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 3o94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKALISIDY TEDFVADSGK LTAGAPAQAI SDAISKVTRL AFERGDYIFF DATA SEQUENCE TIDAHEENDC FHPESKLFPP HNLIGTSGRN LYGDLGIFYQ EHGSDSRVFW DATA SEQUENCE MDKRHYSAFS GTDLDIRLRE RRVSTVILTG VLTDISVLHT AIDAYNLGYD DATA SEQUENCE IEIVKPAVAS IWPENHQFAL GHFKNTLGAK LVDENLNEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 T N 3.192 117.779 114.554 0.054 0.000 2.769 2 T HA 0.506 4.858 4.350 0.002 0.000 0.293 2 T C -0.013 174.764 174.700 0.128 0.000 0.931 2 T CA 0.017 62.145 62.100 0.048 0.000 1.139 2 T CB -0.397 68.495 68.868 0.040 0.000 0.881 2 T HN 0.586 nan 8.240 nan 0.000 0.532 3 K N 1.412 121.870 120.400 0.096 0.000 2.267 3 K HA 0.786 5.108 4.320 0.002 0.000 0.236 3 K C -0.379 176.353 176.600 0.220 0.000 1.030 3 K CA -1.010 55.360 56.287 0.139 0.000 0.930 3 K CB 1.279 33.825 32.500 0.076 0.000 1.182 3 K HN 0.586 nan 8.250 nan 0.000 0.474 4 A N 1.414 124.358 122.820 0.207 0.000 2.343 4 A HA 0.444 4.765 4.320 0.002 0.000 0.308 4 A C -1.302 176.366 177.584 0.140 0.000 1.092 4 A CA -0.674 51.532 52.037 0.281 0.000 0.751 4 A CB 0.580 19.770 19.000 0.317 0.000 1.203 4 A HN 0.663 nan 8.150 nan 0.000 0.452 5 L N 4.151 125.455 121.223 0.136 0.000 2.276 5 L HA 0.523 4.864 4.340 0.002 0.000 0.286 5 L C -0.935 175.936 176.870 0.001 0.000 1.061 5 L CA -0.623 54.228 54.840 0.019 0.000 0.807 5 L CB 0.518 42.556 42.059 -0.036 0.000 1.177 5 L HN 0.535 nan 8.230 nan 0.000 0.429 6 I N 4.089 124.614 120.570 -0.076 0.000 2.321 6 I HA 0.229 4.400 4.170 0.002 0.000 0.291 6 I C 0.157 176.172 176.117 -0.170 0.000 0.998 6 I CA -0.155 61.073 61.300 -0.120 0.000 1.227 6 I CB 1.146 39.041 38.000 -0.175 0.000 1.368 6 I HN 0.517 nan 8.210 nan 0.000 0.466 7 S N 7.672 123.229 115.700 -0.238 0.000 2.461 7 S HA 0.600 5.071 4.470 0.002 0.000 0.322 7 S C -0.379 174.167 174.600 -0.090 0.000 1.063 7 S CA -0.513 57.560 58.200 -0.212 0.000 1.120 7 S CB -0.076 62.862 63.200 -0.437 0.000 0.968 7 S HN 0.405 nan 8.310 nan 0.000 0.467 8 I N 4.366 124.901 120.570 -0.058 0.000 2.307 8 I HA 0.301 4.473 4.170 0.002 0.000 0.289 8 I C -0.094 175.999 176.117 -0.041 0.000 1.021 8 I CA -0.436 60.826 61.300 -0.063 0.000 1.224 8 I CB 1.039 38.995 38.000 -0.074 0.000 1.376 8 I HN 0.551 nan 8.210 nan 0.000 0.470 9 D N 3.614 123.981 120.400 -0.055 0.000 2.911 9 D HA -0.292 4.350 4.640 0.002 0.000 0.227 9 D C -0.110 176.223 176.300 0.055 0.000 1.164 9 D CA 1.085 55.035 54.000 -0.084 0.000 0.782 9 D CB -1.219 39.297 40.800 -0.473 0.000 1.094 9 D HN 0.512 nan 8.370 nan 0.000 0.425 10 Y N 1.247 121.571 120.300 0.041 0.000 2.724 10 Y HA 0.245 4.797 4.550 0.004 0.000 0.354 10 Y C 0.930 176.953 175.900 0.204 0.000 1.270 10 Y CA 0.256 58.421 58.100 0.109 0.000 1.902 10 Y CB -0.264 38.265 38.460 0.115 0.000 1.981 10 Y HN 0.022 nan 8.280 nan 0.000 0.428 11 T N -2.329 112.295 114.554 0.118 0.000 2.940 11 T HA 0.273 4.624 4.350 0.002 0.000 0.288 11 T C 1.027 175.772 174.700 0.075 0.000 1.045 11 T CA -0.864 61.332 62.100 0.159 0.000 1.018 11 T CB 1.470 70.484 68.868 0.242 0.000 1.151 11 T HN 0.236 nan 8.240 nan 0.000 0.529 12 E N 0.710 120.974 120.200 0.107 0.000 2.097 12 E HA -0.181 4.170 4.350 0.002 0.000 0.196 12 E C 1.492 178.077 176.600 -0.024 0.000 1.000 12 E CA 1.554 58.006 56.400 0.086 0.000 0.804 12 E CB -0.330 29.422 29.700 0.087 0.000 0.740 12 E HN 0.648 nan 8.360 nan 0.000 0.454 13 D N -0.712 119.639 120.400 -0.081 0.000 2.263 13 D HA -0.101 4.541 4.640 0.002 0.000 0.208 13 D C 1.366 177.422 176.300 -0.407 0.000 0.971 13 D CA 0.646 54.497 54.000 -0.248 0.000 0.867 13 D CB -0.131 40.478 40.800 -0.318 0.000 0.929 13 D HN 0.165 nan 8.370 nan 0.000 0.492 14 F N -0.987 118.895 119.950 -0.113 0.000 2.717 14 F HA 0.084 4.613 4.527 0.003 0.000 0.295 14 F C 1.980 177.613 175.800 -0.278 0.000 1.117 14 F CA 0.061 57.953 58.000 -0.181 0.000 1.361 14 F CB 0.460 39.368 39.000 -0.153 0.000 1.112 14 F HN -0.179 nan 8.300 nan 0.000 0.594 15 V N -1.378 118.401 119.914 -0.224 0.000 2.996 15 V HA 0.392 4.513 4.120 0.002 0.000 0.235 15 V C 1.233 177.053 176.094 -0.455 0.000 1.205 15 V CA 0.178 62.169 62.300 -0.516 0.000 1.225 15 V CB -0.832 30.318 31.823 -1.121 0.000 0.995 15 V HN 0.023 nan 8.190 nan 0.000 0.484 16 A N 0.859 123.524 122.820 -0.257 0.000 2.466 16 A HA 0.100 4.421 4.320 0.002 0.000 0.238 16 A C 1.194 178.748 177.584 -0.051 0.000 1.074 16 A CA 0.280 52.301 52.037 -0.027 0.000 0.774 16 A CB -0.147 18.930 19.000 0.128 0.000 1.015 16 A HN 0.407 nan 8.150 nan 0.000 0.498 17 D N 0.751 121.148 120.400 -0.005 0.000 2.158 17 D HA -0.139 4.503 4.640 0.002 0.000 0.197 17 D C 2.066 178.352 176.300 -0.024 0.000 0.995 17 D CA 2.232 56.220 54.000 -0.019 0.000 0.846 17 D CB -0.122 40.680 40.800 0.003 0.000 0.941 17 D HN 0.643 nan 8.370 nan 0.000 0.456 18 S N -0.519 115.175 115.700 -0.010 0.000 2.605 18 S HA 0.235 4.706 4.470 0.002 0.000 0.217 18 S C 1.147 175.728 174.600 -0.032 0.000 0.958 18 S CA -0.231 57.959 58.200 -0.015 0.000 0.919 18 S CB 0.054 63.253 63.200 -0.002 0.000 0.780 18 S HN 0.147 nan 8.310 nan 0.000 0.507 19 G N 1.418 110.187 108.800 -0.052 0.000 2.380 19 G HA2 0.211 4.173 3.960 0.002 0.000 0.242 19 G HA3 0.211 4.173 3.960 0.002 0.000 0.242 19 G C 0.472 175.308 174.900 -0.106 0.000 1.298 19 G CA -0.617 44.430 45.100 -0.089 0.000 0.878 19 G HN 0.395 nan 8.290 nan 0.000 0.542 20 K N 1.038 121.369 120.400 -0.116 0.000 2.147 20 K HA 0.028 4.350 4.320 0.002 0.000 0.205 20 K C 1.215 177.741 176.600 -0.122 0.000 1.049 20 K CA 0.760 56.994 56.287 -0.089 0.000 0.936 20 K CB 0.076 32.545 32.500 -0.052 0.000 0.722 20 K HN 0.340 nan 8.250 nan 0.000 0.446 21 L N 1.525 122.598 121.223 -0.249 0.000 3.059 21 L HA 0.120 4.461 4.340 0.002 0.000 0.298 21 L C -0.369 176.364 176.870 -0.229 0.000 1.304 21 L CA -0.211 54.462 54.840 -0.279 0.000 0.855 21 L CB 1.266 43.006 42.059 -0.532 0.000 1.266 21 L HN -0.045 nan 8.230 nan 0.000 0.572 22 T N -0.466 113.987 114.554 -0.168 0.000 2.916 22 T HA 0.236 4.588 4.350 0.002 0.000 0.303 22 T C 1.214 175.834 174.700 -0.135 0.000 1.025 22 T CA 0.564 62.583 62.100 -0.135 0.000 1.142 22 T CB 1.479 70.270 68.868 -0.128 0.000 0.947 22 T HN 0.481 nan 8.240 nan 0.000 0.544 23 A N 3.856 126.600 122.820 -0.128 0.000 2.218 23 A HA 0.536 4.857 4.320 0.002 0.000 0.209 23 A C 1.592 179.069 177.584 -0.178 0.000 1.168 23 A CA 0.818 52.743 52.037 -0.187 0.000 0.804 23 A CB -1.178 17.723 19.000 -0.164 0.000 0.834 23 A HN 1.707 nan 8.150 nan 0.000 0.482 24 G N -0.705 108.001 108.800 -0.157 0.000 2.550 24 G HA2 -0.067 3.894 3.960 0.002 0.000 0.277 24 G HA3 -0.067 3.894 3.960 0.002 0.000 0.277 24 G C 1.379 176.203 174.900 -0.125 0.000 1.190 24 G CA 1.080 46.100 45.100 -0.134 0.000 0.971 24 G HN 1.411 nan 8.290 nan 0.000 0.559 25 A N 0.561 123.325 122.820 -0.093 0.000 1.883 25 A HA 0.126 4.447 4.320 0.002 0.000 0.217 25 A C 0.774 178.318 177.584 -0.068 0.000 1.186 25 A CA 3.311 55.307 52.037 -0.067 0.000 0.624 25 A CB -1.510 17.462 19.000 -0.047 0.000 0.822 25 A HN 0.561 nan 8.150 nan 0.000 0.444 26 P HA -0.086 nan 4.420 nan 0.000 0.217 26 P C 1.642 178.901 177.300 -0.069 0.000 1.150 26 P CA 1.808 64.853 63.100 -0.091 0.000 0.832 26 P CB -0.098 31.525 31.700 -0.129 0.000 0.787 27 A N -0.360 122.413 122.820 -0.078 0.000 1.929 27 A HA -0.213 4.108 4.320 0.002 0.000 0.216 27 A C 2.222 179.802 177.584 -0.006 0.000 1.176 27 A CA 1.388 53.407 52.037 -0.030 0.000 0.628 27 A CB -1.225 17.706 19.000 -0.116 0.000 0.816 27 A HN 0.169 nan 8.150 nan 0.000 0.444 28 Q N -0.580 119.158 119.800 -0.104 0.000 2.167 28 Q HA -0.019 4.323 4.340 0.002 0.000 0.202 28 Q C 2.233 178.277 176.000 0.073 0.000 0.970 28 Q CA 1.152 56.914 55.803 -0.068 0.000 0.855 28 Q CB -0.352 28.346 28.738 -0.067 0.000 0.911 28 Q HN 0.678 nan 8.270 nan 0.000 0.438 29 A N 1.224 124.066 122.820 0.037 0.000 2.067 29 A HA -0.113 4.208 4.320 0.002 0.000 0.219 29 A C 1.948 179.562 177.584 0.051 0.000 1.158 29 A CA 0.976 53.036 52.037 0.039 0.000 0.661 29 A CB -0.668 18.334 19.000 0.003 0.000 0.801 29 A HN 0.566 nan 8.150 nan 0.000 0.452 30 I N -4.181 116.428 120.570 0.066 0.000 3.793 30 I HA 0.164 4.335 4.170 0.002 0.000 0.315 30 I C 1.799 177.926 176.117 0.016 0.000 1.275 30 I CA 0.797 62.112 61.300 0.025 0.000 1.214 30 I CB 0.007 37.998 38.000 -0.016 0.000 1.018 30 I HN 0.086 nan 8.210 nan 0.000 0.439 31 S N 2.073 117.869 115.700 0.159 0.000 2.365 31 S HA -0.281 4.191 4.470 0.002 0.000 0.225 31 S C 1.981 176.646 174.600 0.109 0.000 1.039 31 S CA 2.501 60.847 58.200 0.243 0.000 1.033 31 S CB -0.784 62.687 63.200 0.452 0.000 0.887 31 S HN 0.755 nan 8.310 nan 0.000 0.447 32 D N 0.335 120.786 120.400 0.084 0.000 2.097 32 D HA 0.138 4.780 4.640 0.002 0.000 0.197 32 D C 2.191 178.496 176.300 0.010 0.000 0.984 32 D CA 1.683 55.713 54.000 0.050 0.000 0.826 32 D CB -1.069 39.760 40.800 0.048 0.000 0.973 32 D HN 0.645 nan 8.370 nan 0.000 0.460 33 A N -0.115 122.700 122.820 -0.010 0.000 1.898 33 A HA 0.140 4.461 4.320 0.002 0.000 0.216 33 A C 2.354 179.893 177.584 -0.075 0.000 1.181 33 A CA 1.369 53.386 52.037 -0.033 0.000 0.620 33 A CB -0.459 18.525 19.000 -0.027 0.000 0.819 33 A HN 0.560 nan 8.150 nan 0.000 0.442 34 I N 0.488 120.979 120.570 -0.131 0.000 2.315 34 I HA -0.235 3.936 4.170 0.002 0.000 0.248 34 I C 2.708 178.732 176.117 -0.155 0.000 1.117 34 I CA 1.795 62.971 61.300 -0.207 0.000 1.404 34 I CB -0.014 37.717 38.000 -0.449 0.000 1.071 34 I HN 0.491 nan 8.210 nan 0.000 0.419 35 S N 0.141 115.788 115.700 -0.088 0.000 2.387 35 S HA -0.231 4.240 4.470 0.002 0.000 0.226 35 S C 2.087 176.644 174.600 -0.072 0.000 1.026 35 S CA 1.074 59.247 58.200 -0.045 0.000 0.972 35 S CB -0.437 62.789 63.200 0.044 0.000 0.814 35 S HN 0.426 nan 8.310 nan 0.000 0.477 36 K N 0.781 121.153 120.400 -0.046 0.000 2.026 36 K HA 0.005 4.327 4.320 0.002 0.000 0.208 36 K C 2.128 178.689 176.600 -0.064 0.000 1.048 36 K CA 1.382 57.648 56.287 -0.036 0.000 0.929 36 K CB -0.471 32.020 32.500 -0.015 0.000 0.713 36 K HN 0.261 nan 8.250 nan 0.000 0.439 37 V N 0.949 120.814 119.914 -0.082 0.000 2.515 37 V HA -0.184 3.937 4.120 0.002 0.000 0.250 37 V C 1.680 177.698 176.094 -0.128 0.000 1.058 37 V CA 2.291 64.539 62.300 -0.086 0.000 1.064 37 V CB -0.261 31.514 31.823 -0.079 0.000 0.675 37 V HN 0.500 nan 8.190 nan 0.000 0.461 38 T N -0.158 114.274 114.554 -0.203 0.000 2.777 38 T HA -0.133 4.218 4.350 0.002 0.000 0.266 38 T C 1.980 176.429 174.700 -0.418 0.000 1.040 38 T CA 1.455 63.353 62.100 -0.337 0.000 1.141 38 T CB -0.227 68.367 68.868 -0.458 0.000 0.868 38 T HN 0.458 nan 8.240 nan 0.000 0.444 39 R N 0.277 120.560 120.500 -0.361 0.000 2.096 39 R HA 0.020 4.361 4.340 0.002 0.000 0.235 39 R C 2.375 178.683 176.300 0.014 0.000 1.127 39 R CA 0.877 56.886 56.100 -0.152 0.000 0.968 39 R CB -0.530 29.764 30.300 -0.009 0.000 0.861 39 R HN 0.232 nan 8.270 nan 0.000 0.440 40 L N 0.734 121.942 121.223 -0.026 0.000 2.027 40 L HA -0.086 4.255 4.340 0.002 0.000 0.206 40 L C 2.289 179.156 176.870 -0.005 0.000 1.074 40 L CA 1.979 56.815 54.840 -0.006 0.000 0.745 40 L CB -0.657 41.390 42.059 -0.021 0.000 0.898 40 L HN 0.113 nan 8.230 nan 0.000 0.433 41 A N -0.927 121.881 122.820 -0.019 0.000 1.908 41 A HA -0.295 4.027 4.320 0.002 0.000 0.218 41 A C 2.294 179.896 177.584 0.030 0.000 1.181 41 A CA 2.039 54.071 52.037 -0.008 0.000 0.627 41 A CB -1.267 17.721 19.000 -0.019 0.000 0.818 41 A HN 0.559 nan 8.150 nan 0.000 0.445 42 F N 1.151 121.059 119.950 -0.070 0.000 2.171 42 F HA -0.063 4.465 4.527 0.002 0.000 0.300 42 F C 2.651 178.427 175.800 -0.040 0.000 1.090 42 F CA 2.223 60.215 58.000 -0.014 0.000 1.293 42 F CB -0.628 38.444 39.000 0.120 0.000 1.013 42 F HN 0.365 nan 8.300 nan 0.000 0.486 43 E N 0.775 120.956 120.200 -0.030 0.000 2.153 43 E HA -0.179 4.172 4.350 0.002 0.000 0.194 43 E C 2.140 178.647 176.600 -0.154 0.000 0.988 43 E CA 1.498 57.832 56.400 -0.110 0.000 0.811 43 E CB -0.941 28.759 29.700 -0.000 0.000 0.746 43 E HN 0.587 nan 8.360 nan 0.000 0.466 44 R N -1.394 119.034 120.500 -0.120 0.000 2.313 44 R HA 0.227 4.568 4.340 0.002 0.000 0.199 44 R C 1.494 177.700 176.300 -0.158 0.000 0.958 44 R CA 0.471 56.505 56.100 -0.110 0.000 1.047 44 R CB 0.290 30.549 30.300 -0.068 0.000 0.955 44 R HN 0.544 nan 8.270 nan 0.000 0.481 45 G N 1.266 109.917 108.800 -0.250 0.000 2.157 45 G HA2 -0.213 3.749 3.960 0.002 0.000 0.239 45 G HA3 -0.213 3.749 3.960 0.002 0.000 0.239 45 G C -0.339 174.361 174.900 -0.333 0.000 0.982 45 G CA -0.080 44.835 45.100 -0.307 0.000 0.650 45 G HN 0.273 nan 8.290 nan 0.000 0.527 46 D N -0.230 120.037 120.400 -0.223 0.000 2.368 46 D HA 0.424 5.066 4.640 0.002 0.000 0.240 46 D C 0.744 176.950 176.300 -0.156 0.000 1.169 46 D CA 0.155 54.053 54.000 -0.169 0.000 0.906 46 D CB 0.285 41.074 40.800 -0.018 0.000 1.187 46 D HN 0.306 nan 8.370 nan 0.000 0.435 47 Y N 0.186 120.583 120.300 0.162 0.000 2.304 47 Y HA 0.252 4.803 4.550 0.003 0.000 0.327 47 Y C 0.516 176.524 175.900 0.180 0.000 1.209 47 Y CA -0.510 57.712 58.100 0.205 0.000 1.299 47 Y CB 0.772 39.411 38.460 0.299 0.000 1.249 47 Y HN 0.018 nan 8.280 nan 0.000 0.519 48 I N 3.857 124.583 120.570 0.260 0.000 2.418 48 I HA 0.236 4.408 4.170 0.002 0.000 0.287 48 I C -1.163 174.929 176.117 -0.042 0.000 1.008 48 I CA -1.166 60.203 61.300 0.115 0.000 1.104 48 I CB 0.787 38.884 38.000 0.161 0.000 1.264 48 I HN 0.465 nan 8.210 nan 0.000 0.438 49 F N 5.794 125.732 119.950 -0.020 0.000 2.403 49 F HA 0.443 4.971 4.527 0.002 0.000 0.355 49 F C -0.084 175.582 175.800 -0.224 0.000 1.119 49 F CA -0.533 57.461 58.000 -0.010 0.000 1.007 49 F CB 1.118 40.048 39.000 -0.117 0.000 1.194 49 F HN 0.185 nan 8.300 nan 0.000 0.443 50 F N 1.837 121.857 119.950 0.115 0.000 2.413 50 F HA 0.301 4.829 4.527 0.003 0.000 0.359 50 F C 0.756 176.349 175.800 -0.345 0.000 1.122 50 F CA -0.649 57.263 58.000 -0.148 0.000 1.160 50 F CB 0.799 39.638 39.000 -0.268 0.000 1.146 50 F HN 0.326 nan 8.300 nan 0.000 0.514 51 T N 3.235 117.687 114.554 -0.170 0.000 2.874 51 T HA 0.651 5.002 4.350 0.002 0.000 0.321 51 T C -0.577 173.972 174.700 -0.252 0.000 1.075 51 T CA -0.722 61.242 62.100 -0.226 0.000 0.966 51 T CB 0.280 69.036 68.868 -0.186 0.000 1.001 51 T HN 0.217 nan 8.240 nan 0.000 0.476 52 I N 2.228 122.582 120.570 -0.359 0.000 2.436 52 I HA 0.361 4.533 4.170 0.002 0.000 0.289 52 I C -0.058 175.984 176.117 -0.126 0.000 1.010 52 I CA -0.973 60.159 61.300 -0.280 0.000 1.098 52 I CB 1.530 39.195 38.000 -0.558 0.000 1.266 52 I HN 0.594 nan 8.210 nan 0.000 0.434 53 D N 5.036 125.422 120.400 -0.022 0.000 2.586 53 D HA 0.199 4.840 4.640 0.002 0.000 0.234 53 D C 0.213 176.428 176.300 -0.141 0.000 1.132 53 D CA 0.737 54.683 54.000 -0.089 0.000 0.860 53 D CB 0.758 41.646 40.800 0.146 0.000 1.159 53 D HN 0.663 nan 8.370 nan 0.000 0.490 54 A N 4.736 127.384 122.820 -0.288 0.000 2.763 54 A HA 0.289 4.610 4.320 0.002 0.000 0.325 54 A C -0.660 176.809 177.584 -0.192 0.000 1.209 54 A CA -0.720 51.235 52.037 -0.135 0.000 0.764 54 A CB 0.412 19.412 19.000 -0.001 0.000 1.120 54 A HN 0.503 nan 8.150 nan 0.000 0.463 55 H N 0.706 119.779 119.070 0.005 0.000 2.544 55 H HA 0.551 5.109 4.556 0.002 0.000 0.342 55 H C -0.431 174.891 175.328 -0.011 0.000 1.185 55 H CA -0.231 55.798 56.048 -0.031 0.000 1.264 55 H CB 1.433 31.078 29.762 -0.195 0.000 1.607 55 H HN 0.677 nan 8.280 nan 0.000 0.550 56 E N 0.765 121.062 120.200 0.161 0.000 2.266 56 E HA 0.201 4.552 4.350 0.002 0.000 0.268 56 E C -0.608 176.028 176.600 0.061 0.000 0.879 56 E CA -0.712 55.744 56.400 0.093 0.000 0.762 56 E CB 2.589 32.345 29.700 0.093 0.000 1.199 56 E HN 0.467 nan 8.360 nan 0.000 0.422 57 E N 0.855 121.077 120.200 0.037 0.000 2.383 57 E HA 0.141 4.493 4.350 0.002 0.000 0.264 57 E C 0.382 177.000 176.600 0.029 0.000 1.050 57 E CA 1.051 57.463 56.400 0.020 0.000 0.896 57 E CB 0.247 29.955 29.700 0.014 0.000 0.982 57 E HN 0.786 nan 8.360 nan 0.000 0.424 58 N N 2.986 121.698 118.700 0.020 0.000 2.747 58 N HA -0.184 4.557 4.740 0.002 0.000 0.249 58 N C -0.307 175.228 175.510 0.043 0.000 1.107 58 N CA 0.974 54.036 53.050 0.021 0.000 0.707 58 N CB -2.010 36.488 38.487 0.019 0.000 1.054 58 N HN 0.519 nan 8.380 nan 0.000 0.555 59 D N 0.079 120.517 120.400 0.063 0.000 2.563 59 D HA 0.318 4.959 4.640 0.002 0.000 0.222 59 D C 1.771 178.133 176.300 0.103 0.000 1.145 59 D CA -0.055 54.018 54.000 0.121 0.000 1.001 59 D CB -0.472 40.432 40.800 0.173 0.000 1.049 59 D HN 0.798 nan 8.370 nan 0.000 0.515 60 C N 0.865 120.174 119.300 0.015 0.000 2.437 60 C HA 0.047 4.508 4.460 0.002 0.000 0.283 60 C C 2.117 177.020 174.990 -0.145 0.000 1.424 60 C CA -0.314 58.641 59.018 -0.105 0.000 1.782 60 C CB -1.711 25.892 27.740 -0.229 0.000 1.833 60 C HN 0.404 nan 8.230 nan 0.000 0.532 61 F N -0.062 119.938 119.950 0.084 0.000 2.710 61 F HA 0.210 4.738 4.527 0.002 0.000 0.298 61 F C 1.462 177.337 175.800 0.126 0.000 1.137 61 F CA 0.342 58.391 58.000 0.082 0.000 1.444 61 F CB -0.644 38.388 39.000 0.053 0.000 1.111 61 F HN 0.402 nan 8.300 nan 0.000 0.580 62 H N 2.343 121.529 119.070 0.192 0.000 2.652 62 H HA 0.125 4.682 4.556 0.002 0.000 0.298 62 H C -1.460 173.934 175.328 0.109 0.000 1.076 62 H CA -2.200 53.942 56.048 0.158 0.000 1.360 62 H CB 1.300 31.144 29.762 0.137 0.000 1.421 62 H HN -0.179 nan 8.280 nan 0.000 0.464 63 P HA -0.207 nan 4.420 nan 0.000 0.219 63 P C 1.101 178.497 177.300 0.161 0.000 1.146 63 P CA 1.047 64.285 63.100 0.230 0.000 0.808 63 P CB 0.312 32.136 31.700 0.207 0.000 0.779 64 E N 0.125 120.403 120.200 0.130 0.000 2.268 64 E HA -0.099 4.253 4.350 0.002 0.000 0.195 64 E C 1.763 178.331 176.600 -0.053 0.000 0.995 64 E CA 0.671 57.056 56.400 -0.024 0.000 0.836 64 E CB -0.109 29.390 29.700 -0.334 0.000 0.763 64 E HN 0.140 nan 8.360 nan 0.000 0.491 65 S N 0.156 115.788 115.700 -0.113 0.000 2.400 65 S HA -0.185 4.287 4.470 0.002 0.000 0.232 65 S C 2.127 176.717 174.600 -0.015 0.000 1.025 65 S CA 1.708 59.870 58.200 -0.065 0.000 0.993 65 S CB -0.223 62.959 63.200 -0.029 0.000 0.808 65 S HN 0.411 nan 8.310 nan 0.000 0.478 66 K N 0.185 120.578 120.400 -0.012 0.000 2.426 66 K HA 0.331 4.652 4.320 0.002 0.000 0.193 66 K C 1.516 178.070 176.600 -0.077 0.000 1.028 66 K CA 0.380 56.649 56.287 -0.030 0.000 1.047 66 K CB -0.390 32.097 32.500 -0.021 0.000 0.821 66 K HN 0.195 nan 8.250 nan 0.000 0.513 67 L N -1.396 119.763 121.223 -0.107 0.000 2.425 67 L HA 0.488 4.830 4.340 0.002 0.000 0.215 67 L C -0.268 176.217 176.870 -0.640 0.000 1.065 67 L CA 0.618 55.243 54.840 -0.358 0.000 0.842 67 L CB 0.025 41.878 42.059 -0.344 0.000 1.033 67 L HN 0.347 nan 8.230 nan 0.000 0.474 68 F N -0.442 119.542 119.950 0.058 0.000 2.599 68 F HA 0.540 5.068 4.527 0.002 0.000 0.311 68 F C -2.025 173.813 175.800 0.064 0.000 1.076 68 F CA -2.390 55.648 58.000 0.064 0.000 0.937 68 F CB 0.764 39.811 39.000 0.078 0.000 1.282 68 F HN -0.245 nan 8.300 nan 0.000 0.460 69 P HA 0.181 nan 4.420 nan 0.000 0.270 69 P C -2.736 174.691 177.300 0.212 0.000 1.223 69 P CA -1.241 61.954 63.100 0.158 0.000 0.785 69 P CB -0.138 31.625 31.700 0.106 0.000 0.923 70 P HA 0.004 nan 4.420 nan 0.000 0.262 70 P C -0.294 177.057 177.300 0.085 0.000 1.182 70 P CA 1.107 64.230 63.100 0.038 0.000 0.761 70 P CB -0.107 31.599 31.700 0.009 0.000 0.795 71 H N 0.699 119.748 119.070 -0.035 0.000 3.064 71 H HA 0.308 4.866 4.556 0.002 0.000 0.352 71 H C -0.434 174.913 175.328 0.031 0.000 1.260 71 H CA -0.951 55.042 56.048 -0.091 0.000 1.160 71 H CB 0.747 30.359 29.762 -0.251 0.000 1.879 71 H HN 0.422 nan 8.280 nan 0.000 0.544 72 N N 0.724 119.431 118.700 0.011 0.000 2.714 72 N HA -0.182 4.560 4.740 0.002 0.000 0.252 72 N C -0.545 174.991 175.510 0.042 0.000 1.014 72 N CA 0.438 53.522 53.050 0.056 0.000 0.735 72 N CB -0.680 37.911 38.487 0.173 0.000 0.924 72 N HN 0.401 nan 8.380 nan 0.000 0.540 73 L N 1.166 122.405 121.223 0.027 0.000 2.416 73 L HA 0.233 4.575 4.340 0.002 0.000 0.272 73 L C 1.212 178.108 176.870 0.044 0.000 1.161 73 L CA -0.212 54.650 54.840 0.035 0.000 0.845 73 L CB 0.497 42.568 42.059 0.021 0.000 1.119 73 L HN 0.121 nan 8.230 nan 0.000 0.464 74 I N 3.228 123.827 120.570 0.049 0.000 2.741 74 I HA -0.063 4.109 4.170 0.002 0.000 0.288 74 I C 1.352 177.488 176.117 0.032 0.000 1.192 74 I CA 1.144 62.474 61.300 0.049 0.000 1.426 74 I CB 0.165 38.195 38.000 0.049 0.000 1.367 74 I HN 0.971 nan 8.210 nan 0.000 0.563 75 G N 3.501 112.315 108.800 0.024 0.000 2.159 75 G HA2 -0.240 3.722 3.960 0.002 0.000 0.256 75 G HA3 -0.240 3.722 3.960 0.002 0.000 0.256 75 G C 0.222 175.126 174.900 0.005 0.000 0.977 75 G CA 0.261 45.365 45.100 0.006 0.000 0.652 75 G HN 0.850 nan 8.290 nan 0.000 0.531 76 T N -2.481 112.082 114.554 0.016 0.000 2.940 76 T HA 0.697 5.049 4.350 0.002 0.000 0.288 76 T C 1.634 176.344 174.700 0.017 0.000 1.033 76 T CA 0.750 62.858 62.100 0.013 0.000 1.033 76 T CB 1.639 70.516 68.868 0.014 0.000 1.079 76 T HN 1.096 nan 8.240 nan 0.000 0.496 77 S N 0.403 116.110 115.700 0.011 0.000 2.469 77 S HA 0.036 4.507 4.470 0.002 0.000 0.238 77 S C 2.230 176.849 174.600 0.030 0.000 0.998 77 S CA 0.779 58.989 58.200 0.015 0.000 0.957 77 S CB -1.209 61.996 63.200 0.008 0.000 0.764 77 S HN 1.082 nan 8.310 nan 0.000 0.514 78 G N 1.757 110.572 108.800 0.025 0.000 2.470 78 G HA2 -0.123 3.838 3.960 0.002 0.000 0.220 78 G HA3 -0.123 3.838 3.960 0.002 0.000 0.220 78 G C 1.649 176.586 174.900 0.062 0.000 1.121 78 G CA 0.195 45.307 45.100 0.020 0.000 0.766 78 G HN 0.571 nan 8.290 nan 0.000 0.553 79 R N 0.076 120.633 120.500 0.095 0.000 2.297 79 R HA 0.083 4.425 4.340 0.002 0.000 0.197 79 R C -0.152 176.280 176.300 0.220 0.000 0.943 79 R CA -0.324 55.882 56.100 0.178 0.000 1.038 79 R CB 0.024 30.444 30.300 0.200 0.000 0.957 79 R HN 0.188 nan 8.270 nan 0.000 0.484 80 N N 1.717 120.498 118.700 0.134 0.000 2.483 80 N HA 0.032 4.773 4.740 0.002 0.000 0.264 80 N C -0.123 175.484 175.510 0.162 0.000 1.197 80 N CA 0.315 53.435 53.050 0.117 0.000 0.927 80 N CB 0.642 39.164 38.487 0.058 0.000 1.065 80 N HN 0.033 nan 8.380 nan 0.000 0.461 81 L N 2.208 123.537 121.223 0.176 0.000 2.490 81 L HA 0.045 4.386 4.340 0.002 0.000 0.274 81 L C 0.406 177.404 176.870 0.214 0.000 1.201 81 L CA -0.091 54.877 54.840 0.214 0.000 0.869 81 L CB 0.041 42.209 42.059 0.181 0.000 1.123 81 L HN 0.475 nan 8.230 nan 0.000 0.484 82 Y N 2.868 123.240 120.300 0.119 0.000 2.304 82 Y HA 0.478 5.029 4.550 0.002 0.000 0.328 82 Y C 0.906 176.929 175.900 0.205 0.000 1.123 82 Y CA 0.835 58.975 58.100 0.067 0.000 1.218 82 Y CB 1.008 39.358 38.460 -0.184 0.000 1.207 82 Y HN 0.792 nan 8.280 nan 0.000 0.495 83 G N 4.800 113.374 108.800 -0.376 0.000 2.569 83 G HA2 -0.429 3.533 3.960 0.002 0.000 0.259 83 G HA3 -0.429 3.533 3.960 0.002 0.000 0.259 83 G C 0.430 175.351 174.900 0.034 0.000 1.263 83 G CA 0.447 45.433 45.100 -0.190 0.000 0.928 83 G HN 0.823 nan 8.290 nan 0.000 0.572 84 D N -0.688 119.769 120.400 0.094 0.000 2.263 84 D HA 0.013 4.655 4.640 0.002 0.000 0.208 84 D C 2.516 178.936 176.300 0.199 0.000 0.971 84 D CA 1.611 55.684 54.000 0.122 0.000 0.867 84 D CB -0.078 40.787 40.800 0.108 0.000 0.929 84 D HN 0.463 nan 8.370 nan 0.000 0.492 85 L N -0.110 121.257 121.223 0.239 0.000 2.079 85 L HA 0.036 4.377 4.340 0.002 0.000 0.210 85 L C 2.222 179.302 176.870 0.349 0.000 1.081 85 L CA 2.113 57.147 54.840 0.323 0.000 0.752 85 L CB -0.911 41.364 42.059 0.360 0.000 0.896 85 L HN 0.161 nan 8.230 nan 0.000 0.433 86 G N -0.420 108.527 108.800 0.245 0.000 2.408 86 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 86 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 86 G C 1.481 176.472 174.900 0.152 0.000 1.150 86 G CA 0.840 46.042 45.100 0.171 0.000 0.776 86 G HN 0.348 nan 8.290 nan 0.000 0.542 87 I N 0.408 121.060 120.570 0.137 0.000 2.252 87 I HA -0.060 4.111 4.170 0.002 0.000 0.245 87 I C 2.410 178.596 176.117 0.116 0.000 1.102 87 I CA 0.611 61.966 61.300 0.091 0.000 1.385 87 I CB -1.299 36.747 38.000 0.077 0.000 1.064 87 I HN 0.220 nan 8.210 nan 0.000 0.414 88 F N 1.365 121.370 119.950 0.091 0.000 2.095 88 F HA -0.327 4.202 4.527 0.004 0.000 0.298 88 F C 2.744 178.600 175.800 0.094 0.000 1.104 88 F CA 1.724 59.802 58.000 0.130 0.000 1.232 88 F CB -0.709 38.402 39.000 0.186 0.000 0.987 88 F HN 0.036 nan 8.300 nan 0.000 0.475 89 Y N 1.240 121.524 120.300 -0.026 0.000 2.242 89 Y HA -0.198 4.353 4.550 0.002 0.000 0.291 89 Y C 2.501 178.239 175.900 -0.270 0.000 1.137 89 Y CA 2.012 59.969 58.100 -0.238 0.000 1.181 89 Y CB -0.683 37.581 38.460 -0.327 0.000 0.989 89 Y HN 0.226 nan 8.280 nan 0.000 0.527 90 Q N -0.110 119.577 119.800 -0.188 0.000 2.135 90 Q HA -0.228 4.114 4.340 0.002 0.000 0.204 90 Q C 2.029 177.805 176.000 -0.374 0.000 0.981 90 Q CA 2.069 57.720 55.803 -0.252 0.000 0.856 90 Q CB -0.128 28.535 28.738 -0.125 0.000 0.902 90 Q HN 0.633 nan 8.270 nan 0.000 0.425 91 E N -0.640 119.301 120.200 -0.432 0.000 2.076 91 E HA -0.104 4.248 4.350 0.002 0.000 0.190 91 E C 1.241 177.317 176.600 -0.873 0.000 0.979 91 E CA 0.777 56.801 56.400 -0.627 0.000 0.807 91 E CB 0.214 29.506 29.700 -0.681 0.000 0.761 91 E HN 0.438 nan 8.360 nan 0.000 0.454 92 H N -1.575 117.070 119.070 -0.709 0.000 3.058 92 H HA 0.201 4.759 4.556 0.003 0.000 0.266 92 H C 1.715 176.641 175.328 -0.670 0.000 1.135 92 H CA 0.476 56.063 56.048 -0.767 0.000 1.174 92 H CB 0.877 29.837 29.762 -1.338 0.000 1.581 92 H HN 0.180 nan 8.280 nan 0.000 0.553 93 G N 0.599 108.963 108.800 -0.727 0.000 2.462 93 G HA2 -0.217 3.745 3.960 0.002 0.000 0.220 93 G HA3 -0.217 3.745 3.960 0.002 0.000 0.220 93 G C 1.476 176.117 174.900 -0.430 0.000 1.121 93 G CA 0.864 45.450 45.100 -0.856 0.000 0.758 93 G HN 0.223 nan 8.290 nan 0.000 0.559 94 S N -0.074 115.419 115.700 -0.344 0.000 2.558 94 S HA 0.066 4.538 4.470 0.002 0.000 0.217 94 S C 0.794 175.309 174.600 -0.143 0.000 0.975 94 S CA -0.390 57.682 58.200 -0.213 0.000 0.912 94 S CB 0.072 63.159 63.200 -0.188 0.000 0.776 94 S HN 0.500 nan 8.310 nan 0.000 0.526 95 D N 1.979 122.311 120.400 -0.114 0.000 2.414 95 D HA 0.023 4.664 4.640 0.002 0.000 0.242 95 D C 1.209 177.467 176.300 -0.069 0.000 1.129 95 D CA 0.201 54.198 54.000 -0.004 0.000 0.885 95 D CB 1.154 42.058 40.800 0.175 0.000 1.198 95 D HN 0.266 nan 8.370 nan 0.000 0.437 96 S N 3.835 119.512 115.700 -0.037 0.000 2.442 96 S HA -0.142 4.330 4.470 0.002 0.000 0.236 96 S C 1.467 175.989 174.600 -0.131 0.000 1.007 96 S CA 0.676 58.820 58.200 -0.092 0.000 0.965 96 S CB 0.014 63.221 63.200 0.012 0.000 0.773 96 S HN 0.534 nan 8.310 nan 0.000 0.504 97 R N 0.331 120.857 120.500 0.043 0.000 2.317 97 R HA 0.305 4.646 4.340 0.002 0.000 0.208 97 R C -0.610 175.776 176.300 0.143 0.000 0.914 97 R CA 0.040 56.295 56.100 0.258 0.000 1.060 97 R CB 0.387 30.835 30.300 0.246 0.000 1.015 97 R HN 0.293 nan 8.270 nan 0.000 0.498 98 V N 1.476 121.308 119.914 -0.137 0.000 2.459 98 V HA 0.388 4.509 4.120 0.002 0.000 0.295 98 V C -0.702 175.218 176.094 -0.290 0.000 1.029 98 V CA -0.586 61.699 62.300 -0.024 0.000 0.874 98 V CB 1.376 33.263 31.823 0.107 0.000 0.985 98 V HN -0.051 nan 8.190 nan 0.000 0.438 99 F N 2.766 122.767 119.950 0.084 0.000 2.563 99 F HA 0.539 5.067 4.527 0.002 0.000 0.316 99 F C -0.440 175.620 175.800 0.433 0.000 1.076 99 F CA -0.701 57.383 58.000 0.141 0.000 0.921 99 F CB 1.937 40.837 39.000 -0.166 0.000 1.209 99 F HN 0.519 nan 8.300 nan 0.000 0.462 100 W N 5.799 127.351 121.300 0.419 0.000 2.471 100 W HA 0.662 5.323 4.660 0.002 0.000 0.318 100 W C -1.944 174.722 176.519 0.244 0.000 1.034 100 W CA -1.162 56.359 57.345 0.293 0.000 1.224 100 W CB 1.702 31.257 29.460 0.157 0.000 1.335 100 W HN 0.439 nan 8.180 nan 0.000 0.452 101 M N 5.564 125.141 119.600 -0.039 0.000 2.197 101 M HA 0.137 4.619 4.480 0.002 0.000 0.301 101 M C -0.727 175.483 176.300 -0.150 0.000 0.987 101 M CA -0.534 54.776 55.300 0.016 0.000 0.921 101 M CB 1.920 34.534 32.600 0.023 0.000 1.569 101 M HN 0.205 nan 8.290 nan 0.000 0.431 102 D N 4.347 124.771 120.400 0.040 0.000 2.304 102 D HA 0.348 4.990 4.640 0.002 0.000 0.250 102 D C -0.429 175.852 176.300 -0.033 0.000 1.107 102 D CA 0.162 54.179 54.000 0.028 0.000 0.885 102 D CB 1.122 42.002 40.800 0.133 0.000 1.192 102 D HN 0.483 nan 8.370 nan 0.000 0.436 103 K N 0.169 120.526 120.400 -0.072 0.000 2.443 103 K HA 0.599 4.920 4.320 0.002 0.000 0.251 103 K C 0.040 176.581 176.600 -0.098 0.000 0.972 103 K CA -0.872 55.370 56.287 -0.075 0.000 0.833 103 K CB 2.485 34.947 32.500 -0.063 0.000 1.317 103 K HN 0.056 nan 8.250 nan 0.000 0.441 104 R N -0.035 120.419 120.500 -0.077 0.000 2.287 104 R HA 0.171 4.513 4.340 0.002 0.000 0.197 104 R C 0.320 176.769 176.300 0.249 0.000 0.900 104 R CA 0.035 56.147 56.100 0.020 0.000 1.052 104 R CB 0.316 30.584 30.300 -0.053 0.000 1.117 104 R HN 0.637 nan 8.270 nan 0.000 0.568 105 H N -1.430 117.685 119.070 0.075 0.000 2.497 105 H HA 0.100 4.657 4.556 0.002 0.000 0.348 105 H C 0.474 175.790 175.328 -0.020 0.000 1.335 105 H CA -0.885 55.159 56.048 -0.007 0.000 1.395 105 H CB 0.748 30.535 29.762 0.041 0.000 1.658 105 H HN -0.087 nan 8.280 nan 0.000 0.613 106 Y N -0.158 120.332 120.300 0.316 0.000 2.163 106 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 106 Y C 1.827 177.812 175.900 0.141 0.000 1.136 106 Y CA 0.684 58.854 58.100 0.117 0.000 1.147 106 Y CB -0.446 37.919 38.460 -0.157 0.000 0.987 106 Y HN 0.318 nan 8.280 nan 0.000 0.509 107 S N 0.572 116.520 115.700 0.413 0.000 2.549 107 S HA 0.292 4.764 4.470 0.002 0.000 0.283 107 S C 1.396 176.113 174.600 0.194 0.000 1.320 107 S CA -0.044 58.361 58.200 0.342 0.000 1.058 107 S CB 0.895 64.336 63.200 0.401 0.000 0.882 107 S HN 0.403 nan 8.310 nan 0.000 0.498 108 A N 4.576 127.440 122.820 0.075 0.000 2.121 108 A HA 0.101 4.422 4.320 0.002 0.000 0.218 108 A C 1.331 178.767 177.584 -0.247 0.000 1.154 108 A CA 0.998 52.946 52.037 -0.148 0.000 0.679 108 A CB -0.572 18.236 19.000 -0.321 0.000 0.795 108 A HN 0.863 nan 8.150 nan 0.000 0.458 109 F N -0.468 119.478 119.950 -0.006 0.000 2.530 109 F HA 0.161 4.689 4.527 0.002 0.000 0.292 109 F C 1.558 177.369 175.800 0.017 0.000 1.109 109 F CA 0.638 58.628 58.000 -0.017 0.000 1.450 109 F CB 0.034 39.032 39.000 -0.003 0.000 1.114 109 F HN 0.069 nan 8.300 nan 0.000 0.560 110 S N 0.132 115.974 115.700 0.236 0.000 2.443 110 S HA 0.384 4.856 4.470 0.002 0.000 0.284 110 S C 1.069 175.704 174.600 0.058 0.000 1.206 110 S CA 0.474 58.792 58.200 0.198 0.000 1.074 110 S CB -0.278 63.129 63.200 0.345 0.000 0.963 110 S HN 0.728 nan 8.310 nan 0.000 0.501 111 G N 3.642 112.462 108.800 0.034 0.000 2.155 111 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 111 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 111 G C 0.279 175.164 174.900 -0.025 0.000 0.983 111 G CA 0.728 45.810 45.100 -0.031 0.000 0.676 111 G HN 1.249 nan 8.290 nan 0.000 0.528 112 T N -3.006 111.545 114.554 -0.004 0.000 2.919 112 T HA 0.601 4.953 4.350 0.002 0.000 0.282 112 T C 0.512 175.206 174.700 -0.010 0.000 1.020 112 T CA 0.355 62.442 62.100 -0.021 0.000 0.994 112 T CB 1.937 70.766 68.868 -0.065 0.000 1.180 112 T HN 0.293 nan 8.240 nan 0.000 0.566 113 D N -0.064 120.321 120.400 -0.026 0.000 2.525 113 D HA 0.074 4.716 4.640 0.002 0.000 0.229 113 D C 1.461 177.702 176.300 -0.098 0.000 1.202 113 D CA -0.461 53.524 54.000 -0.026 0.000 0.828 113 D CB -0.059 40.742 40.800 0.002 0.000 1.008 113 D HN 0.302 nan 8.370 nan 0.000 0.493 114 L N 1.184 122.295 121.223 -0.188 0.000 1.989 114 L HA -0.150 4.191 4.340 0.002 0.000 0.211 114 L C 1.716 178.408 176.870 -0.295 0.000 1.071 114 L CA 2.039 56.620 54.840 -0.433 0.000 0.749 114 L CB -0.789 40.811 42.059 -0.764 0.000 0.890 114 L HN -0.020 nan 8.230 nan 0.000 0.431 115 D N -0.726 119.694 120.400 0.032 0.000 2.123 115 D HA -0.224 4.418 4.640 0.002 0.000 0.196 115 D C 2.196 178.537 176.300 0.069 0.000 0.992 115 D CA 1.779 55.901 54.000 0.203 0.000 0.833 115 D CB -0.166 40.806 40.800 0.286 0.000 0.954 115 D HN 0.498 nan 8.370 nan 0.000 0.455 116 I N 0.055 120.633 120.570 0.014 0.000 2.163 116 I HA -0.254 3.917 4.170 0.002 0.000 0.243 116 I C 2.501 178.593 176.117 -0.042 0.000 1.085 116 I CA 0.896 62.194 61.300 -0.003 0.000 1.347 116 I CB -0.186 37.815 38.000 0.001 0.000 1.044 116 I HN 0.015 nan 8.210 nan 0.000 0.408 117 R N 0.602 121.034 120.500 -0.113 0.000 2.096 117 R HA -0.083 4.258 4.340 0.002 0.000 0.235 117 R C 2.249 178.440 176.300 -0.182 0.000 1.127 117 R CA 1.271 57.272 56.100 -0.164 0.000 0.968 117 R CB -0.861 29.286 30.300 -0.255 0.000 0.861 117 R HN 0.404 nan 8.270 nan 0.000 0.440 118 L N 0.236 121.327 121.223 -0.221 0.000 2.056 118 L HA -0.113 4.228 4.340 0.002 0.000 0.207 118 L C 2.680 179.562 176.870 0.021 0.000 1.078 118 L CA 1.342 56.108 54.840 -0.124 0.000 0.749 118 L CB -0.377 41.618 42.059 -0.106 0.000 0.901 118 L HN 0.116 nan 8.230 nan 0.000 0.433 119 R N -0.007 120.522 120.500 0.048 0.000 2.115 119 R HA -0.135 4.206 4.340 0.002 0.000 0.230 119 R C 2.108 178.416 176.300 0.014 0.000 1.111 119 R CA 1.006 57.130 56.100 0.040 0.000 0.976 119 R CB -0.216 30.101 30.300 0.029 0.000 0.870 119 R HN 0.456 nan 8.270 nan 0.000 0.445 120 E N 0.442 120.639 120.200 -0.005 0.000 2.118 120 E HA -0.188 4.163 4.350 0.002 0.000 0.195 120 E C 1.615 178.218 176.600 0.004 0.000 0.992 120 E CA 1.150 57.550 56.400 -0.000 0.000 0.804 120 E CB 0.048 29.745 29.700 -0.005 0.000 0.741 120 E HN 0.232 nan 8.360 nan 0.000 0.458 121 R N -0.112 120.372 120.500 -0.026 0.000 2.334 121 R HA 0.159 4.500 4.340 0.002 0.000 0.216 121 R C -0.111 176.235 176.300 0.077 0.000 0.905 121 R CA -0.146 55.950 56.100 -0.006 0.000 1.064 121 R CB 0.477 30.635 30.300 -0.238 0.000 1.046 121 R HN -0.058 nan 8.270 nan 0.000 0.508 122 R N -0.309 120.226 120.500 0.060 0.000 3.516 122 R HA -0.137 4.204 4.340 0.002 0.000 0.271 122 R C -0.732 175.632 176.300 0.108 0.000 1.098 122 R CA 0.420 56.561 56.100 0.068 0.000 0.732 122 R CB -2.911 27.423 30.300 0.057 0.000 1.152 122 R HN 0.054 nan 8.270 nan 0.000 0.455 123 V N 1.418 121.421 119.914 0.148 0.000 2.572 123 V HA 0.038 4.159 4.120 0.002 0.000 0.291 123 V C 1.758 177.999 176.094 0.244 0.000 1.039 123 V CA 1.055 63.481 62.300 0.210 0.000 1.055 123 V CB 1.653 33.606 31.823 0.216 0.000 0.969 123 V HN 0.542 nan 8.190 nan 0.000 0.482 124 S N 1.970 117.787 115.700 0.194 0.000 2.526 124 S HA 0.157 4.629 4.470 0.002 0.000 0.220 124 S C 0.580 175.322 174.600 0.236 0.000 1.017 124 S CA -0.195 58.100 58.200 0.157 0.000 0.930 124 S CB 0.485 63.716 63.200 0.051 0.000 0.856 124 S HN 0.651 nan 8.310 nan 0.000 0.497 125 T N 2.977 117.659 114.554 0.213 0.000 2.841 125 T HA 0.636 4.988 4.350 0.002 0.000 0.285 125 T C -0.555 174.207 174.700 0.103 0.000 0.991 125 T CA -0.610 61.583 62.100 0.154 0.000 0.966 125 T CB 1.806 70.728 68.868 0.090 0.000 0.962 125 T HN 0.385 nan 8.240 nan 0.000 0.438 126 V N 1.546 121.488 119.914 0.046 0.000 2.532 126 V HA 0.742 4.863 4.120 0.002 0.000 0.295 126 V C -0.467 175.608 176.094 -0.030 0.000 1.041 126 V CA -0.976 61.299 62.300 -0.041 0.000 0.926 126 V CB 1.077 32.811 31.823 -0.149 0.000 0.992 126 V HN 0.848 nan 8.190 nan 0.000 0.457 127 I N 5.087 125.633 120.570 -0.039 0.000 2.355 127 I HA 0.438 4.610 4.170 0.002 0.000 0.288 127 I C -0.428 175.638 176.117 -0.085 0.000 0.999 127 I CA -0.360 60.908 61.300 -0.052 0.000 1.163 127 I CB 1.509 39.489 38.000 -0.034 0.000 1.316 127 I HN 0.463 nan 8.210 nan 0.000 0.454 128 L N 6.442 127.598 121.223 -0.113 0.000 2.289 128 L HA 0.637 4.978 4.340 0.002 0.000 0.285 128 L C 0.231 177.031 176.870 -0.116 0.000 1.049 128 L CA -0.363 54.398 54.840 -0.133 0.000 0.804 128 L CB 1.591 43.538 42.059 -0.187 0.000 1.195 128 L HN 0.632 nan 8.230 nan 0.000 0.428 129 T N -0.749 113.739 114.554 -0.109 0.000 2.896 129 T HA 0.914 5.266 4.350 0.002 0.000 0.297 129 T C -0.075 174.578 174.700 -0.078 0.000 1.108 129 T CA -0.133 61.908 62.100 -0.099 0.000 1.004 129 T CB 2.438 71.226 68.868 -0.134 0.000 1.159 129 T HN 1.068 nan 8.240 nan 0.000 0.499 130 G N -0.106 108.659 108.800 -0.058 0.000 2.306 130 G HA2 0.409 4.370 3.960 0.002 0.000 0.262 130 G HA3 0.409 4.370 3.960 0.002 0.000 0.262 130 G C -0.896 174.035 174.900 0.051 0.000 1.263 130 G CA 0.114 45.219 45.100 0.009 0.000 1.088 130 G HN 2.148 nan 8.290 nan 0.000 0.489 131 V N -2.678 117.248 119.914 0.019 0.000 3.007 131 V HA 0.895 5.016 4.120 0.002 0.000 0.311 131 V C -0.275 175.687 176.094 -0.220 0.000 1.120 131 V CA -1.223 61.047 62.300 -0.051 0.000 0.980 131 V CB 1.681 33.484 31.823 -0.034 0.000 1.033 131 V HN 1.073 nan 8.190 nan 0.000 0.429 132 L N 2.290 123.398 121.223 -0.192 0.000 2.379 132 L HA 0.550 4.891 4.340 0.002 0.000 0.269 132 L C 1.850 178.761 176.870 0.067 0.000 1.084 132 L CA 0.503 55.314 54.840 -0.048 0.000 0.802 132 L CB 1.453 43.484 42.059 -0.047 0.000 1.175 132 L HN 0.935 nan 8.230 nan 0.000 0.448 133 T N -0.653 114.004 114.554 0.171 0.000 2.699 133 T HA -0.177 4.174 4.350 0.002 0.000 0.268 133 T C 0.981 175.837 174.700 0.260 0.000 1.036 133 T CA 1.852 64.117 62.100 0.275 0.000 1.147 133 T CB -0.245 68.848 68.868 0.375 0.000 0.862 133 T HN 0.813 nan 8.240 nan 0.000 0.446 134 D N -0.218 120.299 120.400 0.195 0.000 2.349 134 D HA 0.155 4.796 4.640 0.002 0.000 0.214 134 D C 1.370 177.718 176.300 0.080 0.000 1.063 134 D CA 0.081 54.172 54.000 0.152 0.000 0.847 134 D CB 0.107 40.999 40.800 0.153 0.000 0.933 134 D HN 0.416 nan 8.370 nan 0.000 0.513 135 I N -0.297 120.282 120.570 0.015 0.000 4.701 135 I HA -0.024 4.148 4.170 0.002 0.000 0.247 135 I C 1.959 177.960 176.117 -0.193 0.000 0.922 135 I CA -0.222 60.940 61.300 -0.231 0.000 2.200 135 I CB -0.338 37.453 38.000 -0.348 0.000 1.517 135 I HN -0.214 nan 8.210 nan 0.000 0.478 136 S N 0.922 116.549 115.700 -0.120 0.000 2.382 136 S HA -0.113 4.358 4.470 0.002 0.000 0.228 136 S C 1.941 176.593 174.600 0.087 0.000 1.027 136 S CA 1.235 59.442 58.200 0.012 0.000 0.991 136 S CB -0.138 63.031 63.200 -0.051 0.000 0.823 136 S HN 0.224 nan 8.310 nan 0.000 0.469 137 V N 1.663 121.629 119.914 0.086 0.000 2.307 137 V HA -0.104 4.017 4.120 0.002 0.000 0.245 137 V C 2.231 178.472 176.094 0.245 0.000 1.045 137 V CA 1.425 63.800 62.300 0.124 0.000 1.024 137 V CB -0.674 31.232 31.823 0.139 0.000 0.651 137 V HN 0.366 nan 8.190 nan 0.000 0.449 138 L N -0.138 121.314 121.223 0.383 0.000 2.012 138 L HA -0.201 4.141 4.340 0.002 0.000 0.210 138 L C 2.451 179.577 176.870 0.427 0.000 1.073 138 L CA 2.107 57.251 54.840 0.508 0.000 0.748 138 L CB -0.967 41.315 42.059 0.372 0.000 0.891 138 L HN 0.412 nan 8.230 nan 0.000 0.431 139 H N -1.622 117.565 119.070 0.196 0.000 2.353 139 H HA -0.128 4.429 4.556 0.002 0.000 0.300 139 H C 1.919 177.378 175.328 0.218 0.000 1.090 139 H CA 1.550 57.718 56.048 0.201 0.000 1.327 139 H CB 0.003 29.910 29.762 0.240 0.000 1.383 139 H HN 0.408 nan 8.280 nan 0.000 0.508 140 T N 0.671 115.427 114.554 0.337 0.000 2.746 140 T HA -0.133 4.219 4.350 0.002 0.000 0.267 140 T C 2.327 177.187 174.700 0.267 0.000 1.039 140 T CA 0.995 63.282 62.100 0.312 0.000 1.142 140 T CB -0.344 68.623 68.868 0.165 0.000 0.866 140 T HN 0.425 nan 8.240 nan 0.000 0.444 141 A N 1.068 123.989 122.820 0.170 0.000 1.902 141 A HA -0.007 4.314 4.320 0.002 0.000 0.217 141 A C 2.286 179.976 177.584 0.176 0.000 1.181 141 A CA 1.196 53.291 52.037 0.098 0.000 0.623 141 A CB -0.752 18.220 19.000 -0.046 0.000 0.818 141 A HN 0.519 nan 8.150 nan 0.000 0.443 142 I N -0.318 120.378 120.570 0.210 0.000 2.252 142 I HA -0.218 3.953 4.170 0.002 0.000 0.245 142 I C 1.911 178.104 176.117 0.128 0.000 1.102 142 I CA 1.405 62.815 61.300 0.182 0.000 1.385 142 I CB -0.413 37.669 38.000 0.136 0.000 1.064 142 I HN 0.218 nan 8.210 nan 0.000 0.414 143 D N 1.048 121.486 120.400 0.064 0.000 2.117 143 D HA -0.151 4.490 4.640 0.002 0.000 0.197 143 D C 2.271 178.363 176.300 -0.347 0.000 0.987 143 D CA 1.579 55.508 54.000 -0.117 0.000 0.829 143 D CB -0.179 40.574 40.800 -0.078 0.000 0.961 143 D HN 0.327 nan 8.370 nan 0.000 0.460 144 A N 0.030 122.686 122.820 -0.275 0.000 1.908 144 A HA -0.241 4.081 4.320 0.002 0.000 0.218 144 A C 2.227 179.841 177.584 0.050 0.000 1.181 144 A CA 1.520 53.458 52.037 -0.165 0.000 0.627 144 A CB -1.149 17.893 19.000 0.070 0.000 0.818 144 A HN 0.382 nan 8.150 nan 0.000 0.445 145 Y N 1.330 121.619 120.300 -0.019 0.000 2.128 145 Y HA -0.242 4.309 4.550 0.002 0.000 0.284 145 Y C 2.177 178.052 175.900 -0.041 0.000 1.154 145 Y CA 2.264 60.361 58.100 -0.005 0.000 1.149 145 Y CB -0.251 38.219 38.460 0.016 0.000 0.976 145 Y HN 0.323 nan 8.280 nan 0.000 0.505 146 N N 0.392 119.102 118.700 0.016 0.000 2.309 146 N HA -0.116 4.625 4.740 0.002 0.000 0.182 146 N C 1.391 176.794 175.510 -0.178 0.000 1.018 146 N CA 1.305 54.305 53.050 -0.084 0.000 0.876 146 N CB -0.303 38.191 38.487 0.011 0.000 0.972 146 N HN 0.429 nan 8.380 nan 0.000 0.434 147 L N -0.391 120.719 121.223 -0.189 0.000 2.612 147 L HA 0.182 4.524 4.340 0.002 0.000 0.230 147 L C 1.090 177.759 176.870 -0.334 0.000 1.140 147 L CA 0.048 54.760 54.840 -0.212 0.000 0.896 147 L CB -0.238 41.719 42.059 -0.170 0.000 1.065 147 L HN 0.160 nan 8.230 nan 0.000 0.447 148 G N -1.117 107.490 108.800 -0.322 0.000 2.143 148 G HA2 -0.329 3.633 3.960 0.002 0.000 0.248 148 G HA3 -0.329 3.633 3.960 0.002 0.000 0.248 148 G C -0.016 174.675 174.900 -0.349 0.000 0.991 148 G CA -0.324 44.558 45.100 -0.363 0.000 0.689 148 G HN 0.296 nan 8.290 nan 0.000 0.522 149 Y N 1.415 121.633 120.300 -0.137 0.000 2.309 149 Y HA 0.378 4.928 4.550 0.002 0.000 0.327 149 Y C 0.987 176.862 175.900 -0.043 0.000 1.172 149 Y CA -0.511 57.549 58.100 -0.066 0.000 1.280 149 Y CB 0.644 39.087 38.460 -0.028 0.000 1.234 149 Y HN 0.091 nan 8.280 nan 0.000 0.512 150 D N 3.493 123.973 120.400 0.133 0.000 2.382 150 D HA 0.243 4.885 4.640 0.002 0.000 0.245 150 D C -0.394 175.972 176.300 0.110 0.000 1.120 150 D CA 0.461 54.518 54.000 0.095 0.000 0.890 150 D CB 1.068 41.907 40.800 0.064 0.000 1.201 150 D HN 0.365 nan 8.370 nan 0.000 0.433 151 I N 1.408 122.023 120.570 0.076 0.000 2.465 151 I HA 0.217 4.388 4.170 0.002 0.000 0.291 151 I C 0.175 176.292 176.117 0.000 0.000 1.014 151 I CA -0.641 60.679 61.300 0.035 0.000 1.093 151 I CB 1.827 39.843 38.000 0.027 0.000 1.267 151 I HN 0.051 nan 8.210 nan 0.000 0.431 152 E N 6.130 126.314 120.200 -0.027 0.000 2.199 152 E HA 0.558 4.909 4.350 0.002 0.000 0.269 152 E C -1.155 175.394 176.600 -0.086 0.000 0.899 152 E CA -0.804 55.573 56.400 -0.038 0.000 0.772 152 E CB 2.719 32.407 29.700 -0.020 0.000 1.155 152 E HN 0.309 nan 8.360 nan 0.000 0.408 153 I N 2.847 123.366 120.570 -0.085 0.000 2.362 153 I HA 0.180 4.352 4.170 0.002 0.000 0.289 153 I C -0.112 175.981 176.117 -0.040 0.000 0.994 153 I CA -0.859 60.374 61.300 -0.111 0.000 1.158 153 I CB 1.493 39.413 38.000 -0.132 0.000 1.315 153 I HN 0.305 nan 8.210 nan 0.000 0.451 154 V N 7.446 127.335 119.914 -0.042 0.000 2.352 154 V HA 0.070 4.191 4.120 0.002 0.000 0.253 154 V C 1.638 177.743 176.094 0.018 0.000 1.083 154 V CA -0.272 62.017 62.300 -0.019 0.000 0.993 154 V CB 0.275 32.073 31.823 -0.041 0.000 1.111 154 V HN 0.789 nan 8.190 nan 0.000 0.490 155 K N 6.479 126.905 120.400 0.044 0.000 2.044 155 K HA -0.117 4.204 4.320 0.002 0.000 0.210 155 K C -0.508 176.156 176.600 0.107 0.000 1.049 155 K CA 1.745 58.087 56.287 0.092 0.000 0.927 155 K CB -0.422 32.127 32.500 0.081 0.000 0.713 155 K HN 0.580 nan 8.250 nan 0.000 0.443 156 P HA 0.023 nan 4.420 nan 0.000 0.245 156 P C -0.296 177.011 177.300 0.011 0.000 1.212 156 P CA 0.805 63.929 63.100 0.041 0.000 0.774 156 P CB 0.422 32.135 31.700 0.021 0.000 0.999 157 A N -0.151 122.670 122.820 0.001 0.000 2.594 157 A HA 0.430 4.751 4.320 0.002 0.000 0.287 157 A C 0.464 178.029 177.584 -0.033 0.000 1.227 157 A CA -0.228 51.776 52.037 -0.056 0.000 0.952 157 A CB 0.002 18.945 19.000 -0.094 0.000 1.161 157 A HN 0.090 nan 8.150 nan 0.000 0.524 158 V N -3.860 116.090 119.914 0.060 0.000 2.823 158 V HA 0.999 5.120 4.120 0.002 0.000 0.312 158 V C -0.390 175.802 176.094 0.163 0.000 1.072 158 V CA -0.534 61.841 62.300 0.126 0.000 0.937 158 V CB 1.213 33.151 31.823 0.193 0.000 1.013 158 V HN 1.002 nan 8.190 nan 0.000 0.430 159 A N 2.077 124.972 122.820 0.125 0.000 2.594 159 A HA 0.929 5.251 4.320 0.002 0.000 0.295 159 A C -0.647 176.963 177.584 0.044 0.000 1.071 159 A CA -0.064 51.973 52.037 -0.001 0.000 0.685 159 A CB 1.894 20.871 19.000 -0.037 0.000 1.285 159 A HN 1.654 nan 8.150 nan 0.000 0.405 160 S N -0.062 115.628 115.700 -0.017 0.000 2.632 160 S HA 0.577 5.048 4.470 0.002 0.000 0.289 160 S C 0.725 175.233 174.600 -0.154 0.000 1.115 160 S CA -0.128 58.066 58.200 -0.009 0.000 0.889 160 S CB 1.402 64.710 63.200 0.181 0.000 1.116 160 S HN 1.239 nan 8.310 nan 0.000 0.486 161 I N 1.343 121.693 120.570 -0.366 0.000 2.617 161 I HA 0.186 4.358 4.170 0.002 0.000 0.256 161 I C -0.338 175.495 176.117 -0.473 0.000 1.167 161 I CA 0.324 61.288 61.300 -0.559 0.000 1.469 161 I CB 0.063 37.522 38.000 -0.901 0.000 1.098 161 I HN 0.502 nan 8.210 nan 0.000 0.436 162 W N 1.716 123.026 121.300 0.016 0.000 2.314 162 W HA 0.331 4.992 4.660 0.002 0.000 0.310 162 W C -1.976 174.572 176.519 0.049 0.000 1.075 162 W CA -2.157 55.202 57.345 0.023 0.000 1.253 162 W CB 0.156 29.627 29.460 0.018 0.000 1.238 162 W HN -0.055 nan 8.180 nan 0.000 0.440 163 P HA -0.172 nan 4.420 nan 0.000 0.217 163 P C 1.181 178.606 177.300 0.208 0.000 1.150 163 P CA 1.981 65.184 63.100 0.171 0.000 0.832 163 P CB 0.449 32.214 31.700 0.108 0.000 0.787 164 E N -0.901 119.409 120.200 0.183 0.000 2.150 164 E HA -0.130 4.222 4.350 0.002 0.000 0.193 164 E C 1.614 178.308 176.600 0.157 0.000 0.985 164 E CA 0.732 57.216 56.400 0.139 0.000 0.814 164 E CB -0.407 29.345 29.700 0.086 0.000 0.752 164 E HN 0.249 nan 8.360 nan 0.000 0.466 165 N N 0.152 118.970 118.700 0.196 0.000 2.171 165 N HA -0.143 4.598 4.740 0.002 0.000 0.184 165 N C 1.630 177.279 175.510 0.231 0.000 1.021 165 N CA 1.020 54.180 53.050 0.184 0.000 0.854 165 N CB -0.471 38.150 38.487 0.222 0.000 0.994 165 N HN 0.250 nan 8.380 nan 0.000 0.426 166 H N 0.979 120.142 119.070 0.156 0.000 2.319 166 H HA -0.016 4.541 4.556 0.001 0.000 0.299 166 H C 1.710 177.076 175.328 0.063 0.000 1.092 166 H CA 1.732 57.845 56.048 0.108 0.000 1.302 166 H CB 0.125 29.945 29.762 0.097 0.000 1.373 166 H HN 0.079 nan 8.280 nan 0.000 0.497 167 Q N -0.402 119.448 119.800 0.082 0.000 2.084 167 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 167 Q C 2.357 178.323 176.000 -0.056 0.000 0.978 167 Q CA 1.465 57.263 55.803 -0.007 0.000 0.844 167 Q CB -0.760 28.021 28.738 0.073 0.000 0.898 167 Q HN 0.556 nan 8.270 nan 0.000 0.426 168 F N 1.283 121.169 119.950 -0.106 0.000 2.095 168 F HA -0.234 4.295 4.527 0.004 0.000 0.298 168 F C 2.145 177.798 175.800 -0.245 0.000 1.104 168 F CA 1.737 59.656 58.000 -0.135 0.000 1.232 168 F CB -0.366 38.565 39.000 -0.116 0.000 0.987 168 F HN 0.051 nan 8.300 nan 0.000 0.475 169 A N 0.911 123.601 122.820 -0.217 0.000 1.877 169 A HA -0.145 4.176 4.320 0.002 0.000 0.216 169 A C 2.316 179.170 177.584 -1.217 0.000 1.186 169 A CA 1.900 53.522 52.037 -0.691 0.000 0.620 169 A CB -1.278 17.451 19.000 -0.450 0.000 0.822 169 A HN 0.534 nan 8.150 nan 0.000 0.443 170 L N -0.748 120.062 121.223 -0.689 0.000 2.042 170 L HA -0.155 4.186 4.340 0.002 0.000 0.210 170 L C 2.852 179.541 176.870 -0.301 0.000 1.076 170 L CA 1.193 55.807 54.840 -0.376 0.000 0.749 170 L CB -0.889 41.022 42.059 -0.247 0.000 0.893 170 L HN 0.505 nan 8.230 nan 0.000 0.432 171 G N -1.398 107.192 108.800 -0.350 0.000 2.418 171 G HA2 -0.335 3.627 3.960 0.002 0.000 0.217 171 G HA3 -0.335 3.627 3.960 0.002 0.000 0.217 171 G C 1.345 176.027 174.900 -0.364 0.000 1.158 171 G CA 1.029 45.948 45.100 -0.301 0.000 0.771 171 G HN 0.411 nan 8.290 nan 0.000 0.545 172 H N -0.192 118.462 119.070 -0.694 0.000 2.353 172 H HA -0.029 4.528 4.556 0.002 0.000 0.300 172 H C 2.290 177.449 175.328 -0.282 0.000 1.090 172 H CA 1.631 57.311 56.048 -0.613 0.000 1.327 172 H CB -0.155 29.093 29.762 -0.855 0.000 1.383 172 H HN 0.286 nan 8.280 nan 0.000 0.508 173 F N 0.748 120.628 119.950 -0.116 0.000 2.069 173 F HA -0.128 4.400 4.527 0.001 0.000 0.298 173 F C 2.816 178.533 175.800 -0.138 0.000 1.113 173 F CA 1.804 59.746 58.000 -0.096 0.000 1.214 173 F CB -1.396 37.577 39.000 -0.045 0.000 0.978 173 F HN 0.368 nan 8.300 nan 0.000 0.474 174 K N 0.323 120.753 120.400 0.050 0.000 2.007 174 K HA -0.085 4.236 4.320 0.002 0.000 0.206 174 K C 1.790 178.343 176.600 -0.078 0.000 1.047 174 K CA 1.770 58.051 56.287 -0.010 0.000 0.937 174 K CB -1.164 31.323 32.500 -0.021 0.000 0.718 174 K HN 0.315 nan 8.250 nan 0.000 0.438 175 N N -0.494 118.117 118.700 -0.148 0.000 2.395 175 N HA -0.030 4.712 4.740 0.002 0.000 0.175 175 N C 1.605 176.981 175.510 -0.224 0.000 1.029 175 N CA 1.672 54.623 53.050 -0.164 0.000 0.897 175 N CB 0.470 38.859 38.487 -0.163 0.000 0.991 175 N HN 0.514 nan 8.380 nan 0.000 0.441 176 T N 0.478 114.809 114.554 -0.371 0.000 3.038 176 T HA 0.288 4.640 4.350 0.002 0.000 0.244 176 T C 1.860 176.255 174.700 -0.508 0.000 1.016 176 T CA 0.068 61.873 62.100 -0.492 0.000 1.098 176 T CB 0.493 68.838 68.868 -0.872 0.000 0.954 176 T HN 0.021 nan 8.240 nan 0.000 0.469 177 L N 0.549 121.521 121.223 -0.418 0.000 2.529 177 L HA 0.334 4.676 4.340 0.002 0.000 0.223 177 L C 1.806 178.664 176.870 -0.020 0.000 1.113 177 L CA 0.304 54.940 54.840 -0.340 0.000 0.861 177 L CB -0.349 41.647 42.059 -0.106 0.000 1.012 177 L HN 0.468 nan 8.230 nan 0.000 0.461 178 G N 1.138 109.919 108.800 -0.032 0.000 2.198 178 G HA2 -0.280 3.681 3.960 0.002 0.000 0.260 178 G HA3 -0.280 3.681 3.960 0.002 0.000 0.260 178 G C 0.395 175.323 174.900 0.048 0.000 1.025 178 G CA 0.212 45.328 45.100 0.027 0.000 0.769 178 G HN 0.507 nan 8.290 nan 0.000 0.507 179 A N -0.394 122.455 122.820 0.048 0.000 2.407 179 A HA 0.624 4.945 4.320 0.002 0.000 0.248 179 A C 0.701 178.303 177.584 0.031 0.000 1.082 179 A CA 0.454 52.517 52.037 0.043 0.000 0.785 179 A CB 0.486 19.506 19.000 0.034 0.000 1.020 179 A HN 0.598 nan 8.150 nan 0.000 0.489 180 K N 2.440 122.851 120.400 0.019 0.000 2.276 180 K HA 0.430 4.752 4.320 0.002 0.000 0.285 180 K C -1.018 175.589 176.600 0.012 0.000 1.062 180 K CA -0.207 56.088 56.287 0.014 0.000 0.918 180 K CB 0.215 32.722 32.500 0.011 0.000 1.055 180 K HN 0.663 nan 8.250 nan 0.000 0.477 181 L N 5.748 126.983 121.223 0.020 0.000 2.319 181 L HA 0.285 4.626 4.340 0.002 0.000 0.280 181 L C 0.043 176.921 176.870 0.014 0.000 1.099 181 L CA -0.764 54.090 54.840 0.024 0.000 0.828 181 L CB 0.950 43.031 42.059 0.036 0.000 1.150 181 L HN 0.436 nan 8.230 nan 0.000 0.442 182 V N -0.720 119.200 119.914 0.009 0.000 3.001 182 V HA 0.648 4.769 4.120 0.002 0.000 0.314 182 V C -0.645 175.452 176.094 0.005 0.000 1.099 182 V CA -0.991 61.311 62.300 0.004 0.000 0.989 182 V CB 2.065 33.885 31.823 -0.005 0.000 1.040 182 V HN 0.741 nan 8.190 nan 0.000 0.434 183 D N 1.159 121.561 120.400 0.003 0.000 2.511 183 D HA 0.214 4.855 4.640 0.002 0.000 0.276 183 D C 1.027 177.323 176.300 -0.007 0.000 1.220 183 D CA 0.064 54.066 54.000 0.003 0.000 1.077 183 D CB 0.319 41.122 40.800 0.006 0.000 1.126 183 D HN 0.731 nan 8.370 nan 0.000 0.583 184 E N -0.307 119.888 120.200 -0.009 0.000 2.418 184 E HA -0.160 4.191 4.350 0.002 0.000 0.197 184 E C 0.059 176.649 176.600 -0.018 0.000 1.026 184 E CA 0.542 56.930 56.400 -0.019 0.000 0.862 184 E CB -0.504 29.186 29.700 -0.018 0.000 0.799 184 E HN 0.361 nan 8.360 nan 0.000 0.518 185 N N 0.982 119.675 118.700 -0.010 0.000 2.270 185 N HA 0.141 4.882 4.740 0.002 0.000 0.198 185 N C 0.447 175.951 175.510 -0.010 0.000 1.117 185 N CA 0.070 53.115 53.050 -0.009 0.000 0.845 185 N CB 0.390 38.875 38.487 -0.003 0.000 0.980 185 N HN 0.153 nan 8.380 nan 0.000 0.486 186 L N -0.205 121.011 121.223 -0.013 0.000 4.040 186 L HA -0.248 4.093 4.340 0.002 0.000 0.410 186 L C -0.701 176.165 176.870 -0.007 0.000 1.187 186 L CA 0.421 55.253 54.840 -0.013 0.000 0.956 186 L CB -1.655 40.395 42.059 -0.016 0.000 2.022 186 L HN 0.184 nan 8.230 nan 0.000 0.897 187 N N 1.040 119.738 118.700 -0.004 0.000 2.430 187 N HA 0.247 4.988 4.740 0.002 0.000 0.292 187 N C 0.069 175.580 175.510 0.002 0.000 1.051 187 N CA -0.404 52.646 53.050 -0.001 0.000 0.917 187 N CB 1.481 39.968 38.487 0.001 0.000 1.164 187 N HN 0.214 nan 8.380 nan 0.000 0.484 188 E N 2.064 122.265 120.200 0.003 0.000 2.414 188 E HA 0.042 4.393 4.350 0.002 0.000 0.263 188 E C -0.271 176.333 176.600 0.007 0.000 1.000 188 E CA -0.082 56.321 56.400 0.005 0.000 0.914 188 E CB 0.576 30.279 29.700 0.005 0.000 0.948 188 E HN 0.377 nan 8.360 nan 0.000 0.444 189 L N 0.000 121.229 121.223 0.009 0.000 2.949 189 L HA 0.000 4.341 4.340 0.002 0.000 0.249 189 L CA 0.000 54.847 54.840 0.011 0.000 0.813 189 L CB 0.000 42.069 42.059 0.016 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502