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 1ftf_1_A DATA FIRST_RESID 1003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGTGISK LGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEE 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 1003 M HA 0.000 nan 4.480 nan 0.000 0.227 1003 M C 0.000 176.345 176.300 0.075 0.000 1.140 1003 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1003 M CB 0.000 32.631 32.600 0.052 0.000 1.302 1004 I N 5.112 125.708 120.570 0.043 0.000 2.474 1004 I HA 0.261 4.437 4.170 0.009 0.000 0.287 1004 I C 0.967 177.098 176.117 0.022 0.000 1.048 1004 I CA -0.323 60.998 61.300 0.034 0.000 1.383 1004 I CB 1.319 39.313 38.000 -0.010 0.000 1.412 1004 I HN 0.664 nan 8.210 nan 0.000 0.531 1005 V N 1.897 121.814 119.914 0.005 0.000 3.252 1005 V HA 0.687 4.813 4.120 0.009 0.000 0.320 1005 V C 0.248 176.270 176.094 -0.120 0.000 1.459 1005 V CA -0.026 62.259 62.300 -0.025 0.000 1.095 1005 V CB -0.018 31.834 31.823 0.048 0.000 0.997 1005 V HN 0.937 nan 8.190 nan 0.000 0.469 1006 G N -0.306 108.420 108.800 -0.123 0.000 2.384 1006 G HA2 0.486 4.452 3.960 0.009 0.000 0.300 1006 G HA3 0.486 4.452 3.960 0.009 0.000 0.300 1006 G C -2.083 172.777 174.900 -0.067 0.000 1.582 1006 G CA -0.426 44.579 45.100 -0.158 0.000 0.875 1006 G HN 0.853 nan 8.290 nan 0.000 0.628 1007 H N -0.673 118.292 119.070 -0.175 0.000 3.026 1007 H HA 0.755 5.317 4.556 0.009 0.000 0.352 1007 H C -0.160 175.093 175.328 -0.126 0.000 1.090 1007 H CA 0.335 56.307 56.048 -0.127 0.000 1.268 1007 H CB 1.857 31.572 29.762 -0.077 0.000 1.816 1007 H HN 1.271 nan 8.280 nan 0.000 0.518 1008 G N 3.972 112.482 108.800 -0.483 0.000 2.706 1008 G HA2 0.573 4.539 3.960 0.009 0.000 0.297 1008 G HA3 0.573 4.539 3.960 0.009 0.000 0.297 1008 G C -1.227 173.439 174.900 -0.390 0.000 1.403 1008 G CA -0.589 44.253 45.100 -0.429 0.000 0.954 1008 G HN 0.808 nan 8.290 nan 0.000 0.500 1009 I N -1.699 118.704 120.570 -0.279 0.000 3.145 1009 I HA 0.885 5.061 4.170 0.009 0.000 0.313 1009 I C -1.782 174.304 176.117 -0.052 0.000 1.122 1009 I CA -1.071 60.150 61.300 -0.133 0.000 0.987 1009 I CB 3.004 40.936 38.000 -0.114 0.000 1.236 1009 I HN 0.483 nan 8.210 nan 0.000 0.453 1010 D N 2.073 122.484 120.400 0.018 0.000 2.769 1010 D HA 0.437 5.083 4.640 0.009 0.000 0.219 1010 D C -2.068 174.308 176.300 0.126 0.000 1.245 1010 D CA -0.319 53.722 54.000 0.069 0.000 0.801 1010 D CB 3.423 44.262 40.800 0.065 0.000 1.598 1010 D HN 0.766 nan 8.370 nan 0.000 0.485 1011 I N 1.924 122.590 120.570 0.159 0.000 2.533 1011 I HA 0.498 4.674 4.170 0.009 0.000 0.290 1011 I C -1.683 174.598 176.117 0.274 0.000 1.056 1011 I CA -0.459 60.948 61.300 0.178 0.000 1.057 1011 I CB 1.995 40.040 38.000 0.076 0.000 1.240 1011 I HN 0.346 nan 8.210 nan 0.000 0.423 1012 E N 5.763 126.155 120.200 0.320 0.000 2.314 1012 E HA 0.359 4.715 4.350 0.009 0.000 0.272 1012 E C -1.576 175.179 176.600 0.258 0.000 0.884 1012 E CA -0.528 56.042 56.400 0.284 0.000 0.753 1012 E CB 1.784 31.651 29.700 0.279 0.000 1.213 1012 E HN 0.547 nan 8.360 nan 0.000 0.432 1013 E N 4.124 124.402 120.200 0.131 0.000 2.259 1013 E HA 0.146 4.501 4.350 0.009 0.000 0.281 1013 E C 0.607 177.125 176.600 -0.136 0.000 1.037 1013 E CA -0.118 56.245 56.400 -0.062 0.000 0.854 1013 E CB 1.001 30.632 29.700 -0.115 0.000 1.051 1013 E HN 0.588 nan 8.360 nan 0.000 0.409 1014 L N 2.369 123.491 121.223 -0.167 0.000 2.131 1014 L HA -0.217 4.129 4.340 0.009 0.000 0.210 1014 L C 2.345 179.119 176.870 -0.161 0.000 1.092 1014 L CA 1.057 55.818 54.840 -0.132 0.000 0.759 1014 L CB -0.471 41.527 42.059 -0.102 0.000 0.903 1014 L HN 0.630 nan 8.230 nan 0.000 0.435 1015 A N -0.095 122.614 122.820 -0.185 0.000 1.908 1015 A HA -0.224 4.102 4.320 0.009 0.000 0.218 1015 A C 2.536 180.008 177.584 -0.186 0.000 1.181 1015 A CA 2.265 54.202 52.037 -0.168 0.000 0.627 1015 A CB -0.642 18.261 19.000 -0.163 0.000 0.818 1015 A HN 0.410 nan 8.150 nan 0.000 0.445 1016 S N -0.082 115.495 115.700 -0.205 0.000 2.368 1016 S HA -0.109 4.367 4.470 0.009 0.000 0.225 1016 S C 1.780 176.165 174.600 -0.358 0.000 1.030 1016 S CA 1.396 59.444 58.200 -0.254 0.000 0.999 1016 S CB -0.336 62.715 63.200 -0.249 0.000 0.844 1016 S HN 0.479 nan 8.310 nan 0.000 0.459 1017 I N 1.716 122.081 120.570 -0.341 0.000 2.252 1017 I HA -0.095 4.081 4.170 0.009 0.000 0.245 1017 I C 2.612 178.559 176.117 -0.282 0.000 1.102 1017 I CA 1.237 62.323 61.300 -0.358 0.000 1.385 1017 I CB -1.214 36.663 38.000 -0.205 0.000 1.064 1017 I HN 0.419 nan 8.210 nan 0.000 0.414 1018 E N 0.921 121.005 120.200 -0.193 0.000 2.106 1018 E HA -0.165 4.190 4.350 0.009 0.000 0.192 1018 E C 2.249 178.735 176.600 -0.190 0.000 0.984 1018 E CA 1.474 57.790 56.400 -0.141 0.000 0.806 1018 E CB 0.212 29.849 29.700 -0.104 0.000 0.750 1018 E HN 0.313 nan 8.360 nan 0.000 0.458 1019 S N 0.442 116.004 115.700 -0.231 0.000 2.368 1019 S HA -0.147 4.329 4.470 0.009 0.000 0.225 1019 S C 2.049 176.438 174.600 -0.351 0.000 1.030 1019 S CA 0.951 59.009 58.200 -0.237 0.000 0.999 1019 S CB -0.268 62.806 63.200 -0.211 0.000 0.844 1019 S HN 0.497 nan 8.310 nan 0.000 0.459 1020 A N 1.157 123.662 122.820 -0.524 0.000 1.902 1020 A HA -0.060 4.265 4.320 0.009 0.000 0.217 1020 A C 2.340 179.493 177.584 -0.717 0.000 1.181 1020 A CA 1.580 53.110 52.037 -0.844 0.000 0.623 1020 A CB -0.886 17.181 19.000 -1.555 0.000 0.818 1020 A HN 0.349 nan 8.150 nan 0.000 0.443 1021 V N -0.514 119.154 119.914 -0.409 0.000 2.307 1021 V HA -0.204 3.921 4.120 0.009 0.000 0.245 1021 V C 2.703 178.712 176.094 -0.142 0.000 1.045 1021 V CA 2.406 64.626 62.300 -0.133 0.000 1.024 1021 V CB -1.269 30.574 31.823 0.033 0.000 0.651 1021 V HN 0.583 nan 8.190 nan 0.000 0.449 1022 T N -0.208 114.249 114.554 -0.161 0.000 2.803 1022 T HA -0.174 4.182 4.350 0.009 0.000 0.269 1022 T C 1.930 176.549 174.700 -0.136 0.000 1.052 1022 T CA 1.466 63.495 62.100 -0.118 0.000 1.136 1022 T CB -0.146 68.657 68.868 -0.109 0.000 0.864 1022 T HN 0.474 nan 8.240 nan 0.000 0.467 1023 R N 0.720 121.072 120.500 -0.248 0.000 2.082 1023 R HA 0.046 4.391 4.340 0.009 0.000 0.218 1023 R C 0.803 177.030 176.300 -0.123 0.000 1.171 1023 R CA 0.860 56.834 56.100 -0.211 0.000 0.914 1023 R CB -0.328 29.770 30.300 -0.338 0.000 0.806 1023 R HN 0.533 nan 8.270 nan 0.000 0.453 1024 H N 0.386 119.449 119.070 -0.011 0.000 2.459 1024 H HA 0.169 4.732 4.556 0.012 0.000 0.332 1024 H C 0.123 175.488 175.328 0.062 0.000 1.094 1024 H CA -0.426 55.637 56.048 0.026 0.000 1.224 1024 H CB 1.647 31.430 29.762 0.036 0.000 1.449 1024 H HN 0.378 nan 8.280 nan 0.000 0.484 1025 E N 3.015 123.294 120.200 0.132 0.000 2.268 1025 E HA -0.090 4.266 4.350 0.009 0.000 0.195 1025 E C 1.675 178.351 176.600 0.127 0.000 0.995 1025 E CA 0.821 57.286 56.400 0.108 0.000 0.836 1025 E CB -0.226 29.524 29.700 0.085 0.000 0.763 1025 E HN 0.948 nan 8.360 nan 0.000 0.491 1026 G N 0.244 109.143 108.800 0.164 0.000 2.625 1026 G HA2 -0.223 3.743 3.960 0.009 0.000 0.214 1026 G HA3 -0.223 3.743 3.960 0.009 0.000 0.214 1026 G C 1.105 176.088 174.900 0.139 0.000 1.132 1026 G CA 0.100 45.276 45.100 0.127 0.000 0.782 1026 G HN 0.289 nan 8.290 nan 0.000 0.538 1027 F N 2.439 122.424 119.950 0.059 0.000 2.031 1027 F HA 0.026 4.558 4.527 0.008 0.000 0.295 1027 F C 2.755 178.472 175.800 -0.139 0.000 1.133 1027 F CA 1.516 59.511 58.000 -0.009 0.000 1.188 1027 F CB -0.597 38.363 39.000 -0.066 0.000 0.974 1027 F HN 0.199 nan 8.300 nan 0.000 0.473 1028 A N 0.456 123.122 122.820 -0.256 0.000 1.917 1028 A HA -0.262 4.064 4.320 0.009 0.000 0.219 1028 A C 2.336 179.658 177.584 -0.438 0.000 1.182 1028 A CA 1.983 53.697 52.037 -0.539 0.000 0.633 1028 A CB -0.889 17.707 19.000 -0.674 0.000 0.819 1028 A HN 0.373 nan 8.150 nan 0.000 0.448 1029 K N -0.332 119.926 120.400 -0.237 0.000 2.103 1029 K HA -0.119 4.207 4.320 0.009 0.000 0.207 1029 K C 2.215 178.716 176.600 -0.165 0.000 1.048 1029 K CA 1.435 57.635 56.287 -0.146 0.000 0.930 1029 K CB -0.278 32.189 32.500 -0.054 0.000 0.716 1029 K HN 0.550 nan 8.250 nan 0.000 0.444 1030 R N -0.143 120.228 120.500 -0.215 0.000 2.073 1030 R HA -0.037 4.309 4.340 0.009 0.000 0.229 1030 R C 2.290 178.416 176.300 -0.290 0.000 1.120 1030 R CA 0.985 56.972 56.100 -0.187 0.000 0.967 1030 R CB -0.186 30.020 30.300 -0.157 0.000 0.862 1030 R HN -0.023 nan 8.270 nan 0.000 0.436 1031 V N 1.520 121.083 119.914 -0.585 0.000 2.488 1031 V HA -0.042 4.084 4.120 0.009 0.000 0.246 1031 V C 1.281 177.175 176.094 -0.334 0.000 1.046 1031 V CA 1.071 62.932 62.300 -0.733 0.000 1.053 1031 V CB -0.169 31.071 31.823 -0.971 0.000 0.679 1031 V HN 0.122 nan 8.190 nan 0.000 0.458 1032 L N 0.371 121.427 121.223 -0.278 0.000 2.331 1032 L HA 0.441 4.786 4.340 0.009 0.000 0.275 1032 L C 0.729 177.551 176.870 -0.080 0.000 1.022 1032 L CA -0.426 54.323 54.840 -0.151 0.000 0.812 1032 L CB 1.702 43.666 42.059 -0.159 0.000 1.257 1032 L HN 0.224 nan 8.230 nan 0.000 0.435 1033 T N -1.310 113.221 114.554 -0.038 0.000 2.732 1033 T HA 0.292 4.648 4.350 0.009 0.000 0.287 1033 T C 1.230 175.924 174.700 -0.009 0.000 0.993 1033 T CA 0.041 62.129 62.100 -0.021 0.000 0.966 1033 T CB 1.126 69.983 68.868 -0.018 0.000 1.047 1033 T HN 0.644 nan 8.240 nan 0.000 0.527 1034 A N 0.213 123.031 122.820 -0.004 0.000 1.877 1034 A HA 0.051 4.377 4.320 0.009 0.000 0.216 1034 A C 2.464 180.055 177.584 0.012 0.000 1.186 1034 A CA 1.492 53.531 52.037 0.004 0.000 0.620 1034 A CB -1.221 17.780 19.000 0.003 0.000 0.822 1034 A HN 0.810 nan 8.150 nan 0.000 0.443 1035 L N -0.802 120.426 121.223 0.008 0.000 2.017 1035 L HA -0.228 4.118 4.340 0.009 0.000 0.208 1035 L C 2.620 179.509 176.870 0.032 0.000 1.073 1035 L CA 1.812 56.659 54.840 0.012 0.000 0.745 1035 L CB -0.629 41.431 42.059 0.002 0.000 0.894 1035 L HN 0.464 nan 8.230 nan 0.000 0.432 1036 E N -0.570 119.663 120.200 0.056 0.000 2.110 1036 E HA -0.224 4.132 4.350 0.009 0.000 0.193 1036 E C 2.302 178.994 176.600 0.153 0.000 0.988 1036 E CA 1.044 57.538 56.400 0.156 0.000 0.804 1036 E CB -0.049 29.734 29.700 0.138 0.000 0.745 1036 E HN 0.346 nan 8.360 nan 0.000 0.458 1037 M N 0.657 120.311 119.600 0.091 0.000 2.213 1037 M HA -0.155 4.330 4.480 0.009 0.000 0.263 1037 M C 1.814 178.173 176.300 0.098 0.000 1.062 1037 M CA 1.461 56.834 55.300 0.122 0.000 1.105 1037 M CB -0.692 31.949 32.600 0.068 0.000 1.385 1037 M HN 0.130 nan 8.290 nan 0.000 0.417 1038 E N -0.426 119.792 120.200 0.030 0.000 2.058 1038 E HA -0.247 4.109 4.350 0.009 0.000 0.194 1038 E C 2.171 178.725 176.600 -0.078 0.000 0.997 1038 E CA 1.386 57.778 56.400 -0.014 0.000 0.801 1038 E CB -0.226 29.463 29.700 -0.017 0.000 0.746 1038 E HN 0.436 nan 8.360 nan 0.000 0.450 1039 R N 0.169 120.578 120.500 -0.150 0.000 2.073 1039 R HA -0.134 4.212 4.340 0.009 0.000 0.229 1039 R C 2.227 178.267 176.300 -0.433 0.000 1.120 1039 R CA 0.972 56.867 56.100 -0.341 0.000 0.967 1039 R CB -0.348 29.626 30.300 -0.544 0.000 0.862 1039 R HN 0.128 nan 8.270 nan 0.000 0.436 1040 F N 1.602 121.243 119.950 -0.517 0.000 2.091 1040 F HA -0.259 4.272 4.527 0.006 0.000 0.299 1040 F C 2.180 177.886 175.800 -0.157 0.000 1.103 1040 F CA 2.363 60.189 58.000 -0.290 0.000 1.228 1040 F CB -0.760 38.224 39.000 -0.026 0.000 0.984 1040 F HN 0.174 nan 8.300 nan 0.000 0.477 1041 T N -3.290 111.150 114.554 -0.189 0.000 3.072 1041 T HA -0.032 4.324 4.350 0.009 0.000 0.266 1041 T C 1.860 176.426 174.700 -0.223 0.000 1.127 1041 T CA 1.097 63.055 62.100 -0.237 0.000 1.107 1041 T CB -0.524 68.316 68.868 -0.046 0.000 0.910 1041 T HN 0.230 nan 8.240 nan 0.000 0.513 1042 S N 0.608 116.181 115.700 -0.212 0.000 2.528 1042 S HA 0.382 4.858 4.470 0.009 0.000 0.219 1042 S C 0.638 175.128 174.600 -0.183 0.000 0.985 1042 S CA -0.198 57.902 58.200 -0.168 0.000 0.914 1042 S CB -0.221 62.895 63.200 -0.141 0.000 0.776 1042 S HN 0.470 nan 8.310 nan 0.000 0.526 1043 L N 1.332 122.403 121.223 -0.254 0.000 2.400 1043 L HA 0.489 4.835 4.340 0.009 0.000 0.264 1043 L C 0.245 176.989 176.870 -0.210 0.000 1.061 1043 L CA -0.683 54.027 54.840 -0.217 0.000 0.799 1043 L CB 0.598 42.521 42.059 -0.226 0.000 1.240 1043 L HN -0.081 nan 8.230 nan 0.000 0.461 1044 K N 0.112 120.425 120.400 -0.145 0.000 2.385 1044 K HA 0.480 4.806 4.320 0.009 0.000 0.248 1044 K C 0.269 176.813 176.600 -0.094 0.000 0.955 1044 K CA -0.004 56.211 56.287 -0.120 0.000 0.816 1044 K CB 1.807 34.257 32.500 -0.083 0.000 1.250 1044 K HN 0.743 nan 8.250 nan 0.000 0.434 1045 G N 2.283 111.033 108.800 -0.084 0.000 2.684 1045 G HA2 -0.432 3.534 3.960 0.009 0.000 0.342 1045 G HA3 -0.432 3.534 3.960 0.009 0.000 0.342 1045 G C 1.013 175.884 174.900 -0.048 0.000 1.316 1045 G CA 1.180 46.244 45.100 -0.059 0.000 0.994 1045 G HN 0.723 nan 8.290 nan 0.000 0.541 1046 R N -0.273 120.207 120.500 -0.032 0.000 2.083 1046 R HA -0.058 4.288 4.340 0.009 0.000 0.237 1046 R C 2.787 179.073 176.300 -0.024 0.000 1.137 1046 R CA 1.692 57.778 56.100 -0.023 0.000 0.951 1046 R CB -0.348 29.945 30.300 -0.011 0.000 0.851 1046 R HN 0.468 nan 8.270 nan 0.000 0.434 1047 R N 0.860 121.345 120.500 -0.025 0.000 2.103 1047 R HA -0.200 4.145 4.340 0.009 0.000 0.242 1047 R C 2.430 178.734 176.300 0.008 0.000 1.142 1047 R CA 1.799 57.889 56.100 -0.017 0.000 0.960 1047 R CB -0.185 30.105 30.300 -0.018 0.000 0.858 1047 R HN 0.320 nan 8.270 nan 0.000 0.439 1048 Q N -0.129 119.645 119.800 -0.044 0.000 2.084 1048 Q HA -0.162 4.183 4.340 0.009 0.000 0.202 1048 Q C 1.740 177.831 176.000 0.151 0.000 0.978 1048 Q CA 1.355 57.106 55.803 -0.088 0.000 0.844 1048 Q CB 0.107 28.659 28.738 -0.309 0.000 0.898 1048 Q HN 0.269 nan 8.270 nan 0.000 0.426 1049 I N 0.940 121.577 120.570 0.112 0.000 2.315 1049 I HA -0.191 3.985 4.170 0.009 0.000 0.248 1049 I C 2.290 178.480 176.117 0.122 0.000 1.117 1049 I CA 1.224 62.620 61.300 0.161 0.000 1.404 1049 I CB -1.258 36.775 38.000 0.056 0.000 1.071 1049 I HN 0.323 nan 8.210 nan 0.000 0.419 1050 E N 0.971 121.198 120.200 0.045 0.000 2.110 1050 E HA -0.289 4.066 4.350 0.009 0.000 0.193 1050 E C 2.301 178.913 176.600 0.020 0.000 0.988 1050 E CA 1.486 57.857 56.400 -0.048 0.000 0.804 1050 E CB -0.673 28.892 29.700 -0.225 0.000 0.745 1050 E HN 0.498 nan 8.360 nan 0.000 0.458 1051 Y N 0.100 120.414 120.300 0.024 0.000 2.145 1051 Y HA -0.176 4.378 4.550 0.005 0.000 0.286 1051 Y C 2.070 178.033 175.900 0.104 0.000 1.145 1051 Y CA 1.921 60.064 58.100 0.071 0.000 1.148 1051 Y CB -0.434 38.099 38.460 0.120 0.000 0.981 1051 Y HN 0.250 nan 8.280 nan 0.000 0.507 1052 L N 0.855 122.235 121.223 0.263 0.000 1.994 1052 L HA -0.077 4.269 4.340 0.009 0.000 0.208 1052 L C 2.460 179.342 176.870 0.021 0.000 1.071 1052 L CA 2.249 57.128 54.840 0.065 0.000 0.745 1052 L CB -1.542 40.552 42.059 0.058 0.000 0.892 1052 L HN 0.257 nan 8.230 nan 0.000 0.431 1053 A N -0.322 122.537 122.820 0.065 0.000 1.917 1053 A HA -0.147 4.179 4.320 0.009 0.000 0.219 1053 A C 2.351 180.018 177.584 0.139 0.000 1.182 1053 A CA 1.860 53.952 52.037 0.091 0.000 0.633 1053 A CB -1.708 17.318 19.000 0.043 0.000 0.819 1053 A HN 0.578 nan 8.150 nan 0.000 0.448 1054 G N -1.045 107.769 108.800 0.023 0.000 2.418 1054 G HA2 -0.203 3.763 3.960 0.009 0.000 0.217 1054 G HA3 -0.203 3.763 3.960 0.009 0.000 0.217 1054 G C 1.690 176.569 174.900 -0.035 0.000 1.158 1054 G CA 1.108 46.209 45.100 0.002 0.000 0.771 1054 G HN 0.447 nan 8.290 nan 0.000 0.545 1055 R N -0.758 119.649 120.500 -0.156 0.000 2.092 1055 R HA 0.003 4.349 4.340 0.009 0.000 0.231 1055 R C 1.959 178.281 176.300 0.036 0.000 1.119 1055 R CA 0.878 56.877 56.100 -0.167 0.000 0.970 1055 R CB -0.849 29.271 30.300 -0.300 0.000 0.864 1055 R HN 0.599 nan 8.270 nan 0.000 0.440 1056 W N 0.248 121.506 121.300 -0.070 0.000 2.354 1056 W HA -0.177 4.491 4.660 0.014 0.000 0.315 1056 W C 2.497 179.107 176.519 0.152 0.000 1.206 1056 W CA 2.079 59.453 57.345 0.047 0.000 1.290 1056 W CB -0.721 28.752 29.460 0.022 0.000 1.152 1056 W HN 0.063 nan 8.180 nan 0.000 0.489 1057 S N -0.045 115.907 115.700 0.420 0.000 2.370 1057 S HA -0.223 4.253 4.470 0.009 0.000 0.226 1057 S C 1.984 176.652 174.600 0.113 0.000 1.033 1057 S CA 1.939 60.301 58.200 0.270 0.000 1.011 1057 S CB -0.887 62.499 63.200 0.311 0.000 0.852 1057 S HN 0.347 nan 8.310 nan 0.000 0.457 1058 A N 1.214 124.103 122.820 0.116 0.000 1.902 1058 A HA -0.089 4.236 4.320 0.009 0.000 0.217 1058 A C 2.118 179.883 177.584 0.302 0.000 1.181 1058 A CA 1.599 53.735 52.037 0.166 0.000 0.623 1058 A CB -0.496 18.503 19.000 -0.000 0.000 0.818 1058 A HN 0.619 nan 8.150 nan 0.000 0.443 1059 K N -0.827 119.682 120.400 0.181 0.000 2.097 1059 K HA -0.127 4.199 4.320 0.009 0.000 0.205 1059 K C 2.054 178.659 176.600 0.008 0.000 1.050 1059 K CA 1.372 57.766 56.287 0.179 0.000 0.938 1059 K CB -0.064 32.519 32.500 0.137 0.000 0.718 1059 K HN 0.449 nan 8.250 nan 0.000 0.442 1060 E N 1.139 121.244 120.200 -0.158 0.000 2.072 1060 E HA -0.118 4.238 4.350 0.009 0.000 0.191 1060 E C 1.807 178.334 176.600 -0.122 0.000 0.985 1060 E CA 1.347 57.576 56.400 -0.285 0.000 0.801 1060 E CB -0.114 29.261 29.700 -0.542 0.000 0.750 1060 E HN 0.291 nan 8.360 nan 0.000 0.452 1061 A N -0.116 122.689 122.820 -0.025 0.000 1.902 1061 A HA -0.152 4.174 4.320 0.009 0.000 0.217 1061 A C 2.171 179.736 177.584 -0.032 0.000 1.181 1061 A CA 1.409 53.438 52.037 -0.013 0.000 0.623 1061 A CB -0.934 18.102 19.000 0.060 0.000 0.818 1061 A HN 0.453 nan 8.150 nan 0.000 0.443 1062 F N 1.441 121.335 119.950 -0.095 0.000 2.102 1062 F HA -0.163 4.369 4.527 0.008 0.000 0.298 1062 F C 2.519 178.178 175.800 -0.236 0.000 1.105 1062 F CA 1.897 59.756 58.000 -0.236 0.000 1.239 1062 F CB -0.390 38.363 39.000 -0.412 0.000 0.991 1062 F HN 0.196 nan 8.300 nan 0.000 0.474 1063 S N 0.311 116.021 115.700 0.017 0.000 2.383 1063 S HA -0.220 4.256 4.470 0.009 0.000 0.229 1063 S C 1.881 176.358 174.600 -0.206 0.000 1.030 1063 S CA 1.595 59.743 58.200 -0.087 0.000 1.002 1063 S CB -0.357 62.779 63.200 -0.106 0.000 0.829 1063 S HN 0.411 nan 8.310 nan 0.000 0.467 1064 K N 1.142 121.423 120.400 -0.198 0.000 2.217 1064 K HA 0.101 4.427 4.320 0.009 0.000 0.202 1064 K C 2.299 178.745 176.600 -0.257 0.000 1.051 1064 K CA 0.899 57.068 56.287 -0.197 0.000 0.952 1064 K CB -0.222 32.176 32.500 -0.170 0.000 0.736 1064 K HN 0.334 nan 8.250 nan 0.000 0.453 1065 A N 1.065 123.670 122.820 -0.359 0.000 1.969 1065 A HA -0.086 4.239 4.320 0.009 0.000 0.218 1065 A C 1.963 179.271 177.584 -0.461 0.000 1.169 1065 A CA 1.179 52.966 52.037 -0.418 0.000 0.635 1065 A CB -0.290 18.376 19.000 -0.557 0.000 0.810 1065 A HN 0.173 nan 8.150 nan 0.000 0.445 1066 M N -1.426 117.858 119.600 -0.527 0.000 2.595 1066 M HA 0.119 4.605 4.480 0.009 0.000 0.248 1066 M C 1.283 177.446 176.300 -0.228 0.000 1.119 1066 M CA 0.872 55.931 55.300 -0.401 0.000 1.079 1066 M CB 0.093 32.470 32.600 -0.372 0.000 1.472 1066 M HN 0.657 nan 8.290 nan 0.000 0.501 1067 G N 1.427 110.105 108.800 -0.204 0.000 2.142 1067 G HA2 -0.207 3.759 3.960 0.009 0.000 0.225 1067 G HA3 -0.207 3.759 3.960 0.009 0.000 0.225 1067 G C 0.106 174.942 174.900 -0.107 0.000 1.015 1067 G CA 0.483 45.502 45.100 -0.135 0.000 0.716 1067 G HN 0.456 nan 8.290 nan 0.000 0.508 1068 T N -1.915 112.569 114.554 -0.117 0.000 2.647 1068 T HA 0.759 5.115 4.350 0.009 0.000 0.295 1068 T C 0.534 175.175 174.700 -0.099 0.000 1.126 1068 T CA 0.785 62.831 62.100 -0.091 0.000 1.040 1068 T CB 1.275 70.097 68.868 -0.076 0.000 1.472 1068 T HN 1.446 nan 8.240 nan 0.000 0.500 1069 G N 0.649 109.395 108.800 -0.089 0.000 2.434 1069 G HA2 0.525 4.491 3.960 0.009 0.000 0.330 1069 G HA3 0.525 4.491 3.960 0.009 0.000 0.330 1069 G C 0.688 175.498 174.900 -0.150 0.000 1.155 1069 G CA -0.555 44.481 45.100 -0.107 0.000 0.917 1069 G HN 0.675 nan 8.290 nan 0.000 0.493 1070 I N 1.411 121.844 120.570 -0.228 0.000 2.454 1070 I HA -0.149 4.026 4.170 0.009 0.000 0.254 1070 I C 2.704 178.611 176.117 -0.350 0.000 1.156 1070 I CA 1.904 62.969 61.300 -0.392 0.000 1.433 1070 I CB -0.046 37.528 38.000 -0.710 0.000 1.082 1070 I HN 0.462 nan 8.210 nan 0.000 0.432 1071 S N 0.452 116.033 115.700 -0.200 0.000 2.474 1071 S HA -0.184 4.292 4.470 0.009 0.000 0.235 1071 S C 1.830 176.378 174.600 -0.085 0.000 0.997 1071 S CA 1.075 59.209 58.200 -0.108 0.000 0.949 1071 S CB -0.495 62.685 63.200 -0.033 0.000 0.766 1071 S HN 0.680 nan 8.310 nan 0.000 0.517 1072 K N 0.251 120.594 120.400 -0.095 0.000 2.244 1072 K HA 0.323 4.649 4.320 0.009 0.000 0.200 1072 K C 1.771 178.330 176.600 -0.068 0.000 1.052 1072 K CA 0.292 56.541 56.287 -0.064 0.000 0.980 1072 K CB -0.420 32.049 32.500 -0.053 0.000 0.838 1072 K HN 0.174 nan 8.250 nan 0.000 0.481 1073 L N 0.869 122.033 121.223 -0.098 0.000 2.049 1073 L HA 0.272 4.617 4.340 0.009 0.000 0.203 1073 L C 0.792 177.599 176.870 -0.105 0.000 1.074 1073 L CA 2.023 56.813 54.840 -0.083 0.000 0.749 1073 L CB -1.572 40.443 42.059 -0.073 0.000 0.907 1073 L HN 0.652 nan 8.230 nan 0.000 0.439 1074 G N -1.679 107.010 108.800 -0.186 0.000 3.067 1074 G HA2 -0.203 3.763 3.960 0.009 0.000 0.686 1074 G HA3 -0.203 3.763 3.960 0.009 0.000 0.686 1074 G C 0.211 175.010 174.900 -0.168 0.000 1.119 1074 G CA -0.271 44.737 45.100 -0.153 0.000 0.790 1074 G HN 0.074 nan 8.290 nan 0.000 0.605 1075 F N 0.527 120.442 119.950 -0.058 0.000 2.161 1075 F HA -0.133 4.400 4.527 0.010 0.000 0.300 1075 F C 2.841 178.596 175.800 -0.076 0.000 1.089 1075 F CA 1.933 59.885 58.000 -0.080 0.000 1.282 1075 F CB 0.049 38.992 39.000 -0.095 0.000 1.010 1075 F HN 0.474 nan 8.300 nan 0.000 0.485 1076 Q N -0.228 119.641 119.800 0.116 0.000 2.436 1076 Q HA -0.155 4.190 4.340 0.009 0.000 0.209 1076 Q C 1.324 177.328 176.000 0.006 0.000 0.965 1076 Q CA 0.854 56.684 55.803 0.044 0.000 0.910 1076 Q CB -0.464 28.293 28.738 0.032 0.000 0.980 1076 Q HN 0.475 nan 8.270 nan 0.000 0.491 1077 D N -0.190 120.201 120.400 -0.014 0.000 2.355 1077 D HA 0.074 4.720 4.640 0.009 0.000 0.218 1077 D C 0.005 176.260 176.300 -0.075 0.000 1.004 1077 D CA 0.222 54.196 54.000 -0.044 0.000 0.880 1077 D CB 0.507 41.273 40.800 -0.056 0.000 0.911 1077 D HN 0.161 nan 8.370 nan 0.000 0.528 1078 L N 0.391 121.579 121.223 -0.059 0.000 2.341 1078 L HA 0.502 4.847 4.340 0.009 0.000 0.267 1078 L C -0.253 176.602 176.870 -0.025 0.000 1.009 1078 L CA -0.698 54.110 54.840 -0.054 0.000 0.819 1078 L CB 2.742 44.780 42.059 -0.036 0.000 1.323 1078 L HN -0.273 nan 8.230 nan 0.000 0.425 1079 E N 1.186 121.359 120.200 -0.044 0.000 2.304 1079 E HA 0.512 4.868 4.350 0.009 0.000 0.277 1079 E C -1.971 174.427 176.600 -0.336 0.000 0.898 1079 E CA -0.555 55.759 56.400 -0.144 0.000 0.764 1079 E CB 2.782 32.418 29.700 -0.107 0.000 1.216 1079 E HN 0.314 nan 8.360 nan 0.000 0.419 1080 V N 5.873 125.538 119.914 -0.416 0.000 2.350 1080 V HA 0.428 4.554 4.120 0.009 0.000 0.285 1080 V C 0.067 175.923 176.094 -0.395 0.000 1.014 1080 V CA -0.486 61.459 62.300 -0.591 0.000 0.831 1080 V CB 0.860 32.291 31.823 -0.654 0.000 1.000 1080 V HN 0.626 nan 8.190 nan 0.000 0.433 1081 L N 3.310 124.210 121.223 -0.538 0.000 2.391 1081 L HA 0.685 5.031 4.340 0.009 0.000 0.266 1081 L C -0.004 176.766 176.870 -0.166 0.000 1.035 1081 L CA -0.941 53.722 54.840 -0.295 0.000 0.877 1081 L CB 1.417 43.309 42.059 -0.279 0.000 1.504 1081 L HN 0.488 nan 8.230 nan 0.000 0.503 1082 N N 1.021 119.796 118.700 0.126 0.000 2.342 1082 N HA 0.237 4.983 4.740 0.009 0.000 0.293 1082 N C -1.245 174.509 175.510 0.406 0.000 1.026 1082 N CA -0.382 52.833 53.050 0.274 0.000 0.857 1082 N CB 1.724 40.313 38.487 0.170 0.000 1.256 1082 N HN 0.661 nan 8.380 nan 0.000 0.484 1083 N N 0.443 119.349 118.700 0.344 0.000 2.322 1083 N HA 0.003 4.749 4.740 0.009 0.000 0.270 1083 N C 0.896 176.422 175.510 0.027 0.000 1.286 1083 N CA -0.461 52.594 53.050 0.009 0.000 0.948 1083 N CB 0.844 39.138 38.487 -0.322 0.000 1.164 1083 N HN 0.530 nan 8.380 nan 0.000 0.551 1084 E N -0.401 119.780 120.200 -0.032 0.000 2.265 1084 E HA -0.164 4.192 4.350 0.009 0.000 0.196 1084 E C 0.947 177.554 176.600 0.011 0.000 0.996 1084 E CA 0.750 57.148 56.400 -0.003 0.000 0.832 1084 E CB -0.036 29.652 29.700 -0.020 0.000 0.756 1084 E HN 0.432 nan 8.360 nan 0.000 0.491 1085 R N 0.032 120.537 120.500 0.009 0.000 2.334 1085 R HA 0.117 4.463 4.340 0.009 0.000 0.220 1085 R C 1.238 177.567 176.300 0.049 0.000 0.917 1085 R CA 0.656 56.772 56.100 0.026 0.000 1.073 1085 R CB 0.400 30.714 30.300 0.024 0.000 1.056 1085 R HN 0.477 nan 8.270 nan 0.000 0.506 1086 G N 0.236 109.073 108.800 0.062 0.000 2.179 1086 G HA2 -0.318 3.648 3.960 0.009 0.000 0.260 1086 G HA3 -0.318 3.648 3.960 0.009 0.000 0.260 1086 G C 0.298 175.263 174.900 0.108 0.000 0.977 1086 G CA 0.308 45.459 45.100 0.084 0.000 0.641 1086 G HN 0.574 nan 8.290 nan 0.000 0.533 1087 A N 1.314 124.202 122.820 0.113 0.000 2.327 1087 A HA 0.755 5.081 4.320 0.009 0.000 0.283 1087 A C -1.418 176.280 177.584 0.190 0.000 1.127 1087 A CA -1.020 51.098 52.037 0.134 0.000 0.810 1087 A CB 0.831 19.905 19.000 0.123 0.000 1.066 1087 A HN 0.235 nan 8.150 nan 0.000 0.492 1088 P HA 0.312 nan 4.420 nan 0.000 0.271 1088 P C -1.303 176.097 177.300 0.166 0.000 1.216 1088 P CA 0.608 63.767 63.100 0.100 0.000 0.776 1088 P CB 0.305 32.011 31.700 0.009 0.000 0.881 1089 Y N -0.553 119.699 120.300 -0.081 0.000 2.624 1089 Y HA 0.587 5.143 4.550 0.009 0.000 0.334 1089 Y C -1.519 174.301 175.900 -0.132 0.000 1.155 1089 Y CA -1.649 56.425 58.100 -0.042 0.000 1.046 1089 Y CB 0.517 38.983 38.460 0.010 0.000 1.316 1089 Y HN 0.024 nan 8.280 nan 0.000 0.457 1090 F N 2.639 122.573 119.950 -0.027 0.000 2.434 1090 F HA 0.257 4.790 4.527 0.011 0.000 0.358 1090 F C 1.386 177.097 175.800 -0.148 0.000 1.136 1090 F CA 0.531 58.438 58.000 -0.154 0.000 1.157 1090 F CB 1.275 40.231 39.000 -0.073 0.000 1.167 1090 F HN 0.731 nan 8.300 nan 0.000 0.539 1091 S N 1.380 116.912 115.700 -0.280 0.000 2.470 1091 S HA 0.083 4.559 4.470 0.009 0.000 0.225 1091 S C 0.436 175.044 174.600 0.013 0.000 1.006 1091 S CA 0.135 58.270 58.200 -0.109 0.000 0.934 1091 S CB 0.095 63.143 63.200 -0.252 0.000 0.778 1091 S HN 0.515 nan 8.310 nan 0.000 0.517 1092 Q N 0.646 120.447 119.800 0.003 0.000 2.285 1092 Q HA 0.811 5.157 4.340 0.009 0.000 0.269 1092 Q C -1.173 174.819 176.000 -0.012 0.000 1.030 1092 Q CA -0.213 55.592 55.803 0.004 0.000 0.788 1092 Q CB 1.978 30.701 28.738 -0.024 0.000 1.266 1092 Q HN 0.430 nan 8.270 nan 0.000 0.438 1093 A N 2.938 125.720 122.820 -0.063 0.000 2.583 1093 A HA 0.578 4.904 4.320 0.009 0.000 0.298 1093 A C -2.602 174.956 177.584 -0.043 0.000 1.055 1093 A CA -0.960 50.936 52.037 -0.236 0.000 0.714 1093 A CB 1.181 19.868 19.000 -0.521 0.000 1.277 1093 A HN 0.478 nan 8.150 nan 0.000 0.406 1094 P HA 0.352 nan 4.420 nan 0.000 0.225 1094 P C -0.942 176.539 177.300 0.302 0.000 1.768 1094 P CA 0.539 63.718 63.100 0.132 0.000 0.943 1094 P CB -0.884 30.884 31.700 0.113 0.000 1.936 1095 F N -0.090 119.915 119.950 0.092 0.000 2.588 1095 F HA 0.284 4.817 4.527 0.010 0.000 0.314 1095 F C 0.759 176.586 175.800 0.045 0.000 1.134 1095 F CA -0.481 57.572 58.000 0.088 0.000 0.961 1095 F CB 1.883 40.976 39.000 0.155 0.000 1.239 1095 F HN -0.315 nan 8.300 nan 0.000 0.448 1096 S N 2.505 117.754 115.700 -0.752 0.000 2.458 1096 S HA 0.171 4.646 4.470 0.009 0.000 0.223 1096 S C 1.059 175.249 174.600 -0.685 0.000 1.019 1096 S CA 0.536 58.401 58.200 -0.559 0.000 0.937 1096 S CB 0.160 63.147 63.200 -0.356 0.000 0.788 1096 S HN 0.831 nan 8.310 nan 0.000 0.511 1097 G N 2.314 110.286 108.800 -1.380 0.000 2.485 1097 G HA2 0.292 4.258 3.960 0.009 0.000 0.260 1097 G HA3 0.292 4.258 3.960 0.009 0.000 0.260 1097 G C -0.433 174.392 174.900 -0.125 0.000 1.459 1097 G CA -0.648 44.084 45.100 -0.612 0.000 1.060 1097 G HN 0.232 nan 8.290 nan 0.000 0.546 1098 K N 0.011 120.494 120.400 0.139 0.000 2.205 1098 K HA 0.390 4.716 4.320 0.009 0.000 0.279 1098 K C -0.839 175.837 176.600 0.126 0.000 1.027 1098 K CA -0.278 56.020 56.287 0.018 0.000 0.932 1098 K CB 1.900 34.298 32.500 -0.170 0.000 1.032 1098 K HN 0.304 nan 8.250 nan 0.000 0.466 1099 I N 2.368 122.930 120.570 -0.014 0.000 2.354 1099 I HA 0.216 4.392 4.170 0.009 0.000 0.286 1099 I C -0.812 175.273 176.117 -0.053 0.000 1.007 1099 I CA -0.810 60.534 61.300 0.073 0.000 1.167 1099 I CB 0.591 38.718 38.000 0.211 0.000 1.320 1099 I HN 0.410 nan 8.210 nan 0.000 0.458 1100 W N 7.788 129.192 121.300 0.173 0.000 2.332 1100 W HA 0.513 5.177 4.660 0.008 0.000 0.306 1100 W C -0.417 176.220 176.519 0.196 0.000 1.149 1100 W CA -0.521 56.921 57.345 0.162 0.000 1.271 1100 W CB 0.949 30.471 29.460 0.104 0.000 1.243 1100 W HN 0.264 nan 8.180 nan 0.000 0.459 1101 L N 3.548 125.012 121.223 0.402 0.000 2.362 1101 L HA 0.818 5.164 4.340 0.009 0.000 0.271 1101 L C -0.527 176.511 176.870 0.280 0.000 1.002 1101 L CA -0.443 54.613 54.840 0.360 0.000 0.818 1101 L CB 2.192 44.497 42.059 0.410 0.000 1.298 1101 L HN 0.188 nan 8.230 nan 0.000 0.420 1102 S N 4.382 120.221 115.700 0.231 0.000 2.546 1102 S HA 0.797 5.272 4.470 0.009 0.000 0.272 1102 S C -1.239 173.452 174.600 0.153 0.000 1.140 1102 S CA -0.535 57.773 58.200 0.179 0.000 0.920 1102 S CB 0.785 64.084 63.200 0.165 0.000 1.083 1102 S HN 0.571 nan 8.310 nan 0.000 0.476 1103 I N 2.524 123.174 120.570 0.134 0.000 2.689 1103 I HA 0.670 4.846 4.170 0.009 0.000 0.299 1103 I C -0.304 175.897 176.117 0.140 0.000 1.059 1103 I CA -0.641 60.739 61.300 0.133 0.000 1.055 1103 I CB 2.316 40.384 38.000 0.114 0.000 1.243 1103 I HN 0.565 nan 8.210 nan 0.000 0.425 1104 S N 3.920 119.711 115.700 0.152 0.000 2.550 1104 S HA 0.627 5.102 4.470 0.009 0.000 0.270 1104 S C -1.526 173.183 174.600 0.181 0.000 1.145 1104 S CA -0.544 57.724 58.200 0.114 0.000 0.852 1104 S CB 1.400 64.633 63.200 0.056 0.000 1.119 1104 S HN 0.846 nan 8.310 nan 0.000 0.465 1105 H N -0.163 118.964 119.070 0.094 0.000 3.008 1105 H HA 0.714 5.266 4.556 -0.008 0.000 0.354 1105 H C -0.751 174.641 175.328 0.107 0.000 1.252 1105 H CA -0.490 55.626 56.048 0.112 0.000 1.117 1105 H CB 1.118 30.941 29.762 0.101 0.000 1.857 1105 H HN 0.746 nan 8.280 nan 0.000 0.547 1106 T N -1.893 112.811 114.554 0.250 0.000 2.718 1106 T HA 0.167 4.523 4.350 0.009 0.000 0.267 1106 T C 0.359 175.202 174.700 0.240 0.000 0.957 1106 T CA -0.603 61.612 62.100 0.191 0.000 1.025 1106 T CB 1.129 70.109 68.868 0.188 0.000 1.355 1106 T HN 0.503 nan 8.240 nan 0.000 0.572 1107 D N 0.101 120.586 120.400 0.142 0.000 2.371 1107 D HA 0.026 4.671 4.640 0.009 0.000 0.221 1107 D C 1.516 177.817 176.300 0.003 0.000 0.986 1107 D CA 0.958 55.007 54.000 0.081 0.000 0.899 1107 D CB 0.253 41.081 40.800 0.048 0.000 0.902 1107 D HN 0.587 nan 8.370 nan 0.000 0.530 1108 Q N -1.461 118.327 119.800 -0.020 0.000 2.342 1108 Q HA 0.198 4.544 4.340 0.009 0.000 0.261 1108 Q C -0.144 175.558 176.000 -0.497 0.000 0.841 1108 Q CA 0.126 55.751 55.803 -0.298 0.000 0.969 1108 Q CB 1.229 29.716 28.738 -0.419 0.000 1.136 1108 Q HN 0.067 nan 8.270 nan 0.000 0.528 1109 F N -0.225 119.767 119.950 0.071 0.000 2.603 1109 F HA 0.616 5.155 4.527 0.021 0.000 0.317 1109 F C -0.709 175.165 175.800 0.123 0.000 1.066 1109 F CA -1.385 56.661 58.000 0.078 0.000 0.941 1109 F CB 2.006 41.047 39.000 0.069 0.000 1.291 1109 F HN -0.303 nan 8.300 nan 0.000 0.472 1110 V N 1.659 121.779 119.914 0.343 0.000 2.656 1110 V HA 0.787 4.913 4.120 0.009 0.000 0.307 1110 V C -0.824 175.418 176.094 0.247 0.000 1.051 1110 V CA -0.191 62.277 62.300 0.280 0.000 0.893 1110 V CB 2.021 33.975 31.823 0.218 0.000 0.999 1110 V HN 0.888 nan 8.190 nan 0.000 0.426 1111 T N 3.627 118.301 114.554 0.199 0.000 2.908 1111 T HA 0.947 5.303 4.350 0.009 0.000 0.290 1111 T C -0.464 174.324 174.700 0.146 0.000 1.034 1111 T CA -0.263 61.929 62.100 0.155 0.000 1.010 1111 T CB 1.900 70.830 68.868 0.104 0.000 1.068 1111 T HN 1.629 nan 8.240 nan 0.000 0.481 1112 A N 0.979 123.878 122.820 0.132 0.000 2.515 1112 A HA 0.847 5.173 4.320 0.009 0.000 0.298 1112 A C -0.487 177.166 177.584 0.115 0.000 1.059 1112 A CA -0.841 51.276 52.037 0.133 0.000 0.698 1112 A CB 1.876 20.963 19.000 0.145 0.000 1.289 1112 A HN 1.137 nan 8.150 nan 0.000 0.404 1113 S N 0.557 116.342 115.700 0.142 0.000 2.547 1113 S HA 0.711 5.186 4.470 0.009 0.000 0.281 1113 S C -1.446 173.275 174.600 0.202 0.000 1.118 1113 S CA -0.385 57.903 58.200 0.146 0.000 0.947 1113 S CB 1.318 64.629 63.200 0.184 0.000 1.053 1113 S HN 1.169 nan 8.310 nan 0.000 0.482 1114 V N 5.782 125.798 119.914 0.170 0.000 2.588 1114 V HA 0.604 4.730 4.120 0.009 0.000 0.304 1114 V C -0.773 175.459 176.094 0.230 0.000 1.042 1114 V CA -0.607 61.808 62.300 0.192 0.000 0.877 1114 V CB 1.762 33.639 31.823 0.089 0.000 0.996 1114 V HN 0.866 nan 8.190 nan 0.000 0.425 1115 I N 5.488 126.203 120.570 0.243 0.000 2.439 1115 I HA 0.438 4.613 4.170 0.009 0.000 0.285 1115 I C -0.673 175.537 176.117 0.155 0.000 1.021 1115 I CA -0.443 60.976 61.300 0.198 0.000 1.091 1115 I CB 1.724 39.834 38.000 0.184 0.000 1.242 1115 I HN 0.321 nan 8.210 nan 0.000 0.439 1116 L N 6.108 127.288 121.223 -0.072 0.000 2.292 1116 L HA 0.503 4.849 4.340 0.009 0.000 0.284 1116 L C 0.021 176.933 176.870 0.070 0.000 1.065 1116 L CA -0.180 54.522 54.840 -0.230 0.000 0.806 1116 L CB 1.117 42.654 42.059 -0.871 0.000 1.175 1116 L HN 0.640 nan 8.230 nan 0.000 0.431 1117 E N 2.297 122.698 120.200 0.335 0.000 2.288 1117 E HA 0.454 4.809 4.350 0.009 0.000 0.268 1117 E C -1.295 175.532 176.600 0.379 0.000 0.885 1117 E CA -0.576 56.035 56.400 0.350 0.000 0.767 1117 E CB 2.494 32.463 29.700 0.447 0.000 1.220 1117 E HN 0.527 nan 8.360 nan 0.000 0.427 1118 E N 0.000 120.350 120.200 0.250 0.000 2.725 1118 E HA 0.000 4.356 4.350 0.009 0.000 0.291 1118 E CA 0.000 56.496 56.400 0.160 0.000 0.976 1118 E CB 0.000 29.787 29.700 0.146 0.000 0.812 1118 E HN 0.000 nan 8.360 nan 0.000 0.440