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 2qlc_1_H DATA FIRST_RESID 3 DATA SEQUENCE LKVKGARDVF EYMKGRIPDE TKEHLFVLFL STKNQILRHE TITIGTLTAS DATA SEQUENCE LIHPREIFKA AIRESAHSII LVHNHPSGDV QPSNADKQVT SILKKAGDLL DATA SEQUENCE QIELLDHVIV GNNDWFSFRD HALL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.847 176.870 -0.038 0.000 1.165 3 L CA 0.000 54.846 54.840 0.011 0.000 0.813 3 L CB 0.000 42.067 42.059 0.014 0.000 0.961 4 K N 1.544 121.927 120.400 -0.028 0.000 2.156 4 K HA 0.671 4.991 4.320 0.000 0.000 0.271 4 K C -0.859 175.714 176.600 -0.046 0.000 0.995 4 K CA -0.580 55.685 56.287 -0.038 0.000 0.890 4 K CB 2.325 34.812 32.500 -0.021 0.000 1.073 4 K HN -0.056 nan 8.250 nan 0.000 0.454 5 V N 4.685 124.564 119.914 -0.058 0.000 2.364 5 V HA 0.098 4.218 4.120 0.000 0.000 0.272 5 V C 0.499 176.572 176.094 -0.035 0.000 1.036 5 V CA -0.609 61.654 62.300 -0.061 0.000 0.880 5 V CB 1.017 32.789 31.823 -0.084 0.000 0.991 5 V HN 0.845 nan 8.190 nan 0.000 0.460 6 K N 3.373 123.756 120.400 -0.029 0.000 2.276 6 K HA 0.375 4.695 4.320 0.000 0.000 0.198 6 K C 0.740 177.332 176.600 -0.013 0.000 1.052 6 K CA 0.677 56.956 56.287 -0.014 0.000 0.984 6 K CB 0.833 33.329 32.500 -0.007 0.000 0.836 6 K HN 0.724 nan 8.250 nan 0.000 0.490 7 G N -0.462 108.320 108.800 -0.030 0.000 2.663 7 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 7 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 7 G C 0.139 174.985 174.900 -0.090 0.000 1.372 7 G CA -0.195 44.888 45.100 -0.029 0.000 0.781 7 G HN -0.038 nan 8.290 nan 0.000 0.491 8 A N -0.335 122.427 122.820 -0.096 0.000 1.978 8 A HA -0.062 4.258 4.320 0.000 0.000 0.220 8 A C 2.215 179.389 177.584 -0.684 0.000 1.170 8 A CA 2.210 54.090 52.037 -0.260 0.000 0.636 8 A CB -0.455 18.499 19.000 -0.076 0.000 0.810 8 A HN 0.641 nan 8.150 nan 0.000 0.448 9 R N -0.191 119.935 120.500 -0.624 0.000 2.091 9 R HA -0.175 4.166 4.340 0.000 0.000 0.238 9 R C 1.239 177.318 176.300 -0.368 0.000 1.136 9 R CA 1.848 57.473 56.100 -0.791 0.000 0.959 9 R CB -0.354 29.807 30.300 -0.232 0.000 0.856 9 R HN 0.477 nan 8.270 nan 0.000 0.437 10 D N -0.115 120.161 120.400 -0.208 0.000 2.218 10 D HA -0.124 4.516 4.640 0.000 0.000 0.204 10 D C 1.908 178.142 176.300 -0.110 0.000 0.976 10 D CA 0.995 54.927 54.000 -0.114 0.000 0.853 10 D CB -0.039 40.712 40.800 -0.080 0.000 0.939 10 D HN 0.142 nan 8.370 nan 0.000 0.481 11 V N 0.928 120.741 119.914 -0.170 0.000 2.270 11 V HA -0.214 3.906 4.120 0.000 0.000 0.245 11 V C 2.180 178.220 176.094 -0.090 0.000 1.043 11 V CA 1.210 63.438 62.300 -0.119 0.000 1.014 11 V CB -0.658 31.091 31.823 -0.124 0.000 0.645 11 V HN 0.069 nan 8.190 nan 0.000 0.447 12 F N 1.317 121.062 119.950 -0.342 0.000 2.126 12 F HA -0.211 4.316 4.527 0.000 0.000 0.299 12 F C 2.325 178.030 175.800 -0.158 0.000 1.096 12 F CA 2.194 60.040 58.000 -0.256 0.000 1.255 12 F CB -0.171 38.588 39.000 -0.402 0.000 0.997 12 F HN 0.222 nan 8.300 nan 0.000 0.479 13 E N -1.361 118.722 120.200 -0.196 0.000 2.107 13 E HA -0.226 4.124 4.350 0.000 0.000 0.191 13 E C 1.965 178.435 176.600 -0.217 0.000 0.982 13 E CA 1.135 57.406 56.400 -0.216 0.000 0.809 13 E CB -0.484 29.186 29.700 -0.050 0.000 0.756 13 E HN 0.608 nan 8.360 nan 0.000 0.459 14 Y N 0.698 120.846 120.300 -0.253 0.000 2.165 14 Y HA -0.223 4.328 4.550 0.000 0.000 0.286 14 Y C 1.976 177.668 175.900 -0.347 0.000 1.155 14 Y CA 1.388 59.336 58.100 -0.254 0.000 1.164 14 Y CB 0.119 38.444 38.460 -0.224 0.000 0.978 14 Y HN -0.004 nan 8.280 nan 0.000 0.513 15 M N 0.261 119.623 119.600 -0.396 0.000 2.558 15 M HA 0.015 4.495 4.480 0.000 0.000 0.255 15 M C 0.502 176.475 176.300 -0.545 0.000 1.113 15 M CA 0.567 55.538 55.300 -0.548 0.000 1.097 15 M CB -0.927 31.423 32.600 -0.416 0.000 1.426 15 M HN -0.058 nan 8.290 nan 0.000 0.488 16 K N 0.687 120.759 120.400 -0.547 0.000 2.379 16 K HA 0.355 4.676 4.320 0.000 0.000 0.284 16 K C 1.073 177.466 176.600 -0.345 0.000 1.044 16 K CA 0.996 56.994 56.287 -0.481 0.000 0.974 16 K CB -0.051 32.113 32.500 -0.560 0.000 0.962 16 K HN 0.431 nan 8.250 nan 0.000 0.474 17 G N 3.883 112.524 108.800 -0.266 0.000 2.179 17 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 17 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 17 G C 0.857 175.619 174.900 -0.231 0.000 0.977 17 G CA 0.544 45.520 45.100 -0.207 0.000 0.641 17 G HN 0.649 nan 8.290 nan 0.000 0.533 18 R N -0.418 119.883 120.500 -0.331 0.000 2.334 18 R HA 0.354 4.694 4.340 0.000 0.000 0.216 18 R C 0.896 177.000 176.300 -0.326 0.000 0.905 18 R CA -0.070 55.817 56.100 -0.356 0.000 1.064 18 R CB 0.345 30.297 30.300 -0.580 0.000 1.046 18 R HN 0.444 nan 8.270 nan 0.000 0.508 19 I N 2.414 122.808 120.570 -0.293 0.000 2.396 19 I HA 0.084 4.254 4.170 0.000 0.000 0.289 19 I C -1.383 174.653 176.117 -0.134 0.000 1.056 19 I CA -1.886 59.280 61.300 -0.223 0.000 1.365 19 I CB 1.283 39.190 38.000 -0.155 0.000 1.407 19 I HN -0.193 nan 8.210 nan 0.000 0.509 20 P HA -0.153 nan 4.420 nan 0.000 0.214 20 P C -0.568 176.765 177.300 0.055 0.000 1.163 20 P CA 1.518 64.624 63.100 0.011 0.000 0.889 20 P CB 0.051 31.816 31.700 0.109 0.000 0.790 21 D N -2.546 117.933 120.400 0.131 0.000 2.947 21 D HA 0.089 4.729 4.640 0.000 0.000 0.224 21 D C 0.040 176.448 176.300 0.180 0.000 1.230 21 D CA -0.659 53.417 54.000 0.127 0.000 0.871 21 D CB 0.844 41.711 40.800 0.112 0.000 1.671 21 D HN 0.024 nan 8.370 nan 0.000 0.507 22 E N 0.543 120.808 120.200 0.109 0.000 2.347 22 E HA -0.077 4.273 4.350 0.000 0.000 0.196 22 E C 1.056 177.726 176.600 0.116 0.000 1.008 22 E CA 0.784 57.253 56.400 0.115 0.000 0.852 22 E CB -0.027 29.716 29.700 0.072 0.000 0.783 22 E HN 0.552 nan 8.360 nan 0.000 0.505 23 T N 1.465 116.079 114.554 0.099 0.000 2.680 23 T HA -0.158 4.192 4.350 0.000 0.000 0.268 23 T C 0.892 175.636 174.700 0.073 0.000 1.033 23 T CA 1.347 63.492 62.100 0.076 0.000 1.152 23 T CB 0.016 68.922 68.868 0.063 0.000 0.859 23 T HN 0.015 nan 8.240 nan 0.000 0.452 24 K N 1.747 122.207 120.400 0.101 0.000 2.156 24 K HA 0.448 4.768 4.320 0.000 0.000 0.250 24 K C -0.329 176.296 176.600 0.041 0.000 0.955 24 K CA -0.432 55.864 56.287 0.016 0.000 0.855 24 K CB 1.350 33.787 32.500 -0.105 0.000 1.101 24 K HN 0.308 nan 8.250 nan 0.000 0.434 25 E N 1.515 121.699 120.200 -0.027 0.000 2.316 25 E HA 0.122 4.472 4.350 0.000 0.000 0.275 25 E C -0.755 175.755 176.600 -0.150 0.000 1.029 25 E CA -0.008 56.406 56.400 0.022 0.000 0.871 25 E CB 0.474 30.229 29.700 0.092 0.000 1.022 25 E HN 0.336 nan 8.360 nan 0.000 0.418 26 H N 0.872 119.939 119.070 -0.005 0.000 2.747 26 H HA 0.395 4.951 4.556 0.000 0.000 0.371 26 H C -0.890 174.336 175.328 -0.168 0.000 1.161 26 H CA -0.800 55.114 56.048 -0.225 0.000 1.167 26 H CB 1.333 30.767 29.762 -0.547 0.000 1.732 26 H HN 0.205 nan 8.280 nan 0.000 0.544 27 L N 3.593 124.694 121.223 -0.204 0.000 2.325 27 L HA 0.486 4.826 4.340 0.000 0.000 0.281 27 L C -1.494 175.164 176.870 -0.354 0.000 1.004 27 L CA -0.423 54.349 54.840 -0.112 0.000 0.823 27 L CB 0.186 42.200 42.059 -0.075 0.000 1.236 27 L HN 0.579 nan 8.230 nan 0.000 0.415 28 F N 3.585 123.560 119.950 0.041 0.000 2.556 28 F HA 0.653 5.180 4.527 0.000 0.000 0.327 28 F C 0.132 175.860 175.800 -0.120 0.000 1.059 28 F CA -0.892 57.111 58.000 0.005 0.000 0.953 28 F CB 2.071 41.098 39.000 0.044 0.000 1.227 28 F HN 0.044 nan 8.300 nan 0.000 0.478 29 V N 3.056 122.971 119.914 0.002 0.000 2.540 29 V HA 0.424 4.545 4.120 0.000 0.000 0.302 29 V C -0.880 174.923 176.094 -0.485 0.000 1.035 29 V CA -0.711 61.400 62.300 -0.314 0.000 0.873 29 V CB 1.806 33.333 31.823 -0.494 0.000 0.992 29 V HN 0.399 nan 8.190 nan 0.000 0.428 30 L N 5.173 126.126 121.223 -0.449 0.000 2.295 30 L HA 0.583 4.923 4.340 0.000 0.000 0.285 30 L C -0.554 176.001 176.870 -0.525 0.000 1.035 30 L CA 0.051 54.649 54.840 -0.404 0.000 0.806 30 L CB 0.855 42.751 42.059 -0.271 0.000 1.214 30 L HN 0.400 nan 8.230 nan 0.000 0.426 31 F N 4.068 124.004 119.950 -0.022 0.000 2.415 31 F HA 0.584 5.111 4.527 0.000 0.000 0.348 31 F C 0.093 175.876 175.800 -0.028 0.000 1.119 31 F CA -0.594 57.394 58.000 -0.020 0.000 1.069 31 F CB 0.724 39.721 39.000 -0.005 0.000 1.124 31 F HN 0.127 nan 8.300 nan 0.000 0.472 32 L N 2.479 123.786 121.223 0.140 0.000 2.342 32 L HA 0.567 4.908 4.340 0.000 0.000 0.271 32 L C 0.218 177.161 176.870 0.122 0.000 1.008 32 L CA -0.991 53.896 54.840 0.078 0.000 0.818 32 L CB 2.185 44.262 42.059 0.031 0.000 1.296 32 L HN 0.685 nan 8.230 nan 0.000 0.427 33 S N -0.345 115.404 115.700 0.080 0.000 2.634 33 S HA 0.119 4.589 4.470 0.000 0.000 0.261 33 S C 1.043 175.682 174.600 0.065 0.000 1.271 33 S CA -0.325 57.916 58.200 0.069 0.000 0.985 33 S CB 1.133 64.346 63.200 0.021 0.000 0.968 33 S HN 0.643 nan 8.310 nan 0.000 0.568 34 T N 1.048 115.567 114.554 -0.058 0.000 2.778 34 T HA -0.099 4.251 4.350 0.000 0.000 0.269 34 T C 1.271 175.900 174.700 -0.120 0.000 1.050 34 T CA 1.542 63.469 62.100 -0.288 0.000 1.137 34 T CB -0.382 68.261 68.868 -0.376 0.000 0.860 34 T HN 0.594 nan 8.240 nan 0.000 0.468 35 K N 0.925 121.291 120.400 -0.057 0.000 2.505 35 K HA 0.150 4.470 4.320 0.000 0.000 0.192 35 K C 0.428 177.023 176.600 -0.009 0.000 1.025 35 K CA -0.089 56.180 56.287 -0.030 0.000 1.086 35 K CB -0.055 32.430 32.500 -0.026 0.000 0.840 35 K HN 0.394 nan 8.250 nan 0.000 0.514 36 N N 1.692 120.399 118.700 0.011 0.000 2.741 36 N HA -0.166 4.574 4.740 0.000 0.000 0.250 36 N C -0.898 174.600 175.510 -0.019 0.000 1.115 36 N CA 0.267 53.322 53.050 0.010 0.000 0.724 36 N CB -0.288 38.202 38.487 0.005 0.000 1.090 36 N HN 0.299 nan 8.380 nan 0.000 0.558 37 Q N 0.676 120.467 119.800 -0.015 0.000 2.267 37 Q HA 0.291 4.631 4.340 0.000 0.000 0.255 37 Q C 0.433 176.406 176.000 -0.045 0.000 0.923 37 Q CA -0.160 55.624 55.803 -0.031 0.000 0.925 37 Q CB 1.238 29.969 28.738 -0.012 0.000 1.195 37 Q HN 0.309 nan 8.270 nan 0.000 0.417 38 I N 3.704 124.208 120.570 -0.111 0.000 2.581 38 I HA -0.156 4.014 4.170 0.000 0.000 0.285 38 I C 1.401 177.499 176.117 -0.032 0.000 1.129 38 I CA 0.224 61.429 61.300 -0.158 0.000 1.397 38 I CB 0.254 37.974 38.000 -0.467 0.000 1.399 38 I HN 0.515 nan 8.210 nan 0.000 0.537 39 L N 6.717 127.967 121.223 0.046 0.000 2.102 39 L HA 0.135 4.476 4.340 0.000 0.000 0.202 39 L C 1.063 178.010 176.870 0.128 0.000 1.076 39 L CA 0.840 55.733 54.840 0.088 0.000 0.761 39 L CB -0.254 41.870 42.059 0.108 0.000 0.921 39 L HN 0.704 nan 8.230 nan 0.000 0.444 40 R N -1.343 119.285 120.500 0.213 0.000 2.835 40 R HA 0.348 4.688 4.340 0.000 0.000 0.271 40 R C -1.354 175.131 176.300 0.309 0.000 1.013 40 R CA -0.883 55.364 56.100 0.244 0.000 0.876 40 R CB 0.921 31.323 30.300 0.170 0.000 1.348 40 R HN 0.013 nan 8.270 nan 0.000 0.453 41 H N -0.850 118.337 119.070 0.196 0.000 2.946 41 H HA 0.620 5.177 4.556 0.000 0.000 0.365 41 H C -1.300 174.147 175.328 0.198 0.000 1.197 41 H CA -0.863 55.244 56.048 0.098 0.000 1.131 41 H CB 2.569 32.388 29.762 0.094 0.000 1.849 41 H HN 0.711 nan 8.280 nan 0.000 0.555 42 E N 0.287 120.596 120.200 0.182 0.000 2.369 42 E HA 0.308 4.658 4.350 0.000 0.000 0.270 42 E C -0.950 175.816 176.600 0.278 0.000 0.909 42 E CA -1.066 55.445 56.400 0.185 0.000 0.775 42 E CB 2.758 32.591 29.700 0.221 0.000 1.270 42 E HN 0.556 nan 8.360 nan 0.000 0.445 43 T N 1.806 116.469 114.554 0.182 0.000 2.806 43 T HA 0.300 4.650 4.350 0.000 0.000 0.290 43 T C 0.973 175.656 174.700 -0.028 0.000 0.966 43 T CA -0.066 62.030 62.100 -0.006 0.000 1.060 43 T CB 0.513 69.378 68.868 -0.006 0.000 0.927 43 T HN 0.356 nan 8.240 nan 0.000 0.485 44 I N 1.192 121.704 120.570 -0.097 0.000 3.194 44 I HA 0.132 4.302 4.170 0.000 0.000 0.271 44 I C 1.019 177.097 176.117 -0.066 0.000 1.150 44 I CA 0.461 61.726 61.300 -0.058 0.000 1.440 44 I CB 0.584 38.539 38.000 -0.075 0.000 1.276 44 I HN 0.478 nan 8.210 nan 0.000 0.457 45 T N 2.003 116.487 114.554 -0.116 0.000 2.900 45 T HA 0.651 5.001 4.350 0.000 0.000 0.295 45 T C -0.753 173.858 174.700 -0.148 0.000 1.044 45 T CA -0.305 61.735 62.100 -0.099 0.000 0.995 45 T CB 2.419 71.238 68.868 -0.082 0.000 1.072 45 T HN -0.107 nan 8.240 nan 0.000 0.473 46 I N 2.038 122.524 120.570 -0.139 0.000 2.534 46 I HA 0.658 4.828 4.170 0.000 0.000 0.288 46 I C 0.485 176.520 176.117 -0.138 0.000 1.077 46 I CA -0.470 60.696 61.300 -0.225 0.000 1.051 46 I CB 1.700 39.544 38.000 -0.259 0.000 1.234 46 I HN 0.948 nan 8.210 nan 0.000 0.425 47 G N 3.641 112.365 108.800 -0.125 0.000 2.483 47 G HA2 -0.128 3.833 3.960 0.000 0.000 0.521 47 G HA3 -0.128 3.833 3.960 0.000 0.000 0.521 47 G C -0.431 174.472 174.900 0.005 0.000 1.278 47 G CA -0.963 44.105 45.100 -0.052 0.000 0.965 47 G HN 0.569 nan 8.290 nan 0.000 0.504 48 T N 0.316 114.880 114.554 0.016 0.000 2.867 48 T HA 0.222 4.572 4.350 0.000 0.000 0.290 48 T C 0.910 175.633 174.700 0.039 0.000 1.025 48 T CA 0.731 62.855 62.100 0.040 0.000 1.146 48 T CB 0.515 69.393 68.868 0.017 0.000 1.024 48 T HN 1.012 nan 8.240 nan 0.000 0.519 49 L N 5.155 126.421 121.223 0.071 0.000 2.325 49 L HA 0.349 4.689 4.340 0.000 0.000 0.284 49 L C 0.213 177.068 176.870 -0.026 0.000 1.089 49 L CA -0.198 54.639 54.840 -0.005 0.000 0.836 49 L CB 0.164 42.158 42.059 -0.108 0.000 1.184 49 L HN 0.813 nan 8.230 nan 0.000 0.444 50 T N 1.870 116.398 114.554 -0.043 0.000 2.848 50 T HA 0.502 4.853 4.350 0.000 0.000 0.285 50 T C 1.060 175.716 174.700 -0.072 0.000 0.995 50 T CA -0.228 61.845 62.100 -0.045 0.000 0.970 50 T CB 1.846 70.694 68.868 -0.032 0.000 0.976 50 T HN 0.617 nan 8.240 nan 0.000 0.441 51 A N 2.880 125.661 122.820 -0.065 0.000 1.929 51 A HA -0.206 4.114 4.320 0.000 0.000 0.221 51 A C 2.625 180.137 177.584 -0.119 0.000 1.211 51 A CA 2.859 54.847 52.037 -0.080 0.000 0.657 51 A CB -1.505 17.467 19.000 -0.047 0.000 0.827 51 A HN 1.175 nan 8.150 nan 0.000 0.462 52 S N -0.835 114.811 115.700 -0.090 0.000 2.389 52 S HA -0.206 4.264 4.470 0.000 0.000 0.231 52 S C 1.478 175.959 174.600 -0.197 0.000 1.052 52 S CA 2.023 60.165 58.200 -0.096 0.000 1.053 52 S CB -0.434 62.743 63.200 -0.039 0.000 0.886 52 S HN 0.360 nan 8.310 nan 0.000 0.456 53 L N 0.901 122.014 121.223 -0.183 0.000 2.591 53 L HA 0.454 4.794 4.340 0.000 0.000 0.228 53 L C 0.260 176.917 176.870 -0.354 0.000 1.133 53 L CA 0.204 54.933 54.840 -0.185 0.000 0.880 53 L CB -0.304 41.720 42.059 -0.059 0.000 1.033 53 L HN 0.593 nan 8.230 nan 0.000 0.450 54 I N -3.139 117.163 120.570 -0.448 0.000 2.389 54 I HA 0.380 4.550 4.170 0.000 0.000 0.288 54 I C -0.561 175.280 176.117 -0.459 0.000 0.999 54 I CA -0.198 60.884 61.300 -0.364 0.000 1.129 54 I CB 0.851 38.742 38.000 -0.183 0.000 1.288 54 I HN 0.008 nan 8.210 nan 0.000 0.444 55 H N 6.883 125.953 119.070 0.001 0.000 2.638 55 H HA 0.317 4.873 4.556 0.000 0.000 0.303 55 H C -2.161 173.199 175.328 0.052 0.000 1.034 55 H CA -1.721 54.342 56.048 0.025 0.000 1.225 55 H CB 1.446 31.221 29.762 0.021 0.000 1.394 55 H HN 0.483 nan 8.280 nan 0.000 0.477 56 P HA -0.231 nan 4.420 nan 0.000 0.218 56 P C 1.646 179.136 177.300 0.318 0.000 1.146 56 P CA 1.469 64.725 63.100 0.261 0.000 0.820 56 P CB 0.208 32.061 31.700 0.255 0.000 0.778 57 R N -0.321 120.309 120.500 0.216 0.000 2.148 57 R HA -0.058 4.283 4.340 0.000 0.000 0.227 57 R C 1.712 178.102 176.300 0.150 0.000 1.103 57 R CA 1.233 57.436 56.100 0.172 0.000 0.983 57 R CB -0.862 29.501 30.300 0.106 0.000 0.874 57 R HN 0.138 nan 8.270 nan 0.000 0.451 58 E N 1.312 121.593 120.200 0.134 0.000 2.060 58 E HA -0.002 4.348 4.350 0.000 0.000 0.189 58 E C 2.262 178.909 176.600 0.078 0.000 0.974 58 E CA 0.824 57.279 56.400 0.090 0.000 0.808 58 E CB -0.110 29.642 29.700 0.086 0.000 0.768 58 E HN 0.382 nan 8.360 nan 0.000 0.453 59 I N 0.593 121.189 120.570 0.043 0.000 2.127 59 I HA -0.267 3.904 4.170 0.000 0.000 0.241 59 I C 2.232 178.298 176.117 -0.085 0.000 1.075 59 I CA 1.476 62.732 61.300 -0.073 0.000 1.334 59 I CB -0.409 37.432 38.000 -0.264 0.000 1.040 59 I HN -0.028 nan 8.210 nan 0.000 0.405 60 F N 0.856 120.859 119.950 0.088 0.000 2.456 60 F HA -0.054 4.473 4.527 0.000 0.000 0.298 60 F C 2.465 178.290 175.800 0.041 0.000 1.104 60 F CA 0.902 58.946 58.000 0.073 0.000 1.435 60 F CB -0.456 38.570 39.000 0.043 0.000 1.078 60 F HN -0.060 nan 8.300 nan 0.000 0.546 61 K N 0.586 121.091 120.400 0.174 0.000 2.025 61 K HA -0.143 4.177 4.320 0.000 0.000 0.207 61 K C 2.347 178.957 176.600 0.016 0.000 1.049 61 K CA 1.174 57.511 56.287 0.082 0.000 0.933 61 K CB -0.274 32.260 32.500 0.057 0.000 0.714 61 K HN 0.186 nan 8.250 nan 0.000 0.438 62 A N 1.178 123.999 122.820 0.003 0.000 1.883 62 A HA -0.168 4.152 4.320 0.000 0.000 0.217 62 A C 2.335 179.711 177.584 -0.346 0.000 1.186 62 A CA 2.080 54.041 52.037 -0.128 0.000 0.624 62 A CB -0.953 18.059 19.000 0.020 0.000 0.822 62 A HN 0.480 nan 8.150 nan 0.000 0.444 63 A N -0.065 122.700 122.820 -0.093 0.000 1.892 63 A HA -0.162 4.159 4.320 0.000 0.000 0.218 63 A C 2.138 179.687 177.584 -0.059 0.000 1.188 63 A CA 1.774 53.790 52.037 -0.035 0.000 0.631 63 A CB -0.725 18.439 19.000 0.274 0.000 0.822 63 A HN 0.517 nan 8.150 nan 0.000 0.447 64 I N -0.984 119.598 120.570 0.019 0.000 2.127 64 I HA -0.282 3.888 4.170 0.000 0.000 0.241 64 I C 2.680 178.763 176.117 -0.057 0.000 1.075 64 I CA 1.802 63.106 61.300 0.006 0.000 1.334 64 I CB -0.377 37.644 38.000 0.035 0.000 1.040 64 I HN 0.381 nan 8.210 nan 0.000 0.405 65 R N 1.065 121.509 120.500 -0.094 0.000 2.119 65 R HA -0.220 4.120 4.340 0.000 0.000 0.246 65 R C 1.649 177.854 176.300 -0.158 0.000 1.146 65 R CA 1.734 57.764 56.100 -0.116 0.000 0.962 65 R CB -0.159 30.065 30.300 -0.127 0.000 0.863 65 R HN 0.323 nan 8.270 nan 0.000 0.442 66 E N 0.422 120.457 120.200 -0.275 0.000 2.502 66 E HA 0.012 4.362 4.350 0.000 0.000 0.194 66 E C 0.111 176.630 176.600 -0.135 0.000 1.062 66 E CA 0.291 56.524 56.400 -0.279 0.000 0.867 66 E CB 0.268 29.614 29.700 -0.591 0.000 0.888 66 E HN 0.250 nan 8.360 nan 0.000 0.510 67 S N -0.065 115.585 115.700 -0.083 0.000 3.581 67 S HA -0.223 4.247 4.470 0.000 0.000 0.354 67 S C 0.371 174.991 174.600 0.033 0.000 1.059 67 S CA 0.460 58.652 58.200 -0.014 0.000 1.060 67 S CB -1.579 61.617 63.200 -0.005 0.000 0.908 67 S HN 0.515 nan 8.310 nan 0.000 0.475 68 A N 0.524 123.368 122.820 0.041 0.000 2.492 68 A HA 0.311 4.631 4.320 0.000 0.000 0.254 68 A C 1.086 178.771 177.584 0.168 0.000 1.091 68 A CA 0.233 52.354 52.037 0.139 0.000 0.768 68 A CB 0.082 19.224 19.000 0.237 0.000 1.028 68 A HN 0.687 nan 8.150 nan 0.000 0.498 69 H N 2.083 121.200 119.070 0.078 0.000 2.363 69 H HA -0.019 4.537 4.556 0.000 0.000 0.301 69 H C 0.765 176.144 175.328 0.085 0.000 1.074 69 H CA 1.600 57.688 56.048 0.066 0.000 1.354 69 H CB 0.416 30.204 29.762 0.044 0.000 1.397 69 H HN 0.806 nan 8.280 nan 0.000 0.516 70 S N -0.293 115.439 115.700 0.055 0.000 2.705 70 S HA 0.539 5.009 4.470 0.000 0.000 0.280 70 S C -0.652 173.989 174.600 0.068 0.000 1.174 70 S CA -0.705 57.500 58.200 0.009 0.000 0.823 70 S CB 2.271 65.461 63.200 -0.017 0.000 1.162 70 S HN 0.347 nan 8.310 nan 0.000 0.487 71 I N -1.748 118.833 120.570 0.018 0.000 2.865 71 I HA 0.749 4.919 4.170 0.000 0.000 0.302 71 I C -1.577 174.480 176.117 -0.099 0.000 1.140 71 I CA -1.387 59.872 61.300 -0.068 0.000 1.021 71 I CB 1.897 39.819 38.000 -0.130 0.000 1.233 71 I HN 0.688 nan 8.210 nan 0.000 0.427 72 I N 4.416 124.891 120.570 -0.159 0.000 2.498 72 I HA 0.380 4.550 4.170 0.000 0.000 0.290 72 I C -1.088 174.923 176.117 -0.177 0.000 1.032 72 I CA -0.857 60.367 61.300 -0.127 0.000 1.073 72 I CB 2.123 40.063 38.000 -0.099 0.000 1.251 72 I HN 0.385 nan 8.210 nan 0.000 0.426 73 L N 7.076 128.183 121.223 -0.194 0.000 2.312 73 L HA 0.508 4.848 4.340 0.000 0.000 0.281 73 L C -0.273 176.535 176.870 -0.102 0.000 1.070 73 L CA -0.299 54.363 54.840 -0.296 0.000 0.805 73 L CB 1.544 43.168 42.059 -0.724 0.000 1.174 73 L HN 0.223 nan 8.230 nan 0.000 0.434 74 V N 2.818 122.755 119.914 0.038 0.000 2.588 74 V HA 0.413 4.533 4.120 0.000 0.000 0.304 74 V C -1.136 175.191 176.094 0.388 0.000 1.042 74 V CA -0.781 61.664 62.300 0.242 0.000 0.877 74 V CB 1.726 33.660 31.823 0.185 0.000 0.996 74 V HN 0.769 nan 8.190 nan 0.000 0.425 75 H N 4.737 123.979 119.070 0.286 0.000 2.609 75 H HA 0.533 5.089 4.556 0.000 0.000 0.344 75 H C -0.539 174.874 175.328 0.143 0.000 1.040 75 H CA -0.842 55.337 56.048 0.218 0.000 1.216 75 H CB 1.492 31.412 29.762 0.264 0.000 1.529 75 H HN 0.760 nan 8.280 nan 0.000 0.519 76 N N 3.787 122.457 118.700 -0.051 0.000 2.400 76 N HA 0.116 4.856 4.740 0.000 0.000 0.288 76 N C -1.069 174.285 175.510 -0.261 0.000 1.024 76 N CA -0.584 52.405 53.050 -0.100 0.000 0.894 76 N CB 1.201 39.771 38.487 0.138 0.000 1.173 76 N HN 0.692 nan 8.380 nan 0.000 0.487 77 H N 1.912 120.884 119.070 -0.163 0.000 2.652 77 H HA 0.191 4.747 4.556 0.000 0.000 0.298 77 H C -1.229 174.089 175.328 -0.016 0.000 1.076 77 H CA -1.902 54.073 56.048 -0.121 0.000 1.360 77 H CB 1.688 31.403 29.762 -0.080 0.000 1.421 77 H HN 0.523 nan 8.280 nan 0.000 0.464 78 P HA -0.219 nan 4.420 nan 0.000 0.219 78 P C 1.502 178.846 177.300 0.073 0.000 1.146 78 P CA 1.213 64.367 63.100 0.091 0.000 0.808 78 P CB 0.258 32.000 31.700 0.070 0.000 0.779 79 S N -0.996 114.741 115.700 0.063 0.000 2.399 79 S HA -0.013 4.457 4.470 0.000 0.000 0.231 79 S C 1.980 176.614 174.600 0.057 0.000 1.022 79 S CA 1.434 59.657 58.200 0.038 0.000 0.983 79 S CB -1.606 61.593 63.200 -0.001 0.000 0.803 79 S HN 0.340 nan 8.310 nan 0.000 0.480 80 G N 1.118 109.974 108.800 0.094 0.000 2.217 80 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 80 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 80 G C -0.184 174.774 174.900 0.096 0.000 0.990 80 G CA 0.169 45.328 45.100 0.097 0.000 0.627 80 G HN 0.712 nan 8.290 nan 0.000 0.522 81 D N 1.255 121.706 120.400 0.086 0.000 2.336 81 D HA 0.391 5.031 4.640 0.000 0.000 0.249 81 D C 1.655 178.061 176.300 0.176 0.000 1.213 81 D CA 0.324 54.362 54.000 0.064 0.000 0.870 81 D CB 1.110 41.905 40.800 -0.008 0.000 1.076 81 D HN 0.740 nan 8.370 nan 0.000 0.483 82 V N 1.317 121.310 119.914 0.132 0.000 3.514 82 V HA 0.213 4.333 4.120 0.000 0.000 0.301 82 V C 0.553 176.626 176.094 -0.034 0.000 1.346 82 V CA -0.388 62.006 62.300 0.157 0.000 1.156 82 V CB -0.423 31.486 31.823 0.144 0.000 1.029 82 V HN 0.331 nan 8.190 nan 0.000 0.428 83 Q N 2.788 122.510 119.800 -0.131 0.000 2.352 83 Q HA 0.338 4.679 4.340 0.000 0.000 0.260 83 Q C -2.436 173.346 176.000 -0.363 0.000 0.976 83 Q CA -1.824 53.712 55.803 -0.444 0.000 0.881 83 Q CB 0.861 29.424 28.738 -0.292 0.000 1.235 83 Q HN 0.348 nan 8.270 nan 0.000 0.419 84 P HA 0.037 nan 4.420 nan 0.000 0.271 84 P C -0.503 176.727 177.300 -0.117 0.000 1.220 84 P CA 0.107 63.029 63.100 -0.297 0.000 0.768 84 P CB 0.651 32.056 31.700 -0.491 0.000 0.848 85 S N 2.733 118.449 115.700 0.027 0.000 2.596 85 S HA 0.057 4.528 4.470 0.000 0.000 0.260 85 S C 1.614 176.228 174.600 0.022 0.000 1.336 85 S CA -0.502 57.704 58.200 0.009 0.000 0.993 85 S CB 0.071 63.300 63.200 0.048 0.000 0.923 85 S HN 0.472 nan 8.310 nan 0.000 0.567 86 N N 1.023 119.728 118.700 0.009 0.000 2.244 86 N HA -0.074 4.667 4.740 0.000 0.000 0.183 86 N C 1.815 177.347 175.510 0.036 0.000 1.016 86 N CA 1.105 54.169 53.050 0.022 0.000 0.866 86 N CB -0.711 37.780 38.487 0.007 0.000 0.980 86 N HN 0.641 nan 8.380 nan 0.000 0.430 87 A N 1.689 124.525 122.820 0.027 0.000 1.835 87 A HA -0.171 4.150 4.320 0.000 0.000 0.215 87 A C 1.875 179.475 177.584 0.026 0.000 1.199 87 A CA 1.531 53.579 52.037 0.017 0.000 0.615 87 A CB -0.784 18.219 19.000 0.005 0.000 0.838 87 A HN 0.155 nan 8.150 nan 0.000 0.444 88 D N -0.340 120.087 120.400 0.046 0.000 2.191 88 D HA -0.217 4.423 4.640 0.000 0.000 0.190 88 D C 1.865 178.250 176.300 0.142 0.000 1.007 88 D CA 1.993 56.039 54.000 0.078 0.000 0.865 88 D CB -0.175 40.727 40.800 0.170 0.000 0.929 88 D HN 0.517 nan 8.370 nan 0.000 0.447 89 K N 0.170 120.692 120.400 0.204 0.000 2.217 89 K HA -0.083 4.237 4.320 0.000 0.000 0.202 89 K C 2.308 178.988 176.600 0.135 0.000 1.051 89 K CA 0.599 57.042 56.287 0.261 0.000 0.952 89 K CB 0.054 32.676 32.500 0.202 0.000 0.736 89 K HN 0.213 nan 8.250 nan 0.000 0.453 90 Q N 0.159 120.003 119.800 0.073 0.000 2.033 90 Q HA -0.117 4.223 4.340 0.000 0.000 0.196 90 Q C 2.339 178.349 176.000 0.016 0.000 0.970 90 Q CA 1.566 57.392 55.803 0.039 0.000 0.828 90 Q CB -0.098 28.651 28.738 0.018 0.000 0.895 90 Q HN 0.292 nan 8.270 nan 0.000 0.440 91 V N -0.957 118.953 119.914 -0.007 0.000 2.255 91 V HA -0.267 3.853 4.120 0.000 0.000 0.247 91 V C 1.985 178.057 176.094 -0.036 0.000 1.051 91 V CA 2.366 64.643 62.300 -0.039 0.000 1.018 91 V CB -1.390 30.385 31.823 -0.079 0.000 0.641 91 V HN 0.275 nan 8.190 nan 0.000 0.445 92 T N 0.465 114.994 114.554 -0.042 0.000 2.665 92 T HA -0.256 4.094 4.350 0.000 0.000 0.268 92 T C 2.147 176.841 174.700 -0.010 0.000 1.035 92 T CA 2.531 64.581 62.100 -0.084 0.000 1.151 92 T CB -0.639 68.049 68.868 -0.300 0.000 0.862 92 T HN 0.745 nan 8.240 nan 0.000 0.438 93 S N 0.335 116.057 115.700 0.036 0.000 2.368 93 S HA -0.097 4.373 4.470 0.000 0.000 0.225 93 S C 2.014 176.642 174.600 0.047 0.000 1.030 93 S CA 0.752 58.987 58.200 0.059 0.000 0.999 93 S CB -0.364 62.878 63.200 0.069 0.000 0.844 93 S HN 0.262 nan 8.310 nan 0.000 0.459 94 I N 1.366 121.959 120.570 0.037 0.000 2.202 94 I HA -0.037 4.133 4.170 0.000 0.000 0.242 94 I C 2.156 178.320 176.117 0.079 0.000 1.091 94 I CA 0.931 62.257 61.300 0.044 0.000 1.368 94 I CB -1.400 36.617 38.000 0.029 0.000 1.058 94 I HN 0.318 nan 8.210 nan 0.000 0.410 95 L N 0.720 121.993 121.223 0.083 0.000 2.083 95 L HA -0.194 4.146 4.340 0.000 0.000 0.209 95 L C 2.463 179.445 176.870 0.186 0.000 1.083 95 L CA 1.578 56.518 54.840 0.166 0.000 0.752 95 L CB -1.311 40.765 42.059 0.028 0.000 0.899 95 L HN 0.204 nan 8.230 nan 0.000 0.433 96 K N 0.349 120.806 120.400 0.095 0.000 2.009 96 K HA -0.192 4.128 4.320 0.000 0.000 0.210 96 K C 2.043 178.683 176.600 0.067 0.000 1.049 96 K CA 1.703 58.040 56.287 0.084 0.000 0.929 96 K CB -0.179 32.361 32.500 0.067 0.000 0.714 96 K HN 0.149 nan 8.250 nan 0.000 0.440 97 K N -0.025 120.404 120.400 0.049 0.000 2.032 97 K HA -0.098 4.222 4.320 0.000 0.000 0.209 97 K C 2.215 178.797 176.600 -0.029 0.000 1.048 97 K CA 1.447 57.743 56.287 0.015 0.000 0.927 97 K CB -0.410 32.100 32.500 0.017 0.000 0.712 97 K HN 0.297 nan 8.250 nan 0.000 0.441 98 A N 1.126 123.928 122.820 -0.031 0.000 1.917 98 A HA -0.162 4.158 4.320 0.000 0.000 0.219 98 A C 2.414 179.731 177.584 -0.445 0.000 1.182 98 A CA 2.175 54.101 52.037 -0.185 0.000 0.633 98 A CB -1.306 17.660 19.000 -0.057 0.000 0.819 98 A HN 0.476 nan 8.150 nan 0.000 0.448 99 G N -0.950 107.716 108.800 -0.224 0.000 2.421 99 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 99 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 99 G C 1.163 175.995 174.900 -0.114 0.000 1.143 99 G CA 1.105 46.106 45.100 -0.166 0.000 0.784 99 G HN 0.440 nan 8.290 nan 0.000 0.541 100 D N 0.115 120.475 120.400 -0.067 0.000 2.117 100 D HA -0.084 4.556 4.640 0.000 0.000 0.198 100 D C 2.411 178.664 176.300 -0.079 0.000 0.982 100 D CA 0.486 54.455 54.000 -0.051 0.000 0.828 100 D CB -0.255 40.533 40.800 -0.020 0.000 0.967 100 D HN 0.226 nan 8.370 nan 0.000 0.464 101 L N 0.572 121.729 121.223 -0.109 0.000 2.012 101 L HA -0.101 4.239 4.340 0.000 0.000 0.210 101 L C 1.923 178.711 176.870 -0.136 0.000 1.073 101 L CA 1.586 56.359 54.840 -0.112 0.000 0.748 101 L CB -0.528 41.459 42.059 -0.120 0.000 0.891 101 L HN 0.022 nan 8.230 nan 0.000 0.431 102 L N -0.621 120.469 121.223 -0.221 0.000 2.599 102 L HA 0.012 4.352 4.340 0.000 0.000 0.230 102 L C 0.785 177.580 176.870 -0.125 0.000 1.141 102 L CA 0.218 54.931 54.840 -0.211 0.000 0.877 102 L CB -0.434 41.394 42.059 -0.385 0.000 1.009 102 L HN 0.437 nan 8.230 nan 0.000 0.447 103 Q N 0.142 119.881 119.800 -0.102 0.000 2.475 103 Q HA -0.200 4.140 4.340 0.000 0.000 0.280 103 Q C -0.252 175.704 176.000 -0.073 0.000 1.234 103 Q CA 0.650 56.412 55.803 -0.069 0.000 0.873 103 Q CB -1.788 26.926 28.738 -0.039 0.000 1.256 103 Q HN 0.532 nan 8.270 nan 0.000 0.475 104 I N 0.709 121.253 120.570 -0.044 0.000 2.668 104 I HA 0.176 4.347 4.170 0.000 0.000 0.276 104 I C 0.399 176.578 176.117 0.103 0.000 1.139 104 I CA -0.395 60.930 61.300 0.043 0.000 1.133 104 I CB 1.049 39.185 38.000 0.227 0.000 1.327 104 I HN 0.114 nan 8.210 nan 0.000 0.520 105 E N 4.181 124.369 120.200 -0.019 0.000 2.415 105 E HA 0.019 4.369 4.350 0.000 0.000 0.263 105 E C -0.471 176.162 176.600 0.056 0.000 0.995 105 E CA -0.529 55.878 56.400 0.011 0.000 0.915 105 E CB 1.061 30.735 29.700 -0.043 0.000 0.951 105 E HN 0.362 nan 8.360 nan 0.000 0.449 106 L N 6.595 127.867 121.223 0.083 0.000 2.433 106 L HA 0.029 4.370 4.340 0.000 0.000 0.284 106 L C 0.484 177.375 176.870 0.036 0.000 1.120 106 L CA 0.343 55.212 54.840 0.049 0.000 0.879 106 L CB 0.445 42.538 42.059 0.056 0.000 1.232 106 L HN 0.716 nan 8.230 nan 0.000 0.454 107 L N 3.166 124.402 121.223 0.021 0.000 2.095 107 L HA 0.256 4.597 4.340 0.000 0.000 0.204 107 L C 0.395 177.294 176.870 0.049 0.000 1.080 107 L CA 1.276 56.134 54.840 0.029 0.000 0.759 107 L CB -0.086 41.983 42.059 0.017 0.000 0.914 107 L HN 0.776 nan 8.230 nan 0.000 0.439 108 D N -2.819 117.609 120.400 0.046 0.000 2.639 108 D HA 0.226 4.866 4.640 0.000 0.000 0.271 108 D C -1.581 174.787 176.300 0.113 0.000 1.254 108 D CA -0.504 53.557 54.000 0.101 0.000 0.810 108 D CB 1.151 42.014 40.800 0.105 0.000 1.351 108 D HN 0.168 nan 8.370 nan 0.000 0.427 109 H N 0.483 119.580 119.070 0.046 0.000 2.727 109 H HA 0.602 5.159 4.556 0.000 0.000 0.330 109 H C -1.374 174.096 175.328 0.237 0.000 0.986 109 H CA -0.717 55.327 56.048 -0.008 0.000 1.251 109 H CB 1.078 30.605 29.762 -0.391 0.000 1.493 109 H HN -0.003 nan 8.280 nan 0.000 0.515 110 V N 7.534 127.760 119.914 0.519 0.000 2.384 110 V HA 0.258 4.378 4.120 0.000 0.000 0.287 110 V C 0.172 176.540 176.094 0.456 0.000 1.020 110 V CA -0.652 61.909 62.300 0.435 0.000 0.850 110 V CB 1.351 33.318 31.823 0.240 0.000 0.987 110 V HN 0.657 nan 8.190 nan 0.000 0.436 111 I N 5.678 126.510 120.570 0.437 0.000 2.353 111 I HA 0.518 4.688 4.170 0.000 0.000 0.293 111 I C -0.066 176.222 176.117 0.284 0.000 0.992 111 I CA -0.615 60.842 61.300 0.261 0.000 1.268 111 I CB 1.685 39.748 38.000 0.104 0.000 1.387 111 I HN 0.540 nan 8.210 nan 0.000 0.478 112 V N 2.786 122.826 119.914 0.210 0.000 2.715 112 V HA 1.033 5.153 4.120 0.000 0.000 0.310 112 V C -0.020 176.204 176.094 0.217 0.000 1.054 112 V CA -0.218 62.277 62.300 0.326 0.000 0.928 112 V CB 1.267 33.304 31.823 0.357 0.000 1.007 112 V HN 0.840 nan 8.190 nan 0.000 0.437 113 G N 1.899 110.868 108.800 0.281 0.000 3.166 113 G HA2 0.371 4.331 3.960 0.000 0.000 0.267 113 G HA3 0.371 4.331 3.960 0.000 0.000 0.267 113 G C -0.861 174.186 174.900 0.244 0.000 1.256 113 G CA -1.130 44.092 45.100 0.203 0.000 0.859 113 G HN 0.787 nan 8.290 nan 0.000 0.590 114 N N 1.318 120.120 118.700 0.170 0.000 2.406 114 N HA 0.052 4.792 4.740 0.000 0.000 0.265 114 N C -0.046 175.581 175.510 0.196 0.000 1.203 114 N CA 0.548 53.699 53.050 0.169 0.000 0.945 114 N CB 0.502 39.051 38.487 0.104 0.000 1.165 114 N HN 0.680 nan 8.380 nan 0.000 0.485 115 N N -0.678 118.230 118.700 0.347 0.000 2.929 115 N HA -0.225 4.515 4.740 0.000 0.000 0.234 115 N C -0.888 174.591 175.510 -0.051 0.000 0.908 115 N CA 1.400 54.638 53.050 0.313 0.000 0.993 115 N CB -0.561 38.021 38.487 0.158 0.000 1.075 115 N HN 0.602 nan 8.380 nan 0.000 0.603 116 D N -1.149 119.223 120.400 -0.048 0.000 2.423 116 D HA 0.729 5.369 4.640 0.000 0.000 0.235 116 D C -1.154 175.121 176.300 -0.042 0.000 1.011 116 D CA -0.549 53.320 54.000 -0.218 0.000 0.963 116 D CB 0.993 41.715 40.800 -0.128 0.000 1.349 116 D HN 0.218 nan 8.370 nan 0.000 0.508 117 W N 1.769 122.952 121.300 -0.195 0.000 3.074 117 W HA 0.655 5.315 4.660 -0.000 0.000 0.332 117 W C -2.357 174.229 176.519 0.111 0.000 1.253 117 W CA -1.416 55.923 57.345 -0.010 0.000 1.180 117 W CB 0.550 29.988 29.460 -0.037 0.000 1.445 117 W HN 0.240 nan 8.180 nan 0.000 0.573 118 F N 3.091 123.217 119.950 0.294 0.000 2.536 118 F HA 0.598 5.125 4.527 0.001 0.000 0.322 118 F C -0.622 175.394 175.800 0.360 0.000 1.144 118 F CA -0.755 57.349 58.000 0.174 0.000 0.924 118 F CB 1.820 40.809 39.000 -0.018 0.000 1.181 118 F HN 0.518 nan 8.300 nan 0.000 0.438 119 S N 5.471 121.152 115.700 -0.032 0.000 2.475 119 S HA 0.312 4.782 4.470 0.000 0.000 0.281 119 S C 0.793 175.305 174.600 -0.145 0.000 1.198 119 S CA -0.383 57.872 58.200 0.092 0.000 1.063 119 S CB 0.433 63.735 63.200 0.171 0.000 0.972 119 S HN 0.672 nan 8.310 nan 0.000 0.486 120 F N 3.843 123.809 119.950 0.027 0.000 2.084 120 F HA 0.085 4.613 4.527 0.000 0.000 0.296 120 F C 2.587 178.428 175.800 0.068 0.000 1.111 120 F CA 1.525 59.587 58.000 0.105 0.000 1.224 120 F CB -0.357 38.750 39.000 0.178 0.000 0.991 120 F HN 0.625 nan 8.300 nan 0.000 0.471 121 R N 0.396 121.048 120.500 0.254 0.000 2.105 121 R HA -0.185 4.155 4.340 0.000 0.000 0.239 121 R C 1.486 177.819 176.300 0.055 0.000 1.135 121 R CA 2.067 58.253 56.100 0.143 0.000 0.967 121 R CB -0.393 29.977 30.300 0.116 0.000 0.861 121 R HN 0.174 nan 8.270 nan 0.000 0.442 122 D N -0.903 119.500 120.400 0.004 0.000 2.312 122 D HA -0.078 4.562 4.640 0.000 0.000 0.211 122 D C 0.790 176.922 176.300 -0.281 0.000 0.964 122 D CA 0.946 54.878 54.000 -0.114 0.000 0.877 122 D CB -0.017 40.708 40.800 -0.126 0.000 0.924 122 D HN 0.411 nan 8.370 nan 0.000 0.515 123 H N -0.364 118.582 119.070 -0.207 0.000 2.505 123 H HA 0.435 4.991 4.556 0.001 0.000 0.289 123 H C 0.943 176.228 175.328 -0.071 0.000 1.052 123 H CA 0.416 56.355 56.048 -0.181 0.000 1.156 123 H CB 0.586 30.160 29.762 -0.313 0.000 1.507 123 H HN -0.006 nan 8.280 nan 0.000 0.548 124 A N 0.919 123.761 122.820 0.037 0.000 2.945 124 A HA -0.204 4.116 4.320 0.000 0.000 0.263 124 A C 1.362 179.002 177.584 0.093 0.000 1.293 124 A CA 0.829 52.898 52.037 0.053 0.000 0.944 124 A CB -2.324 16.693 19.000 0.030 0.000 1.093 124 A HN 0.440 nan 8.150 nan 0.000 0.786 125 L N -1.598 119.704 121.223 0.132 0.000 2.627 125 L HA 0.253 4.593 4.340 0.000 0.000 0.232 125 L C 0.941 177.979 176.870 0.279 0.000 1.150 125 L CA 0.118 55.068 54.840 0.183 0.000 0.917 125 L CB -0.296 41.836 42.059 0.121 0.000 1.104 125 L HN 0.529 nan 8.230 nan 0.000 0.445 126 L N 0.000 121.353 121.223 0.217 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.957 54.840 0.195 0.000 0.813 126 L CB 0.000 42.166 42.059 0.178 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502