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 3nni_1_A DATA FIRST_RESID 918 DATA SEQUENCE TEKIICRDVA RGYENVPIPC VNGVDGEPCP EDYKYISENC ETSTMNIDRN DATA SEQUENCE ITHLQHCTCV DDCSSSNCLC GQLSIRCWYD KDGRLLQEFN KIEPPLIFEC DATA SEQUENCE NQACSCWRNC KNRVVQSGIK VRLQLYRTAK MGWGVRALQT IPQGTFICEY DATA SEQUENCE VGELISDAEA DVREDDSYLF DLDXXXXXVY CIDARYYGNI SRFINHLCDP DATA SEQUENCE NIIPVRVFML HQDLRFPRIA FFSSRDIRTG EELGFDYGDR FWDIKSXYFT DATA SEQUENCE CQCGSEKCKH SAEAIALEQS 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 918 T HA 0.000 nan 4.350 nan 0.000 0.228 918 T C 0.000 174.709 174.700 0.015 0.000 1.109 918 T CA 0.000 62.106 62.100 0.010 0.000 1.349 918 T CB 0.000 68.873 68.868 0.009 0.000 0.612 919 E N 1.126 121.338 120.200 0.020 0.000 2.331 919 E HA 0.650 4.997 4.350 -0.004 0.000 0.272 919 E C -0.173 176.447 176.600 0.032 0.000 1.036 919 E CA -0.337 56.081 56.400 0.031 0.000 0.864 919 E CB 0.673 30.393 29.700 0.033 0.000 1.035 919 E HN 0.937 nan 8.360 nan 0.000 0.408 920 K N 1.554 121.981 120.400 0.044 0.000 2.469 920 K HA 0.642 4.959 4.320 -0.004 0.000 0.254 920 K C -0.368 176.265 176.600 0.054 0.000 0.939 920 K CA 0.032 56.344 56.287 0.042 0.000 0.812 920 K CB 1.085 33.607 32.500 0.037 0.000 1.301 920 K HN 0.570 nan 8.250 nan 0.000 0.433 921 I N 2.901 123.495 120.570 0.040 0.000 2.347 921 I HA 0.459 4.627 4.170 -0.004 0.000 0.294 921 I C 1.028 177.164 176.117 0.032 0.000 1.090 921 I CA -0.474 60.849 61.300 0.037 0.000 1.314 921 I CB -0.960 37.053 38.000 0.021 0.000 1.423 921 I HN 0.695 nan 8.210 nan 0.000 0.503 922 I N 3.767 124.362 120.570 0.042 0.000 2.406 922 I HA 0.078 4.246 4.170 -0.004 0.000 0.249 922 I C 1.124 177.241 176.117 -0.001 0.000 1.122 922 I CA 0.941 62.259 61.300 0.031 0.000 1.431 922 I CB -0.142 37.890 38.000 0.055 0.000 1.087 922 I HN 0.689 nan 8.210 nan 0.000 0.424 923 C N 1.683 120.972 119.300 -0.018 0.000 2.535 923 C HA 0.351 4.808 4.460 -0.004 0.000 0.319 923 C C 1.754 176.724 174.990 -0.033 0.000 1.171 923 C CA -0.890 58.107 59.018 -0.036 0.000 1.394 923 C CB 1.355 29.056 27.740 -0.065 0.000 1.990 923 C HN 0.521 nan 8.230 nan 0.000 0.466 924 R N 1.973 122.454 120.500 -0.032 0.000 2.153 924 R HA 0.140 4.477 4.340 -0.004 0.000 0.218 924 R C -0.489 175.786 176.300 -0.042 0.000 1.072 924 R CA 1.056 57.138 56.100 -0.029 0.000 0.990 924 R CB 0.089 30.374 30.300 -0.025 0.000 0.889 924 R HN 0.635 nan 8.270 nan 0.000 0.452 925 D N 0.230 120.594 120.400 -0.061 0.000 2.419 925 D HA 0.006 4.643 4.640 -0.004 0.000 0.219 925 D C 0.622 176.845 176.300 -0.129 0.000 1.349 925 D CA -0.459 53.488 54.000 -0.088 0.000 0.964 925 D CB 2.168 42.919 40.800 -0.081 0.000 1.463 925 D HN -0.074 nan 8.370 nan 0.000 0.573 926 V N 1.981 121.799 119.914 -0.159 0.000 2.970 926 V HA 0.190 4.307 4.120 -0.004 0.000 0.260 926 V C 1.573 177.376 176.094 -0.486 0.000 1.100 926 V CA 1.603 63.794 62.300 -0.180 0.000 1.122 926 V CB -0.426 31.373 31.823 -0.041 0.000 0.721 926 V HN 0.487 nan 8.190 nan 0.000 0.483 927 A N -0.133 122.292 122.820 -0.658 0.000 2.275 927 A HA 0.292 4.610 4.320 -0.004 0.000 0.212 927 A C 1.365 178.808 177.584 -0.235 0.000 1.201 927 A CA 0.103 51.569 52.037 -0.952 0.000 0.843 927 A CB -0.422 18.184 19.000 -0.657 0.000 0.873 927 A HN 0.614 nan 8.150 nan 0.000 0.492 928 R N -1.593 118.828 120.500 -0.131 0.000 3.405 928 R HA -0.241 4.096 4.340 -0.004 0.000 0.258 928 R C 1.036 177.323 176.300 -0.023 0.000 1.030 928 R CA 0.455 56.546 56.100 -0.015 0.000 0.691 928 R CB -2.569 27.773 30.300 0.070 0.000 1.093 928 R HN 1.507 nan 8.270 nan 0.000 0.448 929 G N -1.570 107.195 108.800 -0.058 0.000 2.162 929 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.260 929 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.260 929 G C 0.478 175.310 174.900 -0.113 0.000 0.976 929 G CA 0.598 45.641 45.100 -0.094 0.000 0.655 929 G HN 0.522 nan 8.290 nan 0.000 0.533 930 Y N 0.820 121.103 120.300 -0.029 0.000 2.373 930 Y HA 0.150 4.697 4.550 -0.005 0.000 0.293 930 Y C 1.914 177.840 175.900 0.043 0.000 1.129 930 Y CA 1.344 59.459 58.100 0.025 0.000 1.226 930 Y CB 0.297 38.806 38.460 0.082 0.000 1.000 930 Y HN 0.287 nan 8.280 nan 0.000 0.549 931 E N -0.224 120.071 120.200 0.158 0.000 2.280 931 E HA 0.076 4.423 4.350 -0.004 0.000 0.261 931 E C 0.450 177.090 176.600 0.066 0.000 1.088 931 E CA -0.280 56.195 56.400 0.126 0.000 0.915 931 E CB 0.456 30.230 29.700 0.122 0.000 1.141 931 E HN 0.187 nan 8.360 nan 0.000 0.433 932 N N -0.284 118.455 118.700 0.066 0.000 2.244 932 N HA -0.065 4.673 4.740 -0.004 0.000 0.183 932 N C 0.644 176.170 175.510 0.027 0.000 1.016 932 N CA 0.784 53.859 53.050 0.042 0.000 0.866 932 N CB 0.073 38.591 38.487 0.051 0.000 0.980 932 N HN 0.315 nan 8.380 nan 0.000 0.430 933 V N -1.436 118.495 119.914 0.029 0.000 2.769 933 V HA 0.597 4.714 4.120 -0.004 0.000 0.312 933 V C -2.644 173.452 176.094 0.004 0.000 1.061 933 V CA -2.407 59.903 62.300 0.015 0.000 0.931 933 V CB 2.106 33.940 31.823 0.018 0.000 1.010 933 V HN -0.145 nan 8.190 nan 0.000 0.433 934 P HA 0.429 nan 4.420 nan 0.000 0.271 934 P C -0.667 176.621 177.300 -0.021 0.000 1.216 934 P CA 0.040 63.124 63.100 -0.026 0.000 0.776 934 P CB 0.859 32.542 31.700 -0.027 0.000 0.881 935 I N 4.407 124.954 120.570 -0.039 0.000 2.503 935 I HA 0.258 4.425 4.170 -0.004 0.000 0.277 935 I C -2.021 174.075 176.117 -0.035 0.000 1.078 935 I CA -2.495 58.793 61.300 -0.020 0.000 1.184 935 I CB 1.336 39.342 38.000 0.010 0.000 1.353 935 I HN 0.135 nan 8.210 nan 0.000 0.490 936 P HA 0.065 nan 4.420 nan 0.000 0.274 936 P C -0.746 176.541 177.300 -0.022 0.000 1.246 936 P CA -0.440 62.645 63.100 -0.024 0.000 0.795 936 P CB 1.590 33.285 31.700 -0.008 0.000 1.006 937 C N 2.451 121.733 119.300 -0.031 0.000 2.369 937 C HA 0.670 5.127 4.460 -0.004 0.000 0.322 937 C C -0.160 174.866 174.990 0.060 0.000 1.258 937 C CA -0.247 58.750 59.018 -0.034 0.000 1.487 937 C CB -0.310 27.329 27.740 -0.170 0.000 2.165 937 C HN 0.483 nan 8.230 nan 0.000 0.483 938 V N 4.454 124.466 119.914 0.164 0.000 3.001 938 V HA 0.773 4.891 4.120 -0.004 0.000 0.314 938 V C -1.033 175.227 176.094 0.276 0.000 1.099 938 V CA -0.454 61.955 62.300 0.181 0.000 0.989 938 V CB 2.118 34.017 31.823 0.126 0.000 1.040 938 V HN 0.869 nan 8.190 nan 0.000 0.434 939 N N 1.326 120.135 118.700 0.182 0.000 2.425 939 N HA 0.654 5.392 4.740 -0.004 0.000 0.289 939 N C -0.115 175.430 175.510 0.058 0.000 1.074 939 N CA 0.303 53.420 53.050 0.112 0.000 0.905 939 N CB 2.256 40.812 38.487 0.116 0.000 1.586 939 N HN 1.235 nan 8.380 nan 0.000 0.490 940 G N 0.880 109.699 108.800 0.031 0.000 4.299 940 G HA2 0.255 4.212 3.960 -0.004 0.000 0.290 940 G HA3 0.255 4.212 3.960 -0.004 0.000 0.290 940 G C 0.403 175.298 174.900 -0.007 0.000 1.019 940 G CA -0.002 45.109 45.100 0.019 0.000 0.790 940 G HN 0.389 nan 8.290 nan 0.000 0.452 941 V N 0.347 120.233 119.914 -0.046 0.000 2.854 941 V HA 0.245 4.362 4.120 -0.004 0.000 0.236 941 V C 0.745 176.795 176.094 -0.073 0.000 1.157 941 V CA 1.521 63.778 62.300 -0.072 0.000 1.187 941 V CB 0.823 32.569 31.823 -0.127 0.000 0.949 941 V HN 0.487 nan 8.190 nan 0.000 0.488 942 D N -1.640 118.707 120.400 -0.088 0.000 2.867 942 D HA 0.417 5.054 4.640 -0.004 0.000 0.308 942 D C 0.712 176.991 176.300 -0.035 0.000 1.202 942 D CA 0.236 54.198 54.000 -0.064 0.000 1.035 942 D CB 0.816 41.566 40.800 -0.084 0.000 1.427 942 D HN 0.026 nan 8.370 nan 0.000 0.570 943 G N -1.314 107.477 108.800 -0.015 0.000 3.284 943 G HA2 0.137 4.095 3.960 -0.004 0.000 0.236 943 G HA3 0.137 4.095 3.960 -0.004 0.000 0.236 943 G C 0.048 174.970 174.900 0.037 0.000 1.158 943 G CA -0.197 44.911 45.100 0.013 0.000 0.774 943 G HN 0.379 nan 8.290 nan 0.000 0.545 944 E N 2.298 122.517 120.200 0.031 0.000 2.351 944 E HA 0.224 4.571 4.350 -0.004 0.000 0.266 944 E C -1.653 175.071 176.600 0.207 0.000 1.031 944 E CA -1.582 54.874 56.400 0.094 0.000 0.911 944 E CB 1.069 30.791 29.700 0.036 0.000 0.986 944 E HN 0.146 nan 8.360 nan 0.000 0.446 945 P HA 0.044 nan 4.420 nan 0.000 0.289 945 P C -0.280 177.165 177.300 0.242 0.000 1.299 945 P CA -0.705 62.509 63.100 0.190 0.000 0.766 945 P CB 0.573 32.336 31.700 0.104 0.000 1.226 946 C N 1.394 120.732 119.300 0.064 0.000 2.634 946 C HA 0.176 4.634 4.460 -0.004 0.000 0.418 946 C C -1.981 172.924 174.990 -0.141 0.000 1.373 946 C CA -0.903 58.013 59.018 -0.169 0.000 1.756 946 C CB -1.593 26.061 27.740 -0.143 0.000 2.589 946 C HN 0.375 nan 8.230 nan 0.000 0.602 947 P HA 0.187 nan 4.420 nan 0.000 0.266 947 P C -0.365 176.998 177.300 0.105 0.000 1.195 947 P CA 0.615 63.701 63.100 -0.024 0.000 0.768 947 P CB 0.296 31.968 31.700 -0.047 0.000 0.838 948 E N 0.334 120.594 120.200 0.100 0.000 2.921 948 E HA 0.014 4.362 4.350 -0.004 0.000 0.203 948 E C 0.162 176.770 176.600 0.014 0.000 0.975 948 E CA 0.046 56.449 56.400 0.005 0.000 1.225 948 E CB 0.152 29.837 29.700 -0.025 0.000 1.048 948 E HN 0.337 nan 8.360 nan 0.000 0.477 949 D N 0.083 120.555 120.400 0.120 0.000 2.340 949 D HA -0.005 4.632 4.640 -0.004 0.000 0.220 949 D C -0.215 176.132 176.300 0.078 0.000 1.039 949 D CA 0.432 54.484 54.000 0.088 0.000 0.866 949 D CB 0.381 41.237 40.800 0.095 0.000 0.913 949 D HN 0.315 nan 8.370 nan 0.000 0.523 950 Y N -1.546 118.687 120.300 -0.113 0.000 2.665 950 Y HA 0.649 5.196 4.550 -0.003 0.000 0.336 950 Y C -0.836 174.975 175.900 -0.148 0.000 1.085 950 Y CA -1.574 56.414 58.100 -0.187 0.000 1.096 950 Y CB 0.921 39.218 38.460 -0.272 0.000 1.301 950 Y HN -0.402 nan 8.280 nan 0.000 0.493 951 K N 1.404 121.561 120.400 -0.405 0.000 2.358 951 K HA 0.304 4.621 4.320 -0.004 0.000 0.260 951 K C -2.085 174.417 176.600 -0.162 0.000 0.956 951 K CA -0.694 55.376 56.287 -0.362 0.000 0.834 951 K CB 0.522 32.878 32.500 -0.240 0.000 1.102 951 K HN 0.734 nan 8.250 nan 0.000 0.431 952 Y N 5.938 126.059 120.300 -0.297 0.000 2.544 952 Y HA 0.263 4.810 4.550 -0.005 0.000 0.330 952 Y C -0.073 175.784 175.900 -0.071 0.000 1.136 952 Y CA 0.128 58.217 58.100 -0.019 0.000 1.417 952 Y CB 0.319 38.783 38.460 0.008 0.000 1.229 952 Y HN 0.550 nan 8.280 nan 0.000 0.532 953 I N 1.840 122.264 120.570 -0.245 0.000 2.582 953 I HA 0.401 4.568 4.170 -0.004 0.000 0.292 953 I C 0.379 176.353 176.117 -0.237 0.000 1.066 953 I CA -0.602 60.580 61.300 -0.198 0.000 1.053 953 I CB 2.319 40.240 38.000 -0.133 0.000 1.241 953 I HN 0.529 nan 8.210 nan 0.000 0.421 954 S N 2.450 118.101 115.700 -0.081 0.000 2.446 954 S HA 0.213 4.680 4.470 -0.004 0.000 0.225 954 S C 0.434 175.027 174.600 -0.011 0.000 1.016 954 S CA 0.222 58.457 58.200 0.058 0.000 0.943 954 S CB -0.346 62.967 63.200 0.189 0.000 0.786 954 S HN 0.809 nan 8.310 nan 0.000 0.508 955 E N 1.042 121.207 120.200 -0.058 0.000 2.312 955 E HA 0.410 4.758 4.350 -0.004 0.000 0.267 955 E C -1.151 175.394 176.600 -0.092 0.000 0.894 955 E CA -1.097 55.268 56.400 -0.057 0.000 0.773 955 E CB 0.867 30.548 29.700 -0.032 0.000 1.241 955 E HN 0.068 nan 8.360 nan 0.000 0.432 956 N N 0.826 119.476 118.700 -0.084 0.000 2.345 956 N HA 0.007 4.744 4.740 -0.004 0.000 0.243 956 N C -0.259 175.182 175.510 -0.115 0.000 1.246 956 N CA 0.199 53.195 53.050 -0.090 0.000 0.863 956 N CB 0.208 38.657 38.487 -0.063 0.000 1.096 956 N HN 0.517 nan 8.380 nan 0.000 0.446 957 C N -0.360 118.854 119.300 -0.143 0.000 2.771 957 C HA 0.717 5.174 4.460 -0.004 0.000 0.333 957 C C -0.252 174.628 174.990 -0.183 0.000 1.267 957 C CA -0.870 58.026 59.018 -0.203 0.000 1.721 957 C CB 1.142 28.675 27.740 -0.344 0.000 2.222 957 C HN 0.659 nan 8.230 nan 0.000 0.485 958 E N -0.103 119.979 120.200 -0.196 0.000 2.248 958 E HA 0.476 4.823 4.350 -0.004 0.000 0.267 958 E C -0.038 176.472 176.600 -0.149 0.000 0.877 958 E CA -0.181 56.130 56.400 -0.148 0.000 0.759 958 E CB 2.244 31.858 29.700 -0.143 0.000 1.182 958 E HN 0.867 nan 8.360 nan 0.000 0.418 959 T N -2.045 112.456 114.554 -0.088 0.000 3.044 959 T HA 0.187 4.535 4.350 -0.004 0.000 0.260 959 T C 0.246 174.932 174.700 -0.023 0.000 1.019 959 T CA -0.320 61.743 62.100 -0.060 0.000 0.921 959 T CB 0.060 68.920 68.868 -0.015 0.000 1.053 959 T HN 0.337 nan 8.240 nan 0.000 0.533 960 S N 0.084 115.773 115.700 -0.018 0.000 2.567 960 S HA 0.448 4.915 4.470 -0.004 0.000 0.270 960 S C -0.798 173.796 174.600 -0.009 0.000 1.152 960 S CA -0.938 57.262 58.200 0.000 0.000 0.835 960 S CB 0.899 64.118 63.200 0.032 0.000 1.115 960 S HN 0.101 nan 8.310 nan 0.000 0.459 961 T N 3.279 117.830 114.554 -0.004 0.000 2.793 961 T HA 0.166 4.513 4.350 -0.004 0.000 0.289 961 T C 0.805 175.509 174.700 0.006 0.000 0.956 961 T CA -0.107 61.983 62.100 -0.016 0.000 1.177 961 T CB -0.085 68.780 68.868 -0.004 0.000 0.897 961 T HN 0.569 nan 8.240 nan 0.000 0.533 962 M N 2.046 121.610 119.600 -0.060 0.000 2.382 962 M HA 0.195 4.672 4.480 -0.004 0.000 0.247 962 M C 1.043 177.303 176.300 -0.065 0.000 1.104 962 M CA -0.124 55.135 55.300 -0.068 0.000 1.030 962 M CB -1.503 30.884 32.600 -0.354 0.000 1.424 962 M HN 0.721 nan 8.290 nan 0.000 0.486 963 N N 2.173 120.829 118.700 -0.073 0.000 2.688 963 N HA -0.182 4.555 4.740 -0.004 0.000 0.258 963 N C -0.835 174.638 175.510 -0.061 0.000 1.016 963 N CA 0.188 53.216 53.050 -0.037 0.000 0.747 963 N CB -1.109 37.401 38.487 0.038 0.000 0.895 963 N HN 0.417 nan 8.380 nan 0.000 0.543 964 I N 0.110 120.547 120.570 -0.222 0.000 2.648 964 I HA -0.044 4.123 4.170 -0.004 0.000 0.284 964 I C 0.876 176.916 176.117 -0.128 0.000 1.153 964 I CA -0.092 61.034 61.300 -0.289 0.000 1.426 964 I CB 0.322 37.974 38.000 -0.580 0.000 1.381 964 I HN 0.310 nan 8.210 nan 0.000 0.571 965 D N 6.315 126.691 120.400 -0.040 0.000 2.383 965 D HA 0.078 4.716 4.640 -0.004 0.000 0.245 965 D C 0.784 177.110 176.300 0.043 0.000 1.263 965 D CA 0.170 54.206 54.000 0.060 0.000 0.936 965 D CB 0.405 41.302 40.800 0.162 0.000 1.053 965 D HN 0.347 nan 8.370 nan 0.000 0.507 966 R N 2.332 122.833 120.500 0.002 0.000 2.362 966 R HA 0.081 4.418 4.340 -0.004 0.000 0.227 966 R C 0.489 176.787 176.300 -0.002 0.000 0.905 966 R CA -0.450 55.657 56.100 0.012 0.000 1.067 966 R CB 0.083 30.366 30.300 -0.028 0.000 1.078 966 R HN 0.302 nan 8.270 nan 0.000 0.516 967 N N 2.361 121.027 118.700 -0.058 0.000 2.374 967 N HA -0.115 4.623 4.740 -0.004 0.000 0.269 967 N C 0.986 176.430 175.510 -0.109 0.000 1.310 967 N CA 0.294 53.227 53.050 -0.194 0.000 0.877 967 N CB 0.571 38.697 38.487 -0.602 0.000 1.096 967 N HN 0.200 nan 8.380 nan 0.000 0.484 968 I N 3.234 123.762 120.570 -0.069 0.000 2.335 968 I HA -0.299 3.868 4.170 -0.004 0.000 0.251 968 I C 1.978 178.102 176.117 0.011 0.000 1.129 968 I CA 1.507 62.797 61.300 -0.016 0.000 1.402 968 I CB -0.043 37.939 38.000 -0.030 0.000 1.069 968 I HN 0.718 nan 8.210 nan 0.000 0.424 969 T N -3.408 111.127 114.554 -0.031 0.000 2.995 969 T HA -0.181 4.166 4.350 -0.004 0.000 0.269 969 T C 1.537 176.342 174.700 0.174 0.000 1.091 969 T CA 1.250 63.377 62.100 0.046 0.000 1.128 969 T CB -0.814 68.061 68.868 0.011 0.000 0.891 969 T HN 0.555 nan 8.240 nan 0.000 0.492 970 H N -0.009 119.096 119.070 0.059 0.000 2.551 970 H HA 0.361 4.915 4.556 -0.004 0.000 0.266 970 H C 0.283 175.654 175.328 0.072 0.000 0.977 970 H CA -0.556 55.526 56.048 0.056 0.000 1.163 970 H CB 0.097 29.890 29.762 0.051 0.000 1.381 970 H HN 0.290 nan 8.280 nan 0.000 0.581 971 L N 2.247 123.597 121.223 0.212 0.000 2.360 971 L HA 0.066 4.403 4.340 -0.004 0.000 0.276 971 L C 0.108 177.097 176.870 0.199 0.000 1.121 971 L CA 0.006 54.962 54.840 0.194 0.000 0.845 971 L CB 1.043 43.211 42.059 0.182 0.000 1.143 971 L HN 0.196 nan 8.230 nan 0.000 0.452 972 Q N 4.488 124.351 119.800 0.105 0.000 2.314 972 Q HA 0.219 4.556 4.340 -0.004 0.000 0.257 972 Q C -0.639 175.389 176.000 0.046 0.000 0.975 972 Q CA -0.288 55.508 55.803 -0.012 0.000 0.933 972 Q CB 0.857 29.526 28.738 -0.115 0.000 1.195 972 Q HN 0.536 nan 8.270 nan 0.000 0.426 973 H N -0.403 118.674 119.070 0.012 0.000 2.864 973 H HA 0.576 5.129 4.556 -0.004 0.000 0.354 973 H C -0.375 174.961 175.328 0.015 0.000 1.208 973 H CA -1.230 54.834 56.048 0.026 0.000 1.191 973 H CB 0.911 30.694 29.762 0.034 0.000 1.889 973 H HN 0.717 nan 8.280 nan 0.000 0.574 974 C N 0.096 119.492 119.300 0.159 0.000 2.358 974 C HA 0.609 5.067 4.460 -0.004 0.000 0.354 974 C C 1.244 176.326 174.990 0.153 0.000 1.183 974 C CA -0.100 58.970 59.018 0.087 0.000 2.150 974 C CB 0.665 28.450 27.740 0.075 0.000 2.361 974 C HN 0.890 nan 8.230 nan 0.000 0.535 975 T N -1.279 113.327 114.554 0.086 0.000 3.256 975 T HA 0.319 4.666 4.350 -0.004 0.000 0.249 975 T C 0.031 174.773 174.700 0.069 0.000 0.975 975 T CA -0.311 61.843 62.100 0.090 0.000 1.011 975 T CB -1.223 67.680 68.868 0.059 0.000 1.127 975 T HN 0.805 nan 8.240 nan 0.000 0.543 976 C N 0.828 120.175 119.300 0.078 0.000 2.401 976 C HA 0.780 5.238 4.460 -0.004 0.000 0.365 976 C C 1.684 176.724 174.990 0.083 0.000 1.250 976 C CA -0.447 58.611 59.018 0.067 0.000 2.131 976 C CB 0.308 28.085 27.740 0.063 0.000 2.445 976 C HN 0.726 nan 8.230 nan 0.000 0.550 977 V N 1.931 121.883 119.914 0.063 0.000 3.477 977 V HA 0.172 4.289 4.120 -0.004 0.000 0.297 977 V C 0.751 176.860 176.094 0.025 0.000 1.433 977 V CA 0.434 62.775 62.300 0.069 0.000 1.052 977 V CB -0.368 31.489 31.823 0.058 0.000 0.895 977 V HN 0.891 nan 8.190 nan 0.000 0.438 978 D N -0.466 119.941 120.400 0.012 0.000 2.509 978 D HA 0.142 4.779 4.640 -0.004 0.000 0.275 978 D C 0.322 176.610 176.300 -0.020 0.000 1.189 978 D CA 0.407 54.394 54.000 -0.022 0.000 1.098 978 D CB 0.066 40.858 40.800 -0.013 0.000 1.177 978 D HN 0.222 nan 8.370 nan 0.000 0.599 979 D N -1.419 118.967 120.400 -0.023 0.000 2.358 979 D HA 0.044 4.681 4.640 -0.004 0.000 0.224 979 D C -0.033 176.284 176.300 0.029 0.000 1.123 979 D CA -0.621 53.374 54.000 -0.007 0.000 0.833 979 D CB -1.185 39.599 40.800 -0.027 0.000 0.946 979 D HN 0.402 nan 8.370 nan 0.000 0.505 980 C N 0.380 119.700 119.300 0.034 0.000 4.354 980 C HA -0.125 4.332 4.460 -0.004 0.000 0.307 980 C C 1.704 176.713 174.990 0.032 0.000 1.318 980 C CA 0.494 59.538 59.018 0.043 0.000 2.060 980 C CB -3.161 24.620 27.740 0.067 0.000 1.283 980 C HN 0.427 nan 8.230 nan 0.000 0.723 981 S N -0.483 115.226 115.700 0.016 0.000 2.497 981 S HA 0.068 4.536 4.470 -0.004 0.000 0.221 981 S C 1.120 175.716 174.600 -0.008 0.000 1.037 981 S CA 0.700 58.904 58.200 0.007 0.000 0.920 981 S CB 0.252 63.455 63.200 0.004 0.000 0.800 981 S HN 1.017 nan 8.310 nan 0.000 0.505 982 S N 1.520 117.215 115.700 -0.008 0.000 2.584 982 S HA 0.485 4.953 4.470 -0.004 0.000 0.270 982 S C 1.224 175.807 174.600 -0.028 0.000 1.346 982 S CA 0.112 58.302 58.200 -0.017 0.000 1.018 982 S CB 0.842 64.035 63.200 -0.011 0.000 0.899 982 S HN 0.337 nan 8.310 nan 0.000 0.542 983 S N 1.046 116.724 115.700 -0.037 0.000 2.515 983 S HA -0.001 4.467 4.470 -0.004 0.000 0.231 983 S C 1.530 176.103 174.600 -0.044 0.000 0.987 983 S CA 0.559 58.729 58.200 -0.051 0.000 0.936 983 S CB -0.656 62.514 63.200 -0.051 0.000 0.766 983 S HN 0.758 nan 8.310 nan 0.000 0.528 984 N N 0.597 119.279 118.700 -0.030 0.000 2.461 984 N HA 0.000 4.738 4.740 -0.004 0.000 0.188 984 N C 0.155 175.652 175.510 -0.021 0.000 1.134 984 N CA 0.086 53.120 53.050 -0.026 0.000 0.878 984 N CB -0.159 38.317 38.487 -0.018 0.000 0.972 984 N HN 0.527 nan 8.380 nan 0.000 0.456 985 C N 2.022 121.311 119.300 -0.017 0.000 2.610 985 C HA 0.126 4.583 4.460 -0.004 0.000 0.382 985 C C 2.345 177.324 174.990 -0.017 0.000 1.287 985 C CA -0.413 58.603 59.018 -0.003 0.000 1.640 985 C CB -1.505 26.242 27.740 0.011 0.000 2.335 985 C HN 0.256 nan 8.230 nan 0.000 0.577 986 L N 6.297 127.505 121.223 -0.025 0.000 2.089 986 L HA -0.161 4.176 4.340 -0.004 0.000 0.213 986 L C 2.503 179.343 176.870 -0.049 0.000 1.079 986 L CA 2.864 57.672 54.840 -0.054 0.000 0.758 986 L CB -1.490 40.522 42.059 -0.079 0.000 0.891 986 L HN 1.060 nan 8.230 nan 0.000 0.433 987 C N -0.345 118.957 119.300 0.004 0.000 2.440 987 C HA 0.012 4.469 4.460 -0.004 0.000 0.278 987 C C 2.899 177.935 174.990 0.076 0.000 1.295 987 C CA 0.522 59.577 59.018 0.062 0.000 1.738 987 C CB -2.035 25.777 27.740 0.121 0.000 1.987 987 C HN 0.762 nan 8.230 nan 0.000 0.492 988 G N -0.363 108.455 108.800 0.029 0.000 2.403 988 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.216 988 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.216 988 G C 1.600 176.468 174.900 -0.054 0.000 1.154 988 G CA 0.334 45.423 45.100 -0.017 0.000 0.784 988 G HN 0.661 nan 8.290 nan 0.000 0.538 989 Q N -0.311 119.454 119.800 -0.058 0.000 2.119 989 Q HA 0.079 4.416 4.340 -0.004 0.000 0.201 989 Q C 2.547 178.507 176.000 -0.066 0.000 0.972 989 Q CA 0.648 56.408 55.803 -0.071 0.000 0.847 989 Q CB -0.202 28.491 28.738 -0.074 0.000 0.903 989 Q HN 0.416 nan 8.270 nan 0.000 0.433 990 L N 0.166 121.332 121.223 -0.095 0.000 2.275 990 L HA -0.110 4.228 4.340 -0.004 0.000 0.215 990 L C 1.345 178.241 176.870 0.044 0.000 1.119 990 L CA 0.722 55.437 54.840 -0.210 0.000 0.790 990 L CB 0.107 41.826 42.059 -0.568 0.000 0.919 990 L HN 0.045 nan 8.230 nan 0.000 0.443 991 S N -0.907 114.908 115.700 0.191 0.000 2.574 991 S HA 0.382 4.849 4.470 -0.004 0.000 0.242 991 S C 1.377 176.115 174.600 0.230 0.000 0.982 991 S CA 0.486 58.886 58.200 0.333 0.000 0.977 991 S CB 0.267 63.677 63.200 0.350 0.000 0.814 991 S HN 0.373 nan 8.310 nan 0.000 0.464 992 I N -1.665 118.964 120.570 0.099 0.000 4.431 992 I HA -0.200 3.967 4.170 -0.004 0.000 0.062 992 I C 0.652 176.678 176.117 -0.152 0.000 0.596 992 I CA 1.895 63.212 61.300 0.029 0.000 1.045 992 I CB -1.921 36.182 38.000 0.171 0.000 0.935 992 I HN 0.956 nan 8.210 nan 0.000 0.166 993 R N -1.415 118.855 120.500 -0.384 0.000 2.690 993 R HA 0.777 5.114 4.340 -0.004 0.000 0.269 993 R C -0.154 175.692 176.300 -0.758 0.000 1.037 993 R CA 0.703 56.457 56.100 -0.576 0.000 0.877 993 R CB 0.172 30.023 30.300 -0.748 0.000 1.255 993 R HN 2.268 nan 8.270 nan 0.000 0.467 994 C N 2.010 121.034 119.300 -0.460 0.000 2.555 994 C HA 0.476 4.934 4.460 -0.004 0.000 0.385 994 C C 0.541 175.288 174.990 -0.406 0.000 1.296 994 C CA -0.178 58.646 59.018 -0.323 0.000 1.757 994 C CB -1.436 26.247 27.740 -0.094 0.000 2.445 994 C HN 0.835 nan 8.230 nan 0.000 0.571 995 W N 3.361 124.522 121.300 -0.231 0.000 3.256 995 W HA 0.226 4.883 4.660 -0.005 0.000 0.269 995 W C 0.209 176.564 176.519 -0.274 0.000 1.310 995 W CA -0.635 56.574 57.345 -0.228 0.000 1.673 995 W CB -0.275 29.063 29.460 -0.204 0.000 1.115 995 W HN 0.624 nan 8.180 nan 0.000 0.686 996 Y N 2.341 122.713 120.300 0.120 0.000 2.310 996 Y HA 0.130 4.678 4.550 -0.004 0.000 0.326 996 Y C 1.088 177.023 175.900 0.057 0.000 1.151 996 Y CA -1.818 56.323 58.100 0.069 0.000 1.195 996 Y CB 0.190 38.687 38.460 0.062 0.000 1.210 996 Y HN -0.087 nan 8.280 nan 0.000 0.483 997 D N 1.327 121.863 120.400 0.226 0.000 2.478 997 D HA 0.169 4.807 4.640 -0.004 0.000 0.274 997 D C 1.110 177.478 176.300 0.113 0.000 1.234 997 D CA -0.038 54.044 54.000 0.137 0.000 1.069 997 D CB 0.471 41.339 40.800 0.113 0.000 1.113 997 D HN 0.481 nan 8.370 nan 0.000 0.571 998 K N -0.490 119.956 120.400 0.075 0.000 2.280 998 K HA -0.099 4.218 4.320 -0.004 0.000 0.202 998 K C 1.380 178.009 176.600 0.048 0.000 1.047 998 K CA 1.922 58.241 56.287 0.053 0.000 0.942 998 K CB -0.843 31.680 32.500 0.038 0.000 0.739 998 K HN 0.546 nan 8.250 nan 0.000 0.457 999 D N -2.010 118.426 120.400 0.060 0.000 2.369 999 D HA 0.259 4.897 4.640 -0.004 0.000 0.211 999 D C 1.089 177.425 176.300 0.059 0.000 1.077 999 D CA 0.841 54.874 54.000 0.054 0.000 0.842 999 D CB 0.734 41.569 40.800 0.058 0.000 0.947 999 D HN 0.509 nan 8.370 nan 0.000 0.509 1000 G N 0.909 109.751 108.800 0.069 0.000 2.179 1000 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.260 1000 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.260 1000 G C 0.352 175.347 174.900 0.158 0.000 0.977 1000 G CA -0.317 44.802 45.100 0.031 0.000 0.641 1000 G HN 0.285 nan 8.290 nan 0.000 0.533 1001 R N -0.244 120.372 120.500 0.194 0.000 2.410 1001 R HA 0.598 4.935 4.340 -0.004 0.000 0.288 1001 R C 0.929 177.348 176.300 0.199 0.000 1.051 1001 R CA -0.733 55.497 56.100 0.217 0.000 1.021 1001 R CB 0.842 31.233 30.300 0.151 0.000 1.032 1001 R HN 0.242 nan 8.270 nan 0.000 0.481 1002 L N 2.635 123.905 121.223 0.077 0.000 2.483 1002 L HA 0.074 4.412 4.340 -0.004 0.000 0.276 1002 L C 0.989 177.859 176.870 0.001 0.000 1.213 1002 L CA -0.082 54.672 54.840 -0.143 0.000 0.843 1002 L CB 0.018 41.681 42.059 -0.660 0.000 1.107 1002 L HN 0.504 nan 8.230 nan 0.000 0.487 1003 L N 2.559 123.843 121.223 0.102 0.000 2.473 1003 L HA 0.329 4.667 4.340 -0.004 0.000 0.268 1003 L C 1.540 178.508 176.870 0.164 0.000 1.215 1003 L CA 0.553 55.504 54.840 0.185 0.000 0.823 1003 L CB -0.708 41.543 42.059 0.321 0.000 1.099 1003 L HN 0.901 nan 8.230 nan 0.000 0.483 1004 Q N 0.237 120.121 119.800 0.140 0.000 2.167 1004 Q HA -0.132 4.206 4.340 -0.004 0.000 0.202 1004 Q C 1.731 177.805 176.000 0.122 0.000 0.970 1004 Q CA 1.699 57.569 55.803 0.113 0.000 0.855 1004 Q CB -0.885 27.906 28.738 0.089 0.000 0.911 1004 Q HN 1.069 nan 8.270 nan 0.000 0.438 1005 E N -1.595 118.705 120.200 0.165 0.000 2.511 1005 E HA 0.092 4.440 4.350 -0.004 0.000 0.196 1005 E C 0.161 176.814 176.600 0.088 0.000 1.066 1005 E CA -0.628 55.867 56.400 0.158 0.000 0.871 1005 E CB -0.447 29.384 29.700 0.218 0.000 0.863 1005 E HN 0.555 nan 8.360 nan 0.000 0.520 1006 F N 2.983 122.846 119.950 -0.145 0.000 2.538 1006 F HA 0.098 4.622 4.527 -0.004 0.000 0.371 1006 F C 0.397 175.966 175.800 -0.386 0.000 1.087 1006 F CA -0.723 56.956 58.000 -0.535 0.000 1.250 1006 F CB 0.467 39.172 39.000 -0.491 0.000 1.110 1006 F HN -0.129 nan 8.300 nan 0.000 0.570 1007 N N 4.251 122.346 118.700 -1.009 0.000 2.416 1007 N HA 0.012 4.749 4.740 -0.004 0.000 0.265 1007 N C 0.477 175.687 175.510 -0.500 0.000 1.195 1007 N CA 0.132 52.814 53.050 -0.614 0.000 0.943 1007 N CB 0.978 39.133 38.487 -0.554 0.000 1.115 1007 N HN 0.538 nan 8.380 nan 0.000 0.481 1008 K N 2.620 122.931 120.400 -0.148 0.000 2.262 1008 K HA 0.094 4.412 4.320 -0.004 0.000 0.200 1008 K C 1.923 178.527 176.600 0.007 0.000 1.049 1008 K CA 1.001 57.297 56.287 0.015 0.000 0.979 1008 K CB -0.973 31.573 32.500 0.077 0.000 0.773 1008 K HN 0.618 nan 8.250 nan 0.000 0.474 1009 I N 0.921 121.470 120.570 -0.035 0.000 2.270 1009 I HA 0.262 4.429 4.170 -0.004 0.000 0.239 1009 I C 1.677 177.781 176.117 -0.022 0.000 1.080 1009 I CA 1.819 63.114 61.300 -0.008 0.000 1.383 1009 I CB -0.989 37.005 38.000 -0.010 0.000 1.097 1009 I HN 0.468 nan 8.210 nan 0.000 0.420 1010 E N 3.260 123.412 120.200 -0.081 0.000 2.751 1010 E HA 0.563 4.911 4.350 -0.004 0.000 0.219 1010 E C -2.872 173.617 176.600 -0.185 0.000 1.060 1010 E CA -1.773 54.576 56.400 -0.085 0.000 0.893 1010 E CB -0.542 29.121 29.700 -0.062 0.000 1.300 1010 E HN 0.720 nan 8.360 nan 0.000 0.433 1011 P HA 0.367 nan 4.420 nan 0.000 0.275 1011 P C -2.366 174.804 177.300 -0.216 0.000 1.228 1011 P CA -1.002 61.878 63.100 -0.365 0.000 0.786 1011 P CB 1.093 32.728 31.700 -0.108 0.000 0.927 1012 P HA 0.189 nan 4.420 nan 0.000 0.278 1012 P C -0.434 176.931 177.300 0.109 0.000 1.266 1012 P CA -0.468 62.623 63.100 -0.016 0.000 0.807 1012 P CB 0.552 32.291 31.700 0.064 0.000 1.094 1013 L N 1.212 122.549 121.223 0.189 0.000 2.416 1013 L HA 0.217 4.554 4.340 -0.004 0.000 0.272 1013 L C 0.896 177.914 176.870 0.246 0.000 1.161 1013 L CA -0.197 54.766 54.840 0.205 0.000 0.845 1013 L CB -0.597 41.655 42.059 0.321 0.000 1.119 1013 L HN 0.315 nan 8.230 nan 0.000 0.464 1014 I N 2.643 123.293 120.570 0.134 0.000 2.321 1014 I HA 0.352 4.520 4.170 -0.004 0.000 0.291 1014 I C -0.637 175.530 176.117 0.084 0.000 0.998 1014 I CA -0.118 61.293 61.300 0.186 0.000 1.227 1014 I CB 1.071 39.168 38.000 0.160 0.000 1.368 1014 I HN 0.490 nan 8.210 nan 0.000 0.466 1015 F N 5.379 125.475 119.950 0.243 0.000 2.293 1015 F HA 0.319 4.844 4.527 -0.004 0.000 0.370 1015 F C 0.828 176.732 175.800 0.173 0.000 1.090 1015 F CA -0.520 57.608 58.000 0.214 0.000 1.133 1015 F CB 0.495 39.573 39.000 0.131 0.000 1.360 1015 F HN 0.435 nan 8.300 nan 0.000 0.489 1016 E N 1.195 121.557 120.200 0.270 0.000 2.371 1016 E HA 0.165 4.513 4.350 -0.004 0.000 0.257 1016 E C -0.339 176.378 176.600 0.194 0.000 1.134 1016 E CA -0.558 55.977 56.400 0.226 0.000 0.919 1016 E CB 0.981 30.774 29.700 0.155 0.000 1.025 1016 E HN 0.475 nan 8.360 nan 0.000 0.438 1017 C N 2.426 121.820 119.300 0.156 0.000 2.657 1017 C HA 0.055 4.513 4.460 -0.004 0.000 0.420 1017 C C 0.617 175.670 174.990 0.104 0.000 1.323 1017 C CA -0.296 58.801 59.018 0.132 0.000 1.894 1017 C CB -1.286 26.522 27.740 0.114 0.000 2.681 1017 C HN 0.719 nan 8.230 nan 0.000 0.613 1018 N N 1.621 120.383 118.700 0.103 0.000 2.890 1018 N HA 0.324 5.061 4.740 -0.004 0.000 0.317 1018 N C 0.583 176.115 175.510 0.037 0.000 1.355 1018 N CA -0.802 52.292 53.050 0.075 0.000 0.803 1018 N CB 0.343 38.891 38.487 0.101 0.000 1.465 1018 N HN 0.632 nan 8.380 nan 0.000 0.591 1019 Q N -1.152 118.657 119.800 0.014 0.000 2.437 1019 Q HA -0.029 4.308 4.340 -0.004 0.000 0.210 1019 Q C 0.855 176.817 176.000 -0.062 0.000 0.972 1019 Q CA 1.648 57.438 55.803 -0.022 0.000 0.903 1019 Q CB -0.437 28.288 28.738 -0.021 0.000 0.967 1019 Q HN 0.706 nan 8.270 nan 0.000 0.486 1020 A N 0.381 123.156 122.820 -0.076 0.000 2.178 1020 A HA 0.143 4.461 4.320 -0.004 0.000 0.211 1020 A C 0.940 178.302 177.584 -0.370 0.000 1.157 1020 A CA -0.126 51.765 52.037 -0.243 0.000 0.780 1020 A CB -0.104 18.763 19.000 -0.222 0.000 0.828 1020 A HN 0.452 nan 8.150 nan 0.000 0.476 1021 C N 0.918 120.170 119.300 -0.081 0.000 2.689 1021 C HA 0.275 4.733 4.460 -0.004 0.000 0.409 1021 C C 2.326 177.318 174.990 0.003 0.000 1.293 1021 C CA 0.474 59.514 59.018 0.038 0.000 2.136 1021 C CB 0.676 28.478 27.740 0.103 0.000 2.719 1021 C HN 0.686 nan 8.230 nan 0.000 0.644 1022 S N 0.327 116.066 115.700 0.066 0.000 2.527 1022 S HA -0.036 4.431 4.470 -0.004 0.000 0.222 1022 S C 0.811 175.473 174.600 0.103 0.000 0.985 1022 S CA 0.302 58.538 58.200 0.061 0.000 0.921 1022 S CB -0.800 62.453 63.200 0.088 0.000 0.772 1022 S HN 0.935 nan 8.310 nan 0.000 0.529 1023 C N -0.176 119.202 119.300 0.131 0.000 2.633 1023 C HA 0.641 5.099 4.460 -0.004 0.000 0.345 1023 C C 0.615 175.751 174.990 0.242 0.000 1.384 1023 C CA -1.645 57.499 59.018 0.210 0.000 2.418 1023 C CB -1.092 26.747 27.740 0.165 0.000 2.425 1023 C HN 0.551 nan 8.230 nan 0.000 0.705 1024 W N -0.123 121.184 121.300 0.011 0.000 2.183 1024 W HA 0.544 5.202 4.660 -0.003 0.000 0.348 1024 W C 1.751 178.273 176.519 0.004 0.000 1.257 1024 W CA -0.363 56.985 57.345 0.005 0.000 1.324 1024 W CB 0.280 29.743 29.460 0.004 0.000 1.144 1024 W HN 0.736 nan 8.180 nan 0.000 0.622 1025 R N 1.803 122.412 120.500 0.182 0.000 2.237 1025 R HA -0.116 4.221 4.340 -0.004 0.000 0.219 1025 R C 0.979 177.348 176.300 0.116 0.000 1.080 1025 R CA 1.548 57.707 56.100 0.099 0.000 0.995 1025 R CB -0.659 29.662 30.300 0.036 0.000 0.875 1025 R HN 0.498 nan 8.270 nan 0.000 0.462 1026 N N -0.191 118.616 118.700 0.177 0.000 2.321 1026 N HA 0.008 4.745 4.740 -0.004 0.000 0.242 1026 N C 0.026 175.586 175.510 0.082 0.000 1.141 1026 N CA 0.091 53.208 53.050 0.112 0.000 0.864 1026 N CB -1.053 37.504 38.487 0.117 0.000 1.100 1026 N HN 0.292 nan 8.380 nan 0.000 0.510 1027 C N -0.524 118.835 119.300 0.097 0.000 2.639 1027 C HA 0.314 4.772 4.460 -0.004 0.000 0.360 1027 C C 1.730 176.749 174.990 0.048 0.000 1.351 1027 C CA -0.656 58.406 59.018 0.074 0.000 2.408 1027 C CB 0.663 28.461 27.740 0.098 0.000 2.517 1027 C HN 0.269 nan 8.230 nan 0.000 0.696 1028 K N 0.540 120.972 120.400 0.053 0.000 2.504 1028 K HA -0.016 4.301 4.320 -0.004 0.000 0.195 1028 K C 0.819 177.483 176.600 0.108 0.000 1.036 1028 K CA 1.347 57.671 56.287 0.062 0.000 0.984 1028 K CB -1.082 31.463 32.500 0.076 0.000 0.788 1028 K HN 0.806 nan 8.250 nan 0.000 0.488 1029 N N 0.958 119.733 118.700 0.124 0.000 2.761 1029 N HA 0.161 4.899 4.740 -0.004 0.000 0.317 1029 N C -0.461 175.115 175.510 0.110 0.000 1.546 1029 N CA -0.170 53.008 53.050 0.213 0.000 1.015 1029 N CB 0.175 38.793 38.487 0.219 0.000 1.343 1029 N HN 0.119 nan 8.380 nan 0.000 0.504 1030 R N -0.195 120.285 120.500 -0.033 0.000 2.579 1030 R HA 0.206 4.543 4.340 -0.004 0.000 0.386 1030 R C 0.435 176.613 176.300 -0.203 0.000 1.065 1030 R CA -0.021 56.037 56.100 -0.070 0.000 1.143 1030 R CB 0.408 30.697 30.300 -0.019 0.000 1.357 1030 R HN 0.026 nan 8.270 nan 0.000 0.644 1031 V N -0.278 119.393 119.914 -0.406 0.000 2.239 1031 V HA -0.189 3.929 4.120 -0.004 0.000 0.242 1031 V C 2.082 177.839 176.094 -0.562 0.000 1.038 1031 V CA 1.739 63.726 62.300 -0.521 0.000 1.002 1031 V CB -0.030 31.226 31.823 -0.945 0.000 0.641 1031 V HN 0.160 nan 8.190 nan 0.000 0.449 1032 V N 1.417 120.950 119.914 -0.635 0.000 2.343 1032 V HA -0.311 3.807 4.120 -0.004 0.000 0.247 1032 V C 2.566 178.323 176.094 -0.562 0.000 1.051 1032 V CA 2.328 64.036 62.300 -0.987 0.000 1.036 1032 V CB -1.102 30.368 31.823 -0.588 0.000 0.654 1032 V HN 0.831 nan 8.190 nan 0.000 0.451 1033 Q N -0.123 119.501 119.800 -0.293 0.000 2.437 1033 Q HA -0.090 4.247 4.340 -0.004 0.000 0.210 1033 Q C 1.725 177.657 176.000 -0.114 0.000 0.972 1033 Q CA 1.586 57.295 55.803 -0.157 0.000 0.903 1033 Q CB -0.335 28.348 28.738 -0.092 0.000 0.967 1033 Q HN 0.531 nan 8.270 nan 0.000 0.486 1034 S N 0.385 115.998 115.700 -0.144 0.000 2.605 1034 S HA 0.311 4.778 4.470 -0.004 0.000 0.217 1034 S C 0.728 175.324 174.600 -0.007 0.000 0.958 1034 S CA 0.247 58.408 58.200 -0.066 0.000 0.919 1034 S CB 0.209 63.368 63.200 -0.068 0.000 0.780 1034 S HN 0.775 nan 8.310 nan 0.000 0.507 1035 G N 1.594 110.400 108.800 0.009 0.000 2.804 1035 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.230 1035 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.230 1035 G C -0.134 174.949 174.900 0.305 0.000 1.386 1035 G CA -0.549 44.648 45.100 0.162 0.000 0.875 1035 G HN 0.369 nan 8.290 nan 0.000 0.557 1036 I N 1.439 122.164 120.570 0.257 0.000 2.668 1036 I HA 0.208 4.375 4.170 -0.004 0.000 0.285 1036 I C 1.561 177.744 176.117 0.109 0.000 1.168 1036 I CA 0.658 62.046 61.300 0.147 0.000 1.424 1036 I CB 0.778 38.818 38.000 0.068 0.000 1.377 1036 I HN 0.681 nan 8.210 nan 0.000 0.560 1037 K N 3.177 123.632 120.400 0.092 0.000 2.424 1037 K HA 0.183 4.500 4.320 -0.004 0.000 0.198 1037 K C 0.578 177.200 176.600 0.037 0.000 1.190 1037 K CA 0.491 56.819 56.287 0.068 0.000 0.935 1037 K CB 0.635 33.185 32.500 0.084 0.000 1.087 1037 K HN 0.672 nan 8.250 nan 0.000 0.524 1038 V N 1.355 121.279 119.914 0.016 0.000 3.003 1038 V HA 0.344 4.462 4.120 -0.004 0.000 0.305 1038 V C -0.015 176.080 176.094 0.003 0.000 1.078 1038 V CA -0.854 61.448 62.300 0.004 0.000 1.083 1038 V CB 0.687 32.502 31.823 -0.013 0.000 1.039 1038 V HN 0.016 nan 8.190 nan 0.000 0.481 1039 R N 3.647 124.150 120.500 0.004 0.000 2.202 1039 R HA 0.647 4.985 4.340 -0.004 0.000 0.334 1039 R C -0.703 175.599 176.300 0.005 0.000 1.036 1039 R CA -0.260 55.843 56.100 0.005 0.000 0.878 1039 R CB 0.511 30.813 30.300 0.003 0.000 1.067 1039 R HN 0.808 nan 8.270 nan 0.000 0.457 1040 L N 1.507 122.738 121.223 0.013 0.000 2.341 1040 L HA 0.510 4.848 4.340 -0.004 0.000 0.267 1040 L C 0.051 176.942 176.870 0.036 0.000 1.009 1040 L CA -0.736 54.120 54.840 0.027 0.000 0.819 1040 L CB 2.110 44.194 42.059 0.040 0.000 1.323 1040 L HN 0.352 nan 8.230 nan 0.000 0.425 1041 Q N 1.970 121.803 119.800 0.055 0.000 2.305 1041 Q HA 0.416 4.753 4.340 -0.004 0.000 0.271 1041 Q C -1.806 174.283 176.000 0.148 0.000 1.046 1041 Q CA -0.907 54.939 55.803 0.071 0.000 0.798 1041 Q CB 2.905 31.666 28.738 0.038 0.000 1.286 1041 Q HN 0.504 nan 8.270 nan 0.000 0.435 1042 L N 5.772 127.061 121.223 0.109 0.000 2.265 1042 L HA 0.447 4.785 4.340 -0.004 0.000 0.288 1042 L C -1.556 175.474 176.870 0.266 0.000 1.058 1042 L CA -0.008 54.885 54.840 0.088 0.000 0.809 1042 L CB 0.212 42.141 42.059 -0.217 0.000 1.179 1042 L HN 0.578 nan 8.230 nan 0.000 0.429 1043 Y N 2.749 123.175 120.300 0.211 0.000 2.581 1043 Y HA 0.729 5.276 4.550 -0.005 0.000 0.345 1043 Y C -0.694 175.374 175.900 0.281 0.000 1.036 1043 Y CA -1.554 56.709 58.100 0.272 0.000 1.042 1043 Y CB 0.949 39.477 38.460 0.114 0.000 1.289 1043 Y HN 0.619 nan 8.280 nan 0.000 0.471 1044 R N 2.570 122.960 120.500 -0.183 0.000 2.234 1044 R HA 0.341 4.679 4.340 -0.004 0.000 0.324 1044 R C -0.072 175.903 176.300 -0.542 0.000 1.054 1044 R CA 0.215 55.877 56.100 -0.731 0.000 0.912 1044 R CB 0.447 30.212 30.300 -0.892 0.000 1.030 1044 R HN 0.965 nan 8.270 nan 0.000 0.455 1045 T N 0.863 115.046 114.554 -0.618 0.000 2.771 1045 T HA 0.383 4.731 4.350 -0.004 0.000 0.290 1045 T C 1.224 175.801 174.700 -0.205 0.000 1.005 1045 T CA -0.150 61.725 62.100 -0.376 0.000 0.944 1045 T CB 1.184 69.853 68.868 -0.331 0.000 1.147 1045 T HN 0.527 nan 8.240 nan 0.000 0.534 1046 A N 0.205 122.965 122.820 -0.100 0.000 1.935 1046 A HA 0.485 4.802 4.320 -0.004 0.000 0.214 1046 A C 2.194 179.728 177.584 -0.083 0.000 1.178 1046 A CA 1.224 53.218 52.037 -0.073 0.000 0.640 1046 A CB -0.955 18.029 19.000 -0.027 0.000 0.825 1046 A HN 1.237 nan 8.150 nan 0.000 0.447 1047 K N -1.691 118.662 120.400 -0.078 0.000 2.603 1047 K HA 0.606 4.923 4.320 -0.004 0.000 0.195 1047 K C 0.670 177.230 176.600 -0.067 0.000 1.213 1047 K CA 0.339 56.588 56.287 -0.064 0.000 1.084 1047 K CB -0.448 32.035 32.500 -0.028 0.000 0.981 1047 K HN 0.367 nan 8.250 nan 0.000 0.577 1048 M N -0.014 119.530 119.600 -0.093 0.000 2.347 1048 M HA 0.300 4.778 4.480 -0.004 0.000 0.302 1048 M C 1.274 177.506 176.300 -0.113 0.000 1.051 1048 M CA 0.525 55.777 55.300 -0.079 0.000 0.988 1048 M CB 1.325 33.901 32.600 -0.040 0.000 1.475 1048 M HN 0.630 nan 8.290 nan 0.000 0.530 1049 G N 1.143 109.830 108.800 -0.188 0.000 2.536 1049 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.277 1049 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.277 1049 G C -0.840 173.831 174.900 -0.382 0.000 1.155 1049 G CA -0.339 44.599 45.100 -0.270 0.000 0.960 1049 G HN 0.478 nan 8.290 nan 0.000 0.544 1050 W N 1.729 122.981 121.300 -0.079 0.000 2.316 1050 W HA 0.583 5.241 4.660 -0.003 0.000 0.321 1050 W C 0.752 177.195 176.519 -0.127 0.000 1.203 1050 W CA 0.398 57.657 57.345 -0.144 0.000 1.214 1050 W CB 1.610 31.010 29.460 -0.099 0.000 1.169 1050 W HN 0.908 nan 8.180 nan 0.000 0.561 1051 G N 0.343 109.133 108.800 -0.015 0.000 2.798 1051 G HA2 0.689 4.646 3.960 -0.004 0.000 0.286 1051 G HA3 0.689 4.646 3.960 -0.004 0.000 0.286 1051 G C -2.032 172.981 174.900 0.188 0.000 1.389 1051 G CA -0.867 44.231 45.100 -0.004 0.000 0.894 1051 G HN 0.256 nan 8.290 nan 0.000 0.488 1052 V N 0.708 120.800 119.914 0.297 0.000 2.483 1052 V HA 0.606 4.724 4.120 -0.004 0.000 0.297 1052 V C -0.004 176.266 176.094 0.294 0.000 1.027 1052 V CA -0.827 61.655 62.300 0.303 0.000 0.855 1052 V CB 1.137 33.085 31.823 0.209 0.000 0.995 1052 V HN 0.988 nan 8.190 nan 0.000 0.424 1053 R N 3.658 124.293 120.500 0.225 0.000 2.832 1053 R HA 0.927 5.264 4.340 -0.004 0.000 0.271 1053 R C -0.375 175.921 176.300 -0.006 0.000 0.996 1053 R CA -0.693 55.425 56.100 0.030 0.000 0.977 1053 R CB 2.052 32.188 30.300 -0.272 0.000 1.168 1053 R HN 0.642 nan 8.270 nan 0.000 0.482 1054 A N 2.596 125.402 122.820 -0.023 0.000 2.366 1054 A HA 0.286 4.604 4.320 -0.004 0.000 0.272 1054 A C 0.635 178.196 177.584 -0.038 0.000 1.135 1054 A CA -0.757 51.269 52.037 -0.019 0.000 0.804 1054 A CB 0.172 19.166 19.000 -0.009 0.000 1.064 1054 A HN 0.834 nan 8.150 nan 0.000 0.499 1055 L N 0.981 122.189 121.223 -0.025 0.000 2.567 1055 L HA 0.091 4.429 4.340 -0.004 0.000 0.225 1055 L C 1.036 177.895 176.870 -0.018 0.000 1.119 1055 L CA 0.351 55.175 54.840 -0.027 0.000 0.871 1055 L CB -0.363 41.686 42.059 -0.017 0.000 1.036 1055 L HN 0.954 nan 8.230 nan 0.000 0.459 1056 Q N -2.232 117.561 119.800 -0.011 0.000 2.553 1056 Q HA 0.310 4.647 4.340 -0.004 0.000 0.293 1056 Q C -0.535 175.466 176.000 0.000 0.000 1.038 1056 Q CA -0.778 55.022 55.803 -0.004 0.000 0.777 1056 Q CB 1.514 30.254 28.738 0.003 0.000 1.487 1056 Q HN -0.170 nan 8.270 nan 0.000 0.426 1057 T N 1.060 115.617 114.554 0.005 0.000 2.814 1057 T HA 0.470 4.817 4.350 -0.004 0.000 0.297 1057 T C -0.596 174.116 174.700 0.019 0.000 0.956 1057 T CA -0.325 61.782 62.100 0.011 0.000 1.123 1057 T CB -0.249 68.626 68.868 0.012 0.000 0.902 1057 T HN 0.416 nan 8.240 nan 0.000 0.528 1058 I N 8.709 129.293 120.570 0.024 0.000 2.382 1058 I HA 0.347 4.515 4.170 -0.004 0.000 0.286 1058 I C -2.163 173.982 176.117 0.047 0.000 1.002 1058 I CA -2.636 58.685 61.300 0.035 0.000 1.135 1058 I CB 2.015 40.034 38.000 0.031 0.000 1.288 1058 I HN 0.462 nan 8.210 nan 0.000 0.448 1059 P HA 0.048 nan 4.420 nan 0.000 0.272 1059 P C -0.796 176.551 177.300 0.078 0.000 1.240 1059 P CA -0.529 62.608 63.100 0.061 0.000 0.791 1059 P CB 0.494 32.231 31.700 0.061 0.000 0.978 1060 Q N 0.555 120.401 119.800 0.077 0.000 2.337 1060 Q HA 0.282 4.620 4.340 -0.004 0.000 0.270 1060 Q C 0.985 177.046 176.000 0.102 0.000 1.002 1060 Q CA 1.011 56.867 55.803 0.088 0.000 0.888 1060 Q CB -0.465 28.317 28.738 0.074 0.000 1.222 1060 Q HN 0.810 nan 8.270 nan 0.000 0.400 1061 G N 2.575 111.448 108.800 0.122 0.000 2.195 1061 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.246 1061 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.246 1061 G C 0.060 175.137 174.900 0.296 0.000 0.984 1061 G CA 0.222 45.395 45.100 0.121 0.000 0.633 1061 G HN 0.667 nan 8.290 nan 0.000 0.525 1062 T N 1.533 116.248 114.554 0.269 0.000 2.916 1062 T HA 0.417 4.764 4.350 -0.004 0.000 0.303 1062 T C 0.106 175.004 174.700 0.329 0.000 1.025 1062 T CA 0.032 62.298 62.100 0.278 0.000 1.142 1062 T CB 1.358 70.316 68.868 0.150 0.000 0.947 1062 T HN 0.610 nan 8.240 nan 0.000 0.544 1063 F N 4.364 124.369 119.950 0.092 0.000 2.495 1063 F HA 0.251 4.775 4.527 -0.005 0.000 0.365 1063 F C 0.617 176.317 175.800 -0.167 0.000 1.090 1063 F CA -0.954 56.850 58.000 -0.325 0.000 1.235 1063 F CB 0.080 38.859 39.000 -0.369 0.000 1.119 1063 F HN 0.378 nan 8.300 nan 0.000 0.562 1064 I N 4.624 124.670 120.570 -0.874 0.000 2.834 1064 I HA 0.076 4.243 4.170 -0.004 0.000 0.239 1064 I C 0.726 176.290 176.117 -0.922 0.000 1.073 1064 I CA 0.914 61.846 61.300 -0.613 0.000 1.459 1064 I CB -0.976 36.873 38.000 -0.251 0.000 1.288 1064 I HN 0.726 nan 8.210 nan 0.000 0.455 1065 C N -0.863 117.843 119.300 -0.990 0.000 3.275 1065 C HA 0.564 5.021 4.460 -0.004 0.000 0.340 1065 C C -0.385 174.476 174.990 -0.215 0.000 1.366 1065 C CA -0.993 57.687 59.018 -0.562 0.000 1.227 1065 C CB 1.903 29.566 27.740 -0.129 0.000 1.512 1065 C HN 0.475 nan 8.230 nan 0.000 0.461 1066 E N -0.259 119.957 120.200 0.027 0.000 2.231 1066 E HA 0.353 4.701 4.350 -0.004 0.000 0.277 1066 E C -1.577 174.995 176.600 -0.047 0.000 0.999 1066 E CA -0.470 55.928 56.400 -0.003 0.000 0.827 1066 E CB 1.050 30.777 29.700 0.044 0.000 1.101 1066 E HN 0.715 nan 8.360 nan 0.000 0.393 1067 Y N 4.725 124.829 120.300 -0.326 0.000 2.594 1067 Y HA 0.185 4.733 4.550 -0.004 0.000 0.344 1067 Y C -0.934 174.859 175.900 -0.178 0.000 1.185 1067 Y CA -0.264 57.710 58.100 -0.209 0.000 1.565 1067 Y CB 0.077 38.261 38.460 -0.459 0.000 1.415 1067 Y HN 0.173 nan 8.280 nan 0.000 0.488 1068 V N 5.741 125.447 119.914 -0.347 0.000 2.461 1068 V HA 0.678 4.795 4.120 -0.004 0.000 0.275 1068 V C 0.595 176.486 176.094 -0.338 0.000 1.047 1068 V CA 0.473 62.611 62.300 -0.270 0.000 0.955 1068 V CB 0.646 32.339 31.823 -0.216 0.000 0.988 1068 V HN 0.882 nan 8.190 nan 0.000 0.471 1069 G N 3.713 112.411 108.800 -0.171 0.000 2.815 1069 G HA2 0.472 4.429 3.960 -0.004 0.000 0.305 1069 G HA3 0.472 4.429 3.960 -0.004 0.000 0.305 1069 G C -1.290 173.611 174.900 0.002 0.000 1.277 1069 G CA -0.463 44.588 45.100 -0.082 0.000 0.795 1069 G HN 0.529 nan 8.290 nan 0.000 0.528 1070 E N 0.219 120.466 120.200 0.079 0.000 2.146 1070 E HA 0.391 4.738 4.350 -0.004 0.000 0.282 1070 E C -0.447 176.218 176.600 0.108 0.000 0.989 1070 E CA -0.421 56.028 56.400 0.081 0.000 0.799 1070 E CB 0.855 30.670 29.700 0.193 0.000 1.088 1070 E HN 0.270 nan 8.360 nan 0.000 0.397 1071 L N 7.168 128.433 121.223 0.070 0.000 2.456 1071 L HA 0.222 4.560 4.340 -0.004 0.000 0.277 1071 L C 0.194 177.173 176.870 0.182 0.000 1.124 1071 L CA 0.022 54.944 54.840 0.137 0.000 0.880 1071 L CB -0.233 41.865 42.059 0.064 0.000 1.192 1071 L HN 0.475 nan 8.230 nan 0.000 0.463 1072 I N -0.393 120.324 120.570 0.246 0.000 2.693 1072 I HA 0.779 4.946 4.170 -0.004 0.000 0.303 1072 I C 0.546 176.843 176.117 0.300 0.000 1.025 1072 I CA -0.665 60.776 61.300 0.234 0.000 1.086 1072 I CB 1.673 39.783 38.000 0.183 0.000 1.268 1072 I HN 0.528 nan 8.210 nan 0.000 0.440 1073 S N 1.989 117.822 115.700 0.222 0.000 2.624 1073 S HA 0.147 4.615 4.470 -0.004 0.000 0.263 1073 S C 0.736 175.329 174.600 -0.011 0.000 1.287 1073 S CA -0.026 58.233 58.200 0.099 0.000 0.990 1073 S CB 0.446 63.691 63.200 0.075 0.000 0.950 1073 S HN 0.842 nan 8.310 nan 0.000 0.561 1074 D N 0.637 120.944 120.400 -0.155 0.000 2.104 1074 D HA -0.066 4.572 4.640 -0.004 0.000 0.194 1074 D C 2.140 178.413 176.300 -0.045 0.000 0.994 1074 D CA 2.133 56.063 54.000 -0.117 0.000 0.830 1074 D CB -0.280 40.414 40.800 -0.177 0.000 0.959 1074 D HN 0.611 nan 8.370 nan 0.000 0.452 1075 A N 0.151 122.950 122.820 -0.036 0.000 1.902 1075 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 1075 A C 2.158 179.752 177.584 0.017 0.000 1.181 1075 A CA 1.890 53.922 52.037 -0.008 0.000 0.623 1075 A CB -0.717 18.280 19.000 -0.005 0.000 0.818 1075 A HN 0.211 nan 8.150 nan 0.000 0.443 1076 E N 0.346 120.567 120.200 0.035 0.000 2.110 1076 E HA -0.070 4.277 4.350 -0.004 0.000 0.193 1076 E C 1.988 178.631 176.600 0.071 0.000 0.988 1076 E CA 1.457 57.894 56.400 0.061 0.000 0.804 1076 E CB -0.484 29.267 29.700 0.085 0.000 0.745 1076 E HN 0.477 nan 8.360 nan 0.000 0.458 1077 A N 0.724 123.582 122.820 0.064 0.000 1.933 1077 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 1077 A C 1.822 179.434 177.584 0.046 0.000 1.175 1077 A CA 1.789 53.865 52.037 0.066 0.000 0.628 1077 A CB -0.481 18.552 19.000 0.055 0.000 0.814 1077 A HN 0.236 nan 8.150 nan 0.000 0.444 1078 D N -0.453 119.964 120.400 0.028 0.000 2.234 1078 D HA 0.006 4.644 4.640 -0.004 0.000 0.205 1078 D C 1.859 178.175 176.300 0.026 0.000 0.962 1078 D CA 1.370 55.381 54.000 0.018 0.000 0.855 1078 D CB -0.065 40.738 40.800 0.006 0.000 0.951 1078 D HN 0.376 nan 8.370 nan 0.000 0.500 1079 V N 0.695 120.631 119.914 0.036 0.000 3.573 1079 V HA 0.013 4.131 4.120 -0.004 0.000 0.270 1079 V C 1.137 177.266 176.094 0.058 0.000 1.221 1079 V CA 0.710 63.034 62.300 0.040 0.000 1.163 1079 V CB -0.436 31.410 31.823 0.038 0.000 0.847 1079 V HN -0.115 nan 8.190 nan 0.000 0.468 1080 R N 0.467 121.010 120.500 0.072 0.000 2.346 1080 R HA 0.407 4.745 4.340 -0.004 0.000 0.311 1080 R C 0.450 176.799 176.300 0.081 0.000 0.983 1080 R CA -0.538 55.624 56.100 0.102 0.000 0.880 1080 R CB 1.454 31.840 30.300 0.143 0.000 1.100 1080 R HN 0.424 nan 8.270 nan 0.000 0.453 1081 E N 1.010 121.264 120.200 0.090 0.000 2.015 1081 E HA -0.134 4.213 4.350 -0.004 0.000 0.191 1081 E C -0.014 176.621 176.600 0.058 0.000 0.991 1081 E CA 1.246 57.686 56.400 0.067 0.000 0.802 1081 E CB 0.089 29.834 29.700 0.074 0.000 0.759 1081 E HN 0.493 nan 8.360 nan 0.000 0.447 1082 D N 1.299 121.744 120.400 0.075 0.000 2.336 1082 D HA -0.004 4.633 4.640 -0.004 0.000 0.249 1082 D C -0.300 176.038 176.300 0.064 0.000 1.213 1082 D CA 0.030 54.068 54.000 0.064 0.000 0.870 1082 D CB 0.489 41.325 40.800 0.061 0.000 1.076 1082 D HN 0.097 nan 8.370 nan 0.000 0.483 1083 D N -0.032 120.388 120.400 0.033 0.000 2.440 1083 D HA 0.044 4.681 4.640 -0.004 0.000 0.216 1083 D C 0.900 177.202 176.300 0.004 0.000 1.150 1083 D CA -0.296 53.716 54.000 0.021 0.000 0.832 1083 D CB 0.453 41.242 40.800 -0.018 0.000 0.992 1083 D HN 0.001 nan 8.370 nan 0.000 0.502 1084 S N -0.426 115.265 115.700 -0.016 0.000 2.515 1084 S HA -0.035 4.432 4.470 -0.004 0.000 0.231 1084 S C 0.119 174.518 174.600 -0.335 0.000 0.987 1084 S CA 0.396 58.528 58.200 -0.113 0.000 0.936 1084 S CB -0.273 62.793 63.200 -0.223 0.000 0.766 1084 S HN 0.431 nan 8.310 nan 0.000 0.528 1085 Y N 0.276 120.592 120.300 0.027 0.000 2.682 1085 Y HA 0.479 5.026 4.550 -0.004 0.000 0.251 1085 Y C 0.408 176.400 175.900 0.153 0.000 1.172 1085 Y CA -0.531 57.605 58.100 0.059 0.000 1.186 1085 Y CB -0.060 38.375 38.460 -0.043 0.000 1.216 1085 Y HN 0.108 nan 8.280 nan 0.000 0.540 1086 L N -0.161 121.170 121.223 0.180 0.000 2.289 1086 L HA 0.642 4.979 4.340 -0.004 0.000 0.285 1086 L C -1.267 175.655 176.870 0.087 0.000 1.049 1086 L CA -0.775 54.169 54.840 0.172 0.000 0.804 1086 L CB 0.351 42.474 42.059 0.107 0.000 1.195 1086 L HN 0.290 nan 8.230 nan 0.000 0.428 1087 F N 1.815 121.768 119.950 0.006 0.000 2.458 1087 F HA 0.614 5.139 4.527 -0.004 0.000 0.336 1087 F C 0.048 175.830 175.800 -0.030 0.000 1.114 1087 F CA -0.702 57.213 58.000 -0.141 0.000 0.987 1087 F CB 1.443 40.213 39.000 -0.384 0.000 1.130 1087 F HN 0.694 nan 8.300 nan 0.000 0.458 1088 D N 6.558 126.980 120.400 0.036 0.000 2.264 1088 D HA 0.309 4.947 4.640 -0.004 0.000 0.250 1088 D C -0.567 175.866 176.300 0.222 0.000 1.113 1088 D CA 0.155 54.214 54.000 0.100 0.000 0.871 1088 D CB 1.782 42.572 40.800 -0.017 0.000 1.167 1088 D HN 0.430 nan 8.370 nan 0.000 0.447 1089 L N 1.574 122.906 121.223 0.182 0.000 2.337 1089 L HA 0.478 4.816 4.340 -0.004 0.000 0.269 1089 L C 0.446 177.382 176.870 0.110 0.000 1.018 1089 L CA -0.326 54.605 54.840 0.152 0.000 0.876 1089 L CB 0.933 43.076 42.059 0.141 0.000 1.236 1089 L HN 0.442 nan 8.230 nan 0.000 0.436 1097 Y N 2.756 123.035 120.300 -0.034 0.000 2.615 1097 Y HA 0.858 5.406 4.550 -0.004 0.000 0.341 1097 Y C 0.016 175.952 175.900 0.060 0.000 1.089 1097 Y CA -0.894 57.203 58.100 -0.005 0.000 1.049 1097 Y CB 2.414 40.806 38.460 -0.114 0.000 1.296 1097 Y HN 0.822 nan 8.280 nan 0.000 0.470 1098 C N 1.992 121.474 119.300 0.303 0.000 2.994 1098 C HA 0.723 5.181 4.460 -0.004 0.000 0.304 1098 C C -0.988 174.163 174.990 0.268 0.000 1.273 1098 C CA -0.999 58.166 59.018 0.245 0.000 1.537 1098 C CB 1.289 29.137 27.740 0.181 0.000 2.001 1098 C HN 0.598 nan 8.230 nan 0.000 0.471 1099 I N 1.735 122.470 120.570 0.275 0.000 2.382 1099 I HA 0.371 4.538 4.170 -0.004 0.000 0.285 1099 I C -0.973 175.337 176.117 0.323 0.000 1.007 1099 I CA -0.015 61.450 61.300 0.275 0.000 1.142 1099 I CB 1.053 39.214 38.000 0.269 0.000 1.289 1099 I HN 0.460 nan 8.210 nan 0.000 0.453 1100 D N 5.361 125.906 120.400 0.243 0.000 2.280 1100 D HA 0.530 5.168 4.640 -0.004 0.000 0.236 1100 D C 0.295 176.684 176.300 0.147 0.000 1.082 1100 D CA -0.353 53.780 54.000 0.221 0.000 0.834 1100 D CB 1.979 42.896 40.800 0.194 0.000 1.100 1100 D HN 0.673 nan 8.370 nan 0.000 0.486 1101 A N 4.177 127.069 122.820 0.120 0.000 2.708 1101 A HA 0.169 4.487 4.320 -0.004 0.000 0.293 1101 A C 1.578 178.943 177.584 -0.365 0.000 1.303 1101 A CA -0.356 51.614 52.037 -0.111 0.000 0.949 1101 A CB -0.076 18.779 19.000 -0.242 0.000 1.121 1101 A HN 0.431 nan 8.150 nan 0.000 0.542 1102 R N -0.836 119.443 120.500 -0.369 0.000 2.090 1102 R HA 0.094 4.431 4.340 -0.004 0.000 0.219 1102 R C 0.756 176.642 176.300 -0.690 0.000 1.100 1102 R CA 1.906 57.551 56.100 -0.758 0.000 0.991 1102 R CB -0.461 29.428 30.300 -0.685 0.000 0.893 1102 R HN 0.479 nan 8.270 nan 0.000 0.443 1103 Y N -2.104 118.105 120.300 -0.153 0.000 2.522 1103 Y HA 0.322 4.870 4.550 -0.004 0.000 0.277 1103 Y C -0.195 175.436 175.900 -0.449 0.000 1.104 1103 Y CA -0.102 57.841 58.100 -0.261 0.000 1.260 1103 Y CB 0.335 38.661 38.460 -0.222 0.000 1.151 1103 Y HN -0.153 nan 8.280 nan 0.000 0.539 1104 Y N -0.166 120.174 120.300 0.066 0.000 2.346 1104 Y HA 0.666 5.213 4.550 -0.005 0.000 0.332 1104 Y C 0.397 176.235 175.900 -0.103 0.000 0.985 1104 Y CA -1.216 56.883 58.100 -0.001 0.000 1.112 1104 Y CB 2.044 40.499 38.460 -0.009 0.000 1.170 1104 Y HN 0.000 nan 8.280 nan 0.000 0.447 1105 G N 2.090 110.883 108.800 -0.011 0.000 2.495 1105 G HA2 0.362 4.319 3.960 -0.004 0.000 0.294 1105 G HA3 0.362 4.319 3.960 -0.004 0.000 0.294 1105 G C -1.597 173.028 174.900 -0.459 0.000 1.397 1105 G CA -1.035 43.906 45.100 -0.266 0.000 0.790 1105 G HN 0.560 nan 8.290 nan 0.000 0.486 1106 N N -1.398 116.941 118.700 -0.602 0.000 2.992 1106 N HA 0.422 5.160 4.740 -0.004 0.000 0.338 1106 N C 1.294 176.611 175.510 -0.323 0.000 1.376 1106 N CA -0.546 51.990 53.050 -0.858 0.000 0.778 1106 N CB 0.324 38.478 38.487 -0.555 0.000 1.232 1106 N HN 0.526 nan 8.380 nan 0.000 0.581 1107 I N 0.688 121.317 120.570 0.098 0.000 2.361 1107 I HA -0.186 3.981 4.170 -0.004 0.000 0.251 1107 I C 1.936 178.172 176.117 0.197 0.000 1.133 1107 I CA 1.703 63.198 61.300 0.325 0.000 1.413 1107 I CB -0.928 37.268 38.000 0.327 0.000 1.073 1107 I HN 0.653 nan 8.210 nan 0.000 0.424 1108 S N 1.353 117.088 115.700 0.058 0.000 2.474 1108 S HA -0.223 4.245 4.470 -0.004 0.000 0.235 1108 S C 2.118 176.775 174.600 0.095 0.000 0.997 1108 S CA 0.810 59.082 58.200 0.120 0.000 0.949 1108 S CB -0.909 62.450 63.200 0.266 0.000 0.766 1108 S HN 0.729 nan 8.310 nan 0.000 0.517 1109 R N 0.021 120.389 120.500 -0.220 0.000 2.285 1109 R HA 0.065 4.402 4.340 -0.004 0.000 0.213 1109 R C 0.550 176.680 176.300 -0.283 0.000 1.068 1109 R CA 1.028 56.935 56.100 -0.322 0.000 1.004 1109 R CB -0.564 29.275 30.300 -0.768 0.000 0.873 1109 R HN 0.509 nan 8.270 nan 0.000 0.467 1110 F N 0.890 120.904 119.950 0.106 0.000 2.678 1110 F HA 0.351 4.875 4.527 -0.005 0.000 0.305 1110 F C 1.156 177.045 175.800 0.150 0.000 1.090 1110 F CA -0.492 57.585 58.000 0.129 0.000 1.272 1110 F CB 0.429 39.470 39.000 0.069 0.000 1.060 1110 F HN -0.037 nan 8.300 nan 0.000 0.576 1111 I N 0.847 121.598 120.570 0.302 0.000 2.494 1111 I HA 0.187 4.355 4.170 -0.004 0.000 0.289 1111 I C 0.457 176.692 176.117 0.195 0.000 1.106 1111 I CA -0.355 61.090 61.300 0.242 0.000 1.369 1111 I CB -0.990 37.151 38.000 0.236 0.000 1.410 1111 I HN 0.061 nan 8.210 nan 0.000 0.523 1112 N N 2.807 121.563 118.700 0.093 0.000 2.354 1112 N HA 0.209 4.947 4.740 -0.004 0.000 0.246 1112 N C -0.142 175.179 175.510 -0.315 0.000 1.285 1112 N CA -0.087 52.953 53.050 -0.018 0.000 0.925 1112 N CB 0.535 39.018 38.487 -0.008 0.000 1.174 1112 N HN 0.922 nan 8.380 nan 0.000 0.478 1113 H N -0.188 118.428 119.070 -0.757 0.000 2.562 1113 H HA 0.468 5.022 4.556 -0.004 0.000 0.352 1113 H C -0.805 174.286 175.328 -0.397 0.000 1.125 1113 H CA -0.084 55.339 56.048 -1.043 0.000 1.379 1113 H CB 0.437 29.393 29.762 -1.344 0.000 1.464 1113 H HN 0.278 nan 8.280 nan 0.000 0.563 1114 L N 5.077 125.706 121.223 -0.989 0.000 2.438 1114 L HA 0.181 4.518 4.340 -0.004 0.000 0.270 1114 L C 0.360 176.867 176.870 -0.605 0.000 0.972 1114 L CA -0.914 53.600 54.840 -0.543 0.000 0.831 1114 L CB 1.960 43.861 42.059 -0.263 0.000 1.273 1114 L HN 0.815 nan 8.230 nan 0.000 0.405 1115 C N 0.028 119.177 119.300 -0.251 0.000 2.432 1115 C HA -0.079 4.379 4.460 -0.004 0.000 0.280 1115 C C 1.022 175.977 174.990 -0.057 0.000 1.353 1115 C CA 0.523 59.510 59.018 -0.051 0.000 1.766 1115 C CB -0.758 26.989 27.740 0.013 0.000 1.924 1115 C HN 0.773 nan 8.230 nan 0.000 0.509 1116 D N 0.631 120.986 120.400 -0.075 0.000 2.479 1116 D HA 0.307 4.944 4.640 -0.004 0.000 0.247 1116 D C -2.595 173.676 176.300 -0.048 0.000 1.119 1116 D CA -1.497 52.479 54.000 -0.040 0.000 0.922 1116 D CB 0.566 41.350 40.800 -0.027 0.000 1.014 1116 D HN 0.204 nan 8.370 nan 0.000 0.510 1117 P HA 0.227 nan 4.420 nan 0.000 0.279 1117 P C 0.134 177.456 177.300 0.037 0.000 1.239 1117 P CA -0.507 62.585 63.100 -0.013 0.000 0.789 1117 P CB 0.931 32.648 31.700 0.028 0.000 0.933 1118 N N 1.812 120.540 118.700 0.046 0.000 2.282 1118 N HA 0.064 4.801 4.740 -0.004 0.000 0.185 1118 N C 0.307 175.877 175.510 0.100 0.000 1.099 1118 N CA 0.110 53.198 53.050 0.063 0.000 0.878 1118 N CB -0.272 38.241 38.487 0.043 0.000 0.993 1118 N HN 0.474 nan 8.380 nan 0.000 0.481 1119 I N -2.170 118.481 120.570 0.134 0.000 2.785 1119 I HA 0.667 4.834 4.170 -0.004 0.000 0.302 1119 I C -0.978 175.308 176.117 0.282 0.000 1.069 1119 I CA -1.692 59.722 61.300 0.189 0.000 1.045 1119 I CB 2.305 40.381 38.000 0.127 0.000 1.236 1119 I HN -0.090 nan 8.210 nan 0.000 0.429 1120 I N 1.383 122.159 120.570 0.344 0.000 2.545 1120 I HA 0.731 4.899 4.170 -0.004 0.000 0.292 1120 I C -2.799 173.560 176.117 0.403 0.000 1.040 1120 I CA -2.251 59.266 61.300 0.361 0.000 1.068 1120 I CB 2.044 40.214 38.000 0.283 0.000 1.251 1120 I HN 0.320 nan 8.210 nan 0.000 0.424 1121 P HA 0.335 nan 4.420 nan 0.000 0.284 1121 P C -0.887 176.473 177.300 0.100 0.000 1.253 1121 P CA -0.373 62.761 63.100 0.058 0.000 0.800 1121 P CB 1.863 33.621 31.700 0.096 0.000 0.961 1122 V N 4.463 124.399 119.914 0.037 0.000 2.638 1122 V HA 0.363 4.480 4.120 -0.004 0.000 0.306 1122 V C 0.441 176.513 176.094 -0.036 0.000 1.052 1122 V CA -0.839 61.527 62.300 0.111 0.000 0.885 1122 V CB 1.934 33.927 31.823 0.284 0.000 0.999 1122 V HN 0.420 nan 8.190 nan 0.000 0.424 1123 R N 2.934 123.396 120.500 -0.063 0.000 2.296 1123 R HA 0.585 4.922 4.340 -0.004 0.000 0.323 1123 R C -0.859 175.266 176.300 -0.291 0.000 1.067 1123 R CA -0.132 55.842 56.100 -0.209 0.000 0.946 1123 R CB 0.949 31.164 30.300 -0.141 0.000 0.991 1123 R HN 0.526 nan 8.270 nan 0.000 0.448 1124 V N 4.361 124.006 119.914 -0.447 0.000 2.680 1124 V HA 0.506 4.623 4.120 -0.004 0.000 0.309 1124 V C -0.646 175.002 176.094 -0.744 0.000 1.052 1124 V CA -0.878 61.181 62.300 -0.402 0.000 0.908 1124 V CB 1.698 33.439 31.823 -0.137 0.000 1.001 1124 V HN 0.480 nan 8.190 nan 0.000 0.431 1125 F N 3.024 122.785 119.950 -0.314 0.000 2.495 1125 F HA 0.740 5.264 4.527 -0.005 0.000 0.327 1125 F C 0.496 176.178 175.800 -0.197 0.000 1.103 1125 F CA -0.398 57.399 58.000 -0.339 0.000 0.949 1125 F CB 2.014 40.711 39.000 -0.504 0.000 1.142 1125 F HN 0.410 nan 8.300 nan 0.000 0.457 1126 M N 0.983 120.551 119.600 -0.052 0.000 2.980 1126 M HA 0.270 4.747 4.480 -0.004 0.000 0.163 1126 M C 1.282 177.585 176.300 0.005 0.000 2.004 1126 M CA -0.058 55.231 55.300 -0.018 0.000 1.585 1126 M CB -0.062 32.497 32.600 -0.068 0.000 1.125 1126 M HN 0.456 nan 8.290 nan 0.000 0.648 1127 L N 0.440 121.648 121.223 -0.026 0.000 2.265 1127 L HA -0.093 4.244 4.340 -0.004 0.000 0.215 1127 L C 0.481 177.420 176.870 0.114 0.000 1.117 1127 L CA 0.774 55.637 54.840 0.038 0.000 0.782 1127 L CB -1.039 41.045 42.059 0.041 0.000 0.914 1127 L HN 0.536 nan 8.230 nan 0.000 0.441 1128 H N -3.375 115.767 119.070 0.120 0.000 2.907 1128 H HA 0.464 5.017 4.556 -0.005 0.000 0.361 1128 H C -0.488 174.981 175.328 0.234 0.000 1.194 1128 H CA -1.012 55.125 56.048 0.147 0.000 1.152 1128 H CB 1.134 30.964 29.762 0.114 0.000 1.867 1128 H HN -0.145 nan 8.280 nan 0.000 0.561 1129 Q N -0.118 119.929 119.800 0.413 0.000 2.089 1129 Q HA 0.118 4.455 4.340 -0.004 0.000 0.248 1129 Q C -0.834 175.315 176.000 0.248 0.000 0.828 1129 Q CA -0.313 55.645 55.803 0.259 0.000 1.102 1129 Q CB 0.829 29.682 28.738 0.192 0.000 1.221 1129 Q HN 0.585 nan 8.270 nan 0.000 0.455 1130 D N 1.182 121.901 120.400 0.532 0.000 2.367 1130 D HA 0.013 4.651 4.640 -0.004 0.000 0.255 1130 D C 0.841 177.392 176.300 0.419 0.000 1.300 1130 D CA 0.140 54.352 54.000 0.353 0.000 0.959 1130 D CB 0.699 41.652 40.800 0.255 0.000 1.064 1130 D HN 0.357 nan 8.370 nan 0.000 0.509 1131 L N 3.444 124.789 121.223 0.202 0.000 2.447 1131 L HA -0.142 4.195 4.340 -0.004 0.000 0.225 1131 L C 2.415 179.423 176.870 0.230 0.000 1.148 1131 L CA 0.784 55.753 54.840 0.215 0.000 0.808 1131 L CB -0.149 41.946 42.059 0.060 0.000 0.928 1131 L HN 0.264 nan 8.230 nan 0.000 0.448 1132 R N -0.644 119.884 120.500 0.046 0.000 2.153 1132 R HA -0.011 4.326 4.340 -0.004 0.000 0.218 1132 R C 0.085 176.030 176.300 -0.591 0.000 1.072 1132 R CA 0.745 56.657 56.100 -0.314 0.000 0.990 1132 R CB 0.072 29.972 30.300 -0.666 0.000 0.889 1132 R HN 0.178 nan 8.270 nan 0.000 0.452 1133 F N 1.834 121.839 119.950 0.092 0.000 2.471 1133 F HA 0.321 4.846 4.527 -0.003 0.000 0.318 1133 F C -2.103 173.751 175.800 0.090 0.000 1.308 1133 F CA -2.931 55.100 58.000 0.052 0.000 1.162 1133 F CB 0.760 39.740 39.000 -0.033 0.000 1.383 1133 F HN -0.183 nan 8.300 nan 0.000 0.552 1134 P HA 0.213 nan 4.420 nan 0.000 0.275 1134 P C -0.408 176.687 177.300 -0.341 0.000 1.228 1134 P CA -0.392 62.399 63.100 -0.515 0.000 0.786 1134 P CB 1.086 32.467 31.700 -0.531 0.000 0.927 1135 R N 1.995 122.224 120.500 -0.452 0.000 2.312 1135 R HA 0.415 4.752 4.340 -0.004 0.000 0.311 1135 R C 0.026 176.119 176.300 -0.345 0.000 1.004 1135 R CA -0.893 55.024 56.100 -0.305 0.000 0.902 1135 R CB 0.598 30.747 30.300 -0.251 0.000 1.073 1135 R HN 0.418 nan 8.270 nan 0.000 0.457 1136 I N 2.905 123.239 120.570 -0.394 0.000 2.379 1136 I HA 0.199 4.366 4.170 -0.004 0.000 0.290 1136 I C 0.410 176.203 176.117 -0.539 0.000 1.063 1136 I CA -0.200 60.754 61.300 -0.577 0.000 1.351 1136 I CB 0.682 38.062 38.000 -1.034 0.000 1.410 1136 I HN 0.629 nan 8.210 nan 0.000 0.505 1137 A N 7.475 130.054 122.820 -0.401 0.000 2.318 1137 A HA 0.737 5.055 4.320 -0.004 0.000 0.317 1137 A C -0.904 176.480 177.584 -0.333 0.000 1.159 1137 A CA -0.456 51.444 52.037 -0.227 0.000 0.799 1137 A CB 0.484 19.496 19.000 0.019 0.000 1.194 1137 A HN 0.396 nan 8.150 nan 0.000 0.479 1138 F N 1.688 121.522 119.950 -0.194 0.000 2.411 1138 F HA 0.610 5.134 4.527 -0.004 0.000 0.350 1138 F C -0.340 175.267 175.800 -0.322 0.000 1.114 1138 F CA -0.201 57.687 58.000 -0.188 0.000 1.135 1138 F CB 0.882 39.769 39.000 -0.188 0.000 1.120 1138 F HN 0.425 nan 8.300 nan 0.000 0.495 1139 F N 0.518 120.594 119.950 0.209 0.000 2.551 1139 F HA 0.386 4.911 4.527 -0.004 0.000 0.316 1139 F C 0.060 175.927 175.800 0.113 0.000 1.089 1139 F CA -1.240 56.841 58.000 0.135 0.000 0.915 1139 F CB 1.903 40.951 39.000 0.080 0.000 1.186 1139 F HN 0.360 nan 8.300 nan 0.000 0.456 1140 S N 0.102 115.960 115.700 0.264 0.000 2.481 1140 S HA 0.095 4.563 4.470 -0.004 0.000 0.282 1140 S C 0.825 175.525 174.600 0.167 0.000 1.243 1140 S CA -0.127 58.177 58.200 0.173 0.000 1.078 1140 S CB 0.754 64.028 63.200 0.123 0.000 0.916 1140 S HN 0.745 nan 8.310 nan 0.000 0.495 1141 S N 2.558 118.348 115.700 0.150 0.000 2.603 1141 S HA 0.151 4.619 4.470 -0.004 0.000 0.220 1141 S C 0.528 175.185 174.600 0.096 0.000 0.967 1141 S CA -0.498 57.780 58.200 0.130 0.000 0.920 1141 S CB -0.571 62.711 63.200 0.138 0.000 0.773 1141 S HN 0.997 nan 8.310 nan 0.000 0.529 1142 R N -0.876 119.676 120.500 0.086 0.000 2.741 1142 R HA 0.425 4.762 4.340 -0.004 0.000 0.274 1142 R C -2.252 174.085 176.300 0.062 0.000 1.029 1142 R CA -1.048 55.092 56.100 0.067 0.000 0.880 1142 R CB -0.053 30.279 30.300 0.054 0.000 1.264 1142 R HN -0.101 nan 8.270 nan 0.000 0.465 1143 D N 1.141 121.571 120.400 0.051 0.000 2.390 1143 D HA 0.251 4.888 4.640 -0.004 0.000 0.249 1143 D C -0.137 176.185 176.300 0.037 0.000 1.144 1143 D CA 0.384 54.411 54.000 0.045 0.000 0.880 1143 D CB 1.055 41.877 40.800 0.038 0.000 1.182 1143 D HN 0.275 nan 8.370 nan 0.000 0.451 1144 I N 2.090 122.681 120.570 0.035 0.000 2.354 1144 I HA 0.137 4.305 4.170 -0.004 0.000 0.292 1144 I C 0.889 177.016 176.117 0.017 0.000 0.989 1144 I CA -0.705 60.611 61.300 0.026 0.000 1.188 1144 I CB 1.343 39.360 38.000 0.028 0.000 1.342 1144 I HN -0.038 nan 8.210 nan 0.000 0.457 1145 R N 2.566 123.072 120.500 0.010 0.000 2.649 1145 R HA 0.364 4.701 4.340 -0.004 0.000 0.270 1145 R C -0.038 176.257 176.300 -0.007 0.000 1.105 1145 R CA -0.680 55.421 56.100 0.002 0.000 1.193 1145 R CB 0.787 31.086 30.300 -0.000 0.000 1.120 1145 R HN 0.660 nan 8.270 nan 0.000 0.561 1146 T N 0.810 115.356 114.554 -0.013 0.000 2.901 1146 T HA 0.387 4.735 4.350 -0.004 0.000 0.301 1146 T C 1.497 176.171 174.700 -0.044 0.000 1.012 1146 T CA 0.608 62.693 62.100 -0.026 0.000 1.135 1146 T CB 0.850 69.704 68.868 -0.023 0.000 0.936 1146 T HN 0.976 nan 8.240 nan 0.000 0.539 1147 G N 2.088 110.847 108.800 -0.070 0.000 2.234 1147 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.260 1147 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.260 1147 G C 0.064 174.893 174.900 -0.118 0.000 0.987 1147 G CA 0.288 45.316 45.100 -0.119 0.000 0.625 1147 G HN 0.831 nan 8.290 nan 0.000 0.532 1148 E N 1.266 121.432 120.200 -0.057 0.000 2.376 1148 E HA 0.297 4.644 4.350 -0.004 0.000 0.266 1148 E C 0.301 176.900 176.600 -0.001 0.000 1.009 1148 E CA -0.257 56.129 56.400 -0.023 0.000 0.902 1148 E CB 0.259 29.956 29.700 -0.005 0.000 0.972 1148 E HN 0.457 nan 8.360 nan 0.000 0.439 1149 E N 3.749 123.974 120.200 0.043 0.000 2.344 1149 E HA 0.079 4.426 4.350 -0.004 0.000 0.270 1149 E C -0.750 175.894 176.600 0.074 0.000 1.021 1149 E CA -0.439 56.030 56.400 0.114 0.000 0.887 1149 E CB 0.600 30.415 29.700 0.192 0.000 0.997 1149 E HN 0.376 nan 8.360 nan 0.000 0.429 1150 L N 2.980 124.252 121.223 0.083 0.000 2.350 1150 L HA 0.544 4.881 4.340 -0.004 0.000 0.275 1150 L C 0.572 177.467 176.870 0.041 0.000 1.099 1150 L CA 0.124 54.995 54.840 0.052 0.000 0.808 1150 L CB 1.595 43.679 42.059 0.041 0.000 1.149 1150 L HN 0.602 nan 8.230 nan 0.000 0.442 1151 G N 1.923 110.737 108.800 0.023 0.000 2.702 1151 G HA2 0.580 4.537 3.960 -0.004 0.000 0.296 1151 G HA3 0.580 4.537 3.960 -0.004 0.000 0.296 1151 G C -1.628 173.291 174.900 0.033 0.000 1.463 1151 G CA -0.603 44.480 45.100 -0.028 0.000 0.890 1151 G HN 0.435 nan 8.290 nan 0.000 0.534 1152 F N -0.390 119.505 119.950 -0.092 0.000 2.611 1152 F HA 0.769 5.294 4.527 -0.004 0.000 0.324 1152 F C -0.579 175.209 175.800 -0.021 0.000 1.061 1152 F CA -1.525 56.473 58.000 -0.003 0.000 0.954 1152 F CB 1.834 40.902 39.000 0.113 0.000 1.301 1152 F HN 0.326 nan 8.300 nan 0.000 0.482 1153 D N 1.321 121.830 120.400 0.181 0.000 2.339 1153 D HA 0.051 4.689 4.640 -0.004 0.000 0.256 1153 D C 0.312 176.837 176.300 0.374 0.000 1.214 1153 D CA 0.184 54.280 54.000 0.159 0.000 0.877 1153 D CB 0.493 41.419 40.800 0.210 0.000 1.111 1153 D HN 0.549 nan 8.370 nan 0.000 0.478 1154 Y N 2.512 122.893 120.300 0.134 0.000 2.509 1154 Y HA 0.109 4.656 4.550 -0.004 0.000 0.293 1154 Y C 1.792 177.660 175.900 -0.052 0.000 1.133 1154 Y CA 0.599 58.607 58.100 -0.153 0.000 1.283 1154 Y CB -0.518 37.535 38.460 -0.679 0.000 1.001 1154 Y HN 0.653 nan 8.280 nan 0.000 0.555 1155 G N 0.063 109.014 108.800 0.252 0.000 2.712 1155 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.683 1155 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.683 1155 G C 0.023 175.045 174.900 0.203 0.000 1.320 1155 G CA -0.248 44.971 45.100 0.198 0.000 0.847 1155 G HN 0.120 nan 8.290 nan 0.000 0.553 1156 D N 0.346 120.869 120.400 0.205 0.000 2.224 1156 D HA 0.024 4.661 4.640 -0.004 0.000 0.205 1156 D C 2.878 179.255 176.300 0.128 0.000 0.965 1156 D CA 1.957 56.094 54.000 0.229 0.000 0.852 1156 D CB -0.241 40.685 40.800 0.211 0.000 0.947 1156 D HN 0.877 nan 8.370 nan 0.000 0.494 1157 R N 0.409 120.950 120.500 0.069 0.000 2.200 1157 R HA -0.124 4.213 4.340 -0.004 0.000 0.234 1157 R C 1.946 178.216 176.300 -0.051 0.000 1.127 1157 R CA 1.204 57.308 56.100 0.006 0.000 0.989 1157 R CB -1.744 28.553 30.300 -0.005 0.000 0.869 1157 R HN 0.335 nan 8.270 nan 0.000 0.459 1158 F N -1.018 118.782 119.950 -0.250 0.000 2.147 1158 F HA 0.058 4.582 4.527 -0.004 0.000 0.291 1158 F C 1.886 177.338 175.800 -0.580 0.000 1.093 1158 F CA 1.150 58.872 58.000 -0.463 0.000 1.263 1158 F CB -0.065 38.568 39.000 -0.612 0.000 1.036 1158 F HN 0.272 nan 8.300 nan 0.000 0.481 1159 W N 0.803 122.026 121.300 -0.129 0.000 2.467 1159 W HA -0.071 4.587 4.660 -0.004 0.000 0.275 1159 W C 1.784 178.177 176.519 -0.210 0.000 1.239 1159 W CA 0.748 57.941 57.345 -0.255 0.000 1.266 1159 W CB -0.440 28.824 29.460 -0.328 0.000 1.112 1159 W HN -0.016 nan 8.180 nan 0.000 0.576 1160 D N 0.108 120.520 120.400 0.021 0.000 2.277 1160 D HA -0.086 4.551 4.640 -0.004 0.000 0.208 1160 D C 2.404 178.639 176.300 -0.107 0.000 0.962 1160 D CA 1.713 55.706 54.000 -0.012 0.000 0.865 1160 D CB -0.550 40.259 40.800 0.016 0.000 0.939 1160 D HN 0.194 nan 8.370 nan 0.000 0.510 1161 I N -0.220 120.222 120.570 -0.213 0.000 2.703 1161 I HA 0.080 4.247 4.170 -0.004 0.000 0.259 1161 I C 1.077 176.981 176.117 -0.354 0.000 1.151 1161 I CA 0.960 62.100 61.300 -0.266 0.000 1.470 1161 I CB -0.227 37.591 38.000 -0.303 0.000 1.112 1161 I HN -0.139 nan 8.210 nan 0.000 0.437 1162 K N 2.168 122.247 120.400 -0.535 0.000 2.724 1162 K HA 0.666 4.984 4.320 -0.004 0.000 0.198 1162 K C 0.105 176.419 176.600 -0.476 0.000 1.099 1162 K CA 0.516 56.411 56.287 -0.653 0.000 1.025 1162 K CB 0.537 32.318 32.500 -1.199 0.000 1.509 1162 K HN 0.676 nan 8.250 nan 0.000 0.564 1166 F N 0.240 120.221 119.950 0.051 0.000 2.654 1166 F HA 0.719 5.243 4.527 -0.004 0.000 0.308 1166 F C -0.524 175.404 175.800 0.213 0.000 1.108 1166 F CA -1.110 56.953 58.000 0.105 0.000 0.957 1166 F CB 0.985 40.047 39.000 0.103 0.000 1.309 1166 F HN 0.356 nan 8.300 nan 0.000 0.446 1167 T N -1.258 113.498 114.554 0.337 0.000 2.923 1167 T HA 0.447 4.795 4.350 -0.004 0.000 0.281 1167 T C -0.417 174.441 174.700 0.264 0.000 0.995 1167 T CA -0.879 61.340 62.100 0.198 0.000 0.985 1167 T CB 1.483 70.382 68.868 0.051 0.000 1.114 1167 T HN 1.028 nan 8.240 nan 0.000 0.548 1168 C N 1.746 120.968 119.300 -0.131 0.000 2.637 1168 C HA 0.249 4.707 4.460 -0.004 0.000 0.418 1168 C C 1.156 176.155 174.990 0.016 0.000 1.319 1168 C CA -0.170 58.770 59.018 -0.129 0.000 1.949 1168 C CB -0.670 26.778 27.740 -0.486 0.000 2.639 1168 C HN 0.836 nan 8.230 nan 0.000 0.594 1169 Q N 3.518 123.369 119.800 0.086 0.000 2.172 1169 Q HA 0.072 4.409 4.340 -0.004 0.000 0.217 1169 Q C 1.682 177.697 176.000 0.026 0.000 0.832 1169 Q CA 0.157 55.989 55.803 0.049 0.000 1.010 1169 Q CB -0.259 28.512 28.738 0.055 0.000 1.133 1169 Q HN 1.051 nan 8.270 nan 0.000 0.489 1170 C N -0.885 118.428 119.300 0.021 0.000 2.422 1170 C HA 0.154 4.611 4.460 -0.004 0.000 0.279 1170 C C 1.726 176.711 174.990 -0.008 0.000 1.305 1170 C CA 0.641 59.661 59.018 0.003 0.000 1.757 1170 C CB -1.216 26.518 27.740 -0.010 0.000 1.962 1170 C HN 0.649 nan 8.230 nan 0.000 0.499 1171 G N 0.334 109.125 108.800 -0.015 0.000 2.198 1171 G HA2 0.097 4.055 3.960 -0.004 0.000 0.260 1171 G HA3 0.097 4.055 3.960 -0.004 0.000 0.260 1171 G C 0.137 175.025 174.900 -0.021 0.000 1.025 1171 G CA 0.811 45.901 45.100 -0.017 0.000 0.769 1171 G HN 1.422 nan 8.290 nan 0.000 0.507 1172 S N -0.851 114.832 115.700 -0.028 0.000 2.592 1172 S HA 0.769 5.237 4.470 -0.004 0.000 0.271 1172 S C 1.334 175.915 174.600 -0.031 0.000 1.326 1172 S CA 1.183 59.366 58.200 -0.029 0.000 1.024 1172 S CB 0.467 63.646 63.200 -0.035 0.000 0.921 1172 S HN 1.644 nan 8.310 nan 0.000 0.527 1173 E N 0.993 121.178 120.200 -0.025 0.000 2.106 1173 E HA 0.089 4.437 4.350 -0.004 0.000 0.192 1173 E C 1.599 178.180 176.600 -0.032 0.000 0.984 1173 E CA 1.777 58.162 56.400 -0.025 0.000 0.806 1173 E CB -1.050 28.639 29.700 -0.019 0.000 0.750 1173 E HN 1.054 nan 8.360 nan 0.000 0.458 1174 K N 0.013 120.394 120.400 -0.032 0.000 2.811 1174 K HA 0.506 4.824 4.320 -0.004 0.000 0.217 1174 K C 0.457 177.026 176.600 -0.051 0.000 1.115 1174 K CA 0.149 56.414 56.287 -0.037 0.000 1.179 1174 K CB -1.387 31.097 32.500 -0.026 0.000 0.994 1174 K HN 0.560 nan 8.250 nan 0.000 0.464 1175 C N 0.635 119.898 119.300 -0.061 0.000 2.689 1175 C HA 0.568 5.025 4.460 -0.004 0.000 0.409 1175 C C 1.663 176.575 174.990 -0.132 0.000 1.293 1175 C CA 1.183 60.151 59.018 -0.083 0.000 2.136 1175 C CB 0.507 28.197 27.740 -0.083 0.000 2.719 1175 C HN 0.769 nan 8.230 nan 0.000 0.644 1176 K N 1.829 122.107 120.400 -0.203 0.000 2.588 1176 K HA 0.226 4.544 4.320 -0.004 0.000 0.216 1176 K C 0.849 177.047 176.600 -0.670 0.000 1.382 1176 K CA 0.165 56.228 56.287 -0.373 0.000 1.008 1176 K CB -0.233 32.040 32.500 -0.378 0.000 1.138 1176 K HN 0.906 nan 8.250 nan 0.000 0.619 1177 H N 0.607 119.451 119.070 -0.376 0.000 2.767 1177 H HA 0.208 4.762 4.556 -0.004 0.000 0.260 1177 H C 0.243 175.252 175.328 -0.530 0.000 1.172 1177 H CA 0.407 56.078 56.048 -0.628 0.000 1.048 1177 H CB 0.655 29.563 29.762 -1.422 0.000 1.697 1177 H HN 0.483 nan 8.280 nan 0.000 0.606 1178 S N -0.205 115.347 115.700 -0.246 0.000 2.655 1178 S HA 0.436 4.903 4.470 -0.004 0.000 0.265 1178 S C 1.675 176.208 174.600 -0.112 0.000 1.240 1178 S CA -0.108 57.998 58.200 -0.156 0.000 0.986 1178 S CB 1.906 65.040 63.200 -0.110 0.000 0.985 1178 S HN 0.220 nan 8.310 nan 0.000 0.562 1179 A N -0.004 122.778 122.820 -0.064 0.000 1.969 1179 A HA -0.046 4.272 4.320 -0.004 0.000 0.218 1179 A C 2.090 179.646 177.584 -0.047 0.000 1.169 1179 A CA 1.494 53.505 52.037 -0.042 0.000 0.635 1179 A CB -1.040 17.949 19.000 -0.018 0.000 0.810 1179 A HN 0.970 nan 8.150 nan 0.000 0.445 1180 E N -0.359 119.810 120.200 -0.052 0.000 2.077 1180 E HA -0.120 4.227 4.350 -0.004 0.000 0.193 1180 E C 2.105 178.668 176.600 -0.062 0.000 0.989 1180 E CA 0.980 57.350 56.400 -0.050 0.000 0.800 1180 E CB -0.159 29.513 29.700 -0.048 0.000 0.746 1180 E HN 0.591 nan 8.360 nan 0.000 0.452 1181 A N 0.649 123.417 122.820 -0.087 0.000 1.975 1181 A HA -0.004 4.313 4.320 -0.004 0.000 0.215 1181 A C 2.383 179.906 177.584 -0.101 0.000 1.170 1181 A CA 1.095 53.068 52.037 -0.106 0.000 0.656 1181 A CB -0.648 18.259 19.000 -0.155 0.000 0.821 1181 A HN 0.314 nan 8.150 nan 0.000 0.449 1182 I N -0.852 119.663 120.570 -0.091 0.000 2.493 1182 I HA 0.181 4.349 4.170 -0.004 0.000 0.254 1182 I C 2.671 178.760 176.117 -0.047 0.000 1.160 1182 I CA 2.071 63.331 61.300 -0.066 0.000 1.445 1182 I CB -1.750 36.219 38.000 -0.051 0.000 1.086 1182 I HN 0.509 nan 8.210 nan 0.000 0.433 1183 A N 0.333 123.127 122.820 -0.044 0.000 1.898 1183 A HA 0.188 4.505 4.320 -0.004 0.000 0.216 1183 A C 2.536 180.100 177.584 -0.034 0.000 1.181 1183 A CA 2.524 54.541 52.037 -0.033 0.000 0.620 1183 A CB -1.100 17.881 19.000 -0.030 0.000 0.819 1183 A HN 1.503 nan 8.150 nan 0.000 0.442 1184 L N -0.827 120.371 121.223 -0.042 0.000 2.201 1184 L HA 0.184 4.521 4.340 -0.004 0.000 0.212 1184 L C 2.621 179.467 176.870 -0.040 0.000 1.105 1184 L CA 2.632 57.448 54.840 -0.040 0.000 0.775 1184 L CB -2.310 39.721 42.059 -0.046 0.000 0.913 1184 L HN 0.731 nan 8.230 nan 0.000 0.440 1185 E N -0.459 119.713 120.200 -0.046 0.000 2.047 1185 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 1185 E C 2.232 178.815 176.600 -0.028 0.000 0.987 1185 E CA 2.360 58.735 56.400 -0.042 0.000 0.799 1185 E CB -1.050 28.619 29.700 -0.050 0.000 0.752 1185 E HN 1.014 nan 8.360 nan 0.000 0.449 1186 Q N -0.124 119.661 119.800 -0.025 0.000 2.172 1186 Q HA 0.375 4.712 4.340 -0.004 0.000 0.200 1186 Q C 2.147 178.136 176.000 -0.017 0.000 0.964 1186 Q CA 1.466 57.258 55.803 -0.019 0.000 0.855 1186 Q CB -0.898 27.830 28.738 -0.017 0.000 0.918 1186 Q HN 0.966 nan 8.270 nan 0.000 0.444 1187 S N 0.000 115.688 115.700 -0.020 0.000 2.498 1187 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 1187 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1187 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 1187 S HN 0.000 nan 8.310 nan 0.000 0.517