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 2hyb_1_D DATA FIRST_RESID 1001 DATA SEQUENCE MKFALQINEG PYQHQASDSA YQFAKAALEK GHEIFRVFFY HDGVNNSTRL DATA SEQUENCE TTPPQDDRHI VNRWAELAEQ YELDMVVCVA AAQRRGIVDE GEASRNGKDA DATA SEQUENCE TNIHPKFRIS GLGQLVEAAI QADRLVVFGD 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.221 176.300 -0.131 0.000 1.140 1001 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1001 M CB 0.000 32.455 32.600 -0.241 0.000 1.302 1002 K N 2.981 123.242 120.400 -0.231 0.000 2.213 1002 K HA 0.662 4.982 4.320 -0.000 0.000 0.270 1002 K C -1.522 174.930 176.600 -0.248 0.000 1.002 1002 K CA -0.307 55.910 56.287 -0.118 0.000 0.868 1002 K CB 1.135 33.602 32.500 -0.056 0.000 1.093 1002 K HN 0.418 nan 8.250 nan 0.000 0.454 1003 F N 0.862 120.882 119.950 0.117 0.000 2.497 1003 F HA 0.587 5.114 4.527 -0.000 0.000 0.331 1003 F C 0.118 176.016 175.800 0.164 0.000 1.060 1003 F CA -0.760 57.314 58.000 0.125 0.000 0.989 1003 F CB 1.856 40.962 39.000 0.177 0.000 1.245 1003 F HN 0.448 nan 8.300 nan 0.000 0.486 1004 A N 2.891 125.940 122.820 0.382 0.000 2.446 1004 A HA 0.708 5.028 4.320 -0.000 0.000 0.282 1004 A C -1.580 176.127 177.584 0.205 0.000 1.102 1004 A CA -0.542 51.652 52.037 0.262 0.000 0.737 1004 A CB 0.511 19.610 19.000 0.164 0.000 1.212 1004 A HN 0.683 nan 8.150 nan 0.000 0.434 1005 L N 2.180 123.512 121.223 0.181 0.000 2.287 1005 L HA 0.528 4.868 4.340 -0.000 0.000 0.287 1005 L C 0.209 177.124 176.870 0.076 0.000 1.022 1005 L CA -0.389 54.541 54.840 0.150 0.000 0.814 1005 L CB 1.638 43.802 42.059 0.176 0.000 1.217 1005 L HN 0.837 nan 8.230 nan 0.000 0.420 1006 Q N 3.708 123.564 119.800 0.093 0.000 2.271 1006 Q HA 0.607 4.947 4.340 -0.000 0.000 0.258 1006 Q C -1.242 174.819 176.000 0.102 0.000 0.936 1006 Q CA -0.551 55.301 55.803 0.081 0.000 0.909 1006 Q CB 1.937 30.712 28.738 0.063 0.000 1.253 1006 Q HN 0.601 nan 8.270 nan 0.000 0.440 1007 I N 3.896 124.465 120.570 -0.002 0.000 2.410 1007 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 1007 I C -0.048 176.179 176.117 0.184 0.000 1.009 1007 I CA -0.641 60.685 61.300 0.043 0.000 1.111 1007 I CB 1.581 39.447 38.000 -0.222 0.000 1.262 1007 I HN 0.637 nan 8.210 nan 0.000 0.443 1008 N N 4.105 122.945 118.700 0.233 0.000 2.236 1008 N HA 0.115 4.855 4.740 -0.000 0.000 0.196 1008 N C -0.022 175.604 175.510 0.192 0.000 1.114 1008 N CA 0.211 53.442 53.050 0.300 0.000 0.859 1008 N CB 0.553 39.247 38.487 0.344 0.000 0.982 1008 N HN 0.539 nan 8.380 nan 0.000 0.493 1009 E N -0.139 120.154 120.200 0.156 0.000 2.299 1009 E HA 0.513 4.863 4.350 -0.000 0.000 0.265 1009 E C 0.332 177.039 176.600 0.178 0.000 0.911 1009 E CA -0.852 55.615 56.400 0.112 0.000 0.789 1009 E CB 1.548 31.259 29.700 0.020 0.000 1.246 1009 E HN 0.024 nan 8.360 nan 0.000 0.427 1010 G N 1.320 110.223 108.800 0.173 0.000 2.616 1010 G HA2 0.354 4.314 3.960 -0.000 0.000 0.268 1010 G HA3 0.354 4.314 3.960 -0.000 0.000 0.268 1010 G C -2.253 172.737 174.900 0.149 0.000 1.213 1010 G CA -0.861 44.325 45.100 0.143 0.000 0.926 1010 G HN 0.253 nan 8.290 nan 0.000 0.523 1011 P HA 0.113 nan 4.420 nan 0.000 0.275 1011 P C -0.537 176.813 177.300 0.083 0.000 1.227 1011 P CA 0.173 63.268 63.100 -0.009 0.000 0.781 1011 P CB 0.753 32.419 31.700 -0.057 0.000 0.906 1012 Y N -0.820 119.511 120.300 0.053 0.000 3.035 1012 Y HA -0.358 4.192 4.550 -0.000 0.000 0.474 1012 Y C 2.309 178.202 175.900 -0.011 0.000 1.222 1012 Y CA 1.933 60.041 58.100 0.013 0.000 2.575 1012 Y CB -2.235 36.215 38.460 -0.016 0.000 0.874 1012 Y HN 0.329 nan 8.280 nan 0.000 0.516 1013 Q N 0.578 120.455 119.800 0.128 0.000 2.079 1013 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 1013 Q C -0.141 175.702 176.000 -0.263 0.000 0.974 1013 Q CA 2.125 57.896 55.803 -0.053 0.000 0.840 1013 Q CB 0.066 28.800 28.738 -0.006 0.000 0.898 1013 Q HN 0.669 nan 8.270 nan 0.000 0.430 1014 H N -1.529 117.584 119.070 0.071 0.000 2.768 1014 H HA 0.246 4.802 4.556 -0.000 0.000 0.371 1014 H C -0.415 174.949 175.328 0.059 0.000 1.151 1014 H CA -0.596 55.491 56.048 0.064 0.000 1.165 1014 H CB 1.425 31.228 29.762 0.068 0.000 1.722 1014 H HN 0.033 nan 8.280 nan 0.000 0.543 1015 Q N 1.917 121.823 119.800 0.176 0.000 2.291 1015 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 1015 Q C 1.859 177.935 176.000 0.126 0.000 0.970 1015 Q CA 0.986 56.858 55.803 0.115 0.000 0.876 1015 Q CB 0.036 28.834 28.738 0.100 0.000 0.935 1015 Q HN 0.862 nan 8.270 nan 0.000 0.455 1016 A N 0.486 123.412 122.820 0.178 0.000 1.906 1016 A HA -0.365 3.955 4.320 -0.000 0.000 0.222 1016 A C 2.164 179.824 177.584 0.127 0.000 1.282 1016 A CA 2.387 54.541 52.037 0.195 0.000 0.675 1016 A CB -1.415 17.709 19.000 0.207 0.000 0.838 1016 A HN 0.482 nan 8.150 nan 0.000 0.469 1017 S N -1.090 114.712 115.700 0.170 0.000 2.368 1017 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 1017 S C 1.791 176.484 174.600 0.156 0.000 1.030 1017 S CA 1.611 59.976 58.200 0.275 0.000 0.999 1017 S CB -0.610 62.814 63.200 0.374 0.000 0.844 1017 S HN 0.599 nan 8.310 nan 0.000 0.459 1018 D N 0.620 121.040 120.400 0.033 0.000 2.123 1018 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 1018 D C 2.200 178.478 176.300 -0.037 0.000 0.992 1018 D CA 1.274 55.255 54.000 -0.032 0.000 0.833 1018 D CB -0.348 40.427 40.800 -0.040 0.000 0.954 1018 D HN 0.393 nan 8.370 nan 0.000 0.455 1019 S N 0.762 116.430 115.700 -0.053 0.000 2.368 1019 S HA -0.128 4.341 4.470 -0.000 0.000 0.225 1019 S C 2.171 176.497 174.600 -0.458 0.000 1.030 1019 S CA 1.079 59.218 58.200 -0.101 0.000 0.999 1019 S CB -0.161 63.087 63.200 0.079 0.000 0.844 1019 S HN 0.347 nan 8.310 nan 0.000 0.459 1020 A N 0.699 123.001 122.820 -0.863 0.000 1.902 1020 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 1020 A C 1.972 179.373 177.584 -0.305 0.000 1.181 1020 A CA 1.711 53.028 52.037 -1.201 0.000 0.623 1020 A CB -0.986 17.620 19.000 -0.657 0.000 0.818 1020 A HN 0.588 nan 8.150 nan 0.000 0.443 1021 Y N 0.408 120.479 120.300 -0.382 0.000 2.114 1021 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 1021 Y C 2.541 178.201 175.900 -0.399 0.000 1.143 1021 Y CA 2.275 59.920 58.100 -0.758 0.000 1.135 1021 Y CB -0.312 37.512 38.460 -1.061 0.000 0.980 1021 Y HN 0.298 nan 8.280 nan 0.000 0.499 1022 Q N -0.384 119.203 119.800 -0.356 0.000 2.096 1022 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 1022 Q C 2.295 178.124 176.000 -0.285 0.000 0.982 1022 Q CA 1.952 57.563 55.803 -0.320 0.000 0.850 1022 Q CB -1.062 27.621 28.738 -0.092 0.000 0.901 1022 Q HN 0.639 nan 8.270 nan 0.000 0.422 1023 F N 1.024 120.786 119.950 -0.314 0.000 2.102 1023 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 1023 F C 2.198 177.821 175.800 -0.295 0.000 1.105 1023 F CA 1.478 59.343 58.000 -0.225 0.000 1.239 1023 F CB -0.264 38.691 39.000 -0.074 0.000 0.991 1023 F HN 0.064 nan 8.300 nan 0.000 0.474 1024 A N -0.009 122.733 122.820 -0.130 0.000 1.933 1024 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 1024 A C 2.266 179.606 177.584 -0.408 0.000 1.175 1024 A CA 1.918 53.839 52.037 -0.193 0.000 0.628 1024 A CB -0.839 18.164 19.000 0.005 0.000 0.814 1024 A HN 0.473 nan 8.150 nan 0.000 0.444 1025 K N -0.437 119.617 120.400 -0.575 0.000 2.057 1025 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 1025 K C 2.184 178.554 176.600 -0.383 0.000 1.049 1025 K CA 1.163 57.135 56.287 -0.524 0.000 0.931 1025 K CB -0.313 31.809 32.500 -0.629 0.000 0.714 1025 K HN 0.375 nan 8.250 nan 0.000 0.440 1026 A N 0.961 123.552 122.820 -0.382 0.000 1.902 1026 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 1026 A C 2.294 179.690 177.584 -0.314 0.000 1.181 1026 A CA 1.854 53.704 52.037 -0.312 0.000 0.623 1026 A CB -0.785 18.021 19.000 -0.323 0.000 0.818 1026 A HN 0.470 nan 8.150 nan 0.000 0.443 1027 A N -0.113 122.432 122.820 -0.459 0.000 1.858 1027 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 1027 A C 2.180 179.694 177.584 -0.116 0.000 1.190 1027 A CA 1.506 53.353 52.037 -0.316 0.000 0.617 1027 A CB -0.748 17.909 19.000 -0.572 0.000 0.827 1027 A HN 0.460 nan 8.150 nan 0.000 0.443 1028 L N -0.747 120.318 121.223 -0.264 0.000 2.013 1028 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 1028 L C 2.586 179.331 176.870 -0.209 0.000 1.073 1028 L CA 1.940 56.559 54.840 -0.369 0.000 0.753 1028 L CB -0.632 40.836 42.059 -0.986 0.000 0.890 1028 L HN 0.473 nan 8.230 nan 0.000 0.432 1029 E N -0.127 119.968 120.200 -0.174 0.000 2.265 1029 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 1029 E C 1.853 178.432 176.600 -0.034 0.000 0.996 1029 E CA 0.836 57.215 56.400 -0.035 0.000 0.832 1029 E CB 0.104 29.777 29.700 -0.044 0.000 0.756 1029 E HN 0.377 nan 8.360 nan 0.000 0.491 1030 K N -1.057 119.306 120.400 -0.062 0.000 2.487 1030 K HA 0.047 4.367 4.320 -0.000 0.000 0.192 1030 K C 0.949 177.447 176.600 -0.170 0.000 1.027 1030 K CA 0.474 56.710 56.287 -0.086 0.000 1.054 1030 K CB 0.709 33.185 32.500 -0.039 0.000 0.824 1030 K HN 0.230 nan 8.250 nan 0.000 0.510 1031 G N 0.984 109.722 108.800 -0.103 0.000 2.176 1031 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 1031 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 1031 G C -0.090 174.755 174.900 -0.093 0.000 0.986 1031 G CA -0.344 44.699 45.100 -0.096 0.000 0.643 1031 G HN 0.306 nan 8.290 nan 0.000 0.522 1032 H N 0.751 119.857 119.070 0.059 0.000 2.603 1032 H HA 0.492 5.048 4.556 -0.000 0.000 0.370 1032 H C 0.288 175.689 175.328 0.122 0.000 1.225 1032 H CA 0.526 56.646 56.048 0.120 0.000 1.410 1032 H CB 1.118 31.038 29.762 0.263 0.000 1.495 1032 H HN 0.500 nan 8.280 nan 0.000 0.602 1033 E N 1.482 121.865 120.200 0.305 0.000 2.179 1033 E HA 0.308 4.657 4.350 -0.000 0.000 0.275 1033 E C -0.777 176.006 176.600 0.305 0.000 0.945 1033 E CA -0.653 55.889 56.400 0.236 0.000 0.792 1033 E CB 0.906 30.721 29.700 0.191 0.000 1.125 1033 E HN 0.430 nan 8.360 nan 0.000 0.397 1034 I N 6.240 126.958 120.570 0.247 0.000 2.337 1034 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 1034 I C 0.596 176.862 176.117 0.248 0.000 1.041 1034 I CA -0.426 61.041 61.300 0.278 0.000 1.199 1034 I CB 0.515 38.627 38.000 0.187 0.000 1.370 1034 I HN 0.751 nan 8.210 nan 0.000 0.470 1035 F N 6.793 126.828 119.950 0.142 0.000 2.095 1035 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 1035 F C 1.190 177.047 175.800 0.095 0.000 1.104 1035 F CA 1.427 59.486 58.000 0.099 0.000 1.232 1035 F CB 0.145 39.190 39.000 0.075 0.000 0.987 1035 F HN 0.402 nan 8.300 nan 0.000 0.475 1036 R N -0.583 120.012 120.500 0.159 0.000 2.664 1036 R HA 0.444 4.784 4.340 -0.000 0.000 0.260 1036 R C -2.352 174.015 176.300 0.111 0.000 1.062 1036 R CA -0.671 55.459 56.100 0.050 0.000 0.902 1036 R CB 1.428 31.755 30.300 0.046 0.000 1.258 1036 R HN -0.210 nan 8.270 nan 0.000 0.465 1037 V N 4.516 124.450 119.914 0.032 0.000 2.357 1037 V HA 0.467 4.587 4.120 -0.000 0.000 0.284 1037 V C -0.849 175.200 176.094 -0.076 0.000 1.018 1037 V CA -0.493 61.754 62.300 -0.089 0.000 0.841 1037 V CB 1.093 32.774 31.823 -0.238 0.000 0.991 1037 V HN 0.576 nan 8.190 nan 0.000 0.437 1038 F N 5.944 125.763 119.950 -0.219 0.000 2.444 1038 F HA 0.722 5.249 4.527 -0.000 0.000 0.342 1038 F C -0.760 174.909 175.800 -0.219 0.000 1.121 1038 F CA -1.075 56.860 58.000 -0.108 0.000 0.997 1038 F CB 1.173 40.143 39.000 -0.049 0.000 1.130 1038 F HN 0.347 nan 8.300 nan 0.000 0.454 1039 F N 6.664 126.376 119.950 -0.397 0.000 2.415 1039 F HA 0.417 4.944 4.527 -0.000 0.000 0.348 1039 F C -0.785 174.987 175.800 -0.047 0.000 1.119 1039 F CA -0.625 57.286 58.000 -0.148 0.000 1.069 1039 F CB 0.986 39.867 39.000 -0.198 0.000 1.124 1039 F HN 0.400 nan 8.300 nan 0.000 0.472 1040 Y N 3.111 123.508 120.300 0.162 0.000 2.605 1040 Y HA 0.483 5.033 4.550 -0.000 0.000 0.343 1040 Y C 0.424 176.353 175.900 0.047 0.000 1.036 1040 Y CA -1.125 57.019 58.100 0.073 0.000 1.065 1040 Y CB 0.784 39.268 38.460 0.039 0.000 1.288 1040 Y HN 0.718 nan 8.280 nan 0.000 0.481 1041 H N 0.150 118.992 119.070 -0.379 0.000 1.452 1041 H HA -0.250 4.306 4.556 -0.000 0.000 0.090 1041 H C 0.348 175.615 175.328 -0.102 0.000 0.731 1041 H CA 1.265 57.130 56.048 -0.306 0.000 1.901 1041 H CB -1.055 28.595 29.762 -0.186 0.000 2.257 1041 H HN 0.723 nan 8.280 nan 0.000 0.961 1042 D N 1.368 121.840 120.400 0.120 0.000 2.350 1042 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 1042 D C 2.043 178.403 176.300 0.099 0.000 0.968 1042 D CA 1.148 55.193 54.000 0.075 0.000 0.894 1042 D CB -0.784 40.061 40.800 0.075 0.000 0.909 1042 D HN 0.574 nan 8.370 nan 0.000 0.520 1043 G N 0.923 109.824 108.800 0.169 0.000 2.469 1043 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 1043 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 1043 G C 1.837 176.839 174.900 0.169 0.000 1.150 1043 G CA 1.458 46.718 45.100 0.266 0.000 0.763 1043 G HN 0.374 nan 8.290 nan 0.000 0.561 1044 V N -0.432 119.516 119.914 0.057 0.000 2.636 1044 V HA -0.240 3.880 4.120 -0.000 0.000 0.258 1044 V C 1.805 177.744 176.094 -0.258 0.000 1.092 1044 V CA 2.207 64.430 62.300 -0.128 0.000 1.110 1044 V CB -1.029 30.738 31.823 -0.092 0.000 0.685 1044 V HN 0.481 nan 8.190 nan 0.000 0.481 1045 N N 1.188 119.800 118.700 -0.147 0.000 2.575 1045 N HA -0.014 4.726 4.740 -0.000 0.000 0.192 1045 N C 0.942 176.310 175.510 -0.238 0.000 1.200 1045 N CA 0.510 53.466 53.050 -0.156 0.000 0.897 1045 N CB -0.301 38.157 38.487 -0.048 0.000 0.990 1045 N HN 0.602 nan 8.380 nan 0.000 0.449 1046 N N 0.010 118.457 118.700 -0.421 0.000 2.314 1046 N HA 0.010 4.750 4.740 -0.000 0.000 0.200 1046 N C 0.610 175.488 175.510 -1.053 0.000 1.135 1046 N CA 0.275 53.012 53.050 -0.522 0.000 0.835 1046 N CB 0.567 38.781 38.487 -0.454 0.000 0.989 1046 N HN 0.249 nan 8.380 nan 0.000 0.478 1047 S N -1.712 113.343 115.700 -1.074 0.000 2.603 1047 S HA 0.059 4.529 4.470 -0.000 0.000 0.232 1047 S C 0.700 174.912 174.600 -0.648 0.000 1.016 1047 S CA -0.517 56.786 58.200 -1.496 0.000 0.976 1047 S CB 0.451 62.861 63.200 -1.316 0.000 0.921 1047 S HN 0.017 nan 8.310 nan 0.000 0.516 1048 T N 2.532 116.869 114.554 -0.362 0.000 2.910 1048 T HA 0.343 4.693 4.350 -0.000 0.000 0.293 1048 T C 0.983 175.676 174.700 -0.011 0.000 1.015 1048 T CA -0.592 61.423 62.100 -0.142 0.000 1.094 1048 T CB 0.767 69.577 68.868 -0.095 0.000 0.968 1048 T HN 0.595 nan 8.240 nan 0.000 0.521 1049 R N 3.598 124.130 120.500 0.054 0.000 2.393 1049 R HA 0.318 4.658 4.340 -0.000 0.000 0.244 1049 R C 0.990 177.345 176.300 0.091 0.000 0.920 1049 R CA 0.096 56.276 56.100 0.133 0.000 1.076 1049 R CB -0.124 30.217 30.300 0.069 0.000 1.119 1049 R HN 0.510 nan 8.270 nan 0.000 0.524 1050 L N 1.903 123.155 121.223 0.048 0.000 2.653 1050 L HA 0.171 4.511 4.340 -0.000 0.000 0.231 1050 L C 0.416 177.302 176.870 0.027 0.000 1.153 1050 L CA -0.262 54.597 54.840 0.031 0.000 0.933 1050 L CB 0.132 42.194 42.059 0.004 0.000 1.175 1050 L HN 0.235 nan 8.230 nan 0.000 0.473 1051 T N -2.955 111.625 114.554 0.044 0.000 2.909 1051 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 1051 T C 0.333 175.027 174.700 -0.009 0.000 1.005 1051 T CA -0.312 61.779 62.100 -0.015 0.000 1.084 1051 T CB 1.678 70.510 68.868 -0.060 0.000 0.975 1051 T HN -0.010 nan 8.240 nan 0.000 0.509 1052 T N 3.759 118.272 114.554 -0.068 0.000 3.418 1052 T HA 0.386 4.736 4.350 -0.000 0.000 0.315 1052 T C -2.554 172.078 174.700 -0.113 0.000 1.447 1052 T CA -0.782 61.295 62.100 -0.038 0.000 1.641 1052 T CB 0.252 69.114 68.868 -0.010 0.000 0.904 1052 T HN 0.591 nan 8.240 nan 0.000 0.640 1053 P HA 0.343 nan 4.420 nan 0.000 0.269 1053 P C -2.565 174.665 177.300 -0.117 0.000 1.215 1053 P CA -1.252 61.702 63.100 -0.243 0.000 0.780 1053 P CB -0.249 31.281 31.700 -0.284 0.000 0.898 1054 P HA 0.005 nan 4.420 nan 0.000 0.262 1054 P C 0.557 177.850 177.300 -0.011 0.000 1.182 1054 P CA 0.351 63.414 63.100 -0.062 0.000 0.761 1054 P CB 0.323 31.980 31.700 -0.073 0.000 0.795 1055 Q N 1.725 121.529 119.800 0.006 0.000 2.291 1055 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 1055 Q C 1.056 177.073 176.000 0.028 0.000 0.970 1055 Q CA 1.308 57.129 55.803 0.030 0.000 0.876 1055 Q CB -0.127 28.627 28.738 0.026 0.000 0.935 1055 Q HN 0.604 nan 8.270 nan 0.000 0.455 1056 D N -0.417 119.992 120.400 0.016 0.000 2.336 1056 D HA -0.021 4.619 4.640 -0.000 0.000 0.229 1056 D C -0.060 176.255 176.300 0.024 0.000 1.061 1056 D CA 0.292 54.302 54.000 0.017 0.000 0.875 1056 D CB 0.160 40.965 40.800 0.009 0.000 0.904 1056 D HN -0.030 nan 8.370 nan 0.000 0.525 1057 D N 0.099 120.520 120.400 0.034 0.000 2.531 1057 D HA 0.212 4.852 4.640 -0.000 0.000 0.244 1057 D C -0.227 176.121 176.300 0.080 0.000 1.090 1057 D CA -0.749 53.283 54.000 0.054 0.000 0.989 1057 D CB 1.703 42.539 40.800 0.061 0.000 1.433 1057 D HN -0.097 nan 8.370 nan 0.000 0.492 1058 R N 1.263 121.814 120.500 0.085 0.000 2.694 1058 R HA 0.062 4.401 4.340 -0.000 0.000 0.268 1058 R C -0.509 175.885 176.300 0.157 0.000 1.061 1058 R CA 0.073 56.216 56.100 0.072 0.000 1.133 1058 R CB -0.124 30.166 30.300 -0.017 0.000 1.020 1058 R HN 0.484 nan 8.270 nan 0.000 0.475 1059 H N 4.092 123.178 119.070 0.026 0.000 2.680 1059 H HA 0.246 4.802 4.556 -0.000 0.000 0.260 1059 H C 1.091 176.411 175.328 -0.014 0.000 1.328 1059 H CA -0.531 55.565 56.048 0.080 0.000 1.269 1059 H CB 0.148 29.942 29.762 0.054 0.000 1.446 1059 H HN 0.680 nan 8.280 nan 0.000 0.527 1060 I N 3.106 123.709 120.570 0.054 0.000 2.145 1060 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 1060 I C 2.166 178.374 176.117 0.152 0.000 1.075 1060 I CA 1.224 62.474 61.300 -0.082 0.000 1.332 1060 I CB -0.188 37.645 38.000 -0.277 0.000 1.033 1060 I HN 0.328 nan 8.210 nan 0.000 0.410 1061 V N 1.063 121.160 119.914 0.306 0.000 2.261 1061 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 1061 V C 2.177 178.432 176.094 0.268 0.000 1.047 1061 V CA 2.197 64.694 62.300 0.328 0.000 1.015 1061 V CB -0.897 31.096 31.823 0.285 0.000 0.642 1061 V HN 0.448 nan 8.190 nan 0.000 0.446 1062 N N -0.152 118.677 118.700 0.215 0.000 2.223 1062 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 1062 N C 1.950 177.444 175.510 -0.026 0.000 1.016 1062 N CA 1.056 54.069 53.050 -0.063 0.000 0.863 1062 N CB -0.402 37.806 38.487 -0.465 0.000 0.983 1062 N HN 0.404 nan 8.380 nan 0.000 0.429 1063 R N -0.216 120.248 120.500 -0.059 0.000 2.080 1063 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 1063 R C 2.085 178.305 176.300 -0.133 0.000 1.137 1063 R CA 1.293 57.246 56.100 -0.245 0.000 0.943 1063 R CB -0.477 29.439 30.300 -0.641 0.000 0.846 1063 R HN 0.377 nan 8.270 nan 0.000 0.431 1064 W N 0.318 121.572 121.300 -0.077 0.000 2.342 1064 W HA -0.185 4.475 4.660 -0.000 0.000 0.297 1064 W C 2.468 178.955 176.519 -0.053 0.000 1.213 1064 W CA 0.921 58.302 57.345 0.060 0.000 1.251 1064 W CB -0.164 29.421 29.460 0.208 0.000 1.136 1064 W HN 0.244 nan 8.180 nan 0.000 0.526 1065 A N 0.423 123.309 122.820 0.110 0.000 1.902 1065 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 1065 A C 1.707 179.315 177.584 0.041 0.000 1.181 1065 A CA 1.887 53.883 52.037 -0.068 0.000 0.623 1065 A CB -0.741 18.161 19.000 -0.163 0.000 0.818 1065 A HN 0.392 nan 8.150 nan 0.000 0.443 1066 E N -0.723 119.520 120.200 0.071 0.000 2.072 1066 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 1066 E C 1.949 178.632 176.600 0.139 0.000 0.985 1066 E CA 1.120 57.570 56.400 0.082 0.000 0.801 1066 E CB -0.265 29.470 29.700 0.058 0.000 0.750 1066 E HN 0.480 nan 8.360 nan 0.000 0.452 1067 L N 1.133 122.487 121.223 0.217 0.000 2.046 1067 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 1067 L C 2.236 179.283 176.870 0.296 0.000 1.077 1067 L CA 1.863 56.889 54.840 0.310 0.000 0.747 1067 L CB -0.536 41.742 42.059 0.365 0.000 0.896 1067 L HN 0.056 nan 8.230 nan 0.000 0.432 1068 A N -0.718 122.231 122.820 0.216 0.000 1.883 1068 A HA -0.267 4.052 4.320 -0.000 0.000 0.217 1068 A C 2.237 179.880 177.584 0.099 0.000 1.186 1068 A CA 1.787 53.900 52.037 0.127 0.000 0.624 1068 A CB -0.776 18.212 19.000 -0.021 0.000 0.822 1068 A HN 0.544 nan 8.150 nan 0.000 0.444 1069 E N -0.098 120.146 120.200 0.073 0.000 2.038 1069 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 1069 E C 2.184 178.798 176.600 0.023 0.000 1.000 1069 E CA 2.058 58.484 56.400 0.043 0.000 0.803 1069 E CB -0.422 29.301 29.700 0.039 0.000 0.750 1069 E HN 0.682 nan 8.360 nan 0.000 0.448 1070 Q N -1.264 118.549 119.800 0.021 0.000 2.002 1070 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 1070 Q C 1.132 176.996 176.000 -0.226 0.000 0.988 1070 Q CA 1.886 57.611 55.803 -0.130 0.000 0.843 1070 Q CB -0.145 28.493 28.738 -0.167 0.000 0.908 1070 Q HN 0.464 nan 8.270 nan 0.000 0.420 1071 Y N 0.298 120.617 120.300 0.032 0.000 2.493 1071 Y HA 0.212 4.762 4.550 -0.000 0.000 0.275 1071 Y C -0.392 175.525 175.900 0.028 0.000 1.183 1071 Y CA -0.001 58.119 58.100 0.033 0.000 1.258 1071 Y CB 0.368 38.854 38.460 0.044 0.000 1.108 1071 Y HN 0.148 nan 8.280 nan 0.000 0.521 1072 E N 0.769 121.043 120.200 0.123 0.000 2.228 1072 E HA -0.223 4.127 4.350 -0.000 0.000 0.213 1072 E C -0.841 175.800 176.600 0.068 0.000 1.282 1072 E CA 0.059 56.501 56.400 0.070 0.000 0.707 1072 E CB -1.560 28.168 29.700 0.046 0.000 1.150 1072 E HN 0.476 nan 8.360 nan 0.000 0.362 1073 L N 0.506 121.778 121.223 0.080 0.000 2.371 1073 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 1073 L C 0.641 177.500 176.870 -0.019 0.000 1.124 1073 L CA -0.432 54.438 54.840 0.050 0.000 0.816 1073 L CB 0.485 42.600 42.059 0.092 0.000 1.129 1073 L HN 0.048 nan 8.230 nan 0.000 0.448 1074 D N 3.842 124.211 120.400 -0.052 0.000 2.380 1074 D HA 0.296 4.936 4.640 -0.000 0.000 0.230 1074 D C -0.615 175.650 176.300 -0.057 0.000 1.154 1074 D CA -0.105 53.847 54.000 -0.079 0.000 0.859 1074 D CB 0.597 41.310 40.800 -0.146 0.000 1.045 1074 D HN 0.264 nan 8.370 nan 0.000 0.495 1075 M N 3.949 123.507 119.600 -0.071 0.000 2.066 1075 M HA 0.320 4.800 4.480 -0.000 0.000 0.340 1075 M C -0.912 175.426 176.300 0.063 0.000 1.053 1075 M CA -1.037 54.250 55.300 -0.021 0.000 0.983 1075 M CB 1.683 34.157 32.600 -0.211 0.000 1.520 1075 M HN 0.048 nan 8.290 nan 0.000 0.428 1076 V N 4.112 124.070 119.914 0.074 0.000 2.547 1076 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 1076 V C -0.056 175.927 176.094 -0.184 0.000 1.040 1076 V CA -0.789 61.493 62.300 -0.029 0.000 0.913 1076 V CB 2.204 34.017 31.823 -0.018 0.000 0.992 1076 V HN 0.589 nan 8.190 nan 0.000 0.449 1077 V N 3.401 123.204 119.914 -0.185 0.000 2.384 1077 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 1077 V C 0.251 176.198 176.094 -0.245 0.000 1.020 1077 V CA -0.640 61.522 62.300 -0.231 0.000 0.850 1077 V CB 1.555 33.287 31.823 -0.152 0.000 0.987 1077 V HN 1.105 nan 8.190 nan 0.000 0.436 1078 C N 5.485 124.621 119.300 -0.272 0.000 2.633 1078 C HA 0.186 4.646 4.460 -0.000 0.000 0.415 1078 C C 2.079 177.109 174.990 0.066 0.000 1.393 1078 C CA 0.742 59.787 59.018 0.044 0.000 1.700 1078 C CB 0.035 28.007 27.740 0.387 0.000 2.541 1078 C HN 0.903 nan 8.230 nan 0.000 0.603 1079 V N 6.775 126.738 119.914 0.082 0.000 2.261 1079 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 1079 V C 2.458 178.587 176.094 0.059 0.000 1.047 1079 V CA 2.914 65.247 62.300 0.055 0.000 1.015 1079 V CB -0.988 30.868 31.823 0.055 0.000 0.642 1079 V HN 1.103 nan 8.190 nan 0.000 0.446 1080 A N -0.130 122.745 122.820 0.092 0.000 1.908 1080 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 1080 A C 2.429 180.046 177.584 0.055 0.000 1.181 1080 A CA 2.522 54.607 52.037 0.079 0.000 0.627 1080 A CB -1.120 17.947 19.000 0.110 0.000 0.818 1080 A HN 0.954 nan 8.150 nan 0.000 0.445 1081 A N -0.425 122.435 122.820 0.067 0.000 1.930 1081 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 1081 A C 2.465 180.042 177.584 -0.012 0.000 1.175 1081 A CA 1.862 53.896 52.037 -0.006 0.000 0.627 1081 A CB -0.870 18.109 19.000 -0.035 0.000 0.815 1081 A HN 1.031 nan 8.150 nan 0.000 0.443 1082 A N -0.694 122.124 122.820 -0.004 0.000 1.930 1082 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 1082 A C 2.109 179.682 177.584 -0.018 0.000 1.175 1082 A CA 1.519 53.540 52.037 -0.027 0.000 0.627 1082 A CB -0.496 18.483 19.000 -0.036 0.000 0.815 1082 A HN 0.636 nan 8.150 nan 0.000 0.443 1083 Q N -0.998 118.801 119.800 -0.002 0.000 2.084 1083 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 1083 Q C 2.361 178.359 176.000 -0.002 0.000 0.978 1083 Q CA 1.508 57.312 55.803 0.001 0.000 0.844 1083 Q CB -0.154 28.591 28.738 0.012 0.000 0.898 1083 Q HN 0.628 nan 8.270 nan 0.000 0.426 1084 R N 0.354 120.853 120.500 -0.002 0.000 2.148 1084 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 1084 R C 1.738 178.032 176.300 -0.009 0.000 1.103 1084 R CA 1.074 57.172 56.100 -0.004 0.000 0.983 1084 R CB 0.238 30.535 30.300 -0.005 0.000 0.874 1084 R HN 0.101 nan 8.270 nan 0.000 0.451 1085 R N -2.141 118.349 120.500 -0.016 0.000 2.307 1085 R HA 0.186 4.526 4.340 -0.000 0.000 0.200 1085 R C 0.629 176.915 176.300 -0.023 0.000 0.893 1085 R CA 0.597 56.686 56.100 -0.019 0.000 1.042 1085 R CB 1.226 31.512 30.300 -0.023 0.000 1.059 1085 R HN 0.331 nan 8.270 nan 0.000 0.530 1086 G N 1.163 109.948 108.800 -0.025 0.000 2.141 1086 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.164 1086 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.164 1086 G C -0.215 174.661 174.900 -0.040 0.000 1.009 1086 G CA -0.717 44.366 45.100 -0.028 0.000 0.677 1086 G HN 0.043 nan 8.290 nan 0.000 0.508 1087 I N 1.694 122.233 120.570 -0.051 0.000 2.301 1087 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 1087 I C 0.415 176.503 176.117 -0.048 0.000 1.046 1087 I CA -0.585 60.673 61.300 -0.070 0.000 1.282 1087 I CB 1.039 38.975 38.000 -0.108 0.000 1.409 1087 I HN -0.080 nan 8.210 nan 0.000 0.484 1088 V N 6.421 126.311 119.914 -0.040 0.000 2.540 1088 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 1088 V C -0.172 175.911 176.094 -0.018 0.000 1.035 1088 V CA -0.760 61.526 62.300 -0.024 0.000 0.873 1088 V CB 2.213 34.026 31.823 -0.017 0.000 0.992 1088 V HN 0.760 nan 8.190 nan 0.000 0.428 1089 D N 2.067 122.462 120.400 -0.009 0.000 2.621 1089 D HA 0.321 4.961 4.640 -0.000 0.000 0.255 1089 D C 0.899 177.199 176.300 0.000 0.000 1.122 1089 D CA -0.657 53.342 54.000 -0.001 0.000 1.096 1089 D CB 1.238 42.042 40.800 0.007 0.000 1.282 1089 D HN 0.322 nan 8.370 nan 0.000 0.619 1090 E N 0.222 120.423 120.200 0.003 0.000 2.026 1090 E HA -0.148 4.202 4.350 -0.000 0.000 0.206 1090 E C 2.080 178.682 176.600 0.004 0.000 1.028 1090 E CA 2.626 59.028 56.400 0.003 0.000 0.845 1090 E CB -1.064 28.639 29.700 0.004 0.000 0.772 1090 E HN 0.643 nan 8.360 nan 0.000 0.462 1091 G N 0.693 109.497 108.800 0.007 0.000 2.631 1091 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.219 1091 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.219 1091 G C 1.480 176.384 174.900 0.006 0.000 1.214 1091 G CA 1.239 46.344 45.100 0.008 0.000 0.785 1091 G HN 0.287 nan 8.290 nan 0.000 0.596 1092 E N 0.855 121.059 120.200 0.005 0.000 2.070 1092 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 1092 E C 3.004 179.605 176.600 0.002 0.000 1.004 1092 E CA 1.247 57.650 56.400 0.004 0.000 0.805 1092 E CB -0.808 28.893 29.700 0.001 0.000 0.744 1092 E HN 0.372 nan 8.360 nan 0.000 0.451 1093 A N 0.995 123.815 122.820 -0.000 0.000 1.917 1093 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 1093 A C 2.429 180.013 177.584 0.000 0.000 1.182 1093 A CA 2.408 54.444 52.037 -0.001 0.000 0.633 1093 A CB -0.704 18.295 19.000 -0.003 0.000 0.819 1093 A HN 0.297 nan 8.150 nan 0.000 0.448 1094 S N -0.528 115.173 115.700 0.002 0.000 2.345 1094 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 1094 S C 2.192 176.794 174.600 0.004 0.000 1.031 1094 S CA 1.282 59.483 58.200 0.003 0.000 0.984 1094 S CB -0.331 62.871 63.200 0.003 0.000 0.874 1094 S HN 0.646 nan 8.310 nan 0.000 0.451 1095 R N 0.975 121.478 120.500 0.005 0.000 2.092 1095 R HA 0.066 4.406 4.340 -0.000 0.000 0.231 1095 R C 1.803 178.106 176.300 0.005 0.000 1.119 1095 R CA 1.780 57.884 56.100 0.006 0.000 0.970 1095 R CB -0.545 29.760 30.300 0.008 0.000 0.864 1095 R HN 0.568 nan 8.270 nan 0.000 0.440 1096 N N -0.246 118.456 118.700 0.004 0.000 2.336 1096 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 1096 N C 0.201 175.712 175.510 0.002 0.000 1.113 1096 N CA 0.210 53.262 53.050 0.003 0.000 0.858 1096 N CB 0.898 39.387 38.487 0.003 0.000 0.970 1096 N HN 0.289 nan 8.380 nan 0.000 0.471 1097 G N 2.018 110.819 108.800 0.002 0.000 2.333 1097 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.296 1097 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.296 1097 G C -0.330 174.570 174.900 -0.001 0.000 1.059 1097 G CA 0.137 45.237 45.100 0.001 0.000 1.050 1097 G HN 0.146 nan 8.290 nan 0.000 0.508 1098 K N -0.094 120.305 120.400 -0.002 0.000 2.095 1098 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 1098 K C 0.731 177.329 176.600 -0.004 0.000 0.977 1098 K CA -0.109 56.176 56.287 -0.003 0.000 0.900 1098 K CB 1.138 33.635 32.500 -0.005 0.000 1.060 1098 K HN 0.324 nan 8.250 nan 0.000 0.449 1099 D N -1.012 119.386 120.400 -0.004 0.000 2.342 1099 D HA 0.265 4.905 4.640 -0.000 0.000 0.221 1099 D C -0.102 176.194 176.300 -0.005 0.000 1.101 1099 D CA -0.374 53.623 54.000 -0.004 0.000 0.837 1099 D CB 0.449 41.246 40.800 -0.004 0.000 0.938 1099 D HN 0.499 nan 8.370 nan 0.000 0.508 1100 A N -0.524 122.293 122.820 -0.006 0.000 2.544 1100 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 1100 A C -0.624 176.954 177.584 -0.009 0.000 1.055 1100 A CA -0.488 51.544 52.037 -0.008 0.000 0.651 1100 A CB 0.828 19.823 19.000 -0.008 0.000 1.296 1100 A HN 0.288 nan 8.150 nan 0.000 0.431 1101 T N -1.461 113.087 114.554 -0.010 0.000 2.907 1101 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 1101 T C -0.114 174.577 174.700 -0.015 0.000 1.066 1101 T CA 0.034 62.127 62.100 -0.012 0.000 1.012 1101 T CB 1.765 70.627 68.868 -0.010 0.000 1.184 1101 T HN 1.445 nan 8.240 nan 0.000 0.522 1102 N N 0.149 118.837 118.700 -0.019 0.000 1.986 1102 N HA 0.118 4.858 4.740 -0.000 0.000 0.227 1102 N C -0.022 175.474 175.510 -0.024 0.000 1.387 1102 N CA -0.436 52.602 53.050 -0.021 0.000 0.810 1102 N CB -0.251 38.220 38.487 -0.027 0.000 1.140 1102 N HN 0.750 nan 8.380 nan 0.000 0.504 1103 I N 2.105 122.661 120.570 -0.023 0.000 2.754 1103 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 1103 I C 0.211 176.360 176.117 0.054 0.000 1.166 1103 I CA -0.223 61.067 61.300 -0.018 0.000 1.417 1103 I CB 0.604 38.599 38.000 -0.009 0.000 1.382 1103 I HN 0.178 nan 8.210 nan 0.000 0.588 1104 H N 9.085 128.155 119.070 -0.000 0.000 2.690 1104 H HA 0.233 4.789 4.556 -0.000 0.000 0.314 1104 H C -1.891 173.549 175.328 0.188 0.000 1.069 1104 H CA -2.125 53.994 56.048 0.119 0.000 1.436 1104 H CB 1.487 31.381 29.762 0.220 0.000 1.462 1104 H HN 0.420 nan 8.280 nan 0.000 0.511 1105 P HA -0.185 nan 4.420 nan 0.000 0.219 1105 P C 0.984 178.429 177.300 0.241 0.000 1.144 1105 P CA 0.954 64.128 63.100 0.123 0.000 0.806 1105 P CB 0.452 32.137 31.700 -0.025 0.000 0.771 1106 K N -0.997 119.714 120.400 0.518 0.000 2.486 1106 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 1106 K C 0.511 177.037 176.600 -0.124 0.000 1.033 1106 K CA 0.169 56.537 56.287 0.135 0.000 1.004 1106 K CB -0.259 32.228 32.500 -0.021 0.000 0.798 1106 K HN 0.243 nan 8.250 nan 0.000 0.495 1107 F N 1.106 121.090 119.950 0.056 0.000 2.492 1107 F HA 0.380 4.907 4.527 -0.000 0.000 0.327 1107 F C 0.652 176.437 175.800 -0.025 0.000 1.079 1107 F CA -1.133 56.844 58.000 -0.037 0.000 0.967 1107 F CB 1.199 40.116 39.000 -0.138 0.000 1.169 1107 F HN -0.192 nan 8.300 nan 0.000 0.472 1108 R N 2.451 123.032 120.500 0.135 0.000 2.670 1108 R HA 0.763 5.103 4.340 -0.000 0.000 0.289 1108 R C -1.566 174.758 176.300 0.039 0.000 0.965 1108 R CA -0.688 55.454 56.100 0.070 0.000 0.899 1108 R CB 1.627 31.951 30.300 0.040 0.000 1.173 1108 R HN 0.682 nan 8.270 nan 0.000 0.456 1109 I N 1.739 122.323 120.570 0.025 0.000 2.472 1109 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 1109 I C 0.214 176.345 176.117 0.024 0.000 1.016 1109 I CA -0.146 61.158 61.300 0.007 0.000 1.348 1109 I CB 1.723 39.726 38.000 0.005 0.000 1.417 1109 I HN 0.796 nan 8.210 nan 0.000 0.521 1110 S N 2.704 118.424 115.700 0.034 0.000 2.703 1110 S HA 0.644 5.114 4.470 -0.000 0.000 0.273 1110 S C -0.497 174.171 174.600 0.113 0.000 1.178 1110 S CA -0.377 57.865 58.200 0.071 0.000 0.838 1110 S CB 1.369 64.622 63.200 0.088 0.000 1.178 1110 S HN 0.776 nan 8.310 nan 0.000 0.494 1111 G N 0.659 109.533 108.800 0.125 0.000 2.537 1111 G HA2 0.439 4.399 3.960 -0.000 0.000 0.273 1111 G HA3 0.439 4.399 3.960 -0.000 0.000 0.273 1111 G C 0.499 175.519 174.900 0.200 0.000 1.189 1111 G CA -0.480 44.700 45.100 0.134 0.000 0.881 1111 G HN 0.592 nan 8.290 nan 0.000 0.535 1112 L N 1.537 122.848 121.223 0.146 0.000 2.456 1112 L HA 0.111 4.451 4.340 -0.000 0.000 0.224 1112 L C 2.546 179.353 176.870 -0.106 0.000 1.148 1112 L CA 1.676 56.541 54.840 0.041 0.000 0.825 1112 L CB -0.586 41.456 42.059 -0.029 0.000 0.937 1112 L HN 0.616 nan 8.230 nan 0.000 0.450 1113 G N -1.853 106.936 108.800 -0.020 0.000 2.598 1113 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 1113 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 1113 G C 1.350 176.234 174.900 -0.027 0.000 1.131 1113 G CA -0.002 45.073 45.100 -0.041 0.000 0.785 1113 G HN 0.349 nan 8.290 nan 0.000 0.539 1114 Q N -0.409 119.413 119.800 0.036 0.000 2.245 1114 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 1114 Q C 2.410 178.400 176.000 -0.016 0.000 0.955 1114 Q CA 0.417 56.287 55.803 0.112 0.000 0.870 1114 Q CB -0.111 28.795 28.738 0.280 0.000 0.945 1114 Q HN 0.539 nan 8.270 nan 0.000 0.461 1115 L N -0.263 120.695 121.223 -0.442 0.000 2.068 1115 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 1115 L C 2.064 178.720 176.870 -0.357 0.000 1.076 1115 L CA 1.354 55.727 54.840 -0.779 0.000 0.753 1115 L CB -0.722 40.341 42.059 -1.660 0.000 0.910 1115 L HN -0.111 nan 8.230 nan 0.000 0.439 1116 V N 0.140 119.878 119.914 -0.294 0.000 2.407 1116 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 1116 V C 2.751 178.783 176.094 -0.104 0.000 1.055 1116 V CA 1.774 63.967 62.300 -0.179 0.000 1.049 1116 V CB -0.817 30.919 31.823 -0.145 0.000 0.662 1116 V HN 0.513 nan 8.190 nan 0.000 0.455 1117 E N 0.575 120.741 120.200 -0.057 0.000 2.049 1117 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 1117 E C 2.343 178.960 176.600 0.029 0.000 1.007 1117 E CA 1.862 58.270 56.400 0.014 0.000 0.809 1117 E CB -0.323 29.429 29.700 0.086 0.000 0.749 1117 E HN 0.534 nan 8.360 nan 0.000 0.450 1118 A N 1.253 124.136 122.820 0.105 0.000 1.865 1118 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 1118 A C 2.478 180.027 177.584 -0.059 0.000 1.191 1118 A CA 2.585 54.718 52.037 0.161 0.000 0.623 1118 A CB -0.902 18.265 19.000 0.279 0.000 0.826 1118 A HN 0.346 nan 8.150 nan 0.000 0.444 1119 A N -0.169 122.609 122.820 -0.070 0.000 1.958 1119 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 1119 A C 2.110 179.620 177.584 -0.124 0.000 1.178 1119 A CA 1.794 53.774 52.037 -0.094 0.000 0.642 1119 A CB -0.666 18.270 19.000 -0.106 0.000 0.816 1119 A HN 0.557 nan 8.150 nan 0.000 0.453 1120 I N -1.171 119.317 120.570 -0.137 0.000 2.333 1120 I HA -0.190 3.979 4.170 -0.000 0.000 0.246 1120 I C 2.594 178.583 176.117 -0.214 0.000 1.106 1120 I CA 0.943 62.156 61.300 -0.146 0.000 1.411 1120 I CB -0.354 37.577 38.000 -0.115 0.000 1.082 1120 I HN 0.303 nan 8.210 nan 0.000 0.420 1121 Q N 1.023 120.613 119.800 -0.349 0.000 2.137 1121 Q HA 0.134 4.474 4.340 -0.000 0.000 0.198 1121 Q C 1.076 176.773 176.000 -0.504 0.000 0.960 1121 Q CA 0.700 56.174 55.803 -0.548 0.000 0.847 1121 Q CB -0.293 27.748 28.738 -1.163 0.000 0.915 1121 Q HN 0.444 nan 8.270 nan 0.000 0.448 1122 A N 1.369 123.934 122.820 -0.426 0.000 2.332 1122 A HA 0.111 4.431 4.320 -0.000 0.000 0.258 1122 A C 0.577 178.044 177.584 -0.194 0.000 1.087 1122 A CA -0.317 51.570 52.037 -0.250 0.000 0.802 1122 A CB 0.396 19.342 19.000 -0.090 0.000 1.042 1122 A HN 0.060 nan 8.150 nan 0.000 0.489 1123 D N 0.141 120.415 120.400 -0.211 0.000 2.162 1123 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 1123 D C 0.150 176.341 176.300 -0.181 0.000 0.967 1123 D CA 1.098 54.975 54.000 -0.206 0.000 0.840 1123 D CB 0.201 40.845 40.800 -0.260 0.000 0.972 1123 D HN 0.333 nan 8.370 nan 0.000 0.482 1124 R N 0.552 120.933 120.500 -0.198 0.000 2.628 1124 R HA 0.404 4.744 4.340 -0.000 0.000 0.288 1124 R C -0.983 175.364 176.300 0.078 0.000 0.980 1124 R CA -0.874 55.194 56.100 -0.054 0.000 0.891 1124 R CB 2.096 32.388 30.300 -0.013 0.000 1.188 1124 R HN -0.015 nan 8.270 nan 0.000 0.450 1125 L N 3.320 124.564 121.223 0.034 0.000 2.313 1125 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 1125 L C -1.112 175.736 176.870 -0.037 0.000 1.028 1125 L CA -0.557 54.294 54.840 0.018 0.000 0.871 1125 L CB 1.420 43.460 42.059 -0.033 0.000 1.242 1125 L HN 0.295 nan 8.230 nan 0.000 0.434 1126 V N 5.730 125.613 119.914 -0.051 0.000 2.383 1126 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 1126 V C -0.024 175.880 176.094 -0.316 0.000 1.036 1126 V CA -0.605 61.522 62.300 -0.288 0.000 0.889 1126 V CB 1.488 33.005 31.823 -0.510 0.000 0.985 1126 V HN 0.453 nan 8.190 nan 0.000 0.459 1127 V N 5.670 125.341 119.914 -0.404 0.000 2.459 1127 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 1127 V C -0.667 175.155 176.094 -0.454 0.000 1.029 1127 V CA -0.462 61.680 62.300 -0.263 0.000 0.874 1127 V CB 1.483 33.234 31.823 -0.121 0.000 0.985 1127 V HN 0.680 nan 8.190 nan 0.000 0.438 1128 F N 3.208 123.130 119.950 -0.046 0.000 2.403 1128 F HA 0.806 5.333 4.527 -0.000 0.000 0.355 1128 F C 0.756 176.564 175.800 0.014 0.000 1.119 1128 F CA -0.169 57.819 58.000 -0.021 0.000 1.007 1128 F CB 1.854 40.852 39.000 -0.004 0.000 1.194 1128 F HN 0.672 nan 8.300 nan 0.000 0.443 1129 G N 1.537 110.417 108.800 0.133 0.000 3.085 1129 G HA2 0.265 4.225 3.960 -0.000 0.000 0.264 1129 G HA3 0.265 4.225 3.960 -0.000 0.000 0.264 1129 G C -1.544 173.362 174.900 0.011 0.000 1.206 1129 G CA -0.421 44.720 45.100 0.068 0.000 0.809 1129 G HN 0.333 nan 8.290 nan 0.000 0.592 1130 D N 0.000 120.349 120.400 -0.085 0.000 6.856 1130 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1130 D CA 0.000 53.938 54.000 -0.104 0.000 0.868 1130 D CB 0.000 40.652 40.800 -0.247 0.000 0.688 1130 D HN 0.000 nan 8.370 nan 0.000 0.683