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 2wzw_1_A DATA FIRST_RESID 13 DATA SEQUENCE DLAQAAERLI KGRRAVRAFR PDEVPEETXR AVFELAGHAP SNSNTQPWHV DATA SEQUENCE EVVSGAARDR LAEALVTAHA EERVTVDFPY REGLFQGVLQ ERRADFGSRL DATA SEQUENCE YAALGIARDQ TDLLQGYNTE SLRFYGAPHV AXLFAPNNTE ARIAGDXGIY DATA SEQUENCE AQTLXLAXTA HGIASCPQAL LSFYADTVRA ELGVENRKLL XGISFGYADD DATA SEQUENCE TAAVNGVRIP RAGLSETTRF SR 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.287 176.300 -0.021 0.000 2.045 13 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 13 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 14 L N 0.619 121.829 121.223 -0.021 0.000 2.083 14 L HA 0.137 4.477 4.340 0.000 0.000 0.209 14 L C 2.364 179.221 176.870 -0.022 0.000 1.083 14 L CA 2.649 57.475 54.840 -0.024 0.000 0.752 14 L CB -1.091 40.955 42.059 -0.022 0.000 0.899 14 L HN 0.707 nan 8.230 nan 0.000 0.433 15 A N -1.399 121.410 122.820 -0.019 0.000 1.877 15 A HA -0.296 4.024 4.320 0.000 0.000 0.216 15 A C 2.307 179.879 177.584 -0.019 0.000 1.186 15 A CA 1.909 53.935 52.037 -0.017 0.000 0.620 15 A CB -0.636 18.356 19.000 -0.015 0.000 0.822 15 A HN 0.581 nan 8.150 nan 0.000 0.443 16 Q N -0.825 118.964 119.800 -0.019 0.000 2.079 16 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 16 Q C 2.248 178.234 176.000 -0.024 0.000 0.974 16 Q CA 1.374 57.165 55.803 -0.020 0.000 0.840 16 Q CB -0.314 28.413 28.738 -0.019 0.000 0.898 16 Q HN 0.628 nan 8.270 nan 0.000 0.430 17 A N 0.668 123.472 122.820 -0.027 0.000 1.902 17 A HA -0.145 4.175 4.320 0.000 0.000 0.217 17 A C 2.242 179.805 177.584 -0.034 0.000 1.181 17 A CA 1.670 53.687 52.037 -0.033 0.000 0.623 17 A CB -0.901 18.077 19.000 -0.037 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.443 18 A N -0.499 122.303 122.820 -0.031 0.000 1.902 18 A HA -0.188 4.132 4.320 0.000 0.000 0.217 18 A C 2.029 179.596 177.584 -0.029 0.000 1.181 18 A CA 1.801 53.819 52.037 -0.032 0.000 0.623 18 A CB -0.543 18.441 19.000 -0.027 0.000 0.818 18 A HN 0.664 nan 8.150 nan 0.000 0.443 19 E N -0.363 119.823 120.200 -0.024 0.000 2.051 19 E HA -0.217 4.133 4.350 0.000 0.000 0.192 19 E C 2.311 178.897 176.600 -0.024 0.000 0.991 19 E CA 1.131 57.518 56.400 -0.021 0.000 0.799 19 E CB -0.108 29.582 29.700 -0.018 0.000 0.748 19 E HN 0.573 nan 8.360 nan 0.000 0.449 20 R N -0.010 120.475 120.500 -0.025 0.000 2.091 20 R HA -0.144 4.196 4.340 0.000 0.000 0.238 20 R C 2.548 178.830 176.300 -0.029 0.000 1.136 20 R CA 1.284 57.369 56.100 -0.026 0.000 0.959 20 R CB -0.248 30.035 30.300 -0.027 0.000 0.856 20 R HN 0.269 nan 8.270 nan 0.000 0.437 21 L N 0.015 121.217 121.223 -0.035 0.000 2.023 21 L HA -0.140 4.200 4.340 0.000 0.000 0.205 21 L C 2.383 179.229 176.870 -0.040 0.000 1.073 21 L CA 1.224 56.039 54.840 -0.041 0.000 0.745 21 L CB -0.363 41.666 42.059 -0.050 0.000 0.900 21 L HN 0.142 nan 8.230 nan 0.000 0.435 22 I N -0.277 120.270 120.570 -0.039 0.000 2.252 22 I HA -0.260 3.910 4.170 0.000 0.000 0.245 22 I C 2.435 178.533 176.117 -0.033 0.000 1.102 22 I CA 1.427 62.704 61.300 -0.039 0.000 1.385 22 I CB -0.198 37.781 38.000 -0.035 0.000 1.064 22 I HN 0.186 nan 8.210 nan 0.000 0.414 23 K N 0.497 120.880 120.400 -0.027 0.000 2.243 23 K HA 0.022 4.342 4.320 0.000 0.000 0.201 23 K C 2.133 178.719 176.600 -0.023 0.000 1.051 23 K CA 1.019 57.293 56.287 -0.023 0.000 0.970 23 K CB -0.219 32.269 32.500 -0.019 0.000 0.755 23 K HN 0.375 nan 8.250 nan 0.000 0.465 24 G N 1.552 110.338 108.800 -0.023 0.000 2.421 24 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 24 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 24 G C 0.637 175.525 174.900 -0.020 0.000 1.143 24 G CA -0.099 44.989 45.100 -0.020 0.000 0.784 24 G HN 0.120 nan 8.290 nan 0.000 0.541 25 R N 1.269 121.754 120.500 -0.025 0.000 2.449 25 R HA 0.245 4.585 4.340 0.000 0.000 0.296 25 R C -0.034 176.251 176.300 -0.024 0.000 1.047 25 R CA -0.068 56.017 56.100 -0.025 0.000 1.018 25 R CB 0.231 30.509 30.300 -0.038 0.000 0.962 25 R HN 0.444 nan 8.270 nan 0.000 0.428 26 R N 2.105 122.594 120.500 -0.019 0.000 2.799 26 R HA 0.528 4.868 4.340 0.000 0.000 0.270 26 R C -1.440 174.852 176.300 -0.014 0.000 1.010 26 R CA -0.949 55.139 56.100 -0.021 0.000 0.916 26 R CB 1.348 31.631 30.300 -0.028 0.000 1.228 26 R HN 0.458 nan 8.270 nan 0.000 0.469 27 A N 1.855 124.669 122.820 -0.010 0.000 2.410 27 A HA 0.379 4.699 4.320 0.000 0.000 0.292 27 A C -0.133 177.421 177.584 -0.050 0.000 1.232 27 A CA -0.477 51.565 52.037 0.007 0.000 0.893 27 A CB 0.188 19.203 19.000 0.026 0.000 1.131 27 A HN 0.395 nan 8.150 nan 0.000 0.530 28 V N 4.629 124.498 119.914 -0.074 0.000 2.407 28 V HA 0.288 4.408 4.120 0.000 0.000 0.278 28 V C 0.899 176.772 176.094 -0.369 0.000 1.037 28 V CA -0.174 61.968 62.300 -0.262 0.000 0.900 28 V CB 1.095 32.694 31.823 -0.375 0.000 0.983 28 V HN 0.955 nan 8.190 nan 0.000 0.459 29 R N 3.080 123.294 120.500 -0.476 0.000 2.652 29 R HA 0.643 4.983 4.340 0.000 0.000 0.372 29 R C -0.109 175.971 176.300 -0.367 0.000 1.104 29 R CA 0.026 55.668 56.100 -0.763 0.000 1.072 29 R CB 1.151 30.933 30.300 -0.862 0.000 1.367 29 R HN 0.687 nan 8.270 nan 0.000 0.577 30 A N 0.725 123.353 122.820 -0.320 0.000 2.500 30 A HA 0.584 4.904 4.320 0.000 0.000 0.291 30 A C -1.456 175.973 177.584 -0.258 0.000 1.048 30 A CA -0.631 51.356 52.037 -0.083 0.000 0.791 30 A CB 0.705 19.676 19.000 -0.049 0.000 1.309 30 A HN 0.131 nan 8.150 nan 0.000 0.397 31 F N 0.932 120.935 119.950 0.088 0.000 2.561 31 F HA 0.690 5.217 4.527 -0.000 0.000 0.321 31 F C 0.888 176.736 175.800 0.080 0.000 1.065 31 F CA -0.583 57.469 58.000 0.086 0.000 0.934 31 F CB 1.929 40.980 39.000 0.085 0.000 1.215 31 F HN 0.627 nan 8.300 nan 0.000 0.471 32 R N 2.024 122.696 120.500 0.286 0.000 2.637 32 R HA 0.232 4.572 4.340 0.000 0.000 0.269 32 R C -1.621 174.794 176.300 0.191 0.000 1.089 32 R CA -1.274 54.947 56.100 0.203 0.000 1.177 32 R CB 0.287 30.708 30.300 0.201 0.000 1.091 32 R HN 0.343 nan 8.270 nan 0.000 0.540 33 P HA 0.000 nan 4.420 nan 0.000 0.236 33 P C -0.864 176.478 177.300 0.069 0.000 1.177 33 P CA 0.470 63.612 63.100 0.070 0.000 0.773 33 P CB 0.111 31.839 31.700 0.047 0.000 0.878 34 D N 1.395 121.880 120.400 0.141 0.000 2.531 34 D HA 0.014 4.654 4.640 0.000 0.000 0.239 34 D C 0.402 176.851 176.300 0.248 0.000 1.144 34 D CA 0.757 54.868 54.000 0.184 0.000 0.869 34 D CB 0.331 41.250 40.800 0.199 0.000 1.160 34 D HN 0.210 nan 8.370 nan 0.000 0.484 35 E N 0.799 121.117 120.200 0.198 0.000 2.349 35 E HA 0.232 4.582 4.350 0.000 0.000 0.265 35 E C -0.364 176.514 176.600 0.463 0.000 1.064 35 E CA -0.771 55.789 56.400 0.266 0.000 0.886 35 E CB 1.199 31.011 29.700 0.187 0.000 1.036 35 E HN 0.167 nan 8.360 nan 0.000 0.413 36 V N 4.263 124.516 119.914 0.564 0.000 2.555 36 V HA 0.080 4.200 4.120 0.000 0.000 0.286 36 V C -1.998 174.231 176.094 0.224 0.000 1.044 36 V CA -1.390 61.112 62.300 0.336 0.000 1.026 36 V CB 0.396 32.281 31.823 0.103 0.000 0.981 36 V HN 0.607 nan 8.190 nan 0.000 0.480 37 P HA 0.039 nan 4.420 nan 0.000 0.266 37 P C 0.923 178.272 177.300 0.081 0.000 1.195 37 P CA 0.052 63.229 63.100 0.129 0.000 0.768 37 P CB 0.598 32.368 31.700 0.117 0.000 0.838 38 E N 2.180 122.417 120.200 0.062 0.000 2.070 38 E HA -0.301 4.049 4.350 0.000 0.000 0.197 38 E C 1.170 177.787 176.600 0.030 0.000 1.004 38 E CA 1.361 57.783 56.400 0.037 0.000 0.805 38 E CB 0.064 29.785 29.700 0.033 0.000 0.744 38 E HN 0.370 nan 8.360 nan 0.000 0.451 39 E N 0.374 120.594 120.200 0.033 0.000 2.153 39 E HA -0.066 4.284 4.350 0.000 0.000 0.194 39 E C 1.029 177.632 176.600 0.004 0.000 0.988 39 E CA 0.712 57.127 56.400 0.024 0.000 0.811 39 E CB -0.506 29.212 29.700 0.031 0.000 0.746 39 E HN 0.231 nan 8.360 nan 0.000 0.466 43 A N 1.317 124.132 122.820 -0.010 0.000 1.902 43 A HA -0.058 4.262 4.320 0.000 0.000 0.217 43 A C 2.037 179.565 177.584 -0.092 0.000 1.181 43 A CA 1.788 53.797 52.037 -0.046 0.000 0.623 43 A CB -0.458 18.485 19.000 -0.095 0.000 0.818 43 A HN 0.055 nan 8.150 nan 0.000 0.443 44 V N -1.331 118.465 119.914 -0.195 0.000 2.295 44 V HA -0.235 3.885 4.120 0.000 0.000 0.246 44 V C 2.308 178.206 176.094 -0.327 0.000 1.049 44 V CA 2.106 64.220 62.300 -0.311 0.000 1.024 44 V CB -0.928 30.628 31.823 -0.445 0.000 0.648 44 V HN 0.580 nan 8.190 nan 0.000 0.447 45 F N 0.241 120.109 119.950 -0.137 0.000 2.234 45 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 45 F C 2.394 178.189 175.800 -0.008 0.000 1.087 45 F CA 1.481 59.435 58.000 -0.076 0.000 1.340 45 F CB -0.271 38.696 39.000 -0.055 0.000 1.031 45 F HN 0.172 nan 8.300 nan 0.000 0.500 46 E N -0.002 120.278 120.200 0.134 0.000 2.047 46 E HA -0.209 4.141 4.350 0.000 0.000 0.191 46 E C 2.101 178.781 176.600 0.134 0.000 0.987 46 E CA 0.962 57.435 56.400 0.120 0.000 0.799 46 E CB -0.300 29.463 29.700 0.105 0.000 0.752 46 E HN 0.196 nan 8.360 nan 0.000 0.449 47 L N 0.873 122.149 121.223 0.089 0.000 2.046 47 L HA -0.120 4.220 4.340 0.000 0.000 0.208 47 L C 2.149 179.051 176.870 0.055 0.000 1.077 47 L CA 2.025 56.935 54.840 0.116 0.000 0.747 47 L CB -0.717 41.345 42.059 0.005 0.000 0.896 47 L HN 0.069 nan 8.230 nan 0.000 0.432 48 A N -0.554 122.192 122.820 -0.123 0.000 1.978 48 A HA -0.130 4.190 4.320 0.000 0.000 0.220 48 A C 2.310 179.812 177.584 -0.138 0.000 1.170 48 A CA 1.500 53.349 52.037 -0.312 0.000 0.636 48 A CB -1.564 17.072 19.000 -0.606 0.000 0.810 48 A HN 0.541 nan 8.150 nan 0.000 0.448 49 G N -1.813 107.032 108.800 0.076 0.000 2.498 49 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 49 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 49 G C 1.227 176.177 174.900 0.083 0.000 1.119 49 G CA 0.847 46.053 45.100 0.177 0.000 0.766 49 G HN 0.754 nan 8.290 nan 0.000 0.552 50 H N 0.619 119.748 119.070 0.098 0.000 2.556 50 H HA 0.296 4.852 4.556 0.000 0.000 0.268 50 H C 1.759 177.135 175.328 0.079 0.000 0.996 50 H CA 0.311 56.412 56.048 0.089 0.000 1.157 50 H CB -0.103 29.681 29.762 0.037 0.000 1.355 50 H HN 0.362 nan 8.280 nan 0.000 0.597 51 A N 3.236 126.121 122.820 0.108 0.000 2.531 51 A HA 0.145 4.465 4.320 0.000 0.000 0.236 51 A C -1.623 176.121 177.584 0.267 0.000 1.062 51 A CA -0.843 51.230 52.037 0.060 0.000 0.760 51 A CB 0.107 18.975 19.000 -0.219 0.000 0.995 51 A HN 0.126 nan 8.150 nan 0.000 0.501 52 P HA 0.448 nan 4.420 nan 0.000 0.276 52 P C -0.476 177.006 177.300 0.304 0.000 1.261 52 P CA -0.152 63.080 63.100 0.220 0.000 0.800 52 P CB 1.237 33.014 31.700 0.128 0.000 1.066 53 S N -1.296 114.528 115.700 0.207 0.000 2.567 53 S HA 0.280 4.750 4.470 0.000 0.000 0.270 53 S C -0.701 173.938 174.600 0.065 0.000 1.152 53 S CA -1.098 57.199 58.200 0.161 0.000 0.835 53 S CB 0.274 63.532 63.200 0.096 0.000 1.115 53 S HN 0.378 nan 8.310 nan 0.000 0.459 54 N N 1.691 120.416 118.700 0.041 0.000 2.365 54 N HA 0.071 4.811 4.740 0.000 0.000 0.265 54 N C 0.041 175.547 175.510 -0.007 0.000 1.288 54 N CA 0.949 54.008 53.050 0.016 0.000 0.869 54 N CB 0.403 38.896 38.487 0.009 0.000 1.071 54 N HN 0.818 nan 8.380 nan 0.000 0.480 55 S N 1.736 117.435 115.700 -0.001 0.000 3.445 55 S HA -0.270 4.200 4.470 0.000 0.000 0.319 55 S C 0.662 175.249 174.600 -0.023 0.000 1.209 55 S CA 1.052 59.246 58.200 -0.011 0.000 0.934 55 S CB -1.488 61.701 63.200 -0.019 0.000 0.999 55 S HN 0.917 nan 8.310 nan 0.000 0.582 56 N N -0.472 118.219 118.700 -0.015 0.000 2.725 56 N HA -0.226 4.514 4.740 0.000 0.000 0.249 56 N C 0.822 176.271 175.510 -0.102 0.000 1.103 56 N CA 1.935 54.968 53.050 -0.028 0.000 0.707 56 N CB -1.676 36.806 38.487 -0.007 0.000 1.043 56 N HN 0.893 nan 8.380 nan 0.000 0.553 57 T N -3.569 110.904 114.554 -0.136 0.000 2.915 57 T HA -0.165 4.185 4.350 0.000 0.000 0.269 57 T C 0.711 175.184 174.700 -0.379 0.000 1.071 57 T CA 1.291 63.273 62.100 -0.197 0.000 1.132 57 T CB -0.300 68.478 68.868 -0.150 0.000 0.878 57 T HN 0.525 nan 8.240 nan 0.000 0.479 58 Q N 1.287 120.715 119.800 -0.621 0.000 2.443 58 Q HA -0.109 4.231 4.340 0.000 0.000 0.337 58 Q C -1.745 173.419 176.000 -1.394 0.000 1.401 58 Q CA 0.311 55.240 55.803 -1.457 0.000 0.943 58 Q CB -1.336 26.886 28.738 -0.861 0.000 1.177 58 Q HN 0.525 nan 8.270 nan 0.000 0.394 59 P HA -0.146 nan 4.420 nan 0.000 0.234 59 P C -0.089 177.067 177.300 -0.239 0.000 1.167 59 P CA 0.739 63.597 63.100 -0.403 0.000 0.763 59 P CB -0.190 31.414 31.700 -0.159 0.000 0.835 60 W N 1.017 122.268 121.300 -0.081 0.000 2.210 60 W HA 0.388 5.048 4.660 -0.000 0.000 0.330 60 W C -0.030 176.441 176.519 -0.080 0.000 1.334 60 W CA -0.696 56.551 57.345 -0.162 0.000 1.227 60 W CB -0.705 28.430 29.460 -0.542 0.000 1.178 60 W HN 0.033 nan 8.180 nan 0.000 0.560 61 H N 2.196 121.351 119.070 0.141 0.000 2.823 61 H HA 0.583 5.139 4.556 -0.000 0.000 0.332 61 H C -1.669 173.773 175.328 0.190 0.000 0.980 61 H CA -0.970 55.152 56.048 0.123 0.000 1.286 61 H CB 1.207 31.023 29.762 0.090 0.000 1.541 61 H HN 0.422 nan 8.280 nan 0.000 0.521 62 V N 5.348 125.007 119.914 -0.425 0.000 2.448 62 V HA 0.284 4.404 4.120 0.000 0.000 0.295 62 V C -0.384 175.557 176.094 -0.255 0.000 1.025 62 V CA -0.861 61.338 62.300 -0.168 0.000 0.859 62 V CB 1.567 33.393 31.823 0.006 0.000 0.988 62 V HN 0.763 nan 8.190 nan 0.000 0.431 63 E N 3.706 123.891 120.200 -0.024 0.000 2.092 63 E HA 0.383 4.733 4.350 0.000 0.000 0.271 63 E C -0.927 175.662 176.600 -0.018 0.000 0.919 63 E CA -0.350 56.052 56.400 0.003 0.000 0.760 63 E CB 2.130 31.944 29.700 0.190 0.000 1.106 63 E HN 0.424 nan 8.360 nan 0.000 0.408 64 V N 3.687 123.526 119.914 -0.125 0.000 2.383 64 V HA 0.276 4.396 4.120 0.000 0.000 0.275 64 V C 0.179 176.227 176.094 -0.076 0.000 1.036 64 V CA -0.706 61.516 62.300 -0.131 0.000 0.889 64 V CB 1.442 33.051 31.823 -0.356 0.000 0.985 64 V HN 0.313 nan 8.190 nan 0.000 0.459 65 V N 3.957 123.832 119.914 -0.065 0.000 2.540 65 V HA 0.736 4.856 4.120 0.000 0.000 0.302 65 V C -0.038 176.009 176.094 -0.078 0.000 1.035 65 V CA -0.208 62.053 62.300 -0.065 0.000 0.873 65 V CB 1.734 33.518 31.823 -0.066 0.000 0.992 65 V HN 0.913 nan 8.190 nan 0.000 0.428 66 S N 1.595 117.279 115.700 -0.028 0.000 2.697 66 S HA 0.921 5.391 4.470 0.000 0.000 0.289 66 S C 0.529 175.109 174.600 -0.034 0.000 1.149 66 S CA -0.000 58.186 58.200 -0.023 0.000 0.850 66 S CB 1.665 64.936 63.200 0.120 0.000 1.151 66 S HN 1.718 nan 8.310 nan 0.000 0.491 67 G N 1.551 110.317 108.800 -0.058 0.000 2.614 67 G HA2 -0.155 3.805 3.960 0.000 0.000 0.303 67 G HA3 -0.155 3.805 3.960 0.000 0.000 0.303 67 G C 1.135 176.025 174.900 -0.018 0.000 1.270 67 G CA 0.720 45.800 45.100 -0.033 0.000 0.988 67 G HN 1.498 nan 8.290 nan 0.000 0.551 68 A N -0.657 122.159 122.820 -0.005 0.000 1.940 68 A HA 0.235 4.555 4.320 0.000 0.000 0.219 68 A C 3.035 180.625 177.584 0.011 0.000 1.176 68 A CA 3.618 55.656 52.037 0.002 0.000 0.631 68 A CB -1.051 17.951 19.000 0.003 0.000 0.814 68 A HN 2.264 nan 8.150 nan 0.000 0.446 69 A N -0.259 122.568 122.820 0.012 0.000 1.933 69 A HA -0.175 4.145 4.320 0.000 0.000 0.218 69 A C 2.282 179.890 177.584 0.040 0.000 1.175 69 A CA 1.680 53.730 52.037 0.022 0.000 0.628 69 A CB -0.511 18.498 19.000 0.016 0.000 0.814 69 A HN 0.515 nan 8.150 nan 0.000 0.444 70 R N 0.013 120.531 120.500 0.030 0.000 2.092 70 R HA -0.156 4.184 4.340 0.000 0.000 0.231 70 R C 1.102 177.488 176.300 0.144 0.000 1.119 70 R CA 1.965 58.109 56.100 0.073 0.000 0.970 70 R CB -0.626 29.663 30.300 -0.019 0.000 0.864 70 R HN 0.437 nan 8.270 nan 0.000 0.440 71 D N 0.471 120.908 120.400 0.062 0.000 2.097 71 D HA -0.173 4.467 4.640 0.000 0.000 0.195 71 D C 2.015 178.330 176.300 0.024 0.000 0.989 71 D CA 1.067 55.087 54.000 0.033 0.000 0.827 71 D CB -0.346 40.457 40.800 0.006 0.000 0.966 71 D HN 0.257 nan 8.370 nan 0.000 0.456 72 R N 0.124 120.642 120.500 0.030 0.000 2.081 72 R HA -0.133 4.207 4.340 0.000 0.000 0.235 72 R C 2.274 178.596 176.300 0.036 0.000 1.131 72 R CA 0.758 56.872 56.100 0.023 0.000 0.960 72 R CB -0.359 29.955 30.300 0.024 0.000 0.856 72 R HN 0.122 nan 8.270 nan 0.000 0.436 73 L N 0.607 121.880 121.223 0.083 0.000 2.017 73 L HA -0.064 4.277 4.340 0.000 0.000 0.208 73 L C 2.255 179.173 176.870 0.082 0.000 1.073 73 L CA 2.182 57.100 54.840 0.130 0.000 0.745 73 L CB -0.728 41.462 42.059 0.218 0.000 0.894 73 L HN 0.208 nan 8.230 nan 0.000 0.432 74 A N -0.809 122.027 122.820 0.027 0.000 1.908 74 A HA -0.181 4.139 4.320 0.000 0.000 0.218 74 A C 2.128 179.580 177.584 -0.220 0.000 1.181 74 A CA 1.725 53.579 52.037 -0.304 0.000 0.627 74 A CB -0.608 18.169 19.000 -0.370 0.000 0.818 74 A HN 0.532 nan 8.150 nan 0.000 0.445 75 E N -0.026 120.105 120.200 -0.116 0.000 2.106 75 E HA -0.093 4.257 4.350 0.000 0.000 0.192 75 E C 2.287 178.837 176.600 -0.083 0.000 0.984 75 E CA 1.206 57.548 56.400 -0.096 0.000 0.806 75 E CB -0.677 28.988 29.700 -0.058 0.000 0.750 75 E HN 0.584 nan 8.360 nan 0.000 0.458 76 A N 1.002 123.790 122.820 -0.053 0.000 1.930 76 A HA -0.107 4.213 4.320 0.000 0.000 0.217 76 A C 2.373 179.912 177.584 -0.074 0.000 1.175 76 A CA 0.934 52.951 52.037 -0.034 0.000 0.627 76 A CB -0.604 18.402 19.000 0.010 0.000 0.815 76 A HN 0.178 nan 8.150 nan 0.000 0.443 77 L N -0.654 120.495 121.223 -0.124 0.000 2.056 77 L HA -0.145 4.195 4.340 0.000 0.000 0.207 77 L C 2.532 179.206 176.870 -0.327 0.000 1.078 77 L CA 1.011 55.705 54.840 -0.244 0.000 0.749 77 L CB -0.602 41.306 42.059 -0.251 0.000 0.901 77 L HN 0.234 nan 8.230 nan 0.000 0.433 78 V N -0.408 119.354 119.914 -0.253 0.000 2.332 78 V HA -0.311 3.809 4.120 0.000 0.000 0.248 78 V C 2.563 178.592 176.094 -0.108 0.000 1.055 78 V CA 2.439 64.621 62.300 -0.197 0.000 1.038 78 V CB -0.829 30.890 31.823 -0.173 0.000 0.651 78 V HN 0.494 nan 8.190 nan 0.000 0.450 79 T N 0.275 114.774 114.554 -0.092 0.000 2.708 79 T HA -0.139 4.211 4.350 0.000 0.000 0.266 79 T C 2.075 176.750 174.700 -0.041 0.000 1.037 79 T CA 1.590 63.660 62.100 -0.050 0.000 1.146 79 T CB -0.450 68.396 68.868 -0.036 0.000 0.865 79 T HN 0.575 nan 8.240 nan 0.000 0.435 80 A N 1.106 123.884 122.820 -0.069 0.000 1.902 80 A HA -0.187 4.133 4.320 0.000 0.000 0.217 80 A C 2.023 179.608 177.584 0.001 0.000 1.181 80 A CA 2.318 54.346 52.037 -0.016 0.000 0.623 80 A CB -0.996 18.007 19.000 0.005 0.000 0.818 80 A HN 0.697 nan 8.150 nan 0.000 0.443 81 H N -0.153 118.732 119.070 -0.308 0.000 2.321 81 H HA 0.048 4.604 4.556 0.000 0.000 0.300 81 H C 2.108 177.417 175.328 -0.033 0.000 1.087 81 H CA 2.008 57.950 56.048 -0.176 0.000 1.319 81 H CB -0.252 29.313 29.762 -0.328 0.000 1.379 81 H HN 0.378 nan 8.280 nan 0.000 0.501 82 A N 0.371 123.175 122.820 -0.026 0.000 2.019 82 A HA -0.132 4.188 4.320 0.000 0.000 0.219 82 A C 1.957 179.504 177.584 -0.061 0.000 1.164 82 A CA 1.755 53.760 52.037 -0.052 0.000 0.644 82 A CB -0.243 18.755 19.000 -0.004 0.000 0.805 82 A HN 0.696 nan 8.150 nan 0.000 0.449 83 E N -0.835 119.346 120.200 -0.031 0.000 2.474 83 E HA 0.104 4.454 4.350 0.000 0.000 0.195 83 E C -0.515 176.087 176.600 0.004 0.000 1.039 83 E CA 0.032 56.426 56.400 -0.009 0.000 0.881 83 E CB 0.067 29.773 29.700 0.010 0.000 0.970 83 E HN 0.624 nan 8.360 nan 0.000 0.486 84 E N 0.486 120.682 120.200 -0.007 0.000 2.586 84 E HA -0.249 4.101 4.350 0.000 0.000 0.259 84 E C -0.310 176.345 176.600 0.091 0.000 1.107 84 E CA 0.201 56.614 56.400 0.021 0.000 0.754 84 E CB -1.076 28.614 29.700 -0.016 0.000 1.335 84 E HN 0.227 nan 8.360 nan 0.000 0.411 85 R N 0.876 121.471 120.500 0.158 0.000 4.071 85 R HA 0.190 4.530 4.340 0.000 0.000 0.220 85 R C -0.176 176.267 176.300 0.237 0.000 1.614 85 R CA -0.216 55.982 56.100 0.164 0.000 1.505 85 R CB 0.499 30.882 30.300 0.138 0.000 1.384 85 R HN -0.094 nan 8.270 nan 0.000 0.758 86 V N 1.966 121.954 119.914 0.122 0.000 2.508 86 V HA 0.081 4.201 4.120 0.000 0.000 0.281 86 V C 0.667 176.740 176.094 -0.034 0.000 1.041 86 V CA 0.170 62.428 62.300 -0.070 0.000 1.016 86 V CB 1.226 33.016 31.823 -0.055 0.000 0.984 86 V HN 0.579 nan 8.190 nan 0.000 0.478 87 T N 2.426 116.931 114.554 -0.081 0.000 2.906 87 T HA 0.704 5.054 4.350 0.000 0.000 0.302 87 T C -0.944 173.693 174.700 -0.105 0.000 1.002 87 T CA -0.671 61.405 62.100 -0.041 0.000 0.988 87 T CB 1.210 70.089 68.868 0.019 0.000 0.972 87 T HN 0.341 nan 8.240 nan 0.000 0.447 88 V N 2.295 122.133 119.914 -0.126 0.000 2.555 88 V HA 0.496 4.616 4.120 0.000 0.000 0.302 88 V C -0.061 175.913 176.094 -0.201 0.000 1.038 88 V CA -0.867 61.298 62.300 -0.225 0.000 0.887 88 V CB 1.899 33.539 31.823 -0.303 0.000 0.991 88 V HN 0.820 nan 8.190 nan 0.000 0.434 89 D N 1.780 122.022 120.400 -0.263 0.000 2.277 89 D HA 0.149 4.789 4.640 0.000 0.000 0.209 89 D C -0.052 175.891 176.300 -0.596 0.000 0.970 89 D CA 1.369 55.109 54.000 -0.433 0.000 0.874 89 D CB 0.325 40.793 40.800 -0.554 0.000 0.982 89 D HN 0.486 nan 8.370 nan 0.000 0.504 90 F N 1.363 121.233 119.950 -0.134 0.000 2.434 90 F HA 0.366 4.893 4.527 -0.000 0.000 0.355 90 F C -2.126 173.598 175.800 -0.126 0.000 1.115 90 F CA -2.521 55.411 58.000 -0.112 0.000 1.010 90 F CB 1.437 40.374 39.000 -0.105 0.000 1.234 90 F HN -0.346 nan 8.300 nan 0.000 0.439 91 P HA -0.053 nan 4.420 nan 0.000 0.266 91 P C -0.954 176.436 177.300 0.150 0.000 1.193 91 P CA 0.267 63.415 63.100 0.081 0.000 0.770 91 P CB 0.422 32.158 31.700 0.060 0.000 0.836 92 Y N 1.860 122.238 120.300 0.131 0.000 2.511 92 Y HA 0.291 4.841 4.550 0.000 0.000 0.356 92 Y C 0.339 176.329 175.900 0.149 0.000 1.002 92 Y CA -0.930 57.286 58.100 0.192 0.000 1.127 92 Y CB 0.551 39.306 38.460 0.492 0.000 1.137 92 Y HN 0.217 nan 8.280 nan 0.000 0.652 93 R N 1.572 122.227 120.500 0.258 0.000 2.543 93 R HA 0.041 4.381 4.340 0.000 0.000 0.277 93 R C -0.003 176.388 176.300 0.151 0.000 1.074 93 R CA -0.346 55.851 56.100 0.162 0.000 1.076 93 R CB 0.632 30.979 30.300 0.079 0.000 0.993 93 R HN 0.436 nan 8.270 nan 0.000 0.459 94 E N 0.667 120.936 120.200 0.115 0.000 2.384 94 E HA 0.102 4.452 4.350 0.000 0.000 0.266 94 E C 0.789 177.431 176.600 0.070 0.000 1.012 94 E CA 1.364 57.824 56.400 0.100 0.000 0.901 94 E CB 0.642 30.385 29.700 0.072 0.000 0.967 94 E HN 0.698 nan 8.360 nan 0.000 0.435 95 G N 3.449 112.293 108.800 0.074 0.000 2.176 95 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 95 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 95 G C 0.697 175.591 174.900 -0.010 0.000 0.986 95 G CA 0.268 45.397 45.100 0.047 0.000 0.643 95 G HN 0.574 nan 8.290 nan 0.000 0.522 96 L N -0.028 121.140 121.223 -0.092 0.000 2.079 96 L HA 0.371 4.712 4.340 0.000 0.000 0.210 96 L C 0.834 177.449 176.870 -0.425 0.000 1.081 96 L CA 1.579 56.223 54.840 -0.327 0.000 0.752 96 L CB -0.305 41.425 42.059 -0.548 0.000 0.896 96 L HN 0.176 nan 8.230 nan 0.000 0.433 97 F N 0.407 120.407 119.950 0.084 0.000 2.427 97 F HA 0.583 5.110 4.527 -0.000 0.000 0.346 97 F C 0.413 176.250 175.800 0.061 0.000 1.120 97 F CA -0.839 57.203 58.000 0.069 0.000 1.033 97 F CB 1.009 40.063 39.000 0.090 0.000 1.126 97 F HN -0.035 nan 8.300 nan 0.000 0.462 98 Q N 0.887 120.823 119.800 0.226 0.000 2.552 98 Q HA 0.609 4.949 4.340 0.000 0.000 0.289 98 Q C 0.735 176.807 176.000 0.119 0.000 1.097 98 Q CA -0.237 55.649 55.803 0.137 0.000 0.812 98 Q CB 1.892 30.682 28.738 0.087 0.000 1.460 98 Q HN 0.773 nan 8.270 nan 0.000 0.452 99 G N 0.475 109.325 108.800 0.083 0.000 2.634 99 G HA2 -0.366 3.594 3.960 0.000 0.000 0.309 99 G HA3 -0.366 3.594 3.960 0.000 0.000 0.309 99 G C 0.890 175.827 174.900 0.062 0.000 1.265 99 G CA 0.586 45.724 45.100 0.063 0.000 0.998 99 G HN 0.527 nan 8.290 nan 0.000 0.551 100 V N 0.264 120.208 119.914 0.049 0.000 2.490 100 V HA -0.057 4.063 4.120 0.000 0.000 0.250 100 V C 3.018 179.131 176.094 0.031 0.000 1.061 100 V CA 2.964 65.285 62.300 0.036 0.000 1.064 100 V CB -0.383 31.455 31.823 0.025 0.000 0.670 100 V HN 0.551 nan 8.190 nan 0.000 0.461 101 L N -0.105 121.147 121.223 0.049 0.000 2.046 101 L HA -0.184 4.156 4.340 0.000 0.000 0.208 101 L C 2.523 179.395 176.870 0.003 0.000 1.077 101 L CA 2.261 57.109 54.840 0.013 0.000 0.747 101 L CB -0.961 41.173 42.059 0.124 0.000 0.896 101 L HN 0.413 nan 8.230 nan 0.000 0.432 102 Q N -0.108 119.757 119.800 0.109 0.000 2.124 102 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 102 Q C 2.129 178.175 176.000 0.076 0.000 0.977 102 Q CA 1.680 57.560 55.803 0.128 0.000 0.850 102 Q CB -0.176 28.653 28.738 0.153 0.000 0.901 102 Q HN 0.397 nan 8.270 nan 0.000 0.429 103 E N -0.068 120.165 120.200 0.056 0.000 2.106 103 E HA -0.080 4.270 4.350 0.000 0.000 0.192 103 E C 1.872 178.496 176.600 0.040 0.000 0.984 103 E CA 1.074 57.501 56.400 0.046 0.000 0.806 103 E CB -0.016 29.707 29.700 0.038 0.000 0.750 103 E HN 0.385 nan 8.360 nan 0.000 0.458 104 R N -0.332 120.178 120.500 0.018 0.000 2.081 104 R HA -0.080 4.260 4.340 0.000 0.000 0.235 104 R C 2.544 178.874 176.300 0.050 0.000 1.131 104 R CA 1.553 57.660 56.100 0.011 0.000 0.960 104 R CB -0.300 29.975 30.300 -0.041 0.000 0.856 104 R HN 0.088 nan 8.270 nan 0.000 0.436 105 R N 0.798 121.311 120.500 0.023 0.000 2.073 105 R HA -0.121 4.219 4.340 0.000 0.000 0.234 105 R C 2.161 178.579 176.300 0.197 0.000 1.134 105 R CA 1.660 57.824 56.100 0.108 0.000 0.952 105 R CB -0.281 30.047 30.300 0.046 0.000 0.850 105 R HN 0.224 nan 8.270 nan 0.000 0.433 106 A N 0.645 123.538 122.820 0.122 0.000 1.902 106 A HA -0.223 4.097 4.320 0.000 0.000 0.217 106 A C 1.848 179.475 177.584 0.072 0.000 1.181 106 A CA 1.933 54.026 52.037 0.093 0.000 0.623 106 A CB -0.786 18.254 19.000 0.067 0.000 0.818 106 A HN 0.623 nan 8.150 nan 0.000 0.443 107 D N -1.384 119.062 120.400 0.077 0.000 2.117 107 D HA -0.190 4.450 4.640 0.000 0.000 0.197 107 D C 1.678 178.020 176.300 0.070 0.000 0.987 107 D CA 1.616 55.651 54.000 0.059 0.000 0.829 107 D CB -0.250 40.584 40.800 0.057 0.000 0.961 107 D HN 0.404 nan 8.370 nan 0.000 0.460 108 F N 0.810 120.758 119.950 -0.002 0.000 2.069 108 F HA -0.002 4.525 4.527 0.000 0.000 0.298 108 F C 2.148 177.948 175.800 0.001 0.000 1.113 108 F CA 2.217 60.209 58.000 -0.012 0.000 1.214 108 F CB -0.888 38.101 39.000 -0.018 0.000 0.978 108 F HN -0.005 nan 8.300 nan 0.000 0.474 109 G N -0.724 107.814 108.800 -0.437 0.000 2.440 109 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 109 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 109 G C 1.818 176.623 174.900 -0.157 0.000 1.154 109 G CA 1.070 45.942 45.100 -0.380 0.000 0.767 109 G HN 0.500 nan 8.290 nan 0.000 0.552 110 S N 0.018 115.668 115.700 -0.083 0.000 2.370 110 S HA -0.100 4.370 4.470 0.000 0.000 0.226 110 S C 2.519 177.065 174.600 -0.091 0.000 1.033 110 S CA 1.523 59.698 58.200 -0.042 0.000 1.011 110 S CB -0.178 63.010 63.200 -0.021 0.000 0.852 110 S HN 0.475 nan 8.310 nan 0.000 0.457 111 R N -0.015 120.399 120.500 -0.144 0.000 2.062 111 R HA 0.020 4.360 4.340 0.000 0.000 0.229 111 R C 2.366 178.525 176.300 -0.234 0.000 1.128 111 R CA 1.438 57.453 56.100 -0.142 0.000 0.960 111 R CB -0.625 29.623 30.300 -0.087 0.000 0.855 111 R HN 0.373 nan 8.270 nan 0.000 0.432 112 L N 0.002 120.958 121.223 -0.445 0.000 1.994 112 L HA -0.177 4.163 4.340 0.000 0.000 0.208 112 L C 1.787 178.313 176.870 -0.574 0.000 1.071 112 L CA 1.795 56.284 54.840 -0.586 0.000 0.745 112 L CB -0.574 40.900 42.059 -0.974 0.000 0.892 112 L HN 0.102 nan 8.230 nan 0.000 0.431 113 Y N -0.230 119.884 120.300 -0.310 0.000 2.352 113 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 113 Y C 2.486 178.276 175.900 -0.183 0.000 1.136 113 Y CA 0.977 58.923 58.100 -0.255 0.000 1.227 113 Y CB -1.071 37.256 38.460 -0.222 0.000 0.991 113 Y HN 0.327 nan 8.280 nan 0.000 0.545 114 A N 0.137 122.922 122.820 -0.057 0.000 1.898 114 A HA -0.064 4.256 4.320 0.000 0.000 0.216 114 A C 2.464 180.002 177.584 -0.076 0.000 1.181 114 A CA 1.573 53.578 52.037 -0.053 0.000 0.620 114 A CB -1.153 17.815 19.000 -0.053 0.000 0.819 114 A HN 0.368 nan 8.150 nan 0.000 0.442 115 A N -0.361 122.388 122.820 -0.118 0.000 1.933 115 A HA -0.018 4.302 4.320 0.000 0.000 0.218 115 A C 2.079 179.594 177.584 -0.114 0.000 1.175 115 A CA 1.476 53.445 52.037 -0.113 0.000 0.628 115 A CB -0.541 18.378 19.000 -0.135 0.000 0.814 115 A HN 0.467 nan 8.150 nan 0.000 0.444 116 L N -1.346 119.782 121.223 -0.158 0.000 2.313 116 L HA 0.126 4.466 4.340 0.000 0.000 0.214 116 L C 1.656 178.487 176.870 -0.066 0.000 1.119 116 L CA 0.578 55.333 54.840 -0.143 0.000 0.809 116 L CB -0.351 41.540 42.059 -0.280 0.000 0.933 116 L HN 0.584 nan 8.230 nan 0.000 0.449 117 G N 1.279 110.050 108.800 -0.048 0.000 2.225 117 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 117 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 117 G C -0.051 174.845 174.900 -0.007 0.000 1.060 117 G CA -0.088 44.999 45.100 -0.023 0.000 0.833 117 G HN 0.309 nan 8.290 nan 0.000 0.498 118 I N 0.778 121.353 120.570 0.008 0.000 2.382 118 I HA 0.619 4.789 4.170 0.000 0.000 0.286 118 I C 0.773 176.881 176.117 -0.016 0.000 1.002 118 I CA -0.650 60.657 61.300 0.011 0.000 1.135 118 I CB 1.678 39.705 38.000 0.045 0.000 1.288 118 I HN 0.299 nan 8.210 nan 0.000 0.448 119 A N 6.190 128.989 122.820 -0.036 0.000 2.287 119 A HA 0.427 4.747 4.320 0.000 0.000 0.273 119 A C 1.260 178.786 177.584 -0.096 0.000 1.091 119 A CA -0.318 51.687 52.037 -0.053 0.000 0.817 119 A CB 0.458 19.437 19.000 -0.036 0.000 1.069 119 A HN 0.843 nan 8.150 nan 0.000 0.492 120 R N 0.004 120.444 120.500 -0.101 0.000 2.105 120 R HA -0.156 4.184 4.340 0.000 0.000 0.239 120 R C 0.711 176.953 176.300 -0.095 0.000 1.135 120 R CA 1.800 57.826 56.100 -0.123 0.000 0.967 120 R CB -0.215 30.030 30.300 -0.091 0.000 0.861 120 R HN 0.901 nan 8.270 nan 0.000 0.442 121 D N 0.099 120.461 120.400 -0.063 0.000 2.340 121 D HA -0.089 4.551 4.640 0.000 0.000 0.220 121 D C 0.111 176.387 176.300 -0.039 0.000 1.039 121 D CA 0.305 54.277 54.000 -0.045 0.000 0.866 121 D CB -0.131 40.650 40.800 -0.032 0.000 0.913 121 D HN 0.164 nan 8.370 nan 0.000 0.523 122 Q N 1.099 120.872 119.800 -0.045 0.000 3.027 122 Q HA 0.133 4.473 4.340 0.000 0.000 0.260 122 Q C 0.835 176.822 176.000 -0.021 0.000 1.379 122 Q CA 0.011 55.798 55.803 -0.028 0.000 1.038 122 Q CB 0.281 29.006 28.738 -0.021 0.000 1.578 122 Q HN 0.329 nan 8.270 nan 0.000 0.571 123 T N -1.841 112.704 114.554 -0.015 0.000 2.720 123 T HA -0.210 4.140 4.350 0.000 0.000 0.268 123 T C 1.093 175.803 174.700 0.018 0.000 1.037 123 T CA 1.454 63.552 62.100 -0.003 0.000 1.144 123 T CB 0.021 68.885 68.868 -0.005 0.000 0.864 123 T HN 0.302 nan 8.240 nan 0.000 0.444 124 D N 1.373 121.784 120.400 0.018 0.000 2.144 124 D HA 0.048 4.688 4.640 0.000 0.000 0.200 124 D C 2.202 178.529 176.300 0.044 0.000 0.978 124 D CA 0.751 54.768 54.000 0.028 0.000 0.833 124 D CB -0.262 40.550 40.800 0.020 0.000 0.961 124 D HN 0.382 nan 8.370 nan 0.000 0.470 125 L N 0.178 121.426 121.223 0.043 0.000 2.109 125 L HA -0.073 4.267 4.340 0.000 0.000 0.207 125 L C 2.525 179.462 176.870 0.112 0.000 1.086 125 L CA 0.459 55.339 54.840 0.066 0.000 0.760 125 L CB -0.286 41.800 42.059 0.046 0.000 0.910 125 L HN -0.001 nan 8.230 nan 0.000 0.437 126 L N -0.804 120.471 121.223 0.087 0.000 2.093 126 L HA -0.194 4.146 4.340 0.000 0.000 0.208 126 L C 2.820 179.789 176.870 0.165 0.000 1.085 126 L CA 0.942 55.861 54.840 0.131 0.000 0.755 126 L CB -0.424 41.651 42.059 0.027 0.000 0.904 126 L HN 0.312 nan 8.230 nan 0.000 0.435 127 Q N -0.276 119.592 119.800 0.113 0.000 2.079 127 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 127 Q C 2.282 178.328 176.000 0.078 0.000 0.974 127 Q CA 1.668 57.540 55.803 0.114 0.000 0.840 127 Q CB -0.477 28.320 28.738 0.098 0.000 0.898 127 Q HN 0.557 nan 8.270 nan 0.000 0.430 128 G N -0.323 108.527 108.800 0.083 0.000 2.418 128 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 128 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 128 G C 1.360 176.306 174.900 0.077 0.000 1.158 128 G CA 0.820 45.958 45.100 0.064 0.000 0.771 128 G HN 0.407 nan 8.290 nan 0.000 0.545 129 Y N 1.996 122.321 120.300 0.042 0.000 2.200 129 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 129 Y C 2.574 178.488 175.900 0.024 0.000 1.137 129 Y CA 1.760 59.904 58.100 0.073 0.000 1.163 129 Y CB -0.249 38.297 38.460 0.143 0.000 0.988 129 Y HN 0.125 nan 8.280 nan 0.000 0.518 130 N N -0.565 118.028 118.700 -0.179 0.000 2.223 130 N HA -0.142 4.598 4.740 0.000 0.000 0.185 130 N C 1.678 176.912 175.510 -0.461 0.000 1.016 130 N CA 1.781 54.626 53.050 -0.342 0.000 0.863 130 N CB -0.407 37.965 38.487 -0.191 0.000 0.983 130 N HN 0.407 nan 8.380 nan 0.000 0.429 131 T N 0.896 115.248 114.554 -0.337 0.000 2.737 131 T HA -0.134 4.216 4.350 0.000 0.000 0.265 131 T C 1.808 176.309 174.700 -0.331 0.000 1.038 131 T CA 1.179 63.089 62.100 -0.315 0.000 1.144 131 T CB -0.142 68.629 68.868 -0.163 0.000 0.866 131 T HN 0.209 nan 8.240 nan 0.000 0.434 132 E N 1.377 121.409 120.200 -0.281 0.000 2.110 132 E HA -0.071 4.279 4.350 0.000 0.000 0.193 132 E C 2.291 178.596 176.600 -0.492 0.000 0.988 132 E CA 1.169 57.414 56.400 -0.259 0.000 0.804 132 E CB -0.409 29.245 29.700 -0.076 0.000 0.745 132 E HN 0.371 nan 8.360 nan 0.000 0.458 133 S N -0.066 115.196 115.700 -0.730 0.000 2.402 133 S HA -0.059 4.411 4.470 0.000 0.000 0.229 133 S C 1.806 175.976 174.600 -0.716 0.000 1.021 133 S CA 0.897 58.445 58.200 -1.086 0.000 0.974 133 S CB -0.186 62.504 63.200 -0.850 0.000 0.800 133 S HN 0.275 nan 8.310 nan 0.000 0.484 134 L N 0.516 121.393 121.223 -0.577 0.000 2.478 134 L HA 0.123 4.463 4.340 0.000 0.000 0.223 134 L C 1.943 178.305 176.870 -0.846 0.000 1.140 134 L CA 0.650 55.151 54.840 -0.565 0.000 0.842 134 L CB -0.184 41.575 42.059 -0.500 0.000 0.953 134 L HN 0.114 nan 8.230 nan 0.000 0.452 135 R N -0.389 119.675 120.500 -0.727 0.000 2.426 135 R HA 0.095 4.435 4.340 0.000 0.000 0.263 135 R C -0.282 175.688 176.300 -0.550 0.000 0.961 135 R CA -0.254 55.430 56.100 -0.694 0.000 1.086 135 R CB 0.160 30.249 30.300 -0.351 0.000 1.186 135 R HN 0.081 nan 8.270 nan 0.000 0.537 136 F N -1.014 118.789 119.950 -0.245 0.000 3.093 136 F HA -0.318 4.209 4.527 0.000 0.000 0.287 136 F C -0.317 175.463 175.800 -0.033 0.000 0.882 136 F CA 0.283 58.166 58.000 -0.195 0.000 1.063 136 F CB -3.007 35.892 39.000 -0.168 0.000 1.097 136 F HN 0.208 nan 8.300 nan 0.000 0.604 137 Y N -1.810 118.561 120.300 0.119 0.000 4.079 137 Y HA -0.069 4.481 4.550 -0.000 0.000 0.223 137 Y C 1.644 177.699 175.900 0.260 0.000 1.155 137 Y CA 1.449 59.673 58.100 0.207 0.000 1.805 137 Y CB -1.569 37.118 38.460 0.378 0.000 1.571 137 Y HN 1.108 nan 8.280 nan 0.000 0.654 138 G N -1.638 107.293 108.800 0.219 0.000 2.162 138 G HA2 -0.029 3.931 3.960 0.000 0.000 0.260 138 G HA3 -0.029 3.931 3.960 0.000 0.000 0.260 138 G C 0.449 175.405 174.900 0.093 0.000 0.976 138 G CA 0.067 45.259 45.100 0.154 0.000 0.655 138 G HN 1.575 nan 8.290 nan 0.000 0.533 139 A N 0.718 123.494 122.820 -0.073 0.000 2.511 139 A HA 0.607 4.927 4.320 0.000 0.000 0.242 139 A C 0.032 177.392 177.584 -0.373 0.000 1.069 139 A CA -0.128 51.584 52.037 -0.542 0.000 0.763 139 A CB 0.564 18.882 19.000 -1.137 0.000 1.001 139 A HN 0.168 nan 8.150 nan 0.000 0.498 140 P HA -0.023 nan 4.420 nan 0.000 0.229 140 P C -0.040 176.714 177.300 -0.910 0.000 1.160 140 P CA 1.309 64.035 63.100 -0.622 0.000 0.777 140 P CB 0.084 31.351 31.700 -0.720 0.000 0.814 141 H N -1.935 116.747 119.070 -0.646 0.000 2.895 141 H HA 0.536 5.092 4.556 0.000 0.000 0.373 141 H C -0.942 173.841 175.328 -0.908 0.000 1.174 141 H CA -0.891 54.639 56.048 -0.865 0.000 1.144 141 H CB 2.791 31.669 29.762 -1.473 0.000 1.793 141 H HN -0.271 nan 8.280 nan 0.000 0.551 142 V N 0.753 120.349 119.914 -0.529 0.000 2.760 142 V HA 0.719 4.839 4.120 0.000 0.000 0.309 142 V C -0.789 175.298 176.094 -0.012 0.000 1.077 142 V CA -0.377 61.684 62.300 -0.398 0.000 0.910 142 V CB 1.493 32.701 31.823 -1.024 0.000 1.008 142 V HN 1.057 nan 8.190 nan 0.000 0.424 146 F N 1.972 122.016 119.950 0.157 0.000 2.404 146 F HA 0.825 5.352 4.527 0.000 0.000 0.339 146 F C 0.857 176.768 175.800 0.186 0.000 1.105 146 F CA -0.170 57.945 58.000 0.191 0.000 1.087 146 F CB 1.731 40.875 39.000 0.240 0.000 1.143 146 F HN 0.502 nan 8.300 nan 0.000 0.491 147 A N 4.141 127.182 122.820 0.368 0.000 2.386 147 A HA 0.848 5.168 4.320 0.000 0.000 0.308 147 A C -2.756 174.964 177.584 0.227 0.000 1.128 147 A CA -2.162 50.039 52.037 0.273 0.000 0.789 147 A CB 1.076 20.244 19.000 0.281 0.000 1.325 147 A HN 0.442 nan 8.150 nan 0.000 0.437 148 P HA 0.067 nan 4.420 nan 0.000 0.269 148 P C 0.377 177.732 177.300 0.091 0.000 1.217 148 P CA -0.078 63.073 63.100 0.085 0.000 0.783 148 P CB 0.478 32.205 31.700 0.045 0.000 0.898 149 N N 1.212 119.934 118.700 0.037 0.000 2.149 149 N HA -0.133 4.607 4.740 0.000 0.000 0.188 149 N C 0.740 176.254 175.510 0.007 0.000 1.019 149 N CA 1.276 54.328 53.050 0.004 0.000 0.857 149 N CB -0.520 37.956 38.487 -0.018 0.000 0.997 149 N HN 0.382 nan 8.380 nan 0.000 0.426 150 N N 0.019 118.736 118.700 0.027 0.000 2.313 150 N HA 0.022 4.762 4.740 0.000 0.000 0.207 150 N C -0.454 175.101 175.510 0.074 0.000 1.141 150 N CA 0.126 53.196 53.050 0.033 0.000 0.830 150 N CB 0.068 38.564 38.487 0.015 0.000 1.008 150 N HN 0.046 nan 8.380 nan 0.000 0.481 151 T N 2.209 116.846 114.554 0.137 0.000 2.905 151 T HA 0.007 4.357 4.350 0.000 0.000 0.299 151 T C 0.777 175.592 174.700 0.192 0.000 1.024 151 T CA 0.568 62.783 62.100 0.193 0.000 1.151 151 T CB 0.487 69.561 68.868 0.344 0.000 0.987 151 T HN 0.399 nan 8.240 nan 0.000 0.535 152 E N 2.611 122.874 120.200 0.105 0.000 2.504 152 E HA 0.777 5.127 4.350 0.000 0.000 0.235 152 E C 1.310 177.926 176.600 0.026 0.000 0.827 152 E CA -0.448 55.994 56.400 0.071 0.000 0.903 152 E CB -0.406 29.322 29.700 0.047 0.000 1.622 152 E HN 0.292 nan 8.360 nan 0.000 0.392 153 A N 0.203 123.028 122.820 0.008 0.000 1.892 153 A HA -0.227 4.093 4.320 0.000 0.000 0.218 153 A C 2.090 179.671 177.584 -0.005 0.000 1.188 153 A CA 2.089 54.120 52.037 -0.011 0.000 0.631 153 A CB -0.780 18.215 19.000 -0.009 0.000 0.822 153 A HN 0.484 nan 8.150 nan 0.000 0.447 154 R N -0.780 119.724 120.500 0.007 0.000 2.066 154 R HA -0.018 4.322 4.340 0.000 0.000 0.232 154 R C 2.093 178.407 176.300 0.023 0.000 1.131 154 R CA 1.562 57.670 56.100 0.014 0.000 0.955 154 R CB -0.505 29.803 30.300 0.013 0.000 0.851 154 R HN 0.576 nan 8.270 nan 0.000 0.432 155 I N 0.727 121.312 120.570 0.025 0.000 2.226 155 I HA -0.241 3.929 4.170 0.000 0.000 0.245 155 I C 2.626 178.768 176.117 0.041 0.000 1.100 155 I CA 1.156 62.478 61.300 0.037 0.000 1.374 155 I CB -0.405 37.619 38.000 0.041 0.000 1.057 155 I HN 0.186 nan 8.210 nan 0.000 0.413 156 A N 0.944 123.761 122.820 -0.005 0.000 1.940 156 A HA -0.147 4.173 4.320 0.000 0.000 0.219 156 A C 2.433 180.008 177.584 -0.015 0.000 1.176 156 A CA 1.889 53.888 52.037 -0.063 0.000 0.631 156 A CB -1.423 17.478 19.000 -0.165 0.000 0.814 156 A HN 0.470 nan 8.150 nan 0.000 0.446 157 G N -0.113 108.690 108.800 0.005 0.000 2.440 157 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 157 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 157 G C 0.523 175.467 174.900 0.074 0.000 1.154 157 G CA 0.942 46.056 45.100 0.025 0.000 0.767 157 G HN 0.476 nan 8.290 nan 0.000 0.552 161 I N 0.593 121.176 120.570 0.021 0.000 2.151 161 I HA -0.199 3.971 4.170 0.000 0.000 0.243 161 I C 2.368 178.404 176.117 -0.136 0.000 1.080 161 I CA 2.006 63.294 61.300 -0.019 0.000 1.339 161 I CB -0.287 37.748 38.000 0.059 0.000 1.039 161 I HN 0.308 nan 8.210 nan 0.000 0.409 162 Y N 1.720 121.832 120.300 -0.314 0.000 2.097 162 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 162 Y C 2.550 178.219 175.900 -0.385 0.000 1.152 162 Y CA 1.632 59.363 58.100 -0.614 0.000 1.136 162 Y CB -0.481 37.343 38.460 -1.061 0.000 0.975 162 Y HN 0.128 nan 8.280 nan 0.000 0.498 163 A N -0.005 122.684 122.820 -0.218 0.000 1.892 163 A HA -0.324 3.996 4.320 0.000 0.000 0.218 163 A C 2.165 179.572 177.584 -0.296 0.000 1.188 163 A CA 2.208 54.115 52.037 -0.216 0.000 0.631 163 A CB -1.002 17.970 19.000 -0.047 0.000 0.822 163 A HN 0.607 nan 8.150 nan 0.000 0.447 164 Q N -0.548 119.113 119.800 -0.233 0.000 2.119 164 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 164 Q C 1.996 177.837 176.000 -0.265 0.000 0.972 164 Q CA 2.353 58.035 55.803 -0.201 0.000 0.847 164 Q CB -0.785 27.874 28.738 -0.133 0.000 0.903 164 Q HN 0.602 nan 8.270 nan 0.000 0.433 165 T N 1.117 115.464 114.554 -0.346 0.000 2.684 165 T HA -0.113 4.237 4.350 0.000 0.000 0.267 165 T C 0.835 175.260 174.700 -0.457 0.000 1.036 165 T CA 0.845 62.725 62.100 -0.367 0.000 1.148 165 T CB -0.404 68.223 68.868 -0.402 0.000 0.863 165 T HN 0.256 nan 8.240 nan 0.000 0.436 172 A N 1.157 123.964 122.820 -0.022 0.000 2.024 172 A HA -0.118 4.202 4.320 0.000 0.000 0.220 172 A C 1.482 178.952 177.584 -0.190 0.000 1.164 172 A CA 1.382 53.362 52.037 -0.095 0.000 0.643 172 A CB -0.675 18.257 19.000 -0.113 0.000 0.806 172 A HN 0.675 nan 8.150 nan 0.000 0.451 173 H N -1.536 117.533 119.070 -0.001 0.000 2.505 173 H HA 0.276 4.832 4.556 -0.000 0.000 0.289 173 H C 1.480 176.878 175.328 0.117 0.000 1.052 173 H CA 0.413 56.488 56.048 0.045 0.000 1.156 173 H CB 0.061 29.843 29.762 0.035 0.000 1.507 173 H HN 0.613 nan 8.280 nan 0.000 0.548 174 G N 1.792 110.688 108.800 0.160 0.000 2.153 174 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 174 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 174 G C 0.199 175.271 174.900 0.287 0.000 0.994 174 G CA 0.076 45.295 45.100 0.199 0.000 0.698 174 G HN 0.360 nan 8.290 nan 0.000 0.521 175 I N 1.397 122.079 120.570 0.186 0.000 2.325 175 I HA 0.540 4.710 4.170 0.000 0.000 0.291 175 I C 0.981 177.159 176.117 0.101 0.000 1.019 175 I CA -0.206 61.139 61.300 0.074 0.000 1.302 175 I CB 1.365 39.373 38.000 0.014 0.000 1.401 175 I HN 0.292 nan 8.210 nan 0.000 0.485 176 A N 5.378 128.293 122.820 0.159 0.000 2.322 176 A HA 0.756 5.076 4.320 0.000 0.000 0.269 176 A C 0.087 177.887 177.584 0.359 0.000 1.094 176 A CA -0.214 51.940 52.037 0.195 0.000 0.807 176 A CB 0.626 19.697 19.000 0.118 0.000 1.047 176 A HN 0.765 nan 8.150 nan 0.000 0.487 177 S N -1.055 114.821 115.700 0.294 0.000 2.607 177 S HA 0.604 5.074 4.470 0.000 0.000 0.273 177 S C -1.089 173.702 174.600 0.318 0.000 1.148 177 S CA -0.624 57.787 58.200 0.351 0.000 0.833 177 S CB 1.239 64.535 63.200 0.160 0.000 1.130 177 S HN 1.588 nan 8.310 nan 0.000 0.470 178 C N 3.205 122.716 119.300 0.351 0.000 2.522 178 C HA 0.698 5.158 4.460 0.000 0.000 0.344 178 C C -2.903 172.234 174.990 0.244 0.000 1.104 178 C CA -1.446 57.744 59.018 0.286 0.000 1.317 178 C CB 0.953 28.922 27.740 0.382 0.000 1.896 178 C HN 0.788 nan 8.230 nan 0.000 0.443 179 P HA 0.270 nan 4.420 nan 0.000 0.276 179 P C -1.345 176.067 177.300 0.187 0.000 1.230 179 P CA 0.422 63.606 63.100 0.139 0.000 0.776 179 P CB 0.609 32.355 31.700 0.077 0.000 0.888 180 Q N 1.505 121.422 119.800 0.196 0.000 2.337 180 Q HA 0.454 4.794 4.340 0.000 0.000 0.264 180 Q C 0.660 176.800 176.000 0.232 0.000 1.007 180 Q CA -0.617 55.326 55.803 0.232 0.000 0.727 180 Q CB 1.931 30.819 28.738 0.250 0.000 1.256 180 Q HN 0.450 nan 8.270 nan 0.000 0.467 181 A N 2.624 125.609 122.820 0.275 0.000 2.015 181 A HA -0.149 4.171 4.320 0.000 0.000 0.219 181 A C 1.743 179.607 177.584 0.466 0.000 1.163 181 A CA 0.991 53.244 52.037 0.361 0.000 0.646 181 A CB -0.209 19.094 19.000 0.506 0.000 0.806 181 A HN 0.739 nan 8.150 nan 0.000 0.448 182 L N 0.080 121.530 121.223 0.377 0.000 2.051 182 L HA -0.206 4.134 4.340 0.000 0.000 0.214 182 L C 2.170 179.310 176.870 0.450 0.000 1.076 182 L CA 1.968 57.024 54.840 0.360 0.000 0.758 182 L CB -0.473 41.694 42.059 0.179 0.000 0.890 182 L HN 0.429 nan 8.230 nan 0.000 0.433 183 L N -0.563 120.863 121.223 0.337 0.000 2.191 183 L HA -0.155 4.185 4.340 0.000 0.000 0.212 183 L C 2.503 179.543 176.870 0.284 0.000 1.103 183 L CA 1.255 56.288 54.840 0.321 0.000 0.769 183 L CB -0.911 41.303 42.059 0.259 0.000 0.908 183 L HN 0.561 nan 8.230 nan 0.000 0.438 184 S N -0.921 114.910 115.700 0.218 0.000 2.561 184 S HA -0.041 4.429 4.470 0.000 0.000 0.225 184 S C 1.429 175.949 174.600 -0.133 0.000 0.977 184 S CA 0.314 58.542 58.200 0.046 0.000 0.926 184 S CB -0.530 62.679 63.200 0.015 0.000 0.769 184 S HN 0.349 nan 8.310 nan 0.000 0.533 185 F N 0.595 120.535 119.950 -0.016 0.000 2.811 185 F HA 0.323 4.850 4.527 0.000 0.000 0.301 185 F C 0.136 175.531 175.800 -0.675 0.000 1.151 185 F CA -0.093 57.726 58.000 -0.302 0.000 1.412 185 F CB 0.004 38.779 39.000 -0.375 0.000 1.113 185 F HN 0.240 nan 8.300 nan 0.000 0.579 186 Y N -1.625 118.782 120.300 0.178 0.000 2.629 186 Y HA 0.473 5.023 4.550 -0.000 0.000 0.282 186 Y C 1.273 177.234 175.900 0.102 0.000 0.994 186 Y CA -0.746 57.434 58.100 0.134 0.000 1.126 186 Y CB -0.365 38.177 38.460 0.136 0.000 1.187 186 Y HN -0.008 nan 8.280 nan 0.000 0.600 187 A N -0.185 122.702 122.820 0.111 0.000 1.917 187 A HA -0.228 4.092 4.320 0.000 0.000 0.219 187 A C 1.776 179.452 177.584 0.152 0.000 1.182 187 A CA 2.507 54.610 52.037 0.109 0.000 0.633 187 A CB -0.252 18.766 19.000 0.029 0.000 0.819 187 A HN 0.417 nan 8.150 nan 0.000 0.448 188 D N -0.843 119.628 120.400 0.117 0.000 2.144 188 D HA -0.068 4.572 4.640 0.000 0.000 0.199 188 D C 2.032 178.410 176.300 0.130 0.000 0.984 188 D CA 1.710 55.775 54.000 0.108 0.000 0.834 188 D CB -0.561 40.286 40.800 0.078 0.000 0.955 188 D HN 0.431 nan 8.370 nan 0.000 0.465 189 T N 0.129 114.781 114.554 0.164 0.000 2.737 189 T HA -0.082 4.268 4.350 0.000 0.000 0.265 189 T C 2.245 177.042 174.700 0.161 0.000 1.038 189 T CA 0.818 63.011 62.100 0.154 0.000 1.144 189 T CB -0.357 68.616 68.868 0.174 0.000 0.866 189 T HN -0.032 nan 8.240 nan 0.000 0.434 190 V N 1.516 121.554 119.914 0.207 0.000 2.287 190 V HA -0.200 3.921 4.120 0.000 0.000 0.248 190 V C 2.667 178.916 176.094 0.260 0.000 1.053 190 V CA 1.662 64.109 62.300 0.243 0.000 1.027 190 V CB -0.603 31.381 31.823 0.269 0.000 0.646 190 V HN 0.363 nan 8.190 nan 0.000 0.447 191 R N -0.103 120.552 120.500 0.259 0.000 2.083 191 R HA -0.188 4.152 4.340 0.000 0.000 0.237 191 R C 2.466 178.813 176.300 0.078 0.000 1.137 191 R CA 1.683 57.879 56.100 0.159 0.000 0.951 191 R CB -0.670 29.707 30.300 0.127 0.000 0.851 191 R HN 0.552 nan 8.270 nan 0.000 0.434 192 A N 1.254 124.122 122.820 0.081 0.000 1.877 192 A HA -0.172 4.148 4.320 0.000 0.000 0.216 192 A C 1.902 179.517 177.584 0.052 0.000 1.186 192 A CA 1.382 53.451 52.037 0.053 0.000 0.620 192 A CB -0.289 18.744 19.000 0.055 0.000 0.822 192 A HN 0.214 nan 8.150 nan 0.000 0.443 193 E N -0.153 120.091 120.200 0.074 0.000 2.204 193 E HA -0.057 4.293 4.350 0.000 0.000 0.194 193 E C 1.581 178.218 176.600 0.062 0.000 0.989 193 E CA 0.781 57.222 56.400 0.068 0.000 0.824 193 E CB -0.192 29.559 29.700 0.086 0.000 0.756 193 E HN 0.682 nan 8.360 nan 0.000 0.477 194 L N -0.650 120.615 121.223 0.071 0.000 2.640 194 L HA 0.251 4.591 4.340 0.000 0.000 0.230 194 L C 1.118 177.991 176.870 0.005 0.000 1.123 194 L CA 0.225 55.096 54.840 0.053 0.000 0.900 194 L CB 0.149 42.267 42.059 0.099 0.000 1.146 194 L HN 0.119 nan 8.230 nan 0.000 0.484 195 G N 1.183 109.979 108.800 -0.006 0.000 2.198 195 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 195 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 195 G C 0.139 174.989 174.900 -0.083 0.000 1.025 195 G CA 0.202 45.281 45.100 -0.034 0.000 0.769 195 G HN 0.149 nan 8.290 nan 0.000 0.507 196 V N 0.007 119.844 119.914 -0.127 0.000 2.509 196 V HA 0.616 4.736 4.120 0.000 0.000 0.284 196 V C 0.436 176.410 176.094 -0.201 0.000 1.047 196 V CA -0.177 61.963 62.300 -0.266 0.000 0.952 196 V CB 1.645 33.118 31.823 -0.582 0.000 0.988 196 V HN 0.434 nan 8.190 nan 0.000 0.469 197 E N 2.958 123.034 120.200 -0.207 0.000 2.367 197 E HA 0.416 4.766 4.350 0.000 0.000 0.273 197 E C -0.499 176.017 176.600 -0.141 0.000 0.903 197 E CA -0.885 55.435 56.400 -0.133 0.000 0.764 197 E CB 1.520 31.160 29.700 -0.099 0.000 1.252 197 E HN 0.684 nan 8.360 nan 0.000 0.446 198 N N 1.880 120.528 118.700 -0.087 0.000 2.735 198 N HA -0.202 4.538 4.740 0.000 0.000 0.248 198 N C -1.027 174.446 175.510 -0.062 0.000 1.083 198 N CA 1.140 54.149 53.050 -0.069 0.000 0.703 198 N CB -0.742 37.701 38.487 -0.073 0.000 1.005 198 N HN 0.488 nan 8.380 nan 0.000 0.550 199 R N -0.016 120.465 120.500 -0.032 0.000 2.698 199 R HA 0.408 4.748 4.340 0.000 0.000 0.275 199 R C -0.343 176.090 176.300 0.221 0.000 1.001 199 R CA -0.764 55.381 56.100 0.074 0.000 0.896 199 R CB 2.168 32.483 30.300 0.026 0.000 1.218 199 R HN -0.056 nan 8.270 nan 0.000 0.462 200 K N 1.568 122.116 120.400 0.247 0.000 2.138 200 K HA 0.331 4.651 4.320 0.000 0.000 0.263 200 K C -0.807 175.971 176.600 0.298 0.000 0.965 200 K CA -0.911 55.470 56.287 0.157 0.000 0.868 200 K CB 1.390 33.806 32.500 -0.141 0.000 1.083 200 K HN 0.160 nan 8.250 nan 0.000 0.443 201 L N 4.724 126.022 121.223 0.125 0.000 2.260 201 L HA 0.257 4.597 4.340 0.000 0.000 0.289 201 L C -0.788 176.166 176.870 0.140 0.000 1.057 201 L CA -0.424 54.338 54.840 -0.130 0.000 0.811 201 L CB 0.447 42.324 42.059 -0.303 0.000 1.184 201 L HN 0.505 nan 8.230 nan 0.000 0.429 205 I N 1.488 122.133 120.570 0.126 0.000 2.439 205 I HA 0.314 4.484 4.170 0.000 0.000 0.283 205 I C 0.246 176.493 176.117 0.216 0.000 1.023 205 I CA -0.593 60.807 61.300 0.167 0.000 1.100 205 I CB 2.001 40.075 38.000 0.124 0.000 1.238 205 I HN 0.326 nan 8.210 nan 0.000 0.445 206 S N 6.421 122.231 115.700 0.184 0.000 2.545 206 S HA 0.671 5.141 4.470 0.000 0.000 0.275 206 S C -0.528 174.124 174.600 0.085 0.000 1.299 206 S CA -0.280 57.937 58.200 0.028 0.000 1.048 206 S CB 0.538 63.779 63.200 0.069 0.000 0.938 206 S HN 0.480 nan 8.310 nan 0.000 0.496 207 F N -0.759 119.010 119.950 -0.301 0.000 2.668 207 F HA 0.940 5.467 4.527 0.000 0.000 0.309 207 F C 0.141 175.794 175.800 -0.244 0.000 1.117 207 F CA -0.400 57.487 58.000 -0.188 0.000 0.951 207 F CB 0.998 39.981 39.000 -0.029 0.000 1.323 207 F HN 0.817 nan 8.300 nan 0.000 0.451 208 G N 0.529 109.382 108.800 0.088 0.000 2.513 208 G HA2 0.255 4.215 3.960 0.000 0.000 0.182 208 G HA3 0.255 4.215 3.960 0.000 0.000 0.182 208 G C -2.457 172.364 174.900 -0.132 0.000 1.190 208 G CA -0.977 44.072 45.100 -0.085 0.000 0.987 208 G HN 0.788 nan 8.290 nan 0.000 0.479 209 Y N 1.334 121.881 120.300 0.412 0.000 2.352 209 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 209 Y C 0.876 176.903 175.900 0.212 0.000 0.992 209 Y CA -0.115 58.148 58.100 0.272 0.000 1.100 209 Y CB 2.001 40.564 38.460 0.172 0.000 1.192 209 Y HN 0.780 nan 8.280 nan 0.000 0.458 210 A N 1.920 124.838 122.820 0.163 0.000 2.498 210 A HA 0.063 4.383 4.320 0.000 0.000 0.239 210 A C -0.139 177.440 177.584 -0.009 0.000 1.068 210 A CA -0.226 51.754 52.037 -0.094 0.000 0.766 210 A CB -0.002 18.931 19.000 -0.110 0.000 1.003 210 A HN 0.730 nan 8.150 nan 0.000 0.497 211 D N 1.637 121.995 120.400 -0.070 0.000 2.441 211 D HA 0.152 4.792 4.640 0.000 0.000 0.221 211 D C 0.033 176.309 176.300 -0.039 0.000 1.156 211 D CA -0.280 53.713 54.000 -0.012 0.000 0.896 211 D CB 0.379 41.183 40.800 0.008 0.000 1.028 211 D HN 0.401 nan 8.370 nan 0.000 0.509 212 D N 1.760 122.148 120.400 -0.019 0.000 2.378 212 D HA -0.116 4.524 4.640 0.000 0.000 0.222 212 D C 1.693 177.980 176.300 -0.022 0.000 0.980 212 D CA 0.831 54.816 54.000 -0.025 0.000 0.907 212 D CB 0.127 40.919 40.800 -0.013 0.000 0.899 212 D HN 0.561 nan 8.370 nan 0.000 0.527 213 T N -2.537 112.009 114.554 -0.014 0.000 3.065 213 T HA 0.296 4.646 4.350 0.000 0.000 0.252 213 T C 0.916 175.607 174.700 -0.015 0.000 1.099 213 T CA -0.205 61.889 62.100 -0.010 0.000 1.063 213 T CB 0.222 69.089 68.868 -0.001 0.000 0.948 213 T HN 0.028 nan 8.240 nan 0.000 0.506 214 A N 0.875 123.680 122.820 -0.024 0.000 2.362 214 A HA 0.800 5.120 4.320 0.000 0.000 0.276 214 A C 1.781 179.340 177.584 -0.041 0.000 1.153 214 A CA -0.029 51.991 52.037 -0.028 0.000 0.813 214 A CB 0.128 19.107 19.000 -0.036 0.000 1.081 214 A HN 0.502 nan 8.150 nan 0.000 0.507 215 A N 2.862 125.662 122.820 -0.035 0.000 1.940 215 A HA -0.093 4.227 4.320 0.000 0.000 0.219 215 A C 2.059 179.605 177.584 -0.063 0.000 1.176 215 A CA 1.971 53.982 52.037 -0.043 0.000 0.631 215 A CB -0.826 18.152 19.000 -0.037 0.000 0.814 215 A HN 1.422 nan 8.150 nan 0.000 0.446 216 V N 0.881 120.752 119.914 -0.073 0.000 2.568 216 V HA -0.219 3.901 4.120 0.000 0.000 0.253 216 V C 1.620 177.647 176.094 -0.111 0.000 1.072 216 V CA 2.411 64.649 62.300 -0.103 0.000 1.084 216 V CB -0.846 30.913 31.823 -0.107 0.000 0.676 216 V HN 0.611 nan 8.190 nan 0.000 0.469 217 N N 0.547 119.182 118.700 -0.108 0.000 2.521 217 N HA 0.019 4.759 4.740 0.000 0.000 0.188 217 N C 1.516 176.979 175.510 -0.078 0.000 1.146 217 N CA 1.027 54.010 53.050 -0.111 0.000 0.893 217 N CB -0.004 38.405 38.487 -0.129 0.000 0.975 217 N HN 0.580 nan 8.380 nan 0.000 0.451 218 G N -0.397 108.364 108.800 -0.066 0.000 2.838 218 G HA2 -0.007 3.953 3.960 0.000 0.000 0.210 218 G HA3 -0.007 3.953 3.960 0.000 0.000 0.210 218 G C 0.465 175.336 174.900 -0.048 0.000 1.153 218 G CA -0.147 44.923 45.100 -0.051 0.000 0.778 218 G HN 0.155 nan 8.290 nan 0.000 0.539 219 V N 1.776 121.655 119.914 -0.058 0.000 2.655 219 V HA 0.337 4.457 4.120 0.000 0.000 0.300 219 V C -0.379 175.697 176.094 -0.030 0.000 1.044 219 V CA -0.255 62.015 62.300 -0.050 0.000 1.095 219 V CB 0.746 32.527 31.823 -0.070 0.000 0.952 219 V HN 0.175 nan 8.190 nan 0.000 0.485 220 R N 6.823 127.312 120.500 -0.018 0.000 2.371 220 R HA 0.442 4.782 4.340 0.000 0.000 0.312 220 R C -0.954 175.351 176.300 0.009 0.000 0.980 220 R CA -0.679 55.416 56.100 -0.008 0.000 0.867 220 R CB 1.260 31.553 30.300 -0.012 0.000 1.163 220 R HN 0.518 nan 8.270 nan 0.000 0.492 221 I N 5.561 126.147 120.570 0.027 0.000 2.416 221 I HA 0.207 4.377 4.170 0.000 0.000 0.288 221 I C -1.147 174.985 176.117 0.026 0.000 1.051 221 I CA -2.096 59.236 61.300 0.054 0.000 1.375 221 I CB 0.387 38.450 38.000 0.104 0.000 1.407 221 I HN 0.267 nan 8.210 nan 0.000 0.516 222 P HA 0.473 nan 4.420 nan 0.000 0.293 222 P C -0.478 176.825 177.300 0.005 0.000 1.304 222 P CA -0.650 62.457 63.100 0.011 0.000 0.767 222 P CB 1.230 32.938 31.700 0.012 0.000 1.247 223 R N -1.415 119.085 120.500 -0.001 0.000 2.854 223 R HA 0.678 5.018 4.340 0.000 0.000 0.271 223 R C -0.392 175.907 176.300 -0.002 0.000 0.994 223 R CA -0.988 55.107 56.100 -0.008 0.000 0.945 223 R CB 1.661 31.954 30.300 -0.012 0.000 1.194 223 R HN 0.668 nan 8.270 nan 0.000 0.476 224 A N 0.696 123.513 122.820 -0.005 0.000 2.425 224 A HA 0.464 4.784 4.320 0.000 0.000 0.242 224 A C 0.714 178.302 177.584 0.005 0.000 1.077 224 A CA 0.401 52.438 52.037 0.000 0.000 0.781 224 A CB -0.048 18.950 19.000 -0.004 0.000 1.020 224 A HN 0.702 nan 8.150 nan 0.000 0.494 225 G N -0.570 108.236 108.800 0.011 0.000 2.664 225 G HA2 0.316 4.276 3.960 0.000 0.000 0.242 225 G HA3 0.316 4.276 3.960 0.000 0.000 0.242 225 G C 0.821 175.736 174.900 0.026 0.000 1.225 225 G CA 0.155 45.266 45.100 0.018 0.000 0.849 225 G HN 1.170 nan 8.290 nan 0.000 0.581 226 L N 1.354 122.601 121.223 0.040 0.000 2.079 226 L HA -0.137 4.203 4.340 0.000 0.000 0.210 226 L C 2.964 179.879 176.870 0.075 0.000 1.081 226 L CA 2.852 57.732 54.840 0.067 0.000 0.752 226 L CB -0.543 41.577 42.059 0.102 0.000 0.896 226 L HN 0.631 nan 8.230 nan 0.000 0.433 227 S N -1.651 114.089 115.700 0.066 0.000 2.469 227 S HA -0.103 4.367 4.470 0.000 0.000 0.238 227 S C 1.632 176.253 174.600 0.035 0.000 0.998 227 S CA 0.947 59.184 58.200 0.062 0.000 0.957 227 S CB -0.509 62.720 63.200 0.049 0.000 0.764 227 S HN 0.584 nan 8.310 nan 0.000 0.514 228 E N 1.483 121.697 120.200 0.024 0.000 2.250 228 E HA 0.022 4.372 4.350 0.000 0.000 0.192 228 E C 2.112 178.711 176.600 -0.000 0.000 0.986 228 E CA 1.504 57.911 56.400 0.011 0.000 0.849 228 E CB -0.442 29.264 29.700 0.010 0.000 0.797 228 E HN 0.883 nan 8.360 nan 0.000 0.482 229 T N -2.457 112.094 114.554 -0.006 0.000 2.969 229 T HA 0.148 4.498 4.350 0.000 0.000 0.250 229 T C 0.858 175.526 174.700 -0.054 0.000 1.021 229 T CA -0.036 62.050 62.100 -0.024 0.000 1.003 229 T CB 0.356 69.211 68.868 -0.022 0.000 1.040 229 T HN -0.148 nan 8.240 nan 0.000 0.492 230 T N 1.813 116.328 114.554 -0.065 0.000 2.876 230 T HA 0.659 5.009 4.350 0.000 0.000 0.289 230 T C -1.112 173.478 174.700 -0.182 0.000 1.014 230 T CA -0.807 61.190 62.100 -0.172 0.000 0.986 230 T CB 2.672 71.418 68.868 -0.203 0.000 1.021 230 T HN 0.275 nan 8.240 nan 0.000 0.458 231 R N 1.972 122.297 120.500 -0.292 0.000 2.532 231 R HA 0.561 4.901 4.340 0.000 0.000 0.297 231 R C -1.721 174.396 176.300 -0.305 0.000 0.984 231 R CA -0.649 55.346 56.100 -0.175 0.000 0.884 231 R CB 0.806 31.058 30.300 -0.080 0.000 1.182 231 R HN 0.499 nan 8.270 nan 0.000 0.442 232 F N 2.471 122.422 119.950 0.000 0.000 2.420 232 F HA 0.414 4.941 4.527 0.000 0.000 0.342 232 F C 0.407 176.208 175.800 0.001 0.000 1.113 232 F CA -0.240 57.760 58.000 0.000 0.000 1.059 232 F CB 2.132 41.131 39.000 -0.001 0.000 1.128 232 F HN 0.525 nan 8.300 nan 0.000 0.475 233 S N 4.317 120.103 115.700 0.143 0.000 2.569 233 S HA 0.947 5.417 4.470 0.000 0.000 0.280 233 S C -0.818 173.830 174.600 0.080 0.000 1.111 233 S CA -1.023 57.231 58.200 0.090 0.000 0.887 233 S CB 2.916 66.143 63.200 0.045 0.000 1.095 233 S HN 0.848 nan 8.310 nan 0.000 0.476 234 R N 0.000 120.535 120.500 0.058 0.000 2.786 234 R HA 0.000 4.340 4.340 0.000 0.000 0.208 234 R CA 0.000 56.126 56.100 0.043 0.000 0.921 234 R CB 0.000 30.326 30.300 0.043 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535