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 3ddo_1_E DATA FIRST_RESID 5004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQXXXXXXX XKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5004 S HA 0.000 nan 4.470 nan 0.000 0.327 5004 S C 0.000 174.578 174.600 -0.037 0.000 1.055 5004 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 5004 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 5005 D N 1.137 121.527 120.400 -0.016 0.000 2.347 5005 D HA 0.152 4.790 4.640 -0.003 0.000 0.213 5005 D C 0.968 177.277 176.300 0.014 0.000 0.985 5005 D CA 1.369 55.369 54.000 0.000 0.000 0.879 5005 D CB 0.365 41.170 40.800 0.008 0.000 0.919 5005 D HN 0.576 nan 8.370 nan 0.000 0.526 5006 V N -2.999 116.920 119.914 0.009 0.000 3.141 5006 V HA 0.404 4.522 4.120 -0.003 0.000 0.312 5006 V C 0.663 176.779 176.094 0.038 0.000 1.157 5006 V CA -1.055 61.275 62.300 0.049 0.000 1.041 5006 V CB 1.667 33.523 31.823 0.055 0.000 1.071 5006 V HN -0.119 nan 8.190 nan 0.000 0.441 5007 F N 0.206 120.127 119.950 -0.048 0.000 2.293 5007 F HA 0.123 4.648 4.527 -0.003 0.000 0.297 5007 F C 1.883 177.484 175.800 -0.331 0.000 1.089 5007 F CA 2.041 59.934 58.000 -0.179 0.000 1.377 5007 F CB 0.238 39.123 39.000 -0.193 0.000 1.051 5007 F HN 0.807 nan 8.300 nan 0.000 0.511 5008 H N -1.353 117.795 119.070 0.130 0.000 2.695 5008 H HA 0.250 4.804 4.556 -0.003 0.000 0.267 5008 H C 1.889 177.204 175.328 -0.022 0.000 0.973 5008 H CA 0.696 56.786 56.048 0.069 0.000 1.223 5008 H CB -0.006 29.800 29.762 0.072 0.000 1.442 5008 H HN 0.119 nan 8.280 nan 0.000 0.478 5009 L N -0.318 120.933 121.223 0.047 0.000 2.341 5009 L HA 0.168 4.506 4.340 -0.003 0.000 0.214 5009 L C 1.127 178.088 176.870 0.151 0.000 1.115 5009 L CA 0.738 55.625 54.840 0.079 0.000 0.820 5009 L CB -0.172 41.891 42.059 0.007 0.000 0.944 5009 L HN 0.546 nan 8.230 nan 0.000 0.452 5010 G N 1.235 110.024 108.800 -0.020 0.000 2.198 5010 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.257 5010 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.257 5010 G C -0.121 174.816 174.900 0.061 0.000 1.042 5010 G CA 0.078 45.156 45.100 -0.036 0.000 0.791 5010 G HN 0.243 nan 8.290 nan 0.000 0.502 5011 L N 0.014 121.257 121.223 0.034 0.000 2.341 5011 L HA 0.838 5.176 4.340 -0.003 0.000 0.267 5011 L C 0.793 177.671 176.870 0.012 0.000 1.009 5011 L CA -0.538 54.321 54.840 0.032 0.000 0.819 5011 L CB 2.334 44.419 42.059 0.042 0.000 1.323 5011 L HN 0.356 nan 8.230 nan 0.000 0.425 5012 T N -3.090 111.469 114.554 0.008 0.000 2.950 5012 T HA 0.307 4.655 4.350 -0.003 0.000 0.288 5012 T C 0.655 175.359 174.700 0.006 0.000 1.035 5012 T CA -0.797 61.305 62.100 0.004 0.000 1.028 5012 T CB 2.124 70.990 68.868 -0.002 0.000 1.109 5012 T HN 0.622 nan 8.240 nan 0.000 0.514 5013 K N 0.505 120.908 120.400 0.006 0.000 2.063 5013 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 5013 K C 2.165 178.766 176.600 0.002 0.000 1.048 5013 K CA 1.560 57.850 56.287 0.006 0.000 0.928 5013 K CB -0.289 32.215 32.500 0.006 0.000 0.713 5013 K HN 0.728 nan 8.250 nan 0.000 0.442 5014 N N 0.510 119.209 118.700 -0.001 0.000 2.205 5014 N HA -0.185 4.553 4.740 -0.003 0.000 0.186 5014 N C 0.897 176.404 175.510 -0.006 0.000 1.015 5014 N CA 1.261 54.309 53.050 -0.004 0.000 0.862 5014 N CB -0.017 38.467 38.487 -0.006 0.000 0.986 5014 N HN 0.219 nan 8.380 nan 0.000 0.429 5015 D N 0.711 121.108 120.400 -0.005 0.000 2.182 5015 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 5015 D C 1.808 178.105 176.300 -0.005 0.000 0.986 5015 D CA 0.632 54.627 54.000 -0.008 0.000 0.847 5015 D CB -0.070 40.728 40.800 -0.004 0.000 0.942 5015 D HN 0.288 nan 8.370 nan 0.000 0.467 5016 L N 0.566 121.789 121.223 -0.000 0.000 2.376 5016 L HA -0.026 4.311 4.340 -0.003 0.000 0.219 5016 L C 0.727 177.595 176.870 -0.003 0.000 1.133 5016 L CA 0.602 55.442 54.840 0.000 0.000 0.816 5016 L CB -0.338 41.720 42.059 -0.002 0.000 0.933 5016 L HN -0.041 nan 8.230 nan 0.000 0.449 5017 Q N -0.064 119.734 119.800 -0.004 0.000 2.453 5017 Q HA -0.275 4.063 4.340 -0.003 0.000 0.294 5017 Q C 1.233 177.229 176.000 -0.006 0.000 1.295 5017 Q CA 0.927 56.727 55.803 -0.005 0.000 0.853 5017 Q CB -2.219 26.516 28.738 -0.004 0.000 1.193 5017 Q HN 0.678 nan 8.270 nan 0.000 0.461 5018 G N -1.954 106.842 108.800 -0.007 0.000 2.176 5018 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.253 5018 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.253 5018 G C 0.359 175.250 174.900 -0.017 0.000 0.979 5018 G CA 0.364 45.458 45.100 -0.010 0.000 0.641 5018 G HN 1.257 nan 8.290 nan 0.000 0.530 5019 A N -0.247 122.562 122.820 -0.019 0.000 2.540 5019 A HA 0.539 4.857 4.320 -0.003 0.000 0.239 5019 A C 1.051 178.604 177.584 -0.051 0.000 1.061 5019 A CA 1.455 53.474 52.037 -0.031 0.000 0.758 5019 A CB 0.171 19.154 19.000 -0.027 0.000 0.991 5019 A HN 0.616 nan 8.150 nan 0.000 0.502 5020 Q N 0.898 120.657 119.800 -0.068 0.000 2.164 5020 Q HA 0.348 4.686 4.340 -0.003 0.000 0.226 5020 Q C -0.474 175.429 176.000 -0.162 0.000 0.813 5020 Q CA -0.012 55.733 55.803 -0.096 0.000 0.978 5020 Q CB 0.761 29.461 28.738 -0.064 0.000 1.149 5020 Q HN 0.726 nan 8.270 nan 0.000 0.489 5021 L N 0.511 121.641 121.223 -0.155 0.000 2.386 5021 L HA 0.845 5.183 4.340 -0.003 0.000 0.271 5021 L C -1.806 174.949 176.870 -0.192 0.000 0.993 5021 L CA -0.712 54.009 54.840 -0.198 0.000 0.819 5021 L CB 1.767 43.757 42.059 -0.116 0.000 1.294 5021 L HN -0.074 nan 8.230 nan 0.000 0.414 5022 A N 5.647 128.306 122.820 -0.269 0.000 2.356 5022 A HA 0.702 5.020 4.320 -0.003 0.000 0.310 5022 A C -0.997 176.559 177.584 -0.046 0.000 1.075 5022 A CA -0.549 51.401 52.037 -0.145 0.000 0.746 5022 A CB 1.116 20.020 19.000 -0.160 0.000 1.221 5022 A HN 0.671 nan 8.150 nan 0.000 0.443 5023 I N 2.514 123.090 120.570 0.009 0.000 2.365 5023 I HA 0.372 4.540 4.170 -0.003 0.000 0.291 5023 I C -0.166 175.997 176.117 0.076 0.000 1.004 5023 I CA -0.596 60.727 61.300 0.039 0.000 1.311 5023 I CB 1.752 39.764 38.000 0.020 0.000 1.401 5023 I HN 0.467 nan 8.210 nan 0.000 0.491 5024 V N 5.440 125.414 119.914 0.099 0.000 2.315 5024 V HA 0.463 4.581 4.120 -0.003 0.000 0.265 5024 V C -2.469 173.673 176.094 0.081 0.000 1.019 5024 V CA -1.791 60.580 62.300 0.118 0.000 0.824 5024 V CB 0.349 32.278 31.823 0.177 0.000 1.072 5024 V HN 0.486 nan 8.190 nan 0.000 0.448 5025 P HA 0.270 nan 4.420 nan 0.000 0.274 5025 P C 1.008 178.332 177.300 0.041 0.000 1.256 5025 P CA 0.406 63.527 63.100 0.035 0.000 0.795 5025 P CB 1.794 33.502 31.700 0.014 0.000 1.038 5026 G N -0.074 108.739 108.800 0.022 0.000 2.396 5026 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.214 5026 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.214 5026 G C 0.334 175.233 174.900 -0.001 0.000 1.166 5026 G CA 0.500 45.608 45.100 0.014 0.000 0.793 5026 G HN 0.522 nan 8.290 nan 0.000 0.533 5027 D N 0.105 120.499 120.400 -0.009 0.000 2.274 5027 D HA 0.312 4.950 4.640 -0.003 0.000 0.239 5027 D C -1.470 174.821 176.300 -0.014 0.000 1.104 5027 D CA -2.395 51.592 54.000 -0.022 0.000 0.840 5027 D CB 2.035 42.818 40.800 -0.029 0.000 1.100 5027 D HN -0.102 nan 8.370 nan 0.000 0.477 5028 P HA -0.142 nan 4.420 nan 0.000 0.217 5028 P C 0.652 177.947 177.300 -0.008 0.000 1.148 5028 P CA 1.092 64.198 63.100 0.010 0.000 0.834 5028 P CB 0.291 31.994 31.700 0.006 0.000 0.783 5029 E N -1.058 119.127 120.200 -0.025 0.000 2.478 5029 E HA -0.066 4.282 4.350 -0.003 0.000 0.198 5029 E C 1.497 178.056 176.600 -0.069 0.000 1.046 5029 E CA 0.406 56.782 56.400 -0.040 0.000 0.870 5029 E CB -0.039 29.640 29.700 -0.035 0.000 0.818 5029 E HN 0.253 nan 8.360 nan 0.000 0.527 5030 R N -0.037 120.422 120.500 -0.069 0.000 2.334 5030 R HA 0.092 4.430 4.340 -0.003 0.000 0.212 5030 R C 2.079 178.301 176.300 -0.131 0.000 0.897 5030 R CA 0.133 56.180 56.100 -0.088 0.000 1.056 5030 R CB -0.055 30.210 30.300 -0.057 0.000 1.046 5030 R HN 0.032 nan 8.270 nan 0.000 0.513 5031 V N 1.478 121.309 119.914 -0.138 0.000 2.261 5031 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 5031 V C 2.461 178.280 176.094 -0.458 0.000 1.047 5031 V CA 2.176 64.364 62.300 -0.187 0.000 1.015 5031 V CB -0.407 31.379 31.823 -0.062 0.000 0.642 5031 V HN 0.345 nan 8.190 nan 0.000 0.446 5032 E N 0.113 119.880 120.200 -0.722 0.000 2.085 5032 E HA -0.306 4.042 4.350 -0.003 0.000 0.194 5032 E C 2.179 178.401 176.600 -0.629 0.000 0.994 5032 E CA 1.560 57.253 56.400 -1.179 0.000 0.801 5032 E CB -0.046 29.009 29.700 -1.075 0.000 0.743 5032 E HN 0.465 nan 8.360 nan 0.000 0.453 5033 K N 0.355 120.533 120.400 -0.369 0.000 2.063 5033 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 5033 K C 1.969 178.455 176.600 -0.190 0.000 1.048 5033 K CA 1.554 57.703 56.287 -0.229 0.000 0.928 5033 K CB -0.144 32.262 32.500 -0.156 0.000 0.713 5033 K HN 0.238 nan 8.250 nan 0.000 0.442 5034 I N -0.113 120.347 120.570 -0.183 0.000 2.233 5034 I HA -0.231 3.937 4.170 -0.003 0.000 0.243 5034 I C 2.230 178.277 176.117 -0.116 0.000 1.093 5034 I CA 1.072 62.300 61.300 -0.120 0.000 1.380 5034 I CB -0.345 37.603 38.000 -0.086 0.000 1.067 5034 I HN 0.136 nan 8.210 nan 0.000 0.413 5035 A N 0.874 123.590 122.820 -0.174 0.000 1.978 5035 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 5035 A C 2.471 180.008 177.584 -0.078 0.000 1.170 5035 A CA 1.831 53.809 52.037 -0.099 0.000 0.636 5035 A CB -0.790 18.146 19.000 -0.105 0.000 0.810 5035 A HN 0.442 nan 8.150 nan 0.000 0.448 5036 A N -0.575 122.152 122.820 -0.155 0.000 2.121 5036 A HA 0.096 4.414 4.320 -0.003 0.000 0.218 5036 A C 1.884 179.438 177.584 -0.050 0.000 1.154 5036 A CA 1.074 53.053 52.037 -0.096 0.000 0.679 5036 A CB -0.480 18.439 19.000 -0.136 0.000 0.795 5036 A HN 0.487 nan 8.150 nan 0.000 0.458 5037 L N -1.354 119.838 121.223 -0.052 0.000 2.552 5037 L HA 0.106 4.444 4.340 -0.003 0.000 0.227 5037 L C 0.976 177.838 176.870 -0.014 0.000 1.146 5037 L CA 0.154 54.974 54.840 -0.032 0.000 0.858 5037 L CB -0.330 41.708 42.059 -0.035 0.000 0.969 5037 L HN 0.445 nan 8.230 nan 0.000 0.451 5038 M N -1.594 118.003 119.600 -0.004 0.000 2.852 5038 M HA 0.313 4.791 4.480 -0.003 0.000 0.301 5038 M C -0.740 175.574 176.300 0.024 0.000 1.229 5038 M CA -0.871 54.435 55.300 0.011 0.000 0.832 5038 M CB 1.414 34.024 32.600 0.017 0.000 1.726 5038 M HN -0.205 nan 8.290 nan 0.000 0.497 5039 D N 1.235 121.651 120.400 0.027 0.000 2.264 5039 D HA 0.178 4.816 4.640 -0.003 0.000 0.249 5039 D C -0.419 175.910 176.300 0.047 0.000 1.070 5039 D CA 0.052 54.070 54.000 0.031 0.000 0.912 5039 D CB 0.750 41.563 40.800 0.021 0.000 1.193 5039 D HN 0.419 nan 8.370 nan 0.000 0.427 5040 K N -0.054 120.377 120.400 0.050 0.000 3.278 5040 K HA -0.133 4.185 4.320 -0.003 0.000 0.270 5040 K C -2.290 174.367 176.600 0.095 0.000 0.955 5040 K CA 0.126 56.448 56.287 0.059 0.000 0.723 5040 K CB -1.319 31.203 32.500 0.037 0.000 1.382 5040 K HN 0.394 nan 8.250 nan 0.000 0.461 5041 P HA 0.176 nan 4.420 nan 0.000 0.276 5041 P C -0.422 177.064 177.300 0.311 0.000 1.235 5041 P CA -0.137 63.136 63.100 0.288 0.000 0.772 5041 P CB 1.615 33.503 31.700 0.313 0.000 0.871 5042 V N 3.383 123.408 119.914 0.186 0.000 2.888 5042 V HA 0.321 4.439 4.120 -0.003 0.000 0.309 5042 V C -0.352 175.255 176.094 -0.810 0.000 1.114 5042 V CA -1.148 60.993 62.300 -0.264 0.000 0.940 5042 V CB 2.299 34.023 31.823 -0.164 0.000 1.021 5042 V HN 0.501 nan 8.190 nan 0.000 0.426 5043 K N 4.619 124.088 120.400 -1.552 0.000 2.350 5043 K HA 0.350 4.668 4.320 -0.003 0.000 0.279 5043 K C 0.237 176.433 176.600 -0.672 0.000 1.027 5043 K CA -0.213 55.078 56.287 -1.661 0.000 0.969 5043 K CB 0.995 32.699 32.500 -1.326 0.000 0.954 5043 K HN 0.772 nan 8.250 nan 0.000 0.474 5044 L N 2.310 123.271 121.223 -0.437 0.000 2.265 5044 L HA 0.310 4.648 4.340 -0.003 0.000 0.195 5044 L C 0.570 177.364 176.870 -0.128 0.000 1.083 5044 L CA 0.218 54.944 54.840 -0.190 0.000 0.798 5044 L CB 0.153 42.168 42.059 -0.072 0.000 0.989 5044 L HN 0.743 nan 8.230 nan 0.000 0.472 5045 A N -1.149 121.619 122.820 -0.086 0.000 2.586 5045 A HA 0.634 4.952 4.320 -0.003 0.000 0.290 5045 A C -1.269 176.273 177.584 -0.071 0.000 1.086 5045 A CA -0.286 51.713 52.037 -0.063 0.000 0.665 5045 A CB 1.765 20.810 19.000 0.075 0.000 1.279 5045 A HN -0.105 nan 8.150 nan 0.000 0.423 5046 S N 0.317 115.857 115.700 -0.267 0.000 2.720 5046 S HA 0.680 5.148 4.470 -0.003 0.000 0.278 5046 S C -1.741 172.559 174.600 -0.499 0.000 1.172 5046 S CA -0.488 57.591 58.200 -0.202 0.000 1.019 5046 S CB 0.445 63.587 63.200 -0.096 0.000 1.049 5046 S HN 0.713 nan 8.310 nan 0.000 0.483 5047 H N 3.973 123.134 119.070 0.152 0.000 2.856 5047 H HA 0.516 5.070 4.556 -0.003 0.000 0.355 5047 H C 0.501 175.932 175.328 0.172 0.000 1.079 5047 H CA -0.694 55.448 56.048 0.156 0.000 1.240 5047 H CB 1.355 31.226 29.762 0.183 0.000 1.701 5047 H HN 0.678 nan 8.280 nan 0.000 0.527 5048 R N 0.929 121.540 120.500 0.185 0.000 3.657 5048 R HA -0.234 4.104 4.340 -0.003 0.000 0.533 5048 R C 0.997 177.219 176.300 -0.130 0.000 0.241 5048 R CA 1.699 57.814 56.100 0.024 0.000 1.659 5048 R CB -0.986 29.334 30.300 0.034 0.000 0.920 5048 R HN 0.850 nan 8.270 nan 0.000 0.599 5049 E N 1.966 121.896 120.200 -0.449 0.000 2.445 5049 E HA 0.065 4.413 4.350 -0.003 0.000 0.189 5049 E C -0.095 176.240 176.600 -0.441 0.000 1.069 5049 E CA 0.390 56.512 56.400 -0.464 0.000 0.871 5049 E CB -0.037 29.358 29.700 -0.510 0.000 0.991 5049 E HN 0.324 nan 8.360 nan 0.000 0.481 5050 F N 1.609 121.617 119.950 0.097 0.000 2.291 5050 F HA 0.316 4.841 4.527 -0.003 0.000 0.368 5050 F C 0.192 176.057 175.800 0.110 0.000 1.085 5050 F CA -0.684 57.382 58.000 0.110 0.000 1.165 5050 F CB 1.404 40.490 39.000 0.143 0.000 1.429 5050 F HN -0.329 nan 8.300 nan 0.000 0.503 5051 T N 2.111 116.805 114.554 0.234 0.000 2.795 5051 T HA 0.533 4.881 4.350 -0.003 0.000 0.282 5051 T C -0.156 174.702 174.700 0.263 0.000 0.980 5051 T CA -0.662 61.566 62.100 0.212 0.000 1.012 5051 T CB 0.950 69.929 68.868 0.186 0.000 0.936 5051 T HN 0.517 nan 8.240 nan 0.000 0.457 5052 S N 2.347 118.202 115.700 0.257 0.000 2.500 5052 S HA 0.775 5.243 4.470 -0.003 0.000 0.301 5052 S C -1.539 173.237 174.600 0.293 0.000 1.092 5052 S CA -1.002 57.352 58.200 0.256 0.000 1.030 5052 S CB 1.223 64.523 63.200 0.166 0.000 1.031 5052 S HN 0.657 nan 8.310 nan 0.000 0.483 5053 W N 1.042 122.361 121.300 0.031 0.000 2.882 5053 W HA 0.672 5.330 4.660 -0.003 0.000 0.345 5053 W C 0.155 176.682 176.519 0.013 0.000 1.125 5053 W CA -0.837 56.519 57.345 0.018 0.000 1.167 5053 W CB 1.883 31.350 29.460 0.013 0.000 1.431 5053 W HN 0.742 nan 8.180 nan 0.000 0.543 5054 R N 1.481 122.100 120.500 0.199 0.000 2.637 5054 R HA 0.881 5.219 4.340 -0.003 0.000 0.291 5054 R C -0.694 175.697 176.300 0.152 0.000 0.963 5054 R CA -0.361 55.814 56.100 0.125 0.000 0.901 5054 R CB 1.582 31.909 30.300 0.045 0.000 1.160 5054 R HN 0.639 nan 8.270 nan 0.000 0.457 5055 A N 2.395 125.280 122.820 0.109 0.000 2.525 5055 A HA 0.517 4.835 4.320 -0.003 0.000 0.291 5055 A C -1.577 176.038 177.584 0.051 0.000 1.268 5055 A CA -0.668 51.425 52.037 0.093 0.000 0.712 5055 A CB 1.770 20.830 19.000 0.099 0.000 1.320 5055 A HN 0.703 nan 8.150 nan 0.000 0.456 5056 E N -0.505 119.719 120.200 0.040 0.000 2.256 5056 E HA 0.560 4.908 4.350 -0.003 0.000 0.268 5056 E C -2.291 174.319 176.600 0.016 0.000 0.877 5056 E CA -0.554 55.859 56.400 0.023 0.000 0.757 5056 E CB 1.854 31.567 29.700 0.021 0.000 1.183 5056 E HN 0.454 nan 8.360 nan 0.000 0.418 5057 L N 4.563 125.791 121.223 0.008 0.000 2.372 5057 L HA 0.355 4.693 4.340 -0.003 0.000 0.274 5057 L C -1.081 175.790 176.870 0.001 0.000 0.988 5057 L CA -0.039 54.803 54.840 0.004 0.000 0.833 5057 L CB 1.356 43.415 42.059 -0.000 0.000 1.236 5057 L HN 0.640 nan 8.230 nan 0.000 0.410 5058 D N 4.391 124.791 120.400 0.001 0.000 2.751 5058 D HA -0.197 4.441 4.640 -0.003 0.000 0.233 5058 D C 1.161 177.461 176.300 0.000 0.000 1.149 5058 D CA 1.583 55.583 54.000 -0.000 0.000 0.682 5058 D CB -1.051 39.748 40.800 -0.002 0.000 1.068 5058 D HN 1.181 nan 8.370 nan 0.000 0.429 5059 G N -0.910 107.891 108.800 0.002 0.000 2.179 5059 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.260 5059 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.260 5059 G C 0.271 175.172 174.900 0.001 0.000 0.977 5059 G CA 0.729 45.831 45.100 0.002 0.000 0.641 5059 G HN 0.494 nan 8.290 nan 0.000 0.533 5060 K N 0.624 121.024 120.400 -0.001 0.000 2.221 5060 K HA 0.718 5.036 4.320 -0.003 0.000 0.258 5060 K C 0.493 177.092 176.600 -0.002 0.000 0.944 5060 K CA -0.135 56.150 56.287 -0.003 0.000 0.823 5060 K CB 1.950 34.446 32.500 -0.008 0.000 1.113 5060 K HN 0.482 nan 8.250 nan 0.000 0.431 5061 A N 2.285 125.104 122.820 -0.002 0.000 2.462 5061 A HA 0.337 4.655 4.320 -0.003 0.000 0.243 5061 A C -0.244 177.337 177.584 -0.005 0.000 1.076 5061 A CA -0.149 51.889 52.037 0.002 0.000 0.773 5061 A CB 0.276 19.276 19.000 0.000 0.000 1.010 5061 A HN 0.428 nan 8.150 nan 0.000 0.493 5062 V N 3.638 123.555 119.914 0.006 0.000 2.876 5062 V HA 0.387 4.505 4.120 -0.003 0.000 0.312 5062 V C -0.484 175.621 176.094 0.019 0.000 1.085 5062 V CA -0.688 61.611 62.300 -0.002 0.000 0.945 5062 V CB 1.915 33.738 31.823 -0.000 0.000 1.017 5062 V HN 0.755 nan 8.190 nan 0.000 0.428 5063 I N 3.442 124.016 120.570 0.007 0.000 2.437 5063 I HA 0.528 4.696 4.170 -0.003 0.000 0.298 5063 I C -0.330 175.821 176.117 0.056 0.000 0.984 5063 I CA -0.530 60.794 61.300 0.040 0.000 1.214 5063 I CB 1.939 39.952 38.000 0.021 0.000 1.365 5063 I HN 0.271 nan 8.210 nan 0.000 0.469 5064 V N 5.204 125.182 119.914 0.108 0.000 2.444 5064 V HA 0.446 4.564 4.120 -0.003 0.000 0.294 5064 V C -0.454 175.728 176.094 0.146 0.000 1.022 5064 V CA -0.482 61.880 62.300 0.103 0.000 0.850 5064 V CB 2.054 33.923 31.823 0.075 0.000 0.992 5064 V HN 0.901 nan 8.190 nan 0.000 0.426 5065 C N 4.925 124.307 119.300 0.137 0.000 2.642 5065 C HA 0.700 5.158 4.460 -0.003 0.000 0.344 5065 C C 0.461 175.557 174.990 0.176 0.000 1.110 5065 C CA -0.354 58.770 59.018 0.176 0.000 1.298 5065 C CB 1.161 29.008 27.740 0.179 0.000 1.827 5065 C HN 1.052 nan 8.230 nan 0.000 0.467 5066 S N 3.230 119.042 115.700 0.187 0.000 2.603 5066 S HA 0.464 4.932 4.470 -0.003 0.000 0.268 5066 S C 0.874 175.617 174.600 0.238 0.000 1.317 5066 S CA 0.388 58.680 58.200 0.153 0.000 1.012 5066 S CB 1.359 64.614 63.200 0.091 0.000 0.926 5066 S HN 1.069 nan 8.310 nan 0.000 0.539 5067 T N -2.191 112.460 114.554 0.162 0.000 2.969 5067 T HA 0.544 4.892 4.350 -0.003 0.000 0.250 5067 T C 1.155 175.898 174.700 0.072 0.000 1.021 5067 T CA 0.362 62.590 62.100 0.214 0.000 1.003 5067 T CB -0.776 68.172 68.868 0.133 0.000 1.040 5067 T HN 1.944 nan 8.240 nan 0.000 0.492 5068 G N 1.578 110.354 108.800 -0.041 0.000 2.760 5068 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.246 5068 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.246 5068 G C -0.650 174.222 174.900 -0.046 0.000 1.359 5068 G CA -0.514 44.521 45.100 -0.108 0.000 0.861 5068 G HN 0.639 nan 8.290 nan 0.000 0.541 5069 I N 2.204 122.741 120.570 -0.055 0.000 2.371 5069 I HA 0.532 4.700 4.170 -0.003 0.000 0.290 5069 I C 1.083 177.189 176.117 -0.017 0.000 1.028 5069 I CA 1.063 62.344 61.300 -0.032 0.000 1.345 5069 I CB 0.654 38.628 38.000 -0.044 0.000 1.407 5069 I HN 2.005 nan 8.210 nan 0.000 0.501 5070 G N 3.904 112.702 108.800 -0.003 0.000 2.629 5070 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.686 5070 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.686 5070 G C 0.543 175.445 174.900 0.003 0.000 1.232 5070 G CA -0.476 44.625 45.100 0.000 0.000 0.803 5070 G HN 0.914 nan 8.290 nan 0.000 0.638 5071 G N 0.309 109.108 108.800 -0.002 0.000 2.440 5071 G HA2 0.050 4.008 3.960 -0.003 0.000 0.218 5071 G HA3 0.050 4.008 3.960 -0.003 0.000 0.218 5071 G C 0.118 175.018 174.900 -0.001 0.000 1.154 5071 G CA 2.167 47.264 45.100 -0.005 0.000 0.767 5071 G HN 0.684 nan 8.290 nan 0.000 0.552 5072 P HA -0.107 nan 4.420 nan 0.000 0.215 5072 P C 2.488 179.806 177.300 0.029 0.000 1.157 5072 P CA 2.311 65.405 63.100 -0.009 0.000 0.868 5072 P CB -0.218 31.471 31.700 -0.019 0.000 0.788 5073 S N -1.881 113.852 115.700 0.055 0.000 2.383 5073 S HA -0.131 4.336 4.470 -0.003 0.000 0.227 5073 S C 1.962 176.687 174.600 0.208 0.000 1.026 5073 S CA 1.868 60.158 58.200 0.151 0.000 0.981 5073 S CB -2.008 61.231 63.200 0.065 0.000 0.818 5073 S HN 0.077 nan 8.310 nan 0.000 0.472 5074 T N 2.977 117.593 114.554 0.102 0.000 2.720 5074 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 5074 T C 2.321 177.014 174.700 -0.011 0.000 1.037 5074 T CA 1.848 63.984 62.100 0.059 0.000 1.144 5074 T CB -0.742 68.127 68.868 0.003 0.000 0.864 5074 T HN 0.806 nan 8.240 nan 0.000 0.444 5075 S N 1.134 116.828 115.700 -0.011 0.000 2.402 5075 S HA -0.012 4.456 4.470 -0.003 0.000 0.229 5075 S C 2.060 176.638 174.600 -0.037 0.000 1.021 5075 S CA 0.701 58.888 58.200 -0.022 0.000 0.974 5075 S CB -0.710 62.568 63.200 0.129 0.000 0.800 5075 S HN 0.501 nan 8.310 nan 0.000 0.484 5076 I N 2.076 122.610 120.570 -0.060 0.000 2.202 5076 I HA -0.091 4.077 4.170 -0.003 0.000 0.242 5076 I C 3.097 179.060 176.117 -0.257 0.000 1.091 5076 I CA 1.077 62.265 61.300 -0.186 0.000 1.368 5076 I CB -0.662 37.140 38.000 -0.329 0.000 1.058 5076 I HN 0.424 nan 8.210 nan 0.000 0.410 5077 A N 0.403 123.066 122.820 -0.260 0.000 1.877 5077 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 5077 A C 2.416 179.942 177.584 -0.097 0.000 1.186 5077 A CA 1.808 53.697 52.037 -0.246 0.000 0.620 5077 A CB -0.960 18.032 19.000 -0.013 0.000 0.822 5077 A HN 0.238 nan 8.150 nan 0.000 0.443 5078 V N 0.114 119.940 119.914 -0.147 0.000 2.307 5078 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 5078 V C 2.617 178.617 176.094 -0.157 0.000 1.045 5078 V CA 2.387 64.508 62.300 -0.298 0.000 1.024 5078 V CB -0.739 30.726 31.823 -0.597 0.000 0.651 5078 V HN 0.747 nan 8.190 nan 0.000 0.449 5079 E N 1.040 121.171 120.200 -0.115 0.000 2.049 5079 E HA -0.263 4.085 4.350 -0.003 0.000 0.198 5079 E C 2.081 178.694 176.600 0.021 0.000 1.007 5079 E CA 2.158 58.542 56.400 -0.025 0.000 0.809 5079 E CB -0.311 29.399 29.700 0.016 0.000 0.749 5079 E HN 0.689 nan 8.360 nan 0.000 0.450 5080 E N -0.205 119.995 120.200 0.000 0.000 2.107 5080 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 5080 E C 2.328 178.962 176.600 0.057 0.000 0.982 5080 E CA 0.909 57.323 56.400 0.024 0.000 0.809 5080 E CB -0.133 29.562 29.700 -0.009 0.000 0.756 5080 E HN 0.303 nan 8.360 nan 0.000 0.459 5081 L N 0.767 122.048 121.223 0.096 0.000 2.046 5081 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 5081 L C 2.622 179.603 176.870 0.185 0.000 1.077 5081 L CA 0.985 55.922 54.840 0.161 0.000 0.747 5081 L CB -0.501 41.737 42.059 0.299 0.000 0.896 5081 L HN 0.139 nan 8.230 nan 0.000 0.432 5082 A N -0.401 122.573 122.820 0.256 0.000 1.908 5082 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 5082 A C 2.221 179.869 177.584 0.106 0.000 1.181 5082 A CA 1.617 53.782 52.037 0.213 0.000 0.627 5082 A CB -0.515 18.595 19.000 0.183 0.000 0.818 5082 A HN 0.482 nan 8.150 nan 0.000 0.445 5083 Q N -0.645 119.205 119.800 0.082 0.000 2.135 5083 Q HA -0.106 4.232 4.340 -0.003 0.000 0.204 5083 Q C 1.761 177.789 176.000 0.046 0.000 0.981 5083 Q CA 1.358 57.195 55.803 0.057 0.000 0.856 5083 Q CB -0.307 28.462 28.738 0.052 0.000 0.902 5083 Q HN 0.686 nan 8.270 nan 0.000 0.425 5084 L N -1.304 119.947 121.223 0.048 0.000 2.554 5084 L HA 0.081 4.419 4.340 -0.003 0.000 0.226 5084 L C 1.205 178.087 176.870 0.020 0.000 1.137 5084 L CA 0.580 55.439 54.840 0.031 0.000 0.863 5084 L CB 0.202 42.280 42.059 0.031 0.000 0.985 5084 L HN 0.439 nan 8.230 nan 0.000 0.451 5085 G N -0.587 108.227 108.800 0.024 0.000 2.205 5085 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.180 5085 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.180 5085 G C 0.182 175.067 174.900 -0.025 0.000 1.004 5085 G CA -0.730 44.373 45.100 0.006 0.000 0.670 5085 G HN 0.034 nan 8.290 nan 0.000 0.496 5086 I N 1.193 121.736 120.570 -0.045 0.000 2.556 5086 I HA 0.340 4.508 4.170 -0.003 0.000 0.284 5086 I C 1.306 177.325 176.117 -0.163 0.000 1.114 5086 I CA 0.173 61.355 61.300 -0.196 0.000 1.418 5086 I CB 1.076 38.843 38.000 -0.387 0.000 1.394 5086 I HN 0.083 nan 8.210 nan 0.000 0.552 5087 R N 2.901 123.278 120.500 -0.205 0.000 2.469 5087 R HA 0.200 4.538 4.340 -0.003 0.000 0.250 5087 R C -0.180 176.077 176.300 -0.072 0.000 0.909 5087 R CA 0.222 56.288 56.100 -0.056 0.000 1.050 5087 R CB 0.524 30.814 30.300 -0.017 0.000 1.256 5087 R HN 0.527 nan 8.270 nan 0.000 0.550 5088 T N 1.189 115.574 114.554 -0.282 0.000 2.848 5088 T HA 0.594 4.942 4.350 -0.003 0.000 0.285 5088 T C -1.016 173.437 174.700 -0.411 0.000 0.995 5088 T CA -0.286 61.708 62.100 -0.177 0.000 0.970 5088 T CB 1.336 70.143 68.868 -0.102 0.000 0.976 5088 T HN -0.160 nan 8.240 nan 0.000 0.441 5089 F N 2.559 122.507 119.950 -0.004 0.000 2.493 5089 F HA 0.582 5.107 4.527 -0.003 0.000 0.329 5089 F C -0.314 175.483 175.800 -0.005 0.000 1.126 5089 F CA -1.043 56.954 58.000 -0.004 0.000 0.937 5089 F CB 1.421 40.413 39.000 -0.013 0.000 1.146 5089 F HN 0.197 nan 8.300 nan 0.000 0.442 5090 L N 4.066 125.370 121.223 0.135 0.000 2.316 5090 L HA 0.532 4.870 4.340 -0.003 0.000 0.280 5090 L C -0.162 176.757 176.870 0.082 0.000 1.006 5090 L CA -0.741 54.148 54.840 0.082 0.000 0.836 5090 L CB 1.829 43.908 42.059 0.034 0.000 1.221 5090 L HN 0.579 nan 8.230 nan 0.000 0.418 5091 R N 3.106 123.649 120.500 0.071 0.000 2.357 5091 R HA 0.574 4.912 4.340 -0.003 0.000 0.296 5091 R C -0.963 175.357 176.300 0.034 0.000 1.052 5091 R CA -0.367 55.766 56.100 0.054 0.000 0.988 5091 R CB 1.126 31.450 30.300 0.040 0.000 1.025 5091 R HN 0.550 nan 8.270 nan 0.000 0.469 5092 I N 3.217 123.804 120.570 0.029 0.000 2.545 5092 I HA 0.744 4.912 4.170 -0.003 0.000 0.292 5092 I C -0.743 175.383 176.117 0.015 0.000 1.040 5092 I CA -0.154 61.157 61.300 0.018 0.000 1.068 5092 I CB 2.141 40.148 38.000 0.012 0.000 1.251 5092 I HN 0.760 nan 8.210 nan 0.000 0.424 5093 G N 3.591 112.400 108.800 0.014 0.000 2.645 5093 G HA2 0.648 4.606 3.960 -0.003 0.000 0.292 5093 G HA3 0.648 4.606 3.960 -0.003 0.000 0.292 5093 G C -1.390 173.518 174.900 0.013 0.000 1.415 5093 G CA -0.222 44.886 45.100 0.013 0.000 0.785 5093 G HN 0.713 nan 8.290 nan 0.000 0.483 5094 T N -2.538 112.024 114.554 0.014 0.000 2.885 5094 T HA 0.783 5.131 4.350 -0.003 0.000 0.285 5094 T C -0.424 174.291 174.700 0.024 0.000 1.019 5094 T CA -0.651 61.460 62.100 0.018 0.000 1.010 5094 T CB 2.168 71.044 68.868 0.013 0.000 1.022 5094 T HN 0.936 nan 8.240 nan 0.000 0.466 5095 T N 0.199 114.767 114.554 0.024 0.000 2.843 5095 T HA 0.701 5.049 4.350 -0.003 0.000 0.302 5095 T C 0.298 175.010 174.700 0.020 0.000 1.232 5095 T CA -0.103 62.013 62.100 0.025 0.000 1.009 5095 T CB 1.286 70.165 68.868 0.017 0.000 1.254 5095 T HN 1.108 nan 8.240 nan 0.000 0.504 5096 G N 0.600 109.411 108.800 0.019 0.000 2.543 5096 G HA2 0.733 4.691 3.960 -0.003 0.000 0.290 5096 G HA3 0.733 4.691 3.960 -0.003 0.000 0.290 5096 G C -0.595 174.299 174.900 -0.010 0.000 1.310 5096 G CA -0.116 44.989 45.100 0.008 0.000 1.025 5096 G HN 1.059 nan 8.290 nan 0.000 0.502 5097 A N -1.101 121.702 122.820 -0.028 0.000 2.515 5097 A HA 0.620 4.938 4.320 -0.003 0.000 0.296 5097 A C 0.205 177.749 177.584 -0.067 0.000 1.094 5097 A CA -0.513 51.480 52.037 -0.074 0.000 0.718 5097 A CB 1.294 20.222 19.000 -0.120 0.000 1.307 5097 A HN 1.238 nan 8.150 nan 0.000 0.408 5098 I N -2.370 118.138 120.570 -0.103 0.000 4.009 5098 I HA 0.309 4.477 4.170 -0.003 0.000 0.331 5098 I C -0.493 175.574 176.117 -0.084 0.000 1.462 5098 I CA -0.144 61.114 61.300 -0.069 0.000 1.117 5098 I CB 0.355 38.307 38.000 -0.080 0.000 1.091 5098 I HN 0.323 nan 8.210 nan 0.000 0.410 5099 Q N 1.926 121.627 119.800 -0.164 0.000 2.316 5099 Q HA 0.397 4.735 4.340 -0.003 0.000 0.264 5099 Q C -2.047 173.815 176.000 -0.230 0.000 0.987 5099 Q CA -1.877 53.804 55.803 -0.204 0.000 0.852 5099 Q CB 2.125 30.619 28.738 -0.407 0.000 1.287 5099 Q HN -0.005 nan 8.270 nan 0.000 0.448 5100 P HA -0.152 nan 4.420 nan 0.000 0.222 5100 P C 0.876 178.154 177.300 -0.037 0.000 1.147 5100 P CA 1.319 64.399 63.100 -0.034 0.000 0.790 5100 P CB 0.117 31.837 31.700 0.032 0.000 0.780 5101 H N -1.671 117.368 119.070 -0.053 0.000 2.548 5101 H HA 0.157 4.710 4.556 -0.004 0.000 0.268 5101 H C 0.504 175.788 175.328 -0.074 0.000 0.975 5101 H CA -0.003 56.018 56.048 -0.044 0.000 1.195 5101 H CB -0.541 29.200 29.762 -0.035 0.000 1.397 5101 H HN 0.137 nan 8.280 nan 0.000 0.572 5102 I N 3.504 123.759 120.570 -0.525 0.000 2.312 5102 I HA 0.058 4.226 4.170 -0.003 0.000 0.291 5102 I C -0.282 175.760 176.117 -0.126 0.000 1.031 5102 I CA -0.398 60.660 61.300 -0.403 0.000 1.293 5102 I CB 0.707 38.353 38.000 -0.590 0.000 1.403 5102 I HN 0.110 nan 8.210 nan 0.000 0.484 5103 N N 5.299 124.003 118.700 0.007 0.000 2.472 5103 N HA 0.355 5.093 4.740 -0.003 0.000 0.289 5103 N C -0.470 175.059 175.510 0.031 0.000 1.156 5103 N CA -0.645 52.418 53.050 0.021 0.000 0.940 5103 N CB 1.918 40.433 38.487 0.046 0.000 1.200 5103 N HN 0.140 nan 8.380 nan 0.000 0.511 5104 V N 0.711 120.639 119.914 0.024 0.000 2.694 5104 V HA 0.224 4.342 4.120 -0.003 0.000 0.306 5104 V C 1.549 177.669 176.094 0.043 0.000 1.054 5104 V CA 1.497 63.815 62.300 0.030 0.000 1.161 5104 V CB 0.148 31.985 31.823 0.025 0.000 0.916 5104 V HN 1.068 nan 8.190 nan 0.000 0.490 5105 G N 3.579 112.410 108.800 0.053 0.000 2.254 5105 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.225 5105 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.225 5105 G C -0.012 174.924 174.900 0.059 0.000 1.003 5105 G CA 0.042 45.184 45.100 0.069 0.000 0.622 5105 G HN 0.670 nan 8.290 nan 0.000 0.507 5106 D N 0.177 120.614 120.400 0.063 0.000 2.361 5106 D HA 0.510 5.148 4.640 -0.003 0.000 0.239 5106 D C 0.461 176.800 176.300 0.065 0.000 1.200 5106 D CA 0.143 54.184 54.000 0.069 0.000 0.915 5106 D CB 1.642 42.551 40.800 0.182 0.000 1.170 5106 D HN 0.240 nan 8.370 nan 0.000 0.444 5107 V N 1.609 121.545 119.914 0.036 0.000 2.555 5107 V HA 0.379 4.497 4.120 -0.003 0.000 0.302 5107 V C -0.151 175.976 176.094 0.055 0.000 1.038 5107 V CA -0.762 61.558 62.300 0.033 0.000 0.887 5107 V CB 1.550 33.372 31.823 -0.002 0.000 0.991 5107 V HN 0.271 nan 8.190 nan 0.000 0.434 5108 L N 4.994 126.251 121.223 0.057 0.000 2.313 5108 L HA 0.665 5.003 4.340 -0.003 0.000 0.283 5108 L C -0.757 176.131 176.870 0.031 0.000 1.013 5108 L CA -0.800 54.078 54.840 0.064 0.000 0.816 5108 L CB 1.873 43.961 42.059 0.050 0.000 1.236 5108 L HN 0.309 nan 8.230 nan 0.000 0.419 5109 V N 1.776 121.706 119.914 0.027 0.000 2.417 5109 V HA 0.337 4.455 4.120 -0.003 0.000 0.291 5109 V C 0.208 176.309 176.094 0.011 0.000 1.024 5109 V CA -0.383 61.922 62.300 0.009 0.000 0.861 5109 V CB 1.859 33.678 31.823 -0.006 0.000 0.985 5109 V HN 0.742 nan 8.190 nan 0.000 0.436 5110 T N 3.213 117.770 114.554 0.004 0.000 2.744 5110 T HA 0.228 4.576 4.350 -0.003 0.000 0.291 5110 T C 1.258 175.960 174.700 0.003 0.000 0.957 5110 T CA 0.133 62.233 62.100 -0.000 0.000 1.002 5110 T CB 1.247 70.110 68.868 -0.008 0.000 0.919 5110 T HN 0.956 nan 8.240 nan 0.000 0.468 5111 T N 0.424 114.982 114.554 0.006 0.000 3.035 5111 T HA 0.519 4.867 4.350 -0.003 0.000 0.259 5111 T C 0.682 175.388 174.700 0.011 0.000 1.078 5111 T CA 0.235 62.344 62.100 0.016 0.000 1.132 5111 T CB 0.186 69.069 68.868 0.025 0.000 0.900 5111 T HN 0.777 nan 8.240 nan 0.000 0.480 5112 A N -0.048 122.770 122.820 -0.005 0.000 2.567 5112 A HA 0.655 4.973 4.320 -0.003 0.000 0.291 5112 A C -1.098 176.465 177.584 -0.035 0.000 1.048 5112 A CA -0.852 51.177 52.037 -0.013 0.000 0.661 5112 A CB 1.009 19.999 19.000 -0.016 0.000 1.288 5112 A HN 0.185 nan 8.150 nan 0.000 0.424 5113 S N -0.285 115.391 115.700 -0.039 0.000 2.536 5113 S HA 0.604 5.072 4.470 -0.003 0.000 0.298 5113 S C -0.349 174.193 174.600 -0.097 0.000 1.083 5113 S CA -0.563 57.594 58.200 -0.072 0.000 0.995 5113 S CB 1.706 64.874 63.200 -0.053 0.000 1.058 5113 S HN 0.956 nan 8.310 nan 0.000 0.488 5114 V N 3.270 123.073 119.914 -0.185 0.000 2.521 5114 V HA 0.162 4.280 4.120 -0.003 0.000 0.286 5114 V C 0.609 176.612 176.094 -0.153 0.000 1.034 5114 V CA 0.051 62.201 62.300 -0.250 0.000 1.045 5114 V CB -0.085 31.383 31.823 -0.592 0.000 0.974 5114 V HN 0.698 nan 8.190 nan 0.000 0.480 5115 R N 5.390 125.852 120.500 -0.064 0.000 2.891 5115 R HA 0.317 4.655 4.340 -0.003 0.000 0.248 5115 R C -0.000 176.330 176.300 0.051 0.000 1.439 5115 R CA -0.121 55.985 56.100 0.009 0.000 1.288 5115 R CB 0.012 30.342 30.300 0.050 0.000 1.212 5115 R HN 0.665 nan 8.270 nan 0.000 0.605 5116 L N 2.158 123.416 121.223 0.058 0.000 2.912 5116 L HA 0.141 4.479 4.340 -0.003 0.000 0.240 5116 L C 0.228 177.185 176.870 0.144 0.000 1.262 5116 L CA -0.260 54.683 54.840 0.171 0.000 1.058 5116 L CB -0.677 41.529 42.059 0.245 0.000 1.383 5116 L HN 0.508 nan 8.230 nan 0.000 0.512 5117 D N -1.440 119.019 120.400 0.098 0.000 2.654 5117 D HA 0.334 4.972 4.640 -0.003 0.000 0.255 5117 D C 0.712 177.058 176.300 0.077 0.000 1.101 5117 D CA -0.333 53.710 54.000 0.071 0.000 1.116 5117 D CB 1.798 42.622 40.800 0.040 0.000 1.348 5117 D HN -0.077 nan 8.370 nan 0.000 0.609 5118 G N -1.190 107.637 108.800 0.045 0.000 2.747 5118 G HA2 0.251 4.209 3.960 -0.003 0.000 0.202 5118 G HA3 0.251 4.209 3.960 -0.003 0.000 0.202 5118 G C 1.263 176.151 174.900 -0.021 0.000 1.090 5118 G CA 0.593 45.719 45.100 0.043 0.000 0.779 5118 G HN 0.614 nan 8.290 nan 0.000 0.535 5119 A N 1.764 124.528 122.820 -0.093 0.000 1.969 5119 A HA 0.021 4.339 4.320 -0.003 0.000 0.218 5119 A C 2.661 180.310 177.584 0.108 0.000 1.169 5119 A CA 2.306 54.236 52.037 -0.178 0.000 0.635 5119 A CB -0.654 18.301 19.000 -0.075 0.000 0.810 5119 A HN 0.711 nan 8.150 nan 0.000 0.445 5120 S N 0.390 116.178 115.700 0.147 0.000 2.383 5120 S HA -0.146 4.322 4.470 -0.003 0.000 0.229 5120 S C 1.698 176.446 174.600 0.247 0.000 1.030 5120 S CA 1.545 59.879 58.200 0.223 0.000 1.002 5120 S CB -0.794 62.483 63.200 0.129 0.000 0.829 5120 S HN 0.457 nan 8.310 nan 0.000 0.467 5121 L N 0.775 122.119 121.223 0.201 0.000 2.456 5121 L HA 0.004 4.342 4.340 -0.003 0.000 0.224 5121 L C 2.207 179.171 176.870 0.157 0.000 1.148 5121 L CA 1.006 55.952 54.840 0.177 0.000 0.825 5121 L CB -0.670 41.491 42.059 0.170 0.000 0.937 5121 L HN 0.512 nan 8.230 nan 0.000 0.450 5122 H N -1.952 117.053 119.070 -0.109 0.000 2.539 5122 H HA 0.044 4.598 4.556 -0.003 0.000 0.267 5122 H C 1.158 176.095 175.328 -0.651 0.000 0.982 5122 H CA 0.377 56.203 56.048 -0.369 0.000 1.146 5122 H CB 0.478 29.955 29.762 -0.476 0.000 1.382 5122 H HN 0.333 nan 8.280 nan 0.000 0.577 5123 F N -0.236 119.734 119.950 0.034 0.000 2.699 5123 F HA 0.437 4.962 4.527 -0.004 0.000 0.295 5123 F C 0.803 176.515 175.800 -0.147 0.000 1.052 5123 F CA 0.009 57.971 58.000 -0.064 0.000 1.239 5123 F CB 1.049 39.997 39.000 -0.087 0.000 1.018 5123 F HN -0.039 nan 8.300 nan 0.000 0.627 5124 A N 0.418 123.258 122.820 0.033 0.000 2.589 5124 A HA 0.618 4.936 4.320 -0.003 0.000 0.296 5124 A C -2.809 174.792 177.584 0.029 0.000 1.062 5124 A CA -1.330 50.656 52.037 -0.086 0.000 0.686 5124 A CB 0.658 19.424 19.000 -0.391 0.000 1.282 5124 A HN -0.172 nan 8.150 nan 0.000 0.404 5125 P HA 0.148 nan 4.420 nan 0.000 0.273 5125 P C 0.807 178.184 177.300 0.129 0.000 1.250 5125 P CA -0.251 62.895 63.100 0.077 0.000 0.793 5125 P CB 0.486 32.227 31.700 0.068 0.000 1.011 5126 M N 0.898 120.562 119.600 0.106 0.000 2.279 5126 M HA -0.154 4.324 4.480 -0.003 0.000 0.264 5126 M C 1.482 177.855 176.300 0.122 0.000 1.062 5126 M CA 1.884 57.251 55.300 0.112 0.000 1.099 5126 M CB -1.237 31.414 32.600 0.086 0.000 1.394 5126 M HN 0.273 nan 8.290 nan 0.000 0.426 5127 E N -0.761 119.510 120.200 0.119 0.000 2.265 5127 E HA -0.081 4.267 4.350 -0.003 0.000 0.196 5127 E C 0.190 176.861 176.600 0.120 0.000 0.996 5127 E CA 0.579 57.040 56.400 0.101 0.000 0.832 5127 E CB -0.441 29.312 29.700 0.088 0.000 0.756 5127 E HN 0.504 nan 8.360 nan 0.000 0.491 5128 F N 2.194 122.163 119.950 0.032 0.000 2.443 5128 F HA 0.193 4.718 4.527 -0.003 0.000 0.353 5128 F C -2.000 173.816 175.800 0.027 0.000 1.101 5128 F CA -2.777 55.241 58.000 0.031 0.000 1.226 5128 F CB 0.671 39.695 39.000 0.040 0.000 1.140 5128 F HN -0.132 nan 8.300 nan 0.000 0.557 5129 P HA 0.161 nan 4.420 nan 0.000 0.281 5129 P C -1.286 176.025 177.300 0.018 0.000 1.252 5129 P CA -0.415 62.596 63.100 -0.149 0.000 0.778 5129 P CB 1.328 32.875 31.700 -0.254 0.000 0.895 5130 A N 4.015 126.878 122.820 0.073 0.000 3.026 5130 A HA 0.256 4.574 4.320 -0.003 0.000 0.272 5130 A C 0.267 177.873 177.584 0.038 0.000 1.782 5130 A CA -0.288 51.803 52.037 0.090 0.000 1.451 5130 A CB -0.944 18.089 19.000 0.055 0.000 1.081 5130 A HN 0.467 nan 8.150 nan 0.000 0.611 5131 V N 1.935 121.872 119.914 0.038 0.000 2.532 5131 V HA 0.701 4.819 4.120 -0.003 0.000 0.295 5131 V C 0.639 176.759 176.094 0.043 0.000 1.041 5131 V CA -0.222 62.088 62.300 0.017 0.000 0.926 5131 V CB 1.401 33.210 31.823 -0.023 0.000 0.992 5131 V HN 0.923 nan 8.190 nan 0.000 0.457 5132 A N 4.278 127.121 122.820 0.039 0.000 2.332 5132 A HA 0.388 4.706 4.320 -0.003 0.000 0.258 5132 A C 0.063 177.690 177.584 0.072 0.000 1.087 5132 A CA -0.191 51.875 52.037 0.047 0.000 0.802 5132 A CB 0.158 19.177 19.000 0.032 0.000 1.042 5132 A HN 1.029 nan 8.150 nan 0.000 0.489 5133 D N -0.022 120.424 120.400 0.076 0.000 2.424 5133 D HA 0.110 4.748 4.640 -0.003 0.000 0.244 5133 D C 0.646 177.016 176.300 0.116 0.000 1.134 5133 D CA 0.039 54.099 54.000 0.102 0.000 0.881 5133 D CB 0.175 41.026 40.800 0.086 0.000 1.191 5133 D HN 0.386 nan 8.370 nan 0.000 0.445 5134 F N 3.904 123.862 119.950 0.014 0.000 2.186 5134 F HA -0.041 4.484 4.527 -0.004 0.000 0.299 5134 F C 1.976 177.781 175.800 0.010 0.000 1.090 5134 F CA 1.557 59.562 58.000 0.009 0.000 1.307 5134 F CB -0.241 38.762 39.000 0.005 0.000 1.019 5134 F HN 0.473 nan 8.300 nan 0.000 0.489 5135 A N -0.512 122.306 122.820 -0.002 0.000 1.898 5135 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 5135 A C 2.328 179.831 177.584 -0.136 0.000 1.181 5135 A CA 1.699 53.674 52.037 -0.103 0.000 0.620 5135 A CB -1.642 17.375 19.000 0.028 0.000 0.819 5135 A HN 0.560 nan 8.150 nan 0.000 0.442 5136 C N -1.106 118.154 119.300 -0.067 0.000 2.453 5136 C HA -0.071 4.387 4.460 -0.003 0.000 0.277 5136 C C 3.050 177.985 174.990 -0.092 0.000 1.262 5136 C CA 1.528 60.514 59.018 -0.053 0.000 1.718 5136 C CB -1.480 26.258 27.740 -0.003 0.000 2.031 5136 C HN 0.644 nan 8.230 nan 0.000 0.480 5137 T N 0.629 115.112 114.554 -0.118 0.000 2.746 5137 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 5137 T C 1.790 176.369 174.700 -0.200 0.000 1.039 5137 T CA 2.177 64.200 62.100 -0.129 0.000 1.142 5137 T CB -0.585 68.223 68.868 -0.100 0.000 0.866 5137 T HN 0.591 nan 8.240 nan 0.000 0.444 5138 T N 2.070 116.406 114.554 -0.365 0.000 2.684 5138 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 5138 T C 2.403 176.986 174.700 -0.195 0.000 1.036 5138 T CA 1.298 63.179 62.100 -0.365 0.000 1.148 5138 T CB -0.625 67.900 68.868 -0.572 0.000 0.863 5138 T HN 0.454 nan 8.240 nan 0.000 0.436 5139 A N 1.095 123.820 122.820 -0.158 0.000 1.908 5139 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 5139 A C 2.323 179.863 177.584 -0.072 0.000 1.181 5139 A CA 1.308 53.289 52.037 -0.094 0.000 0.627 5139 A CB -0.860 18.098 19.000 -0.070 0.000 0.818 5139 A HN 0.484 nan 8.150 nan 0.000 0.445 5140 L N -0.750 120.431 121.223 -0.071 0.000 2.056 5140 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 5140 L C 2.517 179.355 176.870 -0.052 0.000 1.078 5140 L CA 1.010 55.820 54.840 -0.049 0.000 0.749 5140 L CB -0.540 41.496 42.059 -0.039 0.000 0.901 5140 L HN 0.240 nan 8.230 nan 0.000 0.433 5141 V N -0.210 119.663 119.914 -0.068 0.000 2.358 5141 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 5141 V C 2.329 178.388 176.094 -0.058 0.000 1.047 5141 V CA 1.730 63.992 62.300 -0.062 0.000 1.035 5141 V CB -0.413 31.368 31.823 -0.070 0.000 0.658 5141 V HN 0.453 nan 8.190 nan 0.000 0.452 5142 E N 0.122 120.284 120.200 -0.064 0.000 2.152 5142 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 5142 E C 2.280 178.855 176.600 -0.042 0.000 0.983 5142 E CA 1.097 57.465 56.400 -0.052 0.000 0.818 5142 E CB -0.249 29.418 29.700 -0.055 0.000 0.758 5142 E HN 0.603 nan 8.360 nan 0.000 0.467 5143 A N 1.435 124.230 122.820 -0.041 0.000 1.929 5143 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 5143 A C 2.367 179.933 177.584 -0.031 0.000 1.176 5143 A CA 1.362 53.380 52.037 -0.031 0.000 0.628 5143 A CB -0.431 18.553 19.000 -0.026 0.000 0.816 5143 A HN 0.274 nan 8.150 nan 0.000 0.444 5144 A N -0.029 122.769 122.820 -0.037 0.000 1.902 5144 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 5144 A C 2.130 179.681 177.584 -0.055 0.000 1.181 5144 A CA 1.966 53.977 52.037 -0.044 0.000 0.623 5144 A CB -0.433 18.538 19.000 -0.049 0.000 0.818 5144 A HN 0.534 nan 8.150 nan 0.000 0.443 5145 K N 0.372 120.742 120.400 -0.051 0.000 2.097 5145 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 5145 K C 2.176 178.749 176.600 -0.043 0.000 1.050 5145 K CA 1.636 57.893 56.287 -0.050 0.000 0.938 5145 K CB -0.187 32.287 32.500 -0.043 0.000 0.718 5145 K HN 0.598 nan 8.250 nan 0.000 0.442 5146 S N 0.835 116.514 115.700 -0.036 0.000 2.474 5146 S HA -0.117 4.351 4.470 -0.003 0.000 0.235 5146 S C 1.753 176.336 174.600 -0.030 0.000 0.997 5146 S CA 0.984 59.166 58.200 -0.029 0.000 0.949 5146 S CB -0.597 62.589 63.200 -0.023 0.000 0.766 5146 S HN 0.562 nan 8.310 nan 0.000 0.517 5147 I N -3.160 117.387 120.570 -0.039 0.000 4.018 5147 I HA 0.581 4.749 4.170 -0.003 0.000 0.337 5147 I C 1.173 177.241 176.117 -0.081 0.000 1.327 5147 I CA 0.061 61.334 61.300 -0.045 0.000 1.100 5147 I CB -0.165 37.817 38.000 -0.031 0.000 1.025 5147 I HN 0.290 nan 8.210 nan 0.000 0.396 5148 G N 1.970 110.724 108.800 -0.078 0.000 2.147 5148 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.244 5148 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.244 5148 G C 0.378 175.204 174.900 -0.124 0.000 1.005 5148 G CA 0.077 45.123 45.100 -0.089 0.000 0.713 5148 G HN 0.957 nan 8.290 nan 0.000 0.515 5149 A N 0.117 122.857 122.820 -0.135 0.000 2.425 5149 A HA 0.647 4.965 4.320 -0.003 0.000 0.249 5149 A C 0.913 178.418 177.584 -0.130 0.000 1.084 5149 A CA 0.894 52.838 52.037 -0.155 0.000 0.781 5149 A CB 0.345 19.267 19.000 -0.130 0.000 1.019 5149 A HN 0.876 nan 8.150 nan 0.000 0.490 5150 T N 3.246 117.721 114.554 -0.132 0.000 2.751 5150 T HA 0.370 4.718 4.350 -0.003 0.000 0.290 5150 T C 0.166 174.722 174.700 -0.240 0.000 0.919 5150 T CA 0.546 62.549 62.100 -0.162 0.000 1.136 5150 T CB -0.193 68.606 68.868 -0.116 0.000 0.875 5150 T HN 0.627 nan 8.240 nan 0.000 0.532 5151 T N 4.558 118.930 114.554 -0.302 0.000 2.829 5151 T HA 0.375 4.723 4.350 -0.003 0.000 0.280 5151 T C -0.495 173.953 174.700 -0.420 0.000 0.999 5151 T CA -0.804 61.133 62.100 -0.270 0.000 0.983 5151 T CB 0.860 69.649 68.868 -0.132 0.000 0.968 5151 T HN 0.526 nan 8.240 nan 0.000 0.446 5152 H N 1.204 120.279 119.070 0.009 0.000 2.489 5152 H HA 0.572 5.126 4.556 -0.003 0.000 0.343 5152 H C -0.921 174.413 175.328 0.010 0.000 1.086 5152 H CA -0.554 55.508 56.048 0.023 0.000 1.198 5152 H CB 1.782 31.562 29.762 0.031 0.000 1.490 5152 H HN 0.269 nan 8.280 nan 0.000 0.504 5153 V N 2.465 122.450 119.914 0.119 0.000 2.444 5153 V HA 0.693 4.811 4.120 -0.003 0.000 0.294 5153 V C 0.512 176.644 176.094 0.063 0.000 1.022 5153 V CA -0.212 62.126 62.300 0.063 0.000 0.850 5153 V CB 1.370 33.212 31.823 0.031 0.000 0.992 5153 V HN 1.101 nan 8.190 nan 0.000 0.426 5154 G N 3.418 112.244 108.800 0.042 0.000 2.441 5154 G HA2 0.389 4.347 3.960 -0.003 0.000 0.225 5154 G HA3 0.389 4.347 3.960 -0.003 0.000 0.225 5154 G C -1.499 173.402 174.900 0.003 0.000 1.200 5154 G CA -0.354 44.763 45.100 0.028 0.000 0.947 5154 G HN 0.495 nan 8.290 nan 0.000 0.484 5155 V N 0.963 120.869 119.914 -0.014 0.000 2.481 5155 V HA 0.665 4.782 4.120 -0.003 0.000 0.286 5155 V C 0.191 176.234 176.094 -0.084 0.000 1.042 5155 V CA -0.154 62.118 62.300 -0.047 0.000 0.928 5155 V CB 1.369 33.162 31.823 -0.050 0.000 0.986 5155 V HN 0.761 nan 8.190 nan 0.000 0.462 5156 T N 3.639 118.130 114.554 -0.104 0.000 2.856 5156 T HA 0.665 5.013 4.350 -0.003 0.000 0.283 5156 T C -0.074 174.502 174.700 -0.206 0.000 1.008 5156 T CA -0.297 61.721 62.100 -0.137 0.000 0.997 5156 T CB 1.654 70.473 68.868 -0.082 0.000 0.992 5156 T HN 0.898 nan 8.240 nan 0.000 0.454 5157 A N 2.120 124.763 122.820 -0.295 0.000 2.276 5157 A HA 0.634 4.952 4.320 -0.003 0.000 0.300 5157 A C 0.306 177.826 177.584 -0.106 0.000 1.235 5157 A CA -0.487 51.336 52.037 -0.357 0.000 0.867 5157 A CB 0.483 19.082 19.000 -0.668 0.000 1.137 5157 A HN 0.634 nan 8.150 nan 0.000 0.527 5158 S N 2.070 117.720 115.700 -0.083 0.000 2.520 5158 S HA 0.509 4.977 4.470 -0.003 0.000 0.324 5158 S C -0.184 174.424 174.600 0.013 0.000 1.069 5158 S CA -0.339 57.853 58.200 -0.013 0.000 1.121 5158 S CB 0.367 63.552 63.200 -0.024 0.000 0.971 5158 S HN 0.918 nan 8.310 nan 0.000 0.463 5159 S N 3.281 118.991 115.700 0.018 0.000 2.475 5159 S HA 0.334 4.802 4.470 -0.003 0.000 0.298 5159 S C 0.519 175.100 174.600 -0.032 0.000 1.119 5159 S CA -0.620 57.567 58.200 -0.022 0.000 1.085 5159 S CB 1.082 64.199 63.200 -0.138 0.000 1.028 5159 S HN 0.731 nan 8.310 nan 0.000 0.489 5160 D N 2.131 122.522 120.400 -0.016 0.000 2.350 5160 D HA 0.067 4.705 4.640 -0.003 0.000 0.216 5160 D C 0.818 177.103 176.300 -0.024 0.000 0.968 5160 D CA 0.904 54.900 54.000 -0.007 0.000 0.894 5160 D CB 0.142 40.955 40.800 0.022 0.000 0.909 5160 D HN 0.711 nan 8.370 nan 0.000 0.520 5161 T N -3.939 110.566 114.554 -0.082 0.000 2.907 5161 T HA 0.293 4.641 4.350 -0.003 0.000 0.292 5161 T C 0.515 175.151 174.700 -0.107 0.000 1.043 5161 T CA -0.893 61.169 62.100 -0.063 0.000 1.003 5161 T CB 1.293 70.113 68.868 -0.081 0.000 1.084 5161 T HN -0.129 nan 8.240 nan 0.000 0.483 5162 F N 0.191 120.007 119.950 -0.224 0.000 2.416 5162 F HA 0.199 4.724 4.527 -0.003 0.000 0.296 5162 F C 0.931 176.410 175.800 -0.535 0.000 1.099 5162 F CA 0.719 58.475 58.000 -0.407 0.000 1.427 5162 F CB -0.064 38.635 39.000 -0.501 0.000 1.079 5162 F HN 0.674 nan 8.300 nan 0.000 0.536 5163 Y N 0.577 120.828 120.300 -0.081 0.000 2.344 5163 Y HA 0.170 4.718 4.550 -0.004 0.000 0.261 5163 Y C -0.488 175.232 175.900 -0.300 0.000 1.080 5163 Y CA 0.352 58.358 58.100 -0.155 0.000 1.151 5163 Y CB -1.941 36.516 38.460 -0.005 0.000 1.059 5163 Y HN -0.226 nan 8.280 nan 0.000 0.490 5164 P HA -0.064 nan 4.420 nan 0.000 0.219 5164 P C 1.475 178.463 177.300 -0.520 0.000 1.150 5164 P CA 2.092 65.043 63.100 -0.248 0.000 0.814 5164 P CB -0.148 31.473 31.700 -0.132 0.000 0.787 5165 G N 0.197 108.570 108.800 -0.713 0.000 2.509 5165 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.218 5165 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.218 5165 G C 1.339 175.753 174.900 -0.810 0.000 1.124 5165 G CA 0.290 44.677 45.100 -1.188 0.000 0.776 5165 G HN 0.379 nan 8.290 nan 0.000 0.547 5166 Q N -0.453 118.881 119.800 -0.776 0.000 2.189 5166 Q HA 0.207 4.545 4.340 -0.003 0.000 0.221 5166 Q C -0.001 175.686 176.000 -0.521 0.000 0.848 5166 Q CA -0.264 54.876 55.803 -1.106 0.000 1.007 5166 Q CB 0.433 28.417 28.738 -1.258 0.000 1.116 5166 Q HN 0.602 nan 8.270 nan 0.000 0.481 5167 E N 1.762 121.755 120.200 -0.344 0.000 2.228 5167 E HA -0.238 4.110 4.350 -0.003 0.000 0.213 5167 E C -0.962 175.451 176.600 -0.310 0.000 1.282 5167 E CA 0.156 56.402 56.400 -0.257 0.000 0.707 5167 E CB -0.336 29.358 29.700 -0.009 0.000 1.150 5167 E HN 0.346 nan 8.360 nan 0.000 0.362 5168 R N 0.144 120.452 120.500 -0.320 0.000 2.349 5168 R HA 0.224 4.562 4.340 -0.003 0.000 0.299 5168 R C 0.210 176.362 176.300 -0.248 0.000 1.027 5168 R CA -0.238 55.765 56.100 -0.161 0.000 0.958 5168 R CB 0.518 30.803 30.300 -0.025 0.000 1.047 5168 R HN 0.206 nan 8.270 nan 0.000 0.468 5169 Y N 0.043 120.374 120.300 0.051 0.000 2.444 5169 Y HA 0.001 4.551 4.550 -0.001 0.000 0.249 5169 Y C 0.657 176.578 175.900 0.036 0.000 1.134 5169 Y CA -0.288 57.834 58.100 0.038 0.000 1.261 5169 Y CB 0.484 38.958 38.460 0.024 0.000 1.143 5169 Y HN 0.555 nan 8.280 nan 0.000 0.523 5170 D N 1.208 121.716 120.400 0.180 0.000 2.801 5170 D HA 0.052 4.690 4.640 -0.003 0.000 0.232 5170 D C 0.173 176.520 176.300 0.077 0.000 1.128 5170 D CA 0.220 54.299 54.000 0.132 0.000 1.003 5170 D CB -0.495 40.390 40.800 0.142 0.000 1.110 5170 D HN 0.238 nan 8.370 nan 0.000 0.477 5171 T N -3.747 110.825 114.554 0.030 0.000 2.838 5171 T HA 0.211 4.559 4.350 -0.003 0.000 0.292 5171 T C 0.781 175.479 174.700 -0.002 0.000 1.113 5171 T CA -0.914 61.152 62.100 -0.057 0.000 1.008 5171 T CB 1.013 69.825 68.868 -0.095 0.000 1.259 5171 T HN 0.009 nan 8.240 nan 0.000 0.520 5172 Y N 1.790 122.018 120.300 -0.119 0.000 2.081 5172 Y HA -0.155 4.393 4.550 -0.003 0.000 0.280 5172 Y C 2.773 178.652 175.900 -0.036 0.000 1.163 5172 Y CA 2.894 60.950 58.100 -0.073 0.000 1.135 5172 Y CB -0.648 37.761 38.460 -0.084 0.000 0.970 5172 Y HN 0.765 nan 8.280 nan 0.000 0.498 5173 S N -1.221 114.399 115.700 -0.134 0.000 2.446 5173 S HA 0.151 4.619 4.470 -0.003 0.000 0.225 5173 S C 1.932 176.474 174.600 -0.097 0.000 1.016 5173 S CA 0.640 58.726 58.200 -0.190 0.000 0.943 5173 S CB -0.650 62.530 63.200 -0.033 0.000 0.786 5173 S HN 1.017 nan 8.310 nan 0.000 0.508 5174 G N 1.716 110.504 108.800 -0.021 0.000 2.166 5174 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.260 5174 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.260 5174 G C 0.043 175.038 174.900 0.159 0.000 0.986 5174 G CA 0.557 45.699 45.100 0.071 0.000 0.683 5174 G HN 0.890 nan 8.290 nan 0.000 0.527 5175 R N -0.583 119.972 120.500 0.092 0.000 2.604 5175 R HA 0.691 5.029 4.340 -0.003 0.000 0.287 5175 R C -0.929 175.402 176.300 0.052 0.000 0.970 5175 R CA -0.645 55.522 56.100 0.112 0.000 0.946 5175 R CB 1.765 32.101 30.300 0.060 0.000 1.127 5175 R HN 0.141 nan 8.270 nan 0.000 0.473 5176 V N 4.531 124.493 119.914 0.080 0.000 2.531 5176 V HA 0.222 4.340 4.120 -0.003 0.000 0.301 5176 V C 0.021 176.175 176.094 0.100 0.000 1.034 5176 V CA -0.930 61.371 62.300 0.003 0.000 0.865 5176 V CB 1.649 33.355 31.823 -0.195 0.000 0.995 5176 V HN 0.695 nan 8.190 nan 0.000 0.424 5177 V N 5.825 125.811 119.914 0.120 0.000 3.032 5177 V HA 0.039 4.157 4.120 -0.003 0.000 0.307 5177 V C 1.878 178.038 176.094 0.110 0.000 1.097 5177 V CA 0.805 63.178 62.300 0.122 0.000 1.191 5177 V CB 0.898 32.810 31.823 0.148 0.000 0.964 5177 V HN 0.982 nan 8.190 nan 0.000 0.494 5178 R N 3.666 124.202 120.500 0.059 0.000 2.113 5178 R HA -0.235 4.103 4.340 -0.003 0.000 0.244 5178 R C 2.305 178.591 176.300 -0.023 0.000 1.142 5178 R CA 2.577 58.692 56.100 0.025 0.000 0.953 5178 R CB -0.389 29.914 30.300 0.006 0.000 0.860 5178 R HN 0.842 nan 8.270 nan 0.000 0.438 5179 R N -0.754 119.695 120.500 -0.086 0.000 2.133 5179 R HA -0.183 4.155 4.340 -0.003 0.000 0.247 5179 R C 1.223 177.292 176.300 -0.384 0.000 1.151 5179 R CA 2.048 57.977 56.100 -0.284 0.000 0.971 5179 R CB -0.196 29.840 30.300 -0.440 0.000 0.866 5179 R HN 0.289 nan 8.270 nan 0.000 0.447 5180 F N 0.176 120.142 119.950 0.027 0.000 2.678 5180 F HA 0.303 4.828 4.527 -0.004 0.000 0.305 5180 F C 0.523 176.326 175.800 0.005 0.000 1.090 5180 F CA -0.215 57.800 58.000 0.024 0.000 1.272 5180 F CB 0.271 39.286 39.000 0.025 0.000 1.060 5180 F HN -0.195 nan 8.300 nan 0.000 0.576 5181 K N 0.352 120.839 120.400 0.145 0.000 2.416 5181 K HA 0.330 4.648 4.320 -0.003 0.000 0.283 5181 K C 1.241 177.886 176.600 0.074 0.000 1.037 5181 K CA 0.949 57.322 56.287 0.144 0.000 0.995 5181 K CB 0.125 32.701 32.500 0.125 0.000 0.938 5181 K HN 0.367 nan 8.250 nan 0.000 0.475 5182 G N 2.183 111.040 108.800 0.096 0.000 2.184 5182 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.264 5182 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.264 5182 G C 0.850 175.708 174.900 -0.070 0.000 0.975 5182 G CA 0.911 46.020 45.100 0.017 0.000 0.642 5182 G HN 0.746 nan 8.290 nan 0.000 0.536 5183 S N -0.535 115.130 115.700 -0.058 0.000 2.383 5183 S HA 0.009 4.477 4.470 -0.003 0.000 0.227 5183 S C 2.275 176.672 174.600 -0.338 0.000 1.026 5183 S CA 1.739 59.774 58.200 -0.275 0.000 0.981 5183 S CB -0.289 62.910 63.200 -0.001 0.000 0.818 5183 S HN 0.729 nan 8.310 nan 0.000 0.472 5184 M N 1.427 121.051 119.600 0.040 0.000 2.086 5184 M HA -0.106 4.372 4.480 -0.003 0.000 0.261 5184 M C 2.475 178.800 176.300 0.042 0.000 1.067 5184 M CA 2.027 57.435 55.300 0.180 0.000 1.116 5184 M CB -0.271 32.490 32.600 0.268 0.000 1.348 5184 M HN 0.345 nan 8.290 nan 0.000 0.407 5185 E N 0.567 120.763 120.200 -0.006 0.000 2.153 5185 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 5185 E C 1.574 178.133 176.600 -0.068 0.000 0.988 5185 E CA 1.703 58.092 56.400 -0.018 0.000 0.811 5185 E CB -0.140 29.550 29.700 -0.016 0.000 0.746 5185 E HN 0.691 nan 8.360 nan 0.000 0.466 5186 E N -0.550 119.531 120.200 -0.198 0.000 2.047 5186 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 5186 E C 2.064 178.584 176.600 -0.134 0.000 0.987 5186 E CA 1.432 57.673 56.400 -0.264 0.000 0.799 5186 E CB -0.346 29.047 29.700 -0.511 0.000 0.752 5186 E HN 0.425 nan 8.360 nan 0.000 0.449 5187 W N 1.394 122.702 121.300 0.012 0.000 2.363 5187 W HA -0.168 4.491 4.660 -0.002 0.000 0.296 5187 W C 2.450 178.939 176.519 -0.050 0.000 1.212 5187 W CA 0.230 57.555 57.345 -0.033 0.000 1.260 5187 W CB -0.161 29.243 29.460 -0.095 0.000 1.131 5187 W HN 0.104 nan 8.180 nan 0.000 0.530 5188 Q N 0.440 120.331 119.800 0.151 0.000 2.084 5188 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 5188 Q C 2.493 178.535 176.000 0.070 0.000 0.978 5188 Q CA 1.785 57.636 55.803 0.080 0.000 0.844 5188 Q CB -0.580 28.188 28.738 0.050 0.000 0.898 5188 Q HN 0.331 nan 8.270 nan 0.000 0.426 5189 A N 0.354 123.207 122.820 0.055 0.000 2.015 5189 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 5189 A C 1.784 179.402 177.584 0.057 0.000 1.163 5189 A CA 0.988 53.049 52.037 0.040 0.000 0.646 5189 A CB -0.261 18.747 19.000 0.013 0.000 0.806 5189 A HN 0.297 nan 8.150 nan 0.000 0.448 5190 M N -1.127 118.530 119.600 0.095 0.000 2.563 5190 M HA 0.189 4.667 4.480 -0.003 0.000 0.231 5190 M C 1.259 177.613 176.300 0.090 0.000 1.136 5190 M CA 0.696 56.061 55.300 0.109 0.000 1.026 5190 M CB 0.262 32.974 32.600 0.186 0.000 1.597 5190 M HN 0.581 nan 8.290 nan 0.000 0.495 5191 G N 0.719 109.566 108.800 0.078 0.000 2.143 5191 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.249 5191 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.249 5191 G C 0.081 175.006 174.900 0.041 0.000 0.981 5191 G CA -0.204 44.934 45.100 0.062 0.000 0.665 5191 G HN 0.321 nan 8.290 nan 0.000 0.528 5192 V N 1.556 121.491 119.914 0.034 0.000 2.673 5192 V HA 0.190 4.308 4.120 -0.003 0.000 0.303 5192 V C 1.867 177.912 176.094 -0.081 0.000 1.046 5192 V CA 1.107 63.382 62.300 -0.042 0.000 1.126 5192 V CB 1.255 33.029 31.823 -0.081 0.000 0.934 5192 V HN 0.397 nan 8.190 nan 0.000 0.487 5193 M N 3.134 122.670 119.600 -0.107 0.000 2.287 5193 M HA 0.102 4.580 4.480 -0.003 0.000 0.266 5193 M C 0.632 176.833 176.300 -0.165 0.000 1.079 5193 M CA 1.004 56.228 55.300 -0.127 0.000 1.146 5193 M CB 0.036 32.582 32.600 -0.090 0.000 1.374 5193 M HN 0.977 nan 8.290 nan 0.000 0.435 5194 N N -1.906 116.675 118.700 -0.200 0.000 3.322 5194 N HA 0.089 4.827 4.740 -0.003 0.000 0.233 5194 N C -2.048 173.313 175.510 -0.247 0.000 1.399 5194 N CA -0.654 52.286 53.050 -0.183 0.000 0.894 5194 N CB 1.016 39.450 38.487 -0.088 0.000 1.440 5194 N HN -0.107 nan 8.380 nan 0.000 0.503 5195 Y N 0.022 120.272 120.300 -0.084 0.000 2.387 5195 Y HA 0.507 5.054 4.550 -0.004 0.000 0.336 5195 Y C 0.516 176.361 175.900 -0.091 0.000 1.067 5195 Y CA 0.013 58.050 58.100 -0.107 0.000 1.114 5195 Y CB 1.503 39.883 38.460 -0.133 0.000 1.208 5195 Y HN 0.803 nan 8.280 nan 0.000 0.458 5196 E N -0.205 120.054 120.200 0.099 0.000 2.368 5196 E HA 0.511 4.859 4.350 -0.003 0.000 0.257 5196 E C -1.028 175.590 176.600 0.030 0.000 1.022 5196 E CA -0.738 55.691 56.400 0.048 0.000 0.886 5196 E CB 1.120 30.837 29.700 0.028 0.000 1.740 5196 E HN 0.466 nan 8.360 nan 0.000 0.456 5197 M N -0.580 119.032 119.600 0.021 0.000 2.340 5197 M HA 0.333 4.811 4.480 -0.003 0.000 0.345 5197 M C -0.164 176.140 176.300 0.006 0.000 1.008 5197 M CA 0.233 55.540 55.300 0.012 0.000 0.987 5197 M CB 0.688 33.301 32.600 0.021 0.000 1.598 5197 M HN 0.515 nan 8.290 nan 0.000 0.569 5198 E N -0.792 119.410 120.200 0.004 0.000 2.568 5198 E HA 0.072 4.420 4.350 -0.003 0.000 0.220 5198 E C 1.758 178.349 176.600 -0.015 0.000 0.869 5198 E CA 0.463 56.861 56.400 -0.004 0.000 1.268 5198 E CB 0.480 30.181 29.700 0.001 0.000 1.252 5198 E HN 0.299 nan 8.360 nan 0.000 0.606 5199 S N 0.556 116.248 115.700 -0.012 0.000 2.406 5199 S HA 0.007 4.475 4.470 -0.003 0.000 0.228 5199 S C 2.196 176.783 174.600 -0.022 0.000 1.020 5199 S CA 0.762 58.950 58.200 -0.018 0.000 0.965 5199 S CB -0.117 63.074 63.200 -0.015 0.000 0.798 5199 S HN 0.209 nan 8.310 nan 0.000 0.488 5200 A N 1.952 124.762 122.820 -0.015 0.000 1.883 5200 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 5200 A C 2.432 180.013 177.584 -0.004 0.000 1.186 5200 A CA 2.203 54.239 52.037 -0.002 0.000 0.624 5200 A CB -1.736 17.268 19.000 0.007 0.000 0.822 5200 A HN 0.569 nan 8.150 nan 0.000 0.444 5201 T N 0.074 114.618 114.554 -0.016 0.000 2.674 5201 T HA -0.143 4.205 4.350 -0.003 0.000 0.265 5201 T C 1.878 176.495 174.700 -0.138 0.000 1.039 5201 T CA 1.542 63.616 62.100 -0.043 0.000 1.150 5201 T CB -0.472 68.378 68.868 -0.029 0.000 0.864 5201 T HN 0.343 nan 8.240 nan 0.000 0.427 5202 L N 1.016 122.163 121.223 -0.126 0.000 1.990 5202 L HA -0.050 4.288 4.340 -0.003 0.000 0.213 5202 L C 2.215 178.989 176.870 -0.160 0.000 1.072 5202 L CA 1.747 56.480 54.840 -0.178 0.000 0.755 5202 L CB -0.704 41.286 42.059 -0.115 0.000 0.889 5202 L HN 0.254 nan 8.230 nan 0.000 0.432 5203 L N -1.433 119.745 121.223 -0.075 0.000 2.056 5203 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 5203 L C 2.341 179.209 176.870 -0.004 0.000 1.078 5203 L CA 1.605 56.430 54.840 -0.025 0.000 0.749 5203 L CB -1.093 40.971 42.059 0.008 0.000 0.901 5203 L HN 0.300 nan 8.230 nan 0.000 0.433 5204 T N 0.608 115.158 114.554 -0.006 0.000 2.737 5204 T HA -0.191 4.157 4.350 -0.003 0.000 0.265 5204 T C 1.868 176.493 174.700 -0.126 0.000 1.038 5204 T CA 1.821 63.946 62.100 0.041 0.000 1.144 5204 T CB -0.222 68.693 68.868 0.078 0.000 0.866 5204 T HN 0.434 nan 8.240 nan 0.000 0.434 5205 M N 0.213 119.604 119.600 -0.348 0.000 2.229 5205 M HA -0.006 4.472 4.480 -0.003 0.000 0.264 5205 M C 2.216 178.269 176.300 -0.412 0.000 1.063 5205 M CA 1.443 56.313 55.300 -0.716 0.000 1.114 5205 M CB -1.099 30.618 32.600 -1.473 0.000 1.387 5205 M HN 0.175 nan 8.290 nan 0.000 0.420 5206 C N 1.360 120.498 119.300 -0.269 0.000 2.500 5206 C HA 0.179 4.637 4.460 -0.003 0.000 0.279 5206 C C 3.290 178.270 174.990 -0.017 0.000 1.288 5206 C CA 0.972 59.908 59.018 -0.136 0.000 1.710 5206 C CB -1.108 26.578 27.740 -0.090 0.000 2.052 5206 C HN 0.758 nan 8.230 nan 0.000 0.488 5207 A N 1.016 123.865 122.820 0.049 0.000 2.019 5207 A HA -0.128 4.190 4.320 -0.003 0.000 0.219 5207 A C 2.120 179.824 177.584 0.199 0.000 1.164 5207 A CA 2.112 54.255 52.037 0.177 0.000 0.644 5207 A CB -0.577 18.606 19.000 0.305 0.000 0.805 5207 A HN 0.717 nan 8.150 nan 0.000 0.449 5208 S N -2.019 113.676 115.700 -0.008 0.000 2.577 5208 S HA 0.197 4.665 4.470 -0.003 0.000 0.219 5208 S C 0.863 175.415 174.600 -0.080 0.000 0.962 5208 S CA 0.175 58.257 58.200 -0.197 0.000 0.921 5208 S CB 0.103 62.943 63.200 -0.599 0.000 0.789 5208 S HN 0.622 nan 8.310 nan 0.000 0.497 5209 Q N 0.203 119.986 119.800 -0.029 0.000 2.057 5209 Q HA 0.334 4.672 4.340 -0.003 0.000 0.216 5209 Q C 0.644 176.661 176.000 0.028 0.000 0.788 5209 Q CA 0.066 55.866 55.803 -0.004 0.000 1.053 5209 Q CB 1.094 29.818 28.738 -0.023 0.000 1.210 5209 Q HN 0.632 nan 8.270 nan 0.000 0.455 5210 G N 1.463 110.292 108.800 0.047 0.000 2.160 5210 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.251 5210 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.251 5210 G C -0.081 174.863 174.900 0.073 0.000 1.008 5210 G CA 0.225 45.361 45.100 0.061 0.000 0.724 5210 G HN 0.258 nan 8.290 nan 0.000 0.514 5211 L N -0.349 120.923 121.223 0.082 0.000 2.331 5211 L HA 0.635 4.973 4.340 -0.003 0.000 0.275 5211 L C 0.975 177.927 176.870 0.137 0.000 1.022 5211 L CA -1.136 53.786 54.840 0.136 0.000 0.812 5211 L CB 1.292 43.463 42.059 0.187 0.000 1.257 5211 L HN 0.058 nan 8.230 nan 0.000 0.435 5212 R N 1.834 122.426 120.500 0.154 0.000 2.297 5212 R HA 0.757 5.095 4.340 -0.003 0.000 0.308 5212 R C -0.658 175.747 176.300 0.176 0.000 1.029 5212 R CA -0.459 55.718 56.100 0.128 0.000 0.929 5212 R CB 1.493 31.843 30.300 0.084 0.000 1.046 5212 R HN 0.719 nan 8.270 nan 0.000 0.461 5213 A N 1.380 124.276 122.820 0.127 0.000 2.498 5213 A HA 0.845 5.163 4.320 -0.003 0.000 0.298 5213 A C -0.755 176.872 177.584 0.072 0.000 1.075 5213 A CA -0.625 51.486 52.037 0.124 0.000 0.714 5213 A CB 2.283 21.334 19.000 0.085 0.000 1.299 5213 A HN 0.765 nan 8.150 nan 0.000 0.407 5214 G N -0.364 108.474 108.800 0.064 0.000 2.695 5214 G HA2 0.670 4.628 3.960 -0.003 0.000 0.290 5214 G HA3 0.670 4.628 3.960 -0.003 0.000 0.290 5214 G C -1.232 173.686 174.900 0.030 0.000 1.410 5214 G CA -0.408 44.711 45.100 0.032 0.000 0.844 5214 G HN 1.136 nan 8.290 nan 0.000 0.478 5215 M N 1.125 120.735 119.600 0.016 0.000 2.371 5215 M HA 0.687 5.165 4.480 -0.003 0.000 0.287 5215 M C -1.944 174.361 176.300 0.008 0.000 1.149 5215 M CA -0.822 54.487 55.300 0.015 0.000 0.929 5215 M CB 2.308 34.915 32.600 0.011 0.000 1.683 5215 M HN 0.680 nan 8.290 nan 0.000 0.470 5216 V N 3.858 123.778 119.914 0.011 0.000 2.876 5216 V HA 1.048 5.166 4.120 -0.003 0.000 0.312 5216 V C -1.582 174.520 176.094 0.014 0.000 1.085 5216 V CA -0.034 62.272 62.300 0.010 0.000 0.945 5216 V CB 2.058 33.884 31.823 0.006 0.000 1.017 5216 V HN 1.084 nan 8.190 nan 0.000 0.428 5217 A N 3.488 126.319 122.820 0.018 0.000 2.574 5217 A HA 0.871 5.189 4.320 -0.003 0.000 0.297 5217 A C -0.290 177.311 177.584 0.028 0.000 1.062 5217 A CA -0.130 51.919 52.037 0.020 0.000 0.686 5217 A CB 1.765 20.776 19.000 0.017 0.000 1.285 5217 A HN 1.617 nan 8.150 nan 0.000 0.403 5218 G N 0.248 109.066 108.800 0.030 0.000 2.338 5218 G HA2 0.525 4.483 3.960 -0.003 0.000 0.298 5218 G HA3 0.525 4.483 3.960 -0.003 0.000 0.298 5218 G C -0.432 174.488 174.900 0.034 0.000 1.140 5218 G CA -0.327 44.796 45.100 0.039 0.000 0.860 5218 G HN 0.947 nan 8.290 nan 0.000 0.470 5219 V N 3.869 123.807 119.914 0.040 0.000 2.455 5219 V HA 0.133 4.250 4.120 -0.003 0.000 0.273 5219 V C 1.271 177.382 176.094 0.029 0.000 1.045 5219 V CA 0.035 62.353 62.300 0.029 0.000 0.976 5219 V CB 0.679 32.519 31.823 0.027 0.000 0.993 5219 V HN 0.780 nan 8.190 nan 0.000 0.475 5220 I N 3.048 123.632 120.570 0.023 0.000 4.288 5220 I HA 0.541 4.709 4.170 -0.003 0.000 0.331 5220 I C 0.225 176.354 176.117 0.020 0.000 1.322 5220 I CA 0.235 61.549 61.300 0.022 0.000 1.149 5220 I CB 1.052 39.064 38.000 0.020 0.000 1.112 5220 I HN 0.432 nan 8.210 nan 0.000 0.403 5221 V N 1.104 121.028 119.914 0.017 0.000 3.242 5221 V HA 0.534 4.652 4.120 -0.003 0.000 0.298 5221 V C -1.960 174.137 176.094 0.005 0.000 1.352 5221 V CA -0.533 61.776 62.300 0.015 0.000 1.052 5221 V CB 2.482 34.319 31.823 0.023 0.000 1.101 5221 V HN 0.376 nan 8.190 nan 0.000 0.446 5222 N N 2.535 121.236 118.700 0.003 0.000 2.594 5222 N HA 0.323 5.061 4.740 -0.003 0.000 0.280 5222 N C 0.714 176.225 175.510 0.002 0.000 1.156 5222 N CA -0.289 52.756 53.050 -0.008 0.000 0.831 5222 N CB 1.737 40.209 38.487 -0.024 0.000 1.379 5222 N HN 0.799 nan 8.380 nan 0.000 0.536 5223 R N 0.777 121.282 120.500 0.009 0.000 2.241 5223 R HA -0.084 4.254 4.340 -0.003 0.000 0.224 5223 R C 0.944 177.258 176.300 0.022 0.000 1.101 5223 R CA 1.851 57.962 56.100 0.020 0.000 0.995 5223 R CB -0.643 29.672 30.300 0.025 0.000 0.870 5223 R HN 0.448 nan 8.270 nan 0.000 0.463 5224 T N -2.579 111.983 114.554 0.014 0.000 3.088 5224 T HA 0.029 4.377 4.350 -0.003 0.000 0.259 5224 T C 0.696 175.402 174.700 0.011 0.000 1.122 5224 T CA -0.004 62.104 62.100 0.014 0.000 1.095 5224 T CB 0.134 69.006 68.868 0.006 0.000 0.930 5224 T HN 0.309 nan 8.240 nan 0.000 0.508 5225 Q N 1.238 121.042 119.800 0.007 0.000 2.221 5225 Q HA 0.373 4.711 4.340 -0.003 0.000 0.242 5225 Q C 0.053 176.062 176.000 0.014 0.000 0.940 5225 Q CA -0.835 54.973 55.803 0.009 0.000 0.896 5225 Q CB 1.028 29.769 28.738 0.005 0.000 1.226 5225 Q HN 0.442 nan 8.270 nan 0.000 0.463 5236 Q N 1.823 121.580 119.800 -0.072 0.000 2.230 5236 Q HA 0.032 4.370 4.340 -0.003 0.000 0.202 5236 Q C 1.365 177.244 176.000 -0.202 0.000 0.963 5236 Q CA 2.405 58.112 55.803 -0.159 0.000 0.866 5236 Q CB -0.136 28.541 28.738 -0.102 0.000 0.931 5236 Q HN 0.431 nan 8.270 nan 0.000 0.452 5237 T N 0.119 114.652 114.554 -0.035 0.000 2.821 5237 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 5237 T C 1.410 176.115 174.700 0.008 0.000 1.046 5237 T CA 1.345 63.476 62.100 0.051 0.000 1.139 5237 T CB -0.178 68.726 68.868 0.060 0.000 0.871 5237 T HN 0.453 nan 8.240 nan 0.000 0.454 5238 E N 0.755 120.936 120.200 -0.032 0.000 2.110 5238 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 5238 E C 2.267 178.833 176.600 -0.056 0.000 0.988 5238 E CA 1.079 57.460 56.400 -0.033 0.000 0.804 5238 E CB 0.011 29.688 29.700 -0.038 0.000 0.745 5238 E HN 0.358 nan 8.360 nan 0.000 0.458 5239 S N -0.584 115.042 115.700 -0.124 0.000 2.368 5239 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 5239 S C 1.571 176.104 174.600 -0.112 0.000 1.029 5239 S CA 1.233 59.340 58.200 -0.155 0.000 0.988 5239 S CB -0.389 62.667 63.200 -0.241 0.000 0.838 5239 S HN 0.459 nan 8.310 nan 0.000 0.462 5240 H N 1.292 120.353 119.070 -0.015 0.000 2.321 5240 H HA 0.030 4.584 4.556 -0.004 0.000 0.300 5240 H C 2.484 177.803 175.328 -0.015 0.000 1.087 5240 H CA 1.123 57.162 56.048 -0.015 0.000 1.319 5240 H CB -0.235 29.519 29.762 -0.013 0.000 1.379 5240 H HN 0.430 nan 8.280 nan 0.000 0.501 5241 A N 0.566 123.451 122.820 0.108 0.000 1.940 5241 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 5241 A C 2.559 180.159 177.584 0.027 0.000 1.176 5241 A CA 1.672 53.741 52.037 0.053 0.000 0.631 5241 A CB -0.794 18.229 19.000 0.037 0.000 0.814 5241 A HN 0.235 nan 8.150 nan 0.000 0.446 5242 V N 0.335 120.256 119.914 0.011 0.000 2.358 5242 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 5242 V C 2.466 178.559 176.094 -0.002 0.000 1.047 5242 V CA 2.074 64.370 62.300 -0.007 0.000 1.035 5242 V CB -0.556 31.249 31.823 -0.029 0.000 0.658 5242 V HN 0.418 nan 8.190 nan 0.000 0.452 5243 K N 0.203 120.609 120.400 0.011 0.000 2.097 5243 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 5243 K C 1.928 178.537 176.600 0.014 0.000 1.049 5243 K CA 1.463 57.759 56.287 0.015 0.000 0.933 5243 K CB -0.752 31.772 32.500 0.040 0.000 0.717 5243 K HN 0.419 nan 8.250 nan 0.000 0.442 5244 I N 0.266 120.849 120.570 0.021 0.000 2.226 5244 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 5244 I C 2.353 178.470 176.117 -0.001 0.000 1.100 5244 I CA 0.852 62.157 61.300 0.009 0.000 1.374 5244 I CB -0.270 37.737 38.000 0.010 0.000 1.057 5244 I HN -0.096 nan 8.210 nan 0.000 0.413 5245 V N 0.341 120.256 119.914 0.001 0.000 2.427 5245 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 5245 V C 2.326 178.417 176.094 -0.006 0.000 1.051 5245 V CA 1.540 63.839 62.300 -0.002 0.000 1.048 5245 V CB 0.206 32.030 31.823 0.002 0.000 0.666 5245 V HN 0.206 nan 8.190 nan 0.000 0.456 5246 V N 0.105 120.016 119.914 -0.006 0.000 2.358 5246 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 5246 V C 2.513 178.602 176.094 -0.009 0.000 1.047 5246 V CA 2.179 64.474 62.300 -0.009 0.000 1.035 5246 V CB -0.650 31.167 31.823 -0.010 0.000 0.658 5246 V HN 0.668 nan 8.190 nan 0.000 0.452 5247 E N 1.005 121.201 120.200 -0.008 0.000 2.110 5247 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 5247 E C 2.100 178.690 176.600 -0.015 0.000 0.988 5247 E CA 1.648 58.042 56.400 -0.010 0.000 0.804 5247 E CB -0.461 29.234 29.700 -0.009 0.000 0.745 5247 E HN 0.501 nan 8.360 nan 0.000 0.458 5248 A N 0.858 123.667 122.820 -0.017 0.000 1.902 5248 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 5248 A C 2.472 180.042 177.584 -0.022 0.000 1.181 5248 A CA 2.080 54.103 52.037 -0.024 0.000 0.623 5248 A CB -1.095 17.891 19.000 -0.025 0.000 0.818 5248 A HN 0.396 nan 8.150 nan 0.000 0.443 5249 A N -0.382 122.428 122.820 -0.018 0.000 1.908 5249 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 5249 A C 2.227 179.799 177.584 -0.019 0.000 1.181 5249 A CA 1.843 53.868 52.037 -0.020 0.000 0.627 5249 A CB -0.557 18.433 19.000 -0.017 0.000 0.818 5249 A HN 0.544 nan 8.150 nan 0.000 0.445 5250 R N -0.507 119.984 120.500 -0.016 0.000 2.103 5250 R HA -0.170 4.168 4.340 -0.003 0.000 0.242 5250 R C 2.206 178.497 176.300 -0.015 0.000 1.142 5250 R CA 1.952 58.044 56.100 -0.013 0.000 0.960 5250 R CB -0.184 30.109 30.300 -0.011 0.000 0.858 5250 R HN 0.562 nan 8.270 nan 0.000 0.439 5251 R N -0.425 120.064 120.500 -0.018 0.000 2.275 5251 R HA 0.038 4.376 4.340 -0.003 0.000 0.199 5251 R C 1.529 177.817 176.300 -0.019 0.000 0.989 5251 R CA 0.514 56.603 56.100 -0.019 0.000 1.016 5251 R CB 0.216 30.501 30.300 -0.026 0.000 0.918 5251 R HN 0.246 nan 8.270 nan 0.000 0.473 5252 L N 0.329 121.540 121.223 -0.021 0.000 2.693 5252 L HA 0.218 4.556 4.340 -0.003 0.000 0.235 5252 L C 0.509 177.367 176.870 -0.020 0.000 1.127 5252 L CA -0.198 54.630 54.840 -0.020 0.000 0.914 5252 L CB 0.193 42.237 42.059 -0.024 0.000 1.193 5252 L HN 0.048 nan 8.230 nan 0.000 0.502 5253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 5253 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 5253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 5253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502