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 2eke_1_C DATA FIRST_RESID 105 DATA SEQUENCE DPLVPRGSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXEV KPEVKPETHI NLKVSDGSSE IFFKIKKTTP LRRLMEAFAK DATA SEQUENCE RQGKEMDSLR FLYDGIRIQA DQTPEDLDME DNDIIEAHRE Q 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 105 D HA 0.000 nan 4.640 nan 0.000 0.175 105 D C 0.000 176.300 176.300 0.000 0.000 2.045 105 D CA 0.000 54.000 54.000 0.000 0.000 0.868 105 D CB 0.000 40.800 40.800 0.000 0.000 0.688 106 P HA 0.390 nan 4.420 nan 0.000 0.275 106 P C -0.342 176.958 177.300 0.000 0.000 1.228 106 P CA -0.434 62.666 63.100 0.000 0.000 0.786 106 P CB 0.563 32.263 31.700 0.000 0.000 0.927 107 L N 1.126 122.349 121.223 -0.000 0.000 2.417 107 L HA 0.246 4.586 4.340 -0.000 0.000 0.268 107 L C 0.378 177.248 176.870 0.000 0.000 1.158 107 L CA -0.676 54.164 54.840 -0.000 0.000 0.819 107 L CB 0.890 42.949 42.059 -0.000 0.000 1.112 107 L HN 0.168 nan 8.230 nan 0.000 0.458 108 V N 5.602 125.516 119.914 0.000 0.000 2.288 108 V HA 0.336 4.456 4.120 -0.000 0.000 0.266 108 V C -1.812 174.282 176.094 0.000 0.000 1.048 108 V CA -1.509 60.791 62.300 0.000 0.000 0.842 108 V CB 0.822 32.645 31.823 0.000 0.000 1.064 108 V HN 0.597 nan 8.190 nan 0.000 0.472 109 P HA 0.389 nan 4.420 nan 0.000 0.282 109 P C -1.042 176.258 177.300 0.000 0.000 1.262 109 P CA -0.353 62.747 63.100 0.000 0.000 0.773 109 P CB 0.739 32.439 31.700 0.000 0.000 0.879 110 R N 1.943 122.443 120.500 0.000 0.000 2.320 110 R HA 0.660 5.000 4.340 -0.000 0.000 0.319 110 R C 0.584 176.884 176.300 0.000 0.000 0.969 110 R CA -0.303 55.797 56.100 0.000 0.000 0.857 110 R CB 1.698 31.998 30.300 0.000 0.000 1.160 110 R HN 0.596 nan 8.270 nan 0.000 0.491 111 G N 0.209 109.009 108.800 0.000 0.000 2.735 111 G HA2 0.705 4.665 3.960 -0.000 0.000 0.301 111 G HA3 0.705 4.665 3.960 -0.000 0.000 0.301 111 G C -0.829 174.071 174.900 0.000 0.000 1.279 111 G CA -0.447 44.653 45.100 0.000 0.000 1.019 111 G HN 0.456 nan 8.290 nan 0.000 0.497 1014 V N 1.909 121.823 119.914 0.001 0.000 2.385 1014 V HA 0.453 4.572 4.120 -0.000 0.000 0.269 1014 V C 0.829 176.924 176.094 0.001 0.000 1.043 1014 V CA -0.378 61.922 62.300 0.001 0.000 0.906 1014 V CB 0.513 32.336 31.823 0.000 0.000 0.995 1014 V HN 0.708 nan 8.190 nan 0.000 0.467 1015 K N 7.340 127.741 120.400 0.001 0.000 2.436 1015 K HA 0.355 4.675 4.320 -0.000 0.000 0.275 1015 K C -1.678 174.923 176.600 0.002 0.000 0.999 1015 K CA -1.118 55.170 56.287 0.002 0.000 0.980 1015 K CB -0.620 31.882 32.500 0.002 0.000 0.919 1015 K HN 0.725 nan 8.250 nan 0.000 0.484 1016 P HA 0.029 nan 4.420 nan 0.000 0.265 1016 P C -0.544 176.757 177.300 0.003 0.000 1.193 1016 P CA -0.153 62.949 63.100 0.002 0.000 0.765 1016 P CB 0.572 32.273 31.700 0.003 0.000 0.823 1017 E N 1.801 122.002 120.200 0.002 0.000 2.351 1017 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 1017 E C 0.245 176.848 176.600 0.004 0.000 1.031 1017 E CA -0.574 55.827 56.400 0.002 0.000 0.911 1017 E CB 0.399 30.100 29.700 0.001 0.000 0.986 1017 E HN 0.451 nan 8.360 nan 0.000 0.446 1018 V N 2.737 122.654 119.914 0.005 0.000 3.032 1018 V HA 0.266 4.385 4.120 -0.000 0.000 0.307 1018 V C 0.593 176.692 176.094 0.009 0.000 1.097 1018 V CA 0.916 63.221 62.300 0.007 0.000 1.191 1018 V CB 0.084 31.912 31.823 0.008 0.000 0.964 1018 V HN 0.751 nan 8.190 nan 0.000 0.494 1019 K N 5.402 125.809 120.400 0.012 0.000 2.262 1019 K HA 0.629 4.949 4.320 -0.000 0.000 0.282 1019 K C -2.175 174.438 176.600 0.021 0.000 1.066 1019 K CA -1.380 54.916 56.287 0.015 0.000 0.901 1019 K CB 0.159 32.668 32.500 0.015 0.000 1.089 1019 K HN 0.867 nan 8.250 nan 0.000 0.476 1020 P HA 0.095 nan 4.420 nan 0.000 0.266 1020 P C -0.247 177.083 177.300 0.051 0.000 1.215 1020 P CA -0.113 63.011 63.100 0.039 0.000 0.763 1020 P CB 0.876 32.600 31.700 0.040 0.000 0.806 1021 E N 1.400 121.629 120.200 0.047 0.000 2.394 1021 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 1021 E C 1.104 177.734 176.600 0.050 0.000 1.044 1021 E CA 0.321 56.746 56.400 0.043 0.000 0.939 1021 E CB -0.036 29.679 29.700 0.026 0.000 1.089 1021 E HN 0.573 nan 8.360 nan 0.000 0.456 1022 T N -2.363 112.249 114.554 0.096 0.000 2.939 1022 T HA -0.032 4.318 4.350 -0.000 0.000 0.254 1022 T C 0.788 175.513 174.700 0.042 0.000 1.041 1022 T CA 0.672 62.834 62.100 0.103 0.000 1.142 1022 T CB 0.006 69.006 68.868 0.219 0.000 0.874 1022 T HN 0.070 nan 8.240 nan 0.000 0.452 1023 H N 0.783 119.859 119.070 0.010 0.000 2.710 1023 H HA 0.793 5.349 4.556 -0.000 0.000 0.361 1023 H C -0.172 175.170 175.328 0.022 0.000 1.175 1023 H CA -1.211 54.846 56.048 0.015 0.000 1.206 1023 H CB 1.595 31.370 29.762 0.022 0.000 1.750 1023 H HN 0.550 nan 8.280 nan 0.000 0.553 1024 I N -1.661 118.998 120.570 0.148 0.000 3.095 1024 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 1024 I C -1.120 175.075 176.117 0.130 0.000 1.196 1024 I CA -1.127 60.237 61.300 0.107 0.000 0.985 1024 I CB 2.633 40.666 38.000 0.055 0.000 1.250 1024 I HN 0.310 nan 8.210 nan 0.000 0.446 1025 N N 3.667 122.452 118.700 0.141 0.000 2.430 1025 N HA 0.645 5.385 4.740 -0.000 0.000 0.292 1025 N C -1.358 174.268 175.510 0.192 0.000 1.051 1025 N CA -0.407 52.765 53.050 0.204 0.000 0.917 1025 N CB 2.451 41.084 38.487 0.243 0.000 1.164 1025 N HN 0.492 nan 8.380 nan 0.000 0.484 1026 L N 1.237 122.576 121.223 0.194 0.000 2.386 1026 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 1026 L C 0.079 176.933 176.870 -0.027 0.000 0.993 1026 L CA -0.775 54.112 54.840 0.079 0.000 0.819 1026 L CB 2.439 44.513 42.059 0.026 0.000 1.294 1026 L HN 0.284 nan 8.230 nan 0.000 0.414 1027 K N 2.419 122.670 120.400 -0.247 0.000 2.240 1027 K HA 0.573 4.893 4.320 -0.000 0.000 0.271 1027 K C -1.358 175.100 176.600 -0.238 0.000 1.018 1027 K CA -0.494 55.435 56.287 -0.595 0.000 0.874 1027 K CB 1.466 33.446 32.500 -0.866 0.000 1.098 1027 K HN 0.366 nan 8.250 nan 0.000 0.458 1028 V N 3.078 122.928 119.914 -0.106 0.000 2.370 1028 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 1028 V C -0.308 175.743 176.094 -0.072 0.000 1.023 1028 V CA -0.661 61.570 62.300 -0.116 0.000 0.857 1028 V CB 1.257 32.992 31.823 -0.147 0.000 0.985 1028 V HN 0.804 nan 8.190 nan 0.000 0.443 1029 S N 2.221 117.839 115.700 -0.136 0.000 2.542 1029 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 1029 S C -0.237 174.315 174.600 -0.081 0.000 1.089 1029 S CA -0.538 57.649 58.200 -0.023 0.000 0.961 1029 S CB 1.802 64.982 63.200 -0.033 0.000 1.062 1029 S HN 0.932 nan 8.310 nan 0.000 0.483 1030 D N 1.386 121.824 120.400 0.064 0.000 2.513 1030 D HA 0.308 4.948 4.640 -0.000 0.000 0.222 1030 D C 1.177 177.454 176.300 -0.038 0.000 1.210 1030 D CA 0.429 54.416 54.000 -0.022 0.000 0.825 1030 D CB -0.053 40.852 40.800 0.176 0.000 1.037 1030 D HN 0.964 nan 8.370 nan 0.000 0.506 1031 G N 0.450 109.240 108.800 -0.016 0.000 2.268 1031 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.240 1031 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.240 1031 G C 1.211 176.124 174.900 0.021 0.000 1.010 1031 G CA 0.697 45.796 45.100 -0.002 0.000 0.618 1031 G HN 0.741 nan 8.290 nan 0.000 0.516 1032 S N -1.411 114.310 115.700 0.035 0.000 2.539 1032 S HA 0.623 5.092 4.470 -0.000 0.000 0.226 1032 S C 0.652 175.279 174.600 0.044 0.000 1.054 1032 S CA 1.134 59.353 58.200 0.033 0.000 0.910 1032 S CB 0.764 63.978 63.200 0.023 0.000 0.818 1032 S HN 1.008 nan 8.310 nan 0.000 0.490 1033 S N 1.873 117.617 115.700 0.073 0.000 2.540 1033 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 1033 S C -1.527 173.161 174.600 0.147 0.000 1.123 1033 S CA -0.956 57.297 58.200 0.089 0.000 0.907 1033 S CB 1.871 65.104 63.200 0.055 0.000 1.081 1033 S HN 0.559 nan 8.310 nan 0.000 0.476 1034 E N 2.100 122.375 120.200 0.124 0.000 2.185 1034 E HA 0.623 4.973 4.350 -0.000 0.000 0.261 1034 E C -1.224 175.452 176.600 0.126 0.000 0.879 1034 E CA -0.675 55.788 56.400 0.105 0.000 0.756 1034 E CB 1.141 30.864 29.700 0.038 0.000 1.152 1034 E HN 0.468 nan 8.360 nan 0.000 0.416 1035 I N 3.112 123.777 120.570 0.158 0.000 2.406 1035 I HA 0.358 4.527 4.170 -0.000 0.000 0.290 1035 I C -0.730 175.384 176.117 -0.004 0.000 0.999 1035 I CA -1.017 60.351 61.300 0.113 0.000 1.124 1035 I CB 0.877 38.986 38.000 0.181 0.000 1.289 1035 I HN 0.453 nan 8.210 nan 0.000 0.441 1036 F N 5.347 125.229 119.950 -0.115 0.000 2.385 1036 F HA 0.557 5.084 4.527 -0.000 0.000 0.336 1036 F C -0.238 175.404 175.800 -0.264 0.000 1.100 1036 F CA -0.136 57.834 58.000 -0.051 0.000 1.116 1036 F CB 0.967 39.951 39.000 -0.026 0.000 1.166 1036 F HN 0.164 nan 8.300 nan 0.000 0.511 1037 F N 1.184 121.259 119.950 0.208 0.000 2.576 1037 F HA 0.459 4.986 4.527 -0.000 0.000 0.313 1037 F C -0.409 175.467 175.800 0.127 0.000 1.078 1037 F CA -1.183 56.899 58.000 0.136 0.000 0.921 1037 F CB 2.127 41.173 39.000 0.076 0.000 1.232 1037 F HN 0.189 nan 8.300 nan 0.000 0.459 1038 K N 4.443 125.019 120.400 0.293 0.000 2.394 1038 K HA 0.738 5.058 4.320 -0.000 0.000 0.260 1038 K C -1.283 175.456 176.600 0.233 0.000 0.967 1038 K CA -0.400 56.019 56.287 0.221 0.000 0.855 1038 K CB 0.959 33.549 32.500 0.150 0.000 1.101 1038 K HN 0.703 nan 8.250 nan 0.000 0.433 1039 I N -0.513 120.173 120.570 0.192 0.000 2.934 1039 I HA 0.492 4.661 4.170 -0.000 0.000 0.306 1039 I C -0.998 175.099 176.117 -0.034 0.000 1.110 1039 I CA -1.271 60.099 61.300 0.116 0.000 1.019 1039 I CB 1.923 39.933 38.000 0.016 0.000 1.227 1039 I HN 0.387 nan 8.210 nan 0.000 0.434 1040 K N 2.694 122.923 120.400 -0.283 0.000 2.350 1040 K HA 0.209 4.529 4.320 -0.000 0.000 0.279 1040 K C 0.537 176.971 176.600 -0.277 0.000 1.027 1040 K CA -0.225 55.688 56.287 -0.624 0.000 0.969 1040 K CB 1.042 33.190 32.500 -0.585 0.000 0.954 1040 K HN 0.683 nan 8.250 nan 0.000 0.474 1041 K N 0.676 120.942 120.400 -0.224 0.000 2.281 1041 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 1041 K C 1.237 177.767 176.600 -0.116 0.000 1.046 1041 K CA 1.883 58.093 56.287 -0.128 0.000 0.938 1041 K CB -0.012 32.437 32.500 -0.085 0.000 0.737 1041 K HN 0.716 nan 8.250 nan 0.000 0.458 1042 T N -2.170 112.308 114.554 -0.127 0.000 3.145 1042 T HA 0.098 4.448 4.350 -0.000 0.000 0.255 1042 T C 0.408 175.052 174.700 -0.094 0.000 1.039 1042 T CA -0.466 61.577 62.100 -0.095 0.000 0.928 1042 T CB 0.291 69.113 68.868 -0.078 0.000 1.029 1042 T HN -0.194 nan 8.240 nan 0.000 0.554 1043 T N 4.291 118.779 114.554 -0.112 0.000 2.829 1043 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 1043 T C -2.706 171.934 174.700 -0.100 0.000 0.990 1043 T CA -1.369 60.672 62.100 -0.098 0.000 1.028 1043 T CB 1.486 70.294 68.868 -0.100 0.000 0.951 1043 T HN 0.034 nan 8.240 nan 0.000 0.460 1044 P HA 0.157 nan 4.420 nan 0.000 0.267 1044 P C 0.590 177.811 177.300 -0.132 0.000 1.200 1044 P CA -0.123 62.917 63.100 -0.100 0.000 0.772 1044 P CB 0.485 32.136 31.700 -0.082 0.000 0.855 1045 L N 1.873 123.000 121.223 -0.160 0.000 2.551 1045 L HA -0.055 4.284 4.340 -0.000 0.000 0.228 1045 L C 2.502 179.215 176.870 -0.262 0.000 1.153 1045 L CA 0.689 55.395 54.840 -0.225 0.000 0.851 1045 L CB -0.508 41.403 42.059 -0.247 0.000 0.959 1045 L HN 0.457 nan 8.230 nan 0.000 0.451 1046 R N 0.809 121.193 120.500 -0.194 0.000 2.112 1046 R HA -0.245 4.094 4.340 -0.000 0.000 0.242 1046 R C 2.416 178.600 176.300 -0.192 0.000 1.137 1046 R CA 2.012 58.005 56.100 -0.179 0.000 0.944 1046 R CB -0.125 30.109 30.300 -0.110 0.000 0.857 1046 R HN 0.302 nan 8.270 nan 0.000 0.435 1047 R N 0.206 120.613 120.500 -0.156 0.000 2.091 1047 R HA -0.183 4.156 4.340 -0.000 0.000 0.238 1047 R C 2.516 178.690 176.300 -0.212 0.000 1.136 1047 R CA 1.731 57.752 56.100 -0.132 0.000 0.959 1047 R CB -0.618 29.632 30.300 -0.083 0.000 0.856 1047 R HN 0.308 nan 8.270 nan 0.000 0.437 1048 L N 0.705 121.727 121.223 -0.335 0.000 2.017 1048 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 1048 L C 2.310 178.803 176.870 -0.630 0.000 1.073 1048 L CA 1.657 56.121 54.840 -0.628 0.000 0.745 1048 L CB -0.155 41.521 42.059 -0.639 0.000 0.894 1048 L HN 0.149 nan 8.230 nan 0.000 0.432 1049 M N -0.653 118.589 119.600 -0.596 0.000 2.108 1049 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 1049 M C 2.141 178.291 176.300 -0.249 0.000 1.066 1049 M CA 2.051 56.893 55.300 -0.763 0.000 1.107 1049 M CB -0.480 31.568 32.600 -0.921 0.000 1.356 1049 M HN 0.295 nan 8.290 nan 0.000 0.406 1050 E N 0.282 120.391 120.200 -0.152 0.000 2.072 1050 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 1050 E C 2.162 178.793 176.600 0.051 0.000 0.985 1050 E CA 1.225 57.617 56.400 -0.013 0.000 0.801 1050 E CB -0.207 29.479 29.700 -0.024 0.000 0.750 1050 E HN 0.526 nan 8.360 nan 0.000 0.452 1051 A N 0.995 123.836 122.820 0.035 0.000 1.933 1051 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 1051 A C 1.952 179.702 177.584 0.278 0.000 1.175 1051 A CA 1.046 53.180 52.037 0.161 0.000 0.628 1051 A CB -0.648 18.510 19.000 0.264 0.000 0.814 1051 A HN 0.319 nan 8.150 nan 0.000 0.444 1052 F N 0.814 120.845 119.950 0.135 0.000 2.113 1052 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 1052 F C 2.530 178.456 175.800 0.209 0.000 1.103 1052 F CA 1.121 59.287 58.000 0.277 0.000 1.248 1052 F CB -0.466 38.677 39.000 0.238 0.000 0.999 1052 F HN 0.252 nan 8.300 nan 0.000 0.475 1053 A N 1.396 124.420 122.820 0.340 0.000 1.873 1053 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 1053 A C 2.234 179.846 177.584 0.048 0.000 1.193 1053 A CA 2.509 54.677 52.037 0.219 0.000 0.629 1053 A CB -1.051 18.104 19.000 0.258 0.000 0.826 1053 A HN 0.607 nan 8.150 nan 0.000 0.447 1054 K N -0.952 119.480 120.400 0.053 0.000 2.211 1054 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 1054 K C 1.986 178.575 176.600 -0.020 0.000 1.050 1054 K CA 1.437 57.736 56.287 0.020 0.000 0.945 1054 K CB -0.183 32.337 32.500 0.034 0.000 0.732 1054 K HN 0.242 nan 8.250 nan 0.000 0.451 1055 R N 1.281 121.756 120.500 -0.042 0.000 2.115 1055 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 1055 R C 1.750 177.959 176.300 -0.151 0.000 1.111 1055 R CA 1.517 57.568 56.100 -0.082 0.000 0.976 1055 R CB -0.163 30.090 30.300 -0.079 0.000 0.870 1055 R HN 0.295 nan 8.270 nan 0.000 0.445 1056 Q N -0.364 119.293 119.800 -0.239 0.000 2.403 1056 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 1056 Q C 0.365 176.302 176.000 -0.106 0.000 0.932 1056 Q CA 0.816 56.482 55.803 -0.228 0.000 0.945 1056 Q CB 0.501 29.017 28.738 -0.369 0.000 1.045 1056 Q HN 0.557 nan 8.270 nan 0.000 0.511 1057 G N 1.841 110.601 108.800 -0.067 0.000 2.324 1057 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 1057 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 1057 G C -0.361 174.532 174.900 -0.012 0.000 1.079 1057 G CA 0.443 45.526 45.100 -0.029 0.000 1.026 1057 G HN 0.225 nan 8.290 nan 0.000 0.506 1058 K N -0.546 119.857 120.400 0.005 0.000 2.512 1058 K HA 0.480 4.800 4.320 -0.000 0.000 0.263 1058 K C -0.535 176.098 176.600 0.054 0.000 0.966 1058 K CA -1.136 55.168 56.287 0.028 0.000 0.851 1058 K CB 1.706 34.227 32.500 0.035 0.000 1.395 1058 K HN 0.077 nan 8.250 nan 0.000 0.440 1059 E N 2.022 122.254 120.200 0.053 0.000 2.331 1059 E HA 0.081 4.430 4.350 -0.000 0.000 0.272 1059 E C 0.961 177.618 176.600 0.095 0.000 1.036 1059 E CA -0.108 56.329 56.400 0.062 0.000 0.864 1059 E CB 0.872 30.599 29.700 0.045 0.000 1.035 1059 E HN 0.509 nan 8.360 nan 0.000 0.408 1060 M N 2.182 121.848 119.600 0.110 0.000 2.088 1060 M HA -0.216 4.263 4.480 -0.000 0.000 0.256 1060 M C 1.376 177.762 176.300 0.143 0.000 1.071 1060 M CA 1.843 57.237 55.300 0.156 0.000 1.097 1060 M CB -0.887 31.779 32.600 0.110 0.000 1.315 1060 M HN 0.547 nan 8.290 nan 0.000 0.406 1061 D N -1.173 119.282 120.400 0.090 0.000 2.351 1061 D HA -0.101 4.538 4.640 -0.000 0.000 0.216 1061 D C 1.420 177.754 176.300 0.056 0.000 0.968 1061 D CA 1.454 55.495 54.000 0.069 0.000 0.899 1061 D CB -0.481 40.348 40.800 0.047 0.000 0.907 1061 D HN 0.456 nan 8.370 nan 0.000 0.514 1062 S N -0.654 115.080 115.700 0.056 0.000 2.575 1062 S HA 0.217 4.687 4.470 -0.000 0.000 0.215 1062 S C 0.706 175.315 174.600 0.014 0.000 0.966 1062 S CA -0.620 57.600 58.200 0.034 0.000 0.911 1062 S CB -0.094 63.125 63.200 0.032 0.000 0.780 1062 S HN 0.182 nan 8.310 nan 0.000 0.514 1063 L N 1.970 123.202 121.223 0.016 0.000 2.370 1063 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 1063 L C -0.340 176.450 176.870 -0.133 0.000 1.002 1063 L CA -1.117 53.656 54.840 -0.111 0.000 0.818 1063 L CB 2.199 44.133 42.059 -0.210 0.000 1.325 1063 L HN 0.226 nan 8.230 nan 0.000 0.418 1064 R N 1.143 121.492 120.500 -0.252 0.000 2.534 1064 R HA 0.653 4.993 4.340 -0.000 0.000 0.301 1064 R C -1.858 174.259 176.300 -0.305 0.000 0.961 1064 R CA -0.592 55.438 56.100 -0.116 0.000 0.871 1064 R CB 1.477 31.766 30.300 -0.018 0.000 1.170 1064 R HN 0.205 nan 8.270 nan 0.000 0.446 1065 F N 3.342 123.293 119.950 0.002 0.000 2.411 1065 F HA 0.457 4.984 4.527 -0.001 0.000 0.352 1065 F C -0.059 175.751 175.800 0.017 0.000 1.123 1065 F CA -0.835 57.146 58.000 -0.030 0.000 1.044 1065 F CB 1.564 40.507 39.000 -0.096 0.000 1.135 1065 F HN 0.207 nan 8.300 nan 0.000 0.461 1066 L N 3.713 125.039 121.223 0.172 0.000 2.346 1066 L HA 0.445 4.785 4.340 -0.000 0.000 0.274 1066 L C -1.386 175.602 176.870 0.196 0.000 1.007 1066 L CA -1.221 53.713 54.840 0.157 0.000 0.818 1066 L CB 2.001 44.133 42.059 0.120 0.000 1.284 1066 L HN 0.489 nan 8.230 nan 0.000 0.424 1067 Y N 2.707 123.024 120.300 0.029 0.000 2.338 1067 Y HA 0.247 4.797 4.550 -0.000 0.000 0.328 1067 Y C -0.072 175.833 175.900 0.008 0.000 0.965 1067 Y CA -1.132 56.975 58.100 0.012 0.000 1.208 1067 Y CB 0.610 39.071 38.460 0.002 0.000 1.132 1067 Y HN 0.692 nan 8.280 nan 0.000 0.469 1068 D N 4.751 124.947 120.400 -0.339 0.000 2.708 1068 D HA -0.194 4.445 4.640 -0.000 0.000 0.236 1068 D C 1.249 177.456 176.300 -0.154 0.000 1.146 1068 D CA 1.871 55.678 54.000 -0.321 0.000 0.662 1068 D CB -1.112 39.376 40.800 -0.520 0.000 1.059 1068 D HN 1.234 nan 8.370 nan 0.000 0.428 1069 G N -1.249 107.508 108.800 -0.071 0.000 2.205 1069 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.261 1069 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.261 1069 G C 0.308 175.194 174.900 -0.023 0.000 0.980 1069 G CA 0.379 45.452 45.100 -0.045 0.000 0.632 1069 G HN 0.472 nan 8.290 nan 0.000 0.533 1070 I N 1.083 121.652 120.570 -0.003 0.000 2.336 1070 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 1070 I C 0.996 177.153 176.117 0.068 0.000 0.991 1070 I CA -1.318 59.998 61.300 0.027 0.000 1.227 1070 I CB 1.333 39.354 38.000 0.034 0.000 1.366 1070 I HN 0.248 nan 8.210 nan 0.000 0.466 1071 R N 5.818 126.350 120.500 0.053 0.000 2.522 1071 R HA 0.287 4.627 4.340 -0.000 0.000 0.284 1071 R C -0.565 175.784 176.300 0.082 0.000 1.032 1071 R CA -0.075 56.068 56.100 0.072 0.000 1.049 1071 R CB 0.431 30.761 30.300 0.051 0.000 0.956 1071 R HN 0.515 nan 8.270 nan 0.000 0.422 1072 I N 4.128 124.761 120.570 0.104 0.000 2.440 1072 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 1072 I C 0.146 176.290 176.117 0.044 0.000 0.995 1072 I CA -0.337 61.003 61.300 0.068 0.000 1.306 1072 I CB 1.712 39.743 38.000 0.051 0.000 1.407 1072 I HN 0.527 nan 8.210 nan 0.000 0.501 1073 Q N 4.231 124.037 119.800 0.010 0.000 2.303 1073 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 1073 Q C 0.917 176.895 176.000 -0.037 0.000 0.941 1073 Q CA -0.485 55.317 55.803 -0.002 0.000 0.931 1073 Q CB 1.859 30.596 28.738 -0.002 0.000 1.215 1073 Q HN 0.851 nan 8.270 nan 0.000 0.437 1074 A N 3.390 126.184 122.820 -0.045 0.000 2.054 1074 A HA -0.269 4.051 4.320 -0.000 0.000 0.223 1074 A C 1.391 178.925 177.584 -0.083 0.000 1.169 1074 A CA 2.261 54.246 52.037 -0.086 0.000 0.655 1074 A CB -0.348 18.611 19.000 -0.069 0.000 0.812 1074 A HN 0.913 nan 8.150 nan 0.000 0.462 1075 D N -0.856 119.510 120.400 -0.057 0.000 2.349 1075 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 1075 D C 0.575 176.841 176.300 -0.058 0.000 1.016 1075 D CA 0.052 54.020 54.000 -0.053 0.000 0.870 1075 D CB -0.294 40.484 40.800 -0.036 0.000 0.917 1075 D HN 0.620 nan 8.370 nan 0.000 0.524 1076 Q N 1.056 120.819 119.800 -0.063 0.000 2.354 1076 Q HA 0.306 4.646 4.340 -0.000 0.000 0.244 1076 Q C 0.347 176.292 176.000 -0.092 0.000 0.969 1076 Q CA -0.004 55.759 55.803 -0.066 0.000 0.885 1076 Q CB 1.293 29.997 28.738 -0.056 0.000 1.241 1076 Q HN 0.207 nan 8.270 nan 0.000 0.461 1077 T N -2.023 112.478 114.554 -0.088 0.000 2.940 1077 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 1077 T C -2.208 172.417 174.700 -0.124 0.000 1.033 1077 T CA -2.283 59.753 62.100 -0.105 0.000 1.033 1077 T CB 1.438 70.254 68.868 -0.087 0.000 1.079 1077 T HN 0.186 nan 8.240 nan 0.000 0.496 1078 P HA -0.124 nan 4.420 nan 0.000 0.216 1078 P C 1.426 178.652 177.300 -0.122 0.000 1.150 1078 P CA 1.071 64.072 63.100 -0.166 0.000 0.843 1078 P CB 0.132 31.748 31.700 -0.141 0.000 0.787 1079 E N -0.240 119.907 120.200 -0.089 0.000 2.077 1079 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 1079 E C 1.277 177.850 176.600 -0.045 0.000 0.989 1079 E CA 1.269 57.633 56.400 -0.058 0.000 0.800 1079 E CB -0.401 29.268 29.700 -0.052 0.000 0.746 1079 E HN 0.177 nan 8.360 nan 0.000 0.452 1080 D N 0.383 120.752 120.400 -0.052 0.000 2.178 1080 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 1080 D C 1.678 177.966 176.300 -0.020 0.000 0.980 1080 D CA 0.846 54.826 54.000 -0.034 0.000 0.842 1080 D CB 0.041 40.819 40.800 -0.037 0.000 0.948 1080 D HN 0.321 nan 8.370 nan 0.000 0.472 1081 L N 0.440 121.636 121.223 -0.044 0.000 2.628 1081 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 1081 L C -0.199 176.696 176.870 0.042 0.000 1.137 1081 L CA -0.119 54.717 54.840 -0.007 0.000 0.909 1081 L CB 0.112 42.105 42.059 -0.109 0.000 1.137 1081 L HN -0.188 nan 8.230 nan 0.000 0.470 1082 D N 0.569 120.975 120.400 0.010 0.000 2.751 1082 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 1082 D C 0.369 176.700 176.300 0.051 0.000 1.149 1082 D CA 0.987 55.009 54.000 0.037 0.000 0.682 1082 D CB -0.835 40.007 40.800 0.070 0.000 1.068 1082 D HN 0.347 nan 8.370 nan 0.000 0.429 1083 M N 0.144 119.713 119.600 -0.052 0.000 2.240 1083 M HA 0.180 4.660 4.480 -0.000 0.000 0.333 1083 M C 0.970 177.269 176.300 -0.002 0.000 1.110 1083 M CA 0.692 55.943 55.300 -0.080 0.000 1.173 1083 M CB 0.951 33.370 32.600 -0.300 0.000 1.458 1083 M HN -0.106 nan 8.290 nan 0.000 0.458 1084 E N 0.134 120.360 120.200 0.045 0.000 2.359 1084 E HA 0.228 4.577 4.350 -0.000 0.000 0.266 1084 E C -1.508 175.127 176.600 0.058 0.000 0.920 1084 E CA -1.012 55.419 56.400 0.051 0.000 0.788 1084 E CB 1.420 31.160 29.700 0.067 0.000 1.279 1084 E HN 0.497 nan 8.360 nan 0.000 0.438 1085 D N 1.114 121.551 120.400 0.063 0.000 2.533 1085 D HA -0.064 4.575 4.640 -0.000 0.000 0.236 1085 D C 0.009 176.371 176.300 0.104 0.000 1.137 1085 D CA 1.064 55.113 54.000 0.082 0.000 0.867 1085 D CB 0.125 40.971 40.800 0.077 0.000 1.170 1085 D HN 0.474 nan 8.370 nan 0.000 0.474 1086 N N 1.354 120.137 118.700 0.138 0.000 2.925 1086 N HA -0.183 4.557 4.740 -0.000 0.000 0.244 1086 N C -0.754 174.828 175.510 0.119 0.000 1.000 1086 N CA 0.693 53.849 53.050 0.175 0.000 0.895 1086 N CB -1.001 37.596 38.487 0.184 0.000 1.119 1086 N HN 0.531 nan 8.380 nan 0.000 0.569 1087 D N 0.584 121.045 120.400 0.102 0.000 2.354 1087 D HA 0.332 4.972 4.640 -0.000 0.000 0.238 1087 D C 0.973 177.325 176.300 0.087 0.000 1.250 1087 D CA 0.291 54.368 54.000 0.128 0.000 0.911 1087 D CB 0.710 41.624 40.800 0.190 0.000 1.163 1087 D HN 0.167 nan 8.370 nan 0.000 0.456 1088 I N 0.909 121.557 120.570 0.130 0.000 2.474 1088 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 1088 I C -0.229 175.968 176.117 0.133 0.000 1.005 1088 I CA -0.645 60.693 61.300 0.064 0.000 1.113 1088 I CB 1.617 39.634 38.000 0.028 0.000 1.289 1088 I HN 0.044 nan 8.210 nan 0.000 0.436 1089 I N 5.170 125.762 120.570 0.038 0.000 2.436 1089 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 1089 I C -0.385 175.716 176.117 -0.027 0.000 1.010 1089 I CA -0.541 60.792 61.300 0.056 0.000 1.098 1089 I CB 1.639 39.633 38.000 -0.010 0.000 1.266 1089 I HN 0.537 nan 8.210 nan 0.000 0.434 1090 E N 5.163 125.360 120.200 -0.005 0.000 2.175 1090 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 1090 E C -0.665 175.779 176.600 -0.260 0.000 0.969 1090 E CA -0.729 55.589 56.400 -0.136 0.000 0.796 1090 E CB 2.217 31.898 29.700 -0.032 0.000 1.104 1090 E HN 0.638 nan 8.360 nan 0.000 0.395 1091 A N 4.608 127.129 122.820 -0.499 0.000 2.260 1091 A HA 0.404 4.724 4.320 -0.000 0.000 0.314 1091 A C -0.830 176.392 177.584 -0.603 0.000 1.257 1091 A CA -0.560 51.073 52.037 -0.673 0.000 0.871 1091 A CB 0.462 19.013 19.000 -0.748 0.000 1.166 1091 A HN 0.603 nan 8.150 nan 0.000 0.522 1092 H N 1.897 120.793 119.070 -0.290 0.000 2.690 1092 H HA 0.362 4.918 4.556 -0.000 0.000 0.368 1092 H C -0.242 174.997 175.328 -0.147 0.000 1.150 1092 H CA -0.878 55.076 56.048 -0.156 0.000 1.174 1092 H CB 1.372 31.066 29.762 -0.113 0.000 1.684 1092 H HN 0.630 nan 8.280 nan 0.000 0.538 1093 R N 1.365 121.887 120.500 0.036 0.000 2.623 1093 R HA -0.016 4.324 4.340 -0.000 0.000 0.271 1093 R C 0.412 176.716 176.300 0.007 0.000 1.043 1093 R CA 0.046 56.149 56.100 0.006 0.000 1.083 1093 R CB 0.221 30.530 30.300 0.016 0.000 0.974 1093 R HN 0.688 nan 8.270 nan 0.000 0.436 1094 E N 1.855 122.052 120.200 -0.005 0.000 2.259 1094 E HA 0.191 4.540 4.350 -0.000 0.000 0.281 1094 E C 0.078 176.678 176.600 -0.000 0.000 1.037 1094 E CA -0.214 56.185 56.400 -0.002 0.000 0.854 1094 E CB 0.725 30.427 29.700 0.003 0.000 1.051 1094 E HN 0.524 nan 8.360 nan 0.000 0.409 1095 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 1095 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1095 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1095 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 1095 Q HN 0.000 nan 8.270 nan 0.000 0.481