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 2iiu_1_C DATA FIRST_RESID 7 DATA SEQUENCE LGVFAKSPIK PLQEHXDKVY DCASLLVPFF EATITGNWDD AVQIRKQISL DATA SEQUENCE AEKQGDSLKR EIRLTLXXXX FXPVERTDLL ELLTQQDKIA NKAKDISGRV DATA SEQUENCE IGRQLLIPQA LQVPFIAYLQ RCIDAVGLAQ QVINELDDLL EAXXRGREVD DATA SEQUENCE FVAKXINELD IIEEDTDDLQ IQLRRQLFAL ESELNPVDVX FLYKTIEWVG DATA SEQUENCE GLADLAERVG SRLELXLARV 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.840 176.870 -0.050 0.000 1.165 7 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 7 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 8 G N -0.336 108.426 108.800 -0.063 0.000 2.740 8 G HA2 0.498 4.459 3.960 0.002 0.000 0.267 8 G HA3 0.498 4.459 3.960 0.002 0.000 0.267 8 G C -0.942 173.865 174.900 -0.155 0.000 0.971 8 G CA 0.502 45.546 45.100 -0.094 0.000 1.288 8 G HN 2.110 nan 8.290 nan 0.000 0.615 9 V N 1.434 121.256 119.914 -0.153 0.000 3.155 9 V HA 0.832 4.953 4.120 0.002 0.000 0.313 9 V C 0.471 176.441 176.094 -0.205 0.000 1.162 9 V CA -1.154 61.024 62.300 -0.203 0.000 1.048 9 V CB 1.723 33.502 31.823 -0.074 0.000 1.092 9 V HN 0.441 nan 8.190 nan 0.000 0.447 10 F N 1.065 121.019 119.950 0.007 0.000 2.403 10 F HA 0.547 5.074 4.527 0.000 0.000 0.320 10 F C 1.027 176.831 175.800 0.008 0.000 1.176 10 F CA -0.010 57.994 58.000 0.007 0.000 1.206 10 F CB 0.304 39.307 39.000 0.006 0.000 1.235 10 F HN 0.540 nan 8.300 nan 0.000 0.565 11 A N 1.828 124.786 122.820 0.231 0.000 2.548 11 A HA 0.361 4.682 4.320 0.002 0.000 0.247 11 A C 0.026 177.670 177.584 0.100 0.000 1.067 11 A CA -0.295 51.816 52.037 0.123 0.000 0.757 11 A CB -0.324 18.732 19.000 0.093 0.000 0.996 11 A HN 0.539 nan 8.150 nan 0.000 0.504 12 K N 1.974 122.417 120.400 0.072 0.000 2.203 12 K HA 0.574 4.895 4.320 0.002 0.000 0.251 12 K C 0.522 177.146 176.600 0.040 0.000 0.944 12 K CA -0.274 56.046 56.287 0.056 0.000 0.829 12 K CB 1.890 34.422 32.500 0.052 0.000 1.125 12 K HN 1.044 nan 8.250 nan 0.000 0.430 13 S N 1.969 117.687 115.700 0.031 0.000 2.579 13 S HA 0.135 4.607 4.470 0.002 0.000 0.275 13 S C -1.222 173.391 174.600 0.022 0.000 1.345 13 S CA -1.058 57.155 58.200 0.021 0.000 1.031 13 S CB 0.437 63.646 63.200 0.014 0.000 0.892 13 S HN 0.546 nan 8.310 nan 0.000 0.529 14 P HA -0.017 nan 4.420 nan 0.000 0.223 14 P C 1.391 178.699 177.300 0.014 0.000 1.151 14 P CA 0.739 63.850 63.100 0.017 0.000 0.787 14 P CB -0.153 31.556 31.700 0.015 0.000 0.788 15 I N -0.555 120.023 120.570 0.012 0.000 3.059 15 I HA -0.068 4.103 4.170 0.002 0.000 0.270 15 I C 2.749 178.881 176.117 0.025 0.000 1.238 15 I CA 0.777 62.085 61.300 0.014 0.000 1.478 15 I CB -1.852 36.153 38.000 0.009 0.000 1.097 15 I HN 0.131 nan 8.210 nan 0.000 0.455 16 K N 1.486 121.902 120.400 0.026 0.000 2.020 16 K HA -0.175 4.146 4.320 0.002 0.000 0.212 16 K C -0.091 176.533 176.600 0.040 0.000 1.050 16 K CA 2.278 58.585 56.287 0.033 0.000 0.929 16 K CB -1.826 30.694 32.500 0.033 0.000 0.714 16 K HN 0.539 nan 8.250 nan 0.000 0.443 17 P HA -0.049 nan 4.420 nan 0.000 0.219 17 P C 1.368 178.705 177.300 0.062 0.000 1.146 17 P CA 1.193 64.319 63.100 0.043 0.000 0.808 17 P CB -0.090 31.626 31.700 0.027 0.000 0.779 18 L N -1.251 120.002 121.223 0.050 0.000 2.109 18 L HA -0.133 4.208 4.340 0.002 0.000 0.207 18 L C 2.594 179.524 176.870 0.100 0.000 1.086 18 L CA 1.394 56.275 54.840 0.068 0.000 0.760 18 L CB -0.802 41.279 42.059 0.037 0.000 0.910 18 L HN -0.061 nan 8.230 nan 0.000 0.437 19 Q N -0.541 119.301 119.800 0.070 0.000 2.084 19 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 19 Q C 2.330 178.370 176.000 0.067 0.000 0.978 19 Q CA 1.820 57.660 55.803 0.061 0.000 0.844 19 Q CB -0.068 28.695 28.738 0.042 0.000 0.898 19 Q HN 0.365 nan 8.270 nan 0.000 0.426 20 E N -0.055 120.189 120.200 0.073 0.000 2.077 20 E HA -0.134 4.217 4.350 0.002 0.000 0.193 20 E C 0.947 177.596 176.600 0.083 0.000 0.989 20 E CA 0.817 57.258 56.400 0.068 0.000 0.800 20 E CB -0.523 29.216 29.700 0.064 0.000 0.746 20 E HN 0.474 nan 8.360 nan 0.000 0.452 24 K N 2.076 122.459 120.400 -0.028 0.000 2.097 24 K HA 0.034 4.355 4.320 0.002 0.000 0.206 24 K C 1.825 178.363 176.600 -0.103 0.000 1.049 24 K CA 1.310 57.556 56.287 -0.068 0.000 0.933 24 K CB -0.382 32.058 32.500 -0.101 0.000 0.717 24 K HN 0.017 nan 8.250 nan 0.000 0.442 25 V N 0.405 120.220 119.914 -0.164 0.000 2.295 25 V HA -0.240 3.881 4.120 0.002 0.000 0.246 25 V C 2.047 178.134 176.094 -0.012 0.000 1.049 25 V CA 2.008 64.233 62.300 -0.124 0.000 1.024 25 V CB -0.674 31.063 31.823 -0.142 0.000 0.648 25 V HN 0.383 nan 8.190 nan 0.000 0.447 26 Y N 1.416 121.673 120.300 -0.072 0.000 2.181 26 Y HA -0.224 4.327 4.550 0.002 0.000 0.288 26 Y C 2.319 178.197 175.900 -0.036 0.000 1.146 26 Y CA 1.897 59.971 58.100 -0.042 0.000 1.164 26 Y CB -0.398 38.044 38.460 -0.030 0.000 0.982 26 Y HN 0.343 nan 8.280 nan 0.000 0.515 27 D N -0.713 119.634 120.400 -0.089 0.000 2.117 27 D HA -0.236 4.406 4.640 0.002 0.000 0.197 27 D C 2.475 178.675 176.300 -0.167 0.000 0.987 27 D CA 1.485 55.392 54.000 -0.156 0.000 0.829 27 D CB -0.979 39.793 40.800 -0.046 0.000 0.961 27 D HN 0.479 nan 8.370 nan 0.000 0.460 28 C N 0.977 120.203 119.300 -0.123 0.000 2.436 28 C HA -0.024 4.437 4.460 0.002 0.000 0.277 28 C C 2.890 177.806 174.990 -0.123 0.000 1.241 28 C CA 1.475 60.427 59.018 -0.109 0.000 1.721 28 C CB -1.051 26.633 27.740 -0.092 0.000 2.043 28 C HN 0.341 nan 8.230 nan 0.000 0.472 29 A N -0.085 122.655 122.820 -0.134 0.000 1.933 29 A HA -0.099 4.222 4.320 0.002 0.000 0.218 29 A C 2.339 179.827 177.584 -0.159 0.000 1.175 29 A CA 2.243 54.209 52.037 -0.119 0.000 0.628 29 A CB -0.993 17.956 19.000 -0.086 0.000 0.814 29 A HN 0.649 nan 8.150 nan 0.000 0.444 30 S N -0.024 115.493 115.700 -0.304 0.000 2.400 30 S HA -0.112 4.359 4.470 0.002 0.000 0.232 30 S C 1.612 176.135 174.600 -0.128 0.000 1.025 30 S CA 1.372 59.390 58.200 -0.303 0.000 0.993 30 S CB -0.458 62.462 63.200 -0.466 0.000 0.808 30 S HN 0.527 nan 8.310 nan 0.000 0.478 31 L N 0.971 122.136 121.223 -0.096 0.000 2.456 31 L HA -0.009 4.332 4.340 0.002 0.000 0.224 31 L C 1.894 178.802 176.870 0.064 0.000 1.148 31 L CA 0.470 55.297 54.840 -0.022 0.000 0.825 31 L CB -0.523 41.514 42.059 -0.036 0.000 0.937 31 L HN 0.304 nan 8.230 nan 0.000 0.450 32 L N -1.236 120.031 121.223 0.073 0.000 2.131 32 L HA -0.194 4.147 4.340 0.002 0.000 0.210 32 L C 2.443 179.554 176.870 0.402 0.000 1.092 32 L CA 0.718 55.708 54.840 0.250 0.000 0.759 32 L CB -0.434 41.778 42.059 0.255 0.000 0.903 32 L HN 0.089 nan 8.230 nan 0.000 0.435 33 V N 0.531 120.571 119.914 0.210 0.000 2.223 33 V HA -0.160 3.961 4.120 0.002 0.000 0.244 33 V C -0.204 176.004 176.094 0.190 0.000 1.045 33 V CA 2.099 64.509 62.300 0.184 0.000 1.000 33 V CB -1.734 30.129 31.823 0.066 0.000 0.635 33 V HN 0.354 nan 8.190 nan 0.000 0.445 34 P HA -0.199 nan 4.420 nan 0.000 0.220 34 P C 1.722 179.076 177.300 0.089 0.000 1.148 34 P CA 1.548 64.698 63.100 0.082 0.000 0.803 34 P CB -0.182 31.549 31.700 0.051 0.000 0.782 35 F N 0.366 120.318 119.950 0.003 0.000 2.069 35 F HA -0.186 4.342 4.527 0.002 0.000 0.298 35 F C 2.062 177.790 175.800 -0.119 0.000 1.113 35 F CA 1.621 59.570 58.000 -0.085 0.000 1.214 35 F CB -1.093 37.824 39.000 -0.138 0.000 0.978 35 F HN -0.288 nan 8.300 nan 0.000 0.474 36 F N 1.168 121.118 119.950 0.001 0.000 2.186 36 F HA -0.116 4.412 4.527 0.002 0.000 0.299 36 F C 2.434 178.141 175.800 -0.155 0.000 1.090 36 F CA 1.800 59.746 58.000 -0.089 0.000 1.307 36 F CB -0.835 38.320 39.000 0.258 0.000 1.019 36 F HN 0.062 nan 8.300 nan 0.000 0.489 37 E N -0.101 120.154 120.200 0.093 0.000 2.118 37 E HA -0.232 4.119 4.350 0.002 0.000 0.195 37 E C 2.380 178.902 176.600 -0.130 0.000 0.992 37 E CA 1.059 57.459 56.400 0.001 0.000 0.804 37 E CB -0.308 29.402 29.700 0.017 0.000 0.741 37 E HN 0.396 nan 8.360 nan 0.000 0.458 38 A N 1.043 123.729 122.820 -0.222 0.000 1.898 38 A HA -0.179 4.142 4.320 0.002 0.000 0.216 38 A C 2.454 179.715 177.584 -0.539 0.000 1.181 38 A CA 1.982 53.825 52.037 -0.323 0.000 0.620 38 A CB -1.048 17.766 19.000 -0.310 0.000 0.819 38 A HN 0.412 nan 8.150 nan 0.000 0.442 39 T N -1.319 112.787 114.554 -0.746 0.000 2.788 39 T HA -0.108 4.243 4.350 0.002 0.000 0.268 39 T C 1.811 176.124 174.700 -0.644 0.000 1.044 39 T CA 1.554 63.005 62.100 -1.081 0.000 1.139 39 T CB -0.603 67.648 68.868 -1.028 0.000 0.867 39 T HN 0.328 nan 8.240 nan 0.000 0.454 40 I N 2.422 122.795 120.570 -0.328 0.000 2.286 40 I HA -0.110 4.061 4.170 0.002 0.000 0.248 40 I C 2.783 178.803 176.117 -0.163 0.000 1.115 40 I CA 1.654 62.855 61.300 -0.166 0.000 1.392 40 I CB -0.543 37.423 38.000 -0.056 0.000 1.065 40 I HN 0.495 nan 8.210 nan 0.000 0.418 41 T N -1.869 112.569 114.554 -0.193 0.000 3.194 41 T HA 0.225 4.577 4.350 0.002 0.000 0.251 41 T C 1.465 176.059 174.700 -0.176 0.000 1.132 41 T CA 0.360 62.372 62.100 -0.147 0.000 1.028 41 T CB -0.019 68.776 68.868 -0.122 0.000 0.976 41 T HN 0.551 nan 8.240 nan 0.000 0.535 42 G N 1.684 110.315 108.800 -0.282 0.000 2.155 42 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 42 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 42 G C 0.105 174.829 174.900 -0.294 0.000 0.983 42 G CA 0.063 44.999 45.100 -0.274 0.000 0.676 42 G HN 0.673 nan 8.290 nan 0.000 0.528 43 N N 0.104 118.588 118.700 -0.359 0.000 2.918 43 N HA 0.283 5.025 4.740 0.002 0.000 0.247 43 N C 1.080 176.429 175.510 -0.268 0.000 1.117 43 N CA -0.718 52.204 53.050 -0.214 0.000 1.005 43 N CB -0.100 38.300 38.487 -0.145 0.000 1.297 43 N HN 0.422 nan 8.380 nan 0.000 0.513 44 W N 1.064 122.322 121.300 -0.071 0.000 2.425 44 W HA -0.034 4.627 4.660 0.002 0.000 0.277 44 W C 1.340 177.830 176.519 -0.048 0.000 1.231 44 W CA 0.031 57.331 57.345 -0.075 0.000 1.248 44 W CB 0.350 29.775 29.460 -0.059 0.000 1.117 44 W HN 0.388 nan 8.180 nan 0.000 0.568 45 D N 0.084 120.571 120.400 0.146 0.000 2.117 45 D HA -0.168 4.473 4.640 0.002 0.000 0.198 45 D C 1.373 177.704 176.300 0.052 0.000 0.982 45 D CA 1.625 55.679 54.000 0.090 0.000 0.828 45 D CB -0.521 40.314 40.800 0.058 0.000 0.967 45 D HN 0.092 nan 8.370 nan 0.000 0.464 46 D N 0.051 120.454 120.400 0.005 0.000 2.149 46 D HA 0.010 4.652 4.640 0.002 0.000 0.201 46 D C 1.997 178.289 176.300 -0.013 0.000 0.972 46 D CA 1.219 55.209 54.000 -0.016 0.000 0.835 46 D CB -0.307 40.461 40.800 -0.053 0.000 0.966 46 D HN 0.140 nan 8.370 nan 0.000 0.476 47 A N 0.437 123.212 122.820 -0.075 0.000 1.908 47 A HA -0.160 4.161 4.320 0.002 0.000 0.218 47 A C 2.373 180.074 177.584 0.194 0.000 1.181 47 A CA 1.226 53.207 52.037 -0.094 0.000 0.627 47 A CB -0.838 17.922 19.000 -0.402 0.000 0.818 47 A HN 0.151 nan 8.150 nan 0.000 0.445 48 V N 0.078 120.099 119.914 0.179 0.000 2.407 48 V HA -0.252 3.869 4.120 0.002 0.000 0.248 48 V C 2.701 178.864 176.094 0.115 0.000 1.055 48 V CA 2.015 64.418 62.300 0.172 0.000 1.049 48 V CB -0.703 31.201 31.823 0.134 0.000 0.662 48 V HN 0.556 nan 8.190 nan 0.000 0.455 49 Q N -0.537 119.314 119.800 0.084 0.000 2.119 49 Q HA -0.030 4.311 4.340 0.002 0.000 0.201 49 Q C 2.200 178.236 176.000 0.061 0.000 0.972 49 Q CA 1.507 57.343 55.803 0.056 0.000 0.847 49 Q CB -0.276 28.484 28.738 0.036 0.000 0.903 49 Q HN 0.604 nan 8.270 nan 0.000 0.433 50 I N 0.293 120.921 120.570 0.097 0.000 2.315 50 I HA -0.225 3.946 4.170 0.002 0.000 0.248 50 I C 2.624 178.791 176.117 0.083 0.000 1.117 50 I CA 0.829 62.194 61.300 0.108 0.000 1.404 50 I CB -0.220 37.876 38.000 0.160 0.000 1.071 50 I HN 0.108 nan 8.210 nan 0.000 0.419 51 R N 1.613 122.182 120.500 0.114 0.000 2.096 51 R HA -0.164 4.177 4.340 0.002 0.000 0.235 51 R C 2.150 178.427 176.300 -0.039 0.000 1.127 51 R CA 1.402 57.476 56.100 -0.043 0.000 0.968 51 R CB -0.019 30.263 30.300 -0.030 0.000 0.861 51 R HN 0.249 nan 8.270 nan 0.000 0.440 52 K N 0.045 120.448 120.400 0.003 0.000 2.148 52 K HA -0.159 4.162 4.320 0.002 0.000 0.204 52 K C 2.173 178.763 176.600 -0.016 0.000 1.050 52 K CA 1.599 57.882 56.287 -0.007 0.000 0.942 52 K CB 0.023 32.527 32.500 0.008 0.000 0.724 52 K HN 0.421 nan 8.250 nan 0.000 0.446 53 Q N 0.530 120.323 119.800 -0.011 0.000 2.083 53 Q HA -0.081 4.260 4.340 0.002 0.000 0.198 53 Q C 2.160 178.136 176.000 -0.040 0.000 0.969 53 Q CA 1.065 56.857 55.803 -0.018 0.000 0.838 53 Q CB -0.139 28.594 28.738 -0.009 0.000 0.900 53 Q HN 0.295 nan 8.270 nan 0.000 0.436 54 I N 0.627 121.160 120.570 -0.062 0.000 2.127 54 I HA -0.307 3.864 4.170 0.002 0.000 0.241 54 I C 2.320 178.388 176.117 -0.081 0.000 1.075 54 I CA 1.102 62.347 61.300 -0.093 0.000 1.334 54 I CB -0.264 37.640 38.000 -0.161 0.000 1.040 54 I HN 0.097 nan 8.210 nan 0.000 0.405 55 S N 0.687 116.342 115.700 -0.075 0.000 2.370 55 S HA -0.199 4.272 4.470 0.002 0.000 0.226 55 S C 1.890 176.465 174.600 -0.041 0.000 1.033 55 S CA 1.429 59.593 58.200 -0.059 0.000 1.011 55 S CB -0.443 62.728 63.200 -0.049 0.000 0.852 55 S HN 0.316 nan 8.310 nan 0.000 0.457 56 L N 1.841 123.043 121.223 -0.034 0.000 2.046 56 L HA 0.031 4.372 4.340 0.002 0.000 0.208 56 L C 2.325 179.179 176.870 -0.027 0.000 1.077 56 L CA 1.902 56.727 54.840 -0.025 0.000 0.747 56 L CB -1.074 40.974 42.059 -0.018 0.000 0.896 56 L HN 0.231 nan 8.230 nan 0.000 0.432 57 A N -0.905 121.892 122.820 -0.037 0.000 1.902 57 A HA -0.214 4.107 4.320 0.002 0.000 0.217 57 A C 2.319 179.875 177.584 -0.047 0.000 1.181 57 A CA 1.671 53.682 52.037 -0.043 0.000 0.623 57 A CB -0.720 18.246 19.000 -0.056 0.000 0.818 57 A HN 0.561 nan 8.150 nan 0.000 0.443 58 E N 0.344 120.515 120.200 -0.048 0.000 2.072 58 E HA -0.169 4.182 4.350 0.002 0.000 0.191 58 E C 2.226 178.815 176.600 -0.018 0.000 0.985 58 E CA 1.640 58.017 56.400 -0.040 0.000 0.801 58 E CB -0.169 29.503 29.700 -0.047 0.000 0.750 58 E HN 0.438 nan 8.360 nan 0.000 0.452 59 K N 0.344 120.734 120.400 -0.017 0.000 2.097 59 K HA -0.115 4.206 4.320 0.002 0.000 0.205 59 K C 2.248 178.851 176.600 0.005 0.000 1.050 59 K CA 1.654 57.938 56.287 -0.005 0.000 0.938 59 K CB -0.293 32.201 32.500 -0.009 0.000 0.718 59 K HN 0.347 nan 8.250 nan 0.000 0.442 60 Q N -1.008 118.791 119.800 -0.002 0.000 2.084 60 Q HA 0.008 4.349 4.340 0.002 0.000 0.202 60 Q C 2.389 178.403 176.000 0.022 0.000 0.978 60 Q CA 1.703 57.510 55.803 0.006 0.000 0.844 60 Q CB -0.514 28.221 28.738 -0.004 0.000 0.898 60 Q HN 0.660 nan 8.270 nan 0.000 0.426 61 G N 0.765 109.568 108.800 0.005 0.000 2.418 61 G HA2 -0.334 3.628 3.960 0.002 0.000 0.217 61 G HA3 -0.334 3.628 3.960 0.002 0.000 0.217 61 G C 0.943 175.938 174.900 0.159 0.000 1.158 61 G CA 1.207 46.323 45.100 0.028 0.000 0.771 61 G HN 0.360 nan 8.290 nan 0.000 0.545 62 D N -0.075 120.381 120.400 0.093 0.000 2.149 62 D HA -0.111 4.530 4.640 0.002 0.000 0.198 62 D C 2.552 178.889 176.300 0.061 0.000 0.990 62 D CA 1.492 55.539 54.000 0.080 0.000 0.839 62 D CB -0.190 40.634 40.800 0.040 0.000 0.948 62 D HN 0.226 nan 8.370 nan 0.000 0.460 63 S N -1.294 114.437 115.700 0.051 0.000 2.387 63 S HA -0.013 4.458 4.470 0.002 0.000 0.226 63 S C 2.019 176.648 174.600 0.048 0.000 1.026 63 S CA 0.516 58.739 58.200 0.038 0.000 0.972 63 S CB -0.268 62.947 63.200 0.026 0.000 0.814 63 S HN 0.291 nan 8.310 nan 0.000 0.477 64 L N 1.377 122.649 121.223 0.082 0.000 2.046 64 L HA -0.104 4.237 4.340 0.002 0.000 0.208 64 L C 2.697 179.604 176.870 0.060 0.000 1.077 64 L CA 1.618 56.515 54.840 0.095 0.000 0.747 64 L CB -0.555 41.604 42.059 0.166 0.000 0.896 64 L HN 0.338 nan 8.230 nan 0.000 0.432 65 K N 0.608 121.047 120.400 0.065 0.000 2.032 65 K HA -0.266 4.055 4.320 0.002 0.000 0.209 65 K C 2.367 178.944 176.600 -0.038 0.000 1.048 65 K CA 1.686 57.934 56.287 -0.064 0.000 0.927 65 K CB -0.128 32.347 32.500 -0.042 0.000 0.712 65 K HN 0.132 nan 8.250 nan 0.000 0.441 66 R N 0.613 121.111 120.500 -0.004 0.000 2.091 66 R HA -0.160 4.181 4.340 0.002 0.000 0.238 66 R C 2.311 178.607 176.300 -0.007 0.000 1.136 66 R CA 1.974 58.071 56.100 -0.006 0.000 0.959 66 R CB -0.228 30.074 30.300 0.004 0.000 0.856 66 R HN 0.171 nan 8.270 nan 0.000 0.437 67 E N 0.405 120.605 120.200 0.000 0.000 2.072 67 E HA -0.111 4.240 4.350 0.002 0.000 0.191 67 E C 1.977 178.573 176.600 -0.007 0.000 0.985 67 E CA 1.315 57.715 56.400 0.000 0.000 0.801 67 E CB -0.296 29.409 29.700 0.009 0.000 0.750 67 E HN 0.513 nan 8.360 nan 0.000 0.452 68 I N 0.070 120.632 120.570 -0.015 0.000 2.179 68 I HA -0.244 3.927 4.170 0.002 0.000 0.242 68 I C 2.855 178.955 176.117 -0.028 0.000 1.088 68 I CA 1.709 62.994 61.300 -0.025 0.000 1.357 68 I CB -0.338 37.632 38.000 -0.050 0.000 1.051 68 I HN 0.139 nan 8.210 nan 0.000 0.409 69 R N 0.398 120.878 120.500 -0.034 0.000 2.152 69 R HA -0.068 4.273 4.340 0.002 0.000 0.232 69 R C 1.814 178.103 176.300 -0.019 0.000 1.117 69 R CA 1.035 57.117 56.100 -0.029 0.000 0.981 69 R CB -0.167 30.116 30.300 -0.030 0.000 0.870 69 R HN 0.379 nan 8.270 nan 0.000 0.451 70 L N -0.639 120.575 121.223 -0.015 0.000 2.607 70 L HA 0.112 4.453 4.340 0.002 0.000 0.228 70 L C 1.125 177.990 176.870 -0.010 0.000 1.123 70 L CA 0.233 55.066 54.840 -0.011 0.000 0.890 70 L CB 0.410 42.464 42.059 -0.008 0.000 1.103 70 L HN 0.115 nan 8.230 nan 0.000 0.468 71 T N -0.660 113.888 114.554 -0.011 0.000 3.571 71 T HA 0.501 4.853 4.350 0.002 0.000 0.217 71 T C 0.763 175.457 174.700 -0.010 0.000 0.925 71 T CA 0.752 62.847 62.100 -0.008 0.000 1.376 71 T CB 0.097 68.962 68.868 -0.005 0.000 1.375 71 T HN 0.049 nan 8.240 nan 0.000 0.404 80 V N -2.019 117.899 119.914 0.006 0.000 3.040 80 V HA 0.738 4.859 4.120 0.002 0.000 0.312 80 V C -0.546 175.551 176.094 0.005 0.000 1.115 80 V CA -0.891 61.408 62.300 -0.002 0.000 0.998 80 V CB 2.904 34.721 31.823 -0.009 0.000 1.042 80 V HN -0.016 nan 8.190 nan 0.000 0.433 81 E N 1.722 121.923 120.200 0.000 0.000 2.316 81 E HA 0.297 4.648 4.350 0.002 0.000 0.275 81 E C 0.737 177.336 176.600 -0.002 0.000 1.029 81 E CA -0.152 56.249 56.400 0.001 0.000 0.871 81 E CB 1.650 31.350 29.700 -0.001 0.000 1.022 81 E HN 0.625 nan 8.360 nan 0.000 0.418 82 R N 0.769 121.267 120.500 -0.002 0.000 2.103 82 R HA -0.168 4.173 4.340 0.002 0.000 0.242 82 R C 2.327 178.622 176.300 -0.009 0.000 1.142 82 R CA 2.270 58.367 56.100 -0.006 0.000 0.960 82 R CB -0.470 29.826 30.300 -0.008 0.000 0.858 82 R HN 0.655 nan 8.270 nan 0.000 0.439 83 T N -1.056 113.494 114.554 -0.007 0.000 2.788 83 T HA -0.127 4.224 4.350 0.002 0.000 0.268 83 T C 1.405 176.101 174.700 -0.007 0.000 1.044 83 T CA 1.403 63.498 62.100 -0.007 0.000 1.139 83 T CB -0.197 68.668 68.868 -0.005 0.000 0.867 83 T HN 0.081 nan 8.240 nan 0.000 0.454 84 D N 1.368 121.765 120.400 -0.005 0.000 2.144 84 D HA 0.047 4.689 4.640 0.002 0.000 0.200 84 D C 2.162 178.458 176.300 -0.006 0.000 0.978 84 D CA 0.695 54.693 54.000 -0.004 0.000 0.833 84 D CB -0.244 40.554 40.800 -0.003 0.000 0.961 84 D HN 0.391 nan 8.370 nan 0.000 0.470 85 L N 0.273 121.490 121.223 -0.009 0.000 2.046 85 L HA -0.128 4.213 4.340 0.002 0.000 0.208 85 L C 2.580 179.434 176.870 -0.025 0.000 1.077 85 L CA 0.618 55.449 54.840 -0.014 0.000 0.747 85 L CB -0.361 41.689 42.059 -0.015 0.000 0.896 85 L HN 0.033 nan 8.230 nan 0.000 0.432 86 L N -0.453 120.755 121.223 -0.025 0.000 2.017 86 L HA -0.211 4.130 4.340 0.002 0.000 0.208 86 L C 2.539 179.392 176.870 -0.027 0.000 1.073 86 L CA 1.367 56.188 54.840 -0.032 0.000 0.745 86 L CB -0.454 41.590 42.059 -0.025 0.000 0.894 86 L HN 0.277 nan 8.230 nan 0.000 0.432 87 E N -0.171 120.020 120.200 -0.014 0.000 2.110 87 E HA -0.252 4.099 4.350 0.002 0.000 0.193 87 E C 2.086 178.685 176.600 -0.002 0.000 0.988 87 E CA 0.954 57.350 56.400 -0.006 0.000 0.804 87 E CB -0.070 29.631 29.700 0.001 0.000 0.745 87 E HN 0.237 nan 8.360 nan 0.000 0.458 88 L N 0.855 122.076 121.223 -0.003 0.000 2.017 88 L HA -0.160 4.182 4.340 0.002 0.000 0.208 88 L C 2.199 179.068 176.870 -0.001 0.000 1.073 88 L CA 1.286 56.131 54.840 0.008 0.000 0.745 88 L CB -0.515 41.550 42.059 0.011 0.000 0.894 88 L HN 0.146 nan 8.230 nan 0.000 0.432 89 L N -0.881 120.315 121.223 -0.046 0.000 2.043 89 L HA -0.232 4.109 4.340 0.002 0.000 0.212 89 L C 2.366 179.187 176.870 -0.082 0.000 1.075 89 L CA 2.472 57.234 54.840 -0.130 0.000 0.752 89 L CB -1.181 40.763 42.059 -0.191 0.000 0.891 89 L HN 0.351 nan 8.230 nan 0.000 0.432 90 T N -0.800 113.729 114.554 -0.041 0.000 2.684 90 T HA -0.206 4.145 4.350 0.002 0.000 0.267 90 T C 1.838 176.552 174.700 0.024 0.000 1.036 90 T CA 1.627 63.722 62.100 -0.009 0.000 1.148 90 T CB -0.146 68.719 68.868 -0.004 0.000 0.863 90 T HN 0.396 nan 8.240 nan 0.000 0.436 91 Q N 0.961 120.780 119.800 0.031 0.000 2.079 91 Q HA -0.049 4.292 4.340 0.002 0.000 0.200 91 Q C 2.455 178.501 176.000 0.076 0.000 0.974 91 Q CA 1.374 57.206 55.803 0.048 0.000 0.840 91 Q CB -0.439 28.326 28.738 0.044 0.000 0.898 91 Q HN 0.658 nan 8.270 nan 0.000 0.430 92 Q N 0.424 120.289 119.800 0.108 0.000 2.061 92 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 92 Q C 1.766 177.901 176.000 0.226 0.000 0.984 92 Q CA 1.567 57.481 55.803 0.184 0.000 0.846 92 Q CB -0.184 28.740 28.738 0.311 0.000 0.902 92 Q HN 0.399 nan 8.270 nan 0.000 0.421 93 D N 0.591 121.153 120.400 0.270 0.000 2.149 93 D HA -0.170 4.471 4.640 0.002 0.000 0.198 93 D C 1.482 177.838 176.300 0.093 0.000 0.990 93 D CA 1.219 55.347 54.000 0.213 0.000 0.839 93 D CB 0.140 41.023 40.800 0.139 0.000 0.948 93 D HN 0.065 nan 8.370 nan 0.000 0.460 94 K N -0.306 120.136 120.400 0.069 0.000 2.152 94 K HA -0.095 4.226 4.320 0.002 0.000 0.206 94 K C 2.157 178.775 176.600 0.030 0.000 1.048 94 K CA 0.976 57.287 56.287 0.039 0.000 0.933 94 K CB -0.066 32.457 32.500 0.038 0.000 0.721 94 K HN 0.322 nan 8.250 nan 0.000 0.447 95 I N 0.728 121.323 120.570 0.041 0.000 2.179 95 I HA -0.286 3.885 4.170 0.002 0.000 0.242 95 I C 2.476 178.592 176.117 -0.001 0.000 1.088 95 I CA 1.191 62.507 61.300 0.026 0.000 1.357 95 I CB -0.385 37.639 38.000 0.039 0.000 1.051 95 I HN 0.153 nan 8.210 nan 0.000 0.409 96 A N 0.795 123.611 122.820 -0.008 0.000 1.933 96 A HA -0.195 4.126 4.320 0.002 0.000 0.218 96 A C 2.086 179.646 177.584 -0.041 0.000 1.175 96 A CA 1.698 53.714 52.037 -0.036 0.000 0.628 96 A CB -0.641 18.329 19.000 -0.049 0.000 0.814 96 A HN 0.412 nan 8.150 nan 0.000 0.444 97 N N -0.137 118.548 118.700 -0.025 0.000 2.166 97 N HA -0.161 4.580 4.740 0.002 0.000 0.186 97 N C 1.718 177.184 175.510 -0.073 0.000 1.019 97 N CA 1.677 54.700 53.050 -0.044 0.000 0.856 97 N CB -0.221 38.248 38.487 -0.029 0.000 0.993 97 N HN 0.552 nan 8.380 nan 0.000 0.426 98 K N 1.464 121.829 120.400 -0.059 0.000 2.057 98 K HA 0.033 4.354 4.320 0.002 0.000 0.207 98 K C 1.836 178.385 176.600 -0.085 0.000 1.049 98 K CA 1.393 57.634 56.287 -0.077 0.000 0.931 98 K CB -0.513 31.974 32.500 -0.021 0.000 0.714 98 K HN 0.072 nan 8.250 nan 0.000 0.440 99 A N 1.031 123.813 122.820 -0.064 0.000 1.902 99 A HA -0.201 4.120 4.320 0.002 0.000 0.217 99 A C 2.173 179.670 177.584 -0.145 0.000 1.181 99 A CA 1.987 53.977 52.037 -0.078 0.000 0.623 99 A CB -0.630 18.325 19.000 -0.075 0.000 0.818 99 A HN 0.440 nan 8.150 nan 0.000 0.443 100 K N -0.177 120.139 120.400 -0.140 0.000 2.057 100 K HA -0.153 4.168 4.320 0.002 0.000 0.207 100 K C 1.773 178.265 176.600 -0.181 0.000 1.049 100 K CA 1.725 57.916 56.287 -0.161 0.000 0.931 100 K CB -0.298 32.132 32.500 -0.116 0.000 0.714 100 K HN 0.479 nan 8.250 nan 0.000 0.440 101 D N 0.508 120.799 120.400 -0.182 0.000 2.084 101 D HA -0.132 4.509 4.640 0.002 0.000 0.194 101 D C 2.011 178.146 176.300 -0.275 0.000 0.990 101 D CA 1.530 55.389 54.000 -0.234 0.000 0.826 101 D CB -0.241 40.386 40.800 -0.290 0.000 0.971 101 D HN 0.303 nan 8.370 nan 0.000 0.453 102 I N 1.381 121.805 120.570 -0.244 0.000 2.163 102 I HA -0.272 3.899 4.170 0.002 0.000 0.243 102 I C 2.881 178.953 176.117 -0.075 0.000 1.085 102 I CA 1.712 62.954 61.300 -0.097 0.000 1.347 102 I CB -0.429 37.647 38.000 0.127 0.000 1.044 102 I HN 0.227 nan 8.210 nan 0.000 0.408 103 S N 0.696 116.217 115.700 -0.298 0.000 2.382 103 S HA -0.102 4.369 4.470 0.002 0.000 0.228 103 S C 2.176 176.616 174.600 -0.267 0.000 1.027 103 S CA 0.994 58.790 58.200 -0.674 0.000 0.991 103 S CB -1.316 61.145 63.200 -1.231 0.000 0.823 103 S HN 0.495 nan 8.310 nan 0.000 0.469 104 G N 2.496 111.184 108.800 -0.187 0.000 2.421 104 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 104 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 104 G C 1.713 176.597 174.900 -0.028 0.000 1.171 104 G CA 0.458 45.505 45.100 -0.089 0.000 0.775 104 G HN 0.384 nan 8.290 nan 0.000 0.543 105 R N 0.155 120.637 120.500 -0.030 0.000 2.096 105 R HA 0.000 4.341 4.340 0.002 0.000 0.235 105 R C 2.661 179.028 176.300 0.111 0.000 1.127 105 R CA 0.837 56.957 56.100 0.035 0.000 0.968 105 R CB -1.123 29.217 30.300 0.066 0.000 0.861 105 R HN 0.374 nan 8.270 nan 0.000 0.440 106 V N 1.598 121.631 119.914 0.198 0.000 2.307 106 V HA -0.195 3.926 4.120 0.002 0.000 0.245 106 V C 2.451 178.704 176.094 0.265 0.000 1.045 106 V CA 1.290 63.766 62.300 0.292 0.000 1.024 106 V CB -0.385 31.675 31.823 0.396 0.000 0.651 106 V HN 0.109 nan 8.190 nan 0.000 0.449 107 I N 1.271 122.013 120.570 0.285 0.000 2.226 107 I HA -0.173 3.998 4.170 0.002 0.000 0.245 107 I C 2.661 178.750 176.117 -0.047 0.000 1.100 107 I CA 2.035 63.442 61.300 0.178 0.000 1.374 107 I CB -1.934 36.176 38.000 0.184 0.000 1.057 107 I HN 0.388 nan 8.210 nan 0.000 0.413 108 G N 0.634 109.416 108.800 -0.029 0.000 2.442 108 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 108 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 108 G C 1.828 176.648 174.900 -0.135 0.000 1.141 108 G CA 0.417 45.468 45.100 -0.081 0.000 0.763 108 G HN 0.376 nan 8.290 nan 0.000 0.554 109 R N -0.585 119.837 120.500 -0.131 0.000 2.397 109 R HA 0.144 4.485 4.340 0.002 0.000 0.241 109 R C 0.309 176.482 176.300 -0.211 0.000 0.914 109 R CA -0.090 55.912 56.100 -0.163 0.000 1.071 109 R CB 0.339 30.546 30.300 -0.156 0.000 1.116 109 R HN 0.171 nan 8.270 nan 0.000 0.524 110 Q N 0.854 120.440 119.800 -0.356 0.000 2.451 110 Q HA -0.201 4.140 4.340 0.002 0.000 0.305 110 Q C -0.466 175.447 176.000 -0.145 0.000 1.345 110 Q CA 0.657 55.985 55.803 -0.792 0.000 0.854 110 Q CB -1.877 26.333 28.738 -0.879 0.000 1.162 110 Q HN 0.449 nan 8.270 nan 0.000 0.440 111 L N -0.061 121.254 121.223 0.153 0.000 2.562 111 L HA 0.286 4.627 4.340 0.002 0.000 0.271 111 L C 0.230 177.292 176.870 0.320 0.000 1.167 111 L CA 0.159 55.133 54.840 0.222 0.000 0.917 111 L CB 0.328 42.519 42.059 0.220 0.000 1.187 111 L HN 0.349 nan 8.230 nan 0.000 0.482 112 L N 6.656 128.003 121.223 0.207 0.000 2.257 112 L HA 0.482 4.823 4.340 0.002 0.000 0.290 112 L C 0.046 176.946 176.870 0.050 0.000 1.044 112 L CA -0.403 54.528 54.840 0.152 0.000 0.810 112 L CB 0.676 42.811 42.059 0.128 0.000 1.193 112 L HN 0.639 nan 8.230 nan 0.000 0.425 113 I N 4.668 125.236 120.570 -0.004 0.000 2.471 113 I HA 0.288 4.459 4.170 0.002 0.000 0.286 113 I C -1.696 174.391 176.117 -0.051 0.000 1.079 113 I CA -1.586 59.660 61.300 -0.091 0.000 1.398 113 I CB 1.320 39.194 38.000 -0.210 0.000 1.403 113 I HN 0.546 nan 8.210 nan 0.000 0.530 114 P HA -0.091 nan 4.420 nan 0.000 0.265 114 P C 0.537 177.823 177.300 -0.024 0.000 1.187 114 P CA -0.050 63.032 63.100 -0.031 0.000 0.766 114 P CB 0.462 32.138 31.700 -0.040 0.000 0.820 115 Q N 3.660 123.452 119.800 -0.012 0.000 2.082 115 Q HA -0.308 4.033 4.340 0.002 0.000 0.211 115 Q C 1.750 177.748 176.000 -0.002 0.000 1.002 115 Q CA 2.940 58.739 55.803 -0.006 0.000 0.868 115 Q CB -0.892 27.844 28.738 -0.004 0.000 0.931 115 Q HN 0.540 nan 8.270 nan 0.000 0.414 116 A N 0.203 123.020 122.820 -0.005 0.000 2.019 116 A HA -0.092 4.229 4.320 0.002 0.000 0.219 116 A C 2.142 179.730 177.584 0.006 0.000 1.164 116 A CA 1.218 53.255 52.037 -0.000 0.000 0.644 116 A CB -0.405 18.591 19.000 -0.005 0.000 0.805 116 A HN 0.441 nan 8.150 nan 0.000 0.449 117 L N -1.158 120.066 121.223 0.001 0.000 2.592 117 L HA -0.006 4.335 4.340 0.002 0.000 0.227 117 L C 2.389 179.294 176.870 0.059 0.000 1.127 117 L CA 0.095 54.945 54.840 0.017 0.000 0.884 117 L CB -0.242 41.804 42.059 -0.022 0.000 1.065 117 L HN 0.443 nan 8.230 nan 0.000 0.457 118 Q N -0.089 119.736 119.800 0.043 0.000 1.993 118 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 118 Q C 2.336 178.403 176.000 0.112 0.000 0.984 118 Q CA 1.679 57.526 55.803 0.073 0.000 0.837 118 Q CB -0.208 28.552 28.738 0.036 0.000 0.902 118 Q HN 0.320 nan 8.270 nan 0.000 0.423 119 V N 1.853 121.810 119.914 0.071 0.000 2.255 119 V HA -0.205 3.916 4.120 0.002 0.000 0.247 119 V C -0.779 175.359 176.094 0.074 0.000 1.051 119 V CA 2.122 64.460 62.300 0.062 0.000 1.018 119 V CB -1.754 30.091 31.823 0.037 0.000 0.641 119 V HN 0.358 nan 8.190 nan 0.000 0.445 120 P HA -0.194 nan 4.420 nan 0.000 0.218 120 P C 1.736 179.106 177.300 0.116 0.000 1.149 120 P CA 1.553 64.697 63.100 0.073 0.000 0.817 120 P CB -0.152 31.578 31.700 0.051 0.000 0.785 121 F N 1.007 120.962 119.950 0.008 0.000 2.113 121 F HA -0.138 4.390 4.527 0.002 0.000 0.297 121 F C 2.144 177.950 175.800 0.011 0.000 1.103 121 F CA 1.255 59.265 58.000 0.016 0.000 1.248 121 F CB -0.627 38.343 39.000 -0.050 0.000 0.999 121 F HN -0.304 nan 8.300 nan 0.000 0.475 122 I N 0.686 121.298 120.570 0.071 0.000 2.286 122 I HA -0.257 3.914 4.170 0.002 0.000 0.248 122 I C 2.683 178.750 176.117 -0.084 0.000 1.115 122 I CA 1.449 62.730 61.300 -0.031 0.000 1.392 122 I CB -2.060 35.981 38.000 0.069 0.000 1.065 122 I HN 0.255 nan 8.210 nan 0.000 0.418 123 A N 0.028 122.833 122.820 -0.024 0.000 1.898 123 A HA -0.264 4.058 4.320 0.002 0.000 0.216 123 A C 2.343 179.914 177.584 -0.022 0.000 1.181 123 A CA 1.272 53.301 52.037 -0.013 0.000 0.620 123 A CB -0.994 18.019 19.000 0.021 0.000 0.819 123 A HN 0.446 nan 8.150 nan 0.000 0.442 124 Y N 0.371 120.560 120.300 -0.185 0.000 2.114 124 Y HA -0.163 4.388 4.550 0.002 0.000 0.284 124 Y C 2.007 177.741 175.900 -0.276 0.000 1.143 124 Y CA 1.724 59.696 58.100 -0.213 0.000 1.135 124 Y CB -0.595 37.720 38.460 -0.242 0.000 0.980 124 Y HN 0.247 nan 8.280 nan 0.000 0.499 125 L N 0.788 121.659 121.223 -0.587 0.000 2.012 125 L HA -0.214 4.127 4.340 0.002 0.000 0.210 125 L C 2.368 179.031 176.870 -0.345 0.000 1.073 125 L CA 2.512 56.977 54.840 -0.625 0.000 0.748 125 L CB -1.254 40.391 42.059 -0.689 0.000 0.891 125 L HN 0.390 nan 8.230 nan 0.000 0.431 126 Q N -0.326 119.341 119.800 -0.223 0.000 2.124 126 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 126 Q C 2.403 178.340 176.000 -0.105 0.000 0.977 126 Q CA 1.864 57.597 55.803 -0.117 0.000 0.850 126 Q CB -0.254 28.446 28.738 -0.063 0.000 0.901 126 Q HN 0.433 nan 8.270 nan 0.000 0.429 127 R N -1.056 119.366 120.500 -0.130 0.000 2.092 127 R HA -0.008 4.333 4.340 0.002 0.000 0.231 127 R C 2.254 178.477 176.300 -0.130 0.000 1.119 127 R CA 1.512 57.555 56.100 -0.094 0.000 0.970 127 R CB -0.822 29.445 30.300 -0.055 0.000 0.864 127 R HN 0.415 nan 8.270 nan 0.000 0.440 128 C N -0.238 118.907 119.300 -0.259 0.000 2.429 128 C HA -0.019 4.442 4.460 0.002 0.000 0.277 128 C C 2.448 177.373 174.990 -0.108 0.000 1.262 128 C CA 0.542 59.422 59.018 -0.229 0.000 1.733 128 C CB -0.848 26.669 27.740 -0.371 0.000 2.010 128 C HN 0.493 nan 8.230 nan 0.000 0.483 129 I N 1.034 121.545 120.570 -0.097 0.000 2.361 129 I HA -0.185 3.987 4.170 0.002 0.000 0.251 129 I C 2.005 178.178 176.117 0.094 0.000 1.133 129 I CA 1.411 62.707 61.300 -0.006 0.000 1.413 129 I CB -0.524 37.452 38.000 -0.040 0.000 1.073 129 I HN 0.364 nan 8.210 nan 0.000 0.424 130 D N 1.115 121.540 120.400 0.041 0.000 2.178 130 D HA -0.144 4.497 4.640 0.002 0.000 0.201 130 D C 2.248 178.563 176.300 0.026 0.000 0.980 130 D CA 1.393 55.423 54.000 0.050 0.000 0.842 130 D CB -0.066 40.741 40.800 0.012 0.000 0.948 130 D HN 0.358 nan 8.370 nan 0.000 0.472 131 A N 0.651 123.475 122.820 0.008 0.000 1.902 131 A HA -0.130 4.191 4.320 0.002 0.000 0.217 131 A C 2.521 180.116 177.584 0.020 0.000 1.181 131 A CA 1.089 53.127 52.037 0.001 0.000 0.623 131 A CB -0.672 18.324 19.000 -0.007 0.000 0.818 131 A HN 0.150 nan 8.150 nan 0.000 0.443 132 V N 0.021 119.973 119.914 0.064 0.000 2.407 132 V HA -0.181 3.940 4.120 0.002 0.000 0.248 132 V C 2.788 178.913 176.094 0.052 0.000 1.055 132 V CA 1.837 64.203 62.300 0.109 0.000 1.049 132 V CB -1.488 30.452 31.823 0.195 0.000 0.662 132 V HN 0.611 nan 8.190 nan 0.000 0.455 133 G N 0.021 108.836 108.800 0.025 0.000 2.422 133 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 133 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 133 G C 1.583 176.355 174.900 -0.212 0.000 1.146 133 G CA 1.165 46.084 45.100 -0.302 0.000 0.769 133 G HN 0.474 nan 8.290 nan 0.000 0.547 134 L N 1.241 122.405 121.223 -0.098 0.000 2.093 134 L HA 0.232 4.573 4.340 0.002 0.000 0.208 134 L C 3.008 179.836 176.870 -0.071 0.000 1.085 134 L CA 2.022 56.812 54.840 -0.083 0.000 0.755 134 L CB -0.674 41.351 42.059 -0.057 0.000 0.904 134 L HN 0.216 nan 8.230 nan 0.000 0.435 135 A N -0.777 122.017 122.820 -0.044 0.000 1.883 135 A HA -0.312 4.009 4.320 0.002 0.000 0.217 135 A C 2.340 179.906 177.584 -0.030 0.000 1.186 135 A CA 1.946 53.974 52.037 -0.015 0.000 0.624 135 A CB -0.863 18.146 19.000 0.015 0.000 0.822 135 A HN 0.671 nan 8.150 nan 0.000 0.444 136 Q N -0.643 119.106 119.800 -0.086 0.000 2.061 136 Q HA -0.315 4.026 4.340 0.002 0.000 0.204 136 Q C 2.314 178.257 176.000 -0.094 0.000 0.984 136 Q CA 2.179 57.914 55.803 -0.114 0.000 0.846 136 Q CB -0.238 28.334 28.738 -0.277 0.000 0.902 136 Q HN 0.828 nan 8.270 nan 0.000 0.421 137 Q N -0.372 119.355 119.800 -0.122 0.000 2.061 137 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 137 Q C 2.027 178.008 176.000 -0.031 0.000 0.984 137 Q CA 1.882 57.633 55.803 -0.086 0.000 0.846 137 Q CB 0.011 28.687 28.738 -0.103 0.000 0.902 137 Q HN 0.359 nan 8.270 nan 0.000 0.421 138 V N 1.015 120.917 119.914 -0.020 0.000 2.427 138 V HA -0.253 3.869 4.120 0.002 0.000 0.248 138 V C 2.267 178.459 176.094 0.163 0.000 1.051 138 V CA 1.510 63.841 62.300 0.051 0.000 1.048 138 V CB -0.411 31.424 31.823 0.020 0.000 0.666 138 V HN 0.415 nan 8.190 nan 0.000 0.456 139 I N 0.394 121.018 120.570 0.090 0.000 2.315 139 I HA -0.185 3.986 4.170 0.002 0.000 0.248 139 I C 2.266 178.426 176.117 0.071 0.000 1.117 139 I CA 1.213 62.562 61.300 0.083 0.000 1.404 139 I CB -0.445 37.589 38.000 0.057 0.000 1.071 139 I HN 0.377 nan 8.210 nan 0.000 0.419 140 N N 0.761 119.491 118.700 0.050 0.000 2.171 140 N HA -0.191 4.550 4.740 0.002 0.000 0.184 140 N C 1.723 177.272 175.510 0.066 0.000 1.021 140 N CA 1.059 54.133 53.050 0.040 0.000 0.854 140 N CB -0.279 38.214 38.487 0.010 0.000 0.994 140 N HN 0.368 nan 8.380 nan 0.000 0.426 141 E N 0.181 120.443 120.200 0.104 0.000 2.401 141 E HA -0.087 4.264 4.350 0.002 0.000 0.199 141 E C 1.582 178.325 176.600 0.240 0.000 1.023 141 E CA 0.146 56.646 56.400 0.166 0.000 0.859 141 E CB 0.014 29.813 29.700 0.165 0.000 0.780 141 E HN 0.099 nan 8.360 nan 0.000 0.523 142 L N 0.669 121.996 121.223 0.173 0.000 2.217 142 L HA -0.109 4.232 4.340 0.002 0.000 0.211 142 L C 1.444 178.300 176.870 -0.024 0.000 1.107 142 L CA 1.388 56.236 54.840 0.013 0.000 0.783 142 L CB -0.045 42.008 42.059 -0.009 0.000 0.919 142 L HN 0.048 nan 8.230 nan 0.000 0.442 143 D N 0.258 120.666 120.400 0.013 0.000 2.104 143 D HA -0.206 4.435 4.640 0.002 0.000 0.194 143 D C 2.003 178.301 176.300 -0.004 0.000 0.994 143 D CA 1.595 55.596 54.000 0.001 0.000 0.830 143 D CB -0.331 40.476 40.800 0.012 0.000 0.959 143 D HN 0.595 nan 8.370 nan 0.000 0.452 144 D N 0.597 121.007 120.400 0.017 0.000 2.133 144 D HA -0.168 4.473 4.640 0.002 0.000 0.195 144 D C 2.047 178.344 176.300 -0.005 0.000 0.997 144 D CA 1.148 55.159 54.000 0.018 0.000 0.840 144 D CB -0.660 40.170 40.800 0.050 0.000 0.947 144 D HN 0.091 nan 8.370 nan 0.000 0.452 145 L N -0.745 120.457 121.223 -0.036 0.000 2.291 145 L HA 0.162 4.503 4.340 0.002 0.000 0.214 145 L C 1.350 178.162 176.870 -0.096 0.000 1.120 145 L CA 0.691 55.471 54.840 -0.100 0.000 0.799 145 L CB -0.089 41.802 42.059 -0.280 0.000 0.925 145 L HN 0.217 nan 8.230 nan 0.000 0.446 146 L N -0.198 120.979 121.223 -0.076 0.000 2.801 146 L HA 0.052 4.393 4.340 0.002 0.000 0.250 146 L C 0.809 177.655 176.870 -0.041 0.000 1.222 146 L CA 0.819 55.623 54.840 -0.060 0.000 1.054 146 L CB -1.002 41.028 42.059 -0.048 0.000 1.330 146 L HN 0.267 nan 8.230 nan 0.000 0.426 147 E N -1.515 118.662 120.200 -0.038 0.000 2.743 147 E HA 0.360 4.711 4.350 0.002 0.000 0.222 147 E C 0.481 177.065 176.600 -0.026 0.000 0.959 147 E CA 0.064 56.447 56.400 -0.029 0.000 1.198 147 E CB 0.684 30.372 29.700 -0.021 0.000 1.100 147 E HN 0.296 nan 8.360 nan 0.000 0.518 152 G N 1.093 109.892 108.800 -0.001 0.000 2.598 152 G HA2 -0.003 3.958 3.960 0.002 0.000 0.215 152 G HA3 -0.003 3.958 3.960 0.002 0.000 0.215 152 G C 1.618 176.528 174.900 0.017 0.000 1.131 152 G CA 1.231 46.335 45.100 0.007 0.000 0.785 152 G HN 0.487 nan 8.290 nan 0.000 0.539 153 R N -0.167 120.343 120.500 0.017 0.000 2.170 153 R HA 0.013 4.354 4.340 0.002 0.000 0.242 153 R C 2.959 179.299 176.300 0.066 0.000 1.145 153 R CA 1.750 57.874 56.100 0.039 0.000 0.984 153 R CB -1.233 29.087 30.300 0.032 0.000 0.869 153 R HN 0.774 nan 8.270 nan 0.000 0.455 154 E N 0.173 120.389 120.200 0.027 0.000 2.118 154 E HA -0.149 4.202 4.350 0.002 0.000 0.195 154 E C 2.145 178.808 176.600 0.104 0.000 0.992 154 E CA 1.753 58.169 56.400 0.027 0.000 0.804 154 E CB -0.825 28.860 29.700 -0.025 0.000 0.741 154 E HN 0.390 nan 8.360 nan 0.000 0.458 155 V N 1.441 121.398 119.914 0.072 0.000 2.427 155 V HA -0.134 3.987 4.120 0.002 0.000 0.248 155 V C 2.776 178.921 176.094 0.085 0.000 1.051 155 V CA 2.365 64.707 62.300 0.071 0.000 1.048 155 V CB -0.966 30.881 31.823 0.041 0.000 0.666 155 V HN 0.789 nan 8.190 nan 0.000 0.456 156 D N -0.961 119.492 120.400 0.088 0.000 2.117 156 D HA -0.267 4.374 4.640 0.002 0.000 0.198 156 D C 1.966 178.322 176.300 0.094 0.000 0.982 156 D CA 1.386 55.429 54.000 0.072 0.000 0.828 156 D CB -0.512 40.325 40.800 0.061 0.000 0.967 156 D HN 0.410 nan 8.370 nan 0.000 0.464 157 F N 0.891 120.838 119.950 -0.005 0.000 2.069 157 F HA -0.136 4.392 4.527 0.002 0.000 0.298 157 F C 2.564 178.361 175.800 -0.005 0.000 1.113 157 F CA 1.816 59.813 58.000 -0.005 0.000 1.214 157 F CB -0.225 38.772 39.000 -0.005 0.000 0.978 157 F HN 0.102 nan 8.300 nan 0.000 0.474 158 V N 0.391 120.461 119.914 0.261 0.000 2.358 158 V HA -0.289 3.832 4.120 0.002 0.000 0.246 158 V C 2.717 178.822 176.094 0.018 0.000 1.047 158 V CA 1.746 64.130 62.300 0.141 0.000 1.035 158 V CB -1.485 30.424 31.823 0.144 0.000 0.658 158 V HN 0.496 nan 8.190 nan 0.000 0.452 159 A N -0.215 122.616 122.820 0.019 0.000 1.940 159 A HA -0.199 4.122 4.320 0.002 0.000 0.219 159 A C 1.669 179.226 177.584 -0.045 0.000 1.176 159 A CA 1.531 53.563 52.037 -0.007 0.000 0.631 159 A CB -0.318 18.684 19.000 0.003 0.000 0.814 159 A HN 0.571 nan 8.150 nan 0.000 0.446 163 N N 1.906 120.581 118.700 -0.041 0.000 2.120 163 N HA -0.146 4.595 4.740 0.002 0.000 0.188 163 N C 1.460 176.946 175.510 -0.039 0.000 1.024 163 N CA 1.762 54.791 53.050 -0.036 0.000 0.852 163 N CB -0.060 38.404 38.487 -0.038 0.000 1.003 163 N HN 0.471 nan 8.380 nan 0.000 0.424 164 E N 0.383 120.550 120.200 -0.054 0.000 2.106 164 E HA -0.082 4.269 4.350 0.002 0.000 0.192 164 E C 2.377 178.954 176.600 -0.039 0.000 0.984 164 E CA 1.206 57.574 56.400 -0.052 0.000 0.806 164 E CB -0.219 29.436 29.700 -0.075 0.000 0.750 164 E HN 0.340 nan 8.360 nan 0.000 0.458 165 L N 1.046 122.247 121.223 -0.036 0.000 2.093 165 L HA -0.146 4.195 4.340 0.002 0.000 0.208 165 L C 2.041 178.904 176.870 -0.012 0.000 1.085 165 L CA 2.308 57.135 54.840 -0.022 0.000 0.755 165 L CB -1.102 40.947 42.059 -0.016 0.000 0.904 165 L HN 0.007 nan 8.230 nan 0.000 0.435 166 D N -0.138 120.254 120.400 -0.013 0.000 2.123 166 D HA -0.148 4.493 4.640 0.002 0.000 0.196 166 D C 2.332 178.629 176.300 -0.005 0.000 0.992 166 D CA 1.820 55.816 54.000 -0.006 0.000 0.833 166 D CB -0.236 40.559 40.800 -0.008 0.000 0.954 166 D HN 0.423 nan 8.370 nan 0.000 0.455 167 I N 0.802 121.366 120.570 -0.010 0.000 2.179 167 I HA -0.190 3.981 4.170 0.002 0.000 0.242 167 I C 2.607 178.723 176.117 -0.003 0.000 1.088 167 I CA 0.549 61.844 61.300 -0.008 0.000 1.357 167 I CB -0.780 37.211 38.000 -0.014 0.000 1.051 167 I HN 0.145 nan 8.210 nan 0.000 0.409 168 I N 0.011 120.578 120.570 -0.006 0.000 2.252 168 I HA -0.206 3.965 4.170 0.002 0.000 0.245 168 I C 2.759 178.881 176.117 0.009 0.000 1.102 168 I CA 1.530 62.829 61.300 -0.002 0.000 1.385 168 I CB -0.618 37.377 38.000 -0.009 0.000 1.064 168 I HN 0.246 nan 8.210 nan 0.000 0.414 169 E N 0.471 120.677 120.200 0.010 0.000 2.110 169 E HA -0.249 4.102 4.350 0.002 0.000 0.193 169 E C 2.407 179.023 176.600 0.026 0.000 0.988 169 E CA 1.292 57.704 56.400 0.021 0.000 0.804 169 E CB -0.890 28.820 29.700 0.017 0.000 0.745 169 E HN 0.812 nan 8.360 nan 0.000 0.458 170 E N 1.401 121.611 120.200 0.017 0.000 2.051 170 E HA -0.264 4.088 4.350 0.002 0.000 0.192 170 E C 1.871 178.485 176.600 0.024 0.000 0.991 170 E CA 1.610 58.020 56.400 0.016 0.000 0.799 170 E CB -0.816 28.889 29.700 0.009 0.000 0.748 170 E HN 0.396 nan 8.360 nan 0.000 0.449 171 D N 0.137 120.552 120.400 0.025 0.000 2.097 171 D HA -0.142 4.499 4.640 0.002 0.000 0.195 171 D C 2.473 178.810 176.300 0.062 0.000 0.989 171 D CA 2.761 56.781 54.000 0.033 0.000 0.827 171 D CB -0.440 40.375 40.800 0.025 0.000 0.966 171 D HN 0.620 nan 8.370 nan 0.000 0.456 172 T N -1.228 113.372 114.554 0.077 0.000 2.821 172 T HA -0.123 4.228 4.350 0.002 0.000 0.267 172 T C 1.775 176.572 174.700 0.162 0.000 1.046 172 T CA 1.609 63.803 62.100 0.157 0.000 1.139 172 T CB -0.654 68.286 68.868 0.120 0.000 0.871 172 T HN -0.057 nan 8.240 nan 0.000 0.454 173 D N 1.434 121.886 120.400 0.087 0.000 2.117 173 D HA 0.007 4.648 4.640 0.002 0.000 0.197 173 D C 2.608 178.920 176.300 0.019 0.000 0.987 173 D CA 1.303 55.333 54.000 0.050 0.000 0.829 173 D CB -1.193 39.626 40.800 0.031 0.000 0.961 173 D HN 0.917 nan 8.370 nan 0.000 0.460 174 D N 0.244 120.656 120.400 0.021 0.000 2.097 174 D HA -0.041 4.600 4.640 0.002 0.000 0.195 174 D C 2.192 178.485 176.300 -0.010 0.000 0.989 174 D CA 1.005 55.007 54.000 0.005 0.000 0.827 174 D CB -0.708 40.098 40.800 0.011 0.000 0.966 174 D HN 0.291 nan 8.370 nan 0.000 0.456 175 L N -0.589 120.641 121.223 0.011 0.000 2.131 175 L HA -0.144 4.197 4.340 0.002 0.000 0.210 175 L C 2.974 179.732 176.870 -0.186 0.000 1.092 175 L CA 1.442 56.273 54.840 -0.016 0.000 0.759 175 L CB -0.272 41.851 42.059 0.108 0.000 0.903 175 L HN 0.361 nan 8.230 nan 0.000 0.435 176 Q N -0.030 119.621 119.800 -0.248 0.000 2.119 176 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 176 Q C 2.444 178.313 176.000 -0.218 0.000 0.972 176 Q CA 1.563 57.094 55.803 -0.452 0.000 0.847 176 Q CB 0.165 28.744 28.738 -0.264 0.000 0.903 176 Q HN 0.369 nan 8.270 nan 0.000 0.433 177 I N -0.044 120.459 120.570 -0.112 0.000 2.202 177 I HA -0.246 3.925 4.170 0.002 0.000 0.242 177 I C 2.571 178.658 176.117 -0.050 0.000 1.091 177 I CA 1.429 62.691 61.300 -0.064 0.000 1.368 177 I CB -1.368 36.609 38.000 -0.040 0.000 1.058 177 I HN 0.372 nan 8.210 nan 0.000 0.410 178 Q N -0.394 119.376 119.800 -0.050 0.000 2.096 178 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 178 Q C 2.298 178.280 176.000 -0.031 0.000 0.982 178 Q CA 1.740 57.526 55.803 -0.027 0.000 0.850 178 Q CB -1.061 27.664 28.738 -0.021 0.000 0.901 178 Q HN 0.687 nan 8.270 nan 0.000 0.422 179 L N 0.518 121.695 121.223 -0.077 0.000 2.046 179 L HA -0.085 4.256 4.340 0.002 0.000 0.208 179 L C 2.384 179.226 176.870 -0.046 0.000 1.077 179 L CA 1.884 56.679 54.840 -0.076 0.000 0.747 179 L CB -0.381 41.573 42.059 -0.175 0.000 0.896 179 L HN 0.163 nan 8.230 nan 0.000 0.432 180 R N -1.220 119.264 120.500 -0.027 0.000 2.115 180 R HA -0.109 4.232 4.340 0.002 0.000 0.226 180 R C 2.384 178.760 176.300 0.125 0.000 1.100 180 R CA 1.035 57.185 56.100 0.083 0.000 0.980 180 R CB -0.308 30.067 30.300 0.125 0.000 0.875 180 R HN 0.351 nan 8.270 nan 0.000 0.445 181 R N 1.249 121.794 120.500 0.075 0.000 2.081 181 R HA -0.158 4.183 4.340 0.002 0.000 0.235 181 R C 2.033 178.417 176.300 0.140 0.000 1.131 181 R CA 1.621 57.792 56.100 0.118 0.000 0.960 181 R CB 0.039 30.376 30.300 0.062 0.000 0.856 181 R HN 0.303 nan 8.270 nan 0.000 0.436 182 Q N 0.103 119.944 119.800 0.068 0.000 2.079 182 Q HA -0.165 4.176 4.340 0.002 0.000 0.200 182 Q C 2.118 178.137 176.000 0.031 0.000 0.974 182 Q CA 1.157 56.984 55.803 0.040 0.000 0.840 182 Q CB -0.115 28.630 28.738 0.012 0.000 0.898 182 Q HN 0.229 nan 8.270 nan 0.000 0.430 183 L N 0.188 121.419 121.223 0.013 0.000 2.046 183 L HA -0.138 4.203 4.340 0.002 0.000 0.208 183 L C 2.013 178.931 176.870 0.080 0.000 1.077 183 L CA 1.549 56.359 54.840 -0.050 0.000 0.747 183 L CB -0.696 41.198 42.059 -0.276 0.000 0.896 183 L HN 0.134 nan 8.230 nan 0.000 0.432 184 F N 0.708 120.689 119.950 0.050 0.000 2.120 184 F HA -0.228 4.300 4.527 0.002 0.000 0.300 184 F C 2.293 178.117 175.800 0.039 0.000 1.095 184 F CA 1.506 59.562 58.000 0.093 0.000 1.249 184 F CB -0.763 38.294 39.000 0.093 0.000 0.995 184 F HN 0.172 nan 8.300 nan 0.000 0.480 185 A N -0.171 122.635 122.820 -0.024 0.000 2.015 185 A HA -0.065 4.256 4.320 0.002 0.000 0.219 185 A C 2.142 179.661 177.584 -0.109 0.000 1.163 185 A CA 1.507 53.474 52.037 -0.117 0.000 0.646 185 A CB -0.906 18.077 19.000 -0.028 0.000 0.806 185 A HN 0.481 nan 8.150 nan 0.000 0.448 186 L N -1.057 120.126 121.223 -0.067 0.000 2.585 186 L HA 0.052 4.393 4.340 0.002 0.000 0.226 186 L C 1.934 178.771 176.870 -0.055 0.000 1.113 186 L CA 0.111 54.917 54.840 -0.057 0.000 0.876 186 L CB -0.231 41.802 42.059 -0.043 0.000 1.072 186 L HN 0.420 nan 8.230 nan 0.000 0.468 187 E N 0.594 120.757 120.200 -0.062 0.000 2.130 187 E HA -0.237 4.114 4.350 0.002 0.000 0.196 187 E C 2.176 178.754 176.600 -0.036 0.000 0.998 187 E CA 1.750 58.135 56.400 -0.026 0.000 0.806 187 E CB -0.055 29.651 29.700 0.010 0.000 0.738 187 E HN 0.517 nan 8.360 nan 0.000 0.459 188 S N 0.970 116.629 115.700 -0.069 0.000 2.474 188 S HA -0.154 4.317 4.470 0.002 0.000 0.235 188 S C 1.618 176.198 174.600 -0.034 0.000 0.997 188 S CA 1.188 59.356 58.200 -0.053 0.000 0.949 188 S CB -0.273 62.883 63.200 -0.073 0.000 0.766 188 S HN 0.454 nan 8.310 nan 0.000 0.517 189 E N 0.341 120.522 120.200 -0.032 0.000 2.498 189 E HA 0.352 4.703 4.350 0.002 0.000 0.203 189 E C 0.103 176.696 176.600 -0.012 0.000 1.013 189 E CA -0.363 56.024 56.400 -0.021 0.000 0.927 189 E CB 0.000 29.686 29.700 -0.024 0.000 1.012 189 E HN 0.460 nan 8.360 nan 0.000 0.482 190 L N 0.880 122.098 121.223 -0.008 0.000 2.301 190 L HA 0.362 4.703 4.340 0.002 0.000 0.264 190 L C 0.083 176.962 176.870 0.015 0.000 1.016 190 L CA -1.347 53.495 54.840 0.003 0.000 0.821 190 L CB 1.566 43.624 42.059 -0.001 0.000 1.346 190 L HN 0.058 nan 8.230 nan 0.000 0.429 191 N N 2.147 120.861 118.700 0.024 0.000 2.497 191 N HA 0.088 4.829 4.740 0.002 0.000 0.268 191 N C -1.861 173.679 175.510 0.050 0.000 1.171 191 N CA -1.179 51.892 53.050 0.035 0.000 0.948 191 N CB 1.705 40.216 38.487 0.040 0.000 1.069 191 N HN 0.336 nan 8.380 nan 0.000 0.460 192 P HA -0.130 nan 4.420 nan 0.000 0.218 192 P C 1.454 178.802 177.300 0.080 0.000 1.148 192 P CA 0.869 64.005 63.100 0.060 0.000 0.822 192 P CB 0.300 32.028 31.700 0.047 0.000 0.784 193 V N 0.989 120.965 119.914 0.103 0.000 2.358 193 V HA -0.194 3.927 4.120 0.002 0.000 0.246 193 V C 2.172 178.417 176.094 0.251 0.000 1.047 193 V CA 2.165 64.570 62.300 0.175 0.000 1.035 193 V CB -1.328 30.617 31.823 0.204 0.000 0.658 193 V HN 0.059 nan 8.190 nan 0.000 0.452 194 D N 0.075 120.579 120.400 0.174 0.000 2.144 194 D HA -0.064 4.577 4.640 0.002 0.000 0.199 194 D C 1.226 177.598 176.300 0.120 0.000 0.984 194 D CA 0.664 54.761 54.000 0.161 0.000 0.834 194 D CB -0.390 40.463 40.800 0.087 0.000 0.955 194 D HN 0.289 nan 8.370 nan 0.000 0.465 198 L N -0.484 120.768 121.223 0.050 0.000 2.046 198 L HA -0.211 4.130 4.340 0.002 0.000 0.208 198 L C 2.095 178.881 176.870 -0.140 0.000 1.077 198 L CA 1.837 56.630 54.840 -0.079 0.000 0.747 198 L CB -0.571 41.374 42.059 -0.190 0.000 0.896 198 L HN 0.196 nan 8.230 nan 0.000 0.432 199 Y N -0.005 120.244 120.300 -0.084 0.000 2.224 199 Y HA -0.223 4.328 4.550 0.002 0.000 0.289 199 Y C 2.662 178.432 175.900 -0.217 0.000 1.146 199 Y CA 1.098 59.126 58.100 -0.119 0.000 1.182 199 Y CB -0.274 38.110 38.460 -0.128 0.000 0.983 199 Y HN -0.005 nan 8.280 nan 0.000 0.524 200 K N -0.358 119.909 120.400 -0.222 0.000 2.057 200 K HA -0.121 4.200 4.320 0.002 0.000 0.207 200 K C 2.018 178.159 176.600 -0.765 0.000 1.049 200 K CA 1.709 57.592 56.287 -0.674 0.000 0.931 200 K CB -0.723 31.202 32.500 -0.957 0.000 0.714 200 K HN 0.285 nan 8.250 nan 0.000 0.440 201 T N 1.962 116.344 114.554 -0.288 0.000 2.746 201 T HA -0.082 4.269 4.350 0.002 0.000 0.267 201 T C 2.039 176.925 174.700 0.310 0.000 1.039 201 T CA 1.136 63.343 62.100 0.179 0.000 1.142 201 T CB -0.154 68.888 68.868 0.290 0.000 0.866 201 T HN 0.148 nan 8.240 nan 0.000 0.444 202 I N 0.872 121.580 120.570 0.229 0.000 2.226 202 I HA -0.177 3.994 4.170 0.002 0.000 0.245 202 I C 2.753 179.045 176.117 0.292 0.000 1.100 202 I CA 1.428 62.923 61.300 0.324 0.000 1.374 202 I CB -0.364 37.725 38.000 0.148 0.000 1.057 202 I HN 0.356 nan 8.210 nan 0.000 0.413 203 E N 0.689 120.961 120.200 0.119 0.000 2.051 203 E HA -0.239 4.112 4.350 0.002 0.000 0.192 203 E C 2.204 178.937 176.600 0.220 0.000 0.991 203 E CA 1.446 57.904 56.400 0.096 0.000 0.799 203 E CB -0.100 29.563 29.700 -0.062 0.000 0.748 203 E HN 0.420 nan 8.360 nan 0.000 0.449 204 W N 0.554 121.966 121.300 0.187 0.000 2.358 204 W HA -0.132 4.529 4.660 0.002 0.000 0.303 204 W C 2.275 178.875 176.519 0.136 0.000 1.208 204 W CA 0.455 57.895 57.345 0.159 0.000 1.274 204 W CB -1.074 28.496 29.460 0.184 0.000 1.138 204 W HN 0.068 nan 8.180 nan 0.000 0.515 205 V N 0.774 120.922 119.914 0.390 0.000 2.343 205 V HA -0.221 3.900 4.120 0.002 0.000 0.247 205 V C 2.575 178.687 176.094 0.031 0.000 1.051 205 V CA 2.240 64.633 62.300 0.155 0.000 1.036 205 V CB -1.514 30.325 31.823 0.028 0.000 0.654 205 V HN 0.245 nan 8.190 nan 0.000 0.451 206 G N -0.010 108.882 108.800 0.153 0.000 2.442 206 G HA2 -0.180 3.781 3.960 0.002 0.000 0.219 206 G HA3 -0.180 3.781 3.960 0.002 0.000 0.219 206 G C 1.622 176.584 174.900 0.104 0.000 1.141 206 G CA 0.904 46.088 45.100 0.139 0.000 0.763 206 G HN 0.599 nan 8.290 nan 0.000 0.554 207 G N 0.816 109.708 108.800 0.153 0.000 2.462 207 G HA2 -0.152 3.809 3.960 0.002 0.000 0.220 207 G HA3 -0.152 3.809 3.960 0.002 0.000 0.220 207 G C 1.761 176.713 174.900 0.088 0.000 1.121 207 G CA 0.702 45.883 45.100 0.136 0.000 0.758 207 G HN 0.447 nan 8.290 nan 0.000 0.559 208 L N 0.459 121.721 121.223 0.066 0.000 2.042 208 L HA -0.108 4.233 4.340 0.002 0.000 0.210 208 L C 3.385 180.267 176.870 0.020 0.000 1.076 208 L CA 1.208 56.067 54.840 0.032 0.000 0.749 208 L CB -0.383 41.676 42.059 0.000 0.000 0.893 208 L HN 0.311 nan 8.230 nan 0.000 0.432 209 A N -0.431 122.390 122.820 0.002 0.000 1.930 209 A HA -0.194 4.128 4.320 0.002 0.000 0.217 209 A C 1.915 179.515 177.584 0.027 0.000 1.175 209 A CA 1.665 53.704 52.037 0.003 0.000 0.627 209 A CB -0.433 18.558 19.000 -0.016 0.000 0.815 209 A HN 0.361 nan 8.150 nan 0.000 0.443 210 D N 0.288 120.713 120.400 0.042 0.000 2.117 210 D HA -0.129 4.512 4.640 0.002 0.000 0.197 210 D C 1.921 178.248 176.300 0.045 0.000 0.987 210 D CA 1.099 55.128 54.000 0.048 0.000 0.829 210 D CB -0.325 40.512 40.800 0.061 0.000 0.961 210 D HN 0.463 nan 8.370 nan 0.000 0.460 211 L N 0.697 121.948 121.223 0.047 0.000 2.093 211 L HA -0.098 4.243 4.340 0.002 0.000 0.208 211 L C 2.577 179.473 176.870 0.043 0.000 1.085 211 L CA 0.964 55.832 54.840 0.046 0.000 0.755 211 L CB -0.382 41.706 42.059 0.049 0.000 0.904 211 L HN -0.036 nan 8.230 nan 0.000 0.435 212 A N -0.155 122.688 122.820 0.040 0.000 1.933 212 A HA -0.261 4.060 4.320 0.002 0.000 0.218 212 A C 2.272 179.875 177.584 0.032 0.000 1.175 212 A CA 1.850 53.909 52.037 0.037 0.000 0.628 212 A CB -0.492 18.527 19.000 0.032 0.000 0.814 212 A HN 0.493 nan 8.150 nan 0.000 0.444 213 E N -0.179 120.039 120.200 0.029 0.000 2.110 213 E HA -0.204 4.147 4.350 0.002 0.000 0.193 213 E C 2.146 178.765 176.600 0.032 0.000 0.988 213 E CA 1.007 57.423 56.400 0.027 0.000 0.804 213 E CB -0.098 29.618 29.700 0.026 0.000 0.745 213 E HN 0.618 nan 8.360 nan 0.000 0.458 214 R N -0.040 120.481 120.500 0.035 0.000 2.115 214 R HA -0.085 4.256 4.340 0.002 0.000 0.230 214 R C 2.411 178.734 176.300 0.038 0.000 1.111 214 R CA 1.069 57.191 56.100 0.035 0.000 0.976 214 R CB -0.119 30.203 30.300 0.036 0.000 0.870 214 R HN 0.105 nan 8.270 nan 0.000 0.445 215 V N 0.236 120.175 119.914 0.042 0.000 2.261 215 V HA -0.193 3.928 4.120 0.002 0.000 0.246 215 V C 2.404 178.528 176.094 0.050 0.000 1.047 215 V CA 2.221 64.549 62.300 0.047 0.000 1.015 215 V CB -0.968 30.886 31.823 0.051 0.000 0.642 215 V HN 0.536 nan 8.190 nan 0.000 0.446 216 G N -0.924 107.905 108.800 0.048 0.000 2.432 216 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 216 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 216 G C 1.829 176.765 174.900 0.061 0.000 1.135 216 G CA 1.190 46.325 45.100 0.058 0.000 0.767 216 G HN 0.510 nan 8.290 nan 0.000 0.550 217 S N 0.121 115.848 115.700 0.046 0.000 2.368 217 S HA -0.067 4.404 4.470 0.002 0.000 0.224 217 S C 2.359 176.982 174.600 0.039 0.000 1.029 217 S CA 1.251 59.475 58.200 0.041 0.000 0.988 217 S CB -0.142 63.077 63.200 0.032 0.000 0.838 217 S HN 0.371 nan 8.310 nan 0.000 0.462 218 R N 1.680 122.202 120.500 0.037 0.000 2.081 218 R HA 0.034 4.375 4.340 0.002 0.000 0.235 218 R C 2.045 178.364 176.300 0.032 0.000 1.131 218 R CA 1.271 57.389 56.100 0.030 0.000 0.960 218 R CB -1.298 29.018 30.300 0.027 0.000 0.856 218 R HN 0.280 nan 8.270 nan 0.000 0.436 219 L N 0.502 121.754 121.223 0.048 0.000 2.083 219 L HA -0.069 4.272 4.340 0.002 0.000 0.209 219 L C 2.601 179.499 176.870 0.048 0.000 1.083 219 L CA 2.199 57.071 54.840 0.053 0.000 0.752 219 L CB -1.039 41.085 42.059 0.108 0.000 0.899 219 L HN 0.580 nan 8.230 nan 0.000 0.433 220 E N -0.595 119.646 120.200 0.068 0.000 2.106 220 E HA -0.136 4.215 4.350 0.002 0.000 0.192 220 E C 1.177 177.797 176.600 0.032 0.000 0.984 220 E CA 0.415 56.853 56.400 0.064 0.000 0.806 220 E CB 0.042 29.783 29.700 0.068 0.000 0.750 220 E HN 0.547 nan 8.360 nan 0.000 0.458 224 A N 0.540 123.355 122.820 -0.010 0.000 2.167 224 A HA 0.020 4.341 4.320 0.002 0.000 0.214 224 A C 1.942 179.523 177.584 -0.005 0.000 1.151 224 A CA 0.784 52.820 52.037 -0.002 0.000 0.735 224 A CB -0.356 18.648 19.000 0.006 0.000 0.802 224 A HN 0.357 nan 8.150 nan 0.000 0.467 225 R N -1.304 119.191 120.500 -0.009 0.000 2.313 225 R HA 0.388 4.729 4.340 0.002 0.000 0.199 225 R C 0.575 176.869 176.300 -0.010 0.000 0.958 225 R CA 0.717 56.813 56.100 -0.008 0.000 1.047 225 R CB -0.696 29.600 30.300 -0.007 0.000 0.955 225 R HN 0.751 nan 8.270 nan 0.000 0.481 226 V N 0.000 119.905 119.914 -0.016 0.000 2.409 226 V HA 0.000 4.121 4.120 0.002 0.000 0.244 226 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 226 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556