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 2rj3_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 TQQEIPNXET MKQTESHAVK 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 0.000 174.526 174.600 -0.124 0.000 1.055 5004 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 5004 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 5005 D N 1.719 122.043 120.400 -0.126 0.000 2.333 5005 D HA 0.209 4.849 4.640 0.000 0.000 0.208 5005 D C 0.711 176.859 176.300 -0.254 0.000 0.984 5005 D CA 1.218 55.123 54.000 -0.159 0.000 0.873 5005 D CB 0.943 41.679 40.800 -0.106 0.000 0.935 5005 D HN 0.505 nan 8.370 nan 0.000 0.521 5006 V N -3.149 116.614 119.914 -0.252 0.000 3.126 5006 V HA 0.419 4.540 4.120 0.000 0.000 0.314 5006 V C 0.709 176.604 176.094 -0.332 0.000 1.138 5006 V CA -0.824 61.281 62.300 -0.324 0.000 1.034 5006 V CB 1.170 32.901 31.823 -0.153 0.000 1.075 5006 V HN -0.256 nan 8.190 nan 0.000 0.442 5007 F N -0.182 119.693 119.950 -0.126 0.000 2.335 5007 F HA 0.214 4.741 4.527 0.000 0.000 0.296 5007 F C 2.066 177.643 175.800 -0.371 0.000 1.091 5007 F CA 1.936 59.779 58.000 -0.263 0.000 1.399 5007 F CB -0.445 38.351 39.000 -0.339 0.000 1.067 5007 F HN 0.710 nan 8.300 nan 0.000 0.520 5008 H N -1.741 117.376 119.070 0.080 0.000 2.501 5008 H HA 0.241 4.797 4.556 0.000 0.000 0.281 5008 H C 1.963 177.290 175.328 -0.001 0.000 0.988 5008 H CA 0.386 56.461 56.048 0.044 0.000 1.232 5008 H CB 0.028 29.799 29.762 0.016 0.000 1.455 5008 H HN -0.038 nan 8.280 nan 0.000 0.501 5009 L N -0.084 121.158 121.223 0.030 0.000 2.291 5009 L HA 0.106 4.446 4.340 0.000 0.000 0.214 5009 L C 1.073 178.041 176.870 0.164 0.000 1.120 5009 L CA 0.723 55.604 54.840 0.069 0.000 0.799 5009 L CB -0.275 41.765 42.059 -0.032 0.000 0.925 5009 L HN 0.539 nan 8.230 nan 0.000 0.446 5010 G N 1.247 110.032 108.800 -0.025 0.000 2.272 5010 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 5010 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 5010 G C -0.236 174.704 174.900 0.067 0.000 1.067 5010 G CA 0.072 45.133 45.100 -0.065 0.000 0.902 5010 G HN 0.237 nan 8.290 nan 0.000 0.500 5011 L N -0.363 120.869 121.223 0.015 0.000 2.323 5011 L HA 0.875 5.215 4.340 0.000 0.000 0.265 5011 L C 0.791 177.646 176.870 -0.024 0.000 1.012 5011 L CA -0.615 54.232 54.840 0.012 0.000 0.820 5011 L CB 2.388 44.458 42.059 0.020 0.000 1.334 5011 L HN 0.372 nan 8.230 nan 0.000 0.427 5012 T N -3.605 110.936 114.554 -0.022 0.000 2.942 5012 T HA 0.383 4.733 4.350 0.000 0.000 0.289 5012 T C 0.558 175.241 174.700 -0.028 0.000 1.044 5012 T CA -0.929 61.151 62.100 -0.033 0.000 1.023 5012 T CB 1.879 70.729 68.868 -0.030 0.000 1.123 5012 T HN 0.511 nan 8.240 nan 0.000 0.512 5013 K N 0.405 120.786 120.400 -0.032 0.000 2.147 5013 K HA -0.118 4.203 4.320 0.000 0.000 0.205 5013 K C 2.123 178.709 176.600 -0.023 0.000 1.049 5013 K CA 1.140 57.411 56.287 -0.026 0.000 0.936 5013 K CB -0.233 32.251 32.500 -0.027 0.000 0.722 5013 K HN 0.621 nan 8.250 nan 0.000 0.446 5014 N N 1.117 119.803 118.700 -0.023 0.000 2.188 5014 N HA -0.161 4.580 4.740 0.000 0.000 0.184 5014 N C 0.987 176.484 175.510 -0.021 0.000 1.018 5014 N CA 1.011 54.048 53.050 -0.022 0.000 0.858 5014 N CB 0.133 38.607 38.487 -0.022 0.000 0.989 5014 N HN 0.133 nan 8.380 nan 0.000 0.426 5015 D N 0.778 121.165 120.400 -0.021 0.000 2.178 5015 D HA -0.115 4.525 4.640 0.000 0.000 0.201 5015 D C 1.806 178.095 176.300 -0.019 0.000 0.980 5015 D CA 0.604 54.591 54.000 -0.022 0.000 0.842 5015 D CB -0.119 40.671 40.800 -0.017 0.000 0.948 5015 D HN 0.254 nan 8.370 nan 0.000 0.472 5016 L N 0.455 121.668 121.223 -0.016 0.000 2.376 5016 L HA -0.013 4.327 4.340 0.000 0.000 0.219 5016 L C 0.728 177.588 176.870 -0.018 0.000 1.133 5016 L CA 0.712 55.543 54.840 -0.016 0.000 0.816 5016 L CB -0.464 41.583 42.059 -0.020 0.000 0.933 5016 L HN 0.036 nan 8.230 nan 0.000 0.449 5017 Q N -0.322 119.467 119.800 -0.019 0.000 2.453 5017 Q HA -0.280 4.060 4.340 0.000 0.000 0.294 5017 Q C 1.092 177.081 176.000 -0.018 0.000 1.295 5017 Q CA 0.398 56.191 55.803 -0.018 0.000 0.853 5017 Q CB -2.165 26.563 28.738 -0.016 0.000 1.193 5017 Q HN 0.633 nan 8.270 nan 0.000 0.461 5018 G N -1.783 107.005 108.800 -0.021 0.000 2.143 5018 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 5018 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 5018 G C 0.294 175.177 174.900 -0.029 0.000 0.991 5018 G CA 0.344 45.431 45.100 -0.022 0.000 0.689 5018 G HN 1.112 nan 8.290 nan 0.000 0.522 5019 A N -0.772 122.029 122.820 -0.033 0.000 2.483 5019 A HA 0.611 4.931 4.320 0.000 0.000 0.238 5019 A C 1.062 178.607 177.584 -0.066 0.000 1.070 5019 A CA 1.341 53.351 52.037 -0.045 0.000 0.770 5019 A CB 0.307 19.281 19.000 -0.043 0.000 1.008 5019 A HN 0.588 nan 8.150 nan 0.000 0.497 5020 Q N 0.325 120.075 119.800 -0.083 0.000 2.179 5020 Q HA 0.303 4.643 4.340 0.000 0.000 0.244 5020 Q C -0.451 175.444 176.000 -0.175 0.000 0.808 5020 Q CA -0.041 55.697 55.803 -0.108 0.000 0.955 5020 Q CB 0.764 29.460 28.738 -0.071 0.000 1.141 5020 Q HN 0.720 nan 8.270 nan 0.000 0.485 5021 L N 0.826 121.951 121.223 -0.164 0.000 2.346 5021 L HA 0.814 5.154 4.340 0.000 0.000 0.276 5021 L C -1.598 175.145 176.870 -0.211 0.000 1.006 5021 L CA -0.651 54.065 54.840 -0.206 0.000 0.817 5021 L CB 1.584 43.570 42.059 -0.121 0.000 1.272 5021 L HN -0.076 nan 8.230 nan 0.000 0.421 5022 A N 5.725 128.364 122.820 -0.302 0.000 2.355 5022 A HA 0.704 5.024 4.320 0.000 0.000 0.317 5022 A C -0.912 176.631 177.584 -0.067 0.000 1.094 5022 A CA -0.584 51.349 52.037 -0.174 0.000 0.764 5022 A CB 1.044 19.928 19.000 -0.194 0.000 1.230 5022 A HN 0.685 nan 8.150 nan 0.000 0.448 5023 I N 2.265 122.832 120.570 -0.006 0.000 2.365 5023 I HA 0.377 4.547 4.170 0.000 0.000 0.291 5023 I C -0.232 175.925 176.117 0.066 0.000 1.004 5023 I CA -0.544 60.773 61.300 0.028 0.000 1.311 5023 I CB 1.784 39.791 38.000 0.011 0.000 1.401 5023 I HN 0.453 nan 8.210 nan 0.000 0.491 5024 V N 5.431 125.399 119.914 0.090 0.000 2.320 5024 V HA 0.487 4.608 4.120 0.000 0.000 0.268 5024 V C -2.547 173.593 176.094 0.077 0.000 1.021 5024 V CA -1.836 60.531 62.300 0.111 0.000 0.813 5024 V CB 0.376 32.302 31.823 0.171 0.000 1.054 5024 V HN 0.464 nan 8.190 nan 0.000 0.444 5025 P HA 0.318 nan 4.420 nan 0.000 0.276 5025 P C 0.950 178.277 177.300 0.044 0.000 1.261 5025 P CA 0.325 63.447 63.100 0.037 0.000 0.800 5025 P CB 1.783 33.491 31.700 0.014 0.000 1.066 5026 G N -0.376 108.441 108.800 0.027 0.000 2.417 5026 G HA2 -0.075 3.886 3.960 0.000 0.000 0.212 5026 G HA3 -0.075 3.886 3.960 0.000 0.000 0.212 5026 G C 0.354 175.257 174.900 0.004 0.000 1.187 5026 G CA 0.403 45.515 45.100 0.020 0.000 0.804 5026 G HN 0.488 nan 8.290 nan 0.000 0.534 5027 D N 0.836 121.232 120.400 -0.006 0.000 2.343 5027 D HA 0.212 4.853 4.640 0.000 0.000 0.255 5027 D C -1.331 174.961 176.300 -0.013 0.000 1.187 5027 D CA -1.921 52.068 54.000 -0.019 0.000 0.875 5027 D CB 1.882 42.667 40.800 -0.025 0.000 1.136 5027 D HN -0.048 nan 8.370 nan 0.000 0.469 5028 P HA -0.126 nan 4.420 nan 0.000 0.217 5028 P C 0.813 178.105 177.300 -0.013 0.000 1.148 5028 P CA 1.018 64.121 63.100 0.005 0.000 0.828 5028 P CB 0.345 32.046 31.700 0.002 0.000 0.783 5029 E N -1.085 119.097 120.200 -0.031 0.000 2.285 5029 E HA -0.108 4.242 4.350 0.000 0.000 0.194 5029 E C 2.076 178.622 176.600 -0.089 0.000 0.997 5029 E CA 0.312 56.682 56.400 -0.051 0.000 0.845 5029 E CB -0.157 29.519 29.700 -0.040 0.000 0.782 5029 E HN 0.191 nan 8.360 nan 0.000 0.491 5030 R N 0.667 121.120 120.500 -0.079 0.000 2.236 5030 R HA -0.046 4.294 4.340 0.000 0.000 0.208 5030 R C 2.055 178.266 176.300 -0.148 0.000 1.036 5030 R CA 0.223 56.265 56.100 -0.096 0.000 1.001 5030 R CB 0.162 30.427 30.300 -0.058 0.000 0.896 5030 R HN -0.037 nan 8.270 nan 0.000 0.464 5031 V N 1.236 121.058 119.914 -0.154 0.000 2.231 5031 V HA -0.314 3.806 4.120 0.000 0.000 0.248 5031 V C 2.256 178.050 176.094 -0.500 0.000 1.054 5031 V CA 2.402 64.577 62.300 -0.209 0.000 1.015 5031 V CB -0.590 31.180 31.823 -0.089 0.000 0.638 5031 V HN 0.498 nan 8.190 nan 0.000 0.444 5032 E N 0.168 119.900 120.200 -0.780 0.000 2.085 5032 E HA -0.278 4.072 4.350 0.000 0.000 0.194 5032 E C 2.228 178.428 176.600 -0.667 0.000 0.994 5032 E CA 1.600 57.258 56.400 -1.237 0.000 0.801 5032 E CB -0.104 29.009 29.700 -0.980 0.000 0.743 5032 E HN 0.603 nan 8.360 nan 0.000 0.453 5033 K N 0.032 120.202 120.400 -0.384 0.000 2.097 5033 K HA -0.121 4.199 4.320 0.000 0.000 0.206 5033 K C 2.178 178.663 176.600 -0.191 0.000 1.049 5033 K CA 1.447 57.593 56.287 -0.235 0.000 0.933 5033 K CB -0.105 32.301 32.500 -0.157 0.000 0.717 5033 K HN 0.257 nan 8.250 nan 0.000 0.442 5034 I N 0.859 121.316 120.570 -0.188 0.000 2.286 5034 I HA -0.220 3.950 4.170 0.000 0.000 0.245 5034 I C 2.485 178.533 176.117 -0.115 0.000 1.104 5034 I CA 0.959 62.186 61.300 -0.123 0.000 1.397 5034 I CB -0.310 37.637 38.000 -0.089 0.000 1.072 5034 I HN 0.109 nan 8.210 nan 0.000 0.417 5035 A N 0.760 123.477 122.820 -0.172 0.000 1.930 5035 A HA -0.093 4.227 4.320 0.000 0.000 0.217 5035 A C 2.472 180.017 177.584 -0.065 0.000 1.175 5035 A CA 1.582 53.567 52.037 -0.087 0.000 0.627 5035 A CB -0.775 18.190 19.000 -0.059 0.000 0.815 5035 A HN 0.411 nan 8.150 nan 0.000 0.443 5036 A N -0.469 122.261 122.820 -0.150 0.000 2.178 5036 A HA 0.086 4.406 4.320 0.000 0.000 0.218 5036 A C 1.791 179.346 177.584 -0.049 0.000 1.157 5036 A CA 1.103 53.089 52.037 -0.087 0.000 0.689 5036 A CB -0.499 18.425 19.000 -0.126 0.000 0.787 5036 A HN 0.487 nan 8.150 nan 0.000 0.465 5037 L N -1.433 119.758 121.223 -0.054 0.000 2.592 5037 L HA 0.216 4.556 4.340 0.000 0.000 0.227 5037 L C 0.754 177.612 176.870 -0.021 0.000 1.127 5037 L CA -0.060 54.756 54.840 -0.040 0.000 0.884 5037 L CB -0.340 41.689 42.059 -0.050 0.000 1.065 5037 L HN 0.405 nan 8.230 nan 0.000 0.457 5038 M N -1.278 118.318 119.600 -0.007 0.000 2.852 5038 M HA 0.340 4.820 4.480 0.000 0.000 0.301 5038 M C -0.800 175.513 176.300 0.022 0.000 1.229 5038 M CA -0.900 54.405 55.300 0.008 0.000 0.832 5038 M CB 1.512 34.121 32.600 0.014 0.000 1.726 5038 M HN -0.186 nan 8.290 nan 0.000 0.497 5039 D N 1.169 121.583 120.400 0.022 0.000 2.304 5039 D HA 0.166 4.806 4.640 0.000 0.000 0.247 5039 D C -0.358 175.966 176.300 0.040 0.000 1.089 5039 D CA 0.096 54.111 54.000 0.025 0.000 0.910 5039 D CB 0.576 41.385 40.800 0.015 0.000 1.199 5039 D HN 0.429 nan 8.370 nan 0.000 0.426 5040 K N -0.403 120.021 120.400 0.041 0.000 3.177 5040 K HA -0.146 4.174 4.320 0.000 0.000 0.266 5040 K C -2.270 174.375 176.600 0.075 0.000 0.937 5040 K CA 0.118 56.432 56.287 0.045 0.000 0.702 5040 K CB -1.346 31.169 32.500 0.025 0.000 1.365 5040 K HN 0.399 nan 8.250 nan 0.000 0.466 5041 P HA 0.169 nan 4.420 nan 0.000 0.271 5041 P C -0.465 176.969 177.300 0.223 0.000 1.216 5041 P CA -0.158 63.091 63.100 0.247 0.000 0.776 5041 P CB 1.612 33.502 31.700 0.316 0.000 0.881 5042 V N 2.729 122.709 119.914 0.109 0.000 2.851 5042 V HA 0.335 4.455 4.120 0.000 0.000 0.307 5042 V C -0.414 175.152 176.094 -0.879 0.000 1.129 5042 V CA -1.119 60.991 62.300 -0.317 0.000 0.932 5042 V CB 2.384 34.097 31.823 -0.182 0.000 1.024 5042 V HN 0.522 nan 8.190 nan 0.000 0.426 5043 K N 4.556 124.023 120.400 -1.555 0.000 2.382 5043 K HA 0.292 4.613 4.320 0.000 0.000 0.275 5043 K C -0.206 175.974 176.600 -0.700 0.000 1.009 5043 K CA 0.388 55.669 56.287 -1.677 0.000 0.970 5043 K CB 1.104 32.913 32.500 -1.151 0.000 0.934 5043 K HN 0.552 nan 8.250 nan 0.000 0.479 5044 L N 2.682 123.622 121.223 -0.471 0.000 2.546 5044 L HA 0.551 4.891 4.340 0.000 0.000 0.182 5044 L C -0.090 176.710 176.870 -0.116 0.000 1.167 5044 L CA 1.441 56.164 54.840 -0.196 0.000 0.845 5044 L CB -0.446 41.567 42.059 -0.076 0.000 1.134 5044 L HN 0.861 nan 8.230 nan 0.000 0.500 5045 A N -1.840 120.947 122.820 -0.054 0.000 2.612 5045 A HA 0.694 5.014 4.320 0.000 0.000 0.293 5045 A C -1.170 176.388 177.584 -0.042 0.000 1.075 5045 A CA -0.249 51.765 52.037 -0.038 0.000 0.680 5045 A CB 1.423 20.483 19.000 0.101 0.000 1.279 5045 A HN -0.077 nan 8.150 nan 0.000 0.411 5046 S N 0.390 115.946 115.700 -0.241 0.000 2.746 5046 S HA 0.631 5.101 4.470 0.000 0.000 0.273 5046 S C -1.590 172.774 174.600 -0.394 0.000 1.172 5046 S CA -0.293 57.806 58.200 -0.169 0.000 1.116 5046 S CB -0.035 63.125 63.200 -0.067 0.000 1.057 5046 S HN 0.735 nan 8.310 nan 0.000 0.483 5047 H N 3.351 122.520 119.070 0.164 0.000 2.667 5047 H HA 0.674 5.231 4.556 0.000 0.000 0.353 5047 H C 0.524 175.953 175.328 0.169 0.000 1.072 5047 H CA -0.839 55.312 56.048 0.172 0.000 1.214 5047 H CB 0.931 30.823 29.762 0.216 0.000 1.600 5047 H HN 0.491 nan 8.280 nan 0.000 0.527 5048 R N 1.019 121.618 120.500 0.164 0.000 3.815 5048 R HA -0.219 4.121 4.340 0.000 0.000 0.470 5048 R C 0.813 177.011 176.300 -0.171 0.000 0.241 5048 R CA 1.417 57.504 56.100 -0.023 0.000 1.481 5048 R CB -1.030 29.229 30.300 -0.068 0.000 0.988 5048 R HN 0.963 nan 8.270 nan 0.000 0.570 5049 E N 2.280 122.196 120.200 -0.474 0.000 2.359 5049 E HA 0.076 4.426 4.350 0.000 0.000 0.187 5049 E C -0.095 176.240 176.600 -0.441 0.000 1.081 5049 E CA 0.376 56.508 56.400 -0.445 0.000 0.929 5049 E CB -0.321 29.115 29.700 -0.439 0.000 1.086 5049 E HN 0.387 nan 8.360 nan 0.000 0.462 5050 F N 1.226 121.225 119.950 0.081 0.000 2.307 5050 F HA 0.295 4.823 4.527 0.000 0.000 0.369 5050 F C 0.099 175.962 175.800 0.104 0.000 1.076 5050 F CA -0.862 57.198 58.000 0.100 0.000 1.149 5050 F CB 1.499 40.578 39.000 0.132 0.000 1.410 5050 F HN -0.292 nan 8.300 nan 0.000 0.481 5051 T N 1.924 116.618 114.554 0.234 0.000 2.749 5051 T HA 0.430 4.780 4.350 0.000 0.000 0.287 5051 T C -0.146 174.709 174.700 0.258 0.000 0.970 5051 T CA -0.700 61.525 62.100 0.208 0.000 0.980 5051 T CB 1.062 70.030 68.868 0.167 0.000 0.924 5051 T HN 0.536 nan 8.240 nan 0.000 0.456 5052 S N 2.408 118.266 115.700 0.263 0.000 2.532 5052 S HA 0.810 5.280 4.470 0.000 0.000 0.301 5052 S C -1.564 173.231 174.600 0.325 0.000 1.083 5052 S CA -0.956 57.400 58.200 0.260 0.000 1.025 5052 S CB 1.346 64.647 63.200 0.167 0.000 1.056 5052 S HN 0.674 nan 8.310 nan 0.000 0.494 5053 W N 0.828 122.144 121.300 0.027 0.000 3.032 5053 W HA 0.612 5.272 4.660 0.000 0.000 0.335 5053 W C -0.115 176.408 176.519 0.006 0.000 1.154 5053 W CA -0.703 56.650 57.345 0.013 0.000 1.204 5053 W CB 2.019 31.484 29.460 0.009 0.000 1.416 5053 W HN 0.756 nan 8.180 nan 0.000 0.521 5054 R N 1.910 122.510 120.500 0.167 0.000 2.562 5054 R HA 0.892 5.232 4.340 0.000 0.000 0.298 5054 R C -0.570 175.810 176.300 0.133 0.000 0.961 5054 R CA -0.283 55.881 56.100 0.107 0.000 0.881 5054 R CB 1.509 31.826 30.300 0.029 0.000 1.159 5054 R HN 0.642 nan 8.270 nan 0.000 0.450 5055 A N 2.672 125.554 122.820 0.104 0.000 2.548 5055 A HA 0.573 4.893 4.320 0.000 0.000 0.282 5055 A C -1.428 176.182 177.584 0.044 0.000 1.288 5055 A CA -0.629 51.462 52.037 0.090 0.000 0.748 5055 A CB 1.712 20.775 19.000 0.104 0.000 1.339 5055 A HN 0.712 nan 8.150 nan 0.000 0.475 5056 E N -1.017 119.204 120.200 0.034 0.000 2.340 5056 E HA 0.616 4.967 4.350 0.000 0.000 0.273 5056 E C -2.389 174.216 176.600 0.010 0.000 0.891 5056 E CA -0.585 55.825 56.400 0.016 0.000 0.757 5056 E CB 2.161 31.868 29.700 0.013 0.000 1.231 5056 E HN 0.419 nan 8.360 nan 0.000 0.439 5057 L N 3.489 124.712 121.223 0.001 0.000 2.528 5057 L HA 0.290 4.631 4.340 0.000 0.000 0.267 5057 L C -1.344 175.522 176.870 -0.007 0.000 0.961 5057 L CA -0.070 54.768 54.840 -0.004 0.000 0.866 5057 L CB 1.629 43.684 42.059 -0.008 0.000 1.248 5057 L HN 0.655 nan 8.230 nan 0.000 0.404 5058 D N 3.929 124.326 120.400 -0.006 0.000 2.751 5058 D HA -0.193 4.447 4.640 0.000 0.000 0.233 5058 D C 1.161 177.457 176.300 -0.006 0.000 1.149 5058 D CA 1.709 55.705 54.000 -0.007 0.000 0.682 5058 D CB -1.112 39.683 40.800 -0.009 0.000 1.068 5058 D HN 1.212 nan 8.370 nan 0.000 0.429 5059 G N -1.175 107.622 108.800 -0.005 0.000 2.159 5059 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 5059 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 5059 G C 0.118 175.013 174.900 -0.007 0.000 0.977 5059 G CA 0.552 45.649 45.100 -0.005 0.000 0.652 5059 G HN 0.395 nan 8.290 nan 0.000 0.531 5060 K N 0.461 120.856 120.400 -0.008 0.000 2.244 5060 K HA 0.714 5.034 4.320 0.000 0.000 0.260 5060 K C 0.364 176.957 176.600 -0.011 0.000 0.951 5060 K CA -0.028 56.252 56.287 -0.012 0.000 0.826 5060 K CB 2.088 34.578 32.500 -0.016 0.000 1.108 5060 K HN 0.595 nan 8.250 nan 0.000 0.433 5061 A N 2.556 125.369 122.820 -0.013 0.000 2.477 5061 A HA 0.366 4.686 4.320 0.000 0.000 0.246 5061 A C -0.065 177.509 177.584 -0.016 0.000 1.078 5061 A CA -0.262 51.769 52.037 -0.010 0.000 0.770 5061 A CB 0.253 19.246 19.000 -0.012 0.000 1.011 5061 A HN 0.412 nan 8.150 nan 0.000 0.494 5062 V N 4.059 123.970 119.914 -0.005 0.000 2.735 5062 V HA 0.379 4.499 4.120 0.000 0.000 0.310 5062 V C -0.339 175.761 176.094 0.010 0.000 1.061 5062 V CA -0.680 61.614 62.300 -0.011 0.000 0.913 5062 V CB 1.755 33.574 31.823 -0.006 0.000 1.005 5062 V HN 0.735 nan 8.190 nan 0.000 0.428 5063 I N 4.017 124.584 120.570 -0.005 0.000 2.392 5063 I HA 0.496 4.667 4.170 0.000 0.000 0.295 5063 I C -0.288 175.855 176.117 0.045 0.000 0.985 5063 I CA -0.495 60.821 61.300 0.027 0.000 1.221 5063 I CB 1.901 39.902 38.000 0.001 0.000 1.366 5063 I HN 0.277 nan 8.210 nan 0.000 0.467 5064 V N 5.510 125.483 119.914 0.100 0.000 2.444 5064 V HA 0.419 4.539 4.120 0.000 0.000 0.294 5064 V C -0.404 175.772 176.094 0.138 0.000 1.022 5064 V CA -0.467 61.890 62.300 0.095 0.000 0.850 5064 V CB 2.032 33.895 31.823 0.066 0.000 0.992 5064 V HN 0.891 nan 8.190 nan 0.000 0.426 5065 C N 4.699 124.075 119.300 0.126 0.000 2.686 5065 C HA 0.739 5.199 4.460 0.000 0.000 0.318 5065 C C 0.469 175.557 174.990 0.164 0.000 1.160 5065 C CA -0.383 58.733 59.018 0.164 0.000 1.396 5065 C CB 1.515 29.353 27.740 0.163 0.000 1.924 5065 C HN 1.032 nan 8.230 nan 0.000 0.471 5066 S N 2.831 118.642 115.700 0.185 0.000 2.584 5066 S HA 0.431 4.901 4.470 0.000 0.000 0.273 5066 S C 0.838 175.590 174.600 0.254 0.000 1.311 5066 S CA 0.348 58.644 58.200 0.161 0.000 1.034 5066 S CB 1.431 64.692 63.200 0.101 0.000 0.939 5066 S HN 1.009 nan 8.310 nan 0.000 0.513 5067 T N -0.928 113.736 114.554 0.183 0.000 3.015 5067 T HA 0.530 4.880 4.350 0.000 0.000 0.250 5067 T C 1.196 175.964 174.700 0.112 0.000 1.057 5067 T CA 0.356 62.594 62.100 0.230 0.000 1.066 5067 T CB -0.894 68.059 68.868 0.142 0.000 0.959 5067 T HN 1.983 nan 8.240 nan 0.000 0.488 5068 G N 1.468 110.272 108.800 0.007 0.000 2.757 5068 G HA2 -0.092 3.868 3.960 0.000 0.000 0.638 5068 G HA3 -0.092 3.868 3.960 0.000 0.000 0.638 5068 G C -0.638 174.246 174.900 -0.027 0.000 1.344 5068 G CA -0.583 44.476 45.100 -0.068 0.000 0.855 5068 G HN 0.639 nan 8.290 nan 0.000 0.537 5069 I N 2.216 122.761 120.570 -0.042 0.000 2.452 5069 I HA 0.491 4.661 4.170 0.000 0.000 0.287 5069 I C 1.168 177.279 176.117 -0.010 0.000 1.079 5069 I CA 1.295 62.582 61.300 -0.021 0.000 1.387 5069 I CB 0.370 38.351 38.000 -0.033 0.000 1.404 5069 I HN 1.985 nan 8.210 nan 0.000 0.522 5070 G N 4.009 112.812 108.800 0.006 0.000 2.619 5070 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 5070 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 5070 G C 0.503 175.410 174.900 0.013 0.000 1.256 5070 G CA -0.484 44.621 45.100 0.008 0.000 0.826 5070 G HN 0.880 nan 8.290 nan 0.000 0.619 5071 G N 0.231 109.036 108.800 0.010 0.000 2.440 5071 G HA2 0.078 4.039 3.960 0.000 0.000 0.218 5071 G HA3 0.078 4.039 3.960 0.000 0.000 0.218 5071 G C 0.136 175.044 174.900 0.012 0.000 1.154 5071 G CA 2.148 47.255 45.100 0.010 0.000 0.767 5071 G HN 0.690 nan 8.290 nan 0.000 0.552 5072 P HA -0.080 nan 4.420 nan 0.000 0.214 5072 P C 2.311 179.632 177.300 0.036 0.000 1.163 5072 P CA 1.748 64.843 63.100 -0.009 0.000 0.883 5072 P CB -0.128 31.557 31.700 -0.024 0.000 0.788 5073 S N -1.474 114.257 115.700 0.051 0.000 2.359 5073 S HA -0.164 4.307 4.470 0.000 0.000 0.224 5073 S C 1.915 176.641 174.600 0.210 0.000 1.035 5073 S CA 2.135 60.412 58.200 0.129 0.000 1.018 5073 S CB -1.356 61.865 63.200 0.036 0.000 0.876 5073 S HN 0.177 nan 8.310 nan 0.000 0.448 5074 T N 1.635 116.256 114.554 0.113 0.000 2.720 5074 T HA -0.126 4.224 4.350 0.000 0.000 0.268 5074 T C 2.210 176.922 174.700 0.019 0.000 1.037 5074 T CA 1.724 63.870 62.100 0.076 0.000 1.144 5074 T CB -0.677 68.203 68.868 0.021 0.000 0.864 5074 T HN 0.709 nan 8.240 nan 0.000 0.444 5075 S N 1.314 117.029 115.700 0.025 0.000 2.400 5075 S HA -0.069 4.401 4.470 0.000 0.000 0.232 5075 S C 2.054 176.672 174.600 0.030 0.000 1.025 5075 S CA 0.882 59.103 58.200 0.034 0.000 0.993 5075 S CB -0.791 62.517 63.200 0.181 0.000 0.808 5075 S HN 0.521 nan 8.310 nan 0.000 0.478 5076 I N 1.993 122.573 120.570 0.016 0.000 2.233 5076 I HA -0.060 4.110 4.170 0.000 0.000 0.243 5076 I C 3.115 179.130 176.117 -0.170 0.000 1.093 5076 I CA 1.024 62.286 61.300 -0.062 0.000 1.380 5076 I CB -0.722 37.194 38.000 -0.140 0.000 1.067 5076 I HN 0.427 nan 8.210 nan 0.000 0.413 5077 A N 0.600 123.296 122.820 -0.207 0.000 1.858 5077 A HA -0.166 4.154 4.320 0.000 0.000 0.216 5077 A C 2.412 179.958 177.584 -0.063 0.000 1.190 5077 A CA 1.982 53.891 52.037 -0.213 0.000 0.617 5077 A CB -1.074 17.923 19.000 -0.005 0.000 0.827 5077 A HN 0.230 nan 8.150 nan 0.000 0.443 5078 V N 0.261 120.116 119.914 -0.098 0.000 2.343 5078 V HA -0.252 3.868 4.120 0.000 0.000 0.247 5078 V C 2.608 178.607 176.094 -0.157 0.000 1.051 5078 V CA 2.480 64.623 62.300 -0.261 0.000 1.036 5078 V CB -0.830 30.649 31.823 -0.574 0.000 0.654 5078 V HN 0.774 nan 8.190 nan 0.000 0.451 5079 E N 1.017 121.159 120.200 -0.098 0.000 2.031 5079 E HA -0.240 4.111 4.350 0.000 0.000 0.193 5079 E C 2.091 178.710 176.600 0.031 0.000 0.994 5079 E CA 1.979 58.372 56.400 -0.012 0.000 0.800 5079 E CB -0.306 29.429 29.700 0.058 0.000 0.752 5079 E HN 0.679 nan 8.360 nan 0.000 0.447 5080 E N -0.557 119.650 120.200 0.013 0.000 2.152 5080 E HA -0.111 4.239 4.350 0.000 0.000 0.192 5080 E C 1.891 178.509 176.600 0.030 0.000 0.983 5080 E CA 0.496 56.900 56.400 0.006 0.000 0.818 5080 E CB -0.022 29.659 29.700 -0.032 0.000 0.758 5080 E HN 0.188 nan 8.360 nan 0.000 0.467 5081 L N 0.784 122.058 121.223 0.084 0.000 2.046 5081 L HA -0.136 4.205 4.340 0.000 0.000 0.208 5081 L C 2.303 179.275 176.870 0.170 0.000 1.077 5081 L CA 1.737 56.666 54.840 0.147 0.000 0.747 5081 L CB -1.078 41.166 42.059 0.310 0.000 0.896 5081 L HN 0.063 nan 8.230 nan 0.000 0.432 5082 A N -1.551 121.415 122.820 0.244 0.000 1.969 5082 A HA -0.208 4.113 4.320 0.000 0.000 0.218 5082 A C 2.172 179.810 177.584 0.090 0.000 1.169 5082 A CA 1.163 53.323 52.037 0.205 0.000 0.635 5082 A CB -0.377 18.736 19.000 0.187 0.000 0.810 5082 A HN 0.533 nan 8.150 nan 0.000 0.445 5083 Q N -0.646 119.189 119.800 0.058 0.000 2.167 5083 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 5083 Q C 1.591 177.593 176.000 0.003 0.000 0.970 5083 Q CA 1.112 56.927 55.803 0.020 0.000 0.855 5083 Q CB -0.206 28.530 28.738 -0.004 0.000 0.911 5083 Q HN 0.682 nan 8.270 nan 0.000 0.438 5084 L N -1.578 119.649 121.223 0.006 0.000 2.558 5084 L HA 0.159 4.499 4.340 0.000 0.000 0.225 5084 L C 1.231 178.095 176.870 -0.010 0.000 1.128 5084 L CA 0.564 55.399 54.840 -0.009 0.000 0.868 5084 L CB 0.408 42.460 42.059 -0.012 0.000 1.006 5084 L HN 0.375 nan 8.230 nan 0.000 0.454 5085 G N -0.564 108.237 108.800 0.000 0.000 2.260 5085 G HA2 -0.152 3.808 3.960 0.000 0.000 0.179 5085 G HA3 -0.152 3.808 3.960 0.000 0.000 0.179 5085 G C 0.218 175.097 174.900 -0.036 0.000 1.002 5085 G CA -0.732 44.361 45.100 -0.012 0.000 0.677 5085 G HN 0.024 nan 8.290 nan 0.000 0.486 5086 I N 1.559 122.091 120.570 -0.063 0.000 2.618 5086 I HA 0.269 4.440 4.170 0.000 0.000 0.284 5086 I C 1.354 177.379 176.117 -0.152 0.000 1.146 5086 I CA 0.307 61.479 61.300 -0.213 0.000 1.425 5086 I CB 0.874 38.605 38.000 -0.448 0.000 1.383 5086 I HN 0.118 nan 8.210 nan 0.000 0.562 5087 R N 2.989 123.382 120.500 -0.177 0.000 2.369 5087 R HA 0.177 4.517 4.340 0.000 0.000 0.210 5087 R C 0.045 176.334 176.300 -0.019 0.000 0.881 5087 R CA 0.310 56.397 56.100 -0.022 0.000 1.031 5087 R CB 0.253 30.551 30.300 -0.003 0.000 1.184 5087 R HN 0.509 nan 8.270 nan 0.000 0.581 5088 T N 1.772 116.199 114.554 -0.211 0.000 2.792 5088 T HA 0.576 4.926 4.350 0.000 0.000 0.280 5088 T C -0.958 173.545 174.700 -0.328 0.000 0.990 5088 T CA -0.244 61.783 62.100 -0.122 0.000 0.960 5088 T CB 1.050 69.870 68.868 -0.080 0.000 0.939 5088 T HN -0.167 nan 8.240 nan 0.000 0.439 5089 F N 2.742 122.687 119.950 -0.007 0.000 2.493 5089 F HA 0.562 5.089 4.527 0.000 0.000 0.329 5089 F C -0.252 175.545 175.800 -0.006 0.000 1.126 5089 F CA -1.068 56.928 58.000 -0.007 0.000 0.937 5089 F CB 1.321 40.313 39.000 -0.014 0.000 1.146 5089 F HN 0.214 nan 8.300 nan 0.000 0.442 5090 L N 4.283 125.583 121.223 0.129 0.000 2.342 5090 L HA 0.537 4.877 4.340 0.000 0.000 0.276 5090 L C -0.197 176.720 176.870 0.078 0.000 0.997 5090 L CA -0.747 54.140 54.840 0.078 0.000 0.838 5090 L CB 1.828 43.904 42.059 0.028 0.000 1.224 5090 L HN 0.590 nan 8.230 nan 0.000 0.416 5091 R N 4.384 124.927 120.500 0.071 0.000 2.297 5091 R HA 0.544 4.884 4.340 0.000 0.000 0.308 5091 R C -1.070 175.251 176.300 0.036 0.000 1.029 5091 R CA -0.443 55.692 56.100 0.057 0.000 0.929 5091 R CB 1.383 31.713 30.300 0.051 0.000 1.046 5091 R HN 0.522 nan 8.270 nan 0.000 0.461 5092 I N 4.291 124.879 120.570 0.031 0.000 2.436 5092 I HA 0.614 4.785 4.170 0.000 0.000 0.289 5092 I C -0.758 175.370 176.117 0.019 0.000 1.010 5092 I CA -0.109 61.203 61.300 0.020 0.000 1.098 5092 I CB 1.299 39.306 38.000 0.012 0.000 1.266 5092 I HN 0.940 nan 8.210 nan 0.000 0.434 5093 G N 4.585 113.396 108.800 0.018 0.000 2.727 5093 G HA2 0.614 4.574 3.960 0.000 0.000 0.289 5093 G HA3 0.614 4.574 3.960 0.000 0.000 0.289 5093 G C -0.962 173.949 174.900 0.020 0.000 1.418 5093 G CA -0.412 44.700 45.100 0.019 0.000 0.818 5093 G HN 0.595 nan 8.290 nan 0.000 0.486 5094 T N -2.470 112.098 114.554 0.023 0.000 2.929 5094 T HA 0.737 5.087 4.350 0.000 0.000 0.284 5094 T C -0.193 174.527 174.700 0.034 0.000 1.014 5094 T CA -0.513 61.603 62.100 0.027 0.000 1.051 5094 T CB 1.990 70.876 68.868 0.029 0.000 1.028 5094 T HN 0.789 nan 8.240 nan 0.000 0.485 5095 T N -0.128 114.444 114.554 0.030 0.000 2.821 5095 T HA 0.662 5.013 4.350 0.000 0.000 0.306 5095 T C -0.715 173.997 174.700 0.019 0.000 1.313 5095 T CA -0.490 61.626 62.100 0.026 0.000 1.012 5095 T CB 1.426 70.300 68.868 0.011 0.000 1.298 5095 T HN 1.135 nan 8.240 nan 0.000 0.502 5096 G N 1.505 110.316 108.800 0.018 0.000 2.468 5096 G HA2 0.641 4.601 3.960 0.000 0.000 0.315 5096 G HA3 0.641 4.601 3.960 0.000 0.000 0.315 5096 G C -0.064 174.828 174.900 -0.013 0.000 1.203 5096 G CA -0.219 44.887 45.100 0.010 0.000 0.962 5096 G HN 0.947 nan 8.290 nan 0.000 0.476 5097 A N 2.348 125.139 122.820 -0.048 0.000 2.425 5097 A HA 0.504 4.824 4.320 0.000 0.000 0.249 5097 A C 1.204 178.726 177.584 -0.103 0.000 1.084 5097 A CA -0.275 51.700 52.037 -0.105 0.000 0.781 5097 A CB 0.171 19.092 19.000 -0.132 0.000 1.019 5097 A HN 1.251 nan 8.150 nan 0.000 0.490 5098 I N -1.710 118.768 120.570 -0.154 0.000 4.139 5098 I HA 0.194 4.364 4.170 0.000 0.000 0.335 5098 I C 0.018 176.053 176.117 -0.136 0.000 1.327 5098 I CA -0.307 60.921 61.300 -0.120 0.000 1.112 5098 I CB 0.095 38.004 38.000 -0.152 0.000 1.058 5098 I HN 0.350 nan 8.210 nan 0.000 0.396 5099 Q N 3.189 122.847 119.800 -0.237 0.000 2.267 5099 Q HA 0.295 4.635 4.340 0.000 0.000 0.255 5099 Q C -1.651 174.144 176.000 -0.342 0.000 0.923 5099 Q CA -2.061 53.527 55.803 -0.359 0.000 0.925 5099 Q CB 1.336 29.632 28.738 -0.737 0.000 1.195 5099 Q HN 0.103 nan 8.270 nan 0.000 0.417 5100 P HA -0.186 nan 4.420 nan 0.000 0.218 5100 P C 0.607 177.859 177.300 -0.079 0.000 1.149 5100 P CA 1.615 64.666 63.100 -0.082 0.000 0.817 5100 P CB 0.035 31.744 31.700 0.016 0.000 0.785 5101 H N -1.919 117.118 119.070 -0.055 0.000 2.556 5101 H HA 0.260 4.816 4.556 0.000 0.000 0.268 5101 H C 0.776 176.034 175.328 -0.118 0.000 0.996 5101 H CA -0.238 55.780 56.048 -0.050 0.000 1.157 5101 H CB -1.065 28.685 29.762 -0.021 0.000 1.355 5101 H HN 0.096 nan 8.280 nan 0.000 0.597 5102 I N 2.524 122.835 120.570 -0.432 0.000 2.312 5102 I HA 0.157 4.327 4.170 0.000 0.000 0.290 5102 I C -0.463 175.555 176.117 -0.165 0.000 1.008 5102 I CA -0.736 60.324 61.300 -0.400 0.000 1.226 5102 I CB 0.870 38.534 38.000 -0.560 0.000 1.371 5102 I HN 0.279 nan 8.210 nan 0.000 0.468 5103 N N 5.108 123.776 118.700 -0.053 0.000 2.477 5103 N HA 0.370 5.110 4.740 0.000 0.000 0.284 5103 N C -0.554 174.950 175.510 -0.011 0.000 1.182 5103 N CA -0.669 52.370 53.050 -0.017 0.000 0.949 5103 N CB 1.792 40.288 38.487 0.016 0.000 1.204 5103 N HN 0.130 nan 8.380 nan 0.000 0.526 5104 V N 0.765 120.674 119.914 -0.010 0.000 2.540 5104 V HA 0.264 4.384 4.120 0.000 0.000 0.297 5104 V C 1.487 177.576 176.094 -0.007 0.000 1.024 5104 V CA 1.216 63.512 62.300 -0.006 0.000 1.105 5104 V CB -0.100 31.721 31.823 -0.003 0.000 0.938 5104 V HN 1.053 nan 8.190 nan 0.000 0.482 5105 G N 3.850 112.646 108.800 -0.007 0.000 2.194 5105 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 5105 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 5105 G C -0.119 174.767 174.900 -0.023 0.000 0.987 5105 G CA 0.013 45.098 45.100 -0.025 0.000 0.635 5105 G HN 0.703 nan 8.290 nan 0.000 0.520 5106 D N -0.239 120.170 120.400 0.015 0.000 2.360 5106 D HA 0.495 5.135 4.640 0.000 0.000 0.242 5106 D C 0.412 176.747 176.300 0.058 0.000 1.184 5106 D CA 0.143 54.179 54.000 0.061 0.000 0.930 5106 D CB 1.578 42.477 40.800 0.166 0.000 1.161 5106 D HN 0.200 nan 8.370 nan 0.000 0.447 5107 V N 2.120 122.075 119.914 0.067 0.000 2.409 5107 V HA 0.283 4.404 4.120 0.000 0.000 0.291 5107 V C -0.713 175.426 176.094 0.074 0.000 1.020 5107 V CA -0.769 61.561 62.300 0.050 0.000 0.848 5107 V CB 1.256 33.093 31.823 0.024 0.000 0.990 5107 V HN 0.274 nan 8.190 nan 0.000 0.430 5108 L N 6.145 127.406 121.223 0.063 0.000 2.287 5108 L HA 0.580 4.920 4.340 0.000 0.000 0.287 5108 L C -0.139 176.754 176.870 0.037 0.000 1.022 5108 L CA -0.146 54.734 54.840 0.065 0.000 0.814 5108 L CB 1.860 43.943 42.059 0.039 0.000 1.217 5108 L HN 0.400 nan 8.230 nan 0.000 0.420 5109 V N 2.229 122.165 119.914 0.037 0.000 2.370 5109 V HA 0.425 4.546 4.120 0.000 0.000 0.283 5109 V C 0.240 176.346 176.094 0.019 0.000 1.023 5109 V CA -0.658 61.654 62.300 0.020 0.000 0.857 5109 V CB 1.579 33.408 31.823 0.011 0.000 0.985 5109 V HN 0.754 nan 8.190 nan 0.000 0.443 5110 T N 3.579 118.140 114.554 0.011 0.000 2.729 5110 T HA 0.180 4.530 4.350 0.000 0.000 0.296 5110 T C 1.390 176.097 174.700 0.012 0.000 0.928 5110 T CA 0.205 62.308 62.100 0.006 0.000 1.045 5110 T CB 1.077 69.944 68.868 -0.002 0.000 0.902 5110 T HN 0.969 nan 8.240 nan 0.000 0.500 5111 T N 1.151 115.714 114.554 0.015 0.000 2.809 5111 T HA 0.411 4.761 4.350 0.000 0.000 0.260 5111 T C 0.802 175.511 174.700 0.015 0.000 1.039 5111 T CA 0.342 62.458 62.100 0.026 0.000 1.141 5111 T CB 0.120 69.007 68.868 0.033 0.000 0.869 5111 T HN 0.737 nan 8.240 nan 0.000 0.437 5112 A N -0.029 122.790 122.820 -0.002 0.000 2.610 5112 A HA 0.688 5.008 4.320 0.000 0.000 0.291 5112 A C -1.041 176.524 177.584 -0.031 0.000 1.086 5112 A CA -0.856 51.174 52.037 -0.012 0.000 0.677 5112 A CB 1.388 20.377 19.000 -0.019 0.000 1.278 5112 A HN 0.226 nan 8.150 nan 0.000 0.414 5113 S N -0.212 115.467 115.700 -0.035 0.000 2.503 5113 S HA 0.581 5.051 4.470 0.000 0.000 0.301 5113 S C -0.317 174.234 174.600 -0.081 0.000 1.087 5113 S CA -0.560 57.602 58.200 -0.062 0.000 1.042 5113 S CB 1.641 64.815 63.200 -0.044 0.000 1.043 5113 S HN 0.866 nan 8.310 nan 0.000 0.489 5114 V N 3.267 123.086 119.914 -0.159 0.000 2.521 5114 V HA 0.159 4.279 4.120 0.000 0.000 0.286 5114 V C 0.622 176.641 176.094 -0.126 0.000 1.034 5114 V CA 0.017 62.191 62.300 -0.210 0.000 1.045 5114 V CB -0.169 31.349 31.823 -0.508 0.000 0.974 5114 V HN 0.708 nan 8.190 nan 0.000 0.480 5115 R N 4.723 125.196 120.500 -0.045 0.000 2.891 5115 R HA 0.253 4.593 4.340 0.000 0.000 0.248 5115 R C -0.517 175.820 176.300 0.061 0.000 1.439 5115 R CA -0.498 55.615 56.100 0.022 0.000 1.288 5115 R CB 0.087 30.424 30.300 0.062 0.000 1.212 5115 R HN 0.464 nan 8.270 nan 0.000 0.605 5116 L N 2.577 123.837 121.223 0.062 0.000 2.928 5116 L HA 0.118 4.459 4.340 0.000 0.000 0.236 5116 L C 0.241 177.192 176.870 0.135 0.000 1.290 5116 L CA 0.240 55.179 54.840 0.165 0.000 1.099 5116 L CB -0.887 41.289 42.059 0.196 0.000 1.437 5116 L HN 0.505 nan 8.230 nan 0.000 0.493 5117 D N -2.797 117.666 120.400 0.105 0.000 2.654 5117 D HA 0.476 5.117 4.640 0.000 0.000 0.255 5117 D C 0.765 177.125 176.300 0.100 0.000 1.101 5117 D CA -0.175 53.876 54.000 0.085 0.000 1.116 5117 D CB 1.540 42.374 40.800 0.058 0.000 1.348 5117 D HN -0.086 nan 8.370 nan 0.000 0.609 5118 G N -1.239 107.610 108.800 0.081 0.000 2.739 5118 G HA2 0.269 4.229 3.960 0.000 0.000 0.200 5118 G HA3 0.269 4.229 3.960 0.000 0.000 0.200 5118 G C 1.237 176.197 174.900 0.100 0.000 1.069 5118 G CA 0.602 45.765 45.100 0.105 0.000 0.768 5118 G HN 0.618 nan 8.290 nan 0.000 0.565 5119 A N 1.766 124.580 122.820 -0.010 0.000 1.969 5119 A HA 0.013 4.334 4.320 0.000 0.000 0.218 5119 A C 2.656 180.344 177.584 0.172 0.000 1.169 5119 A CA 2.382 54.362 52.037 -0.095 0.000 0.635 5119 A CB -0.631 18.337 19.000 -0.053 0.000 0.810 5119 A HN 0.736 nan 8.150 nan 0.000 0.445 5120 S N 0.252 116.065 115.700 0.189 0.000 2.399 5120 S HA -0.119 4.351 4.470 0.000 0.000 0.231 5120 S C 1.766 176.519 174.600 0.256 0.000 1.022 5120 S CA 1.459 59.804 58.200 0.243 0.000 0.983 5120 S CB -0.763 62.530 63.200 0.155 0.000 0.803 5120 S HN 0.450 nan 8.310 nan 0.000 0.480 5121 L N 0.888 122.241 121.223 0.217 0.000 2.265 5121 L HA -0.042 4.298 4.340 0.000 0.000 0.215 5121 L C 2.467 179.403 176.870 0.108 0.000 1.117 5121 L CA 1.202 56.139 54.840 0.161 0.000 0.782 5121 L CB -0.760 41.384 42.059 0.143 0.000 0.914 5121 L HN 0.492 nan 8.230 nan 0.000 0.441 5122 H N -1.687 117.335 119.070 -0.080 0.000 2.563 5122 H HA -0.025 4.531 4.556 0.000 0.000 0.272 5122 H C 1.299 176.285 175.328 -0.569 0.000 1.005 5122 H CA 0.813 56.669 56.048 -0.319 0.000 1.171 5122 H CB 0.335 29.841 29.762 -0.427 0.000 1.351 5122 H HN 0.375 nan 8.280 nan 0.000 0.602 5123 F N -0.601 119.376 119.950 0.046 0.000 2.699 5123 F HA 0.424 4.951 4.527 0.000 0.000 0.295 5123 F C 0.819 176.536 175.800 -0.139 0.000 1.052 5123 F CA -0.005 57.966 58.000 -0.048 0.000 1.239 5123 F CB 1.064 40.026 39.000 -0.062 0.000 1.018 5123 F HN -0.043 nan 8.300 nan 0.000 0.627 5124 A N 0.474 123.320 122.820 0.042 0.000 2.574 5124 A HA 0.637 4.957 4.320 0.000 0.000 0.297 5124 A C -2.833 174.766 177.584 0.026 0.000 1.062 5124 A CA -1.420 50.560 52.037 -0.095 0.000 0.686 5124 A CB 0.768 19.520 19.000 -0.414 0.000 1.285 5124 A HN -0.174 nan 8.150 nan 0.000 0.403 5125 P HA 0.176 nan 4.420 nan 0.000 0.274 5125 P C 0.857 178.235 177.300 0.131 0.000 1.237 5125 P CA -0.309 62.836 63.100 0.075 0.000 0.793 5125 P CB 0.527 32.265 31.700 0.062 0.000 0.977 5126 M N 1.500 121.164 119.600 0.108 0.000 2.195 5126 M HA -0.212 4.268 4.480 0.000 0.000 0.260 5126 M C 1.491 177.866 176.300 0.125 0.000 1.066 5126 M CA 1.985 57.354 55.300 0.114 0.000 1.089 5126 M CB -1.271 31.381 32.600 0.087 0.000 1.377 5126 M HN 0.332 nan 8.290 nan 0.000 0.411 5127 E N -0.930 119.342 120.200 0.120 0.000 2.209 5127 E HA -0.129 4.221 4.350 0.000 0.000 0.196 5127 E C 0.346 177.023 176.600 0.128 0.000 0.993 5127 E CA 0.696 57.159 56.400 0.106 0.000 0.819 5127 E CB -0.510 29.247 29.700 0.094 0.000 0.745 5127 E HN 0.504 nan 8.360 nan 0.000 0.477 5128 F N 2.317 122.288 119.950 0.034 0.000 2.495 5128 F HA 0.168 4.695 4.527 0.000 0.000 0.365 5128 F C -2.022 173.797 175.800 0.031 0.000 1.090 5128 F CA -2.838 55.182 58.000 0.034 0.000 1.235 5128 F CB 0.629 39.654 39.000 0.043 0.000 1.119 5128 F HN -0.136 nan 8.300 nan 0.000 0.562 5129 P HA 0.185 nan 4.420 nan 0.000 0.286 5129 P C -1.289 175.969 177.300 -0.070 0.000 1.269 5129 P CA -0.447 62.530 63.100 -0.204 0.000 0.787 5129 P CB 1.305 32.839 31.700 -0.278 0.000 0.920 5130 A N 4.007 126.853 122.820 0.043 0.000 2.981 5130 A HA 0.277 4.598 4.320 0.000 0.000 0.280 5130 A C 0.217 177.816 177.584 0.025 0.000 1.743 5130 A CA -0.281 51.802 52.037 0.078 0.000 1.430 5130 A CB -0.926 18.111 19.000 0.061 0.000 1.085 5130 A HN 0.470 nan 8.150 nan 0.000 0.597 5131 V N 2.067 121.990 119.914 0.015 0.000 2.547 5131 V HA 0.709 4.830 4.120 0.000 0.000 0.299 5131 V C 0.572 176.685 176.094 0.032 0.000 1.040 5131 V CA -0.280 62.021 62.300 0.001 0.000 0.913 5131 V CB 1.501 33.298 31.823 -0.043 0.000 0.992 5131 V HN 0.937 nan 8.190 nan 0.000 0.449 5132 A N 4.918 127.760 122.820 0.035 0.000 2.388 5132 A HA 0.311 4.632 4.320 0.000 0.000 0.257 5132 A C 0.295 177.922 177.584 0.071 0.000 1.095 5132 A CA -0.271 51.795 52.037 0.048 0.000 0.791 5132 A CB 0.175 19.197 19.000 0.038 0.000 1.029 5132 A HN 0.980 nan 8.150 nan 0.000 0.489 5133 D N 1.310 121.757 120.400 0.077 0.000 2.443 5133 D HA -0.065 4.575 4.640 0.000 0.000 0.239 5133 D C 0.631 177.003 176.300 0.119 0.000 1.136 5133 D CA 0.008 54.069 54.000 0.101 0.000 0.879 5133 D CB 0.291 41.143 40.800 0.086 0.000 1.195 5133 D HN 0.457 nan 8.370 nan 0.000 0.443 5134 F N 3.935 123.892 119.950 0.013 0.000 2.134 5134 F HA -0.080 4.447 4.527 0.001 0.000 0.299 5134 F C 2.092 177.898 175.800 0.010 0.000 1.097 5134 F CA 1.630 59.635 58.000 0.008 0.000 1.264 5134 F CB -0.366 38.637 39.000 0.005 0.000 1.001 5134 F HN 0.506 nan 8.300 nan 0.000 0.479 5135 A N -0.494 122.264 122.820 -0.103 0.000 1.902 5135 A HA -0.204 4.117 4.320 0.000 0.000 0.217 5135 A C 2.373 179.849 177.584 -0.181 0.000 1.181 5135 A CA 1.796 53.718 52.037 -0.191 0.000 0.623 5135 A CB -1.655 17.324 19.000 -0.035 0.000 0.818 5135 A HN 0.558 nan 8.150 nan 0.000 0.443 5136 C N -1.058 118.187 119.300 -0.091 0.000 2.432 5136 C HA -0.074 4.386 4.460 0.000 0.000 0.277 5136 C C 3.046 177.982 174.990 -0.090 0.000 1.249 5136 C CA 1.504 60.484 59.018 -0.063 0.000 1.725 5136 C CB -1.535 26.201 27.740 -0.007 0.000 2.028 5136 C HN 0.652 nan 8.230 nan 0.000 0.477 5137 T N 0.758 115.249 114.554 -0.105 0.000 2.684 5137 T HA -0.172 4.179 4.350 0.000 0.000 0.267 5137 T C 1.774 176.371 174.700 -0.172 0.000 1.036 5137 T CA 2.198 64.237 62.100 -0.101 0.000 1.148 5137 T CB -0.606 68.232 68.868 -0.049 0.000 0.863 5137 T HN 0.603 nan 8.240 nan 0.000 0.436 5138 T N 2.208 116.555 114.554 -0.344 0.000 2.622 5138 T HA -0.094 4.256 4.350 0.000 0.000 0.266 5138 T C 2.441 177.026 174.700 -0.192 0.000 1.047 5138 T CA 1.358 63.245 62.100 -0.356 0.000 1.159 5138 T CB -0.762 67.745 68.868 -0.601 0.000 0.863 5138 T HN 0.449 nan 8.240 nan 0.000 0.422 5139 A N 1.193 123.913 122.820 -0.166 0.000 1.892 5139 A HA -0.091 4.229 4.320 0.000 0.000 0.218 5139 A C 2.354 179.896 177.584 -0.071 0.000 1.188 5139 A CA 1.564 53.542 52.037 -0.100 0.000 0.631 5139 A CB -1.016 17.935 19.000 -0.081 0.000 0.822 5139 A HN 0.490 nan 8.150 nan 0.000 0.447 5140 L N -0.839 120.344 121.223 -0.066 0.000 2.046 5140 L HA -0.153 4.188 4.340 0.000 0.000 0.208 5140 L C 2.535 179.383 176.870 -0.037 0.000 1.077 5140 L CA 1.078 55.893 54.840 -0.041 0.000 0.747 5140 L CB -0.500 41.541 42.059 -0.030 0.000 0.896 5140 L HN 0.256 nan 8.230 nan 0.000 0.432 5141 V N -0.478 119.406 119.914 -0.050 0.000 2.358 5141 V HA -0.256 3.864 4.120 0.000 0.000 0.246 5141 V C 2.427 178.497 176.094 -0.040 0.000 1.047 5141 V CA 1.710 63.985 62.300 -0.041 0.000 1.035 5141 V CB -0.312 31.485 31.823 -0.044 0.000 0.658 5141 V HN 0.370 nan 8.190 nan 0.000 0.452 5142 E N 0.201 120.370 120.200 -0.051 0.000 2.110 5142 E HA -0.135 4.215 4.350 0.000 0.000 0.193 5142 E C 2.183 178.764 176.600 -0.031 0.000 0.988 5142 E CA 1.351 57.725 56.400 -0.042 0.000 0.804 5142 E CB -0.380 29.288 29.700 -0.053 0.000 0.745 5142 E HN 0.566 nan 8.360 nan 0.000 0.458 5143 A N 0.328 123.129 122.820 -0.031 0.000 1.929 5143 A HA 0.024 4.344 4.320 0.000 0.000 0.216 5143 A C 2.314 179.891 177.584 -0.011 0.000 1.176 5143 A CA 1.530 53.555 52.037 -0.020 0.000 0.628 5143 A CB -0.628 18.360 19.000 -0.021 0.000 0.816 5143 A HN 0.316 nan 8.150 nan 0.000 0.444 5144 A N 0.970 123.783 122.820 -0.012 0.000 1.969 5144 A HA -0.124 4.197 4.320 0.000 0.000 0.218 5144 A C 2.044 179.624 177.584 -0.007 0.000 1.169 5144 A CA 1.765 53.799 52.037 -0.004 0.000 0.635 5144 A CB -0.435 18.559 19.000 -0.009 0.000 0.810 5144 A HN 0.703 nan 8.150 nan 0.000 0.445 5145 K N -0.833 119.558 120.400 -0.015 0.000 2.228 5145 K HA 0.079 4.400 4.320 0.000 0.000 0.202 5145 K C 1.740 178.335 176.600 -0.008 0.000 1.051 5145 K CA 1.402 57.679 56.287 -0.016 0.000 0.960 5145 K CB -0.278 32.210 32.500 -0.020 0.000 0.743 5145 K HN 0.180 nan 8.250 nan 0.000 0.458 5146 S N 1.588 117.284 115.700 -0.007 0.000 2.399 5146 S HA -0.064 4.407 4.470 0.000 0.000 0.231 5146 S C 1.823 176.425 174.600 0.004 0.000 1.022 5146 S CA 1.430 59.628 58.200 -0.004 0.000 0.983 5146 S CB -0.387 62.808 63.200 -0.008 0.000 0.803 5146 S HN 0.614 nan 8.310 nan 0.000 0.480 5147 I N -2.391 118.188 120.570 0.014 0.000 4.018 5147 I HA 0.515 4.686 4.170 0.000 0.000 0.337 5147 I C 0.994 177.138 176.117 0.046 0.000 1.327 5147 I CA 0.218 61.539 61.300 0.034 0.000 1.100 5147 I CB -0.048 37.981 38.000 0.048 0.000 1.025 5147 I HN 0.213 nan 8.210 nan 0.000 0.396 5148 G N 1.803 110.615 108.800 0.021 0.000 2.160 5148 G HA2 -0.184 3.777 3.960 0.000 0.000 0.244 5148 G HA3 -0.184 3.777 3.960 0.000 0.000 0.244 5148 G C 0.373 175.270 174.900 -0.005 0.000 1.022 5148 G CA 0.011 45.115 45.100 0.007 0.000 0.741 5148 G HN 0.955 nan 8.290 nan 0.000 0.508 5149 A N -0.146 122.672 122.820 -0.003 0.000 2.445 5149 A HA 0.651 4.971 4.320 0.000 0.000 0.242 5149 A C 0.919 178.471 177.584 -0.053 0.000 1.075 5149 A CA 0.996 53.015 52.037 -0.029 0.000 0.777 5149 A CB 0.356 19.352 19.000 -0.007 0.000 1.013 5149 A HN 0.896 nan 8.150 nan 0.000 0.493 5150 T N 2.904 117.418 114.554 -0.067 0.000 2.727 5150 T HA 0.410 4.760 4.350 0.000 0.000 0.295 5150 T C 0.081 174.692 174.700 -0.149 0.000 0.915 5150 T CA 0.381 62.421 62.100 -0.100 0.000 1.066 5150 T CB -0.050 68.784 68.868 -0.057 0.000 0.891 5150 T HN 0.626 nan 8.240 nan 0.000 0.516 5151 T N 4.564 118.975 114.554 -0.239 0.000 2.823 5151 T HA 0.399 4.749 4.350 0.000 0.000 0.279 5151 T C -0.485 173.967 174.700 -0.413 0.000 0.998 5151 T CA -0.776 61.199 62.100 -0.208 0.000 0.994 5151 T CB 0.840 69.649 68.868 -0.099 0.000 0.960 5151 T HN 0.532 nan 8.240 nan 0.000 0.448 5152 H N 1.087 120.165 119.070 0.013 0.000 2.529 5152 H HA 0.520 5.076 4.556 0.000 0.000 0.348 5152 H C -1.055 174.282 175.328 0.014 0.000 1.079 5152 H CA -0.564 55.499 56.048 0.024 0.000 1.198 5152 H CB 1.846 31.628 29.762 0.032 0.000 1.521 5152 H HN 0.276 nan 8.280 nan 0.000 0.514 5153 V N 2.576 122.559 119.914 0.114 0.000 2.376 5153 V HA 0.687 4.807 4.120 0.000 0.000 0.287 5153 V C 0.496 176.630 176.094 0.067 0.000 1.015 5153 V CA -0.358 61.983 62.300 0.068 0.000 0.834 5153 V CB 1.184 33.031 31.823 0.040 0.000 1.001 5153 V HN 1.067 nan 8.190 nan 0.000 0.428 5154 G N 2.936 111.765 108.800 0.049 0.000 2.435 5154 G HA2 0.544 4.505 3.960 0.000 0.000 0.296 5154 G HA3 0.544 4.505 3.960 0.000 0.000 0.296 5154 G C -0.986 173.917 174.900 0.006 0.000 1.240 5154 G CA 0.131 45.251 45.100 0.034 0.000 0.872 5154 G HN 1.151 nan 8.290 nan 0.000 0.480 5155 V N -0.553 119.355 119.914 -0.011 0.000 2.617 5155 V HA 0.888 5.009 4.120 0.000 0.000 0.298 5155 V C 0.194 176.239 176.094 -0.083 0.000 1.048 5155 V CA 0.559 62.834 62.300 -0.043 0.000 0.964 5155 V CB 1.143 32.938 31.823 -0.046 0.000 1.004 5155 V HN 1.685 nan 8.190 nan 0.000 0.466 5156 T N 2.393 116.882 114.554 -0.108 0.000 2.893 5156 T HA 0.802 5.152 4.350 0.000 0.000 0.291 5156 T C -0.210 174.362 174.700 -0.213 0.000 1.028 5156 T CA -0.158 61.850 62.100 -0.152 0.000 0.995 5156 T CB 1.503 70.313 68.868 -0.098 0.000 1.051 5156 T HN 1.877 nan 8.240 nan 0.000 0.470 5157 A N 2.310 124.944 122.820 -0.309 0.000 2.354 5157 A HA 0.598 4.919 4.320 0.000 0.000 0.281 5157 A C 0.495 178.022 177.584 -0.096 0.000 1.174 5157 A CA -0.560 51.273 52.037 -0.341 0.000 0.828 5157 A CB 0.139 18.794 19.000 -0.575 0.000 1.099 5157 A HN 0.923 nan 8.150 nan 0.000 0.516 5158 S N 2.363 118.014 115.700 -0.082 0.000 2.528 5158 S HA 0.461 4.931 4.470 0.000 0.000 0.303 5158 S C -0.045 174.555 174.600 0.000 0.000 1.123 5158 S CA -0.323 57.866 58.200 -0.019 0.000 1.138 5158 S CB 0.090 63.276 63.200 -0.024 0.000 0.984 5158 S HN 0.957 nan 8.310 nan 0.000 0.474 5159 S N 3.243 118.943 115.700 -0.001 0.000 2.489 5159 S HA 0.329 4.799 4.470 0.000 0.000 0.291 5159 S C 0.553 175.129 174.600 -0.041 0.000 1.151 5159 S CA -0.582 57.592 58.200 -0.043 0.000 1.082 5159 S CB 1.076 64.177 63.200 -0.165 0.000 1.019 5159 S HN 0.685 nan 8.310 nan 0.000 0.492 5160 D N 2.149 122.535 120.400 -0.023 0.000 2.371 5160 D HA 0.091 4.732 4.640 0.000 0.000 0.221 5160 D C 0.698 176.984 176.300 -0.023 0.000 0.986 5160 D CA 0.828 54.823 54.000 -0.007 0.000 0.899 5160 D CB 0.122 40.937 40.800 0.024 0.000 0.902 5160 D HN 0.716 nan 8.370 nan 0.000 0.530 5161 T N -4.100 110.407 114.554 -0.080 0.000 2.907 5161 T HA 0.289 4.639 4.350 0.000 0.000 0.292 5161 T C 0.512 175.157 174.700 -0.092 0.000 1.043 5161 T CA -0.893 61.175 62.100 -0.053 0.000 1.003 5161 T CB 1.214 70.038 68.868 -0.074 0.000 1.084 5161 T HN -0.111 nan 8.240 nan 0.000 0.483 5162 F N 0.023 119.865 119.950 -0.181 0.000 2.335 5162 F HA 0.186 4.713 4.527 0.000 0.000 0.296 5162 F C 0.973 176.455 175.800 -0.529 0.000 1.091 5162 F CA 0.785 58.563 58.000 -0.370 0.000 1.399 5162 F CB -0.012 38.724 39.000 -0.440 0.000 1.067 5162 F HN 0.676 nan 8.300 nan 0.000 0.520 5163 Y N 0.049 120.287 120.300 -0.103 0.000 2.435 5163 Y HA 0.194 4.745 4.550 0.000 0.000 0.251 5163 Y C -0.626 175.087 175.900 -0.311 0.000 1.077 5163 Y CA 0.283 58.278 58.100 -0.175 0.000 1.243 5163 Y CB -1.906 36.545 38.460 -0.016 0.000 1.107 5163 Y HN -0.210 nan 8.280 nan 0.000 0.496 5164 P HA -0.061 nan 4.420 nan 0.000 0.217 5164 P C 1.539 178.546 177.300 -0.489 0.000 1.151 5164 P CA 2.080 65.039 63.100 -0.234 0.000 0.828 5164 P CB -0.228 31.398 31.700 -0.125 0.000 0.788 5165 G N -0.294 108.099 108.800 -0.680 0.000 2.471 5165 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 5165 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 5165 G C 1.316 175.719 174.900 -0.829 0.000 1.125 5165 G CA 0.355 44.742 45.100 -1.189 0.000 0.775 5165 G HN 0.338 nan 8.290 nan 0.000 0.548 5166 Q N -0.648 118.673 119.800 -0.798 0.000 2.247 5166 Q HA 0.204 4.544 4.340 0.000 0.000 0.204 5166 Q C 0.136 175.749 176.000 -0.646 0.000 0.872 5166 Q CA -0.184 54.881 55.803 -1.229 0.000 0.951 5166 Q CB 0.446 28.357 28.738 -1.379 0.000 1.099 5166 Q HN 0.589 nan 8.270 nan 0.000 0.501 5167 E N 1.421 121.379 120.200 -0.404 0.000 2.320 5167 E HA -0.225 4.126 4.350 0.000 0.000 0.234 5167 E C -0.945 175.469 176.600 -0.310 0.000 1.183 5167 E CA 0.034 56.264 56.400 -0.284 0.000 0.713 5167 E CB -0.377 29.302 29.700 -0.034 0.000 1.226 5167 E HN 0.323 nan 8.360 nan 0.000 0.382 5168 R N -0.010 120.307 120.500 -0.306 0.000 2.308 5168 R HA 0.193 4.533 4.340 0.000 0.000 0.305 5168 R C 0.382 176.568 176.300 -0.189 0.000 1.053 5168 R CA -0.063 55.951 56.100 -0.143 0.000 0.957 5168 R CB 0.440 30.719 30.300 -0.036 0.000 1.022 5168 R HN 0.216 nan 8.270 nan 0.000 0.461 5169 Y N -0.425 119.909 120.300 0.056 0.000 2.481 5169 Y HA 0.054 4.605 4.550 0.000 0.000 0.258 5169 Y C 0.646 176.575 175.900 0.049 0.000 1.103 5169 Y CA -0.054 58.073 58.100 0.046 0.000 1.287 5169 Y CB 0.699 39.176 38.460 0.029 0.000 1.108 5169 Y HN 0.484 nan 8.280 nan 0.000 0.529 5170 D N 2.012 122.531 120.400 0.198 0.000 2.767 5170 D HA 0.038 4.678 4.640 0.000 0.000 0.231 5170 D C 0.174 176.539 176.300 0.109 0.000 1.105 5170 D CA 0.461 54.547 54.000 0.144 0.000 1.024 5170 D CB -0.064 40.822 40.800 0.143 0.000 1.123 5170 D HN 0.292 nan 8.370 nan 0.000 0.470 5171 T N -3.234 111.359 114.554 0.066 0.000 2.858 5171 T HA 0.150 4.501 4.350 0.000 0.000 0.285 5171 T C 1.125 175.841 174.700 0.027 0.000 1.052 5171 T CA -0.848 61.249 62.100 -0.006 0.000 1.009 5171 T CB 1.096 69.935 68.868 -0.049 0.000 1.241 5171 T HN 0.142 nan 8.240 nan 0.000 0.542 5172 Y N 1.514 121.759 120.300 -0.092 0.000 2.081 5172 Y HA -0.191 4.359 4.550 0.000 0.000 0.280 5172 Y C 2.745 178.629 175.900 -0.027 0.000 1.163 5172 Y CA 2.727 60.792 58.100 -0.059 0.000 1.135 5172 Y CB -0.386 38.029 38.460 -0.076 0.000 0.970 5172 Y HN 0.744 nan 8.280 nan 0.000 0.498 5173 S N -1.058 114.554 115.700 -0.147 0.000 2.425 5173 S HA 0.132 4.602 4.470 0.000 0.000 0.225 5173 S C 1.870 176.412 174.600 -0.096 0.000 1.024 5173 S CA 0.646 58.727 58.200 -0.198 0.000 0.951 5173 S CB -0.498 62.686 63.200 -0.027 0.000 0.796 5173 S HN 1.037 nan 8.310 nan 0.000 0.498 5174 G N 2.105 110.895 108.800 -0.015 0.000 2.155 5174 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 5174 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 5174 G C 0.056 175.053 174.900 0.162 0.000 0.983 5174 G CA 0.473 45.617 45.100 0.074 0.000 0.676 5174 G HN 1.018 nan 8.290 nan 0.000 0.528 5175 R N -1.390 119.167 120.500 0.095 0.000 2.873 5175 R HA 0.857 5.197 4.340 0.000 0.000 0.264 5175 R C -1.078 175.242 176.300 0.034 0.000 1.026 5175 R CA -0.931 55.240 56.100 0.119 0.000 1.002 5175 R CB 2.145 32.491 30.300 0.076 0.000 1.174 5175 R HN 0.336 nan 8.270 nan 0.000 0.488 5176 V N 2.007 121.953 119.914 0.053 0.000 2.733 5176 V HA 0.228 4.348 4.120 0.000 0.000 0.306 5176 V C -0.046 176.105 176.094 0.095 0.000 1.084 5176 V CA -1.032 61.269 62.300 0.001 0.000 0.905 5176 V CB 1.952 33.680 31.823 -0.159 0.000 1.010 5176 V HN 0.748 nan 8.190 nan 0.000 0.424 5177 V N 2.519 122.508 119.914 0.125 0.000 2.928 5177 V HA 0.075 4.195 4.120 0.000 0.000 0.307 5177 V C 1.819 177.976 176.094 0.105 0.000 1.105 5177 V CA 0.332 62.707 62.300 0.124 0.000 1.223 5177 V CB -0.348 31.566 31.823 0.152 0.000 0.930 5177 V HN 0.977 nan 8.190 nan 0.000 0.499 5178 R N 1.981 122.515 120.500 0.056 0.000 2.134 5178 R HA -0.234 4.106 4.340 0.000 0.000 0.248 5178 R C 2.397 178.680 176.300 -0.027 0.000 1.143 5178 R CA 2.328 58.441 56.100 0.021 0.000 0.957 5178 R CB -0.302 29.999 30.300 0.002 0.000 0.867 5178 R HN 0.833 nan 8.270 nan 0.000 0.441 5179 R N -0.366 120.079 120.500 -0.091 0.000 2.133 5179 R HA -0.180 4.160 4.340 0.000 0.000 0.247 5179 R C 1.431 177.480 176.300 -0.419 0.000 1.151 5179 R CA 1.871 57.793 56.100 -0.296 0.000 0.971 5179 R CB -0.216 29.823 30.300 -0.435 0.000 0.866 5179 R HN 0.326 nan 8.270 nan 0.000 0.447 5180 F N 0.067 120.035 119.950 0.031 0.000 2.678 5180 F HA 0.248 4.776 4.527 0.000 0.000 0.305 5180 F C 0.483 176.289 175.800 0.010 0.000 1.090 5180 F CA -0.319 57.700 58.000 0.031 0.000 1.272 5180 F CB 0.487 39.507 39.000 0.033 0.000 1.060 5180 F HN -0.357 nan 8.300 nan 0.000 0.576 5181 K N 0.886 121.370 120.400 0.140 0.000 2.383 5181 K HA 0.274 4.594 4.320 0.000 0.000 0.286 5181 K C 1.129 177.774 176.600 0.074 0.000 1.051 5181 K CA 0.664 57.035 56.287 0.141 0.000 0.974 5181 K CB 0.472 33.042 32.500 0.117 0.000 0.968 5181 K HN 0.345 nan 8.250 nan 0.000 0.475 5182 G N 2.092 110.952 108.800 0.100 0.000 2.168 5182 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 5182 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 5182 G C 0.912 175.768 174.900 -0.074 0.000 0.997 5182 G CA 0.858 45.971 45.100 0.022 0.000 0.708 5182 G HN 0.686 nan 8.290 nan 0.000 0.520 5183 S N -1.008 114.659 115.700 -0.055 0.000 2.395 5183 S HA 0.095 4.565 4.470 0.000 0.000 0.225 5183 S C 2.239 176.596 174.600 -0.405 0.000 1.027 5183 S CA 1.446 59.476 58.200 -0.283 0.000 0.965 5183 S CB -0.232 63.000 63.200 0.053 0.000 0.812 5183 S HN 0.581 nan 8.310 nan 0.000 0.482 5184 M N 1.582 121.214 119.600 0.053 0.000 2.067 5184 M HA -0.111 4.369 4.480 0.000 0.000 0.260 5184 M C 2.478 178.811 176.300 0.055 0.000 1.069 5184 M CA 2.021 57.457 55.300 0.226 0.000 1.117 5184 M CB -0.325 32.461 32.600 0.310 0.000 1.334 5184 M HN 0.457 nan 8.290 nan 0.000 0.407 5185 E N 0.017 120.220 120.200 0.004 0.000 2.118 5185 E HA -0.300 4.051 4.350 0.000 0.000 0.195 5185 E C 1.741 178.301 176.600 -0.067 0.000 0.992 5185 E CA 1.773 58.164 56.400 -0.015 0.000 0.804 5185 E CB -0.082 29.610 29.700 -0.014 0.000 0.741 5185 E HN 0.654 nan 8.360 nan 0.000 0.458 5186 E N -0.657 119.423 120.200 -0.200 0.000 2.107 5186 E HA -0.142 4.208 4.350 0.000 0.000 0.191 5186 E C 1.758 178.270 176.600 -0.148 0.000 0.982 5186 E CA 1.093 57.333 56.400 -0.268 0.000 0.809 5186 E CB -0.152 29.255 29.700 -0.489 0.000 0.756 5186 E HN 0.381 nan 8.360 nan 0.000 0.459 5187 W N 0.930 122.239 121.300 0.016 0.000 2.381 5187 W HA -0.149 4.511 4.660 0.000 0.000 0.301 5187 W C 2.462 178.952 176.519 -0.048 0.000 1.205 5187 W CA 0.353 57.682 57.345 -0.026 0.000 1.285 5187 W CB -0.110 29.305 29.460 -0.075 0.000 1.133 5187 W HN 0.133 nan 8.180 nan 0.000 0.521 5188 Q N 0.522 120.416 119.800 0.156 0.000 2.061 5188 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 5188 Q C 2.485 178.528 176.000 0.072 0.000 0.984 5188 Q CA 1.812 57.660 55.803 0.074 0.000 0.846 5188 Q CB -0.698 28.066 28.738 0.042 0.000 0.902 5188 Q HN 0.327 nan 8.270 nan 0.000 0.421 5189 A N 0.446 123.299 122.820 0.056 0.000 2.019 5189 A HA -0.119 4.201 4.320 0.000 0.000 0.219 5189 A C 1.891 179.513 177.584 0.063 0.000 1.164 5189 A CA 1.172 53.235 52.037 0.044 0.000 0.644 5189 A CB -0.336 18.672 19.000 0.014 0.000 0.805 5189 A HN 0.307 nan 8.150 nan 0.000 0.449 5190 M N -1.795 117.866 119.600 0.101 0.000 2.556 5190 M HA 0.169 4.649 4.480 0.000 0.000 0.245 5190 M C 1.354 177.713 176.300 0.099 0.000 1.128 5190 M CA 0.854 56.225 55.300 0.119 0.000 1.069 5190 M CB 0.384 33.108 32.600 0.207 0.000 1.469 5190 M HN 0.615 nan 8.290 nan 0.000 0.494 5191 G N 0.457 109.311 108.800 0.091 0.000 2.159 5191 G HA2 -0.190 3.771 3.960 0.000 0.000 0.227 5191 G HA3 -0.190 3.771 3.960 0.000 0.000 0.227 5191 G C 0.041 174.968 174.900 0.044 0.000 0.986 5191 G CA -0.273 44.872 45.100 0.076 0.000 0.651 5191 G HN 0.267 nan 8.290 nan 0.000 0.523 5192 V N 2.261 122.196 119.914 0.035 0.000 2.540 5192 V HA 0.151 4.271 4.120 0.000 0.000 0.297 5192 V C 1.933 177.966 176.094 -0.101 0.000 1.024 5192 V CA 1.144 63.416 62.300 -0.048 0.000 1.105 5192 V CB 1.027 32.800 31.823 -0.084 0.000 0.938 5192 V HN 0.411 nan 8.190 nan 0.000 0.482 5193 M N 3.264 122.792 119.600 -0.120 0.000 2.123 5193 M HA 0.042 4.522 4.480 0.000 0.000 0.263 5193 M C 0.804 176.984 176.300 -0.199 0.000 1.069 5193 M CA 1.419 56.630 55.300 -0.149 0.000 1.133 5193 M CB -0.074 32.468 32.600 -0.098 0.000 1.356 5193 M HN 0.964 nan 8.290 nan 0.000 0.415 5194 N N -1.948 116.619 118.700 -0.222 0.000 3.020 5194 N HA 0.185 4.925 4.740 0.000 0.000 0.248 5194 N C -1.929 173.402 175.510 -0.298 0.000 1.480 5194 N CA -0.663 52.251 53.050 -0.227 0.000 0.874 5194 N CB 1.216 39.635 38.487 -0.113 0.000 1.433 5194 N HN -0.085 nan 8.380 nan 0.000 0.530 5195 Y N -0.164 120.074 120.300 -0.104 0.000 2.341 5195 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 5195 Y C 0.273 176.109 175.900 -0.106 0.000 1.014 5195 Y CA -0.251 57.772 58.100 -0.128 0.000 1.111 5195 Y CB 1.432 39.792 38.460 -0.166 0.000 1.194 5195 Y HN 0.765 nan 8.280 nan 0.000 0.462 5196 E N 0.255 120.507 120.200 0.088 0.000 2.442 5196 E HA 0.562 4.912 4.350 0.000 0.000 0.271 5196 E C -1.091 175.525 176.600 0.027 0.000 1.002 5196 E CA -0.778 55.648 56.400 0.043 0.000 0.864 5196 E CB 1.268 30.984 29.700 0.026 0.000 1.573 5196 E HN 0.445 nan 8.360 nan 0.000 0.456 5197 M N -0.357 119.258 119.600 0.025 0.000 2.414 5197 M HA 0.347 4.827 4.480 0.000 0.000 0.357 5197 M C -0.252 176.056 176.300 0.014 0.000 1.059 5197 M CA 0.187 55.497 55.300 0.017 0.000 0.959 5197 M CB 0.670 33.287 32.600 0.029 0.000 1.522 5197 M HN 0.545 nan 8.290 nan 0.000 0.551 5198 E N -0.710 119.497 120.200 0.012 0.000 2.505 5198 E HA 0.058 4.408 4.350 0.000 0.000 0.212 5198 E C 1.817 178.417 176.600 -0.001 0.000 0.825 5198 E CA 0.614 57.020 56.400 0.008 0.000 1.333 5198 E CB 0.406 30.114 29.700 0.014 0.000 1.319 5198 E HN 0.307 nan 8.360 nan 0.000 0.658 5199 S N 0.973 116.673 115.700 -0.001 0.000 2.382 5199 S HA -0.111 4.359 4.470 0.000 0.000 0.228 5199 S C 2.236 176.831 174.600 -0.007 0.000 1.027 5199 S CA 0.998 59.194 58.200 -0.006 0.000 0.991 5199 S CB -0.339 62.856 63.200 -0.007 0.000 0.823 5199 S HN 0.230 nan 8.310 nan 0.000 0.469 5200 A N 1.964 124.783 122.820 -0.002 0.000 1.865 5200 A HA -0.086 4.234 4.320 0.000 0.000 0.217 5200 A C 2.478 180.074 177.584 0.021 0.000 1.191 5200 A CA 2.349 54.394 52.037 0.013 0.000 0.623 5200 A CB -1.789 17.222 19.000 0.020 0.000 0.826 5200 A HN 0.583 nan 8.150 nan 0.000 0.444 5201 T N -0.080 114.481 114.554 0.010 0.000 2.701 5201 T HA -0.119 4.231 4.350 0.000 0.000 0.263 5201 T C 1.889 176.534 174.700 -0.091 0.000 1.040 5201 T CA 1.486 63.585 62.100 -0.003 0.000 1.147 5201 T CB -0.449 68.424 68.868 0.008 0.000 0.865 5201 T HN 0.356 nan 8.240 nan 0.000 0.426 5202 L N 0.848 122.015 121.223 -0.093 0.000 1.989 5202 L HA -0.060 4.281 4.340 0.000 0.000 0.211 5202 L C 2.065 178.852 176.870 -0.137 0.000 1.071 5202 L CA 1.682 56.432 54.840 -0.151 0.000 0.749 5202 L CB -0.749 41.253 42.059 -0.095 0.000 0.890 5202 L HN 0.099 nan 8.230 nan 0.000 0.431 5203 L N -0.585 120.606 121.223 -0.055 0.000 2.046 5203 L HA -0.159 4.181 4.340 0.000 0.000 0.208 5203 L C 2.508 179.394 176.870 0.027 0.000 1.077 5203 L CA 2.220 57.055 54.840 -0.007 0.000 0.747 5203 L CB -1.655 40.415 42.059 0.018 0.000 0.896 5203 L HN 0.337 nan 8.230 nan 0.000 0.432 5204 T N 0.018 114.594 114.554 0.036 0.000 2.737 5204 T HA -0.228 4.122 4.350 0.000 0.000 0.265 5204 T C 1.815 176.485 174.700 -0.050 0.000 1.038 5204 T CA 1.856 64.020 62.100 0.107 0.000 1.144 5204 T CB -0.285 68.661 68.868 0.131 0.000 0.866 5204 T HN 0.475 nan 8.240 nan 0.000 0.434 5205 M N 0.262 119.700 119.600 -0.271 0.000 2.229 5205 M HA 0.005 4.485 4.480 0.000 0.000 0.264 5205 M C 2.208 178.272 176.300 -0.393 0.000 1.063 5205 M CA 1.429 56.350 55.300 -0.632 0.000 1.114 5205 M CB -1.067 30.712 32.600 -1.368 0.000 1.387 5205 M HN 0.178 nan 8.290 nan 0.000 0.420 5206 C N 1.351 120.500 119.300 -0.251 0.000 2.500 5206 C HA 0.179 4.639 4.460 0.000 0.000 0.279 5206 C C 3.282 178.268 174.990 -0.006 0.000 1.288 5206 C CA 0.968 59.905 59.018 -0.135 0.000 1.710 5206 C CB -1.112 26.569 27.740 -0.098 0.000 2.052 5206 C HN 0.760 nan 8.230 nan 0.000 0.488 5207 A N 1.038 123.903 122.820 0.074 0.000 2.019 5207 A HA -0.120 4.201 4.320 0.000 0.000 0.219 5207 A C 2.142 179.887 177.584 0.267 0.000 1.164 5207 A CA 2.124 54.287 52.037 0.211 0.000 0.644 5207 A CB -0.549 18.641 19.000 0.317 0.000 0.805 5207 A HN 0.711 nan 8.150 nan 0.000 0.449 5208 S N -2.083 113.650 115.700 0.057 0.000 2.556 5208 S HA 0.178 4.648 4.470 0.000 0.000 0.216 5208 S C 1.028 175.582 174.600 -0.076 0.000 0.970 5208 S CA 0.215 58.313 58.200 -0.171 0.000 0.912 5208 S CB 0.138 62.958 63.200 -0.633 0.000 0.790 5208 S HN 0.616 nan 8.310 nan 0.000 0.504 5209 Q N 0.415 120.196 119.800 -0.033 0.000 2.118 5209 Q HA 0.358 4.698 4.340 0.000 0.000 0.219 5209 Q C 0.593 176.606 176.000 0.022 0.000 0.794 5209 Q CA 0.083 55.880 55.803 -0.011 0.000 1.035 5209 Q CB 1.077 29.791 28.738 -0.040 0.000 1.177 5209 Q HN 0.661 nan 8.270 nan 0.000 0.478 5210 G N 1.383 110.209 108.800 0.044 0.000 2.198 5210 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 5210 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 5210 G C -0.507 174.435 174.900 0.070 0.000 1.042 5210 G CA -0.074 45.062 45.100 0.060 0.000 0.791 5210 G HN 0.141 nan 8.290 nan 0.000 0.502 5211 L N -0.117 121.150 121.223 0.075 0.000 2.334 5211 L HA 0.643 4.983 4.340 0.000 0.000 0.276 5211 L C 0.900 177.848 176.870 0.130 0.000 1.014 5211 L CA -1.143 53.772 54.840 0.125 0.000 0.815 5211 L CB 1.500 43.640 42.059 0.135 0.000 1.268 5211 L HN 0.235 nan 8.230 nan 0.000 0.428 5212 R N 1.791 122.385 120.500 0.157 0.000 2.349 5212 R HA 0.833 5.173 4.340 0.000 0.000 0.299 5212 R C -0.756 175.652 176.300 0.180 0.000 1.027 5212 R CA -0.565 55.614 56.100 0.130 0.000 0.958 5212 R CB 1.378 31.730 30.300 0.086 0.000 1.047 5212 R HN 0.738 nan 8.270 nan 0.000 0.468 5213 A N 1.206 124.103 122.820 0.128 0.000 2.572 5213 A HA 0.817 5.138 4.320 0.000 0.000 0.295 5213 A C -0.918 176.712 177.584 0.076 0.000 1.072 5213 A CA -0.560 51.554 52.037 0.128 0.000 0.691 5213 A CB 2.324 21.379 19.000 0.091 0.000 1.291 5213 A HN 0.767 nan 8.150 nan 0.000 0.404 5214 G N -0.273 108.568 108.800 0.067 0.000 2.695 5214 G HA2 0.662 4.622 3.960 0.000 0.000 0.290 5214 G HA3 0.662 4.622 3.960 0.000 0.000 0.290 5214 G C -1.329 173.592 174.900 0.035 0.000 1.410 5214 G CA -0.456 44.666 45.100 0.038 0.000 0.844 5214 G HN 0.920 nan 8.290 nan 0.000 0.478 5215 M N 1.080 120.693 119.600 0.022 0.000 2.378 5215 M HA 0.635 5.115 4.480 0.000 0.000 0.289 5215 M C -1.842 174.466 176.300 0.014 0.000 1.136 5215 M CA -0.863 54.449 55.300 0.020 0.000 0.917 5215 M CB 2.349 34.958 32.600 0.016 0.000 1.669 5215 M HN 0.562 nan 8.290 nan 0.000 0.461 5216 V N 3.677 123.600 119.914 0.015 0.000 2.823 5216 V HA 1.031 5.152 4.120 0.000 0.000 0.312 5216 V C -1.379 174.725 176.094 0.017 0.000 1.072 5216 V CA -0.128 62.181 62.300 0.015 0.000 0.937 5216 V CB 1.983 33.813 31.823 0.012 0.000 1.013 5216 V HN 1.019 nan 8.190 nan 0.000 0.430 5217 A N 3.604 126.436 122.820 0.019 0.000 2.594 5217 A HA 0.958 5.278 4.320 0.000 0.000 0.291 5217 A C -0.345 177.253 177.584 0.024 0.000 1.105 5217 A CA -0.173 51.876 52.037 0.020 0.000 0.694 5217 A CB 1.889 20.898 19.000 0.015 0.000 1.291 5217 A HN 1.561 nan 8.150 nan 0.000 0.410 5218 G N -0.406 108.409 108.800 0.024 0.000 2.416 5218 G HA2 0.556 4.516 3.960 0.000 0.000 0.329 5218 G HA3 0.556 4.516 3.960 0.000 0.000 0.329 5218 G C -0.865 174.046 174.900 0.018 0.000 1.173 5218 G CA -0.471 44.644 45.100 0.024 0.000 0.929 5218 G HN 0.920 nan 8.290 nan 0.000 0.475 5219 V N 2.660 122.582 119.914 0.013 0.000 2.488 5219 V HA 0.176 4.296 4.120 0.000 0.000 0.277 5219 V C 1.238 177.337 176.094 0.007 0.000 1.046 5219 V CA 0.013 62.315 62.300 0.004 0.000 0.986 5219 V CB 0.894 32.711 31.823 -0.010 0.000 0.989 5219 V HN 0.767 nan 8.190 nan 0.000 0.475 5220 I N 3.175 123.753 120.570 0.013 0.000 4.187 5220 I HA 0.520 4.691 4.170 0.000 0.000 0.326 5220 I C 0.225 176.353 176.117 0.019 0.000 1.302 5220 I CA 0.321 61.632 61.300 0.018 0.000 1.196 5220 I CB 1.128 39.145 38.000 0.027 0.000 1.095 5220 I HN 0.412 nan 8.210 nan 0.000 0.411 5221 V N 1.564 121.486 119.914 0.014 0.000 2.969 5221 V HA 0.466 4.586 4.120 0.000 0.000 0.304 5221 V C -1.751 174.342 176.094 -0.002 0.000 1.192 5221 V CA -0.545 61.763 62.300 0.012 0.000 0.962 5221 V CB 2.303 34.141 31.823 0.025 0.000 1.045 5221 V HN 0.350 nan 8.190 nan 0.000 0.428 5222 N N 4.752 123.449 118.700 -0.004 0.000 2.392 5222 N HA 0.409 5.149 4.740 0.000 0.000 0.283 5222 N C 0.421 175.931 175.510 -0.000 0.000 1.003 5222 N CA -0.613 52.428 53.050 -0.015 0.000 0.892 5222 N CB 1.811 40.282 38.487 -0.026 0.000 1.193 5222 N HN 0.600 nan 8.380 nan 0.000 0.487 5223 R N 1.105 121.608 120.500 0.005 0.000 2.323 5223 R HA -0.000 4.340 4.340 0.000 0.000 0.198 5223 R C 1.384 177.702 176.300 0.029 0.000 0.988 5223 R CA 0.611 56.727 56.100 0.028 0.000 1.041 5223 R CB -0.338 29.999 30.300 0.062 0.000 0.926 5223 R HN 0.683 nan 8.270 nan 0.000 0.476 5224 T N -2.678 111.883 114.554 0.012 0.000 3.040 5224 T HA 0.022 4.372 4.350 0.000 0.000 0.252 5224 T C 0.989 175.697 174.700 0.013 0.000 1.064 5224 T CA -0.163 61.945 62.100 0.013 0.000 1.110 5224 T CB 0.339 69.207 68.868 0.000 0.000 0.921 5224 T HN 0.285 nan 8.240 nan 0.000 0.480 5225 Q N 0.004 119.809 119.800 0.009 0.000 2.495 5225 Q HA 0.470 4.810 4.340 0.000 0.000 0.283 5225 Q C -0.915 175.093 176.000 0.013 0.000 1.097 5225 Q CA -1.042 54.767 55.803 0.010 0.000 0.836 5225 Q CB 1.429 30.170 28.738 0.005 0.000 1.426 5225 Q HN 0.158 nan 8.270 nan 0.000 0.459 5226 Q N 0.826 120.634 119.800 0.014 0.000 2.735 5226 Q HA 0.126 4.466 4.340 0.000 0.000 0.380 5226 Q C -1.120 174.889 176.000 0.015 0.000 1.060 5226 Q CA -0.134 55.679 55.803 0.017 0.000 1.025 5226 Q CB 0.545 29.293 28.738 0.017 0.000 1.350 5226 Q HN 0.467 nan 8.270 nan 0.000 0.424 5227 E N 1.702 121.909 120.200 0.012 0.000 2.029 5227 E HA 0.024 4.374 4.350 0.000 0.000 0.276 5227 E C -0.375 176.234 176.600 0.014 0.000 1.163 5227 E CA -0.269 56.137 56.400 0.011 0.000 0.909 5227 E CB 0.216 29.920 29.700 0.007 0.000 1.046 5227 E HN 0.231 nan 8.360 nan 0.000 0.406 5228 I N 6.985 127.564 120.570 0.015 0.000 2.662 5228 I HA 0.040 4.210 4.170 0.000 0.000 0.285 5228 I C -1.822 174.304 176.117 0.016 0.000 1.161 5228 I CA -2.191 59.120 61.300 0.017 0.000 1.415 5228 I CB -0.060 37.949 38.000 0.016 0.000 1.385 5228 I HN 0.462 nan 8.210 nan 0.000 0.552 5229 P HA 0.081 nan 4.420 nan 0.000 0.263 5229 P C -0.166 177.143 177.300 0.015 0.000 1.276 5229 P CA 0.126 63.236 63.100 0.018 0.000 0.986 5229 P CB 0.030 31.744 31.700 0.024 0.000 1.105 5233 T N 2.070 116.633 114.554 0.014 0.000 2.746 5233 T HA -0.134 4.216 4.350 0.000 0.000 0.267 5233 T C 1.807 176.519 174.700 0.019 0.000 1.039 5233 T CA 1.562 63.671 62.100 0.015 0.000 1.142 5233 T CB -0.261 68.613 68.868 0.010 0.000 0.866 5233 T HN 0.115 nan 8.240 nan 0.000 0.444 5234 M N 1.425 121.035 119.600 0.017 0.000 2.149 5234 M HA -0.098 4.382 4.480 0.000 0.000 0.261 5234 M C 2.201 178.513 176.300 0.020 0.000 1.064 5234 M CA 1.696 57.006 55.300 0.017 0.000 1.102 5234 M CB -0.540 32.067 32.600 0.012 0.000 1.369 5234 M HN 0.211 nan 8.290 nan 0.000 0.408 5235 K N 0.359 120.770 120.400 0.019 0.000 1.985 5235 K HA -0.224 4.096 4.320 0.000 0.000 0.210 5235 K C 2.031 178.654 176.600 0.038 0.000 1.047 5235 K CA 2.116 58.414 56.287 0.018 0.000 0.932 5235 K CB -0.332 32.175 32.500 0.012 0.000 0.716 5235 K HN 0.668 nan 8.250 nan 0.000 0.439 5236 Q N -0.595 119.241 119.800 0.060 0.000 2.167 5236 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 5236 Q C 1.674 177.798 176.000 0.206 0.000 0.970 5236 Q CA 1.684 57.563 55.803 0.127 0.000 0.855 5236 Q CB -0.331 28.477 28.738 0.116 0.000 0.911 5236 Q HN 0.164 nan 8.270 nan 0.000 0.438 5237 T N 1.435 116.050 114.554 0.103 0.000 2.737 5237 T HA -0.177 4.173 4.350 0.000 0.000 0.265 5237 T C 1.619 176.376 174.700 0.094 0.000 1.038 5237 T CA 1.426 63.574 62.100 0.080 0.000 1.144 5237 T CB -0.172 68.715 68.868 0.030 0.000 0.866 5237 T HN 0.458 nan 8.240 nan 0.000 0.434 5238 E N 0.916 121.152 120.200 0.060 0.000 2.058 5238 E HA -0.151 4.199 4.350 0.000 0.000 0.194 5238 E C 2.314 178.934 176.600 0.032 0.000 0.997 5238 E CA 1.338 57.760 56.400 0.036 0.000 0.801 5238 E CB -0.076 29.631 29.700 0.012 0.000 0.746 5238 E HN 0.353 nan 8.360 nan 0.000 0.450 5239 S N -0.307 115.411 115.700 0.030 0.000 2.383 5239 S HA -0.186 4.285 4.470 0.000 0.000 0.229 5239 S C 1.653 176.212 174.600 -0.068 0.000 1.030 5239 S CA 1.504 59.683 58.200 -0.034 0.000 1.002 5239 S CB -0.421 62.738 63.200 -0.068 0.000 0.829 5239 S HN 0.428 nan 8.310 nan 0.000 0.467 5240 H N 1.110 120.172 119.070 -0.013 0.000 2.357 5240 H HA 0.179 4.735 4.556 0.000 0.000 0.301 5240 H C 2.323 177.644 175.328 -0.012 0.000 1.082 5240 H CA 1.292 57.333 56.048 -0.011 0.000 1.342 5240 H CB -0.332 29.426 29.762 -0.007 0.000 1.389 5240 H HN 0.413 nan 8.280 nan 0.000 0.511 5241 A N 0.189 123.073 122.820 0.107 0.000 1.930 5241 A HA -0.098 4.223 4.320 0.000 0.000 0.217 5241 A C 2.506 180.101 177.584 0.019 0.000 1.175 5241 A CA 1.355 53.423 52.037 0.053 0.000 0.627 5241 A CB -0.707 18.319 19.000 0.042 0.000 0.815 5241 A HN 0.243 nan 8.150 nan 0.000 0.443 5242 V N 0.194 120.109 119.914 0.002 0.000 2.343 5242 V HA -0.267 3.853 4.120 0.000 0.000 0.247 5242 V C 2.528 178.604 176.094 -0.029 0.000 1.051 5242 V CA 2.409 64.696 62.300 -0.021 0.000 1.036 5242 V CB -0.604 31.196 31.823 -0.039 0.000 0.654 5242 V HN 0.685 nan 8.190 nan 0.000 0.451 5243 K N -0.098 120.279 120.400 -0.038 0.000 2.057 5243 K HA -0.136 4.184 4.320 0.000 0.000 0.207 5243 K C 2.041 178.628 176.600 -0.022 0.000 1.049 5243 K CA 1.560 57.821 56.287 -0.044 0.000 0.931 5243 K CB -0.225 32.229 32.500 -0.075 0.000 0.714 5243 K HN 0.410 nan 8.250 nan 0.000 0.440 5244 I N 0.077 120.645 120.570 -0.004 0.000 2.179 5244 I HA -0.254 3.917 4.170 0.000 0.000 0.242 5244 I C 2.233 178.346 176.117 -0.007 0.000 1.088 5244 I CA 0.867 62.168 61.300 0.001 0.000 1.357 5244 I CB -0.151 37.859 38.000 0.016 0.000 1.051 5244 I HN 0.060 nan 8.210 nan 0.000 0.409 5245 V N 0.197 120.107 119.914 -0.006 0.000 2.515 5245 V HA -0.176 3.944 4.120 0.000 0.000 0.250 5245 V C 2.255 178.341 176.094 -0.014 0.000 1.058 5245 V CA 1.539 63.834 62.300 -0.008 0.000 1.064 5245 V CB 0.212 32.034 31.823 -0.002 0.000 0.675 5245 V HN 0.217 nan 8.190 nan 0.000 0.461 5246 V N -0.015 119.888 119.914 -0.018 0.000 2.407 5246 V HA -0.140 3.980 4.120 0.000 0.000 0.245 5246 V C 2.476 178.557 176.094 -0.021 0.000 1.041 5246 V CA 2.003 64.290 62.300 -0.021 0.000 1.040 5246 V CB -0.527 31.281 31.823 -0.026 0.000 0.671 5246 V HN 0.658 nan 8.190 nan 0.000 0.455 5247 E N 1.148 121.336 120.200 -0.021 0.000 2.110 5247 E HA -0.169 4.181 4.350 0.000 0.000 0.193 5247 E C 2.080 178.667 176.600 -0.023 0.000 0.988 5247 E CA 1.677 58.065 56.400 -0.021 0.000 0.804 5247 E CB -0.417 29.272 29.700 -0.019 0.000 0.745 5247 E HN 0.500 nan 8.360 nan 0.000 0.458 5248 A N 0.804 123.610 122.820 -0.023 0.000 1.898 5248 A HA 0.004 4.325 4.320 0.000 0.000 0.216 5248 A C 2.465 180.031 177.584 -0.030 0.000 1.181 5248 A CA 1.931 53.951 52.037 -0.029 0.000 0.620 5248 A CB -1.050 17.933 19.000 -0.028 0.000 0.819 5248 A HN 0.393 nan 8.150 nan 0.000 0.442 5249 A N -0.328 122.476 122.820 -0.026 0.000 1.908 5249 A HA -0.214 4.106 4.320 0.000 0.000 0.218 5249 A C 2.236 179.803 177.584 -0.028 0.000 1.181 5249 A CA 1.793 53.813 52.037 -0.028 0.000 0.627 5249 A CB -0.557 18.427 19.000 -0.025 0.000 0.818 5249 A HN 0.538 nan 8.150 nan 0.000 0.445 5250 R N -0.484 120.001 120.500 -0.024 0.000 2.103 5250 R HA -0.158 4.182 4.340 0.000 0.000 0.242 5250 R C 2.170 178.456 176.300 -0.023 0.000 1.142 5250 R CA 1.845 57.932 56.100 -0.022 0.000 0.960 5250 R CB -0.200 30.088 30.300 -0.019 0.000 0.858 5250 R HN 0.525 nan 8.270 nan 0.000 0.439 5251 R N -0.302 120.182 120.500 -0.027 0.000 2.316 5251 R HA 0.007 4.347 4.340 0.000 0.000 0.202 5251 R C 1.454 177.735 176.300 -0.031 0.000 1.029 5251 R CA 0.574 56.656 56.100 -0.030 0.000 1.018 5251 R CB 0.178 30.455 30.300 -0.038 0.000 0.888 5251 R HN 0.267 nan 8.270 nan 0.000 0.471 5252 L N -0.064 121.140 121.223 -0.032 0.000 2.766 5252 L HA 0.161 4.502 4.340 0.000 0.000 0.242 5252 L C -0.095 176.758 176.870 -0.029 0.000 1.136 5252 L CA -0.423 54.398 54.840 -0.031 0.000 0.933 5252 L CB 0.253 42.291 42.059 -0.035 0.000 1.241 5252 L HN 0.024 nan 8.230 nan 0.000 0.522 5253 L N 0.000 121.207 121.223 -0.027 0.000 2.949 5253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 5253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502