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 1f2x_1_L DATA FIRST_RESID 1002 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cAASGYTVST YcMGWFRQAP GKEREGVATI DATA SEQUENCE LGGSTYYGDS VKGRFTISQD NAKNTVYLQM NSLKPEDTAI YYcAGSTVAS DATA SEQUENCE TGWcSRLRPY DYHYRGQGTQ VTVSSR 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 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 175.900 176.094 -0.324 0.000 1.182 1002 V CA 0.000 62.004 62.300 -0.494 0.000 1.235 1002 V CB 0.000 31.417 31.823 -0.677 0.000 1.184 1003 Q N 0.129 119.782 119.800 -0.245 0.000 2.274 1003 Q HA 0.794 5.160 4.340 0.043 0.000 0.268 1003 Q C -2.101 173.802 176.000 -0.161 0.000 1.015 1003 Q CA -0.370 55.337 55.803 -0.159 0.000 0.775 1003 Q CB 1.792 30.474 28.738 -0.093 0.000 1.256 1003 Q HN 0.786 nan 8.270 nan 0.000 0.442 1004 L N 4.096 125.228 121.223 -0.151 0.000 2.325 1004 L HA 0.651 5.017 4.340 0.043 0.000 0.281 1004 L C -1.197 175.615 176.870 -0.096 0.000 1.004 1004 L CA -0.732 54.019 54.840 -0.148 0.000 0.823 1004 L CB 1.928 43.878 42.059 -0.181 0.000 1.236 1004 L HN 0.535 nan 8.230 nan 0.000 0.415 1005 V N 0.684 120.550 119.914 -0.081 0.000 2.443 1005 V HA 0.727 4.873 4.120 0.043 0.000 0.293 1005 V C -0.314 175.763 176.094 -0.029 0.000 1.021 1005 V CA -0.779 61.494 62.300 -0.045 0.000 0.848 1005 V CB 1.497 33.304 31.823 -0.027 0.000 0.998 1005 V HN 0.700 nan 8.190 nan 0.000 0.424 1006 E N 3.404 123.600 120.200 -0.007 0.000 2.283 1006 E HA 0.812 5.188 4.350 0.043 0.000 0.271 1006 E C 0.147 176.786 176.600 0.064 0.000 1.031 1006 E CA -0.148 56.293 56.400 0.069 0.000 0.868 1006 E CB 1.736 31.515 29.700 0.131 0.000 1.094 1006 E HN 1.149 nan 8.360 nan 0.000 0.401 1007 S N -0.447 115.307 115.700 0.090 0.000 2.615 1007 S HA 0.724 5.220 4.470 0.043 0.000 0.269 1007 S C 0.503 175.127 174.600 0.038 0.000 1.161 1007 S CA -0.435 57.794 58.200 0.047 0.000 0.817 1007 S CB 1.461 64.681 63.200 0.034 0.000 1.131 1007 S HN 1.005 nan 8.310 nan 0.000 0.467 1008 G N -0.510 108.291 108.800 0.001 0.000 2.201 1008 G HA2 0.078 4.064 3.960 0.043 0.000 0.212 1008 G HA3 0.078 4.064 3.960 0.043 0.000 0.212 1008 G C 0.701 175.553 174.900 -0.079 0.000 0.994 1008 G CA 0.147 45.227 45.100 -0.032 0.000 0.644 1008 G HN 1.563 nan 8.290 nan 0.000 0.508 1009 G N -0.309 108.449 108.800 -0.071 0.000 2.684 1009 G HA2 0.727 4.713 3.960 0.043 0.000 0.255 1009 G HA3 0.727 4.713 3.960 0.043 0.000 0.255 1009 G C 0.606 175.462 174.900 -0.072 0.000 1.219 1009 G CA 0.866 45.909 45.100 -0.094 0.000 0.901 1009 G HN 1.678 nan 8.290 nan 0.000 0.548 1010 G N -1.895 106.863 108.800 -0.070 0.000 2.325 1010 G HA2 0.476 4.462 3.960 0.043 0.000 0.295 1010 G HA3 0.476 4.462 3.960 0.043 0.000 0.295 1010 G C -1.173 173.701 174.900 -0.043 0.000 1.274 1010 G CA 0.383 45.453 45.100 -0.050 0.000 0.857 1010 G HN 1.273 nan 8.290 nan 0.000 0.499 1011 S N -0.468 115.212 115.700 -0.033 0.000 2.596 1011 S HA 0.727 5.223 4.470 0.043 0.000 0.318 1011 S C -0.241 174.343 174.600 -0.026 0.000 1.097 1011 S CA 0.098 58.284 58.200 -0.023 0.000 1.080 1011 S CB 0.552 63.745 63.200 -0.013 0.000 0.991 1011 S HN 1.960 nan 8.310 nan 0.000 0.471 1012 V N 2.692 122.590 119.914 -0.026 0.000 3.141 1012 V HA 0.683 4.829 4.120 0.043 0.000 0.312 1012 V C -0.751 175.334 176.094 -0.015 0.000 1.157 1012 V CA -1.131 61.154 62.300 -0.026 0.000 1.041 1012 V CB 1.446 33.245 31.823 -0.040 0.000 1.071 1012 V HN 0.800 nan 8.190 nan 0.000 0.441 1013 Q N 1.237 121.028 119.800 -0.014 0.000 2.260 1013 Q HA 0.680 5.046 4.340 0.043 0.000 0.238 1013 Q C 0.299 176.297 176.000 -0.003 0.000 0.948 1013 Q CA -0.250 55.549 55.803 -0.006 0.000 0.895 1013 Q CB 1.581 30.315 28.738 -0.007 0.000 1.218 1013 Q HN 1.196 nan 8.270 nan 0.000 0.470 1014 A N 0.556 123.378 122.820 0.003 0.000 2.565 1014 A HA 0.360 4.706 4.320 0.043 0.000 0.237 1014 A C 1.171 178.758 177.584 0.004 0.000 1.053 1014 A CA 0.908 52.950 52.037 0.009 0.000 0.755 1014 A CB -0.677 18.330 19.000 0.011 0.000 0.980 1014 A HN 0.999 nan 8.150 nan 0.000 0.506 1015 G N 1.250 110.054 108.800 0.007 0.000 2.234 1015 G HA2 -0.016 3.970 3.960 0.043 0.000 0.235 1015 G HA3 -0.016 3.970 3.960 0.043 0.000 0.235 1015 G C 1.018 175.914 174.900 -0.006 0.000 0.997 1015 G CA 0.540 45.642 45.100 0.002 0.000 0.623 1015 G HN 1.932 nan 8.290 nan 0.000 0.514 1016 G N -0.330 108.462 108.800 -0.013 0.000 2.553 1016 G HA2 0.626 4.612 3.960 0.043 0.000 0.278 1016 G HA3 0.626 4.612 3.960 0.043 0.000 0.278 1016 G C 0.041 174.916 174.900 -0.041 0.000 1.349 1016 G CA 0.799 45.883 45.100 -0.028 0.000 1.037 1016 G HN 1.110 nan 8.290 nan 0.000 0.508 1017 S N -1.694 113.968 115.700 -0.063 0.000 2.627 1017 S HA 0.750 5.246 4.470 0.043 0.000 0.283 1017 S C -0.816 173.707 174.600 -0.128 0.000 1.127 1017 S CA -0.476 57.666 58.200 -0.096 0.000 0.863 1017 S CB 1.803 64.950 63.200 -0.089 0.000 1.121 1017 S HN 0.493 nan 8.310 nan 0.000 0.479 1018 L N 0.928 122.037 121.223 -0.190 0.000 2.409 1018 L HA 0.663 5.029 4.340 0.043 0.000 0.255 1018 L C -0.683 176.042 176.870 -0.242 0.000 1.027 1018 L CA -0.769 53.946 54.840 -0.209 0.000 0.834 1018 L CB 2.271 44.169 42.059 -0.268 0.000 1.426 1018 L HN 0.522 nan 8.230 nan 0.000 0.411 1019 R N 1.698 122.079 120.500 -0.199 0.000 2.473 1019 R HA 0.590 4.956 4.340 0.043 0.000 0.303 1019 R C -1.733 174.480 176.300 -0.146 0.000 1.002 1019 R CA -0.518 55.478 56.100 -0.173 0.000 0.884 1019 R CB 1.117 31.360 30.300 -0.096 0.000 1.173 1019 R HN 0.543 nan 8.270 nan 0.000 0.464 1020 L N 2.440 123.507 121.223 -0.261 0.000 2.357 1020 L HA 0.487 4.853 4.340 0.043 0.000 0.273 1020 L C 0.049 176.950 176.870 0.052 0.000 1.080 1020 L CA -0.628 54.083 54.840 -0.216 0.000 0.803 1020 L CB 1.829 43.534 42.059 -0.589 0.000 1.174 1020 L HN 0.569 nan 8.230 nan 0.000 0.443 1021 S N 0.611 116.427 115.700 0.194 0.000 2.536 1021 S HA 0.494 4.990 4.470 0.043 0.000 0.298 1021 S C -1.055 173.689 174.600 0.241 0.000 1.083 1021 S CA -0.569 57.733 58.200 0.170 0.000 0.995 1021 S CB 2.042 65.292 63.200 0.083 0.000 1.058 1021 S HN 0.724 nan 8.310 nan 0.000 0.488 1022 c N 3.157 121.799 118.600 0.070 0.000 2.442 1022 c HA 0.809 5.405 4.570 0.043 0.000 0.335 1022 c C -0.100 173.920 174.090 -0.116 0.000 1.134 1022 c CA -0.458 55.834 56.329 -0.062 0.000 1.344 1022 c CB -1.025 41.301 42.510 -0.306 0.000 1.956 1022 c HN 0.946 nan 8.230 nan 0.000 0.438 1023 A N 4.839 127.609 122.820 -0.083 0.000 2.260 1023 A HA 0.796 5.142 4.320 0.043 0.000 0.308 1023 A C 0.247 177.796 177.584 -0.057 0.000 1.254 1023 A CA 0.050 52.047 52.037 -0.067 0.000 0.874 1023 A CB 0.616 19.593 19.000 -0.038 0.000 1.153 1023 A HN 1.787 nan 8.150 nan 0.000 0.527 1024 A N 2.630 125.432 122.820 -0.029 0.000 2.290 1024 A HA 0.669 5.015 4.320 0.043 0.000 0.310 1024 A C 0.436 178.025 177.584 0.010 0.000 1.202 1024 A CA 0.071 52.103 52.037 -0.010 0.000 0.837 1024 A CB 0.327 19.389 19.000 0.102 0.000 1.139 1024 A HN 1.792 nan 8.150 nan 0.000 0.509 1025 S N 1.732 117.421 115.700 -0.019 0.000 2.478 1025 S HA 0.604 5.100 4.470 0.043 0.000 0.312 1025 S C 0.547 175.141 174.600 -0.010 0.000 1.094 1025 S CA 0.166 58.359 58.200 -0.011 0.000 1.081 1025 S CB 0.978 64.162 63.200 -0.027 0.000 1.007 1025 S HN 2.574 nan 8.310 nan 0.000 0.475 1026 G N 1.428 110.238 108.800 0.016 0.000 2.198 1026 G HA2 -0.227 3.759 3.960 0.043 0.000 0.257 1026 G HA3 -0.227 3.759 3.960 0.043 0.000 0.257 1026 G C -0.450 174.503 174.900 0.087 0.000 1.042 1026 G CA 0.491 45.603 45.100 0.019 0.000 0.791 1026 G HN 1.610 nan 8.290 nan 0.000 0.502 1027 Y N -0.431 119.832 120.300 -0.061 0.000 2.314 1027 Y HA 0.501 5.076 4.550 0.042 0.000 0.317 1027 Y C -0.163 175.733 175.900 -0.007 0.000 1.234 1027 Y CA -0.162 57.918 58.100 -0.033 0.000 1.111 1027 Y CB 1.230 39.640 38.460 -0.083 0.000 1.283 1027 Y HN 0.487 nan 8.280 nan 0.000 0.418 1028 T N 5.129 119.529 114.554 -0.257 0.000 2.749 1028 T HA 0.302 4.678 4.350 0.043 0.000 0.295 1028 T C 1.125 175.679 174.700 -0.243 0.000 0.936 1028 T CA 0.158 62.150 62.100 -0.180 0.000 1.060 1028 T CB 0.529 69.294 68.868 -0.173 0.000 0.904 1028 T HN 0.923 nan 8.240 nan 0.000 0.500 1029 V N 3.301 123.210 119.914 -0.008 0.000 2.809 1029 V HA 0.015 4.161 4.120 0.043 0.000 0.256 1029 V C 2.385 178.500 176.094 0.036 0.000 1.080 1029 V CA 1.804 64.165 62.300 0.102 0.000 1.102 1029 V CB -1.155 30.754 31.823 0.144 0.000 0.705 1029 V HN 0.918 nan 8.190 nan 0.000 0.475 1030 S N 1.546 117.229 115.700 -0.028 0.000 2.461 1030 S HA -0.170 4.326 4.470 0.043 0.000 0.228 1030 S C 2.037 176.584 174.600 -0.089 0.000 1.005 1030 S CA 1.458 59.639 58.200 -0.031 0.000 0.942 1030 S CB -0.846 62.333 63.200 -0.034 0.000 0.776 1030 S HN 0.888 nan 8.310 nan 0.000 0.514 1031 T N -1.449 112.979 114.554 -0.210 0.000 2.851 1031 T HA 0.184 4.560 4.350 0.043 0.000 0.262 1031 T C 0.569 175.042 174.700 -0.377 0.000 1.043 1031 T CA 0.142 62.014 62.100 -0.381 0.000 1.140 1031 T CB -0.536 67.942 68.868 -0.650 0.000 0.872 1031 T HN 0.523 nan 8.240 nan 0.000 0.446 1032 Y N -0.422 119.838 120.300 -0.067 0.000 2.650 1032 Y HA 0.544 5.119 4.550 0.042 0.000 0.331 1032 Y C 0.645 176.585 175.900 0.067 0.000 1.082 1032 Y CA -1.894 56.197 58.100 -0.014 0.000 1.171 1032 Y CB 1.079 39.525 38.460 -0.024 0.000 1.326 1032 Y HN 0.108 nan 8.280 nan 0.000 0.513 1033 c N 3.567 122.322 118.600 0.258 0.000 2.633 1033 c HA 0.357 4.953 4.570 0.043 0.000 0.415 1033 c C -0.254 173.968 174.090 0.220 0.000 1.393 1033 c CA -0.251 56.202 56.329 0.207 0.000 1.700 1033 c CB -2.048 40.573 42.510 0.185 0.000 2.541 1033 c HN 0.604 nan 8.230 nan 0.000 0.603 1034 M N 5.143 124.924 119.600 0.301 0.000 2.716 1034 M HA 0.710 5.216 4.480 0.043 0.000 0.307 1034 M C 0.393 176.926 176.300 0.388 0.000 1.223 1034 M CA -0.261 55.253 55.300 0.356 0.000 0.871 1034 M CB 2.387 35.142 32.600 0.258 0.000 1.739 1034 M HN 0.865 nan 8.290 nan 0.000 0.475 1035 G N 0.187 109.170 108.800 0.305 0.000 2.548 1035 G HA2 0.632 4.618 3.960 0.043 0.000 0.301 1035 G HA3 0.632 4.618 3.960 0.043 0.000 0.301 1035 G C -2.847 172.087 174.900 0.057 0.000 1.349 1035 G CA -0.667 44.571 45.100 0.229 0.000 0.792 1035 G HN 0.685 nan 8.290 nan 0.000 0.481 1036 W N 0.049 121.456 121.300 0.178 0.000 2.785 1036 W HA 0.700 5.384 4.660 0.040 0.000 0.333 1036 W C -0.508 176.161 176.519 0.250 0.000 1.062 1036 W CA -0.741 56.720 57.345 0.194 0.000 1.233 1036 W CB 2.044 31.637 29.460 0.221 0.000 1.413 1036 W HN 0.600 nan 8.180 nan 0.000 0.489 1037 F N 1.240 121.404 119.950 0.357 0.000 2.603 1037 F HA 0.851 5.402 4.527 0.041 0.000 0.317 1037 F C -0.459 175.479 175.800 0.230 0.000 1.066 1037 F CA -1.825 56.324 58.000 0.247 0.000 0.941 1037 F CB 1.445 40.561 39.000 0.193 0.000 1.291 1037 F HN 0.401 nan 8.300 nan 0.000 0.472 1038 R N 1.436 122.029 120.500 0.155 0.000 2.888 1038 R HA 0.750 5.116 4.340 0.043 0.000 0.266 1038 R C -1.787 174.572 176.300 0.098 0.000 1.020 1038 R CA -1.034 54.951 56.100 -0.190 0.000 0.963 1038 R CB 1.935 31.785 30.300 -0.750 0.000 1.197 1038 R HN 0.773 nan 8.270 nan 0.000 0.481 1039 Q N 1.511 121.348 119.800 0.062 0.000 2.294 1039 Q HA 0.508 4.874 4.340 0.043 0.000 0.264 1039 Q C -1.758 174.274 176.000 0.053 0.000 0.992 1039 Q CA -0.291 55.589 55.803 0.129 0.000 0.747 1039 Q CB 2.152 31.055 28.738 0.275 0.000 1.262 1039 Q HN 0.859 nan 8.270 nan 0.000 0.452 1040 A N 5.328 128.165 122.820 0.027 0.000 2.316 1040 A HA 0.595 4.941 4.320 0.043 0.000 0.284 1040 A C -1.753 175.850 177.584 0.032 0.000 1.115 1040 A CA -1.296 50.756 52.037 0.026 0.000 0.812 1040 A CB 0.162 19.174 19.000 0.021 0.000 1.064 1040 A HN 0.793 nan 8.150 nan 0.000 0.489 1041 P HA -0.190 nan 4.420 nan 0.000 0.214 1041 P C 1.202 178.515 177.300 0.022 0.000 1.172 1041 P CA 2.331 65.449 63.100 0.030 0.000 0.925 1041 P CB 0.129 31.845 31.700 0.027 0.000 0.793 1042 G N -1.332 107.477 108.800 0.015 0.000 3.518 1042 G HA2 0.124 4.110 3.960 0.043 0.000 0.273 1042 G HA3 0.124 4.110 3.960 0.043 0.000 0.273 1042 G C 0.111 175.013 174.900 0.003 0.000 1.199 1042 G CA -0.196 44.909 45.100 0.008 0.000 0.899 1042 G HN 0.276 nan 8.290 nan 0.000 0.533 1043 K N -0.967 119.435 120.400 0.003 0.000 2.372 1043 K HA 0.761 5.107 4.320 0.043 0.000 0.251 1043 K C -0.560 176.029 176.600 -0.017 0.000 1.055 1043 K CA -0.859 55.424 56.287 -0.006 0.000 0.879 1043 K CB 0.932 33.431 32.500 -0.001 0.000 1.384 1043 K HN 0.047 nan 8.250 nan 0.000 0.465 1044 E N 1.896 122.075 120.200 -0.036 0.000 2.249 1044 E HA 0.153 4.529 4.350 0.043 0.000 0.280 1044 E C -0.131 176.422 176.600 -0.079 0.000 1.016 1044 E CA -0.982 55.374 56.400 -0.073 0.000 0.830 1044 E CB 0.461 30.102 29.700 -0.099 0.000 1.081 1044 E HN 0.569 nan 8.360 nan 0.000 0.395 1045 R N 1.353 121.783 120.500 -0.118 0.000 2.587 1045 R HA -0.008 4.358 4.340 0.043 0.000 0.268 1045 R C -0.452 175.787 176.300 -0.101 0.000 0.978 1045 R CA 0.679 56.730 56.100 -0.082 0.000 1.097 1045 R CB 0.238 30.417 30.300 -0.201 0.000 0.917 1045 R HN 0.719 nan 8.270 nan 0.000 0.414 1046 E N 1.096 121.372 120.200 0.127 0.000 2.292 1046 E HA 0.392 4.768 4.350 0.043 0.000 0.272 1046 E C -0.837 175.969 176.600 0.343 0.000 0.881 1046 E CA -0.814 55.696 56.400 0.184 0.000 0.754 1046 E CB 1.784 31.545 29.700 0.102 0.000 1.201 1046 E HN 0.822 nan 8.360 nan 0.000 0.425 1047 G N 1.790 110.792 108.800 0.336 0.000 2.380 1047 G HA2 0.301 4.287 3.960 0.043 0.000 0.262 1047 G HA3 0.301 4.287 3.960 0.043 0.000 0.262 1047 G C 0.375 175.405 174.900 0.217 0.000 1.243 1047 G CA -0.327 44.909 45.100 0.227 0.000 0.865 1047 G HN 0.370 nan 8.290 nan 0.000 0.513 1048 V N 2.176 122.259 119.914 0.282 0.000 2.743 1048 V HA 0.567 4.713 4.120 0.043 0.000 0.237 1048 V C 1.296 177.590 176.094 0.332 0.000 1.113 1048 V CA 1.618 64.114 62.300 0.327 0.000 1.141 1048 V CB -0.144 31.959 31.823 0.466 0.000 0.873 1048 V HN 1.023 nan 8.190 nan 0.000 0.486 1049 A N -0.244 122.775 122.820 0.332 0.000 2.604 1049 A HA 0.733 5.079 4.320 0.043 0.000 0.295 1049 A C -0.529 177.185 177.584 0.217 0.000 1.067 1049 A CA 0.216 52.381 52.037 0.214 0.000 0.683 1049 A CB 1.698 20.839 19.000 0.236 0.000 1.281 1049 A HN 0.341 nan 8.150 nan 0.000 0.407 1050 T N -1.034 113.597 114.554 0.129 0.000 2.883 1050 T HA 0.789 5.165 4.350 0.043 0.000 0.301 1050 T C -0.715 174.097 174.700 0.187 0.000 1.158 1050 T CA -0.486 61.750 62.100 0.226 0.000 1.007 1050 T CB 1.435 70.462 68.868 0.265 0.000 1.186 1050 T HN 1.535 nan 8.240 nan 0.000 0.499 1051 I N 1.095 121.800 120.570 0.226 0.000 2.841 1051 I HA 0.706 4.902 4.170 0.043 0.000 0.298 1051 I C -2.120 174.112 176.117 0.192 0.000 1.304 1051 I CA -1.441 59.957 61.300 0.163 0.000 1.019 1051 I CB 2.088 40.178 38.000 0.149 0.000 1.282 1051 I HN 0.831 nan 8.210 nan 0.000 0.432 1052 L N 6.782 128.097 121.223 0.152 0.000 2.620 1052 L HA 0.449 4.815 4.340 0.043 0.000 0.261 1052 L C 0.169 177.093 176.870 0.091 0.000 0.978 1052 L CA -0.448 54.477 54.840 0.142 0.000 0.897 1052 L CB 1.474 43.639 42.059 0.176 0.000 1.207 1052 L HN 0.888 nan 8.230 nan 0.000 0.425 1053 G N 3.102 111.944 108.800 0.070 0.000 2.167 1053 G HA2 0.033 4.019 3.960 0.043 0.000 0.233 1053 G HA3 0.033 4.019 3.960 0.043 0.000 0.233 1053 G C 1.035 175.959 174.900 0.040 0.000 0.493 1053 G CA 1.042 46.170 45.100 0.047 0.000 1.034 1053 G HN 1.505 nan 8.290 nan 0.000 0.410 1054 G N 0.517 109.339 108.800 0.036 0.000 2.784 1054 G HA2 -0.121 3.865 3.960 0.043 0.000 0.204 1054 G HA3 -0.121 3.865 3.960 0.043 0.000 0.204 1054 G C 0.706 175.599 174.900 -0.012 0.000 1.300 1054 G CA 0.427 45.539 45.100 0.019 0.000 0.863 1054 G HN 1.715 nan 8.290 nan 0.000 0.541 1055 S N 1.736 117.420 115.700 -0.026 0.000 2.545 1055 S HA 0.621 5.117 4.470 0.043 0.000 0.275 1055 S C 0.216 174.653 174.600 -0.271 0.000 1.299 1055 S CA 0.576 58.685 58.200 -0.153 0.000 1.048 1055 S CB 1.547 64.693 63.200 -0.091 0.000 0.938 1055 S HN 1.430 nan 8.310 nan 0.000 0.496 1056 T N 0.672 114.933 114.554 -0.487 0.000 2.886 1056 T HA 0.686 5.062 4.350 0.043 0.000 0.292 1056 T C -1.324 172.880 174.700 -0.827 0.000 1.012 1056 T CA -0.667 61.138 62.100 -0.493 0.000 0.982 1056 T CB 0.575 69.286 68.868 -0.261 0.000 1.018 1056 T HN 0.440 nan 8.240 nan 0.000 0.451 1057 Y N 0.711 120.818 120.300 -0.322 0.000 2.485 1057 Y HA 0.689 5.266 4.550 0.045 0.000 0.345 1057 Y C -0.914 174.706 175.900 -0.467 0.000 0.998 1057 Y CA -1.232 56.725 58.100 -0.239 0.000 1.059 1057 Y CB 1.944 40.353 38.460 -0.085 0.000 1.234 1057 Y HN 0.682 nan 8.280 nan 0.000 0.461 1058 Y N -0.009 120.417 120.300 0.210 0.000 2.477 1058 Y HA 0.588 5.149 4.550 0.018 0.000 0.347 1058 Y C 0.608 176.571 175.900 0.106 0.000 0.981 1058 Y CA -1.575 56.614 58.100 0.148 0.000 1.033 1058 Y CB 1.883 40.400 38.460 0.095 0.000 1.245 1058 Y HN 0.778 nan 8.280 nan 0.000 0.455 1059 G N 1.356 110.297 108.800 0.235 0.000 2.554 1059 G HA2 -0.003 3.983 3.960 0.043 0.000 0.238 1059 G HA3 -0.003 3.983 3.960 0.043 0.000 0.238 1059 G C 0.390 175.347 174.900 0.095 0.000 1.259 1059 G CA -0.321 44.859 45.100 0.134 0.000 0.843 1059 G HN 0.766 nan 8.290 nan 0.000 0.582 1060 D N 0.642 121.078 120.400 0.059 0.000 2.149 1060 D HA -0.178 4.488 4.640 0.043 0.000 0.198 1060 D C 2.694 178.985 176.300 -0.014 0.000 0.990 1060 D CA 1.899 55.917 54.000 0.031 0.000 0.839 1060 D CB -0.058 40.757 40.800 0.024 0.000 0.948 1060 D HN 0.476 nan 8.370 nan 0.000 0.460 1061 S N -0.166 115.511 115.700 -0.038 0.000 2.603 1061 S HA 0.012 4.508 4.470 0.043 0.000 0.220 1061 S C 1.728 176.214 174.600 -0.190 0.000 0.967 1061 S CA 0.439 58.588 58.200 -0.084 0.000 0.920 1061 S CB 0.052 63.214 63.200 -0.063 0.000 0.773 1061 S HN 0.217 nan 8.310 nan 0.000 0.529 1062 V N -2.935 116.829 119.914 -0.250 0.000 3.556 1062 V HA 0.418 4.564 4.120 0.043 0.000 0.287 1062 V C 0.510 176.404 176.094 -0.334 0.000 1.422 1062 V CA -0.542 61.434 62.300 -0.540 0.000 1.038 1062 V CB -0.667 30.653 31.823 -0.839 0.000 0.850 1062 V HN 0.279 nan 8.190 nan 0.000 0.437 1063 K N 1.602 121.904 120.400 -0.163 0.000 2.491 1063 K HA 0.325 4.671 4.320 0.043 0.000 0.279 1063 K C 1.382 177.873 176.600 -0.181 0.000 1.026 1063 K CA 1.328 57.523 56.287 -0.154 0.000 1.070 1063 K CB 0.051 32.534 32.500 -0.028 0.000 0.887 1063 K HN 0.801 nan 8.250 nan 0.000 0.481 1064 G N 4.064 112.715 108.800 -0.247 0.000 2.284 1064 G HA2 -0.313 3.673 3.960 0.043 0.000 0.247 1064 G HA3 -0.313 3.673 3.960 0.043 0.000 0.247 1064 G C 0.946 175.778 174.900 -0.114 0.000 1.012 1064 G CA 0.434 45.438 45.100 -0.160 0.000 0.618 1064 G HN 0.718 nan 8.290 nan 0.000 0.521 1065 R N -1.148 119.295 120.500 -0.096 0.000 2.167 1065 R HA 0.358 4.724 4.340 0.043 0.000 0.201 1065 R C 0.260 176.705 176.300 0.242 0.000 1.024 1065 R CA 0.386 56.514 56.100 0.046 0.000 1.053 1065 R CB 0.256 30.581 30.300 0.042 0.000 0.987 1065 R HN 0.277 nan 8.270 nan 0.000 0.493 1066 F N 0.871 120.727 119.950 -0.156 0.000 2.422 1066 F HA 0.412 4.964 4.527 0.043 0.000 0.333 1066 F C 0.251 175.942 175.800 -0.182 0.000 1.095 1066 F CA -1.109 56.823 58.000 -0.113 0.000 1.038 1066 F CB 1.858 40.856 39.000 -0.003 0.000 1.156 1066 F HN -0.300 nan 8.300 nan 0.000 0.483 1067 T N 4.283 118.925 114.554 0.148 0.000 2.879 1067 T HA 0.504 4.880 4.350 0.043 0.000 0.290 1067 T C -0.675 174.201 174.700 0.293 0.000 0.993 1067 T CA -0.429 61.794 62.100 0.204 0.000 0.975 1067 T CB 1.706 70.625 68.868 0.085 0.000 0.981 1067 T HN 0.502 nan 8.240 nan 0.000 0.439 1068 I N 3.353 124.192 120.570 0.449 0.000 2.437 1068 I HA 0.743 4.939 4.170 0.043 0.000 0.298 1068 I C -0.168 176.110 176.117 0.267 0.000 0.984 1068 I CA -0.030 61.461 61.300 0.318 0.000 1.214 1068 I CB 1.030 39.210 38.000 0.300 0.000 1.365 1068 I HN 0.825 nan 8.210 nan 0.000 0.469 1069 S N 5.705 121.574 115.700 0.282 0.000 2.615 1069 S HA 0.599 5.095 4.470 0.043 0.000 0.269 1069 S C -1.540 173.239 174.600 0.298 0.000 1.161 1069 S CA -0.910 57.439 58.200 0.248 0.000 0.817 1069 S CB 1.983 65.307 63.200 0.207 0.000 1.131 1069 S HN 0.707 nan 8.310 nan 0.000 0.467 1070 Q N 0.179 120.126 119.800 0.245 0.000 2.421 1070 Q HA 0.682 5.048 4.340 0.043 0.000 0.280 1070 Q C -2.093 174.040 176.000 0.222 0.000 1.085 1070 Q CA -0.841 55.093 55.803 0.219 0.000 0.807 1070 Q CB 1.899 30.727 28.738 0.149 0.000 1.405 1070 Q HN 0.545 nan 8.270 nan 0.000 0.419 1071 D N 0.647 121.177 120.400 0.217 0.000 2.453 1071 D HA 0.148 4.814 4.640 0.043 0.000 0.238 1071 D C 0.241 176.609 176.300 0.113 0.000 1.088 1071 D CA -0.424 53.697 54.000 0.201 0.000 0.854 1071 D CB 0.808 41.800 40.800 0.320 0.000 1.076 1071 D HN 0.786 nan 8.370 nan 0.000 0.533 1072 N N 2.501 121.252 118.700 0.085 0.000 2.166 1072 N HA -0.213 4.553 4.740 0.043 0.000 0.186 1072 N C 1.508 177.044 175.510 0.044 0.000 1.019 1072 N CA 0.861 53.943 53.050 0.052 0.000 0.856 1072 N CB 0.108 38.617 38.487 0.037 0.000 0.993 1072 N HN 0.271 nan 8.380 nan 0.000 0.426 1073 A N 1.256 124.107 122.820 0.051 0.000 1.970 1073 A HA -0.007 4.339 4.320 0.043 0.000 0.216 1073 A C 2.041 179.653 177.584 0.046 0.000 1.170 1073 A CA 0.814 52.876 52.037 0.041 0.000 0.645 1073 A CB -0.115 18.909 19.000 0.040 0.000 0.816 1073 A HN 0.185 nan 8.150 nan 0.000 0.447 1074 K N -1.243 119.197 120.400 0.066 0.000 2.426 1074 K HA 0.025 4.371 4.320 0.043 0.000 0.193 1074 K C 0.102 176.726 176.600 0.040 0.000 1.028 1074 K CA 0.352 56.677 56.287 0.063 0.000 1.047 1074 K CB 0.069 32.632 32.500 0.105 0.000 0.821 1074 K HN 0.433 nan 8.250 nan 0.000 0.513 1075 N N 1.465 120.189 118.700 0.040 0.000 2.727 1075 N HA -0.137 4.629 4.740 0.043 0.000 0.251 1075 N C -1.679 173.836 175.510 0.008 0.000 1.040 1075 N CA 0.928 53.997 53.050 0.032 0.000 0.712 1075 N CB -0.935 37.571 38.487 0.031 0.000 0.912 1075 N HN 0.029 nan 8.380 nan 0.000 0.545 1076 T N -0.464 114.075 114.554 -0.024 0.000 2.909 1076 T HA 0.600 4.976 4.350 0.043 0.000 0.299 1076 T C -0.519 174.057 174.700 -0.207 0.000 1.073 1076 T CA -0.514 61.490 62.100 -0.160 0.000 0.999 1076 T CB 2.150 70.847 68.868 -0.286 0.000 1.098 1076 T HN -0.031 nan 8.240 nan 0.000 0.477 1077 V N 3.170 122.958 119.914 -0.209 0.000 2.435 1077 V HA 0.547 4.693 4.120 0.043 0.000 0.290 1077 V C -1.292 174.776 176.094 -0.043 0.000 1.030 1077 V CA -0.730 61.555 62.300 -0.024 0.000 0.881 1077 V CB 1.007 32.883 31.823 0.088 0.000 0.983 1077 V HN 0.805 nan 8.190 nan 0.000 0.445 1078 Y N 4.262 124.746 120.300 0.306 0.000 2.429 1078 Y HA 0.704 5.279 4.550 0.041 0.000 0.342 1078 Y C -0.319 175.662 175.900 0.135 0.000 1.004 1078 Y CA -0.952 57.281 58.100 0.220 0.000 1.075 1078 Y CB 1.931 40.445 38.460 0.091 0.000 1.214 1078 Y HN 0.474 nan 8.280 nan 0.000 0.455 1079 L N 3.462 124.686 121.223 0.001 0.000 2.345 1079 L HA 0.467 4.833 4.340 0.043 0.000 0.274 1079 L C -0.887 175.785 176.870 -0.330 0.000 0.999 1079 L CA -0.681 53.949 54.840 -0.349 0.000 0.849 1079 L CB 1.175 42.560 42.059 -1.123 0.000 1.220 1079 L HN 0.656 nan 8.230 nan 0.000 0.422 1080 Q N 4.935 124.624 119.800 -0.185 0.000 2.294 1080 Q HA 0.573 4.939 4.340 0.043 0.000 0.257 1080 Q C -1.364 174.441 176.000 -0.326 0.000 0.955 1080 Q CA 0.329 56.008 55.803 -0.207 0.000 0.936 1080 Q CB 1.087 29.766 28.738 -0.099 0.000 1.188 1080 Q HN 0.671 nan 8.270 nan 0.000 0.420 1081 M N 4.259 123.586 119.600 -0.455 0.000 2.078 1081 M HA 0.470 4.976 4.480 0.043 0.000 0.320 1081 M C -0.850 175.310 176.300 -0.233 0.000 0.969 1081 M CA -0.630 54.287 55.300 -0.638 0.000 0.929 1081 M CB 1.357 33.309 32.600 -1.080 0.000 1.504 1081 M HN 0.487 nan 8.290 nan 0.000 0.419 1082 N N 0.573 119.260 118.700 -0.021 0.000 2.459 1082 N HA 0.425 5.191 4.740 0.043 0.000 0.288 1082 N C -0.277 175.282 175.510 0.081 0.000 1.186 1082 N CA -0.398 52.660 53.050 0.012 0.000 0.917 1082 N CB 1.653 40.143 38.487 0.005 0.000 1.219 1082 N HN 0.662 nan 8.380 nan 0.000 0.525 1083 S N -0.258 115.464 115.700 0.038 0.000 3.447 1083 S HA -0.186 4.310 4.470 0.043 0.000 0.371 1083 S C 0.312 174.957 174.600 0.074 0.000 0.951 1083 S CA 0.143 58.368 58.200 0.041 0.000 1.269 1083 S CB -1.658 61.561 63.200 0.031 0.000 0.919 1083 S HN 0.384 nan 8.310 nan 0.000 0.516 1084 L N 0.681 121.943 121.223 0.065 0.000 2.483 1084 L HA 0.222 4.588 4.340 0.043 0.000 0.276 1084 L C 0.851 177.762 176.870 0.068 0.000 1.213 1084 L CA 0.634 55.529 54.840 0.093 0.000 0.843 1084 L CB 0.371 42.453 42.059 0.039 0.000 1.107 1084 L HN 0.305 nan 8.230 nan 0.000 0.487 1085 K N 2.686 123.135 120.400 0.082 0.000 2.395 1085 K HA 0.348 4.694 4.320 0.043 0.000 0.247 1085 K C -1.902 174.735 176.600 0.061 0.000 0.973 1085 K CA -1.654 54.666 56.287 0.054 0.000 0.828 1085 K CB 1.779 34.305 32.500 0.042 0.000 1.272 1085 K HN 0.121 nan 8.250 nan 0.000 0.439 1086 P HA -0.168 nan 4.420 nan 0.000 0.218 1086 P C 0.167 177.501 177.300 0.056 0.000 1.148 1086 P CA 1.317 64.444 63.100 0.044 0.000 0.822 1086 P CB 0.293 32.011 31.700 0.030 0.000 0.784 1087 E N -0.664 119.568 120.200 0.053 0.000 2.333 1087 E HA -0.139 4.237 4.350 0.043 0.000 0.198 1087 E C 1.322 177.976 176.600 0.089 0.000 1.007 1087 E CA 0.869 57.301 56.400 0.054 0.000 0.845 1087 E CB -0.893 28.828 29.700 0.035 0.000 0.766 1087 E HN 0.325 nan 8.360 nan 0.000 0.507 1088 D N 0.095 120.574 120.400 0.132 0.000 2.355 1088 D HA -0.020 4.646 4.640 0.043 0.000 0.218 1088 D C -0.043 176.419 176.300 0.269 0.000 1.004 1088 D CA 0.444 54.590 54.000 0.243 0.000 0.880 1088 D CB -0.059 40.924 40.800 0.304 0.000 0.911 1088 D HN 0.053 nan 8.370 nan 0.000 0.528 1089 T N 1.348 116.001 114.554 0.165 0.000 2.902 1089 T HA 0.422 4.798 4.350 0.043 0.000 0.301 1089 T C 0.313 175.096 174.700 0.139 0.000 1.012 1089 T CA 0.180 62.367 62.100 0.146 0.000 1.151 1089 T CB 0.958 69.876 68.868 0.083 0.000 0.946 1089 T HN 0.221 nan 8.240 nan 0.000 0.542 1090 A N 3.373 126.289 122.820 0.161 0.000 2.395 1090 A HA 0.476 4.822 4.320 0.043 0.000 0.296 1090 A C -1.633 175.991 177.584 0.066 0.000 0.983 1090 A CA -0.964 51.107 52.037 0.057 0.000 0.581 1090 A CB 0.341 19.290 19.000 -0.085 0.000 1.426 1090 A HN 0.687 nan 8.150 nan 0.000 0.503 1091 I N 0.887 121.424 120.570 -0.055 0.000 2.331 1091 I HA 0.414 4.610 4.170 0.043 0.000 0.292 1091 I C -1.097 174.812 176.117 -0.346 0.000 0.998 1091 I CA -0.326 60.881 61.300 -0.155 0.000 1.267 1091 I CB 0.925 38.776 38.000 -0.248 0.000 1.386 1091 I HN 0.553 nan 8.210 nan 0.000 0.476 1092 Y N 5.712 125.829 120.300 -0.306 0.000 2.320 1092 Y HA 0.424 4.999 4.550 0.041 0.000 0.334 1092 Y C -0.585 175.135 175.900 -0.299 0.000 1.055 1092 Y CA -0.300 57.710 58.100 -0.150 0.000 1.143 1092 Y CB 0.992 39.446 38.460 -0.011 0.000 1.193 1092 Y HN 0.328 nan 8.280 nan 0.000 0.477 1093 Y N 1.698 121.904 120.300 -0.157 0.000 2.376 1093 Y HA 0.446 5.021 4.550 0.042 0.000 0.340 1093 Y C 0.002 175.704 175.900 -0.330 0.000 0.965 1093 Y CA -1.052 56.814 58.100 -0.389 0.000 1.078 1093 Y CB 1.438 39.284 38.460 -1.022 0.000 1.193 1093 Y HN 0.648 nan 8.280 nan 0.000 0.452 1094 c N 3.058 121.452 118.600 -0.344 0.000 2.405 1094 c HA 0.945 5.541 4.570 0.043 0.000 0.365 1094 c C -0.044 173.891 174.090 -0.258 0.000 1.233 1094 c CA -0.106 55.753 56.329 -0.784 0.000 2.230 1094 c CB -0.803 41.064 42.510 -1.071 0.000 2.443 1094 c HN 0.932 nan 8.230 nan 0.000 0.556 1095 A N 3.394 126.113 122.820 -0.168 0.000 2.594 1095 A HA 0.866 5.212 4.320 0.043 0.000 0.295 1095 A C -0.521 177.178 177.584 0.191 0.000 1.071 1095 A CA 0.053 52.139 52.037 0.082 0.000 0.685 1095 A CB 1.261 20.381 19.000 0.200 0.000 1.285 1095 A HN 1.755 nan 8.150 nan 0.000 0.405 1096 G N 0.438 109.368 108.800 0.218 0.000 2.643 1096 G HA2 0.622 4.608 3.960 0.043 0.000 0.305 1096 G HA3 0.622 4.608 3.960 0.043 0.000 0.305 1096 G C -0.091 174.996 174.900 0.311 0.000 1.387 1096 G CA 0.340 45.590 45.100 0.250 0.000 0.982 1096 G HN 1.541 nan 8.290 nan 0.000 0.501 1097 S N -0.296 115.516 115.700 0.187 0.000 2.719 1097 S HA 0.661 5.157 4.470 0.043 0.000 0.285 1097 S C 1.127 175.668 174.600 -0.097 0.000 1.137 1097 S CA 0.339 58.494 58.200 -0.075 0.000 1.012 1097 S CB 1.601 64.538 63.200 -0.438 0.000 1.134 1097 S HN 1.067 nan 8.310 nan 0.000 0.544 1098 T N -2.052 112.245 114.554 -0.429 0.000 3.129 1098 T HA 0.368 4.744 4.350 0.043 0.000 0.267 1098 T C -0.036 174.016 174.700 -1.080 0.000 1.018 1098 T CA -0.341 61.256 62.100 -0.839 0.000 0.903 1098 T CB -0.485 68.042 68.868 -0.568 0.000 1.067 1098 T HN 0.382 nan 8.240 nan 0.000 0.549 1099 V N 1.486 120.963 119.914 -0.728 0.000 2.532 1099 V HA 0.745 4.891 4.120 0.043 0.000 0.295 1099 V C 1.117 177.195 176.094 -0.027 0.000 1.041 1099 V CA -0.472 61.501 62.300 -0.544 0.000 0.926 1099 V CB 1.310 32.469 31.823 -1.107 0.000 0.992 1099 V HN 0.434 nan 8.190 nan 0.000 0.457 1100 A N 2.779 125.641 122.820 0.069 0.000 2.348 1100 A HA 0.261 4.607 4.320 0.043 0.000 0.224 1100 A C 1.187 178.823 177.584 0.087 0.000 1.227 1100 A CA 0.316 52.447 52.037 0.156 0.000 0.885 1100 A CB 0.108 19.191 19.000 0.137 0.000 0.933 1100 A HN 0.698 nan 8.150 nan 0.000 0.506 1101 S N -0.642 115.095 115.700 0.061 0.000 2.523 1101 S HA 0.267 4.763 4.470 0.043 0.000 0.275 1101 S C 1.204 175.909 174.600 0.175 0.000 1.281 1101 S CA 0.251 58.512 58.200 0.102 0.000 1.050 1101 S CB 0.777 64.029 63.200 0.086 0.000 0.937 1101 S HN 0.330 nan 8.310 nan 0.000 0.492 1102 T N 4.648 119.292 114.554 0.149 0.000 2.821 1102 T HA 0.027 4.403 4.350 0.043 0.000 0.267 1102 T C 1.916 176.686 174.700 0.117 0.000 1.046 1102 T CA 1.567 63.775 62.100 0.179 0.000 1.139 1102 T CB -0.777 68.196 68.868 0.175 0.000 0.871 1102 T HN 0.834 nan 8.240 nan 0.000 0.454 1103 G N -0.404 108.457 108.800 0.101 0.000 2.446 1103 G HA2 -0.235 3.751 3.960 0.043 0.000 0.217 1103 G HA3 -0.235 3.751 3.960 0.043 0.000 0.217 1103 G C 1.370 176.295 174.900 0.042 0.000 1.168 1103 G CA 0.723 45.854 45.100 0.052 0.000 0.771 1103 G HN 0.592 nan 8.290 nan 0.000 0.551 1104 W N 0.166 121.422 121.300 -0.074 0.000 2.381 1104 W HA -0.070 4.617 4.660 0.045 0.000 0.301 1104 W C 2.596 179.055 176.519 -0.099 0.000 1.205 1104 W CA 1.226 58.522 57.345 -0.082 0.000 1.285 1104 W CB -0.552 28.863 29.460 -0.074 0.000 1.133 1104 W HN 0.204 nan 8.180 nan 0.000 0.521 1105 c N 0.623 119.291 118.600 0.112 0.000 2.425 1105 c HA -0.193 4.403 4.570 0.043 0.000 0.277 1105 c C 3.228 177.098 174.090 -0.367 0.000 1.280 1105 c CA 2.205 58.523 56.329 -0.018 0.000 1.744 1105 c CB -1.659 40.969 42.510 0.197 0.000 1.989 1105 c HN 0.522 nan 8.230 nan 0.000 0.491 1106 S N 0.425 115.701 115.700 -0.707 0.000 2.440 1106 S HA -0.195 4.301 4.470 0.043 0.000 0.238 1106 S C 1.755 175.980 174.600 -0.625 0.000 1.010 1106 S CA 1.287 58.734 58.200 -1.256 0.000 0.972 1106 S CB -0.721 62.001 63.200 -0.796 0.000 0.774 1106 S HN 0.758 nan 8.310 nan 0.000 0.501 1107 R N 0.249 120.484 120.500 -0.441 0.000 2.316 1107 R HA 0.211 4.577 4.340 0.043 0.000 0.202 1107 R C 0.081 176.199 176.300 -0.303 0.000 1.029 1107 R CA 0.308 56.204 56.100 -0.340 0.000 1.018 1107 R CB -0.461 29.603 30.300 -0.393 0.000 0.888 1107 R HN 0.283 nan 8.270 nan 0.000 0.471 1108 L N 1.445 122.491 121.223 -0.295 0.000 3.713 1108 L HA -0.244 4.122 4.340 0.043 0.000 0.499 1108 L C -0.688 175.973 176.870 -0.350 0.000 1.281 1108 L CA 1.344 56.060 54.840 -0.206 0.000 0.796 1108 L CB -1.077 40.930 42.059 -0.086 0.000 1.535 1108 L HN 0.307 nan 8.230 nan 0.000 0.851 1109 R N 0.468 120.617 120.500 -0.586 0.000 2.782 1109 R HA 0.268 4.634 4.340 0.043 0.000 0.293 1109 R C -1.417 174.055 176.300 -1.380 0.000 1.333 1109 R CA -1.119 54.331 56.100 -1.084 0.000 1.479 1109 R CB 0.627 30.448 30.300 -0.799 0.000 1.306 1109 R HN 0.139 nan 8.270 nan 0.000 0.654 1110 P HA -0.152 nan 4.420 nan 0.000 0.228 1110 P C 0.525 177.147 177.300 -1.130 0.000 1.151 1110 P CA 0.978 63.088 63.100 -1.651 0.000 0.770 1110 P CB -0.023 31.283 31.700 -0.657 0.000 0.786 1111 Y N -0.935 118.803 120.300 -0.937 0.000 2.421 1111 Y HA 0.004 4.580 4.550 0.044 0.000 0.292 1111 Y C 1.352 176.929 175.900 -0.538 0.000 1.136 1111 Y CA 0.513 57.914 58.100 -1.165 0.000 1.255 1111 Y CB -1.828 35.931 38.460 -1.169 0.000 0.991 1111 Y HN -0.070 nan 8.280 nan 0.000 0.552 1112 D N -0.587 119.611 120.400 -0.336 0.000 2.339 1112 D HA -0.002 4.664 4.640 0.043 0.000 0.217 1112 D C 0.029 176.466 176.300 0.228 0.000 1.050 1112 D CA 0.069 54.066 54.000 -0.005 0.000 0.856 1112 D CB -0.241 40.591 40.800 0.052 0.000 0.922 1112 D HN 0.421 nan 8.370 nan 0.000 0.518 1113 Y N 0.340 120.635 120.300 -0.007 0.000 2.379 1113 Y HA -0.046 4.528 4.550 0.040 0.000 0.337 1113 Y C 2.166 178.087 175.900 0.035 0.000 1.238 1113 Y CA -0.971 57.186 58.100 0.094 0.000 1.405 1113 Y CB 0.838 39.365 38.460 0.112 0.000 1.310 1113 Y HN -0.051 nan 8.280 nan 0.000 0.569 1114 H N 1.767 120.800 119.070 -0.062 0.000 2.290 1114 H HA -0.129 4.452 4.556 0.043 0.000 0.298 1114 H C -0.706 174.366 175.328 -0.427 0.000 1.087 1114 H CA 1.426 57.240 56.048 -0.388 0.000 1.291 1114 H CB -0.174 29.111 29.762 -0.795 0.000 1.369 1114 H HN 0.500 nan 8.280 nan 0.000 0.492 1115 Y N -0.249 120.062 120.300 0.018 0.000 2.387 1115 Y HA 0.455 5.030 4.550 0.042 0.000 0.336 1115 Y C 0.585 176.465 175.900 -0.034 0.000 1.067 1115 Y CA -0.904 57.121 58.100 -0.126 0.000 1.114 1115 Y CB 1.517 39.814 38.460 -0.272 0.000 1.208 1115 Y HN -0.032 nan 8.280 nan 0.000 0.458 1116 R N 0.889 121.468 120.500 0.132 0.000 2.673 1116 R HA 0.628 4.994 4.340 0.043 0.000 0.281 1116 R C -0.183 176.162 176.300 0.076 0.000 0.991 1116 R CA -0.644 55.530 56.100 0.124 0.000 0.896 1116 R CB 1.642 32.035 30.300 0.155 0.000 1.201 1116 R HN 0.908 nan 8.270 nan 0.000 0.457 1117 G N 0.161 108.996 108.800 0.058 0.000 2.508 1117 G HA2 0.280 4.266 3.960 0.043 0.000 0.278 1117 G HA3 0.280 4.266 3.960 0.043 0.000 0.278 1117 G C 0.555 175.530 174.900 0.124 0.000 1.389 1117 G CA 0.455 45.574 45.100 0.033 0.000 1.050 1117 G HN 0.695 nan 8.290 nan 0.000 0.522 1118 Q N -1.933 117.916 119.800 0.081 0.000 2.354 1118 Q HA 0.467 4.833 4.340 0.043 0.000 0.203 1118 Q C 1.395 177.441 176.000 0.077 0.000 0.933 1118 Q CA 1.476 57.344 55.803 0.109 0.000 0.901 1118 Q CB -0.411 28.359 28.738 0.053 0.000 1.007 1118 Q HN 2.638 nan 8.270 nan 0.000 0.495 1119 G N -0.902 107.865 108.800 -0.056 0.000 2.712 1119 G HA2 0.174 4.160 3.960 0.043 0.000 0.686 1119 G HA3 0.174 4.160 3.960 0.043 0.000 0.686 1119 G C -0.274 174.508 174.900 -0.197 0.000 1.181 1119 G CA -0.361 44.503 45.100 -0.394 0.000 0.762 1119 G HN 0.921 nan 8.290 nan 0.000 0.641 1120 T N 0.589 115.049 114.554 -0.157 0.000 2.861 1120 T HA 0.601 4.977 4.350 0.043 0.000 0.287 1120 T C -0.089 174.586 174.700 -0.042 0.000 1.003 1120 T CA -0.630 61.437 62.100 -0.055 0.000 0.977 1120 T CB 2.054 70.924 68.868 0.004 0.000 0.996 1120 T HN 0.870 nan 8.240 nan 0.000 0.448 1121 Q N 1.848 121.631 119.800 -0.029 0.000 2.286 1121 Q HA 0.526 4.892 4.340 0.043 0.000 0.257 1121 Q C -1.355 174.653 176.000 0.014 0.000 0.941 1121 Q CA -0.353 55.452 55.803 0.003 0.000 0.912 1121 Q CB 0.741 29.477 28.738 -0.003 0.000 1.192 1121 Q HN 0.558 nan 8.270 nan 0.000 0.410 1122 V N 4.290 124.247 119.914 0.072 0.000 2.444 1122 V HA 0.550 4.696 4.120 0.043 0.000 0.294 1122 V C -0.712 175.418 176.094 0.058 0.000 1.022 1122 V CA -0.647 61.666 62.300 0.021 0.000 0.850 1122 V CB 2.055 33.837 31.823 -0.068 0.000 0.992 1122 V HN 0.904 nan 8.190 nan 0.000 0.426 1123 T N 4.250 118.815 114.554 0.017 0.000 2.840 1123 T HA 0.574 4.950 4.350 0.043 0.000 0.287 1123 T C -0.574 174.134 174.700 0.014 0.000 0.991 1123 T CA -0.446 61.670 62.100 0.026 0.000 0.964 1123 T CB 1.697 70.576 68.868 0.017 0.000 0.954 1123 T HN 0.310 nan 8.240 nan 0.000 0.438 1124 V N 3.224 123.155 119.914 0.028 0.000 2.378 1124 V HA 0.442 4.588 4.120 0.043 0.000 0.288 1124 V C 0.215 176.321 176.094 0.020 0.000 1.016 1124 V CA -0.745 61.567 62.300 0.021 0.000 0.840 1124 V CB 1.567 33.412 31.823 0.036 0.000 0.994 1124 V HN 0.953 nan 8.190 nan 0.000 0.431 1125 S N 2.597 118.303 115.700 0.011 0.000 2.586 1125 S HA 0.318 4.814 4.470 0.043 0.000 0.274 1125 S C 0.424 175.030 174.600 0.010 0.000 1.281 1125 S CA -0.293 57.913 58.200 0.010 0.000 1.035 1125 S CB 1.491 64.694 63.200 0.005 0.000 0.962 1125 S HN 0.734 nan 8.310 nan 0.000 0.512 1126 S N 2.485 118.191 115.700 0.010 0.000 2.515 1126 S HA 0.433 4.929 4.470 0.043 0.000 0.285 1126 S C 1.049 175.653 174.600 0.006 0.000 1.265 1126 S CA 0.313 58.518 58.200 0.009 0.000 1.079 1126 S CB -0.553 62.652 63.200 0.009 0.000 0.877 1126 S HN 0.994 nan 8.310 nan 0.000 0.493 1127 R N 0.000 120.503 120.500 0.005 0.000 2.786 1127 R HA 0.000 4.366 4.340 0.043 0.000 0.208 1127 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1127 R CB 0.000 30.301 30.300 0.002 0.000 0.687 1127 R HN 0.000 nan 8.270 nan 0.000 0.535