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 3nwn_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKVHAFVRVK PTDDFAHEMI RYGDDKRSID IHLKKDIRRG VVNNQQTDWS DATA SEQUENCE FKLDGVLHDA SQDLVYETVA KDVVSQALDG YNGTIMCYGQ TGAGKTYTMM DATA SEQUENCE GATENYKHRG ILPRALQQVF RMIEERPTHA ITVRVSYLEI YNESLFDLLS DATA SEQUENCE TLPYVGPSVT PMTIVENPQG VFIKGLSVHL TSQEEDAFSL LFEGETNRII DATA SEQUENCE ASHTMNKNSS RSHCIFTIYL EAHXXXXXXX KYITSKINLV DLAGSEXXXX DATA SEQUENCE XXXXXXXXXX XXYINKSLSF LEQAIIALGD XXXXXIPFRQ CKLTHALKDS DATA SEQUENCE LGGNCNMVLV TNIYGEAAQL EETLSSLRFA SRMKLV 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.586 176.600 -0.023 0.000 0.988 5 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 5 K CB 0.000 32.410 32.500 -0.151 0.000 1.064 6 K N 0.514 120.888 120.400 -0.045 0.000 2.284 6 K HA 0.126 4.447 4.320 0.002 0.000 0.198 6 K C -0.040 176.579 176.600 0.031 0.000 1.048 6 K CA 0.594 56.886 56.287 0.008 0.000 0.987 6 K CB 0.628 33.128 32.500 -0.000 0.000 0.800 6 K HN 0.386 nan 8.250 nan 0.000 0.486 7 V N 1.872 121.745 119.914 -0.069 0.000 2.417 7 V HA 0.239 4.360 4.120 0.002 0.000 0.291 7 V C -1.003 174.966 176.094 -0.209 0.000 1.024 7 V CA -0.927 61.342 62.300 -0.051 0.000 0.861 7 V CB 1.248 33.033 31.823 -0.063 0.000 0.985 7 V HN 0.165 nan 8.190 nan 0.000 0.436 8 H N 1.985 121.042 119.070 -0.022 0.000 2.572 8 H HA 0.831 5.388 4.556 0.002 0.000 0.359 8 H C -0.125 175.115 175.328 -0.148 0.000 1.134 8 H CA -0.191 55.787 56.048 -0.117 0.000 1.187 8 H CB 1.968 31.735 29.762 0.008 0.000 1.597 8 H HN 0.888 nan 8.280 nan 0.000 0.524 9 A N 3.344 126.016 122.820 -0.247 0.000 2.332 9 A HA 0.614 4.935 4.320 0.002 0.000 0.300 9 A C -1.371 175.976 177.584 -0.395 0.000 1.153 9 A CA -0.528 51.408 52.037 -0.169 0.000 0.764 9 A CB 0.103 19.042 19.000 -0.102 0.000 1.174 9 A HN 0.497 nan 8.150 nan 0.000 0.467 10 F N 1.164 121.163 119.950 0.082 0.000 2.541 10 F HA 0.681 5.209 4.527 0.002 0.000 0.331 10 F C 0.188 176.033 175.800 0.075 0.000 1.057 10 F CA -0.901 57.141 58.000 0.071 0.000 0.975 10 F CB 2.167 41.196 39.000 0.048 0.000 1.246 10 F HN 0.271 nan 8.300 nan 0.000 0.484 11 V N 1.658 121.733 119.914 0.268 0.000 2.540 11 V HA 0.518 4.639 4.120 0.002 0.000 0.302 11 V C -0.623 175.580 176.094 0.182 0.000 1.035 11 V CA -0.943 61.473 62.300 0.194 0.000 0.873 11 V CB 1.767 33.688 31.823 0.163 0.000 0.992 11 V HN 0.699 nan 8.190 nan 0.000 0.428 12 R N 3.401 123.990 120.500 0.148 0.000 2.393 12 R HA 0.693 5.035 4.340 0.002 0.000 0.315 12 R C -1.341 175.032 176.300 0.121 0.000 0.952 12 R CA -0.423 55.746 56.100 0.114 0.000 0.842 12 R CB 1.758 32.106 30.300 0.080 0.000 1.163 12 R HN 0.580 nan 8.270 nan 0.000 0.450 13 V N 4.596 124.599 119.914 0.148 0.000 2.546 13 V HA 0.178 4.299 4.120 0.002 0.000 0.284 13 V C 0.412 176.574 176.094 0.113 0.000 1.050 13 V CA -0.487 61.922 62.300 0.182 0.000 0.981 13 V CB 1.265 33.277 31.823 0.314 0.000 0.990 13 V HN 0.692 nan 8.190 nan 0.000 0.474 14 K N 5.740 126.181 120.400 0.068 0.000 2.322 14 K HA 0.324 4.645 4.320 0.002 0.000 0.283 14 K C -2.461 174.166 176.600 0.046 0.000 1.042 14 K CA -1.450 54.828 56.287 -0.015 0.000 0.958 14 K CB 0.959 33.353 32.500 -0.177 0.000 0.984 14 K HN 0.407 nan 8.250 nan 0.000 0.473 15 P HA 0.080 nan 4.420 nan 0.000 0.271 15 P C -1.030 176.300 177.300 0.049 0.000 1.218 15 P CA -0.280 62.834 63.100 0.025 0.000 0.780 15 P CB 1.183 32.868 31.700 -0.025 0.000 0.901 16 T N 0.221 114.831 114.554 0.094 0.000 3.012 16 T HA 0.187 4.538 4.350 0.002 0.000 0.330 16 T C 0.125 174.899 174.700 0.123 0.000 1.321 16 T CA -0.497 61.679 62.100 0.126 0.000 1.067 16 T CB 0.780 69.775 68.868 0.211 0.000 1.235 16 T HN 0.123 nan 8.240 nan 0.000 0.479 17 D N 1.622 122.079 120.400 0.096 0.000 2.224 17 D HA 0.050 4.691 4.640 0.002 0.000 0.205 17 D C 0.523 176.897 176.300 0.122 0.000 0.965 17 D CA 0.833 54.886 54.000 0.089 0.000 0.852 17 D CB 0.310 41.146 40.800 0.059 0.000 0.947 17 D HN 0.552 nan 8.370 nan 0.000 0.494 18 D N -0.188 120.296 120.400 0.140 0.000 3.088 18 D HA 0.009 4.650 4.640 0.002 0.000 0.310 18 D C -0.694 175.723 176.300 0.195 0.000 1.351 18 D CA -0.655 53.432 54.000 0.144 0.000 0.921 18 D CB -0.696 40.158 40.800 0.090 0.000 1.045 18 D HN -0.167 nan 8.370 nan 0.000 0.504 19 F N 1.526 121.533 119.950 0.096 0.000 2.563 19 F HA 0.323 4.851 4.527 0.002 0.000 0.363 19 F C 0.694 176.558 175.800 0.108 0.000 1.123 19 F CA -0.757 57.305 58.000 0.104 0.000 1.307 19 F CB 0.913 39.983 39.000 0.116 0.000 1.115 19 F HN 0.193 nan 8.300 nan 0.000 0.592 20 A N 6.319 128.647 122.820 -0.821 0.000 3.091 20 A HA 0.108 4.430 4.320 0.002 0.000 0.264 20 A C 1.393 178.513 177.584 -0.773 0.000 1.673 20 A CA 0.018 51.675 52.037 -0.632 0.000 1.362 20 A CB -1.477 17.231 19.000 -0.486 0.000 1.137 20 A HN 0.952 nan 8.150 nan 0.000 0.617 21 H N -0.417 118.427 119.070 -0.376 0.000 2.387 21 H HA -0.173 4.385 4.556 0.002 0.000 0.299 21 H C 1.441 176.713 175.328 -0.093 0.000 1.099 21 H CA 1.740 57.727 56.048 -0.101 0.000 1.315 21 H CB -0.363 29.469 29.762 0.116 0.000 1.380 21 H HN 0.584 nan 8.280 nan 0.000 0.513 22 E N 1.777 121.594 120.200 -0.638 0.000 2.208 22 E HA 0.058 4.409 4.350 0.002 0.000 0.193 22 E C 2.230 178.734 176.600 -0.160 0.000 0.988 22 E CA 1.297 57.495 56.400 -0.337 0.000 0.828 22 E CB -0.347 29.118 29.700 -0.392 0.000 0.763 22 E HN 0.718 nan 8.360 nan 0.000 0.478 23 M N -1.083 118.396 119.600 -0.201 0.000 2.491 23 M HA 0.349 4.830 4.480 0.002 0.000 0.259 23 M C 0.140 176.393 176.300 -0.078 0.000 1.163 23 M CA 0.255 55.504 55.300 -0.084 0.000 1.109 23 M CB 0.962 33.481 32.600 -0.135 0.000 1.353 23 M HN 0.066 nan 8.290 nan 0.000 0.500 24 I N 1.235 121.676 120.570 -0.214 0.000 2.410 24 I HA 0.506 4.677 4.170 0.002 0.000 0.286 24 I C -0.075 175.916 176.117 -0.209 0.000 1.009 24 I CA -0.530 60.638 61.300 -0.220 0.000 1.111 24 I CB 1.471 39.265 38.000 -0.344 0.000 1.262 24 I HN 0.063 nan 8.210 nan 0.000 0.443 25 R N 5.077 125.479 120.500 -0.163 0.000 2.476 25 R HA 0.626 4.967 4.340 0.002 0.000 0.305 25 R C -1.669 174.554 176.300 -0.129 0.000 0.965 25 R CA -0.649 55.369 56.100 -0.137 0.000 0.867 25 R CB 0.966 31.314 30.300 0.080 0.000 1.176 25 R HN 0.462 nan 8.270 nan 0.000 0.447 26 Y N 1.168 121.533 120.300 0.108 0.000 2.316 26 Y HA 0.530 5.081 4.550 0.002 0.000 0.331 26 Y C 1.493 177.455 175.900 0.104 0.000 1.083 26 Y CA -0.468 57.685 58.100 0.088 0.000 1.206 26 Y CB 1.444 39.911 38.460 0.012 0.000 1.195 26 Y HN 0.884 nan 8.280 nan 0.000 0.497 27 G N 2.001 110.963 108.800 0.271 0.000 2.594 27 G HA2 -0.009 3.952 3.960 0.002 0.000 0.243 27 G HA3 -0.009 3.952 3.960 0.002 0.000 0.243 27 G C 0.499 175.502 174.900 0.172 0.000 1.229 27 G CA -0.476 44.734 45.100 0.183 0.000 0.843 27 G HN 0.705 nan 8.290 nan 0.000 0.578 28 D N 0.540 121.017 120.400 0.127 0.000 2.178 28 D HA -0.137 4.504 4.640 0.002 0.000 0.201 28 D C 2.021 178.379 176.300 0.096 0.000 0.980 28 D CA 1.514 55.579 54.000 0.107 0.000 0.842 28 D CB -0.005 40.844 40.800 0.081 0.000 0.948 28 D HN 0.620 nan 8.370 nan 0.000 0.472 29 D N 0.892 121.347 120.400 0.091 0.000 2.384 29 D HA -0.168 4.474 4.640 0.002 0.000 0.222 29 D C 0.523 176.874 176.300 0.084 0.000 0.976 29 D CA 0.374 54.420 54.000 0.077 0.000 0.915 29 D CB -0.369 40.472 40.800 0.068 0.000 0.896 29 D HN 0.147 nan 8.370 nan 0.000 0.523 30 K N -1.116 119.348 120.400 0.107 0.000 3.274 30 K HA -0.253 4.068 4.320 0.002 0.000 0.300 30 K C 0.760 177.427 176.600 0.113 0.000 1.230 30 K CA 0.925 57.276 56.287 0.107 0.000 0.884 30 K CB -1.196 31.347 32.500 0.071 0.000 1.242 30 K HN 0.348 nan 8.250 nan 0.000 0.467 31 R N -0.599 119.970 120.500 0.114 0.000 2.513 31 R HA 0.138 4.479 4.340 0.002 0.000 0.245 31 R C 0.026 176.401 176.300 0.125 0.000 0.908 31 R CA -0.014 56.146 56.100 0.101 0.000 1.023 31 R CB 0.993 31.332 30.300 0.065 0.000 1.338 31 R HN -0.057 nan 8.270 nan 0.000 0.575 32 S N 0.871 116.662 115.700 0.152 0.000 2.593 32 S HA 0.552 5.023 4.470 0.002 0.000 0.297 32 S C -0.746 173.999 174.600 0.242 0.000 1.112 32 S CA -0.533 57.772 58.200 0.175 0.000 1.043 32 S CB 2.045 65.328 63.200 0.138 0.000 1.054 32 S HN 0.173 nan 8.310 nan 0.000 0.516 33 I N 1.648 122.373 120.570 0.258 0.000 2.644 33 I HA 0.429 4.601 4.170 0.002 0.000 0.291 33 I C -2.060 174.207 176.117 0.249 0.000 1.180 33 I CA -0.507 60.959 61.300 0.276 0.000 1.040 33 I CB 2.032 40.221 38.000 0.316 0.000 1.255 33 I HN 0.487 nan 8.210 nan 0.000 0.422 34 D N 7.464 127.944 120.400 0.133 0.000 2.498 34 D HA 0.565 5.206 4.640 0.002 0.000 0.247 34 D C -0.951 175.294 176.300 -0.092 0.000 1.070 34 D CA -0.138 53.868 54.000 0.011 0.000 0.842 34 D CB 2.269 43.057 40.800 -0.021 0.000 1.361 34 D HN 0.195 nan 8.370 nan 0.000 0.484 35 I N 2.650 123.138 120.570 -0.138 0.000 2.433 35 I HA 0.254 4.425 4.170 0.002 0.000 0.292 35 I C -0.518 175.426 176.117 -0.289 0.000 1.001 35 I CA -0.578 60.664 61.300 -0.096 0.000 1.119 35 I CB 1.467 39.538 38.000 0.117 0.000 1.289 35 I HN 0.398 nan 8.210 nan 0.000 0.438 36 H N 6.416 125.539 119.070 0.088 0.000 2.866 36 H HA 0.362 4.919 4.556 0.002 0.000 0.287 36 H C -0.461 174.890 175.328 0.039 0.000 1.106 36 H CA -0.764 55.322 56.048 0.064 0.000 1.396 36 H CB 1.630 31.395 29.762 0.005 0.000 1.469 36 H HN 0.255 nan 8.280 nan 0.000 0.500 37 L N 2.430 123.753 121.223 0.166 0.000 2.464 37 L HA 0.091 4.432 4.340 0.002 0.000 0.264 37 L C 1.100 178.011 176.870 0.068 0.000 1.199 37 L CA -0.116 54.783 54.840 0.099 0.000 0.818 37 L CB 0.398 42.531 42.059 0.124 0.000 1.102 37 L HN 0.475 nan 8.230 nan 0.000 0.473 38 K N 1.478 121.893 120.400 0.026 0.000 2.322 38 K HA 0.194 4.515 4.320 0.002 0.000 0.283 38 K C -0.487 176.124 176.600 0.019 0.000 1.042 38 K CA -0.751 55.541 56.287 0.008 0.000 0.958 38 K CB 0.550 33.041 32.500 -0.015 0.000 0.984 38 K HN 0.199 nan 8.250 nan 0.000 0.473 39 K N 2.807 123.215 120.400 0.014 0.000 2.524 39 K HA -0.066 4.255 4.320 0.002 0.000 0.279 39 K C 0.053 176.658 176.600 0.008 0.000 0.993 39 K CA 0.361 56.656 56.287 0.013 0.000 1.030 39 K CB 0.327 32.829 32.500 0.003 0.000 0.891 39 K HN 0.751 nan 8.250 nan 0.000 0.488 40 D N 2.456 122.863 120.400 0.012 0.000 2.399 40 D HA -0.028 4.613 4.640 0.002 0.000 0.241 40 D C 1.468 177.769 176.300 0.001 0.000 1.133 40 D CA -0.046 53.958 54.000 0.007 0.000 0.890 40 D CB 0.768 41.574 40.800 0.010 0.000 1.201 40 D HN 0.494 nan 8.370 nan 0.000 0.432 41 I N 0.557 121.126 120.570 -0.001 0.000 2.761 41 I HA 0.026 4.197 4.170 0.002 0.000 0.261 41 I C 0.701 176.816 176.117 -0.003 0.000 1.198 41 I CA 0.176 61.474 61.300 -0.003 0.000 1.482 41 I CB 0.067 38.064 38.000 -0.005 0.000 1.100 41 I HN 0.006 nan 8.210 nan 0.000 0.445 42 R N 2.028 122.527 120.500 -0.002 0.000 2.401 42 R HA 0.183 4.524 4.340 0.002 0.000 0.299 42 R C 1.007 177.306 176.300 -0.002 0.000 1.064 42 R CA -0.146 55.953 56.100 -0.002 0.000 1.000 42 R CB 0.765 31.065 30.300 -0.001 0.000 0.973 42 R HN 0.307 nan 8.270 nan 0.000 0.438 43 R N 1.959 122.458 120.500 -0.003 0.000 2.091 43 R HA -0.151 4.190 4.340 0.002 0.000 0.238 43 R C 2.170 178.469 176.300 -0.003 0.000 1.136 43 R CA 1.761 57.859 56.100 -0.003 0.000 0.959 43 R CB -0.321 29.977 30.300 -0.004 0.000 0.856 43 R HN 0.843 nan 8.270 nan 0.000 0.437 44 G N -0.103 108.696 108.800 -0.002 0.000 2.443 44 G HA2 -0.160 3.801 3.960 0.002 0.000 0.219 44 G HA3 -0.160 3.801 3.960 0.002 0.000 0.219 44 G C 1.350 176.250 174.900 -0.000 0.000 1.131 44 G CA 0.635 45.734 45.100 -0.002 0.000 0.775 44 G HN 0.139 nan 8.290 nan 0.000 0.547 45 V N 0.026 119.941 119.914 0.002 0.000 2.374 45 V HA -0.049 4.072 4.120 0.002 0.000 0.241 45 V C 2.689 178.786 176.094 0.005 0.000 1.034 45 V CA 1.015 63.319 62.300 0.005 0.000 1.037 45 V CB -0.256 31.572 31.823 0.008 0.000 0.682 45 V HN 0.191 nan 8.190 nan 0.000 0.463 46 V N 1.330 121.245 119.914 0.002 0.000 2.453 46 V HA -0.242 3.880 4.120 0.002 0.000 0.252 46 V C 1.758 177.850 176.094 -0.004 0.000 1.068 46 V CA 2.417 64.718 62.300 0.001 0.000 1.070 46 V CB -0.531 31.291 31.823 -0.001 0.000 0.664 46 V HN 0.656 nan 8.190 nan 0.000 0.461 47 N N 0.274 118.970 118.700 -0.007 0.000 2.230 47 N HA 0.109 4.850 4.740 0.002 0.000 0.202 47 N C 0.562 176.063 175.510 -0.015 0.000 1.119 47 N CA 0.186 53.228 53.050 -0.013 0.000 0.851 47 N CB 0.220 38.699 38.487 -0.013 0.000 0.990 47 N HN 0.547 nan 8.380 nan 0.000 0.497 48 N N 0.242 118.936 118.700 -0.010 0.000 2.159 48 N HA 0.014 4.756 4.740 0.002 0.000 0.217 48 N C -0.223 175.282 175.510 -0.009 0.000 1.223 48 N CA 0.064 53.108 53.050 -0.011 0.000 0.896 48 N CB 1.429 39.913 38.487 -0.005 0.000 1.064 48 N HN 0.332 nan 8.380 nan 0.000 0.518 49 Q N 0.992 120.789 119.800 -0.004 0.000 2.337 49 Q HA 0.232 4.573 4.340 0.002 0.000 0.266 49 Q C -0.802 175.191 176.000 -0.011 0.000 1.023 49 Q CA -0.546 55.265 55.803 0.013 0.000 0.829 49 Q CB 1.817 30.577 28.738 0.037 0.000 1.306 49 Q HN 0.037 nan 8.270 nan 0.000 0.449 50 Q N 1.681 121.464 119.800 -0.028 0.000 2.296 50 Q HA 0.100 4.441 4.340 0.002 0.000 0.262 50 Q C -0.054 175.938 176.000 -0.013 0.000 0.981 50 Q CA 0.520 56.230 55.803 -0.156 0.000 0.905 50 Q CB 0.761 29.244 28.738 -0.425 0.000 1.186 50 Q HN 0.859 nan 8.270 nan 0.000 0.399 51 T N -0.373 114.155 114.554 -0.044 0.000 2.985 51 T HA 0.202 4.554 4.350 0.002 0.000 0.254 51 T C -0.256 174.514 174.700 0.117 0.000 1.021 51 T CA -0.272 61.895 62.100 0.112 0.000 0.957 51 T CB 0.427 69.346 68.868 0.085 0.000 1.047 51 T HN 0.471 nan 8.240 nan 0.000 0.511 52 D N 0.678 120.982 120.400 -0.160 0.000 2.375 52 D HA 0.443 5.085 4.640 0.002 0.000 0.247 52 D C -1.450 174.565 176.300 -0.475 0.000 1.061 52 D CA -0.302 53.616 54.000 -0.137 0.000 0.834 52 D CB 1.536 42.337 40.800 0.002 0.000 1.247 52 D HN 0.333 nan 8.370 nan 0.000 0.489 53 W N 0.805 121.969 121.300 -0.228 0.000 3.022 53 W HA 0.379 5.040 4.660 0.002 0.000 0.335 53 W C -0.130 176.112 176.519 -0.463 0.000 1.133 53 W CA -0.828 56.316 57.345 -0.335 0.000 1.219 53 W CB 1.586 30.917 29.460 -0.214 0.000 1.409 53 W HN 0.186 nan 8.180 nan 0.000 0.507 54 S N 1.226 116.674 115.700 -0.420 0.000 2.513 54 S HA 0.872 5.343 4.470 0.002 0.000 0.299 54 S C -1.374 172.859 174.600 -0.613 0.000 1.087 54 S CA -0.698 57.294 58.200 -0.346 0.000 1.012 54 S CB 1.284 64.388 63.200 -0.159 0.000 1.044 54 S HN 0.240 nan 8.310 nan 0.000 0.485 55 F N 0.912 120.908 119.950 0.076 0.000 2.547 55 F HA 0.588 5.116 4.527 0.002 0.000 0.316 55 F C 0.059 175.893 175.800 0.056 0.000 1.121 55 F CA -0.718 57.323 58.000 0.067 0.000 0.911 55 F CB 2.387 41.429 39.000 0.069 0.000 1.179 55 F HN 0.660 nan 8.300 nan 0.000 0.443 56 K N 4.758 125.275 120.400 0.194 0.000 2.394 56 K HA 0.774 5.095 4.320 0.002 0.000 0.260 56 K C -1.579 175.070 176.600 0.081 0.000 0.967 56 K CA -0.277 56.080 56.287 0.117 0.000 0.855 56 K CB 0.935 33.473 32.500 0.063 0.000 1.101 56 K HN 0.723 nan 8.250 nan 0.000 0.433 57 L N 1.730 122.987 121.223 0.057 0.000 2.216 57 L HA 0.377 4.719 4.340 0.002 0.000 0.260 57 L C 0.883 177.699 176.870 -0.090 0.000 1.036 57 L CA -0.934 53.893 54.840 -0.023 0.000 0.914 57 L CB 1.127 43.183 42.059 -0.004 0.000 1.501 57 L HN 0.608 nan 8.230 nan 0.000 0.485 58 D N 0.000 120.247 120.400 -0.255 0.000 2.317 58 D HA 0.123 4.764 4.640 0.002 0.000 0.211 58 D C 0.379 176.574 176.300 -0.175 0.000 0.966 58 D CA 0.796 54.606 54.000 -0.318 0.000 0.876 58 D CB 0.699 41.145 40.800 -0.591 0.000 0.927 58 D HN 0.618 nan 8.370 nan 0.000 0.519 59 G N -0.235 108.515 108.800 -0.084 0.000 2.633 59 G HA2 0.364 4.326 3.960 0.002 0.000 0.299 59 G HA3 0.364 4.326 3.960 0.002 0.000 0.299 59 G C -1.655 173.382 174.900 0.229 0.000 1.501 59 G CA -0.550 44.672 45.100 0.204 0.000 0.887 59 G HN -0.061 nan 8.290 nan 0.000 0.561 60 V N 1.882 121.905 119.914 0.182 0.000 2.444 60 V HA 0.592 4.713 4.120 0.002 0.000 0.294 60 V C -0.321 175.829 176.094 0.093 0.000 1.022 60 V CA -0.599 61.801 62.300 0.166 0.000 0.850 60 V CB 1.373 33.312 31.823 0.192 0.000 0.992 60 V HN 0.627 nan 8.190 nan 0.000 0.426 61 L N 6.178 127.445 121.223 0.074 0.000 2.319 61 L HA 0.644 4.985 4.340 0.002 0.000 0.281 61 L C -0.420 176.427 176.870 -0.038 0.000 1.005 61 L CA -0.358 54.458 54.840 -0.039 0.000 0.828 61 L CB 1.212 43.260 42.059 -0.017 0.000 1.227 61 L HN 0.907 nan 8.230 nan 0.000 0.415 62 H N -0.272 118.673 119.070 -0.208 0.000 2.637 62 H HA 0.458 5.015 4.556 0.002 0.000 0.363 62 H C -0.727 174.511 175.328 -0.149 0.000 1.131 62 H CA -1.189 54.739 56.048 -0.199 0.000 1.183 62 H CB 1.313 30.834 29.762 -0.402 0.000 1.637 62 H HN 0.578 nan 8.280 nan 0.000 0.531 63 D N 0.173 120.546 120.400 -0.045 0.000 2.737 63 D HA -0.208 4.434 4.640 0.002 0.000 0.233 63 D C -0.351 175.887 176.300 -0.104 0.000 1.155 63 D CA 1.118 55.077 54.000 -0.068 0.000 0.667 63 D CB -1.090 39.675 40.800 -0.057 0.000 1.060 63 D HN 0.844 nan 8.370 nan 0.000 0.427 64 A N 0.830 123.595 122.820 -0.092 0.000 2.309 64 A HA 0.527 4.848 4.320 0.002 0.000 0.298 64 A C 0.886 178.455 177.584 -0.024 0.000 1.165 64 A CA -0.060 51.928 52.037 -0.082 0.000 0.821 64 A CB 0.945 19.892 19.000 -0.089 0.000 1.102 64 A HN 0.251 nan 8.150 nan 0.000 0.500 65 S N 2.263 117.954 115.700 -0.016 0.000 2.584 65 S HA 0.084 4.555 4.470 0.002 0.000 0.270 65 S C 0.809 175.418 174.600 0.015 0.000 1.346 65 S CA -0.328 57.887 58.200 0.025 0.000 1.018 65 S CB 0.573 63.788 63.200 0.025 0.000 0.899 65 S HN 0.687 nan 8.310 nan 0.000 0.542 66 Q N 1.176 120.996 119.800 0.033 0.000 2.135 66 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 66 Q C 1.596 177.579 176.000 -0.028 0.000 0.981 66 Q CA 1.928 57.715 55.803 -0.027 0.000 0.856 66 Q CB -0.626 28.075 28.738 -0.062 0.000 0.902 66 Q HN 0.791 nan 8.270 nan 0.000 0.425 67 D N 0.467 120.852 120.400 -0.025 0.000 2.117 67 D HA -0.152 4.489 4.640 0.002 0.000 0.197 67 D C 2.056 178.359 176.300 0.006 0.000 0.987 67 D CA 0.760 54.747 54.000 -0.021 0.000 0.829 67 D CB 0.001 40.783 40.800 -0.030 0.000 0.961 67 D HN 0.141 nan 8.370 nan 0.000 0.460 68 L N 1.059 122.271 121.223 -0.017 0.000 2.131 68 L HA -0.085 4.257 4.340 0.002 0.000 0.206 68 L C 2.230 179.057 176.870 -0.071 0.000 1.087 68 L CA 1.040 55.855 54.840 -0.041 0.000 0.767 68 L CB -0.263 41.764 42.059 -0.052 0.000 0.917 68 L HN -0.197 nan 8.230 nan 0.000 0.441 69 V N -0.742 119.134 119.914 -0.064 0.000 2.295 69 V HA -0.335 3.786 4.120 0.002 0.000 0.246 69 V C 2.317 178.326 176.094 -0.142 0.000 1.049 69 V CA 2.213 64.446 62.300 -0.112 0.000 1.024 69 V CB -1.051 30.727 31.823 -0.075 0.000 0.648 69 V HN 0.593 nan 8.190 nan 0.000 0.447 70 Y N 1.185 121.391 120.300 -0.157 0.000 2.145 70 Y HA -0.256 4.295 4.550 0.002 0.000 0.286 70 Y C 2.603 178.410 175.900 -0.154 0.000 1.145 70 Y CA 2.264 60.273 58.100 -0.153 0.000 1.148 70 Y CB -0.151 38.230 38.460 -0.132 0.000 0.981 70 Y HN 0.278 nan 8.280 nan 0.000 0.507 71 E N -0.661 119.486 120.200 -0.088 0.000 2.110 71 E HA -0.141 4.210 4.350 0.002 0.000 0.193 71 E C 2.066 178.526 176.600 -0.234 0.000 0.988 71 E CA 2.115 58.440 56.400 -0.125 0.000 0.804 71 E CB -0.343 29.335 29.700 -0.037 0.000 0.745 71 E HN 0.500 nan 8.360 nan 0.000 0.458 72 T N -0.562 113.830 114.554 -0.270 0.000 2.770 72 T HA -0.077 4.274 4.350 0.002 0.000 0.258 72 T C 1.900 176.249 174.700 -0.586 0.000 1.039 72 T CA 1.622 63.520 62.100 -0.338 0.000 1.143 72 T CB -0.259 68.418 68.868 -0.318 0.000 0.866 72 T HN 0.234 nan 8.240 nan 0.000 0.428 73 V N -0.621 118.852 119.914 -0.735 0.000 2.825 73 V HA 0.530 4.651 4.120 0.002 0.000 0.246 73 V C 2.142 177.932 176.094 -0.507 0.000 1.068 73 V CA 0.920 62.701 62.300 -0.865 0.000 1.088 73 V CB -0.691 30.683 31.823 -0.747 0.000 0.733 73 V HN 0.405 nan 8.190 nan 0.000 0.468 74 A N 0.490 122.963 122.820 -0.579 0.000 2.026 74 A HA 0.242 4.563 4.320 0.002 0.000 0.201 74 A C 2.059 179.273 177.584 -0.616 0.000 1.318 74 A CA 0.900 52.578 52.037 -0.599 0.000 0.857 74 A CB -0.294 18.241 19.000 -0.775 0.000 0.939 74 A HN 0.444 nan 8.150 nan 0.000 0.476 75 K N 1.301 121.238 120.400 -0.771 0.000 2.059 75 K HA -0.251 4.070 4.320 0.002 0.000 0.212 75 K C 1.421 177.897 176.600 -0.207 0.000 1.050 75 K CA 2.513 58.533 56.287 -0.445 0.000 0.927 75 K CB -0.602 31.733 32.500 -0.274 0.000 0.714 75 K HN 0.384 nan 8.250 nan 0.000 0.447 76 D N -0.918 119.360 120.400 -0.203 0.000 2.144 76 D HA -0.079 4.563 4.640 0.002 0.000 0.200 76 D C 1.716 177.955 176.300 -0.102 0.000 0.978 76 D CA 1.005 54.927 54.000 -0.130 0.000 0.833 76 D CB 0.139 40.858 40.800 -0.136 0.000 0.961 76 D HN 0.083 nan 8.370 nan 0.000 0.470 77 V N -0.288 119.553 119.914 -0.122 0.000 2.427 77 V HA -0.171 3.950 4.120 0.002 0.000 0.248 77 V C 2.406 178.480 176.094 -0.033 0.000 1.051 77 V CA 1.072 63.332 62.300 -0.067 0.000 1.048 77 V CB -0.088 31.696 31.823 -0.064 0.000 0.666 77 V HN 0.164 nan 8.190 nan 0.000 0.456 78 V N -0.640 119.247 119.914 -0.045 0.000 2.548 78 V HA -0.177 3.944 4.120 0.002 0.000 0.249 78 V C 2.481 178.577 176.094 0.004 0.000 1.055 78 V CA 1.989 64.289 62.300 0.000 0.000 1.065 78 V CB -0.326 31.525 31.823 0.048 0.000 0.681 78 V HN 0.535 nan 8.190 nan 0.000 0.462 79 S N -0.570 115.124 115.700 -0.009 0.000 2.355 79 S HA -0.229 4.243 4.470 0.002 0.000 0.222 79 S C 1.979 176.591 174.600 0.020 0.000 1.031 79 S CA 1.320 59.518 58.200 -0.003 0.000 0.993 79 S CB -0.296 62.894 63.200 -0.015 0.000 0.859 79 S HN 0.618 nan 8.310 nan 0.000 0.453 80 Q N 0.526 120.342 119.800 0.027 0.000 2.234 80 Q HA -0.082 4.259 4.340 0.002 0.000 0.206 80 Q C 2.370 178.485 176.000 0.192 0.000 0.980 80 Q CA 1.174 57.039 55.803 0.103 0.000 0.869 80 Q CB -0.320 28.429 28.738 0.018 0.000 0.912 80 Q HN 0.597 nan 8.270 nan 0.000 0.436 81 A N 0.519 123.396 122.820 0.094 0.000 1.930 81 A HA -0.148 4.173 4.320 0.002 0.000 0.217 81 A C 1.941 179.540 177.584 0.025 0.000 1.175 81 A CA 1.002 53.077 52.037 0.063 0.000 0.627 81 A CB -0.402 18.612 19.000 0.024 0.000 0.815 81 A HN 0.264 nan 8.150 nan 0.000 0.443 82 L N -0.063 121.161 121.223 0.002 0.000 2.362 82 L HA -0.116 4.225 4.340 0.002 0.000 0.219 82 L C 1.042 177.882 176.870 -0.048 0.000 1.134 82 L CA 1.303 56.117 54.840 -0.044 0.000 0.807 82 L CB -0.229 41.787 42.059 -0.072 0.000 0.927 82 L HN 0.263 nan 8.230 nan 0.000 0.447 83 D N -0.705 119.703 120.400 0.014 0.000 2.340 83 D HA 0.156 4.797 4.640 0.002 0.000 0.220 83 D C 1.662 177.878 176.300 -0.141 0.000 1.039 83 D CA 0.987 54.993 54.000 0.011 0.000 0.866 83 D CB 0.617 41.525 40.800 0.178 0.000 0.913 83 D HN 0.295 nan 8.370 nan 0.000 0.523 84 G N 0.225 108.943 108.800 -0.137 0.000 2.168 84 G HA2 -0.237 3.724 3.960 0.002 0.000 0.197 84 G HA3 -0.237 3.724 3.960 0.002 0.000 0.197 84 G C -0.308 174.401 174.900 -0.319 0.000 0.997 84 G CA -0.603 44.351 45.100 -0.242 0.000 0.658 84 G HN 0.249 nan 8.290 nan 0.000 0.513 85 Y N 1.521 121.822 120.300 0.002 0.000 2.341 85 Y HA 0.533 5.084 4.550 0.002 0.000 0.340 85 Y C 0.681 176.579 175.900 -0.004 0.000 0.997 85 Y CA -1.270 56.831 58.100 0.002 0.000 1.149 85 Y CB 0.733 39.194 38.460 0.002 0.000 1.171 85 Y HN 0.023 nan 8.280 nan 0.000 0.494 86 N N 1.873 120.643 118.700 0.115 0.000 2.454 86 N HA 0.300 5.041 4.740 0.002 0.000 0.254 86 N C 0.067 175.614 175.510 0.061 0.000 1.228 86 N CA 0.119 53.201 53.050 0.053 0.000 0.900 86 N CB 1.090 39.584 38.487 0.011 0.000 1.089 86 N HN 0.905 nan 8.380 nan 0.000 0.449 87 G N -0.119 108.699 108.800 0.030 0.000 2.643 87 G HA2 0.526 4.488 3.960 0.002 0.000 0.305 87 G HA3 0.526 4.488 3.960 0.002 0.000 0.305 87 G C -1.048 173.861 174.900 0.015 0.000 1.387 87 G CA -0.408 44.709 45.100 0.029 0.000 0.982 87 G HN 0.352 nan 8.290 nan 0.000 0.501 88 T N 2.245 116.816 114.554 0.028 0.000 2.812 88 T HA 0.515 4.866 4.350 0.002 0.000 0.282 88 T C -0.184 174.548 174.700 0.053 0.000 0.990 88 T CA -0.168 61.953 62.100 0.035 0.000 0.960 88 T CB 1.101 69.989 68.868 0.034 0.000 0.948 88 T HN 0.372 nan 8.240 nan 0.000 0.438 89 I N 3.541 124.143 120.570 0.053 0.000 2.362 89 I HA 0.509 4.680 4.170 0.002 0.000 0.289 89 I C -0.400 175.769 176.117 0.087 0.000 0.994 89 I CA -0.615 60.722 61.300 0.062 0.000 1.158 89 I CB 1.649 39.666 38.000 0.027 0.000 1.315 89 I HN 0.398 nan 8.210 nan 0.000 0.451 90 M N 6.105 125.775 119.600 0.116 0.000 2.190 90 M HA 0.445 4.926 4.480 0.002 0.000 0.312 90 M C -1.320 175.077 176.300 0.163 0.000 0.990 90 M CA -0.182 55.204 55.300 0.143 0.000 0.927 90 M CB 1.475 34.175 32.600 0.167 0.000 1.571 90 M HN 0.599 nan 8.290 nan 0.000 0.427 91 C N 4.365 123.755 119.300 0.150 0.000 2.330 91 C HA 0.550 5.012 4.460 0.002 0.000 0.344 91 C C -0.708 174.390 174.990 0.180 0.000 1.273 91 C CA -0.457 58.652 59.018 0.151 0.000 1.879 91 C CB -0.170 27.631 27.740 0.102 0.000 2.376 91 C HN 0.808 nan 8.230 nan 0.000 0.534 92 Y N 1.680 122.004 120.300 0.039 0.000 2.524 92 Y HA 0.780 5.331 4.550 0.002 0.000 0.347 92 Y C 0.109 175.995 175.900 -0.024 0.000 1.005 92 Y CA 0.645 58.729 58.100 -0.027 0.000 1.025 92 Y CB 1.906 40.301 38.460 -0.108 0.000 1.275 92 Y HN 0.975 nan 8.280 nan 0.000 0.460 93 G N 3.805 112.318 108.800 -0.479 0.000 2.359 93 G HA2 0.138 4.099 3.960 0.002 0.000 0.314 93 G HA3 0.138 4.099 3.960 0.002 0.000 0.314 93 G C -1.931 172.841 174.900 -0.213 0.000 1.364 93 G CA -0.747 44.222 45.100 -0.219 0.000 0.978 93 G HN 0.880 nan 8.290 nan 0.000 0.615 94 Q N -0.345 119.410 119.800 -0.074 0.000 2.417 94 Q HA 0.536 4.878 4.340 0.002 0.000 0.241 94 Q C -0.002 176.010 176.000 0.020 0.000 1.008 94 Q CA 0.125 55.913 55.803 -0.025 0.000 0.901 94 Q CB 0.495 29.258 28.738 0.042 0.000 1.259 94 Q HN 0.439 nan 8.270 nan 0.000 0.489 95 T N 1.593 116.160 114.554 0.021 0.000 2.871 95 T HA 0.280 4.631 4.350 0.002 0.000 0.296 95 T C 1.064 175.841 174.700 0.129 0.000 0.998 95 T CA 1.035 63.160 62.100 0.040 0.000 1.162 95 T CB -0.008 68.874 68.868 0.023 0.000 0.947 95 T HN 0.957 nan 8.240 nan 0.000 0.536 96 G N 2.343 111.183 108.800 0.067 0.000 2.213 96 G HA2 -0.232 3.729 3.960 0.002 0.000 0.236 96 G HA3 -0.232 3.729 3.960 0.002 0.000 0.236 96 G C 1.131 175.839 174.900 -0.319 0.000 0.991 96 G CA 0.171 45.294 45.100 0.038 0.000 0.629 96 G HN 1.006 nan 8.290 nan 0.000 0.517 97 A N -0.019 122.635 122.820 -0.278 0.000 2.066 97 A HA 0.510 4.831 4.320 0.002 0.000 0.218 97 A C 2.498 179.929 177.584 -0.254 0.000 1.157 97 A CA 2.500 54.274 52.037 -0.439 0.000 0.670 97 A CB -0.371 18.557 19.000 -0.121 0.000 0.804 97 A HN 2.482 nan 8.150 nan 0.000 0.453 98 G N -1.425 107.301 108.800 -0.122 0.000 2.200 98 G HA2 -0.141 3.820 3.960 0.002 0.000 0.145 98 G HA3 -0.141 3.820 3.960 0.002 0.000 0.145 98 G C 0.759 175.693 174.900 0.057 0.000 1.021 98 G CA 0.408 45.501 45.100 -0.012 0.000 0.720 98 G HN 0.374 nan 8.290 nan 0.000 0.494 99 K N -0.042 120.377 120.400 0.031 0.000 2.020 99 K HA -0.098 4.223 4.320 0.002 0.000 0.212 99 K C 2.446 179.080 176.600 0.056 0.000 1.050 99 K CA 2.034 58.349 56.287 0.046 0.000 0.929 99 K CB -0.261 32.258 32.500 0.031 0.000 0.714 99 K HN 0.307 nan 8.250 nan 0.000 0.443 100 T N 0.093 114.683 114.554 0.061 0.000 2.896 100 T HA -0.123 4.228 4.350 0.002 0.000 0.263 100 T C 1.546 176.286 174.700 0.067 0.000 1.050 100 T CA 0.813 62.951 62.100 0.062 0.000 1.140 100 T CB -0.299 68.605 68.868 0.061 0.000 0.877 100 T HN 0.252 nan 8.240 nan 0.000 0.457 101 Y N 2.247 122.535 120.300 -0.020 0.000 2.224 101 Y HA -0.164 4.387 4.550 0.002 0.000 0.289 101 Y C 2.497 178.381 175.900 -0.026 0.000 1.146 101 Y CA 1.356 59.438 58.100 -0.031 0.000 1.182 101 Y CB -0.655 37.774 38.460 -0.052 0.000 0.983 101 Y HN 0.113 nan 8.280 nan 0.000 0.524 102 T N 0.186 114.720 114.554 -0.034 0.000 2.777 102 T HA -0.183 4.168 4.350 0.002 0.000 0.266 102 T C 1.755 176.396 174.700 -0.099 0.000 1.040 102 T CA 1.731 63.781 62.100 -0.083 0.000 1.141 102 T CB -0.283 68.594 68.868 0.015 0.000 0.868 102 T HN 0.309 nan 8.240 nan 0.000 0.444 103 M N 0.134 119.705 119.600 -0.048 0.000 2.216 103 M HA 0.324 4.805 4.480 0.002 0.000 0.264 103 M C 2.019 178.276 176.300 -0.072 0.000 1.080 103 M CA 1.426 56.707 55.300 -0.031 0.000 1.153 103 M CB -0.335 32.277 32.600 0.021 0.000 1.356 103 M HN 0.126 nan 8.290 nan 0.000 0.432 104 M N -0.209 119.350 119.600 -0.069 0.000 2.412 104 M HA 0.356 4.838 4.480 0.002 0.000 0.263 104 M C 1.048 177.260 176.300 -0.148 0.000 1.122 104 M CA 1.245 56.495 55.300 -0.084 0.000 1.179 104 M CB -0.520 32.069 32.600 -0.018 0.000 1.335 104 M HN 0.448 nan 8.290 nan 0.000 0.465 105 G N -0.031 108.641 108.800 -0.214 0.000 2.752 105 G HA2 -0.086 3.876 3.960 0.002 0.000 0.234 105 G HA3 -0.086 3.876 3.960 0.002 0.000 0.234 105 G C -0.244 174.591 174.900 -0.107 0.000 1.367 105 G CA -0.348 44.533 45.100 -0.365 0.000 0.879 105 G HN 1.130 nan 8.290 nan 0.000 0.563 106 A N -0.284 122.514 122.820 -0.037 0.000 2.545 106 A HA 0.533 4.854 4.320 0.002 0.000 0.253 106 A C 1.725 179.327 177.584 0.029 0.000 1.074 106 A CA 1.588 53.677 52.037 0.087 0.000 0.760 106 A CB -0.156 18.951 19.000 0.178 0.000 1.005 106 A HN 2.239 nan 8.150 nan 0.000 0.506 107 T N -0.295 114.290 114.554 0.052 0.000 3.129 107 T HA 0.185 4.536 4.350 0.002 0.000 0.251 107 T C 0.572 175.303 174.700 0.052 0.000 1.117 107 T CA 1.072 63.205 62.100 0.054 0.000 1.034 107 T CB 0.000 68.927 68.868 0.098 0.000 0.968 107 T HN 0.724 nan 8.240 nan 0.000 0.526 108 E N 1.087 121.316 120.200 0.048 0.000 2.921 108 E HA 0.222 4.573 4.350 0.002 0.000 0.203 108 E C -0.692 175.927 176.600 0.031 0.000 0.975 108 E CA -0.445 55.977 56.400 0.036 0.000 1.225 108 E CB 0.468 30.196 29.700 0.047 0.000 1.048 108 E HN 0.783 nan 8.360 nan 0.000 0.477 109 N N -1.951 116.768 118.700 0.032 0.000 2.554 109 N HA 0.003 4.744 4.740 0.002 0.000 0.271 109 N C -0.112 175.402 175.510 0.007 0.000 1.081 109 N CA -0.678 52.383 53.050 0.019 0.000 0.994 109 N CB 0.348 38.843 38.487 0.014 0.000 1.641 109 N HN -0.170 nan 8.380 nan 0.000 0.511 110 Y N 2.522 122.744 120.300 -0.131 0.000 2.062 110 Y HA -0.356 4.196 4.550 0.002 0.000 0.276 110 Y C 2.526 178.326 175.900 -0.166 0.000 1.189 110 Y CA 2.838 60.844 58.100 -0.156 0.000 1.130 110 Y CB -0.290 38.080 38.460 -0.150 0.000 0.959 110 Y HN 0.606 nan 8.280 nan 0.000 0.499 111 K N -0.743 119.566 120.400 -0.151 0.000 2.160 111 K HA -0.187 4.134 4.320 0.002 0.000 0.206 111 K C 1.452 177.884 176.600 -0.279 0.000 1.047 111 K CA 2.038 58.147 56.287 -0.297 0.000 0.930 111 K CB -0.803 31.456 32.500 -0.403 0.000 0.720 111 K HN 0.679 nan 8.250 nan 0.000 0.450 112 H N -0.023 118.984 119.070 -0.105 0.000 2.520 112 H HA 0.240 4.797 4.556 0.002 0.000 0.284 112 H C 0.573 175.769 175.328 -0.219 0.000 1.037 112 H CA -0.041 55.947 56.048 -0.100 0.000 1.168 112 H CB -0.284 29.502 29.762 0.040 0.000 1.497 112 H HN 0.483 nan 8.280 nan 0.000 0.547 113 R N 0.365 120.760 120.500 -0.175 0.000 2.694 113 R HA 0.356 4.697 4.340 0.002 0.000 0.268 113 R C 0.444 176.576 176.300 -0.280 0.000 1.061 113 R CA 0.033 55.989 56.100 -0.240 0.000 1.133 113 R CB 0.691 30.807 30.300 -0.307 0.000 1.020 113 R HN 0.063 nan 8.270 nan 0.000 0.475 114 G N 1.237 109.878 108.800 -0.265 0.000 2.543 114 G HA2 0.241 4.202 3.960 0.002 0.000 0.267 114 G HA3 0.241 4.202 3.960 0.002 0.000 0.267 114 G C 0.988 175.785 174.900 -0.172 0.000 1.406 114 G CA -0.980 43.977 45.100 -0.238 0.000 1.048 114 G HN 0.634 nan 8.290 nan 0.000 0.548 115 I N -0.536 119.991 120.570 -0.072 0.000 2.163 115 I HA -0.134 4.037 4.170 0.002 0.000 0.243 115 I C 2.647 178.770 176.117 0.010 0.000 1.085 115 I CA 0.810 62.154 61.300 0.073 0.000 1.347 115 I CB -0.193 37.856 38.000 0.083 0.000 1.044 115 I HN 0.276 nan 8.210 nan 0.000 0.408 116 L N 2.569 123.747 121.223 -0.076 0.000 1.976 116 L HA -0.082 4.259 4.340 0.002 0.000 0.209 116 L C -0.484 176.287 176.870 -0.166 0.000 1.071 116 L CA 2.392 57.142 54.840 -0.151 0.000 0.746 116 L CB -2.159 39.747 42.059 -0.255 0.000 0.890 116 L HN 0.059 nan 8.230 nan 0.000 0.432 117 P HA -0.188 nan 4.420 nan 0.000 0.216 117 P C 1.480 178.750 177.300 -0.050 0.000 1.150 117 P CA 1.669 64.733 63.100 -0.060 0.000 0.837 117 P CB -0.198 31.404 31.700 -0.163 0.000 0.786 118 R N -0.060 120.288 120.500 -0.253 0.000 2.092 118 R HA -0.012 4.329 4.340 0.002 0.000 0.231 118 R C 2.531 178.631 176.300 -0.333 0.000 1.119 118 R CA 1.373 57.177 56.100 -0.493 0.000 0.970 118 R CB -0.970 28.659 30.300 -1.118 0.000 0.864 118 R HN 0.149 nan 8.270 nan 0.000 0.440 119 A N 1.293 124.061 122.820 -0.087 0.000 1.877 119 A HA -0.127 4.194 4.320 0.002 0.000 0.216 119 A C 2.157 179.786 177.584 0.075 0.000 1.186 119 A CA 1.154 53.256 52.037 0.109 0.000 0.620 119 A CB -0.548 18.530 19.000 0.129 0.000 0.822 119 A HN 0.173 nan 8.150 nan 0.000 0.443 120 L N -0.773 120.493 121.223 0.072 0.000 2.083 120 L HA -0.250 4.091 4.340 0.002 0.000 0.209 120 L C 2.909 179.893 176.870 0.190 0.000 1.083 120 L CA 1.835 56.752 54.840 0.128 0.000 0.752 120 L CB -0.482 41.629 42.059 0.087 0.000 0.899 120 L HN 0.620 nan 8.230 nan 0.000 0.433 121 Q N 0.001 119.915 119.800 0.190 0.000 2.079 121 Q HA -0.279 4.063 4.340 0.002 0.000 0.200 121 Q C 2.257 178.343 176.000 0.144 0.000 0.974 121 Q CA 1.748 57.680 55.803 0.216 0.000 0.840 121 Q CB -0.044 28.821 28.738 0.211 0.000 0.898 121 Q HN 0.503 nan 8.270 nan 0.000 0.430 122 Q N -0.214 119.633 119.800 0.078 0.000 2.050 122 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 122 Q C 2.090 178.120 176.000 0.050 0.000 0.980 122 Q CA 1.848 57.697 55.803 0.077 0.000 0.840 122 Q CB 0.001 28.813 28.738 0.124 0.000 0.898 122 Q HN 0.335 nan 8.270 nan 0.000 0.424 123 V N 0.590 120.513 119.914 0.015 0.000 2.231 123 V HA -0.298 3.823 4.120 0.002 0.000 0.250 123 V C 2.070 178.046 176.094 -0.197 0.000 1.058 123 V CA 2.215 64.438 62.300 -0.128 0.000 1.022 123 V CB -0.753 30.924 31.823 -0.243 0.000 0.640 123 V HN 0.381 nan 8.190 nan 0.000 0.445 124 F N -0.403 119.531 119.950 -0.026 0.000 2.325 124 F HA -0.031 4.497 4.527 0.002 0.000 0.299 124 F C 2.525 178.316 175.800 -0.015 0.000 1.090 124 F CA 1.425 59.405 58.000 -0.034 0.000 1.392 124 F CB -0.392 38.565 39.000 -0.072 0.000 1.053 124 F HN -0.053 nan 8.300 nan 0.000 0.521 125 R N 0.057 120.646 120.500 0.150 0.000 2.062 125 R HA -0.141 4.200 4.340 0.002 0.000 0.231 125 R C 2.247 178.576 176.300 0.049 0.000 1.136 125 R CA 1.470 57.626 56.100 0.093 0.000 0.948 125 R CB -0.282 30.067 30.300 0.081 0.000 0.845 125 R HN 0.214 nan 8.270 nan 0.000 0.430 126 M N 0.214 119.826 119.600 0.021 0.000 2.144 126 M HA -0.223 4.258 4.480 0.002 0.000 0.260 126 M C 2.170 178.455 176.300 -0.026 0.000 1.067 126 M CA 1.632 56.926 55.300 -0.010 0.000 1.095 126 M CB -0.290 32.292 32.600 -0.029 0.000 1.365 126 M HN 0.223 nan 8.290 nan 0.000 0.406 127 I N 0.011 120.559 120.570 -0.038 0.000 2.423 127 I HA -0.263 3.908 4.170 0.002 0.000 0.254 127 I C 2.191 178.315 176.117 0.012 0.000 1.151 127 I CA 0.996 62.276 61.300 -0.034 0.000 1.421 127 I CB -0.443 37.527 38.000 -0.049 0.000 1.079 127 I HN 0.297 nan 8.210 nan 0.000 0.431 128 E N 0.650 120.870 120.200 0.032 0.000 2.208 128 E HA -0.137 4.214 4.350 0.002 0.000 0.193 128 E C 1.630 178.246 176.600 0.027 0.000 0.988 128 E CA 0.746 57.168 56.400 0.036 0.000 0.828 128 E CB -0.165 29.562 29.700 0.044 0.000 0.763 128 E HN 0.508 nan 8.360 nan 0.000 0.478 129 E N 0.558 120.769 120.200 0.019 0.000 2.502 129 E HA 0.005 4.357 4.350 0.002 0.000 0.194 129 E C 0.317 176.931 176.600 0.023 0.000 1.062 129 E CA 0.157 56.568 56.400 0.017 0.000 0.867 129 E CB 0.084 29.789 29.700 0.008 0.000 0.888 129 E HN 0.106 nan 8.360 nan 0.000 0.510 130 R N 1.037 121.556 120.500 0.032 0.000 2.738 130 R HA 0.148 4.490 4.340 0.002 0.000 0.280 130 R C -1.783 174.591 176.300 0.124 0.000 1.456 130 R CA -0.981 55.171 56.100 0.086 0.000 1.612 130 R CB 0.832 31.122 30.300 -0.018 0.000 1.286 130 R HN -0.045 nan 8.270 nan 0.000 0.660 131 P HA -0.146 nan 4.420 nan 0.000 0.222 131 P C 0.963 178.269 177.300 0.009 0.000 1.147 131 P CA 1.291 64.413 63.100 0.037 0.000 0.790 131 P CB 0.288 32.002 31.700 0.022 0.000 0.780 132 T N -5.196 109.354 114.554 -0.007 0.000 3.107 132 T HA 0.044 4.395 4.350 0.002 0.000 0.249 132 T C 0.401 174.927 174.700 -0.290 0.000 1.096 132 T CA -0.077 61.936 62.100 -0.144 0.000 1.012 132 T CB -0.908 67.842 68.868 -0.196 0.000 0.977 132 T HN 0.146 nan 8.240 nan 0.000 0.527 133 H N 1.101 120.115 119.070 -0.094 0.000 2.458 133 H HA 0.675 5.232 4.556 0.002 0.000 0.330 133 H C -0.197 175.014 175.328 -0.196 0.000 1.111 133 H CA -0.418 55.536 56.048 -0.156 0.000 1.245 133 H CB 1.366 31.047 29.762 -0.135 0.000 1.456 133 H HN 0.312 nan 8.280 nan 0.000 0.488 134 A N 4.749 127.420 122.820 -0.248 0.000 2.316 134 A HA 0.395 4.717 4.320 0.002 0.000 0.311 134 A C -0.376 177.035 177.584 -0.289 0.000 1.339 134 A CA -0.443 51.416 52.037 -0.296 0.000 0.960 134 A CB -0.587 18.143 19.000 -0.451 0.000 1.152 134 A HN 0.677 nan 8.150 nan 0.000 0.547 135 I N 2.602 123.095 120.570 -0.129 0.000 2.362 135 I HA 0.335 4.506 4.170 0.002 0.000 0.289 135 I C -0.212 175.871 176.117 -0.058 0.000 0.994 135 I CA -0.200 61.039 61.300 -0.100 0.000 1.158 135 I CB 2.188 40.126 38.000 -0.103 0.000 1.315 135 I HN 0.471 nan 8.210 nan 0.000 0.451 136 T N 5.521 120.058 114.554 -0.027 0.000 2.807 136 T HA 0.539 4.890 4.350 0.002 0.000 0.279 136 T C -0.263 174.447 174.700 0.016 0.000 0.993 136 T CA -0.552 61.559 62.100 0.020 0.000 0.970 136 T CB 2.016 70.918 68.868 0.057 0.000 0.950 136 T HN 0.178 nan 8.240 nan 0.000 0.441 137 V N 4.224 124.160 119.914 0.036 0.000 2.495 137 V HA 0.619 4.740 4.120 0.002 0.000 0.298 137 V C 0.020 176.204 176.094 0.149 0.000 1.031 137 V CA -0.920 61.407 62.300 0.044 0.000 0.871 137 V CB 1.632 33.413 31.823 -0.069 0.000 0.988 137 V HN 0.745 nan 8.190 nan 0.000 0.432 138 R N 2.348 122.963 120.500 0.193 0.000 2.795 138 R HA 0.879 5.220 4.340 0.002 0.000 0.275 138 R C -1.237 175.280 176.300 0.362 0.000 0.981 138 R CA -0.778 55.462 56.100 0.234 0.000 0.917 138 R CB 2.612 32.991 30.300 0.131 0.000 1.202 138 R HN 0.666 nan 8.270 nan 0.000 0.469 139 V N -1.454 118.645 119.914 0.309 0.000 2.962 139 V HA 0.879 5.000 4.120 0.002 0.000 0.313 139 V C -0.605 175.610 176.094 0.201 0.000 1.099 139 V CA -0.648 61.765 62.300 0.188 0.000 0.971 139 V CB 2.031 33.876 31.823 0.037 0.000 1.028 139 V HN 0.928 nan 8.190 nan 0.000 0.430 140 S N 2.485 118.201 115.700 0.026 0.000 2.627 140 S HA 0.847 5.319 4.470 0.002 0.000 0.283 140 S C -1.537 172.936 174.600 -0.211 0.000 1.127 140 S CA -0.644 57.593 58.200 0.060 0.000 0.863 140 S CB 2.288 65.669 63.200 0.301 0.000 1.121 140 S HN 1.559 nan 8.310 nan 0.000 0.479 141 Y N 0.906 121.117 120.300 -0.148 0.000 2.307 141 Y HA 0.674 5.226 4.550 0.002 0.000 0.323 141 Y C -1.852 174.078 175.900 0.051 0.000 1.100 141 Y CA -1.643 56.406 58.100 -0.084 0.000 1.140 141 Y CB 1.382 39.839 38.460 -0.005 0.000 1.159 141 Y HN 0.944 nan 8.280 nan 0.000 0.436 142 L N 5.359 126.718 121.223 0.228 0.000 2.362 142 L HA 0.628 4.970 4.340 0.002 0.000 0.275 142 L C -0.897 176.027 176.870 0.089 0.000 0.998 142 L CA -0.327 54.589 54.840 0.126 0.000 0.820 142 L CB 1.803 43.948 42.059 0.144 0.000 1.270 142 L HN 0.672 nan 8.230 nan 0.000 0.415 143 E N 4.985 125.244 120.200 0.098 0.000 2.183 143 E HA 0.478 4.829 4.350 0.002 0.000 0.271 143 E C -1.391 175.400 176.600 0.319 0.000 0.919 143 E CA -0.670 55.816 56.400 0.145 0.000 0.781 143 E CB 1.328 31.039 29.700 0.018 0.000 1.140 143 E HN 0.656 nan 8.360 nan 0.000 0.402 144 I N 4.743 125.499 120.570 0.310 0.000 2.339 144 I HA 0.287 4.458 4.170 0.002 0.000 0.290 144 I C -1.145 175.206 176.117 0.391 0.000 0.994 144 I CA -0.896 60.619 61.300 0.359 0.000 1.191 144 I CB 0.990 39.180 38.000 0.317 0.000 1.343 144 I HN 0.547 nan 8.210 nan 0.000 0.458 145 Y N 6.570 127.052 120.300 0.303 0.000 2.332 145 Y HA 0.250 4.801 4.550 0.002 0.000 0.325 145 Y C 0.306 176.331 175.900 0.208 0.000 1.054 145 Y CA -0.881 57.325 58.100 0.177 0.000 1.119 145 Y CB 1.100 39.595 38.460 0.059 0.000 1.168 145 Y HN 0.724 nan 8.280 nan 0.000 0.439 146 N N 4.120 122.680 118.700 -0.232 0.000 2.714 146 N HA -0.216 4.525 4.740 0.002 0.000 0.253 146 N C -0.325 175.203 175.510 0.030 0.000 1.024 146 N CA 1.596 54.542 53.050 -0.174 0.000 0.726 146 N CB -0.490 37.844 38.487 -0.254 0.000 0.908 146 N HN 0.801 nan 8.380 nan 0.000 0.542 147 E N -2.606 117.630 120.200 0.060 0.000 3.370 147 E HA -0.210 4.141 4.350 0.002 0.000 0.291 147 E C -0.723 175.912 176.600 0.058 0.000 0.916 147 E CA 1.385 57.819 56.400 0.056 0.000 0.981 147 E CB -1.868 27.843 29.700 0.018 0.000 1.498 147 E HN 0.573 nan 8.360 nan 0.000 0.452 148 S N -0.240 115.528 115.700 0.114 0.000 2.537 148 S HA 0.704 5.175 4.470 0.002 0.000 0.301 148 S C 0.396 174.943 174.600 -0.089 0.000 1.092 148 S CA -0.739 57.439 58.200 -0.035 0.000 1.048 148 S CB 1.579 64.728 63.200 -0.084 0.000 1.053 148 S HN 0.141 nan 8.310 nan 0.000 0.501 149 L N 2.851 123.890 121.223 -0.307 0.000 2.295 149 L HA 0.611 4.952 4.340 0.002 0.000 0.285 149 L C -1.325 175.250 176.870 -0.491 0.000 1.035 149 L CA -0.419 54.304 54.840 -0.195 0.000 0.806 149 L CB 0.626 42.630 42.059 -0.093 0.000 1.214 149 L HN 0.552 nan 8.230 nan 0.000 0.426 150 F N 0.525 120.495 119.950 0.034 0.000 2.540 150 F HA 0.300 4.828 4.527 0.002 0.000 0.317 150 F C 0.009 175.808 175.800 -0.002 0.000 1.104 150 F CA -0.886 57.119 58.000 0.008 0.000 0.913 150 F CB 1.809 40.803 39.000 -0.010 0.000 1.170 150 F HN 0.345 nan 8.300 nan 0.000 0.450 151 D N 3.365 123.862 120.400 0.163 0.000 2.396 151 D HA 0.255 4.896 4.640 0.002 0.000 0.225 151 D C 0.651 177.002 176.300 0.086 0.000 1.121 151 D CA -0.081 53.985 54.000 0.109 0.000 0.853 151 D CB 1.060 41.914 40.800 0.090 0.000 1.043 151 D HN 0.562 nan 8.370 nan 0.000 0.500 152 L N 3.019 124.255 121.223 0.022 0.000 2.465 152 L HA -0.003 4.339 4.340 0.002 0.000 0.224 152 L C 1.407 178.301 176.870 0.040 0.000 1.145 152 L CA 0.594 55.410 54.840 -0.041 0.000 0.834 152 L CB -0.043 41.835 42.059 -0.301 0.000 0.944 152 L HN 0.430 nan 8.230 nan 0.000 0.451 153 L N -1.014 120.261 121.223 0.086 0.000 3.066 153 L HA 0.183 4.524 4.340 0.002 0.000 0.265 153 L C 1.150 178.105 176.870 0.142 0.000 1.232 153 L CA -0.340 54.546 54.840 0.076 0.000 1.031 153 L CB 0.221 42.250 42.059 -0.050 0.000 1.379 153 L HN 0.145 nan 8.230 nan 0.000 0.563 154 S N -1.224 114.542 115.700 0.110 0.000 2.617 154 S HA 0.058 4.530 4.470 0.002 0.000 0.259 154 S C 1.503 176.140 174.600 0.062 0.000 1.301 154 S CA 0.214 58.469 58.200 0.091 0.000 0.984 154 S CB 1.066 64.298 63.200 0.053 0.000 0.954 154 S HN 0.348 nan 8.310 nan 0.000 0.572 155 T N -1.328 113.248 114.554 0.037 0.000 3.035 155 T HA 0.096 4.447 4.350 0.002 0.000 0.268 155 T C 0.407 175.087 174.700 -0.033 0.000 1.109 155 T CA 0.456 62.567 62.100 0.018 0.000 1.119 155 T CB -0.418 68.456 68.868 0.011 0.000 0.900 155 T HN 0.478 nan 8.240 nan 0.000 0.503 156 L N 2.413 123.584 121.223 -0.086 0.000 2.475 156 L HA 0.435 4.777 4.340 0.002 0.000 0.253 156 L C -2.371 174.345 176.870 -0.256 0.000 1.483 156 L CA -1.884 52.808 54.840 -0.247 0.000 0.869 156 L CB 1.886 43.785 42.059 -0.267 0.000 1.086 156 L HN -0.171 nan 8.230 nan 0.000 0.514 157 P HA -0.045 nan 4.420 nan 0.000 0.249 157 P C 0.349 177.681 177.300 0.054 0.000 1.229 157 P CA 0.622 63.719 63.100 -0.005 0.000 0.788 157 P CB -0.260 31.469 31.700 0.048 0.000 1.072 158 Y N -2.111 118.206 120.300 0.027 0.000 2.524 158 Y HA 0.506 5.057 4.550 0.002 0.000 0.266 158 Y C 0.040 175.959 175.900 0.031 0.000 1.180 158 Y CA -0.890 57.216 58.100 0.010 0.000 1.244 158 Y CB -0.278 38.181 38.460 -0.002 0.000 1.125 158 Y HN -0.363 nan 8.280 nan 0.000 0.524 159 V N 0.744 120.645 119.914 -0.021 0.000 2.864 159 V HA 0.749 4.870 4.120 0.002 0.000 0.314 159 V C 0.794 176.949 176.094 0.102 0.000 1.073 159 V CA -0.693 61.628 62.300 0.034 0.000 0.956 159 V CB 1.388 33.174 31.823 -0.061 0.000 1.023 159 V HN 0.444 nan 8.190 nan 0.000 0.435 160 G N 1.948 110.835 108.800 0.146 0.000 2.508 160 G HA2 0.342 4.303 3.960 0.002 0.000 0.278 160 G HA3 0.342 4.303 3.960 0.002 0.000 0.278 160 G C -1.694 173.196 174.900 -0.018 0.000 1.389 160 G CA -0.840 44.364 45.100 0.174 0.000 1.050 160 G HN 0.589 nan 8.290 nan 0.000 0.522 161 P HA -0.177 nan 4.420 nan 0.000 0.219 161 P C 2.215 179.465 177.300 -0.085 0.000 1.144 161 P CA 2.030 65.022 63.100 -0.180 0.000 0.806 161 P CB 0.003 31.551 31.700 -0.253 0.000 0.771 162 S N -1.788 113.885 115.700 -0.045 0.000 2.370 162 S HA -0.131 4.340 4.470 0.002 0.000 0.226 162 S C 1.888 176.473 174.600 -0.026 0.000 1.033 162 S CA 1.637 59.822 58.200 -0.024 0.000 1.011 162 S CB -1.529 61.668 63.200 -0.004 0.000 0.852 162 S HN 0.031 nan 8.310 nan 0.000 0.457 163 V N 1.105 121.003 119.914 -0.027 0.000 2.599 163 V HA 0.098 4.219 4.120 0.002 0.000 0.245 163 V C 1.018 177.092 176.094 -0.033 0.000 1.046 163 V CA 1.390 63.673 62.300 -0.029 0.000 1.065 163 V CB -0.445 31.357 31.823 -0.034 0.000 0.703 163 V HN 0.538 nan 8.190 nan 0.000 0.464 164 T N 2.725 117.255 114.554 -0.040 0.000 3.427 164 T HA 0.290 4.641 4.350 0.002 0.000 0.306 164 T C -2.624 172.041 174.700 -0.058 0.000 1.733 164 T CA -0.915 61.161 62.100 -0.040 0.000 1.599 164 T CB 0.768 69.619 68.868 -0.028 0.000 0.964 164 T HN 0.274 nan 8.240 nan 0.000 0.701 165 P HA 0.355 nan 4.420 nan 0.000 0.271 165 P C -0.608 176.660 177.300 -0.053 0.000 1.220 165 P CA -0.261 62.802 63.100 -0.061 0.000 0.768 165 P CB 0.803 32.476 31.700 -0.045 0.000 0.848 166 M N 1.735 121.297 119.600 -0.064 0.000 2.518 166 M HA 0.439 4.920 4.480 0.002 0.000 0.300 166 M C -0.524 175.753 176.300 -0.039 0.000 1.175 166 M CA -0.242 55.032 55.300 -0.045 0.000 0.890 166 M CB 2.849 35.421 32.600 -0.046 0.000 1.710 166 M HN 0.168 nan 8.290 nan 0.000 0.453 167 T N 2.486 117.026 114.554 -0.023 0.000 2.991 167 T HA 0.533 4.884 4.350 0.002 0.000 0.303 167 T C -0.485 174.199 174.700 -0.026 0.000 1.015 167 T CA -0.568 61.522 62.100 -0.016 0.000 1.007 167 T CB 1.250 70.116 68.868 -0.003 0.000 1.034 167 T HN 0.459 nan 8.240 nan 0.000 0.446 168 I N 3.799 124.331 120.570 -0.064 0.000 2.533 168 I HA 0.362 4.533 4.170 0.002 0.000 0.284 168 I C 0.532 176.561 176.117 -0.146 0.000 1.109 168 I CA -0.177 61.012 61.300 -0.184 0.000 1.412 168 I CB 0.491 38.214 38.000 -0.461 0.000 1.396 168 I HN 0.401 nan 8.210 nan 0.000 0.543 169 V N 2.555 122.423 119.914 -0.078 0.000 3.074 169 V HA 0.677 4.799 4.120 0.002 0.000 0.314 169 V C -0.780 175.350 176.094 0.061 0.000 1.117 169 V CA -0.715 61.598 62.300 0.021 0.000 1.014 169 V CB 2.028 33.882 31.823 0.052 0.000 1.057 169 V HN 0.784 nan 8.190 nan 0.000 0.438 170 E N 1.300 121.560 120.200 0.101 0.000 2.293 170 E HA 0.659 5.010 4.350 0.002 0.000 0.270 170 E C -1.375 175.296 176.600 0.118 0.000 0.879 170 E CA -0.613 55.857 56.400 0.116 0.000 0.756 170 E CB 2.305 32.071 29.700 0.109 0.000 1.208 170 E HN 1.087 nan 8.360 nan 0.000 0.428 171 N N 1.483 120.270 118.700 0.146 0.000 3.204 171 N HA 0.427 5.169 4.740 0.002 0.000 0.285 171 N C -2.546 173.023 175.510 0.099 0.000 1.536 171 N CA -1.290 51.822 53.050 0.105 0.000 0.832 171 N CB 0.437 38.975 38.487 0.084 0.000 1.645 171 N HN 0.066 nan 8.380 nan 0.000 0.586 172 P HA -0.118 nan 4.420 nan 0.000 0.222 172 P C 0.325 177.672 177.300 0.078 0.000 1.142 172 P CA 1.391 64.525 63.100 0.056 0.000 0.788 172 P CB 0.142 31.863 31.700 0.035 0.000 0.767 173 Q N -1.681 118.201 119.800 0.137 0.000 2.356 173 Q HA 0.334 4.676 4.340 0.002 0.000 0.205 173 Q C 1.008 177.134 176.000 0.211 0.000 0.901 173 Q CA 0.418 56.337 55.803 0.194 0.000 0.938 173 Q CB 0.491 29.386 28.738 0.261 0.000 1.081 173 Q HN 0.207 nan 8.270 nan 0.000 0.517 174 G N 0.020 108.919 108.800 0.166 0.000 2.293 174 G HA2 -0.088 3.873 3.960 0.002 0.000 0.282 174 G HA3 -0.088 3.873 3.960 0.002 0.000 0.282 174 G C -1.498 173.358 174.900 -0.073 0.000 1.299 174 G CA -0.901 44.180 45.100 -0.031 0.000 1.018 174 G HN -0.048 nan 8.290 nan 0.000 0.478 175 V N 1.007 120.719 119.914 -0.335 0.000 2.398 175 V HA 0.781 4.902 4.120 0.002 0.000 0.286 175 V C -0.353 175.417 176.094 -0.539 0.000 1.026 175 V CA -0.160 61.975 62.300 -0.274 0.000 0.868 175 V CB 0.659 32.344 31.823 -0.230 0.000 0.982 175 V HN 0.600 nan 8.190 nan 0.000 0.443 176 F N 3.662 123.590 119.950 -0.036 0.000 2.654 176 F HA 0.655 5.183 4.527 0.002 0.000 0.334 176 F C 0.021 175.798 175.800 -0.038 0.000 1.078 176 F CA -1.003 56.998 58.000 0.002 0.000 0.986 176 F CB 1.828 40.837 39.000 0.014 0.000 1.362 176 F HN 0.186 nan 8.300 nan 0.000 0.498 177 I N 1.764 122.454 120.570 0.201 0.000 2.405 177 I HA 0.229 4.400 4.170 0.002 0.000 0.280 177 I C -0.403 175.754 176.117 0.067 0.000 1.027 177 I CA -0.754 60.596 61.300 0.084 0.000 1.161 177 I CB 1.337 39.377 38.000 0.065 0.000 1.300 177 I HN 0.470 nan 8.210 nan 0.000 0.463 178 K N 4.989 125.410 120.400 0.036 0.000 2.453 178 K HA 0.192 4.513 4.320 0.002 0.000 0.280 178 K C 1.124 177.722 176.600 -0.004 0.000 1.045 178 K CA 1.300 57.590 56.287 0.005 0.000 1.059 178 K CB 0.301 32.799 32.500 -0.004 0.000 0.901 178 K HN 0.921 nan 8.250 nan 0.000 0.475 179 G N 3.021 111.813 108.800 -0.013 0.000 2.213 179 G HA2 -0.240 3.721 3.960 0.002 0.000 0.226 179 G HA3 -0.240 3.721 3.960 0.002 0.000 0.226 179 G C -0.452 174.446 174.900 -0.002 0.000 0.992 179 G CA 0.020 45.110 45.100 -0.016 0.000 0.632 179 G HN 0.567 nan 8.290 nan 0.000 0.511 180 L N 3.232 124.466 121.223 0.017 0.000 2.281 180 L HA 0.721 5.062 4.340 0.002 0.000 0.285 180 L C 0.970 177.862 176.870 0.037 0.000 1.074 180 L CA -0.229 54.641 54.840 0.049 0.000 0.817 180 L CB 0.998 43.108 42.059 0.084 0.000 1.168 180 L HN 0.643 nan 8.230 nan 0.000 0.434 181 S N 4.293 120.026 115.700 0.056 0.000 2.549 181 S HA 0.481 4.952 4.470 0.002 0.000 0.283 181 S C -0.176 174.430 174.600 0.010 0.000 1.320 181 S CA -0.764 57.433 58.200 -0.006 0.000 1.058 181 S CB 0.837 64.069 63.200 0.053 0.000 0.882 181 S HN 0.488 nan 8.310 nan 0.000 0.498 182 V N 4.687 124.491 119.914 -0.184 0.000 2.487 182 V HA 0.406 4.527 4.120 0.002 0.000 0.298 182 V C -0.368 175.575 176.094 -0.252 0.000 1.028 182 V CA -0.643 61.576 62.300 -0.136 0.000 0.860 182 V CB 1.209 32.858 31.823 -0.288 0.000 0.991 182 V HN 0.945 nan 8.190 nan 0.000 0.427 183 H N 4.555 123.629 119.070 0.006 0.000 2.539 183 H HA 0.406 4.963 4.556 0.002 0.000 0.332 183 H C -0.518 174.844 175.328 0.057 0.000 1.031 183 H CA -0.703 55.366 56.048 0.036 0.000 1.206 183 H CB 2.623 32.424 29.762 0.064 0.000 1.446 183 H HN 0.504 nan 8.280 nan 0.000 0.496 184 L N 3.743 125.042 121.223 0.127 0.000 2.410 184 L HA 0.115 4.456 4.340 0.002 0.000 0.273 184 L C 0.247 177.207 176.870 0.150 0.000 1.152 184 L CA 0.077 54.988 54.840 0.119 0.000 0.855 184 L CB 0.608 42.710 42.059 0.072 0.000 1.129 184 L HN 0.664 nan 8.230 nan 0.000 0.463 185 T N 0.102 114.765 114.554 0.182 0.000 2.912 185 T HA 0.304 4.655 4.350 0.002 0.000 0.326 185 T C 0.859 175.691 174.700 0.220 0.000 1.080 185 T CA -0.502 61.707 62.100 0.182 0.000 1.000 185 T CB 1.154 70.161 68.868 0.231 0.000 1.008 185 T HN 0.590 nan 8.240 nan 0.000 0.473 186 S N 2.786 118.551 115.700 0.108 0.000 2.406 186 S HA 0.029 4.500 4.470 0.002 0.000 0.228 186 S C 0.769 175.416 174.600 0.079 0.000 1.020 186 S CA 0.705 58.973 58.200 0.113 0.000 0.965 186 S CB -0.108 63.122 63.200 0.050 0.000 0.798 186 S HN 0.804 nan 8.310 nan 0.000 0.488 187 Q N -0.924 118.751 119.800 -0.209 0.000 2.553 187 Q HA 0.225 4.566 4.340 0.002 0.000 0.293 187 Q C 0.307 175.614 176.000 -1.155 0.000 1.038 187 Q CA -0.520 54.910 55.803 -0.620 0.000 0.777 187 Q CB 1.353 29.914 28.738 -0.295 0.000 1.487 187 Q HN 0.299 nan 8.270 nan 0.000 0.426 188 E N 0.134 119.477 120.200 -1.428 0.000 2.153 188 E HA -0.243 4.108 4.350 0.002 0.000 0.194 188 E C 0.619 176.611 176.600 -1.014 0.000 0.988 188 E CA 1.720 57.259 56.400 -1.434 0.000 0.811 188 E CB 0.082 29.192 29.700 -0.982 0.000 0.746 188 E HN 0.517 nan 8.360 nan 0.000 0.466 189 E N 1.357 121.272 120.200 -0.474 0.000 2.110 189 E HA -0.168 4.183 4.350 0.002 0.000 0.193 189 E C 1.711 178.243 176.600 -0.113 0.000 0.988 189 E CA 1.478 57.799 56.400 -0.131 0.000 0.804 189 E CB -0.059 29.611 29.700 -0.050 0.000 0.745 189 E HN 0.361 nan 8.360 nan 0.000 0.458 190 D N 0.368 120.660 120.400 -0.180 0.000 2.117 190 D HA -0.139 4.503 4.640 0.002 0.000 0.197 190 D C 1.866 178.146 176.300 -0.032 0.000 0.987 190 D CA 1.431 55.388 54.000 -0.072 0.000 0.829 190 D CB -0.177 40.591 40.800 -0.053 0.000 0.961 190 D HN 0.226 nan 8.370 nan 0.000 0.460 191 A N 0.671 123.407 122.820 -0.139 0.000 1.897 191 A HA -0.105 4.216 4.320 0.002 0.000 0.215 191 A C 1.925 179.545 177.584 0.061 0.000 1.181 191 A CA 0.696 52.726 52.037 -0.012 0.000 0.620 191 A CB -0.755 18.241 19.000 -0.006 0.000 0.821 191 A HN 0.049 nan 8.150 nan 0.000 0.443 192 F N 1.204 121.162 119.950 0.012 0.000 2.171 192 F HA -0.123 4.405 4.527 0.002 0.000 0.300 192 F C 2.756 178.593 175.800 0.062 0.000 1.090 192 F CA 1.126 59.129 58.000 0.006 0.000 1.293 192 F CB -1.015 37.963 39.000 -0.038 0.000 1.013 192 F HN 0.151 nan 8.300 nan 0.000 0.486 193 S N 0.225 116.063 115.700 0.230 0.000 2.371 193 S HA -0.095 4.377 4.470 0.002 0.000 0.224 193 S C 2.227 176.972 174.600 0.242 0.000 1.029 193 S CA 0.808 59.127 58.200 0.198 0.000 0.978 193 S CB -0.565 62.705 63.200 0.117 0.000 0.833 193 S HN 0.275 nan 8.310 nan 0.000 0.466 194 L N 0.861 122.199 121.223 0.191 0.000 2.083 194 L HA -0.090 4.251 4.340 0.002 0.000 0.209 194 L C 2.377 179.409 176.870 0.270 0.000 1.083 194 L CA 0.684 55.629 54.840 0.176 0.000 0.752 194 L CB -0.472 41.651 42.059 0.106 0.000 0.899 194 L HN 0.272 nan 8.230 nan 0.000 0.433 195 L N -0.711 120.687 121.223 0.292 0.000 2.017 195 L HA -0.246 4.096 4.340 0.002 0.000 0.208 195 L C 2.346 179.370 176.870 0.257 0.000 1.073 195 L CA 1.730 56.709 54.840 0.232 0.000 0.745 195 L CB -0.688 41.388 42.059 0.029 0.000 0.894 195 L HN 0.092 nan 8.230 nan 0.000 0.432 196 F N 0.830 120.851 119.950 0.118 0.000 2.069 196 F HA -0.273 4.255 4.527 0.002 0.000 0.298 196 F C 2.612 178.479 175.800 0.113 0.000 1.113 196 F CA 2.260 60.318 58.000 0.096 0.000 1.214 196 F CB -0.476 38.566 39.000 0.069 0.000 0.978 196 F HN 0.400 nan 8.300 nan 0.000 0.474 197 E N -0.385 119.936 120.200 0.202 0.000 2.070 197 E HA -0.208 4.143 4.350 0.002 0.000 0.197 197 E C 2.425 179.056 176.600 0.050 0.000 1.004 197 E CA 1.442 57.897 56.400 0.090 0.000 0.805 197 E CB -0.818 28.968 29.700 0.144 0.000 0.744 197 E HN 0.507 nan 8.360 nan 0.000 0.451 198 G N 0.287 109.191 108.800 0.174 0.000 2.421 198 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 198 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 198 G C 1.484 176.456 174.900 0.119 0.000 1.143 198 G CA 0.819 46.052 45.100 0.222 0.000 0.784 198 G HN 0.303 nan 8.290 nan 0.000 0.541 199 E N 0.640 120.933 120.200 0.155 0.000 2.047 199 E HA -0.076 4.275 4.350 0.002 0.000 0.191 199 E C 2.633 179.168 176.600 -0.107 0.000 0.987 199 E CA 1.685 58.111 56.400 0.043 0.000 0.799 199 E CB -0.646 29.072 29.700 0.031 0.000 0.752 199 E HN 0.267 nan 8.360 nan 0.000 0.449 200 T N 1.153 115.560 114.554 -0.245 0.000 2.665 200 T HA -0.157 4.195 4.350 0.002 0.000 0.268 200 T C 1.531 176.165 174.700 -0.110 0.000 1.035 200 T CA 1.503 63.457 62.100 -0.244 0.000 1.151 200 T CB -0.447 68.218 68.868 -0.338 0.000 0.862 200 T HN 0.176 nan 8.240 nan 0.000 0.438 201 N N 0.646 119.307 118.700 -0.066 0.000 2.166 201 N HA -0.044 4.697 4.740 0.002 0.000 0.186 201 N C 1.892 177.375 175.510 -0.046 0.000 1.019 201 N CA 0.810 53.849 53.050 -0.019 0.000 0.856 201 N CB -0.330 38.161 38.487 0.008 0.000 0.993 201 N HN 0.376 nan 8.380 nan 0.000 0.426 202 R N 0.746 121.194 120.500 -0.086 0.000 2.073 202 R HA 0.002 4.343 4.340 0.002 0.000 0.234 202 R C 2.126 178.369 176.300 -0.096 0.000 1.134 202 R CA 1.023 57.047 56.100 -0.126 0.000 0.952 202 R CB -0.274 29.943 30.300 -0.139 0.000 0.850 202 R HN 0.171 nan 8.270 nan 0.000 0.433 203 I N 0.570 121.109 120.570 -0.052 0.000 2.163 203 I HA -0.318 3.853 4.170 0.002 0.000 0.243 203 I C 2.296 178.468 176.117 0.090 0.000 1.085 203 I CA 1.391 62.701 61.300 0.016 0.000 1.347 203 I CB -0.241 37.765 38.000 0.011 0.000 1.044 203 I HN 0.220 nan 8.210 nan 0.000 0.408 204 I N 0.743 121.323 120.570 0.017 0.000 2.226 204 I HA -0.285 3.886 4.170 0.002 0.000 0.245 204 I C 2.768 178.896 176.117 0.018 0.000 1.100 204 I CA 1.414 62.718 61.300 0.007 0.000 1.374 204 I CB -0.480 37.499 38.000 -0.034 0.000 1.057 204 I HN 0.182 nan 8.210 nan 0.000 0.413 205 A N 0.601 123.415 122.820 -0.011 0.000 1.972 205 A HA -0.219 4.102 4.320 0.002 0.000 0.219 205 A C 2.501 179.982 177.584 -0.171 0.000 1.169 205 A CA 2.093 54.092 52.037 -0.063 0.000 0.635 205 A CB -0.811 18.117 19.000 -0.121 0.000 0.810 205 A HN 0.538 nan 8.150 nan 0.000 0.446 206 S N -0.567 115.016 115.700 -0.195 0.000 2.383 206 S HA -0.220 4.251 4.470 0.002 0.000 0.227 206 S C 1.786 176.209 174.600 -0.296 0.000 1.026 206 S CA 1.577 59.593 58.200 -0.307 0.000 0.981 206 S CB -0.771 62.238 63.200 -0.318 0.000 0.818 206 S HN 0.692 nan 8.310 nan 0.000 0.472 207 H N 1.150 120.141 119.070 -0.133 0.000 2.333 207 H HA 0.107 4.664 4.556 0.002 0.000 0.302 207 H C 2.476 177.748 175.328 -0.094 0.000 1.075 207 H CA 1.954 57.940 56.048 -0.103 0.000 1.348 207 H CB -0.693 29.014 29.762 -0.092 0.000 1.393 207 H HN 0.381 nan 8.280 nan 0.000 0.509 208 T N 0.036 114.606 114.554 0.026 0.000 2.821 208 T HA -0.070 4.281 4.350 0.002 0.000 0.267 208 T C 1.568 176.264 174.700 -0.008 0.000 1.046 208 T CA 1.189 63.293 62.100 0.007 0.000 1.139 208 T CB -0.040 68.844 68.868 0.026 0.000 0.871 208 T HN 0.285 nan 8.240 nan 0.000 0.454 209 M N 0.450 120.010 119.600 -0.066 0.000 2.371 209 M HA 0.251 4.732 4.480 0.002 0.000 0.246 209 M C -0.214 176.009 176.300 -0.128 0.000 1.103 209 M CA -0.011 55.237 55.300 -0.088 0.000 1.010 209 M CB -0.027 32.488 32.600 -0.142 0.000 1.457 209 M HN 0.149 nan 8.290 nan 0.000 0.486 210 N N 1.656 120.272 118.700 -0.139 0.000 2.738 210 N HA -0.164 4.577 4.740 0.002 0.000 0.249 210 N C -1.054 174.347 175.510 -0.182 0.000 1.047 210 N CA 0.649 53.620 53.050 -0.131 0.000 0.707 210 N CB -1.140 37.314 38.487 -0.055 0.000 0.937 210 N HN 0.358 nan 8.380 nan 0.000 0.545 211 K N 0.369 120.559 120.400 -0.349 0.000 2.143 211 K HA 0.303 4.624 4.320 0.002 0.000 0.272 211 K C 0.090 176.520 176.600 -0.284 0.000 1.001 211 K CA -0.787 55.163 56.287 -0.562 0.000 0.915 211 K CB 0.669 32.524 32.500 -1.075 0.000 1.047 211 K HN 0.117 nan 8.250 nan 0.000 0.458 212 N N 1.184 119.861 118.700 -0.039 0.000 2.420 212 N HA -0.014 4.727 4.740 0.002 0.000 0.249 212 N C 0.544 176.085 175.510 0.051 0.000 1.033 212 N CA -0.117 52.941 53.050 0.012 0.000 0.944 212 N CB 1.004 39.536 38.487 0.076 0.000 1.113 212 N HN 0.613 nan 8.380 nan 0.000 0.502 213 S N 1.758 117.424 115.700 -0.056 0.000 2.442 213 S HA -0.177 4.294 4.470 0.002 0.000 0.236 213 S C 1.800 176.396 174.600 -0.006 0.000 1.007 213 S CA 1.156 59.327 58.200 -0.048 0.000 0.965 213 S CB -0.521 62.631 63.200 -0.080 0.000 0.773 213 S HN 0.591 nan 8.310 nan 0.000 0.504 214 S N 2.301 117.998 115.700 -0.004 0.000 2.442 214 S HA -0.041 4.430 4.470 0.002 0.000 0.236 214 S C 1.717 176.293 174.600 -0.040 0.000 1.007 214 S CA 0.458 58.648 58.200 -0.017 0.000 0.965 214 S CB -0.513 62.679 63.200 -0.012 0.000 0.773 214 S HN 0.692 nan 8.310 nan 0.000 0.504 215 R N 1.608 122.102 120.500 -0.009 0.000 2.334 215 R HA 0.221 4.562 4.340 0.002 0.000 0.216 215 R C 0.480 176.672 176.300 -0.180 0.000 0.905 215 R CA 0.451 56.492 56.100 -0.098 0.000 1.064 215 R CB 0.181 30.417 30.300 -0.106 0.000 1.046 215 R HN 0.579 nan 8.270 nan 0.000 0.508 216 S N 0.545 116.221 115.700 -0.040 0.000 2.617 216 S HA 0.290 4.761 4.470 0.002 0.000 0.283 216 S C -0.320 174.162 174.600 -0.196 0.000 1.189 216 S CA -0.861 57.324 58.200 -0.025 0.000 1.036 216 S CB 1.280 64.556 63.200 0.127 0.000 1.014 216 S HN 0.133 nan 8.310 nan 0.000 0.522 217 H N 0.303 119.437 119.070 0.106 0.000 2.467 217 H HA 0.481 5.039 4.556 0.002 0.000 0.326 217 H C -0.709 174.686 175.328 0.112 0.000 1.094 217 H CA -0.610 55.495 56.048 0.095 0.000 1.253 217 H CB 1.120 30.936 29.762 0.090 0.000 1.439 217 H HN 0.608 nan 8.280 nan 0.000 0.479 218 C N 4.688 124.130 119.300 0.236 0.000 2.379 218 C HA 0.495 4.956 4.460 0.002 0.000 0.323 218 C C 0.537 175.713 174.990 0.311 0.000 1.262 218 C CA -0.643 58.517 59.018 0.236 0.000 1.581 218 C CB -0.208 27.664 27.740 0.220 0.000 2.221 218 C HN 0.676 nan 8.230 nan 0.000 0.497 219 I N 3.241 124.013 120.570 0.337 0.000 2.448 219 I HA 0.263 4.434 4.170 0.002 0.000 0.281 219 I C -0.622 175.720 176.117 0.375 0.000 1.027 219 I CA -0.157 61.317 61.300 0.290 0.000 1.111 219 I CB 0.773 38.874 38.000 0.170 0.000 1.236 219 I HN 0.550 nan 8.210 nan 0.000 0.452 220 F N 5.623 125.668 119.950 0.157 0.000 2.411 220 F HA 0.413 4.942 4.527 0.002 0.000 0.355 220 F C 0.245 176.013 175.800 -0.054 0.000 1.117 220 F CA 0.127 58.101 58.000 -0.044 0.000 1.139 220 F CB 0.986 39.765 39.000 -0.368 0.000 1.120 220 F HN 0.282 nan 8.300 nan 0.000 0.493 221 T N 7.599 121.985 114.554 -0.280 0.000 2.779 221 T HA 0.505 4.856 4.350 0.002 0.000 0.280 221 T C -0.205 174.256 174.700 -0.399 0.000 0.987 221 T CA -0.448 61.450 62.100 -0.336 0.000 0.966 221 T CB 0.972 69.525 68.868 -0.524 0.000 0.933 221 T HN 0.352 nan 8.240 nan 0.000 0.442 222 I N 3.722 124.154 120.570 -0.229 0.000 2.312 222 I HA 0.322 4.493 4.170 0.002 0.000 0.290 222 I C -0.844 175.142 176.117 -0.218 0.000 1.008 222 I CA -0.897 60.347 61.300 -0.093 0.000 1.226 222 I CB 0.711 38.743 38.000 0.053 0.000 1.371 222 I HN 0.610 nan 8.210 nan 0.000 0.468 223 Y N 6.713 127.040 120.300 0.045 0.000 2.341 223 Y HA 0.525 5.076 4.550 0.002 0.000 0.340 223 Y C -0.051 175.867 175.900 0.030 0.000 0.997 223 Y CA -0.616 57.517 58.100 0.055 0.000 1.149 223 Y CB 0.808 39.317 38.460 0.080 0.000 1.171 223 Y HN 0.333 nan 8.280 nan 0.000 0.494 224 L N 3.964 125.266 121.223 0.132 0.000 2.329 224 L HA 0.561 4.902 4.340 0.002 0.000 0.279 224 L C -0.258 176.658 176.870 0.077 0.000 1.014 224 L CA -0.803 54.072 54.840 0.060 0.000 0.814 224 L CB 1.802 43.858 42.059 -0.005 0.000 1.257 224 L HN 0.548 nan 8.230 nan 0.000 0.424 225 E N 2.875 123.110 120.200 0.059 0.000 2.260 225 E HA 0.700 5.051 4.350 0.002 0.000 0.266 225 E C -1.922 174.705 176.600 0.045 0.000 0.887 225 E CA -0.559 55.890 56.400 0.083 0.000 0.777 225 E CB 2.287 32.059 29.700 0.119 0.000 1.205 225 E HN 0.664 nan 8.360 nan 0.000 0.414 226 A N 5.321 128.162 122.820 0.035 0.000 2.398 226 A HA 0.714 5.035 4.320 0.002 0.000 0.301 226 A C -0.958 176.610 177.584 -0.027 0.000 1.041 226 A CA -0.708 51.301 52.037 -0.046 0.000 0.711 226 A CB 0.959 19.911 19.000 -0.080 0.000 1.240 226 A HN 0.792 nan 8.150 nan 0.000 0.420 236 Y N 2.691 123.028 120.300 0.061 0.000 2.328 236 Y HA 0.575 5.126 4.550 0.002 0.000 0.337 236 Y C -0.012 175.911 175.900 0.037 0.000 0.966 236 Y CA -0.877 57.264 58.100 0.069 0.000 1.136 236 Y CB 1.138 39.616 38.460 0.029 0.000 1.170 236 Y HN 0.317 nan 8.280 nan 0.000 0.470 237 I N 2.764 123.413 120.570 0.131 0.000 2.647 237 I HA 0.550 4.721 4.170 0.002 0.000 0.295 237 I C -0.525 175.631 176.117 0.065 0.000 1.078 237 I CA -0.525 60.807 61.300 0.053 0.000 1.048 237 I CB 2.619 40.611 38.000 -0.014 0.000 1.239 237 I HN 0.575 nan 8.210 nan 0.000 0.421 238 T N 0.982 115.564 114.554 0.046 0.000 2.906 238 T HA 0.913 5.264 4.350 0.002 0.000 0.295 238 T C -0.568 174.156 174.700 0.039 0.000 1.061 238 T CA -0.714 61.426 62.100 0.066 0.000 1.000 238 T CB 1.863 70.795 68.868 0.108 0.000 1.103 238 T HN 0.734 nan 8.240 nan 0.000 0.486 239 S N 0.672 116.406 115.700 0.056 0.000 2.615 239 S HA 0.769 5.240 4.470 0.002 0.000 0.269 239 S C -1.815 172.810 174.600 0.042 0.000 1.161 239 S CA -1.275 56.946 58.200 0.036 0.000 0.817 239 S CB 1.577 64.782 63.200 0.009 0.000 1.131 239 S HN 0.926 nan 8.310 nan 0.000 0.467 240 K N 0.564 120.957 120.400 -0.011 0.000 2.422 240 K HA 0.628 4.949 4.320 0.002 0.000 0.251 240 K C -1.325 175.227 176.600 -0.080 0.000 0.933 240 K CA -0.605 55.623 56.287 -0.098 0.000 0.798 240 K CB 2.101 34.486 32.500 -0.192 0.000 1.238 240 K HN 0.610 nan 8.250 nan 0.000 0.428 241 I N 2.288 122.803 120.570 -0.092 0.000 2.362 241 I HA 0.239 4.410 4.170 0.002 0.000 0.289 241 I C -0.560 175.524 176.117 -0.056 0.000 0.994 241 I CA -0.848 60.427 61.300 -0.042 0.000 1.158 241 I CB 1.230 39.228 38.000 -0.003 0.000 1.315 241 I HN 0.423 nan 8.210 nan 0.000 0.451 242 N N 8.029 126.710 118.700 -0.031 0.000 2.444 242 N HA 0.475 5.217 4.740 0.002 0.000 0.262 242 N C -1.014 174.527 175.510 0.051 0.000 0.974 242 N CA -0.450 52.596 53.050 -0.006 0.000 0.933 242 N CB 2.389 40.861 38.487 -0.025 0.000 1.137 242 N HN 0.414 nan 8.380 nan 0.000 0.498 243 L N 2.363 123.646 121.223 0.099 0.000 2.276 243 L HA 0.501 4.842 4.340 0.002 0.000 0.286 243 L C -0.394 176.559 176.870 0.140 0.000 1.024 243 L CA -0.800 54.103 54.840 0.105 0.000 0.826 243 L CB 1.488 43.601 42.059 0.091 0.000 1.211 243 L HN 0.054 nan 8.230 nan 0.000 0.422 244 V N 1.657 121.647 119.914 0.126 0.000 2.487 244 V HA 0.340 4.461 4.120 0.002 0.000 0.298 244 V C -0.746 175.437 176.094 0.149 0.000 1.028 244 V CA -0.514 61.876 62.300 0.150 0.000 0.860 244 V CB 2.101 34.003 31.823 0.132 0.000 0.991 244 V HN 0.587 nan 8.190 nan 0.000 0.427 245 D N 4.773 125.275 120.400 0.170 0.000 2.460 245 D HA 0.452 5.093 4.640 0.002 0.000 0.232 245 D C -0.308 176.090 176.300 0.162 0.000 1.079 245 D CA -0.159 53.928 54.000 0.144 0.000 0.864 245 D CB 1.012 41.893 40.800 0.135 0.000 1.048 245 D HN 0.368 nan 8.370 nan 0.000 0.523 246 L N 1.714 123.031 121.223 0.158 0.000 2.456 246 L HA 0.512 4.854 4.340 0.002 0.000 0.257 246 L C 1.126 178.057 176.870 0.101 0.000 1.162 246 L CA -0.980 53.999 54.840 0.231 0.000 0.808 246 L CB 0.765 42.943 42.059 0.197 0.000 1.136 246 L HN 0.384 nan 8.230 nan 0.000 0.466 247 A N 0.820 123.673 122.820 0.054 0.000 2.483 247 A HA 0.380 4.701 4.320 0.002 0.000 0.238 247 A C 0.625 178.138 177.584 -0.118 0.000 1.070 247 A CA 0.135 52.069 52.037 -0.170 0.000 0.770 247 A CB -0.155 18.566 19.000 -0.466 0.000 1.008 247 A HN 0.809 nan 8.150 nan 0.000 0.497 248 G N 0.379 109.113 108.800 -0.110 0.000 2.321 248 G HA2 0.322 4.283 3.960 0.002 0.000 0.237 248 G HA3 0.322 4.283 3.960 0.002 0.000 0.237 248 G C 0.947 175.771 174.900 -0.126 0.000 1.282 248 G CA 0.378 45.409 45.100 -0.115 0.000 0.886 248 G HN 1.516 nan 8.290 nan 0.000 0.528 249 S N 0.774 116.346 115.700 -0.214 0.000 2.605 249 S HA 0.067 4.538 4.470 0.002 0.000 0.217 249 S C 0.959 175.531 174.600 -0.047 0.000 0.958 249 S CA 0.082 58.187 58.200 -0.158 0.000 0.919 249 S CB -0.117 62.734 63.200 -0.582 0.000 0.780 249 S HN 0.801 nan 8.310 nan 0.000 0.507 268 I N 1.021 121.678 120.570 0.144 0.000 2.179 268 I HA -0.184 3.987 4.170 0.002 0.000 0.242 268 I C 0.457 176.608 176.117 0.058 0.000 1.088 268 I CA 1.333 62.675 61.300 0.069 0.000 1.357 268 I CB -0.414 37.603 38.000 0.028 0.000 1.051 268 I HN 0.558 nan 8.210 nan 0.000 0.409 269 N N 2.157 120.899 118.700 0.070 0.000 2.558 269 N HA 0.027 4.768 4.740 0.002 0.000 0.233 269 N C 1.210 176.733 175.510 0.022 0.000 1.038 269 N CA -0.023 53.031 53.050 0.007 0.000 0.934 269 N CB 1.346 39.803 38.487 -0.050 0.000 1.175 269 N HN 0.271 nan 8.380 nan 0.000 0.512 270 K N 1.858 122.288 120.400 0.051 0.000 2.077 270 K HA -0.271 4.050 4.320 0.002 0.000 0.213 270 K C 1.508 178.170 176.600 0.105 0.000 1.051 270 K CA 2.321 58.661 56.287 0.089 0.000 0.929 270 K CB -0.061 32.519 32.500 0.133 0.000 0.715 270 K HN 0.409 nan 8.250 nan 0.000 0.451 271 S N 1.115 116.903 115.700 0.148 0.000 2.419 271 S HA -0.155 4.316 4.470 0.002 0.000 0.235 271 S C 2.035 176.680 174.600 0.075 0.000 1.019 271 S CA 1.411 59.731 58.200 0.201 0.000 0.982 271 S CB -0.644 62.683 63.200 0.213 0.000 0.789 271 S HN 0.379 nan 8.310 nan 0.000 0.490 272 L N 2.187 123.332 121.223 -0.129 0.000 2.131 272 L HA -0.111 4.230 4.340 0.002 0.000 0.210 272 L C 3.072 179.602 176.870 -0.567 0.000 1.092 272 L CA 1.410 56.003 54.840 -0.412 0.000 0.759 272 L CB -0.920 40.662 42.059 -0.796 0.000 0.903 272 L HN 0.595 nan 8.230 nan 0.000 0.435 273 S N -0.334 115.031 115.700 -0.558 0.000 2.383 273 S HA -0.140 4.331 4.470 0.002 0.000 0.227 273 S C 1.824 176.316 174.600 -0.180 0.000 1.026 273 S CA 0.813 58.857 58.200 -0.261 0.000 0.981 273 S CB -0.714 62.416 63.200 -0.116 0.000 0.818 273 S HN 0.288 nan 8.310 nan 0.000 0.472 274 F N 1.394 121.316 119.950 -0.046 0.000 2.186 274 F HA 0.156 4.684 4.527 0.002 0.000 0.299 274 F C 2.207 178.004 175.800 -0.004 0.000 1.090 274 F CA 0.627 58.613 58.000 -0.023 0.000 1.307 274 F CB -0.626 38.358 39.000 -0.027 0.000 1.019 274 F HN 0.224 nan 8.300 nan 0.000 0.489 275 L N 0.567 121.904 121.223 0.190 0.000 2.042 275 L HA -0.204 4.137 4.340 0.002 0.000 0.210 275 L C 2.257 179.257 176.870 0.217 0.000 1.076 275 L CA 1.915 56.865 54.840 0.184 0.000 0.749 275 L CB -0.911 41.256 42.059 0.179 0.000 0.893 275 L HN 0.250 nan 8.230 nan 0.000 0.432 276 E N -1.063 119.300 120.200 0.272 0.000 2.072 276 E HA -0.301 4.050 4.350 0.002 0.000 0.191 276 E C 2.168 178.822 176.600 0.091 0.000 0.985 276 E CA 1.208 57.793 56.400 0.308 0.000 0.801 276 E CB -0.199 29.817 29.700 0.526 0.000 0.750 276 E HN 0.720 nan 8.360 nan 0.000 0.452 277 Q N 0.306 120.138 119.800 0.054 0.000 2.112 277 Q HA -0.240 4.101 4.340 0.002 0.000 0.206 277 Q C 2.024 178.010 176.000 -0.024 0.000 0.987 277 Q CA 1.857 57.654 55.803 -0.011 0.000 0.858 277 Q CB -0.253 28.444 28.738 -0.069 0.000 0.905 277 Q HN 0.310 nan 8.270 nan 0.000 0.420 278 A N 0.856 123.673 122.820 -0.006 0.000 1.883 278 A HA -0.177 4.144 4.320 0.002 0.000 0.217 278 A C 2.030 179.594 177.584 -0.033 0.000 1.186 278 A CA 1.564 53.573 52.037 -0.047 0.000 0.624 278 A CB -0.688 18.315 19.000 0.005 0.000 0.822 278 A HN 0.525 nan 8.150 nan 0.000 0.444 279 I N -0.537 120.011 120.570 -0.037 0.000 2.394 279 I HA -0.208 3.964 4.170 0.002 0.000 0.251 279 I C 2.187 178.239 176.117 -0.108 0.000 1.136 279 I CA 0.910 62.151 61.300 -0.098 0.000 1.425 279 I CB -0.233 37.625 38.000 -0.236 0.000 1.079 279 I HN 0.321 nan 8.210 nan 0.000 0.425 280 I N 0.727 121.243 120.570 -0.089 0.000 2.179 280 I HA -0.281 3.890 4.170 0.002 0.000 0.242 280 I C 2.817 178.904 176.117 -0.051 0.000 1.088 280 I CA 1.389 62.648 61.300 -0.067 0.000 1.357 280 I CB -0.481 37.493 38.000 -0.043 0.000 1.051 280 I HN 0.160 nan 8.210 nan 0.000 0.409 281 A N 0.985 123.776 122.820 -0.049 0.000 1.883 281 A HA -0.180 4.141 4.320 0.002 0.000 0.217 281 A C 2.303 179.869 177.584 -0.029 0.000 1.186 281 A CA 1.523 53.534 52.037 -0.044 0.000 0.624 281 A CB -0.975 17.986 19.000 -0.065 0.000 0.822 281 A HN 0.394 nan 8.150 nan 0.000 0.444 282 L N -0.772 120.438 121.223 -0.023 0.000 2.131 282 L HA -0.138 4.203 4.340 0.002 0.000 0.210 282 L C 2.705 179.563 176.870 -0.019 0.000 1.092 282 L CA 1.019 55.857 54.840 -0.004 0.000 0.759 282 L CB -0.652 41.414 42.059 0.012 0.000 0.903 282 L HN 0.514 nan 8.230 nan 0.000 0.435 283 G N -1.189 107.589 108.800 -0.037 0.000 2.484 283 G HA2 -0.103 3.858 3.960 0.002 0.000 0.218 283 G HA3 -0.103 3.858 3.960 0.002 0.000 0.218 283 G C 0.418 175.301 174.900 -0.029 0.000 1.130 283 G CA 0.152 45.228 45.100 -0.040 0.000 0.784 283 G HN 0.241 nan 8.290 nan 0.000 0.543 291 P HA 0.313 nan 4.420 nan 0.000 0.241 291 P C 0.456 177.642 177.300 -0.191 0.000 1.780 291 P CA -0.201 62.806 63.100 -0.154 0.000 1.111 291 P CB -0.074 31.588 31.700 -0.063 0.000 1.852 292 F N 1.452 121.359 119.950 -0.071 0.000 2.161 292 F HA -0.108 4.420 4.527 0.002 0.000 0.300 292 F C 2.286 177.958 175.800 -0.212 0.000 1.089 292 F CA 1.322 59.267 58.000 -0.092 0.000 1.282 292 F CB -0.465 38.500 39.000 -0.058 0.000 1.010 292 F HN 0.163 nan 8.300 nan 0.000 0.485 293 R N -0.305 120.089 120.500 -0.176 0.000 2.316 293 R HA -0.122 4.220 4.340 0.002 0.000 0.202 293 R C 1.818 177.996 176.300 -0.202 0.000 1.029 293 R CA 0.441 56.325 56.100 -0.361 0.000 1.018 293 R CB -0.357 29.726 30.300 -0.361 0.000 0.888 293 R HN 0.303 nan 8.270 nan 0.000 0.471 294 Q N -0.233 119.430 119.800 -0.227 0.000 2.364 294 Q HA -0.061 4.280 4.340 0.002 0.000 0.207 294 Q C -0.107 175.590 176.000 -0.504 0.000 0.970 294 Q CA 0.703 56.295 55.803 -0.352 0.000 0.888 294 Q CB 0.357 28.827 28.738 -0.448 0.000 0.951 294 Q HN 0.260 nan 8.270 nan 0.000 0.469 295 C N -0.266 118.810 119.300 -0.373 0.000 2.701 295 C HA 0.377 4.838 4.460 0.002 0.000 0.336 295 C C 0.738 175.693 174.990 -0.059 0.000 1.123 295 C CA -1.000 57.834 59.018 -0.307 0.000 1.326 295 C CB 1.191 28.658 27.740 -0.454 0.000 1.833 295 C HN 0.225 nan 8.230 nan 0.000 0.473 296 K N 2.427 122.822 120.400 -0.008 0.000 2.074 296 K HA -0.142 4.180 4.320 0.002 0.000 0.209 296 K C 1.579 178.212 176.600 0.055 0.000 1.048 296 K CA 1.384 57.705 56.287 0.056 0.000 0.926 296 K CB -0.540 31.993 32.500 0.055 0.000 0.713 296 K HN 0.769 nan 8.250 nan 0.000 0.444 297 L N 1.540 122.767 121.223 0.006 0.000 1.989 297 L HA -0.213 4.128 4.340 0.002 0.000 0.211 297 L C 2.443 179.332 176.870 0.032 0.000 1.071 297 L CA 2.654 57.461 54.840 -0.054 0.000 0.749 297 L CB -1.238 40.671 42.059 -0.250 0.000 0.890 297 L HN 0.457 nan 8.230 nan 0.000 0.431 298 T N -4.274 110.333 114.554 0.088 0.000 2.867 298 T HA -0.249 4.102 4.350 0.002 0.000 0.268 298 T C 1.957 176.841 174.700 0.308 0.000 1.057 298 T CA 1.564 63.795 62.100 0.217 0.000 1.136 298 T CB -0.899 68.110 68.868 0.235 0.000 0.874 298 T HN 0.635 nan 8.240 nan 0.000 0.466 299 H N 1.034 120.167 119.070 0.105 0.000 2.326 299 H HA 0.126 4.684 4.556 0.002 0.000 0.301 299 H C 2.649 177.967 175.328 -0.016 0.000 1.081 299 H CA 0.826 56.909 56.048 0.059 0.000 1.334 299 H CB -0.273 29.509 29.762 0.033 0.000 1.385 299 H HN 0.487 nan 8.280 nan 0.000 0.504 300 A N 0.745 123.582 122.820 0.028 0.000 1.978 300 A HA -0.118 4.203 4.320 0.002 0.000 0.220 300 A C 2.079 179.627 177.584 -0.060 0.000 1.170 300 A CA 1.200 53.198 52.037 -0.065 0.000 0.636 300 A CB -0.412 18.574 19.000 -0.024 0.000 0.810 300 A HN 0.453 nan 8.150 nan 0.000 0.448 301 L N -1.256 119.962 121.223 -0.008 0.000 2.700 301 L HA 0.113 4.454 4.340 0.002 0.000 0.234 301 L C 1.916 178.746 176.870 -0.067 0.000 1.156 301 L CA 0.120 54.950 54.840 -0.016 0.000 0.946 301 L CB -0.094 41.989 42.059 0.039 0.000 1.216 301 L HN 0.443 nan 8.230 nan 0.000 0.493 302 K N 1.373 121.672 120.400 -0.168 0.000 2.044 302 K HA -0.240 4.082 4.320 0.002 0.000 0.210 302 K C 1.516 177.867 176.600 -0.416 0.000 1.049 302 K CA 2.344 58.297 56.287 -0.556 0.000 0.927 302 K CB 0.117 32.247 32.500 -0.616 0.000 0.713 302 K HN 0.393 nan 8.250 nan 0.000 0.443 303 D N -0.448 119.802 120.400 -0.249 0.000 2.312 303 D HA -0.076 4.565 4.640 0.002 0.000 0.211 303 D C 1.350 177.590 176.300 -0.102 0.000 0.964 303 D CA 0.804 54.700 54.000 -0.172 0.000 0.877 303 D CB -0.158 40.545 40.800 -0.161 0.000 0.924 303 D HN 0.076 nan 8.370 nan 0.000 0.515 304 S N -0.457 115.196 115.700 -0.078 0.000 2.527 304 S HA 0.159 4.630 4.470 0.002 0.000 0.222 304 S C 1.752 176.361 174.600 0.015 0.000 0.985 304 S CA 0.153 58.341 58.200 -0.019 0.000 0.921 304 S CB 0.147 63.347 63.200 0.000 0.000 0.772 304 S HN 0.255 nan 8.310 nan 0.000 0.529 305 L N 0.112 121.345 121.223 0.016 0.000 2.546 305 L HA 0.360 4.701 4.340 0.002 0.000 0.182 305 L C 1.621 178.542 176.870 0.084 0.000 1.167 305 L CA 0.183 55.077 54.840 0.090 0.000 0.845 305 L CB -0.973 41.222 42.059 0.228 0.000 1.134 305 L HN 0.252 nan 8.230 nan 0.000 0.500 306 G N -0.173 108.674 108.800 0.078 0.000 2.734 306 G HA2 0.375 4.336 3.960 0.002 0.000 0.287 306 G HA3 0.375 4.336 3.960 0.002 0.000 0.287 306 G C 0.811 175.723 174.900 0.019 0.000 0.728 306 G CA 0.666 45.812 45.100 0.076 0.000 1.999 306 G HN 0.636 nan 8.290 nan 0.000 0.535 307 G N 2.077 110.895 108.800 0.029 0.000 4.731 307 G HA2 -0.304 3.657 3.960 0.002 0.000 0.266 307 G HA3 -0.304 3.657 3.960 0.002 0.000 0.266 307 G C 0.907 175.822 174.900 0.026 0.000 1.635 307 G CA 0.090 45.205 45.100 0.025 0.000 1.229 307 G HN 0.744 nan 8.290 nan 0.000 0.663 308 N N 1.679 120.392 118.700 0.021 0.000 3.303 308 N HA 0.406 5.147 4.740 0.002 0.000 0.304 308 N C -0.950 174.587 175.510 0.045 0.000 1.302 308 N CA 0.811 53.885 53.050 0.040 0.000 1.213 308 N CB -0.358 38.147 38.487 0.030 0.000 1.481 308 N HN 0.723 nan 8.380 nan 0.000 0.546 309 C N 1.438 120.767 119.300 0.049 0.000 3.181 309 C HA 0.312 4.773 4.460 0.002 0.000 0.362 309 C C -1.335 173.687 174.990 0.053 0.000 1.125 309 C CA -0.987 58.061 59.018 0.049 0.000 1.265 309 C CB 0.981 28.734 27.740 0.021 0.000 1.632 309 C HN 0.450 nan 8.230 nan 0.000 0.525 310 N N 3.878 122.614 118.700 0.060 0.000 2.415 310 N HA 0.361 5.102 4.740 0.002 0.000 0.246 310 N C -0.507 175.047 175.510 0.073 0.000 1.078 310 N CA 0.024 53.113 53.050 0.065 0.000 0.942 310 N CB 1.293 39.810 38.487 0.050 0.000 1.140 310 N HN 0.765 nan 8.380 nan 0.000 0.501 311 M N 3.040 122.694 119.600 0.089 0.000 2.180 311 M HA 0.345 4.826 4.480 0.002 0.000 0.350 311 M C -1.378 175.008 176.300 0.144 0.000 1.125 311 M CA -0.535 54.822 55.300 0.094 0.000 1.031 311 M CB 0.988 33.631 32.600 0.072 0.000 1.623 311 M HN 0.050 nan 8.290 nan 0.000 0.451 312 V N 6.667 126.668 119.914 0.144 0.000 2.407 312 V HA 0.485 4.606 4.120 0.002 0.000 0.291 312 V C -1.033 175.181 176.094 0.200 0.000 1.018 312 V CA -0.808 61.618 62.300 0.209 0.000 0.842 312 V CB 1.407 33.330 31.823 0.168 0.000 0.996 312 V HN 0.842 nan 8.190 nan 0.000 0.426 313 L N 6.952 128.314 121.223 0.231 0.000 2.272 313 L HA 0.657 4.998 4.340 0.002 0.000 0.289 313 L C -0.427 176.611 176.870 0.280 0.000 1.032 313 L CA 0.143 55.116 54.840 0.222 0.000 0.810 313 L CB 1.604 43.773 42.059 0.183 0.000 1.205 313 L HN 0.447 nan 8.230 nan 0.000 0.422 314 V N 4.180 124.237 119.914 0.238 0.000 2.328 314 V HA 0.388 4.509 4.120 0.002 0.000 0.278 314 V C 0.097 176.318 176.094 0.212 0.000 1.021 314 V CA -0.452 61.982 62.300 0.223 0.000 0.838 314 V CB 1.148 33.051 31.823 0.134 0.000 0.999 314 V HN 0.830 nan 8.190 nan 0.000 0.447 315 T N 4.743 119.425 114.554 0.212 0.000 2.762 315 T HA 0.308 4.659 4.350 0.002 0.000 0.303 315 T C 0.074 174.874 174.700 0.166 0.000 0.977 315 T CA -0.321 61.908 62.100 0.215 0.000 0.961 315 T CB -0.014 68.965 68.868 0.185 0.000 0.944 315 T HN 0.664 nan 8.240 nan 0.000 0.481 316 N N 3.438 122.224 118.700 0.143 0.000 2.422 316 N HA 0.526 5.268 4.740 0.002 0.000 0.264 316 N C -0.247 175.307 175.510 0.074 0.000 1.063 316 N CA -0.553 52.549 53.050 0.086 0.000 0.959 316 N CB 0.768 39.283 38.487 0.046 0.000 1.087 316 N HN 0.679 nan 8.380 nan 0.000 0.483 317 I N -1.429 119.187 120.570 0.077 0.000 2.608 317 I HA 0.493 4.664 4.170 0.002 0.000 0.295 317 I C -0.871 175.308 176.117 0.103 0.000 1.049 317 I CA -1.092 60.272 61.300 0.106 0.000 1.063 317 I CB 1.219 39.290 38.000 0.119 0.000 1.248 317 I HN 0.329 nan 8.210 nan 0.000 0.424 318 Y N 2.996 123.332 120.300 0.059 0.000 2.550 318 Y HA 0.285 4.836 4.550 0.002 0.000 0.343 318 Y C 1.658 177.625 175.900 0.112 0.000 1.245 318 Y CA 1.008 59.148 58.100 0.068 0.000 1.462 318 Y CB 1.167 39.644 38.460 0.029 0.000 1.340 318 Y HN 0.807 nan 8.280 nan 0.000 0.604 319 G N 1.508 110.512 108.800 0.339 0.000 3.189 319 G HA2 0.108 4.069 3.960 0.002 0.000 0.225 319 G HA3 0.108 4.069 3.960 0.002 0.000 0.225 319 G C -0.101 174.892 174.900 0.155 0.000 1.159 319 G CA -0.157 45.168 45.100 0.376 0.000 0.763 319 G HN 0.577 nan 8.290 nan 0.000 0.549 320 E N -0.639 119.643 120.200 0.136 0.000 2.222 320 E HA 0.562 4.913 4.350 0.002 0.000 0.272 320 E C 1.078 177.637 176.600 -0.067 0.000 0.982 320 E CA -0.341 56.072 56.400 0.021 0.000 0.842 320 E CB 1.851 31.585 29.700 0.058 0.000 1.144 320 E HN -0.001 nan 8.360 nan 0.000 0.397 321 A N 2.150 124.911 122.820 -0.099 0.000 1.898 321 A HA -0.152 4.169 4.320 0.002 0.000 0.216 321 A C 2.086 179.611 177.584 -0.099 0.000 1.181 321 A CA 1.845 53.815 52.037 -0.111 0.000 0.620 321 A CB -0.727 18.208 19.000 -0.108 0.000 0.819 321 A HN 0.670 nan 8.150 nan 0.000 0.442 322 A N -1.246 121.512 122.820 -0.104 0.000 2.076 322 A HA -0.143 4.178 4.320 0.002 0.000 0.220 322 A C 1.886 179.380 177.584 -0.149 0.000 1.160 322 A CA 1.835 53.801 52.037 -0.118 0.000 0.653 322 A CB -0.303 18.622 19.000 -0.125 0.000 0.801 322 A HN 0.546 nan 8.150 nan 0.000 0.455 323 Q N -0.973 118.723 119.800 -0.174 0.000 2.282 323 Q HA 0.388 4.729 4.340 0.002 0.000 0.206 323 Q C 1.415 177.357 176.000 -0.097 0.000 0.878 323 Q CA -0.122 55.574 55.803 -0.179 0.000 0.944 323 Q CB -0.000 28.564 28.738 -0.290 0.000 1.100 323 Q HN 0.633 nan 8.270 nan 0.000 0.509 324 L N 0.107 121.279 121.223 -0.085 0.000 2.129 324 L HA -0.300 4.042 4.340 0.002 0.000 0.212 324 L C 2.113 178.930 176.870 -0.089 0.000 1.087 324 L CA 1.423 56.219 54.840 -0.073 0.000 0.757 324 L CB -0.107 41.910 42.059 -0.069 0.000 0.896 324 L HN 0.227 nan 8.230 nan 0.000 0.434 325 E N -0.940 119.205 120.200 -0.092 0.000 2.072 325 E HA -0.165 4.186 4.350 0.002 0.000 0.190 325 E C 2.044 178.572 176.600 -0.120 0.000 0.982 325 E CA 0.877 57.211 56.400 -0.109 0.000 0.803 325 E CB -0.115 29.533 29.700 -0.088 0.000 0.755 325 E HN 0.490 nan 8.360 nan 0.000 0.453 326 E N -0.005 120.138 120.200 -0.095 0.000 2.106 326 E HA -0.086 4.265 4.350 0.002 0.000 0.192 326 E C 2.381 178.945 176.600 -0.060 0.000 0.984 326 E CA 1.331 57.684 56.400 -0.079 0.000 0.806 326 E CB -0.572 29.093 29.700 -0.059 0.000 0.750 326 E HN 0.325 nan 8.360 nan 0.000 0.458 327 T N 1.967 116.492 114.554 -0.048 0.000 2.665 327 T HA -0.178 4.173 4.350 0.002 0.000 0.268 327 T C 1.916 176.538 174.700 -0.130 0.000 1.035 327 T CA 1.042 63.118 62.100 -0.041 0.000 1.151 327 T CB -0.305 68.555 68.868 -0.013 0.000 0.862 327 T HN 0.010 nan 8.240 nan 0.000 0.438 328 L N 1.122 122.235 121.223 -0.184 0.000 2.046 328 L HA -0.066 4.275 4.340 0.002 0.000 0.208 328 L C 2.617 179.314 176.870 -0.290 0.000 1.077 328 L CA 1.591 56.250 54.840 -0.303 0.000 0.747 328 L CB -0.779 41.037 42.059 -0.404 0.000 0.896 328 L HN 0.172 nan 8.230 nan 0.000 0.432 329 S N -1.234 114.347 115.700 -0.198 0.000 2.370 329 S HA -0.193 4.278 4.470 0.002 0.000 0.226 329 S C 2.029 176.618 174.600 -0.018 0.000 1.033 329 S CA 1.543 59.669 58.200 -0.122 0.000 1.011 329 S CB -0.468 62.662 63.200 -0.118 0.000 0.852 329 S HN 0.503 nan 8.310 nan 0.000 0.457 330 S N 1.774 117.482 115.700 0.012 0.000 2.368 330 S HA 0.089 4.560 4.470 0.002 0.000 0.224 330 S C 1.817 176.423 174.600 0.011 0.000 1.029 330 S CA 0.847 59.142 58.200 0.158 0.000 0.988 330 S CB -0.408 62.893 63.200 0.169 0.000 0.838 330 S HN 0.356 nan 8.310 nan 0.000 0.462 331 L N 0.933 122.018 121.223 -0.230 0.000 2.141 331 L HA -0.023 4.318 4.340 0.002 0.000 0.209 331 L C 2.682 179.244 176.870 -0.513 0.000 1.094 331 L CA 0.975 55.494 54.840 -0.535 0.000 0.763 331 L CB -0.395 40.989 42.059 -1.125 0.000 0.908 331 L HN 0.205 nan 8.230 nan 0.000 0.437 332 R N -0.691 119.623 120.500 -0.309 0.000 2.096 332 R HA -0.193 4.148 4.340 0.002 0.000 0.235 332 R C 2.269 178.587 176.300 0.029 0.000 1.127 332 R CA 1.687 57.787 56.100 -0.001 0.000 0.968 332 R CB -0.433 29.888 30.300 0.035 0.000 0.861 332 R HN 0.257 nan 8.270 nan 0.000 0.440 333 F N 1.281 121.156 119.950 -0.125 0.000 2.084 333 F HA -0.143 4.385 4.527 0.002 0.000 0.296 333 F C 2.388 178.064 175.800 -0.207 0.000 1.111 333 F CA 1.408 59.300 58.000 -0.179 0.000 1.224 333 F CB -0.336 38.465 39.000 -0.332 0.000 0.991 333 F HN -0.018 nan 8.300 nan 0.000 0.471 334 A N -0.354 122.508 122.820 0.070 0.000 1.927 334 A HA -0.259 4.062 4.320 0.002 0.000 0.220 334 A C 2.262 179.802 177.584 -0.073 0.000 1.185 334 A CA 2.346 54.385 52.037 0.002 0.000 0.639 334 A CB -1.351 17.654 19.000 0.009 0.000 0.820 334 A HN 0.464 nan 8.150 nan 0.000 0.451 335 S N -1.061 114.612 115.700 -0.044 0.000 2.481 335 S HA -0.046 4.426 4.470 0.002 0.000 0.231 335 S C 1.809 176.380 174.600 -0.049 0.000 0.996 335 S CA 0.894 59.104 58.200 0.016 0.000 0.942 335 S CB -0.205 63.106 63.200 0.185 0.000 0.768 335 S HN 0.610 nan 8.310 nan 0.000 0.520 336 R N 0.732 121.142 120.500 -0.149 0.000 2.237 336 R HA 0.145 4.486 4.340 0.002 0.000 0.219 336 R C 1.903 178.090 176.300 -0.189 0.000 1.080 336 R CA 0.790 56.775 56.100 -0.191 0.000 0.995 336 R CB -0.164 29.947 30.300 -0.315 0.000 0.875 336 R HN 0.338 nan 8.270 nan 0.000 0.462 337 M N 0.922 120.405 119.600 -0.194 0.000 2.319 337 M HA -0.118 4.363 4.480 0.002 0.000 0.265 337 M C 1.921 178.152 176.300 -0.116 0.000 1.068 337 M CA 1.426 56.634 55.300 -0.154 0.000 1.118 337 M CB -0.510 32.013 32.600 -0.129 0.000 1.395 337 M HN 0.115 nan 8.290 nan 0.000 0.435 338 K N 0.909 121.246 120.400 -0.104 0.000 2.362 338 K HA -0.086 4.235 4.320 0.002 0.000 0.200 338 K C 1.428 177.981 176.600 -0.078 0.000 1.046 338 K CA 1.083 57.312 56.287 -0.096 0.000 0.952 338 K CB -0.375 32.080 32.500 -0.076 0.000 0.753 338 K HN 0.355 nan 8.250 nan 0.000 0.466 339 L N 1.209 122.389 121.223 -0.072 0.000 2.529 339 L HA 0.151 4.492 4.340 0.002 0.000 0.223 339 L C 0.834 177.671 176.870 -0.054 0.000 1.113 339 L CA -0.529 54.277 54.840 -0.057 0.000 0.861 339 L CB 0.048 42.077 42.059 -0.051 0.000 1.012 339 L HN -0.094 nan 8.230 nan 0.000 0.461 340 V N 0.000 119.876 119.914 -0.064 0.000 2.409 340 V HA 0.000 4.121 4.120 0.002 0.000 0.244 340 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 340 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556