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 3dd5_1_D DATA FIRST_RESID 31 DATA SEQUENCE QSSTRNELET GSSSAcPKVI YIFARASTEP GNMGISAGPI VADALERIYG DATA SEQUENCE ANDVWVQGVG GPYLADLASN FLPDGTSSAA INEARRLFTL ANTKcPNAAI DATA SEQUENCE VSGGYSQGTA VMAGSISGLS TTIKNQIKGV VLFGYTKNLQ NLGRIPNFET DATA SEQUENCE SKTEVYcDIA DAVcYGTLFI LPAHFLYQTD AAVAAPRFLQ ARIG 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 31 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 31 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 32 S N -1.366 114.331 115.700 -0.006 0.000 2.851 32 S HA 0.108 4.578 4.470 -0.001 0.000 0.227 32 S C 1.003 175.600 174.600 -0.005 0.000 0.958 32 S CA 0.268 58.465 58.200 -0.004 0.000 0.990 32 S CB 0.290 63.488 63.200 -0.003 0.000 0.790 32 S HN 0.163 nan 8.310 nan 0.000 0.509 33 S N 1.131 116.828 115.700 -0.004 0.000 2.575 33 S HA 0.165 4.634 4.470 -0.001 0.000 0.215 33 S C 0.218 174.823 174.600 0.009 0.000 0.966 33 S CA -0.061 58.140 58.200 0.002 0.000 0.911 33 S CB 0.180 63.381 63.200 0.001 0.000 0.780 33 S HN 0.579 nan 8.310 nan 0.000 0.514 34 T N 3.531 118.086 114.554 0.001 0.000 2.864 34 T HA 0.394 4.743 4.350 -0.001 0.000 0.310 34 T C -0.595 174.100 174.700 -0.009 0.000 1.040 34 T CA -0.654 61.445 62.100 -0.002 0.000 0.977 34 T CB 0.638 69.500 68.868 -0.010 0.000 0.976 34 T HN -0.048 nan 8.240 nan 0.000 0.459 35 R N 3.186 123.680 120.500 -0.009 0.000 2.437 35 R HA 0.470 4.809 4.340 -0.001 0.000 0.310 35 R C -0.206 176.069 176.300 -0.043 0.000 0.955 35 R CA -0.740 55.349 56.100 -0.019 0.000 0.851 35 R CB 0.959 31.257 30.300 -0.004 0.000 1.161 35 R HN 0.456 nan 8.270 nan 0.000 0.446 36 N N 1.713 120.371 118.700 -0.069 0.000 2.588 36 N HA 0.084 4.823 4.740 -0.001 0.000 0.298 36 N C -0.027 175.374 175.510 -0.181 0.000 1.718 36 N CA -0.028 52.959 53.050 -0.105 0.000 0.888 36 N CB 0.991 39.423 38.487 -0.092 0.000 1.389 36 N HN 0.548 nan 8.380 nan 0.000 0.491 37 E N -0.020 120.064 120.200 -0.194 0.000 2.285 37 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 37 E C 1.639 177.767 176.600 -0.786 0.000 0.997 37 E CA 0.427 56.591 56.400 -0.394 0.000 0.845 37 E CB 0.459 30.033 29.700 -0.210 0.000 0.782 37 E HN 0.163 nan 8.360 nan 0.000 0.491 38 L N 1.347 122.322 121.223 -0.414 0.000 2.095 38 L HA -0.100 4.240 4.340 -0.001 0.000 0.204 38 L C 1.953 178.612 176.870 -0.351 0.000 1.080 38 L CA 1.675 56.301 54.840 -0.358 0.000 0.759 38 L CB -0.076 41.962 42.059 -0.035 0.000 0.914 38 L HN -0.043 nan 8.230 nan 0.000 0.439 39 E N -0.535 119.518 120.200 -0.244 0.000 2.085 39 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 39 E C 1.816 178.288 176.600 -0.215 0.000 0.994 39 E CA 2.013 58.305 56.400 -0.179 0.000 0.801 39 E CB -0.361 29.262 29.700 -0.128 0.000 0.743 39 E HN 0.703 nan 8.360 nan 0.000 0.453 40 T N -2.105 112.279 114.554 -0.285 0.000 3.069 40 T HA 0.221 4.571 4.350 -0.001 0.000 0.252 40 T C 0.908 175.403 174.700 -0.342 0.000 1.053 40 T CA 0.112 62.062 62.100 -0.250 0.000 0.964 40 T CB 0.393 69.148 68.868 -0.189 0.000 1.005 40 T HN 0.052 nan 8.240 nan 0.000 0.532 41 G N 1.019 109.430 108.800 -0.648 0.000 2.432 41 G HA2 0.433 4.393 3.960 -0.001 0.000 0.257 41 G HA3 0.433 4.393 3.960 -0.001 0.000 0.257 41 G C -0.387 174.326 174.900 -0.311 0.000 1.238 41 G CA -0.461 44.129 45.100 -0.850 0.000 0.838 41 G HN 0.318 nan 8.290 nan 0.000 0.547 42 S N -0.145 115.570 115.700 0.025 0.000 2.565 42 S HA 0.264 4.733 4.470 -0.001 0.000 0.274 42 S C 1.854 176.611 174.600 0.262 0.000 1.309 42 S CA -0.012 58.259 58.200 0.117 0.000 1.043 42 S CB 0.839 64.094 63.200 0.091 0.000 0.939 42 S HN 0.871 nan 8.310 nan 0.000 0.504 43 S N 2.651 118.454 115.700 0.172 0.000 2.469 43 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 43 S C 1.440 176.115 174.600 0.124 0.000 0.998 43 S CA 1.129 59.428 58.200 0.164 0.000 0.957 43 S CB -0.427 62.833 63.200 0.099 0.000 0.764 43 S HN 0.801 nan 8.310 nan 0.000 0.514 44 S N 0.113 115.879 115.700 0.110 0.000 2.539 44 S HA 0.656 5.126 4.470 -0.001 0.000 0.221 44 S C 0.560 175.205 174.600 0.075 0.000 0.987 44 S CA -0.116 58.128 58.200 0.073 0.000 0.929 44 S CB 0.351 63.584 63.200 0.055 0.000 0.832 44 S HN 0.675 nan 8.310 nan 0.000 0.492 45 A N 0.980 123.876 122.820 0.127 0.000 3.204 45 A HA 0.565 4.885 4.320 -0.001 0.000 0.327 45 A C -0.066 177.564 177.584 0.076 0.000 0.998 45 A CA -0.554 51.552 52.037 0.115 0.000 0.891 45 A CB -0.704 18.394 19.000 0.163 0.000 1.061 45 A HN 0.488 nan 8.150 nan 0.000 0.478 46 c N 3.428 121.985 118.600 -0.071 0.000 2.576 46 c HA 0.482 5.052 4.570 -0.001 0.000 0.401 46 c C -1.193 172.622 174.090 -0.458 0.000 1.314 46 c CA -0.616 55.504 56.329 -0.348 0.000 1.855 46 c CB -0.067 42.315 42.510 -0.213 0.000 2.537 46 c HN 0.694 nan 8.230 nan 0.000 0.578 47 P HA 0.180 nan 4.420 nan 0.000 0.277 47 P C 0.518 177.570 177.300 -0.412 0.000 1.271 47 P CA -0.393 62.348 63.100 -0.599 0.000 0.795 47 P CB 0.756 31.917 31.700 -0.898 0.000 1.101 48 K N -0.485 119.737 120.400 -0.297 0.000 2.097 48 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 48 K C -0.001 176.424 176.600 -0.290 0.000 1.050 48 K CA 1.060 57.191 56.287 -0.260 0.000 0.938 48 K CB 0.021 32.371 32.500 -0.249 0.000 0.718 48 K HN 0.243 nan 8.250 nan 0.000 0.442 49 V N 1.546 121.276 119.914 -0.306 0.000 2.709 49 V HA 0.372 4.492 4.120 -0.001 0.000 0.308 49 V C -0.709 175.316 176.094 -0.115 0.000 1.062 49 V CA -0.818 61.346 62.300 -0.226 0.000 0.901 49 V CB 1.964 33.616 31.823 -0.284 0.000 1.003 49 V HN 0.036 nan 8.190 nan 0.000 0.425 50 I N 4.603 125.172 120.570 -0.001 0.000 2.389 50 I HA 0.416 4.586 4.170 -0.001 0.000 0.288 50 I C -1.456 174.794 176.117 0.222 0.000 0.999 50 I CA -0.699 60.684 61.300 0.137 0.000 1.129 50 I CB 1.620 39.708 38.000 0.147 0.000 1.288 50 I HN 0.673 nan 8.210 nan 0.000 0.444 51 Y N 8.332 128.700 120.300 0.113 0.000 2.328 51 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 51 Y C -1.159 174.804 175.900 0.106 0.000 0.958 51 Y CA -1.287 56.884 58.100 0.118 0.000 1.167 51 Y CB 0.903 39.440 38.460 0.129 0.000 1.151 51 Y HN 0.380 nan 8.280 nan 0.000 0.470 52 I N 7.866 128.341 120.570 -0.158 0.000 2.378 52 I HA 0.390 4.559 4.170 -0.001 0.000 0.291 52 I C -1.174 174.786 176.117 -0.261 0.000 0.992 52 I CA -0.726 60.383 61.300 -0.318 0.000 1.154 52 I CB 1.406 39.126 38.000 -0.468 0.000 1.315 52 I HN 0.610 nan 8.210 nan 0.000 0.448 53 F N 5.885 125.581 119.950 -0.423 0.000 2.588 53 F HA 0.823 5.349 4.527 -0.001 0.000 0.310 53 F C -1.027 174.732 175.800 -0.069 0.000 1.082 53 F CA -0.548 57.327 58.000 -0.208 0.000 0.929 53 F CB 1.699 40.535 39.000 -0.273 0.000 1.254 53 F HN 0.421 nan 8.300 nan 0.000 0.455 54 A N 6.361 128.629 122.820 -0.920 0.000 2.335 54 A HA 0.672 4.992 4.320 -0.001 0.000 0.304 54 A C -0.756 176.409 177.584 -0.697 0.000 1.118 54 A CA -0.917 50.779 52.037 -0.568 0.000 0.757 54 A CB 1.001 19.752 19.000 -0.414 0.000 1.188 54 A HN 0.932 nan 8.150 nan 0.000 0.460 55 R N 2.038 122.481 120.500 -0.094 0.000 2.580 55 R HA 0.762 5.101 4.340 -0.001 0.000 0.267 55 R C 0.297 176.680 176.300 0.138 0.000 1.125 55 R CA 0.083 56.273 56.100 0.152 0.000 1.188 55 R CB 0.669 31.141 30.300 0.286 0.000 1.155 55 R HN 0.702 nan 8.270 nan 0.000 0.586 56 A N 1.201 124.068 122.820 0.079 0.000 2.296 56 A HA 0.275 4.594 4.320 -0.001 0.000 0.264 56 A C -0.142 177.404 177.584 -0.063 0.000 1.097 56 A CA -0.507 51.434 52.037 -0.160 0.000 0.811 56 A CB 0.241 18.903 19.000 -0.563 0.000 1.072 56 A HN 0.785 nan 8.150 nan 0.000 0.495 57 S N 0.140 115.791 115.700 -0.080 0.000 2.563 57 S HA 0.328 4.797 4.470 -0.001 0.000 0.284 57 S C 1.439 176.008 174.600 -0.052 0.000 1.331 57 S CA 0.960 59.125 58.200 -0.058 0.000 1.047 57 S CB 0.282 63.462 63.200 -0.035 0.000 0.859 57 S HN 2.068 nan 8.310 nan 0.000 0.514 58 T N -1.177 113.339 114.554 -0.063 0.000 10.012 58 T HA -0.278 4.071 4.350 -0.001 0.000 0.364 58 T C 0.034 174.711 174.700 -0.038 0.000 1.801 58 T CA 1.422 63.496 62.100 -0.043 0.000 2.812 58 T CB -2.004 66.856 68.868 -0.013 0.000 2.543 58 T HN 0.733 nan 8.240 nan 0.000 1.030 59 E N 4.129 124.312 120.200 -0.029 0.000 2.467 59 E HA 0.251 4.600 4.350 -0.001 0.000 0.264 59 E C -1.960 174.629 176.600 -0.020 0.000 1.020 59 E CA -0.585 55.814 56.400 -0.001 0.000 0.945 59 E CB 0.336 30.064 29.700 0.047 0.000 0.942 59 E HN 0.542 nan 8.360 nan 0.000 0.449 60 P HA 0.110 nan 4.420 nan 0.000 0.276 60 P C 0.485 177.783 177.300 -0.004 0.000 1.252 60 P CA 0.086 63.178 63.100 -0.013 0.000 0.802 60 P CB 0.751 32.447 31.700 -0.007 0.000 1.035 61 G N 2.076 110.868 108.800 -0.012 0.000 2.564 61 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.273 61 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.273 61 G C 0.548 175.450 174.900 0.004 0.000 1.242 61 G CA 0.576 45.674 45.100 -0.003 0.000 0.951 61 G HN 0.774 nan 8.290 nan 0.000 0.564 62 N N -1.349 117.369 118.700 0.029 0.000 2.227 62 N HA 0.208 4.948 4.740 -0.001 0.000 0.196 62 N C 1.704 177.297 175.510 0.139 0.000 1.142 62 N CA 1.223 54.309 53.050 0.060 0.000 0.887 62 N CB 0.249 38.759 38.487 0.038 0.000 1.022 62 N HN 0.421 nan 8.380 nan 0.000 0.500 63 M N -0.076 119.609 119.600 0.141 0.000 2.491 63 M HA 0.307 4.787 4.480 -0.001 0.000 0.259 63 M C 0.866 177.314 176.300 0.246 0.000 1.163 63 M CA 0.696 56.128 55.300 0.220 0.000 1.109 63 M CB -0.346 32.295 32.600 0.069 0.000 1.353 63 M HN 0.298 nan 8.290 nan 0.000 0.500 64 G N 2.166 111.055 108.800 0.149 0.000 2.645 64 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.239 64 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.239 64 G C 0.077 174.993 174.900 0.026 0.000 1.331 64 G CA 0.056 45.223 45.100 0.113 0.000 0.890 64 G HN 0.474 nan 8.290 nan 0.000 0.572 65 I N -2.491 118.068 120.570 -0.018 0.000 4.338 65 I HA 0.454 4.624 4.170 -0.001 0.000 0.329 65 I C 1.368 177.362 176.117 -0.205 0.000 1.378 65 I CA 1.011 62.260 61.300 -0.085 0.000 1.170 65 I CB 0.294 38.260 38.000 -0.056 0.000 1.206 65 I HN 0.909 nan 8.210 nan 0.000 0.432 66 S N 1.325 116.836 115.700 -0.316 0.000 3.446 66 S HA 0.652 5.122 4.470 -0.001 0.000 0.177 66 S C 1.994 176.213 174.600 -0.634 0.000 0.834 66 S CA 0.297 58.024 58.200 -0.789 0.000 1.201 66 S CB -0.973 61.407 63.200 -1.365 0.000 0.765 66 S HN 0.260 nan 8.310 nan 0.000 0.761 67 A N 1.795 124.246 122.820 -0.615 0.000 1.892 67 A HA 0.112 4.432 4.320 -0.001 0.000 0.218 67 A C 2.267 179.520 177.584 -0.553 0.000 1.188 67 A CA 2.257 54.040 52.037 -0.424 0.000 0.631 67 A CB -2.052 16.797 19.000 -0.252 0.000 0.822 67 A HN 0.869 nan 8.150 nan 0.000 0.447 68 G N 0.130 108.391 108.800 -0.898 0.000 2.679 68 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 68 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 68 G C -0.268 174.334 174.900 -0.497 0.000 1.267 68 G CA 1.407 45.661 45.100 -1.410 0.000 0.799 68 G HN 0.500 nan 8.290 nan 0.000 0.606 69 P HA -0.004 nan 4.420 nan 0.000 0.219 69 P C 1.809 179.045 177.300 -0.107 0.000 1.146 69 P CA 0.694 63.717 63.100 -0.128 0.000 0.808 69 P CB -0.037 31.602 31.700 -0.102 0.000 0.779 70 I N -1.440 119.036 120.570 -0.157 0.000 2.202 70 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 70 I C 2.173 178.233 176.117 -0.095 0.000 1.091 70 I CA 1.281 62.512 61.300 -0.114 0.000 1.368 70 I CB -0.698 37.232 38.000 -0.117 0.000 1.058 70 I HN -0.186 nan 8.210 nan 0.000 0.410 71 V N 0.942 120.784 119.914 -0.119 0.000 2.358 71 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 71 V C 2.727 178.724 176.094 -0.161 0.000 1.047 71 V CA 1.756 63.981 62.300 -0.124 0.000 1.035 71 V CB -1.026 30.743 31.823 -0.090 0.000 0.658 71 V HN 0.480 nan 8.190 nan 0.000 0.452 72 A N 0.119 122.947 122.820 0.014 0.000 1.884 72 A HA -0.338 3.981 4.320 -0.001 0.000 0.219 72 A C 2.055 179.670 177.584 0.052 0.000 1.197 72 A CA 2.442 54.569 52.037 0.150 0.000 0.637 72 A CB -0.753 18.355 19.000 0.181 0.000 0.827 72 A HN 0.553 nan 8.150 nan 0.000 0.450 73 D N -0.396 120.010 120.400 0.010 0.000 2.117 73 D HA -0.025 4.615 4.640 -0.001 0.000 0.198 73 D C 2.345 178.640 176.300 -0.009 0.000 0.982 73 D CA 1.446 55.447 54.000 0.003 0.000 0.828 73 D CB -0.477 40.315 40.800 -0.013 0.000 0.967 73 D HN 0.428 nan 8.370 nan 0.000 0.464 74 A N 1.217 124.018 122.820 -0.032 0.000 1.873 74 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 74 A C 2.466 180.030 177.584 -0.033 0.000 1.193 74 A CA 1.251 53.265 52.037 -0.039 0.000 0.629 74 A CB -0.983 17.992 19.000 -0.043 0.000 0.826 74 A HN 0.215 nan 8.150 nan 0.000 0.447 75 L N -0.775 120.442 121.223 -0.010 0.000 2.042 75 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 75 L C 2.592 179.555 176.870 0.156 0.000 1.076 75 L CA 1.770 56.674 54.840 0.107 0.000 0.749 75 L CB -0.730 41.384 42.059 0.092 0.000 0.893 75 L HN 0.467 nan 8.230 nan 0.000 0.432 76 E N -0.354 119.907 120.200 0.101 0.000 2.150 76 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 76 E C 2.300 178.930 176.600 0.050 0.000 0.985 76 E CA 0.513 56.973 56.400 0.100 0.000 0.814 76 E CB -0.056 29.697 29.700 0.088 0.000 0.752 76 E HN 0.322 nan 8.360 nan 0.000 0.466 77 R N 1.044 121.546 120.500 0.004 0.000 2.093 77 R HA -0.044 4.295 4.340 -0.001 0.000 0.224 77 R C 2.122 178.370 176.300 -0.086 0.000 1.101 77 R CA 0.676 56.758 56.100 -0.031 0.000 0.979 77 R CB -0.086 30.193 30.300 -0.036 0.000 0.877 77 R HN 0.171 nan 8.270 nan 0.000 0.441 78 I N -0.352 120.115 120.570 -0.172 0.000 2.286 78 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 78 I C 1.216 177.067 176.117 -0.445 0.000 1.104 78 I CA 1.363 62.430 61.300 -0.389 0.000 1.397 78 I CB -0.021 37.581 38.000 -0.663 0.000 1.072 78 I HN 0.170 nan 8.210 nan 0.000 0.417 79 Y N 0.048 120.342 120.300 -0.010 0.000 2.444 79 Y HA 0.434 4.983 4.550 -0.001 0.000 0.252 79 Y C 1.015 176.912 175.900 -0.005 0.000 1.091 79 Y CA 0.149 58.242 58.100 -0.011 0.000 1.276 79 Y CB 0.727 39.178 38.460 -0.015 0.000 1.170 79 Y HN 0.101 nan 8.280 nan 0.000 0.517 80 G N 0.396 109.273 108.800 0.128 0.000 2.911 80 G HA2 0.058 4.017 3.960 -0.001 0.000 0.686 80 G HA3 0.058 4.017 3.960 -0.001 0.000 0.686 80 G C 0.563 175.524 174.900 0.103 0.000 1.136 80 G CA -0.529 44.624 45.100 0.089 0.000 0.764 80 G HN 0.402 nan 8.290 nan 0.000 0.626 81 A N 1.616 124.486 122.820 0.084 0.000 1.948 81 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 81 A C 2.244 179.895 177.584 0.111 0.000 1.177 81 A CA 2.445 54.539 52.037 0.095 0.000 0.636 81 A CB -0.338 18.707 19.000 0.075 0.000 0.815 81 A HN 0.831 nan 8.150 nan 0.000 0.449 82 N N -0.215 118.539 118.700 0.090 0.000 2.381 82 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 82 N C 0.658 176.207 175.510 0.064 0.000 1.025 82 N CA 1.207 54.312 53.050 0.091 0.000 0.888 82 N CB -0.172 38.355 38.487 0.066 0.000 0.965 82 N HN 0.434 nan 8.380 nan 0.000 0.438 83 D N -0.239 120.189 120.400 0.046 0.000 2.395 83 D HA 0.127 4.767 4.640 -0.001 0.000 0.213 83 D C -0.728 175.532 176.300 -0.068 0.000 1.110 83 D CA 0.107 54.092 54.000 -0.025 0.000 0.835 83 D CB 0.735 41.539 40.800 0.006 0.000 0.965 83 D HN -0.169 nan 8.370 nan 0.000 0.505 84 V N 1.003 120.933 119.914 0.026 0.000 2.656 84 V HA 0.355 4.475 4.120 -0.001 0.000 0.307 84 V C -0.681 175.551 176.094 0.230 0.000 1.051 84 V CA -1.009 61.329 62.300 0.062 0.000 0.893 84 V CB 2.124 34.037 31.823 0.149 0.000 0.999 84 V HN -0.007 nan 8.190 nan 0.000 0.426 85 W N 3.464 124.798 121.300 0.056 0.000 2.308 85 W HA 0.602 5.261 4.660 -0.000 0.000 0.311 85 W C -0.343 176.222 176.519 0.077 0.000 1.088 85 W CA -1.150 56.226 57.345 0.050 0.000 1.309 85 W CB 1.308 30.782 29.460 0.023 0.000 1.229 85 W HN 0.284 nan 8.180 nan 0.000 0.427 86 V N 4.427 124.508 119.914 0.278 0.000 2.465 86 V HA 0.299 4.418 4.120 -0.001 0.000 0.279 86 V C -0.099 176.013 176.094 0.030 0.000 1.045 86 V CA -0.531 61.869 62.300 0.166 0.000 0.938 86 V CB 1.170 33.098 31.823 0.175 0.000 0.986 86 V HN 0.379 nan 8.190 nan 0.000 0.467 87 Q N 3.264 123.017 119.800 -0.079 0.000 2.271 87 Q HA 0.643 4.982 4.340 -0.001 0.000 0.268 87 Q C -0.384 175.542 176.000 -0.123 0.000 1.021 87 Q CA -0.066 55.680 55.803 -0.095 0.000 0.802 87 Q CB 2.029 30.715 28.738 -0.088 0.000 1.282 87 Q HN 0.878 nan 8.270 nan 0.000 0.431 88 G N 1.093 109.860 108.800 -0.055 0.000 2.437 88 G HA2 0.518 4.477 3.960 -0.001 0.000 0.319 88 G HA3 0.518 4.477 3.960 -0.001 0.000 0.319 88 G C -0.925 173.960 174.900 -0.025 0.000 1.158 88 G CA -0.654 44.449 45.100 0.004 0.000 0.899 88 G HN 0.493 nan 8.290 nan 0.000 0.502 89 V N 2.029 121.940 119.914 -0.004 0.000 2.299 89 V HA 0.471 4.590 4.120 -0.001 0.000 0.255 89 V C 1.094 177.266 176.094 0.130 0.000 1.100 89 V CA 0.253 62.559 62.300 0.010 0.000 0.938 89 V CB -0.109 31.680 31.823 -0.056 0.000 1.139 89 V HN 0.904 nan 8.190 nan 0.000 0.490 90 G N 2.428 111.268 108.800 0.066 0.000 3.271 90 G HA2 0.673 4.633 3.960 -0.001 0.000 0.174 90 G HA3 0.673 4.633 3.960 -0.001 0.000 0.174 90 G C 0.817 175.748 174.900 0.052 0.000 1.385 90 G CA 0.292 45.426 45.100 0.057 0.000 0.979 90 G HN 1.126 nan 8.290 nan 0.000 0.610 91 G N 0.729 109.539 108.800 0.016 0.000 2.686 91 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.329 91 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.329 91 G C -0.058 174.854 174.900 0.020 0.000 1.187 91 G CA 1.369 46.476 45.100 0.012 0.000 0.965 91 G HN 0.825 nan 8.290 nan 0.000 0.549 92 P HA 0.060 nan 4.420 nan 0.000 0.225 92 P C 0.615 177.975 177.300 0.100 0.000 1.156 92 P CA 1.021 64.151 63.100 0.051 0.000 0.787 92 P CB 0.019 31.749 31.700 0.049 0.000 0.802 93 Y N 2.049 122.336 120.300 -0.021 0.000 2.674 93 Y HA 0.099 4.649 4.550 -0.001 0.000 0.354 93 Y C 1.255 177.144 175.900 -0.018 0.000 1.089 93 Y CA -0.534 57.552 58.100 -0.023 0.000 1.444 93 Y CB -0.459 37.980 38.460 -0.036 0.000 1.187 93 Y HN -0.211 nan 8.280 nan 0.000 0.523 94 L N 5.760 126.857 121.223 -0.211 0.000 2.375 94 L HA 0.161 4.501 4.340 -0.001 0.000 0.215 94 L C 1.604 178.226 176.870 -0.414 0.000 1.108 94 L CA 0.557 55.247 54.840 -0.249 0.000 0.830 94 L CB -0.401 41.599 42.059 -0.098 0.000 0.959 94 L HN 0.852 nan 8.230 nan 0.000 0.457 95 A N 1.149 123.563 122.820 -0.677 0.000 2.869 95 A HA -0.205 4.114 4.320 -0.001 0.000 0.280 95 A C 0.326 177.802 177.584 -0.181 0.000 1.458 95 A CA 0.861 52.575 52.037 -0.538 0.000 0.776 95 A CB -2.431 16.185 19.000 -0.640 0.000 1.028 95 A HN 0.646 nan 8.150 nan 0.000 0.547 96 D N -0.762 119.582 120.400 -0.094 0.000 2.341 96 D HA 0.372 5.012 4.640 -0.001 0.000 0.245 96 D C 1.200 177.514 176.300 0.022 0.000 1.106 96 D CA -0.182 53.803 54.000 -0.025 0.000 0.905 96 D CB 0.815 41.613 40.800 -0.002 0.000 1.202 96 D HN 0.293 nan 8.370 nan 0.000 0.426 97 L N 1.683 122.931 121.223 0.043 0.000 2.265 97 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 97 L C 2.750 179.723 176.870 0.171 0.000 1.117 97 L CA 1.301 56.192 54.840 0.084 0.000 0.782 97 L CB -0.489 41.628 42.059 0.096 0.000 0.914 97 L HN 0.623 nan 8.230 nan 0.000 0.441 98 A N -0.013 122.904 122.820 0.162 0.000 1.892 98 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 98 A C 2.483 180.228 177.584 0.268 0.000 1.188 98 A CA 2.372 54.541 52.037 0.221 0.000 0.631 98 A CB -0.788 18.280 19.000 0.114 0.000 0.822 98 A HN 0.444 nan 8.150 nan 0.000 0.447 99 S N 0.663 116.454 115.700 0.151 0.000 2.474 99 S HA -0.116 4.354 4.470 -0.001 0.000 0.235 99 S C 1.476 176.118 174.600 0.072 0.000 0.997 99 S CA 0.834 59.106 58.200 0.120 0.000 0.949 99 S CB -0.553 62.710 63.200 0.105 0.000 0.766 99 S HN 0.662 nan 8.310 nan 0.000 0.517 100 N N 0.729 119.425 118.700 -0.008 0.000 2.519 100 N HA -0.033 4.707 4.740 -0.001 0.000 0.186 100 N C 0.707 176.039 175.510 -0.297 0.000 1.062 100 N CA 0.984 53.919 53.050 -0.192 0.000 0.910 100 N CB -0.183 38.098 38.487 -0.342 0.000 0.958 100 N HN 0.439 nan 8.380 nan 0.000 0.445 101 F N 1.117 121.076 119.950 0.015 0.000 2.446 101 F HA 0.206 4.733 4.527 -0.001 0.000 0.292 101 F C 1.159 176.963 175.800 0.007 0.000 1.096 101 F CA -0.222 57.785 58.000 0.011 0.000 1.438 101 F CB -0.231 38.778 39.000 0.015 0.000 1.107 101 F HN -0.169 nan 8.300 nan 0.000 0.546 102 L N 2.205 123.526 121.223 0.164 0.000 2.573 102 L HA -0.097 4.243 4.340 -0.001 0.000 0.290 102 L C -1.175 175.729 176.870 0.056 0.000 1.247 102 L CA -0.987 53.909 54.840 0.094 0.000 0.876 102 L CB -0.185 41.915 42.059 0.069 0.000 1.123 102 L HN -0.090 nan 8.230 nan 0.000 0.505 103 P HA -0.186 nan 4.420 nan 0.000 0.218 103 P C 0.653 177.954 177.300 0.002 0.000 1.146 103 P CA 1.264 64.378 63.100 0.024 0.000 0.820 103 P CB 0.153 31.866 31.700 0.021 0.000 0.778 104 D N -2.575 117.826 120.400 0.001 0.000 2.339 104 D HA 0.118 4.758 4.640 -0.001 0.000 0.217 104 D C 1.499 177.783 176.300 -0.027 0.000 1.050 104 D CA 0.772 54.764 54.000 -0.013 0.000 0.856 104 D CB -0.121 40.674 40.800 -0.008 0.000 0.922 104 D HN 0.091 nan 8.370 nan 0.000 0.518 105 G N 0.669 109.451 108.800 -0.030 0.000 2.143 105 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.249 105 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.249 105 G C 0.549 175.428 174.900 -0.034 0.000 0.981 105 G CA 0.825 45.892 45.100 -0.056 0.000 0.665 105 G HN 0.524 nan 8.290 nan 0.000 0.528 106 T N -1.666 112.883 114.554 -0.008 0.000 2.700 106 T HA 0.560 4.909 4.350 -0.001 0.000 0.307 106 T C -0.201 174.518 174.700 0.031 0.000 1.580 106 T CA 0.936 63.045 62.100 0.015 0.000 0.992 106 T CB 1.047 69.895 68.868 -0.033 0.000 1.577 106 T HN 1.255 nan 8.240 nan 0.000 0.496 107 S N 0.912 116.649 115.700 0.062 0.000 2.549 107 S HA 0.304 4.773 4.470 -0.001 0.000 0.279 107 S C 1.797 176.414 174.600 0.028 0.000 1.321 107 S CA 0.487 58.723 58.200 0.060 0.000 1.054 107 S CB 0.504 63.763 63.200 0.098 0.000 0.899 107 S HN 0.974 nan 8.310 nan 0.000 0.497 108 S N 5.130 120.844 115.700 0.023 0.000 2.382 108 S HA -0.107 4.363 4.470 -0.001 0.000 0.228 108 S C 2.113 176.721 174.600 0.013 0.000 1.027 108 S CA 1.024 59.231 58.200 0.011 0.000 0.991 108 S CB -1.000 62.207 63.200 0.012 0.000 0.823 108 S HN 1.005 nan 8.310 nan 0.000 0.469 109 A N 2.500 125.336 122.820 0.026 0.000 1.892 109 A HA 0.086 4.405 4.320 -0.001 0.000 0.218 109 A C 2.630 180.232 177.584 0.030 0.000 1.188 109 A CA 2.354 54.409 52.037 0.030 0.000 0.631 109 A CB -1.697 17.328 19.000 0.042 0.000 0.822 109 A HN 1.019 nan 8.150 nan 0.000 0.447 110 A N -0.298 122.546 122.820 0.041 0.000 1.877 110 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 110 A C 2.139 179.673 177.584 -0.082 0.000 1.186 110 A CA 1.591 53.631 52.037 0.006 0.000 0.620 110 A CB -0.667 18.342 19.000 0.016 0.000 0.822 110 A HN 0.519 nan 8.150 nan 0.000 0.443 111 I N 0.046 120.575 120.570 -0.069 0.000 2.208 111 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 111 I C 2.290 178.396 176.117 -0.019 0.000 1.097 111 I CA 1.544 62.811 61.300 -0.056 0.000 1.363 111 I CB -0.458 37.520 38.000 -0.038 0.000 1.051 111 I HN 0.450 nan 8.210 nan 0.000 0.413 112 N N 0.067 118.763 118.700 -0.007 0.000 2.270 112 N HA -0.201 4.539 4.740 -0.001 0.000 0.181 112 N C 1.797 177.312 175.510 0.009 0.000 1.016 112 N CA 0.736 53.790 53.050 0.007 0.000 0.870 112 N CB 0.064 38.556 38.487 0.009 0.000 0.979 112 N HN 0.277 nan 8.380 nan 0.000 0.431 113 E N 1.521 121.721 120.200 0.000 0.000 2.106 113 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 113 E C 1.768 178.352 176.600 -0.026 0.000 0.984 113 E CA 1.082 57.479 56.400 -0.005 0.000 0.806 113 E CB -0.118 29.588 29.700 0.010 0.000 0.750 113 E HN 0.295 nan 8.360 nan 0.000 0.458 114 A N 0.787 123.586 122.820 -0.036 0.000 1.873 114 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 114 A C 2.205 179.849 177.584 0.101 0.000 1.186 114 A CA 1.435 53.450 52.037 -0.035 0.000 0.616 114 A CB -0.445 18.541 19.000 -0.022 0.000 0.823 114 A HN 0.175 nan 8.150 nan 0.000 0.442 115 R N -0.895 119.678 120.500 0.121 0.000 2.117 115 R HA -0.148 4.191 4.340 -0.001 0.000 0.243 115 R C 2.468 178.835 176.300 0.112 0.000 1.143 115 R CA 1.451 57.638 56.100 0.144 0.000 0.968 115 R CB -0.334 30.005 30.300 0.065 0.000 0.863 115 R HN 0.509 nan 8.270 nan 0.000 0.444 116 R N 0.974 121.505 120.500 0.053 0.000 2.092 116 R HA -0.089 4.250 4.340 -0.001 0.000 0.231 116 R C 2.148 178.458 176.300 0.016 0.000 1.119 116 R CA 1.180 57.298 56.100 0.029 0.000 0.970 116 R CB -0.128 30.177 30.300 0.008 0.000 0.864 116 R HN 0.221 nan 8.270 nan 0.000 0.440 117 L N -0.383 120.821 121.223 -0.032 0.000 2.131 117 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 117 L C 2.122 178.936 176.870 -0.094 0.000 1.087 117 L CA 0.763 55.540 54.840 -0.104 0.000 0.767 117 L CB -0.307 41.626 42.059 -0.210 0.000 0.917 117 L HN 0.099 nan 8.230 nan 0.000 0.441 118 F N 0.123 120.068 119.950 -0.008 0.000 2.102 118 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 118 F C 2.659 178.465 175.800 0.010 0.000 1.105 118 F CA 1.691 59.689 58.000 -0.003 0.000 1.239 118 F CB -1.118 37.864 39.000 -0.031 0.000 0.991 118 F HN -0.014 nan 8.300 nan 0.000 0.474 119 T N 0.877 115.545 114.554 0.191 0.000 2.746 119 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 119 T C 2.255 177.006 174.700 0.085 0.000 1.039 119 T CA 1.121 63.288 62.100 0.112 0.000 1.142 119 T CB -0.568 68.346 68.868 0.078 0.000 0.866 119 T HN 0.204 nan 8.240 nan 0.000 0.444 120 L N 0.731 121.995 121.223 0.068 0.000 2.046 120 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 120 L C 2.795 179.717 176.870 0.087 0.000 1.077 120 L CA 1.644 56.517 54.840 0.056 0.000 0.747 120 L CB -0.729 41.345 42.059 0.025 0.000 0.896 120 L HN 0.300 nan 8.230 nan 0.000 0.432 121 A N -0.023 122.857 122.820 0.101 0.000 1.933 121 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 121 A C 1.933 179.591 177.584 0.124 0.000 1.175 121 A CA 2.077 54.197 52.037 0.137 0.000 0.628 121 A CB -0.747 18.335 19.000 0.137 0.000 0.814 121 A HN 0.590 nan 8.150 nan 0.000 0.444 122 N N -0.458 118.309 118.700 0.112 0.000 2.270 122 N HA -0.110 4.629 4.740 -0.001 0.000 0.181 122 N C 1.732 177.282 175.510 0.067 0.000 1.016 122 N CA 2.195 55.296 53.050 0.085 0.000 0.870 122 N CB -0.232 38.304 38.487 0.081 0.000 0.979 122 N HN 0.538 nan 8.380 nan 0.000 0.431 123 T N -2.345 112.250 114.554 0.070 0.000 2.901 123 T HA 0.075 4.425 4.350 -0.001 0.000 0.252 123 T C 1.936 176.676 174.700 0.067 0.000 1.035 123 T CA 0.685 62.820 62.100 0.058 0.000 1.142 123 T CB -0.236 68.662 68.868 0.049 0.000 0.869 123 T HN 0.018 nan 8.240 nan 0.000 0.442 124 K N 0.492 120.947 120.400 0.092 0.000 2.025 124 K HA 0.082 4.402 4.320 -0.001 0.000 0.207 124 K C 0.162 176.835 176.600 0.121 0.000 1.049 124 K CA 0.951 57.311 56.287 0.122 0.000 0.933 124 K CB -0.019 32.587 32.500 0.177 0.000 0.714 124 K HN 0.394 nan 8.250 nan 0.000 0.438 125 c N 1.669 120.333 118.600 0.107 0.000 3.188 125 c HA 0.316 4.885 4.570 -0.001 0.000 0.230 125 c C -1.983 172.119 174.090 0.020 0.000 1.239 125 c CA -1.301 55.051 56.329 0.039 0.000 1.494 125 c CB 1.036 43.529 42.510 -0.027 0.000 1.798 125 c HN 0.372 nan 8.230 nan 0.000 0.458 126 P HA -0.050 nan 4.420 nan 0.000 0.234 126 P C 0.669 177.969 177.300 0.000 0.000 1.167 126 P CA 1.326 64.437 63.100 0.018 0.000 0.763 126 P CB 0.307 32.019 31.700 0.020 0.000 0.835 127 N N -0.447 118.241 118.700 -0.020 0.000 2.250 127 N HA 0.108 4.847 4.740 -0.001 0.000 0.190 127 N C 0.797 176.273 175.510 -0.057 0.000 1.116 127 N CA -0.028 53.002 53.050 -0.034 0.000 0.881 127 N CB 0.203 38.668 38.487 -0.036 0.000 1.006 127 N HN 0.065 nan 8.380 nan 0.000 0.491 128 A N 1.021 123.797 122.820 -0.074 0.000 2.445 128 A HA 0.557 4.877 4.320 -0.001 0.000 0.242 128 A C 0.417 177.964 177.584 -0.061 0.000 1.075 128 A CA -0.302 51.672 52.037 -0.105 0.000 0.777 128 A CB 0.182 19.096 19.000 -0.142 0.000 1.013 128 A HN 0.228 nan 8.150 nan 0.000 0.493 129 A N 2.186 124.956 122.820 -0.083 0.000 2.366 129 A HA 0.576 4.895 4.320 -0.001 0.000 0.272 129 A C -0.093 177.485 177.584 -0.010 0.000 1.135 129 A CA -0.210 51.798 52.037 -0.049 0.000 0.804 129 A CB -0.104 18.843 19.000 -0.089 0.000 1.064 129 A HN 0.722 nan 8.150 nan 0.000 0.499 130 I N 3.051 123.656 120.570 0.058 0.000 2.377 130 I HA 0.478 4.647 4.170 -0.001 0.000 0.293 130 I C -0.332 175.890 176.117 0.174 0.000 0.987 130 I CA -0.692 60.688 61.300 0.134 0.000 1.185 130 I CB 1.915 40.035 38.000 0.201 0.000 1.341 130 I HN 0.545 nan 8.210 nan 0.000 0.455 131 V N 2.534 122.582 119.914 0.223 0.000 2.876 131 V HA 0.884 5.003 4.120 -0.001 0.000 0.312 131 V C -0.339 176.003 176.094 0.414 0.000 1.085 131 V CA -0.495 61.969 62.300 0.273 0.000 0.945 131 V CB 1.624 33.565 31.823 0.197 0.000 1.017 131 V HN 0.780 nan 8.190 nan 0.000 0.428 132 S N 1.827 117.779 115.700 0.421 0.000 2.632 132 S HA 1.015 5.485 4.470 -0.001 0.000 0.289 132 S C -0.195 174.696 174.600 0.484 0.000 1.115 132 S CA -0.103 58.371 58.200 0.455 0.000 0.889 132 S CB 1.801 65.246 63.200 0.408 0.000 1.116 132 S HN 2.016 nan 8.310 nan 0.000 0.486 133 G N -1.134 107.993 108.800 0.545 0.000 2.680 133 G HA2 0.820 4.780 3.960 -0.001 0.000 0.290 133 G HA3 0.820 4.780 3.960 -0.001 0.000 0.290 133 G C -0.523 174.507 174.900 0.217 0.000 1.355 133 G CA -0.702 44.760 45.100 0.603 0.000 0.903 133 G HN 1.413 nan 8.290 nan 0.000 0.474 134 G N -1.506 107.412 108.800 0.195 0.000 2.768 134 G HA2 0.515 4.475 3.960 -0.001 0.000 0.297 134 G HA3 0.515 4.475 3.960 -0.001 0.000 0.297 134 G C -2.344 172.720 174.900 0.274 0.000 1.430 134 G CA -0.470 44.576 45.100 -0.090 0.000 1.030 134 G HN 0.913 nan 8.290 nan 0.000 0.553 135 Y N 2.698 123.030 120.300 0.053 0.000 2.332 135 Y HA 0.621 5.171 4.550 -0.001 0.000 0.326 135 Y C 0.693 176.698 175.900 0.174 0.000 0.978 135 Y CA -0.135 58.130 58.100 0.274 0.000 1.205 135 Y CB 1.286 40.022 38.460 0.460 0.000 1.131 135 Y HN 1.217 nan 8.280 nan 0.000 0.462 136 S N 2.742 118.520 115.700 0.131 0.000 4.151 136 S HA -0.394 4.075 4.470 -0.001 0.000 0.617 136 S C 1.629 176.219 174.600 -0.018 0.000 1.878 136 S CA 1.907 60.073 58.200 -0.057 0.000 4.245 136 S CB -1.443 61.523 63.200 -0.389 0.000 0.205 136 S HN 0.928 nan 8.310 nan 0.000 0.468 137 Q N 0.997 120.767 119.800 -0.051 0.000 2.135 137 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 137 Q C 2.182 178.170 176.000 -0.020 0.000 0.981 137 Q CA 2.034 57.839 55.803 0.003 0.000 0.856 137 Q CB -1.026 27.760 28.738 0.080 0.000 0.902 137 Q HN 0.788 nan 8.270 nan 0.000 0.425 138 G N 0.191 108.978 108.800 -0.022 0.000 2.503 138 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.221 138 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.221 138 G C 1.468 176.284 174.900 -0.140 0.000 1.131 138 G CA 1.702 46.712 45.100 -0.151 0.000 0.756 138 G HN 0.606 nan 8.290 nan 0.000 0.572 139 T N -0.990 113.550 114.554 -0.024 0.000 2.833 139 T HA 0.157 4.506 4.350 -0.001 0.000 0.269 139 T C 2.463 177.200 174.700 0.063 0.000 1.054 139 T CA 1.850 63.955 62.100 0.008 0.000 1.135 139 T CB -0.288 68.670 68.868 0.149 0.000 0.869 139 T HN 0.399 nan 8.240 nan 0.000 0.466 140 A N 0.880 123.728 122.820 0.048 0.000 1.930 140 A HA 0.252 4.572 4.320 -0.001 0.000 0.215 140 A C 2.595 180.142 177.584 -0.062 0.000 1.176 140 A CA 1.022 53.076 52.037 0.028 0.000 0.632 140 A CB -0.797 18.198 19.000 -0.009 0.000 0.819 140 A HN 0.407 nan 8.150 nan 0.000 0.445 141 V N 0.175 119.986 119.914 -0.171 0.000 2.392 141 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 141 V C 2.679 178.687 176.094 -0.144 0.000 1.059 141 V CA 2.092 64.239 62.300 -0.255 0.000 1.051 141 V CB -0.694 30.807 31.823 -0.537 0.000 0.658 141 V HN 0.500 nan 8.190 nan 0.000 0.455 142 M N -0.395 119.136 119.600 -0.115 0.000 2.098 142 M HA -0.021 4.459 4.480 -0.001 0.000 0.262 142 M C 2.530 178.778 176.300 -0.085 0.000 1.072 142 M CA 2.109 57.367 55.300 -0.071 0.000 1.133 142 M CB -1.501 31.045 32.600 -0.090 0.000 1.344 142 M HN 0.376 nan 8.290 nan 0.000 0.414 143 A N 0.621 123.414 122.820 -0.046 0.000 1.892 143 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 143 A C 2.405 179.977 177.584 -0.020 0.000 1.188 143 A CA 2.364 54.405 52.037 0.007 0.000 0.631 143 A CB -1.593 17.521 19.000 0.191 0.000 0.822 143 A HN 0.549 nan 8.150 nan 0.000 0.447 144 G N -0.515 108.272 108.800 -0.023 0.000 2.418 144 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 144 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 144 G C 1.998 176.870 174.900 -0.046 0.000 1.158 144 G CA 1.907 46.988 45.100 -0.031 0.000 0.771 144 G HN 0.866 nan 8.290 nan 0.000 0.545 145 S N 0.535 116.204 115.700 -0.052 0.000 2.362 145 S HA 0.059 4.529 4.470 -0.001 0.000 0.221 145 S C 2.354 176.877 174.600 -0.127 0.000 1.032 145 S CA 0.823 59.000 58.200 -0.038 0.000 0.973 145 S CB -0.394 62.843 63.200 0.062 0.000 0.849 145 S HN 0.305 nan 8.310 nan 0.000 0.465 146 I N 3.230 123.662 120.570 -0.230 0.000 2.226 146 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 146 I C 3.062 179.034 176.117 -0.242 0.000 1.100 146 I CA 1.420 62.469 61.300 -0.419 0.000 1.374 146 I CB -0.856 36.771 38.000 -0.622 0.000 1.057 146 I HN 0.515 nan 8.210 nan 0.000 0.413 147 S N 1.167 116.788 115.700 -0.132 0.000 2.374 147 S HA -0.170 4.299 4.470 -0.001 0.000 0.227 147 S C 1.867 176.440 174.600 -0.045 0.000 1.037 147 S CA 1.351 59.519 58.200 -0.052 0.000 1.024 147 S CB -1.303 61.884 63.200 -0.020 0.000 0.861 147 S HN 0.506 nan 8.310 nan 0.000 0.456 148 G N 0.967 109.734 108.800 -0.054 0.000 3.496 148 G HA2 0.527 4.486 3.960 -0.001 0.000 0.273 148 G HA3 0.527 4.486 3.960 -0.001 0.000 0.273 148 G C -0.111 174.761 174.900 -0.046 0.000 1.279 148 G CA -0.482 44.596 45.100 -0.038 0.000 1.041 148 G HN 0.423 nan 8.290 nan 0.000 0.539 149 L N 1.195 122.374 121.223 -0.075 0.000 2.344 149 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 149 L C 1.011 177.854 176.870 -0.045 0.000 1.035 149 L CA -0.837 53.956 54.840 -0.079 0.000 0.807 149 L CB 1.962 43.917 42.059 -0.172 0.000 1.237 149 L HN 0.248 nan 8.230 nan 0.000 0.442 150 S N -0.022 115.662 115.700 -0.027 0.000 2.596 150 S HA 0.074 4.544 4.470 -0.001 0.000 0.260 150 S C 1.047 175.645 174.600 -0.004 0.000 1.336 150 S CA -0.267 57.928 58.200 -0.010 0.000 0.993 150 S CB 1.076 64.275 63.200 -0.002 0.000 0.923 150 S HN 0.688 nan 8.310 nan 0.000 0.567 151 T N 0.906 115.463 114.554 0.004 0.000 2.684 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 151 T C 1.981 176.689 174.700 0.014 0.000 1.036 151 T CA 2.016 64.123 62.100 0.011 0.000 1.148 151 T CB -1.009 67.863 68.868 0.007 0.000 0.863 151 T HN 0.850 nan 8.240 nan 0.000 0.436 152 T N 1.036 115.597 114.554 0.011 0.000 2.833 152 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 152 T C 1.909 176.620 174.700 0.018 0.000 1.054 152 T CA 0.844 62.952 62.100 0.014 0.000 1.135 152 T CB -0.537 68.339 68.868 0.013 0.000 0.869 152 T HN 0.364 nan 8.240 nan 0.000 0.466 153 I N 0.063 120.640 120.570 0.011 0.000 2.333 153 I HA -0.020 4.149 4.170 -0.001 0.000 0.246 153 I C 2.668 178.778 176.117 -0.012 0.000 1.106 153 I CA 1.080 62.383 61.300 0.005 0.000 1.411 153 I CB -0.186 37.809 38.000 -0.009 0.000 1.082 153 I HN 0.124 nan 8.210 nan 0.000 0.420 154 K N 0.551 120.946 120.400 -0.009 0.000 2.209 154 K HA -0.213 4.106 4.320 -0.001 0.000 0.204 154 K C 1.746 178.440 176.600 0.156 0.000 1.048 154 K CA 1.642 57.968 56.287 0.064 0.000 0.940 154 K CB -0.347 32.237 32.500 0.140 0.000 0.729 154 K HN 0.270 nan 8.250 nan 0.000 0.451 155 N N 0.826 119.574 118.700 0.080 0.000 2.396 155 N HA -0.151 4.589 4.740 -0.001 0.000 0.180 155 N C 1.729 177.276 175.510 0.061 0.000 1.028 155 N CA 0.677 53.764 53.050 0.060 0.000 0.893 155 N CB 0.235 38.737 38.487 0.026 0.000 0.967 155 N HN 0.151 nan 8.380 nan 0.000 0.440 156 Q N -0.327 119.511 119.800 0.063 0.000 2.354 156 Q HA 0.131 4.471 4.340 -0.001 0.000 0.203 156 Q C -0.284 175.771 176.000 0.093 0.000 0.933 156 Q CA 0.190 56.030 55.803 0.062 0.000 0.901 156 Q CB 0.339 29.112 28.738 0.059 0.000 1.007 156 Q HN 0.432 nan 8.270 nan 0.000 0.495 157 I N 2.477 123.117 120.570 0.117 0.000 2.347 157 I HA -0.029 4.140 4.170 -0.001 0.000 0.294 157 I C 0.809 177.059 176.117 0.220 0.000 1.090 157 I CA -0.161 61.233 61.300 0.157 0.000 1.314 157 I CB 0.798 38.810 38.000 0.020 0.000 1.423 157 I HN -0.121 nan 8.210 nan 0.000 0.503 158 K N 4.487 124.980 120.400 0.156 0.000 2.305 158 K HA 0.245 4.564 4.320 -0.001 0.000 0.199 158 K C 0.772 177.437 176.600 0.109 0.000 1.047 158 K CA 0.134 56.477 56.287 0.093 0.000 0.976 158 K CB 0.320 32.830 32.500 0.016 0.000 0.765 158 K HN 0.750 nan 8.250 nan 0.000 0.474 159 G N 0.201 109.126 108.800 0.209 0.000 2.768 159 G HA2 0.460 4.419 3.960 -0.001 0.000 0.297 159 G HA3 0.460 4.419 3.960 -0.001 0.000 0.297 159 G C -1.593 173.542 174.900 0.392 0.000 1.430 159 G CA -0.502 44.775 45.100 0.296 0.000 1.030 159 G HN -0.132 nan 8.290 nan 0.000 0.553 160 V N 1.251 121.446 119.914 0.468 0.000 2.588 160 V HA 0.747 4.866 4.120 -0.001 0.000 0.304 160 V C 0.049 176.222 176.094 0.132 0.000 1.042 160 V CA -0.897 61.561 62.300 0.264 0.000 0.877 160 V CB 1.708 33.604 31.823 0.121 0.000 0.996 160 V HN 1.191 nan 8.190 nan 0.000 0.425 161 V N 3.397 123.348 119.914 0.062 0.000 2.487 161 V HA 0.732 4.851 4.120 -0.001 0.000 0.298 161 V C -0.813 175.062 176.094 -0.365 0.000 1.028 161 V CA -0.640 61.547 62.300 -0.187 0.000 0.860 161 V CB 1.548 33.361 31.823 -0.017 0.000 0.991 161 V HN 0.671 nan 8.190 nan 0.000 0.427 162 L N 5.392 126.274 121.223 -0.568 0.000 2.319 162 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 162 L C -1.103 175.470 176.870 -0.494 0.000 1.005 162 L CA -0.231 54.327 54.840 -0.471 0.000 0.828 162 L CB 1.536 43.274 42.059 -0.536 0.000 1.227 162 L HN 0.573 nan 8.230 nan 0.000 0.415 163 F N 1.220 121.193 119.950 0.040 0.000 2.385 163 F HA 0.536 5.062 4.527 -0.001 0.000 0.360 163 F C 1.164 176.831 175.800 -0.221 0.000 1.122 163 F CA -0.796 57.056 58.000 -0.245 0.000 1.090 163 F CB 1.553 40.407 39.000 -0.243 0.000 1.150 163 F HN 0.691 nan 8.300 nan 0.000 0.472 164 G N 2.330 110.952 108.800 -0.297 0.000 2.353 164 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.294 164 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.294 164 G C -0.584 174.439 174.900 0.205 0.000 1.077 164 G CA -0.752 44.411 45.100 0.105 0.000 1.098 164 G HN 0.656 nan 8.290 nan 0.000 0.511 165 Y N 2.246 122.545 120.300 -0.003 0.000 2.784 165 Y HA 0.245 4.794 4.550 -0.001 0.000 0.355 165 Y C 2.185 178.069 175.900 -0.026 0.000 1.198 165 Y CA 0.215 58.297 58.100 -0.029 0.000 1.588 165 Y CB -0.126 38.294 38.460 -0.068 0.000 1.220 165 Y HN 0.543 nan 8.280 nan 0.000 0.517 166 T N 0.889 115.468 114.554 0.042 0.000 2.946 166 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 166 T C 0.764 175.292 174.700 -0.287 0.000 1.104 166 T CA 1.202 63.233 62.100 -0.114 0.000 1.114 166 T CB -0.005 68.811 68.868 -0.086 0.000 0.867 166 T HN 0.383 nan 8.240 nan 0.000 0.513 167 K N 1.019 121.038 120.400 -0.636 0.000 3.045 167 K HA 0.347 4.666 4.320 -0.001 0.000 0.211 167 K C 0.701 176.687 176.600 -1.024 0.000 1.141 167 K CA -0.273 55.575 56.287 -0.731 0.000 1.036 167 K CB 0.359 32.520 32.500 -0.566 0.000 0.851 167 K HN 0.180 nan 8.250 nan 0.000 0.462 168 N N 1.167 119.431 118.700 -0.725 0.000 2.018 168 N HA -0.178 4.561 4.740 -0.001 0.000 0.196 168 N C 1.380 176.744 175.510 -0.243 0.000 1.043 168 N CA 1.610 54.442 53.050 -0.364 0.000 0.856 168 N CB 0.082 38.469 38.487 -0.167 0.000 1.042 168 N HN 0.090 nan 8.380 nan 0.000 0.423 169 L N 0.580 121.677 121.223 -0.210 0.000 2.044 169 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 169 L C 2.285 179.079 176.870 -0.126 0.000 1.075 169 L CA 1.447 56.203 54.840 -0.140 0.000 0.747 169 L CB -1.074 40.920 42.059 -0.108 0.000 0.903 169 L HN 0.234 nan 8.230 nan 0.000 0.435 170 Q N -0.563 119.145 119.800 -0.155 0.000 2.181 170 Q HA -0.135 4.205 4.340 -0.001 0.000 0.205 170 Q C 1.085 177.022 176.000 -0.105 0.000 0.980 170 Q CA 1.377 57.108 55.803 -0.120 0.000 0.862 170 Q CB -0.176 28.486 28.738 -0.127 0.000 0.905 170 Q HN 0.385 nan 8.270 nan 0.000 0.429 171 N N -0.665 117.951 118.700 -0.141 0.000 2.204 171 N HA 0.115 4.855 4.740 -0.001 0.000 0.219 171 N C -0.753 174.748 175.510 -0.015 0.000 1.151 171 N CA -0.026 52.989 53.050 -0.059 0.000 0.867 171 N CB 0.885 39.364 38.487 -0.012 0.000 1.043 171 N HN -0.010 nan 8.380 nan 0.000 0.516 172 L N -0.201 120.996 121.223 -0.045 0.000 3.717 172 L HA -0.208 4.131 4.340 -0.001 0.000 0.411 172 L C 1.227 178.099 176.870 0.004 0.000 1.233 172 L CA 1.130 55.955 54.840 -0.025 0.000 0.917 172 L CB -2.538 39.512 42.059 -0.015 0.000 1.902 172 L HN 0.449 nan 8.230 nan 0.000 0.894 173 G N -0.813 108.007 108.800 0.033 0.000 2.179 173 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 173 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 173 G C 0.545 175.517 174.900 0.121 0.000 0.977 173 G CA 1.016 46.164 45.100 0.080 0.000 0.641 173 G HN 0.886 nan 8.290 nan 0.000 0.533 174 R N -0.938 119.658 120.500 0.161 0.000 2.987 174 R HA 0.821 5.160 4.340 -0.001 0.000 0.248 174 R C -0.682 175.720 176.300 0.170 0.000 1.264 174 R CA -1.221 54.940 56.100 0.101 0.000 1.026 174 R CB 0.973 31.296 30.300 0.038 0.000 1.286 174 R HN 0.191 nan 8.270 nan 0.000 0.483 175 I N 2.002 122.631 120.570 0.099 0.000 2.331 175 I HA 0.318 4.487 4.170 -0.001 0.000 0.292 175 I C -2.135 174.050 176.117 0.113 0.000 0.998 175 I CA -2.611 58.757 61.300 0.112 0.000 1.267 175 I CB 1.824 39.871 38.000 0.079 0.000 1.386 175 I HN 0.349 nan 8.210 nan 0.000 0.476 176 P HA 0.146 nan 4.420 nan 0.000 0.271 176 P C -0.458 176.882 177.300 0.067 0.000 1.216 176 P CA 0.057 63.193 63.100 0.059 0.000 0.771 176 P CB 0.322 32.045 31.700 0.037 0.000 0.864 177 N N -0.580 118.156 118.700 0.061 0.000 2.782 177 N HA -0.228 4.512 4.740 -0.001 0.000 0.251 177 N C -0.632 174.966 175.510 0.145 0.000 1.101 177 N CA 0.975 54.065 53.050 0.067 0.000 0.764 177 N CB -1.915 36.598 38.487 0.043 0.000 1.122 177 N HN 0.425 nan 8.380 nan 0.000 0.561 178 F N 0.832 120.755 119.950 -0.046 0.000 2.578 178 F HA 0.401 4.928 4.527 -0.000 0.000 0.311 178 F C 0.043 175.819 175.800 -0.040 0.000 1.094 178 F CA -0.997 56.970 58.000 -0.054 0.000 0.923 178 F CB 1.372 40.327 39.000 -0.075 0.000 1.230 178 F HN -0.191 nan 8.300 nan 0.000 0.450 179 E N 1.823 121.605 120.200 -0.697 0.000 2.413 179 E HA 0.021 4.370 4.350 -0.001 0.000 0.263 179 E C 0.917 177.278 176.600 -0.398 0.000 1.015 179 E CA 0.810 56.925 56.400 -0.476 0.000 0.916 179 E CB 1.556 30.974 29.700 -0.471 0.000 0.947 179 E HN 0.824 nan 8.360 nan 0.000 0.440 180 T N -0.903 113.537 114.554 -0.189 0.000 3.043 180 T HA -0.096 4.254 4.350 -0.001 0.000 0.263 180 T C 1.589 176.237 174.700 -0.086 0.000 1.094 180 T CA 1.062 63.095 62.100 -0.113 0.000 1.127 180 T CB 0.010 68.833 68.868 -0.074 0.000 0.905 180 T HN 0.295 nan 8.240 nan 0.000 0.490 181 S N 0.436 116.085 115.700 -0.084 0.000 2.522 181 S HA 0.194 4.663 4.470 -0.001 0.000 0.227 181 S C 1.700 176.355 174.600 0.092 0.000 0.986 181 S CA 0.005 58.206 58.200 0.001 0.000 0.929 181 S CB -0.358 62.831 63.200 -0.019 0.000 0.769 181 S HN 0.511 nan 8.310 nan 0.000 0.529 182 K N 1.062 121.445 120.400 -0.027 0.000 2.417 182 K HA 0.224 4.543 4.320 -0.001 0.000 0.196 182 K C -0.571 176.236 176.600 0.345 0.000 1.023 182 K CA 0.156 56.479 56.287 0.060 0.000 1.122 182 K CB 0.486 32.757 32.500 -0.383 0.000 0.850 182 K HN 0.281 nan 8.250 nan 0.000 0.521 183 T N 0.124 114.792 114.554 0.190 0.000 2.886 183 T HA 0.287 4.636 4.350 -0.001 0.000 0.292 183 T C -1.416 173.047 174.700 -0.396 0.000 1.012 183 T CA -0.714 61.390 62.100 0.006 0.000 0.982 183 T CB 2.179 71.059 68.868 0.021 0.000 1.018 183 T HN -0.046 nan 8.240 nan 0.000 0.451 184 E N 1.944 121.741 120.200 -0.671 0.000 2.244 184 E HA 0.562 4.911 4.350 -0.001 0.000 0.260 184 E C -1.498 174.562 176.600 -0.900 0.000 0.884 184 E CA -0.568 55.248 56.400 -0.974 0.000 0.777 184 E CB 1.185 29.997 29.700 -1.481 0.000 1.197 184 E HN 0.345 nan 8.360 nan 0.000 0.416 185 V N 5.804 125.255 119.914 -0.771 0.000 2.334 185 V HA 0.316 4.436 4.120 -0.001 0.000 0.281 185 V C -0.971 174.755 176.094 -0.614 0.000 1.016 185 V CA -0.641 61.295 62.300 -0.608 0.000 0.832 185 V CB 0.329 31.965 31.823 -0.312 0.000 0.999 185 V HN 0.611 nan 8.190 nan 0.000 0.439 186 Y N 3.036 123.196 120.300 -0.232 0.000 2.350 186 Y HA 0.510 5.059 4.550 -0.001 0.000 0.340 186 Y C 0.425 176.346 175.900 0.033 0.000 1.006 186 Y CA -0.499 57.573 58.100 -0.048 0.000 1.166 186 Y CB 1.218 39.716 38.460 0.063 0.000 1.168 186 Y HN 0.501 nan 8.280 nan 0.000 0.502 187 c N 3.372 122.148 118.600 0.293 0.000 2.381 187 c HA 0.245 4.814 4.570 -0.001 0.000 0.328 187 c C -0.157 174.153 174.090 0.366 0.000 1.190 187 c CA -1.067 55.462 56.329 0.334 0.000 1.369 187 c CB 0.443 43.043 42.510 0.150 0.000 2.029 187 c HN 0.841 nan 8.230 nan 0.000 0.448 188 D N 1.718 122.393 120.400 0.458 0.000 2.341 188 D HA 0.271 4.910 4.640 -0.001 0.000 0.245 188 D C 1.603 178.033 176.300 0.216 0.000 1.106 188 D CA -0.331 53.794 54.000 0.208 0.000 0.905 188 D CB 0.789 41.577 40.800 -0.021 0.000 1.202 188 D HN 0.576 nan 8.370 nan 0.000 0.426 189 I N 0.581 121.253 120.570 0.170 0.000 2.335 189 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 189 I C 1.655 177.930 176.117 0.264 0.000 1.129 189 I CA 1.158 62.597 61.300 0.232 0.000 1.402 189 I CB -0.560 37.533 38.000 0.155 0.000 1.069 189 I HN 0.269 nan 8.210 nan 0.000 0.424 190 A N 0.279 123.194 122.820 0.158 0.000 2.123 190 A HA -0.071 4.248 4.320 -0.001 0.000 0.214 190 A C 0.979 178.648 177.584 0.141 0.000 1.152 190 A CA 0.458 52.562 52.037 0.112 0.000 0.728 190 A CB -0.450 18.586 19.000 0.061 0.000 0.814 190 A HN 0.435 nan 8.150 nan 0.000 0.464 191 D N 0.388 120.922 120.400 0.224 0.000 2.344 191 D HA 0.457 5.097 4.640 -0.001 0.000 0.253 191 D C 1.135 177.582 176.300 0.246 0.000 1.255 191 D CA 0.567 54.719 54.000 0.253 0.000 0.894 191 D CB 1.144 42.170 40.800 0.377 0.000 1.067 191 D HN 0.155 nan 8.370 nan 0.000 0.492 192 A N 3.355 126.199 122.820 0.041 0.000 2.014 192 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 192 A C 2.133 179.642 177.584 -0.125 0.000 1.163 192 A CA 1.238 53.151 52.037 -0.207 0.000 0.652 192 A CB -0.478 18.132 19.000 -0.651 0.000 0.808 192 A HN 0.594 nan 8.150 nan 0.000 0.449 193 V N -3.619 116.243 119.914 -0.087 0.000 3.241 193 V HA -0.151 3.969 4.120 -0.001 0.000 0.269 193 V C 1.676 177.775 176.094 0.008 0.000 1.151 193 V CA 1.492 63.741 62.300 -0.085 0.000 1.158 193 V CB -1.825 29.961 31.823 -0.061 0.000 0.764 193 V HN 0.501 nan 8.190 nan 0.000 0.508 194 c N 0.018 118.701 118.600 0.138 0.000 2.613 194 c HA 0.339 4.908 4.570 -0.001 0.000 0.273 194 c C 1.381 175.419 174.090 -0.088 0.000 1.304 194 c CA 0.024 56.373 56.329 0.034 0.000 1.702 194 c CB -1.936 40.601 42.510 0.046 0.000 1.792 194 c HN 0.710 nan 8.230 nan 0.000 0.588 195 Y N -0.212 120.032 120.300 -0.093 0.000 2.612 195 Y HA 0.366 4.915 4.550 -0.001 0.000 0.250 195 Y C 1.757 177.605 175.900 -0.087 0.000 1.175 195 Y CA 0.398 58.453 58.100 -0.075 0.000 1.205 195 Y CB -0.188 38.236 38.460 -0.060 0.000 1.201 195 Y HN 0.262 nan 8.280 nan 0.000 0.532 196 G N 0.023 108.822 108.800 -0.002 0.000 2.159 196 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.256 196 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.256 196 G C 0.424 175.300 174.900 -0.040 0.000 0.977 196 G CA 0.685 45.761 45.100 -0.041 0.000 0.652 196 G HN 0.408 nan 8.290 nan 0.000 0.531 197 T N -1.022 113.493 114.554 -0.065 0.000 2.676 197 T HA 0.830 5.180 4.350 -0.001 0.000 0.269 197 T C -1.226 173.340 174.700 -0.223 0.000 0.952 197 T CA -0.363 61.684 62.100 -0.090 0.000 1.040 197 T CB 1.170 70.019 68.868 -0.032 0.000 1.352 197 T HN 0.664 nan 8.240 nan 0.000 0.554 198 L N 1.765 122.853 121.223 -0.225 0.000 2.543 198 L HA 0.624 4.964 4.340 -0.001 0.000 0.265 198 L C -1.658 175.211 176.870 -0.003 0.000 0.945 198 L CA -0.803 53.878 54.840 -0.265 0.000 0.869 198 L CB 1.889 43.768 42.059 -0.301 0.000 1.294 198 L HN 0.537 nan 8.230 nan 0.000 0.405 199 F N 2.673 122.631 119.950 0.013 0.000 2.599 199 F HA 0.735 5.261 4.527 -0.001 0.000 0.311 199 F C 0.099 175.914 175.800 0.024 0.000 1.076 199 F CA -1.988 56.035 58.000 0.037 0.000 0.937 199 F CB 1.281 40.300 39.000 0.032 0.000 1.282 199 F HN 0.287 nan 8.300 nan 0.000 0.460 200 I N 1.984 122.674 120.570 0.201 0.000 6.123 200 I HA -0.112 4.058 4.170 -0.001 0.000 0.126 200 I C -1.491 174.728 176.117 0.170 0.000 1.821 200 I CA 0.193 61.608 61.300 0.192 0.000 2.037 200 I CB -0.844 37.284 38.000 0.214 0.000 3.441 200 I HN 0.592 nan 8.210 nan 0.000 0.169 201 L N 6.338 127.636 121.223 0.126 0.000 3.992 201 L HA 0.482 4.821 4.340 -0.001 0.000 0.266 201 L C -2.394 174.517 176.870 0.068 0.000 1.014 201 L CA -0.587 54.301 54.840 0.081 0.000 1.217 201 L CB 0.815 42.923 42.059 0.082 0.000 1.997 201 L HN 0.059 nan 8.230 nan 0.000 0.604 202 P HA 0.521 nan 4.420 nan 0.000 0.261 202 P C -0.875 176.419 177.300 -0.010 0.000 1.173 202 P CA 0.199 63.309 63.100 0.017 0.000 0.760 202 P CB 0.768 32.466 31.700 -0.004 0.000 0.783 203 A N 2.428 125.245 122.820 -0.005 0.000 2.604 203 A HA 0.425 4.745 4.320 -0.001 0.000 0.295 203 A C -0.764 176.822 177.584 0.003 0.000 1.067 203 A CA -0.790 51.226 52.037 -0.036 0.000 0.683 203 A CB 0.809 19.851 19.000 0.070 0.000 1.281 203 A HN 0.603 nan 8.150 nan 0.000 0.407 204 H N 0.899 120.040 119.070 0.119 0.000 3.004 204 H HA 0.104 4.659 4.556 -0.001 0.000 0.316 204 H C 0.030 175.472 175.328 0.190 0.000 1.014 204 H CA 0.609 56.739 56.048 0.136 0.000 1.454 204 H CB 0.237 30.043 29.762 0.073 0.000 1.472 204 H HN 0.564 nan 8.280 nan 0.000 0.571 205 F N 4.052 124.133 119.950 0.219 0.000 2.580 205 F HA -0.119 4.408 4.527 -0.001 0.000 0.398 205 F C 0.337 176.157 175.800 0.033 0.000 1.023 205 F CA 0.044 58.149 58.000 0.175 0.000 1.188 205 F CB 0.126 39.199 39.000 0.121 0.000 1.005 205 F HN 0.486 nan 8.300 nan 0.000 0.546 206 L N 6.798 127.726 121.223 -0.492 0.000 2.592 206 L HA 0.004 4.344 4.340 -0.001 0.000 0.227 206 L C -0.042 176.050 176.870 -1.298 0.000 1.127 206 L CA 0.233 54.570 54.840 -0.838 0.000 0.884 206 L CB -0.379 41.185 42.059 -0.825 0.000 1.065 206 L HN 0.621 nan 8.230 nan 0.000 0.457 207 Y N -1.672 117.892 120.300 -1.228 0.000 2.699 207 Y HA 0.190 4.739 4.550 -0.001 0.000 0.282 207 Y C 1.676 177.080 175.900 -0.826 0.000 1.058 207 Y CA -0.497 57.088 58.100 -0.859 0.000 1.194 207 Y CB 0.171 38.319 38.460 -0.520 0.000 1.193 207 Y HN -0.012 nan 8.280 nan 0.000 0.562 208 Q N 1.201 120.611 119.800 -0.649 0.000 1.967 208 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 208 Q C 2.313 178.225 176.000 -0.147 0.000 0.985 208 Q CA 2.997 58.661 55.803 -0.232 0.000 0.839 208 Q CB -0.383 28.270 28.738 -0.141 0.000 0.906 208 Q HN 0.512 nan 8.270 nan 0.000 0.423 209 T N -1.877 112.584 114.554 -0.154 0.000 2.857 209 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 209 T C 1.433 176.064 174.700 -0.116 0.000 1.048 209 T CA 1.148 63.185 62.100 -0.105 0.000 1.139 209 T CB -0.489 68.327 68.868 -0.086 0.000 0.874 209 T HN 0.187 nan 8.240 nan 0.000 0.455 210 D N 2.156 122.462 120.400 -0.157 0.000 2.116 210 D HA -0.063 4.577 4.640 -0.001 0.000 0.193 210 D C 2.412 178.597 176.300 -0.191 0.000 0.998 210 D CA 1.731 55.582 54.000 -0.248 0.000 0.836 210 D CB -0.597 40.055 40.800 -0.248 0.000 0.951 210 D HN 0.594 nan 8.370 nan 0.000 0.449 211 A N 0.404 123.101 122.820 -0.204 0.000 1.968 211 A HA 0.107 4.426 4.320 -0.001 0.000 0.217 211 A C 2.198 179.730 177.584 -0.088 0.000 1.169 211 A CA 1.810 53.710 52.037 -0.228 0.000 0.638 211 A CB -0.278 18.488 19.000 -0.390 0.000 0.812 211 A HN 0.240 nan 8.150 nan 0.000 0.446 212 A N -1.121 121.655 122.820 -0.074 0.000 1.984 212 A HA 0.320 4.640 4.320 -0.001 0.000 0.214 212 A C 1.931 179.500 177.584 -0.025 0.000 1.173 212 A CA 1.513 53.523 52.037 -0.044 0.000 0.673 212 A CB -0.168 18.808 19.000 -0.040 0.000 0.830 212 A HN 0.320 nan 8.150 nan 0.000 0.453 213 V N -1.433 118.466 119.914 -0.025 0.000 2.939 213 V HA 0.176 4.296 4.120 -0.001 0.000 0.228 213 V C 2.788 178.901 176.094 0.032 0.000 1.162 213 V CA 0.902 63.200 62.300 -0.002 0.000 1.222 213 V CB -1.043 30.774 31.823 -0.009 0.000 1.053 213 V HN 0.419 nan 8.190 nan 0.000 0.504 214 A N 0.538 123.368 122.820 0.016 0.000 1.858 214 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 214 A C 2.346 180.062 177.584 0.220 0.000 1.190 214 A CA 2.554 54.646 52.037 0.092 0.000 0.617 214 A CB -1.003 18.014 19.000 0.029 0.000 0.827 214 A HN 0.616 nan 8.150 nan 0.000 0.443 215 A N 0.086 123.024 122.820 0.197 0.000 1.858 215 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 215 A C 0.234 177.991 177.584 0.288 0.000 1.190 215 A CA 1.847 54.103 52.037 0.365 0.000 0.617 215 A CB -1.750 17.544 19.000 0.490 0.000 0.827 215 A HN 0.449 nan 8.150 nan 0.000 0.443 216 P HA -0.153 nan 4.420 nan 0.000 0.219 216 P C 1.676 179.041 177.300 0.108 0.000 1.146 216 P CA 1.087 64.247 63.100 0.101 0.000 0.808 216 P CB -0.138 31.582 31.700 0.033 0.000 0.779 217 R N -1.443 119.137 120.500 0.134 0.000 2.062 217 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 217 R C 2.183 178.579 176.300 0.161 0.000 1.128 217 R CA 1.209 57.380 56.100 0.119 0.000 0.960 217 R CB -1.027 29.346 30.300 0.122 0.000 0.855 217 R HN 0.147 nan 8.270 nan 0.000 0.432 218 F N 1.718 121.724 119.950 0.092 0.000 2.046 218 F HA -0.223 4.303 4.527 -0.001 0.000 0.297 218 F C 2.053 177.901 175.800 0.080 0.000 1.123 218 F CA 1.576 59.628 58.000 0.086 0.000 1.199 218 F CB -0.548 38.519 39.000 0.111 0.000 0.972 218 F HN -0.054 nan 8.300 nan 0.000 0.474 219 L N 0.028 121.324 121.223 0.122 0.000 2.013 219 L HA -0.303 4.037 4.340 -0.001 0.000 0.212 219 L C 2.670 179.535 176.870 -0.009 0.000 1.073 219 L CA 2.044 56.894 54.840 0.017 0.000 0.753 219 L CB -1.086 41.055 42.059 0.136 0.000 0.890 219 L HN 0.338 nan 8.230 nan 0.000 0.432 220 Q N -0.154 119.681 119.800 0.060 0.000 2.077 220 Q HA -0.266 4.073 4.340 -0.001 0.000 0.206 220 Q C 2.273 178.281 176.000 0.012 0.000 0.989 220 Q CA 2.082 57.938 55.803 0.087 0.000 0.853 220 Q CB -0.095 28.659 28.738 0.026 0.000 0.907 220 Q HN 0.544 nan 8.270 nan 0.000 0.418 221 A N 0.984 123.770 122.820 -0.057 0.000 1.902 221 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 221 A C 2.009 179.504 177.584 -0.148 0.000 1.181 221 A CA 1.422 53.404 52.037 -0.092 0.000 0.623 221 A CB -0.449 18.496 19.000 -0.091 0.000 0.818 221 A HN 0.297 nan 8.150 nan 0.000 0.443 222 R N -0.485 119.848 120.500 -0.277 0.000 2.148 222 R HA 0.044 4.383 4.340 -0.001 0.000 0.223 222 R C 1.915 178.134 176.300 -0.134 0.000 1.088 222 R CA 1.114 57.052 56.100 -0.271 0.000 0.985 222 R CB -0.712 29.318 30.300 -0.450 0.000 0.880 222 R HN 0.632 nan 8.270 nan 0.000 0.451 223 I N 0.371 120.891 120.570 -0.083 0.000 2.202 223 I HA -0.107 4.063 4.170 -0.001 0.000 0.242 223 I C 1.284 177.381 176.117 -0.033 0.000 1.091 223 I CA 1.140 62.411 61.300 -0.048 0.000 1.368 223 I CB -0.529 37.449 38.000 -0.038 0.000 1.058 223 I HN 0.296 nan 8.210 nan 0.000 0.410 224 G N 0.000 108.799 108.800 -0.002 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.103 45.100 0.006 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925