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 2iad_1_B DATA FIRST_RESID 2 DATA SEQUENCE GXERHFVVQF KGEcYYTNGT QRIRLVTRYI YNREEYVRYD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQPEILERT RAEVDTAcRH NYEGPETSTS LRLEQPNVAI DATA SEQUENCE SLSRTEALNH HNTLVcSVTD FYPAKIKVRW FRNGQEETVG VSSTQLIRNG DATA SEQUENCE DWTFQVLVML EMTPHQGEVY TcHVEHPSLK SPITVEWSS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.909 174.900 0.015 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 5 R N 0.751 121.244 120.500 -0.011 0.000 1.375 5 R HA -0.163 4.182 4.340 0.008 0.000 0.445 5 R C -1.024 174.958 176.300 -0.530 0.000 1.333 5 R CA 1.385 57.325 56.100 -0.266 0.000 1.298 5 R CB -2.245 nan 30.300 nan 0.000 3.461 5 R HN 0.593 nan 8.270 nan 0.000 0.516 6 H N 0.855 119.471 119.070 -0.756 0.000 2.476 6 H HA 0.835 5.395 4.556 0.007 0.000 0.328 6 H C -0.736 174.090 175.328 -0.837 0.000 1.073 6 H CA -0.645 55.051 56.048 -0.587 0.000 1.229 6 H CB 0.741 30.335 29.762 -0.280 0.000 1.432 6 H HN 0.604 nan 8.280 nan 0.000 0.477 7 F N 3.544 123.262 119.950 -0.387 0.000 2.577 7 F HA 0.636 5.167 4.527 0.007 0.000 0.318 7 F C -0.786 174.791 175.800 -0.373 0.000 1.065 7 F CA -0.961 56.867 58.000 -0.286 0.000 0.929 7 F CB 1.630 40.586 39.000 -0.072 0.000 1.237 7 F HN 0.257 nan 8.300 nan 0.000 0.468 8 V N 1.321 121.181 119.914 -0.089 0.000 3.114 8 V HA 0.851 4.975 4.120 0.008 0.000 0.308 8 V C -1.072 175.037 176.094 0.025 0.000 1.168 8 V CA -1.008 61.265 62.300 -0.045 0.000 1.015 8 V CB 2.473 34.276 31.823 -0.033 0.000 1.050 8 V HN 0.750 nan 8.190 nan 0.000 0.433 9 V N 0.570 120.556 119.914 0.121 0.000 3.012 9 V HA 0.794 4.919 4.120 0.008 0.000 0.307 9 V C -1.418 174.786 176.094 0.184 0.000 1.166 9 V CA -0.605 61.833 62.300 0.230 0.000 0.974 9 V CB 1.967 33.990 31.823 0.334 0.000 1.040 9 V HN 0.955 nan 8.190 nan 0.000 0.428 10 Q N 3.086 123.002 119.800 0.194 0.000 2.359 10 Q HA 0.694 5.039 4.340 0.008 0.000 0.274 10 Q C -1.739 174.340 176.000 0.131 0.000 1.074 10 Q CA -0.474 55.408 55.803 0.132 0.000 0.810 10 Q CB 3.312 32.091 28.738 0.069 0.000 1.342 10 Q HN 0.857 nan 8.270 nan 0.000 0.427 11 F N 1.494 121.407 119.950 -0.062 0.000 2.482 11 F HA 0.559 5.091 4.527 0.008 0.000 0.331 11 F C -1.246 174.451 175.800 -0.170 0.000 1.115 11 F CA -0.556 57.310 58.000 -0.223 0.000 0.955 11 F CB 1.311 40.173 39.000 -0.229 0.000 1.136 11 F HN 0.314 nan 8.300 nan 0.000 0.452 12 K N 4.285 124.060 120.400 -1.042 0.000 2.463 12 K HA 0.590 4.915 4.320 0.008 0.000 0.255 12 K C -0.559 175.487 176.600 -0.924 0.000 0.942 12 K CA -0.880 54.951 56.287 -0.760 0.000 0.814 12 K CB 2.011 34.297 32.500 -0.357 0.000 1.122 12 K HN 0.858 nan 8.250 nan 0.000 0.425 13 G N 3.240 111.628 108.800 -0.686 0.000 2.522 13 G HA2 0.305 4.270 3.960 0.008 0.000 0.318 13 G HA3 0.305 4.270 3.960 0.008 0.000 0.318 13 G C -0.819 173.952 174.900 -0.215 0.000 1.192 13 G CA -0.479 44.383 45.100 -0.397 0.000 0.988 13 G HN 0.608 nan 8.290 nan 0.000 0.480 14 E N 0.927 121.020 120.200 -0.180 0.000 2.222 14 E HA 0.527 4.881 4.350 0.008 0.000 0.267 14 E C -1.327 175.112 176.600 -0.269 0.000 0.884 14 E CA -0.832 55.429 56.400 -0.233 0.000 0.764 14 E CB 2.302 31.837 29.700 -0.276 0.000 1.169 14 E HN 0.234 nan 8.360 nan 0.000 0.413 15 c N 2.882 121.275 118.600 -0.346 0.000 2.364 15 c HA 0.421 4.996 4.570 0.008 0.000 0.324 15 c C -1.171 172.559 174.090 -0.599 0.000 1.234 15 c CA -0.612 55.479 56.329 -0.396 0.000 1.417 15 c CB -0.230 42.111 42.510 -0.281 0.000 2.101 15 c HN 0.689 nan 8.230 nan 0.000 0.466 16 Y N 3.144 123.234 120.300 -0.350 0.000 2.323 16 Y HA 0.600 5.154 4.550 0.007 0.000 0.331 16 Y C -0.122 175.527 175.900 -0.419 0.000 1.092 16 Y CA -0.302 57.666 58.100 -0.219 0.000 1.150 16 Y CB 0.592 38.986 38.460 -0.110 0.000 1.200 16 Y HN 0.576 nan 8.280 nan 0.000 0.472 17 Y N 0.159 120.525 120.300 0.111 0.000 2.462 17 Y HA 0.618 5.172 4.550 0.007 0.000 0.346 17 Y C -0.011 175.892 175.900 0.005 0.000 0.976 17 Y CA -1.334 56.753 58.100 -0.021 0.000 1.044 17 Y CB 2.396 40.740 38.460 -0.193 0.000 1.230 17 Y HN 0.538 nan 8.280 nan 0.000 0.455 18 T N 0.584 115.201 114.554 0.105 0.000 2.971 18 T HA 0.448 4.803 4.350 0.008 0.000 0.304 18 T C -0.905 173.813 174.700 0.030 0.000 1.038 18 T CA -0.837 61.306 62.100 0.072 0.000 1.007 18 T CB 0.593 69.491 68.868 0.049 0.000 1.055 18 T HN 0.667 nan 8.240 nan 0.000 0.451 19 N N 2.549 121.271 118.700 0.037 0.000 2.746 19 N HA -0.079 4.665 4.740 0.008 0.000 0.250 19 N C 0.797 176.309 175.510 0.003 0.000 1.055 19 N CA 2.503 55.567 53.050 0.024 0.000 0.699 19 N CB -1.315 37.180 38.487 0.014 0.000 0.919 19 N HN 1.735 nan 8.380 nan 0.000 0.548 20 G N -0.810 107.988 108.800 -0.004 0.000 2.509 20 G HA2 -0.344 3.620 3.960 0.008 0.000 0.256 20 G HA3 -0.344 3.620 3.960 0.008 0.000 0.256 20 G C 0.636 175.335 174.900 -0.334 0.000 1.152 20 G CA 0.483 45.534 45.100 -0.081 0.000 0.951 20 G HN 0.558 nan 8.290 nan 0.000 0.559 21 T N 0.473 114.893 114.554 -0.222 0.000 3.092 21 T HA 0.299 4.653 4.350 0.008 0.000 0.258 21 T C 1.899 176.567 174.700 -0.054 0.000 1.031 21 T CA 1.300 63.291 62.100 -0.181 0.000 0.925 21 T CB 0.045 68.856 68.868 -0.095 0.000 1.036 21 T HN 0.467 nan 8.240 nan 0.000 0.544 22 Q N 1.142 120.917 119.800 -0.042 0.000 2.124 22 Q HA 0.108 4.453 4.340 0.008 0.000 0.202 22 Q C 1.123 177.113 176.000 -0.016 0.000 0.977 22 Q CA 1.075 56.868 55.803 -0.016 0.000 0.850 22 Q CB 0.263 28.997 28.738 -0.008 0.000 0.901 22 Q HN 0.199 nan 8.270 nan 0.000 0.429 23 R N 0.337 120.824 120.500 -0.022 0.000 2.435 23 R HA 0.460 4.804 4.340 0.008 0.000 0.308 23 R C -1.628 174.646 176.300 -0.042 0.000 0.975 23 R CA -0.209 55.877 56.100 -0.024 0.000 0.867 23 R CB 0.672 30.962 30.300 -0.017 0.000 1.171 23 R HN 0.068 nan 8.270 nan 0.000 0.470 24 I N 3.929 124.460 120.570 -0.064 0.000 2.466 24 I HA 0.434 4.608 4.170 0.008 0.000 0.289 24 I C -0.489 175.558 176.117 -0.117 0.000 1.026 24 I CA -0.865 60.346 61.300 -0.149 0.000 1.078 24 I CB 2.179 40.107 38.000 -0.119 0.000 1.249 24 I HN 0.452 nan 8.210 nan 0.000 0.429 25 R N 6.759 127.181 120.500 -0.130 0.000 2.534 25 R HA 0.600 4.945 4.340 0.008 0.000 0.301 25 R C -1.831 174.459 176.300 -0.016 0.000 0.961 25 R CA -0.641 55.429 56.100 -0.051 0.000 0.871 25 R CB 1.944 32.224 30.300 -0.034 0.000 1.170 25 R HN 0.599 nan 8.270 nan 0.000 0.446 26 L N 6.103 127.331 121.223 0.009 0.000 2.298 26 L HA 0.514 4.858 4.340 0.008 0.000 0.284 26 L C -1.460 175.455 176.870 0.076 0.000 1.013 26 L CA -0.766 54.107 54.840 0.054 0.000 0.824 26 L CB 1.693 43.821 42.059 0.115 0.000 1.221 26 L HN 0.476 nan 8.230 nan 0.000 0.418 27 V N 3.389 123.357 119.914 0.091 0.000 2.487 27 V HA 0.516 4.641 4.120 0.008 0.000 0.298 27 V C 0.127 176.253 176.094 0.052 0.000 1.028 27 V CA -0.487 61.857 62.300 0.074 0.000 0.860 27 V CB 2.108 34.004 31.823 0.122 0.000 0.991 27 V HN 0.860 nan 8.190 nan 0.000 0.427 28 T N 2.824 117.436 114.554 0.097 0.000 2.841 28 T HA 0.795 5.150 4.350 0.008 0.000 0.283 28 T C -0.656 174.086 174.700 0.069 0.000 1.000 28 T CA -0.983 61.127 62.100 0.017 0.000 0.977 28 T CB 1.812 70.817 68.868 0.228 0.000 0.979 28 T HN 0.687 nan 8.240 nan 0.000 0.446 29 R N 1.665 122.067 120.500 -0.164 0.000 2.750 29 R HA 0.563 4.908 4.340 0.008 0.000 0.281 29 R C -1.666 174.507 176.300 -0.211 0.000 0.972 29 R CA -1.059 55.018 56.100 -0.040 0.000 0.912 29 R CB 1.583 31.845 30.300 -0.063 0.000 1.187 29 R HN 0.606 nan 8.270 nan 0.000 0.464 30 Y N 1.497 121.763 120.300 -0.056 0.000 2.328 30 Y HA 0.449 5.004 4.550 0.008 0.000 0.333 30 Y C -0.252 175.388 175.900 -0.434 0.000 0.958 30 Y CA -0.781 57.230 58.100 -0.147 0.000 1.167 30 Y CB 1.434 39.767 38.460 -0.212 0.000 1.151 30 Y HN 0.391 nan 8.280 nan 0.000 0.470 31 I N 3.834 124.451 120.570 0.078 0.000 2.404 31 I HA 0.238 4.413 4.170 0.008 0.000 0.293 31 I C -1.175 175.269 176.117 0.544 0.000 0.992 31 I CA -0.949 60.499 61.300 0.247 0.000 1.149 31 I CB 1.367 39.449 38.000 0.137 0.000 1.315 31 I HN 0.451 nan 8.210 nan 0.000 0.446 32 Y N 7.743 128.356 120.300 0.522 0.000 2.356 32 Y HA 0.391 4.945 4.550 0.008 0.000 0.334 32 Y C 0.665 176.699 175.900 0.223 0.000 0.958 32 Y CA -0.416 57.894 58.100 0.351 0.000 1.196 32 Y CB 0.114 38.691 38.460 0.195 0.000 1.137 32 Y HN 0.757 nan 8.280 nan 0.000 0.485 33 N N 3.223 121.760 118.700 -0.272 0.000 3.667 33 N HA -0.326 4.419 4.740 0.008 0.000 0.216 33 N C 0.498 175.992 175.510 -0.027 0.000 0.363 33 N CA 2.217 55.134 53.050 -0.222 0.000 2.308 33 N CB -0.756 37.543 38.487 -0.312 0.000 1.474 33 N HN 0.782 nan 8.380 nan 0.000 0.359 34 R N 1.501 122.012 120.500 0.018 0.000 2.569 34 R HA 0.244 4.588 4.340 0.008 0.000 0.422 34 R C -0.781 175.580 176.300 0.101 0.000 0.980 34 R CA -0.022 56.112 56.100 0.056 0.000 1.164 34 R CB 0.801 31.123 30.300 0.037 0.000 1.520 34 R HN 0.305 nan 8.270 nan 0.000 0.567 35 E N 1.562 121.862 120.200 0.167 0.000 2.114 35 E HA 0.084 4.439 4.350 0.008 0.000 0.266 35 E C -1.173 175.615 176.600 0.312 0.000 0.896 35 E CA -0.272 56.262 56.400 0.223 0.000 0.750 35 E CB 1.258 31.110 29.700 0.252 0.000 1.121 35 E HN 0.101 nan 8.360 nan 0.000 0.413 36 E N 3.878 124.199 120.200 0.202 0.000 2.290 36 E HA 0.003 4.358 4.350 0.008 0.000 0.277 36 E C -0.342 176.379 176.600 0.201 0.000 1.035 36 E CA 0.083 56.566 56.400 0.138 0.000 0.873 36 E CB 0.458 30.202 29.700 0.073 0.000 1.029 36 E HN 0.603 nan 8.360 nan 0.000 0.419 37 Y N 2.135 122.554 120.300 0.198 0.000 2.638 37 Y HA 0.331 4.886 4.550 0.008 0.000 0.275 37 Y C -0.018 175.968 175.900 0.143 0.000 1.122 37 Y CA -0.468 57.718 58.100 0.144 0.000 1.266 37 Y CB 0.345 38.871 38.460 0.110 0.000 1.317 37 Y HN 0.080 nan 8.280 nan 0.000 0.501 38 V N 2.512 122.385 119.914 -0.070 0.000 2.823 38 V HA 0.634 4.759 4.120 0.008 0.000 0.312 38 V C -0.681 175.584 176.094 0.285 0.000 1.072 38 V CA -1.068 61.309 62.300 0.129 0.000 0.937 38 V CB 2.131 33.994 31.823 0.068 0.000 1.013 38 V HN 0.386 nan 8.190 nan 0.000 0.430 39 R N 2.334 123.042 120.500 0.346 0.000 2.707 39 R HA 0.554 4.898 4.340 0.008 0.000 0.272 39 R C -2.420 174.058 176.300 0.297 0.000 1.011 39 R CA -0.675 55.628 56.100 0.338 0.000 0.893 39 R CB 2.324 32.716 30.300 0.153 0.000 1.233 39 R HN 0.736 nan 8.270 nan 0.000 0.464 40 Y N 2.393 122.746 120.300 0.087 0.000 2.338 40 Y HA 0.380 4.934 4.550 0.008 0.000 0.328 40 Y C -1.495 174.354 175.900 -0.085 0.000 0.965 40 Y CA -0.833 57.154 58.100 -0.187 0.000 1.208 40 Y CB 1.422 39.599 38.460 -0.471 0.000 1.132 40 Y HN 0.653 nan 8.280 nan 0.000 0.469 41 D N 3.086 122.979 120.400 -0.844 0.000 2.308 41 D HA 0.280 4.925 4.640 0.008 0.000 0.242 41 D C 0.588 176.456 176.300 -0.720 0.000 1.059 41 D CA -0.090 53.556 54.000 -0.589 0.000 0.830 41 D CB 2.364 42.988 40.800 -0.294 0.000 1.161 41 D HN 0.654 nan 8.370 nan 0.000 0.494 42 S N 2.126 117.558 115.700 -0.446 0.000 2.368 42 S HA -0.203 4.271 4.470 0.008 0.000 0.226 42 S C 0.830 175.319 174.600 -0.185 0.000 1.044 42 S CA 1.436 59.494 58.200 -0.237 0.000 1.062 42 S CB -0.130 63.016 63.200 -0.090 0.000 0.931 42 S HN 0.604 nan 8.310 nan 0.000 0.440 43 D N 0.301 120.603 120.400 -0.162 0.000 2.392 43 D HA 0.004 4.649 4.640 0.008 0.000 0.228 43 D C 1.398 177.627 176.300 -0.119 0.000 1.003 43 D CA 0.291 54.221 54.000 -0.116 0.000 0.917 43 D CB -0.081 40.657 40.800 -0.103 0.000 0.890 43 D HN 0.285 nan 8.370 nan 0.000 0.532 44 V N -1.089 118.718 119.914 -0.178 0.000 3.048 44 V HA 0.297 4.422 4.120 0.008 0.000 0.241 44 V C 1.993 178.024 176.094 -0.106 0.000 1.129 44 V CA 0.939 63.153 62.300 -0.143 0.000 1.128 44 V CB 0.322 32.042 31.823 -0.171 0.000 0.849 44 V HN 0.309 nan 8.190 nan 0.000 0.475 45 G N 1.116 109.829 108.800 -0.145 0.000 2.234 45 G HA2 -0.210 3.754 3.960 0.008 0.000 0.235 45 G HA3 -0.210 3.754 3.960 0.008 0.000 0.235 45 G C 0.169 175.158 174.900 0.148 0.000 0.997 45 G CA 0.454 45.561 45.100 0.012 0.000 0.623 45 G HN 0.719 nan 8.290 nan 0.000 0.514 46 E N -1.280 118.964 120.200 0.074 0.000 2.449 46 E HA 0.560 4.915 4.350 0.008 0.000 0.278 46 E C -0.994 175.696 176.600 0.149 0.000 1.059 46 E CA -1.345 55.188 56.400 0.221 0.000 0.854 46 E CB 0.496 30.313 29.700 0.196 0.000 1.465 46 E HN 0.161 nan 8.360 nan 0.000 0.462 47 Y N 0.548 121.050 120.300 0.335 0.000 2.511 47 Y HA 0.280 4.834 4.550 0.008 0.000 0.332 47 Y C 0.629 176.611 175.900 0.136 0.000 1.177 47 Y CA 0.143 58.402 58.100 0.265 0.000 1.422 47 Y CB 0.621 39.259 38.460 0.297 0.000 1.271 47 Y HN 0.117 nan 8.280 nan 0.000 0.550 48 R N 1.512 122.168 120.500 0.261 0.000 2.673 48 R HA 0.667 5.012 4.340 0.008 0.000 0.281 48 R C -1.011 175.375 176.300 0.143 0.000 0.991 48 R CA -1.200 54.988 56.100 0.147 0.000 0.896 48 R CB 2.006 32.353 30.300 0.078 0.000 1.201 48 R HN 0.728 nan 8.270 nan 0.000 0.457 49 A N 1.516 124.396 122.820 0.099 0.000 2.363 49 A HA 0.283 4.607 4.320 0.008 0.000 0.270 49 A C 1.039 178.678 177.584 0.093 0.000 1.121 49 A CA -0.413 51.683 52.037 0.098 0.000 0.800 49 A CB 0.777 19.817 19.000 0.066 0.000 1.052 49 A HN 0.616 nan 8.150 nan 0.000 0.493 50 V N 1.612 121.593 119.914 0.111 0.000 3.307 50 V HA 0.210 4.335 4.120 0.008 0.000 0.253 50 V C 0.732 176.883 176.094 0.094 0.000 1.149 50 V CA 1.962 64.317 62.300 0.092 0.000 1.112 50 V CB -0.576 31.300 31.823 0.089 0.000 0.777 50 V HN 1.179 nan 8.190 nan 0.000 0.464 51 T N -4.087 110.541 114.554 0.122 0.000 2.864 51 T HA 0.459 4.813 4.350 0.008 0.000 0.289 51 T C 0.522 175.274 174.700 0.086 0.000 1.082 51 T CA -0.288 61.877 62.100 0.109 0.000 1.009 51 T CB 1.706 70.662 68.868 0.145 0.000 1.234 51 T HN 0.075 nan 8.240 nan 0.000 0.526 52 E N 0.459 120.691 120.200 0.053 0.000 2.160 52 E HA -0.074 4.281 4.350 0.008 0.000 0.195 52 E C 1.891 178.489 176.600 -0.004 0.000 0.991 52 E CA 1.219 57.631 56.400 0.020 0.000 0.810 52 E CB -0.389 29.315 29.700 0.006 0.000 0.742 52 E HN 0.726 nan 8.360 nan 0.000 0.466 53 L N -2.762 118.456 121.223 -0.009 0.000 2.599 53 L HA 0.334 4.678 4.340 0.008 0.000 0.230 53 L C 1.673 178.499 176.870 -0.073 0.000 1.141 53 L CA 0.856 55.638 54.840 -0.096 0.000 0.877 53 L CB -0.132 41.807 42.059 -0.201 0.000 1.009 53 L HN -0.109 nan 8.230 nan 0.000 0.447 54 G N -0.356 108.496 108.800 0.087 0.000 3.042 54 G HA2 0.061 4.026 3.960 0.008 0.000 0.212 54 G HA3 0.061 4.026 3.960 0.008 0.000 0.212 54 G C 1.542 176.441 174.900 -0.002 0.000 1.166 54 G CA -0.232 44.977 45.100 0.183 0.000 0.767 54 G HN 0.265 nan 8.290 nan 0.000 0.546 55 R N 0.717 121.197 120.500 -0.033 0.000 2.070 55 R HA -0.070 4.275 4.340 0.008 0.000 0.233 55 R C -0.194 176.030 176.300 -0.127 0.000 1.137 55 R CA 1.624 57.688 56.100 -0.060 0.000 0.945 55 R CB -0.995 29.278 30.300 -0.045 0.000 0.845 55 R HN 0.241 nan 8.270 nan 0.000 0.430 56 P HA -0.172 nan 4.420 nan 0.000 0.216 56 P C 0.293 177.401 177.300 -0.320 0.000 1.150 56 P CA 1.469 64.446 63.100 -0.204 0.000 0.843 56 P CB -0.063 31.511 31.700 -0.209 0.000 0.787 57 D N -0.749 119.352 120.400 -0.499 0.000 2.137 57 D HA -0.051 4.593 4.640 0.008 0.000 0.202 57 D C 2.013 177.727 176.300 -0.977 0.000 0.970 57 D CA 1.275 54.610 54.000 -1.109 0.000 0.837 57 D CB -0.628 39.234 40.800 -1.563 0.000 0.981 57 D HN 0.081 nan 8.370 nan 0.000 0.475 58 A N 1.852 124.400 122.820 -0.454 0.000 1.908 58 A HA -0.209 4.115 4.320 0.008 0.000 0.218 58 A C 2.113 179.654 177.584 -0.071 0.000 1.181 58 A CA 1.356 53.312 52.037 -0.134 0.000 0.627 58 A CB -0.290 18.718 19.000 0.014 0.000 0.818 58 A HN 0.036 nan 8.150 nan 0.000 0.445 59 E N -1.002 119.143 120.200 -0.092 0.000 2.017 59 E HA -0.204 4.150 4.350 0.008 0.000 0.193 59 E C 1.943 178.559 176.600 0.027 0.000 0.997 59 E CA 1.667 58.056 56.400 -0.019 0.000 0.804 59 E CB -0.813 28.867 29.700 -0.034 0.000 0.757 59 E HN 0.752 nan 8.360 nan 0.000 0.448 60 Y N 0.802 120.989 120.300 -0.188 0.000 2.114 60 Y HA -0.223 4.332 4.550 0.008 0.000 0.284 60 Y C 2.076 177.997 175.900 0.034 0.000 1.143 60 Y CA 1.455 59.483 58.100 -0.120 0.000 1.135 60 Y CB -0.680 37.647 38.460 -0.221 0.000 0.980 60 Y HN 0.055 nan 8.280 nan 0.000 0.499 61 W N 0.755 121.830 121.300 -0.375 0.000 2.392 61 W HA -0.147 4.517 4.660 0.007 0.000 0.279 61 W C 1.899 178.289 176.519 -0.216 0.000 1.225 61 W CA 1.112 58.140 57.345 -0.529 0.000 1.233 61 W CB -1.309 27.646 29.460 -0.841 0.000 1.122 61 W HN 0.213 nan 8.180 nan 0.000 0.561 62 N N -0.622 118.163 118.700 0.143 0.000 2.446 62 N HA -0.066 4.678 4.740 0.008 0.000 0.179 62 N C 1.739 177.305 175.510 0.093 0.000 1.054 62 N CA 0.802 53.958 53.050 0.177 0.000 0.905 62 N CB -0.201 38.396 38.487 0.183 0.000 0.973 62 N HN -0.055 nan 8.380 nan 0.000 0.448 63 S N 0.488 116.223 115.700 0.059 0.000 2.377 63 S HA 0.055 4.530 4.470 0.008 0.000 0.223 63 S C 0.607 175.222 174.600 0.025 0.000 1.030 63 S CA 0.585 58.820 58.200 0.059 0.000 0.970 63 S CB 0.128 63.399 63.200 0.118 0.000 0.830 63 S HN 0.288 nan 8.310 nan 0.000 0.473 64 Q N 1.463 121.235 119.800 -0.047 0.000 2.344 64 Q HA 0.169 4.514 4.340 0.008 0.000 0.253 64 Q C -2.002 173.975 176.000 -0.038 0.000 1.050 64 Q CA -1.628 54.129 55.803 -0.077 0.000 0.912 64 Q CB 0.815 29.417 28.738 -0.227 0.000 1.258 64 Q HN 0.244 nan 8.270 nan 0.000 0.443 65 P HA -0.172 nan 4.420 nan 0.000 0.218 65 P C 1.026 178.315 177.300 -0.018 0.000 1.148 65 P CA 1.089 64.189 63.100 -0.000 0.000 0.822 65 P CB 0.491 32.194 31.700 0.006 0.000 0.784 66 E N -0.561 119.618 120.200 -0.036 0.000 2.001 66 E HA -0.170 4.184 4.350 0.008 0.000 0.195 66 E C 1.871 178.428 176.600 -0.070 0.000 1.002 66 E CA 1.090 57.461 56.400 -0.049 0.000 0.819 66 E CB -0.599 29.067 29.700 -0.055 0.000 0.769 66 E HN -0.016 nan 8.360 nan 0.000 0.454 67 I N 0.855 121.358 120.570 -0.110 0.000 2.113 67 I HA -0.323 3.851 4.170 0.008 0.000 0.242 67 I C 2.356 178.436 176.117 -0.061 0.000 1.057 67 I CA 1.037 62.246 61.300 -0.152 0.000 1.314 67 I CB -0.630 37.202 38.000 -0.279 0.000 1.022 67 I HN 0.257 nan 8.210 nan 0.000 0.408 68 L N 0.063 121.290 121.223 0.005 0.000 2.042 68 L HA -0.220 4.124 4.340 0.008 0.000 0.210 68 L C 2.416 179.260 176.870 -0.045 0.000 1.076 68 L CA 1.952 56.822 54.840 0.051 0.000 0.749 68 L CB -0.952 41.160 42.059 0.087 0.000 0.893 68 L HN 0.309 nan 8.230 nan 0.000 0.432 69 E N -0.747 119.430 120.200 -0.039 0.000 2.112 69 E HA -0.198 4.156 4.350 0.008 0.000 0.190 69 E C 2.340 178.899 176.600 -0.069 0.000 0.979 69 E CA 0.569 56.942 56.400 -0.045 0.000 0.814 69 E CB 0.017 29.702 29.700 -0.026 0.000 0.762 69 E HN 0.452 nan 8.360 nan 0.000 0.460 70 R N 0.215 120.668 120.500 -0.077 0.000 2.082 70 R HA -0.127 4.218 4.340 0.008 0.000 0.234 70 R C 2.259 178.494 176.300 -0.109 0.000 1.136 70 R CA 2.152 58.204 56.100 -0.079 0.000 0.935 70 R CB -0.403 29.846 30.300 -0.086 0.000 0.842 70 R HN 0.058 nan 8.270 nan 0.000 0.430 71 T N 0.550 115.005 114.554 -0.165 0.000 2.570 71 T HA -0.237 4.117 4.350 0.008 0.000 0.266 71 T C 1.836 176.295 174.700 -0.401 0.000 1.071 71 T CA 1.900 63.817 62.100 -0.305 0.000 1.172 71 T CB -0.393 68.193 68.868 -0.470 0.000 0.864 71 T HN 0.331 nan 8.240 nan 0.000 0.421 72 R N 0.683 120.927 120.500 -0.427 0.000 2.154 72 R HA -0.117 4.228 4.340 0.008 0.000 0.248 72 R C 2.360 178.632 176.300 -0.047 0.000 1.155 72 R CA 1.469 57.448 56.100 -0.201 0.000 0.979 72 R CB -0.363 29.901 30.300 -0.060 0.000 0.869 72 R HN 0.438 nan 8.270 nan 0.000 0.452 73 A N 0.223 123.009 122.820 -0.055 0.000 2.081 73 A HA -0.034 4.291 4.320 0.008 0.000 0.214 73 A C 1.554 179.141 177.584 0.006 0.000 1.158 73 A CA 0.546 52.576 52.037 -0.012 0.000 0.724 73 A CB -0.116 18.875 19.000 -0.015 0.000 0.826 73 A HN 0.382 nan 8.150 nan 0.000 0.463 74 E N -0.057 120.139 120.200 -0.007 0.000 2.233 74 E HA -0.198 4.157 4.350 0.008 0.000 0.199 74 E C 1.769 178.403 176.600 0.057 0.000 1.004 74 E CA 1.204 57.620 56.400 0.027 0.000 0.819 74 E CB -0.529 29.186 29.700 0.025 0.000 0.738 74 E HN 0.407 nan 8.360 nan 0.000 0.478 75 V N 1.880 121.827 119.914 0.056 0.000 2.380 75 V HA -0.279 3.845 4.120 0.008 0.000 0.251 75 V C 1.583 177.722 176.094 0.074 0.000 1.063 75 V CA 2.163 64.499 62.300 0.060 0.000 1.055 75 V CB -0.129 31.730 31.823 0.059 0.000 0.657 75 V HN 0.246 nan 8.190 nan 0.000 0.455 76 D N -0.945 119.498 120.400 0.071 0.000 2.290 76 D HA -0.065 4.580 4.640 0.008 0.000 0.224 76 D C 2.203 178.570 176.300 0.112 0.000 0.967 76 D CA 1.658 55.710 54.000 0.085 0.000 0.893 76 D CB -0.206 40.628 40.800 0.057 0.000 1.037 76 D HN 0.645 nan 8.370 nan 0.000 0.477 77 T N -0.494 114.109 114.554 0.082 0.000 2.881 77 T HA -0.009 4.345 4.350 0.008 0.000 0.270 77 T C 1.773 176.571 174.700 0.163 0.000 1.068 77 T CA 1.448 63.595 62.100 0.078 0.000 1.131 77 T CB 0.119 69.007 68.868 0.033 0.000 0.871 77 T HN 0.072 nan 8.240 nan 0.000 0.479 78 A N -0.150 122.768 122.820 0.162 0.000 2.011 78 A HA 0.353 4.678 4.320 0.008 0.000 0.204 78 A C 2.584 180.291 177.584 0.206 0.000 1.520 78 A CA 0.512 52.660 52.037 0.185 0.000 0.819 78 A CB -0.568 18.510 19.000 0.130 0.000 1.087 78 A HN 0.605 nan 8.150 nan 0.000 0.526 79 c N -0.476 118.240 118.600 0.193 0.000 2.489 79 c HA 0.058 4.632 4.570 0.008 0.000 0.279 79 c C 2.699 177.042 174.090 0.422 0.000 1.266 79 c CA 1.164 57.669 56.329 0.293 0.000 1.707 79 c CB -1.237 41.328 42.510 0.090 0.000 2.059 79 c HN 0.662 nan 8.230 nan 0.000 0.481 80 R N 0.106 120.781 120.500 0.292 0.000 2.081 80 R HA -0.180 4.164 4.340 0.008 0.000 0.235 80 R C 2.344 178.803 176.300 0.266 0.000 1.131 80 R CA 1.998 58.259 56.100 0.269 0.000 0.960 80 R CB -0.554 29.848 30.300 0.171 0.000 0.856 80 R HN 0.728 nan 8.270 nan 0.000 0.436 81 H N 0.954 120.109 119.070 0.142 0.000 2.253 81 H HA -0.109 4.452 4.556 0.008 0.000 0.296 81 H C 1.643 177.034 175.328 0.105 0.000 1.074 81 H CA 2.463 58.574 56.048 0.104 0.000 1.263 81 H CB -0.514 29.294 29.762 0.077 0.000 1.363 81 H HN 0.194 nan 8.280 nan 0.000 0.489 82 N N -0.405 118.181 118.700 -0.191 0.000 2.061 82 N HA -0.212 4.533 4.740 0.008 0.000 0.193 82 N C 1.908 177.331 175.510 -0.145 0.000 1.030 82 N CA 1.583 54.478 53.050 -0.259 0.000 0.856 82 N CB -0.974 37.483 38.487 -0.049 0.000 1.023 82 N HN 0.452 nan 8.380 nan 0.000 0.424 83 Y N 1.414 121.616 120.300 -0.164 0.000 2.114 83 Y HA -0.208 4.346 4.550 0.006 0.000 0.284 83 Y C 2.320 178.125 175.900 -0.158 0.000 1.143 83 Y CA 1.765 59.699 58.100 -0.275 0.000 1.135 83 Y CB -0.250 37.937 38.460 -0.455 0.000 0.980 83 Y HN 0.050 nan 8.280 nan 0.000 0.499 84 E N -0.429 119.865 120.200 0.158 0.000 2.005 84 E HA -0.101 4.253 4.350 0.008 0.000 0.198 84 E C 2.254 178.852 176.600 -0.003 0.000 1.010 84 E CA 1.565 58.033 56.400 0.112 0.000 0.825 84 E CB -1.051 28.737 29.700 0.146 0.000 0.769 84 E HN 0.543 nan 8.360 nan 0.000 0.456 85 G N 0.748 109.530 108.800 -0.030 0.000 2.813 85 G HA2 -0.173 3.791 3.960 0.008 0.000 0.208 85 G HA3 -0.173 3.791 3.960 0.008 0.000 0.208 85 G C -1.091 173.731 174.900 -0.129 0.000 1.395 85 G CA 1.055 46.115 45.100 -0.067 0.000 0.849 85 G HN 0.211 nan 8.290 nan 0.000 0.617 86 P HA -0.159 nan 4.420 nan 0.000 0.206 86 P C 1.830 179.020 177.300 -0.183 0.000 1.142 86 P CA 1.772 64.770 63.100 -0.169 0.000 0.946 86 P CB -0.116 31.475 31.700 -0.181 0.000 0.777 87 E N -0.830 119.231 120.200 -0.231 0.000 2.136 87 E HA -0.182 4.172 4.350 0.008 0.000 0.202 87 E C 1.927 178.346 176.600 -0.301 0.000 1.019 87 E CA 1.729 57.955 56.400 -0.290 0.000 0.819 87 E CB -1.765 27.658 29.700 -0.463 0.000 0.739 87 E HN 0.336 nan 8.360 nan 0.000 0.458 88 T N 0.538 114.909 114.554 -0.305 0.000 3.007 88 T HA -0.044 4.311 4.350 0.008 0.000 0.270 88 T C 1.720 176.340 174.700 -0.134 0.000 1.107 88 T CA 1.300 63.267 62.100 -0.221 0.000 1.118 88 T CB -0.067 68.708 68.868 -0.155 0.000 0.889 88 T HN 0.260 nan 8.240 nan 0.000 0.506 89 S N -1.051 114.572 115.700 -0.129 0.000 2.559 89 S HA 0.259 4.733 4.470 0.008 0.000 0.226 89 S C 1.299 175.827 174.600 -0.119 0.000 1.000 89 S CA -0.396 57.743 58.200 -0.101 0.000 0.948 89 S CB 0.479 63.630 63.200 -0.083 0.000 0.870 89 S HN 0.235 nan 8.310 nan 0.000 0.497 90 T N 1.653 116.119 114.554 -0.147 0.000 3.409 90 T HA 0.209 4.563 4.350 0.008 0.000 0.188 90 T C 1.754 176.334 174.700 -0.199 0.000 0.929 90 T CA 0.673 62.661 62.100 -0.187 0.000 1.184 90 T CB -0.311 68.439 68.868 -0.196 0.000 1.570 90 T HN 0.330 nan 8.240 nan 0.000 0.367 91 S N 2.017 117.621 115.700 -0.160 0.000 2.371 91 S HA 0.025 4.499 4.470 0.008 0.000 0.224 91 S C 1.770 176.410 174.600 0.066 0.000 1.029 91 S CA 0.777 58.960 58.200 -0.028 0.000 0.978 91 S CB -0.366 62.931 63.200 0.162 0.000 0.833 91 S HN 0.128 nan 8.310 nan 0.000 0.466 92 L N 0.976 122.176 121.223 -0.040 0.000 2.551 92 L HA 0.163 4.508 4.340 0.008 0.000 0.228 92 L C 1.007 177.880 176.870 0.005 0.000 1.153 92 L CA 1.116 55.937 54.840 -0.032 0.000 0.851 92 L CB -0.613 41.342 42.059 -0.174 0.000 0.959 92 L HN 0.099 nan 8.230 nan 0.000 0.451 93 R N 0.402 120.896 120.500 -0.010 0.000 2.335 93 R HA 0.518 4.862 4.340 0.008 0.000 0.302 93 R C -1.627 174.684 176.300 0.018 0.000 1.147 93 R CA -0.463 55.636 56.100 -0.002 0.000 1.111 93 R CB 0.688 30.965 30.300 -0.038 0.000 1.122 93 R HN -0.135 nan 8.270 nan 0.000 0.557 94 L N 2.051 123.371 121.223 0.162 0.000 4.439 94 L HA 0.110 4.455 4.340 0.008 0.000 0.261 94 L C -1.435 175.573 176.870 0.229 0.000 1.052 94 L CA -0.188 54.804 54.840 0.253 0.000 1.191 94 L CB 1.610 43.770 42.059 0.169 0.000 1.969 94 L HN 0.416 nan 8.230 nan 0.000 0.580 95 E N 2.888 123.288 120.200 0.333 0.000 2.182 95 E HA 0.270 4.624 4.350 0.008 0.000 0.258 95 E C -0.455 176.245 176.600 0.165 0.000 0.879 95 E CA -0.398 56.138 56.400 0.227 0.000 0.754 95 E CB 2.154 32.010 29.700 0.260 0.000 1.162 95 E HN 0.530 nan 8.360 nan 0.000 0.419 96 Q N 5.241 125.097 119.800 0.094 0.000 2.271 96 Q HA 0.136 4.481 4.340 0.008 0.000 0.273 96 Q C -2.064 173.930 176.000 -0.011 0.000 1.051 96 Q CA -1.309 54.505 55.803 0.019 0.000 0.901 96 Q CB 0.606 29.363 28.738 0.032 0.000 1.174 96 Q HN 0.122 nan 8.270 nan 0.000 0.385 97 P HA 0.051 nan 4.420 nan 0.000 0.272 97 P C -1.014 176.270 177.300 -0.027 0.000 1.223 97 P CA -0.044 63.028 63.100 -0.047 0.000 0.784 97 P CB 0.661 32.199 31.700 -0.271 0.000 0.923 98 N N 0.705 119.418 118.700 0.021 0.000 2.442 98 N HA 0.300 5.045 4.740 0.008 0.000 0.274 98 N C -0.609 174.905 175.510 0.008 0.000 1.002 98 N CA -0.432 52.626 53.050 0.012 0.000 0.910 98 N CB 2.226 40.733 38.487 0.033 0.000 1.244 98 N HN 0.217 nan 8.380 nan 0.000 0.492 99 V N -0.326 119.578 119.914 -0.016 0.000 2.547 99 V HA 1.005 5.129 4.120 0.008 0.000 0.299 99 V C -0.041 176.060 176.094 0.011 0.000 1.040 99 V CA -0.771 61.517 62.300 -0.021 0.000 0.913 99 V CB 1.263 33.044 31.823 -0.070 0.000 0.992 99 V HN 0.677 nan 8.190 nan 0.000 0.449 100 A N 5.512 128.350 122.820 0.029 0.000 2.515 100 A HA 0.883 5.207 4.320 0.008 0.000 0.298 100 A C -0.786 176.851 177.584 0.087 0.000 1.059 100 A CA -0.730 51.344 52.037 0.061 0.000 0.698 100 A CB 1.832 20.868 19.000 0.060 0.000 1.289 100 A HN 1.508 nan 8.150 nan 0.000 0.404 101 I N -0.692 119.958 120.570 0.133 0.000 2.433 101 I HA 0.793 4.967 4.170 0.008 0.000 0.292 101 I C -0.549 175.650 176.117 0.136 0.000 1.001 101 I CA -0.478 60.928 61.300 0.178 0.000 1.119 101 I CB 1.143 39.317 38.000 0.291 0.000 1.289 101 I HN 0.355 nan 8.210 nan 0.000 0.438 102 S N 5.127 120.864 115.700 0.060 0.000 2.548 102 S HA 0.583 5.057 4.470 0.008 0.000 0.286 102 S C -0.719 173.792 174.600 -0.149 0.000 1.098 102 S CA -0.565 57.634 58.200 -0.002 0.000 0.930 102 S CB 2.300 65.513 63.200 0.021 0.000 1.070 102 S HN 0.582 nan 8.310 nan 0.000 0.480 103 L N 2.971 124.089 121.223 -0.175 0.000 2.361 103 L HA 0.556 4.901 4.340 0.008 0.000 0.278 103 L C 0.423 177.201 176.870 -0.153 0.000 1.113 103 L CA 0.749 55.420 54.840 -0.280 0.000 0.849 103 L CB 0.741 42.693 42.059 -0.178 0.000 1.155 103 L HN 0.728 nan 8.230 nan 0.000 0.452 104 S N 3.685 119.297 115.700 -0.147 0.000 2.795 104 S HA 0.696 5.171 4.470 0.008 0.000 0.308 104 S C 0.228 174.845 174.600 0.029 0.000 1.098 104 S CA -0.411 57.751 58.200 -0.063 0.000 0.934 104 S CB 0.883 64.053 63.200 -0.050 0.000 1.300 104 S HN 0.596 nan 8.310 nan 0.000 0.566 105 R N 0.471 121.005 120.500 0.056 0.000 3.770 105 R HA -0.134 4.211 4.340 0.008 0.000 0.305 105 R C 1.081 177.373 176.300 -0.014 0.000 1.184 105 R CA 2.013 58.236 56.100 0.205 0.000 0.823 105 R CB -3.125 27.392 30.300 0.361 0.000 1.285 105 R HN 1.446 nan 8.270 nan 0.000 0.499 106 T N -3.917 110.534 114.554 -0.172 0.000 8.890 106 T HA -0.381 3.974 4.350 0.008 0.000 0.417 106 T C 0.534 175.006 174.700 -0.382 0.000 1.454 106 T CA 2.254 64.191 62.100 -0.273 0.000 2.469 106 T CB -0.376 68.403 68.868 -0.148 0.000 2.990 106 T HN 0.553 nan 8.240 nan 0.000 1.274 107 E N 0.807 120.568 120.200 -0.732 0.000 2.538 107 E HA 0.783 5.138 4.350 0.008 0.000 0.232 107 E C -0.246 176.216 176.600 -0.230 0.000 0.830 107 E CA -0.374 55.803 56.400 -0.372 0.000 0.916 107 E CB 0.866 30.436 29.700 -0.216 0.000 1.567 107 E HN 0.450 nan 8.360 nan 0.000 0.389 108 A N 1.199 123.980 122.820 -0.064 0.000 2.736 108 A HA 0.401 4.725 4.320 0.008 0.000 0.335 108 A C -0.118 177.511 177.584 0.076 0.000 1.446 108 A CA -0.405 51.647 52.037 0.024 0.000 1.028 108 A CB -0.435 18.581 19.000 0.026 0.000 1.154 108 A HN 0.439 nan 8.150 nan 0.000 0.507 109 L N 1.539 122.846 121.223 0.140 0.000 3.550 109 L HA -0.180 4.164 4.340 0.008 0.000 0.523 109 L C 0.259 177.169 176.870 0.066 0.000 1.312 109 L CA 0.534 55.443 54.840 0.114 0.000 0.864 109 L CB -2.079 40.025 42.059 0.076 0.000 1.592 109 L HN 0.869 nan 8.230 nan 0.000 0.859 110 N N -0.610 118.140 118.700 0.083 0.000 2.317 110 N HA 0.121 4.865 4.740 0.008 0.000 0.199 110 N C 0.777 176.214 175.510 -0.122 0.000 1.145 110 N CA 0.281 53.327 53.050 -0.006 0.000 0.882 110 N CB 0.502 39.006 38.487 0.028 0.000 1.113 110 N HN 0.699 nan 8.380 nan 0.000 0.486 111 H N -0.841 118.185 119.070 -0.074 0.000 3.411 111 H HA 0.203 4.763 4.556 0.007 0.000 0.232 111 H C -1.145 173.830 175.328 -0.588 0.000 1.322 111 H CA -0.181 55.717 56.048 -0.251 0.000 1.077 111 H CB 0.096 29.705 29.762 -0.255 0.000 2.741 111 H HN 0.047 nan 8.280 nan 0.000 0.596 112 H N 0.730 119.830 119.070 0.050 0.000 2.673 112 H HA 0.153 4.713 4.556 0.007 0.000 0.293 112 H C 0.460 175.738 175.328 -0.084 0.000 1.065 112 H CA -0.410 55.628 56.048 -0.017 0.000 1.236 112 H CB 0.594 30.343 29.762 -0.022 0.000 1.389 112 H HN 0.489 nan 8.280 nan 0.000 0.481 113 N N 0.460 119.074 118.700 -0.143 0.000 2.382 113 N HA -0.022 4.723 4.740 0.008 0.000 0.200 113 N C -0.166 175.183 175.510 -0.269 0.000 1.122 113 N CA -0.087 52.843 53.050 -0.200 0.000 0.870 113 N CB 0.167 38.545 38.487 -0.183 0.000 1.176 113 N HN 0.233 nan 8.380 nan 0.000 0.474 114 T N 1.651 116.095 114.554 -0.184 0.000 2.738 114 T HA 0.318 4.673 4.350 0.008 0.000 0.294 114 T C -0.229 174.303 174.700 -0.281 0.000 0.914 114 T CA -0.539 61.427 62.100 -0.223 0.000 1.052 114 T CB 0.667 69.458 68.868 -0.128 0.000 0.897 114 T HN -0.054 nan 8.240 nan 0.000 0.522 115 L N 4.580 125.546 121.223 -0.427 0.000 2.313 115 L HA 0.355 4.699 4.340 0.008 0.000 0.282 115 L C -0.084 176.710 176.870 -0.126 0.000 1.092 115 L CA -0.130 54.445 54.840 -0.442 0.000 0.831 115 L CB 0.986 42.572 42.059 -0.787 0.000 1.159 115 L HN 0.456 nan 8.230 nan 0.000 0.442 116 V N 3.851 123.776 119.914 0.017 0.000 2.417 116 V HA 0.339 4.464 4.120 0.008 0.000 0.291 116 V C -0.330 175.903 176.094 0.231 0.000 1.024 116 V CA -0.632 61.751 62.300 0.138 0.000 0.861 116 V CB 1.740 33.596 31.823 0.054 0.000 0.985 116 V HN 0.865 nan 8.190 nan 0.000 0.436 117 c N 5.332 124.106 118.600 0.290 0.000 2.303 117 c HA 0.705 5.279 4.570 0.008 0.000 0.326 117 c C 0.632 174.766 174.090 0.073 0.000 1.285 117 c CA -0.482 55.930 56.329 0.139 0.000 1.675 117 c CB 0.597 43.062 42.510 -0.075 0.000 2.289 117 c HN 0.953 nan 8.230 nan 0.000 0.512 118 S N 5.977 121.711 115.700 0.056 0.000 2.461 118 S HA 0.592 5.067 4.470 0.008 0.000 0.322 118 S C -0.795 173.834 174.600 0.048 0.000 1.063 118 S CA -0.493 57.743 58.200 0.061 0.000 1.120 118 S CB 0.594 63.833 63.200 0.065 0.000 0.968 118 S HN 0.706 nan 8.310 nan 0.000 0.467 119 V N 4.956 124.905 119.914 0.058 0.000 2.333 119 V HA 0.586 4.711 4.120 0.008 0.000 0.274 119 V C 0.716 176.961 176.094 0.252 0.000 1.028 119 V CA -0.395 61.937 62.300 0.053 0.000 0.851 119 V CB 0.262 32.018 31.823 -0.112 0.000 1.000 119 V HN 1.020 nan 8.190 nan 0.000 0.456 120 T N -0.133 114.559 114.554 0.229 0.000 2.916 120 T HA 0.576 4.931 4.350 0.008 0.000 0.292 120 T C -0.274 174.571 174.700 0.242 0.000 1.064 120 T CA -0.508 61.740 62.100 0.246 0.000 1.011 120 T CB 1.840 70.780 68.868 0.120 0.000 1.152 120 T HN 0.552 nan 8.240 nan 0.000 0.510 121 D N 0.016 120.493 120.400 0.128 0.000 2.772 121 D HA -0.127 4.518 4.640 0.008 0.000 0.233 121 D C -0.320 176.072 176.300 0.154 0.000 1.143 121 D CA 1.201 55.250 54.000 0.082 0.000 0.700 121 D CB -1.911 38.932 40.800 0.072 0.000 1.076 121 D HN 0.644 nan 8.370 nan 0.000 0.430 122 F N -1.304 118.693 119.950 0.079 0.000 2.523 122 F HA 0.771 5.309 4.527 0.019 0.000 0.329 122 F C -0.554 175.437 175.800 0.319 0.000 1.061 122 F CA -1.431 56.598 58.000 0.048 0.000 0.967 122 F CB 1.392 40.251 39.000 -0.234 0.000 1.218 122 F HN -0.107 nan 8.300 nan 0.000 0.480 123 Y N 2.357 122.906 120.300 0.415 0.000 2.480 123 Y HA 0.481 5.037 4.550 0.010 0.000 0.329 123 Y C -2.908 173.321 175.900 0.548 0.000 1.127 123 Y CA -2.349 56.028 58.100 0.463 0.000 1.037 123 Y CB 2.305 40.947 38.460 0.303 0.000 1.320 123 Y HN 0.519 nan 8.280 nan 0.000 0.446 124 P HA 0.226 nan 4.420 nan 0.000 0.297 124 P C -0.107 177.178 177.300 -0.025 0.000 1.303 124 P CA 0.311 63.171 63.100 -0.400 0.000 0.753 124 P CB 0.748 32.267 31.700 -0.302 0.000 1.281 125 A N -1.296 121.294 122.820 -0.382 0.000 2.209 125 A HA -0.079 4.246 4.320 0.008 0.000 0.212 125 A C 1.221 178.731 177.584 -0.124 0.000 1.158 125 A CA 0.676 52.365 52.037 -0.579 0.000 0.742 125 A CB -0.941 17.404 19.000 -1.091 0.000 0.790 125 A HN 0.430 nan 8.150 nan 0.000 0.472 126 K N 0.630 120.980 120.400 -0.084 0.000 2.379 126 K HA 0.461 4.785 4.320 0.008 0.000 0.284 126 K C -1.014 175.562 176.600 -0.040 0.000 1.044 126 K CA 0.217 56.451 56.287 -0.090 0.000 0.974 126 K CB 0.096 32.508 32.500 -0.145 0.000 0.962 126 K HN 0.397 nan 8.250 nan 0.000 0.474 127 I N 2.664 123.206 120.570 -0.047 0.000 2.897 127 I HA 0.223 4.398 4.170 0.008 0.000 0.299 127 I C -2.031 174.040 176.117 -0.077 0.000 1.527 127 I CA -0.859 60.400 61.300 -0.069 0.000 0.979 127 I CB 2.160 40.043 38.000 -0.195 0.000 1.360 127 I HN 0.546 nan 8.210 nan 0.000 0.495 128 K N 4.607 124.958 120.400 -0.081 0.000 2.565 128 K HA 0.696 5.020 4.320 0.008 0.000 0.249 128 K C -2.189 174.373 176.600 -0.063 0.000 0.958 128 K CA -0.398 55.859 56.287 -0.050 0.000 0.806 128 K CB 1.923 34.419 32.500 -0.006 0.000 1.194 128 K HN 0.269 nan 8.250 nan 0.000 0.434 129 V N 4.852 124.722 119.914 -0.074 0.000 2.540 129 V HA 0.657 4.782 4.120 0.008 0.000 0.302 129 V C -0.342 175.690 176.094 -0.103 0.000 1.035 129 V CA -0.853 61.377 62.300 -0.118 0.000 0.873 129 V CB 1.705 33.417 31.823 -0.186 0.000 0.992 129 V HN 0.745 nan 8.190 nan 0.000 0.428 130 R N 2.231 122.664 120.500 -0.112 0.000 2.854 130 R HA 0.590 4.935 4.340 0.008 0.000 0.271 130 R C -1.817 174.294 176.300 -0.315 0.000 0.994 130 R CA -0.670 55.316 56.100 -0.191 0.000 0.945 130 R CB 2.476 32.631 30.300 -0.242 0.000 1.194 130 R HN 0.636 nan 8.270 nan 0.000 0.476 131 W N 1.112 122.229 121.300 -0.305 0.000 2.632 131 W HA 0.481 5.143 4.660 0.003 0.000 0.328 131 W C -0.975 175.290 176.519 -0.423 0.000 1.044 131 W CA -0.427 56.810 57.345 -0.178 0.000 1.225 131 W CB 1.420 30.845 29.460 -0.058 0.000 1.396 131 W HN 0.321 nan 8.180 nan 0.000 0.499 132 F N 2.518 122.708 119.950 0.399 0.000 2.529 132 F HA 0.468 4.969 4.527 -0.043 0.000 0.320 132 F C 0.190 176.075 175.800 0.141 0.000 1.118 132 F CA -1.151 56.967 58.000 0.197 0.000 0.915 132 F CB 1.800 40.866 39.000 0.109 0.000 1.161 132 F HN 0.052 nan 8.300 nan 0.000 0.445 133 R N 3.749 124.344 120.500 0.159 0.000 2.239 133 R HA 0.229 4.573 4.340 0.008 0.000 0.332 133 R C -0.054 176.204 176.300 -0.070 0.000 0.988 133 R CA -0.261 55.754 56.100 -0.141 0.000 0.859 133 R CB 0.243 30.429 30.300 -0.191 0.000 1.148 133 R HN 0.986 nan 8.270 nan 0.000 0.482 134 N N 2.619 121.262 118.700 -0.093 0.000 2.689 134 N HA -0.287 4.457 4.740 0.008 0.000 0.263 134 N C 0.451 175.960 175.510 -0.001 0.000 0.987 134 N CA 0.425 53.447 53.050 -0.047 0.000 0.782 134 N CB -0.853 37.589 38.487 -0.075 0.000 0.903 134 N HN 0.990 nan 8.380 nan 0.000 0.547 135 G N -0.701 108.119 108.800 0.032 0.000 2.313 135 G HA2 -0.294 3.670 3.960 0.008 0.000 0.215 135 G HA3 -0.294 3.670 3.960 0.008 0.000 0.215 135 G C -0.076 174.880 174.900 0.094 0.000 1.023 135 G CA 0.426 45.535 45.100 0.015 0.000 0.626 135 G HN 0.626 nan 8.290 nan 0.000 0.503 136 Q N 0.399 120.300 119.800 0.168 0.000 2.297 136 Q HA 0.648 4.992 4.340 0.008 0.000 0.268 136 Q C -0.324 175.874 176.000 0.329 0.000 1.045 136 Q CA -0.592 55.347 55.803 0.225 0.000 0.861 136 Q CB 2.022 30.820 28.738 0.100 0.000 1.344 136 Q HN 0.395 nan 8.270 nan 0.000 0.452 137 E N 0.964 121.286 120.200 0.203 0.000 2.313 137 E HA 0.060 4.415 4.350 0.008 0.000 0.276 137 E C -0.837 175.706 176.600 -0.095 0.000 1.031 137 E CA -0.378 55.912 56.400 -0.183 0.000 0.857 137 E CB 0.774 30.265 29.700 -0.349 0.000 1.040 137 E HN 0.278 nan 8.360 nan 0.000 0.408 138 E N 2.760 122.903 120.200 -0.095 0.000 2.044 138 E HA 0.147 4.502 4.350 0.008 0.000 0.282 138 E C -0.263 176.325 176.600 -0.020 0.000 1.031 138 E CA -0.056 56.334 56.400 -0.017 0.000 0.824 138 E CB 1.326 31.046 29.700 0.034 0.000 1.076 138 E HN 0.544 nan 8.360 nan 0.000 0.395 139 T N 1.430 115.970 114.554 -0.023 0.000 2.953 139 T HA 0.097 4.451 4.350 0.008 0.000 0.247 139 T C 0.647 175.343 174.700 -0.006 0.000 1.029 139 T CA 0.052 62.142 62.100 -0.017 0.000 1.144 139 T CB 0.346 69.202 68.868 -0.019 0.000 0.870 139 T HN 0.168 nan 8.240 nan 0.000 0.446 140 V N 1.743 121.650 119.914 -0.011 0.000 2.488 140 V HA 0.540 4.665 4.120 0.008 0.000 0.277 140 V C 1.149 177.227 176.094 -0.027 0.000 1.046 140 V CA 0.684 62.975 62.300 -0.015 0.000 0.986 140 V CB 0.387 32.202 31.823 -0.013 0.000 0.989 140 V HN 0.799 nan 8.190 nan 0.000 0.475 141 G N 3.993 112.773 108.800 -0.032 0.000 2.135 141 G HA2 -0.119 3.845 3.960 0.008 0.000 0.183 141 G HA3 -0.119 3.845 3.960 0.008 0.000 0.183 141 G C -0.216 174.638 174.900 -0.077 0.000 1.004 141 G CA -0.194 44.869 45.100 -0.062 0.000 0.677 141 G HN 1.423 nan 8.290 nan 0.000 0.512 142 V N -2.297 117.606 119.914 -0.018 0.000 2.417 142 V HA 0.907 5.032 4.120 0.008 0.000 0.291 142 V C 0.057 176.179 176.094 0.047 0.000 1.024 142 V CA -0.377 61.950 62.300 0.046 0.000 0.861 142 V CB 1.864 33.766 31.823 0.133 0.000 0.985 142 V HN 0.797 nan 8.190 nan 0.000 0.436 143 S N 3.341 119.077 115.700 0.060 0.000 2.707 143 S HA 0.653 5.128 4.470 0.008 0.000 0.303 143 S C -0.238 174.406 174.600 0.074 0.000 1.132 143 S CA -0.373 57.854 58.200 0.045 0.000 1.046 143 S CB 1.232 64.438 63.200 0.010 0.000 1.004 143 S HN 0.990 nan 8.310 nan 0.000 0.483 144 S N 3.164 118.901 115.700 0.063 0.000 2.462 144 S HA 0.519 4.994 4.470 0.008 0.000 0.294 144 S C 0.489 175.118 174.600 0.049 0.000 1.144 144 S CA -0.804 57.434 58.200 0.064 0.000 1.088 144 S CB 1.399 64.630 63.200 0.051 0.000 1.009 144 S HN 0.855 nan 8.310 nan 0.000 0.484 145 T N 1.185 115.772 114.554 0.055 0.000 2.828 145 T HA 0.331 4.686 4.350 0.008 0.000 0.290 145 T C 0.114 174.843 174.700 0.048 0.000 1.019 145 T CA -0.853 61.275 62.100 0.047 0.000 1.031 145 T CB 0.257 69.156 68.868 0.052 0.000 1.001 145 T HN 0.346 nan 8.240 nan 0.000 0.531 146 Q N 0.378 120.202 119.800 0.041 0.000 2.474 146 Q HA 0.248 4.592 4.340 0.008 0.000 0.256 146 Q C 0.025 176.061 176.000 0.059 0.000 1.048 146 Q CA -0.413 55.413 55.803 0.040 0.000 0.922 146 Q CB 0.252 29.009 28.738 0.031 0.000 1.288 146 Q HN 0.666 nan 8.270 nan 0.000 0.484 147 L N 2.894 124.150 121.223 0.056 0.000 2.410 147 L HA 0.099 4.444 4.340 0.008 0.000 0.273 147 L C -0.318 176.624 176.870 0.121 0.000 1.144 147 L CA -0.200 54.690 54.840 0.085 0.000 0.863 147 L CB 0.314 42.372 42.059 -0.002 0.000 1.140 147 L HN 0.514 nan 8.230 nan 0.000 0.463 148 I N 5.019 125.677 120.570 0.146 0.000 2.392 148 I HA 0.320 4.495 4.170 0.008 0.000 0.295 148 I C 0.346 176.544 176.117 0.135 0.000 0.985 148 I CA -0.073 61.292 61.300 0.108 0.000 1.221 148 I CB 1.415 39.452 38.000 0.061 0.000 1.366 148 I HN 0.450 nan 8.210 nan 0.000 0.467 149 R N 4.758 125.275 120.500 0.028 0.000 2.246 149 R HA 0.343 4.687 4.340 0.008 0.000 0.332 149 R C 0.345 176.515 176.300 -0.217 0.000 0.974 149 R CA -0.427 55.549 56.100 -0.208 0.000 0.837 149 R CB 0.471 30.658 30.300 -0.188 0.000 1.145 149 R HN 0.577 nan 8.270 nan 0.000 0.467 150 N N 2.872 121.413 118.700 -0.265 0.000 2.223 150 N HA -0.086 4.659 4.740 0.008 0.000 0.185 150 N C 1.156 176.571 175.510 -0.159 0.000 1.016 150 N CA 1.570 54.519 53.050 -0.168 0.000 0.863 150 N CB 0.105 38.505 38.487 -0.145 0.000 0.983 150 N HN 0.929 nan 8.380 nan 0.000 0.429 151 G N 0.909 109.568 108.800 -0.234 0.000 2.213 151 G HA2 -0.239 3.725 3.960 0.008 0.000 0.226 151 G HA3 -0.239 3.725 3.960 0.008 0.000 0.226 151 G C 0.043 174.862 174.900 -0.135 0.000 0.992 151 G CA 0.454 45.438 45.100 -0.194 0.000 0.632 151 G HN 0.526 nan 8.290 nan 0.000 0.511 152 D N -1.141 119.206 120.400 -0.088 0.000 2.491 152 D HA 0.311 4.955 4.640 0.008 0.000 0.228 152 D C 0.651 177.051 176.300 0.168 0.000 1.183 152 D CA -1.000 53.028 54.000 0.045 0.000 0.827 152 D CB -0.774 40.035 40.800 0.016 0.000 0.989 152 D HN 0.669 nan 8.370 nan 0.000 0.494 153 W N 0.387 121.580 121.300 -0.178 0.000 4.543 153 W HA -0.216 4.447 4.660 0.006 0.000 0.375 153 W C -0.188 176.270 176.519 -0.102 0.000 1.434 153 W CA 0.845 58.088 57.345 -0.169 0.000 0.818 153 W CB -2.508 26.796 29.460 -0.260 0.000 2.575 153 W HN 0.324 nan 8.180 nan 0.000 1.345 154 T N -3.123 111.345 114.554 -0.143 0.000 2.889 154 T HA 0.800 5.155 4.350 0.008 0.000 0.315 154 T C -0.554 173.809 174.700 -0.562 0.000 1.291 154 T CA -1.002 60.996 62.100 -0.171 0.000 1.028 154 T CB 2.132 70.968 68.868 -0.053 0.000 1.235 154 T HN -0.046 nan 8.240 nan 0.000 0.491 155 F N 0.701 120.359 119.950 -0.486 0.000 2.631 155 F HA 0.822 5.356 4.527 0.012 0.000 0.350 155 F C 0.251 175.632 175.800 -0.699 0.000 1.080 155 F CA -0.715 56.874 58.000 -0.685 0.000 1.026 155 F CB 1.949 40.340 39.000 -1.016 0.000 1.347 155 F HN 0.943 nan 8.300 nan 0.000 0.501 156 Q N -0.159 119.574 119.800 -0.111 0.000 2.647 156 Q HA 0.738 5.083 4.340 0.008 0.000 0.283 156 Q C -2.282 173.880 176.000 0.269 0.000 0.943 156 Q CA -0.969 54.949 55.803 0.192 0.000 0.813 156 Q CB 2.607 31.409 28.738 0.107 0.000 1.477 156 Q HN 0.595 nan 8.270 nan 0.000 0.393 157 V N 1.201 121.296 119.914 0.302 0.000 3.204 157 V HA 0.600 4.724 4.120 0.008 0.000 0.298 157 V C -1.990 174.185 176.094 0.135 0.000 1.328 157 V CA -0.786 61.633 62.300 0.198 0.000 1.035 157 V CB 2.514 34.465 31.823 0.214 0.000 1.095 157 V HN 0.808 nan 8.190 nan 0.000 0.442 158 L N 4.545 125.829 121.223 0.101 0.000 2.343 158 L HA 0.653 4.997 4.340 0.008 0.000 0.278 158 L C -1.054 175.876 176.870 0.099 0.000 0.996 158 L CA -0.836 54.059 54.840 0.091 0.000 0.831 158 L CB 1.901 44.007 42.059 0.078 0.000 1.232 158 L HN 0.454 nan 8.230 nan 0.000 0.413 159 V N 3.552 123.539 119.914 0.122 0.000 2.357 159 V HA 0.449 4.574 4.120 0.008 0.000 0.284 159 V C 0.136 176.463 176.094 0.389 0.000 1.018 159 V CA -0.475 61.939 62.300 0.190 0.000 0.841 159 V CB 1.356 33.239 31.823 0.101 0.000 0.991 159 V HN 0.690 nan 8.190 nan 0.000 0.437 160 M N 5.393 125.166 119.600 0.289 0.000 2.528 160 M HA 0.694 5.179 4.480 0.008 0.000 0.318 160 M C -0.767 175.531 176.300 -0.004 0.000 1.195 160 M CA -0.491 54.913 55.300 0.172 0.000 1.000 160 M CB 1.763 34.379 32.600 0.027 0.000 1.615 160 M HN 0.584 nan 8.290 nan 0.000 0.469 161 L N 1.185 122.146 121.223 -0.436 0.000 2.381 161 L HA 0.639 4.984 4.340 0.008 0.000 0.274 161 L C -0.784 175.813 176.870 -0.456 0.000 0.988 161 L CA -0.503 53.912 54.840 -0.709 0.000 0.824 161 L CB 1.614 42.685 42.059 -1.645 0.000 1.263 161 L HN 0.665 nan 8.230 nan 0.000 0.410 162 E N 5.794 125.823 120.200 -0.285 0.000 2.373 162 E HA 0.598 4.952 4.350 0.008 0.000 0.267 162 E C -0.602 175.881 176.600 -0.195 0.000 1.032 162 E CA 0.079 56.357 56.400 -0.204 0.000 0.889 162 E CB 0.681 30.304 29.700 -0.128 0.000 0.984 162 E HN 0.763 nan 8.360 nan 0.000 0.425 163 M N 1.250 120.746 119.600 -0.173 0.000 3.147 163 M HA 0.602 5.087 4.480 0.008 0.000 0.276 163 M C -1.677 174.572 176.300 -0.084 0.000 1.211 163 M CA -0.109 55.116 55.300 -0.126 0.000 0.820 163 M CB 1.361 33.825 32.600 -0.226 0.000 1.621 163 M HN 0.506 nan 8.290 nan 0.000 0.507 164 T N 2.036 116.573 114.554 -0.028 0.000 3.634 164 T HA 0.596 4.950 4.350 0.008 0.000 0.319 164 T C -2.707 172.033 174.700 0.067 0.000 0.773 164 T CA -1.030 61.072 62.100 0.002 0.000 1.085 164 T CB 0.109 68.979 68.868 0.002 0.000 1.025 164 T HN 0.541 nan 8.240 nan 0.000 0.483 165 P HA 0.443 nan 4.420 nan 0.000 0.272 165 P C -0.087 177.341 177.300 0.213 0.000 1.239 165 P CA 0.488 63.717 63.100 0.215 0.000 0.807 165 P CB 0.173 32.034 31.700 0.269 0.000 0.951 166 H N -2.051 117.177 119.070 0.264 0.000 3.085 166 H HA 0.359 4.920 4.556 0.008 0.000 0.356 166 H C -0.661 174.754 175.328 0.146 0.000 1.178 166 H CA -0.845 55.303 56.048 0.166 0.000 1.214 166 H CB 0.994 30.837 29.762 0.135 0.000 1.881 166 H HN 0.465 nan 8.280 nan 0.000 0.538 167 Q N 1.062 120.912 119.800 0.083 0.000 2.293 167 Q HA 0.449 4.794 4.340 0.008 0.000 0.263 167 Q C 1.199 177.220 176.000 0.035 0.000 1.002 167 Q CA 1.348 57.178 55.803 0.044 0.000 0.910 167 Q CB 0.429 29.181 28.738 0.023 0.000 1.185 167 Q HN 1.813 nan 8.270 nan 0.000 0.401 168 G N 3.733 112.547 108.800 0.023 0.000 2.192 168 G HA2 -0.161 3.804 3.960 0.008 0.000 0.193 168 G HA3 -0.161 3.804 3.960 0.008 0.000 0.193 168 G C -0.110 174.801 174.900 0.019 0.000 0.999 168 G CA -0.317 44.791 45.100 0.013 0.000 0.659 168 G HN 0.535 nan 8.290 nan 0.000 0.503 169 E N 0.115 120.349 120.200 0.057 0.000 2.231 169 E HA 0.560 4.914 4.350 0.008 0.000 0.277 169 E C -0.602 176.056 176.600 0.097 0.000 0.999 169 E CA -0.616 55.811 56.400 0.045 0.000 0.827 169 E CB 2.545 32.309 29.700 0.107 0.000 1.101 169 E HN 0.108 nan 8.360 nan 0.000 0.393 170 V N 3.807 123.723 119.914 0.003 0.000 2.443 170 V HA 0.242 4.366 4.120 0.008 0.000 0.293 170 V C -1.259 174.902 176.094 0.111 0.000 1.021 170 V CA -0.879 61.500 62.300 0.131 0.000 0.848 170 V CB 0.484 32.354 31.823 0.077 0.000 0.998 170 V HN 0.542 nan 8.190 nan 0.000 0.424 171 Y N 1.936 122.436 120.300 0.334 0.000 2.328 171 Y HA 0.644 5.197 4.550 0.006 0.000 0.337 171 Y C 0.766 176.962 175.900 0.494 0.000 1.008 171 Y CA -0.554 57.801 58.100 0.425 0.000 1.129 171 Y CB 1.961 40.673 38.460 0.420 0.000 1.185 171 Y HN 0.514 nan 8.280 nan 0.000 0.476 172 T N 2.731 117.658 114.554 0.623 0.000 2.829 172 T HA 0.269 4.624 4.350 0.008 0.000 0.280 172 T C -1.077 173.816 174.700 0.323 0.000 0.999 172 T CA -0.522 61.850 62.100 0.454 0.000 0.983 172 T CB 0.978 70.045 68.868 0.333 0.000 0.968 172 T HN 0.770 nan 8.240 nan 0.000 0.446 173 c N 4.670 123.275 118.600 0.008 0.000 2.223 173 c HA 0.500 5.074 4.570 0.008 0.000 0.324 173 c C 0.012 174.041 174.090 -0.101 0.000 1.196 173 c CA -0.565 55.517 56.329 -0.411 0.000 1.628 173 c CB -1.797 40.381 42.510 -0.553 0.000 2.229 173 c HN 1.031 nan 8.230 nan 0.000 0.486 174 H N 3.938 122.943 119.070 -0.109 0.000 2.556 174 H HA 0.633 5.218 4.556 0.048 0.000 0.310 174 H C -0.835 174.446 175.328 -0.078 0.000 1.057 174 H CA -0.204 55.855 56.048 0.018 0.000 1.264 174 H CB 0.929 30.878 29.762 0.312 0.000 1.404 174 H HN 0.488 nan 8.280 nan 0.000 0.462 175 V N 5.884 125.552 119.914 -0.410 0.000 2.417 175 V HA 0.222 4.347 4.120 0.008 0.000 0.291 175 V C -0.369 175.511 176.094 -0.358 0.000 1.024 175 V CA -0.711 61.395 62.300 -0.324 0.000 0.861 175 V CB 1.580 33.241 31.823 -0.271 0.000 0.985 175 V HN 0.861 nan 8.190 nan 0.000 0.436 176 E N 4.364 124.448 120.200 -0.193 0.000 2.145 176 E HA 0.541 4.896 4.350 0.008 0.000 0.270 176 E C -0.938 175.651 176.600 -0.018 0.000 0.906 176 E CA -0.481 55.864 56.400 -0.092 0.000 0.761 176 E CB 1.685 31.390 29.700 0.007 0.000 1.116 176 E HN 0.687 nan 8.360 nan 0.000 0.408 177 H N 2.949 121.950 119.070 -0.115 0.000 3.046 177 H HA 0.187 4.745 4.556 0.004 0.000 0.361 177 H C -2.314 172.995 175.328 -0.032 0.000 1.235 177 H CA -2.022 53.972 56.048 -0.090 0.000 1.146 177 H CB 2.337 32.023 29.762 -0.127 0.000 1.859 177 H HN 0.239 nan 8.280 nan 0.000 0.548 178 P HA -0.089 nan 4.420 nan 0.000 0.226 178 P C 1.162 178.480 177.300 0.030 0.000 1.153 178 P CA 1.281 64.287 63.100 -0.158 0.000 0.777 178 P CB 0.258 31.822 31.700 -0.226 0.000 0.794 179 S N -1.729 114.130 115.700 0.265 0.000 2.446 179 S HA 0.027 4.501 4.470 0.008 0.000 0.225 179 S C 0.967 175.665 174.600 0.163 0.000 1.016 179 S CA 0.267 58.632 58.200 0.275 0.000 0.943 179 S CB -0.774 62.665 63.200 0.398 0.000 0.786 179 S HN -0.098 nan 8.310 nan 0.000 0.508 180 L N 1.645 122.960 121.223 0.153 0.000 2.466 180 L HA 0.450 4.794 4.340 0.008 0.000 0.257 180 L C 1.341 178.236 176.870 0.041 0.000 1.189 180 L CA 0.422 55.302 54.840 0.067 0.000 0.813 180 L CB 0.470 42.549 42.059 0.034 0.000 1.118 180 L HN 0.170 nan 8.230 nan 0.000 0.471 181 K N -0.532 119.881 120.400 0.022 0.000 2.367 181 K HA 0.117 4.441 4.320 0.008 0.000 0.195 181 K C -0.384 176.221 176.600 0.010 0.000 1.060 181 K CA 0.166 56.463 56.287 0.016 0.000 1.022 181 K CB 0.615 33.124 32.500 0.014 0.000 0.894 181 K HN 0.735 nan 8.250 nan 0.000 0.540 182 S N 0.178 115.879 115.700 0.002 0.000 2.543 182 S HA 0.438 4.913 4.470 0.008 0.000 0.273 182 S C -3.087 171.492 174.600 -0.035 0.000 1.152 182 S CA -1.693 56.505 58.200 -0.004 0.000 0.910 182 S CB 1.607 64.807 63.200 -0.001 0.000 1.105 182 S HN -0.222 nan 8.310 nan 0.000 0.465 183 P HA 0.233 nan 4.420 nan 0.000 0.265 183 P C -0.230 176.958 177.300 -0.187 0.000 1.187 183 P CA -0.215 62.765 63.100 -0.200 0.000 0.766 183 P CB 0.089 31.572 31.700 -0.362 0.000 0.820 184 I N -1.358 119.081 120.570 -0.217 0.000 2.566 184 I HA 0.653 4.828 4.170 0.008 0.000 0.303 184 I C -0.007 176.028 176.117 -0.137 0.000 0.983 184 I CA -0.322 60.895 61.300 -0.137 0.000 1.235 184 I CB 1.770 39.706 38.000 -0.105 0.000 1.386 184 I HN 0.105 nan 8.210 nan 0.000 0.494 185 T N 3.516 118.036 114.554 -0.057 0.000 2.901 185 T HA 0.779 5.133 4.350 0.008 0.000 0.293 185 T C -0.909 173.797 174.700 0.009 0.000 1.084 185 T CA -0.466 61.628 62.100 -0.010 0.000 1.008 185 T CB 2.140 71.029 68.868 0.034 0.000 1.170 185 T HN 0.698 nan 8.240 nan 0.000 0.509 186 V N 0.050 119.989 119.914 0.042 0.000 3.077 186 V HA 0.720 4.844 4.120 0.008 0.000 0.299 186 V C -1.482 174.701 176.094 0.148 0.000 1.276 186 V CA -1.139 61.206 62.300 0.075 0.000 0.993 186 V CB 2.138 33.995 31.823 0.056 0.000 1.076 186 V HN 0.916 nan 8.190 nan 0.000 0.434 187 E N 1.707 122.016 120.200 0.182 0.000 2.293 187 E HA 0.496 4.850 4.350 0.008 0.000 0.270 187 E C -1.935 174.862 176.600 0.329 0.000 0.879 187 E CA -0.440 56.118 56.400 0.264 0.000 0.756 187 E CB 3.314 33.124 29.700 0.184 0.000 1.208 187 E HN 0.785 nan 8.360 nan 0.000 0.428 188 W N 2.420 123.867 121.300 0.246 0.000 2.736 188 W HA 0.443 5.106 4.660 0.004 0.000 0.335 188 W C -0.456 176.198 176.519 0.224 0.000 1.059 188 W CA -0.170 57.293 57.345 0.197 0.000 1.226 188 W CB 1.500 31.059 29.460 0.166 0.000 1.416 188 W HN 0.710 nan 8.180 nan 0.000 0.505 189 S N 2.266 117.453 115.700 -0.856 0.000 3.359 189 S HA 0.685 5.160 4.470 0.008 0.000 0.323 189 S C 0.058 173.761 174.600 -1.495 0.000 1.143 189 S CA -0.340 57.360 58.200 -0.834 0.000 0.989 189 S CB 0.589 63.592 63.200 -0.329 0.000 1.375 189 S HN 0.730 nan 8.310 nan 0.000 0.728 190 S N 0.000 115.267 115.700 -0.721 0.000 2.498 190 S HA 0.000 4.475 4.470 0.008 0.000 0.327 190 S CA 0.000 57.922 58.200 -0.464 0.000 1.107 190 S CB 0.000 63.036 63.200 -0.273 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517