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 3izs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKITSSQVR EHVKELLKYS NETKKRNFLE TVELQVGLKN YDPQRDKRFS DATA SEQUENCE GSLKLPNCPR PNMSICIFGD AFDVDRAKSC GVDAMSVDDL KKLNKNKKLI DATA SEQUENCE KKLSKKYNAF IASEVLIKQV PRLLGPQLSK AGKFPTPVSH NDDLYGKVTD DATA SEQUENCE VRSTIKFQLK KVLCLAVAVG NVEMEEDVLV NQILMSVNFF VSLLKKNWQN DATA SEQUENCE VGSLVVKSSM GPAFRLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 S N 1.217 116.905 115.700 -0.020 0.000 2.402 2 S HA -0.089 4.381 4.470 0.000 0.000 0.229 2 S C 1.567 176.133 174.600 -0.056 0.000 1.021 2 S CA 1.750 59.938 58.200 -0.021 0.000 0.974 2 S CB -0.238 62.958 63.200 -0.008 0.000 0.800 2 S HN 0.331 nan 8.310 nan 0.000 0.484 3 K N 1.223 121.586 120.400 -0.062 0.000 2.097 3 K HA 0.044 4.364 4.320 0.000 0.000 0.205 3 K C 2.027 178.566 176.600 -0.101 0.000 1.050 3 K CA 1.012 57.244 56.287 -0.092 0.000 0.938 3 K CB -0.230 32.233 32.500 -0.062 0.000 0.718 3 K HN 0.302 nan 8.250 nan 0.000 0.442 4 I N 1.308 121.843 120.570 -0.059 0.000 2.315 4 I HA -0.264 3.906 4.170 0.000 0.000 0.248 4 I C 2.064 178.160 176.117 -0.035 0.000 1.117 4 I CA 1.757 63.032 61.300 -0.041 0.000 1.404 4 I CB -0.242 37.747 38.000 -0.018 0.000 1.071 4 I HN 0.468 nan 8.210 nan 0.000 0.419 5 T N -1.269 113.268 114.554 -0.028 0.000 2.720 5 T HA -0.100 4.250 4.350 0.000 0.000 0.268 5 T C 1.119 175.803 174.700 -0.026 0.000 1.037 5 T CA 0.872 62.987 62.100 0.026 0.000 1.144 5 T CB -0.923 67.998 68.868 0.088 0.000 0.864 5 T HN 0.457 nan 8.240 nan 0.000 0.444 6 S N 0.744 116.240 115.700 -0.340 0.000 2.601 6 S HA 0.557 5.027 4.470 0.000 0.000 0.271 6 S C -0.311 174.107 174.600 -0.304 0.000 1.305 6 S CA -0.913 56.792 58.200 -0.824 0.000 1.022 6 S CB 1.416 63.802 63.200 -1.356 0.000 0.940 6 S HN 0.268 nan 8.310 nan 0.000 0.525 7 S N 1.130 116.743 115.700 -0.145 0.000 2.596 7 S HA 0.267 4.737 4.470 0.000 0.000 0.318 7 S C 0.793 175.401 174.600 0.013 0.000 1.097 7 S CA -0.697 57.508 58.200 0.008 0.000 1.080 7 S CB 1.467 64.749 63.200 0.137 0.000 0.991 7 S HN 0.868 nan 8.310 nan 0.000 0.471 8 Q N 3.214 123.001 119.800 -0.021 0.000 2.079 8 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 8 Q C 1.427 177.452 176.000 0.041 0.000 0.974 8 Q CA 1.668 57.470 55.803 -0.002 0.000 0.840 8 Q CB -0.028 28.702 28.738 -0.014 0.000 0.898 8 Q HN 0.648 nan 8.270 nan 0.000 0.430 9 V N 0.924 120.858 119.914 0.033 0.000 2.358 9 V HA -0.144 3.976 4.120 0.000 0.000 0.246 9 V C 1.538 177.656 176.094 0.039 0.000 1.047 9 V CA 1.346 63.663 62.300 0.030 0.000 1.035 9 V CB -0.669 31.162 31.823 0.013 0.000 0.658 9 V HN 0.292 nan 8.190 nan 0.000 0.452 10 R N 1.632 122.162 120.500 0.050 0.000 2.537 10 R HA 0.067 4.407 4.340 0.000 0.000 0.280 10 R C 0.141 176.515 176.300 0.125 0.000 1.058 10 R CA 0.115 56.232 56.100 0.027 0.000 1.057 10 R CB 0.288 30.550 30.300 -0.063 0.000 0.973 10 R HN 0.507 nan 8.270 nan 0.000 0.438 11 E N 4.347 124.586 120.200 0.065 0.000 2.114 11 E HA 0.134 4.484 4.350 0.000 0.000 0.266 11 E C -0.826 175.830 176.600 0.093 0.000 0.896 11 E CA -0.602 55.877 56.400 0.133 0.000 0.750 11 E CB 0.566 30.313 29.700 0.078 0.000 1.121 11 E HN 0.655 nan 8.360 nan 0.000 0.413 12 H N 1.684 120.793 119.070 0.065 0.000 2.509 12 H HA 0.258 4.814 4.556 0.000 0.000 0.359 12 H C -0.203 175.124 175.328 -0.002 0.000 1.253 12 H CA -0.642 55.426 56.048 0.033 0.000 1.373 12 H CB 1.970 31.762 29.762 0.050 0.000 1.555 12 H HN 0.297 nan 8.280 nan 0.000 0.586 13 V N 1.269 121.244 119.914 0.101 0.000 2.834 13 V HA 0.034 4.154 4.120 0.000 0.000 0.313 13 V C 1.305 177.383 176.094 -0.027 0.000 1.060 13 V CA -0.538 61.779 62.300 0.028 0.000 0.989 13 V CB 1.483 33.321 31.823 0.025 0.000 1.041 13 V HN 0.911 nan 8.190 nan 0.000 0.459 14 K N 1.892 122.231 120.400 -0.102 0.000 2.103 14 K HA -0.214 4.106 4.320 0.000 0.000 0.207 14 K C 1.646 178.209 176.600 -0.062 0.000 1.048 14 K CA 2.331 58.524 56.287 -0.157 0.000 0.930 14 K CB -0.172 32.230 32.500 -0.163 0.000 0.716 14 K HN 0.780 nan 8.250 nan 0.000 0.444 15 E N 0.987 121.168 120.200 -0.031 0.000 2.072 15 E HA -0.096 4.254 4.350 0.000 0.000 0.191 15 E C 2.108 178.700 176.600 -0.013 0.000 0.985 15 E CA 0.808 57.199 56.400 -0.014 0.000 0.801 15 E CB 0.021 29.717 29.700 -0.006 0.000 0.750 15 E HN 0.335 nan 8.360 nan 0.000 0.452 16 L N 1.085 122.315 121.223 0.013 0.000 1.988 16 L HA -0.045 4.295 4.340 0.000 0.000 0.207 16 L C 1.521 178.389 176.870 -0.004 0.000 1.071 16 L CA 0.436 55.311 54.840 0.058 0.000 0.744 16 L CB -0.569 41.579 42.059 0.148 0.000 0.893 16 L HN 0.260 nan 8.230 nan 0.000 0.433 17 L N -1.619 119.540 121.223 -0.106 0.000 2.418 17 L HA 0.173 4.513 4.340 0.000 0.000 0.265 17 L C 1.363 178.033 176.870 -0.333 0.000 1.143 17 L CA -0.460 54.074 54.840 -0.510 0.000 0.809 17 L CB 0.736 42.352 42.059 -0.738 0.000 1.124 17 L HN 0.059 nan 8.230 nan 0.000 0.456 18 K N 2.231 122.384 120.400 -0.411 0.000 1.991 18 K HA -0.211 4.109 4.320 0.000 0.000 0.212 18 K C 0.937 177.527 176.600 -0.017 0.000 1.049 18 K CA 1.802 57.987 56.287 -0.171 0.000 0.932 18 K CB -0.311 32.105 32.500 -0.140 0.000 0.717 18 K HN 0.784 nan 8.250 nan 0.000 0.441 19 Y N 0.252 120.416 120.300 -0.227 0.000 2.817 19 Y HA -0.426 4.125 4.550 0.000 0.000 0.471 19 Y C -0.412 175.455 175.900 -0.056 0.000 1.142 19 Y CA 1.938 59.981 58.100 -0.096 0.000 2.725 19 Y CB -1.423 37.004 38.460 -0.056 0.000 1.169 19 Y HN 0.256 nan 8.280 nan 0.000 0.619 20 S N 3.354 119.155 115.700 0.167 0.000 2.410 20 S HA 0.482 4.952 4.470 0.000 0.000 0.304 20 S C -0.248 174.402 174.600 0.085 0.000 1.095 20 S CA -0.051 58.194 58.200 0.075 0.000 1.089 20 S CB 1.105 64.328 63.200 0.038 0.000 0.968 20 S HN 0.608 nan 8.310 nan 0.000 0.480 21 N N 1.476 120.195 118.700 0.033 0.000 3.197 21 N HA -0.067 4.673 4.740 0.000 0.000 0.319 21 N C 0.341 175.848 175.510 -0.006 0.000 1.276 21 N CA -0.433 52.624 53.050 0.012 0.000 0.799 21 N CB -0.160 38.330 38.487 0.005 0.000 1.793 21 N HN 0.498 nan 8.380 nan 0.000 0.349 22 E N 0.037 120.225 120.200 -0.021 0.000 2.047 22 E HA -0.047 4.303 4.350 0.000 0.000 0.191 22 E C 1.106 177.685 176.600 -0.036 0.000 0.987 22 E CA 2.075 58.465 56.400 -0.018 0.000 0.799 22 E CB -0.022 29.669 29.700 -0.014 0.000 0.752 22 E HN 0.547 nan 8.360 nan 0.000 0.449 23 T N 0.864 115.351 114.554 -0.112 0.000 2.821 23 T HA -0.137 4.213 4.350 0.000 0.000 0.267 23 T C 1.763 176.430 174.700 -0.054 0.000 1.046 23 T CA 1.233 63.262 62.100 -0.119 0.000 1.139 23 T CB -0.111 68.600 68.868 -0.262 0.000 0.871 23 T HN 0.123 nan 8.240 nan 0.000 0.454 24 K N 1.366 121.726 120.400 -0.068 0.000 2.362 24 K HA -0.034 4.286 4.320 0.000 0.000 0.200 24 K C 1.966 178.679 176.600 0.189 0.000 1.046 24 K CA 0.837 57.168 56.287 0.074 0.000 0.952 24 K CB -0.010 32.527 32.500 0.062 0.000 0.753 24 K HN 0.223 nan 8.250 nan 0.000 0.466 25 K N 0.564 121.065 120.400 0.169 0.000 2.074 25 K HA -0.191 4.129 4.320 0.000 0.000 0.209 25 K C 2.291 178.838 176.600 -0.087 0.000 1.048 25 K CA 1.530 57.959 56.287 0.236 0.000 0.926 25 K CB -0.133 32.469 32.500 0.171 0.000 0.713 25 K HN 0.163 nan 8.250 nan 0.000 0.444 26 R N 1.115 121.583 120.500 -0.054 0.000 2.075 26 R HA -0.116 4.224 4.340 0.000 0.000 0.232 26 R C 1.690 177.916 176.300 -0.122 0.000 1.126 26 R CA 1.735 57.773 56.100 -0.102 0.000 0.963 26 R CB -0.088 30.201 30.300 -0.017 0.000 0.858 26 R HN 0.190 nan 8.270 nan 0.000 0.435 27 N N 0.049 118.749 118.700 0.000 0.000 2.223 27 N HA -0.150 4.590 4.740 0.000 0.000 0.185 27 N C 0.218 175.742 175.510 0.023 0.000 1.016 27 N CA 1.135 54.224 53.050 0.065 0.000 0.863 27 N CB -0.186 38.428 38.487 0.212 0.000 0.983 27 N HN 0.248 nan 8.380 nan 0.000 0.429 28 F N -0.032 119.944 119.950 0.043 0.000 2.413 28 F HA 0.335 4.862 4.527 0.000 0.000 0.359 28 F C 0.937 176.750 175.800 0.022 0.000 1.122 28 F CA -0.829 57.189 58.000 0.029 0.000 1.160 28 F CB 0.496 39.507 39.000 0.019 0.000 1.146 28 F HN -0.141 nan 8.300 nan 0.000 0.514 29 L N 2.794 123.997 121.223 -0.034 0.000 2.162 29 L HA 0.142 4.482 4.340 0.000 0.000 0.205 29 L C 1.164 178.028 176.870 -0.010 0.000 1.086 29 L CA 0.538 55.328 54.840 -0.084 0.000 0.778 29 L CB -0.135 41.910 42.059 -0.023 0.000 0.928 29 L HN 0.650 nan 8.230 nan 0.000 0.446 30 E N -0.180 120.095 120.200 0.124 0.000 2.459 30 E HA -0.164 4.186 4.350 0.000 0.000 0.264 30 E C 0.906 177.595 176.600 0.149 0.000 1.055 30 E CA 0.530 57.010 56.400 0.133 0.000 0.957 30 E CB 0.930 30.711 29.700 0.135 0.000 0.952 30 E HN 0.108 nan 8.360 nan 0.000 0.448 31 T N 1.291 115.901 114.554 0.093 0.000 2.788 31 T HA -0.090 4.260 4.350 0.000 0.000 0.268 31 T C 0.721 175.478 174.700 0.094 0.000 1.044 31 T CA 0.609 62.756 62.100 0.078 0.000 1.139 31 T CB 0.158 69.053 68.868 0.046 0.000 0.867 31 T HN 0.196 nan 8.240 nan 0.000 0.454 32 V N 1.477 121.443 119.914 0.087 0.000 2.863 32 V HA 0.348 4.468 4.120 0.000 0.000 0.307 32 V C -0.407 175.725 176.094 0.063 0.000 1.061 32 V CA -1.035 61.301 62.300 0.060 0.000 1.024 32 V CB 1.498 33.338 31.823 0.029 0.000 1.049 32 V HN 0.469 nan 8.190 nan 0.000 0.471 33 E N 5.232 125.426 120.200 -0.008 0.000 2.415 33 E HA 0.192 4.542 4.350 0.000 0.000 0.260 33 E C -0.799 175.683 176.600 -0.197 0.000 1.016 33 E CA 0.098 56.417 56.400 -0.135 0.000 0.924 33 E CB 0.432 30.059 29.700 -0.121 0.000 0.961 33 E HN 0.450 nan 8.360 nan 0.000 0.459 34 L N 2.893 123.890 121.223 -0.378 0.000 2.379 34 L HA 0.182 4.522 4.340 0.000 0.000 0.269 34 L C 0.330 177.041 176.870 -0.265 0.000 1.084 34 L CA -0.948 53.745 54.840 -0.244 0.000 0.802 34 L CB 0.764 42.734 42.059 -0.150 0.000 1.175 34 L HN 0.380 nan 8.230 nan 0.000 0.448 35 Q N 0.953 120.665 119.800 -0.147 0.000 2.293 35 Q HA 0.328 4.668 4.340 0.000 0.000 0.251 35 Q C -0.460 175.474 176.000 -0.110 0.000 0.930 35 Q CA -0.105 55.623 55.803 -0.126 0.000 0.893 35 Q CB 1.729 30.420 28.738 -0.079 0.000 1.215 35 Q HN 0.368 nan 8.270 nan 0.000 0.425 36 V N 1.545 121.393 119.914 -0.110 0.000 2.567 36 V HA 0.879 4.999 4.120 0.000 0.000 0.289 36 V C -0.056 175.985 176.094 -0.088 0.000 1.049 36 V CA -0.015 62.231 62.300 -0.090 0.000 0.969 36 V CB 1.204 32.972 31.823 -0.092 0.000 0.995 36 V HN 0.760 nan 8.190 nan 0.000 0.471 37 G N 4.967 113.709 108.800 -0.095 0.000 2.612 37 G HA2 0.657 4.617 3.960 0.000 0.000 0.298 37 G HA3 0.657 4.617 3.960 0.000 0.000 0.298 37 G C -1.903 172.911 174.900 -0.144 0.000 1.336 37 G CA -0.731 44.315 45.100 -0.090 0.000 0.953 37 G HN 0.895 nan 8.290 nan 0.000 0.482 38 L N 0.370 121.517 121.223 -0.126 0.000 2.346 38 L HA 0.757 5.097 4.340 0.000 0.000 0.276 38 L C -0.569 176.276 176.870 -0.041 0.000 1.006 38 L CA -0.787 53.962 54.840 -0.153 0.000 0.817 38 L CB 1.902 43.876 42.059 -0.141 0.000 1.272 38 L HN 0.463 nan 8.230 nan 0.000 0.421 39 K N 3.133 123.527 120.400 -0.010 0.000 2.427 39 K HA 0.547 4.867 4.320 0.000 0.000 0.252 39 K C -1.561 175.102 176.600 0.104 0.000 0.931 39 K CA -0.819 55.499 56.287 0.052 0.000 0.793 39 K CB 1.977 34.508 32.500 0.051 0.000 1.211 39 K HN 0.440 nan 8.250 nan 0.000 0.426 40 N N 0.662 119.437 118.700 0.126 0.000 2.262 40 N HA 0.282 5.022 4.740 0.000 0.000 0.295 40 N C -1.867 173.763 175.510 0.200 0.000 1.161 40 N CA -0.687 52.453 53.050 0.150 0.000 0.767 40 N CB 0.991 39.547 38.487 0.117 0.000 1.499 40 N HN 0.403 nan 8.380 nan 0.000 0.476 41 Y N 0.773 121.116 120.300 0.071 0.000 2.342 41 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 41 Y C -1.096 174.837 175.900 0.056 0.000 0.965 41 Y CA -0.954 57.184 58.100 0.064 0.000 1.159 41 Y CB 0.699 39.195 38.460 0.060 0.000 1.157 41 Y HN 0.426 nan 8.280 nan 0.000 0.486 42 D N 8.313 128.569 120.400 -0.240 0.000 2.391 42 D HA 0.319 4.959 4.640 0.000 0.000 0.245 42 D C -2.939 173.101 176.300 -0.433 0.000 1.069 42 D CA -1.953 51.902 54.000 -0.241 0.000 0.831 42 D CB 2.541 43.300 40.800 -0.068 0.000 1.204 42 D HN 0.286 nan 8.370 nan 0.000 0.503 43 P HA 0.095 nan 4.420 nan 0.000 0.269 43 P C -0.781 176.432 177.300 -0.145 0.000 1.252 43 P CA 0.271 63.202 63.100 -0.283 0.000 0.780 43 P CB 0.366 31.940 31.700 -0.209 0.000 0.829 44 Q N 2.837 122.586 119.800 -0.085 0.000 2.648 44 Q HA 0.642 4.982 4.340 0.000 0.000 0.300 44 Q C -0.922 175.079 176.000 0.001 0.000 0.954 44 Q CA -1.239 54.535 55.803 -0.048 0.000 0.757 44 Q CB 1.710 30.408 28.738 -0.067 0.000 1.482 44 Q HN 0.103 nan 8.270 nan 0.000 0.437 45 R N 0.025 120.524 120.500 -0.001 0.000 2.939 45 R HA 0.303 4.643 4.340 0.000 0.000 0.254 45 R C -0.208 176.113 176.300 0.036 0.000 1.123 45 R CA -0.673 55.440 56.100 0.022 0.000 1.020 45 R CB 0.554 30.861 30.300 0.013 0.000 1.206 45 R HN 0.748 nan 8.270 nan 0.000 0.491 46 D N 0.851 121.274 120.400 0.037 0.000 2.178 46 D HA -0.079 4.561 4.640 0.000 0.000 0.201 46 D C -0.183 176.107 176.300 -0.017 0.000 0.980 46 D CA 1.419 55.447 54.000 0.047 0.000 0.842 46 D CB 0.121 40.934 40.800 0.022 0.000 0.948 46 D HN -0.016 nan 8.370 nan 0.000 0.472 47 K N 1.178 121.505 120.400 -0.122 0.000 2.527 47 K HA 0.023 4.343 4.320 0.000 0.000 0.278 47 K C 1.234 177.609 176.600 -0.375 0.000 0.981 47 K CA 0.139 56.224 56.287 -0.336 0.000 1.009 47 K CB 0.473 32.701 32.500 -0.453 0.000 0.895 47 K HN -0.062 nan 8.250 nan 0.000 0.493 48 R N 2.387 122.597 120.500 -0.482 0.000 2.081 48 R HA -0.134 4.206 4.340 0.000 0.000 0.235 48 R C 2.101 178.242 176.300 -0.265 0.000 1.131 48 R CA 1.741 57.667 56.100 -0.289 0.000 0.960 48 R CB -0.736 29.428 30.300 -0.227 0.000 0.856 48 R HN 0.765 nan 8.270 nan 0.000 0.436 49 F N 1.264 121.150 119.950 -0.107 0.000 2.186 49 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 49 F C 2.320 178.012 175.800 -0.180 0.000 1.090 49 F CA 0.788 58.712 58.000 -0.126 0.000 1.307 49 F CB -1.005 37.946 39.000 -0.082 0.000 1.019 49 F HN -0.081 nan 8.300 nan 0.000 0.489 50 S N 0.377 116.147 115.700 0.116 0.000 2.547 50 S HA 0.144 4.614 4.470 0.000 0.000 0.235 50 S C 1.401 175.807 174.600 -0.324 0.000 0.980 50 S CA 0.069 58.243 58.200 -0.042 0.000 0.941 50 S CB -1.337 61.873 63.200 0.016 0.000 0.763 50 S HN 0.444 nan 8.310 nan 0.000 0.532 51 G N 0.992 109.409 108.800 -0.638 0.000 2.554 51 G HA2 0.383 4.343 3.960 0.000 0.000 0.238 51 G HA3 0.383 4.343 3.960 0.000 0.000 0.238 51 G C -0.569 173.903 174.900 -0.714 0.000 1.259 51 G CA -0.361 43.887 45.100 -1.420 0.000 0.843 51 G HN 0.332 nan 8.290 nan 0.000 0.582 52 S N 0.748 116.135 115.700 -0.523 0.000 2.448 52 S HA 0.608 5.078 4.470 0.000 0.000 0.320 52 S C -0.648 173.961 174.600 0.017 0.000 1.071 52 S CA -0.717 57.397 58.200 -0.142 0.000 1.113 52 S CB 0.119 63.298 63.200 -0.035 0.000 0.972 52 S HN 0.528 nan 8.310 nan 0.000 0.465 53 L N 5.147 126.359 121.223 -0.018 0.000 2.505 53 L HA 0.685 5.025 4.340 0.000 0.000 0.266 53 L C -0.997 175.865 176.870 -0.013 0.000 0.954 53 L CA -0.270 54.569 54.840 -0.003 0.000 0.852 53 L CB 1.517 43.508 42.059 -0.114 0.000 1.282 53 L HN 0.757 nan 8.230 nan 0.000 0.403 54 K N 3.435 123.866 120.400 0.051 0.000 3.238 54 K HA 0.450 4.770 4.320 0.000 0.000 0.324 54 K C -2.167 174.508 176.600 0.125 0.000 1.064 54 K CA -0.961 55.366 56.287 0.066 0.000 0.782 54 K CB 1.448 33.967 32.500 0.031 0.000 1.465 54 K HN 0.233 nan 8.250 nan 0.000 0.412 55 L N 2.521 123.812 121.223 0.114 0.000 2.349 55 L HA 0.521 4.861 4.340 0.000 0.000 0.278 55 L C -2.448 174.474 176.870 0.087 0.000 0.996 55 L CA -1.415 53.499 54.840 0.123 0.000 0.825 55 L CB 1.488 43.625 42.059 0.130 0.000 1.243 55 L HN 0.407 nan 8.230 nan 0.000 0.412 56 P HA 0.283 nan 4.420 nan 0.000 0.290 56 P C -1.321 176.011 177.300 0.054 0.000 1.283 56 P CA -0.722 62.416 63.100 0.064 0.000 0.869 56 P CB 1.753 33.493 31.700 0.067 0.000 1.100 57 N N 1.315 120.039 118.700 0.040 0.000 2.444 57 N HA 0.181 4.921 4.740 0.000 0.000 0.262 57 N C -0.828 174.699 175.510 0.029 0.000 0.974 57 N CA -0.411 52.657 53.050 0.031 0.000 0.933 57 N CB 0.612 39.109 38.487 0.018 0.000 1.137 57 N HN 0.326 nan 8.380 nan 0.000 0.498 58 C N 5.313 124.631 119.300 0.029 0.000 2.629 58 C HA 0.175 4.635 4.460 0.000 0.000 0.410 58 C C -0.344 174.658 174.990 0.020 0.000 1.339 58 C CA -1.209 57.825 59.018 0.026 0.000 1.810 58 C CB 0.690 28.444 27.740 0.024 0.000 2.549 58 C HN 0.659 nan 8.230 nan 0.000 0.589 59 P HA -0.143 nan 4.420 nan 0.000 0.215 59 P C 0.123 177.430 177.300 0.011 0.000 1.153 59 P CA 1.468 64.576 63.100 0.013 0.000 0.853 59 P CB 0.323 32.031 31.700 0.014 0.000 0.788 60 R N 0.015 120.522 120.500 0.012 0.000 2.534 60 R HA 0.420 4.760 4.340 0.000 0.000 0.301 60 R C -2.304 174.001 176.300 0.009 0.000 0.961 60 R CA -2.458 53.647 56.100 0.009 0.000 0.871 60 R CB 1.550 31.854 30.300 0.007 0.000 1.170 60 R HN 0.069 nan 8.270 nan 0.000 0.446 61 P HA -0.074 nan 4.420 nan 0.000 0.272 61 P C -0.220 177.082 177.300 0.003 0.000 1.248 61 P CA -0.055 63.052 63.100 0.011 0.000 0.799 61 P CB 0.747 32.455 31.700 0.013 0.000 0.997 62 N N 0.091 118.795 118.700 0.006 0.000 2.396 62 N HA -0.061 4.679 4.740 0.000 0.000 0.180 62 N C 1.180 176.679 175.510 -0.018 0.000 1.028 62 N CA 0.379 53.425 53.050 -0.006 0.000 0.893 62 N CB -0.778 37.709 38.487 0.000 0.000 0.967 62 N HN 0.433 nan 8.380 nan 0.000 0.440 63 M N -0.056 119.539 119.600 -0.008 0.000 2.360 63 M HA -0.248 4.232 4.480 0.000 0.000 0.202 63 M C -0.955 175.334 176.300 -0.018 0.000 0.390 63 M CA 0.261 55.554 55.300 -0.013 0.000 0.470 63 M CB -1.415 31.172 32.600 -0.022 0.000 1.637 63 M HN 0.101 nan 8.290 nan 0.000 0.885 64 S N 0.080 115.774 115.700 -0.011 0.000 2.532 64 S HA 0.750 5.220 4.470 0.000 0.000 0.301 64 S C -0.535 174.059 174.600 -0.010 0.000 1.083 64 S CA -0.907 57.283 58.200 -0.017 0.000 1.025 64 S CB 1.905 65.093 63.200 -0.021 0.000 1.056 64 S HN 0.404 nan 8.310 nan 0.000 0.494 65 I N 4.501 125.054 120.570 -0.029 0.000 2.371 65 I HA 0.456 4.626 4.170 0.000 0.000 0.290 65 I C -0.690 175.373 176.117 -0.089 0.000 1.028 65 I CA -0.522 60.750 61.300 -0.047 0.000 1.345 65 I CB 0.016 37.984 38.000 -0.052 0.000 1.407 65 I HN 0.847 nan 8.210 nan 0.000 0.501 66 C N 6.882 126.101 119.300 -0.136 0.000 2.396 66 C HA 0.563 5.023 4.460 0.000 0.000 0.321 66 C C -0.104 174.408 174.990 -0.796 0.000 1.233 66 C CA -1.192 57.651 59.018 -0.292 0.000 1.440 66 C CB 0.177 27.856 27.740 -0.102 0.000 2.110 66 C HN 0.801 nan 8.230 nan 0.000 0.473 67 I N 3.323 123.486 120.570 -0.677 0.000 2.342 67 I HA 0.603 4.773 4.170 0.000 0.000 0.291 67 I C -1.036 174.586 176.117 -0.824 0.000 1.010 67 I CA -0.347 60.533 61.300 -0.700 0.000 1.308 67 I CB 0.468 38.276 38.000 -0.320 0.000 1.400 67 I HN 0.694 nan 8.210 nan 0.000 0.488 68 F N 5.479 125.425 119.950 -0.008 0.000 2.397 68 F HA 0.672 5.199 4.527 0.000 0.000 0.331 68 F C 0.933 176.738 175.800 0.009 0.000 1.090 68 F CA -0.679 57.331 58.000 0.015 0.000 1.065 68 F CB 1.526 40.533 39.000 0.012 0.000 1.184 68 F HN 0.447 nan 8.300 nan 0.000 0.499 69 G N 0.904 109.808 108.800 0.173 0.000 2.530 69 G HA2 0.566 4.526 3.960 0.000 0.000 0.316 69 G HA3 0.566 4.526 3.960 0.000 0.000 0.316 69 G C -1.793 173.238 174.900 0.219 0.000 1.298 69 G CA -0.628 44.557 45.100 0.142 0.000 0.948 69 G HN 0.537 nan 8.290 nan 0.000 0.486 70 D N 0.753 121.292 120.400 0.232 0.000 2.757 70 D HA 0.539 5.179 4.640 0.000 0.000 0.249 70 D C -0.481 176.034 176.300 0.358 0.000 1.168 70 D CA -0.243 53.987 54.000 0.383 0.000 0.870 70 D CB 2.306 43.432 40.800 0.544 0.000 1.411 70 D HN 0.575 nan 8.370 nan 0.000 0.525 71 A N 2.261 125.204 122.820 0.205 0.000 2.318 71 A HA 0.776 5.096 4.320 0.000 0.000 0.317 71 A C -1.231 176.188 177.584 -0.275 0.000 1.159 71 A CA -0.442 51.631 52.037 0.061 0.000 0.799 71 A CB 0.664 19.655 19.000 -0.014 0.000 1.194 71 A HN 0.437 nan 8.150 nan 0.000 0.479 72 F N 0.169 120.167 119.950 0.080 0.000 2.685 72 F HA 0.573 5.100 4.527 0.000 0.000 0.315 72 F C -0.635 175.197 175.800 0.055 0.000 1.126 72 F CA -0.318 57.729 58.000 0.080 0.000 0.950 72 F CB 2.357 41.419 39.000 0.103 0.000 1.360 72 F HN 0.559 nan 8.300 nan 0.000 0.469 73 D N 0.293 120.831 120.400 0.229 0.000 2.879 73 D HA 0.699 5.339 4.640 0.000 0.000 0.236 73 D C -0.347 176.042 176.300 0.149 0.000 1.171 73 D CA 0.125 54.210 54.000 0.142 0.000 0.868 73 D CB 1.810 42.659 40.800 0.081 0.000 1.598 73 D HN 0.425 nan 8.370 nan 0.000 0.497 74 V N 2.756 122.732 119.914 0.104 0.000 0.690 74 V HA -0.301 3.819 4.120 0.000 0.000 0.092 74 V C 1.180 177.316 176.094 0.069 0.000 0.774 74 V CA 0.749 63.094 62.300 0.074 0.000 3.098 74 V CB -1.118 30.744 31.823 0.064 0.000 0.185 74 V HN 0.726 nan 8.190 nan 0.000 0.074 75 D N 0.115 120.544 120.400 0.048 0.000 2.218 75 D HA -0.118 4.522 4.640 0.000 0.000 0.204 75 D C 1.957 178.265 176.300 0.013 0.000 0.976 75 D CA 1.833 55.847 54.000 0.024 0.000 0.853 75 D CB -0.168 40.641 40.800 0.014 0.000 0.939 75 D HN 0.623 nan 8.370 nan 0.000 0.481 76 R N 1.113 121.638 120.500 0.042 0.000 2.105 76 R HA -0.077 4.263 4.340 0.000 0.000 0.239 76 R C 2.387 178.680 176.300 -0.011 0.000 1.135 76 R CA 1.228 57.337 56.100 0.015 0.000 0.967 76 R CB -0.338 30.096 30.300 0.222 0.000 0.861 76 R HN 0.101 nan 8.270 nan 0.000 0.442 77 A N 1.619 124.503 122.820 0.107 0.000 1.902 77 A HA -0.205 4.115 4.320 0.000 0.000 0.217 77 A C 2.102 179.690 177.584 0.008 0.000 1.181 77 A CA 1.463 53.556 52.037 0.092 0.000 0.623 77 A CB -0.348 18.720 19.000 0.113 0.000 0.818 77 A HN 0.236 nan 8.150 nan 0.000 0.443 78 K N -0.541 119.858 120.400 -0.002 0.000 2.057 78 K HA -0.120 4.200 4.320 0.000 0.000 0.207 78 K C 2.380 178.954 176.600 -0.043 0.000 1.049 78 K CA 1.440 57.717 56.287 -0.018 0.000 0.931 78 K CB -0.220 32.276 32.500 -0.007 0.000 0.714 78 K HN 0.416 nan 8.250 nan 0.000 0.440 79 S N -0.010 115.655 115.700 -0.058 0.000 2.382 79 S HA -0.183 4.287 4.470 0.000 0.000 0.228 79 S C 2.163 176.714 174.600 -0.083 0.000 1.027 79 S CA 1.361 59.519 58.200 -0.070 0.000 0.991 79 S CB -0.548 62.594 63.200 -0.097 0.000 0.823 79 S HN 0.597 nan 8.310 nan 0.000 0.469 80 C N 1.263 120.477 119.300 -0.144 0.000 2.429 80 C HA 0.064 4.524 4.460 0.000 0.000 0.277 80 C C 2.824 177.634 174.990 -0.301 0.000 1.262 80 C CA 1.080 59.929 59.018 -0.281 0.000 1.733 80 C CB -1.777 25.819 27.740 -0.239 0.000 2.010 80 C HN 0.705 nan 8.230 nan 0.000 0.483 81 G N 0.058 108.763 108.800 -0.158 0.000 2.462 81 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 81 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 81 G C 1.649 176.486 174.900 -0.106 0.000 1.121 81 G CA 1.350 46.381 45.100 -0.114 0.000 0.758 81 G HN 0.490 nan 8.290 nan 0.000 0.559 82 V N 0.844 120.700 119.914 -0.097 0.000 2.287 82 V HA -0.093 4.027 4.120 0.000 0.000 0.248 82 V C 0.647 176.696 176.094 -0.076 0.000 1.053 82 V CA 2.065 64.324 62.300 -0.068 0.000 1.027 82 V CB -0.420 31.376 31.823 -0.046 0.000 0.646 82 V HN 0.319 nan 8.190 nan 0.000 0.447 83 D N -0.313 120.011 120.400 -0.127 0.000 2.468 83 D HA 0.679 5.319 4.640 0.000 0.000 0.272 83 D C -0.480 175.616 176.300 -0.341 0.000 1.221 83 D CA 0.620 54.544 54.000 -0.126 0.000 0.860 83 D CB 1.137 41.912 40.800 -0.041 0.000 1.190 83 D HN 0.515 nan 8.370 nan 0.000 0.509 84 A N 1.266 123.937 122.820 -0.249 0.000 2.582 84 A HA 0.337 4.657 4.320 0.000 0.000 0.297 84 A C 0.423 177.975 177.584 -0.055 0.000 1.059 84 A CA -0.610 51.298 52.037 -0.216 0.000 0.705 84 A CB 0.985 19.693 19.000 -0.486 0.000 1.279 84 A HN 0.103 nan 8.150 nan 0.000 0.404 85 M N 0.532 120.160 119.600 0.047 0.000 2.064 85 M HA 0.045 4.525 4.480 0.000 0.000 0.260 85 M C 1.133 177.421 176.300 -0.020 0.000 1.073 85 M CA 1.828 57.125 55.300 -0.005 0.000 1.124 85 M CB -0.940 31.627 32.600 -0.057 0.000 1.326 85 M HN 0.868 nan 8.290 nan 0.000 0.410 86 S N 1.173 116.870 115.700 -0.005 0.000 2.652 86 S HA 0.436 4.906 4.470 0.000 0.000 0.252 86 S C -0.720 173.892 174.600 0.019 0.000 1.219 86 S CA -0.616 57.585 58.200 0.002 0.000 1.151 86 S CB 0.506 63.711 63.200 0.007 0.000 1.080 86 S HN 0.023 nan 8.310 nan 0.000 0.481 87 V N 4.993 124.909 119.914 0.004 0.000 2.599 87 V HA 0.243 4.364 4.120 0.000 0.000 0.300 87 V C 0.103 176.233 176.094 0.059 0.000 1.034 87 V CA 0.250 62.568 62.300 0.030 0.000 1.115 87 V CB 0.357 32.185 31.823 0.009 0.000 0.934 87 V HN 0.741 nan 8.190 nan 0.000 0.485 88 D N 2.615 123.077 120.400 0.104 0.000 2.738 88 D HA 0.385 5.025 4.640 0.000 0.000 0.237 88 D C -0.563 175.795 176.300 0.097 0.000 1.123 88 D CA -0.449 53.603 54.000 0.086 0.000 0.856 88 D CB 2.688 43.536 40.800 0.080 0.000 1.552 88 D HN 0.619 nan 8.370 nan 0.000 0.480 89 D N 0.186 120.624 120.400 0.064 0.000 2.466 89 D HA 0.258 4.898 4.640 0.000 0.000 0.262 89 D C 1.475 177.795 176.300 0.033 0.000 1.177 89 D CA -0.473 53.560 54.000 0.056 0.000 1.035 89 D CB 1.136 41.962 40.800 0.043 0.000 1.105 89 D HN 0.184 nan 8.370 nan 0.000 0.551 90 L N 0.355 121.591 121.223 0.021 0.000 2.201 90 L HA -0.053 4.287 4.340 0.000 0.000 0.212 90 L C 2.287 179.162 176.870 0.008 0.000 1.105 90 L CA 0.797 55.641 54.840 0.005 0.000 0.775 90 L CB -0.441 41.621 42.059 0.005 0.000 0.913 90 L HN 0.473 nan 8.230 nan 0.000 0.440 91 K N 1.043 121.451 120.400 0.014 0.000 2.103 91 K HA -0.189 4.131 4.320 0.000 0.000 0.207 91 K C 1.982 178.589 176.600 0.011 0.000 1.048 91 K CA 1.319 57.614 56.287 0.012 0.000 0.930 91 K CB 0.092 32.601 32.500 0.015 0.000 0.716 91 K HN 0.249 nan 8.250 nan 0.000 0.444 92 K N 0.720 121.129 120.400 0.015 0.000 2.362 92 K HA -0.135 4.185 4.320 0.000 0.000 0.200 92 K C 2.019 178.626 176.600 0.012 0.000 1.046 92 K CA 0.877 57.173 56.287 0.015 0.000 0.952 92 K CB -0.190 32.324 32.500 0.023 0.000 0.753 92 K HN 0.198 nan 8.250 nan 0.000 0.466 93 L N 1.185 122.413 121.223 0.008 0.000 2.081 93 L HA -0.232 4.108 4.340 0.000 0.000 0.212 93 L C 1.230 178.102 176.870 0.004 0.000 1.080 93 L CA 1.882 56.725 54.840 0.004 0.000 0.754 93 L CB -0.726 41.332 42.059 -0.000 0.000 0.893 93 L HN 0.101 nan 8.230 nan 0.000 0.433 94 N N -0.180 118.522 118.700 0.004 0.000 2.120 94 N HA -0.186 4.554 4.740 0.000 0.000 0.188 94 N C 1.671 177.183 175.510 0.004 0.000 1.024 94 N CA 1.707 54.759 53.050 0.004 0.000 0.852 94 N CB -0.217 38.273 38.487 0.004 0.000 1.003 94 N HN 0.453 nan 8.380 nan 0.000 0.424 95 K N 0.712 121.115 120.400 0.005 0.000 2.032 95 K HA -0.078 4.242 4.320 0.000 0.000 0.209 95 K C 1.472 178.074 176.600 0.003 0.000 1.048 95 K CA 1.004 57.294 56.287 0.004 0.000 0.927 95 K CB -0.149 32.354 32.500 0.005 0.000 0.712 95 K HN 0.285 nan 8.250 nan 0.000 0.441 96 N N 0.997 119.699 118.700 0.005 0.000 2.188 96 N HA -0.160 4.580 4.740 0.000 0.000 0.184 96 N C 1.763 177.274 175.510 0.002 0.000 1.018 96 N CA 0.764 53.817 53.050 0.004 0.000 0.858 96 N CB -0.029 38.462 38.487 0.007 0.000 0.989 96 N HN 0.150 nan 8.380 nan 0.000 0.426 97 K N 2.266 122.667 120.400 0.002 0.000 2.063 97 K HA -0.123 4.197 4.320 0.000 0.000 0.208 97 K C 1.580 178.180 176.600 0.000 0.000 1.048 97 K CA 1.301 57.589 56.287 0.001 0.000 0.928 97 K CB -0.023 32.478 32.500 0.001 0.000 0.713 97 K HN 0.144 nan 8.250 nan 0.000 0.442 98 K N -0.405 119.995 120.400 0.001 0.000 2.002 98 K HA -0.144 4.176 4.320 0.000 0.000 0.209 98 K C 1.743 178.342 176.600 -0.001 0.000 1.048 98 K CA 1.738 58.024 56.287 -0.000 0.000 0.930 98 K CB 0.014 32.514 32.500 0.000 0.000 0.714 98 K HN 0.161 nan 8.250 nan 0.000 0.438 99 L N -1.820 119.402 121.223 -0.002 0.000 1.457 99 L HA 0.220 4.560 4.340 0.000 0.000 0.147 99 L C -0.553 176.314 176.870 -0.004 0.000 1.318 99 L CA 0.048 54.887 54.840 -0.003 0.000 1.241 99 L CB -0.076 41.981 42.059 -0.004 0.000 2.558 99 L HN -0.002 nan 8.230 nan 0.000 0.487 100 I N 3.295 123.863 120.570 -0.003 0.000 2.828 100 I HA 0.009 4.179 4.170 0.000 0.000 0.292 100 I C -0.442 175.672 176.117 -0.004 0.000 1.206 100 I CA 0.782 62.079 61.300 -0.005 0.000 1.420 100 I CB -0.057 37.940 38.000 -0.004 0.000 1.368 100 I HN 0.220 nan 8.210 nan 0.000 0.556 101 K N 8.089 128.484 120.400 -0.008 0.000 2.950 101 K HA 0.270 4.590 4.320 0.000 0.000 0.199 101 K C -1.148 175.442 176.600 -0.016 0.000 1.144 101 K CA -0.355 55.926 56.287 -0.009 0.000 0.983 101 K CB 0.837 33.332 32.500 -0.008 0.000 1.187 101 K HN 0.513 nan 8.250 nan 0.000 0.595 102 K N 2.745 123.134 120.400 -0.019 0.000 2.459 102 K HA 0.365 4.685 4.320 0.000 0.000 0.218 102 K C -0.610 175.965 176.600 -0.042 0.000 1.067 102 K CA -0.559 55.709 56.287 -0.031 0.000 1.045 102 K CB 0.099 32.581 32.500 -0.031 0.000 1.623 102 K HN 0.245 nan 8.250 nan 0.000 0.509 103 L N -2.573 118.622 121.223 -0.046 0.000 2.700 103 L HA 0.284 4.624 4.340 0.000 0.000 0.255 103 L C 0.753 177.589 176.870 -0.056 0.000 0.933 103 L CA -0.815 53.988 54.840 -0.062 0.000 0.920 103 L CB 1.128 43.176 42.059 -0.019 0.000 1.472 103 L HN 0.007 nan 8.230 nan 0.000 0.426 104 S N 0.652 116.299 115.700 -0.088 0.000 2.345 104 S HA 0.161 4.631 4.470 0.000 0.000 0.219 104 S C 0.440 175.037 174.600 -0.006 0.000 1.031 104 S CA 1.669 59.834 58.200 -0.059 0.000 0.984 104 S CB 0.016 63.159 63.200 -0.094 0.000 0.874 104 S HN 0.849 nan 8.310 nan 0.000 0.451 105 K N -0.322 120.107 120.400 0.050 0.000 2.533 105 K HA 0.578 4.898 4.320 0.000 0.000 0.272 105 K C -1.765 174.953 176.600 0.197 0.000 0.985 105 K CA -1.086 55.271 56.287 0.116 0.000 0.876 105 K CB 1.583 34.173 32.500 0.150 0.000 1.452 105 K HN -0.124 nan 8.250 nan 0.000 0.439 106 K N 1.047 121.552 120.400 0.175 0.000 2.316 106 K HA 0.363 4.683 4.320 0.000 0.000 0.251 106 K C -1.810 174.931 176.600 0.234 0.000 0.934 106 K CA -0.904 55.505 56.287 0.204 0.000 0.802 106 K CB 1.918 34.485 32.500 0.112 0.000 1.171 106 K HN 0.603 nan 8.250 nan 0.000 0.426 107 Y N 1.417 121.831 120.300 0.190 0.000 2.477 107 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 107 Y C -0.929 175.079 175.900 0.180 0.000 0.981 107 Y CA -0.534 57.685 58.100 0.199 0.000 1.033 107 Y CB 1.922 40.570 38.460 0.313 0.000 1.245 107 Y HN 0.625 nan 8.280 nan 0.000 0.455 108 N N 2.247 120.840 118.700 -0.178 0.000 2.525 108 N HA 0.718 5.458 4.740 0.000 0.000 0.270 108 N C -1.549 173.561 175.510 -0.666 0.000 1.321 108 N CA -0.729 52.037 53.050 -0.474 0.000 0.797 108 N CB 2.118 40.418 38.487 -0.312 0.000 1.529 108 N HN 0.730 nan 8.380 nan 0.000 0.491 109 A N 0.509 122.756 122.820 -0.954 0.000 2.271 109 A HA 0.433 4.753 4.320 0.000 0.000 0.288 109 A C 0.617 178.063 177.584 -0.229 0.000 1.094 109 A CA -0.290 51.461 52.037 -0.478 0.000 0.828 109 A CB -0.042 18.777 19.000 -0.301 0.000 1.091 109 A HN 0.720 nan 8.150 nan 0.000 0.493 110 F N -0.111 119.805 119.950 -0.057 0.000 2.134 110 F HA -0.152 4.375 4.527 0.000 0.000 0.299 110 F C 2.044 177.816 175.800 -0.047 0.000 1.097 110 F CA 1.487 59.461 58.000 -0.044 0.000 1.264 110 F CB -0.133 38.864 39.000 -0.004 0.000 1.001 110 F HN 0.601 nan 8.300 nan 0.000 0.479 111 I N 0.175 120.854 120.570 0.181 0.000 2.208 111 I HA -0.355 3.815 4.170 0.000 0.000 0.245 111 I C 2.512 178.640 176.117 0.018 0.000 1.097 111 I CA 1.440 62.789 61.300 0.082 0.000 1.363 111 I CB -0.232 37.817 38.000 0.082 0.000 1.051 111 I HN 0.117 nan 8.210 nan 0.000 0.413 112 A N -0.605 122.181 122.820 -0.055 0.000 2.015 112 A HA -0.173 4.147 4.320 0.000 0.000 0.219 112 A C 2.313 179.855 177.584 -0.070 0.000 1.163 112 A CA 1.790 53.762 52.037 -0.108 0.000 0.646 112 A CB -0.697 18.143 19.000 -0.266 0.000 0.806 112 A HN 0.485 nan 8.150 nan 0.000 0.448 113 S N 0.430 116.107 115.700 -0.038 0.000 2.440 113 S HA -0.217 4.253 4.470 0.000 0.000 0.238 113 S C 1.798 176.394 174.600 -0.006 0.000 1.010 113 S CA 1.491 59.683 58.200 -0.015 0.000 0.972 113 S CB -0.394 62.828 63.200 0.036 0.000 0.774 113 S HN 0.921 nan 8.310 nan 0.000 0.501 114 E N 1.177 121.375 120.200 -0.002 0.000 2.077 114 E HA -0.122 4.228 4.350 0.000 0.000 0.193 114 E C 1.767 178.362 176.600 -0.007 0.000 0.989 114 E CA 1.496 57.895 56.400 -0.002 0.000 0.800 114 E CB -0.492 29.209 29.700 0.001 0.000 0.746 114 E HN 0.395 nan 8.360 nan 0.000 0.452 115 V N 1.644 121.549 119.914 -0.014 0.000 2.548 115 V HA -0.184 3.936 4.120 0.000 0.000 0.249 115 V C 2.488 178.571 176.094 -0.019 0.000 1.055 115 V CA 1.342 63.632 62.300 -0.016 0.000 1.065 115 V CB -0.589 31.222 31.823 -0.021 0.000 0.681 115 V HN 0.276 nan 8.190 nan 0.000 0.462 116 L N -0.276 120.930 121.223 -0.028 0.000 2.079 116 L HA -0.215 4.125 4.340 0.000 0.000 0.210 116 L C 2.329 179.191 176.870 -0.014 0.000 1.081 116 L CA 1.719 56.541 54.840 -0.029 0.000 0.752 116 L CB -0.196 41.839 42.059 -0.041 0.000 0.896 116 L HN 0.267 nan 8.230 nan 0.000 0.433 117 I N -0.306 120.259 120.570 -0.008 0.000 2.264 117 I HA -0.336 3.834 4.170 0.000 0.000 0.248 117 I C 2.247 178.364 176.117 -0.001 0.000 1.111 117 I CA 1.206 62.505 61.300 -0.002 0.000 1.382 117 I CB -0.120 37.880 38.000 0.000 0.000 1.060 117 I HN 0.270 nan 8.210 nan 0.000 0.418 118 K N 0.468 120.866 120.400 -0.002 0.000 2.103 118 K HA -0.229 4.091 4.320 0.000 0.000 0.207 118 K C 1.905 178.505 176.600 -0.001 0.000 1.048 118 K CA 1.512 57.798 56.287 -0.001 0.000 0.930 118 K CB -0.688 31.811 32.500 -0.002 0.000 0.716 118 K HN 0.555 nan 8.250 nan 0.000 0.444 119 Q N 0.794 120.593 119.800 -0.002 0.000 2.224 119 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 119 Q C 2.154 178.155 176.000 0.002 0.000 0.970 119 Q CA 1.319 57.121 55.803 -0.001 0.000 0.865 119 Q CB -0.410 28.327 28.738 -0.003 0.000 0.922 119 Q HN 0.318 nan 8.270 nan 0.000 0.445 120 V N -0.774 119.142 119.914 0.003 0.000 2.287 120 V HA -0.153 3.967 4.120 0.000 0.000 0.248 120 V C -0.805 175.293 176.094 0.007 0.000 1.053 120 V CA 1.346 63.650 62.300 0.007 0.000 1.027 120 V CB -2.002 29.828 31.823 0.011 0.000 0.646 120 V HN 0.144 nan 8.190 nan 0.000 0.447 121 P HA -0.169 nan 4.420 nan 0.000 0.216 121 P C 1.831 179.133 177.300 0.003 0.000 1.157 121 P CA 1.911 65.014 63.100 0.005 0.000 0.880 121 P CB -0.294 31.408 31.700 0.003 0.000 0.791 122 R N -0.613 119.889 120.500 0.002 0.000 2.066 122 R HA 0.023 4.363 4.340 0.000 0.000 0.232 122 R C 2.536 178.836 176.300 0.001 0.000 1.131 122 R CA 1.065 57.166 56.100 0.001 0.000 0.955 122 R CB -1.461 28.840 30.300 0.001 0.000 0.851 122 R HN 0.306 nan 8.270 nan 0.000 0.432 123 L N 0.552 121.777 121.223 0.002 0.000 2.093 123 L HA -0.138 4.202 4.340 0.000 0.000 0.208 123 L C 2.459 179.330 176.870 0.001 0.000 1.085 123 L CA 0.477 55.318 54.840 0.002 0.000 0.755 123 L CB -0.466 41.596 42.059 0.004 0.000 0.904 123 L HN 0.092 nan 8.230 nan 0.000 0.435 124 L N 0.443 121.670 121.223 0.008 0.000 2.046 124 L HA -0.087 4.253 4.340 0.000 0.000 0.208 124 L C 2.374 179.250 176.870 0.011 0.000 1.077 124 L CA 2.064 56.913 54.840 0.016 0.000 0.747 124 L CB -1.053 41.018 42.059 0.020 0.000 0.896 124 L HN 0.138 nan 8.230 nan 0.000 0.432 125 G N -0.096 108.706 108.800 0.004 0.000 2.446 125 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 125 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 125 G C -0.460 174.435 174.900 -0.008 0.000 1.168 125 G CA 0.829 45.928 45.100 -0.001 0.000 0.771 125 G HN 0.484 nan 8.290 nan 0.000 0.551 126 P HA 0.075 nan 4.420 nan 0.000 0.237 126 P C 0.406 177.684 177.300 -0.037 0.000 1.178 126 P CA 0.722 63.808 63.100 -0.023 0.000 0.766 126 P CB 0.359 32.046 31.700 -0.022 0.000 0.876 127 Q N -1.902 117.879 119.800 -0.031 0.000 2.503 127 Q HA -0.156 4.184 4.340 0.000 0.000 0.267 127 Q C 0.851 176.792 176.000 -0.098 0.000 1.030 127 Q CA 0.346 56.118 55.803 -0.052 0.000 1.041 127 Q CB -2.221 26.474 28.738 -0.071 0.000 1.406 127 Q HN 0.233 nan 8.270 nan 0.000 0.524 128 L N -1.383 119.806 121.223 -0.057 0.000 2.217 128 L HA 0.038 4.378 4.340 0.000 0.000 0.211 128 L C 1.252 178.107 176.870 -0.025 0.000 1.107 128 L CA 0.752 55.566 54.840 -0.044 0.000 0.783 128 L CB -0.346 41.704 42.059 -0.015 0.000 0.919 128 L HN 0.260 nan 8.230 nan 0.000 0.442 129 S N 0.843 116.541 115.700 -0.003 0.000 2.573 129 S HA -0.005 4.465 4.470 0.000 0.000 0.297 129 S C 0.241 174.861 174.600 0.033 0.000 1.280 129 S CA -0.398 57.812 58.200 0.018 0.000 1.061 129 S CB 0.206 63.425 63.200 0.031 0.000 0.812 129 S HN 0.101 nan 8.310 nan 0.000 0.500 130 K N 2.977 123.383 120.400 0.011 0.000 2.401 130 K HA 0.580 4.900 4.320 0.000 0.000 0.278 130 K C -0.147 176.478 176.600 0.042 0.000 1.018 130 K CA 0.199 56.482 56.287 -0.007 0.000 0.981 130 K CB 0.703 33.145 32.500 -0.097 0.000 0.933 130 K HN 0.641 nan 8.250 nan 0.000 0.477 131 A N 1.121 123.994 122.820 0.089 0.000 2.547 131 A HA 0.576 4.896 4.320 0.000 0.000 0.297 131 A C 0.962 178.592 177.584 0.076 0.000 1.056 131 A CA -0.488 51.611 52.037 0.102 0.000 0.688 131 A CB 1.402 20.506 19.000 0.174 0.000 1.282 131 A HN 0.632 nan 8.150 nan 0.000 0.400 132 G N 0.809 109.636 108.800 0.046 0.000 2.450 132 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 132 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 132 G C 1.213 176.125 174.900 0.019 0.000 1.130 132 G CA 1.349 46.476 45.100 0.045 0.000 0.760 132 G HN 0.809 nan 8.290 nan 0.000 0.557 133 K N -0.381 119.996 120.400 -0.037 0.000 2.032 133 K HA -0.072 4.248 4.320 0.000 0.000 0.209 133 K C 0.358 176.841 176.600 -0.195 0.000 1.048 133 K CA 0.781 56.969 56.287 -0.164 0.000 0.927 133 K CB -0.183 32.125 32.500 -0.320 0.000 0.712 133 K HN 0.365 nan 8.250 nan 0.000 0.441 134 F N 1.466 121.434 119.950 0.030 0.000 2.508 134 F HA 0.252 4.779 4.527 0.000 0.000 0.329 134 F C -2.210 173.600 175.800 0.016 0.000 1.198 134 F CA -3.028 54.991 58.000 0.032 0.000 1.268 134 F CB 0.151 39.172 39.000 0.035 0.000 1.584 134 F HN -0.239 nan 8.300 nan 0.000 0.570 135 P HA -0.141 nan 4.420 nan 0.000 0.116 135 P C 0.881 178.202 177.300 0.035 0.000 0.836 135 P CA 1.002 64.149 63.100 0.079 0.000 1.148 135 P CB -0.398 31.353 31.700 0.086 0.000 1.585 136 T N -1.438 113.035 114.554 -0.136 0.000 3.014 136 T HA 0.189 4.539 4.350 0.000 0.000 0.250 136 T C -2.100 171.945 174.700 -1.091 0.000 1.060 136 T CA -0.362 61.420 62.100 -0.529 0.000 1.040 136 T CB -0.459 68.275 68.868 -0.224 0.000 0.971 136 T HN 0.194 nan 8.240 nan 0.000 0.497 137 P HA 0.703 nan 4.420 nan 0.000 0.307 137 P C -1.207 175.746 177.300 -0.578 0.000 1.417 137 P CA -0.674 62.052 63.100 -0.623 0.000 0.973 137 P CB 2.572 34.045 31.700 -0.378 0.000 1.048 138 V N 1.498 121.091 119.914 -0.536 0.000 3.098 138 V HA 0.190 4.310 4.120 0.000 0.000 0.294 138 V C 1.184 177.093 176.094 -0.309 0.000 1.351 138 V CA -0.480 61.518 62.300 -0.503 0.000 0.999 138 V CB 1.544 33.331 31.823 -0.060 0.000 1.104 138 V HN 0.327 nan 8.190 nan 0.000 0.438 139 S N -0.297 115.241 115.700 -0.271 0.000 2.428 139 S HA -0.061 4.409 4.470 0.000 0.000 0.230 139 S C 0.767 175.222 174.600 -0.242 0.000 1.014 139 S CA 1.100 59.239 58.200 -0.101 0.000 0.957 139 S CB -0.300 62.906 63.200 0.010 0.000 0.784 139 S HN 0.903 nan 8.310 nan 0.000 0.499 140 H N 2.878 121.927 119.070 -0.034 0.000 3.268 140 H HA 0.148 4.704 4.556 0.000 0.000 0.213 140 H C 1.523 176.735 175.328 -0.193 0.000 1.858 140 H CA -0.223 55.771 56.048 -0.089 0.000 1.386 140 H CB -0.620 29.106 29.762 -0.060 0.000 1.734 140 H HN 0.417 nan 8.280 nan 0.000 0.612 141 N N 0.670 119.208 118.700 -0.270 0.000 2.188 141 N HA -0.169 4.571 4.740 0.000 0.000 0.184 141 N C 1.073 175.864 175.510 -1.198 0.000 1.018 141 N CA 1.296 53.944 53.050 -0.670 0.000 0.858 141 N CB 0.128 38.234 38.487 -0.634 0.000 0.989 141 N HN 0.569 nan 8.380 nan 0.000 0.426 142 D N 1.093 121.171 120.400 -0.537 0.000 2.117 142 D HA -0.218 4.422 4.640 0.000 0.000 0.198 142 D C 1.331 177.489 176.300 -0.237 0.000 0.982 142 D CA 1.196 55.040 54.000 -0.259 0.000 0.828 142 D CB -0.646 40.104 40.800 -0.082 0.000 0.967 142 D HN 0.247 nan 8.370 nan 0.000 0.464 143 D N 0.329 120.601 120.400 -0.213 0.000 2.117 143 D HA -0.134 4.506 4.640 0.000 0.000 0.197 143 D C 2.251 178.417 176.300 -0.222 0.000 0.987 143 D CA 0.645 54.555 54.000 -0.151 0.000 0.829 143 D CB -0.050 40.706 40.800 -0.074 0.000 0.961 143 D HN 0.039 nan 8.370 nan 0.000 0.460 144 L N -0.036 120.965 121.223 -0.369 0.000 2.093 144 L HA -0.148 4.192 4.340 0.000 0.000 0.208 144 L C 2.106 178.657 176.870 -0.532 0.000 1.085 144 L CA 1.178 55.778 54.840 -0.399 0.000 0.755 144 L CB -1.118 40.724 42.059 -0.361 0.000 0.904 144 L HN 0.258 nan 8.230 nan 0.000 0.435 145 Y N 0.109 120.045 120.300 -0.607 0.000 2.181 145 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 145 Y C 2.673 178.296 175.900 -0.462 0.000 1.146 145 Y CA 0.934 58.640 58.100 -0.657 0.000 1.164 145 Y CB -1.447 36.664 38.460 -0.582 0.000 0.982 145 Y HN 0.131 nan 8.280 nan 0.000 0.515 146 G N 0.244 108.966 108.800 -0.129 0.000 2.418 146 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 146 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 146 G C 1.668 176.515 174.900 -0.087 0.000 1.158 146 G CA 0.962 46.010 45.100 -0.088 0.000 0.771 146 G HN 0.342 nan 8.290 nan 0.000 0.545 147 K N 0.269 120.605 120.400 -0.107 0.000 2.025 147 K HA -0.050 4.270 4.320 0.000 0.000 0.207 147 K C 2.745 179.314 176.600 -0.052 0.000 1.049 147 K CA 1.532 57.780 56.287 -0.066 0.000 0.933 147 K CB -0.484 31.987 32.500 -0.049 0.000 0.714 147 K HN 0.367 nan 8.250 nan 0.000 0.438 148 V N -1.097 118.753 119.914 -0.106 0.000 2.407 148 V HA -0.208 3.912 4.120 0.000 0.000 0.248 148 V C 2.217 178.321 176.094 0.017 0.000 1.055 148 V CA 2.263 64.525 62.300 -0.064 0.000 1.049 148 V CB -1.070 30.694 31.823 -0.099 0.000 0.662 148 V HN 0.243 nan 8.190 nan 0.000 0.455 149 T N 0.073 114.595 114.554 -0.053 0.000 2.821 149 T HA -0.194 4.156 4.350 0.000 0.000 0.267 149 T C 1.657 176.415 174.700 0.097 0.000 1.046 149 T CA 1.955 64.147 62.100 0.153 0.000 1.139 149 T CB -0.519 68.455 68.868 0.176 0.000 0.871 149 T HN 0.787 nan 8.240 nan 0.000 0.454 150 D N 0.091 120.512 120.400 0.035 0.000 2.097 150 D HA -0.082 4.558 4.640 0.000 0.000 0.195 150 D C 0.324 176.647 176.300 0.037 0.000 0.989 150 D CA 1.431 55.447 54.000 0.027 0.000 0.827 150 D CB 0.266 41.070 40.800 0.006 0.000 0.966 150 D HN 0.245 nan 8.370 nan 0.000 0.456 151 V N -0.221 119.719 119.914 0.043 0.000 5.636 151 V HA -0.086 4.034 4.120 0.000 0.000 0.262 151 V C -0.246 175.874 176.094 0.044 0.000 1.017 151 V CA -0.539 61.794 62.300 0.054 0.000 1.587 151 V CB -1.475 30.379 31.823 0.051 0.000 0.239 151 V HN 0.250 nan 8.190 nan 0.000 0.437 152 R N 1.001 121.529 120.500 0.045 0.000 2.441 152 R HA 0.726 5.066 4.340 0.000 0.000 0.284 152 R C 0.210 176.548 176.300 0.063 0.000 1.070 152 R CA 0.384 56.513 56.100 0.048 0.000 1.047 152 R CB 1.599 31.924 30.300 0.042 0.000 1.016 152 R HN 0.630 nan 8.270 nan 0.000 0.477 153 S N 1.035 116.774 115.700 0.065 0.000 2.600 153 S HA 0.382 4.852 4.470 0.000 0.000 0.300 153 S C -0.957 173.694 174.600 0.085 0.000 1.087 153 S CA -0.506 57.733 58.200 0.064 0.000 0.965 153 S CB 1.937 65.168 63.200 0.051 0.000 1.089 153 S HN 0.618 nan 8.310 nan 0.000 0.496 154 T N 2.601 117.202 114.554 0.079 0.000 2.888 154 T HA 0.698 5.048 4.350 0.000 0.000 0.284 154 T C -0.945 173.849 174.700 0.157 0.000 1.017 154 T CA -0.573 61.600 62.100 0.122 0.000 1.022 154 T CB 0.422 69.293 68.868 0.005 0.000 1.013 154 T HN 0.541 nan 8.240 nan 0.000 0.465 155 I N 3.413 124.139 120.570 0.260 0.000 2.533 155 I HA 0.600 4.770 4.170 0.000 0.000 0.290 155 I C -1.209 175.108 176.117 0.334 0.000 1.056 155 I CA -0.900 60.539 61.300 0.232 0.000 1.057 155 I CB 1.858 39.958 38.000 0.166 0.000 1.240 155 I HN 0.498 nan 8.210 nan 0.000 0.423 156 K N 7.302 127.879 120.400 0.295 0.000 2.513 156 K HA 0.395 4.715 4.320 0.000 0.000 0.251 156 K C -1.139 175.620 176.600 0.264 0.000 0.939 156 K CA -0.551 55.936 56.287 0.334 0.000 0.793 156 K CB 1.039 33.759 32.500 0.367 0.000 1.241 156 K HN 0.319 nan 8.250 nan 0.000 0.431 157 F N 2.344 122.338 119.950 0.073 0.000 2.418 157 F HA 0.492 5.019 4.527 0.000 0.000 0.341 157 F C 0.072 175.907 175.800 0.059 0.000 1.120 157 F CA -0.324 57.709 58.000 0.054 0.000 1.232 157 F CB 0.560 39.576 39.000 0.028 0.000 1.175 157 F HN 0.377 nan 8.300 nan 0.000 0.569 158 Q N 3.328 123.036 119.800 -0.152 0.000 2.185 158 Q HA 0.327 4.667 4.340 0.000 0.000 0.225 158 Q C 1.411 177.152 176.000 -0.431 0.000 0.983 158 Q CA -0.611 55.014 55.803 -0.297 0.000 0.950 158 Q CB 1.155 29.842 28.738 -0.085 0.000 1.176 158 Q HN 0.949 nan 8.270 nan 0.000 0.510 159 L N 0.315 121.352 121.223 -0.310 0.000 2.131 159 L HA -0.146 4.194 4.340 0.000 0.000 0.210 159 L C 2.171 179.032 176.870 -0.015 0.000 1.092 159 L CA 1.067 55.818 54.840 -0.147 0.000 0.759 159 L CB -0.396 41.606 42.059 -0.095 0.000 0.903 159 L HN 0.526 nan 8.230 nan 0.000 0.435 160 K N 1.623 122.019 120.400 -0.008 0.000 2.280 160 K HA -0.173 4.147 4.320 0.000 0.000 0.202 160 K C 0.831 177.506 176.600 0.125 0.000 1.047 160 K CA 1.234 57.552 56.287 0.053 0.000 0.942 160 K CB 0.052 32.575 32.500 0.038 0.000 0.739 160 K HN 0.389 nan 8.250 nan 0.000 0.457 161 K N -1.884 118.601 120.400 0.141 0.000 3.338 161 K HA -0.106 4.214 4.320 0.000 0.000 0.292 161 K C -0.935 175.794 176.600 0.214 0.000 1.268 161 K CA 0.584 56.997 56.287 0.209 0.000 0.853 161 K CB -2.574 30.041 32.500 0.191 0.000 1.342 161 K HN -0.075 nan 8.250 nan 0.000 0.501 162 V N 0.863 120.885 119.914 0.180 0.000 2.612 162 V HA 0.693 4.813 4.120 0.000 0.000 0.301 162 V C -0.029 176.153 176.094 0.146 0.000 1.046 162 V CA -0.866 61.538 62.300 0.173 0.000 0.946 162 V CB 1.570 33.475 31.823 0.137 0.000 1.003 162 V HN 0.325 nan 8.190 nan 0.000 0.459 163 L N 3.323 124.629 121.223 0.138 0.000 2.381 163 L HA 0.857 5.197 4.340 0.000 0.000 0.268 163 L C -0.909 176.024 176.870 0.106 0.000 0.997 163 L CA 0.246 55.167 54.840 0.136 0.000 0.818 163 L CB 1.763 43.905 42.059 0.138 0.000 1.310 163 L HN 0.858 nan 8.230 nan 0.000 0.416 164 C N 4.654 124.010 119.300 0.094 0.000 2.985 164 C HA 0.857 5.317 4.460 0.000 0.000 0.314 164 C C -1.037 173.988 174.990 0.058 0.000 1.215 164 C CA -1.105 57.951 59.018 0.063 0.000 1.414 164 C CB 1.419 29.189 27.740 0.049 0.000 1.842 164 C HN 0.972 nan 8.230 nan 0.000 0.477 165 L N -0.116 121.127 121.223 0.034 0.000 2.724 165 L HA 0.898 5.238 4.340 0.000 0.000 0.258 165 L C -0.623 176.246 176.870 -0.000 0.000 0.967 165 L CA -0.638 54.218 54.840 0.027 0.000 0.891 165 L CB 1.352 43.438 42.059 0.046 0.000 1.456 165 L HN 0.755 nan 8.230 nan 0.000 0.416 166 A N 1.507 124.324 122.820 -0.005 0.000 2.366 166 A HA 0.619 4.939 4.320 0.000 0.000 0.272 166 A C 0.566 178.139 177.584 -0.019 0.000 1.135 166 A CA -0.150 51.873 52.037 -0.023 0.000 0.804 166 A CB 1.039 20.025 19.000 -0.024 0.000 1.064 166 A HN 0.751 nan 8.150 nan 0.000 0.499 167 V N 0.938 120.830 119.914 -0.036 0.000 3.565 167 V HA 0.516 4.636 4.120 0.000 0.000 0.260 167 V C 0.971 177.050 176.094 -0.025 0.000 1.231 167 V CA 1.282 63.566 62.300 -0.027 0.000 1.100 167 V CB -1.366 30.427 31.823 -0.050 0.000 0.807 167 V HN 1.544 nan 8.190 nan 0.000 0.454 168 A N -0.784 122.012 122.820 -0.040 0.000 2.396 168 A HA 0.576 4.896 4.320 0.000 0.000 0.291 168 A C -1.522 176.016 177.584 -0.076 0.000 1.021 168 A CA -0.141 51.869 52.037 -0.046 0.000 0.563 168 A CB 0.345 19.322 19.000 -0.039 0.000 1.507 168 A HN 0.094 nan 8.150 nan 0.000 0.646 169 V N -0.098 119.759 119.914 -0.096 0.000 2.769 169 V HA 0.608 4.728 4.120 0.000 0.000 0.312 169 V C 1.646 177.624 176.094 -0.194 0.000 1.058 169 V CA 0.239 62.443 62.300 -0.160 0.000 0.952 169 V CB 1.434 33.162 31.823 -0.158 0.000 1.019 169 V HN 1.774 nan 8.190 nan 0.000 0.445 170 G N 0.767 109.351 108.800 -0.359 0.000 2.422 170 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 170 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 170 G C 1.109 175.891 174.900 -0.196 0.000 1.140 170 G CA 0.538 45.419 45.100 -0.365 0.000 0.775 170 G HN 0.685 nan 8.290 nan 0.000 0.545 171 N N 0.320 118.858 118.700 -0.269 0.000 2.244 171 N HA -0.059 4.681 4.740 0.000 0.000 0.183 171 N C 1.090 176.600 175.510 -0.000 0.000 1.016 171 N CA 0.321 53.345 53.050 -0.044 0.000 0.866 171 N CB -0.086 38.376 38.487 -0.043 0.000 0.980 171 N HN 0.117 nan 8.380 nan 0.000 0.430 172 V N 2.583 122.475 119.914 -0.036 0.000 2.901 172 V HA -0.073 4.047 4.120 0.000 0.000 0.307 172 V C 0.963 177.061 176.094 0.007 0.000 1.084 172 V CA 0.018 62.310 62.300 -0.013 0.000 1.184 172 V CB 0.553 32.362 31.823 -0.024 0.000 0.941 172 V HN 0.139 nan 8.190 nan 0.000 0.493 173 E N 3.150 123.357 120.200 0.012 0.000 2.408 173 E HA 0.042 4.392 4.350 0.000 0.000 0.259 173 E C 1.139 177.749 176.600 0.017 0.000 1.110 173 E CA -0.036 56.375 56.400 0.019 0.000 0.929 173 E CB 0.671 30.380 29.700 0.016 0.000 0.971 173 E HN 0.709 nan 8.360 nan 0.000 0.438 174 M N 0.620 120.231 119.600 0.019 0.000 2.108 174 M HA -0.167 4.313 4.480 0.000 0.000 0.261 174 M C 1.457 177.765 176.300 0.014 0.000 1.066 174 M CA 1.779 57.088 55.300 0.016 0.000 1.107 174 M CB -0.495 32.113 32.600 0.013 0.000 1.356 174 M HN 0.345 nan 8.290 nan 0.000 0.406 175 E N 1.127 121.334 120.200 0.012 0.000 2.077 175 E HA -0.181 4.169 4.350 0.000 0.000 0.193 175 E C 2.054 178.661 176.600 0.012 0.000 0.989 175 E CA 1.699 58.105 56.400 0.011 0.000 0.800 175 E CB -0.245 29.461 29.700 0.009 0.000 0.746 175 E HN 0.662 nan 8.360 nan 0.000 0.452 176 E N 0.788 120.994 120.200 0.011 0.000 2.077 176 E HA -0.192 4.158 4.350 0.000 0.000 0.193 176 E C 1.630 178.237 176.600 0.013 0.000 0.989 176 E CA 1.263 57.669 56.400 0.010 0.000 0.800 176 E CB -0.040 29.664 29.700 0.007 0.000 0.746 176 E HN 0.206 nan 8.360 nan 0.000 0.452 177 D N 0.206 120.615 120.400 0.014 0.000 2.117 177 D HA -0.115 4.525 4.640 0.000 0.000 0.198 177 D C 1.908 178.230 176.300 0.036 0.000 0.982 177 D CA 0.463 54.473 54.000 0.018 0.000 0.828 177 D CB -0.109 40.700 40.800 0.014 0.000 0.967 177 D HN -0.062 nan 8.370 nan 0.000 0.464 178 V N 0.363 120.299 119.914 0.036 0.000 2.407 178 V HA -0.186 3.934 4.120 0.000 0.000 0.248 178 V C 2.165 178.282 176.094 0.038 0.000 1.055 178 V CA 1.213 63.539 62.300 0.043 0.000 1.049 178 V CB -0.233 31.606 31.823 0.026 0.000 0.662 178 V HN 0.215 nan 8.190 nan 0.000 0.455 179 L N -0.802 120.437 121.223 0.027 0.000 2.046 179 L HA -0.138 4.202 4.340 0.000 0.000 0.208 179 L C 2.400 179.289 176.870 0.032 0.000 1.077 179 L CA 1.408 56.262 54.840 0.023 0.000 0.747 179 L CB -0.778 41.291 42.059 0.017 0.000 0.896 179 L HN 0.226 nan 8.230 nan 0.000 0.432 180 V N 0.941 120.875 119.914 0.034 0.000 2.358 180 V HA -0.257 3.863 4.120 0.000 0.000 0.246 180 V C 2.344 178.470 176.094 0.054 0.000 1.047 180 V CA 2.048 64.370 62.300 0.036 0.000 1.035 180 V CB -1.158 30.680 31.823 0.024 0.000 0.658 180 V HN 0.683 nan 8.190 nan 0.000 0.452 181 N N 0.758 119.507 118.700 0.082 0.000 2.166 181 N HA -0.292 4.448 4.740 0.000 0.000 0.186 181 N C 1.983 177.568 175.510 0.124 0.000 1.019 181 N CA 1.761 54.895 53.050 0.139 0.000 0.856 181 N CB -0.279 38.380 38.487 0.288 0.000 0.993 181 N HN 0.637 nan 8.380 nan 0.000 0.426 182 Q N 0.792 120.637 119.800 0.076 0.000 2.084 182 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 182 Q C 2.242 178.267 176.000 0.041 0.000 0.978 182 Q CA 0.920 56.746 55.803 0.039 0.000 0.844 182 Q CB -0.009 28.739 28.738 0.015 0.000 0.898 182 Q HN 0.459 nan 8.270 nan 0.000 0.426 183 I N 0.614 121.212 120.570 0.047 0.000 2.226 183 I HA -0.282 3.888 4.170 0.000 0.000 0.245 183 I C 2.360 178.518 176.117 0.068 0.000 1.100 183 I CA 0.714 62.045 61.300 0.051 0.000 1.374 183 I CB -0.005 38.021 38.000 0.043 0.000 1.057 183 I HN 0.365 nan 8.210 nan 0.000 0.413 184 L N 0.040 121.308 121.223 0.074 0.000 2.017 184 L HA -0.263 4.077 4.340 0.000 0.000 0.208 184 L C 2.540 179.472 176.870 0.102 0.000 1.073 184 L CA 1.625 56.515 54.840 0.084 0.000 0.745 184 L CB -0.152 41.953 42.059 0.078 0.000 0.894 184 L HN 0.212 nan 8.230 nan 0.000 0.432 185 M N -1.093 118.570 119.600 0.105 0.000 2.086 185 M HA -0.237 4.243 4.480 0.000 0.000 0.261 185 M C 2.542 178.910 176.300 0.113 0.000 1.067 185 M CA 1.970 57.333 55.300 0.104 0.000 1.116 185 M CB -0.389 32.253 32.600 0.070 0.000 1.348 185 M HN 0.276 nan 8.290 nan 0.000 0.407 186 S N 0.016 115.768 115.700 0.087 0.000 2.356 186 S HA -0.124 4.346 4.470 0.000 0.000 0.223 186 S C 1.834 176.567 174.600 0.222 0.000 1.032 186 S CA 1.297 59.572 58.200 0.125 0.000 1.005 186 S CB -0.221 63.030 63.200 0.085 0.000 0.867 186 S HN 0.267 nan 8.310 nan 0.000 0.449 187 V N 2.727 122.740 119.914 0.164 0.000 2.343 187 V HA -0.162 3.958 4.120 0.000 0.000 0.247 187 V C 2.272 178.466 176.094 0.167 0.000 1.051 187 V CA 1.906 64.298 62.300 0.154 0.000 1.036 187 V CB -0.940 30.945 31.823 0.103 0.000 0.654 187 V HN 0.464 nan 8.190 nan 0.000 0.451 188 N N -0.028 118.766 118.700 0.157 0.000 2.043 188 N HA -0.203 4.537 4.740 0.000 0.000 0.193 188 N C 1.674 177.270 175.510 0.144 0.000 1.037 188 N CA 1.824 54.956 53.050 0.137 0.000 0.851 188 N CB -0.623 37.942 38.487 0.130 0.000 1.027 188 N HN 0.538 nan 8.380 nan 0.000 0.422 189 F N 0.063 120.033 119.950 0.034 0.000 2.186 189 F HA -0.079 4.448 4.527 0.000 0.000 0.299 189 F C 1.955 177.749 175.800 -0.009 0.000 1.090 189 F CA 0.844 58.826 58.000 -0.029 0.000 1.307 189 F CB -0.098 38.851 39.000 -0.085 0.000 1.019 189 F HN -0.120 nan 8.300 nan 0.000 0.489 190 F N 0.369 120.381 119.950 0.103 0.000 2.134 190 F HA -0.177 4.350 4.527 0.000 0.000 0.299 190 F C 2.311 178.077 175.800 -0.056 0.000 1.097 190 F CA 1.591 59.596 58.000 0.008 0.000 1.264 190 F CB -1.047 38.003 39.000 0.084 0.000 1.001 190 F HN -0.198 nan 8.300 nan 0.000 0.479 191 V N -0.591 119.408 119.914 0.141 0.000 2.594 191 V HA -0.183 3.937 4.120 0.000 0.000 0.253 191 V C 1.205 177.300 176.094 0.002 0.000 1.069 191 V CA 0.755 63.089 62.300 0.056 0.000 1.082 191 V CB -1.895 29.945 31.823 0.028 0.000 0.680 191 V HN 0.393 nan 8.190 nan 0.000 0.469 192 S N 1.710 117.386 115.700 -0.039 0.000 2.626 192 S HA 0.124 4.594 4.470 0.000 0.000 0.303 192 S C -0.442 174.100 174.600 -0.096 0.000 1.256 192 S CA -0.449 57.684 58.200 -0.111 0.000 1.069 192 S CB 0.106 63.173 63.200 -0.221 0.000 0.807 192 S HN 0.309 nan 8.310 nan 0.000 0.500 193 L N 4.065 125.236 121.223 -0.087 0.000 2.452 193 L HA 0.317 4.657 4.340 0.000 0.000 0.267 193 L C 1.190 178.013 176.870 -0.080 0.000 1.188 193 L CA -0.094 54.704 54.840 -0.069 0.000 0.821 193 L CB 0.113 42.146 42.059 -0.043 0.000 1.102 193 L HN 0.894 nan 8.230 nan 0.000 0.470 194 L N 1.977 123.156 121.223 -0.073 0.000 2.093 194 L HA -0.153 4.187 4.340 0.000 0.000 0.208 194 L C 2.121 178.961 176.870 -0.050 0.000 1.085 194 L CA 1.006 55.806 54.840 -0.067 0.000 0.755 194 L CB -0.565 41.457 42.059 -0.062 0.000 0.904 194 L HN 0.728 nan 8.230 nan 0.000 0.435 195 K N 1.288 121.661 120.400 -0.045 0.000 2.147 195 K HA -0.078 4.242 4.320 0.000 0.000 0.205 195 K C 0.520 177.125 176.600 0.008 0.000 1.049 195 K CA 0.886 57.165 56.287 -0.012 0.000 0.936 195 K CB -0.076 32.431 32.500 0.013 0.000 0.722 195 K HN 0.105 nan 8.250 nan 0.000 0.446 196 K N 1.402 121.796 120.400 -0.010 0.000 2.518 196 K HA -0.092 4.228 4.320 0.000 0.000 0.276 196 K C 0.143 176.739 176.600 -0.007 0.000 0.974 196 K CA 0.060 56.334 56.287 -0.021 0.000 0.986 196 K CB 0.152 32.614 32.500 -0.064 0.000 0.901 196 K HN 0.121 nan 8.250 nan 0.000 0.497 197 N N 0.848 119.557 118.700 0.015 0.000 2.448 197 N HA 0.086 4.826 4.740 0.000 0.000 0.274 197 N C -0.991 174.581 175.510 0.103 0.000 1.239 197 N CA -0.757 52.335 53.050 0.071 0.000 0.982 197 N CB 0.379 38.920 38.487 0.090 0.000 1.199 197 N HN 0.551 nan 8.380 nan 0.000 0.576 198 W N 2.147 123.421 121.300 -0.042 0.000 2.747 198 W HA -0.220 4.440 4.660 0.000 0.000 0.316 198 W C -0.218 176.274 176.519 -0.046 0.000 0.951 198 W CA 0.797 58.120 57.345 -0.037 0.000 1.160 198 W CB -0.009 29.442 29.460 -0.015 0.000 1.103 198 W HN 0.721 nan 8.180 nan 0.000 0.540 199 Q N 2.425 121.841 119.800 -0.640 0.000 2.412 199 Q HA -0.336 4.004 4.340 0.000 0.000 0.305 199 Q C 0.024 175.834 176.000 -0.316 0.000 1.278 199 Q CA 1.449 56.900 55.803 -0.587 0.000 0.910 199 Q CB -1.497 26.826 28.738 -0.691 0.000 1.000 199 Q HN 0.730 nan 8.270 nan 0.000 0.299 200 N N 1.017 119.559 118.700 -0.263 0.000 2.120 200 N HA -0.060 4.680 4.740 0.000 0.000 0.188 200 N C 0.163 175.577 175.510 -0.160 0.000 1.024 200 N CA 1.379 54.302 53.050 -0.211 0.000 0.852 200 N CB 0.250 38.577 38.487 -0.267 0.000 1.003 200 N HN 0.422 nan 8.380 nan 0.000 0.424 201 V N 1.431 121.272 119.914 -0.122 0.000 2.267 201 V HA 0.184 4.304 4.120 0.000 0.000 0.254 201 V C 1.328 177.368 176.094 -0.090 0.000 1.144 201 V CA -0.189 62.078 62.300 -0.055 0.000 0.992 201 V CB 0.355 32.179 31.823 0.001 0.000 1.199 201 V HN 0.316 nan 8.190 nan 0.000 0.493 202 G N 3.115 111.860 108.800 -0.093 0.000 2.404 202 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 202 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 202 G C 0.706 175.678 174.900 0.119 0.000 1.174 202 G CA 0.953 46.037 45.100 -0.026 0.000 0.780 202 G HN 0.638 nan 8.290 nan 0.000 0.537 203 S N -1.518 114.282 115.700 0.167 0.000 2.541 203 S HA 0.707 5.177 4.470 0.000 0.000 0.271 203 S C -1.567 173.138 174.600 0.175 0.000 1.133 203 S CA -0.754 57.562 58.200 0.195 0.000 0.876 203 S CB 1.309 64.653 63.200 0.241 0.000 1.105 203 S HN 0.131 nan 8.310 nan 0.000 0.470 204 L N 3.259 124.593 121.223 0.186 0.000 2.408 204 L HA 0.822 5.162 4.340 0.000 0.000 0.268 204 L C -1.179 175.873 176.870 0.303 0.000 0.986 204 L CA -0.696 54.287 54.840 0.238 0.000 0.820 204 L CB 2.174 44.364 42.059 0.218 0.000 1.303 204 L HN 0.496 nan 8.230 nan 0.000 0.411 205 V N 3.056 123.157 119.914 0.312 0.000 3.049 205 V HA 0.604 4.724 4.120 0.000 0.000 0.309 205 V C -0.860 175.281 176.094 0.078 0.000 1.148 205 V CA -0.603 61.855 62.300 0.264 0.000 0.990 205 V CB 3.118 35.036 31.823 0.159 0.000 1.039 205 V HN 0.395 nan 8.190 nan 0.000 0.430 206 V N 2.872 122.744 119.914 -0.071 0.000 2.962 206 V HA 0.684 4.804 4.120 0.000 0.000 0.313 206 V C -0.340 175.723 176.094 -0.051 0.000 1.099 206 V CA -0.603 61.510 62.300 -0.313 0.000 0.971 206 V CB 2.250 33.605 31.823 -0.781 0.000 1.028 206 V HN 0.907 nan 8.190 nan 0.000 0.430 207 K N 0.538 120.912 120.400 -0.043 0.000 2.399 207 K HA 0.725 5.045 4.320 0.000 0.000 0.260 207 K C -0.186 176.421 176.600 0.011 0.000 1.049 207 K CA -0.357 55.950 56.287 0.033 0.000 0.890 207 K CB 2.380 34.908 32.500 0.047 0.000 1.430 207 K HN 0.854 nan 8.250 nan 0.000 0.459 208 S N -0.806 114.926 115.700 0.054 0.000 2.623 208 S HA 0.172 4.642 4.470 0.000 0.000 0.287 208 S C 1.185 175.807 174.600 0.037 0.000 1.123 208 S CA 0.178 58.408 58.200 0.050 0.000 1.016 208 S CB 0.873 64.137 63.200 0.106 0.000 1.233 208 S HN 0.709 nan 8.310 nan 0.000 0.512 209 S N 0.119 115.842 115.700 0.039 0.000 2.348 209 S HA -0.089 4.381 4.470 0.000 0.000 0.219 209 S C 1.950 176.577 174.600 0.045 0.000 1.033 209 S CA 1.213 59.432 58.200 0.031 0.000 0.974 209 S CB -0.834 62.376 63.200 0.016 0.000 0.868 209 S HN 0.552 nan 8.310 nan 0.000 0.459 210 M N 2.560 122.201 119.600 0.068 0.000 2.236 210 M HA 0.317 4.797 4.480 0.000 0.000 0.266 210 M C 1.167 177.502 176.300 0.059 0.000 1.070 210 M CA 0.753 56.091 55.300 0.062 0.000 1.137 210 M CB -0.943 31.704 32.600 0.078 0.000 1.378 210 M HN 0.453 nan 8.290 nan 0.000 0.426 211 G N 0.044 108.893 108.800 0.080 0.000 2.563 211 G HA2 0.456 4.416 3.960 0.000 0.000 0.283 211 G HA3 0.456 4.416 3.960 0.000 0.000 0.283 211 G C -2.532 172.401 174.900 0.056 0.000 1.309 211 G CA -1.067 44.080 45.100 0.078 0.000 1.022 211 G HN 0.253 nan 8.290 nan 0.000 0.501 212 P HA 0.406 nan 4.420 nan 0.000 0.274 212 P C -0.642 176.699 177.300 0.068 0.000 1.256 212 P CA -0.084 63.022 63.100 0.010 0.000 0.795 212 P CB 1.185 32.842 31.700 -0.072 0.000 1.038 213 A N 0.789 123.640 122.820 0.053 0.000 2.320 213 A HA 0.728 5.048 4.320 0.000 0.000 0.334 213 A C -1.064 176.620 177.584 0.168 0.000 1.147 213 A CA -0.461 51.665 52.037 0.150 0.000 0.820 213 A CB 0.390 19.456 19.000 0.110 0.000 1.218 213 A HN 0.362 nan 8.150 nan 0.000 0.482 214 F N 0.612 120.590 119.950 0.046 0.000 2.532 214 F HA 0.560 5.087 4.527 0.000 0.000 0.321 214 F C 0.896 176.775 175.800 0.132 0.000 1.089 214 F CA -0.586 57.446 58.000 0.054 0.000 0.926 214 F CB 1.881 40.856 39.000 -0.040 0.000 1.168 214 F HN 0.719 nan 8.300 nan 0.000 0.459 215 R N 2.126 122.829 120.500 0.338 0.000 2.459 215 R HA 0.756 5.096 4.340 0.000 0.000 0.281 215 R C -1.441 175.019 176.300 0.266 0.000 1.050 215 R CA -0.749 55.526 56.100 0.292 0.000 1.055 215 R CB 1.272 31.704 30.300 0.220 0.000 1.045 215 R HN 0.594 nan 8.270 nan 0.000 0.495 216 L N 2.127 123.467 121.223 0.194 0.000 2.330 216 L HA 0.358 4.698 4.340 0.000 0.000 0.271 216 L C -0.690 176.240 176.870 0.100 0.000 1.013 216 L CA -1.159 53.677 54.840 -0.008 0.000 0.816 216 L CB 1.266 42.995 42.059 -0.550 0.000 1.287 216 L HN 0.646 nan 8.230 nan 0.000 0.435 217 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 217 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 217 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 217 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758