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 3mhh_1_A DATA FIRST_RESID -1 DATA SEQUENCE AAMSICPHIQ QVFQNEKSKD GVLKTCNAAR YILNHSVPKE KFLNTMKCGT DATA SEQUENCE CHEINSGATF MCLQCGFCGC WNHSHFLSHS KQIGHIFGIN SNNGLLFCFK DATA SEQUENCE CEDYIGNIDL INDAILAKYW DDVCTKTMVP SMERRDGLSG LINMGSTCFM DATA SEQUENCE SSILQCLIHN PYFIRHSMSQ IHSNNCKVRS PDKCFSCALD KIVHELYGAL DATA SEQUENCE NTXXXXXXXT STNRQTGFIY LLTCAWKINX XXXXXSQQDA HEFWQFIINQ DATA SEQUENCE IHQSYVLDLP NAKEVSRANN KQCECIVHTV FEGSLESSIV XXXXQNNSKT DATA SEQUENCE TIDPFLDLSL DIKDKKKLYE CLDSFHKKEQ XXXXXXXXGE CNXXXXAIKQ DATA SEQUENCE LGIHKLPSVL VLQLKRFEHL LNGSNRKLDD FIEFPTYLNM KNYCSXXXXX DATA SEQUENCE XXXXXXKVPD IIYELIGIVS HKGTVNEGHY IAFCKISGGQ WFKFNDSMVS DATA SEQUENCE SISQEEVLKE QAYLLFYTIR QVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.590 177.584 0.011 0.000 1.274 -1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 -1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 0 A N 0.718 123.545 122.820 0.012 0.000 1.859 0 A HA 0.449 4.758 4.320 -0.018 0.000 0.212 0 A C 1.153 178.742 177.584 0.009 0.000 1.238 0 A CA 0.754 52.798 52.037 0.011 0.000 0.613 0 A CB -0.268 18.740 19.000 0.012 0.000 0.904 0 A HN 0.583 nan 8.150 nan 0.000 0.457 1 M N 1.266 120.873 119.600 0.011 0.000 2.238 1 M HA 0.212 4.681 4.480 -0.018 0.000 0.350 1 M C 0.107 176.411 176.300 0.005 0.000 1.321 1 M CA 0.231 55.537 55.300 0.010 0.000 1.097 1 M CB 0.836 33.444 32.600 0.014 0.000 1.713 1 M HN 0.349 nan 8.290 nan 0.000 0.455 2 S N 2.208 117.907 115.700 -0.001 0.000 2.767 2 S HA 0.768 5.227 4.470 -0.018 0.000 0.300 2 S C -0.603 173.988 174.600 -0.015 0.000 1.123 2 S CA -0.734 57.460 58.200 -0.009 0.000 0.992 2 S CB 1.069 64.259 63.200 -0.016 0.000 1.138 2 S HN 0.461 nan 8.310 nan 0.000 0.550 3 I N 1.210 121.765 120.570 -0.025 0.000 2.525 3 I HA 0.348 4.508 4.170 -0.018 0.000 0.301 3 I C 0.292 176.374 176.117 -0.058 0.000 0.992 3 I CA -0.485 60.792 61.300 -0.038 0.000 1.162 3 I CB 1.089 39.066 38.000 -0.038 0.000 1.332 3 I HN 0.668 nan 8.210 nan 0.000 0.458 4 C N 8.859 128.125 119.300 -0.057 0.000 2.409 4 C HA 0.070 4.520 4.460 -0.018 0.000 0.398 4 C C -0.686 174.238 174.990 -0.110 0.000 1.507 4 C CA -0.792 58.199 59.018 -0.045 0.000 1.460 4 C CB -0.360 27.397 27.740 0.028 0.000 2.472 4 C HN 0.685 nan 8.230 nan 0.000 0.614 5 P HA -0.082 nan 4.420 nan 0.000 0.226 5 P C 0.714 177.865 177.300 -0.247 0.000 1.153 5 P CA 1.658 64.595 63.100 -0.272 0.000 0.777 5 P CB -0.078 31.412 31.700 -0.350 0.000 0.794 6 H N -0.706 118.395 119.070 0.052 0.000 2.333 6 H HA -0.016 4.529 4.556 -0.018 0.000 0.302 6 H C 1.991 177.429 175.328 0.184 0.000 1.075 6 H CA 0.718 56.852 56.048 0.143 0.000 1.348 6 H CB -0.782 29.085 29.762 0.175 0.000 1.393 6 H HN -0.001 nan 8.280 nan 0.000 0.509 7 I N 1.141 121.814 120.570 0.172 0.000 2.286 7 I HA -0.240 3.920 4.170 -0.018 0.000 0.248 7 I C 1.975 177.861 176.117 -0.386 0.000 1.115 7 I CA 1.414 62.517 61.300 -0.328 0.000 1.392 7 I CB -0.357 37.252 38.000 -0.652 0.000 1.065 7 I HN 0.260 nan 8.210 nan 0.000 0.418 8 Q N -0.376 119.302 119.800 -0.204 0.000 2.061 8 Q HA -0.294 4.035 4.340 -0.018 0.000 0.204 8 Q C 2.263 178.286 176.000 0.038 0.000 0.984 8 Q CA 2.019 57.775 55.803 -0.079 0.000 0.846 8 Q CB -0.320 28.386 28.738 -0.054 0.000 0.902 8 Q HN 0.632 nan 8.270 nan 0.000 0.421 9 Q N 0.316 120.139 119.800 0.037 0.000 2.030 9 Q HA -0.178 4.152 4.340 -0.018 0.000 0.204 9 Q C 2.204 178.279 176.000 0.126 0.000 0.986 9 Q CA 1.948 57.797 55.803 0.076 0.000 0.843 9 Q CB -0.207 28.579 28.738 0.079 0.000 0.904 9 Q HN 0.361 nan 8.270 nan 0.000 0.420 10 V N -0.432 119.575 119.914 0.156 0.000 2.490 10 V HA -0.189 3.920 4.120 -0.018 0.000 0.250 10 V C 1.673 177.952 176.094 0.308 0.000 1.061 10 V CA 1.603 64.027 62.300 0.206 0.000 1.064 10 V CB -0.677 31.277 31.823 0.219 0.000 0.670 10 V HN 0.457 nan 8.190 nan 0.000 0.461 11 F N -0.154 119.793 119.950 -0.004 0.000 2.802 11 F HA 0.024 4.540 4.527 -0.018 0.000 0.300 11 F C 2.402 178.201 175.800 -0.001 0.000 1.168 11 F CA 0.541 58.530 58.000 -0.019 0.000 1.433 11 F CB 0.114 39.092 39.000 -0.036 0.000 1.115 11 F HN 0.282 nan 8.300 nan 0.000 0.582 12 Q N -0.074 119.828 119.800 0.169 0.000 2.311 12 Q HA -0.103 4.226 4.340 -0.018 0.000 0.203 12 Q C 0.417 176.449 176.000 0.054 0.000 0.954 12 Q CA 0.450 56.309 55.803 0.092 0.000 0.885 12 Q CB -0.013 28.771 28.738 0.077 0.000 0.963 12 Q HN 0.304 nan 8.270 nan 0.000 0.471 13 N N 0.484 119.217 118.700 0.054 0.000 2.425 13 N HA -0.002 4.727 4.740 -0.018 0.000 0.268 13 N C 0.510 176.008 175.510 -0.019 0.000 0.991 13 N CA -0.119 52.944 53.050 0.022 0.000 0.931 13 N CB 0.893 39.400 38.487 0.035 0.000 1.130 13 N HN -0.097 nan 8.380 nan 0.000 0.493 14 E N 2.784 122.961 120.200 -0.037 0.000 2.031 14 E HA -0.195 4.145 4.350 -0.018 0.000 0.193 14 E C 0.960 177.510 176.600 -0.083 0.000 0.994 14 E CA 1.402 57.756 56.400 -0.076 0.000 0.800 14 E CB -0.021 29.646 29.700 -0.055 0.000 0.752 14 E HN 0.645 nan 8.360 nan 0.000 0.447 15 K N 0.556 120.927 120.400 -0.048 0.000 2.160 15 K HA -0.078 4.232 4.320 -0.018 0.000 0.206 15 K C 2.322 178.899 176.600 -0.038 0.000 1.047 15 K CA 1.295 57.558 56.287 -0.041 0.000 0.930 15 K CB -0.073 32.415 32.500 -0.020 0.000 0.720 15 K HN -0.059 nan 8.250 nan 0.000 0.450 16 S N 0.794 116.481 115.700 -0.023 0.000 2.387 16 S HA -0.091 4.368 4.470 -0.018 0.000 0.226 16 S C 1.788 176.371 174.600 -0.029 0.000 1.026 16 S CA 0.846 59.050 58.200 0.008 0.000 0.972 16 S CB 0.011 63.246 63.200 0.058 0.000 0.814 16 S HN 0.266 nan 8.310 nan 0.000 0.477 17 K N 1.177 121.484 120.400 -0.155 0.000 2.026 17 K HA -0.146 4.163 4.320 -0.018 0.000 0.208 17 K C 1.200 177.603 176.600 -0.328 0.000 1.048 17 K CA 1.604 57.609 56.287 -0.470 0.000 0.929 17 K CB -0.239 31.844 32.500 -0.694 0.000 0.713 17 K HN 0.223 nan 8.250 nan 0.000 0.439 18 D N -0.408 119.867 120.400 -0.209 0.000 2.178 18 D HA -0.112 4.518 4.640 -0.018 0.000 0.201 18 D C 1.780 178.027 176.300 -0.089 0.000 0.980 18 D CA 1.251 55.163 54.000 -0.145 0.000 0.842 18 D CB -0.331 40.404 40.800 -0.108 0.000 0.948 18 D HN 0.462 nan 8.370 nan 0.000 0.472 19 G N 0.659 109.425 108.800 -0.057 0.000 2.403 19 G HA2 -0.129 3.820 3.960 -0.018 0.000 0.216 19 G HA3 -0.129 3.820 3.960 -0.018 0.000 0.216 19 G C 1.867 176.771 174.900 0.007 0.000 1.154 19 G CA 0.353 45.444 45.100 -0.016 0.000 0.784 19 G HN 0.212 nan 8.290 nan 0.000 0.538 20 V N 0.870 120.796 119.914 0.019 0.000 2.307 20 V HA -0.103 4.006 4.120 -0.018 0.000 0.245 20 V C 2.897 179.010 176.094 0.032 0.000 1.045 20 V CA 1.408 63.741 62.300 0.055 0.000 1.024 20 V CB -0.453 31.454 31.823 0.140 0.000 0.651 20 V HN 0.312 nan 8.190 nan 0.000 0.449 21 L N -0.044 121.172 121.223 -0.011 0.000 2.046 21 L HA -0.223 4.106 4.340 -0.018 0.000 0.208 21 L C 2.578 179.435 176.870 -0.021 0.000 1.077 21 L CA 2.065 56.886 54.840 -0.032 0.000 0.747 21 L CB -0.573 41.423 42.059 -0.104 0.000 0.896 21 L HN 0.332 nan 8.230 nan 0.000 0.432 22 K N -0.424 119.960 120.400 -0.027 0.000 2.063 22 K HA -0.181 4.128 4.320 -0.018 0.000 0.208 22 K C 1.915 178.520 176.600 0.009 0.000 1.048 22 K CA 1.954 58.230 56.287 -0.019 0.000 0.928 22 K CB -0.085 32.399 32.500 -0.027 0.000 0.713 22 K HN 0.205 nan 8.250 nan 0.000 0.442 23 T N 0.250 114.821 114.554 0.028 0.000 2.821 23 T HA -0.128 4.211 4.350 -0.018 0.000 0.267 23 T C 2.064 176.806 174.700 0.070 0.000 1.046 23 T CA 1.252 63.387 62.100 0.057 0.000 1.139 23 T CB -0.454 68.461 68.868 0.078 0.000 0.871 23 T HN 0.347 nan 8.240 nan 0.000 0.454 24 C N 1.992 121.327 119.300 0.060 0.000 2.432 24 C HA -0.055 4.394 4.460 -0.018 0.000 0.277 24 C C 2.826 177.854 174.990 0.064 0.000 1.249 24 C CA 0.387 59.443 59.018 0.064 0.000 1.725 24 C CB -1.213 26.553 27.740 0.044 0.000 2.028 24 C HN 0.553 nan 8.230 nan 0.000 0.477 25 N N 1.212 119.941 118.700 0.048 0.000 2.149 25 N HA -0.106 4.623 4.740 -0.018 0.000 0.188 25 N C 1.821 177.390 175.510 0.098 0.000 1.019 25 N CA 1.764 54.851 53.050 0.062 0.000 0.857 25 N CB -0.557 37.948 38.487 0.029 0.000 0.997 25 N HN 0.573 nan 8.380 nan 0.000 0.426 26 A N 0.957 123.821 122.820 0.074 0.000 1.855 26 A HA 0.040 4.349 4.320 -0.018 0.000 0.215 26 A C 2.392 180.058 177.584 0.138 0.000 1.191 26 A CA 1.980 54.070 52.037 0.087 0.000 0.613 26 A CB -0.937 18.095 19.000 0.052 0.000 0.829 26 A HN 0.311 nan 8.150 nan 0.000 0.442 27 A N -0.260 122.629 122.820 0.114 0.000 1.902 27 A HA -0.179 4.131 4.320 -0.018 0.000 0.217 27 A C 2.260 179.907 177.584 0.105 0.000 1.181 27 A CA 1.658 53.760 52.037 0.109 0.000 0.623 27 A CB -0.469 18.594 19.000 0.106 0.000 0.818 27 A HN 0.551 nan 8.150 nan 0.000 0.443 28 R N -2.383 118.182 120.500 0.108 0.000 2.092 28 R HA -0.115 4.214 4.340 -0.018 0.000 0.231 28 R C 2.161 178.535 176.300 0.122 0.000 1.119 28 R CA 1.545 57.699 56.100 0.089 0.000 0.970 28 R CB -0.507 29.840 30.300 0.079 0.000 0.864 28 R HN 0.694 nan 8.270 nan 0.000 0.440 29 Y N 1.474 121.810 120.300 0.060 0.000 2.128 29 Y HA -0.215 4.325 4.550 -0.018 0.000 0.284 29 Y C 1.984 177.970 175.900 0.142 0.000 1.154 29 Y CA 1.562 59.716 58.100 0.091 0.000 1.149 29 Y CB -0.168 38.288 38.460 -0.006 0.000 0.976 29 Y HN -0.065 nan 8.280 nan 0.000 0.505 30 I N -0.218 120.466 120.570 0.190 0.000 2.226 30 I HA -0.351 3.808 4.170 -0.018 0.000 0.245 30 I C 2.184 178.310 176.117 0.014 0.000 1.100 30 I CA 1.371 62.734 61.300 0.105 0.000 1.374 30 I CB -0.416 37.652 38.000 0.114 0.000 1.057 30 I HN 0.267 nan 8.210 nan 0.000 0.413 31 L N 0.103 121.326 121.223 0.000 0.000 2.131 31 L HA -0.191 4.138 4.340 -0.018 0.000 0.210 31 L C 1.655 178.461 176.870 -0.108 0.000 1.092 31 L CA 1.388 56.194 54.840 -0.056 0.000 0.759 31 L CB -0.686 41.342 42.059 -0.052 0.000 0.903 31 L HN 0.266 nan 8.230 nan 0.000 0.435 32 N N -1.568 117.060 118.700 -0.119 0.000 2.461 32 N HA -0.035 4.694 4.740 -0.018 0.000 0.188 32 N C 0.560 175.741 175.510 -0.548 0.000 1.134 32 N CA 0.543 53.430 53.050 -0.271 0.000 0.878 32 N CB 0.208 38.547 38.487 -0.246 0.000 0.972 32 N HN 0.326 nan 8.380 nan 0.000 0.456 33 H N -1.813 117.085 119.070 -0.286 0.000 2.750 33 H HA 0.337 4.882 4.556 -0.018 0.000 0.239 33 H C -0.574 174.672 175.328 -0.137 0.000 1.210 33 H CA -0.121 55.776 56.048 -0.253 0.000 0.936 33 H CB 0.526 30.037 29.762 -0.419 0.000 2.074 33 H HN -0.062 nan 8.280 nan 0.000 0.622 34 S N 2.016 117.680 115.700 -0.060 0.000 2.478 34 S HA 0.275 4.735 4.470 -0.018 0.000 0.312 34 S C 0.649 175.205 174.600 -0.073 0.000 1.094 34 S CA -0.707 57.466 58.200 -0.045 0.000 1.081 34 S CB 2.379 65.546 63.200 -0.055 0.000 1.007 34 S HN 0.275 nan 8.310 nan 0.000 0.475 35 V N 2.604 122.492 119.914 -0.043 0.000 2.963 35 V HA 0.262 4.371 4.120 -0.018 0.000 0.306 35 V C -1.918 174.147 176.094 -0.048 0.000 1.077 35 V CA -1.189 61.087 62.300 -0.040 0.000 1.124 35 V CB -0.220 31.597 31.823 -0.009 0.000 0.987 35 V HN 0.527 nan 8.190 nan 0.000 0.487 36 P HA -0.167 nan 4.420 nan 0.000 0.217 36 P C 1.611 178.954 177.300 0.071 0.000 1.158 36 P CA 2.028 65.100 63.100 -0.048 0.000 0.887 36 P CB 0.031 31.767 31.700 0.061 0.000 0.792 37 K N -0.676 119.808 120.400 0.139 0.000 2.057 37 K HA -0.141 4.168 4.320 -0.018 0.000 0.206 37 K C 2.059 178.741 176.600 0.135 0.000 1.050 37 K CA 1.121 57.522 56.287 0.191 0.000 0.935 37 K CB -0.335 32.230 32.500 0.110 0.000 0.715 37 K HN 0.165 nan 8.250 nan 0.000 0.439 38 E N 0.983 121.218 120.200 0.060 0.000 2.077 38 E HA -0.196 4.143 4.350 -0.018 0.000 0.193 38 E C 1.916 178.523 176.600 0.012 0.000 0.989 38 E CA 1.074 57.496 56.400 0.037 0.000 0.800 38 E CB -0.051 29.660 29.700 0.019 0.000 0.746 38 E HN 0.250 nan 8.360 nan 0.000 0.452 39 K N -0.077 120.287 120.400 -0.059 0.000 2.057 39 K HA -0.130 4.179 4.320 -0.018 0.000 0.207 39 K C 2.106 178.623 176.600 -0.138 0.000 1.049 39 K CA 1.039 57.236 56.287 -0.150 0.000 0.931 39 K CB -0.136 32.190 32.500 -0.290 0.000 0.714 39 K HN -0.044 nan 8.250 nan 0.000 0.440 40 F N 1.115 121.054 119.950 -0.017 0.000 2.102 40 F HA -0.140 4.376 4.527 -0.018 0.000 0.298 40 F C 2.014 177.809 175.800 -0.009 0.000 1.105 40 F CA 1.132 59.122 58.000 -0.016 0.000 1.239 40 F CB -0.356 38.636 39.000 -0.013 0.000 0.991 40 F HN -0.028 nan 8.300 nan 0.000 0.474 41 L N -0.485 120.857 121.223 0.198 0.000 2.395 41 L HA -0.105 4.224 4.340 -0.018 0.000 0.218 41 L C 1.328 178.242 176.870 0.074 0.000 1.130 41 L CA 0.792 55.702 54.840 0.118 0.000 0.826 41 L CB -0.376 41.738 42.059 0.091 0.000 0.941 41 L HN 0.207 nan 8.230 nan 0.000 0.451 42 N N -1.809 116.923 118.700 0.054 0.000 2.257 42 N HA 0.004 4.733 4.740 -0.018 0.000 0.200 42 N C 1.529 177.047 175.510 0.013 0.000 1.163 42 N CA 1.176 54.245 53.050 0.032 0.000 0.891 42 N CB 0.678 39.184 38.487 0.031 0.000 1.067 42 N HN 0.256 nan 8.380 nan 0.000 0.497 43 T N -3.026 111.527 114.554 -0.002 0.000 3.004 43 T HA 0.375 4.714 4.350 -0.018 0.000 0.266 43 T C 1.023 175.703 174.700 -0.033 0.000 0.986 43 T CA -0.119 61.967 62.100 -0.023 0.000 0.902 43 T CB 0.183 69.025 68.868 -0.043 0.000 1.118 43 T HN -0.113 nan 8.240 nan 0.000 0.522 44 M N 0.795 120.396 119.600 0.003 0.000 2.603 44 M HA 0.448 4.918 4.480 -0.018 0.000 0.380 44 M C -0.338 176.000 176.300 0.064 0.000 1.158 44 M CA -0.393 54.925 55.300 0.030 0.000 0.921 44 M CB 0.966 33.620 32.600 0.090 0.000 1.417 44 M HN -0.029 nan 8.290 nan 0.000 0.523 45 K N 0.944 121.365 120.400 0.036 0.000 2.394 45 K HA 0.360 4.669 4.320 -0.018 0.000 0.260 45 K C -0.904 175.683 176.600 -0.022 0.000 0.967 45 K CA -0.418 55.894 56.287 0.041 0.000 0.855 45 K CB 1.355 33.892 32.500 0.063 0.000 1.101 45 K HN 0.245 nan 8.250 nan 0.000 0.433 46 C N 4.731 124.017 119.300 -0.024 0.000 2.632 46 C HA 0.408 4.858 4.460 -0.018 0.000 0.415 46 C C 1.802 176.670 174.990 -0.203 0.000 1.332 46 C CA 0.232 59.184 59.018 -0.110 0.000 1.874 46 C CB -0.716 27.026 27.740 0.003 0.000 2.596 46 C HN 1.048 nan 8.230 nan 0.000 0.590 47 G N 4.250 112.859 108.800 -0.319 0.000 2.471 47 G HA2 -0.073 3.876 3.960 -0.018 0.000 0.219 47 G HA3 -0.073 3.876 3.960 -0.018 0.000 0.219 47 G C 1.303 176.049 174.900 -0.258 0.000 1.125 47 G CA 1.443 46.442 45.100 -0.167 0.000 0.775 47 G HN 0.780 nan 8.290 nan 0.000 0.548 48 T N 0.089 114.461 114.554 -0.304 0.000 2.904 48 T HA -0.107 4.232 4.350 -0.018 0.000 0.243 48 T C 2.479 176.753 174.700 -0.710 0.000 1.024 48 T CA 1.255 63.063 62.100 -0.487 0.000 1.158 48 T CB -0.424 68.053 68.868 -0.653 0.000 0.867 48 T HN 0.540 nan 8.240 nan 0.000 0.429 49 C N 0.888 119.859 119.300 -0.547 0.000 2.696 49 C HA 0.325 4.775 4.460 -0.018 0.000 0.264 49 C C 1.046 175.970 174.990 -0.109 0.000 1.288 49 C CA -0.516 58.359 59.018 -0.238 0.000 1.717 49 C CB -1.415 26.368 27.740 0.072 0.000 1.893 49 C HN 0.695 nan 8.230 nan 0.000 0.577 50 H N 0.218 119.297 119.070 0.015 0.000 3.010 50 H HA -0.151 4.395 4.556 -0.018 0.000 0.272 50 H C 0.003 175.358 175.328 0.044 0.000 1.151 50 H CA 1.622 57.683 56.048 0.021 0.000 1.159 50 H CB -2.097 27.671 29.762 0.011 0.000 1.295 50 H HN 0.739 nan 8.280 nan 0.000 0.344 51 E N 0.745 121.025 120.200 0.133 0.000 2.343 51 E HA 0.299 4.638 4.350 -0.018 0.000 0.269 51 E C 0.801 177.456 176.600 0.092 0.000 1.047 51 E CA -0.714 55.758 56.400 0.121 0.000 0.874 51 E CB 1.036 30.828 29.700 0.153 0.000 1.033 51 E HN 0.089 nan 8.360 nan 0.000 0.409 52 I N 2.387 122.998 120.570 0.069 0.000 2.395 52 I HA 0.036 4.196 4.170 -0.018 0.000 0.289 52 I C 0.512 176.667 176.117 0.063 0.000 1.023 52 I CA 0.068 61.408 61.300 0.066 0.000 1.350 52 I CB 0.141 38.150 38.000 0.015 0.000 1.409 52 I HN 0.738 nan 8.210 nan 0.000 0.507 53 N N 2.410 121.160 118.700 0.082 0.000 2.735 53 N HA -0.191 4.538 4.740 -0.018 0.000 0.248 53 N C 0.172 175.706 175.510 0.041 0.000 1.083 53 N CA 0.629 53.718 53.050 0.064 0.000 0.703 53 N CB -0.589 37.942 38.487 0.073 0.000 1.005 53 N HN 0.656 nan 8.380 nan 0.000 0.550 54 S N 0.661 116.391 115.700 0.050 0.000 4.175 54 S HA 0.432 4.891 4.470 -0.018 0.000 0.193 54 S C 1.011 175.639 174.600 0.047 0.000 1.373 54 S CA 0.541 58.752 58.200 0.018 0.000 0.908 54 S CB -0.673 62.542 63.200 0.025 0.000 1.547 54 S HN 0.768 nan 8.310 nan 0.000 0.440 55 G N 2.086 110.914 108.800 0.047 0.000 2.698 55 G HA2 0.026 3.975 3.960 -0.018 0.000 0.233 55 G HA3 0.026 3.975 3.960 -0.018 0.000 0.233 55 G C 0.122 175.028 174.900 0.011 0.000 1.352 55 G CA -0.539 44.600 45.100 0.065 0.000 0.879 55 G HN 1.521 nan 8.290 nan 0.000 0.567 56 A N -0.543 122.228 122.820 -0.080 0.000 2.531 56 A HA 0.567 4.876 4.320 -0.018 0.000 0.236 56 A C 0.890 178.318 177.584 -0.260 0.000 1.062 56 A CA 1.680 53.550 52.037 -0.279 0.000 0.760 56 A CB -0.031 18.656 19.000 -0.522 0.000 0.995 56 A HN 1.712 nan 8.150 nan 0.000 0.501 57 T N 2.083 116.419 114.554 -0.364 0.000 2.823 57 T HA 0.602 4.941 4.350 -0.018 0.000 0.279 57 T C -0.800 173.657 174.700 -0.406 0.000 0.998 57 T CA 0.076 62.057 62.100 -0.198 0.000 0.994 57 T CB 0.570 69.392 68.868 -0.077 0.000 0.960 57 T HN 0.346 nan 8.240 nan 0.000 0.448 58 F N 1.956 121.930 119.950 0.040 0.000 2.458 58 F HA 0.546 5.062 4.527 -0.018 0.000 0.336 58 F C 0.344 176.167 175.800 0.038 0.000 1.114 58 F CA -1.169 56.810 58.000 -0.036 0.000 0.987 58 F CB 1.433 40.250 39.000 -0.304 0.000 1.130 58 F HN 0.245 nan 8.300 nan 0.000 0.458 59 M N 3.831 123.560 119.600 0.215 0.000 2.108 59 M HA 0.259 4.728 4.480 -0.018 0.000 0.354 59 M C -0.394 176.121 176.300 0.359 0.000 1.229 59 M CA -0.364 55.074 55.300 0.230 0.000 1.081 59 M CB 1.061 33.750 32.600 0.148 0.000 1.606 59 M HN 0.681 nan 8.290 nan 0.000 0.467 60 C N 3.905 123.518 119.300 0.521 0.000 2.644 60 C HA 0.167 4.616 4.460 -0.018 0.000 0.417 60 C C 1.734 176.996 174.990 0.454 0.000 1.304 60 C CA -0.410 59.022 59.018 0.689 0.000 2.035 60 C CB 0.062 28.244 27.740 0.737 0.000 2.673 60 C HN 0.966 nan 8.230 nan 0.000 0.602 61 L N 3.321 124.806 121.223 0.438 0.000 2.109 61 L HA -0.034 4.295 4.340 -0.018 0.000 0.207 61 L C 2.564 179.563 176.870 0.216 0.000 1.086 61 L CA 1.853 56.868 54.840 0.293 0.000 0.760 61 L CB -0.390 41.846 42.059 0.295 0.000 0.910 61 L HN 0.781 nan 8.230 nan 0.000 0.437 62 Q N -1.933 117.982 119.800 0.191 0.000 2.402 62 Q HA 0.123 4.452 4.340 -0.018 0.000 0.206 62 Q C 0.604 176.718 176.000 0.189 0.000 0.919 62 Q CA 0.617 56.420 55.803 -0.000 0.000 0.923 62 Q CB 0.547 28.920 28.738 -0.608 0.000 1.048 62 Q HN 0.615 nan 8.270 nan 0.000 0.515 63 C N -4.070 115.458 119.300 0.380 0.000 3.335 63 C HA 0.767 5.216 4.460 -0.018 0.000 0.356 63 C C 1.393 176.562 174.990 0.299 0.000 1.570 63 C CA -0.336 58.894 59.018 0.354 0.000 1.271 63 C CB 0.800 28.800 27.740 0.433 0.000 1.873 63 C HN 0.271 nan 8.230 nan 0.000 0.439 64 G N -0.304 108.638 108.800 0.236 0.000 2.920 64 G HA2 0.218 4.168 3.960 -0.018 0.000 0.208 64 G HA3 0.218 4.168 3.960 -0.018 0.000 0.208 64 G C 0.131 175.146 174.900 0.192 0.000 1.159 64 G CA 0.216 45.429 45.100 0.189 0.000 0.784 64 G HN 0.750 nan 8.290 nan 0.000 0.535 65 F N 1.054 121.025 119.950 0.035 0.000 2.471 65 F HA 0.486 5.003 4.527 -0.018 0.000 0.353 65 F C 0.002 175.802 175.800 0.000 0.000 1.113 65 F CA -1.242 56.708 58.000 -0.084 0.000 1.262 65 F CB 0.712 39.480 39.000 -0.386 0.000 1.146 65 F HN -0.106 nan 8.300 nan 0.000 0.578 66 C N 4.430 123.263 119.300 -0.778 0.000 2.379 66 C HA 0.830 5.279 4.460 -0.018 0.000 0.323 66 C C 0.427 174.756 174.990 -1.101 0.000 1.262 66 C CA -0.559 58.111 59.018 -0.580 0.000 1.581 66 C CB 0.403 27.994 27.740 -0.248 0.000 2.221 66 C HN 1.054 nan 8.230 nan 0.000 0.497 67 G N 1.047 109.632 108.800 -0.360 0.000 2.591 67 G HA2 0.653 4.602 3.960 -0.018 0.000 0.306 67 G HA3 0.653 4.602 3.960 -0.018 0.000 0.306 67 G C -0.426 174.676 174.900 0.336 0.000 1.334 67 G CA -0.429 44.648 45.100 -0.040 0.000 0.981 67 G HN 1.116 nan 8.290 nan 0.000 0.491 68 C N 1.426 120.916 119.300 0.316 0.000 2.422 68 C HA 0.619 5.068 4.460 -0.018 0.000 0.364 68 C C 1.404 176.656 174.990 0.436 0.000 1.251 68 C CA -0.903 58.319 59.018 0.339 0.000 2.441 68 C CB 1.082 28.972 27.740 0.250 0.000 2.393 68 C HN 0.848 nan 8.230 nan 0.000 0.606 69 W N 1.477 122.916 121.300 0.231 0.000 2.539 69 W HA 0.026 4.676 4.660 -0.017 0.000 0.299 69 W C 2.028 178.581 176.519 0.057 0.000 1.165 69 W CA 1.327 58.797 57.345 0.209 0.000 1.400 69 W CB -0.605 28.985 29.460 0.217 0.000 1.123 69 W HN 0.838 nan 8.180 nan 0.000 0.533 70 N N -0.613 118.203 118.700 0.192 0.000 2.205 70 N HA -0.206 4.524 4.740 -0.018 0.000 0.186 70 N C 0.864 176.241 175.510 -0.222 0.000 1.015 70 N CA 1.119 54.151 53.050 -0.030 0.000 0.862 70 N CB -0.299 38.102 38.487 -0.143 0.000 0.986 70 N HN 0.119 nan 8.380 nan 0.000 0.429 71 H N -0.439 118.577 119.070 -0.090 0.000 2.520 71 H HA 0.262 4.807 4.556 -0.018 0.000 0.284 71 H C 0.360 175.367 175.328 -0.535 0.000 1.037 71 H CA -0.119 55.749 56.048 -0.301 0.000 1.168 71 H CB 0.606 30.180 29.762 -0.313 0.000 1.497 71 H HN -0.054 nan 8.280 nan 0.000 0.547 72 S N -0.159 115.378 115.700 -0.271 0.000 3.635 72 S HA -0.216 4.243 4.470 -0.018 0.000 0.328 72 S C 1.067 175.577 174.600 -0.151 0.000 1.135 72 S CA 0.712 58.751 58.200 -0.269 0.000 0.942 72 S CB -1.692 61.352 63.200 -0.261 0.000 0.930 72 S HN 0.732 nan 8.310 nan 0.000 0.512 73 H N -1.665 117.458 119.070 0.088 0.000 2.535 73 H HA 0.216 4.761 4.556 -0.018 0.000 0.273 73 H C 1.629 177.058 175.328 0.169 0.000 0.983 73 H CA 1.086 57.208 56.048 0.124 0.000 1.238 73 H CB 0.040 29.904 29.762 0.170 0.000 1.412 73 H HN 0.579 nan 8.280 nan 0.000 0.562 74 F N 0.073 120.093 119.950 0.116 0.000 2.219 74 F HA -0.086 4.430 4.527 -0.018 0.000 0.294 74 F C 2.029 177.581 175.800 -0.413 0.000 1.086 74 F CA 0.202 58.156 58.000 -0.076 0.000 1.330 74 F CB 0.014 38.854 39.000 -0.268 0.000 1.047 74 F HN 0.066 nan 8.300 nan 0.000 0.495 75 L N 0.222 121.326 121.223 -0.198 0.000 2.021 75 L HA -0.275 4.054 4.340 -0.018 0.000 0.215 75 L C 2.407 179.185 176.870 -0.154 0.000 1.074 75 L CA 2.155 56.895 54.840 -0.167 0.000 0.760 75 L CB -1.335 40.686 42.059 -0.063 0.000 0.889 75 L HN 0.090 nan 8.230 nan 0.000 0.433 76 S N -1.786 113.850 115.700 -0.107 0.000 2.383 76 S HA -0.276 4.184 4.470 -0.018 0.000 0.229 76 S C 1.913 176.392 174.600 -0.202 0.000 1.030 76 S CA 1.440 59.575 58.200 -0.108 0.000 1.002 76 S CB -0.619 62.568 63.200 -0.021 0.000 0.829 76 S HN 0.772 nan 8.310 nan 0.000 0.467 77 H N 1.777 120.594 119.070 -0.421 0.000 2.395 77 H HA -0.029 4.516 4.556 -0.018 0.000 0.299 77 H C 2.226 177.222 175.328 -0.553 0.000 1.070 77 H CA 1.791 57.444 56.048 -0.659 0.000 1.356 77 H CB -0.237 28.901 29.762 -1.041 0.000 1.401 77 H HN 0.415 nan 8.280 nan 0.000 0.524 78 S N 0.707 116.146 115.700 -0.435 0.000 2.382 78 S HA -0.222 4.237 4.470 -0.018 0.000 0.228 78 S C 1.912 176.367 174.600 -0.240 0.000 1.027 78 S CA 1.342 59.373 58.200 -0.281 0.000 0.991 78 S CB -0.216 62.915 63.200 -0.115 0.000 0.823 78 S HN 0.745 nan 8.310 nan 0.000 0.469 79 K N 1.781 122.048 120.400 -0.220 0.000 2.128 79 K HA -0.027 4.283 4.320 -0.018 0.000 0.202 79 K C 2.454 178.935 176.600 -0.197 0.000 1.050 79 K CA 0.899 57.084 56.287 -0.169 0.000 0.966 79 K CB -0.528 31.898 32.500 -0.122 0.000 0.759 79 K HN 0.639 nan 8.250 nan 0.000 0.454 80 Q N 0.786 120.437 119.800 -0.249 0.000 2.369 80 Q HA -0.035 4.294 4.340 -0.018 0.000 0.206 80 Q C 1.330 177.148 176.000 -0.303 0.000 0.963 80 Q CA 1.121 56.778 55.803 -0.244 0.000 0.894 80 Q CB -0.005 28.589 28.738 -0.240 0.000 0.965 80 Q HN 0.394 nan 8.270 nan 0.000 0.475 81 I N -0.839 119.474 120.570 -0.428 0.000 4.471 81 I HA 0.309 4.468 4.170 -0.018 0.000 0.326 81 I C 1.044 177.010 176.117 -0.252 0.000 1.300 81 I CA 0.653 61.668 61.300 -0.474 0.000 1.237 81 I CB 1.439 38.862 38.000 -0.962 0.000 1.195 81 I HN 0.301 nan 8.210 nan 0.000 0.427 82 G N 1.049 109.733 108.800 -0.194 0.000 2.132 82 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.228 82 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.228 82 G C 0.105 175.063 174.900 0.096 0.000 1.000 82 G CA -0.319 44.758 45.100 -0.040 0.000 0.693 82 G HN 0.526 nan 8.290 nan 0.000 0.515 83 H N -0.010 118.935 119.070 -0.210 0.000 2.685 83 H HA 0.418 4.964 4.556 -0.018 0.000 0.286 83 H C 1.589 176.937 175.328 0.032 0.000 1.102 83 H CA -0.078 55.941 56.048 -0.050 0.000 1.254 83 H CB 0.534 30.290 29.762 -0.009 0.000 1.397 83 H HN 0.445 nan 8.280 nan 0.000 0.473 84 I N -0.923 119.650 120.570 0.003 0.000 3.956 84 I HA 0.262 4.421 4.170 -0.018 0.000 0.333 84 I C -0.654 175.425 176.117 -0.063 0.000 1.302 84 I CA 0.051 61.284 61.300 -0.112 0.000 1.122 84 I CB 0.266 37.965 38.000 -0.502 0.000 1.013 84 I HN 0.114 nan 8.210 nan 0.000 0.405 85 F N 2.022 122.228 119.950 0.428 0.000 2.449 85 F HA 0.784 5.300 4.527 -0.018 0.000 0.342 85 F C 0.636 176.675 175.800 0.399 0.000 1.127 85 F CA -0.913 57.291 58.000 0.341 0.000 0.975 85 F CB 1.850 40.965 39.000 0.190 0.000 1.146 85 F HN -0.037 nan 8.300 nan 0.000 0.444 86 G N 3.264 112.331 108.800 0.446 0.000 2.563 86 G HA2 0.738 4.687 3.960 -0.018 0.000 0.302 86 G HA3 0.738 4.687 3.960 -0.018 0.000 0.302 86 G C -1.575 173.538 174.900 0.354 0.000 1.301 86 G CA -0.729 44.482 45.100 0.186 0.000 0.965 86 G HN 0.543 nan 8.290 nan 0.000 0.480 87 I N 1.850 122.622 120.570 0.337 0.000 2.339 87 I HA 0.179 4.338 4.170 -0.018 0.000 0.290 87 I C -0.023 176.223 176.117 0.216 0.000 0.994 87 I CA -0.933 60.551 61.300 0.306 0.000 1.191 87 I CB 1.674 39.792 38.000 0.197 0.000 1.343 87 I HN 0.371 nan 8.210 nan 0.000 0.458 88 N N 4.340 123.151 118.700 0.184 0.000 2.434 88 N HA -0.060 4.669 4.740 -0.018 0.000 0.268 88 N C 1.064 176.483 175.510 -0.152 0.000 1.256 88 N CA 0.336 53.255 53.050 -0.218 0.000 0.914 88 N CB 1.010 39.431 38.487 -0.111 0.000 1.088 88 N HN 0.688 nan 8.380 nan 0.000 0.478 89 S N 2.792 118.369 115.700 -0.205 0.000 2.555 89 S HA 0.018 4.477 4.470 -0.018 0.000 0.230 89 S C 1.059 175.572 174.600 -0.145 0.000 0.978 89 S CA 0.142 58.264 58.200 -0.131 0.000 0.934 89 S CB 0.002 63.133 63.200 -0.115 0.000 0.766 89 S HN 0.581 nan 8.310 nan 0.000 0.533 90 N N 2.617 121.216 118.700 -0.168 0.000 2.446 90 N HA 0.011 4.741 4.740 -0.018 0.000 0.179 90 N C 0.610 176.041 175.510 -0.131 0.000 1.054 90 N CA 1.278 54.236 53.050 -0.153 0.000 0.905 90 N CB -0.002 38.392 38.487 -0.155 0.000 0.973 90 N HN 0.869 nan 8.380 nan 0.000 0.448 91 N N -2.539 116.089 118.700 -0.120 0.000 1.900 91 N HA 0.084 4.813 4.740 -0.018 0.000 0.227 91 N C 0.818 176.285 175.510 -0.070 0.000 1.411 91 N CA 0.592 53.579 53.050 -0.106 0.000 0.780 91 N CB 0.045 38.447 38.487 -0.141 0.000 1.082 91 N HN -0.037 nan 8.380 nan 0.000 0.505 92 G N 0.562 109.340 108.800 -0.038 0.000 2.155 92 G HA2 -0.280 3.669 3.960 -0.018 0.000 0.257 92 G HA3 -0.280 3.669 3.960 -0.018 0.000 0.257 92 G C -0.354 174.574 174.900 0.048 0.000 0.983 92 G CA 0.609 45.716 45.100 0.012 0.000 0.676 92 G HN 0.339 nan 8.290 nan 0.000 0.528 93 L N -0.181 121.069 121.223 0.045 0.000 2.371 93 L HA 0.605 4.934 4.340 -0.018 0.000 0.272 93 L C 0.678 177.761 176.870 0.354 0.000 1.124 93 L CA -1.053 53.849 54.840 0.102 0.000 0.816 93 L CB 1.078 43.035 42.059 -0.171 0.000 1.129 93 L HN 0.149 nan 8.230 nan 0.000 0.448 94 L N 2.939 124.368 121.223 0.344 0.000 2.275 94 L HA 0.444 4.773 4.340 -0.018 0.000 0.288 94 L C -0.862 176.233 176.870 0.375 0.000 1.046 94 L CA 0.301 55.333 54.840 0.320 0.000 0.805 94 L CB 0.933 43.079 42.059 0.145 0.000 1.193 94 L HN 0.302 nan 8.230 nan 0.000 0.426 95 F N 5.037 125.022 119.950 0.058 0.000 2.480 95 F HA 0.514 5.030 4.527 -0.018 0.000 0.329 95 F C -0.470 175.180 175.800 -0.251 0.000 1.091 95 F CA -0.535 57.229 58.000 -0.394 0.000 0.972 95 F CB 1.354 39.782 39.000 -0.952 0.000 1.150 95 F HN 0.598 nan 8.300 nan 0.000 0.467 96 C N 6.659 125.469 119.300 -0.817 0.000 2.298 96 C HA 0.444 4.893 4.460 -0.018 0.000 0.323 96 C C 0.558 175.114 174.990 -0.722 0.000 1.284 96 C CA -0.579 58.162 59.018 -0.461 0.000 1.577 96 C CB -1.163 26.454 27.740 -0.206 0.000 2.249 96 C HN 0.887 nan 8.230 nan 0.000 0.497 97 F N 3.345 123.180 119.950 -0.191 0.000 2.765 97 F HA 0.185 4.701 4.527 -0.018 0.000 0.302 97 F C 2.107 177.822 175.800 -0.141 0.000 1.111 97 F CA 0.208 58.196 58.000 -0.019 0.000 1.359 97 F CB 0.097 39.167 39.000 0.117 0.000 1.097 97 F HN 0.572 nan 8.300 nan 0.000 0.577 98 K N -0.565 119.720 120.400 -0.191 0.000 2.099 98 K HA 0.031 4.340 4.320 -0.018 0.000 0.203 98 K C 1.989 178.521 176.600 -0.113 0.000 1.047 98 K CA 0.868 57.015 56.287 -0.233 0.000 0.963 98 K CB -0.924 31.191 32.500 -0.641 0.000 0.759 98 K HN 0.218 nan 8.250 nan 0.000 0.451 99 C N 1.347 120.569 119.300 -0.131 0.000 2.432 99 C HA 0.010 4.460 4.460 -0.018 0.000 0.282 99 C C 0.555 175.449 174.990 -0.159 0.000 1.388 99 C CA 0.141 59.109 59.018 -0.084 0.000 1.777 99 C CB -0.923 26.749 27.740 -0.112 0.000 1.882 99 C HN 0.582 nan 8.230 nan 0.000 0.520 100 E N 0.620 120.668 120.200 -0.252 0.000 2.360 100 E HA -0.226 4.113 4.350 -0.018 0.000 0.238 100 E C -0.630 175.789 176.600 -0.302 0.000 1.186 100 E CA 0.773 57.085 56.400 -0.148 0.000 0.719 100 E CB -0.931 28.823 29.700 0.090 0.000 1.236 100 E HN 0.711 nan 8.360 nan 0.000 0.386 101 D N -1.788 118.051 120.400 -0.935 0.000 2.583 101 D HA 0.307 4.937 4.640 -0.018 0.000 0.248 101 D C -1.147 174.537 176.300 -1.027 0.000 1.209 101 D CA -0.598 52.992 54.000 -0.684 0.000 0.848 101 D CB 0.852 41.515 40.800 -0.229 0.000 1.431 101 D HN -0.038 nan 8.370 nan 0.000 0.436 102 Y N 0.587 120.702 120.300 -0.310 0.000 2.336 102 Y HA 0.351 4.891 4.550 -0.018 0.000 0.331 102 Y C 0.619 176.439 175.900 -0.133 0.000 1.211 102 Y CA 0.069 58.089 58.100 -0.133 0.000 1.346 102 Y CB 0.684 39.188 38.460 0.074 0.000 1.271 102 Y HN 0.211 nan 8.280 nan 0.000 0.538 103 I N 2.954 123.563 120.570 0.064 0.000 2.269 103 I HA 0.180 4.339 4.170 -0.018 0.000 0.293 103 I C 0.936 177.079 176.117 0.044 0.000 1.106 103 I CA 0.348 61.654 61.300 0.010 0.000 1.248 103 I CB 0.343 38.314 38.000 -0.048 0.000 1.444 103 I HN 0.915 nan 8.210 nan 0.000 0.497 104 G N 4.348 113.173 108.800 0.040 0.000 3.079 104 G HA2 -0.061 3.888 3.960 -0.018 0.000 0.233 104 G HA3 -0.061 3.888 3.960 -0.018 0.000 0.233 104 G C 0.774 175.684 174.900 0.016 0.000 1.062 104 G CA -0.160 44.959 45.100 0.032 0.000 0.809 104 G HN 0.617 nan 8.290 nan 0.000 0.535 105 N N 0.376 119.082 118.700 0.010 0.000 2.275 105 N HA 0.223 4.952 4.740 -0.018 0.000 0.236 105 N C -0.228 175.292 175.510 0.018 0.000 1.154 105 N CA -0.458 52.602 53.050 0.017 0.000 0.866 105 N CB 0.126 38.624 38.487 0.018 0.000 1.093 105 N HN 0.167 nan 8.380 nan 0.000 0.515 106 I N 0.908 121.478 120.570 -0.001 0.000 2.330 106 I HA 0.156 4.315 4.170 -0.018 0.000 0.286 106 I C 0.338 176.453 176.117 -0.004 0.000 1.025 106 I CA -0.594 60.707 61.300 0.001 0.000 1.197 106 I CB 1.367 39.338 38.000 -0.049 0.000 1.358 106 I HN -0.115 nan 8.210 nan 0.000 0.467 107 D N 4.157 124.596 120.400 0.065 0.000 2.149 107 D HA -0.187 4.443 4.640 -0.018 0.000 0.198 107 D C 1.995 178.176 176.300 -0.198 0.000 0.990 107 D CA 1.295 55.353 54.000 0.097 0.000 0.839 107 D CB 0.328 41.347 40.800 0.366 0.000 0.948 107 D HN 0.448 nan 8.370 nan 0.000 0.460 108 L N 1.153 122.072 121.223 -0.507 0.000 2.012 108 L HA -0.146 4.183 4.340 -0.018 0.000 0.210 108 L C 2.181 178.733 176.870 -0.529 0.000 1.073 108 L CA 1.413 55.567 54.840 -1.142 0.000 0.748 108 L CB -0.588 40.882 42.059 -0.982 0.000 0.891 108 L HN -0.023 nan 8.230 nan 0.000 0.431 109 I N -0.341 120.088 120.570 -0.234 0.000 2.202 109 I HA -0.316 3.843 4.170 -0.018 0.000 0.242 109 I C 2.121 178.183 176.117 -0.093 0.000 1.091 109 I CA 1.759 62.990 61.300 -0.114 0.000 1.368 109 I CB -0.475 37.486 38.000 -0.066 0.000 1.058 109 I HN 0.430 nan 8.210 nan 0.000 0.410 110 N N 0.531 119.185 118.700 -0.077 0.000 2.166 110 N HA -0.159 4.570 4.740 -0.018 0.000 0.186 110 N C 0.217 175.715 175.510 -0.021 0.000 1.019 110 N CA 1.037 54.069 53.050 -0.029 0.000 0.856 110 N CB 0.037 38.526 38.487 0.004 0.000 0.993 110 N HN 0.294 nan 8.380 nan 0.000 0.426 111 D N 0.054 120.422 120.400 -0.054 0.000 2.587 111 D HA 0.211 4.840 4.640 -0.018 0.000 0.233 111 D C 0.984 177.260 176.300 -0.041 0.000 1.213 111 D CA -0.132 53.875 54.000 0.013 0.000 0.827 111 D CB 0.037 40.946 40.800 0.182 0.000 1.006 111 D HN 0.153 nan 8.370 nan 0.000 0.490 112 A N 0.943 123.716 122.820 -0.078 0.000 2.009 112 A HA -0.228 4.081 4.320 -0.018 0.000 0.222 112 A C 1.955 179.538 177.584 -0.002 0.000 1.175 112 A CA 0.899 52.889 52.037 -0.078 0.000 0.651 112 A CB -0.446 18.528 19.000 -0.043 0.000 0.815 112 A HN 0.267 nan 8.150 nan 0.000 0.459 113 I N -0.544 120.053 120.570 0.046 0.000 2.502 113 I HA -0.208 3.951 4.170 -0.018 0.000 0.258 113 I C 1.759 177.963 176.117 0.146 0.000 1.172 113 I CA 1.257 62.608 61.300 0.086 0.000 1.430 113 I CB -1.161 36.895 38.000 0.093 0.000 1.086 113 I HN 0.346 nan 8.210 nan 0.000 0.440 114 L N -0.273 121.063 121.223 0.189 0.000 2.640 114 L HA 0.235 4.565 4.340 -0.018 0.000 0.230 114 L C 2.455 179.521 176.870 0.327 0.000 1.123 114 L CA 0.082 55.128 54.840 0.343 0.000 0.900 114 L CB -0.321 41.996 42.059 0.429 0.000 1.146 114 L HN 0.053 nan 8.230 nan 0.000 0.484 115 A N 1.281 124.173 122.820 0.121 0.000 1.929 115 A HA -0.325 3.984 4.320 -0.018 0.000 0.221 115 A C 2.346 179.953 177.584 0.038 0.000 1.211 115 A CA 2.433 54.483 52.037 0.023 0.000 0.657 115 A CB -0.471 18.479 19.000 -0.084 0.000 0.827 115 A HN 0.420 nan 8.150 nan 0.000 0.462 116 K N -1.972 118.371 120.400 -0.094 0.000 2.360 116 K HA -0.144 4.165 4.320 -0.018 0.000 0.201 116 K C 0.398 176.776 176.600 -0.370 0.000 1.046 116 K CA 1.422 57.519 56.287 -0.316 0.000 0.945 116 K CB -0.161 32.006 32.500 -0.555 0.000 0.750 116 K HN 0.664 nan 8.250 nan 0.000 0.464 117 Y N -1.778 118.589 120.300 0.111 0.000 2.612 117 Y HA 0.075 4.615 4.550 -0.018 0.000 0.250 117 Y C 1.286 177.260 175.900 0.122 0.000 1.175 117 Y CA -1.010 57.143 58.100 0.088 0.000 1.205 117 Y CB -0.224 38.270 38.460 0.057 0.000 1.201 117 Y HN 0.174 nan 8.280 nan 0.000 0.532 118 W N 1.719 123.063 121.300 0.074 0.000 2.342 118 W HA -0.236 4.413 4.660 -0.018 0.000 0.297 118 W C 0.580 177.122 176.519 0.039 0.000 1.213 118 W CA 2.026 59.401 57.345 0.050 0.000 1.251 118 W CB 0.090 29.555 29.460 0.008 0.000 1.136 118 W HN 0.203 nan 8.180 nan 0.000 0.526 119 D N 0.314 120.738 120.400 0.040 0.000 2.117 119 D HA -0.179 4.451 4.640 -0.018 0.000 0.197 119 D C 1.512 177.738 176.300 -0.124 0.000 0.987 119 D CA 1.730 55.692 54.000 -0.063 0.000 0.829 119 D CB -0.757 40.052 40.800 0.014 0.000 0.961 119 D HN 0.090 nan 8.370 nan 0.000 0.460 120 D N -0.271 120.094 120.400 -0.059 0.000 2.092 120 D HA -0.118 4.511 4.640 -0.018 0.000 0.193 120 D C 2.193 178.396 176.300 -0.161 0.000 0.994 120 D CA 0.634 54.591 54.000 -0.072 0.000 0.828 120 D CB -0.144 40.654 40.800 -0.003 0.000 0.963 120 D HN -0.044 nan 8.370 nan 0.000 0.450 121 V N -0.020 119.763 119.914 -0.219 0.000 2.252 121 V HA -0.340 3.769 4.120 -0.018 0.000 0.249 121 V C 2.671 178.485 176.094 -0.466 0.000 1.056 121 V CA 1.577 63.675 62.300 -0.337 0.000 1.022 121 V CB -0.532 31.049 31.823 -0.404 0.000 0.641 121 V HN 0.398 nan 8.190 nan 0.000 0.445 122 C N -0.362 118.529 119.300 -0.683 0.000 2.425 122 C HA -0.142 4.307 4.460 -0.018 0.000 0.277 122 C C 2.908 177.735 174.990 -0.272 0.000 1.280 122 C CA 1.794 60.478 59.018 -0.557 0.000 1.744 122 C CB -1.210 26.179 27.740 -0.584 0.000 1.989 122 C HN 0.672 nan 8.230 nan 0.000 0.491 123 T N -0.369 114.058 114.554 -0.211 0.000 3.014 123 T HA -0.052 4.287 4.350 -0.018 0.000 0.263 123 T C 1.628 176.265 174.700 -0.104 0.000 1.078 123 T CA 0.968 62.993 62.100 -0.124 0.000 1.135 123 T CB -0.039 68.775 68.868 -0.091 0.000 0.895 123 T HN 0.598 nan 8.240 nan 0.000 0.480 124 K N 1.126 121.453 120.400 -0.122 0.000 2.355 124 K HA 0.143 4.453 4.320 -0.018 0.000 0.198 124 K C 0.508 177.051 176.600 -0.094 0.000 1.039 124 K CA 0.210 56.441 56.287 -0.094 0.000 1.075 124 K CB 0.892 33.339 32.500 -0.088 0.000 0.870 124 K HN 0.359 nan 8.250 nan 0.000 0.540 125 T N -1.205 113.277 114.554 -0.119 0.000 2.903 125 T HA 0.620 4.959 4.350 -0.018 0.000 0.299 125 T C -0.506 174.136 174.700 -0.096 0.000 1.093 125 T CA -1.081 60.958 62.100 -0.102 0.000 1.002 125 T CB 1.803 70.604 68.868 -0.112 0.000 1.127 125 T HN 0.072 nan 8.240 nan 0.000 0.488 126 M N 1.551 121.116 119.600 -0.058 0.000 2.644 126 M HA 0.788 5.258 4.480 -0.018 0.000 0.304 126 M C -0.045 176.249 176.300 -0.011 0.000 1.215 126 M CA -1.313 53.966 55.300 -0.035 0.000 0.871 126 M CB 1.992 34.581 32.600 -0.018 0.000 1.740 126 M HN 0.656 nan 8.290 nan 0.000 0.464 127 V N -0.999 118.921 119.914 0.011 0.000 3.237 127 V HA 0.447 4.557 4.120 -0.018 0.000 0.305 127 V C -2.428 173.685 176.094 0.033 0.000 1.096 127 V CA -1.009 61.310 62.300 0.032 0.000 1.130 127 V CB -0.912 30.941 31.823 0.049 0.000 1.048 127 V HN 0.823 nan 8.190 nan 0.000 0.484 128 P HA 0.227 nan 4.420 nan 0.000 0.269 128 P C -0.211 177.116 177.300 0.046 0.000 1.215 128 P CA 0.016 63.148 63.100 0.054 0.000 0.780 128 P CB 0.356 32.101 31.700 0.076 0.000 0.898 129 S N 2.071 117.797 115.700 0.043 0.000 2.576 129 S HA 0.105 4.564 4.470 -0.018 0.000 0.276 129 S C 1.375 175.993 174.600 0.030 0.000 1.339 129 S CA -0.582 57.638 58.200 0.033 0.000 1.039 129 S CB 0.283 63.499 63.200 0.028 0.000 0.902 129 S HN 0.504 nan 8.310 nan 0.000 0.516 130 M N 1.034 120.648 119.600 0.025 0.000 2.108 130 M HA -0.211 4.258 4.480 -0.018 0.000 0.257 130 M C 1.655 177.962 176.300 0.010 0.000 1.071 130 M CA 2.157 57.469 55.300 0.021 0.000 1.093 130 M CB -0.479 32.133 32.600 0.019 0.000 1.345 130 M HN 0.892 nan 8.290 nan 0.000 0.403 131 E N -0.569 119.633 120.200 0.003 0.000 2.208 131 E HA -0.084 4.255 4.350 -0.018 0.000 0.193 131 E C 1.670 178.250 176.600 -0.033 0.000 0.988 131 E CA 0.827 57.219 56.400 -0.013 0.000 0.828 131 E CB 0.111 29.805 29.700 -0.010 0.000 0.763 131 E HN 0.376 nan 8.360 nan 0.000 0.478 132 R N 0.171 120.659 120.500 -0.020 0.000 2.365 132 R HA 0.156 4.485 4.340 -0.018 0.000 0.223 132 R C 1.810 178.090 176.300 -0.032 0.000 0.899 132 R CA 0.196 56.268 56.100 -0.047 0.000 1.059 132 R CB -0.001 30.299 30.300 -0.001 0.000 1.086 132 R HN 0.224 nan 8.270 nan 0.000 0.522 133 R N 0.709 121.222 120.500 0.022 0.000 2.170 133 R HA -0.091 4.238 4.340 -0.018 0.000 0.242 133 R C 0.001 176.376 176.300 0.125 0.000 1.145 133 R CA 1.712 57.864 56.100 0.087 0.000 0.984 133 R CB -0.111 30.230 30.300 0.067 0.000 0.869 133 R HN -0.072 nan 8.270 nan 0.000 0.455 134 D N -0.401 120.008 120.400 0.015 0.000 2.395 134 D HA 0.148 4.777 4.640 -0.018 0.000 0.213 134 D C 0.722 176.953 176.300 -0.114 0.000 1.110 134 D CA 0.701 54.726 54.000 0.041 0.000 0.835 134 D CB 0.970 41.753 40.800 -0.028 0.000 0.965 134 D HN 0.509 nan 8.370 nan 0.000 0.505 135 G N 1.296 109.738 108.800 -0.598 0.000 2.166 135 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.260 135 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.260 135 G C 0.292 174.958 174.900 -0.390 0.000 0.986 135 G CA 0.023 44.399 45.100 -1.206 0.000 0.683 135 G HN 0.358 nan 8.290 nan 0.000 0.527 136 L N 0.788 121.907 121.223 -0.172 0.000 2.313 136 L HA 0.645 4.975 4.340 -0.018 0.000 0.282 136 L C 0.560 177.406 176.870 -0.040 0.000 1.092 136 L CA 0.062 54.879 54.840 -0.039 0.000 0.831 136 L CB 1.581 43.491 42.059 -0.248 0.000 1.159 136 L HN 0.211 nan 8.230 nan 0.000 0.442 137 S N 1.649 117.388 115.700 0.065 0.000 2.578 137 S HA 0.583 5.043 4.470 -0.018 0.000 0.285 137 S C -0.509 174.145 174.600 0.089 0.000 1.126 137 S CA -0.471 57.746 58.200 0.028 0.000 0.878 137 S CB 1.407 64.594 63.200 -0.023 0.000 1.091 137 S HN 0.742 nan 8.310 nan 0.000 0.450 138 G N 2.192 111.027 108.800 0.058 0.000 2.451 138 G HA2 0.641 4.590 3.960 -0.018 0.000 0.303 138 G HA3 0.641 4.590 3.960 -0.018 0.000 0.303 138 G C -1.104 173.788 174.900 -0.013 0.000 1.166 138 G CA -0.641 44.498 45.100 0.064 0.000 0.884 138 G HN 0.718 nan 8.290 nan 0.000 0.514 139 L N 1.642 122.821 121.223 -0.073 0.000 2.287 139 L HA 0.372 4.701 4.340 -0.018 0.000 0.287 139 L C 0.294 177.131 176.870 -0.055 0.000 1.022 139 L CA -0.665 54.071 54.840 -0.173 0.000 0.814 139 L CB 1.641 43.364 42.059 -0.560 0.000 1.217 139 L HN 0.356 nan 8.230 nan 0.000 0.420 140 I N 2.983 123.578 120.570 0.041 0.000 2.815 140 I HA -0.100 4.059 4.170 -0.018 0.000 0.291 140 I C 0.774 176.981 176.117 0.150 0.000 1.209 140 I CA 0.222 61.575 61.300 0.088 0.000 1.431 140 I CB 0.227 38.281 38.000 0.091 0.000 1.351 140 I HN 0.615 nan 8.210 nan 0.000 0.585 141 N N 7.361 126.136 118.700 0.125 0.000 2.401 141 N HA 0.171 4.900 4.740 -0.018 0.000 0.255 141 N C -0.001 175.582 175.510 0.121 0.000 1.110 141 N CA 0.068 53.208 53.050 0.151 0.000 0.949 141 N CB 0.785 39.355 38.487 0.140 0.000 1.110 141 N HN 0.529 nan 8.380 nan 0.000 0.490 142 M N 1.972 121.652 119.600 0.133 0.000 2.475 142 M HA 0.273 4.742 4.480 -0.018 0.000 0.261 142 M C 0.457 176.783 176.300 0.043 0.000 1.177 142 M CA -0.260 55.078 55.300 0.064 0.000 0.979 142 M CB 0.321 32.932 32.600 0.019 0.000 1.482 142 M HN 0.633 nan 8.290 nan 0.000 0.484 143 G N 0.390 109.234 108.800 0.073 0.000 2.403 143 G HA2 -0.071 3.878 3.960 -0.018 0.000 0.393 143 G HA3 -0.071 3.878 3.960 -0.018 0.000 0.393 143 G C 0.015 174.983 174.900 0.114 0.000 1.106 143 G CA -0.611 44.530 45.100 0.069 0.000 1.305 143 G HN 0.161 nan 8.290 nan 0.000 0.628 144 S N -0.639 115.147 115.700 0.143 0.000 3.608 144 S HA -0.209 4.250 4.470 -0.018 0.000 0.382 144 S C 1.404 176.204 174.600 0.334 0.000 0.945 144 S CA 2.251 60.583 58.200 0.220 0.000 1.256 144 S CB -1.388 61.911 63.200 0.166 0.000 0.913 144 S HN 2.443 nan 8.310 nan 0.000 0.518 145 T N -4.078 110.635 114.554 0.265 0.000 3.200 145 T HA 0.215 4.555 4.350 -0.018 0.000 0.284 145 T C 1.674 176.420 174.700 0.077 0.000 1.009 145 T CA 0.326 62.514 62.100 0.146 0.000 0.907 145 T CB -0.698 68.242 68.868 0.121 0.000 1.120 145 T HN 0.830 nan 8.240 nan 0.000 0.534 146 C N 0.897 120.335 119.300 0.230 0.000 2.448 146 C HA 0.198 4.647 4.460 -0.018 0.000 0.280 146 C C 2.213 177.284 174.990 0.136 0.000 1.398 146 C CA -0.119 59.012 59.018 0.188 0.000 1.774 146 C CB -2.329 25.588 27.740 0.295 0.000 1.888 146 C HN 0.684 nan 8.230 nan 0.000 0.519 147 F N 0.776 120.761 119.950 0.059 0.000 2.451 147 F HA 0.188 4.705 4.527 -0.016 0.000 0.299 147 F C 2.044 177.686 175.800 -0.263 0.000 1.101 147 F CA 1.000 58.846 58.000 -0.257 0.000 1.436 147 F CB -0.684 38.243 39.000 -0.121 0.000 1.074 147 F HN 0.128 nan 8.300 nan 0.000 0.553 148 M N 0.548 119.546 119.600 -1.004 0.000 2.557 148 M HA -0.018 4.451 4.480 -0.018 0.000 0.262 148 M C 2.587 178.668 176.300 -0.365 0.000 1.168 148 M CA 1.065 55.720 55.300 -1.074 0.000 1.194 148 M CB -0.176 31.639 32.600 -1.308 0.000 1.311 148 M HN 0.300 nan 8.290 nan 0.000 0.489 149 S N 0.542 116.060 115.700 -0.303 0.000 2.382 149 S HA -0.146 4.314 4.470 -0.018 0.000 0.228 149 S C 1.972 176.449 174.600 -0.207 0.000 1.027 149 S CA 1.602 59.593 58.200 -0.350 0.000 0.991 149 S CB -0.983 61.983 63.200 -0.389 0.000 0.823 149 S HN 0.533 nan 8.310 nan 0.000 0.469 150 S N 2.578 118.209 115.700 -0.116 0.000 2.370 150 S HA -0.052 4.408 4.470 -0.018 0.000 0.226 150 S C 1.895 176.464 174.600 -0.051 0.000 1.033 150 S CA 1.160 59.330 58.200 -0.052 0.000 1.011 150 S CB -0.797 62.433 63.200 0.050 0.000 0.852 150 S HN 0.436 nan 8.310 nan 0.000 0.457 151 I N 2.058 122.635 120.570 0.011 0.000 2.252 151 I HA -0.032 4.127 4.170 -0.018 0.000 0.245 151 I C 2.519 178.638 176.117 0.004 0.000 1.102 151 I CA 0.925 62.283 61.300 0.097 0.000 1.385 151 I CB -1.395 36.813 38.000 0.346 0.000 1.064 151 I HN 0.322 nan 8.210 nan 0.000 0.414 152 L N 0.011 121.230 121.223 -0.007 0.000 2.046 152 L HA -0.236 4.094 4.340 -0.018 0.000 0.208 152 L C 2.769 179.536 176.870 -0.173 0.000 1.077 152 L CA 1.191 55.992 54.840 -0.063 0.000 0.747 152 L CB -0.615 41.404 42.059 -0.067 0.000 0.896 152 L HN 0.283 nan 8.230 nan 0.000 0.432 153 Q N -0.557 119.093 119.800 -0.250 0.000 2.061 153 Q HA -0.242 4.087 4.340 -0.018 0.000 0.204 153 Q C 2.460 178.293 176.000 -0.278 0.000 0.984 153 Q CA 2.011 57.588 55.803 -0.375 0.000 0.846 153 Q CB -0.864 27.477 28.738 -0.662 0.000 0.902 153 Q HN 0.588 nan 8.270 nan 0.000 0.421 154 C N 0.537 119.656 119.300 -0.302 0.000 2.422 154 C HA -0.072 4.377 4.460 -0.018 0.000 0.279 154 C C 2.808 177.616 174.990 -0.303 0.000 1.305 154 C CA 0.201 58.983 59.018 -0.393 0.000 1.757 154 C CB -1.171 26.067 27.740 -0.837 0.000 1.962 154 C HN 0.439 nan 8.230 nan 0.000 0.499 155 L N 0.042 121.132 121.223 -0.223 0.000 2.044 155 L HA -0.084 4.245 4.340 -0.018 0.000 0.205 155 L C 2.332 179.177 176.870 -0.042 0.000 1.075 155 L CA 1.512 56.264 54.840 -0.147 0.000 0.747 155 L CB -0.380 41.501 42.059 -0.298 0.000 0.903 155 L HN 0.214 nan 8.230 nan 0.000 0.435 156 I N -0.587 119.929 120.570 -0.091 0.000 2.454 156 I HA -0.268 3.891 4.170 -0.018 0.000 0.254 156 I C 1.820 177.839 176.117 -0.164 0.000 1.156 156 I CA 1.333 62.601 61.300 -0.054 0.000 1.433 156 I CB -0.489 37.410 38.000 -0.169 0.000 1.082 156 I HN 0.246 nan 8.210 nan 0.000 0.432 157 H N -0.598 118.494 119.070 0.037 0.000 2.524 157 H HA 0.257 4.802 4.556 -0.018 0.000 0.299 157 H C 0.292 175.655 175.328 0.060 0.000 1.074 157 H CA -0.176 55.908 56.048 0.061 0.000 1.115 157 H CB -0.270 29.488 29.762 -0.005 0.000 1.522 157 H HN 0.203 nan 8.280 nan 0.000 0.543 158 N N 2.594 121.399 118.700 0.173 0.000 2.426 158 N HA 0.053 4.782 4.740 -0.018 0.000 0.257 158 N C -1.839 173.806 175.510 0.225 0.000 1.002 158 N CA -1.737 51.449 53.050 0.226 0.000 0.942 158 N CB 2.216 40.895 38.487 0.320 0.000 1.112 158 N HN -0.024 nan 8.380 nan 0.000 0.499 159 P HA -0.167 nan 4.420 nan 0.000 0.217 159 P C 0.731 178.001 177.300 -0.049 0.000 1.151 159 P CA 1.531 64.623 63.100 -0.013 0.000 0.849 159 P CB 0.048 31.665 31.700 -0.139 0.000 0.787 160 Y N -2.109 118.232 120.300 0.067 0.000 2.220 160 Y HA -0.090 4.449 4.550 -0.018 0.000 0.291 160 Y C 2.534 178.490 175.900 0.093 0.000 1.129 160 Y CA 0.981 59.103 58.100 0.038 0.000 1.161 160 Y CB -1.140 37.298 38.460 -0.037 0.000 0.997 160 Y HN -0.136 nan 8.280 nan 0.000 0.522 161 F N -0.363 119.734 119.950 0.244 0.000 2.206 161 F HA -0.126 4.391 4.527 -0.016 0.000 0.298 161 F C 2.090 177.975 175.800 0.141 0.000 1.090 161 F CA 0.664 58.792 58.000 0.213 0.000 1.323 161 F CB -0.410 38.721 39.000 0.218 0.000 1.028 161 F HN 0.019 nan 8.300 nan 0.000 0.492 162 I N 0.814 121.428 120.570 0.073 0.000 2.252 162 I HA -0.213 3.946 4.170 -0.018 0.000 0.245 162 I C 2.628 178.623 176.117 -0.205 0.000 1.102 162 I CA 1.471 62.707 61.300 -0.106 0.000 1.385 162 I CB -0.670 37.265 38.000 -0.108 0.000 1.064 162 I HN 0.135 nan 8.210 nan 0.000 0.414 163 R N -0.863 119.556 120.500 -0.134 0.000 2.081 163 R HA -0.278 4.051 4.340 -0.018 0.000 0.235 163 R C 2.527 178.753 176.300 -0.124 0.000 1.131 163 R CA 1.956 57.978 56.100 -0.128 0.000 0.960 163 R CB -0.537 29.702 30.300 -0.101 0.000 0.856 163 R HN 0.555 nan 8.270 nan 0.000 0.436 164 H N -0.326 118.602 119.070 -0.235 0.000 2.353 164 H HA -0.056 4.489 4.556 -0.018 0.000 0.300 164 H C 2.153 177.295 175.328 -0.310 0.000 1.090 164 H CA 2.219 58.119 56.048 -0.247 0.000 1.327 164 H CB -0.197 29.408 29.762 -0.261 0.000 1.383 164 H HN 0.194 nan 8.280 nan 0.000 0.508 165 S N -0.649 114.734 115.700 -0.529 0.000 2.357 165 S HA -0.099 4.360 4.470 -0.018 0.000 0.221 165 S C 2.133 176.562 174.600 -0.285 0.000 1.031 165 S CA 1.291 59.218 58.200 -0.455 0.000 0.982 165 S CB -0.216 62.737 63.200 -0.411 0.000 0.853 165 S HN 0.523 nan 8.310 nan 0.000 0.458 166 M N 1.099 120.547 119.600 -0.253 0.000 2.460 166 M HA 0.006 4.475 4.480 -0.018 0.000 0.263 166 M C 1.763 177.960 176.300 -0.172 0.000 1.071 166 M CA 0.761 55.941 55.300 -0.199 0.000 1.096 166 M CB -0.333 32.142 32.600 -0.209 0.000 1.408 166 M HN 0.273 nan 8.290 nan 0.000 0.463 167 S N -0.217 115.371 115.700 -0.186 0.000 2.562 167 S HA -0.024 4.435 4.470 -0.018 0.000 0.221 167 S C 0.749 175.258 174.600 -0.152 0.000 0.975 167 S CA 0.190 58.302 58.200 -0.147 0.000 0.918 167 S CB 0.139 63.266 63.200 -0.122 0.000 0.772 167 S HN 0.420 nan 8.310 nan 0.000 0.531 168 Q N -0.789 118.901 119.800 -0.184 0.000 2.424 168 Q HA -0.186 4.144 4.340 -0.018 0.000 0.234 168 Q C 0.975 176.887 176.000 -0.147 0.000 0.748 168 Q CA 0.625 56.338 55.803 -0.149 0.000 1.286 168 Q CB -2.354 26.315 28.738 -0.115 0.000 1.494 168 Q HN 0.440 nan 8.270 nan 0.000 0.683 169 I N 0.020 120.469 120.570 -0.202 0.000 2.068 169 I HA -0.300 3.860 4.170 -0.018 0.000 0.238 169 I C 2.410 178.484 176.117 -0.071 0.000 1.046 169 I CA 2.587 63.805 61.300 -0.136 0.000 1.306 169 I CB -1.158 36.730 38.000 -0.187 0.000 1.023 169 I HN 0.423 nan 8.210 nan 0.000 0.399 170 H N 0.609 119.572 119.070 -0.179 0.000 2.353 170 H HA -0.140 4.406 4.556 -0.017 0.000 0.300 170 H C 2.524 177.827 175.328 -0.041 0.000 1.090 170 H CA 2.169 58.190 56.048 -0.045 0.000 1.327 170 H CB -0.081 29.682 29.762 0.001 0.000 1.383 170 H HN 0.217 nan 8.280 nan 0.000 0.508 171 S N -0.653 114.957 115.700 -0.150 0.000 2.399 171 S HA -0.163 4.296 4.470 -0.018 0.000 0.231 171 S C 1.793 176.284 174.600 -0.182 0.000 1.022 171 S CA 1.611 59.708 58.200 -0.172 0.000 0.983 171 S CB -0.413 62.742 63.200 -0.074 0.000 0.803 171 S HN 0.671 nan 8.310 nan 0.000 0.480 172 N N 0.428 119.039 118.700 -0.148 0.000 2.457 172 N HA 0.086 4.815 4.740 -0.018 0.000 0.180 172 N C 0.789 176.226 175.510 -0.121 0.000 1.050 172 N CA 0.614 53.596 53.050 -0.114 0.000 0.906 172 N CB 0.068 38.504 38.487 -0.085 0.000 0.968 172 N HN 0.381 nan 8.380 nan 0.000 0.445 173 N N -0.254 118.349 118.700 -0.163 0.000 2.159 173 N HA 0.053 4.782 4.740 -0.018 0.000 0.217 173 N C -0.468 174.926 175.510 -0.193 0.000 1.223 173 N CA -0.108 52.856 53.050 -0.144 0.000 0.896 173 N CB 0.436 38.865 38.487 -0.098 0.000 1.064 173 N HN 0.082 nan 8.380 nan 0.000 0.518 174 C N 1.838 120.942 119.300 -0.327 0.000 2.662 174 C HA 0.158 4.607 4.460 -0.018 0.000 0.420 174 C C 1.505 176.406 174.990 -0.148 0.000 1.314 174 C CA 0.159 58.984 59.018 -0.322 0.000 1.963 174 C CB -0.028 27.394 27.740 -0.530 0.000 2.686 174 C HN 0.316 nan 8.230 nan 0.000 0.609 175 K N 3.359 123.711 120.400 -0.080 0.000 2.358 175 K HA 0.133 4.442 4.320 -0.018 0.000 0.200 175 K C 1.056 177.638 176.600 -0.029 0.000 1.030 175 K CA 0.186 56.442 56.287 -0.051 0.000 1.097 175 K CB 0.553 33.029 32.500 -0.040 0.000 0.862 175 K HN 0.631 nan 8.250 nan 0.000 0.534 176 V N 0.123 120.027 119.914 -0.017 0.000 2.806 176 V HA 0.042 4.151 4.120 -0.018 0.000 0.239 176 V C 0.726 176.810 176.094 -0.017 0.000 1.113 176 V CA -0.056 62.242 62.300 -0.004 0.000 1.137 176 V CB -0.101 31.736 31.823 0.025 0.000 0.865 176 V HN 0.251 nan 8.190 nan 0.000 0.482 177 R N 0.389 120.876 120.500 -0.022 0.000 3.651 177 R HA -0.142 4.187 4.340 -0.018 0.000 0.292 177 R C 0.082 176.357 176.300 -0.041 0.000 1.161 177 R CA 0.905 56.984 56.100 -0.035 0.000 0.787 177 R CB -2.241 28.032 30.300 -0.045 0.000 1.249 177 R HN 0.494 nan 8.270 nan 0.000 0.476 178 S N -0.131 115.545 115.700 -0.041 0.000 2.733 178 S HA 0.471 4.930 4.470 -0.018 0.000 0.294 178 S C -1.597 172.921 174.600 -0.136 0.000 1.149 178 S CA -1.220 56.925 58.200 -0.091 0.000 1.034 178 S CB 1.705 64.865 63.200 -0.066 0.000 1.015 178 S HN -0.067 nan 8.310 nan 0.000 0.486 179 P HA -0.016 nan 4.420 nan 0.000 0.225 179 P C 0.480 177.581 177.300 -0.333 0.000 1.156 179 P CA 0.756 63.638 63.100 -0.363 0.000 0.787 179 P CB -0.045 31.241 31.700 -0.690 0.000 0.802 180 D N -0.251 119.974 120.400 -0.291 0.000 2.349 180 D HA -0.048 4.582 4.640 -0.018 0.000 0.224 180 D C 1.089 177.363 176.300 -0.043 0.000 1.029 180 D CA 0.599 54.578 54.000 -0.035 0.000 0.879 180 D CB -0.128 40.716 40.800 0.073 0.000 0.906 180 D HN 0.200 nan 8.370 nan 0.000 0.528 181 K N -1.010 119.339 120.400 -0.085 0.000 2.550 181 K HA 0.202 4.511 4.320 -0.018 0.000 0.205 181 K C -0.170 176.374 176.600 -0.095 0.000 1.429 181 K CA -0.060 56.187 56.287 -0.066 0.000 0.997 181 K CB 0.961 33.452 32.500 -0.016 0.000 1.328 181 K HN 0.099 nan 8.250 nan 0.000 0.546 182 C N 1.525 120.783 119.300 -0.069 0.000 2.281 182 C HA 0.424 4.874 4.460 -0.018 0.000 0.325 182 C C 1.296 176.280 174.990 -0.011 0.000 1.282 182 C CA -1.011 58.017 59.018 0.016 0.000 1.640 182 C CB -1.205 26.600 27.740 0.108 0.000 2.288 182 C HN 0.453 nan 8.230 nan 0.000 0.507 183 F N 3.048 123.022 119.950 0.039 0.000 2.065 183 F HA -0.152 4.363 4.527 -0.019 0.000 0.298 183 F C 2.692 178.491 175.800 -0.002 0.000 1.112 183 F CA 2.345 60.367 58.000 0.036 0.000 1.212 183 F CB -0.532 38.464 39.000 -0.007 0.000 0.975 183 F HN 0.635 nan 8.300 nan 0.000 0.476 184 S N -0.987 114.766 115.700 0.089 0.000 2.370 184 S HA -0.219 4.240 4.470 -0.018 0.000 0.226 184 S C 2.229 176.809 174.600 -0.034 0.000 1.033 184 S CA 1.366 59.473 58.200 -0.156 0.000 1.011 184 S CB -0.857 61.819 63.200 -0.874 0.000 0.852 184 S HN 0.437 nan 8.310 nan 0.000 0.457 185 C N 1.518 120.871 119.300 0.089 0.000 2.425 185 C HA -0.009 4.440 4.460 -0.018 0.000 0.277 185 C C 3.034 178.081 174.990 0.095 0.000 1.280 185 C CA 0.488 59.597 59.018 0.151 0.000 1.744 185 C CB -1.531 26.279 27.740 0.117 0.000 1.989 185 C HN 0.683 nan 8.230 nan 0.000 0.491 186 A N 0.281 123.150 122.820 0.081 0.000 1.877 186 A HA -0.117 4.193 4.320 -0.018 0.000 0.216 186 A C 2.084 179.785 177.584 0.194 0.000 1.186 186 A CA 1.507 53.618 52.037 0.123 0.000 0.620 186 A CB -0.613 18.459 19.000 0.119 0.000 0.822 186 A HN 0.603 nan 8.150 nan 0.000 0.443 187 L N -0.565 120.782 121.223 0.208 0.000 2.083 187 L HA -0.186 4.143 4.340 -0.018 0.000 0.209 187 L C 2.070 179.107 176.870 0.279 0.000 1.083 187 L CA 1.329 56.318 54.840 0.247 0.000 0.752 187 L CB -0.609 41.608 42.059 0.263 0.000 0.899 187 L HN 0.285 nan 8.230 nan 0.000 0.433 188 D N 0.093 120.635 120.400 0.237 0.000 2.149 188 D HA -0.214 4.415 4.640 -0.018 0.000 0.198 188 D C 2.143 178.572 176.300 0.215 0.000 0.990 188 D CA 1.206 55.325 54.000 0.198 0.000 0.839 188 D CB 0.050 40.947 40.800 0.162 0.000 0.948 188 D HN 0.182 nan 8.370 nan 0.000 0.460 189 K N 0.326 120.849 120.400 0.205 0.000 2.103 189 K HA -0.008 4.301 4.320 -0.018 0.000 0.204 189 K C 2.123 178.848 176.600 0.209 0.000 1.052 189 K CA 0.543 56.955 56.287 0.207 0.000 0.945 189 K CB -0.067 32.541 32.500 0.180 0.000 0.722 189 K HN 0.068 nan 8.250 nan 0.000 0.443 190 I N 0.172 120.869 120.570 0.212 0.000 2.226 190 I HA -0.268 3.891 4.170 -0.018 0.000 0.245 190 I C 1.994 178.229 176.117 0.196 0.000 1.100 190 I CA 0.887 62.296 61.300 0.181 0.000 1.374 190 I CB -0.201 37.900 38.000 0.169 0.000 1.057 190 I HN -0.026 nan 8.210 nan 0.000 0.413 191 V N 0.357 120.420 119.914 0.248 0.000 2.343 191 V HA -0.348 3.761 4.120 -0.018 0.000 0.247 191 V C 2.442 178.734 176.094 0.330 0.000 1.051 191 V CA 2.304 64.786 62.300 0.305 0.000 1.036 191 V CB -0.980 30.979 31.823 0.226 0.000 0.654 191 V HN 0.533 nan 8.190 nan 0.000 0.451 192 H N 0.086 119.243 119.070 0.145 0.000 2.319 192 H HA -0.193 4.352 4.556 -0.018 0.000 0.299 192 H C 2.431 177.823 175.328 0.108 0.000 1.092 192 H CA 1.915 58.030 56.048 0.112 0.000 1.302 192 H CB 0.231 30.044 29.762 0.086 0.000 1.373 192 H HN 0.505 nan 8.280 nan 0.000 0.497 193 E N -0.157 120.168 120.200 0.209 0.000 2.106 193 E HA -0.136 4.203 4.350 -0.018 0.000 0.192 193 E C 1.977 178.623 176.600 0.077 0.000 0.984 193 E CA 0.785 57.237 56.400 0.087 0.000 0.806 193 E CB 0.202 29.927 29.700 0.041 0.000 0.750 193 E HN 0.372 nan 8.360 nan 0.000 0.458 194 L N -1.028 120.239 121.223 0.073 0.000 2.209 194 L HA -0.059 4.271 4.340 -0.018 0.000 0.207 194 L C 1.374 178.132 176.870 -0.187 0.000 1.094 194 L CA 1.412 56.202 54.840 -0.084 0.000 0.790 194 L CB -0.051 41.907 42.059 -0.168 0.000 0.932 194 L HN 0.130 nan 8.230 nan 0.000 0.447 195 Y N -1.898 118.430 120.300 0.048 0.000 2.483 195 Y HA 0.427 4.967 4.550 -0.018 0.000 0.258 195 Y C 1.562 177.487 175.900 0.042 0.000 1.083 195 Y CA 0.160 58.279 58.100 0.032 0.000 1.283 195 Y CB 0.256 38.724 38.460 0.012 0.000 1.178 195 Y HN 0.031 nan 8.280 nan 0.000 0.515 196 G N -0.283 108.652 108.800 0.224 0.000 3.286 196 G HA2 0.676 4.625 3.960 -0.018 0.000 0.166 196 G HA3 0.676 4.625 3.960 -0.018 0.000 0.166 196 G C -1.294 173.717 174.900 0.185 0.000 1.155 196 G CA -0.254 44.950 45.100 0.174 0.000 0.871 196 G HN 0.091 nan 8.290 nan 0.000 0.637 197 A N -1.059 121.904 122.820 0.239 0.000 2.375 197 A HA 0.637 4.946 4.320 -0.018 0.000 0.295 197 A C -0.006 177.706 177.584 0.213 0.000 1.066 197 A CA -0.443 51.696 52.037 0.170 0.000 0.722 197 A CB 1.753 20.817 19.000 0.106 0.000 1.206 197 A HN 0.684 nan 8.150 nan 0.000 0.435 198 L N 1.986 123.202 121.223 -0.012 0.000 2.307 198 L HA 0.233 4.562 4.340 -0.018 0.000 0.211 198 L C 0.896 177.719 176.870 -0.078 0.000 1.099 198 L CA 1.244 55.925 54.840 -0.266 0.000 0.816 198 L CB -0.197 41.668 42.059 -0.323 0.000 0.952 198 L HN 0.819 nan 8.230 nan 0.000 0.455 199 N N -2.419 116.272 118.700 -0.015 0.000 3.100 199 N HA 0.194 4.923 4.740 -0.018 0.000 0.344 199 N C -0.689 174.834 175.510 0.022 0.000 1.413 199 N CA -0.285 52.767 53.050 0.004 0.000 0.752 199 N CB 1.665 40.149 38.487 -0.005 0.000 1.519 199 N HN -0.104 nan 8.380 nan 0.000 0.620 209 S N 2.145 117.842 115.700 -0.006 0.000 2.727 209 S HA 0.121 4.580 4.470 -0.018 0.000 0.226 209 S C 1.354 175.952 174.600 -0.002 0.000 0.963 209 S CA 0.289 58.487 58.200 -0.004 0.000 0.950 209 S CB -0.513 62.686 63.200 -0.002 0.000 0.779 209 S HN 1.087 nan 8.310 nan 0.000 0.532 210 T N 1.268 115.820 114.554 -0.003 0.000 2.897 210 T HA 0.461 4.800 4.350 -0.018 0.000 0.294 210 T C -0.375 174.323 174.700 -0.004 0.000 1.004 210 T CA -0.708 61.392 62.100 -0.001 0.000 1.106 210 T CB 0.760 69.627 68.868 -0.001 0.000 0.949 210 T HN -0.016 nan 8.240 nan 0.000 0.520 211 N N 1.367 120.067 118.700 -0.001 0.000 2.264 211 N HA 0.384 5.114 4.740 -0.018 0.000 0.288 211 N C -0.585 174.926 175.510 0.000 0.000 1.094 211 N CA -0.785 52.263 53.050 -0.004 0.000 0.817 211 N CB 2.071 40.556 38.487 -0.004 0.000 1.604 211 N HN 0.733 nan 8.380 nan 0.000 0.473 212 R N 0.526 121.025 120.500 -0.002 0.000 3.423 212 R HA -0.150 4.179 4.340 -0.018 0.000 0.271 212 R C -0.084 176.230 176.300 0.023 0.000 1.093 212 R CA 0.532 56.635 56.100 0.005 0.000 0.730 212 R CB -1.048 29.252 30.300 -0.000 0.000 1.190 212 R HN 0.580 nan 8.270 nan 0.000 0.437 213 Q N -1.597 118.218 119.800 0.026 0.000 2.217 213 Q HA 0.100 4.429 4.340 -0.018 0.000 0.217 213 Q C 1.314 177.338 176.000 0.039 0.000 0.844 213 Q CA 0.460 56.306 55.803 0.072 0.000 0.957 213 Q CB 0.781 29.561 28.738 0.070 0.000 1.127 213 Q HN 0.274 nan 8.270 nan 0.000 0.503 214 T N 0.660 115.196 114.554 -0.030 0.000 2.708 214 T HA -0.133 4.207 4.350 -0.018 0.000 0.266 214 T C 1.818 176.450 174.700 -0.114 0.000 1.037 214 T CA 1.730 63.733 62.100 -0.162 0.000 1.146 214 T CB -0.332 68.457 68.868 -0.131 0.000 0.865 214 T HN 0.529 nan 8.240 nan 0.000 0.435 215 G N 0.780 109.653 108.800 0.122 0.000 2.446 215 G HA2 -0.209 3.740 3.960 -0.018 0.000 0.217 215 G HA3 -0.209 3.740 3.960 -0.018 0.000 0.217 215 G C 1.369 176.429 174.900 0.268 0.000 1.168 215 G CA 0.511 45.775 45.100 0.274 0.000 0.771 215 G HN 0.433 nan 8.290 nan 0.000 0.551 216 F N 1.546 121.520 119.950 0.040 0.000 2.171 216 F HA 0.029 4.544 4.527 -0.020 0.000 0.300 216 F C 2.449 178.249 175.800 -0.000 0.000 1.090 216 F CA 0.644 58.658 58.000 0.024 0.000 1.293 216 F CB -0.312 38.683 39.000 -0.008 0.000 1.013 216 F HN 0.116 nan 8.300 nan 0.000 0.486 217 I N -1.314 119.184 120.570 -0.119 0.000 2.252 217 I HA -0.343 3.816 4.170 -0.018 0.000 0.245 217 I C 2.106 178.114 176.117 -0.182 0.000 1.102 217 I CA 1.089 62.227 61.300 -0.269 0.000 1.385 217 I CB -0.657 37.172 38.000 -0.284 0.000 1.064 217 I HN 0.051 nan 8.210 nan 0.000 0.414 218 Y N 0.383 120.649 120.300 -0.058 0.000 2.207 218 Y HA -0.242 4.298 4.550 -0.018 0.000 0.287 218 Y C 2.352 178.207 175.900 -0.074 0.000 1.156 218 Y CA 1.231 59.300 58.100 -0.052 0.000 1.182 218 Y CB -0.578 37.873 38.460 -0.014 0.000 0.979 218 Y HN 0.152 nan 8.280 nan 0.000 0.521 219 L N -1.017 120.276 121.223 0.116 0.000 2.109 219 L HA -0.163 4.167 4.340 -0.018 0.000 0.207 219 L C 1.977 178.861 176.870 0.023 0.000 1.086 219 L CA 1.037 55.934 54.840 0.094 0.000 0.760 219 L CB -0.297 41.914 42.059 0.254 0.000 0.910 219 L HN 0.192 nan 8.230 nan 0.000 0.437 220 L N -0.617 120.538 121.223 -0.115 0.000 2.046 220 L HA -0.217 4.112 4.340 -0.018 0.000 0.208 220 L C 2.486 179.356 176.870 -0.000 0.000 1.077 220 L CA 1.823 56.590 54.840 -0.123 0.000 0.747 220 L CB -0.849 41.032 42.059 -0.298 0.000 0.896 220 L HN 0.259 nan 8.230 nan 0.000 0.432 221 T N -1.283 113.260 114.554 -0.018 0.000 2.746 221 T HA -0.208 4.132 4.350 -0.018 0.000 0.267 221 T C 2.041 176.784 174.700 0.072 0.000 1.039 221 T CA 1.539 63.663 62.100 0.041 0.000 1.142 221 T CB -0.467 68.422 68.868 0.035 0.000 0.866 221 T HN 0.388 nan 8.240 nan 0.000 0.444 222 C N 1.641 120.886 119.300 -0.091 0.000 2.413 222 C HA 0.030 4.479 4.460 -0.018 0.000 0.276 222 C C 3.239 178.115 174.990 -0.190 0.000 1.236 222 C CA 0.392 59.187 59.018 -0.373 0.000 1.735 222 C CB -1.469 25.656 27.740 -1.026 0.000 2.031 222 C HN 0.667 nan 8.230 nan 0.000 0.474 223 A N -0.712 122.148 122.820 0.067 0.000 1.883 223 A HA -0.298 4.012 4.320 -0.018 0.000 0.217 223 A C 1.970 179.742 177.584 0.314 0.000 1.186 223 A CA 1.905 54.200 52.037 0.430 0.000 0.624 223 A CB -1.154 18.050 19.000 0.339 0.000 0.822 223 A HN 0.807 nan 8.150 nan 0.000 0.444 224 W N 0.851 122.195 121.300 0.074 0.000 2.363 224 W HA -0.134 4.514 4.660 -0.020 0.000 0.296 224 W C 2.025 178.586 176.519 0.070 0.000 1.212 224 W CA 1.957 59.335 57.345 0.054 0.000 1.260 224 W CB 0.039 29.507 29.460 0.013 0.000 1.131 224 W HN 0.226 nan 8.180 nan 0.000 0.530 225 K N -0.479 120.045 120.400 0.206 0.000 2.147 225 K HA -0.172 4.138 4.320 -0.018 0.000 0.205 225 K C 1.700 178.256 176.600 -0.073 0.000 1.049 225 K CA 1.155 57.451 56.287 0.015 0.000 0.936 225 K CB -0.299 32.286 32.500 0.142 0.000 0.722 225 K HN 0.203 nan 8.250 nan 0.000 0.446 226 I N 0.998 121.619 120.570 0.086 0.000 3.035 226 I HA -0.037 4.122 4.170 -0.018 0.000 0.271 226 I C 0.185 176.338 176.117 0.060 0.000 1.190 226 I CA 0.585 61.974 61.300 0.147 0.000 1.472 226 I CB -0.878 37.367 38.000 0.407 0.000 1.116 226 I HN 0.313 nan 8.210 nan 0.000 0.443 235 Q N 0.944 120.651 119.800 -0.154 0.000 2.137 235 Q HA 0.321 4.650 4.340 -0.018 0.000 0.198 235 Q C -0.036 175.831 176.000 -0.221 0.000 0.960 235 Q CA 1.855 57.580 55.803 -0.130 0.000 0.847 235 Q CB -0.084 28.613 28.738 -0.069 0.000 0.915 235 Q HN 0.626 nan 8.270 nan 0.000 0.448 236 Q N 0.685 120.194 119.800 -0.484 0.000 2.470 236 Q HA -0.194 4.135 4.340 -0.018 0.000 0.294 236 Q C -1.227 174.608 176.000 -0.275 0.000 1.356 236 Q CA 0.623 55.905 55.803 -0.870 0.000 0.805 236 Q CB -1.604 26.857 28.738 -0.460 0.000 1.157 236 Q HN 0.334 nan 8.270 nan 0.000 0.431 237 D N -0.933 119.424 120.400 -0.072 0.000 2.329 237 D HA 0.454 5.084 4.640 -0.018 0.000 0.232 237 D C 0.843 177.399 176.300 0.426 0.000 1.088 237 D CA 0.540 54.741 54.000 0.336 0.000 0.835 237 D CB 1.152 42.183 40.800 0.385 0.000 1.078 237 D HN 0.244 nan 8.370 nan 0.000 0.495 238 A N 4.432 127.456 122.820 0.341 0.000 1.978 238 A HA -0.225 4.084 4.320 -0.018 0.000 0.220 238 A C 1.987 179.833 177.584 0.436 0.000 1.170 238 A CA 1.324 53.496 52.037 0.225 0.000 0.636 238 A CB -0.737 18.098 19.000 -0.274 0.000 0.810 238 A HN 0.860 nan 8.150 nan 0.000 0.448 239 H N -0.552 118.751 119.070 0.388 0.000 2.357 239 H HA -0.091 4.454 4.556 -0.019 0.000 0.301 239 H C 1.952 177.476 175.328 0.327 0.000 1.082 239 H CA 1.784 57.984 56.048 0.253 0.000 1.342 239 H CB 0.053 29.877 29.762 0.103 0.000 1.389 239 H HN 0.618 nan 8.280 nan 0.000 0.511 240 E N -0.395 119.975 120.200 0.282 0.000 2.153 240 E HA -0.165 4.174 4.350 -0.018 0.000 0.194 240 E C 1.836 178.579 176.600 0.238 0.000 0.988 240 E CA 0.981 57.489 56.400 0.181 0.000 0.811 240 E CB -0.120 29.715 29.700 0.226 0.000 0.746 240 E HN 0.377 nan 8.360 nan 0.000 0.466 241 F N 0.170 120.258 119.950 0.231 0.000 2.293 241 F HA -0.104 4.413 4.527 -0.016 0.000 0.297 241 F C 1.876 177.786 175.800 0.183 0.000 1.089 241 F CA 0.877 59.011 58.000 0.222 0.000 1.377 241 F CB -0.143 38.988 39.000 0.217 0.000 1.051 241 F HN 0.186 nan 8.300 nan 0.000 0.511 242 W N 1.566 122.852 121.300 -0.024 0.000 2.317 242 W HA -0.286 4.363 4.660 -0.019 0.000 0.318 242 W C 1.841 178.179 176.519 -0.302 0.000 1.227 242 W CA 2.193 59.434 57.345 -0.173 0.000 1.269 242 W CB -0.681 28.726 29.460 -0.088 0.000 1.155 242 W HN 0.154 nan 8.180 nan 0.000 0.484 243 Q N -0.550 119.025 119.800 -0.375 0.000 2.119 243 Q HA -0.226 4.103 4.340 -0.018 0.000 0.201 243 Q C 2.213 177.952 176.000 -0.434 0.000 0.972 243 Q CA 2.018 57.526 55.803 -0.492 0.000 0.847 243 Q CB -0.762 27.806 28.738 -0.283 0.000 0.903 243 Q HN 0.360 nan 8.270 nan 0.000 0.433 244 F N 0.891 120.572 119.950 -0.448 0.000 2.102 244 F HA -0.236 4.281 4.527 -0.016 0.000 0.298 244 F C 1.962 177.375 175.800 -0.646 0.000 1.105 244 F CA 1.127 58.854 58.000 -0.455 0.000 1.239 244 F CB -0.108 38.684 39.000 -0.347 0.000 0.991 244 F HN 0.009 nan 8.300 nan 0.000 0.474 245 I N 1.114 121.240 120.570 -0.739 0.000 2.353 245 I HA -0.180 3.979 4.170 -0.018 0.000 0.248 245 I C 2.214 177.869 176.117 -0.770 0.000 1.119 245 I CA 1.250 62.061 61.300 -0.815 0.000 1.417 245 I CB -0.636 36.910 38.000 -0.757 0.000 1.078 245 I HN 0.392 nan 8.210 nan 0.000 0.421 246 I N -1.549 118.494 120.570 -0.878 0.000 2.439 246 I HA -0.173 3.987 4.170 -0.018 0.000 0.251 246 I C 2.181 177.932 176.117 -0.610 0.000 1.139 246 I CA 1.742 62.534 61.300 -0.845 0.000 1.438 246 I CB -1.102 36.169 38.000 -1.215 0.000 1.085 246 I HN 0.212 nan 8.210 nan 0.000 0.427 247 N N 1.353 119.694 118.700 -0.599 0.000 2.166 247 N HA -0.228 4.501 4.740 -0.018 0.000 0.186 247 N C 1.982 177.252 175.510 -0.401 0.000 1.019 247 N CA 1.640 54.430 53.050 -0.433 0.000 0.856 247 N CB -0.140 38.091 38.487 -0.428 0.000 0.993 247 N HN 0.380 nan 8.380 nan 0.000 0.426 248 Q N 0.048 119.462 119.800 -0.645 0.000 2.119 248 Q HA -0.003 4.326 4.340 -0.018 0.000 0.201 248 Q C 2.219 178.039 176.000 -0.300 0.000 0.972 248 Q CA 0.776 56.219 55.803 -0.600 0.000 0.847 248 Q CB -0.163 27.937 28.738 -1.062 0.000 0.903 248 Q HN 0.559 nan 8.270 nan 0.000 0.433 249 I N -0.062 120.342 120.570 -0.276 0.000 2.226 249 I HA -0.297 3.862 4.170 -0.018 0.000 0.245 249 I C 2.457 178.555 176.117 -0.031 0.000 1.100 249 I CA 1.435 62.660 61.300 -0.125 0.000 1.374 249 I CB -0.324 37.599 38.000 -0.129 0.000 1.057 249 I HN 0.256 nan 8.210 nan 0.000 0.413 250 H N 0.806 119.783 119.070 -0.155 0.000 2.326 250 H HA -0.161 4.384 4.556 -0.018 0.000 0.301 250 H C 2.236 177.603 175.328 0.065 0.000 1.081 250 H CA 1.555 57.581 56.048 -0.036 0.000 1.334 250 H CB 0.052 29.766 29.762 -0.080 0.000 1.385 250 H HN 0.146 nan 8.280 nan 0.000 0.504 251 Q N 0.211 119.924 119.800 -0.145 0.000 2.135 251 Q HA -0.158 4.171 4.340 -0.018 0.000 0.204 251 Q C 2.655 178.593 176.000 -0.104 0.000 0.981 251 Q CA 1.523 57.221 55.803 -0.176 0.000 0.856 251 Q CB -0.641 28.040 28.738 -0.094 0.000 0.902 251 Q HN 0.565 nan 8.270 nan 0.000 0.425 252 S N -0.238 115.445 115.700 -0.029 0.000 2.383 252 S HA -0.176 4.283 4.470 -0.018 0.000 0.227 252 S C 1.946 176.608 174.600 0.103 0.000 1.026 252 S CA 0.783 59.020 58.200 0.062 0.000 0.981 252 S CB -0.358 62.896 63.200 0.090 0.000 0.818 252 S HN 0.455 nan 8.310 nan 0.000 0.472 253 Y N 2.176 122.468 120.300 -0.013 0.000 2.097 253 Y HA -0.125 4.414 4.550 -0.018 0.000 0.282 253 Y C 2.233 178.098 175.900 -0.057 0.000 1.152 253 Y CA 2.041 60.144 58.100 0.004 0.000 1.136 253 Y CB -0.728 37.731 38.460 -0.001 0.000 0.975 253 Y HN 0.154 nan 8.280 nan 0.000 0.498 254 V N 0.138 119.967 119.914 -0.142 0.000 2.515 254 V HA -0.259 3.850 4.120 -0.018 0.000 0.250 254 V C 2.324 178.313 176.094 -0.175 0.000 1.058 254 V CA 1.652 63.826 62.300 -0.211 0.000 1.064 254 V CB -0.817 30.875 31.823 -0.219 0.000 0.675 254 V HN 0.483 nan 8.190 nan 0.000 0.461 255 L N 0.366 121.518 121.223 -0.118 0.000 2.141 255 L HA -0.105 4.224 4.340 -0.018 0.000 0.209 255 L C 1.759 178.575 176.870 -0.089 0.000 1.094 255 L CA 1.945 56.740 54.840 -0.075 0.000 0.763 255 L CB -0.702 41.341 42.059 -0.026 0.000 0.908 255 L HN 0.313 nan 8.230 nan 0.000 0.437 256 D N -0.635 119.693 120.400 -0.120 0.000 2.349 256 D HA 0.096 4.725 4.640 -0.018 0.000 0.215 256 D C 0.750 176.941 176.300 -0.181 0.000 1.016 256 D CA 0.220 54.143 54.000 -0.128 0.000 0.870 256 D CB 0.057 40.796 40.800 -0.101 0.000 0.917 256 D HN 0.274 nan 8.370 nan 0.000 0.524 257 L N 2.079 123.156 121.223 -0.244 0.000 2.397 257 L HA 0.116 4.445 4.340 -0.018 0.000 0.271 257 L C -0.878 175.914 176.870 -0.130 0.000 1.148 257 L CA -1.205 53.499 54.840 -0.226 0.000 0.825 257 L CB 0.838 42.737 42.059 -0.268 0.000 1.117 257 L HN -0.153 nan 8.230 nan 0.000 0.456 258 P HA -0.045 nan 4.420 nan 0.000 0.231 258 P C -0.122 177.146 177.300 -0.054 0.000 1.168 258 P CA 0.819 63.879 63.100 -0.066 0.000 0.779 258 P CB 0.187 31.856 31.700 -0.053 0.000 0.844 259 N N -1.263 117.402 118.700 -0.058 0.000 2.636 259 N HA 0.239 4.968 4.740 -0.018 0.000 0.287 259 N C 0.732 176.219 175.510 -0.037 0.000 1.817 259 N CA -0.286 52.741 53.050 -0.039 0.000 0.842 259 N CB -0.432 38.038 38.487 -0.028 0.000 1.353 259 N HN -0.164 nan 8.380 nan 0.000 0.500 260 A N 1.533 124.324 122.820 -0.049 0.000 1.908 260 A HA -0.230 4.079 4.320 -0.018 0.000 0.218 260 A C 1.911 179.487 177.584 -0.014 0.000 1.181 260 A CA 1.612 53.624 52.037 -0.040 0.000 0.627 260 A CB -0.269 18.699 19.000 -0.053 0.000 0.818 260 A HN 0.353 nan 8.150 nan 0.000 0.445 261 K N 0.990 121.382 120.400 -0.014 0.000 1.987 261 K HA -0.192 4.117 4.320 -0.018 0.000 0.216 261 K C 1.848 178.448 176.600 -0.001 0.000 1.051 261 K CA 1.804 58.088 56.287 -0.005 0.000 0.942 261 K CB -0.466 32.029 32.500 -0.007 0.000 0.722 261 K HN 0.731 nan 8.250 nan 0.000 0.444 262 E N 1.047 121.245 120.200 -0.003 0.000 2.274 262 E HA -0.087 4.252 4.350 -0.018 0.000 0.194 262 E C 2.073 178.677 176.600 0.006 0.000 0.996 262 E CA 0.770 57.170 56.400 0.001 0.000 0.840 262 E CB -0.712 28.987 29.700 -0.002 0.000 0.772 262 E HN 0.134 nan 8.360 nan 0.000 0.491 263 V N 1.108 121.027 119.914 0.008 0.000 2.515 263 V HA -0.205 3.904 4.120 -0.018 0.000 0.250 263 V C 2.468 178.578 176.094 0.025 0.000 1.058 263 V CA 1.948 64.261 62.300 0.021 0.000 1.064 263 V CB -0.209 31.633 31.823 0.031 0.000 0.675 263 V HN 0.289 nan 8.190 nan 0.000 0.461 264 S N 0.737 116.450 115.700 0.021 0.000 2.338 264 S HA -0.212 4.247 4.470 -0.018 0.000 0.218 264 S C 2.025 176.631 174.600 0.011 0.000 1.032 264 S CA 1.909 60.121 58.200 0.020 0.000 0.999 264 S CB -0.301 62.911 63.200 0.019 0.000 0.905 264 S HN 0.828 nan 8.310 nan 0.000 0.439 265 R N 1.123 121.628 120.500 0.008 0.000 2.237 265 R HA 0.235 4.564 4.340 -0.018 0.000 0.219 265 R C 2.097 178.401 176.300 0.007 0.000 1.080 265 R CA 1.082 57.185 56.100 0.005 0.000 0.995 265 R CB -0.567 29.736 30.300 0.004 0.000 0.875 265 R HN 0.322 nan 8.270 nan 0.000 0.462 266 A N 1.879 124.705 122.820 0.010 0.000 1.834 266 A HA -0.151 4.159 4.320 -0.018 0.000 0.216 266 A C 1.093 178.684 177.584 0.011 0.000 1.203 266 A CA 1.451 53.495 52.037 0.011 0.000 0.621 266 A CB -0.387 18.622 19.000 0.015 0.000 0.841 266 A HN 0.367 nan 8.150 nan 0.000 0.446 267 N N 0.464 119.172 118.700 0.012 0.000 2.706 267 N HA 0.157 4.886 4.740 -0.018 0.000 0.240 267 N C -1.208 174.304 175.510 0.002 0.000 1.039 267 N CA -0.269 52.787 53.050 0.009 0.000 0.888 267 N CB 0.031 38.526 38.487 0.012 0.000 1.128 267 N HN 0.559 nan 8.380 nan 0.000 0.512 268 N N 2.396 121.096 118.700 -0.000 0.000 1.792 268 N HA -0.221 4.508 4.740 -0.018 0.000 0.321 268 N C -0.466 175.033 175.510 -0.018 0.000 1.314 268 N CA 0.524 53.570 53.050 -0.006 0.000 0.814 268 N CB 0.054 38.538 38.487 -0.005 0.000 1.073 268 N HN 0.390 nan 8.380 nan 0.000 0.503 269 K N -0.697 119.689 120.400 -0.024 0.000 3.356 269 K HA -0.332 3.977 4.320 -0.018 0.000 0.270 269 K C -0.571 175.981 176.600 -0.079 0.000 0.901 269 K CA 0.852 57.108 56.287 -0.052 0.000 0.688 269 K CB -0.885 31.580 32.500 -0.058 0.000 1.460 269 K HN 0.830 nan 8.250 nan 0.000 0.458 270 Q N 0.272 120.039 119.800 -0.054 0.000 2.375 270 Q HA 0.476 4.805 4.340 -0.018 0.000 0.271 270 Q C -1.511 174.466 176.000 -0.038 0.000 1.074 270 Q CA -0.831 54.935 55.803 -0.063 0.000 0.808 270 Q CB 2.282 31.004 28.738 -0.027 0.000 1.327 270 Q HN 0.385 nan 8.270 nan 0.000 0.441 271 C N 3.022 122.282 119.300 -0.066 0.000 2.547 271 C HA 0.447 4.896 4.460 -0.018 0.000 0.313 271 C C 0.215 175.195 174.990 -0.016 0.000 1.191 271 C CA -0.375 58.644 59.018 0.001 0.000 1.474 271 C CB 1.426 29.142 27.740 -0.040 0.000 2.081 271 C HN 0.957 nan 8.230 nan 0.000 0.476 272 E N 1.981 122.149 120.200 -0.052 0.000 2.463 272 E HA 0.078 4.417 4.350 -0.018 0.000 0.193 272 E C 1.041 177.398 176.600 -0.405 0.000 1.041 272 E CA 0.117 56.447 56.400 -0.117 0.000 0.879 272 E CB -0.406 29.324 29.700 0.050 0.000 0.997 272 E HN 0.803 nan 8.360 nan 0.000 0.478 273 C N -0.428 118.423 119.300 -0.749 0.000 2.705 273 C HA 0.231 4.680 4.460 -0.018 0.000 0.382 273 C C 2.163 176.941 174.990 -0.353 0.000 1.322 273 C CA -0.921 57.573 59.018 -0.874 0.000 2.290 273 C CB 0.081 27.331 27.740 -0.817 0.000 2.650 273 C HN 0.283 nan 8.230 nan 0.000 0.695 274 I N 2.091 122.457 120.570 -0.341 0.000 2.208 274 I HA -0.118 4.041 4.170 -0.018 0.000 0.245 274 I C 2.110 178.147 176.117 -0.133 0.000 1.097 274 I CA 1.780 62.898 61.300 -0.304 0.000 1.363 274 I CB -0.482 37.105 38.000 -0.688 0.000 1.051 274 I HN 0.712 nan 8.210 nan 0.000 0.413 275 V N 0.264 120.100 119.914 -0.129 0.000 2.295 275 V HA -0.320 3.789 4.120 -0.018 0.000 0.246 275 V C 2.232 178.251 176.094 -0.124 0.000 1.049 275 V CA 2.479 64.742 62.300 -0.063 0.000 1.024 275 V CB -1.125 30.468 31.823 -0.384 0.000 0.648 275 V HN 0.530 nan 8.190 nan 0.000 0.447 276 H N -0.176 118.852 119.070 -0.070 0.000 2.551 276 H HA -0.005 4.540 4.556 -0.018 0.000 0.266 276 H C 2.055 177.314 175.328 -0.114 0.000 0.977 276 H CA 1.183 57.171 56.048 -0.099 0.000 1.163 276 H CB 0.123 29.814 29.762 -0.119 0.000 1.381 276 H HN 0.602 nan 8.280 nan 0.000 0.581 277 T N -3.261 111.264 114.554 -0.050 0.000 3.040 277 T HA 0.120 4.459 4.350 -0.018 0.000 0.250 277 T C 1.469 176.056 174.700 -0.187 0.000 1.058 277 T CA 0.152 62.197 62.100 -0.093 0.000 0.988 277 T CB 0.138 68.956 68.868 -0.082 0.000 0.993 277 T HN 0.078 nan 8.240 nan 0.000 0.519 278 V N -0.864 118.883 119.914 -0.277 0.000 3.090 278 V HA 0.360 4.469 4.120 -0.018 0.000 0.237 278 V C 1.334 177.052 176.094 -0.626 0.000 1.209 278 V CA 0.281 62.213 62.300 -0.613 0.000 1.209 278 V CB -0.114 31.149 31.823 -0.934 0.000 0.971 278 V HN 0.386 nan 8.190 nan 0.000 0.477 279 F N 0.303 120.183 119.950 -0.116 0.000 2.731 279 F HA 0.345 4.862 4.527 -0.017 0.000 0.298 279 F C 1.122 176.862 175.800 -0.100 0.000 1.106 279 F CA -0.143 57.836 58.000 -0.035 0.000 1.329 279 F CB 0.425 39.460 39.000 0.059 0.000 1.100 279 F HN 0.067 nan 8.300 nan 0.000 0.592 280 E N 0.671 120.857 120.200 -0.024 0.000 2.249 280 E HA 0.513 4.852 4.350 -0.018 0.000 0.280 280 E C 0.027 176.405 176.600 -0.369 0.000 1.016 280 E CA -0.257 56.036 56.400 -0.177 0.000 0.830 280 E CB 1.081 30.752 29.700 -0.048 0.000 1.081 280 E HN 0.241 nan 8.360 nan 0.000 0.395 281 G N 1.391 109.669 108.800 -0.870 0.000 3.176 281 G HA2 0.539 4.488 3.960 -0.018 0.000 0.272 281 G HA3 0.539 4.488 3.960 -0.018 0.000 0.272 281 G C -1.223 173.271 174.900 -0.677 0.000 1.349 281 G CA -0.512 44.111 45.100 -0.795 0.000 0.953 281 G HN 0.564 nan 8.290 nan 0.000 0.559 282 S N -1.071 114.571 115.700 -0.096 0.000 2.541 282 S HA 0.711 5.170 4.470 -0.018 0.000 0.280 282 S C -0.971 173.942 174.600 0.522 0.000 1.112 282 S CA -0.742 57.600 58.200 0.238 0.000 0.925 282 S CB 1.693 65.019 63.200 0.210 0.000 1.067 282 S HN 0.555 nan 8.310 nan 0.000 0.479 283 L N 1.874 123.384 121.223 0.478 0.000 2.325 283 L HA 0.555 4.885 4.340 -0.018 0.000 0.279 283 L C 0.307 177.304 176.870 0.210 0.000 1.054 283 L CA -0.525 54.517 54.840 0.336 0.000 0.804 283 L CB 1.525 43.735 42.059 0.251 0.000 1.200 283 L HN 0.865 nan 8.230 nan 0.000 0.436 284 E N 2.194 122.499 120.200 0.175 0.000 2.109 284 E HA 0.192 4.531 4.350 -0.018 0.000 0.278 284 E C -0.986 175.638 176.600 0.041 0.000 0.954 284 E CA -0.378 56.071 56.400 0.081 0.000 0.779 284 E CB 1.543 31.299 29.700 0.092 0.000 1.093 284 E HN 0.447 nan 8.360 nan 0.000 0.401 285 S N 3.720 119.426 115.700 0.009 0.000 2.420 285 S HA 0.289 4.748 4.470 -0.018 0.000 0.313 285 S C -0.696 173.892 174.600 -0.021 0.000 1.079 285 S CA -0.601 57.590 58.200 -0.014 0.000 1.104 285 S CB 0.398 63.590 63.200 -0.013 0.000 0.969 285 S HN 0.535 nan 8.310 nan 0.000 0.471 286 S N 5.379 121.064 115.700 -0.025 0.000 2.501 286 S HA 0.651 5.110 4.470 -0.018 0.000 0.301 286 S C -0.434 174.148 174.600 -0.030 0.000 1.096 286 S CA -0.875 57.310 58.200 -0.024 0.000 1.063 286 S CB 0.839 64.030 63.200 -0.016 0.000 1.042 286 S HN 0.667 nan 8.310 nan 0.000 0.494 287 I N 3.621 124.176 120.570 -0.025 0.000 2.307 287 I HA 0.314 4.473 4.170 -0.018 0.000 0.289 287 I C 0.666 176.769 176.117 -0.023 0.000 1.021 287 I CA -0.832 60.453 61.300 -0.025 0.000 1.224 287 I CB 1.267 39.254 38.000 -0.021 0.000 1.376 287 I HN 0.777 nan 8.210 nan 0.000 0.470 294 N N 0.081 118.779 118.700 -0.003 0.000 2.408 294 N HA 0.234 4.963 4.740 -0.018 0.000 0.260 294 N C -0.599 174.909 175.510 -0.005 0.000 1.242 294 N CA -0.279 52.770 53.050 -0.002 0.000 0.959 294 N CB 0.498 38.985 38.487 -0.001 0.000 1.201 294 N HN 0.293 nan 8.380 nan 0.000 0.511 295 N N -0.673 118.025 118.700 -0.004 0.000 2.414 295 N HA 0.125 4.854 4.740 -0.018 0.000 0.256 295 N C 0.441 175.946 175.510 -0.009 0.000 1.029 295 N CA -0.662 52.383 53.050 -0.008 0.000 0.948 295 N CB 1.406 39.889 38.487 -0.007 0.000 1.102 295 N HN 0.701 nan 8.380 nan 0.000 0.496 296 S N 2.297 117.991 115.700 -0.011 0.000 2.359 296 S HA -0.226 4.234 4.470 -0.018 0.000 0.223 296 S C 0.558 175.150 174.600 -0.012 0.000 1.039 296 S CA 1.243 59.437 58.200 -0.011 0.000 1.042 296 S CB -0.076 63.117 63.200 -0.012 0.000 0.915 296 S HN 0.766 nan 8.310 nan 0.000 0.439 297 K N -1.152 119.240 120.400 -0.015 0.000 2.512 297 K HA 0.516 4.825 4.320 -0.018 0.000 0.263 297 K C -1.786 174.801 176.600 -0.021 0.000 0.966 297 K CA -0.602 55.675 56.287 -0.017 0.000 0.851 297 K CB 2.173 34.664 32.500 -0.016 0.000 1.395 297 K HN 0.075 nan 8.250 nan 0.000 0.440 298 T N 1.641 116.179 114.554 -0.027 0.000 3.109 298 T HA 0.328 4.668 4.350 -0.018 0.000 0.311 298 T C -1.656 173.018 174.700 -0.044 0.000 1.011 298 T CA -0.481 61.596 62.100 -0.038 0.000 1.026 298 T CB 1.531 70.369 68.868 -0.051 0.000 1.047 298 T HN 0.584 nan 8.240 nan 0.000 0.448 299 T N 4.797 119.329 114.554 -0.037 0.000 2.779 299 T HA 0.566 4.905 4.350 -0.018 0.000 0.280 299 T C -0.198 174.481 174.700 -0.035 0.000 0.987 299 T CA -0.729 61.352 62.100 -0.031 0.000 0.966 299 T CB 0.642 69.502 68.868 -0.013 0.000 0.933 299 T HN 0.340 nan 8.240 nan 0.000 0.442 300 I N 3.514 124.055 120.570 -0.048 0.000 2.359 300 I HA 0.444 4.603 4.170 -0.018 0.000 0.294 300 I C -0.193 175.940 176.117 0.028 0.000 0.987 300 I CA -0.719 60.561 61.300 -0.033 0.000 1.225 300 I CB 1.350 39.285 38.000 -0.108 0.000 1.366 300 I HN 0.591 nan 8.210 nan 0.000 0.466 301 D N 7.669 128.119 120.400 0.084 0.000 2.788 301 D HA 0.343 4.972 4.640 -0.018 0.000 0.247 301 D C -2.510 173.883 176.300 0.155 0.000 1.236 301 D CA -0.945 53.114 54.000 0.098 0.000 0.898 301 D CB 2.919 43.777 40.800 0.096 0.000 1.401 301 D HN 0.206 nan 8.370 nan 0.000 0.549 302 P HA 0.237 nan 4.420 nan 0.000 0.272 302 P C -0.681 176.717 177.300 0.163 0.000 1.230 302 P CA -0.269 62.865 63.100 0.055 0.000 0.788 302 P CB 0.460 32.151 31.700 -0.014 0.000 0.949 303 F N -1.247 118.745 119.950 0.070 0.000 2.613 303 F HA 0.529 5.045 4.527 -0.018 0.000 0.314 303 F C 0.122 175.970 175.800 0.081 0.000 1.075 303 F CA -1.094 56.947 58.000 0.069 0.000 0.945 303 F CB 0.805 39.846 39.000 0.068 0.000 1.310 303 F HN 0.018 nan 8.300 nan 0.000 0.467 304 L N 0.350 121.722 121.223 0.249 0.000 2.609 304 L HA 0.314 4.643 4.340 -0.018 0.000 0.230 304 L C -0.925 176.184 176.870 0.398 0.000 1.087 304 L CA 0.184 55.143 54.840 0.198 0.000 0.874 304 L CB 0.139 42.236 42.059 0.063 0.000 1.114 304 L HN 0.874 nan 8.230 nan 0.000 0.488 305 D N -1.442 119.231 120.400 0.455 0.000 2.599 305 D HA 0.412 5.041 4.640 -0.018 0.000 0.252 305 D C -0.891 175.464 176.300 0.092 0.000 1.232 305 D CA -0.608 53.577 54.000 0.308 0.000 0.819 305 D CB 1.207 42.127 40.800 0.201 0.000 1.401 305 D HN -0.218 nan 8.370 nan 0.000 0.429 306 L N 0.931 122.033 121.223 -0.202 0.000 2.272 306 L HA 0.498 4.827 4.340 -0.018 0.000 0.289 306 L C -0.401 176.254 176.870 -0.359 0.000 1.032 306 L CA -0.754 53.832 54.840 -0.424 0.000 0.810 306 L CB 1.636 43.274 42.059 -0.703 0.000 1.205 306 L HN 0.399 nan 8.230 nan 0.000 0.422 307 S N 4.845 120.382 115.700 -0.272 0.000 2.422 307 S HA 0.573 5.032 4.470 -0.018 0.000 0.298 307 S C -0.170 174.295 174.600 -0.224 0.000 1.118 307 S CA -0.492 57.548 58.200 -0.267 0.000 1.083 307 S CB 0.550 63.638 63.200 -0.188 0.000 0.971 307 S HN 0.339 nan 8.310 nan 0.000 0.478 308 L N 2.604 123.674 121.223 -0.256 0.000 2.331 308 L HA 0.516 4.846 4.340 -0.018 0.000 0.275 308 L C 0.323 177.114 176.870 -0.131 0.000 1.022 308 L CA -0.840 53.882 54.840 -0.197 0.000 0.812 308 L CB 1.150 43.049 42.059 -0.267 0.000 1.257 308 L HN 0.498 nan 8.230 nan 0.000 0.435 309 D N 2.064 122.422 120.400 -0.070 0.000 2.256 309 D HA 0.244 4.873 4.640 -0.018 0.000 0.250 309 D C 0.434 176.701 176.300 -0.055 0.000 1.093 309 D CA -0.244 53.727 54.000 -0.048 0.000 0.882 309 D CB 1.807 42.600 40.800 -0.012 0.000 1.185 309 D HN 0.589 nan 8.370 nan 0.000 0.437 310 I N -0.379 120.159 120.570 -0.053 0.000 4.227 310 I HA 0.255 4.414 4.170 -0.018 0.000 0.334 310 I C 0.257 176.357 176.117 -0.029 0.000 1.341 310 I CA -0.620 60.648 61.300 -0.053 0.000 1.123 310 I CB 0.252 38.210 38.000 -0.070 0.000 1.097 310 I HN -0.049 nan 8.210 nan 0.000 0.399 311 K N 3.452 123.842 120.400 -0.017 0.000 2.491 311 K HA -0.032 4.277 4.320 -0.018 0.000 0.279 311 K C -0.107 176.493 176.600 0.000 0.000 1.026 311 K CA 0.826 57.110 56.287 -0.005 0.000 1.070 311 K CB 0.027 32.527 32.500 0.000 0.000 0.887 311 K HN 0.265 nan 8.250 nan 0.000 0.481 312 D N 1.557 121.960 120.400 0.005 0.000 2.911 312 D HA -0.187 4.442 4.640 -0.018 0.000 0.227 312 D C -0.649 175.657 176.300 0.009 0.000 1.164 312 D CA 1.338 55.344 54.000 0.010 0.000 0.782 312 D CB -0.580 40.227 40.800 0.011 0.000 1.094 312 D HN 0.526 nan 8.370 nan 0.000 0.425 313 K N -0.258 120.143 120.400 0.001 0.000 2.328 313 K HA 0.475 4.785 4.320 -0.018 0.000 0.246 313 K C 0.972 177.564 176.600 -0.012 0.000 0.955 313 K CA -0.808 55.478 56.287 -0.002 0.000 0.817 313 K CB 2.293 34.786 32.500 -0.012 0.000 1.208 313 K HN -0.191 nan 8.250 nan 0.000 0.432 314 K N 0.920 121.315 120.400 -0.008 0.000 2.412 314 K HA 0.138 4.447 4.320 -0.018 0.000 0.202 314 K C -0.316 176.242 176.600 -0.071 0.000 1.102 314 K CA 0.347 56.624 56.287 -0.016 0.000 1.027 314 K CB 0.783 33.303 32.500 0.035 0.000 0.931 314 K HN 0.360 nan 8.250 nan 0.000 0.557 315 K N 0.492 120.861 120.400 -0.051 0.000 2.502 315 K HA 0.189 4.499 4.320 -0.018 0.000 0.257 315 K C -0.034 176.527 176.600 -0.064 0.000 0.938 315 K CA -0.502 55.752 56.287 -0.054 0.000 0.819 315 K CB 2.288 34.809 32.500 0.034 0.000 1.333 315 K HN -0.199 nan 8.250 nan 0.000 0.434 316 L N 1.487 122.639 121.223 -0.118 0.000 2.083 316 L HA -0.125 4.204 4.340 -0.018 0.000 0.209 316 L C 1.593 178.352 176.870 -0.184 0.000 1.083 316 L CA 1.918 56.645 54.840 -0.189 0.000 0.752 316 L CB -0.342 41.574 42.059 -0.238 0.000 0.899 316 L HN 0.674 nan 8.230 nan 0.000 0.433 317 Y N 0.594 120.871 120.300 -0.039 0.000 2.165 317 Y HA -0.248 4.292 4.550 -0.017 0.000 0.286 317 Y C 2.553 178.473 175.900 0.033 0.000 1.155 317 Y CA 1.834 59.944 58.100 0.016 0.000 1.164 317 Y CB -0.607 37.908 38.460 0.092 0.000 0.978 317 Y HN 0.355 nan 8.280 nan 0.000 0.513 318 E N -1.409 118.894 120.200 0.172 0.000 2.160 318 E HA -0.225 4.114 4.350 -0.018 0.000 0.195 318 E C 2.230 178.867 176.600 0.062 0.000 0.991 318 E CA 1.387 57.855 56.400 0.112 0.000 0.810 318 E CB -0.360 29.381 29.700 0.069 0.000 0.742 318 E HN 0.419 nan 8.360 nan 0.000 0.466 319 C N 0.383 119.677 119.300 -0.010 0.000 2.466 319 C HA -0.050 4.400 4.460 -0.018 0.000 0.278 319 C C 2.550 177.506 174.990 -0.057 0.000 1.288 319 C CA 0.277 59.262 59.018 -0.054 0.000 1.722 319 C CB -0.791 26.871 27.740 -0.130 0.000 2.017 319 C HN 0.390 nan 8.230 nan 0.000 0.488 320 L N 0.740 121.862 121.223 -0.168 0.000 2.056 320 L HA -0.135 4.195 4.340 -0.018 0.000 0.207 320 L C 2.303 179.225 176.870 0.087 0.000 1.078 320 L CA 1.438 56.074 54.840 -0.340 0.000 0.749 320 L CB -0.782 40.650 42.059 -1.045 0.000 0.901 320 L HN 0.269 nan 8.230 nan 0.000 0.433 321 D N -0.557 120.004 120.400 0.268 0.000 2.116 321 D HA -0.221 4.408 4.640 -0.018 0.000 0.193 321 D C 2.362 178.826 176.300 0.274 0.000 0.998 321 D CA 1.739 55.987 54.000 0.415 0.000 0.836 321 D CB -0.206 40.768 40.800 0.290 0.000 0.951 321 D HN 0.155 nan 8.370 nan 0.000 0.449 322 S N -0.454 115.353 115.700 0.178 0.000 2.348 322 S HA -0.199 4.260 4.470 -0.018 0.000 0.221 322 S C 1.973 176.660 174.600 0.145 0.000 1.033 322 S CA 1.178 59.451 58.200 0.123 0.000 1.010 322 S CB -0.657 62.590 63.200 0.080 0.000 0.891 322 S HN 0.356 nan 8.310 nan 0.000 0.442 323 F N 1.448 121.403 119.950 0.008 0.000 2.250 323 F HA -0.113 4.403 4.527 -0.018 0.000 0.301 323 F C 2.123 177.977 175.800 0.090 0.000 1.077 323 F CA 2.106 60.104 58.000 -0.003 0.000 1.348 323 F CB -0.462 38.484 39.000 -0.089 0.000 1.040 323 F HN 0.473 nan 8.300 nan 0.000 0.509 324 H N 0.569 119.648 119.070 0.016 0.000 2.526 324 H HA 0.203 4.748 4.556 -0.018 0.000 0.274 324 H C 0.147 175.449 175.328 -0.044 0.000 0.999 324 H CA -0.328 55.691 56.048 -0.049 0.000 1.157 324 H CB 0.080 30.047 29.762 0.342 0.000 1.407 324 H HN 0.206 nan 8.280 nan 0.000 0.568 325 K N 1.903 122.261 120.400 -0.069 0.000 2.295 325 K HA 0.096 4.405 4.320 -0.018 0.000 0.270 325 K C -0.019 176.490 176.600 -0.152 0.000 1.011 325 K CA -0.094 56.132 56.287 -0.101 0.000 0.953 325 K CB 1.250 33.731 32.500 -0.032 0.000 0.956 325 K HN 0.185 nan 8.250 nan 0.000 0.477 326 K N 2.496 122.812 120.400 -0.140 0.000 2.270 326 K HA 0.097 4.406 4.320 -0.018 0.000 0.276 326 K C 0.033 176.586 176.600 -0.078 0.000 1.023 326 K CA -0.143 56.074 56.287 -0.116 0.000 0.955 326 K CB 0.687 33.127 32.500 -0.101 0.000 0.975 326 K HN 0.432 nan 8.250 nan 0.000 0.471 327 E N 1.818 121.977 120.200 -0.069 0.000 2.440 327 E HA 0.387 4.726 4.350 -0.018 0.000 0.263 327 E C -0.802 175.773 176.600 -0.042 0.000 0.938 327 E CA -0.916 55.453 56.400 -0.050 0.000 0.831 327 E CB 1.581 31.251 29.700 -0.050 0.000 1.456 327 E HN 0.545 nan 8.360 nan 0.000 0.427 338 E N -0.850 119.346 120.200 -0.007 0.000 2.132 338 E HA 0.036 4.375 4.350 -0.018 0.000 0.193 338 E C 1.154 177.751 176.600 -0.006 0.000 0.951 338 E CA 1.274 57.670 56.400 -0.006 0.000 0.843 338 E CB 0.626 30.323 29.700 -0.005 0.000 0.807 338 E HN 0.831 nan 8.360 nan 0.000 0.467 339 C N 1.435 120.731 119.300 -0.007 0.000 3.395 339 C HA 0.511 4.961 4.460 -0.018 0.000 0.264 339 C C -0.418 174.567 174.990 -0.008 0.000 2.141 339 C CA -0.431 58.583 59.018 -0.007 0.000 1.689 339 C CB -1.279 26.457 27.740 -0.006 0.000 3.416 339 C HN 0.337 nan 8.230 nan 0.000 0.432 346 I N 1.274 121.828 120.570 -0.028 0.000 2.545 346 I HA 0.632 4.791 4.170 -0.018 0.000 0.292 346 I C -0.650 175.442 176.117 -0.042 0.000 1.040 346 I CA -0.614 60.665 61.300 -0.036 0.000 1.068 346 I CB 1.697 39.674 38.000 -0.040 0.000 1.251 346 I HN 0.806 nan 8.210 nan 0.000 0.424 347 K N 7.043 127.414 120.400 -0.049 0.000 2.130 347 K HA 0.446 4.755 4.320 -0.018 0.000 0.268 347 K C -1.297 175.254 176.600 -0.082 0.000 0.983 347 K CA -0.446 55.806 56.287 -0.057 0.000 0.893 347 K CB 1.488 33.956 32.500 -0.053 0.000 1.066 347 K HN 0.819 nan 8.250 nan 0.000 0.450 348 Q N 4.203 123.950 119.800 -0.089 0.000 2.284 348 Q HA 0.297 4.627 4.340 -0.018 0.000 0.269 348 Q C -1.737 174.192 176.000 -0.118 0.000 1.026 348 Q CA -0.668 55.057 55.803 -0.129 0.000 0.831 348 Q CB 1.753 30.402 28.738 -0.147 0.000 1.322 348 Q HN 0.639 nan 8.270 nan 0.000 0.419 349 L N 2.718 123.831 121.223 -0.184 0.000 2.275 349 L HA 0.804 5.133 4.340 -0.018 0.000 0.288 349 L C 0.098 176.937 176.870 -0.052 0.000 1.046 349 L CA -0.225 54.486 54.840 -0.216 0.000 0.805 349 L CB 1.302 43.052 42.059 -0.515 0.000 1.193 349 L HN 0.830 nan 8.230 nan 0.000 0.426 350 G N 4.371 113.233 108.800 0.103 0.000 2.708 350 G HA2 0.484 4.433 3.960 -0.018 0.000 0.289 350 G HA3 0.484 4.433 3.960 -0.018 0.000 0.289 350 G C -1.059 173.990 174.900 0.248 0.000 1.416 350 G CA -0.655 44.610 45.100 0.275 0.000 0.829 350 G HN 0.285 nan 8.290 nan 0.000 0.480 351 I N 1.417 122.134 120.570 0.246 0.000 2.352 351 I HA 0.162 4.321 4.170 -0.018 0.000 0.290 351 I C 1.047 177.322 176.117 0.262 0.000 1.036 351 I CA -0.129 61.335 61.300 0.273 0.000 1.336 351 I CB 1.098 39.239 38.000 0.235 0.000 1.407 351 I HN 0.793 nan 8.210 nan 0.000 0.497 352 H N 7.287 126.468 119.070 0.186 0.000 2.355 352 H HA 0.194 4.739 4.556 -0.018 0.000 0.303 352 H C -0.075 175.323 175.328 0.115 0.000 1.061 352 H CA 1.503 57.628 56.048 0.129 0.000 1.368 352 H CB 0.635 30.463 29.762 0.110 0.000 1.412 352 H HN 0.297 nan 8.280 nan 0.000 0.523 353 K N 0.781 121.216 120.400 0.059 0.000 2.427 353 K HA 0.294 4.603 4.320 -0.018 0.000 0.252 353 K C -1.098 175.550 176.600 0.081 0.000 0.931 353 K CA -0.557 55.712 56.287 -0.030 0.000 0.793 353 K CB 2.636 35.085 32.500 -0.085 0.000 1.211 353 K HN 0.152 nan 8.250 nan 0.000 0.426 354 L N 3.937 125.210 121.223 0.082 0.000 2.379 354 L HA 0.480 4.809 4.340 -0.018 0.000 0.269 354 L C -1.780 175.132 176.870 0.070 0.000 1.084 354 L CA -1.702 53.231 54.840 0.156 0.000 0.802 354 L CB 1.275 43.472 42.059 0.229 0.000 1.175 354 L HN 0.395 nan 8.230 nan 0.000 0.448 355 P HA 0.278 nan 4.420 nan 0.000 0.283 355 P C -0.255 177.087 177.300 0.071 0.000 1.271 355 P CA -0.597 62.504 63.100 0.002 0.000 0.841 355 P CB 1.536 33.227 31.700 -0.015 0.000 1.122 356 S N -0.589 115.045 115.700 -0.110 0.000 2.387 356 S HA 0.027 4.486 4.470 -0.018 0.000 0.226 356 S C 0.964 175.515 174.600 -0.081 0.000 1.026 356 S CA 0.571 58.668 58.200 -0.171 0.000 0.972 356 S CB -0.161 62.740 63.200 -0.497 0.000 0.814 356 S HN 0.323 nan 8.310 nan 0.000 0.477 357 V N 2.896 122.693 119.914 -0.195 0.000 2.378 357 V HA 0.449 4.559 4.120 -0.018 0.000 0.288 357 V C -0.763 175.418 176.094 0.145 0.000 1.016 357 V CA -0.793 61.519 62.300 0.020 0.000 0.840 357 V CB 1.489 33.233 31.823 -0.132 0.000 0.994 357 V HN 0.260 nan 8.190 nan 0.000 0.431 358 L N 7.163 128.459 121.223 0.122 0.000 2.264 358 L HA 0.711 5.040 4.340 -0.018 0.000 0.289 358 L C -0.331 176.510 176.870 -0.049 0.000 1.044 358 L CA 0.065 54.877 54.840 -0.047 0.000 0.807 358 L CB 1.583 43.329 42.059 -0.520 0.000 1.192 358 L HN 0.523 nan 8.230 nan 0.000 0.425 359 V N 7.086 126.950 119.914 -0.083 0.000 2.448 359 V HA 0.603 4.712 4.120 -0.018 0.000 0.295 359 V C -0.950 174.907 176.094 -0.396 0.000 1.025 359 V CA -0.519 61.537 62.300 -0.407 0.000 0.859 359 V CB 1.553 32.939 31.823 -0.729 0.000 0.988 359 V HN 0.725 nan 8.190 nan 0.000 0.431 360 L N 6.270 127.197 121.223 -0.493 0.000 2.322 360 L HA 0.608 4.937 4.340 -0.018 0.000 0.281 360 L C -0.224 176.329 176.870 -0.528 0.000 1.014 360 L CA -0.405 54.167 54.840 -0.446 0.000 0.815 360 L CB 1.799 43.629 42.059 -0.382 0.000 1.247 360 L HN 0.717 nan 8.230 nan 0.000 0.421 361 Q N 4.088 123.575 119.800 -0.523 0.000 2.307 361 Q HA 0.488 4.817 4.340 -0.018 0.000 0.262 361 Q C -1.440 174.264 176.000 -0.492 0.000 0.961 361 Q CA -0.673 54.740 55.803 -0.650 0.000 0.882 361 Q CB 1.526 29.737 28.738 -0.878 0.000 1.264 361 Q HN 0.621 nan 8.270 nan 0.000 0.446 362 L N 4.748 125.712 121.223 -0.431 0.000 2.261 362 L HA 0.366 4.695 4.340 -0.018 0.000 0.289 362 L C 0.055 176.814 176.870 -0.185 0.000 1.059 362 L CA -0.483 54.201 54.840 -0.259 0.000 0.816 362 L CB 0.761 42.708 42.059 -0.187 0.000 1.191 362 L HN 0.478 nan 8.230 nan 0.000 0.431 363 K N 4.358 124.657 120.400 -0.168 0.000 2.402 363 K HA 0.113 4.423 4.320 -0.018 0.000 0.285 363 K C 0.491 177.026 176.600 -0.109 0.000 1.054 363 K CA 0.166 56.381 56.287 -0.121 0.000 1.001 363 K CB 0.908 33.356 32.500 -0.087 0.000 0.946 363 K HN 0.556 nan 8.250 nan 0.000 0.473 364 R N 1.998 122.370 120.500 -0.212 0.000 2.517 364 R HA 0.169 4.498 4.340 -0.018 0.000 0.265 364 R C -0.215 176.019 176.300 -0.111 0.000 0.921 364 R CA -0.069 55.886 56.100 -0.243 0.000 1.054 364 R CB 0.634 30.701 30.300 -0.388 0.000 1.340 364 R HN 0.435 nan 8.270 nan 0.000 0.551 365 F N 1.913 121.821 119.950 -0.070 0.000 2.361 365 F HA 0.340 4.860 4.527 -0.012 0.000 0.364 365 F C 0.182 175.863 175.800 -0.198 0.000 1.117 365 F CA -0.954 56.938 58.000 -0.181 0.000 1.071 365 F CB 1.353 40.270 39.000 -0.139 0.000 1.188 365 F HN -0.253 nan 8.300 nan 0.000 0.464 366 E N 3.074 123.236 120.200 -0.064 0.000 2.216 366 E HA 0.251 4.590 4.350 -0.018 0.000 0.279 366 E C -0.795 175.632 176.600 -0.288 0.000 0.997 366 E CA -0.669 55.684 56.400 -0.078 0.000 0.817 366 E CB 1.227 30.914 29.700 -0.021 0.000 1.096 366 E HN 0.531 nan 8.360 nan 0.000 0.393 367 H N 3.366 122.471 119.070 0.058 0.000 2.792 367 H HA 0.201 4.751 4.556 -0.010 0.000 0.298 367 H C -0.504 174.840 175.328 0.027 0.000 1.042 367 H CA -0.650 55.419 56.048 0.035 0.000 1.300 367 H CB 0.490 30.275 29.762 0.039 0.000 1.431 367 H HN 0.194 nan 8.280 nan 0.000 0.496 368 L N 2.119 123.393 121.223 0.084 0.000 2.456 368 L HA -0.027 4.302 4.340 -0.018 0.000 0.257 368 L C 1.705 178.609 176.870 0.058 0.000 1.162 368 L CA -0.296 54.579 54.840 0.058 0.000 0.808 368 L CB 0.532 42.608 42.059 0.029 0.000 1.136 368 L HN 0.419 nan 8.230 nan 0.000 0.466 369 L N 1.922 123.171 121.223 0.043 0.000 2.191 369 L HA -0.140 4.190 4.340 -0.018 0.000 0.212 369 L C 1.843 178.730 176.870 0.028 0.000 1.103 369 L CA 1.287 56.148 54.840 0.035 0.000 0.769 369 L CB -0.835 41.240 42.059 0.027 0.000 0.908 369 L HN 0.931 nan 8.230 nan 0.000 0.438 370 N N -0.870 117.845 118.700 0.025 0.000 2.461 370 N HA 0.077 4.806 4.740 -0.018 0.000 0.188 370 N C 1.344 176.866 175.510 0.021 0.000 1.134 370 N CA 0.829 53.891 53.050 0.019 0.000 0.878 370 N CB -0.155 38.340 38.487 0.014 0.000 0.972 370 N HN 0.260 nan 8.380 nan 0.000 0.456 371 G N -0.432 108.386 108.800 0.031 0.000 2.176 371 G HA2 -0.300 3.650 3.960 -0.018 0.000 0.253 371 G HA3 -0.300 3.650 3.960 -0.018 0.000 0.253 371 G C 0.105 175.024 174.900 0.031 0.000 0.979 371 G CA 0.446 45.567 45.100 0.035 0.000 0.641 371 G HN 0.856 nan 8.290 nan 0.000 0.530 372 S N -0.747 114.966 115.700 0.021 0.000 2.669 372 S HA 0.676 5.135 4.470 -0.018 0.000 0.270 372 S C -0.129 174.466 174.600 -0.007 0.000 1.225 372 S CA -0.026 58.177 58.200 0.005 0.000 0.991 372 S CB 1.633 64.832 63.200 -0.002 0.000 0.987 372 S HN 0.487 nan 8.310 nan 0.000 0.552 373 N N -0.290 118.383 118.700 -0.044 0.000 2.249 373 N HA 0.494 5.224 4.740 -0.018 0.000 0.296 373 N C -1.206 174.241 175.510 -0.105 0.000 1.051 373 N CA -0.683 52.295 53.050 -0.119 0.000 0.815 373 N CB 1.862 40.250 38.487 -0.166 0.000 1.487 373 N HN 0.611 nan 8.380 nan 0.000 0.475 374 R N 1.705 122.138 120.500 -0.113 0.000 2.513 374 R HA 0.339 4.668 4.340 -0.018 0.000 0.301 374 R C -1.318 174.967 176.300 -0.026 0.000 0.968 374 R CA -0.793 55.275 56.100 -0.053 0.000 0.872 374 R CB 1.076 31.359 30.300 -0.027 0.000 1.177 374 R HN 0.377 nan 8.270 nan 0.000 0.444 375 K N 4.513 124.919 120.400 0.011 0.000 2.183 375 K HA 0.334 4.643 4.320 -0.018 0.000 0.274 375 K C -1.260 175.378 176.600 0.064 0.000 1.009 375 K CA -0.340 55.995 56.287 0.081 0.000 0.888 375 K CB 0.968 33.529 32.500 0.102 0.000 1.078 375 K HN 0.464 nan 8.250 nan 0.000 0.459 376 L N 4.512 125.771 121.223 0.060 0.000 2.255 376 L HA 0.323 4.652 4.340 -0.018 0.000 0.289 376 L C -0.009 176.889 176.870 0.046 0.000 1.046 376 L CA -0.370 54.491 54.840 0.035 0.000 0.816 376 L CB 1.320 43.385 42.059 0.010 0.000 1.197 376 L HN 0.699 nan 8.230 nan 0.000 0.427 377 D N 1.372 121.807 120.400 0.058 0.000 2.358 377 D HA 0.054 4.683 4.640 -0.018 0.000 0.224 377 D C -0.201 176.150 176.300 0.086 0.000 1.123 377 D CA 0.016 54.062 54.000 0.076 0.000 0.833 377 D CB 0.290 41.133 40.800 0.073 0.000 0.946 377 D HN 0.603 nan 8.370 nan 0.000 0.505 378 D N 0.672 121.112 120.400 0.066 0.000 2.493 378 D HA -0.059 4.570 4.640 -0.018 0.000 0.240 378 D C 0.125 176.490 176.300 0.110 0.000 1.142 378 D CA 0.163 54.209 54.000 0.077 0.000 0.872 378 D CB 0.447 41.268 40.800 0.034 0.000 1.173 378 D HN 0.008 nan 8.370 nan 0.000 0.467 379 F N 4.114 124.076 119.950 0.020 0.000 2.495 379 F HA 0.269 4.782 4.527 -0.023 0.000 0.365 379 F C -0.596 175.222 175.800 0.031 0.000 1.090 379 F CA -0.449 57.568 58.000 0.027 0.000 1.235 379 F CB 0.338 39.344 39.000 0.010 0.000 1.119 379 F HN 0.183 nan 8.300 nan 0.000 0.562 380 I N 5.757 125.778 120.570 -0.915 0.000 2.447 380 I HA 0.167 4.326 4.170 -0.018 0.000 0.287 380 I C -0.266 175.262 176.117 -0.981 0.000 1.023 380 I CA -0.627 60.247 61.300 -0.710 0.000 1.083 380 I CB 1.467 39.286 38.000 -0.301 0.000 1.245 380 I HN 0.630 nan 8.210 nan 0.000 0.434 381 E N 6.593 126.322 120.200 -0.785 0.000 2.344 381 E HA 0.314 4.653 4.350 -0.018 0.000 0.270 381 E C -1.384 175.095 176.600 -0.200 0.000 1.021 381 E CA -0.132 55.987 56.400 -0.467 0.000 0.887 381 E CB 0.631 30.255 29.700 -0.127 0.000 0.997 381 E HN 0.371 nan 8.360 nan 0.000 0.429 382 F N 3.368 123.214 119.950 -0.174 0.000 2.565 382 F HA 0.684 5.199 4.527 -0.020 0.000 0.313 382 F C -2.731 173.053 175.800 -0.026 0.000 1.091 382 F CA -2.914 55.013 58.000 -0.121 0.000 0.915 382 F CB 1.171 40.109 39.000 -0.103 0.000 1.208 382 F HN 0.199 nan 8.300 nan 0.000 0.453 383 P HA 0.240 nan 4.420 nan 0.000 0.285 383 P C 0.434 177.886 177.300 0.254 0.000 1.269 383 P CA -0.432 62.742 63.100 0.123 0.000 0.844 383 P CB 1.845 33.629 31.700 0.140 0.000 1.094 384 T N -2.030 112.622 114.554 0.163 0.000 2.915 384 T HA -0.062 4.277 4.350 -0.018 0.000 0.269 384 T C 0.151 174.757 174.700 -0.156 0.000 1.071 384 T CA 1.249 63.379 62.100 0.049 0.000 1.132 384 T CB -0.771 68.124 68.868 0.044 0.000 0.878 384 T HN 0.392 nan 8.240 nan 0.000 0.479 385 Y N 0.010 120.496 120.300 0.309 0.000 2.386 385 Y HA 0.612 5.152 4.550 -0.017 0.000 0.334 385 Y C -0.576 175.477 175.900 0.256 0.000 1.002 385 Y CA -1.409 56.877 58.100 0.310 0.000 1.068 385 Y CB 1.860 40.450 38.460 0.218 0.000 1.203 385 Y HN 0.062 nan 8.280 nan 0.000 0.443 386 L N 4.201 125.620 121.223 0.325 0.000 2.313 386 L HA 0.518 4.847 4.340 -0.018 0.000 0.283 386 L C -0.964 176.051 176.870 0.240 0.000 1.013 386 L CA -0.639 54.241 54.840 0.067 0.000 0.816 386 L CB 1.127 42.844 42.059 -0.569 0.000 1.236 386 L HN 0.668 nan 8.230 nan 0.000 0.419 387 N N 5.335 124.251 118.700 0.360 0.000 2.426 387 N HA 0.212 4.941 4.740 -0.018 0.000 0.257 387 N C 0.266 175.986 175.510 0.350 0.000 1.002 387 N CA -0.423 52.814 53.050 0.313 0.000 0.942 387 N CB 1.316 39.942 38.487 0.231 0.000 1.112 387 N HN 0.611 nan 8.380 nan 0.000 0.499 388 M N 2.975 122.756 119.600 0.301 0.000 2.494 388 M HA 0.008 4.477 4.480 -0.018 0.000 0.232 388 M C 1.591 178.023 176.300 0.221 0.000 1.137 388 M CA 0.242 55.737 55.300 0.326 0.000 1.012 388 M CB -0.466 32.306 32.600 0.287 0.000 1.567 388 M HN 0.599 nan 8.290 nan 0.000 0.486 389 K N -0.200 120.262 120.400 0.104 0.000 2.097 389 K HA -0.123 4.187 4.320 -0.018 0.000 0.206 389 K C 1.083 177.611 176.600 -0.120 0.000 1.049 389 K CA 1.373 57.663 56.287 0.006 0.000 0.933 389 K CB -0.298 32.200 32.500 -0.004 0.000 0.717 389 K HN 0.134 nan 8.250 nan 0.000 0.442 390 N N -0.006 118.500 118.700 -0.323 0.000 2.573 390 N HA -0.079 4.650 4.740 -0.018 0.000 0.187 390 N C 0.146 175.162 175.510 -0.824 0.000 1.107 390 N CA 0.811 53.504 53.050 -0.595 0.000 0.918 390 N CB 0.027 38.020 38.487 -0.823 0.000 0.966 390 N HN 0.423 nan 8.380 nan 0.000 0.448 391 Y N -1.413 118.785 120.300 -0.171 0.000 2.500 391 Y HA 0.324 4.865 4.550 -0.016 0.000 0.246 391 Y C 0.506 176.215 175.900 -0.318 0.000 1.146 391 Y CA -0.964 56.843 58.100 -0.489 0.000 1.230 391 Y CB -0.101 38.216 38.460 -0.238 0.000 1.214 391 Y HN -0.141 nan 8.280 nan 0.000 0.526 392 C N 1.185 120.466 119.300 -0.032 0.000 2.435 392 C HA 0.465 4.914 4.460 -0.018 0.000 0.375 392 C C 1.168 176.215 174.990 0.096 0.000 1.281 392 C CA -0.571 58.486 59.018 0.064 0.000 1.963 392 C CB 0.102 27.883 27.740 0.068 0.000 2.490 392 C HN 0.372 nan 8.230 nan 0.000 0.557 406 V N 3.885 123.798 119.914 -0.001 0.000 2.555 406 V HA 0.281 4.390 4.120 -0.018 0.000 0.286 406 V C -1.511 174.581 176.094 -0.003 0.000 1.044 406 V CA -0.913 61.388 62.300 0.001 0.000 1.026 406 V CB 0.151 31.976 31.823 0.003 0.000 0.981 406 V HN 0.705 nan 8.190 nan 0.000 0.480 407 P HA 0.188 nan 4.420 nan 0.000 0.274 407 P C -0.646 176.657 177.300 0.006 0.000 1.256 407 P CA -0.643 62.457 63.100 0.000 0.000 0.795 407 P CB 0.594 32.294 31.700 0.000 0.000 1.038 408 D N 0.862 121.265 120.400 0.006 0.000 2.487 408 D HA 0.102 4.731 4.640 -0.018 0.000 0.243 408 D C 0.157 176.470 176.300 0.022 0.000 1.154 408 D CA 0.876 54.887 54.000 0.018 0.000 0.876 408 D CB 0.212 41.020 40.800 0.014 0.000 1.161 408 D HN 0.251 nan 8.370 nan 0.000 0.478 409 I N 3.923 124.522 120.570 0.048 0.000 2.437 409 I HA 0.283 4.443 4.170 -0.018 0.000 0.279 409 I C -0.091 176.073 176.117 0.078 0.000 1.028 409 I CA -0.483 60.838 61.300 0.035 0.000 1.142 409 I CB 0.952 38.991 38.000 0.065 0.000 1.266 409 I HN 0.064 nan 8.210 nan 0.000 0.461 410 I N 6.040 126.621 120.570 0.019 0.000 2.378 410 I HA 0.370 4.529 4.170 -0.018 0.000 0.291 410 I C -0.798 175.371 176.117 0.087 0.000 0.992 410 I CA -0.603 60.772 61.300 0.124 0.000 1.154 410 I CB 1.308 39.377 38.000 0.116 0.000 1.315 410 I HN 0.356 nan 8.210 nan 0.000 0.448 411 Y N 3.783 124.207 120.300 0.207 0.000 2.419 411 Y HA 0.382 4.921 4.550 -0.017 0.000 0.328 411 Y C 0.264 176.408 175.900 0.406 0.000 1.162 411 Y CA -0.532 57.723 58.100 0.259 0.000 1.174 411 Y CB 1.527 40.091 38.460 0.173 0.000 1.228 411 Y HN 0.476 nan 8.280 nan 0.000 0.473 412 E N 2.454 122.956 120.200 0.504 0.000 2.151 412 E HA 0.313 4.653 4.350 -0.018 0.000 0.275 412 E C -1.548 175.143 176.600 0.152 0.000 0.936 412 E CA -1.058 55.480 56.400 0.230 0.000 0.777 412 E CB 1.010 30.821 29.700 0.185 0.000 1.108 412 E HN 0.548 nan 8.360 nan 0.000 0.401 413 L N 6.801 127.981 121.223 -0.071 0.000 2.477 413 L HA 0.126 4.456 4.340 -0.018 0.000 0.272 413 L C 0.313 177.135 176.870 -0.081 0.000 1.157 413 L CA 0.805 55.422 54.840 -0.372 0.000 0.889 413 L CB 0.406 42.296 42.059 -0.282 0.000 1.158 413 L HN 0.739 nan 8.230 nan 0.000 0.473 414 I N 1.563 122.095 120.570 -0.063 0.000 4.240 414 I HA 0.611 4.770 4.170 -0.018 0.000 0.331 414 I C 0.510 176.626 176.117 -0.002 0.000 1.381 414 I CA -0.043 61.196 61.300 -0.102 0.000 1.136 414 I CB 0.428 38.404 38.000 -0.039 0.000 1.137 414 I HN 0.611 nan 8.210 nan 0.000 0.411 415 G N 1.972 110.894 108.800 0.205 0.000 2.766 415 G HA2 0.691 4.640 3.960 -0.018 0.000 0.297 415 G HA3 0.691 4.640 3.960 -0.018 0.000 0.297 415 G C -1.642 173.464 174.900 0.343 0.000 1.431 415 G CA -0.434 44.842 45.100 0.293 0.000 1.042 415 G HN 0.110 nan 8.290 nan 0.000 0.542 416 I N 1.213 122.012 120.570 0.381 0.000 2.533 416 I HA 0.446 4.605 4.170 -0.018 0.000 0.290 416 I C -0.399 175.935 176.117 0.362 0.000 1.056 416 I CA -1.124 60.316 61.300 0.232 0.000 1.057 416 I CB 2.574 40.612 38.000 0.063 0.000 1.240 416 I HN 0.214 nan 8.210 nan 0.000 0.423 417 V N 4.416 124.506 119.914 0.294 0.000 2.398 417 V HA 0.513 4.623 4.120 -0.018 0.000 0.286 417 V C -0.086 176.245 176.094 0.395 0.000 1.026 417 V CA -0.307 62.207 62.300 0.357 0.000 0.868 417 V CB 1.744 33.777 31.823 0.351 0.000 0.982 417 V HN 0.773 nan 8.190 nan 0.000 0.443 418 S N 3.505 119.472 115.700 0.446 0.000 2.536 418 S HA 0.560 5.019 4.470 -0.018 0.000 0.298 418 S C -1.086 173.714 174.600 0.334 0.000 1.083 418 S CA -0.582 57.851 58.200 0.388 0.000 0.995 418 S CB 1.102 64.545 63.200 0.406 0.000 1.058 418 S HN 0.889 nan 8.310 nan 0.000 0.488 419 H N 3.118 122.245 119.070 0.095 0.000 2.524 419 H HA 0.550 5.085 4.556 -0.035 0.000 0.353 419 H C -1.158 174.123 175.328 -0.079 0.000 1.136 419 H CA -0.537 55.411 56.048 -0.166 0.000 1.193 419 H CB 1.547 31.109 29.762 -0.333 0.000 1.558 419 H HN 0.657 nan 8.280 nan 0.000 0.515 420 K N 3.283 123.272 120.400 -0.686 0.000 2.443 420 K HA 0.496 4.805 4.320 -0.018 0.000 0.252 420 K C -0.490 175.789 176.600 -0.534 0.000 0.933 420 K CA 0.174 56.230 56.287 -0.385 0.000 0.792 420 K CB 1.669 34.092 32.500 -0.129 0.000 1.185 420 K HN 0.989 nan 8.250 nan 0.000 0.425 421 G N 1.114 109.770 108.800 -0.241 0.000 2.416 421 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.203 421 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.203 421 G C -0.377 174.534 174.900 0.018 0.000 1.227 421 G CA -0.359 44.663 45.100 -0.130 0.000 1.041 421 G HN 0.821 nan 8.290 nan 0.000 0.546 422 T N -1.868 112.689 114.554 0.005 0.000 2.788 422 T HA 0.556 4.895 4.350 -0.018 0.000 0.280 422 T C 1.667 176.348 174.700 -0.031 0.000 0.984 422 T CA 0.539 62.641 62.100 0.002 0.000 0.972 422 T CB 1.427 70.271 68.868 -0.040 0.000 1.039 422 T HN 1.335 nan 8.240 nan 0.000 0.530 423 V N 1.920 121.704 119.914 -0.217 0.000 2.490 423 V HA -0.131 3.978 4.120 -0.018 0.000 0.250 423 V C 2.044 177.861 176.094 -0.462 0.000 1.061 423 V CA 2.190 64.130 62.300 -0.600 0.000 1.064 423 V CB -1.224 30.262 31.823 -0.562 0.000 0.670 423 V HN 0.876 nan 8.190 nan 0.000 0.461 424 N N -0.987 117.586 118.700 -0.211 0.000 2.460 424 N HA 0.072 4.801 4.740 -0.018 0.000 0.193 424 N C 0.726 176.201 175.510 -0.059 0.000 1.080 424 N CA 0.064 53.035 53.050 -0.132 0.000 0.869 424 N CB 0.454 38.886 38.487 -0.093 0.000 1.201 424 N HN 0.442 nan 8.380 nan 0.000 0.457 425 E N 0.886 121.060 120.200 -0.044 0.000 2.663 425 E HA 0.245 4.584 4.350 -0.018 0.000 0.240 425 E C -0.113 176.471 176.600 -0.026 0.000 1.227 425 E CA -0.508 55.879 56.400 -0.021 0.000 1.528 425 E CB 0.933 30.617 29.700 -0.027 0.000 1.472 425 E HN 0.223 nan 8.360 nan 0.000 0.433 426 G N 0.228 109.021 108.800 -0.012 0.000 2.705 426 G HA2 0.306 4.255 3.960 -0.018 0.000 0.299 426 G HA3 0.306 4.255 3.960 -0.018 0.000 0.299 426 G C -1.251 173.581 174.900 -0.114 0.000 1.315 426 G CA -0.421 44.578 45.100 -0.169 0.000 1.045 426 G HN 0.245 nan 8.290 nan 0.000 0.517 427 H N -1.627 117.184 119.070 -0.431 0.000 2.679 427 H HA 0.604 5.144 4.556 -0.026 0.000 0.360 427 H C -1.712 173.463 175.328 -0.255 0.000 1.105 427 H CA -0.930 55.005 56.048 -0.189 0.000 1.196 427 H CB 1.233 30.931 29.762 -0.106 0.000 1.636 427 H HN 0.366 nan 8.280 nan 0.000 0.531 428 Y N 4.048 124.191 120.300 -0.262 0.000 2.387 428 Y HA 0.507 5.059 4.550 0.003 0.000 0.336 428 Y C -0.063 175.605 175.900 -0.387 0.000 1.067 428 Y CA -0.663 57.348 58.100 -0.147 0.000 1.114 428 Y CB 1.408 39.930 38.460 0.103 0.000 1.208 428 Y HN 0.440 nan 8.280 nan 0.000 0.458 429 I N 2.085 122.650 120.570 -0.009 0.000 2.647 429 I HA 0.686 4.845 4.170 -0.018 0.000 0.295 429 I C -0.674 175.428 176.117 -0.025 0.000 1.078 429 I CA -1.039 60.196 61.300 -0.108 0.000 1.048 429 I CB 2.056 39.958 38.000 -0.163 0.000 1.239 429 I HN 0.685 nan 8.210 nan 0.000 0.421 430 A N 5.388 128.154 122.820 -0.091 0.000 2.306 430 A HA 0.890 5.199 4.320 -0.018 0.000 0.330 430 A C -1.310 176.220 177.584 -0.089 0.000 1.146 430 A CA -0.263 51.791 52.037 0.028 0.000 0.827 430 A CB 0.637 19.641 19.000 0.006 0.000 1.178 430 A HN 0.523 nan 8.150 nan 0.000 0.490 431 F N 0.260 120.428 119.950 0.364 0.000 2.539 431 F HA 0.529 5.042 4.527 -0.023 0.000 0.318 431 F C -0.168 175.995 175.800 0.605 0.000 1.135 431 F CA -0.481 57.813 58.000 0.491 0.000 0.915 431 F CB 2.195 41.383 39.000 0.313 0.000 1.176 431 F HN 0.544 nan 8.300 nan 0.000 0.440 432 C N 2.308 122.083 119.300 0.792 0.000 2.626 432 C HA 0.568 5.017 4.460 -0.018 0.000 0.310 432 C C -0.414 174.547 174.990 -0.048 0.000 1.191 432 C CA -1.330 57.891 59.018 0.338 0.000 1.517 432 C CB 1.951 29.765 27.740 0.123 0.000 2.102 432 C HN 0.799 nan 8.230 nan 0.000 0.479 433 K N 2.932 122.909 120.400 -0.705 0.000 2.206 433 K HA 0.781 5.091 4.320 -0.018 0.000 0.264 433 K C -0.482 175.898 176.600 -0.368 0.000 0.967 433 K CA -0.310 55.385 56.287 -0.986 0.000 0.844 433 K CB 0.784 32.297 32.500 -1.645 0.000 1.099 433 K HN 0.807 nan 8.250 nan 0.000 0.441 434 I N -0.949 119.516 120.570 -0.176 0.000 3.436 434 I HA 0.448 4.607 4.170 -0.018 0.000 0.296 434 I C 0.007 176.112 176.117 -0.021 0.000 1.143 434 I CA -0.991 60.298 61.300 -0.017 0.000 1.009 434 I CB 1.653 39.712 38.000 0.099 0.000 1.301 434 I HN 0.456 nan 8.210 nan 0.000 0.503 435 S N 0.685 116.401 115.700 0.028 0.000 2.552 435 S HA 0.393 4.852 4.470 -0.018 0.000 0.289 435 S C 0.911 175.528 174.600 0.027 0.000 1.304 435 S CA 1.025 59.237 58.200 0.021 0.000 1.063 435 S CB -0.274 62.946 63.200 0.032 0.000 0.848 435 S HN 1.611 nan 8.310 nan 0.000 0.499 436 G N 2.723 111.532 108.800 0.016 0.000 2.195 436 G HA2 -0.029 3.920 3.960 -0.018 0.000 0.224 436 G HA3 -0.029 3.920 3.960 -0.018 0.000 0.224 436 G C 1.180 176.090 174.900 0.015 0.000 0.990 436 G CA 0.465 45.579 45.100 0.024 0.000 0.639 436 G HN 2.173 nan 8.290 nan 0.000 0.514 437 G N -1.070 107.719 108.800 -0.019 0.000 2.175 437 G HA2 -0.056 3.893 3.960 -0.018 0.000 0.244 437 G HA3 -0.056 3.893 3.960 -0.018 0.000 0.244 437 G C 0.300 175.158 174.900 -0.070 0.000 0.982 437 G CA 1.184 46.262 45.100 -0.036 0.000 0.641 437 G HN 1.712 nan 8.290 nan 0.000 0.527 438 Q N -0.116 119.641 119.800 -0.072 0.000 2.332 438 Q HA 0.514 4.843 4.340 -0.018 0.000 0.263 438 Q C -0.285 175.561 176.000 -0.257 0.000 0.979 438 Q CA -0.243 55.478 55.803 -0.138 0.000 0.885 438 Q CB 0.233 28.888 28.738 -0.139 0.000 1.218 438 Q HN 0.365 nan 8.270 nan 0.000 0.405 439 W N 3.842 124.955 121.300 -0.312 0.000 2.512 439 W HA 0.586 5.236 4.660 -0.016 0.000 0.335 439 W C -0.933 175.266 176.519 -0.533 0.000 1.088 439 W CA -0.310 56.914 57.345 -0.201 0.000 1.236 439 W CB 1.062 30.486 29.460 -0.060 0.000 1.307 439 W HN 0.512 nan 8.180 nan 0.000 0.567 440 F N 1.925 122.045 119.950 0.284 0.000 2.556 440 F HA 0.336 4.851 4.527 -0.019 0.000 0.314 440 F C -0.002 175.740 175.800 -0.097 0.000 1.106 440 F CA -1.389 56.587 58.000 -0.040 0.000 0.911 440 F CB 1.835 40.635 39.000 -0.335 0.000 1.190 440 F HN 0.028 nan 8.300 nan 0.000 0.448 441 K N 3.465 123.797 120.400 -0.113 0.000 2.211 441 K HA 0.524 4.833 4.320 -0.018 0.000 0.275 441 K C -1.704 174.586 176.600 -0.517 0.000 1.024 441 K CA -0.363 55.738 56.287 -0.309 0.000 0.887 441 K CB 0.609 33.010 32.500 -0.166 0.000 1.084 441 K HN 0.538 nan 8.250 nan 0.000 0.463 442 F N 3.590 123.400 119.950 -0.235 0.000 2.308 442 F HA 0.237 4.752 4.527 -0.020 0.000 0.370 442 F C 0.396 176.101 175.800 -0.157 0.000 1.100 442 F CA -1.009 56.908 58.000 -0.138 0.000 1.108 442 F CB 0.908 39.847 39.000 -0.101 0.000 1.293 442 F HN 0.421 nan 8.300 nan 0.000 0.478 443 N N 4.383 123.094 118.700 0.019 0.000 2.707 443 N HA 0.174 4.903 4.740 -0.018 0.000 0.235 443 N C -0.019 175.557 175.510 0.111 0.000 1.028 443 N CA 0.025 53.112 53.050 0.062 0.000 0.906 443 N CB -0.007 38.519 38.487 0.065 0.000 1.131 443 N HN 0.604 nan 8.380 nan 0.000 0.509 444 D N 0.052 120.526 120.400 0.123 0.000 3.740 444 D HA -0.310 4.319 4.640 -0.018 0.000 0.147 444 D C 1.011 177.348 176.300 0.061 0.000 0.885 444 D CA 2.248 56.307 54.000 0.100 0.000 1.051 444 D CB -1.148 39.733 40.800 0.135 0.000 0.480 444 D HN 0.537 nan 8.370 nan 0.000 0.469 445 S N -0.618 115.112 115.700 0.050 0.000 2.522 445 S HA 0.012 4.471 4.470 -0.018 0.000 0.227 445 S C 1.171 175.785 174.600 0.023 0.000 0.986 445 S CA 0.352 58.571 58.200 0.032 0.000 0.929 445 S CB 0.054 63.269 63.200 0.025 0.000 0.769 445 S HN 0.346 nan 8.310 nan 0.000 0.529 446 M N 2.978 122.591 119.600 0.022 0.000 2.105 446 M HA 0.331 4.800 4.480 -0.018 0.000 0.350 446 M C -1.146 175.126 176.300 -0.047 0.000 1.308 446 M CA -0.042 55.255 55.300 -0.005 0.000 1.108 446 M CB 1.195 33.795 32.600 0.001 0.000 1.622 446 M HN 0.011 nan 8.290 nan 0.000 0.468 447 V N 4.062 123.925 119.914 -0.084 0.000 2.370 447 V HA 0.502 4.612 4.120 -0.018 0.000 0.283 447 V C 0.080 176.101 176.094 -0.122 0.000 1.023 447 V CA -0.475 61.694 62.300 -0.218 0.000 0.857 447 V CB 1.466 33.141 31.823 -0.247 0.000 0.985 447 V HN 0.975 nan 8.190 nan 0.000 0.443 448 S N 2.753 118.387 115.700 -0.110 0.000 2.599 448 S HA 0.784 5.243 4.470 -0.018 0.000 0.287 448 S C -0.287 174.350 174.600 0.062 0.000 1.105 448 S CA -0.702 57.499 58.200 0.002 0.000 0.899 448 S CB 1.977 65.169 63.200 -0.013 0.000 1.100 448 S HN 0.853 nan 8.310 nan 0.000 0.482 449 S N 0.948 116.670 115.700 0.037 0.000 2.616 449 S HA 0.787 5.246 4.470 -0.018 0.000 0.277 449 S C -0.389 174.156 174.600 -0.091 0.000 1.234 449 S CA -0.714 57.389 58.200 -0.162 0.000 1.028 449 S CB 0.584 63.668 63.200 -0.194 0.000 0.988 449 S HN 1.050 nan 8.310 nan 0.000 0.522 450 I N 1.160 121.666 120.570 -0.107 0.000 2.775 450 I HA 0.410 4.570 4.170 -0.018 0.000 0.295 450 I C -0.335 175.767 176.117 -0.025 0.000 1.287 450 I CA -0.510 60.782 61.300 -0.014 0.000 1.029 450 I CB 2.220 40.275 38.000 0.091 0.000 1.282 450 I HN 0.985 nan 8.210 nan 0.000 0.426 451 S N 4.953 120.630 115.700 -0.038 0.000 2.562 451 S HA 0.088 4.548 4.470 -0.018 0.000 0.281 451 S C 0.876 175.418 174.600 -0.097 0.000 1.333 451 S CA 0.061 58.237 58.200 -0.040 0.000 1.052 451 S CB 1.537 64.710 63.200 -0.045 0.000 0.884 451 S HN 0.889 nan 8.310 nan 0.000 0.506 452 Q N 1.077 120.843 119.800 -0.057 0.000 2.152 452 Q HA -0.273 4.056 4.340 -0.018 0.000 0.206 452 Q C 2.019 177.875 176.000 -0.240 0.000 0.985 452 Q CA 2.130 57.813 55.803 -0.200 0.000 0.863 452 Q CB -0.254 28.504 28.738 0.033 0.000 0.904 452 Q HN 0.978 nan 8.270 nan 0.000 0.422 453 E N -0.538 119.578 120.200 -0.140 0.000 2.118 453 E HA -0.231 4.108 4.350 -0.018 0.000 0.195 453 E C 1.559 178.049 176.600 -0.183 0.000 0.992 453 E CA 1.263 57.579 56.400 -0.140 0.000 0.804 453 E CB 0.140 29.786 29.700 -0.090 0.000 0.741 453 E HN 0.393 nan 8.360 nan 0.000 0.458 454 E N 0.161 120.251 120.200 -0.183 0.000 2.086 454 E HA -0.074 4.265 4.350 -0.018 0.000 0.190 454 E C 2.326 178.758 176.600 -0.281 0.000 0.975 454 E CA 0.513 56.802 56.400 -0.185 0.000 0.813 454 E CB -0.186 29.442 29.700 -0.119 0.000 0.768 454 E HN 0.165 nan 8.360 nan 0.000 0.457 455 V N 1.938 121.614 119.914 -0.397 0.000 2.324 455 V HA -0.262 3.848 4.120 -0.018 0.000 0.250 455 V C 2.449 178.271 176.094 -0.454 0.000 1.060 455 V CA 1.549 63.465 62.300 -0.640 0.000 1.042 455 V CB -0.520 30.707 31.823 -0.993 0.000 0.650 455 V HN 0.229 nan 8.190 nan 0.000 0.450 456 L N -0.679 120.303 121.223 -0.401 0.000 2.362 456 L HA -0.129 4.200 4.340 -0.018 0.000 0.219 456 L C 2.207 178.921 176.870 -0.259 0.000 1.134 456 L CA 1.221 55.800 54.840 -0.436 0.000 0.807 456 L CB -0.500 41.315 42.059 -0.406 0.000 0.927 456 L HN 0.335 nan 8.230 nan 0.000 0.447 457 K N -0.639 119.646 120.400 -0.192 0.000 2.426 457 K HA 0.056 4.366 4.320 -0.018 0.000 0.193 457 K C 0.341 176.936 176.600 -0.010 0.000 1.028 457 K CA -0.095 56.080 56.287 -0.188 0.000 1.047 457 K CB 0.231 32.577 32.500 -0.257 0.000 0.821 457 K HN 0.187 nan 8.250 nan 0.000 0.513 458 E N 1.904 122.124 120.200 0.033 0.000 2.418 458 E HA -0.076 4.263 4.350 -0.018 0.000 0.261 458 E C -0.192 176.594 176.600 0.310 0.000 1.070 458 E CA 0.260 56.697 56.400 0.062 0.000 0.931 458 E CB 0.578 30.145 29.700 -0.222 0.000 0.954 458 E HN 0.139 nan 8.360 nan 0.000 0.439 459 Q N 1.345 121.285 119.800 0.232 0.000 2.389 459 Q HA 0.345 4.675 4.340 -0.018 0.000 0.244 459 Q C -1.028 175.061 176.000 0.148 0.000 1.056 459 Q CA -0.484 55.462 55.803 0.238 0.000 0.908 459 Q CB 0.490 29.344 28.738 0.193 0.000 1.273 459 Q HN 0.481 nan 8.270 nan 0.000 0.471 460 A N 3.978 126.836 122.820 0.062 0.000 2.401 460 A HA 0.123 4.432 4.320 -0.018 0.000 0.259 460 A C -0.673 176.921 177.584 0.018 0.000 1.103 460 A CA -0.338 51.646 52.037 -0.088 0.000 0.789 460 A CB 0.296 19.004 19.000 -0.487 0.000 1.035 460 A HN 0.943 nan 8.150 nan 0.000 0.491 461 Y N 2.444 122.692 120.300 -0.087 0.000 2.569 461 Y HA 0.442 4.992 4.550 -0.001 0.000 0.278 461 Y C 0.073 175.870 175.900 -0.173 0.000 1.130 461 Y CA 0.433 58.470 58.100 -0.106 0.000 1.280 461 Y CB 0.024 38.505 38.460 0.036 0.000 1.379 461 Y HN 0.466 nan 8.280 nan 0.000 0.508 462 L N 1.816 122.884 121.223 -0.259 0.000 2.334 462 L HA 0.503 4.833 4.340 -0.018 0.000 0.273 462 L C -1.368 175.277 176.870 -0.376 0.000 1.013 462 L CA -0.804 53.761 54.840 -0.459 0.000 0.816 462 L CB 2.190 43.987 42.059 -0.438 0.000 1.278 462 L HN -0.046 nan 8.230 nan 0.000 0.431 463 L N 2.314 123.213 121.223 -0.541 0.000 2.385 463 L HA 0.516 4.845 4.340 -0.018 0.000 0.273 463 L C -1.182 175.359 176.870 -0.548 0.000 0.990 463 L CA -0.173 54.416 54.840 -0.419 0.000 0.821 463 L CB 1.914 43.780 42.059 -0.322 0.000 1.279 463 L HN 0.310 nan 8.230 nan 0.000 0.412 464 F N 2.201 121.998 119.950 -0.255 0.000 2.402 464 F HA 0.494 5.009 4.527 -0.020 0.000 0.355 464 F C -0.539 175.148 175.800 -0.188 0.000 1.123 464 F CA -0.498 57.409 58.000 -0.155 0.000 1.021 464 F CB 0.970 39.908 39.000 -0.104 0.000 1.160 464 F HN 0.220 nan 8.300 nan 0.000 0.451 465 Y N 1.073 121.431 120.300 0.096 0.000 2.364 465 Y HA 0.458 4.997 4.550 -0.019 0.000 0.340 465 Y C 0.323 176.401 175.900 0.297 0.000 0.975 465 Y CA -0.756 57.429 58.100 0.142 0.000 1.089 465 Y CB 2.363 40.811 38.460 -0.021 0.000 1.192 465 Y HN 0.425 nan 8.280 nan 0.000 0.454 466 T N 4.317 119.161 114.554 0.484 0.000 2.823 466 T HA 0.411 4.750 4.350 -0.018 0.000 0.279 466 T C -0.723 174.197 174.700 0.366 0.000 0.998 466 T CA -0.606 61.753 62.100 0.431 0.000 0.994 466 T CB 0.398 69.464 68.868 0.330 0.000 0.960 466 T HN 0.468 nan 8.240 nan 0.000 0.448 467 I N 4.309 124.977 120.570 0.163 0.000 2.618 467 I HA 0.367 4.526 4.170 -0.018 0.000 0.284 467 I C 1.007 177.092 176.117 -0.053 0.000 1.146 467 I CA 0.189 61.333 61.300 -0.260 0.000 1.425 467 I CB 0.949 38.753 38.000 -0.327 0.000 1.383 467 I HN 0.715 nan 8.210 nan 0.000 0.562 468 R N 4.642 125.101 120.500 -0.069 0.000 2.444 468 R HA 0.334 4.663 4.340 -0.018 0.000 0.201 468 R C -0.395 175.900 176.300 -0.008 0.000 0.861 468 R CA 0.390 56.512 56.100 0.037 0.000 1.034 468 R CB 0.140 30.543 30.300 0.173 0.000 1.347 468 R HN 0.721 nan 8.270 nan 0.000 0.659 469 Q N 0.139 119.914 119.800 -0.041 0.000 2.309 469 Q HA 0.534 4.863 4.340 -0.018 0.000 0.273 469 Q C -1.862 174.102 176.000 -0.059 0.000 1.040 469 Q CA -0.838 54.940 55.803 -0.042 0.000 0.834 469 Q CB 2.613 31.336 28.738 -0.025 0.000 1.345 469 Q HN 0.007 nan 8.270 nan 0.000 0.414 470 V N 3.861 123.744 119.914 -0.052 0.000 2.447 470 V HA 0.427 4.536 4.120 -0.018 0.000 0.292 470 V C -0.491 175.588 176.094 -0.026 0.000 1.021 470 V CA -0.923 61.350 62.300 -0.045 0.000 0.850 470 V CB 1.513 33.303 31.823 -0.056 0.000 1.005 470 V HN 0.761 nan 8.190 nan 0.000 0.426 471 N N 0.000 118.691 118.700 -0.015 0.000 1.763 471 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 471 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 471 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 471 N HN 0.000 nan 8.380 nan 0.000 0.667