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 3kr8_1_A DATA FIRST_RESID 952 DATA SEQUENCE GTILIDLSPD DKEFQSVEEE MQSTVREHRD GGHAGGIFNR YNILKIQKVC DATA SEQUENCE NKKLWERYTH RRKEVSEENH NHANERMLFH GSPFVNAIIH KGFDERHAYI DATA SEQUENCE GGMFGAGIYF AENSSKSNQY VYGIGGGTGC PVHKDRSCYI CHRQLLFCRV DATA SEQUENCE TLGKSFLQFS XXXXAHSPPG HHSVTGRPSV NGLALAEYVI YRGEQAYPEY DATA SEQUENCE LITYQIMRPE 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 952 G HA2 0.000 nan 3.960 nan 0.000 0.244 952 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 952 G C 0.000 174.951 174.900 0.086 0.000 0.946 952 G CA 0.000 45.149 45.100 0.081 0.000 0.502 953 T N 1.563 116.188 114.554 0.118 0.000 2.845 953 T HA 0.669 5.017 4.350 -0.002 0.000 0.288 953 T C -0.262 174.469 174.700 0.051 0.000 0.980 953 T CA 0.250 62.379 62.100 0.048 0.000 1.071 953 T CB 1.752 70.558 68.868 -0.103 0.000 0.941 953 T HN 0.127 nan 8.240 nan 0.000 0.487 954 I N 3.149 123.727 120.570 0.013 0.000 2.545 954 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 954 I C -0.758 175.350 176.117 -0.014 0.000 1.040 954 I CA -0.834 60.474 61.300 0.015 0.000 1.068 954 I CB 1.830 39.840 38.000 0.016 0.000 1.251 954 I HN 0.331 nan 8.210 nan 0.000 0.424 955 L N 6.657 127.878 121.223 -0.004 0.000 2.280 955 L HA 0.509 4.848 4.340 -0.002 0.000 0.287 955 L C -0.775 176.104 176.870 0.014 0.000 1.023 955 L CA -0.694 54.142 54.840 -0.007 0.000 0.819 955 L CB 1.189 43.248 42.059 0.000 0.000 1.212 955 L HN 0.341 nan 8.230 nan 0.000 0.420 956 I N 2.512 123.091 120.570 0.015 0.000 2.330 956 I HA 0.234 4.403 4.170 -0.002 0.000 0.289 956 I C -0.103 176.050 176.117 0.059 0.000 1.001 956 I CA -0.600 60.718 61.300 0.030 0.000 1.193 956 I CB 1.336 39.346 38.000 0.018 0.000 1.345 956 I HN 0.469 nan 8.210 nan 0.000 0.461 957 D N 6.353 126.793 120.400 0.067 0.000 2.414 957 D HA 0.280 4.918 4.640 -0.002 0.000 0.242 957 D C 0.058 176.428 176.300 0.117 0.000 1.129 957 D CA 0.242 54.300 54.000 0.097 0.000 0.885 957 D CB 0.990 41.838 40.800 0.080 0.000 1.198 957 D HN 0.285 nan 8.370 nan 0.000 0.437 958 L N 1.265 122.601 121.223 0.187 0.000 2.317 958 L HA 0.275 4.614 4.340 -0.002 0.000 0.281 958 L C 0.685 177.650 176.870 0.160 0.000 1.024 958 L CA -0.844 54.125 54.840 0.214 0.000 0.810 958 L CB 1.682 43.945 42.059 0.339 0.000 1.240 958 L HN 0.290 nan 8.230 nan 0.000 0.427 959 S N 3.231 118.951 115.700 0.032 0.000 2.564 959 S HA 0.195 4.663 4.470 -0.002 0.000 0.278 959 S C -1.551 172.814 174.600 -0.391 0.000 1.333 959 S CA -1.029 57.095 58.200 -0.126 0.000 1.048 959 S CB 1.000 64.152 63.200 -0.081 0.000 0.900 959 S HN 0.400 nan 8.310 nan 0.000 0.505 960 P HA -0.089 nan 4.420 nan 0.000 0.220 960 P C 0.410 177.428 177.300 -0.469 0.000 1.144 960 P CA 1.077 63.462 63.100 -1.191 0.000 0.800 960 P CB 0.040 31.279 31.700 -0.769 0.000 0.772 961 D N -1.476 118.772 120.400 -0.253 0.000 2.347 961 D HA -0.046 4.593 4.640 -0.002 0.000 0.215 961 D C 0.476 176.750 176.300 -0.043 0.000 0.976 961 D CA 0.767 54.701 54.000 -0.110 0.000 0.884 961 D CB -0.340 40.412 40.800 -0.079 0.000 0.915 961 D HN 0.196 nan 8.370 nan 0.000 0.526 962 D N 1.065 121.453 120.400 -0.021 0.000 2.264 962 D HA -0.006 4.632 4.640 -0.002 0.000 0.250 962 D C 1.404 177.764 176.300 0.099 0.000 1.113 962 D CA -0.258 53.773 54.000 0.051 0.000 0.871 962 D CB 1.226 42.077 40.800 0.086 0.000 1.167 962 D HN 0.021 nan 8.370 nan 0.000 0.447 963 K N 3.063 123.508 120.400 0.075 0.000 2.209 963 K HA -0.180 4.139 4.320 -0.002 0.000 0.204 963 K C 1.391 178.044 176.600 0.088 0.000 1.048 963 K CA 1.038 57.370 56.287 0.075 0.000 0.940 963 K CB 0.085 32.616 32.500 0.052 0.000 0.729 963 K HN 0.470 nan 8.250 nan 0.000 0.451 964 E N 0.350 120.610 120.200 0.100 0.000 2.150 964 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 964 E C 1.736 178.376 176.600 0.066 0.000 0.985 964 E CA 0.669 57.123 56.400 0.090 0.000 0.814 964 E CB -0.141 29.638 29.700 0.132 0.000 0.752 964 E HN 0.440 nan 8.360 nan 0.000 0.466 965 F N 1.658 121.596 119.950 -0.020 0.000 2.146 965 F HA -0.142 4.383 4.527 -0.003 0.000 0.298 965 F C 2.183 177.945 175.800 -0.063 0.000 1.096 965 F CA 1.639 59.614 58.000 -0.043 0.000 1.275 965 F CB -0.103 38.891 39.000 -0.010 0.000 1.008 965 F HN 0.006 nan 8.300 nan 0.000 0.480 966 Q N -0.198 119.771 119.800 0.282 0.000 2.079 966 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 966 Q C 2.504 178.521 176.000 0.028 0.000 0.974 966 Q CA 2.094 58.010 55.803 0.187 0.000 0.840 966 Q CB -0.352 28.475 28.738 0.148 0.000 0.898 966 Q HN 0.546 nan 8.270 nan 0.000 0.430 967 S N -0.178 115.522 115.700 -0.001 0.000 2.383 967 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 967 S C 2.097 176.625 174.600 -0.121 0.000 1.026 967 S CA 1.081 59.261 58.200 -0.032 0.000 0.981 967 S CB -0.598 62.604 63.200 0.003 0.000 0.818 967 S HN 0.137 nan 8.310 nan 0.000 0.472 968 V N 2.696 122.467 119.914 -0.238 0.000 2.261 968 V HA -0.208 3.910 4.120 -0.002 0.000 0.246 968 V C 2.861 178.709 176.094 -0.411 0.000 1.047 968 V CA 2.321 64.363 62.300 -0.430 0.000 1.015 968 V CB -1.048 30.398 31.823 -0.627 0.000 0.642 968 V HN 0.695 nan 8.190 nan 0.000 0.446 969 E N 0.352 120.322 120.200 -0.383 0.000 2.058 969 E HA -0.331 4.018 4.350 -0.002 0.000 0.194 969 E C 2.145 178.659 176.600 -0.144 0.000 0.997 969 E CA 1.846 58.075 56.400 -0.284 0.000 0.801 969 E CB -0.195 29.380 29.700 -0.208 0.000 0.746 969 E HN 0.599 nan 8.360 nan 0.000 0.450 970 E N 0.765 120.911 120.200 -0.089 0.000 2.118 970 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 970 E C 1.838 178.419 176.600 -0.032 0.000 0.992 970 E CA 1.746 58.126 56.400 -0.033 0.000 0.804 970 E CB -0.182 29.514 29.700 -0.006 0.000 0.741 970 E HN 0.340 nan 8.360 nan 0.000 0.458 971 E N -0.664 119.493 120.200 -0.073 0.000 2.107 971 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 971 E C 1.937 178.551 176.600 0.023 0.000 0.982 971 E CA 1.288 57.679 56.400 -0.015 0.000 0.809 971 E CB -0.292 29.354 29.700 -0.091 0.000 0.756 971 E HN 0.334 nan 8.360 nan 0.000 0.459 972 M N 0.114 119.653 119.600 -0.102 0.000 2.065 972 M HA -0.192 4.287 4.480 -0.002 0.000 0.259 972 M C 1.903 178.183 176.300 -0.033 0.000 1.069 972 M CA 1.718 56.880 55.300 -0.230 0.000 1.110 972 M CB -0.113 32.270 32.600 -0.363 0.000 1.328 972 M HN 0.027 nan 8.290 nan 0.000 0.405 973 Q N -0.405 119.411 119.800 0.027 0.000 2.079 973 Q HA -0.077 4.261 4.340 -0.002 0.000 0.200 973 Q C 2.253 178.274 176.000 0.034 0.000 0.974 973 Q CA 1.959 57.809 55.803 0.079 0.000 0.840 973 Q CB -0.763 28.005 28.738 0.049 0.000 0.898 973 Q HN 0.783 nan 8.270 nan 0.000 0.430 974 S N 0.086 115.802 115.700 0.027 0.000 2.522 974 S HA -0.042 4.426 4.470 -0.002 0.000 0.227 974 S C 1.670 176.293 174.600 0.037 0.000 0.986 974 S CA 1.075 59.291 58.200 0.028 0.000 0.929 974 S CB -0.330 62.891 63.200 0.034 0.000 0.769 974 S HN 0.398 nan 8.310 nan 0.000 0.529 975 T N -0.481 114.101 114.554 0.046 0.000 3.186 975 T HA 0.413 4.762 4.350 -0.002 0.000 0.257 975 T C 0.201 174.925 174.700 0.040 0.000 1.029 975 T CA -0.458 61.679 62.100 0.062 0.000 0.916 975 T CB -0.285 68.662 68.868 0.131 0.000 1.041 975 T HN 0.111 nan 8.240 nan 0.000 0.562 976 V N 3.368 123.295 119.914 0.021 0.000 2.614 976 V HA 0.463 4.582 4.120 -0.002 0.000 0.291 976 V C 0.580 176.641 176.094 -0.056 0.000 1.049 976 V CA -0.514 61.786 62.300 -0.000 0.000 1.038 976 V CB 0.248 32.028 31.823 -0.072 0.000 0.980 976 V HN 0.734 nan 8.190 nan 0.000 0.481 977 R N 3.148 123.591 120.500 -0.096 0.000 2.885 977 R HA 0.695 5.034 4.340 -0.002 0.000 0.260 977 R C -0.930 175.202 176.300 -0.279 0.000 1.107 977 R CA -1.064 54.926 56.100 -0.184 0.000 0.978 977 R CB 1.785 31.964 30.300 -0.202 0.000 1.227 977 R HN 0.537 nan 8.270 nan 0.000 0.473 978 E N 0.852 120.892 120.200 -0.268 0.000 2.313 978 E HA 0.217 4.566 4.350 -0.002 0.000 0.272 978 E C -0.606 175.770 176.600 -0.373 0.000 1.038 978 E CA -0.541 55.716 56.400 -0.239 0.000 0.863 978 E CB 0.840 30.452 29.700 -0.147 0.000 1.060 978 E HN 0.340 nan 8.360 nan 0.000 0.402 979 H N 1.107 120.124 119.070 -0.089 0.000 2.573 979 H HA 0.258 4.813 4.556 -0.002 0.000 0.351 979 H C 0.625 175.938 175.328 -0.025 0.000 1.163 979 H CA -0.532 55.490 56.048 -0.043 0.000 1.205 979 H CB 1.546 31.285 29.762 -0.038 0.000 1.605 979 H HN 0.434 nan 8.280 nan 0.000 0.525 980 R N 0.338 120.893 120.500 0.092 0.000 2.235 980 R HA -0.088 4.251 4.340 -0.002 0.000 0.213 980 R C 0.558 176.887 176.300 0.049 0.000 1.059 980 R CA 1.186 57.314 56.100 0.048 0.000 0.997 980 R CB 0.063 30.390 30.300 0.045 0.000 0.884 980 R HN 0.561 nan 8.270 nan 0.000 0.462 981 D N -0.442 120.004 120.400 0.077 0.000 2.328 981 D HA 0.021 4.659 4.640 -0.002 0.000 0.226 981 D C 1.097 177.438 176.300 0.068 0.000 1.066 981 D CA 0.570 54.604 54.000 0.057 0.000 0.861 981 D CB -0.029 40.815 40.800 0.073 0.000 0.912 981 D HN 0.188 nan 8.370 nan 0.000 0.521 982 G N -0.168 108.667 108.800 0.058 0.000 2.180 982 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.263 982 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.263 982 G C 1.125 176.056 174.900 0.053 0.000 0.989 982 G CA 0.500 45.626 45.100 0.043 0.000 0.692 982 G HN 1.458 nan 8.290 nan 0.000 0.526 983 G N -1.839 107.002 108.800 0.068 0.000 2.148 983 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.203 983 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.203 983 G C 0.720 175.655 174.900 0.059 0.000 0.993 983 G CA 1.301 46.430 45.100 0.048 0.000 0.661 983 G HN 1.175 nan 8.290 nan 0.000 0.518 984 H N 0.375 119.436 119.070 -0.015 0.000 2.321 984 H HA 0.012 4.567 4.556 -0.002 0.000 0.300 984 H C 2.667 177.967 175.328 -0.047 0.000 1.087 984 H CA 2.478 58.510 56.048 -0.027 0.000 1.319 984 H CB -0.039 29.707 29.762 -0.027 0.000 1.379 984 H HN 0.636 nan 8.280 nan 0.000 0.501 985 A N -0.296 122.520 122.820 -0.007 0.000 1.898 985 A HA 0.043 4.361 4.320 -0.002 0.000 0.214 985 A C 2.522 180.034 177.584 -0.121 0.000 1.183 985 A CA 1.317 53.288 52.037 -0.110 0.000 0.622 985 A CB -0.604 18.307 19.000 -0.148 0.000 0.824 985 A HN 0.540 nan 8.150 nan 0.000 0.444 986 G N -2.132 106.629 108.800 -0.065 0.000 3.062 986 G HA2 0.483 4.442 3.960 -0.002 0.000 0.228 986 G HA3 0.483 4.442 3.960 -0.002 0.000 0.228 986 G C 0.746 175.742 174.900 0.160 0.000 1.094 986 G CA 0.582 45.698 45.100 0.027 0.000 0.782 986 G HN 1.649 nan 8.290 nan 0.000 0.541 987 G N -0.210 108.648 108.800 0.096 0.000 2.663 987 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.686 987 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.686 987 G C -0.603 174.441 174.900 0.240 0.000 1.288 987 G CA -0.608 44.572 45.100 0.132 0.000 0.836 987 G HN 0.525 nan 8.290 nan 0.000 0.584 988 I N 1.220 121.931 120.570 0.235 0.000 2.321 988 I HA 0.723 4.892 4.170 -0.002 0.000 0.291 988 I C 0.301 176.651 176.117 0.388 0.000 0.998 988 I CA -0.440 60.975 61.300 0.193 0.000 1.227 988 I CB 0.589 38.691 38.000 0.169 0.000 1.368 988 I HN 0.732 nan 8.210 nan 0.000 0.466 989 F N 3.985 123.983 119.950 0.081 0.000 2.769 989 F HA 0.445 4.971 4.527 -0.001 0.000 0.313 989 F C -0.601 175.168 175.800 -0.052 0.000 1.146 989 F CA -1.001 57.022 58.000 0.039 0.000 0.934 989 F CB 0.770 39.793 39.000 0.039 0.000 1.283 989 F HN 0.144 nan 8.300 nan 0.000 0.443 990 N N 0.321 119.042 118.700 0.034 0.000 2.273 990 N HA 0.151 4.889 4.740 -0.002 0.000 0.192 990 N C -0.483 175.006 175.510 -0.034 0.000 1.132 990 N CA 0.125 53.127 53.050 -0.081 0.000 0.887 990 N CB 0.735 39.190 38.487 -0.053 0.000 1.048 990 N HN 0.778 nan 8.380 nan 0.000 0.490 991 R N -0.991 119.534 120.500 0.041 0.000 2.747 991 R HA 0.351 4.689 4.340 -0.002 0.000 0.272 991 R C -1.669 174.496 176.300 -0.224 0.000 1.032 991 R CA -0.603 55.419 56.100 -0.131 0.000 0.896 991 R CB 0.680 30.956 30.300 -0.040 0.000 1.253 991 R HN -0.223 nan 8.270 nan 0.000 0.461 992 Y N -0.289 120.031 120.300 0.034 0.000 2.487 992 Y HA 0.375 4.924 4.550 -0.003 0.000 0.337 992 Y C -0.007 175.901 175.900 0.013 0.000 1.076 992 Y CA -1.121 56.967 58.100 -0.020 0.000 1.115 992 Y CB 1.499 39.877 38.460 -0.136 0.000 1.235 992 Y HN 0.613 nan 8.280 nan 0.000 0.468 993 N N 2.138 120.967 118.700 0.215 0.000 2.462 993 N HA 0.217 4.955 4.740 -0.002 0.000 0.242 993 N C -1.350 174.239 175.510 0.131 0.000 1.010 993 N CA -0.214 52.919 53.050 0.137 0.000 0.939 993 N CB 0.177 38.718 38.487 0.090 0.000 1.127 993 N HN 0.445 nan 8.380 nan 0.000 0.509 994 I N 4.943 125.580 120.570 0.112 0.000 2.396 994 I HA 0.057 4.226 4.170 -0.002 0.000 0.289 994 I C 1.272 177.451 176.117 0.103 0.000 1.056 994 I CA 0.040 61.388 61.300 0.080 0.000 1.365 994 I CB 0.835 38.857 38.000 0.037 0.000 1.407 994 I HN 0.604 nan 8.210 nan 0.000 0.509 995 L N 5.270 126.524 121.223 0.051 0.000 2.425 995 L HA 0.236 4.574 4.340 -0.002 0.000 0.215 995 L C 0.805 177.737 176.870 0.104 0.000 1.065 995 L CA 0.431 55.285 54.840 0.024 0.000 0.842 995 L CB 0.209 42.181 42.059 -0.144 0.000 1.033 995 L HN 0.552 nan 8.230 nan 0.000 0.474 996 K N 0.471 120.942 120.400 0.118 0.000 2.589 996 K HA 0.454 4.773 4.320 -0.002 0.000 0.265 996 K C -1.903 174.758 176.600 0.101 0.000 0.935 996 K CA -0.450 55.938 56.287 0.168 0.000 0.850 996 K CB 2.181 34.745 32.500 0.105 0.000 1.372 996 K HN -0.123 nan 8.250 nan 0.000 0.420 997 I N 3.502 124.163 120.570 0.151 0.000 2.447 997 I HA 0.279 4.447 4.170 -0.002 0.000 0.287 997 I C -0.779 175.432 176.117 0.157 0.000 1.023 997 I CA -0.733 60.590 61.300 0.038 0.000 1.083 997 I CB 2.189 40.034 38.000 -0.259 0.000 1.245 997 I HN 0.479 nan 8.210 nan 0.000 0.434 998 Q N 5.307 125.196 119.800 0.148 0.000 2.342 998 Q HA 0.468 4.807 4.340 -0.002 0.000 0.267 998 Q C -0.951 175.128 176.000 0.131 0.000 1.038 998 Q CA -1.049 54.833 55.803 0.131 0.000 0.832 998 Q CB 2.854 31.636 28.738 0.072 0.000 1.323 998 Q HN 0.379 nan 8.270 nan 0.000 0.448 999 K N 1.494 121.935 120.400 0.068 0.000 2.297 999 K HA 0.247 4.565 4.320 -0.002 0.000 0.286 999 K C -0.760 175.781 176.600 -0.097 0.000 1.053 999 K CA -0.267 55.968 56.287 -0.088 0.000 0.940 999 K CB 1.025 33.473 32.500 -0.087 0.000 1.019 999 K HN 0.341 nan 8.250 nan 0.000 0.475 1000 V N 4.017 123.837 119.914 -0.157 0.000 2.406 1000 V HA 0.117 4.236 4.120 -0.002 0.000 0.272 1000 V C -0.093 175.978 176.094 -0.038 0.000 1.043 1000 V CA -0.604 61.618 62.300 -0.129 0.000 0.915 1000 V CB 0.801 32.486 31.823 -0.231 0.000 0.988 1000 V HN 0.831 nan 8.190 nan 0.000 0.466 1001 C N 5.237 124.527 119.300 -0.016 0.000 2.346 1001 C HA 0.610 5.068 4.460 -0.002 0.000 0.326 1001 C C -0.016 175.012 174.990 0.062 0.000 1.224 1001 C CA -0.855 58.176 59.018 0.022 0.000 1.408 1001 C CB 0.412 28.131 27.740 -0.035 0.000 2.089 1001 C HN 0.893 nan 8.230 nan 0.000 0.456 1002 N N 2.348 121.139 118.700 0.151 0.000 2.655 1002 N HA 0.122 4.860 4.740 -0.002 0.000 0.277 1002 N C 0.318 175.948 175.510 0.200 0.000 1.177 1002 N CA -0.284 52.860 53.050 0.158 0.000 0.882 1002 N CB 1.120 39.703 38.487 0.160 0.000 1.481 1002 N HN 0.754 nan 8.380 nan 0.000 0.547 1003 K N 2.652 123.130 120.400 0.130 0.000 2.032 1003 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 1003 K C 1.555 178.262 176.600 0.179 0.000 1.048 1003 K CA 1.234 57.608 56.287 0.144 0.000 0.927 1003 K CB 0.193 32.746 32.500 0.088 0.000 0.712 1003 K HN 0.478 nan 8.250 nan 0.000 0.441 1004 K N 0.676 121.160 120.400 0.140 0.000 2.032 1004 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 1004 K C 2.131 178.824 176.600 0.155 0.000 1.048 1004 K CA 1.488 57.846 56.287 0.118 0.000 0.927 1004 K CB -0.076 32.480 32.500 0.093 0.000 0.712 1004 K HN 0.170 nan 8.250 nan 0.000 0.441 1005 L N -0.218 121.142 121.223 0.229 0.000 2.179 1005 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 1005 L C 2.406 179.518 176.870 0.403 0.000 1.096 1005 L CA 0.561 55.584 54.840 0.304 0.000 0.779 1005 L CB -0.455 41.802 42.059 0.330 0.000 0.922 1005 L HN 0.507 nan 8.230 nan 0.000 0.443 1006 W N 1.690 123.059 121.300 0.115 0.000 2.381 1006 W HA -0.190 4.469 4.660 -0.002 0.000 0.301 1006 W C 1.899 178.415 176.519 -0.006 0.000 1.205 1006 W CA 1.502 58.741 57.345 -0.177 0.000 1.285 1006 W CB 0.137 29.379 29.460 -0.364 0.000 1.133 1006 W HN 0.210 nan 8.180 nan 0.000 0.521 1007 E N -0.037 120.163 120.200 -0.000 0.000 2.152 1007 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 1007 E C 2.222 178.771 176.600 -0.084 0.000 0.983 1007 E CA 0.897 57.244 56.400 -0.089 0.000 0.818 1007 E CB -0.229 29.484 29.700 0.022 0.000 0.758 1007 E HN 0.167 nan 8.360 nan 0.000 0.467 1008 R N 0.032 120.531 120.500 -0.002 0.000 2.083 1008 R HA -0.225 4.114 4.340 -0.002 0.000 0.237 1008 R C 2.231 178.535 176.300 0.006 0.000 1.137 1008 R CA 1.617 57.732 56.100 0.024 0.000 0.951 1008 R CB -0.397 29.957 30.300 0.089 0.000 0.851 1008 R HN 0.258 nan 8.270 nan 0.000 0.434 1009 Y N 1.194 121.411 120.300 -0.138 0.000 2.097 1009 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 1009 Y C 2.525 178.196 175.900 -0.382 0.000 1.152 1009 Y CA 2.516 60.472 58.100 -0.239 0.000 1.136 1009 Y CB -0.443 37.842 38.460 -0.291 0.000 0.975 1009 Y HN 0.308 nan 8.280 nan 0.000 0.498 1010 T N -2.323 111.814 114.554 -0.696 0.000 2.951 1010 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 1010 T C 1.949 176.395 174.700 -0.423 0.000 1.073 1010 T CA 1.501 63.174 62.100 -0.711 0.000 1.134 1010 T CB -0.905 67.576 68.868 -0.645 0.000 0.884 1010 T HN 0.650 nan 8.240 nan 0.000 0.479 1011 H N 1.529 120.390 119.070 -0.348 0.000 2.321 1011 H HA -0.045 4.510 4.556 -0.002 0.000 0.300 1011 H C 2.582 177.758 175.328 -0.253 0.000 1.087 1011 H CA 1.977 57.884 56.048 -0.235 0.000 1.319 1011 H CB -0.085 29.584 29.762 -0.154 0.000 1.379 1011 H HN 0.282 nan 8.280 nan 0.000 0.501 1012 R N 1.252 121.599 120.500 -0.255 0.000 2.092 1012 R HA -0.063 4.275 4.340 -0.002 0.000 0.231 1012 R C 2.699 178.749 176.300 -0.417 0.000 1.119 1012 R CA 1.508 57.433 56.100 -0.293 0.000 0.970 1012 R CB -0.625 29.574 30.300 -0.167 0.000 0.864 1012 R HN 0.317 nan 8.270 nan 0.000 0.440 1013 R N 0.359 120.514 120.500 -0.575 0.000 2.091 1013 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 1013 R C 2.064 178.113 176.300 -0.419 0.000 1.136 1013 R CA 2.072 57.821 56.100 -0.585 0.000 0.959 1013 R CB -0.226 29.612 30.300 -0.769 0.000 0.856 1013 R HN 0.180 nan 8.270 nan 0.000 0.437 1014 K N 0.311 120.480 120.400 -0.385 0.000 2.057 1014 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 1014 K C 1.849 178.273 176.600 -0.293 0.000 1.049 1014 K CA 1.834 57.941 56.287 -0.301 0.000 0.931 1014 K CB 0.038 32.374 32.500 -0.273 0.000 0.714 1014 K HN 0.300 nan 8.250 nan 0.000 0.440 1015 E N -0.075 119.918 120.200 -0.345 0.000 2.058 1015 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 1015 E C 1.973 178.422 176.600 -0.253 0.000 0.997 1015 E CA 1.549 57.782 56.400 -0.278 0.000 0.801 1015 E CB 0.012 29.548 29.700 -0.273 0.000 0.746 1015 E HN 0.077 nan 8.360 nan 0.000 0.450 1016 V N 0.786 120.499 119.914 -0.334 0.000 2.255 1016 V HA -0.295 3.823 4.120 -0.002 0.000 0.247 1016 V C 2.432 178.276 176.094 -0.417 0.000 1.051 1016 V CA 2.009 64.013 62.300 -0.494 0.000 1.018 1016 V CB -0.638 30.829 31.823 -0.593 0.000 0.641 1016 V HN 0.278 nan 8.190 nan 0.000 0.445 1017 S N -0.559 114.942 115.700 -0.330 0.000 2.359 1017 S HA -0.278 4.191 4.470 -0.002 0.000 0.224 1017 S C 1.972 176.463 174.600 -0.182 0.000 1.035 1017 S CA 2.126 60.178 58.200 -0.248 0.000 1.018 1017 S CB -0.337 62.739 63.200 -0.206 0.000 0.876 1017 S HN 0.717 nan 8.310 nan 0.000 0.448 1018 E N 0.217 120.320 120.200 -0.162 0.000 2.204 1018 E HA -0.114 4.234 4.350 -0.002 0.000 0.195 1018 E C 1.843 178.389 176.600 -0.090 0.000 0.990 1018 E CA 1.052 57.385 56.400 -0.110 0.000 0.821 1018 E CB -0.062 29.576 29.700 -0.103 0.000 0.750 1018 E HN 0.651 nan 8.360 nan 0.000 0.477 1019 E N 0.129 120.267 120.200 -0.104 0.000 2.482 1019 E HA -0.048 4.301 4.350 -0.002 0.000 0.196 1019 E C 0.290 176.856 176.600 -0.057 0.000 1.047 1019 E CA 0.139 56.518 56.400 -0.035 0.000 0.869 1019 E CB 0.203 29.950 29.700 0.078 0.000 0.836 1019 E HN -0.015 nan 8.360 nan 0.000 0.520 1020 N N 0.042 118.632 118.700 -0.182 0.000 2.646 1020 N HA -0.034 4.705 4.740 -0.002 0.000 0.296 1020 N C -1.243 173.827 175.510 -0.735 0.000 1.886 1020 N CA -0.222 52.577 53.050 -0.419 0.000 0.855 1020 N CB -0.153 38.128 38.487 -0.344 0.000 1.336 1020 N HN 0.151 nan 8.380 nan 0.000 0.496 1021 H N 0.133 119.215 119.070 0.021 0.000 2.604 1021 H HA -0.203 4.351 4.556 -0.002 0.000 0.321 1021 H C -0.743 174.599 175.328 0.023 0.000 1.132 1021 H CA 0.900 56.956 56.048 0.014 0.000 1.129 1021 H CB -2.294 27.474 29.762 0.010 0.000 1.526 1021 H HN 0.412 nan 8.280 nan 0.000 0.415 1022 N N -0.552 118.155 118.700 0.011 0.000 2.735 1022 N HA -0.234 4.505 4.740 -0.002 0.000 0.248 1022 N C -0.470 175.079 175.510 0.064 0.000 1.083 1022 N CA 1.687 54.742 53.050 0.009 0.000 0.703 1022 N CB -1.419 37.083 38.487 0.024 0.000 1.005 1022 N HN 0.895 nan 8.380 nan 0.000 0.550 1023 H N -0.978 118.015 119.070 -0.129 0.000 2.991 1023 H HA 0.646 5.201 4.556 -0.002 0.000 0.304 1023 H C 0.714 175.940 175.328 -0.171 0.000 1.040 1023 H CA 0.092 56.077 56.048 -0.105 0.000 1.410 1023 H CB 0.665 30.409 29.762 -0.030 0.000 1.529 1023 H HN 0.100 nan 8.280 nan 0.000 0.509 1024 A N 3.874 126.506 122.820 -0.313 0.000 2.015 1024 A HA -0.090 4.228 4.320 -0.002 0.000 0.219 1024 A C 1.096 178.360 177.584 -0.533 0.000 1.163 1024 A CA 0.965 52.766 52.037 -0.393 0.000 0.646 1024 A CB -0.445 18.389 19.000 -0.277 0.000 0.806 1024 A HN 0.884 nan 8.150 nan 0.000 0.448 1025 N N -0.367 117.837 118.700 -0.827 0.000 2.681 1025 N HA -0.174 4.564 4.740 -0.002 0.000 0.259 1025 N C -0.339 174.983 175.510 -0.315 0.000 1.066 1025 N CA 1.099 53.757 53.050 -0.654 0.000 0.717 1025 N CB -1.509 36.615 38.487 -0.604 0.000 0.885 1025 N HN 0.789 nan 8.380 nan 0.000 0.547 1026 E N 1.086 121.158 120.200 -0.214 0.000 2.227 1026 E HA 0.313 4.662 4.350 -0.002 0.000 0.282 1026 E C -0.254 176.252 176.600 -0.157 0.000 1.015 1026 E CA -0.588 55.718 56.400 -0.156 0.000 0.823 1026 E CB 0.521 30.176 29.700 -0.075 0.000 1.081 1026 E HN 0.175 nan 8.360 nan 0.000 0.396 1027 R N 3.433 123.798 120.500 -0.225 0.000 2.873 1027 R HA 0.474 4.813 4.340 -0.002 0.000 0.264 1027 R C -0.435 175.690 176.300 -0.292 0.000 1.026 1027 R CA -1.020 54.930 56.100 -0.249 0.000 1.002 1027 R CB 1.195 31.282 30.300 -0.355 0.000 1.174 1027 R HN 0.634 nan 8.270 nan 0.000 0.488 1028 M N 2.764 122.185 119.600 -0.298 0.000 2.101 1028 M HA 0.484 4.963 4.480 -0.002 0.000 0.340 1028 M C -0.613 175.423 176.300 -0.440 0.000 1.057 1028 M CA -0.268 54.705 55.300 -0.545 0.000 0.984 1028 M CB 0.631 32.805 32.600 -0.710 0.000 1.560 1028 M HN 0.365 nan 8.290 nan 0.000 0.435 1029 L N 2.281 123.237 121.223 -0.445 0.000 2.393 1029 L HA 0.634 4.972 4.340 -0.002 0.000 0.260 1029 L C -0.968 175.942 176.870 0.066 0.000 1.002 1029 L CA -0.749 54.043 54.840 -0.080 0.000 0.818 1029 L CB 2.475 44.540 42.059 0.009 0.000 1.369 1029 L HN 0.391 nan 8.230 nan 0.000 0.412 1030 F N -0.154 120.092 119.950 0.493 0.000 2.375 1030 F HA 0.411 4.936 4.527 -0.003 0.000 0.333 1030 F C 0.136 176.213 175.800 0.460 0.000 1.104 1030 F CA -0.130 58.145 58.000 0.458 0.000 1.149 1030 F CB 0.855 40.031 39.000 0.293 0.000 1.190 1030 F HN 0.359 nan 8.300 nan 0.000 0.533 1031 H N 0.210 119.546 119.070 0.444 0.000 2.759 1031 H HA 0.634 5.189 4.556 -0.002 0.000 0.354 1031 H C -0.588 174.835 175.328 0.158 0.000 1.074 1031 H CA -0.745 55.410 56.048 0.178 0.000 1.226 1031 H CB 1.625 31.439 29.762 0.086 0.000 1.648 1031 H HN 0.729 nan 8.280 nan 0.000 0.529 1032 G N 2.295 110.851 108.800 -0.407 0.000 2.530 1032 G HA2 0.501 4.460 3.960 -0.002 0.000 0.316 1032 G HA3 0.501 4.460 3.960 -0.002 0.000 0.316 1032 G C -1.340 173.304 174.900 -0.427 0.000 1.298 1032 G CA -0.505 44.442 45.100 -0.256 0.000 0.948 1032 G HN 0.604 nan 8.290 nan 0.000 0.486 1033 S N 1.824 117.383 115.700 -0.236 0.000 2.537 1033 S HA 0.639 5.108 4.470 -0.002 0.000 0.271 1033 S C -2.237 172.219 174.600 -0.240 0.000 1.148 1033 S CA -0.939 57.140 58.200 -0.203 0.000 0.868 1033 S CB 2.247 65.456 63.200 0.016 0.000 1.115 1033 S HN 0.214 nan 8.310 nan 0.000 0.461 1034 P HA 0.112 nan 4.420 nan 0.000 0.228 1034 P C 0.226 177.268 177.300 -0.430 0.000 1.151 1034 P CA 0.804 63.610 63.100 -0.489 0.000 0.770 1034 P CB -0.153 31.123 31.700 -0.706 0.000 0.786 1035 F N -1.893 118.091 119.950 0.056 0.000 2.668 1035 F HA 0.137 4.662 4.527 -0.003 0.000 0.297 1035 F C 1.957 177.740 175.800 -0.028 0.000 1.124 1035 F CA -0.680 57.358 58.000 0.063 0.000 1.353 1035 F CB -1.244 37.873 39.000 0.195 0.000 0.992 1035 F HN -0.301 nan 8.300 nan 0.000 0.524 1036 V N 0.590 120.543 119.914 0.064 0.000 2.278 1036 V HA -0.379 3.739 4.120 -0.002 0.000 0.251 1036 V C 2.616 178.697 176.094 -0.021 0.000 1.062 1036 V CA 2.367 64.664 62.300 -0.005 0.000 1.038 1036 V CB -0.420 31.397 31.823 -0.010 0.000 0.646 1036 V HN 0.559 nan 8.190 nan 0.000 0.447 1037 N N -0.080 118.651 118.700 0.052 0.000 2.058 1037 N HA -0.180 4.559 4.740 -0.002 0.000 0.191 1037 N C 1.892 177.480 175.510 0.129 0.000 1.037 1037 N CA 1.707 54.818 53.050 0.102 0.000 0.848 1037 N CB -0.095 38.474 38.487 0.137 0.000 1.021 1037 N HN 0.469 nan 8.380 nan 0.000 0.422 1038 A N 1.077 123.974 122.820 0.128 0.000 1.978 1038 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 1038 A C 2.217 179.783 177.584 -0.031 0.000 1.170 1038 A CA 0.878 52.984 52.037 0.114 0.000 0.636 1038 A CB -0.513 18.590 19.000 0.173 0.000 0.810 1038 A HN 0.353 nan 8.150 nan 0.000 0.448 1039 I N 0.151 120.581 120.570 -0.233 0.000 2.252 1039 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 1039 I C 2.377 178.234 176.117 -0.434 0.000 1.102 1039 I CA 1.554 62.517 61.300 -0.563 0.000 1.385 1039 I CB -0.303 37.152 38.000 -0.909 0.000 1.064 1039 I HN 0.570 nan 8.210 nan 0.000 0.414 1040 I N -2.179 118.189 120.570 -0.338 0.000 2.676 1040 I HA -0.180 3.988 4.170 -0.002 0.000 0.259 1040 I C 2.319 178.187 176.117 -0.414 0.000 1.194 1040 I CA 1.624 62.687 61.300 -0.395 0.000 1.473 1040 I CB -0.558 37.209 38.000 -0.389 0.000 1.096 1040 I HN 0.217 nan 8.210 nan 0.000 0.443 1041 H N 1.670 120.680 119.070 -0.098 0.000 2.451 1041 H HA 0.222 4.777 4.556 -0.003 0.000 0.294 1041 H C 1.319 176.630 175.328 -0.029 0.000 1.028 1041 H CA 0.932 56.952 56.048 -0.046 0.000 1.349 1041 H CB 0.399 30.147 29.762 -0.023 0.000 1.444 1041 H HN 0.420 nan 8.280 nan 0.000 0.538 1042 K N -0.105 120.334 120.400 0.066 0.000 2.402 1042 K HA 0.266 4.585 4.320 -0.002 0.000 0.203 1042 K C 0.353 176.979 176.600 0.044 0.000 1.077 1042 K CA 0.393 56.720 56.287 0.066 0.000 1.051 1042 K CB 2.095 34.648 32.500 0.087 0.000 0.907 1042 K HN 0.287 nan 8.250 nan 0.000 0.554 1043 G N 1.509 110.280 108.800 -0.049 0.000 2.707 1043 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.686 1043 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.686 1043 G C -0.809 174.074 174.900 -0.029 0.000 1.315 1043 G CA -1.013 44.056 45.100 -0.052 0.000 0.832 1043 G HN 0.046 nan 8.290 nan 0.000 0.573 1044 F N 2.210 122.204 119.950 0.073 0.000 2.495 1044 F HA 0.503 5.029 4.527 -0.002 0.000 0.365 1044 F C 1.073 177.038 175.800 0.274 0.000 1.090 1044 F CA 1.155 59.269 58.000 0.190 0.000 1.235 1044 F CB 1.250 40.318 39.000 0.113 0.000 1.119 1044 F HN 0.899 nan 8.300 nan 0.000 0.562 1045 D N 0.196 120.942 120.400 0.577 0.000 2.825 1045 D HA 0.146 4.784 4.640 -0.002 0.000 0.327 1045 D C 0.518 176.856 176.300 0.063 0.000 1.277 1045 D CA -0.644 53.481 54.000 0.208 0.000 0.950 1045 D CB 0.267 41.119 40.800 0.086 0.000 1.438 1045 D HN 0.287 nan 8.370 nan 0.000 0.526 1046 E N 0.087 120.283 120.200 -0.006 0.000 2.219 1046 E HA -0.215 4.134 4.350 -0.002 0.000 0.198 1046 E C 1.349 177.889 176.600 -0.100 0.000 0.998 1046 E CA 0.947 57.336 56.400 -0.018 0.000 0.818 1046 E CB -0.403 29.288 29.700 -0.016 0.000 0.741 1046 E HN 0.424 nan 8.360 nan 0.000 0.477 1047 R N 0.409 120.718 120.500 -0.318 0.000 2.307 1047 R HA 0.018 4.357 4.340 -0.002 0.000 0.199 1047 R C 0.833 176.887 176.300 -0.409 0.000 1.000 1047 R CA 0.587 56.436 56.100 -0.418 0.000 1.023 1047 R CB -0.322 29.642 30.300 -0.560 0.000 0.908 1047 R HN 0.536 nan 8.270 nan 0.000 0.473 1048 H N -0.525 118.608 119.070 0.106 0.000 2.549 1048 H HA 0.341 4.896 4.556 -0.002 0.000 0.279 1048 H C 0.449 175.959 175.328 0.303 0.000 1.018 1048 H CA -0.219 55.999 56.048 0.283 0.000 1.175 1048 H CB 0.619 30.591 29.762 0.350 0.000 1.485 1048 H HN 0.088 nan 8.280 nan 0.000 0.543 1049 A N 0.877 123.870 122.820 0.287 0.000 2.371 1049 A HA 0.098 4.417 4.320 -0.002 0.000 0.257 1049 A C -0.714 177.073 177.584 0.338 0.000 1.089 1049 A CA -0.373 51.836 52.037 0.288 0.000 0.794 1049 A CB -0.060 19.063 19.000 0.205 0.000 1.029 1049 A HN 0.620 nan 8.150 nan 0.000 0.488 1050 Y N 4.260 124.667 120.300 0.179 0.000 2.627 1050 Y HA 0.165 4.714 4.550 -0.002 0.000 0.347 1050 Y C 0.555 176.491 175.900 0.059 0.000 1.099 1050 Y CA -1.117 57.001 58.100 0.030 0.000 1.408 1050 Y CB 0.178 38.462 38.460 -0.294 0.000 1.247 1050 Y HN 0.594 nan 8.280 nan 0.000 0.506 1051 I N 4.324 125.055 120.570 0.269 0.000 2.264 1051 I HA -0.209 3.959 4.170 -0.002 0.000 0.248 1051 I C 2.212 178.288 176.117 -0.069 0.000 1.111 1051 I CA 1.526 62.890 61.300 0.107 0.000 1.382 1051 I CB -1.351 36.715 38.000 0.109 0.000 1.060 1051 I HN 0.758 nan 8.210 nan 0.000 0.418 1052 G N 0.411 109.084 108.800 -0.213 0.000 3.314 1052 G HA2 0.276 4.234 3.960 -0.002 0.000 0.238 1052 G HA3 0.276 4.234 3.960 -0.002 0.000 0.238 1052 G C 0.861 175.203 174.900 -0.931 0.000 1.184 1052 G CA 0.154 45.022 45.100 -0.387 0.000 0.806 1052 G HN 0.473 nan 8.290 nan 0.000 0.536 1053 G N -0.411 107.627 108.800 -1.270 0.000 2.594 1053 G HA2 0.288 4.247 3.960 -0.002 0.000 0.243 1053 G HA3 0.288 4.247 3.960 -0.002 0.000 0.243 1053 G C 1.077 175.693 174.900 -0.474 0.000 1.229 1053 G CA -0.604 43.733 45.100 -1.270 0.000 0.843 1053 G HN 0.182 nan 8.290 nan 0.000 0.578 1054 M N 0.475 119.793 119.600 -0.470 0.000 2.557 1054 M HA 0.089 4.568 4.480 -0.002 0.000 0.259 1054 M C 0.436 176.460 176.300 -0.459 0.000 1.086 1054 M CA 1.089 56.084 55.300 -0.508 0.000 1.096 1054 M CB -0.038 32.146 32.600 -0.693 0.000 1.424 1054 M HN 0.478 nan 8.290 nan 0.000 0.488 1055 F N 0.046 120.147 119.950 0.251 0.000 2.735 1055 F HA 0.515 5.040 4.527 -0.002 0.000 0.304 1055 F C 1.117 177.062 175.800 0.242 0.000 1.119 1055 F CA -0.369 57.755 58.000 0.207 0.000 1.280 1055 F CB -0.247 38.860 39.000 0.178 0.000 0.994 1055 F HN 0.168 nan 8.300 nan 0.000 0.520 1056 G N 0.720 109.697 108.800 0.295 0.000 2.655 1056 G HA2 0.207 4.165 3.960 -0.002 0.000 0.680 1056 G HA3 0.207 4.165 3.960 -0.002 0.000 0.680 1056 G C -0.472 174.617 174.900 0.316 0.000 1.302 1056 G CA -0.814 44.428 45.100 0.238 0.000 0.872 1056 G HN 0.584 nan 8.290 nan 0.000 0.540 1057 A N 0.344 123.308 122.820 0.239 0.000 2.444 1057 A HA 0.778 5.097 4.320 -0.002 0.000 0.287 1057 A C 1.126 178.915 177.584 0.342 0.000 1.195 1057 A CA 1.664 53.839 52.037 0.231 0.000 0.858 1057 A CB -0.276 18.805 19.000 0.135 0.000 1.117 1057 A HN 2.568 nan 8.150 nan 0.000 0.521 1058 G N 0.982 109.975 108.800 0.322 0.000 2.548 1058 G HA2 0.505 4.463 3.960 -0.002 0.000 0.301 1058 G HA3 0.505 4.463 3.960 -0.002 0.000 0.301 1058 G C -1.192 173.813 174.900 0.175 0.000 1.349 1058 G CA -0.804 44.334 45.100 0.063 0.000 0.792 1058 G HN 0.594 nan 8.290 nan 0.000 0.481 1059 I N 0.822 121.378 120.570 -0.024 0.000 2.321 1059 I HA 0.363 4.531 4.170 -0.002 0.000 0.291 1059 I C -0.906 175.192 176.117 -0.031 0.000 0.998 1059 I CA -0.537 60.796 61.300 0.055 0.000 1.227 1059 I CB 1.134 39.109 38.000 -0.041 0.000 1.368 1059 I HN 0.361 nan 8.210 nan 0.000 0.466 1060 Y N 5.598 125.827 120.300 -0.120 0.000 2.361 1060 Y HA 0.581 5.129 4.550 -0.002 0.000 0.332 1060 Y C -0.437 175.312 175.900 -0.251 0.000 1.101 1060 Y CA -0.456 57.624 58.100 -0.033 0.000 1.137 1060 Y CB 1.592 40.061 38.460 0.015 0.000 1.207 1060 Y HN 0.334 nan 8.280 nan 0.000 0.463 1061 F N 1.049 121.166 119.950 0.277 0.000 2.588 1061 F HA 0.768 5.294 4.527 -0.002 0.000 0.310 1061 F C -0.408 175.597 175.800 0.341 0.000 1.082 1061 F CA -0.969 57.204 58.000 0.288 0.000 0.929 1061 F CB 1.960 41.049 39.000 0.149 0.000 1.254 1061 F HN 0.444 nan 8.300 nan 0.000 0.455 1062 A N 1.564 124.711 122.820 0.546 0.000 2.386 1062 A HA 0.562 4.880 4.320 -0.002 0.000 0.311 1062 A C 0.348 178.258 177.584 0.544 0.000 1.068 1062 A CA -0.531 51.795 52.037 0.483 0.000 0.743 1062 A CB 1.223 20.457 19.000 0.390 0.000 1.258 1062 A HN 0.909 nan 8.150 nan 0.000 0.429 1063 E N 1.100 121.583 120.200 0.473 0.000 2.106 1063 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 1063 E C -0.102 176.773 176.600 0.457 0.000 0.984 1063 E CA 0.898 57.569 56.400 0.451 0.000 0.806 1063 E CB -0.038 29.870 29.700 0.347 0.000 0.750 1063 E HN 0.764 nan 8.360 nan 0.000 0.458 1064 N N 0.762 119.662 118.700 0.333 0.000 2.420 1064 N HA -0.025 4.714 4.740 -0.002 0.000 0.262 1064 N C 0.919 176.508 175.510 0.131 0.000 1.144 1064 N CA -0.179 53.005 53.050 0.224 0.000 0.952 1064 N CB 1.169 39.778 38.487 0.203 0.000 1.081 1064 N HN 0.026 nan 8.380 nan 0.000 0.480 1065 S N 1.143 116.718 115.700 -0.208 0.000 2.383 1065 S HA -0.236 4.233 4.470 -0.002 0.000 0.229 1065 S C 1.931 176.475 174.600 -0.094 0.000 1.030 1065 S CA 1.477 59.266 58.200 -0.685 0.000 1.002 1065 S CB -0.439 62.090 63.200 -1.119 0.000 0.829 1065 S HN 0.604 nan 8.310 nan 0.000 0.467 1066 S N 1.587 117.388 115.700 0.169 0.000 2.447 1066 S HA 0.008 4.476 4.470 -0.002 0.000 0.233 1066 S C 1.734 176.463 174.600 0.215 0.000 1.006 1066 S CA 1.070 59.489 58.200 0.365 0.000 0.957 1066 S CB -0.417 63.023 63.200 0.402 0.000 0.773 1066 S HN 0.514 nan 8.310 nan 0.000 0.507 1067 K N 1.839 122.401 120.400 0.270 0.000 2.025 1067 K HA 0.139 4.458 4.320 -0.002 0.000 0.207 1067 K C 2.313 179.037 176.600 0.208 0.000 1.049 1067 K CA 1.635 58.060 56.287 0.230 0.000 0.933 1067 K CB -0.832 31.878 32.500 0.350 0.000 0.714 1067 K HN 0.326 nan 8.250 nan 0.000 0.438 1068 S N 0.734 116.554 115.700 0.200 0.000 2.382 1068 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 1068 S C 1.670 176.340 174.600 0.117 0.000 1.027 1068 S CA 1.481 59.785 58.200 0.173 0.000 0.991 1068 S CB -0.632 62.666 63.200 0.164 0.000 0.823 1068 S HN 0.518 nan 8.310 nan 0.000 0.469 1069 N N 1.516 120.262 118.700 0.077 0.000 2.184 1069 N HA -0.200 4.538 4.740 -0.002 0.000 0.190 1069 N C 1.616 177.120 175.510 -0.009 0.000 1.011 1069 N CA 1.443 54.536 53.050 0.072 0.000 0.867 1069 N CB -0.250 38.361 38.487 0.207 0.000 0.993 1069 N HN 0.481 nan 8.380 nan 0.000 0.433 1070 Q N -1.653 118.107 119.800 -0.068 0.000 2.364 1070 Q HA -0.140 4.199 4.340 -0.002 0.000 0.209 1070 Q C 0.586 176.288 176.000 -0.496 0.000 0.977 1070 Q CA 1.013 56.643 55.803 -0.287 0.000 0.885 1070 Q CB -0.017 28.459 28.738 -0.436 0.000 0.941 1070 Q HN 0.675 nan 8.270 nan 0.000 0.464 1071 Y N -1.821 118.381 120.300 -0.165 0.000 2.467 1071 Y HA 0.063 4.611 4.550 -0.002 0.000 0.250 1071 Y C 1.773 177.519 175.900 -0.257 0.000 1.155 1071 Y CA -0.320 57.644 58.100 -0.227 0.000 1.249 1071 Y CB 0.560 38.844 38.460 -0.293 0.000 1.146 1071 Y HN -0.129 nan 8.280 nan 0.000 0.524 1072 V N -0.767 119.034 119.914 -0.190 0.000 2.332 1072 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 1072 V C 1.022 176.853 176.094 -0.440 0.000 1.055 1072 V CA 2.055 64.136 62.300 -0.366 0.000 1.038 1072 V CB -0.480 31.018 31.823 -0.542 0.000 0.651 1072 V HN 0.409 nan 8.190 nan 0.000 0.450 1073 Y N -0.039 120.176 120.300 -0.142 0.000 2.524 1073 Y HA 0.552 5.101 4.550 -0.003 0.000 0.266 1073 Y C 0.989 176.791 175.900 -0.162 0.000 1.180 1073 Y CA 0.096 58.106 58.100 -0.149 0.000 1.244 1073 Y CB 0.243 38.620 38.460 -0.138 0.000 1.125 1073 Y HN 0.318 nan 8.280 nan 0.000 0.524 1074 G N -0.212 108.544 108.800 -0.074 0.000 2.371 1074 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.663 1074 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.663 1074 G C -0.887 173.934 174.900 -0.133 0.000 1.311 1074 G CA -1.191 43.847 45.100 -0.103 0.000 0.985 1074 G HN 0.028 nan 8.290 nan 0.000 0.566 1075 I N 1.782 122.290 120.570 -0.104 0.000 2.752 1075 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 1075 I C 1.755 177.755 176.117 -0.195 0.000 1.197 1075 I CA 1.915 63.128 61.300 -0.145 0.000 1.432 1075 I CB 0.493 38.448 38.000 -0.076 0.000 1.359 1075 I HN 2.108 nan 8.210 nan 0.000 0.571 1076 G N 4.517 113.108 108.800 -0.349 0.000 2.179 1076 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.257 1076 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.257 1076 G C 1.010 175.798 174.900 -0.186 0.000 1.010 1076 G CA 0.417 45.387 45.100 -0.216 0.000 0.736 1076 G HN 1.593 nan 8.290 nan 0.000 0.513 1077 G N -1.742 106.907 108.800 -0.251 0.000 2.184 1077 G HA2 0.205 4.164 3.960 -0.002 0.000 0.264 1077 G HA3 0.205 4.164 3.960 -0.002 0.000 0.264 1077 G C 1.871 176.733 174.900 -0.064 0.000 0.975 1077 G CA 0.665 45.684 45.100 -0.134 0.000 0.642 1077 G HN 2.735 nan 8.290 nan 0.000 0.536 1078 G N -0.741 108.013 108.800 -0.077 0.000 2.634 1078 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.309 1078 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.309 1078 G C 1.176 176.033 174.900 -0.072 0.000 1.265 1078 G CA 2.494 47.562 45.100 -0.053 0.000 0.998 1078 G HN 2.105 nan 8.290 nan 0.000 0.551 1079 T N -0.668 113.835 114.554 -0.083 0.000 3.206 1079 T HA 0.565 4.913 4.350 -0.002 0.000 0.253 1079 T C 1.785 176.374 174.700 -0.186 0.000 1.042 1079 T CA 1.174 63.207 62.100 -0.113 0.000 0.931 1079 T CB -0.136 68.678 68.868 -0.090 0.000 1.029 1079 T HN 2.705 nan 8.240 nan 0.000 0.564 1080 G N 1.400 110.062 108.800 -0.230 0.000 2.632 1080 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.224 1080 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.224 1080 G C 0.253 174.618 174.900 -0.892 0.000 1.341 1080 G CA -0.519 44.316 45.100 -0.443 0.000 0.880 1080 G HN 1.488 nan 8.290 nan 0.000 0.566 1081 C N -0.407 118.219 119.300 -1.124 0.000 2.702 1081 C HA 0.520 4.979 4.460 -0.002 0.000 0.411 1081 C C 0.009 174.707 174.990 -0.487 0.000 1.286 1081 C CA -0.187 58.169 59.018 -1.103 0.000 1.979 1081 C CB 0.648 28.071 27.740 -0.529 0.000 2.728 1081 C HN 0.717 nan 8.230 nan 0.000 0.652 1082 P HA -0.056 nan 4.420 nan 0.000 0.219 1082 P C 1.683 178.872 177.300 -0.184 0.000 1.150 1082 P CA 1.052 64.044 63.100 -0.180 0.000 0.814 1082 P CB -0.131 31.509 31.700 -0.101 0.000 0.787 1083 V N -0.508 119.270 119.914 -0.226 0.000 2.302 1083 V HA -0.163 3.956 4.120 -0.002 0.000 0.243 1083 V C 1.780 177.620 176.094 -0.423 0.000 1.036 1083 V CA 1.962 64.049 62.300 -0.354 0.000 1.020 1083 V CB -1.369 30.174 31.823 -0.466 0.000 0.657 1083 V HN 0.189 nan 8.190 nan 0.000 0.453 1084 H N -0.676 118.315 119.070 -0.133 0.000 2.652 1084 H HA 0.279 4.834 4.556 -0.003 0.000 0.274 1084 H C 0.275 175.519 175.328 -0.141 0.000 1.021 1084 H CA -0.491 55.486 56.048 -0.119 0.000 1.187 1084 H CB 0.232 29.930 29.762 -0.107 0.000 1.505 1084 H HN 0.086 nan 8.280 nan 0.000 0.530 1085 K N 1.560 121.906 120.400 -0.091 0.000 3.278 1085 K HA -0.197 4.122 4.320 -0.002 0.000 0.270 1085 K C -0.920 175.599 176.600 -0.135 0.000 0.955 1085 K CA 0.729 56.937 56.287 -0.133 0.000 0.723 1085 K CB -1.440 31.004 32.500 -0.094 0.000 1.382 1085 K HN 0.513 nan 8.250 nan 0.000 0.461 1086 D N -0.042 120.252 120.400 -0.177 0.000 2.542 1086 D HA 0.259 4.898 4.640 -0.002 0.000 0.252 1086 D C 0.879 177.037 176.300 -0.236 0.000 1.222 1086 D CA -0.670 53.224 54.000 -0.175 0.000 0.895 1086 D CB 0.769 41.482 40.800 -0.145 0.000 1.207 1086 D HN 0.032 nan 8.370 nan 0.000 0.558 1087 R N 1.463 121.835 120.500 -0.213 0.000 2.237 1087 R HA -0.017 4.321 4.340 -0.002 0.000 0.219 1087 R C 0.967 177.188 176.300 -0.132 0.000 1.080 1087 R CA 0.558 56.557 56.100 -0.169 0.000 0.995 1087 R CB 0.191 30.367 30.300 -0.205 0.000 0.875 1087 R HN 0.173 nan 8.270 nan 0.000 0.462 1088 S N 0.111 115.686 115.700 -0.209 0.000 2.562 1088 S HA 0.079 4.548 4.470 -0.002 0.000 0.246 1088 S C -0.081 174.161 174.600 -0.595 0.000 1.056 1088 S CA -0.656 57.347 58.200 -0.327 0.000 1.042 1088 S CB -0.206 62.827 63.200 -0.278 0.000 0.822 1088 S HN 0.336 nan 8.310 nan 0.000 0.465 1089 C N 1.887 120.969 119.300 -0.364 0.000 2.648 1089 C HA 0.274 4.733 4.460 -0.002 0.000 0.415 1089 C C 1.059 175.847 174.990 -0.336 0.000 1.366 1089 C CA 0.007 58.828 59.018 -0.328 0.000 1.756 1089 C CB -1.344 26.297 27.740 -0.165 0.000 2.549 1089 C HN 0.719 nan 8.230 nan 0.000 0.597 1090 Y N 3.914 124.182 120.300 -0.054 0.000 2.457 1090 Y HA 0.253 4.801 4.550 -0.003 0.000 0.263 1090 Y C 1.589 177.482 175.900 -0.011 0.000 1.164 1090 Y CA 0.294 58.379 58.100 -0.024 0.000 1.274 1090 Y CB -0.268 38.180 38.460 -0.021 0.000 1.097 1090 Y HN 0.622 nan 8.280 nan 0.000 0.523 1091 I N -2.191 118.425 120.570 0.077 0.000 2.729 1091 I HA -0.035 4.133 4.170 -0.002 0.000 0.256 1091 I C 0.567 176.769 176.117 0.141 0.000 1.115 1091 I CA 0.144 61.500 61.300 0.092 0.000 1.446 1091 I CB -0.038 37.980 38.000 0.030 0.000 1.176 1091 I HN -0.079 nan 8.210 nan 0.000 0.446 1092 C N 1.918 121.291 119.300 0.122 0.000 2.644 1092 C HA 0.111 4.570 4.460 -0.002 0.000 0.417 1092 C C 0.448 175.542 174.990 0.174 0.000 1.304 1092 C CA -0.395 58.702 59.018 0.132 0.000 2.035 1092 C CB -0.911 26.903 27.740 0.124 0.000 2.673 1092 C HN 0.260 nan 8.230 nan 0.000 0.602 1093 H N 2.413 121.458 119.070 -0.041 0.000 2.848 1093 H HA 0.321 4.877 4.556 -0.001 0.000 0.317 1093 H C 0.481 175.673 175.328 -0.225 0.000 1.046 1093 H CA 0.613 56.585 56.048 -0.127 0.000 1.470 1093 H CB 0.229 29.946 29.762 -0.074 0.000 1.483 1093 H HN 0.529 nan 8.280 nan 0.000 0.548 1094 R N 2.105 122.342 120.500 -0.440 0.000 2.720 1094 R HA 0.446 4.785 4.340 -0.002 0.000 0.272 1094 R C -0.252 175.699 176.300 -0.581 0.000 0.991 1094 R CA -0.786 54.898 56.100 -0.694 0.000 1.010 1094 R CB 1.478 31.009 30.300 -1.282 0.000 1.141 1094 R HN 0.627 nan 8.270 nan 0.000 0.494 1095 Q N 1.555 121.188 119.800 -0.278 0.000 2.356 1095 Q HA 0.493 4.831 4.340 -0.002 0.000 0.270 1095 Q C -1.155 174.910 176.000 0.109 0.000 1.058 1095 Q CA -0.687 55.110 55.803 -0.009 0.000 0.802 1095 Q CB 2.712 31.439 28.738 -0.019 0.000 1.303 1095 Q HN 0.286 nan 8.270 nan 0.000 0.444 1096 L N 2.232 123.573 121.223 0.196 0.000 2.354 1096 L HA 0.590 4.929 4.340 -0.002 0.000 0.264 1096 L C -1.049 175.935 176.870 0.190 0.000 1.008 1096 L CA -1.035 53.898 54.840 0.155 0.000 0.819 1096 L CB 1.933 44.025 42.059 0.055 0.000 1.339 1096 L HN 0.438 nan 8.230 nan 0.000 0.420 1097 L N 1.774 123.156 121.223 0.266 0.000 2.309 1097 L HA 0.390 4.728 4.340 -0.002 0.000 0.282 1097 L C -1.020 176.117 176.870 0.445 0.000 1.036 1097 L CA -0.398 54.625 54.840 0.304 0.000 0.806 1097 L CB 1.680 43.913 42.059 0.290 0.000 1.220 1097 L HN 0.326 nan 8.230 nan 0.000 0.429 1098 F N 2.958 123.013 119.950 0.174 0.000 2.361 1098 F HA 0.434 4.960 4.527 -0.002 0.000 0.364 1098 F C -0.312 175.535 175.800 0.077 0.000 1.117 1098 F CA -1.142 56.862 58.000 0.007 0.000 1.071 1098 F CB 0.629 39.594 39.000 -0.059 0.000 1.188 1098 F HN 0.347 nan 8.300 nan 0.000 0.464 1099 C N 5.681 124.899 119.300 -0.136 0.000 2.411 1099 C HA 0.552 5.011 4.460 -0.002 0.000 0.330 1099 C C 0.267 175.031 174.990 -0.378 0.000 1.224 1099 C CA -1.059 57.877 59.018 -0.136 0.000 1.770 1099 C CB 1.528 29.334 27.740 0.111 0.000 2.297 1099 C HN 0.820 nan 8.230 nan 0.000 0.507 1100 R N 1.716 122.028 120.500 -0.313 0.000 2.267 1100 R HA 0.572 4.910 4.340 -0.002 0.000 0.319 1100 R C -1.335 174.702 176.300 -0.439 0.000 1.067 1100 R CA 0.036 55.924 56.100 -0.353 0.000 0.936 1100 R CB 0.408 30.549 30.300 -0.266 0.000 1.006 1100 R HN 0.665 nan 8.270 nan 0.000 0.452 1101 V N 3.864 123.549 119.914 -0.382 0.000 2.487 1101 V HA 0.242 4.360 4.120 -0.002 0.000 0.298 1101 V C -0.177 175.788 176.094 -0.214 0.000 1.028 1101 V CA -0.770 61.282 62.300 -0.414 0.000 0.860 1101 V CB 2.114 33.501 31.823 -0.727 0.000 0.991 1101 V HN 0.780 nan 8.190 nan 0.000 0.427 1102 T N 6.200 120.696 114.554 -0.095 0.000 2.727 1102 T HA 0.404 4.752 4.350 -0.002 0.000 0.298 1102 T C 1.097 175.674 174.700 -0.206 0.000 0.942 1102 T CA -0.077 61.926 62.100 -0.162 0.000 0.997 1102 T CB 0.639 69.375 68.868 -0.219 0.000 0.917 1102 T HN 0.457 nan 8.240 nan 0.000 0.487 1103 L N 2.861 123.948 121.223 -0.228 0.000 2.354 1103 L HA 0.242 4.581 4.340 -0.002 0.000 0.212 1103 L C 1.983 178.802 176.870 -0.086 0.000 1.091 1103 L CA 0.343 55.090 54.840 -0.154 0.000 0.828 1103 L CB -0.770 41.185 42.059 -0.173 0.000 0.973 1103 L HN 0.934 nan 8.230 nan 0.000 0.461 1104 G N 0.974 109.647 108.800 -0.211 0.000 2.582 1104 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.288 1104 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.288 1104 G C 0.139 175.052 174.900 0.022 0.000 1.247 1104 G CA 0.185 45.166 45.100 -0.199 0.000 0.972 1104 G HN 0.265 nan 8.290 nan 0.000 0.557 1105 K N 0.709 121.271 120.400 0.270 0.000 2.310 1105 K HA 0.488 4.807 4.320 -0.002 0.000 0.290 1105 K C -0.172 176.580 176.600 0.253 0.000 1.077 1105 K CA 0.365 56.763 56.287 0.186 0.000 0.922 1105 K CB 0.381 32.918 32.500 0.061 0.000 1.057 1105 K HN 0.493 nan 8.250 nan 0.000 0.479 1106 S N 4.257 120.101 115.700 0.241 0.000 2.475 1106 S HA 0.320 4.789 4.470 -0.002 0.000 0.298 1106 S C -0.972 173.802 174.600 0.289 0.000 1.119 1106 S CA -0.760 57.595 58.200 0.258 0.000 1.085 1106 S CB 0.347 63.653 63.200 0.177 0.000 1.028 1106 S HN 0.513 nan 8.310 nan 0.000 0.489 1107 F N 6.103 126.086 119.950 0.056 0.000 2.445 1107 F HA 0.434 4.960 4.527 -0.002 0.000 0.359 1107 F C -0.367 175.357 175.800 -0.127 0.000 1.101 1107 F CA -0.583 57.307 58.000 -0.184 0.000 1.177 1107 F CB 0.338 39.059 39.000 -0.465 0.000 1.110 1107 F HN 0.417 nan 8.300 nan 0.000 0.522 1108 L N 6.052 126.993 121.223 -0.469 0.000 2.290 1108 L HA 0.302 4.641 4.340 -0.002 0.000 0.284 1108 L C -0.509 176.195 176.870 -0.276 0.000 1.078 1108 L CA -0.506 54.138 54.840 -0.326 0.000 0.815 1108 L CB 1.179 43.090 42.059 -0.246 0.000 1.162 1108 L HN 0.589 nan 8.230 nan 0.000 0.435 1109 Q N 3.105 122.795 119.800 -0.182 0.000 2.310 1109 Q HA 0.457 4.795 4.340 -0.002 0.000 0.270 1109 Q C -1.432 174.547 176.000 -0.035 0.000 1.025 1109 Q CA -0.256 55.566 55.803 0.032 0.000 0.772 1109 Q CB 1.507 30.243 28.738 -0.003 0.000 1.253 1109 Q HN 0.341 nan 8.270 nan 0.000 0.450 1110 F N 2.365 122.342 119.950 0.045 0.000 2.394 1110 F HA 0.680 5.205 4.527 -0.002 0.000 0.340 1110 F C 0.570 176.438 175.800 0.114 0.000 1.105 1110 F CA 0.274 58.307 58.000 0.056 0.000 1.124 1110 F CB 1.483 40.502 39.000 0.031 0.000 1.145 1110 F HN 0.716 nan 8.300 nan 0.000 0.505 1117 H N 0.383 119.239 119.070 -0.355 0.000 2.621 1117 H HA 0.635 5.190 4.556 -0.002 0.000 0.360 1117 H C 0.385 175.219 175.328 -0.824 0.000 1.163 1117 H CA 0.096 55.908 56.048 -0.393 0.000 1.194 1117 H CB 1.662 31.305 29.762 -0.199 0.000 1.649 1117 H HN 0.768 nan 8.280 nan 0.000 0.532 1118 S N 2.214 117.623 115.700 -0.486 0.000 2.573 1118 S HA 0.140 4.609 4.470 -0.002 0.000 0.277 1118 S C -2.395 172.071 174.600 -0.223 0.000 1.346 1118 S CA -1.270 56.723 58.200 -0.344 0.000 1.034 1118 S CB 0.016 63.280 63.200 0.107 0.000 0.879 1118 S HN 0.417 nan 8.310 nan 0.000 0.528 1119 P HA 0.168 nan 4.420 nan 0.000 0.264 1119 P C -2.415 174.878 177.300 -0.012 0.000 1.183 1119 P CA -0.790 62.160 63.100 -0.250 0.000 0.763 1119 P CB -0.809 30.539 31.700 -0.586 0.000 0.807 1120 P HA -0.126 nan 4.420 nan 0.000 0.262 1120 P C 1.084 178.466 177.300 0.137 0.000 1.151 1120 P CA 1.922 65.038 63.100 0.028 0.000 0.757 1120 P CB -0.139 31.565 31.700 0.005 0.000 0.754 1121 G N 1.097 109.885 108.800 -0.019 0.000 2.155 1121 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.257 1121 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.257 1121 G C -0.070 174.585 174.900 -0.407 0.000 0.983 1121 G CA 0.182 45.181 45.100 -0.170 0.000 0.676 1121 G HN 0.710 nan 8.290 nan 0.000 0.528 1122 H N -2.586 116.357 119.070 -0.211 0.000 2.834 1122 H HA 0.724 5.279 4.556 -0.002 0.000 0.369 1122 H C 0.556 175.668 175.328 -0.361 0.000 1.174 1122 H CA -0.618 55.301 56.048 -0.216 0.000 1.165 1122 H CB 1.282 31.063 29.762 0.032 0.000 1.820 1122 H HN 0.247 nan 8.280 nan 0.000 0.558 1123 H N -1.058 118.117 119.070 0.175 0.000 2.986 1123 H HA 0.344 4.898 4.556 -0.002 0.000 0.267 1123 H C -0.156 175.257 175.328 0.141 0.000 1.072 1123 H CA 0.429 56.541 56.048 0.107 0.000 1.202 1123 H CB 0.856 30.624 29.762 0.009 0.000 1.535 1123 H HN 0.532 nan 8.280 nan 0.000 0.522 1124 S N -0.808 115.058 115.700 0.277 0.000 2.655 1124 S HA 0.515 4.984 4.470 -0.002 0.000 0.266 1124 S C -1.548 173.192 174.600 0.234 0.000 1.149 1124 S CA -0.983 57.356 58.200 0.231 0.000 0.818 1124 S CB 1.517 64.790 63.200 0.121 0.000 1.130 1124 S HN -0.100 nan 8.310 nan 0.000 0.476 1125 V N 1.248 121.257 119.914 0.158 0.000 2.604 1125 V HA 0.674 4.793 4.120 -0.002 0.000 0.305 1125 V C -0.464 175.586 176.094 -0.075 0.000 1.043 1125 V CA -0.392 61.941 62.300 0.055 0.000 0.888 1125 V CB 1.982 33.803 31.823 -0.004 0.000 0.995 1125 V HN 1.026 nan 8.190 nan 0.000 0.429 1126 T N 3.338 117.807 114.554 -0.141 0.000 2.758 1126 T HA 0.485 4.833 4.350 -0.002 0.000 0.285 1126 T C 0.411 174.779 174.700 -0.552 0.000 0.981 1126 T CA -0.268 61.636 62.100 -0.327 0.000 0.965 1126 T CB 1.300 70.068 68.868 -0.167 0.000 0.927 1126 T HN 0.925 nan 8.240 nan 0.000 0.448 1127 G N 3.228 111.651 108.800 -0.628 0.000 2.393 1127 G HA2 0.395 4.353 3.960 -0.002 0.000 0.311 1127 G HA3 0.395 4.353 3.960 -0.002 0.000 0.311 1127 G C -0.149 174.608 174.900 -0.238 0.000 1.067 1127 G CA -0.683 44.178 45.100 -0.398 0.000 1.000 1127 G HN 0.573 nan 8.290 nan 0.000 0.422 1128 R N 3.546 123.886 120.500 -0.266 0.000 2.265 1128 R HA 0.279 4.618 4.340 -0.002 0.000 0.314 1128 R C -2.383 173.860 176.300 -0.095 0.000 1.053 1128 R CA -1.459 54.485 56.100 -0.259 0.000 0.931 1128 R CB 1.312 31.296 30.300 -0.528 0.000 1.024 1128 R HN 0.339 nan 8.270 nan 0.000 0.457 1129 P HA 0.016 nan 4.420 nan 0.000 0.271 1129 P C -0.164 177.165 177.300 0.048 0.000 1.216 1129 P CA -0.138 62.982 63.100 0.034 0.000 0.771 1129 P CB 1.178 32.900 31.700 0.036 0.000 0.864 1130 S N 0.994 116.748 115.700 0.090 0.000 2.941 1130 S HA 0.326 4.795 4.470 -0.002 0.000 0.251 1130 S C 0.436 175.092 174.600 0.094 0.000 1.029 1130 S CA -0.232 58.042 58.200 0.124 0.000 1.062 1130 S CB -0.498 62.824 63.200 0.203 0.000 0.977 1130 S HN 0.178 nan 8.310 nan 0.000 0.552 1131 V N 0.353 120.309 119.914 0.070 0.000 4.138 1131 V HA 0.344 4.463 4.120 -0.002 0.000 0.171 1131 V C 0.143 176.259 176.094 0.037 0.000 1.315 1131 V CA 0.012 62.344 62.300 0.052 0.000 1.238 1131 V CB -0.557 31.297 31.823 0.051 0.000 1.358 1131 V HN 0.502 nan 8.190 nan 0.000 0.587 1132 N N 2.207 120.927 118.700 0.032 0.000 2.416 1132 N HA 0.105 4.843 4.740 -0.002 0.000 0.271 1132 N C 1.140 176.659 175.510 0.015 0.000 1.245 1132 N CA 0.789 53.849 53.050 0.015 0.000 0.940 1132 N CB 1.239 39.729 38.487 0.005 0.000 1.175 1132 N HN 0.455 nan 8.380 nan 0.000 0.483 1133 G N 3.162 111.969 108.800 0.011 0.000 2.470 1133 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.220 1133 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.220 1133 G C 1.267 176.170 174.900 0.005 0.000 1.121 1133 G CA 0.432 45.540 45.100 0.013 0.000 0.766 1133 G HN 0.627 nan 8.290 nan 0.000 0.553 1134 L N 0.248 121.465 121.223 -0.010 0.000 2.554 1134 L HA 0.340 4.679 4.340 -0.002 0.000 0.225 1134 L C 1.717 178.575 176.870 -0.020 0.000 1.104 1134 L CA -0.309 54.520 54.840 -0.019 0.000 0.866 1134 L CB -0.073 41.962 42.059 -0.041 0.000 1.047 1134 L HN 0.187 nan 8.230 nan 0.000 0.468 1135 A N 1.065 123.877 122.820 -0.014 0.000 2.462 1135 A HA 0.419 4.738 4.320 -0.002 0.000 0.243 1135 A C 0.072 177.674 177.584 0.030 0.000 1.076 1135 A CA -0.100 51.938 52.037 0.001 0.000 0.773 1135 A CB 0.203 19.215 19.000 0.019 0.000 1.010 1135 A HN 0.181 nan 8.150 nan 0.000 0.493 1136 L N 1.037 122.296 121.223 0.059 0.000 2.416 1136 L HA 0.599 4.938 4.340 -0.002 0.000 0.263 1136 L C 1.047 177.959 176.870 0.071 0.000 1.065 1136 L CA -0.779 54.110 54.840 0.081 0.000 0.798 1136 L CB 0.962 43.099 42.059 0.130 0.000 1.267 1136 L HN 0.810 nan 8.230 nan 0.000 0.467 1137 A N 0.626 123.472 122.820 0.043 0.000 2.425 1137 A HA 0.319 4.638 4.320 -0.002 0.000 0.242 1137 A C -0.299 177.234 177.584 -0.086 0.000 1.077 1137 A CA -0.059 51.914 52.037 -0.106 0.000 0.781 1137 A CB 0.097 18.955 19.000 -0.238 0.000 1.020 1137 A HN 0.757 nan 8.150 nan 0.000 0.494 1138 E N -0.517 119.552 120.200 -0.219 0.000 2.256 1138 E HA 0.586 4.934 4.350 -0.002 0.000 0.267 1138 E C -1.836 174.564 176.600 -0.334 0.000 0.892 1138 E CA -0.280 56.108 56.400 -0.020 0.000 0.775 1138 E CB 1.889 31.734 29.700 0.242 0.000 1.207 1138 E HN 0.622 nan 8.360 nan 0.000 0.420 1139 Y N -0.245 120.148 120.300 0.155 0.000 2.545 1139 Y HA 0.539 5.087 4.550 -0.003 0.000 0.348 1139 Y C -0.600 175.267 175.900 -0.054 0.000 1.002 1139 Y CA -1.017 57.098 58.100 0.025 0.000 1.039 1139 Y CB 1.929 40.403 38.460 0.023 0.000 1.271 1139 Y HN 0.184 nan 8.280 nan 0.000 0.467 1140 V N 4.321 124.185 119.914 -0.082 0.000 2.638 1140 V HA 0.534 4.652 4.120 -0.002 0.000 0.306 1140 V C -0.443 175.410 176.094 -0.402 0.000 1.052 1140 V CA -0.837 61.205 62.300 -0.430 0.000 0.885 1140 V CB 1.744 33.098 31.823 -0.782 0.000 0.999 1140 V HN 0.671 nan 8.190 nan 0.000 0.424 1141 I N 0.777 121.104 120.570 -0.405 0.000 2.693 1141 I HA 0.600 4.769 4.170 -0.002 0.000 0.303 1141 I C -0.483 175.290 176.117 -0.574 0.000 1.025 1141 I CA -0.633 60.460 61.300 -0.344 0.000 1.086 1141 I CB 2.220 40.135 38.000 -0.142 0.000 1.268 1141 I HN 0.528 nan 8.210 nan 0.000 0.440 1142 Y N 2.114 122.430 120.300 0.026 0.000 2.481 1142 Y HA 0.423 4.971 4.550 -0.002 0.000 0.247 1142 Y C 0.320 176.241 175.900 0.036 0.000 1.151 1142 Y CA -0.398 57.717 58.100 0.024 0.000 1.238 1142 Y CB 0.555 39.018 38.460 0.005 0.000 1.179 1142 Y HN 0.433 nan 8.280 nan 0.000 0.524 1143 R N -0.665 119.906 120.500 0.117 0.000 2.476 1143 R HA 0.388 4.727 4.340 -0.002 0.000 0.305 1143 R C 1.236 177.589 176.300 0.089 0.000 0.965 1143 R CA -0.234 55.930 56.100 0.107 0.000 0.867 1143 R CB 1.332 31.695 30.300 0.104 0.000 1.176 1143 R HN 0.211 nan 8.270 nan 0.000 0.447 1144 G N 1.846 110.725 108.800 0.131 0.000 2.485 1144 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.221 1144 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.221 1144 G C 0.624 175.647 174.900 0.206 0.000 1.115 1144 G CA 0.745 45.965 45.100 0.199 0.000 0.751 1144 G HN 0.605 nan 8.290 nan 0.000 0.567 1145 E N 0.242 120.536 120.200 0.158 0.000 2.401 1145 E HA -0.058 4.291 4.350 -0.002 0.000 0.199 1145 E C 2.201 178.892 176.600 0.152 0.000 1.023 1145 E CA 0.593 57.086 56.400 0.154 0.000 0.859 1145 E CB -0.095 29.660 29.700 0.092 0.000 0.780 1145 E HN 0.518 nan 8.360 nan 0.000 0.523 1146 Q N -0.292 119.566 119.800 0.096 0.000 2.403 1146 Q HA 0.275 4.613 4.340 -0.002 0.000 0.203 1146 Q C -0.293 175.779 176.000 0.121 0.000 0.932 1146 Q CA 0.026 55.863 55.803 0.057 0.000 0.945 1146 Q CB 0.638 29.351 28.738 -0.042 0.000 1.045 1146 Q HN 0.184 nan 8.270 nan 0.000 0.511 1147 A N 0.177 123.056 122.820 0.097 0.000 2.454 1147 A HA 0.603 4.922 4.320 -0.002 0.000 0.302 1147 A C -1.990 175.646 177.584 0.087 0.000 1.079 1147 A CA -0.498 51.465 52.037 -0.123 0.000 0.731 1147 A CB 1.075 19.741 19.000 -0.557 0.000 1.299 1147 A HN 0.224 nan 8.150 nan 0.000 0.413 1148 Y N 2.696 122.821 120.300 -0.291 0.000 2.373 1148 Y HA 0.591 5.140 4.550 -0.002 0.000 0.336 1148 Y C -2.571 173.314 175.900 -0.024 0.000 0.979 1148 Y CA -2.406 55.606 58.100 -0.147 0.000 1.080 1148 Y CB 2.817 41.056 38.460 -0.368 0.000 1.190 1148 Y HN 0.457 nan 8.280 nan 0.000 0.446 1149 P HA 0.114 nan 4.420 nan 0.000 0.247 1149 P C -0.086 176.961 177.300 -0.422 0.000 1.756 1149 P CA 0.277 63.166 63.100 -0.352 0.000 1.117 1149 P CB 0.823 32.285 31.700 -0.397 0.000 1.869 1150 E N 1.481 121.563 120.200 -0.198 0.000 2.072 1150 E HA -0.121 4.227 4.350 -0.002 0.000 0.191 1150 E C -0.087 176.198 176.600 -0.525 0.000 0.985 1150 E CA 1.527 57.754 56.400 -0.289 0.000 0.801 1150 E CB -0.108 29.373 29.700 -0.365 0.000 0.750 1150 E HN 0.548 nan 8.360 nan 0.000 0.452 1151 Y N -0.378 119.939 120.300 0.028 0.000 2.391 1151 Y HA 0.349 4.898 4.550 -0.003 0.000 0.341 1151 Y C -0.339 175.592 175.900 0.051 0.000 0.965 1151 Y CA -1.081 57.054 58.100 0.057 0.000 1.067 1151 Y CB 1.488 40.023 38.460 0.126 0.000 1.199 1151 Y HN -0.128 nan 8.280 nan 0.000 0.450 1152 L N 5.252 126.564 121.223 0.148 0.000 2.257 1152 L HA 0.586 4.925 4.340 -0.002 0.000 0.290 1152 L C -1.088 175.845 176.870 0.104 0.000 1.044 1152 L CA -0.322 54.575 54.840 0.096 0.000 0.810 1152 L CB 0.080 42.156 42.059 0.028 0.000 1.193 1152 L HN 0.532 nan 8.230 nan 0.000 0.425 1153 I N 4.587 125.214 120.570 0.095 0.000 2.354 1153 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 1153 I C -0.147 176.033 176.117 0.104 0.000 0.989 1153 I CA -0.339 60.986 61.300 0.040 0.000 1.188 1153 I CB 1.643 39.610 38.000 -0.055 0.000 1.342 1153 I HN 0.533 nan 8.210 nan 0.000 0.457 1154 T N 6.149 120.750 114.554 0.077 0.000 2.794 1154 T HA 0.638 4.987 4.350 -0.002 0.000 0.280 1154 T C -0.847 173.888 174.700 0.059 0.000 0.987 1154 T CA -0.461 61.669 62.100 0.050 0.000 0.993 1154 T CB 0.921 69.789 68.868 0.000 0.000 0.939 1154 T HN 0.558 nan 8.240 nan 0.000 0.449 1155 Y N 0.177 120.358 120.300 -0.199 0.000 2.750 1155 Y HA 0.686 5.235 4.550 -0.001 0.000 0.335 1155 Y C -1.475 174.327 175.900 -0.163 0.000 1.252 1155 Y CA -1.535 56.443 58.100 -0.204 0.000 1.064 1155 Y CB 1.230 39.534 38.460 -0.259 0.000 1.321 1155 Y HN 0.438 nan 8.280 nan 0.000 0.451 1156 Q N 2.268 122.060 119.800 -0.015 0.000 2.377 1156 Q HA 0.609 4.948 4.340 -0.002 0.000 0.271 1156 Q C -0.805 175.319 176.000 0.208 0.000 1.077 1156 Q CA -1.225 54.573 55.803 -0.009 0.000 0.820 1156 Q CB 3.272 32.034 28.738 0.039 0.000 1.347 1156 Q HN 0.717 nan 8.270 nan 0.000 0.444 1157 I N -1.453 119.177 120.570 0.101 0.000 2.575 1157 I HA 0.324 4.493 4.170 -0.002 0.000 0.285 1157 I C -0.449 175.797 176.117 0.216 0.000 1.085 1157 I CA -0.272 61.013 61.300 -0.024 0.000 1.403 1157 I CB 0.441 38.195 38.000 -0.410 0.000 1.409 1157 I HN 0.437 nan 8.210 nan 0.000 0.557 1158 M N 5.636 125.342 119.600 0.177 0.000 2.238 1158 M HA 0.386 4.865 4.480 -0.002 0.000 0.350 1158 M C 0.101 176.428 176.300 0.045 0.000 1.138 1158 M CA -0.476 54.897 55.300 0.121 0.000 1.040 1158 M CB 1.495 34.129 32.600 0.058 0.000 1.639 1158 M HN 0.623 nan 8.290 nan 0.000 0.451 1159 R N 4.000 124.271 120.500 -0.382 0.000 2.449 1159 R HA 0.226 4.564 4.340 -0.002 0.000 0.296 1159 R C -2.391 173.778 176.300 -0.219 0.000 1.047 1159 R CA -1.104 54.591 56.100 -0.676 0.000 1.018 1159 R CB 0.224 29.909 30.300 -1.025 0.000 0.962 1159 R HN 0.306 nan 8.270 nan 0.000 0.428 1160 P HA 0.039 nan 4.420 nan 0.000 0.272 1160 P C -0.760 176.499 177.300 -0.068 0.000 1.223 1160 P CA -0.109 62.962 63.100 -0.048 0.000 0.784 1160 P CB 0.680 32.372 31.700 -0.013 0.000 0.923 1161 E N 0.000 120.171 120.200 -0.049 0.000 2.725 1161 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 1161 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 1161 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440