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 1fkv_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEQLTKcEVF QKLKDLKDYG GVSLPEWVcI AFHTSGYDTQ AIVQNNDSTE DATA SEQUENCE YGLFQINNKI WcKDDQNPHS RNIcNIScDK FLDDDLTDDI VcAKKILDKV DATA SEQUENCE GINYWLAHKA LcSEKLDQWL c VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.319 55.300 0.032 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 E N 1.246 121.470 120.200 0.040 0.000 2.908 1 E HA 0.376 4.736 4.350 0.016 0.000 0.291 1 E C -1.769 174.861 176.600 0.050 0.000 1.154 1 E CA -0.052 56.373 56.400 0.042 0.000 0.784 1 E CB 1.452 31.176 29.700 0.041 0.000 1.500 1 E HN 0.650 nan 8.360 nan 0.000 0.382 2 Q N 2.883 122.718 119.800 0.058 0.000 2.288 2 Q HA 0.389 4.739 4.340 0.016 0.000 0.258 2 Q C -0.304 175.748 176.000 0.086 0.000 0.957 2 Q CA -0.028 55.828 55.803 0.088 0.000 0.919 2 Q CB 1.295 30.088 28.738 0.092 0.000 1.185 2 Q HN 0.527 nan 8.270 nan 0.000 0.408 3 L N 0.993 122.277 121.223 0.101 0.000 2.416 3 L HA 0.527 4.877 4.340 0.016 0.000 0.263 3 L C 0.705 177.591 176.870 0.026 0.000 1.065 3 L CA -0.879 53.982 54.840 0.034 0.000 0.798 3 L CB 1.163 43.206 42.059 -0.026 0.000 1.267 3 L HN 0.648 nan 8.230 nan 0.000 0.467 4 T N -3.394 111.132 114.554 -0.048 0.000 2.902 4 T HA 0.176 4.536 4.350 0.016 0.000 0.280 4 T C 0.804 175.333 174.700 -0.286 0.000 0.992 4 T CA -0.733 61.329 62.100 -0.063 0.000 1.015 4 T CB 1.433 70.285 68.868 -0.026 0.000 1.044 4 T HN 0.621 nan 8.240 nan 0.000 0.520 5 K N -0.247 119.985 120.400 -0.279 0.000 2.103 5 K HA -0.117 4.213 4.320 0.016 0.000 0.207 5 K C 2.018 178.520 176.600 -0.164 0.000 1.048 5 K CA 1.397 57.458 56.287 -0.377 0.000 0.930 5 K CB -0.641 31.838 32.500 -0.035 0.000 0.716 5 K HN 0.747 nan 8.250 nan 0.000 0.444 6 c N 1.082 119.628 118.600 -0.090 0.000 2.457 6 c HA 0.001 4.581 4.570 0.016 0.000 0.278 6 c C 2.346 176.452 174.090 0.027 0.000 1.309 6 c CA 0.560 56.875 56.329 -0.023 0.000 1.735 6 c CB -0.582 41.900 42.510 -0.045 0.000 1.992 6 c HN 0.553 nan 8.230 nan 0.000 0.493 7 E N 0.140 120.317 120.200 -0.038 0.000 2.072 7 E HA -0.164 4.196 4.350 0.016 0.000 0.191 7 E C 2.134 178.711 176.600 -0.039 0.000 0.985 7 E CA 1.184 57.567 56.400 -0.029 0.000 0.801 7 E CB -0.085 29.586 29.700 -0.047 0.000 0.750 7 E HN 0.458 nan 8.360 nan 0.000 0.452 8 V N 0.953 120.797 119.914 -0.116 0.000 2.343 8 V HA -0.243 3.887 4.120 0.016 0.000 0.247 8 V C 1.958 178.044 176.094 -0.013 0.000 1.051 8 V CA 1.660 63.885 62.300 -0.125 0.000 1.036 8 V CB -0.481 31.161 31.823 -0.303 0.000 0.654 8 V HN 0.250 nan 8.190 nan 0.000 0.451 9 F N 0.664 120.559 119.950 -0.092 0.000 2.095 9 F HA -0.284 4.253 4.527 0.015 0.000 0.298 9 F C 2.532 178.321 175.800 -0.019 0.000 1.104 9 F CA 2.243 60.229 58.000 -0.024 0.000 1.232 9 F CB -0.069 38.926 39.000 -0.008 0.000 0.987 9 F HN 0.107 nan 8.300 nan 0.000 0.475 10 Q N 0.138 120.015 119.800 0.129 0.000 2.079 10 Q HA -0.171 4.179 4.340 0.016 0.000 0.200 10 Q C 2.116 178.084 176.000 -0.052 0.000 0.974 10 Q CA 1.688 57.513 55.803 0.037 0.000 0.840 10 Q CB -0.108 28.674 28.738 0.073 0.000 0.898 10 Q HN 0.271 nan 8.270 nan 0.000 0.430 11 K N -0.253 120.118 120.400 -0.047 0.000 2.211 11 K HA -0.028 4.302 4.320 0.016 0.000 0.203 11 K C 1.005 177.546 176.600 -0.098 0.000 1.050 11 K CA 0.771 57.022 56.287 -0.061 0.000 0.945 11 K CB 0.182 32.653 32.500 -0.048 0.000 0.732 11 K HN 0.164 nan 8.250 nan 0.000 0.451 12 L N 0.118 121.260 121.223 -0.135 0.000 2.653 12 L HA 0.098 4.447 4.340 0.016 0.000 0.231 12 L C 1.345 178.068 176.870 -0.244 0.000 1.153 12 L CA -0.193 54.538 54.840 -0.181 0.000 0.933 12 L CB 0.055 42.030 42.059 -0.140 0.000 1.175 12 L HN -0.060 nan 8.230 nan 0.000 0.473 13 K N 1.075 121.341 120.400 -0.223 0.000 2.059 13 K HA -0.259 4.070 4.320 0.016 0.000 0.212 13 K C 1.513 178.009 176.600 -0.173 0.000 1.050 13 K CA 1.708 57.867 56.287 -0.214 0.000 0.927 13 K CB -0.288 32.123 32.500 -0.148 0.000 0.714 13 K HN 0.160 nan 8.250 nan 0.000 0.447 14 D N -0.721 119.576 120.400 -0.171 0.000 2.384 14 D HA -0.065 4.584 4.640 0.016 0.000 0.222 14 D C 1.097 177.267 176.300 -0.217 0.000 0.976 14 D CA 0.508 54.411 54.000 -0.161 0.000 0.915 14 D CB 0.138 40.844 40.800 -0.156 0.000 0.896 14 D HN 0.153 nan 8.370 nan 0.000 0.523 15 L N -0.231 120.797 121.223 -0.326 0.000 2.567 15 L HA 0.112 4.461 4.340 0.016 0.000 0.225 15 L C 0.894 177.702 176.870 -0.104 0.000 1.119 15 L CA -0.212 54.335 54.840 -0.490 0.000 0.871 15 L CB -0.057 41.260 42.059 -1.237 0.000 1.036 15 L HN -0.093 nan 8.230 nan 0.000 0.459 16 K N 1.418 121.801 120.400 -0.028 0.000 2.440 16 K HA -0.163 4.167 4.320 0.016 0.000 0.275 16 K C -0.045 176.654 176.600 0.164 0.000 1.082 16 K CA 0.529 56.875 56.287 0.098 0.000 1.135 16 K CB 0.148 32.654 32.500 0.009 0.000 0.864 16 K HN 0.116 nan 8.250 nan 0.000 0.479 17 D N 1.562 122.097 120.400 0.225 0.000 3.059 17 D HA -0.283 4.366 4.640 0.016 0.000 0.213 17 D C -0.563 175.844 176.300 0.178 0.000 1.144 17 D CA 1.023 55.122 54.000 0.165 0.000 0.975 17 D CB -1.614 39.239 40.800 0.088 0.000 1.125 17 D HN 0.619 nan 8.370 nan 0.000 0.412 18 Y N 0.945 121.361 120.300 0.193 0.000 2.544 18 Y HA 0.319 4.879 4.550 0.017 0.000 0.330 18 Y C 1.692 177.710 175.900 0.196 0.000 1.136 18 Y CA 1.560 59.754 58.100 0.156 0.000 1.417 18 Y CB 0.531 39.054 38.460 0.106 0.000 1.229 18 Y HN 0.205 nan 8.280 nan 0.000 0.532 19 G N 3.454 111.945 108.800 -0.514 0.000 2.180 19 G HA2 -0.188 3.782 3.960 0.016 0.000 0.263 19 G HA3 -0.188 3.782 3.960 0.016 0.000 0.263 19 G C 0.987 175.843 174.900 -0.072 0.000 0.989 19 G CA 0.743 45.688 45.100 -0.258 0.000 0.692 19 G HN 2.134 nan 8.290 nan 0.000 0.526 20 G N -2.831 105.948 108.800 -0.035 0.000 2.141 20 G HA2 0.002 3.971 3.960 0.016 0.000 0.242 20 G HA3 0.002 3.971 3.960 0.016 0.000 0.242 20 G C 0.276 175.179 174.900 0.005 0.000 0.982 20 G CA 0.473 45.569 45.100 -0.008 0.000 0.662 20 G HN 1.635 nan 8.290 nan 0.000 0.527 21 V N 2.517 122.458 119.914 0.045 0.000 2.348 21 V HA 0.558 4.687 4.120 0.016 0.000 0.270 21 V C 1.178 177.289 176.094 0.029 0.000 1.037 21 V CA -0.082 62.160 62.300 -0.097 0.000 0.872 21 V CB 1.071 32.625 31.823 -0.448 0.000 1.002 21 V HN 0.859 nan 8.190 nan 0.000 0.464 22 S N 4.989 120.684 115.700 -0.008 0.000 2.584 22 S HA 0.191 4.670 4.470 0.016 0.000 0.270 22 S C 1.018 175.708 174.600 0.150 0.000 1.346 22 S CA -0.495 57.756 58.200 0.084 0.000 1.018 22 S CB 0.859 64.100 63.200 0.069 0.000 0.899 22 S HN 0.501 nan 8.310 nan 0.000 0.542 23 L N 2.134 123.469 121.223 0.187 0.000 2.012 23 L HA 0.080 4.429 4.340 0.016 0.000 0.210 23 L C -0.981 176.012 176.870 0.204 0.000 1.073 23 L CA 1.748 56.690 54.840 0.169 0.000 0.748 23 L CB -1.941 40.059 42.059 -0.099 0.000 0.891 23 L HN 0.566 nan 8.230 nan 0.000 0.431 24 P HA -0.184 nan 4.420 nan 0.000 0.216 24 P C 1.332 178.697 177.300 0.108 0.000 1.150 24 P CA 1.539 64.831 63.100 0.319 0.000 0.843 24 P CB -0.016 31.887 31.700 0.338 0.000 0.787 25 E N -1.803 118.388 120.200 -0.016 0.000 2.106 25 E HA -0.175 4.184 4.350 0.016 0.000 0.192 25 E C 1.905 178.320 176.600 -0.308 0.000 0.984 25 E CA 0.963 57.230 56.400 -0.221 0.000 0.806 25 E CB -0.500 29.017 29.700 -0.305 0.000 0.750 25 E HN 0.362 nan 8.360 nan 0.000 0.458 26 W N 0.269 121.507 121.300 -0.102 0.000 2.388 26 W HA -0.151 4.518 4.660 0.015 0.000 0.294 26 W C 2.205 178.639 176.519 -0.141 0.000 1.212 26 W CA 0.338 57.609 57.345 -0.124 0.000 1.271 26 W CB -0.202 29.210 29.460 -0.079 0.000 1.126 26 W HN -0.086 nan 8.180 nan 0.000 0.535 27 V N -0.519 119.465 119.914 0.116 0.000 2.358 27 V HA -0.336 3.793 4.120 0.016 0.000 0.246 27 V C 2.142 178.141 176.094 -0.159 0.000 1.047 27 V CA 1.711 64.067 62.300 0.094 0.000 1.035 27 V CB -1.174 30.809 31.823 0.266 0.000 0.658 27 V HN 0.437 nan 8.190 nan 0.000 0.452 28 c N -0.124 118.086 118.600 -0.651 0.000 2.429 28 c HA -0.132 4.447 4.570 0.016 0.000 0.277 28 c C 2.566 176.369 174.090 -0.478 0.000 1.262 28 c CA 1.000 56.517 56.329 -1.353 0.000 1.733 28 c CB -0.965 40.635 42.510 -1.517 0.000 2.010 28 c HN 0.554 nan 8.230 nan 0.000 0.483 29 I N 1.297 121.696 120.570 -0.285 0.000 2.179 29 I HA -0.143 4.036 4.170 0.016 0.000 0.242 29 I C 2.884 178.911 176.117 -0.151 0.000 1.088 29 I CA 1.600 62.793 61.300 -0.178 0.000 1.357 29 I CB -0.484 37.333 38.000 -0.305 0.000 1.051 29 I HN 0.422 nan 8.210 nan 0.000 0.409 30 A N 0.554 123.291 122.820 -0.138 0.000 1.902 30 A HA -0.275 4.055 4.320 0.016 0.000 0.217 30 A C 2.221 179.743 177.584 -0.102 0.000 1.181 30 A CA 1.586 53.540 52.037 -0.137 0.000 0.623 30 A CB -0.978 17.993 19.000 -0.049 0.000 0.818 30 A HN 0.487 nan 8.150 nan 0.000 0.443 31 F N 0.366 120.152 119.950 -0.274 0.000 2.102 31 F HA -0.186 4.352 4.527 0.018 0.000 0.298 31 F C 2.150 177.676 175.800 -0.457 0.000 1.105 31 F CA 2.313 59.919 58.000 -0.657 0.000 1.239 31 F CB -0.626 37.998 39.000 -0.627 0.000 0.991 31 F HN 0.399 nan 8.300 nan 0.000 0.474 32 H N -1.218 117.645 119.070 -0.345 0.000 2.495 32 H HA -0.050 4.516 4.556 0.015 0.000 0.287 32 H C 1.979 177.156 175.328 -0.251 0.000 1.033 32 H CA 1.632 57.481 56.048 -0.332 0.000 1.307 32 H CB -0.054 29.655 29.762 -0.088 0.000 1.401 32 H HN 0.261 nan 8.280 nan 0.000 0.555 33 T N -1.423 113.083 114.554 -0.080 0.000 2.939 33 T HA -0.051 4.308 4.350 0.016 0.000 0.254 33 T C 1.638 176.297 174.700 -0.068 0.000 1.041 33 T CA 1.268 63.367 62.100 -0.001 0.000 1.142 33 T CB 0.139 69.072 68.868 0.108 0.000 0.874 33 T HN 0.408 nan 8.240 nan 0.000 0.452 34 S N -0.746 114.861 115.700 -0.156 0.000 2.911 34 S HA 0.450 4.929 4.470 0.016 0.000 0.261 34 S C 1.378 175.854 174.600 -0.206 0.000 1.021 34 S CA 0.380 58.498 58.200 -0.136 0.000 1.222 34 S CB 0.220 63.378 63.200 -0.070 0.000 1.171 34 S HN 0.638 nan 8.310 nan 0.000 0.669 35 G N 1.553 110.109 108.800 -0.407 0.000 2.225 35 G HA2 -0.351 3.618 3.960 0.016 0.000 0.267 35 G HA3 -0.351 3.618 3.960 0.016 0.000 0.267 35 G C 0.345 175.082 174.900 -0.271 0.000 1.024 35 G CA 0.335 45.127 45.100 -0.514 0.000 0.784 35 G HN 1.065 nan 8.290 nan 0.000 0.507 36 Y N -2.849 117.416 120.300 -0.059 0.000 4.841 36 Y HA -0.239 4.320 4.550 0.015 0.000 0.242 36 Y C 0.915 176.793 175.900 -0.036 0.000 1.002 36 Y CA 0.354 58.434 58.100 -0.033 0.000 2.011 36 Y CB -1.481 37.002 38.460 0.039 0.000 1.554 36 Y HN 0.528 nan 8.280 nan 0.000 0.618 37 D N 1.480 121.924 120.400 0.072 0.000 2.347 37 D HA 0.196 4.845 4.640 0.016 0.000 0.235 37 D C 1.116 177.437 176.300 0.034 0.000 1.149 37 D CA 0.555 54.584 54.000 0.048 0.000 0.850 37 D CB 1.198 42.010 40.800 0.019 0.000 1.061 37 D HN 0.252 nan 8.370 nan 0.000 0.487 38 T N 0.651 115.231 114.554 0.043 0.000 3.118 38 T HA -0.058 4.301 4.350 0.016 0.000 0.260 38 T C 1.070 175.820 174.700 0.084 0.000 1.139 38 T CA 0.716 62.845 62.100 0.048 0.000 1.085 38 T CB -0.003 68.892 68.868 0.045 0.000 0.934 38 T HN 0.435 nan 8.240 nan 0.000 0.518 39 Q N 0.447 120.291 119.800 0.074 0.000 2.179 39 Q HA 0.521 4.871 4.340 0.016 0.000 0.213 39 Q C 0.445 176.489 176.000 0.075 0.000 0.833 39 Q CA -0.491 55.365 55.803 0.088 0.000 0.990 39 Q CB 0.787 29.566 28.738 0.069 0.000 1.132 39 Q HN 0.625 nan 8.270 nan 0.000 0.493 40 A N 1.414 124.268 122.820 0.058 0.000 2.511 40 A HA 0.331 4.661 4.320 0.016 0.000 0.242 40 A C -0.194 177.400 177.584 0.016 0.000 1.069 40 A CA 0.367 52.420 52.037 0.027 0.000 0.763 40 A CB 0.125 19.130 19.000 0.009 0.000 1.001 40 A HN 0.355 nan 8.150 nan 0.000 0.498 41 I N 2.754 123.302 120.570 -0.038 0.000 2.512 41 I HA 0.318 4.497 4.170 0.016 0.000 0.287 41 I C -1.006 175.040 176.117 -0.118 0.000 1.069 41 I CA -0.589 60.629 61.300 -0.136 0.000 1.056 41 I CB 2.189 40.090 38.000 -0.165 0.000 1.229 41 I HN 0.306 nan 8.210 nan 0.000 0.429 42 V N 6.106 125.941 119.914 -0.132 0.000 2.487 42 V HA 0.377 4.507 4.120 0.016 0.000 0.298 42 V C -0.370 175.668 176.094 -0.093 0.000 1.028 42 V CA -0.562 61.688 62.300 -0.084 0.000 0.860 42 V CB 1.909 33.702 31.823 -0.049 0.000 0.991 42 V HN 0.687 nan 8.190 nan 0.000 0.427 43 Q N 3.288 123.047 119.800 -0.069 0.000 2.235 43 Q HA 0.563 4.912 4.340 0.016 0.000 0.256 43 Q C -0.781 175.202 176.000 -0.028 0.000 0.951 43 Q CA -0.347 55.425 55.803 -0.051 0.000 0.890 43 Q CB 1.892 30.604 28.738 -0.043 0.000 1.279 43 Q HN 0.833 nan 8.270 nan 0.000 0.444 44 N N -0.064 118.627 118.700 -0.015 0.000 2.701 44 N HA 0.303 5.053 4.740 0.016 0.000 0.290 44 N C -0.022 175.487 175.510 -0.002 0.000 1.338 44 N CA -0.804 52.242 53.050 -0.008 0.000 0.799 44 N CB 0.771 39.257 38.487 -0.002 0.000 1.491 44 N HN 0.324 nan 8.380 nan 0.000 0.540 45 N N 0.783 119.483 118.700 -0.001 0.000 2.043 45 N HA -0.157 4.593 4.740 0.016 0.000 0.193 45 N C 0.489 176.003 175.510 0.006 0.000 1.037 45 N CA 1.514 54.565 53.050 0.001 0.000 0.851 45 N CB -0.358 38.128 38.487 -0.001 0.000 1.027 45 N HN 0.710 nan 8.380 nan 0.000 0.422 46 D N -0.806 119.599 120.400 0.009 0.000 2.340 46 D HA 0.068 4.717 4.640 0.016 0.000 0.217 46 D C -0.073 176.245 176.300 0.031 0.000 1.081 46 D CA -0.119 53.889 54.000 0.014 0.000 0.842 46 D CB -0.038 40.767 40.800 0.009 0.000 0.934 46 D HN 0.177 nan 8.370 nan 0.000 0.511 47 S N -1.884 113.838 115.700 0.036 0.000 2.611 47 S HA 0.639 5.118 4.470 0.016 0.000 0.268 47 S C -0.975 173.656 174.600 0.051 0.000 1.156 47 S CA -0.785 57.454 58.200 0.064 0.000 0.817 47 S CB 1.748 64.995 63.200 0.078 0.000 1.122 47 S HN -0.043 nan 8.310 nan 0.000 0.466 48 T N 1.329 115.934 114.554 0.086 0.000 2.886 48 T HA 0.609 4.968 4.350 0.016 0.000 0.292 48 T C -1.378 173.338 174.700 0.026 0.000 1.012 48 T CA -0.625 61.465 62.100 -0.016 0.000 0.982 48 T CB 1.654 70.474 68.868 -0.081 0.000 1.018 48 T HN 0.686 nan 8.240 nan 0.000 0.451 49 E N 1.246 121.393 120.200 -0.088 0.000 2.183 49 E HA 0.511 4.870 4.350 0.016 0.000 0.271 49 E C -1.323 175.244 176.600 -0.056 0.000 0.919 49 E CA -0.704 55.741 56.400 0.076 0.000 0.781 49 E CB 1.668 31.422 29.700 0.089 0.000 1.140 49 E HN 0.556 nan 8.360 nan 0.000 0.402 50 Y N 0.891 121.321 120.300 0.216 0.000 2.409 50 Y HA 0.527 5.084 4.550 0.011 0.000 0.343 50 Y C 0.944 176.973 175.900 0.215 0.000 0.973 50 Y CA -0.295 57.943 58.100 0.228 0.000 1.064 50 Y CB 2.154 40.810 38.460 0.327 0.000 1.207 50 Y HN 0.801 nan 8.280 nan 0.000 0.452 51 G N 1.449 110.441 108.800 0.321 0.000 2.692 51 G HA2 -0.340 3.629 3.960 0.016 0.000 0.248 51 G HA3 -0.340 3.629 3.960 0.016 0.000 0.248 51 G C 0.504 175.465 174.900 0.101 0.000 1.340 51 G CA 0.154 45.382 45.100 0.213 0.000 0.896 51 G HN 0.798 nan 8.290 nan 0.000 0.570 52 L N -1.228 119.995 121.223 -0.000 0.000 2.051 52 L HA 0.043 4.393 4.340 0.016 0.000 0.214 52 L C 2.401 179.086 176.870 -0.308 0.000 1.076 52 L CA 2.905 57.617 54.840 -0.213 0.000 0.758 52 L CB -0.416 41.396 42.059 -0.412 0.000 0.890 52 L HN 0.508 nan 8.230 nan 0.000 0.433 53 F N -1.087 118.908 119.950 0.075 0.000 2.727 53 F HA 0.197 4.733 4.527 0.015 0.000 0.302 53 F C 0.817 176.872 175.800 0.426 0.000 1.097 53 F CA -0.507 57.633 58.000 0.234 0.000 1.330 53 F CB -0.161 38.937 39.000 0.163 0.000 1.084 53 F HN -0.006 nan 8.300 nan 0.000 0.578 54 Q N 1.108 121.127 119.800 0.365 0.000 2.447 54 Q HA -0.216 4.134 4.340 0.016 0.000 0.348 54 Q C -0.381 175.858 176.000 0.398 0.000 1.421 54 Q CA 0.627 56.624 55.803 0.324 0.000 0.978 54 Q CB -1.820 27.069 28.738 0.251 0.000 1.191 54 Q HN 0.459 nan 8.270 nan 0.000 0.371 55 I N 2.001 122.769 120.570 0.330 0.000 2.416 55 I HA 0.006 4.185 4.170 0.016 0.000 0.288 55 I C 1.049 177.456 176.117 0.483 0.000 1.051 55 I CA -0.381 61.077 61.300 0.264 0.000 1.375 55 I CB 0.592 38.548 38.000 -0.073 0.000 1.407 55 I HN 0.279 nan 8.210 nan 0.000 0.516 56 N N 5.001 124.034 118.700 0.555 0.000 2.513 56 N HA 0.050 4.800 4.740 0.016 0.000 0.274 56 N C 0.270 176.056 175.510 0.460 0.000 1.189 56 N CA -0.656 52.690 53.050 0.493 0.000 0.975 56 N CB 0.443 39.170 38.487 0.401 0.000 1.157 56 N HN 0.572 nan 8.380 nan 0.000 0.465 57 N N 0.534 119.462 118.700 0.381 0.000 2.313 57 N HA -0.003 4.747 4.740 0.016 0.000 0.207 57 N C 0.220 175.832 175.510 0.170 0.000 1.141 57 N CA 0.203 53.419 53.050 0.277 0.000 0.830 57 N CB 0.199 38.873 38.487 0.313 0.000 1.008 57 N HN 0.586 nan 8.380 nan 0.000 0.481 58 K N 0.048 120.537 120.400 0.148 0.000 2.313 58 K HA 0.319 4.649 4.320 0.016 0.000 0.197 58 K C 0.977 177.560 176.600 -0.029 0.000 1.061 58 K CA 0.392 56.717 56.287 0.064 0.000 0.980 58 K CB 0.490 33.029 32.500 0.065 0.000 0.888 58 K HN 0.206 nan 8.250 nan 0.000 0.502 59 I N -2.088 118.415 120.570 -0.111 0.000 4.770 59 I HA 0.001 4.181 4.170 0.016 0.000 0.327 59 I C 0.852 176.620 176.117 -0.581 0.000 1.271 59 I CA -0.035 61.012 61.300 -0.423 0.000 1.320 59 I CB 0.469 38.060 38.000 -0.681 0.000 1.319 59 I HN 0.092 nan 8.210 nan 0.000 0.462 60 W N 1.204 122.547 121.300 0.072 0.000 2.640 60 W HA 0.147 4.815 4.660 0.013 0.000 0.271 60 W C 1.108 177.692 176.519 0.109 0.000 1.218 60 W CA -0.027 57.358 57.345 0.068 0.000 1.382 60 W CB 0.140 29.625 29.460 0.041 0.000 1.067 60 W HN 0.146 nan 8.180 nan 0.000 0.590 61 c N -1.022 117.762 118.600 0.307 0.000 3.154 61 c HA 0.756 5.335 4.570 0.016 0.000 0.312 61 c C -0.582 173.550 174.090 0.071 0.000 1.349 61 c CA -1.625 54.810 56.329 0.176 0.000 1.518 61 c CB 1.480 44.107 42.510 0.194 0.000 1.934 61 c HN 0.027 nan 8.230 nan 0.000 0.462 62 K N 1.167 121.561 120.400 -0.010 0.000 2.221 62 K HA 0.676 5.006 4.320 0.016 0.000 0.258 62 K C -1.067 175.503 176.600 -0.050 0.000 0.944 62 K CA -0.049 56.230 56.287 -0.013 0.000 0.823 62 K CB 1.352 33.840 32.500 -0.022 0.000 1.113 62 K HN 0.971 nan 8.250 nan 0.000 0.431 63 D N 0.559 120.959 120.400 -0.000 0.000 2.744 63 D HA 0.153 4.802 4.640 0.016 0.000 0.304 63 D C 0.012 176.338 176.300 0.043 0.000 1.179 63 D CA -0.491 53.511 54.000 0.003 0.000 1.024 63 D CB 0.379 41.201 40.800 0.037 0.000 1.453 63 D HN 0.234 nan 8.370 nan 0.000 0.529 64 D N -0.680 119.751 120.400 0.051 0.000 2.178 64 D HA -0.153 4.497 4.640 0.016 0.000 0.202 64 D C 1.596 177.936 176.300 0.066 0.000 0.974 64 D CA 1.199 55.231 54.000 0.053 0.000 0.841 64 D CB 0.043 40.872 40.800 0.048 0.000 0.953 64 D HN 0.604 nan 8.370 nan 0.000 0.478 65 Q N 0.026 119.877 119.800 0.085 0.000 2.119 65 Q HA -0.128 4.222 4.340 0.016 0.000 0.201 65 Q C 0.134 176.178 176.000 0.074 0.000 0.972 65 Q CA 0.909 56.760 55.803 0.079 0.000 0.847 65 Q CB 0.261 29.058 28.738 0.098 0.000 0.903 65 Q HN -0.049 nan 8.270 nan 0.000 0.433 66 N N -0.117 118.638 118.700 0.091 0.000 2.690 66 N HA 0.239 4.989 4.740 0.016 0.000 0.255 66 N C -2.521 173.060 175.510 0.118 0.000 1.195 66 N CA -1.918 51.190 53.050 0.097 0.000 0.790 66 N CB 1.748 40.290 38.487 0.091 0.000 1.216 66 N HN -0.007 nan 8.380 nan 0.000 0.528 67 P HA 0.044 nan 4.420 nan 0.000 0.236 67 P C 0.148 177.509 177.300 0.102 0.000 1.177 67 P CA 0.870 64.043 63.100 0.123 0.000 0.773 67 P CB 0.086 31.859 31.700 0.122 0.000 0.878 68 H N -1.176 117.893 119.070 -0.001 0.000 2.537 68 H HA 0.225 4.790 4.556 0.015 0.000 0.295 68 H C 0.527 175.845 175.328 -0.016 0.000 1.054 68 H CA -0.282 55.761 56.048 -0.009 0.000 1.156 68 H CB 0.290 30.047 29.762 -0.007 0.000 1.468 68 H HN 0.089 nan 8.280 nan 0.000 0.551 69 S N 0.922 116.672 115.700 0.083 0.000 2.576 69 S HA 0.007 4.487 4.470 0.016 0.000 0.276 69 S C 1.502 176.092 174.600 -0.017 0.000 1.339 69 S CA -0.547 57.672 58.200 0.031 0.000 1.039 69 S CB 1.372 64.595 63.200 0.039 0.000 0.902 69 S HN 0.499 nan 8.310 nan 0.000 0.516 70 R N 3.205 123.667 120.500 -0.064 0.000 2.241 70 R HA -0.073 4.276 4.340 0.016 0.000 0.224 70 R C 0.938 177.186 176.300 -0.087 0.000 1.101 70 R CA 1.226 57.266 56.100 -0.100 0.000 0.995 70 R CB -0.639 29.553 30.300 -0.180 0.000 0.870 70 R HN 0.966 nan 8.270 nan 0.000 0.463 71 N N 0.208 118.872 118.700 -0.060 0.000 2.707 71 N HA -0.222 4.528 4.740 0.016 0.000 0.253 71 N C 0.555 176.064 175.510 -0.002 0.000 0.998 71 N CA 0.140 53.184 53.050 -0.010 0.000 0.751 71 N CB -0.541 37.940 38.487 -0.011 0.000 0.920 71 N HN 0.370 nan 8.380 nan 0.000 0.539 72 I N -0.764 119.781 120.570 -0.042 0.000 2.248 72 I HA -0.335 3.844 4.170 0.016 0.000 0.248 72 I C 2.021 178.215 176.117 0.129 0.000 1.107 72 I CA 1.331 62.631 61.300 -0.001 0.000 1.373 72 I CB -0.312 37.613 38.000 -0.125 0.000 1.055 72 I HN 0.532 nan 8.210 nan 0.000 0.418 73 c N 0.296 119.030 118.600 0.223 0.000 2.576 73 c HA 0.036 4.616 4.570 0.016 0.000 0.267 73 c C 1.288 175.448 174.090 0.118 0.000 1.364 73 c CA -0.213 56.243 56.329 0.212 0.000 1.723 73 c CB -2.248 40.458 42.510 0.327 0.000 1.778 73 c HN 0.626 nan 8.230 nan 0.000 0.572 74 N N 0.852 119.595 118.700 0.072 0.000 2.667 74 N HA -0.207 4.542 4.740 0.016 0.000 0.263 74 N C -0.680 174.827 175.510 -0.005 0.000 1.038 74 N CA 0.514 53.576 53.050 0.021 0.000 0.749 74 N CB -0.733 37.763 38.487 0.014 0.000 0.892 74 N HN 0.714 nan 8.380 nan 0.000 0.546 75 I N 0.115 120.668 120.570 -0.029 0.000 3.021 75 I HA 0.198 4.377 4.170 0.016 0.000 0.305 75 I C -0.642 175.368 176.117 -0.178 0.000 1.434 75 I CA -0.613 60.619 61.300 -0.115 0.000 0.969 75 I CB 2.034 39.938 38.000 -0.161 0.000 1.328 75 I HN 0.228 nan 8.210 nan 0.000 0.486 76 S N 2.876 118.434 115.700 -0.237 0.000 2.545 76 S HA 0.201 4.681 4.470 0.016 0.000 0.275 76 S C 0.894 175.220 174.600 -0.457 0.000 1.299 76 S CA -0.751 57.294 58.200 -0.257 0.000 1.048 76 S CB 1.152 64.237 63.200 -0.192 0.000 0.938 76 S HN 0.751 nan 8.310 nan 0.000 0.496 77 c N 2.065 120.377 118.600 -0.479 0.000 2.403 77 c HA -0.123 4.456 4.570 0.016 0.000 0.279 77 c C 2.499 176.153 174.090 -0.728 0.000 1.269 77 c CA 0.954 56.832 56.329 -0.751 0.000 1.774 77 c CB -1.364 40.436 42.510 -1.183 0.000 1.993 77 c HN 1.013 nan 8.230 nan 0.000 0.496 78 D N 0.839 120.960 120.400 -0.464 0.000 2.309 78 D HA -0.175 4.475 4.640 0.016 0.000 0.212 78 D C 1.609 177.800 176.300 -0.181 0.000 0.968 78 D CA 0.969 54.844 54.000 -0.209 0.000 0.882 78 D CB -0.375 40.361 40.800 -0.106 0.000 0.918 78 D HN 0.273 nan 8.370 nan 0.000 0.503 79 K N 0.196 120.379 120.400 -0.361 0.000 2.283 79 K HA 0.046 4.376 4.320 0.016 0.000 0.202 79 K C 1.262 177.769 176.600 -0.155 0.000 1.048 79 K CA 0.450 56.551 56.287 -0.311 0.000 0.948 79 K CB -0.514 31.708 32.500 -0.463 0.000 0.742 79 K HN 0.303 nan 8.250 nan 0.000 0.458 80 F N -0.294 119.662 119.950 0.009 0.000 2.693 80 F HA 0.144 4.679 4.527 0.014 0.000 0.303 80 F C 0.772 176.642 175.800 0.117 0.000 1.143 80 F CA -0.143 57.904 58.000 0.079 0.000 1.389 80 F CB 0.197 39.271 39.000 0.124 0.000 1.060 80 F HN -0.135 nan 8.300 nan 0.000 0.535 81 L N -0.139 121.217 121.223 0.222 0.000 2.906 81 L HA 0.178 4.528 4.340 0.016 0.000 0.255 81 L C -0.112 176.828 176.870 0.117 0.000 1.166 81 L CA -0.358 54.594 54.840 0.186 0.000 0.977 81 L CB -0.236 41.937 42.059 0.190 0.000 1.313 81 L HN 0.073 nan 8.230 nan 0.000 0.549 82 D N -2.614 117.846 120.400 0.100 0.000 2.569 82 D HA 0.114 4.764 4.640 0.016 0.000 0.266 82 D C 0.451 176.791 176.300 0.067 0.000 1.164 82 D CA -0.601 53.439 54.000 0.067 0.000 1.071 82 D CB 0.665 41.490 40.800 0.042 0.000 1.183 82 D HN -0.246 nan 8.370 nan 0.000 0.613 83 D N -1.307 119.121 120.400 0.046 0.000 2.317 83 D HA -0.053 4.596 4.640 0.016 0.000 0.211 83 D C -0.306 176.015 176.300 0.035 0.000 0.966 83 D CA 0.753 54.776 54.000 0.037 0.000 0.876 83 D CB -0.208 40.607 40.800 0.025 0.000 0.927 83 D HN 0.496 nan 8.370 nan 0.000 0.519 84 D N 0.475 120.899 120.400 0.039 0.000 2.393 84 D HA 0.063 4.713 4.640 0.016 0.000 0.232 84 D C 1.064 177.398 176.300 0.057 0.000 1.192 84 D CA -0.154 53.866 54.000 0.035 0.000 0.882 84 D CB 0.418 41.233 40.800 0.025 0.000 1.038 84 D HN -0.059 nan 8.370 nan 0.000 0.499 85 L N 3.015 124.265 121.223 0.045 0.000 2.610 85 L HA -0.018 4.331 4.340 0.016 0.000 0.232 85 L C 1.931 178.826 176.870 0.042 0.000 1.149 85 L CA 0.185 55.063 54.840 0.064 0.000 0.872 85 L CB -0.456 41.627 42.059 0.040 0.000 0.992 85 L HN 0.469 nan 8.230 nan 0.000 0.447 86 T N 0.472 115.038 114.554 0.020 0.000 2.635 86 T HA -0.210 4.150 4.350 0.016 0.000 0.267 86 T C 1.440 176.144 174.700 0.005 0.000 1.040 86 T CA 2.101 64.197 62.100 -0.008 0.000 1.156 86 T CB -0.257 68.606 68.868 -0.009 0.000 0.863 86 T HN 0.584 nan 8.240 nan 0.000 0.430 87 D N 1.246 121.686 120.400 0.066 0.000 2.183 87 D HA -0.060 4.589 4.640 0.016 0.000 0.203 87 D C 1.431 177.857 176.300 0.210 0.000 0.969 87 D CA 0.835 54.909 54.000 0.123 0.000 0.842 87 D CB -0.762 40.120 40.800 0.136 0.000 0.957 87 D HN 0.306 nan 8.370 nan 0.000 0.484 88 D N 0.464 120.996 120.400 0.220 0.000 2.123 88 D HA -0.088 4.562 4.640 0.016 0.000 0.196 88 D C 2.042 178.225 176.300 -0.196 0.000 0.992 88 D CA 0.852 54.871 54.000 0.033 0.000 0.833 88 D CB -0.191 40.712 40.800 0.172 0.000 0.954 88 D HN 0.266 nan 8.370 nan 0.000 0.455 89 I N 0.011 120.482 120.570 -0.164 0.000 2.252 89 I HA -0.210 3.970 4.170 0.016 0.000 0.245 89 I C 2.180 178.051 176.117 -0.410 0.000 1.102 89 I CA 0.523 61.597 61.300 -0.377 0.000 1.385 89 I CB -0.054 37.774 38.000 -0.287 0.000 1.064 89 I HN -0.062 nan 8.210 nan 0.000 0.414 90 V N -0.044 119.727 119.914 -0.239 0.000 2.332 90 V HA -0.372 3.758 4.120 0.016 0.000 0.248 90 V C 2.534 178.498 176.094 -0.216 0.000 1.055 90 V CA 2.083 64.261 62.300 -0.203 0.000 1.038 90 V CB -0.539 31.235 31.823 -0.082 0.000 0.651 90 V HN 0.660 nan 8.190 nan 0.000 0.450 91 c N 0.029 118.519 118.600 -0.184 0.000 2.450 91 c HA 0.046 4.625 4.570 0.016 0.000 0.279 91 c C 3.035 176.872 174.090 -0.422 0.000 1.335 91 c CA 0.538 56.744 56.329 -0.205 0.000 1.749 91 c CB -1.189 41.255 42.510 -0.110 0.000 1.963 91 c HN 0.586 nan 8.230 nan 0.000 0.501 92 A N 0.338 122.820 122.820 -0.564 0.000 1.933 92 A HA -0.180 4.150 4.320 0.016 0.000 0.218 92 A C 2.202 179.552 177.584 -0.389 0.000 1.175 92 A CA 1.780 53.451 52.037 -0.610 0.000 0.628 92 A CB -0.560 17.680 19.000 -1.268 0.000 0.814 92 A HN 0.741 nan 8.150 nan 0.000 0.444 93 K N -0.274 119.831 120.400 -0.493 0.000 2.057 93 K HA -0.139 4.191 4.320 0.016 0.000 0.207 93 K C 2.098 178.623 176.600 -0.124 0.000 1.049 93 K CA 1.674 57.688 56.287 -0.455 0.000 0.931 93 K CB -0.145 31.852 32.500 -0.839 0.000 0.714 93 K HN 0.422 nan 8.250 nan 0.000 0.440 94 K N 0.660 120.961 120.400 -0.165 0.000 2.057 94 K HA -0.075 4.254 4.320 0.016 0.000 0.206 94 K C 2.071 178.593 176.600 -0.130 0.000 1.050 94 K CA 1.160 57.420 56.287 -0.044 0.000 0.935 94 K CB -0.076 32.446 32.500 0.036 0.000 0.715 94 K HN 0.090 nan 8.250 nan 0.000 0.439 95 I N 0.803 121.046 120.570 -0.545 0.000 2.179 95 I HA -0.295 3.885 4.170 0.016 0.000 0.242 95 I C 2.305 178.222 176.117 -0.333 0.000 1.088 95 I CA 0.822 61.559 61.300 -0.938 0.000 1.357 95 I CB -0.141 36.927 38.000 -1.553 0.000 1.051 95 I HN 0.133 nan 8.210 nan 0.000 0.409 96 L N 0.680 121.876 121.223 -0.044 0.000 2.017 96 L HA -0.245 4.104 4.340 0.016 0.000 0.208 96 L C 2.009 178.972 176.870 0.155 0.000 1.073 96 L CA 1.998 56.954 54.840 0.193 0.000 0.745 96 L CB -0.626 41.715 42.059 0.470 0.000 0.894 96 L HN 0.169 nan 8.230 nan 0.000 0.432 97 D N -0.532 119.974 120.400 0.177 0.000 2.123 97 D HA -0.181 4.469 4.640 0.016 0.000 0.196 97 D C 2.181 178.551 176.300 0.116 0.000 0.992 97 D CA 1.289 55.380 54.000 0.153 0.000 0.833 97 D CB 0.082 40.986 40.800 0.173 0.000 0.954 97 D HN 0.222 nan 8.370 nan 0.000 0.455 98 K N -0.152 120.328 120.400 0.133 0.000 2.029 98 K HA -0.014 4.315 4.320 0.016 0.000 0.205 98 K C 2.088 178.776 176.600 0.147 0.000 1.042 98 K CA 0.774 57.162 56.287 0.168 0.000 0.949 98 K CB -0.273 32.416 32.500 0.314 0.000 0.740 98 K HN 0.162 nan 8.250 nan 0.000 0.442 99 V N -3.871 116.126 119.914 0.138 0.000 3.263 99 V HA 0.447 4.576 4.120 0.016 0.000 0.248 99 V C 0.839 176.967 176.094 0.057 0.000 1.145 99 V CA 0.352 62.720 62.300 0.114 0.000 1.107 99 V CB -0.413 31.517 31.823 0.179 0.000 0.797 99 V HN 0.308 nan 8.190 nan 0.000 0.467 100 G N 0.051 108.874 108.800 0.039 0.000 2.603 100 G HA2 -0.161 3.808 3.960 0.016 0.000 0.686 100 G HA3 -0.161 3.808 3.960 0.016 0.000 0.686 100 G C 0.015 174.960 174.900 0.075 0.000 1.286 100 G CA -0.159 44.974 45.100 0.055 0.000 0.871 100 G HN 0.490 nan 8.290 nan 0.000 0.568 101 I N 0.213 120.852 120.570 0.114 0.000 2.700 101 I HA -0.099 4.080 4.170 0.016 0.000 0.261 101 I C 1.964 178.181 176.117 0.167 0.000 1.219 101 I CA 1.129 62.556 61.300 0.212 0.000 1.463 101 I CB -0.062 37.973 38.000 0.059 0.000 1.092 101 I HN 0.463 nan 8.210 nan 0.000 0.452 102 N N -0.249 118.453 118.700 0.003 0.000 2.571 102 N HA -0.184 4.565 4.740 0.016 0.000 0.189 102 N C 1.366 176.803 175.510 -0.122 0.000 1.154 102 N CA 0.535 53.507 53.050 -0.129 0.000 0.907 102 N CB -0.240 38.032 38.487 -0.360 0.000 0.977 102 N HN 0.546 nan 8.380 nan 0.000 0.449 103 Y N -0.621 119.525 120.300 -0.258 0.000 2.242 103 Y HA -0.139 4.420 4.550 0.014 0.000 0.291 103 Y C 1.628 177.285 175.900 -0.405 0.000 1.137 103 Y CA 1.526 59.356 58.100 -0.450 0.000 1.181 103 Y CB -0.001 37.920 38.460 -0.898 0.000 0.989 103 Y HN 0.074 nan 8.280 nan 0.000 0.527 104 W N -0.992 120.355 121.300 0.078 0.000 2.699 104 W HA 0.137 4.805 4.660 0.013 0.000 0.265 104 W C 1.703 178.184 176.519 -0.064 0.000 1.210 104 W CA 0.253 57.609 57.345 0.018 0.000 1.414 104 W CB -0.361 29.176 29.460 0.128 0.000 1.043 104 W HN 0.059 nan 8.180 nan 0.000 0.599 105 L N 0.770 122.085 121.223 0.153 0.000 2.446 105 L HA 0.223 4.573 4.340 0.016 0.000 0.219 105 L C 1.463 178.304 176.870 -0.048 0.000 1.116 105 L CA 0.698 55.549 54.840 0.019 0.000 0.844 105 L CB -0.898 41.159 42.059 -0.004 0.000 0.970 105 L HN -0.107 nan 8.230 nan 0.000 0.457 106 A N 0.616 123.371 122.820 -0.109 0.000 2.640 106 A HA -0.290 4.039 4.320 0.016 0.000 0.300 106 A C 0.597 178.173 177.584 -0.014 0.000 1.499 106 A CA 1.204 53.174 52.037 -0.113 0.000 0.759 106 A CB -2.289 16.704 19.000 -0.011 0.000 1.048 106 A HN 0.885 nan 8.150 nan 0.000 0.450 107 H N -3.087 115.981 119.070 -0.003 0.000 3.211 107 H HA -0.177 4.389 4.556 0.016 0.000 0.240 107 H C 0.349 175.672 175.328 -0.009 0.000 1.148 107 H CA 1.844 57.890 56.048 -0.003 0.000 1.160 107 H CB -1.406 28.353 29.762 -0.004 0.000 1.232 107 H HN 0.889 nan 8.280 nan 0.000 0.321 108 K N 0.506 120.935 120.400 0.048 0.000 2.164 108 K HA 0.707 5.036 4.320 0.016 0.000 0.258 108 K C 0.145 176.739 176.600 -0.010 0.000 0.951 108 K CA 0.012 56.309 56.287 0.017 0.000 0.844 108 K CB 1.695 34.187 32.500 -0.013 0.000 1.099 108 K HN 0.247 nan 8.250 nan 0.000 0.435 109 A N 4.448 127.269 122.820 0.001 0.000 3.091 109 A HA 0.160 4.489 4.320 0.016 0.000 0.264 109 A C 0.654 178.237 177.584 -0.001 0.000 1.673 109 A CA -0.217 51.821 52.037 0.003 0.000 1.362 109 A CB -0.898 18.114 19.000 0.020 0.000 1.137 109 A HN 0.767 nan 8.150 nan 0.000 0.617 110 L N -0.929 120.263 121.223 -0.053 0.000 2.492 110 L HA 0.039 4.389 4.340 0.016 0.000 0.223 110 L C 0.396 177.305 176.870 0.064 0.000 1.132 110 L CA 0.244 55.033 54.840 -0.085 0.000 0.850 110 L CB -0.003 41.787 42.059 -0.448 0.000 0.966 110 L HN 0.587 nan 8.230 nan 0.000 0.454 111 c N -1.078 117.545 118.600 0.038 0.000 3.290 111 c HA 0.352 4.931 4.570 0.016 0.000 0.206 111 c C 1.495 175.624 174.090 0.065 0.000 1.639 111 c CA -0.397 55.974 56.329 0.070 0.000 1.408 111 c CB -0.362 42.106 42.510 -0.071 0.000 2.197 111 c HN 0.292 nan 8.230 nan 0.000 0.508 112 S N 0.144 115.901 115.700 0.096 0.000 2.670 112 S HA 0.129 4.608 4.470 0.016 0.000 0.241 112 S C 0.367 175.021 174.600 0.089 0.000 1.077 112 S CA 0.093 58.335 58.200 0.070 0.000 0.899 112 S CB 0.506 63.733 63.200 0.045 0.000 0.835 112 S HN 0.708 nan 8.310 nan 0.000 0.481 113 E N 1.629 121.896 120.200 0.112 0.000 2.212 113 E HA 0.417 4.776 4.350 0.016 0.000 0.270 113 E C -0.684 175.978 176.600 0.103 0.000 0.956 113 E CA -0.877 55.578 56.400 0.090 0.000 0.825 113 E CB 0.663 30.403 29.700 0.066 0.000 1.167 113 E HN -0.145 nan 8.360 nan 0.000 0.400 114 K N 1.483 121.914 120.400 0.052 0.000 3.156 114 K HA -0.228 4.102 4.320 0.016 0.000 0.266 114 K C 0.613 177.224 176.600 0.019 0.000 0.966 114 K CA 0.348 56.637 56.287 0.003 0.000 0.719 114 K CB -1.909 30.560 32.500 -0.052 0.000 1.333 114 K HN 0.693 nan 8.250 nan 0.000 0.468 115 L N 0.587 121.882 121.223 0.120 0.000 2.265 115 L HA -0.188 4.161 4.340 0.016 0.000 0.215 115 L C 2.159 179.137 176.870 0.179 0.000 1.117 115 L CA 1.787 56.783 54.840 0.260 0.000 0.782 115 L CB -0.357 41.833 42.059 0.218 0.000 0.914 115 L HN 0.388 nan 8.230 nan 0.000 0.441 116 D N -0.063 120.366 120.400 0.048 0.000 2.350 116 D HA -0.260 4.389 4.640 0.016 0.000 0.216 116 D C 1.806 178.050 176.300 -0.093 0.000 0.968 116 D CA 0.854 54.858 54.000 0.006 0.000 0.894 116 D CB -0.177 40.615 40.800 -0.014 0.000 0.909 116 D HN 0.626 nan 8.370 nan 0.000 0.520 117 Q N 0.015 119.673 119.800 -0.237 0.000 2.297 117 Q HA -0.130 4.219 4.340 0.016 0.000 0.204 117 Q C 1.011 176.705 176.000 -0.509 0.000 0.962 117 Q CA 0.711 56.241 55.803 -0.455 0.000 0.879 117 Q CB -0.613 27.712 28.738 -0.688 0.000 0.947 117 Q HN 0.413 nan 8.270 nan 0.000 0.462 118 W N 1.390 122.679 121.300 -0.018 0.000 3.290 118 W HA 0.351 5.020 4.660 0.016 0.000 0.287 118 W C 0.026 176.551 176.519 0.011 0.000 1.288 118 W CA -0.828 56.528 57.345 0.019 0.000 1.725 118 W CB 0.369 29.881 29.460 0.087 0.000 1.103 118 W HN -0.032 nan 8.180 nan 0.000 0.670 119 L N 0.602 121.855 121.223 0.050 0.000 2.436 119 L HA 0.186 4.536 4.340 0.016 0.000 0.265 119 L C 0.900 177.509 176.870 -0.436 0.000 1.168 119 L CA -0.671 54.038 54.840 -0.217 0.000 0.815 119 L CB 0.394 42.364 42.059 -0.149 0.000 1.109 119 L HN -0.065 nan 8.230 nan 0.000 0.462 120 c N 0.000 118.040 118.600 -0.933 0.000 2.653 120 c HA 0.000 4.579 4.570 0.016 0.000 0.325 120 c CA 0.000 55.975 56.329 -0.591 0.000 1.963 120 c CB 0.000 42.115 42.510 -0.659 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568