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 2d2i_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYTLDQRI LDASHRDLRR DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N 3.449 117.996 114.554 -0.010 0.000 2.871 2 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 2 T C 0.252 174.941 174.700 -0.019 0.000 0.998 2 T CA -0.092 62.004 62.100 -0.007 0.000 1.162 2 T CB 0.167 69.042 68.868 0.013 0.000 0.947 2 T HN 0.473 nan 8.240 nan 0.000 0.536 3 I N 2.747 123.296 120.570 -0.035 0.000 2.677 3 I HA 0.607 4.777 4.170 -0.000 0.000 0.305 3 I C 0.079 176.153 176.117 -0.071 0.000 0.988 3 I CA -1.340 59.931 61.300 -0.050 0.000 1.260 3 I CB 1.126 39.089 38.000 -0.061 0.000 1.410 3 I HN 0.514 nan 8.210 nan 0.000 0.523 4 R N 4.035 124.490 120.500 -0.075 0.000 2.221 4 R HA 0.592 4.932 4.340 -0.000 0.000 0.327 4 R C -1.009 175.191 176.300 -0.168 0.000 1.033 4 R CA -0.622 55.416 56.100 -0.102 0.000 0.887 4 R CB 1.655 31.919 30.300 -0.060 0.000 1.057 4 R HN 0.520 nan 8.270 nan 0.000 0.455 5 V N 1.860 121.640 119.914 -0.224 0.000 2.667 5 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 5 V C -0.073 175.827 176.094 -0.324 0.000 1.048 5 V CA -0.915 61.211 62.300 -0.291 0.000 0.928 5 V CB 1.794 33.430 31.823 -0.312 0.000 1.004 5 V HN 0.885 nan 8.190 nan 0.000 0.444 6 A N 4.551 127.121 122.820 -0.418 0.000 2.371 6 A HA 0.878 5.198 4.320 -0.000 0.000 0.311 6 A C -0.948 176.422 177.584 -0.357 0.000 1.068 6 A CA -0.546 51.223 52.037 -0.446 0.000 0.744 6 A CB 1.003 19.436 19.000 -0.944 0.000 1.239 6 A HN 0.754 nan 8.150 nan 0.000 0.435 7 I N 2.090 122.548 120.570 -0.187 0.000 2.321 7 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 7 I C -0.150 175.983 176.117 0.026 0.000 0.998 7 I CA -0.402 60.829 61.300 -0.115 0.000 1.227 7 I CB 1.573 39.583 38.000 0.016 0.000 1.368 7 I HN 0.676 nan 8.210 nan 0.000 0.466 8 N N 4.772 123.490 118.700 0.031 0.000 2.469 8 N HA 0.590 5.330 4.740 -0.000 0.000 0.253 8 N C -0.347 175.282 175.510 0.199 0.000 0.970 8 N CA 0.045 53.205 53.050 0.183 0.000 0.940 8 N CB 1.223 39.830 38.487 0.199 0.000 1.128 8 N HN 0.821 nan 8.380 nan 0.000 0.503 9 G N 2.935 111.879 108.800 0.240 0.000 2.860 9 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.547 9 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.547 9 G C -0.616 174.458 174.900 0.290 0.000 1.103 9 G CA -0.791 44.447 45.100 0.230 0.000 1.126 9 G HN 0.499 nan 8.290 nan 0.000 0.490 10 F N 3.320 123.337 119.950 0.112 0.000 2.913 10 F HA 0.497 5.024 4.527 -0.000 0.000 0.306 10 F C 1.237 177.102 175.800 0.109 0.000 1.205 10 F CA -0.129 57.940 58.000 0.114 0.000 1.359 10 F CB -0.218 38.857 39.000 0.125 0.000 1.260 10 F HN 0.576 nan 8.300 nan 0.000 0.545 11 G N 0.706 109.553 108.800 0.080 0.000 2.714 11 G HA2 0.136 4.096 3.960 -0.000 0.000 0.197 11 G HA3 0.136 4.096 3.960 -0.000 0.000 0.197 11 G C 1.123 175.992 174.900 -0.051 0.000 1.449 11 G CA -0.350 44.755 45.100 0.008 0.000 1.065 11 G HN 0.079 nan 8.290 nan 0.000 0.575 12 R N -0.590 119.912 120.500 0.004 0.000 2.122 12 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 12 R C 2.438 178.763 176.300 0.043 0.000 1.129 12 R CA 1.092 57.203 56.100 0.018 0.000 0.925 12 R CB -1.144 29.188 30.300 0.052 0.000 0.850 12 R HN 0.419 nan 8.270 nan 0.000 0.431 13 I N -0.092 120.527 120.570 0.082 0.000 2.252 13 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 13 I C 2.417 178.621 176.117 0.145 0.000 1.102 13 I CA 1.448 62.834 61.300 0.143 0.000 1.385 13 I CB -1.888 36.219 38.000 0.179 0.000 1.064 13 I HN 0.239 nan 8.210 nan 0.000 0.414 14 G N 1.323 110.185 108.800 0.104 0.000 2.476 14 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 14 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 14 G C 1.888 176.868 174.900 0.133 0.000 1.164 14 G CA 0.544 45.741 45.100 0.163 0.000 0.768 14 G HN 0.346 nan 8.290 nan 0.000 0.560 15 R N 0.006 120.385 120.500 -0.201 0.000 2.093 15 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 15 R C 2.377 178.659 176.300 -0.029 0.000 1.101 15 R CA 0.787 56.695 56.100 -0.321 0.000 0.979 15 R CB -0.468 29.493 30.300 -0.566 0.000 0.877 15 R HN 0.307 nan 8.270 nan 0.000 0.441 16 N N 0.804 119.523 118.700 0.032 0.000 2.069 16 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 16 N C 1.705 177.212 175.510 -0.005 0.000 1.031 16 N CA 1.354 54.450 53.050 0.078 0.000 0.852 16 N CB -0.211 38.358 38.487 0.136 0.000 1.018 16 N HN 0.087 nan 8.380 nan 0.000 0.423 17 F N 2.184 122.107 119.950 -0.044 0.000 2.091 17 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 17 F C 2.340 178.158 175.800 0.030 0.000 1.103 17 F CA 1.165 59.133 58.000 -0.053 0.000 1.228 17 F CB -0.499 38.489 39.000 -0.019 0.000 0.984 17 F HN -0.020 nan 8.300 nan 0.000 0.477 18 L N 0.175 121.530 121.223 0.219 0.000 2.017 18 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 18 L C 2.786 179.808 176.870 0.252 0.000 1.073 18 L CA 1.604 56.629 54.840 0.308 0.000 0.745 18 L CB -0.491 41.916 42.059 0.580 0.000 0.894 18 L HN 0.162 nan 8.230 nan 0.000 0.432 19 R N -1.130 119.397 120.500 0.045 0.000 2.081 19 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 19 R C 2.293 178.588 176.300 -0.008 0.000 1.131 19 R CA 1.714 57.743 56.100 -0.119 0.000 0.960 19 R CB -0.686 29.462 30.300 -0.253 0.000 0.856 19 R HN 0.479 nan 8.270 nan 0.000 0.436 20 C N -0.643 118.494 119.300 -0.272 0.000 2.413 20 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 20 C C 2.349 177.208 174.990 -0.218 0.000 1.248 20 C CA 0.253 58.986 59.018 -0.475 0.000 1.742 20 C CB -1.075 26.201 27.740 -0.772 0.000 2.017 20 C HN 0.665 nan 8.230 nan 0.000 0.481 21 W N 0.582 121.606 121.300 -0.461 0.000 2.354 21 W HA -0.109 4.551 4.660 -0.000 0.000 0.315 21 W C 2.113 178.484 176.519 -0.248 0.000 1.206 21 W CA 1.275 58.349 57.345 -0.452 0.000 1.290 21 W CB -1.025 28.045 29.460 -0.651 0.000 1.152 21 W HN 0.327 nan 8.180 nan 0.000 0.489 22 F N 0.702 120.563 119.950 -0.149 0.000 2.192 22 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 22 F C 2.565 178.269 175.800 -0.160 0.000 1.079 22 F CA 1.791 59.647 58.000 -0.241 0.000 1.303 22 F CB -0.947 38.148 39.000 0.157 0.000 1.024 22 F HN 0.035 nan 8.300 nan 0.000 0.494 23 G N -0.594 108.277 108.800 0.118 0.000 2.650 23 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 23 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 23 G C 0.859 175.754 174.900 -0.008 0.000 1.136 23 G CA -0.150 45.014 45.100 0.106 0.000 0.789 23 G HN -0.077 nan 8.290 nan 0.000 0.536 24 R N 0.466 120.894 120.500 -0.121 0.000 2.590 24 R HA 0.140 4.480 4.340 -0.000 0.000 0.274 24 R C 1.620 177.844 176.300 -0.127 0.000 1.061 24 R CA -0.123 55.901 56.100 -0.127 0.000 1.081 24 R CB 0.636 30.839 30.300 -0.162 0.000 0.984 24 R HN 0.346 nan 8.270 nan 0.000 0.448 25 Q N 1.299 121.054 119.800 -0.075 0.000 2.020 25 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 25 Q C 0.043 175.997 176.000 -0.077 0.000 0.982 25 Q CA 1.502 57.269 55.803 -0.060 0.000 0.838 25 Q CB 0.051 28.768 28.738 -0.034 0.000 0.899 25 Q HN 0.478 nan 8.270 nan 0.000 0.423 26 N N -1.148 117.508 118.700 -0.073 0.000 2.455 26 N HA 0.539 5.279 4.740 -0.000 0.000 0.278 26 N C -1.320 174.161 175.510 -0.048 0.000 1.291 26 N CA -0.262 52.751 53.050 -0.062 0.000 0.780 26 N CB 2.386 40.852 38.487 -0.035 0.000 1.520 26 N HN 0.106 nan 8.380 nan 0.000 0.486 27 T N -1.002 113.544 114.554 -0.013 0.000 2.840 27 T HA 0.271 4.621 4.350 -0.000 0.000 0.317 27 T C -1.500 173.246 174.700 0.078 0.000 1.401 27 T CA -0.425 61.717 62.100 0.070 0.000 1.028 27 T CB 1.119 70.111 68.868 0.207 0.000 1.317 27 T HN 0.330 nan 8.240 nan 0.000 0.495 28 D N 2.334 122.779 120.400 0.076 0.000 2.479 28 D HA 0.302 4.942 4.640 -0.000 0.000 0.218 28 D C 0.206 176.528 176.300 0.036 0.000 1.177 28 D CA 0.125 54.147 54.000 0.038 0.000 0.830 28 D CB 0.583 41.383 40.800 -0.001 0.000 1.014 28 D HN 0.392 nan 8.370 nan 0.000 0.503 29 L N 0.267 121.547 121.223 0.095 0.000 2.332 29 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 29 L C -0.083 176.817 176.870 0.051 0.000 1.016 29 L CA -0.752 54.079 54.840 -0.016 0.000 0.809 29 L CB 1.676 43.622 42.059 -0.188 0.000 1.280 29 L HN -0.295 nan 8.230 nan 0.000 0.447 30 E N 0.854 120.967 120.200 -0.144 0.000 2.542 30 E HA 0.260 4.609 4.350 -0.000 0.000 0.298 30 E C -1.520 174.901 176.600 -0.299 0.000 0.980 30 E CA -0.344 56.003 56.400 -0.087 0.000 0.792 30 E CB 1.515 31.224 29.700 0.015 0.000 1.463 30 E HN 0.220 nan 8.360 nan 0.000 0.389 31 V N 4.887 124.427 119.914 -0.623 0.000 2.446 31 V HA 0.097 4.217 4.120 -0.000 0.000 0.276 31 V C 1.271 177.256 176.094 -0.180 0.000 1.030 31 V CA 0.544 62.569 62.300 -0.457 0.000 1.033 31 V CB 0.750 32.238 31.823 -0.559 0.000 0.993 31 V HN 0.652 nan 8.190 nan 0.000 0.477 32 V N 1.757 121.581 119.914 -0.150 0.000 3.548 32 V HA 0.765 4.885 4.120 -0.000 0.000 0.279 32 V C 0.549 176.577 176.094 -0.111 0.000 1.446 32 V CA 0.589 62.825 62.300 -0.107 0.000 1.023 32 V CB 0.237 31.992 31.823 -0.113 0.000 0.820 32 V HN 0.844 nan 8.190 nan 0.000 0.438 33 A N 0.258 123.032 122.820 -0.076 0.000 2.539 33 A HA 0.911 5.231 4.320 -0.000 0.000 0.296 33 A C -1.247 176.361 177.584 0.039 0.000 1.073 33 A CA -0.632 51.428 52.037 0.038 0.000 0.700 33 A CB 1.926 21.105 19.000 0.299 0.000 1.296 33 A HN 0.330 nan 8.150 nan 0.000 0.405 34 I N 1.443 122.068 120.570 0.093 0.000 2.548 34 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 34 I C -0.827 175.375 176.117 0.141 0.000 1.103 34 I CA -0.608 60.701 61.300 0.014 0.000 1.049 34 I CB 2.364 40.188 38.000 -0.294 0.000 1.232 34 I HN 0.658 nan 8.210 nan 0.000 0.429 35 N N 6.015 124.852 118.700 0.227 0.000 2.426 35 N HA 0.303 5.043 4.740 -0.000 0.000 0.257 35 N C -1.169 174.456 175.510 0.192 0.000 1.002 35 N CA -0.175 53.024 53.050 0.248 0.000 0.942 35 N CB 0.898 39.590 38.487 0.341 0.000 1.112 35 N HN 0.699 nan 8.380 nan 0.000 0.499 36 N N 1.335 120.128 118.700 0.155 0.000 2.249 36 N HA 0.130 4.870 4.740 -0.000 0.000 0.296 36 N C 0.395 175.992 175.510 0.145 0.000 1.051 36 N CA -0.435 52.718 53.050 0.172 0.000 0.815 36 N CB 1.141 39.716 38.487 0.147 0.000 1.487 36 N HN 0.538 nan 8.380 nan 0.000 0.475 37 T N -0.916 113.726 114.554 0.147 0.000 3.155 37 T HA 0.068 4.418 4.350 -0.000 0.000 0.264 37 T C 0.564 175.321 174.700 0.094 0.000 1.160 37 T CA 0.528 62.695 62.100 0.111 0.000 1.075 37 T CB -0.072 68.856 68.868 0.101 0.000 0.921 37 T HN 0.225 nan 8.240 nan 0.000 0.533 38 S N 1.122 116.884 115.700 0.104 0.000 2.841 38 S HA 0.533 5.003 4.470 -0.000 0.000 0.318 38 S C -0.723 173.922 174.600 0.075 0.000 1.127 38 S CA -0.920 57.330 58.200 0.084 0.000 0.883 38 S CB 1.493 64.747 63.200 0.089 0.000 1.271 38 S HN 0.682 nan 8.310 nan 0.000 0.567 39 D N 0.562 120.994 120.400 0.053 0.000 2.414 39 D HA 0.517 5.157 4.640 -0.000 0.000 0.251 39 D C 0.924 177.240 176.300 0.026 0.000 1.252 39 D CA -0.243 53.783 54.000 0.043 0.000 0.999 39 D CB 0.189 41.007 40.800 0.031 0.000 1.093 39 D HN 0.438 nan 8.370 nan 0.000 0.515 40 A N -0.771 122.061 122.820 0.020 0.000 2.014 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 40 A C 2.126 179.571 177.584 -0.233 0.000 1.163 40 A CA 1.024 53.060 52.037 -0.002 0.000 0.652 40 A CB -0.666 18.404 19.000 0.117 0.000 0.808 40 A HN 0.561 nan 8.150 nan 0.000 0.449 41 R N -0.302 119.928 120.500 -0.449 0.000 2.083 41 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 41 R C 1.881 177.962 176.300 -0.366 0.000 1.137 41 R CA 2.131 57.655 56.100 -0.960 0.000 0.951 41 R CB -0.644 29.320 30.300 -0.560 0.000 0.851 41 R HN 0.454 nan 8.270 nan 0.000 0.434 42 T N 0.577 115.059 114.554 -0.121 0.000 2.915 42 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 42 T C 1.712 176.503 174.700 0.151 0.000 1.071 42 T CA 1.084 63.208 62.100 0.040 0.000 1.132 42 T CB -0.095 68.806 68.868 0.054 0.000 0.878 42 T HN 0.430 nan 8.240 nan 0.000 0.479 43 A N 1.398 124.307 122.820 0.147 0.000 1.897 43 A HA 0.297 4.617 4.320 -0.000 0.000 0.215 43 A C 2.617 180.417 177.584 0.361 0.000 1.181 43 A CA 1.501 53.739 52.037 0.334 0.000 0.620 43 A CB -0.976 18.152 19.000 0.214 0.000 0.821 43 A HN 0.481 nan 8.150 nan 0.000 0.443 44 A N -1.084 121.847 122.820 0.186 0.000 1.969 44 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 44 A C 1.989 179.710 177.584 0.228 0.000 1.169 44 A CA 1.983 54.147 52.037 0.211 0.000 0.635 44 A CB -0.777 18.326 19.000 0.171 0.000 0.810 44 A HN 0.750 nan 8.150 nan 0.000 0.445 45 H N -0.044 119.100 119.070 0.125 0.000 2.326 45 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 45 H C 1.600 177.070 175.328 0.237 0.000 1.081 45 H CA 1.909 58.077 56.048 0.201 0.000 1.334 45 H CB -0.215 29.621 29.762 0.123 0.000 1.385 45 H HN 0.339 nan 8.280 nan 0.000 0.504 46 L N -0.071 121.240 121.223 0.147 0.000 2.478 46 L HA -0.045 4.294 4.340 -0.000 0.000 0.223 46 L C 2.045 178.926 176.870 0.018 0.000 1.140 46 L CA 0.171 55.047 54.840 0.059 0.000 0.842 46 L CB -0.141 41.975 42.059 0.095 0.000 0.953 46 L HN 0.308 nan 8.230 nan 0.000 0.452 47 L N 0.002 121.285 121.223 0.100 0.000 2.095 47 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 47 L C 2.352 179.284 176.870 0.105 0.000 1.080 47 L CA 1.739 56.652 54.840 0.122 0.000 0.759 47 L CB -0.336 41.930 42.059 0.346 0.000 0.914 47 L HN 0.229 nan 8.230 nan 0.000 0.439 48 E N -1.332 118.881 120.200 0.022 0.000 2.028 48 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 48 E C -0.223 176.103 176.600 -0.456 0.000 0.984 48 E CA 0.638 56.911 56.400 -0.211 0.000 0.800 48 E CB -0.087 29.358 29.700 -0.424 0.000 0.758 48 E HN 0.472 nan 8.360 nan 0.000 0.448 49 Y N 1.078 121.310 120.300 -0.114 0.000 2.385 49 Y HA 0.298 4.848 4.550 -0.000 0.000 0.341 49 Y C -0.492 175.353 175.900 -0.091 0.000 0.965 49 Y CA -0.733 57.289 58.100 -0.130 0.000 1.180 49 Y CB 1.075 39.378 38.460 -0.261 0.000 1.139 49 Y HN -0.090 nan 8.280 nan 0.000 0.502 50 D N 1.351 121.778 120.400 0.044 0.000 2.593 50 D HA 0.182 4.822 4.640 -0.000 0.000 0.251 50 D C 0.265 176.584 176.300 0.031 0.000 1.140 50 D CA -0.163 53.852 54.000 0.025 0.000 0.855 50 D CB 1.935 42.728 40.800 -0.011 0.000 1.267 50 D HN 0.483 nan 8.370 nan 0.000 0.532 51 S N 1.735 117.459 115.700 0.039 0.000 2.419 51 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 51 S C 1.738 176.343 174.600 0.009 0.000 1.019 51 S CA 0.703 58.923 58.200 0.034 0.000 0.982 51 S CB 0.361 63.589 63.200 0.045 0.000 0.789 51 S HN 0.479 nan 8.310 nan 0.000 0.490 52 V N 0.194 120.106 119.914 -0.003 0.000 3.212 52 V HA 0.234 4.354 4.120 -0.000 0.000 0.244 52 V C 1.641 177.697 176.094 -0.063 0.000 1.151 52 V CA 0.571 62.854 62.300 -0.029 0.000 1.119 52 V CB -0.120 31.692 31.823 -0.017 0.000 0.838 52 V HN 0.361 nan 8.190 nan 0.000 0.470 53 L N 0.008 121.195 121.223 -0.060 0.000 2.416 53 L HA 0.470 4.810 4.340 -0.000 0.000 0.216 53 L C 1.255 178.064 176.870 -0.100 0.000 1.098 53 L CA 0.909 55.680 54.840 -0.114 0.000 0.840 53 L CB -0.254 41.748 42.059 -0.094 0.000 0.981 53 L HN 0.534 nan 8.230 nan 0.000 0.462 54 G N 0.710 109.479 108.800 -0.051 0.000 2.728 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.294 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.294 54 G C -0.382 174.504 174.900 -0.023 0.000 1.342 54 G CA -0.518 44.563 45.100 -0.030 0.000 0.866 54 G HN 0.232 nan 8.290 nan 0.000 0.534 55 R N -0.687 119.799 120.500 -0.023 0.000 2.491 55 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 55 R C -0.115 176.183 176.300 -0.003 0.000 1.072 55 R CA -0.594 55.451 56.100 -0.091 0.000 1.048 55 R CB 0.077 30.310 30.300 -0.112 0.000 0.983 55 R HN 0.582 nan 8.270 nan 0.000 0.450 56 F N 5.295 125.107 119.950 -0.230 0.000 2.466 56 F HA 0.075 4.602 4.527 -0.000 0.000 0.363 56 F C 0.124 175.827 175.800 -0.162 0.000 1.109 56 F CA -1.035 56.871 58.000 -0.156 0.000 1.161 56 F CB -0.101 38.822 39.000 -0.129 0.000 1.117 56 F HN 0.568 nan 8.300 nan 0.000 0.539 57 N N 5.241 123.916 118.700 -0.041 0.000 2.466 57 N HA 0.444 5.184 4.740 -0.000 0.000 0.263 57 N C -1.070 174.148 175.510 -0.488 0.000 1.178 57 N CA 0.112 53.030 53.050 -0.219 0.000 0.983 57 N CB -0.059 38.378 38.487 -0.082 0.000 1.331 57 N HN 0.720 nan 8.380 nan 0.000 0.500 58 A N 2.684 125.133 122.820 -0.618 0.000 2.566 58 A HA 0.227 4.547 4.320 -0.000 0.000 0.290 58 A C -1.669 175.651 177.584 -0.440 0.000 1.071 58 A CA -0.865 50.774 52.037 -0.663 0.000 0.658 58 A CB 1.003 19.241 19.000 -1.271 0.000 1.285 58 A HN 0.522 nan 8.150 nan 0.000 0.427 59 D N 1.645 121.847 120.400 -0.329 0.000 2.374 59 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 59 D C -0.556 175.630 176.300 -0.190 0.000 1.229 59 D CA 0.805 54.684 54.000 -0.201 0.000 0.895 59 D CB 0.331 41.049 40.800 -0.136 0.000 1.046 59 D HN 0.396 nan 8.370 nan 0.000 0.498 60 I N 1.971 122.455 120.570 -0.144 0.000 2.362 60 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 60 I C 0.385 176.526 176.117 0.040 0.000 0.994 60 I CA -0.409 60.856 61.300 -0.059 0.000 1.158 60 I CB 1.244 39.217 38.000 -0.045 0.000 1.315 60 I HN 0.173 nan 8.210 nan 0.000 0.451 61 S N 5.721 121.465 115.700 0.074 0.000 2.632 61 S HA 0.805 5.275 4.470 -0.000 0.000 0.289 61 S C -1.054 173.662 174.600 0.192 0.000 1.115 61 S CA -0.742 57.517 58.200 0.099 0.000 0.889 61 S CB 2.241 65.450 63.200 0.015 0.000 1.116 61 S HN 0.589 nan 8.310 nan 0.000 0.486 62 Y N -0.573 119.759 120.300 0.054 0.000 2.571 62 Y HA 0.819 5.369 4.550 -0.000 0.000 0.341 62 Y C -1.250 174.679 175.900 0.049 0.000 1.076 62 Y CA -0.870 57.266 58.100 0.059 0.000 1.029 62 Y CB 0.990 39.499 38.460 0.083 0.000 1.308 62 Y HN 0.900 nan 8.280 nan 0.000 0.461 63 D N 0.564 121.048 120.400 0.139 0.000 2.585 63 D HA 0.218 4.858 4.640 -0.000 0.000 0.254 63 D C 0.594 177.016 176.300 0.204 0.000 1.067 63 D CA -0.542 53.487 54.000 0.048 0.000 1.090 63 D CB 1.902 42.720 40.800 0.029 0.000 1.408 63 D HN 0.773 nan 8.370 nan 0.000 0.554 64 E N -0.886 119.396 120.200 0.136 0.000 2.219 64 E HA -0.231 4.118 4.350 -0.000 0.000 0.198 64 E C -0.105 176.580 176.600 0.141 0.000 0.998 64 E CA 1.570 58.062 56.400 0.153 0.000 0.818 64 E CB -0.112 29.648 29.700 0.100 0.000 0.741 64 E HN 0.507 nan 8.360 nan 0.000 0.477 65 N N -0.798 117.975 118.700 0.121 0.000 2.547 65 N HA 0.090 4.830 4.740 -0.000 0.000 0.285 65 N C -1.223 174.342 175.510 0.090 0.000 1.600 65 N CA 0.012 53.129 53.050 0.110 0.000 0.872 65 N CB 0.973 39.525 38.487 0.109 0.000 1.412 65 N HN 0.056 nan 8.380 nan 0.000 0.489 66 S N -0.765 114.995 115.700 0.101 0.000 2.636 66 S HA 0.732 5.202 4.470 -0.000 0.000 0.268 66 S C -1.704 172.966 174.600 0.116 0.000 1.159 66 S CA -0.859 57.384 58.200 0.072 0.000 0.815 66 S CB 1.266 64.491 63.200 0.041 0.000 1.130 66 S HN 0.109 nan 8.310 nan 0.000 0.471 67 I N 0.689 121.318 120.570 0.097 0.000 2.692 67 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 67 I C -1.296 174.893 176.117 0.120 0.000 1.200 67 I CA -0.298 61.084 61.300 0.137 0.000 1.036 67 I CB 2.758 40.827 38.000 0.115 0.000 1.258 67 I HN 0.825 nan 8.210 nan 0.000 0.421 68 T N 5.171 119.795 114.554 0.118 0.000 2.841 68 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 68 T C -0.772 173.962 174.700 0.057 0.000 0.991 68 T CA -0.473 61.683 62.100 0.093 0.000 0.966 68 T CB 1.898 70.800 68.868 0.057 0.000 0.962 68 T HN 0.152 nan 8.240 nan 0.000 0.438 69 V N 4.473 124.420 119.914 0.055 0.000 2.349 69 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 69 V C 0.372 176.378 176.094 -0.146 0.000 1.014 69 V CA -0.910 61.302 62.300 -0.145 0.000 0.826 69 V CB 0.669 32.271 31.823 -0.369 0.000 1.009 69 V HN 1.110 nan 8.190 nan 0.000 0.431 70 N N 4.170 122.774 118.700 -0.159 0.000 2.740 70 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 70 N C 1.164 176.683 175.510 0.015 0.000 1.062 70 N CA 0.480 53.475 53.050 -0.090 0.000 0.704 70 N CB -0.773 37.647 38.487 -0.112 0.000 0.968 70 N HN 1.317 nan 8.380 nan 0.000 0.547 71 G N -0.499 108.314 108.800 0.021 0.000 2.284 71 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.247 71 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.247 71 G C 0.029 174.981 174.900 0.086 0.000 1.012 71 G CA 0.720 45.846 45.100 0.044 0.000 0.618 71 G HN 0.426 nan 8.290 nan 0.000 0.521 72 K N 1.992 122.488 120.400 0.159 0.000 2.284 72 K HA 0.470 4.790 4.320 -0.000 0.000 0.287 72 K C -0.319 176.397 176.600 0.194 0.000 1.081 72 K CA -0.008 56.407 56.287 0.213 0.000 0.910 72 K CB 1.013 33.737 32.500 0.373 0.000 1.088 72 K HN 0.146 nan 8.250 nan 0.000 0.478 73 T N 4.148 118.771 114.554 0.115 0.000 2.799 73 T HA 0.381 4.731 4.350 -0.000 0.000 0.286 73 T C 0.001 174.733 174.700 0.053 0.000 0.973 73 T CA -0.432 61.715 62.100 0.078 0.000 1.035 73 T CB 0.553 69.439 68.868 0.032 0.000 0.932 73 T HN 0.354 nan 8.240 nan 0.000 0.469 74 M N 3.090 122.721 119.600 0.052 0.000 2.190 74 M HA 0.369 4.849 4.480 -0.000 0.000 0.312 74 M C -0.148 176.130 176.300 -0.037 0.000 0.990 74 M CA -0.797 54.506 55.300 0.004 0.000 0.927 74 M CB 1.941 34.572 32.600 0.052 0.000 1.571 74 M HN 0.307 nan 8.290 nan 0.000 0.427 75 K N 2.944 123.270 120.400 -0.124 0.000 2.448 75 K HA 0.342 4.662 4.320 -0.000 0.000 0.278 75 K C -0.630 175.977 176.600 0.012 0.000 1.009 75 K CA 0.038 56.246 56.287 -0.131 0.000 0.995 75 K CB 0.885 33.102 32.500 -0.472 0.000 0.917 75 K HN 0.506 nan 8.250 nan 0.000 0.481 76 I N 3.341 123.954 120.570 0.071 0.000 2.377 76 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 76 I C -0.219 176.007 176.117 0.183 0.000 0.987 76 I CA -0.571 60.789 61.300 0.101 0.000 1.185 76 I CB 1.464 39.503 38.000 0.065 0.000 1.341 76 I HN 0.339 nan 8.210 nan 0.000 0.455 77 V N 7.084 127.122 119.914 0.206 0.000 3.078 77 V HA 0.645 4.764 4.120 -0.000 0.000 0.311 77 V C -1.097 175.072 176.094 0.125 0.000 1.138 77 V CA -0.466 61.946 62.300 0.188 0.000 1.007 77 V CB 2.322 34.276 31.823 0.219 0.000 1.045 77 V HN 0.961 nan 8.190 nan 0.000 0.432 78 C N 2.396 121.744 119.300 0.079 0.000 2.801 78 C HA 0.766 5.226 4.460 -0.000 0.000 0.296 78 C C -1.069 173.942 174.990 0.034 0.000 1.054 78 C CA -0.728 58.333 59.018 0.071 0.000 1.442 78 C CB -0.447 27.336 27.740 0.071 0.000 1.860 78 C HN 0.849 nan 8.230 nan 0.000 0.459 79 D N 2.077 122.491 120.400 0.024 0.000 2.686 79 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 79 D C 0.865 177.180 176.300 0.025 0.000 1.260 79 D CA -0.329 53.662 54.000 -0.015 0.000 0.910 79 D CB 1.601 42.337 40.800 -0.106 0.000 1.323 79 D HN 0.503 nan 8.370 nan 0.000 0.561 80 R N 1.800 122.325 120.500 0.042 0.000 2.189 80 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 80 R C 0.493 176.862 176.300 0.115 0.000 1.092 80 R CA 0.485 56.643 56.100 0.096 0.000 0.989 80 R CB -0.207 30.137 30.300 0.075 0.000 0.876 80 R HN 0.431 nan 8.270 nan 0.000 0.457 81 N N 0.887 119.588 118.700 0.002 0.000 2.469 81 N HA 0.121 4.861 4.740 -0.000 0.000 0.253 81 N C -2.093 173.275 175.510 -0.237 0.000 0.970 81 N CA -1.797 51.205 53.050 -0.080 0.000 0.940 81 N CB 1.710 40.148 38.487 -0.082 0.000 1.128 81 N HN -0.233 nan 8.380 nan 0.000 0.503 82 P HA -0.165 nan 4.420 nan 0.000 0.219 82 P C 1.254 178.261 177.300 -0.488 0.000 1.146 82 P CA 0.569 63.305 63.100 -0.607 0.000 0.808 82 P CB 0.289 31.271 31.700 -1.197 0.000 0.779 83 L N -0.619 120.382 121.223 -0.369 0.000 2.127 83 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 83 L C 1.533 178.236 176.870 -0.278 0.000 1.089 83 L CA 1.886 56.561 54.840 -0.274 0.000 0.757 83 L CB -2.078 39.865 42.059 -0.193 0.000 0.899 83 L HN 0.137 nan 8.230 nan 0.000 0.434 84 N N -1.049 117.479 118.700 -0.288 0.000 2.463 84 N HA 0.030 4.769 4.740 -0.000 0.000 0.181 84 N C 0.364 175.621 175.510 -0.421 0.000 1.078 84 N CA -0.263 52.615 53.050 -0.286 0.000 0.902 84 N CB 0.176 38.533 38.487 -0.216 0.000 0.970 84 N HN 0.226 nan 8.380 nan 0.000 0.451 85 L N 2.462 123.325 121.223 -0.599 0.000 2.453 85 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 85 L C -1.511 174.760 176.870 -0.998 0.000 1.182 85 L CA -1.251 52.984 54.840 -1.008 0.000 0.858 85 L CB 0.325 41.422 42.059 -1.604 0.000 1.120 85 L HN -0.068 nan 8.230 nan 0.000 0.474 86 P HA -0.044 nan 4.420 nan 0.000 0.246 86 P C 0.575 177.639 177.300 -0.393 0.000 1.686 86 P CA 0.172 62.773 63.100 -0.832 0.000 0.867 86 P CB -0.206 30.692 31.700 -1.337 0.000 1.733 87 W N 0.479 121.659 121.300 -0.200 0.000 2.381 87 W HA -0.071 4.589 4.660 -0.000 0.000 0.301 87 W C 2.398 178.910 176.519 -0.012 0.000 1.205 87 W CA -0.090 57.235 57.345 -0.034 0.000 1.285 87 W CB -0.437 29.032 29.460 0.015 0.000 1.133 87 W HN 0.043 nan 8.180 nan 0.000 0.521 88 K N 1.460 121.967 120.400 0.178 0.000 2.026 88 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 88 K C 1.852 178.509 176.600 0.094 0.000 1.048 88 K CA 1.899 58.249 56.287 0.105 0.000 0.929 88 K CB -0.483 32.039 32.500 0.036 0.000 0.713 88 K HN 0.177 nan 8.250 nan 0.000 0.439 89 E N -0.762 119.446 120.200 0.013 0.000 2.058 89 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 89 E C 1.071 177.820 176.600 0.249 0.000 0.997 89 E CA 1.225 57.637 56.400 0.020 0.000 0.801 89 E CB -0.035 29.545 29.700 -0.200 0.000 0.746 89 E HN 0.372 nan 8.360 nan 0.000 0.450 90 W N 1.156 122.541 121.300 0.143 0.000 3.388 90 W HA 0.161 4.820 4.660 -0.000 0.000 0.324 90 W C 0.110 176.685 176.519 0.094 0.000 1.250 90 W CA 0.181 57.606 57.345 0.132 0.000 1.809 90 W CB -0.556 29.023 29.460 0.197 0.000 1.083 90 W HN 0.136 nan 8.180 nan 0.000 0.685 91 D N 0.785 121.357 120.400 0.286 0.000 2.697 91 D HA -0.206 4.434 4.640 -0.000 0.000 0.238 91 D C -0.270 176.102 176.300 0.121 0.000 1.152 91 D CA 0.451 54.550 54.000 0.166 0.000 0.666 91 D CB -1.003 39.872 40.800 0.125 0.000 1.037 91 D HN -0.114 nan 8.370 nan 0.000 0.423 92 I N 1.415 122.061 120.570 0.127 0.000 2.416 92 I HA 0.110 4.280 4.170 -0.000 0.000 0.288 92 I C 1.630 177.711 176.117 -0.060 0.000 1.051 92 I CA -0.119 61.160 61.300 -0.035 0.000 1.375 92 I CB 1.122 38.983 38.000 -0.232 0.000 1.407 92 I HN 0.106 nan 8.210 nan 0.000 0.516 93 D N 4.379 124.727 120.400 -0.086 0.000 2.232 93 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 93 D C 0.395 176.640 176.300 -0.093 0.000 0.982 93 D CA 1.062 55.031 54.000 -0.053 0.000 0.892 93 D CB 0.465 41.242 40.800 -0.038 0.000 1.040 93 D HN 0.230 nan 8.370 nan 0.000 0.463 94 L N 0.875 122.005 121.223 -0.157 0.000 2.346 94 L HA 0.431 4.771 4.340 -0.000 0.000 0.274 94 L C -1.049 175.628 176.870 -0.321 0.000 1.007 94 L CA -0.843 53.885 54.840 -0.187 0.000 0.818 94 L CB 2.118 44.088 42.059 -0.148 0.000 1.284 94 L HN -0.170 nan 8.230 nan 0.000 0.424 95 V N 5.556 125.268 119.914 -0.336 0.000 2.483 95 V HA 0.543 4.663 4.120 -0.000 0.000 0.297 95 V C -0.726 175.144 176.094 -0.372 0.000 1.027 95 V CA -0.546 61.480 62.300 -0.458 0.000 0.855 95 V CB 1.599 33.036 31.823 -0.642 0.000 0.995 95 V HN 0.665 nan 8.190 nan 0.000 0.424 96 I N 5.392 125.719 120.570 -0.406 0.000 2.421 96 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 96 I C 0.437 176.396 176.117 -0.263 0.000 1.089 96 I CA 0.349 61.405 61.300 -0.407 0.000 1.354 96 I CB 0.824 38.389 38.000 -0.725 0.000 1.413 96 I HN 0.821 nan 8.210 nan 0.000 0.513 97 E N 5.025 125.131 120.200 -0.158 0.000 1.936 97 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 97 E C -0.114 176.509 176.600 0.039 0.000 1.076 97 E CA -0.117 56.269 56.400 -0.024 0.000 0.870 97 E CB 0.227 29.962 29.700 0.057 0.000 1.093 97 E HN 0.464 nan 8.360 nan 0.000 0.411 98 S N 1.500 117.230 115.700 0.051 0.000 2.525 98 S HA 0.066 4.536 4.470 -0.000 0.000 0.242 98 S C 0.939 175.600 174.600 0.102 0.000 1.164 98 S CA -0.028 58.215 58.200 0.073 0.000 1.154 98 S CB 0.036 63.269 63.200 0.055 0.000 0.875 98 S HN 0.443 nan 8.310 nan 0.000 0.482 99 T N -2.870 111.758 114.554 0.124 0.000 3.037 99 T HA 0.438 4.788 4.350 -0.000 0.000 0.252 99 T C 1.777 176.492 174.700 0.024 0.000 1.073 99 T CA 0.786 62.946 62.100 0.101 0.000 1.091 99 T CB -0.414 68.542 68.868 0.147 0.000 0.935 99 T HN 1.262 nan 8.240 nan 0.000 0.488 100 G N 0.402 109.215 108.800 0.022 0.000 2.179 100 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 100 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 100 G C 0.835 175.679 174.900 -0.093 0.000 0.977 100 G CA 0.529 45.619 45.100 -0.016 0.000 0.641 100 G HN 1.031 nan 8.290 nan 0.000 0.533 101 V N -0.906 118.882 119.914 -0.211 0.000 3.621 101 V HA 0.601 4.721 4.120 -0.000 0.000 0.263 101 V C 0.675 176.416 176.094 -0.590 0.000 1.272 101 V CA 0.769 62.789 62.300 -0.466 0.000 1.080 101 V CB -0.037 31.356 31.823 -0.717 0.000 0.816 101 V HN 0.352 nan 8.190 nan 0.000 0.451 102 F N 0.990 120.985 119.950 0.074 0.000 2.532 102 F HA 0.363 4.890 4.527 -0.000 0.000 0.313 102 F C 1.063 176.911 175.800 0.080 0.000 1.301 102 F CA -0.074 57.975 58.000 0.082 0.000 1.154 102 F CB 1.164 40.240 39.000 0.128 0.000 1.335 102 F HN 0.077 nan 8.300 nan 0.000 0.542 103 V N -2.368 117.633 119.914 0.144 0.000 3.649 103 V HA 0.115 4.235 4.120 -0.000 0.000 0.275 103 V C 0.857 177.012 176.094 0.102 0.000 1.281 103 V CA 0.301 62.667 62.300 0.109 0.000 1.143 103 V CB -0.952 30.904 31.823 0.054 0.000 0.892 103 V HN 0.441 nan 8.190 nan 0.000 0.441 104 T N -3.080 111.546 114.554 0.120 0.000 2.927 104 T HA 0.766 5.116 4.350 -0.000 0.000 0.281 104 T C 1.346 176.116 174.700 0.117 0.000 0.998 104 T CA 0.091 62.251 62.100 0.099 0.000 1.019 104 T CB 1.850 70.771 68.868 0.088 0.000 1.061 104 T HN 0.413 nan 8.240 nan 0.000 0.518 105 A N 0.296 123.177 122.820 0.102 0.000 1.908 105 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 105 A C 2.270 179.912 177.584 0.097 0.000 1.181 105 A CA 1.775 53.878 52.037 0.109 0.000 0.627 105 A CB -1.070 17.996 19.000 0.110 0.000 0.818 105 A HN 1.015 nan 8.150 nan 0.000 0.445 106 E N -0.705 119.543 120.200 0.081 0.000 2.031 106 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 106 E C 2.184 178.826 176.600 0.069 0.000 0.994 106 E CA 1.068 57.506 56.400 0.063 0.000 0.800 106 E CB -0.397 29.335 29.700 0.053 0.000 0.752 106 E HN 0.529 nan 8.360 nan 0.000 0.447 107 G N 0.788 109.659 108.800 0.119 0.000 2.446 107 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 107 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 107 G C 1.654 176.615 174.900 0.102 0.000 1.168 107 G CA 1.113 46.319 45.100 0.176 0.000 0.771 107 G HN 0.408 nan 8.290 nan 0.000 0.551 108 A N 0.559 123.486 122.820 0.178 0.000 2.019 108 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 108 A C 2.629 180.295 177.584 0.137 0.000 1.164 108 A CA 2.080 54.241 52.037 0.205 0.000 0.644 108 A CB -0.463 18.660 19.000 0.205 0.000 0.805 108 A HN 0.299 nan 8.150 nan 0.000 0.449 109 S N -0.227 115.518 115.700 0.075 0.000 2.419 109 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 109 S C 1.773 176.368 174.600 -0.009 0.000 1.016 109 S CA 1.381 59.611 58.200 0.050 0.000 0.974 109 S CB -0.208 63.013 63.200 0.035 0.000 0.786 109 S HN 0.660 nan 8.310 nan 0.000 0.492 110 K N 0.502 120.831 120.400 -0.118 0.000 2.173 110 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 110 K C 1.815 178.283 176.600 -0.220 0.000 1.046 110 K CA 1.314 57.459 56.287 -0.236 0.000 0.929 110 K CB -0.273 31.963 32.500 -0.441 0.000 0.720 110 K HN 0.482 nan 8.250 nan 0.000 0.453 111 H N 0.364 119.419 119.070 -0.026 0.000 2.389 111 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 111 H C 2.180 177.613 175.328 0.176 0.000 1.081 111 H CA 1.211 57.350 56.048 0.152 0.000 1.345 111 H CB -0.051 29.818 29.762 0.179 0.000 1.393 111 H HN 0.178 nan 8.280 nan 0.000 0.520 112 I N 0.627 121.312 120.570 0.192 0.000 2.353 112 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 112 I C 2.689 178.854 176.117 0.080 0.000 1.119 112 I CA 0.955 62.331 61.300 0.126 0.000 1.417 112 I CB -0.238 37.811 38.000 0.082 0.000 1.078 112 I HN 0.185 nan 8.210 nan 0.000 0.421 113 Q N 1.202 121.023 119.800 0.034 0.000 2.291 113 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 113 Q C 2.017 178.006 176.000 -0.018 0.000 0.976 113 Q CA 1.487 57.286 55.803 -0.007 0.000 0.875 113 Q CB 0.036 28.749 28.738 -0.041 0.000 0.927 113 Q HN 0.547 nan 8.270 nan 0.000 0.450 114 A N -1.101 121.716 122.820 -0.004 0.000 2.238 114 A HA 0.358 4.678 4.320 -0.000 0.000 0.210 114 A C 1.405 179.021 177.584 0.052 0.000 1.179 114 A CA 0.783 52.791 52.037 -0.049 0.000 0.827 114 A CB 0.234 19.124 19.000 -0.183 0.000 0.856 114 A HN 0.555 nan 8.150 nan 0.000 0.488 115 G N -2.351 106.534 108.800 0.142 0.000 2.485 115 G HA2 0.262 4.221 3.960 -0.000 0.000 0.181 115 G HA3 0.262 4.221 3.960 -0.000 0.000 0.181 115 G C 0.440 175.460 174.900 0.199 0.000 0.999 115 G CA 0.035 45.235 45.100 0.167 0.000 0.721 115 G HN 1.235 nan 8.290 nan 0.000 0.486 116 A N 0.228 123.196 122.820 0.246 0.000 2.313 116 A HA 0.758 5.078 4.320 -0.000 0.000 0.261 116 A C 1.086 178.714 177.584 0.074 0.000 1.090 116 A CA 0.924 53.026 52.037 0.109 0.000 0.807 116 A CB 0.534 19.563 19.000 0.048 0.000 1.055 116 A HN 0.274 nan 8.150 nan 0.000 0.492 117 K N -0.556 119.865 120.400 0.036 0.000 2.335 117 K HA 0.180 4.500 4.320 -0.000 0.000 0.195 117 K C 0.235 176.859 176.600 0.040 0.000 1.058 117 K CA 0.714 57.027 56.287 0.043 0.000 0.988 117 K CB 0.367 32.901 32.500 0.056 0.000 0.880 117 K HN 0.595 nan 8.250 nan 0.000 0.513 118 K N 0.483 120.900 120.400 0.027 0.000 2.546 118 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 118 K C -2.099 174.496 176.600 -0.008 0.000 0.937 118 K CA -0.742 55.568 56.287 0.037 0.000 0.833 118 K CB 2.638 35.184 32.500 0.077 0.000 1.378 118 K HN -0.132 nan 8.250 nan 0.000 0.432 119 V N 4.154 124.079 119.914 0.018 0.000 2.686 119 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 119 V C -1.992 174.100 176.094 -0.003 0.000 1.065 119 V CA -0.856 61.424 62.300 -0.034 0.000 0.894 119 V CB 1.616 33.438 31.823 -0.003 0.000 1.004 119 V HN 0.679 nan 8.190 nan 0.000 0.424 120 L N 7.817 129.003 121.223 -0.062 0.000 2.262 120 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 120 L C -0.374 176.476 176.870 -0.034 0.000 1.035 120 L CA -0.134 54.681 54.840 -0.041 0.000 0.820 120 L CB 0.751 42.751 42.059 -0.097 0.000 1.204 120 L HN 0.675 nan 8.230 nan 0.000 0.424 121 I N 4.538 125.126 120.570 0.029 0.000 2.452 121 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 121 I C 0.838 177.002 176.117 0.079 0.000 1.079 121 I CA -0.085 61.251 61.300 0.060 0.000 1.387 121 I CB 1.049 39.101 38.000 0.086 0.000 1.404 121 I HN 0.735 nan 8.210 nan 0.000 0.522 122 T N 3.213 117.825 114.554 0.098 0.000 3.467 122 T HA 0.644 4.994 4.350 -0.000 0.000 0.232 122 T C 0.012 174.865 174.700 0.255 0.000 0.876 122 T CA -0.403 61.831 62.100 0.223 0.000 0.939 122 T CB -0.320 68.686 68.868 0.231 0.000 1.165 122 T HN 0.739 nan 8.240 nan 0.000 0.615 123 A N 1.174 124.103 122.820 0.182 0.000 2.515 123 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 123 A C -3.248 174.383 177.584 0.079 0.000 1.065 123 A CA -1.663 50.429 52.037 0.092 0.000 0.641 123 A CB 0.231 19.254 19.000 0.039 0.000 1.306 123 A HN 0.242 nan 8.150 nan 0.000 0.441 124 P HA 0.320 nan 4.420 nan 0.000 0.268 124 P C 0.269 177.583 177.300 0.024 0.000 1.204 124 P CA 0.614 63.729 63.100 0.025 0.000 0.768 124 P CB 0.627 32.329 31.700 0.004 0.000 0.842 125 G N 3.520 112.328 108.800 0.014 0.000 2.356 125 G HA2 0.099 4.059 3.960 -0.000 0.000 0.273 125 G HA3 0.099 4.059 3.960 -0.000 0.000 0.273 125 G C -0.142 174.768 174.900 0.017 0.000 1.213 125 G CA -0.255 44.857 45.100 0.021 0.000 0.955 125 G HN 0.224 nan 8.290 nan 0.000 0.454 126 K N 1.610 122.027 120.400 0.029 0.000 2.322 126 K HA 0.536 4.856 4.320 -0.000 0.000 0.283 126 K C 0.745 177.363 176.600 0.029 0.000 1.042 126 K CA 0.847 57.148 56.287 0.023 0.000 0.958 126 K CB 0.901 33.415 32.500 0.024 0.000 0.984 126 K HN 1.234 nan 8.250 nan 0.000 0.473 127 A N 2.824 125.657 122.820 0.022 0.000 6.581 127 A HA -0.161 4.159 4.320 -0.000 0.000 0.228 127 A C -0.178 177.426 177.584 0.033 0.000 2.346 127 A CA 0.143 52.196 52.037 0.027 0.000 0.681 127 A CB -0.785 18.236 19.000 0.034 0.000 0.930 127 A HN 0.669 nan 8.150 nan 0.000 0.360 128 E N -0.115 120.109 120.200 0.041 0.000 2.342 128 E HA 0.455 4.805 4.350 -0.000 0.000 0.257 128 E C 1.211 177.867 176.600 0.094 0.000 1.150 128 E CA 0.790 57.226 56.400 0.059 0.000 0.926 128 E CB 0.766 30.498 29.700 0.053 0.000 1.074 128 E HN 2.447 nan 8.360 nan 0.000 0.449 129 G N -0.115 108.778 108.800 0.156 0.000 2.141 129 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 129 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 129 G C -0.116 174.990 174.900 0.342 0.000 0.982 129 G CA 0.208 45.457 45.100 0.248 0.000 0.662 129 G HN 0.271 nan 8.290 nan 0.000 0.527 130 V N 0.587 120.600 119.914 0.164 0.000 2.459 130 V HA 0.758 4.878 4.120 -0.000 0.000 0.295 130 V C 0.962 176.746 176.094 -0.518 0.000 1.029 130 V CA -0.207 62.092 62.300 -0.002 0.000 0.874 130 V CB 1.765 33.583 31.823 -0.009 0.000 0.985 130 V HN 0.767 nan 8.190 nan 0.000 0.438 131 G N 2.448 110.648 108.800 -1.000 0.000 2.351 131 G HA2 0.462 4.421 3.960 -0.000 0.000 0.287 131 G HA3 0.462 4.421 3.960 -0.000 0.000 0.287 131 G C -0.066 174.411 174.900 -0.706 0.000 1.159 131 G CA -0.080 44.063 45.100 -1.596 0.000 0.929 131 G HN 0.610 nan 8.290 nan 0.000 0.435 132 T N 2.569 116.645 114.554 -0.797 0.000 2.749 132 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 132 T C -1.050 173.255 174.700 -0.658 0.000 0.970 132 T CA 0.113 61.925 62.100 -0.480 0.000 0.980 132 T CB 0.504 69.202 68.868 -0.282 0.000 0.924 132 T HN 0.401 nan 8.240 nan 0.000 0.456 133 Y N 0.974 121.244 120.300 -0.050 0.000 2.442 133 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 133 Y C -0.323 175.560 175.900 -0.029 0.000 0.976 133 Y CA -1.301 56.787 58.100 -0.020 0.000 1.040 133 Y CB 1.564 40.030 38.460 0.011 0.000 1.228 133 Y HN 0.268 nan 8.280 nan 0.000 0.451 134 V N 5.176 125.157 119.914 0.111 0.000 2.326 134 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 134 V C -0.135 175.988 176.094 0.050 0.000 1.015 134 V CA -0.880 61.454 62.300 0.056 0.000 0.823 134 V CB 0.737 32.577 31.823 0.027 0.000 1.009 134 V HN 0.577 nan 8.190 nan 0.000 0.436 135 I N 4.563 125.146 120.570 0.020 0.000 2.906 135 I HA 0.085 4.255 4.170 -0.000 0.000 0.301 135 I C 1.541 177.665 176.117 0.011 0.000 1.221 135 I CA 1.796 63.097 61.300 0.002 0.000 1.435 135 I CB -0.579 37.401 38.000 -0.033 0.000 1.345 135 I HN 0.974 nan 8.210 nan 0.000 0.558 136 G N 4.271 113.081 108.800 0.018 0.000 2.195 136 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 136 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 136 G C 0.607 175.523 174.900 0.027 0.000 0.984 136 G CA 0.254 45.365 45.100 0.020 0.000 0.633 136 G HN 0.458 nan 8.290 nan 0.000 0.525 137 V N 0.631 120.566 119.914 0.036 0.000 2.950 137 V HA 0.232 4.352 4.120 -0.000 0.000 0.231 137 V C 1.527 177.652 176.094 0.052 0.000 1.205 137 V CA 1.676 63.998 62.300 0.037 0.000 1.239 137 V CB 0.297 32.135 31.823 0.026 0.000 1.050 137 V HN 0.643 nan 8.190 nan 0.000 0.498 138 N N -0.103 118.644 118.700 0.078 0.000 2.240 138 N HA -0.028 4.712 4.740 -0.000 0.000 0.240 138 N C 0.643 176.277 175.510 0.206 0.000 1.277 138 N CA 0.540 53.657 53.050 0.112 0.000 0.873 138 N CB -0.271 38.262 38.487 0.076 0.000 1.222 138 N HN 0.511 nan 8.380 nan 0.000 0.507 139 D N 0.621 121.119 120.400 0.163 0.000 2.309 139 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 139 D C 1.207 177.595 176.300 0.146 0.000 0.968 139 D CA 0.938 55.030 54.000 0.154 0.000 0.882 139 D CB -0.346 40.479 40.800 0.041 0.000 0.918 139 D HN 0.343 nan 8.370 nan 0.000 0.503 140 S N 0.108 115.883 115.700 0.125 0.000 2.481 140 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 140 S C 1.508 176.190 174.600 0.138 0.000 0.996 140 S CA 0.246 58.509 58.200 0.106 0.000 0.942 140 S CB -0.289 62.955 63.200 0.074 0.000 0.768 140 S HN 0.300 nan 8.310 nan 0.000 0.520 141 E N -0.078 120.239 120.200 0.195 0.000 2.479 141 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 141 E C -0.483 176.293 176.600 0.292 0.000 1.049 141 E CA -0.383 56.144 56.400 0.211 0.000 0.870 141 E CB 0.039 29.856 29.700 0.195 0.000 0.944 141 E HN 0.691 nan 8.360 nan 0.000 0.492 142 Y N 2.235 122.627 120.300 0.153 0.000 2.569 142 Y HA 0.072 4.622 4.550 -0.000 0.000 0.332 142 Y C -0.216 175.700 175.900 0.026 0.000 1.120 142 Y CA 0.085 58.175 58.100 -0.018 0.000 1.416 142 Y CB 0.283 38.514 38.460 -0.383 0.000 1.210 142 Y HN -0.227 nan 8.280 nan 0.000 0.528 143 R N 5.133 125.296 120.500 -0.562 0.000 2.561 143 R HA 0.139 4.478 4.340 -0.000 0.000 0.297 143 R C 0.976 176.929 176.300 -0.579 0.000 0.969 143 R CA -0.756 55.121 56.100 -0.372 0.000 0.879 143 R CB 1.076 31.303 30.300 -0.121 0.000 1.178 143 R HN 0.906 nan 8.270 nan 0.000 0.445 144 H N 2.408 121.226 119.070 -0.419 0.000 2.265 144 H HA -0.205 4.351 4.556 -0.000 0.000 0.293 144 H C 0.528 175.756 175.328 -0.166 0.000 1.089 144 H CA 2.469 58.368 56.048 -0.249 0.000 1.244 144 H CB 0.650 30.376 29.762 -0.060 0.000 1.355 144 H HN 0.574 nan 8.280 nan 0.000 0.485 145 E N 0.641 120.725 120.200 -0.193 0.000 2.472 145 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 145 E C 1.424 177.906 176.600 -0.197 0.000 1.046 145 E CA 0.809 57.071 56.400 -0.231 0.000 0.871 145 E CB -0.103 29.511 29.700 -0.142 0.000 0.806 145 E HN 0.535 nan 8.360 nan 0.000 0.533 146 D N 0.067 120.374 120.400 -0.154 0.000 2.078 146 D HA -0.067 4.573 4.640 -0.000 0.000 0.193 146 D C -0.163 175.904 176.300 -0.389 0.000 0.990 146 D CA 1.114 55.007 54.000 -0.179 0.000 0.827 146 D CB 0.041 40.913 40.800 0.120 0.000 0.975 146 D HN 0.163 nan 8.370 nan 0.000 0.451 147 F N -1.335 118.598 119.950 -0.029 0.000 2.547 147 F HA 0.509 5.036 4.527 -0.000 0.000 0.316 147 F C 0.811 176.617 175.800 0.011 0.000 1.121 147 F CA -0.943 57.070 58.000 0.021 0.000 0.911 147 F CB 2.038 41.101 39.000 0.106 0.000 1.179 147 F HN -0.194 nan 8.300 nan 0.000 0.443 148 A N 1.863 124.771 122.820 0.145 0.000 2.072 148 A HA 0.265 4.585 4.320 -0.000 0.000 0.216 148 A C 0.325 178.000 177.584 0.152 0.000 1.156 148 A CA 0.652 52.744 52.037 0.091 0.000 0.701 148 A CB -0.029 18.995 19.000 0.040 0.000 0.816 148 A HN 0.404 nan 8.150 nan 0.000 0.458 149 V N 2.325 122.373 119.914 0.222 0.000 2.350 149 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 149 V C -0.276 175.944 176.094 0.210 0.000 1.014 149 V CA -0.458 61.958 62.300 0.194 0.000 0.831 149 V CB 0.859 32.784 31.823 0.171 0.000 1.000 149 V HN 0.450 nan 8.190 nan 0.000 0.433 150 I N 1.917 122.590 120.570 0.170 0.000 2.910 150 I HA 0.931 5.101 4.170 -0.000 0.000 0.310 150 I C -0.222 175.956 176.117 0.101 0.000 1.043 150 I CA -0.469 60.931 61.300 0.166 0.000 1.053 150 I CB 2.359 40.535 38.000 0.294 0.000 1.242 150 I HN 0.512 nan 8.210 nan 0.000 0.452 151 S N 1.824 117.574 115.700 0.084 0.000 2.570 151 S HA 0.398 4.868 4.470 -0.000 0.000 0.286 151 S C -0.263 174.389 174.600 0.086 0.000 1.099 151 S CA -0.745 57.493 58.200 0.064 0.000 0.913 151 S CB 1.749 64.962 63.200 0.022 0.000 1.085 151 S HN 0.864 nan 8.310 nan 0.000 0.480 152 N N 1.699 120.454 118.700 0.093 0.000 2.230 152 N HA 0.481 5.221 4.740 -0.000 0.000 0.202 152 N C 0.281 175.882 175.510 0.152 0.000 1.119 152 N CA 0.528 53.624 53.050 0.076 0.000 0.851 152 N CB 0.260 38.720 38.487 -0.046 0.000 0.990 152 N HN 0.999 nan 8.380 nan 0.000 0.497 153 A N -0.237 122.667 122.820 0.140 0.000 6.495 153 A HA -0.189 4.131 4.320 -0.000 0.000 0.228 153 A C 0.246 177.952 177.584 0.202 0.000 2.309 153 A CA 0.321 52.430 52.037 0.120 0.000 0.692 153 A CB -1.799 17.248 19.000 0.077 0.000 0.890 153 A HN 0.481 nan 8.150 nan 0.000 0.359 154 S N -1.069 114.689 115.700 0.096 0.000 2.669 154 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 154 S C 1.599 176.219 174.600 0.034 0.000 1.225 154 S CA 0.059 58.258 58.200 -0.002 0.000 0.991 154 S CB 0.715 63.893 63.200 -0.037 0.000 0.987 154 S HN 2.299 nan 8.310 nan 0.000 0.552 155 C N 0.184 119.397 119.300 -0.146 0.000 2.413 155 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 155 C C 2.628 177.689 174.990 0.118 0.000 1.236 155 C CA 1.163 60.241 59.018 0.100 0.000 1.735 155 C CB -2.389 25.454 27.740 0.172 0.000 2.031 155 C HN 0.921 nan 8.230 nan 0.000 0.474 156 T N 1.206 115.819 114.554 0.098 0.000 2.746 156 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 156 T C 1.830 176.434 174.700 -0.160 0.000 1.039 156 T CA 2.329 64.364 62.100 -0.108 0.000 1.142 156 T CB -0.733 68.162 68.868 0.045 0.000 0.866 156 T HN 0.688 nan 8.240 nan 0.000 0.444 157 T N 2.030 116.553 114.554 -0.052 0.000 2.833 157 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 157 T C 1.897 176.574 174.700 -0.039 0.000 1.054 157 T CA 1.168 63.244 62.100 -0.039 0.000 1.135 157 T CB -0.405 68.462 68.868 -0.003 0.000 0.869 157 T HN 0.398 nan 8.240 nan 0.000 0.466 158 N N -0.140 118.558 118.700 -0.003 0.000 2.396 158 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 158 N C 1.906 177.375 175.510 -0.069 0.000 1.028 158 N CA 0.503 53.559 53.050 0.010 0.000 0.893 158 N CB -0.233 38.319 38.487 0.108 0.000 0.967 158 N HN 0.399 nan 8.380 nan 0.000 0.440 159 C N -0.457 118.713 119.300 -0.218 0.000 2.544 159 C HA 0.181 4.641 4.460 -0.000 0.000 0.280 159 C C 2.380 177.255 174.990 -0.191 0.000 1.295 159 C CA 0.042 58.877 59.018 -0.305 0.000 1.702 159 C CB -1.079 26.159 27.740 -0.837 0.000 2.090 159 C HN 0.387 nan 8.230 nan 0.000 0.493 160 L N 2.398 123.504 121.223 -0.195 0.000 1.970 160 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 160 L C 2.775 179.608 176.870 -0.062 0.000 1.071 160 L CA 2.728 57.500 54.840 -0.113 0.000 0.751 160 L CB -1.362 40.636 42.059 -0.102 0.000 0.889 160 L HN 0.434 nan 8.230 nan 0.000 0.432 161 A N -0.256 122.533 122.820 -0.052 0.000 1.892 161 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 161 A C 0.126 177.704 177.584 -0.010 0.000 1.188 161 A CA 2.281 54.301 52.037 -0.027 0.000 0.631 161 A CB -2.128 16.859 19.000 -0.021 0.000 0.822 161 A HN 0.446 nan 8.150 nan 0.000 0.447 162 P HA -0.098 nan 4.420 nan 0.000 0.215 162 P C 1.625 178.937 177.300 0.021 0.000 1.153 162 P CA 1.414 64.520 63.100 0.010 0.000 0.853 162 P CB -0.114 31.592 31.700 0.010 0.000 0.788 163 V N 0.161 120.083 119.914 0.013 0.000 2.307 163 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 163 V C 2.482 178.604 176.094 0.047 0.000 1.045 163 V CA 2.191 64.510 62.300 0.032 0.000 1.024 163 V CB -1.801 30.030 31.823 0.014 0.000 0.651 163 V HN 0.089 nan 8.190 nan 0.000 0.449 164 A N 0.117 122.953 122.820 0.027 0.000 1.883 164 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 164 A C 2.334 179.961 177.584 0.072 0.000 1.186 164 A CA 2.473 54.532 52.037 0.038 0.000 0.624 164 A CB -0.558 18.440 19.000 -0.003 0.000 0.822 164 A HN 0.556 nan 8.150 nan 0.000 0.444 165 K N -0.403 120.029 120.400 0.053 0.000 2.032 165 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 165 K C 1.793 178.441 176.600 0.080 0.000 1.048 165 K CA 1.859 58.190 56.287 0.073 0.000 0.927 165 K CB -0.337 32.189 32.500 0.045 0.000 0.712 165 K HN 0.216 nan 8.250 nan 0.000 0.441 166 V N 1.272 121.220 119.914 0.057 0.000 2.343 166 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 166 V C 2.309 178.428 176.094 0.043 0.000 1.051 166 V CA 1.288 63.608 62.300 0.034 0.000 1.036 166 V CB -0.412 31.438 31.823 0.044 0.000 0.654 166 V HN 0.257 nan 8.190 nan 0.000 0.451 167 L N -0.377 120.923 121.223 0.129 0.000 1.994 167 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 167 L C 2.483 179.473 176.870 0.200 0.000 1.071 167 L CA 2.277 57.265 54.840 0.246 0.000 0.745 167 L CB -1.244 40.957 42.059 0.236 0.000 0.892 167 L HN 0.462 nan 8.230 nan 0.000 0.431 168 H N -0.294 118.814 119.070 0.062 0.000 2.319 168 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 168 H C 1.812 177.125 175.328 -0.025 0.000 1.092 168 H CA 2.083 58.151 56.048 0.033 0.000 1.302 168 H CB -0.114 29.660 29.762 0.019 0.000 1.373 168 H HN 0.309 nan 8.280 nan 0.000 0.497 169 D N -0.408 119.946 120.400 -0.077 0.000 2.149 169 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 169 D C 1.639 177.770 176.300 -0.281 0.000 0.990 169 D CA 1.094 54.986 54.000 -0.180 0.000 0.839 169 D CB -0.148 40.597 40.800 -0.092 0.000 0.948 169 D HN 0.517 nan 8.370 nan 0.000 0.460 170 N N -1.020 117.439 118.700 -0.402 0.000 2.402 170 N HA 0.013 4.753 4.740 -0.000 0.000 0.174 170 N C 0.735 175.697 175.510 -0.913 0.000 1.027 170 N CA 0.484 53.072 53.050 -0.770 0.000 0.891 170 N CB 0.343 38.127 38.487 -1.172 0.000 1.016 170 N HN 0.214 nan 8.380 nan 0.000 0.439 171 F N -0.269 119.653 119.950 -0.046 0.000 2.817 171 F HA 0.377 4.904 4.527 -0.000 0.000 0.333 171 F C 0.913 176.687 175.800 -0.044 0.000 1.085 171 F CA -0.353 57.627 58.000 -0.034 0.000 1.170 171 F CB 0.226 39.222 39.000 -0.005 0.000 1.066 171 F HN -0.178 nan 8.300 nan 0.000 0.564 172 G N 2.940 111.748 108.800 0.013 0.000 3.413 172 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.556 172 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.556 172 G C -0.549 174.471 174.900 0.201 0.000 0.870 172 G CA -0.855 44.237 45.100 -0.013 0.000 0.729 172 G HN 0.071 nan 8.290 nan 0.000 0.428 173 I N 3.883 124.707 120.570 0.423 0.000 2.416 173 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 173 I C 1.690 177.904 176.117 0.162 0.000 1.051 173 I CA -0.504 60.942 61.300 0.244 0.000 1.375 173 I CB 0.947 39.047 38.000 0.167 0.000 1.407 173 I HN 0.493 nan 8.210 nan 0.000 0.516 174 I N 5.236 125.863 120.570 0.095 0.000 2.512 174 I HA -0.021 4.149 4.170 -0.000 0.000 0.247 174 I C 0.898 177.036 176.117 0.036 0.000 1.094 174 I CA 0.779 62.116 61.300 0.063 0.000 1.427 174 I CB 0.164 38.192 38.000 0.046 0.000 1.149 174 I HN 0.636 nan 8.210 nan 0.000 0.438 175 K N 0.180 120.597 120.400 0.027 0.000 2.571 175 K HA 0.724 5.044 4.320 -0.000 0.000 0.289 175 K C -0.939 175.666 176.600 0.009 0.000 1.028 175 K CA -0.920 55.373 56.287 0.010 0.000 0.895 175 K CB 2.169 34.673 32.500 0.006 0.000 1.534 175 K HN 0.037 nan 8.250 nan 0.000 0.421 176 G N -0.244 108.555 108.800 -0.001 0.000 2.489 176 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 176 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 176 G C -1.784 173.110 174.900 -0.010 0.000 1.487 176 G CA -0.271 44.827 45.100 -0.004 0.000 0.795 176 G HN 0.625 nan 8.290 nan 0.000 0.513 177 T N -1.283 113.264 114.554 -0.012 0.000 2.865 177 T HA 0.821 5.171 4.350 -0.000 0.000 0.294 177 T C -0.820 173.869 174.700 -0.018 0.000 1.119 177 T CA -0.081 62.010 62.100 -0.015 0.000 1.007 177 T CB 1.603 70.463 68.868 -0.013 0.000 1.225 177 T HN 1.705 nan 8.240 nan 0.000 0.515 178 M N 0.260 119.849 119.600 -0.018 0.000 2.643 178 M HA 0.724 5.204 4.480 -0.000 0.000 0.276 178 M C -1.661 174.630 176.300 -0.015 0.000 1.200 178 M CA -0.360 54.927 55.300 -0.021 0.000 0.863 178 M CB 1.742 34.327 32.600 -0.025 0.000 1.711 178 M HN 0.382 nan 8.290 nan 0.000 0.492 179 T N 0.871 115.417 114.554 -0.014 0.000 2.916 179 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 179 T C -1.344 173.363 174.700 0.012 0.000 1.031 179 T CA -0.623 61.475 62.100 -0.003 0.000 0.993 179 T CB 1.819 70.681 68.868 -0.009 0.000 1.045 179 T HN 0.851 nan 8.240 nan 0.000 0.454 180 T N 2.181 116.763 114.554 0.047 0.000 2.772 180 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 180 T C -0.287 174.478 174.700 0.109 0.000 0.994 180 T CA -0.393 61.774 62.100 0.111 0.000 0.951 180 T CB 0.341 69.338 68.868 0.214 0.000 0.933 180 T HN 0.504 nan 8.240 nan 0.000 0.447 181 T N 6.417 121.009 114.554 0.064 0.000 2.739 181 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 181 T C -0.371 174.362 174.700 0.055 0.000 0.929 181 T CA -0.319 61.807 62.100 0.043 0.000 1.014 181 T CB -0.236 68.624 68.868 -0.013 0.000 0.914 181 T HN 0.568 nan 8.240 nan 0.000 0.509 182 H N 1.743 120.808 119.070 -0.008 0.000 2.529 182 H HA 0.421 4.977 4.556 -0.000 0.000 0.348 182 H C 0.043 175.336 175.328 -0.059 0.000 1.152 182 H CA -0.488 55.539 56.048 -0.034 0.000 1.202 182 H CB 1.622 31.386 29.762 0.004 0.000 1.562 182 H HN 0.481 nan 8.280 nan 0.000 0.515 183 S N 2.636 118.188 115.700 -0.246 0.000 2.593 183 S HA 0.073 4.543 4.470 -0.000 0.000 0.269 183 S C -0.453 174.146 174.600 -0.001 0.000 1.334 183 S CA -0.530 57.532 58.200 -0.230 0.000 1.015 183 S CB 0.131 63.117 63.200 -0.356 0.000 0.912 183 S HN 0.442 nan 8.310 nan 0.000 0.541 184 Y N 0.144 120.493 120.300 0.081 0.000 2.330 184 Y HA 0.579 5.129 4.550 -0.000 0.000 0.341 184 Y C 0.793 176.747 175.900 0.089 0.000 1.278 184 Y CA -0.936 57.214 58.100 0.084 0.000 1.453 184 Y CB -0.434 38.052 38.460 0.043 0.000 1.342 184 Y HN 0.637 nan 8.280 nan 0.000 0.590 185 T N -2.315 112.429 114.554 0.317 0.000 2.838 185 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 185 T C 0.251 175.051 174.700 0.168 0.000 1.113 185 T CA -1.039 61.189 62.100 0.212 0.000 1.008 185 T CB 0.936 69.886 68.868 0.137 0.000 1.259 185 T HN 0.711 nan 8.240 nan 0.000 0.520 186 L N 0.396 121.691 121.223 0.121 0.000 2.450 186 L HA 0.033 4.373 4.340 -0.000 0.000 0.224 186 L C 2.056 178.974 176.870 0.080 0.000 1.149 186 L CA 1.223 56.115 54.840 0.087 0.000 0.816 186 L CB -0.468 41.633 42.059 0.070 0.000 0.932 186 L HN 0.803 nan 8.230 nan 0.000 0.449 187 D N -0.925 119.531 120.400 0.093 0.000 2.347 187 D HA -0.078 4.562 4.640 -0.000 0.000 0.215 187 D C 1.028 177.442 176.300 0.190 0.000 0.976 187 D CA 0.463 54.541 54.000 0.130 0.000 0.884 187 D CB 0.345 41.218 40.800 0.121 0.000 0.915 187 D HN 0.324 nan 8.370 nan 0.000 0.526 188 Q N -0.177 119.686 119.800 0.105 0.000 2.199 188 Q HA 0.386 4.726 4.340 -0.000 0.000 0.232 188 Q C -0.272 175.753 176.000 0.041 0.000 0.969 188 Q CA -0.786 55.044 55.803 0.046 0.000 0.925 188 Q CB 1.092 29.842 28.738 0.020 0.000 1.198 188 Q HN -0.030 nan 8.270 nan 0.000 0.494 189 R N 1.322 121.825 120.500 0.005 0.000 2.407 189 R HA 0.243 4.583 4.340 -0.000 0.000 0.303 189 R C 0.751 177.010 176.300 -0.068 0.000 0.981 189 R CA -0.214 55.884 56.100 -0.005 0.000 0.905 189 R CB 0.707 31.018 30.300 0.019 0.000 1.099 189 R HN 0.775 nan 8.270 nan 0.000 0.459 190 I N 1.721 122.245 120.570 -0.077 0.000 2.546 190 I HA -0.045 4.124 4.170 -0.000 0.000 0.255 190 I C -0.123 175.943 176.117 -0.086 0.000 1.163 190 I CA 1.222 62.451 61.300 -0.118 0.000 1.457 190 I CB 0.421 38.364 38.000 -0.097 0.000 1.092 190 I HN 0.322 nan 8.210 nan 0.000 0.434 191 L N -0.347 120.845 121.223 -0.051 0.000 2.409 191 L HA 0.336 4.676 4.340 -0.000 0.000 0.255 191 L C -1.049 175.808 176.870 -0.022 0.000 1.027 191 L CA -1.255 53.564 54.840 -0.035 0.000 0.834 191 L CB 1.426 43.469 42.059 -0.026 0.000 1.426 191 L HN -0.206 nan 8.230 nan 0.000 0.411 192 D N 2.167 122.558 120.400 -0.016 0.000 2.581 192 D HA 0.357 4.996 4.640 -0.000 0.000 0.238 192 D C -0.205 176.096 176.300 0.002 0.000 1.145 192 D CA 0.791 54.787 54.000 -0.008 0.000 0.866 192 D CB 0.753 41.549 40.800 -0.006 0.000 1.151 192 D HN 0.647 nan 8.370 nan 0.000 0.500 193 A N 1.804 124.632 122.820 0.014 0.000 2.577 193 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 193 A C -0.076 177.537 177.584 0.048 0.000 1.060 193 A CA -0.924 51.127 52.037 0.023 0.000 0.697 193 A CB 0.926 19.938 19.000 0.020 0.000 1.281 193 A HN 0.437 nan 8.150 nan 0.000 0.402 194 S N 2.204 117.928 115.700 0.041 0.000 2.571 194 S HA 0.328 4.798 4.470 -0.000 0.000 0.298 194 S C 0.001 174.663 174.600 0.103 0.000 1.280 194 S CA 0.508 58.741 58.200 0.055 0.000 1.052 194 S CB 0.030 63.245 63.200 0.024 0.000 0.799 194 S HN 1.239 nan 8.310 nan 0.000 0.501 195 H N 1.443 120.508 119.070 -0.009 0.000 3.079 195 H HA 0.290 4.846 4.556 -0.000 0.000 0.356 195 H C 0.432 175.755 175.328 -0.010 0.000 1.221 195 H CA -0.765 55.277 56.048 -0.010 0.000 1.185 195 H CB 1.150 30.906 29.762 -0.010 0.000 1.882 195 H HN 0.537 nan 8.280 nan 0.000 0.543 196 R N 0.633 121.163 120.500 0.050 0.000 2.113 196 R HA -0.123 4.217 4.340 -0.000 0.000 0.244 196 R C 0.365 176.790 176.300 0.207 0.000 1.142 196 R CA 1.665 57.822 56.100 0.095 0.000 0.953 196 R CB -0.446 29.871 30.300 0.028 0.000 0.860 196 R HN 0.425 nan 8.270 nan 0.000 0.438 197 D N 0.385 121.047 120.400 0.438 0.000 2.339 197 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 197 D C 0.408 176.719 176.300 0.018 0.000 1.183 197 D CA -0.290 53.787 54.000 0.129 0.000 0.859 197 D CB 0.817 41.616 40.800 -0.002 0.000 1.067 197 D HN -0.128 nan 8.370 nan 0.000 0.484 198 L N 4.319 125.552 121.223 0.017 0.000 2.642 198 L HA -0.023 4.317 4.340 -0.000 0.000 0.236 198 L C 2.246 179.093 176.870 -0.038 0.000 1.169 198 L CA 0.928 55.767 54.840 -0.001 0.000 0.851 198 L CB -0.385 41.678 42.059 0.007 0.000 0.968 198 L HN 0.379 nan 8.230 nan 0.000 0.453 199 R N -1.141 119.315 120.500 -0.073 0.000 2.123 199 R HA 0.145 4.484 4.340 -0.000 0.000 0.209 199 R C 1.951 178.169 176.300 -0.136 0.000 1.078 199 R CA 0.197 56.250 56.100 -0.079 0.000 1.028 199 R CB -0.121 30.142 30.300 -0.063 0.000 0.939 199 R HN 0.275 nan 8.270 nan 0.000 0.463 200 R N 0.986 121.326 120.500 -0.266 0.000 2.328 200 R HA 0.060 4.399 4.340 -0.000 0.000 0.207 200 R C 1.798 177.880 176.300 -0.363 0.000 1.056 200 R CA 0.784 56.636 56.100 -0.413 0.000 1.016 200 R CB -0.073 29.749 30.300 -0.797 0.000 0.872 200 R HN 0.139 nan 8.270 nan 0.000 0.471 201 A N 1.114 123.805 122.820 -0.214 0.000 2.167 201 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 201 A C 0.588 178.153 177.584 -0.031 0.000 1.151 201 A CA 0.433 52.447 52.037 -0.039 0.000 0.735 201 A CB 0.092 19.108 19.000 0.027 0.000 0.802 201 A HN 0.007 nan 8.150 nan 0.000 0.467 202 R N -0.114 120.353 120.500 -0.054 0.000 2.457 202 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 202 R C 0.183 176.457 176.300 -0.042 0.000 1.024 202 R CA 0.032 56.109 56.100 -0.037 0.000 1.025 202 R CB 0.185 30.466 30.300 -0.031 0.000 1.063 202 R HN 0.194 nan 8.270 nan 0.000 0.493 203 A N 2.063 124.860 122.820 -0.037 0.000 2.540 203 A HA 0.078 4.398 4.320 -0.000 0.000 0.268 203 A C 1.452 178.998 177.584 -0.063 0.000 1.061 203 A CA 0.853 52.858 52.037 -0.053 0.000 0.821 203 A CB -0.285 18.691 19.000 -0.041 0.000 0.970 203 A HN 0.869 nan 8.150 nan 0.000 0.524 204 A N 3.370 126.122 122.820 -0.112 0.000 1.933 204 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 204 A C 2.241 179.776 177.584 -0.081 0.000 1.175 204 A CA 1.924 53.892 52.037 -0.116 0.000 0.628 204 A CB -0.533 18.322 19.000 -0.242 0.000 0.814 204 A HN 1.778 nan 8.150 nan 0.000 0.444 205 A N -0.492 122.222 122.820 -0.176 0.000 2.206 205 A HA 0.297 4.617 4.320 -0.000 0.000 0.211 205 A C 1.341 178.950 177.584 0.041 0.000 1.158 205 A CA 1.271 53.291 52.037 -0.027 0.000 0.761 205 A CB -0.499 18.445 19.000 -0.093 0.000 0.801 205 A HN 1.209 nan 8.150 nan 0.000 0.473 206 V N -3.608 116.314 119.914 0.013 0.000 2.925 206 V HA 0.458 4.578 4.120 -0.000 0.000 0.361 206 V C -0.774 175.332 176.094 0.021 0.000 1.361 206 V CA -0.794 61.518 62.300 0.020 0.000 1.184 206 V CB -0.778 31.047 31.823 0.004 0.000 1.245 206 V HN 0.303 nan 8.190 nan 0.000 0.575 207 N N 0.442 119.163 118.700 0.034 0.000 2.484 207 N HA 0.581 5.321 4.740 -0.000 0.000 0.269 207 N C -1.548 173.988 175.510 0.043 0.000 1.237 207 N CA -0.443 52.624 53.050 0.028 0.000 0.838 207 N CB 2.855 41.349 38.487 0.011 0.000 1.593 207 N HN 0.195 nan 8.380 nan 0.000 0.485 208 I N 1.501 122.090 120.570 0.032 0.000 2.321 208 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 208 I C 0.056 176.187 176.117 0.023 0.000 0.998 208 I CA -0.884 60.437 61.300 0.035 0.000 1.227 208 I CB 1.515 39.531 38.000 0.026 0.000 1.368 208 I HN 0.178 nan 8.210 nan 0.000 0.466 209 V N 7.091 127.020 119.914 0.025 0.000 2.444 209 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 209 V C -2.769 173.325 176.094 0.000 0.000 1.022 209 V CA -2.250 60.053 62.300 0.005 0.000 0.850 209 V CB 1.822 33.639 31.823 -0.010 0.000 0.992 209 V HN 0.430 nan 8.190 nan 0.000 0.426 210 P HA 0.489 nan 4.420 nan 0.000 0.279 210 P C -0.614 176.673 177.300 -0.022 0.000 1.239 210 P CA 0.240 63.335 63.100 -0.009 0.000 0.789 210 P CB 1.167 32.862 31.700 -0.008 0.000 0.933 211 T N 0.481 115.021 114.554 -0.023 0.000 2.889 211 T HA 0.484 4.834 4.350 -0.000 0.000 0.315 211 T C -0.603 174.081 174.700 -0.028 0.000 1.291 211 T CA -0.494 61.586 62.100 -0.035 0.000 1.028 211 T CB 0.629 69.466 68.868 -0.052 0.000 1.235 211 T HN 0.415 nan 8.240 nan 0.000 0.491 212 T N 0.862 115.400 114.554 -0.025 0.000 2.813 212 T HA 0.591 4.941 4.350 -0.000 0.000 0.297 212 T C 0.187 174.869 174.700 -0.030 0.000 1.036 212 T CA -0.437 61.650 62.100 -0.022 0.000 1.044 212 T CB 1.209 70.068 68.868 -0.015 0.000 0.993 212 T HN 0.731 nan 8.240 nan 0.000 0.535 213 T N -0.859 113.679 114.554 -0.027 0.000 2.956 213 T HA 0.598 4.947 4.350 -0.000 0.000 0.312 213 T C 0.725 175.410 174.700 -0.025 0.000 1.151 213 T CA -0.159 61.922 62.100 -0.033 0.000 1.024 213 T CB 1.246 70.095 68.868 -0.032 0.000 1.140 213 T HN 0.916 nan 8.240 nan 0.000 0.473 214 G N 1.144 109.929 108.800 -0.026 0.000 3.159 214 G HA2 0.440 4.400 3.960 -0.000 0.000 0.232 214 G HA3 0.440 4.400 3.960 -0.000 0.000 0.232 214 G C 1.493 176.378 174.900 -0.025 0.000 1.116 214 G CA 0.619 45.705 45.100 -0.023 0.000 0.767 214 G HN 0.979 nan 8.290 nan 0.000 0.547 215 A N 1.253 124.057 122.820 -0.027 0.000 1.948 215 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 215 A C 2.705 180.270 177.584 -0.032 0.000 1.177 215 A CA 2.374 54.394 52.037 -0.028 0.000 0.636 215 A CB -0.535 18.448 19.000 -0.027 0.000 0.815 215 A HN 0.711 nan 8.150 nan 0.000 0.449 216 A N -0.198 122.605 122.820 -0.029 0.000 1.855 216 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 216 A C 2.122 179.686 177.584 -0.033 0.000 1.191 216 A CA 1.742 53.760 52.037 -0.031 0.000 0.613 216 A CB -0.457 18.528 19.000 -0.026 0.000 0.829 216 A HN 0.541 nan 8.150 nan 0.000 0.442 217 K N -0.177 120.205 120.400 -0.029 0.000 2.057 217 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 217 K C 2.194 178.773 176.600 -0.035 0.000 1.049 217 K CA 1.052 57.321 56.287 -0.030 0.000 0.931 217 K CB -0.363 32.122 32.500 -0.025 0.000 0.714 217 K HN 0.420 nan 8.250 nan 0.000 0.440 218 A N 1.334 124.134 122.820 -0.034 0.000 2.076 218 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 218 A C 2.311 179.869 177.584 -0.044 0.000 1.160 218 A CA 1.276 53.290 52.037 -0.037 0.000 0.653 218 A CB -0.719 18.263 19.000 -0.030 0.000 0.801 218 A HN 0.080 nan 8.150 nan 0.000 0.455 219 V N -0.194 119.694 119.914 -0.044 0.000 2.380 219 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 219 V C 3.033 179.092 176.094 -0.058 0.000 1.063 219 V CA 1.957 64.227 62.300 -0.049 0.000 1.055 219 V CB -1.269 30.523 31.823 -0.053 0.000 0.657 219 V HN 0.652 nan 8.190 nan 0.000 0.455 220 A N -0.111 122.674 122.820 -0.058 0.000 1.948 220 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 220 A C 2.175 179.723 177.584 -0.060 0.000 1.177 220 A CA 1.994 53.995 52.037 -0.060 0.000 0.636 220 A CB -0.606 18.364 19.000 -0.051 0.000 0.815 220 A HN 0.551 nan 8.150 nan 0.000 0.449 221 L N -0.444 120.739 121.223 -0.066 0.000 2.187 221 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 221 L C 2.326 179.134 176.870 -0.103 0.000 1.100 221 L CA 1.689 56.476 54.840 -0.089 0.000 0.765 221 L CB -0.543 41.454 42.059 -0.104 0.000 0.904 221 L HN 0.527 nan 8.230 nan 0.000 0.437 222 V N -4.684 115.182 119.914 -0.080 0.000 3.570 222 V HA 0.232 4.352 4.120 -0.000 0.000 0.257 222 V C 1.078 177.149 176.094 -0.039 0.000 1.272 222 V CA -0.018 62.243 62.300 -0.065 0.000 1.079 222 V CB 0.428 32.223 31.823 -0.047 0.000 0.829 222 V HN 0.186 nan 8.190 nan 0.000 0.454 223 I N 1.638 122.180 120.570 -0.047 0.000 2.697 223 I HA 0.354 4.524 4.170 -0.000 0.000 0.279 223 I C -1.944 174.133 176.117 -0.066 0.000 1.171 223 I CA -1.694 59.577 61.300 -0.050 0.000 1.135 223 I CB 1.701 39.658 38.000 -0.071 0.000 1.445 223 I HN 0.046 nan 8.210 nan 0.000 0.541 224 P HA -0.215 nan 4.420 nan 0.000 0.217 224 P C 1.203 178.474 177.300 -0.048 0.000 1.151 224 P CA 1.514 64.591 63.100 -0.039 0.000 0.849 224 P CB 0.269 31.958 31.700 -0.018 0.000 0.787 225 E N -0.777 119.391 120.200 -0.054 0.000 2.204 225 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 225 E C 1.458 177.969 176.600 -0.147 0.000 0.990 225 E CA 0.717 57.079 56.400 -0.063 0.000 0.821 225 E CB -0.482 29.216 29.700 -0.004 0.000 0.750 225 E HN 0.307 nan 8.360 nan 0.000 0.477 226 L N 1.017 122.117 121.223 -0.204 0.000 2.612 226 L HA 0.061 4.401 4.340 -0.000 0.000 0.230 226 L C 0.957 177.765 176.870 -0.104 0.000 1.140 226 L CA -0.098 54.623 54.840 -0.199 0.000 0.896 226 L CB -0.214 41.713 42.059 -0.220 0.000 1.065 226 L HN -0.038 nan 8.230 nan 0.000 0.447 227 K N 0.944 121.299 120.400 -0.075 0.000 2.489 227 K HA 0.063 4.383 4.320 -0.000 0.000 0.278 227 K C 1.286 177.863 176.600 -0.038 0.000 1.000 227 K CA 0.933 57.191 56.287 -0.049 0.000 1.012 227 K CB 0.376 32.855 32.500 -0.035 0.000 0.903 227 K HN 0.235 nan 8.250 nan 0.000 0.485 228 G N 3.550 112.331 108.800 -0.032 0.000 2.196 228 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.268 228 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.268 228 G C 0.708 175.594 174.900 -0.023 0.000 0.975 228 G CA 0.916 46.002 45.100 -0.023 0.000 0.648 228 G HN 0.760 nan 8.290 nan 0.000 0.538 229 K N -0.720 119.661 120.400 -0.033 0.000 2.356 229 K HA 0.386 4.706 4.320 -0.000 0.000 0.195 229 K C 0.730 177.314 176.600 -0.027 0.000 1.037 229 K CA 0.337 56.606 56.287 -0.029 0.000 1.014 229 K CB 0.316 32.792 32.500 -0.041 0.000 0.815 229 K HN 0.391 nan 8.250 nan 0.000 0.507 230 L N 0.834 122.038 121.223 -0.031 0.000 2.385 230 L HA 0.350 4.690 4.340 -0.000 0.000 0.273 230 L C -0.674 176.182 176.870 -0.024 0.000 0.990 230 L CA -0.691 54.133 54.840 -0.028 0.000 0.821 230 L CB 1.936 43.974 42.059 -0.034 0.000 1.279 230 L HN 0.019 nan 8.230 nan 0.000 0.412 231 N N 0.576 119.264 118.700 -0.020 0.000 2.469 231 N HA 0.877 5.617 4.740 -0.000 0.000 0.286 231 N C -0.767 174.732 175.510 -0.017 0.000 1.275 231 N CA -0.631 52.408 53.050 -0.018 0.000 0.790 231 N CB 2.902 41.380 38.487 -0.014 0.000 1.446 231 N HN 0.723 nan 8.380 nan 0.000 0.501 232 G N -0.133 108.658 108.800 -0.015 0.000 2.441 232 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 232 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 232 G C -1.816 173.077 174.900 -0.012 0.000 1.393 232 G CA -0.672 44.419 45.100 -0.014 0.000 0.796 232 G HN 0.649 nan 8.290 nan 0.000 0.494 233 I N -3.179 117.386 120.570 -0.008 0.000 3.191 233 I HA 0.949 5.119 4.170 -0.000 0.000 0.313 233 I C -0.444 175.673 176.117 0.001 0.000 1.193 233 I CA -1.570 59.726 61.300 -0.007 0.000 0.968 233 I CB 2.062 40.058 38.000 -0.007 0.000 1.262 233 I HN 1.164 nan 8.210 nan 0.000 0.456 234 A N 3.233 126.052 122.820 -0.001 0.000 2.401 234 A HA 0.887 5.207 4.320 -0.000 0.000 0.310 234 A C -1.222 176.372 177.584 0.017 0.000 1.075 234 A CA -0.666 51.378 52.037 0.013 0.000 0.746 234 A CB 1.645 20.637 19.000 -0.014 0.000 1.277 234 A HN 0.704 nan 8.150 nan 0.000 0.425 235 L N 2.945 124.192 121.223 0.040 0.000 2.377 235 L HA 0.433 4.773 4.340 -0.000 0.000 0.270 235 L C -0.257 176.653 176.870 0.065 0.000 0.991 235 L CA -0.855 54.007 54.840 0.037 0.000 0.851 235 L CB 1.414 43.490 42.059 0.028 0.000 1.218 235 L HN 0.619 nan 8.230 nan 0.000 0.420 236 R N 2.762 123.300 120.500 0.063 0.000 2.298 236 R HA 0.488 4.828 4.340 -0.000 0.000 0.310 236 R C -0.332 176.026 176.300 0.097 0.000 1.068 236 R CA -0.288 55.872 56.100 0.101 0.000 0.957 236 R CB 1.416 31.773 30.300 0.095 0.000 1.003 236 R HN 0.467 nan 8.270 nan 0.000 0.454 237 V N 0.643 120.615 119.914 0.096 0.000 3.046 237 V HA 0.578 4.698 4.120 -0.000 0.000 0.316 237 V C -2.419 173.744 176.094 0.115 0.000 1.104 237 V CA -2.880 59.472 62.300 0.086 0.000 1.006 237 V CB 2.289 34.140 31.823 0.046 0.000 1.058 237 V HN 0.451 nan 8.190 nan 0.000 0.440 238 P HA 0.237 nan 4.420 nan 0.000 0.244 238 P C -0.421 176.900 177.300 0.034 0.000 1.723 238 P CA 0.556 63.804 63.100 0.246 0.000 1.110 238 P CB -0.662 31.157 31.700 0.200 0.000 1.972 239 T N -1.672 112.694 114.554 -0.315 0.000 2.933 239 T HA 0.405 4.755 4.350 -0.000 0.000 0.305 239 T C -2.495 171.701 174.700 -0.841 0.000 1.092 239 T CA -2.233 59.651 62.100 -0.360 0.000 1.008 239 T CB 2.452 71.198 68.868 -0.203 0.000 1.102 239 T HN -0.142 nan 8.240 nan 0.000 0.469 240 P HA 0.149 nan 4.420 nan 0.000 0.236 240 P C -0.093 177.037 177.300 -0.283 0.000 1.177 240 P CA 0.435 63.248 63.100 -0.479 0.000 0.773 240 P CB 0.072 31.717 31.700 -0.091 0.000 0.878 241 N N -1.491 117.055 118.700 -0.257 0.000 3.340 241 N HA 0.313 5.053 4.740 -0.000 0.000 0.234 241 N C -2.039 173.363 175.510 -0.181 0.000 1.196 241 N CA -0.233 52.706 53.050 -0.185 0.000 0.958 241 N CB 1.006 39.436 38.487 -0.096 0.000 1.608 241 N HN -0.267 nan 8.380 nan 0.000 0.515 242 V N 0.491 120.276 119.914 -0.216 0.000 3.173 242 V HA -0.001 4.119 4.120 -0.000 0.000 0.459 242 V C -0.777 175.136 176.094 -0.303 0.000 0.682 242 V CA -0.069 62.113 62.300 -0.196 0.000 1.997 242 V CB -1.081 30.706 31.823 -0.060 0.000 2.467 242 V HN 0.833 nan 8.190 nan 0.000 0.495 243 S N 2.211 117.593 115.700 -0.530 0.000 2.697 243 S HA 0.948 5.418 4.470 -0.000 0.000 0.289 243 S C -0.699 173.710 174.600 -0.318 0.000 1.149 243 S CA -0.396 57.446 58.200 -0.598 0.000 0.850 243 S CB 2.588 65.101 63.200 -1.144 0.000 1.151 243 S HN 1.692 nan 8.310 nan 0.000 0.491 244 V N 1.677 121.546 119.914 -0.075 0.000 2.851 244 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 244 V C -1.457 174.678 176.094 0.068 0.000 1.129 244 V CA -0.662 61.625 62.300 -0.021 0.000 0.932 244 V CB 1.855 33.318 31.823 -0.600 0.000 1.024 244 V HN 0.887 nan 8.190 nan 0.000 0.426 245 V N 2.418 122.368 119.914 0.060 0.000 2.472 245 V HA 0.739 4.859 4.120 -0.000 0.000 0.290 245 V C -0.517 175.522 176.094 -0.092 0.000 1.037 245 V CA -0.373 61.923 62.300 -0.006 0.000 0.908 245 V CB 1.691 33.487 31.823 -0.044 0.000 0.985 245 V HN 0.889 nan 8.190 nan 0.000 0.454 246 D N 4.208 124.564 120.400 -0.074 0.000 2.454 246 D HA 0.407 5.047 4.640 -0.000 0.000 0.225 246 D C -0.902 175.365 176.300 -0.055 0.000 1.081 246 D CA -0.265 53.685 54.000 -0.083 0.000 0.864 246 D CB 1.436 42.190 40.800 -0.077 0.000 1.040 246 D HN 0.674 nan 8.370 nan 0.000 0.517 247 L N 4.695 125.886 121.223 -0.054 0.000 2.282 247 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 247 L C -1.333 175.519 176.870 -0.030 0.000 1.033 247 L CA -0.564 54.254 54.840 -0.037 0.000 0.807 247 L CB 1.624 43.664 42.059 -0.031 0.000 1.209 247 L HN 0.159 nan 8.230 nan 0.000 0.423 248 V N 6.123 126.023 119.914 -0.024 0.000 2.409 248 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 248 V C -0.593 175.494 176.094 -0.012 0.000 1.020 248 V CA -0.498 61.790 62.300 -0.021 0.000 0.848 248 V CB 1.751 33.560 31.823 -0.022 0.000 0.990 248 V HN 0.670 nan 8.190 nan 0.000 0.430 249 V N 2.509 122.417 119.914 -0.009 0.000 2.760 249 V HA 0.646 4.766 4.120 -0.000 0.000 0.309 249 V C -0.639 175.456 176.094 0.002 0.000 1.077 249 V CA -0.792 61.511 62.300 0.005 0.000 0.910 249 V CB 1.772 33.611 31.823 0.026 0.000 1.008 249 V HN 0.918 nan 8.190 nan 0.000 0.424 250 Q N 3.268 123.074 119.800 0.010 0.000 2.294 250 Q HA 0.651 4.991 4.340 -0.000 0.000 0.257 250 Q C -0.368 175.651 176.000 0.032 0.000 0.955 250 Q CA -0.522 55.286 55.803 0.009 0.000 0.936 250 Q CB 1.726 30.469 28.738 0.009 0.000 1.188 250 Q HN 1.204 nan 8.270 nan 0.000 0.420 251 V N 1.151 121.082 119.914 0.028 0.000 3.211 251 V HA 0.409 4.529 4.120 -0.000 0.000 0.319 251 V C 0.657 176.790 176.094 0.065 0.000 1.096 251 V CA -0.462 61.880 62.300 0.071 0.000 1.029 251 V CB 1.642 33.517 31.823 0.087 0.000 1.137 251 V HN 0.944 nan 8.190 nan 0.000 0.453 252 E N 0.884 121.139 120.200 0.091 0.000 2.045 252 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 252 E C 0.763 177.404 176.600 0.069 0.000 0.968 252 E CA 1.104 57.545 56.400 0.068 0.000 0.813 252 E CB -0.009 29.726 29.700 0.058 0.000 0.780 252 E HN 0.723 nan 8.360 nan 0.000 0.455 253 K N 2.846 123.314 120.400 0.113 0.000 2.310 253 K HA 0.204 4.524 4.320 -0.000 0.000 0.290 253 K C -2.314 174.352 176.600 0.110 0.000 1.077 253 K CA -1.999 54.362 56.287 0.124 0.000 0.922 253 K CB 1.038 33.645 32.500 0.178 0.000 1.057 253 K HN 0.235 nan 8.250 nan 0.000 0.479 254 P HA -0.082 nan 4.420 nan 0.000 0.266 254 P C -0.190 177.102 177.300 -0.014 0.000 1.193 254 P CA 0.058 63.158 63.100 -0.000 0.000 0.770 254 P CB 1.127 32.828 31.700 0.003 0.000 0.836 255 T N 0.539 115.033 114.554 -0.100 0.000 2.665 255 T HA 0.670 5.019 4.350 -0.000 0.000 0.303 255 T C -1.200 173.422 174.700 -0.130 0.000 1.334 255 T CA -0.740 61.278 62.100 -0.138 0.000 1.011 255 T CB 0.766 69.371 68.868 -0.438 0.000 1.573 255 T HN 0.429 nan 8.240 nan 0.000 0.492 256 I N -0.807 119.695 120.570 -0.113 0.000 2.828 256 I HA 0.543 4.713 4.170 -0.000 0.000 0.302 256 I C 1.258 177.331 176.117 -0.074 0.000 1.101 256 I CA -0.878 60.378 61.300 -0.074 0.000 1.031 256 I CB 1.769 39.752 38.000 -0.028 0.000 1.231 256 I HN 0.568 nan 8.210 nan 0.000 0.427 257 T N 1.037 115.560 114.554 -0.052 0.000 2.624 257 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 257 T C 1.448 176.153 174.700 0.008 0.000 1.050 257 T CA 2.605 64.688 62.100 -0.028 0.000 1.163 257 T CB -0.334 68.528 68.868 -0.010 0.000 0.861 257 T HN 0.821 nan 8.240 nan 0.000 0.443 258 E N 0.279 120.491 120.200 0.020 0.000 2.204 258 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 258 E C 2.302 178.937 176.600 0.058 0.000 0.990 258 E CA 0.980 57.407 56.400 0.046 0.000 0.821 258 E CB -0.078 29.645 29.700 0.038 0.000 0.750 258 E HN 0.599 nan 8.360 nan 0.000 0.477 259 Q N 0.281 120.110 119.800 0.049 0.000 2.083 259 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 259 Q C 2.373 178.480 176.000 0.178 0.000 0.969 259 Q CA 1.551 57.415 55.803 0.101 0.000 0.838 259 Q CB 0.091 28.894 28.738 0.109 0.000 0.900 259 Q HN 0.318 nan 8.270 nan 0.000 0.436 260 V N -1.083 118.893 119.914 0.104 0.000 2.427 260 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 260 V C 1.422 177.626 176.094 0.183 0.000 1.051 260 V CA 2.237 64.648 62.300 0.184 0.000 1.048 260 V CB -0.828 30.979 31.823 -0.026 0.000 0.666 260 V HN 0.371 nan 8.190 nan 0.000 0.456 261 N N 0.103 118.893 118.700 0.150 0.000 2.289 261 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 261 N C 1.873 177.441 175.510 0.096 0.000 1.016 261 N CA 1.495 54.680 53.050 0.225 0.000 0.872 261 N CB -0.107 38.540 38.487 0.267 0.000 0.973 261 N HN 0.679 nan 8.380 nan 0.000 0.433 262 E N 0.254 120.488 120.200 0.057 0.000 2.072 262 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 262 E C 2.282 178.862 176.600 -0.033 0.000 0.982 262 E CA 1.149 57.534 56.400 -0.026 0.000 0.803 262 E CB 0.109 29.817 29.700 0.015 0.000 0.755 262 E HN 0.319 nan 8.360 nan 0.000 0.453 263 V N -0.510 119.435 119.914 0.051 0.000 2.358 263 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 263 V C 2.227 178.330 176.094 0.016 0.000 1.047 263 V CA 1.228 63.544 62.300 0.026 0.000 1.035 263 V CB -0.784 31.066 31.823 0.045 0.000 0.658 263 V HN 0.152 nan 8.190 nan 0.000 0.452 264 L N 0.006 121.270 121.223 0.069 0.000 2.012 264 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 264 L C 3.018 179.885 176.870 -0.005 0.000 1.073 264 L CA 2.556 57.452 54.840 0.093 0.000 0.748 264 L CB -0.678 41.509 42.059 0.214 0.000 0.891 264 L HN 0.466 nan 8.230 nan 0.000 0.431 265 Q N -0.122 119.529 119.800 -0.248 0.000 2.046 265 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 265 Q C 2.331 178.189 176.000 -0.237 0.000 0.975 265 Q CA 1.250 56.723 55.803 -0.551 0.000 0.836 265 Q CB 0.105 28.197 28.738 -1.077 0.000 0.896 265 Q HN 0.158 nan 8.270 nan 0.000 0.428 266 K N 0.436 120.740 120.400 -0.161 0.000 2.020 266 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 266 K C 1.920 178.486 176.600 -0.055 0.000 1.050 266 K CA 1.532 57.764 56.287 -0.091 0.000 0.929 266 K CB -0.631 31.830 32.500 -0.065 0.000 0.714 266 K HN 0.331 nan 8.250 nan 0.000 0.443 267 A N 1.078 123.876 122.820 -0.037 0.000 1.865 267 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 267 A C 2.261 179.848 177.584 0.005 0.000 1.191 267 A CA 2.960 54.992 52.037 -0.009 0.000 0.623 267 A CB -0.992 18.013 19.000 0.009 0.000 0.826 267 A HN 0.552 nan 8.150 nan 0.000 0.444 268 S N -0.415 115.295 115.700 0.016 0.000 2.419 268 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 268 S C 1.740 176.357 174.600 0.029 0.000 1.019 268 S CA 1.675 59.902 58.200 0.046 0.000 0.982 268 S CB -0.510 62.749 63.200 0.098 0.000 0.789 268 S HN 0.731 nan 8.310 nan 0.000 0.490 269 Q N 0.559 120.358 119.800 -0.001 0.000 2.376 269 Q HA 0.103 4.443 4.340 -0.000 0.000 0.206 269 Q C 1.946 177.945 176.000 -0.001 0.000 0.921 269 Q CA 1.221 57.023 55.803 -0.002 0.000 0.911 269 Q CB 0.295 29.020 28.738 -0.022 0.000 1.032 269 Q HN 0.908 nan 8.270 nan 0.000 0.510 270 T N -3.043 111.508 114.554 -0.004 0.000 2.964 270 T HA -0.031 4.319 4.350 -0.000 0.000 0.161 270 T C 2.029 176.729 174.700 0.001 0.000 0.859 270 T CA 0.678 62.776 62.100 -0.004 0.000 1.015 270 T CB -0.822 68.039 68.868 -0.012 0.000 2.138 270 T HN 0.125 nan 8.240 nan 0.000 0.367 271 T N 0.760 115.313 114.554 -0.002 0.000 2.759 271 T HA -0.019 4.330 4.350 -0.000 0.000 0.269 271 T C 1.612 176.317 174.700 0.009 0.000 1.042 271 T CA 1.120 63.220 62.100 0.002 0.000 1.140 271 T CB -0.546 68.321 68.868 -0.003 0.000 0.864 271 T HN 0.269 nan 8.240 nan 0.000 0.455 272 M N 0.775 120.383 119.600 0.013 0.000 2.475 272 M HA 0.372 4.852 4.480 -0.000 0.000 0.283 272 M C 0.455 176.772 176.300 0.027 0.000 1.165 272 M CA -0.207 55.106 55.300 0.022 0.000 0.976 272 M CB -0.317 32.300 32.600 0.028 0.000 1.428 272 M HN 0.294 nan 8.290 nan 0.000 0.495 273 K N 0.886 121.300 120.400 0.023 0.000 2.453 273 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 273 K C 1.129 177.747 176.600 0.029 0.000 1.045 273 K CA 1.274 57.578 56.287 0.028 0.000 1.059 273 K CB 0.187 32.699 32.500 0.020 0.000 0.901 273 K HN 0.562 nan 8.250 nan 0.000 0.475 274 G N 3.705 112.529 108.800 0.041 0.000 2.195 274 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.246 274 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.246 274 G C 0.448 175.373 174.900 0.041 0.000 0.984 274 G CA 0.153 45.277 45.100 0.040 0.000 0.633 274 G HN 0.544 nan 8.290 nan 0.000 0.525 275 I N -0.004 120.591 120.570 0.042 0.000 3.570 275 I HA 0.422 4.592 4.170 -0.000 0.000 0.270 275 I C 1.343 177.493 176.117 0.054 0.000 1.162 275 I CA 0.326 61.651 61.300 0.041 0.000 1.413 275 I CB -0.379 37.638 38.000 0.028 0.000 1.437 275 I HN 0.105 nan 8.210 nan 0.000 0.457 276 I N 2.096 122.701 120.570 0.058 0.000 2.359 276 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 276 I C 0.221 176.397 176.117 0.098 0.000 0.987 276 I CA -0.386 60.958 61.300 0.074 0.000 1.225 276 I CB 1.687 39.733 38.000 0.076 0.000 1.366 276 I HN 0.034 nan 8.210 nan 0.000 0.466 277 K N 5.863 126.328 120.400 0.108 0.000 2.221 277 K HA 0.311 4.631 4.320 -0.000 0.000 0.258 277 K C -1.615 175.091 176.600 0.176 0.000 0.944 277 K CA -0.607 55.760 56.287 0.132 0.000 0.823 277 K CB 1.616 34.183 32.500 0.111 0.000 1.113 277 K HN 0.465 nan 8.250 nan 0.000 0.431 278 Y N 2.469 122.807 120.300 0.063 0.000 2.434 278 Y HA 0.219 4.769 4.550 -0.000 0.000 0.341 278 Y C -0.673 175.279 175.900 0.087 0.000 0.965 278 Y CA -0.135 58.005 58.100 0.066 0.000 1.205 278 Y CB 1.244 39.738 38.460 0.057 0.000 1.121 278 Y HN 0.467 nan 8.280 nan 0.000 0.507 279 S N 4.511 120.095 115.700 -0.193 0.000 2.461 279 S HA 0.202 4.672 4.470 -0.000 0.000 0.322 279 S C -0.268 174.199 174.600 -0.221 0.000 1.063 279 S CA -0.761 57.389 58.200 -0.084 0.000 1.120 279 S CB -0.005 63.257 63.200 0.103 0.000 0.968 279 S HN 0.774 nan 8.310 nan 0.000 0.467 280 D N 4.832 125.141 120.400 -0.153 0.000 2.615 280 D HA 0.214 4.854 4.640 -0.000 0.000 0.236 280 D C 0.001 176.300 176.300 -0.003 0.000 1.233 280 D CA -0.198 53.736 54.000 -0.109 0.000 0.829 280 D CB -0.230 40.550 40.800 -0.034 0.000 1.024 280 D HN 0.394 nan 8.370 nan 0.000 0.490 281 L N 0.669 121.907 121.223 0.024 0.000 2.334 281 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 281 L C -2.106 174.791 176.870 0.046 0.000 1.013 281 L CA -2.241 52.616 54.840 0.029 0.000 0.816 281 L CB 2.160 44.230 42.059 0.017 0.000 1.278 281 L HN -0.189 nan 8.230 nan 0.000 0.431 282 P HA 0.217 nan 4.420 nan 0.000 0.252 282 P C -0.851 176.454 177.300 0.008 0.000 1.727 282 P CA 0.086 63.211 63.100 0.040 0.000 1.134 282 P CB 0.062 31.777 31.700 0.025 0.000 1.876 283 L N 2.460 123.693 121.223 0.017 0.000 2.376 283 L HA 0.663 5.003 4.340 -0.000 0.000 0.267 283 L C 0.871 177.662 176.870 -0.132 0.000 1.035 283 L CA -1.274 53.486 54.840 -0.134 0.000 0.800 283 L CB 1.660 43.540 42.059 -0.298 0.000 1.290 283 L HN 0.068 nan 8.230 nan 0.000 0.462 284 V N -3.201 116.502 119.914 -0.352 0.000 3.126 284 V HA 0.404 4.524 4.120 -0.000 0.000 0.314 284 V C 0.862 176.542 176.094 -0.690 0.000 1.138 284 V CA -0.065 62.035 62.300 -0.333 0.000 1.034 284 V CB 1.323 33.052 31.823 -0.158 0.000 1.075 284 V HN 0.907 nan 8.190 nan 0.000 0.442 285 S N 0.414 115.743 115.700 -0.619 0.000 2.372 285 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 285 S C 1.801 176.185 174.600 -0.361 0.000 1.044 285 S CA 2.201 60.095 58.200 -0.509 0.000 1.050 285 S CB -1.151 62.014 63.200 -0.058 0.000 0.901 285 S HN 0.986 nan 8.310 nan 0.000 0.447 286 S N 1.973 117.497 115.700 -0.294 0.000 2.419 286 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 286 S C 1.378 175.764 174.600 -0.356 0.000 1.019 286 S CA 1.284 59.331 58.200 -0.256 0.000 0.982 286 S CB -0.624 62.458 63.200 -0.197 0.000 0.789 286 S HN 0.576 nan 8.310 nan 0.000 0.490 287 D N 0.366 120.419 120.400 -0.578 0.000 2.310 287 D HA -0.015 4.625 4.640 -0.000 0.000 0.212 287 D C 0.644 176.430 176.300 -0.856 0.000 0.965 287 D CA 0.773 54.325 54.000 -0.748 0.000 0.879 287 D CB -0.134 40.089 40.800 -0.962 0.000 0.921 287 D HN 0.488 nan 8.370 nan 0.000 0.510 288 F N 0.455 120.228 119.950 -0.295 0.000 2.641 288 F HA 0.215 4.741 4.527 -0.000 0.000 0.302 288 F C 0.904 176.618 175.800 -0.143 0.000 1.098 288 F CA -0.536 57.339 58.000 -0.208 0.000 1.318 288 F CB 0.202 39.066 39.000 -0.227 0.000 1.035 288 F HN -0.476 nan 8.300 nan 0.000 0.551 289 R N 0.679 121.121 120.500 -0.098 0.000 2.484 289 R HA 0.267 4.607 4.340 -0.000 0.000 0.293 289 R C 1.275 177.469 176.300 -0.177 0.000 1.023 289 R CA 0.939 56.970 56.100 -0.115 0.000 1.037 289 R CB 0.055 30.260 30.300 -0.158 0.000 0.951 289 R HN 0.469 nan 8.270 nan 0.000 0.418 290 G N 2.366 111.021 108.800 -0.242 0.000 2.176 290 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 290 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 290 G C 0.262 175.062 174.900 -0.167 0.000 0.979 290 G CA 0.223 44.978 45.100 -0.574 0.000 0.641 290 G HN 0.589 nan 8.290 nan 0.000 0.530 291 T N 1.381 115.991 114.554 0.093 0.000 2.901 291 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 291 T C 1.115 176.030 174.700 0.358 0.000 1.012 291 T CA 0.353 62.578 62.100 0.209 0.000 1.135 291 T CB 1.077 70.091 68.868 0.244 0.000 0.936 291 T HN 0.151 nan 8.240 nan 0.000 0.539 292 D N 1.851 122.437 120.400 0.311 0.000 2.194 292 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 292 D C 0.681 177.085 176.300 0.173 0.000 0.964 292 D CA 0.770 54.936 54.000 0.276 0.000 0.846 292 D CB 0.129 41.052 40.800 0.205 0.000 0.962 292 D HN 0.563 nan 8.370 nan 0.000 0.490 293 E N 0.191 120.484 120.200 0.155 0.000 2.415 293 E HA 0.077 4.427 4.350 -0.000 0.000 0.262 293 E C 1.132 177.812 176.600 0.134 0.000 1.038 293 E CA 0.040 56.511 56.400 0.119 0.000 0.921 293 E CB 0.739 30.503 29.700 0.107 0.000 0.950 293 E HN -0.190 nan 8.360 nan 0.000 0.438 294 S N 0.570 116.329 115.700 0.099 0.000 2.402 294 S HA -0.054 4.415 4.470 -0.000 0.000 0.229 294 S C 0.282 174.937 174.600 0.093 0.000 1.021 294 S CA 0.967 59.227 58.200 0.101 0.000 0.974 294 S CB 0.001 63.231 63.200 0.050 0.000 0.800 294 S HN 0.578 nan 8.310 nan 0.000 0.484 295 S N 0.304 116.047 115.700 0.072 0.000 2.603 295 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 295 S C -1.047 173.584 174.600 0.052 0.000 1.168 295 S CA -0.874 57.356 58.200 0.051 0.000 0.963 295 S CB 0.923 64.114 63.200 -0.014 0.000 1.078 295 S HN 0.190 nan 8.310 nan 0.000 0.477 296 I N 2.762 123.353 120.570 0.035 0.000 2.337 296 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 296 I C -0.415 175.698 176.117 -0.007 0.000 1.041 296 I CA -0.999 60.289 61.300 -0.020 0.000 1.199 296 I CB 1.445 39.316 38.000 -0.215 0.000 1.370 296 I HN 0.444 nan 8.210 nan 0.000 0.470 297 V N 5.382 125.305 119.914 0.014 0.000 2.446 297 V HA -0.041 4.079 4.120 -0.000 0.000 0.276 297 V C 0.642 176.692 176.094 -0.074 0.000 1.030 297 V CA 0.122 62.417 62.300 -0.008 0.000 1.033 297 V CB 0.588 32.455 31.823 0.074 0.000 0.993 297 V HN 0.662 nan 8.190 nan 0.000 0.477 298 D N 4.083 124.460 120.400 -0.039 0.000 2.435 298 D HA 0.073 4.713 4.640 -0.000 0.000 0.230 298 D C 1.305 177.558 176.300 -0.078 0.000 1.215 298 D CA 0.310 54.314 54.000 0.006 0.000 0.947 298 D CB 1.148 42.023 40.800 0.126 0.000 1.048 298 D HN 0.597 nan 8.370 nan 0.000 0.512 299 S N 2.613 118.178 115.700 -0.226 0.000 2.414 299 S HA -0.271 4.199 4.470 -0.000 0.000 0.238 299 S C 2.043 176.609 174.600 -0.056 0.000 1.055 299 S CA 2.117 60.183 58.200 -0.224 0.000 1.174 299 S CB -0.132 62.803 63.200 -0.441 0.000 1.087 299 S HN 0.529 nan 8.310 nan 0.000 0.428 300 S N 0.844 116.523 115.700 -0.034 0.000 2.399 300 S HA -0.148 4.321 4.470 -0.000 0.000 0.235 300 S C 1.665 176.270 174.600 0.009 0.000 1.063 300 S CA 1.882 60.085 58.200 0.006 0.000 1.070 300 S CB -0.615 62.601 63.200 0.026 0.000 0.904 300 S HN 0.563 nan 8.310 nan 0.000 0.456 301 L N 0.589 121.813 121.223 0.002 0.000 2.478 301 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 301 L C 0.877 177.736 176.870 -0.018 0.000 1.140 301 L CA 0.136 54.970 54.840 -0.009 0.000 0.842 301 L CB -0.863 41.181 42.059 -0.025 0.000 0.953 301 L HN 0.141 nan 8.230 nan 0.000 0.452 302 T N 2.759 117.306 114.554 -0.011 0.000 2.946 302 T HA 0.164 4.514 4.350 -0.000 0.000 0.311 302 T C -0.220 174.473 174.700 -0.012 0.000 1.063 302 T CA 0.519 62.615 62.100 -0.007 0.000 1.139 302 T CB 1.072 69.951 68.868 0.019 0.000 0.994 302 T HN -0.025 nan 8.240 nan 0.000 0.547 303 L N 3.932 125.140 121.223 -0.024 0.000 2.562 303 L HA 0.513 4.853 4.340 -0.000 0.000 0.266 303 L C -1.486 175.358 176.870 -0.044 0.000 0.949 303 L CA -0.697 54.126 54.840 -0.029 0.000 0.879 303 L CB 1.924 43.968 42.059 -0.025 0.000 1.278 303 L HN 0.422 nan 8.230 nan 0.000 0.404 304 V N 5.956 125.840 119.914 -0.051 0.000 2.357 304 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 304 V C 0.282 176.345 176.094 -0.052 0.000 1.018 304 V CA -0.474 61.783 62.300 -0.070 0.000 0.841 304 V CB 1.705 33.469 31.823 -0.099 0.000 0.991 304 V HN 0.673 nan 8.190 nan 0.000 0.437 305 M N 3.317 122.889 119.600 -0.048 0.000 2.129 305 M HA 0.308 4.788 4.480 -0.000 0.000 0.348 305 M C 0.427 176.707 176.300 -0.034 0.000 1.116 305 M CA -0.087 55.192 55.300 -0.035 0.000 1.022 305 M CB 0.226 32.808 32.600 -0.029 0.000 1.599 305 M HN 0.890 nan 8.290 nan 0.000 0.449 306 D N 2.776 123.160 120.400 -0.028 0.000 2.686 306 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 306 D C 1.116 177.398 176.300 -0.030 0.000 1.160 306 D CA 1.803 55.789 54.000 -0.024 0.000 0.645 306 D CB -0.597 40.192 40.800 -0.018 0.000 1.039 306 D HN 1.113 nan 8.370 nan 0.000 0.423 307 G N 0.901 109.677 108.800 -0.041 0.000 2.530 307 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.247 307 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.247 307 G C 0.721 175.579 174.900 -0.070 0.000 1.067 307 G CA 1.199 46.269 45.100 -0.051 0.000 0.650 307 G HN 0.826 nan 8.290 nan 0.000 0.531 308 D N -0.953 119.414 120.400 -0.056 0.000 2.520 308 D HA 0.270 4.910 4.640 -0.000 0.000 0.223 308 D C 0.791 177.059 176.300 -0.053 0.000 1.186 308 D CA -0.306 53.661 54.000 -0.056 0.000 0.821 308 D CB -0.116 40.671 40.800 -0.022 0.000 1.072 308 D HN 0.428 nan 8.370 nan 0.000 0.518 309 L N 2.797 123.988 121.223 -0.054 0.000 2.321 309 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 309 L C -0.455 176.380 176.870 -0.059 0.000 1.050 309 L CA -0.671 54.143 54.840 -0.044 0.000 0.893 309 L CB 0.724 42.764 42.059 -0.031 0.000 1.272 309 L HN -0.029 nan 8.230 nan 0.000 0.435 310 V N 2.560 122.433 119.914 -0.069 0.000 2.539 310 V HA 0.558 4.678 4.120 -0.000 0.000 0.292 310 V C -0.246 175.820 176.094 -0.047 0.000 1.045 310 V CA -0.831 61.422 62.300 -0.078 0.000 0.945 310 V CB 1.766 33.515 31.823 -0.123 0.000 0.993 310 V HN 0.760 nan 8.190 nan 0.000 0.464 311 K N 3.285 123.658 120.400 -0.045 0.000 2.345 311 K HA 0.781 5.101 4.320 -0.000 0.000 0.255 311 K C -1.840 174.739 176.600 -0.035 0.000 0.934 311 K CA -0.633 55.631 56.287 -0.038 0.000 0.801 311 K CB 2.177 34.654 32.500 -0.038 0.000 1.137 311 K HN 0.732 nan 8.250 nan 0.000 0.424 312 V N 5.319 125.211 119.914 -0.036 0.000 2.709 312 V HA 0.461 4.581 4.120 -0.000 0.000 0.308 312 V C -0.705 175.347 176.094 -0.070 0.000 1.062 312 V CA -0.999 61.280 62.300 -0.035 0.000 0.901 312 V CB 1.897 33.716 31.823 -0.006 0.000 1.003 312 V HN 0.679 nan 8.190 nan 0.000 0.425 313 I N 3.614 124.125 120.570 -0.099 0.000 2.404 313 I HA 0.813 4.983 4.170 -0.000 0.000 0.293 313 I C 0.209 176.202 176.117 -0.206 0.000 0.992 313 I CA -0.415 60.775 61.300 -0.184 0.000 1.149 313 I CB 1.504 39.365 38.000 -0.232 0.000 1.315 313 I HN 0.759 nan 8.210 nan 0.000 0.446 314 A N 6.448 129.127 122.820 -0.236 0.000 2.408 314 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 314 A C -1.565 175.951 177.584 -0.114 0.000 1.040 314 A CA -0.557 51.386 52.037 -0.157 0.000 0.707 314 A CB 0.724 19.686 19.000 -0.064 0.000 1.235 314 A HN 0.620 nan 8.150 nan 0.000 0.418 315 W N 0.941 122.176 121.300 -0.107 0.000 2.253 315 W HA 0.651 5.311 4.660 -0.000 0.000 0.348 315 W C -0.183 176.404 176.519 0.114 0.000 1.229 315 W CA 0.420 57.714 57.345 -0.086 0.000 1.335 315 W CB 0.736 29.880 29.460 -0.526 0.000 1.165 315 W HN 0.713 nan 8.180 nan 0.000 0.631 316 Y N -1.402 118.989 120.300 0.151 0.000 2.521 316 Y HA 0.247 4.797 4.550 -0.000 0.000 0.328 316 Y C -1.240 174.738 175.900 0.129 0.000 1.151 316 Y CA -2.385 55.779 58.100 0.107 0.000 1.054 316 Y CB 0.447 38.961 38.460 0.090 0.000 1.338 316 Y HN 0.347 nan 8.280 nan 0.000 0.453 317 D N 3.548 124.062 120.400 0.188 0.000 2.422 317 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 317 D C 0.724 177.115 176.300 0.151 0.000 1.190 317 D CA 0.081 54.150 54.000 0.116 0.000 0.905 317 D CB 0.454 41.392 40.800 0.229 0.000 1.034 317 D HN 0.818 nan 8.370 nan 0.000 0.507 318 N N 2.897 121.571 118.700 -0.043 0.000 2.417 318 N HA -0.202 4.538 4.740 -0.000 0.000 0.187 318 N C 0.786 176.398 175.510 0.170 0.000 1.027 318 N CA 1.004 54.110 53.050 0.093 0.000 0.891 318 N CB 0.210 38.638 38.487 -0.099 0.000 0.956 318 N HN 0.552 nan 8.380 nan 0.000 0.442 319 E N -0.441 119.860 120.200 0.168 0.000 2.094 319 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 319 E C 1.635 178.412 176.600 0.294 0.000 0.950 319 E CA -0.076 56.452 56.400 0.212 0.000 0.842 319 E CB -0.197 29.603 29.700 0.167 0.000 0.816 319 E HN 0.331 nan 8.360 nan 0.000 0.465 320 W N 1.684 123.045 121.300 0.101 0.000 2.407 320 W HA -0.027 4.633 4.660 -0.000 0.000 0.305 320 W C 1.900 178.488 176.519 0.114 0.000 1.196 320 W CA 1.803 59.200 57.345 0.086 0.000 1.311 320 W CB -0.306 29.178 29.460 0.040 0.000 1.135 320 W HN 0.102 nan 8.180 nan 0.000 0.514 321 G N -0.129 108.861 108.800 0.316 0.000 2.446 321 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.217 321 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.217 321 G C 1.347 176.322 174.900 0.124 0.000 1.168 321 G CA 1.259 46.487 45.100 0.213 0.000 0.771 321 G HN 0.407 nan 8.290 nan 0.000 0.551 322 Y N 2.129 122.484 120.300 0.091 0.000 2.128 322 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 322 Y C 3.058 178.963 175.900 0.009 0.000 1.154 322 Y CA 1.951 60.094 58.100 0.072 0.000 1.149 322 Y CB -0.250 38.282 38.460 0.120 0.000 0.976 322 Y HN 0.223 nan 8.280 nan 0.000 0.505 323 S N 0.127 115.832 115.700 0.008 0.000 2.419 323 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 323 S C 1.767 176.215 174.600 -0.253 0.000 1.016 323 S CA 1.053 59.194 58.200 -0.097 0.000 0.974 323 S CB -0.230 62.944 63.200 -0.043 0.000 0.786 323 S HN 0.516 nan 8.310 nan 0.000 0.492 324 Q N 0.746 120.340 119.800 -0.343 0.000 2.167 324 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 324 Q C 2.113 177.985 176.000 -0.214 0.000 0.970 324 Q CA 0.796 56.401 55.803 -0.331 0.000 0.855 324 Q CB -0.148 28.409 28.738 -0.302 0.000 0.911 324 Q HN 0.356 nan 8.270 nan 0.000 0.438 325 R N 0.129 120.497 120.500 -0.220 0.000 2.090 325 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 325 R C 2.318 178.477 176.300 -0.235 0.000 1.110 325 R CA 1.050 57.022 56.100 -0.214 0.000 0.973 325 R CB -1.171 28.988 30.300 -0.236 0.000 0.869 325 R HN 0.300 nan 8.270 nan 0.000 0.440 326 V N -0.195 119.543 119.914 -0.293 0.000 2.548 326 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 326 V C 2.092 178.201 176.094 0.026 0.000 1.055 326 V CA 1.345 63.545 62.300 -0.167 0.000 1.065 326 V CB -0.304 31.417 31.823 -0.170 0.000 0.681 326 V HN -0.023 nan 8.190 nan 0.000 0.462 327 V N 1.037 120.973 119.914 0.037 0.000 2.407 327 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 327 V C 2.514 178.579 176.094 -0.047 0.000 1.055 327 V CA 2.483 64.786 62.300 0.005 0.000 1.049 327 V CB -0.864 30.818 31.823 -0.236 0.000 0.662 327 V HN 0.565 nan 8.190 nan 0.000 0.455 328 D N -0.214 120.129 120.400 -0.095 0.000 2.097 328 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 328 D C 1.920 178.138 176.300 -0.138 0.000 0.989 328 D CA 1.113 55.050 54.000 -0.106 0.000 0.827 328 D CB -0.323 40.413 40.800 -0.106 0.000 0.966 328 D HN 0.324 nan 8.370 nan 0.000 0.456 329 L N 0.766 121.895 121.223 -0.157 0.000 2.083 329 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 329 L C 2.032 178.750 176.870 -0.254 0.000 1.083 329 L CA 1.705 56.405 54.840 -0.234 0.000 0.752 329 L CB -0.815 41.128 42.059 -0.194 0.000 0.899 329 L HN -0.021 nan 8.230 nan 0.000 0.433 330 A N -1.050 121.685 122.820 -0.142 0.000 1.930 330 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 330 A C 2.148 179.659 177.584 -0.121 0.000 1.175 330 A CA 1.479 53.449 52.037 -0.112 0.000 0.627 330 A CB -0.491 18.508 19.000 -0.002 0.000 0.815 330 A HN 0.505 nan 8.150 nan 0.000 0.443 331 E N -0.168 119.971 120.200 -0.102 0.000 2.106 331 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 331 E C 2.039 178.561 176.600 -0.130 0.000 0.984 331 E CA 0.671 57.019 56.400 -0.087 0.000 0.806 331 E CB -0.449 29.214 29.700 -0.061 0.000 0.750 331 E HN 0.646 nan 8.360 nan 0.000 0.458 332 L N 0.515 121.616 121.223 -0.204 0.000 2.017 332 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 332 L C 2.306 178.993 176.870 -0.305 0.000 1.073 332 L CA 1.523 56.199 54.840 -0.273 0.000 0.745 332 L CB -0.363 41.443 42.059 -0.422 0.000 0.894 332 L HN 0.057 nan 8.230 nan 0.000 0.432 333 A N -0.304 122.284 122.820 -0.386 0.000 1.940 333 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 333 A C 2.382 179.921 177.584 -0.075 0.000 1.176 333 A CA 1.727 53.645 52.037 -0.198 0.000 0.631 333 A CB -0.721 18.200 19.000 -0.132 0.000 0.814 333 A HN 0.575 nan 8.150 nan 0.000 0.446 334 A N -0.541 122.218 122.820 -0.102 0.000 1.968 334 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 334 A C 2.223 179.759 177.584 -0.079 0.000 1.169 334 A CA 1.269 53.255 52.037 -0.085 0.000 0.638 334 A CB -0.371 18.587 19.000 -0.069 0.000 0.812 334 A HN 0.534 nan 8.150 nan 0.000 0.446 335 R N -0.850 119.608 120.500 -0.071 0.000 2.115 335 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 335 R C 0.983 177.255 176.300 -0.047 0.000 1.100 335 R CA 1.244 57.313 56.100 -0.052 0.000 0.980 335 R CB -0.077 30.196 30.300 -0.044 0.000 0.875 335 R HN 0.187 nan 8.270 nan 0.000 0.445 336 K N 0.105 120.485 120.400 -0.033 0.000 2.410 336 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 336 K C 0.100 176.578 176.600 -0.203 0.000 1.023 336 K CA -0.058 56.218 56.287 -0.018 0.000 1.149 336 K CB 0.879 33.472 32.500 0.155 0.000 0.859 336 K HN -0.096 nan 8.250 nan 0.000 0.514 337 S N -0.173 115.351 115.700 -0.294 0.000 2.585 337 S HA 0.434 4.904 4.470 -0.000 0.000 0.273 337 S C 0.724 175.069 174.600 -0.426 0.000 1.339 337 S CA -0.529 57.303 58.200 -0.613 0.000 1.028 337 S CB 0.454 63.473 63.200 -0.301 0.000 0.906 337 S HN 0.394 nan 8.310 nan 0.000 0.528 338 G N 0.000 108.544 108.800 -0.426 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.055 45.100 -0.076 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925