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 1yed_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVKLQQSGPE LVRPGTSVKL ScKTSGYIFT SYWIHWLKQS SGQGLEWIAR DATA SEQUENCE IPGTGGTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFTTM DATA SEQUENCE DYWGQGTLVT VSSXXAKTTP PSVYPLAPGS AAQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPRDC 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 0.000 177.507 177.584 -0.129 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 V N 3.335 123.085 119.914 -0.274 0.000 2.461 2 V HA 0.556 4.676 4.120 0.000 0.000 0.275 2 V C 0.025 175.921 176.094 -0.329 0.000 1.047 2 V CA -0.338 61.711 62.300 -0.417 0.000 0.955 2 V CB 1.148 32.335 31.823 -1.059 0.000 0.988 2 V HN 0.727 nan 8.190 nan 0.000 0.471 3 K N 4.518 124.827 120.400 -0.152 0.000 2.468 3 K HA 0.665 4.985 4.320 0.000 0.000 0.252 3 K C -1.623 174.973 176.600 -0.007 0.000 0.932 3 K CA -0.755 55.494 56.287 -0.063 0.000 0.794 3 K CB 2.842 35.319 32.500 -0.038 0.000 1.241 3 K HN 0.416 nan 8.250 nan 0.000 0.428 4 L N 2.609 123.847 121.223 0.026 0.000 2.372 4 L HA 0.347 4.687 4.340 0.000 0.000 0.274 4 L C -0.675 176.217 176.870 0.037 0.000 0.988 4 L CA -0.184 54.680 54.840 0.039 0.000 0.833 4 L CB 1.810 43.898 42.059 0.048 0.000 1.236 4 L HN 0.423 nan 8.230 nan 0.000 0.410 5 Q N 3.398 123.208 119.800 0.016 0.000 2.331 5 Q HA 0.563 4.903 4.340 0.000 0.000 0.267 5 Q C -1.096 174.919 176.000 0.024 0.000 1.006 5 Q CA -0.660 55.157 55.803 0.022 0.000 0.818 5 Q CB 2.625 31.367 28.738 0.006 0.000 1.276 5 Q HN 0.513 nan 8.270 nan 0.000 0.450 6 Q N 0.517 120.348 119.800 0.051 0.000 2.241 6 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 6 Q C -0.294 175.750 176.000 0.072 0.000 1.014 6 Q CA -0.614 55.233 55.803 0.075 0.000 0.885 6 Q CB 2.000 30.802 28.738 0.107 0.000 1.311 6 Q HN 0.585 nan 8.270 nan 0.000 0.461 7 S N -0.430 115.328 115.700 0.096 0.000 2.580 7 S HA 0.244 4.714 4.470 0.000 0.000 0.261 7 S C 0.253 174.884 174.600 0.053 0.000 1.366 7 S CA 0.066 58.311 58.200 0.076 0.000 0.996 7 S CB 0.169 63.427 63.200 0.096 0.000 0.902 7 S HN 0.638 nan 8.310 nan 0.000 0.566 8 G N 1.098 109.916 108.800 0.030 0.000 2.547 8 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 8 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 8 G C -2.849 172.050 174.900 -0.002 0.000 1.211 8 G CA -1.506 43.598 45.100 0.006 0.000 0.950 8 G HN 0.594 nan 8.290 nan 0.000 0.504 9 P HA 0.119 nan 4.420 nan 0.000 0.261 9 P C -0.387 176.886 177.300 -0.045 0.000 1.203 9 P CA 0.376 63.450 63.100 -0.042 0.000 0.767 9 P CB 0.596 32.248 31.700 -0.081 0.000 0.785 10 E N 2.794 122.981 120.200 -0.021 0.000 2.216 10 E HA 0.354 4.704 4.350 0.000 0.000 0.279 10 E C -0.509 176.078 176.600 -0.022 0.000 0.997 10 E CA -0.606 55.782 56.400 -0.019 0.000 0.817 10 E CB 1.556 31.254 29.700 -0.004 0.000 1.096 10 E HN 0.393 nan 8.360 nan 0.000 0.393 11 L N 3.847 125.056 121.223 -0.023 0.000 2.342 11 L HA 0.406 4.746 4.340 0.000 0.000 0.276 11 L C -0.928 175.951 176.870 0.015 0.000 0.997 11 L CA -0.817 54.017 54.840 -0.010 0.000 0.838 11 L CB 1.202 43.248 42.059 -0.022 0.000 1.224 11 L HN 0.287 nan 8.230 nan 0.000 0.416 12 V N 1.955 121.888 119.914 0.031 0.000 2.823 12 V HA 0.666 4.786 4.120 0.000 0.000 0.312 12 V C -0.415 175.707 176.094 0.048 0.000 1.072 12 V CA -1.087 61.232 62.300 0.031 0.000 0.937 12 V CB 1.843 33.677 31.823 0.018 0.000 1.013 12 V HN 0.671 nan 8.190 nan 0.000 0.430 13 R N 2.466 122.991 120.500 0.042 0.000 2.490 13 R HA 0.478 4.818 4.340 0.000 0.000 0.280 13 R C -2.581 173.742 176.300 0.037 0.000 1.077 13 R CA -2.487 53.640 56.100 0.046 0.000 1.065 13 R CB -0.056 30.266 30.300 0.038 0.000 1.003 13 R HN 0.543 nan 8.270 nan 0.000 0.470 14 P HA -0.047 nan 4.420 nan 0.000 0.267 14 P C 0.814 178.128 177.300 0.022 0.000 1.201 14 P CA 1.027 64.148 63.100 0.034 0.000 0.775 14 P CB 0.446 32.168 31.700 0.036 0.000 0.854 15 G N 0.101 108.911 108.800 0.017 0.000 2.328 15 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 15 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 15 G C 0.712 175.613 174.900 0.002 0.000 1.014 15 G CA 0.992 46.097 45.100 0.008 0.000 0.620 15 G HN 0.836 nan 8.290 nan 0.000 0.530 16 T N -2.431 112.125 114.554 0.004 0.000 3.225 16 T HA 0.656 5.006 4.350 0.000 0.000 0.347 16 T C 0.512 175.204 174.700 -0.012 0.000 1.254 16 T CA 0.882 62.980 62.100 -0.004 0.000 0.950 16 T CB 1.559 70.427 68.868 0.000 0.000 1.873 16 T HN 1.509 nan 8.240 nan 0.000 0.563 17 S N -1.237 114.451 115.700 -0.020 0.000 2.550 17 S HA 0.629 5.099 4.470 0.000 0.000 0.270 17 S C -1.451 173.125 174.600 -0.041 0.000 1.145 17 S CA -0.526 57.653 58.200 -0.035 0.000 0.852 17 S CB 1.244 64.419 63.200 -0.042 0.000 1.119 17 S HN 1.161 nan 8.310 nan 0.000 0.465 18 V N 1.153 121.031 119.914 -0.061 0.000 3.078 18 V HA 0.741 4.861 4.120 0.000 0.000 0.311 18 V C -0.857 175.185 176.094 -0.087 0.000 1.138 18 V CA -0.999 61.263 62.300 -0.063 0.000 1.007 18 V CB 1.939 33.724 31.823 -0.063 0.000 1.045 18 V HN 0.909 nan 8.190 nan 0.000 0.432 19 K N 2.261 122.623 120.400 -0.063 0.000 2.579 19 K HA 0.651 4.971 4.320 0.000 0.000 0.250 19 K C -1.405 175.199 176.600 0.006 0.000 0.952 19 K CA -0.590 55.665 56.287 -0.054 0.000 0.857 19 K CB 1.490 33.962 32.500 -0.047 0.000 1.123 19 K HN 0.778 nan 8.250 nan 0.000 0.433 20 L N 2.023 123.222 121.223 -0.040 0.000 2.439 20 L HA 0.484 4.824 4.340 0.000 0.000 0.259 20 L C 0.268 177.257 176.870 0.198 0.000 1.129 20 L CA -0.719 54.151 54.840 0.050 0.000 0.803 20 L CB 1.542 43.590 42.059 -0.017 0.000 1.161 20 L HN 0.699 nan 8.230 nan 0.000 0.462 21 S N -0.543 115.317 115.700 0.265 0.000 2.549 21 S HA 0.528 4.998 4.470 0.000 0.000 0.280 21 S C -1.122 173.590 174.600 0.186 0.000 1.109 21 S CA -0.838 57.462 58.200 0.166 0.000 0.905 21 S CB 1.773 64.989 63.200 0.027 0.000 1.081 21 S HN 0.690 nan 8.310 nan 0.000 0.477 22 c N 3.437 122.084 118.600 0.078 0.000 2.407 22 c HA 0.623 5.193 4.570 0.000 0.000 0.328 22 c C -0.383 173.665 174.090 -0.070 0.000 1.137 22 c CA -0.496 55.826 56.329 -0.012 0.000 1.390 22 c CB -0.176 42.236 42.510 -0.164 0.000 1.989 22 c HN 1.013 nan 8.230 nan 0.000 0.432 23 K N 4.919 125.271 120.400 -0.080 0.000 2.264 23 K HA 0.414 4.734 4.320 0.000 0.000 0.277 23 K C 0.447 176.998 176.600 -0.082 0.000 1.067 23 K CA 0.101 56.312 56.287 -0.127 0.000 0.900 23 K CB 0.924 33.357 32.500 -0.112 0.000 1.124 23 K HN 0.853 nan 8.250 nan 0.000 0.469 24 T N 0.292 114.782 114.554 -0.106 0.000 2.902 24 T HA 0.527 4.877 4.350 0.000 0.000 0.280 24 T C -0.257 174.370 174.700 -0.121 0.000 0.992 24 T CA -0.676 61.413 62.100 -0.017 0.000 1.015 24 T CB 1.241 70.207 68.868 0.164 0.000 1.044 24 T HN 0.576 nan 8.240 nan 0.000 0.520 25 S N -1.076 114.581 115.700 -0.072 0.000 2.578 25 S HA 0.630 5.100 4.470 0.000 0.000 0.285 25 S C 0.474 175.041 174.600 -0.055 0.000 1.126 25 S CA -0.310 57.828 58.200 -0.104 0.000 0.878 25 S CB 0.939 64.088 63.200 -0.085 0.000 1.091 25 S HN 2.273 nan 8.310 nan 0.000 0.450 26 G N 0.587 109.346 108.800 -0.068 0.000 2.232 26 G HA2 -0.115 3.845 3.960 0.000 0.000 0.226 26 G HA3 -0.115 3.845 3.960 0.000 0.000 0.226 26 G C -0.286 174.632 174.900 0.031 0.000 0.996 26 G CA 0.662 45.741 45.100 -0.034 0.000 0.626 26 G HN 2.156 nan 8.290 nan 0.000 0.509 27 Y N -1.059 119.188 120.300 -0.088 0.000 2.638 27 Y HA 0.789 5.339 4.550 0.000 0.000 0.339 27 Y C -0.187 175.736 175.900 0.039 0.000 1.084 27 Y CA -1.957 56.107 58.100 -0.059 0.000 1.068 27 Y CB 1.094 39.445 38.460 -0.181 0.000 1.294 27 Y HN 0.294 nan 8.280 nan 0.000 0.480 28 I N 4.544 125.155 120.570 0.068 0.000 2.293 28 I HA 0.083 4.253 4.170 0.000 0.000 0.299 28 I C 0.658 176.761 176.117 -0.024 0.000 1.153 28 I CA -0.112 61.199 61.300 0.018 0.000 1.302 28 I CB -0.283 37.806 38.000 0.148 0.000 1.460 28 I HN 0.862 nan 8.210 nan 0.000 0.552 29 F N 5.013 124.647 119.950 -0.526 0.000 2.064 29 F HA -0.430 4.097 4.527 0.000 0.000 0.292 29 F C 2.510 178.317 175.800 0.011 0.000 1.107 29 F CA 2.837 60.608 58.000 -0.380 0.000 1.243 29 F CB -0.795 38.038 39.000 -0.279 0.000 0.949 29 F HN 0.587 nan 8.300 nan 0.000 0.506 30 T N -3.366 111.148 114.554 -0.067 0.000 3.098 30 T HA -0.069 4.281 4.350 0.000 0.000 0.266 30 T C 1.847 176.463 174.700 -0.140 0.000 1.145 30 T CA 1.121 63.116 62.100 -0.175 0.000 1.092 30 T CB -0.497 68.340 68.868 -0.052 0.000 0.908 30 T HN 0.249 nan 8.240 nan 0.000 0.526 31 S N 0.338 116.036 115.700 -0.003 0.000 2.605 31 S HA 0.361 4.831 4.470 0.000 0.000 0.217 31 S C -0.878 173.509 174.600 -0.354 0.000 0.958 31 S CA -0.588 57.518 58.200 -0.156 0.000 0.919 31 S CB -0.165 62.944 63.200 -0.152 0.000 0.780 31 S HN 0.630 nan 8.310 nan 0.000 0.507 32 Y N -1.365 118.907 120.300 -0.047 0.000 2.562 32 Y HA 0.415 4.966 4.550 0.000 0.000 0.345 32 Y C -0.910 174.954 175.900 -0.059 0.000 1.045 32 Y CA -1.709 56.393 58.100 0.003 0.000 1.028 32 Y CB 0.743 39.256 38.460 0.088 0.000 1.297 32 Y HN 0.109 nan 8.280 nan 0.000 0.463 33 W N 3.087 124.504 121.300 0.196 0.000 2.261 33 W HA 0.604 5.264 4.660 0.000 0.000 0.323 33 W C -0.586 176.023 176.519 0.150 0.000 1.243 33 W CA -0.082 57.331 57.345 0.113 0.000 1.210 33 W CB 0.580 30.111 29.460 0.118 0.000 1.149 33 W HN 0.183 nan 8.180 nan 0.000 0.562 34 I N 3.465 124.214 120.570 0.298 0.000 2.389 34 I HA 0.165 4.335 4.170 0.000 0.000 0.288 34 I C -0.551 175.647 176.117 0.136 0.000 0.999 34 I CA -0.981 60.433 61.300 0.189 0.000 1.129 34 I CB 0.948 38.997 38.000 0.082 0.000 1.288 34 I HN 0.345 nan 8.210 nan 0.000 0.444 35 H N 4.298 123.362 119.070 -0.009 0.000 2.463 35 H HA 0.403 4.959 4.556 0.000 0.000 0.332 35 H C -1.435 173.772 175.328 -0.202 0.000 1.127 35 H CA -0.318 55.720 56.048 -0.017 0.000 1.238 35 H CB 1.046 30.828 29.762 0.033 0.000 1.478 35 H HN 0.410 nan 8.280 nan 0.000 0.499 36 W N 2.677 123.916 121.300 -0.102 0.000 2.587 36 W HA 0.527 5.187 4.660 0.000 0.000 0.324 36 W C -1.194 175.246 176.519 -0.131 0.000 1.040 36 W CA -0.540 56.758 57.345 -0.078 0.000 1.222 36 W CB 1.080 30.474 29.460 -0.110 0.000 1.381 36 W HN 0.270 nan 8.180 nan 0.000 0.483 37 L N 2.725 124.128 121.223 0.300 0.000 2.323 37 L HA 0.545 4.886 4.340 0.000 0.000 0.265 37 L C -0.317 176.699 176.870 0.243 0.000 1.012 37 L CA -1.267 53.717 54.840 0.241 0.000 0.820 37 L CB 1.840 44.123 42.059 0.373 0.000 1.334 37 L HN 0.254 nan 8.230 nan 0.000 0.427 38 K N 1.690 122.140 120.400 0.084 0.000 2.358 38 K HA 0.455 4.775 4.320 0.000 0.000 0.260 38 K C -1.122 175.453 176.600 -0.041 0.000 0.956 38 K CA -0.510 55.704 56.287 -0.121 0.000 0.834 38 K CB 1.244 33.689 32.500 -0.091 0.000 1.102 38 K HN 0.664 nan 8.250 nan 0.000 0.431 39 Q N 3.322 123.046 119.800 -0.128 0.000 2.508 39 Q HA 0.208 4.548 4.340 0.000 0.000 0.247 39 Q C -1.331 174.620 176.000 -0.082 0.000 1.047 39 Q CA -0.351 55.450 55.803 -0.004 0.000 0.783 39 Q CB 1.524 30.353 28.738 0.152 0.000 1.172 39 Q HN 0.583 nan 8.270 nan 0.000 0.515 40 S N 1.653 117.330 115.700 -0.037 0.000 2.722 40 S HA 0.517 4.987 4.470 0.000 0.000 0.292 40 S C -0.461 174.147 174.600 0.012 0.000 1.135 40 S CA -0.490 57.695 58.200 -0.025 0.000 1.003 40 S CB 1.725 64.932 63.200 0.011 0.000 1.067 40 S HN 0.601 nan 8.310 nan 0.000 0.546 41 S N 0.465 116.177 115.700 0.020 0.000 2.586 41 S HA 0.558 5.028 4.470 0.000 0.000 0.274 41 S C 1.189 175.811 174.600 0.036 0.000 1.281 41 S CA 0.567 58.785 58.200 0.031 0.000 1.035 41 S CB 0.079 63.300 63.200 0.036 0.000 0.962 41 S HN 1.446 nan 8.310 nan 0.000 0.512 42 G N 3.938 112.759 108.800 0.035 0.000 5.431 42 G HA2 -0.408 3.552 3.960 0.000 0.000 0.322 42 G HA3 -0.408 3.552 3.960 0.000 0.000 0.322 42 G C 0.958 175.882 174.900 0.040 0.000 1.370 42 G CA 0.938 46.059 45.100 0.035 0.000 0.963 42 G HN 0.706 nan 8.290 nan 0.000 0.797 43 Q N 0.552 120.381 119.800 0.047 0.000 1.998 43 Q HA 0.214 4.554 4.340 0.000 0.000 0.209 43 Q C 1.669 177.708 176.000 0.064 0.000 1.002 43 Q CA 1.728 57.567 55.803 0.061 0.000 0.858 43 Q CB -0.632 28.153 28.738 0.077 0.000 0.932 43 Q HN 2.276 nan 8.270 nan 0.000 0.416 44 G N 0.739 109.574 108.800 0.060 0.000 3.168 44 G HA2 -0.237 3.723 3.960 0.000 0.000 0.268 44 G HA3 -0.237 3.723 3.960 0.000 0.000 0.268 44 G C -0.516 174.429 174.900 0.075 0.000 0.800 44 G CA -0.016 45.119 45.100 0.058 0.000 0.765 44 G HN 0.414 nan 8.290 nan 0.000 0.368 45 L N 0.005 121.280 121.223 0.086 0.000 3.181 45 L HA -0.193 4.147 4.340 0.000 0.000 0.603 45 L C 0.556 177.509 176.870 0.137 0.000 1.006 45 L CA 1.247 56.152 54.840 0.108 0.000 1.280 45 L CB -0.496 41.610 42.059 0.078 0.000 1.439 45 L HN 0.856 nan 8.230 nan 0.000 0.722 46 E N 2.419 122.720 120.200 0.169 0.000 2.266 46 E HA 0.283 4.633 4.350 0.000 0.000 0.268 46 E C -0.923 175.803 176.600 0.210 0.000 0.879 46 E CA -0.866 55.674 56.400 0.233 0.000 0.762 46 E CB 1.926 31.834 29.700 0.346 0.000 1.199 46 E HN 0.383 nan 8.360 nan 0.000 0.422 47 W N 4.408 125.752 121.300 0.073 0.000 2.335 47 W HA 0.298 4.958 4.660 0.000 0.000 0.306 47 W C -0.114 176.404 176.519 -0.002 0.000 1.216 47 W CA -0.166 57.197 57.345 0.029 0.000 1.237 47 W CB 0.391 29.855 29.460 0.006 0.000 1.243 47 W HN 0.621 nan 8.180 nan 0.000 0.493 48 I N 4.391 124.529 120.570 -0.719 0.000 2.499 48 I HA 0.285 4.455 4.170 0.000 0.000 0.243 48 I C 1.129 176.727 176.117 -0.864 0.000 1.085 48 I CA 0.707 61.525 61.300 -0.803 0.000 1.422 48 I CB -0.359 37.218 38.000 -0.704 0.000 1.165 48 I HN 0.505 nan 8.210 nan 0.000 0.440 49 A N 0.514 122.654 122.820 -1.134 0.000 2.515 49 A HA 0.724 5.044 4.320 0.000 0.000 0.292 49 A C -1.294 175.949 177.584 -0.568 0.000 1.065 49 A CA -0.704 50.788 52.037 -0.907 0.000 0.641 49 A CB 1.210 19.925 19.000 -0.475 0.000 1.306 49 A HN 0.269 nan 8.150 nan 0.000 0.441 50 R N 0.083 120.445 120.500 -0.230 0.000 2.739 50 R HA 0.896 5.236 4.340 0.000 0.000 0.271 50 R C -1.071 175.363 176.300 0.223 0.000 1.010 50 R CA -0.553 55.541 56.100 -0.010 0.000 0.897 50 R CB 1.517 31.698 30.300 -0.198 0.000 1.236 50 R HN 1.091 nan 8.270 nan 0.000 0.466 51 I N 0.148 120.928 120.570 0.350 0.000 3.939 51 I HA 0.576 4.746 4.170 0.000 0.000 0.268 51 I C -2.479 173.667 176.117 0.048 0.000 1.087 51 I CA -1.974 59.491 61.300 0.276 0.000 1.350 51 I CB 2.877 40.964 38.000 0.145 0.000 1.285 51 I HN 0.559 nan 8.210 nan 0.000 0.417 52 P HA 0.249 nan 4.420 nan 0.000 0.524 52 P C 0.602 177.771 177.300 -0.218 0.000 1.093 52 P CA 0.459 63.361 63.100 -0.330 0.000 2.373 52 P CB 1.072 32.285 31.700 -0.812 0.000 1.201 53 G N 0.631 109.273 108.800 -0.265 0.000 2.433 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 53 G C 1.325 176.144 174.900 -0.134 0.000 1.186 53 G CA 2.143 47.139 45.100 -0.173 0.000 0.779 53 G HN 0.370 nan 8.290 nan 0.000 0.543 54 T N -3.219 111.230 114.554 -0.175 0.000 3.040 54 T HA 0.400 4.750 4.350 0.000 0.000 0.250 54 T C 1.861 176.512 174.700 -0.083 0.000 1.058 54 T CA 0.934 62.967 62.100 -0.113 0.000 0.988 54 T CB 0.375 69.177 68.868 -0.111 0.000 0.993 54 T HN 1.409 nan 8.240 nan 0.000 0.519 55 G N 1.016 109.753 108.800 -0.104 0.000 2.155 55 G HA2 -0.101 3.859 3.960 0.000 0.000 0.257 55 G HA3 -0.101 3.859 3.960 0.000 0.000 0.257 55 G C 0.396 175.282 174.900 -0.023 0.000 0.983 55 G CA -0.179 44.894 45.100 -0.044 0.000 0.676 55 G HN 1.065 nan 8.290 nan 0.000 0.528 56 G N 0.225 108.994 108.800 -0.052 0.000 2.370 56 G HA2 0.673 4.633 3.960 0.000 0.000 0.272 56 G HA3 0.673 4.633 3.960 0.000 0.000 0.272 56 G C 0.387 175.370 174.900 0.137 0.000 1.208 56 G CA 0.887 46.006 45.100 0.031 0.000 0.856 56 G HN 1.191 nan 8.290 nan 0.000 0.500 57 T N -0.869 113.735 114.554 0.084 0.000 2.938 57 T HA 0.722 5.072 4.350 0.000 0.000 0.285 57 T C -1.115 173.527 174.700 -0.096 0.000 1.028 57 T CA -0.871 61.265 62.100 0.059 0.000 1.005 57 T CB 1.740 70.517 68.868 -0.153 0.000 1.157 57 T HN 0.411 nan 8.240 nan 0.000 0.550 58 Y N -0.671 119.525 120.300 -0.173 0.000 2.441 58 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 58 Y C -1.456 174.315 175.900 -0.215 0.000 1.061 58 Y CA -1.074 57.007 58.100 -0.031 0.000 1.032 58 Y CB 1.986 40.503 38.460 0.095 0.000 1.266 58 Y HN 0.687 nan 8.280 nan 0.000 0.441 59 Y N 1.666 122.145 120.300 0.297 0.000 2.409 59 Y HA 0.304 4.854 4.550 0.000 0.000 0.343 59 Y C 0.066 176.156 175.900 0.316 0.000 0.973 59 Y CA -1.386 56.831 58.100 0.194 0.000 1.064 59 Y CB 1.425 39.955 38.460 0.116 0.000 1.207 59 Y HN 0.562 nan 8.280 nan 0.000 0.452 60 N N 3.240 122.223 118.700 0.471 0.000 2.454 60 N HA -0.068 4.673 4.740 0.000 0.000 0.260 60 N C 1.002 176.762 175.510 0.416 0.000 1.218 60 N CA 0.305 53.694 53.050 0.565 0.000 0.904 60 N CB 0.803 39.655 38.487 0.610 0.000 1.065 60 N HN 0.863 nan 8.380 nan 0.000 0.462 61 E N 3.412 123.797 120.200 0.308 0.000 2.187 61 E HA -0.313 4.037 4.350 0.000 0.000 0.199 61 E C 0.980 177.660 176.600 0.132 0.000 1.004 61 E CA 1.119 57.636 56.400 0.195 0.000 0.813 61 E CB -0.171 29.612 29.700 0.138 0.000 0.736 61 E HN 0.692 nan 8.360 nan 0.000 0.468 62 K N 0.284 120.760 120.400 0.126 0.000 2.280 62 K HA -0.093 4.227 4.320 0.000 0.000 0.202 62 K C 0.745 177.175 176.600 -0.284 0.000 1.047 62 K CA 0.919 57.146 56.287 -0.100 0.000 0.942 62 K CB 0.018 32.406 32.500 -0.187 0.000 0.739 62 K HN 0.122 nan 8.250 nan 0.000 0.457 63 F N 0.683 120.684 119.950 0.085 0.000 2.654 63 F HA 0.277 4.804 4.527 0.000 0.000 0.303 63 F C 0.107 175.914 175.800 0.011 0.000 1.099 63 F CA -0.468 57.565 58.000 0.055 0.000 1.270 63 F CB 0.543 39.584 39.000 0.069 0.000 1.024 63 F HN -0.310 nan 8.300 nan 0.000 0.548 64 K N 0.873 121.349 120.400 0.126 0.000 2.382 64 K HA 0.364 4.684 4.320 0.000 0.000 0.286 64 K C 1.050 177.607 176.600 -0.071 0.000 1.062 64 K CA 0.899 57.173 56.287 -0.021 0.000 1.000 64 K CB -0.065 32.440 32.500 0.009 0.000 0.954 64 K HN 0.438 nan 8.250 nan 0.000 0.470 65 G N 3.236 111.953 108.800 -0.139 0.000 2.184 65 G HA2 -0.237 3.723 3.960 0.000 0.000 0.206 65 G HA3 -0.237 3.723 3.960 0.000 0.000 0.206 65 G C 0.674 175.537 174.900 -0.062 0.000 0.995 65 G CA 0.444 45.483 45.100 -0.103 0.000 0.651 65 G HN 0.605 nan 8.290 nan 0.000 0.511 66 K N 0.486 120.871 120.400 -0.025 0.000 2.312 66 K HA 0.753 5.073 4.320 0.000 0.000 0.206 66 K C 1.188 177.784 176.600 -0.007 0.000 1.121 66 K CA 1.550 57.846 56.287 0.014 0.000 0.923 66 K CB 0.114 32.674 32.500 0.100 0.000 1.162 66 K HN 1.027 nan 8.250 nan 0.000 0.478 67 A N 0.274 123.102 122.820 0.013 0.000 2.325 67 A HA 0.705 5.025 4.320 0.000 0.000 0.333 67 A C -1.039 176.530 177.584 -0.025 0.000 1.155 67 A CA -0.468 51.547 52.037 -0.037 0.000 0.814 67 A CB 1.226 20.202 19.000 -0.040 0.000 1.206 67 A HN 0.252 nan 8.150 nan 0.000 0.482 68 T N 2.348 116.888 114.554 -0.023 0.000 2.991 68 T HA 0.514 4.864 4.350 0.000 0.000 0.303 68 T C -0.619 174.116 174.700 0.059 0.000 1.015 68 T CA -0.320 61.819 62.100 0.065 0.000 1.007 68 T CB 0.780 69.633 68.868 -0.026 0.000 1.034 68 T HN 0.498 nan 8.240 nan 0.000 0.446 69 L N 3.122 124.451 121.223 0.178 0.000 2.344 69 L HA 0.876 5.216 4.340 0.000 0.000 0.272 69 L C 0.582 177.529 176.870 0.128 0.000 1.035 69 L CA -0.868 54.011 54.840 0.067 0.000 0.807 69 L CB 1.761 43.836 42.059 0.027 0.000 1.237 69 L HN 0.872 nan 8.230 nan 0.000 0.442 70 T N -1.238 113.419 114.554 0.172 0.000 2.762 70 T HA 0.849 5.200 4.350 0.000 0.000 0.301 70 T C -1.059 173.825 174.700 0.306 0.000 1.299 70 T CA -0.768 61.454 62.100 0.203 0.000 1.005 70 T CB 2.216 71.188 68.868 0.174 0.000 1.377 70 T HN 0.867 nan 8.240 nan 0.000 0.504 71 A N 0.270 123.273 122.820 0.306 0.000 2.574 71 A HA 0.720 5.040 4.320 0.000 0.000 0.297 71 A C -1.880 175.908 177.584 0.341 0.000 1.062 71 A CA -0.668 51.599 52.037 0.383 0.000 0.686 71 A CB 1.887 21.111 19.000 0.374 0.000 1.285 71 A HN 0.847 nan 8.150 nan 0.000 0.403 72 D N 1.338 121.922 120.400 0.306 0.000 2.461 72 D HA 0.302 4.942 4.640 0.000 0.000 0.240 72 D C 0.672 177.009 176.300 0.062 0.000 1.094 72 D CA -0.304 53.806 54.000 0.183 0.000 0.868 72 D CB 1.200 42.124 40.800 0.207 0.000 1.062 72 D HN 0.546 nan 8.370 nan 0.000 0.530 73 K N 0.757 121.239 120.400 0.137 0.000 2.032 73 K HA -0.144 4.176 4.320 0.000 0.000 0.209 73 K C 1.951 178.540 176.600 -0.018 0.000 1.048 73 K CA 1.483 57.847 56.287 0.127 0.000 0.927 73 K CB 0.074 32.650 32.500 0.127 0.000 0.712 73 K HN 0.284 nan 8.250 nan 0.000 0.441 74 S N 1.180 116.868 115.700 -0.020 0.000 2.359 74 S HA -0.156 4.314 4.470 0.000 0.000 0.224 74 S C 2.129 176.668 174.600 -0.101 0.000 1.035 74 S CA 1.828 60.001 58.200 -0.045 0.000 1.018 74 S CB -0.390 62.798 63.200 -0.020 0.000 0.876 74 S HN 0.380 nan 8.310 nan 0.000 0.448 75 S N 0.333 115.954 115.700 -0.133 0.000 2.524 75 S HA 0.286 4.756 4.470 0.000 0.000 0.216 75 S C 0.629 175.013 174.600 -0.360 0.000 0.987 75 S CA 0.236 58.328 58.200 -0.180 0.000 0.909 75 S CB -0.190 62.946 63.200 -0.106 0.000 0.781 75 S HN 0.295 nan 8.310 nan 0.000 0.521 76 S N 0.933 116.267 115.700 -0.609 0.000 3.783 76 S HA -0.115 4.355 4.470 0.000 0.000 0.360 76 S C -0.235 173.620 174.600 -1.242 0.000 1.006 76 S CA 0.774 58.150 58.200 -1.374 0.000 1.115 76 S CB -2.099 60.602 63.200 -0.832 0.000 0.893 76 S HN 0.727 nan 8.310 nan 0.000 0.475 77 T N 1.557 115.622 114.554 -0.815 0.000 2.841 77 T HA 0.696 5.046 4.350 0.000 0.000 0.285 77 T C 0.038 174.553 174.700 -0.308 0.000 0.991 77 T CA 0.162 61.975 62.100 -0.479 0.000 0.966 77 T CB 1.747 70.366 68.868 -0.414 0.000 0.962 77 T HN 0.584 nan 8.240 nan 0.000 0.438 78 A N 3.286 126.054 122.820 -0.085 0.000 2.312 78 A HA 0.840 5.160 4.320 0.000 0.000 0.326 78 A C -1.400 176.179 177.584 -0.010 0.000 1.172 78 A CA -0.540 51.595 52.037 0.164 0.000 0.821 78 A CB 0.514 19.772 19.000 0.430 0.000 1.166 78 A HN 0.812 nan 8.150 nan 0.000 0.493 79 Y N 0.174 120.650 120.300 0.292 0.000 2.524 79 Y HA 0.684 5.234 4.550 0.000 0.000 0.344 79 Y C 0.050 175.853 175.900 -0.162 0.000 1.012 79 Y CA -0.696 57.473 58.100 0.114 0.000 1.068 79 Y CB 2.318 40.799 38.460 0.035 0.000 1.249 79 Y HN 0.732 nan 8.280 nan 0.000 0.468 80 M N 2.724 122.117 119.600 -0.345 0.000 2.327 80 M HA 0.438 4.918 4.480 0.000 0.000 0.298 80 M C -1.683 174.380 176.300 -0.394 0.000 1.065 80 M CA -0.369 54.519 55.300 -0.687 0.000 0.916 80 M CB 2.169 33.782 32.600 -1.646 0.000 1.630 80 M HN 0.848 nan 8.290 nan 0.000 0.442 81 Q N 3.760 123.398 119.800 -0.271 0.000 2.359 81 Q HA 0.900 5.240 4.340 0.000 0.000 0.275 81 Q C -2.058 173.828 176.000 -0.190 0.000 1.082 81 Q CA -0.793 54.895 55.803 -0.191 0.000 0.849 81 Q CB 2.247 30.913 28.738 -0.120 0.000 1.377 81 Q HN 0.864 nan 8.270 nan 0.000 0.452 82 L N 0.978 122.207 121.223 0.009 0.000 2.672 82 L HA 0.550 4.890 4.340 0.000 0.000 0.256 82 L C -1.253 175.638 176.870 0.035 0.000 0.946 82 L CA -0.722 54.134 54.840 0.026 0.000 0.889 82 L CB 2.427 44.501 42.059 0.025 0.000 1.441 82 L HN 0.598 nan 8.230 nan 0.000 0.418 83 K N -0.113 120.317 120.400 0.050 0.000 2.466 83 K HA 0.510 4.830 4.320 0.000 0.000 0.260 83 K C 0.263 176.902 176.600 0.065 0.000 1.011 83 K CA -0.862 55.455 56.287 0.049 0.000 0.871 83 K CB 2.088 34.612 32.500 0.040 0.000 1.404 83 K HN 0.511 nan 8.250 nan 0.000 0.450 84 S N 1.038 116.775 115.700 0.061 0.000 2.383 84 S HA -0.166 4.304 4.470 0.000 0.000 0.229 84 S C 1.272 175.918 174.600 0.075 0.000 1.030 84 S CA 1.621 59.864 58.200 0.071 0.000 1.002 84 S CB -0.197 63.040 63.200 0.062 0.000 0.829 84 S HN 0.512 nan 8.310 nan 0.000 0.467 85 E N 1.300 121.541 120.200 0.067 0.000 2.333 85 E HA -0.082 4.268 4.350 0.000 0.000 0.198 85 E C 1.086 177.750 176.600 0.107 0.000 1.007 85 E CA 0.794 57.237 56.400 0.072 0.000 0.845 85 E CB -0.175 29.556 29.700 0.052 0.000 0.766 85 E HN 0.431 nan 8.360 nan 0.000 0.507 86 D N -0.239 120.236 120.400 0.125 0.000 2.349 86 D HA 0.034 4.674 4.640 0.000 0.000 0.215 86 D C -0.199 176.231 176.300 0.216 0.000 1.016 86 D CA 0.257 54.374 54.000 0.194 0.000 0.870 86 D CB 0.155 41.054 40.800 0.165 0.000 0.917 86 D HN -0.057 nan 8.370 nan 0.000 0.524 87 S N 0.800 116.584 115.700 0.140 0.000 2.465 87 S HA 0.522 4.992 4.470 0.000 0.000 0.280 87 S C 0.324 174.958 174.600 0.056 0.000 1.232 87 S CA -0.384 57.885 58.200 0.115 0.000 1.066 87 S CB 1.199 64.454 63.200 0.091 0.000 0.929 87 S HN 0.340 nan 8.310 nan 0.000 0.494 88 A N 3.148 125.972 122.820 0.007 0.000 2.457 88 A HA 0.658 4.978 4.320 0.000 0.000 0.305 88 A C -1.537 175.878 177.584 -0.282 0.000 1.110 88 A CA -0.716 51.216 52.037 -0.175 0.000 0.616 88 A CB 0.564 19.377 19.000 -0.311 0.000 1.371 88 A HN 0.513 nan 8.150 nan 0.000 0.525 89 V N 0.989 120.665 119.914 -0.398 0.000 2.370 89 V HA 0.509 4.629 4.120 0.000 0.000 0.283 89 V C -1.274 174.416 176.094 -0.673 0.000 1.023 89 V CA -0.171 61.870 62.300 -0.431 0.000 0.857 89 V CB 0.636 32.209 31.823 -0.417 0.000 0.985 89 V HN 0.638 nan 8.190 nan 0.000 0.443 90 Y N 4.418 124.555 120.300 -0.272 0.000 2.342 90 Y HA 0.693 5.244 4.550 0.000 0.000 0.334 90 Y C -0.201 175.590 175.900 -0.181 0.000 1.067 90 Y CA -0.533 57.498 58.100 -0.115 0.000 1.128 90 Y CB 1.401 39.909 38.460 0.081 0.000 1.200 90 Y HN 0.488 nan 8.280 nan 0.000 0.464 91 F N 1.338 121.487 119.950 0.331 0.000 2.575 91 F HA 0.700 5.227 4.527 0.000 0.000 0.330 91 F C -0.263 175.559 175.800 0.036 0.000 1.056 91 F CA -1.355 56.783 58.000 0.230 0.000 0.964 91 F CB 1.572 40.770 39.000 0.331 0.000 1.258 91 F HN 0.561 nan 8.300 nan 0.000 0.484 92 c N -0.166 118.421 118.600 -0.022 0.000 2.626 92 c HA 0.920 5.490 4.570 0.000 0.000 0.310 92 c C -0.530 173.330 174.090 -0.384 0.000 1.191 92 c CA -0.608 55.342 56.329 -0.632 0.000 1.517 92 c CB 0.902 42.627 42.510 -1.307 0.000 2.102 92 c HN 0.977 nan 8.230 nan 0.000 0.479 93 T N 1.252 115.512 114.554 -0.490 0.000 2.894 93 T HA 0.510 4.860 4.350 0.000 0.000 0.309 93 T C -1.043 173.468 174.700 -0.315 0.000 1.208 93 T CA -0.364 61.376 62.100 -0.601 0.000 1.016 93 T CB 1.535 69.475 68.868 -1.546 0.000 1.192 93 T HN 0.954 nan 8.240 nan 0.000 0.491 94 R N 3.586 123.928 120.500 -0.263 0.000 3.171 94 R HA 0.138 4.478 4.340 0.000 0.000 0.241 94 R C 1.425 177.659 176.300 -0.110 0.000 1.421 94 R CA -0.561 55.461 56.100 -0.129 0.000 1.444 94 R CB -0.266 29.854 30.300 -0.300 0.000 1.247 94 R HN 0.839 nan 8.270 nan 0.000 0.636 95 W N 3.687 124.813 121.300 -0.290 0.000 2.290 95 W HA -0.293 4.367 4.660 0.000 0.000 0.311 95 W C 0.888 177.332 176.519 -0.125 0.000 1.238 95 W CA 2.222 59.363 57.345 -0.339 0.000 1.255 95 W CB 0.179 29.255 29.460 -0.641 0.000 1.145 95 W HN 0.753 nan 8.180 nan 0.000 0.506 96 G N -0.834 107.952 108.800 -0.023 0.000 2.175 96 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 96 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 96 G C -0.092 174.807 174.900 -0.002 0.000 0.982 96 G CA 0.016 45.078 45.100 -0.062 0.000 0.641 96 G HN 0.260 nan 8.290 nan 0.000 0.527 97 F N 3.255 123.132 119.950 -0.121 0.000 2.429 97 F HA 0.546 5.073 4.527 0.000 0.000 0.348 97 F C 1.657 177.510 175.800 0.087 0.000 1.109 97 F CA 0.724 58.701 58.000 -0.037 0.000 1.232 97 F CB 1.102 40.144 39.000 0.069 0.000 1.157 97 F HN 0.249 nan 8.300 nan 0.000 0.564 98 T N -0.347 113.684 114.554 -0.873 0.000 3.244 98 T HA 0.139 4.490 4.350 0.000 0.000 0.186 98 T C 0.984 175.213 174.700 -0.785 0.000 0.768 98 T CA 1.101 62.834 62.100 -0.611 0.000 2.211 98 T CB -0.370 68.233 68.868 -0.443 0.000 2.114 98 T HN 0.608 nan 8.240 nan 0.000 0.420 99 T N -1.825 112.273 114.554 -0.759 0.000 3.332 99 T HA 0.412 4.762 4.350 0.000 0.000 0.304 99 T C 0.195 174.748 174.700 -0.245 0.000 0.971 99 T CA -0.513 61.350 62.100 -0.394 0.000 0.954 99 T CB -0.540 68.242 68.868 -0.143 0.000 1.175 99 T HN 0.405 nan 8.240 nan 0.000 0.519 100 M N 4.488 123.974 119.600 -0.191 0.000 2.246 100 M HA 0.170 4.650 4.480 0.000 0.000 0.350 100 M C -0.315 175.682 176.300 -0.505 0.000 1.406 100 M CA -0.229 54.868 55.300 -0.339 0.000 1.089 100 M CB 0.430 32.826 32.600 -0.340 0.000 1.782 100 M HN 0.313 nan 8.290 nan 0.000 0.457 101 D N 4.646 124.752 120.400 -0.490 0.000 2.382 101 D HA 0.081 4.722 4.640 0.000 0.000 0.245 101 D C -1.497 174.473 176.300 -0.550 0.000 1.120 101 D CA 0.233 53.990 54.000 -0.405 0.000 0.890 101 D CB 0.496 41.193 40.800 -0.172 0.000 1.201 101 D HN 0.460 nan 8.370 nan 0.000 0.433 102 Y N -0.055 120.141 120.300 -0.173 0.000 2.406 102 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 102 Y C -0.772 175.032 175.900 -0.160 0.000 0.975 102 Y CA -0.984 57.075 58.100 -0.070 0.000 1.056 102 Y CB 1.605 39.982 38.460 -0.138 0.000 1.210 102 Y HN 0.352 nan 8.280 nan 0.000 0.448 103 W N 1.259 122.611 121.300 0.086 0.000 2.689 103 W HA 0.714 5.374 4.660 0.000 0.000 0.340 103 W C 0.424 176.976 176.519 0.055 0.000 1.060 103 W CA -1.103 56.259 57.345 0.028 0.000 1.218 103 W CB 1.463 30.882 29.460 -0.069 0.000 1.410 103 W HN 0.699 nan 8.180 nan 0.000 0.528 104 G N 1.216 110.173 108.800 0.262 0.000 2.562 104 G HA2 0.213 4.173 3.960 0.000 0.000 0.275 104 G HA3 0.213 4.173 3.960 0.000 0.000 0.275 104 G C 0.751 175.836 174.900 0.308 0.000 1.196 104 G CA -0.372 44.852 45.100 0.206 0.000 0.908 104 G HN 0.527 nan 8.290 nan 0.000 0.524 105 Q N -0.112 119.826 119.800 0.230 0.000 2.119 105 Q HA 0.213 4.553 4.340 0.000 0.000 0.201 105 Q C 0.864 177.052 176.000 0.314 0.000 0.972 105 Q CA 1.413 57.359 55.803 0.238 0.000 0.847 105 Q CB -0.399 28.422 28.738 0.138 0.000 0.903 105 Q HN 1.832 nan 8.270 nan 0.000 0.433 106 G N -0.554 108.383 108.800 0.228 0.000 2.484 106 G HA2 0.016 3.976 3.960 0.000 0.000 0.685 106 G HA3 0.016 3.976 3.960 0.000 0.000 0.685 106 G C -1.162 173.728 174.900 -0.017 0.000 1.294 106 G CA -0.341 44.757 45.100 -0.004 0.000 0.879 106 G HN 0.172 nan 8.290 nan 0.000 0.646 107 T N 1.505 116.027 114.554 -0.053 0.000 2.965 107 T HA 0.527 4.877 4.350 0.000 0.000 0.306 107 T C 0.302 175.016 174.700 0.024 0.000 0.991 107 T CA -0.506 61.612 62.100 0.030 0.000 1.001 107 T CB 1.093 70.030 68.868 0.116 0.000 0.984 107 T HN 0.612 nan 8.240 nan 0.000 0.446 108 L N 3.566 124.783 121.223 -0.010 0.000 2.361 108 L HA 0.462 4.802 4.340 0.000 0.000 0.278 108 L C -0.287 176.603 176.870 0.033 0.000 1.113 108 L CA -0.408 54.423 54.840 -0.015 0.000 0.849 108 L CB 0.640 42.670 42.059 -0.048 0.000 1.155 108 L HN 0.341 nan 8.230 nan 0.000 0.452 109 V N 2.742 122.710 119.914 0.089 0.000 2.407 109 V HA 0.324 4.444 4.120 0.000 0.000 0.291 109 V C -0.037 176.106 176.094 0.082 0.000 1.018 109 V CA -0.492 61.873 62.300 0.108 0.000 0.842 109 V CB 1.784 33.733 31.823 0.211 0.000 0.996 109 V HN 0.708 nan 8.190 nan 0.000 0.426 110 T N 4.461 119.039 114.554 0.039 0.000 2.821 110 T HA 0.361 4.711 4.350 0.000 0.000 0.307 110 T C -0.114 174.626 174.700 0.067 0.000 1.034 110 T CA -0.325 61.800 62.100 0.042 0.000 0.953 110 T CB 1.183 70.039 68.868 -0.019 0.000 0.968 110 T HN 0.322 nan 8.240 nan 0.000 0.462 111 V N 3.784 123.751 119.914 0.088 0.000 2.387 111 V HA 0.561 4.681 4.120 0.000 0.000 0.260 111 V C 0.465 176.627 176.094 0.113 0.000 1.054 111 V CA 0.009 62.361 62.300 0.088 0.000 0.967 111 V CB 0.474 32.346 31.823 0.082 0.000 1.036 111 V HN 0.900 nan 8.190 nan 0.000 0.481 112 S N 3.486 119.261 115.700 0.125 0.000 2.588 112 S HA 0.737 5.207 4.470 0.000 0.000 0.269 112 S C -0.327 174.355 174.600 0.137 0.000 1.157 112 S CA -0.245 58.053 58.200 0.163 0.000 0.824 112 S CB 2.183 65.562 63.200 0.298 0.000 1.126 112 S HN 0.823 nan 8.310 nan 0.000 0.464 117 K N 1.189 121.623 120.400 0.056 0.000 2.295 117 K HA 0.454 4.774 4.320 0.000 0.000 0.270 117 K C -0.326 176.403 176.600 0.215 0.000 1.011 117 K CA 0.214 56.566 56.287 0.109 0.000 0.953 117 K CB 0.458 32.994 32.500 0.059 0.000 0.956 117 K HN 0.657 nan 8.250 nan 0.000 0.477 118 T N 2.750 117.441 114.554 0.229 0.000 2.907 118 T HA 0.149 4.499 4.350 0.000 0.000 0.298 118 T C -0.548 174.301 174.700 0.249 0.000 1.017 118 T CA -0.102 62.177 62.100 0.299 0.000 1.118 118 T CB 0.961 69.961 68.868 0.219 0.000 0.948 118 T HN 0.580 nan 8.240 nan 0.000 0.531 119 T N 5.276 120.008 114.554 0.297 0.000 2.881 119 T HA 0.441 4.791 4.350 0.000 0.000 0.291 119 T C -2.649 172.111 174.700 0.100 0.000 0.990 119 T CA -1.230 60.980 62.100 0.183 0.000 0.976 119 T CB 1.782 70.752 68.868 0.170 0.000 0.970 119 T HN 0.247 nan 8.240 nan 0.000 0.438 120 P HA 0.294 nan 4.420 nan 0.000 0.274 120 P C -2.360 174.872 177.300 -0.115 0.000 1.231 120 P CA -1.361 61.684 63.100 -0.092 0.000 0.790 120 P CB 0.033 31.729 31.700 -0.007 0.000 0.951 121 P HA 0.139 nan 4.420 nan 0.000 0.276 121 P C -0.886 176.344 177.300 -0.117 0.000 1.252 121 P CA -0.177 62.869 63.100 -0.090 0.000 0.802 121 P CB 0.744 32.310 31.700 -0.223 0.000 1.035 122 S N 0.181 115.796 115.700 -0.140 0.000 2.474 122 S HA 0.337 4.807 4.470 0.000 0.000 0.321 122 S C -0.103 174.167 174.600 -0.549 0.000 1.080 122 S CA -0.597 57.397 58.200 -0.343 0.000 1.106 122 S CB 0.551 63.550 63.200 -0.335 0.000 0.984 122 S HN 0.167 nan 8.310 nan 0.000 0.464 123 V N 4.689 124.313 119.914 -0.483 0.000 2.465 123 V HA 0.422 4.542 4.120 0.000 0.000 0.279 123 V C -1.138 174.681 176.094 -0.459 0.000 1.045 123 V CA -0.460 61.616 62.300 -0.373 0.000 0.938 123 V CB 0.296 31.994 31.823 -0.208 0.000 0.986 123 V HN 0.747 nan 8.190 nan 0.000 0.467 124 Y N 5.529 125.838 120.300 0.015 0.000 2.361 124 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 124 Y C -2.293 173.625 175.900 0.031 0.000 0.965 124 Y CA -3.111 55.003 58.100 0.023 0.000 1.091 124 Y CB 2.204 40.683 38.460 0.033 0.000 1.182 124 Y HN 0.438 nan 8.280 nan 0.000 0.450 125 P HA 0.255 nan 4.420 nan 0.000 0.287 125 P C -0.898 176.489 177.300 0.145 0.000 1.307 125 P CA -0.057 63.122 63.100 0.132 0.000 0.777 125 P CB 1.061 32.818 31.700 0.095 0.000 0.883 126 L N 3.476 124.794 121.223 0.159 0.000 2.262 126 L HA 0.595 4.935 4.340 0.000 0.000 0.288 126 L C 0.682 177.625 176.870 0.122 0.000 1.035 126 L CA -0.601 54.317 54.840 0.130 0.000 0.820 126 L CB 1.219 43.356 42.059 0.130 0.000 1.204 126 L HN 0.370 nan 8.230 nan 0.000 0.424 127 A N 6.162 129.036 122.820 0.090 0.000 2.337 127 A HA 0.905 5.225 4.320 0.000 0.000 0.331 127 A C -2.158 175.459 177.584 0.054 0.000 1.137 127 A CA -1.252 50.831 52.037 0.076 0.000 0.807 127 A CB 0.936 19.977 19.000 0.068 0.000 1.250 127 A HN 0.504 nan 8.150 nan 0.000 0.468 128 P HA 0.618 nan 4.420 nan 0.000 0.323 128 P C 0.382 177.697 177.300 0.025 0.000 1.319 128 P CA 0.553 63.672 63.100 0.031 0.000 0.741 128 P CB 0.569 32.285 31.700 0.028 0.000 1.545 129 G N -3.320 105.491 108.800 0.019 0.000 2.360 129 G HA2 0.398 4.358 3.960 0.000 0.000 0.276 129 G HA3 0.398 4.358 3.960 0.000 0.000 0.276 129 G C -0.489 174.417 174.900 0.011 0.000 1.256 129 G CA 0.402 45.511 45.100 0.015 0.000 0.890 129 G HN 0.532 nan 8.290 nan 0.000 0.486 130 S N -1.369 114.337 115.700 0.009 0.000 3.949 130 S HA -0.197 4.273 4.470 0.000 0.000 0.626 130 S C 1.707 176.310 174.600 0.006 0.000 2.168 130 S CA 1.771 59.974 58.200 0.006 0.000 4.124 130 S CB -1.524 61.679 63.200 0.005 0.000 0.220 130 S HN 2.472 nan 8.310 nan 0.000 0.750 131 A N 1.760 124.583 122.820 0.005 0.000 2.543 131 A HA 0.601 4.921 4.320 0.000 0.000 0.258 131 A C 0.751 178.339 177.584 0.006 0.000 1.391 131 A CA 1.458 53.498 52.037 0.005 0.000 1.066 131 A CB -1.880 17.122 19.000 0.003 0.000 0.972 131 A HN 2.512 nan 8.150 nan 0.000 0.560 132 A N -1.125 121.700 122.820 0.007 0.000 2.435 132 A HA -0.032 4.288 4.320 0.000 0.000 0.686 132 A C -0.316 177.272 177.584 0.008 0.000 0.138 132 A CA 0.576 52.618 52.037 0.008 0.000 0.024 132 A CB -1.078 17.926 19.000 0.007 0.000 3.974 132 A HN 1.126 nan 8.150 nan 0.000 0.548 133 Q N 0.603 120.408 119.800 0.010 0.000 2.375 133 Q HA 0.681 5.021 4.340 0.000 0.000 0.271 133 Q C -0.147 175.858 176.000 0.008 0.000 1.074 133 Q CA 0.154 55.962 55.803 0.009 0.000 0.808 133 Q CB 1.629 30.373 28.738 0.011 0.000 1.327 133 Q HN 2.184 nan 8.270 nan 0.000 0.441 134 T N 1.726 116.284 114.554 0.005 0.000 2.995 134 T HA -0.144 4.206 4.350 0.000 0.000 0.456 134 T C -0.834 173.868 174.700 0.003 0.000 0.777 134 T CA 0.569 62.671 62.100 0.003 0.000 2.404 134 T CB -2.003 66.867 68.868 0.003 0.000 1.682 134 T HN 0.809 nan 8.240 nan 0.000 0.624 135 N N 0.513 119.214 118.700 0.002 0.000 2.558 135 N HA 0.629 5.369 4.740 0.000 0.000 0.233 135 N C 0.565 176.076 175.510 0.001 0.000 1.038 135 N CA -0.114 52.938 53.050 0.002 0.000 0.934 135 N CB 1.802 40.291 38.487 0.003 0.000 1.175 135 N HN 0.669 nan 8.380 nan 0.000 0.512 136 S N 1.348 117.048 115.700 0.000 0.000 7.404 136 S HA -0.079 4.391 4.470 0.000 0.000 0.037 136 S C -1.271 173.327 174.600 -0.003 0.000 1.534 136 S CA -0.240 57.959 58.200 -0.001 0.000 0.942 136 S CB -0.816 62.384 63.200 -0.001 0.000 0.795 136 S HN 0.383 nan 8.310 nan 0.000 0.538 137 M N 3.294 122.892 119.600 -0.004 0.000 2.364 137 M HA 0.610 5.090 4.480 0.000 0.000 0.334 137 M C -0.416 175.879 176.300 -0.008 0.000 1.107 137 M CA -0.547 54.748 55.300 -0.008 0.000 0.988 137 M CB 1.355 33.950 32.600 -0.008 0.000 1.673 137 M HN 0.580 nan 8.290 nan 0.000 0.441 138 V N 0.271 120.178 119.914 -0.012 0.000 2.581 138 V HA 0.775 4.895 4.120 0.000 0.000 0.303 138 V C -0.130 175.951 176.094 -0.022 0.000 1.041 138 V CA -0.450 61.845 62.300 -0.009 0.000 0.907 138 V CB 1.468 33.290 31.823 -0.002 0.000 0.994 138 V HN 0.851 nan 8.190 nan 0.000 0.442 139 T N 6.009 120.555 114.554 -0.013 0.000 2.824 139 T HA 0.747 5.097 4.350 0.000 0.000 0.280 139 T C -0.186 174.508 174.700 -0.009 0.000 0.995 139 T CA -0.283 61.803 62.100 -0.024 0.000 1.009 139 T CB 1.273 70.142 68.868 0.001 0.000 0.955 139 T HN 0.644 nan 8.240 nan 0.000 0.452 140 L N 1.261 122.456 121.223 -0.046 0.000 2.299 140 L HA 0.966 5.306 4.340 0.000 0.000 0.268 140 L C 0.690 177.623 176.870 0.105 0.000 1.012 140 L CA -0.988 53.871 54.840 0.032 0.000 0.816 140 L CB 1.729 43.803 42.059 0.025 0.000 1.355 140 L HN 0.817 nan 8.230 nan 0.000 0.457 141 G N -1.170 107.808 108.800 0.297 0.000 2.660 141 G HA2 0.543 4.503 3.960 0.000 0.000 0.290 141 G HA3 0.543 4.503 3.960 0.000 0.000 0.290 141 G C -2.365 172.815 174.900 0.468 0.000 1.432 141 G CA -0.350 44.989 45.100 0.397 0.000 0.807 141 G HN 0.633 nan 8.290 nan 0.000 0.485 142 c N 0.683 119.522 118.600 0.398 0.000 2.701 142 c HA 0.729 5.299 4.570 0.000 0.000 0.336 142 c C -0.737 173.468 174.090 0.191 0.000 1.123 142 c CA -0.597 55.857 56.329 0.208 0.000 1.326 142 c CB 0.357 42.866 42.510 -0.002 0.000 1.833 142 c HN 0.794 nan 8.230 nan 0.000 0.473 143 L N 6.334 127.660 121.223 0.171 0.000 2.294 143 L HA 0.602 4.942 4.340 0.000 0.000 0.283 143 L C -0.626 176.327 176.870 0.137 0.000 1.015 143 L CA -0.318 54.637 54.840 0.193 0.000 0.831 143 L CB 1.312 43.522 42.059 0.251 0.000 1.217 143 L HN 0.550 nan 8.230 nan 0.000 0.420 144 V N 5.308 125.303 119.914 0.135 0.000 2.304 144 V HA 0.262 4.382 4.120 0.000 0.000 0.262 144 V C 0.239 176.471 176.094 0.231 0.000 1.061 144 V CA -0.449 61.913 62.300 0.103 0.000 0.872 144 V CB 0.792 32.663 31.823 0.082 0.000 1.077 144 V HN 0.619 nan 8.190 nan 0.000 0.480 145 K N 3.042 123.534 120.400 0.153 0.000 2.123 145 K HA 0.612 4.932 4.320 0.000 0.000 0.259 145 K C 0.877 177.576 176.600 0.165 0.000 0.960 145 K CA 0.101 56.500 56.287 0.186 0.000 0.872 145 K CB 1.407 34.058 32.500 0.252 0.000 1.079 145 K HN 0.866 nan 8.250 nan 0.000 0.440 146 G N 3.380 112.241 108.800 0.102 0.000 2.370 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.293 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.293 146 G C -0.727 174.236 174.900 0.106 0.000 0.992 146 G CA 1.129 46.263 45.100 0.056 0.000 1.247 146 G HN 0.603 nan 8.290 nan 0.000 0.505 147 Y N -1.754 118.601 120.300 0.091 0.000 2.630 147 Y HA 0.895 5.445 4.550 0.000 0.000 0.337 147 Y C -0.470 175.613 175.900 0.305 0.000 1.051 147 Y CA -3.133 54.996 58.100 0.049 0.000 1.121 147 Y CB 1.523 39.858 38.460 -0.208 0.000 1.299 147 Y HN 0.528 nan 8.280 nan 0.000 0.498 148 F N 2.453 122.608 119.950 0.342 0.000 2.652 148 F HA 0.585 5.112 4.527 0.000 0.000 0.320 148 F C -3.132 172.922 175.800 0.423 0.000 1.115 148 F CA -1.759 56.472 58.000 0.385 0.000 1.053 148 F CB 2.153 41.295 39.000 0.236 0.000 1.297 148 F HN 0.460 nan 8.300 nan 0.000 0.471 149 P HA 0.298 nan 4.420 nan 0.000 0.325 149 P C -1.040 176.193 177.300 -0.112 0.000 1.298 149 P CA -0.241 62.367 63.100 -0.821 0.000 0.771 149 P CB 1.374 32.402 31.700 -1.120 0.000 1.389 150 E N 0.096 120.098 120.200 -0.330 0.000 2.345 150 E HA 0.357 4.707 4.350 0.000 0.000 0.259 150 E C -1.837 174.665 176.600 -0.163 0.000 1.117 150 E CA -1.303 54.981 56.400 -0.193 0.000 0.913 150 E CB 0.215 29.665 29.700 -0.418 0.000 1.057 150 E HN 0.408 nan 8.360 nan 0.000 0.432 151 P HA 0.303 nan 4.420 nan 0.000 0.289 151 P C -0.801 176.445 177.300 -0.090 0.000 1.302 151 P CA -0.617 62.436 63.100 -0.079 0.000 0.923 151 P CB 1.526 33.182 31.700 -0.074 0.000 1.238 152 V N -2.470 117.374 119.914 -0.117 0.000 2.881 152 V HA 0.720 4.840 4.120 0.000 0.000 0.316 152 V C -0.174 175.856 176.094 -0.107 0.000 1.070 152 V CA -0.511 61.686 62.300 -0.172 0.000 0.976 152 V CB 1.326 32.903 31.823 -0.410 0.000 1.038 152 V HN 0.506 nan 8.190 nan 0.000 0.446 153 T N 2.578 117.073 114.554 -0.099 0.000 2.977 153 T HA 0.494 4.844 4.350 0.000 0.000 0.346 153 T C -0.273 174.378 174.700 -0.082 0.000 1.140 153 T CA -0.226 61.832 62.100 -0.069 0.000 1.040 153 T CB 0.728 69.561 68.868 -0.058 0.000 1.046 153 T HN 0.644 nan 8.240 nan 0.000 0.494 154 V N 3.223 123.096 119.914 -0.069 0.000 2.546 154 V HA 0.730 4.850 4.120 0.000 0.000 0.284 154 V C 0.678 176.726 176.094 -0.077 0.000 1.050 154 V CA -0.304 61.933 62.300 -0.105 0.000 0.981 154 V CB 1.457 33.247 31.823 -0.055 0.000 0.990 154 V HN 0.863 nan 8.190 nan 0.000 0.474 155 T N 3.561 118.007 114.554 -0.181 0.000 2.889 155 T HA 0.564 4.915 4.350 0.000 0.000 0.315 155 T C -2.243 172.317 174.700 -0.233 0.000 1.291 155 T CA -0.472 61.589 62.100 -0.065 0.000 1.028 155 T CB 1.143 70.000 68.868 -0.019 0.000 1.235 155 T HN 0.520 nan 8.240 nan 0.000 0.491 156 W N 2.794 124.092 121.300 -0.004 0.000 2.529 156 W HA 0.524 5.184 4.660 0.000 0.000 0.321 156 W C 0.502 177.021 176.519 -0.000 0.000 1.047 156 W CA -0.471 56.875 57.345 0.002 0.000 1.216 156 W CB 0.754 30.217 29.460 0.006 0.000 1.357 156 W HN 0.807 nan 8.180 nan 0.000 0.489 157 N N 1.715 120.517 118.700 0.170 0.000 2.727 157 N HA -0.242 4.498 4.740 0.000 0.000 0.249 157 N C 0.104 175.654 175.510 0.066 0.000 1.048 157 N CA 1.572 54.685 53.050 0.105 0.000 0.714 157 N CB -1.703 36.858 38.487 0.123 0.000 0.959 157 N HN 0.511 nan 8.380 nan 0.000 0.544 158 S N -2.525 113.196 115.700 0.035 0.000 3.614 158 S HA -0.127 4.344 4.470 0.000 0.000 0.360 158 S C 1.427 176.047 174.600 0.033 0.000 1.023 158 S CA 1.765 59.976 58.200 0.018 0.000 1.114 158 S CB -1.581 61.624 63.200 0.008 0.000 0.907 158 S HN 1.575 nan 8.310 nan 0.000 0.470 159 G N -0.005 108.832 108.800 0.060 0.000 2.225 159 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 159 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 159 G C 0.747 175.681 174.900 0.056 0.000 0.988 159 G CA 0.739 45.874 45.100 0.059 0.000 0.625 159 G HN 1.860 nan 8.290 nan 0.000 0.527 160 S N -0.836 114.899 115.700 0.057 0.000 2.786 160 S HA 0.560 5.030 4.470 0.000 0.000 0.223 160 S C 0.385 175.017 174.600 0.053 0.000 0.956 160 S CA 0.846 59.074 58.200 0.046 0.000 0.961 160 S CB 0.224 63.448 63.200 0.039 0.000 0.784 160 S HN 1.054 nan 8.310 nan 0.000 0.519 161 L N 1.771 123.038 121.223 0.074 0.000 2.595 161 L HA 0.424 4.764 4.340 0.000 0.000 0.259 161 L C 0.584 177.486 176.870 0.053 0.000 1.033 161 L CA 0.226 55.102 54.840 0.060 0.000 0.901 161 L CB 1.397 43.522 42.059 0.109 0.000 1.151 161 L HN 0.258 nan 8.230 nan 0.000 0.453 162 S N -0.576 115.131 115.700 0.011 0.000 2.527 162 S HA 0.211 4.681 4.470 0.000 0.000 0.227 162 S C 0.847 175.416 174.600 -0.052 0.000 1.059 162 S CA 0.131 58.330 58.200 -0.003 0.000 0.919 162 S CB 0.252 63.453 63.200 0.002 0.000 0.805 162 S HN 0.446 nan 8.310 nan 0.000 0.500 163 S N 0.843 116.507 115.700 -0.061 0.000 2.499 163 S HA 0.517 4.987 4.470 0.000 0.000 0.275 163 S C 1.124 175.651 174.600 -0.123 0.000 1.257 163 S CA 0.496 58.645 58.200 -0.084 0.000 1.050 163 S CB 0.145 63.310 63.200 -0.059 0.000 0.937 163 S HN 1.329 nan 8.310 nan 0.000 0.490 164 G N 3.093 111.794 108.800 -0.166 0.000 2.195 164 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 164 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 164 G C 0.074 174.807 174.900 -0.278 0.000 0.990 164 G CA -0.055 44.929 45.100 -0.193 0.000 0.639 164 G HN 0.935 nan 8.290 nan 0.000 0.514 165 V N 0.865 120.603 119.914 -0.294 0.000 2.811 165 V HA 0.532 4.652 4.120 0.000 0.000 0.302 165 V C 0.453 176.331 176.094 -0.359 0.000 1.063 165 V CA 0.124 62.252 62.300 -0.287 0.000 1.088 165 V CB 1.190 32.921 31.823 -0.153 0.000 0.982 165 V HN 0.415 nan 8.190 nan 0.000 0.485 166 H N 0.801 119.779 119.070 -0.155 0.000 2.667 166 H HA 0.592 5.148 4.556 0.000 0.000 0.353 166 H C -0.465 174.653 175.328 -0.351 0.000 1.072 166 H CA -0.304 55.566 56.048 -0.296 0.000 1.214 166 H CB 1.901 31.453 29.762 -0.351 0.000 1.600 166 H HN 0.688 nan 8.280 nan 0.000 0.527 167 T N 4.165 118.529 114.554 -0.316 0.000 2.840 167 T HA 0.342 4.692 4.350 0.000 0.000 0.287 167 T C -0.896 173.620 174.700 -0.305 0.000 0.991 167 T CA -0.686 61.306 62.100 -0.181 0.000 0.964 167 T CB 0.279 69.147 68.868 0.000 0.000 0.954 167 T HN 0.227 nan 8.240 nan 0.000 0.438 168 F N 3.027 123.061 119.950 0.140 0.000 2.399 168 F HA 0.485 5.012 4.527 0.000 0.000 0.334 168 F C -1.916 173.952 175.800 0.113 0.000 1.097 168 F CA -2.721 55.348 58.000 0.115 0.000 1.076 168 F CB 0.189 39.250 39.000 0.102 0.000 1.162 168 F HN 0.293 nan 8.300 nan 0.000 0.495 169 P HA 0.094 nan 4.420 nan 0.000 0.264 169 P C -0.768 176.661 177.300 0.214 0.000 1.183 169 P CA -0.074 63.144 63.100 0.195 0.000 0.763 169 P CB 0.446 32.243 31.700 0.162 0.000 0.807 170 A N 3.118 126.062 122.820 0.208 0.000 2.407 170 A HA 0.398 4.718 4.320 0.000 0.000 0.248 170 A C -0.181 177.567 177.584 0.274 0.000 1.082 170 A CA -0.247 51.941 52.037 0.252 0.000 0.785 170 A CB 0.262 19.417 19.000 0.258 0.000 1.020 170 A HN 0.463 nan 8.150 nan 0.000 0.489 171 V N 4.628 124.675 119.914 0.222 0.000 2.407 171 V HA 0.511 4.632 4.120 0.000 0.000 0.291 171 V C -0.550 175.544 176.094 0.001 0.000 1.018 171 V CA -0.859 61.520 62.300 0.132 0.000 0.842 171 V CB 1.136 33.002 31.823 0.072 0.000 0.996 171 V HN 0.927 nan 8.190 nan 0.000 0.426 172 L N 7.429 128.578 121.223 -0.124 0.000 2.565 172 L HA 0.288 4.628 4.340 0.000 0.000 0.275 172 L C 0.795 177.515 176.870 -0.250 0.000 1.137 172 L CA 1.111 55.664 54.840 -0.479 0.000 0.915 172 L CB 0.294 42.067 42.059 -0.477 0.000 1.232 172 L HN 0.879 nan 8.230 nan 0.000 0.473 173 Q N 1.917 121.577 119.800 -0.235 0.000 2.790 173 Q HA 0.207 4.547 4.340 0.000 0.000 0.390 173 Q C 0.418 176.332 176.000 -0.143 0.000 1.110 173 Q CA 0.543 56.264 55.803 -0.138 0.000 0.493 173 Q CB 0.039 28.720 28.738 -0.094 0.000 4.965 173 Q HN 0.762 nan 8.270 nan 0.000 0.328 174 S N 1.916 117.544 115.700 -0.120 0.000 4.139 174 S HA 0.072 4.542 4.470 0.000 0.000 0.215 174 S C -0.560 173.953 174.600 -0.145 0.000 1.390 174 S CA -0.155 57.979 58.200 -0.109 0.000 0.885 174 S CB -0.450 62.703 63.200 -0.077 0.000 1.560 174 S HN 0.384 nan 8.310 nan 0.000 0.449 175 D N -0.056 120.236 120.400 -0.181 0.000 2.882 175 D HA -0.157 4.483 4.640 0.000 0.000 0.229 175 D C -0.668 175.486 176.300 -0.243 0.000 1.167 175 D CA 0.809 54.670 54.000 -0.230 0.000 0.759 175 D CB -0.883 39.777 40.800 -0.234 0.000 1.088 175 D HN 0.486 nan 8.370 nan 0.000 0.425 176 L N 0.122 121.201 121.223 -0.240 0.000 2.526 176 L HA 0.333 4.673 4.340 0.000 0.000 0.263 176 L C -0.612 176.073 176.870 -0.308 0.000 0.943 176 L CA -0.820 53.927 54.840 -0.156 0.000 0.859 176 L CB 1.562 43.569 42.059 -0.088 0.000 1.313 176 L HN -0.149 nan 8.230 nan 0.000 0.406 177 Y N 1.467 121.621 120.300 -0.243 0.000 2.295 177 Y HA 0.721 5.271 4.550 0.000 0.000 0.331 177 Y C 0.505 176.111 175.900 -0.489 0.000 1.311 177 Y CA -0.141 57.687 58.100 -0.453 0.000 1.430 177 Y CB 1.489 39.467 38.460 -0.803 0.000 1.339 177 Y HN 0.487 nan 8.280 nan 0.000 0.552 178 T N 2.776 117.274 114.554 -0.093 0.000 3.295 178 T HA 0.525 4.875 4.350 0.000 0.000 0.331 178 T C -1.650 173.155 174.700 0.174 0.000 1.142 178 T CA -0.742 61.390 62.100 0.052 0.000 1.078 178 T CB 0.992 69.893 68.868 0.055 0.000 1.150 178 T HN 0.531 nan 8.240 nan 0.000 0.465 179 L N 0.630 122.021 121.223 0.280 0.000 2.403 179 L HA 1.066 5.406 4.340 0.000 0.000 0.253 179 L C -0.677 176.350 176.870 0.263 0.000 1.045 179 L CA -0.736 54.272 54.840 0.280 0.000 0.845 179 L CB 1.881 44.132 42.059 0.320 0.000 1.447 179 L HN 0.703 nan 8.230 nan 0.000 0.411 180 S N -0.665 115.219 115.700 0.306 0.000 2.638 180 S HA 0.959 5.429 4.470 0.000 0.000 0.274 180 S C -0.822 174.054 174.600 0.460 0.000 1.157 180 S CA -0.078 58.317 58.200 0.325 0.000 0.826 180 S CB 1.136 64.491 63.200 0.258 0.000 1.139 180 S HN 1.699 nan 8.310 nan 0.000 0.474 181 S N -0.134 115.838 115.700 0.454 0.000 2.556 181 S HA 0.849 5.319 4.470 0.000 0.000 0.271 181 S C -0.777 174.151 174.600 0.547 0.000 1.135 181 S CA -0.326 58.172 58.200 0.498 0.000 0.858 181 S CB 1.386 64.880 63.200 0.491 0.000 1.114 181 S HN 1.825 nan 8.310 nan 0.000 0.468 182 S N 0.747 116.672 115.700 0.375 0.000 2.566 182 S HA 0.876 5.346 4.470 0.000 0.000 0.298 182 S C -1.172 173.301 174.600 -0.212 0.000 1.083 182 S CA -0.838 57.457 58.200 0.158 0.000 0.978 182 S CB 1.619 64.951 63.200 0.219 0.000 1.073 182 S HN 1.317 nan 8.310 nan 0.000 0.491 183 V N 1.759 121.377 119.914 -0.494 0.000 2.612 183 V HA 0.504 4.625 4.120 0.000 0.000 0.301 183 V C -0.795 175.087 176.094 -0.352 0.000 1.059 183 V CA -0.280 61.612 62.300 -0.680 0.000 0.886 183 V CB 2.284 33.203 31.823 -1.506 0.000 1.007 183 V HN 1.115 nan 8.190 nan 0.000 0.426 184 T N 5.756 120.190 114.554 -0.201 0.000 2.753 184 T HA 0.549 4.899 4.350 0.000 0.000 0.297 184 T C -0.358 174.278 174.700 -0.106 0.000 0.981 184 T CA -0.221 61.814 62.100 -0.108 0.000 0.956 184 T CB 0.943 69.788 68.868 -0.038 0.000 0.936 184 T HN 0.730 nan 8.240 nan 0.000 0.463 185 V N 2.977 122.837 119.914 -0.090 0.000 2.715 185 V HA 0.789 4.909 4.120 0.000 0.000 0.310 185 V C -2.650 173.423 176.094 -0.035 0.000 1.054 185 V CA -3.113 59.149 62.300 -0.063 0.000 0.928 185 V CB 1.663 33.452 31.823 -0.056 0.000 1.007 185 V HN 0.467 nan 8.190 nan 0.000 0.437 186 P HA 0.138 nan 4.420 nan 0.000 0.271 186 P C 0.753 178.049 177.300 -0.008 0.000 1.233 186 P CA 0.127 63.219 63.100 -0.014 0.000 0.789 186 P CB 0.765 32.459 31.700 -0.011 0.000 0.951 187 S N -0.371 115.327 115.700 -0.003 0.000 2.474 187 S HA -0.098 4.373 4.470 0.000 0.000 0.235 187 S C 1.817 176.419 174.600 0.004 0.000 0.997 187 S CA 0.906 59.107 58.200 0.001 0.000 0.949 187 S CB -1.086 62.116 63.200 0.003 0.000 0.766 187 S HN 0.454 nan 8.310 nan 0.000 0.517 188 S N 3.241 118.942 115.700 0.002 0.000 2.353 188 S HA -0.050 4.420 4.470 0.000 0.000 0.222 188 S C -0.404 174.201 174.600 0.007 0.000 1.035 188 S CA 1.418 59.621 58.200 0.004 0.000 1.025 188 S CB -1.410 61.792 63.200 0.002 0.000 0.902 188 S HN 0.622 nan 8.310 nan 0.000 0.440 189 P HA 0.228 nan 4.420 nan 0.000 0.262 189 P C 0.843 178.153 177.300 0.017 0.000 1.304 189 P CA 0.325 63.432 63.100 0.012 0.000 0.859 189 P CB 0.389 32.096 31.700 0.010 0.000 1.310 190 R N 2.408 122.917 120.500 0.015 0.000 2.060 190 R HA 0.051 4.391 4.340 0.000 0.000 0.225 190 R C -0.673 175.643 176.300 0.027 0.000 1.155 190 R CA 1.763 57.876 56.100 0.022 0.000 0.930 190 R CB -2.212 28.099 30.300 0.018 0.000 0.829 190 R HN 0.065 nan 8.270 nan 0.000 0.433 191 P HA -0.059 nan 4.420 nan 0.000 0.213 191 P C -0.239 177.075 177.300 0.023 0.000 1.170 191 P CA 1.674 64.787 63.100 0.022 0.000 0.902 191 P CB -0.108 31.602 31.700 0.017 0.000 0.789 192 S N -0.447 115.266 115.700 0.020 0.000 2.475 192 S HA 0.535 5.005 4.470 0.000 0.000 0.298 192 S C -0.700 173.913 174.600 0.022 0.000 1.119 192 S CA -0.732 57.480 58.200 0.020 0.000 1.085 192 S CB 1.283 64.493 63.200 0.016 0.000 1.028 192 S HN 0.208 nan 8.310 nan 0.000 0.489 193 E N 0.080 120.295 120.200 0.025 0.000 7.502 193 E HA -0.087 4.263 4.350 0.000 0.000 0.206 193 E C -1.089 175.535 176.600 0.039 0.000 0.883 193 E CA -0.100 56.318 56.400 0.029 0.000 1.672 193 E CB -1.128 28.587 29.700 0.025 0.000 0.895 193 E HN 0.813 nan 8.360 nan 0.000 0.263 194 T N 1.823 116.402 114.554 0.042 0.000 2.940 194 T HA 0.290 4.641 4.350 0.000 0.000 0.309 194 T C 0.158 174.903 174.700 0.076 0.000 1.056 194 T CA -0.171 61.961 62.100 0.053 0.000 1.137 194 T CB 0.799 69.693 68.868 0.044 0.000 0.976 194 T HN 0.206 nan 8.240 nan 0.000 0.547 195 V N 3.285 123.259 119.914 0.101 0.000 2.525 195 V HA 0.478 4.598 4.120 0.000 0.000 0.299 195 V C -0.126 176.066 176.094 0.163 0.000 1.034 195 V CA -0.766 61.634 62.300 0.166 0.000 0.863 195 V CB 2.271 34.217 31.823 0.204 0.000 0.999 195 V HN 1.021 nan 8.190 nan 0.000 0.423 196 T N 3.194 117.836 114.554 0.147 0.000 2.841 196 T HA 0.256 4.606 4.350 0.000 0.000 0.285 196 T C -0.507 174.115 174.700 -0.130 0.000 0.991 196 T CA -0.321 61.795 62.100 0.026 0.000 0.966 196 T CB 1.335 70.202 68.868 -0.001 0.000 0.962 196 T HN 0.812 nan 8.240 nan 0.000 0.438 197 c N 5.190 123.593 118.600 -0.330 0.000 2.373 197 c HA 0.490 5.060 4.570 0.000 0.000 0.354 197 c C 0.009 173.846 174.090 -0.422 0.000 1.249 197 c CA -0.735 55.154 56.329 -0.733 0.000 1.784 197 c CB -1.936 40.104 42.510 -0.783 0.000 2.408 197 c HN 0.923 nan 8.230 nan 0.000 0.542 198 N N 4.597 123.060 118.700 -0.395 0.000 2.476 198 N HA 0.509 5.249 4.740 0.000 0.000 0.257 198 N C -0.749 174.629 175.510 -0.220 0.000 0.970 198 N CA -0.643 52.268 53.050 -0.233 0.000 0.938 198 N CB 1.766 40.162 38.487 -0.151 0.000 1.144 198 N HN 0.645 nan 8.380 nan 0.000 0.500 199 V N 0.055 119.857 119.914 -0.186 0.000 2.513 199 V HA 0.950 5.070 4.120 0.000 0.000 0.299 199 V C -0.405 175.617 176.094 -0.120 0.000 1.035 199 V CA -0.779 61.423 62.300 -0.163 0.000 0.889 199 V CB 1.148 32.862 31.823 -0.181 0.000 0.988 199 V HN 0.677 nan 8.190 nan 0.000 0.440 200 A N 4.019 126.779 122.820 -0.100 0.000 2.343 200 A HA 0.624 4.944 4.320 0.000 0.000 0.316 200 A C -0.619 176.941 177.584 -0.041 0.000 1.104 200 A CA -0.594 51.404 52.037 -0.065 0.000 0.768 200 A CB 0.912 19.874 19.000 -0.062 0.000 1.213 200 A HN 1.155 nan 8.150 nan 0.000 0.456 201 H N 4.521 123.507 119.070 -0.140 0.000 2.683 201 H HA 0.242 4.798 4.556 0.000 0.000 0.270 201 H C -2.063 173.208 175.328 -0.096 0.000 1.201 201 H CA -1.890 54.067 56.048 -0.151 0.000 1.277 201 H CB 1.198 30.868 29.762 -0.154 0.000 1.400 201 H HN 0.385 nan 8.280 nan 0.000 0.504 202 P HA -0.232 nan 4.420 nan 0.000 0.216 202 P C 1.374 178.504 177.300 -0.284 0.000 1.167 202 P CA 2.215 65.174 63.100 -0.235 0.000 0.914 202 P CB 0.099 31.677 31.700 -0.205 0.000 0.793 203 A N -0.758 121.780 122.820 -0.471 0.000 2.194 203 A HA -0.159 4.161 4.320 0.000 0.000 0.220 203 A C 1.760 179.255 177.584 -0.147 0.000 1.162 203 A CA 2.144 53.991 52.037 -0.316 0.000 0.674 203 A CB -1.195 17.604 19.000 -0.335 0.000 0.789 203 A HN 0.387 nan 8.150 nan 0.000 0.470 204 S N -2.998 112.637 115.700 -0.109 0.000 2.937 204 S HA 0.316 4.786 4.470 0.000 0.000 0.252 204 S C 0.374 174.997 174.600 0.039 0.000 1.022 204 S CA 0.643 58.883 58.200 0.067 0.000 1.079 204 S CB -0.453 62.904 63.200 0.260 0.000 1.035 204 S HN 0.733 nan 8.310 nan 0.000 0.594 205 S N 1.094 116.786 115.700 -0.014 0.000 3.486 205 S HA -0.141 4.329 4.470 0.000 0.000 0.371 205 S C 0.196 174.798 174.600 0.004 0.000 1.001 205 S CA 1.182 59.374 58.200 -0.012 0.000 1.164 205 S CB -2.135 61.061 63.200 -0.007 0.000 0.911 205 S HN 0.795 nan 8.310 nan 0.000 0.472 206 T N 1.120 115.687 114.554 0.021 0.000 2.888 206 T HA 0.668 5.018 4.350 0.000 0.000 0.284 206 T C -0.137 174.559 174.700 -0.006 0.000 1.017 206 T CA -0.600 61.511 62.100 0.019 0.000 1.022 206 T CB 1.618 70.513 68.868 0.044 0.000 1.013 206 T HN 0.174 nan 8.240 nan 0.000 0.465 207 K N 1.593 121.979 120.400 -0.024 0.000 2.535 207 K HA 0.664 4.984 4.320 0.000 0.000 0.250 207 K C -1.696 174.872 176.600 -0.053 0.000 0.948 207 K CA -0.475 55.786 56.287 -0.043 0.000 0.796 207 K CB 1.735 34.212 32.500 -0.038 0.000 1.216 207 K HN 0.348 nan 8.250 nan 0.000 0.432 208 V N 3.017 122.886 119.914 -0.076 0.000 2.588 208 V HA 0.455 4.575 4.120 0.000 0.000 0.304 208 V C -1.156 174.879 176.094 -0.098 0.000 1.042 208 V CA -0.909 61.340 62.300 -0.085 0.000 0.877 208 V CB 2.005 33.764 31.823 -0.107 0.000 0.996 208 V HN 0.694 nan 8.190 nan 0.000 0.425 209 D N 3.743 124.095 120.400 -0.080 0.000 2.440 209 D HA 0.440 5.080 4.640 0.000 0.000 0.239 209 D C -0.462 175.795 176.300 -0.071 0.000 1.084 209 D CA -0.600 53.350 54.000 -0.083 0.000 0.843 209 D CB 2.099 42.865 40.800 -0.058 0.000 1.097 209 D HN 0.243 nan 8.370 nan 0.000 0.531 210 K N 1.722 122.066 120.400 -0.092 0.000 2.389 210 K HA 0.237 4.557 4.320 0.000 0.000 0.261 210 K C -0.196 176.386 176.600 -0.030 0.000 1.014 210 K CA -0.501 55.752 56.287 -0.057 0.000 0.920 210 K CB 1.010 33.474 32.500 -0.062 0.000 1.149 210 K HN 0.018 nan 8.250 nan 0.000 0.444 211 K N 3.387 123.787 120.400 0.000 0.000 2.382 211 K HA 0.159 4.479 4.320 0.000 0.000 0.286 211 K C -0.060 176.572 176.600 0.053 0.000 1.062 211 K CA 0.076 56.380 56.287 0.029 0.000 1.000 211 K CB 0.305 32.822 32.500 0.028 0.000 0.954 211 K HN 0.491 nan 8.250 nan 0.000 0.470 212 I N 4.579 125.202 120.570 0.089 0.000 2.578 212 I HA -0.026 4.144 4.170 0.000 0.000 0.286 212 I C 0.029 176.200 176.117 0.090 0.000 1.126 212 I CA -0.125 61.243 61.300 0.113 0.000 1.380 212 I CB 0.164 38.276 38.000 0.187 0.000 1.408 212 I HN 0.214 nan 8.210 nan 0.000 0.532 213 V N 8.482 128.439 119.914 0.073 0.000 2.769 213 V HA 0.424 4.545 4.120 0.000 0.000 0.312 213 V C -1.631 174.496 176.094 0.054 0.000 1.058 213 V CA -1.419 60.916 62.300 0.057 0.000 0.952 213 V CB 1.638 33.489 31.823 0.046 0.000 1.019 213 V HN 0.625 nan 8.190 nan 0.000 0.445 214 P HA 0.262 nan 4.420 nan 0.000 0.282 214 P C -0.904 176.416 177.300 0.033 0.000 1.286 214 P CA -0.529 62.594 63.100 0.038 0.000 0.777 214 P CB 0.714 32.433 31.700 0.032 0.000 1.184 215 R N 0.501 121.018 120.500 0.027 0.000 2.255 215 R HA 0.332 4.673 4.340 0.000 0.000 0.326 215 R C -0.853 175.458 176.300 0.018 0.000 0.986 215 R CA -0.429 55.684 56.100 0.022 0.000 0.847 215 R CB 0.513 30.825 30.300 0.020 0.000 1.111 215 R HN 0.351 nan 8.270 nan 0.000 0.452 216 D N 3.287 123.697 120.400 0.017 0.000 2.477 216 D HA 0.271 4.911 4.640 0.000 0.000 0.239 216 D C -0.521 175.786 176.300 0.012 0.000 1.102 216 D CA -0.063 53.946 54.000 0.015 0.000 0.901 216 D CB 0.780 41.590 40.800 0.016 0.000 1.026 216 D HN 0.396 nan 8.370 nan 0.000 0.515 217 C N 0.000 119.306 119.300 0.010 0.000 2.653 217 C HA 0.000 4.460 4.460 0.000 0.000 0.325 217 C CA 0.000 59.023 59.018 0.008 0.000 1.963 217 C CB 0.000 27.744 27.740 0.007 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568