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 2eu7_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcSTNISPKQ GLDKAKYFSG KWYVTHFLDK DPQVTDQYcS SFTPRESDGT DATA SEQUENCE VKEALYHYNA NKKTSFYNIG EGKLESSGLQ YTAKYKTVDK KKAVLKEADE DATA SEQUENCE KNSYTLTVLE ADDSSALVHI cLREGSKDLG DLYTVLTHQK DAEPSAKVKS DATA SEQUENCE AVTQAGLQLS QFVGTKDLGc QYDDQFTSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 c N 0.980 119.596 118.600 0.027 0.000 2.656 2 c HA 0.552 5.122 4.570 0.000 0.000 0.391 2 c C 1.315 175.433 174.090 0.046 0.000 1.300 2 c CA 0.201 56.561 56.329 0.051 0.000 2.302 2 c CB 0.323 42.870 42.510 0.061 0.000 2.655 2 c HN 0.775 nan 8.230 nan 0.000 0.656 3 S N 1.288 117.019 115.700 0.052 0.000 2.549 3 S HA 0.175 4.645 4.470 0.000 0.000 0.279 3 S C 1.082 175.667 174.600 -0.026 0.000 1.321 3 S CA -0.142 58.058 58.200 -0.000 0.000 1.054 3 S CB 0.921 64.104 63.200 -0.028 0.000 0.899 3 S HN 0.935 nan 8.310 nan 0.000 0.497 4 T N -1.399 113.142 114.554 -0.022 0.000 3.069 4 T HA 0.056 4.406 4.350 0.000 0.000 0.252 4 T C 0.689 175.367 174.700 -0.036 0.000 1.053 4 T CA -0.297 61.790 62.100 -0.022 0.000 0.964 4 T CB -0.277 68.586 68.868 -0.008 0.000 1.005 4 T HN 0.645 nan 8.240 nan 0.000 0.532 5 N N 1.171 119.840 118.700 -0.052 0.000 2.204 5 N HA 0.134 4.874 4.740 0.000 0.000 0.219 5 N C -0.264 175.203 175.510 -0.072 0.000 1.151 5 N CA -0.394 52.627 53.050 -0.047 0.000 0.867 5 N CB 0.381 38.850 38.487 -0.031 0.000 1.043 5 N HN 0.313 nan 8.380 nan 0.000 0.516 6 I N 1.501 121.994 120.570 -0.128 0.000 2.352 6 I HA 0.241 4.411 4.170 0.000 0.000 0.290 6 I C 0.238 176.291 176.117 -0.106 0.000 1.036 6 I CA -0.320 60.875 61.300 -0.175 0.000 1.336 6 I CB 0.669 38.404 38.000 -0.442 0.000 1.407 6 I HN -0.107 nan 8.210 nan 0.000 0.497 7 S N 7.637 123.296 115.700 -0.068 0.000 2.536 7 S HA 0.652 5.122 4.470 0.000 0.000 0.298 7 S C -2.362 172.217 174.600 -0.036 0.000 1.083 7 S CA -1.040 57.135 58.200 -0.042 0.000 0.995 7 S CB 2.426 65.610 63.200 -0.025 0.000 1.058 7 S HN 0.439 nan 8.310 nan 0.000 0.488 8 P HA 0.228 nan 4.420 nan 0.000 0.274 8 P C -0.944 176.345 177.300 -0.019 0.000 1.246 8 P CA -0.610 62.470 63.100 -0.033 0.000 0.795 8 P CB 0.463 32.146 31.700 -0.028 0.000 1.006 9 K N 1.398 121.785 120.400 -0.022 0.000 2.368 9 K HA 0.041 4.361 4.320 0.000 0.000 0.282 9 K C 0.345 176.946 176.600 0.002 0.000 1.035 9 K CA -0.196 56.085 56.287 -0.010 0.000 0.973 9 K CB 0.156 32.649 32.500 -0.012 0.000 0.957 9 K HN 0.275 nan 8.250 nan 0.000 0.474 10 Q N 2.092 121.896 119.800 0.006 0.000 2.314 10 Q HA 0.160 4.500 4.340 0.000 0.000 0.258 10 Q C 0.652 176.664 176.000 0.020 0.000 0.954 10 Q CA 1.188 57.000 55.803 0.015 0.000 0.890 10 Q CB 1.428 30.173 28.738 0.013 0.000 1.210 10 Q HN 1.036 nan 8.270 nan 0.000 0.410 11 G N 2.051 110.868 108.800 0.029 0.000 2.157 11 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 11 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 11 G C -0.209 174.718 174.900 0.044 0.000 0.979 11 G CA 0.044 45.164 45.100 0.035 0.000 0.650 11 G HN 0.453 nan 8.290 nan 0.000 0.529 12 L N 1.811 123.062 121.223 0.045 0.000 2.410 12 L HA 0.533 4.873 4.340 0.000 0.000 0.273 12 L C 0.294 177.215 176.870 0.084 0.000 1.152 12 L CA -0.763 54.112 54.840 0.057 0.000 0.855 12 L CB 0.984 43.069 42.059 0.043 0.000 1.129 12 L HN 0.199 nan 8.230 nan 0.000 0.463 13 D N 3.853 124.311 120.400 0.096 0.000 2.338 13 D HA -0.002 4.638 4.640 0.000 0.000 0.255 13 D C 1.086 177.487 176.300 0.167 0.000 1.237 13 D CA 0.002 54.074 54.000 0.118 0.000 0.883 13 D CB 0.862 41.725 40.800 0.106 0.000 1.087 13 D HN 0.665 nan 8.370 nan 0.000 0.485 14 K N 3.246 123.772 120.400 0.210 0.000 2.211 14 K HA -0.185 4.135 4.320 0.000 0.000 0.204 14 K C 1.530 178.355 176.600 0.374 0.000 1.047 14 K CA 1.282 57.767 56.287 0.330 0.000 0.935 14 K CB -0.134 32.649 32.500 0.472 0.000 0.728 14 K HN 0.250 nan 8.250 nan 0.000 0.452 15 A N 1.977 124.959 122.820 0.270 0.000 2.019 15 A HA -0.135 4.185 4.320 0.000 0.000 0.219 15 A C 1.778 179.490 177.584 0.213 0.000 1.164 15 A CA 1.462 53.637 52.037 0.230 0.000 0.644 15 A CB -0.335 18.752 19.000 0.145 0.000 0.805 15 A HN 0.421 nan 8.150 nan 0.000 0.449 16 K N -2.149 118.384 120.400 0.222 0.000 2.288 16 K HA -0.084 4.236 4.320 0.000 0.000 0.201 16 K C 1.767 178.596 176.600 0.381 0.000 1.048 16 K CA 1.369 57.810 56.287 0.257 0.000 0.956 16 K CB -0.181 32.455 32.500 0.227 0.000 0.746 16 K HN 0.653 nan 8.250 nan 0.000 0.461 17 Y N 0.050 120.459 120.300 0.182 0.000 2.301 17 Y HA 0.076 4.626 4.550 -0.000 0.000 0.295 17 Y C 0.447 176.432 175.900 0.142 0.000 1.126 17 Y CA 0.331 58.527 58.100 0.160 0.000 1.154 17 Y CB 0.315 38.657 38.460 -0.196 0.000 1.075 17 Y HN -0.190 nan 8.280 nan 0.000 0.534 18 F N 2.216 122.262 119.950 0.159 0.000 2.666 18 F HA 0.292 4.819 4.527 0.000 0.000 0.362 18 F C 0.144 175.917 175.800 -0.046 0.000 1.190 18 F CA -0.152 57.851 58.000 0.005 0.000 1.328 18 F CB -0.628 38.432 39.000 0.100 0.000 1.682 18 F HN -0.025 nan 8.300 nan 0.000 0.623 19 S N -1.129 114.559 115.700 -0.020 0.000 2.537 19 S HA 0.794 5.264 4.470 0.000 0.000 0.270 19 S C 0.017 174.403 174.600 -0.357 0.000 1.142 19 S CA -0.460 57.664 58.200 -0.126 0.000 0.870 19 S CB 1.514 64.671 63.200 -0.071 0.000 1.112 19 S HN 0.961 nan 8.310 nan 0.000 0.466 20 G N 2.422 110.984 108.800 -0.397 0.000 2.581 20 G HA2 -0.180 3.780 3.960 0.000 0.000 0.291 20 G HA3 -0.180 3.780 3.960 0.000 0.000 0.291 20 G C -0.409 174.189 174.900 -0.504 0.000 1.277 20 G CA 0.672 45.457 45.100 -0.525 0.000 0.959 20 G HN 1.574 nan 8.290 nan 0.000 0.554 21 K N -1.657 118.429 120.400 -0.523 0.000 2.395 21 K HA 0.720 5.040 4.320 0.000 0.000 0.245 21 K C -1.422 174.803 176.600 -0.625 0.000 1.017 21 K CA -1.290 54.671 56.287 -0.542 0.000 0.852 21 K CB 1.812 34.072 32.500 -0.400 0.000 1.311 21 K HN 0.609 nan 8.250 nan 0.000 0.452 22 W N 0.383 121.385 121.300 -0.496 0.000 2.736 22 W HA 0.432 5.092 4.660 -0.000 0.000 0.335 22 W C -1.168 175.076 176.519 -0.459 0.000 1.059 22 W CA -0.826 56.249 57.345 -0.449 0.000 1.226 22 W CB 1.588 30.627 29.460 -0.703 0.000 1.416 22 W HN 0.407 nan 8.180 nan 0.000 0.505 23 Y N 1.233 121.640 120.300 0.178 0.000 2.393 23 Y HA 0.488 5.038 4.550 0.000 0.000 0.341 23 Y C 0.154 176.174 175.900 0.200 0.000 0.988 23 Y CA -1.325 56.840 58.100 0.107 0.000 1.078 23 Y CB 1.297 39.713 38.460 -0.075 0.000 1.203 23 Y HN -0.048 nan 8.280 nan 0.000 0.453 24 V N 2.853 123.000 119.914 0.387 0.000 2.427 24 V HA 0.031 4.151 4.120 0.000 0.000 0.268 24 V C 0.852 177.144 176.094 0.329 0.000 1.046 24 V CA 0.419 62.924 62.300 0.342 0.000 0.970 24 V CB 0.658 32.664 31.823 0.305 0.000 1.001 24 V HN 1.085 nan 8.190 nan 0.000 0.476 25 T N 1.138 115.862 114.554 0.283 0.000 3.044 25 T HA 0.135 4.485 4.350 0.000 0.000 0.255 25 T C 0.436 175.099 174.700 -0.063 0.000 1.073 25 T CA 0.474 62.652 62.100 0.131 0.000 1.125 25 T CB 0.013 68.983 68.868 0.171 0.000 0.908 25 T HN 0.683 nan 8.240 nan 0.000 0.480 26 H N 0.238 119.464 119.070 0.260 0.000 3.038 26 H HA 0.570 5.126 4.556 0.000 0.000 0.362 26 H C -1.389 174.260 175.328 0.536 0.000 1.167 26 H CA -1.363 54.860 56.048 0.292 0.000 1.197 26 H CB 1.489 31.333 29.762 0.137 0.000 1.840 26 H HN 0.370 nan 8.280 nan 0.000 0.540 27 F N 0.898 121.154 119.950 0.510 0.000 2.588 27 F HA 0.672 5.199 4.527 0.000 0.000 0.310 27 F C -2.026 173.754 175.800 -0.034 0.000 1.082 27 F CA -1.313 56.868 58.000 0.302 0.000 0.929 27 F CB 1.368 40.459 39.000 0.151 0.000 1.254 27 F HN 0.376 nan 8.300 nan 0.000 0.455 28 L N 3.262 124.356 121.223 -0.215 0.000 2.377 28 L HA 0.467 4.807 4.340 0.000 0.000 0.270 28 L C -1.345 175.512 176.870 -0.021 0.000 0.991 28 L CA -0.159 54.394 54.840 -0.477 0.000 0.851 28 L CB 0.999 42.305 42.059 -1.255 0.000 1.218 28 L HN 0.763 nan 8.230 nan 0.000 0.420 29 D N 3.777 124.235 120.400 0.097 0.000 2.396 29 D HA 0.183 4.823 4.640 0.000 0.000 0.225 29 D C 0.601 176.928 176.300 0.046 0.000 1.121 29 D CA -0.186 53.876 54.000 0.102 0.000 0.853 29 D CB 1.232 42.140 40.800 0.179 0.000 1.043 29 D HN 0.331 nan 8.370 nan 0.000 0.500 30 K N 1.883 122.309 120.400 0.043 0.000 2.365 30 K HA -0.031 4.289 4.320 0.000 0.000 0.199 30 K C 0.105 176.723 176.600 0.029 0.000 1.045 30 K CA 0.506 56.820 56.287 0.045 0.000 0.962 30 K CB 0.335 32.888 32.500 0.088 0.000 0.759 30 K HN 0.401 nan 8.250 nan 0.000 0.469 31 D N 0.127 120.540 120.400 0.020 0.000 2.934 31 D HA 0.147 4.787 4.640 0.000 0.000 0.249 31 D C -2.863 173.443 176.300 0.010 0.000 1.293 31 D CA -1.861 52.148 54.000 0.014 0.000 0.812 31 D CB 0.937 41.743 40.800 0.010 0.000 1.439 31 D HN -0.164 nan 8.370 nan 0.000 0.555 32 P HA 0.168 nan 4.420 nan 0.000 0.271 32 P C 0.330 177.638 177.300 0.012 0.000 1.216 32 P CA -0.036 63.079 63.100 0.025 0.000 0.776 32 P CB 1.133 32.867 31.700 0.056 0.000 0.881 33 Q N 0.803 120.602 119.800 -0.000 0.000 2.408 33 Q HA 0.106 4.446 4.340 0.000 0.000 0.205 33 Q C 0.682 176.684 176.000 0.003 0.000 0.919 33 Q CA 0.442 56.241 55.803 -0.006 0.000 0.932 33 Q CB 0.059 28.782 28.738 -0.025 0.000 1.058 33 Q HN 0.476 nan 8.270 nan 0.000 0.517 34 V N -4.169 115.758 119.914 0.021 0.000 3.158 34 V HA 0.617 4.737 4.120 0.000 0.000 0.311 34 V C 0.590 176.717 176.094 0.055 0.000 1.181 34 V CA -0.152 62.170 62.300 0.037 0.000 1.054 34 V CB 1.591 33.449 31.823 0.058 0.000 1.085 34 V HN 0.085 nan 8.190 nan 0.000 0.446 35 T N -3.122 111.462 114.554 0.050 0.000 2.990 35 T HA 0.203 4.553 4.350 0.000 0.000 0.249 35 T C 0.277 175.012 174.700 0.058 0.000 1.039 35 T CA 0.192 62.322 62.100 0.050 0.000 1.036 35 T CB -0.297 68.588 68.868 0.028 0.000 0.994 35 T HN 0.720 nan 8.240 nan 0.000 0.489 36 D N 2.839 123.265 120.400 0.044 0.000 2.449 36 D HA 0.140 4.780 4.640 0.000 0.000 0.236 36 D C 0.077 176.408 176.300 0.051 0.000 1.149 36 D CA 0.416 54.411 54.000 -0.008 0.000 0.878 36 D CB 0.560 41.301 40.800 -0.099 0.000 1.198 36 D HN 0.481 nan 8.370 nan 0.000 0.446 37 Q N 0.827 120.629 119.800 0.004 0.000 2.241 37 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 37 Q C -0.867 175.083 176.000 -0.083 0.000 0.917 37 Q CA -0.521 55.363 55.803 0.135 0.000 0.919 37 Q CB 1.228 30.085 28.738 0.199 0.000 1.237 37 Q HN 0.414 nan 8.270 nan 0.000 0.434 38 Y N -0.013 120.239 120.300 -0.079 0.000 2.487 38 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 38 Y C -0.135 175.709 175.900 -0.093 0.000 1.076 38 Y CA -0.635 57.375 58.100 -0.150 0.000 1.115 38 Y CB 1.498 39.828 38.460 -0.215 0.000 1.235 38 Y HN 0.613 nan 8.280 nan 0.000 0.468 39 c N 1.065 119.735 118.600 0.116 0.000 2.397 39 c HA 0.807 5.377 4.570 0.000 0.000 0.343 39 c C -0.064 174.083 174.090 0.094 0.000 1.188 39 c CA -0.596 55.821 56.329 0.147 0.000 1.992 39 c CB 1.290 43.858 42.510 0.097 0.000 2.358 39 c HN 0.768 nan 8.230 nan 0.000 0.518 40 S N 0.796 116.621 115.700 0.208 0.000 2.537 40 S HA 0.765 5.235 4.470 0.000 0.000 0.270 40 S C -1.189 173.641 174.600 0.384 0.000 1.142 40 S CA -0.239 58.027 58.200 0.110 0.000 0.870 40 S CB 1.716 64.744 63.200 -0.287 0.000 1.112 40 S HN 0.943 nan 8.310 nan 0.000 0.466 41 S N 2.298 118.233 115.700 0.393 0.000 2.564 41 S HA 0.940 5.410 4.470 0.000 0.000 0.274 41 S C -1.634 173.183 174.600 0.360 0.000 1.124 41 S CA -0.636 57.699 58.200 0.224 0.000 0.869 41 S CB 0.971 64.124 63.200 -0.078 0.000 1.105 41 S HN 1.157 nan 8.310 nan 0.000 0.472 42 F N -0.280 119.697 119.950 0.044 0.000 2.713 42 F HA 0.735 5.262 4.527 0.000 0.000 0.311 42 F C -1.162 174.689 175.800 0.083 0.000 1.141 42 F CA -0.702 57.372 58.000 0.124 0.000 0.939 42 F CB 1.343 40.439 39.000 0.159 0.000 1.325 42 F HN 0.339 nan 8.300 nan 0.000 0.453 43 T N 3.301 117.943 114.554 0.147 0.000 3.009 43 T HA 0.446 4.796 4.350 0.000 0.000 0.346 43 T C -3.060 171.717 174.700 0.129 0.000 1.092 43 T CA -1.112 60.966 62.100 -0.037 0.000 1.080 43 T CB 1.281 70.099 68.868 -0.083 0.000 1.037 43 T HN 0.460 nan 8.240 nan 0.000 0.487 44 P HA 0.551 nan 4.420 nan 0.000 0.296 44 P C -0.683 176.804 177.300 0.312 0.000 1.306 44 P CA -0.836 62.468 63.100 0.339 0.000 0.818 44 P CB 1.307 33.257 31.700 0.416 0.000 0.969 45 R N 1.615 122.252 120.500 0.228 0.000 2.837 45 R HA 0.603 4.943 4.340 0.000 0.000 0.271 45 R C -0.316 175.813 176.300 -0.285 0.000 0.993 45 R CA -0.690 55.431 56.100 0.035 0.000 0.931 45 R CB 2.152 32.440 30.300 -0.020 0.000 1.206 45 R HN 0.538 nan 8.270 nan 0.000 0.474 46 E N 0.582 120.495 120.200 -0.478 0.000 2.356 46 E HA 0.441 4.791 4.350 0.000 0.000 0.275 46 E C -1.657 174.759 176.600 -0.307 0.000 0.904 46 E CA -0.278 55.768 56.400 -0.589 0.000 0.757 46 E CB 2.386 31.375 29.700 -1.186 0.000 1.232 46 E HN 0.428 nan 8.360 nan 0.000 0.442 47 S N 2.812 118.380 115.700 -0.221 0.000 2.592 47 S HA 0.286 4.756 4.470 0.000 0.000 0.275 47 S C -0.816 173.723 174.600 -0.102 0.000 1.169 47 S CA 0.191 58.312 58.200 -0.133 0.000 0.958 47 S CB 0.748 63.890 63.200 -0.096 0.000 1.095 47 S HN 0.742 nan 8.310 nan 0.000 0.471 48 D N 3.309 123.663 120.400 -0.076 0.000 2.837 48 D HA -0.145 4.495 4.640 0.000 0.000 0.230 48 D C 0.930 177.200 176.300 -0.050 0.000 1.152 48 D CA 2.822 56.792 54.000 -0.050 0.000 0.736 48 D CB -1.260 39.516 40.800 -0.040 0.000 1.084 48 D HN 1.817 nan 8.370 nan 0.000 0.429 49 G N -2.230 106.529 108.800 -0.068 0.000 2.175 49 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 49 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 49 G C 0.387 175.248 174.900 -0.066 0.000 0.982 49 G CA 0.313 45.383 45.100 -0.050 0.000 0.641 49 G HN 0.720 nan 8.290 nan 0.000 0.527 50 T N 0.928 115.422 114.554 -0.100 0.000 2.792 50 T HA 0.578 4.928 4.350 0.000 0.000 0.280 50 T C 0.196 174.791 174.700 -0.176 0.000 0.990 50 T CA -0.377 61.663 62.100 -0.101 0.000 0.960 50 T CB 2.510 71.338 68.868 -0.067 0.000 0.939 50 T HN 0.425 nan 8.240 nan 0.000 0.439 51 V N 4.531 124.318 119.914 -0.213 0.000 2.546 51 V HA 0.442 4.562 4.120 0.000 0.000 0.284 51 V C 0.131 176.148 176.094 -0.130 0.000 1.050 51 V CA -0.446 61.679 62.300 -0.292 0.000 0.981 51 V CB 1.131 32.602 31.823 -0.587 0.000 0.990 51 V HN 0.728 nan 8.190 nan 0.000 0.474 52 K N 4.408 124.770 120.400 -0.063 0.000 2.471 52 K HA 0.561 4.881 4.320 0.000 0.000 0.252 52 K C -0.914 175.755 176.600 0.116 0.000 0.938 52 K CA -0.631 55.679 56.287 0.040 0.000 0.796 52 K CB 2.409 34.924 32.500 0.024 0.000 1.161 52 K HN 0.915 nan 8.250 nan 0.000 0.425 53 E N 1.348 121.676 120.200 0.213 0.000 2.292 53 E HA 0.591 4.941 4.350 0.000 0.000 0.272 53 E C -1.398 175.389 176.600 0.312 0.000 0.881 53 E CA -1.222 55.360 56.400 0.302 0.000 0.754 53 E CB 1.964 31.948 29.700 0.473 0.000 1.201 53 E HN 0.488 nan 8.360 nan 0.000 0.425 54 A N 4.839 127.821 122.820 0.271 0.000 2.276 54 A HA 0.538 4.858 4.320 0.000 0.000 0.300 54 A C -0.467 177.432 177.584 0.524 0.000 1.235 54 A CA -0.625 51.589 52.037 0.295 0.000 0.867 54 A CB 0.188 19.112 19.000 -0.127 0.000 1.137 54 A HN 0.617 nan 8.150 nan 0.000 0.527 55 L N 2.357 123.961 121.223 0.634 0.000 2.346 55 L HA 0.555 4.895 4.340 0.000 0.000 0.274 55 L C -0.836 176.301 176.870 0.446 0.000 1.007 55 L CA -0.766 54.357 54.840 0.471 0.000 0.818 55 L CB 1.795 43.999 42.059 0.242 0.000 1.284 55 L HN 0.796 nan 8.230 nan 0.000 0.424 56 Y N 1.460 121.818 120.300 0.098 0.000 2.442 56 Y HA 0.548 5.098 4.550 -0.000 0.000 0.344 56 Y C -1.119 174.591 175.900 -0.318 0.000 0.976 56 Y CA -0.616 57.357 58.100 -0.211 0.000 1.040 56 Y CB 1.481 39.869 38.460 -0.120 0.000 1.228 56 Y HN 0.532 nan 8.280 nan 0.000 0.451 57 H N 4.404 122.685 119.070 -1.314 0.000 2.637 57 H HA 0.392 4.948 4.556 0.000 0.000 0.363 57 H C -1.956 172.666 175.328 -1.176 0.000 1.131 57 H CA -0.736 54.633 56.048 -1.131 0.000 1.183 57 H CB 1.732 30.592 29.762 -1.503 0.000 1.637 57 H HN 0.643 nan 8.280 nan 0.000 0.531 58 Y N 2.431 122.391 120.300 -0.566 0.000 2.338 58 Y HA 0.269 4.819 4.550 -0.000 0.000 0.333 58 Y C -0.775 174.926 175.900 -0.332 0.000 0.968 58 Y CA -0.994 56.854 58.100 -0.420 0.000 1.123 58 Y CB 1.096 39.366 38.460 -0.316 0.000 1.165 58 Y HN 0.623 nan 8.280 nan 0.000 0.452 59 N N 4.563 122.681 118.700 -0.970 0.000 2.401 59 N HA 0.170 4.910 4.740 0.000 0.000 0.255 59 N C 0.457 175.343 175.510 -1.041 0.000 1.110 59 N CA 0.724 52.999 53.050 -1.291 0.000 0.949 59 N CB 1.635 39.545 38.487 -0.962 0.000 1.110 59 N HN 0.925 nan 8.380 nan 0.000 0.490 60 A N 4.338 126.765 122.820 -0.655 0.000 2.014 60 A HA -0.102 4.218 4.320 0.000 0.000 0.218 60 A C 1.703 179.144 177.584 -0.238 0.000 1.163 60 A CA 1.020 52.873 52.037 -0.307 0.000 0.652 60 A CB -0.148 18.817 19.000 -0.057 0.000 0.808 60 A HN 0.723 nan 8.150 nan 0.000 0.449 61 N N -0.088 118.446 118.700 -0.276 0.000 2.173 61 N HA -0.039 4.701 4.740 0.000 0.000 0.184 61 N C 1.473 176.875 175.510 -0.180 0.000 1.025 61 N CA 1.450 54.394 53.050 -0.177 0.000 0.852 61 N CB -0.118 38.280 38.487 -0.149 0.000 0.998 61 N HN 0.473 nan 8.380 nan 0.000 0.427 62 K N 0.187 120.433 120.400 -0.256 0.000 2.361 62 K HA 0.229 4.549 4.320 0.000 0.000 0.194 62 K C -0.204 176.269 176.600 -0.211 0.000 1.032 62 K CA 0.073 56.242 56.287 -0.195 0.000 1.048 62 K CB 0.555 32.950 32.500 -0.176 0.000 0.842 62 K HN -0.004 nan 8.250 nan 0.000 0.526 63 K N 1.071 121.254 120.400 -0.362 0.000 3.281 63 K HA -0.146 4.174 4.320 0.000 0.000 0.295 63 K C -0.305 176.127 176.600 -0.279 0.000 1.233 63 K CA 1.045 57.118 56.287 -0.356 0.000 0.866 63 K CB -2.188 30.286 32.500 -0.044 0.000 1.265 63 K HN 0.433 nan 8.250 nan 0.000 0.482 64 T N -1.432 112.919 114.554 -0.339 0.000 2.927 64 T HA 0.642 4.992 4.350 0.000 0.000 0.281 64 T C 0.262 174.856 174.700 -0.177 0.000 0.998 64 T CA -0.163 61.849 62.100 -0.147 0.000 1.019 64 T CB 2.087 70.913 68.868 -0.070 0.000 1.061 64 T HN 0.252 nan 8.240 nan 0.000 0.518 65 S N 0.253 115.940 115.700 -0.021 0.000 2.579 65 S HA 0.858 5.328 4.470 0.000 0.000 0.272 65 S C -1.215 173.354 174.600 -0.051 0.000 1.141 65 S CA -1.133 56.971 58.200 -0.160 0.000 0.843 65 S CB 1.457 64.570 63.200 -0.143 0.000 1.122 65 S HN 1.228 nan 8.310 nan 0.000 0.468 66 F N -1.647 118.082 119.950 -0.368 0.000 2.668 66 F HA 0.855 5.382 4.527 0.000 0.000 0.309 66 F C -2.253 173.308 175.800 -0.398 0.000 1.117 66 F CA -1.464 56.396 58.000 -0.233 0.000 0.951 66 F CB 0.675 39.594 39.000 -0.135 0.000 1.323 66 F HN 0.607 nan 8.300 nan 0.000 0.451 67 Y N 0.733 121.108 120.300 0.126 0.000 2.499 67 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 67 Y C -0.748 175.277 175.900 0.207 0.000 0.987 67 Y CA -0.955 57.141 58.100 -0.007 0.000 1.044 67 Y CB 2.428 40.725 38.460 -0.272 0.000 1.245 67 Y HN 0.734 nan 8.280 nan 0.000 0.461 68 N N 1.219 120.179 118.700 0.433 0.000 2.525 68 N HA 0.696 5.436 4.740 0.000 0.000 0.270 68 N C -1.884 173.903 175.510 0.460 0.000 1.321 68 N CA -0.768 52.529 53.050 0.412 0.000 0.797 68 N CB 2.361 41.051 38.487 0.339 0.000 1.529 68 N HN 0.425 nan 8.380 nan 0.000 0.491 69 I N 0.652 121.454 120.570 0.386 0.000 2.439 69 I HA 0.471 4.641 4.170 0.000 0.000 0.285 69 I C 0.172 176.496 176.117 0.344 0.000 1.021 69 I CA -0.708 60.795 61.300 0.338 0.000 1.091 69 I CB 1.737 39.890 38.000 0.255 0.000 1.242 69 I HN 0.530 nan 8.210 nan 0.000 0.439 70 G N 4.327 113.355 108.800 0.381 0.000 2.400 70 G HA2 0.523 4.483 3.960 0.000 0.000 0.301 70 G HA3 0.523 4.483 3.960 0.000 0.000 0.301 70 G C -0.959 174.081 174.900 0.233 0.000 1.154 70 G CA -0.197 45.140 45.100 0.395 0.000 0.852 70 G HN 0.667 nan 8.290 nan 0.000 0.511 71 E N 0.726 121.012 120.200 0.144 0.000 2.274 71 E HA 0.594 4.944 4.350 0.000 0.000 0.269 71 E C -0.253 176.364 176.600 0.030 0.000 0.891 71 E CA -0.727 55.713 56.400 0.067 0.000 0.784 71 E CB 1.639 31.373 29.700 0.056 0.000 1.225 71 E HN 0.793 nan 8.360 nan 0.000 0.412 72 G N 2.576 111.382 108.800 0.009 0.000 2.645 72 G HA2 0.415 4.375 3.960 0.000 0.000 0.292 72 G HA3 0.415 4.375 3.960 0.000 0.000 0.292 72 G C -1.569 173.339 174.900 0.013 0.000 1.415 72 G CA -0.802 44.315 45.100 0.028 0.000 0.785 72 G HN 0.276 nan 8.290 nan 0.000 0.483 73 K N -0.069 120.361 120.400 0.050 0.000 2.183 73 K HA 0.572 4.892 4.320 0.000 0.000 0.274 73 K C -0.252 176.408 176.600 0.101 0.000 1.009 73 K CA -0.718 55.593 56.287 0.041 0.000 0.888 73 K CB 1.637 34.157 32.500 0.034 0.000 1.078 73 K HN 0.351 nan 8.250 nan 0.000 0.459 74 L N 3.848 125.117 121.223 0.075 0.000 2.477 74 L HA 0.036 4.376 4.340 0.000 0.000 0.272 74 L C -0.091 176.855 176.870 0.126 0.000 1.157 74 L CA 0.546 55.474 54.840 0.145 0.000 0.889 74 L CB 0.081 42.196 42.059 0.093 0.000 1.158 74 L HN 0.525 nan 8.230 nan 0.000 0.473 75 E N 2.897 123.186 120.200 0.149 0.000 2.452 75 E HA -0.041 4.309 4.350 0.000 0.000 0.261 75 E C 1.190 177.841 176.600 0.085 0.000 0.987 75 E CA 0.725 57.184 56.400 0.099 0.000 0.926 75 E CB 0.706 30.458 29.700 0.086 0.000 0.934 75 E HN 0.757 nan 8.360 nan 0.000 0.452 76 S N 1.457 117.193 115.700 0.061 0.000 2.423 76 S HA -0.164 4.306 4.470 0.000 0.000 0.231 76 S C 1.711 176.342 174.600 0.051 0.000 1.014 76 S CA 1.149 59.380 58.200 0.052 0.000 0.965 76 S CB -0.128 63.095 63.200 0.038 0.000 0.785 76 S HN 0.451 nan 8.310 nan 0.000 0.495 77 S N 0.596 116.325 115.700 0.048 0.000 2.481 77 S HA 0.487 4.957 4.470 0.000 0.000 0.231 77 S C 1.041 175.668 174.600 0.045 0.000 0.996 77 S CA 0.250 58.474 58.200 0.040 0.000 0.942 77 S CB -0.450 62.769 63.200 0.031 0.000 0.768 77 S HN 1.127 nan 8.310 nan 0.000 0.520 78 G N 0.211 109.047 108.800 0.061 0.000 2.323 78 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 78 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 78 G C -1.884 173.073 174.900 0.094 0.000 1.278 78 G CA -0.743 44.396 45.100 0.065 0.000 0.860 78 G HN 0.285 nan 8.290 nan 0.000 0.504 79 L N 1.485 122.753 121.223 0.075 0.000 2.395 79 L HA 0.654 4.994 4.340 0.000 0.000 0.268 79 L C 0.243 177.142 176.870 0.049 0.000 1.223 79 L CA 0.228 55.125 54.840 0.095 0.000 1.093 79 L CB -0.470 41.604 42.059 0.025 0.000 1.349 79 L HN 0.651 nan 8.230 nan 0.000 0.427 80 Q N 3.474 123.362 119.800 0.146 0.000 2.386 80 Q HA 0.476 4.816 4.340 0.000 0.000 0.274 80 Q C -2.051 174.077 176.000 0.214 0.000 1.011 80 Q CA -0.789 55.044 55.803 0.050 0.000 0.867 80 Q CB 2.062 30.805 28.738 0.009 0.000 1.409 80 Q HN 0.449 nan 8.270 nan 0.000 0.395 81 Y N -1.694 118.651 120.300 0.076 0.000 2.552 81 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 81 Y C -1.272 174.632 175.900 0.007 0.000 1.094 81 Y CA -0.978 57.159 58.100 0.063 0.000 1.028 81 Y CB 1.767 40.296 38.460 0.115 0.000 1.321 81 Y HN 0.322 nan 8.280 nan 0.000 0.456 82 T N 2.784 117.408 114.554 0.116 0.000 2.758 82 T HA 0.777 5.127 4.350 0.000 0.000 0.285 82 T C -0.311 174.377 174.700 -0.020 0.000 0.981 82 T CA -0.374 61.722 62.100 -0.007 0.000 0.965 82 T CB 0.852 69.718 68.868 -0.002 0.000 0.927 82 T HN 0.916 nan 8.240 nan 0.000 0.448 83 A N 3.861 126.549 122.820 -0.220 0.000 2.337 83 A HA 0.730 5.050 4.320 0.000 0.000 0.329 83 A C 0.088 177.575 177.584 -0.162 0.000 1.146 83 A CA -1.023 50.867 52.037 -0.245 0.000 0.800 83 A CB 0.844 19.543 19.000 -0.502 0.000 1.220 83 A HN 0.848 nan 8.150 nan 0.000 0.472 84 K N 0.537 120.922 120.400 -0.025 0.000 2.087 84 K HA 0.663 4.983 4.320 0.000 0.000 0.255 84 K C -1.291 175.402 176.600 0.155 0.000 0.988 84 K CA -0.406 55.887 56.287 0.010 0.000 0.915 84 K CB 0.949 33.425 32.500 -0.041 0.000 1.043 84 K HN 0.763 nan 8.250 nan 0.000 0.457 85 Y N -1.396 118.963 120.300 0.100 0.000 2.421 85 Y HA 0.475 5.025 4.550 0.000 0.000 0.339 85 Y C -1.030 174.943 175.900 0.121 0.000 0.996 85 Y CA -1.289 56.910 58.100 0.164 0.000 1.046 85 Y CB 1.501 40.130 38.460 0.281 0.000 1.226 85 Y HN 0.454 nan 8.280 nan 0.000 0.445 86 K N 1.695 122.245 120.400 0.251 0.000 2.090 86 K HA 0.614 4.934 4.320 0.000 0.000 0.249 86 K C -0.661 176.099 176.600 0.266 0.000 0.995 86 K CA -0.929 55.467 56.287 0.183 0.000 0.914 86 K CB 1.220 33.811 32.500 0.152 0.000 1.057 86 K HN 0.756 nan 8.250 nan 0.000 0.462 87 T N 1.191 115.863 114.554 0.197 0.000 2.824 87 T HA 0.431 4.781 4.350 0.000 0.000 0.280 87 T C -0.486 174.328 174.700 0.189 0.000 0.995 87 T CA -0.831 61.395 62.100 0.209 0.000 1.009 87 T CB 1.112 70.067 68.868 0.145 0.000 0.955 87 T HN 0.445 nan 8.240 nan 0.000 0.452 88 V N 0.251 120.305 119.914 0.232 0.000 3.102 88 V HA 0.844 4.964 4.120 0.000 0.000 0.312 88 V C -0.665 175.518 176.094 0.148 0.000 1.135 88 V CA -1.308 61.109 62.300 0.195 0.000 1.022 88 V CB 2.094 34.068 31.823 0.251 0.000 1.056 88 V HN 0.820 nan 8.190 nan 0.000 0.436 89 D N 1.127 121.555 120.400 0.047 0.000 2.478 89 D HA 0.227 4.867 4.640 0.000 0.000 0.269 89 D C 0.921 176.981 176.300 -0.401 0.000 1.232 89 D CA -0.091 53.846 54.000 -0.105 0.000 1.059 89 D CB 0.787 41.560 40.800 -0.044 0.000 1.104 89 D HN 0.825 nan 8.370 nan 0.000 0.566 90 K N -0.771 119.242 120.400 -0.645 0.000 2.439 90 K HA -0.041 4.279 4.320 0.000 0.000 0.197 90 K C 0.790 177.323 176.600 -0.110 0.000 1.041 90 K CA 0.706 56.486 56.287 -0.845 0.000 0.970 90 K CB -0.164 31.995 32.500 -0.568 0.000 0.773 90 K HN 0.259 nan 8.250 nan 0.000 0.479 91 K N 1.123 121.499 120.400 -0.041 0.000 2.397 91 K HA 0.167 4.487 4.320 0.000 0.000 0.202 91 K C -0.333 176.315 176.600 0.080 0.000 1.022 91 K CA -0.144 56.169 56.287 0.044 0.000 1.141 91 K CB 0.351 32.861 32.500 0.016 0.000 0.857 91 K HN 0.088 nan 8.250 nan 0.000 0.514 92 K N -0.613 119.876 120.400 0.149 0.000 3.446 92 K HA -0.172 4.148 4.320 0.000 0.000 0.312 92 K C -0.163 176.502 176.600 0.108 0.000 1.329 92 K CA 0.522 56.912 56.287 0.173 0.000 0.935 92 K CB -1.646 30.921 32.500 0.111 0.000 1.281 92 K HN 0.387 nan 8.250 nan 0.000 0.457 93 A N 1.108 123.971 122.820 0.072 0.000 2.440 93 A HA 0.381 4.701 4.320 0.000 0.000 0.251 93 A C 0.607 178.235 177.584 0.073 0.000 1.089 93 A CA -0.238 51.833 52.037 0.058 0.000 0.779 93 A CB 0.546 19.569 19.000 0.038 0.000 1.022 93 A HN 0.097 nan 8.150 nan 0.000 0.492 94 V N 4.478 124.432 119.914 0.067 0.000 2.508 94 V HA 0.047 4.167 4.120 0.000 0.000 0.281 94 V C 1.214 177.345 176.094 0.062 0.000 1.041 94 V CA 0.275 62.620 62.300 0.075 0.000 1.016 94 V CB 0.548 32.409 31.823 0.064 0.000 0.984 94 V HN 0.867 nan 8.190 nan 0.000 0.478 95 L N 3.560 124.827 121.223 0.072 0.000 2.200 95 L HA 0.255 4.595 4.340 0.000 0.000 0.200 95 L C 0.732 177.630 176.870 0.046 0.000 1.072 95 L CA 0.865 55.740 54.840 0.058 0.000 0.787 95 L CB -0.041 42.060 42.059 0.069 0.000 0.957 95 L HN 0.520 nan 8.230 nan 0.000 0.459 96 K N 0.131 120.563 120.400 0.053 0.000 2.468 96 K HA 0.314 4.634 4.320 0.000 0.000 0.252 96 K C -0.844 175.777 176.600 0.035 0.000 0.932 96 K CA -0.741 55.566 56.287 0.033 0.000 0.794 96 K CB 2.566 35.079 32.500 0.022 0.000 1.241 96 K HN -0.174 nan 8.250 nan 0.000 0.428 97 E N 0.994 121.203 120.200 0.015 0.000 2.391 97 E HA 0.141 4.491 4.350 0.000 0.000 0.255 97 E C -0.054 176.531 176.600 -0.025 0.000 1.187 97 E CA -0.182 56.222 56.400 0.007 0.000 0.941 97 E CB 0.657 30.357 29.700 -0.001 0.000 1.010 97 E HN 0.698 nan 8.360 nan 0.000 0.458 98 A N 1.561 124.354 122.820 -0.044 0.000 2.498 98 A HA -0.036 4.284 4.320 0.000 0.000 0.239 98 A C 0.187 177.686 177.584 -0.141 0.000 1.068 98 A CA -0.101 51.859 52.037 -0.129 0.000 0.766 98 A CB 0.086 19.012 19.000 -0.123 0.000 1.003 98 A HN 0.433 nan 8.150 nan 0.000 0.497 99 D N 1.732 122.004 120.400 -0.213 0.000 2.339 99 D HA 0.125 4.765 4.640 0.000 0.000 0.241 99 D C 0.762 176.957 176.300 -0.174 0.000 1.183 99 D CA -0.227 53.676 54.000 -0.162 0.000 0.859 99 D CB 0.620 41.331 40.800 -0.150 0.000 1.067 99 D HN 0.492 nan 8.370 nan 0.000 0.484 100 E N 2.998 123.131 120.200 -0.110 0.000 2.472 100 E HA -0.168 4.182 4.350 0.000 0.000 0.200 100 E C 1.479 178.035 176.600 -0.073 0.000 1.046 100 E CA 0.490 56.837 56.400 -0.088 0.000 0.871 100 E CB 0.081 29.747 29.700 -0.056 0.000 0.806 100 E HN 0.681 nan 8.360 nan 0.000 0.533 101 K N 0.493 120.850 120.400 -0.071 0.000 2.366 101 K HA 0.006 4.326 4.320 0.000 0.000 0.198 101 K C 0.497 177.073 176.600 -0.041 0.000 1.044 101 K CA 0.406 56.664 56.287 -0.047 0.000 0.973 101 K CB 0.063 32.541 32.500 -0.036 0.000 0.767 101 K HN -0.025 nan 8.250 nan 0.000 0.475 102 N N 0.675 119.328 118.700 -0.079 0.000 2.466 102 N HA 0.223 4.963 4.740 0.000 0.000 0.294 102 N C -1.154 174.354 175.510 -0.004 0.000 1.129 102 N CA -0.621 52.410 53.050 -0.032 0.000 0.931 102 N CB 1.710 40.154 38.487 -0.072 0.000 1.193 102 N HN 0.272 nan 8.380 nan 0.000 0.500 103 S N -0.092 115.719 115.700 0.185 0.000 2.615 103 S HA 0.556 5.026 4.470 0.000 0.000 0.269 103 S C -1.737 173.064 174.600 0.336 0.000 1.161 103 S CA -0.988 57.335 58.200 0.205 0.000 0.817 103 S CB 1.028 64.262 63.200 0.057 0.000 1.131 103 S HN 0.656 nan 8.310 nan 0.000 0.467 104 Y N -1.515 118.884 120.300 0.166 0.000 2.562 104 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 104 Y C -0.918 174.986 175.900 0.006 0.000 1.045 104 Y CA -0.978 57.143 58.100 0.034 0.000 1.028 104 Y CB 1.420 39.849 38.460 -0.051 0.000 1.297 104 Y HN 0.648 nan 8.280 nan 0.000 0.463 105 T N 4.587 119.185 114.554 0.073 0.000 2.779 105 T HA 0.523 4.873 4.350 0.000 0.000 0.280 105 T C -1.220 173.443 174.700 -0.061 0.000 0.987 105 T CA -0.530 61.546 62.100 -0.040 0.000 0.966 105 T CB 1.134 69.993 68.868 -0.015 0.000 0.933 105 T HN 0.785 nan 8.240 nan 0.000 0.442 106 L N 3.221 124.285 121.223 -0.265 0.000 2.322 106 L HA 0.689 5.029 4.340 0.000 0.000 0.281 106 L C -0.688 175.949 176.870 -0.388 0.000 1.014 106 L CA -0.247 54.381 54.840 -0.353 0.000 0.815 106 L CB 1.536 43.307 42.059 -0.481 0.000 1.247 106 L HN 0.586 nan 8.230 nan 0.000 0.421 107 T N 3.911 118.347 114.554 -0.196 0.000 2.840 107 T HA 0.371 4.721 4.350 0.000 0.000 0.287 107 T C -0.579 174.023 174.700 -0.164 0.000 0.991 107 T CA -0.372 61.640 62.100 -0.147 0.000 0.964 107 T CB 1.626 70.465 68.868 -0.048 0.000 0.954 107 T HN 0.266 nan 8.240 nan 0.000 0.438 108 V N 5.524 125.295 119.914 -0.239 0.000 2.408 108 V HA 0.210 4.330 4.120 0.000 0.000 0.267 108 V C 1.116 177.125 176.094 -0.141 0.000 1.047 108 V CA -0.114 62.011 62.300 -0.292 0.000 0.937 108 V CB 0.540 32.055 31.823 -0.512 0.000 0.999 108 V HN 0.858 nan 8.190 nan 0.000 0.472 109 L N 2.561 123.733 121.223 -0.084 0.000 2.354 109 L HA 0.358 4.699 4.340 0.000 0.000 0.212 109 L C 0.715 177.563 176.870 -0.036 0.000 1.091 109 L CA 0.563 55.386 54.840 -0.029 0.000 0.828 109 L CB 0.257 42.337 42.059 0.036 0.000 0.973 109 L HN 0.667 nan 8.230 nan 0.000 0.461 110 E N -0.323 119.841 120.200 -0.059 0.000 2.380 110 E HA 0.680 5.030 4.350 0.000 0.000 0.281 110 E C -1.824 174.744 176.600 -0.054 0.000 0.999 110 E CA -0.328 56.046 56.400 -0.043 0.000 0.800 110 E CB 2.039 31.718 29.700 -0.035 0.000 1.228 110 E HN 0.041 nan 8.360 nan 0.000 0.436 111 A N 2.984 125.804 122.820 0.000 0.000 2.513 111 A HA 0.701 5.021 4.320 0.000 0.000 0.296 111 A C -1.581 176.067 177.584 0.106 0.000 1.052 111 A CA -0.399 51.670 52.037 0.054 0.000 0.714 111 A CB 1.053 20.135 19.000 0.137 0.000 1.279 111 A HN 0.667 nan 8.150 nan 0.000 0.397 112 D N -0.053 120.432 120.400 0.143 0.000 2.837 112 D HA 0.406 5.046 4.640 0.000 0.000 0.294 112 D C -0.224 176.207 176.300 0.219 0.000 1.158 112 D CA -0.356 53.732 54.000 0.147 0.000 1.073 112 D CB 0.187 41.043 40.800 0.093 0.000 1.419 112 D HN 0.124 nan 8.370 nan 0.000 0.584 113 D N -1.137 119.369 120.400 0.178 0.000 2.310 113 D HA -0.060 4.580 4.640 0.000 0.000 0.212 113 D C 1.369 177.839 176.300 0.283 0.000 0.965 113 D CA 1.561 55.681 54.000 0.200 0.000 0.879 113 D CB 0.061 40.930 40.800 0.116 0.000 0.921 113 D HN 0.405 nan 8.370 nan 0.000 0.510 114 S N -1.881 113.965 115.700 0.243 0.000 2.554 114 S HA 0.237 4.707 4.470 0.000 0.000 0.227 114 S C 0.710 175.453 174.600 0.239 0.000 1.050 114 S CA -0.324 58.023 58.200 0.246 0.000 0.927 114 S CB 1.003 64.294 63.200 0.152 0.000 0.859 114 S HN -0.064 nan 8.310 nan 0.000 0.494 115 S N -0.027 115.818 115.700 0.242 0.000 2.596 115 S HA 0.876 5.346 4.470 0.000 0.000 0.270 115 S C -1.029 173.525 174.600 -0.078 0.000 1.155 115 S CA -0.383 57.895 58.200 0.130 0.000 0.827 115 S CB 1.721 64.959 63.200 0.062 0.000 1.130 115 S HN 0.919 nan 8.310 nan 0.000 0.467 116 A N 0.595 123.216 122.820 -0.331 0.000 2.602 116 A HA 0.892 5.212 4.320 0.000 0.000 0.290 116 A C -2.265 175.174 177.584 -0.242 0.000 1.114 116 A CA -0.620 51.183 52.037 -0.390 0.000 0.683 116 A CB 1.402 19.910 19.000 -0.821 0.000 1.281 116 A HN 0.863 nan 8.150 nan 0.000 0.416 117 L N 1.018 122.147 121.223 -0.157 0.000 2.409 117 L HA 0.803 5.143 4.340 0.000 0.000 0.272 117 L C -0.756 176.096 176.870 -0.031 0.000 0.980 117 L CA -0.472 54.340 54.840 -0.047 0.000 0.826 117 L CB 1.905 43.964 42.059 -0.001 0.000 1.268 117 L HN 1.374 nan 8.230 nan 0.000 0.407 118 V N 1.217 121.150 119.914 0.031 0.000 3.040 118 V HA 0.653 4.773 4.120 0.000 0.000 0.312 118 V C -1.204 174.939 176.094 0.082 0.000 1.115 118 V CA -0.564 61.739 62.300 0.005 0.000 0.998 118 V CB 1.821 33.611 31.823 -0.054 0.000 1.042 118 V HN 0.981 nan 8.190 nan 0.000 0.433 119 H N 3.107 122.111 119.070 -0.110 0.000 2.466 119 H HA 0.697 5.253 4.556 -0.000 0.000 0.338 119 H C -1.698 173.479 175.328 -0.252 0.000 1.091 119 H CA -0.799 55.076 56.048 -0.289 0.000 1.207 119 H CB 1.830 31.380 29.762 -0.353 0.000 1.466 119 H HN 0.766 nan 8.280 nan 0.000 0.493 120 I N 4.626 124.705 120.570 -0.819 0.000 2.466 120 I HA 0.142 4.312 4.170 0.000 0.000 0.289 120 I C -0.452 175.268 176.117 -0.662 0.000 1.026 120 I CA -0.659 60.312 61.300 -0.548 0.000 1.078 120 I CB 1.851 39.618 38.000 -0.389 0.000 1.249 120 I HN 0.488 nan 8.210 nan 0.000 0.429 121 c N 7.547 125.940 118.600 -0.345 0.000 2.258 121 c HA 0.543 5.113 4.570 0.000 0.000 0.321 121 c C -0.307 173.757 174.090 -0.042 0.000 1.168 121 c CA -0.506 55.715 56.329 -0.180 0.000 1.531 121 c CB -0.112 42.381 42.510 -0.029 0.000 2.095 121 c HN 0.593 nan 8.230 nan 0.000 0.449 122 L N 6.470 127.651 121.223 -0.070 0.000 2.292 122 L HA 0.593 4.933 4.340 0.000 0.000 0.284 122 L C -0.008 176.874 176.870 0.021 0.000 1.065 122 L CA 0.442 55.281 54.840 -0.003 0.000 0.806 122 L CB 0.411 42.405 42.059 -0.108 0.000 1.175 122 L HN 0.573 nan 8.230 nan 0.000 0.431 123 R N 4.751 125.302 120.500 0.085 0.000 2.352 123 R HA 0.219 4.559 4.340 0.000 0.000 0.304 123 R C -0.095 176.262 176.300 0.095 0.000 1.104 123 R CA -0.161 55.978 56.100 0.066 0.000 0.991 123 R CB 0.949 31.286 30.300 0.063 0.000 1.140 123 R HN 0.786 nan 8.270 nan 0.000 0.540 124 E N 1.749 121.985 120.200 0.061 0.000 2.526 124 E HA 0.117 4.467 4.350 0.000 0.000 0.208 124 E C 0.297 176.915 176.600 0.030 0.000 0.997 124 E CA -0.029 56.416 56.400 0.076 0.000 0.961 124 E CB 0.687 30.411 29.700 0.041 0.000 1.030 124 E HN 0.672 nan 8.360 nan 0.000 0.483 125 G N 0.287 109.096 108.800 0.015 0.000 3.310 125 G HA2 0.155 4.115 3.960 0.000 0.000 0.176 125 G HA3 0.155 4.115 3.960 0.000 0.000 0.176 125 G C -0.691 174.212 174.900 0.005 0.000 1.307 125 G CA -0.349 44.752 45.100 0.002 0.000 0.935 125 G HN 0.057 nan 8.290 nan 0.000 0.628 126 S N 0.429 116.129 115.700 -0.000 0.000 2.567 126 S HA 0.642 5.112 4.470 0.000 0.000 0.262 126 S C -0.807 173.794 174.600 0.003 0.000 1.237 126 S CA -0.426 57.775 58.200 0.002 0.000 1.093 126 S CB -0.630 62.568 63.200 -0.002 0.000 1.095 126 S HN 0.365 nan 8.310 nan 0.000 0.489 127 K N 2.368 122.772 120.400 0.006 0.000 2.584 127 K HA 0.212 4.532 4.320 0.000 0.000 0.260 127 K C -1.982 174.622 176.600 0.007 0.000 0.949 127 K CA -0.596 55.694 56.287 0.004 0.000 0.888 127 K CB 0.987 33.486 32.500 -0.000 0.000 1.330 127 K HN 0.299 nan 8.250 nan 0.000 0.432 128 D N 2.522 122.926 120.400 0.007 0.000 2.458 128 D HA 0.045 4.685 4.640 0.000 0.000 0.243 128 D C 0.788 177.085 176.300 -0.005 0.000 1.146 128 D CA 0.229 54.232 54.000 0.005 0.000 0.877 128 D CB 0.834 41.639 40.800 0.009 0.000 1.176 128 D HN 0.422 nan 8.370 nan 0.000 0.461 129 L N 1.580 122.793 121.223 -0.017 0.000 2.592 129 L HA 0.217 4.558 4.340 0.000 0.000 0.227 129 L C 1.161 178.012 176.870 -0.033 0.000 1.127 129 L CA 0.119 54.941 54.840 -0.029 0.000 0.884 129 L CB -0.546 41.486 42.059 -0.046 0.000 1.065 129 L HN 0.606 nan 8.230 nan 0.000 0.457 130 G N 0.259 109.041 108.800 -0.029 0.000 2.663 130 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 130 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 130 G C -0.950 173.915 174.900 -0.059 0.000 1.246 130 G CA -1.047 44.041 45.100 -0.019 0.000 0.795 130 G HN 0.045 nan 8.290 nan 0.000 0.627 131 D N -0.359 120.024 120.400 -0.027 0.000 2.455 131 D HA 0.376 5.016 4.640 0.000 0.000 0.241 131 D C 0.352 176.530 176.300 -0.203 0.000 1.138 131 D CA 0.523 54.455 54.000 -0.115 0.000 0.877 131 D CB 1.719 42.557 40.800 0.064 0.000 1.187 131 D HN 0.600 nan 8.370 nan 0.000 0.451 132 L N 3.349 124.317 121.223 -0.426 0.000 2.381 132 L HA 0.355 4.695 4.340 0.000 0.000 0.274 132 L C -1.799 174.857 176.870 -0.357 0.000 0.988 132 L CA -0.706 53.980 54.840 -0.257 0.000 0.824 132 L CB 1.268 43.188 42.059 -0.232 0.000 1.263 132 L HN 0.205 nan 8.230 nan 0.000 0.410 133 Y N 2.310 122.599 120.300 -0.018 0.000 2.352 133 Y HA 0.691 5.241 4.550 0.000 0.000 0.339 133 Y C 0.302 176.328 175.900 0.211 0.000 0.992 133 Y CA -0.545 57.614 58.100 0.099 0.000 1.100 133 Y CB 2.192 40.751 38.460 0.164 0.000 1.192 133 Y HN 0.646 nan 8.280 nan 0.000 0.458 134 T N -0.155 114.612 114.554 0.355 0.000 2.841 134 T HA 0.635 4.985 4.350 0.000 0.000 0.285 134 T C -0.931 173.942 174.700 0.287 0.000 0.991 134 T CA -0.843 61.468 62.100 0.352 0.000 0.966 134 T CB 0.881 69.874 68.868 0.209 0.000 0.962 134 T HN 0.300 nan 8.240 nan 0.000 0.438 135 V N 4.834 124.934 119.914 0.310 0.000 2.498 135 V HA 0.442 4.562 4.120 0.000 0.000 0.279 135 V C 0.076 176.269 176.094 0.165 0.000 1.048 135 V CA -0.549 61.844 62.300 0.155 0.000 0.967 135 V CB 0.671 32.542 31.823 0.079 0.000 0.988 135 V HN 0.789 nan 8.190 nan 0.000 0.473 136 L N 4.864 126.106 121.223 0.033 0.000 2.354 136 L HA 0.835 5.175 4.340 0.000 0.000 0.269 136 L C 0.031 176.970 176.870 0.115 0.000 1.005 136 L CA -0.448 54.408 54.840 0.028 0.000 0.819 136 L CB 2.430 44.266 42.059 -0.373 0.000 1.311 136 L HN 0.770 nan 8.230 nan 0.000 0.423 137 T N -4.287 110.467 114.554 0.333 0.000 2.903 137 T HA 0.364 4.715 4.350 0.000 0.000 0.299 137 T C 0.443 175.410 174.700 0.444 0.000 1.093 137 T CA -0.737 61.576 62.100 0.355 0.000 1.002 137 T CB 1.604 70.601 68.868 0.215 0.000 1.127 137 T HN 0.469 nan 8.240 nan 0.000 0.488 138 H N 0.350 119.591 119.070 0.284 0.000 2.495 138 H HA 0.190 4.746 4.556 -0.000 0.000 0.287 138 H C 0.320 175.722 175.328 0.123 0.000 1.033 138 H CA 0.896 56.946 56.048 0.002 0.000 1.307 138 H CB 0.370 30.011 29.762 -0.203 0.000 1.401 138 H HN 0.515 nan 8.280 nan 0.000 0.555 139 Q N 0.597 120.509 119.800 0.187 0.000 2.309 139 Q HA 0.235 4.575 4.340 0.000 0.000 0.264 139 Q C -0.126 175.684 176.000 -0.316 0.000 1.008 139 Q CA -0.535 55.241 55.803 -0.045 0.000 0.853 139 Q CB 2.495 31.209 28.738 -0.041 0.000 1.314 139 Q HN 0.045 nan 8.270 nan 0.000 0.448 140 K N 1.762 121.640 120.400 -0.870 0.000 2.448 140 K HA -0.074 4.246 4.320 0.000 0.000 0.278 140 K C -0.668 175.710 176.600 -0.371 0.000 1.009 140 K CA 0.324 56.001 56.287 -1.017 0.000 0.995 140 K CB 0.304 32.179 32.500 -1.041 0.000 0.917 140 K HN 0.598 nan 8.250 nan 0.000 0.481 141 D N 0.304 120.581 120.400 -0.205 0.000 2.983 141 D HA -0.213 4.427 4.640 0.000 0.000 0.225 141 D C -0.454 175.821 176.300 -0.042 0.000 1.174 141 D CA 1.370 55.328 54.000 -0.070 0.000 0.831 141 D CB -1.219 39.549 40.800 -0.053 0.000 1.104 141 D HN 0.653 nan 8.370 nan 0.000 0.421 142 A N -0.111 122.689 122.820 -0.033 0.000 2.272 142 A HA 0.499 4.819 4.320 0.000 0.000 0.275 142 A C 0.445 178.060 177.584 0.052 0.000 1.096 142 A CA -0.233 51.809 52.037 0.008 0.000 0.822 142 A CB 0.726 19.738 19.000 0.019 0.000 1.088 142 A HN 0.021 nan 8.150 nan 0.000 0.495 143 E N 0.746 120.977 120.200 0.053 0.000 2.229 143 E HA 0.472 4.822 4.350 0.000 0.000 0.283 143 E C -2.406 174.234 176.600 0.068 0.000 1.030 143 E CA -1.845 54.597 56.400 0.069 0.000 0.836 143 E CB 0.525 30.250 29.700 0.042 0.000 1.068 143 E HN 0.358 nan 8.360 nan 0.000 0.401 144 P HA 0.034 nan 4.420 nan 0.000 0.269 144 P C -0.728 176.575 177.300 0.005 0.000 1.209 144 P CA -0.265 62.855 63.100 0.034 0.000 0.776 144 P CB 0.669 32.360 31.700 -0.016 0.000 0.876 145 S N 1.325 117.031 115.700 0.011 0.000 2.576 145 S HA 0.236 4.706 4.470 0.000 0.000 0.272 145 S C 1.534 176.120 174.600 -0.022 0.000 1.352 145 S CA -0.004 58.199 58.200 0.005 0.000 1.021 145 S CB 0.310 63.523 63.200 0.021 0.000 0.887 145 S HN 0.528 nan 8.310 nan 0.000 0.542 146 A N 1.798 124.606 122.820 -0.019 0.000 1.917 146 A HA -0.167 4.153 4.320 0.000 0.000 0.219 146 A C 2.188 179.752 177.584 -0.035 0.000 1.182 146 A CA 2.004 54.022 52.037 -0.031 0.000 0.633 146 A CB -1.014 17.974 19.000 -0.020 0.000 0.819 146 A HN 0.979 nan 8.150 nan 0.000 0.448 147 K N -0.468 119.920 120.400 -0.020 0.000 2.032 147 K HA -0.114 4.206 4.320 0.000 0.000 0.209 147 K C 1.789 178.367 176.600 -0.036 0.000 1.048 147 K CA 1.753 58.028 56.287 -0.020 0.000 0.927 147 K CB -0.285 32.214 32.500 -0.002 0.000 0.712 147 K HN 0.229 nan 8.250 nan 0.000 0.441 148 V N 1.635 121.524 119.914 -0.042 0.000 2.427 148 V HA -0.208 3.912 4.120 0.000 0.000 0.248 148 V C 2.074 178.104 176.094 -0.107 0.000 1.051 148 V CA 1.746 64.006 62.300 -0.067 0.000 1.048 148 V CB -0.348 31.437 31.823 -0.064 0.000 0.666 148 V HN 0.349 nan 8.190 nan 0.000 0.456 149 K N -0.197 120.132 120.400 -0.118 0.000 2.097 149 K HA -0.154 4.166 4.320 0.000 0.000 0.206 149 K C 2.476 178.999 176.600 -0.128 0.000 1.049 149 K CA 1.533 57.723 56.287 -0.162 0.000 0.933 149 K CB -0.339 32.072 32.500 -0.149 0.000 0.717 149 K HN 0.376 nan 8.250 nan 0.000 0.442 150 S N 0.684 116.332 115.700 -0.087 0.000 2.382 150 S HA -0.139 4.331 4.470 0.000 0.000 0.228 150 S C 2.042 176.602 174.600 -0.067 0.000 1.027 150 S CA 1.189 59.348 58.200 -0.068 0.000 0.991 150 S CB -0.158 63.014 63.200 -0.046 0.000 0.823 150 S HN 0.388 nan 8.310 nan 0.000 0.469 151 A N 0.709 123.490 122.820 -0.065 0.000 1.933 151 A HA -0.003 4.317 4.320 0.000 0.000 0.218 151 A C 2.284 179.829 177.584 -0.065 0.000 1.175 151 A CA 1.645 53.651 52.037 -0.052 0.000 0.628 151 A CB -0.939 18.037 19.000 -0.040 0.000 0.814 151 A HN 0.437 nan 8.150 nan 0.000 0.444 152 V N -0.217 119.632 119.914 -0.107 0.000 2.255 152 V HA -0.267 3.853 4.120 0.000 0.000 0.247 152 V C 2.769 178.800 176.094 -0.105 0.000 1.051 152 V CA 2.601 64.821 62.300 -0.134 0.000 1.018 152 V CB -1.352 30.297 31.823 -0.289 0.000 0.641 152 V HN 0.611 nan 8.190 nan 0.000 0.445 153 T N -0.765 113.729 114.554 -0.099 0.000 2.720 153 T HA -0.226 4.124 4.350 0.000 0.000 0.268 153 T C 1.912 176.578 174.700 -0.057 0.000 1.037 153 T CA 1.334 63.391 62.100 -0.072 0.000 1.144 153 T CB -0.300 68.529 68.868 -0.066 0.000 0.864 153 T HN 0.388 nan 8.240 nan 0.000 0.444 154 Q N 0.778 120.547 119.800 -0.052 0.000 2.291 154 Q HA 0.155 4.496 4.340 0.000 0.000 0.205 154 Q C 2.299 178.277 176.000 -0.037 0.000 0.970 154 Q CA 0.892 56.672 55.803 -0.038 0.000 0.876 154 Q CB -0.576 28.143 28.738 -0.030 0.000 0.935 154 Q HN 0.589 nan 8.270 nan 0.000 0.455 155 A N -0.136 122.653 122.820 -0.052 0.000 2.235 155 A HA 0.332 4.652 4.320 0.000 0.000 0.208 155 A C 1.384 178.916 177.584 -0.087 0.000 1.172 155 A CA 0.839 52.840 52.037 -0.060 0.000 0.786 155 A CB -0.373 18.570 19.000 -0.095 0.000 0.804 155 A HN 0.390 nan 8.150 nan 0.000 0.479 156 G N -1.433 107.325 108.800 -0.070 0.000 2.136 156 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 156 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 156 G C 0.016 174.874 174.900 -0.070 0.000 0.989 156 G CA 0.507 45.572 45.100 -0.058 0.000 0.682 156 G HN 0.477 nan 8.290 nan 0.000 0.522 157 L N -0.993 120.179 121.223 -0.084 0.000 2.298 157 L HA 0.774 5.114 4.340 0.000 0.000 0.268 157 L C 0.143 177.017 176.870 0.005 0.000 1.010 157 L CA -1.212 53.600 54.840 -0.046 0.000 0.812 157 L CB 1.326 43.355 42.059 -0.050 0.000 1.331 157 L HN -0.047 nan 8.230 nan 0.000 0.450 158 Q N 1.042 120.884 119.800 0.070 0.000 2.310 158 Q HA 0.226 4.566 4.340 0.000 0.000 0.270 158 Q C 0.306 176.378 176.000 0.119 0.000 1.025 158 Q CA -0.566 55.265 55.803 0.048 0.000 0.772 158 Q CB 2.662 31.417 28.738 0.028 0.000 1.253 158 Q HN 0.485 nan 8.270 nan 0.000 0.450 159 L N 3.160 124.351 121.223 -0.054 0.000 2.127 159 L HA -0.216 4.124 4.340 0.000 0.000 0.211 159 L C 1.984 178.866 176.870 0.020 0.000 1.089 159 L CA 2.414 57.130 54.840 -0.207 0.000 0.757 159 L CB -0.441 41.399 42.059 -0.365 0.000 0.899 159 L HN 0.745 nan 8.230 nan 0.000 0.434 160 S N -1.749 113.971 115.700 0.033 0.000 2.419 160 S HA -0.214 4.256 4.470 0.000 0.000 0.235 160 S C 1.705 176.362 174.600 0.095 0.000 1.019 160 S CA 1.065 59.296 58.200 0.051 0.000 0.982 160 S CB -0.483 62.732 63.200 0.025 0.000 0.789 160 S HN 0.588 nan 8.310 nan 0.000 0.490 161 Q N -0.133 119.755 119.800 0.148 0.000 2.392 161 Q HA 0.365 4.705 4.340 0.000 0.000 0.203 161 Q C -0.398 175.661 176.000 0.100 0.000 0.917 161 Q CA -0.003 55.858 55.803 0.097 0.000 0.939 161 Q CB -0.210 28.558 28.738 0.050 0.000 1.063 161 Q HN 0.557 nan 8.270 nan 0.000 0.516 162 F N 0.386 120.306 119.950 -0.050 0.000 2.450 162 F HA 0.084 4.611 4.527 0.000 0.000 0.339 162 F C 0.795 176.508 175.800 -0.144 0.000 1.146 162 F CA -0.850 57.105 58.000 -0.074 0.000 1.267 162 F CB 0.528 39.536 39.000 0.013 0.000 1.178 162 F HN -0.342 nan 8.300 nan 0.000 0.585 163 V N 2.613 122.382 119.914 -0.241 0.000 2.432 163 V HA 0.415 4.535 4.120 0.000 0.000 0.271 163 V C 0.668 176.609 176.094 -0.254 0.000 1.046 163 V CA -0.680 61.383 62.300 -0.394 0.000 0.945 163 V CB 0.626 31.899 31.823 -0.918 0.000 0.992 163 V HN 0.874 nan 8.190 nan 0.000 0.471 164 G N 2.640 111.372 108.800 -0.114 0.000 2.476 164 G HA2 0.423 4.383 3.960 0.000 0.000 0.269 164 G HA3 0.423 4.383 3.960 0.000 0.000 0.269 164 G C 0.876 175.737 174.900 -0.065 0.000 1.195 164 G CA 0.347 45.336 45.100 -0.185 0.000 0.843 164 G HN 0.831 nan 8.290 nan 0.000 0.545 165 T N -1.815 112.729 114.554 -0.018 0.000 3.022 165 T HA 0.026 4.376 4.350 0.000 0.000 0.250 165 T C 1.867 176.614 174.700 0.079 0.000 1.060 165 T CA 0.666 62.838 62.100 0.120 0.000 1.013 165 T CB 0.015 69.031 68.868 0.246 0.000 0.982 165 T HN 0.633 nan 8.240 nan 0.000 0.508 166 K N 1.402 121.807 120.400 0.009 0.000 2.209 166 K HA -0.080 4.240 4.320 0.000 0.000 0.204 166 K C 0.787 177.403 176.600 0.028 0.000 1.048 166 K CA 1.527 57.825 56.287 0.020 0.000 0.940 166 K CB -0.167 32.326 32.500 -0.013 0.000 0.729 166 K HN 0.206 nan 8.250 nan 0.000 0.451 167 D N 0.704 121.118 120.400 0.023 0.000 2.363 167 D HA 0.105 4.745 4.640 0.000 0.000 0.214 167 D C 1.279 177.600 176.300 0.035 0.000 1.093 167 D CA 0.168 54.182 54.000 0.024 0.000 0.837 167 D CB 0.387 41.196 40.800 0.014 0.000 0.948 167 D HN 0.222 nan 8.370 nan 0.000 0.507 168 L N -0.230 121.025 121.223 0.054 0.000 2.591 168 L HA 0.194 4.534 4.340 0.000 0.000 0.228 168 L C 1.189 178.098 176.870 0.065 0.000 1.133 168 L CA 0.217 55.095 54.840 0.065 0.000 0.880 168 L CB -0.056 42.062 42.059 0.098 0.000 1.033 168 L HN 0.062 nan 8.230 nan 0.000 0.450 169 G N 0.144 108.974 108.800 0.050 0.000 2.212 169 G HA2 -0.246 3.714 3.960 0.000 0.000 0.255 169 G HA3 -0.246 3.714 3.960 0.000 0.000 0.255 169 G C 0.136 175.043 174.900 0.012 0.000 1.062 169 G CA -0.140 44.983 45.100 0.038 0.000 0.815 169 G HN 0.307 nan 8.290 nan 0.000 0.497 170 c N 0.518 119.094 118.600 -0.041 0.000 2.604 170 c HA 0.622 5.192 4.570 0.000 0.000 0.396 170 c C 0.568 174.346 174.090 -0.520 0.000 1.282 170 c CA -0.434 55.739 56.329 -0.260 0.000 2.292 170 c CB 1.238 43.578 42.510 -0.285 0.000 2.633 170 c HN 0.594 nan 8.230 nan 0.000 0.620 171 Q N 1.248 120.410 119.800 -1.064 0.000 2.333 171 Q HA 0.485 4.825 4.340 0.000 0.000 0.267 171 Q C -1.361 174.206 176.000 -0.721 0.000 1.012 171 Q CA -0.261 55.055 55.803 -0.811 0.000 0.824 171 Q CB 2.127 30.349 28.738 -0.859 0.000 1.290 171 Q HN 0.723 nan 8.270 nan 0.000 0.449 172 Y N -0.038 120.166 120.300 -0.160 0.000 2.602 172 Y HA 0.282 4.832 4.550 -0.000 0.000 0.330 172 Y C 0.275 175.958 175.900 -0.363 0.000 1.114 172 Y CA -0.938 57.025 58.100 -0.228 0.000 1.182 172 Y CB 1.306 39.757 38.460 -0.015 0.000 1.305 172 Y HN 0.409 nan 8.280 nan 0.000 0.502 173 D N 0.667 120.767 120.400 -0.500 0.000 2.434 173 D HA 0.160 4.800 4.640 0.000 0.000 0.275 173 D C -0.317 175.958 176.300 -0.042 0.000 1.172 173 D CA -0.125 53.745 54.000 -0.217 0.000 0.916 173 D CB 0.302 41.006 40.800 -0.161 0.000 1.041 173 D HN 0.513 nan 8.370 nan 0.000 0.501 174 D N 1.423 121.838 120.400 0.024 0.000 2.264 174 D HA -0.153 4.487 4.640 0.000 0.000 0.208 174 D C 1.598 177.924 176.300 0.044 0.000 0.966 174 D CA 0.639 54.662 54.000 0.039 0.000 0.864 174 D CB 0.284 41.118 40.800 0.056 0.000 0.933 174 D HN 0.562 nan 8.370 nan 0.000 0.499 175 Q N -0.485 119.355 119.800 0.066 0.000 2.084 175 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 175 Q C 2.072 178.128 176.000 0.094 0.000 0.978 175 Q CA 1.007 56.849 55.803 0.064 0.000 0.844 175 Q CB -0.234 28.545 28.738 0.068 0.000 0.898 175 Q HN 0.261 nan 8.270 nan 0.000 0.426 176 F N 1.177 121.138 119.950 0.019 0.000 2.095 176 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 176 F C 2.243 178.072 175.800 0.049 0.000 1.104 176 F CA 2.122 60.158 58.000 0.059 0.000 1.232 176 F CB -0.559 38.559 39.000 0.197 0.000 0.987 176 F HN 0.202 nan 8.300 nan 0.000 0.475 177 T N -3.366 111.219 114.554 0.052 0.000 3.118 177 T HA 0.005 4.355 4.350 0.000 0.000 0.260 177 T C 1.813 176.428 174.700 -0.142 0.000 1.139 177 T CA 0.992 63.039 62.100 -0.088 0.000 1.085 177 T CB -0.318 68.526 68.868 -0.039 0.000 0.934 177 T HN 0.203 nan 8.240 nan 0.000 0.518 178 S N 0.471 116.106 115.700 -0.108 0.000 2.524 178 S HA 0.383 4.853 4.470 0.000 0.000 0.216 178 S C 0.852 175.382 174.600 -0.117 0.000 0.987 178 S CA -0.394 57.744 58.200 -0.104 0.000 0.909 178 S CB -0.285 62.876 63.200 -0.065 0.000 0.781 178 S HN 0.451 nan 8.310 nan 0.000 0.521 179 L N 0.000 121.132 121.223 -0.152 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.752 54.840 -0.146 0.000 0.813 179 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502