 0.113 0.000 1.063 48 I CA -0.446 60.903 61.300 0.081 0.000 1.193 48 I CB 0.390 38.422 38.000 0.053 0.000 1.370 48 I HN 0.598 nan 8.210 nan 0.000 0.479 49 A N 7.535 130.430 122.820 0.126 0.000 2.304 49 A HA 0.870 5.190 4.320 0.000 0.000 0.301 49 A C -0.369 177.275 177.584 0.100 0.000 1.132 49 A CA -0.431 51.691 52.037 0.140 0.000 0.819 49 A CB 1.043 20.170 19.000 0.212 0.000 1.094 49 A HN 0.642 nan 8.150 nan 0.000 0.492 50 L N 2.214 123.489 121.223 0.087 0.000 2.381 50 L HA 0.335 4.675 4.340 0.000 0.000 0.274 50 L C -0.398 176.508 176.870 0.060 0.000 0.988 50 L CA -1.047 53.834 54.840 0.069 0.000 0.824 50 L CB 1.866 43.964 42.059 0.066 0.000 1.263 50 L HN 0.941 nan 8.230 nan 0.000 0.410 51 N N 2.571 121.303 118.700 0.055 0.000 2.399 51 N HA 0.411 5.151 4.740 0.000 0.000 0.250 51 N C -0.033 175.510 175.510 0.056 0.000 1.272 51 N CA -0.670 52.407 53.050 0.045 0.000 0.928 51 N CB 0.517 39.040 38.487 0.060 0.000 1.158 51 N HN 0.401 nan 8.380 nan 0.000 0.463 52 L N -0.368 120.879 121.223 0.040 0.000 2.356 52 L HA -0.107 4.233 4.340 0.000 0.000 0.241 52 L C 1.756 178.649 176.870 0.039 0.000 1.242 52 L CA 0.770 55.631 54.840 0.035 0.000 0.820 52 L CB -0.399 41.652 42.059 -0.014 0.000 1.124 52 L HN 1.088 nan 8.230 nan 0.000 0.584 53 S N -1.468 114.248 115.700 0.027 0.000 1.988 53 S HA -0.486 3.984 4.470 0.000 0.000 0.231 53 S C 1.592 176.238 174.600 0.076 0.000 0.994 53 S CA 1.726 59.954 58.200 0.047 0.000 1.876 53 S CB -1.491 61.736 63.200 0.044 0.000 2.008 53 S HN 0.897 nan 8.310 nan 0.000 0.530 54 E N 2.350 122.607 120.200 0.095 0.000 2.209 54 E HA -0.071 4.279 4.350 0.000 0.000 0.196 54 E C 2.149 178.786 176.600 0.063 0.000 0.993 54 E CA 1.387 57.835 56.400 0.081 0.000 0.819 54 E CB -0.652 29.096 29.700 0.080 0.000 0.745 54 E HN 0.907 nan 8.360 nan 0.000 0.477 55 A N 1.113 123.971 122.820 0.063 0.000 1.911 55 A HA -0.037 4.283 4.320 0.000 0.000 0.212 55 A C 2.155 179.772 177.584 0.055 0.000 1.189 55 A CA 0.843 52.916 52.037 0.059 0.000 0.639 55 A CB -0.348 18.692 19.000 0.066 0.000 0.839 55 A HN 0.186 nan 8.150 nan 0.000 0.449 56 R N 0.020 120.553 120.500 0.056 0.000 2.127 56 R HA -0.085 4.255 4.340 0.000 0.000 0.238 56 R C 1.690 178.017 176.300 0.045 0.000 1.134 56 R CA 1.486 57.617 56.100 0.051 0.000 0.975 56 R CB -0.369 29.960 30.300 0.049 0.000 0.865 56 R HN 0.533 nan 8.270 nan 0.000 0.447 57 L N -0.162 121.090 121.223 0.047 0.000 2.023 57 L HA -0.108 4.232 4.340 0.000 0.000 0.205 57 L C 2.505 179.395 176.870 0.033 0.000 1.073 57 L CA 0.744 55.609 54.840 0.041 0.000 0.745 57 L CB -0.562 41.523 42.059 0.044 0.000 0.900 57 L HN 0.007 nan 8.230 nan 0.000 0.435 58 V N 0.644 120.580 119.914 0.036 0.000 2.252 58 V HA -0.346 3.774 4.120 0.000 0.000 0.249 58 V C 2.397 178.507 176.094 0.026 0.000 1.056 58 V CA 2.131 64.450 62.300 0.031 0.000 1.022 58 V CB -0.401 31.444 31.823 0.037 0.000 0.641 58 V HN 0.301 nan 8.190 nan 0.000 0.445 59 I N -0.535 120.053 120.570 0.029 0.000 2.099 59 I HA -0.294 3.876 4.170 0.000 0.000 0.239 59 I C 2.660 178.784 176.117 0.011 0.000 1.066 59 I CA 2.030 63.343 61.300 0.021 0.000 1.324 59 I CB -0.531 37.485 38.000 0.028 0.000 1.037 59 I HN 0.285 nan 8.210 nan 0.000 0.401 60 K N 0.999 121.409 120.400 0.016 0.000 2.044 60 K HA -0.308 4.012 4.320 0.000 0.000 0.210 60 K C 2.089 178.690 176.600 0.002 0.000 1.049 60 K CA 2.326 58.618 56.287 0.009 0.000 0.927 60 K CB -0.198 32.313 32.500 0.017 0.000 0.713 60 K HN 0.332 nan 8.250 nan 0.000 0.443 61 E N -0.038 120.167 120.200 0.009 0.000 2.049 61 E HA -0.241 4.110 4.350 0.000 0.000 0.198 61 E C 1.775 178.373 176.600 -0.003 0.000 1.007 61 E CA 1.516 57.919 56.400 0.006 0.000 0.809 61 E CB -0.232 29.475 29.700 0.012 0.000 0.749 61 E HN 0.398 nan 8.360 nan 0.000 0.450 62 A N 1.348 124.166 122.820 -0.003 0.000 1.865 62 A HA -0.162 4.158 4.320 0.000 0.000 0.217 62 A C 2.299 179.860 177.584 -0.039 0.000 1.191 62 A CA 1.545 53.575 52.037 -0.012 0.000 0.623 62 A CB -0.862 18.136 19.000 -0.004 0.000 0.826 62 A HN 0.391 nan 8.150 nan 0.000 0.444 63 L N -0.319 120.875 121.223 -0.048 0.000 2.349 63 L HA -0.158 4.182 4.340 0.000 0.000 0.220 63 L C 2.349 179.165 176.870 -0.090 0.000 1.130 63 L CA 0.780 55.567 54.840 -0.088 0.000 0.791 63 L CB -0.729 41.289 42.059 -0.070 0.000 0.918 63 L HN 0.275 nan 8.230 nan 0.000 0.444 64 V N -0.251 119.634 119.914 -0.049 0.000 2.256 64 V HA -0.198 3.922 4.120 0.000 0.000 0.240 64 V C 2.205 178.282 176.094 -0.028 0.000 1.036 64 V CA 1.409 63.690 62.300 -0.033 0.000 1.008 64 V CB -0.267 31.549 31.823 -0.012 0.000 0.648 64 V HN 0.291 nan 8.190 nan 0.000 0.453 65 E N -0.366 119.824 120.200 -0.016 0.000 2.331 65 E HA -0.222 4.128 4.350 0.000 0.000 0.199 65 E C 2.210 178.809 176.600 -0.001 0.000 1.008 65 E CA 0.920 57.321 56.400 0.001 0.000 0.843 65 E CB -0.122 29.583 29.700 0.008 0.000 0.761 65 E HN 0.367 nan 8.360 nan 0.000 0.507 66 R N 0.274 120.741 120.500 -0.054 0.000 2.051 66 R HA -0.011 4.329 4.340 0.000 0.000 0.225 66 R C 2.342 178.576 176.300 -0.110 0.000 1.155 66 R CA 1.041 57.071 56.100 -0.117 0.000 0.945 66 R CB -0.147 29.980 30.300 -0.288 0.000 0.840 66 R HN -0.000 nan 8.270 nan 0.000 0.432 67 R N 0.707 121.110 120.500 -0.161 0.000 2.185 67 R HA -0.197 4.143 4.340 0.000 0.000 0.247 67 R C 2.059 178.411 176.300 0.087 0.000 1.159 67 R CA 1.675 57.750 56.100 -0.042 0.000 0.988 67 R CB -0.104 30.174 30.300 -0.038 0.000 0.871 67 R HN 0.273 nan 8.270 nan 0.000 0.458 68 R N -0.436 120.099 120.500 0.058 0.000 2.064 68 R HA -0.034 4.306 4.340 0.000 0.000 0.228 68 R C 2.317 178.681 176.300 0.108 0.000 1.144 68 R CA 1.493 57.635 56.100 0.071 0.000 0.932 68 R CB -0.377 29.949 30.300 0.043 0.000 0.833 68 R HN 0.226 nan 8.270 nan 0.000 0.429 69 A N 0.106 123.001 122.820 0.124 0.000 2.125 69 A HA -0.120 4.200 4.320 0.000 0.000 0.219 69 A C 1.481 179.192 177.584 0.212 0.000 1.156 69 A CA 0.913 53.034 52.037 0.141 0.000 0.671 69 A CB -0.429 18.652 19.000 0.135 0.000 0.794 69 A HN 0.256 nan 8.150 nan 0.000 0.459 70 F N -0.291 119.665 119.950 0.011 0.000 2.795 70 F HA 0.147 4.674 4.527 0.000 0.000 0.303 70 F C 1.489 177.294 175.800 0.009 0.000 1.186 70 F CA 0.844 58.850 58.000 0.010 0.000 1.415 70 F CB 0.065 39.071 39.000 0.011 0.000 1.106 70 F HN 0.203 nan 8.300 nan 0.000 0.558 71 K N -1.884 118.601 120.400 0.142 0.000 2.608 71 K HA 0.163 4.483 4.320 0.000 0.000 0.214 71 K C 1.656 178.284 176.600 0.046 0.000 1.469 71 K CA -0.085 56.247 56.287 0.076 0.000 1.012 71 K CB 0.635 33.184 32.500 0.082 0.000 1.211 71 K HN 0.007 nan 8.250 nan 0.000 0.627 72 R N 0.720 121.250 120.500 0.049 0.000 2.153 72 R HA -0.016 4.324 4.340 0.000 0.000 0.218 72 R C 1.929 178.238 176.300 0.016 0.000 1.072 72 R CA 1.706 57.825 56.100 0.032 0.000 0.990 72 R CB 0.098 30.420 30.300 0.036 0.000 0.889 72 R HN 0.076 nan 8.270 nan 0.000 0.452 73 S N -0.514 115.190 115.700 0.006 0.000 2.524 73 S HA 0.080 4.550 4.470 0.000 0.000 0.215 73 S C 1.639 176.221 174.600 -0.029 0.000 0.986 73 S CA -0.314 57.875 58.200 -0.018 0.000 0.911 73 S CB 0.463 63.639 63.200 -0.039 0.000 0.805 73 S HN 0.085 nan 8.310 nan 0.000 0.501 74 Q N 1.725 121.515 119.800 -0.016 0.000 2.230 74 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 74 Q C 1.583 177.578 176.000 -0.009 0.000 0.963 74 Q CA 0.782 56.575 55.803 -0.016 0.000 0.866 74 Q CB -0.137 28.605 28.738 0.006 0.000 0.931 74 Q HN 0.526 nan 8.270 nan 0.000 0.452 75 K N 0.871 121.270 120.400 -0.003 0.000 1.980 75 K HA -0.136 4.184 4.320 0.000 0.000 0.223 75 K C 1.432 178.028 176.600 -0.006 0.000 1.052 75 K CA 1.303 57.590 56.287 -0.001 0.000 0.974 75 K CB -0.103 32.398 32.500 0.002 0.000 0.734 75 K HN 0.068 nan 8.250 nan 0.000 0.447 119 R N 1.535 121.940 120.500 -0.158 0.000 3.707 119 R HA -0.364 3.976 4.340 0.000 0.000 0.437 119 R C 1.529 177.721 176.300 -0.179 0.000 0.391 119 R CA 2.601 58.528 56.100 -0.289 0.000 0.833 119 R CB -1.137 28.620 30.300 -0.904 0.000 0.690 119 R HN 0.418 nan 8.270 nan 0.000 0.397 120 E N 0.751 120.825 120.200 -0.209 0.000 2.160 120 E HA -0.171 4.179 4.350 0.000 0.000 0.195 120 E C 1.853 178.408 176.600 -0.075 0.000 0.991 120 E CA 1.741 58.066 56.400 -0.124 0.000 0.810 120 E CB -0.070 29.555 29.700 -0.126 0.000 0.742 120 E HN 0.461 nan 8.360 nan 0.000 0.466 121 K N 0.153 120.509 120.400 -0.073 0.000 2.103 121 K HA -0.100 4.220 4.320 0.000 0.000 0.204 121 K C 2.139 178.724 176.600 -0.025 0.000 1.052 121 K CA 0.853 57.115 56.287 -0.042 0.000 0.945 121 K CB -0.041 32.436 32.500 -0.038 0.000 0.722 121 K HN 0.100 nan 8.250 nan 0.000 0.443 122 E N 0.732 120.919 120.200 -0.022 0.000 2.204 122 E HA -0.170 4.180 4.350 0.000 0.000 0.195 122 E C 1.868 178.469 176.600 0.003 0.000 0.990 122 E CA 0.406 56.805 56.400 -0.002 0.000 0.821 122 E CB 0.212 29.919 29.700 0.013 0.000 0.750 122 E HN 0.129 nan 8.360 nan 0.000 0.477 123 L N 1.147 122.368 121.223 -0.004 0.000 2.013 123 L HA -0.245 4.095 4.340 0.000 0.000 0.212 123 L C 2.136 179.010 176.870 0.006 0.000 1.073 123 L CA 2.049 56.892 54.840 0.006 0.000 0.753 123 L CB -1.121 40.938 42.059 -0.001 0.000 0.890 123 L HN 0.287 nan 8.230 nan 0.000 0.432 124 E N -0.480 119.720 120.200 -0.001 0.000 2.072 124 E HA -0.134 4.216 4.350 0.000 0.000 0.190 124 E C 2.127 178.729 176.600 0.003 0.000 0.982 124 E CA 1.275 57.675 56.400 0.001 0.000 0.803 124 E CB -0.267 29.431 29.700 -0.003 0.000 0.755 124 E HN 0.518 nan 8.360 nan 0.000 0.453 125 S N 1.273 116.975 115.700 0.002 0.000 2.400 125 S HA -0.157 4.313 4.470 0.000 0.000 0.232 125 S C 2.083 176.687 174.600 0.006 0.000 1.025 125 S CA 0.839 59.041 58.200 0.004 0.000 0.993 125 S CB -0.413 62.789 63.200 0.004 0.000 0.808 125 S HN 0.192 nan 8.310 nan 0.000 0.478 126 I N 1.704 122.279 120.570 0.008 0.000 2.406 126 I HA -0.076 4.094 4.170 0.000 0.000 0.249 126 I C 1.863 177.985 176.117 0.009 0.000 1.122 126 I CA 1.078 62.383 61.300 0.010 0.000 1.431 126 I CB -0.343 37.667 38.000 0.017 0.000 1.087 126 I HN 0.178 nan 8.210 nan 0.000 0.424 127 D N 0.343 120.749 120.400 0.011 0.000 2.311 127 D HA -0.131 4.509 4.640 0.000 0.000 0.212 127 D C 2.067 178.372 176.300 0.008 0.000 0.972 127 D CA 0.850 54.856 54.000 0.011 0.000 0.887 127 D CB 0.144 40.951 40.800 0.012 0.000 0.915 127 D HN 0.135 nan 8.370 nan 0.000 0.497 128 V N 0.153 120.071 119.914 0.006 0.000 2.341 128 V HA -0.112 4.008 4.120 0.000 0.000 0.240 128 V C 2.282 178.377 176.094 0.001 0.000 1.035 128 V CA 0.530 62.834 62.300 0.006 0.000 1.033 128 V CB -0.336 31.491 31.823 0.006 0.000 0.678 128 V HN 0.135 nan 8.190 nan 0.000 0.464 129 L N 0.038 121.259 121.223 -0.004 0.000 2.151 129 L HA -0.226 4.114 4.340 0.000 0.000 0.215 129 L C 2.077 178.930 176.870 -0.027 0.000 1.084 129 L CA 1.940 56.770 54.840 -0.017 0.000 0.764 129 L CB -0.652 41.397 42.059 -0.018 0.000 0.891 129 L HN 0.220 nan 8.230 nan 0.000 0.435 130 L N -0.691 120.523 121.223 -0.015 0.000 1.948 130 L HA -0.204 4.136 4.340 0.000 0.000 0.212 130 L C 1.910 178.774 176.870 -0.010 0.000 1.074 130 L CA 1.536 56.367 54.840 -0.015 0.000 0.753 130 L CB -0.638 41.420 42.059 -0.001 0.000 0.888 130 L HN 0.229 nan 8.230 nan 0.000 0.432 131 E N -0.253 119.949 120.200 0.004 0.000 2.401 131 E HA -0.156 4.194 4.350 0.000 0.000 0.203 131 E C 1.168 177.781 176.600 0.023 0.000 1.229 131 E CA 0.144 56.553 56.400 0.015 0.000 1.000 131 E CB 0.090 29.801 29.700 0.018 0.000 1.052 131 E HN 0.496 nan 8.360 nan 0.000 0.497 132 Q N -2.109 117.697 119.800 0.009 0.000 2.427 132 Q HA 0.008 4.348 4.340 0.000 0.000 0.249 132 Q C 1.606 177.595 176.000 -0.018 0.000 0.783 132 Q CA 0.909 56.726 55.803 0.023 0.000 0.978 132 Q CB 0.977 29.722 28.738 0.011 0.000 1.273 132 Q HN 0.306 nan 8.270 nan 0.000 0.524 133 T N -2.574 111.904 114.554 -0.126 0.000 2.959 133 T HA 0.209 4.559 4.350 0.000 0.000 0.254 133 T C 0.933 175.499 174.700 -0.224 0.000 1.003 133 T CA -0.047 61.838 62.100 -0.358 0.000 0.950 133 T CB 0.477 69.099 68.868 -0.409 0.000 1.090 133 T HN -0.136 nan 8.240 nan 0.000 0.503 134 T N 1.310 115.813 114.554 -0.086 0.000 2.824 134 T HA 0.532 4.882 4.350 0.000 0.000 0.277 134 T C 1.505 176.216 174.700 0.018 0.000 0.975 134 T CA -0.057 62.024 62.100 -0.032 0.000 0.966 134 T CB 1.083 69.941 68.868 -0.017 0.000 1.054 134 T HN 0.279 nan 8.240 nan 0.000 0.533 135 G N -0.905 107.911 108.800 0.026 0.000 2.920 135 G HA2 0.348 4.308 3.960 0.000 0.000 0.208 135 G HA3 0.348 4.308 3.960 0.000 0.000 0.208 135 G C 1.264 176.185 174.900 0.034 0.000 1.159 135 G CA 0.311 45.437 45.100 0.042 0.000 0.784 135 G HN 1.229 nan 8.290 nan 0.000 0.535 136 G N 1.161 109.977 108.800 0.026 0.000 2.270 136 G HA2 -0.386 3.574 3.960 0.000 0.000 0.268 136 G HA3 -0.386 3.574 3.960 0.000 0.000 0.268 136 G C 1.133 176.045 174.900 0.020 0.000 0.982 136 G CA 0.962 46.077 45.100 0.023 0.000 0.628 136 G HN 0.846 nan 8.290 nan 0.000 0.544 137 N N -0.198 118.514 118.700 0.020 0.000 2.159 137 N HA 0.085 4.825 4.740 0.000 0.000 0.217 137 N C 0.464 175.982 175.510 0.014 0.000 1.223 137 N CA -0.185 52.874 53.050 0.016 0.000 0.896 137 N CB -0.190 38.307 38.487 0.017 0.000 1.064 137 N HN 0.191 nan 8.380 nan 0.000 0.518 138 N N 2.656 121.365 118.700 0.014 0.000 3.105 138 N HA -0.024 4.716 4.740 0.000 0.000 0.309 138 N C 1.135 176.651 175.510 0.010 0.000 1.291 138 N CA 0.061 53.119 53.050 0.012 0.000 1.153 138 N CB 0.132 38.626 38.487 0.012 0.000 1.447 138 N HN 0.504 nan 8.380 nan 0.000 0.555 139 K N -1.082 119.323 120.400 0.009 0.000 2.242 139 K HA -0.201 4.119 4.320 0.000 0.000 0.206 139 K C 0.576 177.178 176.600 0.004 0.000 1.045 139 K CA 1.447 57.739 56.287 0.007 0.000 0.930 139 K CB 0.151 32.654 32.500 0.005 0.000 0.726 139 K HN 0.108 nan 8.250 nan 0.000 0.462 140 D N 1.250 121.651 120.400 0.001 0.000 2.085 140 D HA -0.123 4.517 4.640 0.000 0.000 0.199 140 D C 1.929 178.232 176.300 0.004 0.000 0.981 140 D CA 0.915 54.912 54.000 -0.005 0.000 0.834 140 D CB -0.405 40.391 40.800 -0.007 0.000 0.992 140 D HN 0.148 nan 8.370 nan 0.000 0.457 141 L N 1.412 122.641 121.223 0.009 0.000 2.261 141 L HA -0.170 4.170 4.340 0.000 0.000 0.216 141 L C 1.808 178.690 176.870 0.021 0.000 1.114 141 L CA 1.610 56.459 54.840 0.015 0.000 0.777 141 L CB -0.354 41.712 42.059 0.011 0.000 0.910 141 L HN -0.065 nan 8.230 nan 0.000 0.440 142 K N -1.176 119.236 120.400 0.020 0.000 2.021 142 K HA -0.024 4.296 4.320 0.000 0.000 0.205 142 K C 1.857 178.479 176.600 0.038 0.000 1.047 142 K CA 1.048 57.351 56.287 0.025 0.000 0.943 142 K CB -0.294 32.218 32.500 0.021 0.000 0.725 142 K HN 0.249 nan 8.250 nan 0.000 0.439 143 N N 0.705 119.424 118.700 0.031 0.000 2.205 143 N HA -0.109 4.631 4.740 0.000 0.000 0.186 143 N C 1.598 177.147 175.510 0.064 0.000 1.015 143 N CA 1.393 54.466 53.050 0.039 0.000 0.862 143 N CB -0.223 38.268 38.487 0.007 0.000 0.986 143 N HN 0.186 nan 8.380 nan 0.000 0.429 144 T N 0.848 115.432 114.554 0.049 0.000 2.904 144 T HA 0.020 4.370 4.350 0.000 0.000 0.267 144 T C 1.830 176.601 174.700 0.119 0.000 1.059 144 T CA 0.595 62.743 62.100 0.080 0.000 1.137 144 T CB 0.062 68.956 68.868 0.043 0.000 0.879 144 T HN 0.077 nan 8.240 nan 0.000 0.467 145 M N 1.374 121.023 119.600 0.082 0.000 2.254 145 M HA 0.073 4.553 4.480 0.000 0.000 0.265 145 M C 2.140 178.493 176.300 0.088 0.000 1.066 145 M CA 1.118 56.463 55.300 0.074 0.000 1.123 145 M CB -0.953 31.675 32.600 0.048 0.000 1.388 145 M HN 0.335 nan 8.290 nan 0.000 0.425 146 Q N -1.448 118.415 119.800 0.104 0.000 1.984 146 Q HA -0.169 4.171 4.340 0.000 0.000 0.196 146 Q C 2.093 178.193 176.000 0.167 0.000 0.975 146 Q CA 1.464 57.337 55.803 0.117 0.000 0.827 146 Q CB -0.750 28.056 28.738 0.113 0.000 0.894 146 Q HN 0.451 nan 8.270 nan 0.000 0.438 147 Y N 1.988 122.322 120.300 0.058 0.000 2.029 147 Y HA -0.344 4.206 4.550 0.000 0.000 0.269 147 Y C 2.002 177.946 175.900 0.073 0.000 1.201 147 Y CA 1.793 59.900 58.100 0.011 0.000 1.115 147 Y CB -0.521 37.854 38.460 -0.141 0.000 0.945 147 Y HN 0.047 nan 8.280 nan 0.000 0.497 148 L N -0.975 120.297 121.223 0.081 0.000 2.012 148 L HA -0.287 4.053 4.340 0.000 0.000 0.210 148 L C 2.717 179.593 176.870 0.011 0.000 1.073 148 L CA 2.234 57.072 54.840 -0.002 0.000 0.748 148 L CB -0.938 41.173 42.059 0.088 0.000 0.891 148 L HN 0.366 nan 8.230 nan 0.000 0.431 149 T N -0.641 113.950 114.554 0.062 0.000 2.759 149 T HA -0.165 4.185 4.350 0.000 0.000 0.269 149 T C 1.680 176.446 174.700 0.109 0.000 1.042 149 T CA 1.716 63.862 62.100 0.076 0.000 1.140 149 T CB -0.076 68.832 68.868 0.067 0.000 0.864 149 T HN 0.331 nan 8.240 nan 0.000 0.455 150 N N 0.451 119.230 118.700 0.131 0.000 2.109 150 N HA 0.014 4.754 4.740 0.000 0.000 0.188 150 N C 1.133 176.684 175.510 0.070 0.000 1.034 150 N CA 1.032 54.161 53.050 0.131 0.000 0.846 150 N CB -0.510 38.066 38.487 0.149 0.000 1.010 150 N HN 0.413 nan 8.380 nan 0.000 0.425 151 F N 1.437 121.247 119.950 -0.233 0.000 2.725 151 F HA 0.222 4.749 4.527 -0.000 0.000 0.303 151 F C 0.729 176.353 175.800 -0.295 0.000 1.167 151 F CA -0.338 57.480 58.000 -0.304 0.000 1.403 151 F CB -0.586 38.103 39.000 -0.518 0.000 1.077 151 F HN -0.313 nan 8.300 nan 0.000 0.537 152 S N 0.518 116.177 115.700 -0.069 0.000 2.505 152 S HA 0.179 4.649 4.470 0.000 0.000 0.276 152 S C 1.529 175.932 174.600 -0.329 0.000 1.274 152 S CA -0.513 57.603 58.200 -0.140 0.000 1.053 152 S CB 1.262 64.435 63.200 -0.044 0.000 0.919 152 S HN 0.369 nan 8.310 nan 0.000 0.490 153 R N 1.645 121.853 120.500 -0.487 0.000 2.173 153 R HA 0.167 4.507 4.340 0.000 0.000 0.208 153 R C -0.728 174.951 176.300 -1.037 0.000 1.035 153 R CA 0.817 56.383 56.100 -0.889 0.000 1.004 153 R CB 0.254 29.819 30.300 -1.226 0.000 0.917 153 R HN 0.596 nan 8.270 nan 0.000 0.462 154 F N -0.899 118.994 119.950 -0.096 0.000 2.561 154 F HA 0.448 4.975 4.527 0.000 0.000 0.313 154 F C 0.280 176.060 175.800 -0.034 0.000 1.126 154 F CA -1.024 56.936 58.000 -0.067 0.000 0.918 154 F CB 1.971 40.944 39.000 -0.046 0.000 1.199 154 F HN -0.318 nan 8.300 nan 0.000 0.444 155 R N 0.847 121.435 120.500 0.148 0.000 2.700 155 R HA 0.222 4.562 4.340 0.000 0.000 0.399 155 R C -1.152 175.203 176.300 0.092 0.000 1.115 155 R CA -0.263 55.901 56.100 0.106 0.000 1.058 155 R CB 0.484 30.847 30.300 0.105 0.000 1.389 155 R HN 0.495 nan 8.270 nan 0.000 0.582 156 D N 0.790 121.247 120.400 0.094 0.000 2.549 156 D HA 0.014 4.654 4.640 0.000 0.000 0.251 156 D C 0.396 176.719 176.300 0.038 0.000 1.153 156 D CA -0.292 53.742 54.000 0.056 0.000 0.861 156 D CB 2.196 43.023 40.800 0.045 0.000 1.207 156 D HN -0.094 nan 8.370 nan 0.000 0.543 157 Q N 1.961 121.779 119.800 0.030 0.000 2.325 157 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 157 Q C 0.854 176.853 176.000 -0.002 0.000 0.988 157 Q CA 1.947 57.761 55.803 0.018 0.000 0.887 157 Q CB 0.290 29.037 28.738 0.015 0.000 0.915 157 Q HN 0.416 nan 8.270 nan 0.000 0.440 158 E N -1.389 118.807 120.200 -0.007 0.000 2.042 158 E HA -0.061 4.289 4.350 0.000 0.000 0.189 158 E C 1.986 178.551 176.600 -0.059 0.000 0.974 158 E CA 1.646 58.030 56.400 -0.027 0.000 0.806 158 E CB -0.658 29.030 29.700 -0.020 0.000 0.769 158 E HN 0.614 nan 8.360 nan 0.000 0.451 159 T N -0.735 113.784 114.554 -0.059 0.000 2.737 159 T HA -0.182 4.168 4.350 0.000 0.000 0.269 159 T C 2.028 176.572 174.700 -0.259 0.000 1.040 159 T CA 1.435 63.454 62.100 -0.135 0.000 1.142 159 T CB -0.749 68.082 68.868 -0.062 0.000 0.861 159 T HN -0.016 nan 8.240 nan 0.000 0.456 160 V N 1.832 121.659 119.914 -0.146 0.000 2.427 160 V HA 0.037 4.157 4.120 0.000 0.000 0.248 160 V C 3.082 179.097 176.094 -0.131 0.000 1.051 160 V CA 1.659 63.877 62.300 -0.137 0.000 1.048 160 V CB -1.472 30.354 31.823 0.007 0.000 0.666 160 V HN 0.702 nan 8.190 nan 0.000 0.456 161 G N -0.179 108.566 108.800 -0.092 0.000 2.433 161 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 161 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 161 G C 1.825 176.663 174.900 -0.103 0.000 1.186 161 G CA 1.095 46.151 45.100 -0.073 0.000 0.779 161 G HN 0.585 nan 8.290 nan 0.000 0.543 162 A N 0.229 122.971 122.820 -0.130 0.000 1.884 162 A HA -0.090 4.230 4.320 0.000 0.000 0.219 162 A C 2.645 180.123 177.584 -0.176 0.000 1.197 162 A CA 2.446 54.398 52.037 -0.141 0.000 0.637 162 A CB -0.958 17.947 19.000 -0.158 0.000 0.827 162 A HN 0.358 nan 8.150 nan 0.000 0.450 163 V N 0.392 120.134 119.914 -0.286 0.000 2.231 163 V HA -0.347 3.773 4.120 0.000 0.000 0.248 163 V C 2.449 178.455 176.094 -0.147 0.000 1.054 163 V CA 2.284 64.401 62.300 -0.306 0.000 1.015 163 V CB -0.858 30.669 31.823 -0.494 0.000 0.638 163 V HN 0.602 nan 8.190 nan 0.000 0.444 164 I N -0.102 120.401 120.570 -0.112 0.000 2.151 164 I HA -0.374 3.796 4.170 0.000 0.000 0.243 164 I C 2.782 178.872 176.117 -0.046 0.000 1.080 164 I CA 2.018 63.284 61.300 -0.056 0.000 1.339 164 I CB -0.578 37.399 38.000 -0.039 0.000 1.039 164 I HN 0.468 nan 8.210 nan 0.000 0.409 165 Q N 0.269 120.036 119.800 -0.055 0.000 2.050 165 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 165 Q C 2.286 178.262 176.000 -0.039 0.000 0.980 165 Q CA 1.429 57.207 55.803 -0.042 0.000 0.840 165 Q CB -0.461 28.250 28.738 -0.045 0.000 0.898 165 Q HN 0.361 nan 8.270 nan 0.000 0.424 166 L N 1.127 122.318 121.223 -0.054 0.000 1.978 166 L HA -0.229 4.111 4.340 0.000 0.000 0.218 166 L C 2.016 178.867 176.870 -0.030 0.000 1.075 166 L CA 1.876 56.688 54.840 -0.046 0.000 0.767 166 L CB -0.633 41.386 42.059 -0.066 0.000 0.890 166 L HN 0.221 nan 8.230 nan 0.000 0.434 167 L N -0.898 120.308 121.223 -0.029 0.000 2.109 167 L HA -0.102 4.238 4.340 0.000 0.000 0.207 167 L C 1.631 178.498 176.870 -0.005 0.000 1.086 167 L CA 0.580 55.413 54.840 -0.012 0.000 0.760 167 L CB -0.720 41.334 42.059 -0.007 0.000 0.910 167 L HN 0.108 nan 8.230 nan 0.000 0.437 168 K N 1.114 121.509 120.400 -0.009 0.000 3.120 168 K HA 0.004 4.324 4.320 0.000 0.000 0.275 168 K C 1.175 177.772 176.600 -0.005 0.000 0.914 168 K CA 0.468 56.752 56.287 -0.004 0.000 1.125 168 K CB -0.395 32.101 32.500 -0.007 0.000 1.053 168 K HN 0.436 nan 8.250 nan 0.000 0.450 169 S N -3.250 112.448 115.700 -0.004 0.000 2.651 169 S HA -0.067 4.403 4.470 0.000 0.000 0.259 169 S C 1.682 176.283 174.600 0.002 0.000 1.073 169 S CA 0.147 58.346 58.200 -0.003 0.000 1.090 169 S CB 0.034 63.229 63.200 -0.007 0.000 1.042 169 S HN 0.280 nan 8.310 nan 0.000 0.581 170 T N -0.201 114.356 114.554 0.005 0.000 2.915 170 T HA 0.256 4.606 4.350 0.000 0.000 0.269 170 T C 1.923 176.633 174.700 0.017 0.000 1.071 170 T CA 1.582 63.688 62.100 0.011 0.000 1.132 170 T CB -1.060 67.817 68.868 0.014 0.000 0.878 170 T HN 1.445 nan 8.240 nan 0.000 0.479 171 G N 1.076 109.886 108.800 0.018 0.000 2.159 171 G HA2 -0.213 3.747 3.960 0.000 0.000 0.256 171 G HA3 -0.213 3.747 3.960 0.000 0.000 0.256 171 G C 0.018 174.941 174.900 0.037 0.000 0.977 171 G CA 0.280 45.392 45.100 0.020 0.000 0.652 171 G HN 0.669 nan 8.290 nan 0.000 0.531 172 L N 0.370 121.621 121.223 0.047 0.000 2.472 172 L HA 0.378 4.718 4.340 0.000 0.000 0.260 172 L C 1.445 178.389 176.870 0.123 0.000 1.209 172 L CA -1.113 53.776 54.840 0.081 0.000 0.817 172 L CB 0.364 42.464 42.059 0.068 0.000 1.106 172 L HN 0.255 nan 8.230 nan 0.000 0.479 173 H N 2.056 121.160 119.070 0.057 0.000 2.732 173 H HA 0.067 4.623 4.556 0.000 0.000 0.351 173 H C -1.923 173.463 175.328 0.097 0.000 1.090 173 H CA -1.747 54.350 56.048 0.083 0.000 1.431 173 H CB 1.604 31.432 29.762 0.110 0.000 1.447 173 H HN 0.262 nan 8.280 nan 0.000 0.582 174 P HA -0.217 nan 4.420 nan 0.000 0.217 174 P C 1.358 178.873 177.300 0.358 0.000 1.148 174 P CA 1.235 64.486 63.100 0.253 0.000 0.834 174 P CB -0.109 31.681 31.700 0.150 0.000 0.783 175 F N 0.832 121.010 119.950 0.379 0.000 2.084 175 F HA -0.144 4.383 4.527 -0.000 0.000 0.296 175 F C 2.016 177.835 175.800 0.033 0.000 1.111 175 F CA 1.525 59.577 58.000 0.087 0.000 1.224 175 F CB -0.850 38.070 39.000 -0.133 0.000 0.991 175 F HN -0.075 nan 8.300 nan 0.000 0.471 176 E N -0.188 120.017 120.200 0.009 0.000 2.038 176 E HA -0.213 4.137 4.350 0.000 0.000 0.195 176 E C 2.238 178.789 176.600 -0.081 0.000 1.000 176 E CA 1.868 58.206 56.400 -0.104 0.000 0.803 176 E CB -0.631 29.078 29.700 0.015 0.000 0.750 176 E HN 0.272 nan 8.360 nan 0.000 0.448 177 V N 1.546 121.468 119.914 0.013 0.000 2.453 177 V HA -0.325 3.795 4.120 0.000 0.000 0.252 177 V C 2.299 178.385 176.094 -0.013 0.000 1.068 177 V CA 1.880 64.187 62.300 0.013 0.000 1.070 177 V CB -0.884 30.965 31.823 0.045 0.000 0.664 177 V HN 0.351 nan 8.190 nan 0.000 0.461 178 A N -0.783 122.015 122.820 -0.037 0.000 1.855 178 A HA -0.193 4.127 4.320 0.000 0.000 0.215 178 A C 2.227 179.739 177.584 -0.120 0.000 1.191 178 A CA 1.442 53.446 52.037 -0.055 0.000 0.613 178 A CB -0.461 18.513 19.000 -0.043 0.000 0.829 178 A HN 0.497 nan 8.150 nan 0.000 0.442 179 Q N -0.024 119.618 119.800 -0.263 0.000 2.061 179 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 179 Q C 2.226 178.153 176.000 -0.121 0.000 0.984 179 Q CA 1.444 57.096 55.803 -0.252 0.000 0.846 179 Q CB -0.674 27.828 28.738 -0.394 0.000 0.902 179 Q HN 0.714 nan 8.270 nan 0.000 0.421 180 L N -0.167 121.002 121.223 -0.090 0.000 2.081 180 L HA -0.178 4.162 4.340 0.000 0.000 0.212 180 L C 2.374 179.251 176.870 0.012 0.000 1.080 180 L CA 1.355 56.175 54.840 -0.033 0.000 0.754 180 L CB -0.928 41.120 42.059 -0.018 0.000 0.893 180 L HN 0.303 nan 8.230 nan 0.000 0.433 181 G N -0.568 108.249 108.800 0.029 0.000 2.402 181 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 181 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 181 G C 1.579 176.539 174.900 0.100 0.000 1.162 181 G CA 0.945 46.116 45.100 0.119 0.000 0.777 181 G HN 0.515 nan 8.290 nan 0.000 0.539 182 S N -0.840 114.866 115.700 0.010 0.000 2.556 182 S HA 0.449 4.919 4.470 0.000 0.000 0.216 182 S C 0.410 174.978 174.600 -0.054 0.000 0.970 182 S CA -0.382 57.795 58.200 -0.038 0.000 0.912 182 S CB 0.189 63.375 63.200 -0.023 0.000 0.790 182 S HN 0.116 nan 8.310 nan 0.000 0.504 183 L N 2.418 123.614 121.223 -0.045 0.000 2.316 183 L HA 0.605 4.945 4.340 0.000 0.000 0.280 183 L C 0.012 176.859 176.870 -0.038 0.000 1.006 183 L CA -0.895 53.921 54.840 -0.040 0.000 0.836 183 L CB 1.557 43.591 42.059 -0.041 0.000 1.221 183 L HN 0.210 nan 8.230 nan 0.000 0.418 184 A N 3.345 126.137 122.820 -0.048 0.000 2.513 184 A HA 0.244 4.564 4.320 0.000 0.000 0.274 184 A C -0.177 177.391 177.584 -0.027 0.000 1.115 184 A CA 0.152 52.161 52.037 -0.047 0.000 0.792 184 A CB -0.499 18.463 19.000 -0.063 0.000 1.053 184 A HN 0.738 nan 8.150 nan 0.000 0.515 185 C N 2.522 121.812 119.300 -0.017 0.000 2.563 185 C HA 0.579 5.039 4.460 0.000 0.000 0.314 185 C C 0.663 175.649 174.990 -0.008 0.000 1.199 185 C CA -0.635 58.375 59.018 -0.012 0.000 1.564 185 C CB 1.662 29.395 27.740 -0.011 0.000 2.173 185 C HN 0.996 nan 8.230 nan 0.000 0.485 186 D N 0.662 121.058 120.400 -0.007 0.000 3.154 186 D HA 0.086 4.726 4.640 0.000 0.000 0.278 186 D C 0.379 176.677 176.300 -0.003 0.000 1.460 186 D CA 0.761 54.758 54.000 -0.005 0.000 1.114 186 D CB -0.599 40.197 40.800 -0.007 0.000 1.151 186 D HN 0.589 nan 8.370 nan 0.000 0.376 187 T N 0.958 115.510 114.554 -0.004 0.000 2.918 187 T HA 0.389 4.739 4.350 0.000 0.000 0.302 187 T C 1.252 175.950 174.700 -0.002 0.000 1.045 187 T CA -0.062 62.037 62.100 -0.003 0.000 1.114 187 T CB 1.634 70.501 68.868 -0.002 0.000 0.965 187 T HN 0.148 nan 8.240 nan 0.000 0.540 188 A N 1.103 123.923 122.820 -0.001 0.000 2.070 188 A HA -0.111 4.209 4.320 0.000 0.000 0.220 188 A C 1.995 179.579 177.584 -0.002 0.000 1.159 188 A CA 1.718 53.755 52.037 -0.001 0.000 0.656 188 A CB -0.763 18.238 19.000 0.000 0.000 0.800 188 A HN 0.934 nan 8.150 nan 0.000 0.453 189 D N -0.409 119.990 120.400 -0.001 0.000 2.084 189 D HA -0.192 4.448 4.640 0.000 0.000 0.196 189 D C 1.939 178.238 176.300 -0.002 0.000 0.985 189 D CA 1.568 55.567 54.000 -0.001 0.000 0.826 189 D CB -0.221 40.579 40.800 -0.001 0.000 0.978 189 D HN 0.598 nan 8.370 nan 0.000 0.456 190 E N -0.372 119.826 120.200 -0.003 0.000 2.097 190 E HA -0.248 4.102 4.350 0.000 0.000 0.196 190 E C 1.890 178.486 176.600 -0.007 0.000 1.000 190 E CA 1.213 57.610 56.400 -0.005 0.000 0.804 190 E CB -0.187 29.510 29.700 -0.006 0.000 0.740 190 E HN 0.310 nan 8.360 nan 0.000 0.454 191 A N 1.769 124.584 122.820 -0.008 0.000 1.824 191 A HA -0.191 4.129 4.320 0.000 0.000 0.215 191 A C 2.006 179.584 177.584 -0.011 0.000 1.209 191 A CA 1.749 53.778 52.037 -0.012 0.000 0.614 191 A CB -0.543 18.451 19.000 -0.010 0.000 0.852 191 A HN 0.129 nan 8.150 nan 0.000 0.447 192 K N -0.399 119.997 120.400 -0.006 0.000 2.444 192 K HA -0.134 4.186 4.320 0.000 0.000 0.200 192 K C 1.697 178.296 176.600 -0.001 0.000 1.045 192 K CA 1.655 57.941 56.287 -0.002 0.000 0.934 192 K CB -0.588 31.912 32.500 0.001 0.000 0.756 192 K HN 0.547 nan 8.250 nan 0.000 0.477 193 T N 0.972 115.525 114.554 -0.003 0.000 3.010 193 T HA 0.125 4.475 4.350 0.000 0.000 0.252 193 T C 1.751 176.450 174.700 -0.002 0.000 1.047 193 T CA 0.300 62.399 62.100 -0.001 0.000 1.140 193 T CB 0.201 69.069 68.868 -0.001 0.000 0.885 193 T HN 0.101 nan 8.240 nan 0.000 0.464 194 L N 0.362 121.580 121.223 -0.008 0.000 2.529 194 L HA 0.401 4.741 4.340 0.000 0.000 0.223 194 L C 0.377 177.236 176.870 -0.018 0.000 1.113 194 L CA 0.645 55.478 54.840 -0.011 0.000 0.861 194 L CB 0.101 42.150 42.059 -0.016 0.000 1.012 194 L HN 0.176 nan 8.230 nan 0.000 0.461 195 I N 0.975 121.533 120.570 -0.019 0.000 2.925 195 I HA 0.151 4.321 4.170 0.000 0.000 0.296 195 I C -1.495 174.621 176.117 -0.002 0.000 1.413 195 I CA -1.083 60.203 61.300 -0.023 0.000 0.932 195 I CB 1.276 39.246 38.000 -0.051 0.000 1.873 195 I HN -0.165 nan 8.210 nan 0.000 0.619 196 P HA -0.186 nan 4.420 nan 0.000 0.217 196 P C 1.365 178.676 177.300 0.018 0.000 1.148 196 P CA 1.398 64.506 63.100 0.013 0.000 0.828 196 P CB 0.261 31.971 31.700 0.016 0.000 0.783 197 S N 0.191 115.906 115.700 0.025 0.000 2.407 197 S HA -0.165 4.305 4.470 0.000 0.000 0.235 197 S C 1.916 176.532 174.600 0.028 0.000 1.036 197 S CA 1.147 59.365 58.200 0.030 0.000 1.013 197 S CB -1.036 62.191 63.200 0.045 0.000 0.820 197 S HN 0.166 nan 8.310 nan 0.000 0.476 198 L N 0.971 122.205 121.223 0.019 0.000 1.893 198 L HA -0.070 4.270 4.340 0.000 0.000 0.218 198 L C 1.889 178.769 176.870 0.017 0.000 1.124 198 L CA 0.807 55.658 54.840 0.018 0.000 0.850 198 L CB -0.767 41.297 42.059 0.008 0.000 0.904 198 L HN 0.194 nan 8.230 nan 0.000 0.462 199 N N -0.841 117.866 118.700 0.012 0.000 2.692 199 N HA -0.297 4.443 4.740 0.000 0.000 0.216 199 N C 0.957 176.474 175.510 0.012 0.000 0.269 199 N CA 2.572 55.628 53.050 0.011 0.000 3.870 199 N CB -1.155 37.339 38.487 0.011 0.000 0.906 199 N HN 0.531 nan 8.380 nan 0.000 0.269 200 N N 0.068 118.777 118.700 0.015 0.000 2.193 200 N HA 0.127 4.867 4.740 0.000 0.000 0.210 200 N C 0.919 176.439 175.510 0.017 0.000 1.215 200 N CA -0.085 52.974 53.050 0.014 0.000 0.901 200 N CB 0.485 38.981 38.487 0.015 0.000 1.060 200 N HN 0.371 nan 8.380 nan 0.000 0.508 201 K N 0.902 121.314 120.400 0.021 0.000 2.209 201 K HA 0.095 4.415 4.320 0.000 0.000 0.204 201 K C 0.589 177.200 176.600 0.020 0.000 1.048 201 K CA 0.798 57.100 56.287 0.025 0.000 0.940 201 K CB 0.882 33.402 32.500 0.034 0.000 0.729 201 K HN 0.154 nan 8.250 nan 0.000 0.451 202 I N 0.630 121.210 120.570 0.015 0.000 2.644 202 I HA 0.009 4.179 4.170 0.000 0.000 0.291 202 I C -0.412 175.710 176.117 0.009 0.000 1.180 202 I CA -0.676 60.631 61.300 0.012 0.000 1.040 202 I CB 2.013 40.020 38.000 0.011 0.000 1.255 202 I HN 0.044 nan 8.210 nan 0.000 0.422 203 S N 4.445 120.149 115.700 0.007 0.000 2.560 203 S HA 0.020 4.490 4.470 0.000 0.000 0.276 203 S C 0.693 175.296 174.600 0.004 0.000 1.350 203 S CA -0.029 58.174 58.200 0.005 0.000 1.024 203 S CB 0.753 63.955 63.200 0.004 0.000 0.864 203 S HN 0.669 nan 8.310 nan 0.000 0.536 204 D N 1.032 121.434 120.400 0.004 0.000 2.117 204 D HA -0.094 4.546 4.640 0.000 0.000 0.197 204 D C 1.398 177.699 176.300 0.002 0.000 0.987 204 D CA 1.422 55.423 54.000 0.003 0.000 0.829 204 D CB -0.339 40.462 40.800 0.002 0.000 0.961 204 D HN 0.641 nan 8.370 nan 0.000 0.460 205 D N 0.673 121.074 120.400 0.002 0.000 2.097 205 D HA -0.116 4.524 4.640 0.000 0.000 0.197 205 D C 2.000 178.300 176.300 0.001 0.000 0.984 205 D CA 0.637 54.638 54.000 0.001 0.000 0.826 205 D CB -0.032 40.768 40.800 0.001 0.000 0.973 205 D HN 0.118 nan 8.370 nan 0.000 0.460 206 E N 0.822 121.022 120.200 0.001 0.000 2.058 206 E HA -0.153 4.197 4.350 0.000 0.000 0.194 206 E C 2.234 178.834 176.600 0.001 0.000 0.997 206 E CA 0.400 56.800 56.400 0.001 0.000 0.801 206 E CB -0.333 29.368 29.700 0.002 0.000 0.746 206 E HN 0.182 nan 8.360 nan 0.000 0.450 207 L N 1.445 122.669 121.223 0.002 0.000 2.083 207 L HA -0.121 4.219 4.340 0.000 0.000 0.209 207 L C 2.033 178.904 176.870 0.001 0.000 1.083 207 L CA 1.956 56.797 54.840 0.002 0.000 0.752 207 L CB -0.496 41.565 42.059 0.002 0.000 0.899 207 L HN 0.048 nan 8.230 nan 0.000 0.433 208 E N -0.977 119.224 120.200 0.001 0.000 2.274 208 E HA -0.164 4.186 4.350 0.000 0.000 0.194 208 E C 2.189 178.789 176.600 0.001 0.000 0.996 208 E CA 0.472 56.872 56.400 0.001 0.000 0.840 208 E CB 0.105 29.806 29.700 0.000 0.000 0.772 208 E HN 0.503 nan 8.360 nan 0.000 0.491 209 R N 0.145 120.645 120.500 -0.000 0.000 2.064 209 R HA -0.077 4.263 4.340 0.000 0.000 0.228 209 R C 2.427 178.726 176.300 -0.001 0.000 1.144 209 R CA 1.495 57.594 56.100 -0.001 0.000 0.932 209 R CB -0.409 29.890 30.300 -0.002 0.000 0.833 209 R HN 0.192 nan 8.270 nan 0.000 0.429 210 I N 1.321 121.889 120.570 -0.002 0.000 2.236 210 I HA -0.347 3.823 4.170 0.000 0.000 0.249 210 I C 2.304 178.423 176.117 0.003 0.000 1.102 210 I CA 1.409 62.707 61.300 -0.002 0.000 1.365 210 I CB -0.422 37.577 38.000 -0.002 0.000 1.051 210 I HN 0.192 nan 8.210 nan 0.000 0.420 211 L N 0.451 121.677 121.223 0.006 0.000 2.083 211 L HA -0.223 4.117 4.340 0.000 0.000 0.209 211 L C 2.591 179.469 176.870 0.013 0.000 1.083 211 L CA 1.564 56.411 54.840 0.011 0.000 0.752 211 L CB -0.430 41.632 42.059 0.006 0.000 0.899 211 L HN 0.208 nan 8.230 nan 0.000 0.433 212 K N -0.631 119.773 120.400 0.007 0.000 2.002 212 K HA -0.166 4.154 4.320 0.000 0.000 0.209 212 K C 2.077 178.682 176.600 0.008 0.000 1.048 212 K CA 1.087 57.378 56.287 0.006 0.000 0.930 212 K CB -0.215 32.286 32.500 0.002 0.000 0.714 212 K HN 0.138 nan 8.250 nan 0.000 0.438 213 E N 1.021 121.222 120.200 0.002 0.000 2.070 213 E HA -0.194 4.157 4.350 0.000 0.000 0.197 213 E C 2.022 178.624 176.600 0.003 0.000 1.004 213 E CA 0.947 57.343 56.400 -0.006 0.000 0.805 213 E CB -0.164 29.525 29.700 -0.018 0.000 0.744 213 E HN 0.188 nan 8.360 nan 0.000 0.451 214 L N 1.243 122.478 121.223 0.020 0.000 2.127 214 L HA -0.162 4.178 4.340 0.000 0.000 0.211 214 L C 2.520 179.463 176.870 0.120 0.000 1.089 214 L CA 1.954 56.836 54.840 0.071 0.000 0.757 214 L CB -1.173 40.940 42.059 0.089 0.000 0.899 214 L HN 0.154 nan 8.230 nan 0.000 0.434 215 S N -1.237 114.502 115.700 0.066 0.000 2.481 215 S HA -0.069 4.401 4.470 0.000 0.000 0.231 215 S C 1.463 176.094 174.600 0.052 0.000 0.996 215 S CA 0.565 58.796 58.200 0.052 0.000 0.942 215 S CB -0.113 63.100 63.200 0.021 0.000 0.768 215 S HN 0.469 nan 8.310 nan 0.000 0.520 216 N N 2.388 121.115 118.700 0.045 0.000 2.319 216 N HA 0.217 4.957 4.740 0.000 0.000 0.189 216 N C 1.816 177.353 175.510 0.046 0.000 1.042 216 N CA 1.139 54.208 53.050 0.032 0.000 0.879 216 N CB -0.756 37.737 38.487 0.010 0.000 1.052 216 N HN 0.337 nan 8.380 nan 0.000 0.446 217 L N 1.493 122.727 121.223 0.018 0.000 2.270 217 L HA -0.101 4.239 4.340 0.000 0.000 0.217 217 L C 0.969 177.908 176.870 0.114 0.000 1.107 217 L CA 0.689 55.510 54.840 -0.031 0.000 0.772 217 L CB -0.895 41.049 42.059 -0.191 0.000 0.902 217 L HN 0.270 nan 8.230 nan 0.000 0.439 218 E N 1.792 122.162 120.200 0.284 0.000 2.188 218 E HA -0.062 4.288 4.350 0.000 0.000 0.243 218 E C 0.105 176.825 176.600 0.200 0.000 1.269 218 E CA -0.264 56.390 56.400 0.423 0.000 0.979 218 E CB -0.033 29.765 29.700 0.162 0.000 1.076 218 E HN 0.106 nan 8.360 nan 0.000 0.452 219 T N 3.074 117.803 114.554 0.290 0.000 2.898 219 T HA -0.079 4.271 4.350 0.000 0.000 0.331 219 T C 0.464 175.167 174.700 0.004 0.000 1.085 219 T CA 0.142 62.316 62.100 0.122 0.000 1.129 219 T CB 0.331 69.283 68.868 0.140 0.000 1.054 219 T HN 0.416 nan 8.240 nan 0.000 0.540 220 L N 2.109 123.344 121.223 0.019 0.000 2.642 220 L HA 0.578 4.918 4.340 0.000 0.000 0.229 220 L C -0.665 176.245 176.870 0.068 0.000 1.179 220 L CA -0.481 54.366 54.840 0.012 0.000 0.834 220 L CB 0.580 42.663 42.059 0.041 0.000 1.515 220 L HN 0.512 nan 8.230 nan 0.000 0.512 221 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 221 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 221 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758