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 2hnl_1_B DATA FIRST_RESID 26 DATA SEQUENCE EKYTLTYFNG RGRAEVIRLL FALANVSYED NRITRDEWKY LKPRTPFGHV DATA SEQUENCE PMLNVSGNVL GESHAIELLL GGRFGLLGTN DWEEAKIMAV VLNIDELFQK DATA SEQUENCE LIPWTHEKNT TKKAELFRNL SESDVMPFLG RYEKFLKEST TGHIVGNKVS DATA SEQUENCE VADLTVFNML MTLDDEVKLE EYPQLASFVN KIGQMPGIKE WIKKRPKTYF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.462 176.600 -0.230 0.000 1.382 26 E CA 0.000 56.298 56.400 -0.171 0.000 0.976 26 E CB 0.000 29.483 29.700 -0.362 0.000 0.812 27 K N 2.782 123.038 120.400 -0.239 0.000 2.250 27 K HA 0.254 4.573 4.320 -0.001 0.000 0.280 27 K C -1.490 175.000 176.600 -0.183 0.000 1.098 27 K CA -0.058 56.147 56.287 -0.136 0.000 0.916 27 K CB 0.140 32.600 32.500 -0.067 0.000 1.209 27 K HN 0.368 nan 8.250 nan 0.000 0.461 28 Y N 1.495 121.842 120.300 0.078 0.000 2.328 28 Y HA 0.193 4.742 4.550 -0.001 0.000 0.337 28 Y C 0.310 176.252 175.900 0.069 0.000 1.008 28 Y CA -0.529 57.637 58.100 0.110 0.000 1.129 28 Y CB 2.024 40.585 38.460 0.169 0.000 1.185 28 Y HN 0.329 nan 8.280 nan 0.000 0.476 29 T N 5.337 120.034 114.554 0.239 0.000 2.809 29 T HA 0.345 4.695 4.350 -0.001 0.000 0.284 29 T C -0.816 174.008 174.700 0.206 0.000 0.992 29 T CA -0.647 61.561 62.100 0.181 0.000 0.957 29 T CB 0.718 69.654 68.868 0.114 0.000 0.942 29 T HN 0.423 nan 8.240 nan 0.000 0.439 30 L N 3.618 124.980 121.223 0.233 0.000 2.264 30 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 30 L C -0.334 176.641 176.870 0.174 0.000 1.044 30 L CA -0.284 54.680 54.840 0.207 0.000 0.807 30 L CB 1.095 43.297 42.059 0.238 0.000 1.192 30 L HN 0.635 nan 8.230 nan 0.000 0.425 31 T N 4.343 118.981 114.554 0.140 0.000 2.779 31 T HA 0.518 4.868 4.350 -0.001 0.000 0.280 31 T C -1.226 173.541 174.700 0.111 0.000 0.987 31 T CA -0.200 61.966 62.100 0.110 0.000 0.966 31 T CB 1.190 70.112 68.868 0.090 0.000 0.933 31 T HN 0.484 nan 8.240 nan 0.000 0.442 32 Y N 1.757 121.995 120.300 -0.103 0.000 2.725 32 Y HA 0.555 5.104 4.550 -0.000 0.000 0.333 32 Y C -1.152 174.602 175.900 -0.242 0.000 1.242 32 Y CA -2.055 55.900 58.100 -0.243 0.000 1.059 32 Y CB 0.894 39.308 38.460 -0.078 0.000 1.306 32 Y HN 0.603 nan 8.280 nan 0.000 0.454 33 F N 1.460 121.065 119.950 -0.575 0.000 2.532 33 F HA 0.048 4.575 4.527 -0.000 0.000 0.323 33 F C 0.974 176.831 175.800 0.096 0.000 1.234 33 F CA 0.194 58.071 58.000 -0.204 0.000 1.323 33 F CB 0.218 39.100 39.000 -0.197 0.000 1.183 33 F HN 0.459 nan 8.300 nan 0.000 0.589 34 N N 0.849 119.746 118.700 0.329 0.000 2.671 34 N HA 0.364 5.104 4.740 -0.001 0.000 0.274 34 N C -0.468 175.039 175.510 -0.004 0.000 1.188 34 N CA 0.233 53.395 53.050 0.186 0.000 1.065 34 N CB -0.409 38.167 38.487 0.149 0.000 1.415 34 N HN 0.765 nan 8.380 nan 0.000 0.511 35 G N 1.214 109.992 108.800 -0.037 0.000 2.523 35 G HA2 0.200 4.159 3.960 -0.001 0.000 0.291 35 G HA3 0.200 4.159 3.960 -0.001 0.000 0.291 35 G C 0.172 175.042 174.900 -0.051 0.000 1.450 35 G CA -0.676 44.093 45.100 -0.551 0.000 0.790 35 G HN 0.335 nan 8.290 nan 0.000 0.496 36 R N -0.238 120.188 120.500 -0.124 0.000 2.054 36 R HA 0.341 4.681 4.340 -0.001 0.000 0.223 36 R C 2.133 178.500 176.300 0.112 0.000 1.176 36 R CA 1.290 57.416 56.100 0.043 0.000 0.934 36 R CB -0.829 29.493 30.300 0.036 0.000 0.828 36 R HN 1.339 nan 8.270 nan 0.000 0.441 37 G N 0.962 109.954 108.800 0.319 0.000 2.627 37 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.312 37 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.312 37 G C 0.386 175.339 174.900 0.087 0.000 1.299 37 G CA 0.814 46.246 45.100 0.553 0.000 0.989 37 G HN 0.426 nan 8.290 nan 0.000 0.547 38 R N 0.930 121.319 120.500 -0.185 0.000 2.310 38 R HA 0.387 4.726 4.340 -0.001 0.000 0.202 38 R C 2.417 178.368 176.300 -0.583 0.000 0.933 38 R CA 0.829 56.621 56.100 -0.514 0.000 1.054 38 R CB -0.067 29.978 30.300 -0.425 0.000 0.985 38 R HN 0.545 nan 8.270 nan 0.000 0.489 39 A N 0.244 122.573 122.820 -0.818 0.000 2.169 39 A HA -0.005 4.315 4.320 -0.001 0.000 0.210 39 A C 1.761 179.181 177.584 -0.274 0.000 1.168 39 A CA 0.215 51.882 52.037 -0.616 0.000 0.813 39 A CB 0.233 18.726 19.000 -0.844 0.000 0.861 39 A HN 0.086 nan 8.150 nan 0.000 0.481 40 E N 0.163 120.261 120.200 -0.171 0.000 2.150 40 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 40 E C 1.727 178.331 176.600 0.006 0.000 0.985 40 E CA 1.371 57.773 56.400 0.003 0.000 0.814 40 E CB -0.294 29.456 29.700 0.083 0.000 0.752 40 E HN 0.240 nan 8.360 nan 0.000 0.466 41 V N 0.582 120.473 119.914 -0.038 0.000 2.343 41 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 41 V C 2.267 178.299 176.094 -0.104 0.000 1.051 41 V CA 1.731 64.016 62.300 -0.025 0.000 1.036 41 V CB -0.429 31.384 31.823 -0.017 0.000 0.654 41 V HN 0.308 nan 8.190 nan 0.000 0.451 42 I N -0.408 120.062 120.570 -0.167 0.000 2.163 42 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 42 I C 2.740 178.700 176.117 -0.261 0.000 1.085 42 I CA 1.684 62.829 61.300 -0.258 0.000 1.347 42 I CB -0.457 37.400 38.000 -0.238 0.000 1.044 42 I HN 0.210 nan 8.210 nan 0.000 0.408 43 R N 0.426 120.812 120.500 -0.191 0.000 2.127 43 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 43 R C 2.274 178.344 176.300 -0.383 0.000 1.134 43 R CA 1.235 57.152 56.100 -0.306 0.000 0.975 43 R CB -0.421 29.751 30.300 -0.214 0.000 0.865 43 R HN 0.393 nan 8.270 nan 0.000 0.447 44 L N 0.447 121.568 121.223 -0.170 0.000 2.109 44 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 44 L C 2.339 179.148 176.870 -0.102 0.000 1.086 44 L CA 0.859 55.658 54.840 -0.069 0.000 0.760 44 L CB -0.320 41.794 42.059 0.092 0.000 0.910 44 L HN 0.174 nan 8.230 nan 0.000 0.437 45 L N -1.398 119.735 121.223 -0.149 0.000 2.017 45 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 45 L C 2.589 179.377 176.870 -0.137 0.000 1.073 45 L CA 1.371 56.126 54.840 -0.141 0.000 0.745 45 L CB -0.587 41.321 42.059 -0.251 0.000 0.894 45 L HN 0.125 nan 8.230 nan 0.000 0.432 46 F N 0.345 120.173 119.950 -0.204 0.000 2.095 46 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 46 F C 2.647 178.299 175.800 -0.247 0.000 1.104 46 F CA 1.319 59.151 58.000 -0.281 0.000 1.232 46 F CB -0.951 37.727 39.000 -0.536 0.000 0.987 46 F HN 0.015 nan 8.300 nan 0.000 0.475 47 A N -0.222 122.562 122.820 -0.060 0.000 1.877 47 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 47 A C 2.136 179.695 177.584 -0.040 0.000 1.186 47 A CA 1.798 53.806 52.037 -0.048 0.000 0.620 47 A CB -1.147 17.820 19.000 -0.056 0.000 0.822 47 A HN 0.370 nan 8.150 nan 0.000 0.443 48 L N -0.522 120.660 121.223 -0.069 0.000 2.109 48 L HA 0.090 4.430 4.340 -0.001 0.000 0.207 48 L C 2.454 179.252 176.870 -0.119 0.000 1.086 48 L CA 2.155 56.950 54.840 -0.076 0.000 0.760 48 L CB -0.598 41.417 42.059 -0.074 0.000 0.910 48 L HN 0.281 nan 8.230 nan 0.000 0.437 49 A N -0.757 121.938 122.820 -0.210 0.000 2.167 49 A HA -0.109 4.210 4.320 -0.001 0.000 0.214 49 A C 1.284 178.686 177.584 -0.304 0.000 1.151 49 A CA 0.716 52.527 52.037 -0.376 0.000 0.735 49 A CB -0.826 17.608 19.000 -0.943 0.000 0.802 49 A HN 0.761 nan 8.150 nan 0.000 0.467 50 N N -1.132 117.461 118.700 -0.178 0.000 2.740 50 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 50 N C -1.036 174.413 175.510 -0.100 0.000 1.062 50 N CA 0.282 53.274 53.050 -0.096 0.000 0.704 50 N CB -0.887 37.559 38.487 -0.069 0.000 0.968 50 N HN 0.158 nan 8.380 nan 0.000 0.547 51 V N 1.583 121.435 119.914 -0.104 0.000 2.398 51 V HA 0.302 4.421 4.120 -0.001 0.000 0.286 51 V C 0.480 176.649 176.094 0.126 0.000 1.026 51 V CA -0.512 61.785 62.300 -0.005 0.000 0.868 51 V CB 1.740 33.484 31.823 -0.132 0.000 0.982 51 V HN 0.234 nan 8.190 nan 0.000 0.443 52 S N 4.874 120.632 115.700 0.096 0.000 2.564 52 S HA 0.596 5.066 4.470 -0.001 0.000 0.278 52 S C -0.680 173.946 174.600 0.044 0.000 1.333 52 S CA -0.170 58.051 58.200 0.036 0.000 1.048 52 S CB 0.362 63.569 63.200 0.011 0.000 0.900 52 S HN 0.757 nan 8.310 nan 0.000 0.505 53 Y N -0.709 119.395 120.300 -0.327 0.000 2.624 53 Y HA 0.562 5.111 4.550 -0.000 0.000 0.334 53 Y C -0.971 174.776 175.900 -0.255 0.000 1.155 53 Y CA -1.439 56.426 58.100 -0.392 0.000 1.046 53 Y CB 0.769 38.578 38.460 -1.084 0.000 1.316 53 Y HN 0.582 nan 8.280 nan 0.000 0.457 54 E N 1.629 121.707 120.200 -0.202 0.000 2.130 54 E HA 0.152 4.501 4.350 -0.001 0.000 0.284 54 E C -1.258 175.253 176.600 -0.149 0.000 1.018 54 E CA -0.516 55.758 56.400 -0.209 0.000 0.817 54 E CB 0.621 30.291 29.700 -0.050 0.000 1.078 54 E HN 0.665 nan 8.360 nan 0.000 0.396 55 D N 4.310 124.535 120.400 -0.291 0.000 2.522 55 D HA 0.049 4.688 4.640 -0.001 0.000 0.218 55 D C -0.721 175.615 176.300 0.060 0.000 1.149 55 D CA -0.361 53.623 54.000 -0.027 0.000 0.981 55 D CB -0.160 40.592 40.800 -0.081 0.000 1.041 55 D HN 0.307 nan 8.370 nan 0.000 0.518 56 N N 2.715 121.472 118.700 0.096 0.000 2.402 56 N HA 0.110 4.850 4.740 -0.001 0.000 0.252 56 N C -0.810 174.768 175.510 0.114 0.000 1.118 56 N CA -0.196 52.909 53.050 0.091 0.000 0.945 56 N CB 0.219 38.760 38.487 0.089 0.000 1.147 56 N HN 0.221 nan 8.380 nan 0.000 0.495 57 R N 3.616 124.184 120.500 0.113 0.000 2.338 57 R HA 0.491 4.831 4.340 -0.001 0.000 0.317 57 R C 0.001 176.372 176.300 0.118 0.000 0.968 57 R CA -0.750 55.427 56.100 0.128 0.000 0.849 57 R CB 0.993 31.381 30.300 0.147 0.000 1.128 57 R HN 0.596 nan 8.270 nan 0.000 0.448 58 I N -1.521 119.117 120.570 0.112 0.000 2.750 58 I HA 0.566 4.736 4.170 -0.001 0.000 0.308 58 I C 0.370 176.633 176.117 0.243 0.000 1.016 58 I CA -0.940 60.451 61.300 0.152 0.000 1.098 58 I CB 2.193 40.277 38.000 0.141 0.000 1.279 58 I HN 0.495 nan 8.210 nan 0.000 0.454 59 T N 0.284 114.983 114.554 0.242 0.000 2.874 59 T HA 0.375 4.725 4.350 -0.001 0.000 0.281 59 T C 1.100 176.007 174.700 0.345 0.000 0.994 59 T CA -0.637 61.617 62.100 0.255 0.000 1.015 59 T CB 1.431 70.401 68.868 0.169 0.000 1.028 59 T HN 0.632 nan 8.240 nan 0.000 0.523 60 R N 0.502 121.157 120.500 0.258 0.000 2.105 60 R HA -0.109 4.231 4.340 -0.001 0.000 0.239 60 R C 1.915 178.388 176.300 0.288 0.000 1.135 60 R CA 1.905 58.156 56.100 0.250 0.000 0.967 60 R CB -0.974 29.350 30.300 0.040 0.000 0.861 60 R HN 0.892 nan 8.270 nan 0.000 0.442 61 D N 0.362 120.880 120.400 0.197 0.000 2.117 61 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 61 D C 1.486 177.901 176.300 0.191 0.000 0.982 61 D CA 1.135 55.230 54.000 0.159 0.000 0.828 61 D CB 0.170 41.030 40.800 0.099 0.000 0.967 61 D HN 0.291 nan 8.370 nan 0.000 0.464 62 E N -0.368 119.964 120.200 0.221 0.000 2.153 62 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 62 E C 1.783 178.581 176.600 0.330 0.000 0.988 62 E CA 0.483 57.025 56.400 0.237 0.000 0.811 62 E CB -0.294 29.534 29.700 0.214 0.000 0.746 62 E HN 0.556 nan 8.360 nan 0.000 0.466 63 W N 2.188 123.593 121.300 0.175 0.000 2.388 63 W HA -0.155 4.505 4.660 -0.001 0.000 0.294 63 W C 1.486 178.083 176.519 0.130 0.000 1.212 63 W CA 0.880 58.322 57.345 0.162 0.000 1.271 63 W CB 0.070 29.710 29.460 0.300 0.000 1.126 63 W HN -0.042 nan 8.180 nan 0.000 0.535 64 K N -0.221 120.174 120.400 -0.009 0.000 2.089 64 K HA -0.310 4.009 4.320 -0.001 0.000 0.210 64 K C 1.975 178.477 176.600 -0.163 0.000 1.048 64 K CA 2.375 58.578 56.287 -0.139 0.000 0.926 64 K CB -0.857 31.655 32.500 0.019 0.000 0.714 64 K HN 0.282 nan 8.250 nan 0.000 0.448 65 Y N 0.568 120.786 120.300 -0.137 0.000 2.220 65 Y HA -0.138 4.412 4.550 -0.001 0.000 0.291 65 Y C 1.753 177.548 175.900 -0.175 0.000 1.129 65 Y CA 0.960 58.989 58.100 -0.118 0.000 1.161 65 Y CB 0.164 38.598 38.460 -0.043 0.000 0.997 65 Y HN -0.067 nan 8.280 nan 0.000 0.522 66 L N 0.949 122.028 121.223 -0.240 0.000 2.240 66 L HA -0.113 4.227 4.340 -0.001 0.000 0.211 66 L C 2.285 178.844 176.870 -0.518 0.000 1.106 66 L CA 1.491 56.166 54.840 -0.277 0.000 0.793 66 L CB -1.210 40.906 42.059 0.096 0.000 0.927 66 L HN 0.304 nan 8.230 nan 0.000 0.446 67 K N 0.978 120.789 120.400 -0.982 0.000 2.034 67 K HA -0.184 4.136 4.320 -0.001 0.000 0.214 67 K C -0.560 175.722 176.600 -0.531 0.000 1.051 67 K CA 2.003 57.565 56.287 -1.208 0.000 0.931 67 K CB -0.704 30.993 32.500 -1.338 0.000 0.715 67 K HN 0.200 nan 8.250 nan 0.000 0.446 68 P HA -0.121 nan 4.420 nan 0.000 0.226 68 P C 0.298 177.458 177.300 -0.233 0.000 1.153 68 P CA 1.235 64.167 63.100 -0.280 0.000 0.777 68 P CB 0.016 31.560 31.700 -0.260 0.000 0.794 69 R N 0.040 120.390 120.500 -0.250 0.000 2.359 69 R HA 0.108 4.448 4.340 -0.001 0.000 0.231 69 R C 0.921 177.145 176.300 -0.126 0.000 0.913 69 R CA 0.171 56.163 56.100 -0.180 0.000 1.075 69 R CB -0.094 30.098 30.300 -0.181 0.000 1.087 69 R HN 0.287 nan 8.270 nan 0.000 0.515 70 T N -1.689 112.800 114.554 -0.109 0.000 2.849 70 T HA 0.204 4.553 4.350 -0.001 0.000 0.284 70 T C -1.425 173.175 174.700 -0.166 0.000 1.004 70 T CA -1.648 60.420 62.100 -0.053 0.000 1.021 70 T CB 1.398 70.330 68.868 0.107 0.000 1.013 70 T HN -0.156 nan 8.240 nan 0.000 0.527 71 P HA 0.022 nan 4.420 nan 0.000 0.217 71 P C 0.437 177.227 177.300 -0.851 0.000 1.150 71 P CA 1.154 63.834 63.100 -0.700 0.000 0.832 71 P CB -0.046 31.029 31.700 -1.042 0.000 0.787 72 F N -2.398 117.571 119.950 0.031 0.000 2.798 72 F HA 0.473 4.999 4.527 -0.001 0.000 0.328 72 F C 1.463 177.199 175.800 -0.107 0.000 1.098 72 F CA 0.115 58.118 58.000 0.006 0.000 1.172 72 F CB -0.146 38.906 39.000 0.086 0.000 1.072 72 F HN 0.007 nan 8.300 nan 0.000 0.555 73 G N 0.619 109.446 108.800 0.045 0.000 2.132 73 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.228 73 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.228 73 G C -0.228 174.755 174.900 0.138 0.000 1.000 73 G CA -0.019 45.069 45.100 -0.019 0.000 0.693 73 G HN 0.534 nan 8.290 nan 0.000 0.515 74 H N -1.966 117.394 119.070 0.483 0.000 2.946 74 H HA 0.692 5.248 4.556 -0.001 0.000 0.365 74 H C 0.030 175.459 175.328 0.168 0.000 1.197 74 H CA -0.784 55.482 56.048 0.363 0.000 1.131 74 H CB 2.446 32.344 29.762 0.226 0.000 1.849 74 H HN 0.609 nan 8.280 nan 0.000 0.555 75 V N -0.609 119.273 119.914 -0.054 0.000 2.919 75 V HA 0.599 4.719 4.120 -0.001 0.000 0.316 75 V C -2.554 173.634 176.094 0.156 0.000 1.077 75 V CA -2.361 59.890 62.300 -0.082 0.000 0.977 75 V CB 1.606 33.114 31.823 -0.526 0.000 1.039 75 V HN 0.594 nan 8.190 nan 0.000 0.441 76 P HA 0.422 nan 4.420 nan 0.000 0.276 76 P C -1.140 176.215 177.300 0.091 0.000 1.244 76 P CA -0.291 62.894 63.100 0.141 0.000 0.801 76 P CB 0.989 32.675 31.700 -0.023 0.000 1.006 77 M N 1.312 120.970 119.600 0.095 0.000 2.530 77 M HA 0.435 4.915 4.480 -0.001 0.000 0.307 77 M C -0.542 175.821 176.300 0.106 0.000 1.161 77 M CA -0.874 54.490 55.300 0.106 0.000 0.903 77 M CB 2.152 34.823 32.600 0.118 0.000 1.711 77 M HN 0.322 nan 8.290 nan 0.000 0.451 78 L N 2.946 124.235 121.223 0.109 0.000 2.333 78 L HA 0.487 4.827 4.340 -0.001 0.000 0.280 78 L C -0.765 176.186 176.870 0.135 0.000 1.004 78 L CA -0.288 54.638 54.840 0.143 0.000 0.820 78 L CB 1.477 43.621 42.059 0.143 0.000 1.247 78 L HN 0.719 nan 8.230 nan 0.000 0.416 79 N N 4.396 123.184 118.700 0.147 0.000 2.444 79 N HA 0.295 5.034 4.740 -0.001 0.000 0.262 79 N C -1.424 174.155 175.510 0.115 0.000 0.974 79 N CA -0.317 52.797 53.050 0.107 0.000 0.933 79 N CB 1.823 40.360 38.487 0.084 0.000 1.137 79 N HN 0.284 nan 8.380 nan 0.000 0.498 80 V N 2.740 122.696 119.914 0.069 0.000 2.313 80 V HA 0.221 4.341 4.120 -0.001 0.000 0.278 80 V C 0.405 176.464 176.094 -0.059 0.000 1.017 80 V CA -0.837 61.447 62.300 -0.027 0.000 0.823 80 V CB 0.617 32.437 31.823 -0.004 0.000 1.010 80 V HN 0.795 nan 8.190 nan 0.000 0.443 81 S N 4.053 119.700 115.700 -0.089 0.000 3.336 81 S HA -0.206 4.264 4.470 -0.001 0.000 0.362 81 S C 1.535 176.119 174.600 -0.026 0.000 0.941 81 S CA 1.165 59.330 58.200 -0.060 0.000 1.297 81 S CB -1.305 61.850 63.200 -0.076 0.000 0.915 81 S HN 2.126 nan 8.310 nan 0.000 0.527 82 G N 0.193 108.988 108.800 -0.008 0.000 2.205 82 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.261 82 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.261 82 G C -0.170 174.734 174.900 0.006 0.000 0.980 82 G CA 0.185 45.286 45.100 0.002 0.000 0.632 82 G HN 0.658 nan 8.290 nan 0.000 0.533 83 N N -0.107 118.598 118.700 0.007 0.000 2.405 83 N HA 0.596 5.336 4.740 -0.001 0.000 0.299 83 N C -0.447 175.080 175.510 0.029 0.000 1.075 83 N CA -0.255 52.802 53.050 0.012 0.000 0.884 83 N CB 2.328 40.821 38.487 0.009 0.000 1.194 83 N HN 0.083 nan 8.380 nan 0.000 0.491 84 V N 2.338 122.267 119.914 0.024 0.000 2.513 84 V HA 0.480 4.600 4.120 -0.001 0.000 0.299 84 V C -0.121 175.998 176.094 0.041 0.000 1.035 84 V CA -0.755 61.566 62.300 0.036 0.000 0.889 84 V CB 2.080 33.914 31.823 0.018 0.000 0.988 84 V HN 0.433 nan 8.190 nan 0.000 0.440 85 L N 3.613 124.877 121.223 0.068 0.000 2.410 85 L HA 0.846 5.186 4.340 -0.001 0.000 0.270 85 L C 0.205 177.147 176.870 0.119 0.000 0.983 85 L CA -0.173 54.720 54.840 0.088 0.000 0.822 85 L CB 1.895 44.001 42.059 0.078 0.000 1.285 85 L HN 0.785 nan 8.230 nan 0.000 0.409 86 G N 2.068 110.988 108.800 0.199 0.000 2.601 86 G HA2 0.582 4.541 3.960 -0.001 0.000 0.317 86 G HA3 0.582 4.541 3.960 -0.001 0.000 0.317 86 G C -1.141 173.883 174.900 0.208 0.000 1.246 86 G CA -0.138 45.127 45.100 0.276 0.000 1.012 86 G HN 0.609 nan 8.290 nan 0.000 0.494 87 E N -0.883 119.398 120.200 0.136 0.000 7.393 87 E HA -0.206 4.143 4.350 -0.001 0.000 0.240 87 E C 1.401 177.923 176.600 -0.130 0.000 0.908 87 E CA 0.675 57.057 56.400 -0.031 0.000 1.573 87 E CB -1.397 28.256 29.700 -0.077 0.000 0.911 87 E HN 0.868 nan 8.360 nan 0.000 0.268 88 S N 2.304 117.843 115.700 -0.269 0.000 2.381 88 S HA -0.301 4.169 4.470 -0.001 0.000 0.230 88 S C 1.326 175.727 174.600 -0.331 0.000 1.052 88 S CA 1.825 59.802 58.200 -0.371 0.000 1.068 88 S CB -0.302 62.557 63.200 -0.568 0.000 0.918 88 S HN 0.648 nan 8.310 nan 0.000 0.448 89 H N 1.466 120.470 119.070 -0.111 0.000 2.502 89 H HA 0.415 4.970 4.556 -0.001 0.000 0.283 89 H C 2.484 177.753 175.328 -0.100 0.000 1.015 89 H CA 0.836 56.818 56.048 -0.110 0.000 1.298 89 H CB -0.815 28.886 29.762 -0.101 0.000 1.411 89 H HN 0.634 nan 8.280 nan 0.000 0.556 90 A N 0.974 123.785 122.820 -0.013 0.000 1.930 90 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 90 A C 2.507 180.059 177.584 -0.054 0.000 1.176 90 A CA 0.550 52.574 52.037 -0.022 0.000 0.632 90 A CB -0.529 18.469 19.000 -0.003 0.000 0.819 90 A HN 0.230 nan 8.150 nan 0.000 0.445 91 I N -0.212 120.314 120.570 -0.073 0.000 2.226 91 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 91 I C 2.427 178.428 176.117 -0.192 0.000 1.100 91 I CA 1.561 62.792 61.300 -0.115 0.000 1.374 91 I CB -0.381 37.555 38.000 -0.106 0.000 1.057 91 I HN 0.400 nan 8.210 nan 0.000 0.413 92 E N 0.511 120.614 120.200 -0.162 0.000 2.077 92 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 92 E C 2.110 178.600 176.600 -0.183 0.000 0.989 92 E CA 1.182 57.475 56.400 -0.178 0.000 0.800 92 E CB -0.177 29.475 29.700 -0.079 0.000 0.746 92 E HN 0.304 nan 8.360 nan 0.000 0.452 93 L N 0.834 121.981 121.223 -0.126 0.000 2.046 93 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 93 L C 2.151 178.924 176.870 -0.162 0.000 1.077 93 L CA 1.325 56.093 54.840 -0.121 0.000 0.747 93 L CB -0.368 41.645 42.059 -0.076 0.000 0.896 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 L N -1.024 120.097 121.223 -0.171 0.000 1.988 94 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 94 L C 2.281 178.949 176.870 -0.336 0.000 1.071 94 L CA 1.836 56.564 54.840 -0.186 0.000 0.744 94 L CB -0.515 41.467 42.059 -0.129 0.000 0.893 94 L HN 0.260 nan 8.230 nan 0.000 0.433 95 L N -0.721 120.201 121.223 -0.502 0.000 2.056 95 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 95 L C 2.591 178.856 176.870 -1.008 0.000 1.078 95 L CA 1.154 55.397 54.840 -0.995 0.000 0.749 95 L CB -1.532 39.864 42.059 -1.105 0.000 0.901 95 L HN 0.481 nan 8.230 nan 0.000 0.433 96 G N 0.075 108.553 108.800 -0.537 0.000 2.469 96 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 96 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 96 G C 1.564 176.322 174.900 -0.236 0.000 1.150 96 G CA 0.914 45.829 45.100 -0.308 0.000 0.763 96 G HN 0.499 nan 8.290 nan 0.000 0.561 97 G N 0.142 108.802 108.800 -0.232 0.000 2.408 97 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 97 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 97 G C 1.927 176.751 174.900 -0.127 0.000 1.150 97 G CA 0.581 45.594 45.100 -0.145 0.000 0.776 97 G HN 0.457 nan 8.290 nan 0.000 0.542 98 R N -0.612 119.752 120.500 -0.227 0.000 2.193 98 R HA 0.164 4.504 4.340 -0.001 0.000 0.213 98 R C 1.531 177.913 176.300 0.136 0.000 1.055 98 R CA 0.486 56.525 56.100 -0.101 0.000 0.995 98 R CB -0.152 30.045 30.300 -0.171 0.000 0.893 98 R HN 0.480 nan 8.270 nan 0.000 0.459 99 F N -0.456 119.444 119.950 -0.085 0.000 2.695 99 F HA 0.250 4.777 4.527 -0.001 0.000 0.303 99 F C 1.222 176.977 175.800 -0.074 0.000 1.091 99 F CA -0.222 57.726 58.000 -0.087 0.000 1.300 99 F CB 0.992 39.906 39.000 -0.144 0.000 1.071 99 F HN 0.146 nan 8.300 nan 0.000 0.578 100 G N 1.761 110.613 108.800 0.085 0.000 2.176 100 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.252 100 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.252 100 G C 0.314 175.216 174.900 0.003 0.000 1.024 100 G CA 0.045 45.162 45.100 0.029 0.000 0.755 100 G HN 0.438 nan 8.290 nan 0.000 0.507 101 L N -0.524 120.696 121.223 -0.005 0.000 2.928 101 L HA 0.436 4.776 4.340 -0.001 0.000 0.246 101 L C 1.279 178.117 176.870 -0.054 0.000 1.239 101 L CA -0.044 54.778 54.840 -0.029 0.000 1.035 101 L CB 0.290 42.342 42.059 -0.013 0.000 1.360 101 L HN 0.218 nan 8.230 nan 0.000 0.529 102 L N 0.195 121.383 121.223 -0.057 0.000 3.218 102 L HA 0.453 4.792 4.340 -0.001 0.000 0.279 102 L C 1.049 177.888 176.870 -0.052 0.000 1.287 102 L CA -0.324 54.478 54.840 -0.063 0.000 1.024 102 L CB 0.335 42.350 42.059 -0.074 0.000 1.409 102 L HN 0.348 nan 8.230 nan 0.000 0.580 103 G N 1.220 109.991 108.800 -0.048 0.000 2.645 103 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.239 103 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.239 103 G C 0.516 175.403 174.900 -0.020 0.000 1.331 103 G CA 0.211 45.289 45.100 -0.037 0.000 0.890 103 G HN 0.343 nan 8.290 nan 0.000 0.572 104 T N -1.842 112.710 114.554 -0.003 0.000 3.040 104 T HA 0.416 4.766 4.350 -0.001 0.000 0.266 104 T C 0.577 175.289 174.700 0.019 0.000 1.005 104 T CA 0.939 63.043 62.100 0.006 0.000 0.906 104 T CB -0.465 68.408 68.868 0.008 0.000 1.082 104 T HN 1.574 nan 8.240 nan 0.000 0.531 105 N N 0.270 118.989 118.700 0.032 0.000 3.106 105 N HA 0.152 4.892 4.740 -0.001 0.000 0.253 105 N C -0.507 175.038 175.510 0.058 0.000 1.506 105 N CA -0.246 52.834 53.050 0.050 0.000 0.876 105 N CB 0.941 39.470 38.487 0.071 0.000 1.452 105 N HN -0.025 nan 8.380 nan 0.000 0.542 106 D N -0.445 120.002 120.400 0.078 0.000 2.224 106 D HA -0.175 4.465 4.640 -0.001 0.000 0.205 106 D C 1.296 177.655 176.300 0.099 0.000 0.965 106 D CA 0.840 54.881 54.000 0.069 0.000 0.852 106 D CB -0.331 40.510 40.800 0.068 0.000 0.947 106 D HN 0.664 nan 8.370 nan 0.000 0.494 107 W N 1.759 123.042 121.300 -0.029 0.000 2.379 107 W HA -0.089 4.571 4.660 -0.000 0.000 0.307 107 W C 1.652 178.146 176.519 -0.042 0.000 1.200 107 W CA 1.362 58.687 57.345 -0.033 0.000 1.297 107 W CB 0.141 29.582 29.460 -0.030 0.000 1.140 107 W HN 0.030 nan 8.180 nan 0.000 0.507 108 E N 0.303 120.528 120.200 0.042 0.000 2.077 108 E HA -0.305 4.044 4.350 -0.001 0.000 0.193 108 E C 2.008 178.527 176.600 -0.136 0.000 0.989 108 E CA 1.709 58.068 56.400 -0.068 0.000 0.800 108 E CB -0.536 29.169 29.700 0.008 0.000 0.746 108 E HN 0.401 nan 8.360 nan 0.000 0.452 109 E N 0.763 120.908 120.200 -0.092 0.000 2.085 109 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 109 E C 2.018 178.522 176.600 -0.160 0.000 0.994 109 E CA 1.195 57.533 56.400 -0.104 0.000 0.801 109 E CB -0.077 29.582 29.700 -0.068 0.000 0.743 109 E HN 0.214 nan 8.360 nan 0.000 0.453 110 A N 1.068 123.758 122.820 -0.216 0.000 1.930 110 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 110 A C 2.058 179.435 177.584 -0.345 0.000 1.175 110 A CA 1.382 53.260 52.037 -0.266 0.000 0.627 110 A CB -0.286 18.535 19.000 -0.299 0.000 0.815 110 A HN 0.141 nan 8.150 nan 0.000 0.443 111 K N -0.475 119.647 120.400 -0.464 0.000 2.097 111 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 111 K C 1.775 178.217 176.600 -0.263 0.000 1.050 111 K CA 1.360 57.391 56.287 -0.426 0.000 0.938 111 K CB -0.346 31.854 32.500 -0.500 0.000 0.718 111 K HN 0.535 nan 8.250 nan 0.000 0.442 112 I N 0.895 121.342 120.570 -0.204 0.000 2.179 112 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 112 I C 2.343 178.387 176.117 -0.122 0.000 1.088 112 I CA 1.053 62.274 61.300 -0.132 0.000 1.357 112 I CB -0.157 37.781 38.000 -0.102 0.000 1.051 112 I HN 0.156 nan 8.210 nan 0.000 0.409 113 M N 0.180 119.695 119.600 -0.141 0.000 2.229 113 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 113 M C 2.601 178.816 176.300 -0.142 0.000 1.063 113 M CA 1.587 56.805 55.300 -0.137 0.000 1.114 113 M CB -1.422 31.102 32.600 -0.126 0.000 1.387 113 M HN 0.293 nan 8.290 nan 0.000 0.420 114 A N 0.174 122.905 122.820 -0.148 0.000 1.892 114 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 114 A C 2.480 180.029 177.584 -0.058 0.000 1.188 114 A CA 2.039 54.005 52.037 -0.118 0.000 0.631 114 A CB -1.059 17.851 19.000 -0.151 0.000 0.822 114 A HN 0.287 nan 8.150 nan 0.000 0.447 115 V N -0.471 119.422 119.914 -0.036 0.000 2.295 115 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 115 V C 2.591 178.699 176.094 0.022 0.000 1.049 115 V CA 1.988 64.343 62.300 0.092 0.000 1.024 115 V CB -0.785 31.110 31.823 0.119 0.000 0.648 115 V HN 0.382 nan 8.190 nan 0.000 0.447 116 V N -0.212 119.654 119.914 -0.081 0.000 2.282 116 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 116 V C 2.286 178.199 176.094 -0.303 0.000 1.057 116 V CA 2.279 64.466 62.300 -0.189 0.000 1.032 116 V CB -0.533 31.144 31.823 -0.243 0.000 0.645 116 V HN 0.456 nan 8.190 nan 0.000 0.447 117 L N 0.005 121.070 121.223 -0.262 0.000 2.141 117 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 117 L C 2.382 179.198 176.870 -0.090 0.000 1.094 117 L CA 1.800 56.497 54.840 -0.238 0.000 0.763 117 L CB -0.686 41.283 42.059 -0.151 0.000 0.908 117 L HN 0.452 nan 8.230 nan 0.000 0.437 118 N N 0.583 119.277 118.700 -0.011 0.000 2.084 118 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 118 N C 1.719 177.283 175.510 0.090 0.000 1.030 118 N CA 1.405 54.504 53.050 0.082 0.000 0.849 118 N CB 0.033 38.635 38.487 0.192 0.000 1.012 118 N HN 0.079 nan 8.380 nan 0.000 0.423 119 I N 0.758 121.365 120.570 0.063 0.000 2.493 119 I HA -0.140 4.029 4.170 -0.001 0.000 0.254 119 I C 1.761 177.904 176.117 0.043 0.000 1.160 119 I CA 1.099 62.418 61.300 0.033 0.000 1.445 119 I CB -1.424 36.567 38.000 -0.014 0.000 1.086 119 I HN 0.337 nan 8.210 nan 0.000 0.433 120 D N 1.033 121.442 120.400 0.014 0.000 2.144 120 D HA -0.212 4.428 4.640 -0.001 0.000 0.199 120 D C 2.061 178.444 176.300 0.139 0.000 0.984 120 D CA 1.253 55.307 54.000 0.090 0.000 0.834 120 D CB 0.197 41.032 40.800 0.058 0.000 0.955 120 D HN 0.338 nan 8.370 nan 0.000 0.465 121 E N -0.570 119.679 120.200 0.082 0.000 2.077 121 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 121 E C 2.076 178.715 176.600 0.065 0.000 0.989 121 E CA 0.685 57.130 56.400 0.075 0.000 0.800 121 E CB -0.145 29.586 29.700 0.051 0.000 0.746 121 E HN 0.305 nan 8.360 nan 0.000 0.452 122 L N 0.489 121.734 121.223 0.038 0.000 2.046 122 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 122 L C 2.119 178.983 176.870 -0.010 0.000 1.077 122 L CA 1.489 56.305 54.840 -0.040 0.000 0.747 122 L CB -0.563 41.403 42.059 -0.155 0.000 0.896 122 L HN 0.062 nan 8.230 nan 0.000 0.432 123 F N 0.324 120.237 119.950 -0.061 0.000 2.095 123 F HA -0.308 4.218 4.527 -0.000 0.000 0.298 123 F C 2.668 178.490 175.800 0.036 0.000 1.104 123 F CA 2.296 60.294 58.000 -0.004 0.000 1.232 123 F CB -0.413 38.603 39.000 0.028 0.000 0.987 123 F HN 0.313 nan 8.300 nan 0.000 0.475 124 Q N 0.373 120.351 119.800 0.296 0.000 2.096 124 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 124 Q C 2.168 178.197 176.000 0.048 0.000 0.982 124 Q CA 1.770 57.691 55.803 0.196 0.000 0.850 124 Q CB -0.115 28.726 28.738 0.171 0.000 0.901 124 Q HN 0.344 nan 8.270 nan 0.000 0.422 125 K N 0.083 120.490 120.400 0.012 0.000 2.209 125 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 125 K C 1.867 178.438 176.600 -0.050 0.000 1.048 125 K CA 0.840 57.110 56.287 -0.027 0.000 0.940 125 K CB 0.009 32.476 32.500 -0.055 0.000 0.729 125 K HN 0.343 nan 8.250 nan 0.000 0.451 126 L N 0.696 121.862 121.223 -0.095 0.000 2.558 126 L HA 0.048 4.388 4.340 -0.001 0.000 0.225 126 L C 2.022 178.899 176.870 0.012 0.000 1.128 126 L CA -0.082 54.735 54.840 -0.038 0.000 0.868 126 L CB -0.204 41.804 42.059 -0.085 0.000 1.006 126 L HN 0.074 nan 8.230 nan 0.000 0.454 127 I N 0.844 121.364 120.570 -0.083 0.000 2.118 127 I HA -0.257 3.913 4.170 -0.001 0.000 0.241 127 I C -0.226 175.946 176.117 0.091 0.000 1.070 127 I CA 1.806 63.091 61.300 -0.026 0.000 1.327 127 I CB -1.336 36.694 38.000 0.051 0.000 1.034 127 I HN 0.233 nan 8.210 nan 0.000 0.405 128 P HA -0.219 nan 4.420 nan 0.000 0.215 128 P C 1.311 178.701 177.300 0.149 0.000 1.157 128 P CA 1.424 64.597 63.100 0.121 0.000 0.868 128 P CB -0.189 31.572 31.700 0.102 0.000 0.788 129 W N 1.042 122.343 121.300 0.002 0.000 2.318 129 W HA -0.242 4.418 4.660 -0.001 0.000 0.313 129 W C 2.178 178.698 176.519 0.001 0.000 1.221 129 W CA 3.017 60.376 57.345 0.023 0.000 1.266 129 W CB -1.404 28.085 29.460 0.048 0.000 1.150 129 W HN -0.009 nan 8.180 nan 0.000 0.496 130 T N -3.102 111.339 114.554 -0.188 0.000 2.915 130 T HA -0.230 4.120 4.350 -0.001 0.000 0.269 130 T C 1.565 176.015 174.700 -0.417 0.000 1.071 130 T CA 1.697 63.462 62.100 -0.559 0.000 1.132 130 T CB -0.677 67.916 68.868 -0.457 0.000 0.878 130 T HN 0.312 nan 8.240 nan 0.000 0.479 131 H N 0.097 119.109 119.070 -0.098 0.000 2.575 131 H HA 0.380 4.935 4.556 -0.001 0.000 0.267 131 H C 0.391 175.667 175.328 -0.086 0.000 0.966 131 H CA 0.077 56.074 56.048 -0.086 0.000 1.165 131 H CB 0.285 29.966 29.762 -0.135 0.000 1.433 131 H HN 0.441 nan 8.280 nan 0.000 0.544 132 E N 1.745 121.945 120.200 -0.001 0.000 2.180 132 E HA 0.083 4.433 4.350 -0.001 0.000 0.283 132 E C 0.623 177.185 176.600 -0.064 0.000 1.061 132 E CA -0.014 56.371 56.400 -0.025 0.000 0.861 132 E CB 0.611 30.314 29.700 0.006 0.000 1.056 132 E HN 0.099 nan 8.360 nan 0.000 0.407 133 K N 3.015 123.348 120.400 -0.112 0.000 2.323 133 K HA 0.047 4.367 4.320 -0.001 0.000 0.197 133 K C 0.258 176.800 176.600 -0.096 0.000 1.043 133 K CA -0.027 56.146 56.287 -0.189 0.000 0.997 133 K CB 0.078 32.373 32.500 -0.342 0.000 0.807 133 K HN 0.405 nan 8.250 nan 0.000 0.497 134 N N 1.435 120.100 118.700 -0.058 0.000 2.454 134 N HA -0.070 4.669 4.740 -0.001 0.000 0.260 134 N C 0.962 176.474 175.510 0.003 0.000 1.218 134 N CA 0.258 53.292 53.050 -0.025 0.000 0.904 134 N CB 1.084 39.562 38.487 -0.014 0.000 1.065 134 N HN 0.063 nan 8.380 nan 0.000 0.462 135 T N -0.790 113.771 114.554 0.012 0.000 2.904 135 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 135 T C 1.814 176.546 174.700 0.052 0.000 1.059 135 T CA 1.578 63.698 62.100 0.033 0.000 1.137 135 T CB -0.717 68.167 68.868 0.027 0.000 0.879 135 T HN 0.649 nan 8.240 nan 0.000 0.467 136 T N 0.125 114.705 114.554 0.044 0.000 2.978 136 T HA 0.116 4.466 4.350 -0.001 0.000 0.262 136 T C 1.960 176.701 174.700 0.069 0.000 1.063 136 T CA 0.422 62.555 62.100 0.054 0.000 1.140 136 T CB -0.314 68.577 68.868 0.039 0.000 0.886 136 T HN 0.362 nan 8.240 nan 0.000 0.470 137 K N 0.909 121.345 120.400 0.059 0.000 2.057 137 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 137 K C 2.501 179.170 176.600 0.115 0.000 1.050 137 K CA 1.152 57.481 56.287 0.069 0.000 0.935 137 K CB -0.182 32.345 32.500 0.045 0.000 0.715 137 K HN 0.370 nan 8.250 nan 0.000 0.439 138 K N 0.959 121.430 120.400 0.117 0.000 2.026 138 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 138 K C 2.140 178.955 176.600 0.359 0.000 1.048 138 K CA 1.287 57.691 56.287 0.195 0.000 0.929 138 K CB -0.103 32.439 32.500 0.069 0.000 0.713 138 K HN 0.110 nan 8.250 nan 0.000 0.439 139 A N 0.955 123.924 122.820 0.249 0.000 1.933 139 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 139 A C 1.943 179.665 177.584 0.231 0.000 1.175 139 A CA 1.908 54.092 52.037 0.244 0.000 0.628 139 A CB -0.495 18.591 19.000 0.144 0.000 0.814 139 A HN 0.436 nan 8.150 nan 0.000 0.444 140 E N 0.171 120.474 120.200 0.172 0.000 2.106 140 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 140 E C 1.810 178.489 176.600 0.131 0.000 0.984 140 E CA 0.944 57.420 56.400 0.126 0.000 0.806 140 E CB -0.399 29.355 29.700 0.089 0.000 0.750 140 E HN 0.610 nan 8.360 nan 0.000 0.458 141 L N -0.537 120.800 121.223 0.191 0.000 2.017 141 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 141 L C 2.299 179.238 176.870 0.114 0.000 1.073 141 L CA 1.420 56.369 54.840 0.182 0.000 0.745 141 L CB -0.509 41.721 42.059 0.286 0.000 0.894 141 L HN 0.190 nan 8.230 nan 0.000 0.432 142 F N 1.248 121.218 119.950 0.033 0.000 2.113 142 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 142 F C 2.862 178.582 175.800 -0.133 0.000 1.103 142 F CA 1.795 59.665 58.000 -0.217 0.000 1.248 142 F CB -0.169 38.651 39.000 -0.300 0.000 0.999 142 F HN -0.024 nan 8.300 nan 0.000 0.475 143 R N 0.333 120.880 120.500 0.078 0.000 2.120 143 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 143 R C 1.466 177.710 176.300 -0.094 0.000 1.123 143 R CA 2.169 58.275 56.100 0.010 0.000 0.975 143 R CB -1.233 29.120 30.300 0.089 0.000 0.866 143 R HN 0.341 nan 8.270 nan 0.000 0.446 144 N N -0.299 118.353 118.700 -0.080 0.000 2.550 144 N HA -0.040 4.700 4.740 -0.001 0.000 0.186 144 N C 0.374 175.794 175.510 -0.150 0.000 1.110 144 N CA 0.153 53.152 53.050 -0.085 0.000 0.912 144 N CB 0.193 38.657 38.487 -0.039 0.000 0.968 144 N HN 0.134 nan 8.380 nan 0.000 0.448 145 L N -0.859 120.199 121.223 -0.276 0.000 2.638 145 L HA 0.217 4.557 4.340 -0.001 0.000 0.232 145 L C 2.055 178.680 176.870 -0.409 0.000 1.099 145 L CA 0.677 55.312 54.840 -0.341 0.000 0.883 145 L CB -0.528 41.253 42.059 -0.464 0.000 1.136 145 L HN -0.006 nan 8.230 nan 0.000 0.492 146 S N 0.035 115.468 115.700 -0.446 0.000 2.344 146 S HA -0.165 4.305 4.470 -0.001 0.000 0.217 146 S C 1.802 176.290 174.600 -0.187 0.000 1.033 146 S CA 1.540 59.511 58.200 -0.382 0.000 1.017 146 S CB 0.121 63.180 63.200 -0.235 0.000 0.941 146 S HN 0.385 nan 8.310 nan 0.000 0.430 147 E N 1.251 121.380 120.200 -0.119 0.000 2.150 147 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 147 E C 2.490 179.049 176.600 -0.069 0.000 0.985 147 E CA 1.280 57.639 56.400 -0.067 0.000 0.814 147 E CB -0.794 28.880 29.700 -0.043 0.000 0.752 147 E HN 0.738 nan 8.360 nan 0.000 0.466 148 S N 0.051 115.696 115.700 -0.090 0.000 2.406 148 S HA -0.062 4.408 4.470 -0.001 0.000 0.228 148 S C 1.363 175.920 174.600 -0.072 0.000 1.020 148 S CA 1.208 59.364 58.200 -0.073 0.000 0.965 148 S CB 0.163 63.318 63.200 -0.076 0.000 0.798 148 S HN 0.104 nan 8.310 nan 0.000 0.488 149 D N -0.204 120.131 120.400 -0.109 0.000 2.409 149 D HA 0.216 4.856 4.640 -0.001 0.000 0.301 149 D C 1.841 178.097 176.300 -0.073 0.000 1.095 149 D CA 0.456 54.400 54.000 -0.093 0.000 0.929 149 D CB 0.434 41.153 40.800 -0.135 0.000 1.623 149 D HN 0.272 nan 8.370 nan 0.000 0.506 150 V N 2.019 121.840 119.914 -0.156 0.000 2.346 150 V HA -0.161 3.959 4.120 -0.001 0.000 0.244 150 V C 2.529 178.652 176.094 0.049 0.000 1.037 150 V CA 1.152 63.399 62.300 -0.089 0.000 1.029 150 V CB -0.260 31.412 31.823 -0.252 0.000 0.663 150 V HN 0.164 nan 8.190 nan 0.000 0.454 151 M N -0.459 119.133 119.600 -0.012 0.000 2.086 151 M HA -0.065 4.415 4.480 -0.001 0.000 0.261 151 M C 0.168 176.472 176.300 0.008 0.000 1.067 151 M CA 1.937 57.245 55.300 0.012 0.000 1.116 151 M CB -2.584 30.030 32.600 0.022 0.000 1.348 151 M HN 0.249 nan 8.290 nan 0.000 0.407 152 P HA -0.177 nan 4.420 nan 0.000 0.216 152 P C 1.691 178.993 177.300 0.004 0.000 1.150 152 P CA 1.116 64.213 63.100 -0.005 0.000 0.837 152 P CB -0.372 31.329 31.700 0.001 0.000 0.786 153 F N 0.262 120.176 119.950 -0.061 0.000 2.102 153 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 153 F C 1.854 177.651 175.800 -0.005 0.000 1.105 153 F CA 1.507 59.517 58.000 0.017 0.000 1.239 153 F CB -0.898 38.106 39.000 0.007 0.000 0.991 153 F HN -0.256 nan 8.300 nan 0.000 0.474 154 L N 0.424 121.397 121.223 -0.416 0.000 2.017 154 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 154 L C 2.888 179.465 176.870 -0.488 0.000 1.073 154 L CA 1.377 55.777 54.840 -0.733 0.000 0.745 154 L CB -1.680 39.808 42.059 -0.951 0.000 0.894 154 L HN 0.393 nan 8.230 nan 0.000 0.432 155 G N -0.267 108.400 108.800 -0.222 0.000 2.418 155 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 155 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 155 G C 1.729 176.456 174.900 -0.290 0.000 1.158 155 G CA 0.773 45.819 45.100 -0.090 0.000 0.771 155 G HN 0.268 nan 8.290 nan 0.000 0.545 156 R N -0.856 119.382 120.500 -0.437 0.000 2.070 156 R HA -0.094 4.245 4.340 -0.001 0.000 0.233 156 R C 2.246 177.865 176.300 -1.136 0.000 1.137 156 R CA 1.543 57.151 56.100 -0.820 0.000 0.945 156 R CB -0.421 29.404 30.300 -0.792 0.000 0.845 156 R HN 0.459 nan 8.270 nan 0.000 0.430 157 Y N 0.018 119.942 120.300 -0.627 0.000 2.420 157 Y HA -0.029 4.520 4.550 -0.001 0.000 0.292 157 Y C 2.258 177.950 175.900 -0.347 0.000 1.119 157 Y CA 1.002 58.819 58.100 -0.472 0.000 1.229 157 Y CB -0.009 38.137 38.460 -0.524 0.000 1.026 157 Y HN 0.233 nan 8.280 nan 0.000 0.554 158 E N 1.298 121.365 120.200 -0.222 0.000 2.058 158 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 158 E C 2.104 178.643 176.600 -0.102 0.000 0.997 158 E CA 1.674 58.022 56.400 -0.087 0.000 0.801 158 E CB -0.086 29.661 29.700 0.078 0.000 0.746 158 E HN 0.317 nan 8.360 nan 0.000 0.450 159 K N -0.780 119.497 120.400 -0.205 0.000 2.057 159 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 159 K C 2.112 178.670 176.600 -0.071 0.000 1.050 159 K CA 1.345 57.529 56.287 -0.172 0.000 0.935 159 K CB -0.354 31.991 32.500 -0.258 0.000 0.715 159 K HN 0.208 nan 8.250 nan 0.000 0.439 160 F N 1.194 121.055 119.950 -0.148 0.000 2.126 160 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 160 F C 2.124 177.884 175.800 -0.067 0.000 1.096 160 F CA 0.580 58.510 58.000 -0.118 0.000 1.255 160 F CB -0.115 38.793 39.000 -0.152 0.000 0.997 160 F HN 0.014 nan 8.300 nan 0.000 0.479 161 L N -0.034 121.250 121.223 0.100 0.000 2.056 161 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 161 L C 2.316 179.211 176.870 0.042 0.000 1.078 161 L CA 1.344 56.209 54.840 0.042 0.000 0.749 161 L CB -0.590 41.456 42.059 -0.022 0.000 0.901 161 L HN 0.041 nan 8.230 nan 0.000 0.433 162 K N 0.154 120.570 120.400 0.027 0.000 2.152 162 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 162 K C 1.855 178.476 176.600 0.035 0.000 1.048 162 K CA 1.401 57.701 56.287 0.022 0.000 0.933 162 K CB -0.064 32.438 32.500 0.004 0.000 0.721 162 K HN 0.410 nan 8.250 nan 0.000 0.447 163 E N 0.341 120.575 120.200 0.056 0.000 2.358 163 E HA -0.033 4.316 4.350 -0.001 0.000 0.195 163 E C 0.432 177.069 176.600 0.062 0.000 1.010 163 E CA 0.021 56.460 56.400 0.064 0.000 0.856 163 E CB 0.341 30.098 29.700 0.096 0.000 0.795 163 E HN -0.012 nan 8.360 nan 0.000 0.504 164 S N 0.194 115.934 115.700 0.067 0.000 2.537 164 S HA 0.063 4.532 4.470 -0.001 0.000 0.275 164 S C 1.259 175.892 174.600 0.055 0.000 1.272 164 S CA -0.229 58.013 58.200 0.070 0.000 1.050 164 S CB 1.196 64.447 63.200 0.086 0.000 0.961 164 S HN 0.256 nan 8.310 nan 0.000 0.496 165 T N 0.535 115.124 114.554 0.059 0.000 3.043 165 T HA -0.024 4.326 4.350 -0.001 0.000 0.263 165 T C 1.295 176.023 174.700 0.046 0.000 1.094 165 T CA 1.130 63.258 62.100 0.047 0.000 1.127 165 T CB -0.533 68.362 68.868 0.045 0.000 0.905 165 T HN 0.694 nan 8.240 nan 0.000 0.490 166 T N -2.432 112.160 114.554 0.064 0.000 3.085 166 T HA 0.516 4.866 4.350 -0.001 0.000 0.264 166 T C 1.512 176.140 174.700 -0.120 0.000 1.019 166 T CA 0.207 62.333 62.100 0.044 0.000 0.910 166 T CB -0.091 68.896 68.868 0.198 0.000 1.059 166 T HN 0.898 nan 8.240 nan 0.000 0.542 167 G N 2.024 110.778 108.800 -0.077 0.000 2.225 167 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.264 167 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.264 167 G C -0.312 174.466 174.900 -0.204 0.000 1.060 167 G CA -0.152 44.886 45.100 -0.104 0.000 0.833 167 G HN 0.720 nan 8.290 nan 0.000 0.498 168 H N -0.992 118.168 119.070 0.151 0.000 2.621 168 H HA 0.424 4.980 4.556 -0.000 0.000 0.360 168 H C 1.429 176.822 175.328 0.109 0.000 1.163 168 H CA -0.773 55.377 56.048 0.170 0.000 1.194 168 H CB 1.443 31.273 29.762 0.113 0.000 1.649 168 H HN -0.050 nan 8.280 nan 0.000 0.532 169 I N 0.884 121.597 120.570 0.238 0.000 2.252 169 I HA -0.094 4.076 4.170 -0.001 0.000 0.245 169 I C 0.896 177.035 176.117 0.037 0.000 1.102 169 I CA 1.093 62.465 61.300 0.120 0.000 1.385 169 I CB -0.008 38.073 38.000 0.134 0.000 1.064 169 I HN 0.119 nan 8.210 nan 0.000 0.414 170 V N -0.228 119.715 119.914 0.048 0.000 2.638 170 V HA 0.712 4.831 4.120 -0.001 0.000 0.306 170 V C 0.434 176.546 176.094 0.031 0.000 1.052 170 V CA -0.207 62.085 62.300 -0.014 0.000 0.885 170 V CB 1.030 32.807 31.823 -0.076 0.000 0.999 170 V HN 0.654 nan 8.190 nan 0.000 0.424 171 G N 4.663 113.485 108.800 0.037 0.000 2.562 171 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.250 171 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.250 171 G C 0.211 175.151 174.900 0.066 0.000 1.269 171 G CA 0.427 45.549 45.100 0.037 0.000 0.919 171 G HN 1.358 nan 8.290 nan 0.000 0.574 172 N N 0.267 118.972 118.700 0.009 0.000 2.177 172 N HA 0.195 4.934 4.740 -0.001 0.000 0.218 172 N C 0.255 175.674 175.510 -0.151 0.000 1.182 172 N CA 0.892 53.973 53.050 0.051 0.000 0.882 172 N CB 0.379 38.895 38.487 0.048 0.000 1.052 172 N HN 1.160 nan 8.380 nan 0.000 0.519 173 K N -1.411 118.718 120.400 -0.452 0.000 2.508 173 K HA 0.463 4.782 4.320 -0.001 0.000 0.260 173 K C -0.899 175.233 176.600 -0.780 0.000 0.949 173 K CA -1.002 54.901 56.287 -0.641 0.000 0.834 173 K CB 2.135 34.492 32.500 -0.238 0.000 1.365 173 K HN -0.195 nan 8.250 nan 0.000 0.437 174 V N 2.062 121.617 119.914 -0.599 0.000 2.720 174 V HA 0.134 4.253 4.120 -0.001 0.000 0.307 174 V C -0.298 175.732 176.094 -0.107 0.000 1.071 174 V CA 1.289 63.478 62.300 -0.184 0.000 1.199 174 V CB 0.442 32.244 31.823 -0.035 0.000 0.900 174 V HN 0.992 nan 8.190 nan 0.000 0.494 175 S N 4.311 119.998 115.700 -0.022 0.000 2.732 175 S HA 0.475 4.944 4.470 -0.001 0.000 0.293 175 S C 0.514 175.119 174.600 0.009 0.000 1.159 175 S CA -0.096 58.092 58.200 -0.020 0.000 0.847 175 S CB 1.427 64.612 63.200 -0.025 0.000 1.169 175 S HN 0.582 nan 8.310 nan 0.000 0.501 176 V N 1.389 121.293 119.914 -0.017 0.000 2.469 176 V HA -0.122 3.998 4.120 -0.001 0.000 0.251 176 V C 3.018 179.126 176.094 0.024 0.000 1.064 176 V CA 2.464 64.755 62.300 -0.016 0.000 1.066 176 V CB -1.772 30.017 31.823 -0.056 0.000 0.667 176 V HN 0.960 nan 8.190 nan 0.000 0.461 177 A N 0.060 122.896 122.820 0.027 0.000 1.908 177 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 177 A C 2.042 179.715 177.584 0.149 0.000 1.181 177 A CA 2.048 54.120 52.037 0.059 0.000 0.627 177 A CB -0.592 18.433 19.000 0.041 0.000 0.818 177 A HN 0.576 nan 8.150 nan 0.000 0.445 178 D N -0.306 120.224 120.400 0.217 0.000 2.117 178 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 178 D C 1.763 178.293 176.300 0.384 0.000 0.987 178 D CA 1.099 55.357 54.000 0.430 0.000 0.829 178 D CB -0.250 40.790 40.800 0.400 0.000 0.961 178 D HN 0.290 nan 8.370 nan 0.000 0.460 179 L N 0.971 122.314 121.223 0.201 0.000 2.093 179 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 179 L C 2.553 179.578 176.870 0.259 0.000 1.085 179 L CA 1.411 56.368 54.840 0.197 0.000 0.755 179 L CB -1.025 41.086 42.059 0.087 0.000 0.904 179 L HN -0.023 nan 8.230 nan 0.000 0.435 180 T N -1.271 113.384 114.554 0.169 0.000 2.708 180 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 180 T C 2.039 176.824 174.700 0.141 0.000 1.037 180 T CA 1.470 63.642 62.100 0.118 0.000 1.146 180 T CB -0.275 68.617 68.868 0.040 0.000 0.865 180 T HN 0.080 nan 8.240 nan 0.000 0.435 181 V N 1.211 121.229 119.914 0.173 0.000 2.358 181 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 181 V C 1.973 178.309 176.094 0.402 0.000 1.047 181 V CA 1.590 63.993 62.300 0.172 0.000 1.035 181 V CB -0.779 31.011 31.823 -0.056 0.000 0.658 181 V HN 0.477 nan 8.190 nan 0.000 0.452 182 F N 2.055 122.245 119.950 0.400 0.000 2.095 182 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 182 F C 2.303 178.199 175.800 0.159 0.000 1.104 182 F CA 2.375 60.532 58.000 0.260 0.000 1.232 182 F CB -0.360 38.663 39.000 0.037 0.000 0.987 182 F HN 0.248 nan 8.300 nan 0.000 0.475 183 N N 0.153 118.885 118.700 0.054 0.000 2.120 183 N HA -0.249 4.491 4.740 -0.001 0.000 0.188 183 N C 1.807 177.273 175.510 -0.074 0.000 1.024 183 N CA 1.743 54.738 53.050 -0.091 0.000 0.852 183 N CB -0.322 38.218 38.487 0.088 0.000 1.003 183 N HN 0.372 nan 8.380 nan 0.000 0.424 184 M N 0.182 119.784 119.600 0.004 0.000 2.117 184 M HA 0.046 4.526 4.480 -0.001 0.000 0.262 184 M C 1.568 177.850 176.300 -0.031 0.000 1.065 184 M CA 1.374 56.649 55.300 -0.041 0.000 1.114 184 M CB -0.485 32.025 32.600 -0.150 0.000 1.361 184 M HN 0.261 nan 8.290 nan 0.000 0.408 185 L N -1.016 120.246 121.223 0.065 0.000 2.083 185 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 185 L C 2.464 179.305 176.870 -0.049 0.000 1.083 185 L CA 1.287 56.175 54.840 0.080 0.000 0.752 185 L CB -0.650 41.504 42.059 0.158 0.000 0.899 185 L HN 0.391 nan 8.230 nan 0.000 0.433 186 M N -1.172 118.311 119.600 -0.195 0.000 2.132 186 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 186 M C 2.334 178.578 176.300 -0.095 0.000 1.065 186 M CA 1.745 56.920 55.300 -0.208 0.000 1.122 186 M CB -0.654 31.723 32.600 -0.372 0.000 1.365 186 M HN 0.198 nan 8.290 nan 0.000 0.411 187 T N 1.395 115.915 114.554 -0.058 0.000 2.699 187 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 187 T C 1.551 176.299 174.700 0.080 0.000 1.036 187 T CA 1.174 63.290 62.100 0.027 0.000 1.147 187 T CB -0.274 68.633 68.868 0.065 0.000 0.862 187 T HN 0.342 nan 8.240 nan 0.000 0.446 188 L N 0.750 121.981 121.223 0.014 0.000 2.629 188 L HA 0.188 4.527 4.340 -0.001 0.000 0.230 188 L C 1.873 178.726 176.870 -0.028 0.000 1.151 188 L CA 0.056 54.885 54.840 -0.019 0.000 0.924 188 L CB -0.219 41.824 42.059 -0.027 0.000 1.137 188 L HN 0.161 nan 8.230 nan 0.000 0.457 189 D N 0.726 121.116 120.400 -0.017 0.000 2.182 189 D HA -0.227 4.413 4.640 -0.001 0.000 0.201 189 D C 1.553 177.835 176.300 -0.029 0.000 0.986 189 D CA 1.312 55.300 54.000 -0.020 0.000 0.847 189 D CB 0.314 41.096 40.800 -0.031 0.000 0.942 189 D HN 0.205 nan 8.370 nan 0.000 0.467 190 D N -0.394 119.981 120.400 -0.041 0.000 2.277 190 D HA -0.054 4.586 4.640 -0.001 0.000 0.208 190 D C 1.480 177.714 176.300 -0.109 0.000 0.962 190 D CA 0.580 54.547 54.000 -0.055 0.000 0.865 190 D CB 0.077 40.852 40.800 -0.042 0.000 0.939 190 D HN 0.383 nan 8.370 nan 0.000 0.510 191 E N -0.081 119.999 120.200 -0.199 0.000 2.431 191 E HA 0.106 4.456 4.350 -0.001 0.000 0.200 191 E C 0.193 176.699 176.600 -0.157 0.000 0.995 191 E CA 0.091 56.259 56.400 -0.386 0.000 0.915 191 E CB 1.544 30.571 29.700 -1.122 0.000 0.930 191 E HN 0.023 nan 8.360 nan 0.000 0.496 192 V N 2.541 122.424 119.914 -0.052 0.000 2.448 192 V HA 0.201 4.321 4.120 -0.001 0.000 0.295 192 V C -0.147 175.980 176.094 0.056 0.000 1.025 192 V CA -0.772 61.552 62.300 0.039 0.000 0.859 192 V CB 1.921 33.782 31.823 0.065 0.000 0.988 192 V HN -0.073 nan 8.190 nan 0.000 0.431 193 K N 5.541 125.997 120.400 0.094 0.000 2.227 193 K HA 0.468 4.788 4.320 -0.001 0.000 0.280 193 K C 0.079 176.795 176.600 0.194 0.000 1.041 193 K CA -0.373 55.982 56.287 0.114 0.000 0.905 193 K CB 1.486 34.049 32.500 0.105 0.000 1.068 193 K HN 0.541 nan 8.250 nan 0.000 0.470 194 L N 3.278 124.605 121.223 0.175 0.000 2.685 194 L HA 0.019 4.359 4.340 -0.001 0.000 0.233 194 L C 1.451 178.436 176.870 0.191 0.000 1.173 194 L CA 0.071 55.061 54.840 0.251 0.000 0.961 194 L CB -0.286 41.880 42.059 0.178 0.000 1.217 194 L HN 0.686 nan 8.230 nan 0.000 0.478 195 E N 0.537 120.811 120.200 0.122 0.000 2.086 195 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 195 E C 0.817 177.400 176.600 -0.029 0.000 1.012 195 E CA 1.183 57.608 56.400 0.043 0.000 0.812 195 E CB -0.007 29.708 29.700 0.025 0.000 0.743 195 E HN 0.439 nan 8.360 nan 0.000 0.453 196 E N -0.218 119.905 120.200 -0.129 0.000 2.437 196 E HA 0.053 4.403 4.350 -0.001 0.000 0.189 196 E C -0.355 175.853 176.600 -0.653 0.000 1.054 196 E CA 0.162 56.325 56.400 -0.394 0.000 0.874 196 E CB 0.088 29.483 29.700 -0.508 0.000 1.011 196 E HN 0.417 nan 8.360 nan 0.000 0.474 197 Y N 0.446 120.744 120.300 -0.004 0.000 2.470 197 Y HA 0.207 4.756 4.550 -0.001 0.000 0.352 197 Y C -1.524 174.379 175.900 0.006 0.000 0.967 197 Y CA -1.848 56.244 58.100 -0.013 0.000 1.121 197 Y CB 1.206 39.655 38.460 -0.019 0.000 1.149 197 Y HN -0.028 nan 8.280 nan 0.000 0.641 198 P HA -0.207 nan 4.420 nan 0.000 0.216 198 P C 1.064 178.418 177.300 0.090 0.000 1.150 198 P CA 1.495 64.637 63.100 0.070 0.000 0.837 198 P CB 0.595 32.311 31.700 0.027 0.000 0.786 199 Q N 0.066 119.916 119.800 0.084 0.000 2.061 199 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 199 Q C 2.573 178.652 176.000 0.131 0.000 0.984 199 Q CA 1.269 57.123 55.803 0.085 0.000 0.846 199 Q CB -1.227 27.539 28.738 0.046 0.000 0.902 199 Q HN 0.370 nan 8.270 nan 0.000 0.421 200 L N 0.117 121.416 121.223 0.127 0.000 2.093 200 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 200 L C 2.450 179.471 176.870 0.252 0.000 1.085 200 L CA 0.918 55.851 54.840 0.154 0.000 0.755 200 L CB -0.575 41.514 42.059 0.049 0.000 0.904 200 L HN 0.129 nan 8.230 nan 0.000 0.435 201 A N -0.890 122.045 122.820 0.191 0.000 1.902 201 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 201 A C 2.547 180.225 177.584 0.157 0.000 1.181 201 A CA 2.016 54.152 52.037 0.165 0.000 0.623 201 A CB -0.728 18.347 19.000 0.125 0.000 0.818 201 A HN 0.356 nan 8.150 nan 0.000 0.443 202 S N -1.411 114.377 115.700 0.147 0.000 2.368 202 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 202 S C 1.796 176.485 174.600 0.148 0.000 1.030 202 S CA 1.625 59.897 58.200 0.119 0.000 0.999 202 S CB -0.567 62.690 63.200 0.095 0.000 0.844 202 S HN 0.609 nan 8.310 nan 0.000 0.459 203 F N 1.829 121.810 119.950 0.051 0.000 2.095 203 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 203 F C 2.133 178.002 175.800 0.116 0.000 1.104 203 F CA 1.743 59.778 58.000 0.058 0.000 1.232 203 F CB -0.661 38.381 39.000 0.070 0.000 0.987 203 F HN 0.068 nan 8.300 nan 0.000 0.475 204 V N 0.859 120.895 119.914 0.203 0.000 2.343 204 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 204 V C 2.173 178.344 176.094 0.130 0.000 1.051 204 V CA 2.314 64.740 62.300 0.209 0.000 1.036 204 V CB -0.928 31.046 31.823 0.252 0.000 0.654 204 V HN 0.484 nan 8.190 nan 0.000 0.451 205 N N 0.298 119.044 118.700 0.076 0.000 2.106 205 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 205 N C 1.898 177.386 175.510 -0.038 0.000 1.029 205 N CA 1.848 54.923 53.050 0.040 0.000 0.848 205 N CB -0.278 38.234 38.487 0.042 0.000 1.007 205 N HN 0.425 nan 8.380 nan 0.000 0.423 206 K N 0.048 120.398 120.400 -0.084 0.000 2.032 206 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 206 K C 1.692 178.151 176.600 -0.235 0.000 1.048 206 K CA 1.269 57.478 56.287 -0.131 0.000 0.927 206 K CB -0.121 32.306 32.500 -0.123 0.000 0.712 206 K HN 0.165 nan 8.250 nan 0.000 0.441 207 I N 1.060 121.374 120.570 -0.427 0.000 2.252 207 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 207 I C 2.520 178.243 176.117 -0.658 0.000 1.102 207 I CA 1.573 62.483 61.300 -0.649 0.000 1.385 207 I CB -1.727 35.627 38.000 -1.077 0.000 1.064 207 I HN 0.360 nan 8.210 nan 0.000 0.414 208 G N 0.116 108.636 108.800 -0.467 0.000 2.509 208 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 208 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 208 G C 1.419 176.275 174.900 -0.073 0.000 1.124 208 G CA 0.249 45.260 45.100 -0.149 0.000 0.776 208 G HN 0.338 nan 8.290 nan 0.000 0.547 209 Q N -0.388 119.353 119.800 -0.098 0.000 2.319 209 Q HA 0.294 4.633 4.340 -0.001 0.000 0.202 209 Q C 0.998 176.960 176.000 -0.064 0.000 0.896 209 Q CA -0.080 55.691 55.803 -0.053 0.000 0.942 209 Q CB 0.266 28.982 28.738 -0.037 0.000 1.083 209 Q HN 0.480 nan 8.270 nan 0.000 0.510 210 M N 2.653 122.188 119.600 -0.109 0.000 2.228 210 M HA 0.145 4.624 4.480 -0.001 0.000 0.351 210 M C -2.048 174.222 176.300 -0.051 0.000 1.233 210 M CA -1.515 53.733 55.300 -0.087 0.000 1.129 210 M CB 0.222 32.748 32.600 -0.124 0.000 1.604 210 M HN -0.244 nan 8.290 nan 0.000 0.457 211 P HA -0.074 nan 4.420 nan 0.000 0.260 211 P C 0.798 178.094 177.300 -0.006 0.000 1.172 211 P CA 1.143 64.235 63.100 -0.012 0.000 0.760 211 P CB 0.360 32.051 31.700 -0.015 0.000 0.773 212 G N 3.521 112.336 108.800 0.024 0.000 2.527 212 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 212 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 212 G C 1.013 175.979 174.900 0.111 0.000 1.177 212 G CA 0.177 45.310 45.100 0.055 0.000 0.695 212 G HN 0.424 nan 8.290 nan 0.000 0.517 213 I N 1.971 122.579 120.570 0.063 0.000 2.179 213 I HA -0.067 4.102 4.170 -0.001 0.000 0.242 213 I C 2.595 178.800 176.117 0.146 0.000 1.088 213 I CA 2.355 63.717 61.300 0.103 0.000 1.357 213 I CB -1.133 36.827 38.000 -0.066 0.000 1.051 213 I HN 0.493 nan 8.210 nan 0.000 0.409 214 K N 1.073 121.515 120.400 0.071 0.000 2.032 214 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 214 K C 1.958 178.603 176.600 0.076 0.000 1.048 214 K CA 1.858 58.183 56.287 0.063 0.000 0.927 214 K CB 0.073 32.590 32.500 0.028 0.000 0.712 214 K HN 0.181 nan 8.250 nan 0.000 0.441 215 E N 0.007 120.263 120.200 0.093 0.000 2.106 215 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 215 E C 1.457 178.137 176.600 0.134 0.000 0.984 215 E CA 1.228 57.683 56.400 0.092 0.000 0.806 215 E CB -0.316 29.443 29.700 0.098 0.000 0.750 215 E HN 0.493 nan 8.360 nan 0.000 0.458 216 W N 0.812 122.135 121.300 0.037 0.000 2.381 216 W HA -0.180 4.479 4.660 -0.000 0.000 0.301 216 W C 1.180 177.733 176.519 0.057 0.000 1.205 216 W CA 0.838 58.216 57.345 0.055 0.000 1.285 216 W CB 0.019 29.527 29.460 0.080 0.000 1.133 216 W HN 0.032 nan 8.180 nan 0.000 0.521 217 I N 1.547 122.070 120.570 -0.078 0.000 2.226 217 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 217 I C 2.371 178.357 176.117 -0.218 0.000 1.100 217 I CA 1.581 62.781 61.300 -0.167 0.000 1.374 217 I CB -1.610 36.417 38.000 0.045 0.000 1.057 217 I HN 0.039 nan 8.210 nan 0.000 0.413 218 K N 0.981 121.302 120.400 -0.132 0.000 2.097 218 K HA -0.204 4.116 4.320 -0.001 0.000 0.205 218 K C 2.223 178.716 176.600 -0.178 0.000 1.050 218 K CA 1.334 57.550 56.287 -0.118 0.000 0.938 218 K CB 0.055 32.522 32.500 -0.055 0.000 0.718 218 K HN 0.137 nan 8.250 nan 0.000 0.442 219 K N 1.365 121.623 120.400 -0.238 0.000 2.186 219 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 219 K C 0.349 176.700 176.600 -0.415 0.000 1.052 219 K CA 0.117 56.257 56.287 -0.245 0.000 0.965 219 K CB 0.098 32.517 32.500 -0.135 0.000 0.746 219 K HN 0.146 nan 8.250 nan 0.000 0.457 220 R N 1.739 121.775 120.500 -0.773 0.000 2.694 220 R HA 0.149 4.489 4.340 -0.001 0.000 0.268 220 R C -2.519 173.534 176.300 -0.413 0.000 1.061 220 R CA -1.477 54.049 56.100 -0.957 0.000 1.133 220 R CB -0.641 28.786 30.300 -1.455 0.000 1.020 220 R HN -0.128 nan 8.270 nan 0.000 0.475 221 P HA 0.032 nan 4.420 nan 0.000 0.268 221 P C -1.055 176.171 177.300 -0.123 0.000 1.204 221 P CA -0.020 63.005 63.100 -0.125 0.000 0.768 221 P CB 0.486 32.161 31.700 -0.042 0.000 0.842 222 K N 2.249 122.592 120.400 -0.096 0.000 2.292 222 K HA 0.301 4.621 4.320 -0.001 0.000 0.290 222 K C 0.403 176.970 176.600 -0.056 0.000 1.083 222 K CA -0.086 56.152 56.287 -0.081 0.000 0.918 222 K CB 0.058 32.520 32.500 -0.063 0.000 1.089 222 K HN 0.533 nan 8.250 nan 0.000 0.473 223 T N -1.394 113.111 114.554 -0.082 0.000 2.916 223 T HA 0.148 4.498 4.350 -0.001 0.000 0.292 223 T C 0.581 175.260 174.700 -0.035 0.000 1.064 223 T CA -0.815 61.238 62.100 -0.080 0.000 1.011 223 T CB 0.769 69.491 68.868 -0.243 0.000 1.152 223 T HN 0.537 nan 8.240 nan 0.000 0.510 224 Y N 1.048 121.326 120.300 -0.037 0.000 2.373 224 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 224 Y C 0.298 176.224 175.900 0.043 0.000 1.129 224 Y CA 0.692 58.804 58.100 0.021 0.000 1.226 224 Y CB 0.099 38.615 38.460 0.094 0.000 1.000 224 Y HN 0.701 nan 8.280 nan 0.000 0.549 225 F N 0.000 119.932 119.950 -0.030 0.000 2.286 225 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 225 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 225 F CB 0.000 38.950 39.000 -0.084 0.000 1.145 225 F HN 0.000 nan 8.300 nan 0.000 0.574