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 2zba_1_B DATA FIRST_RESID 12 DATA SEQUENCE FDIELDIIGQ QPPLLSIYTQ ISLVYPVSDP SQYPTIVSTL EEGLKRLSQT DATA SEQUENCE FPWVAGQVKT EGISXGNTGT SKIIPYEETP RLVVKDLRDD SSAPTIEGLR DATA SEQUENCE KAGFPLEXFD ENVVAPRKTL AXXXXXXXND PKPVLLLQLN FIKGGLILTV DATA SEQUENCE NGQHGAXDXT GQDAIIRLLS KACRNESFXX XEISAXNLDR KTVVPLLENY DATA SEQUENCE KVGPELDHQI AKXXXXXXXP PAPAKATWAF FSFTPKALSE LKDAATKTLD DATA SEQUENCE ASSKFVSTDD ALSAFIWQST SRVRLARLDA STPTEFCRAV DXRGPXGVSS DATA SEQUENCE TYPGLLQNXT YHDSTVAEIA NEPLGATASR LRSELNSDRL RRRTQALATY DATA SEQUENCE XHGLPDKSSV SLTADANPSS SIXLSSWAKV GCWEYDFGFG LGKPESVRRP DATA SEQUENCE RFEPFESLXY FXPKKPDGEF TASISLRDED XERLKADEEW TKYAKYIG 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.844 175.800 0.074 0.000 0.967 12 F CA 0.000 58.054 58.000 0.089 0.000 1.383 12 F CB 0.000 39.083 39.000 0.138 0.000 1.145 13 D N 1.866 122.445 120.400 0.298 0.000 2.351 13 D HA 0.404 5.043 4.640 -0.001 0.000 0.235 13 D C -1.802 174.587 176.300 0.147 0.000 1.331 13 D CA 0.078 54.182 54.000 0.175 0.000 0.959 13 D CB 1.355 42.203 40.800 0.081 0.000 1.432 13 D HN 0.986 nan 8.370 nan 0.000 0.544 14 I N 2.499 123.161 120.570 0.152 0.000 2.359 14 I HA 0.497 4.667 4.170 -0.001 0.000 0.284 14 I C 0.018 176.138 176.117 0.004 0.000 1.018 14 I CA -0.718 60.606 61.300 0.040 0.000 1.173 14 I CB 1.011 38.978 38.000 -0.056 0.000 1.326 14 I HN 0.424 nan 8.210 nan 0.000 0.462 15 E N 6.138 126.337 120.200 -0.001 0.000 2.452 15 E HA 0.180 4.530 4.350 -0.001 0.000 0.261 15 E C -0.264 176.318 176.600 -0.030 0.000 0.987 15 E CA -0.286 56.110 56.400 -0.007 0.000 0.926 15 E CB 0.648 30.347 29.700 -0.002 0.000 0.934 15 E HN 0.840 nan 8.360 nan 0.000 0.452 16 L N 3.595 124.803 121.223 -0.026 0.000 2.482 16 L HA 0.026 4.365 4.340 -0.001 0.000 0.273 16 L C 0.687 177.546 176.870 -0.018 0.000 1.228 16 L CA -0.231 54.587 54.840 -0.036 0.000 0.827 16 L CB 0.185 42.228 42.059 -0.026 0.000 1.099 16 L HN 0.629 nan 8.230 nan 0.000 0.494 17 D N 1.433 121.830 120.400 -0.005 0.000 2.601 17 D HA -0.104 4.536 4.640 -0.001 0.000 0.229 17 D C 1.356 177.661 176.300 0.008 0.000 1.140 17 D CA 0.512 54.526 54.000 0.022 0.000 0.862 17 D CB 1.127 41.960 40.800 0.055 0.000 1.192 17 D HN 0.405 nan 8.370 nan 0.000 0.480 18 I N 1.805 122.377 120.570 0.003 0.000 2.151 18 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 18 I C 2.380 178.499 176.117 0.003 0.000 1.080 18 I CA 1.141 62.441 61.300 -0.000 0.000 1.339 18 I CB -0.140 37.856 38.000 -0.006 0.000 1.039 18 I HN 0.446 nan 8.210 nan 0.000 0.409 19 I N 0.705 121.280 120.570 0.009 0.000 2.361 19 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 19 I C 2.436 178.559 176.117 0.011 0.000 1.133 19 I CA 1.402 62.710 61.300 0.013 0.000 1.413 19 I CB -0.720 37.294 38.000 0.024 0.000 1.073 19 I HN 0.259 nan 8.210 nan 0.000 0.424 20 G N 0.003 108.811 108.800 0.014 0.000 2.708 20 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.210 20 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.210 20 G C 1.342 176.236 174.900 -0.010 0.000 1.141 20 G CA 0.074 45.177 45.100 0.006 0.000 0.788 20 G HN 0.348 nan 8.290 nan 0.000 0.531 21 Q N 0.203 119.998 119.800 -0.007 0.000 2.365 21 Q HA 0.072 4.411 4.340 -0.001 0.000 0.203 21 Q C 0.430 176.423 176.000 -0.011 0.000 0.929 21 Q CA 0.067 55.865 55.803 -0.009 0.000 0.948 21 Q CB 0.251 28.986 28.738 -0.004 0.000 1.043 21 Q HN 0.616 nan 8.270 nan 0.000 0.505 22 Q N 1.713 121.503 119.800 -0.017 0.000 2.255 22 Q HA -0.018 4.322 4.340 -0.001 0.000 0.280 22 Q C -1.603 174.382 176.000 -0.026 0.000 1.068 22 Q CA -1.190 54.601 55.803 -0.021 0.000 0.911 22 Q CB 0.435 29.154 28.738 -0.031 0.000 1.157 22 Q HN 0.008 nan 8.270 nan 0.000 0.380 23 P HA -0.207 nan 4.420 nan 0.000 0.216 23 P C -1.409 175.881 177.300 -0.017 0.000 1.154 23 P CA 1.410 64.502 63.100 -0.013 0.000 0.865 23 P CB -0.761 30.936 31.700 -0.005 0.000 0.789 24 P HA -0.097 nan 4.420 nan 0.000 0.220 24 P C 1.556 178.830 177.300 -0.043 0.000 1.148 24 P CA 1.150 64.237 63.100 -0.021 0.000 0.803 24 P CB -0.467 31.222 31.700 -0.019 0.000 0.782 25 L N -0.971 120.206 121.223 -0.077 0.000 2.191 25 L HA -0.090 4.250 4.340 -0.001 0.000 0.212 25 L C 2.580 179.405 176.870 -0.075 0.000 1.103 25 L CA 0.857 55.627 54.840 -0.117 0.000 0.769 25 L CB -0.791 41.179 42.059 -0.148 0.000 0.908 25 L HN -0.062 nan 8.230 nan 0.000 0.438 26 L N -0.288 120.905 121.223 -0.051 0.000 2.362 26 L HA -0.115 4.225 4.340 -0.001 0.000 0.219 26 L C 2.326 179.187 176.870 -0.015 0.000 1.134 26 L CA 1.028 55.842 54.840 -0.042 0.000 0.807 26 L CB -0.520 41.527 42.059 -0.020 0.000 0.927 26 L HN 0.347 nan 8.230 nan 0.000 0.447 27 S N -0.188 115.514 115.700 0.003 0.000 2.575 27 S HA 0.422 4.891 4.470 -0.001 0.000 0.237 27 S C 0.603 175.241 174.600 0.064 0.000 0.975 27 S CA -0.214 58.015 58.200 0.049 0.000 0.960 27 S CB 0.046 63.273 63.200 0.045 0.000 0.822 27 S HN 0.140 nan 8.310 nan 0.000 0.472 28 I N 1.304 121.884 120.570 0.017 0.000 2.465 28 I HA 0.426 4.596 4.170 -0.001 0.000 0.291 28 I C -1.492 174.601 176.117 -0.039 0.000 1.014 28 I CA -0.911 60.410 61.300 0.035 0.000 1.093 28 I CB 1.915 39.934 38.000 0.031 0.000 1.267 28 I HN 0.109 nan 8.210 nan 0.000 0.431 29 Y N 3.436 123.734 120.300 -0.003 0.000 2.335 29 Y HA 0.346 4.896 4.550 -0.001 0.000 0.338 29 Y C 0.469 176.344 175.900 -0.042 0.000 0.977 29 Y CA -0.524 57.567 58.100 -0.014 0.000 1.114 29 Y CB 2.095 40.535 38.460 -0.033 0.000 1.182 29 Y HN 0.399 nan 8.280 nan 0.000 0.463 30 T N 4.700 119.281 114.554 0.045 0.000 2.817 30 T HA 0.367 4.717 4.350 -0.001 0.000 0.293 30 T C -0.448 174.271 174.700 0.032 0.000 0.964 30 T CA -0.658 61.448 62.100 0.011 0.000 1.085 30 T CB 0.403 69.184 68.868 -0.145 0.000 0.921 30 T HN 0.515 nan 8.240 nan 0.000 0.502 31 Q N 1.968 121.804 119.800 0.060 0.000 2.365 31 Q HA 0.757 5.097 4.340 -0.001 0.000 0.269 31 Q C -1.052 175.012 176.000 0.106 0.000 1.061 31 Q CA -0.730 55.110 55.803 0.062 0.000 0.816 31 Q CB 2.940 31.709 28.738 0.050 0.000 1.325 31 Q HN 0.600 nan 8.270 nan 0.000 0.446 32 I N 0.378 120.989 120.570 0.067 0.000 2.722 32 I HA 0.430 4.600 4.170 -0.001 0.000 0.295 32 I C -1.367 174.782 176.117 0.053 0.000 1.161 32 I CA -0.375 60.975 61.300 0.084 0.000 1.032 32 I CB 2.241 40.260 38.000 0.031 0.000 1.244 32 I HN 0.553 nan 8.210 nan 0.000 0.421 33 S N 7.022 122.737 115.700 0.026 0.000 2.473 33 S HA 0.667 5.137 4.470 -0.001 0.000 0.307 33 S C -0.935 173.648 174.600 -0.027 0.000 1.094 33 S CA -0.495 57.744 58.200 0.064 0.000 1.070 33 S CB 1.525 64.852 63.200 0.213 0.000 1.019 33 S HN 0.336 nan 8.310 nan 0.000 0.480 34 L N 3.381 124.620 121.223 0.027 0.000 2.305 34 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 34 L C -0.623 176.232 176.870 -0.025 0.000 1.013 34 L CA -0.385 54.397 54.840 -0.097 0.000 0.819 34 L CB 1.604 43.680 42.059 0.028 0.000 1.227 34 L HN 0.399 nan 8.230 nan 0.000 0.417 35 V N 3.682 123.483 119.914 -0.188 0.000 2.435 35 V HA 0.514 4.634 4.120 -0.001 0.000 0.290 35 V C -0.849 175.158 176.094 -0.144 0.000 1.030 35 V CA -0.806 61.508 62.300 0.024 0.000 0.881 35 V CB 1.237 33.190 31.823 0.217 0.000 0.983 35 V HN 0.475 nan 8.190 nan 0.000 0.445 36 Y N 4.736 125.138 120.300 0.170 0.000 2.512 36 Y HA 0.592 5.141 4.550 -0.000 0.000 0.348 36 Y C -2.414 173.582 175.900 0.160 0.000 0.990 36 Y CA -2.589 55.611 58.100 0.167 0.000 1.033 36 Y CB 2.749 41.328 38.460 0.200 0.000 1.259 36 Y HN 0.430 nan 8.280 nan 0.000 0.461 37 P HA 0.263 nan 4.420 nan 0.000 0.282 37 P C -1.065 176.321 177.300 0.142 0.000 1.249 37 P CA -0.338 62.882 63.100 0.199 0.000 0.806 37 P CB 1.874 33.670 31.700 0.160 0.000 0.984 38 V N 2.206 122.157 119.914 0.063 0.000 2.407 38 V HA 0.126 4.245 4.120 -0.001 0.000 0.291 38 V C 1.642 177.674 176.094 -0.103 0.000 1.018 38 V CA 0.043 62.297 62.300 -0.076 0.000 0.842 38 V CB 1.047 32.733 31.823 -0.229 0.000 0.996 38 V HN 0.619 nan 8.190 nan 0.000 0.426 39 S N 3.106 118.748 115.700 -0.097 0.000 2.382 39 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 39 S C 0.455 174.993 174.600 -0.104 0.000 1.027 39 S CA 1.737 59.894 58.200 -0.071 0.000 0.991 39 S CB -0.042 63.127 63.200 -0.052 0.000 0.823 39 S HN 0.946 nan 8.310 nan 0.000 0.469 40 D N -2.161 118.129 120.400 -0.183 0.000 2.886 40 D HA 0.357 4.996 4.640 -0.001 0.000 0.216 40 D C -2.552 173.545 176.300 -0.340 0.000 1.256 40 D CA -1.382 52.506 54.000 -0.187 0.000 0.844 40 D CB 1.556 42.277 40.800 -0.131 0.000 1.669 40 D HN -0.229 nan 8.370 nan 0.000 0.513 41 P HA -0.043 nan 4.420 nan 0.000 0.231 41 P C 0.856 177.984 177.300 -0.286 0.000 1.158 41 P CA 0.570 63.451 63.100 -0.365 0.000 0.763 41 P CB 0.033 31.734 31.700 0.002 0.000 0.805 42 S N -1.129 114.438 115.700 -0.222 0.000 2.481 42 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 42 S C 1.789 176.276 174.600 -0.189 0.000 0.996 42 S CA 0.658 58.768 58.200 -0.150 0.000 0.942 42 S CB -0.855 62.284 63.200 -0.101 0.000 0.768 42 S HN 0.248 nan 8.310 nan 0.000 0.520 43 Q N -0.485 119.123 119.800 -0.320 0.000 2.331 43 Q HA 0.065 4.405 4.340 -0.001 0.000 0.203 43 Q C 1.262 177.076 176.000 -0.309 0.000 0.944 43 Q CA 0.810 56.433 55.803 -0.300 0.000 0.892 43 Q CB -0.326 28.209 28.738 -0.338 0.000 0.983 43 Q HN 0.619 nan 8.270 nan 0.000 0.482 44 Y N 0.632 120.720 120.300 -0.354 0.000 2.128 44 Y HA -0.171 4.378 4.550 -0.000 0.000 0.284 44 Y C -0.593 175.138 175.900 -0.282 0.000 1.154 44 Y CA 0.899 58.658 58.100 -0.568 0.000 1.149 44 Y CB -1.699 36.089 38.460 -1.120 0.000 0.976 44 Y HN 0.187 nan 8.280 nan 0.000 0.505 45 P HA -0.149 nan 4.420 nan 0.000 0.216 45 P C 1.885 179.192 177.300 0.012 0.000 1.153 45 P CA 2.350 65.470 63.100 0.034 0.000 0.848 45 P CB -0.167 31.545 31.700 0.018 0.000 0.787 46 T N -1.566 112.973 114.554 -0.024 0.000 2.867 46 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 46 T C 1.698 176.388 174.700 -0.017 0.000 1.057 46 T CA 0.786 62.878 62.100 -0.014 0.000 1.136 46 T CB -0.837 68.018 68.868 -0.022 0.000 0.874 46 T HN -0.101 nan 8.240 nan 0.000 0.466 47 I N 0.609 121.117 120.570 -0.102 0.000 2.179 47 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 47 I C 2.476 178.497 176.117 -0.161 0.000 1.088 47 I CA 0.920 62.050 61.300 -0.283 0.000 1.357 47 I CB -0.319 37.370 38.000 -0.519 0.000 1.051 47 I HN 0.135 nan 8.210 nan 0.000 0.409 48 V N -0.197 119.700 119.914 -0.028 0.000 2.233 48 V HA -0.338 3.782 4.120 -0.001 0.000 0.247 48 V C 2.559 178.682 176.094 0.047 0.000 1.050 48 V CA 2.375 64.697 62.300 0.037 0.000 1.010 48 V CB -0.794 31.090 31.823 0.102 0.000 0.637 48 V HN 0.451 nan 8.190 nan 0.000 0.444 49 S N -0.848 114.880 115.700 0.046 0.000 2.399 49 S HA -0.224 4.246 4.470 -0.001 0.000 0.231 49 S C 2.066 176.713 174.600 0.077 0.000 1.022 49 S CA 2.170 60.400 58.200 0.050 0.000 0.983 49 S CB -0.451 62.771 63.200 0.037 0.000 0.803 49 S HN 0.723 nan 8.310 nan 0.000 0.480 50 T N 2.387 117.010 114.554 0.115 0.000 2.684 50 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 50 T C 1.642 176.471 174.700 0.215 0.000 1.036 50 T CA 1.598 63.811 62.100 0.188 0.000 1.148 50 T CB -0.476 68.582 68.868 0.317 0.000 0.863 50 T HN 0.309 nan 8.240 nan 0.000 0.436 51 L N 1.021 122.403 121.223 0.265 0.000 2.044 51 L HA 0.043 4.383 4.340 -0.001 0.000 0.205 51 L C 2.350 179.281 176.870 0.102 0.000 1.075 51 L CA 1.756 56.725 54.840 0.215 0.000 0.747 51 L CB -0.695 41.489 42.059 0.208 0.000 0.903 51 L HN 0.241 nan 8.230 nan 0.000 0.435 52 E N -0.615 119.629 120.200 0.072 0.000 2.070 52 E HA -0.316 4.034 4.350 -0.001 0.000 0.197 52 E C 2.086 178.707 176.600 0.035 0.000 1.004 52 E CA 1.663 58.086 56.400 0.039 0.000 0.805 52 E CB -0.053 29.663 29.700 0.028 0.000 0.744 52 E HN 0.466 nan 8.360 nan 0.000 0.451 53 E N -0.296 119.931 120.200 0.044 0.000 2.077 53 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 53 E C 1.979 178.595 176.600 0.027 0.000 0.989 53 E CA 1.407 57.825 56.400 0.031 0.000 0.800 53 E CB -0.471 29.251 29.700 0.036 0.000 0.746 53 E HN 0.307 nan 8.360 nan 0.000 0.452 54 G N 0.070 108.897 108.800 0.046 0.000 2.422 54 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 54 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 54 G C 1.512 176.426 174.900 0.024 0.000 1.146 54 G CA 0.695 45.818 45.100 0.038 0.000 0.769 54 G HN 0.249 nan 8.290 nan 0.000 0.547 55 L N 0.198 121.436 121.223 0.025 0.000 2.141 55 L HA -0.072 4.268 4.340 -0.001 0.000 0.209 55 L C 3.182 180.045 176.870 -0.011 0.000 1.094 55 L CA 0.993 55.837 54.840 0.005 0.000 0.763 55 L CB -0.168 41.895 42.059 0.008 0.000 0.908 55 L HN 0.107 nan 8.230 nan 0.000 0.437 56 K N -0.611 119.785 120.400 -0.007 0.000 2.007 56 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 56 K C 2.134 178.715 176.600 -0.032 0.000 1.047 56 K CA 0.797 57.074 56.287 -0.017 0.000 0.937 56 K CB -0.461 32.032 32.500 -0.010 0.000 0.718 56 K HN 0.338 nan 8.250 nan 0.000 0.438 57 R N 0.485 120.969 120.500 -0.027 0.000 2.096 57 R HA -0.136 4.204 4.340 -0.001 0.000 0.240 57 R C 2.725 178.986 176.300 -0.066 0.000 1.139 57 R CA 2.071 58.145 56.100 -0.043 0.000 0.952 57 R CB -1.722 28.561 30.300 -0.029 0.000 0.854 57 R HN 0.421 nan 8.270 nan 0.000 0.436 58 L N 0.063 121.264 121.223 -0.037 0.000 2.093 58 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 58 L C 2.619 179.455 176.870 -0.057 0.000 1.085 58 L CA 2.392 57.227 54.840 -0.009 0.000 0.755 58 L CB -1.390 nan 42.059 nan 0.000 0.904 58 L HN 0.168 nan 8.230 nan 0.000 0.435 59 S N -1.333 114.319 115.700 -0.080 0.000 2.402 59 S HA -0.218 4.252 4.470 -0.001 0.000 0.229 59 S C 2.146 176.681 174.600 -0.109 0.000 1.021 59 S CA 1.482 59.621 58.200 -0.101 0.000 0.974 59 S CB -0.212 62.954 63.200 -0.057 0.000 0.800 59 S HN 0.844 nan 8.310 nan 0.000 0.484 60 Q N 0.333 120.065 119.800 -0.113 0.000 2.049 60 Q HA -0.039 4.301 4.340 -0.001 0.000 0.198 60 Q C 2.261 178.140 176.000 -0.202 0.000 0.971 60 Q CA 1.547 57.280 55.803 -0.117 0.000 0.833 60 Q CB -0.357 28.323 28.738 -0.096 0.000 0.896 60 Q HN 0.437 nan 8.270 nan 0.000 0.434 61 T N 0.225 114.571 114.554 -0.345 0.000 2.777 61 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 61 T C 0.130 174.332 174.700 -0.830 0.000 1.040 61 T CA 1.017 62.715 62.100 -0.670 0.000 1.141 61 T CB -0.009 68.270 68.868 -0.982 0.000 0.868 61 T HN 0.106 nan 8.240 nan 0.000 0.444 62 F N 0.414 120.247 119.950 -0.194 0.000 2.686 62 F HA 0.372 4.899 4.527 -0.001 0.000 0.365 62 F C -2.291 173.179 175.800 -0.551 0.000 1.196 62 F CA -2.406 55.382 58.000 -0.355 0.000 1.198 62 F CB 1.591 40.286 39.000 -0.509 0.000 1.454 62 F HN -0.087 nan 8.300 nan 0.000 0.539 63 P HA -0.182 nan 4.420 nan 0.000 0.219 63 P C 1.725 178.755 177.300 -0.451 0.000 1.146 63 P CA 1.307 64.299 63.100 -0.181 0.000 0.808 63 P CB -0.057 31.685 31.700 0.070 0.000 0.779 64 W N 0.346 121.213 121.300 -0.721 0.000 2.468 64 W HA -0.075 4.584 4.660 -0.001 0.000 0.262 64 W C 1.269 177.616 176.519 -0.287 0.000 1.241 64 W CA 0.987 57.741 57.345 -0.984 0.000 1.232 64 W CB -1.628 27.361 29.460 -0.786 0.000 1.124 64 W HN -0.101 nan 8.180 nan 0.000 0.597 65 V N 0.725 120.143 119.914 -0.827 0.000 2.720 65 V HA 0.085 4.205 4.120 -0.001 0.000 0.256 65 V C 2.028 178.042 176.094 -0.133 0.000 1.082 65 V CA 2.023 63.958 62.300 -0.608 0.000 1.101 65 V CB -1.206 30.169 31.823 -0.748 0.000 0.693 65 V HN 0.126 nan 8.190 nan 0.000 0.479 66 A N 0.198 123.004 122.820 -0.025 0.000 2.387 66 A HA 0.672 4.992 4.320 -0.001 0.000 0.234 66 A C 1.298 179.067 177.584 0.308 0.000 1.253 66 A CA 0.422 52.536 52.037 0.128 0.000 0.894 66 A CB -0.727 18.335 19.000 0.104 0.000 0.963 66 A HN 0.713 nan 8.150 nan 0.000 0.508 67 G N -0.238 108.778 108.800 0.361 0.000 2.510 67 G HA2 0.491 4.450 3.960 -0.001 0.000 0.280 67 G HA3 0.491 4.450 3.960 -0.001 0.000 0.280 67 G C -0.207 174.853 174.900 0.268 0.000 1.386 67 G CA -0.195 45.195 45.100 0.484 0.000 1.047 67 G HN 0.625 nan 8.290 nan 0.000 0.527 68 Q N -2.143 117.756 119.800 0.165 0.000 2.456 68 Q HA 0.618 4.957 4.340 -0.001 0.000 0.283 68 Q C -1.612 174.402 176.000 0.023 0.000 1.084 68 Q CA -0.969 54.800 55.803 -0.056 0.000 0.801 68 Q CB 2.212 30.739 28.738 -0.352 0.000 1.434 68 Q HN 0.297 nan 8.270 nan 0.000 0.419 69 V N 0.948 120.853 119.914 -0.015 0.000 2.406 69 V HA 0.680 4.799 4.120 -0.001 0.000 0.272 69 V C -0.033 176.055 176.094 -0.009 0.000 1.043 69 V CA 0.023 62.324 62.300 0.001 0.000 0.915 69 V CB 0.184 31.996 31.823 -0.018 0.000 0.988 69 V HN 0.881 nan 8.190 nan 0.000 0.466 70 K N 2.051 122.456 120.400 0.007 0.000 2.318 70 K HA 0.803 5.123 4.320 -0.001 0.000 0.249 70 K C -0.281 176.323 176.600 0.007 0.000 0.942 70 K CA -0.680 55.609 56.287 0.005 0.000 0.808 70 K CB 1.920 nan 32.500 nan 0.000 1.189 70 K HN 0.650 nan 8.250 nan 0.000 0.428 71 T N 2.510 117.067 114.554 0.005 0.000 2.770 71 T HA 0.465 4.815 4.350 -0.001 0.000 0.283 71 T C -0.723 173.981 174.700 0.007 0.000 0.988 71 T CA -0.379 61.724 62.100 0.005 0.000 0.957 71 T CB 0.557 69.427 68.868 0.003 0.000 0.930 71 T HN 0.629 nan 8.240 nan 0.000 0.443 72 E N 0.809 121.014 120.200 0.007 0.000 2.263 72 E HA 0.604 4.954 4.350 -0.001 0.000 0.264 72 E C 0.580 177.184 176.600 0.007 0.000 0.923 72 E CA -1.160 55.244 56.400 0.008 0.000 0.802 72 E CB 1.769 31.474 29.700 0.009 0.000 1.228 72 E HN 0.840 nan 8.360 nan 0.000 0.417 73 G N 1.596 110.400 108.800 0.007 0.000 2.171 73 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.238 73 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.238 73 G C -0.254 174.650 174.900 0.005 0.000 1.039 73 G CA -0.328 44.776 45.100 0.006 0.000 0.759 73 G HN 0.305 nan 8.290 nan 0.000 0.501 74 I N 2.462 123.035 120.570 0.006 0.000 2.311 74 I HA 0.376 4.545 4.170 -0.001 0.000 0.297 74 I C 0.917 177.037 176.117 0.005 0.000 1.131 74 I CA 0.143 61.447 61.300 0.005 0.000 1.289 74 I CB 0.788 38.792 38.000 0.006 0.000 1.446 74 I HN 0.160 nan 8.210 nan 0.000 0.524 78 N N -0.404 118.298 118.700 0.003 0.000 2.352 78 N HA 0.500 5.240 4.740 -0.001 0.000 0.291 78 N C 0.904 176.416 175.510 0.004 0.000 1.040 78 N CA -0.335 52.717 53.050 0.004 0.000 0.864 78 N CB 2.055 40.544 38.487 0.004 0.000 1.440 78 N HN -0.093 nan 8.380 nan 0.000 0.483 79 T N 1.859 116.415 114.554 0.004 0.000 3.100 79 T HA 0.328 4.678 4.350 -0.001 0.000 0.253 79 T C 0.561 175.263 174.700 0.003 0.000 1.118 79 T CA 0.877 62.979 62.100 0.003 0.000 1.058 79 T CB -0.737 68.133 68.868 0.002 0.000 0.953 79 T HN 0.901 nan 8.240 nan 0.000 0.515 80 G N 0.111 108.913 108.800 0.004 0.000 2.663 80 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.686 80 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.686 80 G C -0.592 174.310 174.900 0.003 0.000 1.288 80 G CA -0.485 44.617 45.100 0.004 0.000 0.836 80 G HN 0.352 nan 8.290 nan 0.000 0.584 81 T N 1.362 115.918 114.554 0.004 0.000 2.812 81 T HA 0.694 5.044 4.350 -0.001 0.000 0.282 81 T C 0.166 174.869 174.700 0.004 0.000 0.990 81 T CA -0.074 62.029 62.100 0.004 0.000 0.960 81 T CB 1.573 70.444 68.868 0.005 0.000 0.948 81 T HN 0.819 nan 8.240 nan 0.000 0.438 82 S N 2.443 118.144 115.700 0.002 0.000 2.565 82 S HA 0.798 5.268 4.470 -0.001 0.000 0.290 82 S C 0.082 174.685 174.600 0.006 0.000 1.150 82 S CA -0.984 57.217 58.200 0.002 0.000 1.058 82 S CB 1.131 64.328 63.200 -0.004 0.000 1.032 82 S HN 0.755 nan 8.310 nan 0.000 0.510 83 K N 0.577 120.987 120.400 0.016 0.000 2.533 83 K HA 0.644 4.963 4.320 -0.001 0.000 0.272 83 K C -1.314 175.322 176.600 0.060 0.000 0.985 83 K CA -0.885 55.421 56.287 0.031 0.000 0.876 83 K CB 0.466 32.991 32.500 0.041 0.000 1.452 83 K HN 0.577 nan 8.250 nan 0.000 0.439 84 I N 2.069 122.698 120.570 0.099 0.000 2.304 84 I HA 0.459 4.629 4.170 -0.001 0.000 0.291 84 I C 0.168 176.490 176.117 0.342 0.000 1.018 84 I CA -0.879 60.539 61.300 0.197 0.000 1.260 84 I CB 0.640 38.756 38.000 0.192 0.000 1.390 84 I HN 0.737 nan 8.210 nan 0.000 0.475 85 I N 4.850 125.583 120.570 0.273 0.000 2.957 85 I HA 0.718 4.887 4.170 -0.001 0.000 0.310 85 I C -2.764 173.352 176.117 -0.001 0.000 1.063 85 I CA -2.922 58.436 61.300 0.097 0.000 1.033 85 I CB 1.665 39.664 38.000 -0.000 0.000 1.230 85 I HN 0.175 nan 8.210 nan 0.000 0.447 86 P HA 0.080 nan 4.420 nan 0.000 0.269 86 P C -1.303 176.062 177.300 0.109 0.000 1.215 86 P CA 0.462 63.362 63.100 -0.334 0.000 0.780 86 P CB 0.420 31.817 31.700 -0.505 0.000 0.898 87 Y N 0.692 121.019 120.300 0.044 0.000 2.898 87 Y HA 0.344 4.894 4.550 -0.000 0.000 0.123 87 Y C 0.069 175.994 175.900 0.041 0.000 0.900 87 Y CA 0.305 58.436 58.100 0.051 0.000 1.879 87 Y CB 0.256 38.771 38.460 0.093 0.000 1.237 87 Y HN 0.309 nan 8.280 nan 0.000 0.256 88 E N -0.225 119.917 120.200 -0.096 0.000 2.281 88 E HA 0.421 4.771 4.350 -0.001 0.000 0.257 88 E C 0.696 177.294 176.600 -0.003 0.000 0.971 88 E CA 0.424 56.718 56.400 -0.177 0.000 0.839 88 E CB 1.386 30.916 29.700 -0.283 0.000 1.238 88 E HN 0.418 nan 8.360 nan 0.000 0.412 89 E N 0.349 120.536 120.200 -0.022 0.000 2.106 89 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 89 E C 0.970 177.583 176.600 0.021 0.000 0.984 89 E CA 1.772 58.179 56.400 0.011 0.000 0.806 89 E CB -0.345 nan 29.700 nan 0.000 0.750 89 E HN 0.493 nan 8.360 nan 0.000 0.458 90 T N -3.303 111.257 114.554 0.010 0.000 2.916 90 T HA 0.589 4.939 4.350 -0.001 0.000 0.292 90 T C -3.064 171.655 174.700 0.033 0.000 1.064 90 T CA -2.231 59.875 62.100 0.010 0.000 1.011 90 T CB 2.026 70.892 68.868 -0.003 0.000 1.152 90 T HN -0.058 nan 8.240 nan 0.000 0.510 91 P HA 0.202 nan 4.420 nan 0.000 0.267 91 P C -0.063 177.261 177.300 0.040 0.000 1.205 91 P CA -0.422 62.709 63.100 0.051 0.000 0.765 91 P CB 0.335 32.047 31.700 0.020 0.000 0.828 92 R N 2.355 122.893 120.500 0.063 0.000 2.538 92 R HA 0.092 4.431 4.340 -0.001 0.000 0.282 92 R C -0.105 176.200 176.300 0.009 0.000 1.009 92 R CA -0.044 56.077 56.100 0.034 0.000 1.063 92 R CB -0.202 30.132 30.300 0.057 0.000 0.945 92 R HN 0.417 nan 8.270 nan 0.000 0.414 93 L N 3.778 124.994 121.223 -0.011 0.000 2.333 93 L HA 0.355 4.695 4.340 -0.001 0.000 0.280 93 L C -0.951 175.889 176.870 -0.050 0.000 1.004 93 L CA -0.578 54.245 54.840 -0.029 0.000 0.820 93 L CB 2.057 44.100 42.059 -0.027 0.000 1.247 93 L HN 0.230 nan 8.230 nan 0.000 0.416 94 V N 5.689 125.562 119.914 -0.068 0.000 2.435 94 V HA 0.512 4.632 4.120 -0.001 0.000 0.290 94 V C -0.363 175.642 176.094 -0.149 0.000 1.030 94 V CA -0.665 61.578 62.300 -0.096 0.000 0.881 94 V CB 1.745 33.514 31.823 -0.090 0.000 0.983 94 V HN 0.548 nan 8.190 nan 0.000 0.445 95 V N 5.072 124.871 119.914 -0.192 0.000 2.347 95 V HA 0.490 4.610 4.120 -0.001 0.000 0.280 95 V C -0.092 175.773 176.094 -0.381 0.000 1.021 95 V CA -0.699 61.400 62.300 -0.335 0.000 0.847 95 V CB 1.403 33.034 31.823 -0.320 0.000 0.990 95 V HN 0.865 nan 8.190 nan 0.000 0.444 96 K N 3.026 123.140 120.400 -0.476 0.000 2.463 96 K HA 0.415 4.735 4.320 -0.001 0.000 0.255 96 K C -1.256 175.055 176.600 -0.481 0.000 0.942 96 K CA -0.595 55.472 56.287 -0.367 0.000 0.814 96 K CB 1.450 33.812 32.500 -0.229 0.000 1.122 96 K HN 0.649 nan 8.250 nan 0.000 0.425 97 D N 4.466 124.652 120.400 -0.357 0.000 2.396 97 D HA 0.142 4.782 4.640 -0.001 0.000 0.225 97 D C 0.185 176.408 176.300 -0.127 0.000 1.121 97 D CA -0.297 53.558 54.000 -0.242 0.000 0.853 97 D CB 1.262 41.995 40.800 -0.110 0.000 1.043 97 D HN 0.255 nan 8.370 nan 0.000 0.500 98 L N 4.028 125.192 121.223 -0.098 0.000 2.585 98 L HA 0.201 4.540 4.340 -0.001 0.000 0.226 98 L C 2.419 179.269 176.870 -0.035 0.000 1.113 98 L CA 0.150 54.951 54.840 -0.066 0.000 0.876 98 L CB -0.961 41.058 42.059 -0.068 0.000 1.072 98 L HN 0.501 nan 8.230 nan 0.000 0.468 99 R N 0.787 121.278 120.500 -0.016 0.000 2.159 99 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 99 R C 2.010 178.309 176.300 -0.000 0.000 1.131 99 R CA 1.790 57.893 56.100 0.005 0.000 0.982 99 R CB -0.529 29.787 30.300 0.027 0.000 0.868 99 R HN 0.829 nan 8.270 nan 0.000 0.453 100 D N -1.136 119.258 120.400 -0.009 0.000 2.349 100 D HA -0.038 4.602 4.640 -0.001 0.000 0.215 100 D C 0.270 176.560 176.300 -0.016 0.000 1.016 100 D CA -0.069 53.925 54.000 -0.010 0.000 0.870 100 D CB -0.064 40.730 40.800 -0.011 0.000 0.917 100 D HN 0.070 nan 8.370 nan 0.000 0.524 101 D N -0.019 120.368 120.400 -0.022 0.000 2.313 101 D HA 0.407 5.046 4.640 -0.001 0.000 0.239 101 D C 1.209 177.494 176.300 -0.024 0.000 1.142 101 D CA 0.223 54.208 54.000 -0.025 0.000 0.847 101 D CB 1.319 42.099 40.800 -0.034 0.000 1.082 101 D HN 0.241 nan 8.370 nan 0.000 0.480 102 S N 1.889 117.577 115.700 -0.020 0.000 2.562 102 S HA -0.076 4.393 4.470 -0.001 0.000 0.221 102 S C 1.623 176.209 174.600 -0.024 0.000 0.975 102 S CA 0.857 59.045 58.200 -0.019 0.000 0.918 102 S CB -0.085 nan 63.200 nan 0.000 0.772 102 S HN 0.445 nan 8.310 nan 0.000 0.531 103 S N 0.492 116.176 115.700 -0.026 0.000 2.501 103 S HA 0.573 5.043 4.470 -0.001 0.000 0.220 103 S C 1.039 175.613 174.600 -0.043 0.000 0.997 103 S CA 0.289 58.471 58.200 -0.030 0.000 0.919 103 S CB -0.445 62.739 63.200 -0.026 0.000 0.778 103 S HN 0.724 nan 8.310 nan 0.000 0.523 104 A N 3.678 126.470 122.820 -0.047 0.000 2.425 104 A HA 0.541 4.861 4.320 -0.001 0.000 0.242 104 A C -1.875 175.663 177.584 -0.076 0.000 1.077 104 A CA -1.253 50.746 52.037 -0.063 0.000 0.781 104 A CB -0.459 18.507 19.000 -0.056 0.000 1.020 104 A HN 0.410 nan 8.150 nan 0.000 0.494 105 P HA 0.313 nan 4.420 nan 0.000 0.274 105 P C -0.259 176.988 177.300 -0.088 0.000 1.231 105 P CA 0.053 63.075 63.100 -0.130 0.000 0.790 105 P CB 0.885 32.445 31.700 -0.233 0.000 0.951 106 T N -1.392 113.116 114.554 -0.076 0.000 2.932 106 T HA 0.297 4.646 4.350 -0.001 0.000 0.289 106 T C 1.137 175.813 174.700 -0.041 0.000 1.039 106 T CA -0.739 61.340 62.100 -0.036 0.000 1.024 106 T CB 1.067 69.919 68.868 -0.027 0.000 1.090 106 T HN 0.135 nan 8.240 nan 0.000 0.496 107 I N 1.951 122.527 120.570 0.011 0.000 2.151 107 I HA -0.049 4.121 4.170 -0.001 0.000 0.243 107 I C 2.843 178.934 176.117 -0.043 0.000 1.080 107 I CA 2.720 64.037 61.300 0.029 0.000 1.339 107 I CB -0.856 37.202 38.000 0.096 0.000 1.039 107 I HN 0.995 nan 8.210 nan 0.000 0.409 108 E N 0.091 120.271 120.200 -0.033 0.000 2.077 108 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 108 E C 2.307 178.850 176.600 -0.096 0.000 0.989 108 E CA 1.276 57.647 56.400 -0.050 0.000 0.800 108 E CB -1.798 nan 29.700 nan 0.000 0.746 108 E HN 0.656 nan 8.360 nan 0.000 0.452 109 G N 0.352 109.093 108.800 -0.099 0.000 2.418 109 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.217 109 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.217 109 G C 1.883 176.667 174.900 -0.194 0.000 1.158 109 G CA 1.011 46.042 45.100 -0.116 0.000 0.771 109 G HN 0.431 nan 8.290 nan 0.000 0.545 110 L N -0.315 120.739 121.223 -0.281 0.000 2.046 110 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 110 L C 3.178 179.524 176.870 -0.874 0.000 1.077 110 L CA 1.108 55.632 54.840 -0.527 0.000 0.747 110 L CB -0.301 41.432 42.059 -0.543 0.000 0.896 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 R N 0.487 120.573 120.500 -0.690 0.000 2.073 111 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 111 R C 2.318 178.492 176.300 -0.209 0.000 1.134 111 R CA 1.872 57.703 56.100 -0.448 0.000 0.952 111 R CB -0.296 29.920 30.300 -0.141 0.000 0.850 111 R HN 0.443 nan 8.270 nan 0.000 0.433 112 K N -0.189 120.122 120.400 -0.148 0.000 2.288 112 K HA 0.042 4.362 4.320 -0.001 0.000 0.201 112 K C 1.578 178.140 176.600 -0.063 0.000 1.048 112 K CA 1.456 57.700 56.287 -0.072 0.000 0.956 112 K CB 0.128 32.599 32.500 -0.050 0.000 0.746 112 K HN 0.077 nan 8.250 nan 0.000 0.461 113 A N 1.160 123.918 122.820 -0.103 0.000 2.308 113 A HA 0.341 4.660 4.320 -0.001 0.000 0.217 113 A C 1.328 178.901 177.584 -0.019 0.000 1.216 113 A CA 0.288 52.289 52.037 -0.059 0.000 0.864 113 A CB -0.263 18.699 19.000 -0.063 0.000 0.902 113 A HN 0.525 nan 8.150 nan 0.000 0.499 114 G N -0.979 107.804 108.800 -0.028 0.000 2.198 114 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 114 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 114 G C 0.240 175.355 174.900 0.359 0.000 1.042 114 G CA -0.188 45.009 45.100 0.161 0.000 0.791 114 G HN 0.971 nan 8.290 nan 0.000 0.502 115 F N -2.036 118.030 119.950 0.194 0.000 2.891 115 F HA -0.152 4.375 4.527 -0.001 0.000 0.272 115 F C -1.028 175.061 175.800 0.481 0.000 1.004 115 F CA 0.478 58.696 58.000 0.363 0.000 0.938 115 F CB -1.543 37.651 39.000 0.323 0.000 0.939 115 F HN 0.366 nan 8.300 nan 0.000 0.833 116 P HA 0.110 nan 4.420 nan 0.000 0.277 116 P C 0.847 178.325 177.300 0.297 0.000 1.240 116 P CA -0.532 62.760 63.100 0.319 0.000 0.798 116 P CB 1.396 33.138 31.700 0.069 0.000 0.979 117 L N 1.263 122.301 121.223 -0.307 0.000 2.129 117 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 117 L C 1.343 178.156 176.870 -0.095 0.000 1.087 117 L CA 1.669 56.153 54.840 -0.594 0.000 0.757 117 L CB -1.379 39.959 42.059 -1.203 0.000 0.896 117 L HN 0.573 nan 8.230 nan 0.000 0.434 121 D N 2.399 122.842 120.400 0.071 0.000 2.434 121 D HA -0.007 4.633 4.640 -0.001 0.000 0.252 121 D C 1.456 177.795 176.300 0.065 0.000 1.185 121 D CA 0.558 54.589 54.000 0.052 0.000 0.886 121 D CB 1.083 41.894 40.800 0.017 0.000 1.148 121 D HN 0.737 nan 8.370 nan 0.000 0.483 122 E N 2.877 123.125 120.200 0.081 0.000 2.209 122 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 122 E C 0.698 177.322 176.600 0.040 0.000 0.993 122 E CA 1.232 57.676 56.400 0.074 0.000 0.819 122 E CB -0.260 29.497 29.700 0.094 0.000 0.745 122 E HN 0.470 nan 8.360 nan 0.000 0.477 123 N N 0.314 119.035 118.700 0.035 0.000 2.396 123 N HA -0.063 4.676 4.740 -0.001 0.000 0.180 123 N C 1.506 177.014 175.510 -0.004 0.000 1.028 123 N CA 1.073 54.132 53.050 0.015 0.000 0.893 123 N CB 0.326 38.825 38.487 0.020 0.000 0.967 123 N HN 0.028 nan 8.380 nan 0.000 0.440 124 V N -0.165 119.746 119.914 -0.004 0.000 2.500 124 V HA -0.018 4.102 4.120 -0.001 0.000 0.243 124 V C 1.835 177.912 176.094 -0.028 0.000 1.039 124 V CA 1.080 63.365 62.300 -0.024 0.000 1.053 124 V CB 0.054 31.856 31.823 -0.035 0.000 0.695 124 V HN 0.335 nan 8.190 nan 0.000 0.463 125 V N -2.745 117.168 119.914 -0.001 0.000 3.605 125 V HA 0.711 4.830 4.120 -0.001 0.000 0.284 125 V C 0.576 176.680 176.094 0.017 0.000 1.386 125 V CA 0.330 62.637 62.300 0.012 0.000 1.053 125 V CB 0.132 31.993 31.823 0.063 0.000 0.857 125 V HN 0.289 nan 8.190 nan 0.000 0.436 126 A N 1.599 124.424 122.820 0.008 0.000 2.355 126 A HA 0.872 5.192 4.320 -0.001 0.000 0.324 126 A C -1.817 175.743 177.584 -0.039 0.000 1.117 126 A CA -1.610 50.425 52.037 -0.003 0.000 0.785 126 A CB 1.296 20.303 19.000 0.011 0.000 1.254 126 A HN 0.170 nan 8.150 nan 0.000 0.453 127 P HA 0.061 nan 4.420 nan 0.000 0.245 127 P C 0.176 177.408 177.300 -0.114 0.000 1.212 127 P CA 0.630 63.683 63.100 -0.079 0.000 0.774 127 P CB 0.331 31.987 31.700 -0.073 0.000 0.999 128 R N -0.796 119.621 120.500 -0.137 0.000 2.709 128 R HA 0.294 4.634 4.340 -0.001 0.000 0.270 128 R C -0.975 175.236 176.300 -0.148 0.000 1.038 128 R CA -0.701 55.281 56.100 -0.197 0.000 0.872 128 R CB 1.554 31.607 30.300 -0.412 0.000 1.259 128 R HN -0.247 nan 8.270 nan 0.000 0.473 129 K N 0.228 120.562 120.400 -0.111 0.000 2.202 129 K HA 0.185 4.505 4.320 -0.001 0.000 0.264 129 K C 0.747 177.328 176.600 -0.031 0.000 1.010 129 K CA -0.130 56.135 56.287 -0.038 0.000 0.940 129 K CB 0.954 33.459 32.500 0.008 0.000 0.983 129 K HN 0.493 nan 8.250 nan 0.000 0.475 130 T N 1.321 115.848 114.554 -0.045 0.000 2.708 130 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 130 T C 0.746 175.426 174.700 -0.033 0.000 1.037 130 T CA 1.129 63.149 62.100 -0.133 0.000 1.146 130 T CB -0.051 68.438 68.868 -0.632 0.000 0.865 130 T HN 0.303 nan 8.240 nan 0.000 0.435 131 L N 0.352 121.577 121.223 0.003 0.000 2.334 131 L HA 0.715 5.054 4.340 -0.001 0.000 0.275 131 L C 0.051 176.971 176.870 0.083 0.000 1.036 131 L CA -1.001 53.878 54.840 0.065 0.000 0.807 131 L CB 1.400 43.528 42.059 0.114 0.000 1.231 131 L HN 0.125 nan 8.230 nan 0.000 0.438 141 D N 2.099 122.512 120.400 0.022 0.000 2.264 141 D HA 0.288 4.928 4.640 -0.001 0.000 0.250 141 D C -2.356 173.951 176.300 0.012 0.000 1.113 141 D CA -1.084 52.931 54.000 0.025 0.000 0.871 141 D CB 0.829 41.644 40.800 0.026 0.000 1.167 141 D HN -0.032 nan 8.370 nan 0.000 0.447 142 P HA 0.086 nan 4.420 nan 0.000 0.266 142 P C -0.880 176.367 177.300 -0.088 0.000 1.195 142 P CA -0.188 62.860 63.100 -0.088 0.000 0.768 142 P CB 0.493 32.124 31.700 -0.115 0.000 0.838 143 K N 4.014 124.350 120.400 -0.108 0.000 2.484 143 K HA 0.331 4.651 4.320 -0.001 0.000 0.226 143 K C -2.496 174.076 176.600 -0.045 0.000 1.031 143 K CA -1.775 54.522 56.287 0.015 0.000 1.026 143 K CB 0.915 33.441 32.500 0.045 0.000 1.412 143 K HN 0.317 nan 8.250 nan 0.000 0.492 144 P HA -0.045 nan 4.420 nan 0.000 0.268 144 P C 1.082 178.452 177.300 0.117 0.000 1.205 144 P CA -0.221 62.843 63.100 -0.060 0.000 0.771 144 P CB 0.937 32.672 31.700 0.059 0.000 0.858 145 V N 2.765 122.738 119.914 0.098 0.000 2.287 145 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 145 V C 1.159 177.331 176.094 0.129 0.000 1.053 145 V CA 1.919 64.286 62.300 0.112 0.000 1.027 145 V CB -0.626 31.298 31.823 0.169 0.000 0.646 145 V HN 0.438 nan 8.190 nan 0.000 0.447 146 L N -0.881 120.427 121.223 0.142 0.000 2.493 146 L HA 0.615 4.955 4.340 -0.001 0.000 0.265 146 L C -1.310 175.624 176.870 0.107 0.000 0.954 146 L CA -0.072 54.836 54.840 0.114 0.000 0.844 146 L CB 1.878 43.965 42.059 0.046 0.000 1.302 146 L HN -0.006 nan 8.230 nan 0.000 0.405 147 L N 4.992 126.270 121.223 0.091 0.000 2.388 147 L HA 0.715 5.055 4.340 -0.001 0.000 0.264 147 L C -1.375 175.506 176.870 0.019 0.000 0.998 147 L CA -0.668 54.198 54.840 0.044 0.000 0.817 147 L CB 2.201 44.259 42.059 -0.001 0.000 1.338 147 L HN 0.448 nan 8.230 nan 0.000 0.414 148 L N 1.826 123.048 121.223 -0.001 0.000 2.388 148 L HA 0.607 4.947 4.340 -0.001 0.000 0.264 148 L C -0.716 176.133 176.870 -0.034 0.000 0.998 148 L CA -0.212 54.620 54.840 -0.014 0.000 0.817 148 L CB 2.084 44.132 42.059 -0.017 0.000 1.338 148 L HN 0.515 nan 8.230 nan 0.000 0.414 149 Q N 2.040 121.817 119.800 -0.039 0.000 2.275 149 Q HA 0.537 4.877 4.340 -0.001 0.000 0.266 149 Q C -1.780 174.177 176.000 -0.071 0.000 1.002 149 Q CA -0.455 55.308 55.803 -0.066 0.000 0.761 149 Q CB 1.710 30.410 28.738 -0.063 0.000 1.255 149 Q HN 0.610 nan 8.270 nan 0.000 0.446 150 L N 4.359 125.512 121.223 -0.118 0.000 2.278 150 L HA 0.393 4.732 4.340 -0.001 0.000 0.287 150 L C -0.480 176.234 176.870 -0.259 0.000 1.072 150 L CA -0.210 54.546 54.840 -0.139 0.000 0.819 150 L CB 0.584 42.555 42.059 -0.145 0.000 1.176 150 L HN 0.620 nan 8.230 nan 0.000 0.435 151 N N 5.375 123.988 118.700 -0.145 0.000 2.417 151 N HA 0.366 5.106 4.740 -0.001 0.000 0.274 151 N C -0.926 174.560 175.510 -0.039 0.000 0.987 151 N CA -0.387 52.555 53.050 -0.179 0.000 0.912 151 N CB 1.522 39.963 38.487 -0.077 0.000 1.177 151 N HN 0.330 nan 8.380 nan 0.000 0.490 152 F N 2.732 122.540 119.950 -0.236 0.000 2.410 152 F HA 0.434 4.961 4.527 -0.000 0.000 0.348 152 F C 1.070 176.750 175.800 -0.200 0.000 1.106 152 F CA -0.975 56.798 58.000 -0.378 0.000 1.163 152 F CB 0.667 39.154 39.000 -0.854 0.000 1.129 152 F HN 0.286 nan 8.300 nan 0.000 0.516 153 I N -0.981 119.662 120.570 0.121 0.000 3.042 153 I HA 0.684 4.854 4.170 -0.001 0.000 0.310 153 I C -0.323 175.870 176.117 0.126 0.000 1.117 153 I CA -1.447 59.902 61.300 0.082 0.000 1.003 153 I CB 1.308 39.341 38.000 0.055 0.000 1.228 153 I HN 0.448 nan 8.210 nan 0.000 0.443 154 K N 2.227 122.675 120.400 0.080 0.000 2.436 154 K HA 0.473 4.792 4.320 -0.001 0.000 0.282 154 K C 1.034 177.691 176.600 0.094 0.000 1.044 154 K CA 0.252 56.590 56.287 0.085 0.000 1.028 154 K CB -0.876 31.650 32.500 0.043 0.000 0.919 154 K HN 1.920 nan 8.250 nan 0.000 0.474 155 G N 0.676 109.542 108.800 0.110 0.000 2.166 155 G HA2 0.040 3.999 3.960 -0.001 0.000 0.260 155 G HA3 0.040 3.999 3.960 -0.001 0.000 0.260 155 G C 0.731 175.701 174.900 0.116 0.000 0.986 155 G CA 1.007 46.157 45.100 0.084 0.000 0.683 155 G HN 1.986 nan 8.290 nan 0.000 0.527 156 G N -1.790 107.123 108.800 0.188 0.000 2.682 156 G HA2 0.768 4.728 3.960 -0.001 0.000 0.303 156 G HA3 0.768 4.728 3.960 -0.001 0.000 0.303 156 G C -1.829 173.255 174.900 0.307 0.000 1.341 156 G CA -0.142 45.090 45.100 0.220 0.000 0.784 156 G HN 1.283 nan 8.290 nan 0.000 0.497 157 L N -0.506 120.896 121.223 0.300 0.000 2.482 157 L HA 0.778 5.117 4.340 -0.001 0.000 0.263 157 L C -1.473 175.575 176.870 0.296 0.000 0.957 157 L CA -0.587 54.442 54.840 0.316 0.000 0.836 157 L CB 2.020 44.260 42.059 0.301 0.000 1.324 157 L HN 0.505 nan 8.230 nan 0.000 0.406 158 I N 5.305 126.010 120.570 0.224 0.000 2.410 158 I HA 0.400 4.569 4.170 -0.001 0.000 0.286 158 I C -1.182 175.038 176.117 0.170 0.000 1.009 158 I CA -0.704 60.724 61.300 0.214 0.000 1.111 158 I CB 1.831 39.928 38.000 0.162 0.000 1.262 158 I HN 0.429 nan 8.210 nan 0.000 0.443 159 L N 6.919 128.267 121.223 0.209 0.000 2.272 159 L HA 0.578 4.918 4.340 -0.001 0.000 0.289 159 L C -0.344 176.587 176.870 0.102 0.000 1.032 159 L CA 0.514 55.430 54.840 0.126 0.000 0.810 159 L CB 1.419 43.556 42.059 0.131 0.000 1.205 159 L HN 0.495 nan 8.230 nan 0.000 0.422 160 T N 4.555 119.144 114.554 0.058 0.000 2.823 160 T HA 0.670 5.020 4.350 -0.001 0.000 0.279 160 T C -0.705 174.013 174.700 0.030 0.000 0.998 160 T CA -0.442 61.692 62.100 0.056 0.000 0.994 160 T CB 1.622 70.525 68.868 0.059 0.000 0.960 160 T HN 0.362 nan 8.240 nan 0.000 0.448 161 V N 3.646 123.581 119.914 0.036 0.000 2.495 161 V HA 0.524 4.644 4.120 -0.001 0.000 0.298 161 V C -0.457 175.657 176.094 0.033 0.000 1.031 161 V CA -0.989 61.328 62.300 0.028 0.000 0.871 161 V CB 1.875 33.717 31.823 0.031 0.000 0.988 161 V HN 0.762 nan 8.190 nan 0.000 0.432 162 N N 2.173 120.906 118.700 0.055 0.000 2.342 162 N HA 0.769 5.509 4.740 -0.001 0.000 0.293 162 N C -0.152 175.462 175.510 0.174 0.000 1.026 162 N CA -0.123 53.001 53.050 0.123 0.000 0.857 162 N CB 2.138 40.698 38.487 0.120 0.000 1.256 162 N HN 0.960 nan 8.380 nan 0.000 0.484 163 G N 0.570 109.452 108.800 0.136 0.000 2.566 163 G HA2 0.239 4.199 3.960 -0.001 0.000 0.311 163 G HA3 0.239 4.199 3.960 -0.001 0.000 0.311 163 G C -1.007 173.779 174.900 -0.189 0.000 1.322 163 G CA -0.413 44.702 45.100 0.026 0.000 0.969 163 G HN 0.294 nan 8.290 nan 0.000 0.490 164 Q N 0.949 120.521 119.800 -0.380 0.000 2.255 164 Q HA -0.012 4.328 4.340 -0.001 0.000 0.280 164 Q C 0.849 176.667 176.000 -0.303 0.000 1.068 164 Q CA 0.283 55.652 55.803 -0.724 0.000 0.911 164 Q CB 0.295 28.762 28.738 -0.451 0.000 1.157 164 Q HN 0.890 nan 8.270 nan 0.000 0.380 165 H N 2.198 121.058 119.070 -0.350 0.000 2.495 165 H HA 0.002 4.557 4.556 -0.001 0.000 0.287 165 H C 1.482 176.736 175.328 -0.124 0.000 1.033 165 H CA 0.801 56.744 56.048 -0.175 0.000 1.307 165 H CB 0.568 30.263 29.762 -0.113 0.000 1.401 165 H HN 0.833 nan 8.280 nan 0.000 0.555 166 G N 0.338 109.150 108.800 0.019 0.000 2.432 166 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.219 166 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.219 166 G C 0.700 175.592 174.900 -0.013 0.000 1.135 166 G CA 0.509 45.606 45.100 -0.004 0.000 0.767 166 G HN 0.485 nan 8.290 nan 0.000 0.550 172 G N 1.109 109.827 108.800 -0.137 0.000 2.408 172 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 172 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 172 G C 1.287 176.096 174.900 -0.150 0.000 1.150 172 G CA 1.422 46.427 45.100 -0.159 0.000 0.776 172 G HN 0.531 nan 8.290 nan 0.000 0.542 173 Q N 0.080 119.775 119.800 -0.176 0.000 2.061 173 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 173 Q C 2.163 178.092 176.000 -0.118 0.000 0.984 173 Q CA 2.024 57.733 55.803 -0.157 0.000 0.846 173 Q CB -0.245 28.360 28.738 -0.223 0.000 0.902 173 Q HN 0.468 nan 8.270 nan 0.000 0.421 174 D N -0.556 119.770 120.400 -0.123 0.000 2.117 174 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 174 D C 1.729 178.014 176.300 -0.025 0.000 0.987 174 D CA 1.558 55.543 54.000 -0.026 0.000 0.829 174 D CB -0.223 40.562 40.800 -0.025 0.000 0.961 174 D HN 0.388 nan 8.370 nan 0.000 0.460 175 A N 0.324 123.107 122.820 -0.062 0.000 1.892 175 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 175 A C 2.480 179.981 177.584 -0.138 0.000 1.188 175 A CA 1.661 53.646 52.037 -0.086 0.000 0.631 175 A CB -0.970 17.979 19.000 -0.084 0.000 0.822 175 A HN 0.406 nan 8.150 nan 0.000 0.447 176 I N -0.341 120.152 120.570 -0.128 0.000 2.127 176 I HA -0.285 3.885 4.170 -0.001 0.000 0.241 176 I C 2.339 178.366 176.117 -0.150 0.000 1.075 176 I CA 1.621 62.835 61.300 -0.143 0.000 1.334 176 I CB -0.393 37.545 38.000 -0.104 0.000 1.040 176 I HN 0.325 nan 8.210 nan 0.000 0.405 177 I N 0.284 120.783 120.570 -0.118 0.000 2.208 177 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 177 I C 2.760 178.597 176.117 -0.467 0.000 1.097 177 I CA 1.365 62.599 61.300 -0.110 0.000 1.363 177 I CB -0.511 37.529 38.000 0.066 0.000 1.051 177 I HN 0.210 nan 8.210 nan 0.000 0.413 178 R N 1.323 121.417 120.500 -0.677 0.000 2.091 178 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 178 R C 2.285 178.265 176.300 -0.533 0.000 1.136 178 R CA 1.589 57.113 56.100 -0.961 0.000 0.959 178 R CB -0.162 29.855 30.300 -0.473 0.000 0.856 178 R HN 0.344 nan 8.270 nan 0.000 0.437 179 L N 0.238 121.276 121.223 -0.308 0.000 2.072 179 L HA -0.128 4.212 4.340 -0.001 0.000 0.205 179 L C 2.444 179.231 176.870 -0.138 0.000 1.079 179 L CA 0.417 55.151 54.840 -0.176 0.000 0.752 179 L CB -0.565 41.424 42.059 -0.118 0.000 0.906 179 L HN 0.266 nan 8.230 nan 0.000 0.436 180 L N -0.149 120.998 121.223 -0.127 0.000 2.043 180 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 180 L C 2.725 179.572 176.870 -0.038 0.000 1.075 180 L CA 2.105 56.928 54.840 -0.027 0.000 0.752 180 L CB -0.648 41.453 42.059 0.069 0.000 0.891 180 L HN 0.174 nan 8.230 nan 0.000 0.432 181 S N -1.260 114.266 115.700 -0.290 0.000 2.402 181 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 181 S C 2.065 176.480 174.600 -0.308 0.000 1.021 181 S CA 1.362 59.231 58.200 -0.551 0.000 0.974 181 S CB -0.205 62.288 63.200 -1.179 0.000 0.800 181 S HN 0.555 nan 8.310 nan 0.000 0.484 182 K N 0.737 120.993 120.400 -0.240 0.000 2.025 182 K HA 0.043 4.363 4.320 -0.001 0.000 0.207 182 K C 2.474 179.026 176.600 -0.079 0.000 1.049 182 K CA 1.079 57.285 56.287 -0.137 0.000 0.933 182 K CB -0.447 31.991 32.500 -0.103 0.000 0.714 182 K HN 0.406 nan 8.250 nan 0.000 0.438 183 A N 1.152 123.939 122.820 -0.056 0.000 1.892 183 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 183 A C 2.407 179.982 177.584 -0.015 0.000 1.188 183 A CA 1.896 53.919 52.037 -0.023 0.000 0.631 183 A CB -1.185 17.812 19.000 -0.005 0.000 0.822 183 A HN 0.474 nan 8.150 nan 0.000 0.447 184 C N -1.182 118.113 119.300 -0.008 0.000 2.419 184 C HA -0.015 4.444 4.460 -0.001 0.000 0.281 184 C C 2.561 177.546 174.990 -0.009 0.000 1.336 184 C CA 0.911 59.938 59.018 0.014 0.000 1.770 184 C CB -1.340 26.419 27.740 0.032 0.000 1.929 184 C HN 0.541 nan 8.230 nan 0.000 0.509 185 R N 0.451 120.926 120.500 -0.043 0.000 2.310 185 R HA 0.058 4.397 4.340 -0.001 0.000 0.202 185 R C 0.345 176.631 176.300 -0.023 0.000 0.933 185 R CA 0.047 56.124 56.100 -0.038 0.000 1.054 185 R CB -0.485 29.777 30.300 -0.063 0.000 0.985 185 R HN 0.610 nan 8.270 nan 0.000 0.489 186 N N 1.797 120.485 118.700 -0.020 0.000 2.696 186 N HA -0.191 4.548 4.740 -0.001 0.000 0.256 186 N C -1.363 174.134 175.510 -0.021 0.000 1.031 186 N CA 0.444 53.483 53.050 -0.017 0.000 0.730 186 N CB -0.318 38.163 38.487 -0.010 0.000 0.894 186 N HN 0.335 nan 8.380 nan 0.000 0.544 187 E N 0.139 120.323 120.200 -0.027 0.000 2.221 187 E HA 0.607 4.957 4.350 -0.001 0.000 0.268 187 E C 0.145 176.732 176.600 -0.021 0.000 0.933 187 E CA -0.302 56.083 56.400 -0.025 0.000 0.809 187 E CB 1.346 31.027 29.700 -0.031 0.000 1.190 187 E HN 0.399 nan 8.360 nan 0.000 0.406 188 S N 1.351 117.042 115.700 -0.016 0.000 2.584 188 S HA 0.462 4.932 4.470 -0.001 0.000 0.273 188 S C 0.144 174.747 174.600 0.005 0.000 1.311 188 S CA -0.638 57.555 58.200 -0.011 0.000 1.034 188 S CB 0.240 63.433 63.200 -0.011 0.000 0.939 188 S HN 0.265 nan 8.310 nan 0.000 0.513 194 I N 0.899 121.581 120.570 0.186 0.000 2.226 194 I HA -0.118 4.052 4.170 -0.001 0.000 0.245 194 I C 2.379 178.620 176.117 0.206 0.000 1.100 194 I CA 2.599 64.073 61.300 0.290 0.000 1.374 194 I CB -1.114 nan 38.000 nan 0.000 1.057 194 I HN 0.070 nan 8.210 nan 0.000 0.413 195 S N 0.051 115.825 115.700 0.123 0.000 2.368 195 S HA 0.254 4.723 4.470 -0.001 0.000 0.224 195 S C 1.645 176.297 174.600 0.088 0.000 1.029 195 S CA 0.906 59.161 58.200 0.092 0.000 0.988 195 S CB -0.562 62.674 63.200 0.060 0.000 0.838 195 S HN 1.145 nan 8.310 nan 0.000 0.462 199 L N 2.845 124.106 121.223 0.063 0.000 2.513 199 L HA 0.181 4.521 4.340 -0.001 0.000 0.272 199 L C 0.427 177.319 176.870 0.037 0.000 1.187 199 L CA 0.125 55.001 54.840 0.059 0.000 0.895 199 L CB 0.139 42.253 42.059 0.092 0.000 1.147 199 L HN 0.069 nan 8.230 nan 0.000 0.483 200 D N 3.155 123.555 120.400 -0.001 0.000 2.493 200 D HA -0.007 4.633 4.640 -0.001 0.000 0.240 200 D C 0.982 177.277 176.300 -0.008 0.000 1.142 200 D CA 0.569 54.559 54.000 -0.017 0.000 0.872 200 D CB 0.768 41.557 40.800 -0.018 0.000 1.173 200 D HN 0.576 nan 8.370 nan 0.000 0.467 201 R N 2.144 122.642 120.500 -0.003 0.000 2.112 201 R HA 0.015 4.355 4.340 -0.001 0.000 0.216 201 R C 1.816 178.116 176.300 -0.000 0.000 1.080 201 R CA 0.803 56.929 56.100 0.042 0.000 0.996 201 R CB 0.053 30.368 30.300 0.025 0.000 0.902 201 R HN 0.500 nan 8.270 nan 0.000 0.449 202 K N 0.332 120.723 120.400 -0.016 0.000 2.432 202 K HA 0.012 4.331 4.320 -0.001 0.000 0.196 202 K C 0.815 177.398 176.600 -0.028 0.000 1.038 202 K CA 1.524 57.801 56.287 -0.018 0.000 0.986 202 K CB 0.245 32.737 32.500 -0.013 0.000 0.782 202 K HN 0.104 nan 8.250 nan 0.000 0.485 203 T N -2.990 111.540 114.554 -0.040 0.000 3.040 203 T HA 0.128 4.478 4.350 -0.001 0.000 0.266 203 T C 1.486 176.137 174.700 -0.082 0.000 1.005 203 T CA -0.314 61.756 62.100 -0.050 0.000 0.906 203 T CB 0.574 69.419 68.868 -0.039 0.000 1.082 203 T HN 0.012 nan 8.240 nan 0.000 0.531 204 V N 1.492 121.336 119.914 -0.117 0.000 2.626 204 V HA 0.127 4.247 4.120 -0.001 0.000 0.252 204 V C 0.724 176.717 176.094 -0.169 0.000 1.067 204 V CA 1.010 63.186 62.300 -0.206 0.000 1.081 204 V CB -0.018 31.572 31.823 -0.388 0.000 0.686 204 V HN 0.496 nan 8.190 nan 0.000 0.468 205 V N 2.617 122.463 119.914 -0.114 0.000 2.311 205 V HA 0.366 4.485 4.120 -0.001 0.000 0.275 205 V C -2.275 173.776 176.094 -0.072 0.000 1.022 205 V CA -1.706 60.541 62.300 -0.089 0.000 0.830 205 V CB 0.912 32.693 31.823 -0.071 0.000 1.012 205 V HN 0.358 nan 8.190 nan 0.000 0.452 206 P HA 0.140 nan 4.420 nan 0.000 0.265 206 P C -0.240 177.027 177.300 -0.054 0.000 1.193 206 P CA 0.194 63.262 63.100 -0.054 0.000 0.765 206 P CB 0.506 32.177 31.700 -0.049 0.000 0.823 207 L N 2.675 123.872 121.223 -0.043 0.000 2.454 207 L HA 0.384 4.724 4.340 -0.001 0.000 0.256 207 L C 0.455 177.303 176.870 -0.036 0.000 1.136 207 L CA -0.880 53.933 54.840 -0.044 0.000 0.804 207 L CB 0.203 42.248 42.059 -0.024 0.000 1.181 207 L HN 0.168 nan 8.230 nan 0.000 0.469 208 L N 0.825 122.025 121.223 -0.039 0.000 2.295 208 L HA 0.325 4.665 4.340 -0.001 0.000 0.285 208 L C 1.285 178.186 176.870 0.052 0.000 1.035 208 L CA -0.292 54.545 54.840 -0.006 0.000 0.806 208 L CB 1.308 43.341 42.059 -0.043 0.000 1.214 208 L HN 0.893 nan 8.230 nan 0.000 0.426 209 E N 3.380 123.607 120.200 0.046 0.000 2.059 209 E HA -0.298 4.052 4.350 -0.001 0.000 0.237 209 E C 0.784 177.421 176.600 0.062 0.000 1.023 209 E CA 2.481 58.908 56.400 0.046 0.000 0.918 209 E CB -0.610 nan 29.700 nan 0.000 0.824 209 E HN 0.861 nan 8.360 nan 0.000 0.534 210 N N -0.395 118.347 118.700 0.071 0.000 2.806 210 N HA 0.255 4.995 4.740 -0.001 0.000 0.315 210 N C -1.133 174.422 175.510 0.075 0.000 1.738 210 N CA -0.319 52.765 53.050 0.058 0.000 0.993 210 N CB 0.500 39.001 38.487 0.025 0.000 1.324 210 N HN 0.458 nan 8.380 nan 0.000 0.493 211 Y N 2.263 122.560 120.300 -0.004 0.000 2.632 211 Y HA 0.089 4.638 4.550 -0.001 0.000 0.329 211 Y C 0.167 176.064 175.900 -0.005 0.000 1.174 211 Y CA 0.062 58.160 58.100 -0.004 0.000 1.469 211 Y CB 0.039 38.497 38.460 -0.004 0.000 1.242 211 Y HN 0.113 nan 8.280 nan 0.000 0.540 212 K N 6.118 126.099 120.400 -0.699 0.000 2.235 212 K HA 0.791 5.110 4.320 -0.001 0.000 0.266 212 K C -0.366 175.595 176.600 -1.065 0.000 0.980 212 K CA -0.251 55.647 56.287 -0.649 0.000 0.849 212 K CB 0.304 nan 32.500 nan 0.000 1.098 212 K HN 1.274 nan 8.250 nan 0.000 0.445 213 V N 1.742 121.236 119.914 -0.701 0.000 2.583 213 V HA 0.434 4.553 4.120 -0.001 0.000 0.302 213 V C 0.831 176.796 176.094 -0.216 0.000 1.033 213 V CA 1.313 63.386 62.300 -0.379 0.000 1.194 213 V CB -0.211 31.544 31.823 -0.113 0.000 0.879 213 V HN 1.166 nan 8.190 nan 0.000 0.482 214 G N 4.157 112.944 108.800 -0.021 0.000 3.222 214 G HA2 0.712 4.672 3.960 -0.001 0.000 0.263 214 G HA3 0.712 4.672 3.960 -0.001 0.000 0.263 214 G C -1.746 173.194 174.900 0.067 0.000 1.312 214 G CA 0.102 45.217 45.100 0.025 0.000 0.934 214 G HN 0.501 nan 8.290 nan 0.000 0.577 215 P HA -0.003 nan 4.420 nan 0.000 0.228 215 P C 0.798 178.127 177.300 0.048 0.000 1.151 215 P CA 0.840 63.954 63.100 0.023 0.000 0.770 215 P CB 0.314 32.026 31.700 0.020 0.000 0.786 216 E N -0.255 120.004 120.200 0.097 0.000 2.209 216 E HA -0.087 4.262 4.350 -0.001 0.000 0.196 216 E C 1.566 178.213 176.600 0.078 0.000 0.993 216 E CA 0.740 57.192 56.400 0.086 0.000 0.819 216 E CB -0.510 29.229 29.700 0.065 0.000 0.745 216 E HN 0.203 nan 8.360 nan 0.000 0.477 217 L N 1.209 122.474 121.223 0.070 0.000 2.653 217 L HA 0.122 4.462 4.340 -0.001 0.000 0.231 217 L C -0.321 176.519 176.870 -0.050 0.000 1.153 217 L CA 0.241 55.102 54.840 0.036 0.000 0.933 217 L CB -0.543 41.552 42.059 0.059 0.000 1.175 217 L HN 0.025 nan 8.230 nan 0.000 0.473 218 D N 0.077 120.416 120.400 -0.101 0.000 2.488 218 D HA 0.037 4.676 4.640 -0.001 0.000 0.238 218 D C 0.815 176.860 176.300 -0.426 0.000 1.138 218 D CA 0.546 54.346 54.000 -0.333 0.000 0.873 218 D CB 0.326 40.875 40.800 -0.418 0.000 1.183 218 D HN 0.287 nan 8.370 nan 0.000 0.458 219 H N -0.056 118.834 119.070 -0.301 0.000 3.415 219 H HA -0.192 4.363 4.556 -0.001 0.000 0.213 219 H C 0.603 175.666 175.328 -0.442 0.000 1.091 219 H CA 1.098 56.844 56.048 -0.503 0.000 1.182 219 H CB -1.162 27.942 29.762 -1.096 0.000 1.160 219 H HN 0.462 nan 8.280 nan 0.000 0.319 220 Q N -0.075 119.626 119.800 -0.165 0.000 2.164 220 Q HA 0.362 4.702 4.340 -0.001 0.000 0.226 220 Q C -0.098 175.881 176.000 -0.035 0.000 0.813 220 Q CA 0.128 55.893 55.803 -0.063 0.000 0.978 220 Q CB 1.622 30.365 28.738 0.009 0.000 1.149 220 Q HN 0.426 nan 8.270 nan 0.000 0.489 221 I N 1.218 121.756 120.570 -0.054 0.000 2.389 221 I HA 0.441 4.610 4.170 -0.001 0.000 0.288 221 I C -0.418 175.677 176.117 -0.037 0.000 0.999 221 I CA -0.918 60.361 61.300 -0.035 0.000 1.129 221 I CB 1.712 39.693 38.000 -0.033 0.000 1.288 221 I HN -0.058 nan 8.210 nan 0.000 0.444 222 A N 5.313 128.119 122.820 -0.024 0.000 2.340 222 A HA 0.927 5.246 4.320 -0.001 0.000 0.268 222 A C 0.123 177.696 177.584 -0.018 0.000 1.100 222 A CA 0.043 52.069 52.037 -0.020 0.000 0.803 222 A CB 0.838 19.831 19.000 -0.012 0.000 1.043 222 A HN 0.833 nan 8.150 nan 0.000 0.488 232 P HA 0.525 nan 4.420 nan 0.000 0.264 232 P C 0.251 177.554 177.300 0.006 0.000 1.183 232 P CA 0.581 63.688 63.100 0.011 0.000 0.763 232 P CB 0.140 31.845 31.700 0.009 0.000 0.807 233 A N 5.271 128.094 122.820 0.005 0.000 2.565 233 A HA 0.149 4.469 4.320 -0.001 0.000 0.237 233 A C -0.662 176.916 177.584 -0.010 0.000 1.053 233 A CA -0.646 51.388 52.037 -0.005 0.000 0.755 233 A CB -0.498 18.497 19.000 -0.008 0.000 0.980 233 A HN 0.579 nan 8.150 nan 0.000 0.506 234 P HA 0.267 nan 4.420 nan 0.000 0.245 234 P C -0.027 177.260 177.300 -0.022 0.000 1.212 234 P CA 1.315 64.405 63.100 -0.017 0.000 0.774 234 P CB 0.096 31.785 31.700 -0.018 0.000 0.999 235 A N -0.589 122.215 122.820 -0.028 0.000 2.582 235 A HA 0.376 4.695 4.320 -0.001 0.000 0.297 235 A C -0.756 176.805 177.584 -0.039 0.000 1.059 235 A CA -0.846 51.172 52.037 -0.033 0.000 0.705 235 A CB 0.986 19.962 19.000 -0.040 0.000 1.279 235 A HN -0.154 nan 8.150 nan 0.000 0.404 236 K N 0.539 120.919 120.400 -0.033 0.000 2.436 236 K HA 0.463 4.783 4.320 -0.001 0.000 0.275 236 K C 0.343 176.908 176.600 -0.058 0.000 0.999 236 K CA 0.784 57.049 56.287 -0.036 0.000 0.980 236 K CB 0.983 33.470 32.500 -0.023 0.000 0.919 236 K HN 0.993 nan 8.250 nan 0.000 0.484 237 A N 1.413 124.188 122.820 -0.076 0.000 2.504 237 A HA 0.753 5.072 4.320 -0.001 0.000 0.285 237 A C -0.561 176.952 177.584 -0.117 0.000 1.261 237 A CA -0.538 51.427 52.037 -0.120 0.000 0.741 237 A CB 1.749 20.635 19.000 -0.190 0.000 1.327 237 A HN 0.739 nan 8.150 nan 0.000 0.441 238 T N -4.032 110.425 114.554 -0.162 0.000 2.731 238 T HA 0.661 5.011 4.350 -0.001 0.000 0.300 238 T C -1.430 173.141 174.700 -0.214 0.000 1.283 238 T CA -0.554 61.483 62.100 -0.104 0.000 1.005 238 T CB 0.737 69.609 68.868 0.007 0.000 1.420 238 T HN 0.731 nan 8.240 nan 0.000 0.503 239 W N 0.165 121.442 121.300 -0.037 0.000 2.639 239 W HA 0.793 5.453 4.660 -0.001 0.000 0.347 239 W C -0.114 176.391 176.519 -0.024 0.000 1.067 239 W CA -0.521 56.801 57.345 -0.039 0.000 1.218 239 W CB 2.209 31.586 29.460 -0.138 0.000 1.393 239 W HN 1.096 nan 8.180 nan 0.000 0.557 240 A N 2.072 125.090 122.820 0.329 0.000 2.574 240 A HA 0.728 5.048 4.320 -0.001 0.000 0.297 240 A C -1.815 175.879 177.584 0.183 0.000 1.062 240 A CA -0.789 51.307 52.037 0.098 0.000 0.686 240 A CB 0.674 19.752 19.000 0.130 0.000 1.285 240 A HN 0.347 nan 8.150 nan 0.000 0.403 241 F N 0.576 120.509 119.950 -0.030 0.000 2.399 241 F HA 0.677 5.204 4.527 -0.001 0.000 0.342 241 F C -0.197 175.492 175.800 -0.185 0.000 1.106 241 F CA -0.519 57.499 58.000 0.030 0.000 1.196 241 F CB 0.561 39.559 39.000 -0.004 0.000 1.163 241 F HN 0.373 nan 8.300 nan 0.000 0.547 242 F N 0.615 120.813 119.950 0.414 0.000 2.556 242 F HA 0.475 5.002 4.527 -0.001 0.000 0.314 242 F C -0.138 175.675 175.800 0.022 0.000 1.106 242 F CA -0.815 57.312 58.000 0.212 0.000 0.911 242 F CB 2.168 41.394 39.000 0.377 0.000 1.190 242 F HN 0.373 nan 8.300 nan 0.000 0.448 243 S N 1.974 117.642 115.700 -0.053 0.000 2.532 243 S HA 0.836 5.306 4.470 -0.001 0.000 0.301 243 S C -1.281 173.080 174.600 -0.397 0.000 1.083 243 S CA -0.591 57.566 58.200 -0.071 0.000 1.025 243 S CB 1.303 64.507 63.200 0.007 0.000 1.056 243 S HN 0.374 nan 8.310 nan 0.000 0.494 244 F N 1.292 121.284 119.950 0.070 0.000 2.539 244 F HA 0.405 4.932 4.527 -0.001 0.000 0.328 244 F C 0.927 176.733 175.800 0.009 0.000 1.148 244 F CA -0.674 57.332 58.000 0.010 0.000 0.940 244 F CB 2.078 41.045 39.000 -0.056 0.000 1.194 244 F HN 0.811 nan 8.300 nan 0.000 0.438 245 T N 0.509 115.132 114.554 0.116 0.000 2.900 245 T HA 0.152 4.501 4.350 -0.001 0.000 0.307 245 T C -1.892 172.845 174.700 0.062 0.000 1.065 245 T CA -1.418 60.721 62.100 0.065 0.000 1.105 245 T CB 1.129 70.013 68.868 0.027 0.000 0.979 245 T HN 0.269 nan 8.240 nan 0.000 0.544 246 P HA -0.200 nan 4.420 nan 0.000 0.217 246 P C 1.516 178.810 177.300 -0.009 0.000 1.158 246 P CA 1.530 64.635 63.100 0.009 0.000 0.887 246 P CB 0.054 31.751 31.700 -0.005 0.000 0.792 247 K N -0.614 119.786 120.400 -0.001 0.000 2.025 247 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 247 K C 2.048 178.655 176.600 0.011 0.000 1.049 247 K CA 1.562 57.848 56.287 -0.002 0.000 0.933 247 K CB -0.702 31.798 32.500 -0.001 0.000 0.714 247 K HN -0.038 nan 8.250 nan 0.000 0.438 248 A N 1.396 124.244 122.820 0.046 0.000 1.908 248 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 248 A C 2.141 179.709 177.584 -0.027 0.000 1.181 248 A CA 1.546 53.657 52.037 0.123 0.000 0.627 248 A CB -0.714 18.408 19.000 0.204 0.000 0.818 248 A HN 0.349 nan 8.150 nan 0.000 0.445 249 L N -0.946 120.225 121.223 -0.087 0.000 2.046 249 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 249 L C 2.891 179.629 176.870 -0.219 0.000 1.077 249 L CA 1.480 56.173 54.840 -0.245 0.000 0.747 249 L CB -0.472 41.413 42.059 -0.289 0.000 0.896 249 L HN 0.462 nan 8.230 nan 0.000 0.432 250 S N -0.360 115.263 115.700 -0.130 0.000 2.368 250 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 250 S C 1.865 176.402 174.600 -0.105 0.000 1.030 250 S CA 1.415 59.554 58.200 -0.102 0.000 0.999 250 S CB -0.094 63.071 63.200 -0.059 0.000 0.844 250 S HN 0.445 nan 8.310 nan 0.000 0.459 251 E N 0.600 120.747 120.200 -0.087 0.000 2.077 251 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 251 E C 2.141 178.621 176.600 -0.199 0.000 0.989 251 E CA 1.224 57.582 56.400 -0.071 0.000 0.800 251 E CB -0.266 29.475 29.700 0.069 0.000 0.746 251 E HN 0.477 nan 8.360 nan 0.000 0.452 252 L N 1.044 122.038 121.223 -0.381 0.000 2.017 252 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 252 L C 2.684 179.379 176.870 -0.292 0.000 1.073 252 L CA 1.224 55.758 54.840 -0.510 0.000 0.745 252 L CB -0.394 41.248 42.059 -0.694 0.000 0.894 252 L HN 0.055 nan 8.230 nan 0.000 0.432 253 K N 0.155 120.417 120.400 -0.229 0.000 2.063 253 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 253 K C 1.796 178.335 176.600 -0.101 0.000 1.048 253 K CA 2.109 58.308 56.287 -0.147 0.000 0.928 253 K CB -0.091 32.333 32.500 -0.126 0.000 0.713 253 K HN 0.205 nan 8.250 nan 0.000 0.442 254 D N -0.058 120.284 120.400 -0.096 0.000 2.097 254 D HA -0.132 4.508 4.640 -0.001 0.000 0.195 254 D C 1.669 177.933 176.300 -0.060 0.000 0.989 254 D CA 1.619 55.581 54.000 -0.063 0.000 0.827 254 D CB -0.067 40.703 40.800 -0.050 0.000 0.966 254 D HN 0.285 nan 8.370 nan 0.000 0.456 255 A N 0.466 123.235 122.820 -0.084 0.000 1.908 255 A HA 0.014 4.334 4.320 -0.001 0.000 0.218 255 A C 2.388 179.935 177.584 -0.062 0.000 1.181 255 A CA 2.364 54.359 52.037 -0.071 0.000 0.627 255 A CB -1.109 17.832 19.000 -0.098 0.000 0.818 255 A HN 0.344 nan 8.150 nan 0.000 0.445 256 A N -0.972 121.799 122.820 -0.081 0.000 1.877 256 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 256 A C 2.322 179.883 177.584 -0.039 0.000 1.186 256 A CA 2.326 54.327 52.037 -0.060 0.000 0.620 256 A CB -1.372 17.585 19.000 -0.072 0.000 0.822 256 A HN 0.429 nan 8.150 nan 0.000 0.443 257 T N 0.072 114.607 114.554 -0.032 0.000 2.720 257 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 257 T C 1.860 176.554 174.700 -0.011 0.000 1.037 257 T CA 1.721 63.815 62.100 -0.011 0.000 1.144 257 T CB -0.235 68.632 68.868 -0.003 0.000 0.864 257 T HN 0.505 nan 8.240 nan 0.000 0.444 258 K N 0.823 121.213 120.400 -0.017 0.000 2.280 258 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 258 K C 1.738 178.331 176.600 -0.011 0.000 1.047 258 K CA 1.414 57.693 56.287 -0.012 0.000 0.942 258 K CB -0.058 32.434 32.500 -0.013 0.000 0.739 258 K HN 0.493 nan 8.250 nan 0.000 0.457 259 T N -1.813 112.732 114.554 -0.016 0.000 3.182 259 T HA 0.298 4.648 4.350 -0.001 0.000 0.277 259 T C 0.359 175.048 174.700 -0.019 0.000 1.013 259 T CA -0.459 61.631 62.100 -0.016 0.000 0.900 259 T CB -0.059 68.798 68.868 -0.017 0.000 1.098 259 T HN -0.106 nan 8.240 nan 0.000 0.543 260 L N 3.324 124.536 121.223 -0.018 0.000 2.426 260 L HA 0.304 4.643 4.340 -0.001 0.000 0.271 260 L C 0.377 177.237 176.870 -0.016 0.000 1.169 260 L CA -0.802 54.026 54.840 -0.021 0.000 0.836 260 L CB 0.436 42.484 42.059 -0.018 0.000 1.112 260 L HN 0.409 nan 8.230 nan 0.000 0.465 261 D N 2.361 122.750 120.400 -0.019 0.000 2.382 261 D HA 0.024 4.664 4.640 -0.001 0.000 0.240 261 D C 0.922 177.216 176.300 -0.010 0.000 1.146 261 D CA -0.068 53.924 54.000 -0.013 0.000 0.897 261 D CB 1.177 41.969 40.800 -0.013 0.000 1.197 261 D HN 0.608 nan 8.370 nan 0.000 0.432 262 A N 1.868 124.685 122.820 -0.005 0.000 2.042 262 A HA -0.268 4.051 4.320 -0.001 0.000 0.222 262 A C 2.165 179.748 177.584 -0.001 0.000 1.167 262 A CA 2.376 54.413 52.037 -0.001 0.000 0.649 262 A CB -0.804 18.196 19.000 0.001 0.000 0.809 262 A HN 0.678 nan 8.150 nan 0.000 0.457 263 S N -0.540 115.156 115.700 -0.006 0.000 2.481 263 S HA 0.044 4.514 4.470 -0.001 0.000 0.231 263 S C 0.721 175.309 174.600 -0.019 0.000 0.996 263 S CA 0.666 58.861 58.200 -0.009 0.000 0.942 263 S CB -0.387 62.808 63.200 -0.009 0.000 0.768 263 S HN 0.418 nan 8.310 nan 0.000 0.520 264 S N 1.278 116.961 115.700 -0.028 0.000 2.422 264 S HA 0.364 4.834 4.470 -0.001 0.000 0.308 264 S C 0.528 175.100 174.600 -0.048 0.000 1.097 264 S CA -0.810 57.354 58.200 -0.060 0.000 1.099 264 S CB 1.804 64.959 63.200 -0.074 0.000 0.976 264 S HN 0.353 nan 8.310 nan 0.000 0.471 265 K N 3.025 123.392 120.400 -0.054 0.000 1.985 265 K HA 0.021 4.341 4.320 -0.001 0.000 0.210 265 K C 0.260 176.939 176.600 0.132 0.000 1.047 265 K CA 1.466 57.785 56.287 0.054 0.000 0.932 265 K CB -0.604 31.981 32.500 0.141 0.000 0.716 265 K HN 0.761 nan 8.250 nan 0.000 0.439 266 F N -2.189 117.758 119.950 -0.006 0.000 2.711 266 F HA 0.647 5.174 4.527 -0.001 0.000 0.313 266 F C -0.797 174.994 175.800 -0.015 0.000 1.141 266 F CA -1.362 56.630 58.000 -0.012 0.000 0.941 266 F CB 1.360 40.354 39.000 -0.010 0.000 1.349 266 F HN 0.013 nan 8.300 nan 0.000 0.464 267 V N -0.517 119.485 119.914 0.146 0.000 3.001 267 V HA 0.902 5.022 4.120 -0.001 0.000 0.314 267 V C -0.255 175.997 176.094 0.264 0.000 1.099 267 V CA -0.340 62.005 62.300 0.074 0.000 0.989 267 V CB 0.937 32.742 31.823 -0.031 0.000 1.040 267 V HN 1.322 nan 8.190 nan 0.000 0.434 268 S N 0.712 116.526 115.700 0.190 0.000 2.730 268 S HA 0.381 4.851 4.470 -0.001 0.000 0.284 268 S C 0.991 175.596 174.600 0.008 0.000 1.153 268 S CA 0.261 58.540 58.200 0.132 0.000 0.995 268 S CB 1.135 64.430 63.200 0.158 0.000 1.058 268 S HN 0.896 nan 8.310 nan 0.000 0.552 269 T N 1.006 115.533 114.554 -0.044 0.000 2.720 269 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 269 T C 1.398 175.949 174.700 -0.248 0.000 1.037 269 T CA 1.803 63.794 62.100 -0.182 0.000 1.144 269 T CB -0.661 68.077 68.868 -0.216 0.000 0.864 269 T HN 0.770 nan 8.240 nan 0.000 0.444 270 D N 0.823 121.170 120.400 -0.089 0.000 2.117 270 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 270 D C 1.622 177.969 176.300 0.079 0.000 0.987 270 D CA 1.055 55.087 54.000 0.053 0.000 0.829 270 D CB -0.093 40.868 40.800 0.268 0.000 0.961 270 D HN 0.256 nan 8.370 nan 0.000 0.460 271 D N 0.513 120.932 120.400 0.030 0.000 2.104 271 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 271 D C 1.999 178.269 176.300 -0.050 0.000 0.994 271 D CA 1.419 55.408 54.000 -0.018 0.000 0.830 271 D CB -0.494 40.285 40.800 -0.035 0.000 0.959 271 D HN 0.252 nan 8.370 nan 0.000 0.452 272 A N 0.589 123.360 122.820 -0.082 0.000 1.902 272 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 272 A C 2.166 179.680 177.584 -0.116 0.000 1.181 272 A CA 1.040 53.009 52.037 -0.113 0.000 0.623 272 A CB -0.667 18.234 19.000 -0.165 0.000 0.818 272 A HN 0.238 nan 8.150 nan 0.000 0.443 273 L N -0.110 120.991 121.223 -0.203 0.000 2.056 273 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 273 L C 2.483 179.424 176.870 0.118 0.000 1.078 273 L CA 2.483 57.182 54.840 -0.234 0.000 0.749 273 L CB -0.715 40.932 42.059 -0.686 0.000 0.901 273 L HN 0.281 nan 8.230 nan 0.000 0.433 274 S N 0.102 115.953 115.700 0.252 0.000 2.365 274 S HA -0.223 4.247 4.470 -0.001 0.000 0.225 274 S C 2.102 176.780 174.600 0.130 0.000 1.039 274 S CA 1.315 59.700 58.200 0.309 0.000 1.033 274 S CB -0.739 62.554 63.200 0.155 0.000 0.887 274 S HN 0.685 nan 8.310 nan 0.000 0.447 275 A N 0.871 123.712 122.820 0.034 0.000 1.902 275 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 275 A C 1.918 179.612 177.584 0.182 0.000 1.181 275 A CA 1.434 53.506 52.037 0.058 0.000 0.623 275 A CB -0.851 18.149 19.000 -0.001 0.000 0.818 275 A HN 0.487 nan 8.150 nan 0.000 0.443 276 F N 0.634 120.603 119.950 0.033 0.000 2.171 276 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 276 F C 1.891 177.840 175.800 0.249 0.000 1.090 276 F CA 1.418 59.460 58.000 0.070 0.000 1.293 276 F CB -0.236 38.730 39.000 -0.057 0.000 1.013 276 F HN 0.180 nan 8.300 nan 0.000 0.486 277 I N -1.569 119.157 120.570 0.259 0.000 2.315 277 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 277 I C 2.174 178.429 176.117 0.230 0.000 1.117 277 I CA 0.950 62.418 61.300 0.280 0.000 1.404 277 I CB -0.650 37.610 38.000 0.434 0.000 1.071 277 I HN 0.311 nan 8.210 nan 0.000 0.419 278 W N 2.031 123.393 121.300 0.104 0.000 2.355 278 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 278 W C 2.596 179.100 176.519 -0.024 0.000 1.206 278 W CA 1.400 58.800 57.345 0.093 0.000 1.284 278 W CB -0.706 28.807 29.460 0.088 0.000 1.145 278 W HN 0.175 nan 8.180 nan 0.000 0.502 279 Q N -0.562 119.255 119.800 0.029 0.000 2.061 279 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 279 Q C 2.281 178.199 176.000 -0.137 0.000 0.984 279 Q CA 2.331 58.062 55.803 -0.121 0.000 0.846 279 Q CB -0.759 27.932 28.738 -0.078 0.000 0.902 279 Q HN 0.143 nan 8.270 nan 0.000 0.421 280 S N 0.325 115.896 115.700 -0.214 0.000 2.356 280 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 280 S C 2.122 176.577 174.600 -0.242 0.000 1.032 280 S CA 1.599 59.644 58.200 -0.258 0.000 1.005 280 S CB -0.363 62.622 63.200 -0.358 0.000 0.867 280 S HN 0.406 nan 8.310 nan 0.000 0.449 281 T N 2.046 116.477 114.554 -0.205 0.000 2.746 281 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 281 T C 2.169 176.820 174.700 -0.082 0.000 1.039 281 T CA 1.450 63.453 62.100 -0.163 0.000 1.142 281 T CB -0.388 68.438 68.868 -0.070 0.000 0.866 281 T HN 0.315 nan 8.240 nan 0.000 0.444 282 S N 0.896 116.573 115.700 -0.038 0.000 2.356 282 S HA -0.115 4.355 4.470 -0.001 0.000 0.223 282 S C 2.063 176.615 174.600 -0.081 0.000 1.032 282 S CA 1.195 59.359 58.200 -0.059 0.000 1.005 282 S CB -0.289 62.830 63.200 -0.135 0.000 0.867 282 S HN 0.459 nan 8.310 nan 0.000 0.449 283 R N 1.200 121.644 120.500 -0.094 0.000 2.115 283 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 283 R C 2.334 178.591 176.300 -0.072 0.000 1.133 283 R CA 2.275 58.329 56.100 -0.076 0.000 0.935 283 R CB -0.744 29.517 30.300 -0.065 0.000 0.853 283 R HN 0.430 nan 8.270 nan 0.000 0.433 284 V N -1.272 118.583 119.914 -0.099 0.000 2.490 284 V HA -0.124 3.995 4.120 -0.001 0.000 0.250 284 V C 2.104 178.152 176.094 -0.077 0.000 1.061 284 V CA 1.802 64.044 62.300 -0.096 0.000 1.064 284 V CB -0.705 31.033 31.823 -0.142 0.000 0.670 284 V HN 0.302 nan 8.190 nan 0.000 0.461 285 R N -0.023 120.433 120.500 -0.073 0.000 2.189 285 R HA 0.199 4.539 4.340 -0.001 0.000 0.223 285 R C 2.202 178.477 176.300 -0.041 0.000 1.092 285 R CA 1.205 57.273 56.100 -0.053 0.000 0.989 285 R CB -0.443 29.833 30.300 -0.040 0.000 0.876 285 R HN 0.487 nan 8.270 nan 0.000 0.457 286 L N 0.107 121.304 121.223 -0.043 0.000 2.450 286 L HA -0.112 4.228 4.340 -0.001 0.000 0.224 286 L C 2.278 179.130 176.870 -0.030 0.000 1.149 286 L CA 0.561 55.380 54.840 -0.035 0.000 0.816 286 L CB -0.349 41.688 42.059 -0.038 0.000 0.932 286 L HN 0.234 nan 8.230 nan 0.000 0.449 287 A N 0.915 123.715 122.820 -0.033 0.000 2.119 287 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 287 A C 2.208 179.777 177.584 -0.026 0.000 1.153 287 A CA 1.260 53.280 52.037 -0.028 0.000 0.692 287 A CB -0.230 18.751 19.000 -0.032 0.000 0.799 287 A HN 0.610 nan 8.150 nan 0.000 0.458 288 R N -2.129 118.355 120.500 -0.027 0.000 2.556 288 R HA 0.495 4.835 4.340 -0.001 0.000 0.276 288 R C -0.453 175.835 176.300 -0.020 0.000 0.931 288 R CA -0.228 55.858 56.100 -0.024 0.000 1.061 288 R CB -0.003 30.281 30.300 -0.027 0.000 1.432 288 R HN 0.285 nan 8.270 nan 0.000 0.547 289 L N 1.760 122.971 121.223 -0.020 0.000 2.354 289 L HA 0.455 4.794 4.340 -0.001 0.000 0.269 289 L C -0.831 176.031 176.870 -0.014 0.000 1.005 289 L CA -1.345 53.486 54.840 -0.015 0.000 0.819 289 L CB 2.000 44.052 42.059 -0.012 0.000 1.311 289 L HN -0.036 nan 8.230 nan 0.000 0.423 290 D N 1.064 121.458 120.400 -0.011 0.000 2.443 290 D HA 0.081 4.721 4.640 -0.001 0.000 0.239 290 D C 0.905 177.198 176.300 -0.013 0.000 1.136 290 D CA 0.342 54.336 54.000 -0.011 0.000 0.879 290 D CB 1.621 42.417 40.800 -0.007 0.000 1.195 290 D HN 0.680 nan 8.370 nan 0.000 0.443 291 A N 2.402 125.213 122.820 -0.016 0.000 1.915 291 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 291 A C 1.914 179.486 177.584 -0.019 0.000 1.198 291 A CA 2.557 54.581 52.037 -0.021 0.000 0.647 291 A CB -0.617 18.371 19.000 -0.021 0.000 0.825 291 A HN 0.575 nan 8.150 nan 0.000 0.456 292 S N -1.213 114.481 115.700 -0.011 0.000 2.603 292 S HA 0.105 4.574 4.470 -0.001 0.000 0.220 292 S C 0.536 175.138 174.600 0.004 0.000 0.967 292 S CA 0.494 58.691 58.200 -0.005 0.000 0.920 292 S CB -0.875 62.324 63.200 -0.003 0.000 0.773 292 S HN 0.384 nan 8.310 nan 0.000 0.529 293 T N 5.336 119.893 114.554 0.004 0.000 2.867 293 T HA 0.212 4.562 4.350 -0.001 0.000 0.297 293 T C -2.599 172.120 174.700 0.031 0.000 0.989 293 T CA -0.608 61.501 62.100 0.015 0.000 1.159 293 T CB 0.367 69.243 68.868 0.012 0.000 0.928 293 T HN 0.234 nan 8.240 nan 0.000 0.538 294 P HA 0.154 nan 4.420 nan 0.000 0.265 294 P C -0.287 177.075 177.300 0.104 0.000 1.193 294 P CA -0.040 63.104 63.100 0.072 0.000 0.765 294 P CB 0.468 32.209 31.700 0.068 0.000 0.823 295 T N 1.951 116.605 114.554 0.168 0.000 2.824 295 T HA 0.326 4.676 4.350 -0.001 0.000 0.282 295 T C -1.175 173.752 174.700 0.378 0.000 0.993 295 T CA -0.697 61.570 62.100 0.278 0.000 0.967 295 T CB 0.518 69.621 68.868 0.391 0.000 0.960 295 T HN 0.364 nan 8.240 nan 0.000 0.441 296 E N 4.383 124.729 120.200 0.244 0.000 2.176 296 E HA 0.439 4.789 4.350 -0.001 0.000 0.267 296 E C -1.484 175.090 176.600 -0.043 0.000 0.893 296 E CA -0.791 55.702 56.400 0.154 0.000 0.761 296 E CB 0.951 30.679 29.700 0.046 0.000 1.133 296 E HN 0.548 nan 8.360 nan 0.000 0.409 297 F N 4.568 124.247 119.950 -0.452 0.000 2.410 297 F HA 0.372 4.898 4.527 -0.000 0.000 0.349 297 F C -0.856 174.756 175.800 -0.314 0.000 1.117 297 F CA -0.509 57.028 58.000 -0.771 0.000 1.104 297 F CB 0.672 38.675 39.000 -1.662 0.000 1.122 297 F HN 0.465 nan 8.300 nan 0.000 0.483 298 C N 6.801 125.844 119.300 -0.429 0.000 2.319 298 C HA 0.575 5.035 4.460 -0.001 0.000 0.323 298 C C -0.169 174.612 174.990 -0.348 0.000 1.277 298 C CA -0.964 57.892 59.018 -0.271 0.000 1.517 298 C CB 0.731 28.373 27.740 -0.162 0.000 2.206 298 C HN 0.817 nan 8.230 nan 0.000 0.486 299 R N 2.172 122.578 120.500 -0.157 0.000 2.439 299 R HA 0.629 4.968 4.340 -0.001 0.000 0.310 299 R C -0.201 176.047 176.300 -0.087 0.000 0.955 299 R CA -0.116 55.958 56.100 -0.044 0.000 0.853 299 R CB 1.226 31.645 30.300 0.200 0.000 1.171 299 R HN 0.908 nan 8.270 nan 0.000 0.449 300 A N 3.459 126.241 122.820 -0.065 0.000 2.425 300 A HA 0.417 4.737 4.320 -0.001 0.000 0.249 300 A C -0.536 177.069 177.584 0.035 0.000 1.084 300 A CA -0.201 51.832 52.037 -0.007 0.000 0.781 300 A CB 0.829 19.865 19.000 0.060 0.000 1.019 300 A HN 0.458 nan 8.150 nan 0.000 0.490 301 V N 3.267 123.202 119.914 0.035 0.000 2.577 301 V HA 0.243 4.362 4.120 -0.001 0.000 0.303 301 V C -0.110 176.020 176.094 0.060 0.000 1.042 301 V CA -0.740 61.591 62.300 0.052 0.000 0.872 301 V CB 1.731 33.572 31.823 0.031 0.000 0.998 301 V HN 1.107 nan 8.190 nan 0.000 0.423 305 G N 2.986 111.797 108.800 0.018 0.000 2.545 305 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.217 305 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.217 305 G C -1.455 173.451 174.900 0.009 0.000 1.218 305 G CA 0.951 46.061 45.100 0.018 0.000 0.787 305 G HN 0.160 nan 8.290 nan 0.000 0.571 309 V N 0.769 120.643 119.914 -0.066 0.000 2.581 309 V HA 0.691 4.810 4.120 -0.001 0.000 0.303 309 V C 1.019 177.090 176.094 -0.038 0.000 1.041 309 V CA -0.699 61.539 62.300 -0.103 0.000 0.907 309 V CB 1.751 33.447 31.823 -0.211 0.000 0.994 309 V HN 0.403 nan 8.190 nan 0.000 0.442 310 S N 2.512 118.204 115.700 -0.014 0.000 2.558 310 S HA -0.030 4.440 4.470 -0.001 0.000 0.291 310 S C 1.541 176.180 174.600 0.065 0.000 1.306 310 S CA 0.253 58.473 58.200 0.032 0.000 1.056 310 S CB 0.644 63.873 63.200 0.049 0.000 0.836 310 S HN 1.169 nan 8.310 nan 0.000 0.504 311 S N 3.103 118.832 115.700 0.048 0.000 2.547 311 S HA -0.042 4.428 4.470 -0.001 0.000 0.235 311 S C 1.252 175.881 174.600 0.048 0.000 0.980 311 S CA 1.019 59.250 58.200 0.050 0.000 0.941 311 S CB -0.335 62.887 63.200 0.037 0.000 0.763 311 S HN 0.732 nan 8.310 nan 0.000 0.532 312 T N 0.733 115.316 114.554 0.048 0.000 3.086 312 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 312 T C -0.026 174.688 174.700 0.024 0.000 1.074 312 T CA -0.447 61.662 62.100 0.015 0.000 0.988 312 T CB -0.375 68.492 68.868 -0.001 0.000 0.988 312 T HN 0.558 nan 8.240 nan 0.000 0.530 313 Y N 5.001 125.270 120.300 -0.053 0.000 2.729 313 Y HA 0.106 4.656 4.550 -0.000 0.000 0.331 313 Y C -1.723 174.134 175.900 -0.071 0.000 1.208 313 Y CA -2.493 55.567 58.100 -0.067 0.000 1.521 313 Y CB 0.965 39.388 38.460 -0.063 0.000 1.233 313 Y HN 0.027 nan 8.280 nan 0.000 0.539 314 P HA 0.140 nan 4.420 nan 0.000 0.257 314 P C 0.567 177.522 177.300 -0.574 0.000 1.281 314 P CA 0.468 63.306 63.100 -0.438 0.000 0.826 314 P CB 0.323 31.918 31.700 -0.175 0.000 1.237 315 G N 0.481 108.627 108.800 -1.089 0.000 2.504 315 G HA2 0.339 4.298 3.960 -0.001 0.000 0.257 315 G HA3 0.339 4.298 3.960 -0.001 0.000 0.257 315 G C -0.911 173.862 174.900 -0.212 0.000 1.451 315 G CA -0.622 44.081 45.100 -0.661 0.000 1.059 315 G HN 0.233 nan 8.290 nan 0.000 0.550 316 L N 0.494 121.704 121.223 -0.022 0.000 2.313 316 L HA 0.535 4.874 4.340 -0.001 0.000 0.273 316 L C -1.317 175.634 176.870 0.134 0.000 1.028 316 L CA -0.745 54.129 54.840 0.057 0.000 0.871 316 L CB 0.923 43.025 42.059 0.073 0.000 1.242 316 L HN 0.257 nan 8.230 nan 0.000 0.434 317 L N 5.384 126.695 121.223 0.148 0.000 2.417 317 L HA 0.522 4.862 4.340 -0.001 0.000 0.259 317 L C -0.921 175.999 176.870 0.083 0.000 1.023 317 L CA 0.201 55.115 54.840 0.124 0.000 0.901 317 L CB 1.245 43.393 42.059 0.147 0.000 1.227 317 L HN 0.718 nan 8.230 nan 0.000 0.454 318 Q N 3.100 122.942 119.800 0.070 0.000 2.426 318 Q HA 0.457 4.796 4.340 -0.001 0.000 0.278 318 Q C -1.877 174.154 176.000 0.052 0.000 1.007 318 Q CA -0.574 55.270 55.803 0.068 0.000 0.850 318 Q CB 2.095 30.893 28.738 0.099 0.000 1.427 318 Q HN 0.604 nan 8.270 nan 0.000 0.391 322 Y N 0.306 120.347 120.300 -0.431 0.000 2.446 322 Y HA 0.737 5.286 4.550 -0.001 0.000 0.345 322 Y C -0.005 175.426 175.900 -0.783 0.000 0.984 322 Y CA -0.779 57.024 58.100 -0.495 0.000 1.058 322 Y CB 2.080 40.170 38.460 -0.617 0.000 1.220 322 Y HN 0.891 nan 8.280 nan 0.000 0.455 323 H N 0.699 119.793 119.070 0.039 0.000 3.108 323 H HA 0.342 4.898 4.556 -0.001 0.000 0.329 323 H C -1.579 173.894 175.328 0.242 0.000 0.978 323 H CA -0.996 55.131 56.048 0.132 0.000 1.413 323 H CB 1.086 30.911 29.762 0.105 0.000 1.670 323 H HN 0.514 nan 8.280 nan 0.000 0.512 324 D N 1.302 121.884 120.400 0.303 0.000 2.163 324 D HA 0.539 5.178 4.640 -0.001 0.000 0.248 324 D C 0.103 176.576 176.300 0.288 0.000 1.035 324 D CA -0.132 54.040 54.000 0.287 0.000 0.872 324 D CB 2.553 43.469 40.800 0.193 0.000 1.183 324 D HN 0.462 nan 8.370 nan 0.000 0.445 325 S N -0.106 115.745 115.700 0.252 0.000 2.930 325 S HA 0.567 5.037 4.470 -0.001 0.000 0.306 325 S C -1.359 173.284 174.600 0.071 0.000 1.238 325 S CA -0.427 57.837 58.200 0.106 0.000 1.000 325 S CB 0.841 64.029 63.200 -0.020 0.000 1.342 325 S HN 0.525 nan 8.310 nan 0.000 0.575 326 T N -0.825 113.723 114.554 -0.009 0.000 2.916 326 T HA 0.648 4.998 4.350 -0.001 0.000 0.292 326 T C 1.029 175.688 174.700 -0.068 0.000 1.064 326 T CA -0.232 61.862 62.100 -0.009 0.000 1.011 326 T CB 0.979 69.839 68.868 -0.013 0.000 1.152 326 T HN 0.378 nan 8.240 nan 0.000 0.510 327 V N 1.454 121.344 119.914 -0.040 0.000 2.295 327 V HA -0.092 4.028 4.120 -0.001 0.000 0.246 327 V C 3.136 179.166 176.094 -0.107 0.000 1.049 327 V CA 2.485 64.745 62.300 -0.068 0.000 1.024 327 V CB -1.510 30.298 31.823 -0.025 0.000 0.648 327 V HN 1.077 nan 8.190 nan 0.000 0.447 328 A N -0.522 122.251 122.820 -0.079 0.000 1.933 328 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 328 A C 2.298 179.819 177.584 -0.105 0.000 1.175 328 A CA 2.035 54.024 52.037 -0.079 0.000 0.628 328 A CB -0.479 18.490 19.000 -0.053 0.000 0.814 328 A HN 0.646 nan 8.150 nan 0.000 0.444 329 E N -0.419 119.710 120.200 -0.118 0.000 2.072 329 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 329 E C 1.816 178.294 176.600 -0.204 0.000 0.985 329 E CA 1.075 57.396 56.400 -0.131 0.000 0.801 329 E CB -0.111 29.523 29.700 -0.111 0.000 0.750 329 E HN 0.459 nan 8.360 nan 0.000 0.452 330 I N 1.571 121.950 120.570 -0.318 0.000 2.179 330 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 330 I C 2.631 178.551 176.117 -0.330 0.000 1.088 330 I CA 1.406 62.407 61.300 -0.498 0.000 1.357 330 I CB -1.716 35.710 38.000 -0.957 0.000 1.051 330 I HN 0.168 nan 8.210 nan 0.000 0.409 331 A N 0.938 123.613 122.820 -0.241 0.000 1.917 331 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 331 A C 2.021 179.543 177.584 -0.102 0.000 1.182 331 A CA 2.488 54.435 52.037 -0.151 0.000 0.633 331 A CB -1.086 17.849 19.000 -0.108 0.000 0.819 331 A HN 0.597 nan 8.150 nan 0.000 0.448 332 N N -0.520 118.120 118.700 -0.098 0.000 2.236 332 N HA 0.110 4.849 4.740 -0.001 0.000 0.196 332 N C 0.262 175.738 175.510 -0.057 0.000 1.114 332 N CA 0.332 53.345 53.050 -0.061 0.000 0.859 332 N CB 0.257 38.713 38.487 -0.052 0.000 0.982 332 N HN 0.818 nan 8.380 nan 0.000 0.493 333 E N 1.170 121.320 120.200 -0.083 0.000 2.314 333 E HA 0.342 4.691 4.350 -0.001 0.000 0.262 333 E C -2.635 173.935 176.600 -0.050 0.000 1.093 333 E CA -2.151 54.206 56.400 -0.071 0.000 0.908 333 E CB 0.393 30.033 29.700 -0.099 0.000 1.091 333 E HN -0.160 nan 8.360 nan 0.000 0.425 334 P HA -0.063 nan 4.420 nan 0.000 0.268 334 P C 0.298 177.582 177.300 -0.027 0.000 1.205 334 P CA -0.267 62.820 63.100 -0.023 0.000 0.771 334 P CB 0.461 32.147 31.700 -0.023 0.000 0.858 335 L N 3.822 125.039 121.223 -0.010 0.000 2.079 335 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 335 L C 2.180 179.031 176.870 -0.031 0.000 1.081 335 L CA 2.466 57.302 54.840 -0.007 0.000 0.752 335 L CB -1.465 40.593 42.059 -0.002 0.000 0.896 335 L HN 0.547 nan 8.230 nan 0.000 0.433 336 G N -1.340 107.439 108.800 -0.034 0.000 2.432 336 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 336 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 336 G C 1.592 176.466 174.900 -0.044 0.000 1.135 336 G CA 0.792 45.869 45.100 -0.039 0.000 0.767 336 G HN 0.625 nan 8.290 nan 0.000 0.550 337 A N 0.417 123.211 122.820 -0.044 0.000 1.873 337 A HA 0.012 4.332 4.320 -0.001 0.000 0.215 337 A C 2.559 180.108 177.584 -0.058 0.000 1.186 337 A CA 2.407 54.415 52.037 -0.049 0.000 0.616 337 A CB -0.927 18.041 19.000 -0.053 0.000 0.823 337 A HN 0.290 nan 8.150 nan 0.000 0.442 338 T N 0.555 115.064 114.554 -0.074 0.000 2.708 338 T HA -0.025 4.325 4.350 -0.001 0.000 0.266 338 T C 2.233 176.897 174.700 -0.059 0.000 1.037 338 T CA 1.632 63.685 62.100 -0.078 0.000 1.146 338 T CB -0.565 68.243 68.868 -0.100 0.000 0.865 338 T HN 0.589 nan 8.240 nan 0.000 0.435 339 A N 1.336 124.117 122.820 -0.065 0.000 1.940 339 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 339 A C 2.606 180.130 177.584 -0.100 0.000 1.176 339 A CA 1.974 53.959 52.037 -0.087 0.000 0.631 339 A CB -0.887 18.070 19.000 -0.070 0.000 0.814 339 A HN 0.430 nan 8.150 nan 0.000 0.446 340 S N -0.908 114.745 115.700 -0.078 0.000 2.406 340 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 340 S C 2.045 176.618 174.600 -0.045 0.000 1.020 340 S CA 1.115 59.269 58.200 -0.076 0.000 0.965 340 S CB -0.247 62.918 63.200 -0.058 0.000 0.798 340 S HN 0.631 nan 8.310 nan 0.000 0.488 341 R N 0.918 121.408 120.500 -0.018 0.000 2.083 341 R HA -0.053 4.286 4.340 -0.001 0.000 0.237 341 R C 2.197 178.522 176.300 0.042 0.000 1.137 341 R CA 1.359 57.500 56.100 0.069 0.000 0.951 341 R CB -0.611 29.772 30.300 0.138 0.000 0.851 341 R HN 0.360 nan 8.270 nan 0.000 0.434 342 L N -0.038 121.052 121.223 -0.221 0.000 1.994 342 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 342 L C 2.665 179.496 176.870 -0.065 0.000 1.071 342 L CA 1.246 55.868 54.840 -0.363 0.000 0.745 342 L CB -0.513 41.283 42.059 -0.439 0.000 0.892 342 L HN 0.097 nan 8.230 nan 0.000 0.431 343 R N 1.185 121.628 120.500 -0.094 0.000 2.105 343 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 343 R C 2.531 178.789 176.300 -0.071 0.000 1.135 343 R CA 1.888 57.922 56.100 -0.110 0.000 0.967 343 R CB -0.860 29.301 30.300 -0.231 0.000 0.861 343 R HN 0.530 nan 8.270 nan 0.000 0.442 344 S N 0.092 115.774 115.700 -0.031 0.000 2.387 344 S HA -0.141 4.329 4.470 -0.001 0.000 0.230 344 S C 1.441 176.061 174.600 0.034 0.000 1.035 344 S CA 1.293 59.492 58.200 -0.001 0.000 1.014 344 S CB -0.322 62.894 63.200 0.027 0.000 0.836 344 S HN 0.347 nan 8.310 nan 0.000 0.466 345 E N 1.047 121.301 120.200 0.090 0.000 2.482 345 E HA 0.188 4.538 4.350 -0.001 0.000 0.196 345 E C 1.267 177.898 176.600 0.052 0.000 1.047 345 E CA 0.215 56.661 56.400 0.077 0.000 0.869 345 E CB -0.190 29.571 29.700 0.101 0.000 0.836 345 E HN 0.630 nan 8.360 nan 0.000 0.520 346 L N 1.307 122.554 121.223 0.040 0.000 2.653 346 L HA 0.092 4.431 4.340 -0.001 0.000 0.232 346 L C 0.975 177.864 176.870 0.033 0.000 1.169 346 L CA -0.306 54.556 54.840 0.038 0.000 0.951 346 L CB -0.375 41.710 42.059 0.043 0.000 1.181 346 L HN -0.062 nan 8.230 nan 0.000 0.460 347 N N 1.033 119.747 118.700 0.023 0.000 2.411 347 N HA -0.094 4.646 4.740 -0.001 0.000 0.265 347 N C 1.232 176.759 175.510 0.029 0.000 1.266 347 N CA 0.522 53.587 53.050 0.025 0.000 0.889 347 N CB 1.204 39.702 38.487 0.019 0.000 1.069 347 N HN 0.236 nan 8.380 nan 0.000 0.476 348 S N 2.984 118.704 115.700 0.033 0.000 2.402 348 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 348 S C 1.020 175.631 174.600 0.017 0.000 1.021 348 S CA 0.796 59.012 58.200 0.028 0.000 0.974 348 S CB 0.062 63.281 63.200 0.031 0.000 0.800 348 S HN 0.558 nan 8.310 nan 0.000 0.484 349 D N 1.784 122.194 120.400 0.017 0.000 2.117 349 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 349 D C 2.086 178.392 176.300 0.010 0.000 0.987 349 D CA 1.160 55.166 54.000 0.011 0.000 0.829 349 D CB -0.309 40.499 40.800 0.013 0.000 0.961 349 D HN 0.528 nan 8.370 nan 0.000 0.460 350 R N -0.060 120.449 120.500 0.015 0.000 2.073 350 R HA -0.074 4.266 4.340 -0.001 0.000 0.229 350 R C 2.057 178.365 176.300 0.014 0.000 1.120 350 R CA 0.545 56.655 56.100 0.017 0.000 0.967 350 R CB -0.264 30.050 30.300 0.023 0.000 0.862 350 R HN 0.005 nan 8.270 nan 0.000 0.436 351 L N 1.426 122.657 121.223 0.015 0.000 1.990 351 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 351 L C 2.554 179.424 176.870 -0.000 0.000 1.072 351 L CA 1.910 56.756 54.840 0.011 0.000 0.755 351 L CB -0.994 41.075 42.059 0.016 0.000 0.889 351 L HN 0.246 nan 8.230 nan 0.000 0.432 352 R N -0.906 119.592 120.500 -0.005 0.000 2.073 352 R HA -0.215 4.125 4.340 -0.001 0.000 0.234 352 R C 2.423 178.703 176.300 -0.034 0.000 1.134 352 R CA 1.460 57.548 56.100 -0.019 0.000 0.952 352 R CB -0.130 30.160 30.300 -0.017 0.000 0.850 352 R HN 0.114 nan 8.270 nan 0.000 0.433 353 R N 0.920 121.403 120.500 -0.028 0.000 2.096 353 R HA -0.116 4.224 4.340 -0.001 0.000 0.240 353 R C 2.179 178.437 176.300 -0.070 0.000 1.139 353 R CA 1.968 58.041 56.100 -0.045 0.000 0.952 353 R CB -0.371 29.919 30.300 -0.016 0.000 0.854 353 R HN 0.240 nan 8.270 nan 0.000 0.436 354 R N -1.072 119.408 120.500 -0.032 0.000 2.073 354 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 354 R C 2.253 178.527 176.300 -0.043 0.000 1.134 354 R CA 2.072 58.160 56.100 -0.021 0.000 0.952 354 R CB -0.540 29.777 30.300 0.028 0.000 0.850 354 R HN 0.304 nan 8.270 nan 0.000 0.433 355 T N 1.086 115.618 114.554 -0.036 0.000 2.777 355 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 355 T C 1.810 176.467 174.700 -0.071 0.000 1.040 355 T CA 1.095 63.173 62.100 -0.036 0.000 1.141 355 T CB -0.092 68.762 68.868 -0.023 0.000 0.868 355 T HN 0.339 nan 8.240 nan 0.000 0.444 356 Q N 0.792 120.534 119.800 -0.096 0.000 2.124 356 Q HA -0.014 4.326 4.340 -0.001 0.000 0.202 356 Q C 2.763 178.630 176.000 -0.222 0.000 0.977 356 Q CA 1.361 57.086 55.803 -0.130 0.000 0.850 356 Q CB -0.350 28.317 28.738 -0.119 0.000 0.901 356 Q HN 0.556 nan 8.270 nan 0.000 0.429 357 A N 1.197 123.825 122.820 -0.321 0.000 1.877 357 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 357 A C 2.099 179.504 177.584 -0.299 0.000 1.186 357 A CA 1.263 52.943 52.037 -0.596 0.000 0.620 357 A CB -0.717 17.889 19.000 -0.656 0.000 0.822 357 A HN 0.344 nan 8.150 nan 0.000 0.443 358 L N -0.021 121.122 121.223 -0.134 0.000 1.990 358 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 358 L C 2.682 179.530 176.870 -0.036 0.000 1.072 358 L CA 2.547 57.363 54.840 -0.041 0.000 0.755 358 L CB -0.893 41.163 42.059 -0.005 0.000 0.889 358 L HN 0.356 nan 8.230 nan 0.000 0.432 359 A N -1.599 121.189 122.820 -0.053 0.000 1.908 359 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 359 A C 2.260 179.823 177.584 -0.035 0.000 1.181 359 A CA 2.524 54.538 52.037 -0.039 0.000 0.627 359 A CB -1.318 17.653 19.000 -0.048 0.000 0.818 359 A HN 0.580 nan 8.150 nan 0.000 0.445 360 T N -1.723 112.791 114.554 -0.067 0.000 2.777 360 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 360 T C 1.067 175.794 174.700 0.044 0.000 1.040 360 T CA 1.217 63.300 62.100 -0.028 0.000 1.141 360 T CB -0.368 68.454 68.868 -0.076 0.000 0.868 360 T HN 0.487 nan 8.240 nan 0.000 0.444 364 G N 0.892 109.707 108.800 0.024 0.000 3.448 364 G HA2 0.340 4.300 3.960 -0.001 0.000 0.261 364 G HA3 0.340 4.300 3.960 -0.001 0.000 0.261 364 G C -0.736 174.175 174.900 0.019 0.000 1.173 364 G CA -0.003 45.110 45.100 0.023 0.000 0.835 364 G HN 0.145 nan 8.290 nan 0.000 0.534 365 L N 0.904 122.138 121.223 0.017 0.000 2.324 365 L HA 0.484 4.823 4.340 -0.001 0.000 0.274 365 L C -1.517 175.358 176.870 0.009 0.000 1.012 365 L CA -2.142 52.706 54.840 0.014 0.000 0.859 365 L CB 2.189 44.257 42.059 0.016 0.000 1.224 365 L HN -0.139 nan 8.230 nan 0.000 0.429 366 P HA -0.143 nan 4.420 nan 0.000 0.216 366 P C -0.332 176.971 177.300 0.005 0.000 1.153 366 P CA 1.125 64.228 63.100 0.006 0.000 0.858 366 P CB 0.199 31.902 31.700 0.005 0.000 0.789 367 D N -0.858 119.544 120.400 0.005 0.000 2.472 367 D HA 0.104 4.744 4.640 -0.001 0.000 0.234 367 D C 0.206 176.508 176.300 0.004 0.000 1.088 367 D CA -0.337 53.666 54.000 0.004 0.000 0.882 367 D CB 0.230 41.032 40.800 0.003 0.000 1.037 367 D HN -0.102 nan 8.370 nan 0.000 0.520 368 K N 0.990 121.392 120.400 0.004 0.000 2.458 368 K HA 0.009 4.329 4.320 -0.001 0.000 0.194 368 K C 1.690 178.291 176.600 0.002 0.000 1.024 368 K CA 0.121 56.410 56.287 0.004 0.000 1.108 368 K CB 0.323 32.824 32.500 0.003 0.000 0.846 368 K HN 0.331 nan 8.250 nan 0.000 0.518 369 S N 0.072 115.773 115.700 0.002 0.000 2.447 369 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 369 S C 1.925 176.525 174.600 0.000 0.000 1.006 369 S CA 1.289 59.489 58.200 0.001 0.000 0.957 369 S CB -0.207 62.994 63.200 0.002 0.000 0.773 369 S HN 0.277 nan 8.310 nan 0.000 0.507 370 S N 0.308 116.008 115.700 0.000 0.000 2.496 370 S HA 0.199 4.669 4.470 -0.001 0.000 0.224 370 S C 0.523 175.122 174.600 -0.002 0.000 0.996 370 S CA -0.163 58.036 58.200 -0.002 0.000 0.927 370 S CB -0.477 62.721 63.200 -0.003 0.000 0.774 370 S HN 0.298 nan 8.310 nan 0.000 0.524 371 V N 2.152 122.067 119.914 0.002 0.000 2.432 371 V HA 0.630 4.749 4.120 -0.001 0.000 0.271 371 V C -0.071 176.026 176.094 0.006 0.000 1.046 371 V CA -0.085 62.218 62.300 0.005 0.000 0.945 371 V CB 0.983 32.812 31.823 0.010 0.000 0.992 371 V HN 0.465 nan 8.190 nan 0.000 0.471 372 S N 4.467 120.173 115.700 0.010 0.000 2.572 372 S HA 0.459 4.929 4.470 -0.001 0.000 0.274 372 S C 0.413 175.039 174.600 0.044 0.000 1.150 372 S CA -0.716 57.494 58.200 0.018 0.000 0.944 372 S CB 1.470 64.677 63.200 0.010 0.000 1.071 372 S HN 0.571 nan 8.310 nan 0.000 0.479 373 L N 3.190 124.455 121.223 0.070 0.000 2.450 373 L HA 0.014 4.354 4.340 -0.001 0.000 0.224 373 L C 1.620 178.611 176.870 0.201 0.000 1.149 373 L CA 1.397 56.332 54.840 0.158 0.000 0.816 373 L CB -0.588 41.544 42.059 0.122 0.000 0.932 373 L HN 0.860 nan 8.230 nan 0.000 0.449 374 T N -5.129 109.484 114.554 0.098 0.000 3.296 374 T HA 0.397 4.746 4.350 -0.001 0.000 0.285 374 T C 1.467 176.182 174.700 0.026 0.000 1.014 374 T CA 0.254 62.401 62.100 0.078 0.000 0.920 374 T CB 0.720 69.615 68.868 0.044 0.000 1.143 374 T HN 0.133 nan 8.240 nan 0.000 0.522 375 A N 1.997 124.819 122.820 0.003 0.000 1.997 375 A HA -0.151 4.169 4.320 -0.001 0.000 0.221 375 A C 1.858 179.432 177.584 -0.017 0.000 1.172 375 A CA 1.870 53.898 52.037 -0.015 0.000 0.645 375 A CB -0.542 18.439 19.000 -0.031 0.000 0.813 375 A HN 0.482 nan 8.150 nan 0.000 0.454 376 D N -1.146 119.238 120.400 -0.025 0.000 2.349 376 D HA 0.399 5.039 4.640 -0.001 0.000 0.214 376 D C 0.453 176.753 176.300 0.000 0.000 1.063 376 D CA 0.650 54.647 54.000 -0.005 0.000 0.847 376 D CB 0.184 40.998 40.800 0.024 0.000 0.933 376 D HN 0.437 nan 8.370 nan 0.000 0.513 377 A N 0.931 123.749 122.820 -0.003 0.000 2.409 377 A HA 0.313 4.633 4.320 -0.001 0.000 0.262 377 A C 0.220 177.798 177.584 -0.010 0.000 1.113 377 A CA -0.330 51.700 52.037 -0.011 0.000 0.790 377 A CB 0.278 19.267 19.000 -0.019 0.000 1.046 377 A HN 0.020 nan 8.150 nan 0.000 0.496 378 N N 3.194 121.887 118.700 -0.012 0.000 2.446 378 N HA 0.330 5.070 4.740 -0.001 0.000 0.265 378 N C -2.202 173.293 175.510 -0.025 0.000 0.975 378 N CA -2.072 50.972 53.050 -0.010 0.000 0.928 378 N CB 1.834 40.324 38.487 0.004 0.000 1.160 378 N HN 0.133 nan 8.380 nan 0.000 0.495 379 P HA -0.173 nan 4.420 nan 0.000 0.216 379 P C 1.384 178.654 177.300 -0.051 0.000 1.154 379 P CA 1.234 64.304 63.100 -0.050 0.000 0.865 379 P CB 0.351 32.025 31.700 -0.043 0.000 0.789 380 S N -1.120 114.560 115.700 -0.033 0.000 2.383 380 S HA -0.106 4.364 4.470 -0.001 0.000 0.227 380 S C 1.797 176.386 174.600 -0.018 0.000 1.026 380 S CA 1.888 60.070 58.200 -0.029 0.000 0.981 380 S CB -0.602 62.587 63.200 -0.018 0.000 0.818 380 S HN 0.299 nan 8.310 nan 0.000 0.472 381 S N -1.013 114.687 115.700 -0.001 0.000 2.649 381 S HA 0.406 4.875 4.470 -0.001 0.000 0.246 381 S C 0.604 175.242 174.600 0.063 0.000 1.057 381 S CA -0.452 57.769 58.200 0.035 0.000 1.051 381 S CB 0.270 63.498 63.200 0.046 0.000 1.018 381 S HN 0.257 nan 8.310 nan 0.000 0.569 382 S N 1.527 117.231 115.700 0.006 0.000 2.655 382 S HA 0.655 5.125 4.470 -0.001 0.000 0.265 382 S C 0.032 174.555 174.600 -0.127 0.000 1.240 382 S CA -0.505 57.670 58.200 -0.041 0.000 0.986 382 S CB 0.398 63.550 63.200 -0.080 0.000 0.985 382 S HN 0.376 nan 8.310 nan 0.000 0.562 386 S N 2.508 117.989 115.700 -0.365 0.000 2.596 386 S HA 0.656 5.126 4.470 -0.001 0.000 0.318 386 S C -0.816 173.758 174.600 -0.043 0.000 1.097 386 S CA -0.182 57.965 58.200 -0.088 0.000 1.080 386 S CB 1.151 64.443 63.200 0.153 0.000 0.991 386 S HN 0.846 nan 8.310 nan 0.000 0.471 387 S N 5.069 120.805 115.700 0.060 0.000 2.430 387 S HA 0.373 4.843 4.470 -0.001 0.000 0.289 387 S C -0.106 174.783 174.600 0.483 0.000 1.143 387 S CA -0.526 57.794 58.200 0.201 0.000 1.067 387 S CB -0.061 63.309 63.200 0.283 0.000 0.964 387 S HN 0.842 nan 8.310 nan 0.000 0.485 388 W N 3.693 125.124 121.300 0.219 0.000 3.330 388 W HA 0.382 5.041 4.660 -0.001 0.000 0.348 388 W C 1.760 178.337 176.519 0.097 0.000 1.205 388 W CA -0.796 56.634 57.345 0.142 0.000 1.841 388 W CB -1.445 28.082 29.460 0.112 0.000 1.084 388 W HN 0.888 nan 8.180 nan 0.000 0.665 389 A N 0.666 123.664 122.820 0.297 0.000 2.024 389 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 389 A C 2.015 179.632 177.584 0.055 0.000 1.164 389 A CA 1.517 53.578 52.037 0.040 0.000 0.643 389 A CB -0.250 18.678 19.000 -0.119 0.000 0.806 389 A HN 0.265 nan 8.150 nan 0.000 0.451 390 K N -0.602 119.873 120.400 0.125 0.000 2.365 390 K HA 0.162 4.481 4.320 -0.001 0.000 0.197 390 K C 0.122 176.764 176.600 0.070 0.000 1.042 390 K CA -0.106 56.234 56.287 0.088 0.000 0.987 390 K CB 0.002 32.562 32.500 0.100 0.000 0.779 390 K HN 0.273 nan 8.250 nan 0.000 0.484 391 V N 1.411 121.375 119.914 0.083 0.000 2.720 391 V HA -0.091 4.028 4.120 -0.001 0.000 0.307 391 V C 1.453 177.562 176.094 0.026 0.000 1.071 391 V CA 0.836 63.161 62.300 0.042 0.000 1.199 391 V CB 1.063 32.896 31.823 0.017 0.000 0.900 391 V HN 0.456 nan 8.190 nan 0.000 0.494 392 G N 2.392 111.189 108.800 -0.005 0.000 3.233 392 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.227 392 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.227 392 G C 1.250 175.796 174.900 -0.589 0.000 1.175 392 G CA 0.396 45.425 45.100 -0.119 0.000 0.781 392 G HN 0.811 nan 8.290 nan 0.000 0.542 393 C N -0.672 118.335 119.300 -0.487 0.000 2.419 393 C HA -0.068 4.392 4.460 -0.001 0.000 0.281 393 C C 2.127 176.750 174.990 -0.611 0.000 1.336 393 C CA 0.309 58.914 59.018 -0.689 0.000 1.770 393 C CB -1.033 26.544 27.740 -0.272 0.000 1.929 393 C HN 0.781 nan 8.230 nan 0.000 0.509 394 W N 0.748 121.795 121.300 -0.422 0.000 2.721 394 W HA -0.015 4.645 4.660 -0.000 0.000 0.245 394 W C 2.020 178.366 176.519 -0.288 0.000 1.276 394 W CA 0.380 57.544 57.345 -0.301 0.000 1.342 394 W CB -0.148 29.174 29.460 -0.230 0.000 1.135 394 W HN 0.320 nan 8.180 nan 0.000 0.654 395 E N -1.244 118.806 120.200 -0.250 0.000 2.481 395 E HA 0.037 4.387 4.350 -0.001 0.000 0.198 395 E C -0.616 175.937 176.600 -0.078 0.000 1.027 395 E CA 0.160 56.467 56.400 -0.154 0.000 0.900 395 E CB -0.251 29.372 29.700 -0.129 0.000 0.993 395 E HN 0.140 nan 8.360 nan 0.000 0.482 396 Y N 1.386 121.649 120.300 -0.062 0.000 2.313 396 Y HA 0.207 4.757 4.550 -0.000 0.000 0.332 396 Y C 1.065 176.918 175.900 -0.079 0.000 1.071 396 Y CA -1.497 56.447 58.100 -0.260 0.000 1.169 396 Y CB 0.623 38.735 38.460 -0.581 0.000 1.192 396 Y HN -0.077 nan 8.280 nan 0.000 0.487 397 D N -0.489 119.895 120.400 -0.027 0.000 2.454 397 D HA 0.056 4.696 4.640 -0.001 0.000 0.214 397 D C 0.174 176.382 176.300 -0.154 0.000 1.088 397 D CA -0.174 53.879 54.000 0.088 0.000 0.855 397 D CB -0.218 40.631 40.800 0.082 0.000 1.025 397 D HN 0.361 nan 8.370 nan 0.000 0.502 398 F N 0.392 120.114 119.950 -0.379 0.000 3.048 398 F HA -0.167 4.360 4.527 -0.000 0.000 0.287 398 F C 1.646 177.086 175.800 -0.599 0.000 0.796 398 F CA 0.744 58.330 58.000 -0.690 0.000 1.111 398 F CB -1.793 36.356 39.000 -1.419 0.000 1.320 398 F HN 0.329 nan 8.300 nan 0.000 0.430 399 G N -0.706 107.980 108.800 -0.189 0.000 2.179 399 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.257 399 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.257 399 G C 0.761 175.711 174.900 0.085 0.000 1.010 399 G CA 0.297 45.371 45.100 -0.043 0.000 0.736 399 G HN 0.584 nan 8.290 nan 0.000 0.513 400 F N 0.298 120.267 119.950 0.033 0.000 2.407 400 F HA 0.231 4.758 4.527 -0.001 0.000 0.299 400 F C 2.319 178.100 175.800 -0.031 0.000 1.097 400 F CA 0.417 58.397 58.000 -0.032 0.000 1.422 400 F CB 0.181 39.097 39.000 -0.141 0.000 1.067 400 F HN 0.638 nan 8.300 nan 0.000 0.539 401 G N 1.111 110.007 108.800 0.160 0.000 2.160 401 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.251 401 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.251 401 G C 0.598 175.560 174.900 0.102 0.000 1.008 401 G CA 0.313 45.473 45.100 0.101 0.000 0.724 401 G HN 0.431 nan 8.290 nan 0.000 0.514 402 L N -0.377 120.934 121.223 0.146 0.000 2.616 402 L HA 0.480 4.820 4.340 -0.001 0.000 0.229 402 L C 1.770 178.781 176.870 0.235 0.000 1.110 402 L CA 0.528 55.469 54.840 0.169 0.000 0.884 402 L CB -0.116 42.050 42.059 0.179 0.000 1.115 402 L HN 1.094 nan 8.230 nan 0.000 0.481 403 G N 0.673 109.606 108.800 0.221 0.000 2.587 403 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.212 403 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.212 403 G C -0.633 174.467 174.900 0.333 0.000 1.327 403 G CA -0.809 44.424 45.100 0.221 0.000 0.898 403 G HN -0.048 nan 8.290 nan 0.000 0.551 404 K N 0.909 121.456 120.400 0.245 0.000 2.090 404 K HA 0.542 4.862 4.320 -0.001 0.000 0.250 404 K C -2.243 174.411 176.600 0.091 0.000 1.004 404 K CA -1.632 54.785 56.287 0.217 0.000 0.919 404 K CB 0.379 32.960 32.500 0.135 0.000 1.045 404 K HN 0.302 nan 8.250 nan 0.000 0.471 405 P HA 0.033 nan 4.420 nan 0.000 0.266 405 P C 0.312 177.486 177.300 -0.209 0.000 1.195 405 P CA 0.218 62.955 63.100 -0.605 0.000 0.768 405 P CB 0.539 31.791 31.700 -0.747 0.000 0.838 406 E N 0.745 120.808 120.200 -0.228 0.000 2.318 406 E HA 0.034 4.384 4.350 -0.001 0.000 0.193 406 E C -0.018 176.416 176.600 -0.277 0.000 0.998 406 E CA 0.314 56.674 56.400 -0.067 0.000 0.859 406 E CB 0.343 30.062 29.700 0.031 0.000 0.812 406 E HN 0.342 nan 8.360 nan 0.000 0.492 407 S N -0.633 114.702 115.700 -0.609 0.000 2.537 407 S HA 0.451 4.921 4.470 -0.001 0.000 0.270 407 S C -1.631 172.389 174.600 -0.967 0.000 1.142 407 S CA -0.789 56.898 58.200 -0.854 0.000 0.870 407 S CB 1.959 64.482 63.200 -1.129 0.000 1.112 407 S HN -0.071 nan 8.310 nan 0.000 0.466 408 V N 5.546 124.773 119.914 -1.144 0.000 2.409 408 V HA 0.677 4.796 4.120 -0.001 0.000 0.290 408 V C -0.719 175.042 176.094 -0.554 0.000 1.017 408 V CA -0.725 61.044 62.300 -0.885 0.000 0.841 408 V CB 1.434 32.503 31.823 -1.258 0.000 1.003 408 V HN 0.768 nan 8.190 nan 0.000 0.426 409 R N 2.935 123.143 120.500 -0.486 0.000 2.750 409 R HA 0.566 4.906 4.340 -0.001 0.000 0.281 409 R C -0.480 175.663 176.300 -0.262 0.000 0.972 409 R CA -0.927 54.867 56.100 -0.510 0.000 0.912 409 R CB 2.253 31.930 30.300 -1.040 0.000 1.187 409 R HN 0.583 nan 8.270 nan 0.000 0.464 410 R N 2.699 123.117 120.500 -0.137 0.000 2.254 410 R HA 0.335 4.675 4.340 -0.001 0.000 0.318 410 R C -2.207 174.056 176.300 -0.061 0.000 1.031 410 R CA -1.639 54.410 56.100 -0.085 0.000 0.905 410 R CB 0.820 30.912 30.300 -0.346 0.000 1.050 410 R HN 0.255 nan 8.270 nan 0.000 0.456 411 P HA -0.040 nan 4.420 nan 0.000 0.267 411 P C -0.790 176.491 177.300 -0.032 0.000 1.201 411 P CA 0.138 63.281 63.100 0.071 0.000 0.775 411 P CB 0.439 32.209 31.700 0.117 0.000 0.854 412 R N 2.805 123.266 120.500 -0.065 0.000 2.389 412 R HA 0.345 4.684 4.340 -0.001 0.000 0.295 412 R C -0.028 176.260 176.300 -0.021 0.000 1.075 412 R CA -0.027 55.926 56.100 -0.244 0.000 1.005 412 R CB -0.143 30.060 30.300 -0.163 0.000 0.987 412 R HN 0.471 nan 8.270 nan 0.000 0.452 413 F N 0.383 120.199 119.950 -0.223 0.000 2.846 413 F HA 0.544 5.071 4.527 -0.000 0.000 0.388 413 F C -0.402 175.524 175.800 0.210 0.000 1.259 413 F CA -1.523 56.486 58.000 0.015 0.000 1.118 413 F CB 0.159 39.187 39.000 0.046 0.000 1.512 413 F HN 0.278 nan 8.300 nan 0.000 0.502 414 E N 1.721 122.120 120.200 0.331 0.000 2.442 414 E HA 0.196 4.546 4.350 -0.001 0.000 0.262 414 E C -2.448 174.279 176.600 0.212 0.000 1.004 414 E CA -1.177 55.368 56.400 0.241 0.000 0.928 414 E CB -0.291 29.561 29.700 0.253 0.000 0.937 414 E HN 0.252 nan 8.360 nan 0.000 0.446 415 P HA -0.010 nan 4.420 nan 0.000 0.267 415 P C -0.990 176.222 177.300 -0.148 0.000 1.200 415 P CA 0.415 63.412 63.100 -0.173 0.000 0.772 415 P CB 0.297 31.898 31.700 -0.167 0.000 0.855 416 F N 0.997 120.737 119.950 -0.351 0.000 3.090 416 F HA 0.159 4.686 4.527 -0.001 0.000 0.381 416 F C 0.327 175.955 175.800 -0.287 0.000 1.231 416 F CA -0.727 57.178 58.000 -0.158 0.000 1.177 416 F CB 0.831 39.870 39.000 0.065 0.000 1.598 416 F HN 0.208 nan 8.300 nan 0.000 0.589 417 E N 2.782 122.849 120.200 -0.223 0.000 2.652 417 E HA 0.061 4.411 4.350 -0.001 0.000 0.255 417 E C 0.659 177.139 176.600 -0.201 0.000 0.952 417 E CA 1.452 57.718 56.400 -0.223 0.000 0.947 417 E CB 0.488 30.103 29.700 -0.142 0.000 0.912 417 E HN 0.889 nan 8.360 nan 0.000 0.489 418 S N 0.531 116.092 115.700 -0.233 0.000 2.596 418 S HA -0.232 4.237 4.470 -0.001 0.000 0.260 418 S C 0.160 174.621 174.600 -0.232 0.000 1.282 418 S CA 0.841 58.917 58.200 -0.206 0.000 1.357 418 S CB -1.220 61.885 63.200 -0.160 0.000 1.674 418 S HN 0.587 nan 8.310 nan 0.000 0.641 425 K N 2.311 122.631 120.400 -0.133 0.000 2.451 425 K HA 0.090 4.409 4.320 -0.001 0.000 0.280 425 K C 0.151 176.428 176.600 -0.539 0.000 1.020 425 K CA -0.081 55.958 56.287 -0.414 0.000 1.008 425 K CB 0.662 32.881 32.500 -0.468 0.000 0.917 425 K HN 0.448 nan 8.250 nan 0.000 0.478 426 K N 5.137 125.126 120.400 -0.685 0.000 2.436 426 K HA -0.004 4.316 4.320 -0.001 0.000 0.275 426 K C -1.877 174.209 176.600 -0.857 0.000 0.999 426 K CA -1.101 54.415 56.287 -1.285 0.000 0.980 426 K CB 0.705 32.698 32.500 -0.845 0.000 0.919 426 K HN 0.292 nan 8.250 nan 0.000 0.484 427 P HA -0.207 nan 4.420 nan 0.000 0.218 427 P C 0.050 177.176 177.300 -0.291 0.000 1.146 427 P CA 1.374 64.210 63.100 -0.439 0.000 0.820 427 P CB 0.056 31.549 31.700 -0.345 0.000 0.778 428 D N -1.891 118.330 120.400 -0.299 0.000 2.363 428 D HA 0.015 4.654 4.640 -0.001 0.000 0.226 428 D C 1.443 177.665 176.300 -0.130 0.000 1.020 428 D CA 0.926 54.819 54.000 -0.178 0.000 0.892 428 D CB -0.973 39.736 40.800 -0.151 0.000 0.900 428 D HN 0.255 nan 8.370 nan 0.000 0.531 429 G N 0.119 108.828 108.800 -0.152 0.000 2.176 429 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.232 429 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.232 429 G C -0.008 174.914 174.900 0.037 0.000 0.986 429 G CA 0.100 45.172 45.100 -0.048 0.000 0.643 429 G HN 0.576 nan 8.290 nan 0.000 0.522 430 E N 0.146 120.321 120.200 -0.041 0.000 2.384 430 E HA 0.438 4.788 4.350 -0.001 0.000 0.266 430 E C -0.628 176.033 176.600 0.102 0.000 1.012 430 E CA -0.512 55.916 56.400 0.047 0.000 0.901 430 E CB 0.142 29.825 29.700 -0.028 0.000 0.967 430 E HN 0.075 nan 8.360 nan 0.000 0.435 431 F N 1.964 121.907 119.950 -0.013 0.000 2.399 431 F HA 0.261 4.788 4.527 -0.000 0.000 0.334 431 F C 0.428 176.303 175.800 0.125 0.000 1.097 431 F CA -0.311 57.686 58.000 -0.005 0.000 1.076 431 F CB 2.046 40.948 39.000 -0.163 0.000 1.162 431 F HN 0.212 nan 8.300 nan 0.000 0.495 432 T N 2.771 117.439 114.554 0.190 0.000 2.792 432 T HA 0.696 5.046 4.350 -0.001 0.000 0.280 432 T C -0.565 174.348 174.700 0.356 0.000 0.990 432 T CA -0.646 61.581 62.100 0.211 0.000 0.960 432 T CB 1.324 70.135 68.868 -0.094 0.000 0.939 432 T HN 0.671 nan 8.240 nan 0.000 0.439 433 A N 2.416 125.600 122.820 0.606 0.000 2.276 433 A HA 0.695 5.015 4.320 -0.001 0.000 0.316 433 A C 0.324 178.371 177.584 0.772 0.000 1.229 433 A CA -0.625 51.879 52.037 0.777 0.000 0.851 433 A CB 0.802 20.380 19.000 0.962 0.000 1.165 433 A HN 0.651 nan 8.150 nan 0.000 0.513 434 S N 2.548 118.677 115.700 0.715 0.000 2.422 434 S HA 0.632 5.101 4.470 -0.001 0.000 0.298 434 S C -0.482 174.603 174.600 0.808 0.000 1.118 434 S CA -0.358 58.335 58.200 0.822 0.000 1.083 434 S CB -0.396 63.208 63.200 0.673 0.000 0.971 434 S HN 0.498 nan 8.310 nan 0.000 0.478 435 I N 3.402 124.439 120.570 0.778 0.000 2.498 435 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 435 I C -0.229 175.968 176.117 0.132 0.000 1.032 435 I CA -0.576 60.998 61.300 0.458 0.000 1.073 435 I CB 2.248 40.523 38.000 0.457 0.000 1.251 435 I HN 0.468 nan 8.210 nan 0.000 0.426 436 S N 7.131 122.578 115.700 -0.422 0.000 2.498 436 S HA 0.807 5.276 4.470 -0.001 0.000 0.317 436 S C -0.905 173.444 174.600 -0.419 0.000 1.090 436 S CA -0.398 57.322 58.200 -0.800 0.000 1.089 436 S CB 0.546 62.647 63.200 -1.832 0.000 0.997 436 S HN 0.444 nan 8.310 nan 0.000 0.470 437 L N 4.259 125.315 121.223 -0.280 0.000 2.424 437 L HA 0.603 4.942 4.340 -0.001 0.000 0.258 437 L C 0.100 176.876 176.870 -0.157 0.000 0.995 437 L CA -1.221 53.506 54.840 -0.188 0.000 0.821 437 L CB 2.247 44.224 42.059 -0.136 0.000 1.383 437 L HN 0.713 nan 8.230 nan 0.000 0.410 438 R N -0.388 120.035 120.500 -0.128 0.000 2.784 438 R HA 0.058 4.397 4.340 -0.001 0.000 0.266 438 R C -0.210 176.044 176.300 -0.077 0.000 1.044 438 R CA -0.404 55.637 56.100 -0.097 0.000 1.151 438 R CB 0.504 30.757 30.300 -0.078 0.000 1.037 438 R HN 0.504 nan 8.270 nan 0.000 0.478 439 D N 1.257 121.621 120.400 -0.059 0.000 2.133 439 D HA -0.235 4.405 4.640 -0.001 0.000 0.195 439 D C 1.767 178.039 176.300 -0.046 0.000 0.997 439 D CA 2.326 56.299 54.000 -0.044 0.000 0.840 439 D CB -0.163 40.617 40.800 -0.033 0.000 0.947 439 D HN 0.810 nan 8.370 nan 0.000 0.452 440 E N 0.738 120.909 120.200 -0.047 0.000 2.150 440 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 440 E C 0.359 176.922 176.600 -0.062 0.000 0.985 440 E CA 0.547 56.919 56.400 -0.048 0.000 0.814 440 E CB -0.092 29.583 29.700 -0.041 0.000 0.752 440 E HN 0.151 nan 8.360 nan 0.000 0.466 444 R N 0.899 121.360 120.500 -0.065 0.000 2.075 444 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 444 R C 2.328 178.571 176.300 -0.096 0.000 1.126 444 R CA 1.216 57.276 56.100 -0.067 0.000 0.963 444 R CB -0.192 30.065 30.300 -0.072 0.000 0.858 444 R HN 0.001 nan 8.270 nan 0.000 0.435 445 L N 1.744 122.857 121.223 -0.183 0.000 1.989 445 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 445 L C 1.699 178.472 176.870 -0.163 0.000 1.071 445 L CA 1.906 56.524 54.840 -0.371 0.000 0.749 445 L CB -0.319 41.346 42.059 -0.656 0.000 0.890 445 L HN -0.026 nan 8.230 nan 0.000 0.431 446 K N -0.829 119.578 120.400 0.011 0.000 2.160 446 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 446 K C 1.806 178.506 176.600 0.166 0.000 1.047 446 K CA 1.321 57.727 56.287 0.198 0.000 0.930 446 K CB -0.334 32.177 32.500 0.019 0.000 0.720 446 K HN 0.496 nan 8.250 nan 0.000 0.450 447 A N 0.977 123.844 122.820 0.078 0.000 2.195 447 A HA -0.026 4.294 4.320 -0.001 0.000 0.210 447 A C 0.204 177.846 177.584 0.097 0.000 1.165 447 A CA -0.045 52.034 52.037 0.071 0.000 0.806 447 A CB -0.032 18.983 19.000 0.025 0.000 0.847 447 A HN 0.249 nan 8.150 nan 0.000 0.482 448 D N -0.202 120.272 120.400 0.123 0.000 2.358 448 D HA 0.427 5.067 4.640 -0.001 0.000 0.258 448 D C 1.363 177.792 176.300 0.215 0.000 1.223 448 D CA 0.741 54.825 54.000 0.140 0.000 0.886 448 D CB 0.923 41.789 40.800 0.110 0.000 1.120 448 D HN 0.300 nan 8.370 nan 0.000 0.482 449 E N 3.339 123.630 120.200 0.152 0.000 2.085 449 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 449 E C 1.686 178.389 176.600 0.171 0.000 0.994 449 E CA 1.752 58.233 56.400 0.135 0.000 0.801 449 E CB -0.729 29.023 29.700 0.087 0.000 0.743 449 E HN 0.827 nan 8.360 nan 0.000 0.453 450 E N -0.992 119.342 120.200 0.224 0.000 2.077 450 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 450 E C 2.075 178.991 176.600 0.526 0.000 0.989 450 E CA 1.004 57.596 56.400 0.319 0.000 0.800 450 E CB -0.325 29.574 29.700 0.332 0.000 0.746 450 E HN 0.781 nan 8.360 nan 0.000 0.452 451 W N 1.731 123.211 121.300 0.301 0.000 2.333 451 W HA -0.216 4.444 4.660 -0.001 0.000 0.316 451 W C 2.087 178.815 176.519 0.349 0.000 1.215 451 W CA 2.446 60.007 57.345 0.361 0.000 1.278 451 W CB -0.518 29.013 29.460 0.119 0.000 1.154 451 W HN 0.195 nan 8.180 nan 0.000 0.486 452 T N -1.255 113.447 114.554 0.248 0.000 3.035 452 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 452 T C 1.638 176.300 174.700 -0.062 0.000 1.109 452 T CA 1.148 63.289 62.100 0.069 0.000 1.119 452 T CB -0.372 68.593 68.868 0.161 0.000 0.900 452 T HN 0.142 nan 8.240 nan 0.000 0.503 453 K N -0.077 120.258 120.400 -0.109 0.000 2.152 453 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 453 K C 1.262 177.480 176.600 -0.637 0.000 1.048 453 K CA 1.598 57.638 56.287 -0.412 0.000 0.933 453 K CB -0.155 31.976 32.500 -0.616 0.000 0.721 453 K HN 0.556 nan 8.250 nan 0.000 0.447 454 Y N -1.484 118.756 120.300 -0.100 0.000 2.526 454 Y HA 0.319 4.868 4.550 -0.001 0.000 0.265 454 Y C 0.433 176.169 175.900 -0.273 0.000 1.092 454 Y CA -0.459 57.556 58.100 -0.141 0.000 1.277 454 Y CB 0.657 38.981 38.460 -0.225 0.000 1.228 454 Y HN -0.165 nan 8.280 nan 0.000 0.507 455 A N 1.371 123.944 122.820 -0.412 0.000 2.303 455 A HA 0.505 4.824 4.320 -0.001 0.000 0.320 455 A C -0.520 176.851 177.584 -0.354 0.000 1.192 455 A CA -0.709 50.794 52.037 -0.890 0.000 0.821 455 A CB 0.689 18.741 19.000 -1.581 0.000 1.188 455 A HN 0.117 nan 8.150 nan 0.000 0.492 456 K N 2.775 123.035 120.400 -0.235 0.000 2.211 456 K HA 0.301 4.621 4.320 -0.001 0.000 0.275 456 K C -1.281 175.410 176.600 0.151 0.000 1.024 456 K CA -0.470 55.825 56.287 0.012 0.000 0.887 456 K CB 0.644 33.127 32.500 -0.028 0.000 1.084 456 K HN 0.703 nan 8.250 nan 0.000 0.463 457 Y N 6.335 126.704 120.300 0.115 0.000 2.496 457 Y HA 0.027 4.577 4.550 -0.001 0.000 0.334 457 Y C 0.457 176.291 175.900 -0.111 0.000 1.080 457 Y CA 0.044 58.074 58.100 -0.117 0.000 1.355 457 Y CB 0.481 38.936 38.460 -0.008 0.000 1.193 457 Y HN 0.594 nan 8.280 nan 0.000 0.523 458 I N 4.238 124.338 120.570 -0.785 0.000 3.300 458 I HA 0.278 4.448 4.170 -0.001 0.000 0.279 458 I C 1.339 176.967 176.117 -0.815 0.000 1.172 458 I CA 1.329 62.327 61.300 -0.503 0.000 1.431 458 I CB -1.056 36.885 38.000 -0.098 0.000 1.240 458 I HN 0.889 nan 8.210 nan 0.000 0.453 459 G N 0.000 108.109 108.800 -1.151 0.000 5.446 459 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 459 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 459 G CA 0.000 44.681 45.100 -0.698 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925