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 1uc7_1_B DATA FIRST_RESID 1002 DATA SEQUENCE AQTQTHLNFT QIKTVDELNQ ALVEAKGKPV MLDLYADWCV ACKEFEKYTF DATA SEQUENCE SDPQVQKALA DTVLLQANVT ANDAQDVALL KHLNVLGLPT ILFFDGQGQE DATA SEQUENCE HPQARVTGFM DAETFSAHLR DRQP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1002 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1002 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 1003 Q N 0.276 120.072 119.800 -0.008 0.000 2.359 1003 Q HA 0.793 5.133 4.340 0.000 0.000 0.275 1003 Q C -0.193 175.792 176.000 -0.025 0.000 1.082 1003 Q CA -0.183 55.613 55.803 -0.012 0.000 0.849 1003 Q CB 1.554 30.290 28.738 -0.004 0.000 1.377 1003 Q HN 0.382 nan 8.270 nan 0.000 0.452 1004 T N -1.499 113.035 114.554 -0.033 0.000 2.940 1004 T HA 0.623 4.973 4.350 0.000 0.000 0.288 1004 T C -0.786 173.869 174.700 -0.076 0.000 1.045 1004 T CA -0.877 61.186 62.100 -0.062 0.000 1.018 1004 T CB 1.690 70.522 68.868 -0.061 0.000 1.151 1004 T HN 0.765 nan 8.240 nan 0.000 0.529 1005 Q N -0.218 119.490 119.800 -0.152 0.000 2.340 1005 Q HA 0.507 4.847 4.340 0.000 0.000 0.276 1005 Q C -1.564 174.268 176.000 -0.280 0.000 1.048 1005 Q CA -0.969 54.735 55.803 -0.166 0.000 0.832 1005 Q CB 1.610 30.271 28.738 -0.129 0.000 1.373 1005 Q HN 0.572 nan 8.270 nan 0.000 0.409 1006 T N 2.598 117.094 114.554 -0.097 0.000 2.749 1006 T HA 0.332 4.682 4.350 0.000 0.000 0.295 1006 T C -0.772 173.996 174.700 0.113 0.000 0.936 1006 T CA -0.085 61.988 62.100 -0.045 0.000 1.060 1006 T CB 0.123 68.999 68.868 0.013 0.000 0.904 1006 T HN 0.427 nan 8.240 nan 0.000 0.500 1007 H N 0.889 119.968 119.070 0.015 0.000 2.771 1007 H HA 0.490 5.046 4.556 0.000 0.000 0.367 1007 H C -0.200 175.111 175.328 -0.028 0.000 1.172 1007 H CA -1.357 54.709 56.048 0.031 0.000 1.186 1007 H CB 1.476 31.265 29.762 0.045 0.000 1.790 1007 H HN 0.309 nan 8.280 nan 0.000 0.556 1008 L N 1.696 122.951 121.223 0.052 0.000 2.367 1008 L HA 0.038 4.378 4.340 0.000 0.000 0.275 1008 L C 0.343 177.049 176.870 -0.274 0.000 1.129 1008 L CA -0.199 54.484 54.840 -0.261 0.000 0.839 1008 L CB 0.181 41.831 42.059 -0.683 0.000 1.133 1008 L HN 0.518 nan 8.230 nan 0.000 0.453 1009 N N 3.316 121.857 118.700 -0.266 0.000 2.602 1009 N HA 0.223 4.964 4.740 0.000 0.000 0.238 1009 N C -0.847 174.539 175.510 -0.206 0.000 1.084 1009 N CA -0.157 52.805 53.050 -0.148 0.000 0.952 1009 N CB 0.043 38.477 38.487 -0.088 0.000 1.244 1009 N HN 0.194 nan 8.380 nan 0.000 0.512 1010 F N 0.745 120.642 119.950 -0.088 0.000 2.389 1010 F HA 0.241 4.768 4.527 0.001 0.000 0.337 1010 F C 1.387 177.140 175.800 -0.077 0.000 1.112 1010 F CA -0.254 57.683 58.000 -0.104 0.000 1.192 1010 F CB 1.022 39.942 39.000 -0.134 0.000 1.185 1010 F HN 0.122 nan 8.300 nan 0.000 0.552 1011 T N 3.760 118.396 114.554 0.137 0.000 2.744 1011 T HA 0.165 4.516 4.350 0.000 0.000 0.291 1011 T C -0.198 174.533 174.700 0.051 0.000 0.957 1011 T CA -0.785 61.349 62.100 0.057 0.000 1.002 1011 T CB 0.473 69.351 68.868 0.017 0.000 0.919 1011 T HN 0.287 nan 8.240 nan 0.000 0.468 1012 Q N 3.147 122.962 119.800 0.025 0.000 2.314 1012 Q HA 0.447 4.787 4.340 0.000 0.000 0.258 1012 Q C 0.160 176.154 176.000 -0.011 0.000 0.954 1012 Q CA -0.117 55.684 55.803 -0.002 0.000 0.890 1012 Q CB 1.227 29.960 28.738 -0.007 0.000 1.210 1012 Q HN 0.751 nan 8.270 nan 0.000 0.410 1013 I N -1.653 118.905 120.570 -0.019 0.000 2.730 1013 I HA 0.503 4.673 4.170 0.000 0.000 0.298 1013 I C 0.204 176.312 176.117 -0.015 0.000 1.089 1013 I CA -0.897 60.391 61.300 -0.020 0.000 1.041 1013 I CB 2.216 40.199 38.000 -0.028 0.000 1.235 1013 I HN 0.298 nan 8.210 nan 0.000 0.423 1014 K N 2.696 123.089 120.400 -0.012 0.000 2.344 1014 K HA 0.254 4.574 4.320 0.000 0.000 0.200 1014 K C 0.639 177.237 176.600 -0.003 0.000 1.132 1014 K CA 1.417 57.701 56.287 -0.004 0.000 0.935 1014 K CB 0.349 32.848 32.500 -0.002 0.000 1.089 1014 K HN 0.920 nan 8.250 nan 0.000 0.496 1015 T N -2.928 111.618 114.554 -0.014 0.000 2.927 1015 T HA 0.321 4.671 4.350 0.000 0.000 0.286 1015 T C 1.111 175.786 174.700 -0.043 0.000 1.040 1015 T CA -0.553 61.533 62.100 -0.023 0.000 1.010 1015 T CB 1.282 70.133 68.868 -0.028 0.000 1.177 1015 T HN -0.209 nan 8.240 nan 0.000 0.546 1016 V N 1.164 121.032 119.914 -0.076 0.000 2.343 1016 V HA -0.132 3.988 4.120 0.000 0.000 0.247 1016 V C 2.413 178.427 176.094 -0.134 0.000 1.051 1016 V CA 2.110 64.316 62.300 -0.158 0.000 1.036 1016 V CB -0.767 30.872 31.823 -0.307 0.000 0.654 1016 V HN 0.871 nan 8.190 nan 0.000 0.451 1017 D N -0.159 120.183 120.400 -0.097 0.000 2.144 1017 D HA -0.160 4.480 4.640 0.000 0.000 0.199 1017 D C 2.185 178.452 176.300 -0.055 0.000 0.984 1017 D CA 1.256 55.214 54.000 -0.071 0.000 0.834 1017 D CB -0.124 40.645 40.800 -0.052 0.000 0.955 1017 D HN 0.580 nan 8.370 nan 0.000 0.465 1018 E N 0.169 120.340 120.200 -0.048 0.000 2.150 1018 E HA -0.131 4.219 4.350 0.000 0.000 0.193 1018 E C 2.111 178.680 176.600 -0.052 0.000 0.985 1018 E CA 0.149 56.523 56.400 -0.042 0.000 0.814 1018 E CB -0.007 29.673 29.700 -0.033 0.000 0.752 1018 E HN 0.123 nan 8.360 nan 0.000 0.466 1019 L N 1.784 122.973 121.223 -0.056 0.000 2.027 1019 L HA -0.171 4.169 4.340 0.000 0.000 0.206 1019 L C 1.506 178.325 176.870 -0.085 0.000 1.074 1019 L CA 1.888 56.686 54.840 -0.070 0.000 0.745 1019 L CB -0.577 41.462 42.059 -0.034 0.000 0.898 1019 L HN 0.029 nan 8.230 nan 0.000 0.433 1020 N N -1.178 117.486 118.700 -0.060 0.000 2.104 1020 N HA -0.233 4.507 4.740 0.000 0.000 0.190 1020 N C 1.744 177.224 175.510 -0.051 0.000 1.024 1020 N CA 1.438 54.461 53.050 -0.046 0.000 0.853 1020 N CB -0.140 38.328 38.487 -0.032 0.000 1.008 1020 N HN 0.566 nan 8.380 nan 0.000 0.424 1021 Q N 0.455 120.226 119.800 -0.049 0.000 2.119 1021 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 1021 Q C 2.257 178.226 176.000 -0.052 0.000 0.972 1021 Q CA 1.191 56.969 55.803 -0.042 0.000 0.847 1021 Q CB -0.066 28.651 28.738 -0.036 0.000 0.903 1021 Q HN 0.403 nan 8.270 nan 0.000 0.433 1022 A N 0.996 123.775 122.820 -0.068 0.000 1.902 1022 A HA -0.148 4.172 4.320 0.000 0.000 0.217 1022 A C 2.065 179.589 177.584 -0.101 0.000 1.181 1022 A CA 1.017 53.007 52.037 -0.079 0.000 0.623 1022 A CB -0.639 18.306 19.000 -0.092 0.000 0.818 1022 A HN 0.277 nan 8.150 nan 0.000 0.443 1023 L N -0.551 120.593 121.223 -0.131 0.000 2.083 1023 L HA -0.159 4.181 4.340 0.000 0.000 0.209 1023 L C 2.481 179.307 176.870 -0.074 0.000 1.083 1023 L CA 0.979 55.732 54.840 -0.145 0.000 0.752 1023 L CB -0.501 41.454 42.059 -0.173 0.000 0.899 1023 L HN 0.253 nan 8.230 nan 0.000 0.433 1024 V N -0.394 119.490 119.914 -0.051 0.000 2.358 1024 V HA -0.247 3.874 4.120 0.000 0.000 0.246 1024 V C 2.439 178.516 176.094 -0.028 0.000 1.047 1024 V CA 1.740 64.023 62.300 -0.029 0.000 1.035 1024 V CB -0.341 31.469 31.823 -0.021 0.000 0.658 1024 V HN 0.391 nan 8.190 nan 0.000 0.452 1025 E N 0.854 121.033 120.200 -0.035 0.000 2.153 1025 E HA -0.145 4.205 4.350 0.000 0.000 0.194 1025 E C 1.867 178.449 176.600 -0.030 0.000 0.988 1025 E CA 1.369 57.750 56.400 -0.030 0.000 0.811 1025 E CB -0.303 29.376 29.700 -0.034 0.000 0.746 1025 E HN 0.561 nan 8.360 nan 0.000 0.466 1026 A N 0.130 122.926 122.820 -0.040 0.000 2.307 1026 A HA 0.128 4.449 4.320 0.000 0.000 0.218 1026 A C 0.693 178.265 177.584 -0.019 0.000 1.228 1026 A CA -0.195 51.822 52.037 -0.034 0.000 0.857 1026 A CB -0.314 18.654 19.000 -0.052 0.000 0.897 1026 A HN 0.028 nan 8.150 nan 0.000 0.495 1027 K N 0.434 120.825 120.400 -0.015 0.000 2.511 1027 K HA 0.197 4.518 4.320 0.000 0.000 0.277 1027 K C 1.253 177.856 176.600 0.004 0.000 1.025 1027 K CA 1.352 57.639 56.287 -0.001 0.000 1.112 1027 K CB -0.490 32.010 32.500 -0.000 0.000 0.859 1027 K HN 0.972 nan 8.250 nan 0.000 0.485 1028 G N 3.059 111.867 108.800 0.014 0.000 2.225 1028 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 1028 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 1028 G C -0.395 174.513 174.900 0.014 0.000 0.988 1028 G CA 0.557 45.666 45.100 0.015 0.000 0.625 1028 G HN 0.585 nan 8.290 nan 0.000 0.527 1029 K N 1.361 121.769 120.400 0.013 0.000 2.259 1029 K HA 0.574 4.895 4.320 0.000 0.000 0.249 1029 K C -2.601 174.015 176.600 0.026 0.000 0.942 1029 K CA -2.078 54.217 56.287 0.013 0.000 0.816 1029 K CB 2.774 35.275 32.500 0.002 0.000 1.155 1029 K HN 0.036 nan 8.250 nan 0.000 0.428 1030 P HA 0.103 nan 4.420 nan 0.000 0.274 1030 P C -0.777 176.570 177.300 0.078 0.000 1.231 1030 P CA -0.333 62.802 63.100 0.059 0.000 0.790 1030 P CB 0.889 32.615 31.700 0.042 0.000 0.951 1031 V N 3.531 123.530 119.914 0.142 0.000 2.709 1031 V HA 0.465 4.585 4.120 0.000 0.000 0.308 1031 V C 0.061 176.286 176.094 0.219 0.000 1.062 1031 V CA -0.647 61.731 62.300 0.130 0.000 0.901 1031 V CB 2.010 33.849 31.823 0.027 0.000 1.003 1031 V HN 0.605 nan 8.190 nan 0.000 0.425 1032 M N 5.253 124.924 119.600 0.119 0.000 2.243 1032 M HA 0.688 5.168 4.480 0.000 0.000 0.324 1032 M C -2.005 174.301 176.300 0.010 0.000 1.031 1032 M CA -0.868 54.431 55.300 -0.002 0.000 0.949 1032 M CB 1.635 34.250 32.600 0.024 0.000 1.615 1032 M HN 0.625 nan 8.290 nan 0.000 0.430 1033 L N 5.366 126.570 121.223 -0.031 0.000 2.319 1033 L HA 0.544 4.884 4.340 0.000 0.000 0.281 1033 L C -1.413 175.401 176.870 -0.094 0.000 1.005 1033 L CA 0.083 54.925 54.840 0.003 0.000 0.828 1033 L CB 1.458 43.597 42.059 0.134 0.000 1.227 1033 L HN 0.711 nan 8.230 nan 0.000 0.415 1034 D N 4.209 124.518 120.400 -0.153 0.000 2.193 1034 D HA 0.437 5.077 4.640 0.000 0.000 0.244 1034 D C -1.077 175.112 176.300 -0.184 0.000 1.064 1034 D CA -0.113 53.756 54.000 -0.218 0.000 0.845 1034 D CB 1.070 41.629 40.800 -0.402 0.000 1.148 1034 D HN 0.588 nan 8.370 nan 0.000 0.464 1035 L N 4.341 125.494 121.223 -0.117 0.000 2.280 1035 L HA 0.387 4.727 4.340 0.000 0.000 0.287 1035 L C -0.901 175.921 176.870 -0.079 0.000 1.023 1035 L CA -1.025 53.768 54.840 -0.080 0.000 0.819 1035 L CB 0.813 42.844 42.059 -0.045 0.000 1.212 1035 L HN 0.489 nan 8.230 nan 0.000 0.420 1036 Y N 3.507 123.670 120.300 -0.227 0.000 2.562 1036 Y HA 0.816 5.367 4.550 0.001 0.000 0.343 1036 Y C -0.730 174.947 175.900 -0.371 0.000 1.025 1036 Y CA -0.757 57.180 58.100 -0.271 0.000 1.082 1036 Y CB 2.066 40.375 38.460 -0.252 0.000 1.264 1036 Y HN 0.581 nan 8.280 nan 0.000 0.478 1037 A N 3.527 125.358 122.820 -1.647 0.000 2.577 1037 A HA 0.307 4.627 4.320 0.000 0.000 0.297 1037 A C -0.574 176.032 177.584 -1.629 0.000 1.060 1037 A CA -0.584 50.510 52.037 -1.572 0.000 0.697 1037 A CB 0.866 18.578 19.000 -2.147 0.000 1.281 1037 A HN 0.789 nan 8.150 nan 0.000 0.402 1038 D N 1.265 121.101 120.400 -0.939 0.000 2.218 1038 D HA -0.123 4.517 4.640 0.000 0.000 0.204 1038 D C 1.456 177.575 176.300 -0.301 0.000 0.976 1038 D CA 1.850 55.595 54.000 -0.423 0.000 0.853 1038 D CB 0.068 40.814 40.800 -0.090 0.000 0.939 1038 D HN 0.852 nan 8.370 nan 0.000 0.481 1039 W N 0.429 121.632 121.300 -0.160 0.000 3.047 1039 W HA 0.173 4.834 4.660 0.002 0.000 0.250 1039 W C 0.460 176.909 176.519 -0.116 0.000 1.314 1039 W CA -0.558 56.723 57.345 -0.107 0.000 1.540 1039 W CB -1.033 28.380 29.460 -0.079 0.000 1.127 1039 W HN -0.063 nan 8.180 nan 0.000 0.679 1040 C N 3.389 122.545 119.300 -0.241 0.000 2.227 1040 C HA 0.379 4.839 4.460 0.000 0.000 0.333 1040 C C 1.912 176.832 174.990 -0.116 0.000 1.145 1040 C CA -0.397 58.544 59.018 -0.128 0.000 1.643 1040 C CB -0.367 27.125 27.740 -0.412 0.000 2.185 1040 C HN 0.165 nan 8.230 nan 0.000 0.497 1041 V N 5.738 125.643 119.914 -0.016 0.000 2.282 1041 V HA -0.216 3.904 4.120 0.000 0.000 0.249 1041 V C 2.738 178.796 176.094 -0.060 0.000 1.057 1041 V CA 2.671 64.950 62.300 -0.036 0.000 1.032 1041 V CB -1.137 30.671 31.823 -0.026 0.000 0.645 1041 V HN 1.000 nan 8.190 nan 0.000 0.447 1042 A N -1.108 121.693 122.820 -0.032 0.000 1.972 1042 A HA -0.236 4.084 4.320 0.000 0.000 0.219 1042 A C 2.324 179.972 177.584 0.107 0.000 1.169 1042 A CA 2.091 54.121 52.037 -0.011 0.000 0.635 1042 A CB -0.963 18.084 19.000 0.080 0.000 0.810 1042 A HN 0.628 nan 8.150 nan 0.000 0.446 1043 C N -0.617 118.728 119.300 0.074 0.000 2.446 1043 C HA -0.034 4.426 4.460 0.000 0.000 0.277 1043 C C 2.629 177.725 174.990 0.177 0.000 1.275 1043 C CA 1.103 60.197 59.018 0.127 0.000 1.727 1043 C CB -0.973 26.672 27.740 -0.158 0.000 2.010 1043 C HN 0.599 nan 8.230 nan 0.000 0.486 1044 K N 0.762 121.210 120.400 0.079 0.000 2.097 1044 K HA -0.182 4.139 4.320 0.000 0.000 0.205 1044 K C 2.046 178.666 176.600 0.034 0.000 1.050 1044 K CA 1.239 57.591 56.287 0.108 0.000 0.938 1044 K CB -0.235 32.292 32.500 0.044 0.000 0.718 1044 K HN 0.586 nan 8.250 nan 0.000 0.442 1045 E N 0.347 120.530 120.200 -0.028 0.000 2.077 1045 E HA -0.168 4.182 4.350 0.000 0.000 0.193 1045 E C 1.736 178.366 176.600 0.051 0.000 0.989 1045 E CA 0.968 57.314 56.400 -0.091 0.000 0.800 1045 E CB -0.061 29.295 29.700 -0.573 0.000 0.746 1045 E HN 0.227 nan 8.360 nan 0.000 0.452 1046 F N 1.348 121.297 119.950 -0.002 0.000 2.069 1046 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 1046 F C 2.617 178.092 175.800 -0.543 0.000 1.113 1046 F CA 1.219 59.024 58.000 -0.324 0.000 1.214 1046 F CB 0.068 38.670 39.000 -0.664 0.000 0.978 1046 F HN 0.045 nan 8.300 nan 0.000 0.474 1047 E N 0.248 120.388 120.200 -0.100 0.000 2.058 1047 E HA -0.258 4.092 4.350 0.000 0.000 0.194 1047 E C 2.057 178.567 176.600 -0.150 0.000 0.997 1047 E CA 1.277 57.646 56.400 -0.052 0.000 0.801 1047 E CB -0.465 29.205 29.700 -0.051 0.000 0.746 1047 E HN 0.389 nan 8.360 nan 0.000 0.450 1048 K N -0.633 119.653 120.400 -0.190 0.000 2.103 1048 K HA -0.094 4.226 4.320 0.000 0.000 0.204 1048 K C 1.506 177.815 176.600 -0.484 0.000 1.052 1048 K CA 1.015 57.067 56.287 -0.392 0.000 0.945 1048 K CB 0.118 32.277 32.500 -0.567 0.000 0.722 1048 K HN 0.116 nan 8.250 nan 0.000 0.443 1049 Y N -1.583 118.729 120.300 0.021 0.000 2.467 1049 Y HA 0.139 4.689 4.550 0.000 0.000 0.259 1049 Y C 1.966 177.925 175.900 0.097 0.000 1.084 1049 Y CA 0.109 58.248 58.100 0.065 0.000 1.275 1049 Y CB 0.934 39.429 38.460 0.059 0.000 1.208 1049 Y HN -0.024 nan 8.280 nan 0.000 0.511 1050 T N -0.559 114.110 114.554 0.192 0.000 3.045 1050 T HA 0.032 4.382 4.350 0.000 0.000 0.239 1050 T C 1.135 176.000 174.700 0.275 0.000 1.008 1050 T CA 0.544 62.731 62.100 0.146 0.000 1.143 1050 T CB -0.254 68.582 68.868 -0.054 0.000 0.894 1050 T HN -0.003 nan 8.240 nan 0.000 0.451 1051 F N 2.771 122.824 119.950 0.172 0.000 2.604 1051 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 1051 F C 2.519 178.385 175.800 0.110 0.000 1.131 1051 F CA 0.047 58.130 58.000 0.138 0.000 1.457 1051 F CB -0.992 38.090 39.000 0.137 0.000 1.095 1051 F HN 0.207 nan 8.300 nan 0.000 0.574 1052 S N -2.088 113.775 115.700 0.271 0.000 2.575 1052 S HA -0.007 4.463 4.470 0.000 0.000 0.215 1052 S C 0.543 175.263 174.600 0.201 0.000 0.966 1052 S CA -0.404 57.939 58.200 0.238 0.000 0.911 1052 S CB -0.327 62.990 63.200 0.194 0.000 0.780 1052 S HN 0.272 nan 8.310 nan 0.000 0.514 1053 D N 2.416 122.944 120.400 0.213 0.000 2.308 1053 D HA 0.228 4.869 4.640 0.000 0.000 0.251 1053 D C -1.867 174.528 176.300 0.158 0.000 1.127 1053 D CA -1.912 52.197 54.000 0.181 0.000 0.876 1053 D CB 1.788 42.705 40.800 0.195 0.000 1.176 1053 D HN -0.031 nan 8.370 nan 0.000 0.446 1054 P HA -0.173 nan 4.420 nan 0.000 0.216 1054 P C 1.256 178.610 177.300 0.091 0.000 1.153 1054 P CA 1.231 64.387 63.100 0.092 0.000 0.858 1054 P CB 0.180 31.923 31.700 0.072 0.000 0.789 1055 Q N -0.313 119.547 119.800 0.100 0.000 2.124 1055 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 1055 Q C 1.808 177.876 176.000 0.113 0.000 0.977 1055 Q CA 1.429 57.287 55.803 0.092 0.000 0.850 1055 Q CB -0.400 28.392 28.738 0.090 0.000 0.901 1055 Q HN 0.042 nan 8.270 nan 0.000 0.429 1056 V N 1.066 121.083 119.914 0.172 0.000 2.379 1056 V HA -0.248 3.873 4.120 0.000 0.000 0.245 1056 V C 2.181 178.380 176.094 0.175 0.000 1.044 1056 V CA 1.955 64.399 62.300 0.240 0.000 1.036 1056 V CB -0.475 31.593 31.823 0.408 0.000 0.664 1056 V HN 0.440 nan 8.190 nan 0.000 0.453 1057 Q N -0.200 119.682 119.800 0.137 0.000 2.167 1057 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 1057 Q C 2.291 178.316 176.000 0.041 0.000 0.970 1057 Q CA 1.385 57.231 55.803 0.073 0.000 0.855 1057 Q CB -0.197 28.579 28.738 0.062 0.000 0.911 1057 Q HN 0.554 nan 8.270 nan 0.000 0.438 1058 K N 0.792 121.221 120.400 0.048 0.000 2.057 1058 K HA -0.087 4.233 4.320 0.000 0.000 0.206 1058 K C 1.961 178.572 176.600 0.018 0.000 1.050 1058 K CA 1.089 57.392 56.287 0.028 0.000 0.935 1058 K CB -0.085 32.434 32.500 0.031 0.000 0.715 1058 K HN 0.157 nan 8.250 nan 0.000 0.439 1059 A N 0.565 123.401 122.820 0.027 0.000 2.121 1059 A HA -0.011 4.309 4.320 0.000 0.000 0.218 1059 A C 1.606 179.191 177.584 0.001 0.000 1.154 1059 A CA 0.837 52.877 52.037 0.006 0.000 0.679 1059 A CB -0.164 18.834 19.000 -0.003 0.000 0.795 1059 A HN 0.305 nan 8.150 nan 0.000 0.458 1060 L N -1.105 120.127 121.223 0.015 0.000 2.700 1060 L HA 0.181 4.521 4.340 0.000 0.000 0.234 1060 L C 2.417 179.276 176.870 -0.019 0.000 1.156 1060 L CA 0.262 55.105 54.840 0.005 0.000 0.946 1060 L CB -0.089 41.974 42.059 0.006 0.000 1.216 1060 L HN 0.382 nan 8.230 nan 0.000 0.493 1061 A N 0.744 123.555 122.820 -0.015 0.000 1.884 1061 A HA -0.269 4.051 4.320 0.000 0.000 0.219 1061 A C 1.280 178.849 177.584 -0.024 0.000 1.197 1061 A CA 2.359 54.383 52.037 -0.021 0.000 0.637 1061 A CB -0.458 18.534 19.000 -0.014 0.000 0.827 1061 A HN 0.445 nan 8.150 nan 0.000 0.450 1062 D N -0.869 119.520 120.400 -0.017 0.000 2.491 1062 D HA 0.248 4.888 4.640 0.000 0.000 0.228 1062 D C -0.426 175.868 176.300 -0.010 0.000 1.183 1062 D CA 0.168 54.159 54.000 -0.015 0.000 0.827 1062 D CB 0.394 41.187 40.800 -0.012 0.000 0.989 1062 D HN 0.238 nan 8.370 nan 0.000 0.494 1063 T N 0.120 114.668 114.554 -0.012 0.000 2.855 1063 T HA 0.353 4.703 4.350 0.000 0.000 0.281 1063 T C 0.174 174.863 174.700 -0.019 0.000 1.007 1063 T CA -0.655 61.447 62.100 0.004 0.000 1.009 1063 T CB 2.170 71.059 68.868 0.035 0.000 0.983 1063 T HN -0.238 nan 8.240 nan 0.000 0.455 1064 V N 4.620 124.529 119.914 -0.008 0.000 2.508 1064 V HA 0.241 4.361 4.120 0.000 0.000 0.281 1064 V C 0.061 176.140 176.094 -0.025 0.000 1.041 1064 V CA -0.370 61.914 62.300 -0.026 0.000 1.016 1064 V CB 0.248 32.057 31.823 -0.024 0.000 0.984 1064 V HN 0.647 nan 8.190 nan 0.000 0.478 1065 L N 7.115 128.301 121.223 -0.061 0.000 2.265 1065 L HA 0.562 4.902 4.340 0.000 0.000 0.289 1065 L C -0.413 176.523 176.870 0.111 0.000 1.033 1065 L CA -0.138 54.673 54.840 -0.049 0.000 0.814 1065 L CB 0.786 42.622 42.059 -0.372 0.000 1.203 1065 L HN 0.412 nan 8.230 nan 0.000 0.423 1066 L N 3.728 125.065 121.223 0.191 0.000 2.342 1066 L HA 0.640 4.980 4.340 0.000 0.000 0.271 1066 L C -0.515 176.409 176.870 0.090 0.000 1.008 1066 L CA -0.534 54.383 54.840 0.127 0.000 0.818 1066 L CB 2.279 44.340 42.059 0.004 0.000 1.296 1066 L HN 0.601 nan 8.230 nan 0.000 0.427 1067 Q N 1.456 121.233 119.800 -0.040 0.000 2.309 1067 Q HA 0.735 5.075 4.340 0.000 0.000 0.273 1067 Q C -1.896 174.023 176.000 -0.135 0.000 1.040 1067 Q CA -0.630 55.023 55.803 -0.249 0.000 0.834 1067 Q CB 2.781 31.161 28.738 -0.596 0.000 1.345 1067 Q HN 0.766 nan 8.270 nan 0.000 0.414 1068 A N 3.238 125.989 122.820 -0.115 0.000 2.318 1068 A HA 0.526 4.846 4.320 0.000 0.000 0.317 1068 A C -1.110 176.456 177.584 -0.029 0.000 1.159 1068 A CA -0.676 51.330 52.037 -0.051 0.000 0.799 1068 A CB 1.149 20.135 19.000 -0.022 0.000 1.194 1068 A HN 0.644 nan 8.150 nan 0.000 0.479 1069 N N 2.511 121.211 118.700 -0.000 0.000 2.527 1069 N HA 0.256 4.996 4.740 0.000 0.000 0.236 1069 N C 0.118 175.640 175.510 0.019 0.000 0.999 1069 N CA -0.265 52.817 53.050 0.054 0.000 0.935 1069 N CB 1.408 39.939 38.487 0.073 0.000 1.132 1069 N HN 0.649 nan 8.380 nan 0.000 0.511 1070 V N 1.433 121.330 119.914 -0.028 0.000 3.170 1070 V HA 0.208 4.328 4.120 0.000 0.000 0.354 1070 V C 1.351 177.494 176.094 0.081 0.000 1.350 1070 V CA -0.176 62.144 62.300 0.033 0.000 1.244 1070 V CB -0.652 31.216 31.823 0.075 0.000 1.222 1070 V HN 0.401 nan 8.190 nan 0.000 0.478 1071 T N 1.854 116.393 114.554 -0.026 0.000 2.699 1071 T HA -0.178 4.172 4.350 0.000 0.000 0.268 1071 T C 2.062 176.944 174.700 0.304 0.000 1.036 1071 T CA 2.427 64.543 62.100 0.027 0.000 1.147 1071 T CB -0.241 68.608 68.868 -0.032 0.000 0.862 1071 T HN 0.831 nan 8.240 nan 0.000 0.446 1072 A N 0.842 123.769 122.820 0.178 0.000 2.067 1072 A HA 0.041 4.361 4.320 0.000 0.000 0.219 1072 A C 1.166 178.840 177.584 0.149 0.000 1.158 1072 A CA 1.183 53.309 52.037 0.147 0.000 0.661 1072 A CB -0.852 18.201 19.000 0.088 0.000 0.801 1072 A HN 0.727 nan 8.150 nan 0.000 0.452 1073 N N -0.227 118.590 118.700 0.193 0.000 2.740 1073 N HA -0.212 4.528 4.740 0.000 0.000 0.248 1073 N C -0.707 174.847 175.510 0.075 0.000 1.062 1073 N CA 0.537 53.674 53.050 0.144 0.000 0.704 1073 N CB -1.002 37.535 38.487 0.082 0.000 0.968 1073 N HN 0.805 nan 8.380 nan 0.000 0.547 1074 D N -1.195 119.247 120.400 0.070 0.000 2.451 1074 D HA 0.510 5.150 4.640 0.000 0.000 0.259 1074 D C 1.378 177.701 176.300 0.038 0.000 1.201 1074 D CA -0.054 53.973 54.000 0.044 0.000 1.028 1074 D CB 0.291 41.114 40.800 0.039 0.000 1.095 1074 D HN 0.085 nan 8.370 nan 0.000 0.539 1075 A N -0.435 122.401 122.820 0.026 0.000 1.948 1075 A HA -0.281 4.039 4.320 0.000 0.000 0.220 1075 A C 2.055 179.654 177.584 0.024 0.000 1.177 1075 A CA 1.851 53.901 52.037 0.022 0.000 0.636 1075 A CB -0.916 18.093 19.000 0.015 0.000 0.815 1075 A HN 0.673 nan 8.150 nan 0.000 0.449 1076 Q N -0.779 119.035 119.800 0.024 0.000 2.137 1076 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 1076 Q C 1.424 177.443 176.000 0.031 0.000 0.960 1076 Q CA 1.108 56.923 55.803 0.020 0.000 0.847 1076 Q CB -0.162 28.585 28.738 0.014 0.000 0.915 1076 Q HN 0.600 nan 8.270 nan 0.000 0.448 1077 D N 0.385 120.811 120.400 0.043 0.000 2.104 1077 D HA -0.139 4.501 4.640 0.000 0.000 0.194 1077 D C 1.997 178.338 176.300 0.067 0.000 0.994 1077 D CA 1.139 55.175 54.000 0.059 0.000 0.830 1077 D CB -0.131 40.718 40.800 0.082 0.000 0.959 1077 D HN 0.048 nan 8.370 nan 0.000 0.452 1078 V N 1.392 121.343 119.914 0.062 0.000 2.515 1078 V HA -0.179 3.941 4.120 0.000 0.000 0.250 1078 V C 2.488 178.617 176.094 0.058 0.000 1.058 1078 V CA 1.546 63.882 62.300 0.060 0.000 1.064 1078 V CB -0.683 31.166 31.823 0.044 0.000 0.675 1078 V HN 0.168 nan 8.190 nan 0.000 0.461 1079 A N -0.062 122.788 122.820 0.050 0.000 1.898 1079 A HA -0.172 4.148 4.320 0.000 0.000 0.216 1079 A C 2.147 179.778 177.584 0.078 0.000 1.181 1079 A CA 1.939 54.007 52.037 0.051 0.000 0.620 1079 A CB -0.494 18.522 19.000 0.027 0.000 0.819 1079 A HN 0.452 nan 8.150 nan 0.000 0.442 1080 L N -0.119 121.146 121.223 0.070 0.000 2.017 1080 L HA -0.094 4.246 4.340 0.000 0.000 0.208 1080 L C 2.288 179.237 176.870 0.132 0.000 1.073 1080 L CA 1.672 56.571 54.840 0.097 0.000 0.745 1080 L CB -0.510 41.588 42.059 0.066 0.000 0.894 1080 L HN 0.401 nan 8.230 nan 0.000 0.432 1081 L N -0.650 120.633 121.223 0.100 0.000 2.042 1081 L HA -0.257 4.083 4.340 0.000 0.000 0.210 1081 L C 2.613 179.537 176.870 0.089 0.000 1.076 1081 L CA 1.646 56.541 54.840 0.092 0.000 0.749 1081 L CB -0.662 41.450 42.059 0.087 0.000 0.893 1081 L HN 0.259 nan 8.230 nan 0.000 0.432 1082 K N -0.992 119.463 120.400 0.092 0.000 2.057 1082 K HA -0.233 4.087 4.320 0.000 0.000 0.207 1082 K C 2.133 178.793 176.600 0.100 0.000 1.049 1082 K CA 1.495 57.830 56.287 0.081 0.000 0.931 1082 K CB -0.312 32.232 32.500 0.073 0.000 0.714 1082 K HN 0.276 nan 8.250 nan 0.000 0.440 1083 H N 0.937 120.031 119.070 0.039 0.000 2.422 1083 H HA -0.032 4.523 4.556 -0.000 0.000 0.298 1083 H C 1.436 176.797 175.328 0.055 0.000 1.098 1083 H CA 1.363 57.438 56.048 0.044 0.000 1.315 1083 H CB -0.005 29.783 29.762 0.044 0.000 1.382 1083 H HN 0.053 nan 8.280 nan 0.000 0.523 1084 L N -0.123 121.109 121.223 0.015 0.000 2.591 1084 L HA 0.038 4.378 4.340 0.000 0.000 0.228 1084 L C 0.160 177.016 176.870 -0.023 0.000 1.133 1084 L CA 0.139 54.963 54.840 -0.025 0.000 0.880 1084 L CB -0.118 41.985 42.059 0.072 0.000 1.033 1084 L HN 0.300 nan 8.230 nan 0.000 0.450 1085 N N 0.243 118.936 118.700 -0.011 0.000 2.725 1085 N HA -0.144 4.596 4.740 0.000 0.000 0.251 1085 N C -0.467 175.052 175.510 0.015 0.000 1.031 1085 N CA 0.365 53.415 53.050 -0.000 0.000 0.720 1085 N CB -1.537 36.939 38.487 -0.018 0.000 0.930 1085 N HN 0.036 nan 8.380 nan 0.000 0.543 1086 V N 0.993 120.925 119.914 0.031 0.000 2.509 1086 V HA 0.193 4.313 4.120 0.000 0.000 0.284 1086 V C 1.898 178.018 176.094 0.043 0.000 1.047 1086 V CA -0.442 61.881 62.300 0.039 0.000 0.952 1086 V CB 1.764 33.617 31.823 0.051 0.000 0.988 1086 V HN 0.240 nan 8.190 nan 0.000 0.469 1087 L N 3.431 124.680 121.223 0.043 0.000 2.375 1087 L HA 0.453 4.793 4.340 0.000 0.000 0.215 1087 L C 1.012 177.914 176.870 0.054 0.000 1.108 1087 L CA 0.951 55.816 54.840 0.042 0.000 0.830 1087 L CB 0.098 42.179 42.059 0.037 0.000 0.959 1087 L HN 0.866 nan 8.230 nan 0.000 0.457 1088 G N -0.794 108.048 108.800 0.070 0.000 2.328 1088 G HA2 0.359 4.319 3.960 0.000 0.000 0.295 1088 G HA3 0.359 4.319 3.960 0.000 0.000 0.295 1088 G C -1.704 173.260 174.900 0.106 0.000 1.413 1088 G CA -0.828 44.331 45.100 0.099 0.000 0.817 1088 G HN -0.162 nan 8.290 nan 0.000 0.546 1089 L N 1.238 122.546 121.223 0.142 0.000 2.344 1089 L HA 0.604 4.944 4.340 0.000 0.000 0.272 1089 L C -1.656 175.274 176.870 0.100 0.000 1.035 1089 L CA -1.755 53.139 54.840 0.090 0.000 0.807 1089 L CB 1.925 43.997 42.059 0.020 0.000 1.237 1089 L HN 0.422 nan 8.230 nan 0.000 0.442 1090 P HA 0.304 nan 4.420 nan 0.000 0.279 1090 P C -1.042 176.296 177.300 0.063 0.000 1.252 1090 P CA -0.277 62.866 63.100 0.071 0.000 0.811 1090 P CB 1.595 33.395 31.700 0.166 0.000 1.035 1091 T N 1.816 116.374 114.554 0.007 0.000 3.109 1091 T HA 0.473 4.823 4.350 0.000 0.000 0.311 1091 T C -0.244 174.424 174.700 -0.054 0.000 1.011 1091 T CA -0.307 61.796 62.100 0.006 0.000 1.026 1091 T CB 0.471 69.351 68.868 0.021 0.000 1.047 1091 T HN 0.239 nan 8.240 nan 0.000 0.448 1092 I N 4.151 124.680 120.570 -0.067 0.000 2.389 1092 I HA 0.455 4.625 4.170 0.000 0.000 0.288 1092 I C -0.968 175.005 176.117 -0.239 0.000 0.999 1092 I CA -0.929 60.268 61.300 -0.172 0.000 1.129 1092 I CB 1.468 39.378 38.000 -0.150 0.000 1.288 1092 I HN 0.315 nan 8.210 nan 0.000 0.444 1093 L N 6.479 127.517 121.223 -0.307 0.000 2.331 1093 L HA 0.560 4.900 4.340 0.000 0.000 0.275 1093 L C -0.844 175.711 176.870 -0.526 0.000 1.022 1093 L CA -0.144 54.523 54.840 -0.288 0.000 0.812 1093 L CB 1.033 43.014 42.059 -0.130 0.000 1.257 1093 L HN 0.283 nan 8.230 nan 0.000 0.435 1094 F N 1.591 121.459 119.950 -0.137 0.000 2.529 1094 F HA 0.630 5.157 4.527 0.000 0.000 0.320 1094 F C -0.555 175.045 175.800 -0.333 0.000 1.118 1094 F CA -0.410 57.535 58.000 -0.091 0.000 0.915 1094 F CB 1.412 40.367 39.000 -0.074 0.000 1.161 1094 F HN 0.104 nan 8.300 nan 0.000 0.445 1095 F N 1.094 121.076 119.950 0.053 0.000 2.522 1095 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 1095 F C 0.042 175.789 175.800 -0.090 0.000 1.077 1095 F CA -1.185 56.804 58.000 -0.019 0.000 0.944 1095 F CB 1.303 40.315 39.000 0.019 0.000 1.175 1095 F HN 0.433 nan 8.300 nan 0.000 0.468 1096 D N -0.080 120.356 120.400 0.060 0.000 2.506 1096 D HA 0.321 4.961 4.640 0.000 0.000 0.272 1096 D C 1.356 177.715 176.300 0.098 0.000 1.214 1096 D CA -0.610 53.407 54.000 0.028 0.000 1.067 1096 D CB 0.239 41.090 40.800 0.086 0.000 1.117 1096 D HN 0.608 nan 8.370 nan 0.000 0.578 1097 G N -1.424 107.418 108.800 0.070 0.000 2.586 1097 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 1097 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 1097 G C 0.936 175.875 174.900 0.065 0.000 1.128 1097 G CA 0.326 45.460 45.100 0.057 0.000 0.774 1097 G HN 0.299 nan 8.290 nan 0.000 0.543 1098 Q N -0.493 119.362 119.800 0.091 0.000 2.319 1098 Q HA 0.180 4.520 4.340 0.000 0.000 0.202 1098 Q C 1.739 177.803 176.000 0.107 0.000 0.896 1098 Q CA 0.575 56.431 55.803 0.088 0.000 0.942 1098 Q CB 0.602 29.396 28.738 0.093 0.000 1.083 1098 Q HN 0.511 nan 8.270 nan 0.000 0.510 1099 G N 1.371 110.255 108.800 0.140 0.000 2.143 1099 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 1099 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 1099 G C -0.092 174.995 174.900 0.313 0.000 0.981 1099 G CA 0.015 45.219 45.100 0.174 0.000 0.665 1099 G HN 0.367 nan 8.290 nan 0.000 0.528 1100 Q N 0.350 120.324 119.800 0.289 0.000 2.256 1100 Q HA 0.491 4.831 4.340 0.000 0.000 0.254 1100 Q C 0.161 176.327 176.000 0.278 0.000 0.916 1100 Q CA -0.399 55.568 55.803 0.273 0.000 0.932 1100 Q CB 1.597 30.458 28.738 0.206 0.000 1.207 1100 Q HN 0.457 nan 8.270 nan 0.000 0.426 1101 E N 2.281 122.536 120.200 0.091 0.000 2.343 1101 E HA 0.042 4.393 4.350 0.000 0.000 0.269 1101 E C -0.863 175.788 176.600 0.084 0.000 1.047 1101 E CA -0.256 55.959 56.400 -0.309 0.000 0.874 1101 E CB 0.644 29.971 29.700 -0.621 0.000 1.033 1101 E HN 0.637 nan 8.360 nan 0.000 0.409 1102 H N 5.283 124.253 119.070 -0.167 0.000 2.572 1102 H HA 0.157 4.713 4.556 0.000 0.000 0.248 1102 H C -1.541 173.763 175.328 -0.040 0.000 1.397 1102 H CA -2.029 53.982 56.048 -0.062 0.000 1.319 1102 H CB 0.958 30.707 29.762 -0.023 0.000 1.452 1102 H HN 0.435 nan 8.280 nan 0.000 0.535 1103 P HA -0.239 nan 4.420 nan 0.000 0.217 1103 P C 0.993 178.333 177.300 0.068 0.000 1.151 1103 P CA 1.289 64.407 63.100 0.030 0.000 0.849 1103 P CB 0.444 32.143 31.700 -0.002 0.000 0.787 1104 Q N -0.925 118.914 119.800 0.065 0.000 2.488 1104 Q HA 0.108 4.448 4.340 0.000 0.000 0.211 1104 Q C 1.883 177.952 176.000 0.116 0.000 0.967 1104 Q CA 0.753 56.598 55.803 0.070 0.000 0.926 1104 Q CB -0.223 28.537 28.738 0.037 0.000 0.992 1104 Q HN 0.264 nan 8.270 nan 0.000 0.506 1105 A N 0.471 123.386 122.820 0.159 0.000 2.308 1105 A HA 0.092 4.412 4.320 0.000 0.000 0.217 1105 A C 0.394 178.225 177.584 0.412 0.000 1.216 1105 A CA -0.276 51.895 52.037 0.223 0.000 0.864 1105 A CB 0.217 19.284 19.000 0.113 0.000 0.902 1105 A HN 0.113 nan 8.150 nan 0.000 0.499 1106 R N -0.286 120.393 120.500 0.297 0.000 2.623 1106 R HA 0.284 4.624 4.340 0.000 0.000 0.271 1106 R C -0.902 175.535 176.300 0.228 0.000 1.043 1106 R CA 0.111 56.373 56.100 0.271 0.000 1.083 1106 R CB 0.593 30.971 30.300 0.130 0.000 0.974 1106 R HN 0.092 nan 8.270 nan 0.000 0.436 1107 V N 2.577 122.621 119.914 0.217 0.000 2.347 1107 V HA 0.134 4.254 4.120 0.000 0.000 0.280 1107 V C 0.934 177.103 176.094 0.126 0.000 1.021 1107 V CA -0.235 62.150 62.300 0.141 0.000 0.847 1107 V CB 1.442 33.392 31.823 0.211 0.000 0.990 1107 V HN 1.012 nan 8.190 nan 0.000 0.444 1108 T N 0.385 115.010 114.554 0.119 0.000 3.182 1108 T HA 0.522 4.872 4.350 0.000 0.000 0.277 1108 T C 0.442 175.223 174.700 0.137 0.000 1.013 1108 T CA 0.259 62.426 62.100 0.112 0.000 0.900 1108 T CB 0.348 69.268 68.868 0.086 0.000 1.098 1108 T HN 0.878 nan 8.240 nan 0.000 0.543 1109 G N 0.588 109.496 108.800 0.179 0.000 2.684 1109 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 1109 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 1109 G C -1.578 173.451 174.900 0.215 0.000 1.425 1109 G CA -1.077 44.129 45.100 0.177 0.000 0.822 1109 G HN 0.205 nan 8.290 nan 0.000 0.482 1110 F N 0.815 120.723 119.950 -0.070 0.000 2.518 1110 F HA 0.662 5.189 4.527 -0.000 0.000 0.359 1110 F C 0.352 175.935 175.800 -0.361 0.000 1.118 1110 F CA -0.005 57.706 58.000 -0.480 0.000 1.287 1110 F CB 0.563 39.281 39.000 -0.471 0.000 1.132 1110 F HN 0.195 nan 8.300 nan 0.000 0.587 1111 M N 5.637 124.201 119.600 -1.728 0.000 2.327 1111 M HA 0.205 4.685 4.480 0.000 0.000 0.298 1111 M C -1.057 174.392 176.300 -1.419 0.000 1.065 1111 M CA -1.116 53.582 55.300 -1.002 0.000 0.916 1111 M CB 1.987 34.478 32.600 -0.183 0.000 1.630 1111 M HN 0.619 nan 8.290 nan 0.000 0.442 1112 D N 1.965 121.912 120.400 -0.754 0.000 2.377 1112 D HA 0.304 4.945 4.640 0.000 0.000 0.245 1112 D C 0.983 177.229 176.300 -0.090 0.000 1.196 1112 D CA -0.327 53.465 54.000 -0.347 0.000 0.962 1112 D CB 0.648 41.420 40.800 -0.047 0.000 1.127 1112 D HN 0.639 nan 8.370 nan 0.000 0.471 1113 A N 0.372 123.221 122.820 0.049 0.000 1.917 1113 A HA -0.302 4.018 4.320 0.000 0.000 0.219 1113 A C 2.050 179.729 177.584 0.160 0.000 1.182 1113 A CA 2.276 54.409 52.037 0.160 0.000 0.633 1113 A CB -1.072 18.026 19.000 0.163 0.000 0.819 1113 A HN 0.823 nan 8.150 nan 0.000 0.448 1114 E N -1.118 119.142 120.200 0.099 0.000 2.047 1114 E HA -0.146 4.204 4.350 0.000 0.000 0.191 1114 E C 2.010 178.661 176.600 0.085 0.000 0.987 1114 E CA 1.670 58.118 56.400 0.081 0.000 0.799 1114 E CB -0.137 29.596 29.700 0.054 0.000 0.752 1114 E HN 0.568 nan 8.360 nan 0.000 0.449 1115 T N 0.362 114.961 114.554 0.075 0.000 2.821 1115 T HA -0.123 4.228 4.350 0.000 0.000 0.267 1115 T C 1.362 176.159 174.700 0.163 0.000 1.046 1115 T CA 0.998 63.148 62.100 0.082 0.000 1.139 1115 T CB -0.361 68.527 68.868 0.033 0.000 0.871 1115 T HN 0.193 nan 8.240 nan 0.000 0.454 1116 F N 2.104 122.076 119.950 0.036 0.000 2.146 1116 F HA -0.052 4.475 4.527 0.000 0.000 0.298 1116 F C 2.551 178.447 175.800 0.161 0.000 1.096 1116 F CA 0.828 58.903 58.000 0.125 0.000 1.275 1116 F CB -0.560 38.545 39.000 0.176 0.000 1.008 1116 F HN 0.025 nan 8.300 nan 0.000 0.480 1117 S N 0.275 116.058 115.700 0.138 0.000 2.383 1117 S HA -0.184 4.286 4.470 0.000 0.000 0.229 1117 S C 2.305 176.883 174.600 -0.036 0.000 1.030 1117 S CA 1.089 59.304 58.200 0.026 0.000 1.002 1117 S CB -0.817 62.432 63.200 0.083 0.000 0.829 1117 S HN 0.496 nan 8.310 nan 0.000 0.467 1118 A N 0.695 123.519 122.820 0.007 0.000 1.969 1118 A HA -0.134 4.187 4.320 0.000 0.000 0.218 1118 A C 1.835 179.389 177.584 -0.049 0.000 1.169 1118 A CA 1.871 53.900 52.037 -0.013 0.000 0.635 1118 A CB -0.825 18.186 19.000 0.019 0.000 0.810 1118 A HN 0.623 nan 8.150 nan 0.000 0.445 1119 H N -0.010 118.971 119.070 -0.148 0.000 2.357 1119 H HA 0.017 4.573 4.556 0.000 0.000 0.301 1119 H C 1.730 176.861 175.328 -0.327 0.000 1.082 1119 H CA 1.910 57.833 56.048 -0.208 0.000 1.342 1119 H CB -0.191 29.456 29.762 -0.191 0.000 1.389 1119 H HN 0.374 nan 8.280 nan 0.000 0.511 1120 L N -0.312 120.717 121.223 -0.323 0.000 2.093 1120 L HA -0.128 4.212 4.340 0.000 0.000 0.208 1120 L C 2.623 179.333 176.870 -0.266 0.000 1.085 1120 L CA 1.345 55.967 54.840 -0.363 0.000 0.755 1120 L CB -0.296 41.581 42.059 -0.303 0.000 0.904 1120 L HN 0.287 nan 8.230 nan 0.000 0.435 1121 R N -0.138 120.249 120.500 -0.188 0.000 2.055 1121 R HA -0.065 4.275 4.340 0.000 0.000 0.226 1121 R C 1.773 177.983 176.300 -0.150 0.000 1.135 1121 R CA 1.227 57.246 56.100 -0.136 0.000 0.959 1121 R CB -0.344 29.905 30.300 -0.085 0.000 0.854 1121 R HN 0.310 nan 8.270 nan 0.000 0.431 1122 D N 0.521 120.826 120.400 -0.158 0.000 2.269 1122 D HA -0.058 4.582 4.640 0.000 0.000 0.208 1122 D C 0.777 176.954 176.300 -0.205 0.000 0.963 1122 D CA 1.008 54.919 54.000 -0.148 0.000 0.864 1122 D CB 0.136 40.869 40.800 -0.112 0.000 0.936 1122 D HN 0.158 nan 8.370 nan 0.000 0.505 1123 R N 1.026 121.326 120.500 -0.334 0.000 2.727 1123 R HA 0.125 4.465 4.340 0.000 0.000 0.410 1123 R C -0.227 175.816 176.300 -0.428 0.000 1.101 1123 R CA -0.228 55.632 56.100 -0.400 0.000 1.045 1123 R CB 0.516 30.449 30.300 -0.613 0.000 1.380 1123 R HN 0.238 nan 8.270 nan 0.000 0.587 1124 Q N 0.877 120.490 119.800 -0.311 0.000 2.289 1124 Q HA 0.245 4.586 4.340 0.000 0.000 0.273 1124 Q C -2.073 173.809 176.000 -0.197 0.000 1.029 1124 Q CA -1.340 54.298 55.803 -0.275 0.000 0.896 1124 Q CB 0.106 28.739 28.738 -0.175 0.000 1.182 1124 Q HN -0.122 nan 8.270 nan 0.000 0.385 1125 P HA 0.000 nan 4.420 nan 0.000 0.216 1125 P CA 0.000 62.975 63.100 -0.209 0.000 0.800 1125 P CB 0.000 31.418 31.700 -0.470 0.000 0.726