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 1fnu_1_D DATA FIRST_RESID 901 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 901 Q HA 0.000 nan 4.340 nan 0.000 0.214 901 Q C 0.000 176.131 176.000 0.218 0.000 1.003 901 Q CA 0.000 55.908 55.803 0.175 0.000 1.022 901 Q CB 0.000 28.855 28.738 0.196 0.000 1.108 902 Q N 0.743 120.617 119.800 0.122 0.000 2.379 902 Q HA -0.053 4.288 4.340 0.001 0.000 0.320 902 Q C -0.647 175.379 176.000 0.043 0.000 1.153 902 Q CA 0.918 56.758 55.803 0.063 0.000 0.993 902 Q CB 0.399 29.146 28.738 0.015 0.000 1.265 902 Q HN 0.304 nan 8.270 nan 0.000 0.423 903 D N 3.570 123.908 120.400 -0.103 0.000 2.515 903 D HA 0.042 4.682 4.640 0.001 0.000 0.230 903 D C -1.941 174.070 176.300 -0.482 0.000 1.181 903 D CA -0.225 53.545 54.000 -0.384 0.000 0.875 903 D CB -0.246 40.325 40.800 -0.381 0.000 1.213 903 D HN 0.461 nan 8.370 nan 0.000 0.478 904 P HA 0.075 nan 4.420 nan 0.000 0.272 904 P C -0.525 176.447 177.300 -0.547 0.000 1.223 904 P CA -0.342 62.266 63.100 -0.820 0.000 0.784 904 P CB 0.703 31.395 31.700 -1.679 0.000 0.923 905 D N 2.151 122.362 120.400 -0.315 0.000 2.229 905 D HA 0.255 4.896 4.640 0.001 0.000 0.249 905 D C -1.842 174.334 176.300 -0.207 0.000 1.027 905 D CA -2.249 51.622 54.000 -0.216 0.000 0.923 905 D CB 0.387 41.113 40.800 -0.123 0.000 1.174 905 D HN 0.019 nan 8.370 nan 0.000 0.443 906 P HA -0.295 nan 4.420 nan 0.000 0.207 906 P C 1.335 178.590 177.300 -0.074 0.000 1.115 906 P CA 2.862 65.897 63.100 -0.108 0.000 0.956 906 P CB -0.258 31.404 31.700 -0.062 0.000 0.774 907 S N -0.856 114.821 115.700 -0.039 0.000 2.464 907 S HA -0.326 4.145 4.470 0.001 0.000 0.255 907 S C 1.660 176.264 174.600 0.005 0.000 1.027 907 S CA 1.610 59.807 58.200 -0.006 0.000 0.994 907 S CB -1.378 61.822 63.200 0.000 0.000 0.769 907 S HN 0.365 nan 8.310 nan 0.000 0.502 908 Q N 0.133 119.912 119.800 -0.036 0.000 2.451 908 Q HA 0.319 4.660 4.340 0.001 0.000 0.206 908 Q C -0.068 175.935 176.000 0.005 0.000 0.947 908 Q CA 0.170 55.969 55.803 -0.006 0.000 0.937 908 Q CB -0.039 28.684 28.738 -0.025 0.000 1.025 908 Q HN 0.600 nan 8.270 nan 0.000 0.511 909 L N 1.071 122.286 121.223 -0.014 0.000 2.289 909 L HA 0.276 4.617 4.340 0.001 0.000 0.285 909 L C -0.066 176.911 176.870 0.178 0.000 1.049 909 L CA -0.603 54.264 54.840 0.045 0.000 0.804 909 L CB 0.840 42.924 42.059 0.041 0.000 1.195 909 L HN 0.136 nan 8.230 nan 0.000 0.428 910 H N 2.930 122.147 119.070 0.245 0.000 2.886 910 H HA 0.115 4.671 4.556 0.001 0.000 0.329 910 H C -0.209 175.233 175.328 0.190 0.000 1.044 910 H CA -0.401 55.778 56.048 0.218 0.000 1.456 910 H CB 0.541 30.469 29.762 0.277 0.000 1.464 910 H HN 0.386 nan 8.280 nan 0.000 0.573 911 R N 2.110 122.734 120.500 0.207 0.000 2.220 911 R HA -0.012 4.329 4.340 0.001 0.000 0.340 911 R C 1.328 177.566 176.300 -0.104 0.000 1.076 911 R CA -0.082 56.047 56.100 0.049 0.000 0.920 911 R CB 0.836 31.160 30.300 0.040 0.000 1.062 911 R HN 0.737 nan 8.270 nan 0.000 0.469 912 S N 1.763 117.216 115.700 -0.412 0.000 2.407 912 S HA -0.228 4.243 4.470 0.001 0.000 0.235 912 S C 1.712 176.145 174.600 -0.278 0.000 1.036 912 S CA 1.900 59.696 58.200 -0.674 0.000 1.013 912 S CB -0.137 62.201 63.200 -1.437 0.000 0.820 912 S HN 0.661 nan 8.310 nan 0.000 0.476 913 S N 0.965 116.562 115.700 -0.171 0.000 2.561 913 S HA 0.240 4.711 4.470 0.001 0.000 0.225 913 S C 1.558 176.137 174.600 -0.035 0.000 0.977 913 S CA 0.492 58.642 58.200 -0.083 0.000 0.926 913 S CB -0.545 62.619 63.200 -0.060 0.000 0.769 913 S HN 0.592 nan 8.310 nan 0.000 0.533 914 L N 1.095 122.302 121.223 -0.027 0.000 2.554 914 L HA 0.263 4.604 4.340 0.001 0.000 0.225 914 L C 0.247 177.133 176.870 0.026 0.000 1.104 914 L CA -0.162 54.682 54.840 0.007 0.000 0.866 914 L CB -0.054 42.015 42.059 0.016 0.000 1.047 914 L HN 0.149 nan 8.230 nan 0.000 0.468 915 V N 2.218 122.141 119.914 0.015 0.000 2.540 915 V HA -0.039 4.082 4.120 0.001 0.000 0.297 915 V C 0.280 176.446 176.094 0.120 0.000 1.024 915 V CA -0.052 62.286 62.300 0.063 0.000 1.105 915 V CB 0.475 32.314 31.823 0.027 0.000 0.938 915 V HN 0.314 nan 8.190 nan 0.000 0.482 916 K N 4.452 124.967 120.400 0.192 0.000 2.138 916 K HA 0.490 4.810 4.320 0.001 0.000 0.263 916 K C 0.146 176.906 176.600 0.266 0.000 0.965 916 K CA -0.601 55.790 56.287 0.172 0.000 0.868 916 K CB 0.601 33.173 32.500 0.120 0.000 1.083 916 K HN 0.397 nan 8.250 nan 0.000 0.443 917 N N 1.119 119.932 118.700 0.188 0.000 2.740 917 N HA -0.165 4.576 4.740 0.001 0.000 0.248 917 N C 0.045 175.756 175.510 0.335 0.000 1.062 917 N CA 0.753 53.922 53.050 0.199 0.000 0.704 917 N CB -0.962 37.585 38.487 0.099 0.000 0.968 917 N HN 0.712 nan 8.380 nan 0.000 0.547 918 L N 1.218 122.604 121.223 0.271 0.000 2.265 918 L HA -0.163 4.178 4.340 0.001 0.000 0.215 918 L C 2.583 179.587 176.870 0.225 0.000 1.117 918 L CA 1.915 56.904 54.840 0.250 0.000 0.782 918 L CB -0.254 41.909 42.059 0.174 0.000 0.914 918 L HN 0.394 nan 8.230 nan 0.000 0.441 919 Q N -1.012 118.909 119.800 0.201 0.000 2.226 919 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 919 Q C 1.330 177.514 176.000 0.306 0.000 0.975 919 Q CA 1.734 57.641 55.803 0.173 0.000 0.866 919 Q CB -1.018 27.831 28.738 0.186 0.000 0.915 919 Q HN 0.556 nan 8.270 nan 0.000 0.440 920 N N 0.705 119.627 118.700 0.369 0.000 2.453 920 N HA -0.038 4.703 4.740 0.001 0.000 0.183 920 N C 1.648 177.328 175.510 0.283 0.000 1.041 920 N CA 0.732 54.011 53.050 0.382 0.000 0.900 920 N CB 0.001 38.639 38.487 0.251 0.000 0.961 920 N HN 0.271 nan 8.380 nan 0.000 0.443 921 I N 0.049 120.723 120.570 0.174 0.000 2.400 921 I HA -0.183 3.987 4.170 0.001 0.000 0.248 921 I C 2.154 178.130 176.117 -0.235 0.000 1.109 921 I CA 0.571 61.785 61.300 -0.144 0.000 1.425 921 I CB -1.131 36.625 38.000 -0.407 0.000 1.094 921 I HN 0.067 nan 8.210 nan 0.000 0.425 922 Y N 1.924 122.040 120.300 -0.306 0.000 2.081 922 Y HA -0.318 4.233 4.550 0.001 0.000 0.280 922 Y C 2.454 178.243 175.900 -0.185 0.000 1.163 922 Y CA 1.809 59.760 58.100 -0.248 0.000 1.135 922 Y CB -0.892 37.407 38.460 -0.269 0.000 0.970 922 Y HN 0.015 nan 8.280 nan 0.000 0.498 923 F N 0.164 120.105 119.950 -0.014 0.000 2.192 923 F HA -0.266 4.261 4.527 0.001 0.000 0.301 923 F C 2.241 177.960 175.800 -0.135 0.000 1.079 923 F CA 1.468 59.394 58.000 -0.122 0.000 1.303 923 F CB -0.828 38.211 39.000 0.066 0.000 1.024 923 F HN 0.130 nan 8.300 nan 0.000 0.494 924 L N -2.062 119.140 121.223 -0.035 0.000 2.072 924 L HA -0.217 4.123 4.340 0.001 0.000 0.205 924 L C 2.100 178.845 176.870 -0.209 0.000 1.079 924 L CA 1.299 56.032 54.840 -0.178 0.000 0.752 924 L CB -0.755 41.056 42.059 -0.413 0.000 0.906 924 L HN 0.103 nan 8.230 nan 0.000 0.436 925 Y N -0.630 119.698 120.300 0.047 0.000 2.490 925 Y HA -0.093 4.457 4.550 0.001 0.000 0.285 925 Y C 2.506 178.414 175.900 0.014 0.000 1.117 925 Y CA 0.544 58.712 58.100 0.113 0.000 1.262 925 Y CB -0.072 38.424 38.460 0.060 0.000 1.043 925 Y HN 0.125 nan 8.280 nan 0.000 0.553 926 E N 0.514 120.650 120.200 -0.107 0.000 2.230 926 E HA 0.078 4.429 4.350 0.001 0.000 0.192 926 E C 1.427 178.015 176.600 -0.020 0.000 0.987 926 E CA 0.564 56.833 56.400 -0.219 0.000 0.841 926 E CB -0.301 28.908 29.700 -0.818 0.000 0.783 926 E HN 0.262 nan 8.360 nan 0.000 0.481 927 G N -0.188 108.640 108.800 0.046 0.000 2.588 927 G HA2 0.160 4.120 3.960 0.001 0.000 0.281 927 G HA3 0.160 4.120 3.960 0.001 0.000 0.281 927 G C -0.486 174.515 174.900 0.168 0.000 1.236 927 G CA -0.550 44.615 45.100 0.108 0.000 0.969 927 G HN 0.043 nan 8.290 nan 0.000 0.504 928 D N 0.842 121.296 120.400 0.090 0.000 2.372 928 D HA 0.283 4.923 4.640 0.001 0.000 0.243 928 D C -1.567 174.628 176.300 -0.176 0.000 1.121 928 D CA -0.398 53.611 54.000 0.015 0.000 0.898 928 D CB 1.495 42.293 40.800 -0.003 0.000 1.202 928 D HN 0.124 nan 8.370 nan 0.000 0.428 929 P HA 0.213 nan 4.420 nan 0.000 0.284 929 P C -0.631 176.383 177.300 -0.478 0.000 1.292 929 P CA -0.613 62.067 63.100 -0.701 0.000 0.800 929 P CB 1.121 32.069 31.700 -1.253 0.000 1.188 930 V N 0.991 120.620 119.914 -0.476 0.000 2.383 930 V HA 0.390 4.510 4.120 0.001 0.000 0.275 930 V C 0.347 176.159 176.094 -0.470 0.000 1.036 930 V CA 0.227 62.331 62.300 -0.328 0.000 0.889 930 V CB 0.768 32.410 31.823 -0.302 0.000 0.985 930 V HN 0.866 nan 8.190 nan 0.000 0.459 931 T N 2.289 116.507 114.554 -0.561 0.000 2.991 931 T HA 0.632 4.983 4.350 0.001 0.000 0.303 931 T C -1.031 173.213 174.700 -0.760 0.000 1.015 931 T CA -0.722 61.059 62.100 -0.531 0.000 1.007 931 T CB 1.408 70.028 68.868 -0.415 0.000 1.034 931 T HN 0.615 nan 8.240 nan 0.000 0.446 932 H N 1.756 120.782 119.070 -0.073 0.000 2.930 932 H HA 0.563 5.120 4.556 0.001 0.000 0.371 932 H C -0.895 174.419 175.328 -0.023 0.000 1.169 932 H CA -0.702 55.319 56.048 -0.046 0.000 1.157 932 H CB 2.326 32.050 29.762 -0.064 0.000 1.789 932 H HN 0.667 nan 8.280 nan 0.000 0.547 933 E N 1.199 121.465 120.200 0.110 0.000 2.248 933 E HA 0.149 4.500 4.350 0.001 0.000 0.267 933 E C 0.078 176.682 176.600 0.007 0.000 0.877 933 E CA -0.660 55.801 56.400 0.101 0.000 0.759 933 E CB 2.260 32.023 29.700 0.105 0.000 1.182 933 E HN 0.783 nan 8.360 nan 0.000 0.418 934 N N 0.572 119.238 118.700 -0.055 0.000 2.758 934 N HA -0.192 4.548 4.740 0.001 0.000 0.248 934 N C -0.539 174.937 175.510 -0.058 0.000 1.076 934 N CA 0.439 53.342 53.050 -0.245 0.000 0.696 934 N CB -0.688 37.516 38.487 -0.473 0.000 0.979 934 N HN 0.303 nan 8.380 nan 0.000 0.550 935 V N -2.051 117.883 119.914 0.034 0.000 2.975 935 V HA 0.785 4.906 4.120 0.001 0.000 0.318 935 V C 0.078 176.316 176.094 0.240 0.000 1.077 935 V CA -0.662 61.705 62.300 0.112 0.000 1.000 935 V CB 2.075 33.973 31.823 0.125 0.000 1.066 935 V HN 0.278 nan 8.190 nan 0.000 0.452 936 K N 1.490 122.040 120.400 0.250 0.000 2.468 936 K HA 0.590 4.911 4.320 0.001 0.000 0.252 936 K C -0.086 176.451 176.600 -0.106 0.000 0.932 936 K CA -0.143 56.251 56.287 0.178 0.000 0.794 936 K CB 2.185 34.727 32.500 0.072 0.000 1.241 936 K HN 1.245 nan 8.250 nan 0.000 0.428 937 S N 1.553 116.964 115.700 -0.481 0.000 2.573 937 S HA 0.074 4.545 4.470 0.001 0.000 0.277 937 S C 0.865 175.242 174.600 -0.372 0.000 1.346 937 S CA 0.027 57.722 58.200 -0.841 0.000 1.034 937 S CB 1.059 63.828 63.200 -0.717 0.000 0.879 937 S HN 0.682 nan 8.310 nan 0.000 0.528 938 V N -2.132 117.585 119.914 -0.328 0.000 3.502 938 V HA 0.490 4.611 4.120 0.001 0.000 0.288 938 V C 0.004 176.016 176.094 -0.138 0.000 1.461 938 V CA 0.334 62.529 62.300 -0.176 0.000 1.029 938 V CB -0.397 31.349 31.823 -0.128 0.000 0.843 938 V HN 0.864 nan 8.190 nan 0.000 0.438 939 D N -0.446 119.858 120.400 -0.160 0.000 2.809 939 D HA 0.401 5.042 4.640 0.001 0.000 0.336 939 D C -1.642 174.590 176.300 -0.114 0.000 1.367 939 D CA 0.054 53.989 54.000 -0.109 0.000 0.815 939 D CB 1.656 42.407 40.800 -0.083 0.000 1.381 939 D HN 0.551 nan 8.370 nan 0.000 0.471 940 Q N -0.066 119.685 119.800 -0.082 0.000 2.522 940 Q HA 0.495 4.836 4.340 0.001 0.000 0.285 940 Q C -1.208 174.750 176.000 -0.070 0.000 0.982 940 Q CA -0.750 55.005 55.803 -0.080 0.000 0.805 940 Q CB 1.887 30.584 28.738 -0.068 0.000 1.457 940 Q HN 0.400 nan 8.270 nan 0.000 0.394 941 L N 0.920 122.092 121.223 -0.084 0.000 2.356 941 L HA 0.444 4.785 4.340 0.001 0.000 0.193 941 L C -0.111 176.711 176.870 -0.081 0.000 1.087 941 L CA 0.777 55.575 54.840 -0.070 0.000 0.817 941 L CB 0.418 42.441 42.059 -0.060 0.000 1.035 941 L HN 0.723 nan 8.230 nan 0.000 0.482 942 L N -0.805 120.332 121.223 -0.143 0.000 2.416 942 L HA 0.302 4.643 4.340 0.001 0.000 0.263 942 L C 1.476 178.281 176.870 -0.108 0.000 1.065 942 L CA -0.391 54.373 54.840 -0.127 0.000 0.798 942 L CB 1.261 43.202 42.059 -0.197 0.000 1.267 942 L HN -0.064 nan 8.230 nan 0.000 0.467 943 S N -1.218 114.486 115.700 0.007 0.000 2.555 943 S HA -0.086 4.385 4.470 0.001 0.000 0.230 943 S C 1.110 175.759 174.600 0.083 0.000 0.978 943 S CA 0.410 58.633 58.200 0.039 0.000 0.934 943 S CB -0.422 62.817 63.200 0.066 0.000 0.766 943 S HN 0.679 nan 8.310 nan 0.000 0.533 944 H N 0.767 119.857 119.070 0.034 0.000 2.542 944 H HA 0.336 4.893 4.556 0.001 0.000 0.283 944 H C -0.602 174.770 175.328 0.074 0.000 1.059 944 H CA -0.229 55.851 56.048 0.054 0.000 1.162 944 H CB -0.176 29.619 29.762 0.055 0.000 1.539 944 H HN 0.456 nan 8.280 nan 0.000 0.543 945 D N 0.552 120.840 120.400 -0.186 0.000 2.497 945 D HA 0.593 5.234 4.640 0.001 0.000 0.243 945 D C -0.633 175.653 176.300 -0.024 0.000 1.039 945 D CA -0.882 53.057 54.000 -0.101 0.000 1.052 945 D CB 1.934 42.609 40.800 -0.207 0.000 1.344 945 D HN 0.118 nan 8.370 nan 0.000 0.553 946 L N -0.371 120.862 121.223 0.018 0.000 2.445 946 L HA 0.500 4.840 4.340 0.001 0.000 0.262 946 L C -1.015 175.850 176.870 -0.008 0.000 0.974 946 L CA -0.971 53.867 54.840 -0.003 0.000 0.822 946 L CB 2.156 44.275 42.059 0.101 0.000 1.339 946 L HN 0.428 nan 8.230 nan 0.000 0.409 947 I N 1.669 122.156 120.570 -0.140 0.000 2.404 947 I HA 0.398 4.568 4.170 0.001 0.000 0.293 947 I C -1.259 174.696 176.117 -0.270 0.000 0.992 947 I CA -0.567 60.676 61.300 -0.095 0.000 1.149 947 I CB 1.760 39.706 38.000 -0.091 0.000 1.315 947 I HN 0.373 nan 8.210 nan 0.000 0.446 948 Y N 3.497 123.755 120.300 -0.070 0.000 2.393 948 Y HA 0.258 4.809 4.550 0.001 0.000 0.341 948 Y C 0.335 176.187 175.900 -0.080 0.000 0.988 948 Y CA -0.865 57.190 58.100 -0.075 0.000 1.078 948 Y CB 1.327 39.732 38.460 -0.092 0.000 1.203 948 Y HN 0.455 nan 8.280 nan 0.000 0.453 949 N N 3.067 121.781 118.700 0.024 0.000 3.034 949 N HA 0.342 5.082 4.740 0.001 0.000 0.265 949 N C -1.517 173.972 175.510 -0.036 0.000 1.166 949 N CA -0.243 52.802 53.050 -0.009 0.000 1.081 949 N CB -0.098 38.371 38.487 -0.030 0.000 1.378 949 N HN 0.439 nan 8.380 nan 0.000 0.520 950 V N -0.958 118.916 119.914 -0.066 0.000 3.001 950 V HA 0.804 4.924 4.120 0.001 0.000 0.314 950 V C -0.182 175.838 176.094 -0.124 0.000 1.099 950 V CA -0.855 61.296 62.300 -0.247 0.000 0.989 950 V CB 1.773 33.139 31.823 -0.762 0.000 1.040 950 V HN 0.249 nan 8.190 nan 0.000 0.434 951 S N 0.583 116.162 115.700 -0.202 0.000 2.548 951 S HA 0.984 5.455 4.470 0.001 0.000 0.286 951 S C 0.059 174.403 174.600 -0.427 0.000 1.098 951 S CA -0.006 58.001 58.200 -0.323 0.000 0.930 951 S CB 1.703 64.778 63.200 -0.208 0.000 1.070 951 S HN 1.588 nan 8.310 nan 0.000 0.480 952 G N 1.041 109.170 108.800 -1.119 0.000 2.827 952 G HA2 0.706 4.667 3.960 0.001 0.000 0.296 952 G HA3 0.706 4.667 3.960 0.001 0.000 0.296 952 G C -3.501 171.059 174.900 -0.565 0.000 1.362 952 G CA -1.371 43.279 45.100 -0.751 0.000 0.809 952 G HN 0.439 nan 8.290 nan 0.000 0.522 953 P HA 0.262 nan 4.420 nan 0.000 0.276 953 P C -0.299 176.995 177.300 -0.010 0.000 1.253 953 P CA -0.048 62.992 63.100 -0.100 0.000 0.766 953 P CB 0.609 32.295 31.700 -0.024 0.000 0.845 954 N N 0.321 118.996 118.700 -0.041 0.000 3.002 954 N HA -0.177 4.564 4.740 0.001 0.000 0.229 954 N C -0.397 175.230 175.510 0.196 0.000 0.927 954 N CA 1.161 54.220 53.050 0.016 0.000 0.980 954 N CB -2.029 36.419 38.487 -0.065 0.000 1.077 954 N HN 0.675 nan 8.380 nan 0.000 0.572 955 Y N -1.852 118.489 120.300 0.068 0.000 2.641 955 Y HA 0.600 5.151 4.550 0.001 0.000 0.333 955 Y C -0.709 175.204 175.900 0.023 0.000 1.174 955 Y CA -0.768 57.375 58.100 0.072 0.000 1.057 955 Y CB 0.694 39.227 38.460 0.121 0.000 1.322 955 Y HN -0.083 nan 8.280 nan 0.000 0.457 956 D N -0.770 119.712 120.400 0.137 0.000 2.563 956 D HA 0.252 4.892 4.640 0.001 0.000 0.256 956 D C -0.807 175.551 176.300 0.097 0.000 1.400 956 D CA -0.267 53.749 54.000 0.027 0.000 0.800 956 D CB 0.618 41.400 40.800 -0.030 0.000 1.145 956 D HN 0.311 nan 8.370 nan 0.000 0.501 957 K N 0.711 121.226 120.400 0.192 0.000 2.553 957 K HA 0.485 4.805 4.320 0.001 0.000 0.250 957 K C -1.835 174.810 176.600 0.075 0.000 0.953 957 K CA -0.675 55.668 56.287 0.094 0.000 0.800 957 K CB 2.849 35.371 32.500 0.036 0.000 1.243 957 K HN 0.135 nan 8.250 nan 0.000 0.435 958 L N 2.079 123.315 121.223 0.021 0.000 2.381 958 L HA 0.505 4.846 4.340 0.001 0.000 0.274 958 L C -0.837 175.997 176.870 -0.060 0.000 0.988 958 L CA -0.317 54.458 54.840 -0.109 0.000 0.824 958 L CB 1.437 43.408 42.059 -0.148 0.000 1.263 958 L HN 0.508 nan 8.230 nan 0.000 0.410 959 K N 2.961 123.273 120.400 -0.146 0.000 2.182 959 K HA 0.585 4.906 4.320 0.001 0.000 0.262 959 K C -1.178 175.343 176.600 -0.132 0.000 0.957 959 K CA -0.430 55.798 56.287 -0.098 0.000 0.842 959 K CB 1.678 34.104 32.500 -0.123 0.000 1.099 959 K HN 0.681 nan 8.250 nan 0.000 0.438 960 T N 2.802 117.334 114.554 -0.037 0.000 2.824 960 T HA 0.259 4.609 4.350 0.001 0.000 0.282 960 T C -1.276 173.427 174.700 0.005 0.000 0.993 960 T CA -0.625 61.447 62.100 -0.046 0.000 0.967 960 T CB 0.969 69.827 68.868 -0.017 0.000 0.960 960 T HN 0.622 nan 8.240 nan 0.000 0.441 961 E N 4.463 124.674 120.200 0.018 0.000 2.115 961 E HA 0.413 4.763 4.350 0.001 0.000 0.282 961 E C -0.197 176.579 176.600 0.293 0.000 0.987 961 E CA -0.376 56.126 56.400 0.170 0.000 0.797 961 E CB 1.357 31.215 29.700 0.263 0.000 1.086 961 E HN 0.526 nan 8.360 nan 0.000 0.397 962 L N 2.212 123.604 121.223 0.281 0.000 2.874 962 L HA 0.288 4.629 4.340 0.001 0.000 0.229 962 L C 1.850 178.858 176.870 0.229 0.000 1.200 962 L CA -0.482 54.508 54.840 0.250 0.000 0.976 962 L CB 0.192 42.403 42.059 0.252 0.000 1.887 962 L HN 0.418 nan 8.230 nan 0.000 0.543 963 K N -0.518 119.981 120.400 0.165 0.000 2.097 963 K HA -0.087 4.234 4.320 0.001 0.000 0.205 963 K C -0.262 176.368 176.600 0.050 0.000 1.050 963 K CA 1.388 57.727 56.287 0.087 0.000 0.938 963 K CB 0.156 32.694 32.500 0.064 0.000 0.718 963 K HN 0.785 nan 8.250 nan 0.000 0.442 964 N N -3.120 115.637 118.700 0.095 0.000 3.395 964 N HA -0.140 4.600 4.740 0.001 0.000 0.293 964 N C -0.027 175.558 175.510 0.124 0.000 1.489 964 N CA -0.534 52.558 53.050 0.071 0.000 0.871 964 N CB 0.213 38.713 38.487 0.022 0.000 1.649 964 N HN -0.068 nan 8.380 nan 0.000 0.501 965 Q N -0.404 119.454 119.800 0.097 0.000 2.170 965 Q HA -0.114 4.226 4.340 0.001 0.000 0.203 965 Q C 0.286 176.318 176.000 0.053 0.000 0.976 965 Q CA 1.990 57.845 55.803 0.087 0.000 0.858 965 Q CB -0.293 28.483 28.738 0.063 0.000 0.907 965 Q HN 0.666 nan 8.270 nan 0.000 0.433 966 E N 1.028 121.247 120.200 0.032 0.000 2.072 966 E HA -0.136 4.214 4.350 0.001 0.000 0.191 966 E C 1.955 178.549 176.600 -0.011 0.000 0.985 966 E CA 1.624 58.026 56.400 0.003 0.000 0.801 966 E CB -0.237 29.459 29.700 -0.007 0.000 0.750 966 E HN 0.442 nan 8.360 nan 0.000 0.452 967 M N 0.348 119.961 119.600 0.022 0.000 2.132 967 M HA -0.100 4.380 4.480 0.001 0.000 0.263 967 M C 2.167 178.515 176.300 0.080 0.000 1.065 967 M CA 1.746 57.058 55.300 0.020 0.000 1.122 967 M CB -0.026 32.647 32.600 0.121 0.000 1.365 967 M HN 0.198 nan 8.290 nan 0.000 0.411 968 A N 0.201 123.105 122.820 0.140 0.000 1.877 968 A HA -0.198 4.123 4.320 0.001 0.000 0.216 968 A C 2.194 179.841 177.584 0.105 0.000 1.186 968 A CA 2.440 54.580 52.037 0.171 0.000 0.620 968 A CB -1.597 17.485 19.000 0.137 0.000 0.822 968 A HN 0.709 nan 8.150 nan 0.000 0.443 969 T N -1.643 112.938 114.554 0.044 0.000 2.929 969 T HA -0.096 4.255 4.350 0.001 0.000 0.271 969 T C 1.801 176.491 174.700 -0.016 0.000 1.085 969 T CA 1.274 63.383 62.100 0.015 0.000 1.125 969 T CB -0.579 68.288 68.868 -0.001 0.000 0.874 969 T HN 0.364 nan 8.240 nan 0.000 0.494 970 L N -0.588 120.586 121.223 -0.083 0.000 1.955 970 L HA 0.012 4.353 4.340 0.001 0.000 0.213 970 L C 2.272 179.043 176.870 -0.166 0.000 1.072 970 L CA 1.908 56.619 54.840 -0.216 0.000 0.755 970 L CB -0.410 41.375 42.059 -0.457 0.000 0.888 970 L HN 0.198 nan 8.230 nan 0.000 0.432 971 F N 0.311 120.297 119.950 0.060 0.000 2.502 971 F HA -0.096 4.431 4.527 0.001 0.000 0.298 971 F C 2.432 178.277 175.800 0.075 0.000 1.111 971 F CA 1.032 59.082 58.000 0.085 0.000 1.445 971 F CB -0.667 38.406 39.000 0.122 0.000 1.081 971 F HN 0.115 nan 8.300 nan 0.000 0.558 972 K N 0.397 120.917 120.400 0.199 0.000 2.077 972 K HA -0.236 4.085 4.320 0.001 0.000 0.213 972 K C 0.565 177.197 176.600 0.052 0.000 1.051 972 K CA 2.186 58.526 56.287 0.088 0.000 0.929 972 K CB -0.151 32.370 32.500 0.035 0.000 0.715 972 K HN 0.088 nan 8.250 nan 0.000 0.451 973 D N 0.246 120.684 120.400 0.062 0.000 2.463 973 D HA 0.104 4.745 4.640 0.001 0.000 0.224 973 D C -0.704 175.642 176.300 0.077 0.000 1.174 973 D CA 0.227 54.254 54.000 0.045 0.000 0.829 973 D CB 0.550 41.364 40.800 0.022 0.000 0.993 973 D HN 0.150 nan 8.370 nan 0.000 0.497 974 K N 1.057 121.539 120.400 0.137 0.000 2.206 974 K HA 0.295 4.616 4.320 0.001 0.000 0.264 974 K C -0.032 176.684 176.600 0.193 0.000 0.967 974 K CA -0.741 55.650 56.287 0.173 0.000 0.844 974 K CB 1.706 34.352 32.500 0.244 0.000 1.099 974 K HN -0.121 nan 8.250 nan 0.000 0.441 975 N N 2.455 121.246 118.700 0.151 0.000 2.468 975 N HA 0.069 4.809 4.740 0.001 0.000 0.265 975 N C -0.078 175.542 175.510 0.185 0.000 1.199 975 N CA 0.102 53.235 53.050 0.137 0.000 0.928 975 N CB 0.957 39.489 38.487 0.076 0.000 1.059 975 N HN 0.326 nan 8.380 nan 0.000 0.467 976 V N -0.954 119.059 119.914 0.165 0.000 3.156 976 V HA 0.601 4.721 4.120 0.001 0.000 0.311 976 V C -0.765 175.382 176.094 0.089 0.000 1.208 976 V CA -1.049 61.323 62.300 0.120 0.000 1.063 976 V CB 2.375 34.194 31.823 -0.007 0.000 1.098 976 V HN 0.289 nan 8.190 nan 0.000 0.452 977 D N 0.371 120.799 120.400 0.048 0.000 2.269 977 D HA 0.783 5.424 4.640 0.001 0.000 0.244 977 D C -0.773 175.485 176.300 -0.070 0.000 0.992 977 D CA -0.040 53.992 54.000 0.052 0.000 0.894 977 D CB 2.241 43.098 40.800 0.096 0.000 1.248 977 D HN 0.678 nan 8.370 nan 0.000 0.468 978 I N 1.031 121.563 120.570 -0.064 0.000 2.647 978 I HA 0.350 4.520 4.170 0.001 0.000 0.295 978 I C -1.492 174.603 176.117 -0.036 0.000 1.078 978 I CA -0.981 60.249 61.300 -0.117 0.000 1.048 978 I CB 2.356 40.222 38.000 -0.224 0.000 1.239 978 I HN 0.224 nan 8.210 nan 0.000 0.421 979 Y N 3.994 124.203 120.300 -0.151 0.000 2.294 979 Y HA 0.670 5.220 4.550 0.001 0.000 0.329 979 Y C -0.471 175.321 175.900 -0.179 0.000 1.135 979 Y CA -0.579 57.431 58.100 -0.150 0.000 1.213 979 Y CB 1.557 39.955 38.460 -0.104 0.000 1.141 979 Y HN 0.588 nan 8.280 nan 0.000 0.446 980 G N 2.348 110.996 108.800 -0.253 0.000 2.642 980 G HA2 0.554 4.514 3.960 0.001 0.000 0.293 980 G HA3 0.554 4.514 3.960 0.001 0.000 0.293 980 G C -1.911 172.826 174.900 -0.271 0.000 1.341 980 G CA -0.918 44.070 45.100 -0.187 0.000 0.916 980 G HN 0.319 nan 8.290 nan 0.000 0.474 981 V N 2.436 122.265 119.914 -0.142 0.000 2.320 981 V HA 0.256 4.377 4.120 0.001 0.000 0.265 981 V C 0.301 176.356 176.094 -0.064 0.000 1.048 981 V CA -0.690 61.541 62.300 -0.115 0.000 0.865 981 V CB 0.581 32.453 31.823 0.081 0.000 1.043 981 V HN 0.831 nan 8.190 nan 0.000 0.474 982 E N 6.437 126.519 120.200 -0.197 0.000 2.318 982 E HA 0.350 4.700 4.350 0.001 0.000 0.265 982 E C -1.139 175.303 176.600 -0.264 0.000 1.069 982 E CA -0.374 55.835 56.400 -0.317 0.000 0.893 982 E CB 1.822 31.187 29.700 -0.559 0.000 1.076 982 E HN 0.598 nan 8.360 nan 0.000 0.414 983 Y N -1.225 118.799 120.300 -0.459 0.000 2.609 983 Y HA 0.515 5.066 4.550 0.001 0.000 0.342 983 Y C -0.586 174.929 175.900 -0.642 0.000 1.058 983 Y CA -1.126 56.741 58.100 -0.388 0.000 1.055 983 Y CB 0.725 39.133 38.460 -0.088 0.000 1.292 983 Y HN 0.359 nan 8.280 nan 0.000 0.476 984 Y N -1.215 119.083 120.300 -0.004 0.000 2.664 984 Y HA 0.181 4.731 4.550 0.001 0.000 0.278 984 Y C 0.953 176.883 175.900 0.050 0.000 1.130 984 Y CA 0.187 58.255 58.100 -0.053 0.000 1.260 984 Y CB -0.048 38.401 38.460 -0.017 0.000 1.369 984 Y HN 0.735 nan 8.280 nan 0.000 0.499 985 H N 3.051 122.272 119.070 0.251 0.000 3.082 985 H HA 0.138 4.695 4.556 0.001 0.000 0.275 985 H C 0.347 175.777 175.328 0.170 0.000 1.032 985 H CA 0.625 56.760 56.048 0.144 0.000 1.477 985 H CB -0.066 29.758 29.762 0.104 0.000 1.520 985 H HN 0.510 nan 8.280 nan 0.000 0.521 986 L N 3.009 124.031 121.223 -0.336 0.000 4.793 986 L HA -0.256 4.085 4.340 0.001 0.000 0.404 986 L C 0.564 177.324 176.870 -0.184 0.000 1.022 986 L CA 0.174 54.802 54.840 -0.353 0.000 1.242 986 L CB -2.215 39.718 42.059 -0.209 0.000 2.049 986 L HN 0.557 nan 8.230 nan 0.000 0.637 987 c N 1.587 120.097 118.600 -0.149 0.000 2.576 987 c HA 0.488 5.059 4.570 0.001 0.000 0.401 987 c C 0.224 174.104 174.090 -0.350 0.000 1.314 987 c CA -0.063 56.132 56.329 -0.224 0.000 1.855 987 c CB -0.527 41.729 42.510 -0.423 0.000 2.537 987 c HN 0.200 nan 8.230 nan 0.000 0.578 988 Y N 6.060 126.319 120.300 -0.069 0.000 2.326 988 Y HA 0.492 5.043 4.550 0.001 0.000 0.329 988 Y C 0.430 176.285 175.900 -0.076 0.000 0.973 988 Y CA -0.556 57.513 58.100 -0.050 0.000 1.162 988 Y CB 1.374 39.818 38.460 -0.027 0.000 1.147 988 Y HN 0.734 nan 8.280 nan 0.000 0.456 989 L N 1.432 122.679 121.223 0.039 0.000 2.860 989 L HA 0.516 4.857 4.340 0.001 0.000 0.251 989 L C -0.611 176.259 176.870 0.001 0.000 1.041 989 L CA 0.253 55.092 54.840 -0.002 0.000 0.985 989 L CB 1.282 43.310 42.059 -0.052 0.000 1.656 989 L HN 0.672 nan 8.230 nan 0.000 0.526 990 C N 0.498 119.802 119.300 0.007 0.000 3.199 990 C HA 0.197 4.657 4.460 0.001 0.000 0.392 990 C C 1.216 176.211 174.990 0.008 0.000 1.050 990 C CA -0.061 58.959 59.018 0.004 0.000 1.222 990 C CB 1.436 29.170 27.740 -0.010 0.000 1.595 990 C HN 0.710 nan 8.230 nan 0.000 0.560 991 E N 2.188 122.395 120.200 0.013 0.000 2.273 991 E HA -0.203 4.148 4.350 0.001 0.000 0.198 991 E C 0.583 177.185 176.600 0.003 0.000 1.002 991 E CA 1.709 58.117 56.400 0.013 0.000 0.828 991 E CB -0.086 29.622 29.700 0.013 0.000 0.747 991 E HN 0.678 nan 8.360 nan 0.000 0.491 992 N N 0.475 119.174 118.700 -0.002 0.000 2.187 992 N HA 0.191 4.931 4.740 0.001 0.000 0.212 992 N C -0.644 174.862 175.510 -0.007 0.000 1.152 992 N CA 0.366 53.413 53.050 -0.005 0.000 0.872 992 N CB 1.322 39.805 38.487 -0.007 0.000 1.025 992 N HN 0.155 nan 8.380 nan 0.000 0.514 993 A N 0.806 123.621 122.820 -0.007 0.000 2.252 993 A HA 0.316 4.636 4.320 0.001 0.000 0.309 993 A C 0.813 178.393 177.584 -0.006 0.000 1.285 993 A CA -0.371 51.663 52.037 -0.006 0.000 0.900 993 A CB 0.741 19.737 19.000 -0.007 0.000 1.157 993 A HN 0.084 nan 8.150 nan 0.000 0.536 994 E N 1.698 121.896 120.200 -0.003 0.000 2.476 994 E HA 0.039 4.390 4.350 0.001 0.000 0.199 994 E C -0.188 176.417 176.600 0.008 0.000 1.021 994 E CA 0.289 56.687 56.400 -0.004 0.000 0.907 994 E CB 0.418 30.112 29.700 -0.010 0.000 0.974 994 E HN 0.661 nan 8.360 nan 0.000 0.489 995 R N 1.388 121.905 120.500 0.028 0.000 2.629 995 R HA 0.195 4.535 4.340 0.001 0.000 0.277 995 R C -0.625 175.749 176.300 0.122 0.000 1.637 995 R CA -0.176 55.964 56.100 0.067 0.000 1.663 995 R CB 1.141 31.468 30.300 0.045 0.000 1.228 995 R HN -0.033 nan 8.270 nan 0.000 0.632 996 S N -0.233 115.526 115.700 0.098 0.000 2.681 996 S HA 0.897 5.368 4.470 0.001 0.000 0.299 996 S C -0.174 174.438 174.600 0.020 0.000 1.113 996 S CA -0.860 57.371 58.200 0.053 0.000 1.013 996 S CB 2.415 65.597 63.200 -0.030 0.000 1.076 996 S HN 0.371 nan 8.310 nan 0.000 0.534 997 A N 0.028 122.716 122.820 -0.219 0.000 2.454 997 A HA 0.780 5.100 4.320 0.001 0.000 0.302 997 A C -0.891 176.304 177.584 -0.648 0.000 1.079 997 A CA -0.741 50.923 52.037 -0.621 0.000 0.731 997 A CB 1.107 19.556 19.000 -0.917 0.000 1.299 997 A HN 0.967 nan 8.150 nan 0.000 0.413 998 c N 1.196 119.268 118.600 -0.879 0.000 2.712 998 c HA 0.860 5.430 4.570 0.001 0.000 0.308 998 c C -0.224 173.426 174.090 -0.732 0.000 1.201 998 c CA -0.364 55.462 56.329 -0.839 0.000 1.554 998 c CB 0.648 42.477 42.510 -1.134 0.000 2.117 998 c HN 0.867 nan 8.230 nan 0.000 0.480 999 I N -0.705 119.603 120.570 -0.436 0.000 3.279 999 I HA 0.723 4.894 4.170 0.001 0.000 0.315 999 I C -1.996 174.003 176.117 -0.197 0.000 1.187 999 I CA -0.886 60.294 61.300 -0.201 0.000 0.953 999 I CB 1.916 39.824 38.000 -0.153 0.000 1.279 999 I HN 0.495 nan 8.210 nan 0.000 0.465 1000 Y N 1.234 121.610 120.300 0.127 0.000 2.409 1000 Y HA 0.706 5.257 4.550 0.001 0.000 0.343 1000 Y C 0.910 176.872 175.900 0.103 0.000 0.973 1000 Y CA 0.538 58.717 58.100 0.132 0.000 1.064 1000 Y CB 1.721 40.276 38.460 0.158 0.000 1.207 1000 Y HN 1.120 nan 8.280 nan 0.000 0.452 1001 G N 1.610 110.552 108.800 0.235 0.000 2.566 1001 G HA2 0.039 4.000 3.960 0.001 0.000 0.280 1001 G HA3 0.039 4.000 3.960 0.001 0.000 0.280 1001 G C 0.894 175.809 174.900 0.024 0.000 1.225 1001 G CA 0.239 45.418 45.100 0.132 0.000 0.966 1001 G HN 1.940 nan 8.290 nan 0.000 0.560 1002 G N -2.651 106.145 108.800 -0.005 0.000 2.203 1002 G HA2 0.109 4.070 3.960 0.001 0.000 0.263 1002 G HA3 0.109 4.070 3.960 0.001 0.000 0.263 1002 G C 0.303 175.131 174.900 -0.120 0.000 1.012 1002 G CA 1.148 46.219 45.100 -0.048 0.000 0.749 1002 G HN 1.861 nan 8.290 nan 0.000 0.512 1003 V N 1.031 120.824 119.914 -0.202 0.000 2.417 1003 V HA 0.855 4.976 4.120 0.001 0.000 0.291 1003 V C 0.480 176.295 176.094 -0.465 0.000 1.024 1003 V CA 0.224 62.273 62.300 -0.419 0.000 0.861 1003 V CB 1.764 33.180 31.823 -0.678 0.000 0.985 1003 V HN 0.888 nan 8.190 nan 0.000 0.436 1004 T N 0.853 115.203 114.554 -0.339 0.000 2.900 1004 T HA 0.455 4.805 4.350 0.001 0.000 0.303 1004 T C -0.672 174.023 174.700 -0.007 0.000 1.142 1004 T CA -1.037 60.987 62.100 -0.126 0.000 1.007 1004 T CB 1.489 70.343 68.868 -0.023 0.000 1.156 1004 T HN 0.495 nan 8.240 nan 0.000 0.490 1005 N N 1.904 120.707 118.700 0.172 0.000 2.458 1005 N HA -0.020 4.720 4.740 0.001 0.000 0.258 1005 N C 0.769 176.359 175.510 0.133 0.000 1.219 1005 N CA -0.251 52.925 53.050 0.210 0.000 0.902 1005 N CB 0.837 39.453 38.487 0.215 0.000 1.076 1005 N HN 0.706 nan 8.380 nan 0.000 0.455 1006 H N 1.986 121.109 119.070 0.088 0.000 2.370 1006 H HA -0.058 4.498 4.556 0.001 0.000 0.304 1006 H C -0.150 175.225 175.328 0.078 0.000 1.055 1006 H CA 0.613 56.704 56.048 0.071 0.000 1.373 1006 H CB 0.444 30.239 29.762 0.056 0.000 1.423 1006 H HN 0.615 nan 8.280 nan 0.000 0.533 1007 E N 1.204 121.537 120.200 0.221 0.000 2.603 1007 E HA 0.082 4.432 4.350 0.001 0.000 0.242 1007 E C 1.063 177.706 176.600 0.071 0.000 1.083 1007 E CA 0.756 57.259 56.400 0.172 0.000 0.950 1007 E CB -0.417 29.376 29.700 0.154 0.000 0.952 1007 E HN 0.624 nan 8.360 nan 0.000 0.498 1008 G N 4.175 112.998 108.800 0.037 0.000 2.268 1008 G HA2 -0.424 3.536 3.960 0.001 0.000 0.240 1008 G HA3 -0.424 3.536 3.960 0.001 0.000 0.240 1008 G C 1.041 175.937 174.900 -0.006 0.000 1.010 1008 G CA 0.309 45.423 45.100 0.023 0.000 0.618 1008 G HN 0.551 nan 8.290 nan 0.000 0.516 1009 N N 0.413 119.087 118.700 -0.043 0.000 2.550 1009 N HA 0.011 4.752 4.740 0.001 0.000 0.186 1009 N C 0.809 176.288 175.510 -0.051 0.000 1.110 1009 N CA 0.800 53.823 53.050 -0.045 0.000 0.912 1009 N CB -0.212 38.247 38.487 -0.047 0.000 0.968 1009 N HN 0.707 nan 8.380 nan 0.000 0.448 1010 H N 0.075 119.056 119.070 -0.148 0.000 2.722 1010 H HA 0.274 4.830 4.556 0.001 0.000 0.328 1010 H C -0.568 174.730 175.328 -0.050 0.000 1.067 1010 H CA 0.056 56.038 56.048 -0.110 0.000 1.447 1010 H CB 0.325 30.013 29.762 -0.122 0.000 1.469 1010 H HN 0.035 nan 8.280 nan 0.000 0.544 1011 L N 5.814 126.591 121.223 -0.744 0.000 2.265 1011 L HA 0.165 4.505 4.340 0.001 0.000 0.289 1011 L C 1.301 177.871 176.870 -0.501 0.000 1.033 1011 L CA -0.664 53.903 54.840 -0.455 0.000 0.814 1011 L CB 1.540 43.449 42.059 -0.250 0.000 1.203 1011 L HN 0.711 nan 8.230 nan 0.000 0.423 1012 E N 2.701 122.766 120.200 -0.226 0.000 2.070 1012 E HA -0.128 4.223 4.350 0.001 0.000 0.197 1012 E C 0.326 176.892 176.600 -0.057 0.000 1.004 1012 E CA 1.524 57.884 56.400 -0.066 0.000 0.805 1012 E CB -0.060 29.637 29.700 -0.004 0.000 0.744 1012 E HN 0.386 nan 8.360 nan 0.000 0.451 1013 I N 1.640 122.169 120.570 -0.069 0.000 2.359 1013 I HA 0.209 4.380 4.170 0.001 0.000 0.294 1013 I C -2.377 173.698 176.117 -0.070 0.000 0.987 1013 I CA -2.736 58.537 61.300 -0.045 0.000 1.225 1013 I CB 0.890 38.871 38.000 -0.030 0.000 1.366 1013 I HN -0.244 nan 8.210 nan 0.000 0.466 1014 P HA 0.185 nan 4.420 nan 0.000 0.276 1014 P C -0.758 176.518 177.300 -0.040 0.000 1.235 1014 P CA -0.614 62.458 63.100 -0.048 0.000 0.772 1014 P CB 0.555 32.246 31.700 -0.014 0.000 0.871 1015 K N 3.795 124.166 120.400 -0.047 0.000 2.322 1015 K HA 0.174 4.494 4.320 0.001 0.000 0.283 1015 K C -0.234 176.347 176.600 -0.032 0.000 1.042 1015 K CA 0.179 56.442 56.287 -0.040 0.000 0.958 1015 K CB 0.259 32.734 32.500 -0.042 0.000 0.984 1015 K HN 0.238 nan 8.250 nan 0.000 0.473 1016 K N 4.649 125.030 120.400 -0.031 0.000 2.130 1016 K HA 0.412 4.733 4.320 0.001 0.000 0.268 1016 K C -0.314 176.258 176.600 -0.048 0.000 0.983 1016 K CA -0.662 55.605 56.287 -0.034 0.000 0.893 1016 K CB 1.141 33.623 32.500 -0.030 0.000 1.066 1016 K HN 0.570 nan 8.250 nan 0.000 0.450 1017 I N 2.321 122.854 120.570 -0.061 0.000 2.465 1017 I HA 0.165 4.335 4.170 0.001 0.000 0.291 1017 I C -0.221 175.809 176.117 -0.144 0.000 1.014 1017 I CA -1.273 59.976 61.300 -0.085 0.000 1.093 1017 I CB 2.091 40.052 38.000 -0.066 0.000 1.267 1017 I HN 0.190 nan 8.210 nan 0.000 0.431 1018 V N 6.631 126.451 119.914 -0.158 0.000 2.572 1018 V HA 0.120 4.241 4.120 0.001 0.000 0.291 1018 V C 0.184 176.089 176.094 -0.316 0.000 1.039 1018 V CA -0.383 61.786 62.300 -0.217 0.000 1.055 1018 V CB 1.189 32.909 31.823 -0.171 0.000 0.969 1018 V HN 0.415 nan 8.190 nan 0.000 0.482 1019 V N 5.884 125.497 119.914 -0.502 0.000 2.304 1019 V HA 0.268 4.388 4.120 0.001 0.000 0.278 1019 V C 0.323 176.080 176.094 -0.563 0.000 1.018 1019 V CA -0.806 61.104 62.300 -0.650 0.000 0.814 1019 V CB 1.068 32.162 31.823 -1.215 0.000 1.021 1019 V HN 0.827 nan 8.190 nan 0.000 0.440 1020 K N 3.562 123.723 120.400 -0.397 0.000 2.339 1020 K HA 0.480 4.800 4.320 0.001 0.000 0.286 1020 K C -0.721 175.651 176.600 -0.380 0.000 1.050 1020 K CA -0.173 55.916 56.287 -0.329 0.000 0.956 1020 K CB 1.430 33.769 32.500 -0.269 0.000 0.990 1020 K HN 0.417 nan 8.250 nan 0.000 0.475 1021 V N 2.915 122.650 119.914 -0.298 0.000 2.407 1021 V HA 0.184 4.304 4.120 0.001 0.000 0.291 1021 V C -0.529 175.414 176.094 -0.252 0.000 1.018 1021 V CA -0.746 61.395 62.300 -0.265 0.000 0.842 1021 V CB 1.594 33.389 31.823 -0.046 0.000 0.996 1021 V HN 0.728 nan 8.190 nan 0.000 0.426 1022 S N 5.811 121.268 115.700 -0.404 0.000 2.549 1022 S HA 0.807 5.277 4.470 0.001 0.000 0.297 1022 S C -0.486 174.034 174.600 -0.134 0.000 1.115 1022 S CA -0.569 57.466 58.200 -0.276 0.000 1.059 1022 S CB 1.850 64.825 63.200 -0.376 0.000 1.046 1022 S HN 0.545 nan 8.310 nan 0.000 0.506 1023 I N 1.528 122.091 120.570 -0.012 0.000 2.499 1023 I HA 0.294 4.465 4.170 0.001 0.000 0.288 1023 I C -0.747 175.420 176.117 0.083 0.000 1.048 1023 I CA -0.501 60.844 61.300 0.074 0.000 1.062 1023 I CB 1.692 39.763 38.000 0.118 0.000 1.238 1023 I HN 0.587 nan 8.210 nan 0.000 0.426 1024 D N 5.341 125.805 120.400 0.107 0.000 2.701 1024 D HA -0.206 4.435 4.640 0.001 0.000 0.235 1024 D C 1.150 177.492 176.300 0.070 0.000 1.155 1024 D CA 1.492 55.542 54.000 0.085 0.000 0.649 1024 D CB -0.698 40.141 40.800 0.065 0.000 1.050 1024 D HN 1.203 nan 8.370 nan 0.000 0.425 1025 G N -0.381 108.475 108.800 0.095 0.000 2.184 1025 G HA2 -0.315 3.646 3.960 0.001 0.000 0.264 1025 G HA3 -0.315 3.646 3.960 0.001 0.000 0.264 1025 G C 0.377 175.315 174.900 0.062 0.000 0.975 1025 G CA 0.573 45.725 45.100 0.088 0.000 0.642 1025 G HN 0.735 nan 8.290 nan 0.000 0.536 1026 I N -1.851 118.743 120.570 0.041 0.000 2.646 1026 I HA 0.671 4.842 4.170 0.001 0.000 0.299 1026 I C -0.234 175.877 176.117 -0.010 0.000 1.036 1026 I CA -1.477 59.833 61.300 0.017 0.000 1.074 1026 I CB 1.622 39.631 38.000 0.013 0.000 1.258 1026 I HN 0.045 nan 8.210 nan 0.000 0.430 1027 Q N 3.043 122.826 119.800 -0.028 0.000 2.297 1027 Q HA 0.225 4.566 4.340 0.001 0.000 0.267 1027 Q C 0.057 176.038 176.000 -0.032 0.000 1.006 1027 Q CA 0.132 55.898 55.803 -0.061 0.000 0.896 1027 Q CB 1.261 29.956 28.738 -0.072 0.000 1.186 1027 Q HN 0.855 nan 8.270 nan 0.000 0.392 1028 S N 3.800 119.485 115.700 -0.025 0.000 2.502 1028 S HA 0.234 4.705 4.470 0.001 0.000 0.215 1028 S C 0.188 174.796 174.600 0.013 0.000 1.009 1028 S CA -0.042 58.162 58.200 0.006 0.000 0.908 1028 S CB 0.130 63.347 63.200 0.029 0.000 0.801 1028 S HN 0.668 nan 8.310 nan 0.000 0.505 1029 L N -3.335 117.887 121.223 -0.002 0.000 3.167 1029 L HA 0.433 4.773 4.340 0.001 0.000 0.292 1029 L C -1.850 175.019 176.870 -0.001 0.000 0.899 1029 L CA -1.046 53.803 54.840 0.015 0.000 1.068 1029 L CB 0.703 42.802 42.059 0.065 0.000 1.653 1029 L HN -0.126 nan 8.230 nan 0.000 0.373 1030 S N -0.419 115.289 115.700 0.013 0.000 2.671 1030 S HA 0.996 5.467 4.470 0.001 0.000 0.277 1030 S C -1.415 173.203 174.600 0.029 0.000 1.165 1030 S CA -0.161 57.994 58.200 -0.075 0.000 0.822 1030 S CB 1.933 65.041 63.200 -0.154 0.000 1.150 1030 S HN 1.128 nan 8.310 nan 0.000 0.479 1031 F N -1.018 118.794 119.950 -0.230 0.000 2.693 1031 F HA 0.768 5.295 4.527 0.001 0.000 0.309 1031 F C -1.343 174.283 175.800 -0.290 0.000 1.129 1031 F CA -0.999 56.800 58.000 -0.335 0.000 0.948 1031 F CB 0.488 39.053 39.000 -0.725 0.000 1.315 1031 F HN 0.351 nan 8.300 nan 0.000 0.447 1032 D N 1.609 121.949 120.400 -0.099 0.000 2.294 1032 D HA 0.709 5.350 4.640 0.001 0.000 0.250 1032 D C -0.397 175.878 176.300 -0.041 0.000 1.058 1032 D CA -0.106 53.822 54.000 -0.120 0.000 0.950 1032 D CB 1.674 42.438 40.800 -0.061 0.000 1.158 1032 D HN 0.753 nan 8.370 nan 0.000 0.453 1033 I N -2.783 117.755 120.570 -0.054 0.000 3.074 1033 I HA 0.638 4.808 4.170 0.001 0.000 0.310 1033 I C -0.863 175.256 176.117 0.002 0.000 1.153 1033 I CA -0.894 60.416 61.300 0.018 0.000 0.993 1033 I CB 2.413 40.437 38.000 0.040 0.000 1.237 1033 I HN 0.133 nan 8.210 nan 0.000 0.443 1034 E N 0.872 121.087 120.200 0.025 0.000 2.312 1034 E HA 0.658 5.009 4.350 0.001 0.000 0.267 1034 E C -1.219 175.383 176.600 0.004 0.000 0.894 1034 E CA -0.904 55.503 56.400 0.012 0.000 0.773 1034 E CB 2.682 32.398 29.700 0.027 0.000 1.241 1034 E HN 0.725 nan 8.360 nan 0.000 0.432 1035 T N 0.168 114.713 114.554 -0.016 0.000 2.868 1035 T HA 0.280 4.631 4.350 0.001 0.000 0.306 1035 T C -0.821 173.859 174.700 -0.033 0.000 1.224 1035 T CA -0.658 61.422 62.100 -0.033 0.000 1.012 1035 T CB 0.948 69.776 68.868 -0.065 0.000 1.221 1035 T HN 0.387 nan 8.240 nan 0.000 0.499 1036 N N 1.767 120.453 118.700 -0.024 0.000 2.203 1036 N HA 0.216 4.957 4.740 0.001 0.000 0.207 1036 N C -0.471 174.983 175.510 -0.095 0.000 1.130 1036 N CA 0.001 53.019 53.050 -0.053 0.000 0.861 1036 N CB 0.587 39.109 38.487 0.058 0.000 1.005 1036 N HN 0.492 nan 8.380 nan 0.000 0.507 1037 K N 0.492 120.854 120.400 -0.063 0.000 2.207 1037 K HA 0.341 4.662 4.320 0.001 0.000 0.255 1037 K C 0.575 177.139 176.600 -0.060 0.000 0.941 1037 K CA -0.515 55.737 56.287 -0.058 0.000 0.825 1037 K CB 2.395 34.874 32.500 -0.036 0.000 1.119 1037 K HN -0.197 nan 8.250 nan 0.000 0.430 1038 K N 0.979 121.346 120.400 -0.055 0.000 2.031 1038 K HA 0.075 4.396 4.320 0.001 0.000 0.205 1038 K C 0.506 177.093 176.600 -0.021 0.000 1.049 1038 K CA 1.092 57.355 56.287 -0.039 0.000 0.939 1038 K CB 0.200 32.681 32.500 -0.031 0.000 0.717 1038 K HN 0.363 nan 8.250 nan 0.000 0.438 1039 M N 2.097 121.690 119.600 -0.012 0.000 2.044 1039 M HA 0.199 4.679 4.480 0.001 0.000 0.333 1039 M C -0.775 175.520 176.300 -0.009 0.000 1.004 1039 M CA -0.630 54.671 55.300 0.001 0.000 0.954 1039 M CB 1.194 33.808 32.600 0.024 0.000 1.468 1039 M HN -0.178 nan 8.290 nan 0.000 0.414 1040 V N 1.040 120.939 119.914 -0.024 0.000 2.732 1040 V HA 0.761 4.881 4.120 0.001 0.000 0.310 1040 V C 0.609 176.674 176.094 -0.049 0.000 1.053 1040 V CA -0.909 61.360 62.300 -0.051 0.000 0.957 1040 V CB 1.151 32.923 31.823 -0.085 0.000 1.018 1040 V HN 0.856 nan 8.190 nan 0.000 0.452 1041 T N 0.274 114.789 114.554 -0.065 0.000 2.913 1041 T HA 0.518 4.868 4.350 0.001 0.000 0.297 1041 T C 1.267 175.903 174.700 -0.107 0.000 1.029 1041 T CA 0.092 62.160 62.100 -0.053 0.000 1.104 1041 T CB 1.392 70.233 68.868 -0.044 0.000 0.964 1041 T HN 1.330 nan 8.240 nan 0.000 0.532 1042 A N 1.043 123.794 122.820 -0.114 0.000 2.019 1042 A HA -0.106 4.214 4.320 0.001 0.000 0.219 1042 A C 2.390 179.898 177.584 -0.127 0.000 1.164 1042 A CA 1.659 53.472 52.037 -0.373 0.000 0.644 1042 A CB -0.951 17.883 19.000 -0.278 0.000 0.805 1042 A HN 0.993 nan 8.150 nan 0.000 0.449 1043 Q N -0.259 119.516 119.800 -0.041 0.000 2.020 1043 Q HA -0.263 4.078 4.340 0.001 0.000 0.202 1043 Q C 2.108 178.045 176.000 -0.104 0.000 0.982 1043 Q CA 1.973 57.585 55.803 -0.318 0.000 0.838 1043 Q CB -0.244 28.123 28.738 -0.618 0.000 0.899 1043 Q HN 0.804 nan 8.270 nan 0.000 0.423 1044 E N -0.020 120.112 120.200 -0.113 0.000 2.097 1044 E HA -0.232 4.119 4.350 0.001 0.000 0.196 1044 E C 1.999 178.512 176.600 -0.145 0.000 1.000 1044 E CA 1.576 57.783 56.400 -0.322 0.000 0.804 1044 E CB -0.175 29.087 29.700 -0.730 0.000 0.740 1044 E HN 0.476 nan 8.360 nan 0.000 0.454 1045 L N 0.474 121.687 121.223 -0.018 0.000 2.156 1045 L HA -0.089 4.252 4.340 0.001 0.000 0.208 1045 L C 2.425 179.532 176.870 0.394 0.000 1.095 1045 L CA 1.033 55.972 54.840 0.166 0.000 0.770 1045 L CB -0.426 41.763 42.059 0.218 0.000 0.914 1045 L HN 0.165 nan 8.230 nan 0.000 0.439 1046 D N -0.191 120.552 120.400 0.573 0.000 2.144 1046 D HA -0.266 4.374 4.640 0.001 0.000 0.200 1046 D C 2.071 178.655 176.300 0.474 0.000 0.978 1046 D CA 1.187 55.612 54.000 0.709 0.000 0.833 1046 D CB -0.013 41.410 40.800 1.039 0.000 0.961 1046 D HN 0.349 nan 8.370 nan 0.000 0.470 1047 Y N 1.254 121.786 120.300 0.386 0.000 2.109 1047 Y HA -0.089 4.461 4.550 0.001 0.000 0.285 1047 Y C 2.133 178.228 175.900 0.326 0.000 1.131 1047 Y CA 1.909 60.261 58.100 0.420 0.000 1.121 1047 Y CB -0.242 38.476 38.460 0.430 0.000 0.987 1047 Y HN -0.165 nan 8.280 nan 0.000 0.495 1048 K N -0.323 120.192 120.400 0.192 0.000 2.044 1048 K HA -0.207 4.113 4.320 0.001 0.000 0.210 1048 K C 1.967 178.619 176.600 0.085 0.000 1.049 1048 K CA 2.083 58.430 56.287 0.101 0.000 0.927 1048 K CB -0.592 32.024 32.500 0.194 0.000 0.713 1048 K HN 0.241 nan 8.250 nan 0.000 0.443 1049 V N 1.610 121.633 119.914 0.183 0.000 2.233 1049 V HA -0.289 3.832 4.120 0.001 0.000 0.247 1049 V C 2.266 178.426 176.094 0.111 0.000 1.050 1049 V CA 1.836 64.307 62.300 0.286 0.000 1.010 1049 V CB -0.551 31.423 31.823 0.252 0.000 0.637 1049 V HN 0.319 nan 8.190 nan 0.000 0.444 1050 R N 0.210 120.654 120.500 -0.093 0.000 2.096 1050 R HA -0.186 4.155 4.340 0.001 0.000 0.235 1050 R C 2.330 178.489 176.300 -0.234 0.000 1.127 1050 R CA 1.418 57.317 56.100 -0.335 0.000 0.968 1050 R CB -0.467 29.452 30.300 -0.635 0.000 0.861 1050 R HN 0.363 nan 8.270 nan 0.000 0.440 1051 K N 1.127 121.358 120.400 -0.282 0.000 2.032 1051 K HA -0.212 4.109 4.320 0.001 0.000 0.209 1051 K C 1.911 178.411 176.600 -0.166 0.000 1.048 1051 K CA 1.556 57.685 56.287 -0.262 0.000 0.927 1051 K CB -0.774 31.444 32.500 -0.471 0.000 0.712 1051 K HN 0.201 nan 8.250 nan 0.000 0.441 1052 Y N 1.208 121.361 120.300 -0.244 0.000 2.181 1052 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 1052 Y C 1.852 177.521 175.900 -0.386 0.000 1.146 1052 Y CA 2.714 60.617 58.100 -0.329 0.000 1.164 1052 Y CB -0.559 37.598 38.460 -0.504 0.000 0.982 1052 Y HN 0.258 nan 8.280 nan 0.000 0.515 1053 T N -0.108 114.280 114.554 -0.276 0.000 2.951 1053 T HA -0.123 4.227 4.350 0.001 0.000 0.268 1053 T C 1.971 176.490 174.700 -0.302 0.000 1.073 1053 T CA 1.553 63.474 62.100 -0.298 0.000 1.134 1053 T CB -0.468 68.282 68.868 -0.198 0.000 0.884 1053 T HN 0.389 nan 8.240 nan 0.000 0.479 1054 I N 1.769 122.194 120.570 -0.242 0.000 2.163 1054 I HA -0.126 4.044 4.170 0.001 0.000 0.240 1054 I C 2.072 178.128 176.117 -0.102 0.000 1.081 1054 I CA 1.343 62.580 61.300 -0.106 0.000 1.353 1054 I CB -0.270 37.748 38.000 0.029 0.000 1.054 1054 I HN 0.129 nan 8.210 nan 0.000 0.407 1055 D N 0.409 120.701 120.400 -0.179 0.000 2.347 1055 D HA -0.065 4.575 4.640 0.001 0.000 0.215 1055 D C 1.506 177.642 176.300 -0.273 0.000 0.976 1055 D CA 0.729 54.625 54.000 -0.174 0.000 0.884 1055 D CB -0.168 40.536 40.800 -0.161 0.000 0.915 1055 D HN 0.387 nan 8.370 nan 0.000 0.526 1056 N N -0.113 118.314 118.700 -0.454 0.000 2.348 1056 N HA -0.024 4.716 4.740 0.001 0.000 0.183 1056 N C 1.020 176.375 175.510 -0.258 0.000 1.094 1056 N CA 0.282 53.049 53.050 -0.471 0.000 0.885 1056 N CB 0.890 38.807 38.487 -0.950 0.000 1.065 1056 N HN -0.096 nan 8.380 nan 0.000 0.472 1057 K N 1.120 121.408 120.400 -0.187 0.000 2.665 1057 K HA 0.142 4.462 4.320 0.001 0.000 0.194 1057 K C -0.727 175.915 176.600 0.070 0.000 1.135 1057 K CA -0.092 56.178 56.287 -0.028 0.000 1.089 1057 K CB 0.117 32.636 32.500 0.032 0.000 0.817 1057 K HN -0.153 nan 8.250 nan 0.000 0.506 1058 Q N -0.022 119.782 119.800 0.008 0.000 2.439 1058 Q HA -0.213 4.127 4.340 0.001 0.000 0.325 1058 Q C 0.802 176.883 176.000 0.134 0.000 1.372 1058 Q CA 0.770 56.612 55.803 0.065 0.000 0.909 1058 Q CB -2.130 26.646 28.738 0.063 0.000 1.167 1058 Q HN 0.322 nan 8.270 nan 0.000 0.418 1059 L N -1.097 120.100 121.223 -0.045 0.000 2.079 1059 L HA -0.059 4.282 4.340 0.001 0.000 0.210 1059 L C -0.030 176.676 176.870 -0.274 0.000 1.081 1059 L CA 1.936 56.592 54.840 -0.307 0.000 0.752 1059 L CB 0.089 41.718 42.059 -0.717 0.000 0.896 1059 L HN 0.376 nan 8.230 nan 0.000 0.433 1060 Y N -1.545 118.837 120.300 0.137 0.000 2.562 1060 Y HA 0.605 5.156 4.550 0.001 0.000 0.345 1060 Y C 0.281 176.269 175.900 0.146 0.000 1.045 1060 Y CA -0.813 57.410 58.100 0.205 0.000 1.028 1060 Y CB 1.435 40.058 38.460 0.271 0.000 1.297 1060 Y HN -0.015 nan 8.280 nan 0.000 0.463 1061 T N -2.340 112.233 114.554 0.031 0.000 2.812 1061 T HA 0.326 4.677 4.350 0.001 0.000 0.294 1061 T C -0.807 173.286 174.700 -1.011 0.000 1.159 1061 T CA -1.128 60.632 62.100 -0.567 0.000 1.008 1061 T CB 1.599 70.303 68.868 -0.274 0.000 1.289 1061 T HN 0.432 nan 8.240 nan 0.000 0.514 1062 N N 0.789 118.744 118.700 -1.241 0.000 2.819 1062 N HA 0.483 5.224 4.740 0.001 0.000 0.284 1062 N C 0.442 175.772 175.510 -0.301 0.000 1.196 1062 N CA 1.170 53.771 53.050 -0.750 0.000 1.114 1062 N CB -0.905 37.334 38.487 -0.412 0.000 1.437 1062 N HN 1.181 nan 8.380 nan 0.000 0.518 1063 G N 2.167 110.854 108.800 -0.188 0.000 2.334 1063 G HA2 -0.007 3.954 3.960 0.001 0.000 0.249 1063 G HA3 -0.007 3.954 3.960 0.001 0.000 0.249 1063 G C -3.081 171.815 174.900 -0.007 0.000 1.327 1063 G CA -0.910 44.154 45.100 -0.061 0.000 0.979 1063 G HN 0.316 nan 8.290 nan 0.000 0.471 1064 P HA 0.407 nan 4.420 nan 0.000 0.268 1064 P C -0.206 177.127 177.300 0.054 0.000 1.208 1064 P CA 0.254 63.367 63.100 0.022 0.000 0.777 1064 P CB 1.284 32.983 31.700 -0.003 0.000 0.875 1065 S N 0.922 116.671 115.700 0.082 0.000 2.690 1065 S HA 0.259 4.730 4.470 0.001 0.000 0.291 1065 S C 1.082 175.717 174.600 0.058 0.000 1.138 1065 S CA -0.660 57.638 58.200 0.162 0.000 1.013 1065 S CB 0.776 64.175 63.200 0.332 0.000 1.053 1065 S HN 0.438 nan 8.310 nan 0.000 0.539 1066 K N 1.518 121.945 120.400 0.044 0.000 2.137 1066 K HA 0.041 4.362 4.320 0.001 0.000 0.202 1066 K C -0.531 175.880 176.600 -0.315 0.000 1.052 1066 K CA 0.740 56.895 56.287 -0.221 0.000 0.961 1066 K CB -0.139 32.098 32.500 -0.437 0.000 0.741 1066 K HN 0.683 nan 8.250 nan 0.000 0.452 1067 Y N 0.926 121.277 120.300 0.085 0.000 2.299 1067 Y HA 0.086 4.636 4.550 0.001 0.000 0.326 1067 Y C 1.208 177.130 175.900 0.037 0.000 1.164 1067 Y CA -0.614 57.561 58.100 0.124 0.000 1.234 1067 Y CB 1.446 40.060 38.460 0.257 0.000 1.219 1067 Y HN 0.059 nan 8.280 nan 0.000 0.497 1068 E N 0.872 121.177 120.200 0.176 0.000 2.102 1068 E HA -0.001 4.349 4.350 0.001 0.000 0.190 1068 E C 0.305 176.943 176.600 0.064 0.000 0.971 1068 E CA 0.979 57.388 56.400 0.016 0.000 0.821 1068 E CB 0.244 29.965 29.700 0.035 0.000 0.777 1068 E HN 0.728 nan 8.360 nan 0.000 0.460 1069 T N -3.207 111.546 114.554 0.331 0.000 2.887 1069 T HA 0.819 5.170 4.350 0.001 0.000 0.292 1069 T C -0.004 175.053 174.700 0.595 0.000 1.087 1069 T CA -0.506 61.894 62.100 0.501 0.000 1.009 1069 T CB 1.921 70.975 68.868 0.310 0.000 1.203 1069 T HN 0.162 nan 8.240 nan 0.000 0.518 1070 G N 0.529 109.625 108.800 0.494 0.000 2.473 1070 G HA2 0.564 4.524 3.960 0.001 0.000 0.298 1070 G HA3 0.564 4.524 3.960 0.001 0.000 0.298 1070 G C -1.933 172.882 174.900 -0.142 0.000 1.575 1070 G CA -0.710 44.464 45.100 0.123 0.000 0.846 1070 G HN 1.430 nan 8.290 nan 0.000 0.585 1071 Y N -0.525 119.332 120.300 -0.739 0.000 2.624 1071 Y HA 0.822 5.372 4.550 0.001 0.000 0.334 1071 Y C -1.347 174.103 175.900 -0.750 0.000 1.155 1071 Y CA -1.909 55.792 58.100 -0.665 0.000 1.046 1071 Y CB 1.447 39.898 38.460 -0.015 0.000 1.316 1071 Y HN 0.750 nan 8.280 nan 0.000 0.457 1072 I N 2.507 122.855 120.570 -0.371 0.000 2.509 1072 I HA 0.550 4.721 4.170 0.001 0.000 0.293 1072 I C -1.341 174.631 176.117 -0.243 0.000 1.020 1072 I CA -0.992 60.099 61.300 -0.349 0.000 1.088 1072 I CB 1.708 39.666 38.000 -0.069 0.000 1.267 1072 I HN 0.837 nan 8.210 nan 0.000 0.430 1073 K N 6.815 126.988 120.400 -0.379 0.000 2.323 1073 K HA 0.448 4.769 4.320 0.001 0.000 0.259 1073 K C -1.945 174.262 176.600 -0.654 0.000 0.947 1073 K CA -0.490 55.605 56.287 -0.320 0.000 0.819 1073 K CB 1.151 33.620 32.500 -0.051 0.000 1.109 1073 K HN 0.442 nan 8.250 nan 0.000 0.429 1074 F N 5.365 124.999 119.950 -0.526 0.000 2.388 1074 F HA 0.396 4.924 4.527 0.001 0.000 0.358 1074 F C 0.093 175.509 175.800 -0.641 0.000 1.122 1074 F CA -0.687 56.897 58.000 -0.693 0.000 1.056 1074 F CB 1.046 39.329 39.000 -1.194 0.000 1.155 1074 F HN 0.289 nan 8.300 nan 0.000 0.461 1075 I N 6.188 126.626 120.570 -0.219 0.000 2.361 1075 I HA 0.267 4.438 4.170 0.001 0.000 0.282 1075 I C -2.366 173.708 176.117 -0.071 0.000 1.075 1075 I CA -1.911 59.310 61.300 -0.131 0.000 1.205 1075 I CB 0.500 38.443 38.000 -0.096 0.000 1.406 1075 I HN 0.273 nan 8.210 nan 0.000 0.481 1076 P HA 0.080 nan 4.420 nan 0.000 0.273 1076 P C 0.677 177.984 177.300 0.012 0.000 1.250 1076 P CA -0.385 62.725 63.100 0.018 0.000 0.793 1076 P CB 1.127 32.877 31.700 0.083 0.000 1.011 1077 K N 0.953 121.363 120.400 0.017 0.000 2.031 1077 K HA -0.140 4.180 4.320 0.001 0.000 0.205 1077 K C 1.297 177.907 176.600 0.018 0.000 1.049 1077 K CA 1.756 58.049 56.287 0.009 0.000 0.939 1077 K CB -0.308 32.197 32.500 0.007 0.000 0.717 1077 K HN 0.469 nan 8.250 nan 0.000 0.438 1078 N N 0.370 119.087 118.700 0.029 0.000 2.132 1078 N HA -0.086 4.654 4.740 0.001 0.000 0.188 1078 N C 0.937 176.474 175.510 0.045 0.000 1.069 1078 N CA 0.819 53.889 53.050 0.034 0.000 0.887 1078 N CB -0.266 38.243 38.487 0.036 0.000 1.059 1078 N HN -0.042 nan 8.380 nan 0.000 0.453 1079 K N -0.022 120.417 120.400 0.066 0.000 2.762 1079 K HA 0.178 4.499 4.320 0.001 0.000 0.292 1079 K C -0.520 176.139 176.600 0.097 0.000 1.008 1079 K CA -0.736 55.596 56.287 0.074 0.000 1.142 1079 K CB 0.341 32.884 32.500 0.071 0.000 1.490 1079 K HN 0.234 nan 8.250 nan 0.000 0.581 1080 E N 1.260 121.525 120.200 0.108 0.000 2.820 1080 E HA -0.093 4.257 4.350 0.001 0.000 0.251 1080 E C -0.499 176.218 176.600 0.195 0.000 0.944 1080 E CA -0.048 56.429 56.400 0.130 0.000 0.955 1080 E CB 0.372 30.147 29.700 0.126 0.000 0.904 1080 E HN 0.465 nan 8.360 nan 0.000 0.513 1081 S N 3.481 119.256 115.700 0.125 0.000 2.617 1081 S HA 0.409 4.879 4.470 0.001 0.000 0.255 1081 S C -0.146 174.588 174.600 0.224 0.000 1.318 1081 S CA -0.352 57.881 58.200 0.055 0.000 0.978 1081 S CB 0.354 63.557 63.200 0.004 0.000 0.961 1081 S HN 0.485 nan 8.310 nan 0.000 0.582 1082 F N -3.024 116.993 119.950 0.113 0.000 2.725 1082 F HA 0.725 5.252 4.527 0.001 0.000 0.309 1082 F C -1.315 174.537 175.800 0.087 0.000 1.132 1082 F CA -1.547 56.507 58.000 0.089 0.000 0.957 1082 F CB 0.519 39.519 39.000 0.001 0.000 1.286 1082 F HN 0.872 nan 8.300 nan 0.000 0.440 1083 W N 0.957 122.340 121.300 0.137 0.000 2.929 1083 W HA 0.855 5.515 4.660 0.001 0.000 0.345 1083 W C -2.641 173.930 176.519 0.086 0.000 1.151 1083 W CA -1.901 55.443 57.345 -0.002 0.000 1.111 1083 W CB 1.024 30.517 29.460 0.055 0.000 1.449 1083 W HN 0.493 nan 8.180 nan 0.000 0.572 1084 F N 1.549 121.692 119.950 0.323 0.000 2.540 1084 F HA 0.225 4.752 4.527 0.001 0.000 0.317 1084 F C 0.149 176.144 175.800 0.325 0.000 1.104 1084 F CA -1.598 56.484 58.000 0.137 0.000 0.913 1084 F CB 1.213 40.390 39.000 0.295 0.000 1.170 1084 F HN 0.137 nan 8.300 nan 0.000 0.450 1085 D N 1.619 122.267 120.400 0.415 0.000 2.304 1085 D HA 0.146 4.786 4.640 0.001 0.000 0.250 1085 D C 0.608 177.239 176.300 0.552 0.000 1.107 1085 D CA -0.050 54.249 54.000 0.498 0.000 0.885 1085 D CB 0.717 41.714 40.800 0.327 0.000 1.192 1085 D HN 0.232 nan 8.370 nan 0.000 0.436 1086 F N 2.214 122.312 119.950 0.248 0.000 2.558 1086 F HA 0.149 4.676 4.527 0.001 0.000 0.298 1086 F C 0.557 176.177 175.800 -0.300 0.000 1.119 1086 F CA 0.040 57.987 58.000 -0.088 0.000 1.451 1086 F CB -0.342 38.338 39.000 -0.533 0.000 1.091 1086 F HN 0.191 nan 8.300 nan 0.000 0.563 1087 F N 0.811 121.086 119.950 0.543 0.000 2.507 1087 F HA 0.479 5.007 4.527 0.001 0.000 0.327 1087 F C -2.006 174.026 175.800 0.387 0.000 1.068 1087 F CA -2.954 55.243 58.000 0.330 0.000 0.965 1087 F CB 1.043 40.226 39.000 0.305 0.000 1.192 1087 F HN -0.340 nan 8.300 nan 0.000 0.476 1088 P HA 0.257 nan 4.420 nan 0.000 0.314 1088 P C -0.995 176.146 177.300 -0.265 0.000 1.306 1088 P CA -0.512 62.607 63.100 0.031 0.000 0.782 1088 P CB 1.219 32.510 31.700 -0.682 0.000 1.337 1089 E N -0.082 119.934 120.200 -0.307 0.000 2.392 1089 E HA 0.067 4.418 4.350 0.001 0.000 0.259 1089 E C -1.648 174.926 176.600 -0.043 0.000 1.108 1089 E CA -1.334 54.888 56.400 -0.297 0.000 0.916 1089 E CB -0.425 29.210 29.700 -0.108 0.000 0.989 1089 E HN 0.305 nan 8.360 nan 0.000 0.432 1090 P HA -0.213 nan 4.420 nan 0.000 0.216 1090 P C -0.582 176.850 177.300 0.220 0.000 1.167 1090 P CA 1.582 64.732 63.100 0.083 0.000 0.914 1090 P CB 0.227 31.961 31.700 0.057 0.000 0.793 1091 E N -0.776 119.549 120.200 0.207 0.000 2.092 1091 E HA 0.415 4.765 4.350 0.001 0.000 0.271 1091 E C -0.539 176.234 176.600 0.289 0.000 0.919 1091 E CA -0.619 55.913 56.400 0.221 0.000 0.760 1091 E CB 0.590 30.354 29.700 0.107 0.000 1.106 1091 E HN 0.116 nan 8.360 nan 0.000 0.408 1092 F N -0.535 119.448 119.950 0.056 0.000 2.726 1092 F HA 0.722 5.249 4.527 0.001 0.000 0.324 1092 F C -0.704 175.150 175.800 0.090 0.000 1.140 1092 F CA -1.115 56.929 58.000 0.074 0.000 0.964 1092 F CB 1.014 40.072 39.000 0.098 0.000 1.399 1092 F HN 0.162 nan 8.300 nan 0.000 0.491 1093 T N -2.083 112.459 114.554 -0.021 0.000 2.907 1093 T HA 0.352 4.702 4.350 0.001 0.000 0.292 1093 T C 0.149 174.931 174.700 0.137 0.000 1.043 1093 T CA -0.642 61.379 62.100 -0.132 0.000 1.003 1093 T CB 1.994 70.853 68.868 -0.016 0.000 1.084 1093 T HN 0.788 nan 8.240 nan 0.000 0.483 1094 Q N 0.845 120.690 119.800 0.076 0.000 2.135 1094 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 1094 Q C 2.486 178.444 176.000 -0.070 0.000 0.981 1094 Q CA 1.996 57.891 55.803 0.153 0.000 0.856 1094 Q CB -0.258 28.558 28.738 0.130 0.000 0.902 1094 Q HN 0.921 nan 8.270 nan 0.000 0.425 1095 S N 0.920 116.400 115.700 -0.367 0.000 2.383 1095 S HA -0.185 4.285 4.470 0.001 0.000 0.227 1095 S C 1.892 176.456 174.600 -0.061 0.000 1.026 1095 S CA 1.248 59.092 58.200 -0.594 0.000 0.981 1095 S CB -0.240 62.573 63.200 -0.645 0.000 0.818 1095 S HN 0.362 nan 8.310 nan 0.000 0.472 1096 K N 0.406 120.808 120.400 0.003 0.000 2.025 1096 K HA -0.188 4.132 4.320 0.001 0.000 0.207 1096 K C 2.177 178.752 176.600 -0.042 0.000 1.049 1096 K CA 1.315 57.605 56.287 0.005 0.000 0.933 1096 K CB -0.637 31.900 32.500 0.062 0.000 0.714 1096 K HN 0.414 nan 8.250 nan 0.000 0.438 1097 Y N 1.847 122.169 120.300 0.036 0.000 2.207 1097 Y HA -0.159 4.392 4.550 0.001 0.000 0.287 1097 Y C 1.696 177.517 175.900 -0.131 0.000 1.156 1097 Y CA 1.647 59.758 58.100 0.019 0.000 1.182 1097 Y CB -0.115 38.434 38.460 0.149 0.000 0.979 1097 Y HN 0.031 nan 8.280 nan 0.000 0.521 1098 L N 0.042 121.179 121.223 -0.142 0.000 2.610 1098 L HA -0.136 4.205 4.340 0.001 0.000 0.232 1098 L C 2.057 178.568 176.870 -0.597 0.000 1.149 1098 L CA 0.335 55.044 54.840 -0.217 0.000 0.872 1098 L CB -0.423 41.821 42.059 0.308 0.000 0.992 1098 L HN 0.340 nan 8.230 nan 0.000 0.447 1099 M N 0.123 119.217 119.600 -0.843 0.000 2.530 1099 M HA -0.174 4.306 4.480 0.001 0.000 0.261 1099 M C 2.129 178.005 176.300 -0.707 0.000 1.067 1099 M CA 1.446 56.111 55.300 -1.058 0.000 1.071 1099 M CB -0.519 31.670 32.600 -0.686 0.000 1.405 1099 M HN 0.407 nan 8.290 nan 0.000 0.478 1100 I N -3.076 117.019 120.570 -0.791 0.000 2.700 1100 I HA -0.222 3.949 4.170 0.001 0.000 0.261 1100 I C 1.130 176.847 176.117 -0.666 0.000 1.219 1100 I CA 1.390 62.189 61.300 -0.835 0.000 1.463 1100 I CB -0.692 36.506 38.000 -1.338 0.000 1.092 1100 I HN 0.153 nan 8.210 nan 0.000 0.452 1101 Y N 1.219 121.319 120.300 -0.333 0.000 2.458 1101 Y HA 0.224 4.775 4.550 0.001 0.000 0.256 1101 Y C 2.316 178.197 175.900 -0.031 0.000 1.159 1101 Y CA -0.461 57.562 58.100 -0.130 0.000 1.261 1101 Y CB -0.453 38.010 38.460 0.005 0.000 1.119 1101 Y HN 0.138 nan 8.280 nan 0.000 0.524 1102 K N 1.181 121.580 120.400 -0.001 0.000 2.209 1102 K HA -0.187 4.134 4.320 0.001 0.000 0.204 1102 K C 1.328 177.965 176.600 0.060 0.000 1.048 1102 K CA 1.813 58.139 56.287 0.063 0.000 0.940 1102 K CB -0.072 32.365 32.500 -0.104 0.000 0.729 1102 K HN 0.351 nan 8.250 nan 0.000 0.451 1103 D N 0.031 120.432 120.400 0.002 0.000 2.350 1103 D HA -0.201 4.439 4.640 0.001 0.000 0.216 1103 D C 0.307 176.631 176.300 0.040 0.000 0.968 1103 D CA 0.692 54.689 54.000 -0.004 0.000 0.894 1103 D CB -0.608 40.149 40.800 -0.070 0.000 0.909 1103 D HN 0.241 nan 8.370 nan 0.000 0.520 1104 N N 0.046 118.793 118.700 0.079 0.000 2.714 1104 N HA -0.263 4.478 4.740 0.001 0.000 0.250 1104 N C -0.916 174.631 175.510 0.061 0.000 1.117 1104 N CA 0.967 54.071 53.050 0.090 0.000 0.719 1104 N CB -1.389 37.179 38.487 0.136 0.000 1.081 1104 N HN 0.471 nan 8.380 nan 0.000 0.557 1105 E N 0.017 120.227 120.200 0.018 0.000 2.498 1105 E HA 0.090 4.441 4.350 0.001 0.000 0.252 1105 E C -0.619 175.993 176.600 0.019 0.000 1.025 1105 E CA 0.691 57.075 56.400 -0.028 0.000 0.938 1105 E CB 0.289 29.872 29.700 -0.196 0.000 0.947 1105 E HN 0.221 nan 8.360 nan 0.000 0.478 1106 T N 5.338 119.916 114.554 0.040 0.000 2.829 1106 T HA 0.624 4.975 4.350 0.001 0.000 0.280 1106 T C -1.112 173.620 174.700 0.053 0.000 0.999 1106 T CA -0.764 61.361 62.100 0.040 0.000 0.983 1106 T CB 0.454 69.358 68.868 0.061 0.000 0.968 1106 T HN 0.398 nan 8.240 nan 0.000 0.446 1107 L N 0.306 121.550 121.223 0.035 0.000 2.472 1107 L HA 0.654 4.994 4.340 0.001 0.000 0.260 1107 L C -0.599 176.286 176.870 0.026 0.000 0.963 1107 L CA -1.221 53.649 54.840 0.049 0.000 0.829 1107 L CB 0.789 42.904 42.059 0.092 0.000 1.348 1107 L HN 0.389 nan 8.230 nan 0.000 0.408 1108 D N 1.920 122.338 120.400 0.029 0.000 2.554 1108 D HA -0.059 4.581 4.640 0.001 0.000 0.251 1108 D C 1.076 177.380 176.300 0.007 0.000 1.213 1108 D CA 0.611 54.620 54.000 0.015 0.000 0.900 1108 D CB 0.699 41.509 40.800 0.017 0.000 1.135 1108 D HN 0.759 nan 8.370 nan 0.000 0.522 1109 N N 3.657 122.353 118.700 -0.005 0.000 2.494 1109 N HA -0.169 4.571 4.740 0.001 0.000 0.182 1109 N C 1.205 176.705 175.510 -0.016 0.000 1.076 1109 N CA 0.528 53.571 53.050 -0.011 0.000 0.908 1109 N CB -0.001 38.471 38.487 -0.025 0.000 0.967 1109 N HN 0.266 nan 8.380 nan 0.000 0.449 1110 K N 0.962 121.353 120.400 -0.016 0.000 2.186 1110 K HA 0.045 4.365 4.320 0.001 0.000 0.202 1110 K C 1.812 178.402 176.600 -0.017 0.000 1.052 1110 K CA 1.517 57.792 56.287 -0.020 0.000 0.965 1110 K CB -0.536 31.952 32.500 -0.019 0.000 0.746 1110 K HN 0.400 nan 8.250 nan 0.000 0.457 1111 T N -2.842 111.706 114.554 -0.010 0.000 3.039 1111 T HA 0.191 4.541 4.350 0.001 0.000 0.250 1111 T C 1.186 175.880 174.700 -0.009 0.000 1.052 1111 T CA -0.011 62.083 62.100 -0.009 0.000 1.125 1111 T CB -0.258 68.609 68.868 -0.002 0.000 0.908 1111 T HN -0.021 nan 8.240 nan 0.000 0.473 1112 S N 1.316 117.016 115.700 0.000 0.000 2.775 1112 S HA 0.250 4.721 4.470 0.001 0.000 0.250 1112 S C 0.006 174.595 174.600 -0.018 0.000 1.391 1112 S CA -0.296 57.907 58.200 0.005 0.000 0.972 1112 S CB -0.030 63.192 63.200 0.036 0.000 0.963 1112 S HN 0.688 nan 8.310 nan 0.000 0.570 1113 Q N -0.722 119.062 119.800 -0.026 0.000 2.479 1113 Q HA 0.530 4.871 4.340 0.001 0.000 0.276 1113 Q C -2.027 173.893 176.000 -0.134 0.000 0.989 1113 Q CA -0.301 55.455 55.803 -0.079 0.000 0.864 1113 Q CB 1.416 30.102 28.738 -0.086 0.000 1.444 1113 Q HN 0.595 nan 8.270 nan 0.000 0.388 1114 I N 1.951 122.398 120.570 -0.206 0.000 2.447 1114 I HA 0.419 4.589 4.170 0.001 0.000 0.287 1114 I C -0.816 175.080 176.117 -0.368 0.000 1.023 1114 I CA -0.451 60.642 61.300 -0.345 0.000 1.083 1114 I CB 2.024 39.823 38.000 -0.334 0.000 1.245 1114 I HN 0.473 nan 8.210 nan 0.000 0.434 1115 E N 4.877 124.838 120.200 -0.399 0.000 2.238 1115 E HA 0.675 5.025 4.350 0.001 0.000 0.267 1115 E C -1.398 174.899 176.600 -0.506 0.000 0.887 1115 E CA -0.761 55.390 56.400 -0.414 0.000 0.769 1115 E CB 3.404 32.948 29.700 -0.259 0.000 1.187 1115 E HN 0.220 nan 8.360 nan 0.000 0.416 1116 V N 3.197 122.723 119.914 -0.645 0.000 2.656 1116 V HA 0.420 4.541 4.120 0.001 0.000 0.307 1116 V C -1.443 174.074 176.094 -0.962 0.000 1.051 1116 V CA -0.731 61.189 62.300 -0.633 0.000 0.893 1116 V CB 1.220 32.854 31.823 -0.316 0.000 0.999 1116 V HN 0.593 nan 8.190 nan 0.000 0.426 1117 Y N 4.679 124.550 120.300 -0.715 0.000 2.373 1117 Y HA 0.748 5.299 4.550 0.001 0.000 0.336 1117 Y C -0.255 175.412 175.900 -0.388 0.000 0.979 1117 Y CA -0.592 57.160 58.100 -0.581 0.000 1.080 1117 Y CB 1.843 39.790 38.460 -0.854 0.000 1.190 1117 Y HN 0.389 nan 8.280 nan 0.000 0.446 1118 L N 2.576 123.787 121.223 -0.020 0.000 2.350 1118 L HA 0.859 5.199 4.340 0.001 0.000 0.260 1118 L C -0.439 176.562 176.870 0.218 0.000 1.015 1118 L CA -1.051 53.851 54.840 0.104 0.000 0.821 1118 L CB 2.805 44.880 42.059 0.026 0.000 1.370 1118 L HN 0.649 nan 8.230 nan 0.000 0.416 1119 T N -2.641 112.094 114.554 0.301 0.000 2.906 1119 T HA 0.663 5.013 4.350 0.001 0.000 0.295 1119 T C -0.315 174.530 174.700 0.241 0.000 1.061 1119 T CA -0.552 61.685 62.100 0.229 0.000 1.000 1119 T CB 2.127 71.094 68.868 0.165 0.000 1.103 1119 T HN 0.503 nan 8.240 nan 0.000 0.486 1120 T N 1.379 116.001 114.554 0.114 0.000 2.893 1120 T HA 0.883 5.234 4.350 0.001 0.000 0.281 1120 T C -0.408 174.287 174.700 -0.009 0.000 1.027 1120 T CA -0.586 61.511 62.100 -0.005 0.000 0.953 1120 T CB 0.796 69.629 68.868 -0.058 0.000 1.434 1120 T HN 1.142 nan 8.240 nan 0.000 0.597 1121 K N 0.000 120.369 120.400 -0.052 0.000 2.780 1121 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1121 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1121 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 1121 K HN 0.000 nan 8.250 nan 0.000 0.543