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 3ajd_1_A DATA FIRST_RESID 9 DATA SEQUENCE KMQFIRVNTL KINPEVLKKR LENKGVVLEK TFLDYAFEVK KSPFSIGSTP DATA SEQUENCE EYLFGYYMPQ SISSMIPPIV LNPREDDFIL DMcAAPGGKT THLAQLMKNK DATA SEQUENCE GTIVAVEISK TRTKALKSNI NRMGVLNTII INADMRKYKD YLLKNEIFFD DATA SEQUENCE KILLDAPcXX XXXXXXXXXX SEEDIKYcSL RQKELIDIGI DLLKKDGELV DATA SEQUENCE YSTcSMEVEE NEEVIKYILQ KRNDVELIII KANEFKGINI KEGYIKGTLR DATA SEQUENCE VFPPNEPFFI AKLRKI 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.627 176.600 0.044 0.000 0.988 9 K CA 0.000 56.320 56.287 0.055 0.000 0.838 9 K CB 0.000 32.538 32.500 0.064 0.000 1.064 10 M N 2.170 121.814 119.600 0.073 0.000 2.238 10 M HA 0.101 4.451 4.480 -0.218 0.000 0.347 10 M C -0.086 176.217 176.300 0.005 0.000 1.173 10 M CA 0.143 55.443 55.300 -0.001 0.000 1.147 10 M CB 0.834 33.465 32.600 0.052 0.000 1.547 10 M HN 0.451 nan 8.290 nan 0.000 0.455 11 Q N 2.947 122.653 119.800 -0.158 0.000 2.271 11 Q HA 0.561 4.771 4.340 -0.218 0.000 0.258 11 Q C -2.010 173.843 176.000 -0.245 0.000 0.936 11 Q CA 0.031 55.788 55.803 -0.076 0.000 0.909 11 Q CB 0.850 29.552 28.738 -0.060 0.000 1.253 11 Q HN 0.473 nan 8.270 nan 0.000 0.440 12 F N 3.059 123.027 119.950 0.031 0.000 2.593 12 F HA 0.625 5.022 4.527 -0.216 0.000 0.320 12 F C -0.246 175.574 175.800 0.033 0.000 1.060 12 F CA -1.112 56.904 58.000 0.026 0.000 0.940 12 F CB 1.527 40.534 39.000 0.012 0.000 1.268 12 F HN 0.529 nan 8.300 nan 0.000 0.475 13 I N -0.380 120.331 120.570 0.235 0.000 2.608 13 I HA 0.663 4.702 4.170 -0.218 0.000 0.295 13 I C -0.998 175.211 176.117 0.152 0.000 1.049 13 I CA -1.010 60.389 61.300 0.166 0.000 1.063 13 I CB 2.302 40.279 38.000 -0.040 0.000 1.248 13 I HN 0.600 nan 8.210 nan 0.000 0.424 14 R N 4.886 125.480 120.500 0.157 0.000 2.229 14 R HA 0.604 4.813 4.340 -0.218 0.000 0.332 14 R C -1.325 175.100 176.300 0.209 0.000 0.989 14 R CA -0.546 55.617 56.100 0.107 0.000 0.842 14 R CB 1.531 31.829 30.300 -0.003 0.000 1.119 14 R HN 0.698 nan 8.270 nan 0.000 0.456 15 V N 4.387 124.440 119.914 0.232 0.000 2.637 15 V HA -0.000 3.989 4.120 -0.218 0.000 0.296 15 V C 0.443 176.629 176.094 0.152 0.000 1.046 15 V CA -0.350 62.107 62.300 0.262 0.000 1.066 15 V CB 0.990 32.980 31.823 0.278 0.000 0.968 15 V HN 0.706 nan 8.190 nan 0.000 0.483 16 N N 3.405 122.193 118.700 0.147 0.000 2.482 16 N HA 0.053 4.663 4.740 -0.218 0.000 0.242 16 N C 1.245 176.768 175.510 0.021 0.000 1.100 16 N CA 0.260 53.345 53.050 0.059 0.000 0.946 16 N CB 1.026 39.566 38.487 0.087 0.000 1.227 16 N HN 0.826 nan 8.380 nan 0.000 0.508 17 T N 0.588 115.107 114.554 -0.058 0.000 3.163 17 T HA -0.022 4.198 4.350 -0.218 0.000 0.260 17 T C 1.765 176.437 174.700 -0.045 0.000 1.156 17 T CA 0.456 62.519 62.100 -0.062 0.000 1.072 17 T CB -0.228 68.566 68.868 -0.123 0.000 0.937 17 T HN 0.427 nan 8.240 nan 0.000 0.528 18 L N -0.366 120.838 121.223 -0.031 0.000 2.275 18 L HA 0.104 4.314 4.340 -0.218 0.000 0.215 18 L C 2.677 179.550 176.870 0.004 0.000 1.119 18 L CA 1.171 56.002 54.840 -0.015 0.000 0.790 18 L CB -0.266 41.789 42.059 -0.006 0.000 0.919 18 L HN 0.277 nan 8.230 nan 0.000 0.443 19 K N -1.235 119.178 120.400 0.022 0.000 2.474 19 K HA 0.358 4.548 4.320 -0.218 0.000 0.202 19 K C 0.113 176.682 176.600 -0.053 0.000 1.248 19 K CA 0.100 56.410 56.287 0.038 0.000 0.946 19 K CB 1.779 34.380 32.500 0.169 0.000 1.102 19 K HN 0.025 nan 8.250 nan 0.000 0.541 20 I N 0.690 121.212 120.570 -0.080 0.000 2.918 20 I HA 0.151 4.191 4.170 -0.218 0.000 0.301 20 I C -1.679 174.401 176.117 -0.063 0.000 1.312 20 I CA -0.925 60.279 61.300 -0.161 0.000 1.007 20 I CB 2.200 39.948 38.000 -0.420 0.000 1.281 20 I HN -0.024 nan 8.210 nan 0.000 0.440 21 N N 6.304 124.974 118.700 -0.050 0.000 2.518 21 N HA 0.227 4.837 4.740 -0.218 0.000 0.266 21 N C -2.178 173.367 175.510 0.058 0.000 1.196 21 N CA -1.126 51.928 53.050 0.006 0.000 0.947 21 N CB 1.975 40.464 38.487 0.002 0.000 1.098 21 N HN 0.315 nan 8.380 nan 0.000 0.450 22 P HA -0.081 nan 4.420 nan 0.000 0.217 22 P C 0.764 178.219 177.300 0.258 0.000 1.150 22 P CA 1.139 64.391 63.100 0.253 0.000 0.832 22 P CB 0.346 32.208 31.700 0.271 0.000 0.787 23 E N -0.619 119.680 120.200 0.165 0.000 2.152 23 E HA -0.070 4.150 4.350 -0.218 0.000 0.192 23 E C 2.095 178.711 176.600 0.026 0.000 0.983 23 E CA 0.794 57.250 56.400 0.093 0.000 0.818 23 E CB -0.908 28.838 29.700 0.075 0.000 0.758 23 E HN 0.100 nan 8.360 nan 0.000 0.467 24 V N 2.148 122.076 119.914 0.024 0.000 2.358 24 V HA -0.197 3.793 4.120 -0.218 0.000 0.246 24 V C 2.429 178.519 176.094 -0.006 0.000 1.047 24 V CA 1.203 63.500 62.300 -0.005 0.000 1.035 24 V CB -0.481 31.325 31.823 -0.028 0.000 0.658 24 V HN 0.269 nan 8.190 nan 0.000 0.452 25 L N 0.545 121.777 121.223 0.015 0.000 2.056 25 L HA -0.178 4.032 4.340 -0.218 0.000 0.207 25 L C 2.425 179.299 176.870 0.008 0.000 1.078 25 L CA 2.290 57.161 54.840 0.052 0.000 0.749 25 L CB -0.901 41.238 42.059 0.133 0.000 0.901 25 L HN 0.383 nan 8.230 nan 0.000 0.433 26 K N 0.225 120.575 120.400 -0.084 0.000 2.044 26 K HA -0.297 3.892 4.320 -0.218 0.000 0.210 26 K C 2.196 178.692 176.600 -0.173 0.000 1.049 26 K CA 2.121 58.225 56.287 -0.304 0.000 0.927 26 K CB -0.043 32.122 32.500 -0.558 0.000 0.713 26 K HN 0.089 nan 8.250 nan 0.000 0.443 27 K N 1.174 121.516 120.400 -0.097 0.000 2.057 27 K HA -0.147 4.042 4.320 -0.218 0.000 0.207 27 K C 2.122 178.713 176.600 -0.014 0.000 1.049 27 K CA 1.534 57.789 56.287 -0.054 0.000 0.931 27 K CB -0.235 32.247 32.500 -0.030 0.000 0.714 27 K HN 0.144 nan 8.250 nan 0.000 0.440 28 R N 0.042 120.551 120.500 0.015 0.000 2.091 28 R HA -0.078 4.132 4.340 -0.218 0.000 0.238 28 R C 2.076 178.424 176.300 0.081 0.000 1.136 28 R CA 1.679 57.816 56.100 0.061 0.000 0.959 28 R CB -0.279 30.081 30.300 0.100 0.000 0.856 28 R HN 0.242 nan 8.270 nan 0.000 0.437 29 L N 0.097 121.360 121.223 0.066 0.000 2.109 29 L HA -0.071 4.138 4.340 -0.218 0.000 0.207 29 L C 2.233 179.129 176.870 0.043 0.000 1.086 29 L CA 1.245 56.139 54.840 0.090 0.000 0.760 29 L CB -0.377 41.711 42.059 0.049 0.000 0.910 29 L HN 0.292 nan 8.230 nan 0.000 0.437 30 E N 0.233 120.418 120.200 -0.024 0.000 2.153 30 E HA -0.198 4.022 4.350 -0.218 0.000 0.194 30 E C 1.724 178.323 176.600 -0.002 0.000 0.988 30 E CA 0.920 57.296 56.400 -0.041 0.000 0.811 30 E CB -0.047 29.609 29.700 -0.072 0.000 0.746 30 E HN 0.422 nan 8.360 nan 0.000 0.466 31 N N 0.742 119.454 118.700 0.020 0.000 2.453 31 N HA -0.101 4.508 4.740 -0.218 0.000 0.183 31 N C 0.870 176.417 175.510 0.062 0.000 1.041 31 N CA 0.909 53.980 53.050 0.034 0.000 0.900 31 N CB 0.101 38.611 38.487 0.039 0.000 0.961 31 N HN 0.140 nan 8.380 nan 0.000 0.443 32 K N -0.682 119.780 120.400 0.104 0.000 2.374 32 K HA 0.209 4.399 4.320 -0.218 0.000 0.196 32 K C 0.660 177.346 176.600 0.143 0.000 1.023 32 K CA 0.293 56.691 56.287 0.184 0.000 1.103 32 K CB 0.674 33.374 32.500 0.333 0.000 0.848 32 K HN 0.147 nan 8.250 nan 0.000 0.528 33 G N 0.991 109.811 108.800 0.034 0.000 2.176 33 G HA2 -0.214 3.615 3.960 -0.218 0.000 0.232 33 G HA3 -0.214 3.615 3.960 -0.218 0.000 0.232 33 G C 0.108 174.928 174.900 -0.133 0.000 0.986 33 G CA -0.262 44.807 45.100 -0.051 0.000 0.643 33 G HN 0.094 nan 8.290 nan 0.000 0.522 34 V N 1.031 120.874 119.914 -0.118 0.000 2.583 34 V HA 0.516 4.505 4.120 -0.218 0.000 0.287 34 V C 0.804 176.820 176.094 -0.130 0.000 1.051 34 V CA -0.466 61.735 62.300 -0.164 0.000 1.010 34 V CB 1.770 33.530 31.823 -0.106 0.000 0.988 34 V HN 0.239 nan 8.190 nan 0.000 0.478 35 V N 6.764 126.595 119.914 -0.138 0.000 2.370 35 V HA 0.484 4.474 4.120 -0.218 0.000 0.283 35 V C -0.184 175.835 176.094 -0.125 0.000 1.023 35 V CA -0.389 61.840 62.300 -0.118 0.000 0.857 35 V CB 1.397 33.160 31.823 -0.099 0.000 0.985 35 V HN 0.613 nan 8.190 nan 0.000 0.443 36 L N 4.502 125.642 121.223 -0.138 0.000 2.362 36 L HA 0.645 4.855 4.340 -0.218 0.000 0.275 36 L C -0.249 176.585 176.870 -0.061 0.000 0.998 36 L CA -0.407 54.353 54.840 -0.135 0.000 0.820 36 L CB 2.284 44.155 42.059 -0.314 0.000 1.270 36 L HN 0.654 nan 8.230 nan 0.000 0.415 37 E N 3.070 123.294 120.200 0.041 0.000 2.207 37 E HA 0.348 4.567 4.350 -0.218 0.000 0.270 37 E C -0.840 175.915 176.600 0.258 0.000 0.927 37 E CA -0.893 55.566 56.400 0.098 0.000 0.799 37 E CB 1.382 31.107 29.700 0.042 0.000 1.172 37 E HN 0.282 nan 8.360 nan 0.000 0.404 38 K N 1.511 122.055 120.400 0.239 0.000 2.276 38 K HA 0.156 4.346 4.320 -0.218 0.000 0.259 38 K C 0.295 176.976 176.600 0.134 0.000 1.001 38 K CA 0.095 56.518 56.287 0.226 0.000 0.927 38 K CB 0.986 33.575 32.500 0.149 0.000 0.969 38 K HN 0.785 nan 8.250 nan 0.000 0.490 39 T N -2.940 111.622 114.554 0.014 0.000 2.742 39 T HA 0.402 4.621 4.350 -0.218 0.000 0.282 39 T C 1.087 175.770 174.700 -0.027 0.000 1.025 39 T CA -0.802 61.322 62.100 0.040 0.000 1.020 39 T CB 0.291 69.139 68.868 -0.033 0.000 1.317 39 T HN 0.462 nan 8.240 nan 0.000 0.538 40 F N 0.133 120.034 119.950 -0.082 0.000 2.546 40 F HA 0.428 4.825 4.527 -0.218 0.000 0.298 40 F C 0.162 175.867 175.800 -0.158 0.000 1.120 40 F CA -0.188 57.757 58.000 -0.091 0.000 1.456 40 F CB -0.463 38.503 39.000 -0.058 0.000 1.088 40 F HN 0.183 nan 8.300 nan 0.000 0.572 41 L N 2.142 122.765 121.223 -1.000 0.000 2.309 41 L HA 0.223 4.432 4.340 -0.218 0.000 0.282 41 L C 0.749 177.198 176.870 -0.701 0.000 1.036 41 L CA -0.765 53.462 54.840 -1.022 0.000 0.806 41 L CB 1.268 42.421 42.059 -1.511 0.000 1.220 41 L HN 0.063 nan 8.230 nan 0.000 0.429 42 D N 0.767 120.898 120.400 -0.448 0.000 2.371 42 D HA -0.217 4.293 4.640 -0.218 0.000 0.221 42 D C 0.917 177.038 176.300 -0.297 0.000 0.986 42 D CA 0.870 54.713 54.000 -0.262 0.000 0.899 42 D CB -0.131 40.633 40.800 -0.060 0.000 0.902 42 D HN 0.612 nan 8.370 nan 0.000 0.530 43 Y N -1.647 118.431 120.300 -0.369 0.000 2.584 43 Y HA 0.732 5.151 4.550 -0.219 0.000 0.254 43 Y C 0.132 175.742 175.900 -0.484 0.000 1.177 43 Y CA -1.232 56.663 58.100 -0.342 0.000 1.216 43 Y CB -0.087 38.273 38.460 -0.168 0.000 1.172 43 Y HN 0.100 nan 8.280 nan 0.000 0.529 44 A N 0.749 123.038 122.820 -0.885 0.000 2.386 44 A HA 0.794 4.983 4.320 -0.218 0.000 0.311 44 A C -1.721 175.377 177.584 -0.810 0.000 1.068 44 A CA -0.512 51.141 52.037 -0.640 0.000 0.743 44 A CB 1.093 19.762 19.000 -0.553 0.000 1.258 44 A HN 0.225 nan 8.150 nan 0.000 0.429 45 F N -0.048 119.932 119.950 0.051 0.000 2.588 45 F HA 0.485 4.882 4.527 -0.217 0.000 0.310 45 F C 0.240 176.103 175.800 0.105 0.000 1.082 45 F CA -0.543 57.492 58.000 0.059 0.000 0.929 45 F CB 2.192 41.182 39.000 -0.016 0.000 1.254 45 F HN 0.689 nan 8.300 nan 0.000 0.455 46 E N 1.592 121.900 120.200 0.179 0.000 2.227 46 E HA 0.482 4.701 4.350 -0.218 0.000 0.282 46 E C -1.365 175.119 176.600 -0.193 0.000 1.015 46 E CA -0.497 55.709 56.400 -0.322 0.000 0.823 46 E CB 1.282 30.737 29.700 -0.409 0.000 1.081 46 E HN 0.450 nan 8.360 nan 0.000 0.396 47 V N 6.849 126.609 119.914 -0.258 0.000 2.389 47 V HA 0.062 4.051 4.120 -0.218 0.000 0.264 47 V C 0.979 176.963 176.094 -0.184 0.000 1.049 47 V CA -0.304 61.893 62.300 -0.172 0.000 0.932 47 V CB 0.876 32.614 31.823 -0.142 0.000 1.011 47 V HN 0.682 nan 8.190 nan 0.000 0.475 48 K N 3.505 123.817 120.400 -0.147 0.000 2.166 48 K HA 0.158 4.347 4.320 -0.218 0.000 0.201 48 K C 0.448 176.978 176.600 -0.117 0.000 1.052 48 K CA 0.818 57.029 56.287 -0.126 0.000 0.969 48 K CB 0.204 32.646 32.500 -0.097 0.000 0.761 48 K HN 0.670 nan 8.250 nan 0.000 0.459 49 K N -0.299 120.024 120.400 -0.129 0.000 2.562 49 K HA 0.391 4.580 4.320 -0.218 0.000 0.267 49 K C -1.094 175.391 176.600 -0.190 0.000 0.938 49 K CA -0.581 55.623 56.287 -0.139 0.000 0.840 49 K CB 2.088 34.517 32.500 -0.119 0.000 1.390 49 K HN -0.127 nan 8.250 nan 0.000 0.428 50 S N 1.209 116.766 115.700 -0.238 0.000 2.562 50 S HA 0.440 4.780 4.470 -0.218 0.000 0.274 50 S C -2.276 172.047 174.600 -0.463 0.000 1.160 50 S CA -0.856 57.097 58.200 -0.413 0.000 0.933 50 S CB 1.373 64.351 63.200 -0.370 0.000 1.100 50 S HN 0.561 nan 8.310 nan 0.000 0.468 51 P HA 0.241 nan 4.420 nan 0.000 0.245 51 P C -0.281 176.831 177.300 -0.314 0.000 1.212 51 P CA 0.231 63.081 63.100 -0.418 0.000 0.774 51 P CB -0.490 31.030 31.700 -0.300 0.000 0.999 52 F N -3.308 116.632 119.950 -0.016 0.000 2.685 52 F HA 0.563 4.960 4.527 -0.218 0.000 0.315 52 F C -0.084 175.705 175.800 -0.019 0.000 1.126 52 F CA -1.823 56.167 58.000 -0.016 0.000 0.950 52 F CB 0.532 39.525 39.000 -0.012 0.000 1.360 52 F HN -0.391 nan 8.300 nan 0.000 0.469 53 S N 1.237 117.094 115.700 0.262 0.000 2.525 53 S HA 0.074 4.413 4.470 -0.218 0.000 0.285 53 S C 0.964 175.700 174.600 0.227 0.000 1.283 53 S CA -0.430 57.856 58.200 0.144 0.000 1.072 53 S CB 0.176 63.407 63.200 0.053 0.000 0.867 53 S HN 0.680 nan 8.310 nan 0.000 0.492 54 I N 5.428 126.099 120.570 0.169 0.000 2.423 54 I HA 0.026 4.066 4.170 -0.218 0.000 0.254 54 I C 1.984 178.223 176.117 0.204 0.000 1.151 54 I CA 1.757 63.199 61.300 0.237 0.000 1.421 54 I CB -0.621 37.469 38.000 0.150 0.000 1.079 54 I HN 0.823 nan 8.210 nan 0.000 0.431 55 G N -1.363 107.397 108.800 -0.067 0.000 3.141 55 G HA2 -0.004 3.825 3.960 -0.218 0.000 0.218 55 G HA3 -0.004 3.825 3.960 -0.218 0.000 0.218 55 G C 1.265 175.875 174.900 -0.482 0.000 1.170 55 G CA 0.578 45.348 45.100 -0.550 0.000 0.769 55 G HN 0.496 nan 8.290 nan 0.000 0.546 56 S N -0.329 115.264 115.700 -0.179 0.000 2.539 56 S HA 0.131 4.470 4.470 -0.218 0.000 0.221 56 S C 1.100 175.594 174.600 -0.177 0.000 0.987 56 S CA 0.333 58.441 58.200 -0.153 0.000 0.929 56 S CB -0.069 63.078 63.200 -0.090 0.000 0.832 56 S HN 0.287 nan 8.310 nan 0.000 0.492 57 T N -0.063 114.401 114.554 -0.150 0.000 2.899 57 T HA 0.436 4.655 4.350 -0.218 0.000 0.284 57 T C -1.668 172.872 174.700 -0.267 0.000 1.004 57 T CA -1.605 60.359 62.100 -0.226 0.000 1.043 57 T CB 1.060 69.880 68.868 -0.080 0.000 1.013 57 T HN -0.066 nan 8.240 nan 0.000 0.518 58 P HA -0.014 nan 4.420 nan 0.000 0.221 58 P C 0.969 177.702 177.300 -0.945 0.000 1.150 58 P CA 0.896 63.544 63.100 -0.753 0.000 0.800 58 P CB 0.174 31.507 31.700 -0.612 0.000 0.787 59 E N -0.632 119.343 120.200 -0.375 0.000 2.085 59 E HA -0.206 4.013 4.350 -0.218 0.000 0.194 59 E C 2.099 178.425 176.600 -0.456 0.000 0.994 59 E CA 1.130 57.417 56.400 -0.190 0.000 0.801 59 E CB -1.185 28.722 29.700 0.346 0.000 0.743 59 E HN 0.342 nan 8.360 nan 0.000 0.453 60 Y N 0.601 120.533 120.300 -0.613 0.000 2.163 60 Y HA -0.193 4.226 4.550 -0.218 0.000 0.288 60 Y C 2.078 177.682 175.900 -0.493 0.000 1.136 60 Y CA 1.261 58.915 58.100 -0.743 0.000 1.147 60 Y CB -0.270 37.893 38.460 -0.494 0.000 0.987 60 Y HN 0.117 nan 8.280 nan 0.000 0.509 61 L N -0.470 120.527 121.223 -0.376 0.000 2.042 61 L HA -0.221 3.988 4.340 -0.218 0.000 0.210 61 L C 1.609 178.260 176.870 -0.364 0.000 1.076 61 L CA 1.861 56.473 54.840 -0.380 0.000 0.749 61 L CB -0.955 40.831 42.059 -0.455 0.000 0.893 61 L HN 0.210 nan 8.230 nan 0.000 0.432 62 F N 0.763 120.426 119.950 -0.480 0.000 2.802 62 F HA 0.332 4.728 4.527 -0.218 0.000 0.300 62 F C 1.979 177.451 175.800 -0.547 0.000 1.168 62 F CA 0.061 57.701 58.000 -0.600 0.000 1.433 62 F CB -1.252 37.111 39.000 -1.062 0.000 1.115 62 F HN 0.236 nan 8.300 nan 0.000 0.582 63 G N -0.687 107.900 108.800 -0.355 0.000 2.160 63 G HA2 -0.349 3.481 3.960 -0.218 0.000 0.244 63 G HA3 -0.349 3.481 3.960 -0.218 0.000 0.244 63 G C 0.686 175.587 174.900 0.003 0.000 1.022 63 G CA 0.229 45.186 45.100 -0.239 0.000 0.741 63 G HN 0.314 nan 8.290 nan 0.000 0.508 64 Y N -0.810 119.432 120.300 -0.097 0.000 2.516 64 Y HA 0.298 4.717 4.550 -0.218 0.000 0.291 64 Y C 1.367 177.363 175.900 0.161 0.000 1.131 64 Y CA 0.247 58.381 58.100 0.056 0.000 1.281 64 Y CB -0.462 38.098 38.460 0.166 0.000 1.013 64 Y HN 0.769 nan 8.280 nan 0.000 0.554 65 Y N -3.460 116.949 120.300 0.182 0.000 2.656 65 Y HA 0.582 5.001 4.550 -0.218 0.000 0.334 65 Y C -1.403 174.554 175.900 0.095 0.000 1.179 65 Y CA -2.560 55.629 58.100 0.149 0.000 1.050 65 Y CB 1.057 39.643 38.460 0.209 0.000 1.308 65 Y HN -0.222 nan 8.280 nan 0.000 0.456 66 M N 3.422 123.237 119.600 0.358 0.000 2.125 66 M HA 0.633 4.983 4.480 -0.218 0.000 0.321 66 M C -3.129 173.393 176.300 0.370 0.000 0.983 66 M CA -2.733 52.729 55.300 0.270 0.000 0.934 66 M CB 1.886 34.563 32.600 0.129 0.000 1.542 66 M HN 0.367 nan 8.290 nan 0.000 0.424 67 P HA 0.321 nan 4.420 nan 0.000 0.282 67 P C -1.831 175.601 177.300 0.221 0.000 1.262 67 P CA -0.121 63.175 63.100 0.326 0.000 0.773 67 P CB 0.472 32.357 31.700 0.308 0.000 0.879 68 Q N 0.959 120.873 119.800 0.190 0.000 2.721 68 Q HA 0.454 4.663 4.340 -0.218 0.000 0.282 68 Q C -1.150 174.937 176.000 0.145 0.000 0.932 68 Q CA -1.018 54.870 55.803 0.142 0.000 0.816 68 Q CB 0.556 29.352 28.738 0.096 0.000 1.506 68 Q HN 0.341 nan 8.270 nan 0.000 0.399 69 S N 0.580 116.346 115.700 0.111 0.000 2.584 69 S HA 0.181 4.521 4.470 -0.218 0.000 0.270 69 S C 0.853 175.347 174.600 -0.178 0.000 1.346 69 S CA -0.415 57.831 58.200 0.077 0.000 1.018 69 S CB 0.581 63.830 63.200 0.082 0.000 0.899 69 S HN 0.731 nan 8.310 nan 0.000 0.542 70 I N 1.494 121.714 120.570 -0.583 0.000 2.546 70 I HA -0.138 3.901 4.170 -0.218 0.000 0.255 70 I C 2.143 178.027 176.117 -0.388 0.000 1.163 70 I CA 0.987 61.886 61.300 -0.669 0.000 1.457 70 I CB -0.309 36.960 38.000 -1.218 0.000 1.092 70 I HN 0.818 nan 8.210 nan 0.000 0.434 71 S N 0.415 115.907 115.700 -0.346 0.000 2.370 71 S HA -0.209 4.130 4.470 -0.218 0.000 0.226 71 S C 2.050 176.201 174.600 -0.749 0.000 1.033 71 S CA 1.694 59.634 58.200 -0.433 0.000 1.011 71 S CB -0.476 62.586 63.200 -0.231 0.000 0.852 71 S HN 0.732 nan 8.310 nan 0.000 0.457 72 S N 1.309 116.660 115.700 -0.583 0.000 2.507 72 S HA 0.071 4.410 4.470 -0.218 0.000 0.235 72 S C 1.590 176.011 174.600 -0.297 0.000 0.988 72 S CA 0.604 58.460 58.200 -0.573 0.000 0.944 72 S CB -0.524 62.586 63.200 -0.150 0.000 0.762 72 S HN 0.450 nan 8.310 nan 0.000 0.526 73 M N 0.443 119.926 119.600 -0.195 0.000 2.558 73 M HA 0.243 4.592 4.480 -0.218 0.000 0.255 73 M C 1.615 177.946 176.300 0.052 0.000 1.113 73 M CA 0.661 55.989 55.300 0.047 0.000 1.097 73 M CB -0.406 32.189 32.600 -0.008 0.000 1.426 73 M HN 0.340 nan 8.290 nan 0.000 0.488 74 I N 0.389 120.836 120.570 -0.206 0.000 2.286 74 I HA -0.132 3.908 4.170 -0.218 0.000 0.245 74 I C -0.618 175.369 176.117 -0.217 0.000 1.104 74 I CA 1.068 62.213 61.300 -0.260 0.000 1.397 74 I CB -1.662 35.975 38.000 -0.606 0.000 1.072 74 I HN 0.118 nan 8.210 nan 0.000 0.417 75 P HA -0.117 nan 4.420 nan 0.000 0.216 75 P C -1.307 175.918 177.300 -0.126 0.000 1.153 75 P CA 1.895 64.891 63.100 -0.174 0.000 0.858 75 P CB -1.107 30.501 31.700 -0.153 0.000 0.789 76 P HA -0.090 nan 4.420 nan 0.000 0.217 76 P C 1.507 178.686 177.300 -0.202 0.000 1.150 76 P CA 1.170 64.126 63.100 -0.240 0.000 0.832 76 P CB -0.427 30.968 31.700 -0.508 0.000 0.787 77 I N -1.425 119.070 120.570 -0.125 0.000 2.252 77 I HA -0.178 3.861 4.170 -0.218 0.000 0.245 77 I C 2.126 178.286 176.117 0.072 0.000 1.102 77 I CA 1.184 62.503 61.300 0.032 0.000 1.385 77 I CB -0.605 37.533 38.000 0.230 0.000 1.064 77 I HN -0.185 nan 8.210 nan 0.000 0.414 78 V N 0.623 120.577 119.914 0.067 0.000 2.358 78 V HA -0.259 3.730 4.120 -0.218 0.000 0.246 78 V C 2.371 178.477 176.094 0.020 0.000 1.047 78 V CA 1.460 63.800 62.300 0.068 0.000 1.035 78 V CB -0.441 31.392 31.823 0.016 0.000 0.658 78 V HN 0.339 nan 8.190 nan 0.000 0.452 79 L N 1.042 122.257 121.223 -0.013 0.000 2.046 79 L HA -0.051 4.158 4.340 -0.218 0.000 0.208 79 L C 1.276 178.145 176.870 -0.000 0.000 1.077 79 L CA 1.862 56.696 54.840 -0.010 0.000 0.747 79 L CB -0.968 41.075 42.059 -0.027 0.000 0.896 79 L HN 0.687 nan 8.230 nan 0.000 0.432 80 N N -0.688 118.005 118.700 -0.011 0.000 2.681 80 N HA -0.130 4.479 4.740 -0.218 0.000 0.259 80 N C -2.366 173.145 175.510 0.003 0.000 1.066 80 N CA 0.658 53.707 53.050 -0.001 0.000 0.717 80 N CB -0.923 37.574 38.487 0.017 0.000 0.885 80 N HN 0.338 nan 8.380 nan 0.000 0.547 81 P HA 0.065 nan 4.420 nan 0.000 0.268 81 P C -0.137 177.170 177.300 0.013 0.000 1.205 81 P CA 0.280 63.384 63.100 0.008 0.000 0.771 81 P CB 0.623 32.320 31.700 -0.005 0.000 0.858 82 R N 1.546 122.063 120.500 0.029 0.000 2.528 82 R HA 0.143 4.352 4.340 -0.218 0.000 0.271 82 R C 1.653 177.970 176.300 0.030 0.000 1.056 82 R CA -0.473 55.644 56.100 0.029 0.000 1.117 82 R CB 0.507 30.830 30.300 0.038 0.000 1.085 82 R HN 0.502 nan 8.270 nan 0.000 0.530 83 E N 0.900 121.115 120.200 0.024 0.000 2.153 83 E HA -0.200 4.019 4.350 -0.218 0.000 0.194 83 E C 0.439 177.062 176.600 0.039 0.000 0.988 83 E CA 1.472 57.886 56.400 0.024 0.000 0.811 83 E CB 0.085 29.796 29.700 0.017 0.000 0.746 83 E HN 0.568 nan 8.360 nan 0.000 0.466 84 D N -0.025 120.404 120.400 0.049 0.000 2.342 84 D HA 0.015 4.524 4.640 -0.218 0.000 0.221 84 D C -0.111 176.249 176.300 0.100 0.000 1.101 84 D CA -0.129 53.911 54.000 0.067 0.000 0.837 84 D CB -0.052 40.781 40.800 0.054 0.000 0.938 84 D HN -0.154 nan 8.370 nan 0.000 0.508 85 D N 0.226 120.686 120.400 0.100 0.000 2.344 85 D HA 0.199 4.708 4.640 -0.218 0.000 0.244 85 D C -0.899 175.527 176.300 0.210 0.000 1.134 85 D CA -0.190 53.897 54.000 0.145 0.000 0.930 85 D CB 0.722 41.591 40.800 0.114 0.000 1.175 85 D HN 0.036 nan 8.370 nan 0.000 0.437 86 F N 1.800 121.813 119.950 0.105 0.000 2.375 86 F HA 0.427 4.821 4.527 -0.221 0.000 0.361 86 F C -0.544 175.456 175.800 0.334 0.000 1.117 86 F CA -0.567 57.523 58.000 0.151 0.000 1.037 86 F CB 0.387 39.408 39.000 0.034 0.000 1.192 86 F HN 0.105 nan 8.300 nan 0.000 0.452 87 I N 6.336 126.991 120.570 0.143 0.000 2.646 87 I HA 0.380 4.420 4.170 -0.218 0.000 0.299 87 I C -1.420 174.679 176.117 -0.031 0.000 1.036 87 I CA -1.315 60.079 61.300 0.157 0.000 1.074 87 I CB 2.230 40.246 38.000 0.027 0.000 1.258 87 I HN 0.373 nan 8.210 nan 0.000 0.430 88 L N 4.746 125.771 121.223 -0.329 0.000 2.333 88 L HA 0.493 4.702 4.340 -0.218 0.000 0.280 88 L C -0.907 175.805 176.870 -0.263 0.000 1.004 88 L CA 0.013 54.503 54.840 -0.582 0.000 0.820 88 L CB 1.394 42.686 42.059 -1.277 0.000 1.247 88 L HN 0.430 nan 8.230 nan 0.000 0.416 89 D N 4.790 125.095 120.400 -0.159 0.000 2.460 89 D HA 0.263 4.773 4.640 -0.218 0.000 0.232 89 D C 0.816 177.082 176.300 -0.057 0.000 1.079 89 D CA -0.206 53.745 54.000 -0.082 0.000 0.864 89 D CB 1.016 41.786 40.800 -0.050 0.000 1.048 89 D HN 0.644 nan 8.370 nan 0.000 0.523 90 M N 0.887 120.458 119.600 -0.049 0.000 2.175 90 M HA -0.033 4.317 4.480 -0.218 0.000 0.264 90 M C 0.615 176.925 176.300 0.018 0.000 1.063 90 M CA 0.962 56.257 55.300 -0.010 0.000 1.119 90 M CB 0.187 32.782 32.600 -0.008 0.000 1.377 90 M HN 0.340 nan 8.290 nan 0.000 0.415 91 c N 0.481 119.080 118.600 -0.003 0.000 3.002 91 c HA 0.568 5.008 4.570 -0.218 0.000 0.248 91 c C 1.430 175.525 174.090 0.009 0.000 1.153 91 c CA -1.256 55.074 56.329 0.002 0.000 1.502 91 c CB -0.459 42.020 42.510 -0.053 0.000 1.805 91 c HN 0.493 nan 8.230 nan 0.000 0.450 92 A N 1.272 124.101 122.820 0.016 0.000 2.021 92 A HA 0.507 4.696 4.320 -0.218 0.000 0.216 92 A C 1.447 179.043 177.584 0.020 0.000 1.163 92 A CA 0.933 52.977 52.037 0.011 0.000 0.676 92 A CB -0.135 18.866 19.000 0.001 0.000 0.818 92 A HN 0.877 nan 8.150 nan 0.000 0.453 93 A N 0.753 123.587 122.820 0.024 0.000 2.445 93 A HA 0.448 4.637 4.320 -0.218 0.000 0.242 93 A C -0.755 176.849 177.584 0.034 0.000 1.075 93 A CA -0.496 51.557 52.037 0.027 0.000 0.777 93 A CB -0.044 18.972 19.000 0.027 0.000 1.013 93 A HN 0.290 nan 8.150 nan 0.000 0.493 94 P HA 0.121 nan 4.420 nan 0.000 0.241 94 P C 0.795 178.117 177.300 0.038 0.000 1.191 94 P CA 1.145 64.270 63.100 0.041 0.000 0.771 94 P CB 0.395 32.126 31.700 0.052 0.000 0.929 95 G N -0.968 107.855 108.800 0.039 0.000 2.168 95 G HA2 -0.191 3.638 3.960 -0.218 0.000 0.197 95 G HA3 -0.191 3.638 3.960 -0.218 0.000 0.197 95 G C 1.095 176.023 174.900 0.046 0.000 0.997 95 G CA -0.031 45.089 45.100 0.033 0.000 0.658 95 G HN 0.482 nan 8.290 nan 0.000 0.513 96 G N 0.509 109.346 108.800 0.061 0.000 2.418 96 G HA2 -0.102 3.728 3.960 -0.218 0.000 0.217 96 G HA3 -0.102 3.728 3.960 -0.218 0.000 0.217 96 G C 1.591 176.546 174.900 0.092 0.000 1.158 96 G CA 1.599 46.743 45.100 0.074 0.000 0.771 96 G HN 0.564 nan 8.290 nan 0.000 0.545 97 K N -0.067 120.384 120.400 0.084 0.000 2.167 97 K HA 0.004 4.193 4.320 -0.218 0.000 0.203 97 K C 2.758 179.401 176.600 0.072 0.000 1.052 97 K CA 1.295 57.639 56.287 0.095 0.000 0.956 97 K CB -0.212 32.317 32.500 0.050 0.000 0.735 97 K HN 0.205 nan 8.250 nan 0.000 0.451 98 T N 0.970 115.551 114.554 0.044 0.000 2.684 98 T HA -0.173 4.047 4.350 -0.218 0.000 0.267 98 T C 2.196 176.917 174.700 0.034 0.000 1.036 98 T CA 2.117 64.230 62.100 0.021 0.000 1.148 98 T CB -0.594 68.279 68.868 0.009 0.000 0.863 98 T HN 0.481 nan 8.240 nan 0.000 0.436 99 T N -0.107 114.476 114.554 0.048 0.000 2.867 99 T HA -0.139 4.080 4.350 -0.218 0.000 0.268 99 T C 1.760 176.515 174.700 0.093 0.000 1.057 99 T CA 1.408 63.536 62.100 0.046 0.000 1.136 99 T CB -0.690 68.194 68.868 0.025 0.000 0.874 99 T HN 0.652 nan 8.240 nan 0.000 0.466 100 H N 0.788 119.854 119.070 -0.007 0.000 2.321 100 H HA 0.071 4.498 4.556 -0.216 0.000 0.300 100 H C 2.207 177.520 175.328 -0.026 0.000 1.087 100 H CA 1.093 57.135 56.048 -0.010 0.000 1.319 100 H CB -0.155 29.615 29.762 0.014 0.000 1.379 100 H HN 0.279 nan 8.280 nan 0.000 0.501 101 L N 0.324 121.565 121.223 0.030 0.000 2.042 101 L HA -0.208 4.002 4.340 -0.218 0.000 0.210 101 L C 3.003 179.862 176.870 -0.018 0.000 1.076 101 L CA 1.018 55.828 54.840 -0.051 0.000 0.749 101 L CB -0.496 41.536 42.059 -0.045 0.000 0.893 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 A N -0.577 122.246 122.820 0.004 0.000 1.902 102 A HA -0.290 3.899 4.320 -0.218 0.000 0.217 102 A C 2.277 179.856 177.584 -0.007 0.000 1.181 102 A CA 1.883 53.918 52.037 -0.003 0.000 0.623 102 A CB -0.594 18.406 19.000 -0.000 0.000 0.818 102 A HN 0.520 nan 8.150 nan 0.000 0.443 103 Q N -0.282 119.519 119.800 0.003 0.000 2.084 103 Q HA -0.143 4.066 4.340 -0.218 0.000 0.202 103 Q C 1.941 177.908 176.000 -0.055 0.000 0.978 103 Q CA 1.629 57.413 55.803 -0.033 0.000 0.844 103 Q CB -0.268 28.445 28.738 -0.042 0.000 0.898 103 Q HN 0.677 nan 8.270 nan 0.000 0.426 104 L N -0.193 121.009 121.223 -0.035 0.000 2.131 104 L HA -0.147 4.063 4.340 -0.218 0.000 0.210 104 L C 2.267 179.116 176.870 -0.036 0.000 1.092 104 L CA 0.928 55.737 54.840 -0.052 0.000 0.759 104 L CB -0.183 41.834 42.059 -0.070 0.000 0.903 104 L HN 0.370 nan 8.230 nan 0.000 0.435 105 M N -0.885 118.699 119.600 -0.026 0.000 2.561 105 M HA 0.015 4.364 4.480 -0.218 0.000 0.238 105 M C 0.249 176.543 176.300 -0.011 0.000 1.131 105 M CA 0.406 55.699 55.300 -0.012 0.000 1.046 105 M CB 0.178 32.775 32.600 -0.005 0.000 1.532 105 M HN 0.007 nan 8.290 nan 0.000 0.497 106 K N 1.061 121.448 120.400 -0.022 0.000 3.071 106 K HA -0.231 3.958 4.320 -0.218 0.000 0.265 106 K C -0.126 176.468 176.600 -0.010 0.000 1.060 106 K CA 0.346 56.621 56.287 -0.020 0.000 0.767 106 K CB -1.838 30.652 32.500 -0.017 0.000 1.241 106 K HN 0.451 nan 8.250 nan 0.000 0.486 107 N N -0.914 117.781 118.700 -0.009 0.000 2.800 107 N HA -0.153 4.456 4.740 -0.218 0.000 0.250 107 N C -0.498 175.015 175.510 0.004 0.000 1.078 107 N CA 1.551 54.599 53.050 -0.003 0.000 0.804 107 N CB -0.132 38.353 38.487 -0.003 0.000 1.135 107 N HN 0.333 nan 8.380 nan 0.000 0.565 108 K N 0.119 120.523 120.400 0.007 0.000 2.210 108 K HA 0.731 4.920 4.320 -0.218 0.000 0.236 108 K C 1.394 178.010 176.600 0.026 0.000 1.016 108 K CA 0.247 56.545 56.287 0.018 0.000 0.913 108 K CB 0.206 32.717 32.500 0.019 0.000 1.141 108 K HN 0.233 nan 8.250 nan 0.000 0.462 109 G N 0.118 108.945 108.800 0.046 0.000 2.569 109 G HA2 -0.248 3.582 3.960 -0.218 0.000 0.259 109 G HA3 -0.248 3.582 3.960 -0.218 0.000 0.259 109 G C -0.898 174.030 174.900 0.046 0.000 1.263 109 G CA -0.018 45.123 45.100 0.069 0.000 0.928 109 G HN 0.553 nan 8.290 nan 0.000 0.572 110 T N 0.092 114.645 114.554 -0.001 0.000 2.993 110 T HA 0.591 4.810 4.350 -0.218 0.000 0.312 110 T C -0.289 174.271 174.700 -0.232 0.000 1.115 110 T CA -0.300 61.721 62.100 -0.131 0.000 1.027 110 T CB 1.462 70.186 68.868 -0.239 0.000 1.116 110 T HN 0.701 nan 8.240 nan 0.000 0.464 111 I N 2.422 122.895 120.570 -0.162 0.000 2.406 111 I HA 0.483 4.522 4.170 -0.218 0.000 0.290 111 I C -0.474 175.568 176.117 -0.126 0.000 0.999 111 I CA -1.102 60.116 61.300 -0.137 0.000 1.124 111 I CB 1.951 39.908 38.000 -0.071 0.000 1.289 111 I HN 0.262 nan 8.210 nan 0.000 0.441 112 V N 5.862 125.712 119.914 -0.107 0.000 2.350 112 V HA 0.555 4.544 4.120 -0.218 0.000 0.276 112 V C 0.342 176.420 176.094 -0.027 0.000 1.028 112 V CA -0.416 61.880 62.300 -0.006 0.000 0.860 112 V CB 1.239 33.164 31.823 0.171 0.000 0.990 112 V HN 0.814 nan 8.190 nan 0.000 0.453 113 A N 5.758 128.565 122.820 -0.021 0.000 2.273 113 A HA 0.793 4.983 4.320 -0.218 0.000 0.315 113 A C -0.628 176.939 177.584 -0.027 0.000 1.256 113 A CA -0.450 51.571 52.037 -0.027 0.000 0.851 113 A CB 1.050 20.035 19.000 -0.025 0.000 1.172 113 A HN 0.611 nan 8.150 nan 0.000 0.508 114 V N 2.154 122.060 119.914 -0.013 0.000 2.483 114 V HA 0.679 4.669 4.120 -0.218 0.000 0.295 114 V C -0.259 175.843 176.094 0.014 0.000 1.035 114 V CA -0.442 61.846 62.300 -0.019 0.000 0.896 114 V CB 1.551 33.398 31.823 0.040 0.000 0.986 114 V HN 0.978 nan 8.190 nan 0.000 0.447 115 E N 2.773 122.972 120.200 -0.002 0.000 2.291 115 E HA 0.394 4.614 4.350 -0.218 0.000 0.276 115 E C -0.122 176.488 176.600 0.018 0.000 0.896 115 E CA -0.515 55.905 56.400 0.033 0.000 0.774 115 E CB 1.867 31.573 29.700 0.011 0.000 1.227 115 E HN 0.521 nan 8.360 nan 0.000 0.413 116 I N 2.249 122.859 120.570 0.068 0.000 2.500 116 I HA 0.048 4.088 4.170 -0.218 0.000 0.252 116 I C 0.596 176.693 176.117 -0.032 0.000 1.142 116 I CA 0.506 61.794 61.300 -0.021 0.000 1.451 116 I CB 0.239 38.177 38.000 -0.104 0.000 1.093 116 I HN 0.447 nan 8.210 nan 0.000 0.430 117 S N 0.691 116.393 115.700 0.004 0.000 2.523 117 S HA 0.046 4.386 4.470 -0.218 0.000 0.275 117 S C 1.067 175.658 174.600 -0.015 0.000 1.281 117 S CA -0.436 57.761 58.200 -0.005 0.000 1.050 117 S CB 1.170 64.379 63.200 0.014 0.000 0.937 117 S HN 0.299 nan 8.310 nan 0.000 0.492 118 K N 3.141 123.527 120.400 -0.023 0.000 2.057 118 K HA -0.090 4.100 4.320 -0.218 0.000 0.207 118 K C 1.711 178.302 176.600 -0.015 0.000 1.049 118 K CA 1.864 58.136 56.287 -0.025 0.000 0.931 118 K CB -0.461 32.023 32.500 -0.027 0.000 0.714 118 K HN 0.730 nan 8.250 nan 0.000 0.440 119 T N 0.749 115.298 114.554 -0.009 0.000 2.737 119 T HA -0.074 4.145 4.350 -0.218 0.000 0.265 119 T C 1.744 176.445 174.700 0.001 0.000 1.038 119 T CA 1.160 63.258 62.100 -0.003 0.000 1.144 119 T CB -0.113 68.754 68.868 -0.000 0.000 0.866 119 T HN 0.302 nan 8.240 nan 0.000 0.434 120 R N 0.593 121.096 120.500 0.005 0.000 2.148 120 R HA -0.013 4.196 4.340 -0.218 0.000 0.227 120 R C 2.567 178.870 176.300 0.006 0.000 1.103 120 R CA 1.185 57.291 56.100 0.011 0.000 0.983 120 R CB -0.548 29.764 30.300 0.020 0.000 0.874 120 R HN 0.301 nan 8.270 nan 0.000 0.451 121 T N 1.183 115.735 114.554 -0.003 0.000 2.833 121 T HA -0.104 4.115 4.350 -0.218 0.000 0.269 121 T C 1.562 176.256 174.700 -0.010 0.000 1.054 121 T CA 1.195 63.288 62.100 -0.012 0.000 1.135 121 T CB 0.026 68.878 68.868 -0.026 0.000 0.869 121 T HN 0.292 nan 8.240 nan 0.000 0.466 122 K N 1.134 121.530 120.400 -0.007 0.000 2.057 122 K HA 0.061 4.251 4.320 -0.218 0.000 0.206 122 K C 2.673 179.274 176.600 0.001 0.000 1.050 122 K CA 1.159 57.444 56.287 -0.005 0.000 0.935 122 K CB -0.239 32.259 32.500 -0.004 0.000 0.715 122 K HN 0.264 nan 8.250 nan 0.000 0.439 123 A N 1.443 124.268 122.820 0.008 0.000 1.933 123 A HA -0.148 4.041 4.320 -0.218 0.000 0.218 123 A C 2.098 179.691 177.584 0.014 0.000 1.175 123 A CA 1.118 53.165 52.037 0.017 0.000 0.628 123 A CB -0.472 18.542 19.000 0.024 0.000 0.814 123 A HN 0.239 nan 8.150 nan 0.000 0.444 124 L N 0.026 121.255 121.223 0.009 0.000 2.017 124 L HA -0.111 4.099 4.340 -0.218 0.000 0.208 124 L C 2.263 179.131 176.870 -0.003 0.000 1.073 124 L CA 2.680 57.523 54.840 0.006 0.000 0.745 124 L CB -0.605 41.455 42.059 0.002 0.000 0.894 124 L HN 0.436 nan 8.230 nan 0.000 0.432 125 K N -1.204 119.191 120.400 -0.007 0.000 2.057 125 K HA -0.190 4.000 4.320 -0.218 0.000 0.207 125 K C 2.345 178.938 176.600 -0.013 0.000 1.049 125 K CA 1.466 57.746 56.287 -0.012 0.000 0.931 125 K CB -0.271 32.221 32.500 -0.014 0.000 0.714 125 K HN 0.443 nan 8.250 nan 0.000 0.440 126 S N 0.781 116.476 115.700 -0.008 0.000 2.359 126 S HA -0.141 4.198 4.470 -0.218 0.000 0.224 126 S C 1.754 176.338 174.600 -0.026 0.000 1.035 126 S CA 1.436 59.629 58.200 -0.012 0.000 1.018 126 S CB -0.321 62.880 63.200 0.002 0.000 0.876 126 S HN 0.387 nan 8.310 nan 0.000 0.448 127 N N 1.135 119.824 118.700 -0.018 0.000 2.142 127 N HA 0.027 4.637 4.740 -0.218 0.000 0.186 127 N C 1.798 177.283 175.510 -0.041 0.000 1.023 127 N CA 1.347 54.376 53.050 -0.035 0.000 0.852 127 N CB -0.493 37.991 38.487 -0.005 0.000 0.998 127 N HN 0.468 nan 8.380 nan 0.000 0.424 128 I N 1.417 121.973 120.570 -0.024 0.000 2.179 128 I HA -0.268 3.772 4.170 -0.218 0.000 0.242 128 I C 1.695 177.795 176.117 -0.029 0.000 1.088 128 I CA 0.944 62.231 61.300 -0.022 0.000 1.357 128 I CB -0.172 37.819 38.000 -0.015 0.000 1.051 128 I HN 0.104 nan 8.210 nan 0.000 0.409 129 N N 0.540 119.221 118.700 -0.031 0.000 2.142 129 N HA -0.182 4.428 4.740 -0.218 0.000 0.186 129 N C 1.880 177.362 175.510 -0.047 0.000 1.023 129 N CA 1.070 54.101 53.050 -0.031 0.000 0.852 129 N CB -0.454 38.018 38.487 -0.026 0.000 0.998 129 N HN 0.305 nan 8.380 nan 0.000 0.424 130 R N 0.368 120.824 120.500 -0.073 0.000 2.091 130 R HA 0.023 4.232 4.340 -0.218 0.000 0.238 130 R C 1.354 177.584 176.300 -0.117 0.000 1.136 130 R CA 1.124 57.152 56.100 -0.120 0.000 0.959 130 R CB 0.013 30.193 30.300 -0.200 0.000 0.856 130 R HN 0.080 nan 8.270 nan 0.000 0.437 131 M N -0.124 119.419 119.600 -0.094 0.000 2.618 131 M HA 0.139 4.489 4.480 -0.218 0.000 0.240 131 M C 0.963 177.249 176.300 -0.023 0.000 1.123 131 M CA 1.005 56.269 55.300 -0.061 0.000 1.060 131 M CB -0.028 32.542 32.600 -0.050 0.000 1.535 131 M HN 0.510 nan 8.290 nan 0.000 0.507 132 G N 1.251 110.037 108.800 -0.023 0.000 2.198 132 G HA2 -0.202 3.627 3.960 -0.218 0.000 0.260 132 G HA3 -0.202 3.627 3.960 -0.218 0.000 0.260 132 G C 0.080 174.975 174.900 -0.007 0.000 1.025 132 G CA 0.025 45.120 45.100 -0.009 0.000 0.769 132 G HN 0.362 nan 8.290 nan 0.000 0.507 133 V N 0.621 120.528 119.914 -0.011 0.000 2.488 133 V HA 0.388 4.378 4.120 -0.218 0.000 0.277 133 V C 1.583 177.673 176.094 -0.007 0.000 1.046 133 V CA 0.339 62.634 62.300 -0.008 0.000 0.986 133 V CB 1.440 33.258 31.823 -0.009 0.000 0.989 133 V HN 0.313 nan 8.190 nan 0.000 0.475 134 L N 3.910 125.131 121.223 -0.004 0.000 2.672 134 L HA 0.169 4.379 4.340 -0.218 0.000 0.236 134 L C 1.688 178.558 176.870 0.001 0.000 1.092 134 L CA 0.107 54.947 54.840 -0.001 0.000 0.887 134 L CB -0.017 42.043 42.059 0.002 0.000 1.168 134 L HN 0.803 nan 8.230 nan 0.000 0.502 135 N N -1.148 117.551 118.700 -0.002 0.000 2.270 135 N HA 0.005 4.615 4.740 -0.218 0.000 0.198 135 N C -0.045 175.454 175.510 -0.018 0.000 1.117 135 N CA 0.032 53.079 53.050 -0.004 0.000 0.845 135 N CB 0.020 38.505 38.487 -0.004 0.000 0.980 135 N HN -0.094 nan 8.380 nan 0.000 0.486 136 T N 1.517 116.061 114.554 -0.016 0.000 2.797 136 T HA 0.484 4.703 4.350 -0.218 0.000 0.279 136 T C 0.011 174.702 174.700 -0.016 0.000 0.991 136 T CA -0.494 61.592 62.100 -0.024 0.000 0.979 136 T CB 1.451 70.306 68.868 -0.021 0.000 0.943 136 T HN 0.051 nan 8.240 nan 0.000 0.444 137 I N 4.018 124.578 120.570 -0.016 0.000 2.312 137 I HA 0.389 4.429 4.170 -0.218 0.000 0.290 137 I C -0.140 175.969 176.117 -0.013 0.000 1.008 137 I CA -0.657 60.643 61.300 0.000 0.000 1.226 137 I CB 1.015 39.034 38.000 0.032 0.000 1.371 137 I HN 0.456 nan 8.210 nan 0.000 0.468 138 I N 6.979 127.534 120.570 -0.026 0.000 2.342 138 I HA 0.293 4.332 4.170 -0.218 0.000 0.291 138 I C -0.288 175.781 176.117 -0.081 0.000 1.010 138 I CA -0.358 60.915 61.300 -0.045 0.000 1.308 138 I CB 0.902 38.879 38.000 -0.038 0.000 1.400 138 I HN 0.322 nan 8.210 nan 0.000 0.488 139 I N 6.134 126.628 120.570 -0.126 0.000 2.418 139 I HA 0.193 4.232 4.170 -0.218 0.000 0.287 139 I C -0.102 175.886 176.117 -0.216 0.000 1.008 139 I CA -0.426 60.730 61.300 -0.240 0.000 1.104 139 I CB 1.490 39.207 38.000 -0.472 0.000 1.264 139 I HN 0.635 nan 8.210 nan 0.000 0.438 140 N N 5.554 124.141 118.700 -0.188 0.000 2.558 140 N HA 0.593 5.203 4.740 -0.218 0.000 0.233 140 N C -0.841 174.563 175.510 -0.177 0.000 1.038 140 N CA -0.017 52.950 53.050 -0.139 0.000 0.934 140 N CB 0.779 39.207 38.487 -0.099 0.000 1.175 140 N HN 0.820 nan 8.380 nan 0.000 0.512 141 A N 2.430 125.144 122.820 -0.177 0.000 2.586 141 A HA 0.239 4.428 4.320 -0.218 0.000 0.290 141 A C -1.733 175.789 177.584 -0.103 0.000 1.086 141 A CA -0.803 51.133 52.037 -0.170 0.000 0.665 141 A CB 1.454 20.275 19.000 -0.298 0.000 1.279 141 A HN 0.586 nan 8.150 nan 0.000 0.423 142 D N 1.314 121.653 120.400 -0.102 0.000 2.313 142 D HA 0.302 4.811 4.640 -0.218 0.000 0.239 142 D C 1.073 177.410 176.300 0.062 0.000 1.142 142 D CA -0.477 53.418 54.000 -0.174 0.000 0.847 142 D CB 0.789 41.440 40.800 -0.250 0.000 1.082 142 D HN 0.340 nan 8.370 nan 0.000 0.480 143 M N 3.498 123.245 119.600 0.245 0.000 2.195 143 M HA -0.151 4.199 4.480 -0.218 0.000 0.260 143 M C 1.723 178.168 176.300 0.242 0.000 1.066 143 M CA 1.306 56.794 55.300 0.313 0.000 1.089 143 M CB -0.546 32.252 32.600 0.330 0.000 1.377 143 M HN 0.472 nan 8.290 nan 0.000 0.411 144 R N -0.403 120.227 120.500 0.217 0.000 2.152 144 R HA -0.123 4.086 4.340 -0.218 0.000 0.232 144 R C 2.047 178.414 176.300 0.112 0.000 1.117 144 R CA 0.822 57.013 56.100 0.151 0.000 0.981 144 R CB -0.020 30.357 30.300 0.128 0.000 0.870 144 R HN 0.268 nan 8.270 nan 0.000 0.451 145 K N -0.798 119.668 120.400 0.110 0.000 2.214 145 K HA -0.014 4.175 4.320 -0.218 0.000 0.201 145 K C 1.756 178.467 176.600 0.185 0.000 1.049 145 K CA 0.692 57.046 56.287 0.112 0.000 0.978 145 K CB -0.433 32.111 32.500 0.072 0.000 0.842 145 K HN 0.109 nan 8.250 nan 0.000 0.474 146 Y N 3.793 124.131 120.300 0.063 0.000 2.274 146 Y HA -0.233 4.187 4.550 -0.217 0.000 0.290 146 Y C 1.897 177.891 175.900 0.156 0.000 1.145 146 Y CA 1.815 59.971 58.100 0.094 0.000 1.203 146 Y CB -0.104 38.390 38.460 0.056 0.000 0.984 146 Y HN 0.077 nan 8.280 nan 0.000 0.533 147 K N -0.481 119.965 120.400 0.078 0.000 2.209 147 K HA -0.163 4.026 4.320 -0.218 0.000 0.204 147 K C 1.418 178.010 176.600 -0.014 0.000 1.048 147 K CA 2.096 58.377 56.287 -0.009 0.000 0.940 147 K CB -0.548 31.988 32.500 0.061 0.000 0.729 147 K HN 0.198 nan 8.250 nan 0.000 0.451 148 D N -0.218 120.208 120.400 0.044 0.000 2.183 148 D HA -0.142 4.368 4.640 -0.218 0.000 0.203 148 D C 1.667 177.979 176.300 0.019 0.000 0.969 148 D CA 0.975 54.996 54.000 0.035 0.000 0.842 148 D CB -0.217 40.620 40.800 0.062 0.000 0.957 148 D HN 0.356 nan 8.370 nan 0.000 0.484 149 Y N 1.541 121.796 120.300 -0.075 0.000 2.200 149 Y HA -0.119 4.300 4.550 -0.219 0.000 0.290 149 Y C 2.192 177.984 175.900 -0.180 0.000 1.137 149 Y CA 1.186 59.239 58.100 -0.079 0.000 1.163 149 Y CB -0.295 38.171 38.460 0.010 0.000 0.988 149 Y HN -0.144 nan 8.280 nan 0.000 0.518 150 L N -0.405 120.702 121.223 -0.193 0.000 2.017 150 L HA -0.245 3.964 4.340 -0.218 0.000 0.208 150 L C 2.454 179.092 176.870 -0.386 0.000 1.073 150 L CA 1.357 56.017 54.840 -0.300 0.000 0.745 150 L CB -0.741 41.176 42.059 -0.237 0.000 0.894 150 L HN 0.276 nan 8.230 nan 0.000 0.432 151 L N 0.243 121.296 121.223 -0.282 0.000 2.046 151 L HA -0.222 3.987 4.340 -0.218 0.000 0.208 151 L C 2.772 179.514 176.870 -0.214 0.000 1.077 151 L CA 1.633 56.313 54.840 -0.267 0.000 0.747 151 L CB -0.627 41.383 42.059 -0.082 0.000 0.896 151 L HN 0.371 nan 8.230 nan 0.000 0.432 152 K N -0.630 119.660 120.400 -0.184 0.000 2.211 152 K HA -0.136 4.053 4.320 -0.218 0.000 0.203 152 K C 1.189 177.664 176.600 -0.209 0.000 1.050 152 K CA 1.454 57.649 56.287 -0.154 0.000 0.945 152 K CB -0.216 32.207 32.500 -0.127 0.000 0.732 152 K HN 0.272 nan 8.250 nan 0.000 0.451 153 N N 1.462 119.966 118.700 -0.328 0.000 2.270 153 N HA 0.000 4.609 4.740 -0.218 0.000 0.198 153 N C -0.787 174.553 175.510 -0.283 0.000 1.117 153 N CA 0.298 53.152 53.050 -0.326 0.000 0.845 153 N CB 0.421 38.623 38.487 -0.477 0.000 0.980 153 N HN 0.287 nan 8.380 nan 0.000 0.486 154 E N 0.292 120.304 120.200 -0.312 0.000 2.389 154 E HA -0.200 4.019 4.350 -0.218 0.000 0.243 154 E C -0.661 175.643 176.600 -0.493 0.000 1.154 154 E CA 0.348 56.567 56.400 -0.302 0.000 0.723 154 E CB -1.652 28.052 29.700 0.006 0.000 1.261 154 E HN 0.432 nan 8.360 nan 0.000 0.390 155 I N 1.530 121.675 120.570 -0.709 0.000 2.282 155 I HA 0.264 4.303 4.170 -0.218 0.000 0.290 155 I C 0.188 175.791 176.117 -0.856 0.000 1.090 155 I CA -0.278 60.645 61.300 -0.630 0.000 1.231 155 I CB 0.097 37.857 38.000 -0.400 0.000 1.434 155 I HN -0.057 nan 8.210 nan 0.000 0.487 156 F N 5.131 124.855 119.950 -0.376 0.000 2.483 156 F HA 0.592 4.985 4.527 -0.223 0.000 0.329 156 F C -0.106 175.452 175.800 -0.403 0.000 1.064 156 F CA -0.653 57.207 58.000 -0.234 0.000 0.986 156 F CB 1.234 40.179 39.000 -0.091 0.000 1.218 156 F HN 0.091 nan 8.300 nan 0.000 0.484 157 F N 0.569 120.717 119.950 0.330 0.000 2.522 157 F HA 0.323 4.718 4.527 -0.220 0.000 0.324 157 F C 1.139 177.071 175.800 0.220 0.000 1.077 157 F CA -0.686 57.502 58.000 0.312 0.000 0.944 157 F CB 1.148 40.301 39.000 0.255 0.000 1.175 157 F HN 0.465 nan 8.300 nan 0.000 0.468 158 D N 0.983 121.608 120.400 0.375 0.000 2.123 158 D HA -0.035 4.474 4.640 -0.218 0.000 0.200 158 D C 0.130 176.554 176.300 0.208 0.000 0.976 158 D CA 1.502 55.643 54.000 0.235 0.000 0.831 158 D CB 0.300 41.217 40.800 0.195 0.000 0.974 158 D HN 0.441 nan 8.370 nan 0.000 0.469 159 K N -0.148 120.392 120.400 0.234 0.000 2.508 159 K HA 0.611 4.800 4.320 -0.218 0.000 0.260 159 K C -0.881 175.788 176.600 0.115 0.000 0.949 159 K CA -0.554 55.821 56.287 0.145 0.000 0.834 159 K CB 3.070 35.626 32.500 0.093 0.000 1.365 159 K HN -0.165 nan 8.250 nan 0.000 0.437 160 I N 2.282 122.884 120.570 0.053 0.000 2.619 160 I HA 0.278 4.317 4.170 -0.218 0.000 0.292 160 I C -1.464 174.648 176.117 -0.009 0.000 1.100 160 I CA -1.124 60.162 61.300 -0.024 0.000 1.043 160 I CB 2.022 40.006 38.000 -0.026 0.000 1.239 160 I HN 0.327 nan 8.210 nan 0.000 0.420 161 L N 7.201 128.403 121.223 -0.035 0.000 2.287 161 L HA 0.538 4.747 4.340 -0.218 0.000 0.287 161 L C -1.210 175.658 176.870 -0.003 0.000 1.022 161 L CA -0.433 54.398 54.840 -0.015 0.000 0.814 161 L CB 1.424 43.465 42.059 -0.030 0.000 1.217 161 L HN 0.509 nan 8.230 nan 0.000 0.420 162 L N 5.152 126.400 121.223 0.041 0.000 2.356 162 L HA 0.492 4.701 4.340 -0.218 0.000 0.264 162 L C -1.140 175.745 176.870 0.026 0.000 1.029 162 L CA -0.154 54.731 54.840 0.075 0.000 0.897 162 L CB 0.726 42.897 42.059 0.187 0.000 1.256 162 L HN 0.727 nan 8.230 nan 0.000 0.444 163 D N 3.879 124.267 120.400 -0.020 0.000 2.427 163 D HA 0.614 5.124 4.640 -0.218 0.000 0.226 163 D C -0.505 175.761 176.300 -0.057 0.000 1.076 163 D CA -0.176 53.790 54.000 -0.056 0.000 0.849 163 D CB 1.480 42.285 40.800 0.009 0.000 1.052 163 D HN 0.650 nan 8.370 nan 0.000 0.515 164 A N 5.021 127.774 122.820 -0.111 0.000 2.301 164 A HA 0.575 4.764 4.320 -0.218 0.000 0.298 164 A C -2.246 175.277 177.584 -0.103 0.000 1.185 164 A CA -1.292 50.697 52.037 -0.081 0.000 0.830 164 A CB 0.478 19.467 19.000 -0.020 0.000 1.112 164 A HN 0.558 nan 8.150 nan 0.000 0.508 165 P HA 0.318 nan 4.420 nan 0.000 0.272 165 P C -0.080 177.166 177.300 -0.090 0.000 1.240 165 P CA -0.054 63.005 63.100 -0.067 0.000 0.791 165 P CB 0.686 32.368 31.700 -0.031 0.000 0.978 180 E N 0.698 120.899 120.200 0.000 0.000 2.118 180 E HA -0.153 4.067 4.350 -0.218 0.000 0.195 180 E C 1.487 178.098 176.600 0.020 0.000 0.992 180 E CA 1.623 58.029 56.400 0.008 0.000 0.804 180 E CB -0.142 29.563 29.700 0.008 0.000 0.741 180 E HN 0.714 nan 8.360 nan 0.000 0.458 181 E N 0.513 120.724 120.200 0.019 0.000 2.150 181 E HA -0.171 4.048 4.350 -0.218 0.000 0.193 181 E C 1.604 178.239 176.600 0.059 0.000 0.985 181 E CA 0.821 57.243 56.400 0.037 0.000 0.814 181 E CB 0.064 29.781 29.700 0.028 0.000 0.752 181 E HN 0.256 nan 8.360 nan 0.000 0.466 182 D N 0.855 121.267 120.400 0.019 0.000 2.117 182 D HA -0.137 4.372 4.640 -0.218 0.000 0.198 182 D C 1.985 178.290 176.300 0.009 0.000 0.982 182 D CA 0.716 54.698 54.000 -0.030 0.000 0.828 182 D CB -0.057 40.683 40.800 -0.100 0.000 0.967 182 D HN 0.120 nan 8.370 nan 0.000 0.464 183 I N 1.152 121.735 120.570 0.023 0.000 2.208 183 I HA -0.227 3.812 4.170 -0.218 0.000 0.245 183 I C 1.577 177.774 176.117 0.134 0.000 1.097 183 I CA 1.372 62.705 61.300 0.055 0.000 1.363 183 I CB -0.629 37.389 38.000 0.029 0.000 1.051 183 I HN 0.013 nan 8.210 nan 0.000 0.413 184 K N 0.181 120.655 120.400 0.123 0.000 2.446 184 K HA -0.027 4.162 4.320 -0.218 0.000 0.203 184 K C 1.641 178.334 176.600 0.155 0.000 1.027 184 K CA -0.148 56.206 56.287 0.112 0.000 1.166 184 K CB -0.159 32.377 32.500 0.058 0.000 0.869 184 K HN 0.324 nan 8.250 nan 0.000 0.504 185 Y N -1.308 118.993 120.300 0.003 0.000 2.256 185 Y HA -0.262 4.158 4.550 -0.216 0.000 0.288 185 Y C 1.848 177.755 175.900 0.012 0.000 1.155 185 Y CA 0.426 58.529 58.100 0.006 0.000 1.203 185 Y CB -1.032 37.434 38.460 0.009 0.000 0.980 185 Y HN 0.092 nan 8.280 nan 0.000 0.530 186 c N 0.582 118.919 118.600 -0.438 0.000 2.456 186 c HA 0.055 4.494 4.570 -0.218 0.000 0.279 186 c C 2.409 176.392 174.090 -0.179 0.000 1.427 186 c CA 1.249 57.288 56.329 -0.482 0.000 1.778 186 c CB -1.898 40.363 42.510 -0.415 0.000 1.842 186 c HN 0.698 nan 8.230 nan 0.000 0.531 187 S N -0.029 115.618 115.700 -0.088 0.000 2.575 187 S HA 0.240 4.579 4.470 -0.218 0.000 0.215 187 S C 1.247 175.826 174.600 -0.035 0.000 0.966 187 S CA 0.385 58.556 58.200 -0.048 0.000 0.911 187 S CB 0.054 63.236 63.200 -0.030 0.000 0.780 187 S HN 0.621 nan 8.310 nan 0.000 0.514 188 L N -0.262 120.940 121.223 -0.036 0.000 2.766 188 L HA 0.319 4.529 4.340 -0.218 0.000 0.241 188 L C 1.171 178.018 176.870 -0.039 0.000 1.080 188 L CA 0.076 54.902 54.840 -0.023 0.000 0.909 188 L CB 0.258 42.323 42.059 0.009 0.000 1.277 188 L HN -0.055 nan 8.230 nan 0.000 0.510 189 R N 0.584 121.052 120.500 -0.053 0.000 2.694 189 R HA 0.184 4.393 4.340 -0.218 0.000 0.334 189 R C 1.074 177.323 176.300 -0.085 0.000 1.143 189 R CA -0.056 56.013 56.100 -0.053 0.000 1.073 189 R CB 0.293 30.602 30.300 0.015 0.000 1.366 189 R HN 0.274 nan 8.270 nan 0.000 0.577 190 Q N 0.724 120.473 119.800 -0.084 0.000 2.135 190 Q HA -0.132 4.078 4.340 -0.218 0.000 0.204 190 Q C 1.503 177.421 176.000 -0.136 0.000 0.981 190 Q CA 1.687 57.450 55.803 -0.068 0.000 0.856 190 Q CB -0.013 28.722 28.738 -0.004 0.000 0.902 190 Q HN 0.248 nan 8.270 nan 0.000 0.425 191 K N 0.340 120.614 120.400 -0.209 0.000 2.025 191 K HA -0.177 4.013 4.320 -0.218 0.000 0.207 191 K C 2.124 178.659 176.600 -0.108 0.000 1.049 191 K CA 1.328 57.424 56.287 -0.319 0.000 0.933 191 K CB -0.101 31.908 32.500 -0.818 0.000 0.714 191 K HN 0.268 nan 8.250 nan 0.000 0.438 192 E N 1.196 121.336 120.200 -0.100 0.000 2.077 192 E HA -0.191 4.029 4.350 -0.218 0.000 0.193 192 E C 1.959 178.594 176.600 0.058 0.000 0.989 192 E CA 0.951 57.362 56.400 0.017 0.000 0.800 192 E CB 0.029 29.738 29.700 0.015 0.000 0.746 192 E HN 0.213 nan 8.360 nan 0.000 0.452 193 L N 0.622 121.858 121.223 0.022 0.000 2.156 193 L HA -0.097 4.112 4.340 -0.218 0.000 0.208 193 L C 2.625 179.525 176.870 0.050 0.000 1.095 193 L CA 0.584 55.444 54.840 0.033 0.000 0.770 193 L CB -0.200 41.845 42.059 -0.023 0.000 0.914 193 L HN 0.271 nan 8.230 nan 0.000 0.439 194 I N 0.043 120.636 120.570 0.038 0.000 2.394 194 I HA -0.293 3.747 4.170 -0.218 0.000 0.251 194 I C 2.046 178.209 176.117 0.077 0.000 1.136 194 I CA 1.400 62.726 61.300 0.044 0.000 1.425 194 I CB 0.126 38.104 38.000 -0.037 0.000 1.079 194 I HN 0.307 nan 8.210 nan 0.000 0.425 195 D N 0.738 121.211 120.400 0.120 0.000 2.117 195 D HA -0.185 4.325 4.640 -0.218 0.000 0.198 195 D C 2.126 178.482 176.300 0.093 0.000 0.982 195 D CA 1.392 55.458 54.000 0.110 0.000 0.828 195 D CB -0.068 40.831 40.800 0.166 0.000 0.967 195 D HN 0.376 nan 8.370 nan 0.000 0.464 196 I N 0.349 120.977 120.570 0.097 0.000 2.208 196 I HA -0.164 3.875 4.170 -0.218 0.000 0.245 196 I C 2.494 178.670 176.117 0.098 0.000 1.097 196 I CA 1.337 62.695 61.300 0.097 0.000 1.363 196 I CB -0.570 37.488 38.000 0.098 0.000 1.051 196 I HN 0.177 nan 8.210 nan 0.000 0.413 197 G N 1.356 110.207 108.800 0.084 0.000 2.476 197 G HA2 -0.235 3.594 3.960 -0.218 0.000 0.218 197 G HA3 -0.235 3.594 3.960 -0.218 0.000 0.218 197 G C 1.534 176.498 174.900 0.106 0.000 1.164 197 G CA 0.669 45.817 45.100 0.081 0.000 0.768 197 G HN 0.220 nan 8.290 nan 0.000 0.560 198 I N 1.535 122.160 120.570 0.091 0.000 2.315 198 I HA -0.063 3.976 4.170 -0.218 0.000 0.248 198 I C 2.094 178.281 176.117 0.118 0.000 1.117 198 I CA 0.850 62.203 61.300 0.089 0.000 1.404 198 I CB -0.995 37.036 38.000 0.051 0.000 1.071 198 I HN 0.074 nan 8.210 nan 0.000 0.419 199 D N 0.933 121.409 120.400 0.126 0.000 2.182 199 D HA -0.129 4.381 4.640 -0.218 0.000 0.201 199 D C 2.225 178.699 176.300 0.289 0.000 0.986 199 D CA 1.028 55.128 54.000 0.167 0.000 0.847 199 D CB -0.073 40.814 40.800 0.144 0.000 0.942 199 D HN 0.317 nan 8.370 nan 0.000 0.467 200 L N 0.000 121.393 121.223 0.283 0.000 2.591 200 L HA 0.115 4.324 4.340 -0.218 0.000 0.228 200 L C 0.741 177.942 176.870 0.552 0.000 1.133 200 L CA -0.105 54.983 54.840 0.413 0.000 0.880 200 L CB 0.114 42.362 42.059 0.316 0.000 1.033 200 L HN -0.090 nan 8.230 nan 0.000 0.450 201 L N 0.530 121.974 121.223 0.368 0.000 2.350 201 L HA 0.199 4.408 4.340 -0.218 0.000 0.275 201 L C 0.453 177.434 176.870 0.185 0.000 1.099 201 L CA -0.270 54.745 54.840 0.292 0.000 0.808 201 L CB 0.952 43.112 42.059 0.168 0.000 1.149 201 L HN 0.045 nan 8.230 nan 0.000 0.442 202 K N 2.175 122.664 120.400 0.148 0.000 2.258 202 K HA 0.105 4.294 4.320 -0.218 0.000 0.264 202 K C -0.095 176.488 176.600 -0.027 0.000 1.007 202 K CA -0.403 55.873 56.287 -0.018 0.000 0.941 202 K CB 0.596 33.111 32.500 0.025 0.000 0.966 202 K HN 0.378 nan 8.250 nan 0.000 0.480 203 K N 1.749 122.097 120.400 -0.087 0.000 2.489 203 K HA -0.161 4.029 4.320 -0.218 0.000 0.278 203 K C -0.510 176.078 176.600 -0.020 0.000 1.000 203 K CA 0.685 56.940 56.287 -0.054 0.000 1.012 203 K CB 0.264 32.719 32.500 -0.074 0.000 0.903 203 K HN 0.618 nan 8.250 nan 0.000 0.485 204 D N 0.537 120.935 120.400 -0.003 0.000 2.792 204 D HA -0.135 4.374 4.640 -0.218 0.000 0.192 204 D C 0.393 176.711 176.300 0.030 0.000 1.007 204 D CA 1.466 55.471 54.000 0.010 0.000 1.020 204 D CB -1.536 39.267 40.800 0.005 0.000 1.089 204 D HN 0.751 nan 8.370 nan 0.000 0.438 205 G N 0.103 108.930 108.800 0.045 0.000 2.667 205 G HA2 0.398 4.227 3.960 -0.218 0.000 0.250 205 G HA3 0.398 4.227 3.960 -0.218 0.000 0.250 205 G C -0.127 174.814 174.900 0.069 0.000 1.212 205 G CA -0.111 45.035 45.100 0.077 0.000 0.874 205 G HN 0.122 nan 8.290 nan 0.000 0.561 206 E N -1.052 119.195 120.200 0.079 0.000 2.293 206 E HA 0.514 4.734 4.350 -0.218 0.000 0.270 206 E C -1.140 175.501 176.600 0.069 0.000 0.879 206 E CA -0.653 55.785 56.400 0.063 0.000 0.756 206 E CB 2.818 32.548 29.700 0.050 0.000 1.208 206 E HN 0.349 nan 8.360 nan 0.000 0.428 207 L N 2.182 123.442 121.223 0.062 0.000 2.386 207 L HA 0.580 4.790 4.340 -0.218 0.000 0.271 207 L C -1.606 175.302 176.870 0.063 0.000 0.993 207 L CA -0.892 53.987 54.840 0.064 0.000 0.819 207 L CB 1.672 43.776 42.059 0.075 0.000 1.294 207 L HN 0.352 nan 8.230 nan 0.000 0.414 208 V N 4.394 124.341 119.914 0.055 0.000 2.435 208 V HA 0.333 4.322 4.120 -0.218 0.000 0.290 208 V C -1.098 175.053 176.094 0.097 0.000 1.030 208 V CA -0.445 61.883 62.300 0.047 0.000 0.881 208 V CB 1.542 33.363 31.823 -0.004 0.000 0.983 208 V HN 0.626 nan 8.190 nan 0.000 0.445 209 Y N 4.896 125.194 120.300 -0.004 0.000 2.331 209 Y HA 0.700 5.135 4.550 -0.192 0.000 0.338 209 Y C 0.188 176.105 175.900 0.028 0.000 0.992 209 Y CA -0.585 57.533 58.100 0.030 0.000 1.121 209 Y CB 1.631 40.135 38.460 0.073 0.000 1.184 209 Y HN 0.712 nan 8.280 nan 0.000 0.469 210 S N 3.670 118.993 115.700 -0.629 0.000 2.579 210 S HA 0.831 5.170 4.470 -0.218 0.000 0.272 210 S C -0.846 173.468 174.600 -0.477 0.000 1.141 210 S CA -0.727 57.236 58.200 -0.395 0.000 0.843 210 S CB 2.061 65.252 63.200 -0.015 0.000 1.122 210 S HN 0.842 nan 8.310 nan 0.000 0.468 211 T N -0.562 113.788 114.554 -0.340 0.000 2.977 211 T HA 0.329 4.549 4.350 -0.218 0.000 0.345 211 T C 0.590 174.708 174.700 -0.970 0.000 1.562 211 T CA -0.156 61.639 62.100 -0.509 0.000 1.090 211 T CB 0.626 69.287 68.868 -0.346 0.000 1.383 211 T HN 1.423 nan 8.240 nan 0.000 0.484 212 c N 1.918 119.828 118.600 -1.151 0.000 2.562 212 c HA 0.487 4.926 4.570 -0.218 0.000 0.266 212 c C 1.492 175.302 174.090 -0.467 0.000 1.382 212 c CA -0.114 55.572 56.329 -1.072 0.000 1.742 212 c CB -1.726 40.311 42.510 -0.788 0.000 1.812 212 c HN 0.763 nan 8.230 nan 0.000 0.559 213 S N 0.694 116.192 115.700 -0.337 0.000 2.564 213 S HA 0.433 4.772 4.470 -0.218 0.000 0.278 213 S C 0.728 175.227 174.600 -0.168 0.000 1.333 213 S CA -0.085 57.999 58.200 -0.194 0.000 1.048 213 S CB 0.308 63.427 63.200 -0.136 0.000 0.900 213 S HN 0.460 nan 8.310 nan 0.000 0.505 214 M N 2.687 122.212 119.600 -0.125 0.000 2.484 214 M HA 0.293 4.642 4.480 -0.218 0.000 0.307 214 M C -0.121 176.129 176.300 -0.084 0.000 1.149 214 M CA -0.110 55.125 55.300 -0.108 0.000 0.972 214 M CB -0.279 32.274 32.600 -0.078 0.000 1.400 214 M HN 0.555 nan 8.290 nan 0.000 0.508 215 E N 1.542 121.694 120.200 -0.080 0.000 2.415 215 E HA 0.004 4.223 4.350 -0.218 0.000 0.262 215 E C 1.552 178.114 176.600 -0.062 0.000 1.038 215 E CA 0.048 56.413 56.400 -0.058 0.000 0.921 215 E CB 1.438 31.107 29.700 -0.052 0.000 0.950 215 E HN 0.204 nan 8.360 nan 0.000 0.438 216 V N -0.168 119.724 119.914 -0.036 0.000 2.594 216 V HA -0.147 3.842 4.120 -0.218 0.000 0.253 216 V C 1.053 177.130 176.094 -0.029 0.000 1.069 216 V CA 1.429 63.718 62.300 -0.019 0.000 1.082 216 V CB -0.212 31.611 31.823 0.000 0.000 0.680 216 V HN 0.378 nan 8.190 nan 0.000 0.469 217 E N 0.209 120.382 120.200 -0.045 0.000 2.496 217 E HA 0.213 4.433 4.350 -0.218 0.000 0.200 217 E C 0.873 177.426 176.600 -0.079 0.000 1.016 217 E CA 0.152 56.518 56.400 -0.056 0.000 0.962 217 E CB 0.632 30.300 29.700 -0.055 0.000 1.071 217 E HN 0.828 nan 8.360 nan 0.000 0.457 218 E N -0.506 119.642 120.200 -0.087 0.000 2.601 218 E HA 0.200 4.420 4.350 -0.218 0.000 0.219 218 E C 0.494 177.063 176.600 -0.052 0.000 0.964 218 E CA -0.052 56.320 56.400 -0.046 0.000 1.050 218 E CB 0.775 30.459 29.700 -0.026 0.000 1.068 218 E HN 0.150 nan 8.360 nan 0.000 0.496 219 N N 0.512 119.031 118.700 -0.301 0.000 2.374 219 N HA 0.039 4.649 4.740 -0.218 0.000 0.127 219 N C 0.799 175.790 175.510 -0.865 0.000 1.501 219 N CA -0.378 52.128 53.050 -0.907 0.000 1.119 219 N CB 0.304 38.060 38.487 -1.218 0.000 1.122 219 N HN -0.168 nan 8.380 nan 0.000 0.346 220 E N 1.410 121.017 120.200 -0.988 0.000 2.171 220 E HA -0.154 4.065 4.350 -0.218 0.000 0.197 220 E C 1.330 177.808 176.600 -0.203 0.000 0.997 220 E CA 1.122 57.210 56.400 -0.520 0.000 0.810 220 E CB 0.013 29.124 29.700 -0.981 0.000 0.738 220 E HN 0.303 nan 8.360 nan 0.000 0.467 221 E N -0.039 120.072 120.200 -0.148 0.000 2.204 221 E HA -0.098 4.121 4.350 -0.218 0.000 0.194 221 E C 2.095 178.685 176.600 -0.018 0.000 0.989 221 E CA 0.488 56.876 56.400 -0.021 0.000 0.824 221 E CB -0.098 29.603 29.700 0.001 0.000 0.756 221 E HN 0.180 nan 8.360 nan 0.000 0.477 222 V N 1.454 121.311 119.914 -0.094 0.000 2.427 222 V HA -0.210 3.779 4.120 -0.218 0.000 0.248 222 V C 2.237 178.312 176.094 -0.032 0.000 1.051 222 V CA 1.047 63.272 62.300 -0.126 0.000 1.048 222 V CB -0.296 31.280 31.823 -0.412 0.000 0.666 222 V HN 0.198 nan 8.190 nan 0.000 0.456 223 I N 0.127 120.686 120.570 -0.018 0.000 2.233 223 I HA -0.162 3.877 4.170 -0.218 0.000 0.243 223 I C 2.380 178.519 176.117 0.036 0.000 1.093 223 I CA 1.537 62.858 61.300 0.034 0.000 1.380 223 I CB -1.235 36.835 38.000 0.117 0.000 1.067 223 I HN 0.324 nan 8.210 nan 0.000 0.413 224 K N 0.044 120.472 120.400 0.047 0.000 2.103 224 K HA -0.251 3.938 4.320 -0.218 0.000 0.207 224 K C 2.232 178.865 176.600 0.055 0.000 1.048 224 K CA 1.642 57.962 56.287 0.055 0.000 0.930 224 K CB -0.508 32.039 32.500 0.079 0.000 0.716 224 K HN 0.259 nan 8.250 nan 0.000 0.444 225 Y N 1.293 121.575 120.300 -0.030 0.000 2.097 225 Y HA -0.257 4.293 4.550 -0.001 0.000 0.282 225 Y C 2.049 177.931 175.900 -0.029 0.000 1.152 225 Y CA 1.425 59.505 58.100 -0.033 0.000 1.136 225 Y CB -0.316 38.111 38.460 -0.055 0.000 0.975 225 Y HN -0.044 nan 8.280 nan 0.000 0.498 226 I N 0.023 120.446 120.570 -0.244 0.000 2.353 226 I HA -0.202 3.837 4.170 -0.218 0.000 0.248 226 I C 2.078 178.059 176.117 -0.225 0.000 1.119 226 I CA 1.197 62.286 61.300 -0.352 0.000 1.417 226 I CB -0.510 37.427 38.000 -0.106 0.000 1.078 226 I HN 0.344 nan 8.210 nan 0.000 0.421 227 L N -0.443 120.709 121.223 -0.118 0.000 2.083 227 L HA -0.212 3.997 4.340 -0.218 0.000 0.209 227 L C 2.470 179.285 176.870 -0.091 0.000 1.083 227 L CA 1.365 56.160 54.840 -0.075 0.000 0.752 227 L CB -0.614 41.430 42.059 -0.026 0.000 0.899 227 L HN 0.300 nan 8.230 nan 0.000 0.433 228 Q N 0.549 120.283 119.800 -0.111 0.000 2.123 228 Q HA -0.201 4.009 4.340 -0.218 0.000 0.199 228 Q C 2.172 178.085 176.000 -0.144 0.000 0.966 228 Q CA 1.467 57.212 55.803 -0.096 0.000 0.845 228 Q CB 0.043 28.743 28.738 -0.063 0.000 0.907 228 Q HN 0.256 nan 8.270 nan 0.000 0.439 229 K N -0.590 119.647 120.400 -0.272 0.000 2.103 229 K HA -0.030 4.159 4.320 -0.218 0.000 0.204 229 K C -0.107 176.392 176.600 -0.168 0.000 1.052 229 K CA 0.589 56.708 56.287 -0.280 0.000 0.945 229 K CB 0.291 32.457 32.500 -0.556 0.000 0.722 229 K HN 0.029 nan 8.250 nan 0.000 0.443 230 R N 0.897 121.306 120.500 -0.151 0.000 2.637 230 R HA 0.132 4.342 4.340 -0.218 0.000 0.291 230 R C -0.197 176.066 176.300 -0.061 0.000 0.963 230 R CA -0.476 55.570 56.100 -0.090 0.000 0.901 230 R CB 1.211 31.462 30.300 -0.082 0.000 1.160 230 R HN 0.192 nan 8.270 nan 0.000 0.457 231 N N 0.941 119.616 118.700 -0.042 0.000 2.235 231 N HA -0.063 4.546 4.740 -0.218 0.000 0.209 231 N C -0.384 175.111 175.510 -0.024 0.000 1.122 231 N CA -0.035 52.997 53.050 -0.031 0.000 0.845 231 N CB 0.318 38.790 38.487 -0.025 0.000 1.004 231 N HN 0.579 nan 8.380 nan 0.000 0.499 232 D N -0.950 119.435 120.400 -0.025 0.000 2.623 232 D HA 0.202 4.712 4.640 -0.218 0.000 0.252 232 D C -0.533 175.759 176.300 -0.014 0.000 1.294 232 D CA -0.682 53.307 54.000 -0.019 0.000 0.824 232 D CB -0.031 40.757 40.800 -0.019 0.000 1.070 232 D HN -0.020 nan 8.370 nan 0.000 0.487 233 V N 0.296 120.200 119.914 -0.016 0.000 2.971 233 V HA 0.609 4.599 4.120 -0.218 0.000 0.309 233 V C -1.751 174.339 176.094 -0.007 0.000 1.130 233 V CA -0.605 61.690 62.300 -0.009 0.000 0.964 233 V CB 2.444 34.259 31.823 -0.013 0.000 1.029 233 V HN 0.350 nan 8.190 nan 0.000 0.427 234 E N 4.548 124.749 120.200 0.002 0.000 2.408 234 E HA 0.568 4.787 4.350 -0.218 0.000 0.275 234 E C -1.730 174.877 176.600 0.012 0.000 0.935 234 E CA -1.033 55.370 56.400 0.005 0.000 0.775 234 E CB 2.476 32.179 29.700 0.005 0.000 1.277 234 E HN 0.537 nan 8.360 nan 0.000 0.455 235 L N 1.864 123.096 121.223 0.015 0.000 2.397 235 L HA 0.404 4.614 4.340 -0.218 0.000 0.271 235 L C -0.756 176.124 176.870 0.018 0.000 1.148 235 L CA -0.093 54.760 54.840 0.021 0.000 0.825 235 L CB 0.682 42.756 42.059 0.025 0.000 1.117 235 L HN 0.560 nan 8.230 nan 0.000 0.456 236 I N 5.538 126.119 120.570 0.018 0.000 2.336 236 I HA 0.236 4.276 4.170 -0.218 0.000 0.292 236 I C -0.326 175.800 176.117 0.014 0.000 0.991 236 I CA -0.795 60.514 61.300 0.016 0.000 1.227 236 I CB 1.332 39.342 38.000 0.017 0.000 1.366 236 I HN 0.370 nan 8.210 nan 0.000 0.466 237 I N 7.395 127.973 120.570 0.015 0.000 2.587 237 I HA 0.126 4.165 4.170 -0.218 0.000 0.284 237 I C 0.318 176.444 176.117 0.016 0.000 1.134 237 I CA 0.255 61.565 61.300 0.015 0.000 1.410 237 I CB -0.053 37.957 38.000 0.017 0.000 1.392 237 I HN 0.362 nan 8.210 nan 0.000 0.545 238 I N 7.111 127.690 120.570 0.015 0.000 2.359 238 I HA 0.285 4.324 4.170 -0.218 0.000 0.294 238 I C 0.420 176.566 176.117 0.048 0.000 0.987 238 I CA -0.715 60.606 61.300 0.035 0.000 1.225 238 I CB 1.000 39.014 38.000 0.023 0.000 1.366 238 I HN 0.406 nan 8.210 nan 0.000 0.466 239 K N 4.025 124.460 120.400 0.058 0.000 2.156 239 K HA 0.515 4.704 4.320 -0.218 0.000 0.271 239 K C 0.596 177.253 176.600 0.095 0.000 0.995 239 K CA -0.480 55.833 56.287 0.044 0.000 0.890 239 K CB 1.937 34.436 32.500 -0.002 0.000 1.073 239 K HN 0.741 nan 8.250 nan 0.000 0.454 240 A N 3.079 125.958 122.820 0.099 0.000 2.119 240 A HA -0.129 4.061 4.320 -0.218 0.000 0.216 240 A C 1.380 178.996 177.584 0.053 0.000 1.152 240 A CA 0.743 52.886 52.037 0.177 0.000 0.708 240 A CB -0.375 18.692 19.000 0.111 0.000 0.805 240 A HN 0.834 nan 8.150 nan 0.000 0.460 241 N N 1.712 120.383 118.700 -0.049 0.000 2.096 241 N HA -0.283 4.326 4.740 -0.218 0.000 0.195 241 N C 1.549 176.924 175.510 -0.225 0.000 1.017 241 N CA 1.872 54.856 53.050 -0.110 0.000 0.870 241 N CB -0.727 37.707 38.487 -0.088 0.000 1.024 241 N HN 0.904 nan 8.380 nan 0.000 0.434 242 E N 0.440 120.374 120.200 -0.443 0.000 2.347 242 E HA -0.095 4.124 4.350 -0.218 0.000 0.196 242 E C -0.067 176.101 176.600 -0.720 0.000 1.008 242 E CA 0.270 56.340 56.400 -0.551 0.000 0.852 242 E CB -0.338 28.972 29.700 -0.651 0.000 0.783 242 E HN 0.234 nan 8.360 nan 0.000 0.505 243 F N 2.933 122.601 119.950 -0.470 0.000 2.705 243 F HA 0.224 4.620 4.527 -0.219 0.000 0.355 243 F C 0.310 175.744 175.800 -0.611 0.000 1.172 243 F CA -0.500 56.933 58.000 -0.946 0.000 1.332 243 F CB -0.179 38.410 39.000 -0.685 0.000 1.621 243 F HN -0.295 nan 8.300 nan 0.000 0.605 244 K N 0.328 120.538 120.400 -0.316 0.000 2.485 244 K HA 0.213 4.403 4.320 -0.218 0.000 0.277 244 K C 1.349 177.944 176.600 -0.008 0.000 0.990 244 K CA 0.696 56.934 56.287 -0.081 0.000 0.994 244 K CB 0.203 32.710 32.500 0.012 0.000 0.906 244 K HN 0.639 nan 8.250 nan 0.000 0.488 245 G N 1.252 110.067 108.800 0.025 0.000 2.184 245 G HA2 -0.224 3.606 3.960 -0.218 0.000 0.264 245 G HA3 -0.224 3.606 3.960 -0.218 0.000 0.264 245 G C 0.084 175.024 174.900 0.067 0.000 0.975 245 G CA -0.055 45.087 45.100 0.071 0.000 0.642 245 G HN 0.425 nan 8.290 nan 0.000 0.536 246 I N 0.595 121.170 120.570 0.008 0.000 2.412 246 I HA 0.345 4.385 4.170 -0.218 0.000 0.296 246 I C 0.132 176.265 176.117 0.027 0.000 0.987 246 I CA -2.135 59.163 61.300 -0.003 0.000 1.180 246 I CB 1.427 39.363 38.000 -0.107 0.000 1.340 246 I HN 0.035 nan 8.210 nan 0.000 0.455 247 N N 6.690 125.431 118.700 0.069 0.000 2.739 247 N HA 0.294 4.903 4.740 -0.218 0.000 0.266 247 N C -0.952 174.669 175.510 0.184 0.000 1.168 247 N CA 0.189 53.311 53.050 0.120 0.000 1.055 247 N CB -0.079 38.502 38.487 0.157 0.000 1.393 247 N HN 0.616 nan 8.380 nan 0.000 0.514 248 I N 2.043 122.692 120.570 0.132 0.000 2.582 248 I HA 0.481 4.521 4.170 -0.218 0.000 0.292 248 I C -1.036 175.171 176.117 0.150 0.000 1.066 248 I CA -0.656 60.724 61.300 0.132 0.000 1.053 248 I CB 1.233 39.217 38.000 -0.027 0.000 1.241 248 I HN 0.400 nan 8.210 nan 0.000 0.421 249 K N 4.615 125.142 120.400 0.211 0.000 2.454 249 K HA 0.477 4.666 4.320 -0.218 0.000 0.279 249 K C -1.358 175.348 176.600 0.177 0.000 1.020 249 K CA -1.020 55.367 56.287 0.168 0.000 0.850 249 K CB 1.153 33.742 32.500 0.148 0.000 1.529 249 K HN 0.426 nan 8.250 nan 0.000 0.390 250 E N 0.189 120.476 120.200 0.146 0.000 2.373 250 E HA 0.217 4.437 4.350 -0.218 0.000 0.263 250 E C 0.282 177.001 176.600 0.199 0.000 1.073 250 E CA -0.254 56.228 56.400 0.136 0.000 0.894 250 E CB 0.993 30.756 29.700 0.106 0.000 1.008 250 E HN 0.595 nan 8.360 nan 0.000 0.420 251 G N 0.521 109.432 108.800 0.185 0.000 2.508 251 G HA2 0.003 3.832 3.960 -0.218 0.000 0.278 251 G HA3 0.003 3.832 3.960 -0.218 0.000 0.278 251 G C 0.088 175.104 174.900 0.192 0.000 1.389 251 G CA -0.223 45.010 45.100 0.222 0.000 1.050 251 G HN 0.718 nan 8.290 nan 0.000 0.522 252 Y N -1.658 118.739 120.300 0.161 0.000 2.471 252 Y HA 0.532 4.952 4.550 -0.217 0.000 0.286 252 Y C 0.413 176.373 175.900 0.100 0.000 1.188 252 Y CA -0.954 57.210 58.100 0.107 0.000 1.286 252 Y CB -0.380 38.124 38.460 0.073 0.000 1.072 252 Y HN 0.014 nan 8.280 nan 0.000 0.517 253 I N 2.411 123.020 120.570 0.066 0.000 2.362 253 I HA 0.190 4.229 4.170 -0.218 0.000 0.289 253 I C 0.004 176.174 176.117 0.089 0.000 0.994 253 I CA -1.165 60.186 61.300 0.086 0.000 1.158 253 I CB 1.479 39.510 38.000 0.050 0.000 1.315 253 I HN -0.002 nan 8.210 nan 0.000 0.451 254 K N 4.983 125.435 120.400 0.086 0.000 2.489 254 K HA 0.125 4.314 4.320 -0.218 0.000 0.278 254 K C 1.051 177.681 176.600 0.050 0.000 1.000 254 K CA 1.250 57.578 56.287 0.068 0.000 1.012 254 K CB 0.334 32.869 32.500 0.059 0.000 0.903 254 K HN 0.937 nan 8.250 nan 0.000 0.485 255 G N 2.254 111.078 108.800 0.041 0.000 2.195 255 G HA2 -0.277 3.553 3.960 -0.218 0.000 0.246 255 G HA3 -0.277 3.553 3.960 -0.218 0.000 0.246 255 G C 0.122 175.019 174.900 -0.004 0.000 0.984 255 G CA 0.471 45.585 45.100 0.023 0.000 0.633 255 G HN 0.891 nan 8.290 nan 0.000 0.525 256 T N -0.698 113.853 114.554 -0.005 0.000 2.943 256 T HA 0.789 5.008 4.350 -0.218 0.000 0.284 256 T C -0.034 174.608 174.700 -0.098 0.000 1.015 256 T CA -0.788 61.252 62.100 -0.100 0.000 1.042 256 T CB 2.399 71.246 68.868 -0.034 0.000 1.055 256 T HN 0.592 nan 8.240 nan 0.000 0.500 257 L N 1.115 122.188 121.223 -0.250 0.000 2.354 257 L HA 0.696 4.906 4.340 -0.218 0.000 0.269 257 L C 0.016 176.795 176.870 -0.151 0.000 1.005 257 L CA -1.149 53.604 54.840 -0.144 0.000 0.819 257 L CB 2.350 44.310 42.059 -0.163 0.000 1.311 257 L HN 0.725 nan 8.230 nan 0.000 0.423 258 R N 1.407 121.898 120.500 -0.014 0.000 2.628 258 R HA 0.718 4.927 4.340 -0.218 0.000 0.288 258 R C -1.741 174.419 176.300 -0.233 0.000 0.980 258 R CA -0.530 55.506 56.100 -0.107 0.000 0.891 258 R CB 2.248 32.478 30.300 -0.115 0.000 1.188 258 R HN 0.414 nan 8.270 nan 0.000 0.450 259 V N 4.962 124.688 119.914 -0.314 0.000 2.532 259 V HA 0.551 4.541 4.120 -0.218 0.000 0.295 259 V C -0.606 175.237 176.094 -0.419 0.000 1.041 259 V CA -0.355 61.824 62.300 -0.201 0.000 0.926 259 V CB 1.295 33.065 31.823 -0.089 0.000 0.992 259 V HN 0.591 nan 8.190 nan 0.000 0.457 260 F N 3.106 123.082 119.950 0.044 0.000 2.598 260 F HA 0.604 5.001 4.527 -0.217 0.000 0.327 260 F C -2.253 173.577 175.800 0.050 0.000 1.057 260 F CA -2.638 55.392 58.000 0.049 0.000 0.957 260 F CB 1.633 40.658 39.000 0.042 0.000 1.278 260 F HN 0.284 nan 8.300 nan 0.000 0.484 261 P HA -0.012 nan 4.420 nan 0.000 0.267 261 P C -1.901 175.491 177.300 0.153 0.000 1.201 261 P CA -0.572 62.625 63.100 0.161 0.000 0.775 261 P CB 0.162 31.944 31.700 0.137 0.000 0.854 262 P HA -0.049 nan 4.420 nan 0.000 0.237 262 P C -0.292 177.091 177.300 0.138 0.000 1.178 262 P CA 0.774 63.943 63.100 0.116 0.000 0.766 262 P CB 0.129 31.890 31.700 0.101 0.000 0.876 263 N N 0.736 119.520 118.700 0.140 0.000 2.399 263 N HA 0.075 4.684 4.740 -0.218 0.000 0.250 263 N C 0.204 175.781 175.510 0.112 0.000 1.272 263 N CA -0.354 52.774 53.050 0.130 0.000 0.928 263 N CB 0.404 38.934 38.487 0.073 0.000 1.158 263 N HN 0.044 nan 8.380 nan 0.000 0.463 264 E N 0.923 121.193 120.200 0.115 0.000 2.366 264 E HA 0.071 4.291 4.350 -0.218 0.000 0.266 264 E C -2.284 174.397 176.600 0.135 0.000 1.015 264 E CA -1.566 54.915 56.400 0.136 0.000 0.906 264 E CB 0.433 30.250 29.700 0.194 0.000 0.979 264 E HN 0.240 nan 8.360 nan 0.000 0.443 265 P HA 0.044 nan 4.420 nan 0.000 0.265 265 P C -1.184 176.108 177.300 -0.014 0.000 1.193 265 P CA 0.623 63.699 63.100 -0.040 0.000 0.765 265 P CB 0.240 31.890 31.700 -0.083 0.000 0.823 266 F N 2.141 121.983 119.950 -0.178 0.000 2.688 266 F HA 0.490 4.885 4.527 -0.220 0.000 0.308 266 F C -1.326 174.407 175.800 -0.113 0.000 1.117 266 F CA -0.670 57.246 58.000 -0.139 0.000 0.976 266 F CB 1.276 40.175 39.000 -0.169 0.000 1.291 266 F HN 0.124 nan 8.300 nan 0.000 0.439 267 F N 4.880 124.799 119.950 -0.053 0.000 2.520 267 F HA 0.866 5.255 4.527 -0.229 0.000 0.322 267 F C -1.662 174.128 175.800 -0.016 0.000 1.103 267 F CA -0.977 56.979 58.000 -0.074 0.000 0.926 267 F CB 1.140 40.070 39.000 -0.117 0.000 1.154 267 F HN 0.206 nan 8.300 nan 0.000 0.453 268 I N 4.991 125.031 120.570 -0.882 0.000 2.569 268 I HA 0.774 4.813 4.170 -0.218 0.000 0.290 268 I C -0.872 174.811 176.117 -0.723 0.000 1.088 268 I CA -0.507 60.430 61.300 -0.605 0.000 1.047 268 I CB 1.935 39.723 38.000 -0.353 0.000 1.237 268 I HN 0.765 nan 8.210 nan 0.000 0.421 269 A N 4.862 127.444 122.820 -0.396 0.000 2.556 269 A HA 0.935 5.124 4.320 -0.218 0.000 0.294 269 A C -1.246 176.315 177.584 -0.038 0.000 1.091 269 A CA -0.742 51.181 52.037 -0.191 0.000 0.704 269 A CB 2.138 21.119 19.000 -0.032 0.000 1.300 269 A HN 0.630 nan 8.150 nan 0.000 0.406 270 K N 1.010 121.404 120.400 -0.010 0.000 2.468 270 K HA 0.775 4.964 4.320 -0.218 0.000 0.252 270 K C -1.890 174.728 176.600 0.030 0.000 0.932 270 K CA -0.469 55.828 56.287 0.016 0.000 0.794 270 K CB 1.462 33.965 32.500 0.005 0.000 1.241 270 K HN 0.674 nan 8.250 nan 0.000 0.428 271 L N 2.538 123.785 121.223 0.040 0.000 2.350 271 L HA 0.641 4.850 4.340 -0.218 0.000 0.260 271 L C -0.609 176.282 176.870 0.035 0.000 1.015 271 L CA -1.082 53.780 54.840 0.036 0.000 0.821 271 L CB 2.291 44.375 42.059 0.042 0.000 1.370 271 L HN 0.583 nan 8.230 nan 0.000 0.416 272 R N 1.555 122.072 120.500 0.028 0.000 2.621 272 R HA 0.402 4.611 4.340 -0.218 0.000 0.292 272 R C -1.144 175.169 176.300 0.022 0.000 0.969 272 R CA -0.818 55.298 56.100 0.027 0.000 0.887 272 R CB 2.098 32.410 30.300 0.021 0.000 1.180 272 R HN 0.545 nan 8.270 nan 0.000 0.450 273 K N 5.530 125.945 120.400 0.025 0.000 2.276 273 K HA 0.286 4.475 4.320 -0.218 0.000 0.283 273 K C -0.144 176.457 176.600 0.002 0.000 1.044 273 K CA -0.397 55.899 56.287 0.015 0.000 0.944 273 K CB 0.545 33.057 32.500 0.021 0.000 1.012 273 K HN 0.558 nan 8.250 nan 0.000 0.472 274 I N 0.000 120.567 120.570 -0.005 0.000 2.984 274 I HA 0.000 4.039 4.170 -0.218 0.000 0.288 274 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 274 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494