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 3nh2_1_A DATA FIRST_RESID 9 DATA SEQUENCE GLcDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSEYEALHE IFKVVRKGIK DATA SEQUENCE ASGcNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDXX XXXSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAAEEV 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 9 G C 0.000 174.923 174.900 0.038 0.000 0.946 9 G CA 0.000 45.121 45.100 0.035 0.000 0.502 10 L N 1.937 123.198 121.223 0.063 0.000 2.021 10 L HA -0.020 4.325 4.340 0.008 0.000 0.215 10 L C 2.336 179.275 176.870 0.115 0.000 1.074 10 L CA 2.827 57.722 54.840 0.092 0.000 0.760 10 L CB -0.755 41.399 42.059 0.159 0.000 0.889 10 L HN 0.396 nan 8.230 nan 0.000 0.433 11 c N -0.243 118.434 118.600 0.129 0.000 2.576 11 c HA 0.052 4.627 4.570 0.008 0.000 0.267 11 c C 2.036 176.189 174.090 0.106 0.000 1.364 11 c CA -0.011 56.404 56.329 0.144 0.000 1.723 11 c CB -1.230 41.354 42.510 0.122 0.000 1.778 11 c HN 0.545 nan 8.230 nan 0.000 0.572 12 D N 0.776 121.222 120.400 0.077 0.000 2.271 12 D HA -0.041 4.604 4.640 0.008 0.000 0.206 12 D C 2.346 178.693 176.300 0.077 0.000 0.967 12 D CA 0.594 54.651 54.000 0.095 0.000 0.867 12 D CB -0.156 40.706 40.800 0.103 0.000 0.960 12 D HN 0.282 nan 8.370 nan 0.000 0.509 13 R N 0.494 120.926 120.500 -0.112 0.000 2.073 13 R HA -0.060 4.285 4.340 0.008 0.000 0.234 13 R C 0.735 176.575 176.300 -0.768 0.000 1.134 13 R CA 1.202 56.937 56.100 -0.609 0.000 0.952 13 R CB -0.474 29.239 30.300 -0.979 0.000 0.850 13 R HN 0.107 nan 8.270 nan 0.000 0.433 14 F N -0.003 120.008 119.950 0.101 0.000 2.879 14 F HA 0.426 4.956 4.527 0.005 0.000 0.354 14 F C -0.175 175.805 175.800 0.300 0.000 1.291 14 F CA -0.749 57.387 58.000 0.227 0.000 1.238 14 F CB 0.405 39.643 39.000 0.396 0.000 1.005 14 F HN -0.136 nan 8.300 nan 0.000 0.508 15 R N 0.402 121.075 120.500 0.288 0.000 3.333 15 R HA -0.214 4.131 4.340 0.008 0.000 0.256 15 R C 1.244 177.611 176.300 0.112 0.000 1.010 15 R CA 0.624 56.841 56.100 0.195 0.000 0.680 15 R CB -1.946 28.476 30.300 0.202 0.000 1.102 15 R HN 0.833 nan 8.270 nan 0.000 0.440 16 G N -1.256 107.625 108.800 0.136 0.000 2.179 16 G HA2 -0.359 3.605 3.960 0.008 0.000 0.260 16 G HA3 -0.359 3.605 3.960 0.008 0.000 0.260 16 G C 0.060 175.000 174.900 0.067 0.000 0.977 16 G CA 0.142 45.280 45.100 0.063 0.000 0.641 16 G HN 0.336 nan 8.290 nan 0.000 0.533 17 F N 0.526 120.593 119.950 0.195 0.000 2.506 17 F HA 0.488 5.020 4.527 0.008 0.000 0.371 17 F C 0.651 176.582 175.800 0.219 0.000 1.078 17 F CA -0.852 57.237 58.000 0.148 0.000 1.195 17 F CB 0.429 39.489 39.000 0.100 0.000 1.099 17 F HN 0.161 nan 8.300 nan 0.000 0.548 18 Y N 7.078 127.502 120.300 0.206 0.000 2.535 18 Y HA 0.367 4.923 4.550 0.010 0.000 0.349 18 Y C -2.408 173.524 175.900 0.053 0.000 0.992 18 Y CA -3.513 54.657 58.100 0.116 0.000 1.248 18 Y CB 0.341 38.803 38.460 0.003 0.000 1.124 18 Y HN 0.354 nan 8.280 nan 0.000 0.520 19 P HA 0.126 nan 4.420 nan 0.000 0.276 19 P C -1.218 175.902 177.300 -0.299 0.000 1.253 19 P CA 0.148 63.117 63.100 -0.217 0.000 0.766 19 P CB 0.981 32.640 31.700 -0.068 0.000 0.845 20 V N 5.307 125.124 119.914 -0.161 0.000 2.444 20 V HA 0.191 4.315 4.120 0.008 0.000 0.294 20 V C 0.151 176.257 176.094 0.021 0.000 1.022 20 V CA -0.855 61.430 62.300 -0.026 0.000 0.850 20 V CB 2.174 34.099 31.823 0.170 0.000 0.992 20 V HN 0.205 nan 8.190 nan 0.000 0.426 21 V N 6.393 126.297 119.914 -0.018 0.000 2.427 21 V HA 0.358 4.483 4.120 0.008 0.000 0.268 21 V C 0.081 176.205 176.094 0.051 0.000 1.046 21 V CA 0.008 62.296 62.300 -0.021 0.000 0.970 21 V CB 0.733 32.539 31.823 -0.027 0.000 1.001 21 V HN 0.548 nan 8.190 nan 0.000 0.476 22 I N 4.097 124.698 120.570 0.050 0.000 2.569 22 I HA 0.580 4.755 4.170 0.008 0.000 0.296 22 I C -0.627 175.534 176.117 0.073 0.000 1.028 22 I CA -0.447 60.891 61.300 0.064 0.000 1.082 22 I CB 2.051 40.066 38.000 0.024 0.000 1.264 22 I HN 0.668 nan 8.210 nan 0.000 0.429 23 D N 3.938 124.389 120.400 0.085 0.000 2.934 23 D HA 0.599 5.244 4.640 0.008 0.000 0.230 23 D C -1.217 175.144 176.300 0.101 0.000 1.204 23 D CA -0.323 53.741 54.000 0.106 0.000 0.873 23 D CB 2.355 43.219 40.800 0.106 0.000 1.645 23 D HN 0.364 nan 8.370 nan 0.000 0.502 24 V N 0.402 120.383 119.914 0.110 0.000 2.769 24 V HA 0.813 4.938 4.120 0.008 0.000 0.312 24 V C -0.753 175.383 176.094 0.069 0.000 1.061 24 V CA -0.698 61.638 62.300 0.060 0.000 0.931 24 V CB 1.951 33.761 31.823 -0.022 0.000 1.010 24 V HN 0.466 nan 8.190 nan 0.000 0.433 25 E N 2.463 122.685 120.200 0.037 0.000 2.191 25 E HA 0.721 5.076 4.350 0.008 0.000 0.274 25 E C -0.030 176.539 176.600 -0.052 0.000 0.948 25 E CA -0.164 56.259 56.400 0.038 0.000 0.802 25 E CB 2.079 31.827 29.700 0.081 0.000 1.137 25 E HN 1.140 nan 8.360 nan 0.000 0.397 26 T N -2.410 112.090 114.554 -0.091 0.000 2.838 26 T HA 0.717 5.072 4.350 0.008 0.000 0.292 26 T C -0.207 174.448 174.700 -0.076 0.000 1.113 26 T CA -0.765 61.232 62.100 -0.172 0.000 1.008 26 T CB 1.596 70.136 68.868 -0.546 0.000 1.259 26 T HN 0.230 nan 8.240 nan 0.000 0.520 27 A N 0.018 122.818 122.820 -0.032 0.000 2.842 27 A HA 0.819 5.144 4.320 0.008 0.000 0.298 27 A C 0.857 178.417 177.584 -0.040 0.000 1.293 27 A CA 0.164 52.185 52.037 -0.027 0.000 0.959 27 A CB -1.058 17.939 19.000 -0.004 0.000 1.119 27 A HN 1.856 nan 8.150 nan 0.000 0.564 28 G N -1.895 106.838 108.800 -0.112 0.000 2.359 28 G HA2 0.297 4.262 3.960 0.008 0.000 0.293 28 G HA3 0.297 4.262 3.960 0.008 0.000 0.293 28 G C -0.442 174.414 174.900 -0.074 0.000 1.300 28 G CA -0.628 44.380 45.100 -0.153 0.000 0.888 28 G HN 0.086 nan 8.290 nan 0.000 0.541 29 F N 0.385 120.530 119.950 0.325 0.000 2.731 29 F HA 0.377 4.909 4.527 0.008 0.000 0.298 29 F C 1.317 177.333 175.800 0.360 0.000 1.106 29 F CA -0.495 57.785 58.000 0.467 0.000 1.329 29 F CB 0.529 39.717 39.000 0.313 0.000 1.100 29 F HN 0.295 nan 8.300 nan 0.000 0.592 30 N N 1.118 120.029 118.700 0.351 0.000 2.420 30 N HA 0.251 4.996 4.740 0.008 0.000 0.249 30 N C 0.973 176.366 175.510 -0.194 0.000 1.033 30 N CA 0.324 53.430 53.050 0.094 0.000 0.944 30 N CB 1.500 40.041 38.487 0.090 0.000 1.113 30 N HN 0.127 nan 8.380 nan 0.000 0.502 31 A N 4.540 126.969 122.820 -0.652 0.000 1.969 31 A HA -0.088 4.237 4.320 0.008 0.000 0.218 31 A C 1.883 179.120 177.584 -0.578 0.000 1.169 31 A CA 1.258 52.497 52.037 -1.330 0.000 0.635 31 A CB -0.034 18.235 19.000 -1.218 0.000 0.810 31 A HN 0.714 nan 8.150 nan 0.000 0.445 32 K N -1.055 119.170 120.400 -0.293 0.000 2.243 32 K HA -0.033 4.292 4.320 0.008 0.000 0.201 32 K C 1.856 178.454 176.600 -0.004 0.000 1.051 32 K CA 1.473 57.662 56.287 -0.163 0.000 0.970 32 K CB 0.058 32.488 32.500 -0.117 0.000 0.755 32 K HN 0.699 nan 8.250 nan 0.000 0.465 33 T N -2.131 112.465 114.554 0.069 0.000 2.969 33 T HA 0.080 4.435 4.350 0.008 0.000 0.250 33 T C 0.302 175.145 174.700 0.238 0.000 1.021 33 T CA -0.325 61.889 62.100 0.190 0.000 1.003 33 T CB 0.237 69.166 68.868 0.101 0.000 1.040 33 T HN -0.190 nan 8.240 nan 0.000 0.492 34 D N 2.344 122.873 120.400 0.216 0.000 2.177 34 D HA 0.628 5.273 4.640 0.008 0.000 0.247 34 D C -0.060 176.443 176.300 0.339 0.000 1.063 34 D CA -0.347 53.786 54.000 0.221 0.000 0.867 34 D CB 1.631 42.577 40.800 0.244 0.000 1.168 34 D HN 0.499 nan 8.370 nan 0.000 0.445 35 A N 1.812 124.720 122.820 0.146 0.000 2.511 35 A HA 0.192 4.517 4.320 0.008 0.000 0.242 35 A C -0.026 177.699 177.584 0.235 0.000 1.069 35 A CA -0.246 51.878 52.037 0.145 0.000 0.763 35 A CB 0.088 19.061 19.000 -0.045 0.000 1.001 35 A HN 0.513 nan 8.150 nan 0.000 0.498 36 L N 2.648 124.041 121.223 0.284 0.000 2.331 36 L HA 0.402 4.747 4.340 0.008 0.000 0.278 36 L C 0.487 177.415 176.870 0.097 0.000 1.106 36 L CA 0.336 55.278 54.840 0.171 0.000 0.824 36 L CB 0.617 42.791 42.059 0.192 0.000 1.142 36 L HN 0.736 nan 8.230 nan 0.000 0.443 37 L N 2.859 124.111 121.223 0.047 0.000 2.609 37 L HA 0.433 4.778 4.340 0.008 0.000 0.230 37 L C 0.199 177.109 176.870 0.066 0.000 1.064 37 L CA 0.014 54.890 54.840 0.059 0.000 0.873 37 L CB 0.408 42.498 42.059 0.052 0.000 1.139 37 L HN 0.694 nan 8.230 nan 0.000 0.490 38 E N 0.298 120.522 120.200 0.040 0.000 2.363 38 E HA 0.466 4.821 4.350 0.008 0.000 0.281 38 E C -1.775 174.840 176.600 0.026 0.000 0.953 38 E CA -0.448 55.962 56.400 0.018 0.000 0.778 38 E CB 3.063 32.793 29.700 0.049 0.000 1.220 38 E HN 0.016 nan 8.360 nan 0.000 0.431 39 I N 2.638 123.224 120.570 0.026 0.000 2.656 39 I HA 0.787 4.962 4.170 0.008 0.000 0.292 39 I C -1.727 174.480 176.117 0.149 0.000 1.144 39 I CA -0.513 60.832 61.300 0.075 0.000 1.038 39 I CB 1.658 39.687 38.000 0.049 0.000 1.244 39 I HN 0.666 nan 8.210 nan 0.000 0.420 40 A N 5.526 128.444 122.820 0.164 0.000 2.401 40 A HA 0.989 5.313 4.320 0.008 0.000 0.310 40 A C -1.338 176.329 177.584 0.139 0.000 1.075 40 A CA -0.361 51.788 52.037 0.185 0.000 0.746 40 A CB 1.777 20.869 19.000 0.152 0.000 1.277 40 A HN 0.995 nan 8.150 nan 0.000 0.425 41 A N 1.243 124.149 122.820 0.144 0.000 2.455 41 A HA 0.775 5.100 4.320 0.008 0.000 0.300 41 A C -1.177 176.479 177.584 0.119 0.000 1.040 41 A CA -0.275 51.850 52.037 0.146 0.000 0.697 41 A CB 0.920 20.043 19.000 0.204 0.000 1.265 41 A HN 0.782 nan 8.150 nan 0.000 0.407 42 I N 2.497 123.126 120.570 0.098 0.000 2.500 42 I HA 0.313 4.488 4.170 0.008 0.000 0.286 42 I C 0.466 176.618 176.117 0.058 0.000 1.063 42 I CA -0.453 60.891 61.300 0.073 0.000 1.062 42 I CB 2.505 40.534 38.000 0.048 0.000 1.223 42 I HN 0.825 nan 8.210 nan 0.000 0.435 43 T N 4.734 119.330 114.554 0.070 0.000 2.882 43 T HA 0.713 5.068 4.350 0.008 0.000 0.287 43 T C -0.218 174.483 174.700 0.003 0.000 1.014 43 T CA -0.550 61.561 62.100 0.019 0.000 1.049 43 T CB 1.387 70.336 68.868 0.136 0.000 1.001 43 T HN 0.339 nan 8.240 nan 0.000 0.525 44 L N 0.907 122.086 121.223 -0.074 0.000 2.286 44 L HA 0.763 5.108 4.340 0.008 0.000 0.265 44 L C -0.118 176.783 176.870 0.051 0.000 1.012 44 L CA -1.329 53.523 54.840 0.021 0.000 0.818 44 L CB 2.009 44.111 42.059 0.072 0.000 1.337 44 L HN 0.907 nan 8.230 nan 0.000 0.438 45 K N 0.738 121.198 120.400 0.100 0.000 2.551 45 K HA 0.664 4.989 4.320 0.008 0.000 0.269 45 K C -1.693 174.979 176.600 0.119 0.000 0.949 45 K CA -0.832 55.525 56.287 0.116 0.000 0.849 45 K CB 2.469 35.037 32.500 0.114 0.000 1.411 45 K HN 0.444 nan 8.250 nan 0.000 0.432 46 M N 2.164 121.830 119.600 0.109 0.000 2.578 46 M HA 0.238 4.723 4.480 0.008 0.000 0.321 46 M C -0.758 175.599 176.300 0.095 0.000 1.182 46 M CA -0.640 54.719 55.300 0.099 0.000 0.965 46 M CB 1.813 34.447 32.600 0.056 0.000 1.694 46 M HN 0.866 nan 8.290 nan 0.000 0.461 47 D N 0.020 120.487 120.400 0.113 0.000 2.469 47 D HA 0.071 4.716 4.640 0.008 0.000 0.278 47 D C 0.558 176.894 176.300 0.060 0.000 1.231 47 D CA -0.333 53.728 54.000 0.102 0.000 1.075 47 D CB 0.305 41.195 40.800 0.150 0.000 1.121 47 D HN 0.514 nan 8.370 nan 0.000 0.571 48 E N -1.035 119.200 120.200 0.058 0.000 2.274 48 E HA -0.147 4.208 4.350 0.008 0.000 0.194 48 E C 1.700 178.296 176.600 -0.007 0.000 0.996 48 E CA 0.657 57.073 56.400 0.026 0.000 0.840 48 E CB 0.117 29.837 29.700 0.033 0.000 0.772 48 E HN 0.465 nan 8.360 nan 0.000 0.491 49 Q N -1.108 118.698 119.800 0.010 0.000 2.245 49 Q HA 0.023 4.367 4.340 0.008 0.000 0.201 49 Q C 1.158 176.930 176.000 -0.380 0.000 0.955 49 Q CA 0.846 56.596 55.803 -0.088 0.000 0.870 49 Q CB 0.392 29.220 28.738 0.150 0.000 0.945 49 Q HN 0.320 nan 8.270 nan 0.000 0.461 50 G N 0.023 108.638 108.800 -0.309 0.000 2.141 50 G HA2 -0.172 3.793 3.960 0.008 0.000 0.164 50 G HA3 -0.172 3.793 3.960 0.008 0.000 0.164 50 G C -0.860 173.792 174.900 -0.412 0.000 1.009 50 G CA -0.622 44.273 45.100 -0.341 0.000 0.677 50 G HN 0.216 nan 8.290 nan 0.000 0.508 51 W N -0.412 120.906 121.300 0.031 0.000 2.417 51 W HA 0.737 5.385 4.660 -0.019 0.000 0.317 51 W C 0.357 176.892 176.519 0.027 0.000 1.121 51 W CA -1.314 56.044 57.345 0.022 0.000 1.208 51 W CB 1.101 30.573 29.460 0.020 0.000 1.253 51 W HN 0.144 nan 8.180 nan 0.000 0.533 52 L N 5.486 126.876 121.223 0.278 0.000 2.350 52 L HA 0.605 4.950 4.340 0.008 0.000 0.275 52 L C 0.092 177.065 176.870 0.172 0.000 1.099 52 L CA -0.548 54.401 54.840 0.182 0.000 0.808 52 L CB 0.510 42.654 42.059 0.142 0.000 1.149 52 L HN 0.517 nan 8.230 nan 0.000 0.442 53 M N 2.667 122.356 119.600 0.149 0.000 2.562 53 M HA 0.531 5.016 4.480 0.008 0.000 0.281 53 M C -2.857 173.508 176.300 0.108 0.000 1.195 53 M CA -1.764 53.608 55.300 0.120 0.000 0.888 53 M CB 1.544 34.207 32.600 0.105 0.000 1.731 53 M HN 0.142 nan 8.290 nan 0.000 0.493 54 P HA 0.163 nan 4.420 nan 0.000 0.268 54 P C -0.879 176.464 177.300 0.071 0.000 1.205 54 P CA 0.329 63.474 63.100 0.075 0.000 0.771 54 P CB 0.765 32.499 31.700 0.057 0.000 0.858 55 D N 1.224 121.668 120.400 0.073 0.000 3.012 55 D HA 0.061 4.706 4.640 0.008 0.000 0.284 55 D C -0.191 176.154 176.300 0.074 0.000 1.259 55 D CA 1.230 55.278 54.000 0.080 0.000 1.036 55 D CB 0.355 41.216 40.800 0.101 0.000 1.167 55 D HN 0.218 nan 8.370 nan 0.000 0.429 56 T N -0.311 114.293 114.554 0.083 0.000 2.893 56 T HA 0.611 4.966 4.350 0.008 0.000 0.291 56 T C -0.889 173.856 174.700 0.075 0.000 1.028 56 T CA -0.557 61.590 62.100 0.080 0.000 0.995 56 T CB 2.017 70.944 68.868 0.099 0.000 1.051 56 T HN -0.110 nan 8.240 nan 0.000 0.470 57 T N 3.120 117.710 114.554 0.060 0.000 2.809 57 T HA 0.610 4.965 4.350 0.008 0.000 0.284 57 T C -0.553 174.178 174.700 0.052 0.000 0.992 57 T CA -0.554 61.577 62.100 0.051 0.000 0.957 57 T CB 0.500 69.380 68.868 0.021 0.000 0.942 57 T HN 0.303 nan 8.240 nan 0.000 0.439 58 L N 3.120 124.391 121.223 0.080 0.000 2.334 58 L HA 0.614 4.959 4.340 0.008 0.000 0.273 58 L C -0.163 176.750 176.870 0.073 0.000 1.013 58 L CA -0.941 53.940 54.840 0.068 0.000 0.816 58 L CB 1.772 43.945 42.059 0.190 0.000 1.278 58 L HN 0.649 nan 8.230 nan 0.000 0.431 59 H N 2.656 121.551 119.070 -0.291 0.000 3.026 59 H HA 0.470 5.031 4.556 0.008 0.000 0.352 59 H C -2.014 172.951 175.328 -0.605 0.000 1.090 59 H CA -0.455 55.419 56.048 -0.291 0.000 1.268 59 H CB 1.829 31.455 29.762 -0.226 0.000 1.816 59 H HN 0.415 nan 8.280 nan 0.000 0.518 60 F N 2.389 122.011 119.950 -0.547 0.000 2.591 60 F HA 0.260 4.791 4.527 0.008 0.000 0.309 60 F C -0.388 175.047 175.800 -0.608 0.000 1.098 60 F CA -0.735 56.989 58.000 -0.459 0.000 0.937 60 F CB 1.757 40.649 39.000 -0.180 0.000 1.250 60 F HN 0.570 nan 8.300 nan 0.000 0.447 61 H N 0.957 119.977 119.070 -0.083 0.000 2.487 61 H HA 0.672 5.233 4.556 0.009 0.000 0.333 61 H C -0.794 174.557 175.328 0.038 0.000 1.114 61 H CA -0.685 55.343 56.048 -0.034 0.000 1.310 61 H CB 1.432 31.173 29.762 -0.036 0.000 1.462 61 H HN 0.280 nan 8.280 nan 0.000 0.516 62 V N 2.909 122.903 119.914 0.134 0.000 2.495 62 V HA 0.140 4.265 4.120 0.008 0.000 0.298 62 V C 0.075 176.219 176.094 0.082 0.000 1.031 62 V CA -0.981 61.372 62.300 0.088 0.000 0.871 62 V CB 1.597 33.456 31.823 0.060 0.000 0.988 62 V HN 0.813 nan 8.190 nan 0.000 0.432 63 E N 5.316 125.557 120.200 0.070 0.000 2.366 63 E HA 0.187 4.542 4.350 0.008 0.000 0.266 63 E C -2.382 174.255 176.600 0.063 0.000 1.015 63 E CA -1.480 54.953 56.400 0.054 0.000 0.906 63 E CB 0.480 30.208 29.700 0.046 0.000 0.979 63 E HN 0.455 nan 8.360 nan 0.000 0.443 64 P HA -0.123 nan 4.420 nan 0.000 0.264 64 P C -0.536 176.762 177.300 -0.004 0.000 1.183 64 P CA 0.278 63.368 63.100 -0.016 0.000 0.763 64 P CB 0.149 31.793 31.700 -0.093 0.000 0.807 65 F N 1.678 121.639 119.950 0.019 0.000 2.444 65 F HA 0.280 4.812 4.527 0.008 0.000 0.331 65 F C 0.068 175.872 175.800 0.008 0.000 1.167 65 F CA -1.303 56.704 58.000 0.011 0.000 1.262 65 F CB -0.316 38.689 39.000 0.009 0.000 1.196 65 F HN -0.012 nan 8.300 nan 0.000 0.583 66 V N 3.587 123.606 119.914 0.175 0.000 2.555 66 V HA 0.216 4.341 4.120 0.008 0.000 0.299 66 V C 1.203 177.305 176.094 0.013 0.000 1.012 66 V CA 1.438 63.778 62.300 0.065 0.000 1.180 66 V CB -0.301 31.581 31.823 0.099 0.000 0.887 66 V HN 1.385 nan 8.190 nan 0.000 0.476 67 G N 3.718 112.451 108.800 -0.113 0.000 2.148 67 G HA2 -0.116 3.849 3.960 0.008 0.000 0.254 67 G HA3 -0.116 3.849 3.960 0.008 0.000 0.254 67 G C 0.427 175.161 174.900 -0.277 0.000 0.981 67 G CA 0.214 45.245 45.100 -0.115 0.000 0.670 67 G HN 1.576 nan 8.290 nan 0.000 0.528 68 A N -0.433 121.967 122.820 -0.701 0.000 2.448 68 A HA 0.537 4.861 4.320 0.008 0.000 0.239 68 A C 0.626 177.984 177.584 -0.377 0.000 1.080 68 A CA 0.550 51.982 52.037 -1.008 0.000 0.779 68 A CB 0.264 18.357 19.000 -1.511 0.000 1.026 68 A HN 0.620 nan 8.150 nan 0.000 0.499 69 N N 0.178 118.752 118.700 -0.211 0.000 2.518 69 N HA 0.413 5.158 4.740 0.008 0.000 0.283 69 N C -1.218 174.252 175.510 -0.067 0.000 1.119 69 N CA -0.268 52.733 53.050 -0.082 0.000 0.983 69 N CB 0.628 39.112 38.487 -0.004 0.000 1.139 69 N HN 0.354 nan 8.380 nan 0.000 0.465 70 L N 3.607 124.801 121.223 -0.048 0.000 2.388 70 L HA 0.307 4.652 4.340 0.008 0.000 0.267 70 L C -0.363 176.498 176.870 -0.014 0.000 0.995 70 L CA -0.643 54.178 54.840 -0.033 0.000 0.864 70 L CB 1.115 43.150 42.059 -0.040 0.000 1.216 70 L HN 0.448 nan 8.230 nan 0.000 0.430 71 Q N 4.243 124.038 119.800 -0.009 0.000 2.281 71 Q HA 0.159 4.504 4.340 0.008 0.000 0.267 71 Q C -1.448 174.551 176.000 -0.003 0.000 1.053 71 Q CA -1.562 54.238 55.803 -0.005 0.000 0.905 71 Q CB 1.091 29.819 28.738 -0.018 0.000 1.195 71 Q HN 0.307 nan 8.270 nan 0.000 0.398 72 P HA -0.208 nan 4.420 nan 0.000 0.216 72 P C 1.136 178.453 177.300 0.027 0.000 1.150 72 P CA 1.055 64.164 63.100 0.015 0.000 0.843 72 P CB 0.397 32.108 31.700 0.018 0.000 0.787 73 E N -0.103 120.115 120.200 0.030 0.000 2.110 73 E HA -0.170 4.185 4.350 0.008 0.000 0.193 73 E C 1.853 178.486 176.600 0.054 0.000 0.988 73 E CA 1.461 57.891 56.400 0.049 0.000 0.804 73 E CB -0.456 29.276 29.700 0.053 0.000 0.745 73 E HN 0.083 nan 8.360 nan 0.000 0.458 74 A N 1.200 124.014 122.820 -0.011 0.000 1.898 74 A HA -0.085 4.240 4.320 0.008 0.000 0.216 74 A C 2.432 180.059 177.584 0.071 0.000 1.181 74 A CA 0.947 52.964 52.037 -0.033 0.000 0.620 74 A CB -0.599 18.313 19.000 -0.148 0.000 0.819 74 A HN 0.283 nan 8.150 nan 0.000 0.442 75 L N -0.801 120.448 121.223 0.043 0.000 2.083 75 L HA -0.184 4.161 4.340 0.008 0.000 0.209 75 L C 3.074 179.980 176.870 0.060 0.000 1.083 75 L CA 1.059 55.927 54.840 0.046 0.000 0.752 75 L CB -0.682 41.391 42.059 0.022 0.000 0.899 75 L HN 0.457 nan 8.230 nan 0.000 0.433 76 A N -0.052 122.810 122.820 0.070 0.000 1.933 76 A HA -0.258 4.067 4.320 0.008 0.000 0.218 76 A C 2.161 179.798 177.584 0.088 0.000 1.175 76 A CA 1.430 53.507 52.037 0.066 0.000 0.628 76 A CB -0.713 18.328 19.000 0.070 0.000 0.814 76 A HN 0.392 nan 8.150 nan 0.000 0.444 77 F N 2.432 122.377 119.950 -0.009 0.000 2.084 77 F HA -0.198 4.333 4.527 0.007 0.000 0.296 77 F C 1.983 177.781 175.800 -0.004 0.000 1.111 77 F CA 2.104 60.101 58.000 -0.004 0.000 1.224 77 F CB -0.181 38.812 39.000 -0.011 0.000 0.991 77 F HN 0.450 nan 8.300 nan 0.000 0.471 78 N N -0.177 118.604 118.700 0.135 0.000 2.353 78 N HA 0.120 4.865 4.740 0.008 0.000 0.185 78 N C 1.283 176.786 175.510 -0.012 0.000 1.098 78 N CA 0.847 53.915 53.050 0.030 0.000 0.872 78 N CB -0.423 38.155 38.487 0.152 0.000 0.970 78 N HN 0.368 nan 8.380 nan 0.000 0.467 79 G N 0.323 109.120 108.800 -0.004 0.000 2.249 79 G HA2 -0.275 3.690 3.960 0.008 0.000 0.273 79 G HA3 -0.275 3.690 3.960 0.008 0.000 0.273 79 G C -0.356 174.548 174.900 0.007 0.000 1.036 79 G CA 0.375 45.468 45.100 -0.011 0.000 0.824 79 G HN 0.447 nan 8.290 nan 0.000 0.504 80 I N 0.230 120.816 120.570 0.026 0.000 2.353 80 I HA 0.311 4.486 4.170 0.008 0.000 0.293 80 I C -0.236 175.891 176.117 0.018 0.000 0.992 80 I CA -0.726 60.593 61.300 0.033 0.000 1.268 80 I CB 1.563 39.597 38.000 0.057 0.000 1.387 80 I HN 0.055 nan 8.210 nan 0.000 0.478 81 D N 8.625 129.030 120.400 0.008 0.000 2.454 81 D HA 0.282 4.927 4.640 0.008 0.000 0.225 81 D C -1.857 174.441 176.300 -0.003 0.000 1.081 81 D CA -2.359 51.640 54.000 -0.001 0.000 0.864 81 D CB 1.537 42.332 40.800 -0.009 0.000 1.040 81 D HN 0.142 nan 8.370 nan 0.000 0.517 82 P HA -0.035 nan 4.420 nan 0.000 0.228 82 P C 0.319 177.614 177.300 -0.009 0.000 1.151 82 P CA 0.626 63.725 63.100 -0.001 0.000 0.770 82 P CB 0.337 32.032 31.700 -0.009 0.000 0.786 83 N N -1.281 117.411 118.700 -0.012 0.000 2.236 83 N HA -0.010 4.735 4.740 0.008 0.000 0.196 83 N C 0.041 175.541 175.510 -0.017 0.000 1.114 83 N CA 0.206 53.247 53.050 -0.015 0.000 0.859 83 N CB -0.412 38.066 38.487 -0.015 0.000 0.982 83 N HN 0.092 nan 8.380 nan 0.000 0.493 84 D N 2.047 122.435 120.400 -0.021 0.000 2.346 84 D HA 0.062 4.707 4.640 0.008 0.000 0.260 84 D C -1.348 174.933 176.300 -0.033 0.000 1.252 84 D CA -1.784 52.199 54.000 -0.028 0.000 0.895 84 D CB 1.244 42.022 40.800 -0.036 0.000 1.097 84 D HN 0.092 nan 8.370 nan 0.000 0.489 85 P HA -0.061 nan 4.420 nan 0.000 0.230 85 P C 0.071 177.352 177.300 -0.032 0.000 1.158 85 P CA 0.644 63.730 63.100 -0.024 0.000 0.769 85 P CB 0.483 32.173 31.700 -0.018 0.000 0.807 86 D N -0.340 120.034 120.400 -0.043 0.000 2.349 86 D HA 0.025 4.670 4.640 0.008 0.000 0.214 86 D C 0.986 177.232 176.300 -0.090 0.000 1.063 86 D CA 0.099 54.068 54.000 -0.052 0.000 0.847 86 D CB 0.114 40.889 40.800 -0.043 0.000 0.933 86 D HN 0.408 nan 8.370 nan 0.000 0.513 87 R N 0.267 120.696 120.500 -0.118 0.000 2.298 87 R HA 0.426 4.771 4.340 0.008 0.000 0.310 87 R C 0.806 177.008 176.300 -0.162 0.000 1.068 87 R CA -0.390 55.571 56.100 -0.232 0.000 0.957 87 R CB 0.439 30.592 30.300 -0.245 0.000 1.003 87 R HN -0.236 nan 8.270 nan 0.000 0.454 88 G N 2.743 111.438 108.800 -0.175 0.000 3.325 88 G HA2 0.184 4.149 3.960 0.008 0.000 0.242 88 G HA3 0.184 4.149 3.960 0.008 0.000 0.242 88 G C 0.441 175.386 174.900 0.074 0.000 1.120 88 G CA -0.162 44.930 45.100 -0.014 0.000 1.778 88 G HN 0.900 nan 8.290 nan 0.000 0.610 89 A N -0.132 122.719 122.820 0.052 0.000 2.520 89 A HA 0.519 4.844 4.320 0.008 0.000 0.235 89 A C 0.576 178.220 177.584 0.101 0.000 1.065 89 A CA 0.413 52.515 52.037 0.108 0.000 0.764 89 A CB 0.481 19.522 19.000 0.068 0.000 1.002 89 A HN 1.300 nan 8.150 nan 0.000 0.502 90 V N 0.083 120.065 119.914 0.113 0.000 3.102 90 V HA 0.839 4.964 4.120 0.008 0.000 0.312 90 V C 0.285 176.404 176.094 0.043 0.000 1.135 90 V CA -0.269 62.077 62.300 0.077 0.000 1.022 90 V CB 1.175 33.052 31.823 0.090 0.000 1.056 90 V HN 1.522 nan 8.190 nan 0.000 0.436 91 S N 0.236 115.955 115.700 0.032 0.000 2.576 91 S HA 0.160 4.635 4.470 0.008 0.000 0.272 91 S C 0.788 175.394 174.600 0.010 0.000 1.352 91 S CA 0.591 58.815 58.200 0.039 0.000 1.021 91 S CB 0.315 63.547 63.200 0.053 0.000 0.887 91 S HN 0.874 nan 8.310 nan 0.000 0.542 92 E N 0.379 120.595 120.200 0.027 0.000 2.118 92 E HA -0.201 4.154 4.350 0.008 0.000 0.195 92 E C 1.581 178.133 176.600 -0.080 0.000 0.992 92 E CA 1.624 58.007 56.400 -0.028 0.000 0.804 92 E CB -0.346 29.357 29.700 0.005 0.000 0.741 92 E HN 0.857 nan 8.360 nan 0.000 0.458 93 Y N 1.835 122.066 120.300 -0.115 0.000 2.097 93 Y HA -0.299 4.257 4.550 0.009 0.000 0.282 93 Y C 2.416 178.220 175.900 -0.160 0.000 1.152 93 Y CA 2.211 60.237 58.100 -0.123 0.000 1.136 93 Y CB -0.031 38.375 38.460 -0.092 0.000 0.975 93 Y HN -0.002 nan 8.280 nan 0.000 0.498 94 E N 0.045 120.297 120.200 0.086 0.000 2.058 94 E HA -0.249 4.106 4.350 0.008 0.000 0.194 94 E C 2.266 178.642 176.600 -0.374 0.000 0.997 94 E CA 1.287 57.659 56.400 -0.048 0.000 0.801 94 E CB -0.397 29.296 29.700 -0.013 0.000 0.746 94 E HN 0.569 nan 8.360 nan 0.000 0.450 95 A N 1.031 123.531 122.820 -0.533 0.000 1.858 95 A HA -0.154 4.171 4.320 0.008 0.000 0.216 95 A C 2.258 179.390 177.584 -0.755 0.000 1.190 95 A CA 1.347 52.779 52.037 -1.009 0.000 0.617 95 A CB -0.774 17.825 19.000 -0.669 0.000 0.827 95 A HN 0.338 nan 8.150 nan 0.000 0.443 96 L N -1.355 119.502 121.223 -0.611 0.000 2.093 96 L HA -0.187 4.158 4.340 0.008 0.000 0.208 96 L C 2.723 179.040 176.870 -0.921 0.000 1.085 96 L CA 1.487 55.811 54.840 -0.860 0.000 0.755 96 L CB -0.747 40.736 42.059 -0.960 0.000 0.904 96 L HN 0.633 nan 8.230 nan 0.000 0.435 97 H N 0.468 119.091 119.070 -0.744 0.000 2.319 97 H HA -0.190 4.371 4.556 0.009 0.000 0.299 97 H C 2.051 177.226 175.328 -0.255 0.000 1.092 97 H CA 1.741 57.478 56.048 -0.517 0.000 1.302 97 H CB 0.353 29.750 29.762 -0.608 0.000 1.373 97 H HN 0.270 nan 8.280 nan 0.000 0.497 98 E N 0.689 120.791 120.200 -0.163 0.000 2.072 98 E HA -0.099 4.256 4.350 0.008 0.000 0.191 98 E C 2.702 179.304 176.600 0.002 0.000 0.985 98 E CA 0.651 57.027 56.400 -0.041 0.000 0.801 98 E CB -0.161 29.559 29.700 0.033 0.000 0.750 98 E HN 0.574 nan 8.360 nan 0.000 0.452 99 I N 0.284 120.824 120.570 -0.051 0.000 2.142 99 I HA -0.275 3.900 4.170 0.008 0.000 0.240 99 I C 2.390 178.663 176.117 0.261 0.000 1.078 99 I CA 1.219 62.592 61.300 0.122 0.000 1.343 99 I CB -0.483 37.568 38.000 0.084 0.000 1.046 99 I HN 0.055 nan 8.210 nan 0.000 0.405 100 F N 0.950 120.899 119.950 -0.001 0.000 2.161 100 F HA -0.284 4.247 4.527 0.008 0.000 0.300 100 F C 2.689 178.432 175.800 -0.094 0.000 1.089 100 F CA 0.960 58.948 58.000 -0.020 0.000 1.282 100 F CB -0.276 38.675 39.000 -0.081 0.000 1.010 100 F HN 0.068 nan 8.300 nan 0.000 0.485 101 K N 0.646 121.064 120.400 0.030 0.000 2.103 101 K HA -0.107 4.218 4.320 0.008 0.000 0.204 101 K C 1.812 178.419 176.600 0.011 0.000 1.052 101 K CA 0.872 57.129 56.287 -0.050 0.000 0.945 101 K CB -0.106 32.314 32.500 -0.133 0.000 0.722 101 K HN 0.015 nan 8.250 nan 0.000 0.443 102 V N 0.340 120.294 119.914 0.067 0.000 2.358 102 V HA -0.192 3.933 4.120 0.008 0.000 0.246 102 V C 2.152 178.289 176.094 0.072 0.000 1.047 102 V CA 1.355 63.705 62.300 0.085 0.000 1.035 102 V CB 0.024 31.927 31.823 0.134 0.000 0.658 102 V HN 0.148 nan 8.190 nan 0.000 0.452 103 V N -0.298 119.675 119.914 0.100 0.000 2.358 103 V HA -0.221 3.904 4.120 0.008 0.000 0.246 103 V C 2.574 178.583 176.094 -0.141 0.000 1.047 103 V CA 1.862 64.194 62.300 0.054 0.000 1.035 103 V CB -0.757 31.105 31.823 0.065 0.000 0.658 103 V HN 0.444 nan 8.190 nan 0.000 0.452 104 R N 0.078 120.510 120.500 -0.113 0.000 2.091 104 R HA -0.225 4.120 4.340 0.008 0.000 0.238 104 R C 2.465 178.661 176.300 -0.173 0.000 1.136 104 R CA 1.961 57.966 56.100 -0.157 0.000 0.959 104 R CB -0.341 29.895 30.300 -0.107 0.000 0.856 104 R HN 0.482 nan 8.270 nan 0.000 0.437 105 K N -0.053 120.276 120.400 -0.118 0.000 2.057 105 K HA -0.113 4.212 4.320 0.008 0.000 0.207 105 K C 2.066 178.567 176.600 -0.165 0.000 1.049 105 K CA 1.650 57.876 56.287 -0.101 0.000 0.931 105 K CB -0.294 32.183 32.500 -0.038 0.000 0.714 105 K HN 0.235 nan 8.250 nan 0.000 0.440 106 G N 1.557 110.222 108.800 -0.225 0.000 2.418 106 G HA2 -0.228 3.737 3.960 0.008 0.000 0.217 106 G HA3 -0.228 3.737 3.960 0.008 0.000 0.217 106 G C 1.520 175.922 174.900 -0.831 0.000 1.158 106 G CA 1.006 45.873 45.100 -0.390 0.000 0.771 106 G HN 0.276 nan 8.290 nan 0.000 0.545 107 I N 0.181 120.205 120.570 -0.910 0.000 2.127 107 I HA -0.176 3.999 4.170 0.008 0.000 0.241 107 I C 2.845 178.766 176.117 -0.327 0.000 1.075 107 I CA 1.440 62.334 61.300 -0.676 0.000 1.334 107 I CB -0.175 37.567 38.000 -0.431 0.000 1.040 107 I HN 0.045 nan 8.210 nan 0.000 0.405 108 K N 1.074 121.334 120.400 -0.234 0.000 2.032 108 K HA -0.137 4.188 4.320 0.008 0.000 0.209 108 K C 2.175 178.714 176.600 -0.102 0.000 1.048 108 K CA 1.694 57.899 56.287 -0.136 0.000 0.927 108 K CB -0.631 31.807 32.500 -0.103 0.000 0.712 108 K HN 0.344 nan 8.250 nan 0.000 0.441 109 A N 0.508 123.265 122.820 -0.105 0.000 1.908 109 A HA -0.199 4.126 4.320 0.008 0.000 0.218 109 A C 2.089 179.659 177.584 -0.024 0.000 1.181 109 A CA 2.416 54.423 52.037 -0.050 0.000 0.627 109 A CB -0.764 18.217 19.000 -0.032 0.000 0.818 109 A HN 0.418 nan 8.150 nan 0.000 0.445 110 S N -2.428 113.252 115.700 -0.034 0.000 2.548 110 S HA 0.399 4.874 4.470 0.008 0.000 0.215 110 S C 1.318 175.935 174.600 0.027 0.000 0.976 110 S CA 1.028 59.251 58.200 0.038 0.000 0.908 110 S CB -0.091 63.195 63.200 0.143 0.000 0.781 110 S HN 1.987 nan 8.310 nan 0.000 0.519 111 G N 0.433 109.222 108.800 -0.019 0.000 2.137 111 G HA2 -0.250 3.715 3.960 0.008 0.000 0.237 111 G HA3 -0.250 3.715 3.960 0.008 0.000 0.237 111 G C 0.250 175.145 174.900 -0.008 0.000 1.002 111 G CA -0.106 44.986 45.100 -0.015 0.000 0.702 111 G HN 0.617 nan 8.290 nan 0.000 0.515 112 c N -0.325 118.265 118.600 -0.016 0.000 2.480 112 c HA 0.563 5.138 4.570 0.008 0.000 0.344 112 c C 1.683 175.734 174.090 -0.065 0.000 1.380 112 c CA 0.466 56.797 56.329 0.002 0.000 2.386 112 c CB 1.001 43.563 42.510 0.086 0.000 2.210 112 c HN 0.815 nan 8.230 nan 0.000 0.640 113 N N -0.264 118.383 118.700 -0.089 0.000 2.159 113 N HA 0.180 4.925 4.740 0.008 0.000 0.217 113 N C -0.103 175.308 175.510 -0.165 0.000 1.223 113 N CA -0.364 52.608 53.050 -0.130 0.000 0.896 113 N CB 0.355 38.759 38.487 -0.138 0.000 1.064 113 N HN 0.797 nan 8.380 nan 0.000 0.518 114 R N -1.383 119.025 120.500 -0.154 0.000 2.993 114 R HA 0.610 4.955 4.340 0.008 0.000 0.288 114 R C -2.067 174.202 176.300 -0.051 0.000 0.982 114 R CA -0.638 55.369 56.100 -0.154 0.000 0.832 114 R CB -0.093 30.088 30.300 -0.198 0.000 1.340 114 R HN -0.040 nan 8.270 nan 0.000 0.516 115 A N 1.244 123.996 122.820 -0.114 0.000 2.337 115 A HA 0.809 5.134 4.320 0.008 0.000 0.331 115 A C -0.867 176.697 177.584 -0.034 0.000 1.137 115 A CA -0.912 51.029 52.037 -0.160 0.000 0.807 115 A CB 1.305 19.880 19.000 -0.709 0.000 1.250 115 A HN 0.632 nan 8.150 nan 0.000 0.468 116 I N 1.840 122.372 120.570 -0.063 0.000 2.533 116 I HA 0.406 4.581 4.170 0.008 0.000 0.290 116 I C -0.309 175.731 176.117 -0.128 0.000 1.056 116 I CA -0.897 60.271 61.300 -0.221 0.000 1.057 116 I CB 1.659 39.065 38.000 -0.989 0.000 1.240 116 I HN 0.869 nan 8.210 nan 0.000 0.423 117 M N 8.019 127.666 119.600 0.079 0.000 2.188 117 M HA 0.320 4.805 4.480 0.008 0.000 0.354 117 M C -1.528 174.687 176.300 -0.141 0.000 1.342 117 M CA -0.162 55.202 55.300 0.105 0.000 1.117 117 M CB 0.725 33.395 32.600 0.117 0.000 1.670 117 M HN 0.369 nan 8.290 nan 0.000 0.466 118 V N 5.727 125.545 119.914 -0.160 0.000 2.370 118 V HA 0.849 4.974 4.120 0.008 0.000 0.279 118 V C 0.003 176.035 176.094 -0.103 0.000 1.029 118 V CA -0.361 61.788 62.300 -0.252 0.000 0.870 118 V CB 0.497 31.969 31.823 -0.586 0.000 0.984 118 V HN 0.983 nan 8.190 nan 0.000 0.451 119 A N 3.360 126.159 122.820 -0.035 0.000 2.612 119 A HA 0.677 5.002 4.320 0.008 0.000 0.293 119 A C -1.411 176.230 177.584 0.095 0.000 1.075 119 A CA -0.719 51.351 52.037 0.054 0.000 0.680 119 A CB 1.211 20.261 19.000 0.082 0.000 1.279 119 A HN 0.883 nan 8.150 nan 0.000 0.411 120 H N 1.945 121.041 119.070 0.044 0.000 2.668 120 H HA 0.419 4.978 4.556 0.006 0.000 0.303 120 H C 0.090 175.444 175.328 0.043 0.000 1.074 120 H CA 0.670 56.740 56.048 0.036 0.000 1.406 120 H CB 0.207 29.986 29.762 0.028 0.000 1.442 120 H HN 0.615 nan 8.280 nan 0.000 0.482 121 N N 3.246 121.800 118.700 -0.244 0.000 2.671 121 N HA -0.211 4.534 4.740 0.008 0.000 0.261 121 N C 0.798 176.343 175.510 0.059 0.000 1.053 121 N CA 0.742 53.738 53.050 -0.090 0.000 0.732 121 N CB -1.128 37.327 38.487 -0.055 0.000 0.887 121 N HN 0.786 nan 8.380 nan 0.000 0.546 122 A N 0.763 123.603 122.820 0.034 0.000 1.986 122 A HA -0.237 4.087 4.320 0.008 0.000 0.220 122 A C 2.080 179.748 177.584 0.140 0.000 1.171 122 A CA 1.815 53.899 52.037 0.077 0.000 0.640 122 A CB -0.332 18.669 19.000 0.002 0.000 0.811 122 A HN 0.712 nan 8.150 nan 0.000 0.451 123 N N -1.293 117.476 118.700 0.115 0.000 2.137 123 N HA -0.219 4.525 4.740 0.008 0.000 0.190 123 N C 1.672 177.330 175.510 0.246 0.000 1.017 123 N CA 1.710 54.848 53.050 0.147 0.000 0.859 123 N CB -0.267 38.280 38.487 0.100 0.000 1.002 123 N HN 0.508 nan 8.380 nan 0.000 0.428 124 F N 1.898 121.939 119.950 0.152 0.000 2.046 124 F HA -0.212 4.319 4.527 0.008 0.000 0.297 124 F C 1.685 177.675 175.800 0.316 0.000 1.123 124 F CA 2.241 60.388 58.000 0.246 0.000 1.199 124 F CB -0.408 38.712 39.000 0.200 0.000 0.972 124 F HN 0.074 nan 8.300 nan 0.000 0.474 125 D N -1.645 118.974 120.400 0.365 0.000 2.144 125 D HA -0.201 4.444 4.640 0.008 0.000 0.200 125 D C 2.207 178.582 176.300 0.126 0.000 0.978 125 D CA 1.383 55.510 54.000 0.212 0.000 0.833 125 D CB -0.501 40.423 40.800 0.207 0.000 0.961 125 D HN 0.421 nan 8.370 nan 0.000 0.470 126 H N 0.703 119.797 119.070 0.040 0.000 2.321 126 H HA -0.111 4.451 4.556 0.009 0.000 0.300 126 H C 1.986 177.299 175.328 -0.024 0.000 1.087 126 H CA 1.879 57.913 56.048 -0.023 0.000 1.319 126 H CB 0.140 29.896 29.762 -0.011 0.000 1.379 126 H HN 0.205 nan 8.280 nan 0.000 0.501 127 S N -0.190 115.547 115.700 0.061 0.000 2.399 127 S HA -0.135 4.340 4.470 0.008 0.000 0.231 127 S C 2.116 176.583 174.600 -0.222 0.000 1.022 127 S CA 1.031 59.181 58.200 -0.084 0.000 0.983 127 S CB -0.950 62.194 63.200 -0.094 0.000 0.803 127 S HN 0.290 nan 8.310 nan 0.000 0.480 128 F N 1.078 120.893 119.950 -0.224 0.000 2.206 128 F HA 0.263 4.795 4.527 0.008 0.000 0.298 128 F C 2.599 178.292 175.800 -0.178 0.000 1.090 128 F CA 1.225 59.096 58.000 -0.214 0.000 1.323 128 F CB -0.314 38.528 39.000 -0.262 0.000 1.028 128 F HN 0.205 nan 8.300 nan 0.000 0.492 129 M N -0.845 118.733 119.600 -0.037 0.000 2.200 129 M HA -0.183 4.302 4.480 0.008 0.000 0.265 129 M C 2.067 178.286 176.300 -0.135 0.000 1.066 129 M CA 1.267 56.501 55.300 -0.109 0.000 1.127 129 M CB 0.007 32.484 32.600 -0.203 0.000 1.379 129 M HN 0.052 nan 8.290 nan 0.000 0.420 130 M N -0.057 119.410 119.600 -0.222 0.000 2.099 130 M HA -0.103 4.381 4.480 0.008 0.000 0.262 130 M C 2.426 178.643 176.300 -0.138 0.000 1.067 130 M CA 1.793 56.981 55.300 -0.188 0.000 1.124 130 M CB -1.590 30.861 32.600 -0.248 0.000 1.353 130 M HN 0.393 nan 8.290 nan 0.000 0.410 131 A N 0.346 123.060 122.820 -0.177 0.000 1.908 131 A HA -0.034 4.291 4.320 0.008 0.000 0.218 131 A C 2.448 179.920 177.584 -0.186 0.000 1.181 131 A CA 2.289 54.205 52.037 -0.202 0.000 0.627 131 A CB -0.943 17.882 19.000 -0.291 0.000 0.818 131 A HN 0.483 nan 8.150 nan 0.000 0.445 132 A N -0.156 122.579 122.820 -0.141 0.000 1.877 132 A HA 0.173 4.498 4.320 0.008 0.000 0.216 132 A C 2.548 180.072 177.584 -0.101 0.000 1.186 132 A CA 2.165 54.130 52.037 -0.120 0.000 0.620 132 A CB -1.170 17.789 19.000 -0.068 0.000 0.822 132 A HN 1.128 nan 8.150 nan 0.000 0.443 133 A N -0.238 122.543 122.820 -0.066 0.000 1.917 133 A HA -0.240 4.085 4.320 0.008 0.000 0.219 133 A C 1.981 179.563 177.584 -0.004 0.000 1.182 133 A CA 2.343 54.381 52.037 0.002 0.000 0.633 133 A CB -0.586 18.499 19.000 0.142 0.000 0.819 133 A HN 0.613 nan 8.150 nan 0.000 0.448 134 E N -0.416 119.759 120.200 -0.042 0.000 2.051 134 E HA -0.190 4.165 4.350 0.008 0.000 0.192 134 E C 2.193 178.753 176.600 -0.066 0.000 0.991 134 E CA 1.550 57.920 56.400 -0.049 0.000 0.799 134 E CB -0.179 29.474 29.700 -0.077 0.000 0.748 134 E HN 0.543 nan 8.360 nan 0.000 0.449 135 R N -0.442 119.986 120.500 -0.120 0.000 2.080 135 R HA -0.049 4.296 4.340 0.008 0.000 0.236 135 R C 2.137 178.401 176.300 -0.061 0.000 1.137 135 R CA 1.569 57.580 56.100 -0.148 0.000 0.943 135 R CB -0.435 29.695 30.300 -0.284 0.000 0.846 135 R HN 0.252 nan 8.270 nan 0.000 0.431 136 A N -0.471 122.336 122.820 -0.022 0.000 2.239 136 A HA 0.023 4.348 4.320 0.008 0.000 0.209 136 A C 0.706 178.362 177.584 0.120 0.000 1.171 136 A CA 0.906 52.988 52.037 0.075 0.000 0.768 136 A CB -0.061 18.990 19.000 0.085 0.000 0.790 136 A HN 0.319 nan 8.150 nan 0.000 0.478 137 S N -1.903 113.832 115.700 0.057 0.000 3.682 137 S HA -0.124 4.351 4.470 0.008 0.000 0.354 137 S C -0.133 174.531 174.600 0.108 0.000 1.034 137 S CA 0.329 58.569 58.200 0.067 0.000 1.084 137 S CB -1.503 61.733 63.200 0.060 0.000 0.903 137 S HN 0.411 nan 8.310 nan 0.000 0.470 138 L N 1.520 122.802 121.223 0.098 0.000 2.367 138 L HA 0.415 4.760 4.340 0.008 0.000 0.275 138 L C 0.570 177.514 176.870 0.123 0.000 1.129 138 L CA 0.816 55.726 54.840 0.118 0.000 0.839 138 L CB 0.644 42.778 42.059 0.124 0.000 1.133 138 L HN 0.154 nan 8.230 nan 0.000 0.453 139 K N 3.175 123.646 120.400 0.118 0.000 2.106 139 K HA 0.620 4.944 4.320 0.008 0.000 0.246 139 K C 0.168 176.808 176.600 0.066 0.000 0.987 139 K CA -0.718 55.615 56.287 0.076 0.000 0.904 139 K CB 0.575 33.115 32.500 0.066 0.000 1.071 139 K HN 0.364 nan 8.250 nan 0.000 0.453 140 R N -0.612 119.890 120.500 0.003 0.000 3.776 140 R HA -0.196 4.149 4.340 0.008 0.000 0.312 140 R C -0.378 175.831 176.300 -0.152 0.000 1.181 140 R CA 0.164 56.235 56.100 -0.049 0.000 0.836 140 R CB -2.069 28.220 30.300 -0.019 0.000 1.324 140 R HN 0.691 nan 8.270 nan 0.000 0.501 141 N N 2.390 120.964 118.700 -0.209 0.000 2.429 141 N HA 0.007 4.752 4.740 0.008 0.000 0.271 141 N C -1.023 174.215 175.510 -0.453 0.000 1.272 141 N CA -1.286 51.402 53.050 -0.602 0.000 0.921 141 N CB 0.838 39.117 38.487 -0.346 0.000 1.128 141 N HN 0.102 nan 8.380 nan 0.000 0.481 142 P HA 0.041 nan 4.420 nan 0.000 0.241 142 P C -0.236 176.860 177.300 -0.339 0.000 1.191 142 P CA 0.263 63.134 63.100 -0.381 0.000 0.771 142 P CB 0.028 31.480 31.700 -0.413 0.000 0.929 143 F N 0.607 120.391 119.950 -0.277 0.000 2.412 143 F HA 0.186 4.717 4.527 0.007 0.000 0.348 143 F C 1.652 177.441 175.800 -0.018 0.000 1.102 143 F CA -0.542 57.399 58.000 -0.098 0.000 1.196 143 F CB 0.036 38.985 39.000 -0.085 0.000 1.144 143 F HN -0.035 nan 8.300 nan 0.000 0.541 144 H N 5.980 125.131 119.070 0.135 0.000 3.034 144 H HA 0.005 4.567 4.556 0.010 0.000 0.324 144 H C -1.600 173.785 175.328 0.094 0.000 1.015 144 H CA -1.167 54.906 56.048 0.041 0.000 1.429 144 H CB 1.322 31.094 29.762 0.017 0.000 1.429 144 H HN 0.336 nan 8.280 nan 0.000 0.585 145 P HA -0.076 nan 4.420 nan 0.000 0.229 145 P C 0.457 178.048 177.300 0.485 0.000 1.160 145 P CA 0.988 64.244 63.100 0.260 0.000 0.777 145 P CB 0.029 31.819 31.700 0.150 0.000 0.814 146 F N -3.322 116.879 119.950 0.417 0.000 2.975 146 F HA 0.652 5.183 4.527 0.008 0.000 0.366 146 F C 0.226 175.934 175.800 -0.153 0.000 1.071 146 F CA -1.070 56.993 58.000 0.104 0.000 1.102 146 F CB -0.435 38.637 39.000 0.119 0.000 1.176 146 F HN -0.199 nan 8.300 nan 0.000 0.545 147 A N 1.673 124.146 122.820 -0.580 0.000 2.306 147 A HA 0.818 5.143 4.320 0.008 0.000 0.314 147 A C 0.045 177.233 177.584 -0.659 0.000 1.164 147 A CA 0.276 51.855 52.037 -0.764 0.000 0.822 147 A CB 0.438 18.599 19.000 -1.399 0.000 1.130 147 A HN 0.503 nan 8.150 nan 0.000 0.496 148 T N -1.640 112.590 114.554 -0.540 0.000 2.843 148 T HA 0.642 4.997 4.350 0.008 0.000 0.302 148 T C -0.843 173.653 174.700 -0.340 0.000 1.232 148 T CA -0.504 61.310 62.100 -0.475 0.000 1.009 148 T CB 0.845 69.532 68.868 -0.301 0.000 1.254 148 T HN 0.357 nan 8.240 nan 0.000 0.504 149 F N 1.476 121.231 119.950 -0.325 0.000 2.303 149 F HA 0.330 4.868 4.527 0.018 0.000 0.368 149 F C 0.387 176.074 175.800 -0.189 0.000 1.105 149 F CA -1.048 56.785 58.000 -0.279 0.000 1.153 149 F CB 0.880 39.653 39.000 -0.377 0.000 1.362 149 F HN 0.655 nan 8.300 nan 0.000 0.511 150 D N 2.465 122.897 120.400 0.053 0.000 2.339 150 D HA 0.037 4.682 4.640 0.008 0.000 0.241 150 D C 1.294 177.595 176.300 0.001 0.000 1.183 150 D CA -0.206 53.788 54.000 -0.010 0.000 0.859 150 D CB 1.334 42.102 40.800 -0.053 0.000 1.067 150 D HN 0.552 nan 8.370 nan 0.000 0.484 151 T N 1.249 115.827 114.554 0.039 0.000 2.962 151 T HA -0.087 4.268 4.350 0.008 0.000 0.270 151 T C 1.850 176.567 174.700 0.028 0.000 1.088 151 T CA 0.698 62.872 62.100 0.123 0.000 1.127 151 T CB -0.164 68.866 68.868 0.270 0.000 0.883 151 T HN 0.335 nan 8.240 nan 0.000 0.493 152 A N 1.835 124.506 122.820 -0.248 0.000 1.902 152 A HA 0.332 4.657 4.320 0.008 0.000 0.217 152 A C 2.798 180.307 177.584 -0.126 0.000 1.181 152 A CA 1.735 53.568 52.037 -0.339 0.000 0.623 152 A CB -1.347 17.306 19.000 -0.578 0.000 0.818 152 A HN 0.709 nan 8.150 nan 0.000 0.443 153 A N -0.263 122.493 122.820 -0.106 0.000 1.872 153 A HA 0.047 4.372 4.320 0.008 0.000 0.214 153 A C 2.149 179.695 177.584 -0.064 0.000 1.187 153 A CA 1.331 53.324 52.037 -0.074 0.000 0.614 153 A CB -0.642 18.317 19.000 -0.068 0.000 0.826 153 A HN 0.448 nan 8.150 nan 0.000 0.442 154 L N -0.607 120.585 121.223 -0.052 0.000 2.079 154 L HA -0.221 4.124 4.340 0.008 0.000 0.210 154 L C 2.995 179.834 176.870 -0.051 0.000 1.081 154 L CA 1.175 55.975 54.840 -0.067 0.000 0.752 154 L CB -0.518 41.519 42.059 -0.037 0.000 0.896 154 L HN 0.442 nan 8.230 nan 0.000 0.433 155 A N 0.091 122.906 122.820 -0.008 0.000 2.014 155 A HA -0.017 4.307 4.320 0.008 0.000 0.218 155 A C 2.393 179.968 177.584 -0.014 0.000 1.163 155 A CA 1.286 53.327 52.037 0.006 0.000 0.652 155 A CB -0.949 18.088 19.000 0.061 0.000 0.808 155 A HN 0.431 nan 8.150 nan 0.000 0.449 156 G N -0.003 108.781 108.800 -0.028 0.000 2.418 156 G HA2 -0.122 3.843 3.960 0.008 0.000 0.217 156 G HA3 -0.122 3.843 3.960 0.008 0.000 0.217 156 G C 1.477 176.350 174.900 -0.044 0.000 1.158 156 G CA 1.234 46.314 45.100 -0.034 0.000 0.771 156 G HN 0.491 nan 8.290 nan 0.000 0.545 157 L N 1.025 122.209 121.223 -0.065 0.000 2.023 157 L HA 0.319 4.664 4.340 0.008 0.000 0.205 157 L C 2.937 179.761 176.870 -0.077 0.000 1.073 157 L CA 2.276 57.064 54.840 -0.086 0.000 0.745 157 L CB -0.618 41.359 42.059 -0.136 0.000 0.900 157 L HN 0.185 nan 8.230 nan 0.000 0.435 158 A N -1.183 121.593 122.820 -0.073 0.000 1.970 158 A HA 0.096 4.421 4.320 0.008 0.000 0.216 158 A C 1.930 179.504 177.584 -0.018 0.000 1.170 158 A CA 1.603 53.610 52.037 -0.049 0.000 0.645 158 A CB -0.357 18.612 19.000 -0.052 0.000 0.816 158 A HN 0.482 nan 8.150 nan 0.000 0.447 159 L N -2.381 118.832 121.223 -0.016 0.000 3.086 159 L HA 0.336 4.680 4.340 0.008 0.000 0.274 159 L C 1.434 178.299 176.870 -0.008 0.000 1.184 159 L CA 0.380 55.216 54.840 -0.007 0.000 1.002 159 L CB 0.411 42.468 42.059 -0.004 0.000 1.383 159 L HN 0.452 nan 8.230 nan 0.000 0.582 160 G N 0.441 109.232 108.800 -0.014 0.000 2.168 160 G HA2 -0.239 3.726 3.960 0.008 0.000 0.257 160 G HA3 -0.239 3.726 3.960 0.008 0.000 0.257 160 G C 0.157 175.051 174.900 -0.011 0.000 0.997 160 G CA 0.266 45.358 45.100 -0.014 0.000 0.708 160 G HN 0.351 nan 8.290 nan 0.000 0.520 161 Q N -0.779 119.017 119.800 -0.007 0.000 2.365 161 Q HA 0.613 4.958 4.340 0.008 0.000 0.269 161 Q C 1.023 177.031 176.000 0.014 0.000 1.061 161 Q CA 0.117 55.919 55.803 -0.002 0.000 0.816 161 Q CB 1.760 30.493 28.738 -0.009 0.000 1.325 161 Q HN 0.484 nan 8.270 nan 0.000 0.446 162 T N -3.562 111.005 114.554 0.021 0.000 2.969 162 T HA 0.173 4.528 4.350 0.008 0.000 0.250 162 T C 0.827 175.615 174.700 0.147 0.000 1.021 162 T CA 0.035 62.160 62.100 0.042 0.000 1.003 162 T CB 0.250 69.111 68.868 -0.012 0.000 1.040 162 T HN 0.237 nan 8.240 nan 0.000 0.492 163 V N 3.885 123.849 119.914 0.084 0.000 2.508 163 V HA 0.205 4.330 4.120 0.008 0.000 0.281 163 V C 1.701 177.749 176.094 -0.077 0.000 1.041 163 V CA -0.554 61.787 62.300 0.068 0.000 1.016 163 V CB 0.801 32.615 31.823 -0.014 0.000 0.984 163 V HN 0.303 nan 8.190 nan 0.000 0.478 164 L N 5.709 126.747 121.223 -0.308 0.000 1.978 164 L HA -0.207 4.138 4.340 0.008 0.000 0.218 164 L C 2.647 179.103 176.870 -0.690 0.000 1.075 164 L CA 2.802 57.180 54.840 -0.769 0.000 0.767 164 L CB -0.747 40.752 42.059 -0.935 0.000 0.890 164 L HN 0.917 nan 8.230 nan 0.000 0.434 165 S N -1.125 114.082 115.700 -0.822 0.000 2.359 165 S HA -0.248 4.227 4.470 0.008 0.000 0.224 165 S C 2.024 176.352 174.600 -0.453 0.000 1.035 165 S CA 1.379 58.952 58.200 -1.045 0.000 1.018 165 S CB -0.721 62.104 63.200 -0.624 0.000 0.876 165 S HN 0.529 nan 8.310 nan 0.000 0.448 166 K N 1.665 121.910 120.400 -0.258 0.000 2.057 166 K HA 0.047 4.372 4.320 0.008 0.000 0.207 166 K C 2.635 179.170 176.600 -0.108 0.000 1.049 166 K CA 1.197 57.407 56.287 -0.129 0.000 0.931 166 K CB -0.702 31.753 32.500 -0.075 0.000 0.714 166 K HN 0.523 nan 8.250 nan 0.000 0.440 167 A N 1.264 124.009 122.820 -0.124 0.000 1.877 167 A HA -0.195 4.129 4.320 0.008 0.000 0.216 167 A C 2.566 180.108 177.584 -0.071 0.000 1.186 167 A CA 1.631 53.625 52.037 -0.071 0.000 0.620 167 A CB -1.008 17.972 19.000 -0.033 0.000 0.822 167 A HN 0.392 nan 8.150 nan 0.000 0.443 168 C N -0.980 118.242 119.300 -0.129 0.000 2.432 168 C HA -0.140 4.325 4.460 0.008 0.000 0.277 168 C C 2.939 177.930 174.990 0.001 0.000 1.249 168 C CA 1.253 60.242 59.018 -0.047 0.000 1.725 168 C CB -1.475 26.255 27.740 -0.017 0.000 2.028 168 C HN 0.694 nan 8.230 nan 0.000 0.477 169 Q N -0.058 119.734 119.800 -0.013 0.000 2.084 169 Q HA -0.177 4.168 4.340 0.008 0.000 0.202 169 Q C 2.155 178.160 176.000 0.007 0.000 0.978 169 Q CA 2.043 57.858 55.803 0.019 0.000 0.844 169 Q CB -0.428 28.318 28.738 0.014 0.000 0.898 169 Q HN 0.644 nan 8.270 nan 0.000 0.426 170 T N 0.547 115.095 114.554 -0.009 0.000 2.915 170 T HA -0.075 4.280 4.350 0.008 0.000 0.269 170 T C 1.649 176.350 174.700 0.002 0.000 1.071 170 T CA 1.073 63.171 62.100 -0.004 0.000 1.132 170 T CB -0.104 68.758 68.868 -0.010 0.000 0.878 170 T HN 0.354 nan 8.240 nan 0.000 0.479 171 A N 0.311 123.132 122.820 0.003 0.000 2.238 171 A HA 0.520 4.845 4.320 0.008 0.000 0.208 171 A C 1.871 179.462 177.584 0.011 0.000 1.177 171 A CA 0.750 52.791 52.037 0.008 0.000 0.804 171 A CB -0.575 18.431 19.000 0.009 0.000 0.823 171 A HN 0.685 nan 8.150 nan 0.000 0.482 172 G N -1.494 107.315 108.800 0.014 0.000 2.132 172 G HA2 -0.222 3.743 3.960 0.008 0.000 0.234 172 G HA3 -0.222 3.743 3.960 0.008 0.000 0.234 172 G C 0.039 174.953 174.900 0.024 0.000 0.989 172 G CA 0.312 45.422 45.100 0.016 0.000 0.676 172 G HN 0.404 nan 8.290 nan 0.000 0.522 173 M N 0.688 120.311 119.600 0.038 0.000 2.367 173 M HA 0.424 4.909 4.480 0.008 0.000 0.339 173 M C -0.423 175.930 176.300 0.088 0.000 1.177 173 M CA -0.793 54.541 55.300 0.055 0.000 1.068 173 M CB 0.914 33.554 32.600 0.066 0.000 1.602 173 M HN -0.063 nan 8.290 nan 0.000 0.457 174 D N 1.817 122.269 120.400 0.086 0.000 2.351 174 D HA 0.320 4.965 4.640 0.008 0.000 0.251 174 D C -1.577 174.839 176.300 0.193 0.000 1.137 174 D CA 0.508 54.576 54.000 0.114 0.000 0.879 174 D CB 0.650 41.493 40.800 0.073 0.000 1.181 174 D HN 0.322 nan 8.370 nan 0.000 0.448 175 F N 2.039 122.032 119.950 0.071 0.000 2.557 175 F HA 0.204 4.736 4.527 0.008 0.000 0.316 175 F C -0.300 175.574 175.800 0.124 0.000 1.141 175 F CA -0.797 57.279 58.000 0.126 0.000 0.922 175 F CB 1.656 40.694 39.000 0.063 0.000 1.194 175 F HN 0.105 nan 8.300 nan 0.000 0.443 183 A N 4.135 127.007 122.820 0.087 0.000 1.877 183 A HA 0.033 4.358 4.320 0.008 0.000 0.216 183 A C 1.936 179.533 177.584 0.022 0.000 1.186 183 A CA 1.735 53.825 52.037 0.088 0.000 0.620 183 A CB -0.766 18.316 19.000 0.137 0.000 0.822 183 A HN 0.975 nan 8.150 nan 0.000 0.443 184 L N -1.723 119.434 121.223 -0.110 0.000 2.012 184 L HA -0.189 4.156 4.340 0.008 0.000 0.210 184 L C 2.330 179.168 176.870 -0.054 0.000 1.073 184 L CA 2.348 57.074 54.840 -0.191 0.000 0.748 184 L CB -0.877 40.936 42.059 -0.410 0.000 0.891 184 L HN 0.556 nan 8.230 nan 0.000 0.431 185 Y N 0.154 120.378 120.300 -0.128 0.000 2.133 185 Y HA -0.255 4.301 4.550 0.010 0.000 0.287 185 Y C 2.338 178.190 175.900 -0.080 0.000 1.134 185 Y CA 2.049 60.074 58.100 -0.125 0.000 1.133 185 Y CB -0.366 37.993 38.460 -0.168 0.000 0.987 185 Y HN 0.279 nan 8.280 nan 0.000 0.502 186 D N -0.818 119.609 120.400 0.044 0.000 2.104 186 D HA -0.179 4.466 4.640 0.008 0.000 0.194 186 D C 2.167 178.468 176.300 0.002 0.000 0.994 186 D CA 2.228 56.260 54.000 0.052 0.000 0.830 186 D CB -0.502 40.384 40.800 0.144 0.000 0.959 186 D HN 0.366 nan 8.370 nan 0.000 0.452 187 T N 0.475 115.032 114.554 0.006 0.000 2.746 187 T HA -0.166 4.188 4.350 0.008 0.000 0.267 187 T C 1.707 176.394 174.700 -0.023 0.000 1.039 187 T CA 1.161 63.268 62.100 0.012 0.000 1.142 187 T CB -0.133 68.750 68.868 0.025 0.000 0.866 187 T HN 0.161 nan 8.240 nan 0.000 0.444 188 E N 1.238 121.389 120.200 -0.081 0.000 2.047 188 E HA -0.148 4.207 4.350 0.008 0.000 0.191 188 E C 2.438 178.969 176.600 -0.115 0.000 0.987 188 E CA 0.898 57.240 56.400 -0.098 0.000 0.799 188 E CB -0.038 29.581 29.700 -0.135 0.000 0.752 188 E HN 0.236 nan 8.360 nan 0.000 0.449 189 R N -0.027 120.345 120.500 -0.214 0.000 2.091 189 R HA -0.077 4.267 4.340 0.008 0.000 0.238 189 R C 2.433 178.738 176.300 0.008 0.000 1.136 189 R CA 1.687 57.712 56.100 -0.125 0.000 0.959 189 R CB -1.291 28.943 30.300 -0.109 0.000 0.856 189 R HN 0.238 nan 8.270 nan 0.000 0.437 190 T N 1.347 115.915 114.554 0.023 0.000 2.788 190 T HA -0.085 4.270 4.350 0.008 0.000 0.268 190 T C 1.945 176.705 174.700 0.100 0.000 1.044 190 T CA 1.454 63.593 62.100 0.065 0.000 1.139 190 T CB -0.215 68.695 68.868 0.070 0.000 0.867 190 T HN 0.374 nan 8.240 nan 0.000 0.454 191 A N 1.085 123.948 122.820 0.071 0.000 1.877 191 A HA -0.044 4.280 4.320 0.008 0.000 0.216 191 A C 2.593 180.264 177.584 0.145 0.000 1.186 191 A CA 1.370 53.471 52.037 0.108 0.000 0.620 191 A CB -1.066 17.972 19.000 0.063 0.000 0.822 191 A HN 0.342 nan 8.150 nan 0.000 0.443 192 V N -0.091 119.871 119.914 0.080 0.000 2.343 192 V HA -0.237 3.888 4.120 0.008 0.000 0.247 192 V C 2.520 178.664 176.094 0.082 0.000 1.051 192 V CA 1.973 64.314 62.300 0.068 0.000 1.036 192 V CB -0.830 31.007 31.823 0.024 0.000 0.654 192 V HN 0.618 nan 8.190 nan 0.000 0.451 193 L N -0.267 121.011 121.223 0.092 0.000 2.046 193 L HA -0.153 4.192 4.340 0.008 0.000 0.208 193 L C 2.154 179.097 176.870 0.122 0.000 1.077 193 L CA 2.058 56.951 54.840 0.089 0.000 0.747 193 L CB -0.886 41.221 42.059 0.080 0.000 0.896 193 L HN 0.329 nan 8.230 nan 0.000 0.432 194 F N -0.325 119.641 119.950 0.027 0.000 2.134 194 F HA -0.241 4.298 4.527 0.021 0.000 0.299 194 F C 2.427 178.250 175.800 0.038 0.000 1.097 194 F CA 1.828 59.841 58.000 0.022 0.000 1.264 194 F CB -0.764 38.249 39.000 0.023 0.000 1.001 194 F HN 0.203 nan 8.300 nan 0.000 0.479 195 C N 0.234 119.577 119.300 0.072 0.000 2.446 195 C HA -0.146 4.319 4.460 0.008 0.000 0.277 195 C C 2.701 177.677 174.990 -0.023 0.000 1.275 195 C CA 1.345 60.367 59.018 0.007 0.000 1.727 195 C CB -1.060 26.742 27.740 0.105 0.000 2.010 195 C HN 0.594 nan 8.230 nan 0.000 0.486 196 E N 1.367 121.568 120.200 0.002 0.000 2.110 196 E HA -0.150 4.205 4.350 0.008 0.000 0.193 196 E C 1.764 178.359 176.600 -0.008 0.000 0.988 196 E CA 1.461 57.864 56.400 0.005 0.000 0.804 196 E CB -0.498 29.208 29.700 0.010 0.000 0.745 196 E HN 0.629 nan 8.360 nan 0.000 0.458 197 I N -0.433 120.100 120.570 -0.062 0.000 2.202 197 I HA -0.230 3.945 4.170 0.008 0.000 0.242 197 I C 2.196 178.265 176.117 -0.081 0.000 1.091 197 I CA 0.877 62.129 61.300 -0.081 0.000 1.368 197 I CB -0.186 37.733 38.000 -0.135 0.000 1.058 197 I HN 0.050 nan 8.210 nan 0.000 0.410 198 V N 1.108 120.897 119.914 -0.208 0.000 2.358 198 V HA -0.237 3.888 4.120 0.008 0.000 0.246 198 V C 2.088 178.226 176.094 0.073 0.000 1.047 198 V CA 1.778 63.994 62.300 -0.141 0.000 1.035 198 V CB -0.823 30.814 31.823 -0.309 0.000 0.658 198 V HN 0.439 nan 8.190 nan 0.000 0.452 199 N N 0.159 118.931 118.700 0.119 0.000 2.188 199 N HA -0.136 4.609 4.740 0.008 0.000 0.184 199 N C 1.957 177.666 175.510 0.331 0.000 1.018 199 N CA 1.182 54.429 53.050 0.329 0.000 0.858 199 N CB -0.421 38.250 38.487 0.306 0.000 0.989 199 N HN 0.435 nan 8.380 nan 0.000 0.426 200 R N -0.145 120.474 120.500 0.197 0.000 2.092 200 R HA -0.102 4.243 4.340 0.008 0.000 0.231 200 R C 2.167 178.629 176.300 0.269 0.000 1.119 200 R CA 0.837 57.049 56.100 0.186 0.000 0.970 200 R CB -0.302 30.073 30.300 0.125 0.000 0.864 200 R HN 0.418 nan 8.270 nan 0.000 0.440 201 W N 1.899 123.230 121.300 0.051 0.000 2.358 201 W HA -0.257 4.423 4.660 0.032 0.000 0.303 201 W C 1.835 178.419 176.519 0.109 0.000 1.208 201 W CA 1.453 58.829 57.345 0.052 0.000 1.274 201 W CB -0.020 29.441 29.460 0.001 0.000 1.138 201 W HN 0.093 nan 8.180 nan 0.000 0.515 202 K N 0.770 121.230 120.400 0.099 0.000 2.025 202 K HA -0.218 4.107 4.320 0.008 0.000 0.207 202 K C 2.255 178.890 176.600 0.058 0.000 1.049 202 K CA 1.426 57.706 56.287 -0.012 0.000 0.933 202 K CB -0.407 32.078 32.500 -0.026 0.000 0.714 202 K HN -0.012 nan 8.250 nan 0.000 0.438 203 R N 0.470 121.136 120.500 0.277 0.000 2.113 203 R HA -0.112 4.233 4.340 0.008 0.000 0.244 203 R C 2.152 178.502 176.300 0.083 0.000 1.142 203 R CA 1.899 58.153 56.100 0.256 0.000 0.953 203 R CB -0.329 30.086 30.300 0.192 0.000 0.860 203 R HN 0.249 nan 8.270 nan 0.000 0.438 204 L N -0.542 120.700 121.223 0.031 0.000 2.622 204 L HA 0.093 4.438 4.340 0.008 0.000 0.233 204 L C 1.110 177.896 176.870 -0.141 0.000 1.156 204 L CA 0.549 55.376 54.840 -0.022 0.000 0.866 204 L CB 0.015 42.102 42.059 0.046 0.000 0.980 204 L HN 0.577 nan 8.230 nan 0.000 0.448 205 G N -0.342 108.333 108.800 -0.209 0.000 2.137 205 G HA2 -0.257 3.708 3.960 0.008 0.000 0.237 205 G HA3 -0.257 3.708 3.960 0.008 0.000 0.237 205 G C 0.833 175.438 174.900 -0.492 0.000 1.002 205 G CA 0.149 45.086 45.100 -0.272 0.000 0.702 205 G HN 0.468 nan 8.290 nan 0.000 0.515 206 G N -1.231 106.991 108.800 -0.964 0.000 2.464 206 G HA2 0.238 4.203 3.960 0.008 0.000 0.217 206 G HA3 0.238 4.203 3.960 0.008 0.000 0.217 206 G C 0.657 174.924 174.900 -1.056 0.000 1.138 206 G CA 0.889 44.900 45.100 -1.815 0.000 0.793 206 G HN 0.682 nan 8.290 nan 0.000 0.539 207 W N 0.763 121.500 121.300 -0.938 0.000 3.022 207 W HA 0.490 5.139 4.660 -0.018 0.000 0.335 207 W C -2.792 173.523 176.519 -0.340 0.000 1.133 207 W CA -2.264 54.809 57.345 -0.453 0.000 1.219 207 W CB 2.028 31.309 29.460 -0.298 0.000 1.409 207 W HN -0.115 nan 8.180 nan 0.000 0.507 208 P HA 0.004 nan 4.420 nan 0.000 0.274 208 P C 1.011 177.831 177.300 -0.799 0.000 1.260 208 P CA -0.248 61.909 63.100 -1.571 0.000 0.793 208 P CB 0.936 31.956 31.700 -1.134 0.000 1.048 209 L N 0.677 121.454 121.223 -0.743 0.000 2.042 209 L HA -0.170 4.175 4.340 0.008 0.000 0.210 209 L C 2.178 178.898 176.870 -0.251 0.000 1.076 209 L CA 2.377 57.029 54.840 -0.313 0.000 0.749 209 L CB -2.238 39.703 42.059 -0.197 0.000 0.893 209 L HN 0.430 nan 8.230 nan 0.000 0.432 210 S N -1.197 114.329 115.700 -0.290 0.000 2.522 210 S HA -0.001 4.473 4.470 0.008 0.000 0.227 210 S C 2.132 176.615 174.600 -0.196 0.000 0.986 210 S CA 0.527 58.604 58.200 -0.204 0.000 0.929 210 S CB -0.430 62.655 63.200 -0.191 0.000 0.769 210 S HN 0.307 nan 8.310 nan 0.000 0.529 211 A N 2.281 124.950 122.820 -0.252 0.000 1.948 211 A HA 0.066 4.390 4.320 0.008 0.000 0.220 211 A C 2.533 180.021 177.584 -0.160 0.000 1.177 211 A CA 1.891 53.798 52.037 -0.217 0.000 0.636 211 A CB -1.541 17.301 19.000 -0.264 0.000 0.815 211 A HN 0.942 nan 8.150 nan 0.000 0.449 212 A N -0.887 121.841 122.820 -0.153 0.000 2.024 212 A HA -0.083 4.242 4.320 0.008 0.000 0.220 212 A C 1.136 178.671 177.584 -0.082 0.000 1.164 212 A CA 1.483 53.454 52.037 -0.109 0.000 0.643 212 A CB -0.139 18.807 19.000 -0.091 0.000 0.806 212 A HN 0.419 nan 8.150 nan 0.000 0.451 213 E N 0.850 120.998 120.200 -0.087 0.000 3.351 213 E HA 0.307 4.662 4.350 0.008 0.000 0.220 213 E C -0.730 175.826 176.600 -0.074 0.000 1.150 213 E CA -0.001 56.358 56.400 -0.069 0.000 1.359 213 E CB 0.176 29.840 29.700 -0.059 0.000 1.365 213 E HN 0.600 nan 8.360 nan 0.000 0.434 214 E N -0.243 119.911 120.200 -0.077 0.000 2.433 214 E HA 0.369 4.724 4.350 0.008 0.000 0.278 214 E C -0.658 175.905 176.600 -0.062 0.000 0.976 214 E CA -0.858 55.498 56.400 -0.074 0.000 0.793 214 E CB 2.675 32.318 29.700 -0.096 0.000 1.311 214 E HN -0.029 nan 8.360 nan 0.000 0.460 215 V N 0.000 119.882 119.914 -0.053 0.000 2.409 215 V HA 0.000 4.125 4.120 0.008 0.000 0.244 215 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 215 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556