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 1y1q_1_E DATA FIRST_RESID 5004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXXXESHAVK IVVEAARRLL 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 5004 S HA 0.000 nan 4.470 nan 0.000 0.327 5004 S C 0.000 174.573 174.600 -0.045 0.000 1.055 5004 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 5004 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 5005 D N 1.645 122.029 120.400 -0.026 0.000 2.369 5005 D HA 0.184 4.824 4.640 0.000 0.000 0.211 5005 D C 0.690 176.999 176.300 0.015 0.000 1.077 5005 D CA 0.796 54.794 54.000 -0.002 0.000 0.842 5005 D CB 0.923 41.725 40.800 0.003 0.000 0.947 5005 D HN 0.509 nan 8.370 nan 0.000 0.509 5006 V N -1.994 117.922 119.914 0.004 0.000 2.914 5006 V HA 0.386 4.506 4.120 0.000 0.000 0.314 5006 V C 0.772 176.890 176.094 0.040 0.000 1.084 5006 V CA -0.987 61.339 62.300 0.044 0.000 0.963 5006 V CB 1.774 33.613 31.823 0.027 0.000 1.025 5006 V HN -0.175 nan 8.190 nan 0.000 0.432 5007 F N 1.055 120.992 119.950 -0.021 0.000 2.325 5007 F HA 0.071 4.598 4.527 0.000 0.000 0.299 5007 F C 1.804 177.469 175.800 -0.224 0.000 1.090 5007 F CA 2.098 60.030 58.000 -0.114 0.000 1.392 5007 F CB 0.075 38.997 39.000 -0.131 0.000 1.053 5007 F HN 0.832 nan 8.300 nan 0.000 0.521 5008 H N -2.064 116.982 119.070 -0.039 0.000 2.481 5008 H HA 0.150 4.706 4.556 0.000 0.000 0.291 5008 H C 1.802 177.040 175.328 -0.151 0.000 1.009 5008 H CA 0.780 56.772 56.048 -0.093 0.000 1.282 5008 H CB -0.316 29.395 29.762 -0.086 0.000 1.457 5008 H HN 0.035 nan 8.280 nan 0.000 0.525 5009 L N -0.082 121.104 121.223 -0.062 0.000 2.141 5009 L HA 0.124 4.464 4.340 0.000 0.000 0.209 5009 L C 1.459 178.315 176.870 -0.023 0.000 1.094 5009 L CA 1.711 56.534 54.840 -0.027 0.000 0.763 5009 L CB -0.790 41.234 42.059 -0.057 0.000 0.908 5009 L HN 0.594 nan 8.230 nan 0.000 0.437 5010 G N -0.434 108.246 108.800 -0.200 0.000 2.212 5010 G HA2 -0.244 3.717 3.960 0.000 0.000 0.255 5010 G HA3 -0.244 3.717 3.960 0.000 0.000 0.255 5010 G C -0.069 174.800 174.900 -0.051 0.000 1.062 5010 G CA 0.222 45.155 45.100 -0.277 0.000 0.815 5010 G HN 0.247 nan 8.290 nan 0.000 0.497 5011 L N 0.201 121.401 121.223 -0.039 0.000 2.370 5011 L HA 0.823 5.163 4.340 0.000 0.000 0.266 5011 L C 0.785 177.644 176.870 -0.019 0.000 1.002 5011 L CA -0.587 54.247 54.840 -0.010 0.000 0.818 5011 L CB 2.373 44.438 42.059 0.011 0.000 1.325 5011 L HN 0.354 nan 8.230 nan 0.000 0.418 5012 T N -3.011 111.535 114.554 -0.013 0.000 2.952 5012 T HA 0.285 4.635 4.350 0.000 0.000 0.286 5012 T C 0.694 175.391 174.700 -0.005 0.000 1.024 5012 T CA -0.805 61.288 62.100 -0.012 0.000 1.029 5012 T CB 1.995 70.855 68.868 -0.014 0.000 1.094 5012 T HN 0.645 nan 8.240 nan 0.000 0.515 5013 K N 0.663 121.061 120.400 -0.002 0.000 2.152 5013 K HA -0.158 4.162 4.320 0.000 0.000 0.206 5013 K C 2.015 178.614 176.600 -0.003 0.000 1.048 5013 K CA 1.506 57.793 56.287 -0.000 0.000 0.933 5013 K CB -0.262 32.239 32.500 0.002 0.000 0.721 5013 K HN 0.709 nan 8.250 nan 0.000 0.447 5014 N N 0.153 118.850 118.700 -0.005 0.000 2.309 5014 N HA -0.127 4.613 4.740 0.000 0.000 0.182 5014 N C 0.870 176.375 175.510 -0.008 0.000 1.018 5014 N CA 0.718 53.764 53.050 -0.007 0.000 0.876 5014 N CB 0.129 38.611 38.487 -0.008 0.000 0.972 5014 N HN 0.215 nan 8.380 nan 0.000 0.434 5015 D N 0.752 121.146 120.400 -0.009 0.000 2.178 5015 D HA -0.125 4.515 4.640 0.000 0.000 0.201 5015 D C 1.709 178.006 176.300 -0.005 0.000 0.980 5015 D CA 0.677 54.670 54.000 -0.011 0.000 0.842 5015 D CB -0.023 40.771 40.800 -0.010 0.000 0.948 5015 D HN 0.240 nan 8.370 nan 0.000 0.472 5016 L N -0.053 121.169 121.223 -0.002 0.000 2.291 5016 L HA -0.072 4.268 4.340 0.000 0.000 0.214 5016 L C 1.013 177.881 176.870 -0.004 0.000 1.120 5016 L CA 0.615 55.454 54.840 -0.001 0.000 0.799 5016 L CB -0.567 41.489 42.059 -0.005 0.000 0.925 5016 L HN -0.034 nan 8.230 nan 0.000 0.446 5017 Q N 0.067 119.864 119.800 -0.005 0.000 2.481 5017 Q HA -0.229 4.111 4.340 0.000 0.000 0.272 5017 Q C 0.984 176.980 176.000 -0.007 0.000 1.157 5017 Q CA 1.049 56.849 55.803 -0.005 0.000 0.935 5017 Q CB -1.500 27.236 28.738 -0.003 0.000 1.338 5017 Q HN 0.620 nan 8.270 nan 0.000 0.494 5018 G N -3.179 105.616 108.800 -0.009 0.000 2.157 5018 G HA2 -0.122 3.838 3.960 0.000 0.000 0.239 5018 G HA3 -0.122 3.838 3.960 0.000 0.000 0.239 5018 G C 0.289 175.177 174.900 -0.020 0.000 0.982 5018 G CA 0.272 45.364 45.100 -0.013 0.000 0.650 5018 G HN 1.428 nan 8.290 nan 0.000 0.527 5019 A N -0.391 122.415 122.820 -0.023 0.000 2.520 5019 A HA 0.576 4.896 4.320 0.000 0.000 0.235 5019 A C 1.023 178.573 177.584 -0.058 0.000 1.065 5019 A CA 1.379 53.394 52.037 -0.037 0.000 0.764 5019 A CB 0.232 19.212 19.000 -0.033 0.000 1.002 5019 A HN 0.581 nan 8.150 nan 0.000 0.502 5020 Q N 0.321 120.074 119.800 -0.079 0.000 2.113 5020 Q HA 0.360 4.700 4.340 0.000 0.000 0.225 5020 Q C -0.675 175.220 176.000 -0.174 0.000 0.786 5020 Q CA 0.010 55.750 55.803 -0.106 0.000 0.989 5020 Q CB 0.783 29.479 28.738 -0.070 0.000 1.174 5020 Q HN 0.720 nan 8.270 nan 0.000 0.470 5021 L N 0.093 121.212 121.223 -0.174 0.000 2.393 5021 L HA 0.902 5.242 4.340 0.000 0.000 0.260 5021 L C -2.014 174.731 176.870 -0.209 0.000 1.002 5021 L CA -0.697 54.011 54.840 -0.221 0.000 0.818 5021 L CB 2.136 44.117 42.059 -0.130 0.000 1.369 5021 L HN -0.060 nan 8.230 nan 0.000 0.412 5022 A N 4.182 126.854 122.820 -0.246 0.000 2.488 5022 A HA 0.662 4.982 4.320 0.000 0.000 0.298 5022 A C -1.403 176.162 177.584 -0.031 0.000 1.044 5022 A CA -0.455 51.508 52.037 -0.122 0.000 0.693 5022 A CB 1.300 20.226 19.000 -0.123 0.000 1.272 5022 A HN 0.603 nan 8.150 nan 0.000 0.402 5023 I N 2.368 122.946 120.570 0.014 0.000 2.331 5023 I HA 0.401 4.571 4.170 0.000 0.000 0.292 5023 I C -0.175 175.987 176.117 0.076 0.000 0.998 5023 I CA -0.716 60.606 61.300 0.037 0.000 1.267 5023 I CB 1.723 39.733 38.000 0.016 0.000 1.386 5023 I HN 0.459 nan 8.210 nan 0.000 0.476 5024 V N 5.789 125.765 119.914 0.102 0.000 2.266 5024 V HA 0.496 4.616 4.120 0.000 0.000 0.271 5024 V C -2.469 173.675 176.094 0.084 0.000 1.032 5024 V CA -1.836 60.537 62.300 0.122 0.000 0.806 5024 V CB 0.381 32.311 31.823 0.178 0.000 1.052 5024 V HN 0.481 nan 8.190 nan 0.000 0.449 5025 P HA 0.323 nan 4.420 nan 0.000 0.278 5025 P C 0.896 178.219 177.300 0.038 0.000 1.266 5025 P CA 0.155 63.277 63.100 0.037 0.000 0.807 5025 P CB 1.993 33.704 31.700 0.018 0.000 1.094 5026 G N -0.255 108.556 108.800 0.018 0.000 2.411 5026 G HA2 -0.072 3.888 3.960 0.000 0.000 0.213 5026 G HA3 -0.072 3.888 3.960 0.000 0.000 0.213 5026 G C 0.317 175.208 174.900 -0.015 0.000 1.166 5026 G CA 0.443 45.546 45.100 0.005 0.000 0.802 5026 G HN 0.520 nan 8.290 nan 0.000 0.533 5027 D N 0.634 121.024 120.400 -0.018 0.000 2.295 5027 D HA 0.225 4.865 4.640 0.000 0.000 0.248 5027 D C -1.062 175.229 176.300 -0.016 0.000 1.154 5027 D CA -2.446 51.537 54.000 -0.029 0.000 0.857 5027 D CB 2.158 42.939 40.800 -0.033 0.000 1.117 5027 D HN 0.037 nan 8.370 nan 0.000 0.468 5028 P HA -0.106 nan 4.420 nan 0.000 0.222 5028 P C 0.414 177.724 177.300 0.016 0.000 1.147 5028 P CA 0.876 63.985 63.100 0.015 0.000 0.790 5028 P CB 0.420 32.122 31.700 0.003 0.000 0.780 5029 E N -0.484 119.711 120.200 -0.008 0.000 2.481 5029 E HA -0.032 4.318 4.350 0.000 0.000 0.195 5029 E C 2.041 178.615 176.600 -0.044 0.000 1.047 5029 E CA 0.144 56.534 56.400 -0.015 0.000 0.867 5029 E CB -0.168 29.520 29.700 -0.020 0.000 0.858 5029 E HN 0.150 nan 8.360 nan 0.000 0.513 5030 R N 0.094 120.565 120.500 -0.048 0.000 2.334 5030 R HA 0.071 4.411 4.340 0.000 0.000 0.212 5030 R C 1.592 177.828 176.300 -0.107 0.000 0.897 5030 R CA 0.093 56.151 56.100 -0.069 0.000 1.056 5030 R CB 0.429 30.702 30.300 -0.045 0.000 1.046 5030 R HN -0.031 nan 8.270 nan 0.000 0.513 5031 V N 0.924 120.777 119.914 -0.102 0.000 2.407 5031 V HA -0.233 3.887 4.120 0.000 0.000 0.248 5031 V C 2.142 177.986 176.094 -0.417 0.000 1.055 5031 V CA 2.244 64.458 62.300 -0.144 0.000 1.049 5031 V CB -0.301 31.521 31.823 -0.001 0.000 0.662 5031 V HN 0.469 nan 8.190 nan 0.000 0.455 5032 E N 0.198 120.038 120.200 -0.599 0.000 2.072 5032 E HA -0.267 4.083 4.350 0.000 0.000 0.191 5032 E C 2.176 178.412 176.600 -0.605 0.000 0.985 5032 E CA 1.248 57.018 56.400 -1.050 0.000 0.801 5032 E CB 0.008 29.204 29.700 -0.840 0.000 0.750 5032 E HN 0.462 nan 8.360 nan 0.000 0.452 5033 K N 0.786 120.980 120.400 -0.342 0.000 2.020 5033 K HA -0.154 4.166 4.320 0.000 0.000 0.212 5033 K C 2.026 178.511 176.600 -0.191 0.000 1.050 5033 K CA 1.729 57.887 56.287 -0.216 0.000 0.929 5033 K CB -0.460 31.958 32.500 -0.136 0.000 0.714 5033 K HN 0.252 nan 8.250 nan 0.000 0.443 5034 I N 0.364 120.828 120.570 -0.177 0.000 2.179 5034 I HA -0.303 3.867 4.170 0.000 0.000 0.242 5034 I C 2.248 178.288 176.117 -0.127 0.000 1.088 5034 I CA 1.385 62.612 61.300 -0.121 0.000 1.357 5034 I CB -0.419 37.529 38.000 -0.086 0.000 1.051 5034 I HN 0.168 nan 8.210 nan 0.000 0.409 5035 A N 0.703 123.406 122.820 -0.195 0.000 1.972 5035 A HA -0.128 4.192 4.320 0.000 0.000 0.219 5035 A C 2.467 179.979 177.584 -0.120 0.000 1.169 5035 A CA 1.608 53.566 52.037 -0.131 0.000 0.635 5035 A CB -0.732 18.175 19.000 -0.156 0.000 0.810 5035 A HN 0.450 nan 8.150 nan 0.000 0.446 5036 A N -0.466 122.236 122.820 -0.196 0.000 2.178 5036 A HA 0.055 4.375 4.320 0.000 0.000 0.218 5036 A C 1.839 179.382 177.584 -0.069 0.000 1.157 5036 A CA 1.208 53.166 52.037 -0.132 0.000 0.689 5036 A CB -0.482 18.422 19.000 -0.159 0.000 0.787 5036 A HN 0.502 nan 8.150 nan 0.000 0.465 5037 L N -1.687 119.499 121.223 -0.062 0.000 2.567 5037 L HA 0.181 4.521 4.340 0.000 0.000 0.225 5037 L C 1.102 177.958 176.870 -0.023 0.000 1.119 5037 L CA -0.049 54.769 54.840 -0.038 0.000 0.871 5037 L CB -0.329 41.707 42.059 -0.039 0.000 1.036 5037 L HN 0.419 nan 8.230 nan 0.000 0.459 5038 M N -1.493 118.097 119.600 -0.016 0.000 2.768 5038 M HA 0.354 4.834 4.480 0.000 0.000 0.274 5038 M C -0.775 175.532 176.300 0.012 0.000 1.076 5038 M CA -0.751 54.548 55.300 -0.001 0.000 0.928 5038 M CB 0.943 33.545 32.600 0.004 0.000 1.596 5038 M HN -0.189 nan 8.290 nan 0.000 0.546 5039 D N 0.275 120.687 120.400 0.020 0.000 2.326 5039 D HA 0.278 4.918 4.640 0.000 0.000 0.248 5039 D C -0.684 175.642 176.300 0.044 0.000 1.001 5039 D CA -0.349 53.667 54.000 0.027 0.000 0.961 5039 D CB 1.113 41.924 40.800 0.018 0.000 1.183 5039 D HN 0.444 nan 8.370 nan 0.000 0.502 5040 K N -0.348 120.080 120.400 0.047 0.000 3.177 5040 K HA -0.134 4.186 4.320 0.000 0.000 0.266 5040 K C -2.274 174.382 176.600 0.093 0.000 0.937 5040 K CA 0.168 56.489 56.287 0.057 0.000 0.702 5040 K CB -1.351 31.172 32.500 0.038 0.000 1.365 5040 K HN 0.339 nan 8.250 nan 0.000 0.466 5041 P HA 0.100 nan 4.420 nan 0.000 0.270 5041 P C -0.367 177.134 177.300 0.336 0.000 1.242 5041 P CA 0.032 63.286 63.100 0.258 0.000 0.768 5041 P CB 1.149 32.986 31.700 0.227 0.000 0.820 5042 V N 4.618 124.689 119.914 0.261 0.000 2.588 5042 V HA 0.286 4.406 4.120 0.000 0.000 0.304 5042 V C 0.512 176.340 176.094 -0.443 0.000 1.042 5042 V CA -0.937 61.332 62.300 -0.051 0.000 0.877 5042 V CB 2.170 33.956 31.823 -0.062 0.000 0.996 5042 V HN 0.476 nan 8.190 nan 0.000 0.425 5043 K N 3.584 123.239 120.400 -1.243 0.000 2.350 5043 K HA 0.406 4.726 4.320 0.000 0.000 0.279 5043 K C 0.077 176.255 176.600 -0.702 0.000 1.027 5043 K CA -0.196 55.044 56.287 -1.745 0.000 0.969 5043 K CB 0.772 32.259 32.500 -1.688 0.000 0.954 5043 K HN 0.656 nan 8.250 nan 0.000 0.474 5044 L N 2.473 123.413 121.223 -0.471 0.000 2.435 5044 L HA 0.371 4.711 4.340 0.000 0.000 0.195 5044 L C 0.509 177.299 176.870 -0.134 0.000 1.072 5044 L CA 0.149 54.864 54.840 -0.208 0.000 0.833 5044 L CB 0.357 42.362 42.059 -0.089 0.000 1.081 5044 L HN 0.800 nan 8.230 nan 0.000 0.485 5045 A N -1.071 121.694 122.820 -0.093 0.000 2.540 5045 A HA 0.625 4.945 4.320 0.000 0.000 0.291 5045 A C -1.259 176.321 177.584 -0.007 0.000 1.083 5045 A CA -0.246 51.780 52.037 -0.018 0.000 0.650 5045 A CB 1.622 20.710 19.000 0.147 0.000 1.292 5045 A HN -0.135 nan 8.150 nan 0.000 0.435 5046 S N -0.052 115.569 115.700 -0.132 0.000 2.680 5046 S HA 0.629 5.099 4.470 0.000 0.000 0.262 5046 S C -1.851 172.521 174.600 -0.380 0.000 1.138 5046 S CA -0.290 57.841 58.200 -0.115 0.000 1.072 5046 S CB 0.116 63.269 63.200 -0.079 0.000 1.097 5046 S HN 0.826 nan 8.310 nan 0.000 0.468 5047 H N 2.652 121.790 119.070 0.112 0.000 2.667 5047 H HA 0.698 5.254 4.556 0.000 0.000 0.353 5047 H C 0.401 175.828 175.328 0.165 0.000 1.072 5047 H CA -0.515 55.602 56.048 0.114 0.000 1.214 5047 H CB 1.323 31.150 29.762 0.109 0.000 1.600 5047 H HN 0.756 nan 8.280 nan 0.000 0.527 5048 R N 0.814 121.419 120.500 0.176 0.000 3.794 5048 R HA -0.280 4.060 4.340 0.000 0.000 0.485 5048 R C 0.213 176.475 176.300 -0.064 0.000 0.241 5048 R CA 1.743 57.891 56.100 0.080 0.000 1.522 5048 R CB -0.625 29.783 30.300 0.179 0.000 0.988 5048 R HN 0.763 nan 8.270 nan 0.000 0.570 5049 E N 0.526 120.525 120.200 -0.336 0.000 2.494 5049 E HA 0.094 4.444 4.350 0.000 0.000 0.193 5049 E C -0.413 175.873 176.600 -0.522 0.000 1.074 5049 E CA 0.449 56.567 56.400 -0.471 0.000 0.867 5049 E CB 0.034 29.370 29.700 -0.606 0.000 0.924 5049 E HN 0.202 nan 8.360 nan 0.000 0.502 5050 F N 1.440 121.445 119.950 0.092 0.000 2.307 5050 F HA 0.239 4.766 4.527 0.000 0.000 0.369 5050 F C 0.309 176.177 175.800 0.114 0.000 1.076 5050 F CA -1.136 56.926 58.000 0.103 0.000 1.149 5050 F CB 0.838 39.910 39.000 0.119 0.000 1.410 5050 F HN -0.241 nan 8.300 nan 0.000 0.481 5051 T N -0.660 114.034 114.554 0.233 0.000 2.795 5051 T HA 0.714 5.064 4.350 0.000 0.000 0.282 5051 T C -0.135 174.726 174.700 0.267 0.000 0.980 5051 T CA -0.726 61.502 62.100 0.215 0.000 1.012 5051 T CB 1.504 70.485 68.868 0.188 0.000 0.936 5051 T HN 0.455 nan 8.240 nan 0.000 0.457 5052 S N 1.938 117.789 115.700 0.253 0.000 2.536 5052 S HA 0.779 5.249 4.470 0.000 0.000 0.287 5052 S C -1.625 173.132 174.600 0.262 0.000 1.101 5052 S CA -1.048 57.309 58.200 0.262 0.000 0.950 5052 S CB 0.947 64.251 63.200 0.174 0.000 1.056 5052 S HN 0.813 nan 8.310 nan 0.000 0.481 5053 W N 0.977 122.299 121.300 0.038 0.000 2.864 5053 W HA 0.690 5.350 4.660 0.000 0.000 0.343 5053 W C 0.157 176.686 176.519 0.017 0.000 1.109 5053 W CA -0.772 56.587 57.345 0.023 0.000 1.192 5053 W CB 1.883 31.353 29.460 0.017 0.000 1.426 5053 W HN 0.801 nan 8.180 nan 0.000 0.529 5054 R N 1.525 122.155 120.500 0.217 0.000 2.778 5054 R HA 0.918 5.258 4.340 0.000 0.000 0.277 5054 R C -0.844 175.547 176.300 0.152 0.000 0.977 5054 R CA -0.442 55.735 56.100 0.129 0.000 0.950 5054 R CB 1.644 31.977 30.300 0.055 0.000 1.165 5054 R HN 0.638 nan 8.270 nan 0.000 0.474 5055 A N 2.046 124.926 122.820 0.101 0.000 2.568 5055 A HA 0.431 4.751 4.320 0.000 0.000 0.291 5055 A C -1.695 175.916 177.584 0.046 0.000 1.159 5055 A CA -0.721 51.368 52.037 0.087 0.000 0.679 5055 A CB 1.828 20.879 19.000 0.086 0.000 1.285 5055 A HN 0.735 nan 8.150 nan 0.000 0.428 5056 E N -0.212 120.010 120.200 0.036 0.000 2.210 5056 E HA 0.594 4.944 4.350 0.000 0.000 0.266 5056 E C -2.159 174.447 176.600 0.011 0.000 0.883 5056 E CA -0.558 55.854 56.400 0.019 0.000 0.761 5056 E CB 1.678 31.389 29.700 0.018 0.000 1.156 5056 E HN 0.510 nan 8.360 nan 0.000 0.412 5057 L N 4.382 125.606 121.223 0.003 0.000 2.409 5057 L HA 0.351 4.691 4.340 0.000 0.000 0.272 5057 L C -0.938 175.928 176.870 -0.006 0.000 0.980 5057 L CA -0.016 54.822 54.840 -0.003 0.000 0.826 5057 L CB 1.612 43.666 42.059 -0.009 0.000 1.268 5057 L HN 0.654 nan 8.230 nan 0.000 0.407 5058 D N 4.142 124.538 120.400 -0.006 0.000 2.882 5058 D HA -0.201 4.439 4.640 0.000 0.000 0.229 5058 D C 1.119 177.416 176.300 -0.005 0.000 1.167 5058 D CA 1.720 55.716 54.000 -0.007 0.000 0.759 5058 D CB -1.050 39.744 40.800 -0.010 0.000 1.088 5058 D HN 1.223 nan 8.370 nan 0.000 0.425 5059 G N -0.912 107.887 108.800 -0.003 0.000 2.159 5059 G HA2 -0.361 3.599 3.960 0.000 0.000 0.256 5059 G HA3 -0.361 3.599 3.960 0.000 0.000 0.256 5059 G C 0.242 175.140 174.900 -0.003 0.000 0.977 5059 G CA 0.757 45.856 45.100 -0.001 0.000 0.652 5059 G HN 0.491 nan 8.290 nan 0.000 0.531 5060 K N 0.229 120.627 120.400 -0.005 0.000 2.259 5060 K HA 0.735 5.055 4.320 0.000 0.000 0.252 5060 K C 0.445 177.042 176.600 -0.006 0.000 0.936 5060 K CA -0.253 56.030 56.287 -0.007 0.000 0.810 5060 K CB 2.047 34.539 32.500 -0.012 0.000 1.143 5060 K HN 0.509 nan 8.250 nan 0.000 0.427 5061 A N 1.932 124.749 122.820 -0.006 0.000 2.498 5061 A HA 0.349 4.669 4.320 0.000 0.000 0.239 5061 A C -0.288 177.291 177.584 -0.009 0.000 1.068 5061 A CA -0.060 51.976 52.037 -0.002 0.000 0.766 5061 A CB 0.178 19.176 19.000 -0.003 0.000 1.003 5061 A HN 0.397 nan 8.150 nan 0.000 0.497 5062 V N 3.714 123.629 119.914 0.002 0.000 2.841 5062 V HA 0.405 4.525 4.120 0.000 0.000 0.310 5062 V C -0.536 175.568 176.094 0.017 0.000 1.090 5062 V CA -0.655 61.642 62.300 -0.005 0.000 0.930 5062 V CB 1.909 33.730 31.823 -0.004 0.000 1.014 5062 V HN 0.751 nan 8.190 nan 0.000 0.425 5063 I N 3.409 123.983 120.570 0.007 0.000 2.493 5063 I HA 0.552 4.722 4.170 0.000 0.000 0.298 5063 I C -0.418 175.735 176.117 0.059 0.000 0.998 5063 I CA -0.668 60.657 61.300 0.042 0.000 1.137 5063 I CB 2.025 40.040 38.000 0.025 0.000 1.310 5063 I HN 0.275 nan 8.210 nan 0.000 0.445 5064 V N 5.052 125.032 119.914 0.111 0.000 2.444 5064 V HA 0.383 4.503 4.120 0.000 0.000 0.294 5064 V C -0.487 175.699 176.094 0.154 0.000 1.022 5064 V CA -0.460 61.905 62.300 0.107 0.000 0.850 5064 V CB 2.004 33.879 31.823 0.086 0.000 0.992 5064 V HN 0.893 nan 8.190 nan 0.000 0.426 5065 C N 5.206 124.593 119.300 0.144 0.000 2.481 5065 C HA 0.695 5.155 4.460 0.000 0.000 0.324 5065 C C 0.558 175.658 174.990 0.184 0.000 1.170 5065 C CA -0.497 58.632 59.018 0.184 0.000 1.361 5065 C CB 1.110 28.963 27.740 0.189 0.000 1.977 5065 C HN 1.014 nan 8.230 nan 0.000 0.459 5066 S N 3.346 119.160 115.700 0.189 0.000 2.576 5066 S HA 0.350 4.820 4.470 0.000 0.000 0.276 5066 S C 0.940 175.670 174.600 0.216 0.000 1.339 5066 S CA 0.401 58.686 58.200 0.142 0.000 1.039 5066 S CB 1.352 64.600 63.200 0.079 0.000 0.902 5066 S HN 1.018 nan 8.310 nan 0.000 0.516 5067 T N -0.840 113.799 114.554 0.142 0.000 3.023 5067 T HA 0.541 4.891 4.350 0.000 0.000 0.249 5067 T C 1.176 175.875 174.700 -0.003 0.000 1.050 5067 T CA 0.426 62.642 62.100 0.193 0.000 1.088 5067 T CB -0.813 68.136 68.868 0.135 0.000 0.946 5067 T HN 1.991 nan 8.240 nan 0.000 0.480 5068 G N 1.287 110.038 108.800 -0.082 0.000 2.685 5068 G HA2 0.025 3.985 3.960 0.000 0.000 0.387 5068 G HA3 0.025 3.985 3.960 0.000 0.000 0.387 5068 G C -0.952 173.906 174.900 -0.069 0.000 1.324 5068 G CA -0.613 44.397 45.100 -0.149 0.000 0.878 5068 G HN 0.544 nan 8.290 nan 0.000 0.527 5069 I N 2.208 122.735 120.570 -0.071 0.000 2.395 5069 I HA 0.587 4.758 4.170 0.000 0.000 0.289 5069 I C 1.070 177.174 176.117 -0.021 0.000 1.023 5069 I CA 1.402 62.678 61.300 -0.040 0.000 1.350 5069 I CB 0.938 38.908 38.000 -0.049 0.000 1.409 5069 I HN 2.204 nan 8.210 nan 0.000 0.507 5070 G N 3.813 112.611 108.800 -0.005 0.000 2.699 5070 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 5070 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 5070 G C 0.570 175.473 174.900 0.006 0.000 1.301 5070 G CA -0.460 44.641 45.100 0.002 0.000 0.816 5070 G HN 0.984 nan 8.290 nan 0.000 0.595 5071 G N 0.116 108.917 108.800 0.002 0.000 2.408 5071 G HA2 0.136 4.096 3.960 0.000 0.000 0.217 5071 G HA3 0.136 4.096 3.960 0.000 0.000 0.217 5071 G C 0.097 175.001 174.900 0.006 0.000 1.150 5071 G CA 1.975 47.075 45.100 -0.000 0.000 0.776 5071 G HN 0.677 nan 8.290 nan 0.000 0.542 5072 P HA -0.101 nan 4.420 nan 0.000 0.214 5072 P C 2.316 179.642 177.300 0.044 0.000 1.163 5072 P CA 1.814 64.913 63.100 -0.002 0.000 0.883 5072 P CB -0.088 31.606 31.700 -0.010 0.000 0.788 5073 S N -1.790 113.951 115.700 0.068 0.000 2.382 5073 S HA -0.140 4.330 4.470 0.000 0.000 0.228 5073 S C 1.928 176.671 174.600 0.238 0.000 1.027 5073 S CA 1.958 60.258 58.200 0.167 0.000 0.991 5073 S CB -1.290 61.934 63.200 0.039 0.000 0.823 5073 S HN 0.142 nan 8.310 nan 0.000 0.469 5074 T N 1.551 116.173 114.554 0.113 0.000 2.777 5074 T HA -0.091 4.259 4.350 0.000 0.000 0.266 5074 T C 2.206 176.902 174.700 -0.006 0.000 1.040 5074 T CA 1.610 63.753 62.100 0.071 0.000 1.141 5074 T CB -0.545 68.327 68.868 0.006 0.000 0.868 5074 T HN 0.716 nan 8.240 nan 0.000 0.444 5075 S N 1.255 116.949 115.700 -0.009 0.000 2.400 5075 S HA -0.062 4.408 4.470 0.000 0.000 0.232 5075 S C 2.049 176.630 174.600 -0.032 0.000 1.025 5075 S CA 0.883 59.074 58.200 -0.014 0.000 0.993 5075 S CB -0.741 62.539 63.200 0.133 0.000 0.808 5075 S HN 0.499 nan 8.310 nan 0.000 0.478 5076 I N 1.969 122.507 120.570 -0.054 0.000 2.193 5076 I HA -0.069 4.101 4.170 0.000 0.000 0.240 5076 I C 3.124 179.078 176.117 -0.272 0.000 1.084 5076 I CA 1.015 62.198 61.300 -0.196 0.000 1.365 5076 I CB -0.729 37.063 38.000 -0.347 0.000 1.064 5076 I HN 0.428 nan 8.210 nan 0.000 0.410 5077 A N 0.488 123.149 122.820 -0.265 0.000 1.908 5077 A HA -0.178 4.142 4.320 0.000 0.000 0.218 5077 A C 2.383 179.909 177.584 -0.098 0.000 1.181 5077 A CA 1.964 53.852 52.037 -0.248 0.000 0.627 5077 A CB -1.015 18.005 19.000 0.033 0.000 0.818 5077 A HN 0.267 nan 8.150 nan 0.000 0.445 5078 V N 0.045 119.870 119.914 -0.150 0.000 2.358 5078 V HA -0.213 3.907 4.120 0.000 0.000 0.246 5078 V C 2.604 178.586 176.094 -0.186 0.000 1.047 5078 V CA 2.344 64.446 62.300 -0.329 0.000 1.035 5078 V CB -0.707 30.752 31.823 -0.608 0.000 0.658 5078 V HN 0.733 nan 8.190 nan 0.000 0.452 5079 E N 0.966 121.092 120.200 -0.124 0.000 2.047 5079 E HA -0.209 4.141 4.350 0.000 0.000 0.191 5079 E C 2.104 178.708 176.600 0.006 0.000 0.987 5079 E CA 1.755 58.132 56.400 -0.038 0.000 0.799 5079 E CB -0.261 29.440 29.700 0.001 0.000 0.752 5079 E HN 0.683 nan 8.360 nan 0.000 0.449 5080 E N -0.014 120.173 120.200 -0.022 0.000 2.107 5080 E HA -0.086 4.264 4.350 0.000 0.000 0.191 5080 E C 2.286 178.909 176.600 0.039 0.000 0.982 5080 E CA 0.782 57.182 56.400 -0.001 0.000 0.809 5080 E CB -0.111 29.559 29.700 -0.050 0.000 0.756 5080 E HN 0.299 nan 8.360 nan 0.000 0.459 5081 L N 0.656 121.927 121.223 0.079 0.000 2.141 5081 L HA -0.117 4.223 4.340 0.000 0.000 0.209 5081 L C 2.507 179.493 176.870 0.194 0.000 1.094 5081 L CA 0.771 55.704 54.840 0.154 0.000 0.763 5081 L CB -0.296 41.941 42.059 0.296 0.000 0.908 5081 L HN 0.134 nan 8.230 nan 0.000 0.437 5082 A N -0.775 122.196 122.820 0.251 0.000 1.968 5082 A HA -0.199 4.121 4.320 0.000 0.000 0.217 5082 A C 2.166 179.817 177.584 0.110 0.000 1.169 5082 A CA 1.050 53.226 52.037 0.233 0.000 0.638 5082 A CB -0.303 18.819 19.000 0.204 0.000 0.812 5082 A HN 0.427 nan 8.150 nan 0.000 0.446 5083 Q N -0.519 119.330 119.800 0.080 0.000 2.170 5083 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 5083 Q C 1.519 177.544 176.000 0.042 0.000 0.976 5083 Q CA 1.068 56.903 55.803 0.053 0.000 0.858 5083 Q CB -0.228 28.537 28.738 0.044 0.000 0.907 5083 Q HN 0.664 nan 8.270 nan 0.000 0.433 5084 L N -1.390 119.858 121.223 0.043 0.000 2.591 5084 L HA 0.128 4.468 4.340 0.000 0.000 0.228 5084 L C 1.223 178.103 176.870 0.016 0.000 1.133 5084 L CA 0.548 55.403 54.840 0.025 0.000 0.880 5084 L CB 0.222 42.294 42.059 0.022 0.000 1.033 5084 L HN 0.429 nan 8.230 nan 0.000 0.450 5085 G N -0.481 108.333 108.800 0.023 0.000 2.284 5085 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 5085 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 5085 G C 0.294 175.178 174.900 -0.026 0.000 0.998 5085 G CA -0.668 44.434 45.100 0.003 0.000 0.651 5085 G HN 0.037 nan 8.290 nan 0.000 0.489 5086 I N 1.548 122.085 120.570 -0.056 0.000 2.683 5086 I HA 0.222 4.392 4.170 0.000 0.000 0.286 5086 I C 1.338 177.342 176.117 -0.187 0.000 1.175 5086 I CA 0.574 61.742 61.300 -0.220 0.000 1.429 5086 I CB 0.859 38.603 38.000 -0.426 0.000 1.371 5086 I HN 0.159 nan 8.210 nan 0.000 0.569 5087 R N 3.050 123.416 120.500 -0.224 0.000 2.487 5087 R HA 0.198 4.538 4.340 0.000 0.000 0.272 5087 R C -0.228 176.022 176.300 -0.084 0.000 0.928 5087 R CA 0.150 56.215 56.100 -0.058 0.000 1.077 5087 R CB 0.551 30.841 30.300 -0.016 0.000 1.265 5087 R HN 0.529 nan 8.270 nan 0.000 0.537 5088 T N 1.237 115.596 114.554 -0.326 0.000 2.841 5088 T HA 0.583 4.933 4.350 0.000 0.000 0.285 5088 T C -1.075 173.349 174.700 -0.461 0.000 0.991 5088 T CA -0.280 61.696 62.100 -0.207 0.000 0.966 5088 T CB 1.239 70.032 68.868 -0.125 0.000 0.962 5088 T HN -0.163 nan 8.240 nan 0.000 0.438 5089 F N 2.697 122.641 119.950 -0.009 0.000 2.477 5089 F HA 0.547 5.074 4.527 0.000 0.000 0.335 5089 F C -0.238 175.557 175.800 -0.009 0.000 1.130 5089 F CA -1.043 56.952 58.000 -0.009 0.000 0.948 5089 F CB 1.298 40.288 39.000 -0.016 0.000 1.154 5089 F HN 0.208 nan 8.300 nan 0.000 0.439 5090 L N 4.427 125.723 121.223 0.121 0.000 2.298 5090 L HA 0.531 4.871 4.340 0.000 0.000 0.284 5090 L C -0.037 176.881 176.870 0.079 0.000 1.013 5090 L CA -0.677 54.207 54.840 0.073 0.000 0.824 5090 L CB 1.734 43.806 42.059 0.022 0.000 1.221 5090 L HN 0.615 nan 8.230 nan 0.000 0.418 5091 R N 3.575 124.117 120.500 0.069 0.000 2.349 5091 R HA 0.589 4.930 4.340 0.000 0.000 0.299 5091 R C -1.117 175.202 176.300 0.033 0.000 1.027 5091 R CA -0.586 55.548 56.100 0.056 0.000 0.958 5091 R CB 1.509 31.837 30.300 0.046 0.000 1.047 5091 R HN 0.523 nan 8.270 nan 0.000 0.468 5092 I N 3.620 124.207 120.570 0.029 0.000 2.439 5092 I HA 0.600 4.770 4.170 0.000 0.000 0.285 5092 I C -0.859 175.268 176.117 0.018 0.000 1.021 5092 I CA -0.148 61.162 61.300 0.017 0.000 1.091 5092 I CB 1.747 39.752 38.000 0.009 0.000 1.242 5092 I HN 0.765 nan 8.210 nan 0.000 0.439 5093 G N 4.210 113.020 108.800 0.018 0.000 3.086 5093 G HA2 0.732 4.693 3.960 0.000 0.000 0.282 5093 G HA3 0.732 4.693 3.960 0.000 0.000 0.282 5093 G C -0.898 174.015 174.900 0.021 0.000 1.343 5093 G CA -0.125 44.986 45.100 0.019 0.000 0.895 5093 G HN 0.656 nan 8.290 nan 0.000 0.557 5094 T N -3.244 111.325 114.554 0.026 0.000 2.938 5094 T HA 0.789 5.139 4.350 0.000 0.000 0.285 5094 T C -0.260 174.465 174.700 0.043 0.000 1.028 5094 T CA -0.428 61.691 62.100 0.032 0.000 1.005 5094 T CB 2.025 70.912 68.868 0.032 0.000 1.157 5094 T HN 1.129 nan 8.240 nan 0.000 0.550 5095 T N -1.417 113.165 114.554 0.046 0.000 2.770 5095 T HA 0.572 4.922 4.350 0.000 0.000 0.323 5095 T C -1.266 173.459 174.700 0.042 0.000 1.683 5095 T CA -0.305 61.824 62.100 0.049 0.000 1.024 5095 T CB 0.999 69.887 68.868 0.034 0.000 1.557 5095 T HN 1.262 nan 8.240 nan 0.000 0.494 5096 G N 1.416 110.243 108.800 0.044 0.000 2.533 5096 G HA2 0.673 4.633 3.960 0.000 0.000 0.310 5096 G HA3 0.673 4.633 3.960 0.000 0.000 0.310 5096 G C 0.042 174.949 174.900 0.011 0.000 1.266 5096 G CA 0.010 45.129 45.100 0.032 0.000 0.967 5096 G HN 0.985 nan 8.290 nan 0.000 0.493 5097 A N 2.402 125.208 122.820 -0.023 0.000 2.462 5097 A HA 0.502 4.822 4.320 0.000 0.000 0.243 5097 A C 1.051 178.591 177.584 -0.073 0.000 1.076 5097 A CA -0.274 51.718 52.037 -0.074 0.000 0.773 5097 A CB 0.142 19.079 19.000 -0.106 0.000 1.010 5097 A HN 1.386 nan 8.150 nan 0.000 0.493 5098 I N -1.755 118.748 120.570 -0.113 0.000 3.936 5098 I HA 0.290 4.460 4.170 0.000 0.000 0.330 5098 I C -0.371 175.708 176.117 -0.064 0.000 1.509 5098 I CA -0.308 60.940 61.300 -0.087 0.000 1.126 5098 I CB 0.257 38.161 38.000 -0.160 0.000 1.115 5098 I HN 0.327 nan 8.210 nan 0.000 0.424 5099 Q N 2.832 122.573 119.800 -0.099 0.000 2.322 5099 Q HA 0.400 4.740 4.340 0.000 0.000 0.265 5099 Q C -1.914 174.041 176.000 -0.075 0.000 0.985 5099 Q CA -2.050 53.714 55.803 -0.065 0.000 0.849 5099 Q CB 2.279 30.924 28.738 -0.154 0.000 1.274 5099 Q HN 0.076 nan 8.270 nan 0.000 0.449 5100 P HA -0.167 nan 4.420 nan 0.000 0.225 5100 P C 0.661 177.990 177.300 0.049 0.000 1.148 5100 P CA 1.418 64.539 63.100 0.035 0.000 0.779 5100 P CB 0.201 31.936 31.700 0.057 0.000 0.780 5101 H N -1.383 117.655 119.070 -0.054 0.000 2.539 5101 H HA 0.277 4.833 4.556 0.000 0.000 0.269 5101 H C 0.523 175.802 175.328 -0.082 0.000 0.980 5101 H CA -0.430 55.590 56.048 -0.047 0.000 1.152 5101 H CB -0.594 29.146 29.762 -0.035 0.000 1.407 5101 H HN 0.133 nan 8.280 nan 0.000 0.564 5102 I N 2.954 123.223 120.570 -0.502 0.000 2.331 5102 I HA 0.110 4.280 4.170 0.000 0.000 0.292 5102 I C -0.306 175.719 176.117 -0.152 0.000 0.998 5102 I CA -0.635 60.397 61.300 -0.446 0.000 1.267 5102 I CB 1.039 38.696 38.000 -0.573 0.000 1.386 5102 I HN 0.047 nan 8.210 nan 0.000 0.476 5103 N N 4.870 123.547 118.700 -0.038 0.000 2.477 5103 N HA 0.374 5.114 4.740 0.000 0.000 0.284 5103 N C -0.545 174.970 175.510 0.008 0.000 1.182 5103 N CA -0.639 52.410 53.050 -0.001 0.000 0.949 5103 N CB 1.739 40.243 38.487 0.028 0.000 1.204 5103 N HN 0.162 nan 8.380 nan 0.000 0.526 5104 V N 0.582 120.500 119.914 0.007 0.000 2.572 5104 V HA 0.340 4.460 4.120 0.000 0.000 0.291 5104 V C 1.390 177.492 176.094 0.014 0.000 1.039 5104 V CA 1.331 63.637 62.300 0.010 0.000 1.055 5104 V CB 0.269 32.096 31.823 0.007 0.000 0.969 5104 V HN 1.032 nan 8.190 nan 0.000 0.482 5105 G N 3.967 112.779 108.800 0.019 0.000 2.213 5105 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 5105 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 5105 G C -0.052 174.877 174.900 0.049 0.000 0.992 5105 G CA -0.047 45.062 45.100 0.015 0.000 0.632 5105 G HN 0.647 nan 8.290 nan 0.000 0.511 5106 D N 0.220 120.660 120.400 0.066 0.000 2.344 5106 D HA 0.552 5.192 4.640 0.000 0.000 0.244 5106 D C 0.639 176.999 176.300 0.099 0.000 1.134 5106 D CA -0.015 54.045 54.000 0.099 0.000 0.930 5106 D CB 1.785 42.683 40.800 0.163 0.000 1.175 5106 D HN 0.208 nan 8.370 nan 0.000 0.437 5107 V N 1.334 121.301 119.914 0.088 0.000 2.732 5107 V HA 0.524 4.644 4.120 0.000 0.000 0.310 5107 V C -0.007 176.129 176.094 0.069 0.000 1.053 5107 V CA -0.752 61.585 62.300 0.061 0.000 0.957 5107 V CB 1.560 33.395 31.823 0.020 0.000 1.018 5107 V HN 0.287 nan 8.190 nan 0.000 0.452 5108 L N 3.234 124.488 121.223 0.052 0.000 2.410 5108 L HA 0.673 5.013 4.340 0.000 0.000 0.270 5108 L C -1.100 175.786 176.870 0.027 0.000 0.983 5108 L CA -0.765 54.110 54.840 0.058 0.000 0.822 5108 L CB 2.225 44.313 42.059 0.048 0.000 1.285 5108 L HN 0.314 nan 8.230 nan 0.000 0.409 5109 V N 1.006 120.934 119.914 0.025 0.000 2.417 5109 V HA 0.394 4.514 4.120 0.000 0.000 0.291 5109 V C 0.144 176.246 176.094 0.013 0.000 1.024 5109 V CA -0.451 61.854 62.300 0.008 0.000 0.861 5109 V CB 1.820 33.639 31.823 -0.008 0.000 0.985 5109 V HN 0.755 nan 8.190 nan 0.000 0.436 5110 T N 3.316 117.875 114.554 0.009 0.000 2.817 5110 T HA 0.264 4.614 4.350 0.000 0.000 0.293 5110 T C 1.269 175.979 174.700 0.015 0.000 0.964 5110 T CA 0.242 62.347 62.100 0.009 0.000 1.085 5110 T CB 1.407 70.277 68.868 0.002 0.000 0.921 5110 T HN 0.970 nan 8.240 nan 0.000 0.502 5111 T N 0.373 114.940 114.554 0.021 0.000 2.953 5111 T HA 0.536 4.886 4.350 0.000 0.000 0.247 5111 T C 0.692 175.411 174.700 0.032 0.000 1.029 5111 T CA 0.216 62.338 62.100 0.036 0.000 1.144 5111 T CB 0.198 69.092 68.868 0.044 0.000 0.870 5111 T HN 0.746 nan 8.240 nan 0.000 0.446 5112 A N 0.193 123.022 122.820 0.016 0.000 2.606 5112 A HA 0.735 5.055 4.320 0.000 0.000 0.293 5112 A C -0.913 176.664 177.584 -0.012 0.000 1.082 5112 A CA -0.812 51.231 52.037 0.010 0.000 0.685 5112 A CB 1.611 20.616 19.000 0.008 0.000 1.284 5112 A HN 0.269 nan 8.150 nan 0.000 0.408 5113 S N -0.606 115.084 115.700 -0.016 0.000 2.600 5113 S HA 0.628 5.098 4.470 0.000 0.000 0.300 5113 S C -0.487 174.068 174.600 -0.075 0.000 1.087 5113 S CA -0.571 57.599 58.200 -0.050 0.000 0.965 5113 S CB 1.744 64.922 63.200 -0.037 0.000 1.089 5113 S HN 0.803 nan 8.310 nan 0.000 0.496 5114 V N 2.638 122.457 119.914 -0.159 0.000 2.470 5114 V HA 0.209 4.329 4.120 0.000 0.000 0.276 5114 V C 0.536 176.555 176.094 -0.126 0.000 1.040 5114 V CA -0.143 62.022 62.300 -0.225 0.000 1.008 5114 V CB 0.219 31.706 31.823 -0.561 0.000 0.990 5114 V HN 0.691 nan 8.190 nan 0.000 0.477 5115 R N 5.432 125.907 120.500 -0.041 0.000 3.268 5115 R HA 0.269 4.609 4.340 0.000 0.000 0.217 5115 R C 0.042 176.377 176.300 0.059 0.000 1.568 5115 R CA -0.090 56.023 56.100 0.021 0.000 1.322 5115 R CB -0.116 30.221 30.300 0.061 0.000 1.280 5115 R HN 0.653 nan 8.270 nan 0.000 0.667 5116 L N 2.134 123.395 121.223 0.062 0.000 2.888 5116 L HA 0.093 4.433 4.340 0.000 0.000 0.237 5116 L C 0.357 177.317 176.870 0.151 0.000 1.288 5116 L CA -0.158 54.785 54.840 0.172 0.000 1.110 5116 L CB -0.883 41.319 42.059 0.238 0.000 1.441 5116 L HN 0.518 nan 8.230 nan 0.000 0.474 5117 D N -1.416 119.048 120.400 0.107 0.000 2.723 5117 D HA 0.411 5.051 4.640 0.000 0.000 0.247 5117 D C 0.704 177.060 176.300 0.094 0.000 1.134 5117 D CA -0.045 54.005 54.000 0.085 0.000 1.099 5117 D CB 1.555 42.387 40.800 0.052 0.000 1.287 5117 D HN -0.090 nan 8.370 nan 0.000 0.634 5118 G N -1.551 107.290 108.800 0.068 0.000 2.535 5118 G HA2 0.295 4.255 3.960 0.000 0.000 0.191 5118 G HA3 0.295 4.255 3.960 0.000 0.000 0.191 5118 G C 1.157 176.079 174.900 0.038 0.000 1.242 5118 G CA 0.712 45.861 45.100 0.080 0.000 0.797 5118 G HN 0.627 nan 8.290 nan 0.000 0.863 5119 A N 1.817 124.602 122.820 -0.058 0.000 1.972 5119 A HA 0.021 4.341 4.320 0.000 0.000 0.219 5119 A C 2.630 180.299 177.584 0.143 0.000 1.169 5119 A CA 2.526 54.468 52.037 -0.158 0.000 0.635 5119 A CB -0.683 18.286 19.000 -0.052 0.000 0.810 5119 A HN 0.944 nan 8.150 nan 0.000 0.446 5120 S N -0.081 115.724 115.700 0.175 0.000 2.440 5120 S HA -0.078 4.392 4.470 0.000 0.000 0.238 5120 S C 1.619 176.370 174.600 0.251 0.000 1.010 5120 S CA 1.407 59.749 58.200 0.237 0.000 0.972 5120 S CB -0.631 62.645 63.200 0.126 0.000 0.774 5120 S HN 0.448 nan 8.310 nan 0.000 0.501 5121 L N 0.538 121.898 121.223 0.227 0.000 2.552 5121 L HA 0.110 4.450 4.340 0.000 0.000 0.227 5121 L C 2.050 179.007 176.870 0.146 0.000 1.146 5121 L CA 0.743 55.694 54.840 0.184 0.000 0.858 5121 L CB -0.472 41.690 42.059 0.172 0.000 0.969 5121 L HN 0.493 nan 8.230 nan 0.000 0.451 5122 H N -1.854 117.147 119.070 -0.114 0.000 2.539 5122 H HA 0.067 4.623 4.556 0.000 0.000 0.267 5122 H C 1.011 175.930 175.328 -0.683 0.000 0.982 5122 H CA 0.414 56.230 56.048 -0.388 0.000 1.146 5122 H CB 0.498 29.964 29.762 -0.493 0.000 1.382 5122 H HN 0.345 nan 8.280 nan 0.000 0.577 5123 F N -0.283 119.678 119.950 0.018 0.000 2.747 5123 F HA 0.451 4.978 4.527 0.000 0.000 0.305 5123 F C 0.744 176.445 175.800 -0.165 0.000 1.065 5123 F CA -0.064 57.886 58.000 -0.083 0.000 1.230 5123 F CB 1.150 40.078 39.000 -0.120 0.000 1.027 5123 F HN -0.030 nan 8.300 nan 0.000 0.607 5124 A N 0.584 123.415 122.820 0.019 0.000 2.577 5124 A HA 0.579 4.899 4.320 0.000 0.000 0.297 5124 A C -2.782 174.821 177.584 0.032 0.000 1.060 5124 A CA -1.299 50.694 52.037 -0.072 0.000 0.697 5124 A CB 0.501 19.274 19.000 -0.379 0.000 1.281 5124 A HN -0.167 nan 8.150 nan 0.000 0.402 5125 P HA 0.038 nan 4.420 nan 0.000 0.271 5125 P C 0.730 178.107 177.300 0.129 0.000 1.233 5125 P CA -0.070 63.080 63.100 0.083 0.000 0.795 5125 P CB 0.400 32.150 31.700 0.082 0.000 0.936 5126 M N 0.513 120.178 119.600 0.108 0.000 2.549 5126 M HA -0.108 4.372 4.480 0.000 0.000 0.260 5126 M C 1.374 177.748 176.300 0.123 0.000 1.076 5126 M CA 1.699 57.068 55.300 0.115 0.000 1.090 5126 M CB -0.976 31.677 32.600 0.088 0.000 1.418 5126 M HN 0.237 nan 8.290 nan 0.000 0.486 5127 E N -0.536 119.739 120.200 0.125 0.000 2.107 5127 E HA -0.014 4.336 4.350 0.000 0.000 0.191 5127 E C 0.238 176.913 176.600 0.125 0.000 0.982 5127 E CA 0.530 56.991 56.400 0.102 0.000 0.809 5127 E CB -0.358 29.392 29.700 0.084 0.000 0.756 5127 E HN 0.465 nan 8.360 nan 0.000 0.459 5128 F N 2.907 122.878 119.950 0.034 0.000 2.607 5128 F HA 0.086 4.613 4.527 0.000 0.000 0.374 5128 F C -1.944 173.874 175.800 0.030 0.000 1.104 5128 F CA -2.251 55.769 58.000 0.033 0.000 1.296 5128 F CB 0.447 39.473 39.000 0.043 0.000 1.085 5128 F HN -0.082 nan 8.300 nan 0.000 0.584 5129 P HA 0.244 nan 4.420 nan 0.000 0.288 5129 P C -1.568 175.849 177.300 0.195 0.000 1.267 5129 P CA -0.570 62.516 63.100 -0.023 0.000 0.815 5129 P CB 1.479 33.073 31.700 -0.177 0.000 0.989 5130 A N 3.550 126.464 122.820 0.156 0.000 3.078 5130 A HA 0.336 4.656 4.320 0.000 0.000 0.279 5130 A C 0.078 177.713 177.584 0.086 0.000 1.594 5130 A CA -0.497 51.629 52.037 0.148 0.000 1.301 5130 A CB -0.717 18.336 19.000 0.088 0.000 1.162 5130 A HN 0.447 nan 8.150 nan 0.000 0.585 5131 V N 1.898 121.869 119.914 0.095 0.000 2.532 5131 V HA 0.723 4.843 4.120 0.000 0.000 0.295 5131 V C 0.671 176.809 176.094 0.073 0.000 1.041 5131 V CA -0.179 62.157 62.300 0.060 0.000 0.926 5131 V CB 1.348 33.189 31.823 0.030 0.000 0.992 5131 V HN 0.944 nan 8.190 nan 0.000 0.457 5132 A N 4.888 127.745 122.820 0.062 0.000 2.346 5132 A HA 0.307 4.627 4.320 0.000 0.000 0.252 5132 A C 0.281 177.917 177.584 0.087 0.000 1.089 5132 A CA -0.209 51.865 52.037 0.063 0.000 0.797 5132 A CB 0.164 19.191 19.000 0.045 0.000 1.047 5132 A HN 0.977 nan 8.150 nan 0.000 0.494 5133 D N -0.143 120.308 120.400 0.085 0.000 2.345 5133 D HA 0.048 4.688 4.640 0.000 0.000 0.247 5133 D C 0.605 176.985 176.300 0.132 0.000 1.108 5133 D CA -0.275 53.791 54.000 0.110 0.000 0.894 5133 D CB 0.497 41.350 40.800 0.089 0.000 1.203 5133 D HN 0.364 nan 8.370 nan 0.000 0.430 5134 F N 3.673 123.633 119.950 0.017 0.000 2.075 5134 F HA -0.127 4.400 4.527 0.000 0.000 0.297 5134 F C 2.276 178.081 175.800 0.009 0.000 1.113 5134 F CA 1.962 59.968 58.000 0.010 0.000 1.218 5134 F CB -0.620 38.384 39.000 0.007 0.000 0.984 5134 F HN 0.550 nan 8.300 nan 0.000 0.472 5135 A N -0.859 121.953 122.820 -0.014 0.000 1.978 5135 A HA -0.233 4.087 4.320 0.000 0.000 0.220 5135 A C 2.356 179.861 177.584 -0.132 0.000 1.170 5135 A CA 1.861 53.831 52.037 -0.113 0.000 0.636 5135 A CB -1.670 17.333 19.000 0.004 0.000 0.810 5135 A HN 0.579 nan 8.150 nan 0.000 0.448 5136 C N -1.586 117.673 119.300 -0.069 0.000 2.466 5136 C HA -0.034 4.426 4.460 0.000 0.000 0.278 5136 C C 3.021 177.958 174.990 -0.088 0.000 1.288 5136 C CA 1.407 60.393 59.018 -0.054 0.000 1.722 5136 C CB -1.358 26.381 27.740 -0.001 0.000 2.017 5136 C HN 0.641 nan 8.230 nan 0.000 0.488 5137 T N 0.639 115.124 114.554 -0.115 0.000 2.777 5137 T HA -0.146 4.204 4.350 0.000 0.000 0.266 5137 T C 1.838 176.421 174.700 -0.195 0.000 1.040 5137 T CA 2.111 64.136 62.100 -0.123 0.000 1.141 5137 T CB -0.465 68.345 68.868 -0.096 0.000 0.868 5137 T HN 0.573 nan 8.240 nan 0.000 0.444 5138 T N 2.090 116.437 114.554 -0.344 0.000 2.684 5138 T HA -0.068 4.282 4.350 0.000 0.000 0.267 5138 T C 2.397 176.983 174.700 -0.190 0.000 1.036 5138 T CA 1.241 63.137 62.100 -0.340 0.000 1.148 5138 T CB -0.628 67.937 68.868 -0.505 0.000 0.863 5138 T HN 0.429 nan 8.240 nan 0.000 0.436 5139 A N 1.367 124.093 122.820 -0.156 0.000 1.892 5139 A HA -0.083 4.238 4.320 0.000 0.000 0.218 5139 A C 2.326 179.857 177.584 -0.088 0.000 1.188 5139 A CA 1.501 53.477 52.037 -0.102 0.000 0.631 5139 A CB -0.993 17.959 19.000 -0.080 0.000 0.822 5139 A HN 0.487 nan 8.150 nan 0.000 0.447 5140 L N -0.729 120.442 121.223 -0.085 0.000 1.989 5140 L HA -0.191 4.149 4.340 0.000 0.000 0.211 5140 L C 2.562 179.386 176.870 -0.075 0.000 1.071 5140 L CA 1.410 56.208 54.840 -0.071 0.000 0.749 5140 L CB -0.818 41.207 42.059 -0.057 0.000 0.890 5140 L HN 0.250 nan 8.230 nan 0.000 0.431 5141 V N -0.043 119.821 119.914 -0.084 0.000 2.287 5141 V HA -0.301 3.820 4.120 0.000 0.000 0.248 5141 V C 2.457 178.506 176.094 -0.074 0.000 1.053 5141 V CA 1.939 64.194 62.300 -0.075 0.000 1.027 5141 V CB -0.558 31.217 31.823 -0.079 0.000 0.646 5141 V HN 0.472 nan 8.190 nan 0.000 0.447 5142 E N 0.370 120.522 120.200 -0.081 0.000 2.023 5142 E HA -0.250 4.100 4.350 0.000 0.000 0.196 5142 E C 2.355 178.915 176.600 -0.067 0.000 1.003 5142 E CA 1.449 57.807 56.400 -0.070 0.000 0.809 5142 E CB -0.432 29.225 29.700 -0.071 0.000 0.755 5142 E HN 0.590 nan 8.360 nan 0.000 0.449 5143 A N 1.533 124.310 122.820 -0.071 0.000 1.940 5143 A HA -0.174 4.146 4.320 0.000 0.000 0.219 5143 A C 2.400 179.929 177.584 -0.092 0.000 1.176 5143 A CA 1.824 53.816 52.037 -0.075 0.000 0.631 5143 A CB -0.676 18.279 19.000 -0.074 0.000 0.814 5143 A HN 0.309 nan 8.150 nan 0.000 0.446 5144 A N -0.226 122.538 122.820 -0.093 0.000 1.933 5144 A HA -0.177 4.143 4.320 0.000 0.000 0.218 5144 A C 2.111 179.638 177.584 -0.095 0.000 1.175 5144 A CA 1.832 53.803 52.037 -0.109 0.000 0.628 5144 A CB -0.407 18.539 19.000 -0.091 0.000 0.814 5144 A HN 0.572 nan 8.150 nan 0.000 0.444 5145 K N 0.280 120.636 120.400 -0.073 0.000 2.026 5145 K HA -0.134 4.186 4.320 0.000 0.000 0.208 5145 K C 2.513 179.082 176.600 -0.052 0.000 1.048 5145 K CA 1.683 57.937 56.287 -0.056 0.000 0.929 5145 K CB -0.256 32.217 32.500 -0.046 0.000 0.713 5145 K HN 0.674 nan 8.250 nan 0.000 0.439 5146 S N 1.336 117.002 115.700 -0.056 0.000 2.356 5146 S HA -0.107 4.364 4.470 0.000 0.000 0.223 5146 S C 1.974 176.541 174.600 -0.054 0.000 1.032 5146 S CA 0.925 59.096 58.200 -0.048 0.000 1.005 5146 S CB -0.339 62.832 63.200 -0.047 0.000 0.867 5146 S HN 0.078 nan 8.310 nan 0.000 0.449 5147 I N 2.347 122.864 120.570 -0.088 0.000 2.676 5147 I HA 0.129 4.299 4.170 0.000 0.000 0.259 5147 I C 1.576 177.640 176.117 -0.089 0.000 1.194 5147 I CA 0.974 62.205 61.300 -0.116 0.000 1.473 5147 I CB -2.251 35.612 38.000 -0.229 0.000 1.096 5147 I HN 0.620 nan 8.210 nan 0.000 0.443 5148 G N 2.030 110.786 108.800 -0.074 0.000 3.038 5148 G HA2 0.097 4.057 3.960 0.000 0.000 0.241 5148 G HA3 0.097 4.057 3.960 0.000 0.000 0.241 5148 G C -0.173 174.752 174.900 0.040 0.000 0.968 5148 G CA 0.104 45.196 45.100 -0.014 0.000 0.949 5148 G HN 0.823 nan 8.290 nan 0.000 0.394 5149 A N 1.948 124.776 122.820 0.012 0.000 2.604 5149 A HA 0.903 5.223 4.320 0.000 0.000 0.295 5149 A C 0.141 177.730 177.584 0.008 0.000 1.067 5149 A CA 0.102 52.194 52.037 0.093 0.000 0.683 5149 A CB 1.087 20.092 19.000 0.007 0.000 1.281 5149 A HN 1.488 nan 8.150 nan 0.000 0.407 5150 T N 2.958 117.523 114.554 0.018 0.000 2.840 5150 T HA 0.392 4.742 4.350 0.000 0.000 0.276 5150 T C 0.236 174.833 174.700 -0.172 0.000 0.912 5150 T CA 0.683 62.740 62.100 -0.072 0.000 1.116 5150 T CB -0.681 68.180 68.868 -0.013 0.000 0.895 5150 T HN 0.598 nan 8.240 nan 0.000 0.570 5151 T N 4.299 118.697 114.554 -0.260 0.000 2.902 5151 T HA 0.407 4.757 4.350 0.000 0.000 0.283 5151 T C -0.304 174.099 174.700 -0.495 0.000 1.009 5151 T CA -0.756 61.187 62.100 -0.261 0.000 1.051 5151 T CB 0.869 69.659 68.868 -0.130 0.000 0.999 5151 T HN 0.525 nan 8.240 nan 0.000 0.474 5152 H N 0.603 119.673 119.070 0.000 0.000 2.782 5152 H HA 0.441 4.997 4.556 0.000 0.000 0.347 5152 H C -1.238 174.092 175.328 0.003 0.000 1.038 5152 H CA -0.482 55.571 56.048 0.008 0.000 1.255 5152 H CB 1.719 31.475 29.762 -0.009 0.000 1.623 5152 H HN 0.272 nan 8.280 nan 0.000 0.525 5153 V N 2.868 122.851 119.914 0.115 0.000 2.357 5153 V HA 0.687 4.807 4.120 0.000 0.000 0.284 5153 V C 0.554 176.689 176.094 0.068 0.000 1.018 5153 V CA -0.191 62.149 62.300 0.067 0.000 0.841 5153 V CB 1.169 33.016 31.823 0.039 0.000 0.991 5153 V HN 1.030 nan 8.190 nan 0.000 0.437 5154 G N 3.293 112.123 108.800 0.049 0.000 2.500 5154 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 5154 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 5154 G C -1.307 173.600 174.900 0.012 0.000 1.242 5154 G CA -0.490 44.632 45.100 0.036 0.000 0.859 5154 G HN 0.398 nan 8.290 nan 0.000 0.481 5155 V N 0.809 120.722 119.914 -0.002 0.000 2.546 5155 V HA 0.597 4.717 4.120 0.000 0.000 0.284 5155 V C 0.222 176.278 176.094 -0.063 0.000 1.050 5155 V CA 0.029 62.312 62.300 -0.030 0.000 0.981 5155 V CB 1.244 33.047 31.823 -0.033 0.000 0.990 5155 V HN 0.705 nan 8.190 nan 0.000 0.474 5156 T N 3.645 118.151 114.554 -0.079 0.000 2.863 5156 T HA 0.647 4.997 4.350 0.000 0.000 0.285 5156 T C -0.132 174.477 174.700 -0.153 0.000 1.009 5156 T CA -0.292 61.748 62.100 -0.101 0.000 0.989 5156 T CB 1.651 70.487 68.868 -0.053 0.000 1.004 5156 T HN 0.902 nan 8.240 nan 0.000 0.455 5157 A N 2.275 124.973 122.820 -0.204 0.000 2.276 5157 A HA 0.620 4.940 4.320 0.000 0.000 0.300 5157 A C 0.377 177.937 177.584 -0.040 0.000 1.235 5157 A CA -0.414 51.476 52.037 -0.245 0.000 0.867 5157 A CB 0.375 19.135 19.000 -0.401 0.000 1.137 5157 A HN 0.627 nan 8.150 nan 0.000 0.527 5158 S N 2.002 117.671 115.700 -0.052 0.000 2.420 5158 S HA 0.502 4.972 4.470 0.000 0.000 0.313 5158 S C 0.053 174.658 174.600 0.008 0.000 1.079 5158 S CA -0.301 57.896 58.200 -0.005 0.000 1.104 5158 S CB 0.347 63.541 63.200 -0.011 0.000 0.969 5158 S HN 0.905 nan 8.310 nan 0.000 0.471 5159 S N 3.186 118.883 115.700 -0.006 0.000 2.509 5159 S HA 0.356 4.826 4.470 0.000 0.000 0.297 5159 S C 0.418 174.994 174.600 -0.041 0.000 1.118 5159 S CA -0.646 57.526 58.200 -0.046 0.000 1.074 5159 S CB 1.171 64.258 63.200 -0.188 0.000 1.038 5159 S HN 0.723 nan 8.310 nan 0.000 0.498 5160 D N 1.741 122.126 120.400 -0.024 0.000 2.347 5160 D HA 0.106 4.746 4.640 0.000 0.000 0.215 5160 D C 0.790 177.075 176.300 -0.024 0.000 0.976 5160 D CA 0.897 54.893 54.000 -0.007 0.000 0.884 5160 D CB 0.238 41.054 40.800 0.026 0.000 0.915 5160 D HN 0.706 nan 8.370 nan 0.000 0.526 5161 T N -3.810 110.692 114.554 -0.086 0.000 2.916 5161 T HA 0.310 4.660 4.350 0.000 0.000 0.292 5161 T C 0.348 174.990 174.700 -0.096 0.000 1.055 5161 T CA -0.886 61.180 62.100 -0.056 0.000 1.009 5161 T CB 1.287 70.106 68.868 -0.083 0.000 1.118 5161 T HN -0.095 nan 8.240 nan 0.000 0.497 5162 F N -0.021 119.819 119.950 -0.183 0.000 2.698 5162 F HA 0.273 4.800 4.527 0.000 0.000 0.295 5162 F C 0.811 176.293 175.800 -0.530 0.000 1.124 5162 F CA 0.379 58.163 58.000 -0.360 0.000 1.426 5162 F CB 0.086 38.848 39.000 -0.396 0.000 1.120 5162 F HN 0.670 nan 8.300 nan 0.000 0.583 5163 Y N 0.599 120.824 120.300 -0.125 0.000 2.453 5163 Y HA 0.190 4.740 4.550 0.000 0.000 0.273 5163 Y C -0.569 175.140 175.900 -0.319 0.000 1.130 5163 Y CA 0.418 58.401 58.100 -0.196 0.000 1.271 5163 Y CB -1.696 36.741 38.460 -0.038 0.000 1.253 5163 Y HN -0.204 nan 8.280 nan 0.000 0.512 5164 P HA -0.030 nan 4.420 nan 0.000 0.220 5164 P C 1.503 178.453 177.300 -0.583 0.000 1.152 5164 P CA 1.995 64.926 63.100 -0.282 0.000 0.812 5164 P CB -0.022 31.581 31.700 -0.162 0.000 0.792 5165 G N 0.177 108.502 108.800 -0.792 0.000 2.471 5165 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 5165 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 5165 G C 1.408 175.801 174.900 -0.845 0.000 1.125 5165 G CA 0.310 44.640 45.100 -1.283 0.000 0.775 5165 G HN 0.366 nan 8.290 nan 0.000 0.548 5166 Q N -0.495 118.829 119.800 -0.793 0.000 2.188 5166 Q HA 0.193 4.533 4.340 0.000 0.000 0.212 5166 Q C -0.084 175.606 176.000 -0.517 0.000 0.846 5166 Q CA -0.299 54.826 55.803 -1.129 0.000 0.989 5166 Q CB 0.456 28.506 28.738 -1.148 0.000 1.114 5166 Q HN 0.593 nan 8.270 nan 0.000 0.488 5167 E N 1.784 121.788 120.200 -0.327 0.000 2.183 5167 E HA -0.248 4.102 4.350 0.000 0.000 0.196 5167 E C -0.946 175.531 176.600 -0.205 0.000 1.364 5167 E CA 0.195 56.480 56.400 -0.191 0.000 0.700 5167 E CB -0.267 29.477 29.700 0.073 0.000 1.106 5167 E HN 0.307 nan 8.360 nan 0.000 0.347 5168 R N 0.198 120.529 120.500 -0.281 0.000 2.428 5168 R HA 0.260 4.600 4.340 0.000 0.000 0.294 5168 R C 0.230 176.400 176.300 -0.217 0.000 1.000 5168 R CA -0.325 55.699 56.100 -0.126 0.000 0.960 5168 R CB 0.603 30.855 30.300 -0.080 0.000 1.076 5168 R HN 0.232 nan 8.270 nan 0.000 0.475 5169 Y N -0.172 120.167 120.300 0.064 0.000 2.535 5169 Y HA -0.016 4.534 4.550 0.000 0.000 0.266 5169 Y C 0.651 176.587 175.900 0.060 0.000 1.088 5169 Y CA -0.188 57.946 58.100 0.057 0.000 1.285 5169 Y CB 0.460 38.942 38.460 0.037 0.000 1.166 5169 Y HN 0.564 nan 8.280 nan 0.000 0.525 5170 D N 1.462 121.985 120.400 0.206 0.000 2.662 5170 D HA 0.044 4.684 4.640 0.000 0.000 0.228 5170 D C 0.272 176.640 176.300 0.113 0.000 1.093 5170 D CA 0.239 54.326 54.000 0.146 0.000 1.075 5170 D CB -0.709 40.177 40.800 0.144 0.000 1.122 5170 D HN 0.245 nan 8.370 nan 0.000 0.475 5171 T N -3.516 111.071 114.554 0.055 0.000 2.773 5171 T HA 0.263 4.613 4.350 0.000 0.000 0.278 5171 T C 0.825 175.527 174.700 0.003 0.000 1.011 5171 T CA -0.971 61.106 62.100 -0.038 0.000 1.014 5171 T CB 0.669 69.482 68.868 -0.092 0.000 1.293 5171 T HN 0.082 nan 8.240 nan 0.000 0.554 5172 Y N 1.339 121.571 120.300 -0.113 0.000 2.145 5172 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 5172 Y C 2.786 178.666 175.900 -0.032 0.000 1.145 5172 Y CA 2.706 60.766 58.100 -0.068 0.000 1.148 5172 Y CB -0.324 38.087 38.460 -0.081 0.000 0.981 5172 Y HN 0.732 nan 8.280 nan 0.000 0.507 5173 S N -1.273 114.441 115.700 0.023 0.000 2.458 5173 S HA 0.159 4.629 4.470 0.000 0.000 0.223 5173 S C 1.921 176.505 174.600 -0.026 0.000 1.019 5173 S CA 0.540 58.719 58.200 -0.035 0.000 0.937 5173 S CB -0.442 62.803 63.200 0.076 0.000 0.788 5173 S HN 0.902 nan 8.310 nan 0.000 0.511 5174 G N 2.274 111.082 108.800 0.014 0.000 2.196 5174 G HA2 -0.356 3.604 3.960 0.000 0.000 0.268 5174 G HA3 -0.356 3.604 3.960 0.000 0.000 0.268 5174 G C 0.107 175.117 174.900 0.182 0.000 0.975 5174 G CA 0.648 45.802 45.100 0.090 0.000 0.648 5174 G HN 1.012 nan 8.290 nan 0.000 0.538 5175 R N -1.276 119.286 120.500 0.103 0.000 2.828 5175 R HA 0.829 5.169 4.340 0.000 0.000 0.264 5175 R C -1.069 175.246 176.300 0.025 0.000 1.022 5175 R CA -0.934 55.246 56.100 0.133 0.000 1.021 5175 R CB 2.099 32.456 30.300 0.096 0.000 1.163 5175 R HN 0.245 nan 8.270 nan 0.000 0.494 5176 V N 2.056 122.006 119.914 0.060 0.000 2.638 5176 V HA 0.237 4.357 4.120 0.000 0.000 0.306 5176 V C -0.307 175.847 176.094 0.100 0.000 1.052 5176 V CA -1.041 61.256 62.300 -0.006 0.000 0.885 5176 V CB 1.901 33.634 31.823 -0.150 0.000 0.999 5176 V HN 0.671 nan 8.190 nan 0.000 0.424 5177 V N 5.946 125.936 119.914 0.127 0.000 2.763 5177 V HA 0.113 4.233 4.120 0.000 0.000 0.306 5177 V C 1.817 177.980 176.094 0.116 0.000 1.059 5177 V CA 0.710 63.088 62.300 0.130 0.000 1.138 5177 V CB 0.889 32.806 31.823 0.156 0.000 0.940 5177 V HN 0.953 nan 8.190 nan 0.000 0.489 5178 R N 3.828 124.366 120.500 0.063 0.000 2.224 5178 R HA -0.315 4.025 4.340 0.000 0.000 0.255 5178 R C 2.216 178.499 176.300 -0.028 0.000 1.130 5178 R CA 2.920 59.034 56.100 0.024 0.000 0.957 5178 R CB -0.441 29.862 30.300 0.005 0.000 0.907 5178 R HN 0.869 nan 8.270 nan 0.000 0.446 5179 R N -0.589 119.853 120.500 -0.097 0.000 2.103 5179 R HA -0.168 4.172 4.340 0.000 0.000 0.242 5179 R C 1.609 177.672 176.300 -0.395 0.000 1.142 5179 R CA 2.350 58.270 56.100 -0.300 0.000 0.960 5179 R CB -0.397 29.611 30.300 -0.486 0.000 0.858 5179 R HN 0.377 nan 8.270 nan 0.000 0.439 5180 F N 0.259 120.227 119.950 0.031 0.000 2.727 5180 F HA 0.306 4.833 4.527 0.000 0.000 0.302 5180 F C 0.484 176.295 175.800 0.019 0.000 1.097 5180 F CA -0.389 57.630 58.000 0.032 0.000 1.330 5180 F CB 0.284 39.303 39.000 0.032 0.000 1.084 5180 F HN -0.188 nan 8.300 nan 0.000 0.578 5181 K N 0.978 121.467 120.400 0.148 0.000 2.402 5181 K HA 0.230 4.550 4.320 0.000 0.000 0.285 5181 K C 1.056 177.708 176.600 0.087 0.000 1.054 5181 K CA 0.707 57.084 56.287 0.150 0.000 1.001 5181 K CB 0.066 32.635 32.500 0.116 0.000 0.946 5181 K HN 0.378 nan 8.250 nan 0.000 0.473 5182 G N 2.503 111.374 108.800 0.118 0.000 2.176 5182 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 5182 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 5182 G C 0.658 175.528 174.900 -0.049 0.000 1.024 5182 G CA 0.789 45.913 45.100 0.041 0.000 0.755 5182 G HN 0.707 nan 8.290 nan 0.000 0.507 5183 S N -1.308 114.374 115.700 -0.031 0.000 2.446 5183 S HA 0.148 4.618 4.470 0.000 0.000 0.225 5183 S C 2.208 176.599 174.600 -0.348 0.000 1.016 5183 S CA 1.276 59.319 58.200 -0.261 0.000 0.943 5183 S CB -0.122 63.055 63.200 -0.039 0.000 0.786 5183 S HN 0.711 nan 8.310 nan 0.000 0.508 5184 M N 1.923 121.551 119.600 0.046 0.000 2.099 5184 M HA -0.074 4.406 4.480 0.000 0.000 0.262 5184 M C 2.042 178.364 176.300 0.037 0.000 1.067 5184 M CA 1.851 57.257 55.300 0.176 0.000 1.124 5184 M CB -0.334 32.431 32.600 0.276 0.000 1.353 5184 M HN 0.319 nan 8.290 nan 0.000 0.410 5185 E N 0.209 120.410 120.200 0.002 0.000 2.118 5185 E HA -0.244 4.106 4.350 0.000 0.000 0.195 5185 E C 1.836 178.403 176.600 -0.055 0.000 0.992 5185 E CA 1.782 58.175 56.400 -0.012 0.000 0.804 5185 E CB -0.317 29.373 29.700 -0.015 0.000 0.741 5185 E HN 0.701 nan 8.360 nan 0.000 0.458 5186 E N 0.326 120.425 120.200 -0.168 0.000 2.028 5186 E HA -0.168 4.182 4.350 0.000 0.000 0.191 5186 E C 1.940 178.474 176.600 -0.110 0.000 0.988 5186 E CA 1.099 57.356 56.400 -0.239 0.000 0.799 5186 E CB -0.260 29.146 29.700 -0.490 0.000 0.755 5186 E HN 0.407 nan 8.360 nan 0.000 0.447 5187 W N 1.657 122.963 121.300 0.009 0.000 2.338 5187 W HA -0.219 4.441 4.660 0.000 0.000 0.304 5187 W C 2.648 179.133 176.519 -0.057 0.000 1.212 5187 W CA 0.571 57.896 57.345 -0.035 0.000 1.264 5187 W CB -0.141 29.259 29.460 -0.099 0.000 1.142 5187 W HN 0.206 nan 8.180 nan 0.000 0.512 5188 Q N 0.777 120.672 119.800 0.158 0.000 2.030 5188 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 5188 Q C 2.391 178.431 176.000 0.066 0.000 0.986 5188 Q CA 2.161 58.010 55.803 0.075 0.000 0.843 5188 Q CB -0.482 28.281 28.738 0.042 0.000 0.904 5188 Q HN 0.224 nan 8.270 nan 0.000 0.420 5189 A N 0.284 123.133 122.820 0.048 0.000 2.070 5189 A HA -0.116 4.204 4.320 0.000 0.000 0.220 5189 A C 1.740 179.355 177.584 0.052 0.000 1.159 5189 A CA 1.272 53.329 52.037 0.034 0.000 0.656 5189 A CB -0.363 18.642 19.000 0.009 0.000 0.800 5189 A HN 0.485 nan 8.150 nan 0.000 0.453 5190 M N -1.057 118.598 119.600 0.092 0.000 2.505 5190 M HA 0.197 4.677 4.480 0.000 0.000 0.230 5190 M C 1.214 177.568 176.300 0.091 0.000 1.153 5190 M CA 0.605 55.970 55.300 0.108 0.000 0.997 5190 M CB 0.135 32.848 32.600 0.188 0.000 1.606 5190 M HN 0.562 nan 8.290 nan 0.000 0.481 5191 G N 1.188 110.033 108.800 0.075 0.000 2.160 5191 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 5191 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 5191 G C 0.030 174.956 174.900 0.043 0.000 1.008 5191 G CA -0.178 44.957 45.100 0.059 0.000 0.724 5191 G HN 0.352 nan 8.290 nan 0.000 0.514 5192 V N 1.192 121.131 119.914 0.042 0.000 2.637 5192 V HA 0.282 4.402 4.120 0.000 0.000 0.296 5192 V C 1.797 177.852 176.094 -0.064 0.000 1.046 5192 V CA 0.761 63.045 62.300 -0.027 0.000 1.066 5192 V CB 1.362 33.148 31.823 -0.061 0.000 0.968 5192 V HN 0.391 nan 8.190 nan 0.000 0.483 5193 M N 3.025 122.573 119.600 -0.087 0.000 2.216 5193 M HA 0.102 4.582 4.480 0.000 0.000 0.264 5193 M C 0.650 176.862 176.300 -0.148 0.000 1.080 5193 M CA 1.145 56.379 55.300 -0.110 0.000 1.153 5193 M CB -0.049 32.501 32.600 -0.084 0.000 1.356 5193 M HN 0.928 nan 8.290 nan 0.000 0.432 5194 N N -1.694 116.909 118.700 -0.162 0.000 3.039 5194 N HA 0.217 4.957 4.740 0.000 0.000 0.257 5194 N C -1.897 173.512 175.510 -0.168 0.000 1.497 5194 N CA -0.643 52.315 53.050 -0.153 0.000 0.861 5194 N CB 1.287 39.736 38.487 -0.063 0.000 1.479 5194 N HN -0.103 nan 8.380 nan 0.000 0.547 5195 Y N -0.209 120.049 120.300 -0.069 0.000 2.341 5195 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 5195 Y C 0.045 175.899 175.900 -0.076 0.000 0.965 5195 Y CA -0.444 57.601 58.100 -0.092 0.000 1.108 5195 Y CB 1.439 39.830 38.460 -0.115 0.000 1.180 5195 Y HN 0.764 nan 8.280 nan 0.000 0.458 5196 E N 0.444 120.711 120.200 0.111 0.000 2.442 5196 E HA 0.593 4.943 4.350 0.000 0.000 0.271 5196 E C -1.113 175.506 176.600 0.033 0.000 1.002 5196 E CA -0.776 55.658 56.400 0.057 0.000 0.864 5196 E CB 1.392 31.115 29.700 0.039 0.000 1.573 5196 E HN 0.435 nan 8.360 nan 0.000 0.456 5197 M N -0.210 119.408 119.600 0.029 0.000 2.504 5197 M HA 0.337 4.817 4.480 0.000 0.000 0.370 5197 M C -0.354 175.952 176.300 0.010 0.000 1.110 5197 M CA 0.169 55.479 55.300 0.017 0.000 0.938 5197 M CB 0.664 33.281 32.600 0.028 0.000 1.460 5197 M HN 0.542 nan 8.290 nan 0.000 0.535 5198 E N -0.935 119.270 120.200 0.007 0.000 2.576 5198 E HA 0.061 4.411 4.350 0.000 0.000 0.214 5198 E C 1.779 178.372 176.600 -0.012 0.000 0.859 5198 E CA 0.604 57.003 56.400 -0.001 0.000 1.399 5198 E CB 0.330 30.032 29.700 0.002 0.000 1.374 5198 E HN 0.306 nan 8.360 nan 0.000 0.718 5199 S N 1.267 116.963 115.700 -0.007 0.000 2.359 5199 S HA -0.215 4.255 4.470 0.000 0.000 0.224 5199 S C 2.287 176.877 174.600 -0.017 0.000 1.035 5199 S CA 1.241 59.434 58.200 -0.012 0.000 1.018 5199 S CB -0.578 62.618 63.200 -0.006 0.000 0.876 5199 S HN 0.244 nan 8.310 nan 0.000 0.448 5200 A N 1.647 124.462 122.820 -0.009 0.000 1.917 5200 A HA -0.105 4.215 4.320 0.000 0.000 0.219 5200 A C 2.450 180.031 177.584 -0.006 0.000 1.182 5200 A CA 2.379 54.418 52.037 0.003 0.000 0.633 5200 A CB -1.692 17.317 19.000 0.014 0.000 0.819 5200 A HN 0.614 nan 8.150 nan 0.000 0.448 5201 T N -0.381 114.159 114.554 -0.022 0.000 2.809 5201 T HA -0.041 4.309 4.350 0.000 0.000 0.260 5201 T C 1.854 176.460 174.700 -0.157 0.000 1.039 5201 T CA 1.233 63.299 62.100 -0.057 0.000 1.141 5201 T CB -0.367 68.480 68.868 -0.035 0.000 0.869 5201 T HN 0.336 nan 8.240 nan 0.000 0.437 5202 L N 1.351 122.497 121.223 -0.129 0.000 1.970 5202 L HA -0.046 4.294 4.340 0.000 0.000 0.212 5202 L C 2.094 178.862 176.870 -0.170 0.000 1.071 5202 L CA 1.761 56.495 54.840 -0.176 0.000 0.751 5202 L CB -1.118 40.879 42.059 -0.103 0.000 0.889 5202 L HN 0.099 nan 8.230 nan 0.000 0.432 5203 L N -0.429 120.745 121.223 -0.082 0.000 2.012 5203 L HA -0.207 4.133 4.340 0.000 0.000 0.210 5203 L C 2.547 179.402 176.870 -0.025 0.000 1.073 5203 L CA 2.345 57.167 54.840 -0.031 0.000 0.748 5203 L CB -1.653 40.413 42.059 0.011 0.000 0.891 5203 L HN 0.366 nan 8.230 nan 0.000 0.431 5204 T N -0.059 114.472 114.554 -0.039 0.000 2.674 5204 T HA -0.246 4.104 4.350 0.000 0.000 0.265 5204 T C 1.839 176.408 174.700 -0.219 0.000 1.039 5204 T CA 1.940 64.018 62.100 -0.036 0.000 1.150 5204 T CB -0.265 68.606 68.868 0.004 0.000 0.864 5204 T HN 0.492 nan 8.240 nan 0.000 0.427 5205 M N 0.234 119.575 119.600 -0.432 0.000 2.213 5205 M HA -0.055 4.425 4.480 0.000 0.000 0.263 5205 M C 2.214 178.236 176.300 -0.464 0.000 1.062 5205 M CA 1.622 56.440 55.300 -0.802 0.000 1.105 5205 M CB -1.044 30.596 32.600 -1.599 0.000 1.385 5205 M HN 0.218 nan 8.290 nan 0.000 0.417 5206 C N 1.231 120.350 119.300 -0.303 0.000 2.486 5206 C HA 0.204 4.664 4.460 0.000 0.000 0.279 5206 C C 3.284 178.248 174.990 -0.044 0.000 1.302 5206 C CA 0.819 59.742 59.018 -0.158 0.000 1.720 5206 C CB -1.101 26.582 27.740 -0.095 0.000 2.030 5206 C HN 0.768 nan 8.230 nan 0.000 0.490 5207 A N 1.194 124.019 122.820 0.008 0.000 1.978 5207 A HA -0.152 4.168 4.320 0.000 0.000 0.220 5207 A C 2.096 179.782 177.584 0.169 0.000 1.170 5207 A CA 2.279 54.406 52.037 0.149 0.000 0.636 5207 A CB -0.613 18.572 19.000 0.308 0.000 0.810 5207 A HN 0.715 nan 8.150 nan 0.000 0.448 5208 S N -2.169 113.485 115.700 -0.076 0.000 2.572 5208 S HA 0.283 4.753 4.470 0.000 0.000 0.228 5208 S C 0.665 175.223 174.600 -0.070 0.000 0.963 5208 S CA -0.007 58.079 58.200 -0.190 0.000 0.939 5208 S CB 0.189 62.988 63.200 -0.668 0.000 0.804 5208 S HN 0.594 nan 8.310 nan 0.000 0.480 5209 Q N 0.525 120.305 119.800 -0.033 0.000 2.063 5209 Q HA 0.334 4.674 4.340 0.000 0.000 0.245 5209 Q C 0.510 176.525 176.000 0.025 0.000 0.828 5209 Q CA -0.058 55.743 55.803 -0.003 0.000 1.089 5209 Q CB 0.912 29.635 28.738 -0.026 0.000 1.232 5209 Q HN 0.637 nan 8.270 nan 0.000 0.445 5210 G N 1.448 110.275 108.800 0.045 0.000 2.283 5210 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 5210 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 5210 G C -0.173 174.768 174.900 0.069 0.000 1.029 5210 G CA 0.531 45.666 45.100 0.058 0.000 0.840 5210 G HN 0.296 nan 8.290 nan 0.000 0.505 5211 L N -0.996 120.271 121.223 0.074 0.000 2.342 5211 L HA 0.641 4.981 4.340 0.000 0.000 0.271 5211 L C 0.828 177.775 176.870 0.129 0.000 1.008 5211 L CA -1.192 53.724 54.840 0.126 0.000 0.818 5211 L CB 1.641 43.799 42.059 0.165 0.000 1.296 5211 L HN 0.059 nan 8.230 nan 0.000 0.427 5212 R N 1.617 122.208 120.500 0.152 0.000 2.349 5212 R HA 0.782 5.122 4.340 0.000 0.000 0.299 5212 R C -0.743 175.660 176.300 0.171 0.000 1.027 5212 R CA -0.514 55.661 56.100 0.125 0.000 0.958 5212 R CB 1.661 32.009 30.300 0.079 0.000 1.047 5212 R HN 0.697 nan 8.270 nan 0.000 0.468 5213 A N 1.318 124.212 122.820 0.122 0.000 2.475 5213 A HA 0.788 5.108 4.320 0.000 0.000 0.301 5213 A C -0.769 176.858 177.584 0.072 0.000 1.059 5213 A CA -0.655 51.454 52.037 0.120 0.000 0.710 5213 A CB 2.219 21.266 19.000 0.079 0.000 1.288 5213 A HN 0.760 nan 8.150 nan 0.000 0.408 5214 G N -0.221 108.617 108.800 0.064 0.000 2.574 5214 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 5214 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 5214 G C -1.233 173.685 174.900 0.030 0.000 1.298 5214 G CA -0.556 44.564 45.100 0.032 0.000 0.952 5214 G HN 1.134 nan 8.290 nan 0.000 0.477 5215 M N 2.227 121.836 119.600 0.016 0.000 2.183 5215 M HA 0.638 5.118 4.480 0.000 0.000 0.277 5215 M C -1.722 174.582 176.300 0.007 0.000 0.995 5215 M CA -0.852 54.456 55.300 0.014 0.000 0.969 5215 M CB 1.615 34.222 32.600 0.013 0.000 1.659 5215 M HN 0.700 nan 8.290 nan 0.000 0.462 5216 V N 4.125 124.042 119.914 0.006 0.000 2.914 5216 V HA 1.071 5.191 4.120 0.000 0.000 0.314 5216 V C -1.585 174.514 176.094 0.009 0.000 1.084 5216 V CA 0.153 62.455 62.300 0.002 0.000 0.963 5216 V CB 1.992 33.809 31.823 -0.009 0.000 1.025 5216 V HN 1.248 nan 8.190 nan 0.000 0.432 5217 A N 3.300 126.128 122.820 0.014 0.000 2.566 5217 A HA 0.817 5.137 4.320 0.000 0.000 0.297 5217 A C -0.356 177.245 177.584 0.029 0.000 1.059 5217 A CA -0.079 51.971 52.037 0.020 0.000 0.691 5217 A CB 1.491 20.503 19.000 0.021 0.000 1.282 5217 A HN 1.679 nan 8.150 nan 0.000 0.401 5218 G N 0.327 109.146 108.800 0.033 0.000 2.356 5218 G HA2 0.540 4.500 3.960 0.000 0.000 0.298 5218 G HA3 0.540 4.500 3.960 0.000 0.000 0.298 5218 G C -0.337 174.586 174.900 0.037 0.000 1.145 5218 G CA -0.369 44.757 45.100 0.044 0.000 0.850 5218 G HN 1.105 nan 8.290 nan 0.000 0.487 5219 V N 3.559 123.496 119.914 0.038 0.000 2.455 5219 V HA 0.134 4.254 4.120 0.000 0.000 0.273 5219 V C 1.313 177.422 176.094 0.024 0.000 1.045 5219 V CA -0.108 62.208 62.300 0.026 0.000 0.976 5219 V CB 0.814 32.648 31.823 0.018 0.000 0.993 5219 V HN 0.773 nan 8.190 nan 0.000 0.475 5220 I N 2.865 123.451 120.570 0.026 0.000 4.057 5220 I HA 0.555 4.725 4.170 0.000 0.000 0.334 5220 I C 0.242 176.374 176.117 0.026 0.000 1.308 5220 I CA 0.206 61.521 61.300 0.026 0.000 1.125 5220 I CB 0.985 39.004 38.000 0.032 0.000 1.034 5220 I HN 0.435 nan 8.210 nan 0.000 0.401 5221 V N 1.153 121.081 119.914 0.023 0.000 3.108 5221 V HA 0.376 4.496 4.120 0.000 0.000 0.287 5221 V C -1.984 174.116 176.094 0.010 0.000 1.436 5221 V CA -0.635 61.677 62.300 0.020 0.000 1.001 5221 V CB 2.270 34.111 31.823 0.030 0.000 1.141 5221 V HN 0.370 nan 8.190 nan 0.000 0.443 5222 N N 4.744 123.447 118.700 0.005 0.000 2.446 5222 N HA 0.389 5.129 4.740 0.000 0.000 0.265 5222 N C 0.473 175.988 175.510 0.009 0.000 0.975 5222 N CA -0.628 52.419 53.050 -0.005 0.000 0.928 5222 N CB 1.710 40.187 38.487 -0.015 0.000 1.160 5222 N HN 0.639 nan 8.380 nan 0.000 0.495 5223 R N 1.600 122.109 120.500 0.015 0.000 2.395 5223 R HA -0.018 4.322 4.340 0.000 0.000 0.202 5223 R C 0.573 176.893 176.300 0.035 0.000 1.088 5223 R CA 0.619 56.740 56.100 0.035 0.000 1.090 5223 R CB -0.802 29.539 30.300 0.068 0.000 0.876 5223 R HN 0.728 nan 8.270 nan 0.000 0.477 5224 T N -5.651 108.915 114.554 0.021 0.000 3.326 5224 T HA 0.211 4.561 4.350 0.000 0.000 0.302 5224 T C 0.491 175.201 174.700 0.016 0.000 0.908 5224 T CA -0.442 61.671 62.100 0.021 0.000 0.933 5224 T CB 0.616 69.496 68.868 0.020 0.000 1.194 5224 T HN -0.025 nan 8.240 nan 0.000 0.585 5239 S N -0.031 115.689 115.700 0.033 0.000 2.428 5239 S HA -0.237 4.233 4.470 0.000 0.000 0.240 5239 S C 1.361 176.026 174.600 0.109 0.000 1.036 5239 S CA 1.806 60.032 58.200 0.045 0.000 1.009 5239 S CB -0.472 62.746 63.200 0.031 0.000 0.803 5239 S HN 0.340 nan 8.310 nan 0.000 0.486 5240 H N 0.902 119.962 119.070 -0.018 0.000 2.266 5240 H HA 0.275 4.831 4.556 0.000 0.000 0.308 5240 H C 2.250 177.568 175.328 -0.017 0.000 1.057 5240 H CA 1.488 57.526 56.048 -0.017 0.000 1.330 5240 H CB -0.866 28.888 29.762 -0.013 0.000 1.400 5240 H HN 0.296 nan 8.280 nan 0.000 0.503 5241 A N 0.046 122.912 122.820 0.077 0.000 2.024 5241 A HA -0.126 4.194 4.320 0.000 0.000 0.220 5241 A C 2.628 180.202 177.584 -0.018 0.000 1.164 5241 A CA 1.666 53.702 52.037 -0.001 0.000 0.643 5241 A CB -0.891 18.122 19.000 0.023 0.000 0.806 5241 A HN 0.296 nan 8.150 nan 0.000 0.451 5242 V N -0.171 119.743 119.914 -0.000 0.000 2.307 5242 V HA -0.247 3.873 4.120 0.000 0.000 0.245 5242 V C 2.424 178.501 176.094 -0.029 0.000 1.045 5242 V CA 2.289 64.581 62.300 -0.014 0.000 1.024 5242 V CB -0.591 31.226 31.823 -0.010 0.000 0.651 5242 V HN 0.551 nan 8.190 nan 0.000 0.449 5243 K N -0.190 120.191 120.400 -0.031 0.000 2.103 5243 K HA -0.126 4.194 4.320 0.000 0.000 0.207 5243 K C 2.013 178.570 176.600 -0.072 0.000 1.048 5243 K CA 1.604 57.863 56.287 -0.047 0.000 0.930 5243 K CB -0.291 32.181 32.500 -0.045 0.000 0.716 5243 K HN 0.409 nan 8.250 nan 0.000 0.444 5244 I N 0.192 120.702 120.570 -0.100 0.000 2.252 5244 I HA -0.244 3.926 4.170 0.000 0.000 0.245 5244 I C 2.337 178.415 176.117 -0.065 0.000 1.102 5244 I CA 0.868 62.108 61.300 -0.101 0.000 1.385 5244 I CB -0.258 37.668 38.000 -0.123 0.000 1.064 5244 I HN 0.002 nan 8.210 nan 0.000 0.414 5245 V N 0.473 120.358 119.914 -0.048 0.000 2.515 5245 V HA -0.173 3.947 4.120 0.000 0.000 0.250 5245 V C 2.326 178.401 176.094 -0.033 0.000 1.058 5245 V CA 1.481 63.760 62.300 -0.034 0.000 1.064 5245 V CB 0.192 32.004 31.823 -0.019 0.000 0.675 5245 V HN 0.204 nan 8.190 nan 0.000 0.461 5246 V N 0.087 119.980 119.914 -0.035 0.000 2.379 5246 V HA -0.172 3.948 4.120 0.000 0.000 0.245 5246 V C 2.512 178.586 176.094 -0.034 0.000 1.044 5246 V CA 2.172 64.453 62.300 -0.032 0.000 1.036 5246 V CB -0.604 31.200 31.823 -0.031 0.000 0.664 5246 V HN 0.663 nan 8.190 nan 0.000 0.453 5247 E N 1.063 121.238 120.200 -0.042 0.000 2.077 5247 E HA -0.167 4.183 4.350 0.000 0.000 0.193 5247 E C 2.094 178.668 176.600 -0.044 0.000 0.989 5247 E CA 1.713 58.087 56.400 -0.044 0.000 0.800 5247 E CB -0.482 29.186 29.700 -0.054 0.000 0.746 5247 E HN 0.493 nan 8.360 nan 0.000 0.452 5248 A N 0.644 123.436 122.820 -0.047 0.000 1.969 5248 A HA 0.016 4.336 4.320 0.000 0.000 0.218 5248 A C 2.410 179.970 177.584 -0.041 0.000 1.169 5248 A CA 1.833 53.842 52.037 -0.048 0.000 0.635 5248 A CB -0.883 18.088 19.000 -0.049 0.000 0.810 5248 A HN 0.381 nan 8.150 nan 0.000 0.445 5249 A N 0.944 123.743 122.820 -0.036 0.000 1.933 5249 A HA -0.176 4.144 4.320 0.000 0.000 0.218 5249 A C 2.209 179.773 177.584 -0.034 0.000 1.175 5249 A CA 1.615 53.631 52.037 -0.035 0.000 0.628 5249 A CB -0.524 18.458 19.000 -0.031 0.000 0.814 5249 A HN 0.722 nan 8.150 nan 0.000 0.444 5250 R N -0.579 119.903 120.500 -0.031 0.000 2.189 5250 R HA -0.007 4.333 4.340 0.000 0.000 0.223 5250 R C 1.658 177.941 176.300 -0.028 0.000 1.092 5250 R CA 1.294 57.377 56.100 -0.027 0.000 0.989 5250 R CB -0.344 29.941 30.300 -0.025 0.000 0.876 5250 R HN 0.406 nan 8.270 nan 0.000 0.457 5251 R N 0.448 120.928 120.500 -0.033 0.000 2.299 5251 R HA 0.158 4.498 4.340 0.000 0.000 0.197 5251 R C 1.135 177.415 176.300 -0.033 0.000 0.971 5251 R CA 0.522 56.602 56.100 -0.034 0.000 1.030 5251 R CB 0.156 30.430 30.300 -0.042 0.000 0.932 5251 R HN 0.277 nan 8.270 nan 0.000 0.477 5252 L N -0.274 120.929 121.223 -0.033 0.000 2.966 5252 L HA 0.173 4.513 4.340 0.000 0.000 0.262 5252 L C -0.038 176.814 176.870 -0.030 0.000 1.165 5252 L CA -0.414 54.407 54.840 -0.031 0.000 0.978 5252 L CB 0.204 42.242 42.059 -0.035 0.000 1.337 5252 L HN -0.022 nan 8.230 nan 0.000 0.563 5253 L N 0.000 121.205 121.223 -0.030 0.000 2.949 5253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5253 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 5253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502