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 1fe8_1_C DATA FIRST_RESID 920 DATA SEQUENCE APDcSQPLDV ILLLDGSSSF PASYFDEXKS FAKAFISKAN IGPRLTQVSV DATA SEQUENCE LQYGSITTID VPWNVVPEKA HLLSLVDVXQ REGGPSQIGD ALGFAVRYLT DATA SEQUENCE SEXHGARPGA SKAVVILVTD VSVDSVDAAA DAARSNRVTV FPIGIGDRYD DATA SEQUENCE AAQLRILAGP AGDSNVVKLQ RIEDLPTXVT LGNSFLHKLc 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 920 A HA 0.000 nan 4.320 nan 0.000 0.244 920 A C 0.000 177.596 177.584 0.021 0.000 1.274 920 A CA 0.000 52.061 52.037 0.039 0.000 0.836 920 A CB 0.000 19.026 19.000 0.044 0.000 0.831 921 P HA 0.297 nan 4.420 nan 0.000 0.269 921 P C -0.608 176.694 177.300 0.004 0.000 1.215 921 P CA 0.114 63.225 63.100 0.019 0.000 0.780 921 P CB 0.484 32.205 31.700 0.035 0.000 0.898 922 D N 0.542 120.939 120.400 -0.004 0.000 2.424 922 D HA -0.040 4.600 4.640 -0.001 0.000 0.244 922 D C 0.947 177.242 176.300 -0.008 0.000 1.134 922 D CA -0.184 53.808 54.000 -0.013 0.000 0.881 922 D CB 0.472 41.264 40.800 -0.013 0.000 1.191 922 D HN 0.266 nan 8.370 nan 0.000 0.445 923 c N 2.162 120.755 118.600 -0.012 0.000 2.448 923 c HA -0.035 4.535 4.570 -0.001 0.000 0.280 923 c C 1.975 176.064 174.090 -0.003 0.000 1.398 923 c CA 1.136 57.463 56.329 -0.003 0.000 1.774 923 c CB -1.230 41.283 42.510 0.005 0.000 1.888 923 c HN 0.716 nan 8.230 nan 0.000 0.519 924 S N -0.971 114.726 115.700 -0.006 0.000 2.582 924 S HA 0.244 4.713 4.470 -0.001 0.000 0.234 924 S C 0.103 174.699 174.600 -0.007 0.000 0.961 924 S CA -0.128 58.068 58.200 -0.006 0.000 0.953 924 S CB -0.097 63.099 63.200 -0.007 0.000 0.800 924 S HN 0.564 nan 8.310 nan 0.000 0.471 925 Q N 1.474 121.270 119.800 -0.006 0.000 2.351 925 Q HA 0.516 4.855 4.340 -0.001 0.000 0.273 925 Q C -3.023 172.972 176.000 -0.008 0.000 1.077 925 Q CA -2.466 53.332 55.803 -0.009 0.000 0.843 925 Q CB 0.991 29.723 28.738 -0.009 0.000 1.367 925 Q HN 0.057 nan 8.270 nan 0.000 0.449 926 P HA -0.002 nan 4.420 nan 0.000 0.262 926 P C -0.903 176.386 177.300 -0.019 0.000 1.182 926 P CA 0.172 63.258 63.100 -0.025 0.000 0.761 926 P CB 0.228 31.902 31.700 -0.044 0.000 0.795 927 L N 3.883 125.101 121.223 -0.008 0.000 2.482 927 L HA 0.462 4.802 4.340 -0.001 0.000 0.269 927 L C -1.424 175.461 176.870 0.026 0.000 0.967 927 L CA -0.336 54.515 54.840 0.018 0.000 0.851 927 L CB 1.666 43.757 42.059 0.053 0.000 1.242 927 L HN 0.098 nan 8.230 nan 0.000 0.404 928 D N 4.115 124.506 120.400 -0.015 0.000 2.232 928 D HA 0.487 5.127 4.640 -0.001 0.000 0.242 928 D C -0.814 175.626 176.300 0.234 0.000 1.093 928 D CA 0.194 54.173 54.000 -0.034 0.000 0.845 928 D CB 2.515 43.043 40.800 -0.453 0.000 1.124 928 D HN 0.350 nan 8.370 nan 0.000 0.467 929 V N 3.795 123.965 119.914 0.426 0.000 2.709 929 V HA 0.504 4.624 4.120 -0.001 0.000 0.308 929 V C -0.977 175.311 176.094 0.323 0.000 1.062 929 V CA -0.664 61.850 62.300 0.356 0.000 0.901 929 V CB 1.803 33.783 31.823 0.262 0.000 1.003 929 V HN 0.421 nan 8.190 nan 0.000 0.425 930 I N 6.816 127.520 120.570 0.223 0.000 2.404 930 I HA 0.431 4.601 4.170 -0.001 0.000 0.293 930 I C -0.662 175.458 176.117 0.005 0.000 0.992 930 I CA -0.653 60.694 61.300 0.078 0.000 1.149 930 I CB 1.841 39.927 38.000 0.144 0.000 1.315 930 I HN 0.410 nan 8.210 nan 0.000 0.446 931 L N 7.040 128.215 121.223 -0.079 0.000 2.264 931 L HA 0.349 4.688 4.340 -0.001 0.000 0.287 931 L C -0.620 176.254 176.870 0.007 0.000 1.039 931 L CA -0.639 54.154 54.840 -0.078 0.000 0.829 931 L CB 1.289 43.226 42.059 -0.204 0.000 1.211 931 L HN 0.399 nan 8.230 nan 0.000 0.427 932 L N 5.966 127.237 121.223 0.080 0.000 2.287 932 L HA 0.399 4.738 4.340 -0.001 0.000 0.280 932 L C -0.178 176.767 176.870 0.125 0.000 1.055 932 L CA -0.012 54.899 54.840 0.117 0.000 0.863 932 L CB 0.389 42.556 42.059 0.179 0.000 1.245 932 L HN 0.397 nan 8.230 nan 0.000 0.432 933 L N 2.938 124.181 121.223 0.034 0.000 2.417 933 L HA 0.247 4.586 4.340 -0.001 0.000 0.268 933 L C 0.381 177.124 176.870 -0.211 0.000 1.158 933 L CA -0.428 54.383 54.840 -0.049 0.000 0.819 933 L CB 0.437 42.419 42.059 -0.127 0.000 1.112 933 L HN 0.502 nan 8.230 nan 0.000 0.458 934 D N 1.997 122.239 120.400 -0.264 0.000 2.374 934 D HA 0.127 4.766 4.640 -0.001 0.000 0.240 934 D C 0.660 176.791 176.300 -0.282 0.000 1.229 934 D CA -0.047 53.583 54.000 -0.618 0.000 0.895 934 D CB 1.395 42.090 40.800 -0.174 0.000 1.046 934 D HN 0.689 nan 8.370 nan 0.000 0.498 935 G N 2.448 110.987 108.800 -0.434 0.000 3.605 935 G HA2 0.082 4.042 3.960 -0.001 0.000 0.277 935 G HA3 0.082 4.042 3.960 -0.001 0.000 0.277 935 G C 0.571 175.348 174.900 -0.205 0.000 1.093 935 G CA -0.214 44.786 45.100 -0.167 0.000 0.821 935 G HN 0.459 nan 8.290 nan 0.000 0.532 936 S N -0.236 115.364 115.700 -0.168 0.000 2.603 936 S HA 0.305 4.775 4.470 -0.001 0.000 0.268 936 S C 1.318 175.882 174.600 -0.061 0.000 1.317 936 S CA 0.323 58.484 58.200 -0.064 0.000 1.012 936 S CB 1.589 64.809 63.200 0.033 0.000 0.926 936 S HN 0.413 nan 8.310 nan 0.000 0.539 937 S N 0.481 116.142 115.700 -0.064 0.000 2.803 937 S HA 0.057 4.527 4.470 -0.001 0.000 0.228 937 S C 1.414 175.964 174.600 -0.084 0.000 0.953 937 S CA 0.133 58.287 58.200 -0.075 0.000 0.983 937 S CB -0.621 62.532 63.200 -0.078 0.000 0.784 937 S HN 0.747 nan 8.310 nan 0.000 0.498 938 S N 1.140 116.802 115.700 -0.063 0.000 2.380 938 S HA 0.012 4.482 4.470 -0.001 0.000 0.217 938 S C 0.413 174.840 174.600 -0.288 0.000 1.036 938 S CA 0.811 58.934 58.200 -0.128 0.000 1.050 938 S CB -0.380 62.824 63.200 0.006 0.000 1.016 938 S HN 0.552 nan 8.310 nan 0.000 0.419 939 F N 1.420 121.229 119.950 -0.235 0.000 2.362 939 F HA 0.559 5.086 4.527 -0.000 0.000 0.340 939 F C -1.966 173.641 175.800 -0.323 0.000 1.088 939 F CA -2.079 55.656 58.000 -0.441 0.000 1.096 939 F CB -0.123 38.265 39.000 -1.020 0.000 1.486 939 F HN 0.096 nan 8.300 nan 0.000 0.500 940 P HA 0.188 nan 4.420 nan 0.000 0.274 940 P C -0.458 176.933 177.300 0.152 0.000 1.237 940 P CA -0.059 63.073 63.100 0.052 0.000 0.793 940 P CB 0.819 32.602 31.700 0.138 0.000 0.977 941 A N 1.529 124.420 122.820 0.118 0.000 2.131 941 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 941 A C 1.989 179.701 177.584 0.214 0.000 1.158 941 A CA 1.965 54.085 52.037 0.140 0.000 0.665 941 A CB -1.530 17.510 19.000 0.066 0.000 0.795 941 A HN 0.606 nan 8.150 nan 0.000 0.460 942 S N -1.754 114.085 115.700 0.232 0.000 2.453 942 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 942 S C 1.723 176.449 174.600 0.210 0.000 1.005 942 S CA 1.067 59.385 58.200 0.196 0.000 0.949 942 S CB -0.679 62.625 63.200 0.174 0.000 0.774 942 S HN 0.532 nan 8.310 nan 0.000 0.510 943 Y N 0.568 120.911 120.300 0.072 0.000 2.220 943 Y HA 0.164 4.714 4.550 -0.001 0.000 0.291 943 Y C 2.058 177.990 175.900 0.054 0.000 1.129 943 Y CA 0.241 58.360 58.100 0.030 0.000 1.161 943 Y CB -0.842 37.637 38.460 0.032 0.000 0.997 943 Y HN 0.355 nan 8.280 nan 0.000 0.522 944 F N 1.076 121.107 119.950 0.135 0.000 2.171 944 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 944 F C 1.802 177.618 175.800 0.027 0.000 1.090 944 F CA 1.625 59.655 58.000 0.050 0.000 1.293 944 F CB -0.253 38.761 39.000 0.023 0.000 1.013 944 F HN -0.001 nan 8.300 nan 0.000 0.486 945 D N -0.123 120.344 120.400 0.112 0.000 2.144 945 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 945 D C 1.298 177.565 176.300 -0.055 0.000 0.978 945 D CA 0.762 54.773 54.000 0.019 0.000 0.833 945 D CB -0.309 40.527 40.800 0.061 0.000 0.961 945 D HN 0.269 nan 8.370 nan 0.000 0.470 949 S N 1.654 117.320 115.700 -0.056 0.000 2.383 949 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 949 S C 1.519 176.124 174.600 0.009 0.000 1.030 949 S CA 1.843 60.028 58.200 -0.024 0.000 1.002 949 S CB -0.306 62.884 63.200 -0.018 0.000 0.829 949 S HN 0.329 nan 8.310 nan 0.000 0.467 950 F N 2.829 122.722 119.950 -0.096 0.000 2.075 950 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 950 F C 2.314 178.113 175.800 -0.002 0.000 1.113 950 F CA 0.986 58.947 58.000 -0.065 0.000 1.218 950 F CB -1.039 37.895 39.000 -0.109 0.000 0.984 950 F HN 0.157 nan 8.300 nan 0.000 0.472 951 A N 0.903 123.516 122.820 -0.344 0.000 1.873 951 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 951 A C 2.271 179.717 177.584 -0.229 0.000 1.193 951 A CA 2.320 54.116 52.037 -0.401 0.000 0.629 951 A CB -0.900 17.980 19.000 -0.200 0.000 0.826 951 A HN 0.538 nan 8.150 nan 0.000 0.447 952 K N -0.448 119.869 120.400 -0.139 0.000 2.147 952 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 952 K C 2.228 178.788 176.600 -0.068 0.000 1.049 952 K CA 1.090 57.330 56.287 -0.078 0.000 0.936 952 K CB -0.298 32.168 32.500 -0.057 0.000 0.722 952 K HN 0.470 nan 8.250 nan 0.000 0.446 953 A N 0.888 123.655 122.820 -0.088 0.000 1.929 953 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 953 A C 1.951 179.488 177.584 -0.078 0.000 1.176 953 A CA 0.787 52.785 52.037 -0.066 0.000 0.628 953 A CB -0.548 18.432 19.000 -0.034 0.000 0.816 953 A HN 0.320 nan 8.150 nan 0.000 0.444 954 F N 0.840 120.604 119.950 -0.309 0.000 2.134 954 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 954 F C 1.917 177.621 175.800 -0.160 0.000 1.097 954 F CA 1.652 59.490 58.000 -0.270 0.000 1.264 954 F CB -0.187 38.508 39.000 -0.507 0.000 1.001 954 F HN 0.174 nan 8.300 nan 0.000 0.479 955 I N -0.713 119.930 120.570 0.122 0.000 2.252 955 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 955 I C 2.367 178.473 176.117 -0.017 0.000 1.102 955 I CA 1.394 62.743 61.300 0.081 0.000 1.385 955 I CB -0.691 37.340 38.000 0.051 0.000 1.064 955 I HN 0.046 nan 8.210 nan 0.000 0.414 956 S N 0.501 116.176 115.700 -0.043 0.000 2.402 956 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 956 S C 1.841 176.392 174.600 -0.081 0.000 1.021 956 S CA 1.191 59.361 58.200 -0.050 0.000 0.974 956 S CB -0.112 63.062 63.200 -0.044 0.000 0.800 956 S HN 0.422 nan 8.310 nan 0.000 0.484 957 K N 0.911 121.230 120.400 -0.136 0.000 2.356 957 K HA 0.314 4.633 4.320 -0.001 0.000 0.195 957 K C 0.658 177.125 176.600 -0.222 0.000 1.037 957 K CA 0.036 56.221 56.287 -0.170 0.000 1.014 957 K CB 0.168 32.553 32.500 -0.192 0.000 0.815 957 K HN 0.261 nan 8.250 nan 0.000 0.507 958 A N 2.093 124.755 122.820 -0.264 0.000 2.445 958 A HA -0.009 4.310 4.320 -0.001 0.000 0.242 958 A C -0.071 177.447 177.584 -0.110 0.000 1.075 958 A CA -0.080 51.807 52.037 -0.250 0.000 0.777 958 A CB -0.096 18.801 19.000 -0.172 0.000 1.013 958 A HN 0.361 nan 8.150 nan 0.000 0.493 959 N N 2.303 120.954 118.700 -0.083 0.000 3.124 959 N HA 0.219 4.959 4.740 -0.001 0.000 0.284 959 N C -0.442 175.066 175.510 -0.004 0.000 1.209 959 N CA -0.284 52.743 53.050 -0.038 0.000 1.149 959 N CB -0.277 38.191 38.487 -0.032 0.000 1.434 959 N HN 0.600 nan 8.380 nan 0.000 0.529 960 I N 1.076 121.651 120.570 0.008 0.000 2.823 960 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 960 I C 1.178 177.312 176.117 0.029 0.000 1.091 960 I CA 0.193 61.515 61.300 0.036 0.000 1.365 960 I CB 1.286 39.316 38.000 0.051 0.000 1.427 960 I HN 0.473 nan 8.210 nan 0.000 0.583 961 G N 4.620 113.443 108.800 0.038 0.000 2.347 961 G HA2 0.016 3.976 3.960 -0.001 0.000 0.341 961 G HA3 0.016 3.976 3.960 -0.001 0.000 0.341 961 G C -3.164 171.749 174.900 0.022 0.000 1.287 961 G CA -1.197 43.920 45.100 0.028 0.000 0.984 961 G HN 0.341 nan 8.290 nan 0.000 0.526 962 P HA 0.289 nan 4.420 nan 0.000 0.261 962 P C 0.435 177.735 177.300 0.001 0.000 1.183 962 P CA 0.299 63.403 63.100 0.007 0.000 0.761 962 P CB 0.391 32.094 31.700 0.005 0.000 0.785 963 R N -0.036 120.460 120.500 -0.006 0.000 4.000 963 R HA -0.179 4.161 4.340 -0.001 0.000 0.362 963 R C 0.258 176.553 176.300 -0.009 0.000 1.183 963 R CA 0.960 57.053 56.100 -0.012 0.000 1.011 963 R CB -2.630 27.663 30.300 -0.011 0.000 1.501 963 R HN 0.486 nan 8.270 nan 0.000 0.553 964 L N -0.857 120.366 121.223 -0.000 0.000 2.695 964 L HA 0.353 4.693 4.340 -0.001 0.000 0.211 964 L C 0.664 177.544 176.870 0.016 0.000 1.839 964 L CA -0.427 54.416 54.840 0.006 0.000 2.948 964 L CB 0.091 42.156 42.059 0.009 0.000 2.799 964 L HN -0.178 nan 8.230 nan 0.000 0.731 965 T N 0.878 115.453 114.554 0.035 0.000 2.767 965 T HA 0.259 4.608 4.350 -0.001 0.000 0.288 965 T C -0.529 174.234 174.700 0.104 0.000 0.963 965 T CA -0.181 61.960 62.100 0.070 0.000 1.019 965 T CB 1.203 70.120 68.868 0.081 0.000 0.923 965 T HN 0.229 nan 8.240 nan 0.000 0.468 966 Q N 2.722 122.603 119.800 0.135 0.000 2.282 966 Q HA 0.629 4.969 4.340 -0.001 0.000 0.260 966 Q C -1.521 174.705 176.000 0.376 0.000 0.964 966 Q CA -0.682 55.250 55.803 0.215 0.000 0.880 966 Q CB 1.150 29.977 28.738 0.148 0.000 1.286 966 Q HN 0.457 nan 8.270 nan 0.000 0.445 967 V N 2.759 122.882 119.914 0.348 0.000 2.604 967 V HA 0.591 4.710 4.120 -0.001 0.000 0.305 967 V C -0.624 175.557 176.094 0.146 0.000 1.043 967 V CA -0.633 61.837 62.300 0.284 0.000 0.888 967 V CB 1.817 33.759 31.823 0.199 0.000 0.995 967 V HN 0.914 nan 8.190 nan 0.000 0.429 968 S N 2.962 118.616 115.700 -0.075 0.000 2.542 968 S HA 0.892 5.362 4.470 -0.001 0.000 0.293 968 S C -1.078 173.404 174.600 -0.197 0.000 1.089 968 S CA -0.788 57.241 58.200 -0.285 0.000 0.961 968 S CB 2.069 64.746 63.200 -0.872 0.000 1.062 968 S HN 0.459 nan 8.310 nan 0.000 0.483 969 V N 2.442 122.260 119.914 -0.161 0.000 2.540 969 V HA 0.643 4.762 4.120 -0.001 0.000 0.302 969 V C -1.103 174.919 176.094 -0.119 0.000 1.035 969 V CA -0.555 61.671 62.300 -0.124 0.000 0.873 969 V CB 1.155 32.916 31.823 -0.105 0.000 0.992 969 V HN 0.830 nan 8.190 nan 0.000 0.428 970 L N 3.899 125.067 121.223 -0.091 0.000 2.327 970 L HA 0.763 5.103 4.340 -0.001 0.000 0.258 970 L C -0.368 176.476 176.870 -0.044 0.000 1.024 970 L CA -0.466 54.315 54.840 -0.099 0.000 0.825 970 L CB 2.215 44.206 42.059 -0.113 0.000 1.386 970 L HN 0.876 nan 8.230 nan 0.000 0.417 971 Q N 0.416 120.183 119.800 -0.056 0.000 2.315 971 Q HA 0.648 4.988 4.340 -0.001 0.000 0.273 971 Q C -1.719 174.248 176.000 -0.055 0.000 1.053 971 Q CA -0.943 54.844 55.803 -0.025 0.000 0.817 971 Q CB 2.157 30.947 28.738 0.086 0.000 1.326 971 Q HN 0.481 nan 8.270 nan 0.000 0.423 972 Y N 0.048 120.320 120.300 -0.047 0.000 2.496 972 Y HA 0.975 5.525 4.550 -0.001 0.000 0.331 972 Y C 0.307 176.176 175.900 -0.052 0.000 1.140 972 Y CA -0.081 57.966 58.100 -0.088 0.000 1.166 972 Y CB 1.819 40.236 38.460 -0.072 0.000 1.249 972 Y HN 0.964 nan 8.280 nan 0.000 0.479 973 G N 0.059 108.955 108.800 0.159 0.000 2.600 973 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.072 973 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.072 973 G C 0.380 175.307 174.900 0.045 0.000 1.051 973 G CA -0.052 45.092 45.100 0.073 0.000 1.230 973 G HN 0.770 nan 8.290 nan 0.000 0.547 974 S N 0.044 115.736 115.700 -0.013 0.000 2.402 974 S HA 0.056 4.525 4.470 -0.001 0.000 0.233 974 S C 1.124 175.711 174.600 -0.023 0.000 1.030 974 S CA 1.954 60.142 58.200 -0.019 0.000 1.003 974 S CB -0.756 62.421 63.200 -0.038 0.000 0.813 974 S HN 1.153 nan 8.310 nan 0.000 0.477 975 I N -3.616 116.928 120.570 -0.043 0.000 3.181 975 I HA 0.461 4.631 4.170 -0.001 0.000 0.311 975 I C -1.267 174.766 176.117 -0.139 0.000 1.287 975 I CA -1.093 60.161 61.300 -0.075 0.000 0.958 975 I CB 1.926 39.879 38.000 -0.078 0.000 1.294 975 I HN -0.336 nan 8.210 nan 0.000 0.467 976 T N 1.945 116.329 114.554 -0.282 0.000 2.743 976 T HA 0.448 4.798 4.350 -0.001 0.000 0.293 976 T C -0.148 174.134 174.700 -0.697 0.000 0.945 976 T CA -0.193 61.589 62.100 -0.531 0.000 1.030 976 T CB 0.883 69.205 68.868 -0.911 0.000 0.912 976 T HN 0.739 nan 8.240 nan 0.000 0.483 977 T N 3.083 117.364 114.554 -0.456 0.000 2.887 977 T HA 0.661 5.011 4.350 -0.001 0.000 0.288 977 T C -0.567 173.962 174.700 -0.284 0.000 1.021 977 T CA -0.860 61.041 62.100 -0.331 0.000 1.000 977 T CB 0.489 69.250 68.868 -0.179 0.000 1.034 977 T HN 0.463 nan 8.240 nan 0.000 0.467 978 I N 4.459 124.895 120.570 -0.223 0.000 2.312 978 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 978 I C 0.467 176.506 176.117 -0.131 0.000 1.008 978 I CA -0.511 60.660 61.300 -0.215 0.000 1.226 978 I CB 1.333 39.148 38.000 -0.308 0.000 1.371 978 I HN 0.703 nan 8.210 nan 0.000 0.468 979 D N 4.675 125.011 120.400 -0.107 0.000 2.338 979 D HA 0.101 4.740 4.640 -0.001 0.000 0.208 979 D C 0.218 176.480 176.300 -0.064 0.000 0.997 979 D CA 1.037 54.998 54.000 -0.064 0.000 0.880 979 D CB 1.153 41.932 40.800 -0.035 0.000 0.980 979 D HN 0.187 nan 8.370 nan 0.000 0.509 980 V N 4.137 124.000 119.914 -0.085 0.000 2.385 980 V HA 0.231 4.351 4.120 -0.001 0.000 0.277 980 V C -2.315 173.733 176.094 -0.077 0.000 1.012 980 V CA -1.361 60.895 62.300 -0.073 0.000 0.832 980 V CB 2.323 34.096 31.823 -0.083 0.000 1.028 980 V HN -0.066 nan 8.190 nan 0.000 0.436 981 P HA 0.171 nan 4.420 nan 0.000 0.277 981 P C -0.191 177.183 177.300 0.125 0.000 1.271 981 P CA -0.564 62.572 63.100 0.059 0.000 0.795 981 P CB 1.091 32.883 31.700 0.154 0.000 1.101 982 W N -0.357 121.093 121.300 0.250 0.000 2.112 982 W HA 0.103 4.762 4.660 -0.000 0.000 0.349 982 W C 1.440 178.017 176.519 0.097 0.000 1.289 982 W CA 0.174 57.581 57.345 0.103 0.000 1.256 982 W CB -0.557 28.886 29.460 -0.028 0.000 1.148 982 W HN 0.614 nan 8.180 nan 0.000 0.590 983 N N -2.173 116.740 118.700 0.355 0.000 2.961 983 N HA -0.255 4.484 4.740 -0.001 0.000 0.223 983 N C -0.023 175.597 175.510 0.184 0.000 0.866 983 N CA 0.448 53.626 53.050 0.214 0.000 1.030 983 N CB -1.610 36.985 38.487 0.179 0.000 1.037 983 N HN 0.255 nan 8.380 nan 0.000 0.608 984 V N -0.436 119.600 119.914 0.204 0.000 3.209 984 V HA 0.149 4.269 4.120 -0.001 0.000 0.305 984 V C 1.416 177.646 176.094 0.226 0.000 1.127 984 V CA -0.644 61.790 62.300 0.222 0.000 1.235 984 V CB 0.748 32.701 31.823 0.217 0.000 0.987 984 V HN 0.024 nan 8.190 nan 0.000 0.499 985 V N 5.774 125.823 119.914 0.226 0.000 2.644 985 V HA 0.029 4.149 4.120 -0.001 0.000 0.303 985 V C -1.108 175.100 176.094 0.191 0.000 1.058 985 V CA 0.063 62.438 62.300 0.124 0.000 1.228 985 V CB 0.068 31.836 31.823 -0.092 0.000 0.861 985 V HN 1.022 nan 8.190 nan 0.000 0.484 986 P HA 0.151 nan 4.420 nan 0.000 0.232 986 P C -0.138 177.218 177.300 0.092 0.000 1.738 986 P CA 0.102 63.269 63.100 0.111 0.000 0.948 986 P CB 0.276 32.026 31.700 0.083 0.000 1.943 987 E N 1.257 121.529 120.200 0.121 0.000 2.165 987 E HA 0.173 4.523 4.350 -0.001 0.000 0.266 987 E C 0.947 177.612 176.600 0.109 0.000 0.889 987 E CA -0.672 55.786 56.400 0.097 0.000 0.756 987 E CB 1.759 31.512 29.700 0.088 0.000 1.131 987 E HN 0.112 nan 8.360 nan 0.000 0.411 988 K N 1.593 122.033 120.400 0.066 0.000 2.074 988 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 988 K C 1.748 178.378 176.600 0.050 0.000 1.048 988 K CA 1.687 58.002 56.287 0.048 0.000 0.926 988 K CB 0.009 32.524 32.500 0.024 0.000 0.713 988 K HN 0.449 nan 8.250 nan 0.000 0.444 989 A N 1.162 124.018 122.820 0.060 0.000 1.908 989 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 989 A C 2.018 179.660 177.584 0.096 0.000 1.181 989 A CA 2.057 54.131 52.037 0.062 0.000 0.627 989 A CB -0.789 18.245 19.000 0.058 0.000 0.818 989 A HN 0.409 nan 8.150 nan 0.000 0.445 990 H N -0.182 118.898 119.070 0.016 0.000 2.357 990 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 990 H C 1.736 177.077 175.328 0.021 0.000 1.082 990 H CA 1.843 57.903 56.048 0.020 0.000 1.342 990 H CB -0.285 29.492 29.762 0.025 0.000 1.389 990 H HN 0.374 nan 8.280 nan 0.000 0.511 991 L N -0.733 120.464 121.223 -0.044 0.000 2.005 991 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 991 L C 2.257 179.074 176.870 -0.088 0.000 1.072 991 L CA 0.726 55.504 54.840 -0.104 0.000 0.744 991 L CB -0.456 41.597 42.059 -0.011 0.000 0.895 991 L HN 0.243 nan 8.230 nan 0.000 0.433 992 L N -0.471 120.729 121.223 -0.039 0.000 2.079 992 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 992 L C 2.802 179.648 176.870 -0.039 0.000 1.081 992 L CA 1.726 56.545 54.840 -0.034 0.000 0.752 992 L CB -1.123 40.928 42.059 -0.015 0.000 0.896 992 L HN 0.199 nan 8.230 nan 0.000 0.433 993 S N -1.174 114.505 115.700 -0.035 0.000 2.423 993 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 993 S C 1.924 176.490 174.600 -0.056 0.000 1.014 993 S CA 0.891 59.077 58.200 -0.023 0.000 0.965 993 S CB -0.108 63.106 63.200 0.024 0.000 0.785 993 S HN 0.398 nan 8.310 nan 0.000 0.495 994 L N 0.417 121.567 121.223 -0.121 0.000 2.270 994 L HA 0.093 4.433 4.340 -0.001 0.000 0.210 994 L C 2.290 179.118 176.870 -0.071 0.000 1.104 994 L CA 0.311 55.079 54.840 -0.120 0.000 0.804 994 L CB -0.260 41.675 42.059 -0.206 0.000 0.937 994 L HN 0.195 nan 8.230 nan 0.000 0.450 995 V N -0.298 119.574 119.914 -0.068 0.000 2.379 995 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 995 V C 2.028 178.106 176.094 -0.028 0.000 1.044 995 V CA 1.666 63.932 62.300 -0.056 0.000 1.036 995 V CB -0.412 31.368 31.823 -0.071 0.000 0.664 995 V HN 0.409 nan 8.190 nan 0.000 0.453 996 D N 0.081 120.467 120.400 -0.022 0.000 2.190 996 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 996 D C 1.127 177.438 176.300 0.019 0.000 0.992 996 D CA 0.864 54.864 54.000 -0.001 0.000 0.854 996 D CB -0.214 40.585 40.800 -0.001 0.000 0.936 996 D HN 0.300 nan 8.370 nan 0.000 0.462 1000 R N 2.052 121.768 120.500 -1.305 0.000 2.523 1000 R HA -0.109 4.231 4.340 -0.001 0.000 0.281 1000 R C 0.896 176.824 176.300 -0.620 0.000 0.969 1000 R CA 1.051 56.226 56.100 -1.541 0.000 1.093 1000 R CB 0.546 30.106 30.300 -1.232 0.000 0.917 1000 R HN 0.791 nan 8.270 nan 0.000 0.408 1001 E N 3.683 123.614 120.200 -0.447 0.000 2.230 1001 E HA 0.094 4.443 4.350 -0.001 0.000 0.192 1001 E C 0.791 177.274 176.600 -0.195 0.000 0.987 1001 E CA 0.271 56.523 56.400 -0.246 0.000 0.841 1001 E CB 0.099 29.692 29.700 -0.178 0.000 0.783 1001 E HN 0.855 nan 8.360 nan 0.000 0.481 1002 G N 0.075 108.749 108.800 -0.209 0.000 2.796 1002 G HA2 0.186 4.146 3.960 -0.001 0.000 0.571 1002 G HA3 0.186 4.146 3.960 -0.001 0.000 0.571 1002 G C 0.365 175.211 174.900 -0.090 0.000 1.370 1002 G CA -0.437 44.578 45.100 -0.141 0.000 0.856 1002 G HN 1.178 nan 8.290 nan 0.000 0.538 1003 G N -1.091 107.672 108.800 -0.061 0.000 2.422 1003 G HA2 0.477 4.437 3.960 -0.001 0.000 0.607 1003 G HA3 0.477 4.437 3.960 -0.001 0.000 0.607 1003 G C -2.730 172.167 174.900 -0.005 0.000 1.270 1003 G CA 0.528 45.609 45.100 -0.032 0.000 0.992 1003 G HN 1.457 nan 8.290 nan 0.000 0.499 1004 P HA 0.454 nan 4.420 nan 0.000 0.276 1004 P C -0.205 177.153 177.300 0.097 0.000 1.261 1004 P CA -0.194 62.927 63.100 0.035 0.000 0.800 1004 P CB 1.343 33.055 31.700 0.020 0.000 1.066 1005 S N 0.682 116.451 115.700 0.114 0.000 3.729 1005 S HA 0.120 4.589 4.470 -0.001 0.000 0.235 1005 S C 0.357 174.994 174.600 0.063 0.000 1.367 1005 S CA -0.123 58.197 58.200 0.200 0.000 0.907 1005 S CB -0.902 62.423 63.200 0.208 0.000 1.471 1005 S HN 0.299 nan 8.310 nan 0.000 0.476 1006 Q N 2.279 122.095 119.800 0.028 0.000 3.027 1006 Q HA 0.284 4.624 4.340 -0.001 0.000 0.260 1006 Q C 0.960 176.845 176.000 -0.192 0.000 1.379 1006 Q CA -0.134 55.638 55.803 -0.051 0.000 1.038 1006 Q CB -0.019 28.709 28.738 -0.016 0.000 1.578 1006 Q HN 0.681 nan 8.270 nan 0.000 0.571 1007 I N -0.342 120.060 120.570 -0.279 0.000 2.286 1007 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 1007 I C 2.100 178.071 176.117 -0.243 0.000 1.115 1007 I CA 1.139 62.174 61.300 -0.441 0.000 1.392 1007 I CB -0.261 37.545 38.000 -0.323 0.000 1.065 1007 I HN 0.601 nan 8.210 nan 0.000 0.418 1008 G N 0.655 109.378 108.800 -0.128 0.000 2.421 1008 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.216 1008 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.216 1008 G C 1.262 176.135 174.900 -0.045 0.000 1.171 1008 G CA 1.257 46.317 45.100 -0.067 0.000 0.775 1008 G HN 0.363 nan 8.290 nan 0.000 0.543 1009 D N 0.648 121.022 120.400 -0.045 0.000 2.104 1009 D HA -0.041 4.599 4.640 -0.001 0.000 0.194 1009 D C 2.721 179.033 176.300 0.019 0.000 0.994 1009 D CA 1.670 55.669 54.000 -0.002 0.000 0.830 1009 D CB -0.318 40.478 40.800 -0.006 0.000 0.959 1009 D HN 0.249 nan 8.370 nan 0.000 0.452 1010 A N 0.016 122.795 122.820 -0.068 0.000 1.883 1010 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 1010 A C 2.170 179.782 177.584 0.046 0.000 1.186 1010 A CA 1.567 53.571 52.037 -0.056 0.000 0.624 1010 A CB -1.036 17.819 19.000 -0.242 0.000 0.822 1010 A HN 0.403 nan 8.150 nan 0.000 0.444 1011 L N 0.157 121.375 121.223 -0.008 0.000 2.131 1011 L HA 0.008 4.347 4.340 -0.001 0.000 0.210 1011 L C 2.282 179.207 176.870 0.092 0.000 1.092 1011 L CA 2.143 57.011 54.840 0.046 0.000 0.759 1011 L CB -1.008 41.053 42.059 0.003 0.000 0.903 1011 L HN 0.295 nan 8.230 nan 0.000 0.435 1012 G N -0.993 107.858 108.800 0.085 0.000 2.421 1012 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.216 1012 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.216 1012 G C 1.543 176.528 174.900 0.142 0.000 1.171 1012 G CA 0.818 45.973 45.100 0.092 0.000 0.775 1012 G HN 0.464 nan 8.290 nan 0.000 0.543 1013 F N 2.578 122.540 119.950 0.021 0.000 2.126 1013 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 1013 F C 2.769 178.614 175.800 0.074 0.000 1.096 1013 F CA 1.411 59.428 58.000 0.028 0.000 1.255 1013 F CB -0.355 38.641 39.000 -0.007 0.000 0.997 1013 F HN 0.228 nan 8.300 nan 0.000 0.479 1014 A N -0.285 122.782 122.820 0.412 0.000 1.933 1014 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 1014 A C 2.326 180.060 177.584 0.249 0.000 1.175 1014 A CA 1.891 54.136 52.037 0.348 0.000 0.628 1014 A CB -1.372 17.786 19.000 0.263 0.000 0.814 1014 A HN 0.285 nan 8.150 nan 0.000 0.444 1015 V N 0.170 120.183 119.914 0.165 0.000 2.358 1015 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 1015 V C 2.635 178.789 176.094 0.101 0.000 1.047 1015 V CA 2.170 64.543 62.300 0.122 0.000 1.035 1015 V CB -0.788 31.083 31.823 0.079 0.000 0.658 1015 V HN 0.539 nan 8.190 nan 0.000 0.452 1016 R N -1.311 119.222 120.500 0.055 0.000 2.092 1016 R HA -0.169 4.170 4.340 -0.001 0.000 0.231 1016 R C 2.314 178.657 176.300 0.072 0.000 1.119 1016 R CA 1.692 57.801 56.100 0.015 0.000 0.970 1016 R CB -0.487 29.768 30.300 -0.075 0.000 0.864 1016 R HN 0.544 nan 8.270 nan 0.000 0.440 1017 Y N 1.448 121.705 120.300 -0.072 0.000 2.242 1017 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 1017 Y C 1.911 178.031 175.900 0.367 0.000 1.137 1017 Y CA 1.048 59.189 58.100 0.068 0.000 1.181 1017 Y CB -0.192 38.270 38.460 0.004 0.000 0.989 1017 Y HN -0.064 nan 8.280 nan 0.000 0.527 1018 L N -0.450 120.972 121.223 0.333 0.000 2.362 1018 L HA -0.118 4.221 4.340 -0.001 0.000 0.219 1018 L C 1.599 178.486 176.870 0.028 0.000 1.134 1018 L CA 1.722 56.714 54.840 0.253 0.000 0.807 1018 L CB -0.397 41.815 42.059 0.254 0.000 0.927 1018 L HN 0.364 nan 8.230 nan 0.000 0.447 1019 T N -5.825 108.752 114.554 0.037 0.000 3.182 1019 T HA 0.094 4.444 4.350 -0.001 0.000 0.277 1019 T C 0.586 175.278 174.700 -0.013 0.000 1.013 1019 T CA -0.248 61.845 62.100 -0.011 0.000 0.900 1019 T CB 0.319 69.193 68.868 0.009 0.000 1.098 1019 T HN 0.019 nan 8.240 nan 0.000 0.543 1020 S N 1.621 117.321 115.700 -0.000 0.000 2.466 1020 S HA 0.303 4.772 4.470 -0.001 0.000 0.313 1020 S C 0.105 174.697 174.600 -0.014 0.000 1.078 1020 S CA -0.678 57.551 58.200 0.048 0.000 1.115 1020 S CB 0.336 63.649 63.200 0.188 0.000 1.006 1020 S HN 0.589 nan 8.310 nan 0.000 0.487 1024 G N 0.380 109.216 108.800 0.060 0.000 2.316 1024 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.203 1024 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.203 1024 G C 0.564 175.187 174.900 -0.461 0.000 0.999 1024 G CA -0.168 44.916 45.100 -0.027 0.000 0.649 1024 G HN 0.640 nan 8.290 nan 0.000 0.489 1025 A N 0.734 123.155 122.820 -0.665 0.000 2.445 1025 A HA 0.682 5.002 4.320 -0.001 0.000 0.242 1025 A C 0.665 177.965 177.584 -0.474 0.000 1.075 1025 A CA 0.397 51.909 52.037 -0.875 0.000 0.777 1025 A CB 0.206 18.858 19.000 -0.579 0.000 1.013 1025 A HN 0.508 nan 8.150 nan 0.000 0.493 1026 R N 1.610 121.843 120.500 -0.445 0.000 2.428 1026 R HA 0.421 4.761 4.340 -0.001 0.000 0.294 1026 R C -2.695 173.494 176.300 -0.186 0.000 1.000 1026 R CA -1.626 54.318 56.100 -0.260 0.000 0.960 1026 R CB 0.879 31.044 30.300 -0.225 0.000 1.076 1026 R HN 0.460 nan 8.270 nan 0.000 0.475 1027 P HA 0.094 nan 4.420 nan 0.000 0.276 1027 P C 0.450 177.703 177.300 -0.079 0.000 1.235 1027 P CA 0.256 63.300 63.100 -0.093 0.000 0.772 1027 P CB 1.070 32.726 31.700 -0.073 0.000 0.871 1028 G N 1.829 110.590 108.800 -0.066 0.000 2.212 1028 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.266 1028 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.266 1028 G C 0.465 175.333 174.900 -0.053 0.000 0.978 1028 G CA 0.104 45.173 45.100 -0.051 0.000 0.632 1028 G HN 0.865 nan 8.290 nan 0.000 0.537 1029 A N 0.220 122.995 122.820 -0.075 0.000 2.371 1029 A HA 0.736 5.056 4.320 -0.001 0.000 0.257 1029 A C 0.892 178.447 177.584 -0.049 0.000 1.089 1029 A CA 0.844 52.838 52.037 -0.072 0.000 0.794 1029 A CB 0.529 19.457 19.000 -0.119 0.000 1.029 1029 A HN 1.001 nan 8.150 nan 0.000 0.488 1030 S N 1.325 117.012 115.700 -0.022 0.000 2.576 1030 S HA 0.305 4.775 4.470 -0.001 0.000 0.276 1030 S C 0.015 174.626 174.600 0.019 0.000 1.339 1030 S CA -0.279 57.925 58.200 0.007 0.000 1.039 1030 S CB 0.311 63.527 63.200 0.027 0.000 0.902 1030 S HN 0.558 nan 8.310 nan 0.000 0.516 1031 K N 1.411 121.836 120.400 0.041 0.000 2.259 1031 K HA 0.810 5.130 4.320 -0.001 0.000 0.252 1031 K C -0.699 175.979 176.600 0.129 0.000 0.936 1031 K CA -0.669 55.662 56.287 0.073 0.000 0.810 1031 K CB 1.900 34.432 32.500 0.054 0.000 1.143 1031 K HN 0.638 nan 8.250 nan 0.000 0.427 1032 A N 1.005 123.938 122.820 0.188 0.000 2.566 1032 A HA 0.604 4.924 4.320 -0.001 0.000 0.297 1032 A C -1.656 176.087 177.584 0.264 0.000 1.059 1032 A CA -0.744 51.443 52.037 0.251 0.000 0.691 1032 A CB 1.866 21.068 19.000 0.337 0.000 1.282 1032 A HN 0.382 nan 8.150 nan 0.000 0.401 1033 V N 2.636 122.712 119.914 0.271 0.000 2.623 1033 V HA 0.637 4.757 4.120 -0.001 0.000 0.304 1033 V C -1.265 175.000 176.094 0.284 0.000 1.054 1033 V CA -0.423 62.017 62.300 0.233 0.000 0.882 1033 V CB 1.782 33.716 31.823 0.185 0.000 1.002 1033 V HN 0.936 nan 8.190 nan 0.000 0.424 1034 V N 8.315 128.372 119.914 0.239 0.000 2.370 1034 V HA 0.512 4.632 4.120 -0.001 0.000 0.279 1034 V C 0.048 176.262 176.094 0.199 0.000 1.029 1034 V CA -0.368 62.104 62.300 0.287 0.000 0.870 1034 V CB 1.461 33.451 31.823 0.279 0.000 0.984 1034 V HN 0.770 nan 8.190 nan 0.000 0.451 1035 I N 6.164 126.840 120.570 0.177 0.000 2.389 1035 I HA 0.477 4.647 4.170 -0.001 0.000 0.288 1035 I C -0.677 175.492 176.117 0.086 0.000 0.999 1035 I CA -0.657 60.726 61.300 0.139 0.000 1.129 1035 I CB 1.209 39.277 38.000 0.114 0.000 1.288 1035 I HN 0.493 nan 8.210 nan 0.000 0.444 1036 L N 7.866 129.140 121.223 0.085 0.000 2.305 1036 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 1036 L C -0.753 176.179 176.870 0.103 0.000 1.085 1036 L CA -0.668 54.169 54.840 -0.005 0.000 0.813 1036 L CB 1.338 43.349 42.059 -0.081 0.000 1.157 1036 L HN 0.342 nan 8.230 nan 0.000 0.436 1037 V N 1.639 121.562 119.914 0.015 0.000 2.577 1037 V HA 0.312 4.431 4.120 -0.001 0.000 0.303 1037 V C 0.531 176.670 176.094 0.075 0.000 1.042 1037 V CA -0.316 62.033 62.300 0.082 0.000 0.872 1037 V CB 1.670 33.494 31.823 0.001 0.000 0.998 1037 V HN 0.921 nan 8.190 nan 0.000 0.423 1038 T N -1.167 113.512 114.554 0.208 0.000 2.975 1038 T HA 0.286 4.635 4.350 -0.001 0.000 0.261 1038 T C 0.018 174.970 174.700 0.420 0.000 0.984 1038 T CA 0.206 62.487 62.100 0.302 0.000 0.911 1038 T CB 0.458 69.507 68.868 0.302 0.000 1.127 1038 T HN 0.562 nan 8.240 nan 0.000 0.514 1039 D N 0.870 121.461 120.400 0.318 0.000 2.592 1039 D HA 0.506 5.145 4.640 -0.001 0.000 0.263 1039 D C -0.573 175.847 176.300 0.201 0.000 1.132 1039 D CA -0.590 53.554 54.000 0.239 0.000 0.996 1039 D CB 2.430 43.328 40.800 0.163 0.000 1.442 1039 D HN 0.181 nan 8.370 nan 0.000 0.486 1040 V N -0.115 119.879 119.914 0.134 0.000 2.686 1040 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 1040 V C 0.377 176.516 176.094 0.075 0.000 1.055 1040 V CA -0.605 61.757 62.300 0.103 0.000 1.050 1040 V CB 1.166 33.025 31.823 0.061 0.000 0.984 1040 V HN 0.464 nan 8.190 nan 0.000 0.482 1041 S N 2.707 118.440 115.700 0.055 0.000 2.510 1041 S HA 0.205 4.675 4.470 -0.001 0.000 0.279 1041 S C 1.042 175.650 174.600 0.013 0.000 1.284 1041 S CA -0.187 58.025 58.200 0.019 0.000 1.059 1041 S CB 1.046 64.239 63.200 -0.013 0.000 0.901 1041 S HN 1.658 nan 8.310 nan 0.000 0.491 1042 V N 1.944 121.864 119.914 0.010 0.000 2.667 1042 V HA 0.123 4.242 4.120 -0.001 0.000 0.252 1042 V C 0.593 176.687 176.094 -0.001 0.000 1.065 1042 V CA 1.078 63.381 62.300 0.006 0.000 1.083 1042 V CB -0.888 30.940 31.823 0.007 0.000 0.692 1042 V HN 0.862 nan 8.190 nan 0.000 0.468 1043 D N 0.160 120.554 120.400 -0.009 0.000 2.326 1043 D HA 0.406 5.046 4.640 -0.001 0.000 0.248 1043 D C -0.023 176.269 176.300 -0.012 0.000 1.001 1043 D CA -0.446 53.547 54.000 -0.011 0.000 0.961 1043 D CB 1.541 42.333 40.800 -0.015 0.000 1.183 1043 D HN 0.143 nan 8.370 nan 0.000 0.502 1044 S N -0.937 114.759 115.700 -0.008 0.000 2.572 1044 S HA 0.250 4.719 4.470 -0.001 0.000 0.279 1044 S C 0.937 175.529 174.600 -0.012 0.000 1.341 1044 S CA -0.255 57.941 58.200 -0.006 0.000 1.043 1044 S CB 0.339 63.538 63.200 -0.002 0.000 0.887 1044 S HN 0.630 nan 8.310 nan 0.000 0.516 1045 V N 1.215 121.123 119.914 -0.011 0.000 3.380 1045 V HA 0.356 4.476 4.120 -0.001 0.000 0.307 1045 V C 0.854 176.944 176.094 -0.007 0.000 1.434 1045 V CA 0.305 62.595 62.300 -0.016 0.000 1.075 1045 V CB -0.346 31.464 31.823 -0.021 0.000 0.954 1045 V HN 0.686 nan 8.190 nan 0.000 0.444 1046 D N 2.698 123.097 120.400 -0.003 0.000 2.084 1046 D HA -0.024 4.616 4.640 -0.001 0.000 0.194 1046 D C 2.348 178.648 176.300 0.000 0.000 0.990 1046 D CA 2.101 56.101 54.000 -0.001 0.000 0.826 1046 D CB -0.170 40.630 40.800 0.001 0.000 0.971 1046 D HN 0.533 nan 8.370 nan 0.000 0.453 1047 A N 0.980 123.801 122.820 0.001 0.000 1.865 1047 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 1047 A C 2.277 179.865 177.584 0.006 0.000 1.191 1047 A CA 2.348 54.388 52.037 0.004 0.000 0.623 1047 A CB -1.167 17.837 19.000 0.006 0.000 0.826 1047 A HN 0.244 nan 8.150 nan 0.000 0.444 1048 A N -0.231 122.593 122.820 0.006 0.000 1.883 1048 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 1048 A C 2.544 180.133 177.584 0.008 0.000 1.186 1048 A CA 2.405 54.448 52.037 0.010 0.000 0.624 1048 A CB -1.160 17.844 19.000 0.006 0.000 0.822 1048 A HN 1.187 nan 8.150 nan 0.000 0.444 1049 A N -0.280 122.540 122.820 0.000 0.000 1.940 1049 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 1049 A C 1.840 179.422 177.584 -0.003 0.000 1.176 1049 A CA 2.294 54.329 52.037 -0.004 0.000 0.631 1049 A CB -0.726 18.269 19.000 -0.008 0.000 0.814 1049 A HN 0.587 nan 8.150 nan 0.000 0.446 1050 D N -0.607 119.792 120.400 -0.001 0.000 2.149 1050 D HA 0.050 4.689 4.640 -0.001 0.000 0.201 1050 D C 2.002 178.304 176.300 0.003 0.000 0.972 1050 D CA 1.318 55.318 54.000 -0.000 0.000 0.835 1050 D CB -0.172 40.628 40.800 0.001 0.000 0.966 1050 D HN 0.334 nan 8.370 nan 0.000 0.476 1051 A N 0.334 123.159 122.820 0.008 0.000 1.972 1051 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 1051 A C 2.304 179.897 177.584 0.015 0.000 1.169 1051 A CA 1.877 53.922 52.037 0.013 0.000 0.635 1051 A CB -0.869 18.142 19.000 0.018 0.000 0.810 1051 A HN 0.316 nan 8.150 nan 0.000 0.446 1052 A N -0.120 122.709 122.820 0.015 0.000 1.873 1052 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 1052 A C 2.251 179.838 177.584 0.005 0.000 1.186 1052 A CA 1.624 53.671 52.037 0.017 0.000 0.616 1052 A CB -0.524 18.484 19.000 0.014 0.000 0.823 1052 A HN 0.560 nan 8.150 nan 0.000 0.442 1053 R N 0.516 121.014 120.500 -0.005 0.000 2.080 1053 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 1053 R C 2.408 178.705 176.300 -0.005 0.000 1.137 1053 R CA 2.381 58.475 56.100 -0.011 0.000 0.943 1053 R CB -0.430 29.862 30.300 -0.013 0.000 0.846 1053 R HN 0.619 nan 8.270 nan 0.000 0.431 1054 S N 0.247 115.947 115.700 -0.001 0.000 2.419 1054 S HA -0.057 4.413 4.470 -0.001 0.000 0.233 1054 S C 1.386 175.987 174.600 0.002 0.000 1.016 1054 S CA 1.100 59.300 58.200 0.000 0.000 0.974 1054 S CB -0.258 62.943 63.200 0.002 0.000 0.786 1054 S HN 0.407 nan 8.310 nan 0.000 0.492 1055 N N 1.557 120.260 118.700 0.006 0.000 2.322 1055 N HA 0.135 4.874 4.740 -0.001 0.000 0.194 1055 N C -0.468 175.047 175.510 0.008 0.000 1.126 1055 N CA 0.083 53.138 53.050 0.009 0.000 0.845 1055 N CB -0.026 38.472 38.487 0.017 0.000 0.976 1055 N HN 0.455 nan 8.380 nan 0.000 0.475 1056 R N -0.674 119.829 120.500 0.004 0.000 3.531 1056 R HA -0.110 4.230 4.340 -0.001 0.000 0.280 1056 R C -0.806 175.501 176.300 0.012 0.000 1.130 1056 R CA 0.199 56.300 56.100 0.003 0.000 0.757 1056 R CB -2.594 27.707 30.300 0.001 0.000 1.218 1056 R HN -0.077 nan 8.270 nan 0.000 0.454 1057 V N 1.683 121.607 119.914 0.017 0.000 2.334 1057 V HA 0.131 4.250 4.120 -0.001 0.000 0.267 1057 V C 0.931 177.027 176.094 0.004 0.000 1.040 1057 V CA -0.145 62.176 62.300 0.035 0.000 0.866 1057 V CB 1.708 33.565 31.823 0.057 0.000 1.019 1057 V HN 0.163 nan 8.190 nan 0.000 0.468 1058 T N 5.264 119.818 114.554 -0.000 0.000 2.799 1058 T HA 0.302 4.652 4.350 -0.001 0.000 0.296 1058 T C 0.072 174.669 174.700 -0.172 0.000 0.947 1058 T CA -0.020 62.009 62.100 -0.119 0.000 1.141 1058 T CB 0.840 69.653 68.868 -0.092 0.000 0.891 1058 T HN 0.355 nan 8.240 nan 0.000 0.533 1059 V N 4.771 124.517 119.914 -0.280 0.000 2.427 1059 V HA 0.446 4.566 4.120 -0.001 0.000 0.286 1059 V C -0.505 175.359 176.094 -0.384 0.000 1.034 1059 V CA -0.752 61.437 62.300 -0.185 0.000 0.893 1059 V CB 0.921 32.699 31.823 -0.075 0.000 0.982 1059 V HN 0.795 nan 8.190 nan 0.000 0.452 1060 F N 5.752 125.753 119.950 0.084 0.000 2.359 1060 F HA 0.454 4.981 4.527 -0.001 0.000 0.370 1060 F C -2.386 173.472 175.800 0.096 0.000 1.077 1060 F CA -2.379 55.687 58.000 0.111 0.000 1.136 1060 F CB 1.439 40.541 39.000 0.171 0.000 1.387 1060 F HN 0.327 nan 8.300 nan 0.000 0.468 1061 P HA 0.268 nan 4.420 nan 0.000 0.281 1061 P C -0.391 176.927 177.300 0.029 0.000 1.252 1061 P CA -0.040 63.099 63.100 0.065 0.000 0.778 1061 P CB 1.080 32.784 31.700 0.006 0.000 0.895 1062 I N 2.728 123.265 120.570 -0.055 0.000 2.437 1062 I HA 0.327 4.496 4.170 -0.001 0.000 0.279 1062 I C 0.794 176.737 176.117 -0.289 0.000 1.028 1062 I CA -0.580 60.627 61.300 -0.156 0.000 1.142 1062 I CB 1.520 39.388 38.000 -0.221 0.000 1.266 1062 I HN 0.345 nan 8.210 nan 0.000 0.461 1063 G N 7.466 115.990 108.800 -0.460 0.000 2.358 1063 G HA2 0.549 4.509 3.960 -0.001 0.000 0.273 1063 G HA3 0.549 4.509 3.960 -0.001 0.000 0.273 1063 G C -0.385 174.238 174.900 -0.461 0.000 1.215 1063 G CA -0.213 44.298 45.100 -0.982 0.000 0.910 1063 G HN 0.533 nan 8.290 nan 0.000 0.467 1064 I N 2.695 123.136 120.570 -0.216 0.000 2.362 1064 I HA 0.560 4.730 4.170 -0.001 0.000 0.289 1064 I C 0.975 177.184 176.117 0.153 0.000 0.994 1064 I CA 0.270 61.551 61.300 -0.032 0.000 1.158 1064 I CB 1.377 39.319 38.000 -0.097 0.000 1.315 1064 I HN 0.911 nan 8.210 nan 0.000 0.451 1065 G N 5.831 114.712 108.800 0.134 0.000 2.488 1065 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.237 1065 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.237 1065 G C -0.260 174.750 174.900 0.185 0.000 1.209 1065 G CA 0.305 45.482 45.100 0.128 0.000 0.929 1065 G HN 0.847 nan 8.290 nan 0.000 0.578 1066 D N -1.579 118.893 120.400 0.120 0.000 2.651 1066 D HA 0.321 4.961 4.640 -0.001 0.000 0.280 1066 D C 1.119 177.372 176.300 -0.079 0.000 1.496 1066 D CA -0.087 53.865 54.000 -0.079 0.000 0.792 1066 D CB 0.238 41.020 40.800 -0.031 0.000 1.144 1066 D HN 0.528 nan 8.370 nan 0.000 0.470 1067 R N 0.293 120.846 120.500 0.089 0.000 2.432 1067 R HA 0.197 4.537 4.340 -0.001 0.000 0.260 1067 R C -0.486 175.881 176.300 0.111 0.000 0.935 1067 R CA -0.264 55.902 56.100 0.111 0.000 1.080 1067 R CB -0.140 30.304 30.300 0.239 0.000 1.155 1067 R HN 0.269 nan 8.270 nan 0.000 0.531 1068 Y N -2.099 118.265 120.300 0.107 0.000 2.453 1068 Y HA 0.539 5.088 4.550 -0.000 0.000 0.326 1068 Y C -0.480 175.453 175.900 0.055 0.000 1.186 1068 Y CA -2.246 55.904 58.100 0.083 0.000 1.200 1068 Y CB 0.607 39.116 38.460 0.083 0.000 1.247 1068 Y HN -0.187 nan 8.280 nan 0.000 0.482 1069 D N 1.627 122.174 120.400 0.245 0.000 2.347 1069 D HA 0.302 4.942 4.640 -0.001 0.000 0.235 1069 D C 0.803 177.253 176.300 0.250 0.000 1.149 1069 D CA 0.129 54.213 54.000 0.140 0.000 0.850 1069 D CB 1.640 42.496 40.800 0.094 0.000 1.061 1069 D HN 0.863 nan 8.370 nan 0.000 0.487 1070 A N 4.200 127.128 122.820 0.179 0.000 1.940 1070 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 1070 A C 2.087 179.755 177.584 0.140 0.000 1.176 1070 A CA 2.031 54.203 52.037 0.225 0.000 0.631 1070 A CB -0.567 18.511 19.000 0.129 0.000 0.814 1070 A HN 0.658 nan 8.150 nan 0.000 0.446 1071 A N -0.611 122.263 122.820 0.090 0.000 1.877 1071 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 1071 A C 2.123 179.742 177.584 0.058 0.000 1.186 1071 A CA 1.663 53.736 52.037 0.061 0.000 0.620 1071 A CB -0.655 18.370 19.000 0.041 0.000 0.822 1071 A HN 0.664 nan 8.150 nan 0.000 0.443 1072 Q N -0.236 119.605 119.800 0.068 0.000 2.061 1072 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 1072 Q C 2.119 178.145 176.000 0.044 0.000 0.984 1072 Q CA 1.573 57.407 55.803 0.051 0.000 0.846 1072 Q CB -0.468 28.305 28.738 0.058 0.000 0.902 1072 Q HN 0.686 nan 8.270 nan 0.000 0.421 1073 L N 0.262 121.524 121.223 0.065 0.000 2.042 1073 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 1073 L C 2.696 179.580 176.870 0.024 0.000 1.076 1073 L CA 1.341 56.199 54.840 0.031 0.000 0.749 1073 L CB -0.569 41.502 42.059 0.020 0.000 0.893 1073 L HN 0.240 nan 8.230 nan 0.000 0.432 1074 R N 0.734 121.257 120.500 0.039 0.000 2.081 1074 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 1074 R C 2.300 178.606 176.300 0.011 0.000 1.131 1074 R CA 1.328 57.444 56.100 0.026 0.000 0.960 1074 R CB -0.141 30.180 30.300 0.034 0.000 0.856 1074 R HN 0.309 nan 8.270 nan 0.000 0.436 1075 I N 0.804 121.382 120.570 0.013 0.000 2.202 1075 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 1075 I C 2.210 178.324 176.117 -0.006 0.000 1.091 1075 I CA 1.102 62.405 61.300 0.004 0.000 1.368 1075 I CB -0.250 37.755 38.000 0.008 0.000 1.058 1075 I HN 0.215 nan 8.210 nan 0.000 0.410 1076 L N 0.712 121.932 121.223 -0.005 0.000 2.081 1076 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 1076 L C 2.722 179.574 176.870 -0.030 0.000 1.080 1076 L CA 1.512 56.343 54.840 -0.014 0.000 0.754 1076 L CB -0.713 41.339 42.059 -0.011 0.000 0.893 1076 L HN 0.274 nan 8.230 nan 0.000 0.433 1077 A N -0.482 122.316 122.820 -0.036 0.000 2.119 1077 A HA 0.254 4.574 4.320 -0.001 0.000 0.217 1077 A C 1.435 178.976 177.584 -0.071 0.000 1.153 1077 A CA 0.890 52.884 52.037 -0.072 0.000 0.692 1077 A CB -0.708 18.256 19.000 -0.059 0.000 0.799 1077 A HN 0.523 nan 8.150 nan 0.000 0.458 1078 G N -1.292 107.483 108.800 -0.041 0.000 2.752 1078 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.234 1078 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.234 1078 G C -1.101 173.781 174.900 -0.031 0.000 1.367 1078 G CA -0.199 44.880 45.100 -0.034 0.000 0.879 1078 G HN 0.136 nan 8.290 nan 0.000 0.563 1079 P HA -0.155 nan 4.420 nan 0.000 0.219 1079 P C 1.998 179.286 177.300 -0.021 0.000 1.147 1079 P CA 2.896 65.985 63.100 -0.018 0.000 0.821 1079 P CB -0.173 31.517 31.700 -0.017 0.000 0.771 1080 A N -1.451 121.347 122.820 -0.036 0.000 2.172 1080 A HA 0.262 4.582 4.320 -0.001 0.000 0.216 1080 A C 1.561 179.133 177.584 -0.019 0.000 1.154 1080 A CA 1.335 53.349 52.037 -0.037 0.000 0.701 1080 A CB -1.330 17.622 19.000 -0.080 0.000 0.789 1080 A HN 0.353 nan 8.150 nan 0.000 0.465 1081 G N -0.449 108.341 108.800 -0.016 0.000 2.527 1081 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.268 1081 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.268 1081 G C 0.129 175.033 174.900 0.007 0.000 1.175 1081 G CA 0.395 45.495 45.100 0.000 0.000 0.962 1081 G HN 0.295 nan 8.290 nan 0.000 0.560 1082 D N 0.379 120.793 120.400 0.024 0.000 2.328 1082 D HA 0.313 4.952 4.640 -0.001 0.000 0.221 1082 D C 2.153 178.485 176.300 0.054 0.000 1.072 1082 D CA 1.116 55.140 54.000 0.039 0.000 0.850 1082 D CB 0.436 41.265 40.800 0.048 0.000 0.922 1082 D HN 0.378 nan 8.370 nan 0.000 0.516 1083 S N 0.434 116.162 115.700 0.046 0.000 2.419 1083 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 1083 S C 1.444 176.111 174.600 0.112 0.000 1.016 1083 S CA 0.981 59.222 58.200 0.068 0.000 0.974 1083 S CB 0.049 63.279 63.200 0.050 0.000 0.786 1083 S HN 0.155 nan 8.310 nan 0.000 0.492 1084 N N 0.436 119.185 118.700 0.081 0.000 2.254 1084 N HA 0.179 4.919 4.740 -0.001 0.000 0.190 1084 N C -0.351 175.284 175.510 0.207 0.000 1.107 1084 N CA 0.090 53.231 53.050 0.152 0.000 0.869 1084 N CB 0.554 38.917 38.487 -0.207 0.000 0.983 1084 N HN 0.195 nan 8.380 nan 0.000 0.487 1085 V N 1.824 121.808 119.914 0.117 0.000 2.555 1085 V HA 0.187 4.307 4.120 -0.001 0.000 0.286 1085 V C 0.249 176.407 176.094 0.108 0.000 1.044 1085 V CA -0.265 62.091 62.300 0.093 0.000 1.026 1085 V CB 1.611 33.465 31.823 0.052 0.000 0.981 1085 V HN -0.184 nan 8.190 nan 0.000 0.480 1086 V N 5.743 125.702 119.914 0.076 0.000 2.483 1086 V HA 0.445 4.564 4.120 -0.001 0.000 0.297 1086 V C -0.187 175.879 176.094 -0.046 0.000 1.027 1086 V CA -0.974 61.352 62.300 0.043 0.000 0.855 1086 V CB 1.811 33.665 31.823 0.053 0.000 0.995 1086 V HN 0.841 nan 8.190 nan 0.000 0.424 1087 K N 5.565 125.956 120.400 -0.015 0.000 2.274 1087 K HA 0.760 5.080 4.320 -0.001 0.000 0.262 1087 K C -1.348 175.249 176.600 -0.005 0.000 0.961 1087 K CA -0.522 55.762 56.287 -0.005 0.000 0.833 1087 K CB 2.090 34.662 32.500 0.120 0.000 1.102 1087 K HN 0.495 nan 8.250 nan 0.000 0.436 1088 L N 3.475 124.683 121.223 -0.024 0.000 2.356 1088 L HA 0.235 4.574 4.340 -0.001 0.000 0.277 1088 L C 1.267 178.143 176.870 0.010 0.000 0.996 1088 L CA -0.588 54.228 54.840 -0.040 0.000 0.822 1088 L CB 1.918 43.906 42.059 -0.119 0.000 1.256 1088 L HN 0.720 nan 8.230 nan 0.000 0.413 1089 Q N 1.605 121.410 119.800 0.009 0.000 2.435 1089 Q HA 0.068 4.408 4.340 -0.001 0.000 0.207 1089 Q C 0.003 175.993 176.000 -0.016 0.000 0.956 1089 Q CA 0.701 56.517 55.803 0.020 0.000 0.917 1089 Q CB 0.275 29.022 28.738 0.015 0.000 0.997 1089 Q HN 0.552 nan 8.270 nan 0.000 0.497 1090 R N -0.238 120.224 120.500 -0.063 0.000 2.673 1090 R HA 0.290 4.630 4.340 -0.001 0.000 0.281 1090 R C 0.002 176.184 176.300 -0.196 0.000 0.991 1090 R CA -0.491 55.540 56.100 -0.115 0.000 0.896 1090 R CB 1.219 31.460 30.300 -0.098 0.000 1.201 1090 R HN -0.001 nan 8.270 nan 0.000 0.457 1091 I N 1.690 122.066 120.570 -0.324 0.000 2.493 1091 I HA -0.098 4.072 4.170 -0.001 0.000 0.254 1091 I C 0.994 176.904 176.117 -0.346 0.000 1.160 1091 I CA 1.731 62.757 61.300 -0.457 0.000 1.445 1091 I CB 0.148 37.525 38.000 -1.039 0.000 1.086 1091 I HN 0.645 nan 8.210 nan 0.000 0.433 1092 E N 0.478 120.514 120.200 -0.273 0.000 2.418 1092 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 1092 E C 1.386 177.902 176.600 -0.141 0.000 1.026 1092 E CA 0.782 57.070 56.400 -0.187 0.000 0.862 1092 E CB -0.211 29.404 29.700 -0.142 0.000 0.799 1092 E HN 0.506 nan 8.360 nan 0.000 0.518 1093 D N -0.493 119.818 120.400 -0.149 0.000 2.333 1093 D HA -0.028 4.612 4.640 -0.001 0.000 0.208 1093 D C 1.633 177.845 176.300 -0.146 0.000 0.984 1093 D CA 0.022 53.948 54.000 -0.123 0.000 0.873 1093 D CB 0.037 40.771 40.800 -0.111 0.000 0.935 1093 D HN 0.097 nan 8.370 nan 0.000 0.521 1094 L N 2.253 123.361 121.223 -0.191 0.000 1.956 1094 L HA -0.119 4.220 4.340 -0.001 0.000 0.216 1094 L C -0.853 175.953 176.870 -0.108 0.000 1.073 1094 L CA 2.235 56.925 54.840 -0.249 0.000 0.762 1094 L CB -1.594 40.279 42.059 -0.309 0.000 0.889 1094 L HN 0.015 nan 8.230 nan 0.000 0.433 1095 P HA -0.074 nan 4.420 nan 0.000 0.220 1095 P C 0.563 177.884 177.300 0.036 0.000 1.148 1095 P CA 1.053 64.203 63.100 0.082 0.000 0.803 1095 P CB -0.375 31.343 31.700 0.029 0.000 0.782 1099 T N 0.350 114.914 114.554 0.017 0.000 2.778 1099 T HA -0.047 4.303 4.350 -0.001 0.000 0.269 1099 T C 1.173 175.864 174.700 -0.015 0.000 1.050 1099 T CA 1.617 63.712 62.100 -0.008 0.000 1.137 1099 T CB -0.340 68.522 68.868 -0.010 0.000 0.860 1099 T HN 0.358 nan 8.240 nan 0.000 0.468 1100 L N 0.741 121.959 121.223 -0.009 0.000 2.776 1100 L HA 0.464 4.803 4.340 -0.001 0.000 0.165 1100 L C 1.746 178.605 176.870 -0.018 0.000 1.145 1100 L CA -0.495 54.338 54.840 -0.013 0.000 1.230 1100 L CB -0.822 41.232 42.059 -0.008 0.000 2.044 1100 L HN 0.351 nan 8.230 nan 0.000 0.484 1101 G N -0.369 108.421 108.800 -0.017 0.000 2.353 1101 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.239 1101 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.239 1101 G C 0.062 174.934 174.900 -0.047 0.000 1.295 1101 G CA -0.262 44.818 45.100 -0.033 0.000 0.884 1101 G HN 0.619 nan 8.290 nan 0.000 0.537 1102 N N 0.585 119.212 118.700 -0.121 0.000 2.747 1102 N HA -0.003 4.737 4.740 -0.001 0.000 0.252 1102 N C 2.020 177.402 175.510 -0.213 0.000 1.352 1102 N CA 0.597 53.521 53.050 -0.210 0.000 0.960 1102 N CB 0.374 38.630 38.487 -0.385 0.000 1.303 1102 N HN 0.522 nan 8.380 nan 0.000 0.518 1103 S N -0.767 114.911 115.700 -0.036 0.000 2.377 1103 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 1103 S C 1.762 176.421 174.600 0.099 0.000 1.030 1103 S CA 0.149 58.378 58.200 0.049 0.000 0.970 1103 S CB -0.492 62.756 63.200 0.080 0.000 0.830 1103 S HN 0.410 nan 8.310 nan 0.000 0.473 1104 F N 2.775 122.710 119.950 -0.025 0.000 2.146 1104 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 1104 F C 1.889 177.653 175.800 -0.059 0.000 1.096 1104 F CA 0.795 58.784 58.000 -0.018 0.000 1.275 1104 F CB -0.334 38.675 39.000 0.015 0.000 1.008 1104 F HN 0.095 nan 8.300 nan 0.000 0.480 1105 L N -0.322 120.770 121.223 -0.219 0.000 2.093 1105 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 1105 L C 2.339 179.090 176.870 -0.199 0.000 1.085 1105 L CA 1.782 56.415 54.840 -0.344 0.000 0.755 1105 L CB -1.995 39.895 42.059 -0.281 0.000 0.904 1105 L HN 0.340 nan 8.230 nan 0.000 0.435 1106 H N -0.598 118.364 119.070 -0.181 0.000 2.546 1106 H HA -0.111 4.444 4.556 -0.001 0.000 0.277 1106 H C 2.095 177.352 175.328 -0.120 0.000 1.004 1106 H CA 0.293 56.270 56.048 -0.118 0.000 1.231 1106 H CB 0.532 30.260 29.762 -0.057 0.000 1.382 1106 H HN 0.246 nan 8.280 nan 0.000 0.580 1107 K N 0.446 120.793 120.400 -0.088 0.000 2.148 1107 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 1107 K C 1.279 177.808 176.600 -0.118 0.000 1.050 1107 K CA 0.747 56.977 56.287 -0.095 0.000 0.942 1107 K CB 0.298 32.670 32.500 -0.212 0.000 0.724 1107 K HN 0.108 nan 8.250 nan 0.000 0.446 1108 L N -0.127 120.884 121.223 -0.353 0.000 2.253 1108 L HA 0.050 4.390 4.340 -0.001 0.000 0.205 1108 L C 1.302 178.165 176.870 -0.011 0.000 1.078 1108 L CA 0.559 55.276 54.840 -0.204 0.000 0.805 1108 L CB -0.326 41.511 42.059 -0.369 0.000 0.963 1108 L HN 0.149 nan 8.230 nan 0.000 0.459 1109 c N -0.985 117.589 118.600 -0.043 0.000 2.638 1109 c HA 0.471 5.041 4.570 -0.001 0.000 0.348 1109 c C 1.531 175.595 174.090 -0.044 0.000 1.860 1109 c CA -0.765 55.558 56.329 -0.010 0.000 1.955 1109 c CB 0.929 43.456 42.510 0.027 0.000 1.922 1109 c HN 0.555 nan 8.230 nan 0.000 0.519 1110 S N 0.000 115.650 115.700 -0.084 0.000 2.498 1110 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1110 S CA 0.000 58.115 58.200 -0.141 0.000 1.107 1110 S CB 0.000 63.117 63.200 -0.138 0.000 0.593 1110 S HN 0.000 nan 8.310 nan 0.000 0.517