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 1xiy_1_B DATA FIRST_RESID 3 DATA SEQUENCE ENDLIPNVKV MIDVRNMNNI SDTDGSPNDF TSIDTHELFN NKKILLISLP DATA SEQUENCE GAFTPTXSTK MIPGYEEEYD YFIKENNFDD IYCITNNDIY VLKSWFKSMD DATA SEQUENCE IKKIKYISDG NSSFTDSMNM LVDKSNFFMG MRPWRFVAIV ENNILVKMFQ DATA SEQUENCE EKDKQHNIQT DPYDISTVNN VKEFLKNN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.576 176.600 -0.040 0.000 1.382 3 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 3 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 4 N N 0.466 119.150 118.700 -0.027 0.000 2.863 4 N HA -0.182 4.559 4.740 0.001 0.000 0.245 4 N C 0.166 175.667 175.510 -0.016 0.000 1.001 4 N CA 1.563 54.605 53.050 -0.014 0.000 0.901 4 N CB -2.143 36.337 38.487 -0.012 0.000 1.124 4 N HN 0.658 nan 8.380 nan 0.000 0.582 5 D N -0.760 119.626 120.400 -0.023 0.000 2.326 5 D HA 0.588 5.228 4.640 0.001 0.000 0.251 5 D C 0.640 176.932 176.300 -0.013 0.000 1.023 5 D CA -0.447 53.540 54.000 -0.020 0.000 0.966 5 D CB 1.182 41.964 40.800 -0.030 0.000 1.156 5 D HN 0.480 nan 8.370 nan 0.000 0.494 6 L N 1.429 122.651 121.223 -0.001 0.000 2.426 6 L HA 0.222 4.563 4.340 0.001 0.000 0.271 6 L C 0.980 177.883 176.870 0.055 0.000 1.169 6 L CA -0.478 54.373 54.840 0.019 0.000 0.836 6 L CB 0.235 42.311 42.059 0.029 0.000 1.112 6 L HN 0.262 nan 8.230 nan 0.000 0.465 7 I N 1.369 121.986 120.570 0.078 0.000 2.938 7 I HA 0.275 4.445 4.170 0.001 0.000 0.285 7 I C -2.032 174.140 176.117 0.091 0.000 1.182 7 I CA -1.844 59.481 61.300 0.042 0.000 1.388 7 I CB 0.065 38.093 38.000 0.045 0.000 1.390 7 I HN 0.378 nan 8.210 nan 0.000 0.600 8 P HA 0.024 nan 4.420 nan 0.000 0.269 8 P C -1.163 176.034 177.300 -0.172 0.000 1.215 8 P CA -0.135 62.879 63.100 -0.144 0.000 0.780 8 P CB 0.505 32.048 31.700 -0.261 0.000 0.898 9 N N 1.697 120.185 118.700 -0.354 0.000 2.546 9 N HA 0.371 5.111 4.740 0.001 0.000 0.238 9 N C -0.864 174.548 175.510 -0.163 0.000 0.984 9 N CA -0.521 52.228 53.050 -0.503 0.000 0.935 9 N CB 0.062 37.979 38.487 -0.950 0.000 1.122 9 N HN 0.227 nan 8.380 nan 0.000 0.510 10 V N 0.143 120.049 119.914 -0.013 0.000 3.160 10 V HA 0.665 4.785 4.120 0.001 0.000 0.310 10 V C -0.448 175.690 176.094 0.073 0.000 1.181 10 V CA -1.121 61.203 62.300 0.040 0.000 1.047 10 V CB 1.792 33.664 31.823 0.082 0.000 1.068 10 V HN 0.204 nan 8.190 nan 0.000 0.441 11 K N 1.763 122.198 120.400 0.058 0.000 2.276 11 K HA 0.680 5.001 4.320 0.001 0.000 0.283 11 K C -0.312 176.322 176.600 0.056 0.000 1.044 11 K CA -0.077 56.241 56.287 0.051 0.000 0.944 11 K CB 1.566 34.087 32.500 0.035 0.000 1.012 11 K HN 1.068 nan 8.250 nan 0.000 0.472 12 V N -0.583 119.353 119.914 0.037 0.000 3.158 12 V HA 0.645 4.765 4.120 0.001 0.000 0.311 12 V C -0.703 175.373 176.094 -0.031 0.000 1.181 12 V CA -1.360 60.945 62.300 0.007 0.000 1.054 12 V CB 2.038 33.856 31.823 -0.009 0.000 1.085 12 V HN 0.740 nan 8.190 nan 0.000 0.446 13 M N 2.745 122.304 119.600 -0.068 0.000 2.383 13 M HA 0.833 5.314 4.480 0.001 0.000 0.325 13 M C -0.857 175.348 176.300 -0.158 0.000 1.092 13 M CA -0.421 54.819 55.300 -0.101 0.000 0.961 13 M CB 1.472 33.999 32.600 -0.122 0.000 1.672 13 M HN 0.902 nan 8.290 nan 0.000 0.438 14 I N -0.465 120.012 120.570 -0.154 0.000 3.239 14 I HA 0.687 4.858 4.170 0.001 0.000 0.314 14 I C -1.381 174.658 176.117 -0.129 0.000 1.126 14 I CA -0.908 60.265 61.300 -0.212 0.000 0.973 14 I CB 2.190 40.036 38.000 -0.256 0.000 1.252 14 I HN 0.562 nan 8.210 nan 0.000 0.463 15 D N 2.113 122.409 120.400 -0.175 0.000 2.381 15 D HA 0.315 4.955 4.640 0.001 0.000 0.235 15 D C 0.710 176.969 176.300 -0.068 0.000 1.068 15 D CA -0.488 53.534 54.000 0.037 0.000 0.832 15 D CB 2.314 43.148 40.800 0.057 0.000 1.101 15 D HN 0.451 nan 8.370 nan 0.000 0.515 16 V N 5.413 125.325 119.914 -0.004 0.000 2.287 16 V HA -0.228 3.893 4.120 0.001 0.000 0.248 16 V C 2.565 178.626 176.094 -0.054 0.000 1.053 16 V CA 1.603 63.876 62.300 -0.045 0.000 1.027 16 V CB -0.376 31.431 31.823 -0.026 0.000 0.646 16 V HN 0.583 nan 8.190 nan 0.000 0.447 17 R N 0.010 120.492 120.500 -0.030 0.000 2.096 17 R HA -0.176 4.165 4.340 0.001 0.000 0.235 17 R C 2.352 178.622 176.300 -0.050 0.000 1.127 17 R CA 1.651 57.735 56.100 -0.027 0.000 0.968 17 R CB -0.604 29.694 30.300 -0.004 0.000 0.861 17 R HN 0.676 nan 8.270 nan 0.000 0.440 18 N N 0.424 119.067 118.700 -0.096 0.000 2.058 18 N HA -0.171 4.569 4.740 0.001 0.000 0.191 18 N C 1.742 177.138 175.510 -0.190 0.000 1.037 18 N CA 1.208 54.145 53.050 -0.189 0.000 0.848 18 N CB 0.096 38.271 38.487 -0.520 0.000 1.021 18 N HN 0.094 nan 8.380 nan 0.000 0.422 19 M N 1.027 120.501 119.600 -0.210 0.000 2.213 19 M HA -0.071 4.409 4.480 0.001 0.000 0.263 19 M C 0.864 177.123 176.300 -0.068 0.000 1.062 19 M CA 1.119 56.327 55.300 -0.153 0.000 1.105 19 M CB -1.099 31.400 32.600 -0.169 0.000 1.385 19 M HN 0.188 nan 8.290 nan 0.000 0.417 20 N N 0.508 119.173 118.700 -0.058 0.000 2.280 20 N HA 0.021 4.761 4.740 0.001 0.000 0.192 20 N C -0.244 175.254 175.510 -0.021 0.000 1.109 20 N CA 0.071 53.104 53.050 -0.029 0.000 0.855 20 N CB -0.050 38.422 38.487 -0.025 0.000 0.974 20 N HN 0.281 nan 8.380 nan 0.000 0.482 21 N N 0.607 119.288 118.700 -0.031 0.000 2.735 21 N HA -0.188 4.553 4.740 0.001 0.000 0.248 21 N C -0.804 174.698 175.510 -0.014 0.000 1.083 21 N CA 0.545 53.582 53.050 -0.023 0.000 0.703 21 N CB -1.414 37.062 38.487 -0.018 0.000 1.005 21 N HN 0.385 nan 8.380 nan 0.000 0.550 22 I N 0.797 121.359 120.570 -0.014 0.000 2.312 22 I HA 0.052 4.222 4.170 0.001 0.000 0.291 22 I C 1.101 177.219 176.117 0.001 0.000 1.031 22 I CA -0.220 61.075 61.300 -0.007 0.000 1.293 22 I CB 1.326 39.320 38.000 -0.011 0.000 1.403 22 I HN 0.033 nan 8.210 nan 0.000 0.484 23 S N 4.947 120.649 115.700 0.003 0.000 2.575 23 S HA -0.094 4.377 4.470 0.001 0.000 0.295 23 S C 0.237 174.844 174.600 0.013 0.000 1.267 23 S CA -0.091 58.115 58.200 0.009 0.000 1.074 23 S CB -0.008 63.196 63.200 0.006 0.000 0.829 23 S HN 0.557 nan 8.310 nan 0.000 0.497 24 D N 3.617 124.031 120.400 0.024 0.000 2.638 24 D HA 0.205 4.845 4.640 0.001 0.000 0.245 24 D C 0.586 176.902 176.300 0.026 0.000 1.176 24 D CA -0.188 53.828 54.000 0.026 0.000 0.996 24 D CB 0.025 40.853 40.800 0.046 0.000 1.012 24 D HN 0.690 nan 8.370 nan 0.000 0.515 25 T N -1.428 113.136 114.554 0.016 0.000 3.288 25 T HA 0.100 4.450 4.350 0.001 0.000 0.293 25 T C 0.369 175.075 174.700 0.010 0.000 1.008 25 T CA -0.576 61.534 62.100 0.016 0.000 0.929 25 T CB 0.152 69.028 68.868 0.014 0.000 1.152 25 T HN 0.075 nan 8.240 nan 0.000 0.517 26 D N 0.325 120.729 120.400 0.006 0.000 2.479 26 D HA 0.291 4.931 4.640 0.001 0.000 0.218 26 D C 1.622 177.922 176.300 0.000 0.000 1.177 26 D CA 0.086 54.087 54.000 0.002 0.000 0.830 26 D CB -0.359 40.440 40.800 -0.002 0.000 1.014 26 D HN 0.435 nan 8.370 nan 0.000 0.503 27 G N 0.353 109.155 108.800 0.003 0.000 2.168 27 G HA2 -0.322 3.638 3.960 0.001 0.000 0.263 27 G HA3 -0.322 3.638 3.960 0.001 0.000 0.263 27 G C 0.430 175.324 174.900 -0.010 0.000 0.977 27 G CA 0.497 45.597 45.100 0.001 0.000 0.659 27 G HN 0.644 nan 8.290 nan 0.000 0.533 28 S N 0.956 116.645 115.700 -0.017 0.000 2.558 28 S HA 0.431 4.902 4.470 0.001 0.000 0.288 28 S C -1.189 173.380 174.600 -0.052 0.000 1.318 28 S CA -0.259 57.923 58.200 -0.031 0.000 1.056 28 S CB 0.417 63.598 63.200 -0.032 0.000 0.853 28 S HN 0.270 nan 8.310 nan 0.000 0.505 29 P HA 0.081 nan 4.420 nan 0.000 0.266 29 P C -0.399 176.792 177.300 -0.181 0.000 1.193 29 P CA -0.160 62.881 63.100 -0.098 0.000 0.770 29 P CB 0.285 31.937 31.700 -0.080 0.000 0.836 30 N N 2.115 120.632 118.700 -0.304 0.000 2.407 30 N HA -0.051 4.689 4.740 0.001 0.000 0.250 30 N C -0.021 175.133 175.510 -0.594 0.000 1.236 30 N CA 0.739 53.407 53.050 -0.636 0.000 0.879 30 N CB 0.129 37.811 38.487 -1.341 0.000 1.088 30 N HN 0.431 nan 8.380 nan 0.000 0.450 31 D N 2.620 122.736 120.400 -0.473 0.000 2.514 31 D HA 0.229 4.869 4.640 0.001 0.000 0.267 31 D C -0.848 175.420 176.300 -0.054 0.000 1.165 31 D CA -0.327 53.543 54.000 -0.218 0.000 0.958 31 D CB -0.343 40.398 40.800 -0.099 0.000 0.992 31 D HN 0.325 nan 8.370 nan 0.000 0.506 32 F N 0.648 120.559 119.950 -0.064 0.000 2.404 32 F HA 0.381 4.909 4.527 0.001 0.000 0.339 32 F C 1.088 176.850 175.800 -0.064 0.000 1.105 32 F CA -0.717 57.231 58.000 -0.086 0.000 1.087 32 F CB 2.216 41.140 39.000 -0.126 0.000 1.143 32 F HN -0.064 nan 8.300 nan 0.000 0.491 33 T N 1.476 116.108 114.554 0.129 0.000 2.923 33 T HA 0.280 4.630 4.350 0.001 0.000 0.311 33 T C -0.876 173.833 174.700 0.015 0.000 1.183 33 T CA -0.534 61.598 62.100 0.055 0.000 1.020 33 T CB 1.732 70.616 68.868 0.026 0.000 1.165 33 T HN 0.636 nan 8.240 nan 0.000 0.482 34 S N 3.283 118.992 115.700 0.016 0.000 2.617 34 S HA 0.805 5.276 4.470 0.001 0.000 0.269 34 S C -0.332 174.270 174.600 0.003 0.000 1.292 34 S CA -0.583 57.620 58.200 0.004 0.000 1.010 34 S CB 0.196 63.406 63.200 0.016 0.000 0.944 34 S HN 0.737 nan 8.310 nan 0.000 0.536 35 I N 1.534 122.106 120.570 0.004 0.000 2.828 35 I HA 0.297 4.467 4.170 0.001 0.000 0.295 35 I C -1.703 174.439 176.117 0.042 0.000 1.459 35 I CA -0.782 60.527 61.300 0.016 0.000 1.015 35 I CB 1.969 39.965 38.000 -0.007 0.000 1.345 35 I HN 0.555 nan 8.210 nan 0.000 0.449 36 D N 4.330 124.767 120.400 0.062 0.000 2.389 36 D HA 0.158 4.799 4.640 0.001 0.000 0.247 36 D C 1.308 177.697 176.300 0.148 0.000 1.128 36 D CA 0.187 54.237 54.000 0.083 0.000 0.884 36 D CB 1.747 42.595 40.800 0.079 0.000 1.194 36 D HN 0.675 nan 8.370 nan 0.000 0.441 37 T N -1.097 113.565 114.554 0.181 0.000 2.833 37 T HA -0.209 4.142 4.350 0.001 0.000 0.269 37 T C 1.472 176.456 174.700 0.473 0.000 1.054 37 T CA 1.189 63.495 62.100 0.343 0.000 1.135 37 T CB -0.407 68.650 68.868 0.316 0.000 0.869 37 T HN 0.510 nan 8.240 nan 0.000 0.466 38 H N 0.567 119.763 119.070 0.210 0.000 2.457 38 H HA 0.051 4.608 4.556 0.001 0.000 0.294 38 H C 2.529 177.967 175.328 0.182 0.000 1.064 38 H CA 1.216 57.373 56.048 0.181 0.000 1.330 38 H CB 0.159 29.988 29.762 0.111 0.000 1.395 38 H HN 0.564 nan 8.280 nan 0.000 0.541 39 E N 0.757 121.122 120.200 0.276 0.000 2.122 39 E HA -0.121 4.229 4.350 0.001 0.000 0.190 39 E C 2.086 178.782 176.600 0.160 0.000 0.977 39 E CA 0.200 56.705 56.400 0.174 0.000 0.820 39 E CB 0.152 29.922 29.700 0.117 0.000 0.770 39 E HN 0.233 nan 8.360 nan 0.000 0.462 40 L N 0.130 121.466 121.223 0.188 0.000 2.056 40 L HA -0.069 4.271 4.340 0.001 0.000 0.207 40 L C 1.505 178.421 176.870 0.077 0.000 1.078 40 L CA 1.709 56.596 54.840 0.079 0.000 0.749 40 L CB -0.375 41.688 42.059 0.007 0.000 0.901 40 L HN 0.140 nan 8.230 nan 0.000 0.433 41 F N -0.947 119.108 119.950 0.175 0.000 2.765 41 F HA 0.209 4.736 4.527 0.001 0.000 0.302 41 F C 1.004 176.864 175.800 0.100 0.000 1.111 41 F CA -0.629 57.472 58.000 0.170 0.000 1.359 41 F CB -0.934 38.173 39.000 0.179 0.000 1.097 41 F HN 0.127 nan 8.300 nan 0.000 0.577 42 N N 1.623 120.463 118.700 0.234 0.000 2.412 42 N HA -0.115 4.625 4.740 0.001 0.000 0.258 42 N C 0.390 175.953 175.510 0.087 0.000 1.236 42 N CA 0.751 53.879 53.050 0.131 0.000 0.882 42 N CB -0.252 38.297 38.487 0.104 0.000 1.066 42 N HN 0.281 nan 8.380 nan 0.000 0.465 43 N N 0.178 118.914 118.700 0.059 0.000 2.714 43 N HA -0.248 4.492 4.740 0.001 0.000 0.250 43 N C -1.151 174.376 175.510 0.029 0.000 1.117 43 N CA 0.841 53.912 53.050 0.035 0.000 0.719 43 N CB -0.509 37.994 38.487 0.026 0.000 1.081 43 N HN 0.646 nan 8.380 nan 0.000 0.557 44 K N 0.534 120.960 120.400 0.044 0.000 2.443 44 K HA 0.413 4.733 4.320 0.001 0.000 0.251 44 K C -0.492 176.116 176.600 0.012 0.000 0.972 44 K CA -0.724 55.572 56.287 0.014 0.000 0.833 44 K CB 2.252 34.751 32.500 -0.002 0.000 1.317 44 K HN -0.056 nan 8.250 nan 0.000 0.441 45 K N 2.927 123.304 120.400 -0.040 0.000 2.334 45 K HA 0.296 4.617 4.320 0.001 0.000 0.265 45 K C -0.947 175.661 176.600 0.013 0.000 1.039 45 K CA -0.466 55.770 56.287 -0.086 0.000 0.920 45 K CB 0.493 32.825 32.500 -0.280 0.000 1.160 45 K HN 0.408 nan 8.250 nan 0.000 0.451 46 I N 4.707 125.346 120.570 0.115 0.000 2.530 46 I HA 0.271 4.441 4.170 0.001 0.000 0.297 46 I C -0.569 175.722 176.117 0.290 0.000 1.011 46 I CA -1.185 60.168 61.300 0.089 0.000 1.107 46 I CB 1.505 39.422 38.000 -0.138 0.000 1.285 46 I HN 0.577 nan 8.210 nan 0.000 0.436 47 L N 7.067 128.349 121.223 0.098 0.000 2.259 47 L HA 0.436 4.777 4.340 0.001 0.000 0.288 47 L C -0.856 175.956 176.870 -0.095 0.000 1.051 47 L CA -0.303 54.486 54.840 -0.085 0.000 0.824 47 L CB 0.871 42.523 42.059 -0.679 0.000 1.206 47 L HN 0.455 nan 8.230 nan 0.000 0.429 48 L N 6.652 127.921 121.223 0.076 0.000 2.275 48 L HA 0.563 4.903 4.340 0.001 0.000 0.288 48 L C -0.723 176.131 176.870 -0.027 0.000 1.046 48 L CA 0.105 55.019 54.840 0.124 0.000 0.805 48 L CB 0.929 43.195 42.059 0.345 0.000 1.193 48 L HN 0.518 nan 8.230 nan 0.000 0.426 49 I N 4.258 124.745 120.570 -0.138 0.000 2.355 49 I HA 0.322 4.492 4.170 0.001 0.000 0.288 49 I C -0.122 175.814 176.117 -0.300 0.000 0.999 49 I CA -0.327 60.806 61.300 -0.278 0.000 1.163 49 I CB 1.629 39.434 38.000 -0.326 0.000 1.316 49 I HN 0.612 nan 8.210 nan 0.000 0.454 50 S N 7.831 123.178 115.700 -0.589 0.000 2.451 50 S HA 0.849 5.319 4.470 0.001 0.000 0.301 50 S C -0.752 173.618 174.600 -0.383 0.000 1.116 50 S CA -0.555 57.283 58.200 -0.603 0.000 1.093 50 S CB 0.698 63.095 63.200 -1.339 0.000 1.017 50 S HN 0.449 nan 8.310 nan 0.000 0.482 51 L N 3.050 124.158 121.223 -0.192 0.000 2.415 51 L HA 0.708 5.048 4.340 0.001 0.000 0.256 51 L C -2.449 174.360 176.870 -0.101 0.000 1.010 51 L CA -2.069 52.684 54.840 -0.145 0.000 0.826 51 L CB 0.257 42.258 42.059 -0.097 0.000 1.405 51 L HN 0.279 nan 8.230 nan 0.000 0.410 52 P HA 0.043 nan 4.420 nan 0.000 0.216 52 P C 0.253 177.495 177.300 -0.098 0.000 1.154 52 P CA 1.878 64.933 63.100 -0.076 0.000 0.865 52 P CB 0.079 31.718 31.700 -0.102 0.000 0.789 53 G N -3.163 105.529 108.800 -0.180 0.000 2.404 53 G HA2 0.481 4.441 3.960 0.001 0.000 0.298 53 G HA3 0.481 4.441 3.960 0.001 0.000 0.298 53 G C -1.412 173.148 174.900 -0.567 0.000 1.577 53 G CA -0.244 44.698 45.100 -0.264 0.000 0.847 53 G HN 0.162 nan 8.290 nan 0.000 0.598 54 A N 0.279 122.625 122.820 -0.790 0.000 2.466 54 A HA 0.646 4.966 4.320 0.001 0.000 0.238 54 A C 0.900 177.812 177.584 -1.121 0.000 1.074 54 A CA 1.071 52.057 52.037 -1.752 0.000 0.774 54 A CB -0.455 17.899 19.000 -1.077 0.000 1.015 54 A HN 1.835 nan 8.150 nan 0.000 0.498 55 F N -1.227 117.785 119.950 -1.563 0.000 2.871 55 F HA -0.256 4.271 4.527 0.001 0.000 0.326 55 F C 1.332 176.982 175.800 -0.249 0.000 0.675 55 F CA 1.279 58.977 58.000 -0.503 0.000 1.188 55 F CB -2.317 36.499 39.000 -0.308 0.000 1.567 55 F HN 0.849 nan 8.300 nan 0.000 0.325 56 T N -2.340 112.106 114.554 -0.179 0.000 2.909 56 T HA 0.441 4.791 4.350 0.001 0.000 0.289 56 T C -1.168 173.509 174.700 -0.038 0.000 1.005 56 T CA -1.431 60.607 62.100 -0.104 0.000 1.084 56 T CB 2.020 70.788 68.868 -0.167 0.000 0.975 56 T HN -0.243 nan 8.240 nan 0.000 0.509 57 P HA -0.152 nan 4.420 nan 0.000 0.207 57 P C 0.962 178.248 177.300 -0.024 0.000 1.115 57 P CA 1.234 64.325 63.100 -0.015 0.000 0.956 57 P CB -0.553 31.124 31.700 -0.039 0.000 0.774 61 T N -0.119 114.442 114.554 0.011 0.000 3.014 61 T HA 0.390 4.740 4.350 0.001 0.000 0.250 61 T C 1.182 175.868 174.700 -0.023 0.000 1.060 61 T CA 0.315 62.407 62.100 -0.014 0.000 1.040 61 T CB 0.280 69.150 68.868 0.003 0.000 0.971 61 T HN 0.215 nan 8.240 nan 0.000 0.497 62 K N -0.255 120.124 120.400 -0.034 0.000 2.431 62 K HA 0.439 4.759 4.320 0.001 0.000 0.213 62 K C 2.102 178.704 176.600 0.004 0.000 1.258 62 K CA 0.067 56.356 56.287 0.004 0.000 0.845 62 K CB -0.080 32.451 32.500 0.053 0.000 1.498 62 K HN 0.068 nan 8.250 nan 0.000 0.451 63 M N 1.437 120.945 119.600 -0.153 0.000 2.091 63 M HA -0.152 4.328 4.480 0.001 0.000 0.259 63 M C 1.896 178.251 176.300 0.093 0.000 1.076 63 M CA 1.680 56.945 55.300 -0.059 0.000 1.111 63 M CB 0.009 32.426 32.600 -0.304 0.000 1.291 63 M HN 0.055 nan 8.290 nan 0.000 0.417 64 I N 0.393 120.937 120.570 -0.043 0.000 2.179 64 I HA -0.166 4.005 4.170 0.001 0.000 0.242 64 I C -0.539 175.488 176.117 -0.149 0.000 1.088 64 I CA 1.643 62.858 61.300 -0.142 0.000 1.357 64 I CB -2.929 34.796 38.000 -0.460 0.000 1.051 64 I HN 0.229 nan 8.210 nan 0.000 0.409 65 P HA -0.087 nan 4.420 nan 0.000 0.217 65 P C 1.751 179.010 177.300 -0.068 0.000 1.150 65 P CA 1.572 64.584 63.100 -0.147 0.000 0.832 65 P CB -0.195 31.426 31.700 -0.132 0.000 0.787 66 G N -1.501 107.279 108.800 -0.032 0.000 2.418 66 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 66 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 66 G C 1.225 176.064 174.900 -0.103 0.000 1.158 66 G CA 0.568 45.630 45.100 -0.063 0.000 0.771 66 G HN 0.243 nan 8.290 nan 0.000 0.545 67 Y N 0.397 120.694 120.300 -0.005 0.000 2.395 67 Y HA 0.062 4.613 4.550 0.000 0.000 0.293 67 Y C 2.716 178.645 175.900 0.049 0.000 1.123 67 Y CA 1.262 59.366 58.100 0.007 0.000 1.227 67 Y CB 0.146 38.554 38.460 -0.085 0.000 1.012 67 Y HN 0.310 nan 8.280 nan 0.000 0.552 68 E N 0.901 121.172 120.200 0.118 0.000 2.072 68 E HA -0.188 4.163 4.350 0.001 0.000 0.191 68 E C 1.648 178.303 176.600 0.092 0.000 0.985 68 E CA 1.668 58.111 56.400 0.072 0.000 0.801 68 E CB -0.099 29.550 29.700 -0.085 0.000 0.750 68 E HN 0.483 nan 8.360 nan 0.000 0.452 69 E N -0.137 120.088 120.200 0.041 0.000 2.153 69 E HA -0.139 4.211 4.350 0.001 0.000 0.194 69 E C 1.112 177.763 176.600 0.084 0.000 0.988 69 E CA 0.964 57.383 56.400 0.032 0.000 0.811 69 E CB 0.043 29.734 29.700 -0.016 0.000 0.746 69 E HN 0.231 nan 8.360 nan 0.000 0.466 70 E N -0.248 120.028 120.200 0.127 0.000 2.465 70 E HA -0.020 4.331 4.350 0.001 0.000 0.195 70 E C 0.849 177.689 176.600 0.400 0.000 1.028 70 E CA -0.199 56.315 56.400 0.190 0.000 0.899 70 E CB 0.001 29.769 29.700 0.114 0.000 1.032 70 E HN 0.350 nan 8.360 nan 0.000 0.468 71 Y N 2.638 123.075 120.300 0.228 0.000 2.069 71 Y HA -0.308 4.242 4.550 0.001 0.000 0.278 71 Y C 1.619 177.670 175.900 0.252 0.000 1.175 71 Y CA 2.241 60.482 58.100 0.236 0.000 1.134 71 Y CB 0.178 38.706 38.460 0.113 0.000 0.965 71 Y HN 0.024 nan 8.280 nan 0.000 0.498 72 D N -1.098 119.505 120.400 0.338 0.000 2.182 72 D HA -0.251 4.389 4.640 0.001 0.000 0.201 72 D C 1.920 178.274 176.300 0.091 0.000 0.986 72 D CA 1.620 55.738 54.000 0.196 0.000 0.847 72 D CB -0.797 40.109 40.800 0.177 0.000 0.942 72 D HN 0.547 nan 8.370 nan 0.000 0.467 73 Y N 0.756 121.040 120.300 -0.028 0.000 2.151 73 Y HA -0.290 4.260 4.550 0.001 0.000 0.284 73 Y C 1.899 177.632 175.900 -0.278 0.000 1.166 73 Y CA 1.587 59.565 58.100 -0.204 0.000 1.163 73 Y CB -0.529 37.704 38.460 -0.378 0.000 0.974 73 Y HN -0.142 nan 8.280 nan 0.000 0.511 74 F N -0.695 119.155 119.950 -0.167 0.000 2.118 74 F HA -0.137 4.390 4.527 0.001 0.000 0.293 74 F C 2.275 178.024 175.800 -0.085 0.000 1.102 74 F CA 0.778 58.623 58.000 -0.259 0.000 1.247 74 F CB -0.592 38.105 39.000 -0.505 0.000 1.017 74 F HN -0.022 nan 8.300 nan 0.000 0.475 75 I N 0.711 121.278 120.570 -0.004 0.000 2.163 75 I HA -0.235 3.935 4.170 0.001 0.000 0.240 75 I C 2.102 178.227 176.117 0.013 0.000 1.081 75 I CA 1.725 63.016 61.300 -0.016 0.000 1.353 75 I CB -1.253 36.661 38.000 -0.143 0.000 1.054 75 I HN 0.184 nan 8.210 nan 0.000 0.407 76 K N 0.520 120.917 120.400 -0.006 0.000 2.044 76 K HA -0.073 4.248 4.320 0.001 0.000 0.204 76 K C 1.891 178.458 176.600 -0.055 0.000 1.049 76 K CA 1.016 57.298 56.287 -0.009 0.000 0.945 76 K CB -0.067 32.442 32.500 0.015 0.000 0.724 76 K HN 0.366 nan 8.250 nan 0.000 0.440 77 E N 0.343 120.463 120.200 -0.133 0.000 2.385 77 E HA 0.025 4.376 4.350 0.001 0.000 0.194 77 E C 0.726 177.187 176.600 -0.231 0.000 1.013 77 E CA 0.361 56.640 56.400 -0.202 0.000 0.866 77 E CB 0.276 29.798 29.700 -0.297 0.000 0.832 77 E HN 0.215 nan 8.360 nan 0.000 0.500 78 N N 0.779 119.369 118.700 -0.184 0.000 2.299 78 N HA 0.065 4.805 4.740 0.001 0.000 0.246 78 N C -0.586 174.937 175.510 0.021 0.000 1.254 78 N CA 0.017 53.030 53.050 -0.062 0.000 0.879 78 N CB 0.812 39.293 38.487 -0.011 0.000 1.214 78 N HN 0.029 nan 8.380 nan 0.000 0.510 79 N N 0.272 118.969 118.700 -0.005 0.000 2.741 79 N HA -0.201 4.539 4.740 0.001 0.000 0.251 79 N C -0.548 174.921 175.510 -0.069 0.000 1.112 79 N CA 0.816 53.839 53.050 -0.046 0.000 0.750 79 N CB -1.734 36.694 38.487 -0.099 0.000 1.119 79 N HN 0.253 nan 8.380 nan 0.000 0.561 80 F N 1.311 121.238 119.950 -0.038 0.000 2.418 80 F HA 0.124 4.651 4.527 0.001 0.000 0.341 80 F C 2.021 177.773 175.800 -0.080 0.000 1.120 80 F CA -0.100 57.875 58.000 -0.043 0.000 1.232 80 F CB 0.589 39.573 39.000 -0.027 0.000 1.175 80 F HN -0.131 nan 8.300 nan 0.000 0.569 81 D N 0.169 120.611 120.400 0.070 0.000 2.240 81 D HA -0.019 4.621 4.640 0.001 0.000 0.206 81 D C 0.125 176.418 176.300 -0.011 0.000 0.963 81 D CA 1.267 55.273 54.000 0.010 0.000 0.863 81 D CB 0.332 41.117 40.800 -0.025 0.000 0.973 81 D HN 0.424 nan 8.370 nan 0.000 0.501 82 D N -1.198 119.158 120.400 -0.073 0.000 2.808 82 D HA 0.280 4.920 4.640 0.001 0.000 0.294 82 D C -1.561 174.578 176.300 -0.268 0.000 1.278 82 D CA -0.524 53.396 54.000 -0.134 0.000 0.756 82 D CB 1.355 42.078 40.800 -0.129 0.000 1.271 82 D HN -0.221 nan 8.370 nan 0.000 0.425 83 I N 2.205 122.694 120.570 -0.135 0.000 2.418 83 I HA 0.312 4.482 4.170 0.001 0.000 0.287 83 I C -0.945 175.217 176.117 0.075 0.000 1.008 83 I CA -0.711 60.498 61.300 -0.152 0.000 1.104 83 I CB 1.211 39.148 38.000 -0.105 0.000 1.264 83 I HN 0.169 nan 8.210 nan 0.000 0.438 84 Y N 4.548 124.812 120.300 -0.060 0.000 2.377 84 Y HA 0.396 4.946 4.550 0.001 0.000 0.339 84 Y C 0.091 175.963 175.900 -0.047 0.000 1.011 84 Y CA -1.870 56.189 58.100 -0.068 0.000 1.093 84 Y CB 1.747 40.120 38.460 -0.145 0.000 1.201 84 Y HN 0.486 nan 8.280 nan 0.000 0.455 85 C N 6.361 125.758 119.300 0.161 0.000 2.322 85 C HA 0.790 5.251 4.460 0.001 0.000 0.324 85 C C -0.236 174.786 174.990 0.053 0.000 1.284 85 C CA -0.761 58.329 59.018 0.120 0.000 1.606 85 C CB -1.225 26.698 27.740 0.306 0.000 2.251 85 C HN 0.846 nan 8.230 nan 0.000 0.502 86 I N 6.660 127.233 120.570 0.004 0.000 2.509 86 I HA 0.731 4.902 4.170 0.001 0.000 0.293 86 I C 0.098 176.207 176.117 -0.012 0.000 1.020 86 I CA 0.385 61.668 61.300 -0.028 0.000 1.088 86 I CB 2.212 40.164 38.000 -0.081 0.000 1.267 86 I HN 0.943 nan 8.210 nan 0.000 0.430 87 T N 2.019 116.574 114.554 0.003 0.000 2.787 87 T HA 0.329 4.680 4.350 0.001 0.000 0.297 87 T C -0.189 174.520 174.700 0.014 0.000 1.221 87 T CA -0.784 61.319 62.100 0.005 0.000 1.006 87 T CB 1.359 70.218 68.868 -0.015 0.000 1.328 87 T HN 0.617 nan 8.240 nan 0.000 0.509 88 N N 0.195 118.907 118.700 0.021 0.000 2.295 88 N HA 0.157 4.897 4.740 0.001 0.000 0.221 88 N C -0.413 175.101 175.510 0.008 0.000 1.129 88 N CA -0.503 52.565 53.050 0.030 0.000 0.836 88 N CB -0.868 37.653 38.487 0.056 0.000 1.040 88 N HN 0.571 nan 8.380 nan 0.000 0.494 89 N N 0.470 119.160 118.700 -0.016 0.000 2.467 89 N HA 0.113 4.853 4.740 0.001 0.000 0.262 89 N C -0.552 174.945 175.510 -0.022 0.000 1.234 89 N CA -0.453 52.584 53.050 -0.022 0.000 0.952 89 N CB 0.588 39.047 38.487 -0.047 0.000 1.158 89 N HN 0.387 nan 8.380 nan 0.000 0.463 90 D N -0.362 120.036 120.400 -0.003 0.000 2.377 90 D HA 0.068 4.708 4.640 0.001 0.000 0.245 90 D C 0.828 177.076 176.300 -0.088 0.000 1.196 90 D CA -0.544 53.450 54.000 -0.010 0.000 0.962 90 D CB 0.690 41.539 40.800 0.081 0.000 1.127 90 D HN 0.346 nan 8.370 nan 0.000 0.471 91 I N -0.156 120.273 120.570 -0.235 0.000 2.361 91 I HA -0.201 3.970 4.170 0.001 0.000 0.251 91 I C 1.263 177.098 176.117 -0.470 0.000 1.133 91 I CA 1.271 62.285 61.300 -0.477 0.000 1.413 91 I CB -0.300 37.156 38.000 -0.907 0.000 1.073 91 I HN 0.478 nan 8.210 nan 0.000 0.424 92 Y N -1.006 119.178 120.300 -0.194 0.000 2.200 92 Y HA -0.183 4.368 4.550 0.001 0.000 0.290 92 Y C 2.523 178.411 175.900 -0.019 0.000 1.137 92 Y CA 1.550 59.624 58.100 -0.043 0.000 1.163 92 Y CB -0.923 37.562 38.460 0.042 0.000 0.988 92 Y HN -0.051 nan 8.280 nan 0.000 0.518 93 V N 0.175 120.179 119.914 0.150 0.000 2.343 93 V HA -0.286 3.834 4.120 0.001 0.000 0.247 93 V C 2.255 178.419 176.094 0.117 0.000 1.051 93 V CA 1.652 64.052 62.300 0.165 0.000 1.036 93 V CB -0.735 31.161 31.823 0.122 0.000 0.654 93 V HN 0.395 nan 8.190 nan 0.000 0.451 94 L N -0.148 121.028 121.223 -0.078 0.000 2.046 94 L HA -0.222 4.118 4.340 0.001 0.000 0.208 94 L C 2.594 179.126 176.870 -0.563 0.000 1.077 94 L CA 2.063 56.757 54.840 -0.243 0.000 0.747 94 L CB -0.635 41.176 42.059 -0.414 0.000 0.896 94 L HN 0.327 nan 8.230 nan 0.000 0.432 95 K N -0.036 119.966 120.400 -0.663 0.000 2.032 95 K HA -0.178 4.143 4.320 0.001 0.000 0.209 95 K C 2.196 178.731 176.600 -0.109 0.000 1.048 95 K CA 1.893 57.843 56.287 -0.562 0.000 0.927 95 K CB -0.011 32.399 32.500 -0.151 0.000 0.712 95 K HN 0.123 nan 8.250 nan 0.000 0.441 96 S N 0.109 115.853 115.700 0.073 0.000 2.402 96 S HA -0.145 4.325 4.470 0.001 0.000 0.229 96 S C 1.242 176.016 174.600 0.290 0.000 1.021 96 S CA 1.110 59.445 58.200 0.225 0.000 0.974 96 S CB -0.365 63.025 63.200 0.315 0.000 0.800 96 S HN 0.518 nan 8.310 nan 0.000 0.484 97 W N 1.761 123.028 121.300 -0.055 0.000 2.379 97 W HA -0.024 4.637 4.660 0.001 0.000 0.307 97 W C 1.469 177.879 176.519 -0.182 0.000 1.200 97 W CA 0.629 57.682 57.345 -0.486 0.000 1.297 97 W CB -0.862 28.207 29.460 -0.650 0.000 1.140 97 W HN 0.228 nan 8.180 nan 0.000 0.507 98 F N 1.166 120.900 119.950 -0.360 0.000 2.216 98 F HA -0.130 4.398 4.527 0.001 0.000 0.300 98 F C 2.512 178.169 175.800 -0.238 0.000 1.085 98 F CA 2.010 59.766 58.000 -0.408 0.000 1.326 98 F CB -1.060 37.794 39.000 -0.244 0.000 1.027 98 F HN -0.080 nan 8.300 nan 0.000 0.497 99 K N 0.242 120.672 120.400 0.049 0.000 2.097 99 K HA -0.150 4.171 4.320 0.001 0.000 0.205 99 K C 2.318 178.917 176.600 -0.003 0.000 1.050 99 K CA 1.505 57.817 56.287 0.041 0.000 0.938 99 K CB -0.185 32.367 32.500 0.087 0.000 0.718 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 S N 0.236 115.940 115.700 0.006 0.000 2.423 100 S HA -0.107 4.363 4.470 0.001 0.000 0.231 100 S C 1.743 176.289 174.600 -0.089 0.000 1.014 100 S CA 0.943 59.158 58.200 0.026 0.000 0.965 100 S CB -0.169 63.140 63.200 0.180 0.000 0.785 100 S HN 0.323 nan 8.310 nan 0.000 0.495 101 M N 0.899 120.346 119.600 -0.255 0.000 2.428 101 M HA 0.207 4.687 4.480 0.001 0.000 0.239 101 M C 0.179 176.327 176.300 -0.254 0.000 1.121 101 M CA 0.272 55.378 55.300 -0.323 0.000 1.019 101 M CB -0.152 32.081 32.600 -0.613 0.000 1.485 101 M HN 0.131 nan 8.290 nan 0.000 0.484 102 D N 1.662 121.955 120.400 -0.177 0.000 2.723 102 D HA -0.157 4.483 4.640 0.001 0.000 0.236 102 D C -0.681 175.525 176.300 -0.156 0.000 1.138 102 D CA 0.363 54.291 54.000 -0.121 0.000 0.676 102 D CB -0.559 40.188 40.800 -0.089 0.000 1.069 102 D HN 0.137 nan 8.370 nan 0.000 0.430 103 I N 0.275 120.711 120.570 -0.223 0.000 2.634 103 I HA 0.036 4.206 4.170 0.001 0.000 0.284 103 I C 1.775 177.840 176.117 -0.086 0.000 1.124 103 I CA 0.628 61.782 61.300 -0.244 0.000 1.417 103 I CB 1.111 38.810 38.000 -0.501 0.000 1.396 103 I HN 0.104 nan 8.210 nan 0.000 0.571 104 K N 3.547 123.882 120.400 -0.107 0.000 2.511 104 K HA 0.182 4.503 4.320 0.001 0.000 0.209 104 K C 1.144 177.655 176.600 -0.148 0.000 1.301 104 K CA -0.020 56.215 56.287 -0.087 0.000 0.967 104 K CB 0.901 33.344 32.500 -0.095 0.000 1.109 104 K HN 0.428 nan 8.250 nan 0.000 0.561 105 K N 0.648 120.894 120.400 -0.256 0.000 2.286 105 K HA 0.275 4.595 4.320 0.001 0.000 0.203 105 K C 0.623 177.058 176.600 -0.276 0.000 1.078 105 K CA 0.052 56.020 56.287 -0.533 0.000 0.957 105 K CB 0.525 32.276 32.500 -1.248 0.000 1.018 105 K HN -0.084 nan 8.250 nan 0.000 0.484 106 I N 3.122 123.669 120.570 -0.039 0.000 2.752 106 I HA -0.058 4.113 4.170 0.001 0.000 0.287 106 I C 0.200 176.508 176.117 0.318 0.000 1.188 106 I CA 0.101 61.544 61.300 0.238 0.000 1.427 106 I CB 0.366 38.508 38.000 0.236 0.000 1.365 106 I HN 0.026 nan 8.210 nan 0.000 0.585 107 K N 5.912 126.456 120.400 0.240 0.000 2.118 107 K HA 0.399 4.720 4.320 0.001 0.000 0.254 107 K C -0.846 175.654 176.600 -0.167 0.000 0.961 107 K CA -0.609 55.651 56.287 -0.046 0.000 0.876 107 K CB 1.500 33.941 32.500 -0.098 0.000 1.077 107 K HN 0.427 nan 8.250 nan 0.000 0.440 108 Y N -0.992 119.038 120.300 -0.449 0.000 2.409 108 Y HA 0.706 5.257 4.550 0.001 0.000 0.339 108 Y C -0.227 175.421 175.900 -0.420 0.000 1.033 108 Y CA -1.252 56.500 58.100 -0.580 0.000 1.094 108 Y CB 0.816 38.626 38.460 -1.083 0.000 1.210 108 Y HN 0.319 nan 8.280 nan 0.000 0.456 109 I N 3.011 123.484 120.570 -0.163 0.000 2.418 109 I HA 0.274 4.445 4.170 0.001 0.000 0.287 109 I C -0.413 175.641 176.117 -0.105 0.000 1.008 109 I CA -0.918 60.266 61.300 -0.193 0.000 1.104 109 I CB 2.130 39.987 38.000 -0.237 0.000 1.264 109 I HN 0.757 nan 8.210 nan 0.000 0.438 110 S N 3.813 119.449 115.700 -0.107 0.000 2.411 110 S HA 0.141 4.612 4.470 0.001 0.000 0.294 110 S C -0.074 174.495 174.600 -0.051 0.000 1.115 110 S CA -0.445 57.705 58.200 -0.084 0.000 1.071 110 S CB 0.253 63.378 63.200 -0.125 0.000 0.967 110 S HN 0.598 nan 8.310 nan 0.000 0.488 111 D N 3.888 124.280 120.400 -0.013 0.000 3.110 111 D HA 0.315 4.955 4.640 0.001 0.000 0.254 111 D C 1.498 177.822 176.300 0.041 0.000 1.283 111 D CA -0.080 53.943 54.000 0.040 0.000 0.944 111 D CB -0.370 40.489 40.800 0.098 0.000 1.066 111 D HN 0.711 nan 8.370 nan 0.000 0.496 112 G N 1.048 109.855 108.800 0.013 0.000 2.499 112 G HA2 -0.289 3.671 3.960 0.001 0.000 0.221 112 G HA3 -0.289 3.671 3.960 0.001 0.000 0.221 112 G C 1.365 176.285 174.900 0.033 0.000 1.109 112 G CA 0.376 45.485 45.100 0.016 0.000 0.749 112 G HN 0.342 nan 8.290 nan 0.000 0.568 113 N N -0.194 118.532 118.700 0.043 0.000 2.236 113 N HA 0.117 4.858 4.740 0.001 0.000 0.196 113 N C 1.056 176.601 175.510 0.058 0.000 1.114 113 N CA 0.641 53.719 53.050 0.046 0.000 0.859 113 N CB 0.637 39.149 38.487 0.042 0.000 0.982 113 N HN 0.128 nan 8.380 nan 0.000 0.493 114 S N -0.962 114.783 115.700 0.076 0.000 3.261 114 S HA -0.196 4.274 4.470 0.001 0.000 0.287 114 S C 1.518 176.182 174.600 0.105 0.000 1.281 114 S CA 0.940 59.198 58.200 0.097 0.000 1.053 114 S CB -1.638 61.609 63.200 0.078 0.000 1.251 114 S HN 0.401 nan 8.310 nan 0.000 0.659 115 S N 0.536 116.298 115.700 0.103 0.000 2.353 115 S HA -0.104 4.366 4.470 0.001 0.000 0.222 115 S C 1.288 175.955 174.600 0.111 0.000 1.035 115 S CA 1.690 59.944 58.200 0.090 0.000 1.025 115 S CB -0.361 62.890 63.200 0.084 0.000 0.902 115 S HN 0.642 nan 8.310 nan 0.000 0.440 116 F N 2.407 122.380 119.950 0.040 0.000 2.113 116 F HA -0.138 4.389 4.527 0.000 0.000 0.297 116 F C 2.522 178.370 175.800 0.078 0.000 1.103 116 F CA 1.641 59.671 58.000 0.050 0.000 1.248 116 F CB -0.954 38.088 39.000 0.070 0.000 0.999 116 F HN 0.099 nan 8.300 nan 0.000 0.475 117 T N -0.456 114.285 114.554 0.312 0.000 2.720 117 T HA -0.244 4.106 4.350 0.001 0.000 0.268 117 T C 1.464 176.215 174.700 0.086 0.000 1.037 117 T CA 1.834 64.082 62.100 0.247 0.000 1.144 117 T CB -0.511 68.514 68.868 0.262 0.000 0.864 117 T HN 0.347 nan 8.240 nan 0.000 0.444 118 D N 0.624 121.057 120.400 0.056 0.000 2.144 118 D HA -0.030 4.610 4.640 0.001 0.000 0.200 118 D C 2.183 178.455 176.300 -0.046 0.000 0.978 118 D CA 0.833 54.844 54.000 0.019 0.000 0.833 118 D CB -0.175 40.641 40.800 0.028 0.000 0.961 118 D HN 0.199 nan 8.370 nan 0.000 0.470 119 S N -0.686 114.951 115.700 -0.104 0.000 2.481 119 S HA -0.013 4.458 4.470 0.001 0.000 0.231 119 S C 1.548 176.016 174.600 -0.221 0.000 0.996 119 S CA 0.473 58.578 58.200 -0.160 0.000 0.942 119 S CB -0.040 63.043 63.200 -0.195 0.000 0.768 119 S HN 0.348 nan 8.310 nan 0.000 0.520 120 M N 1.232 120.673 119.600 -0.265 0.000 2.561 120 M HA 0.202 4.682 4.480 0.001 0.000 0.238 120 M C 0.061 176.271 176.300 -0.149 0.000 1.131 120 M CA 0.317 55.461 55.300 -0.261 0.000 1.046 120 M CB -0.803 31.626 32.600 -0.285 0.000 1.532 120 M HN 0.193 nan 8.290 nan 0.000 0.497 121 N N 0.471 119.113 118.700 -0.096 0.000 2.754 121 N HA -0.165 4.575 4.740 0.001 0.000 0.248 121 N C 0.165 175.648 175.510 -0.045 0.000 1.093 121 N CA 0.706 53.714 53.050 -0.069 0.000 0.699 121 N CB -0.838 37.590 38.487 -0.098 0.000 1.016 121 N HN 0.355 nan 8.380 nan 0.000 0.552 122 M N -0.519 119.104 119.600 0.038 0.000 2.412 122 M HA 0.225 4.705 4.480 0.001 0.000 0.315 122 M C 0.216 176.648 176.300 0.220 0.000 1.092 122 M CA -0.360 55.038 55.300 0.164 0.000 0.974 122 M CB 0.049 32.860 32.600 0.351 0.000 1.437 122 M HN 0.085 nan 8.290 nan 0.000 0.524 123 L N 2.535 123.845 121.223 0.146 0.000 2.260 123 L HA 0.430 4.770 4.340 0.001 0.000 0.289 123 L C -0.294 176.685 176.870 0.182 0.000 1.057 123 L CA -0.387 54.553 54.840 0.167 0.000 0.811 123 L CB 0.605 42.741 42.059 0.127 0.000 1.184 123 L HN 0.084 nan 8.230 nan 0.000 0.429 124 V N 1.248 121.299 119.914 0.227 0.000 2.960 124 V HA 0.634 4.755 4.120 0.001 0.000 0.315 124 V C -0.503 175.787 176.094 0.327 0.000 1.087 124 V CA -0.982 61.491 62.300 0.288 0.000 0.982 124 V CB 1.849 33.793 31.823 0.202 0.000 1.039 124 V HN 0.670 nan 8.190 nan 0.000 0.437 125 D N 1.673 122.347 120.400 0.457 0.000 2.351 125 D HA 0.363 5.003 4.640 0.001 0.000 0.251 125 D C 0.092 176.500 176.300 0.181 0.000 1.137 125 D CA 0.066 54.184 54.000 0.197 0.000 0.879 125 D CB 1.234 42.056 40.800 0.038 0.000 1.181 125 D HN 0.719 nan 8.370 nan 0.000 0.448 126 K N 2.001 122.476 120.400 0.125 0.000 2.972 126 K HA 0.160 4.480 4.320 0.001 0.000 0.209 126 K C 0.792 177.423 176.600 0.051 0.000 1.128 126 K CA -0.181 56.201 56.287 0.158 0.000 1.024 126 K CB 0.629 33.266 32.500 0.229 0.000 0.754 126 K HN 0.173 nan 8.250 nan 0.000 0.454 127 S N 1.807 117.466 115.700 -0.069 0.000 2.447 127 S HA -0.134 4.336 4.470 0.001 0.000 0.233 127 S C 1.678 176.008 174.600 -0.451 0.000 1.006 127 S CA 1.292 59.346 58.200 -0.243 0.000 0.957 127 S CB -0.152 62.907 63.200 -0.234 0.000 0.773 127 S HN 0.538 nan 8.310 nan 0.000 0.507 128 N N 0.933 119.427 118.700 -0.343 0.000 2.453 128 N HA -0.087 4.653 4.740 0.001 0.000 0.183 128 N C 0.724 175.973 175.510 -0.435 0.000 1.041 128 N CA 0.934 53.711 53.050 -0.455 0.000 0.900 128 N CB -0.565 37.630 38.487 -0.487 0.000 0.961 128 N HN 0.485 nan 8.380 nan 0.000 0.443 129 F N -0.962 118.973 119.950 -0.024 0.000 2.661 129 F HA 0.339 4.866 4.527 0.000 0.000 0.306 129 F C -0.336 175.617 175.800 0.254 0.000 1.094 129 F CA -0.891 57.193 58.000 0.141 0.000 1.254 129 F CB 0.026 39.078 39.000 0.087 0.000 1.040 129 F HN -0.318 nan 8.300 nan 0.000 0.562 130 F N 0.373 120.404 119.950 0.135 0.000 2.983 130 F HA -0.296 4.231 4.527 0.001 0.000 0.288 130 F C 0.710 176.560 175.800 0.083 0.000 0.980 130 F CA 0.462 58.512 58.000 0.083 0.000 0.965 130 F CB -1.954 37.083 39.000 0.060 0.000 0.967 130 F HN 0.127 nan 8.300 nan 0.000 0.800 131 M N -0.800 118.890 119.600 0.151 0.000 2.289 131 M HA 0.365 4.845 4.480 0.001 0.000 0.335 131 M C 1.536 177.880 176.300 0.073 0.000 0.961 131 M CA 0.578 55.948 55.300 0.116 0.000 1.018 131 M CB 0.747 33.421 32.600 0.123 0.000 1.678 131 M HN 0.531 nan 8.290 nan 0.000 0.589 132 G N 2.043 110.867 108.800 0.040 0.000 2.575 132 G HA2 -0.237 3.724 3.960 0.001 0.000 0.267 132 G HA3 -0.237 3.724 3.960 0.001 0.000 0.267 132 G C -0.164 174.765 174.900 0.048 0.000 1.264 132 G CA -0.554 44.560 45.100 0.023 0.000 0.935 132 G HN 0.225 nan 8.290 nan 0.000 0.568 133 M N 1.353 120.983 119.600 0.050 0.000 2.200 133 M HA 0.501 4.981 4.480 0.001 0.000 0.355 133 M C 0.728 177.083 176.300 0.093 0.000 1.283 133 M CA 0.360 55.708 55.300 0.079 0.000 1.124 133 M CB 0.886 33.526 32.600 0.067 0.000 1.625 133 M HN 0.585 nan 8.290 nan 0.000 0.463 134 R N 2.731 123.307 120.500 0.126 0.000 2.836 134 R HA 0.656 4.996 4.340 0.001 0.000 0.269 134 R C -2.721 173.678 176.300 0.165 0.000 1.010 134 R CA -2.147 54.024 56.100 0.119 0.000 0.930 134 R CB 0.862 31.220 30.300 0.097 0.000 1.218 134 R HN 0.263 nan 8.270 nan 0.000 0.473 135 P HA 0.083 nan 4.420 nan 0.000 0.275 135 P C -0.369 177.086 177.300 0.259 0.000 1.227 135 P CA -0.296 62.929 63.100 0.208 0.000 0.781 135 P CB 0.644 32.425 31.700 0.134 0.000 0.906 136 W N 5.050 126.453 121.300 0.171 0.000 2.170 136 W HA 0.179 4.839 4.660 0.000 0.000 0.336 136 W C 0.216 176.854 176.519 0.198 0.000 1.283 136 W CA -0.511 56.942 57.345 0.180 0.000 1.224 136 W CB 0.599 30.180 29.460 0.202 0.000 1.132 136 W HN 0.298 nan 8.180 nan 0.000 0.571 137 R N 5.376 125.544 120.500 -0.553 0.000 2.316 137 R HA 0.243 4.583 4.340 0.001 0.000 0.314 137 R C -1.263 174.983 176.300 -0.089 0.000 1.069 137 R CA 0.128 56.011 56.100 -0.363 0.000 0.959 137 R CB -0.082 29.970 30.300 -0.413 0.000 0.987 137 R HN 0.398 nan 8.270 nan 0.000 0.446 138 F N 1.064 121.011 119.950 -0.004 0.000 2.741 138 F HA 0.559 5.086 4.527 0.001 0.000 0.311 138 F C -2.064 173.795 175.800 0.098 0.000 1.149 138 F CA -1.143 56.922 58.000 0.109 0.000 0.930 138 F CB 1.037 40.163 39.000 0.210 0.000 1.312 138 F HN 0.043 nan 8.300 nan 0.000 0.450 139 V N 1.660 121.869 119.914 0.492 0.000 2.638 139 V HA 0.925 5.046 4.120 0.001 0.000 0.306 139 V C -0.599 175.826 176.094 0.553 0.000 1.052 139 V CA -0.301 62.171 62.300 0.286 0.000 0.885 139 V CB 1.294 33.124 31.823 0.012 0.000 0.999 139 V HN 1.317 nan 8.190 nan 0.000 0.424 140 A N 5.051 128.150 122.820 0.465 0.000 2.475 140 A HA 0.909 5.230 4.320 0.001 0.000 0.301 140 A C -1.073 176.726 177.584 0.359 0.000 1.059 140 A CA -0.605 51.693 52.037 0.435 0.000 0.710 140 A CB 1.397 20.640 19.000 0.405 0.000 1.288 140 A HN 0.739 nan 8.150 nan 0.000 0.408 141 I N 1.913 122.699 120.570 0.361 0.000 2.321 141 I HA 0.392 4.562 4.170 0.001 0.000 0.291 141 I C -0.850 175.425 176.117 0.264 0.000 0.998 141 I CA -0.646 60.889 61.300 0.392 0.000 1.227 141 I CB 1.550 39.821 38.000 0.452 0.000 1.368 141 I HN 0.269 nan 8.210 nan 0.000 0.466 142 V N 6.096 126.170 119.914 0.267 0.000 2.407 142 V HA 0.335 4.455 4.120 0.001 0.000 0.291 142 V C -0.211 175.988 176.094 0.175 0.000 1.018 142 V CA -0.588 61.838 62.300 0.210 0.000 0.842 142 V CB 1.595 33.577 31.823 0.265 0.000 0.996 142 V HN 0.714 nan 8.190 nan 0.000 0.426 143 E N 4.693 124.953 120.200 0.100 0.000 2.155 143 E HA 0.377 4.728 4.350 0.001 0.000 0.264 143 E C -0.253 176.377 176.600 0.050 0.000 0.886 143 E CA -0.524 55.907 56.400 0.051 0.000 0.752 143 E CB 0.630 30.329 29.700 -0.001 0.000 1.133 143 E HN 0.698 nan 8.360 nan 0.000 0.414 144 N N 4.087 122.825 118.700 0.063 0.000 2.725 144 N HA -0.257 4.483 4.740 0.001 0.000 0.251 144 N C -0.617 174.905 175.510 0.020 0.000 1.031 144 N CA 1.375 54.449 53.050 0.041 0.000 0.720 144 N CB -1.494 36.997 38.487 0.008 0.000 0.930 144 N HN 0.949 nan 8.380 nan 0.000 0.543 145 N N -1.805 116.937 118.700 0.070 0.000 2.863 145 N HA -0.218 4.522 4.740 0.001 0.000 0.245 145 N C -0.608 174.892 175.510 -0.016 0.000 1.001 145 N CA 1.210 54.262 53.050 0.003 0.000 0.901 145 N CB -0.573 37.799 38.487 -0.192 0.000 1.124 145 N HN 0.530 nan 8.380 nan 0.000 0.582 146 I N 1.356 121.932 120.570 0.010 0.000 2.336 146 I HA 0.201 4.372 4.170 0.001 0.000 0.292 146 I C 0.028 176.163 176.117 0.030 0.000 0.991 146 I CA -0.862 60.442 61.300 0.008 0.000 1.227 146 I CB 1.268 39.270 38.000 0.003 0.000 1.366 146 I HN -0.016 nan 8.210 nan 0.000 0.466 147 L N 8.595 129.828 121.223 0.017 0.000 2.433 147 L HA 0.129 4.470 4.340 0.001 0.000 0.284 147 L C 0.585 177.467 176.870 0.021 0.000 1.120 147 L CA 0.641 55.497 54.840 0.026 0.000 0.879 147 L CB 0.792 42.845 42.059 -0.010 0.000 1.232 147 L HN 0.488 nan 8.230 nan 0.000 0.454 148 V N 3.471 123.417 119.914 0.053 0.000 2.407 148 V HA 0.106 4.227 4.120 0.001 0.000 0.245 148 V C 1.054 177.161 176.094 0.023 0.000 1.041 148 V CA 1.053 63.387 62.300 0.057 0.000 1.040 148 V CB -0.514 31.370 31.823 0.101 0.000 0.671 148 V HN 0.683 nan 8.190 nan 0.000 0.455 149 K N 0.138 120.540 120.400 0.003 0.000 2.525 149 K HA 0.497 4.817 4.320 0.001 0.000 0.254 149 K C -1.552 174.936 176.600 -0.187 0.000 0.934 149 K CA -0.559 55.610 56.287 -0.197 0.000 0.802 149 K CB 2.075 34.362 32.500 -0.355 0.000 1.295 149 K HN 0.131 nan 8.250 nan 0.000 0.433 150 M N 3.739 123.120 119.600 -0.365 0.000 2.311 150 M HA 0.537 5.017 4.480 0.001 0.000 0.325 150 M C -1.774 174.296 176.300 -0.385 0.000 1.061 150 M CA -0.263 54.907 55.300 -0.216 0.000 0.957 150 M CB 0.896 33.381 32.600 -0.191 0.000 1.646 150 M HN 0.406 nan 8.290 nan 0.000 0.434 151 F N 4.424 124.406 119.950 0.054 0.000 2.564 151 F HA 0.383 4.910 4.527 0.001 0.000 0.361 151 F C -0.218 175.699 175.800 0.196 0.000 1.161 151 F CA -0.585 57.469 58.000 0.091 0.000 1.198 151 F CB 0.637 39.697 39.000 0.099 0.000 1.424 151 F HN 0.597 nan 8.300 nan 0.000 0.517 152 Q N 0.529 120.512 119.800 0.305 0.000 2.235 152 Q HA 0.458 4.798 4.340 0.001 0.000 0.256 152 Q C -0.398 175.852 176.000 0.415 0.000 0.951 152 Q CA -1.053 55.001 55.803 0.418 0.000 0.890 152 Q CB 1.868 30.837 28.738 0.386 0.000 1.279 152 Q HN 0.198 nan 8.270 nan 0.000 0.444 153 E N 2.120 122.586 120.200 0.443 0.000 2.415 153 E HA 0.054 4.404 4.350 0.001 0.000 0.262 153 E C -0.496 176.456 176.600 0.587 0.000 1.038 153 E CA 0.166 56.795 56.400 0.381 0.000 0.921 153 E CB 0.546 30.294 29.700 0.081 0.000 0.950 153 E HN 0.450 nan 8.360 nan 0.000 0.438 154 K N 1.419 122.041 120.400 0.370 0.000 2.219 154 K HA 0.002 4.322 4.320 0.001 0.000 0.258 154 K C -0.231 176.534 176.600 0.274 0.000 1.008 154 K CA -0.266 56.179 56.287 0.264 0.000 0.928 154 K CB 0.349 32.947 32.500 0.163 0.000 0.983 154 K HN 0.355 nan 8.250 nan 0.000 0.484 155 D N 1.328 121.781 120.400 0.089 0.000 2.697 155 D HA -0.169 4.471 4.640 0.001 0.000 0.238 155 D C -0.294 175.885 176.300 -0.201 0.000 1.152 155 D CA 0.933 54.924 54.000 -0.015 0.000 0.666 155 D CB -0.583 40.249 40.800 0.054 0.000 1.037 155 D HN 0.485 nan 8.370 nan 0.000 0.423 156 K N 1.168 121.228 120.400 -0.567 0.000 2.511 156 K HA -0.003 4.317 4.320 0.001 0.000 0.280 156 K C 0.621 176.732 176.600 -0.815 0.000 1.008 156 K CA 0.703 56.114 56.287 -1.460 0.000 1.050 156 K CB 0.493 32.086 32.500 -1.512 0.000 0.889 156 K HN 0.489 nan 8.250 nan 0.000 0.484 157 Q N 2.103 121.472 119.800 -0.717 0.000 2.685 157 Q HA 0.260 4.600 4.340 0.001 0.000 0.301 157 Q C -1.377 174.459 176.000 -0.272 0.000 0.924 157 Q CA -1.016 54.551 55.803 -0.393 0.000 0.755 157 Q CB 0.839 29.485 28.738 -0.154 0.000 1.470 157 Q HN 0.649 nan 8.270 nan 0.000 0.434 158 H N 0.863 119.919 119.070 -0.023 0.000 2.487 158 H HA 0.347 4.903 4.556 0.001 0.000 0.333 158 H C -0.487 174.863 175.328 0.037 0.000 1.114 158 H CA -0.206 55.855 56.048 0.020 0.000 1.310 158 H CB 0.798 30.555 29.762 -0.009 0.000 1.462 158 H HN 0.676 nan 8.280 nan 0.000 0.516 159 N N 1.401 120.213 118.700 0.187 0.000 2.725 159 N HA -0.232 4.508 4.740 0.001 0.000 0.251 159 N C -0.381 175.183 175.510 0.090 0.000 1.031 159 N CA 0.494 53.596 53.050 0.087 0.000 0.720 159 N CB -0.957 37.531 38.487 0.001 0.000 0.930 159 N HN 0.575 nan 8.380 nan 0.000 0.543 160 I N 0.456 121.143 120.570 0.195 0.000 2.754 160 I HA -0.108 4.062 4.170 0.001 0.000 0.285 160 I C 1.559 177.811 176.117 0.225 0.000 1.166 160 I CA 0.167 61.598 61.300 0.218 0.000 1.417 160 I CB 0.702 38.903 38.000 0.334 0.000 1.382 160 I HN 0.089 nan 8.210 nan 0.000 0.588 161 Q N 4.010 123.919 119.800 0.181 0.000 2.297 161 Q HA 0.055 4.395 4.340 0.001 0.000 0.203 161 Q C 0.824 177.024 176.000 0.332 0.000 0.931 161 Q CA 0.806 56.729 55.803 0.199 0.000 0.885 161 Q CB -0.196 28.602 28.738 0.100 0.000 0.991 161 Q HN 0.866 nan 8.270 nan 0.000 0.498 162 T N -1.062 113.633 114.554 0.234 0.000 2.810 162 T HA 0.341 4.692 4.350 0.001 0.000 0.277 162 T C -0.377 174.410 174.700 0.144 0.000 0.973 162 T CA -0.657 61.550 62.100 0.177 0.000 0.949 162 T CB 1.269 70.216 68.868 0.132 0.000 1.075 162 T HN -0.133 nan 8.240 nan 0.000 0.537 163 D N 1.569 122.007 120.400 0.064 0.000 2.443 163 D HA 0.336 4.977 4.640 0.001 0.000 0.281 163 D C -2.372 173.932 176.300 0.006 0.000 1.210 163 D CA -1.718 52.275 54.000 -0.011 0.000 0.875 163 D CB 0.311 41.063 40.800 -0.079 0.000 1.125 163 D HN 0.402 nan 8.370 nan 0.000 0.503 164 P HA 0.051 nan 4.420 nan 0.000 0.263 164 P C -1.102 176.256 177.300 0.098 0.000 1.195 164 P CA -0.155 62.975 63.100 0.051 0.000 0.762 164 P CB 0.365 32.100 31.700 0.058 0.000 0.799 165 Y N 2.601 122.885 120.300 -0.028 0.000 2.475 165 Y HA 0.283 4.833 4.550 0.000 0.000 0.343 165 Y C -0.286 175.622 175.900 0.014 0.000 1.068 165 Y CA -0.982 57.106 58.100 -0.019 0.000 1.307 165 Y CB 0.867 39.314 38.460 -0.021 0.000 1.097 165 Y HN 0.463 nan 8.280 nan 0.000 0.530 166 D N 2.306 122.663 120.400 -0.072 0.000 2.712 166 D HA 0.074 4.715 4.640 0.001 0.000 0.181 166 D C 1.350 177.621 176.300 -0.049 0.000 1.434 166 D CA 0.399 54.329 54.000 -0.116 0.000 1.446 166 D CB 0.174 40.969 40.800 -0.009 0.000 1.609 166 D HN 0.254 nan 8.370 nan 0.000 0.340 167 I N 1.819 122.433 120.570 0.072 0.000 2.394 167 I HA -0.079 4.091 4.170 0.001 0.000 0.251 167 I C 1.894 178.131 176.117 0.199 0.000 1.136 167 I CA 1.461 62.859 61.300 0.163 0.000 1.425 167 I CB -1.255 36.875 38.000 0.217 0.000 1.079 167 I HN 0.200 nan 8.210 nan 0.000 0.425 168 S N -0.381 115.425 115.700 0.177 0.000 2.577 168 S HA 0.044 4.514 4.470 0.001 0.000 0.219 168 S C 0.972 175.702 174.600 0.217 0.000 0.962 168 S CA -0.365 57.972 58.200 0.228 0.000 0.921 168 S CB -1.018 62.358 63.200 0.293 0.000 0.789 168 S HN 0.523 nan 8.310 nan 0.000 0.497 169 T N -0.447 114.043 114.554 -0.107 0.000 2.900 169 T HA 0.339 4.689 4.350 0.001 0.000 0.307 169 T C 1.494 176.119 174.700 -0.125 0.000 1.065 169 T CA -0.402 61.498 62.100 -0.333 0.000 1.105 169 T CB 0.917 69.450 68.868 -0.558 0.000 0.979 169 T HN -0.025 nan 8.240 nan 0.000 0.544 170 V N 2.224 121.969 119.914 -0.282 0.000 2.252 170 V HA -0.232 3.889 4.120 0.001 0.000 0.249 170 V C 2.640 178.611 176.094 -0.206 0.000 1.056 170 V CA 2.250 64.293 62.300 -0.428 0.000 1.022 170 V CB -0.991 30.486 31.823 -0.576 0.000 0.641 170 V HN 0.832 nan 8.190 nan 0.000 0.445 171 N N 0.182 118.761 118.700 -0.202 0.000 2.381 171 N HA -0.118 4.623 4.740 0.001 0.000 0.182 171 N C 1.670 177.137 175.510 -0.071 0.000 1.025 171 N CA 1.199 54.158 53.050 -0.151 0.000 0.888 171 N CB -0.614 37.787 38.487 -0.143 0.000 0.965 171 N HN 0.576 nan 8.380 nan 0.000 0.438 172 N N 0.099 118.765 118.700 -0.057 0.000 2.216 172 N HA -0.033 4.707 4.740 0.001 0.000 0.183 172 N C 1.396 176.941 175.510 0.058 0.000 1.017 172 N CA 0.517 53.586 53.050 0.031 0.000 0.861 172 N CB 0.072 38.591 38.487 0.053 0.000 0.986 172 N HN -0.087 nan 8.380 nan 0.000 0.428 173 V N 0.763 120.616 119.914 -0.101 0.000 2.453 173 V HA -0.129 3.991 4.120 0.001 0.000 0.247 173 V C 2.058 178.246 176.094 0.158 0.000 1.048 173 V CA 1.424 63.587 62.300 -0.228 0.000 1.049 173 V CB -0.396 31.281 31.823 -0.243 0.000 0.672 173 V HN 0.321 nan 8.190 nan 0.000 0.457 174 K N 0.073 120.528 120.400 0.092 0.000 2.097 174 K HA -0.220 4.100 4.320 0.001 0.000 0.206 174 K C 2.197 178.872 176.600 0.125 0.000 1.049 174 K CA 1.590 57.916 56.287 0.065 0.000 0.933 174 K CB -0.161 32.175 32.500 -0.273 0.000 0.717 174 K HN 0.561 nan 8.250 nan 0.000 0.442 175 E N 0.631 120.900 120.200 0.114 0.000 2.085 175 E HA -0.230 4.120 4.350 0.001 0.000 0.194 175 E C 1.843 178.569 176.600 0.210 0.000 0.994 175 E CA 1.088 57.566 56.400 0.130 0.000 0.801 175 E CB -0.114 29.661 29.700 0.125 0.000 0.743 175 E HN 0.274 nan 8.360 nan 0.000 0.453 176 F N 1.178 121.247 119.950 0.199 0.000 2.102 176 F HA -0.132 4.396 4.527 0.001 0.000 0.298 176 F C 1.889 177.825 175.800 0.227 0.000 1.105 176 F CA 1.334 59.494 58.000 0.267 0.000 1.239 176 F CB -0.159 39.147 39.000 0.510 0.000 0.991 176 F HN -0.001 nan 8.300 nan 0.000 0.474 177 L N 0.432 121.805 121.223 0.250 0.000 2.093 177 L HA -0.179 4.162 4.340 0.001 0.000 0.208 177 L C 2.867 179.743 176.870 0.011 0.000 1.085 177 L CA 1.544 56.459 54.840 0.125 0.000 0.755 177 L CB -1.343 40.892 42.059 0.293 0.000 0.904 177 L HN 0.219 nan 8.230 nan 0.000 0.435 178 K N 0.580 121.013 120.400 0.056 0.000 1.985 178 K HA -0.165 4.155 4.320 0.001 0.000 0.210 178 K C 1.617 178.196 176.600 -0.034 0.000 1.047 178 K CA 1.845 58.148 56.287 0.026 0.000 0.932 178 K CB -2.118 30.407 32.500 0.041 0.000 0.716 178 K HN 0.558 nan 8.250 nan 0.000 0.439 179 N N 1.228 119.895 118.700 -0.056 0.000 2.509 179 N HA 0.287 5.027 4.740 0.001 0.000 0.239 179 N C 0.723 176.120 175.510 -0.188 0.000 1.215 179 N CA 0.730 53.730 53.050 -0.083 0.000 0.882 179 N CB -1.736 36.727 38.487 -0.039 0.000 1.189 179 N HN 1.059 nan 8.380 nan 0.000 0.490 180 N N 0.000 118.563 118.700 -0.229 0.000 1.763 180 N HA 0.000 4.740 4.740 0.001 0.000 0.220 180 N CA 0.000 52.858 53.050 -0.321 0.000 0.885 180 N CB 0.000 38.363 38.487 -0.206 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667