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 2d2i_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYTLDQRI LDASHRDLRR DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N 3.205 117.753 114.554 -0.010 0.000 2.908 2 T HA 0.472 4.822 4.350 -0.000 0.000 0.301 2 T C 0.315 175.005 174.700 -0.017 0.000 1.019 2 T CA -0.074 62.022 62.100 -0.006 0.000 1.152 2 T CB 0.127 69.003 68.868 0.012 0.000 0.966 2 T HN 0.573 nan 8.240 nan 0.000 0.540 3 I N 2.513 123.063 120.570 -0.033 0.000 2.566 3 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 3 I C 0.050 176.127 176.117 -0.066 0.000 0.983 3 I CA -1.415 59.857 61.300 -0.047 0.000 1.235 3 I CB 1.306 39.270 38.000 -0.059 0.000 1.386 3 I HN 0.514 nan 8.210 nan 0.000 0.494 4 R N 4.026 124.486 120.500 -0.066 0.000 2.202 4 R HA 0.567 4.907 4.340 -0.000 0.000 0.334 4 R C -0.955 175.256 176.300 -0.148 0.000 1.036 4 R CA -0.565 55.483 56.100 -0.088 0.000 0.878 4 R CB 1.518 31.791 30.300 -0.044 0.000 1.067 4 R HN 0.513 nan 8.270 nan 0.000 0.457 5 V N 1.904 121.696 119.914 -0.203 0.000 2.630 5 V HA 0.744 4.864 4.120 -0.000 0.000 0.305 5 V C 0.007 175.927 176.094 -0.291 0.000 1.046 5 V CA -0.890 61.251 62.300 -0.266 0.000 0.934 5 V CB 1.772 33.420 31.823 -0.291 0.000 1.003 5 V HN 0.877 nan 8.190 nan 0.000 0.451 6 A N 4.456 127.049 122.820 -0.379 0.000 2.393 6 A HA 0.878 5.198 4.320 -0.000 0.000 0.306 6 A C -0.985 176.397 177.584 -0.336 0.000 1.050 6 A CA -0.556 51.240 52.037 -0.401 0.000 0.724 6 A CB 1.093 19.608 19.000 -0.809 0.000 1.248 6 A HN 0.741 nan 8.150 nan 0.000 0.424 7 I N 1.919 122.388 120.570 -0.169 0.000 2.336 7 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 7 I C -0.243 175.895 176.117 0.035 0.000 0.991 7 I CA -0.499 60.743 61.300 -0.097 0.000 1.227 7 I CB 1.753 39.776 38.000 0.037 0.000 1.366 7 I HN 0.677 nan 8.210 nan 0.000 0.466 8 N N 4.695 123.418 118.700 0.039 0.000 2.564 8 N HA 0.583 5.323 4.740 -0.000 0.000 0.248 8 N C -0.431 175.201 175.510 0.203 0.000 0.986 8 N CA -0.047 53.118 53.050 0.191 0.000 0.921 8 N CB 1.250 39.866 38.487 0.215 0.000 1.136 8 N HN 0.835 nan 8.380 nan 0.000 0.509 9 G N 2.861 111.806 108.800 0.242 0.000 2.721 9 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.462 9 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.462 9 G C -0.657 174.413 174.900 0.283 0.000 1.062 9 G CA -0.822 44.414 45.100 0.226 0.000 1.233 9 G HN 0.470 nan 8.290 nan 0.000 0.545 10 F N 3.285 123.299 119.950 0.107 0.000 2.913 10 F HA 0.486 5.013 4.527 0.000 0.000 0.306 10 F C 1.263 177.124 175.800 0.101 0.000 1.205 10 F CA -0.138 57.927 58.000 0.109 0.000 1.359 10 F CB -0.259 38.813 39.000 0.120 0.000 1.260 10 F HN 0.564 nan 8.300 nan 0.000 0.545 11 G N 0.906 109.740 108.800 0.057 0.000 2.582 11 G HA2 0.111 4.071 3.960 -0.000 0.000 0.232 11 G HA3 0.111 4.071 3.960 -0.000 0.000 0.232 11 G C 1.182 176.040 174.900 -0.070 0.000 1.458 11 G CA -0.365 44.732 45.100 -0.005 0.000 1.062 11 G HN 0.127 nan 8.290 nan 0.000 0.566 12 R N -0.690 119.803 120.500 -0.012 0.000 2.082 12 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 12 R C 2.461 178.777 176.300 0.027 0.000 1.136 12 R CA 0.984 57.086 56.100 0.003 0.000 0.935 12 R CB -1.063 29.262 30.300 0.041 0.000 0.842 12 R HN 0.413 nan 8.270 nan 0.000 0.430 13 I N 0.198 120.806 120.570 0.064 0.000 2.252 13 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 13 I C 2.459 178.650 176.117 0.123 0.000 1.102 13 I CA 1.476 62.849 61.300 0.122 0.000 1.385 13 I CB -1.879 36.209 38.000 0.145 0.000 1.064 13 I HN 0.236 nan 8.210 nan 0.000 0.414 14 G N 1.302 110.148 108.800 0.078 0.000 2.491 14 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 14 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 14 G C 1.894 176.865 174.900 0.118 0.000 1.180 14 G CA 0.572 45.754 45.100 0.137 0.000 0.774 14 G HN 0.341 nan 8.290 nan 0.000 0.562 15 R N 0.024 120.388 120.500 -0.227 0.000 2.062 15 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 15 R C 2.420 178.698 176.300 -0.036 0.000 1.128 15 R CA 0.870 56.770 56.100 -0.333 0.000 0.960 15 R CB -0.550 29.416 30.300 -0.557 0.000 0.855 15 R HN 0.304 nan 8.270 nan 0.000 0.432 16 N N 0.786 119.502 118.700 0.026 0.000 2.061 16 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 16 N C 1.716 177.243 175.510 0.028 0.000 1.030 16 N CA 1.480 54.584 53.050 0.090 0.000 0.856 16 N CB -0.250 38.322 38.487 0.141 0.000 1.023 16 N HN 0.095 nan 8.380 nan 0.000 0.424 17 F N 2.181 122.107 119.950 -0.041 0.000 2.069 17 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 17 F C 2.390 178.223 175.800 0.056 0.000 1.113 17 F CA 1.122 59.096 58.000 -0.044 0.000 1.214 17 F CB -0.600 38.390 39.000 -0.017 0.000 0.978 17 F HN -0.030 nan 8.300 nan 0.000 0.474 18 L N 0.385 121.772 121.223 0.274 0.000 1.990 18 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 18 L C 2.828 179.862 176.870 0.273 0.000 1.072 18 L CA 1.865 56.910 54.840 0.342 0.000 0.755 18 L CB -0.540 41.870 42.059 0.585 0.000 0.889 18 L HN 0.187 nan 8.230 nan 0.000 0.432 19 R N -1.078 119.460 120.500 0.063 0.000 2.091 19 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 19 R C 2.271 178.601 176.300 0.050 0.000 1.136 19 R CA 1.836 57.875 56.100 -0.102 0.000 0.959 19 R CB -0.778 29.375 30.300 -0.246 0.000 0.856 19 R HN 0.511 nan 8.270 nan 0.000 0.437 20 C N -0.727 118.463 119.300 -0.184 0.000 2.413 20 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 20 C C 2.354 177.254 174.990 -0.150 0.000 1.236 20 C CA 0.292 59.080 59.018 -0.383 0.000 1.735 20 C CB -1.134 26.185 27.740 -0.702 0.000 2.031 20 C HN 0.671 nan 8.230 nan 0.000 0.474 21 W N 0.646 121.689 121.300 -0.428 0.000 2.333 21 W HA -0.145 4.515 4.660 -0.000 0.000 0.316 21 W C 2.112 178.503 176.519 -0.214 0.000 1.215 21 W CA 1.351 58.441 57.345 -0.424 0.000 1.278 21 W CB -0.987 28.085 29.460 -0.646 0.000 1.154 21 W HN 0.335 nan 8.180 nan 0.000 0.486 22 F N 0.522 120.382 119.950 -0.150 0.000 2.202 22 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 22 F C 2.557 178.263 175.800 -0.157 0.000 1.082 22 F CA 1.764 59.612 58.000 -0.253 0.000 1.313 22 F CB -0.935 38.143 39.000 0.129 0.000 1.024 22 F HN 0.015 nan 8.300 nan 0.000 0.495 23 G N -0.615 108.267 108.800 0.138 0.000 2.650 23 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.214 23 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.214 23 G C 0.827 175.731 174.900 0.008 0.000 1.136 23 G CA -0.157 45.017 45.100 0.123 0.000 0.789 23 G HN -0.090 nan 8.290 nan 0.000 0.536 24 R N 0.547 120.982 120.500 -0.108 0.000 2.491 24 R HA 0.175 4.515 4.340 -0.000 0.000 0.283 24 R C 1.547 177.771 176.300 -0.127 0.000 1.072 24 R CA -0.214 55.815 56.100 -0.119 0.000 1.048 24 R CB 0.859 31.070 30.300 -0.150 0.000 0.983 24 R HN 0.341 nan 8.270 nan 0.000 0.450 25 Q N 1.525 121.282 119.800 -0.071 0.000 2.002 25 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 25 Q C 0.062 176.014 176.000 -0.079 0.000 0.988 25 Q CA 1.572 57.340 55.803 -0.058 0.000 0.843 25 Q CB -0.011 28.709 28.738 -0.031 0.000 0.908 25 Q HN 0.487 nan 8.270 nan 0.000 0.420 26 N N -1.122 117.536 118.700 -0.071 0.000 2.405 26 N HA 0.547 5.287 4.740 -0.000 0.000 0.285 26 N C -1.223 174.258 175.510 -0.048 0.000 1.262 26 N CA -0.260 52.752 53.050 -0.062 0.000 0.773 26 N CB 2.340 40.806 38.487 -0.035 0.000 1.490 26 N HN 0.140 nan 8.380 nan 0.000 0.486 27 T N -1.123 113.422 114.554 -0.015 0.000 2.802 27 T HA 0.296 4.646 4.350 -0.000 0.000 0.311 27 T C -1.511 173.235 174.700 0.075 0.000 1.405 27 T CA -0.416 61.726 62.100 0.071 0.000 1.016 27 T CB 1.136 70.137 68.868 0.221 0.000 1.352 27 T HN 0.339 nan 8.240 nan 0.000 0.498 28 D N 1.961 122.408 120.400 0.079 0.000 2.513 28 D HA 0.304 4.944 4.640 -0.000 0.000 0.222 28 D C 0.081 176.402 176.300 0.035 0.000 1.210 28 D CA 0.110 54.133 54.000 0.037 0.000 0.825 28 D CB 0.636 41.434 40.800 -0.002 0.000 1.037 28 D HN 0.380 nan 8.370 nan 0.000 0.506 29 L N 0.326 121.604 121.223 0.092 0.000 2.313 29 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 29 L C -0.088 176.807 176.870 0.041 0.000 1.010 29 L CA -0.763 54.061 54.840 -0.026 0.000 0.814 29 L CB 1.746 43.679 42.059 -0.209 0.000 1.304 29 L HN -0.299 nan 8.230 nan 0.000 0.441 30 E N 0.988 121.099 120.200 -0.148 0.000 2.528 30 E HA 0.272 4.622 4.350 -0.000 0.000 0.277 30 E C -1.441 174.981 176.600 -0.295 0.000 0.980 30 E CA -0.378 55.971 56.400 -0.084 0.000 0.796 30 E CB 1.489 31.196 29.700 0.013 0.000 1.427 30 E HN 0.231 nan 8.360 nan 0.000 0.394 31 V N 4.581 124.112 119.914 -0.638 0.000 2.485 31 V HA 0.094 4.214 4.120 -0.000 0.000 0.287 31 V C 1.245 177.241 176.094 -0.164 0.000 1.022 31 V CA 0.595 62.625 62.300 -0.449 0.000 1.067 31 V CB 0.838 32.341 31.823 -0.534 0.000 0.967 31 V HN 0.645 nan 8.190 nan 0.000 0.479 32 V N 1.473 121.308 119.914 -0.131 0.000 3.451 32 V HA 0.809 4.929 4.120 -0.000 0.000 0.288 32 V C 0.417 176.455 176.094 -0.094 0.000 1.502 32 V CA 0.543 62.789 62.300 -0.089 0.000 1.026 32 V CB 0.180 31.946 31.823 -0.095 0.000 0.840 32 V HN 0.929 nan 8.190 nan 0.000 0.437 33 A N 0.254 123.041 122.820 -0.054 0.000 2.594 33 A HA 0.906 5.226 4.320 -0.000 0.000 0.295 33 A C -1.370 176.242 177.584 0.047 0.000 1.071 33 A CA -0.579 51.487 52.037 0.048 0.000 0.685 33 A CB 1.887 21.066 19.000 0.299 0.000 1.285 33 A HN 0.337 nan 8.150 nan 0.000 0.405 34 I N 1.538 122.166 120.570 0.096 0.000 2.534 34 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 34 I C -0.798 175.405 176.117 0.144 0.000 1.094 34 I CA -0.568 60.744 61.300 0.020 0.000 1.055 34 I CB 2.279 40.103 38.000 -0.292 0.000 1.225 34 I HN 0.685 nan 8.210 nan 0.000 0.435 35 N N 6.176 125.021 118.700 0.242 0.000 2.419 35 N HA 0.300 5.040 4.740 -0.000 0.000 0.264 35 N C -1.069 174.564 175.510 0.205 0.000 1.031 35 N CA -0.116 53.094 53.050 0.265 0.000 0.951 35 N CB 0.890 39.596 38.487 0.364 0.000 1.101 35 N HN 0.699 nan 8.380 nan 0.000 0.488 36 N N 1.568 120.369 118.700 0.169 0.000 2.310 36 N HA 0.088 4.828 4.740 -0.000 0.000 0.292 36 N C 0.099 175.698 175.510 0.149 0.000 1.049 36 N CA -0.416 52.743 53.050 0.181 0.000 0.849 36 N CB 1.163 39.749 38.487 0.165 0.000 1.532 36 N HN 0.566 nan 8.380 nan 0.000 0.479 37 T N -0.666 113.977 114.554 0.148 0.000 3.139 37 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 37 T C 0.446 175.203 174.700 0.096 0.000 1.164 37 T CA 0.553 62.720 62.100 0.112 0.000 1.075 37 T CB -0.170 68.759 68.868 0.101 0.000 0.904 37 T HN 0.257 nan 8.240 nan 0.000 0.540 38 S N 0.989 116.752 115.700 0.106 0.000 2.811 38 S HA 0.525 4.995 4.470 -0.000 0.000 0.311 38 S C -0.801 173.846 174.600 0.079 0.000 1.152 38 S CA -0.977 57.275 58.200 0.086 0.000 0.864 38 S CB 1.602 64.857 63.200 0.091 0.000 1.226 38 S HN 0.681 nan 8.310 nan 0.000 0.541 39 D N 0.650 121.084 120.400 0.058 0.000 2.393 39 D HA 0.491 5.131 4.640 -0.000 0.000 0.246 39 D C 0.961 177.282 176.300 0.036 0.000 1.275 39 D CA -0.203 53.827 54.000 0.050 0.000 0.979 39 D CB 0.214 41.037 40.800 0.039 0.000 1.101 39 D HN 0.451 nan 8.370 nan 0.000 0.505 40 A N -0.774 122.067 122.820 0.035 0.000 2.016 40 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 40 A C 2.130 179.588 177.584 -0.210 0.000 1.162 40 A CA 0.947 52.993 52.037 0.015 0.000 0.662 40 A CB -0.646 18.434 19.000 0.133 0.000 0.812 40 A HN 0.560 nan 8.150 nan 0.000 0.450 41 R N -0.279 119.979 120.500 -0.403 0.000 2.070 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 41 R C 2.038 178.124 176.300 -0.357 0.000 1.137 41 R CA 2.165 57.722 56.100 -0.904 0.000 0.945 41 R CB -0.726 29.274 30.300 -0.501 0.000 0.845 41 R HN 0.456 nan 8.270 nan 0.000 0.430 42 T N 0.867 115.350 114.554 -0.118 0.000 2.759 42 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 42 T C 1.793 176.578 174.700 0.142 0.000 1.042 42 T CA 1.381 63.502 62.100 0.035 0.000 1.140 42 T CB -0.268 68.635 68.868 0.058 0.000 0.864 42 T HN 0.463 nan 8.240 nan 0.000 0.455 43 A N 1.390 124.295 122.820 0.142 0.000 1.898 43 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 43 A C 2.652 180.441 177.584 0.340 0.000 1.181 43 A CA 1.723 53.953 52.037 0.321 0.000 0.620 43 A CB -1.069 18.069 19.000 0.231 0.000 0.819 43 A HN 0.508 nan 8.150 nan 0.000 0.442 44 A N -1.114 121.809 122.820 0.172 0.000 1.930 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 44 A C 2.000 179.715 177.584 0.219 0.000 1.175 44 A CA 2.009 54.167 52.037 0.202 0.000 0.627 44 A CB -0.835 18.263 19.000 0.164 0.000 0.815 44 A HN 0.753 nan 8.150 nan 0.000 0.443 45 H N -0.016 119.118 119.070 0.107 0.000 2.321 45 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 45 H C 1.603 177.065 175.328 0.224 0.000 1.087 45 H CA 2.007 58.167 56.048 0.186 0.000 1.319 45 H CB -0.219 29.613 29.762 0.116 0.000 1.379 45 H HN 0.355 nan 8.280 nan 0.000 0.501 46 L N -0.262 121.050 121.223 0.148 0.000 2.395 46 L HA -0.041 4.299 4.340 -0.000 0.000 0.218 46 L C 2.042 178.917 176.870 0.009 0.000 1.130 46 L CA 0.189 55.059 54.840 0.050 0.000 0.826 46 L CB -0.112 42.001 42.059 0.089 0.000 0.941 46 L HN 0.305 nan 8.230 nan 0.000 0.451 47 L N -0.091 121.186 121.223 0.091 0.000 2.131 47 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 47 L C 2.302 179.225 176.870 0.088 0.000 1.087 47 L CA 1.704 56.609 54.840 0.108 0.000 0.767 47 L CB -0.271 41.984 42.059 0.327 0.000 0.917 47 L HN 0.224 nan 8.230 nan 0.000 0.441 48 E N -1.541 118.660 120.200 0.001 0.000 2.060 48 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 48 E C -0.276 176.042 176.600 -0.470 0.000 0.974 48 E CA 0.339 56.606 56.400 -0.222 0.000 0.808 48 E CB 0.003 29.443 29.700 -0.432 0.000 0.768 48 E HN 0.459 nan 8.360 nan 0.000 0.453 49 Y N 1.114 121.345 120.300 -0.115 0.000 2.385 49 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 49 Y C -0.465 175.375 175.900 -0.099 0.000 0.965 49 Y CA -0.842 57.178 58.100 -0.133 0.000 1.180 49 Y CB 1.169 39.473 38.460 -0.259 0.000 1.139 49 Y HN -0.111 nan 8.280 nan 0.000 0.502 50 D N 1.196 121.628 120.400 0.052 0.000 2.629 50 D HA 0.199 4.839 4.640 -0.000 0.000 0.250 50 D C 0.203 176.525 176.300 0.036 0.000 1.126 50 D CA -0.180 53.836 54.000 0.027 0.000 0.852 50 D CB 2.054 42.849 40.800 -0.008 0.000 1.335 50 D HN 0.486 nan 8.370 nan 0.000 0.518 51 S N 1.594 117.317 115.700 0.039 0.000 2.442 51 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 51 S C 1.684 176.294 174.600 0.017 0.000 1.007 51 S CA 0.512 58.733 58.200 0.036 0.000 0.965 51 S CB 0.445 63.673 63.200 0.047 0.000 0.773 51 S HN 0.453 nan 8.310 nan 0.000 0.504 52 V N 0.234 120.152 119.914 0.006 0.000 3.151 52 V HA 0.234 4.354 4.120 -0.000 0.000 0.241 52 V C 1.628 177.694 176.094 -0.046 0.000 1.173 52 V CA 0.518 62.809 62.300 -0.016 0.000 1.154 52 V CB -0.141 31.680 31.823 -0.004 0.000 0.898 52 V HN 0.345 nan 8.190 nan 0.000 0.473 53 L N 0.222 121.420 121.223 -0.043 0.000 2.446 53 L HA 0.439 4.779 4.340 -0.000 0.000 0.219 53 L C 1.312 178.135 176.870 -0.079 0.000 1.116 53 L CA 0.930 55.716 54.840 -0.091 0.000 0.844 53 L CB -0.468 41.546 42.059 -0.075 0.000 0.970 53 L HN 0.542 nan 8.230 nan 0.000 0.457 54 G N 0.634 109.412 108.800 -0.035 0.000 2.681 54 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 54 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 54 G C -0.302 174.594 174.900 -0.007 0.000 1.353 54 G CA -0.444 44.647 45.100 -0.015 0.000 0.872 54 G HN 0.242 nan 8.290 nan 0.000 0.557 55 R N -0.707 119.790 120.500 -0.006 0.000 2.491 55 R HA 0.400 4.740 4.340 -0.000 0.000 0.283 55 R C -0.173 176.131 176.300 0.008 0.000 1.072 55 R CA -0.577 55.485 56.100 -0.064 0.000 1.048 55 R CB 0.063 30.315 30.300 -0.080 0.000 0.983 55 R HN 0.545 nan 8.270 nan 0.000 0.450 56 F N 5.268 125.089 119.950 -0.215 0.000 2.438 56 F HA 0.086 4.613 4.527 -0.000 0.000 0.360 56 F C 0.161 175.864 175.800 -0.161 0.000 1.118 56 F CA -1.091 56.816 58.000 -0.155 0.000 1.164 56 F CB -0.051 38.867 39.000 -0.137 0.000 1.131 56 F HN 0.552 nan 8.300 nan 0.000 0.527 57 N N 5.230 123.852 118.700 -0.131 0.000 2.549 57 N HA 0.434 5.174 4.740 -0.000 0.000 0.267 57 N C -1.071 174.110 175.510 -0.549 0.000 1.182 57 N CA 0.103 52.986 53.050 -0.278 0.000 1.019 57 N CB -0.091 38.324 38.487 -0.120 0.000 1.380 57 N HN 0.702 nan 8.380 nan 0.000 0.505 58 A N 2.508 124.929 122.820 -0.666 0.000 2.601 58 A HA 0.228 4.548 4.320 -0.000 0.000 0.291 58 A C -1.573 175.751 177.584 -0.433 0.000 1.075 58 A CA -0.864 50.771 52.037 -0.671 0.000 0.671 58 A CB 1.023 19.292 19.000 -1.218 0.000 1.277 58 A HN 0.507 nan 8.150 nan 0.000 0.417 59 D N 1.754 121.969 120.400 -0.310 0.000 2.383 59 D HA 0.347 4.987 4.640 -0.000 0.000 0.245 59 D C -0.473 175.727 176.300 -0.167 0.000 1.263 59 D CA 0.840 54.729 54.000 -0.185 0.000 0.936 59 D CB 0.210 40.936 40.800 -0.122 0.000 1.053 59 D HN 0.395 nan 8.370 nan 0.000 0.507 60 I N 1.912 122.404 120.570 -0.130 0.000 2.339 60 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 60 I C 0.510 176.657 176.117 0.049 0.000 0.994 60 I CA -0.371 60.902 61.300 -0.045 0.000 1.191 60 I CB 1.154 39.134 38.000 -0.033 0.000 1.343 60 I HN 0.163 nan 8.210 nan 0.000 0.458 61 S N 5.793 121.543 115.700 0.084 0.000 2.627 61 S HA 0.795 5.265 4.470 -0.000 0.000 0.283 61 S C -1.033 173.689 174.600 0.203 0.000 1.127 61 S CA -0.743 57.523 58.200 0.111 0.000 0.863 61 S CB 2.196 65.412 63.200 0.027 0.000 1.121 61 S HN 0.596 nan 8.310 nan 0.000 0.479 62 Y N -0.506 119.826 120.300 0.054 0.000 2.571 62 Y HA 0.830 5.380 4.550 -0.000 0.000 0.341 62 Y C -1.223 174.706 175.900 0.048 0.000 1.076 62 Y CA -0.846 57.289 58.100 0.059 0.000 1.029 62 Y CB 1.066 39.575 38.460 0.082 0.000 1.308 62 Y HN 0.891 nan 8.280 nan 0.000 0.461 63 D N 0.390 120.863 120.400 0.123 0.000 2.585 63 D HA 0.207 4.847 4.640 -0.000 0.000 0.254 63 D C 0.576 176.992 176.300 0.193 0.000 1.067 63 D CA -0.536 53.479 54.000 0.026 0.000 1.090 63 D CB 1.920 42.733 40.800 0.021 0.000 1.408 63 D HN 0.776 nan 8.370 nan 0.000 0.554 64 E N -0.831 119.445 120.200 0.127 0.000 2.160 64 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 64 E C -0.041 176.644 176.600 0.141 0.000 0.991 64 E CA 1.524 58.015 56.400 0.152 0.000 0.810 64 E CB -0.107 29.651 29.700 0.098 0.000 0.742 64 E HN 0.511 nan 8.360 nan 0.000 0.466 65 N N -0.759 118.012 118.700 0.118 0.000 2.475 65 N HA 0.077 4.817 4.740 -0.000 0.000 0.272 65 N C -1.121 174.442 175.510 0.088 0.000 1.482 65 N CA -0.042 53.073 53.050 0.108 0.000 0.863 65 N CB 1.085 39.636 38.487 0.106 0.000 1.400 65 N HN 0.045 nan 8.380 nan 0.000 0.489 66 S N -0.678 115.081 115.700 0.098 0.000 2.643 66 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 66 S C -1.543 173.127 174.600 0.117 0.000 1.166 66 S CA -0.843 57.399 58.200 0.071 0.000 0.815 66 S CB 1.406 64.629 63.200 0.039 0.000 1.139 66 S HN 0.097 nan 8.310 nan 0.000 0.472 67 I N 0.780 121.408 120.570 0.097 0.000 2.644 67 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 67 I C -1.236 174.953 176.117 0.121 0.000 1.180 67 I CA -0.296 61.086 61.300 0.136 0.000 1.040 67 I CB 2.770 40.834 38.000 0.106 0.000 1.255 67 I HN 0.793 nan 8.210 nan 0.000 0.422 68 T N 5.205 119.832 114.554 0.122 0.000 2.824 68 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 68 T C -0.714 174.030 174.700 0.074 0.000 0.993 68 T CA -0.517 61.645 62.100 0.102 0.000 0.967 68 T CB 1.996 70.904 68.868 0.066 0.000 0.960 68 T HN 0.171 nan 8.240 nan 0.000 0.441 69 V N 4.252 124.213 119.914 0.078 0.000 2.357 69 V HA 0.401 4.521 4.120 -0.000 0.000 0.281 69 V C 0.214 176.247 176.094 -0.102 0.000 1.015 69 V CA -0.982 61.249 62.300 -0.114 0.000 0.827 69 V CB 0.529 32.142 31.823 -0.350 0.000 1.018 69 V HN 1.115 nan 8.190 nan 0.000 0.432 70 N N 3.953 122.586 118.700 -0.112 0.000 2.756 70 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 70 N C 1.154 176.693 175.510 0.048 0.000 1.062 70 N CA 0.470 53.491 53.050 -0.047 0.000 0.696 70 N CB -0.843 37.614 38.487 -0.050 0.000 0.946 70 N HN 1.325 nan 8.380 nan 0.000 0.548 71 G N -0.420 108.406 108.800 0.042 0.000 2.304 71 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.252 71 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.252 71 G C 0.034 174.991 174.900 0.096 0.000 1.014 71 G CA 0.783 45.916 45.100 0.056 0.000 0.619 71 G HN 0.433 nan 8.290 nan 0.000 0.525 72 K N 2.091 122.594 120.400 0.172 0.000 2.284 72 K HA 0.458 4.778 4.320 -0.000 0.000 0.287 72 K C -0.238 176.480 176.600 0.198 0.000 1.081 72 K CA -0.005 56.411 56.287 0.215 0.000 0.910 72 K CB 0.953 33.668 32.500 0.358 0.000 1.088 72 K HN 0.167 nan 8.250 nan 0.000 0.478 73 T N 3.945 118.569 114.554 0.117 0.000 2.845 73 T HA 0.382 4.732 4.350 -0.000 0.000 0.288 73 T C 0.065 174.801 174.700 0.060 0.000 0.980 73 T CA -0.418 61.732 62.100 0.082 0.000 1.071 73 T CB 0.598 69.486 68.868 0.034 0.000 0.941 73 T HN 0.363 nan 8.240 nan 0.000 0.487 74 M N 2.975 122.608 119.600 0.055 0.000 2.142 74 M HA 0.348 4.828 4.480 -0.000 0.000 0.299 74 M C -0.198 176.080 176.300 -0.036 0.000 0.960 74 M CA -0.788 54.517 55.300 0.007 0.000 0.920 74 M CB 1.882 34.515 32.600 0.054 0.000 1.541 74 M HN 0.336 nan 8.290 nan 0.000 0.429 75 K N 2.924 123.250 120.400 -0.123 0.000 2.489 75 K HA 0.280 4.600 4.320 -0.000 0.000 0.278 75 K C -0.569 176.034 176.600 0.006 0.000 1.000 75 K CA 0.167 56.374 56.287 -0.133 0.000 1.012 75 K CB 0.849 33.072 32.500 -0.462 0.000 0.903 75 K HN 0.516 nan 8.250 nan 0.000 0.485 76 I N 3.245 123.854 120.570 0.065 0.000 2.377 76 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 76 I C -0.223 176.003 176.117 0.183 0.000 0.987 76 I CA -0.583 60.776 61.300 0.098 0.000 1.185 76 I CB 1.523 39.562 38.000 0.065 0.000 1.341 76 I HN 0.337 nan 8.210 nan 0.000 0.455 77 V N 7.140 127.182 119.914 0.213 0.000 2.962 77 V HA 0.623 4.743 4.120 -0.000 0.000 0.313 77 V C -1.013 175.163 176.094 0.136 0.000 1.099 77 V CA -0.453 61.968 62.300 0.201 0.000 0.971 77 V CB 2.219 34.192 31.823 0.250 0.000 1.028 77 V HN 0.959 nan 8.190 nan 0.000 0.430 78 C N 2.522 121.875 119.300 0.088 0.000 2.534 78 C HA 0.799 5.259 4.460 -0.000 0.000 0.309 78 C C -1.013 174.001 174.990 0.041 0.000 1.072 78 C CA -0.747 58.318 59.018 0.078 0.000 1.441 78 C CB -0.395 27.390 27.740 0.076 0.000 1.906 78 C HN 0.822 nan 8.230 nan 0.000 0.429 79 D N 1.846 122.266 120.400 0.033 0.000 2.788 79 D HA 0.335 4.975 4.640 -0.000 0.000 0.247 79 D C 0.812 177.133 176.300 0.034 0.000 1.236 79 D CA -0.356 53.640 54.000 -0.007 0.000 0.898 79 D CB 1.686 42.427 40.800 -0.099 0.000 1.401 79 D HN 0.480 nan 8.370 nan 0.000 0.549 80 R N 1.598 122.125 120.500 0.046 0.000 2.235 80 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 80 R C 0.394 176.765 176.300 0.119 0.000 1.059 80 R CA 0.403 56.562 56.100 0.100 0.000 0.997 80 R CB -0.143 30.202 30.300 0.076 0.000 0.884 80 R HN 0.411 nan 8.270 nan 0.000 0.462 81 N N 0.869 119.572 118.700 0.005 0.000 2.501 81 N HA 0.133 4.873 4.740 -0.000 0.000 0.245 81 N C -2.112 173.260 175.510 -0.229 0.000 0.974 81 N CA -1.821 51.184 53.050 -0.075 0.000 0.941 81 N CB 1.751 40.191 38.487 -0.079 0.000 1.122 81 N HN -0.241 nan 8.380 nan 0.000 0.507 82 P HA -0.166 nan 4.420 nan 0.000 0.217 82 P C 1.265 178.267 177.300 -0.497 0.000 1.148 82 P CA 0.558 63.294 63.100 -0.606 0.000 0.828 82 P CB 0.290 31.280 31.700 -1.182 0.000 0.783 83 L N -0.662 120.337 121.223 -0.374 0.000 2.187 83 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 83 L C 1.487 178.186 176.870 -0.286 0.000 1.100 83 L CA 1.838 56.511 54.840 -0.279 0.000 0.765 83 L CB -2.016 39.927 42.059 -0.194 0.000 0.904 83 L HN 0.133 nan 8.230 nan 0.000 0.437 84 N N -1.211 117.309 118.700 -0.300 0.000 2.412 84 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 84 N C 0.323 175.570 175.510 -0.438 0.000 1.101 84 N CA -0.272 52.599 53.050 -0.298 0.000 0.881 84 N CB 0.236 38.592 38.487 -0.218 0.000 0.969 84 N HN 0.225 nan 8.380 nan 0.000 0.459 85 L N 2.303 123.145 121.223 -0.635 0.000 2.426 85 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 85 L C -1.513 174.712 176.870 -1.075 0.000 1.169 85 L CA -1.343 52.857 54.840 -1.067 0.000 0.836 85 L CB 0.353 41.382 42.059 -1.716 0.000 1.112 85 L HN -0.080 nan 8.230 nan 0.000 0.465 86 P HA -0.041 nan 4.420 nan 0.000 0.246 86 P C 0.607 177.634 177.300 -0.456 0.000 1.686 86 P CA 0.170 62.727 63.100 -0.904 0.000 0.867 86 P CB -0.184 30.648 31.700 -1.448 0.000 1.733 87 W N 0.754 121.921 121.300 -0.222 0.000 2.355 87 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 87 W C 2.427 178.933 176.519 -0.021 0.000 1.206 87 W CA 0.147 57.465 57.345 -0.046 0.000 1.284 87 W CB -0.579 28.886 29.460 0.007 0.000 1.145 87 W HN 0.028 nan 8.180 nan 0.000 0.502 88 K N 1.441 121.945 120.400 0.174 0.000 2.009 88 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 88 K C 1.533 178.187 176.600 0.091 0.000 1.049 88 K CA 2.135 58.483 56.287 0.101 0.000 0.929 88 K CB -0.587 31.931 32.500 0.031 0.000 0.714 88 K HN -0.081 nan 8.250 nan 0.000 0.440 89 E N -0.647 119.555 120.200 0.005 0.000 2.097 89 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 89 E C 1.429 178.184 176.600 0.258 0.000 1.000 89 E CA 1.397 57.813 56.400 0.026 0.000 0.804 89 E CB -0.375 29.223 29.700 -0.170 0.000 0.740 89 E HN 0.442 nan 8.360 nan 0.000 0.454 90 W N 0.945 122.334 121.300 0.147 0.000 3.405 90 W HA 0.198 4.858 4.660 -0.000 0.000 0.300 90 W C -0.019 176.561 176.519 0.102 0.000 1.286 90 W CA 0.016 57.445 57.345 0.140 0.000 1.762 90 W CB -0.665 28.921 29.460 0.210 0.000 1.087 90 W HN 0.098 nan 8.180 nan 0.000 0.703 91 D N 0.758 121.331 120.400 0.288 0.000 2.697 91 D HA -0.201 4.439 4.640 -0.000 0.000 0.238 91 D C -0.342 176.036 176.300 0.131 0.000 1.152 91 D CA 0.466 54.568 54.000 0.170 0.000 0.666 91 D CB -0.961 39.916 40.800 0.129 0.000 1.037 91 D HN -0.116 nan 8.370 nan 0.000 0.423 92 I N 1.620 122.271 120.570 0.136 0.000 2.337 92 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 92 I C 1.594 177.680 176.117 -0.052 0.000 1.046 92 I CA -0.198 61.093 61.300 -0.015 0.000 1.324 92 I CB 1.156 39.035 38.000 -0.201 0.000 1.409 92 I HN 0.094 nan 8.210 nan 0.000 0.494 93 D N 4.665 125.024 120.400 -0.068 0.000 2.144 93 D HA -0.003 4.637 4.640 -0.000 0.000 0.207 93 D C 0.476 176.727 176.300 -0.081 0.000 0.970 93 D CA 1.259 55.233 54.000 -0.043 0.000 0.853 93 D CB 0.545 41.326 40.800 -0.031 0.000 1.007 93 D HN 0.252 nan 8.370 nan 0.000 0.469 94 L N 0.682 121.815 121.223 -0.150 0.000 2.362 94 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 94 L C -1.160 175.520 176.870 -0.316 0.000 1.002 94 L CA -0.914 53.815 54.840 -0.184 0.000 0.818 94 L CB 2.273 44.245 42.059 -0.146 0.000 1.298 94 L HN -0.185 nan 8.230 nan 0.000 0.420 95 V N 5.450 125.155 119.914 -0.348 0.000 2.487 95 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 95 V C -0.752 175.111 176.094 -0.385 0.000 1.028 95 V CA -0.505 61.511 62.300 -0.474 0.000 0.860 95 V CB 1.664 33.077 31.823 -0.683 0.000 0.991 95 V HN 0.686 nan 8.190 nan 0.000 0.427 96 I N 5.421 125.748 120.570 -0.404 0.000 2.363 96 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 96 I C 0.297 176.249 176.117 -0.274 0.000 1.075 96 I CA 0.278 61.334 61.300 -0.407 0.000 1.333 96 I CB 0.946 38.528 38.000 -0.697 0.000 1.415 96 I HN 0.829 nan 8.210 nan 0.000 0.502 97 E N 5.224 125.317 120.200 -0.178 0.000 2.014 97 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 97 E C -0.257 176.354 176.600 0.017 0.000 0.997 97 E CA -0.219 56.153 56.400 -0.048 0.000 0.804 97 E CB 0.374 30.090 29.700 0.027 0.000 1.090 97 E HN 0.443 nan 8.360 nan 0.000 0.401 98 S N 1.737 117.460 115.700 0.038 0.000 2.499 98 S HA 0.095 4.565 4.470 -0.000 0.000 0.238 98 S C 0.759 175.412 174.600 0.089 0.000 1.205 98 S CA -0.028 58.206 58.200 0.055 0.000 1.203 98 S CB -0.047 63.172 63.200 0.032 0.000 0.954 98 S HN 0.438 nan 8.310 nan 0.000 0.484 99 T N -3.183 111.437 114.554 0.110 0.000 3.014 99 T HA 0.461 4.811 4.350 -0.000 0.000 0.250 99 T C 1.747 176.452 174.700 0.008 0.000 1.060 99 T CA 0.729 62.881 62.100 0.088 0.000 1.040 99 T CB -0.288 68.662 68.868 0.136 0.000 0.971 99 T HN 1.328 nan 8.240 nan 0.000 0.497 100 G N 0.515 109.317 108.800 0.004 0.000 2.184 100 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 100 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 100 G C 0.844 175.679 174.900 -0.109 0.000 0.975 100 G CA 0.590 45.670 45.100 -0.033 0.000 0.642 100 G HN 0.993 nan 8.290 nan 0.000 0.536 101 V N -0.898 118.876 119.914 -0.233 0.000 3.379 101 V HA 0.581 4.701 4.120 -0.000 0.000 0.249 101 V C 0.718 176.457 176.094 -0.591 0.000 1.184 101 V CA 0.811 62.823 62.300 -0.480 0.000 1.106 101 V CB 0.013 31.399 31.823 -0.727 0.000 0.826 101 V HN 0.331 nan 8.190 nan 0.000 0.465 102 F N 1.331 121.323 119.950 0.070 0.000 2.387 102 F HA 0.377 4.904 4.527 -0.000 0.000 0.332 102 F C 0.961 176.805 175.800 0.075 0.000 1.174 102 F CA -0.110 57.939 58.000 0.080 0.000 1.257 102 F CB 1.102 40.180 39.000 0.130 0.000 1.569 102 F HN 0.080 nan 8.300 nan 0.000 0.554 103 V N -2.061 117.938 119.914 0.142 0.000 3.542 103 V HA 0.175 4.295 4.120 -0.000 0.000 0.296 103 V C 0.680 176.831 176.094 0.095 0.000 1.364 103 V CA 0.085 62.446 62.300 0.102 0.000 1.118 103 V CB -0.770 31.081 31.823 0.047 0.000 0.972 103 V HN 0.443 nan 8.190 nan 0.000 0.430 104 T N -2.976 111.649 114.554 0.117 0.000 2.929 104 T HA 0.782 5.132 4.350 -0.000 0.000 0.284 104 T C 1.329 176.098 174.700 0.115 0.000 1.014 104 T CA 0.115 62.273 62.100 0.097 0.000 1.051 104 T CB 1.932 70.854 68.868 0.089 0.000 1.028 104 T HN 0.419 nan 8.240 nan 0.000 0.485 105 A N 0.632 123.512 122.820 0.101 0.000 1.908 105 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 105 A C 2.245 179.887 177.584 0.098 0.000 1.181 105 A CA 1.811 53.913 52.037 0.109 0.000 0.627 105 A CB -1.028 18.040 19.000 0.112 0.000 0.818 105 A HN 1.014 nan 8.150 nan 0.000 0.445 106 E N -0.688 119.562 120.200 0.083 0.000 2.031 106 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 106 E C 2.194 178.837 176.600 0.073 0.000 0.994 106 E CA 1.155 57.594 56.400 0.066 0.000 0.800 106 E CB -0.417 29.316 29.700 0.055 0.000 0.752 106 E HN 0.531 nan 8.360 nan 0.000 0.447 107 G N 0.824 109.696 108.800 0.120 0.000 2.459 107 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 107 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 107 G C 1.676 176.646 174.900 0.116 0.000 1.183 107 G CA 1.257 46.466 45.100 0.181 0.000 0.776 107 G HN 0.419 nan 8.290 nan 0.000 0.552 108 A N 0.573 123.507 122.820 0.189 0.000 1.978 108 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 108 A C 2.602 180.274 177.584 0.147 0.000 1.170 108 A CA 2.144 54.308 52.037 0.212 0.000 0.636 108 A CB -0.516 18.601 19.000 0.195 0.000 0.810 108 A HN 0.304 nan 8.150 nan 0.000 0.448 109 S N -0.417 115.333 115.700 0.085 0.000 2.507 109 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 109 S C 1.651 176.255 174.600 0.005 0.000 0.988 109 S CA 1.203 59.439 58.200 0.060 0.000 0.944 109 S CB -0.180 63.048 63.200 0.047 0.000 0.762 109 S HN 0.653 nan 8.310 nan 0.000 0.526 110 K N 0.375 120.717 120.400 -0.097 0.000 2.280 110 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 110 K C 1.659 178.138 176.600 -0.203 0.000 1.047 110 K CA 0.901 57.060 56.287 -0.212 0.000 0.942 110 K CB -0.131 32.127 32.500 -0.403 0.000 0.739 110 K HN 0.464 nan 8.250 nan 0.000 0.457 111 H N 0.270 119.332 119.070 -0.015 0.000 2.403 111 H HA 0.033 4.589 4.556 -0.000 0.000 0.298 111 H C 2.101 177.540 175.328 0.185 0.000 1.059 111 H CA 1.042 57.189 56.048 0.165 0.000 1.363 111 H CB 0.128 29.995 29.762 0.174 0.000 1.410 111 H HN 0.151 nan 8.280 nan 0.000 0.528 112 I N 0.683 121.372 120.570 0.198 0.000 2.233 112 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 112 I C 2.670 178.841 176.117 0.089 0.000 1.093 112 I CA 1.004 62.383 61.300 0.132 0.000 1.380 112 I CB -0.281 37.770 38.000 0.085 0.000 1.067 112 I HN 0.175 nan 8.210 nan 0.000 0.413 113 Q N 1.290 121.116 119.800 0.043 0.000 2.297 113 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 113 Q C 1.966 177.960 176.000 -0.012 0.000 0.981 113 Q CA 1.570 57.373 55.803 0.001 0.000 0.876 113 Q CB 0.016 28.733 28.738 -0.034 0.000 0.921 113 Q HN 0.551 nan 8.270 nan 0.000 0.446 114 A N -0.994 121.833 122.820 0.012 0.000 2.178 114 A HA 0.352 4.672 4.320 -0.000 0.000 0.211 114 A C 1.451 179.069 177.584 0.057 0.000 1.157 114 A CA 0.776 52.789 52.037 -0.039 0.000 0.780 114 A CB 0.180 19.083 19.000 -0.162 0.000 0.828 114 A HN 0.577 nan 8.150 nan 0.000 0.476 115 G N -2.487 106.398 108.800 0.142 0.000 2.318 115 G HA2 0.255 4.215 3.960 -0.000 0.000 0.172 115 G HA3 0.255 4.215 3.960 -0.000 0.000 0.172 115 G C 0.360 175.376 174.900 0.193 0.000 1.002 115 G CA 0.023 45.217 45.100 0.156 0.000 0.697 115 G HN 1.274 nan 8.290 nan 0.000 0.483 116 A N 0.176 123.136 122.820 0.233 0.000 2.304 116 A HA 0.778 5.098 4.320 -0.000 0.000 0.271 116 A C 1.101 178.730 177.584 0.075 0.000 1.091 116 A CA 0.696 52.797 52.037 0.108 0.000 0.812 116 A CB 0.608 19.624 19.000 0.027 0.000 1.056 116 A HN 0.258 nan 8.150 nan 0.000 0.489 117 K N -0.301 120.124 120.400 0.040 0.000 2.308 117 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 117 K C 0.321 176.948 176.600 0.046 0.000 1.049 117 K CA 0.864 57.181 56.287 0.050 0.000 0.991 117 K CB 0.262 32.802 32.500 0.066 0.000 0.836 117 K HN 0.593 nan 8.250 nan 0.000 0.500 118 K N 0.549 120.965 120.400 0.027 0.000 2.546 118 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 118 K C -2.068 174.521 176.600 -0.019 0.000 0.937 118 K CA -0.694 55.613 56.287 0.033 0.000 0.833 118 K CB 2.622 35.167 32.500 0.076 0.000 1.378 118 K HN -0.126 nan 8.250 nan 0.000 0.432 119 V N 4.343 124.258 119.914 0.002 0.000 2.577 119 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 119 V C -1.868 174.209 176.094 -0.028 0.000 1.042 119 V CA -0.858 61.410 62.300 -0.054 0.000 0.872 119 V CB 1.566 33.371 31.823 -0.030 0.000 0.998 119 V HN 0.676 nan 8.190 nan 0.000 0.423 120 L N 7.906 129.077 121.223 -0.087 0.000 2.264 120 L HA 0.619 4.959 4.340 -0.000 0.000 0.287 120 L C -0.321 176.512 176.870 -0.062 0.000 1.039 120 L CA -0.127 54.671 54.840 -0.070 0.000 0.829 120 L CB 0.633 42.617 42.059 -0.125 0.000 1.211 120 L HN 0.673 nan 8.230 nan 0.000 0.427 121 I N 4.427 124.997 120.570 0.001 0.000 2.416 121 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 121 I C 0.878 177.028 176.117 0.055 0.000 1.051 121 I CA -0.096 61.225 61.300 0.035 0.000 1.375 121 I CB 1.093 39.132 38.000 0.064 0.000 1.407 121 I HN 0.721 nan 8.210 nan 0.000 0.516 122 T N 3.075 117.673 114.554 0.074 0.000 3.467 122 T HA 0.637 4.987 4.350 -0.000 0.000 0.232 122 T C 0.001 174.835 174.700 0.222 0.000 0.876 122 T CA -0.423 61.793 62.100 0.194 0.000 0.939 122 T CB -0.308 68.673 68.868 0.189 0.000 1.165 122 T HN 0.724 nan 8.240 nan 0.000 0.615 123 A N 1.170 124.084 122.820 0.156 0.000 2.566 123 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 123 A C -3.249 174.376 177.584 0.068 0.000 1.071 123 A CA -1.727 50.355 52.037 0.075 0.000 0.658 123 A CB 0.407 19.422 19.000 0.024 0.000 1.285 123 A HN 0.239 nan 8.150 nan 0.000 0.427 124 P HA 0.337 nan 4.420 nan 0.000 0.268 124 P C 0.314 177.624 177.300 0.017 0.000 1.204 124 P CA 0.510 63.622 63.100 0.020 0.000 0.768 124 P CB 0.653 32.355 31.700 0.003 0.000 0.842 125 G N 2.502 111.306 108.800 0.007 0.000 2.361 125 G HA2 0.225 4.185 3.960 -0.000 0.000 0.260 125 G HA3 0.225 4.185 3.960 -0.000 0.000 0.260 125 G C -0.291 174.618 174.900 0.016 0.000 1.261 125 G CA -0.074 45.035 45.100 0.015 0.000 0.897 125 G HN 0.233 nan 8.290 nan 0.000 0.499 126 K N 1.832 122.249 120.400 0.028 0.000 2.276 126 K HA 0.587 4.907 4.320 -0.000 0.000 0.285 126 K C 0.526 177.144 176.600 0.031 0.000 1.062 126 K CA 0.864 57.165 56.287 0.024 0.000 0.918 126 K CB 0.358 32.872 32.500 0.023 0.000 1.055 126 K HN 1.546 nan 8.250 nan 0.000 0.477 127 A N 2.548 125.383 122.820 0.025 0.000 6.482 127 A HA -0.124 4.196 4.320 -0.000 0.000 0.246 127 A C -0.475 177.132 177.584 0.039 0.000 2.334 127 A CA 0.073 52.128 52.037 0.030 0.000 0.670 127 A CB -1.015 18.007 19.000 0.036 0.000 1.088 127 A HN 0.673 nan 8.150 nan 0.000 0.363 128 E N -0.445 119.783 120.200 0.047 0.000 2.292 128 E HA 0.493 4.843 4.350 -0.000 0.000 0.258 128 E C 1.226 177.885 176.600 0.098 0.000 1.115 128 E CA 0.617 57.056 56.400 0.064 0.000 0.929 128 E CB 0.929 30.660 29.700 0.052 0.000 1.161 128 E HN 2.440 nan 8.360 nan 0.000 0.453 129 G N -0.385 108.512 108.800 0.162 0.000 2.175 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 129 G C -0.073 175.032 174.900 0.341 0.000 0.982 129 G CA 0.228 45.459 45.100 0.219 0.000 0.641 129 G HN 0.280 nan 8.290 nan 0.000 0.527 130 V N 1.061 121.106 119.914 0.219 0.000 2.417 130 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 130 V C 1.011 176.833 176.094 -0.453 0.000 1.024 130 V CA -0.212 62.106 62.300 0.030 0.000 0.861 130 V CB 1.624 33.444 31.823 -0.006 0.000 0.985 130 V HN 0.764 nan 8.190 nan 0.000 0.436 131 G N 2.757 110.866 108.800 -1.152 0.000 2.358 131 G HA2 0.454 4.414 3.960 -0.000 0.000 0.273 131 G HA3 0.454 4.414 3.960 -0.000 0.000 0.273 131 G C -0.049 174.334 174.900 -0.860 0.000 1.215 131 G CA -0.045 43.894 45.100 -1.934 0.000 0.910 131 G HN 0.620 nan 8.290 nan 0.000 0.467 132 T N 2.249 116.256 114.554 -0.913 0.000 2.771 132 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 132 T C -1.134 173.121 174.700 -0.741 0.000 0.982 132 T CA 0.066 61.837 62.100 -0.549 0.000 0.978 132 T CB 0.711 69.394 68.868 -0.308 0.000 0.930 132 T HN 0.417 nan 8.240 nan 0.000 0.447 133 Y N 0.687 120.947 120.300 -0.067 0.000 2.433 133 Y HA 0.547 5.097 4.550 -0.000 0.000 0.337 133 Y C -0.515 175.362 175.900 -0.039 0.000 1.026 133 Y CA -1.278 56.804 58.100 -0.030 0.000 1.037 133 Y CB 1.527 39.988 38.460 0.001 0.000 1.245 133 Y HN 0.292 nan 8.280 nan 0.000 0.443 134 V N 5.169 125.149 119.914 0.111 0.000 2.350 134 V HA 0.297 4.417 4.120 -0.000 0.000 0.285 134 V C -0.021 176.099 176.094 0.043 0.000 1.014 134 V CA -0.859 61.470 62.300 0.049 0.000 0.831 134 V CB 0.911 32.749 31.823 0.024 0.000 1.000 134 V HN 0.580 nan 8.190 nan 0.000 0.433 135 I N 4.441 125.017 120.570 0.010 0.000 2.826 135 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 135 I C 1.546 177.667 176.117 0.007 0.000 1.213 135 I CA 1.677 62.974 61.300 -0.004 0.000 1.436 135 I CB -0.348 37.628 38.000 -0.039 0.000 1.348 135 I HN 0.968 nan 8.210 nan 0.000 0.570 136 G N 4.348 113.157 108.800 0.014 0.000 2.217 136 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 136 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 136 G C 0.654 175.570 174.900 0.026 0.000 0.990 136 G CA 0.321 45.431 45.100 0.018 0.000 0.627 136 G HN 0.451 nan 8.290 nan 0.000 0.522 137 V N 0.907 120.842 119.914 0.034 0.000 2.840 137 V HA 0.218 4.338 4.120 -0.000 0.000 0.234 137 V C 1.586 177.712 176.094 0.054 0.000 1.159 137 V CA 1.777 64.100 62.300 0.037 0.000 1.194 137 V CB 0.227 32.067 31.823 0.027 0.000 0.971 137 V HN 0.684 nan 8.190 nan 0.000 0.494 138 N N -0.146 118.602 118.700 0.080 0.000 2.307 138 N HA -0.028 4.712 4.740 -0.000 0.000 0.248 138 N C 0.623 176.251 175.510 0.197 0.000 1.322 138 N CA 0.546 53.665 53.050 0.116 0.000 0.861 138 N CB -0.155 38.388 38.487 0.094 0.000 1.303 138 N HN 0.491 nan 8.380 nan 0.000 0.498 139 D N 0.772 121.261 120.400 0.149 0.000 2.263 139 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 139 D C 1.392 177.773 176.300 0.135 0.000 0.971 139 D CA 1.130 55.211 54.000 0.135 0.000 0.867 139 D CB -0.470 40.350 40.800 0.033 0.000 0.929 139 D HN 0.334 nan 8.370 nan 0.000 0.492 140 S N 0.145 115.914 115.700 0.114 0.000 2.474 140 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 140 S C 1.452 176.129 174.600 0.128 0.000 0.997 140 S CA 0.432 58.692 58.200 0.099 0.000 0.949 140 S CB -0.416 62.827 63.200 0.070 0.000 0.766 140 S HN 0.338 nan 8.310 nan 0.000 0.517 141 E N -0.086 120.224 120.200 0.182 0.000 2.463 141 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 141 E C -0.577 176.185 176.600 0.271 0.000 1.041 141 E CA -0.423 56.096 56.400 0.198 0.000 0.879 141 E CB 0.067 29.884 29.700 0.195 0.000 0.997 141 E HN 0.703 nan 8.360 nan 0.000 0.478 142 Y N 1.955 122.322 120.300 0.111 0.000 2.402 142 Y HA 0.158 4.708 4.550 -0.000 0.000 0.333 142 Y C -0.293 175.618 175.900 0.018 0.000 1.076 142 Y CA -0.153 57.920 58.100 -0.045 0.000 1.299 142 Y CB 0.376 38.619 38.460 -0.362 0.000 1.197 142 Y HN -0.231 nan 8.280 nan 0.000 0.517 143 R N 5.329 125.417 120.500 -0.686 0.000 2.532 143 R HA 0.123 4.463 4.340 -0.000 0.000 0.297 143 R C 0.997 176.927 176.300 -0.616 0.000 0.984 143 R CA -0.695 55.140 56.100 -0.441 0.000 0.884 143 R CB 0.934 31.146 30.300 -0.146 0.000 1.182 143 R HN 0.939 nan 8.270 nan 0.000 0.442 144 H N 2.566 121.364 119.070 -0.453 0.000 2.267 144 H HA -0.230 4.326 4.556 -0.000 0.000 0.291 144 H C 0.461 175.710 175.328 -0.133 0.000 1.094 144 H CA 2.559 58.478 56.048 -0.215 0.000 1.227 144 H CB 0.663 30.410 29.762 -0.025 0.000 1.351 144 H HN 0.571 nan 8.280 nan 0.000 0.483 145 E N 0.596 120.697 120.200 -0.166 0.000 2.409 145 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 145 E C 1.559 178.063 176.600 -0.161 0.000 1.024 145 E CA 0.781 57.061 56.400 -0.201 0.000 0.861 145 E CB -0.082 29.550 29.700 -0.113 0.000 0.788 145 E HN 0.541 nan 8.360 nan 0.000 0.521 146 D N 0.056 120.383 120.400 -0.122 0.000 2.078 146 D HA -0.082 4.558 4.640 -0.000 0.000 0.193 146 D C 0.037 176.192 176.300 -0.242 0.000 0.990 146 D CA 1.173 55.100 54.000 -0.122 0.000 0.827 146 D CB 0.038 40.905 40.800 0.111 0.000 0.975 146 D HN 0.149 nan 8.370 nan 0.000 0.451 147 F N -1.793 118.140 119.950 -0.027 0.000 2.577 147 F HA 0.536 5.063 4.527 0.000 0.000 0.318 147 F C 0.856 176.656 175.800 -0.000 0.000 1.065 147 F CA -0.982 57.029 58.000 0.017 0.000 0.929 147 F CB 1.916 40.976 39.000 0.100 0.000 1.237 147 F HN -0.215 nan 8.300 nan 0.000 0.468 148 A N 0.586 123.528 122.820 0.205 0.000 2.115 148 A HA 0.436 4.756 4.320 -0.000 0.000 0.211 148 A C -0.058 177.617 177.584 0.151 0.000 1.169 148 A CA 0.382 52.488 52.037 0.115 0.000 0.787 148 A CB 0.123 19.162 19.000 0.065 0.000 0.858 148 A HN 0.383 nan 8.150 nan 0.000 0.474 149 V N 2.536 122.577 119.914 0.212 0.000 2.407 149 V HA 0.440 4.559 4.120 -0.000 0.000 0.291 149 V C -0.392 175.790 176.094 0.146 0.000 1.018 149 V CA -0.489 61.909 62.300 0.163 0.000 0.842 149 V CB 0.990 32.905 31.823 0.153 0.000 0.996 149 V HN 0.456 nan 8.190 nan 0.000 0.426 150 I N 1.893 122.525 120.570 0.104 0.000 2.910 150 I HA 0.946 5.116 4.170 -0.000 0.000 0.310 150 I C -0.171 175.971 176.117 0.042 0.000 1.043 150 I CA -0.510 60.835 61.300 0.076 0.000 1.053 150 I CB 2.336 40.465 38.000 0.215 0.000 1.242 150 I HN 0.527 nan 8.210 nan 0.000 0.452 151 S N 1.347 117.065 115.700 0.030 0.000 2.599 151 S HA 0.429 4.899 4.470 -0.000 0.000 0.287 151 S C -0.411 174.225 174.600 0.060 0.000 1.105 151 S CA -0.739 57.479 58.200 0.029 0.000 0.899 151 S CB 1.854 65.048 63.200 -0.010 0.000 1.100 151 S HN 0.857 nan 8.310 nan 0.000 0.482 152 N N 1.036 119.780 118.700 0.072 0.000 2.187 152 N HA 0.509 5.249 4.740 -0.000 0.000 0.212 152 N C 0.057 175.642 175.510 0.125 0.000 1.152 152 N CA 0.474 53.556 53.050 0.054 0.000 0.872 152 N CB 0.581 39.029 38.487 -0.066 0.000 1.025 152 N HN 1.010 nan 8.380 nan 0.000 0.514 153 A N -0.005 122.890 122.820 0.125 0.000 6.702 153 A HA -0.183 4.137 4.320 -0.000 0.000 0.279 153 A C 0.332 178.046 177.584 0.217 0.000 2.141 153 A CA 0.304 52.410 52.037 0.114 0.000 0.658 153 A CB -1.687 17.356 19.000 0.071 0.000 1.332 153 A HN 0.435 nan 8.150 nan 0.000 0.388 154 S N -0.964 114.801 115.700 0.108 0.000 2.645 154 S HA 0.434 4.904 4.470 -0.000 0.000 0.266 154 S C 1.642 176.294 174.600 0.086 0.000 1.258 154 S CA 0.107 58.319 58.200 0.021 0.000 0.990 154 S CB 0.626 63.809 63.200 -0.029 0.000 0.967 154 S HN 2.325 nan 8.310 nan 0.000 0.556 155 C N -0.198 119.055 119.300 -0.079 0.000 2.425 155 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 155 C C 2.578 177.632 174.990 0.107 0.000 1.280 155 C CA 0.970 60.082 59.018 0.156 0.000 1.744 155 C CB -2.342 25.512 27.740 0.190 0.000 1.989 155 C HN 0.911 nan 8.230 nan 0.000 0.491 156 T N 1.395 116.001 114.554 0.086 0.000 2.737 156 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 156 T C 1.884 176.491 174.700 -0.154 0.000 1.038 156 T CA 2.339 64.384 62.100 -0.092 0.000 1.144 156 T CB -0.708 68.193 68.868 0.055 0.000 0.866 156 T HN 0.672 nan 8.240 nan 0.000 0.434 157 T N 2.145 116.671 114.554 -0.047 0.000 2.788 157 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 157 T C 1.912 176.588 174.700 -0.041 0.000 1.044 157 T CA 1.287 63.365 62.100 -0.036 0.000 1.139 157 T CB -0.458 68.411 68.868 0.001 0.000 0.867 157 T HN 0.394 nan 8.240 nan 0.000 0.454 158 N N -0.160 118.537 118.700 -0.005 0.000 2.396 158 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 158 N C 1.911 177.373 175.510 -0.079 0.000 1.028 158 N CA 0.578 53.628 53.050 -0.001 0.000 0.893 158 N CB -0.212 38.326 38.487 0.085 0.000 0.967 158 N HN 0.423 nan 8.380 nan 0.000 0.440 159 C N -0.596 118.568 119.300 -0.228 0.000 2.522 159 C HA 0.206 4.666 4.460 -0.000 0.000 0.280 159 C C 2.364 177.240 174.990 -0.190 0.000 1.303 159 C CA -0.038 58.791 59.018 -0.314 0.000 1.709 159 C CB -1.058 26.176 27.740 -0.843 0.000 2.071 159 C HN 0.412 nan 8.230 nan 0.000 0.492 160 L N 2.418 123.530 121.223 -0.186 0.000 2.017 160 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 160 L C 2.705 179.541 176.870 -0.057 0.000 1.073 160 L CA 2.652 57.428 54.840 -0.106 0.000 0.745 160 L CB -1.247 40.755 42.059 -0.095 0.000 0.894 160 L HN 0.409 nan 8.230 nan 0.000 0.432 161 A N -0.008 122.783 122.820 -0.048 0.000 1.865 161 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 161 A C 0.168 177.747 177.584 -0.007 0.000 1.191 161 A CA 2.131 54.153 52.037 -0.024 0.000 0.623 161 A CB -2.133 16.855 19.000 -0.019 0.000 0.826 161 A HN 0.439 nan 8.150 nan 0.000 0.444 162 P HA -0.118 nan 4.420 nan 0.000 0.215 162 P C 1.603 178.915 177.300 0.022 0.000 1.153 162 P CA 1.487 64.593 63.100 0.010 0.000 0.853 162 P CB -0.123 31.582 31.700 0.009 0.000 0.788 163 V N -0.076 119.847 119.914 0.015 0.000 2.358 163 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 163 V C 2.448 178.572 176.094 0.049 0.000 1.047 163 V CA 2.173 64.493 62.300 0.033 0.000 1.035 163 V CB -1.730 30.103 31.823 0.017 0.000 0.658 163 V HN 0.098 nan 8.190 nan 0.000 0.452 164 A N 0.014 122.854 122.820 0.033 0.000 1.898 164 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 164 A C 2.327 179.960 177.584 0.082 0.000 1.181 164 A CA 2.131 54.197 52.037 0.048 0.000 0.620 164 A CB -0.472 18.533 19.000 0.008 0.000 0.819 164 A HN 0.539 nan 8.150 nan 0.000 0.442 165 K N -0.217 120.219 120.400 0.060 0.000 2.032 165 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 165 K C 1.739 178.388 176.600 0.082 0.000 1.048 165 K CA 1.831 58.165 56.287 0.078 0.000 0.927 165 K CB -0.298 32.230 32.500 0.048 0.000 0.712 165 K HN 0.208 nan 8.250 nan 0.000 0.441 166 V N 1.213 121.163 119.914 0.060 0.000 2.427 166 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 166 V C 2.245 178.369 176.094 0.051 0.000 1.051 166 V CA 1.194 63.516 62.300 0.037 0.000 1.048 166 V CB -0.351 31.497 31.823 0.042 0.000 0.666 166 V HN 0.260 nan 8.190 nan 0.000 0.456 167 L N -0.490 120.811 121.223 0.129 0.000 2.072 167 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 167 L C 2.450 179.445 176.870 0.209 0.000 1.079 167 L CA 2.045 57.028 54.840 0.239 0.000 0.752 167 L CB -1.113 41.085 42.059 0.231 0.000 0.906 167 L HN 0.455 nan 8.230 nan 0.000 0.436 168 H N -0.444 118.666 119.070 0.067 0.000 2.353 168 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 168 H C 1.762 177.082 175.328 -0.014 0.000 1.090 168 H CA 1.864 57.936 56.048 0.040 0.000 1.327 168 H CB 0.010 29.787 29.762 0.024 0.000 1.383 168 H HN 0.268 nan 8.280 nan 0.000 0.508 169 D N -0.382 119.963 120.400 -0.093 0.000 2.144 169 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 169 D C 1.599 177.735 176.300 -0.273 0.000 0.984 169 D CA 1.022 54.912 54.000 -0.182 0.000 0.834 169 D CB -0.115 40.630 40.800 -0.091 0.000 0.955 169 D HN 0.507 nan 8.370 nan 0.000 0.465 170 N N -1.009 117.469 118.700 -0.371 0.000 2.402 170 N HA 0.012 4.752 4.740 -0.000 0.000 0.174 170 N C 0.743 175.725 175.510 -0.880 0.000 1.027 170 N CA 0.509 53.130 53.050 -0.715 0.000 0.891 170 N CB 0.356 38.193 38.487 -1.083 0.000 1.016 170 N HN 0.209 nan 8.380 nan 0.000 0.439 171 F N -0.301 119.617 119.950 -0.054 0.000 2.817 171 F HA 0.364 4.891 4.527 -0.000 0.000 0.333 171 F C 0.910 176.680 175.800 -0.050 0.000 1.085 171 F CA -0.288 57.689 58.000 -0.039 0.000 1.170 171 F CB 0.250 39.245 39.000 -0.009 0.000 1.066 171 F HN -0.177 nan 8.300 nan 0.000 0.564 172 G N 2.952 111.762 108.800 0.016 0.000 3.379 172 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.653 172 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.653 172 G C -0.564 174.465 174.900 0.215 0.000 0.872 172 G CA -0.865 44.222 45.100 -0.022 0.000 0.754 172 G HN 0.066 nan 8.290 nan 0.000 0.467 173 I N 4.068 124.909 120.570 0.451 0.000 2.416 173 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 173 I C 1.742 177.956 176.117 0.161 0.000 1.051 173 I CA -0.555 60.893 61.300 0.248 0.000 1.375 173 I CB 0.812 38.909 38.000 0.162 0.000 1.407 173 I HN 0.505 nan 8.210 nan 0.000 0.516 174 I N 5.454 126.082 120.570 0.097 0.000 2.385 174 I HA -0.052 4.118 4.170 -0.000 0.000 0.244 174 I C 0.797 176.936 176.117 0.037 0.000 1.089 174 I CA 0.889 62.228 61.300 0.064 0.000 1.410 174 I CB 0.103 38.131 38.000 0.047 0.000 1.117 174 I HN 0.628 nan 8.210 nan 0.000 0.429 175 K N 0.148 120.565 120.400 0.028 0.000 2.607 175 K HA 0.712 5.032 4.320 -0.000 0.000 0.287 175 K C -0.917 175.689 176.600 0.010 0.000 0.996 175 K CA -0.979 55.315 56.287 0.011 0.000 0.876 175 K CB 2.068 34.572 32.500 0.007 0.000 1.496 175 K HN 0.032 nan 8.250 nan 0.000 0.415 176 G N -0.140 108.661 108.800 0.000 0.000 2.547 176 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 176 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 176 G C -1.782 173.114 174.900 -0.008 0.000 1.471 176 G CA -0.406 44.693 45.100 -0.002 0.000 0.798 176 G HN 0.570 nan 8.290 nan 0.000 0.504 177 T N -0.996 113.552 114.554 -0.010 0.000 2.883 177 T HA 0.777 5.127 4.350 -0.000 0.000 0.296 177 T C -0.754 173.937 174.700 -0.015 0.000 1.117 177 T CA -0.299 61.794 62.100 -0.012 0.000 1.006 177 T CB 1.534 70.395 68.868 -0.011 0.000 1.191 177 T HN 1.503 nan 8.240 nan 0.000 0.508 178 M N 0.606 120.197 119.600 -0.015 0.000 2.603 178 M HA 0.755 5.235 4.480 -0.000 0.000 0.275 178 M C -1.531 174.762 176.300 -0.011 0.000 1.226 178 M CA -0.345 54.945 55.300 -0.017 0.000 0.870 178 M CB 1.787 34.375 32.600 -0.020 0.000 1.716 178 M HN 0.363 nan 8.290 nan 0.000 0.482 179 T N 0.860 115.407 114.554 -0.011 0.000 2.886 179 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 179 T C -1.286 173.423 174.700 0.014 0.000 1.012 179 T CA -0.624 61.475 62.100 -0.001 0.000 0.982 179 T CB 1.797 70.660 68.868 -0.008 0.000 1.018 179 T HN 0.846 nan 8.240 nan 0.000 0.451 180 T N 2.108 116.690 114.554 0.047 0.000 2.772 180 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 180 T C -0.318 174.443 174.700 0.102 0.000 0.994 180 T CA -0.383 61.782 62.100 0.107 0.000 0.951 180 T CB 0.381 69.368 68.868 0.199 0.000 0.933 180 T HN 0.496 nan 8.240 nan 0.000 0.447 181 T N 6.332 120.922 114.554 0.060 0.000 2.794 181 T HA 0.249 4.599 4.350 -0.000 0.000 0.304 181 T C -0.488 174.244 174.700 0.053 0.000 0.973 181 T CA -0.317 61.806 62.100 0.039 0.000 0.972 181 T CB -0.267 68.590 68.868 -0.019 0.000 0.952 181 T HN 0.558 nan 8.240 nan 0.000 0.509 182 H N 1.953 121.013 119.070 -0.017 0.000 2.469 182 H HA 0.401 4.957 4.556 -0.000 0.000 0.342 182 H C 0.046 175.335 175.328 -0.066 0.000 1.115 182 H CA -0.462 55.560 56.048 -0.042 0.000 1.204 182 H CB 1.570 31.332 29.762 0.000 0.000 1.492 182 H HN 0.470 nan 8.280 nan 0.000 0.499 183 S N 3.105 118.670 115.700 -0.224 0.000 2.576 183 S HA 0.029 4.499 4.470 -0.000 0.000 0.272 183 S C -0.357 174.251 174.600 0.014 0.000 1.352 183 S CA -0.368 57.692 58.200 -0.233 0.000 1.021 183 S CB 0.042 63.031 63.200 -0.352 0.000 0.887 183 S HN 0.444 nan 8.310 nan 0.000 0.542 184 Y N 0.172 120.526 120.300 0.090 0.000 2.281 184 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 184 Y C 0.738 176.691 175.900 0.090 0.000 1.304 184 Y CA -1.018 57.135 58.100 0.088 0.000 1.465 184 Y CB -0.410 38.077 38.460 0.044 0.000 1.350 184 Y HN 0.617 nan 8.280 nan 0.000 0.575 185 T N -2.349 112.400 114.554 0.325 0.000 2.864 185 T HA 0.391 4.741 4.350 -0.000 0.000 0.299 185 T C 0.111 174.899 174.700 0.146 0.000 1.166 185 T CA -1.049 61.177 62.100 0.211 0.000 1.007 185 T CB 0.909 69.859 68.868 0.136 0.000 1.219 185 T HN 0.733 nan 8.240 nan 0.000 0.506 186 L N 0.617 121.903 121.223 0.106 0.000 2.651 186 L HA 0.017 4.357 4.340 -0.000 0.000 0.236 186 L C 1.886 178.795 176.870 0.065 0.000 1.173 186 L CA 1.153 56.035 54.840 0.069 0.000 0.843 186 L CB -0.483 41.610 42.059 0.056 0.000 0.964 186 L HN 0.791 nan 8.230 nan 0.000 0.454 187 D N -1.113 119.335 120.400 0.079 0.000 2.348 187 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 187 D C 0.971 177.367 176.300 0.160 0.000 0.998 187 D CA 0.329 54.396 54.000 0.113 0.000 0.873 187 D CB 0.396 41.260 40.800 0.107 0.000 0.925 187 D HN 0.307 nan 8.370 nan 0.000 0.524 188 Q N -0.028 119.822 119.800 0.084 0.000 2.212 188 Q HA 0.383 4.723 4.340 -0.000 0.000 0.238 188 Q C -0.275 175.740 176.000 0.025 0.000 0.955 188 Q CA -0.808 55.012 55.803 0.029 0.000 0.906 188 Q CB 1.135 29.880 28.738 0.011 0.000 1.215 188 Q HN -0.034 nan 8.270 nan 0.000 0.478 189 R N 1.415 121.914 120.500 -0.002 0.000 2.368 189 R HA 0.212 4.552 4.340 -0.000 0.000 0.302 189 R C 0.849 177.109 176.300 -0.066 0.000 1.002 189 R CA -0.153 55.942 56.100 -0.009 0.000 0.929 189 R CB 0.600 30.907 30.300 0.012 0.000 1.073 189 R HN 0.786 nan 8.270 nan 0.000 0.464 190 I N 1.669 122.195 120.570 -0.072 0.000 2.394 190 I HA -0.062 4.107 4.170 -0.000 0.000 0.251 190 I C -0.089 175.981 176.117 -0.079 0.000 1.136 190 I CA 1.300 62.535 61.300 -0.109 0.000 1.425 190 I CB 0.420 38.367 38.000 -0.089 0.000 1.079 190 I HN 0.310 nan 8.210 nan 0.000 0.425 191 L N 0.037 121.232 121.223 -0.047 0.000 2.415 191 L HA 0.321 4.661 4.340 -0.000 0.000 0.256 191 L C -1.039 175.820 176.870 -0.020 0.000 1.010 191 L CA -1.211 53.610 54.840 -0.033 0.000 0.826 191 L CB 1.561 43.606 42.059 -0.024 0.000 1.405 191 L HN -0.174 nan 8.230 nan 0.000 0.410 192 D N 2.452 122.843 120.400 -0.015 0.000 2.660 192 D HA 0.285 4.925 4.640 -0.000 0.000 0.253 192 D C -0.156 176.145 176.300 0.002 0.000 1.256 192 D CA 0.843 54.839 54.000 -0.007 0.000 0.914 192 D CB 0.466 41.262 40.800 -0.006 0.000 1.137 192 D HN 0.622 nan 8.370 nan 0.000 0.542 193 A N 1.893 124.720 122.820 0.013 0.000 2.572 193 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 193 A C -0.006 177.606 177.584 0.046 0.000 1.072 193 A CA -0.810 51.241 52.037 0.022 0.000 0.691 193 A CB 1.250 20.262 19.000 0.020 0.000 1.291 193 A HN 0.429 nan 8.150 nan 0.000 0.404 194 S N 1.627 117.351 115.700 0.040 0.000 2.558 194 S HA 0.401 4.871 4.470 -0.000 0.000 0.291 194 S C -0.058 174.602 174.600 0.099 0.000 1.306 194 S CA 0.471 58.703 58.200 0.054 0.000 1.056 194 S CB 0.092 63.307 63.200 0.024 0.000 0.836 194 S HN 1.283 nan 8.310 nan 0.000 0.504 195 H N 2.162 121.226 119.070 -0.011 0.000 3.079 195 H HA 0.265 4.821 4.556 0.000 0.000 0.356 195 H C 0.942 176.264 175.328 -0.011 0.000 1.221 195 H CA -0.748 55.293 56.048 -0.012 0.000 1.185 195 H CB 1.361 31.116 29.762 -0.012 0.000 1.882 195 H HN 0.758 nan 8.280 nan 0.000 0.543 196 R N 1.307 121.843 120.500 0.059 0.000 2.103 196 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 196 R C 0.052 176.477 176.300 0.209 0.000 1.142 196 R CA 1.208 57.370 56.100 0.104 0.000 0.960 196 R CB -0.736 29.567 30.300 0.005 0.000 0.858 196 R HN 0.391 nan 8.270 nan 0.000 0.439 197 D N 1.042 121.695 120.400 0.421 0.000 2.396 197 D HA 0.088 4.728 4.640 -0.000 0.000 0.225 197 D C 0.727 177.031 176.300 0.007 0.000 1.121 197 D CA -0.473 53.596 54.000 0.115 0.000 0.853 197 D CB 0.965 41.764 40.800 -0.001 0.000 1.043 197 D HN -0.136 nan 8.370 nan 0.000 0.500 198 L N 3.964 125.197 121.223 0.017 0.000 2.556 198 L HA -0.096 4.244 4.340 -0.000 0.000 0.230 198 L C 2.209 179.054 176.870 -0.041 0.000 1.163 198 L CA 1.173 56.012 54.840 -0.002 0.000 0.819 198 L CB -0.411 41.652 42.059 0.005 0.000 0.939 198 L HN 0.413 nan 8.230 nan 0.000 0.452 199 R N -1.244 119.209 120.500 -0.078 0.000 2.123 199 R HA 0.127 4.467 4.340 -0.000 0.000 0.209 199 R C 1.920 178.136 176.300 -0.141 0.000 1.078 199 R CA 0.229 56.279 56.100 -0.084 0.000 1.028 199 R CB -0.113 30.147 30.300 -0.066 0.000 0.939 199 R HN 0.289 nan 8.270 nan 0.000 0.463 200 R N 0.914 121.248 120.500 -0.277 0.000 2.339 200 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 200 R C 1.791 177.876 176.300 -0.358 0.000 1.018 200 R CA 0.634 56.495 56.100 -0.399 0.000 1.036 200 R CB 0.007 29.861 30.300 -0.743 0.000 0.899 200 R HN 0.145 nan 8.270 nan 0.000 0.473 201 A N 1.129 123.814 122.820 -0.224 0.000 2.067 201 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 201 A C 0.692 178.256 177.584 -0.033 0.000 1.156 201 A CA 0.491 52.501 52.037 -0.044 0.000 0.683 201 A CB 0.117 19.129 19.000 0.020 0.000 0.808 201 A HN 0.014 nan 8.150 nan 0.000 0.455 202 R N 0.112 120.579 120.500 -0.054 0.000 2.410 202 R HA 0.468 4.808 4.340 -0.000 0.000 0.288 202 R C 0.246 176.523 176.300 -0.039 0.000 1.051 202 R CA 0.132 56.211 56.100 -0.035 0.000 1.021 202 R CB -0.057 30.225 30.300 -0.030 0.000 1.032 202 R HN 0.237 nan 8.270 nan 0.000 0.481 203 A N 2.276 125.076 122.820 -0.033 0.000 2.567 203 A HA 0.037 4.357 4.320 -0.000 0.000 0.263 203 A C 1.461 179.014 177.584 -0.051 0.000 1.030 203 A CA 0.895 52.905 52.037 -0.046 0.000 0.833 203 A CB -0.244 18.736 19.000 -0.034 0.000 0.924 203 A HN 0.875 nan 8.150 nan 0.000 0.518 204 A N 3.382 126.145 122.820 -0.094 0.000 1.898 204 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 204 A C 2.173 179.733 177.584 -0.040 0.000 1.181 204 A CA 1.842 53.825 52.037 -0.090 0.000 0.620 204 A CB -0.501 18.371 19.000 -0.213 0.000 0.819 204 A HN 1.850 nan 8.150 nan 0.000 0.442 205 A N -0.475 122.267 122.820 -0.130 0.000 2.238 205 A HA 0.359 4.679 4.320 -0.000 0.000 0.208 205 A C 1.217 178.834 177.584 0.056 0.000 1.177 205 A CA 1.103 53.149 52.037 0.016 0.000 0.804 205 A CB -0.532 18.435 19.000 -0.056 0.000 0.823 205 A HN 1.226 nan 8.150 nan 0.000 0.482 206 V N -3.941 115.989 119.914 0.027 0.000 3.070 206 V HA 0.450 4.570 4.120 -0.000 0.000 0.355 206 V C -0.792 175.318 176.094 0.026 0.000 1.400 206 V CA -0.749 61.567 62.300 0.027 0.000 1.170 206 V CB -0.745 31.084 31.823 0.009 0.000 1.169 206 V HN 0.280 nan 8.190 nan 0.000 0.554 207 N N 0.478 119.202 118.700 0.040 0.000 2.591 207 N HA 0.612 5.352 4.740 -0.000 0.000 0.263 207 N C -1.531 174.007 175.510 0.048 0.000 1.308 207 N CA -0.414 52.656 53.050 0.033 0.000 0.837 207 N CB 2.856 41.352 38.487 0.016 0.000 1.548 207 N HN 0.204 nan 8.380 nan 0.000 0.493 208 I N 1.480 122.070 120.570 0.034 0.000 2.330 208 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 208 I C 0.044 176.175 176.117 0.023 0.000 1.001 208 I CA -0.917 60.405 61.300 0.036 0.000 1.193 208 I CB 1.452 39.468 38.000 0.027 0.000 1.345 208 I HN 0.181 nan 8.210 nan 0.000 0.461 209 V N 6.202 126.131 119.914 0.025 0.000 2.409 209 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 209 V C -2.774 173.319 176.094 -0.002 0.000 1.020 209 V CA -2.370 59.932 62.300 0.004 0.000 0.848 209 V CB 1.532 33.348 31.823 -0.011 0.000 0.990 209 V HN 0.419 nan 8.190 nan 0.000 0.430 210 P HA 0.435 nan 4.420 nan 0.000 0.276 210 P C -0.522 176.764 177.300 -0.024 0.000 1.235 210 P CA 0.361 63.454 63.100 -0.010 0.000 0.772 210 P CB 1.048 32.742 31.700 -0.009 0.000 0.871 211 T N 1.096 115.634 114.554 -0.025 0.000 2.956 211 T HA 0.459 4.809 4.350 -0.000 0.000 0.312 211 T C -0.459 174.223 174.700 -0.030 0.000 1.151 211 T CA -0.490 61.587 62.100 -0.037 0.000 1.024 211 T CB 0.605 69.440 68.868 -0.056 0.000 1.140 211 T HN 0.399 nan 8.240 nan 0.000 0.473 212 T N 1.328 115.866 114.554 -0.026 0.000 2.855 212 T HA 0.515 4.865 4.350 -0.000 0.000 0.314 212 T C 0.258 174.941 174.700 -0.029 0.000 1.077 212 T CA -0.362 61.725 62.100 -0.021 0.000 1.095 212 T CB 1.025 69.885 68.868 -0.014 0.000 0.987 212 T HN 0.723 nan 8.240 nan 0.000 0.546 213 T N -0.615 113.924 114.554 -0.025 0.000 2.923 213 T HA 0.602 4.952 4.350 -0.000 0.000 0.311 213 T C 0.782 175.468 174.700 -0.022 0.000 1.183 213 T CA -0.152 61.930 62.100 -0.030 0.000 1.020 213 T CB 1.276 70.127 68.868 -0.028 0.000 1.165 213 T HN 0.903 nan 8.240 nan 0.000 0.482 214 G N 1.124 109.910 108.800 -0.023 0.000 3.159 214 G HA2 0.433 4.393 3.960 -0.000 0.000 0.232 214 G HA3 0.433 4.393 3.960 -0.000 0.000 0.232 214 G C 1.535 176.423 174.900 -0.020 0.000 1.116 214 G CA 0.661 45.750 45.100 -0.019 0.000 0.767 214 G HN 0.995 nan 8.290 nan 0.000 0.547 215 A N 1.417 124.225 122.820 -0.021 0.000 1.927 215 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 215 A C 2.736 180.304 177.584 -0.026 0.000 1.185 215 A CA 2.505 54.529 52.037 -0.022 0.000 0.639 215 A CB -0.663 18.325 19.000 -0.020 0.000 0.820 215 A HN 0.769 nan 8.150 nan 0.000 0.451 216 A N -0.389 122.417 122.820 -0.024 0.000 1.858 216 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 216 A C 2.127 179.694 177.584 -0.028 0.000 1.190 216 A CA 1.804 53.825 52.037 -0.026 0.000 0.617 216 A CB -0.447 18.540 19.000 -0.021 0.000 0.827 216 A HN 0.558 nan 8.150 nan 0.000 0.443 217 K N -0.265 120.121 120.400 -0.025 0.000 2.148 217 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 217 K C 2.162 178.745 176.600 -0.029 0.000 1.050 217 K CA 0.922 57.193 56.287 -0.025 0.000 0.942 217 K CB -0.294 32.194 32.500 -0.020 0.000 0.724 217 K HN 0.423 nan 8.250 nan 0.000 0.446 218 A N 1.238 124.042 122.820 -0.027 0.000 2.070 218 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 218 A C 2.284 179.846 177.584 -0.037 0.000 1.159 218 A CA 1.114 53.132 52.037 -0.030 0.000 0.656 218 A CB -0.595 18.390 19.000 -0.025 0.000 0.800 218 A HN 0.062 nan 8.150 nan 0.000 0.453 219 V N -0.125 119.767 119.914 -0.037 0.000 2.392 219 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 219 V C 3.025 179.090 176.094 -0.048 0.000 1.059 219 V CA 1.886 64.161 62.300 -0.042 0.000 1.051 219 V CB -1.237 30.559 31.823 -0.045 0.000 0.658 219 V HN 0.631 nan 8.190 nan 0.000 0.455 220 A N -0.130 122.661 122.820 -0.049 0.000 1.986 220 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 220 A C 2.151 179.706 177.584 -0.048 0.000 1.171 220 A CA 1.812 53.818 52.037 -0.051 0.000 0.640 220 A CB -0.596 18.378 19.000 -0.044 0.000 0.811 220 A HN 0.558 nan 8.150 nan 0.000 0.451 221 L N -0.475 120.717 121.223 -0.051 0.000 2.265 221 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 221 L C 2.059 178.882 176.870 -0.079 0.000 1.117 221 L CA 1.381 56.181 54.840 -0.067 0.000 0.782 221 L CB -0.347 41.661 42.059 -0.084 0.000 0.914 221 L HN 0.509 nan 8.230 nan 0.000 0.441 222 V N -5.037 114.841 119.914 -0.060 0.000 3.548 222 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 222 V C 0.858 176.939 176.094 -0.021 0.000 1.446 222 V CA -0.140 62.134 62.300 -0.044 0.000 1.023 222 V CB 0.540 32.344 31.823 -0.031 0.000 0.820 222 V HN 0.165 nan 8.190 nan 0.000 0.438 223 I N 1.434 121.985 120.570 -0.033 0.000 2.796 223 I HA 0.358 4.528 4.170 -0.000 0.000 0.279 223 I C -2.051 174.033 176.117 -0.055 0.000 1.289 223 I CA -1.554 59.725 61.300 -0.036 0.000 1.021 223 I CB 2.052 40.020 38.000 -0.054 0.000 1.414 223 I HN 0.001 nan 8.210 nan 0.000 0.562 224 P HA -0.210 nan 4.420 nan 0.000 0.217 224 P C 1.171 178.446 177.300 -0.043 0.000 1.148 224 P CA 1.507 64.588 63.100 -0.031 0.000 0.834 224 P CB 0.271 31.965 31.700 -0.010 0.000 0.783 225 E N -0.713 119.456 120.200 -0.052 0.000 2.153 225 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 225 E C 1.523 178.032 176.600 -0.152 0.000 0.988 225 E CA 0.751 57.111 56.400 -0.068 0.000 0.811 225 E CB -0.500 29.187 29.700 -0.022 0.000 0.746 225 E HN 0.313 nan 8.360 nan 0.000 0.466 226 L N 1.030 122.130 121.223 -0.205 0.000 2.627 226 L HA 0.041 4.381 4.340 -0.000 0.000 0.233 226 L C 1.060 177.869 176.870 -0.102 0.000 1.144 226 L CA -0.014 54.708 54.840 -0.198 0.000 0.892 226 L CB -0.241 41.693 42.059 -0.208 0.000 1.039 226 L HN -0.030 nan 8.230 nan 0.000 0.442 227 K N 0.934 121.290 120.400 -0.073 0.000 2.489 227 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 227 K C 1.242 177.820 176.600 -0.036 0.000 1.000 227 K CA 0.924 57.184 56.287 -0.046 0.000 1.012 227 K CB 0.396 32.876 32.500 -0.032 0.000 0.903 227 K HN 0.233 nan 8.250 nan 0.000 0.485 228 G N 3.520 112.303 108.800 -0.029 0.000 2.189 228 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 228 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 228 G C 0.594 175.481 174.900 -0.021 0.000 0.975 228 G CA 0.857 45.945 45.100 -0.021 0.000 0.644 228 G HN 0.746 nan 8.290 nan 0.000 0.537 229 K N -0.685 119.697 120.400 -0.031 0.000 2.358 229 K HA 0.475 4.795 4.320 -0.000 0.000 0.197 229 K C 0.477 177.062 176.600 -0.025 0.000 1.025 229 K CA 0.179 56.450 56.287 -0.027 0.000 1.104 229 K CB 0.532 33.008 32.500 -0.039 0.000 0.855 229 K HN 0.372 nan 8.250 nan 0.000 0.531 230 L N 0.673 121.879 121.223 -0.028 0.000 2.436 230 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 230 L C -0.895 175.963 176.870 -0.021 0.000 0.974 230 L CA -0.687 54.139 54.840 -0.024 0.000 0.826 230 L CB 2.112 44.152 42.059 -0.031 0.000 1.291 230 L HN 0.021 nan 8.230 nan 0.000 0.406 231 N N 0.616 119.306 118.700 -0.017 0.000 2.469 231 N HA 0.876 5.616 4.740 -0.000 0.000 0.286 231 N C -0.806 174.695 175.510 -0.014 0.000 1.275 231 N CA -0.612 52.429 53.050 -0.015 0.000 0.790 231 N CB 3.043 41.523 38.487 -0.012 0.000 1.446 231 N HN 0.721 nan 8.380 nan 0.000 0.501 232 G N -0.063 108.729 108.800 -0.012 0.000 2.488 232 G HA2 0.540 4.500 3.960 -0.000 0.000 0.301 232 G HA3 0.540 4.500 3.960 -0.000 0.000 0.301 232 G C -1.830 173.065 174.900 -0.009 0.000 1.339 232 G CA -0.655 44.439 45.100 -0.011 0.000 0.803 232 G HN 0.641 nan 8.290 nan 0.000 0.482 233 I N -3.293 117.273 120.570 -0.006 0.000 3.102 233 I HA 0.921 5.091 4.170 -0.000 0.000 0.310 233 I C -0.467 175.651 176.117 0.002 0.000 1.246 233 I CA -1.545 59.752 61.300 -0.005 0.000 0.979 233 I CB 2.050 40.046 38.000 -0.006 0.000 1.267 233 I HN 1.109 nan 8.210 nan 0.000 0.451 234 A N 3.792 126.611 122.820 -0.001 0.000 2.374 234 A HA 0.883 5.203 4.320 -0.000 0.000 0.317 234 A C -1.169 176.424 177.584 0.015 0.000 1.094 234 A CA -0.676 51.368 52.037 0.012 0.000 0.765 234 A CB 1.662 20.653 19.000 -0.016 0.000 1.268 234 A HN 0.719 nan 8.150 nan 0.000 0.438 235 L N 3.020 124.265 121.223 0.038 0.000 2.345 235 L HA 0.404 4.744 4.340 -0.000 0.000 0.274 235 L C -0.247 176.660 176.870 0.062 0.000 0.999 235 L CA -0.826 54.035 54.840 0.035 0.000 0.849 235 L CB 1.301 43.375 42.059 0.026 0.000 1.220 235 L HN 0.639 nan 8.230 nan 0.000 0.422 236 R N 2.790 123.325 120.500 0.059 0.000 2.347 236 R HA 0.444 4.784 4.340 -0.000 0.000 0.304 236 R C -0.391 175.965 176.300 0.094 0.000 1.072 236 R CA -0.240 55.918 56.100 0.095 0.000 0.980 236 R CB 1.371 31.723 30.300 0.086 0.000 0.986 236 R HN 0.449 nan 8.270 nan 0.000 0.448 237 V N 0.813 120.782 119.914 0.091 0.000 2.960 237 V HA 0.544 4.664 4.120 -0.000 0.000 0.315 237 V C -2.387 173.763 176.094 0.094 0.000 1.087 237 V CA -2.834 59.513 62.300 0.078 0.000 0.982 237 V CB 2.323 34.169 31.823 0.039 0.000 1.039 237 V HN 0.447 nan 8.190 nan 0.000 0.437 238 P HA 0.168 nan 4.420 nan 0.000 0.235 238 P C -0.236 177.079 177.300 0.025 0.000 1.670 238 P CA 0.731 63.965 63.100 0.223 0.000 1.017 238 P CB -0.835 30.975 31.700 0.183 0.000 1.945 239 T N -2.939 111.406 114.554 -0.348 0.000 2.903 239 T HA 0.451 4.801 4.350 -0.000 0.000 0.299 239 T C -2.423 171.705 174.700 -0.953 0.000 1.093 239 T CA -2.282 59.580 62.100 -0.397 0.000 1.002 239 T CB 2.549 71.282 68.868 -0.224 0.000 1.127 239 T HN -0.165 nan 8.240 nan 0.000 0.488 240 P HA 0.160 nan 4.420 nan 0.000 0.235 240 P C -0.093 177.040 177.300 -0.279 0.000 1.177 240 P CA 0.446 63.256 63.100 -0.484 0.000 0.785 240 P CB 0.146 31.813 31.700 -0.054 0.000 0.885 241 N N -1.395 117.157 118.700 -0.246 0.000 2.935 241 N HA 0.327 5.067 4.740 -0.000 0.000 0.248 241 N C -1.977 173.427 175.510 -0.177 0.000 1.276 241 N CA -0.327 52.619 53.050 -0.173 0.000 0.906 241 N CB 1.121 39.560 38.487 -0.080 0.000 1.564 241 N HN -0.268 nan 8.380 nan 0.000 0.500 242 V N 0.382 120.171 119.914 -0.208 0.000 3.231 242 V HA -0.042 4.078 4.120 -0.000 0.000 0.466 242 V C -0.772 175.140 176.094 -0.304 0.000 0.682 242 V CA 0.115 62.300 62.300 -0.193 0.000 2.006 242 V CB -1.287 30.504 31.823 -0.054 0.000 2.469 242 V HN 0.822 nan 8.190 nan 0.000 0.497 243 S N 2.412 117.773 115.700 -0.564 0.000 2.704 243 S HA 0.941 5.411 4.470 -0.000 0.000 0.296 243 S C -0.599 173.772 174.600 -0.382 0.000 1.138 243 S CA -0.325 57.481 58.200 -0.656 0.000 0.875 243 S CB 2.592 65.048 63.200 -1.241 0.000 1.151 243 S HN 1.698 nan 8.310 nan 0.000 0.500 244 V N 1.726 121.562 119.914 -0.130 0.000 2.851 244 V HA 0.727 4.847 4.120 -0.000 0.000 0.307 244 V C -1.354 174.773 176.094 0.056 0.000 1.129 244 V CA -0.667 61.586 62.300 -0.077 0.000 0.932 244 V CB 1.809 33.242 31.823 -0.649 0.000 1.024 244 V HN 0.863 nan 8.190 nan 0.000 0.426 245 V N 2.495 122.444 119.914 0.059 0.000 2.547 245 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 245 V C -0.560 175.483 176.094 -0.086 0.000 1.040 245 V CA -0.365 61.938 62.300 0.006 0.000 0.913 245 V CB 1.736 33.544 31.823 -0.025 0.000 0.992 245 V HN 0.898 nan 8.190 nan 0.000 0.449 246 D N 3.977 124.337 120.400 -0.067 0.000 2.472 246 D HA 0.372 5.012 4.640 -0.000 0.000 0.234 246 D C -0.950 175.320 176.300 -0.049 0.000 1.088 246 D CA -0.291 53.663 54.000 -0.076 0.000 0.882 246 D CB 1.408 42.164 40.800 -0.073 0.000 1.037 246 D HN 0.660 nan 8.370 nan 0.000 0.520 247 L N 4.429 125.624 121.223 -0.047 0.000 2.275 247 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 247 L C -1.267 175.588 176.870 -0.025 0.000 1.046 247 L CA -0.472 54.349 54.840 -0.031 0.000 0.805 247 L CB 1.542 43.586 42.059 -0.024 0.000 1.193 247 L HN 0.133 nan 8.230 nan 0.000 0.426 248 V N 6.217 126.119 119.914 -0.020 0.000 2.378 248 V HA 0.631 4.751 4.120 -0.000 0.000 0.288 248 V C -0.603 175.485 176.094 -0.010 0.000 1.016 248 V CA -0.503 61.786 62.300 -0.019 0.000 0.840 248 V CB 1.757 33.568 31.823 -0.020 0.000 0.994 248 V HN 0.656 nan 8.190 nan 0.000 0.431 249 V N 2.548 122.457 119.914 -0.008 0.000 2.760 249 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 249 V C -0.591 175.504 176.094 0.002 0.000 1.077 249 V CA -0.788 61.515 62.300 0.005 0.000 0.910 249 V CB 1.756 33.595 31.823 0.027 0.000 1.008 249 V HN 0.913 nan 8.190 nan 0.000 0.424 250 Q N 3.332 123.138 119.800 0.009 0.000 2.294 250 Q HA 0.652 4.992 4.340 -0.000 0.000 0.257 250 Q C -0.421 175.596 176.000 0.029 0.000 0.955 250 Q CA -0.510 55.297 55.803 0.007 0.000 0.936 250 Q CB 1.761 30.504 28.738 0.008 0.000 1.188 250 Q HN 1.221 nan 8.270 nan 0.000 0.420 251 V N 1.112 121.040 119.914 0.024 0.000 3.093 251 V HA 0.406 4.526 4.120 -0.000 0.000 0.320 251 V C 0.685 176.816 176.094 0.062 0.000 1.093 251 V CA -0.534 61.806 62.300 0.067 0.000 1.016 251 V CB 1.687 33.562 31.823 0.086 0.000 1.096 251 V HN 0.944 nan 8.190 nan 0.000 0.452 252 E N 1.238 121.492 120.200 0.090 0.000 2.014 252 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 252 E C 0.776 177.419 176.600 0.072 0.000 0.980 252 E CA 1.270 57.711 56.400 0.068 0.000 0.807 252 E CB -0.093 29.643 29.700 0.060 0.000 0.770 252 E HN 0.733 nan 8.360 nan 0.000 0.451 253 K N 2.796 123.266 120.400 0.117 0.000 2.310 253 K HA 0.172 4.492 4.320 -0.000 0.000 0.290 253 K C -2.290 174.381 176.600 0.117 0.000 1.077 253 K CA -1.838 54.527 56.287 0.131 0.000 0.922 253 K CB 0.899 33.512 32.500 0.188 0.000 1.057 253 K HN 0.249 nan 8.250 nan 0.000 0.479 254 P HA -0.088 nan 4.420 nan 0.000 0.267 254 P C -0.164 177.131 177.300 -0.008 0.000 1.201 254 P CA 0.051 63.152 63.100 0.001 0.000 0.775 254 P CB 1.137 32.839 31.700 0.004 0.000 0.854 255 T N 0.447 114.941 114.554 -0.101 0.000 2.645 255 T HA 0.678 5.028 4.350 -0.000 0.000 0.300 255 T C -1.095 173.530 174.700 -0.126 0.000 1.210 255 T CA -0.740 61.281 62.100 -0.132 0.000 1.034 255 T CB 0.753 69.362 68.868 -0.431 0.000 1.537 255 T HN 0.432 nan 8.240 nan 0.000 0.492 256 I N -1.087 119.420 120.570 -0.106 0.000 2.934 256 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 256 I C 1.234 177.310 176.117 -0.069 0.000 1.110 256 I CA -0.912 60.346 61.300 -0.070 0.000 1.019 256 I CB 1.621 39.607 38.000 -0.023 0.000 1.227 256 I HN 0.564 nan 8.210 nan 0.000 0.434 257 T N 0.609 115.136 114.554 -0.044 0.000 2.620 257 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 257 T C 1.454 176.162 174.700 0.014 0.000 1.044 257 T CA 2.521 64.609 62.100 -0.021 0.000 1.161 257 T CB -0.327 68.539 68.868 -0.003 0.000 0.862 257 T HN 0.804 nan 8.240 nan 0.000 0.438 258 E N 0.327 120.541 120.200 0.024 0.000 2.204 258 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 258 E C 2.273 178.907 176.600 0.056 0.000 0.990 258 E CA 0.931 57.359 56.400 0.047 0.000 0.821 258 E CB -0.057 29.666 29.700 0.039 0.000 0.750 258 E HN 0.590 nan 8.360 nan 0.000 0.477 259 Q N 0.235 120.068 119.800 0.054 0.000 2.062 259 Q HA -0.116 4.224 4.340 -0.000 0.000 0.196 259 Q C 2.412 178.519 176.000 0.178 0.000 0.967 259 Q CA 1.573 57.441 55.803 0.108 0.000 0.832 259 Q CB 0.054 28.870 28.738 0.130 0.000 0.899 259 Q HN 0.314 nan 8.270 nan 0.000 0.442 260 V N -0.768 119.217 119.914 0.120 0.000 2.490 260 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 260 V C 1.368 177.559 176.094 0.162 0.000 1.061 260 V CA 2.354 64.767 62.300 0.188 0.000 1.064 260 V CB -0.840 30.978 31.823 -0.007 0.000 0.670 260 V HN 0.379 nan 8.190 nan 0.000 0.461 261 N N 0.008 118.783 118.700 0.126 0.000 2.244 261 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 261 N C 1.887 177.394 175.510 -0.004 0.000 1.016 261 N CA 1.435 54.581 53.050 0.160 0.000 0.866 261 N CB -0.113 38.507 38.487 0.222 0.000 0.980 261 N HN 0.675 nan 8.380 nan 0.000 0.430 262 E N 0.288 120.492 120.200 0.006 0.000 2.072 262 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 262 E C 2.302 178.861 176.600 -0.069 0.000 0.982 262 E CA 1.270 57.633 56.400 -0.062 0.000 0.803 262 E CB 0.043 29.740 29.700 -0.004 0.000 0.755 262 E HN 0.316 nan 8.360 nan 0.000 0.453 263 V N -0.314 119.610 119.914 0.016 0.000 2.358 263 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 263 V C 2.219 178.302 176.094 -0.019 0.000 1.047 263 V CA 1.349 63.645 62.300 -0.005 0.000 1.035 263 V CB -0.789 31.041 31.823 0.012 0.000 0.658 263 V HN 0.157 nan 8.190 nan 0.000 0.452 264 L N 0.030 121.266 121.223 0.022 0.000 2.079 264 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 264 L C 3.005 179.834 176.870 -0.069 0.000 1.081 264 L CA 2.467 57.333 54.840 0.042 0.000 0.752 264 L CB -0.672 41.480 42.059 0.154 0.000 0.896 264 L HN 0.479 nan 8.230 nan 0.000 0.433 265 Q N -0.142 119.456 119.800 -0.336 0.000 2.083 265 Q HA -0.201 4.139 4.340 -0.000 0.000 0.198 265 Q C 2.306 178.161 176.000 -0.242 0.000 0.969 265 Q CA 1.078 56.527 55.803 -0.590 0.000 0.838 265 Q CB 0.151 28.255 28.738 -1.058 0.000 0.900 265 Q HN 0.166 nan 8.270 nan 0.000 0.436 266 K N 0.484 120.785 120.400 -0.166 0.000 2.032 266 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 266 K C 1.932 178.499 176.600 -0.056 0.000 1.048 266 K CA 1.416 57.647 56.287 -0.092 0.000 0.927 266 K CB -0.566 31.891 32.500 -0.072 0.000 0.712 266 K HN 0.314 nan 8.250 nan 0.000 0.441 267 A N 1.095 123.889 122.820 -0.043 0.000 1.892 267 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 267 A C 2.257 179.844 177.584 0.005 0.000 1.188 267 A CA 2.883 54.913 52.037 -0.012 0.000 0.631 267 A CB -0.926 18.076 19.000 0.003 0.000 0.822 267 A HN 0.541 nan 8.150 nan 0.000 0.447 268 S N -0.499 115.210 115.700 0.016 0.000 2.442 268 S HA -0.225 4.245 4.470 -0.000 0.000 0.236 268 S C 1.741 176.363 174.600 0.038 0.000 1.007 268 S CA 1.544 59.775 58.200 0.051 0.000 0.965 268 S CB -0.455 62.811 63.200 0.110 0.000 0.773 268 S HN 0.728 nan 8.310 nan 0.000 0.504 269 Q N 0.548 120.354 119.800 0.009 0.000 2.376 269 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 269 Q C 1.941 177.945 176.000 0.005 0.000 0.921 269 Q CA 1.176 56.984 55.803 0.009 0.000 0.911 269 Q CB 0.311 29.045 28.738 -0.008 0.000 1.032 269 Q HN 0.888 nan 8.270 nan 0.000 0.510 270 T N -2.828 111.726 114.554 -0.001 0.000 3.257 270 T HA -0.035 4.315 4.350 -0.000 0.000 0.176 270 T C 2.051 176.752 174.700 0.002 0.000 0.892 270 T CA 0.709 62.808 62.100 -0.002 0.000 1.147 270 T CB -0.824 68.038 68.868 -0.010 0.000 1.840 270 T HN 0.125 nan 8.240 nan 0.000 0.375 271 T N 0.493 115.046 114.554 -0.002 0.000 2.803 271 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 271 T C 1.549 176.254 174.700 0.009 0.000 1.052 271 T CA 0.991 63.092 62.100 0.002 0.000 1.136 271 T CB -0.469 68.397 68.868 -0.004 0.000 0.864 271 T HN 0.257 nan 8.240 nan 0.000 0.467 272 M N 0.614 120.222 119.600 0.013 0.000 2.484 272 M HA 0.408 4.888 4.480 -0.000 0.000 0.307 272 M C 0.410 176.728 176.300 0.030 0.000 1.149 272 M CA -0.367 54.946 55.300 0.023 0.000 0.972 272 M CB -0.202 32.415 32.600 0.029 0.000 1.400 272 M HN 0.288 nan 8.290 nan 0.000 0.508 273 K N 0.671 121.086 120.400 0.026 0.000 2.484 273 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 273 K C 1.223 177.842 176.600 0.033 0.000 1.013 273 K CA 1.405 57.712 56.287 0.032 0.000 1.029 273 K CB 0.298 32.812 32.500 0.025 0.000 0.902 273 K HN 0.529 nan 8.250 nan 0.000 0.481 274 G N 3.595 112.421 108.800 0.044 0.000 2.225 274 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 274 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 274 G C 0.533 175.459 174.900 0.043 0.000 0.988 274 G CA 0.298 45.424 45.100 0.043 0.000 0.625 274 G HN 0.539 nan 8.290 nan 0.000 0.527 275 I N 0.070 120.665 120.570 0.042 0.000 3.366 275 I HA 0.416 4.586 4.170 -0.000 0.000 0.267 275 I C 1.387 177.535 176.117 0.052 0.000 1.149 275 I CA 0.389 61.712 61.300 0.039 0.000 1.436 275 I CB -0.377 37.639 38.000 0.026 0.000 1.379 275 I HN 0.119 nan 8.210 nan 0.000 0.460 276 I N 1.873 122.478 120.570 0.058 0.000 2.359 276 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 276 I C 0.228 176.405 176.117 0.100 0.000 0.987 276 I CA -0.391 60.954 61.300 0.075 0.000 1.225 276 I CB 1.767 39.813 38.000 0.077 0.000 1.366 276 I HN 0.020 nan 8.210 nan 0.000 0.466 277 K N 5.535 126.003 120.400 0.112 0.000 2.164 277 K HA 0.331 4.651 4.320 -0.000 0.000 0.258 277 K C -1.642 175.067 176.600 0.181 0.000 0.951 277 K CA -0.609 55.759 56.287 0.136 0.000 0.844 277 K CB 1.598 34.166 32.500 0.115 0.000 1.099 277 K HN 0.455 nan 8.250 nan 0.000 0.435 278 Y N 2.149 122.491 120.300 0.071 0.000 2.369 278 Y HA 0.262 4.812 4.550 -0.000 0.000 0.337 278 Y C -0.845 175.113 175.900 0.097 0.000 0.961 278 Y CA -0.256 57.889 58.100 0.074 0.000 1.186 278 Y CB 1.422 39.919 38.460 0.062 0.000 1.139 278 Y HN 0.459 nan 8.280 nan 0.000 0.494 279 S N 4.520 120.047 115.700 -0.288 0.000 2.498 279 S HA 0.255 4.725 4.470 -0.000 0.000 0.324 279 S C -0.427 174.009 174.600 -0.273 0.000 1.071 279 S CA -0.744 57.370 58.200 -0.144 0.000 1.113 279 S CB 0.113 63.377 63.200 0.107 0.000 0.976 279 S HN 0.771 nan 8.310 nan 0.000 0.462 280 D N 4.633 124.900 120.400 -0.221 0.000 2.559 280 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 280 D C 0.049 176.332 176.300 -0.029 0.000 1.226 280 D CA -0.185 53.724 54.000 -0.152 0.000 0.830 280 D CB -0.188 40.552 40.800 -0.100 0.000 1.028 280 D HN 0.395 nan 8.370 nan 0.000 0.492 281 L N 0.786 122.009 121.223 0.001 0.000 2.331 281 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 281 L C -2.031 174.858 176.870 0.031 0.000 1.022 281 L CA -2.210 52.636 54.840 0.011 0.000 0.812 281 L CB 1.987 44.042 42.059 -0.006 0.000 1.257 281 L HN -0.199 nan 8.230 nan 0.000 0.435 282 P HA 0.200 nan 4.420 nan 0.000 0.237 282 P C -0.681 176.616 177.300 -0.004 0.000 1.788 282 P CA 0.081 63.200 63.100 0.031 0.000 1.061 282 P CB 0.007 31.718 31.700 0.019 0.000 1.967 283 L N 1.869 123.088 121.223 -0.008 0.000 2.416 283 L HA 0.625 4.965 4.340 -0.000 0.000 0.263 283 L C 0.938 177.716 176.870 -0.154 0.000 1.065 283 L CA -1.177 53.562 54.840 -0.169 0.000 0.798 283 L CB 1.436 43.265 42.059 -0.384 0.000 1.267 283 L HN 0.048 nan 8.230 nan 0.000 0.467 284 V N -3.390 116.303 119.914 -0.368 0.000 3.141 284 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 284 V C 0.826 176.519 176.094 -0.668 0.000 1.157 284 V CA -0.079 62.020 62.300 -0.336 0.000 1.041 284 V CB 1.308 33.037 31.823 -0.158 0.000 1.071 284 V HN 0.901 nan 8.190 nan 0.000 0.441 285 S N 0.469 115.816 115.700 -0.587 0.000 2.381 285 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 285 S C 1.820 176.217 174.600 -0.339 0.000 1.052 285 S CA 2.291 60.202 58.200 -0.483 0.000 1.068 285 S CB -1.196 61.975 63.200 -0.049 0.000 0.918 285 S HN 1.024 nan 8.310 nan 0.000 0.448 286 S N 1.998 117.527 115.700 -0.285 0.000 2.420 286 S HA -0.112 4.358 4.470 -0.000 0.000 0.237 286 S C 1.381 175.773 174.600 -0.346 0.000 1.023 286 S CA 1.334 59.385 58.200 -0.248 0.000 0.991 286 S CB -0.645 62.439 63.200 -0.193 0.000 0.792 286 S HN 0.595 nan 8.310 nan 0.000 0.488 287 D N 0.210 120.270 120.400 -0.568 0.000 2.350 287 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 287 D C 0.616 176.431 176.300 -0.807 0.000 0.968 287 D CA 0.738 54.307 54.000 -0.717 0.000 0.894 287 D CB -0.128 40.112 40.800 -0.933 0.000 0.909 287 D HN 0.493 nan 8.370 nan 0.000 0.520 288 F N 0.441 120.219 119.950 -0.287 0.000 2.664 288 F HA 0.213 4.740 4.527 -0.000 0.000 0.303 288 F C 0.959 176.678 175.800 -0.134 0.000 1.092 288 F CA -0.602 57.276 58.000 -0.204 0.000 1.305 288 F CB 0.248 39.111 39.000 -0.228 0.000 1.054 288 F HN -0.465 nan 8.300 nan 0.000 0.565 289 R N 0.684 121.148 120.500 -0.060 0.000 2.538 289 R HA 0.229 4.569 4.340 -0.000 0.000 0.282 289 R C 1.335 177.551 176.300 -0.140 0.000 1.009 289 R CA 1.012 57.063 56.100 -0.083 0.000 1.063 289 R CB -0.039 30.181 30.300 -0.132 0.000 0.945 289 R HN 0.454 nan 8.270 nan 0.000 0.414 290 G N 2.333 111.012 108.800 -0.201 0.000 2.162 290 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 290 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 290 G C 0.244 175.045 174.900 -0.165 0.000 0.976 290 G CA 0.386 45.162 45.100 -0.540 0.000 0.655 290 G HN 0.599 nan 8.290 nan 0.000 0.533 291 T N 1.114 115.733 114.554 0.108 0.000 2.916 291 T HA 0.357 4.707 4.350 -0.000 0.000 0.303 291 T C 1.105 176.029 174.700 0.373 0.000 1.025 291 T CA 0.361 62.591 62.100 0.216 0.000 1.142 291 T CB 0.997 70.011 68.868 0.242 0.000 0.947 291 T HN 0.149 nan 8.240 nan 0.000 0.544 292 D N 1.744 122.333 120.400 0.316 0.000 2.249 292 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 292 D C 0.631 177.037 176.300 0.175 0.000 0.962 292 D CA 0.654 54.827 54.000 0.289 0.000 0.860 292 D CB 0.197 41.131 40.800 0.224 0.000 0.955 292 D HN 0.548 nan 8.370 nan 0.000 0.505 293 E N 0.081 120.376 120.200 0.159 0.000 2.398 293 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 293 E C 1.110 177.786 176.600 0.127 0.000 1.046 293 E CA 0.006 56.477 56.400 0.119 0.000 0.908 293 E CB 0.853 30.617 29.700 0.107 0.000 0.963 293 E HN -0.199 nan 8.360 nan 0.000 0.431 294 S N 0.551 116.304 115.700 0.089 0.000 2.402 294 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 294 S C 0.263 174.906 174.600 0.072 0.000 1.021 294 S CA 0.860 59.109 58.200 0.083 0.000 0.974 294 S CB -0.025 63.195 63.200 0.034 0.000 0.800 294 S HN 0.565 nan 8.310 nan 0.000 0.484 295 S N 0.256 115.994 115.700 0.064 0.000 2.566 295 S HA 0.640 5.110 4.470 -0.000 0.000 0.273 295 S C -1.068 173.567 174.600 0.057 0.000 1.157 295 S CA -0.903 57.325 58.200 0.048 0.000 0.938 295 S CB 1.131 64.327 63.200 -0.007 0.000 1.087 295 S HN 0.187 nan 8.310 nan 0.000 0.474 296 I N 2.450 123.044 120.570 0.040 0.000 2.428 296 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 296 I C -0.426 175.698 176.117 0.013 0.000 1.040 296 I CA -0.988 60.309 61.300 -0.005 0.000 1.171 296 I CB 1.448 39.331 38.000 -0.196 0.000 1.312 296 I HN 0.439 nan 8.210 nan 0.000 0.470 297 V N 4.979 124.919 119.914 0.043 0.000 2.493 297 V HA -0.077 4.043 4.120 -0.000 0.000 0.292 297 V C 0.667 176.750 176.094 -0.017 0.000 1.016 297 V CA 0.340 62.660 62.300 0.034 0.000 1.097 297 V CB 0.578 32.482 31.823 0.136 0.000 0.947 297 V HN 0.681 nan 8.190 nan 0.000 0.479 298 D N 4.056 124.455 120.400 -0.001 0.000 2.441 298 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 298 D C 1.258 177.539 176.300 -0.031 0.000 1.156 298 D CA 0.275 54.302 54.000 0.045 0.000 0.896 298 D CB 1.297 42.188 40.800 0.153 0.000 1.028 298 D HN 0.606 nan 8.370 nan 0.000 0.509 299 S N 2.797 118.397 115.700 -0.166 0.000 2.389 299 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 299 S C 1.905 176.499 174.600 -0.010 0.000 1.048 299 S CA 2.185 60.299 58.200 -0.144 0.000 1.117 299 S CB -0.051 62.912 63.200 -0.394 0.000 1.020 299 S HN 0.543 nan 8.310 nan 0.000 0.430 300 S N 1.743 117.440 115.700 -0.005 0.000 2.400 300 S HA -0.131 4.339 4.470 -0.000 0.000 0.234 300 S C 1.727 176.343 174.600 0.026 0.000 1.049 300 S CA 1.854 60.069 58.200 0.025 0.000 1.039 300 S CB -0.667 62.556 63.200 0.038 0.000 0.856 300 S HN 0.585 nan 8.310 nan 0.000 0.465 301 L N 0.940 122.176 121.223 0.022 0.000 2.478 301 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 301 L C 0.690 177.558 176.870 -0.002 0.000 1.140 301 L CA 0.188 55.032 54.840 0.006 0.000 0.842 301 L CB -1.036 41.017 42.059 -0.010 0.000 0.953 301 L HN 0.130 nan 8.230 nan 0.000 0.452 302 T N 3.014 117.574 114.554 0.011 0.000 2.934 302 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 302 T C -0.210 174.490 174.700 -0.000 0.000 1.042 302 T CA 0.538 62.644 62.100 0.011 0.000 1.145 302 T CB 0.985 69.878 68.868 0.042 0.000 0.982 302 T HN -0.012 nan 8.240 nan 0.000 0.544 303 L N 4.554 125.768 121.223 -0.016 0.000 2.476 303 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 303 L C -1.335 175.510 176.870 -0.040 0.000 0.965 303 L CA -0.736 54.091 54.840 -0.023 0.000 0.845 303 L CB 1.913 43.960 42.059 -0.020 0.000 1.259 303 L HN 0.399 nan 8.230 nan 0.000 0.403 304 V N 5.940 125.826 119.914 -0.047 0.000 2.370 304 V HA 0.466 4.586 4.120 -0.000 0.000 0.283 304 V C 0.261 176.325 176.094 -0.050 0.000 1.023 304 V CA -0.492 61.768 62.300 -0.068 0.000 0.857 304 V CB 1.700 33.465 31.823 -0.096 0.000 0.985 304 V HN 0.675 nan 8.190 nan 0.000 0.443 305 M N 3.351 122.922 119.600 -0.048 0.000 2.129 305 M HA 0.323 4.803 4.480 -0.000 0.000 0.348 305 M C 0.369 176.648 176.300 -0.035 0.000 1.116 305 M CA -0.194 55.086 55.300 -0.035 0.000 1.022 305 M CB 0.313 32.896 32.600 -0.028 0.000 1.599 305 M HN 0.883 nan 8.290 nan 0.000 0.449 306 D N 2.796 123.179 120.400 -0.028 0.000 2.686 306 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 306 D C 1.145 177.427 176.300 -0.030 0.000 1.160 306 D CA 1.857 55.843 54.000 -0.024 0.000 0.645 306 D CB -0.570 40.219 40.800 -0.018 0.000 1.039 306 D HN 1.106 nan 8.370 nan 0.000 0.423 307 G N 1.004 109.779 108.800 -0.041 0.000 2.746 307 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.236 307 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.236 307 G C 0.678 175.533 174.900 -0.076 0.000 1.172 307 G CA 1.119 46.187 45.100 -0.053 0.000 0.736 307 G HN 0.809 nan 8.290 nan 0.000 0.519 308 D N -0.515 119.850 120.400 -0.058 0.000 2.469 308 D HA 0.288 4.928 4.640 -0.000 0.000 0.215 308 D C 0.760 177.025 176.300 -0.058 0.000 1.154 308 D CA -0.288 53.676 54.000 -0.060 0.000 0.832 308 D CB -0.003 40.782 40.800 -0.024 0.000 1.008 308 D HN 0.434 nan 8.370 nan 0.000 0.506 309 L N 2.628 123.815 121.223 -0.060 0.000 2.371 309 L HA 0.362 4.702 4.340 -0.000 0.000 0.262 309 L C -0.482 176.351 176.870 -0.062 0.000 1.054 309 L CA -0.678 54.133 54.840 -0.048 0.000 0.924 309 L CB 0.798 42.837 42.059 -0.033 0.000 1.295 309 L HN -0.063 nan 8.230 nan 0.000 0.441 310 V N 2.287 122.155 119.914 -0.075 0.000 2.644 310 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 310 V C -0.254 175.812 176.094 -0.048 0.000 1.053 310 V CA -0.808 61.443 62.300 -0.081 0.000 0.987 310 V CB 1.822 33.569 31.823 -0.128 0.000 1.006 310 V HN 0.750 nan 8.190 nan 0.000 0.472 311 K N 2.972 123.346 120.400 -0.042 0.000 2.397 311 K HA 0.781 5.101 4.320 -0.000 0.000 0.253 311 K C -1.937 174.646 176.600 -0.029 0.000 0.932 311 K CA -0.626 55.640 56.287 -0.034 0.000 0.795 311 K CB 2.287 34.767 32.500 -0.034 0.000 1.159 311 K HN 0.726 nan 8.250 nan 0.000 0.424 312 V N 5.129 125.026 119.914 -0.029 0.000 2.709 312 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 312 V C -0.772 175.287 176.094 -0.059 0.000 1.062 312 V CA -1.004 61.282 62.300 -0.024 0.000 0.901 312 V CB 1.928 33.753 31.823 0.003 0.000 1.003 312 V HN 0.666 nan 8.190 nan 0.000 0.425 313 I N 3.486 124.005 120.570 -0.085 0.000 2.404 313 I HA 0.826 4.996 4.170 -0.000 0.000 0.293 313 I C 0.187 176.187 176.117 -0.195 0.000 0.992 313 I CA -0.520 60.676 61.300 -0.173 0.000 1.149 313 I CB 1.492 39.358 38.000 -0.224 0.000 1.315 313 I HN 0.760 nan 8.210 nan 0.000 0.446 314 A N 6.310 128.994 122.820 -0.227 0.000 2.408 314 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 314 A C -1.620 175.896 177.584 -0.113 0.000 1.040 314 A CA -0.557 51.388 52.037 -0.153 0.000 0.707 314 A CB 0.731 19.700 19.000 -0.052 0.000 1.235 314 A HN 0.615 nan 8.150 nan 0.000 0.418 315 W N 1.007 122.241 121.300 -0.110 0.000 2.283 315 W HA 0.642 5.302 4.660 -0.000 0.000 0.341 315 W C -0.187 176.372 176.519 0.067 0.000 1.206 315 W CA 0.394 57.666 57.345 -0.123 0.000 1.294 315 W CB 0.790 29.884 29.460 -0.610 0.000 1.154 315 W HN 0.711 nan 8.180 nan 0.000 0.613 316 Y N -1.308 119.069 120.300 0.129 0.000 2.521 316 Y HA 0.253 4.803 4.550 -0.000 0.000 0.328 316 Y C -1.186 174.783 175.900 0.114 0.000 1.151 316 Y CA -2.355 55.800 58.100 0.091 0.000 1.054 316 Y CB 0.538 39.047 38.460 0.080 0.000 1.338 316 Y HN 0.346 nan 8.280 nan 0.000 0.453 317 D N 3.435 123.954 120.400 0.198 0.000 2.453 317 D HA 0.046 4.686 4.640 -0.000 0.000 0.223 317 D C 0.694 177.095 176.300 0.168 0.000 1.183 317 D CA 0.058 54.137 54.000 0.132 0.000 0.933 317 D CB 0.366 41.313 40.800 0.245 0.000 1.038 317 D HN 0.804 nan 8.370 nan 0.000 0.513 318 N N 2.842 121.530 118.700 -0.020 0.000 2.417 318 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 318 N C 0.757 176.376 175.510 0.182 0.000 1.027 318 N CA 1.028 54.148 53.050 0.117 0.000 0.891 318 N CB 0.197 38.631 38.487 -0.089 0.000 0.956 318 N HN 0.562 nan 8.380 nan 0.000 0.442 319 E N -0.473 119.833 120.200 0.176 0.000 2.121 319 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 319 E C 1.635 178.408 176.600 0.288 0.000 0.940 319 E CA -0.179 56.348 56.400 0.211 0.000 0.884 319 E CB -0.243 29.559 29.700 0.169 0.000 0.874 319 E HN 0.300 nan 8.360 nan 0.000 0.471 320 W N 1.866 123.229 121.300 0.105 0.000 2.378 320 W HA -0.075 4.585 4.660 0.000 0.000 0.313 320 W C 1.965 178.557 176.519 0.122 0.000 1.197 320 W CA 1.965 59.366 57.345 0.094 0.000 1.304 320 W CB -0.415 29.076 29.460 0.052 0.000 1.148 320 W HN 0.122 nan 8.180 nan 0.000 0.494 321 G N -0.176 108.801 108.800 0.296 0.000 2.446 321 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.217 321 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.217 321 G C 1.357 176.314 174.900 0.094 0.000 1.168 321 G CA 1.326 46.537 45.100 0.186 0.000 0.771 321 G HN 0.424 nan 8.290 nan 0.000 0.551 322 Y N 1.940 122.288 120.300 0.079 0.000 2.128 322 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 322 Y C 3.077 178.976 175.900 -0.001 0.000 1.154 322 Y CA 1.965 60.101 58.100 0.060 0.000 1.149 322 Y CB -0.267 38.258 38.460 0.109 0.000 0.976 322 Y HN 0.220 nan 8.280 nan 0.000 0.505 323 S N 0.015 115.739 115.700 0.040 0.000 2.442 323 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 323 S C 1.782 176.242 174.600 -0.234 0.000 1.007 323 S CA 1.011 59.170 58.200 -0.069 0.000 0.965 323 S CB -0.214 62.955 63.200 -0.051 0.000 0.773 323 S HN 0.523 nan 8.310 nan 0.000 0.504 324 Q N 0.663 120.260 119.800 -0.338 0.000 2.172 324 Q HA 0.097 4.437 4.340 -0.000 0.000 0.200 324 Q C 2.163 178.039 176.000 -0.207 0.000 0.964 324 Q CA 0.771 56.377 55.803 -0.327 0.000 0.855 324 Q CB -0.131 28.424 28.738 -0.305 0.000 0.918 324 Q HN 0.341 nan 8.270 nan 0.000 0.444 325 R N 0.231 120.598 120.500 -0.220 0.000 2.073 325 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 325 R C 2.357 178.518 176.300 -0.231 0.000 1.120 325 R CA 1.178 57.147 56.100 -0.218 0.000 0.967 325 R CB -1.367 28.776 30.300 -0.262 0.000 0.862 325 R HN 0.309 nan 8.270 nan 0.000 0.436 326 V N 0.021 119.762 119.914 -0.290 0.000 2.515 326 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 326 V C 2.131 178.242 176.094 0.029 0.000 1.058 326 V CA 1.546 63.746 62.300 -0.165 0.000 1.064 326 V CB -0.399 31.326 31.823 -0.164 0.000 0.675 326 V HN -0.002 nan 8.190 nan 0.000 0.461 327 V N 0.957 120.911 119.914 0.066 0.000 2.407 327 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 327 V C 2.535 178.610 176.094 -0.031 0.000 1.055 327 V CA 2.453 64.782 62.300 0.049 0.000 1.049 327 V CB -0.872 30.846 31.823 -0.175 0.000 0.662 327 V HN 0.577 nan 8.190 nan 0.000 0.455 328 D N -0.174 120.177 120.400 -0.082 0.000 2.084 328 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 328 D C 1.967 178.189 176.300 -0.131 0.000 0.990 328 D CA 1.185 55.126 54.000 -0.097 0.000 0.826 328 D CB -0.338 40.402 40.800 -0.100 0.000 0.971 328 D HN 0.321 nan 8.370 nan 0.000 0.453 329 L N 1.022 122.154 121.223 -0.152 0.000 2.046 329 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 329 L C 2.093 178.815 176.870 -0.247 0.000 1.077 329 L CA 1.858 56.563 54.840 -0.226 0.000 0.747 329 L CB -0.899 41.045 42.059 -0.193 0.000 0.896 329 L HN -0.019 nan 8.230 nan 0.000 0.432 330 A N -1.153 121.580 122.820 -0.146 0.000 1.972 330 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 330 A C 2.140 179.647 177.584 -0.128 0.000 1.169 330 A CA 1.512 53.475 52.037 -0.124 0.000 0.635 330 A CB -0.495 18.491 19.000 -0.023 0.000 0.810 330 A HN 0.522 nan 8.150 nan 0.000 0.446 331 E N -0.271 119.864 120.200 -0.107 0.000 2.152 331 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 331 E C 2.004 178.525 176.600 -0.132 0.000 0.983 331 E CA 0.501 56.847 56.400 -0.089 0.000 0.818 331 E CB -0.364 29.300 29.700 -0.060 0.000 0.758 331 E HN 0.651 nan 8.360 nan 0.000 0.467 332 L N 0.423 121.523 121.223 -0.206 0.000 2.027 332 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 332 L C 2.278 178.953 176.870 -0.324 0.000 1.074 332 L CA 1.421 56.097 54.840 -0.273 0.000 0.745 332 L CB -0.383 41.429 42.059 -0.412 0.000 0.898 332 L HN 0.050 nan 8.230 nan 0.000 0.433 333 A N -0.270 122.291 122.820 -0.432 0.000 1.978 333 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 333 A C 2.376 179.895 177.584 -0.109 0.000 1.170 333 A CA 1.745 53.618 52.037 -0.274 0.000 0.636 333 A CB -0.668 18.209 19.000 -0.206 0.000 0.810 333 A HN 0.580 nan 8.150 nan 0.000 0.448 334 A N -0.405 122.343 122.820 -0.120 0.000 1.897 334 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 334 A C 2.203 179.737 177.584 -0.082 0.000 1.181 334 A CA 1.280 53.263 52.037 -0.091 0.000 0.620 334 A CB -0.382 18.575 19.000 -0.072 0.000 0.821 334 A HN 0.516 nan 8.150 nan 0.000 0.443 335 R N -1.091 119.364 120.500 -0.075 0.000 2.235 335 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 335 R C 0.684 176.958 176.300 -0.043 0.000 1.059 335 R CA 1.044 57.112 56.100 -0.053 0.000 0.997 335 R CB 0.014 30.287 30.300 -0.046 0.000 0.884 335 R HN 0.148 nan 8.270 nan 0.000 0.462 336 K N -0.391 119.988 120.400 -0.036 0.000 2.414 336 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 336 K C -0.043 176.465 176.600 -0.153 0.000 1.026 336 K CA -0.046 56.241 56.287 -0.000 0.000 1.108 336 K CB 1.063 33.672 32.500 0.181 0.000 0.855 336 K HN -0.117 nan 8.250 nan 0.000 0.517 337 S N -0.111 115.434 115.700 -0.259 0.000 2.579 337 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 337 S C 0.664 174.983 174.600 -0.468 0.000 1.345 337 S CA -0.207 57.644 58.200 -0.582 0.000 1.031 337 S CB 0.346 63.368 63.200 -0.297 0.000 0.892 337 S HN 0.399 nan 8.310 nan 0.000 0.529 338 G N 0.000 108.466 108.800 -0.557 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925