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 2e7j_1_B DATA FIRST_RESID 8 DATA SEQUENCE DFINIDPLQT GGKLTEEARQ ALLEWXXXXX XXXXXXXXXX XXXXXPPIHD DATA SEQUENCE FIHNQLPKFL GCDVARVTNG AREAKFAVMH SLAKKDAWVV MDENCHYSSY DATA SEQUENCE VAAERAGLNI ALVPKTDYPD YAITPENFAQ TIEETKKRGE VVLALITYPD DATA SEQUENCE GNYGNLPDVK KIAKVCSEYD VPLLVNGAYA IGRMPVSLKE IGADFIVGSG DATA SEQUENCE HKSMAASGPI GVMGMKEEWA EIVLRRSEKY KNKEVELLGC TARGATIITL DATA SEQUENCE MASFPHVRER IKRWDEEVEK ARRFAAEMEK LGIKQLGDNP HNHDLMFFHA DATA SEQUENCE EVLYEISKKA KGGRFFLYRE LKSRKIHGIK PGLTRYFKLS TYGLSDEEVD DATA SEQUENCE YVLNAFKEII EKYS 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.447 176.300 0.245 0.000 2.045 8 D CA 0.000 54.046 54.000 0.077 0.000 0.868 8 D CB 0.000 40.824 40.800 0.040 0.000 0.688 9 F N 1.234 121.160 119.950 -0.040 0.000 2.615 9 F HA 0.471 4.998 4.527 0.001 0.000 0.312 9 F C -0.534 175.261 175.800 -0.008 0.000 1.119 9 F CA -0.725 57.262 58.000 -0.022 0.000 0.979 9 F CB 1.499 40.486 39.000 -0.022 0.000 1.266 9 F HN 0.232 nan 8.300 nan 0.000 0.444 10 I N 3.779 124.347 120.570 -0.004 0.000 2.452 10 I HA 0.096 4.267 4.170 0.002 0.000 0.287 10 I C -0.160 176.004 176.117 0.078 0.000 1.079 10 I CA -0.106 61.201 61.300 0.011 0.000 1.387 10 I CB 0.587 38.571 38.000 -0.028 0.000 1.404 10 I HN 0.454 nan 8.210 nan 0.000 0.522 11 N N 7.198 125.976 118.700 0.129 0.000 2.422 11 N HA 0.315 5.056 4.740 0.002 0.000 0.266 11 N C 0.055 175.670 175.510 0.175 0.000 1.007 11 N CA -0.186 52.989 53.050 0.208 0.000 0.941 11 N CB 1.168 39.778 38.487 0.204 0.000 1.115 11 N HN 0.648 nan 8.380 nan 0.000 0.492 12 I N 1.286 121.970 120.570 0.189 0.000 4.102 12 I HA 0.213 4.384 4.170 0.002 0.000 0.325 12 I C -0.458 175.765 176.117 0.177 0.000 1.471 12 I CA -0.186 61.201 61.300 0.145 0.000 1.133 12 I CB 0.070 38.128 38.000 0.097 0.000 1.184 12 I HN 0.478 nan 8.210 nan 0.000 0.451 13 D N 2.102 122.632 120.400 0.217 0.000 2.383 13 D HA 0.108 4.749 4.640 0.002 0.000 0.252 13 D C -1.728 174.712 176.300 0.235 0.000 1.166 13 D CA -1.964 52.165 54.000 0.215 0.000 0.879 13 D CB 1.767 42.723 40.800 0.260 0.000 1.164 13 D HN 0.075 nan 8.370 nan 0.000 0.462 14 P HA -0.091 nan 4.420 nan 0.000 0.218 14 P C 1.516 179.028 177.300 0.353 0.000 1.149 14 P CA 0.496 63.755 63.100 0.265 0.000 0.817 14 P CB 0.291 32.107 31.700 0.193 0.000 0.785 15 L N -0.899 120.506 121.223 0.303 0.000 2.275 15 L HA -0.111 4.230 4.340 0.002 0.000 0.215 15 L C 1.847 178.833 176.870 0.194 0.000 1.119 15 L CA 1.944 56.936 54.840 0.254 0.000 0.790 15 L CB -1.235 40.955 42.059 0.218 0.000 0.919 15 L HN 0.195 nan 8.230 nan 0.000 0.443 16 Q N -1.679 118.250 119.800 0.215 0.000 2.316 16 Q HA -0.004 4.337 4.340 0.002 0.000 0.235 16 Q C 1.972 178.088 176.000 0.194 0.000 0.863 16 Q CA 0.705 56.620 55.803 0.188 0.000 0.939 16 Q CB 0.295 29.153 28.738 0.199 0.000 1.108 16 Q HN 0.508 nan 8.270 nan 0.000 0.522 17 T N -1.665 113.027 114.554 0.229 0.000 2.803 17 T HA -0.122 4.229 4.350 0.002 0.000 0.269 17 T C 1.733 176.624 174.700 0.319 0.000 1.052 17 T CA 1.372 63.639 62.100 0.278 0.000 1.136 17 T CB -0.321 68.748 68.868 0.335 0.000 0.864 17 T HN 0.315 nan 8.240 nan 0.000 0.467 18 G N 0.035 108.922 108.800 0.145 0.000 3.088 18 G HA2 0.428 4.389 3.960 0.002 0.000 0.217 18 G HA3 0.428 4.389 3.960 0.002 0.000 0.217 18 G C 1.179 176.121 174.900 0.070 0.000 1.159 18 G CA 0.133 45.238 45.100 0.007 0.000 0.760 18 G HN 0.645 nan 8.290 nan 0.000 0.550 19 G N 0.133 108.994 108.800 0.101 0.000 3.277 19 G HA2 0.175 4.136 3.960 0.002 0.000 0.243 19 G HA3 0.175 4.136 3.960 0.002 0.000 0.243 19 G C 0.577 175.543 174.900 0.110 0.000 1.107 19 G CA -0.453 44.703 45.100 0.093 0.000 0.771 19 G HN 0.261 nan 8.290 nan 0.000 0.544 20 K N 0.726 121.207 120.400 0.135 0.000 2.484 20 K HA 0.081 4.401 4.320 0.002 0.000 0.280 20 K C -0.304 176.352 176.600 0.092 0.000 1.013 20 K CA -0.418 55.936 56.287 0.112 0.000 1.029 20 K CB 1.034 33.608 32.500 0.124 0.000 0.902 20 K HN 0.018 nan 8.250 nan 0.000 0.481 21 L N 2.932 124.192 121.223 0.062 0.000 2.455 21 L HA -0.007 4.334 4.340 0.002 0.000 0.272 21 L C 0.885 177.776 176.870 0.034 0.000 1.174 21 L CA 0.971 55.838 54.840 0.045 0.000 0.869 21 L CB 0.916 42.991 42.059 0.027 0.000 1.130 21 L HN 0.584 nan 8.230 nan 0.000 0.474 22 T N 2.325 116.899 114.554 0.034 0.000 2.813 22 T HA 0.054 4.404 4.350 0.002 0.000 0.297 22 T C 1.140 175.828 174.700 -0.021 0.000 1.036 22 T CA -0.411 61.689 62.100 0.000 0.000 1.044 22 T CB 0.666 69.552 68.868 0.030 0.000 0.993 22 T HN 0.735 nan 8.240 nan 0.000 0.535 23 E N 1.709 121.875 120.200 -0.056 0.000 2.023 23 E HA -0.158 4.193 4.350 0.002 0.000 0.196 23 E C 2.047 178.636 176.600 -0.019 0.000 1.003 23 E CA 1.689 58.064 56.400 -0.042 0.000 0.809 23 E CB -0.228 29.436 29.700 -0.061 0.000 0.755 23 E HN 0.662 nan 8.360 nan 0.000 0.449 24 E N 0.656 120.846 120.200 -0.017 0.000 2.160 24 E HA -0.147 4.204 4.350 0.002 0.000 0.195 24 E C 1.900 178.501 176.600 0.002 0.000 0.991 24 E CA 1.299 57.698 56.400 -0.002 0.000 0.810 24 E CB -0.336 29.367 29.700 0.005 0.000 0.742 24 E HN 0.347 nan 8.360 nan 0.000 0.466 25 A N 0.864 123.685 122.820 0.000 0.000 1.929 25 A HA -0.127 4.194 4.320 0.002 0.000 0.216 25 A C 2.029 179.615 177.584 0.003 0.000 1.176 25 A CA 1.155 53.190 52.037 -0.003 0.000 0.628 25 A CB -0.211 18.790 19.000 0.001 0.000 0.816 25 A HN 0.053 nan 8.150 nan 0.000 0.444 26 R N -0.693 119.811 120.500 0.007 0.000 2.070 26 R HA -0.187 4.154 4.340 0.002 0.000 0.232 26 R C 2.621 178.935 176.300 0.024 0.000 1.138 26 R CA 1.783 57.891 56.100 0.014 0.000 0.936 26 R CB -0.475 29.829 30.300 0.008 0.000 0.839 26 R HN 0.803 nan 8.270 nan 0.000 0.429 27 Q N 0.574 120.385 119.800 0.019 0.000 2.061 27 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 27 Q C 2.019 178.044 176.000 0.043 0.000 0.984 27 Q CA 1.907 57.726 55.803 0.026 0.000 0.846 27 Q CB -0.155 28.593 28.738 0.016 0.000 0.902 27 Q HN 0.363 nan 8.270 nan 0.000 0.421 28 A N 0.907 123.750 122.820 0.038 0.000 1.908 28 A HA -0.195 4.126 4.320 0.002 0.000 0.218 28 A C 2.002 179.648 177.584 0.104 0.000 1.181 28 A CA 1.435 53.505 52.037 0.054 0.000 0.627 28 A CB -0.827 18.184 19.000 0.019 0.000 0.818 28 A HN 0.500 nan 8.150 nan 0.000 0.445 29 L N -0.336 120.937 121.223 0.083 0.000 2.353 29 L HA -0.085 4.256 4.340 0.002 0.000 0.220 29 L C 2.033 179.029 176.870 0.211 0.000 1.133 29 L CA 1.139 56.062 54.840 0.139 0.000 0.798 29 L CB -0.576 41.526 42.059 0.071 0.000 0.922 29 L HN 0.430 nan 8.230 nan 0.000 0.445 30 L N -1.237 120.064 121.223 0.130 0.000 1.932 30 L HA -0.132 4.209 4.340 0.002 0.000 0.213 30 L C 2.440 179.367 176.870 0.095 0.000 1.108 30 L CA 0.992 55.889 54.840 0.095 0.000 0.778 30 L CB -0.948 41.142 42.059 0.052 0.000 0.891 30 L HN 0.161 nan 8.230 nan 0.000 0.436 31 E N 0.083 120.328 120.200 0.074 0.000 2.170 31 E HA -0.319 4.031 4.350 0.002 0.000 0.229 31 E C 0.939 177.563 176.600 0.041 0.000 1.074 31 E CA 1.656 58.085 56.400 0.049 0.000 0.930 31 E CB -1.209 28.529 29.700 0.064 0.000 0.806 31 E HN 0.479 nan 8.360 nan 0.000 0.478 54 P HA 0.225 nan 4.420 nan 0.000 0.261 54 P C 1.007 178.377 177.300 0.117 0.000 1.650 54 P CA -0.184 62.969 63.100 0.087 0.000 0.846 54 P CB 0.030 31.777 31.700 0.078 0.000 1.758 55 I N -0.275 120.359 120.570 0.106 0.000 2.264 55 I HA -0.271 3.900 4.170 0.002 0.000 0.248 55 I C 2.655 178.898 176.117 0.209 0.000 1.111 55 I CA 1.157 62.538 61.300 0.134 0.000 1.382 55 I CB -0.889 37.169 38.000 0.097 0.000 1.060 55 I HN 0.287 nan 8.210 nan 0.000 0.418 56 H N 1.103 120.259 119.070 0.142 0.000 2.353 56 H HA -0.239 4.318 4.556 0.002 0.000 0.300 56 H C 1.801 177.254 175.328 0.209 0.000 1.090 56 H CA 2.388 58.552 56.048 0.193 0.000 1.327 56 H CB -0.056 29.757 29.762 0.085 0.000 1.383 56 H HN 0.359 nan 8.280 nan 0.000 0.508 57 D N -0.240 120.290 120.400 0.217 0.000 2.097 57 D HA -0.185 4.456 4.640 0.002 0.000 0.195 57 D C 2.414 178.766 176.300 0.087 0.000 0.989 57 D CA 1.116 55.210 54.000 0.157 0.000 0.827 57 D CB -0.708 40.193 40.800 0.167 0.000 0.966 57 D HN 0.363 nan 8.370 nan 0.000 0.456 58 F N 0.879 120.792 119.950 -0.062 0.000 2.043 58 F HA -0.243 4.285 4.527 0.001 0.000 0.297 58 F C 2.121 177.800 175.800 -0.201 0.000 1.121 58 F CA 2.158 60.060 58.000 -0.162 0.000 1.199 58 F CB -0.358 38.523 39.000 -0.199 0.000 0.968 58 F HN 0.141 nan 8.300 nan 0.000 0.478 59 I N -1.813 118.592 120.570 -0.275 0.000 2.761 59 I HA -0.150 4.021 4.170 0.002 0.000 0.261 59 I C 1.939 177.726 176.117 -0.550 0.000 1.198 59 I CA 1.590 62.585 61.300 -0.508 0.000 1.482 59 I CB -0.816 36.971 38.000 -0.354 0.000 1.100 59 I HN 0.177 nan 8.210 nan 0.000 0.445 60 H N 0.705 119.575 119.070 -0.333 0.000 2.547 60 H HA 0.232 4.789 4.556 0.002 0.000 0.272 60 H C 0.964 176.188 175.328 -0.173 0.000 0.971 60 H CA 0.995 56.869 56.048 -0.289 0.000 1.245 60 H CB 0.306 29.767 29.762 -0.501 0.000 1.440 60 H HN 0.502 nan 8.280 nan 0.000 0.540 61 N N -0.166 118.489 118.700 -0.075 0.000 2.677 61 N HA -0.010 4.731 4.740 0.002 0.000 0.242 61 N C 1.810 177.293 175.510 -0.045 0.000 1.044 61 N CA 0.066 53.101 53.050 -0.025 0.000 0.934 61 N CB 0.367 38.877 38.487 0.038 0.000 1.595 61 N HN 0.272 nan 8.380 nan 0.000 0.459 62 Q N 0.938 120.689 119.800 -0.081 0.000 2.016 62 Q HA -0.008 4.333 4.340 0.002 0.000 0.200 62 Q C 1.991 177.920 176.000 -0.119 0.000 0.978 62 Q CA 1.017 56.799 55.803 -0.035 0.000 0.833 62 Q CB -0.094 28.661 28.738 0.028 0.000 0.895 62 Q HN 0.089 nan 8.270 nan 0.000 0.427 63 L N 1.335 122.247 121.223 -0.519 0.000 2.012 63 L HA -0.122 4.219 4.340 0.002 0.000 0.210 63 L C -0.936 175.866 176.870 -0.114 0.000 1.073 63 L CA 2.038 56.599 54.840 -0.466 0.000 0.748 63 L CB -1.176 40.357 42.059 -0.878 0.000 0.891 63 L HN 0.076 nan 8.230 nan 0.000 0.431 64 P HA -0.191 nan 4.420 nan 0.000 0.218 64 P C 1.437 178.736 177.300 -0.001 0.000 1.149 64 P CA 1.480 64.537 63.100 -0.070 0.000 0.817 64 P CB -0.032 31.615 31.700 -0.089 0.000 0.785 65 K N -0.778 119.645 120.400 0.038 0.000 2.025 65 K HA -0.142 4.179 4.320 0.002 0.000 0.207 65 K C 1.979 178.666 176.600 0.144 0.000 1.049 65 K CA 1.205 57.541 56.287 0.081 0.000 0.933 65 K CB -0.751 31.812 32.500 0.105 0.000 0.714 65 K HN 0.014 nan 8.250 nan 0.000 0.438 66 F N 1.037 121.023 119.950 0.059 0.000 2.269 66 F HA -0.077 4.451 4.527 0.001 0.000 0.301 66 F C 1.233 177.054 175.800 0.035 0.000 1.082 66 F CA 0.994 59.051 58.000 0.095 0.000 1.360 66 F CB 0.290 39.465 39.000 0.291 0.000 1.041 66 F HN 0.001 nan 8.300 nan 0.000 0.512 67 L N -0.537 120.671 121.223 -0.026 0.000 2.616 67 L HA 0.331 4.672 4.340 0.002 0.000 0.229 67 L C 1.387 178.186 176.870 -0.118 0.000 1.110 67 L CA 0.414 55.170 54.840 -0.140 0.000 0.884 67 L CB -0.434 41.594 42.059 -0.051 0.000 1.115 67 L HN 0.195 nan 8.230 nan 0.000 0.481 68 G N 1.652 110.406 108.800 -0.077 0.000 2.314 68 G HA2 -0.279 3.682 3.960 0.002 0.000 0.292 68 G HA3 -0.279 3.682 3.960 0.002 0.000 0.292 68 G C 0.067 174.932 174.900 -0.059 0.000 1.059 68 G CA 0.291 45.352 45.100 -0.065 0.000 0.982 68 G HN 0.505 nan 8.290 nan 0.000 0.505 69 C N -2.648 116.623 119.300 -0.048 0.000 3.154 69 C HA 0.859 5.320 4.460 0.002 0.000 0.312 69 C C 1.154 176.121 174.990 -0.038 0.000 1.349 69 C CA -0.231 58.759 59.018 -0.047 0.000 1.518 69 C CB 1.761 29.472 27.740 -0.048 0.000 1.934 69 C HN 0.188 nan 8.230 nan 0.000 0.462 70 D N 0.614 120.995 120.400 -0.032 0.000 2.085 70 D HA 0.043 4.683 4.640 0.002 0.000 0.199 70 D C 0.621 176.905 176.300 -0.028 0.000 0.981 70 D CA 1.689 55.675 54.000 -0.023 0.000 0.834 70 D CB -0.038 40.752 40.800 -0.016 0.000 0.992 70 D HN 0.512 nan 8.370 nan 0.000 0.457 71 V N 0.144 120.042 119.914 -0.026 0.000 2.628 71 V HA 0.739 4.859 4.120 0.002 0.000 0.306 71 V C -0.240 175.814 176.094 -0.066 0.000 1.045 71 V CA -0.935 61.339 62.300 -0.044 0.000 0.905 71 V CB 1.803 33.624 31.823 -0.004 0.000 0.997 71 V HN 0.226 nan 8.190 nan 0.000 0.436 72 A N 4.488 127.227 122.820 -0.136 0.000 2.475 72 A HA 0.994 5.315 4.320 0.002 0.000 0.301 72 A C -0.895 176.576 177.584 -0.188 0.000 1.059 72 A CA -0.794 51.154 52.037 -0.147 0.000 0.710 72 A CB 2.028 20.915 19.000 -0.189 0.000 1.288 72 A HN 0.627 nan 8.150 nan 0.000 0.408 73 R N 0.344 120.769 120.500 -0.125 0.000 2.808 73 R HA 0.633 4.974 4.340 0.002 0.000 0.272 73 R C -1.422 174.836 176.300 -0.070 0.000 0.995 73 R CA -0.747 55.289 56.100 -0.107 0.000 0.917 73 R CB 1.883 32.151 30.300 -0.053 0.000 1.217 73 R HN 0.489 nan 8.270 nan 0.000 0.471 74 V N 1.668 121.559 119.914 -0.038 0.000 2.472 74 V HA 0.511 4.632 4.120 0.002 0.000 0.290 74 V C 0.425 176.523 176.094 0.007 0.000 1.037 74 V CA -0.173 62.131 62.300 0.007 0.000 0.908 74 V CB 1.748 33.602 31.823 0.052 0.000 0.985 74 V HN 1.004 nan 8.190 nan 0.000 0.454 75 T N 0.804 115.365 114.554 0.012 0.000 2.864 75 T HA 0.373 4.724 4.350 0.002 0.000 0.289 75 T C 0.066 174.777 174.700 0.017 0.000 1.082 75 T CA -0.843 61.264 62.100 0.012 0.000 1.009 75 T CB 1.212 70.087 68.868 0.010 0.000 1.234 75 T HN 0.467 nan 8.240 nan 0.000 0.526 76 N N 0.689 119.398 118.700 0.014 0.000 2.878 76 N HA 0.480 5.220 4.740 0.002 0.000 0.282 76 N C 0.281 175.811 175.510 0.032 0.000 1.284 76 N CA -0.104 52.952 53.050 0.010 0.000 1.053 76 N CB -0.174 38.310 38.487 -0.005 0.000 1.382 76 N HN 1.077 nan 8.380 nan 0.000 0.529 77 G N -0.781 108.058 108.800 0.065 0.000 2.525 77 G HA2 0.013 3.974 3.960 0.002 0.000 0.685 77 G HA3 0.013 3.974 3.960 0.002 0.000 0.685 77 G C 0.450 175.365 174.900 0.026 0.000 1.285 77 G CA -0.494 44.673 45.100 0.111 0.000 0.849 77 G HN 0.179 nan 8.290 nan 0.000 0.653 78 A N 1.225 124.025 122.820 -0.033 0.000 1.940 78 A HA -0.071 4.250 4.320 0.002 0.000 0.219 78 A C 2.432 179.984 177.584 -0.055 0.000 1.176 78 A CA 2.514 54.504 52.037 -0.079 0.000 0.631 78 A CB -0.429 18.474 19.000 -0.162 0.000 0.814 78 A HN 1.516 nan 8.150 nan 0.000 0.446 79 R N -0.589 119.884 120.500 -0.044 0.000 2.120 79 R HA -0.108 4.233 4.340 0.002 0.000 0.234 79 R C 1.360 177.685 176.300 0.042 0.000 1.123 79 R CA 1.499 57.592 56.100 -0.011 0.000 0.975 79 R CB -0.513 29.784 30.300 -0.007 0.000 0.866 79 R HN 0.453 nan 8.270 nan 0.000 0.446 80 E N 1.424 121.648 120.200 0.039 0.000 2.106 80 E HA -0.107 4.244 4.350 0.002 0.000 0.192 80 E C 2.146 178.791 176.600 0.075 0.000 0.984 80 E CA 1.315 57.761 56.400 0.077 0.000 0.806 80 E CB -0.175 29.553 29.700 0.046 0.000 0.750 80 E HN 0.533 nan 8.360 nan 0.000 0.458 81 A N 1.932 124.763 122.820 0.018 0.000 1.898 81 A HA -0.190 4.131 4.320 0.002 0.000 0.216 81 A C 2.098 179.644 177.584 -0.063 0.000 1.181 81 A CA 1.442 53.466 52.037 -0.022 0.000 0.620 81 A CB -0.284 18.697 19.000 -0.032 0.000 0.819 81 A HN 0.092 nan 8.150 nan 0.000 0.442 82 K N -1.502 118.872 120.400 -0.043 0.000 2.025 82 K HA -0.090 4.231 4.320 0.002 0.000 0.207 82 K C 1.831 178.399 176.600 -0.054 0.000 1.049 82 K CA 1.550 57.792 56.287 -0.075 0.000 0.933 82 K CB -0.354 32.124 32.500 -0.036 0.000 0.714 82 K HN 0.536 nan 8.250 nan 0.000 0.438 83 F N 1.793 121.689 119.950 -0.089 0.000 2.134 83 F HA -0.214 4.313 4.527 0.001 0.000 0.299 83 F C 2.181 177.943 175.800 -0.063 0.000 1.097 83 F CA 1.306 59.263 58.000 -0.072 0.000 1.264 83 F CB -0.167 38.795 39.000 -0.063 0.000 1.001 83 F HN -0.017 nan 8.300 nan 0.000 0.479 84 A N 0.136 122.848 122.820 -0.181 0.000 1.917 84 A HA -0.234 4.087 4.320 0.002 0.000 0.219 84 A C 2.325 179.730 177.584 -0.297 0.000 1.182 84 A CA 2.390 54.283 52.037 -0.240 0.000 0.633 84 A CB -1.617 17.334 19.000 -0.082 0.000 0.819 84 A HN 0.544 nan 8.150 nan 0.000 0.448 85 V N -1.828 117.876 119.914 -0.349 0.000 2.649 85 V HA -0.133 3.988 4.120 0.002 0.000 0.248 85 V C 2.178 178.016 176.094 -0.427 0.000 1.054 85 V CA 2.077 64.091 62.300 -0.476 0.000 1.073 85 V CB -0.545 30.720 31.823 -0.931 0.000 0.699 85 V HN 0.520 nan 8.190 nan 0.000 0.463 86 M N 0.205 119.576 119.600 -0.381 0.000 2.108 86 M HA -0.154 4.327 4.480 0.002 0.000 0.261 86 M C 2.254 178.375 176.300 -0.299 0.000 1.066 86 M CA 2.601 57.722 55.300 -0.299 0.000 1.107 86 M CB -0.679 31.792 32.600 -0.214 0.000 1.356 86 M HN 0.654 nan 8.290 nan 0.000 0.406 87 H N -0.179 118.544 119.070 -0.577 0.000 2.389 87 H HA -0.038 4.519 4.556 0.001 0.000 0.299 87 H C 1.942 177.097 175.328 -0.289 0.000 1.081 87 H CA 2.003 57.731 56.048 -0.533 0.000 1.345 87 H CB 0.119 29.319 29.762 -0.938 0.000 1.393 87 H HN 0.206 nan 8.280 nan 0.000 0.520 88 S N -0.448 115.101 115.700 -0.252 0.000 2.428 88 S HA -0.027 4.444 4.470 0.002 0.000 0.230 88 S C 1.510 176.038 174.600 -0.120 0.000 1.014 88 S CA 0.891 58.989 58.200 -0.170 0.000 0.957 88 S CB 0.063 63.222 63.200 -0.068 0.000 0.784 88 S HN 0.246 nan 8.310 nan 0.000 0.499 89 L N 0.775 121.913 121.223 -0.142 0.000 2.554 89 L HA 0.423 4.764 4.340 0.002 0.000 0.225 89 L C 1.091 177.918 176.870 -0.072 0.000 1.104 89 L CA -0.060 54.743 54.840 -0.061 0.000 0.866 89 L CB -0.991 41.015 42.059 -0.087 0.000 1.047 89 L HN 0.119 nan 8.230 nan 0.000 0.468 90 A N 0.389 123.128 122.820 -0.135 0.000 2.520 90 A HA 0.337 4.658 4.320 0.002 0.000 0.235 90 A C 0.336 177.867 177.584 -0.087 0.000 1.065 90 A CA 0.392 52.360 52.037 -0.115 0.000 0.764 90 A CB 0.056 18.969 19.000 -0.144 0.000 1.002 90 A HN 0.268 nan 8.150 nan 0.000 0.502 91 K N 0.231 120.597 120.400 -0.057 0.000 2.482 91 K HA 0.385 4.706 4.320 0.002 0.000 0.257 91 K C -0.900 175.676 176.600 -0.039 0.000 0.969 91 K CA -1.146 55.120 56.287 -0.035 0.000 0.842 91 K CB 1.720 34.219 32.500 -0.002 0.000 1.359 91 K HN 0.573 nan 8.250 nan 0.000 0.441 92 K N 1.795 122.178 120.400 -0.029 0.000 2.484 92 K HA -0.087 4.234 4.320 0.002 0.000 0.280 92 K C -0.443 176.139 176.600 -0.031 0.000 1.013 92 K CA 1.048 57.316 56.287 -0.031 0.000 1.029 92 K CB -0.056 32.434 32.500 -0.017 0.000 0.902 92 K HN 0.602 nan 8.250 nan 0.000 0.481 93 D N 0.496 120.857 120.400 -0.066 0.000 3.070 93 D HA -0.254 4.387 4.640 0.002 0.000 0.220 93 D C -0.310 175.931 176.300 -0.099 0.000 1.176 93 D CA 1.423 55.368 54.000 -0.092 0.000 0.924 93 D CB -1.197 39.593 40.800 -0.017 0.000 1.124 93 D HN 0.644 nan 8.370 nan 0.000 0.411 94 A N -0.901 121.873 122.820 -0.077 0.000 2.280 94 A HA 0.470 4.791 4.320 0.002 0.000 0.268 94 A C -0.039 177.456 177.584 -0.149 0.000 1.111 94 A CA -0.018 52.028 52.037 0.014 0.000 0.814 94 A CB 0.524 19.545 19.000 0.036 0.000 1.093 94 A HN 0.168 nan 8.150 nan 0.000 0.498 95 W N -1.534 119.745 121.300 -0.035 0.000 2.719 95 W HA 0.566 5.226 4.660 0.001 0.000 0.352 95 W C -0.384 176.101 176.519 -0.058 0.000 1.085 95 W CA -0.464 56.851 57.345 -0.050 0.000 1.187 95 W CB 1.797 31.229 29.460 -0.047 0.000 1.417 95 W HN 0.508 nan 8.180 nan 0.000 0.557 96 V N 3.899 123.905 119.914 0.153 0.000 2.656 96 V HA 0.791 4.912 4.120 0.002 0.000 0.307 96 V C -1.369 174.774 176.094 0.082 0.000 1.051 96 V CA -1.077 61.263 62.300 0.068 0.000 0.893 96 V CB 1.724 33.530 31.823 -0.029 0.000 0.999 96 V HN 0.470 nan 8.190 nan 0.000 0.426 97 V N 6.873 126.806 119.914 0.031 0.000 2.448 97 V HA 0.812 4.933 4.120 0.002 0.000 0.295 97 V C -0.553 175.495 176.094 -0.077 0.000 1.025 97 V CA -0.513 61.753 62.300 -0.058 0.000 0.859 97 V CB 1.416 33.124 31.823 -0.192 0.000 0.988 97 V HN 1.124 nan 8.190 nan 0.000 0.431 98 M N 3.428 122.983 119.600 -0.075 0.000 2.619 98 M HA 0.649 5.130 4.480 0.002 0.000 0.297 98 M C -0.887 175.391 176.300 -0.036 0.000 1.229 98 M CA -0.746 54.552 55.300 -0.002 0.000 0.860 98 M CB 2.180 34.810 32.600 0.049 0.000 1.741 98 M HN 0.770 nan 8.290 nan 0.000 0.462 99 D N 0.945 121.384 120.400 0.065 0.000 2.399 99 D HA -0.010 4.631 4.640 0.002 0.000 0.241 99 D C 0.242 176.575 176.300 0.055 0.000 1.133 99 D CA -0.075 53.963 54.000 0.065 0.000 0.890 99 D CB 1.443 42.348 40.800 0.175 0.000 1.201 99 D HN 0.972 nan 8.370 nan 0.000 0.432 100 E N 0.965 121.187 120.200 0.038 0.000 2.160 100 E HA -0.229 4.122 4.350 0.002 0.000 0.195 100 E C 0.681 177.287 176.600 0.011 0.000 0.991 100 E CA 0.835 57.251 56.400 0.026 0.000 0.810 100 E CB 0.064 29.777 29.700 0.020 0.000 0.742 100 E HN 0.362 nan 8.360 nan 0.000 0.466 101 N N 0.773 119.492 118.700 0.032 0.000 2.515 101 N HA -0.026 4.715 4.740 0.002 0.000 0.191 101 N C 0.220 175.715 175.510 -0.024 0.000 1.182 101 N CA 0.537 53.578 53.050 -0.015 0.000 0.879 101 N CB -0.791 37.721 38.487 0.041 0.000 0.984 101 N HN 0.309 nan 8.380 nan 0.000 0.453 102 C N 0.268 119.583 119.300 0.025 0.000 2.727 102 C HA 0.139 4.600 4.460 0.002 0.000 0.401 102 C C 1.098 176.112 174.990 0.039 0.000 1.294 102 C CA -1.333 57.719 59.018 0.057 0.000 2.134 102 C CB -0.125 27.672 27.740 0.095 0.000 2.724 102 C HN 0.426 nan 8.230 nan 0.000 0.677 103 H N 2.428 121.474 119.070 -0.040 0.000 2.652 103 H HA 0.095 4.652 4.556 0.002 0.000 0.349 103 H C 0.896 176.174 175.328 -0.084 0.000 1.099 103 H CA 0.538 56.524 56.048 -0.102 0.000 1.417 103 H CB 0.617 30.277 29.762 -0.169 0.000 1.457 103 H HN 0.958 nan 8.280 nan 0.000 0.568 104 Y N 2.889 122.915 120.300 -0.456 0.000 2.298 104 Y HA -0.270 4.282 4.550 0.002 0.000 0.287 104 Y C 2.225 178.137 175.900 0.020 0.000 1.164 104 Y CA 1.322 59.299 58.100 -0.206 0.000 1.229 104 Y CB -0.846 37.447 38.460 -0.278 0.000 0.977 104 Y HN 0.441 nan 8.280 nan 0.000 0.538 105 S N -0.899 114.534 115.700 -0.444 0.000 2.423 105 S HA -0.151 4.320 4.470 0.002 0.000 0.231 105 S C 1.998 176.646 174.600 0.080 0.000 1.014 105 S CA 0.939 59.102 58.200 -0.062 0.000 0.965 105 S CB -0.877 62.276 63.200 -0.080 0.000 0.785 105 S HN 0.477 nan 8.310 nan 0.000 0.495 106 S N 0.367 116.127 115.700 0.098 0.000 2.383 106 S HA 0.031 4.502 4.470 0.002 0.000 0.227 106 S C 1.456 176.119 174.600 0.105 0.000 1.026 106 S CA 1.059 59.310 58.200 0.085 0.000 0.981 106 S CB -0.520 62.732 63.200 0.087 0.000 0.818 106 S HN 0.707 nan 8.310 nan 0.000 0.472 107 Y N 1.628 121.950 120.300 0.037 0.000 2.184 107 Y HA -0.072 4.479 4.550 0.001 0.000 0.290 107 Y C 2.228 178.158 175.900 0.051 0.000 1.129 107 Y CA 1.077 59.199 58.100 0.038 0.000 1.144 107 Y CB -0.244 38.237 38.460 0.035 0.000 0.995 107 Y HN -0.003 nan 8.280 nan 0.000 0.513 108 V N 0.244 120.342 119.914 0.307 0.000 2.515 108 V HA -0.310 3.811 4.120 0.002 0.000 0.250 108 V C 2.529 178.682 176.094 0.098 0.000 1.058 108 V CA 1.541 63.965 62.300 0.207 0.000 1.064 108 V CB -1.343 30.620 31.823 0.232 0.000 0.675 108 V HN 0.562 nan 8.190 nan 0.000 0.461 109 A N 0.159 123.041 122.820 0.103 0.000 1.902 109 A HA -0.139 4.182 4.320 0.002 0.000 0.217 109 A C 2.440 180.115 177.584 0.152 0.000 1.181 109 A CA 2.092 54.218 52.037 0.149 0.000 0.623 109 A CB -0.741 18.349 19.000 0.150 0.000 0.818 109 A HN 0.562 nan 8.150 nan 0.000 0.443 110 A N -0.393 122.431 122.820 0.007 0.000 1.902 110 A HA -0.157 4.163 4.320 0.002 0.000 0.217 110 A C 1.944 179.472 177.584 -0.093 0.000 1.181 110 A CA 1.591 53.577 52.037 -0.085 0.000 0.623 110 A CB -0.504 18.360 19.000 -0.227 0.000 0.818 110 A HN 0.635 nan 8.150 nan 0.000 0.443 111 E N -0.776 119.358 120.200 -0.110 0.000 2.031 111 E HA -0.244 4.107 4.350 0.002 0.000 0.193 111 E C 2.285 178.889 176.600 0.007 0.000 0.994 111 E CA 1.387 57.745 56.400 -0.070 0.000 0.800 111 E CB -0.209 29.487 29.700 -0.007 0.000 0.752 111 E HN 0.605 nan 8.360 nan 0.000 0.447 112 R N 0.714 121.243 120.500 0.049 0.000 2.170 112 R HA -0.144 4.197 4.340 0.002 0.000 0.242 112 R C 1.857 178.326 176.300 0.283 0.000 1.145 112 R CA 1.388 57.534 56.100 0.077 0.000 0.984 112 R CB -0.126 30.103 30.300 -0.118 0.000 0.869 112 R HN 0.117 nan 8.270 nan 0.000 0.455 113 A N -0.484 122.519 122.820 0.305 0.000 2.251 113 A HA 0.245 4.566 4.320 0.002 0.000 0.209 113 A C 1.298 178.929 177.584 0.079 0.000 1.187 113 A CA 0.540 52.724 52.037 0.245 0.000 0.823 113 A CB -0.233 18.808 19.000 0.068 0.000 0.846 113 A HN 0.550 nan 8.150 nan 0.000 0.486 114 G N -0.865 107.952 108.800 0.029 0.000 2.198 114 G HA2 -0.210 3.751 3.960 0.002 0.000 0.257 114 G HA3 -0.210 3.751 3.960 0.002 0.000 0.257 114 G C -0.053 174.778 174.900 -0.115 0.000 1.042 114 G CA 0.476 45.553 45.100 -0.039 0.000 0.791 114 G HN 0.450 nan 8.290 nan 0.000 0.502 115 L N -0.146 120.985 121.223 -0.154 0.000 2.352 115 L HA 0.481 4.822 4.340 0.002 0.000 0.269 115 L C 0.436 177.080 176.870 -0.377 0.000 1.034 115 L CA -1.284 53.409 54.840 -0.244 0.000 0.806 115 L CB 0.926 42.869 42.059 -0.194 0.000 1.244 115 L HN 0.036 nan 8.230 nan 0.000 0.447 116 N N 2.008 120.332 118.700 -0.627 0.000 2.529 116 N HA 0.433 5.174 4.740 0.002 0.000 0.278 116 N C -0.755 174.401 175.510 -0.591 0.000 1.146 116 N CA -0.111 52.370 53.050 -0.948 0.000 0.980 116 N CB 1.654 38.780 38.487 -2.267 0.000 1.124 116 N HN 0.357 nan 8.380 nan 0.000 0.458 117 I N 1.047 121.408 120.570 -0.350 0.000 2.378 117 I HA 0.437 4.607 4.170 0.002 0.000 0.291 117 I C -0.056 176.185 176.117 0.205 0.000 0.992 117 I CA -0.816 60.431 61.300 -0.087 0.000 1.154 117 I CB 1.682 39.498 38.000 -0.307 0.000 1.315 117 I HN 0.377 nan 8.210 nan 0.000 0.448 118 A N 7.081 130.055 122.820 0.256 0.000 2.330 118 A HA 0.758 5.079 4.320 0.002 0.000 0.313 118 A C -1.090 176.523 177.584 0.048 0.000 1.124 118 A CA -0.498 51.654 52.037 0.192 0.000 0.774 118 A CB 0.906 19.979 19.000 0.122 0.000 1.198 118 A HN 0.485 nan 8.150 nan 0.000 0.465 119 L N 2.998 124.245 121.223 0.041 0.000 2.275 119 L HA 0.385 4.726 4.340 0.002 0.000 0.288 119 L C 0.477 177.301 176.870 -0.078 0.000 1.046 119 L CA -0.374 54.466 54.840 -0.001 0.000 0.805 119 L CB 1.183 43.274 42.059 0.053 0.000 1.193 119 L HN 0.591 nan 8.230 nan 0.000 0.426 120 V N 6.572 126.388 119.914 -0.164 0.000 2.488 120 V HA 0.501 4.622 4.120 0.002 0.000 0.277 120 V C -2.040 174.018 176.094 -0.060 0.000 1.046 120 V CA -1.312 60.877 62.300 -0.186 0.000 0.986 120 V CB 1.028 32.623 31.823 -0.380 0.000 0.989 120 V HN 0.716 nan 8.190 nan 0.000 0.475 121 P HA 0.251 nan 4.420 nan 0.000 0.272 121 P C -1.037 176.290 177.300 0.046 0.000 1.223 121 P CA -0.350 62.758 63.100 0.013 0.000 0.784 121 P CB 0.751 32.457 31.700 0.010 0.000 0.923 122 K N 0.380 120.822 120.400 0.071 0.000 2.095 122 K HA 0.466 4.787 4.320 0.002 0.000 0.252 122 K C 0.015 176.682 176.600 0.112 0.000 0.977 122 K CA -0.790 55.562 56.287 0.108 0.000 0.900 122 K CB 0.209 32.796 32.500 0.145 0.000 1.060 122 K HN 0.187 nan 8.250 nan 0.000 0.449 123 T N 1.532 116.149 114.554 0.104 0.000 2.855 123 T HA -0.023 4.328 4.350 0.002 0.000 0.314 123 T C -0.038 174.711 174.700 0.082 0.000 1.077 123 T CA -0.007 62.133 62.100 0.067 0.000 1.095 123 T CB 0.382 69.271 68.868 0.035 0.000 0.987 123 T HN 0.506 nan 8.240 nan 0.000 0.546 124 D N -0.060 120.355 120.400 0.026 0.000 2.371 124 D HA 0.085 4.725 4.640 0.002 0.000 0.242 124 D C -0.053 176.089 176.300 -0.264 0.000 1.218 124 D CA -0.188 53.809 54.000 -0.005 0.000 0.945 124 D CB 0.433 41.241 40.800 0.013 0.000 1.137 124 D HN 0.544 nan 8.370 nan 0.000 0.464 125 Y N 1.552 121.499 120.300 -0.590 0.000 2.903 125 Y HA -0.058 4.493 4.550 0.001 0.000 0.338 125 Y C -1.037 174.604 175.900 -0.432 0.000 1.265 125 Y CA -0.949 56.640 58.100 -0.851 0.000 1.532 125 Y CB 0.841 39.034 38.460 -0.444 0.000 1.293 125 Y HN 0.271 nan 8.280 nan 0.000 0.609 126 P HA -0.003 nan 4.420 nan 0.000 0.235 126 P C 0.072 176.989 177.300 -0.639 0.000 1.177 126 P CA 1.137 63.883 63.100 -0.591 0.000 0.785 126 P CB 0.385 31.960 31.700 -0.208 0.000 0.885 127 D N -0.271 119.884 120.400 -0.408 0.000 2.084 127 D HA -0.176 4.465 4.640 0.002 0.000 0.194 127 D C 0.020 176.203 176.300 -0.195 0.000 0.990 127 D CA 0.904 54.756 54.000 -0.246 0.000 0.826 127 D CB -0.940 39.792 40.800 -0.114 0.000 0.971 127 D HN -0.018 nan 8.370 nan 0.000 0.453 128 Y N -0.305 119.880 120.300 -0.192 0.000 3.305 128 Y HA -0.185 4.366 4.550 0.002 0.000 0.212 128 Y C 0.168 176.019 175.900 -0.081 0.000 1.248 128 Y CA -0.193 57.772 58.100 -0.225 0.000 1.359 128 Y CB -2.289 35.774 38.460 -0.661 0.000 1.407 128 Y HN 0.098 nan 8.280 nan 0.000 0.572 129 A N 0.176 123.059 122.820 0.105 0.000 2.282 129 A HA 0.801 5.122 4.320 0.002 0.000 0.319 129 A C -0.023 177.632 177.584 0.117 0.000 1.121 129 A CA -0.679 51.420 52.037 0.104 0.000 0.836 129 A CB 0.862 19.901 19.000 0.066 0.000 1.146 129 A HN 0.199 nan 8.150 nan 0.000 0.494 130 I N 2.404 123.051 120.570 0.129 0.000 2.330 130 I HA 0.305 4.476 4.170 0.002 0.000 0.289 130 I C 0.621 176.823 176.117 0.142 0.000 1.001 130 I CA 0.119 61.511 61.300 0.154 0.000 1.193 130 I CB 0.575 38.691 38.000 0.195 0.000 1.345 130 I HN 0.751 nan 8.210 nan 0.000 0.461 131 T N 3.778 118.415 114.554 0.137 0.000 2.895 131 T HA 0.459 4.810 4.350 0.002 0.000 0.283 131 T C -1.982 172.799 174.700 0.136 0.000 1.014 131 T CA -1.945 60.222 62.100 0.110 0.000 1.037 131 T CB 2.002 70.920 68.868 0.083 0.000 1.006 131 T HN 0.218 nan 8.240 nan 0.000 0.468 132 P HA -0.100 nan 4.420 nan 0.000 0.217 132 P C 1.086 178.463 177.300 0.128 0.000 1.148 132 P CA 1.051 64.198 63.100 0.078 0.000 0.828 132 P CB 0.132 31.851 31.700 0.032 0.000 0.783 133 E N -1.001 119.260 120.200 0.102 0.000 2.047 133 E HA -0.126 4.225 4.350 0.002 0.000 0.191 133 E C 1.895 178.551 176.600 0.093 0.000 0.987 133 E CA 0.963 57.418 56.400 0.092 0.000 0.799 133 E CB -0.869 28.870 29.700 0.064 0.000 0.752 133 E HN 0.190 nan 8.360 nan 0.000 0.449 134 N N -0.359 118.398 118.700 0.095 0.000 2.309 134 N HA -0.092 4.649 4.740 0.002 0.000 0.182 134 N C 1.428 176.973 175.510 0.057 0.000 1.018 134 N CA 0.518 53.605 53.050 0.061 0.000 0.876 134 N CB -0.155 38.365 38.487 0.055 0.000 0.972 134 N HN 0.096 nan 8.380 nan 0.000 0.434 135 F N 1.808 121.750 119.950 -0.014 0.000 2.084 135 F HA -0.084 4.445 4.527 0.002 0.000 0.296 135 F C 2.290 178.034 175.800 -0.093 0.000 1.111 135 F CA 1.288 59.266 58.000 -0.037 0.000 1.224 135 F CB -0.511 38.480 39.000 -0.016 0.000 0.991 135 F HN 0.005 nan 8.300 nan 0.000 0.471 136 A N -0.178 122.761 122.820 0.198 0.000 1.892 136 A HA -0.304 4.017 4.320 0.002 0.000 0.218 136 A C 2.123 179.637 177.584 -0.116 0.000 1.188 136 A CA 2.136 54.191 52.037 0.028 0.000 0.631 136 A CB -1.076 18.035 19.000 0.186 0.000 0.822 136 A HN 0.580 nan 8.150 nan 0.000 0.447 137 Q N -1.136 118.646 119.800 -0.030 0.000 2.077 137 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 137 Q C 2.280 178.199 176.000 -0.134 0.000 0.989 137 Q CA 2.196 57.966 55.803 -0.055 0.000 0.853 137 Q CB -0.481 28.242 28.738 -0.025 0.000 0.907 137 Q HN 0.724 nan 8.270 nan 0.000 0.418 138 T N 1.148 115.601 114.554 -0.169 0.000 2.746 138 T HA -0.138 4.213 4.350 0.002 0.000 0.267 138 T C 1.854 176.387 174.700 -0.278 0.000 1.039 138 T CA 1.060 63.024 62.100 -0.227 0.000 1.142 138 T CB -0.213 68.478 68.868 -0.295 0.000 0.866 138 T HN 0.200 nan 8.240 nan 0.000 0.444 139 I N 0.931 121.297 120.570 -0.340 0.000 2.127 139 I HA -0.183 3.988 4.170 0.002 0.000 0.241 139 I C 2.902 178.793 176.117 -0.376 0.000 1.075 139 I CA 1.476 62.544 61.300 -0.387 0.000 1.334 139 I CB -0.383 37.282 38.000 -0.558 0.000 1.040 139 I HN 0.312 nan 8.210 nan 0.000 0.405 140 E N 1.275 121.220 120.200 -0.425 0.000 2.097 140 E HA -0.288 4.062 4.350 0.002 0.000 0.196 140 E C 1.931 178.453 176.600 -0.130 0.000 1.000 140 E CA 1.776 58.074 56.400 -0.171 0.000 0.804 140 E CB -0.035 29.662 29.700 -0.006 0.000 0.740 140 E HN 0.549 nan 8.360 nan 0.000 0.454 141 E N -0.578 119.526 120.200 -0.160 0.000 2.150 141 E HA -0.099 4.252 4.350 0.002 0.000 0.193 141 E C 2.052 178.502 176.600 -0.250 0.000 0.985 141 E CA 1.499 57.801 56.400 -0.164 0.000 0.814 141 E CB 0.054 29.665 29.700 -0.149 0.000 0.752 141 E HN 0.242 nan 8.360 nan 0.000 0.466 142 T N 0.979 115.348 114.554 -0.309 0.000 2.812 142 T HA -0.079 4.272 4.350 0.002 0.000 0.264 142 T C 1.562 175.997 174.700 -0.442 0.000 1.042 142 T CA 0.719 62.529 62.100 -0.484 0.000 1.140 142 T CB -0.047 68.574 68.868 -0.412 0.000 0.870 142 T HN 0.052 nan 8.240 nan 0.000 0.445 143 K N 0.760 121.010 120.400 -0.249 0.000 2.362 143 K HA -0.125 4.196 4.320 0.002 0.000 0.202 143 K C 2.115 178.629 176.600 -0.142 0.000 1.045 143 K CA 0.936 57.137 56.287 -0.144 0.000 0.936 143 K CB -0.060 32.417 32.500 -0.039 0.000 0.747 143 K HN 0.112 nan 8.250 nan 0.000 0.467 144 K N 0.531 120.822 120.400 -0.183 0.000 2.167 144 K HA -0.024 4.297 4.320 0.002 0.000 0.203 144 K C 1.587 178.084 176.600 -0.172 0.000 1.052 144 K CA 0.961 57.163 56.287 -0.142 0.000 0.956 144 K CB 0.204 32.625 32.500 -0.131 0.000 0.735 144 K HN -0.010 nan 8.250 nan 0.000 0.451 145 R N -1.050 119.256 120.500 -0.323 0.000 2.300 145 R HA 0.269 4.610 4.340 0.002 0.000 0.199 145 R C 0.297 176.508 176.300 -0.149 0.000 0.920 145 R CA 0.372 56.283 56.100 -0.316 0.000 1.046 145 R CB 1.021 30.937 30.300 -0.639 0.000 0.984 145 R HN 0.235 nan 8.270 nan 0.000 0.493 146 G N -0.178 108.533 108.800 -0.148 0.000 2.356 146 G HA2 -0.093 3.868 3.960 0.002 0.000 0.288 146 G HA3 -0.093 3.868 3.960 0.002 0.000 0.288 146 G C -1.676 173.278 174.900 0.090 0.000 1.302 146 G CA -0.972 44.182 45.100 0.091 0.000 0.887 146 G HN 0.056 nan 8.290 nan 0.000 0.521 147 E N -0.674 119.638 120.200 0.187 0.000 2.338 147 E HA 0.406 4.757 4.350 0.002 0.000 0.272 147 E C -0.473 176.248 176.600 0.202 0.000 1.029 147 E CA -0.432 56.055 56.400 0.145 0.000 0.872 147 E CB 1.608 31.378 29.700 0.117 0.000 1.015 147 E HN 0.724 nan 8.360 nan 0.000 0.417 148 V N 6.776 126.769 119.914 0.132 0.000 2.311 148 V HA 0.104 4.225 4.120 0.002 0.000 0.275 148 V C 0.660 176.823 176.094 0.116 0.000 1.022 148 V CA -0.219 62.165 62.300 0.141 0.000 0.830 148 V CB 1.012 32.875 31.823 0.067 0.000 1.012 148 V HN 0.638 nan 8.190 nan 0.000 0.452 149 V N 4.740 124.718 119.914 0.106 0.000 3.406 149 V HA 0.454 4.575 4.120 0.002 0.000 0.263 149 V C 0.232 176.355 176.094 0.048 0.000 1.172 149 V CA 0.718 63.064 62.300 0.078 0.000 1.140 149 V CB -0.025 31.827 31.823 0.048 0.000 0.784 149 V HN 0.693 nan 8.190 nan 0.000 0.467 150 L N 0.034 121.282 121.223 0.042 0.000 2.672 150 L HA 0.830 5.171 4.340 0.002 0.000 0.256 150 L C -0.843 176.056 176.870 0.049 0.000 0.946 150 L CA 0.142 54.991 54.840 0.015 0.000 0.889 150 L CB 1.553 43.572 42.059 -0.067 0.000 1.441 150 L HN 0.202 nan 8.230 nan 0.000 0.418 151 A N 3.189 126.059 122.820 0.084 0.000 2.354 151 A HA 0.953 5.274 4.320 0.002 0.000 0.321 151 A C -1.861 175.819 177.584 0.161 0.000 1.125 151 A CA -0.508 51.629 52.037 0.168 0.000 0.799 151 A CB 1.703 20.891 19.000 0.312 0.000 1.293 151 A HN 1.327 nan 8.150 nan 0.000 0.452 152 L N 1.611 122.977 121.223 0.239 0.000 2.505 152 L HA 0.761 5.102 4.340 0.002 0.000 0.266 152 L C -1.755 175.268 176.870 0.255 0.000 0.954 152 L CA -0.777 54.164 54.840 0.170 0.000 0.852 152 L CB 1.278 43.380 42.059 0.072 0.000 1.282 152 L HN 0.574 nan 8.230 nan 0.000 0.403 153 I N 1.863 122.532 120.570 0.164 0.000 2.530 153 I HA 0.764 4.935 4.170 0.002 0.000 0.297 153 I C 0.572 176.764 176.117 0.125 0.000 1.011 153 I CA -0.664 60.740 61.300 0.175 0.000 1.107 153 I CB 1.774 39.806 38.000 0.054 0.000 1.285 153 I HN 0.728 nan 8.210 nan 0.000 0.436 154 T N 2.549 117.184 114.554 0.135 0.000 2.799 154 T HA 0.574 4.925 4.350 0.002 0.000 0.286 154 T C -1.106 173.687 174.700 0.156 0.000 0.973 154 T CA -0.323 61.845 62.100 0.112 0.000 1.035 154 T CB 0.473 69.389 68.868 0.080 0.000 0.932 154 T HN 0.646 nan 8.240 nan 0.000 0.469 155 Y N 6.526 126.813 120.300 -0.023 0.000 2.535 155 Y HA 0.457 5.008 4.550 0.001 0.000 0.341 155 Y C -2.848 173.017 175.900 -0.059 0.000 1.041 155 Y CA -2.186 55.888 58.100 -0.043 0.000 1.307 155 Y CB 1.845 40.276 38.460 -0.048 0.000 1.095 155 Y HN 0.593 nan 8.280 nan 0.000 0.534 156 P HA 0.160 nan 4.420 nan 0.000 0.283 156 P C -0.905 176.307 177.300 -0.147 0.000 1.278 156 P CA -0.350 62.568 63.100 -0.303 0.000 0.834 156 P CB 1.684 33.048 31.700 -0.560 0.000 1.150 157 D N -0.876 119.456 120.400 -0.114 0.000 2.372 157 D HA 0.028 4.669 4.640 0.002 0.000 0.243 157 D C 0.977 177.157 176.300 -0.200 0.000 1.121 157 D CA -0.335 53.609 54.000 -0.094 0.000 0.898 157 D CB 0.594 41.346 40.800 -0.081 0.000 1.202 157 D HN 0.486 nan 8.370 nan 0.000 0.428 158 G N 1.353 110.074 108.800 -0.132 0.000 3.181 158 G HA2 -0.116 3.845 3.960 0.002 0.000 0.219 158 G HA3 -0.116 3.845 3.960 0.002 0.000 0.219 158 G C 0.882 175.607 174.900 -0.292 0.000 1.182 158 G CA -0.231 44.755 45.100 -0.191 0.000 0.791 158 G HN 0.483 nan 8.290 nan 0.000 0.537 159 N N -0.304 118.097 118.700 -0.498 0.000 2.508 159 N HA 0.042 4.783 4.740 0.002 0.000 0.186 159 N C 0.990 176.035 175.510 -0.776 0.000 1.034 159 N CA 0.679 53.235 53.050 -0.823 0.000 0.885 159 N CB 0.094 37.713 38.487 -1.446 0.000 1.135 159 N HN 0.337 nan 8.380 nan 0.000 0.435 160 Y N -0.170 120.011 120.300 -0.199 0.000 2.498 160 Y HA 0.392 4.943 4.550 0.001 0.000 0.259 160 Y C 1.587 177.536 175.900 0.081 0.000 1.086 160 Y CA -0.145 57.928 58.100 -0.045 0.000 1.287 160 Y CB -0.154 38.303 38.460 -0.005 0.000 1.146 160 Y HN 0.109 nan 8.280 nan 0.000 0.523 161 G N 0.996 109.815 108.800 0.032 0.000 2.147 161 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 161 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 161 G C -0.316 174.533 174.900 -0.084 0.000 1.005 161 G CA -0.064 44.998 45.100 -0.062 0.000 0.713 161 G HN 0.252 nan 8.290 nan 0.000 0.515 162 N N -0.055 118.655 118.700 0.015 0.000 2.514 162 N HA 0.440 5.181 4.740 0.002 0.000 0.277 162 N C 0.363 175.819 175.510 -0.091 0.000 1.126 162 N CA -0.161 52.880 53.050 -0.015 0.000 0.978 162 N CB 1.137 39.692 38.487 0.113 0.000 1.106 162 N HN 0.244 nan 8.380 nan 0.000 0.461 163 L N 4.298 125.456 121.223 -0.107 0.000 2.272 163 L HA 0.329 4.670 4.340 0.002 0.000 0.284 163 L C -1.693 175.220 176.870 0.071 0.000 1.045 163 L CA -1.509 53.263 54.840 -0.114 0.000 0.842 163 L CB 0.986 42.953 42.059 -0.153 0.000 1.224 163 L HN 0.272 nan 8.230 nan 0.000 0.430 164 P HA 0.008 nan 4.420 nan 0.000 0.274 164 P C -0.689 176.714 177.300 0.172 0.000 1.260 164 P CA -0.458 62.731 63.100 0.148 0.000 0.793 164 P CB 0.970 32.754 31.700 0.141 0.000 1.048 165 D N 0.305 120.755 120.400 0.084 0.000 2.517 165 D HA 0.062 4.702 4.640 0.002 0.000 0.220 165 D C 1.379 177.651 176.300 -0.045 0.000 1.158 165 D CA -0.318 53.707 54.000 0.041 0.000 0.992 165 D CB -0.270 40.543 40.800 0.022 0.000 1.058 165 D HN 0.029 nan 8.370 nan 0.000 0.516 166 V N 2.107 121.957 119.914 -0.107 0.000 2.332 166 V HA -0.200 3.921 4.120 0.002 0.000 0.248 166 V C 2.421 178.383 176.094 -0.220 0.000 1.055 166 V CA 0.919 63.062 62.300 -0.262 0.000 1.038 166 V CB -0.594 30.894 31.823 -0.560 0.000 0.651 166 V HN 0.277 nan 8.190 nan 0.000 0.450 167 K N 0.888 121.185 120.400 -0.172 0.000 2.059 167 K HA -0.263 4.058 4.320 0.002 0.000 0.212 167 K C 2.294 178.833 176.600 -0.102 0.000 1.050 167 K CA 2.490 58.703 56.287 -0.124 0.000 0.927 167 K CB -0.383 32.070 32.500 -0.079 0.000 0.714 167 K HN 0.594 nan 8.250 nan 0.000 0.447 168 K N 0.100 120.449 120.400 -0.085 0.000 2.103 168 K HA 0.056 4.376 4.320 0.002 0.000 0.204 168 K C 2.210 178.749 176.600 -0.101 0.000 1.052 168 K CA 0.667 56.915 56.287 -0.066 0.000 0.945 168 K CB 0.021 32.500 32.500 -0.035 0.000 0.722 168 K HN 0.072 nan 8.250 nan 0.000 0.443 169 I N 0.499 120.964 120.570 -0.176 0.000 2.315 169 I HA -0.224 3.947 4.170 0.002 0.000 0.248 169 I C 2.264 178.206 176.117 -0.292 0.000 1.117 169 I CA 0.895 61.999 61.300 -0.328 0.000 1.404 169 I CB -0.228 37.450 38.000 -0.537 0.000 1.071 169 I HN 0.200 nan 8.210 nan 0.000 0.419 170 A N 0.637 123.327 122.820 -0.217 0.000 1.877 170 A HA -0.238 4.083 4.320 0.002 0.000 0.216 170 A C 2.229 179.765 177.584 -0.081 0.000 1.186 170 A CA 1.676 53.622 52.037 -0.152 0.000 0.620 170 A CB -0.386 18.529 19.000 -0.142 0.000 0.822 170 A HN 0.151 nan 8.150 nan 0.000 0.443 171 K N -0.260 120.101 120.400 -0.065 0.000 2.032 171 K HA -0.063 4.258 4.320 0.002 0.000 0.209 171 K C 1.856 178.466 176.600 0.016 0.000 1.048 171 K CA 1.344 57.616 56.287 -0.025 0.000 0.927 171 K CB -0.977 31.509 32.500 -0.024 0.000 0.712 171 K HN 0.261 nan 8.250 nan 0.000 0.441 172 V N 0.241 120.171 119.914 0.027 0.000 2.282 172 V HA -0.381 3.740 4.120 0.002 0.000 0.249 172 V C 2.409 178.641 176.094 0.230 0.000 1.057 172 V CA 1.969 64.356 62.300 0.146 0.000 1.032 172 V CB -0.553 31.347 31.823 0.128 0.000 0.645 172 V HN 0.357 nan 8.190 nan 0.000 0.447 173 C N -0.401 118.961 119.300 0.104 0.000 2.432 173 C HA -0.145 4.316 4.460 0.002 0.000 0.277 173 C C 3.120 178.196 174.990 0.143 0.000 1.249 173 C CA 1.382 60.483 59.018 0.139 0.000 1.725 173 C CB -1.090 26.678 27.740 0.047 0.000 2.028 173 C HN 0.650 nan 8.230 nan 0.000 0.477 174 S N 1.110 116.854 115.700 0.074 0.000 2.359 174 S HA -0.264 4.207 4.470 0.002 0.000 0.222 174 S C 1.780 176.411 174.600 0.052 0.000 1.038 174 S CA 2.025 60.258 58.200 0.055 0.000 1.051 174 S CB -0.760 62.450 63.200 0.017 0.000 0.944 174 S HN 0.884 nan 8.310 nan 0.000 0.433 175 E N -0.097 120.118 120.200 0.025 0.000 2.401 175 E HA -0.187 4.164 4.350 0.002 0.000 0.199 175 E C 0.916 177.432 176.600 -0.140 0.000 1.023 175 E CA 1.062 57.424 56.400 -0.064 0.000 0.859 175 E CB -0.283 29.350 29.700 -0.112 0.000 0.780 175 E HN 0.657 nan 8.360 nan 0.000 0.523 176 Y N 0.777 121.097 120.300 0.032 0.000 2.458 176 Y HA 0.123 4.675 4.550 0.002 0.000 0.256 176 Y C 0.056 175.984 175.900 0.047 0.000 1.159 176 Y CA 0.042 58.166 58.100 0.040 0.000 1.261 176 Y CB 0.669 39.163 38.460 0.055 0.000 1.119 176 Y HN -0.040 nan 8.280 nan 0.000 0.524 177 D N 0.598 121.094 120.400 0.161 0.000 2.772 177 D HA -0.150 4.490 4.640 0.002 0.000 0.233 177 D C -0.557 175.840 176.300 0.161 0.000 1.143 177 D CA 0.935 55.015 54.000 0.134 0.000 0.700 177 D CB -1.063 39.797 40.800 0.100 0.000 1.076 177 D HN 0.203 nan 8.370 nan 0.000 0.430 178 V N -1.755 118.262 119.914 0.172 0.000 2.540 178 V HA 0.723 4.844 4.120 0.002 0.000 0.302 178 V C -2.559 173.617 176.094 0.137 0.000 1.035 178 V CA -1.738 60.656 62.300 0.156 0.000 0.873 178 V CB 2.350 34.258 31.823 0.142 0.000 0.992 178 V HN -0.230 nan 8.190 nan 0.000 0.428 179 P HA 0.291 nan 4.420 nan 0.000 0.268 179 P C -0.996 176.330 177.300 0.045 0.000 1.205 179 P CA -0.044 63.090 63.100 0.057 0.000 0.771 179 P CB 0.607 32.247 31.700 -0.100 0.000 0.858 180 L N 4.384 125.616 121.223 0.016 0.000 2.333 180 L HA 0.482 4.822 4.340 0.002 0.000 0.280 180 L C -1.319 175.601 176.870 0.084 0.000 1.004 180 L CA -0.736 54.124 54.840 0.032 0.000 0.820 180 L CB 1.248 43.288 42.059 -0.032 0.000 1.247 180 L HN 0.160 nan 8.230 nan 0.000 0.416 181 L N 7.028 128.312 121.223 0.101 0.000 2.272 181 L HA 0.538 4.878 4.340 0.002 0.000 0.289 181 L C -1.078 175.810 176.870 0.031 0.000 1.032 181 L CA -0.419 54.483 54.840 0.104 0.000 0.810 181 L CB 1.548 43.586 42.059 -0.035 0.000 1.205 181 L HN 0.415 nan 8.230 nan 0.000 0.422 182 V N 6.082 126.002 119.914 0.011 0.000 2.383 182 V HA 0.283 4.404 4.120 0.002 0.000 0.275 182 V C 0.630 176.727 176.094 0.004 0.000 1.036 182 V CA -0.578 61.711 62.300 -0.020 0.000 0.889 182 V CB 1.138 32.908 31.823 -0.088 0.000 0.985 182 V HN 0.849 nan 8.190 nan 0.000 0.459 183 N N 4.054 122.769 118.700 0.024 0.000 2.521 183 N HA 0.234 4.975 4.740 0.002 0.000 0.236 183 N C 0.800 176.329 175.510 0.032 0.000 1.067 183 N CA -0.164 52.891 53.050 0.008 0.000 0.939 183 N CB 0.730 39.220 38.487 0.005 0.000 1.201 183 N HN 0.857 nan 8.380 nan 0.000 0.511 184 G N 2.140 110.949 108.800 0.014 0.000 3.591 184 G HA2 0.188 4.149 3.960 0.002 0.000 0.282 184 G HA3 0.188 4.149 3.960 0.002 0.000 0.282 184 G C 1.194 176.063 174.900 -0.053 0.000 1.238 184 G CA 0.011 45.131 45.100 0.033 0.000 0.993 184 G HN 0.653 nan 8.290 nan 0.000 0.542 185 A N 0.217 122.966 122.820 -0.118 0.000 1.958 185 A HA -0.144 4.177 4.320 0.002 0.000 0.221 185 A C 1.610 178.993 177.584 -0.335 0.000 1.178 185 A CA 1.107 52.982 52.037 -0.270 0.000 0.642 185 A CB -0.424 18.343 19.000 -0.387 0.000 0.816 185 A HN 0.506 nan 8.150 nan 0.000 0.453 186 Y N -1.919 118.302 120.300 -0.133 0.000 2.571 186 Y HA 0.441 4.992 4.550 0.001 0.000 0.275 186 Y C 1.880 177.725 175.900 -0.091 0.000 1.179 186 Y CA 0.148 58.183 58.100 -0.109 0.000 1.242 186 Y CB 0.331 38.698 38.460 -0.155 0.000 1.126 186 Y HN 0.376 nan 8.280 nan 0.000 0.524 187 A N -0.596 122.205 122.820 -0.033 0.000 1.995 187 A HA 0.218 4.538 4.320 0.002 0.000 0.200 187 A C 0.496 177.979 177.584 -0.169 0.000 1.566 187 A CA -0.077 51.878 52.037 -0.138 0.000 0.895 187 A CB 0.090 19.038 19.000 -0.086 0.000 1.046 187 A HN 0.076 nan 8.150 nan 0.000 0.523 188 I N 1.601 122.115 120.570 -0.094 0.000 2.752 188 I HA 0.243 4.414 4.170 0.002 0.000 0.286 188 I C 1.501 177.646 176.117 0.046 0.000 1.180 188 I CA 1.858 63.134 61.300 -0.040 0.000 1.404 188 I CB -1.117 36.902 38.000 0.032 0.000 1.389 188 I HN 0.759 nan 8.210 nan 0.000 0.549 189 G N 5.595 114.486 108.800 0.151 0.000 2.175 189 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 189 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 189 G C 1.087 176.004 174.900 0.028 0.000 0.982 189 G CA 0.355 45.574 45.100 0.198 0.000 0.641 189 G HN 0.594 nan 8.290 nan 0.000 0.527 190 R N -0.839 119.588 120.500 -0.121 0.000 2.610 190 R HA 0.482 4.823 4.340 0.002 0.000 0.171 190 R C 1.394 177.448 176.300 -0.410 0.000 0.892 190 R CA 0.819 56.778 56.100 -0.236 0.000 1.086 190 R CB 0.109 30.125 30.300 -0.474 0.000 1.320 190 R HN 0.558 nan 8.270 nan 0.000 0.582 191 M N 1.088 120.252 119.600 -0.727 0.000 2.716 191 M HA 0.607 5.088 4.480 0.002 0.000 0.307 191 M C -2.664 173.397 176.300 -0.399 0.000 1.223 191 M CA -2.191 52.601 55.300 -0.846 0.000 0.871 191 M CB 2.229 33.910 32.600 -1.532 0.000 1.739 191 M HN -0.219 nan 8.290 nan 0.000 0.475 192 P HA 0.255 nan 4.420 nan 0.000 0.282 192 P C -0.969 176.220 177.300 -0.184 0.000 1.262 192 P CA -0.192 62.790 63.100 -0.196 0.000 0.773 192 P CB 1.024 32.671 31.700 -0.088 0.000 0.879 193 V N 0.480 120.247 119.914 -0.245 0.000 2.789 193 V HA 0.832 4.953 4.120 0.002 0.000 0.311 193 V C -0.771 175.198 176.094 -0.208 0.000 1.073 193 V CA -0.888 61.307 62.300 -0.174 0.000 0.921 193 V CB 2.029 33.768 31.823 -0.139 0.000 1.009 193 V HN 0.597 nan 8.190 nan 0.000 0.426 194 S N 3.906 119.515 115.700 -0.153 0.000 2.736 194 S HA 0.465 4.936 4.470 0.002 0.000 0.285 194 S C 0.218 174.743 174.600 -0.125 0.000 1.163 194 S CA -0.404 57.715 58.200 -0.136 0.000 1.025 194 S CB 1.546 64.683 63.200 -0.105 0.000 1.030 194 S HN 1.299 nan 8.310 nan 0.000 0.486 195 L N 6.698 127.852 121.223 -0.116 0.000 2.042 195 L HA -0.028 4.313 4.340 0.002 0.000 0.210 195 L C 2.472 179.281 176.870 -0.101 0.000 1.076 195 L CA 2.542 57.315 54.840 -0.111 0.000 0.749 195 L CB -0.777 41.226 42.059 -0.093 0.000 0.893 195 L HN 0.903 nan 8.230 nan 0.000 0.432 196 K N -1.565 118.784 120.400 -0.084 0.000 2.026 196 K HA -0.182 4.139 4.320 0.002 0.000 0.208 196 K C 1.758 178.315 176.600 -0.073 0.000 1.048 196 K CA 1.485 57.730 56.287 -0.069 0.000 0.929 196 K CB -0.647 31.820 32.500 -0.054 0.000 0.713 196 K HN 0.217 nan 8.250 nan 0.000 0.439 197 E N 1.273 121.427 120.200 -0.077 0.000 2.085 197 E HA -0.132 4.218 4.350 0.002 0.000 0.194 197 E C 2.169 178.713 176.600 -0.093 0.000 0.994 197 E CA 1.201 57.557 56.400 -0.074 0.000 0.801 197 E CB -0.345 29.313 29.700 -0.070 0.000 0.743 197 E HN 0.472 nan 8.360 nan 0.000 0.453 198 I N -0.211 120.284 120.570 -0.126 0.000 2.252 198 I HA -0.133 4.038 4.170 0.002 0.000 0.245 198 I C 1.540 177.577 176.117 -0.133 0.000 1.102 198 I CA 1.141 62.344 61.300 -0.162 0.000 1.385 198 I CB -0.219 37.643 38.000 -0.230 0.000 1.064 198 I HN 0.255 nan 8.210 nan 0.000 0.414 199 G N 0.777 109.510 108.800 -0.111 0.000 2.132 199 G HA2 -0.135 3.826 3.960 0.002 0.000 0.228 199 G HA3 -0.135 3.826 3.960 0.002 0.000 0.228 199 G C 0.189 175.031 174.900 -0.096 0.000 1.000 199 G CA -0.017 45.029 45.100 -0.090 0.000 0.693 199 G HN 0.644 nan 8.290 nan 0.000 0.515 200 A N -0.773 121.976 122.820 -0.119 0.000 2.247 200 A HA 0.772 5.093 4.320 0.002 0.000 0.313 200 A C 1.038 178.530 177.584 -0.152 0.000 1.109 200 A CA 0.396 52.358 52.037 -0.124 0.000 0.890 200 A CB 0.693 19.613 19.000 -0.133 0.000 1.239 200 A HN 0.091 nan 8.150 nan 0.000 0.506 201 D N -1.281 118.979 120.400 -0.234 0.000 2.262 201 D HA 0.184 4.825 4.640 0.002 0.000 0.212 201 D C -0.668 175.131 176.300 -0.835 0.000 0.964 201 D CA 1.336 55.008 54.000 -0.548 0.000 0.875 201 D CB 0.219 40.499 40.800 -0.866 0.000 0.996 201 D HN 0.401 nan 8.370 nan 0.000 0.497 202 F N -0.081 119.762 119.950 -0.178 0.000 2.599 202 F HA 0.498 5.026 4.527 0.002 0.000 0.311 202 F C -0.559 175.167 175.800 -0.125 0.000 1.076 202 F CA -1.220 56.686 58.000 -0.157 0.000 0.937 202 F CB 2.213 41.089 39.000 -0.208 0.000 1.282 202 F HN -0.343 nan 8.300 nan 0.000 0.460 203 I N 1.565 122.197 120.570 0.103 0.000 2.722 203 I HA 0.777 4.948 4.170 0.002 0.000 0.295 203 I C -1.813 174.312 176.117 0.013 0.000 1.161 203 I CA -0.591 60.721 61.300 0.020 0.000 1.032 203 I CB 2.022 40.004 38.000 -0.030 0.000 1.244 203 I HN 0.345 nan 8.210 nan 0.000 0.421 204 V N 5.933 125.840 119.914 -0.011 0.000 2.876 204 V HA 0.977 5.098 4.120 0.002 0.000 0.312 204 V C 0.130 176.197 176.094 -0.046 0.000 1.085 204 V CA -0.210 62.072 62.300 -0.030 0.000 0.945 204 V CB 1.728 33.522 31.823 -0.048 0.000 1.017 204 V HN 0.950 nan 8.190 nan 0.000 0.428 205 G N 1.042 109.811 108.800 -0.053 0.000 2.680 205 G HA2 0.630 4.591 3.960 0.002 0.000 0.290 205 G HA3 0.630 4.591 3.960 0.002 0.000 0.290 205 G C -1.330 173.496 174.900 -0.122 0.000 1.355 205 G CA -0.538 44.518 45.100 -0.074 0.000 0.903 205 G HN 0.728 nan 8.290 nan 0.000 0.474 206 S N -0.893 114.687 115.700 -0.200 0.000 2.659 206 S HA 0.537 5.008 4.470 0.002 0.000 0.312 206 S C 1.305 175.739 174.600 -0.277 0.000 1.114 206 S CA 0.257 58.260 58.200 -0.328 0.000 1.063 206 S CB 1.120 63.987 63.200 -0.555 0.000 0.996 206 S HN 1.153 nan 8.310 nan 0.000 0.478 207 G N 3.222 111.935 108.800 -0.144 0.000 2.408 207 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 207 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 207 G C 1.297 176.192 174.900 -0.008 0.000 1.150 207 G CA 0.993 46.084 45.100 -0.015 0.000 0.776 207 G HN 0.946 nan 8.290 nan 0.000 0.542 208 H N 1.049 120.091 119.070 -0.046 0.000 2.529 208 H HA 0.083 4.640 4.556 0.001 0.000 0.277 208 H C 1.960 177.261 175.328 -0.045 0.000 0.999 208 H CA 1.321 57.347 56.048 -0.036 0.000 1.256 208 H CB -0.148 29.594 29.762 -0.034 0.000 1.402 208 H HN 0.600 nan 8.280 nan 0.000 0.566 209 K N 0.205 120.426 120.400 -0.299 0.000 2.367 209 K HA 0.268 4.589 4.320 0.002 0.000 0.195 209 K C 0.839 177.324 176.600 -0.191 0.000 1.060 209 K CA 0.380 56.529 56.287 -0.230 0.000 1.022 209 K CB 0.637 32.889 32.500 -0.413 0.000 0.894 209 K HN -0.038 nan 8.250 nan 0.000 0.540 210 S N 0.066 115.653 115.700 -0.188 0.000 2.893 210 S HA 0.370 4.841 4.470 0.002 0.000 0.258 210 S C 0.288 174.862 174.600 -0.043 0.000 1.034 210 S CA -0.518 57.601 58.200 -0.136 0.000 1.167 210 S CB 0.445 63.543 63.200 -0.170 0.000 1.137 210 S HN 0.212 nan 8.310 nan 0.000 0.650 211 M N 1.069 120.668 119.600 -0.002 0.000 2.747 211 M HA 0.375 4.856 4.480 0.002 0.000 0.402 211 M C 0.535 176.883 176.300 0.079 0.000 1.238 211 M CA -0.153 55.185 55.300 0.062 0.000 0.877 211 M CB 0.893 33.550 32.600 0.095 0.000 1.424 211 M HN 0.176 nan 8.290 nan 0.000 0.511 212 A N 0.845 123.715 122.820 0.082 0.000 2.704 212 A HA -0.039 4.282 4.320 0.002 0.000 0.299 212 A C 0.335 177.962 177.584 0.072 0.000 1.507 212 A CA 1.030 53.127 52.037 0.099 0.000 0.776 212 A CB -1.817 17.269 19.000 0.143 0.000 1.027 212 A HN 0.753 nan 8.150 nan 0.000 0.475 213 A N -0.510 122.348 122.820 0.063 0.000 2.386 213 A HA 0.952 5.272 4.320 0.002 0.000 0.308 213 A C 0.445 178.057 177.584 0.047 0.000 1.128 213 A CA 0.433 52.493 52.037 0.039 0.000 0.789 213 A CB 0.981 19.999 19.000 0.031 0.000 1.325 213 A HN 2.015 nan 8.150 nan 0.000 0.437 214 S N 0.055 115.756 115.700 0.000 0.000 2.718 214 S HA 0.771 5.242 4.470 0.002 0.000 0.292 214 S C 0.855 175.418 174.600 -0.062 0.000 1.125 214 S CA 0.351 58.541 58.200 -0.017 0.000 1.013 214 S CB 0.309 63.484 63.200 -0.042 0.000 1.192 214 S HN 2.729 nan 8.310 nan 0.000 0.535 215 G N 0.925 109.661 108.800 -0.107 0.000 2.750 215 G HA2 -0.146 3.815 3.960 0.002 0.000 0.333 215 G HA3 -0.146 3.815 3.960 0.002 0.000 0.333 215 G C -2.740 171.993 174.900 -0.279 0.000 1.363 215 G CA -0.179 44.824 45.100 -0.163 0.000 0.919 215 G HN 0.831 nan 8.290 nan 0.000 0.559 216 P HA 0.550 nan 4.420 nan 0.000 0.287 216 P C -0.472 176.772 177.300 -0.094 0.000 1.307 216 P CA 0.158 63.045 63.100 -0.354 0.000 0.777 216 P CB 1.019 32.593 31.700 -0.209 0.000 0.883 217 I N 2.370 122.999 120.570 0.099 0.000 2.743 217 I HA 0.656 4.827 4.170 0.002 0.000 0.292 217 I C -0.828 175.375 176.117 0.144 0.000 1.343 217 I CA -0.492 60.877 61.300 0.114 0.000 1.038 217 I CB 2.321 40.355 38.000 0.057 0.000 1.311 217 I HN 0.464 nan 8.210 nan 0.000 0.426 218 G N 4.934 113.773 108.800 0.065 0.000 2.818 218 G HA2 0.743 4.704 3.960 0.002 0.000 0.286 218 G HA3 0.743 4.704 3.960 0.002 0.000 0.286 218 G C -2.042 172.869 174.900 0.018 0.000 1.364 218 G CA -0.585 44.528 45.100 0.021 0.000 0.938 218 G HN 0.445 nan 8.290 nan 0.000 0.490 219 V N 0.551 120.466 119.914 0.002 0.000 2.841 219 V HA 0.781 4.902 4.120 0.002 0.000 0.310 219 V C -0.628 175.460 176.094 -0.010 0.000 1.090 219 V CA -0.682 61.621 62.300 0.004 0.000 0.930 219 V CB 1.956 33.801 31.823 0.037 0.000 1.014 219 V HN 0.876 nan 8.190 nan 0.000 0.425 220 M N 4.159 123.748 119.600 -0.018 0.000 2.271 220 M HA 0.785 5.266 4.480 0.002 0.000 0.285 220 M C -0.730 175.568 176.300 -0.003 0.000 1.059 220 M CA -0.240 55.057 55.300 -0.005 0.000 0.940 220 M CB 2.002 34.599 32.600 -0.005 0.000 1.636 220 M HN 0.781 nan 8.290 nan 0.000 0.460 221 G N 5.552 114.363 108.800 0.017 0.000 2.519 221 G HA2 0.864 4.825 3.960 0.002 0.000 0.307 221 G HA3 0.864 4.825 3.960 0.002 0.000 0.307 221 G C -1.228 173.703 174.900 0.052 0.000 1.266 221 G CA -0.832 44.272 45.100 0.007 0.000 0.970 221 G HN 0.932 nan 8.290 nan 0.000 0.481 222 M N -0.517 119.103 119.600 0.034 0.000 2.813 222 M HA 0.610 5.091 4.480 0.002 0.000 0.270 222 M C -1.389 174.898 176.300 -0.021 0.000 1.267 222 M CA -1.127 54.170 55.300 -0.005 0.000 0.822 222 M CB 1.796 34.480 32.600 0.140 0.000 1.671 222 M HN 0.243 nan 8.290 nan 0.000 0.468 223 K N 1.211 121.590 120.400 -0.034 0.000 2.270 223 K HA 0.095 4.416 4.320 0.002 0.000 0.276 223 K C 0.604 177.222 176.600 0.031 0.000 1.023 223 K CA -0.136 56.154 56.287 0.005 0.000 0.955 223 K CB 1.401 33.919 32.500 0.030 0.000 0.975 223 K HN 0.741 nan 8.250 nan 0.000 0.471 224 E N 3.543 123.739 120.200 -0.007 0.000 2.108 224 E HA -0.304 4.047 4.350 0.002 0.000 0.203 224 E C 1.317 177.892 176.600 -0.041 0.000 1.022 224 E CA 2.466 58.859 56.400 -0.011 0.000 0.823 224 E CB -0.134 29.551 29.700 -0.025 0.000 0.744 224 E HN 0.711 nan 8.360 nan 0.000 0.456 225 E N -1.097 119.028 120.200 -0.125 0.000 2.273 225 E HA -0.215 4.136 4.350 0.002 0.000 0.198 225 E C 1.754 178.139 176.600 -0.358 0.000 1.002 225 E CA 1.314 57.552 56.400 -0.270 0.000 0.828 225 E CB -0.763 28.704 29.700 -0.389 0.000 0.747 225 E HN 0.524 nan 8.360 nan 0.000 0.491 226 W N 0.708 121.975 121.300 -0.056 0.000 3.003 226 W HA 0.384 5.045 4.660 0.002 0.000 0.257 226 W C 2.483 179.046 176.519 0.074 0.000 1.308 226 W CA 0.204 57.558 57.345 0.016 0.000 1.529 226 W CB 0.265 29.700 29.460 -0.041 0.000 1.115 226 W HN 0.161 nan 8.180 nan 0.000 0.659 227 A N 1.381 124.322 122.820 0.202 0.000 1.908 227 A HA -0.245 4.076 4.320 0.002 0.000 0.218 227 A C 1.875 179.527 177.584 0.114 0.000 1.181 227 A CA 1.943 54.067 52.037 0.146 0.000 0.627 227 A CB -0.663 18.385 19.000 0.081 0.000 0.818 227 A HN 0.395 nan 8.150 nan 0.000 0.445 228 E N -0.392 119.848 120.200 0.067 0.000 2.511 228 E HA -0.049 4.302 4.350 0.002 0.000 0.196 228 E C 1.345 177.986 176.600 0.068 0.000 1.066 228 E CA 0.452 56.882 56.400 0.049 0.000 0.871 228 E CB -0.163 29.542 29.700 0.008 0.000 0.863 228 E HN 0.573 nan 8.360 nan 0.000 0.520 229 I N 0.714 121.359 120.570 0.124 0.000 2.726 229 I HA -0.093 4.078 4.170 0.002 0.000 0.243 229 I C 2.439 178.646 176.117 0.150 0.000 1.082 229 I CA 0.384 61.775 61.300 0.152 0.000 1.447 229 I CB -0.849 37.317 38.000 0.277 0.000 1.250 229 I HN -0.056 nan 8.210 nan 0.000 0.453 230 V N 1.148 121.186 119.914 0.207 0.000 2.427 230 V HA -0.145 3.976 4.120 0.002 0.000 0.248 230 V C 1.701 177.853 176.094 0.097 0.000 1.051 230 V CA 1.175 63.553 62.300 0.131 0.000 1.048 230 V CB -0.374 31.539 31.823 0.150 0.000 0.666 230 V HN 0.232 nan 8.190 nan 0.000 0.456 231 L N 1.205 122.494 121.223 0.109 0.000 2.851 231 L HA 0.234 4.575 4.340 0.002 0.000 0.237 231 L C 1.065 177.980 176.870 0.075 0.000 1.257 231 L CA 0.140 55.029 54.840 0.082 0.000 1.061 231 L CB -1.076 41.031 42.059 0.080 0.000 1.372 231 L HN 0.419 nan 8.230 nan 0.000 0.493 232 R N -0.428 120.116 120.500 0.073 0.000 2.679 232 R HA 0.273 4.614 4.340 0.002 0.000 0.268 232 R C -0.105 176.233 176.300 0.064 0.000 1.044 232 R CA -0.475 55.663 56.100 0.063 0.000 1.105 232 R CB 0.648 30.983 30.300 0.057 0.000 0.989 232 R HN -0.047 nan 8.270 nan 0.000 0.447 233 R N 1.143 121.679 120.500 0.060 0.000 2.546 233 R HA 0.174 4.514 4.340 0.002 0.000 0.266 233 R C 0.203 176.545 176.300 0.071 0.000 1.086 233 R CA -0.764 55.377 56.100 0.068 0.000 1.160 233 R CB 0.976 31.314 30.300 0.064 0.000 1.138 233 R HN 0.826 nan 8.270 nan 0.000 0.567 234 S N 0.057 115.811 115.700 0.091 0.000 2.592 234 S HA 0.037 4.508 4.470 0.002 0.000 0.271 234 S C 0.972 175.611 174.600 0.064 0.000 1.326 234 S CA -0.347 57.914 58.200 0.102 0.000 1.024 234 S CB 0.673 63.981 63.200 0.180 0.000 0.921 234 S HN 0.422 nan 8.310 nan 0.000 0.527 235 E N 2.368 122.592 120.200 0.041 0.000 2.107 235 E HA -0.098 4.253 4.350 0.002 0.000 0.191 235 E C 1.674 178.245 176.600 -0.049 0.000 0.982 235 E CA 0.909 57.310 56.400 0.001 0.000 0.809 235 E CB -0.061 29.639 29.700 -0.001 0.000 0.756 235 E HN 0.689 nan 8.360 nan 0.000 0.459 236 K N 0.063 120.405 120.400 -0.097 0.000 2.078 236 K HA -0.027 4.293 4.320 0.002 0.000 0.203 236 K C 0.233 176.585 176.600 -0.414 0.000 1.043 236 K CA 0.485 56.586 56.287 -0.311 0.000 0.960 236 K CB 0.207 32.418 32.500 -0.481 0.000 0.761 236 K HN -0.019 nan 8.250 nan 0.000 0.448 237 Y N 2.053 122.364 120.300 0.019 0.000 2.821 237 Y HA 0.203 4.754 4.550 0.001 0.000 0.331 237 Y C 0.442 176.356 175.900 0.023 0.000 1.251 237 Y CA -0.484 57.628 58.100 0.021 0.000 1.494 237 Y CB 0.716 39.189 38.460 0.022 0.000 1.493 237 Y HN -0.035 nan 8.280 nan 0.000 0.496 238 K N 0.571 121.020 120.400 0.082 0.000 2.442 238 K HA -0.213 4.108 4.320 0.002 0.000 0.200 238 K C 0.999 177.649 176.600 0.083 0.000 1.045 238 K CA 1.394 57.721 56.287 0.066 0.000 0.937 238 K CB 0.005 32.523 32.500 0.030 0.000 0.757 238 K HN 0.637 nan 8.250 nan 0.000 0.474 239 N N 0.599 119.364 118.700 0.109 0.000 2.373 239 N HA -0.038 4.703 4.740 0.002 0.000 0.181 239 N C -0.065 175.502 175.510 0.096 0.000 1.082 239 N CA 0.399 53.506 53.050 0.094 0.000 0.885 239 N CB 0.294 38.834 38.487 0.088 0.000 0.977 239 N HN -0.097 nan 8.380 nan 0.000 0.462 240 K N 1.299 121.767 120.400 0.114 0.000 2.138 240 K HA 0.303 4.624 4.320 0.002 0.000 0.263 240 K C -0.287 176.364 176.600 0.086 0.000 0.965 240 K CA -0.304 56.036 56.287 0.088 0.000 0.868 240 K CB 1.840 34.384 32.500 0.073 0.000 1.083 240 K HN 0.226 nan 8.250 nan 0.000 0.443 241 E N 1.595 121.837 120.200 0.069 0.000 2.200 241 E HA 0.091 4.442 4.350 0.002 0.000 0.283 241 E C 0.946 177.584 176.600 0.063 0.000 1.015 241 E CA -0.427 56.013 56.400 0.067 0.000 0.819 241 E CB 1.321 31.058 29.700 0.061 0.000 1.081 241 E HN 0.143 nan 8.360 nan 0.000 0.397 242 V N 2.862 122.818 119.914 0.070 0.000 2.255 242 V HA -0.264 3.857 4.120 0.002 0.000 0.247 242 V C 2.007 178.140 176.094 0.064 0.000 1.051 242 V CA 1.815 64.158 62.300 0.072 0.000 1.018 242 V CB -0.367 31.507 31.823 0.084 0.000 0.641 242 V HN 0.635 nan 8.190 nan 0.000 0.445 243 E N 0.183 120.421 120.200 0.064 0.000 2.209 243 E HA -0.128 4.223 4.350 0.002 0.000 0.196 243 E C 1.651 178.276 176.600 0.042 0.000 0.993 243 E CA 1.123 57.555 56.400 0.053 0.000 0.819 243 E CB -0.258 29.467 29.700 0.041 0.000 0.745 243 E HN 0.610 nan 8.360 nan 0.000 0.477 244 L N -0.211 121.035 121.223 0.039 0.000 2.653 244 L HA 0.227 4.568 4.340 0.002 0.000 0.231 244 L C 0.306 177.191 176.870 0.025 0.000 1.153 244 L CA -0.237 54.621 54.840 0.031 0.000 0.933 244 L CB -0.024 42.052 42.059 0.027 0.000 1.175 244 L HN 0.053 nan 8.230 nan 0.000 0.473 245 L N 1.168 122.408 121.223 0.028 0.000 3.737 245 L HA -0.295 4.046 4.340 0.002 0.000 0.418 245 L C 1.310 178.181 176.870 0.002 0.000 1.216 245 L CA 0.458 55.307 54.840 0.015 0.000 0.915 245 L CB -2.150 39.913 42.059 0.006 0.000 1.834 245 L HN 0.638 nan 8.230 nan 0.000 0.943 246 G N -1.118 107.691 108.800 0.014 0.000 2.212 246 G HA2 -0.400 3.561 3.960 0.002 0.000 0.267 246 G HA3 -0.400 3.561 3.960 0.002 0.000 0.267 246 G C 0.527 175.428 174.900 0.002 0.000 1.002 246 G CA 0.388 45.493 45.100 0.007 0.000 0.729 246 G HN 0.659 nan 8.290 nan 0.000 0.517 247 C N 2.024 121.328 119.300 0.006 0.000 2.540 247 C HA 0.545 5.006 4.460 0.002 0.000 0.377 247 C C 2.437 177.436 174.990 0.016 0.000 1.274 247 C CA 0.707 59.728 59.018 0.005 0.000 1.718 247 C CB -0.777 26.964 27.740 0.002 0.000 2.391 247 C HN 0.736 nan 8.230 nan 0.000 0.565 248 T N 2.853 117.418 114.554 0.019 0.000 2.867 248 T HA 0.022 4.373 4.350 0.002 0.000 0.268 248 T C 1.377 176.090 174.700 0.022 0.000 1.057 248 T CA 1.188 63.307 62.100 0.032 0.000 1.136 248 T CB -0.239 68.652 68.868 0.038 0.000 0.874 248 T HN 2.185 nan 8.240 nan 0.000 0.466 249 A N 0.524 123.349 122.820 0.008 0.000 3.141 249 A HA -0.170 4.151 4.320 0.002 0.000 0.242 249 A C 0.730 178.298 177.584 -0.026 0.000 1.313 249 A CA 0.860 52.892 52.037 -0.007 0.000 1.060 249 A CB -2.650 16.348 19.000 -0.004 0.000 1.153 249 A HN 0.704 nan 8.150 nan 0.000 0.847 250 R N -0.521 119.969 120.500 -0.017 0.000 3.016 250 R HA 0.390 4.731 4.340 0.002 0.000 0.285 250 R C 1.065 177.312 176.300 -0.088 0.000 1.041 250 R CA 1.762 57.840 56.100 -0.037 0.000 1.196 250 R CB 0.021 30.327 30.300 0.011 0.000 1.160 250 R HN 2.119 nan 8.270 nan 0.000 0.530 251 G N -1.703 106.997 108.800 -0.168 0.000 2.353 251 G HA2 0.055 4.016 3.960 0.002 0.000 0.615 251 G HA3 0.055 4.016 3.960 0.002 0.000 0.615 251 G C -0.036 174.440 174.900 -0.706 0.000 1.280 251 G CA -0.084 44.807 45.100 -0.349 0.000 1.000 251 G HN 0.696 nan 8.290 nan 0.000 0.516 252 A N -1.073 121.139 122.820 -1.013 0.000 2.015 252 A HA 0.198 4.519 4.320 0.002 0.000 0.219 252 A C 2.523 179.833 177.584 -0.456 0.000 1.163 252 A CA 3.021 54.495 52.037 -0.938 0.000 0.646 252 A CB -0.919 17.576 19.000 -0.842 0.000 0.806 252 A HN 1.444 nan 8.150 nan 0.000 0.448 253 T N -0.027 114.323 114.554 -0.339 0.000 2.580 253 T HA -0.188 4.163 4.350 0.002 0.000 0.265 253 T C 1.788 176.380 174.700 -0.180 0.000 1.063 253 T CA 1.970 63.949 62.100 -0.202 0.000 1.170 253 T CB -0.329 68.446 68.868 -0.154 0.000 0.863 253 T HN 0.403 nan 8.240 nan 0.000 0.418 254 I N 0.884 121.340 120.570 -0.190 0.000 2.493 254 I HA -0.057 4.114 4.170 0.002 0.000 0.254 254 I C 1.703 177.673 176.117 -0.244 0.000 1.160 254 I CA 0.789 61.979 61.300 -0.184 0.000 1.445 254 I CB -0.314 37.600 38.000 -0.144 0.000 1.086 254 I HN 0.193 nan 8.210 nan 0.000 0.433 255 I N 0.713 121.126 120.570 -0.263 0.000 2.142 255 I HA -0.265 3.906 4.170 0.002 0.000 0.240 255 I C 2.695 178.697 176.117 -0.192 0.000 1.078 255 I CA 2.163 63.320 61.300 -0.239 0.000 1.343 255 I CB -2.064 35.752 38.000 -0.306 0.000 1.046 255 I HN 0.392 nan 8.210 nan 0.000 0.405 256 T N -0.265 114.183 114.554 -0.175 0.000 2.788 256 T HA -0.176 4.175 4.350 0.002 0.000 0.268 256 T C 1.989 176.632 174.700 -0.095 0.000 1.044 256 T CA 1.060 63.096 62.100 -0.108 0.000 1.139 256 T CB -0.858 67.959 68.868 -0.085 0.000 0.867 256 T HN 0.194 nan 8.240 nan 0.000 0.454 257 L N 0.413 121.558 121.223 -0.131 0.000 2.046 257 L HA 0.172 4.513 4.340 0.002 0.000 0.208 257 L C 2.643 179.378 176.870 -0.225 0.000 1.077 257 L CA 1.769 56.537 54.840 -0.120 0.000 0.747 257 L CB -0.559 41.428 42.059 -0.119 0.000 0.896 257 L HN 0.271 nan 8.230 nan 0.000 0.432 258 M N -1.430 117.919 119.600 -0.418 0.000 2.200 258 M HA -0.091 4.390 4.480 0.002 0.000 0.265 258 M C 2.282 178.474 176.300 -0.180 0.000 1.066 258 M CA 1.430 56.408 55.300 -0.536 0.000 1.127 258 M CB -0.479 31.749 32.600 -0.620 0.000 1.379 258 M HN 0.408 nan 8.290 nan 0.000 0.420 259 A N -0.300 122.447 122.820 -0.122 0.000 1.933 259 A HA -0.127 4.194 4.320 0.002 0.000 0.218 259 A C 2.215 179.808 177.584 0.017 0.000 1.175 259 A CA 2.055 54.068 52.037 -0.040 0.000 0.628 259 A CB -0.660 18.317 19.000 -0.038 0.000 0.814 259 A HN 0.442 nan 8.150 nan 0.000 0.444 260 S N -1.670 114.050 115.700 0.033 0.000 2.527 260 S HA 0.079 4.550 4.470 0.002 0.000 0.222 260 S C 1.340 176.011 174.600 0.117 0.000 0.985 260 S CA 0.221 58.473 58.200 0.087 0.000 0.921 260 S CB -0.462 62.793 63.200 0.091 0.000 0.772 260 S HN 0.578 nan 8.310 nan 0.000 0.529 261 F N 3.131 123.037 119.950 -0.073 0.000 2.126 261 F HA -0.094 4.433 4.527 0.001 0.000 0.299 261 F C -1.022 174.727 175.800 -0.085 0.000 1.096 261 F CA 1.301 59.239 58.000 -0.104 0.000 1.255 261 F CB -0.896 38.046 39.000 -0.097 0.000 0.997 261 F HN 0.197 nan 8.300 nan 0.000 0.479 262 P HA -0.230 nan 4.420 nan 0.000 0.215 262 P C 1.515 178.751 177.300 -0.107 0.000 1.157 262 P CA 1.891 64.935 63.100 -0.092 0.000 0.868 262 P CB -0.373 31.344 31.700 0.029 0.000 0.788 263 H N -0.359 118.658 119.070 -0.088 0.000 2.353 263 H HA -0.079 4.478 4.556 0.001 0.000 0.300 263 H C 1.664 176.946 175.328 -0.078 0.000 1.090 263 H CA 1.259 57.273 56.048 -0.057 0.000 1.327 263 H CB -0.275 29.479 29.762 -0.013 0.000 1.383 263 H HN -0.134 nan 8.280 nan 0.000 0.508 264 V N 1.299 121.057 119.914 -0.260 0.000 2.407 264 V HA -0.207 3.914 4.120 0.002 0.000 0.248 264 V C 2.769 178.655 176.094 -0.347 0.000 1.055 264 V CA 1.682 63.812 62.300 -0.283 0.000 1.049 264 V CB -0.571 31.145 31.823 -0.180 0.000 0.662 264 V HN 0.369 nan 8.190 nan 0.000 0.455 265 R N -0.432 119.731 120.500 -0.563 0.000 2.115 265 R HA -0.184 4.157 4.340 0.002 0.000 0.230 265 R C 2.288 178.497 176.300 -0.153 0.000 1.111 265 R CA 1.663 57.496 56.100 -0.445 0.000 0.976 265 R CB 0.037 29.951 30.300 -0.642 0.000 0.870 265 R HN 0.585 nan 8.270 nan 0.000 0.445 266 E N 0.357 120.445 120.200 -0.186 0.000 2.190 266 E HA -0.100 4.251 4.350 0.002 0.000 0.191 266 E C 1.931 178.470 176.600 -0.102 0.000 0.978 266 E CA 0.503 56.840 56.400 -0.105 0.000 0.839 266 E CB -0.006 29.648 29.700 -0.078 0.000 0.787 266 E HN 0.134 nan 8.360 nan 0.000 0.473 267 R N 1.682 122.051 120.500 -0.218 0.000 2.152 267 R HA -0.113 4.228 4.340 0.002 0.000 0.232 267 R C 2.139 178.468 176.300 0.049 0.000 1.117 267 R CA 1.565 57.580 56.100 -0.141 0.000 0.981 267 R CB -0.844 29.293 30.300 -0.271 0.000 0.870 267 R HN 0.495 nan 8.270 nan 0.000 0.451 268 I N -1.263 119.344 120.570 0.061 0.000 2.614 268 I HA -0.087 4.084 4.170 0.002 0.000 0.258 268 I C 1.243 177.444 176.117 0.141 0.000 1.189 268 I CA 1.117 62.490 61.300 0.122 0.000 1.462 268 I CB -0.230 37.818 38.000 0.079 0.000 1.092 268 I HN -0.019 nan 8.210 nan 0.000 0.442 269 K N 1.643 122.097 120.400 0.091 0.000 2.515 269 K HA -0.065 4.256 4.320 0.002 0.000 0.196 269 K C 1.783 178.445 176.600 0.104 0.000 1.038 269 K CA 0.874 57.213 56.287 0.087 0.000 0.967 269 K CB -0.140 32.390 32.500 0.050 0.000 0.780 269 K HN 0.575 nan 8.250 nan 0.000 0.483 270 R N -0.516 120.059 120.500 0.126 0.000 2.468 270 R HA 0.030 4.371 4.340 0.002 0.000 0.280 270 R C 1.368 177.766 176.300 0.164 0.000 0.963 270 R CA -0.423 55.739 56.100 0.105 0.000 1.083 270 R CB -0.418 29.917 30.300 0.057 0.000 1.200 270 R HN 0.278 nan 8.270 nan 0.000 0.541 271 W N 2.427 123.748 121.300 0.034 0.000 2.318 271 W HA -0.233 4.428 4.660 0.001 0.000 0.313 271 W C 0.319 176.854 176.519 0.028 0.000 1.221 271 W CA 1.790 59.163 57.345 0.047 0.000 1.266 271 W CB 0.013 29.499 29.460 0.044 0.000 1.150 271 W HN 0.254 nan 8.180 nan 0.000 0.496 272 D N 0.083 120.454 120.400 -0.048 0.000 2.182 272 D HA -0.205 4.436 4.640 0.002 0.000 0.201 272 D C 1.762 177.951 176.300 -0.184 0.000 0.986 272 D CA 1.644 55.546 54.000 -0.164 0.000 0.847 272 D CB -0.368 40.414 40.800 -0.030 0.000 0.942 272 D HN 0.474 nan 8.370 nan 0.000 0.467 273 E N 0.772 120.901 120.200 -0.119 0.000 2.031 273 E HA -0.150 4.201 4.350 0.002 0.000 0.193 273 E C 2.081 178.574 176.600 -0.178 0.000 0.994 273 E CA 0.601 56.936 56.400 -0.108 0.000 0.800 273 E CB 0.082 29.742 29.700 -0.066 0.000 0.752 273 E HN 0.168 nan 8.360 nan 0.000 0.447 274 E N 0.408 120.465 120.200 -0.239 0.000 2.114 274 E HA -0.205 4.146 4.350 0.002 0.000 0.199 274 E C 2.353 178.707 176.600 -0.410 0.000 1.008 274 E CA 1.506 57.717 56.400 -0.316 0.000 0.810 274 E CB -0.496 29.019 29.700 -0.309 0.000 0.739 274 E HN 0.297 nan 8.360 nan 0.000 0.456 275 V N 0.437 119.993 119.914 -0.598 0.000 2.488 275 V HA -0.118 4.003 4.120 0.002 0.000 0.246 275 V C 1.942 177.916 176.094 -0.200 0.000 1.046 275 V CA 1.425 63.454 62.300 -0.452 0.000 1.053 275 V CB -0.133 31.371 31.823 -0.531 0.000 0.679 275 V HN -0.020 nan 8.190 nan 0.000 0.458 276 E N 1.043 121.142 120.200 -0.169 0.000 2.085 276 E HA -0.277 4.074 4.350 0.002 0.000 0.194 276 E C 2.133 178.712 176.600 -0.036 0.000 0.994 276 E CA 2.079 58.433 56.400 -0.077 0.000 0.801 276 E CB -0.366 29.297 29.700 -0.063 0.000 0.743 276 E HN 0.783 nan 8.360 nan 0.000 0.453 277 K N 0.550 120.917 120.400 -0.056 0.000 2.097 277 K HA -0.068 4.253 4.320 0.002 0.000 0.205 277 K C 2.061 178.696 176.600 0.057 0.000 1.050 277 K CA 1.168 57.452 56.287 -0.005 0.000 0.938 277 K CB -0.039 32.436 32.500 -0.042 0.000 0.718 277 K HN 0.067 nan 8.250 nan 0.000 0.442 278 A N 1.204 124.036 122.820 0.021 0.000 1.898 278 A HA -0.104 4.217 4.320 0.002 0.000 0.216 278 A C 2.063 179.757 177.584 0.183 0.000 1.181 278 A CA 1.200 53.302 52.037 0.108 0.000 0.620 278 A CB -0.376 18.662 19.000 0.063 0.000 0.819 278 A HN 0.297 nan 8.150 nan 0.000 0.442 279 R N -0.901 119.662 120.500 0.106 0.000 2.081 279 R HA -0.107 4.234 4.340 0.002 0.000 0.235 279 R C 2.510 178.874 176.300 0.106 0.000 1.131 279 R CA 1.557 57.718 56.100 0.101 0.000 0.960 279 R CB -0.294 30.038 30.300 0.052 0.000 0.856 279 R HN 0.603 nan 8.270 nan 0.000 0.436 280 R N 0.166 120.726 120.500 0.100 0.000 2.083 280 R HA -0.187 4.154 4.340 0.002 0.000 0.237 280 R C 2.040 178.419 176.300 0.132 0.000 1.137 280 R CA 1.740 57.895 56.100 0.092 0.000 0.951 280 R CB -0.406 29.944 30.300 0.083 0.000 0.851 280 R HN 0.193 nan 8.270 nan 0.000 0.434 281 F N 0.920 120.901 119.950 0.051 0.000 2.102 281 F HA -0.145 4.383 4.527 0.001 0.000 0.298 281 F C 2.191 178.046 175.800 0.093 0.000 1.105 281 F CA 1.756 59.798 58.000 0.070 0.000 1.239 281 F CB -0.427 38.634 39.000 0.102 0.000 0.991 281 F HN 0.162 nan 8.300 nan 0.000 0.474 282 A N 0.349 123.325 122.820 0.260 0.000 1.940 282 A HA -0.119 4.202 4.320 0.002 0.000 0.219 282 A C 2.360 179.965 177.584 0.035 0.000 1.176 282 A CA 1.791 53.958 52.037 0.216 0.000 0.631 282 A CB -1.545 17.561 19.000 0.177 0.000 0.814 282 A HN 0.531 nan 8.150 nan 0.000 0.446 283 A N -0.567 122.257 122.820 0.007 0.000 1.902 283 A HA -0.122 4.199 4.320 0.002 0.000 0.217 283 A C 1.954 179.491 177.584 -0.078 0.000 1.181 283 A CA 2.009 54.033 52.037 -0.023 0.000 0.623 283 A CB -0.458 18.539 19.000 -0.005 0.000 0.818 283 A HN 0.468 nan 8.150 nan 0.000 0.443 284 E N -0.752 119.369 120.200 -0.131 0.000 2.051 284 E HA -0.141 4.210 4.350 0.002 0.000 0.192 284 E C 2.140 178.594 176.600 -0.244 0.000 0.991 284 E CA 1.258 57.554 56.400 -0.173 0.000 0.799 284 E CB -0.272 29.309 29.700 -0.197 0.000 0.748 284 E HN 0.434 nan 8.360 nan 0.000 0.449 285 M N 0.490 119.855 119.600 -0.392 0.000 2.082 285 M HA -0.206 4.275 4.480 0.002 0.000 0.258 285 M C 1.972 178.127 176.300 -0.242 0.000 1.069 285 M CA 1.656 56.687 55.300 -0.449 0.000 1.102 285 M CB -1.070 31.158 32.600 -0.620 0.000 1.336 285 M HN 0.203 nan 8.290 nan 0.000 0.404 286 E N -0.101 120.021 120.200 -0.130 0.000 2.085 286 E HA -0.209 4.142 4.350 0.002 0.000 0.194 286 E C 2.040 178.587 176.600 -0.088 0.000 0.994 286 E CA 1.087 57.438 56.400 -0.080 0.000 0.801 286 E CB -0.216 29.460 29.700 -0.039 0.000 0.743 286 E HN 0.513 nan 8.360 nan 0.000 0.453 287 K N 0.426 120.772 120.400 -0.090 0.000 2.218 287 K HA -0.124 4.197 4.320 0.002 0.000 0.205 287 K C 1.776 178.329 176.600 -0.077 0.000 1.046 287 K CA 0.789 57.032 56.287 -0.073 0.000 0.933 287 K CB -0.045 32.414 32.500 -0.067 0.000 0.728 287 K HN 0.179 nan 8.250 nan 0.000 0.454 288 L N -0.545 120.614 121.223 -0.107 0.000 2.611 288 L HA 0.111 4.452 4.340 0.002 0.000 0.229 288 L C 1.158 177.969 176.870 -0.098 0.000 1.137 288 L CA 0.275 55.057 54.840 -0.096 0.000 0.901 288 L CB 0.188 42.176 42.059 -0.119 0.000 1.098 288 L HN 0.397 nan 8.230 nan 0.000 0.456 289 G N 1.481 110.219 108.800 -0.104 0.000 2.199 289 G HA2 -0.318 3.643 3.960 0.002 0.000 0.254 289 G HA3 -0.318 3.643 3.960 0.002 0.000 0.254 289 G C 0.284 175.088 174.900 -0.159 0.000 0.982 289 G CA 0.274 45.308 45.100 -0.111 0.000 0.632 289 G HN 0.405 nan 8.290 nan 0.000 0.529 290 I N 0.408 120.864 120.570 -0.189 0.000 2.307 290 I HA 0.728 4.899 4.170 0.002 0.000 0.289 290 I C -0.065 175.993 176.117 -0.098 0.000 1.021 290 I CA -1.003 60.159 61.300 -0.230 0.000 1.224 290 I CB 0.900 38.682 38.000 -0.363 0.000 1.376 290 I HN 0.058 nan 8.210 nan 0.000 0.470 291 K N 7.054 127.428 120.400 -0.043 0.000 2.183 291 K HA 0.244 4.565 4.320 0.002 0.000 0.274 291 K C -0.342 176.284 176.600 0.042 0.000 1.009 291 K CA -0.636 55.675 56.287 0.040 0.000 0.888 291 K CB 1.029 33.538 32.500 0.014 0.000 1.078 291 K HN 0.723 nan 8.250 nan 0.000 0.459 292 Q N 5.814 125.563 119.800 -0.086 0.000 2.288 292 Q HA 0.104 4.445 4.340 0.002 0.000 0.258 292 Q C -0.821 174.953 176.000 -0.377 0.000 0.957 292 Q CA -0.456 55.000 55.803 -0.580 0.000 0.919 292 Q CB 0.678 29.019 28.738 -0.663 0.000 1.185 292 Q HN 0.486 nan 8.270 nan 0.000 0.408 293 L N 2.499 123.500 121.223 -0.370 0.000 2.440 293 L HA 0.663 5.004 4.340 0.002 0.000 0.262 293 L C 1.197 177.959 176.870 -0.180 0.000 1.072 293 L CA 1.005 55.678 54.840 -0.279 0.000 0.798 293 L CB -0.028 41.892 42.059 -0.232 0.000 1.307 293 L HN 0.992 nan 8.230 nan 0.000 0.475 294 G N 0.437 109.127 108.800 -0.184 0.000 2.584 294 G HA2 -0.193 3.768 3.960 0.002 0.000 0.229 294 G HA3 -0.193 3.768 3.960 0.002 0.000 0.229 294 G C -0.722 174.207 174.900 0.047 0.000 1.320 294 G CA -0.420 44.661 45.100 -0.032 0.000 0.891 294 G HN 0.565 nan 8.290 nan 0.000 0.573 295 D N 1.132 121.634 120.400 0.169 0.000 2.583 295 D HA 0.296 4.937 4.640 0.002 0.000 0.232 295 D C 0.733 177.135 176.300 0.171 0.000 1.128 295 D CA 1.054 55.135 54.000 0.134 0.000 0.859 295 D CB 0.212 41.042 40.800 0.049 0.000 1.169 295 D HN 0.716 nan 8.370 nan 0.000 0.481 296 N N 2.199 120.944 118.700 0.075 0.000 2.500 296 N HA 0.273 5.014 4.740 0.002 0.000 0.291 296 N C -2.647 172.886 175.510 0.039 0.000 1.092 296 N CA -1.349 51.735 53.050 0.057 0.000 0.890 296 N CB 1.134 39.630 38.487 0.015 0.000 1.466 296 N HN -0.002 nan 8.380 nan 0.000 0.507 297 P HA 0.101 nan 4.420 nan 0.000 0.269 297 P C -0.814 176.548 177.300 0.104 0.000 1.209 297 P CA 0.124 63.262 63.100 0.063 0.000 0.776 297 P CB 0.477 32.202 31.700 0.041 0.000 0.876 298 H N 0.967 120.040 119.070 0.005 0.000 2.629 298 H HA 0.212 4.769 4.556 0.001 0.000 0.357 298 H C 0.175 175.522 175.328 0.031 0.000 1.121 298 H CA 0.301 56.361 56.048 0.020 0.000 1.406 298 H CB 0.358 30.130 29.762 0.017 0.000 1.456 298 H HN 0.366 nan 8.280 nan 0.000 0.579 299 N N 1.719 120.277 118.700 -0.236 0.000 2.401 299 N HA 0.126 4.867 4.740 0.002 0.000 0.264 299 N C -1.180 174.377 175.510 0.079 0.000 1.238 299 N CA -0.163 52.847 53.050 -0.068 0.000 0.889 299 N CB 0.496 38.984 38.487 0.002 0.000 1.196 299 N HN 0.549 nan 8.380 nan 0.000 0.511 300 H N -0.757 118.263 119.070 -0.084 0.000 3.003 300 H HA 0.082 4.639 4.556 0.002 0.000 0.327 300 H C -0.357 175.083 175.328 0.186 0.000 1.353 300 H CA -0.810 55.342 56.048 0.173 0.000 1.142 300 H CB 1.233 31.064 29.762 0.115 0.000 1.864 300 H HN 0.053 nan 8.280 nan 0.000 0.529 301 D N 1.976 122.312 120.400 -0.107 0.000 2.277 301 D HA -0.089 4.552 4.640 0.002 0.000 0.208 301 D C 0.422 176.885 176.300 0.271 0.000 0.962 301 D CA 0.161 54.215 54.000 0.090 0.000 0.865 301 D CB 0.560 41.453 40.800 0.156 0.000 0.939 301 D HN 0.112 nan 8.370 nan 0.000 0.510 302 L N 1.190 122.717 121.223 0.507 0.000 2.315 302 L HA 0.338 4.679 4.340 0.002 0.000 0.283 302 L C -0.742 176.303 176.870 0.291 0.000 1.089 302 L CA -0.068 54.969 54.840 0.328 0.000 0.833 302 L CB 0.768 42.897 42.059 0.117 0.000 1.170 302 L HN -0.079 nan 8.230 nan 0.000 0.442 303 M N 5.577 125.277 119.600 0.166 0.000 2.395 303 M HA 0.375 4.856 4.480 0.002 0.000 0.307 303 M C -1.378 174.910 176.300 -0.020 0.000 1.091 303 M CA -0.459 54.778 55.300 -0.106 0.000 0.919 303 M CB 2.339 34.786 32.600 -0.255 0.000 1.662 303 M HN 0.534 nan 8.290 nan 0.000 0.440 304 F N 3.087 122.829 119.950 -0.347 0.000 2.444 304 F HA 0.696 5.223 4.527 0.001 0.000 0.342 304 F C -1.790 173.774 175.800 -0.394 0.000 1.121 304 F CA -0.935 56.979 58.000 -0.144 0.000 0.997 304 F CB 0.744 39.815 39.000 0.117 0.000 1.130 304 F HN 0.359 nan 8.300 nan 0.000 0.454 305 F N 4.260 123.786 119.950 -0.707 0.000 2.507 305 F HA 0.336 4.864 4.527 0.001 0.000 0.327 305 F C -0.511 174.754 175.800 -0.891 0.000 1.068 305 F CA -0.834 56.704 58.000 -0.769 0.000 0.965 305 F CB 1.253 39.771 39.000 -0.804 0.000 1.192 305 F HN 0.445 nan 8.300 nan 0.000 0.476 306 H N 1.779 120.566 119.070 -0.471 0.000 2.595 306 H HA 0.687 5.245 4.556 0.002 0.000 0.313 306 H C -1.180 173.887 175.328 -0.434 0.000 1.023 306 H CA -1.260 54.434 56.048 -0.589 0.000 1.218 306 H CB 1.156 30.755 29.762 -0.271 0.000 1.403 306 H HN 0.647 nan 8.280 nan 0.000 0.477 307 A N 4.820 127.329 122.820 -0.518 0.000 3.064 307 A HA 0.205 4.526 4.320 0.002 0.000 0.339 307 A C 1.203 178.628 177.584 -0.266 0.000 1.078 307 A CA -0.513 51.307 52.037 -0.361 0.000 0.869 307 A CB -0.113 18.805 19.000 -0.137 0.000 1.067 307 A HN 0.814 nan 8.150 nan 0.000 0.480 308 E N 0.429 120.346 120.200 -0.473 0.000 2.219 308 E HA -0.168 4.183 4.350 0.002 0.000 0.198 308 E C 1.570 178.162 176.600 -0.013 0.000 0.998 308 E CA 1.895 58.191 56.400 -0.174 0.000 0.818 308 E CB -0.028 29.553 29.700 -0.198 0.000 0.741 308 E HN 0.504 nan 8.360 nan 0.000 0.477 309 V N -0.466 119.412 119.914 -0.060 0.000 2.427 309 V HA -0.174 3.947 4.120 0.002 0.000 0.248 309 V C 1.778 177.906 176.094 0.057 0.000 1.051 309 V CA 1.291 63.588 62.300 -0.005 0.000 1.048 309 V CB -0.178 31.632 31.823 -0.021 0.000 0.666 309 V HN 0.269 nan 8.190 nan 0.000 0.456 310 L N -0.812 120.485 121.223 0.123 0.000 2.131 310 L HA -0.030 4.311 4.340 0.002 0.000 0.206 310 L C 2.296 179.328 176.870 0.269 0.000 1.087 310 L CA 2.016 57.014 54.840 0.263 0.000 0.767 310 L CB -1.713 40.545 42.059 0.332 0.000 0.917 310 L HN 0.577 nan 8.230 nan 0.000 0.441 311 Y N 0.970 121.325 120.300 0.092 0.000 2.224 311 Y HA -0.230 4.320 4.550 0.001 0.000 0.289 311 Y C 2.421 178.334 175.900 0.022 0.000 1.146 311 Y CA 1.797 59.943 58.100 0.076 0.000 1.182 311 Y CB -0.013 38.479 38.460 0.053 0.000 0.983 311 Y HN 0.326 nan 8.280 nan 0.000 0.524 312 E N -0.053 120.112 120.200 -0.060 0.000 2.072 312 E HA -0.149 4.202 4.350 0.002 0.000 0.190 312 E C 2.233 178.695 176.600 -0.230 0.000 0.982 312 E CA 1.366 57.661 56.400 -0.175 0.000 0.803 312 E CB -0.193 29.475 29.700 -0.052 0.000 0.755 312 E HN 0.506 nan 8.360 nan 0.000 0.453 313 I N 1.374 121.806 120.570 -0.229 0.000 2.361 313 I HA -0.245 3.926 4.170 0.002 0.000 0.251 313 I C 2.467 178.188 176.117 -0.660 0.000 1.133 313 I CA 1.120 62.160 61.300 -0.435 0.000 1.413 313 I CB -0.353 37.302 38.000 -0.574 0.000 1.073 313 I HN 0.134 nan 8.210 nan 0.000 0.424 314 S N 0.330 115.733 115.700 -0.495 0.000 2.515 314 S HA -0.104 4.367 4.470 0.002 0.000 0.231 314 S C 1.755 176.184 174.600 -0.284 0.000 0.987 314 S CA 0.605 58.590 58.200 -0.359 0.000 0.936 314 S CB -0.240 62.953 63.200 -0.011 0.000 0.766 314 S HN 0.423 nan 8.310 nan 0.000 0.528 315 K N 1.108 121.319 120.400 -0.314 0.000 2.400 315 K HA 0.117 4.438 4.320 0.002 0.000 0.194 315 K C 1.890 178.394 176.600 -0.159 0.000 1.033 315 K CA 0.824 56.971 56.287 -0.234 0.000 1.021 315 K CB 0.121 32.465 32.500 -0.259 0.000 0.808 315 K HN 0.714 nan 8.250 nan 0.000 0.505 316 K N -1.285 119.007 120.400 -0.180 0.000 2.502 316 K HA 0.292 4.613 4.320 0.002 0.000 0.211 316 K C 0.349 176.898 176.600 -0.086 0.000 1.259 316 K CA -0.216 56.005 56.287 -0.108 0.000 0.983 316 K CB 0.669 33.117 32.500 -0.086 0.000 1.054 316 K HN -0.085 nan 8.250 nan 0.000 0.572 317 A N 2.703 125.397 122.820 -0.210 0.000 2.386 317 A HA 0.119 4.440 4.320 0.002 0.000 0.248 317 A C 1.282 178.879 177.584 0.022 0.000 1.082 317 A CA -0.270 51.665 52.037 -0.169 0.000 0.789 317 A CB 0.739 19.168 19.000 -0.951 0.000 1.025 317 A HN 0.300 nan 8.150 nan 0.000 0.490 318 K N 1.295 121.821 120.400 0.211 0.000 2.023 318 K HA -0.248 4.073 4.320 0.002 0.000 0.227 318 K C 1.330 178.038 176.600 0.180 0.000 1.054 318 K CA 2.676 59.084 56.287 0.202 0.000 0.977 318 K CB -1.011 31.656 32.500 0.279 0.000 0.733 318 K HN 0.830 nan 8.250 nan 0.000 0.451 319 G N -0.540 108.409 108.800 0.249 0.000 3.189 319 G HA2 0.365 4.326 3.960 0.002 0.000 0.225 319 G HA3 0.365 4.326 3.960 0.002 0.000 0.225 319 G C 0.786 175.860 174.900 0.290 0.000 1.159 319 G CA 0.671 45.936 45.100 0.276 0.000 0.763 319 G HN 0.889 nan 8.290 nan 0.000 0.549 320 G N 1.403 110.315 108.800 0.187 0.000 2.514 320 G HA2 -0.357 3.604 3.960 0.002 0.000 0.265 320 G HA3 -0.357 3.604 3.960 0.002 0.000 0.265 320 G C 1.319 176.295 174.900 0.127 0.000 1.150 320 G CA 0.491 45.656 45.100 0.109 0.000 0.959 320 G HN 0.777 nan 8.290 nan 0.000 0.556 321 R N 0.216 120.680 120.500 -0.061 0.000 2.241 321 R HA 0.135 4.476 4.340 0.002 0.000 0.224 321 R C 2.042 178.144 176.300 -0.330 0.000 1.101 321 R CA 2.095 58.062 56.100 -0.222 0.000 0.995 321 R CB -0.329 29.701 30.300 -0.451 0.000 0.870 321 R HN 0.411 nan 8.270 nan 0.000 0.463 322 F N 0.905 120.944 119.950 0.149 0.000 2.765 322 F HA 0.159 4.687 4.527 0.001 0.000 0.302 322 F C 1.660 177.533 175.800 0.123 0.000 1.111 322 F CA -0.877 57.193 58.000 0.116 0.000 1.359 322 F CB -0.260 38.810 39.000 0.117 0.000 1.097 322 F HN -0.035 nan 8.300 nan 0.000 0.577 323 F N -0.023 120.000 119.950 0.122 0.000 2.126 323 F HA -0.203 4.325 4.527 0.001 0.000 0.299 323 F C 1.858 177.666 175.800 0.013 0.000 1.096 323 F CA 1.438 59.467 58.000 0.049 0.000 1.255 323 F CB -0.937 38.001 39.000 -0.103 0.000 0.997 323 F HN 0.032 nan 8.300 nan 0.000 0.479 324 L N -0.694 119.740 121.223 -1.316 0.000 2.017 324 L HA -0.235 4.106 4.340 0.002 0.000 0.208 324 L C 2.637 179.269 176.870 -0.396 0.000 1.073 324 L CA 2.058 56.258 54.840 -1.067 0.000 0.745 324 L CB -0.740 40.821 42.059 -0.829 0.000 0.894 324 L HN 0.402 nan 8.230 nan 0.000 0.432 325 Y N 0.542 120.674 120.300 -0.280 0.000 2.053 325 Y HA -0.420 4.131 4.550 0.002 0.000 0.277 325 Y C 2.776 178.623 175.900 -0.088 0.000 1.159 325 Y CA 1.768 59.797 58.100 -0.118 0.000 1.125 325 Y CB -0.068 38.419 38.460 0.046 0.000 0.969 325 Y HN 0.054 nan 8.280 nan 0.000 0.492 326 R N 0.833 121.333 120.500 0.000 0.000 2.115 326 R HA -0.205 4.136 4.340 0.002 0.000 0.239 326 R C 2.172 178.409 176.300 -0.105 0.000 1.133 326 R CA 2.082 58.152 56.100 -0.050 0.000 0.935 326 R CB -0.712 29.651 30.300 0.105 0.000 0.853 326 R HN 0.429 nan 8.270 nan 0.000 0.433 327 E N 0.236 120.379 120.200 -0.095 0.000 2.058 327 E HA -0.181 4.170 4.350 0.002 0.000 0.194 327 E C 2.151 178.631 176.600 -0.200 0.000 0.997 327 E CA 1.187 57.531 56.400 -0.095 0.000 0.801 327 E CB -0.304 29.351 29.700 -0.074 0.000 0.746 327 E HN 0.337 nan 8.360 nan 0.000 0.450 328 L N 0.734 121.780 121.223 -0.295 0.000 1.988 328 L HA -0.166 4.175 4.340 0.002 0.000 0.207 328 L C 2.769 179.436 176.870 -0.339 0.000 1.071 328 L CA 1.318 55.951 54.840 -0.344 0.000 0.744 328 L CB -0.504 41.334 42.059 -0.368 0.000 0.893 328 L HN 0.103 nan 8.230 nan 0.000 0.433 329 K N 0.065 120.242 120.400 -0.371 0.000 2.074 329 K HA -0.264 4.057 4.320 0.002 0.000 0.209 329 K C 2.306 178.808 176.600 -0.163 0.000 1.048 329 K CA 1.969 58.066 56.287 -0.317 0.000 0.926 329 K CB -0.157 32.089 32.500 -0.424 0.000 0.713 329 K HN 0.254 nan 8.250 nan 0.000 0.444 330 S N 0.254 115.874 115.700 -0.133 0.000 2.442 330 S HA -0.096 4.375 4.470 0.002 0.000 0.236 330 S C 1.420 175.989 174.600 -0.051 0.000 1.007 330 S CA 0.846 59.016 58.200 -0.052 0.000 0.965 330 S CB -0.080 63.098 63.200 -0.037 0.000 0.773 330 S HN 0.366 nan 8.310 nan 0.000 0.504 331 R N 0.666 121.095 120.500 -0.118 0.000 2.466 331 R HA 0.374 4.715 4.340 0.002 0.000 0.279 331 R C 0.021 176.299 176.300 -0.038 0.000 0.976 331 R CA -0.070 55.998 56.100 -0.053 0.000 1.081 331 R CB 0.064 30.294 30.300 -0.117 0.000 1.215 331 R HN 0.303 nan 8.270 nan 0.000 0.546 332 K N 0.617 120.862 120.400 -0.259 0.000 3.218 332 K HA -0.159 4.162 4.320 0.002 0.000 0.276 332 K C -0.817 175.297 176.600 -0.809 0.000 1.173 332 K CA 0.657 56.621 56.287 -0.538 0.000 0.812 332 K CB -1.236 31.193 32.500 -0.118 0.000 1.275 332 K HN 0.284 nan 8.250 nan 0.000 0.504 333 I N 0.999 121.061 120.570 -0.847 0.000 2.466 333 I HA 0.275 4.446 4.170 0.002 0.000 0.289 333 I C 0.093 175.951 176.117 -0.431 0.000 1.026 333 I CA -0.881 60.121 61.300 -0.498 0.000 1.078 333 I CB 1.643 39.497 38.000 -0.243 0.000 1.249 333 I HN 0.118 nan 8.210 nan 0.000 0.429 334 H N 4.730 123.649 119.070 -0.253 0.000 2.747 334 H HA 0.685 5.242 4.556 0.002 0.000 0.371 334 H C 0.157 175.542 175.328 0.096 0.000 1.161 334 H CA 0.216 56.293 56.048 0.049 0.000 1.167 334 H CB 2.529 32.516 29.762 0.375 0.000 1.732 334 H HN 0.761 nan 8.280 nan 0.000 0.544 335 G N 3.488 112.031 108.800 -0.429 0.000 3.110 335 G HA2 -0.091 3.869 3.960 0.002 0.000 0.205 335 G HA3 -0.091 3.869 3.960 0.002 0.000 0.205 335 G C -0.250 174.613 174.900 -0.063 0.000 1.019 335 G CA -0.023 44.991 45.100 -0.145 0.000 0.826 335 G HN 0.513 nan 8.290 nan 0.000 0.481 336 I N 2.227 122.756 120.570 -0.068 0.000 2.336 336 I HA 0.326 4.497 4.170 0.002 0.000 0.292 336 I C 0.620 176.734 176.117 -0.006 0.000 0.991 336 I CA -0.814 60.471 61.300 -0.023 0.000 1.227 336 I CB 1.791 39.691 38.000 -0.165 0.000 1.366 336 I HN 0.074 nan 8.210 nan 0.000 0.466 337 K N 8.741 129.161 120.400 0.033 0.000 2.491 337 K HA 0.059 4.380 4.320 0.002 0.000 0.279 337 K C -2.141 174.440 176.600 -0.031 0.000 1.026 337 K CA -0.889 55.405 56.287 0.011 0.000 1.070 337 K CB 0.411 32.948 32.500 0.061 0.000 0.887 337 K HN 0.263 nan 8.250 nan 0.000 0.481 338 P HA 0.026 nan 4.420 nan 0.000 0.268 338 P C 0.292 177.581 177.300 -0.018 0.000 1.205 338 P CA 0.586 63.562 63.100 -0.206 0.000 0.771 338 P CB 0.834 32.068 31.700 -0.777 0.000 0.858 339 G N 1.543 110.275 108.800 -0.113 0.000 2.157 339 G HA2 -0.187 3.774 3.960 0.002 0.000 0.248 339 G HA3 -0.187 3.774 3.960 0.002 0.000 0.248 339 G C -0.255 174.547 174.900 -0.163 0.000 0.979 339 G CA -0.289 44.543 45.100 -0.446 0.000 0.650 339 G HN 0.485 nan 8.290 nan 0.000 0.529 340 L N 0.775 121.977 121.223 -0.036 0.000 2.333 340 L HA 0.669 5.010 4.340 0.002 0.000 0.280 340 L C 1.291 178.243 176.870 0.136 0.000 1.004 340 L CA 0.086 54.988 54.840 0.103 0.000 0.820 340 L CB 2.019 44.184 42.059 0.175 0.000 1.247 340 L HN 0.362 nan 8.230 nan 0.000 0.416 341 T N -2.218 112.491 114.554 0.258 0.000 3.098 341 T HA 0.078 4.429 4.350 0.002 0.000 0.256 341 T C 1.499 176.429 174.700 0.383 0.000 0.921 341 T CA -0.341 61.952 62.100 0.322 0.000 0.916 341 T CB 0.251 69.313 68.868 0.323 0.000 1.246 341 T HN 0.386 nan 8.240 nan 0.000 0.511 342 R N -0.140 120.531 120.500 0.285 0.000 2.055 342 R HA 0.253 4.594 4.340 0.002 0.000 0.226 342 R C -0.469 175.671 176.300 -0.266 0.000 1.135 342 R CA 0.971 57.081 56.100 0.016 0.000 0.959 342 R CB 0.191 30.420 30.300 -0.118 0.000 0.854 342 R HN 0.395 nan 8.270 nan 0.000 0.431 343 Y N -0.743 119.599 120.300 0.071 0.000 2.477 343 Y HA 0.382 4.934 4.550 0.002 0.000 0.347 343 Y C -0.866 175.068 175.900 0.055 0.000 0.981 343 Y CA -1.298 56.698 58.100 -0.174 0.000 1.033 343 Y CB 1.960 40.369 38.460 -0.086 0.000 1.245 343 Y HN 0.008 nan 8.280 nan 0.000 0.455 344 F N -0.226 119.781 119.950 0.096 0.000 2.725 344 F HA 0.670 5.198 4.527 0.001 0.000 0.309 344 F C -1.750 174.273 175.800 0.371 0.000 1.132 344 F CA -1.756 56.412 58.000 0.280 0.000 0.957 344 F CB 1.320 40.441 39.000 0.201 0.000 1.286 344 F HN 0.357 nan 8.300 nan 0.000 0.440 345 K N 2.002 122.831 120.400 0.714 0.000 2.221 345 K HA 0.925 5.246 4.320 0.002 0.000 0.243 345 K C -1.550 175.373 176.600 0.537 0.000 0.968 345 K CA -0.871 55.778 56.287 0.603 0.000 0.846 345 K CB 2.624 35.388 32.500 0.439 0.000 1.141 345 K HN 0.996 nan 8.250 nan 0.000 0.434 346 L N -2.464 119.042 121.223 0.471 0.000 2.671 346 L HA 0.638 4.978 4.340 0.002 0.000 0.259 346 L C -1.119 175.912 176.870 0.267 0.000 1.021 346 L CA -0.664 54.393 54.840 0.362 0.000 0.871 346 L CB 1.778 44.079 42.059 0.404 0.000 1.472 346 L HN 0.754 nan 8.230 nan 0.000 0.410 347 S N -1.110 114.703 115.700 0.189 0.000 2.521 347 S HA 0.703 5.174 4.470 0.002 0.000 0.295 347 S C 0.283 174.925 174.600 0.070 0.000 1.098 347 S CA 0.243 58.541 58.200 0.163 0.000 0.999 347 S CB 1.394 64.725 63.200 0.218 0.000 1.034 347 S HN 1.159 nan 8.310 nan 0.000 0.483 348 T N 2.232 116.794 114.554 0.013 0.000 3.145 348 T HA 0.144 4.495 4.350 0.002 0.000 0.255 348 T C 1.184 175.901 174.700 0.029 0.000 1.039 348 T CA -0.215 61.832 62.100 -0.088 0.000 0.928 348 T CB -0.507 68.231 68.868 -0.217 0.000 1.029 348 T HN 0.639 nan 8.240 nan 0.000 0.554 349 Y N 3.622 123.933 120.300 0.019 0.000 1.857 349 Y HA -0.118 4.433 4.550 0.002 0.000 0.218 349 Y C 2.112 178.044 175.900 0.054 0.000 1.057 349 Y CA 2.088 60.221 58.100 0.054 0.000 1.006 349 Y CB -0.921 37.611 38.460 0.119 0.000 0.886 349 Y HN 0.328 nan 8.280 nan 0.000 0.527 350 G N 0.518 109.208 108.800 -0.184 0.000 3.562 350 G HA2 0.311 4.272 3.960 0.002 0.000 0.279 350 G HA3 0.311 4.272 3.960 0.002 0.000 0.279 350 G C -0.477 174.354 174.900 -0.115 0.000 1.314 350 G CA -0.361 44.558 45.100 -0.301 0.000 1.189 350 G HN 0.216 nan 8.290 nan 0.000 0.562 351 L N 1.480 122.650 121.223 -0.089 0.000 2.334 351 L HA 0.377 4.718 4.340 0.002 0.000 0.277 351 L C 0.968 177.813 176.870 -0.041 0.000 1.075 351 L CA -0.757 54.059 54.840 -0.040 0.000 0.804 351 L CB 1.510 43.556 42.059 -0.022 0.000 1.174 351 L HN 0.230 nan 8.230 nan 0.000 0.438 352 S N -0.216 115.472 115.700 -0.020 0.000 2.593 352 S HA 0.080 4.551 4.470 0.002 0.000 0.269 352 S C 0.589 175.195 174.600 0.010 0.000 1.334 352 S CA -0.800 57.393 58.200 -0.011 0.000 1.015 352 S CB 1.136 64.331 63.200 -0.007 0.000 0.912 352 S HN 0.590 nan 8.310 nan 0.000 0.541 353 D N 1.102 121.511 120.400 0.015 0.000 2.218 353 D HA -0.129 4.512 4.640 0.002 0.000 0.204 353 D C 1.851 178.187 176.300 0.059 0.000 0.976 353 D CA 1.748 55.770 54.000 0.038 0.000 0.853 353 D CB -0.172 40.646 40.800 0.030 0.000 0.939 353 D HN 0.919 nan 8.370 nan 0.000 0.481 354 E N 1.541 121.769 120.200 0.046 0.000 2.072 354 E HA -0.137 4.214 4.350 0.002 0.000 0.190 354 E C 1.689 178.345 176.600 0.092 0.000 0.982 354 E CA 1.087 57.525 56.400 0.063 0.000 0.803 354 E CB -0.460 29.262 29.700 0.035 0.000 0.755 354 E HN 0.207 nan 8.360 nan 0.000 0.453 355 E N 0.474 120.710 120.200 0.058 0.000 2.153 355 E HA -0.119 4.232 4.350 0.002 0.000 0.194 355 E C 2.127 178.820 176.600 0.156 0.000 0.988 355 E CA 1.142 57.587 56.400 0.074 0.000 0.811 355 E CB 0.014 29.725 29.700 0.018 0.000 0.746 355 E HN 0.152 nan 8.360 nan 0.000 0.466 356 V N 1.900 121.893 119.914 0.132 0.000 2.261 356 V HA -0.257 3.864 4.120 0.002 0.000 0.246 356 V C 1.628 177.884 176.094 0.271 0.000 1.047 356 V CA 2.094 64.510 62.300 0.193 0.000 1.015 356 V CB -0.380 31.547 31.823 0.174 0.000 0.642 356 V HN 0.201 nan 8.190 nan 0.000 0.446 357 D N -1.346 119.174 120.400 0.200 0.000 2.178 357 D HA -0.198 4.443 4.640 0.002 0.000 0.201 357 D C 1.848 178.253 176.300 0.175 0.000 0.980 357 D CA 1.415 55.515 54.000 0.165 0.000 0.842 357 D CB -0.301 40.570 40.800 0.118 0.000 0.948 357 D HN 0.615 nan 8.370 nan 0.000 0.472 358 Y N 1.235 121.579 120.300 0.074 0.000 2.114 358 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 358 Y C 2.195 178.132 175.900 0.062 0.000 1.143 358 Y CA 1.256 59.383 58.100 0.046 0.000 1.135 358 Y CB -0.247 38.225 38.460 0.020 0.000 0.980 358 Y HN -0.196 nan 8.280 nan 0.000 0.499 359 V N 0.627 120.695 119.914 0.256 0.000 2.490 359 V HA -0.316 3.805 4.120 0.002 0.000 0.250 359 V C 2.389 178.648 176.094 0.276 0.000 1.061 359 V CA 1.877 64.308 62.300 0.217 0.000 1.064 359 V CB -0.728 31.300 31.823 0.342 0.000 0.670 359 V HN 0.458 nan 8.190 nan 0.000 0.461 360 L N 0.127 121.518 121.223 0.280 0.000 2.027 360 L HA -0.179 4.162 4.340 0.002 0.000 0.206 360 L C 2.456 179.369 176.870 0.071 0.000 1.074 360 L CA 2.123 57.056 54.840 0.155 0.000 0.745 360 L CB -0.709 41.373 42.059 0.038 0.000 0.898 360 L HN 0.421 nan 8.230 nan 0.000 0.433 361 N N 0.249 118.945 118.700 -0.007 0.000 2.149 361 N HA -0.191 4.550 4.740 0.002 0.000 0.188 361 N C 1.743 177.171 175.510 -0.137 0.000 1.019 361 N CA 1.425 54.430 53.050 -0.075 0.000 0.857 361 N CB -0.020 38.399 38.487 -0.113 0.000 0.997 361 N HN 0.298 nan 8.380 nan 0.000 0.426 362 A N -0.811 121.861 122.820 -0.248 0.000 1.972 362 A HA -0.059 4.262 4.320 0.002 0.000 0.219 362 A C 1.890 179.316 177.584 -0.263 0.000 1.169 362 A CA 0.988 52.823 52.037 -0.337 0.000 0.635 362 A CB -0.900 17.811 19.000 -0.482 0.000 0.810 362 A HN 0.379 nan 8.150 nan 0.000 0.446 363 F N -0.164 119.719 119.950 -0.111 0.000 2.163 363 F HA -0.024 4.504 4.527 0.001 0.000 0.297 363 F C 2.238 178.001 175.800 -0.063 0.000 1.094 363 F CA 1.718 59.667 58.000 -0.085 0.000 1.290 363 F CB -0.248 38.689 39.000 -0.105 0.000 1.017 363 F HN 0.152 nan 8.300 nan 0.000 0.483 364 K N 0.558 121.022 120.400 0.106 0.000 2.020 364 K HA -0.232 4.089 4.320 0.002 0.000 0.212 364 K C 1.941 178.563 176.600 0.036 0.000 1.050 364 K CA 2.060 58.374 56.287 0.046 0.000 0.929 364 K CB -0.161 32.342 32.500 0.005 0.000 0.714 364 K HN 0.283 nan 8.250 nan 0.000 0.443 365 E N 0.341 120.542 120.200 0.001 0.000 2.051 365 E HA -0.191 4.160 4.350 0.002 0.000 0.192 365 E C 2.092 178.724 176.600 0.054 0.000 0.991 365 E CA 1.443 57.842 56.400 -0.000 0.000 0.799 365 E CB -0.158 29.512 29.700 -0.049 0.000 0.748 365 E HN 0.364 nan 8.360 nan 0.000 0.449 366 I N 1.017 121.621 120.570 0.055 0.000 2.423 366 I HA -0.269 3.902 4.170 0.002 0.000 0.254 366 I C 2.254 178.532 176.117 0.267 0.000 1.151 366 I CA 0.991 62.391 61.300 0.167 0.000 1.421 366 I CB -0.179 37.857 38.000 0.060 0.000 1.079 366 I HN 0.140 nan 8.210 nan 0.000 0.431 367 I N 0.320 120.997 120.570 0.179 0.000 2.333 367 I HA -0.199 3.972 4.170 0.002 0.000 0.246 367 I C 2.369 178.568 176.117 0.136 0.000 1.106 367 I CA 1.180 62.577 61.300 0.161 0.000 1.411 367 I CB -0.234 37.831 38.000 0.109 0.000 1.082 367 I HN 0.195 nan 8.210 nan 0.000 0.420 368 E N 1.056 121.311 120.200 0.093 0.000 2.047 368 E HA -0.277 4.074 4.350 0.002 0.000 0.191 368 E C 2.078 178.710 176.600 0.053 0.000 0.987 368 E CA 1.078 57.511 56.400 0.054 0.000 0.799 368 E CB -0.163 29.552 29.700 0.024 0.000 0.752 368 E HN 0.317 nan 8.360 nan 0.000 0.449 369 K N 0.507 120.947 120.400 0.067 0.000 2.173 369 K HA -0.200 4.121 4.320 0.002 0.000 0.207 369 K C 0.721 177.250 176.600 -0.119 0.000 1.046 369 K CA 1.399 57.669 56.287 -0.029 0.000 0.929 369 K CB -0.056 32.435 32.500 -0.016 0.000 0.720 369 K HN 0.180 nan 8.250 nan 0.000 0.453 370 Y N 0.428 120.720 120.300 -0.013 0.000 2.658 370 Y HA 0.192 4.743 4.550 0.002 0.000 0.276 370 Y C -0.178 175.688 175.900 -0.056 0.000 1.167 370 Y CA -0.060 58.008 58.100 -0.053 0.000 1.230 370 Y CB 0.600 38.994 38.460 -0.110 0.000 1.144 370 Y HN 0.105 nan 8.280 nan 0.000 0.529 371 S N 0.000 115.744 115.700 0.073 0.000 2.498 371 S HA 0.000 4.471 4.470 0.002 0.000 0.327 371 S CA 0.000 58.220 58.200 0.033 0.000 1.107 371 S CB 0.000 63.221 63.200 0.035 0.000 0.593 371 S HN 0.000 nan 8.310 nan 0.000 0.517