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 3mo2_1_C DATA FIRST_RESID 975 DATA SEQUENCE VERIVSRDIA RGYERIPIPC VNAVDSEPCP SNYKYVSQNC VTSPMNIDRN DATA SEQUENCE ITHLQYCVCI DDCSSSNCMC GQLSMRCWYD KDGRLLPEFN MAEPPLIFEC DATA SEQUENCE NHACSCWRNC RNRVVQNGLR ARLQLYRTRD MGWGVRSLQD IPPGTFVCEY DATA SEQUENCE VGELISDSEA DVREEDSYLF DLDXXXGEVY CIDARFYGNV SRFINHHCEP DATA SEQUENCE NLVPVRVFMA HQDLRFPRIA FFSTRLIEAG EQLGFDYGER FWDIKGKLFS DATA SEQUENCE CRCGSPKCRH S 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 975 V HA 0.000 nan 4.120 nan 0.000 0.244 975 V C 0.000 176.100 176.094 0.010 0.000 1.182 975 V CA 0.000 62.302 62.300 0.004 0.000 1.235 975 V CB 0.000 31.826 31.823 0.005 0.000 1.184 976 E N 3.559 123.765 120.200 0.010 0.000 2.166 976 E HA 0.620 5.280 4.350 0.516 0.000 0.279 976 E C 0.181 176.796 176.600 0.024 0.000 1.095 976 E CA -0.060 56.351 56.400 0.019 0.000 0.888 976 E CB 0.467 30.175 29.700 0.013 0.000 1.041 976 E HN 1.329 nan 8.360 nan 0.000 0.414 977 R N 0.349 120.870 120.500 0.036 0.000 2.255 977 R HA 0.683 5.333 4.340 0.516 0.000 0.326 977 R C 0.330 176.658 176.300 0.048 0.000 0.986 977 R CA -0.313 55.809 56.100 0.036 0.000 0.847 977 R CB 0.670 30.993 30.300 0.037 0.000 1.111 977 R HN 0.472 nan 8.270 nan 0.000 0.452 978 I N 3.614 124.204 120.570 0.034 0.000 2.453 978 I HA 0.055 4.535 4.170 0.516 0.000 0.300 978 I C 0.921 177.056 176.117 0.030 0.000 1.159 978 I CA -0.215 61.104 61.300 0.032 0.000 1.379 978 I CB 0.587 38.596 38.000 0.016 0.000 1.460 978 I HN 0.793 nan 8.210 nan 0.000 0.601 979 V N 3.982 123.924 119.914 0.047 0.000 3.573 979 V HA 0.325 4.755 4.120 0.516 0.000 0.270 979 V C 0.946 177.040 176.094 0.000 0.000 1.221 979 V CA 1.386 63.710 62.300 0.040 0.000 1.163 979 V CB -0.539 31.338 31.823 0.090 0.000 0.847 979 V HN 1.110 nan 8.190 nan 0.000 0.468 980 S N -1.748 113.945 115.700 -0.011 0.000 2.602 980 S HA 0.482 5.261 4.470 0.516 0.000 0.301 980 S C 0.487 175.067 174.600 -0.033 0.000 1.091 980 S CA 0.074 58.251 58.200 -0.039 0.000 0.895 980 S CB 1.412 64.566 63.200 -0.077 0.000 1.090 980 S HN 0.401 nan 8.310 nan 0.000 0.449 981 R N 1.953 122.432 120.500 -0.035 0.000 2.161 981 R HA 0.318 4.968 4.340 0.516 0.000 0.213 981 R C 0.276 176.552 176.300 -0.041 0.000 1.055 981 R CA 1.595 57.677 56.100 -0.030 0.000 0.996 981 R CB -0.483 29.802 30.300 -0.025 0.000 0.901 981 R HN 0.734 nan 8.270 nan 0.000 0.456 982 D N -1.384 118.979 120.400 -0.062 0.000 2.300 982 D HA 0.034 4.983 4.640 0.516 0.000 0.218 982 D C 0.768 176.983 176.300 -0.141 0.000 1.326 982 D CA -0.252 53.697 54.000 -0.085 0.000 0.942 982 D CB 0.194 40.954 40.800 -0.067 0.000 1.495 982 D HN 0.200 nan 8.370 nan 0.000 0.545 983 I N 0.514 120.975 120.570 -0.180 0.000 2.700 983 I HA 0.073 4.553 4.170 0.516 0.000 0.261 983 I C 1.408 177.178 176.117 -0.579 0.000 1.219 983 I CA 1.044 62.184 61.300 -0.267 0.000 1.463 983 I CB 0.054 37.950 38.000 -0.173 0.000 1.092 983 I HN 0.251 nan 8.210 nan 0.000 0.452 984 A N 1.092 123.544 122.820 -0.613 0.000 2.307 984 A HA 0.227 4.857 4.320 0.516 0.000 0.218 984 A C 1.386 178.857 177.584 -0.188 0.000 1.228 984 A CA -0.307 51.258 52.037 -0.786 0.000 0.857 984 A CB -0.547 18.211 19.000 -0.403 0.000 0.897 984 A HN 0.522 nan 8.150 nan 0.000 0.495 985 R N -1.825 118.598 120.500 -0.129 0.000 3.484 985 R HA -0.261 4.389 4.340 0.516 0.000 0.260 985 R C 1.096 177.435 176.300 0.066 0.000 1.053 985 R CA 0.604 56.709 56.100 0.009 0.000 0.703 985 R CB -2.276 28.069 30.300 0.074 0.000 1.089 985 R HN 1.520 nan 8.270 nan 0.000 0.459 986 G N -2.052 106.759 108.800 0.017 0.000 2.176 986 G HA2 -0.389 3.880 3.960 0.516 0.000 0.253 986 G HA3 -0.389 3.880 3.960 0.516 0.000 0.253 986 G C 0.403 175.276 174.900 -0.045 0.000 0.979 986 G CA 0.395 45.479 45.100 -0.027 0.000 0.641 986 G HN 0.435 nan 8.290 nan 0.000 0.530 987 Y N 1.159 121.458 120.300 -0.003 0.000 2.457 987 Y HA 0.177 5.037 4.550 0.515 0.000 0.292 987 Y C 1.830 177.764 175.900 0.058 0.000 1.125 987 Y CA 1.302 59.429 58.100 0.045 0.000 1.254 987 Y CB 0.286 38.808 38.460 0.104 0.000 1.012 987 Y HN 0.298 nan 8.280 nan 0.000 0.555 988 E N 0.012 120.319 120.200 0.177 0.000 2.314 988 E HA 0.166 4.826 4.350 0.516 0.000 0.262 988 E C 0.724 177.360 176.600 0.060 0.000 1.093 988 E CA -0.365 56.111 56.400 0.127 0.000 0.908 988 E CB 0.617 30.390 29.700 0.121 0.000 1.091 988 E HN 0.273 nan 8.360 nan 0.000 0.425 989 R N 0.247 120.777 120.500 0.050 0.000 2.316 989 R HA 0.164 4.813 4.340 0.516 0.000 0.202 989 R C 0.409 176.717 176.300 0.014 0.000 1.029 989 R CA 0.690 56.806 56.100 0.026 0.000 1.018 989 R CB -0.049 30.269 30.300 0.030 0.000 0.888 989 R HN 0.358 nan 8.270 nan 0.000 0.471 990 I N 0.942 121.523 120.570 0.017 0.000 2.752 990 I HA 0.258 4.738 4.170 0.516 0.000 0.295 990 I C -2.426 173.695 176.117 0.006 0.000 1.219 990 I CA -2.809 58.495 61.300 0.007 0.000 1.030 990 I CB 2.965 40.967 38.000 0.004 0.000 1.259 990 I HN -0.197 nan 8.210 nan 0.000 0.423 991 P HA 0.256 nan 4.420 nan 0.000 0.272 991 P C -0.804 176.489 177.300 -0.012 0.000 1.230 991 P CA 0.048 63.139 63.100 -0.016 0.000 0.788 991 P CB 1.192 32.879 31.700 -0.021 0.000 0.949 992 I N 2.593 123.147 120.570 -0.027 0.000 2.595 992 I HA 0.245 4.725 4.170 0.516 0.000 0.275 992 I C -2.367 173.733 176.117 -0.028 0.000 1.092 992 I CA -2.595 58.699 61.300 -0.010 0.000 1.145 992 I CB 1.550 39.558 38.000 0.013 0.000 1.276 992 I HN 0.069 nan 8.210 nan 0.000 0.497 993 P HA -0.004 nan 4.420 nan 0.000 0.270 993 P C -0.708 176.588 177.300 -0.006 0.000 1.223 993 P CA -0.278 62.814 63.100 -0.014 0.000 0.785 993 P CB 0.713 32.414 31.700 0.002 0.000 0.923 994 C N 4.116 123.407 119.300 -0.015 0.000 2.344 994 C HA 0.649 5.419 4.460 0.516 0.000 0.326 994 C C -0.132 174.899 174.990 0.069 0.000 1.201 994 C CA -0.316 58.697 59.018 -0.009 0.000 1.410 994 C CB -0.833 26.826 27.740 -0.135 0.000 2.070 994 C HN 0.509 nan 8.230 nan 0.000 0.445 995 V N 4.454 124.460 119.914 0.155 0.000 3.234 995 V HA 0.795 5.225 4.120 0.516 0.000 0.317 995 V C -0.791 175.449 176.094 0.244 0.000 1.147 995 V CA -0.468 61.928 62.300 0.161 0.000 1.037 995 V CB 2.032 33.924 31.823 0.115 0.000 1.148 995 V HN 0.891 nan 8.190 nan 0.000 0.455 996 N N -0.284 118.513 118.700 0.161 0.000 2.446 996 N HA 0.735 5.785 4.740 0.516 0.000 0.272 996 N C -0.667 174.877 175.510 0.057 0.000 1.127 996 N CA 0.254 53.372 53.050 0.114 0.000 0.896 996 N CB 2.239 40.793 38.487 0.113 0.000 1.658 996 N HN 1.314 nan 8.380 nan 0.000 0.483 997 A N 1.587 124.422 122.820 0.026 0.000 2.474 997 A HA 0.343 4.973 4.320 0.516 0.000 0.249 997 A C -0.023 177.555 177.584 -0.010 0.000 0.891 997 A CA 0.036 52.080 52.037 0.013 0.000 1.135 997 A CB -0.209 18.804 19.000 0.022 0.000 1.191 997 A HN 0.322 nan 8.150 nan 0.000 0.471 998 V N 0.088 119.976 119.914 -0.042 0.000 2.948 998 V HA 0.200 4.630 4.120 0.516 0.000 0.234 998 V C 0.782 176.836 176.094 -0.067 0.000 1.205 998 V CA 1.450 63.713 62.300 -0.063 0.000 1.234 998 V CB 0.437 32.195 31.823 -0.107 0.000 1.020 998 V HN 0.723 nan 8.190 nan 0.000 0.491 999 D N -2.120 118.228 120.400 -0.086 0.000 2.898 999 D HA 0.327 5.277 4.640 0.516 0.000 0.266 999 D C 0.761 177.041 176.300 -0.034 0.000 1.173 999 D CA 0.114 54.075 54.000 -0.063 0.000 1.078 999 D CB 0.981 41.729 40.800 -0.087 0.000 1.326 999 D HN -0.153 nan 8.370 nan 0.000 0.622 1000 S N -1.641 114.051 115.700 -0.014 0.000 2.506 1000 S HA 0.067 4.847 4.470 0.516 0.000 0.230 1000 S C 0.307 174.936 174.600 0.049 0.000 1.066 1000 S CA -0.032 58.178 58.200 0.017 0.000 0.940 1000 S CB -0.421 62.789 63.200 0.017 0.000 0.818 1000 S HN 0.579 nan 8.310 nan 0.000 0.518 1001 E N 3.470 123.699 120.200 0.048 0.000 3.495 1001 E HA -0.129 4.531 4.350 0.516 0.000 0.272 1001 E C -2.283 174.450 176.600 0.222 0.000 0.845 1001 E CA -0.449 56.021 56.400 0.116 0.000 0.974 1001 E CB 0.432 30.192 29.700 0.100 0.000 0.919 1001 E HN 0.153 nan 8.360 nan 0.000 0.556 1002 P HA -0.023 nan 4.420 nan 0.000 0.277 1002 P C -0.244 177.161 177.300 0.175 0.000 1.271 1002 P CA -0.695 62.512 63.100 0.178 0.000 0.795 1002 P CB 0.683 32.437 31.700 0.090 0.000 1.101 1003 C N 2.035 121.346 119.300 0.018 0.000 2.419 1003 C HA 0.062 4.832 4.460 0.516 0.000 0.398 1003 C C -1.810 173.055 174.990 -0.209 0.000 1.498 1003 C CA -0.643 58.249 59.018 -0.211 0.000 1.494 1003 C CB -1.937 25.709 27.740 -0.156 0.000 2.485 1003 C HN 0.409 nan 8.230 nan 0.000 0.608 1004 P HA 0.089 nan 4.420 nan 0.000 0.266 1004 P C 0.066 177.391 177.300 0.041 0.000 1.193 1004 P CA 0.622 63.636 63.100 -0.143 0.000 0.770 1004 P CB 0.512 32.051 31.700 -0.269 0.000 0.836 1005 S N -0.628 115.118 115.700 0.077 0.000 2.927 1005 S HA 0.013 4.793 4.470 0.516 0.000 0.246 1005 S C 0.455 175.033 174.600 -0.037 0.000 0.907 1005 S CA -0.573 57.599 58.200 -0.046 0.000 1.326 1005 S CB -0.963 62.191 63.200 -0.077 0.000 1.216 1005 S HN 0.464 nan 8.310 nan 0.000 0.652 1006 N N 1.893 120.643 118.700 0.082 0.000 2.410 1006 N HA 0.173 5.223 4.740 0.516 0.000 0.231 1006 N C -0.139 175.403 175.510 0.053 0.000 1.172 1006 N CA -0.260 52.816 53.050 0.043 0.000 0.849 1006 N CB -0.637 37.878 38.487 0.046 0.000 1.116 1006 N HN 0.820 nan 8.380 nan 0.000 0.485 1007 Y N -2.316 117.913 120.300 -0.119 0.000 2.638 1007 Y HA 0.638 5.498 4.550 0.516 0.000 0.335 1007 Y C -1.259 174.565 175.900 -0.127 0.000 1.155 1007 Y CA -1.647 56.341 58.100 -0.186 0.000 1.046 1007 Y CB 0.836 39.138 38.460 -0.263 0.000 1.303 1007 Y HN -0.184 nan 8.280 nan 0.000 0.460 1008 K N 2.054 122.293 120.400 -0.268 0.000 2.213 1008 K HA 0.346 4.976 4.320 0.516 0.000 0.270 1008 K C -2.139 174.437 176.600 -0.041 0.000 1.002 1008 K CA -0.699 55.442 56.287 -0.243 0.000 0.868 1008 K CB 0.560 32.975 32.500 -0.142 0.000 1.093 1008 K HN 0.764 nan 8.250 nan 0.000 0.454 1009 Y N 5.144 125.310 120.300 -0.223 0.000 2.365 1009 Y HA 0.430 5.289 4.550 0.515 0.000 0.340 1009 Y C -0.563 175.300 175.900 -0.061 0.000 1.016 1009 Y CA -0.333 57.775 58.100 0.012 0.000 1.196 1009 Y CB 0.746 39.199 38.460 -0.010 0.000 1.167 1009 Y HN 0.369 nan 8.280 nan 0.000 0.509 1010 V N 2.572 122.346 119.914 -0.234 0.000 2.789 1010 V HA 0.423 4.853 4.120 0.516 0.000 0.311 1010 V C 0.242 176.164 176.094 -0.287 0.000 1.073 1010 V CA -0.075 62.110 62.300 -0.192 0.000 0.921 1010 V CB 1.376 33.129 31.823 -0.116 0.000 1.009 1010 V HN 0.829 nan 8.190 nan 0.000 0.426 1011 S N 2.325 117.958 115.700 -0.111 0.000 2.446 1011 S HA 0.170 4.949 4.470 0.516 0.000 0.225 1011 S C 0.614 175.192 174.600 -0.037 0.000 1.016 1011 S CA 0.138 58.334 58.200 -0.007 0.000 0.943 1011 S CB -0.245 63.065 63.200 0.182 0.000 0.786 1011 S HN 0.868 nan 8.310 nan 0.000 0.508 1012 Q N 0.996 120.767 119.800 -0.048 0.000 2.351 1012 Q HA 0.435 5.085 4.340 0.516 0.000 0.273 1012 Q C -0.954 174.997 176.000 -0.083 0.000 1.077 1012 Q CA -1.076 54.700 55.803 -0.046 0.000 0.843 1012 Q CB 0.883 29.612 28.738 -0.016 0.000 1.367 1012 Q HN 0.222 nan 8.270 nan 0.000 0.449 1013 N N 0.484 119.139 118.700 -0.076 0.000 2.374 1013 N HA 0.085 5.134 4.740 0.516 0.000 0.241 1013 N C -0.263 175.182 175.510 -0.107 0.000 1.262 1013 N CA 0.299 53.297 53.050 -0.086 0.000 0.880 1013 N CB 0.395 38.845 38.487 -0.061 0.000 1.105 1013 N HN 0.632 nan 8.380 nan 0.000 0.438 1014 C N -1.427 117.793 119.300 -0.135 0.000 3.213 1014 C HA 0.881 5.651 4.460 0.516 0.000 0.319 1014 C C -0.181 174.699 174.990 -0.184 0.000 1.386 1014 C CA -0.965 57.942 59.018 -0.186 0.000 1.494 1014 C CB 0.856 28.427 27.740 -0.282 0.000 1.905 1014 C HN 0.517 nan 8.230 nan 0.000 0.456 1015 V N -1.419 118.376 119.914 -0.198 0.000 3.040 1015 V HA 0.907 5.336 4.120 0.516 0.000 0.312 1015 V C 0.140 176.133 176.094 -0.169 0.000 1.115 1015 V CA 0.190 62.397 62.300 -0.155 0.000 0.998 1015 V CB 1.514 33.253 31.823 -0.140 0.000 1.042 1015 V HN 1.312 nan 8.190 nan 0.000 0.433 1016 T N -1.471 113.019 114.554 -0.107 0.000 3.448 1016 T HA 0.679 5.338 4.350 0.516 0.000 0.271 1016 T C 0.027 174.700 174.700 -0.045 0.000 1.002 1016 T CA 0.295 62.341 62.100 -0.089 0.000 0.995 1016 T CB -0.876 67.959 68.868 -0.056 0.000 1.153 1016 T HN 1.974 nan 8.240 nan 0.000 0.510 1017 S N -0.608 115.064 115.700 -0.047 0.000 2.645 1017 S HA 0.596 5.376 4.470 0.516 0.000 0.268 1017 S C -3.449 171.131 174.600 -0.034 0.000 1.110 1017 S CA -1.217 56.968 58.200 -0.023 0.000 0.823 1017 S CB -0.106 63.099 63.200 0.008 0.000 1.091 1017 S HN 0.111 nan 8.310 nan 0.000 0.466 1018 P HA 0.609 nan 4.420 nan 0.000 0.271 1018 P C -1.183 176.099 177.300 -0.031 0.000 1.216 1018 P CA -0.156 62.926 63.100 -0.030 0.000 0.776 1018 P CB 0.278 31.971 31.700 -0.011 0.000 0.881 1019 M N 3.145 122.697 119.600 -0.079 0.000 2.090 1019 M HA 0.226 5.016 4.480 0.516 0.000 0.277 1019 M C -0.587 175.620 176.300 -0.155 0.000 0.935 1019 M CA -0.886 54.336 55.300 -0.129 0.000 0.966 1019 M CB 0.767 33.209 32.600 -0.264 0.000 1.635 1019 M HN 0.148 nan 8.290 nan 0.000 0.446 1020 N N 5.403 124.066 118.700 -0.061 0.000 3.167 1020 N HA 0.058 5.108 4.740 0.516 0.000 0.318 1020 N C -0.708 174.774 175.510 -0.045 0.000 1.268 1020 N CA 0.190 53.221 53.050 -0.031 0.000 1.197 1020 N CB -0.869 37.642 38.487 0.041 0.000 1.464 1020 N HN 0.774 nan 8.380 nan 0.000 0.555 1021 I N 0.136 120.583 120.570 -0.206 0.000 2.598 1021 I HA -0.073 4.407 4.170 0.516 0.000 0.284 1021 I C 0.637 176.692 176.117 -0.102 0.000 1.140 1021 I CA -0.260 60.891 61.300 -0.249 0.000 1.420 1021 I CB 0.213 37.888 38.000 -0.542 0.000 1.387 1021 I HN 0.153 nan 8.210 nan 0.000 0.553 1022 D N 7.374 127.779 120.400 0.009 0.000 2.349 1022 D HA 0.019 4.969 4.640 0.516 0.000 0.266 1022 D C 0.485 176.820 176.300 0.058 0.000 1.293 1022 D CA 0.403 54.446 54.000 0.072 0.000 0.926 1022 D CB 0.448 41.357 40.800 0.182 0.000 1.090 1022 D HN 0.418 nan 8.370 nan 0.000 0.502 1023 R N 2.834 123.348 120.500 0.022 0.000 2.629 1023 R HA 0.100 4.750 4.340 0.516 0.000 0.386 1023 R C 0.270 176.587 176.300 0.029 0.000 1.071 1023 R CA -0.596 55.537 56.100 0.054 0.000 1.104 1023 R CB 0.187 30.500 30.300 0.020 0.000 1.370 1023 R HN 0.276 nan 8.270 nan 0.000 0.574 1024 N N 2.194 120.862 118.700 -0.053 0.000 2.427 1024 N HA -0.039 5.010 4.740 0.516 0.000 0.269 1024 N C 1.004 176.472 175.510 -0.069 0.000 1.235 1024 N CA 0.229 53.175 53.050 -0.173 0.000 0.934 1024 N CB 0.679 38.819 38.487 -0.578 0.000 1.121 1024 N HN 0.262 nan 8.380 nan 0.000 0.480 1025 I N 3.139 123.713 120.570 0.007 0.000 2.423 1025 I HA -0.293 4.187 4.170 0.516 0.000 0.254 1025 I C 1.719 177.869 176.117 0.054 0.000 1.151 1025 I CA 1.414 62.753 61.300 0.064 0.000 1.421 1025 I CB 0.029 38.081 38.000 0.087 0.000 1.079 1025 I HN 0.679 nan 8.210 nan 0.000 0.431 1026 T N -4.009 110.559 114.554 0.024 0.000 3.118 1026 T HA -0.100 4.559 4.350 0.516 0.000 0.260 1026 T C 1.386 176.219 174.700 0.221 0.000 1.139 1026 T CA 0.837 62.995 62.100 0.098 0.000 1.085 1026 T CB -0.665 68.246 68.868 0.072 0.000 0.934 1026 T HN 0.542 nan 8.240 nan 0.000 0.518 1027 H N -0.209 118.902 119.070 0.069 0.000 2.539 1027 H HA 0.396 5.261 4.556 0.515 0.000 0.269 1027 H C 0.200 175.565 175.328 0.062 0.000 0.980 1027 H CA -0.612 55.470 56.048 0.057 0.000 1.152 1027 H CB 0.274 30.071 29.762 0.059 0.000 1.407 1027 H HN 0.280 nan 8.280 nan 0.000 0.564 1028 L N 2.343 123.687 121.223 0.202 0.000 2.331 1028 L HA 0.072 4.722 4.340 0.516 0.000 0.278 1028 L C 0.167 177.121 176.870 0.140 0.000 1.106 1028 L CA -0.387 54.548 54.840 0.157 0.000 0.824 1028 L CB 0.923 43.049 42.059 0.111 0.000 1.142 1028 L HN 0.164 nan 8.230 nan 0.000 0.443 1029 Q N 3.383 123.212 119.800 0.049 0.000 2.259 1029 Q HA 0.348 4.998 4.340 0.516 0.000 0.249 1029 Q C -1.025 174.983 176.000 0.014 0.000 0.914 1029 Q CA -0.101 55.649 55.803 -0.088 0.000 0.904 1029 Q CB 1.840 30.482 28.738 -0.160 0.000 1.213 1029 Q HN 0.484 nan 8.270 nan 0.000 0.428 1030 Y N -1.678 118.600 120.300 -0.036 0.000 2.655 1030 Y HA 0.640 5.497 4.550 0.511 0.000 0.336 1030 Y C -0.550 175.338 175.900 -0.019 0.000 1.154 1030 Y CA -1.760 56.325 58.100 -0.024 0.000 1.055 1030 Y CB 0.357 38.796 38.460 -0.035 0.000 1.295 1030 Y HN 0.661 nan 8.280 nan 0.000 0.465 1031 C N 0.376 119.845 119.300 0.282 0.000 2.349 1031 C HA 0.864 5.633 4.460 0.516 0.000 0.361 1031 C C 0.737 175.885 174.990 0.264 0.000 1.189 1031 C CA -0.110 59.015 59.018 0.178 0.000 2.155 1031 C CB 0.933 28.739 27.740 0.110 0.000 2.336 1031 C HN 1.317 nan 8.230 nan 0.000 0.540 1032 V N -1.591 118.423 119.914 0.166 0.000 2.909 1032 V HA 0.298 4.728 4.120 0.516 0.000 0.362 1032 V C 0.417 176.570 176.094 0.099 0.000 1.356 1032 V CA -0.335 62.053 62.300 0.148 0.000 1.195 1032 V CB -1.848 30.061 31.823 0.144 0.000 1.256 1032 V HN 1.004 nan 8.190 nan 0.000 0.567 1033 C N 1.706 121.063 119.300 0.095 0.000 2.703 1033 C HA 0.344 5.114 4.460 0.516 0.000 0.411 1033 C C 2.067 177.114 174.990 0.094 0.000 1.290 1033 C CA 0.200 59.266 59.018 0.080 0.000 2.054 1033 C CB 0.154 27.941 27.740 0.077 0.000 2.732 1033 C HN 0.820 nan 8.230 nan 0.000 0.650 1034 I N -0.771 119.844 120.570 0.075 0.000 4.139 1034 I HA 0.205 4.684 4.170 0.516 0.000 0.335 1034 I C 0.659 176.809 176.117 0.055 0.000 1.327 1034 I CA 0.031 61.379 61.300 0.079 0.000 1.112 1034 I CB -0.404 37.630 38.000 0.057 0.000 1.058 1034 I HN 0.657 nan 8.210 nan 0.000 0.396 1035 D N 1.916 122.344 120.400 0.046 0.000 2.481 1035 D HA -0.004 4.945 4.640 0.516 0.000 0.283 1035 D C 0.276 176.598 176.300 0.037 0.000 1.192 1035 D CA 0.043 54.056 54.000 0.021 0.000 1.100 1035 D CB -0.095 40.715 40.800 0.016 0.000 1.166 1035 D HN 0.219 nan 8.370 nan 0.000 0.584 1036 D N -1.374 119.043 120.400 0.028 0.000 2.395 1036 D HA 0.067 5.017 4.640 0.516 0.000 0.226 1036 D C 0.001 176.340 176.300 0.065 0.000 1.146 1036 D CA -0.623 53.405 54.000 0.046 0.000 0.830 1036 D CB -1.218 39.598 40.800 0.026 0.000 0.958 1036 D HN 0.419 nan 8.370 nan 0.000 0.501 1037 C N 0.291 119.628 119.300 0.062 0.000 4.533 1037 C HA -0.113 4.656 4.460 0.516 0.000 0.304 1037 C C 1.558 176.574 174.990 0.044 0.000 1.316 1037 C CA 0.493 59.547 59.018 0.061 0.000 2.053 1037 C CB -3.153 24.639 27.740 0.087 0.000 1.242 1037 C HN 0.439 nan 8.230 nan 0.000 0.758 1038 S N -0.824 114.892 115.700 0.026 0.000 2.506 1038 S HA 0.109 4.889 4.470 0.516 0.000 0.219 1038 S C 0.961 175.555 174.600 -0.009 0.000 1.031 1038 S CA 0.652 58.859 58.200 0.012 0.000 0.911 1038 S CB 0.365 63.574 63.200 0.014 0.000 0.812 1038 S HN 1.013 nan 8.310 nan 0.000 0.497 1039 S N 2.040 117.736 115.700 -0.005 0.000 2.592 1039 S HA 0.198 4.978 4.470 0.516 0.000 0.271 1039 S C 1.242 175.824 174.600 -0.030 0.000 1.326 1039 S CA -0.015 58.176 58.200 -0.016 0.000 1.024 1039 S CB 1.172 64.368 63.200 -0.007 0.000 0.921 1039 S HN 0.300 nan 8.310 nan 0.000 0.527 1040 S N 1.671 117.346 115.700 -0.041 0.000 2.547 1040 S HA -0.076 4.704 4.470 0.516 0.000 0.235 1040 S C 1.103 175.676 174.600 -0.046 0.000 0.980 1040 S CA 0.398 58.565 58.200 -0.055 0.000 0.941 1040 S CB -0.676 62.490 63.200 -0.058 0.000 0.763 1040 S HN 0.762 nan 8.310 nan 0.000 0.532 1041 N N 0.962 119.644 118.700 -0.030 0.000 2.457 1041 N HA 0.027 5.077 4.740 0.516 0.000 0.180 1041 N C 0.574 176.070 175.510 -0.022 0.000 1.050 1041 N CA 0.354 53.389 53.050 -0.026 0.000 0.906 1041 N CB -0.511 37.968 38.487 -0.014 0.000 0.968 1041 N HN 0.498 nan 8.380 nan 0.000 0.445 1042 C N 2.177 121.468 119.300 -0.015 0.000 2.648 1042 C HA 0.046 4.815 4.460 0.516 0.000 0.406 1042 C C 2.205 177.180 174.990 -0.024 0.000 1.406 1042 C CA -0.536 58.481 59.018 -0.002 0.000 1.610 1042 C CB -0.919 26.829 27.740 0.014 0.000 2.451 1042 C HN 0.295 nan 8.230 nan 0.000 0.608 1043 M N 5.524 125.105 119.600 -0.032 0.000 2.080 1043 M HA -0.079 4.711 4.480 0.516 0.000 0.260 1043 M C 2.077 178.333 176.300 -0.074 0.000 1.068 1043 M CA 2.368 57.623 55.300 -0.075 0.000 1.109 1043 M CB -1.094 31.439 32.600 -0.112 0.000 1.342 1043 M HN 0.842 nan 8.290 nan 0.000 0.405 1044 C N -0.079 119.210 119.300 -0.017 0.000 2.413 1044 C HA -0.080 4.690 4.460 0.516 0.000 0.276 1044 C C 2.730 177.740 174.990 0.034 0.000 1.248 1044 C CA 0.847 59.883 59.018 0.030 0.000 1.742 1044 C CB -2.311 25.496 27.740 0.110 0.000 2.017 1044 C HN 0.773 nan 8.230 nan 0.000 0.481 1045 G N -0.327 108.476 108.800 0.006 0.000 2.418 1045 G HA2 -0.209 4.061 3.960 0.516 0.000 0.217 1045 G HA3 -0.209 4.061 3.960 0.516 0.000 0.217 1045 G C 1.581 176.443 174.900 -0.064 0.000 1.158 1045 G CA 0.557 45.637 45.100 -0.034 0.000 0.771 1045 G HN 0.696 nan 8.290 nan 0.000 0.545 1046 Q N -0.337 119.419 119.800 -0.073 0.000 2.167 1046 Q HA 0.118 4.767 4.340 0.516 0.000 0.202 1046 Q C 2.541 178.486 176.000 -0.092 0.000 0.970 1046 Q CA 0.576 56.328 55.803 -0.086 0.000 0.855 1046 Q CB -0.183 28.499 28.738 -0.092 0.000 0.911 1046 Q HN 0.421 nan 8.270 nan 0.000 0.438 1047 L N -0.036 121.103 121.223 -0.141 0.000 2.291 1047 L HA -0.083 4.567 4.340 0.516 0.000 0.214 1047 L C 1.519 178.375 176.870 -0.024 0.000 1.120 1047 L CA 0.643 55.315 54.840 -0.279 0.000 0.799 1047 L CB 0.080 41.723 42.059 -0.693 0.000 0.925 1047 L HN 0.080 nan 8.230 nan 0.000 0.446 1048 S N -1.139 114.647 115.700 0.144 0.000 2.557 1048 S HA 0.238 5.017 4.470 0.516 0.000 0.223 1048 S C 1.115 175.905 174.600 0.317 0.000 0.969 1048 S CA -0.040 58.366 58.200 0.343 0.000 0.927 1048 S CB 0.592 64.010 63.200 0.362 0.000 0.806 1048 S HN 0.345 nan 8.310 nan 0.000 0.489 1049 M N -0.934 118.741 119.600 0.124 0.000 2.947 1049 M HA -0.253 4.537 4.480 0.516 0.000 0.193 1049 M C 0.180 176.397 176.300 -0.137 0.000 0.622 1049 M CA 1.650 56.988 55.300 0.064 0.000 0.739 1049 M CB -0.609 32.150 32.600 0.266 0.000 2.653 1049 M HN 0.587 nan 8.290 nan 0.000 0.283 1050 R N -0.697 119.609 120.500 -0.323 0.000 2.765 1050 R HA 0.601 5.251 4.340 0.516 0.000 0.277 1050 R C -1.220 174.673 176.300 -0.679 0.000 1.028 1050 R CA -0.638 55.140 56.100 -0.535 0.000 0.860 1050 R CB 1.363 31.219 30.300 -0.741 0.000 1.270 1050 R HN 0.261 nan 8.270 nan 0.000 0.484 1051 C N 1.628 120.661 119.300 -0.445 0.000 2.576 1051 C HA 0.407 5.177 4.460 0.516 0.000 0.401 1051 C C 0.110 174.854 174.990 -0.410 0.000 1.314 1051 C CA -0.430 58.406 59.018 -0.303 0.000 1.855 1051 C CB -0.868 26.819 27.740 -0.088 0.000 2.537 1051 C HN 0.841 nan 8.230 nan 0.000 0.578 1052 W N 3.549 124.722 121.300 -0.211 0.000 3.316 1052 W HA 0.289 5.261 4.660 0.519 0.000 0.327 1052 W C -0.032 176.411 176.519 -0.127 0.000 1.232 1052 W CA -0.536 56.723 57.345 -0.144 0.000 1.805 1052 W CB -0.378 29.041 29.460 -0.069 0.000 1.090 1052 W HN 0.587 nan 8.180 nan 0.000 0.654 1053 Y N 2.234 122.635 120.300 0.169 0.000 2.308 1053 Y HA 0.225 5.080 4.550 0.509 0.000 0.329 1053 Y C 0.926 176.879 175.900 0.087 0.000 1.111 1053 Y CA -1.954 56.213 58.100 0.113 0.000 1.179 1053 Y CB 0.304 38.825 38.460 0.102 0.000 1.201 1053 Y HN -0.058 nan 8.280 nan 0.000 0.483 1054 D N 0.957 121.511 120.400 0.257 0.000 2.469 1054 D HA 0.116 5.066 4.640 0.516 0.000 0.278 1054 D C 1.276 177.653 176.300 0.128 0.000 1.231 1054 D CA -0.544 53.551 54.000 0.157 0.000 1.075 1054 D CB 0.415 41.292 40.800 0.128 0.000 1.121 1054 D HN 0.448 nan 8.370 nan 0.000 0.571 1055 K N -0.715 119.738 120.400 0.089 0.000 2.063 1055 K HA -0.188 4.441 4.320 0.516 0.000 0.208 1055 K C 0.234 176.869 176.600 0.059 0.000 1.048 1055 K CA 1.503 57.830 56.287 0.066 0.000 0.928 1055 K CB -0.288 32.242 32.500 0.050 0.000 0.713 1055 K HN 0.323 nan 8.250 nan 0.000 0.442 1056 D N -0.103 120.336 120.400 0.065 0.000 2.325 1056 D HA 0.094 5.044 4.640 0.516 0.000 0.234 1056 D C 0.551 176.882 176.300 0.053 0.000 1.122 1056 D CA 0.815 54.847 54.000 0.054 0.000 0.850 1056 D CB 0.402 41.236 40.800 0.057 0.000 0.921 1056 D HN 0.583 nan 8.370 nan 0.000 0.513 1057 G N 1.591 110.421 108.800 0.050 0.000 2.153 1057 G HA2 -0.335 3.935 3.960 0.516 0.000 0.252 1057 G HA3 -0.335 3.935 3.960 0.516 0.000 0.252 1057 G C 0.371 175.341 174.900 0.117 0.000 0.994 1057 G CA -0.127 44.958 45.100 -0.025 0.000 0.698 1057 G HN 0.299 nan 8.290 nan 0.000 0.521 1058 R N -0.724 119.892 120.500 0.194 0.000 2.536 1058 R HA 0.623 5.273 4.340 0.516 0.000 0.279 1058 R C 0.852 177.302 176.300 0.250 0.000 1.001 1058 R CA -0.892 55.351 56.100 0.237 0.000 1.027 1058 R CB 0.955 31.354 30.300 0.164 0.000 1.096 1058 R HN 0.205 nan 8.270 nan 0.000 0.502 1059 L N 3.428 124.734 121.223 0.139 0.000 2.416 1059 L HA 0.135 4.785 4.340 0.516 0.000 0.272 1059 L C 0.462 177.385 176.870 0.088 0.000 1.161 1059 L CA -0.137 54.680 54.840 -0.039 0.000 0.845 1059 L CB 0.168 41.916 42.059 -0.520 0.000 1.119 1059 L HN 0.358 nan 8.230 nan 0.000 0.464 1060 L N 4.418 125.762 121.223 0.202 0.000 2.483 1060 L HA 0.022 4.672 4.340 0.516 0.000 0.275 1060 L C -1.228 175.772 176.870 0.216 0.000 1.220 1060 L CA -1.320 53.660 54.840 0.232 0.000 0.833 1060 L CB -0.080 42.170 42.059 0.318 0.000 1.102 1060 L HN 0.445 nan 8.230 nan 0.000 0.490 1061 P HA -0.191 nan 4.420 nan 0.000 0.217 1061 P C 0.817 178.213 177.300 0.159 0.000 1.148 1061 P CA 1.103 64.287 63.100 0.140 0.000 0.828 1061 P CB 0.064 31.829 31.700 0.109 0.000 0.783 1062 E N -0.841 119.479 120.200 0.200 0.000 2.445 1062 E HA -0.052 4.607 4.350 0.516 0.000 0.189 1062 E C -0.019 176.690 176.600 0.182 0.000 1.069 1062 E CA -0.431 56.083 56.400 0.190 0.000 0.871 1062 E CB -0.934 28.890 29.700 0.207 0.000 0.991 1062 E HN 0.242 nan 8.360 nan 0.000 0.481 1063 F N 3.002 122.944 119.950 -0.013 0.000 2.504 1063 F HA 0.122 4.958 4.527 0.515 0.000 0.369 1063 F C 0.578 176.222 175.800 -0.261 0.000 1.082 1063 F CA -0.678 57.141 58.000 -0.302 0.000 1.216 1063 F CB 0.515 39.337 39.000 -0.298 0.000 1.108 1063 F HN -0.182 nan 8.300 nan 0.000 0.554 1064 N N 7.201 125.415 118.700 -0.810 0.000 2.406 1064 N HA -0.015 5.035 4.740 0.516 0.000 0.274 1064 N C 0.658 175.933 175.510 -0.390 0.000 1.249 1064 N CA 0.106 52.864 53.050 -0.487 0.000 0.951 1064 N CB 0.408 38.608 38.487 -0.478 0.000 1.241 1064 N HN 0.664 nan 8.380 nan 0.000 0.485 1065 M N 1.692 121.262 119.600 -0.050 0.000 2.558 1065 M HA 0.027 4.817 4.480 0.516 0.000 0.255 1065 M C 1.504 177.834 176.300 0.049 0.000 1.113 1065 M CA 0.297 55.657 55.300 0.100 0.000 1.097 1065 M CB -0.577 32.117 32.600 0.156 0.000 1.426 1065 M HN 0.543 nan 8.290 nan 0.000 0.488 1066 A N 0.201 123.015 122.820 -0.010 0.000 1.984 1066 A HA 0.049 4.678 4.320 0.516 0.000 0.214 1066 A C 0.795 178.372 177.584 -0.012 0.000 1.173 1066 A CA 0.696 52.738 52.037 0.008 0.000 0.673 1066 A CB 0.195 19.195 19.000 -0.001 0.000 0.830 1066 A HN 0.466 nan 8.150 nan 0.000 0.453 1067 E N 0.165 120.317 120.200 -0.079 0.000 3.074 1067 E HA 0.222 4.882 4.350 0.516 0.000 0.287 1067 E C -2.902 173.575 176.600 -0.204 0.000 1.194 1067 E CA -1.838 54.508 56.400 -0.091 0.000 0.836 1067 E CB 1.338 30.992 29.700 -0.077 0.000 1.468 1067 E HN 0.195 nan 8.360 nan 0.000 0.383 1068 P HA 0.044 nan 4.420 nan 0.000 0.268 1068 P C -2.241 174.899 177.300 -0.268 0.000 1.205 1068 P CA -0.715 62.181 63.100 -0.342 0.000 0.771 1068 P CB 0.171 31.866 31.700 -0.009 0.000 0.858 1069 P HA 0.225 nan 4.420 nan 0.000 0.289 1069 P C -0.660 176.639 177.300 -0.002 0.000 1.299 1069 P CA -0.313 62.699 63.100 -0.145 0.000 0.766 1069 P CB 0.839 32.455 31.700 -0.139 0.000 1.226 1070 L N 0.066 121.364 121.223 0.125 0.000 2.334 1070 L HA 0.381 5.031 4.340 0.516 0.000 0.277 1070 L C 0.419 177.415 176.870 0.211 0.000 1.075 1070 L CA -0.888 54.047 54.840 0.159 0.000 0.804 1070 L CB 0.476 42.697 42.059 0.270 0.000 1.174 1070 L HN 0.163 nan 8.230 nan 0.000 0.438 1071 I N 2.374 123.001 120.570 0.096 0.000 2.377 1071 I HA 0.324 4.804 4.170 0.516 0.000 0.293 1071 I C -0.587 175.566 176.117 0.060 0.000 0.987 1071 I CA -0.226 61.168 61.300 0.157 0.000 1.185 1071 I CB 1.379 39.434 38.000 0.090 0.000 1.341 1071 I HN 0.371 nan 8.210 nan 0.000 0.455 1072 F N 4.272 124.342 119.950 0.200 0.000 2.366 1072 F HA 0.349 5.182 4.527 0.510 0.000 0.366 1072 F C 0.833 176.728 175.800 0.158 0.000 1.096 1072 F CA -0.600 57.515 58.000 0.190 0.000 1.060 1072 F CB 1.015 40.088 39.000 0.122 0.000 1.282 1072 F HN 0.417 nan 8.300 nan 0.000 0.450 1073 E N 1.442 121.810 120.200 0.280 0.000 2.349 1073 E HA 0.267 4.927 4.350 0.516 0.000 0.262 1073 E C -0.351 176.378 176.600 0.215 0.000 1.088 1073 E CA -0.736 55.816 56.400 0.254 0.000 0.899 1073 E CB 1.056 30.882 29.700 0.210 0.000 1.044 1073 E HN 0.475 nan 8.360 nan 0.000 0.420 1074 C N 2.155 121.565 119.300 0.183 0.000 2.727 1074 C HA 0.082 4.852 4.460 0.516 0.000 0.401 1074 C C 0.701 175.766 174.990 0.125 0.000 1.294 1074 C CA -0.279 58.827 59.018 0.148 0.000 2.134 1074 C CB -1.020 26.799 27.740 0.132 0.000 2.724 1074 C HN 0.832 nan 8.230 nan 0.000 0.677 1075 N N -0.416 118.339 118.700 0.093 0.000 3.038 1075 N HA 0.319 5.369 4.740 0.516 0.000 0.307 1075 N C 0.572 176.090 175.510 0.012 0.000 1.441 1075 N CA -0.713 52.377 53.050 0.068 0.000 0.772 1075 N CB 0.167 38.659 38.487 0.008 0.000 1.651 1075 N HN 0.753 nan 8.380 nan 0.000 0.593 1076 H N -2.206 116.874 119.070 0.016 0.000 2.543 1076 H HA 0.146 5.010 4.556 0.513 0.000 0.286 1076 H C 0.835 176.121 175.328 -0.071 0.000 1.037 1076 H CA 1.194 57.226 56.048 -0.028 0.000 1.250 1076 H CB -0.375 29.372 29.762 -0.025 0.000 1.373 1076 H HN 0.640 nan 8.280 nan 0.000 0.580 1077 A N 0.833 123.434 122.820 -0.365 0.000 2.195 1077 A HA 0.159 4.789 4.320 0.516 0.000 0.210 1077 A C 1.090 178.411 177.584 -0.439 0.000 1.165 1077 A CA -0.189 51.611 52.037 -0.394 0.000 0.806 1077 A CB -0.212 18.554 19.000 -0.390 0.000 0.847 1077 A HN 0.412 nan 8.150 nan 0.000 0.482 1078 C N 0.373 119.570 119.300 -0.171 0.000 2.644 1078 C HA 0.285 5.054 4.460 0.516 0.000 0.417 1078 C C 2.122 177.073 174.990 -0.064 0.000 1.304 1078 C CA 0.058 59.051 59.018 -0.042 0.000 2.035 1078 C CB 0.509 28.292 27.740 0.072 0.000 2.673 1078 C HN 0.585 nan 8.230 nan 0.000 0.602 1079 S N 1.018 116.708 115.700 -0.016 0.000 2.419 1079 S HA -0.117 4.663 4.470 0.516 0.000 0.233 1079 S C 1.183 175.809 174.600 0.043 0.000 1.016 1079 S CA 0.902 59.100 58.200 -0.003 0.000 0.974 1079 S CB -0.405 62.826 63.200 0.052 0.000 0.786 1079 S HN 0.976 nan 8.310 nan 0.000 0.492 1080 C N 0.547 119.905 119.300 0.097 0.000 2.820 1080 C HA 0.243 5.013 4.460 0.516 0.000 0.359 1080 C C 0.495 175.582 174.990 0.162 0.000 1.357 1080 C CA -1.704 57.427 59.018 0.188 0.000 2.197 1080 C CB -1.112 26.729 27.740 0.169 0.000 2.569 1080 C HN 0.480 nan 8.230 nan 0.000 0.753 1081 W N -0.002 121.313 121.300 0.025 0.000 2.303 1081 W HA 0.567 5.242 4.660 0.025 0.000 0.334 1081 W C 1.647 178.182 176.519 0.027 0.000 1.197 1081 W CA -0.477 56.882 57.345 0.022 0.000 1.262 1081 W CB 0.361 29.832 29.460 0.019 0.000 1.153 1081 W HN 0.726 nan 8.180 nan 0.000 0.596 1082 R N 2.093 122.699 120.500 0.175 0.000 2.303 1082 R HA -0.176 4.474 4.340 0.516 0.000 0.225 1082 R C 1.119 177.502 176.300 0.139 0.000 1.114 1082 R CA 1.729 57.900 56.100 0.118 0.000 1.007 1082 R CB -0.639 29.702 30.300 0.069 0.000 0.861 1082 R HN 0.507 nan 8.270 nan 0.000 0.471 1083 N N -0.408 118.409 118.700 0.196 0.000 2.273 1083 N HA -0.005 5.044 4.740 0.516 0.000 0.231 1083 N C 0.066 175.647 175.510 0.117 0.000 1.134 1083 N CA 0.132 53.263 53.050 0.135 0.000 0.856 1083 N CB -0.975 37.588 38.487 0.126 0.000 1.068 1083 N HN 0.287 nan 8.380 nan 0.000 0.510 1084 C N -0.272 119.111 119.300 0.138 0.000 2.705 1084 C HA 0.345 5.115 4.460 0.516 0.000 0.348 1084 C C 2.136 177.184 174.990 0.098 0.000 1.386 1084 C CA -0.759 58.331 59.018 0.119 0.000 2.361 1084 C CB 0.833 28.655 27.740 0.137 0.000 2.486 1084 C HN 0.532 nan 8.230 nan 0.000 0.728 1085 R N 0.818 121.380 120.500 0.102 0.000 2.092 1085 R HA -0.104 4.546 4.340 0.516 0.000 0.231 1085 R C 0.892 177.303 176.300 0.185 0.000 1.119 1085 R CA 1.790 57.961 56.100 0.120 0.000 0.970 1085 R CB -0.499 29.872 30.300 0.119 0.000 0.864 1085 R HN 0.846 nan 8.270 nan 0.000 0.440 1086 N N 1.180 120.003 118.700 0.206 0.000 3.111 1086 N HA 0.027 5.077 4.740 0.516 0.000 0.302 1086 N C -1.271 174.383 175.510 0.239 0.000 1.317 1086 N CA 0.101 53.337 53.050 0.310 0.000 1.151 1086 N CB -0.022 38.604 38.487 0.232 0.000 1.456 1086 N HN 0.145 nan 8.380 nan 0.000 0.547 1087 R N -0.191 120.368 120.500 0.098 0.000 2.605 1087 R HA 0.290 4.939 4.340 0.516 0.000 0.291 1087 R C -0.562 175.632 176.300 -0.176 0.000 1.226 1087 R CA -0.392 55.711 56.100 0.005 0.000 0.981 1087 R CB 1.203 31.526 30.300 0.037 0.000 1.215 1087 R HN -0.008 nan 8.270 nan 0.000 0.428 1088 V N 0.955 120.687 119.914 -0.304 0.000 3.658 1088 V HA -0.004 4.426 4.120 0.516 0.000 0.197 1088 V C 1.637 177.519 176.094 -0.354 0.000 1.295 1088 V CA 0.199 62.256 62.300 -0.405 0.000 1.298 1088 V CB 0.274 31.596 31.823 -0.835 0.000 1.347 1088 V HN 0.442 nan 8.190 nan 0.000 0.548 1089 V N 2.195 121.800 119.914 -0.514 0.000 2.380 1089 V HA -0.330 4.099 4.120 0.516 0.000 0.251 1089 V C 2.576 178.465 176.094 -0.342 0.000 1.063 1089 V CA 2.695 64.495 62.300 -0.833 0.000 1.055 1089 V CB -1.103 30.324 31.823 -0.660 0.000 0.657 1089 V HN 0.857 nan 8.190 nan 0.000 0.455 1090 Q N 0.014 119.711 119.800 -0.171 0.000 2.508 1090 Q HA -0.147 4.502 4.340 0.516 0.000 0.214 1090 Q C 1.320 177.308 176.000 -0.020 0.000 0.979 1090 Q CA 1.361 57.126 55.803 -0.063 0.000 0.911 1090 Q CB -0.441 28.286 28.738 -0.019 0.000 0.969 1090 Q HN 0.582 nan 8.270 nan 0.000 0.504 1091 N N 0.770 119.456 118.700 -0.023 0.000 2.336 1091 N HA 0.128 5.178 4.740 0.516 0.000 0.189 1091 N C 0.509 176.069 175.510 0.084 0.000 1.113 1091 N CA 1.021 54.087 53.050 0.027 0.000 0.858 1091 N CB 0.843 39.341 38.487 0.018 0.000 0.970 1091 N HN 0.447 nan 8.380 nan 0.000 0.471 1092 G N 1.105 109.989 108.800 0.140 0.000 2.828 1092 G HA2 -0.271 3.999 3.960 0.516 0.000 0.463 1092 G HA3 -0.271 3.999 3.960 0.516 0.000 0.463 1092 G C -0.478 174.564 174.900 0.237 0.000 1.394 1092 G CA -0.518 44.705 45.100 0.205 0.000 0.862 1092 G HN 0.307 nan 8.290 nan 0.000 0.540 1093 L N 0.337 121.633 121.223 0.122 0.000 2.540 1093 L HA 0.569 5.219 4.340 0.516 0.000 0.276 1093 L C 1.606 178.475 176.870 -0.001 0.000 1.212 1093 L CA 2.286 57.116 54.840 -0.016 0.000 0.893 1093 L CB 0.343 42.392 42.059 -0.016 0.000 1.138 1093 L HN 1.743 nan 8.230 nan 0.000 0.491 1094 R N 3.868 124.341 120.500 -0.044 0.000 2.563 1094 R HA 0.778 5.428 4.340 0.516 0.000 0.443 1094 R C -0.137 176.141 176.300 -0.036 0.000 0.956 1094 R CA 0.244 56.335 56.100 -0.014 0.000 1.141 1094 R CB -0.479 29.832 30.300 0.018 0.000 1.553 1094 R HN 0.998 nan 8.270 nan 0.000 0.577 1095 A N 0.634 123.414 122.820 -0.066 0.000 2.355 1095 A HA 0.755 5.384 4.320 0.516 0.000 0.317 1095 A C -0.461 177.101 177.584 -0.037 0.000 1.094 1095 A CA -0.873 51.129 52.037 -0.058 0.000 0.764 1095 A CB 0.840 19.782 19.000 -0.095 0.000 1.230 1095 A HN 0.433 nan 8.150 nan 0.000 0.448 1096 R N 1.896 122.383 120.500 -0.022 0.000 2.248 1096 R HA 0.432 5.081 4.340 0.516 0.000 0.337 1096 R C -0.671 175.625 176.300 -0.005 0.000 1.085 1096 R CA 0.167 56.261 56.100 -0.011 0.000 0.934 1096 R CB 0.122 30.417 30.300 -0.008 0.000 1.034 1096 R HN 0.626 nan 8.270 nan 0.000 0.465 1097 L N 1.603 122.830 121.223 0.006 0.000 2.335 1097 L HA 0.524 5.174 4.340 0.516 0.000 0.268 1097 L C -0.078 176.818 176.870 0.044 0.000 1.016 1097 L CA -0.968 53.889 54.840 0.027 0.000 0.805 1097 L CB 1.567 43.649 42.059 0.038 0.000 1.311 1097 L HN 0.500 nan 8.230 nan 0.000 0.456 1098 Q N 1.453 121.301 119.800 0.080 0.000 2.313 1098 Q HA 0.308 4.957 4.340 0.516 0.000 0.260 1098 Q C -1.943 174.168 176.000 0.184 0.000 0.972 1098 Q CA -0.755 55.108 55.803 0.099 0.000 0.886 1098 Q CB 2.722 31.506 28.738 0.075 0.000 1.373 1098 Q HN 0.456 nan 8.270 nan 0.000 0.416 1099 L N 5.551 126.845 121.223 0.119 0.000 2.331 1099 L HA 0.507 5.157 4.340 0.516 0.000 0.278 1099 L C -1.382 175.643 176.870 0.258 0.000 1.106 1099 L CA 0.256 55.143 54.840 0.079 0.000 0.824 1099 L CB 0.337 42.268 42.059 -0.213 0.000 1.142 1099 L HN 0.604 nan 8.230 nan 0.000 0.443 1100 Y N 2.470 122.906 120.300 0.226 0.000 2.655 1100 Y HA 0.716 5.575 4.550 0.516 0.000 0.336 1100 Y C -0.972 175.090 175.900 0.270 0.000 1.154 1100 Y CA -1.566 56.700 58.100 0.276 0.000 1.055 1100 Y CB 0.862 39.391 38.460 0.115 0.000 1.295 1100 Y HN 0.619 nan 8.280 nan 0.000 0.465 1101 R N 1.895 122.335 120.500 -0.100 0.000 2.254 1101 R HA 0.517 5.167 4.340 0.516 0.000 0.318 1101 R C -0.429 175.684 176.300 -0.312 0.000 1.031 1101 R CA 0.173 55.915 56.100 -0.596 0.000 0.905 1101 R CB 0.821 30.684 30.300 -0.728 0.000 1.050 1101 R HN 0.967 nan 8.270 nan 0.000 0.456 1102 T N 0.177 114.494 114.554 -0.395 0.000 2.897 1102 T HA 0.436 5.096 4.350 0.516 0.000 0.278 1102 T C 1.167 175.780 174.700 -0.145 0.000 0.981 1102 T CA -0.172 61.833 62.100 -0.159 0.000 0.973 1102 T CB 1.539 70.316 68.868 -0.153 0.000 1.092 1102 T HN 0.613 nan 8.240 nan 0.000 0.543 1103 R N -0.910 119.551 120.500 -0.065 0.000 2.254 1103 R HA 0.424 5.073 4.340 0.516 0.000 0.195 1103 R C 1.637 177.894 176.300 -0.073 0.000 0.957 1103 R CA 1.439 57.498 56.100 -0.069 0.000 1.024 1103 R CB -1.465 28.816 30.300 -0.031 0.000 0.952 1103 R HN 0.994 nan 8.270 nan 0.000 0.484 1104 D N -1.469 118.891 120.400 -0.068 0.000 2.516 1104 D HA 0.394 5.344 4.640 0.516 0.000 0.241 1104 D C 0.965 177.219 176.300 -0.077 0.000 1.246 1104 D CA 0.312 54.275 54.000 -0.063 0.000 0.808 1104 D CB 0.185 40.964 40.800 -0.035 0.000 1.147 1104 D HN 0.365 nan 8.370 nan 0.000 0.527 1105 M N -0.069 119.476 119.600 -0.092 0.000 2.625 1105 M HA 0.474 5.264 4.480 0.516 0.000 0.396 1105 M C 1.385 177.625 176.300 -0.099 0.000 1.174 1105 M CA 0.251 55.497 55.300 -0.090 0.000 0.898 1105 M CB 1.604 34.174 32.600 -0.051 0.000 1.450 1105 M HN 0.447 nan 8.290 nan 0.000 0.522 1106 G N 1.524 110.232 108.800 -0.154 0.000 2.536 1106 G HA2 -0.275 3.995 3.960 0.516 0.000 0.280 1106 G HA3 -0.275 3.995 3.960 0.516 0.000 0.280 1106 G C -0.897 173.821 174.900 -0.303 0.000 1.152 1106 G CA -0.173 44.807 45.100 -0.200 0.000 0.970 1106 G HN 0.501 nan 8.290 nan 0.000 0.549 1107 W N 1.251 122.514 121.300 -0.061 0.000 2.449 1107 W HA 0.614 5.584 4.660 0.517 0.000 0.331 1107 W C 0.708 177.139 176.519 -0.147 0.000 1.119 1107 W CA 0.407 57.663 57.345 -0.148 0.000 1.240 1107 W CB 1.786 31.183 29.460 -0.106 0.000 1.251 1107 W HN 0.948 nan 8.180 nan 0.000 0.576 1108 G N 0.107 108.844 108.800 -0.105 0.000 2.766 1108 G HA2 0.709 4.979 3.960 0.516 0.000 0.288 1108 G HA3 0.709 4.979 3.960 0.516 0.000 0.288 1108 G C -2.001 172.872 174.900 -0.044 0.000 1.408 1108 G CA -0.835 44.194 45.100 -0.119 0.000 0.852 1108 G HN 0.301 nan 8.290 nan 0.000 0.487 1109 V N -0.159 119.866 119.914 0.186 0.000 2.735 1109 V HA 0.824 5.254 4.120 0.516 0.000 0.310 1109 V C -0.067 176.254 176.094 0.377 0.000 1.061 1109 V CA -0.870 61.605 62.300 0.292 0.000 0.913 1109 V CB 1.721 33.675 31.823 0.219 0.000 1.005 1109 V HN 1.158 nan 8.190 nan 0.000 0.428 1110 R N 1.312 122.008 120.500 0.327 0.000 2.836 1110 R HA 0.798 5.447 4.340 0.516 0.000 0.269 1110 R C -0.785 175.552 176.300 0.062 0.000 1.010 1110 R CA -0.550 55.644 56.100 0.157 0.000 0.930 1110 R CB 1.814 32.102 30.300 -0.020 0.000 1.218 1110 R HN 0.541 nan 8.270 nan 0.000 0.473 1111 S N 0.461 116.170 115.700 0.015 0.000 2.525 1111 S HA 0.333 5.113 4.470 0.516 0.000 0.278 1111 S C 0.500 175.087 174.600 -0.022 0.000 1.234 1111 S CA -0.928 57.271 58.200 -0.002 0.000 1.058 1111 S CB 0.593 63.789 63.200 -0.008 0.000 0.983 1111 S HN 0.612 nan 8.310 nan 0.000 0.495 1112 L N 3.765 124.977 121.223 -0.017 0.000 2.592 1112 L HA 0.255 4.905 4.340 0.516 0.000 0.227 1112 L C 0.703 177.561 176.870 -0.020 0.000 1.127 1112 L CA -0.047 54.779 54.840 -0.024 0.000 0.884 1112 L CB -0.363 41.687 42.059 -0.016 0.000 1.065 1112 L HN 0.718 nan 8.230 nan 0.000 0.457 1113 Q N -2.616 117.174 119.800 -0.017 0.000 2.648 1113 Q HA 0.342 4.992 4.340 0.516 0.000 0.300 1113 Q C -1.543 174.451 176.000 -0.010 0.000 0.954 1113 Q CA -1.060 54.735 55.803 -0.013 0.000 0.757 1113 Q CB 1.318 30.050 28.738 -0.010 0.000 1.482 1113 Q HN -0.160 nan 8.270 nan 0.000 0.437 1114 D N 1.192 121.589 120.400 -0.006 0.000 2.348 1114 D HA 0.332 5.282 4.640 0.516 0.000 0.253 1114 D C -0.476 175.825 176.300 0.003 0.000 1.161 1114 D CA 0.294 54.294 54.000 -0.001 0.000 0.876 1114 D CB 0.848 41.650 40.800 0.003 0.000 1.160 1114 D HN 0.375 nan 8.370 nan 0.000 0.459 1115 I N 4.014 124.587 120.570 0.005 0.000 2.355 1115 I HA 0.215 4.695 4.170 0.516 0.000 0.288 1115 I C -2.249 173.884 176.117 0.025 0.000 0.999 1115 I CA -2.120 59.186 61.300 0.010 0.000 1.163 1115 I CB 1.832 39.833 38.000 0.001 0.000 1.316 1115 I HN -0.041 nan 8.210 nan 0.000 0.454 1116 P HA 0.146 nan 4.420 nan 0.000 0.271 1116 P C -2.536 174.803 177.300 0.065 0.000 1.244 1116 P CA -1.029 62.100 63.100 0.048 0.000 0.793 1116 P CB -0.176 31.556 31.700 0.053 0.000 0.984 1117 P HA 0.115 nan 4.420 nan 0.000 0.271 1117 P C 0.551 177.915 177.300 0.107 0.000 1.216 1117 P CA 0.929 64.079 63.100 0.082 0.000 0.776 1117 P CB 0.099 31.842 31.700 0.072 0.000 0.881 1118 G N 1.384 110.260 108.800 0.128 0.000 2.198 1118 G HA2 -0.206 4.064 3.960 0.516 0.000 0.260 1118 G HA3 -0.206 4.064 3.960 0.516 0.000 0.260 1118 G C 0.064 175.151 174.900 0.312 0.000 1.025 1118 G CA -0.005 45.187 45.100 0.152 0.000 0.769 1118 G HN 0.557 nan 8.290 nan 0.000 0.507 1119 T N 0.537 115.257 114.554 0.277 0.000 2.845 1119 T HA 0.470 5.130 4.350 0.516 0.000 0.288 1119 T C -0.004 174.796 174.700 0.167 0.000 0.980 1119 T CA -0.386 61.855 62.100 0.234 0.000 1.071 1119 T CB 1.419 70.345 68.868 0.096 0.000 0.941 1119 T HN 0.561 nan 8.240 nan 0.000 0.487 1120 F N 4.642 124.504 119.950 -0.147 0.000 2.502 1120 F HA 0.313 5.152 4.527 0.520 0.000 0.371 1120 F C 0.667 176.264 175.800 -0.339 0.000 1.083 1120 F CA -0.616 56.945 58.000 -0.732 0.000 1.174 1120 F CB 0.008 38.636 39.000 -0.620 0.000 1.096 1120 F HN 0.321 nan 8.300 nan 0.000 0.545 1121 V N 4.904 124.346 119.914 -0.787 0.000 2.436 1121 V HA 0.047 4.476 4.120 0.516 0.000 0.240 1121 V C 0.626 176.227 176.094 -0.822 0.000 1.040 1121 V CA 1.239 63.174 62.300 -0.609 0.000 1.052 1121 V CB -0.158 31.520 31.823 -0.243 0.000 0.707 1121 V HN 0.985 nan 8.190 nan 0.000 0.469 1122 C N -1.611 117.247 119.300 -0.737 0.000 3.275 1122 C HA 0.610 5.379 4.460 0.516 0.000 0.345 1122 C C -0.745 174.266 174.990 0.035 0.000 1.257 1122 C CA -1.225 57.551 59.018 -0.402 0.000 1.203 1122 C CB 1.130 28.806 27.740 -0.107 0.000 1.492 1122 C HN 0.478 nan 8.230 nan 0.000 0.484 1123 E N 0.041 120.316 120.200 0.125 0.000 2.277 1123 E HA 0.401 5.061 4.350 0.516 0.000 0.274 1123 E C -1.589 175.020 176.600 0.015 0.000 1.022 1123 E CA -0.476 55.972 56.400 0.080 0.000 0.853 1123 E CB 1.047 30.794 29.700 0.079 0.000 1.086 1123 E HN 0.721 nan 8.360 nan 0.000 0.397 1124 Y N 4.431 124.565 120.300 -0.277 0.000 2.556 1124 Y HA 0.251 5.110 4.550 0.515 0.000 0.352 1124 Y C -0.969 174.803 175.900 -0.213 0.000 1.006 1124 Y CA -0.284 57.676 58.100 -0.234 0.000 1.277 1124 Y CB 0.239 38.361 38.460 -0.564 0.000 1.136 1124 Y HN 0.183 nan 8.280 nan 0.000 0.523 1125 V N 5.388 125.061 119.914 -0.403 0.000 2.713 1125 V HA 0.914 5.344 4.120 0.516 0.000 0.307 1125 V C 0.446 176.326 176.094 -0.357 0.000 1.052 1125 V CA 0.193 62.313 62.300 -0.299 0.000 0.967 1125 V CB 1.236 32.917 31.823 -0.236 0.000 1.019 1125 V HN 0.949 nan 8.190 nan 0.000 0.459 1126 G N 2.060 110.752 108.800 -0.180 0.000 2.356 1126 G HA2 0.263 4.533 3.960 0.516 0.000 0.281 1126 G HA3 0.263 4.533 3.960 0.516 0.000 0.281 1126 G C -1.344 173.556 174.900 0.000 0.000 1.246 1126 G CA -0.588 44.455 45.100 -0.094 0.000 0.889 1126 G HN 0.604 nan 8.290 nan 0.000 0.486 1127 E N 0.106 120.360 120.200 0.090 0.000 2.194 1127 E HA 0.411 5.071 4.350 0.516 0.000 0.284 1127 E C -0.827 175.839 176.600 0.110 0.000 1.035 1127 E CA -0.652 55.804 56.400 0.094 0.000 0.836 1127 E CB 1.130 30.967 29.700 0.228 0.000 1.070 1127 E HN 0.380 nan 8.360 nan 0.000 0.401 1128 L N 7.831 129.094 121.223 0.066 0.000 2.325 1128 L HA 0.339 4.989 4.340 0.516 0.000 0.284 1128 L C -0.575 176.405 176.870 0.183 0.000 1.089 1128 L CA 0.113 55.028 54.840 0.126 0.000 0.836 1128 L CB 0.171 42.249 42.059 0.033 0.000 1.184 1128 L HN 0.462 nan 8.230 nan 0.000 0.444 1129 I N 1.267 122.001 120.570 0.274 0.000 3.145 1129 I HA 0.736 5.215 4.170 0.516 0.000 0.313 1129 I C 0.006 176.333 176.117 0.349 0.000 1.122 1129 I CA -0.775 60.691 61.300 0.278 0.000 0.987 1129 I CB 2.072 40.184 38.000 0.185 0.000 1.236 1129 I HN 0.595 nan 8.210 nan 0.000 0.453 1130 S N 0.625 116.441 115.700 0.193 0.000 2.624 1130 S HA 0.122 4.901 4.470 0.516 0.000 0.263 1130 S C 0.558 175.082 174.600 -0.126 0.000 1.287 1130 S CA 0.290 58.400 58.200 -0.149 0.000 0.990 1130 S CB 1.393 64.512 63.200 -0.135 0.000 0.950 1130 S HN 0.856 nan 8.310 nan 0.000 0.561 1131 D N 0.715 120.968 120.400 -0.246 0.000 2.117 1131 D HA -0.086 4.863 4.640 0.516 0.000 0.197 1131 D C 1.877 178.139 176.300 -0.063 0.000 0.987 1131 D CA 1.744 55.670 54.000 -0.124 0.000 0.829 1131 D CB -0.310 40.401 40.800 -0.148 0.000 0.961 1131 D HN 0.497 nan 8.370 nan 0.000 0.460 1132 S N -0.420 115.238 115.700 -0.070 0.000 2.383 1132 S HA -0.140 4.639 4.470 0.516 0.000 0.227 1132 S C 1.723 176.322 174.600 -0.001 0.000 1.026 1132 S CA 1.061 59.243 58.200 -0.030 0.000 0.981 1132 S CB -0.275 62.908 63.200 -0.029 0.000 0.818 1132 S HN 0.309 nan 8.310 nan 0.000 0.472 1133 E N 2.071 122.277 120.200 0.010 0.000 2.106 1133 E HA 0.016 4.676 4.350 0.516 0.000 0.192 1133 E C 1.933 178.567 176.600 0.058 0.000 0.984 1133 E CA 1.251 57.676 56.400 0.042 0.000 0.806 1133 E CB -0.464 29.275 29.700 0.066 0.000 0.750 1133 E HN 0.385 nan 8.360 nan 0.000 0.458 1134 A N 0.428 123.280 122.820 0.054 0.000 1.930 1134 A HA -0.160 4.470 4.320 0.516 0.000 0.217 1134 A C 2.023 179.633 177.584 0.044 0.000 1.175 1134 A CA 1.734 53.811 52.037 0.066 0.000 0.627 1134 A CB -0.774 18.265 19.000 0.064 0.000 0.815 1134 A HN 0.381 nan 8.150 nan 0.000 0.443 1135 D N -0.504 119.909 120.400 0.021 0.000 2.309 1135 D HA -0.091 4.859 4.640 0.516 0.000 0.212 1135 D C 1.318 177.629 176.300 0.018 0.000 0.968 1135 D CA 1.450 55.457 54.000 0.011 0.000 0.882 1135 D CB 0.028 40.826 40.800 -0.003 0.000 0.918 1135 D HN 0.384 nan 8.370 nan 0.000 0.503 1136 V N -2.543 117.389 119.914 0.031 0.000 3.214 1136 V HA 0.420 4.850 4.120 0.516 0.000 0.330 1136 V C 0.162 176.288 176.094 0.054 0.000 1.403 1136 V CA -0.647 61.674 62.300 0.034 0.000 1.143 1136 V CB -0.287 31.554 31.823 0.030 0.000 1.098 1136 V HN -0.095 nan 8.190 nan 0.000 0.463 1137 R N 0.592 121.133 120.500 0.069 0.000 2.312 1137 R HA 0.620 5.270 4.340 0.516 0.000 0.311 1137 R C 1.458 177.806 176.300 0.080 0.000 1.004 1137 R CA 0.483 56.644 56.100 0.101 0.000 0.902 1137 R CB 1.643 32.028 30.300 0.142 0.000 1.073 1137 R HN 0.500 nan 8.270 nan 0.000 0.457 1138 E N 2.689 122.941 120.200 0.088 0.000 2.000 1138 E HA -0.196 4.464 4.350 0.516 0.000 0.199 1138 E C 0.554 177.187 176.600 0.055 0.000 1.011 1138 E CA 1.412 57.850 56.400 0.063 0.000 0.836 1138 E CB -0.300 29.443 29.700 0.072 0.000 0.778 1138 E HN 0.635 nan 8.360 nan 0.000 0.462 1139 E N 1.903 122.146 120.200 0.071 0.000 2.159 1139 E HA 0.107 4.767 4.350 0.516 0.000 0.272 1139 E C -0.464 176.183 176.600 0.079 0.000 1.138 1139 E CA 0.439 56.879 56.400 0.067 0.000 0.915 1139 E CB 0.623 30.357 29.700 0.058 0.000 1.028 1139 E HN 0.533 nan 8.360 nan 0.000 0.423 1140 D N 1.677 122.102 120.400 0.041 0.000 2.479 1140 D HA -0.044 4.905 4.640 0.516 0.000 0.218 1140 D C 0.303 176.609 176.300 0.010 0.000 1.177 1140 D CA 0.128 54.149 54.000 0.034 0.000 0.830 1140 D CB -0.262 40.532 40.800 -0.009 0.000 1.014 1140 D HN 0.252 nan 8.370 nan 0.000 0.503 1141 S N -0.778 114.906 115.700 -0.027 0.000 2.631 1141 S HA 0.052 4.832 4.470 0.516 0.000 0.217 1141 S C 0.351 174.776 174.600 -0.291 0.000 0.958 1141 S CA -0.305 57.838 58.200 -0.096 0.000 0.920 1141 S CB -0.649 62.469 63.200 -0.138 0.000 0.776 1141 S HN 0.208 nan 8.310 nan 0.000 0.517 1142 Y N 0.842 121.175 120.300 0.055 0.000 2.682 1142 Y HA 0.520 5.379 4.550 0.516 0.000 0.251 1142 Y C 0.466 176.475 175.900 0.182 0.000 1.172 1142 Y CA -0.836 57.305 58.100 0.068 0.000 1.186 1142 Y CB 0.213 38.643 38.460 -0.051 0.000 1.216 1142 Y HN 0.194 nan 8.280 nan 0.000 0.540 1143 L N -0.312 121.058 121.223 0.244 0.000 2.469 1143 L HA 0.400 5.050 4.340 0.516 0.000 0.253 1143 L C -1.046 175.975 176.870 0.252 0.000 1.143 1143 L CA -0.609 54.382 54.840 0.251 0.000 0.804 1143 L CB 1.126 43.273 42.059 0.146 0.000 1.214 1143 L HN 0.037 nan 8.230 nan 0.000 0.476 1144 F N -0.083 119.910 119.950 0.071 0.000 2.670 1144 F HA 0.238 5.075 4.527 0.517 0.000 0.332 1144 F C -1.180 174.630 175.800 0.017 0.000 1.179 1144 F CA -0.980 56.986 58.000 -0.057 0.000 1.076 1144 F CB 1.285 40.118 39.000 -0.278 0.000 1.322 1144 F HN 0.343 nan 8.300 nan 0.000 0.515 1145 D N 7.145 127.482 120.400 -0.105 0.000 2.277 1145 D HA 0.271 5.220 4.640 0.516 0.000 0.249 1145 D C 1.040 177.420 176.300 0.132 0.000 1.134 1145 D CA -0.011 54.004 54.000 0.025 0.000 0.863 1145 D CB 2.050 42.813 40.800 -0.061 0.000 1.143 1145 D HN 0.592 nan 8.370 nan 0.000 0.458 1146 L N 1.351 122.698 121.223 0.206 0.000 2.209 1146 L HA 0.010 4.659 4.340 0.516 0.000 0.207 1146 L C 1.475 178.418 176.870 0.122 0.000 1.094 1146 L CA 0.691 55.651 54.840 0.200 0.000 0.790 1146 L CB -0.986 41.190 42.059 0.195 0.000 0.932 1146 L HN 0.554 nan 8.230 nan 0.000 0.447 1152 E N 0.685 120.877 120.200 -0.013 0.000 2.003 1152 E HA 0.440 5.100 4.350 0.516 0.000 0.279 1152 E C 0.140 176.712 176.600 -0.046 0.000 1.132 1152 E CA -0.518 55.858 56.400 -0.041 0.000 0.888 1152 E CB 0.446 30.173 29.700 0.046 0.000 1.056 1152 E HN 0.697 nan 8.360 nan 0.000 0.399 1153 V N 2.128 121.942 119.914 -0.167 0.000 3.103 1153 V HA 0.680 5.110 4.120 0.516 0.000 0.318 1153 V C -1.125 174.773 176.094 -0.327 0.000 1.114 1153 V CA -0.670 61.579 62.300 -0.085 0.000 1.020 1153 V CB 1.158 32.964 31.823 -0.028 0.000 1.085 1153 V HN 0.564 nan 8.190 nan 0.000 0.446 1154 Y N -0.813 119.490 120.300 0.005 0.000 2.609 1154 Y HA 0.812 5.673 4.550 0.518 0.000 0.342 1154 Y C 0.010 175.981 175.900 0.119 0.000 1.058 1154 Y CA -0.608 57.542 58.100 0.084 0.000 1.055 1154 Y CB 2.205 40.751 38.460 0.143 0.000 1.292 1154 Y HN 0.953 nan 8.280 nan 0.000 0.476 1155 C N 1.807 121.295 119.300 0.313 0.000 3.044 1155 C HA 0.636 5.406 4.460 0.516 0.000 0.315 1155 C C -1.096 174.072 174.990 0.295 0.000 1.320 1155 C CA -0.861 58.319 59.018 0.269 0.000 1.582 1155 C CB 1.769 29.627 27.740 0.195 0.000 2.039 1155 C HN 0.453 nan 8.230 nan 0.000 0.466 1156 I N 2.376 123.137 120.570 0.318 0.000 2.382 1156 I HA 0.296 4.776 4.170 0.516 0.000 0.286 1156 I C -0.593 175.721 176.117 0.329 0.000 1.002 1156 I CA 0.236 61.716 61.300 0.299 0.000 1.135 1156 I CB 1.126 39.322 38.000 0.327 0.000 1.288 1156 I HN 0.682 nan 8.210 nan 0.000 0.448 1157 D N 5.296 125.845 120.400 0.247 0.000 2.303 1157 D HA 0.529 5.478 4.640 0.516 0.000 0.236 1157 D C 0.389 176.783 176.300 0.157 0.000 1.068 1157 D CA -0.300 53.841 54.000 0.235 0.000 0.830 1157 D CB 1.877 42.817 40.800 0.233 0.000 1.109 1157 D HN 0.603 nan 8.370 nan 0.000 0.496 1158 A N 4.162 127.043 122.820 0.101 0.000 2.423 1158 A HA 0.102 4.732 4.320 0.516 0.000 0.246 1158 A C 1.821 179.215 177.584 -0.317 0.000 1.278 1158 A CA -0.147 51.819 52.037 -0.118 0.000 0.903 1158 A CB -0.042 18.785 19.000 -0.289 0.000 0.997 1158 A HN 0.449 nan 8.150 nan 0.000 0.510 1159 R N 0.080 120.404 120.500 -0.293 0.000 2.070 1159 R HA -0.078 4.572 4.340 0.516 0.000 0.233 1159 R C 0.969 176.819 176.300 -0.750 0.000 1.137 1159 R CA 2.342 58.013 56.100 -0.715 0.000 0.945 1159 R CB -0.747 29.160 30.300 -0.655 0.000 0.845 1159 R HN 0.431 nan 8.270 nan 0.000 0.430 1160 F N -2.059 117.772 119.950 -0.198 0.000 2.374 1160 F HA 0.250 5.086 4.527 0.516 0.000 0.291 1160 F C 0.118 175.601 175.800 -0.527 0.000 1.084 1160 F CA 0.225 58.014 58.000 -0.352 0.000 1.413 1160 F CB 0.096 38.878 39.000 -0.364 0.000 1.099 1160 F HN -0.124 nan 8.300 nan 0.000 0.534 1161 Y N -0.348 120.009 120.300 0.095 0.000 2.373 1161 Y HA 0.654 5.514 4.550 0.517 0.000 0.336 1161 Y C 0.332 176.168 175.900 -0.108 0.000 0.979 1161 Y CA -1.299 56.812 58.100 0.018 0.000 1.080 1161 Y CB 1.686 40.148 38.460 0.003 0.000 1.190 1161 Y HN -0.030 nan 8.280 nan 0.000 0.446 1162 G N 2.089 110.872 108.800 -0.029 0.000 2.559 1162 G HA2 0.388 4.658 3.960 0.516 0.000 0.291 1162 G HA3 0.388 4.658 3.960 0.516 0.000 0.291 1162 G C -1.712 172.890 174.900 -0.498 0.000 1.424 1162 G CA -1.090 43.835 45.100 -0.292 0.000 0.786 1162 G HN 0.564 nan 8.290 nan 0.000 0.485 1163 N N -1.468 116.868 118.700 -0.607 0.000 2.879 1163 N HA 0.375 5.425 4.740 0.516 0.000 0.329 1163 N C 1.360 176.684 175.510 -0.309 0.000 1.337 1163 N CA -0.065 52.481 53.050 -0.840 0.000 0.844 1163 N CB 0.944 39.126 38.487 -0.509 0.000 1.236 1163 N HN 0.706 nan 8.380 nan 0.000 0.601 1164 V N 0.537 120.505 119.914 0.089 0.000 2.439 1164 V HA -0.251 4.179 4.120 0.516 0.000 0.253 1164 V C 1.905 178.090 176.094 0.152 0.000 1.074 1164 V CA 2.578 65.051 62.300 0.288 0.000 1.076 1164 V CB -1.087 30.908 31.823 0.286 0.000 0.664 1164 V HN 0.695 nan 8.190 nan 0.000 0.461 1165 S N 0.428 116.138 115.700 0.017 0.000 2.440 1165 S HA -0.230 4.549 4.470 0.516 0.000 0.238 1165 S C 1.806 176.437 174.600 0.051 0.000 1.010 1165 S CA 1.661 59.908 58.200 0.078 0.000 0.972 1165 S CB -0.508 62.777 63.200 0.141 0.000 0.774 1165 S HN 0.881 nan 8.310 nan 0.000 0.501 1166 R N 0.219 120.564 120.500 -0.259 0.000 2.293 1166 R HA -0.014 4.636 4.340 0.516 0.000 0.219 1166 R C 0.634 176.759 176.300 -0.292 0.000 1.091 1166 R CA 1.216 57.123 56.100 -0.322 0.000 1.004 1166 R CB -0.520 29.339 30.300 -0.736 0.000 0.865 1166 R HN 0.374 nan 8.270 nan 0.000 0.469 1167 F N 1.101 121.111 119.950 0.100 0.000 2.664 1167 F HA 0.397 5.233 4.527 0.516 0.000 0.303 1167 F C 0.537 176.430 175.800 0.155 0.000 1.092 1167 F CA -0.810 57.263 58.000 0.121 0.000 1.305 1167 F CB 0.355 39.387 39.000 0.053 0.000 1.054 1167 F HN -0.147 nan 8.300 nan 0.000 0.565 1168 I N 1.519 122.280 120.570 0.318 0.000 2.452 1168 I HA 0.049 4.529 4.170 0.516 0.000 0.287 1168 I C 0.259 176.563 176.117 0.311 0.000 1.079 1168 I CA -0.197 61.283 61.300 0.300 0.000 1.387 1168 I CB 0.123 38.300 38.000 0.296 0.000 1.404 1168 I HN 0.040 nan 8.210 nan 0.000 0.522 1169 N N 4.086 122.903 118.700 0.195 0.000 2.408 1169 N HA 0.135 5.184 4.740 0.516 0.000 0.260 1169 N C -0.372 175.033 175.510 -0.174 0.000 1.242 1169 N CA -0.428 52.674 53.050 0.086 0.000 0.959 1169 N CB 0.572 39.080 38.487 0.034 0.000 1.201 1169 N HN 0.545 nan 8.380 nan 0.000 0.511 1170 H N -0.222 118.391 119.070 -0.762 0.000 2.562 1170 H HA 0.233 5.098 4.556 0.516 0.000 0.352 1170 H C -0.827 174.315 175.328 -0.309 0.000 1.125 1170 H CA 0.123 55.562 56.048 -1.016 0.000 1.379 1170 H CB 0.511 29.355 29.762 -1.530 0.000 1.464 1170 H HN 0.391 nan 8.280 nan 0.000 0.563 1171 H N 3.938 122.330 119.070 -1.129 0.000 3.026 1171 H HA 0.168 5.034 4.556 0.517 0.000 0.352 1171 H C -0.061 174.859 175.328 -0.681 0.000 1.090 1171 H CA -0.719 54.939 56.048 -0.649 0.000 1.268 1171 H CB 1.297 30.897 29.762 -0.271 0.000 1.816 1171 H HN 0.850 nan 8.280 nan 0.000 0.518 1172 C N 1.905 121.051 119.300 -0.257 0.000 2.432 1172 C HA 0.017 4.787 4.460 0.516 0.000 0.280 1172 C C 1.107 176.178 174.990 0.135 0.000 1.353 1172 C CA 0.502 59.516 59.018 -0.006 0.000 1.766 1172 C CB -0.260 27.467 27.740 -0.022 0.000 1.924 1172 C HN 0.547 nan 8.230 nan 0.000 0.509 1173 E N 1.037 121.456 120.200 0.366 0.000 3.312 1173 E HA 0.188 4.848 4.350 0.516 0.000 0.215 1173 E C -2.376 174.182 176.600 -0.071 0.000 1.160 1173 E CA -1.278 55.201 56.400 0.131 0.000 1.267 1173 E CB 0.315 30.084 29.700 0.115 0.000 1.361 1173 E HN 0.477 nan 8.360 nan 0.000 0.433 1174 P HA -0.050 nan 4.420 nan 0.000 0.264 1174 P C 0.169 177.448 177.300 -0.035 0.000 1.183 1174 P CA 0.112 63.189 63.100 -0.039 0.000 0.763 1174 P CB 0.658 32.422 31.700 0.106 0.000 0.807 1175 N N 2.323 120.990 118.700 -0.056 0.000 2.280 1175 N HA 0.097 5.146 4.740 0.516 0.000 0.192 1175 N C 0.089 175.635 175.510 0.060 0.000 1.109 1175 N CA 0.232 53.274 53.050 -0.014 0.000 0.855 1175 N CB 0.002 38.459 38.487 -0.050 0.000 0.974 1175 N HN 0.337 nan 8.380 nan 0.000 0.482 1176 L N 0.011 121.299 121.223 0.107 0.000 2.370 1176 L HA 0.654 5.304 4.340 0.516 0.000 0.266 1176 L C -1.158 175.888 176.870 0.292 0.000 1.002 1176 L CA -1.299 53.646 54.840 0.174 0.000 0.818 1176 L CB 2.701 44.795 42.059 0.059 0.000 1.325 1176 L HN -0.136 nan 8.230 nan 0.000 0.418 1177 V N 4.118 124.255 119.914 0.372 0.000 2.686 1177 V HA 0.630 5.059 4.120 0.516 0.000 0.306 1177 V C -2.479 173.869 176.094 0.424 0.000 1.065 1177 V CA -1.778 60.753 62.300 0.384 0.000 0.894 1177 V CB 2.971 34.971 31.823 0.295 0.000 1.004 1177 V HN 0.543 nan 8.190 nan 0.000 0.424 1178 P HA 0.396 nan 4.420 nan 0.000 0.285 1178 P C -1.219 176.137 177.300 0.093 0.000 1.259 1178 P CA -0.150 62.967 63.100 0.028 0.000 0.794 1178 P CB 1.788 33.481 31.700 -0.012 0.000 0.940 1179 V N 4.654 124.595 119.914 0.045 0.000 2.709 1179 V HA 0.378 4.808 4.120 0.516 0.000 0.308 1179 V C 0.540 176.614 176.094 -0.033 0.000 1.062 1179 V CA -0.917 61.430 62.300 0.079 0.000 0.901 1179 V CB 2.127 34.045 31.823 0.158 0.000 1.003 1179 V HN 0.446 nan 8.190 nan 0.000 0.425 1180 R N 2.458 122.927 120.500 -0.051 0.000 2.267 1180 R HA 0.623 5.273 4.340 0.516 0.000 0.319 1180 R C -0.951 175.190 176.300 -0.266 0.000 1.067 1180 R CA -0.163 55.829 56.100 -0.180 0.000 0.936 1180 R CB 1.154 31.382 30.300 -0.120 0.000 1.006 1180 R HN 0.518 nan 8.270 nan 0.000 0.452 1181 V N 4.491 124.152 119.914 -0.422 0.000 2.735 1181 V HA 0.490 4.919 4.120 0.516 0.000 0.310 1181 V C -0.761 174.915 176.094 -0.698 0.000 1.061 1181 V CA -0.816 61.247 62.300 -0.395 0.000 0.913 1181 V CB 1.750 33.469 31.823 -0.174 0.000 1.005 1181 V HN 0.505 nan 8.190 nan 0.000 0.428 1182 F N 3.329 123.067 119.950 -0.354 0.000 2.495 1182 F HA 0.708 5.543 4.527 0.512 0.000 0.327 1182 F C 0.546 176.223 175.800 -0.205 0.000 1.103 1182 F CA -0.390 57.389 58.000 -0.369 0.000 0.949 1182 F CB 2.030 40.701 39.000 -0.547 0.000 1.142 1182 F HN 0.412 nan 8.300 nan 0.000 0.457 1183 M N 1.178 120.751 119.600 -0.046 0.000 2.953 1183 M HA 0.321 5.111 4.480 0.516 0.000 0.166 1183 M C 1.818 178.161 176.300 0.072 0.000 2.045 1183 M CA 0.374 55.687 55.300 0.022 0.000 1.492 1183 M CB -0.422 32.169 32.600 -0.015 0.000 1.172 1183 M HN 0.546 nan 8.290 nan 0.000 0.615 1184 A N 0.246 123.114 122.820 0.079 0.000 2.070 1184 A HA -0.062 4.568 4.320 0.516 0.000 0.220 1184 A C 0.517 178.278 177.584 0.295 0.000 1.159 1184 A CA 1.742 53.919 52.037 0.233 0.000 0.656 1184 A CB -1.136 17.974 19.000 0.183 0.000 0.800 1184 A HN 0.761 nan 8.150 nan 0.000 0.453 1185 H N -4.569 114.635 119.070 0.224 0.000 2.977 1185 H HA 0.709 5.576 4.556 0.518 0.000 0.350 1185 H C -0.772 174.726 175.328 0.284 0.000 1.238 1185 H CA -0.936 55.247 56.048 0.224 0.000 1.124 1185 H CB 0.689 30.563 29.762 0.188 0.000 1.866 1185 H HN -0.014 nan 8.280 nan 0.000 0.550 1186 Q N 0.260 120.318 119.800 0.429 0.000 2.215 1186 Q HA 0.143 4.793 4.340 0.516 0.000 0.337 1186 Q C -0.962 175.183 176.000 0.241 0.000 0.887 1186 Q CA -0.398 55.547 55.803 0.236 0.000 1.134 1186 Q CB 0.839 29.660 28.738 0.138 0.000 1.303 1186 Q HN 0.546 nan 8.270 nan 0.000 0.421 1187 D N 1.269 122.034 120.400 0.607 0.000 2.374 1187 D HA 0.060 5.010 4.640 0.516 0.000 0.240 1187 D C 0.894 177.437 176.300 0.405 0.000 1.229 1187 D CA -0.014 54.212 54.000 0.376 0.000 0.895 1187 D CB 0.862 41.868 40.800 0.343 0.000 1.046 1187 D HN 0.377 nan 8.370 nan 0.000 0.498 1188 L N 3.446 124.759 121.223 0.150 0.000 2.447 1188 L HA -0.152 4.498 4.340 0.516 0.000 0.225 1188 L C 2.299 179.287 176.870 0.196 0.000 1.148 1188 L CA 0.800 55.744 54.840 0.174 0.000 0.808 1188 L CB -0.162 41.918 42.059 0.034 0.000 0.928 1188 L HN 0.272 nan 8.230 nan 0.000 0.448 1189 R N -0.567 119.908 120.500 -0.043 0.000 2.193 1189 R HA -0.016 4.633 4.340 0.516 0.000 0.213 1189 R C 0.102 176.036 176.300 -0.610 0.000 1.055 1189 R CA 0.708 56.563 56.100 -0.409 0.000 0.995 1189 R CB 0.081 29.881 30.300 -0.833 0.000 0.893 1189 R HN 0.162 nan 8.270 nan 0.000 0.459 1190 F N 1.905 121.962 119.950 0.179 0.000 2.532 1190 F HA 0.323 5.159 4.527 0.515 0.000 0.313 1190 F C -2.073 173.801 175.800 0.123 0.000 1.301 1190 F CA -3.143 54.930 58.000 0.120 0.000 1.154 1190 F CB 0.604 39.604 39.000 0.001 0.000 1.335 1190 F HN -0.172 nan 8.300 nan 0.000 0.542 1191 P HA 0.247 nan 4.420 nan 0.000 0.277 1191 P C -0.416 176.692 177.300 -0.320 0.000 1.240 1191 P CA -0.421 62.325 63.100 -0.591 0.000 0.798 1191 P CB 1.294 32.648 31.700 -0.577 0.000 0.979 1192 R N 1.485 121.728 120.500 -0.429 0.000 2.474 1192 R HA 0.491 5.141 4.340 0.516 0.000 0.295 1192 R C -0.035 176.085 176.300 -0.300 0.000 0.980 1192 R CA -0.990 54.952 56.100 -0.264 0.000 0.934 1192 R CB 0.841 31.008 30.300 -0.222 0.000 1.101 1192 R HN 0.422 nan 8.270 nan 0.000 0.469 1193 I N 2.652 123.030 120.570 -0.321 0.000 2.301 1193 I HA 0.248 4.728 4.170 0.516 0.000 0.292 1193 I C 0.334 176.173 176.117 -0.463 0.000 1.046 1193 I CA -0.303 60.709 61.300 -0.480 0.000 1.282 1193 I CB 0.620 38.103 38.000 -0.863 0.000 1.409 1193 I HN 0.634 nan 8.210 nan 0.000 0.484 1194 A N 7.176 129.798 122.820 -0.330 0.000 2.330 1194 A HA 0.766 5.396 4.320 0.516 0.000 0.327 1194 A C -0.947 176.535 177.584 -0.169 0.000 1.155 1194 A CA -0.406 51.551 52.037 -0.132 0.000 0.803 1194 A CB 0.611 19.629 19.000 0.031 0.000 1.208 1194 A HN 0.410 nan 8.150 nan 0.000 0.477 1195 F N 1.355 121.324 119.950 0.033 0.000 2.408 1195 F HA 0.643 5.480 4.527 0.517 0.000 0.344 1195 F C -0.346 175.369 175.800 -0.142 0.000 1.112 1195 F CA -0.329 57.656 58.000 -0.025 0.000 1.096 1195 F CB 1.207 40.143 39.000 -0.106 0.000 1.129 1195 F HN 0.446 nan 8.300 nan 0.000 0.486 1196 F N 0.588 120.703 119.950 0.275 0.000 2.546 1196 F HA 0.466 5.300 4.527 0.512 0.000 0.320 1196 F C 0.125 175.999 175.800 0.123 0.000 1.076 1196 F CA -0.991 57.109 58.000 0.166 0.000 0.928 1196 F CB 1.955 40.991 39.000 0.061 0.000 1.189 1196 F HN 0.384 nan 8.300 nan 0.000 0.465 1197 S N -0.924 114.924 115.700 0.247 0.000 2.580 1197 S HA 0.249 5.028 4.470 0.516 0.000 0.274 1197 S C 0.607 175.301 174.600 0.156 0.000 1.329 1197 S CA 0.000 58.293 58.200 0.155 0.000 1.036 1197 S CB 1.154 64.413 63.200 0.098 0.000 0.919 1197 S HN 0.806 nan 8.310 nan 0.000 0.515 1198 T N -1.457 113.169 114.554 0.120 0.000 3.069 1198 T HA 0.340 5.000 4.350 0.516 0.000 0.252 1198 T C 0.338 175.084 174.700 0.076 0.000 1.053 1198 T CA -0.498 61.667 62.100 0.108 0.000 0.964 1198 T CB -0.570 68.361 68.868 0.106 0.000 1.005 1198 T HN 1.001 nan 8.240 nan 0.000 0.532 1199 R N -0.918 119.620 120.500 0.064 0.000 2.832 1199 R HA 0.492 5.142 4.340 0.516 0.000 0.283 1199 R C -1.861 174.463 176.300 0.039 0.000 0.998 1199 R CA -1.187 54.941 56.100 0.046 0.000 0.843 1199 R CB -0.034 30.284 30.300 0.029 0.000 1.332 1199 R HN 0.070 nan 8.270 nan 0.000 0.490 1200 L N 1.680 122.921 121.223 0.030 0.000 2.462 1200 L HA 0.362 5.012 4.340 0.516 0.000 0.272 1200 L C -0.734 176.143 176.870 0.012 0.000 1.166 1200 L CA 0.451 55.305 54.840 0.024 0.000 0.880 1200 L CB 0.282 42.353 42.059 0.020 0.000 1.142 1200 L HN 0.504 nan 8.230 nan 0.000 0.473 1201 I N 5.547 126.123 120.570 0.010 0.000 2.330 1201 I HA 0.244 4.723 4.170 0.516 0.000 0.286 1201 I C 0.194 176.309 176.117 -0.003 0.000 1.025 1201 I CA -0.516 60.784 61.300 0.000 0.000 1.197 1201 I CB 0.801 38.801 38.000 0.001 0.000 1.358 1201 I HN 0.657 nan 8.210 nan 0.000 0.467 1202 E N 4.461 124.657 120.200 -0.007 0.000 2.392 1202 E HA 0.304 4.964 4.350 0.516 0.000 0.264 1202 E C 0.211 176.801 176.600 -0.017 0.000 1.024 1202 E CA -0.509 55.885 56.400 -0.010 0.000 0.903 1202 E CB 0.917 30.610 29.700 -0.010 0.000 0.963 1202 E HN 0.698 nan 8.360 nan 0.000 0.432 1203 A N 2.136 124.945 122.820 -0.018 0.000 2.567 1203 A HA 0.326 4.956 4.320 0.516 0.000 0.240 1203 A C 1.300 178.858 177.584 -0.042 0.000 1.053 1203 A CA 0.785 52.806 52.037 -0.027 0.000 0.755 1203 A CB -0.513 18.473 19.000 -0.023 0.000 0.978 1203 A HN 0.849 nan 8.150 nan 0.000 0.507 1204 G N 1.220 109.984 108.800 -0.061 0.000 2.234 1204 G HA2 -0.236 4.034 3.960 0.516 0.000 0.235 1204 G HA3 -0.236 4.034 3.960 0.516 0.000 0.235 1204 G C 0.273 175.109 174.900 -0.106 0.000 0.997 1204 G CA 0.445 45.484 45.100 -0.102 0.000 0.623 1204 G HN 1.122 nan 8.290 nan 0.000 0.514 1205 E N 1.002 121.169 120.200 -0.055 0.000 2.373 1205 E HA 0.411 5.071 4.350 0.516 0.000 0.267 1205 E C 0.500 177.102 176.600 0.003 0.000 1.032 1205 E CA -0.338 56.046 56.400 -0.027 0.000 0.889 1205 E CB 0.335 30.025 29.700 -0.015 0.000 0.984 1205 E HN 0.448 nan 8.360 nan 0.000 0.425 1206 Q N 3.530 123.363 119.800 0.054 0.000 2.299 1206 Q HA 0.232 4.882 4.340 0.516 0.000 0.246 1206 Q C -0.786 175.274 176.000 0.101 0.000 0.935 1206 Q CA -0.496 55.398 55.803 0.151 0.000 0.887 1206 Q CB 0.745 29.630 28.738 0.245 0.000 1.223 1206 Q HN 0.544 nan 8.270 nan 0.000 0.439 1207 L N 1.780 123.075 121.223 0.119 0.000 2.379 1207 L HA 0.750 5.400 4.340 0.516 0.000 0.269 1207 L C 0.436 177.357 176.870 0.084 0.000 1.084 1207 L CA -0.433 54.447 54.840 0.068 0.000 0.802 1207 L CB 1.490 43.580 42.059 0.051 0.000 1.175 1207 L HN 0.813 nan 8.230 nan 0.000 0.448 1208 G N 1.277 110.115 108.800 0.063 0.000 2.632 1208 G HA2 0.610 4.880 3.960 0.516 0.000 0.292 1208 G HA3 0.610 4.880 3.960 0.516 0.000 0.292 1208 G C -1.743 173.250 174.900 0.155 0.000 1.465 1208 G CA -0.501 44.650 45.100 0.085 0.000 0.824 1208 G HN 0.528 nan 8.290 nan 0.000 0.509 1209 F N -0.771 119.182 119.950 0.005 0.000 2.685 1209 F HA 0.768 5.606 4.527 0.518 0.000 0.315 1209 F C -1.245 174.630 175.800 0.126 0.000 1.126 1209 F CA -1.432 56.613 58.000 0.074 0.000 0.950 1209 F CB 1.916 40.983 39.000 0.112 0.000 1.360 1209 F HN 0.385 nan 8.300 nan 0.000 0.469 1210 D N 1.528 122.116 120.400 0.313 0.000 2.352 1210 D HA 0.122 5.072 4.640 0.516 0.000 0.245 1210 D C 0.657 177.236 176.300 0.465 0.000 1.224 1210 D CA 0.059 54.227 54.000 0.280 0.000 0.879 1210 D CB 0.153 41.135 40.800 0.304 0.000 1.057 1210 D HN 0.513 nan 8.370 nan 0.000 0.491 1211 Y N 2.996 123.377 120.300 0.135 0.000 2.298 1211 Y HA 0.008 4.867 4.550 0.516 0.000 0.287 1211 Y C 1.917 177.827 175.900 0.016 0.000 1.164 1211 Y CA 1.030 59.030 58.100 -0.166 0.000 1.229 1211 Y CB -0.717 37.242 38.460 -0.835 0.000 0.977 1211 Y HN 0.641 nan 8.280 nan 0.000 0.538 1212 G N -0.592 108.418 108.800 0.349 0.000 2.603 1212 G HA2 -0.172 4.097 3.960 0.516 0.000 0.686 1212 G HA3 -0.172 4.097 3.960 0.516 0.000 0.686 1212 G C 0.356 175.423 174.900 0.278 0.000 1.286 1212 G CA -0.219 45.042 45.100 0.268 0.000 0.871 1212 G HN 0.020 nan 8.290 nan 0.000 0.568 1213 E N -0.040 120.285 120.200 0.209 0.000 2.047 1213 E HA -0.114 4.546 4.350 0.516 0.000 0.191 1213 E C 2.510 179.182 176.600 0.120 0.000 0.987 1213 E CA 1.455 57.966 56.400 0.185 0.000 0.799 1213 E CB -0.250 29.532 29.700 0.137 0.000 0.752 1213 E HN 0.600 nan 8.360 nan 0.000 0.449 1214 R N -0.125 120.416 120.500 0.068 0.000 2.105 1214 R HA -0.168 4.481 4.340 0.516 0.000 0.239 1214 R C 2.336 178.619 176.300 -0.029 0.000 1.135 1214 R CA 1.329 57.434 56.100 0.009 0.000 0.967 1214 R CB -0.464 29.827 30.300 -0.014 0.000 0.861 1214 R HN 0.160 nan 8.270 nan 0.000 0.442 1215 F N -0.144 119.705 119.950 -0.168 0.000 2.051 1215 F HA -0.205 4.632 4.527 0.517 0.000 0.296 1215 F C 1.512 177.052 175.800 -0.433 0.000 1.122 1215 F CA 1.926 59.731 58.000 -0.326 0.000 1.201 1215 F CB -0.500 38.255 39.000 -0.408 0.000 0.978 1215 F HN 0.047 nan 8.300 nan 0.000 0.472 1216 W N 0.940 122.246 121.300 0.011 0.000 2.465 1216 W HA -0.141 4.828 4.660 0.516 0.000 0.268 1216 W C 2.115 178.488 176.519 -0.243 0.000 1.242 1216 W CA 0.795 57.995 57.345 -0.242 0.000 1.248 1216 W CB -0.344 28.779 29.460 -0.562 0.000 1.118 1216 W HN 0.033 nan 8.180 nan 0.000 0.587 1217 D N -0.090 120.316 120.400 0.010 0.000 2.269 1217 D HA -0.076 4.873 4.640 0.516 0.000 0.208 1217 D C 1.915 178.148 176.300 -0.111 0.000 0.963 1217 D CA 1.164 55.153 54.000 -0.020 0.000 0.864 1217 D CB 0.032 40.829 40.800 -0.006 0.000 0.936 1217 D HN 0.254 nan 8.370 nan 0.000 0.505 1218 I N 0.400 120.834 120.570 -0.226 0.000 2.726 1218 I HA -0.090 4.389 4.170 0.516 0.000 0.243 1218 I C 1.997 177.876 176.117 -0.397 0.000 1.082 1218 I CA 0.230 61.359 61.300 -0.286 0.000 1.447 1218 I CB 0.091 37.895 38.000 -0.327 0.000 1.250 1218 I HN -0.276 nan 8.210 nan 0.000 0.453 1219 K N 1.363 121.349 120.400 -0.689 0.000 2.365 1219 K HA 0.021 4.651 4.320 0.516 0.000 0.199 1219 K C 1.828 177.974 176.600 -0.757 0.000 1.045 1219 K CA 0.904 56.663 56.287 -0.881 0.000 0.962 1219 K CB -0.680 30.939 32.500 -1.468 0.000 0.759 1219 K HN 0.397 nan 8.250 nan 0.000 0.469 1220 G N 1.311 109.906 108.800 -0.342 0.000 2.559 1220 G HA2 -0.240 4.030 3.960 0.516 0.000 0.216 1220 G HA3 -0.240 4.030 3.960 0.516 0.000 0.216 1220 G C 1.652 176.477 174.900 -0.125 0.000 1.126 1220 G CA 1.110 46.174 45.100 -0.059 0.000 0.778 1220 G HN 0.448 nan 8.290 nan 0.000 0.543 1221 K N 0.079 120.374 120.400 -0.175 0.000 2.426 1221 K HA 0.552 5.182 4.320 0.516 0.000 0.193 1221 K C 1.862 178.395 176.600 -0.112 0.000 1.028 1221 K CA 0.462 56.680 56.287 -0.115 0.000 1.047 1221 K CB -0.181 32.258 32.500 -0.102 0.000 0.821 1221 K HN 0.392 nan 8.250 nan 0.000 0.513 1222 L N -1.452 119.659 121.223 -0.188 0.000 2.738 1222 L HA 0.426 5.076 4.340 0.516 0.000 0.178 1222 L C 1.069 177.939 176.870 0.001 0.000 1.281 1222 L CA -0.236 54.551 54.840 -0.088 0.000 0.864 1222 L CB -0.099 41.921 42.059 -0.065 0.000 1.224 1222 L HN 0.467 nan 8.230 nan 0.000 0.520 1223 F N -0.363 119.617 119.950 0.051 0.000 2.572 1223 F HA 0.695 5.532 4.527 0.516 0.000 0.342 1223 F C 0.065 175.975 175.800 0.184 0.000 1.064 1223 F CA -1.185 56.871 58.000 0.093 0.000 1.008 1223 F CB 0.811 39.863 39.000 0.087 0.000 1.303 1223 F HN -0.023 nan 8.300 nan 0.000 0.492 1224 S N 0.143 116.085 115.700 0.405 0.000 2.607 1224 S HA 0.472 5.252 4.470 0.516 0.000 0.303 1224 S C -0.626 174.188 174.600 0.357 0.000 1.086 1224 S CA -0.942 57.416 58.200 0.262 0.000 0.995 1224 S CB 1.189 64.445 63.200 0.093 0.000 1.084 1224 S HN 1.196 nan 8.310 nan 0.000 0.507 1225 C N 2.230 121.563 119.300 0.054 0.000 2.611 1225 C HA 0.368 5.138 4.460 0.516 0.000 0.416 1225 C C 1.114 176.135 174.990 0.052 0.000 1.366 1225 C CA -0.042 58.998 59.018 0.037 0.000 1.761 1225 C CB -0.915 26.599 27.740 -0.378 0.000 2.619 1225 C HN 0.980 nan 8.230 nan 0.000 0.606 1226 R N 3.703 124.253 120.500 0.083 0.000 2.690 1226 R HA 0.127 4.777 4.340 0.516 0.000 0.419 1226 R C 1.410 177.690 176.300 -0.034 0.000 1.090 1226 R CA 0.186 56.297 56.100 0.018 0.000 1.064 1226 R CB -0.276 30.043 30.300 0.030 0.000 1.391 1226 R HN 0.993 nan 8.270 nan 0.000 0.586 1227 C N -1.281 117.963 119.300 -0.092 0.000 2.419 1227 C HA 0.116 4.886 4.460 0.516 0.000 0.283 1227 C C 1.585 176.429 174.990 -0.243 0.000 1.373 1227 C CA 0.578 59.441 59.018 -0.259 0.000 1.781 1227 C CB -0.865 26.547 27.740 -0.547 0.000 1.886 1227 C HN 0.717 nan 8.230 nan 0.000 0.520 1228 G N 0.825 109.538 108.800 -0.146 0.000 2.160 1228 G HA2 -0.197 4.073 3.960 0.516 0.000 0.251 1228 G HA3 -0.197 4.073 3.960 0.516 0.000 0.251 1228 G C 0.118 174.976 174.900 -0.071 0.000 1.008 1228 G CA 0.659 45.710 45.100 -0.082 0.000 0.724 1228 G HN 1.305 nan 8.290 nan 0.000 0.514 1229 S N 0.613 116.239 115.700 -0.123 0.000 2.499 1229 S HA 0.636 5.416 4.470 0.516 0.000 0.279 1229 S C 0.087 174.664 174.600 -0.039 0.000 1.219 1229 S CA -0.748 57.424 58.200 -0.046 0.000 1.062 1229 S CB 1.546 64.721 63.200 -0.041 0.000 0.978 1229 S HN 0.123 nan 8.310 nan 0.000 0.489 1230 P HA 0.004 nan 4.420 nan 0.000 0.223 1230 P C 0.633 177.914 177.300 -0.032 0.000 1.144 1230 P CA 1.039 64.127 63.100 -0.021 0.000 0.783 1230 P CB -0.097 31.599 31.700 -0.007 0.000 0.771 1231 K N -0.476 119.907 120.400 -0.027 0.000 2.493 1231 K HA 0.195 4.825 4.320 0.516 0.000 0.207 1231 K C 0.560 177.116 176.600 -0.074 0.000 1.033 1231 K CA -0.181 56.083 56.287 -0.038 0.000 1.161 1231 K CB -1.406 31.087 32.500 -0.012 0.000 0.873 1231 K HN 0.276 nan 8.250 nan 0.000 0.491 1232 C N 1.030 120.271 119.300 -0.099 0.000 2.665 1232 C HA 0.251 5.020 4.460 0.516 0.000 0.416 1232 C C 1.412 176.268 174.990 -0.224 0.000 1.305 1232 C CA 0.230 59.156 59.018 -0.155 0.000 1.903 1232 C CB -0.341 27.306 27.740 -0.155 0.000 2.704 1232 C HN 0.734 nan 8.230 nan 0.000 0.629 1233 R N 1.721 121.993 120.500 -0.379 0.000 2.476 1233 R HA 0.200 4.849 4.340 0.516 0.000 0.276 1233 R C 0.217 175.932 176.300 -0.975 0.000 0.941 1233 R CA 0.028 55.766 56.100 -0.603 0.000 1.088 1233 R CB 0.068 29.984 30.300 -0.640 0.000 1.216 1233 R HN 0.780 nan 8.270 nan 0.000 0.533 1234 H N -0.658 118.164 119.070 -0.413 0.000 2.777 1234 H HA 0.182 5.047 4.556 0.516 0.000 0.244 1234 H C 0.166 175.237 175.328 -0.429 0.000 1.185 1234 H CA -0.268 55.424 56.048 -0.593 0.000 0.945 1234 H CB 0.593 29.521 29.762 -1.389 0.000 1.994 1234 H HN 0.064 nan 8.280 nan 0.000 0.638 1235 S N 0.000 115.574 115.700 -0.210 0.000 2.498 1235 S HA 0.000 4.780 4.470 0.516 0.000 0.327 1235 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 1235 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517