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 2y00_1_A DATA FIRST_RESID 33 DATA SEQUENCE AELLSQQWEA GMSLLMALVV LLIVAGNVLV IAAIGSTQRL QTLTNLFITS DATA SEQUENCE LACADLVVGL LVVPFGATLV VRGTWLWGSF LcELWTSLDV LCVTASIETL DATA SEQUENCE CVIAIDRYLA ITSPFRYQSL MTRARAKVII CTVWAISALV SFLPIMMHWW DATA SEQUENCE RDEDPQALKc YQDPGccDFV TNRAYAIASS IISFYIPLLI MIFVALRVYR DATA SEQUENCE EAKEQXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSRVML DATA SEQUENCE MREHKALKTL GIIMGVFTLC WLPFFLVNIV NVFNRDLVPD WLFVAFNWLG DATA SEQUENCE YANSAMNPII YCRSPDFRKA FKRLLA 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.579 177.584 -0.009 0.000 1.274 33 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 33 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 34 E N 0.530 120.728 120.200 -0.002 0.000 2.216 34 E HA 0.061 4.396 4.350 -0.025 0.000 0.192 34 E C 1.769 178.377 176.600 0.014 0.000 0.988 34 E CA 0.977 57.380 56.400 0.005 0.000 0.834 34 E CB -0.074 29.628 29.700 0.003 0.000 0.772 34 E HN 0.605 nan 8.360 nan 0.000 0.479 35 L N 0.414 121.644 121.223 0.011 0.000 2.056 35 L HA -0.162 4.163 4.340 -0.025 0.000 0.207 35 L C 2.368 179.256 176.870 0.030 0.000 1.078 35 L CA 0.348 55.198 54.840 0.017 0.000 0.749 35 L CB -0.234 41.832 42.059 0.010 0.000 0.901 35 L HN 0.176 nan 8.230 nan 0.000 0.433 36 L N -0.424 120.813 121.223 0.023 0.000 2.131 36 L HA -0.184 4.141 4.340 -0.025 0.000 0.210 36 L C 2.772 179.686 176.870 0.074 0.000 1.092 36 L CA 1.896 56.755 54.840 0.033 0.000 0.759 36 L CB -0.678 41.380 42.059 -0.003 0.000 0.903 36 L HN 0.280 nan 8.230 nan 0.000 0.435 37 S N -1.572 114.164 115.700 0.060 0.000 2.362 37 S HA -0.196 4.259 4.470 -0.025 0.000 0.221 37 S C 1.924 176.611 174.600 0.145 0.000 1.032 37 S CA 1.044 59.303 58.200 0.100 0.000 0.973 37 S CB -0.171 63.058 63.200 0.048 0.000 0.849 37 S HN 0.577 nan 8.310 nan 0.000 0.465 38 Q N 0.408 120.260 119.800 0.086 0.000 2.124 38 Q HA -0.176 4.149 4.340 -0.025 0.000 0.202 38 Q C 2.427 178.466 176.000 0.065 0.000 0.977 38 Q CA 1.733 57.574 55.803 0.064 0.000 0.850 38 Q CB -0.208 28.550 28.738 0.034 0.000 0.901 38 Q HN 0.725 nan 8.270 nan 0.000 0.429 39 Q N -0.477 119.372 119.800 0.082 0.000 2.016 39 Q HA -0.213 4.112 4.340 -0.025 0.000 0.200 39 Q C 1.736 177.788 176.000 0.087 0.000 0.978 39 Q CA 1.444 57.288 55.803 0.068 0.000 0.833 39 Q CB -0.213 28.569 28.738 0.074 0.000 0.895 39 Q HN 0.474 nan 8.270 nan 0.000 0.427 40 W N 1.568 122.849 121.300 -0.031 0.000 2.358 40 W HA -0.133 4.512 4.660 -0.025 0.000 0.303 40 W C 1.822 178.320 176.519 -0.036 0.000 1.208 40 W CA 1.710 59.033 57.345 -0.036 0.000 1.274 40 W CB 0.064 29.503 29.460 -0.035 0.000 1.138 40 W HN 0.244 nan 8.180 nan 0.000 0.515 41 E N -0.319 119.957 120.200 0.128 0.000 2.051 41 E HA -0.215 4.120 4.350 -0.025 0.000 0.192 41 E C 2.278 178.799 176.600 -0.133 0.000 0.991 41 E CA 1.352 57.744 56.400 -0.013 0.000 0.799 41 E CB -0.562 29.189 29.700 0.084 0.000 0.748 41 E HN 0.303 nan 8.360 nan 0.000 0.449 42 A N 1.103 123.872 122.820 -0.085 0.000 1.898 42 A HA -0.081 4.224 4.320 -0.025 0.000 0.216 42 A C 2.414 179.910 177.584 -0.146 0.000 1.181 42 A CA 1.687 53.667 52.037 -0.094 0.000 0.620 42 A CB -0.952 18.017 19.000 -0.053 0.000 0.819 42 A HN 0.354 nan 8.150 nan 0.000 0.442 43 G N -1.304 107.383 108.800 -0.187 0.000 2.421 43 G HA2 -0.108 3.837 3.960 -0.025 0.000 0.217 43 G HA3 -0.108 3.837 3.960 -0.025 0.000 0.217 43 G C 1.456 176.168 174.900 -0.314 0.000 1.143 43 G CA 1.362 46.331 45.100 -0.218 0.000 0.784 43 G HN 0.393 nan 8.290 nan 0.000 0.541 44 M N 0.852 120.160 119.600 -0.488 0.000 2.288 44 M HA 0.212 4.676 4.480 -0.025 0.000 0.266 44 M C 2.583 178.670 176.300 -0.355 0.000 1.072 44 M CA 0.772 55.726 55.300 -0.577 0.000 1.132 44 M CB -0.094 31.858 32.600 -1.080 0.000 1.386 44 M HN 0.109 nan 8.290 nan 0.000 0.432 45 S N 0.126 115.666 115.700 -0.267 0.000 2.399 45 S HA -0.094 4.361 4.470 -0.025 0.000 0.231 45 S C 1.734 176.254 174.600 -0.133 0.000 1.022 45 S CA 1.095 59.197 58.200 -0.163 0.000 0.983 45 S CB -0.371 62.758 63.200 -0.117 0.000 0.803 45 S HN 0.442 nan 8.310 nan 0.000 0.480 46 L N 0.739 121.877 121.223 -0.142 0.000 2.095 46 L HA 0.127 4.452 4.340 -0.025 0.000 0.204 46 L C 2.020 178.824 176.870 -0.109 0.000 1.080 46 L CA 0.894 55.668 54.840 -0.109 0.000 0.759 46 L CB -0.382 41.616 42.059 -0.102 0.000 0.914 46 L HN 0.235 nan 8.230 nan 0.000 0.439 47 L N -0.924 120.213 121.223 -0.143 0.000 2.012 47 L HA -0.224 4.101 4.340 -0.025 0.000 0.210 47 L C 2.358 179.160 176.870 -0.114 0.000 1.073 47 L CA 1.932 56.691 54.840 -0.135 0.000 0.748 47 L CB -0.549 41.400 42.059 -0.183 0.000 0.891 47 L HN 0.224 nan 8.230 nan 0.000 0.431 48 M N -0.463 119.056 119.600 -0.136 0.000 2.080 48 M HA -0.164 4.301 4.480 -0.025 0.000 0.260 48 M C 2.460 178.736 176.300 -0.040 0.000 1.068 48 M CA 1.929 57.179 55.300 -0.083 0.000 1.109 48 M CB -1.901 30.647 32.600 -0.086 0.000 1.342 48 M HN 0.443 nan 8.290 nan 0.000 0.405 49 A N 0.150 122.937 122.820 -0.055 0.000 1.940 49 A HA -0.174 4.131 4.320 -0.025 0.000 0.219 49 A C 2.246 179.810 177.584 -0.033 0.000 1.176 49 A CA 1.561 53.573 52.037 -0.042 0.000 0.631 49 A CB -0.958 18.012 19.000 -0.050 0.000 0.814 49 A HN 0.436 nan 8.150 nan 0.000 0.446 50 L N 0.113 121.312 121.223 -0.040 0.000 2.012 50 L HA -0.129 4.195 4.340 -0.025 0.000 0.210 50 L C 2.387 179.248 176.870 -0.015 0.000 1.073 50 L CA 2.161 56.983 54.840 -0.031 0.000 0.748 50 L CB -0.728 41.307 42.059 -0.040 0.000 0.891 50 L HN 0.160 nan 8.230 nan 0.000 0.431 51 V N -1.044 118.867 119.914 -0.004 0.000 2.287 51 V HA -0.303 3.802 4.120 -0.025 0.000 0.248 51 V C 2.564 178.681 176.094 0.038 0.000 1.053 51 V CA 1.717 64.036 62.300 0.031 0.000 1.027 51 V CB -0.733 31.134 31.823 0.073 0.000 0.646 51 V HN 0.373 nan 8.190 nan 0.000 0.447 52 V N -0.609 119.323 119.914 0.030 0.000 2.287 52 V HA -0.273 3.832 4.120 -0.025 0.000 0.248 52 V C 2.353 178.450 176.094 0.006 0.000 1.053 52 V CA 2.182 64.495 62.300 0.021 0.000 1.027 52 V CB -0.523 31.302 31.823 0.003 0.000 0.646 52 V HN 0.439 nan 8.190 nan 0.000 0.447 53 L N -1.084 120.136 121.223 -0.005 0.000 2.141 53 L HA -0.107 4.218 4.340 -0.025 0.000 0.209 53 L C 2.104 178.966 176.870 -0.013 0.000 1.094 53 L CA 1.493 56.326 54.840 -0.012 0.000 0.763 53 L CB -0.341 41.707 42.059 -0.019 0.000 0.908 53 L HN 0.297 nan 8.230 nan 0.000 0.437 54 L N -1.068 120.149 121.223 -0.010 0.000 2.131 54 L HA -0.078 4.246 4.340 -0.025 0.000 0.206 54 L C 2.168 179.032 176.870 -0.011 0.000 1.087 54 L CA 1.594 56.425 54.840 -0.017 0.000 0.767 54 L CB -0.268 41.783 42.059 -0.013 0.000 0.917 54 L HN 0.169 nan 8.230 nan 0.000 0.441 55 I N -1.838 118.737 120.570 0.009 0.000 2.252 55 I HA -0.228 3.927 4.170 -0.025 0.000 0.245 55 I C 2.233 178.362 176.117 0.020 0.000 1.102 55 I CA 0.923 62.236 61.300 0.023 0.000 1.385 55 I CB -0.249 37.776 38.000 0.043 0.000 1.064 55 I HN 0.035 nan 8.210 nan 0.000 0.414 56 V N 0.817 120.739 119.914 0.013 0.000 2.323 56 V HA -0.209 3.896 4.120 -0.025 0.000 0.244 56 V C 2.679 178.776 176.094 0.006 0.000 1.041 56 V CA 1.862 64.171 62.300 0.014 0.000 1.025 56 V CB -0.890 30.937 31.823 0.007 0.000 0.656 56 V HN 0.451 nan 8.190 nan 0.000 0.451 57 A N 0.661 123.474 122.820 -0.011 0.000 1.858 57 A HA -0.124 4.181 4.320 -0.025 0.000 0.216 57 A C 2.429 179.983 177.584 -0.050 0.000 1.190 57 A CA 2.094 54.115 52.037 -0.026 0.000 0.617 57 A CB -1.394 17.582 19.000 -0.039 0.000 0.827 57 A HN 0.526 nan 8.150 nan 0.000 0.443 58 G N -0.460 108.300 108.800 -0.066 0.000 2.442 58 G HA2 -0.266 3.679 3.960 -0.025 0.000 0.219 58 G HA3 -0.266 3.679 3.960 -0.025 0.000 0.219 58 G C 1.440 176.318 174.900 -0.038 0.000 1.141 58 G CA 1.108 46.142 45.100 -0.110 0.000 0.763 58 G HN 0.563 nan 8.290 nan 0.000 0.554 59 N N -0.030 118.687 118.700 0.027 0.000 2.368 59 N HA -0.013 4.712 4.740 -0.025 0.000 0.176 59 N C 2.336 177.912 175.510 0.110 0.000 1.021 59 N CA 0.546 53.653 53.050 0.094 0.000 0.888 59 N CB 0.144 38.692 38.487 0.101 0.000 0.995 59 N HN 0.162 nan 8.380 nan 0.000 0.437 60 V N 2.269 122.227 119.914 0.073 0.000 2.287 60 V HA -0.200 3.905 4.120 -0.025 0.000 0.248 60 V C 2.468 178.633 176.094 0.118 0.000 1.053 60 V CA 1.306 63.654 62.300 0.079 0.000 1.027 60 V CB -0.512 31.340 31.823 0.048 0.000 0.646 60 V HN 0.221 nan 8.190 nan 0.000 0.447 61 L N -0.591 120.693 121.223 0.101 0.000 2.042 61 L HA -0.180 4.145 4.340 -0.025 0.000 0.210 61 L C 2.471 179.628 176.870 0.479 0.000 1.076 61 L CA 1.251 56.207 54.840 0.194 0.000 0.749 61 L CB -0.640 41.371 42.059 -0.080 0.000 0.893 61 L HN 0.206 nan 8.230 nan 0.000 0.432 62 V N 0.150 120.330 119.914 0.444 0.000 2.255 62 V HA -0.321 3.784 4.120 -0.025 0.000 0.247 62 V C 2.287 178.596 176.094 0.357 0.000 1.051 62 V CA 2.068 64.689 62.300 0.535 0.000 1.018 62 V CB -0.349 31.733 31.823 0.432 0.000 0.641 62 V HN 0.298 nan 8.190 nan 0.000 0.445 63 I N 0.375 121.088 120.570 0.238 0.000 2.179 63 I HA -0.223 3.932 4.170 -0.025 0.000 0.242 63 I C 2.635 178.831 176.117 0.132 0.000 1.088 63 I CA 1.601 62.997 61.300 0.160 0.000 1.357 63 I CB -0.589 37.480 38.000 0.115 0.000 1.051 63 I HN 0.263 nan 8.210 nan 0.000 0.409 64 A N 0.491 123.395 122.820 0.140 0.000 1.972 64 A HA -0.143 4.162 4.320 -0.025 0.000 0.219 64 A C 2.486 180.133 177.584 0.105 0.000 1.169 64 A CA 1.785 53.887 52.037 0.109 0.000 0.635 64 A CB -0.806 18.258 19.000 0.108 0.000 0.810 64 A HN 0.442 nan 8.150 nan 0.000 0.446 65 A N -0.294 122.623 122.820 0.162 0.000 1.930 65 A HA 0.010 4.315 4.320 -0.025 0.000 0.217 65 A C 2.048 179.610 177.584 -0.037 0.000 1.175 65 A CA 1.432 53.508 52.037 0.065 0.000 0.627 65 A CB -0.460 18.576 19.000 0.060 0.000 0.815 65 A HN 0.489 nan 8.150 nan 0.000 0.443 66 I N -0.718 119.862 120.570 0.017 0.000 2.584 66 I HA -0.057 4.098 4.170 -0.025 0.000 0.255 66 I C 2.367 178.466 176.117 -0.031 0.000 1.145 66 I CA 0.867 62.144 61.300 -0.039 0.000 1.462 66 I CB -0.188 37.831 38.000 0.032 0.000 1.102 66 I HN 0.376 nan 8.210 nan 0.000 0.433 67 G N -0.271 108.531 108.800 0.004 0.000 2.920 67 G HA2 -0.098 3.847 3.960 -0.025 0.000 0.208 67 G HA3 -0.098 3.847 3.960 -0.025 0.000 0.208 67 G C 1.208 176.100 174.900 -0.014 0.000 1.159 67 G CA 0.860 45.959 45.100 -0.003 0.000 0.784 67 G HN 0.478 nan 8.290 nan 0.000 0.535 68 S N -1.600 114.087 115.700 -0.023 0.000 2.911 68 S HA 0.222 4.677 4.470 -0.025 0.000 0.261 68 S C 0.118 174.689 174.600 -0.048 0.000 1.021 68 S CA -0.193 57.992 58.200 -0.025 0.000 1.222 68 S CB 0.702 63.899 63.200 -0.005 0.000 1.171 68 S HN -0.058 nan 8.310 nan 0.000 0.669 69 T N 2.590 117.097 114.554 -0.078 0.000 2.892 69 T HA 0.390 4.725 4.350 -0.025 0.000 0.311 69 T C 0.430 175.063 174.700 -0.112 0.000 1.033 69 T CA -0.385 61.651 62.100 -0.107 0.000 0.991 69 T CB 1.725 70.495 68.868 -0.164 0.000 0.981 69 T HN -0.005 nan 8.240 nan 0.000 0.457 70 Q N 1.765 121.513 119.800 -0.087 0.000 2.077 70 Q HA -0.152 4.173 4.340 -0.025 0.000 0.206 70 Q C 2.359 178.302 176.000 -0.095 0.000 0.989 70 Q CA 1.518 57.273 55.803 -0.079 0.000 0.853 70 Q CB -0.176 28.525 28.738 -0.061 0.000 0.907 70 Q HN 0.454 nan 8.270 nan 0.000 0.418 71 R N 0.050 120.486 120.500 -0.106 0.000 2.170 71 R HA -0.102 4.223 4.340 -0.025 0.000 0.242 71 R C 1.211 177.415 176.300 -0.161 0.000 1.145 71 R CA 1.317 57.345 56.100 -0.119 0.000 0.984 71 R CB -0.316 29.911 30.300 -0.121 0.000 0.869 71 R HN 0.339 nan 8.270 nan 0.000 0.455 72 L N -0.047 121.053 121.223 -0.205 0.000 2.607 72 L HA 0.144 4.469 4.340 -0.025 0.000 0.228 72 L C 0.818 177.582 176.870 -0.176 0.000 1.123 72 L CA 0.164 54.843 54.840 -0.268 0.000 0.890 72 L CB 0.036 41.828 42.059 -0.445 0.000 1.103 72 L HN 0.178 nan 8.230 nan 0.000 0.468 73 Q N 0.975 120.699 119.800 -0.127 0.000 2.292 73 Q HA 0.029 4.354 4.340 -0.025 0.000 0.247 73 Q C 0.728 176.675 176.000 -0.088 0.000 0.911 73 Q CA -0.148 55.597 55.803 -0.097 0.000 0.948 73 Q CB -0.246 28.444 28.738 -0.080 0.000 1.093 73 Q HN 0.390 nan 8.270 nan 0.000 0.428 74 T N -3.465 111.037 114.554 -0.086 0.000 2.802 74 T HA 0.108 4.443 4.350 -0.025 0.000 0.305 74 T C 1.272 175.918 174.700 -0.091 0.000 1.053 74 T CA -0.475 61.586 62.100 -0.065 0.000 1.058 74 T CB 0.834 69.676 68.868 -0.043 0.000 0.988 74 T HN 0.251 nan 8.240 nan 0.000 0.539 75 L N 0.944 122.117 121.223 -0.083 0.000 2.083 75 L HA -0.080 4.245 4.340 -0.025 0.000 0.209 75 L C 3.203 179.877 176.870 -0.326 0.000 1.083 75 L CA 1.535 56.259 54.840 -0.194 0.000 0.752 75 L CB -1.198 40.796 42.059 -0.109 0.000 0.899 75 L HN 0.838 nan 8.230 nan 0.000 0.433 76 T N -0.471 114.038 114.554 -0.075 0.000 2.720 76 T HA -0.162 4.173 4.350 -0.025 0.000 0.268 76 T C 1.601 176.317 174.700 0.027 0.000 1.037 76 T CA 1.479 63.618 62.100 0.066 0.000 1.144 76 T CB -0.293 68.661 68.868 0.143 0.000 0.864 76 T HN 0.272 nan 8.240 nan 0.000 0.444 77 N N 0.868 119.553 118.700 -0.024 0.000 2.512 77 N HA 0.133 4.858 4.740 -0.025 0.000 0.183 77 N C 1.622 177.118 175.510 -0.022 0.000 1.073 77 N CA 0.293 53.347 53.050 0.006 0.000 0.911 77 N CB -0.365 38.115 38.487 -0.012 0.000 0.964 77 N HN 0.386 nan 8.380 nan 0.000 0.447 78 L N -0.758 120.374 121.223 -0.152 0.000 2.109 78 L HA -0.060 4.265 4.340 -0.025 0.000 0.207 78 L C 1.492 178.336 176.870 -0.043 0.000 1.086 78 L CA 0.845 55.584 54.840 -0.169 0.000 0.760 78 L CB -0.339 41.524 42.059 -0.326 0.000 0.910 78 L HN 0.028 nan 8.230 nan 0.000 0.437 79 F N -0.296 119.703 119.950 0.082 0.000 2.186 79 F HA -0.186 4.322 4.527 -0.032 0.000 0.299 79 F C 2.434 178.298 175.800 0.107 0.000 1.090 79 F CA 0.621 58.676 58.000 0.093 0.000 1.307 79 F CB -0.719 38.326 39.000 0.075 0.000 1.019 79 F HN -0.054 nan 8.300 nan 0.000 0.489 80 I N -0.083 120.641 120.570 0.256 0.000 2.226 80 I HA -0.256 3.899 4.170 -0.025 0.000 0.245 80 I C 2.261 178.500 176.117 0.203 0.000 1.100 80 I CA 1.567 62.987 61.300 0.200 0.000 1.374 80 I CB -1.811 36.242 38.000 0.088 0.000 1.057 80 I HN 0.152 nan 8.210 nan 0.000 0.413 81 T N 0.224 114.878 114.554 0.165 0.000 2.720 81 T HA -0.193 4.142 4.350 -0.025 0.000 0.268 81 T C 2.164 176.980 174.700 0.194 0.000 1.037 81 T CA 1.946 64.140 62.100 0.156 0.000 1.144 81 T CB -0.296 68.629 68.868 0.096 0.000 0.864 81 T HN 0.322 nan 8.240 nan 0.000 0.444 82 S N 0.731 116.579 115.700 0.245 0.000 2.359 82 S HA -0.101 4.354 4.470 -0.025 0.000 0.224 82 S C 1.990 176.830 174.600 0.400 0.000 1.035 82 S CA 0.889 59.308 58.200 0.365 0.000 1.018 82 S CB -0.501 62.971 63.200 0.455 0.000 0.876 82 S HN 0.265 nan 8.310 nan 0.000 0.448 83 L N 1.834 123.232 121.223 0.292 0.000 2.042 83 L HA 0.099 4.424 4.340 -0.025 0.000 0.210 83 L C 2.527 179.547 176.870 0.249 0.000 1.076 83 L CA 2.092 57.073 54.840 0.234 0.000 0.749 83 L CB -1.384 40.794 42.059 0.197 0.000 0.893 83 L HN 0.382 nan 8.230 nan 0.000 0.432 84 A N -2.218 120.751 122.820 0.248 0.000 2.066 84 A HA -0.166 4.138 4.320 -0.025 0.000 0.218 84 A C 2.369 180.072 177.584 0.199 0.000 1.157 84 A CA 1.395 53.566 52.037 0.223 0.000 0.670 84 A CB -1.170 17.965 19.000 0.226 0.000 0.804 84 A HN 0.584 nan 8.150 nan 0.000 0.453 85 C N -1.178 118.253 119.300 0.218 0.000 2.457 85 C HA 0.142 4.587 4.460 -0.025 0.000 0.278 85 C C 3.267 178.421 174.990 0.274 0.000 1.309 85 C CA 0.556 59.684 59.018 0.183 0.000 1.735 85 C CB -1.174 26.623 27.740 0.095 0.000 1.992 85 C HN 0.714 nan 8.230 nan 0.000 0.493 86 A N 1.164 124.239 122.820 0.426 0.000 1.865 86 A HA -0.228 4.077 4.320 -0.025 0.000 0.217 86 A C 1.805 179.535 177.584 0.243 0.000 1.191 86 A CA 2.280 54.560 52.037 0.405 0.000 0.623 86 A CB -0.712 18.447 19.000 0.264 0.000 0.826 86 A HN 0.537 nan 8.150 nan 0.000 0.444 87 D N -0.474 120.053 120.400 0.211 0.000 2.123 87 D HA -0.139 4.486 4.640 -0.025 0.000 0.196 87 D C 1.834 178.210 176.300 0.127 0.000 0.992 87 D CA 1.325 55.425 54.000 0.167 0.000 0.833 87 D CB -0.466 40.432 40.800 0.163 0.000 0.954 87 D HN 0.315 nan 8.370 nan 0.000 0.455 88 L N 0.785 122.084 121.223 0.126 0.000 2.042 88 L HA -0.143 4.182 4.340 -0.025 0.000 0.210 88 L C 2.246 179.164 176.870 0.080 0.000 1.076 88 L CA 1.278 56.172 54.840 0.091 0.000 0.749 88 L CB -0.505 41.605 42.059 0.085 0.000 0.893 88 L HN -0.125 nan 8.230 nan 0.000 0.432 89 V N -1.452 118.525 119.914 0.105 0.000 2.358 89 V HA -0.258 3.847 4.120 -0.025 0.000 0.246 89 V C 2.532 178.667 176.094 0.069 0.000 1.047 89 V CA 1.481 63.839 62.300 0.095 0.000 1.035 89 V CB -0.419 31.488 31.823 0.140 0.000 0.658 89 V HN 0.319 nan 8.190 nan 0.000 0.452 90 V N 1.014 120.964 119.914 0.059 0.000 2.324 90 V HA -0.259 3.846 4.120 -0.025 0.000 0.250 90 V C 2.596 178.684 176.094 -0.011 0.000 1.060 90 V CA 2.403 64.697 62.300 -0.009 0.000 1.042 90 V CB -1.366 30.468 31.823 0.018 0.000 0.650 90 V HN 0.627 nan 8.190 nan 0.000 0.450 91 G N -0.939 107.878 108.800 0.028 0.000 2.408 91 G HA2 -0.141 3.804 3.960 -0.025 0.000 0.217 91 G HA3 -0.141 3.804 3.960 -0.025 0.000 0.217 91 G C 1.543 176.452 174.900 0.015 0.000 1.150 91 G CA 0.715 45.831 45.100 0.026 0.000 0.776 91 G HN 0.479 nan 8.290 nan 0.000 0.542 92 L N -0.954 120.282 121.223 0.021 0.000 2.249 92 L HA 0.295 4.620 4.340 -0.025 0.000 0.207 92 L C 2.443 179.319 176.870 0.011 0.000 1.090 92 L CA 0.403 55.247 54.840 0.006 0.000 0.802 92 L CB -0.025 42.042 42.059 0.015 0.000 0.947 92 L HN 0.177 nan 8.230 nan 0.000 0.453 93 L N -2.643 118.625 121.223 0.075 0.000 2.614 93 L HA 0.093 4.418 4.340 -0.025 0.000 0.185 93 L C 2.195 179.278 176.870 0.355 0.000 1.098 93 L CA -0.030 54.933 54.840 0.205 0.000 0.852 93 L CB -0.188 42.018 42.059 0.245 0.000 1.213 93 L HN -0.195 nan 8.230 nan 0.000 0.491 94 V N 0.119 120.160 119.914 0.212 0.000 2.233 94 V HA -0.263 3.842 4.120 -0.025 0.000 0.247 94 V C 2.386 178.577 176.094 0.162 0.000 1.050 94 V CA 1.962 64.384 62.300 0.202 0.000 1.010 94 V CB -0.407 31.277 31.823 -0.232 0.000 0.637 94 V HN 0.171 nan 8.190 nan 0.000 0.444 95 V N 0.302 120.175 119.914 -0.069 0.000 2.295 95 V HA -0.135 3.970 4.120 -0.025 0.000 0.246 95 V C 0.126 176.310 176.094 0.150 0.000 1.049 95 V CA 2.502 64.813 62.300 0.018 0.000 1.024 95 V CB -1.726 30.138 31.823 0.069 0.000 0.648 95 V HN 0.505 nan 8.190 nan 0.000 0.447 96 P HA -0.139 nan 4.420 nan 0.000 0.216 96 P C 1.562 178.780 177.300 -0.135 0.000 1.150 96 P CA 1.552 64.603 63.100 -0.081 0.000 0.837 96 P CB -0.106 31.451 31.700 -0.239 0.000 0.786 97 F N -0.279 119.587 119.950 -0.141 0.000 2.146 97 F HA -0.010 4.501 4.527 -0.026 0.000 0.298 97 F C 2.566 178.218 175.800 -0.246 0.000 1.096 97 F CA 1.895 59.679 58.000 -0.359 0.000 1.275 97 F CB -1.466 37.097 39.000 -0.727 0.000 1.008 97 F HN -0.074 nan 8.300 nan 0.000 0.480 98 G N -0.743 108.151 108.800 0.157 0.000 2.443 98 G HA2 -0.146 3.799 3.960 -0.025 0.000 0.219 98 G HA3 -0.146 3.799 3.960 -0.025 0.000 0.219 98 G C 1.856 177.100 174.900 0.573 0.000 1.131 98 G CA 0.758 46.116 45.100 0.430 0.000 0.775 98 G HN 0.449 nan 8.290 nan 0.000 0.547 99 A N 1.035 124.118 122.820 0.438 0.000 1.898 99 A HA -0.040 4.265 4.320 -0.025 0.000 0.216 99 A C 2.658 180.344 177.584 0.171 0.000 1.181 99 A CA 2.603 54.802 52.037 0.270 0.000 0.620 99 A CB -1.133 17.954 19.000 0.146 0.000 0.819 99 A HN 0.534 nan 8.150 nan 0.000 0.442 100 T N -2.218 112.428 114.554 0.153 0.000 2.929 100 T HA -0.079 4.256 4.350 -0.025 0.000 0.271 100 T C 1.635 176.426 174.700 0.153 0.000 1.085 100 T CA 1.490 63.673 62.100 0.139 0.000 1.125 100 T CB -0.274 68.737 68.868 0.240 0.000 0.874 100 T HN 0.196 nan 8.240 nan 0.000 0.494 101 L N 0.597 121.962 121.223 0.238 0.000 2.162 101 L HA 0.320 4.644 4.340 -0.025 0.000 0.205 101 L C 2.537 179.587 176.870 0.299 0.000 1.086 101 L CA 0.946 55.961 54.840 0.291 0.000 0.778 101 L CB -0.358 41.936 42.059 0.391 0.000 0.928 101 L HN 0.121 nan 8.230 nan 0.000 0.446 102 V N -1.408 118.698 119.914 0.321 0.000 2.453 102 V HA -0.186 3.919 4.120 -0.025 0.000 0.247 102 V C 2.350 178.642 176.094 0.329 0.000 1.048 102 V CA 1.492 63.978 62.300 0.311 0.000 1.049 102 V CB 0.000 31.927 31.823 0.173 0.000 0.672 102 V HN 0.277 nan 8.190 nan 0.000 0.457 103 V N -0.433 119.585 119.914 0.174 0.000 2.346 103 V HA -0.057 4.048 4.120 -0.025 0.000 0.244 103 V C 2.405 178.645 176.094 0.242 0.000 1.037 103 V CA 1.509 63.880 62.300 0.119 0.000 1.029 103 V CB -0.502 31.306 31.823 -0.025 0.000 0.663 103 V HN 0.398 nan 8.190 nan 0.000 0.454 104 R N -0.226 120.369 120.500 0.159 0.000 2.300 104 R HA 0.221 4.545 4.340 -0.025 0.000 0.199 104 R C 1.813 178.181 176.300 0.113 0.000 0.920 104 R CA 0.793 56.956 56.100 0.106 0.000 1.046 104 R CB -0.150 30.159 30.300 0.014 0.000 0.984 104 R HN 0.586 nan 8.270 nan 0.000 0.493 105 G N 1.444 110.342 108.800 0.164 0.000 2.189 105 G HA2 -0.325 3.619 3.960 -0.025 0.000 0.267 105 G HA3 -0.325 3.619 3.960 -0.025 0.000 0.267 105 G C 0.341 175.319 174.900 0.129 0.000 0.975 105 G CA 1.175 46.358 45.100 0.138 0.000 0.644 105 G HN 0.540 nan 8.290 nan 0.000 0.537 106 T N -4.179 110.444 114.554 0.116 0.000 2.816 106 T HA 0.506 4.841 4.350 -0.025 0.000 0.299 106 T C -0.707 174.079 174.700 0.144 0.000 1.230 106 T CA -0.413 61.769 62.100 0.136 0.000 1.007 106 T CB 1.897 70.812 68.868 0.078 0.000 1.289 106 T HN 0.843 nan 8.240 nan 0.000 0.508 107 W N 3.035 124.346 121.300 0.018 0.000 2.388 107 W HA 0.383 5.027 4.660 -0.026 0.000 0.308 107 W C -0.408 176.030 176.519 -0.134 0.000 1.263 107 W CA -0.903 56.442 57.345 0.000 0.000 1.286 107 W CB 0.505 30.020 29.460 0.092 0.000 1.294 107 W HN 0.694 nan 8.180 nan 0.000 0.493 108 L N 5.536 126.137 121.223 -1.038 0.000 2.607 108 L HA 0.024 4.349 4.340 -0.025 0.000 0.228 108 L C 0.823 176.991 176.870 -1.169 0.000 1.123 108 L CA 0.449 54.596 54.840 -1.155 0.000 0.890 108 L CB -0.070 41.090 42.059 -1.499 0.000 1.103 108 L HN 0.522 nan 8.230 nan 0.000 0.468 109 W N 0.143 120.965 121.300 -0.798 0.000 3.127 109 W HA 0.495 5.141 4.660 -0.024 0.000 0.344 109 W C 1.186 177.793 176.519 0.146 0.000 1.151 109 W CA 0.215 57.369 57.345 -0.319 0.000 1.765 109 W CB 0.450 29.677 29.460 -0.389 0.000 1.085 109 W HN 0.072 nan 8.180 nan 0.000 0.596 110 G N 0.492 109.557 108.800 0.442 0.000 2.756 110 G HA2 -0.248 3.697 3.960 -0.025 0.000 0.678 110 G HA3 -0.248 3.697 3.960 -0.025 0.000 0.678 110 G C 0.509 175.760 174.900 0.586 0.000 1.349 110 G CA -0.264 45.120 45.100 0.472 0.000 0.847 110 G HN -0.083 nan 8.290 nan 0.000 0.548 111 S N -0.806 115.135 115.700 0.402 0.000 2.371 111 S HA 0.041 4.496 4.470 -0.025 0.000 0.224 111 S C 1.983 176.765 174.600 0.303 0.000 1.029 111 S CA 1.989 60.381 58.200 0.320 0.000 0.978 111 S CB -0.287 63.079 63.200 0.277 0.000 0.833 111 S HN 0.794 nan 8.310 nan 0.000 0.466 112 F N 2.504 122.578 119.950 0.207 0.000 2.075 112 F HA -0.038 4.473 4.527 -0.026 0.000 0.297 112 F C 1.732 177.624 175.800 0.154 0.000 1.113 112 F CA 1.380 59.477 58.000 0.162 0.000 1.218 112 F CB -0.483 38.604 39.000 0.146 0.000 0.984 112 F HN 0.099 nan 8.300 nan 0.000 0.472 113 L N -0.703 120.572 121.223 0.087 0.000 2.201 113 L HA -0.214 4.111 4.340 -0.025 0.000 0.212 113 L C 2.814 179.692 176.870 0.013 0.000 1.105 113 L CA 0.996 55.826 54.840 -0.016 0.000 0.775 113 L CB -0.850 41.371 42.059 0.270 0.000 0.913 113 L HN 0.470 nan 8.230 nan 0.000 0.440 114 c N 0.549 119.191 118.600 0.071 0.000 2.432 114 c HA -0.171 4.384 4.570 -0.025 0.000 0.277 114 c C 2.589 176.498 174.090 -0.301 0.000 1.249 114 c CA 1.202 57.292 56.329 -0.398 0.000 1.725 114 c CB -0.471 41.723 42.510 -0.528 0.000 2.028 114 c HN 0.522 nan 8.230 nan 0.000 0.477 115 E N -0.209 119.839 120.200 -0.254 0.000 2.072 115 E HA -0.171 4.164 4.350 -0.025 0.000 0.190 115 E C 1.979 178.336 176.600 -0.404 0.000 0.982 115 E CA 1.177 57.386 56.400 -0.317 0.000 0.803 115 E CB -0.279 29.318 29.700 -0.171 0.000 0.755 115 E HN 0.615 nan 8.360 nan 0.000 0.453 116 L N 0.260 121.210 121.223 -0.455 0.000 2.017 116 L HA -0.152 4.173 4.340 -0.025 0.000 0.208 116 L C 2.041 178.710 176.870 -0.334 0.000 1.073 116 L CA 1.733 56.336 54.840 -0.395 0.000 0.745 116 L CB -0.575 41.171 42.059 -0.521 0.000 0.894 116 L HN 0.289 nan 8.230 nan 0.000 0.432 117 W N 0.182 121.162 121.300 -0.533 0.000 2.358 117 W HA -0.193 4.452 4.660 -0.025 0.000 0.303 117 W C 2.237 178.459 176.519 -0.494 0.000 1.208 117 W CA 2.323 59.355 57.345 -0.522 0.000 1.274 117 W CB -0.741 28.357 29.460 -0.603 0.000 1.138 117 W HN 0.090 nan 8.180 nan 0.000 0.515 118 T N 0.207 114.273 114.554 -0.812 0.000 2.746 118 T HA -0.207 4.128 4.350 -0.025 0.000 0.267 118 T C 1.955 176.077 174.700 -0.963 0.000 1.039 118 T CA 2.024 63.446 62.100 -1.131 0.000 1.142 118 T CB -0.691 67.509 68.868 -1.114 0.000 0.866 118 T HN 0.127 nan 8.240 nan 0.000 0.444 119 S N 1.378 116.605 115.700 -0.789 0.000 2.370 119 S HA 0.013 4.468 4.470 -0.025 0.000 0.226 119 S C 2.010 176.113 174.600 -0.827 0.000 1.033 119 S CA 0.950 58.631 58.200 -0.866 0.000 1.011 119 S CB -0.460 62.145 63.200 -0.991 0.000 0.852 119 S HN 0.372 nan 8.310 nan 0.000 0.457 120 L N 1.109 121.972 121.223 -0.599 0.000 2.201 120 L HA -0.100 4.225 4.340 -0.025 0.000 0.212 120 L C 2.386 179.033 176.870 -0.372 0.000 1.105 120 L CA 0.959 55.584 54.840 -0.358 0.000 0.775 120 L CB -0.497 41.465 42.059 -0.162 0.000 0.913 120 L HN 0.258 nan 8.230 nan 0.000 0.440 121 D N 0.229 120.294 120.400 -0.558 0.000 2.077 121 D HA -0.141 4.484 4.640 -0.025 0.000 0.196 121 D C 2.179 178.230 176.300 -0.416 0.000 0.986 121 D CA 1.303 54.995 54.000 -0.514 0.000 0.829 121 D CB 0.092 40.438 40.800 -0.757 0.000 0.983 121 D HN 0.024 nan 8.370 nan 0.000 0.453 122 V N 1.144 120.771 119.914 -0.478 0.000 2.332 122 V HA -0.225 3.880 4.120 -0.025 0.000 0.248 122 V C 2.714 178.631 176.094 -0.295 0.000 1.055 122 V CA 1.518 63.612 62.300 -0.344 0.000 1.038 122 V CB -0.669 30.974 31.823 -0.299 0.000 0.651 122 V HN 0.221 nan 8.190 nan 0.000 0.450 123 L N 0.089 121.112 121.223 -0.333 0.000 1.990 123 L HA -0.226 4.099 4.340 -0.025 0.000 0.213 123 L C 2.443 179.184 176.870 -0.215 0.000 1.072 123 L CA 2.454 57.153 54.840 -0.236 0.000 0.755 123 L CB -0.946 41.014 42.059 -0.165 0.000 0.889 123 L HN 0.367 nan 8.230 nan 0.000 0.432 124 C N -1.914 117.287 119.300 -0.165 0.000 2.429 124 C HA -0.138 4.306 4.460 -0.025 0.000 0.277 124 C C 2.901 177.804 174.990 -0.146 0.000 1.262 124 C CA 1.024 59.979 59.018 -0.104 0.000 1.733 124 C CB -0.918 26.817 27.740 -0.009 0.000 2.010 124 C HN 0.601 nan 8.230 nan 0.000 0.483 125 V N 0.656 120.440 119.914 -0.216 0.000 2.427 125 V HA -0.171 3.934 4.120 -0.025 0.000 0.248 125 V C 2.387 178.360 176.094 -0.202 0.000 1.051 125 V CA 2.747 64.873 62.300 -0.290 0.000 1.048 125 V CB -0.723 30.622 31.823 -0.797 0.000 0.666 125 V HN 0.652 nan 8.190 nan 0.000 0.456 126 T N 0.846 115.259 114.554 -0.235 0.000 2.674 126 T HA -0.136 4.199 4.350 -0.025 0.000 0.265 126 T C 2.043 176.557 174.700 -0.309 0.000 1.039 126 T CA 1.799 63.760 62.100 -0.233 0.000 1.150 126 T CB -0.694 68.050 68.868 -0.207 0.000 0.864 126 T HN 0.667 nan 8.240 nan 0.000 0.427 127 A N 1.482 124.043 122.820 -0.432 0.000 1.908 127 A HA -0.126 4.178 4.320 -0.025 0.000 0.218 127 A C 2.616 179.909 177.584 -0.485 0.000 1.181 127 A CA 2.080 53.707 52.037 -0.683 0.000 0.627 127 A CB -0.950 17.215 19.000 -1.391 0.000 0.818 127 A HN 0.446 nan 8.150 nan 0.000 0.445 128 S N -0.447 115.061 115.700 -0.320 0.000 2.351 128 S HA -0.165 4.290 4.470 -0.025 0.000 0.220 128 S C 1.873 176.184 174.600 -0.482 0.000 1.035 128 S CA 1.500 59.541 58.200 -0.264 0.000 1.031 128 S CB -0.444 62.750 63.200 -0.010 0.000 0.928 128 S HN 0.521 nan 8.310 nan 0.000 0.433 129 I N 2.123 122.394 120.570 -0.497 0.000 2.361 129 I HA -0.116 4.039 4.170 -0.025 0.000 0.251 129 I C 2.026 177.921 176.117 -0.369 0.000 1.133 129 I CA 1.266 62.246 61.300 -0.534 0.000 1.413 129 I CB -0.651 37.181 38.000 -0.281 0.000 1.073 129 I HN 0.278 nan 8.210 nan 0.000 0.424 130 E N -0.638 119.373 120.200 -0.315 0.000 2.072 130 E HA -0.179 4.156 4.350 -0.025 0.000 0.191 130 E C 2.025 178.466 176.600 -0.265 0.000 0.985 130 E CA 1.806 58.045 56.400 -0.269 0.000 0.801 130 E CB -0.231 29.315 29.700 -0.256 0.000 0.750 130 E HN 0.463 nan 8.360 nan 0.000 0.452 131 T N 1.679 116.068 114.554 -0.276 0.000 2.788 131 T HA -0.129 4.206 4.350 -0.025 0.000 0.268 131 T C 1.936 176.505 174.700 -0.219 0.000 1.044 131 T CA 0.843 62.813 62.100 -0.217 0.000 1.139 131 T CB -0.172 68.620 68.868 -0.127 0.000 0.867 131 T HN 0.085 nan 8.240 nan 0.000 0.454 132 L N 0.249 121.317 121.223 -0.257 0.000 2.201 132 L HA -0.079 4.245 4.340 -0.025 0.000 0.212 132 L C 2.815 179.571 176.870 -0.190 0.000 1.105 132 L CA 0.623 55.330 54.840 -0.223 0.000 0.775 132 L CB -0.650 41.219 42.059 -0.318 0.000 0.913 132 L HN 0.378 nan 8.230 nan 0.000 0.440 133 C N -1.064 118.109 119.300 -0.212 0.000 2.453 133 C HA -0.124 4.321 4.460 -0.025 0.000 0.277 133 C C 2.822 177.707 174.990 -0.176 0.000 1.262 133 C CA 0.506 59.421 59.018 -0.171 0.000 1.718 133 C CB -0.415 27.224 27.740 -0.169 0.000 2.031 133 C HN 0.334 nan 8.230 nan 0.000 0.480 134 V N 1.051 120.813 119.914 -0.253 0.000 2.287 134 V HA -0.260 3.845 4.120 -0.025 0.000 0.248 134 V C 2.141 178.008 176.094 -0.379 0.000 1.053 134 V CA 2.200 64.276 62.300 -0.374 0.000 1.027 134 V CB -0.561 30.910 31.823 -0.587 0.000 0.646 134 V HN 0.536 nan 8.190 nan 0.000 0.447 135 I N 0.183 120.577 120.570 -0.295 0.000 2.208 135 I HA -0.280 3.875 4.170 -0.025 0.000 0.245 135 I C 2.625 178.734 176.117 -0.013 0.000 1.097 135 I CA 1.590 62.836 61.300 -0.089 0.000 1.363 135 I CB -0.543 37.463 38.000 0.011 0.000 1.051 135 I HN 0.314 nan 8.210 nan 0.000 0.413 136 A N 0.832 123.628 122.820 -0.040 0.000 1.902 136 A HA -0.156 4.149 4.320 -0.025 0.000 0.217 136 A C 2.260 179.867 177.584 0.038 0.000 1.181 136 A CA 1.451 53.486 52.037 -0.003 0.000 0.623 136 A CB -0.751 18.229 19.000 -0.034 0.000 0.818 136 A HN 0.394 nan 8.150 nan 0.000 0.443 137 I N -0.372 120.203 120.570 0.008 0.000 2.252 137 I HA -0.223 3.932 4.170 -0.025 0.000 0.245 137 I C 2.243 178.452 176.117 0.154 0.000 1.102 137 I CA 1.752 63.096 61.300 0.072 0.000 1.385 137 I CB -0.426 37.582 38.000 0.014 0.000 1.064 137 I HN 0.450 nan 8.210 nan 0.000 0.414 138 D N 0.881 121.354 120.400 0.122 0.000 2.092 138 D HA -0.217 4.408 4.640 -0.025 0.000 0.193 138 D C 2.368 178.793 176.300 0.208 0.000 0.994 138 D CA 1.415 55.575 54.000 0.267 0.000 0.828 138 D CB 0.144 41.154 40.800 0.351 0.000 0.963 138 D HN 0.009 nan 8.370 nan 0.000 0.450 139 R N -0.616 119.958 120.500 0.123 0.000 2.092 139 R HA -0.152 4.172 4.340 -0.025 0.000 0.231 139 R C 2.263 178.583 176.300 0.033 0.000 1.119 139 R CA 0.906 57.029 56.100 0.039 0.000 0.970 139 R CB -1.257 29.070 30.300 0.045 0.000 0.864 139 R HN 0.451 nan 8.270 nan 0.000 0.440 140 Y N 1.363 121.658 120.300 -0.010 0.000 2.128 140 Y HA -0.238 4.296 4.550 -0.028 0.000 0.284 140 Y C 2.211 178.116 175.900 0.009 0.000 1.154 140 Y CA 1.397 59.489 58.100 -0.013 0.000 1.149 140 Y CB -0.459 37.994 38.460 -0.011 0.000 0.976 140 Y HN -0.063 nan 8.280 nan 0.000 0.505 141 L N 0.217 121.480 121.223 0.065 0.000 1.989 141 L HA -0.182 4.143 4.340 -0.025 0.000 0.211 141 L C 2.654 179.498 176.870 -0.043 0.000 1.071 141 L CA 2.185 57.066 54.840 0.069 0.000 0.749 141 L CB -1.245 41.003 42.059 0.315 0.000 0.890 141 L HN 0.294 nan 8.230 nan 0.000 0.431 142 A N -1.022 121.667 122.820 -0.217 0.000 1.978 142 A HA -0.242 4.063 4.320 -0.025 0.000 0.220 142 A C 2.338 179.745 177.584 -0.296 0.000 1.170 142 A CA 2.189 53.875 52.037 -0.586 0.000 0.636 142 A CB -0.861 17.563 19.000 -0.960 0.000 0.810 142 A HN 0.518 nan 8.150 nan 0.000 0.448 143 I N -0.654 119.774 120.570 -0.238 0.000 3.226 143 I HA -0.095 4.060 4.170 -0.025 0.000 0.277 143 I C 2.249 178.246 176.117 -0.199 0.000 1.243 143 I CA 1.606 62.792 61.300 -0.189 0.000 1.459 143 I CB 0.251 38.153 38.000 -0.162 0.000 1.093 143 I HN 0.549 nan 8.210 nan 0.000 0.453 144 T N -4.329 110.063 114.554 -0.270 0.000 2.969 144 T HA 0.203 4.538 4.350 -0.025 0.000 0.250 144 T C 0.704 175.335 174.700 -0.115 0.000 1.021 144 T CA -0.042 61.912 62.100 -0.243 0.000 1.003 144 T CB 0.216 68.825 68.868 -0.433 0.000 1.040 144 T HN 0.073 nan 8.240 nan 0.000 0.492 145 S N 2.404 118.065 115.700 -0.065 0.000 2.317 145 S HA 0.389 4.844 4.470 -0.025 0.000 0.144 145 S C -2.439 172.217 174.600 0.093 0.000 1.660 145 S CA -0.816 57.406 58.200 0.036 0.000 1.273 145 S CB 1.510 64.751 63.200 0.068 0.000 1.330 145 S HN 0.123 nan 8.310 nan 0.000 0.395 146 P HA -0.135 nan 4.420 nan 0.000 0.217 146 P C 1.052 178.450 177.300 0.164 0.000 1.148 146 P CA 0.947 64.091 63.100 0.073 0.000 0.828 146 P CB 0.085 31.811 31.700 0.044 0.000 0.783 147 F N -0.168 119.817 119.950 0.058 0.000 2.179 147 F HA 0.004 4.523 4.527 -0.013 0.000 0.292 147 F C 2.359 178.201 175.800 0.069 0.000 1.089 147 F CA 1.028 59.063 58.000 0.057 0.000 1.295 147 F CB -0.206 38.811 39.000 0.029 0.000 1.041 147 F HN -0.355 nan 8.300 nan 0.000 0.487 148 R N -0.516 120.144 120.500 0.266 0.000 2.083 148 R HA -0.255 4.070 4.340 -0.025 0.000 0.237 148 R C 2.161 178.490 176.300 0.049 0.000 1.137 148 R CA 2.010 58.198 56.100 0.146 0.000 0.951 148 R CB -1.460 28.933 30.300 0.155 0.000 0.851 148 R HN 0.430 nan 8.270 nan 0.000 0.434 149 Y N 1.859 122.148 120.300 -0.018 0.000 2.040 149 Y HA -0.386 4.164 4.550 0.000 0.000 0.275 149 Y C 2.743 178.591 175.900 -0.087 0.000 1.171 149 Y CA 2.492 60.573 58.100 -0.032 0.000 1.123 149 Y CB -0.433 38.017 38.460 -0.017 0.000 0.963 149 Y HN 0.082 nan 8.280 nan 0.000 0.493 150 Q N 0.398 120.219 119.800 0.036 0.000 2.112 150 Q HA -0.207 4.118 4.340 -0.025 0.000 0.206 150 Q C 2.144 177.988 176.000 -0.259 0.000 0.987 150 Q CA 2.720 58.450 55.803 -0.121 0.000 0.858 150 Q CB -0.569 28.031 28.738 -0.229 0.000 0.905 150 Q HN 0.555 nan 8.270 nan 0.000 0.420 151 S N -1.832 113.670 115.700 -0.331 0.000 2.548 151 S HA 0.157 4.612 4.470 -0.025 0.000 0.215 151 S C 1.610 176.110 174.600 -0.168 0.000 0.976 151 S CA 0.080 58.123 58.200 -0.261 0.000 0.908 151 S CB 0.140 63.166 63.200 -0.290 0.000 0.781 151 S HN 0.354 nan 8.310 nan 0.000 0.519 152 L N -0.039 121.074 121.223 -0.183 0.000 2.269 152 L HA 0.364 4.689 4.340 -0.025 0.000 0.200 152 L C 0.946 177.691 176.870 -0.209 0.000 1.069 152 L CA 0.381 55.129 54.840 -0.154 0.000 0.804 152 L CB -0.081 41.910 42.059 -0.114 0.000 0.987 152 L HN 0.295 nan 8.230 nan 0.000 0.468 153 M N 1.816 121.192 119.600 -0.374 0.000 2.193 153 M HA 0.166 4.631 4.480 -0.025 0.000 0.342 153 M C 0.132 176.280 176.300 -0.252 0.000 1.413 153 M CA 0.304 55.367 55.300 -0.394 0.000 1.191 153 M CB 0.272 32.378 32.600 -0.823 0.000 1.633 153 M HN 0.180 nan 8.290 nan 0.000 0.458 154 T N 0.620 115.082 114.554 -0.154 0.000 2.949 154 T HA 0.553 4.888 4.350 -0.025 0.000 0.287 154 T C 1.154 175.797 174.700 -0.095 0.000 1.034 154 T CA -0.895 61.139 62.100 -0.112 0.000 1.018 154 T CB 1.894 70.711 68.868 -0.084 0.000 1.135 154 T HN 0.686 nan 8.240 nan 0.000 0.532 155 R N 0.321 120.771 120.500 -0.083 0.000 2.096 155 R HA -0.006 4.319 4.340 -0.025 0.000 0.235 155 R C 2.637 178.902 176.300 -0.059 0.000 1.127 155 R CA 1.308 57.359 56.100 -0.081 0.000 0.968 155 R CB -0.881 29.376 30.300 -0.071 0.000 0.861 155 R HN 0.777 nan 8.270 nan 0.000 0.440 156 A N 1.452 124.245 122.820 -0.045 0.000 1.930 156 A HA -0.130 4.174 4.320 -0.025 0.000 0.217 156 A C 2.098 179.675 177.584 -0.012 0.000 1.175 156 A CA 1.005 53.026 52.037 -0.027 0.000 0.627 156 A CB -0.265 18.720 19.000 -0.024 0.000 0.815 156 A HN 0.196 nan 8.150 nan 0.000 0.443 157 R N -0.532 119.958 120.500 -0.017 0.000 2.066 157 R HA -0.033 4.292 4.340 -0.025 0.000 0.232 157 R C 2.539 178.870 176.300 0.052 0.000 1.131 157 R CA 1.115 57.220 56.100 0.009 0.000 0.955 157 R CB -0.555 29.739 30.300 -0.011 0.000 0.851 157 R HN 0.488 nan 8.270 nan 0.000 0.432 158 A N 1.938 124.772 122.820 0.025 0.000 1.892 158 A HA -0.247 4.058 4.320 -0.025 0.000 0.218 158 A C 2.015 179.653 177.584 0.090 0.000 1.188 158 A CA 1.674 53.737 52.037 0.043 0.000 0.631 158 A CB -0.400 18.466 19.000 -0.223 0.000 0.822 158 A HN 0.234 nan 8.150 nan 0.000 0.447 159 K N -0.737 119.681 120.400 0.029 0.000 2.063 159 K HA -0.104 4.201 4.320 -0.025 0.000 0.208 159 K C 1.892 178.543 176.600 0.084 0.000 1.048 159 K CA 1.542 57.857 56.287 0.048 0.000 0.928 159 K CB -0.366 32.141 32.500 0.012 0.000 0.713 159 K HN 0.331 nan 8.250 nan 0.000 0.442 160 V N 1.516 121.475 119.914 0.074 0.000 2.358 160 V HA -0.225 3.880 4.120 -0.025 0.000 0.246 160 V C 2.122 178.280 176.094 0.106 0.000 1.047 160 V CA 1.509 63.854 62.300 0.074 0.000 1.035 160 V CB -0.336 31.517 31.823 0.049 0.000 0.658 160 V HN 0.270 nan 8.190 nan 0.000 0.452 161 I N -0.342 120.313 120.570 0.142 0.000 2.163 161 I HA -0.284 3.871 4.170 -0.025 0.000 0.243 161 I C 2.271 178.501 176.117 0.189 0.000 1.085 161 I CA 1.870 63.265 61.300 0.159 0.000 1.347 161 I CB -0.309 37.826 38.000 0.225 0.000 1.044 161 I HN 0.230 nan 8.210 nan 0.000 0.408 162 I N -0.104 120.634 120.570 0.280 0.000 2.179 162 I HA -0.336 3.819 4.170 -0.025 0.000 0.242 162 I C 2.543 178.861 176.117 0.335 0.000 1.088 162 I CA 1.283 62.782 61.300 0.332 0.000 1.357 162 I CB -0.346 37.856 38.000 0.338 0.000 1.051 162 I HN 0.360 nan 8.210 nan 0.000 0.409 163 C N -0.023 119.410 119.300 0.221 0.000 2.435 163 C HA -0.113 4.332 4.460 -0.025 0.000 0.279 163 C C 2.946 178.047 174.990 0.184 0.000 1.321 163 C CA 1.177 60.310 59.018 0.193 0.000 1.752 163 C CB -1.168 26.634 27.740 0.103 0.000 1.959 163 C HN 0.508 nan 8.230 nan 0.000 0.500 164 T N 0.895 115.531 114.554 0.136 0.000 2.746 164 T HA -0.134 4.201 4.350 -0.025 0.000 0.267 164 T C 1.906 176.653 174.700 0.078 0.000 1.039 164 T CA 1.491 63.645 62.100 0.091 0.000 1.142 164 T CB -0.285 68.618 68.868 0.058 0.000 0.866 164 T HN 0.354 nan 8.240 nan 0.000 0.444 165 V N -0.131 119.828 119.914 0.074 0.000 2.295 165 V HA -0.177 3.928 4.120 -0.025 0.000 0.246 165 V C 2.105 178.165 176.094 -0.057 0.000 1.049 165 V CA 1.529 63.810 62.300 -0.032 0.000 1.024 165 V CB -0.675 31.089 31.823 -0.099 0.000 0.648 165 V HN 0.603 nan 8.190 nan 0.000 0.447 166 W N -0.094 121.218 121.300 0.020 0.000 2.374 166 W HA -0.066 4.576 4.660 -0.030 0.000 0.288 166 W C 2.555 179.095 176.519 0.035 0.000 1.218 166 W CA 1.442 58.805 57.345 0.031 0.000 1.245 166 W CB -0.616 28.868 29.460 0.039 0.000 1.126 166 W HN 0.203 nan 8.180 nan 0.000 0.545 167 A N 0.297 123.245 122.820 0.214 0.000 1.873 167 A HA -0.163 4.142 4.320 -0.025 0.000 0.215 167 A C 1.869 179.507 177.584 0.091 0.000 1.186 167 A CA 1.737 53.855 52.037 0.136 0.000 0.616 167 A CB -0.937 18.122 19.000 0.099 0.000 0.823 167 A HN 0.256 nan 8.150 nan 0.000 0.442 168 I N -0.162 120.438 120.570 0.051 0.000 2.179 168 I HA -0.237 3.918 4.170 -0.025 0.000 0.242 168 I C 2.706 178.825 176.117 0.004 0.000 1.088 168 I CA 1.522 62.832 61.300 0.016 0.000 1.357 168 I CB -0.412 37.577 38.000 -0.019 0.000 1.051 168 I HN 0.221 nan 8.210 nan 0.000 0.409 169 S N 0.846 116.525 115.700 -0.035 0.000 2.356 169 S HA -0.177 4.278 4.470 -0.025 0.000 0.223 169 S C 2.319 176.938 174.600 0.032 0.000 1.032 169 S CA 1.329 59.484 58.200 -0.076 0.000 1.005 169 S CB -0.479 62.578 63.200 -0.238 0.000 0.867 169 S HN 0.542 nan 8.310 nan 0.000 0.449 170 A N 1.607 124.515 122.820 0.148 0.000 1.892 170 A HA -0.141 4.164 4.320 -0.025 0.000 0.218 170 A C 2.153 179.885 177.584 0.246 0.000 1.188 170 A CA 1.750 53.966 52.037 0.299 0.000 0.631 170 A CB -0.898 18.265 19.000 0.271 0.000 0.822 170 A HN 0.416 nan 8.150 nan 0.000 0.447 171 L N -0.272 121.034 121.223 0.139 0.000 2.012 171 L HA -0.112 4.213 4.340 -0.025 0.000 0.210 171 L C 2.367 179.297 176.870 0.099 0.000 1.073 171 L CA 2.036 56.940 54.840 0.107 0.000 0.748 171 L CB -0.540 41.565 42.059 0.076 0.000 0.891 171 L HN 0.144 nan 8.230 nan 0.000 0.431 172 V N -0.594 119.361 119.914 0.068 0.000 2.759 172 V HA -0.172 3.933 4.120 -0.025 0.000 0.256 172 V C 2.465 178.587 176.094 0.047 0.000 1.080 172 V CA 1.481 63.813 62.300 0.054 0.000 1.101 172 V CB -0.418 31.409 31.823 0.006 0.000 0.698 172 V HN 0.779 nan 8.190 nan 0.000 0.477 173 S N -1.296 114.411 115.700 0.012 0.000 2.527 173 S HA 0.049 4.504 4.470 -0.025 0.000 0.225 173 S C 1.862 176.369 174.600 -0.154 0.000 1.046 173 S CA 0.391 58.529 58.200 -0.102 0.000 0.929 173 S CB -0.618 62.433 63.200 -0.249 0.000 0.851 173 S HN 0.325 nan 8.310 nan 0.000 0.565 174 F N 2.051 121.969 119.950 -0.053 0.000 2.102 174 F HA 0.082 4.594 4.527 -0.026 0.000 0.298 174 F C 2.478 178.220 175.800 -0.097 0.000 1.105 174 F CA 1.070 59.023 58.000 -0.079 0.000 1.239 174 F CB -0.385 38.582 39.000 -0.055 0.000 0.991 174 F HN 0.189 nan 8.300 nan 0.000 0.474 175 L N 0.532 121.811 121.223 0.093 0.000 2.005 175 L HA -0.088 4.237 4.340 -0.025 0.000 0.207 175 L C -0.452 176.251 176.870 -0.279 0.000 1.072 175 L CA 2.169 56.958 54.840 -0.084 0.000 0.744 175 L CB -2.239 39.763 42.059 -0.094 0.000 0.895 175 L HN 0.031 nan 8.230 nan 0.000 0.433 176 P HA -0.119 nan 4.420 nan 0.000 0.220 176 P C 1.943 179.283 177.300 0.066 0.000 1.148 176 P CA 1.327 64.391 63.100 -0.059 0.000 0.803 176 P CB 0.188 32.202 31.700 0.523 0.000 0.782 177 I N -0.725 119.851 120.570 0.009 0.000 2.206 177 I HA -0.172 3.983 4.170 -0.025 0.000 0.239 177 I C 2.418 178.476 176.117 -0.098 0.000 1.078 177 I CA 1.215 62.461 61.300 -0.090 0.000 1.367 177 I CB -0.662 37.138 38.000 -0.333 0.000 1.078 177 I HN -0.102 nan 8.210 nan 0.000 0.413 178 M N -0.629 118.908 119.600 -0.105 0.000 2.346 178 M HA -0.174 4.290 4.480 -0.025 0.000 0.263 178 M C 1.871 178.097 176.300 -0.125 0.000 1.064 178 M CA 1.808 57.054 55.300 -0.090 0.000 1.083 178 M CB -0.494 32.122 32.600 0.027 0.000 1.399 178 M HN 0.192 nan 8.290 nan 0.000 0.435 179 M N -0.345 119.124 119.600 -0.220 0.000 2.495 179 M HA 0.088 4.553 4.480 -0.025 0.000 0.237 179 M C -0.186 176.075 176.300 -0.065 0.000 1.131 179 M CA 0.358 55.506 55.300 -0.253 0.000 1.032 179 M CB -0.440 31.735 32.600 -0.709 0.000 1.513 179 M HN 0.444 nan 8.290 nan 0.000 0.488 180 H N -2.490 116.585 119.070 0.008 0.000 2.899 180 H HA -0.201 4.340 4.556 -0.025 0.000 0.282 180 H C 0.188 175.453 175.328 -0.105 0.000 1.198 180 H CA 0.696 56.671 56.048 -0.121 0.000 1.140 180 H CB -1.778 27.859 29.762 -0.209 0.000 1.317 180 H HN 0.550 nan 8.280 nan 0.000 0.375 181 W N 0.615 121.953 121.300 0.063 0.000 2.825 181 W HA -0.036 4.609 4.660 -0.026 0.000 0.243 181 W C 1.995 178.535 176.519 0.035 0.000 1.293 181 W CA 0.738 58.127 57.345 0.073 0.000 1.403 181 W CB -0.734 28.850 29.460 0.206 0.000 1.134 181 W HN 0.590 nan 8.180 nan 0.000 0.666 182 W N 0.285 121.556 121.300 -0.048 0.000 3.290 182 W HA 0.306 4.951 4.660 -0.025 0.000 0.287 182 W C 0.390 176.776 176.519 -0.223 0.000 1.288 182 W CA -0.525 56.550 57.345 -0.450 0.000 1.725 182 W CB -0.983 27.800 29.460 -1.130 0.000 1.103 182 W HN -0.312 nan 8.180 nan 0.000 0.670 183 R N 1.852 121.889 120.500 -0.771 0.000 2.539 183 R HA 0.183 4.508 4.340 -0.025 0.000 0.275 183 R C -0.738 175.448 176.300 -0.190 0.000 1.077 183 R CA -0.085 55.568 56.100 -0.745 0.000 1.097 183 R CB 0.836 30.570 30.300 -0.943 0.000 1.018 183 R HN -0.170 nan 8.270 nan 0.000 0.483 184 D N -0.051 120.376 120.400 0.044 0.000 2.450 184 D HA 0.141 4.766 4.640 -0.025 0.000 0.238 184 D C -0.020 176.315 176.300 0.059 0.000 1.020 184 D CA -0.488 53.535 54.000 0.039 0.000 1.010 184 D CB 1.668 42.481 40.800 0.021 0.000 1.342 184 D HN 0.432 nan 8.370 nan 0.000 0.530 185 E N -0.395 119.805 120.200 -0.001 0.000 2.460 185 E HA 0.038 4.373 4.350 -0.025 0.000 0.200 185 E C -0.214 176.362 176.600 -0.040 0.000 1.011 185 E CA -0.243 56.150 56.400 -0.012 0.000 0.912 185 E CB 0.385 30.074 29.700 -0.018 0.000 0.953 185 E HN 0.429 nan 8.360 nan 0.000 0.494 186 D N 1.087 121.454 120.400 -0.054 0.000 2.563 186 D HA -0.093 4.532 4.640 -0.025 0.000 0.229 186 D C -1.411 174.833 176.300 -0.093 0.000 1.159 186 D CA -0.665 53.293 54.000 -0.070 0.000 0.869 186 D CB 1.099 41.854 40.800 -0.075 0.000 1.203 186 D HN 0.014 nan 8.370 nan 0.000 0.478 187 P HA -0.190 nan 4.420 nan 0.000 0.216 187 P C 1.405 178.646 177.300 -0.099 0.000 1.153 187 P CA 1.241 64.297 63.100 -0.074 0.000 0.848 187 P CB 0.017 31.688 31.700 -0.049 0.000 0.787 188 Q N 0.624 120.368 119.800 -0.095 0.000 2.112 188 Q HA -0.205 4.120 4.340 -0.025 0.000 0.206 188 Q C 2.091 177.979 176.000 -0.187 0.000 0.987 188 Q CA 2.371 58.113 55.803 -0.102 0.000 0.858 188 Q CB -0.758 27.936 28.738 -0.073 0.000 0.905 188 Q HN 0.115 nan 8.270 nan 0.000 0.420 189 A N 1.155 123.814 122.820 -0.268 0.000 1.873 189 A HA -0.103 4.202 4.320 -0.025 0.000 0.215 189 A C 2.175 179.196 177.584 -0.939 0.000 1.186 189 A CA 1.351 53.046 52.037 -0.570 0.000 0.616 189 A CB -0.697 18.042 19.000 -0.435 0.000 0.823 189 A HN 0.450 nan 8.150 nan 0.000 0.442 190 L N -0.758 120.162 121.223 -0.504 0.000 2.141 190 L HA -0.179 4.146 4.340 -0.025 0.000 0.209 190 L C 2.560 179.322 176.870 -0.179 0.000 1.094 190 L CA 1.626 56.291 54.840 -0.292 0.000 0.763 190 L CB -0.466 41.534 42.059 -0.098 0.000 0.908 190 L HN 0.418 nan 8.230 nan 0.000 0.437 191 K N -0.322 119.984 120.400 -0.156 0.000 2.034 191 K HA -0.298 4.007 4.320 -0.025 0.000 0.214 191 K C 2.375 178.945 176.600 -0.050 0.000 1.051 191 K CA 2.245 58.486 56.287 -0.076 0.000 0.931 191 K CB -0.364 32.097 32.500 -0.064 0.000 0.715 191 K HN 0.404 nan 8.250 nan 0.000 0.446 192 c N 0.360 118.893 118.600 -0.113 0.000 2.446 192 c HA -0.083 4.472 4.570 -0.025 0.000 0.277 192 c C 2.485 176.659 174.090 0.140 0.000 1.275 192 c CA 0.398 56.727 56.329 0.000 0.000 1.727 192 c CB -1.077 41.431 42.510 -0.003 0.000 2.010 192 c HN 0.539 nan 8.230 nan 0.000 0.486 193 Y N 1.014 121.369 120.300 0.092 0.000 2.403 193 Y HA -0.075 4.460 4.550 -0.025 0.000 0.291 193 Y C 2.670 178.620 175.900 0.084 0.000 1.143 193 Y CA 0.973 59.131 58.100 0.095 0.000 1.257 193 Y CB -1.232 37.247 38.460 0.032 0.000 0.984 193 Y HN 0.536 nan 8.280 nan 0.000 0.550 194 Q N -0.547 119.360 119.800 0.178 0.000 2.250 194 Q HA -0.050 4.275 4.340 -0.025 0.000 0.200 194 Q C 0.145 176.220 176.000 0.125 0.000 0.941 194 Q CA 0.359 56.239 55.803 0.127 0.000 0.872 194 Q CB 0.091 28.875 28.738 0.076 0.000 0.965 194 Q HN 0.257 nan 8.270 nan 0.000 0.480 195 D N 1.145 121.619 120.400 0.124 0.000 2.339 195 D HA 0.034 4.659 4.640 -0.025 0.000 0.256 195 D C -1.899 174.504 176.300 0.172 0.000 1.214 195 D CA -1.899 52.178 54.000 0.127 0.000 0.877 195 D CB 1.414 42.280 40.800 0.110 0.000 1.111 195 D HN -0.041 nan 8.370 nan 0.000 0.478 196 P HA 0.131 nan 4.420 nan 0.000 0.236 196 P C 1.018 178.483 177.300 0.275 0.000 1.177 196 P CA 0.230 63.463 63.100 0.223 0.000 0.773 196 P CB 0.456 32.266 31.700 0.183 0.000 0.878 197 G N -1.383 107.545 108.800 0.213 0.000 3.042 197 G HA2 -0.004 3.941 3.960 -0.025 0.000 0.212 197 G HA3 -0.004 3.941 3.960 -0.025 0.000 0.212 197 G C -0.139 174.928 174.900 0.278 0.000 1.166 197 G CA 0.039 45.275 45.100 0.227 0.000 0.767 197 G HN 0.365 nan 8.290 nan 0.000 0.546 198 c N -0.002 118.751 118.600 0.255 0.000 2.303 198 c HA 0.659 5.214 4.570 -0.025 0.000 0.326 198 c C 0.548 174.756 174.090 0.196 0.000 1.285 198 c CA -0.867 55.599 56.329 0.229 0.000 1.675 198 c CB 0.350 42.967 42.510 0.179 0.000 2.289 198 c HN 0.218 nan 8.230 nan 0.000 0.512 199 c N 5.824 124.523 118.600 0.164 0.000 3.025 199 c HA 0.361 4.916 4.570 -0.025 0.000 0.240 199 c C -0.264 173.939 174.090 0.188 0.000 2.061 199 c CA -0.470 55.861 56.329 0.004 0.000 1.571 199 c CB -1.919 40.247 42.510 -0.574 0.000 3.075 199 c HN 0.973 nan 8.230 nan 0.000 0.479 200 D N 0.792 121.346 120.400 0.256 0.000 2.341 200 D HA 0.188 4.813 4.640 -0.025 0.000 0.245 200 D C -0.258 176.268 176.300 0.377 0.000 1.106 200 D CA 0.126 54.311 54.000 0.307 0.000 0.905 200 D CB 0.494 41.449 40.800 0.259 0.000 1.202 200 D HN 0.366 nan 8.370 nan 0.000 0.426 201 F N 3.145 123.190 119.950 0.159 0.000 2.541 201 F HA 0.214 4.726 4.527 -0.025 0.000 0.351 201 F C -0.613 175.339 175.800 0.253 0.000 1.209 201 F CA -0.869 57.189 58.000 0.096 0.000 1.277 201 F CB -0.144 38.822 39.000 -0.057 0.000 1.632 201 F HN -0.060 nan 8.300 nan 0.000 0.619 202 V N 4.330 124.415 119.914 0.284 0.000 2.353 202 V HA 0.276 4.381 4.120 -0.025 0.000 0.264 202 V C 0.430 176.644 176.094 0.200 0.000 1.049 202 V CA -0.172 62.241 62.300 0.187 0.000 0.896 202 V CB 0.630 32.548 31.823 0.159 0.000 1.025 202 V HN 0.696 nan 8.190 nan 0.000 0.475 203 T N 1.646 116.201 114.554 0.003 0.000 2.932 203 T HA 0.539 4.873 4.350 -0.025 0.000 0.289 203 T C -0.162 174.558 174.700 0.032 0.000 1.039 203 T CA -0.984 61.115 62.100 -0.001 0.000 1.024 203 T CB 1.627 70.400 68.868 -0.158 0.000 1.090 203 T HN 0.681 nan 8.240 nan 0.000 0.496 204 N N 0.960 119.689 118.700 0.048 0.000 2.444 204 N HA 0.219 4.944 4.740 -0.025 0.000 0.255 204 N C 1.080 176.620 175.510 0.051 0.000 1.255 204 N CA -0.807 52.263 53.050 0.033 0.000 0.933 204 N CB 0.622 39.123 38.487 0.023 0.000 1.143 204 N HN 0.658 nan 8.380 nan 0.000 0.453 205 R N 0.376 120.869 120.500 -0.011 0.000 2.091 205 R HA -0.191 4.134 4.340 -0.025 0.000 0.238 205 R C 1.972 178.261 176.300 -0.017 0.000 1.136 205 R CA 1.762 57.830 56.100 -0.053 0.000 0.959 205 R CB -0.759 29.461 30.300 -0.134 0.000 0.856 205 R HN 0.778 nan 8.270 nan 0.000 0.437 206 A N 0.452 123.278 122.820 0.010 0.000 1.877 206 A HA -0.228 4.077 4.320 -0.025 0.000 0.216 206 A C 2.025 179.654 177.584 0.075 0.000 1.186 206 A CA 1.327 53.375 52.037 0.018 0.000 0.620 206 A CB -0.770 18.234 19.000 0.006 0.000 0.822 206 A HN 0.474 nan 8.150 nan 0.000 0.443 207 Y N 0.602 120.929 120.300 0.045 0.000 2.181 207 Y HA -0.050 4.484 4.550 -0.025 0.000 0.288 207 Y C 2.612 178.579 175.900 0.111 0.000 1.146 207 Y CA 1.168 59.335 58.100 0.112 0.000 1.164 207 Y CB -0.476 38.093 38.460 0.183 0.000 0.982 207 Y HN 0.312 nan 8.280 nan 0.000 0.515 208 A N 0.473 123.419 122.820 0.210 0.000 1.877 208 A HA -0.182 4.123 4.320 -0.025 0.000 0.216 208 A C 2.255 179.881 177.584 0.070 0.000 1.186 208 A CA 2.137 54.261 52.037 0.146 0.000 0.620 208 A CB -1.142 17.922 19.000 0.108 0.000 0.822 208 A HN 0.557 nan 8.150 nan 0.000 0.443 209 I N -0.319 120.273 120.570 0.037 0.000 2.202 209 I HA -0.246 3.909 4.170 -0.025 0.000 0.242 209 I C 2.961 179.098 176.117 0.032 0.000 1.091 209 I CA 1.076 62.405 61.300 0.048 0.000 1.368 209 I CB -0.333 37.671 38.000 0.007 0.000 1.058 209 I HN 0.348 nan 8.210 nan 0.000 0.410 210 A N 0.751 123.550 122.820 -0.034 0.000 1.873 210 A HA -0.214 4.091 4.320 -0.025 0.000 0.215 210 A C 2.515 180.040 177.584 -0.098 0.000 1.186 210 A CA 2.201 54.202 52.037 -0.060 0.000 0.616 210 A CB -0.966 17.992 19.000 -0.068 0.000 0.823 210 A HN 0.504 nan 8.150 nan 0.000 0.442 211 S N -0.575 114.973 115.700 -0.253 0.000 2.402 211 S HA -0.105 4.350 4.470 -0.025 0.000 0.229 211 S C 2.012 176.595 174.600 -0.028 0.000 1.021 211 S CA 1.547 59.599 58.200 -0.248 0.000 0.974 211 S CB -0.605 62.236 63.200 -0.598 0.000 0.800 211 S HN 0.401 nan 8.310 nan 0.000 0.484 212 S N 1.863 117.616 115.700 0.089 0.000 2.368 212 S HA 0.116 4.571 4.470 -0.025 0.000 0.225 212 S C 1.763 176.469 174.600 0.176 0.000 1.030 212 S CA 1.397 59.725 58.200 0.214 0.000 0.999 212 S CB -0.462 62.998 63.200 0.434 0.000 0.844 212 S HN 0.531 nan 8.310 nan 0.000 0.459 213 I N 0.506 121.186 120.570 0.183 0.000 2.286 213 I HA -0.104 4.051 4.170 -0.025 0.000 0.245 213 I C 1.905 178.045 176.117 0.038 0.000 1.104 213 I CA 1.109 62.508 61.300 0.166 0.000 1.397 213 I CB -0.202 37.847 38.000 0.082 0.000 1.072 213 I HN 0.243 nan 8.210 nan 0.000 0.417 214 I N -0.353 120.212 120.570 -0.008 0.000 2.339 214 I HA -0.179 3.976 4.170 -0.025 0.000 0.245 214 I C 2.518 178.587 176.117 -0.080 0.000 1.096 214 I CA 0.964 62.239 61.300 -0.042 0.000 1.408 214 I CB -0.113 37.868 38.000 -0.032 0.000 1.092 214 I HN 0.025 nan 8.210 nan 0.000 0.423 215 S N -0.191 115.454 115.700 -0.092 0.000 2.402 215 S HA -0.082 4.373 4.470 -0.025 0.000 0.229 215 S C 1.434 175.917 174.600 -0.195 0.000 1.021 215 S CA 1.445 59.564 58.200 -0.134 0.000 0.974 215 S CB 0.005 63.141 63.200 -0.107 0.000 0.800 215 S HN 0.463 nan 8.310 nan 0.000 0.484 216 F N -1.060 118.609 119.950 -0.470 0.000 2.212 216 F HA 0.290 4.802 4.527 -0.025 0.000 0.262 216 F C 1.340 176.862 175.800 -0.464 0.000 0.906 216 F CA -0.264 57.320 58.000 -0.693 0.000 1.127 216 F CB -0.268 37.764 39.000 -1.614 0.000 1.178 216 F HN -0.022 nan 8.300 nan 0.000 0.779 217 Y N 1.309 121.451 120.300 -0.263 0.000 2.200 217 Y HA -0.129 4.406 4.550 -0.025 0.000 0.290 217 Y C 2.328 178.070 175.900 -0.263 0.000 1.137 217 Y CA 2.125 60.069 58.100 -0.261 0.000 1.163 217 Y CB -0.678 37.752 38.460 -0.050 0.000 0.988 217 Y HN 0.096 nan 8.280 nan 0.000 0.518 218 I N -0.081 120.454 120.570 -0.059 0.000 2.163 218 I HA -0.204 3.951 4.170 -0.025 0.000 0.240 218 I C -0.571 175.451 176.117 -0.159 0.000 1.081 218 I CA 0.998 62.241 61.300 -0.094 0.000 1.353 218 I CB -1.558 36.396 38.000 -0.076 0.000 1.054 218 I HN 0.118 nan 8.210 nan 0.000 0.407 219 P HA -0.179 nan 4.420 nan 0.000 0.216 219 P C 1.870 179.006 177.300 -0.274 0.000 1.150 219 P CA 1.217 64.177 63.100 -0.234 0.000 0.837 219 P CB 0.010 31.552 31.700 -0.263 0.000 0.786 220 L N -0.922 120.055 121.223 -0.410 0.000 2.012 220 L HA -0.162 4.163 4.340 -0.025 0.000 0.210 220 L C 2.288 179.042 176.870 -0.192 0.000 1.073 220 L CA 1.776 56.377 54.840 -0.398 0.000 0.748 220 L CB -1.216 40.425 42.059 -0.696 0.000 0.891 220 L HN -0.145 nan 8.230 nan 0.000 0.431 221 L N -1.100 120.038 121.223 -0.140 0.000 2.083 221 L HA -0.251 4.074 4.340 -0.025 0.000 0.209 221 L C 2.450 179.301 176.870 -0.033 0.000 1.083 221 L CA 1.441 56.241 54.840 -0.065 0.000 0.752 221 L CB -0.541 41.478 42.059 -0.066 0.000 0.899 221 L HN 0.292 nan 8.230 nan 0.000 0.433 222 I N -0.768 119.761 120.570 -0.068 0.000 2.142 222 I HA -0.353 3.802 4.170 -0.025 0.000 0.240 222 I C 2.691 178.819 176.117 0.018 0.000 1.078 222 I CA 1.511 62.798 61.300 -0.021 0.000 1.343 222 I CB -0.274 37.683 38.000 -0.072 0.000 1.046 222 I HN 0.323 nan 8.210 nan 0.000 0.405 223 M N 0.960 120.524 119.600 -0.059 0.000 2.080 223 M HA -0.249 4.216 4.480 -0.025 0.000 0.260 223 M C 2.411 178.693 176.300 -0.031 0.000 1.068 223 M CA 2.128 57.388 55.300 -0.066 0.000 1.109 223 M CB -0.147 32.382 32.600 -0.118 0.000 1.342 223 M HN 0.137 nan 8.290 nan 0.000 0.405 224 I N -0.249 120.311 120.570 -0.017 0.000 2.127 224 I HA -0.331 3.824 4.170 -0.025 0.000 0.241 224 I C 2.337 178.469 176.117 0.024 0.000 1.075 224 I CA 1.582 62.883 61.300 0.001 0.000 1.334 224 I CB -0.611 37.393 38.000 0.007 0.000 1.040 224 I HN 0.320 nan 8.210 nan 0.000 0.405 225 F N 1.251 121.151 119.950 -0.083 0.000 2.120 225 F HA -0.246 4.265 4.527 -0.027 0.000 0.300 225 F C 2.267 178.002 175.800 -0.109 0.000 1.095 225 F CA 1.819 59.766 58.000 -0.089 0.000 1.249 225 F CB -0.385 38.556 39.000 -0.098 0.000 0.995 225 F HN -0.211 nan 8.300 nan 0.000 0.480 226 V N 0.399 120.214 119.914 -0.165 0.000 2.346 226 V HA -0.173 3.932 4.120 -0.025 0.000 0.244 226 V C 2.761 178.730 176.094 -0.209 0.000 1.037 226 V CA 1.515 63.630 62.300 -0.308 0.000 1.029 226 V CB -1.418 30.322 31.823 -0.139 0.000 0.663 226 V HN 0.476 nan 8.190 nan 0.000 0.454 227 A N -0.279 122.480 122.820 -0.102 0.000 2.024 227 A HA -0.167 4.138 4.320 -0.025 0.000 0.220 227 A C 2.211 179.774 177.584 -0.036 0.000 1.164 227 A CA 1.706 53.717 52.037 -0.043 0.000 0.643 227 A CB -0.486 18.499 19.000 -0.026 0.000 0.806 227 A HN 0.511 nan 8.150 nan 0.000 0.451 228 L N -1.065 120.096 121.223 -0.103 0.000 2.095 228 L HA -0.114 4.211 4.340 -0.025 0.000 0.204 228 L C 2.701 179.547 176.870 -0.040 0.000 1.080 228 L CA 0.780 55.575 54.840 -0.076 0.000 0.759 228 L CB -0.475 41.515 42.059 -0.115 0.000 0.914 228 L HN 0.328 nan 8.230 nan 0.000 0.439 229 R N -0.137 120.253 120.500 -0.182 0.000 2.120 229 R HA -0.075 4.250 4.340 -0.025 0.000 0.234 229 R C 2.145 178.501 176.300 0.094 0.000 1.123 229 R CA 0.911 56.955 56.100 -0.094 0.000 0.975 229 R CB -1.140 28.992 30.300 -0.280 0.000 0.866 229 R HN 0.245 nan 8.270 nan 0.000 0.446 230 V N 0.861 120.833 119.914 0.096 0.000 2.295 230 V HA -0.274 3.831 4.120 -0.025 0.000 0.246 230 V C 2.183 178.311 176.094 0.057 0.000 1.049 230 V CA 1.754 64.126 62.300 0.119 0.000 1.024 230 V CB -0.759 31.119 31.823 0.092 0.000 0.648 230 V HN 0.182 nan 8.190 nan 0.000 0.447 231 Y N 1.485 121.755 120.300 -0.051 0.000 2.097 231 Y HA -0.325 4.210 4.550 -0.026 0.000 0.282 231 Y C 2.844 178.712 175.900 -0.053 0.000 1.152 231 Y CA 2.552 60.613 58.100 -0.066 0.000 1.136 231 Y CB -0.333 38.095 38.460 -0.053 0.000 0.975 231 Y HN 0.120 nan 8.280 nan 0.000 0.498 232 R N 0.321 120.871 120.500 0.082 0.000 2.083 232 R HA -0.195 4.130 4.340 -0.025 0.000 0.237 232 R C 2.038 178.298 176.300 -0.066 0.000 1.137 232 R CA 2.084 58.186 56.100 0.003 0.000 0.951 232 R CB -0.394 29.945 30.300 0.065 0.000 0.851 232 R HN 0.375 nan 8.270 nan 0.000 0.434 233 E N 0.073 120.253 120.200 -0.034 0.000 2.208 233 E HA -0.114 4.220 4.350 -0.025 0.000 0.193 233 E C 1.834 178.385 176.600 -0.083 0.000 0.988 233 E CA 1.050 57.420 56.400 -0.049 0.000 0.828 233 E CB -0.013 29.659 29.700 -0.047 0.000 0.763 233 E HN 0.531 nan 8.360 nan 0.000 0.478 234 A N 1.189 123.921 122.820 -0.146 0.000 1.969 234 A HA -0.141 4.164 4.320 -0.025 0.000 0.218 234 A C 2.080 179.584 177.584 -0.134 0.000 1.169 234 A CA 1.217 53.125 52.037 -0.214 0.000 0.635 234 A CB -0.188 18.531 19.000 -0.467 0.000 0.810 234 A HN 0.035 nan 8.150 nan 0.000 0.445 235 K N -0.181 120.084 120.400 -0.225 0.000 2.228 235 K HA -0.011 4.294 4.320 -0.025 0.000 0.202 235 K C 0.713 177.273 176.600 -0.067 0.000 1.051 235 K CA 0.722 56.906 56.287 -0.172 0.000 0.960 235 K CB 0.032 32.347 32.500 -0.309 0.000 0.743 235 K HN 0.521 nan 8.250 nan 0.000 0.458 236 E N 0.966 121.132 120.200 -0.058 0.000 2.301 236 E HA -0.006 4.329 4.350 -0.025 0.000 0.195 236 E C -0.402 176.190 176.600 -0.013 0.000 1.171 236 E CA 0.163 56.546 56.400 -0.029 0.000 1.142 236 E CB 0.324 30.007 29.700 -0.028 0.000 1.218 236 E HN 0.292 nan 8.360 nan 0.000 0.448 279 R N 1.569 122.040 120.500 -0.049 0.000 2.096 279 R HA -0.010 4.314 4.340 -0.025 0.000 0.235 279 R C 1.804 178.063 176.300 -0.068 0.000 1.127 279 R CA 2.076 58.138 56.100 -0.064 0.000 0.968 279 R CB -0.604 29.666 30.300 -0.050 0.000 0.861 279 R HN 0.371 nan 8.270 nan 0.000 0.440 280 V N 1.409 121.295 119.914 -0.047 0.000 2.332 280 V HA -0.290 3.814 4.120 -0.025 0.000 0.248 280 V C 2.499 178.566 176.094 -0.044 0.000 1.055 280 V CA 1.716 63.993 62.300 -0.039 0.000 1.038 280 V CB -0.364 31.444 31.823 -0.026 0.000 0.651 280 V HN 0.372 nan 8.190 nan 0.000 0.450 281 M N -1.072 118.500 119.600 -0.047 0.000 2.175 281 M HA -0.073 4.392 4.480 -0.025 0.000 0.264 281 M C 2.169 178.430 176.300 -0.065 0.000 1.063 281 M CA 1.623 56.896 55.300 -0.045 0.000 1.119 281 M CB -1.214 31.363 32.600 -0.037 0.000 1.377 281 M HN 0.350 nan 8.290 nan 0.000 0.415 282 L N 0.040 121.196 121.223 -0.112 0.000 2.217 282 L HA -0.058 4.267 4.340 -0.025 0.000 0.211 282 L C 2.271 178.967 176.870 -0.291 0.000 1.107 282 L CA 1.144 55.854 54.840 -0.217 0.000 0.783 282 L CB -0.309 41.585 42.059 -0.276 0.000 0.919 282 L HN 0.136 nan 8.230 nan 0.000 0.442 283 M N -1.123 118.377 119.600 -0.167 0.000 2.123 283 M HA -0.135 4.330 4.480 -0.025 0.000 0.263 283 M C 2.401 178.697 176.300 -0.007 0.000 1.069 283 M CA 1.345 56.590 55.300 -0.091 0.000 1.133 283 M CB -1.018 31.550 32.600 -0.053 0.000 1.356 283 M HN 0.241 nan 8.290 nan 0.000 0.415 284 R N 0.345 120.840 120.500 -0.008 0.000 2.105 284 R HA -0.172 4.153 4.340 -0.025 0.000 0.239 284 R C 1.929 178.258 176.300 0.048 0.000 1.135 284 R CA 1.594 57.707 56.100 0.020 0.000 0.967 284 R CB -0.018 30.285 30.300 0.005 0.000 0.861 284 R HN 0.458 nan 8.270 nan 0.000 0.442 285 E N -1.206 119.024 120.200 0.050 0.000 2.072 285 E HA -0.167 4.168 4.350 -0.025 0.000 0.191 285 E C 1.851 178.564 176.600 0.189 0.000 0.985 285 E CA 1.031 57.489 56.400 0.097 0.000 0.801 285 E CB -0.037 29.717 29.700 0.090 0.000 0.750 285 E HN 0.586 nan 8.360 nan 0.000 0.452 286 H N -0.106 118.964 119.070 0.001 0.000 2.462 286 H HA -0.023 4.517 4.556 -0.026 0.000 0.292 286 H C 2.122 177.467 175.328 0.029 0.000 1.049 286 H CA 0.568 56.621 56.048 0.007 0.000 1.334 286 H CB 0.290 30.047 29.762 -0.007 0.000 1.404 286 H HN -0.010 nan 8.280 nan 0.000 0.544 287 K N 1.077 121.570 120.400 0.154 0.000 2.025 287 K HA -0.106 4.199 4.320 -0.025 0.000 0.207 287 K C 2.437 179.100 176.600 0.105 0.000 1.049 287 K CA 0.956 57.309 56.287 0.110 0.000 0.933 287 K CB -0.055 32.498 32.500 0.088 0.000 0.714 287 K HN 0.163 nan 8.250 nan 0.000 0.438 288 A N 1.568 124.449 122.820 0.102 0.000 1.908 288 A HA -0.169 4.135 4.320 -0.025 0.000 0.218 288 A C 2.139 179.780 177.584 0.095 0.000 1.181 288 A CA 1.277 53.376 52.037 0.103 0.000 0.627 288 A CB -0.626 18.427 19.000 0.088 0.000 0.818 288 A HN 0.316 nan 8.150 nan 0.000 0.445 289 L N -0.889 120.378 121.223 0.073 0.000 2.017 289 L HA -0.213 4.112 4.340 -0.025 0.000 0.208 289 L C 2.713 179.618 176.870 0.057 0.000 1.073 289 L CA 2.035 56.901 54.840 0.043 0.000 0.745 289 L CB -0.450 41.591 42.059 -0.031 0.000 0.894 289 L HN 0.466 nan 8.230 nan 0.000 0.432 290 K N -0.578 119.862 120.400 0.066 0.000 2.103 290 K HA -0.179 4.125 4.320 -0.025 0.000 0.207 290 K C 1.948 178.601 176.600 0.088 0.000 1.048 290 K CA 1.890 58.224 56.287 0.078 0.000 0.930 290 K CB -0.011 32.539 32.500 0.084 0.000 0.716 290 K HN 0.289 nan 8.250 nan 0.000 0.444 291 T N 1.941 116.557 114.554 0.104 0.000 2.684 291 T HA -0.153 4.182 4.350 -0.025 0.000 0.267 291 T C 1.802 176.582 174.700 0.134 0.000 1.036 291 T CA 1.327 63.504 62.100 0.128 0.000 1.148 291 T CB -0.148 68.820 68.868 0.167 0.000 0.863 291 T HN 0.169 nan 8.240 nan 0.000 0.436 292 L N 0.593 121.892 121.223 0.127 0.000 2.046 292 L HA 0.002 4.327 4.340 -0.025 0.000 0.208 292 L C 3.047 179.970 176.870 0.087 0.000 1.077 292 L CA 1.301 56.212 54.840 0.120 0.000 0.747 292 L CB -1.019 41.102 42.059 0.104 0.000 0.896 292 L HN 0.361 nan 8.230 nan 0.000 0.432 293 G N 0.406 109.251 108.800 0.074 0.000 2.440 293 G HA2 -0.228 3.716 3.960 -0.025 0.000 0.218 293 G HA3 -0.228 3.716 3.960 -0.025 0.000 0.218 293 G C 1.581 176.518 174.900 0.063 0.000 1.154 293 G CA 0.755 45.892 45.100 0.061 0.000 0.767 293 G HN 0.293 nan 8.290 nan 0.000 0.552 294 I N 0.784 121.396 120.570 0.069 0.000 2.252 294 I HA -0.125 4.029 4.170 -0.025 0.000 0.245 294 I C 2.553 178.711 176.117 0.067 0.000 1.102 294 I CA 0.392 61.729 61.300 0.062 0.000 1.385 294 I CB -0.180 37.853 38.000 0.055 0.000 1.064 294 I HN 0.051 nan 8.210 nan 0.000 0.414 295 I N 0.575 121.188 120.570 0.072 0.000 2.145 295 I HA -0.346 3.809 4.170 -0.025 0.000 0.244 295 I C 2.585 178.775 176.117 0.121 0.000 1.075 295 I CA 2.167 63.515 61.300 0.080 0.000 1.332 295 I CB -0.949 37.110 38.000 0.099 0.000 1.033 295 I HN 0.309 nan 8.210 nan 0.000 0.410 296 M N -0.154 119.502 119.600 0.093 0.000 2.175 296 M HA -0.088 4.377 4.480 -0.025 0.000 0.264 296 M C 2.250 178.639 176.300 0.149 0.000 1.063 296 M CA 1.813 57.169 55.300 0.092 0.000 1.119 296 M CB -0.697 31.925 32.600 0.037 0.000 1.377 296 M HN 0.308 nan 8.290 nan 0.000 0.415 297 G N -0.532 108.336 108.800 0.114 0.000 2.396 297 G HA2 -0.090 3.855 3.960 -0.025 0.000 0.214 297 G HA3 -0.090 3.855 3.960 -0.025 0.000 0.214 297 G C 1.468 176.443 174.900 0.126 0.000 1.166 297 G CA 0.370 45.533 45.100 0.105 0.000 0.793 297 G HN 0.275 nan 8.290 nan 0.000 0.533 298 V N 0.452 120.439 119.914 0.122 0.000 2.343 298 V HA -0.136 3.969 4.120 -0.025 0.000 0.247 298 V C 2.314 178.501 176.094 0.156 0.000 1.051 298 V CA 1.779 64.142 62.300 0.104 0.000 1.036 298 V CB -0.586 31.280 31.823 0.072 0.000 0.654 298 V HN 0.383 nan 8.190 nan 0.000 0.451 299 F N 1.372 121.386 119.950 0.106 0.000 2.134 299 F HA -0.215 4.299 4.527 -0.022 0.000 0.299 299 F C 2.434 178.401 175.800 0.279 0.000 1.097 299 F CA 2.267 60.391 58.000 0.207 0.000 1.264 299 F CB -0.486 38.630 39.000 0.193 0.000 1.001 299 F HN 0.125 nan 8.300 nan 0.000 0.479 300 T N 1.336 116.135 114.554 0.408 0.000 2.746 300 T HA -0.157 4.178 4.350 -0.025 0.000 0.267 300 T C 2.118 176.932 174.700 0.190 0.000 1.039 300 T CA 1.675 63.977 62.100 0.337 0.000 1.142 300 T CB -0.498 68.517 68.868 0.246 0.000 0.866 300 T HN 0.244 nan 8.240 nan 0.000 0.444 301 L N 0.311 121.595 121.223 0.100 0.000 2.141 301 L HA -0.049 4.276 4.340 -0.025 0.000 0.209 301 L C 2.577 179.405 176.870 -0.069 0.000 1.094 301 L CA 0.687 55.539 54.840 0.020 0.000 0.763 301 L CB -0.526 41.542 42.059 0.015 0.000 0.908 301 L HN 0.378 nan 8.230 nan 0.000 0.437 302 C N -1.917 117.306 119.300 -0.127 0.000 2.468 302 C HA -0.079 4.366 4.460 -0.025 0.000 0.277 302 C C 2.132 176.811 174.990 -0.518 0.000 1.400 302 C CA 0.164 58.978 59.018 -0.340 0.000 1.770 302 C CB -0.963 26.512 27.740 -0.442 0.000 1.905 302 C HN 0.671 nan 8.230 nan 0.000 0.519 303 W N -1.352 119.789 121.300 -0.265 0.000 2.904 303 W HA 0.270 4.915 4.660 -0.024 0.000 0.265 303 W C 2.040 178.426 176.519 -0.222 0.000 1.138 303 W CA -0.435 56.727 57.345 -0.305 0.000 1.455 303 W CB -0.315 28.907 29.460 -0.397 0.000 0.924 303 W HN -0.007 nan 8.180 nan 0.000 0.619 304 L N 2.143 123.460 121.223 0.157 0.000 2.012 304 L HA -0.073 4.252 4.340 -0.025 0.000 0.210 304 L C -0.786 176.070 176.870 -0.023 0.000 1.073 304 L CA 2.344 57.281 54.840 0.162 0.000 0.748 304 L CB -1.817 40.394 42.059 0.253 0.000 0.891 304 L HN -0.259 nan 8.230 nan 0.000 0.431 305 P HA -0.268 nan 4.420 nan 0.000 0.215 305 P C 1.791 178.831 177.300 -0.433 0.000 1.163 305 P CA 1.812 64.557 63.100 -0.592 0.000 0.894 305 P CB -0.335 30.577 31.700 -1.314 0.000 0.791 306 F N -0.813 118.863 119.950 -0.455 0.000 2.091 306 F HA -0.220 4.291 4.527 -0.025 0.000 0.299 306 F C 1.950 177.573 175.800 -0.295 0.000 1.103 306 F CA 1.618 59.422 58.000 -0.328 0.000 1.228 306 F CB -0.854 37.859 39.000 -0.479 0.000 0.984 306 F HN -0.222 nan 8.300 nan 0.000 0.477 307 F N 0.116 119.975 119.950 -0.152 0.000 2.325 307 F HA -0.077 4.436 4.527 -0.024 0.000 0.299 307 F C 2.130 177.937 175.800 0.013 0.000 1.090 307 F CA 0.852 58.706 58.000 -0.244 0.000 1.392 307 F CB -0.734 37.853 39.000 -0.687 0.000 1.053 307 F HN -0.026 nan 8.300 nan 0.000 0.521 308 L N -0.845 120.491 121.223 0.188 0.000 1.994 308 L HA -0.207 4.118 4.340 -0.025 0.000 0.208 308 L C 2.380 179.313 176.870 0.105 0.000 1.071 308 L CA 0.947 55.904 54.840 0.195 0.000 0.745 308 L CB -0.807 41.319 42.059 0.111 0.000 0.892 308 L HN -0.071 nan 8.230 nan 0.000 0.431 309 V N -0.010 119.927 119.914 0.038 0.000 2.407 309 V HA -0.272 3.833 4.120 -0.025 0.000 0.248 309 V C 2.208 178.306 176.094 0.006 0.000 1.055 309 V CA 1.872 64.213 62.300 0.069 0.000 1.049 309 V CB -0.761 31.203 31.823 0.235 0.000 0.662 309 V HN 0.480 nan 8.190 nan 0.000 0.455 310 N N 0.175 118.832 118.700 -0.073 0.000 2.104 310 N HA -0.154 4.571 4.740 -0.025 0.000 0.190 310 N C 1.562 177.082 175.510 0.016 0.000 1.024 310 N CA 1.529 54.529 53.050 -0.084 0.000 0.853 310 N CB -0.130 38.192 38.487 -0.275 0.000 1.008 310 N HN 0.318 nan 8.380 nan 0.000 0.424 311 I N -0.149 120.493 120.570 0.119 0.000 2.141 311 I HA -0.166 3.989 4.170 -0.025 0.000 0.236 311 I C 2.178 178.411 176.117 0.194 0.000 1.071 311 I CA 0.686 62.090 61.300 0.173 0.000 1.345 311 I CB -1.333 36.803 38.000 0.225 0.000 1.066 311 I HN -0.053 nan 8.210 nan 0.000 0.406 312 V N 2.109 122.122 119.914 0.165 0.000 2.311 312 V HA -0.350 3.755 4.120 -0.025 0.000 0.256 312 V C 2.276 178.431 176.094 0.101 0.000 1.077 312 V CA 2.152 64.541 62.300 0.148 0.000 1.067 312 V CB -1.010 30.854 31.823 0.068 0.000 0.659 312 V HN 0.460 nan 8.190 nan 0.000 0.451 313 N N -0.224 118.461 118.700 -0.024 0.000 2.272 313 N HA -0.119 4.606 4.740 -0.025 0.000 0.185 313 N C 1.662 177.112 175.510 -0.101 0.000 1.014 313 N CA 1.325 54.301 53.050 -0.124 0.000 0.870 313 N CB -0.381 37.912 38.487 -0.324 0.000 0.975 313 N HN 0.431 nan 8.380 nan 0.000 0.433 314 V N 0.307 120.168 119.914 -0.089 0.000 2.407 314 V HA -0.170 3.935 4.120 -0.025 0.000 0.248 314 V C 1.696 177.611 176.094 -0.298 0.000 1.055 314 V CA 1.383 63.549 62.300 -0.224 0.000 1.049 314 V CB -0.538 31.087 31.823 -0.330 0.000 0.662 314 V HN 0.124 nan 8.190 nan 0.000 0.455 315 F N -0.244 119.678 119.950 -0.047 0.000 2.262 315 F HA 0.201 4.712 4.527 -0.026 0.000 0.292 315 F C 1.134 176.908 175.800 -0.043 0.000 1.081 315 F CA 0.920 58.896 58.000 -0.039 0.000 1.355 315 F CB 0.118 39.098 39.000 -0.034 0.000 1.069 315 F HN 0.307 nan 8.300 nan 0.000 0.506 316 N N -0.759 118.016 118.700 0.126 0.000 2.655 316 N HA 0.203 4.927 4.740 -0.025 0.000 0.277 316 N C 0.141 175.649 175.510 -0.003 0.000 1.177 316 N CA -0.344 52.734 53.050 0.047 0.000 0.882 316 N CB 0.769 39.289 38.487 0.056 0.000 1.481 316 N HN -0.179 nan 8.380 nan 0.000 0.547 317 R N 1.207 121.683 120.500 -0.039 0.000 2.091 317 R HA -0.052 4.273 4.340 -0.025 0.000 0.238 317 R C 0.542 176.806 176.300 -0.060 0.000 1.136 317 R CA 1.756 57.809 56.100 -0.078 0.000 0.959 317 R CB 0.011 30.259 30.300 -0.087 0.000 0.856 317 R HN 0.565 nan 8.270 nan 0.000 0.437 318 D N 0.159 120.540 120.400 -0.032 0.000 2.178 318 D HA -0.143 4.482 4.640 -0.025 0.000 0.201 318 D C 1.578 177.869 176.300 -0.015 0.000 0.980 318 D CA 0.783 54.771 54.000 -0.019 0.000 0.842 318 D CB -0.137 40.660 40.800 -0.006 0.000 0.948 318 D HN 0.066 nan 8.370 nan 0.000 0.472 319 L N -0.134 121.082 121.223 -0.012 0.000 2.353 319 L HA -0.056 4.269 4.340 -0.025 0.000 0.220 319 L C 0.154 177.019 176.870 -0.009 0.000 1.133 319 L CA 0.860 55.697 54.840 -0.004 0.000 0.798 319 L CB 0.373 42.434 42.059 0.003 0.000 0.922 319 L HN -0.209 nan 8.230 nan 0.000 0.445 320 V N -0.074 119.821 119.914 -0.032 0.000 2.569 320 V HA 0.347 4.452 4.120 -0.025 0.000 0.301 320 V C -2.252 173.779 176.094 -0.106 0.000 1.044 320 V CA -1.553 60.715 62.300 -0.053 0.000 0.874 320 V CB 1.641 33.453 31.823 -0.020 0.000 1.002 320 V HN -0.042 nan 8.190 nan 0.000 0.424 321 P HA 0.092 nan 4.420 nan 0.000 0.266 321 P C 0.549 177.686 177.300 -0.272 0.000 1.195 321 P CA 0.182 63.179 63.100 -0.172 0.000 0.768 321 P CB 0.808 32.398 31.700 -0.184 0.000 0.838 322 D N 3.170 123.511 120.400 -0.098 0.000 2.092 322 D HA -0.194 4.431 4.640 -0.025 0.000 0.193 322 D C 1.576 177.870 176.300 -0.011 0.000 0.994 322 D CA 1.354 55.343 54.000 -0.018 0.000 0.828 322 D CB -0.345 40.498 40.800 0.072 0.000 0.963 322 D HN 0.573 nan 8.370 nan 0.000 0.450 323 W N 0.626 121.962 121.300 0.061 0.000 2.308 323 W HA -0.251 4.394 4.660 -0.025 0.000 0.301 323 W C 1.605 178.122 176.519 -0.003 0.000 1.220 323 W CA 0.133 57.502 57.345 0.041 0.000 1.240 323 W CB -1.362 28.101 29.460 0.005 0.000 1.142 323 W HN 0.122 nan 8.180 nan 0.000 0.521 324 L N 0.714 121.271 121.223 -1.110 0.000 2.046 324 L HA -0.112 4.213 4.340 -0.025 0.000 0.208 324 L C 2.666 179.156 176.870 -0.633 0.000 1.077 324 L CA 1.918 56.003 54.840 -1.258 0.000 0.747 324 L CB -1.668 39.532 42.059 -1.433 0.000 0.896 324 L HN -0.027 nan 8.230 nan 0.000 0.432 325 F N -0.605 119.119 119.950 -0.377 0.000 2.095 325 F HA -0.233 4.279 4.527 -0.025 0.000 0.298 325 F C 2.192 178.035 175.800 0.073 0.000 1.104 325 F CA 2.044 59.997 58.000 -0.079 0.000 1.232 325 F CB -0.513 38.451 39.000 -0.060 0.000 0.987 325 F HN -0.043 nan 8.300 nan 0.000 0.475 326 V N 0.367 120.313 119.914 0.053 0.000 2.358 326 V HA -0.226 3.879 4.120 -0.025 0.000 0.246 326 V C 2.757 178.938 176.094 0.146 0.000 1.047 326 V CA 1.510 63.864 62.300 0.089 0.000 1.035 326 V CB -1.824 30.165 31.823 0.275 0.000 0.658 326 V HN 0.450 nan 8.190 nan 0.000 0.452 327 A N 0.238 123.104 122.820 0.078 0.000 1.883 327 A HA -0.206 4.099 4.320 -0.025 0.000 0.217 327 A C 2.034 179.631 177.584 0.022 0.000 1.186 327 A CA 1.975 54.047 52.037 0.058 0.000 0.624 327 A CB -0.772 18.192 19.000 -0.061 0.000 0.822 327 A HN 0.436 nan 8.150 nan 0.000 0.444 328 F N 0.157 120.059 119.950 -0.080 0.000 2.216 328 F HA -0.142 4.370 4.527 -0.025 0.000 0.300 328 F C 2.150 177.724 175.800 -0.376 0.000 1.085 328 F CA 0.810 58.714 58.000 -0.160 0.000 1.326 328 F CB -1.239 37.714 39.000 -0.078 0.000 1.027 328 F HN 0.409 nan 8.300 nan 0.000 0.497 329 N N -1.165 117.356 118.700 -0.299 0.000 2.106 329 N HA -0.217 4.508 4.740 -0.025 0.000 0.188 329 N C 1.837 176.652 175.510 -1.157 0.000 1.029 329 N CA 1.087 53.569 53.050 -0.946 0.000 0.848 329 N CB -0.254 37.647 38.487 -0.977 0.000 1.007 329 N HN 0.189 nan 8.380 nan 0.000 0.423 330 W N 1.040 121.961 121.300 -0.633 0.000 2.342 330 W HA -0.123 4.522 4.660 -0.024 0.000 0.297 330 W C 2.105 178.397 176.519 -0.378 0.000 1.213 330 W CA 0.115 57.194 57.345 -0.444 0.000 1.251 330 W CB -0.567 28.800 29.460 -0.155 0.000 1.136 330 W HN 0.184 nan 8.180 nan 0.000 0.526 331 L N 0.925 122.056 121.223 -0.154 0.000 2.081 331 L HA -0.081 4.244 4.340 -0.025 0.000 0.212 331 L C 2.276 178.787 176.870 -0.598 0.000 1.080 331 L CA 2.506 57.206 54.840 -0.232 0.000 0.754 331 L CB -1.399 40.593 42.059 -0.111 0.000 0.893 331 L HN 0.021 nan 8.230 nan 0.000 0.433 332 G N -1.731 106.376 108.800 -1.155 0.000 2.414 332 G HA2 -0.299 3.646 3.960 -0.025 0.000 0.215 332 G HA3 -0.299 3.646 3.960 -0.025 0.000 0.215 332 G C 1.373 175.617 174.900 -1.093 0.000 1.188 332 G CA 0.805 44.512 45.100 -2.321 0.000 0.783 332 G HN 0.419 nan 8.290 nan 0.000 0.537 333 Y N 1.422 121.319 120.300 -0.670 0.000 2.241 333 Y HA -0.058 4.476 4.550 -0.025 0.000 0.286 333 Y C 3.071 178.905 175.900 -0.110 0.000 1.166 333 Y CA 0.172 58.129 58.100 -0.240 0.000 1.203 333 Y CB -1.057 37.258 38.460 -0.241 0.000 0.977 333 Y HN 0.284 nan 8.280 nan 0.000 0.529 334 A N -0.064 122.762 122.820 0.010 0.000 2.066 334 A HA -0.181 4.124 4.320 -0.025 0.000 0.218 334 A C 2.131 179.709 177.584 -0.010 0.000 1.157 334 A CA 1.295 53.352 52.037 0.034 0.000 0.670 334 A CB -0.934 18.077 19.000 0.017 0.000 0.804 334 A HN 0.506 nan 8.150 nan 0.000 0.453 335 N N 0.384 119.034 118.700 -0.083 0.000 2.272 335 N HA -0.136 4.589 4.740 -0.025 0.000 0.185 335 N C 1.507 177.065 175.510 0.080 0.000 1.014 335 N CA 1.690 54.727 53.050 -0.022 0.000 0.870 335 N CB -0.288 38.159 38.487 -0.067 0.000 0.975 335 N HN 0.272 nan 8.380 nan 0.000 0.433 336 S N -1.060 114.707 115.700 0.112 0.000 2.500 336 S HA 0.029 4.484 4.470 -0.025 0.000 0.239 336 S C 1.531 176.174 174.600 0.072 0.000 0.989 336 S CA 0.809 59.084 58.200 0.124 0.000 0.951 336 S CB -0.242 63.038 63.200 0.132 0.000 0.759 336 S HN 0.612 nan 8.310 nan 0.000 0.523 337 A N 0.238 123.083 122.820 0.043 0.000 2.169 337 A HA 0.319 4.624 4.320 -0.025 0.000 0.210 337 A C 1.848 179.419 177.584 -0.022 0.000 1.168 337 A CA 0.089 52.133 52.037 0.011 0.000 0.813 337 A CB -0.195 18.813 19.000 0.014 0.000 0.861 337 A HN 0.456 nan 8.150 nan 0.000 0.481 338 M N -0.309 119.277 119.600 -0.022 0.000 2.236 338 M HA -0.048 4.417 4.480 -0.025 0.000 0.266 338 M C 1.628 177.848 176.300 -0.134 0.000 1.070 338 M CA 0.874 56.141 55.300 -0.054 0.000 1.137 338 M CB -0.324 32.259 32.600 -0.028 0.000 1.378 338 M HN 0.302 nan 8.290 nan 0.000 0.426 339 N N 0.598 119.193 118.700 -0.175 0.000 2.084 339 N HA -0.090 4.635 4.740 -0.025 0.000 0.190 339 N C -0.926 174.181 175.510 -0.672 0.000 1.030 339 N CA 1.418 54.189 53.050 -0.464 0.000 0.849 339 N CB -1.788 36.474 38.487 -0.375 0.000 1.012 339 N HN 0.154 nan 8.380 nan 0.000 0.423 340 P HA -0.062 nan 4.420 nan 0.000 0.216 340 P C 1.338 178.574 177.300 -0.107 0.000 1.150 340 P CA 0.911 63.939 63.100 -0.120 0.000 0.837 340 P CB 0.059 31.697 31.700 -0.104 0.000 0.786 341 I N -1.351 119.141 120.570 -0.130 0.000 2.202 341 I HA -0.207 3.948 4.170 -0.025 0.000 0.242 341 I C 2.233 178.324 176.117 -0.043 0.000 1.091 341 I CA 1.352 62.614 61.300 -0.064 0.000 1.368 341 I CB -0.567 37.400 38.000 -0.054 0.000 1.058 341 I HN -0.146 nan 8.210 nan 0.000 0.410 342 I N -0.322 120.163 120.570 -0.141 0.000 2.335 342 I HA -0.307 3.848 4.170 -0.025 0.000 0.251 342 I C 2.121 178.224 176.117 -0.024 0.000 1.129 342 I CA 1.316 62.547 61.300 -0.114 0.000 1.402 342 I CB -0.403 37.484 38.000 -0.188 0.000 1.069 342 I HN 0.214 nan 8.210 nan 0.000 0.424 343 Y N -0.031 120.256 120.300 -0.022 0.000 2.497 343 Y HA -0.149 4.386 4.550 -0.024 0.000 0.292 343 Y C 2.524 178.457 175.900 0.055 0.000 1.137 343 Y CA -0.165 57.861 58.100 -0.125 0.000 1.285 343 Y CB -1.420 36.733 38.460 -0.511 0.000 0.991 343 Y HN 0.255 nan 8.280 nan 0.000 0.556 344 C N -0.287 119.188 119.300 0.292 0.000 2.460 344 C HA -0.105 4.340 4.460 -0.025 0.000 0.291 344 C C 2.463 177.565 174.990 0.187 0.000 1.493 344 C CA 0.346 59.529 59.018 0.274 0.000 1.748 344 C CB -1.527 26.350 27.740 0.228 0.000 1.656 344 C HN 0.461 nan 8.230 nan 0.000 0.576 345 R N 0.675 121.275 120.500 0.168 0.000 2.189 345 R HA -0.040 4.285 4.340 -0.025 0.000 0.218 345 R C 1.202 177.590 176.300 0.146 0.000 1.074 345 R CA 0.615 56.797 56.100 0.137 0.000 0.991 345 R CB -0.048 30.328 30.300 0.126 0.000 0.883 345 R HN 0.428 nan 8.270 nan 0.000 0.457 346 S N 0.762 116.578 115.700 0.193 0.000 2.452 346 S HA 0.201 4.655 4.470 -0.025 0.000 0.284 346 S C -1.916 172.768 174.600 0.141 0.000 1.171 346 S CA -1.925 56.388 58.200 0.190 0.000 1.064 346 S CB 1.368 64.761 63.200 0.321 0.000 0.967 346 S HN -0.158 nan 8.310 nan 0.000 0.484 347 P HA -0.137 nan 4.420 nan 0.000 0.215 347 P C 0.954 178.251 177.300 -0.005 0.000 1.157 347 P CA 1.248 64.372 63.100 0.040 0.000 0.874 347 P CB 0.083 31.796 31.700 0.022 0.000 0.790 348 D N -1.488 118.882 120.400 -0.049 0.000 2.104 348 D HA -0.157 4.468 4.640 -0.025 0.000 0.194 348 D C 1.920 178.058 176.300 -0.271 0.000 0.994 348 D CA 1.213 55.112 54.000 -0.167 0.000 0.830 348 D CB -0.642 40.015 40.800 -0.240 0.000 0.959 348 D HN 0.141 nan 8.370 nan 0.000 0.452 349 F N 1.159 120.956 119.950 -0.255 0.000 2.102 349 F HA -0.090 4.421 4.527 -0.026 0.000 0.298 349 F C 2.707 178.116 175.800 -0.651 0.000 1.105 349 F CA 0.951 58.614 58.000 -0.562 0.000 1.239 349 F CB -0.369 38.339 39.000 -0.487 0.000 0.991 349 F HN -0.198 nan 8.300 nan 0.000 0.474 350 R N 0.459 120.941 120.500 -0.029 0.000 2.096 350 R HA -0.219 4.106 4.340 -0.025 0.000 0.240 350 R C 2.206 178.551 176.300 0.075 0.000 1.139 350 R CA 1.885 58.058 56.100 0.121 0.000 0.952 350 R CB -0.220 30.165 30.300 0.140 0.000 0.854 350 R HN 0.110 nan 8.270 nan 0.000 0.436 351 K N -0.577 119.823 120.400 -0.000 0.000 2.032 351 K HA -0.130 4.175 4.320 -0.025 0.000 0.209 351 K C 1.933 178.525 176.600 -0.012 0.000 1.048 351 K CA 1.720 58.004 56.287 -0.005 0.000 0.927 351 K CB -0.142 32.337 32.500 -0.034 0.000 0.712 351 K HN 0.280 nan 8.250 nan 0.000 0.441 352 A N 0.002 122.762 122.820 -0.100 0.000 1.968 352 A HA -0.084 4.221 4.320 -0.025 0.000 0.217 352 A C 1.798 179.428 177.584 0.076 0.000 1.169 352 A CA 0.994 52.983 52.037 -0.080 0.000 0.638 352 A CB -0.516 18.361 19.000 -0.204 0.000 0.812 352 A HN 0.169 nan 8.150 nan 0.000 0.446 353 F N 0.419 120.428 119.950 0.097 0.000 2.102 353 F HA -0.072 4.440 4.527 -0.025 0.000 0.298 353 F C 2.211 178.051 175.800 0.066 0.000 1.105 353 F CA 1.406 59.465 58.000 0.099 0.000 1.239 353 F CB -0.834 38.240 39.000 0.124 0.000 0.991 353 F HN 0.141 nan 8.300 nan 0.000 0.474 354 K N -0.127 120.424 120.400 0.251 0.000 2.026 354 K HA -0.190 4.115 4.320 -0.025 0.000 0.208 354 K C 2.309 178.970 176.600 0.102 0.000 1.048 354 K CA 1.417 57.791 56.287 0.145 0.000 0.929 354 K CB -0.258 32.307 32.500 0.108 0.000 0.713 354 K HN 0.030 nan 8.250 nan 0.000 0.439 355 R N 1.023 121.573 120.500 0.083 0.000 2.091 355 R HA -0.148 4.177 4.340 -0.025 0.000 0.238 355 R C 2.186 178.526 176.300 0.067 0.000 1.136 355 R CA 1.415 57.548 56.100 0.057 0.000 0.959 355 R CB -0.295 30.024 30.300 0.031 0.000 0.856 355 R HN 0.168 nan 8.270 nan 0.000 0.437 356 L N 0.574 121.856 121.223 0.099 0.000 2.027 356 L HA -0.153 4.172 4.340 -0.025 0.000 0.206 356 L C 2.335 179.255 176.870 0.084 0.000 1.074 356 L CA 1.000 55.900 54.840 0.099 0.000 0.745 356 L CB -0.227 41.921 42.059 0.148 0.000 0.898 356 L HN 0.255 nan 8.230 nan 0.000 0.433 357 L N -0.216 121.064 121.223 0.095 0.000 2.549 357 L HA -0.024 4.301 4.340 -0.025 0.000 0.229 357 L C 1.311 178.209 176.870 0.048 0.000 1.158 357 L CA 0.184 55.063 54.840 0.065 0.000 0.842 357 L CB -0.775 41.322 42.059 0.064 0.000 0.952 357 L HN 0.387 nan 8.230 nan 0.000 0.452 358 A N 0.000 122.849 122.820 0.048 0.000 2.254 358 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 358 A CA 0.000 52.058 52.037 0.035 0.000 0.836 358 A CB 0.000 19.017 19.000 0.028 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486