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 2hrd_1_E DATA FIRST_RESID 5002 DATA SEQUENCE SKSDVFHLGL TKNDLQGAQL AIVPGDPERV EKIAALMDKP VKLASHREFT DATA SEQUENCE SWRAELDGKA VIVCSTGIGG PSTSIAVEEL AQLGIRTFLR IGTTGAIQPH DATA SEQUENCE INVGDVLVTT ASVRLDGASL HFAPMEFPAV ADFACTTALV EAAKSIGATT DATA SEQUENCE HVGVTASSDT FYPGQERYDT YSGRVVRRFK GSMEEWQAMG VMNYEMESAT DATA SEQUENCE LLTMCASQGL RAGMVAGVIV NRTQQEIPNA ETMKQTESHA VKIVVEAARR DATA SEQUENCE LL 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 5002 S HA 0.000 nan 4.470 nan 0.000 0.327 5002 S C 0.000 174.598 174.600 -0.003 0.000 1.055 5002 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 5002 S CB 0.000 63.203 63.200 0.004 0.000 0.593 5003 K N 0.513 120.908 120.400 -0.008 0.000 2.404 5003 K HA 0.223 4.553 4.320 0.017 0.000 0.194 5003 K C 0.355 176.949 176.600 -0.009 0.000 1.023 5003 K CA 0.043 56.326 56.287 -0.006 0.000 1.094 5003 K CB 0.432 32.930 32.500 -0.003 0.000 0.841 5003 K HN 0.328 nan 8.250 nan 0.000 0.523 5004 S N 0.618 116.307 115.700 -0.018 0.000 2.538 5004 S HA 0.320 4.800 4.470 0.017 0.000 0.288 5004 S C -0.542 174.054 174.600 -0.005 0.000 1.108 5004 S CA -0.639 57.549 58.200 -0.021 0.000 0.971 5004 S CB 1.607 64.768 63.200 -0.065 0.000 1.041 5004 S HN 0.090 nan 8.310 nan 0.000 0.483 5005 D N 1.686 122.088 120.400 0.003 0.000 2.349 5005 D HA 0.123 4.773 4.640 0.017 0.000 0.215 5005 D C 0.731 177.046 176.300 0.026 0.000 1.016 5005 D CA 0.847 54.856 54.000 0.014 0.000 0.870 5005 D CB 0.475 41.284 40.800 0.015 0.000 0.917 5005 D HN 0.459 nan 8.370 nan 0.000 0.524 5006 V N -2.628 117.299 119.914 0.022 0.000 3.040 5006 V HA 0.377 4.507 4.120 0.017 0.000 0.312 5006 V C 0.736 176.855 176.094 0.041 0.000 1.115 5006 V CA -1.013 61.315 62.300 0.046 0.000 0.998 5006 V CB 1.776 33.622 31.823 0.038 0.000 1.042 5006 V HN -0.178 nan 8.190 nan 0.000 0.433 5007 F N 1.196 121.084 119.950 -0.102 0.000 2.206 5007 F HA 0.108 4.645 4.527 0.016 0.000 0.298 5007 F C 1.845 177.435 175.800 -0.351 0.000 1.090 5007 F CA 2.350 60.206 58.000 -0.239 0.000 1.323 5007 F CB -0.104 38.709 39.000 -0.312 0.000 1.028 5007 F HN 0.835 nan 8.300 nan 0.000 0.492 5008 H N -1.326 117.619 119.070 -0.208 0.000 2.481 5008 H HA 0.238 4.804 4.556 0.017 0.000 0.291 5008 H C 2.081 177.284 175.328 -0.208 0.000 1.009 5008 H CA 0.947 56.828 56.048 -0.279 0.000 1.282 5008 H CB -0.131 29.505 29.762 -0.210 0.000 1.457 5008 H HN 0.113 nan 8.280 nan 0.000 0.525 5009 L N -0.237 120.948 121.223 -0.064 0.000 2.291 5009 L HA 0.103 4.453 4.340 0.017 0.000 0.214 5009 L C 1.146 178.082 176.870 0.111 0.000 1.120 5009 L CA 0.762 55.612 54.840 0.017 0.000 0.799 5009 L CB -0.318 41.727 42.059 -0.025 0.000 0.925 5009 L HN 0.561 nan 8.230 nan 0.000 0.446 5010 G N 1.181 109.940 108.800 -0.068 0.000 2.246 5010 G HA2 -0.265 3.705 3.960 0.017 0.000 0.273 5010 G HA3 -0.265 3.705 3.960 0.017 0.000 0.273 5010 G C -0.167 174.765 174.900 0.053 0.000 1.055 5010 G CA 0.047 45.105 45.100 -0.071 0.000 0.851 5010 G HN 0.249 nan 8.290 nan 0.000 0.500 5011 L N 0.034 121.272 121.223 0.025 0.000 2.341 5011 L HA 0.810 5.160 4.340 0.017 0.000 0.267 5011 L C 0.805 177.683 176.870 0.014 0.000 1.009 5011 L CA -0.618 54.240 54.840 0.029 0.000 0.819 5011 L CB 2.337 44.419 42.059 0.038 0.000 1.323 5011 L HN 0.341 nan 8.230 nan 0.000 0.425 5012 T N -3.176 111.385 114.554 0.011 0.000 2.952 5012 T HA 0.290 4.650 4.350 0.017 0.000 0.286 5012 T C 0.714 175.419 174.700 0.009 0.000 1.024 5012 T CA -0.825 61.280 62.100 0.008 0.000 1.029 5012 T CB 2.144 71.014 68.868 0.004 0.000 1.094 5012 T HN 0.618 nan 8.240 nan 0.000 0.515 5013 K N 0.404 120.809 120.400 0.009 0.000 2.063 5013 K HA -0.221 4.109 4.320 0.017 0.000 0.208 5013 K C 2.055 178.657 176.600 0.003 0.000 1.048 5013 K CA 1.740 58.032 56.287 0.007 0.000 0.928 5013 K CB -0.360 32.144 32.500 0.007 0.000 0.713 5013 K HN 0.648 nan 8.250 nan 0.000 0.442 5014 N N 1.421 120.121 118.700 0.001 0.000 2.137 5014 N HA -0.184 4.566 4.740 0.017 0.000 0.190 5014 N C 1.121 176.628 175.510 -0.005 0.000 1.017 5014 N CA 1.860 54.908 53.050 -0.003 0.000 0.859 5014 N CB -0.183 38.302 38.487 -0.004 0.000 1.002 5014 N HN 0.196 nan 8.380 nan 0.000 0.428 5015 D N -0.417 119.980 120.400 -0.004 0.000 2.182 5015 D HA -0.121 4.529 4.640 0.017 0.000 0.201 5015 D C 1.636 177.932 176.300 -0.005 0.000 0.986 5015 D CA 0.651 54.647 54.000 -0.008 0.000 0.847 5015 D CB -0.155 40.644 40.800 -0.003 0.000 0.942 5015 D HN 0.280 nan 8.370 nan 0.000 0.467 5016 L N 0.407 121.629 121.223 -0.001 0.000 2.291 5016 L HA -0.015 4.335 4.340 0.017 0.000 0.214 5016 L C 0.818 177.685 176.870 -0.005 0.000 1.120 5016 L CA 0.688 55.527 54.840 -0.002 0.000 0.799 5016 L CB -0.441 41.616 42.059 -0.004 0.000 0.925 5016 L HN 0.027 nan 8.230 nan 0.000 0.446 5017 Q N -0.336 119.461 119.800 -0.006 0.000 2.434 5017 Q HA -0.290 4.060 4.340 0.017 0.000 0.299 5017 Q C 1.118 177.113 176.000 -0.008 0.000 1.286 5017 Q CA 0.404 56.203 55.803 -0.007 0.000 0.872 5017 Q CB -2.179 26.555 28.738 -0.006 0.000 1.193 5017 Q HN 0.639 nan 8.270 nan 0.000 0.466 5018 G N -1.761 107.034 108.800 -0.009 0.000 2.143 5018 G HA2 -0.270 3.700 3.960 0.017 0.000 0.249 5018 G HA3 -0.270 3.700 3.960 0.017 0.000 0.249 5018 G C 0.294 175.183 174.900 -0.020 0.000 0.981 5018 G CA 0.280 45.373 45.100 -0.012 0.000 0.665 5018 G HN 1.155 nan 8.290 nan 0.000 0.528 5019 A N -0.432 122.374 122.820 -0.023 0.000 2.540 5019 A HA 0.544 4.874 4.320 0.017 0.000 0.239 5019 A C 1.079 178.628 177.584 -0.059 0.000 1.061 5019 A CA 1.368 53.383 52.037 -0.037 0.000 0.758 5019 A CB 0.218 19.198 19.000 -0.032 0.000 0.991 5019 A HN 0.587 nan 8.150 nan 0.000 0.502 5020 Q N 0.820 120.574 119.800 -0.077 0.000 2.164 5020 Q HA 0.321 4.671 4.340 0.017 0.000 0.226 5020 Q C -0.559 175.335 176.000 -0.176 0.000 0.813 5020 Q CA 0.008 55.747 55.803 -0.106 0.000 0.978 5020 Q CB 0.734 29.430 28.738 -0.070 0.000 1.149 5020 Q HN 0.727 nan 8.270 nan 0.000 0.489 5021 L N 0.700 121.824 121.223 -0.166 0.000 2.385 5021 L HA 0.791 5.141 4.340 0.017 0.000 0.273 5021 L C -1.696 175.055 176.870 -0.199 0.000 0.990 5021 L CA -0.644 54.072 54.840 -0.205 0.000 0.821 5021 L CB 1.674 43.663 42.059 -0.118 0.000 1.279 5021 L HN -0.090 nan 8.230 nan 0.000 0.412 5022 A N 5.789 128.438 122.820 -0.284 0.000 2.355 5022 A HA 0.721 5.051 4.320 0.017 0.000 0.317 5022 A C -0.936 176.626 177.584 -0.037 0.000 1.094 5022 A CA -0.559 51.393 52.037 -0.142 0.000 0.764 5022 A CB 1.051 19.968 19.000 -0.138 0.000 1.230 5022 A HN 0.677 nan 8.150 nan 0.000 0.448 5023 I N 2.489 123.068 120.570 0.015 0.000 2.331 5023 I HA 0.372 4.552 4.170 0.017 0.000 0.292 5023 I C -0.221 175.943 176.117 0.079 0.000 0.998 5023 I CA -0.610 60.715 61.300 0.041 0.000 1.267 5023 I CB 1.775 39.786 38.000 0.019 0.000 1.386 5023 I HN 0.455 nan 8.210 nan 0.000 0.476 5024 V N 5.443 125.417 119.914 0.100 0.000 2.276 5024 V HA 0.485 4.615 4.120 0.017 0.000 0.268 5024 V C -2.550 173.588 176.094 0.073 0.000 1.032 5024 V CA -1.901 60.469 62.300 0.116 0.000 0.810 5024 V CB 0.361 32.290 31.823 0.176 0.000 1.060 5024 V HN 0.464 nan 8.190 nan 0.000 0.446 5025 P HA 0.298 nan 4.420 nan 0.000 0.276 5025 P C 1.023 178.342 177.300 0.031 0.000 1.252 5025 P CA 0.264 63.381 63.100 0.028 0.000 0.802 5025 P CB 1.882 33.586 31.700 0.008 0.000 1.035 5026 G N 0.257 109.065 108.800 0.014 0.000 2.408 5026 G HA2 -0.098 3.872 3.960 0.017 0.000 0.215 5026 G HA3 -0.098 3.872 3.960 0.017 0.000 0.215 5026 G C 0.326 175.218 174.900 -0.014 0.000 1.156 5026 G CA 0.456 45.558 45.100 0.004 0.000 0.793 5026 G HN 0.511 nan 8.290 nan 0.000 0.535 5027 D N 0.298 120.687 120.400 -0.018 0.000 2.316 5027 D HA 0.288 4.938 4.640 0.017 0.000 0.245 5027 D C -1.394 174.890 176.300 -0.027 0.000 1.171 5027 D CA -2.462 51.519 54.000 -0.032 0.000 0.856 5027 D CB 1.926 42.705 40.800 -0.035 0.000 1.090 5027 D HN -0.064 nan 8.370 nan 0.000 0.476 5028 P HA -0.149 nan 4.420 nan 0.000 0.217 5028 P C 0.980 178.268 177.300 -0.021 0.000 1.148 5028 P CA 0.955 64.049 63.100 -0.009 0.000 0.828 5028 P CB 0.340 32.029 31.700 -0.018 0.000 0.783 5029 E N -0.795 119.383 120.200 -0.037 0.000 2.268 5029 E HA -0.150 4.210 4.350 0.017 0.000 0.195 5029 E C 2.118 178.668 176.600 -0.084 0.000 0.995 5029 E CA 0.399 56.768 56.400 -0.052 0.000 0.836 5029 E CB -0.129 29.545 29.700 -0.045 0.000 0.763 5029 E HN 0.039 nan 8.360 nan 0.000 0.491 5030 R N -0.282 120.172 120.500 -0.076 0.000 2.275 5030 R HA -0.009 4.341 4.340 0.017 0.000 0.199 5030 R C 1.831 178.048 176.300 -0.138 0.000 0.989 5030 R CA 0.206 56.251 56.100 -0.092 0.000 1.016 5030 R CB 0.296 30.562 30.300 -0.057 0.000 0.918 5030 R HN 0.057 nan 8.270 nan 0.000 0.473 5031 V N 1.121 120.948 119.914 -0.145 0.000 2.255 5031 V HA -0.277 3.853 4.120 0.017 0.000 0.247 5031 V C 2.240 178.050 176.094 -0.472 0.000 1.051 5031 V CA 2.306 64.493 62.300 -0.189 0.000 1.018 5031 V CB -0.503 31.283 31.823 -0.060 0.000 0.641 5031 V HN 0.462 nan 8.190 nan 0.000 0.445 5032 E N 0.192 119.938 120.200 -0.756 0.000 2.118 5032 E HA -0.269 4.091 4.350 0.017 0.000 0.195 5032 E C 2.228 178.429 176.600 -0.664 0.000 0.992 5032 E CA 1.476 57.129 56.400 -1.245 0.000 0.804 5032 E CB -0.076 28.989 29.700 -1.058 0.000 0.741 5032 E HN 0.592 nan 8.360 nan 0.000 0.458 5033 K N 0.109 120.281 120.400 -0.380 0.000 2.063 5033 K HA -0.144 4.186 4.320 0.017 0.000 0.208 5033 K C 2.203 178.694 176.600 -0.182 0.000 1.048 5033 K CA 1.596 57.747 56.287 -0.227 0.000 0.928 5033 K CB -0.148 32.263 32.500 -0.148 0.000 0.713 5033 K HN 0.247 nan 8.250 nan 0.000 0.442 5034 I N 0.959 121.424 120.570 -0.176 0.000 2.202 5034 I HA -0.240 3.940 4.170 0.017 0.000 0.242 5034 I C 2.544 178.599 176.117 -0.104 0.000 1.091 5034 I CA 1.034 62.268 61.300 -0.110 0.000 1.368 5034 I CB -0.406 37.548 38.000 -0.077 0.000 1.058 5034 I HN 0.122 nan 8.210 nan 0.000 0.410 5035 A N 0.876 123.602 122.820 -0.157 0.000 1.940 5035 A HA -0.212 4.118 4.320 0.017 0.000 0.219 5035 A C 2.485 180.039 177.584 -0.051 0.000 1.176 5035 A CA 1.939 53.935 52.037 -0.068 0.000 0.631 5035 A CB -0.912 18.067 19.000 -0.036 0.000 0.814 5035 A HN 0.447 nan 8.150 nan 0.000 0.446 5036 A N -0.662 122.074 122.820 -0.140 0.000 2.125 5036 A HA 0.055 4.385 4.320 0.017 0.000 0.219 5036 A C 1.912 179.475 177.584 -0.035 0.000 1.156 5036 A CA 1.213 53.203 52.037 -0.078 0.000 0.671 5036 A CB -0.482 18.444 19.000 -0.123 0.000 0.794 5036 A HN 0.493 nan 8.150 nan 0.000 0.459 5037 L N -1.415 119.785 121.223 -0.038 0.000 2.554 5037 L HA 0.129 4.479 4.340 0.017 0.000 0.226 5037 L C 0.931 177.798 176.870 -0.004 0.000 1.137 5037 L CA 0.094 54.923 54.840 -0.020 0.000 0.863 5037 L CB -0.290 41.755 42.059 -0.023 0.000 0.985 5037 L HN 0.445 nan 8.230 nan 0.000 0.451 5038 M N -1.466 118.138 119.600 0.006 0.000 2.849 5038 M HA 0.298 4.788 4.480 0.017 0.000 0.299 5038 M C -0.618 175.701 176.300 0.030 0.000 1.223 5038 M CA -0.867 54.444 55.300 0.018 0.000 0.856 5038 M CB 1.238 33.852 32.600 0.022 0.000 1.680 5038 M HN -0.188 nan 8.290 nan 0.000 0.506 5039 D N 1.245 121.662 120.400 0.029 0.000 2.341 5039 D HA 0.146 4.796 4.640 0.017 0.000 0.245 5039 D C -0.356 175.972 176.300 0.047 0.000 1.106 5039 D CA 0.128 54.148 54.000 0.032 0.000 0.905 5039 D CB 0.665 41.478 40.800 0.021 0.000 1.202 5039 D HN 0.441 nan 8.370 nan 0.000 0.426 5040 K N -0.258 120.171 120.400 0.048 0.000 3.278 5040 K HA -0.142 4.189 4.320 0.017 0.000 0.270 5040 K C -2.320 174.332 176.600 0.086 0.000 0.955 5040 K CA 0.097 56.416 56.287 0.053 0.000 0.723 5040 K CB -1.264 31.256 32.500 0.033 0.000 1.382 5040 K HN 0.378 nan 8.250 nan 0.000 0.461 5041 P HA 0.119 nan 4.420 nan 0.000 0.276 5041 P C -0.219 177.234 177.300 0.256 0.000 1.230 5041 P CA -0.148 63.109 63.100 0.262 0.000 0.776 5041 P CB 1.291 33.179 31.700 0.314 0.000 0.888 5042 V N -0.261 119.738 119.914 0.141 0.000 2.888 5042 V HA 0.553 4.683 4.120 0.017 0.000 0.309 5042 V C -0.194 175.380 176.094 -0.867 0.000 1.114 5042 V CA -1.618 60.511 62.300 -0.286 0.000 0.940 5042 V CB 1.786 33.498 31.823 -0.184 0.000 1.021 5042 V HN 0.371 nan 8.190 nan 0.000 0.426 5043 K N 3.026 122.429 120.400 -1.661 0.000 2.436 5043 K HA 0.428 4.758 4.320 0.017 0.000 0.275 5043 K C -0.238 175.922 176.600 -0.733 0.000 0.999 5043 K CA 0.324 55.536 56.287 -1.792 0.000 0.980 5043 K CB 0.781 32.553 32.500 -1.213 0.000 0.919 5043 K HN 0.808 nan 8.250 nan 0.000 0.484 5044 L N 1.746 122.677 121.223 -0.486 0.000 2.738 5044 L HA 0.493 4.843 4.340 0.017 0.000 0.178 5044 L C 0.341 177.129 176.870 -0.136 0.000 1.281 5044 L CA 0.086 54.801 54.840 -0.208 0.000 0.864 5044 L CB -0.088 41.923 42.059 -0.081 0.000 1.224 5044 L HN 0.772 nan 8.230 nan 0.000 0.520 5045 A N -0.952 121.832 122.820 -0.060 0.000 2.566 5045 A HA 0.763 5.093 4.320 0.017 0.000 0.292 5045 A C -1.147 176.410 177.584 -0.046 0.000 1.112 5045 A CA -0.296 51.716 52.037 -0.041 0.000 0.707 5045 A CB 1.937 20.994 19.000 0.096 0.000 1.302 5045 A HN 0.058 nan 8.150 nan 0.000 0.409 5046 S N 1.111 116.666 115.700 -0.241 0.000 2.776 5046 S HA 0.623 5.103 4.470 0.017 0.000 0.284 5046 S C -1.534 172.775 174.600 -0.485 0.000 1.160 5046 S CA -0.457 57.628 58.200 -0.192 0.000 1.051 5046 S CB 0.551 63.689 63.200 -0.103 0.000 1.037 5046 S HN 0.627 nan 8.310 nan 0.000 0.485 5047 H N 2.252 121.391 119.070 0.115 0.000 2.877 5047 H HA 0.485 5.051 4.556 0.016 0.000 0.347 5047 H C 0.467 175.871 175.328 0.126 0.000 1.042 5047 H CA -0.596 55.517 56.048 0.109 0.000 1.276 5047 H CB 1.305 31.138 29.762 0.118 0.000 1.681 5047 H HN 0.644 nan 8.280 nan 0.000 0.521 5048 R N 0.515 121.098 120.500 0.138 0.000 3.750 5048 R HA -0.229 4.121 4.340 0.017 0.000 0.495 5048 R C 1.084 177.288 176.300 -0.160 0.000 0.241 5048 R CA 1.881 57.974 56.100 -0.012 0.000 1.551 5048 R CB -0.731 29.571 30.300 0.003 0.000 0.956 5048 R HN 0.767 nan 8.270 nan 0.000 0.584 5049 E N 2.045 121.965 120.200 -0.468 0.000 2.445 5049 E HA 0.004 4.364 4.350 0.017 0.000 0.189 5049 E C -0.144 176.170 176.600 -0.476 0.000 1.069 5049 E CA 0.654 56.762 56.400 -0.488 0.000 0.871 5049 E CB 0.040 29.421 29.700 -0.532 0.000 0.991 5049 E HN 0.370 nan 8.360 nan 0.000 0.481 5050 F N 1.627 121.613 119.950 0.060 0.000 2.291 5050 F HA 0.290 4.826 4.527 0.015 0.000 0.368 5050 F C 0.164 176.014 175.800 0.084 0.000 1.085 5050 F CA -0.698 57.349 58.000 0.078 0.000 1.165 5050 F CB 1.365 40.427 39.000 0.103 0.000 1.429 5050 F HN -0.303 nan 8.300 nan 0.000 0.503 5051 T N 1.918 116.598 114.554 0.211 0.000 2.767 5051 T HA 0.452 4.812 4.350 0.017 0.000 0.284 5051 T C -0.217 174.631 174.700 0.248 0.000 0.973 5051 T CA -0.729 61.487 62.100 0.193 0.000 0.996 5051 T CB 1.116 70.077 68.868 0.155 0.000 0.927 5051 T HN 0.511 nan 8.240 nan 0.000 0.456 5052 S N 2.343 118.196 115.700 0.256 0.000 2.500 5052 S HA 0.783 5.263 4.470 0.017 0.000 0.301 5052 S C -1.522 173.266 174.600 0.313 0.000 1.092 5052 S CA -0.986 57.368 58.200 0.257 0.000 1.030 5052 S CB 1.244 64.544 63.200 0.166 0.000 1.031 5052 S HN 0.657 nan 8.310 nan 0.000 0.483 5053 W N 1.023 122.341 121.300 0.030 0.000 2.902 5053 W HA 0.688 5.358 4.660 0.016 0.000 0.346 5053 W C 0.149 176.676 176.519 0.013 0.000 1.139 5053 W CA -0.845 56.510 57.345 0.017 0.000 1.139 5053 W CB 1.880 31.348 29.460 0.012 0.000 1.439 5053 W HN 0.739 nan 8.180 nan 0.000 0.558 5054 R N 1.286 121.904 120.500 0.198 0.000 2.670 5054 R HA 0.871 5.221 4.340 0.017 0.000 0.289 5054 R C -0.699 175.690 176.300 0.148 0.000 0.965 5054 R CA -0.381 55.794 56.100 0.124 0.000 0.899 5054 R CB 1.787 32.112 30.300 0.042 0.000 1.173 5054 R HN 0.645 nan 8.270 nan 0.000 0.456 5055 A N 2.189 125.074 122.820 0.108 0.000 2.566 5055 A HA 0.577 4.907 4.320 0.017 0.000 0.291 5055 A C -1.518 176.095 177.584 0.049 0.000 1.278 5055 A CA -0.605 51.487 52.037 0.091 0.000 0.711 5055 A CB 1.734 20.794 19.000 0.099 0.000 1.332 5055 A HN 0.684 nan 8.150 nan 0.000 0.478 5056 E N -0.796 119.427 120.200 0.038 0.000 2.308 5056 E HA 0.592 4.952 4.350 0.017 0.000 0.275 5056 E C -2.413 174.196 176.600 0.015 0.000 0.890 5056 E CA -0.487 55.926 56.400 0.021 0.000 0.754 5056 E CB 2.049 31.760 29.700 0.019 0.000 1.207 5056 E HN 0.473 nan 8.360 nan 0.000 0.426 5057 L N 3.622 124.849 121.223 0.006 0.000 2.436 5057 L HA 0.355 4.706 4.340 0.017 0.000 0.268 5057 L C -1.118 175.751 176.870 -0.002 0.000 0.974 5057 L CA -0.075 54.767 54.840 0.002 0.000 0.826 5057 L CB 1.836 43.894 42.059 -0.002 0.000 1.291 5057 L HN 0.676 nan 8.230 nan 0.000 0.406 5058 D N 3.606 124.006 120.400 -0.001 0.000 2.811 5058 D HA -0.204 4.446 4.640 0.017 0.000 0.231 5058 D C 1.065 177.364 176.300 -0.002 0.000 1.157 5058 D CA 1.443 55.441 54.000 -0.002 0.000 0.716 5058 D CB -1.332 39.465 40.800 -0.005 0.000 1.077 5058 D HN 1.219 nan 8.370 nan 0.000 0.428 5059 G N -0.988 107.812 108.800 0.000 0.000 2.155 5059 G HA2 -0.355 3.615 3.960 0.017 0.000 0.257 5059 G HA3 -0.355 3.615 3.960 0.017 0.000 0.257 5059 G C 0.141 175.041 174.900 -0.001 0.000 0.983 5059 G CA 0.740 45.840 45.100 0.000 0.000 0.676 5059 G HN 0.406 nan 8.290 nan 0.000 0.528 5060 K N 0.320 120.719 120.400 -0.003 0.000 2.221 5060 K HA 0.727 5.057 4.320 0.017 0.000 0.258 5060 K C 0.442 177.039 176.600 -0.005 0.000 0.944 5060 K CA -0.032 56.251 56.287 -0.007 0.000 0.823 5060 K CB 2.020 34.513 32.500 -0.011 0.000 1.113 5060 K HN 0.576 nan 8.250 nan 0.000 0.431 5061 A N 2.198 125.014 122.820 -0.006 0.000 2.462 5061 A HA 0.385 4.715 4.320 0.017 0.000 0.243 5061 A C -0.166 177.413 177.584 -0.009 0.000 1.076 5061 A CA -0.235 51.800 52.037 -0.003 0.000 0.773 5061 A CB 0.276 19.274 19.000 -0.004 0.000 1.010 5061 A HN 0.392 nan 8.150 nan 0.000 0.493 5062 V N 4.035 123.951 119.914 0.003 0.000 2.638 5062 V HA 0.327 4.457 4.120 0.017 0.000 0.306 5062 V C -0.418 175.688 176.094 0.020 0.000 1.052 5062 V CA -0.652 61.646 62.300 -0.003 0.000 0.885 5062 V CB 1.726 33.550 31.823 0.001 0.000 0.999 5062 V HN 0.750 nan 8.190 nan 0.000 0.424 5063 I N 4.254 124.829 120.570 0.007 0.000 2.428 5063 I HA 0.485 4.665 4.170 0.017 0.000 0.296 5063 I C -0.191 175.963 176.117 0.061 0.000 0.985 5063 I CA -0.385 60.940 61.300 0.042 0.000 1.260 5063 I CB 1.903 39.917 38.000 0.023 0.000 1.389 5063 I HN 0.290 nan 8.210 nan 0.000 0.484 5064 V N 5.384 125.366 119.914 0.113 0.000 2.487 5064 V HA 0.426 4.556 4.120 0.017 0.000 0.298 5064 V C -0.423 175.761 176.094 0.150 0.000 1.028 5064 V CA -0.493 61.872 62.300 0.108 0.000 0.860 5064 V CB 2.045 33.918 31.823 0.083 0.000 0.991 5064 V HN 0.896 nan 8.190 nan 0.000 0.427 5065 C N 4.865 124.248 119.300 0.139 0.000 2.642 5065 C HA 0.675 5.145 4.460 0.017 0.000 0.344 5065 C C 0.476 175.568 174.990 0.170 0.000 1.110 5065 C CA -0.417 58.705 59.018 0.174 0.000 1.298 5065 C CB 1.128 28.975 27.740 0.179 0.000 1.827 5065 C HN 1.057 nan 8.230 nan 0.000 0.467 5066 S N 3.295 119.100 115.700 0.175 0.000 2.576 5066 S HA 0.348 4.828 4.470 0.017 0.000 0.276 5066 S C 0.953 175.689 174.600 0.226 0.000 1.339 5066 S CA 0.422 58.706 58.200 0.141 0.000 1.039 5066 S CB 1.303 64.547 63.200 0.075 0.000 0.902 5066 S HN 1.054 nan 8.310 nan 0.000 0.516 5067 T N -1.200 113.447 114.554 0.154 0.000 3.014 5067 T HA 0.511 4.871 4.350 0.017 0.000 0.250 5067 T C 1.182 175.927 174.700 0.075 0.000 1.060 5067 T CA 0.283 62.504 62.100 0.202 0.000 1.040 5067 T CB -0.934 68.002 68.868 0.114 0.000 0.971 5067 T HN 1.935 nan 8.240 nan 0.000 0.497 5068 G N 1.514 110.286 108.800 -0.046 0.000 2.860 5068 G HA2 -0.131 3.839 3.960 0.017 0.000 0.553 5068 G HA3 -0.131 3.839 3.960 0.017 0.000 0.553 5068 G C -0.555 174.314 174.900 -0.051 0.000 1.439 5068 G CA -0.520 44.511 45.100 -0.114 0.000 0.879 5068 G HN 0.646 nan 8.290 nan 0.000 0.545 5069 I N 2.171 122.705 120.570 -0.060 0.000 2.416 5069 I HA 0.503 4.683 4.170 0.017 0.000 0.288 5069 I C 1.141 177.245 176.117 -0.022 0.000 1.051 5069 I CA 1.295 62.574 61.300 -0.035 0.000 1.375 5069 I CB 0.514 38.488 38.000 -0.044 0.000 1.407 5069 I HN 1.932 nan 8.210 nan 0.000 0.516 5070 G N 3.913 112.708 108.800 -0.009 0.000 2.587 5070 G HA2 -0.063 3.907 3.960 0.017 0.000 0.686 5070 G HA3 -0.063 3.907 3.960 0.017 0.000 0.686 5070 G C 0.504 175.403 174.900 -0.002 0.000 1.236 5070 G CA -0.494 44.603 45.100 -0.006 0.000 0.820 5070 G HN 0.896 nan 8.290 nan 0.000 0.645 5071 G N 0.459 109.254 108.800 -0.007 0.000 2.446 5071 G HA2 0.029 3.999 3.960 0.017 0.000 0.217 5071 G HA3 0.029 3.999 3.960 0.017 0.000 0.217 5071 G C 0.140 175.039 174.900 -0.001 0.000 1.168 5071 G CA 2.207 47.301 45.100 -0.010 0.000 0.771 5071 G HN 0.690 nan 8.290 nan 0.000 0.551 5072 P HA -0.136 nan 4.420 nan 0.000 0.213 5072 P C 2.504 179.832 177.300 0.046 0.000 1.170 5072 P CA 2.523 65.624 63.100 0.002 0.000 0.902 5072 P CB -0.271 31.426 31.700 -0.005 0.000 0.789 5073 S N -1.983 113.759 115.700 0.070 0.000 2.383 5073 S HA -0.127 4.353 4.470 0.017 0.000 0.227 5073 S C 1.951 176.692 174.600 0.235 0.000 1.026 5073 S CA 1.830 60.145 58.200 0.191 0.000 0.981 5073 S CB -2.003 61.244 63.200 0.077 0.000 0.818 5073 S HN 0.091 nan 8.310 nan 0.000 0.472 5074 T N 3.147 117.765 114.554 0.107 0.000 2.684 5074 T HA -0.139 4.221 4.350 0.017 0.000 0.267 5074 T C 2.343 177.031 174.700 -0.020 0.000 1.036 5074 T CA 1.994 64.124 62.100 0.049 0.000 1.148 5074 T CB -0.817 68.045 68.868 -0.010 0.000 0.863 5074 T HN 0.806 nan 8.240 nan 0.000 0.436 5075 S N 1.232 116.927 115.700 -0.009 0.000 2.399 5075 S HA -0.039 4.441 4.470 0.017 0.000 0.231 5075 S C 2.072 176.669 174.600 -0.006 0.000 1.022 5075 S CA 0.816 59.013 58.200 -0.005 0.000 0.983 5075 S CB -0.761 62.532 63.200 0.155 0.000 0.803 5075 S HN 0.509 nan 8.310 nan 0.000 0.480 5076 I N 2.139 122.691 120.570 -0.030 0.000 2.202 5076 I HA -0.097 4.083 4.170 0.017 0.000 0.242 5076 I C 3.121 179.099 176.117 -0.233 0.000 1.091 5076 I CA 1.108 62.323 61.300 -0.143 0.000 1.368 5076 I CB -0.716 37.103 38.000 -0.302 0.000 1.058 5076 I HN 0.424 nan 8.210 nan 0.000 0.410 5077 A N 0.478 123.146 122.820 -0.252 0.000 1.877 5077 A HA -0.157 4.173 4.320 0.017 0.000 0.216 5077 A C 2.419 179.954 177.584 -0.082 0.000 1.186 5077 A CA 1.854 53.761 52.037 -0.217 0.000 0.620 5077 A CB -1.001 18.005 19.000 0.010 0.000 0.822 5077 A HN 0.239 nan 8.150 nan 0.000 0.443 5078 V N 0.176 119.998 119.914 -0.154 0.000 2.295 5078 V HA -0.239 3.891 4.120 0.017 0.000 0.246 5078 V C 2.628 178.619 176.094 -0.172 0.000 1.049 5078 V CA 2.435 64.520 62.300 -0.358 0.000 1.024 5078 V CB -0.769 30.647 31.823 -0.679 0.000 0.648 5078 V HN 0.754 nan 8.190 nan 0.000 0.447 5079 E N 0.989 121.127 120.200 -0.102 0.000 2.058 5079 E HA -0.249 4.111 4.350 0.017 0.000 0.194 5079 E C 2.086 178.712 176.600 0.044 0.000 0.997 5079 E CA 2.050 58.450 56.400 0.001 0.000 0.801 5079 E CB -0.312 29.423 29.700 0.058 0.000 0.746 5079 E HN 0.684 nan 8.360 nan 0.000 0.450 5080 E N -0.168 120.045 120.200 0.022 0.000 2.107 5080 E HA -0.093 4.267 4.350 0.017 0.000 0.191 5080 E C 2.298 178.939 176.600 0.068 0.000 0.982 5080 E CA 0.891 57.313 56.400 0.037 0.000 0.809 5080 E CB -0.124 29.576 29.700 -0.000 0.000 0.756 5080 E HN 0.296 nan 8.360 nan 0.000 0.459 5081 L N 0.719 122.010 121.223 0.113 0.000 2.046 5081 L HA -0.182 4.168 4.340 0.017 0.000 0.208 5081 L C 2.598 179.588 176.870 0.200 0.000 1.077 5081 L CA 0.998 55.946 54.840 0.179 0.000 0.747 5081 L CB -0.455 41.800 42.059 0.327 0.000 0.896 5081 L HN 0.143 nan 8.230 nan 0.000 0.432 5082 A N -0.514 122.475 122.820 0.281 0.000 1.902 5082 A HA -0.260 4.070 4.320 0.017 0.000 0.217 5082 A C 2.220 179.874 177.584 0.116 0.000 1.181 5082 A CA 1.578 53.752 52.037 0.228 0.000 0.623 5082 A CB -0.486 18.637 19.000 0.206 0.000 0.818 5082 A HN 0.474 nan 8.150 nan 0.000 0.443 5083 Q N -0.608 119.247 119.800 0.092 0.000 2.135 5083 Q HA -0.113 4.237 4.340 0.017 0.000 0.204 5083 Q C 1.840 177.869 176.000 0.049 0.000 0.981 5083 Q CA 1.461 57.302 55.803 0.062 0.000 0.856 5083 Q CB -0.307 28.464 28.738 0.056 0.000 0.902 5083 Q HN 0.695 nan 8.270 nan 0.000 0.425 5084 L N -1.496 119.758 121.223 0.051 0.000 2.492 5084 L HA 0.073 4.423 4.340 0.017 0.000 0.223 5084 L C 1.271 178.153 176.870 0.021 0.000 1.132 5084 L CA 0.650 55.510 54.840 0.033 0.000 0.850 5084 L CB 0.187 42.266 42.059 0.033 0.000 0.966 5084 L HN 0.450 nan 8.230 nan 0.000 0.454 5085 G N -0.659 108.156 108.800 0.025 0.000 2.227 5085 G HA2 -0.157 3.813 3.960 0.017 0.000 0.168 5085 G HA3 -0.157 3.813 3.960 0.017 0.000 0.168 5085 G C 0.190 175.072 174.900 -0.031 0.000 1.006 5085 G CA -0.741 44.362 45.100 0.005 0.000 0.684 5085 G HN 0.028 nan 8.290 nan 0.000 0.489 5086 I N 1.326 121.861 120.570 -0.057 0.000 2.618 5086 I HA 0.294 4.474 4.170 0.017 0.000 0.284 5086 I C 1.308 177.304 176.117 -0.202 0.000 1.146 5086 I CA 0.256 61.419 61.300 -0.228 0.000 1.425 5086 I CB 0.992 38.723 38.000 -0.449 0.000 1.383 5086 I HN 0.082 nan 8.210 nan 0.000 0.562 5087 R N 3.045 123.408 120.500 -0.228 0.000 2.394 5087 R HA 0.193 4.543 4.340 0.017 0.000 0.220 5087 R C -0.134 176.113 176.300 -0.089 0.000 0.887 5087 R CA 0.263 56.319 56.100 -0.074 0.000 1.034 5087 R CB 0.491 30.776 30.300 -0.027 0.000 1.179 5087 R HN 0.528 nan 8.270 nan 0.000 0.561 5088 T N 1.246 115.621 114.554 -0.297 0.000 2.841 5088 T HA 0.573 4.933 4.350 0.017 0.000 0.285 5088 T C -1.030 173.426 174.700 -0.407 0.000 0.991 5088 T CA -0.300 61.690 62.100 -0.184 0.000 0.966 5088 T CB 1.258 70.061 68.868 -0.108 0.000 0.962 5088 T HN -0.170 nan 8.240 nan 0.000 0.438 5089 F N 2.667 122.612 119.950 -0.009 0.000 2.477 5089 F HA 0.560 5.099 4.527 0.019 0.000 0.335 5089 F C -0.240 175.552 175.800 -0.013 0.000 1.130 5089 F CA -1.070 56.923 58.000 -0.010 0.000 0.948 5089 F CB 1.357 40.346 39.000 -0.018 0.000 1.154 5089 F HN 0.218 nan 8.300 nan 0.000 0.439 5090 L N 4.321 125.621 121.223 0.128 0.000 2.294 5090 L HA 0.514 4.864 4.340 0.017 0.000 0.283 5090 L C 0.001 176.917 176.870 0.076 0.000 1.015 5090 L CA -0.692 54.192 54.840 0.073 0.000 0.831 5090 L CB 1.620 43.693 42.059 0.023 0.000 1.217 5090 L HN 0.599 nan 8.230 nan 0.000 0.420 5091 R N 4.169 124.708 120.500 0.064 0.000 2.340 5091 R HA 0.437 4.787 4.340 0.017 0.000 0.300 5091 R C -0.865 175.447 176.300 0.021 0.000 1.069 5091 R CA -0.410 55.717 56.100 0.045 0.000 0.984 5091 R CB 1.141 31.459 30.300 0.030 0.000 1.003 5091 R HN 0.507 nan 8.270 nan 0.000 0.459 5092 I N 4.650 125.230 120.570 0.016 0.000 2.410 5092 I HA 0.516 4.696 4.170 0.017 0.000 0.286 5092 I C -0.744 175.374 176.117 0.003 0.000 1.009 5092 I CA -0.045 61.257 61.300 0.002 0.000 1.111 5092 I CB 1.059 39.055 38.000 -0.006 0.000 1.262 5092 I HN 0.881 nan 8.210 nan 0.000 0.443 5093 G N 4.909 113.709 108.800 0.001 0.000 3.015 5093 G HA2 0.688 4.659 3.960 0.017 0.000 0.281 5093 G HA3 0.688 4.659 3.960 0.017 0.000 0.281 5093 G C -0.846 174.059 174.900 0.008 0.000 1.386 5093 G CA -0.413 44.690 45.100 0.006 0.000 0.959 5093 G HN 0.591 nan 8.290 nan 0.000 0.522 5094 T N -2.767 111.797 114.554 0.017 0.000 2.945 5094 T HA 0.737 5.097 4.350 0.017 0.000 0.286 5094 T C -0.306 174.415 174.700 0.035 0.000 1.025 5094 T CA -0.648 61.469 62.100 0.027 0.000 1.039 5094 T CB 2.012 70.900 68.868 0.034 0.000 1.068 5094 T HN 0.796 nan 8.240 nan 0.000 0.497 5095 T N -0.348 114.228 114.554 0.037 0.000 2.889 5095 T HA 0.633 4.993 4.350 0.017 0.000 0.315 5095 T C -0.541 174.178 174.700 0.032 0.000 1.291 5095 T CA -0.455 61.664 62.100 0.033 0.000 1.028 5095 T CB 1.302 70.180 68.868 0.016 0.000 1.235 5095 T HN 1.147 nan 8.240 nan 0.000 0.491 5096 G N 1.660 110.480 108.800 0.033 0.000 2.335 5096 G HA2 0.640 4.610 3.960 0.017 0.000 0.316 5096 G HA3 0.640 4.610 3.960 0.017 0.000 0.316 5096 G C -0.039 174.871 174.900 0.016 0.000 1.129 5096 G CA -0.266 44.851 45.100 0.030 0.000 0.899 5096 G HN 0.985 nan 8.290 nan 0.000 0.448 5097 A N 2.374 125.189 122.820 -0.008 0.000 2.401 5097 A HA 0.534 4.864 4.320 0.017 0.000 0.259 5097 A C 0.978 178.530 177.584 -0.053 0.000 1.103 5097 A CA -0.471 51.537 52.037 -0.049 0.000 0.789 5097 A CB 0.393 19.360 19.000 -0.055 0.000 1.035 5097 A HN 0.683 nan 8.150 nan 0.000 0.491 5098 I N 0.305 120.812 120.570 -0.104 0.000 3.265 5098 I HA -0.001 4.179 4.170 0.017 0.000 0.282 5098 I C 0.528 176.598 176.117 -0.077 0.000 1.207 5098 I CA 0.228 61.470 61.300 -0.097 0.000 1.449 5098 I CB 0.013 37.898 38.000 -0.192 0.000 1.121 5098 I HN 0.534 nan 8.210 nan 0.000 0.442 5099 Q N 2.333 122.073 119.800 -0.099 0.000 2.261 5099 Q HA 0.172 4.522 4.340 0.017 0.000 0.252 5099 Q C -1.576 174.347 176.000 -0.128 0.000 0.915 5099 Q CA -1.869 53.874 55.803 -0.100 0.000 0.915 5099 Q CB 0.878 29.551 28.738 -0.109 0.000 1.204 5099 Q HN 0.007 nan 8.270 nan 0.000 0.421 5100 P HA -0.160 nan 4.420 nan 0.000 0.216 5100 P C 0.390 177.478 177.300 -0.354 0.000 1.150 5100 P CA 1.587 64.506 63.100 -0.302 0.000 0.837 5100 P CB 0.297 31.725 31.700 -0.453 0.000 0.786 5101 H N -1.279 117.762 119.070 -0.048 0.000 2.520 5101 H HA 0.321 4.887 4.556 0.017 0.000 0.284 5101 H C 0.749 176.022 175.328 -0.092 0.000 1.037 5101 H CA -0.240 55.787 56.048 -0.036 0.000 1.168 5101 H CB 0.051 29.811 29.762 -0.003 0.000 1.497 5101 H HN 0.221 nan 8.280 nan 0.000 0.547 5102 I N 2.541 123.046 120.570 -0.110 0.000 2.312 5102 I HA 0.099 4.279 4.170 0.017 0.000 0.290 5102 I C -0.152 175.932 176.117 -0.055 0.000 1.008 5102 I CA -0.474 60.693 61.300 -0.221 0.000 1.226 5102 I CB 0.814 38.594 38.000 -0.367 0.000 1.371 5102 I HN 0.018 nan 8.210 nan 0.000 0.468 5103 N N 5.188 123.908 118.700 0.033 0.000 2.443 5103 N HA 0.367 5.117 4.740 0.017 0.000 0.293 5103 N C -0.455 175.086 175.510 0.053 0.000 1.159 5103 N CA -0.668 52.411 53.050 0.048 0.000 0.904 5103 N CB 2.065 40.598 38.487 0.076 0.000 1.214 5103 N HN 0.123 nan 8.380 nan 0.000 0.513 5104 V N 0.816 120.756 119.914 0.043 0.000 2.644 5104 V HA 0.147 4.277 4.120 0.017 0.000 0.305 5104 V C 1.575 177.707 176.094 0.063 0.000 1.053 5104 V CA 1.631 63.959 62.300 0.046 0.000 1.186 5104 V CB -0.034 31.811 31.823 0.038 0.000 0.895 5104 V HN 1.079 nan 8.190 nan 0.000 0.490 5105 G N 3.623 112.466 108.800 0.073 0.000 2.241 5105 G HA2 -0.197 3.773 3.960 0.017 0.000 0.244 5105 G HA3 -0.197 3.773 3.960 0.017 0.000 0.244 5105 G C -0.027 174.952 174.900 0.132 0.000 0.998 5105 G CA 0.079 45.240 45.100 0.102 0.000 0.621 5105 G HN 0.692 nan 8.290 nan 0.000 0.519 5106 D N 0.187 120.656 120.400 0.115 0.000 2.368 5106 D HA 0.465 5.115 4.640 0.017 0.000 0.240 5106 D C 0.531 176.882 176.300 0.086 0.000 1.169 5106 D CA 0.171 54.251 54.000 0.134 0.000 0.906 5106 D CB 1.578 42.509 40.800 0.219 0.000 1.187 5106 D HN 0.233 nan 8.370 nan 0.000 0.435 5107 V N 2.378 122.319 119.914 0.046 0.000 2.417 5107 V HA 0.349 4.479 4.120 0.017 0.000 0.291 5107 V C 0.002 176.111 176.094 0.025 0.000 1.024 5107 V CA -0.722 61.566 62.300 -0.021 0.000 0.861 5107 V CB 1.248 32.985 31.823 -0.144 0.000 0.985 5107 V HN 0.277 nan 8.190 nan 0.000 0.436 5108 L N 5.372 126.608 121.223 0.021 0.000 2.333 5108 L HA 0.623 4.973 4.340 0.017 0.000 0.280 5108 L C -0.689 176.183 176.870 0.002 0.000 1.004 5108 L CA -0.789 54.073 54.840 0.036 0.000 0.820 5108 L CB 2.000 44.078 42.059 0.031 0.000 1.247 5108 L HN 0.333 nan 8.230 nan 0.000 0.416 5109 V N 1.911 121.826 119.914 0.002 0.000 2.370 5109 V HA 0.289 4.419 4.120 0.017 0.000 0.283 5109 V C 0.310 176.400 176.094 -0.008 0.000 1.023 5109 V CA -0.382 61.910 62.300 -0.014 0.000 0.857 5109 V CB 1.663 33.469 31.823 -0.028 0.000 0.985 5109 V HN 0.728 nan 8.190 nan 0.000 0.443 5110 T N 3.542 118.089 114.554 -0.013 0.000 2.743 5110 T HA 0.198 4.558 4.350 0.017 0.000 0.293 5110 T C 1.346 176.041 174.700 -0.009 0.000 0.945 5110 T CA 0.177 62.269 62.100 -0.014 0.000 1.030 5110 T CB 1.208 70.064 68.868 -0.020 0.000 0.912 5110 T HN 0.963 nan 8.240 nan 0.000 0.483 5111 T N 0.818 115.370 114.554 -0.004 0.000 2.937 5111 T HA 0.456 4.816 4.350 0.017 0.000 0.260 5111 T C 0.743 175.446 174.700 0.005 0.000 1.051 5111 T CA 0.308 62.413 62.100 0.008 0.000 1.141 5111 T CB 0.146 69.025 68.868 0.017 0.000 0.879 5111 T HN 0.762 nan 8.240 nan 0.000 0.459 5112 A N -0.066 122.748 122.820 -0.010 0.000 2.601 5112 A HA 0.672 5.003 4.320 0.017 0.000 0.291 5112 A C -1.058 176.502 177.584 -0.039 0.000 1.075 5112 A CA -0.850 51.178 52.037 -0.016 0.000 0.671 5112 A CB 1.242 20.232 19.000 -0.017 0.000 1.277 5112 A HN 0.211 nan 8.150 nan 0.000 0.417 5113 S N -0.281 115.394 115.700 -0.042 0.000 2.536 5113 S HA 0.592 5.072 4.470 0.017 0.000 0.298 5113 S C -0.368 174.173 174.600 -0.098 0.000 1.083 5113 S CA -0.558 57.597 58.200 -0.074 0.000 0.995 5113 S CB 1.694 64.860 63.200 -0.056 0.000 1.058 5113 S HN 0.895 nan 8.310 nan 0.000 0.488 5114 V N 3.290 123.092 119.914 -0.187 0.000 2.479 5114 V HA 0.162 4.292 4.120 0.017 0.000 0.281 5114 V C 0.612 176.611 176.094 -0.158 0.000 1.031 5114 V CA 0.055 62.202 62.300 -0.256 0.000 1.038 5114 V CB -0.114 31.341 31.823 -0.613 0.000 0.981 5114 V HN 0.693 nan 8.190 nan 0.000 0.478 5115 R N 5.356 125.817 120.500 -0.065 0.000 2.891 5115 R HA 0.318 4.668 4.340 0.017 0.000 0.248 5115 R C 0.049 176.378 176.300 0.049 0.000 1.439 5115 R CA -0.116 55.989 56.100 0.007 0.000 1.288 5115 R CB 0.033 30.363 30.300 0.050 0.000 1.212 5115 R HN 0.670 nan 8.270 nan 0.000 0.605 5116 L N 2.196 123.450 121.223 0.051 0.000 2.912 5116 L HA 0.146 4.496 4.340 0.017 0.000 0.240 5116 L C 0.182 177.128 176.870 0.127 0.000 1.262 5116 L CA -0.258 54.678 54.840 0.160 0.000 1.058 5116 L CB -0.599 41.584 42.059 0.207 0.000 1.383 5116 L HN 0.501 nan 8.230 nan 0.000 0.512 5117 D N -1.418 119.034 120.400 0.088 0.000 2.467 5117 D HA 0.293 4.943 4.640 0.017 0.000 0.245 5117 D C 0.749 177.095 176.300 0.077 0.000 1.038 5117 D CA -0.433 53.605 54.000 0.064 0.000 1.038 5117 D CB 1.970 42.790 40.800 0.033 0.000 1.278 5117 D HN -0.063 nan 8.370 nan 0.000 0.564 5118 G N -0.794 108.035 108.800 0.048 0.000 2.608 5118 G HA2 0.182 4.152 3.960 0.017 0.000 0.210 5118 G HA3 0.182 4.152 3.960 0.017 0.000 0.210 5118 G C 1.318 176.210 174.900 -0.012 0.000 1.139 5118 G CA 0.613 45.744 45.100 0.051 0.000 0.812 5118 G HN 0.617 nan 8.290 nan 0.000 0.529 5119 A N 1.752 124.518 122.820 -0.090 0.000 1.930 5119 A HA -0.015 4.315 4.320 0.017 0.000 0.217 5119 A C 2.693 180.360 177.584 0.138 0.000 1.175 5119 A CA 2.376 54.319 52.037 -0.157 0.000 0.627 5119 A CB -0.722 18.242 19.000 -0.060 0.000 0.815 5119 A HN 0.706 nan 8.150 nan 0.000 0.443 5120 S N 0.349 116.141 115.700 0.153 0.000 2.387 5120 S HA -0.151 4.329 4.470 0.017 0.000 0.230 5120 S C 1.709 176.461 174.600 0.253 0.000 1.035 5120 S CA 1.585 59.914 58.200 0.214 0.000 1.014 5120 S CB -0.798 62.475 63.200 0.121 0.000 0.836 5120 S HN 0.458 nan 8.310 nan 0.000 0.466 5121 L N 0.740 122.093 121.223 0.217 0.000 2.456 5121 L HA 0.016 4.366 4.340 0.017 0.000 0.224 5121 L C 2.222 179.200 176.870 0.181 0.000 1.148 5121 L CA 0.984 55.940 54.840 0.194 0.000 0.825 5121 L CB -0.662 41.507 42.059 0.184 0.000 0.937 5121 L HN 0.510 nan 8.230 nan 0.000 0.450 5122 H N -1.899 117.135 119.070 -0.060 0.000 2.539 5122 H HA 0.042 4.605 4.556 0.013 0.000 0.267 5122 H C 1.193 176.159 175.328 -0.603 0.000 0.982 5122 H CA 0.459 56.319 56.048 -0.313 0.000 1.146 5122 H CB 0.467 29.990 29.762 -0.398 0.000 1.382 5122 H HN 0.345 nan 8.280 nan 0.000 0.577 5123 F N -0.303 119.666 119.950 0.033 0.000 2.699 5123 F HA 0.431 4.967 4.527 0.015 0.000 0.295 5123 F C 0.822 176.525 175.800 -0.163 0.000 1.052 5123 F CA -0.024 57.933 58.000 -0.071 0.000 1.239 5123 F CB 1.050 39.993 39.000 -0.095 0.000 1.018 5123 F HN -0.038 nan 8.300 nan 0.000 0.627 5124 A N 0.375 123.209 122.820 0.024 0.000 2.589 5124 A HA 0.640 4.970 4.320 0.017 0.000 0.296 5124 A C -2.815 174.788 177.584 0.033 0.000 1.062 5124 A CA -1.432 50.545 52.037 -0.099 0.000 0.686 5124 A CB 0.736 19.466 19.000 -0.450 0.000 1.282 5124 A HN -0.179 nan 8.150 nan 0.000 0.404 5125 P HA 0.152 nan 4.420 nan 0.000 0.272 5125 P C 0.823 178.205 177.300 0.137 0.000 1.240 5125 P CA -0.272 62.880 63.100 0.087 0.000 0.791 5125 P CB 0.482 32.229 31.700 0.078 0.000 0.978 5126 M N 1.261 120.928 119.600 0.112 0.000 2.267 5126 M HA -0.188 4.302 4.480 0.017 0.000 0.263 5126 M C 1.774 178.150 176.300 0.127 0.000 1.063 5126 M CA 1.709 57.079 55.300 0.117 0.000 1.090 5126 M CB -1.168 31.487 32.600 0.090 0.000 1.392 5126 M HN 0.412 nan 8.290 nan 0.000 0.422 5127 E N -1.016 119.258 120.200 0.123 0.000 2.268 5127 E HA -0.186 4.174 4.350 0.017 0.000 0.195 5127 E C 0.393 177.065 176.600 0.121 0.000 0.995 5127 E CA 0.366 56.827 56.400 0.102 0.000 0.836 5127 E CB -0.956 28.793 29.700 0.083 0.000 0.763 5127 E HN 0.483 nan 8.360 nan 0.000 0.491 5128 F N 4.272 124.243 119.950 0.035 0.000 2.495 5128 F HA 0.195 4.728 4.527 0.011 0.000 0.365 5128 F C -2.009 173.808 175.800 0.028 0.000 1.090 5128 F CA -2.578 55.442 58.000 0.034 0.000 1.235 5128 F CB 0.678 39.704 39.000 0.044 0.000 1.119 5128 F HN -0.148 nan 8.300 nan 0.000 0.562 5129 P HA 0.155 nan 4.420 nan 0.000 0.281 5129 P C -1.237 176.098 177.300 0.058 0.000 1.252 5129 P CA -0.403 62.626 63.100 -0.119 0.000 0.778 5129 P CB 1.238 32.800 31.700 -0.231 0.000 0.895 5130 A N 4.048 126.922 122.820 0.091 0.000 3.026 5130 A HA 0.246 4.576 4.320 0.017 0.000 0.272 5130 A C 0.297 177.908 177.584 0.045 0.000 1.782 5130 A CA -0.274 51.821 52.037 0.097 0.000 1.451 5130 A CB -1.016 18.016 19.000 0.054 0.000 1.081 5130 A HN 0.472 nan 8.150 nan 0.000 0.611 5131 V N 1.808 121.752 119.914 0.050 0.000 2.532 5131 V HA 0.702 4.832 4.120 0.017 0.000 0.295 5131 V C 0.630 176.751 176.094 0.045 0.000 1.041 5131 V CA -0.228 62.085 62.300 0.023 0.000 0.926 5131 V CB 1.369 33.183 31.823 -0.015 0.000 0.992 5131 V HN 0.907 nan 8.190 nan 0.000 0.457 5132 A N 4.283 127.125 122.820 0.037 0.000 2.332 5132 A HA 0.388 4.718 4.320 0.017 0.000 0.258 5132 A C 0.065 177.689 177.584 0.067 0.000 1.087 5132 A CA -0.151 51.911 52.037 0.043 0.000 0.802 5132 A CB 0.152 19.167 19.000 0.025 0.000 1.042 5132 A HN 1.042 nan 8.150 nan 0.000 0.489 5133 D N -0.006 120.436 120.400 0.070 0.000 2.424 5133 D HA 0.137 4.787 4.640 0.017 0.000 0.244 5133 D C 0.690 177.051 176.300 0.102 0.000 1.134 5133 D CA -0.097 53.960 54.000 0.095 0.000 0.881 5133 D CB 0.184 41.033 40.800 0.080 0.000 1.191 5133 D HN 0.382 nan 8.370 nan 0.000 0.445 5134 F N 4.128 124.084 119.950 0.011 0.000 2.102 5134 F HA -0.116 4.420 4.527 0.016 0.000 0.298 5134 F C 2.018 177.821 175.800 0.004 0.000 1.105 5134 F CA 1.822 59.824 58.000 0.004 0.000 1.239 5134 F CB -0.427 38.574 39.000 0.002 0.000 0.991 5134 F HN 0.491 nan 8.300 nan 0.000 0.474 5135 A N -0.503 122.286 122.820 -0.052 0.000 1.902 5135 A HA -0.206 4.124 4.320 0.017 0.000 0.217 5135 A C 2.366 179.852 177.584 -0.163 0.000 1.181 5135 A CA 1.792 53.745 52.037 -0.141 0.000 0.623 5135 A CB -1.663 17.343 19.000 0.010 0.000 0.818 5135 A HN 0.578 nan 8.150 nan 0.000 0.443 5136 C N -1.162 118.086 119.300 -0.086 0.000 2.432 5136 C HA -0.075 4.396 4.460 0.017 0.000 0.277 5136 C C 3.060 177.987 174.990 -0.105 0.000 1.249 5136 C CA 1.533 60.511 59.018 -0.068 0.000 1.725 5136 C CB -1.507 26.225 27.740 -0.015 0.000 2.028 5136 C HN 0.649 nan 8.230 nan 0.000 0.477 5137 T N 0.592 115.069 114.554 -0.128 0.000 2.708 5137 T HA -0.171 4.189 4.350 0.017 0.000 0.266 5137 T C 1.796 176.374 174.700 -0.203 0.000 1.037 5137 T CA 2.191 64.210 62.100 -0.135 0.000 1.146 5137 T CB -0.589 68.219 68.868 -0.101 0.000 0.865 5137 T HN 0.591 nan 8.240 nan 0.000 0.435 5138 T N 2.102 116.437 114.554 -0.365 0.000 2.652 5138 T HA -0.107 4.254 4.350 0.017 0.000 0.267 5138 T C 2.397 176.973 174.700 -0.206 0.000 1.039 5138 T CA 1.350 63.228 62.100 -0.370 0.000 1.153 5138 T CB -0.654 67.849 68.868 -0.607 0.000 0.863 5138 T HN 0.451 nan 8.240 nan 0.000 0.428 5139 A N 0.947 123.664 122.820 -0.172 0.000 1.940 5139 A HA -0.016 4.314 4.320 0.017 0.000 0.219 5139 A C 2.321 179.852 177.584 -0.088 0.000 1.176 5139 A CA 1.301 53.274 52.037 -0.107 0.000 0.631 5139 A CB -0.840 18.109 19.000 -0.085 0.000 0.814 5139 A HN 0.485 nan 8.150 nan 0.000 0.446 5140 L N -0.780 120.389 121.223 -0.089 0.000 2.056 5140 L HA -0.140 4.210 4.340 0.017 0.000 0.207 5140 L C 2.539 179.364 176.870 -0.076 0.000 1.078 5140 L CA 0.969 55.765 54.840 -0.073 0.000 0.749 5140 L CB -0.504 41.516 42.059 -0.064 0.000 0.901 5140 L HN 0.243 nan 8.230 nan 0.000 0.433 5141 V N -0.314 119.549 119.914 -0.085 0.000 2.295 5141 V HA -0.239 3.891 4.120 0.017 0.000 0.246 5141 V C 2.531 178.584 176.094 -0.069 0.000 1.049 5141 V CA 1.687 63.941 62.300 -0.076 0.000 1.024 5141 V CB -0.497 31.278 31.823 -0.080 0.000 0.648 5141 V HN 0.445 nan 8.190 nan 0.000 0.447 5142 E N 0.502 120.658 120.200 -0.073 0.000 2.077 5142 E HA -0.194 4.166 4.350 0.017 0.000 0.193 5142 E C 2.372 178.943 176.600 -0.049 0.000 0.989 5142 E CA 1.484 57.850 56.400 -0.057 0.000 0.800 5142 E CB -0.510 29.154 29.700 -0.059 0.000 0.746 5142 E HN 0.578 nan 8.360 nan 0.000 0.452 5143 A N 1.887 124.676 122.820 -0.053 0.000 1.883 5143 A HA -0.114 4.217 4.320 0.017 0.000 0.217 5143 A C 2.490 180.045 177.584 -0.048 0.000 1.186 5143 A CA 2.176 54.186 52.037 -0.046 0.000 0.624 5143 A CB -0.672 18.299 19.000 -0.049 0.000 0.822 5143 A HN 0.281 nan 8.150 nan 0.000 0.444 5144 A N -0.420 122.362 122.820 -0.064 0.000 1.908 5144 A HA -0.187 4.143 4.320 0.017 0.000 0.218 5144 A C 2.120 179.674 177.584 -0.050 0.000 1.181 5144 A CA 2.020 54.012 52.037 -0.076 0.000 0.627 5144 A CB -0.435 18.511 19.000 -0.090 0.000 0.818 5144 A HN 0.535 nan 8.150 nan 0.000 0.445 5145 K N -0.249 120.125 120.400 -0.044 0.000 2.148 5145 K HA -0.040 4.290 4.320 0.017 0.000 0.204 5145 K C 2.347 178.936 176.600 -0.018 0.000 1.050 5145 K CA 1.308 57.576 56.287 -0.031 0.000 0.942 5145 K CB -0.109 32.371 32.500 -0.034 0.000 0.724 5145 K HN 0.431 nan 8.250 nan 0.000 0.446 5146 S N 1.146 116.835 115.700 -0.018 0.000 2.368 5146 S HA -0.109 4.371 4.470 0.017 0.000 0.224 5146 S C 1.928 176.530 174.600 0.003 0.000 1.029 5146 S CA 1.410 59.604 58.200 -0.010 0.000 0.988 5146 S CB -0.208 62.984 63.200 -0.013 0.000 0.838 5146 S HN 0.455 nan 8.310 nan 0.000 0.462 5147 I N -1.337 119.240 120.570 0.011 0.000 3.226 5147 I HA 0.374 4.554 4.170 0.017 0.000 0.277 5147 I C 1.127 177.282 176.117 0.064 0.000 1.243 5147 I CA 0.662 61.987 61.300 0.041 0.000 1.459 5147 I CB -0.274 37.766 38.000 0.067 0.000 1.093 5147 I HN 0.306 nan 8.210 nan 0.000 0.453 5148 G N 1.732 110.557 108.800 0.042 0.000 2.203 5148 G HA2 -0.116 3.854 3.960 0.017 0.000 0.231 5148 G HA3 -0.116 3.854 3.960 0.017 0.000 0.231 5148 G C 0.305 175.247 174.900 0.070 0.000 1.058 5148 G CA -0.013 45.109 45.100 0.038 0.000 0.781 5148 G HN 0.920 nan 8.290 nan 0.000 0.496 5149 A N -0.424 122.442 122.820 0.077 0.000 2.327 5149 A HA 0.723 5.053 4.320 0.017 0.000 0.255 5149 A C 0.945 178.545 177.584 0.025 0.000 1.099 5149 A CA 0.901 53.004 52.037 0.110 0.000 0.801 5149 A CB 0.348 19.297 19.000 -0.085 0.000 1.062 5149 A HN 0.914 nan 8.150 nan 0.000 0.496 5150 T N 2.155 116.732 114.554 0.039 0.000 2.739 5150 T HA 0.436 4.796 4.350 0.017 0.000 0.298 5150 T C -0.203 174.423 174.700 -0.124 0.000 0.929 5150 T CA 0.339 62.412 62.100 -0.046 0.000 1.014 5150 T CB -0.173 68.706 68.868 0.018 0.000 0.914 5150 T HN 0.589 nan 8.240 nan 0.000 0.509 5151 T N 4.796 119.202 114.554 -0.246 0.000 2.807 5151 T HA 0.406 4.766 4.350 0.017 0.000 0.279 5151 T C -0.476 173.973 174.700 -0.419 0.000 0.993 5151 T CA -0.787 61.180 62.100 -0.222 0.000 0.970 5151 T CB 0.877 69.666 68.868 -0.131 0.000 0.950 5151 T HN 0.525 nan 8.240 nan 0.000 0.441 5152 H N 0.933 119.995 119.070 -0.014 0.000 2.572 5152 H HA 0.606 5.172 4.556 0.017 0.000 0.359 5152 H C -0.984 174.333 175.328 -0.018 0.000 1.134 5152 H CA -0.639 55.403 56.048 -0.010 0.000 1.187 5152 H CB 2.007 31.767 29.762 -0.003 0.000 1.597 5152 H HN 0.273 nan 8.280 nan 0.000 0.524 5153 V N 1.801 121.769 119.914 0.090 0.000 2.540 5153 V HA 0.699 4.829 4.120 0.017 0.000 0.302 5153 V C 0.480 176.599 176.094 0.041 0.000 1.035 5153 V CA -0.151 62.173 62.300 0.041 0.000 0.873 5153 V CB 1.429 33.259 31.823 0.013 0.000 0.992 5153 V HN 1.127 nan 8.190 nan 0.000 0.428 5154 G N 3.156 111.969 108.800 0.021 0.000 2.404 5154 G HA2 0.330 4.300 3.960 0.017 0.000 0.253 5154 G HA3 0.330 4.300 3.960 0.017 0.000 0.253 5154 G C -1.326 173.567 174.900 -0.012 0.000 1.253 5154 G CA -0.347 44.759 45.100 0.010 0.000 0.917 5154 G HN 0.549 nan 8.290 nan 0.000 0.480 5155 V N 0.909 120.808 119.914 -0.026 0.000 2.607 5155 V HA 0.630 4.760 4.120 0.017 0.000 0.289 5155 V C 0.327 176.367 176.094 -0.090 0.000 1.053 5155 V CA 0.082 62.350 62.300 -0.055 0.000 0.996 5155 V CB 1.256 33.046 31.823 -0.054 0.000 0.995 5155 V HN 0.787 nan 8.190 nan 0.000 0.476 5156 T N 3.413 117.899 114.554 -0.113 0.000 2.841 5156 T HA 0.651 5.011 4.350 0.017 0.000 0.283 5156 T C -0.150 174.424 174.700 -0.210 0.000 1.000 5156 T CA -0.306 61.709 62.100 -0.143 0.000 0.977 5156 T CB 1.677 70.493 68.868 -0.088 0.000 0.979 5156 T HN 0.915 nan 8.240 nan 0.000 0.446 5157 A N 2.186 124.832 122.820 -0.289 0.000 2.269 5157 A HA 0.631 4.961 4.320 0.017 0.000 0.302 5157 A C 0.342 177.870 177.584 -0.093 0.000 1.266 5157 A CA -0.450 51.383 52.037 -0.341 0.000 0.894 5157 A CB 0.371 19.011 19.000 -0.600 0.000 1.147 5157 A HN 0.630 nan 8.150 nan 0.000 0.537 5158 S N 2.212 117.859 115.700 -0.088 0.000 2.520 5158 S HA 0.517 4.997 4.470 0.017 0.000 0.324 5158 S C -0.133 174.461 174.600 -0.011 0.000 1.069 5158 S CA -0.334 57.849 58.200 -0.028 0.000 1.121 5158 S CB 0.362 63.541 63.200 -0.035 0.000 0.971 5158 S HN 0.940 nan 8.310 nan 0.000 0.463 5159 S N 3.235 118.924 115.700 -0.017 0.000 2.509 5159 S HA 0.363 4.843 4.470 0.017 0.000 0.297 5159 S C 0.421 174.986 174.600 -0.059 0.000 1.118 5159 S CA -0.621 57.542 58.200 -0.061 0.000 1.074 5159 S CB 1.152 64.237 63.200 -0.192 0.000 1.038 5159 S HN 0.714 nan 8.310 nan 0.000 0.498 5160 D N 1.960 122.336 120.400 -0.041 0.000 2.371 5160 D HA 0.096 4.746 4.640 0.017 0.000 0.221 5160 D C 0.721 176.998 176.300 -0.039 0.000 0.986 5160 D CA 0.819 54.805 54.000 -0.022 0.000 0.899 5160 D CB 0.158 40.965 40.800 0.013 0.000 0.902 5160 D HN 0.706 nan 8.370 nan 0.000 0.530 5161 T N -4.009 110.484 114.554 -0.102 0.000 2.907 5161 T HA 0.291 4.651 4.350 0.017 0.000 0.292 5161 T C 0.530 175.148 174.700 -0.136 0.000 1.043 5161 T CA -0.889 61.163 62.100 -0.080 0.000 1.003 5161 T CB 1.248 70.062 68.868 -0.089 0.000 1.084 5161 T HN -0.121 nan 8.240 nan 0.000 0.483 5162 F N 0.240 120.038 119.950 -0.252 0.000 2.335 5162 F HA 0.172 4.709 4.527 0.016 0.000 0.296 5162 F C 0.990 176.431 175.800 -0.597 0.000 1.091 5162 F CA 0.805 58.530 58.000 -0.459 0.000 1.399 5162 F CB -0.038 38.615 39.000 -0.578 0.000 1.067 5162 F HN 0.694 nan 8.300 nan 0.000 0.520 5163 Y N 0.496 120.748 120.300 -0.079 0.000 2.414 5163 Y HA 0.140 4.699 4.550 0.015 0.000 0.248 5163 Y C -0.500 175.219 175.900 -0.302 0.000 1.054 5163 Y CA 0.326 58.337 58.100 -0.148 0.000 1.156 5163 Y CB -1.869 36.592 38.460 0.001 0.000 1.051 5163 Y HN -0.237 nan 8.280 nan 0.000 0.485 5164 P HA -0.077 nan 4.420 nan 0.000 0.219 5164 P C 1.433 178.440 177.300 -0.489 0.000 1.150 5164 P CA 2.101 65.064 63.100 -0.227 0.000 0.814 5164 P CB -0.205 31.436 31.700 -0.098 0.000 0.787 5165 G N -0.024 108.350 108.800 -0.711 0.000 2.509 5165 G HA2 -0.187 3.783 3.960 0.017 0.000 0.218 5165 G HA3 -0.187 3.783 3.960 0.017 0.000 0.218 5165 G C 1.321 175.689 174.900 -0.885 0.000 1.124 5165 G CA 0.267 44.584 45.100 -1.304 0.000 0.776 5165 G HN 0.373 nan 8.290 nan 0.000 0.547 5166 Q N -0.588 118.728 119.800 -0.808 0.000 2.172 5166 Q HA 0.206 4.556 4.340 0.017 0.000 0.217 5166 Q C 0.039 175.683 176.000 -0.592 0.000 0.832 5166 Q CA -0.284 54.801 55.803 -1.198 0.000 1.010 5166 Q CB 0.523 28.421 28.738 -1.400 0.000 1.133 5166 Q HN 0.580 nan 8.270 nan 0.000 0.489 5167 E N 1.709 121.688 120.200 -0.369 0.000 2.328 5167 E HA -0.238 4.122 4.350 0.017 0.000 0.233 5167 E C -0.870 175.518 176.600 -0.353 0.000 1.219 5167 E CA 0.162 56.386 56.400 -0.293 0.000 0.717 5167 E CB -0.331 29.351 29.700 -0.031 0.000 1.210 5167 E HN 0.341 nan 8.360 nan 0.000 0.381 5168 R N -0.006 120.289 120.500 -0.341 0.000 2.265 5168 R HA 0.163 4.513 4.340 0.017 0.000 0.314 5168 R C 0.347 176.518 176.300 -0.214 0.000 1.053 5168 R CA -0.044 55.955 56.100 -0.169 0.000 0.931 5168 R CB 0.440 30.706 30.300 -0.058 0.000 1.024 5168 R HN 0.225 nan 8.270 nan 0.000 0.457 5169 Y N -0.201 120.135 120.300 0.060 0.000 2.458 5169 Y HA 0.070 4.630 4.550 0.017 0.000 0.254 5169 Y C 0.271 176.198 175.900 0.046 0.000 1.120 5169 Y CA -0.161 57.967 58.100 0.047 0.000 1.282 5169 Y CB 0.733 39.210 38.460 0.029 0.000 1.109 5169 Y HN 0.450 nan 8.280 nan 0.000 0.526 5170 D N 1.545 122.063 120.400 0.196 0.000 2.688 5170 D HA 0.083 4.733 4.640 0.017 0.000 0.228 5170 D C 0.364 176.719 176.300 0.092 0.000 1.116 5170 D CA 0.335 54.419 54.000 0.139 0.000 1.023 5170 D CB -0.188 40.697 40.800 0.142 0.000 1.100 5170 D HN 0.244 nan 8.370 nan 0.000 0.487 5171 T N -3.646 110.934 114.554 0.044 0.000 2.831 5171 T HA 0.202 4.562 4.350 0.017 0.000 0.287 5171 T C 1.032 175.733 174.700 0.002 0.000 1.070 5171 T CA -0.869 61.204 62.100 -0.044 0.000 1.010 5171 T CB 1.012 69.833 68.868 -0.079 0.000 1.264 5171 T HN 0.108 nan 8.240 nan 0.000 0.532 5172 Y N 1.454 121.685 120.300 -0.116 0.000 2.114 5172 Y HA -0.179 4.380 4.550 0.015 0.000 0.282 5172 Y C 2.750 178.630 175.900 -0.032 0.000 1.165 5172 Y CA 2.736 60.794 58.100 -0.071 0.000 1.148 5172 Y CB -0.298 38.112 38.460 -0.084 0.000 0.972 5172 Y HN 0.749 nan 8.280 nan 0.000 0.504 5173 S N -1.070 114.532 115.700 -0.165 0.000 2.446 5173 S HA 0.142 4.622 4.470 0.017 0.000 0.225 5173 S C 1.876 176.416 174.600 -0.101 0.000 1.016 5173 S CA 0.612 58.686 58.200 -0.209 0.000 0.943 5173 S CB -0.415 62.760 63.200 -0.041 0.000 0.786 5173 S HN 0.985 nan 8.310 nan 0.000 0.508 5174 G N 2.076 110.864 108.800 -0.019 0.000 2.175 5174 G HA2 -0.350 3.620 3.960 0.017 0.000 0.265 5174 G HA3 -0.350 3.620 3.960 0.017 0.000 0.265 5174 G C 0.077 175.082 174.900 0.175 0.000 0.979 5174 G CA 0.587 45.733 45.100 0.077 0.000 0.663 5174 G HN 1.031 nan 8.290 nan 0.000 0.533 5175 R N -1.204 119.361 120.500 0.108 0.000 2.668 5175 R HA 0.803 5.153 4.340 0.017 0.000 0.279 5175 R C -0.977 175.370 176.300 0.078 0.000 0.976 5175 R CA -0.949 55.235 56.100 0.140 0.000 0.978 5175 R CB 2.172 32.520 30.300 0.081 0.000 1.133 5175 R HN 0.242 nan 8.270 nan 0.000 0.484 5176 V N 3.069 123.047 119.914 0.106 0.000 2.531 5176 V HA 0.228 4.358 4.120 0.017 0.000 0.301 5176 V C -0.087 176.073 176.094 0.110 0.000 1.034 5176 V CA -1.055 61.257 62.300 0.020 0.000 0.865 5176 V CB 1.751 33.466 31.823 -0.180 0.000 0.995 5176 V HN 0.718 nan 8.190 nan 0.000 0.424 5177 V N 5.964 125.956 119.914 0.129 0.000 2.928 5177 V HA 0.023 4.153 4.120 0.017 0.000 0.307 5177 V C 1.873 178.032 176.094 0.109 0.000 1.105 5177 V CA 0.903 63.279 62.300 0.127 0.000 1.223 5177 V CB 0.854 32.770 31.823 0.155 0.000 0.930 5177 V HN 0.981 nan 8.190 nan 0.000 0.499 5178 R N 3.693 124.227 120.500 0.057 0.000 2.133 5178 R HA -0.245 4.105 4.340 0.017 0.000 0.245 5178 R C 2.342 178.620 176.300 -0.037 0.000 1.137 5178 R CA 2.668 58.779 56.100 0.018 0.000 0.947 5178 R CB -0.409 29.892 30.300 0.000 0.000 0.865 5178 R HN 0.844 nan 8.270 nan 0.000 0.437 5179 R N -0.707 119.727 120.500 -0.110 0.000 2.133 5179 R HA -0.189 4.161 4.340 0.017 0.000 0.247 5179 R C 1.443 177.481 176.300 -0.438 0.000 1.151 5179 R CA 2.175 58.078 56.100 -0.327 0.000 0.971 5179 R CB -0.228 29.768 30.300 -0.507 0.000 0.866 5179 R HN 0.342 nan 8.270 nan 0.000 0.447 5180 F N 0.314 120.279 119.950 0.025 0.000 2.695 5180 F HA 0.248 4.793 4.527 0.030 0.000 0.303 5180 F C 0.344 176.144 175.800 0.000 0.000 1.091 5180 F CA -0.376 57.636 58.000 0.021 0.000 1.300 5180 F CB 0.439 39.453 39.000 0.024 0.000 1.071 5180 F HN -0.291 nan 8.300 nan 0.000 0.578 5181 K N 0.960 121.442 120.400 0.136 0.000 2.436 5181 K HA 0.213 4.543 4.320 0.017 0.000 0.282 5181 K C 1.192 177.833 176.600 0.069 0.000 1.044 5181 K CA 0.826 57.195 56.287 0.137 0.000 1.028 5181 K CB 0.183 32.747 32.500 0.108 0.000 0.919 5181 K HN 0.373 nan 8.250 nan 0.000 0.474 5182 G N 1.957 110.815 108.800 0.096 0.000 2.168 5182 G HA2 -0.364 3.606 3.960 0.017 0.000 0.263 5182 G HA3 -0.364 3.606 3.960 0.017 0.000 0.263 5182 G C 1.015 175.869 174.900 -0.077 0.000 0.977 5182 G CA 0.852 45.961 45.100 0.016 0.000 0.659 5182 G HN 0.686 nan 8.290 nan 0.000 0.533 5183 S N -0.667 114.994 115.700 -0.065 0.000 2.383 5183 S HA 0.024 4.504 4.470 0.017 0.000 0.227 5183 S C 2.261 176.645 174.600 -0.360 0.000 1.026 5183 S CA 1.675 59.697 58.200 -0.297 0.000 0.981 5183 S CB -0.276 62.930 63.200 0.010 0.000 0.818 5183 S HN 0.669 nan 8.310 nan 0.000 0.472 5184 M N 1.445 121.073 119.600 0.047 0.000 2.086 5184 M HA -0.108 4.382 4.480 0.017 0.000 0.261 5184 M C 2.280 178.601 176.300 0.036 0.000 1.067 5184 M CA 1.788 57.200 55.300 0.187 0.000 1.116 5184 M CB -0.282 32.483 32.600 0.275 0.000 1.348 5184 M HN 0.355 nan 8.290 nan 0.000 0.407 5185 E N 0.133 120.325 120.200 -0.013 0.000 2.118 5185 E HA -0.272 4.088 4.350 0.017 0.000 0.195 5185 E C 1.806 178.358 176.600 -0.079 0.000 0.992 5185 E CA 1.814 58.195 56.400 -0.031 0.000 0.804 5185 E CB -0.202 29.482 29.700 -0.027 0.000 0.741 5185 E HN 0.756 nan 8.360 nan 0.000 0.458 5186 E N 0.179 120.254 120.200 -0.208 0.000 2.047 5186 E HA -0.211 4.149 4.350 0.017 0.000 0.191 5186 E C 1.882 178.400 176.600 -0.137 0.000 0.987 5186 E CA 1.126 57.363 56.400 -0.272 0.000 0.799 5186 E CB -0.679 28.717 29.700 -0.507 0.000 0.752 5186 E HN 0.382 nan 8.360 nan 0.000 0.449 5187 W N 1.585 122.887 121.300 0.003 0.000 2.358 5187 W HA -0.122 4.541 4.660 0.004 0.000 0.303 5187 W C 2.751 179.232 176.519 -0.064 0.000 1.208 5187 W CA 0.674 57.995 57.345 -0.040 0.000 1.274 5187 W CB -0.169 29.234 29.460 -0.094 0.000 1.138 5187 W HN 0.161 nan 8.180 nan 0.000 0.515 5188 Q N 0.454 120.337 119.800 0.137 0.000 2.061 5188 Q HA -0.219 4.131 4.340 0.017 0.000 0.204 5188 Q C 2.509 178.534 176.000 0.042 0.000 0.984 5188 Q CA 1.945 57.779 55.803 0.052 0.000 0.846 5188 Q CB -0.662 28.087 28.738 0.019 0.000 0.902 5188 Q HN 0.341 nan 8.270 nan 0.000 0.421 5189 A N 0.461 123.301 122.820 0.033 0.000 1.972 5189 A HA -0.132 4.198 4.320 0.017 0.000 0.219 5189 A C 1.854 179.465 177.584 0.044 0.000 1.169 5189 A CA 1.224 53.275 52.037 0.024 0.000 0.635 5189 A CB -0.360 18.641 19.000 0.002 0.000 0.810 5189 A HN 0.318 nan 8.150 nan 0.000 0.446 5190 M N -1.119 118.530 119.600 0.081 0.000 2.618 5190 M HA 0.162 4.652 4.480 0.017 0.000 0.240 5190 M C 1.299 177.644 176.300 0.076 0.000 1.123 5190 M CA 0.721 56.081 55.300 0.099 0.000 1.060 5190 M CB 0.155 32.864 32.600 0.182 0.000 1.535 5190 M HN 0.607 nan 8.290 nan 0.000 0.507 5191 G N 0.717 109.551 108.800 0.056 0.000 2.148 5191 G HA2 -0.213 3.757 3.960 0.017 0.000 0.254 5191 G HA3 -0.213 3.757 3.960 0.017 0.000 0.254 5191 G C 0.081 174.986 174.900 0.009 0.000 0.981 5191 G CA -0.131 44.986 45.100 0.029 0.000 0.670 5191 G HN 0.329 nan 8.290 nan 0.000 0.528 5192 V N 1.619 121.543 119.914 0.017 0.000 2.599 5192 V HA 0.163 4.293 4.120 0.017 0.000 0.300 5192 V C 1.881 177.920 176.094 -0.091 0.000 1.034 5192 V CA 1.121 63.391 62.300 -0.050 0.000 1.115 5192 V CB 1.156 32.935 31.823 -0.074 0.000 0.934 5192 V HN 0.410 nan 8.190 nan 0.000 0.485 5193 M N 3.245 122.779 119.600 -0.110 0.000 2.236 5193 M HA 0.088 4.578 4.480 0.017 0.000 0.266 5193 M C 0.605 176.812 176.300 -0.154 0.000 1.070 5193 M CA 1.066 56.296 55.300 -0.117 0.000 1.137 5193 M CB -0.033 32.516 32.600 -0.085 0.000 1.378 5193 M HN 0.954 nan 8.290 nan 0.000 0.426 5194 N N -1.679 116.900 118.700 -0.201 0.000 2.961 5194 N HA 0.160 4.910 4.740 0.017 0.000 0.245 5194 N C -2.022 173.330 175.510 -0.263 0.000 1.404 5194 N CA -0.664 52.269 53.050 -0.195 0.000 0.880 5194 N CB 1.049 39.483 38.487 -0.090 0.000 1.461 5194 N HN -0.111 nan 8.380 nan 0.000 0.510 5195 Y N -0.064 120.181 120.300 -0.091 0.000 2.360 5195 Y HA 0.498 5.056 4.550 0.014 0.000 0.337 5195 Y C 0.393 176.230 175.900 -0.105 0.000 1.039 5195 Y CA -0.174 57.853 58.100 -0.121 0.000 1.109 5195 Y CB 1.491 39.857 38.460 -0.156 0.000 1.201 5195 Y HN 0.797 nan 8.280 nan 0.000 0.458 5196 E N 0.064 120.317 120.200 0.088 0.000 2.421 5196 E HA 0.537 4.897 4.350 0.017 0.000 0.265 5196 E C -1.034 175.574 176.600 0.014 0.000 0.990 5196 E CA -0.736 55.686 56.400 0.036 0.000 0.874 5196 E CB 1.155 30.867 29.700 0.021 0.000 1.646 5196 E HN 0.445 nan 8.360 nan 0.000 0.451 5197 M N -0.507 119.098 119.600 0.009 0.000 2.340 5197 M HA 0.335 4.825 4.480 0.017 0.000 0.345 5197 M C -0.239 176.058 176.300 -0.005 0.000 1.008 5197 M CA 0.228 55.528 55.300 -0.001 0.000 0.987 5197 M CB 0.675 33.282 32.600 0.010 0.000 1.598 5197 M HN 0.527 nan 8.290 nan 0.000 0.569 5198 E N -0.900 119.296 120.200 -0.007 0.000 2.535 5198 E HA 0.066 4.426 4.350 0.017 0.000 0.216 5198 E C 1.764 178.349 176.600 -0.026 0.000 0.845 5198 E CA 0.540 56.931 56.400 -0.014 0.000 1.306 5198 E CB 0.397 30.091 29.700 -0.009 0.000 1.291 5198 E HN 0.295 nan 8.360 nan 0.000 0.635 5199 S N 0.830 116.517 115.700 -0.022 0.000 2.383 5199 S HA -0.078 4.402 4.470 0.017 0.000 0.227 5199 S C 2.209 176.791 174.600 -0.030 0.000 1.026 5199 S CA 0.937 59.121 58.200 -0.027 0.000 0.981 5199 S CB -0.243 62.944 63.200 -0.023 0.000 0.818 5199 S HN 0.225 nan 8.310 nan 0.000 0.472 5200 A N 1.864 124.670 122.820 -0.024 0.000 1.883 5200 A HA -0.050 4.280 4.320 0.017 0.000 0.217 5200 A C 2.456 180.032 177.584 -0.013 0.000 1.186 5200 A CA 2.206 54.237 52.037 -0.010 0.000 0.624 5200 A CB -1.729 17.270 19.000 -0.001 0.000 0.822 5200 A HN 0.571 nan 8.150 nan 0.000 0.444 5201 T N 0.008 114.545 114.554 -0.029 0.000 2.674 5201 T HA -0.130 4.230 4.350 0.017 0.000 0.265 5201 T C 1.881 176.487 174.700 -0.157 0.000 1.039 5201 T CA 1.527 63.591 62.100 -0.060 0.000 1.150 5201 T CB -0.440 68.401 68.868 -0.045 0.000 0.864 5201 T HN 0.343 nan 8.240 nan 0.000 0.427 5202 L N 1.058 122.197 121.223 -0.139 0.000 1.989 5202 L HA -0.026 4.324 4.340 0.017 0.000 0.211 5202 L C 2.204 178.974 176.870 -0.167 0.000 1.071 5202 L CA 1.722 56.448 54.840 -0.189 0.000 0.749 5202 L CB -0.702 41.283 42.059 -0.123 0.000 0.890 5202 L HN 0.249 nan 8.230 nan 0.000 0.431 5203 L N -1.348 119.826 121.223 -0.081 0.000 2.056 5203 L HA -0.178 4.172 4.340 0.017 0.000 0.207 5203 L C 2.366 179.234 176.870 -0.003 0.000 1.078 5203 L CA 1.677 56.501 54.840 -0.026 0.000 0.749 5203 L CB -1.230 40.833 42.059 0.007 0.000 0.901 5203 L HN 0.307 nan 8.230 nan 0.000 0.433 5204 T N 0.725 115.274 114.554 -0.008 0.000 2.708 5204 T HA -0.218 4.142 4.350 0.017 0.000 0.266 5204 T C 1.870 176.483 174.700 -0.144 0.000 1.037 5204 T CA 1.936 64.055 62.100 0.032 0.000 1.146 5204 T CB -0.266 68.640 68.868 0.063 0.000 0.865 5204 T HN 0.446 nan 8.240 nan 0.000 0.435 5205 M N 0.296 119.671 119.600 -0.376 0.000 2.229 5205 M HA -0.014 4.476 4.480 0.017 0.000 0.264 5205 M C 2.202 178.252 176.300 -0.417 0.000 1.063 5205 M CA 1.480 56.329 55.300 -0.752 0.000 1.114 5205 M CB -1.087 30.600 32.600 -1.521 0.000 1.387 5205 M HN 0.191 nan 8.290 nan 0.000 0.420 5206 C N 1.369 120.512 119.300 -0.262 0.000 2.500 5206 C HA 0.184 4.654 4.460 0.017 0.000 0.279 5206 C C 3.267 178.254 174.990 -0.004 0.000 1.288 5206 C CA 0.957 59.906 59.018 -0.115 0.000 1.710 5206 C CB -1.126 26.580 27.740 -0.057 0.000 2.052 5206 C HN 0.758 nan 8.230 nan 0.000 0.488 5207 A N 0.985 123.840 122.820 0.058 0.000 2.070 5207 A HA -0.107 4.223 4.320 0.017 0.000 0.220 5207 A C 2.101 179.825 177.584 0.233 0.000 1.159 5207 A CA 2.021 54.172 52.037 0.191 0.000 0.656 5207 A CB -0.527 18.657 19.000 0.306 0.000 0.800 5207 A HN 0.713 nan 8.150 nan 0.000 0.453 5208 S N -2.080 113.623 115.700 0.005 0.000 2.557 5208 S HA 0.212 4.692 4.470 0.017 0.000 0.223 5208 S C 0.826 175.387 174.600 -0.065 0.000 0.969 5208 S CA 0.084 58.170 58.200 -0.189 0.000 0.927 5208 S CB 0.121 62.934 63.200 -0.646 0.000 0.806 5208 S HN 0.611 nan 8.310 nan 0.000 0.489 5209 Q N 0.298 120.090 119.800 -0.013 0.000 2.057 5209 Q HA 0.344 4.694 4.340 0.017 0.000 0.216 5209 Q C 0.629 176.653 176.000 0.041 0.000 0.788 5209 Q CA 0.056 55.867 55.803 0.014 0.000 1.053 5209 Q CB 1.106 29.846 28.738 0.003 0.000 1.210 5209 Q HN 0.624 nan 8.270 nan 0.000 0.455 5210 G N 1.443 110.277 108.800 0.057 0.000 2.160 5210 G HA2 -0.273 3.697 3.960 0.017 0.000 0.251 5210 G HA3 -0.273 3.697 3.960 0.017 0.000 0.251 5210 G C -0.098 174.848 174.900 0.077 0.000 1.008 5210 G CA 0.232 45.372 45.100 0.067 0.000 0.724 5210 G HN 0.257 nan 8.290 nan 0.000 0.514 5211 L N -0.555 120.721 121.223 0.087 0.000 2.334 5211 L HA 0.670 5.020 4.340 0.017 0.000 0.272 5211 L C 0.938 177.888 176.870 0.132 0.000 1.020 5211 L CA -1.174 53.747 54.840 0.135 0.000 0.812 5211 L CB 1.342 43.518 42.059 0.195 0.000 1.264 5211 L HN 0.052 nan 8.230 nan 0.000 0.439 5212 R N 1.571 122.160 120.500 0.148 0.000 2.368 5212 R HA 0.777 5.127 4.340 0.017 0.000 0.302 5212 R C -0.776 175.624 176.300 0.166 0.000 1.002 5212 R CA -0.550 55.623 56.100 0.121 0.000 0.929 5212 R CB 1.677 32.023 30.300 0.077 0.000 1.073 5212 R HN 0.709 nan 8.270 nan 0.000 0.464 5213 A N 1.389 124.282 122.820 0.121 0.000 2.449 5213 A HA 0.793 5.123 4.320 0.017 0.000 0.302 5213 A C -0.689 176.935 177.584 0.066 0.000 1.048 5213 A CA -0.664 51.445 52.037 0.120 0.000 0.708 5213 A CB 2.155 21.204 19.000 0.083 0.000 1.274 5213 A HN 0.763 nan 8.150 nan 0.000 0.410 5214 G N -0.257 108.577 108.800 0.056 0.000 2.569 5214 G HA2 0.688 4.658 3.960 0.017 0.000 0.300 5214 G HA3 0.688 4.658 3.960 0.017 0.000 0.300 5214 G C -1.144 173.767 174.900 0.019 0.000 1.269 5214 G CA -0.583 44.529 45.100 0.021 0.000 0.959 5214 G HN 1.120 nan 8.290 nan 0.000 0.478 5215 M N 1.635 121.236 119.600 0.002 0.000 2.224 5215 M HA 0.663 5.153 4.480 0.017 0.000 0.281 5215 M C -1.868 174.425 176.300 -0.012 0.000 1.025 5215 M CA -0.844 54.455 55.300 -0.001 0.000 0.954 5215 M CB 1.788 34.386 32.600 -0.004 0.000 1.639 5215 M HN 0.709 nan 8.290 nan 0.000 0.461 5216 V N 4.148 124.055 119.914 -0.013 0.000 2.925 5216 V HA 1.054 5.184 4.120 0.017 0.000 0.311 5216 V C -1.641 174.442 176.094 -0.018 0.000 1.104 5216 V CA 0.165 62.451 62.300 -0.022 0.000 0.954 5216 V CB 1.965 33.766 31.823 -0.036 0.000 1.022 5216 V HN 1.234 nan 8.190 nan 0.000 0.427 5217 A N 3.679 126.488 122.820 -0.018 0.000 2.549 5217 A HA 0.895 5.225 4.320 0.017 0.000 0.297 5217 A C -0.281 177.298 177.584 -0.008 0.000 1.061 5217 A CA -0.139 51.893 52.037 -0.009 0.000 0.690 5217 A CB 1.836 20.836 19.000 -0.001 0.000 1.287 5217 A HN 1.608 nan 8.150 nan 0.000 0.402 5218 G N 0.148 108.948 108.800 -0.000 0.000 2.332 5218 G HA2 0.525 4.495 3.960 0.017 0.000 0.310 5218 G HA3 0.525 4.495 3.960 0.017 0.000 0.310 5218 G C -0.461 174.455 174.900 0.028 0.000 1.123 5218 G CA -0.351 44.757 45.100 0.013 0.000 0.873 5218 G HN 0.921 nan 8.290 nan 0.000 0.460 5219 V N 3.799 123.735 119.914 0.037 0.000 2.439 5219 V HA 0.086 4.216 4.120 0.017 0.000 0.271 5219 V C 1.376 177.495 176.094 0.041 0.000 1.040 5219 V CA 0.124 62.445 62.300 0.035 0.000 1.002 5219 V CB 0.667 32.511 31.823 0.036 0.000 1.000 5219 V HN 0.769 nan 8.190 nan 0.000 0.477 5220 I N 3.271 123.865 120.570 0.039 0.000 4.057 5220 I HA 0.504 4.684 4.170 0.017 0.000 0.334 5220 I C 0.256 176.399 176.117 0.042 0.000 1.308 5220 I CA 0.335 61.660 61.300 0.043 0.000 1.125 5220 I CB 0.990 39.018 38.000 0.047 0.000 1.034 5220 I HN 0.420 nan 8.210 nan 0.000 0.401 5221 V N 1.457 121.392 119.914 0.036 0.000 3.048 5221 V HA 0.412 4.542 4.120 0.017 0.000 0.303 5221 V C -1.687 174.419 176.094 0.019 0.000 1.214 5221 V CA -0.626 61.692 62.300 0.031 0.000 0.984 5221 V CB 2.342 34.187 31.823 0.036 0.000 1.054 5221 V HN 0.353 nan 8.190 nan 0.000 0.430 5222 N N 4.932 123.641 118.700 0.014 0.000 2.437 5222 N HA 0.354 5.104 4.740 0.017 0.000 0.259 5222 N C 0.589 176.104 175.510 0.009 0.000 0.983 5222 N CA -0.555 52.496 53.050 0.002 0.000 0.937 5222 N CB 1.535 40.016 38.487 -0.009 0.000 1.122 5222 N HN 0.601 nan 8.380 nan 0.000 0.499 5223 R N 1.144 121.653 120.500 0.015 0.000 2.280 5223 R HA -0.037 4.313 4.340 0.017 0.000 0.207 5223 R C 1.519 177.838 176.300 0.031 0.000 1.043 5223 R CA 0.775 56.895 56.100 0.035 0.000 1.006 5223 R CB -0.656 29.690 30.300 0.077 0.000 0.885 5223 R HN 0.697 nan 8.270 nan 0.000 0.467 5224 T N -2.733 111.825 114.554 0.007 0.000 3.055 5224 T HA -0.022 4.338 4.350 0.017 0.000 0.265 5224 T C 1.636 176.337 174.700 0.002 0.000 1.111 5224 T CA 0.705 62.804 62.100 -0.002 0.000 1.118 5224 T CB 0.236 69.083 68.868 -0.035 0.000 0.909 5224 T HN 0.229 nan 8.240 nan 0.000 0.501 5225 Q N 0.489 120.293 119.800 0.006 0.000 2.387 5225 Q HA 0.228 4.578 4.340 0.017 0.000 0.208 5225 Q C 0.794 176.808 176.000 0.023 0.000 0.935 5225 Q CA 0.295 56.105 55.803 0.011 0.000 0.891 5225 Q CB 0.414 29.157 28.738 0.008 0.000 1.007 5225 Q HN 0.799 nan 8.270 nan 0.000 0.548 5226 Q N -1.475 118.342 119.800 0.029 0.000 2.575 5226 Q HA 0.279 4.629 4.340 0.017 0.000 0.290 5226 Q C -0.464 175.561 176.000 0.042 0.000 0.963 5226 Q CA -0.530 55.297 55.803 0.040 0.000 0.783 5226 Q CB 0.998 29.761 28.738 0.040 0.000 1.467 5226 Q HN -0.075 nan 8.270 nan 0.000 0.402 5227 E N 0.240 120.473 120.200 0.055 0.000 2.102 5227 E HA 0.109 4.469 4.350 0.017 0.000 0.190 5227 E C 0.324 176.956 176.600 0.054 0.000 0.971 5227 E CA 0.555 56.981 56.400 0.043 0.000 0.821 5227 E CB 0.438 30.185 29.700 0.079 0.000 0.777 5227 E HN 0.419 nan 8.360 nan 0.000 0.460 5228 I N 2.768 123.397 120.570 0.100 0.000 2.336 5228 I HA 0.241 4.421 4.170 0.017 0.000 0.292 5228 I C -2.332 173.845 176.117 0.099 0.000 0.991 5228 I CA -3.140 58.243 61.300 0.138 0.000 1.227 5228 I CB 0.575 38.667 38.000 0.153 0.000 1.366 5228 I HN -0.231 nan 8.210 nan 0.000 0.466 5229 P HA 0.077 nan 4.420 nan 0.000 0.269 5229 P C -0.566 176.769 177.300 0.058 0.000 1.209 5229 P CA -0.169 62.976 63.100 0.076 0.000 0.776 5229 P CB 0.394 32.145 31.700 0.085 0.000 0.876 5230 N N 1.353 120.080 118.700 0.045 0.000 2.497 5230 N HA 0.135 4.885 4.740 0.017 0.000 0.271 5230 N C 1.229 176.756 175.510 0.029 0.000 1.142 5230 N CA -0.100 52.971 53.050 0.035 0.000 0.965 5230 N CB 0.860 39.365 38.487 0.029 0.000 1.077 5230 N HN 0.357 nan 8.380 nan 0.000 0.462 5231 A N 2.886 125.720 122.820 0.023 0.000 1.972 5231 A HA -0.167 4.163 4.320 0.017 0.000 0.219 5231 A C 1.723 179.314 177.584 0.013 0.000 1.169 5231 A CA 1.295 53.341 52.037 0.016 0.000 0.635 5231 A CB -0.237 18.770 19.000 0.011 0.000 0.810 5231 A HN 0.652 nan 8.150 nan 0.000 0.446 5232 E N -0.241 119.968 120.200 0.014 0.000 2.153 5232 E HA -0.115 4.245 4.350 0.017 0.000 0.194 5232 E C 1.863 178.470 176.600 0.011 0.000 0.988 5232 E CA 1.780 58.186 56.400 0.011 0.000 0.811 5232 E CB -0.338 29.368 29.700 0.011 0.000 0.746 5232 E HN 0.793 nan 8.360 nan 0.000 0.466 5233 T N -2.585 111.979 114.554 0.016 0.000 3.069 5233 T HA 0.245 4.605 4.350 0.017 0.000 0.252 5233 T C 1.600 176.314 174.700 0.023 0.000 1.053 5233 T CA -0.141 61.970 62.100 0.019 0.000 0.964 5233 T CB 0.055 68.937 68.868 0.024 0.000 1.005 5233 T HN -0.034 nan 8.240 nan 0.000 0.532 5234 M N 1.136 120.748 119.600 0.020 0.000 2.123 5234 M HA 0.114 4.604 4.480 0.017 0.000 0.263 5234 M C 2.405 178.715 176.300 0.017 0.000 1.069 5234 M CA 1.494 56.807 55.300 0.021 0.000 1.133 5234 M CB -0.267 32.343 32.600 0.016 0.000 1.356 5234 M HN 0.093 nan 8.290 nan 0.000 0.415 5235 K N -0.072 120.334 120.400 0.009 0.000 2.032 5235 K HA -0.248 4.082 4.320 0.017 0.000 0.209 5235 K C 2.115 178.721 176.600 0.010 0.000 1.048 5235 K CA 1.597 57.886 56.287 0.004 0.000 0.927 5235 K CB -0.213 32.285 32.500 -0.003 0.000 0.712 5235 K HN 0.152 nan 8.250 nan 0.000 0.441 5236 Q N 0.347 120.154 119.800 0.011 0.000 2.119 5236 Q HA -0.081 4.269 4.340 0.017 0.000 0.201 5236 Q C 1.805 177.834 176.000 0.047 0.000 0.972 5236 Q CA 1.852 57.661 55.803 0.011 0.000 0.847 5236 Q CB -0.147 28.586 28.738 -0.007 0.000 0.903 5236 Q HN 0.218 nan 8.270 nan 0.000 0.433 5237 T N 0.253 114.842 114.554 0.058 0.000 2.746 5237 T HA -0.130 4.230 4.350 0.017 0.000 0.267 5237 T C 1.405 176.156 174.700 0.086 0.000 1.039 5237 T CA 1.461 63.618 62.100 0.095 0.000 1.142 5237 T CB -0.181 68.729 68.868 0.069 0.000 0.866 5237 T HN 0.300 nan 8.240 nan 0.000 0.444 5238 E N 1.365 121.594 120.200 0.048 0.000 2.031 5238 E HA -0.116 4.244 4.350 0.017 0.000 0.193 5238 E C 2.577 179.197 176.600 0.033 0.000 0.994 5238 E CA 1.569 57.986 56.400 0.028 0.000 0.800 5238 E CB -0.260 29.446 29.700 0.009 0.000 0.752 5238 E HN 0.582 nan 8.360 nan 0.000 0.447 5239 S N -0.428 115.296 115.700 0.039 0.000 2.399 5239 S HA -0.257 4.223 4.470 0.017 0.000 0.231 5239 S C 2.015 176.668 174.600 0.089 0.000 1.022 5239 S CA 1.490 59.712 58.200 0.037 0.000 0.983 5239 S CB -0.554 62.658 63.200 0.020 0.000 0.803 5239 S HN 0.432 nan 8.310 nan 0.000 0.480 5240 H N 1.391 120.453 119.070 -0.013 0.000 2.321 5240 H HA 0.029 4.596 4.556 0.017 0.000 0.300 5240 H C 2.396 177.718 175.328 -0.010 0.000 1.087 5240 H CA 1.080 57.122 56.048 -0.010 0.000 1.319 5240 H CB -0.344 29.415 29.762 -0.005 0.000 1.379 5240 H HN 0.566 nan 8.280 nan 0.000 0.501 5241 A N 0.344 123.149 122.820 -0.025 0.000 1.969 5241 A HA -0.089 4.241 4.320 0.017 0.000 0.218 5241 A C 2.626 180.180 177.584 -0.050 0.000 1.169 5241 A CA 1.222 53.203 52.037 -0.092 0.000 0.635 5241 A CB -0.674 18.294 19.000 -0.054 0.000 0.810 5241 A HN 0.313 nan 8.150 nan 0.000 0.445 5242 V N 0.206 120.111 119.914 -0.015 0.000 2.343 5242 V HA -0.288 3.842 4.120 0.017 0.000 0.247 5242 V C 2.440 178.525 176.094 -0.015 0.000 1.051 5242 V CA 2.378 64.668 62.300 -0.017 0.000 1.036 5242 V CB -0.644 31.169 31.823 -0.017 0.000 0.654 5242 V HN 0.561 nan 8.190 nan 0.000 0.451 5243 K N -0.300 120.102 120.400 0.003 0.000 2.063 5243 K HA -0.150 4.180 4.320 0.017 0.000 0.208 5243 K C 2.017 178.609 176.600 -0.013 0.000 1.048 5243 K CA 1.662 57.954 56.287 0.009 0.000 0.928 5243 K CB -0.319 32.212 32.500 0.052 0.000 0.713 5243 K HN 0.396 nan 8.250 nan 0.000 0.442 5244 I N 0.195 120.740 120.570 -0.042 0.000 2.202 5244 I HA -0.255 3.925 4.170 0.017 0.000 0.242 5244 I C 2.336 178.425 176.117 -0.047 0.000 1.091 5244 I CA 0.847 62.110 61.300 -0.062 0.000 1.368 5244 I CB -0.220 37.711 38.000 -0.116 0.000 1.058 5244 I HN -0.016 nan 8.210 nan 0.000 0.410 5245 V N 0.362 120.251 119.914 -0.042 0.000 2.407 5245 V HA -0.210 3.920 4.120 0.017 0.000 0.248 5245 V C 2.339 178.418 176.094 -0.025 0.000 1.055 5245 V CA 1.698 63.980 62.300 -0.031 0.000 1.049 5245 V CB 0.109 31.918 31.823 -0.023 0.000 0.662 5245 V HN 0.223 nan 8.190 nan 0.000 0.455 5246 V N 0.035 119.936 119.914 -0.022 0.000 2.358 5246 V HA -0.180 3.950 4.120 0.017 0.000 0.246 5246 V C 2.499 178.582 176.094 -0.019 0.000 1.047 5246 V CA 2.164 64.454 62.300 -0.018 0.000 1.035 5246 V CB -0.607 31.207 31.823 -0.015 0.000 0.658 5246 V HN 0.686 nan 8.190 nan 0.000 0.452 5247 E N 1.031 121.219 120.200 -0.020 0.000 2.110 5247 E HA -0.169 4.191 4.350 0.017 0.000 0.193 5247 E C 2.097 178.680 176.600 -0.027 0.000 0.988 5247 E CA 1.679 58.066 56.400 -0.021 0.000 0.804 5247 E CB -0.468 29.220 29.700 -0.020 0.000 0.745 5247 E HN 0.493 nan 8.360 nan 0.000 0.458 5248 A N 0.975 123.775 122.820 -0.034 0.000 1.877 5248 A HA -0.081 4.249 4.320 0.017 0.000 0.216 5248 A C 2.497 180.060 177.584 -0.035 0.000 1.186 5248 A CA 2.280 54.294 52.037 -0.040 0.000 0.620 5248 A CB -1.199 17.775 19.000 -0.044 0.000 0.822 5248 A HN 0.412 nan 8.150 nan 0.000 0.443 5249 A N -0.196 122.607 122.820 -0.029 0.000 1.908 5249 A HA -0.230 4.100 4.320 0.017 0.000 0.218 5249 A C 2.272 179.841 177.584 -0.026 0.000 1.181 5249 A CA 1.935 53.955 52.037 -0.028 0.000 0.627 5249 A CB -0.601 18.385 19.000 -0.023 0.000 0.818 5249 A HN 0.587 nan 8.150 nan 0.000 0.445 5250 R N -0.208 120.279 120.500 -0.021 0.000 2.103 5250 R HA -0.169 4.181 4.340 0.017 0.000 0.242 5250 R C 2.145 178.433 176.300 -0.020 0.000 1.142 5250 R CA 1.861 57.951 56.100 -0.018 0.000 0.960 5250 R CB -0.276 30.015 30.300 -0.015 0.000 0.858 5250 R HN 0.540 nan 8.270 nan 0.000 0.439 5251 R N -0.093 120.392 120.500 -0.025 0.000 2.235 5251 R HA 0.012 4.362 4.340 0.017 0.000 0.213 5251 R C 1.630 177.913 176.300 -0.028 0.000 1.059 5251 R CA 0.676 56.760 56.100 -0.027 0.000 0.997 5251 R CB 0.074 30.352 30.300 -0.035 0.000 0.884 5251 R HN 0.284 nan 8.270 nan 0.000 0.462 5252 L N 0.281 121.487 121.223 -0.029 0.000 2.728 5252 L HA 0.243 4.593 4.340 0.017 0.000 0.238 5252 L C 0.205 177.060 176.870 -0.025 0.000 1.143 5252 L CA -0.116 54.707 54.840 -0.028 0.000 0.937 5252 L CB 0.302 42.341 42.059 -0.034 0.000 1.225 5252 L HN 0.024 nan 8.230 nan 0.000 0.507 5253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 5253 L HA 0.000 4.350 4.340 0.017 0.000 0.249 5253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 5253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502