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 2pyb_1_C DATA FIRST_RESID 11 DATA SEQUENCE DDLDAIQLKL QELLASLHIF YSNLRGIHWN IKDTNFFVIH KKTQKLYEYI DATA SEQUENCE EKIIDIVAER SRMLGYDSEF RYSEFMKKSF IKELDIESTS NFLPSMESIV DATA SEQUENCE CSLTEILKNI FGMRKLIDTA GDYGTANIMD DIMSDLEKHL WMHKALLENC DATA SEQUENCE D 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.323 176.300 0.038 0.000 2.045 11 D CA 0.000 54.002 54.000 0.004 0.000 0.868 11 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 12 D N 1.732 122.158 120.400 0.043 0.000 2.303 12 D HA -0.042 4.599 4.640 0.002 0.000 0.233 12 D C 0.816 177.176 176.300 0.101 0.000 1.313 12 D CA 0.966 55.001 54.000 0.057 0.000 0.883 12 D CB 0.390 41.212 40.800 0.038 0.000 1.220 12 D HN 0.336 nan 8.370 nan 0.000 0.490 13 L N -0.053 121.220 121.223 0.084 0.000 3.512 13 L HA -0.220 4.121 4.340 0.002 0.000 0.446 13 L C 0.224 177.159 176.870 0.108 0.000 1.290 13 L CA 0.702 55.590 54.840 0.081 0.000 0.871 13 L CB -1.096 41.014 42.059 0.084 0.000 1.767 13 L HN 0.674 nan 8.230 nan 0.000 0.855 14 D N -0.899 119.570 120.400 0.116 0.000 2.380 14 D HA 0.164 4.805 4.640 0.002 0.000 0.212 14 D C 1.760 178.057 176.300 -0.004 0.000 1.021 14 D CA 0.948 55.039 54.000 0.151 0.000 0.884 14 D CB 0.361 41.283 40.800 0.204 0.000 1.001 14 D HN 0.438 nan 8.370 nan 0.000 0.506 15 A N 1.816 124.636 122.820 -0.000 0.000 2.573 15 A HA -0.240 4.081 4.320 0.002 0.000 0.211 15 A C 2.180 179.733 177.584 -0.052 0.000 1.231 15 A CA 2.591 54.617 52.037 -0.018 0.000 0.977 15 A CB -1.490 17.503 19.000 -0.011 0.000 0.761 15 A HN 0.409 nan 8.150 nan 0.000 0.549 16 I N -2.095 118.439 120.570 -0.061 0.000 2.850 16 I HA -0.193 3.979 4.170 0.002 0.000 0.266 16 I C 2.274 178.315 176.117 -0.127 0.000 1.257 16 I CA 1.665 62.922 61.300 -0.073 0.000 1.465 16 I CB -0.783 37.184 38.000 -0.054 0.000 1.091 16 I HN 0.424 nan 8.210 nan 0.000 0.467 17 Q N 1.914 121.584 119.800 -0.217 0.000 2.049 17 Q HA -0.108 4.233 4.340 0.002 0.000 0.198 17 Q C 2.152 177.967 176.000 -0.307 0.000 0.971 17 Q CA 1.562 57.118 55.803 -0.413 0.000 0.833 17 Q CB -0.350 27.808 28.738 -0.967 0.000 0.896 17 Q HN 0.518 nan 8.270 nan 0.000 0.434 18 L N 1.037 122.148 121.223 -0.188 0.000 2.362 18 L HA -0.094 4.247 4.340 0.002 0.000 0.219 18 L C 1.836 178.677 176.870 -0.049 0.000 1.134 18 L CA 1.493 56.291 54.840 -0.068 0.000 0.807 18 L CB -0.093 41.962 42.059 -0.008 0.000 0.927 18 L HN 0.070 nan 8.230 nan 0.000 0.447 19 K N -1.680 118.684 120.400 -0.061 0.000 2.305 19 K HA -0.011 4.310 4.320 0.002 0.000 0.199 19 K C 1.781 178.370 176.600 -0.017 0.000 1.047 19 K CA 0.275 56.543 56.287 -0.032 0.000 0.976 19 K CB 0.050 32.533 32.500 -0.029 0.000 0.765 19 K HN 0.146 nan 8.250 nan 0.000 0.474 20 L N 2.152 123.350 121.223 -0.040 0.000 2.046 20 L HA -0.224 4.117 4.340 0.002 0.000 0.208 20 L C 2.652 179.539 176.870 0.027 0.000 1.077 20 L CA 1.755 56.586 54.840 -0.016 0.000 0.747 20 L CB -0.888 41.141 42.059 -0.050 0.000 0.896 20 L HN 0.290 nan 8.230 nan 0.000 0.432 21 Q N -0.526 119.288 119.800 0.025 0.000 2.226 21 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 21 Q C 1.649 177.705 176.000 0.093 0.000 0.975 21 Q CA 1.618 57.462 55.803 0.068 0.000 0.866 21 Q CB -0.299 28.462 28.738 0.040 0.000 0.915 21 Q HN 0.591 nan 8.270 nan 0.000 0.440 22 E N 0.608 120.843 120.200 0.057 0.000 2.051 22 E HA -0.169 4.182 4.350 0.002 0.000 0.192 22 E C 2.078 178.737 176.600 0.098 0.000 0.991 22 E CA 1.282 57.720 56.400 0.064 0.000 0.799 22 E CB -0.063 29.652 29.700 0.025 0.000 0.748 22 E HN 0.327 nan 8.360 nan 0.000 0.449 23 L N 0.992 122.264 121.223 0.082 0.000 2.068 23 L HA -0.043 4.298 4.340 0.002 0.000 0.204 23 L C 2.389 179.320 176.870 0.102 0.000 1.076 23 L CA 0.854 55.745 54.840 0.084 0.000 0.753 23 L CB -0.272 41.822 42.059 0.059 0.000 0.910 23 L HN 0.098 nan 8.230 nan 0.000 0.439 24 L N -0.530 120.761 121.223 0.112 0.000 2.137 24 L HA -0.278 4.063 4.340 0.002 0.000 0.213 24 L C 2.310 179.327 176.870 0.245 0.000 1.085 24 L CA 1.793 56.725 54.840 0.154 0.000 0.760 24 L CB -0.355 41.813 42.059 0.181 0.000 0.893 24 L HN 0.368 nan 8.230 nan 0.000 0.434 25 A N -1.457 121.542 122.820 0.300 0.000 1.874 25 A HA -0.099 4.222 4.320 0.002 0.000 0.214 25 A C 2.254 179.971 177.584 0.223 0.000 1.189 25 A CA 1.463 53.766 52.037 0.442 0.000 0.615 25 A CB -0.592 18.647 19.000 0.397 0.000 0.830 25 A HN 0.487 nan 8.150 nan 0.000 0.443 26 S N -0.271 115.532 115.700 0.172 0.000 2.561 26 S HA 0.037 4.508 4.470 0.002 0.000 0.225 26 S C 1.493 176.165 174.600 0.120 0.000 0.977 26 S CA 0.544 58.827 58.200 0.139 0.000 0.926 26 S CB -0.096 63.182 63.200 0.129 0.000 0.769 26 S HN 0.308 nan 8.310 nan 0.000 0.533 27 L N 0.880 122.155 121.223 0.087 0.000 2.127 27 L HA 0.131 4.473 4.340 0.002 0.000 0.203 27 L C 2.037 178.945 176.870 0.063 0.000 1.080 27 L CA 1.572 56.461 54.840 0.081 0.000 0.768 27 L CB -0.703 41.357 42.059 0.001 0.000 0.924 27 L HN 0.275 nan 8.230 nan 0.000 0.444 28 H N -1.055 117.947 119.070 -0.114 0.000 2.555 28 H HA 0.142 4.699 4.556 0.002 0.000 0.269 28 H C 2.042 177.347 175.328 -0.037 0.000 0.988 28 H CA 0.787 56.728 56.048 -0.179 0.000 1.178 28 H CB 0.486 29.826 29.762 -0.703 0.000 1.373 28 H HN 0.279 nan 8.280 nan 0.000 0.588 29 I N -1.145 119.506 120.570 0.136 0.000 2.731 29 I HA -0.191 3.981 4.170 0.002 0.000 0.260 29 I C 1.937 178.161 176.117 0.179 0.000 1.138 29 I CA 0.364 61.745 61.300 0.136 0.000 1.461 29 I CB -0.172 37.910 38.000 0.137 0.000 1.128 29 I HN 0.054 nan 8.210 nan 0.000 0.438 30 F N 0.946 120.918 119.950 0.037 0.000 2.456 30 F HA -0.177 4.353 4.527 0.005 0.000 0.298 30 F C 2.274 178.087 175.800 0.022 0.000 1.104 30 F CA 0.822 58.829 58.000 0.012 0.000 1.435 30 F CB -0.454 38.553 39.000 0.013 0.000 1.078 30 F HN 0.027 nan 8.300 nan 0.000 0.546 31 Y N 0.805 121.077 120.300 -0.046 0.000 2.036 31 Y HA -0.209 4.342 4.550 0.002 0.000 0.273 31 Y C 2.619 178.370 175.900 -0.248 0.000 1.135 31 Y CA 2.269 60.274 58.100 -0.159 0.000 1.106 31 Y CB -1.050 37.383 38.460 -0.045 0.000 0.976 31 Y HN -0.049 nan 8.280 nan 0.000 0.483 32 S N 0.884 116.381 115.700 -0.339 0.000 2.507 32 S HA -0.123 4.348 4.470 0.002 0.000 0.235 32 S C 1.574 175.948 174.600 -0.377 0.000 0.988 32 S CA 0.802 58.707 58.200 -0.491 0.000 0.944 32 S CB -0.357 62.709 63.200 -0.222 0.000 0.762 32 S HN 0.518 nan 8.310 nan 0.000 0.526 33 N N 1.654 120.200 118.700 -0.255 0.000 2.207 33 N HA 0.103 4.845 4.740 0.002 0.000 0.182 33 N C 1.623 176.968 175.510 -0.275 0.000 1.020 33 N CA 0.629 53.574 53.050 -0.175 0.000 0.858 33 N CB -0.417 38.040 38.487 -0.049 0.000 0.991 33 N HN 0.332 nan 8.380 nan 0.000 0.427 34 L N 1.052 122.018 121.223 -0.429 0.000 2.012 34 L HA -0.124 4.218 4.340 0.002 0.000 0.210 34 L C 1.935 178.568 176.870 -0.395 0.000 1.073 34 L CA 1.293 55.883 54.840 -0.417 0.000 0.748 34 L CB -0.251 41.523 42.059 -0.474 0.000 0.891 34 L HN 0.064 nan 8.230 nan 0.000 0.431 35 R N -0.308 119.710 120.500 -0.802 0.000 2.346 35 R HA -0.034 4.307 4.340 0.002 0.000 0.199 35 R C 1.721 177.435 176.300 -0.977 0.000 1.015 35 R CA 0.498 55.853 56.100 -1.241 0.000 1.058 35 R CB -0.211 29.026 30.300 -1.772 0.000 0.921 35 R HN 0.432 nan 8.270 nan 0.000 0.475 36 G N 0.060 108.606 108.800 -0.425 0.000 2.798 36 G HA2 -0.012 3.950 3.960 0.002 0.000 0.200 36 G HA3 -0.012 3.950 3.960 0.002 0.000 0.200 36 G C 1.271 176.172 174.900 0.003 0.000 1.092 36 G CA -0.245 44.786 45.100 -0.115 0.000 0.800 36 G HN 0.069 nan 8.290 nan 0.000 0.566 37 I N 0.548 121.100 120.570 -0.030 0.000 2.179 37 I HA -0.188 3.983 4.170 0.002 0.000 0.242 37 I C 2.503 178.677 176.117 0.095 0.000 1.088 37 I CA 1.563 62.891 61.300 0.048 0.000 1.357 37 I CB -0.229 37.785 38.000 0.024 0.000 1.051 37 I HN 0.207 nan 8.210 nan 0.000 0.409 38 H N -0.150 118.898 119.070 -0.037 0.000 2.422 38 H HA -0.225 4.332 4.556 0.002 0.000 0.298 38 H C 1.738 177.225 175.328 0.264 0.000 1.098 38 H CA 1.944 58.020 56.048 0.047 0.000 1.315 38 H CB 0.055 29.771 29.762 -0.078 0.000 1.382 38 H HN 0.315 nan 8.280 nan 0.000 0.523 39 W N -0.032 121.289 121.300 0.035 0.000 2.588 39 W HA 0.115 4.777 4.660 0.003 0.000 0.277 39 W C 1.548 178.057 176.519 -0.016 0.000 1.221 39 W CA 0.257 57.591 57.345 -0.017 0.000 1.355 39 W CB -0.408 29.060 29.460 0.014 0.000 1.083 39 W HN 0.285 nan 8.180 nan 0.000 0.581 40 N N 1.201 120.040 118.700 0.231 0.000 2.409 40 N HA 0.010 4.751 4.740 0.002 0.000 0.174 40 N C 1.020 176.591 175.510 0.101 0.000 1.037 40 N CA 0.367 53.496 53.050 0.132 0.000 0.898 40 N CB -0.165 38.392 38.487 0.117 0.000 1.010 40 N HN 0.121 nan 8.380 nan 0.000 0.445 41 I N 0.506 121.149 120.570 0.122 0.000 3.299 41 I HA -0.214 3.957 4.170 0.002 0.000 0.351 41 I C -0.335 175.861 176.117 0.132 0.000 1.161 41 I CA 0.938 62.313 61.300 0.125 0.000 1.513 41 I CB -0.172 37.915 38.000 0.145 0.000 1.264 41 I HN -0.072 nan 8.210 nan 0.000 0.505 42 K N 4.121 124.558 120.400 0.061 0.000 2.897 42 K HA 0.425 4.746 4.320 0.002 0.000 0.243 42 K C -1.416 175.158 176.600 -0.044 0.000 1.189 42 K CA -0.476 55.783 56.287 -0.046 0.000 1.032 42 K CB 1.009 33.452 32.500 -0.095 0.000 1.302 42 K HN 0.673 nan 8.250 nan 0.000 0.568 43 D N -1.149 119.259 120.400 0.013 0.000 2.636 43 D HA 0.316 4.957 4.640 0.002 0.000 0.275 43 D C 0.865 177.172 176.300 0.013 0.000 1.130 43 D CA -0.406 53.591 54.000 -0.006 0.000 1.031 43 D CB 1.852 42.652 40.800 -0.000 0.000 1.451 43 D HN 0.062 nan 8.370 nan 0.000 0.505 44 T N -0.450 114.105 114.554 0.002 0.000 2.732 44 T HA -0.093 4.258 4.350 0.002 0.000 0.261 44 T C 1.287 176.030 174.700 0.072 0.000 1.040 44 T CA 1.279 63.389 62.100 0.017 0.000 1.145 44 T CB -0.411 68.459 68.868 0.004 0.000 0.866 44 T HN 0.366 nan 8.240 nan 0.000 0.427 45 N N 1.265 120.001 118.700 0.059 0.000 2.137 45 N HA -0.079 4.662 4.740 0.002 0.000 0.190 45 N C 1.141 176.723 175.510 0.121 0.000 1.017 45 N CA 0.865 53.957 53.050 0.070 0.000 0.859 45 N CB -0.663 37.836 38.487 0.020 0.000 1.002 45 N HN 0.277 nan 8.380 nan 0.000 0.428 46 F N 0.541 120.453 119.950 -0.062 0.000 2.557 46 F HA -0.530 3.999 4.527 0.002 0.000 0.229 46 F C 1.596 177.379 175.800 -0.029 0.000 1.359 46 F CA 1.932 59.853 58.000 -0.131 0.000 1.880 46 F CB -1.458 37.337 39.000 -0.342 0.000 0.549 46 F HN 0.098 nan 8.300 nan 0.000 0.350 47 F N -0.237 119.607 119.950 -0.176 0.000 2.079 47 F HA -0.410 4.118 4.527 0.002 0.000 0.296 47 F C 2.257 177.960 175.800 -0.161 0.000 1.084 47 F CA 2.081 59.967 58.000 -0.191 0.000 1.236 47 F CB -1.134 37.892 39.000 0.043 0.000 0.984 47 F HN 0.100 nan 8.300 nan 0.000 0.488 48 V N -0.269 119.701 119.914 0.094 0.000 2.239 48 V HA -0.251 3.871 4.120 0.002 0.000 0.242 48 V C 1.953 178.014 176.094 -0.055 0.000 1.038 48 V CA 1.660 63.965 62.300 0.009 0.000 1.002 48 V CB -0.518 31.307 31.823 0.004 0.000 0.641 48 V HN 0.262 nan 8.190 nan 0.000 0.449 49 I N -0.138 120.394 120.570 -0.063 0.000 3.102 49 I HA -0.222 3.950 4.170 0.002 0.000 0.278 49 I C 1.955 178.033 176.117 -0.066 0.000 1.316 49 I CA 1.460 62.722 61.300 -0.064 0.000 1.425 49 I CB -0.494 37.483 38.000 -0.038 0.000 1.073 49 I HN 0.485 nan 8.210 nan 0.000 0.503 50 H N -0.403 118.509 119.070 -0.264 0.000 2.553 50 H HA 0.157 4.715 4.556 0.002 0.000 0.276 50 H C 2.008 177.317 175.328 -0.031 0.000 0.979 50 H CA 1.259 57.138 56.048 -0.281 0.000 1.268 50 H CB 0.264 29.589 29.762 -0.729 0.000 1.450 50 H HN 0.248 nan 8.280 nan 0.000 0.527 51 K N -0.090 120.217 120.400 -0.156 0.000 2.099 51 K HA -0.009 4.312 4.320 0.002 0.000 0.203 51 K C 1.937 178.403 176.600 -0.224 0.000 1.047 51 K CA 0.959 57.136 56.287 -0.184 0.000 0.963 51 K CB 0.214 32.654 32.500 -0.100 0.000 0.759 51 K HN -0.036 nan 8.250 nan 0.000 0.451 52 K N 1.170 121.462 120.400 -0.179 0.000 2.283 52 K HA -0.050 4.272 4.320 0.002 0.000 0.202 52 K C 1.595 178.055 176.600 -0.233 0.000 1.048 52 K CA 1.613 57.776 56.287 -0.207 0.000 0.948 52 K CB -0.280 32.125 32.500 -0.159 0.000 0.742 52 K HN 0.009 nan 8.250 nan 0.000 0.458 53 T N 0.194 114.638 114.554 -0.184 0.000 2.896 53 T HA -0.100 4.252 4.350 0.002 0.000 0.263 53 T C 1.640 176.057 174.700 -0.472 0.000 1.050 53 T CA 1.140 63.132 62.100 -0.180 0.000 1.140 53 T CB -0.134 68.733 68.868 -0.001 0.000 0.877 53 T HN 0.409 nan 8.240 nan 0.000 0.457 54 Q N 1.169 120.564 119.800 -0.675 0.000 2.084 54 Q HA -0.094 4.248 4.340 0.002 0.000 0.202 54 Q C 2.184 177.463 176.000 -1.202 0.000 0.978 54 Q CA 1.376 56.316 55.803 -1.438 0.000 0.844 54 Q CB -0.097 28.078 28.738 -0.939 0.000 0.898 54 Q HN 0.355 nan 8.270 nan 0.000 0.426 55 K N -0.107 119.884 120.400 -0.681 0.000 2.442 55 K HA -0.067 4.254 4.320 0.002 0.000 0.198 55 K C 1.740 177.935 176.600 -0.676 0.000 1.042 55 K CA 0.343 56.272 56.287 -0.598 0.000 0.958 55 K CB 0.140 32.331 32.500 -0.514 0.000 0.766 55 K HN 0.294 nan 8.250 nan 0.000 0.474 56 L N -0.190 120.691 121.223 -0.570 0.000 2.265 56 L HA -0.051 4.291 4.340 0.002 0.000 0.195 56 L C 2.049 178.801 176.870 -0.196 0.000 1.083 56 L CA 0.353 54.936 54.840 -0.428 0.000 0.798 56 L CB -0.294 41.540 42.059 -0.375 0.000 0.989 56 L HN 0.239 nan 8.230 nan 0.000 0.472 57 Y N -0.415 119.751 120.300 -0.225 0.000 2.574 57 Y HA -0.134 4.417 4.550 0.002 0.000 0.294 57 Y C 2.005 177.959 175.900 0.090 0.000 1.142 57 Y CA 0.948 58.982 58.100 -0.110 0.000 1.314 57 Y CB -0.940 37.323 38.460 -0.328 0.000 0.991 57 Y HN 0.294 nan 8.280 nan 0.000 0.555 58 E N -1.002 119.224 120.200 0.043 0.000 2.170 58 E HA -0.102 4.249 4.350 0.002 0.000 0.191 58 E C 1.010 177.754 176.600 0.239 0.000 0.981 58 E CA 0.582 57.085 56.400 0.172 0.000 0.830 58 E CB -0.139 29.545 29.700 -0.027 0.000 0.775 58 E HN 0.523 nan 8.360 nan 0.000 0.470 59 Y N -0.329 119.937 120.300 -0.057 0.000 2.448 59 Y HA 0.040 4.591 4.550 0.002 0.000 0.289 59 Y C 1.809 177.724 175.900 0.024 0.000 1.114 59 Y CA 0.315 58.408 58.100 -0.013 0.000 1.235 59 Y CB 0.202 38.654 38.460 -0.015 0.000 1.045 59 Y HN 0.174 nan 8.280 nan 0.000 0.554 60 I N -2.275 118.408 120.570 0.188 0.000 3.793 60 I HA 0.136 4.308 4.170 0.002 0.000 0.315 60 I C 1.707 177.839 176.117 0.024 0.000 1.275 60 I CA 0.509 61.891 61.300 0.137 0.000 1.214 60 I CB -0.611 37.511 38.000 0.204 0.000 1.018 60 I HN 0.068 nan 8.210 nan 0.000 0.439 61 E N 2.167 122.380 120.200 0.023 0.000 2.076 61 E HA -0.158 4.194 4.350 0.002 0.000 0.190 61 E C 1.860 178.380 176.600 -0.133 0.000 0.979 61 E CA 1.000 57.315 56.400 -0.141 0.000 0.807 61 E CB 0.065 29.752 29.700 -0.022 0.000 0.761 61 E HN 0.530 nan 8.360 nan 0.000 0.454 62 K N 0.078 120.434 120.400 -0.074 0.000 2.288 62 K HA -0.029 4.293 4.320 0.002 0.000 0.201 62 K C 1.790 178.354 176.600 -0.060 0.000 1.048 62 K CA 0.495 56.733 56.287 -0.081 0.000 0.956 62 K CB 0.173 32.606 32.500 -0.111 0.000 0.746 62 K HN 0.218 nan 8.250 nan 0.000 0.461 63 I N 0.898 121.446 120.570 -0.037 0.000 2.617 63 I HA -0.131 4.041 4.170 0.002 0.000 0.256 63 I C 1.939 178.032 176.117 -0.039 0.000 1.167 63 I CA 1.142 62.435 61.300 -0.012 0.000 1.469 63 I CB -0.571 37.451 38.000 0.036 0.000 1.098 63 I HN 0.142 nan 8.210 nan 0.000 0.436 64 I N 0.710 121.220 120.570 -0.101 0.000 2.353 64 I HA -0.273 3.899 4.170 0.002 0.000 0.248 64 I C 2.209 178.269 176.117 -0.095 0.000 1.119 64 I CA 1.462 62.671 61.300 -0.151 0.000 1.417 64 I CB -0.187 37.585 38.000 -0.379 0.000 1.078 64 I HN 0.199 nan 8.210 nan 0.000 0.421 65 D N 1.414 121.760 120.400 -0.089 0.000 2.103 65 D HA -0.168 4.473 4.640 0.002 0.000 0.199 65 D C 2.200 178.490 176.300 -0.017 0.000 0.978 65 D CA 1.352 55.326 54.000 -0.043 0.000 0.829 65 D CB -0.047 40.724 40.800 -0.048 0.000 0.981 65 D HN 0.433 nan 8.370 nan 0.000 0.464 66 I N -1.450 119.107 120.570 -0.022 0.000 2.179 66 I HA -0.162 4.009 4.170 0.002 0.000 0.242 66 I C 2.155 178.273 176.117 0.001 0.000 1.088 66 I CA 0.721 62.015 61.300 -0.009 0.000 1.357 66 I CB -0.829 37.164 38.000 -0.012 0.000 1.051 66 I HN -0.087 nan 8.210 nan 0.000 0.409 67 V N 2.005 121.919 119.914 0.000 0.000 2.453 67 V HA -0.316 3.805 4.120 0.002 0.000 0.252 67 V C 3.061 179.168 176.094 0.022 0.000 1.068 67 V CA 2.195 64.501 62.300 0.010 0.000 1.070 67 V CB -1.007 30.823 31.823 0.013 0.000 0.664 67 V HN 0.657 nan 8.190 nan 0.000 0.461 68 A N -0.943 121.895 122.820 0.030 0.000 1.929 68 A HA -0.173 4.149 4.320 0.002 0.000 0.216 68 A C 2.119 179.731 177.584 0.047 0.000 1.176 68 A CA 1.421 53.491 52.037 0.055 0.000 0.628 68 A CB -0.357 18.687 19.000 0.073 0.000 0.816 68 A HN 0.607 nan 8.150 nan 0.000 0.444 69 E N -0.887 119.331 120.200 0.030 0.000 2.427 69 E HA -0.121 4.231 4.350 0.002 0.000 0.196 69 E C 2.049 178.664 176.600 0.025 0.000 1.028 69 E CA 0.615 57.032 56.400 0.027 0.000 0.864 69 E CB -0.009 29.701 29.700 0.016 0.000 0.813 69 E HN 0.593 nan 8.360 nan 0.000 0.514 70 R N 0.960 121.470 120.500 0.018 0.000 2.075 70 R HA -0.115 4.226 4.340 0.002 0.000 0.232 70 R C 2.258 178.565 176.300 0.012 0.000 1.126 70 R CA 1.795 57.901 56.100 0.010 0.000 0.963 70 R CB -0.543 29.756 30.300 -0.002 0.000 0.858 70 R HN 0.022 nan 8.270 nan 0.000 0.435 71 S N 0.331 116.041 115.700 0.017 0.000 2.378 71 S HA -0.199 4.273 4.470 0.002 0.000 0.221 71 S C 2.016 176.673 174.600 0.095 0.000 1.037 71 S CA 1.324 59.545 58.200 0.036 0.000 1.069 71 S CB -0.351 62.889 63.200 0.068 0.000 1.006 71 S HN 0.445 nan 8.310 nan 0.000 0.423 72 R N 0.065 120.617 120.500 0.088 0.000 2.185 72 R HA -0.083 4.258 4.340 0.002 0.000 0.247 72 R C 2.323 178.663 176.300 0.066 0.000 1.159 72 R CA 1.287 57.436 56.100 0.081 0.000 0.988 72 R CB -0.689 29.646 30.300 0.058 0.000 0.871 72 R HN 0.505 nan 8.270 nan 0.000 0.458 73 M N 0.377 120.008 119.600 0.052 0.000 2.073 73 M HA -0.178 4.304 4.480 0.002 0.000 0.258 73 M C 2.288 178.618 176.300 0.049 0.000 1.070 73 M CA 1.698 57.022 55.300 0.039 0.000 1.103 73 M CB -0.985 31.631 32.600 0.027 0.000 1.321 73 M HN 0.086 nan 8.290 nan 0.000 0.405 74 L N -2.038 119.227 121.223 0.070 0.000 1.947 74 L HA 0.011 4.352 4.340 0.002 0.000 0.211 74 L C 2.184 179.123 176.870 0.116 0.000 1.098 74 L CA 1.449 56.346 54.840 0.095 0.000 0.767 74 L CB -1.119 41.011 42.059 0.117 0.000 0.891 74 L HN 0.457 nan 8.230 nan 0.000 0.436 75 G N -3.617 105.296 108.800 0.188 0.000 3.163 75 G HA2 0.068 4.029 3.960 0.002 0.000 0.152 75 G HA3 0.068 4.029 3.960 0.002 0.000 0.152 75 G C -0.240 174.722 174.900 0.103 0.000 1.379 75 G CA -0.400 44.766 45.100 0.109 0.000 0.789 75 G HN 0.015 nan 8.290 nan 0.000 0.960 76 Y N 2.086 122.392 120.300 0.009 0.000 2.550 76 Y HA 0.365 4.916 4.550 0.002 0.000 0.343 76 Y C -0.097 175.813 175.900 0.016 0.000 1.245 76 Y CA 0.030 58.137 58.100 0.011 0.000 1.462 76 Y CB 0.582 39.049 38.460 0.012 0.000 1.340 76 Y HN -0.065 nan 8.280 nan 0.000 0.604 77 D N 0.927 121.411 120.400 0.139 0.000 2.441 77 D HA 0.130 4.771 4.640 0.002 0.000 0.231 77 D C -0.177 176.196 176.300 0.121 0.000 1.073 77 D CA -0.270 53.790 54.000 0.100 0.000 0.850 77 D CB 1.243 42.070 40.800 0.045 0.000 1.062 77 D HN 0.411 nan 8.370 nan 0.000 0.524 78 S N 1.884 117.663 115.700 0.131 0.000 2.560 78 S HA -0.041 4.431 4.470 0.002 0.000 0.276 78 S C 0.343 175.022 174.600 0.132 0.000 1.350 78 S CA 0.052 58.331 58.200 0.131 0.000 1.024 78 S CB 0.789 64.069 63.200 0.135 0.000 0.864 78 S HN 0.454 nan 8.310 nan 0.000 0.536 79 E N 0.691 120.942 120.200 0.086 0.000 2.243 79 E HA 0.567 4.919 4.350 0.002 0.000 0.260 79 E C -0.140 176.508 176.600 0.079 0.000 0.985 79 E CA -0.588 55.785 56.400 -0.044 0.000 0.858 79 E CB 0.728 30.300 29.700 -0.213 0.000 1.210 79 E HN 0.647 nan 8.360 nan 0.000 0.411 80 F N -1.259 118.575 119.950 -0.193 0.000 3.087 80 F HA 0.467 4.996 4.527 0.003 0.000 0.371 80 F C 0.190 175.701 175.800 -0.481 0.000 1.144 80 F CA -0.790 57.117 58.000 -0.155 0.000 1.030 80 F CB 0.046 39.009 39.000 -0.061 0.000 1.366 80 F HN 0.101 nan 8.300 nan 0.000 0.522 81 R N 0.664 120.577 120.500 -0.978 0.000 2.694 81 R HA 0.156 4.497 4.340 0.002 0.000 0.268 81 R C 0.110 175.876 176.300 -0.889 0.000 1.061 81 R CA -0.063 55.506 56.100 -0.885 0.000 1.133 81 R CB 0.472 30.366 30.300 -0.678 0.000 1.020 81 R HN 0.253 nan 8.270 nan 0.000 0.475 82 Y N -0.373 119.835 120.300 -0.153 0.000 2.397 82 Y HA -0.107 4.444 4.550 0.002 0.000 0.292 82 Y C 2.533 178.426 175.900 -0.011 0.000 1.115 82 Y CA 0.693 58.833 58.100 0.066 0.000 1.208 82 Y CB -0.342 38.204 38.460 0.143 0.000 1.046 82 Y HN 0.608 nan 8.280 nan 0.000 0.552 83 S N 0.404 116.131 115.700 0.045 0.000 2.387 83 S HA -0.263 4.208 4.470 0.002 0.000 0.230 83 S C 1.614 176.193 174.600 -0.036 0.000 1.035 83 S CA 1.610 59.819 58.200 0.015 0.000 1.014 83 S CB -0.274 62.907 63.200 -0.032 0.000 0.836 83 S HN 0.576 nan 8.310 nan 0.000 0.466 84 E N -1.408 118.678 120.200 -0.190 0.000 2.359 84 E HA 0.137 4.488 4.350 0.002 0.000 0.187 84 E C 0.076 176.562 176.600 -0.189 0.000 1.081 84 E CA -0.091 56.176 56.400 -0.222 0.000 0.929 84 E CB 0.087 29.586 29.700 -0.335 0.000 1.086 84 E HN 0.529 nan 8.360 nan 0.000 0.462 85 F N -0.539 119.452 119.950 0.068 0.000 2.495 85 F HA 0.128 4.656 4.527 0.001 0.000 0.272 85 F C 1.612 177.476 175.800 0.108 0.000 0.919 85 F CA 0.069 58.133 58.000 0.106 0.000 1.178 85 F CB -0.251 38.845 39.000 0.159 0.000 1.030 85 F HN 0.047 nan 8.300 nan 0.000 0.777 86 M N -0.111 119.673 119.600 0.307 0.000 2.781 86 M HA 0.191 4.672 4.480 0.002 0.000 0.208 86 M C 0.745 177.128 176.300 0.138 0.000 1.231 86 M CA 1.037 56.455 55.300 0.196 0.000 1.029 86 M CB -0.017 32.681 32.600 0.163 0.000 1.753 86 M HN 0.224 nan 8.290 nan 0.000 0.448 87 K N 0.384 120.865 120.400 0.136 0.000 2.937 87 K HA 0.119 4.441 4.320 0.002 0.000 0.194 87 K C 1.313 177.967 176.600 0.090 0.000 1.589 87 K CA -0.116 56.224 56.287 0.089 0.000 1.303 87 K CB 0.574 33.105 32.500 0.052 0.000 1.864 87 K HN 0.112 nan 8.250 nan 0.000 0.608 88 K N 1.351 121.814 120.400 0.104 0.000 2.116 88 K HA 0.049 4.370 4.320 0.002 0.000 0.203 88 K C 1.112 177.791 176.600 0.131 0.000 1.052 88 K CA 0.430 56.774 56.287 0.094 0.000 0.952 88 K CB -0.341 32.213 32.500 0.090 0.000 0.729 88 K HN 0.054 nan 8.250 nan 0.000 0.446 89 S N 0.485 116.299 115.700 0.190 0.000 2.558 89 S HA -0.030 4.442 4.470 0.002 0.000 0.287 89 S C 0.228 174.982 174.600 0.257 0.000 1.321 89 S CA -0.305 58.021 58.200 0.209 0.000 1.048 89 S CB 0.102 63.426 63.200 0.208 0.000 0.844 89 S HN 0.308 nan 8.310 nan 0.000 0.512 90 F N 4.650 124.631 119.950 0.051 0.000 2.837 90 F HA 0.485 5.018 4.527 0.010 0.000 0.298 90 F C -0.289 175.521 175.800 0.016 0.000 1.161 90 F CA -0.556 57.461 58.000 0.029 0.000 1.353 90 F CB 0.151 39.162 39.000 0.018 0.000 0.951 90 F HN 0.429 nan 8.300 nan 0.000 0.508 91 I N 1.251 121.895 120.570 0.123 0.000 2.644 91 I HA 0.225 4.396 4.170 0.002 0.000 0.291 91 I C -1.000 175.154 176.117 0.062 0.000 1.180 91 I CA -0.780 60.535 61.300 0.025 0.000 1.040 91 I CB 2.374 40.389 38.000 0.024 0.000 1.255 91 I HN -0.084 nan 8.210 nan 0.000 0.422 92 K N 4.314 124.730 120.400 0.028 0.000 2.185 92 K HA 0.533 4.855 4.320 0.002 0.000 0.240 92 K C -0.587 176.035 176.600 0.036 0.000 0.983 92 K CA -0.927 55.383 56.287 0.039 0.000 0.873 92 K CB 1.586 34.097 32.500 0.019 0.000 1.118 92 K HN 0.480 nan 8.250 nan 0.000 0.441 93 E N 1.171 121.393 120.200 0.037 0.000 2.409 93 E HA 0.101 4.453 4.350 0.002 0.000 0.257 93 E C -0.401 176.203 176.600 0.007 0.000 1.150 93 E CA -0.128 56.289 56.400 0.028 0.000 0.942 93 E CB 0.440 30.157 29.700 0.028 0.000 0.979 93 E HN 0.230 nan 8.360 nan 0.000 0.447 94 L N 1.345 122.569 121.223 0.003 0.000 2.322 94 L HA 0.317 4.658 4.340 0.002 0.000 0.279 94 L C 0.343 177.210 176.870 -0.005 0.000 1.036 94 L CA -0.955 53.876 54.840 -0.015 0.000 0.807 94 L CB 0.955 43.010 42.059 -0.007 0.000 1.226 94 L HN 0.562 nan 8.230 nan 0.000 0.433 95 D N 1.635 122.024 120.400 -0.017 0.000 2.274 95 D HA 0.055 4.696 4.640 0.002 0.000 0.256 95 D C 0.689 177.003 176.300 0.022 0.000 1.274 95 D CA -0.131 53.869 54.000 -0.001 0.000 0.998 95 D CB 0.617 41.410 40.800 -0.012 0.000 1.139 95 D HN 0.333 nan 8.370 nan 0.000 0.540 96 I N 1.063 121.653 120.570 0.033 0.000 3.838 96 I HA 0.094 4.265 4.170 0.002 0.000 0.320 96 I C 0.862 177.025 176.117 0.076 0.000 1.429 96 I CA 0.276 61.607 61.300 0.053 0.000 1.223 96 I CB -2.717 35.309 38.000 0.044 0.000 1.147 96 I HN 0.658 nan 8.210 nan 0.000 0.410 97 E N 0.628 120.880 120.200 0.087 0.000 3.900 97 E HA -0.399 3.952 4.350 0.002 0.000 0.233 97 E C 0.165 176.871 176.600 0.176 0.000 1.517 97 E CA 1.262 57.764 56.400 0.170 0.000 2.421 97 E CB -1.177 28.710 29.700 0.311 0.000 2.116 97 E HN 0.160 nan 8.360 nan 0.000 0.445 98 S N -1.426 114.440 115.700 0.276 0.000 2.699 98 S HA 0.221 4.692 4.470 0.002 0.000 0.277 98 S C -0.443 174.211 174.600 0.089 0.000 1.062 98 S CA 0.964 59.270 58.200 0.177 0.000 1.116 98 S CB 0.686 64.015 63.200 0.214 0.000 0.977 98 S HN 0.753 nan 8.310 nan 0.000 0.498 99 T N -0.606 113.973 114.554 0.042 0.000 2.658 99 T HA 0.323 4.675 4.350 0.002 0.000 0.306 99 T C 0.396 174.891 174.700 -0.342 0.000 1.544 99 T CA -0.157 61.842 62.100 -0.169 0.000 0.991 99 T CB 0.770 69.492 68.868 -0.243 0.000 1.774 99 T HN -0.125 nan 8.240 nan 0.000 0.479 100 S N 1.348 116.851 115.700 -0.328 0.000 2.336 100 S HA 0.041 4.512 4.470 0.002 0.000 0.216 100 S C 1.103 175.391 174.600 -0.520 0.000 1.032 100 S CA 0.758 58.797 58.200 -0.269 0.000 0.973 100 S CB -0.415 62.714 63.200 -0.119 0.000 0.888 100 S HN 0.782 nan 8.310 nan 0.000 0.455 101 N N 0.380 118.744 118.700 -0.560 0.000 2.405 101 N HA 0.330 5.072 4.740 0.002 0.000 0.269 101 N C -1.335 173.597 175.510 -0.963 0.000 1.249 101 N CA -0.102 52.653 53.050 -0.492 0.000 0.974 101 N CB 0.277 38.635 38.487 -0.214 0.000 1.204 101 N HN 0.156 nan 8.380 nan 0.000 0.565 102 F N -0.635 119.327 119.950 0.020 0.000 3.152 102 F HA 0.290 4.818 4.527 0.003 0.000 0.367 102 F C 0.954 176.761 175.800 0.012 0.000 1.272 102 F CA -0.720 57.289 58.000 0.015 0.000 1.172 102 F CB 0.820 39.829 39.000 0.015 0.000 1.552 102 F HN 0.403 nan 8.300 nan 0.000 0.616 103 L N 3.275 124.587 121.223 0.148 0.000 2.127 103 L HA -0.005 4.336 4.340 0.002 0.000 0.211 103 L C -0.901 176.022 176.870 0.089 0.000 1.089 103 L CA 0.867 55.762 54.840 0.092 0.000 0.757 103 L CB -0.519 41.574 42.059 0.057 0.000 0.899 103 L HN 0.311 nan 8.230 nan 0.000 0.434 104 P HA 0.009 nan 4.420 nan 0.000 0.274 104 P C 0.766 178.093 177.300 0.045 0.000 1.256 104 P CA 0.086 63.222 63.100 0.060 0.000 0.795 104 P CB 1.148 32.877 31.700 0.048 0.000 1.038 105 S N 1.212 116.923 115.700 0.018 0.000 2.433 105 S HA -0.224 4.247 4.470 0.002 0.000 0.270 105 S C 1.225 175.825 174.600 -0.001 0.000 1.068 105 S CA 2.056 60.258 58.200 0.004 0.000 1.375 105 S CB -1.215 61.978 63.200 -0.013 0.000 1.255 105 S HN 0.634 nan 8.310 nan 0.000 0.442 106 M N 0.939 120.522 119.600 -0.029 0.000 2.307 106 M HA 0.267 4.749 4.480 0.002 0.000 0.346 106 M C -0.405 175.874 176.300 -0.035 0.000 1.552 106 M CA 0.606 55.876 55.300 -0.049 0.000 1.116 106 M CB 0.184 32.730 32.600 -0.090 0.000 1.889 106 M HN 0.273 nan 8.290 nan 0.000 0.460 107 E N 2.468 122.678 120.200 0.016 0.000 2.869 107 E HA 0.090 4.441 4.350 0.002 0.000 0.207 107 E C 1.058 177.724 176.600 0.111 0.000 0.986 107 E CA 0.188 56.654 56.400 0.110 0.000 1.131 107 E CB 0.405 30.186 29.700 0.135 0.000 1.098 107 E HN 1.134 nan 8.360 nan 0.000 0.459 108 S N 1.673 117.391 115.700 0.031 0.000 2.733 108 S HA -0.437 4.035 4.470 0.002 0.000 0.417 108 S C 1.955 176.626 174.600 0.119 0.000 1.280 108 S CA 2.276 60.511 58.200 0.058 0.000 1.932 108 S CB -1.573 61.657 63.200 0.051 0.000 1.640 108 S HN 0.659 nan 8.310 nan 0.000 0.483 109 I N -0.009 120.650 120.570 0.149 0.000 2.479 109 I HA -0.086 4.085 4.170 0.002 0.000 0.258 109 I C 1.966 178.076 176.117 -0.012 0.000 1.165 109 I CA 1.978 63.338 61.300 0.099 0.000 1.422 109 I CB -0.388 37.718 38.000 0.176 0.000 1.087 109 I HN 0.434 nan 8.210 nan 0.000 0.441 110 V N -0.228 119.723 119.914 0.062 0.000 2.854 110 V HA 0.065 4.186 4.120 0.002 0.000 0.236 110 V C 1.331 177.425 176.094 -0.000 0.000 1.157 110 V CA 0.431 62.761 62.300 0.049 0.000 1.187 110 V CB 0.295 32.179 31.823 0.101 0.000 0.949 110 V HN 0.475 nan 8.190 nan 0.000 0.488 111 C N 1.467 120.766 119.300 -0.003 0.000 3.057 111 C HA 0.498 4.959 4.460 0.002 0.000 0.563 111 C C 1.632 176.562 174.990 -0.099 0.000 1.129 111 C CA 0.291 59.279 59.018 -0.049 0.000 1.284 111 C CB -2.002 25.712 27.740 -0.044 0.000 1.532 111 C HN 0.574 nan 8.230 nan 0.000 0.631 112 S N -0.247 115.350 115.700 -0.171 0.000 3.102 112 S HA 0.128 4.600 4.470 0.002 0.000 0.265 112 S C 1.348 175.631 174.600 -0.529 0.000 1.072 112 S CA -0.096 57.901 58.200 -0.338 0.000 0.946 112 S CB -0.073 62.910 63.200 -0.363 0.000 0.901 112 S HN 0.537 nan 8.310 nan 0.000 0.437 113 L N 1.926 122.856 121.223 -0.489 0.000 2.156 113 L HA 0.002 4.343 4.340 0.002 0.000 0.208 113 L C 2.343 179.099 176.870 -0.190 0.000 1.095 113 L CA 1.143 55.757 54.840 -0.377 0.000 0.770 113 L CB -0.866 41.090 42.059 -0.172 0.000 0.914 113 L HN 0.274 nan 8.230 nan 0.000 0.439 114 T N -0.653 113.812 114.554 -0.147 0.000 2.737 114 T HA -0.293 4.058 4.350 0.002 0.000 0.269 114 T C 1.802 176.444 174.700 -0.095 0.000 1.040 114 T CA 1.924 63.969 62.100 -0.093 0.000 1.142 114 T CB -0.102 68.718 68.868 -0.080 0.000 0.861 114 T HN 0.387 nan 8.240 nan 0.000 0.456 115 E N 0.267 120.391 120.200 -0.127 0.000 2.122 115 E HA -0.035 4.317 4.350 0.002 0.000 0.190 115 E C 2.137 178.714 176.600 -0.038 0.000 0.977 115 E CA 0.499 56.838 56.400 -0.103 0.000 0.820 115 E CB -0.115 29.480 29.700 -0.175 0.000 0.770 115 E HN 0.594 nan 8.360 nan 0.000 0.462 116 I N -0.361 120.172 120.570 -0.063 0.000 2.361 116 I HA -0.198 3.973 4.170 0.002 0.000 0.251 116 I C 1.756 177.891 176.117 0.029 0.000 1.133 116 I CA 1.389 62.683 61.300 -0.009 0.000 1.413 116 I CB -0.294 37.672 38.000 -0.057 0.000 1.073 116 I HN 0.093 nan 8.210 nan 0.000 0.424 117 L N 0.238 121.468 121.223 0.012 0.000 2.131 117 L HA -0.135 4.207 4.340 0.002 0.000 0.210 117 L C 2.611 179.544 176.870 0.107 0.000 1.092 117 L CA 1.196 56.070 54.840 0.056 0.000 0.759 117 L CB -0.758 41.319 42.059 0.029 0.000 0.903 117 L HN 0.231 nan 8.230 nan 0.000 0.435 118 K N 0.231 120.665 120.400 0.056 0.000 1.984 118 K HA -0.092 4.230 4.320 0.002 0.000 0.209 118 K C 1.709 178.419 176.600 0.184 0.000 1.046 118 K CA 1.356 57.689 56.287 0.076 0.000 0.934 118 K CB -0.799 31.709 32.500 0.013 0.000 0.717 118 K HN 0.443 nan 8.250 nan 0.000 0.438 119 N N 1.095 119.885 118.700 0.149 0.000 2.023 119 N HA -0.253 4.488 4.740 0.002 0.000 0.200 119 N C 1.895 177.483 175.510 0.129 0.000 1.048 119 N CA 1.609 54.745 53.050 0.144 0.000 0.872 119 N CB -0.385 38.181 38.487 0.132 0.000 1.070 119 N HN 0.073 nan 8.380 nan 0.000 0.441 120 I N 0.818 121.456 120.570 0.113 0.000 2.208 120 I HA -0.232 3.939 4.170 0.002 0.000 0.245 120 I C 1.885 178.063 176.117 0.100 0.000 1.097 120 I CA 1.101 62.452 61.300 0.084 0.000 1.363 120 I CB -0.650 37.390 38.000 0.068 0.000 1.051 120 I HN 0.147 nan 8.210 nan 0.000 0.413 121 F N 1.573 121.528 119.950 0.009 0.000 2.027 121 F HA -0.226 4.298 4.527 -0.005 0.000 0.297 121 F C 2.387 178.189 175.800 0.003 0.000 1.129 121 F CA 2.544 60.547 58.000 0.004 0.000 1.195 121 F CB -1.246 37.759 39.000 0.008 0.000 0.960 121 F HN 0.167 nan 8.300 nan 0.000 0.485 122 G N 0.525 109.488 108.800 0.272 0.000 2.553 122 G HA2 -0.398 3.563 3.960 0.002 0.000 0.218 122 G HA3 -0.398 3.563 3.960 0.002 0.000 0.218 122 G C 1.683 176.586 174.900 0.004 0.000 1.195 122 G CA 1.163 46.345 45.100 0.136 0.000 0.779 122 G HN 0.519 nan 8.290 nan 0.000 0.577 123 M N 0.212 119.820 119.600 0.014 0.000 2.800 123 M HA -0.238 4.244 4.480 0.002 0.000 0.271 123 M C 2.831 179.094 176.300 -0.062 0.000 1.059 123 M CA 2.611 57.899 55.300 -0.019 0.000 1.071 123 M CB -0.340 32.257 32.600 -0.006 0.000 1.227 123 M HN 0.263 nan 8.290 nan 0.000 0.505 124 R N -0.005 120.445 120.500 -0.083 0.000 2.323 124 R HA -0.325 4.017 4.340 0.002 0.000 0.259 124 R C 2.288 178.505 176.300 -0.139 0.000 1.104 124 R CA 2.611 58.639 56.100 -0.121 0.000 0.961 124 R CB -1.089 29.108 30.300 -0.172 0.000 0.929 124 R HN 0.533 nan 8.270 nan 0.000 0.457 125 K N 0.560 120.858 120.400 -0.171 0.000 2.020 125 K HA -0.191 4.130 4.320 0.002 0.000 0.212 125 K C 2.065 178.613 176.600 -0.087 0.000 1.050 125 K CA 1.597 57.797 56.287 -0.145 0.000 0.929 125 K CB -0.223 32.192 32.500 -0.141 0.000 0.714 125 K HN 0.085 nan 8.250 nan 0.000 0.443 126 L N 1.732 122.917 121.223 -0.064 0.000 2.187 126 L HA -0.115 4.226 4.340 0.002 0.000 0.213 126 L C 1.802 178.652 176.870 -0.032 0.000 1.100 126 L CA 1.507 56.324 54.840 -0.039 0.000 0.765 126 L CB -0.307 41.734 42.059 -0.030 0.000 0.904 126 L HN 0.260 nan 8.230 nan 0.000 0.437 127 I N -1.018 119.525 120.570 -0.044 0.000 2.584 127 I HA -0.093 4.078 4.170 0.002 0.000 0.255 127 I C 1.296 177.390 176.117 -0.039 0.000 1.145 127 I CA 0.851 62.134 61.300 -0.029 0.000 1.462 127 I CB -0.318 37.659 38.000 -0.038 0.000 1.102 127 I HN 0.160 nan 8.210 nan 0.000 0.433 128 D N 0.639 120.992 120.400 -0.079 0.000 2.346 128 D HA -0.061 4.580 4.640 0.002 0.000 0.248 128 D C 1.309 177.568 176.300 -0.069 0.000 1.173 128 D CA 1.033 54.966 54.000 -0.111 0.000 0.878 128 D CB 0.140 40.858 40.800 -0.137 0.000 0.919 128 D HN 0.455 nan 8.370 nan 0.000 0.513 129 T N -5.060 109.478 114.554 -0.027 0.000 3.550 129 T HA 0.220 4.571 4.350 0.002 0.000 0.261 129 T C 1.933 176.651 174.700 0.030 0.000 0.990 129 T CA 0.355 62.454 62.100 -0.002 0.000 1.142 129 T CB -0.745 68.115 68.868 -0.012 0.000 1.173 129 T HN -0.081 nan 8.240 nan 0.000 0.405 130 A N 1.732 124.567 122.820 0.026 0.000 2.234 130 A HA 0.445 4.766 4.320 0.002 0.000 0.216 130 A C 1.884 179.508 177.584 0.067 0.000 1.167 130 A CA 1.234 53.293 52.037 0.036 0.000 0.698 130 A CB -1.698 17.315 19.000 0.021 0.000 0.779 130 A HN 2.009 nan 8.150 nan 0.000 0.475 131 G N -0.682 108.195 108.800 0.129 0.000 2.326 131 G HA2 -0.176 3.786 3.960 0.002 0.000 0.286 131 G HA3 -0.176 3.786 3.960 0.002 0.000 0.286 131 G C -0.265 174.742 174.900 0.179 0.000 1.096 131 G CA 0.324 45.556 45.100 0.219 0.000 1.003 131 G HN 0.516 nan 8.290 nan 0.000 0.503 132 D N -0.254 120.285 120.400 0.233 0.000 2.607 132 D HA 0.323 4.964 4.640 0.002 0.000 0.318 132 D C 1.231 177.675 176.300 0.240 0.000 1.212 132 D CA -0.802 53.293 54.000 0.158 0.000 0.861 132 D CB 0.024 40.864 40.800 0.067 0.000 1.064 132 D HN 0.197 nan 8.370 nan 0.000 0.500 133 Y N 0.393 120.682 120.300 -0.018 0.000 2.315 133 Y HA -0.028 4.522 4.550 0.001 0.000 0.288 133 Y C 2.432 178.322 175.900 -0.016 0.000 1.154 133 Y CA 1.207 59.296 58.100 -0.018 0.000 1.229 133 Y CB -0.749 37.702 38.460 -0.015 0.000 0.980 133 Y HN 0.347 nan 8.280 nan 0.000 0.540 134 G N -1.333 107.559 108.800 0.153 0.000 2.422 134 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 134 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 134 G C 1.779 176.708 174.900 0.048 0.000 1.140 134 G CA 1.376 46.521 45.100 0.075 0.000 0.775 134 G HN 0.347 nan 8.290 nan 0.000 0.545 135 T N 1.599 116.179 114.554 0.044 0.000 2.732 135 T HA 0.075 4.427 4.350 0.002 0.000 0.261 135 T C 2.860 177.565 174.700 0.008 0.000 1.040 135 T CA 1.423 63.533 62.100 0.017 0.000 1.145 135 T CB -0.412 68.460 68.868 0.006 0.000 0.866 135 T HN 0.323 nan 8.240 nan 0.000 0.427 136 A N 1.974 124.796 122.820 0.005 0.000 1.978 136 A HA -0.167 4.154 4.320 0.002 0.000 0.220 136 A C 2.101 179.675 177.584 -0.017 0.000 1.170 136 A CA 2.071 54.094 52.037 -0.024 0.000 0.636 136 A CB -0.955 18.008 19.000 -0.062 0.000 0.810 136 A HN 0.540 nan 8.150 nan 0.000 0.448 137 N N 0.290 118.993 118.700 0.005 0.000 2.205 137 N HA -0.159 4.582 4.740 0.002 0.000 0.186 137 N C 1.305 176.818 175.510 0.006 0.000 1.015 137 N CA 2.154 55.209 53.050 0.008 0.000 0.862 137 N CB -0.379 38.125 38.487 0.029 0.000 0.986 137 N HN 0.627 nan 8.380 nan 0.000 0.429 138 I N -3.813 116.761 120.570 0.008 0.000 3.339 138 I HA 0.193 4.364 4.170 0.002 0.000 0.285 138 I C 1.993 178.115 176.117 0.008 0.000 1.201 138 I CA 0.265 61.570 61.300 0.008 0.000 1.434 138 I CB -0.345 37.660 38.000 0.009 0.000 1.152 138 I HN -0.084 nan 8.210 nan 0.000 0.443 139 M N 1.694 121.295 119.600 0.003 0.000 2.065 139 M HA -0.206 4.275 4.480 0.002 0.000 0.259 139 M C 1.854 178.157 176.300 0.006 0.000 1.071 139 M CA 2.125 57.428 55.300 0.004 0.000 1.109 139 M CB -1.228 31.369 32.600 -0.006 0.000 1.313 139 M HN 0.473 nan 8.290 nan 0.000 0.408 140 D N 0.034 120.430 120.400 -0.007 0.000 2.392 140 D HA -0.158 4.484 4.640 0.002 0.000 0.228 140 D C 1.377 177.679 176.300 0.003 0.000 1.003 140 D CA 0.708 54.704 54.000 -0.008 0.000 0.917 140 D CB -0.130 40.651 40.800 -0.032 0.000 0.890 140 D HN 0.212 nan 8.370 nan 0.000 0.532 141 D N -0.582 119.823 120.400 0.008 0.000 2.271 141 D HA -0.060 4.581 4.640 0.002 0.000 0.206 141 D C 1.766 178.081 176.300 0.026 0.000 0.967 141 D CA 0.389 54.397 54.000 0.013 0.000 0.867 141 D CB 0.166 40.974 40.800 0.012 0.000 0.960 141 D HN 0.181 nan 8.370 nan 0.000 0.509 142 I N 0.496 121.086 120.570 0.033 0.000 2.500 142 I HA -0.069 4.103 4.170 0.002 0.000 0.252 142 I C 2.348 178.500 176.117 0.060 0.000 1.142 142 I CA 0.523 61.854 61.300 0.052 0.000 1.451 142 I CB -0.996 37.036 38.000 0.053 0.000 1.093 142 I HN 0.117 nan 8.210 nan 0.000 0.430 143 M N 0.248 119.877 119.600 0.049 0.000 2.132 143 M HA -0.150 4.331 4.480 0.002 0.000 0.263 143 M C 2.434 178.763 176.300 0.048 0.000 1.065 143 M CA 1.419 56.754 55.300 0.057 0.000 1.122 143 M CB -0.502 32.135 32.600 0.061 0.000 1.365 143 M HN 0.125 nan 8.290 nan 0.000 0.411 144 S N 0.466 116.186 115.700 0.033 0.000 2.348 144 S HA -0.178 4.293 4.470 0.002 0.000 0.221 144 S C 1.489 176.095 174.600 0.010 0.000 1.033 144 S CA 1.386 59.597 58.200 0.018 0.000 1.010 144 S CB -0.483 62.723 63.200 0.010 0.000 0.891 144 S HN 0.476 nan 8.310 nan 0.000 0.442 145 D N 1.756 122.171 120.400 0.025 0.000 2.327 145 D HA -0.163 4.478 4.640 0.002 0.000 0.205 145 D C 1.899 178.198 176.300 -0.002 0.000 1.036 145 D CA 1.545 55.565 54.000 0.033 0.000 0.897 145 D CB -0.434 40.430 40.800 0.107 0.000 1.117 145 D HN 0.299 nan 8.370 nan 0.000 0.471 146 L N 0.320 121.615 121.223 0.121 0.000 2.187 146 L HA -0.150 4.191 4.340 0.002 0.000 0.213 146 L C 2.553 179.490 176.870 0.113 0.000 1.100 146 L CA 1.011 55.959 54.840 0.180 0.000 0.765 146 L CB -0.615 41.531 42.059 0.145 0.000 0.904 146 L HN 0.151 nan 8.230 nan 0.000 0.437 147 E N 0.728 120.971 120.200 0.071 0.000 2.085 147 E HA -0.223 4.129 4.350 0.002 0.000 0.194 147 E C 2.203 178.889 176.600 0.143 0.000 0.994 147 E CA 1.250 57.704 56.400 0.090 0.000 0.801 147 E CB -0.008 29.731 29.700 0.065 0.000 0.743 147 E HN 0.463 nan 8.360 nan 0.000 0.453 148 K N -0.054 120.402 120.400 0.092 0.000 2.147 148 K HA -0.122 4.200 4.320 0.002 0.000 0.205 148 K C 1.888 178.639 176.600 0.252 0.000 1.049 148 K CA 0.912 57.353 56.287 0.257 0.000 0.936 148 K CB -0.094 32.483 32.500 0.128 0.000 0.722 148 K HN 0.255 nan 8.250 nan 0.000 0.446 149 H N 0.519 119.721 119.070 0.220 0.000 2.546 149 H HA -0.024 4.533 4.556 0.002 0.000 0.277 149 H C 1.899 177.371 175.328 0.240 0.000 1.004 149 H CA 0.580 56.749 56.048 0.202 0.000 1.231 149 H CB -0.014 29.843 29.762 0.158 0.000 1.382 149 H HN 0.221 nan 8.280 nan 0.000 0.580 150 L N -0.567 120.828 121.223 0.285 0.000 2.062 150 L HA -0.047 4.294 4.340 0.002 0.000 0.202 150 L C 2.609 179.615 176.870 0.226 0.000 1.079 150 L CA 1.005 55.970 54.840 0.208 0.000 0.755 150 L CB -0.396 41.755 42.059 0.152 0.000 0.913 150 L HN 0.220 nan 8.230 nan 0.000 0.445 151 W N 1.627 122.982 121.300 0.092 0.000 2.290 151 W HA -0.337 4.323 4.660 0.001 0.000 0.328 151 W C 2.278 178.836 176.519 0.066 0.000 1.272 151 W CA 2.607 59.988 57.345 0.060 0.000 1.262 151 W CB -0.744 28.733 29.460 0.029 0.000 1.151 151 W HN 0.170 nan 8.180 nan 0.000 0.473 152 M N -0.233 118.873 119.600 -0.824 0.000 2.088 152 M HA -0.309 4.172 4.480 0.002 0.000 0.256 152 M C 2.023 177.965 176.300 -0.598 0.000 1.071 152 M CA 2.484 57.121 55.300 -1.105 0.000 1.097 152 M CB -1.365 30.804 32.600 -0.718 0.000 1.315 152 M HN 0.150 nan 8.290 nan 0.000 0.406 153 H N 0.167 119.098 119.070 -0.231 0.000 2.270 153 H HA -0.042 4.516 4.556 0.003 0.000 0.299 153 H C 1.494 176.770 175.328 -0.087 0.000 1.077 153 H CA 1.378 57.355 56.048 -0.118 0.000 1.294 153 H CB -0.221 29.525 29.762 -0.027 0.000 1.371 153 H HN 0.266 nan 8.280 nan 0.000 0.491 154 K N 0.406 120.844 120.400 0.063 0.000 2.664 154 K HA 0.066 4.387 4.320 0.002 0.000 0.193 154 K C 1.048 177.654 176.600 0.010 0.000 1.028 154 K CA 0.480 56.799 56.287 0.052 0.000 1.005 154 K CB 0.289 32.840 32.500 0.084 0.000 0.815 154 K HN 0.299 nan 8.250 nan 0.000 0.496 155 A N 0.006 122.777 122.820 -0.081 0.000 2.382 155 A HA 0.182 4.503 4.320 0.002 0.000 0.228 155 A C 1.567 179.094 177.584 -0.095 0.000 1.217 155 A CA -0.154 51.833 52.037 -0.084 0.000 0.923 155 A CB 0.198 19.080 19.000 -0.197 0.000 0.979 155 A HN 0.184 nan 8.150 nan 0.000 0.515 156 L N -0.438 120.718 121.223 -0.111 0.000 2.418 156 L HA 0.085 4.426 4.340 0.002 0.000 0.218 156 L C 1.781 178.626 176.870 -0.041 0.000 1.125 156 L CA 0.575 55.358 54.840 -0.096 0.000 0.835 156 L CB -0.055 41.934 42.059 -0.117 0.000 0.953 156 L HN 0.404 nan 8.230 nan 0.000 0.454 157 L N -2.163 119.051 121.223 -0.016 0.000 3.260 157 L HA 0.384 4.725 4.340 0.002 0.000 0.171 157 L C -0.059 176.818 176.870 0.012 0.000 1.315 157 L CA -0.140 54.703 54.840 0.006 0.000 0.886 157 L CB 0.219 42.294 42.059 0.027 0.000 1.431 157 L HN -0.151 nan 8.230 nan 0.000 0.583 158 E N -0.439 119.775 120.200 0.023 0.000 2.388 158 E HA 0.174 4.525 4.350 0.002 0.000 0.281 158 E C -0.818 175.809 176.600 0.046 0.000 1.046 158 E CA -0.458 55.960 56.400 0.031 0.000 0.825 158 E CB 1.144 30.860 29.700 0.027 0.000 1.243 158 E HN 0.295 nan 8.360 nan 0.000 0.438 159 N N 1.313 120.046 118.700 0.055 0.000 1.992 159 N HA -0.082 4.660 4.740 0.002 0.000 0.177 159 N C 0.649 176.193 175.510 0.055 0.000 1.128 159 N CA 0.991 54.084 53.050 0.070 0.000 0.961 159 N CB -0.566 37.962 38.487 0.068 0.000 0.990 159 N HN 0.721 nan 8.380 nan 0.000 0.458 160 C N -2.937 116.389 119.300 0.043 0.000 0.168 160 C HA -0.157 4.304 4.460 0.002 0.000 0.017 160 C C 0.106 175.114 174.990 0.029 0.000 0.171 160 C CA 0.271 59.307 59.018 0.031 0.000 0.499 160 C CB -2.337 25.419 27.740 0.027 0.000 3.212 160 C HN 1.305 nan 8.230 nan 0.000 1.118 161 D N 0.000 120.413 120.400 0.021 0.000 6.856 161 D HA 0.000 4.641 4.640 0.002 0.000 0.175 161 D CA 0.000 54.008 54.000 0.013 0.000 0.868 161 D CB 0.000 40.808 40.800 0.013 0.000 0.688 161 D HN 0.000 nan 8.370 nan 0.000 0.683