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 1fnv_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 0.000 176.124 176.000 0.206 0.000 1.003 901 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 901 Q CB 0.000 28.813 28.738 0.125 0.000 1.108 902 Q N 1.992 121.904 119.800 0.187 0.000 2.180 902 Q HA 0.381 4.710 4.340 -0.017 0.000 0.241 902 Q C -0.813 175.227 176.000 0.066 0.000 0.970 902 Q CA -0.431 55.440 55.803 0.114 0.000 0.919 902 Q CB 0.765 29.536 28.738 0.056 0.000 1.222 902 Q HN 0.554 nan 8.270 nan 0.000 0.482 903 D N 3.103 123.454 120.400 -0.081 0.000 2.648 903 D HA 0.036 4.665 4.640 -0.017 0.000 0.229 903 D C -1.925 174.130 176.300 -0.408 0.000 1.119 903 D CA 0.082 53.901 54.000 -0.303 0.000 0.850 903 D CB 0.031 40.704 40.800 -0.212 0.000 1.169 903 D HN 0.319 nan 8.370 nan 0.000 0.489 904 P HA 0.033 nan 4.420 nan 0.000 0.269 904 P C -0.598 176.446 177.300 -0.427 0.000 1.215 904 P CA -0.195 62.381 63.100 -0.872 0.000 0.780 904 P CB 0.767 31.348 31.700 -1.865 0.000 0.898 905 D N 1.779 122.035 120.400 -0.240 0.000 2.168 905 D HA 0.256 4.885 4.640 -0.017 0.000 0.246 905 D C -1.623 174.629 176.300 -0.079 0.000 1.050 905 D CA -2.468 51.465 54.000 -0.113 0.000 0.857 905 D CB 0.859 41.633 40.800 -0.042 0.000 1.169 905 D HN 0.068 nan 8.370 nan 0.000 0.453 906 P HA -0.150 nan 4.420 nan 0.000 0.223 906 P C 0.533 177.849 177.300 0.025 0.000 1.140 906 P CA 1.065 64.166 63.100 0.003 0.000 0.783 906 P CB 0.166 31.873 31.700 0.012 0.000 0.759 907 S N -2.778 112.938 115.700 0.025 0.000 2.511 907 S HA 0.073 4.533 4.470 -0.017 0.000 0.214 907 S C 1.636 176.281 174.600 0.075 0.000 0.997 907 S CA -0.163 58.064 58.200 0.045 0.000 0.908 907 S CB -0.445 62.775 63.200 0.035 0.000 0.803 907 S HN 0.163 nan 8.310 nan 0.000 0.504 908 Q N 0.602 120.449 119.800 0.078 0.000 2.425 908 Q HA 0.326 4.655 4.340 -0.017 0.000 0.204 908 Q C -0.106 176.038 176.000 0.239 0.000 0.933 908 Q CA 0.151 56.041 55.803 0.146 0.000 0.939 908 Q CB 0.017 28.841 28.738 0.143 0.000 1.044 908 Q HN 0.554 nan 8.270 nan 0.000 0.513 909 L N 1.116 122.449 121.223 0.184 0.000 2.371 909 L HA 0.203 4.532 4.340 -0.017 0.000 0.272 909 L C 0.230 177.312 176.870 0.354 0.000 1.124 909 L CA -0.373 54.613 54.840 0.244 0.000 0.816 909 L CB 0.611 42.773 42.059 0.171 0.000 1.129 909 L HN 0.190 nan 8.230 nan 0.000 0.448 910 H N 2.107 121.289 119.070 0.187 0.000 2.551 910 H HA 0.347 4.893 4.556 -0.017 0.000 0.358 910 H C -0.553 174.824 175.328 0.082 0.000 1.151 910 H CA -0.897 55.240 56.048 0.149 0.000 1.374 910 H CB 0.959 30.839 29.762 0.197 0.000 1.473 910 H HN 0.431 nan 8.280 nan 0.000 0.574 911 R N 0.697 121.278 120.500 0.135 0.000 2.338 911 R HA 0.090 4.419 4.340 -0.017 0.000 0.317 911 R C 0.942 177.168 176.300 -0.124 0.000 0.968 911 R CA -0.349 55.727 56.100 -0.041 0.000 0.849 911 R CB 1.330 31.623 30.300 -0.012 0.000 1.128 911 R HN 0.725 nan 8.270 nan 0.000 0.448 912 S N 0.436 115.882 115.700 -0.424 0.000 2.469 912 S HA -0.191 4.269 4.470 -0.017 0.000 0.238 912 S C 1.586 176.134 174.600 -0.087 0.000 0.998 912 S CA 1.334 59.303 58.200 -0.385 0.000 0.957 912 S CB -0.181 62.539 63.200 -0.800 0.000 0.764 912 S HN 0.675 nan 8.310 nan 0.000 0.514 913 S N 1.177 116.835 115.700 -0.070 0.000 2.527 913 S HA 0.263 4.723 4.470 -0.017 0.000 0.222 913 S C 1.520 176.130 174.600 0.016 0.000 0.985 913 S CA 0.038 58.229 58.200 -0.015 0.000 0.921 913 S CB -0.550 62.636 63.200 -0.024 0.000 0.772 913 S HN 0.531 nan 8.310 nan 0.000 0.529 914 L N 1.292 122.532 121.223 0.029 0.000 2.477 914 L HA 0.285 4.614 4.340 -0.017 0.000 0.220 914 L C 0.246 177.164 176.870 0.081 0.000 1.106 914 L CA -0.120 54.748 54.840 0.046 0.000 0.851 914 L CB 0.019 42.103 42.059 0.042 0.000 0.994 914 L HN 0.152 nan 8.230 nan 0.000 0.462 915 V N 1.722 121.710 119.914 0.123 0.000 2.637 915 V HA -0.045 4.065 4.120 -0.017 0.000 0.296 915 V C 1.088 177.261 176.094 0.131 0.000 1.046 915 V CA 0.093 62.508 62.300 0.191 0.000 1.066 915 V CB 1.167 33.172 31.823 0.302 0.000 0.968 915 V HN 0.387 nan 8.190 nan 0.000 0.483 916 K N 3.974 124.426 120.400 0.085 0.000 2.139 916 K HA 0.140 4.449 4.320 -0.017 0.000 0.217 916 K C 0.626 177.251 176.600 0.041 0.000 1.025 916 K CA 0.128 56.437 56.287 0.037 0.000 0.947 916 K CB -0.083 32.411 32.500 -0.010 0.000 0.897 916 K HN 0.442 nan 8.250 nan 0.000 0.457 917 N N 2.090 120.774 118.700 -0.027 0.000 3.115 917 N HA -0.003 4.726 4.740 -0.017 0.000 0.305 917 N C 0.905 176.482 175.510 0.110 0.000 1.305 917 N CA 0.017 53.066 53.050 -0.002 0.000 1.154 917 N CB 0.389 38.820 38.487 -0.094 0.000 1.454 917 N HN 0.236 nan 8.380 nan 0.000 0.551 918 L N 1.727 123.067 121.223 0.194 0.000 2.043 918 L HA -0.276 4.053 4.340 -0.017 0.000 0.212 918 L C 2.605 179.657 176.870 0.304 0.000 1.075 918 L CA 1.841 56.866 54.840 0.308 0.000 0.752 918 L CB -0.482 41.752 42.059 0.291 0.000 0.891 918 L HN 0.397 nan 8.230 nan 0.000 0.432 919 Q N -0.583 119.375 119.800 0.263 0.000 2.197 919 Q HA -0.310 4.019 4.340 -0.017 0.000 0.211 919 Q C 1.528 177.804 176.000 0.459 0.000 0.993 919 Q CA 2.171 58.180 55.803 0.343 0.000 0.883 919 Q CB -1.625 27.341 28.738 0.380 0.000 0.916 919 Q HN 0.632 nan 8.270 nan 0.000 0.418 920 N N 0.612 119.528 118.700 0.360 0.000 2.586 920 N HA -0.096 4.634 4.740 -0.017 0.000 0.191 920 N C 1.422 177.115 175.510 0.304 0.000 1.085 920 N CA 1.086 54.332 53.050 0.326 0.000 0.921 920 N CB -0.009 38.624 38.487 0.244 0.000 0.954 920 N HN 0.370 nan 8.380 nan 0.000 0.448 921 I N -0.808 119.893 120.570 0.219 0.000 3.081 921 I HA -0.093 4.066 4.170 -0.017 0.000 0.274 921 I C 2.008 178.079 176.117 -0.077 0.000 1.178 921 I CA 0.112 61.394 61.300 -0.030 0.000 1.460 921 I CB -1.066 36.732 38.000 -0.337 0.000 1.137 921 I HN 0.016 nan 8.210 nan 0.000 0.443 922 Y N 2.662 122.905 120.300 -0.094 0.000 2.044 922 Y HA -0.300 4.240 4.550 -0.017 0.000 0.264 922 Y C 2.517 178.416 175.900 -0.002 0.000 1.111 922 Y CA 1.622 59.658 58.100 -0.106 0.000 1.088 922 Y CB -1.159 37.243 38.460 -0.097 0.000 0.981 922 Y HN 0.015 nan 8.280 nan 0.000 0.478 923 F N 0.291 120.173 119.950 -0.114 0.000 2.106 923 F HA -0.371 4.146 4.527 -0.018 0.000 0.299 923 F C 2.480 178.210 175.800 -0.116 0.000 1.082 923 F CA 1.899 59.786 58.000 -0.189 0.000 1.244 923 F CB -1.308 37.695 39.000 0.004 0.000 0.997 923 F HN 0.145 nan 8.300 nan 0.000 0.486 924 L N -1.704 119.612 121.223 0.155 0.000 1.990 924 L HA -0.273 4.056 4.340 -0.017 0.000 0.213 924 L C 2.059 178.881 176.870 -0.080 0.000 1.072 924 L CA 1.664 56.518 54.840 0.023 0.000 0.755 924 L CB -0.803 41.285 42.059 0.049 0.000 0.889 924 L HN 0.164 nan 8.230 nan 0.000 0.432 925 Y N -1.351 118.943 120.300 -0.010 0.000 2.466 925 Y HA -0.037 4.502 4.550 -0.018 0.000 0.272 925 Y C 2.214 178.119 175.900 0.009 0.000 1.169 925 Y CA 0.217 58.375 58.100 0.097 0.000 1.285 925 Y CB 0.031 38.481 38.460 -0.017 0.000 1.078 925 Y HN 0.174 nan 8.280 nan 0.000 0.523 926 E N 0.398 120.559 120.200 -0.065 0.000 2.162 926 E HA 0.140 4.479 4.350 -0.017 0.000 0.193 926 E C 1.655 178.212 176.600 -0.071 0.000 0.953 926 E CA 0.625 56.898 56.400 -0.210 0.000 0.849 926 E CB -0.334 28.894 29.700 -0.787 0.000 0.810 926 E HN 0.230 nan 8.360 nan 0.000 0.470 927 G N 0.195 108.969 108.800 -0.044 0.000 2.647 927 G HA2 0.034 3.983 3.960 -0.017 0.000 0.271 927 G HA3 0.034 3.983 3.960 -0.017 0.000 0.271 927 G C -0.435 174.497 174.900 0.053 0.000 1.300 927 G CA -0.258 44.856 45.100 0.023 0.000 0.997 927 G HN 0.132 nan 8.290 nan 0.000 0.533 928 D N 1.342 121.757 120.400 0.025 0.000 2.277 928 D HA 0.271 4.900 4.640 -0.017 0.000 0.249 928 D C -1.385 174.828 176.300 -0.146 0.000 1.134 928 D CA -0.611 53.377 54.000 -0.020 0.000 0.863 928 D CB 1.612 42.408 40.800 -0.006 0.000 1.143 928 D HN 0.137 nan 8.370 nan 0.000 0.458 929 P HA 0.059 nan 4.420 nan 0.000 0.288 929 P C -0.340 176.694 177.300 -0.443 0.000 1.291 929 P CA -0.412 62.336 63.100 -0.586 0.000 0.766 929 P CB 0.797 31.848 31.700 -1.082 0.000 1.242 930 V N -0.066 119.539 119.914 -0.514 0.000 2.435 930 V HA 0.463 4.572 4.120 -0.017 0.000 0.290 930 V C 0.392 176.188 176.094 -0.497 0.000 1.030 930 V CA -0.248 61.823 62.300 -0.383 0.000 0.881 930 V CB 1.021 32.663 31.823 -0.302 0.000 0.983 930 V HN 0.809 nan 8.190 nan 0.000 0.445 931 T N 0.971 115.240 114.554 -0.474 0.000 2.937 931 T HA 0.634 4.974 4.350 -0.017 0.000 0.297 931 T C -0.982 173.423 174.700 -0.492 0.000 0.991 931 T CA -0.656 61.218 62.100 -0.376 0.000 0.990 931 T CB 1.171 69.900 68.868 -0.231 0.000 0.991 931 T HN 0.661 nan 8.240 nan 0.000 0.440 932 H N 1.949 121.007 119.070 -0.019 0.000 2.856 932 H HA 0.435 4.980 4.556 -0.019 0.000 0.355 932 H C -0.812 174.539 175.328 0.040 0.000 1.079 932 H CA -0.615 55.440 56.048 0.011 0.000 1.240 932 H CB 2.169 31.928 29.762 -0.005 0.000 1.701 932 H HN 0.681 nan 8.280 nan 0.000 0.527 933 E N 1.676 121.995 120.200 0.198 0.000 2.179 933 E HA 0.097 4.437 4.350 -0.017 0.000 0.275 933 E C -0.104 176.610 176.600 0.190 0.000 0.945 933 E CA -0.848 55.663 56.400 0.185 0.000 0.792 933 E CB 2.023 31.811 29.700 0.147 0.000 1.125 933 E HN 0.595 nan 8.360 nan 0.000 0.397 934 N N 0.938 119.786 118.700 0.247 0.000 2.586 934 N HA -0.201 4.528 4.740 -0.017 0.000 0.282 934 N C -1.323 174.204 175.510 0.028 0.000 1.171 934 N CA 0.753 53.794 53.050 -0.014 0.000 0.733 934 N CB -0.802 37.528 38.487 -0.262 0.000 0.910 934 N HN 0.362 nan 8.380 nan 0.000 0.548 935 V N -1.255 118.720 119.914 0.101 0.000 3.007 935 V HA 0.775 4.884 4.120 -0.017 0.000 0.311 935 V C -0.089 176.106 176.094 0.168 0.000 1.120 935 V CA -1.056 61.321 62.300 0.128 0.000 0.980 935 V CB 2.221 34.153 31.823 0.182 0.000 1.033 935 V HN 0.379 nan 8.190 nan 0.000 0.429 936 K N 2.025 122.455 120.400 0.049 0.000 2.324 936 K HA 0.691 5.000 4.320 -0.017 0.000 0.253 936 K C 0.268 176.654 176.600 -0.357 0.000 0.932 936 K CA -0.048 56.194 56.287 -0.076 0.000 0.799 936 K CB 2.044 34.505 32.500 -0.066 0.000 1.154 936 K HN 1.238 nan 8.250 nan 0.000 0.425 937 S N 1.317 116.616 115.700 -0.669 0.000 2.580 937 S HA 0.086 4.546 4.470 -0.017 0.000 0.266 937 S C 0.838 175.191 174.600 -0.412 0.000 1.354 937 S CA -0.000 57.648 58.200 -0.921 0.000 1.008 937 S CB 1.025 63.799 63.200 -0.711 0.000 0.898 937 S HN 0.678 nan 8.310 nan 0.000 0.555 938 V N -3.128 116.593 119.914 -0.322 0.000 3.392 938 V HA 0.513 4.622 4.120 -0.017 0.000 0.285 938 V C -0.345 175.676 176.094 -0.121 0.000 1.582 938 V CA 0.288 62.483 62.300 -0.174 0.000 1.034 938 V CB -0.598 31.145 31.823 -0.133 0.000 0.846 938 V HN 0.932 nan 8.190 nan 0.000 0.431 939 D N 0.107 120.432 120.400 -0.125 0.000 2.926 939 D HA 0.399 5.028 4.640 -0.017 0.000 0.272 939 D C -1.514 174.741 176.300 -0.076 0.000 1.172 939 D CA -0.064 53.888 54.000 -0.080 0.000 0.731 939 D CB 1.494 42.258 40.800 -0.059 0.000 1.282 939 D HN 0.555 nan 8.370 nan 0.000 0.430 940 Q N 1.253 121.018 119.800 -0.057 0.000 2.421 940 Q HA 0.552 4.881 4.340 -0.017 0.000 0.280 940 Q C -0.869 175.100 176.000 -0.052 0.000 1.085 940 Q CA -0.940 54.830 55.803 -0.056 0.000 0.807 940 Q CB 2.377 31.084 28.738 -0.052 0.000 1.405 940 Q HN 0.430 nan 8.270 nan 0.000 0.419 941 L N 1.360 122.543 121.223 -0.066 0.000 2.116 941 L HA 0.363 4.693 4.340 -0.017 0.000 0.200 941 L C -0.051 176.779 176.870 -0.066 0.000 1.084 941 L CA 1.263 56.066 54.840 -0.063 0.000 0.766 941 L CB 0.135 42.152 42.059 -0.070 0.000 0.930 941 L HN 0.734 nan 8.230 nan 0.000 0.453 942 L N -1.411 119.751 121.223 -0.101 0.000 2.304 942 L HA 0.323 4.653 4.340 -0.017 0.000 0.268 942 L C 1.639 178.486 176.870 -0.039 0.000 1.010 942 L CA -0.478 54.321 54.840 -0.069 0.000 0.813 942 L CB 1.534 43.538 42.059 -0.092 0.000 1.315 942 L HN -0.090 nan 8.230 nan 0.000 0.445 943 S N -0.766 114.968 115.700 0.057 0.000 2.400 943 S HA -0.155 4.304 4.470 -0.017 0.000 0.232 943 S C 1.209 175.874 174.600 0.108 0.000 1.025 943 S CA 1.185 59.431 58.200 0.077 0.000 0.993 943 S CB -0.391 62.863 63.200 0.090 0.000 0.808 943 S HN 0.709 nan 8.310 nan 0.000 0.478 944 H N 0.978 120.037 119.070 -0.019 0.000 2.507 944 H HA 0.415 4.960 4.556 -0.018 0.000 0.294 944 H C -0.576 174.730 175.328 -0.037 0.000 1.064 944 H CA -0.188 55.848 56.048 -0.020 0.000 1.138 944 H CB -0.615 29.134 29.762 -0.021 0.000 1.515 944 H HN 0.466 nan 8.280 nan 0.000 0.547 945 D N 0.064 120.343 120.400 -0.202 0.000 2.744 945 D HA 0.597 5.226 4.640 -0.017 0.000 0.304 945 D C -0.840 175.408 176.300 -0.087 0.000 1.179 945 D CA -0.905 52.980 54.000 -0.192 0.000 1.024 945 D CB 1.628 42.251 40.800 -0.294 0.000 1.453 945 D HN 0.116 nan 8.370 nan 0.000 0.529 946 L N -0.451 120.744 121.223 -0.047 0.000 2.472 946 L HA 0.520 4.849 4.340 -0.017 0.000 0.260 946 L C -1.016 175.907 176.870 0.088 0.000 0.963 946 L CA -0.891 53.964 54.840 0.025 0.000 0.829 946 L CB 2.181 44.313 42.059 0.122 0.000 1.348 946 L HN 0.421 nan 8.230 nan 0.000 0.408 947 I N 1.345 121.935 120.570 0.033 0.000 2.562 947 I HA 0.473 4.632 4.170 -0.017 0.000 0.301 947 I C -1.207 174.944 176.117 0.057 0.000 1.003 947 I CA -0.683 60.664 61.300 0.077 0.000 1.127 947 I CB 1.901 39.897 38.000 -0.007 0.000 1.304 947 I HN 0.358 nan 8.210 nan 0.000 0.446 948 Y N 2.297 122.554 120.300 -0.071 0.000 2.570 948 Y HA 0.298 4.837 4.550 -0.019 0.000 0.345 948 Y C 0.089 175.951 175.900 -0.064 0.000 1.014 948 Y CA -1.314 56.744 58.100 -0.070 0.000 1.063 948 Y CB 1.334 39.742 38.460 -0.088 0.000 1.272 948 Y HN 0.434 nan 8.280 nan 0.000 0.477 949 N N 1.632 120.366 118.700 0.057 0.000 3.194 949 N HA 0.427 5.157 4.740 -0.017 0.000 0.271 949 N C -1.684 173.822 175.510 -0.006 0.000 1.308 949 N CA -0.262 52.799 53.050 0.018 0.000 1.042 949 N CB -0.023 38.454 38.487 -0.017 0.000 1.310 949 N HN 0.462 nan 8.380 nan 0.000 0.502 950 V N -1.332 118.583 119.914 0.001 0.000 3.074 950 V HA 0.771 4.880 4.120 -0.017 0.000 0.314 950 V C 0.138 176.280 176.094 0.080 0.000 1.117 950 V CA -0.807 61.432 62.300 -0.101 0.000 1.014 950 V CB 1.595 33.100 31.823 -0.530 0.000 1.057 950 V HN 0.222 nan 8.190 nan 0.000 0.438 951 S N 0.083 115.798 115.700 0.024 0.000 2.704 951 S HA 1.020 5.479 4.470 -0.017 0.000 0.305 951 S C 0.097 174.418 174.600 -0.465 0.000 1.107 951 S CA 0.042 58.133 58.200 -0.181 0.000 0.993 951 S CB 1.664 64.777 63.200 -0.145 0.000 1.110 951 S HN 1.660 nan 8.310 nan 0.000 0.534 952 G N 0.304 108.488 108.800 -1.026 0.000 2.550 952 G HA2 0.480 4.429 3.960 -0.017 0.000 0.293 952 G HA3 0.480 4.429 3.960 -0.017 0.000 0.293 952 G C -2.644 171.911 174.900 -0.575 0.000 1.402 952 G CA -0.810 43.739 45.100 -0.919 0.000 0.784 952 G HN 0.408 nan 8.290 nan 0.000 0.482 953 P HA -0.053 nan 4.420 nan 0.000 0.221 953 P C 0.211 177.440 177.300 -0.119 0.000 1.145 953 P CA 1.011 64.032 63.100 -0.130 0.000 0.795 953 P CB 0.306 31.983 31.700 -0.039 0.000 0.775 954 N N -1.459 117.183 118.700 -0.096 0.000 2.475 954 N HA 0.136 4.865 4.740 -0.017 0.000 0.272 954 N C -0.576 174.991 175.510 0.094 0.000 1.482 954 N CA -0.214 52.800 53.050 -0.060 0.000 0.863 954 N CB 0.911 39.279 38.487 -0.197 0.000 1.400 954 N HN 0.306 nan 8.380 nan 0.000 0.489 955 Y N -1.743 118.549 120.300 -0.014 0.000 2.741 955 Y HA 0.441 4.980 4.550 -0.019 0.000 0.339 955 Y C -1.348 174.560 175.900 0.013 0.000 1.226 955 Y CA -1.134 56.971 58.100 0.009 0.000 1.072 955 Y CB 0.469 38.965 38.460 0.060 0.000 1.331 955 Y HN -0.163 nan 8.280 nan 0.000 0.453 956 D N -0.833 119.674 120.400 0.178 0.000 2.640 956 D HA 0.238 4.868 4.640 -0.017 0.000 0.282 956 D C -0.972 175.409 176.300 0.135 0.000 1.558 956 D CA -0.343 53.710 54.000 0.088 0.000 0.820 956 D CB 0.469 41.274 40.800 0.008 0.000 1.243 956 D HN 0.404 nan 8.370 nan 0.000 0.456 957 K N 0.557 121.087 120.400 0.216 0.000 2.561 957 K HA 0.529 4.838 4.320 -0.017 0.000 0.254 957 K C -1.772 174.876 176.600 0.080 0.000 0.942 957 K CA -0.565 55.792 56.287 0.118 0.000 0.818 957 K CB 2.775 35.313 32.500 0.063 0.000 1.306 957 K HN 0.103 nan 8.250 nan 0.000 0.435 958 L N 0.977 122.216 121.223 0.026 0.000 2.371 958 L HA 0.636 4.966 4.340 -0.017 0.000 0.262 958 L C -1.275 175.555 176.870 -0.066 0.000 1.006 958 L CA -0.337 54.446 54.840 -0.094 0.000 0.818 958 L CB 1.942 43.924 42.059 -0.130 0.000 1.354 958 L HN 0.617 nan 8.230 nan 0.000 0.415 959 K N 1.261 121.568 120.400 -0.157 0.000 2.464 959 K HA 0.658 4.967 4.320 -0.017 0.000 0.253 959 K C -1.743 174.726 176.600 -0.217 0.000 0.933 959 K CA -0.492 55.712 56.287 -0.140 0.000 0.801 959 K CB 2.103 34.517 32.500 -0.144 0.000 1.271 959 K HN 0.653 nan 8.250 nan 0.000 0.430 960 T N 2.478 116.917 114.554 -0.192 0.000 3.066 960 T HA 0.225 4.565 4.350 -0.017 0.000 0.318 960 T C -1.388 173.157 174.700 -0.258 0.000 0.979 960 T CA -0.598 61.355 62.100 -0.246 0.000 1.025 960 T CB 0.682 69.416 68.868 -0.222 0.000 1.002 960 T HN 0.595 nan 8.240 nan 0.000 0.453 961 E N 4.373 124.342 120.200 -0.385 0.000 2.324 961 E HA 0.339 4.679 4.350 -0.017 0.000 0.271 961 E C -0.055 176.428 176.600 -0.194 0.000 1.028 961 E CA -0.218 55.975 56.400 -0.345 0.000 0.890 961 E CB 1.205 30.642 29.700 -0.438 0.000 1.004 961 E HN 0.538 nan 8.360 nan 0.000 0.431 962 L N 2.457 123.632 121.223 -0.081 0.000 2.397 962 L HA 0.239 4.568 4.340 -0.017 0.000 0.266 962 L C 1.811 178.726 176.870 0.075 0.000 1.040 962 L CA -0.609 54.218 54.840 -0.021 0.000 0.800 962 L CB 0.603 42.630 42.059 -0.054 0.000 1.324 962 L HN 0.540 nan 8.230 nan 0.000 0.469 963 K N 0.343 120.772 120.400 0.048 0.000 2.032 963 K HA -0.176 4.133 4.320 -0.017 0.000 0.209 963 K C 0.024 176.650 176.600 0.043 0.000 1.048 963 K CA 1.933 58.247 56.287 0.046 0.000 0.927 963 K CB 0.118 32.633 32.500 0.025 0.000 0.712 963 K HN 0.821 nan 8.250 nan 0.000 0.441 964 N N -3.080 115.657 118.700 0.062 0.000 3.106 964 N HA -0.050 4.680 4.740 -0.017 0.000 0.253 964 N C 0.007 175.571 175.510 0.089 0.000 1.506 964 N CA -0.761 52.317 53.050 0.047 0.000 0.876 964 N CB 0.603 39.095 38.487 0.010 0.000 1.452 964 N HN -0.085 nan 8.380 nan 0.000 0.542 965 Q N -0.358 119.481 119.800 0.065 0.000 2.045 965 Q HA -0.235 4.095 4.340 -0.017 0.000 0.206 965 Q C 0.554 176.597 176.000 0.072 0.000 0.991 965 Q CA 2.283 58.130 55.803 0.073 0.000 0.851 965 Q CB -0.187 28.576 28.738 0.043 0.000 0.911 965 Q HN 0.659 nan 8.270 nan 0.000 0.418 966 E N 0.259 120.494 120.200 0.058 0.000 2.171 966 E HA -0.207 4.133 4.350 -0.017 0.000 0.197 966 E C 1.698 178.357 176.600 0.099 0.000 0.997 966 E CA 1.568 58.005 56.400 0.061 0.000 0.810 966 E CB -0.185 29.542 29.700 0.044 0.000 0.738 966 E HN 0.455 nan 8.360 nan 0.000 0.467 967 M N -0.479 119.198 119.600 0.128 0.000 2.115 967 M HA -0.027 4.442 4.480 -0.017 0.000 0.261 967 M C 2.141 178.613 176.300 0.288 0.000 1.079 967 M CA 1.503 56.937 55.300 0.224 0.000 1.143 967 M CB -0.077 32.632 32.600 0.182 0.000 1.332 967 M HN 0.169 nan 8.290 nan 0.000 0.421 968 A N 0.268 123.191 122.820 0.171 0.000 1.884 968 A HA -0.231 4.079 4.320 -0.017 0.000 0.219 968 A C 1.941 179.630 177.584 0.176 0.000 1.197 968 A CA 2.555 54.680 52.037 0.147 0.000 0.637 968 A CB -1.880 17.167 19.000 0.078 0.000 0.827 968 A HN 0.700 nan 8.150 nan 0.000 0.450 969 T N -2.283 112.344 114.554 0.122 0.000 3.541 969 T HA 0.247 4.587 4.350 -0.017 0.000 0.255 969 T C 1.001 175.750 174.700 0.082 0.000 1.158 969 T CA 1.039 63.189 62.100 0.083 0.000 1.000 969 T CB -0.257 68.643 68.868 0.053 0.000 1.008 969 T HN 0.434 nan 8.240 nan 0.000 0.568 970 L N -1.780 119.530 121.223 0.144 0.000 2.600 970 L HA 0.431 4.761 4.340 -0.017 0.000 0.213 970 L C 0.999 177.857 176.870 -0.021 0.000 1.045 970 L CA 0.035 54.892 54.840 0.030 0.000 0.863 970 L CB 0.406 42.459 42.059 -0.010 0.000 1.189 970 L HN 0.195 nan 8.230 nan 0.000 0.484 971 F N 0.456 120.425 119.950 0.031 0.000 2.765 971 F HA 0.171 4.687 4.527 -0.019 0.000 0.302 971 F C 2.119 177.934 175.800 0.025 0.000 1.111 971 F CA 0.136 58.163 58.000 0.044 0.000 1.359 971 F CB -0.383 38.663 39.000 0.077 0.000 1.097 971 F HN -0.025 nan 8.300 nan 0.000 0.577 972 K N 0.518 121.022 120.400 0.172 0.000 2.089 972 K HA -0.222 4.087 4.320 -0.017 0.000 0.210 972 K C 0.312 176.918 176.600 0.010 0.000 1.048 972 K CA 2.070 58.395 56.287 0.063 0.000 0.926 972 K CB -0.045 32.476 32.500 0.035 0.000 0.714 972 K HN 0.120 nan 8.250 nan 0.000 0.448 973 D N -0.349 120.060 120.400 0.015 0.000 2.571 973 D HA 0.121 4.750 4.640 -0.017 0.000 0.239 973 D C -0.774 175.528 176.300 0.002 0.000 1.267 973 D CA 0.000 53.995 54.000 -0.009 0.000 0.823 973 D CB 0.733 41.523 40.800 -0.017 0.000 1.056 973 D HN -0.019 nan 8.370 nan 0.000 0.494 974 K N 0.370 120.790 120.400 0.033 0.000 2.139 974 K HA 0.427 4.737 4.320 -0.017 0.000 0.243 974 K C 0.085 176.733 176.600 0.080 0.000 0.983 974 K CA -0.665 55.645 56.287 0.040 0.000 0.890 974 K CB 0.955 33.467 32.500 0.019 0.000 1.090 974 K HN -0.193 nan 8.250 nan 0.000 0.445 975 N N 0.738 119.482 118.700 0.073 0.000 2.455 975 N HA 0.374 5.103 4.740 -0.017 0.000 0.280 975 N C -0.763 174.853 175.510 0.177 0.000 1.055 975 N CA -0.409 52.693 53.050 0.087 0.000 0.961 975 N CB 1.362 39.844 38.487 -0.008 0.000 1.121 975 N HN 0.369 nan 8.380 nan 0.000 0.476 976 V N -1.361 118.690 119.914 0.228 0.000 3.160 976 V HA 0.595 4.705 4.120 -0.017 0.000 0.310 976 V C -1.120 175.105 176.094 0.219 0.000 1.181 976 V CA -1.030 61.426 62.300 0.260 0.000 1.047 976 V CB 2.719 34.727 31.823 0.309 0.000 1.068 976 V HN 0.358 nan 8.190 nan 0.000 0.441 977 D N 1.682 122.181 120.400 0.165 0.000 2.344 977 D HA 0.609 5.239 4.640 -0.017 0.000 0.239 977 D C -0.595 175.736 176.300 0.052 0.000 1.064 977 D CA 0.052 54.120 54.000 0.112 0.000 0.829 977 D CB 2.302 43.141 40.800 0.065 0.000 1.129 977 D HN 0.577 nan 8.370 nan 0.000 0.506 978 I N 1.885 122.470 120.570 0.026 0.000 2.428 978 I HA 0.314 4.474 4.170 -0.017 0.000 0.296 978 I C -0.823 175.304 176.117 0.016 0.000 0.985 978 I CA -0.820 60.455 61.300 -0.043 0.000 1.260 978 I CB 1.148 39.062 38.000 -0.143 0.000 1.389 978 I HN 0.297 nan 8.210 nan 0.000 0.484 979 Y N 4.509 124.725 120.300 -0.141 0.000 2.278 979 Y HA 0.585 5.125 4.550 -0.016 0.000 0.328 979 Y C -0.462 175.318 175.900 -0.199 0.000 1.166 979 Y CA -0.448 57.558 58.100 -0.156 0.000 1.211 979 Y CB 1.373 39.765 38.460 -0.114 0.000 1.167 979 Y HN 0.616 nan 8.280 nan 0.000 0.434 980 G N 2.448 110.991 108.800 -0.429 0.000 2.704 980 G HA2 0.512 4.461 3.960 -0.017 0.000 0.293 980 G HA3 0.512 4.461 3.960 -0.017 0.000 0.293 980 G C -1.950 172.711 174.900 -0.398 0.000 1.421 980 G CA -0.848 44.055 45.100 -0.328 0.000 0.870 980 G HN 0.357 nan 8.290 nan 0.000 0.492 981 V N 2.196 121.936 119.914 -0.290 0.000 2.455 981 V HA 0.354 4.463 4.120 -0.017 0.000 0.273 981 V C 0.216 176.208 176.094 -0.170 0.000 1.045 981 V CA -0.385 61.752 62.300 -0.272 0.000 0.976 981 V CB 0.848 32.570 31.823 -0.167 0.000 0.993 981 V HN 0.847 nan 8.190 nan 0.000 0.475 982 E N 6.150 126.200 120.200 -0.250 0.000 2.232 982 E HA 0.502 4.842 4.350 -0.017 0.000 0.264 982 E C -1.246 175.180 176.600 -0.290 0.000 0.973 982 E CA -0.806 55.410 56.400 -0.306 0.000 0.849 982 E CB 2.197 31.606 29.700 -0.486 0.000 1.198 982 E HN 0.598 nan 8.360 nan 0.000 0.407 983 Y N -1.479 118.546 120.300 -0.458 0.000 2.553 983 Y HA 0.569 5.109 4.550 -0.018 0.000 0.347 983 Y C -0.696 174.899 175.900 -0.508 0.000 1.019 983 Y CA -1.110 56.737 58.100 -0.422 0.000 1.032 983 Y CB 0.995 39.383 38.460 -0.120 0.000 1.284 983 Y HN 0.337 nan 8.280 nan 0.000 0.466 984 Y N -0.696 119.703 120.300 0.164 0.000 2.535 984 Y HA 0.198 4.738 4.550 -0.018 0.000 0.264 984 Y C 0.491 176.478 175.900 0.145 0.000 1.087 984 Y CA -0.338 57.801 58.100 0.064 0.000 1.285 984 Y CB -0.060 38.424 38.460 0.041 0.000 1.200 984 Y HN 0.777 nan 8.280 nan 0.000 0.514 985 H N 2.239 121.455 119.070 0.243 0.000 2.800 985 H HA 0.411 4.957 4.556 -0.018 0.000 0.291 985 H C -0.294 175.122 175.328 0.147 0.000 1.076 985 H CA -0.537 55.595 56.048 0.141 0.000 1.452 985 H CB -0.206 29.612 29.762 0.093 0.000 1.461 985 H HN 0.181 nan 8.280 nan 0.000 0.488 986 L N 4.206 125.249 121.223 -0.301 0.000 2.939 986 L HA -0.238 4.091 4.340 -0.017 0.000 0.705 986 L C -1.054 175.784 176.870 -0.053 0.000 1.098 986 L CA 0.236 54.894 54.840 -0.304 0.000 1.347 986 L CB -1.750 40.160 42.059 -0.248 0.000 1.956 986 L HN 0.781 nan 8.230 nan 0.000 0.922 987 c N 3.503 121.928 118.600 -0.291 0.000 2.817 987 c HA 0.664 5.224 4.570 -0.017 0.000 0.385 987 c C -0.461 173.458 174.090 -0.286 0.000 1.050 987 c CA -0.525 55.711 56.329 -0.157 0.000 1.245 987 c CB 0.941 43.353 42.510 -0.162 0.000 1.706 987 c HN 0.428 nan 8.230 nan 0.000 0.488 988 Y N 5.126 125.416 120.300 -0.017 0.000 2.446 988 Y HA 0.740 5.280 4.550 -0.018 0.000 0.338 988 Y C 0.354 176.225 175.900 -0.047 0.000 1.055 988 Y CA -0.923 57.163 58.100 -0.025 0.000 1.101 988 Y CB 1.271 39.720 38.460 -0.018 0.000 1.221 988 Y HN 0.562 nan 8.280 nan 0.000 0.460 989 L N 0.201 121.496 121.223 0.119 0.000 2.598 989 L HA 0.473 4.802 4.340 -0.017 0.000 0.205 989 L C -0.525 176.368 176.870 0.038 0.000 1.054 989 L CA 0.308 55.174 54.840 0.044 0.000 0.934 989 L CB 1.062 43.128 42.059 0.012 0.000 1.704 989 L HN 0.752 nan 8.230 nan 0.000 0.491 990 C N -0.703 118.624 119.300 0.045 0.000 3.284 990 C HA 0.243 4.692 4.460 -0.017 0.000 0.338 990 C C 1.352 176.365 174.990 0.039 0.000 1.237 990 C CA -0.324 58.713 59.018 0.031 0.000 1.276 990 C CB 1.428 29.176 27.740 0.013 0.000 1.601 990 C HN 0.727 nan 8.230 nan 0.000 0.494 991 E N 1.445 121.664 120.200 0.032 0.000 2.147 991 E HA -0.234 4.106 4.350 -0.017 0.000 0.199 991 E C 0.431 177.046 176.600 0.026 0.000 1.005 991 E CA 1.609 58.029 56.400 0.033 0.000 0.810 991 E CB -0.219 29.494 29.700 0.022 0.000 0.736 991 E HN 0.627 nan 8.360 nan 0.000 0.460 992 N N 1.092 119.803 118.700 0.018 0.000 2.389 992 N HA 0.233 4.963 4.740 -0.017 0.000 0.237 992 N C -0.839 174.678 175.510 0.012 0.000 1.148 992 N CA 0.457 53.514 53.050 0.012 0.000 0.854 992 N CB 1.150 39.642 38.487 0.007 0.000 1.115 992 N HN 0.197 nan 8.380 nan 0.000 0.492 993 A N 0.754 123.584 122.820 0.017 0.000 2.332 993 A HA 0.478 4.788 4.320 -0.017 0.000 0.300 993 A C -0.334 177.257 177.584 0.012 0.000 1.153 993 A CA -0.664 51.382 52.037 0.015 0.000 0.764 993 A CB 1.432 20.443 19.000 0.018 0.000 1.174 993 A HN 0.131 nan 8.150 nan 0.000 0.467 994 E N 1.551 121.757 120.200 0.009 0.000 2.207 994 E HA 0.705 5.045 4.350 -0.017 0.000 0.270 994 E C -0.911 175.695 176.600 0.011 0.000 0.927 994 E CA -1.128 55.274 56.400 0.004 0.000 0.799 994 E CB 1.521 31.220 29.700 -0.001 0.000 1.172 994 E HN 0.588 nan 8.360 nan 0.000 0.404 995 R N 0.446 120.952 120.500 0.011 0.000 2.926 995 R HA -0.058 4.271 4.340 -0.017 0.000 0.276 995 R C -1.119 175.228 176.300 0.079 0.000 0.997 995 R CA 0.012 56.131 56.100 0.031 0.000 0.652 995 R CB -2.205 28.110 30.300 0.025 0.000 1.413 995 R HN 0.557 nan 8.270 nan 0.000 0.405 996 S N 0.133 115.878 115.700 0.074 0.000 2.648 996 S HA 0.920 5.379 4.470 -0.017 0.000 0.305 996 S C -0.398 174.238 174.600 0.059 0.000 1.094 996 S CA -0.361 57.870 58.200 0.052 0.000 0.983 996 S CB 2.372 65.567 63.200 -0.008 0.000 1.101 996 S HN 0.598 nan 8.310 nan 0.000 0.514 997 A N 0.886 123.636 122.820 -0.116 0.000 2.497 997 A HA 0.608 4.918 4.320 -0.017 0.000 0.280 997 A C -0.577 176.726 177.584 -0.469 0.000 1.065 997 A CA -0.561 51.290 52.037 -0.310 0.000 0.781 997 A CB 0.107 18.766 19.000 -0.568 0.000 1.289 997 A HN 0.801 nan 8.150 nan 0.000 0.415 998 c N 1.976 120.161 118.600 -0.692 0.000 2.325 998 c HA 0.933 5.493 4.570 -0.017 0.000 0.370 998 c C 0.292 173.980 174.090 -0.670 0.000 1.217 998 c CA -0.025 55.840 56.329 -0.773 0.000 2.254 998 c CB 0.410 42.214 42.510 -1.177 0.000 2.282 998 c HN 0.920 nan 8.230 nan 0.000 0.564 999 I N -1.662 118.693 120.570 -0.360 0.000 3.033 999 I HA 0.510 4.669 4.170 -0.017 0.000 0.306 999 I C -2.216 173.894 176.117 -0.010 0.000 1.473 999 I CA -0.860 60.404 61.300 -0.059 0.000 0.951 999 I CB 1.475 39.380 38.000 -0.158 0.000 1.338 999 I HN 0.449 nan 8.210 nan 0.000 0.518 1000 Y N 1.721 122.021 120.300 0.001 0.000 2.376 1000 Y HA 0.731 5.270 4.550 -0.018 0.000 0.340 1000 Y C 0.993 176.869 175.900 -0.039 0.000 0.965 1000 Y CA 0.348 58.451 58.100 0.005 0.000 1.078 1000 Y CB 1.516 40.007 38.460 0.052 0.000 1.193 1000 Y HN 1.127 nan 8.280 nan 0.000 0.452 1001 G N 1.953 110.764 108.800 0.017 0.000 2.596 1001 G HA2 0.020 3.969 3.960 -0.017 0.000 0.295 1001 G HA3 0.020 3.969 3.960 -0.017 0.000 0.295 1001 G C 0.925 175.762 174.900 -0.106 0.000 1.240 1001 G CA 0.482 45.548 45.100 -0.057 0.000 0.985 1001 G HN 1.964 nan 8.290 nan 0.000 0.555 1002 G N -2.992 105.752 108.800 -0.092 0.000 2.147 1002 G HA2 0.133 4.083 3.960 -0.017 0.000 0.244 1002 G HA3 0.133 4.083 3.960 -0.017 0.000 0.244 1002 G C 0.188 175.031 174.900 -0.095 0.000 1.005 1002 G CA 0.935 45.987 45.100 -0.081 0.000 0.713 1002 G HN 1.865 nan 8.290 nan 0.000 0.515 1003 V N 1.318 121.147 119.914 -0.141 0.000 2.384 1003 V HA 0.831 4.941 4.120 -0.017 0.000 0.287 1003 V C 0.475 176.567 176.094 -0.002 0.000 1.020 1003 V CA 0.164 62.373 62.300 -0.152 0.000 0.850 1003 V CB 1.686 33.264 31.823 -0.408 0.000 0.987 1003 V HN 0.887 nan 8.190 nan 0.000 0.436 1004 T N 1.087 115.708 114.554 0.112 0.000 2.900 1004 T HA 0.489 4.829 4.350 -0.017 0.000 0.295 1004 T C -0.313 174.524 174.700 0.229 0.000 1.044 1004 T CA -0.929 61.284 62.100 0.189 0.000 0.995 1004 T CB 1.590 70.514 68.868 0.093 0.000 1.072 1004 T HN 0.434 nan 8.240 nan 0.000 0.473 1005 N N 0.968 119.799 118.700 0.218 0.000 2.297 1005 N HA 0.002 4.732 4.740 -0.017 0.000 0.232 1005 N C 0.699 176.308 175.510 0.164 0.000 1.311 1005 N CA -0.218 52.937 53.050 0.175 0.000 0.897 1005 N CB 0.487 39.031 38.487 0.095 0.000 1.137 1005 N HN 0.770 nan 8.380 nan 0.000 0.449 1006 H N 0.348 119.463 119.070 0.075 0.000 2.393 1006 H HA 0.011 4.556 4.556 -0.017 0.000 0.301 1006 H C -0.129 175.239 175.328 0.067 0.000 1.019 1006 H CA 0.455 56.539 56.048 0.060 0.000 1.311 1006 H CB 0.483 30.282 29.762 0.062 0.000 1.475 1006 H HN 0.648 nan 8.280 nan 0.000 0.572 1007 E N 0.938 121.319 120.200 0.302 0.000 2.344 1007 E HA 0.233 4.572 4.350 -0.017 0.000 0.270 1007 E C 0.857 177.518 176.600 0.101 0.000 1.021 1007 E CA 0.510 57.039 56.400 0.216 0.000 0.887 1007 E CB 1.240 31.047 29.700 0.179 0.000 0.997 1007 E HN 0.608 nan 8.360 nan 0.000 0.429 1008 G N 4.685 113.534 108.800 0.081 0.000 2.640 1008 G HA2 -0.452 3.498 3.960 -0.017 0.000 0.226 1008 G HA3 -0.452 3.498 3.960 -0.017 0.000 0.226 1008 G C 1.088 176.016 174.900 0.047 0.000 1.222 1008 G CA 0.434 45.566 45.100 0.053 0.000 0.729 1008 G HN 0.611 nan 8.290 nan 0.000 0.516 1009 N N 1.195 119.921 118.700 0.043 0.000 2.635 1009 N HA -0.025 4.704 4.740 -0.017 0.000 0.191 1009 N C 0.728 176.276 175.510 0.063 0.000 1.155 1009 N CA 1.278 54.350 53.050 0.038 0.000 0.927 1009 N CB -0.355 38.148 38.487 0.027 0.000 0.976 1009 N HN 0.816 nan 8.380 nan 0.000 0.448 1010 H N -0.463 118.560 119.070 -0.077 0.000 2.481 1010 H HA 0.333 4.893 4.556 0.007 0.000 0.339 1010 H C -0.386 174.915 175.328 -0.046 0.000 1.131 1010 H CA -0.813 55.183 56.048 -0.088 0.000 1.301 1010 H CB 0.809 30.482 29.762 -0.148 0.000 1.476 1010 H HN -0.006 nan 8.280 nan 0.000 0.529 1011 L N 2.852 124.105 121.223 0.049 0.000 2.332 1011 L HA 0.166 4.496 4.340 -0.017 0.000 0.269 1011 L C 1.209 177.929 176.870 -0.250 0.000 1.016 1011 L CA -0.856 53.931 54.840 -0.089 0.000 0.809 1011 L CB 1.721 43.781 42.059 0.003 0.000 1.280 1011 L HN 0.705 nan 8.230 nan 0.000 0.447 1012 E N 0.730 120.839 120.200 -0.151 0.000 2.033 1012 E HA 0.102 4.441 4.350 -0.017 0.000 0.189 1012 E C -0.181 176.370 176.600 -0.080 0.000 0.979 1012 E CA 1.169 57.488 56.400 -0.135 0.000 0.802 1012 E CB 0.269 29.920 29.700 -0.083 0.000 0.763 1012 E HN 0.273 nan 8.360 nan 0.000 0.449 1013 I N 1.269 121.812 120.570 -0.046 0.000 2.474 1013 I HA 0.223 4.382 4.170 -0.017 0.000 0.294 1013 I C -2.358 173.755 176.117 -0.007 0.000 1.005 1013 I CA -2.672 58.615 61.300 -0.020 0.000 1.113 1013 I CB 1.295 39.285 38.000 -0.016 0.000 1.289 1013 I HN -0.215 nan 8.210 nan 0.000 0.436 1014 P HA 0.026 nan 4.420 nan 0.000 0.260 1014 P C -0.736 176.563 177.300 -0.002 0.000 1.185 1014 P CA -0.222 62.883 63.100 0.010 0.000 0.763 1014 P CB 0.262 31.971 31.700 0.015 0.000 0.776 1015 K N 4.078 124.475 120.400 -0.004 0.000 2.322 1015 K HA 0.123 4.433 4.320 -0.017 0.000 0.283 1015 K C -0.109 176.476 176.600 -0.025 0.000 1.042 1015 K CA 0.009 56.287 56.287 -0.014 0.000 0.958 1015 K CB 0.365 32.858 32.500 -0.012 0.000 0.984 1015 K HN 0.143 nan 8.250 nan 0.000 0.473 1016 K N 5.371 125.751 120.400 -0.032 0.000 2.262 1016 K HA 0.304 4.614 4.320 -0.017 0.000 0.282 1016 K C -0.170 176.390 176.600 -0.067 0.000 1.066 1016 K CA -0.276 55.982 56.287 -0.049 0.000 0.901 1016 K CB 0.620 33.094 32.500 -0.044 0.000 1.089 1016 K HN 0.606 nan 8.250 nan 0.000 0.476 1017 I N 2.522 123.036 120.570 -0.093 0.000 2.460 1017 I HA 0.276 4.435 4.170 -0.017 0.000 0.298 1017 I C -0.131 175.874 176.117 -0.186 0.000 0.989 1017 I CA -1.272 59.956 61.300 -0.120 0.000 1.173 1017 I CB 1.950 39.882 38.000 -0.114 0.000 1.338 1017 I HN 0.063 nan 8.210 nan 0.000 0.456 1018 V N 6.498 126.298 119.914 -0.190 0.000 2.483 1018 V HA 0.404 4.513 4.120 -0.017 0.000 0.295 1018 V C -0.084 175.827 176.094 -0.305 0.000 1.035 1018 V CA -0.673 61.479 62.300 -0.246 0.000 0.896 1018 V CB 2.008 33.732 31.823 -0.165 0.000 0.986 1018 V HN 0.378 nan 8.190 nan 0.000 0.447 1019 V N 5.002 124.632 119.914 -0.474 0.000 2.459 1019 V HA 0.479 4.589 4.120 -0.017 0.000 0.295 1019 V C -0.098 175.840 176.094 -0.261 0.000 1.029 1019 V CA -0.919 61.106 62.300 -0.459 0.000 0.874 1019 V CB 1.810 33.129 31.823 -0.840 0.000 0.985 1019 V HN 0.829 nan 8.190 nan 0.000 0.438 1020 K N 3.474 123.793 120.400 -0.135 0.000 2.244 1020 K HA 0.747 5.056 4.320 -0.017 0.000 0.260 1020 K C -1.351 175.228 176.600 -0.035 0.000 0.951 1020 K CA -0.670 55.576 56.287 -0.068 0.000 0.826 1020 K CB 2.357 34.807 32.500 -0.083 0.000 1.108 1020 K HN 0.414 nan 8.250 nan 0.000 0.433 1021 V N 2.176 122.090 119.914 0.001 0.000 2.448 1021 V HA 0.275 4.385 4.120 -0.017 0.000 0.295 1021 V C -0.508 175.525 176.094 -0.102 0.000 1.025 1021 V CA -0.715 61.578 62.300 -0.012 0.000 0.859 1021 V CB 1.728 33.609 31.823 0.098 0.000 0.988 1021 V HN 0.757 nan 8.190 nan 0.000 0.431 1022 S N 5.610 121.174 115.700 -0.227 0.000 2.501 1022 S HA 0.791 5.250 4.470 -0.017 0.000 0.301 1022 S C -0.520 173.989 174.600 -0.152 0.000 1.096 1022 S CA -0.504 57.534 58.200 -0.270 0.000 1.063 1022 S CB 1.463 64.318 63.200 -0.575 0.000 1.042 1022 S HN 0.556 nan 8.310 nan 0.000 0.494 1023 I N 1.807 122.327 120.570 -0.083 0.000 2.534 1023 I HA 0.277 4.436 4.170 -0.017 0.000 0.286 1023 I C -1.106 175.000 176.117 -0.019 0.000 1.094 1023 I CA -0.549 60.746 61.300 -0.007 0.000 1.055 1023 I CB 1.820 39.847 38.000 0.045 0.000 1.225 1023 I HN 0.488 nan 8.210 nan 0.000 0.435 1024 D N 5.409 125.806 120.400 -0.005 0.000 2.699 1024 D HA -0.176 4.453 4.640 -0.017 0.000 0.239 1024 D C 1.064 177.350 176.300 -0.023 0.000 1.136 1024 D CA 1.826 55.822 54.000 -0.007 0.000 0.668 1024 D CB -0.786 40.008 40.800 -0.010 0.000 1.060 1024 D HN 1.152 nan 8.370 nan 0.000 0.429 1025 G N -0.219 108.557 108.800 -0.040 0.000 3.329 1025 G HA2 -0.375 3.574 3.960 -0.017 0.000 0.220 1025 G HA3 -0.375 3.574 3.960 -0.017 0.000 0.220 1025 G C 0.631 175.481 174.900 -0.084 0.000 1.358 1025 G CA 0.228 45.296 45.100 -0.053 0.000 0.856 1025 G HN 0.970 nan 8.290 nan 0.000 0.551 1026 I N 0.578 121.110 120.570 -0.063 0.000 2.741 1026 I HA 0.429 4.589 4.170 -0.017 0.000 0.288 1026 I C 0.416 176.481 176.117 -0.087 0.000 1.192 1026 I CA 0.056 61.318 61.300 -0.063 0.000 1.426 1026 I CB 0.618 38.593 38.000 -0.042 0.000 1.367 1026 I HN 0.397 nan 8.210 nan 0.000 0.563 1027 Q N 4.615 124.360 119.800 -0.092 0.000 2.307 1027 Q HA 0.176 4.505 4.340 -0.017 0.000 0.261 1027 Q C 0.249 176.215 176.000 -0.058 0.000 1.051 1027 Q CA -0.225 55.517 55.803 -0.102 0.000 0.911 1027 Q CB 1.047 29.725 28.738 -0.100 0.000 1.227 1027 Q HN 0.927 nan 8.270 nan 0.000 0.418 1028 S N 3.576 119.250 115.700 -0.043 0.000 2.492 1028 S HA 0.145 4.604 4.470 -0.017 0.000 0.218 1028 S C -0.238 174.367 174.600 0.008 0.000 1.016 1028 S CA 0.038 58.230 58.200 -0.014 0.000 0.916 1028 S CB 0.110 63.307 63.200 -0.004 0.000 0.791 1028 S HN 0.620 nan 8.310 nan 0.000 0.513 1029 L N -2.838 118.398 121.223 0.022 0.000 3.042 1029 L HA 0.810 5.140 4.340 -0.017 0.000 0.282 1029 L C -1.322 175.600 176.870 0.087 0.000 1.032 1029 L CA -0.749 54.123 54.840 0.055 0.000 1.001 1029 L CB 1.177 43.281 42.059 0.074 0.000 1.587 1029 L HN -0.231 nan 8.230 nan 0.000 0.368 1030 S N -0.181 115.595 115.700 0.128 0.000 2.537 1030 S HA 0.917 5.376 4.470 -0.017 0.000 0.270 1030 S C -1.469 173.263 174.600 0.220 0.000 1.142 1030 S CA -0.319 57.962 58.200 0.135 0.000 0.870 1030 S CB 1.657 64.869 63.200 0.021 0.000 1.112 1030 S HN 1.186 nan 8.310 nan 0.000 0.466 1031 F N -0.728 119.137 119.950 -0.143 0.000 2.711 1031 F HA 0.847 5.365 4.527 -0.016 0.000 0.313 1031 F C -1.695 173.963 175.800 -0.237 0.000 1.141 1031 F CA -1.092 56.762 58.000 -0.244 0.000 0.941 1031 F CB 0.523 39.211 39.000 -0.521 0.000 1.349 1031 F HN 0.322 nan 8.300 nan 0.000 0.464 1032 D N 1.684 121.948 120.400 -0.227 0.000 2.299 1032 D HA 0.743 5.373 4.640 -0.017 0.000 0.243 1032 D C -0.479 175.704 176.300 -0.195 0.000 0.982 1032 D CA -0.134 53.709 54.000 -0.262 0.000 0.924 1032 D CB 2.368 43.092 40.800 -0.126 0.000 1.238 1032 D HN 0.852 nan 8.370 nan 0.000 0.484 1033 I N -3.066 117.398 120.570 -0.177 0.000 2.894 1033 I HA 0.608 4.767 4.170 -0.017 0.000 0.302 1033 I C -0.641 175.443 176.117 -0.056 0.000 1.188 1033 I CA -0.909 60.344 61.300 -0.079 0.000 1.014 1033 I CB 2.611 40.565 38.000 -0.077 0.000 1.242 1033 I HN 0.128 nan 8.210 nan 0.000 0.430 1034 E N 1.130 121.321 120.200 -0.015 0.000 2.396 1034 E HA 0.768 5.107 4.350 -0.017 0.000 0.251 1034 E C -0.961 175.627 176.600 -0.020 0.000 0.949 1034 E CA -1.019 55.373 56.400 -0.013 0.000 0.834 1034 E CB 2.200 31.905 29.700 0.008 0.000 1.309 1034 E HN 0.730 nan 8.360 nan 0.000 0.405 1035 T N -0.202 114.342 114.554 -0.017 0.000 3.033 1035 T HA 0.143 4.482 4.350 -0.017 0.000 0.362 1035 T C -1.664 173.036 174.700 0.001 0.000 1.723 1035 T CA -0.756 61.323 62.100 -0.035 0.000 1.110 1035 T CB 0.561 69.392 68.868 -0.061 0.000 1.515 1035 T HN 0.416 nan 8.240 nan 0.000 0.484 1036 N N 3.169 121.874 118.700 0.008 0.000 2.546 1036 N HA 0.290 5.020 4.740 -0.017 0.000 0.286 1036 N C -0.832 174.730 175.510 0.086 0.000 1.259 1036 N CA -0.168 52.937 53.050 0.092 0.000 0.939 1036 N CB 0.551 39.123 38.487 0.141 0.000 1.243 1036 N HN 0.466 nan 8.380 nan 0.000 0.511 1037 K N -0.191 120.227 120.400 0.030 0.000 2.502 1037 K HA 0.358 4.668 4.320 -0.017 0.000 0.257 1037 K C 0.443 177.056 176.600 0.022 0.000 0.938 1037 K CA -0.639 55.658 56.287 0.016 0.000 0.819 1037 K CB 2.549 35.031 32.500 -0.031 0.000 1.333 1037 K HN -0.185 nan 8.250 nan 0.000 0.434 1038 K N 0.767 121.184 120.400 0.028 0.000 2.262 1038 K HA 0.203 4.512 4.320 -0.017 0.000 0.200 1038 K C 0.208 176.823 176.600 0.025 0.000 1.049 1038 K CA 0.829 57.131 56.287 0.024 0.000 0.979 1038 K CB 0.342 32.858 32.500 0.026 0.000 0.773 1038 K HN 0.348 nan 8.250 nan 0.000 0.474 1039 M N 2.052 121.668 119.600 0.027 0.000 1.999 1039 M HA 0.190 4.659 4.480 -0.017 0.000 0.299 1039 M C -0.652 175.666 176.300 0.030 0.000 0.900 1039 M CA -0.761 54.561 55.300 0.036 0.000 0.904 1039 M CB 1.164 33.792 32.600 0.046 0.000 1.477 1039 M HN -0.213 nan 8.290 nan 0.000 0.403 1040 V N 0.780 120.710 119.914 0.027 0.000 2.713 1040 V HA 0.847 4.956 4.120 -0.017 0.000 0.307 1040 V C 0.491 176.607 176.094 0.036 0.000 1.052 1040 V CA -0.628 61.677 62.300 0.009 0.000 0.967 1040 V CB 1.272 33.083 31.823 -0.020 0.000 1.019 1040 V HN 0.839 nan 8.190 nan 0.000 0.459 1041 T N 0.792 115.356 114.554 0.017 0.000 2.869 1041 T HA 0.556 4.895 4.350 -0.017 0.000 0.295 1041 T C 1.272 176.007 174.700 0.058 0.000 0.987 1041 T CA 0.046 62.162 62.100 0.027 0.000 1.109 1041 T CB 1.310 70.175 68.868 -0.006 0.000 0.932 1041 T HN 1.511 nan 8.240 nan 0.000 0.518 1042 A N 1.557 124.420 122.820 0.072 0.000 2.139 1042 A HA -0.174 4.135 4.320 -0.017 0.000 0.221 1042 A C 2.335 180.056 177.584 0.228 0.000 1.159 1042 A CA 1.771 53.880 52.037 0.121 0.000 0.662 1042 A CB -0.892 18.001 19.000 -0.178 0.000 0.796 1042 A HN 0.971 nan 8.150 nan 0.000 0.463 1043 Q N -0.674 119.125 119.800 -0.002 0.000 2.046 1043 Q HA -0.206 4.123 4.340 -0.017 0.000 0.200 1043 Q C 2.101 178.117 176.000 0.028 0.000 0.975 1043 Q CA 1.620 57.248 55.803 -0.291 0.000 0.836 1043 Q CB -0.156 28.231 28.738 -0.584 0.000 0.896 1043 Q HN 0.826 nan 8.270 nan 0.000 0.428 1044 E N -0.038 120.195 120.200 0.056 0.000 2.118 1044 E HA -0.209 4.130 4.350 -0.017 0.000 0.195 1044 E C 1.963 178.622 176.600 0.099 0.000 0.992 1044 E CA 1.079 57.456 56.400 -0.038 0.000 0.804 1044 E CB -0.022 29.394 29.700 -0.472 0.000 0.741 1044 E HN 0.374 nan 8.360 nan 0.000 0.458 1045 L N 0.540 121.866 121.223 0.171 0.000 2.007 1045 L HA -0.144 4.185 4.340 -0.017 0.000 0.205 1045 L C 2.568 179.639 176.870 0.335 0.000 1.073 1045 L CA 1.252 56.227 54.840 0.226 0.000 0.744 1045 L CB -0.658 41.568 42.059 0.278 0.000 0.898 1045 L HN 0.193 nan 8.230 nan 0.000 0.435 1046 D N -0.401 120.312 120.400 0.522 0.000 2.157 1046 D HA -0.311 4.318 4.640 -0.017 0.000 0.191 1046 D C 1.972 178.600 176.300 0.546 0.000 1.004 1046 D CA 1.737 56.106 54.000 0.615 0.000 0.854 1046 D CB -0.200 41.153 40.800 0.921 0.000 0.936 1046 D HN 0.293 nan 8.370 nan 0.000 0.446 1047 Y N 1.428 121.992 120.300 0.441 0.000 2.006 1047 Y HA -0.255 4.284 4.550 -0.019 0.000 0.266 1047 Y C 2.353 178.472 175.900 0.366 0.000 1.133 1047 Y CA 2.514 60.875 58.100 0.435 0.000 1.098 1047 Y CB -0.607 38.038 38.460 0.308 0.000 0.969 1047 Y HN -0.098 nan 8.280 nan 0.000 0.482 1048 K N -0.430 120.096 120.400 0.211 0.000 2.127 1048 K HA -0.275 4.035 4.320 -0.017 0.000 0.212 1048 K C 1.949 178.607 176.600 0.098 0.000 1.050 1048 K CA 2.212 58.554 56.287 0.092 0.000 0.929 1048 K CB -0.819 31.799 32.500 0.196 0.000 0.715 1048 K HN 0.294 nan 8.250 nan 0.000 0.457 1049 V N 1.315 121.335 119.914 0.177 0.000 2.214 1049 V HA -0.312 3.798 4.120 -0.017 0.000 0.245 1049 V C 2.317 178.538 176.094 0.212 0.000 1.047 1049 V CA 1.991 64.449 62.300 0.264 0.000 0.998 1049 V CB -0.576 31.395 31.823 0.247 0.000 0.633 1049 V HN 0.339 nan 8.190 nan 0.000 0.446 1050 R N 0.141 120.703 120.500 0.103 0.000 2.096 1050 R HA -0.261 4.068 4.340 -0.017 0.000 0.240 1050 R C 2.332 178.607 176.300 -0.042 0.000 1.139 1050 R CA 1.870 57.944 56.100 -0.042 0.000 0.952 1050 R CB -0.586 29.636 30.300 -0.130 0.000 0.854 1050 R HN 0.382 nan 8.270 nan 0.000 0.436 1051 K N 0.794 121.118 120.400 -0.126 0.000 2.030 1051 K HA -0.292 4.018 4.320 -0.017 0.000 0.222 1051 K C 1.880 178.458 176.600 -0.037 0.000 1.056 1051 K CA 2.057 58.253 56.287 -0.152 0.000 0.957 1051 K CB -0.978 31.333 32.500 -0.314 0.000 0.727 1051 K HN 0.223 nan 8.250 nan 0.000 0.452 1052 Y N 1.313 121.557 120.300 -0.094 0.000 2.030 1052 Y HA -0.285 4.255 4.550 -0.016 0.000 0.274 1052 Y C 2.164 177.935 175.900 -0.215 0.000 1.153 1052 Y CA 3.257 61.277 58.100 -0.133 0.000 1.115 1052 Y CB -1.035 37.341 38.460 -0.140 0.000 0.969 1052 Y HN 0.413 nan 8.280 nan 0.000 0.488 1053 T N -1.438 113.048 114.554 -0.113 0.000 3.139 1053 T HA -0.091 4.248 4.350 -0.017 0.000 0.267 1053 T C 1.500 176.062 174.700 -0.230 0.000 1.164 1053 T CA 1.470 63.437 62.100 -0.222 0.000 1.075 1053 T CB -0.742 68.024 68.868 -0.169 0.000 0.904 1053 T HN 0.505 nan 8.240 nan 0.000 0.540 1054 I N 0.129 120.600 120.570 -0.166 0.000 3.616 1054 I HA 0.143 4.302 4.170 -0.017 0.000 0.296 1054 I C 1.628 177.711 176.117 -0.057 0.000 1.226 1054 I CA 0.213 61.470 61.300 -0.072 0.000 1.394 1054 I CB 0.190 38.229 38.000 0.066 0.000 1.171 1054 I HN 0.080 nan 8.210 nan 0.000 0.442 1055 D N 0.812 121.135 120.400 -0.128 0.000 2.350 1055 D HA 0.056 4.686 4.640 -0.017 0.000 0.213 1055 D C 1.158 177.336 176.300 -0.203 0.000 1.031 1055 D CA 0.474 54.401 54.000 -0.123 0.000 0.861 1055 D CB 0.422 41.154 40.800 -0.113 0.000 0.926 1055 D HN 0.401 nan 8.370 nan 0.000 0.520 1056 N N 0.032 118.545 118.700 -0.312 0.000 3.039 1056 N HA 0.020 4.750 4.740 -0.017 0.000 0.231 1056 N C 1.484 176.876 175.510 -0.198 0.000 1.053 1056 N CA -0.143 52.710 53.050 -0.328 0.000 1.191 1056 N CB 0.384 38.494 38.487 -0.630 0.000 1.597 1056 N HN -0.146 nan 8.380 nan 0.000 0.585 1057 K N 1.510 121.792 120.400 -0.197 0.000 2.365 1057 K HA 0.061 4.371 4.320 -0.017 0.000 0.199 1057 K C -0.333 176.278 176.600 0.018 0.000 1.045 1057 K CA 0.526 56.779 56.287 -0.057 0.000 0.962 1057 K CB -0.032 32.454 32.500 -0.023 0.000 0.759 1057 K HN 0.372 nan 8.250 nan 0.000 0.469 1058 Q N -0.174 119.593 119.800 -0.055 0.000 2.298 1058 Q HA -0.144 4.185 4.340 -0.017 0.000 0.305 1058 Q C 0.328 176.299 176.000 -0.048 0.000 1.275 1058 Q CA 0.018 55.815 55.803 -0.011 0.000 0.693 1058 Q CB -1.574 27.190 28.738 0.044 0.000 0.975 1058 Q HN 0.080 nan 8.270 nan 0.000 0.335 1059 L N 0.883 121.965 121.223 -0.234 0.000 2.095 1059 L HA 0.093 4.422 4.340 -0.017 0.000 0.204 1059 L C 0.070 176.615 176.870 -0.541 0.000 1.080 1059 L CA 2.001 56.497 54.840 -0.572 0.000 0.759 1059 L CB 0.253 41.802 42.059 -0.849 0.000 0.914 1059 L HN 0.460 nan 8.230 nan 0.000 0.439 1060 Y N -1.675 118.594 120.300 -0.053 0.000 2.605 1060 Y HA 0.604 5.143 4.550 -0.018 0.000 0.343 1060 Y C 0.349 176.212 175.900 -0.061 0.000 1.036 1060 Y CA -0.527 57.579 58.100 0.010 0.000 1.065 1060 Y CB 1.453 39.950 38.460 0.061 0.000 1.288 1060 Y HN -0.028 nan 8.280 nan 0.000 0.481 1061 T N -2.769 111.728 114.554 -0.095 0.000 2.681 1061 T HA 0.277 4.617 4.350 -0.017 0.000 0.296 1061 T C -0.854 173.357 174.700 -0.814 0.000 1.157 1061 T CA -1.100 60.624 62.100 -0.627 0.000 1.025 1061 T CB 1.481 70.173 68.868 -0.293 0.000 1.441 1061 T HN 0.546 nan 8.240 nan 0.000 0.504 1062 N N 0.836 119.019 118.700 -0.861 0.000 3.254 1062 N HA 0.429 5.159 4.740 -0.017 0.000 0.308 1062 N C 0.365 175.797 175.510 -0.131 0.000 1.281 1062 N CA 0.943 53.748 53.050 -0.408 0.000 1.212 1062 N CB -0.824 37.516 38.487 -0.245 0.000 1.478 1062 N HN 1.081 nan 8.380 nan 0.000 0.548 1063 G N 0.970 109.726 108.800 -0.073 0.000 2.368 1063 G HA2 0.044 3.993 3.960 -0.017 0.000 0.269 1063 G HA3 0.044 3.993 3.960 -0.017 0.000 0.269 1063 G C -3.104 171.822 174.900 0.042 0.000 1.291 1063 G CA -0.832 44.271 45.100 0.006 0.000 0.903 1063 G HN 0.195 nan 8.290 nan 0.000 0.483 1064 P HA 0.357 nan 4.420 nan 0.000 0.264 1064 P C -0.087 177.261 177.300 0.080 0.000 1.193 1064 P CA 0.332 63.471 63.100 0.066 0.000 0.763 1064 P CB 1.186 32.906 31.700 0.034 0.000 0.810 1065 S N 2.303 118.089 115.700 0.142 0.000 2.584 1065 S HA 0.112 4.571 4.470 -0.017 0.000 0.273 1065 S C 1.331 176.018 174.600 0.145 0.000 1.311 1065 S CA -0.572 57.742 58.200 0.189 0.000 1.034 1065 S CB 0.385 63.801 63.200 0.360 0.000 0.939 1065 S HN 0.417 nan 8.310 nan 0.000 0.513 1066 K N 2.545 123.056 120.400 0.185 0.000 2.147 1066 K HA -0.071 4.238 4.320 -0.017 0.000 0.205 1066 K C -0.202 176.356 176.600 -0.071 0.000 1.049 1066 K CA 1.274 57.585 56.287 0.040 0.000 0.936 1066 K CB -0.070 32.428 32.500 -0.003 0.000 0.722 1066 K HN 0.668 nan 8.250 nan 0.000 0.446 1067 Y N -0.534 119.767 120.300 0.002 0.000 2.564 1067 Y HA 0.219 4.759 4.550 -0.017 0.000 0.347 1067 Y C 1.500 177.340 175.900 -0.100 0.000 1.284 1067 Y CA -0.797 57.300 58.100 -0.006 0.000 1.449 1067 Y CB 0.366 38.866 38.460 0.067 0.000 1.606 1067 Y HN -0.081 nan 8.280 nan 0.000 0.594 1068 E N -0.677 119.552 120.200 0.049 0.000 2.717 1068 E HA 0.101 4.441 4.350 -0.017 0.000 0.204 1068 E C -0.628 175.807 176.600 -0.275 0.000 0.911 1068 E CA 0.591 56.881 56.400 -0.183 0.000 1.370 1068 E CB 0.471 30.123 29.700 -0.080 0.000 1.315 1068 E HN 0.570 nan 8.360 nan 0.000 0.643 1069 T N -0.834 113.723 114.554 0.006 0.000 2.847 1069 T HA 0.814 5.154 4.350 -0.017 0.000 0.291 1069 T C 0.001 174.874 174.700 0.288 0.000 0.998 1069 T CA -0.343 61.838 62.100 0.135 0.000 0.967 1069 T CB 1.383 70.325 68.868 0.122 0.000 0.954 1069 T HN 0.202 nan 8.240 nan 0.000 0.441 1070 G N 2.428 111.521 108.800 0.488 0.000 2.612 1070 G HA2 0.732 4.681 3.960 -0.017 0.000 0.298 1070 G HA3 0.732 4.681 3.960 -0.017 0.000 0.298 1070 G C -1.745 173.118 174.900 -0.063 0.000 1.336 1070 G CA -1.135 44.150 45.100 0.307 0.000 0.953 1070 G HN 1.216 nan 8.290 nan 0.000 0.482 1071 Y N -0.198 119.672 120.300 -0.717 0.000 2.521 1071 Y HA 0.670 5.210 4.550 -0.018 0.000 0.326 1071 Y C -1.683 173.785 175.900 -0.719 0.000 1.176 1071 Y CA -1.740 55.880 58.100 -0.800 0.000 1.079 1071 Y CB 0.884 39.223 38.460 -0.201 0.000 1.341 1071 Y HN 0.713 nan 8.280 nan 0.000 0.456 1072 I N 4.100 124.504 120.570 -0.278 0.000 2.428 1072 I HA 0.517 4.676 4.170 -0.017 0.000 0.296 1072 I C -0.944 175.273 176.117 0.166 0.000 0.985 1072 I CA -0.862 60.412 61.300 -0.044 0.000 1.260 1072 I CB 1.198 39.270 38.000 0.119 0.000 1.389 1072 I HN 0.837 nan 8.210 nan 0.000 0.484 1073 K N 7.032 127.444 120.400 0.019 0.000 2.358 1073 K HA 0.412 4.722 4.320 -0.017 0.000 0.260 1073 K C -1.794 174.714 176.600 -0.152 0.000 0.956 1073 K CA -0.540 55.784 56.287 0.062 0.000 0.834 1073 K CB 1.018 33.547 32.500 0.047 0.000 1.102 1073 K HN 0.405 nan 8.250 nan 0.000 0.431 1074 F N 4.596 124.386 119.950 -0.266 0.000 2.404 1074 F HA 0.421 4.936 4.527 -0.019 0.000 0.339 1074 F C 0.385 175.952 175.800 -0.389 0.000 1.105 1074 F CA -0.726 57.031 58.000 -0.405 0.000 1.087 1074 F CB 1.109 39.643 39.000 -0.777 0.000 1.143 1074 F HN 0.287 nan 8.300 nan 0.000 0.491 1075 I N 5.066 125.572 120.570 -0.108 0.000 2.621 1075 I HA 0.263 4.423 4.170 -0.017 0.000 0.276 1075 I C -2.568 173.508 176.117 -0.069 0.000 1.118 1075 I CA -1.879 59.366 61.300 -0.092 0.000 1.159 1075 I CB 0.901 38.864 38.000 -0.061 0.000 1.357 1075 I HN 0.280 nan 8.210 nan 0.000 0.513 1076 P HA 0.076 nan 4.420 nan 0.000 0.275 1076 P C 0.751 178.040 177.300 -0.019 0.000 1.227 1076 P CA -0.459 62.619 63.100 -0.037 0.000 0.781 1076 P CB 1.005 32.684 31.700 -0.035 0.000 0.906 1077 K N 3.650 124.046 120.400 -0.007 0.000 2.032 1077 K HA -0.214 4.096 4.320 -0.017 0.000 0.209 1077 K C 1.238 177.840 176.600 0.002 0.000 1.048 1077 K CA 2.595 58.880 56.287 -0.003 0.000 0.927 1077 K CB -0.694 31.807 32.500 0.001 0.000 0.712 1077 K HN 0.569 nan 8.250 nan 0.000 0.441 1078 N N 0.585 119.291 118.700 0.009 0.000 2.135 1078 N HA -0.135 4.594 4.740 -0.017 0.000 0.186 1078 N C 0.291 175.810 175.510 0.015 0.000 1.027 1078 N CA 1.301 54.359 53.050 0.014 0.000 0.849 1078 N CB -0.079 38.420 38.487 0.021 0.000 1.002 1078 N HN 0.353 nan 8.380 nan 0.000 0.425 1079 K N -2.617 117.794 120.400 0.017 0.000 2.999 1079 K HA 0.152 4.462 4.320 -0.017 0.000 0.295 1079 K C -1.589 175.028 176.600 0.027 0.000 1.082 1079 K CA -0.879 55.421 56.287 0.021 0.000 0.816 1079 K CB 0.427 32.944 32.500 0.028 0.000 1.492 1079 K HN 0.030 nan 8.250 nan 0.000 0.362 1080 E N 1.203 121.424 120.200 0.035 0.000 1.491 1080 E HA -0.204 4.136 4.350 -0.017 0.000 0.352 1080 E C -0.623 176.002 176.600 0.040 0.000 1.558 1080 E CA 1.157 57.590 56.400 0.056 0.000 1.312 1080 E CB -0.600 29.153 29.700 0.088 0.000 0.453 1080 E HN 0.609 nan 8.360 nan 0.000 0.357 1081 S N 2.279 117.989 115.700 0.017 0.000 2.652 1081 S HA 0.760 5.220 4.470 -0.017 0.000 0.270 1081 S C -0.143 174.496 174.600 0.065 0.000 1.243 1081 S CA -0.746 57.412 58.200 -0.070 0.000 0.999 1081 S CB 1.004 64.181 63.200 -0.038 0.000 0.973 1081 S HN 0.467 nan 8.310 nan 0.000 0.544 1082 F N -2.144 117.874 119.950 0.114 0.000 2.692 1082 F HA 0.924 5.440 4.527 -0.019 0.000 0.320 1082 F C -1.148 174.748 175.800 0.160 0.000 1.123 1082 F CA -1.637 56.407 58.000 0.073 0.000 0.961 1082 F CB 0.808 39.749 39.000 -0.098 0.000 1.383 1082 F HN 0.853 nan 8.300 nan 0.000 0.483 1083 W N -0.506 120.929 121.300 0.226 0.000 3.025 1083 W HA 0.756 5.405 4.660 -0.018 0.000 0.343 1083 W C -2.734 173.904 176.519 0.198 0.000 1.246 1083 W CA -2.200 55.190 57.345 0.074 0.000 1.178 1083 W CB 0.823 30.246 29.460 -0.062 0.000 1.463 1083 W HN 0.650 nan 8.180 nan 0.000 0.578 1084 F N 0.911 121.128 119.950 0.445 0.000 2.576 1084 F HA 0.225 4.741 4.527 -0.018 0.000 0.313 1084 F C 0.229 176.242 175.800 0.356 0.000 1.078 1084 F CA -1.055 57.080 58.000 0.225 0.000 0.921 1084 F CB 2.361 41.531 39.000 0.284 0.000 1.232 1084 F HN 0.082 nan 8.300 nan 0.000 0.459 1085 D N 1.899 122.571 120.400 0.453 0.000 2.264 1085 D HA 0.181 4.810 4.640 -0.017 0.000 0.250 1085 D C 0.463 177.032 176.300 0.448 0.000 1.113 1085 D CA -0.058 54.172 54.000 0.382 0.000 0.871 1085 D CB 1.060 41.933 40.800 0.121 0.000 1.167 1085 D HN 0.504 nan 8.370 nan 0.000 0.447 1086 F N 2.030 122.125 119.950 0.241 0.000 2.502 1086 F HA -0.010 4.506 4.527 -0.018 0.000 0.298 1086 F C 0.440 175.976 175.800 -0.441 0.000 1.111 1086 F CA 0.294 58.247 58.000 -0.078 0.000 1.445 1086 F CB 0.331 39.169 39.000 -0.270 0.000 1.081 1086 F HN 0.202 nan 8.300 nan 0.000 0.558 1087 F N 0.102 120.174 119.950 0.203 0.000 2.556 1087 F HA 0.392 4.909 4.527 -0.017 0.000 0.314 1087 F C -2.251 173.522 175.800 -0.044 0.000 1.106 1087 F CA -3.070 54.957 58.000 0.045 0.000 0.911 1087 F CB 1.073 40.163 39.000 0.151 0.000 1.190 1087 F HN -0.359 nan 8.300 nan 0.000 0.448 1088 P HA 0.189 nan 4.420 nan 0.000 0.282 1088 P C -0.653 176.897 177.300 0.417 0.000 1.287 1088 P CA -0.375 62.726 63.100 0.000 0.000 0.792 1088 P CB 1.073 32.240 31.700 -0.887 0.000 1.163 1089 E N 0.156 120.555 120.200 0.331 0.000 2.428 1089 E HA -0.006 4.333 4.350 -0.017 0.000 0.257 1089 E C -1.558 175.215 176.600 0.289 0.000 1.197 1089 E CA -1.124 55.367 56.400 0.153 0.000 0.974 1089 E CB -0.658 29.107 29.700 0.109 0.000 0.976 1089 E HN 0.347 nan 8.360 nan 0.000 0.463 1090 P HA -0.185 nan 4.420 nan 0.000 0.213 1090 P C -0.494 176.909 177.300 0.171 0.000 1.176 1090 P CA 1.570 64.762 63.100 0.154 0.000 0.919 1090 P CB 0.252 31.994 31.700 0.070 0.000 0.791 1091 E N -1.368 118.906 120.200 0.123 0.000 2.195 1091 E HA 0.546 4.885 4.350 -0.017 0.000 0.271 1091 E C -0.579 176.088 176.600 0.112 0.000 0.923 1091 E CA -0.678 55.721 56.400 -0.002 0.000 0.790 1091 E CB 1.332 31.018 29.700 -0.023 0.000 1.155 1091 E HN 0.053 nan 8.360 nan 0.000 0.402 1092 F N -1.450 118.526 119.950 0.044 0.000 3.250 1092 F HA 0.581 5.098 4.527 -0.017 0.000 0.326 1092 F C -1.133 174.693 175.800 0.043 0.000 1.154 1092 F CA -0.990 57.038 58.000 0.047 0.000 0.870 1092 F CB 0.803 39.841 39.000 0.064 0.000 1.476 1092 F HN 0.332 nan 8.300 nan 0.000 0.491 1093 T N -2.274 112.565 114.554 0.475 0.000 2.901 1093 T HA 0.422 4.762 4.350 -0.017 0.000 0.293 1093 T C -0.039 174.909 174.700 0.414 0.000 1.084 1093 T CA -0.532 61.755 62.100 0.312 0.000 1.008 1093 T CB 2.253 71.207 68.868 0.143 0.000 1.170 1093 T HN 0.808 nan 8.240 nan 0.000 0.509 1094 Q N 0.644 120.583 119.800 0.232 0.000 1.990 1094 Q HA -0.075 4.254 4.340 -0.017 0.000 0.200 1094 Q C 2.619 178.525 176.000 -0.158 0.000 0.980 1094 Q CA 1.855 57.718 55.803 0.100 0.000 0.832 1094 Q CB -0.392 28.386 28.738 0.066 0.000 0.897 1094 Q HN 0.943 nan 8.270 nan 0.000 0.427 1095 S N 0.988 116.436 115.700 -0.420 0.000 2.421 1095 S HA -0.269 4.191 4.470 -0.017 0.000 0.239 1095 S C 1.830 176.214 174.600 -0.360 0.000 1.054 1095 S CA 1.554 59.317 58.200 -0.729 0.000 1.035 1095 S CB -0.252 62.593 63.200 -0.592 0.000 0.840 1095 S HN 0.148 nan 8.310 nan 0.000 0.475 1096 K N 0.389 120.686 120.400 -0.172 0.000 2.067 1096 K HA -0.000 4.309 4.320 -0.017 0.000 0.203 1096 K C 1.993 178.467 176.600 -0.210 0.000 1.048 1096 K CA 1.139 57.349 56.287 -0.128 0.000 0.954 1096 K CB -0.713 31.791 32.500 0.007 0.000 0.737 1096 K HN 0.509 nan 8.250 nan 0.000 0.444 1097 Y N 1.844 121.991 120.300 -0.254 0.000 2.256 1097 Y HA -0.132 4.408 4.550 -0.017 0.000 0.288 1097 Y C 1.724 177.355 175.900 -0.449 0.000 1.155 1097 Y CA 1.385 59.287 58.100 -0.331 0.000 1.203 1097 Y CB -0.214 38.020 38.460 -0.378 0.000 0.980 1097 Y HN 0.003 nan 8.280 nan 0.000 0.530 1098 L N -0.409 120.413 121.223 -0.669 0.000 2.552 1098 L HA -0.120 4.209 4.340 -0.017 0.000 0.227 1098 L C 2.164 178.350 176.870 -1.141 0.000 1.146 1098 L CA 0.319 54.634 54.840 -0.875 0.000 0.858 1098 L CB -0.443 41.319 42.059 -0.495 0.000 0.969 1098 L HN 0.277 nan 8.230 nan 0.000 0.451 1099 M N 0.303 119.261 119.600 -1.070 0.000 2.337 1099 M HA -0.216 4.253 4.480 -0.017 0.000 0.261 1099 M C 2.272 178.196 176.300 -0.626 0.000 1.067 1099 M CA 1.703 56.452 55.300 -0.919 0.000 1.074 1099 M CB -0.544 31.791 32.600 -0.442 0.000 1.395 1099 M HN 0.384 nan 8.290 nan 0.000 0.431 1100 I N -2.435 117.657 120.570 -0.796 0.000 2.399 1100 I HA -0.283 3.876 4.170 -0.017 0.000 0.254 1100 I C 1.165 176.932 176.117 -0.584 0.000 1.146 1100 I CA 1.635 62.459 61.300 -0.794 0.000 1.412 1100 I CB -0.950 36.323 38.000 -1.212 0.000 1.076 1100 I HN 0.241 nan 8.210 nan 0.000 0.432 1101 Y N 1.467 121.487 120.300 -0.467 0.000 2.496 1101 Y HA 0.125 4.666 4.550 -0.015 0.000 0.313 1101 Y C 2.297 178.157 175.900 -0.066 0.000 1.184 1101 Y CA -0.436 57.518 58.100 -0.244 0.000 1.275 1101 Y CB -0.089 38.275 38.460 -0.161 0.000 1.103 1101 Y HN 0.222 nan 8.280 nan 0.000 0.513 1102 K N 1.112 121.549 120.400 0.061 0.000 2.067 1102 K HA -0.138 4.171 4.320 -0.017 0.000 0.203 1102 K C 1.414 178.042 176.600 0.046 0.000 1.048 1102 K CA 1.533 57.907 56.287 0.146 0.000 0.954 1102 K CB -0.011 32.572 32.500 0.139 0.000 0.737 1102 K HN 0.349 nan 8.250 nan 0.000 0.444 1103 D N 0.526 120.915 120.400 -0.019 0.000 2.403 1103 D HA -0.203 4.427 4.640 -0.017 0.000 0.227 1103 D C -0.109 176.178 176.300 -0.023 0.000 0.995 1103 D CA 0.466 54.445 54.000 -0.036 0.000 0.928 1103 D CB -1.034 39.712 40.800 -0.091 0.000 0.887 1103 D HN 0.248 nan 8.370 nan 0.000 0.529 1104 N N 0.206 118.899 118.700 -0.011 0.000 2.689 1104 N HA -0.267 4.463 4.740 -0.017 0.000 0.263 1104 N C -1.090 174.418 175.510 -0.003 0.000 0.987 1104 N CA 0.642 53.682 53.050 -0.017 0.000 0.782 1104 N CB -0.843 37.614 38.487 -0.050 0.000 0.903 1104 N HN 0.363 nan 8.380 nan 0.000 0.547 1105 E N 0.335 120.520 120.200 -0.024 0.000 2.265 1105 E HA 0.246 4.585 4.350 -0.017 0.000 0.272 1105 E C -0.526 176.092 176.600 0.030 0.000 1.067 1105 E CA 0.143 56.525 56.400 -0.030 0.000 0.900 1105 E CB 0.517 30.116 29.700 -0.170 0.000 1.017 1105 E HN 0.278 nan 8.360 nan 0.000 0.431 1106 T N 4.740 119.331 114.554 0.062 0.000 2.885 1106 T HA 0.686 5.026 4.350 -0.017 0.000 0.285 1106 T C -1.183 173.574 174.700 0.096 0.000 1.019 1106 T CA -0.754 61.393 62.100 0.078 0.000 1.010 1106 T CB 0.564 69.480 68.868 0.080 0.000 1.022 1106 T HN 0.373 nan 8.240 nan 0.000 0.466 1107 L N 0.039 121.317 121.223 0.092 0.000 2.556 1107 L HA 0.667 4.997 4.340 -0.017 0.000 0.257 1107 L C -0.826 176.084 176.870 0.067 0.000 0.955 1107 L CA -1.209 53.684 54.840 0.087 0.000 0.850 1107 L CB 0.634 42.759 42.059 0.109 0.000 1.398 1107 L HN 0.472 nan 8.230 nan 0.000 0.412 1108 D N 1.254 121.685 120.400 0.051 0.000 2.488 1108 D HA 0.097 4.727 4.640 -0.017 0.000 0.238 1108 D C 0.945 177.265 176.300 0.033 0.000 1.138 1108 D CA 0.633 54.655 54.000 0.036 0.000 0.873 1108 D CB 0.948 41.764 40.800 0.027 0.000 1.183 1108 D HN 0.775 nan 8.370 nan 0.000 0.458 1109 N N 3.341 122.055 118.700 0.024 0.000 2.402 1109 N HA -0.137 4.592 4.740 -0.017 0.000 0.174 1109 N C 1.283 176.793 175.510 0.000 0.000 1.027 1109 N CA 0.142 53.201 53.050 0.014 0.000 0.891 1109 N CB -0.140 38.351 38.487 0.007 0.000 1.016 1109 N HN 0.242 nan 8.380 nan 0.000 0.439 1110 K N 1.712 122.113 120.400 0.001 0.000 2.281 1110 K HA -0.053 4.257 4.320 -0.017 0.000 0.203 1110 K C 0.662 177.257 176.600 -0.008 0.000 1.046 1110 K CA 1.452 57.736 56.287 -0.005 0.000 0.938 1110 K CB -0.391 32.108 32.500 -0.001 0.000 0.737 1110 K HN 0.498 nan 8.250 nan 0.000 0.458 1111 T N -3.142 111.409 114.554 -0.004 0.000 3.571 1111 T HA 0.400 4.739 4.350 -0.017 0.000 0.292 1111 T C -0.446 174.248 174.700 -0.010 0.000 0.994 1111 T CA -0.811 61.284 62.100 -0.008 0.000 0.996 1111 T CB 0.203 69.069 68.868 -0.003 0.000 1.185 1111 T HN -0.119 nan 8.240 nan 0.000 0.482 1112 S N 1.409 117.102 115.700 -0.012 0.000 2.536 1112 S HA 0.642 5.101 4.470 -0.017 0.000 0.298 1112 S C -0.762 173.813 174.600 -0.043 0.000 1.083 1112 S CA -0.861 57.330 58.200 -0.014 0.000 0.995 1112 S CB 2.040 65.252 63.200 0.020 0.000 1.058 1112 S HN 0.522 nan 8.310 nan 0.000 0.488 1113 Q N 1.339 121.102 119.800 -0.061 0.000 2.377 1113 Q HA 0.631 4.961 4.340 -0.017 0.000 0.271 1113 Q C -1.106 174.806 176.000 -0.146 0.000 1.077 1113 Q CA -0.652 55.094 55.803 -0.095 0.000 0.820 1113 Q CB 2.257 30.951 28.738 -0.075 0.000 1.347 1113 Q HN 0.562 nan 8.270 nan 0.000 0.444 1114 I N 0.742 121.198 120.570 -0.191 0.000 2.603 1114 I HA 0.442 4.601 4.170 -0.017 0.000 0.300 1114 I C -0.362 175.657 176.117 -0.162 0.000 1.017 1114 I CA -0.679 60.460 61.300 -0.268 0.000 1.098 1114 I CB 1.953 39.739 38.000 -0.357 0.000 1.279 1114 I HN 0.486 nan 8.210 nan 0.000 0.437 1115 E N 3.814 123.946 120.200 -0.114 0.000 2.340 1115 E HA 0.624 4.964 4.350 -0.017 0.000 0.273 1115 E C -1.630 175.013 176.600 0.071 0.000 0.891 1115 E CA -0.772 55.652 56.400 0.039 0.000 0.757 1115 E CB 3.456 33.304 29.700 0.248 0.000 1.231 1115 E HN 0.198 nan 8.360 nan 0.000 0.439 1116 V N 2.663 122.631 119.914 0.091 0.000 2.531 1116 V HA 0.351 4.461 4.120 -0.017 0.000 0.301 1116 V C -1.555 174.562 176.094 0.038 0.000 1.034 1116 V CA -0.825 61.505 62.300 0.050 0.000 0.865 1116 V CB 1.069 32.947 31.823 0.093 0.000 0.995 1116 V HN 0.566 nan 8.190 nan 0.000 0.424 1117 Y N 4.996 124.988 120.300 -0.514 0.000 2.376 1117 Y HA 0.682 5.221 4.550 -0.018 0.000 0.326 1117 Y C -0.108 175.595 175.900 -0.329 0.000 0.970 1117 Y CA -0.942 56.887 58.100 -0.452 0.000 1.248 1117 Y CB 1.405 39.461 38.460 -0.672 0.000 1.117 1117 Y HN 0.430 nan 8.280 nan 0.000 0.476 1118 L N 2.639 123.864 121.223 0.004 0.000 2.313 1118 L HA 0.835 5.164 4.340 -0.017 0.000 0.268 1118 L C 0.009 176.961 176.870 0.137 0.000 1.010 1118 L CA -1.037 53.871 54.840 0.115 0.000 0.814 1118 L CB 2.276 44.451 42.059 0.192 0.000 1.304 1118 L HN 0.581 nan 8.230 nan 0.000 0.441 1119 T N -2.921 111.744 114.554 0.184 0.000 2.879 1119 T HA 0.371 4.710 4.350 -0.017 0.000 0.290 1119 T C -0.392 174.364 174.700 0.094 0.000 0.993 1119 T CA -0.623 61.544 62.100 0.112 0.000 0.975 1119 T CB 1.353 70.269 68.868 0.080 0.000 0.981 1119 T HN 0.412 nan 8.240 nan 0.000 0.439 1120 T N 4.294 118.857 114.554 0.015 0.000 2.794 1120 T HA 0.505 4.844 4.350 -0.017 0.000 0.304 1120 T C -0.045 174.619 174.700 -0.060 0.000 0.973 1120 T CA -0.441 61.611 62.100 -0.079 0.000 0.972 1120 T CB 0.326 69.121 68.868 -0.123 0.000 0.952 1120 T HN 0.514 nan 8.240 nan 0.000 0.509 1121 K N 0.000 120.365 120.400 -0.059 0.000 2.780 1121 K HA 0.000 4.309 4.320 -0.017 0.000 0.191 1121 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1121 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 1121 K HN 0.000 nan 8.250 nan 0.000 0.543