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 2rmb_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 2.611 122.543 119.914 0.030 0.000 2.509 2 V HA 0.166 nan 4.120 nan 0.000 0.284 2 V C -0.705 175.415 176.094 0.044 0.000 1.047 2 V CA -0.603 61.718 62.300 0.036 0.000 0.952 2 V CB 0.667 32.508 31.823 0.029 0.000 0.988 2 V HN 0.082 8.287 8.190 0.026 0.000 0.469 3 N N 5.439 124.173 118.700 0.057 0.000 2.497 3 N HA 0.269 nan 4.740 nan 0.000 0.268 3 N C -1.712 173.825 175.510 0.044 0.000 1.171 3 N CA -1.544 51.544 53.050 0.064 0.000 0.948 3 N CB 0.526 39.071 38.487 0.097 0.000 1.069 3 N HN 0.245 8.661 8.380 0.060 0.000 0.460 4 P HA 0.063 nan 4.420 nan 0.000 0.276 4 P C -1.530 175.790 177.300 0.034 0.000 1.244 4 P CA -0.286 62.838 63.100 0.040 0.000 0.801 4 P CB 1.145 32.873 31.700 0.047 0.000 1.006 5 T N 0.048 114.633 114.554 0.052 0.000 2.812 5 T HA 0.556 nan 4.350 nan 0.000 0.282 5 T C -1.200 173.569 174.700 0.114 0.000 0.990 5 T CA -0.367 61.772 62.100 0.065 0.000 0.960 5 T CB 2.063 70.963 68.868 0.054 0.000 0.948 5 T HN -0.094 8.062 8.240 0.058 0.119 0.438 6 V N 0.335 120.337 119.914 0.147 0.000 3.019 6 V HA 1.222 nan 4.120 nan 0.000 0.317 6 V C -2.111 174.106 176.094 0.206 0.000 1.094 6 V CA -3.726 58.667 62.300 0.155 0.000 1.000 6 V CB 2.546 34.458 31.823 0.148 0.000 1.060 6 V HN 0.523 8.805 8.190 0.153 0.000 0.443 7 F N -2.994 117.059 119.950 0.172 0.000 2.603 7 F HA 1.023 nan 4.527 nan 0.000 0.317 7 F C -2.433 173.614 175.800 0.412 0.000 1.066 7 F CA -3.244 54.839 58.000 0.138 0.000 0.941 7 F CB 3.545 42.595 39.000 0.082 0.000 1.291 7 F HN 0.382 8.538 8.300 -0.241 0.000 0.472 8 F N -1.410 118.688 119.950 0.248 0.000 2.547 8 F HA 0.460 nan 4.527 nan 0.000 0.316 8 F C -1.586 174.399 175.800 0.309 0.000 1.121 8 F CA -2.852 55.285 58.000 0.227 0.000 0.911 8 F CB 3.352 42.557 39.000 0.341 0.000 1.179 8 F HN 0.656 9.217 8.300 0.436 0.000 0.443 9 D N 3.609 124.278 120.400 0.448 0.000 2.329 9 D HA 0.566 nan 4.640 nan 0.000 0.232 9 D C -1.165 175.269 176.300 0.224 0.000 1.088 9 D CA 0.009 54.193 54.000 0.306 0.000 0.835 9 D CB 1.815 42.778 40.800 0.270 0.000 1.078 9 D HN 0.699 9.191 8.370 0.379 0.106 0.495 10 I N 3.067 123.755 120.570 0.196 0.000 2.428 10 I HA 0.615 nan 4.170 nan 0.000 0.296 10 I C -1.810 174.368 176.117 0.103 0.000 0.985 10 I CA -2.035 59.365 61.300 0.166 0.000 1.260 10 I CB 0.982 39.075 38.000 0.155 0.000 1.389 10 I HN 0.677 8.995 8.210 0.181 0.000 0.484 11 A N 6.181 129.047 122.820 0.077 0.000 2.359 11 A HA 0.675 nan 4.320 nan 0.000 0.303 11 A C -1.945 175.627 177.584 -0.020 0.000 1.066 11 A CA -1.330 50.726 52.037 0.032 0.000 0.730 11 A CB 2.770 21.790 19.000 0.033 0.000 1.211 11 A HN 0.779 8.987 8.150 0.096 0.000 0.439 12 V N 3.607 123.475 119.914 -0.077 0.000 2.383 12 V HA 0.111 nan 4.120 nan 0.000 0.275 12 V C -0.343 175.665 176.094 -0.143 0.000 1.036 12 V CA -0.491 61.683 62.300 -0.211 0.000 0.889 12 V CB -0.353 31.245 31.823 -0.376 0.000 0.985 12 V HN 0.538 8.700 8.190 -0.046 0.000 0.459 13 D N 6.503 126.827 120.400 -0.128 0.000 3.061 13 D HA -0.438 nan 4.640 nan 0.000 0.220 13 D C -0.269 176.008 176.300 -0.038 0.000 1.184 13 D CA 2.240 56.196 54.000 -0.073 0.000 0.922 13 D CB -0.213 40.543 40.800 -0.074 0.000 1.119 13 D HN 0.831 9.002 8.370 -0.152 0.108 0.400 14 G N -5.203 103.581 108.800 -0.028 0.000 3.465 14 G HA2 -0.353 nan 3.960 nan 0.000 0.196 14 G HA3 -0.353 nan 3.960 nan 0.000 0.196 14 G C -0.663 174.236 174.900 -0.002 0.000 1.170 14 G CA -0.036 45.059 45.100 -0.009 0.000 0.887 14 G HN -0.118 8.045 8.290 -0.036 0.106 0.444 15 E N 3.728 123.924 120.200 -0.006 0.000 2.417 15 E HA 0.212 nan 4.350 nan 0.000 0.261 15 E C -1.898 174.710 176.600 0.013 0.000 1.000 15 E CA -2.655 53.749 56.400 0.006 0.000 0.919 15 E CB -0.515 29.189 29.700 0.008 0.000 0.955 15 E HN -0.397 7.954 8.360 -0.015 0.000 0.455 16 P HA -0.025 nan 4.420 nan 0.000 0.265 16 P C -1.433 175.892 177.300 0.042 0.000 1.193 16 P CA 0.459 63.581 63.100 0.037 0.000 0.765 16 P CB 0.676 32.398 31.700 0.036 0.000 0.823 17 L N 3.936 125.191 121.223 0.053 0.000 2.453 17 L HA 0.423 nan 4.340 nan 0.000 0.190 17 L C -0.432 176.474 176.870 0.059 0.000 1.093 17 L CA -0.164 54.715 54.840 0.065 0.000 0.834 17 L CB 1.777 43.883 42.059 0.078 0.000 1.090 17 L HN 0.620 8.886 8.230 0.060 0.000 0.489 18 G N -3.890 104.949 108.800 0.065 0.000 2.317 18 G HA2 -0.072 nan 3.960 nan 0.000 0.293 18 G HA3 -0.072 nan 3.960 nan 0.000 0.293 18 G C -3.484 171.462 174.900 0.077 0.000 1.287 18 G CA -0.127 45.005 45.100 0.054 0.000 0.850 18 G HN -0.944 7.394 8.290 0.080 0.000 0.515 19 R N -0.820 119.713 120.500 0.056 0.000 2.562 19 R HA 0.863 nan 4.340 nan 0.000 0.298 19 R C -1.206 175.103 176.300 0.015 0.000 0.961 19 R CA -1.063 55.088 56.100 0.085 0.000 0.881 19 R CB 2.397 32.731 30.300 0.056 0.000 1.159 19 R HN 0.100 8.385 8.270 0.026 0.000 0.450 20 V N 6.541 126.451 119.914 -0.006 0.000 2.459 20 V HA 0.499 nan 4.120 nan 0.000 0.295 20 V C -1.515 174.326 176.094 -0.421 0.000 1.029 20 V CA -1.439 60.700 62.300 -0.268 0.000 0.874 20 V CB 1.477 33.069 31.823 -0.384 0.000 0.985 20 V HN 0.699 8.961 8.190 0.121 0.000 0.438 21 S N 3.991 119.430 115.700 -0.435 0.000 2.593 21 S HA 0.984 nan 4.470 nan 0.000 0.297 21 S C -0.903 173.360 174.600 -0.562 0.000 1.112 21 S CA -2.208 55.795 58.200 -0.328 0.000 1.043 21 S CB 2.334 65.478 63.200 -0.093 0.000 1.054 21 S HN 0.625 8.604 8.310 -0.372 0.108 0.516 22 F N -1.108 118.759 119.950 -0.138 0.000 2.578 22 F HA 0.594 nan 4.527 nan 0.000 0.311 22 F C -1.631 174.032 175.800 -0.229 0.000 1.094 22 F CA -1.097 56.758 58.000 -0.241 0.000 0.923 22 F CB 4.284 43.063 39.000 -0.369 0.000 1.230 22 F HN 0.876 9.207 8.300 0.052 0.000 0.450 23 E N 1.586 121.716 120.200 -0.117 0.000 2.197 23 E HA 0.634 nan 4.350 nan 0.000 0.281 23 E C -1.370 174.942 176.600 -0.480 0.000 0.995 23 E CA -1.660 54.606 56.400 -0.223 0.000 0.808 23 E CB 2.564 32.132 29.700 -0.220 0.000 1.093 23 E HN 0.665 8.935 8.360 -0.151 0.000 0.394 24 L N 5.193 126.232 121.223 -0.307 0.000 2.296 24 L HA 0.420 nan 4.340 nan 0.000 0.286 24 L C 0.034 176.811 176.870 -0.155 0.000 1.023 24 L CA -1.512 53.159 54.840 -0.281 0.000 0.812 24 L CB 1.275 43.312 42.059 -0.036 0.000 1.223 24 L HN 0.426 8.565 8.230 -0.152 0.000 0.421 25 F N 4.025 123.986 119.950 0.019 0.000 2.659 25 F HA 0.091 nan 4.527 nan 0.000 0.360 25 F C -0.083 175.738 175.800 0.034 0.000 1.218 25 F CA -2.153 55.856 58.000 0.014 0.000 1.317 25 F CB -2.806 36.189 39.000 -0.009 0.000 1.697 25 F HN 1.017 9.087 8.300 -0.208 0.106 0.637 26 A N 3.736 126.665 122.820 0.183 0.000 2.125 26 A HA -0.277 nan 4.320 nan 0.000 0.219 26 A C 0.619 178.261 177.584 0.097 0.000 1.156 26 A CA 2.527 54.635 52.037 0.118 0.000 0.671 26 A CB -0.749 18.301 19.000 0.083 0.000 0.794 26 A HN 0.039 8.381 8.150 0.159 -0.097 0.459 27 D N -3.944 116.520 120.400 0.107 0.000 2.355 27 D HA -0.114 nan 4.640 nan 0.000 0.218 27 D C 0.741 177.065 176.300 0.040 0.000 1.004 27 D CA 1.077 55.114 54.000 0.062 0.000 0.880 27 D CB 0.070 40.903 40.800 0.054 0.000 0.911 27 D HN -0.324 8.320 8.370 0.148 -0.185 0.528 28 K N -2.427 118.008 120.400 0.059 0.000 2.362 28 K HA 0.265 nan 4.320 nan 0.000 0.203 28 K C 0.708 177.332 176.600 0.040 0.000 1.198 28 K CA 0.294 56.596 56.287 0.025 0.000 0.908 28 K CB 2.909 35.404 32.500 -0.008 0.000 1.236 28 K HN -0.428 7.724 8.250 0.112 0.166 0.487 29 V N -3.704 116.260 119.914 0.083 0.000 2.320 29 V HA 0.626 nan 4.120 nan 0.000 0.257 29 V C -2.008 174.129 176.094 0.072 0.000 0.996 29 V CA -3.562 58.779 62.300 0.068 0.000 0.928 29 V CB -1.056 30.822 31.823 0.092 0.000 1.169 29 V HN 0.004 8.272 8.190 0.130 0.000 0.475 30 P HA -0.206 nan 4.420 nan 0.000 0.216 30 P C 1.225 178.542 177.300 0.029 0.000 1.150 30 P CA 3.076 66.200 63.100 0.039 0.000 0.837 30 P CB 0.246 31.958 31.700 0.020 0.000 0.786 31 K N -2.381 118.015 120.400 -0.006 0.000 2.116 31 K HA -0.180 nan 4.320 nan 0.000 0.203 31 K C 2.360 178.973 176.600 0.023 0.000 1.052 31 K CA 3.360 59.608 56.287 -0.066 0.000 0.952 31 K CB 0.093 32.458 32.500 -0.225 0.000 0.729 31 K HN -0.262 8.449 8.250 -0.008 -0.466 0.446 32 T N 1.810 116.423 114.554 0.098 0.000 2.777 32 T HA -0.211 nan 4.350 nan 0.000 0.266 32 T C 1.720 176.399 174.700 -0.034 0.000 1.040 32 T CA 4.591 66.772 62.100 0.134 0.000 1.141 32 T CB -0.471 68.451 68.868 0.091 0.000 0.868 32 T HN -0.092 8.524 8.240 0.081 -0.327 0.444 33 A N 0.916 123.757 122.820 0.035 0.000 1.902 33 A HA -0.253 nan 4.320 nan 0.000 0.217 33 A C 1.635 179.274 177.584 0.091 0.000 1.181 33 A CA 3.313 55.403 52.037 0.087 0.000 0.623 33 A CB -0.807 18.262 19.000 0.115 0.000 0.818 33 A HN 0.245 8.436 8.150 0.069 0.000 0.443 34 E N -1.446 118.796 120.200 0.070 0.000 2.077 34 E HA -0.371 nan 4.350 nan 0.000 0.193 34 E C 1.981 178.578 176.600 -0.006 0.000 0.989 34 E CA 2.534 58.962 56.400 0.047 0.000 0.800 34 E CB -0.277 29.466 29.700 0.072 0.000 0.746 34 E HN -0.118 8.284 8.360 0.070 0.000 0.452 35 N N -0.350 118.341 118.700 -0.015 0.000 2.061 35 N HA -0.320 nan 4.740 nan 0.000 0.193 35 N C 1.953 177.438 175.510 -0.042 0.000 1.030 35 N CA 3.242 56.202 53.050 -0.150 0.000 0.856 35 N CB -0.075 38.333 38.487 -0.132 0.000 1.023 35 N HN -0.514 7.900 8.380 0.058 0.000 0.424 36 F N 0.672 120.568 119.950 -0.090 0.000 2.146 36 F HA -0.288 nan 4.527 nan 0.000 0.298 36 F C 1.709 177.508 175.800 -0.002 0.000 1.096 36 F CA 3.576 61.583 58.000 0.011 0.000 1.275 36 F CB 0.349 39.364 39.000 0.026 0.000 1.008 36 F HN -0.591 7.797 8.300 0.147 0.000 0.480 37 R N -0.145 120.449 120.500 0.157 0.000 2.083 37 R HA -0.530 nan 4.340 nan 0.000 0.237 37 R C 1.927 178.168 176.300 -0.099 0.000 1.137 37 R CA 3.763 59.892 56.100 0.049 0.000 0.951 37 R CB -0.130 30.199 30.300 0.048 0.000 0.851 37 R HN 0.240 8.628 8.270 0.197 0.000 0.434 38 A N -1.430 121.298 122.820 -0.154 0.000 1.930 38 A HA -0.182 nan 4.320 nan 0.000 0.217 38 A C 2.535 179.894 177.584 -0.375 0.000 1.175 38 A CA 2.957 54.844 52.037 -0.250 0.000 0.627 38 A CB -0.701 18.133 19.000 -0.277 0.000 0.815 38 A HN 0.085 8.165 8.150 -0.117 0.000 0.443 39 L N -3.324 117.628 121.223 -0.452 0.000 2.291 39 L HA -0.349 nan 4.340 nan 0.000 0.214 39 L C 2.152 178.638 176.870 -0.639 0.000 1.120 39 L CA 2.561 56.983 54.840 -0.698 0.000 0.799 39 L CB -0.419 41.050 42.059 -0.983 0.000 0.925 39 L HN 0.042 8.049 8.230 -0.371 0.000 0.446 40 S N -0.422 115.044 115.700 -0.390 0.000 2.377 40 S HA -0.276 nan 4.470 nan 0.000 0.223 40 S C 1.143 175.627 174.600 -0.194 0.000 1.030 40 S CA 3.889 61.985 58.200 -0.174 0.000 0.970 40 S CB 0.034 63.184 63.200 -0.082 0.000 0.830 40 S HN -0.142 7.835 8.310 -0.360 0.117 0.473 41 T N -6.081 108.355 114.554 -0.197 0.000 2.904 41 T HA -0.002 nan 4.350 nan 0.000 0.267 41 T C 1.921 176.500 174.700 -0.202 0.000 1.059 41 T CA 0.717 62.718 62.100 -0.164 0.000 1.137 41 T CB 0.417 69.205 68.868 -0.133 0.000 0.879 41 T HN -0.437 7.683 8.240 -0.200 0.000 0.467 42 G N 3.386 112.010 108.800 -0.294 0.000 2.136 42 G HA2 -0.358 nan 3.960 nan 0.000 0.242 42 G HA3 -0.358 nan 3.960 nan 0.000 0.242 42 G C 0.414 175.118 174.900 -0.327 0.000 0.989 42 G CA 0.212 45.106 45.100 -0.344 0.000 0.682 42 G HN 0.055 8.137 8.290 -0.331 0.009 0.522 43 E N -0.284 119.739 120.200 -0.294 0.000 2.463 43 E HA -0.183 nan 4.350 nan 0.000 0.201 43 E C 0.567 176.987 176.600 -0.300 0.000 1.045 43 E CA 1.836 58.089 56.400 -0.246 0.000 0.872 43 E CB -0.434 29.151 29.700 -0.192 0.000 0.797 43 E HN -0.442 7.707 8.360 -0.283 0.042 0.538 44 K N -3.150 116.968 120.400 -0.471 0.000 2.373 44 K HA 0.159 nan 4.320 nan 0.000 0.202 44 K C 0.278 176.565 176.600 -0.522 0.000 1.025 44 K CA -1.238 54.736 56.287 -0.520 0.000 1.115 44 K CB 0.120 32.178 32.500 -0.737 0.000 0.858 44 K HN -0.281 7.558 8.250 -0.580 0.063 0.525 45 G N -0.869 107.678 108.800 -0.422 0.000 2.179 45 G HA2 -0.234 nan 3.960 nan 0.000 0.220 45 G HA3 -0.234 nan 3.960 nan 0.000 0.220 45 G C -1.446 173.392 174.900 -0.103 0.000 0.990 45 G CA 0.118 45.103 45.100 -0.192 0.000 0.646 45 G HN -0.196 7.793 8.290 -0.420 0.049 0.517 46 F N -4.983 114.803 119.950 -0.275 0.000 2.741 46 F HA 0.427 nan 4.527 nan 0.000 0.311 46 F C -2.313 173.088 175.800 -0.665 0.000 1.149 46 F CA -2.388 55.352 58.000 -0.433 0.000 0.930 46 F CB 1.186 39.965 39.000 -0.367 0.000 1.312 46 F HN -0.993 6.764 8.300 -0.829 0.045 0.450 47 G N -1.855 106.425 108.800 -0.867 0.000 2.367 47 G HA2 -0.107 nan 3.960 nan 0.000 0.272 47 G HA3 -0.107 nan 3.960 nan 0.000 0.272 47 G C -1.635 172.752 174.900 -0.855 0.000 1.271 47 G CA 0.275 44.769 45.100 -1.011 0.000 0.893 47 G HN -0.480 7.244 8.290 -0.945 0.000 0.485 48 Y N -1.860 118.226 120.300 -0.356 0.000 2.517 48 Y HA -0.067 nan 4.550 nan 0.000 0.281 48 Y C 0.774 176.548 175.900 -0.210 0.000 1.125 48 Y CA -0.408 57.564 58.100 -0.214 0.000 1.283 48 Y CB 1.041 39.335 38.460 -0.277 0.000 1.042 48 Y HN 0.126 8.095 8.280 -0.518 0.000 0.547 49 K N 0.719 121.070 120.400 -0.082 0.000 2.466 49 K HA -0.380 nan 4.320 nan 0.000 0.278 49 K C 0.930 177.520 176.600 -0.016 0.000 1.048 49 K CA 2.100 58.347 56.287 -0.065 0.000 1.088 49 K CB -0.408 32.050 32.500 -0.071 0.000 0.884 49 K HN -0.444 7.717 8.250 -0.148 0.000 0.478 50 G N 5.886 114.685 108.800 -0.001 0.000 2.195 50 G HA2 -0.357 nan 3.960 nan 0.000 0.246 50 G HA3 -0.357 nan 3.960 nan 0.000 0.246 50 G C -0.448 174.496 174.900 0.073 0.000 0.984 50 G CA 0.133 45.252 45.100 0.031 0.000 0.633 50 G HN 0.988 9.263 8.290 -0.024 0.000 0.525 51 S N 1.128 116.884 115.700 0.094 0.000 2.614 51 S HA 0.381 nan 4.470 nan 0.000 0.265 51 S C -0.482 174.149 174.600 0.050 0.000 1.303 51 S CA -0.313 57.980 58.200 0.155 0.000 1.000 51 S CB 1.790 65.112 63.200 0.203 0.000 0.935 51 S HN -0.067 8.208 8.310 0.063 0.072 0.551 52 C N -3.146 116.200 119.300 0.077 0.000 2.595 52 C HA 0.901 nan 4.460 nan 0.000 0.338 52 C C -0.167 174.802 174.990 -0.034 0.000 1.219 52 C CA -3.081 55.974 59.018 0.061 0.000 1.811 52 C CB 3.014 30.820 27.740 0.110 0.000 2.313 52 C HN 0.294 8.623 8.230 0.165 0.000 0.499 53 F N 1.943 121.932 119.950 0.064 0.000 2.405 53 F HA 0.112 nan 4.527 nan 0.000 0.358 53 F C 0.504 176.306 175.800 0.003 0.000 1.151 53 F CA -0.381 57.626 58.000 0.013 0.000 1.161 53 F CB -0.493 38.518 39.000 0.017 0.000 1.245 53 F HN 0.294 8.829 8.300 0.392 0.000 0.545 54 H N 3.131 122.240 119.070 0.065 0.000 2.546 54 H HA -0.025 nan 4.556 nan 0.000 0.277 54 H C -0.555 174.813 175.328 0.066 0.000 1.004 54 H CA 0.627 56.710 56.048 0.058 0.000 1.231 54 H CB 0.387 30.159 29.762 0.016 0.000 1.382 54 H HN 0.068 8.390 8.280 0.072 0.000 0.580 55 R N -0.640 119.658 120.500 -0.336 0.000 2.549 55 R HA 0.219 nan 4.340 nan 0.000 0.291 55 R C -2.693 173.537 176.300 -0.116 0.000 1.164 55 R CA -0.104 55.875 56.100 -0.203 0.000 0.973 55 R CB 2.598 32.714 30.300 -0.306 0.000 1.210 55 R HN -0.856 7.174 8.270 -0.338 0.037 0.422 56 I N 7.525 128.083 120.570 -0.019 0.000 2.447 56 I HA 0.637 nan 4.170 nan 0.000 0.287 56 I C -1.932 174.200 176.117 0.024 0.000 1.023 56 I CA -0.851 60.448 61.300 -0.002 0.000 1.083 56 I CB 3.373 41.397 38.000 0.041 0.000 1.245 56 I HN 0.675 8.792 8.210 0.012 0.100 0.434 57 I N 6.302 126.887 120.570 0.025 0.000 2.411 57 I HA 0.401 nan 4.170 nan 0.000 0.284 57 I C -2.508 173.688 176.117 0.131 0.000 1.012 57 I CA -3.533 57.837 61.300 0.115 0.000 1.119 57 I CB 2.282 40.441 38.000 0.265 0.000 1.261 57 I HN 0.762 8.950 8.210 -0.037 0.000 0.448 58 P HA -0.207 nan 4.420 nan 0.000 0.262 58 P C -0.119 177.255 177.300 0.123 0.000 1.182 58 P CA 0.617 63.766 63.100 0.081 0.000 0.761 58 P CB -0.353 31.376 31.700 0.047 0.000 0.795 59 G N 2.792 111.664 108.800 0.121 0.000 2.153 59 G HA2 -0.338 nan 3.960 nan 0.000 0.252 59 G HA3 -0.338 nan 3.960 nan 0.000 0.252 59 G C -1.244 173.818 174.900 0.270 0.000 0.994 59 G CA 0.825 46.015 45.100 0.150 0.000 0.698 59 G HN 0.103 9.004 8.290 0.091 -0.557 0.521 60 F N 0.386 120.385 119.950 0.081 0.000 1.965 60 F HA 0.578 nan 4.527 nan 0.000 0.237 60 F C -2.337 173.519 175.800 0.093 0.000 1.132 60 F CA -0.393 57.670 58.000 0.106 0.000 1.272 60 F CB 2.016 41.073 39.000 0.095 0.000 1.657 60 F HN -0.366 8.031 8.300 0.246 0.051 0.525 61 M N -7.464 112.019 119.600 -0.195 0.000 2.918 61 M HA 0.292 nan 4.480 nan 0.000 0.272 61 M C -2.874 173.327 176.300 -0.166 0.000 1.082 61 M CA -0.604 54.563 55.300 -0.222 0.000 0.799 61 M CB 2.692 35.049 32.600 -0.406 0.000 1.659 61 M HN -0.106 8.130 8.290 -0.091 0.000 0.533 62 C N -0.058 119.222 119.300 -0.034 0.000 2.298 62 C HA 0.701 nan 4.460 nan 0.000 0.323 62 C C -1.306 173.750 174.990 0.109 0.000 1.284 62 C CA -1.233 57.794 59.018 0.014 0.000 1.577 62 C CB 0.078 27.788 27.740 -0.049 0.000 2.249 62 C HN 0.524 8.777 8.230 0.039 0.000 0.497 63 Q N 5.247 125.045 119.800 -0.003 0.000 2.293 63 Q HA 0.780 nan 4.340 nan 0.000 0.261 63 Q C -1.538 174.297 176.000 -0.275 0.000 0.960 63 Q CA -1.339 54.377 55.803 -0.145 0.000 0.882 63 Q CB 2.993 31.564 28.738 -0.277 0.000 1.275 63 Q HN 0.717 8.945 8.270 -0.070 0.000 0.445 64 G N 2.075 110.516 108.800 -0.598 0.000 2.976 64 G HA2 0.569 nan 3.960 nan 0.000 0.276 64 G HA3 0.569 nan 3.960 nan 0.000 0.276 64 G C -1.864 172.625 174.900 -0.685 0.000 1.207 64 G CA -0.692 43.967 45.100 -0.735 0.000 0.803 64 G HN 0.421 8.203 8.290 -0.847 0.000 0.572 65 G N -2.272 106.281 108.800 -0.411 0.000 2.195 65 G HA2 -0.432 nan 3.960 nan 0.000 0.246 65 G HA3 -0.432 nan 3.960 nan 0.000 0.246 65 G C -1.101 173.885 174.900 0.144 0.000 0.984 65 G CA 0.410 45.577 45.100 0.113 0.000 0.633 65 G HN 0.357 8.373 8.290 -0.457 0.000 0.525 66 D N 1.966 122.336 120.400 -0.050 0.000 2.517 66 D HA 0.084 nan 4.640 nan 0.000 0.220 66 D C 0.366 176.486 176.300 -0.300 0.000 1.158 66 D CA -2.092 51.758 54.000 -0.250 0.000 0.992 66 D CB -1.238 39.371 40.800 -0.319 0.000 1.058 66 D HN -0.137 8.155 8.370 -0.036 0.057 0.516 67 F N 1.305 121.187 119.950 -0.113 0.000 2.811 67 F HA 0.126 nan 4.527 nan 0.000 0.301 67 F C -0.213 175.359 175.800 -0.380 0.000 1.151 67 F CA -0.035 57.854 58.000 -0.186 0.000 1.412 67 F CB -0.878 38.127 39.000 0.010 0.000 1.113 67 F HN -0.433 7.469 8.300 -0.606 0.035 0.579 68 T N -2.808 111.424 114.554 -0.537 0.000 3.045 68 T HA 0.058 nan 4.350 nan 0.000 0.239 68 T C 1.736 176.219 174.700 -0.362 0.000 1.008 68 T CA 1.122 63.020 62.100 -0.338 0.000 1.143 68 T CB 0.571 69.257 68.868 -0.303 0.000 0.894 68 T HN -0.312 7.698 8.240 -0.664 -0.169 0.451 69 R N -1.367 118.897 120.500 -0.394 0.000 2.335 69 R HA 0.252 nan 4.340 nan 0.000 0.210 69 R C -0.383 175.829 176.300 -0.146 0.000 0.892 69 R CA -1.594 54.388 56.100 -0.197 0.000 1.048 69 R CB 0.399 30.604 30.300 -0.159 0.000 1.067 69 R HN -0.138 8.234 8.270 -0.427 -0.358 0.524 70 H N -3.010 115.994 119.070 -0.110 0.000 3.366 70 H HA -0.285 nan 4.556 nan 0.000 0.233 70 H C -0.240 175.002 175.328 -0.143 0.000 1.102 70 H CA 1.596 57.592 56.048 -0.087 0.000 1.184 70 H CB -1.809 27.939 29.762 -0.025 0.000 1.216 70 H HN -0.309 7.889 8.280 -0.584 -0.268 0.317 71 N N -2.783 115.793 118.700 -0.206 0.000 2.143 71 N HA 0.039 nan 4.740 nan 0.000 0.222 71 N C 0.438 175.630 175.510 -0.531 0.000 1.264 71 N CA -0.673 52.231 53.050 -0.244 0.000 0.897 71 N CB 0.808 39.242 38.487 -0.088 0.000 1.092 71 N HN -0.514 7.807 8.380 -0.240 -0.086 0.516 72 G N -0.995 107.348 108.800 -0.761 0.000 2.195 72 G HA2 -0.233 nan 3.960 nan 0.000 0.224 72 G HA3 -0.233 nan 3.960 nan 0.000 0.224 72 G C 0.551 175.305 174.900 -0.243 0.000 0.990 72 G CA 0.579 45.322 45.100 -0.594 0.000 0.639 72 G HN 0.016 8.248 8.290 -0.614 -0.310 0.514 73 T N -1.494 112.934 114.554 -0.210 0.000 3.086 73 T HA 0.363 nan 4.350 nan 0.000 0.250 73 T C 0.465 175.077 174.700 -0.146 0.000 1.074 73 T CA -0.339 61.681 62.100 -0.134 0.000 0.988 73 T CB 0.420 69.229 68.868 -0.099 0.000 0.988 73 T HN 0.029 8.445 8.240 -0.238 -0.319 0.530 74 G N 1.385 110.061 108.800 -0.206 0.000 3.247 74 G HA2 0.416 nan 3.960 nan 0.000 0.226 74 G HA3 0.416 nan 3.960 nan 0.000 0.226 74 G C -1.455 173.267 174.900 -0.297 0.000 1.220 74 G CA -0.838 44.121 45.100 -0.235 0.000 0.875 74 G HN -0.568 7.885 8.290 -0.249 -0.312 0.606 75 G N -1.819 106.706 108.800 -0.458 0.000 2.619 75 G HA2 -0.194 nan 3.960 nan 0.000 0.686 75 G HA3 -0.194 nan 3.960 nan 0.000 0.686 75 G C -2.439 172.221 174.900 -0.399 0.000 1.256 75 G CA -0.446 44.249 45.100 -0.675 0.000 0.826 75 G HN -0.414 7.614 8.290 -0.437 0.000 0.619 76 K N -1.120 119.097 120.400 -0.306 0.000 2.556 76 K HA 0.532 nan 4.320 nan 0.000 0.274 76 K C -1.740 174.955 176.600 0.158 0.000 0.966 76 K CA -1.434 54.820 56.287 -0.055 0.000 0.865 76 K CB 3.575 35.980 32.500 -0.159 0.000 1.444 76 K HN -0.169 7.837 8.250 -0.406 0.000 0.433 77 S N -1.129 114.679 115.700 0.179 0.000 2.713 77 S HA 0.453 nan 4.470 nan 0.000 0.283 77 S C 1.993 176.623 174.600 0.051 0.000 1.161 77 S CA -0.978 57.315 58.200 0.155 0.000 0.999 77 S CB 3.001 66.330 63.200 0.214 0.000 1.039 77 S HN 0.292 8.693 8.310 0.153 0.000 0.548 78 I N -4.821 115.601 120.570 -0.246 0.000 3.001 78 I HA -0.150 nan 4.170 nan 0.000 0.268 78 I C -0.269 175.604 176.117 -0.407 0.000 1.267 78 I CA 2.307 63.419 61.300 -0.314 0.000 1.472 78 I CB -0.275 37.384 38.000 -0.569 0.000 1.089 78 I HN 0.476 8.792 8.210 -0.388 -0.339 0.468 79 Y N -0.688 119.574 120.300 -0.063 0.000 2.510 79 Y HA 0.151 nan 4.550 nan 0.000 0.273 79 Y C 0.413 176.319 175.900 0.010 0.000 1.119 79 Y CA -0.181 57.879 58.100 -0.067 0.000 1.286 79 Y CB 0.522 38.880 38.460 -0.171 0.000 1.061 79 Y HN -0.557 7.335 8.280 -0.549 0.058 0.542 80 G N -1.831 107.047 108.800 0.129 0.000 2.350 80 G HA2 -0.170 nan 3.960 nan 0.000 0.282 80 G HA3 -0.170 nan 3.960 nan 0.000 0.282 80 G C -1.505 173.458 174.900 0.105 0.000 1.314 80 G CA -0.338 44.825 45.100 0.104 0.000 0.915 80 G HN -0.854 7.384 8.290 0.095 0.109 0.499 81 E N -1.463 118.778 120.200 0.068 0.000 2.209 81 E HA -0.241 nan 4.350 nan 0.000 0.196 81 E C -0.435 176.222 176.600 0.095 0.000 0.993 81 E CA 2.010 58.438 56.400 0.047 0.000 0.819 81 E CB -0.087 29.623 29.700 0.018 0.000 0.745 81 E HN 0.429 8.823 8.360 0.056 0.000 0.477 82 K N -4.322 116.171 120.400 0.155 0.000 2.575 82 K HA 0.320 nan 4.320 nan 0.000 0.279 82 K C -1.800 174.999 176.600 0.332 0.000 0.969 82 K CA -1.333 55.076 56.287 0.202 0.000 0.868 82 K CB 3.275 35.831 32.500 0.093 0.000 1.457 82 K HN -0.939 7.382 8.250 0.153 0.021 0.426 83 F N -2.292 117.709 119.950 0.084 0.000 2.613 83 F HA 0.364 nan 4.527 nan 0.000 0.314 83 F C -1.497 174.315 175.800 0.019 0.000 1.075 83 F CA -1.784 56.251 58.000 0.057 0.000 0.945 83 F CB 3.270 42.328 39.000 0.097 0.000 1.310 83 F HN 0.604 9.025 8.300 0.202 0.000 0.467 84 E N -0.805 119.469 120.200 0.124 0.000 2.458 84 E HA -0.241 nan 4.350 nan 0.000 0.264 84 E C -0.432 176.095 176.600 -0.121 0.000 1.097 84 E CA 0.174 56.574 56.400 -0.000 0.000 0.973 84 E CB 0.131 29.850 29.700 0.032 0.000 0.963 84 E HN 0.244 8.733 8.360 0.215 0.000 0.451 85 D N 2.156 122.479 120.400 -0.129 0.000 2.352 85 D HA 0.036 nan 4.640 nan 0.000 0.245 85 D C -0.633 175.522 176.300 -0.242 0.000 1.224 85 D CA 0.604 54.460 54.000 -0.239 0.000 0.879 85 D CB -0.505 40.192 40.800 -0.172 0.000 1.057 85 D HN -0.002 8.678 8.370 -0.061 -0.347 0.491 86 E N 5.572 125.645 120.200 -0.212 0.000 2.049 86 E HA -0.326 nan 4.350 nan 0.000 0.198 86 E C -1.109 175.380 176.600 -0.185 0.000 1.007 86 E CA 2.576 58.895 56.400 -0.135 0.000 0.809 86 E CB 0.763 30.426 29.700 -0.062 0.000 0.749 86 E HN 0.476 8.715 8.360 -0.201 0.000 0.450 87 N N -4.712 113.782 118.700 -0.343 0.000 3.348 87 N HA -0.062 nan 4.740 nan 0.000 0.233 87 N C -1.815 173.389 175.510 -0.510 0.000 1.440 87 N CA -0.345 52.537 53.050 -0.280 0.000 0.887 87 N CB 1.388 39.820 38.487 -0.092 0.000 1.410 87 N HN -0.467 7.627 8.380 -0.476 0.000 0.502 88 F N -1.591 118.375 119.950 0.027 0.000 2.739 88 F HA 0.343 nan 4.527 nan 0.000 0.345 88 F C 0.285 176.093 175.800 0.014 0.000 1.373 88 F CA -1.562 56.456 58.000 0.030 0.000 1.160 88 F CB -0.303 38.721 39.000 0.040 0.000 1.137 88 F HN 0.063 8.456 8.300 0.156 0.000 0.524 89 I N 2.324 122.945 120.570 0.085 0.000 2.233 89 I HA -0.268 nan 4.170 nan 0.000 0.243 89 I C 0.281 176.409 176.117 0.018 0.000 1.093 89 I CA 3.915 65.240 61.300 0.042 0.000 1.380 89 I CB 0.349 38.347 38.000 -0.003 0.000 1.067 89 I HN 0.111 8.672 8.210 0.023 -0.338 0.413 90 L N -1.891 119.328 121.223 -0.007 0.000 2.371 90 L HA -0.027 nan 4.340 nan 0.000 0.272 90 L C -1.052 175.794 176.870 -0.041 0.000 1.124 90 L CA -0.147 54.658 54.840 -0.059 0.000 0.816 90 L CB 0.251 42.251 42.059 -0.098 0.000 1.129 90 L HN -0.133 8.100 8.230 0.005 0.000 0.448 91 K N -0.687 119.676 120.400 -0.062 0.000 2.211 91 K HA 0.197 nan 4.320 nan 0.000 0.237 91 K C -0.642 175.880 176.600 -0.131 0.000 1.002 91 K CA -2.097 54.167 56.287 -0.038 0.000 0.885 91 K CB 2.139 34.655 32.500 0.026 0.000 1.136 91 K HN 0.018 8.225 8.250 -0.072 0.000 0.448 92 H N 1.731 120.809 119.070 0.014 0.000 2.820 92 H HA 0.161 nan 4.556 nan 0.000 0.248 92 H C 0.507 175.828 175.328 -0.012 0.000 1.714 92 H CA -0.121 55.920 56.048 -0.012 0.000 1.334 92 H CB -1.504 28.234 29.762 -0.040 0.000 1.693 92 H HN 0.161 9.020 8.280 0.195 -0.462 0.548 93 T N -1.474 113.104 114.554 0.041 0.000 3.043 93 T HA 0.025 nan 4.350 nan 0.000 0.263 93 T C -0.156 174.571 174.700 0.045 0.000 1.094 93 T CA 0.862 62.985 62.100 0.038 0.000 1.127 93 T CB 0.407 69.281 68.868 0.010 0.000 0.905 93 T HN -0.150 8.062 8.240 -0.008 0.023 0.490 94 G N 0.505 109.334 108.800 0.048 0.000 2.489 94 G HA2 0.259 nan 3.960 nan 0.000 0.305 94 G HA3 0.259 nan 3.960 nan 0.000 0.305 94 G C -3.590 171.342 174.900 0.053 0.000 1.311 94 G CA -0.900 44.231 45.100 0.051 0.000 0.813 94 G HN -0.718 7.598 8.290 0.044 0.000 0.480 95 P HA 0.011 nan 4.420 nan 0.000 0.269 95 P C -0.222 177.098 177.300 0.033 0.000 1.209 95 P CA 0.043 63.173 63.100 0.051 0.000 0.776 95 P CB -0.096 31.632 31.700 0.047 0.000 0.876 96 G N 1.374 110.192 108.800 0.029 0.000 2.176 96 G HA2 -0.472 nan 3.960 nan 0.000 0.253 96 G HA3 -0.472 nan 3.960 nan 0.000 0.253 96 G C -0.646 174.242 174.900 -0.021 0.000 0.979 96 G CA 0.136 45.245 45.100 0.015 0.000 0.641 96 G HN 0.730 9.045 8.290 0.042 0.000 0.530 97 I N 1.953 122.498 120.570 -0.041 0.000 2.529 97 I HA 0.218 nan 4.170 nan 0.000 0.284 97 I C -1.635 174.319 176.117 -0.270 0.000 1.082 97 I CA -1.092 60.130 61.300 -0.130 0.000 1.406 97 I CB -0.276 37.669 38.000 -0.091 0.000 1.405 97 I HN -0.803 7.340 8.210 -0.005 0.064 0.548 98 L N 8.363 129.293 121.223 -0.488 0.000 2.296 98 L HA 0.683 nan 4.340 nan 0.000 0.286 98 L C -2.248 174.026 176.870 -0.993 0.000 1.023 98 L CA -1.262 53.099 54.840 -0.800 0.000 0.812 98 L CB 2.356 43.734 42.059 -1.135 0.000 1.223 98 L HN 0.487 8.344 8.230 -0.470 0.092 0.421 99 S N 4.861 120.059 115.700 -0.837 0.000 2.588 99 S HA 0.702 nan 4.470 nan 0.000 0.275 99 S C -1.813 172.792 174.600 0.008 0.000 1.130 99 S CA -1.742 56.174 58.200 -0.474 0.000 0.855 99 S CB 2.358 65.153 63.200 -0.675 0.000 1.116 99 S HN 0.453 8.259 8.310 -0.839 0.000 0.472 100 M N 1.927 121.780 119.600 0.421 0.000 2.185 100 M HA 0.241 nan 4.480 nan 0.000 0.357 100 M C -0.929 175.758 176.300 0.645 0.000 1.260 100 M CA -2.199 53.394 55.300 0.487 0.000 1.124 100 M CB -0.197 32.566 32.600 0.272 0.000 1.600 100 M HN 0.412 8.952 8.290 0.417 0.000 0.467 101 A N 3.527 126.689 122.820 0.570 0.000 2.271 101 A HA 0.131 nan 4.320 nan 0.000 0.288 101 A C -2.611 175.179 177.584 0.343 0.000 1.094 101 A CA -0.332 52.011 52.037 0.509 0.000 0.828 101 A CB 0.983 20.172 19.000 0.316 0.000 1.091 101 A HN 0.210 8.541 8.150 0.479 0.106 0.493 102 N N -3.180 115.690 118.700 0.284 0.000 3.116 102 N HA 0.070 nan 4.740 nan 0.000 0.244 102 N C -1.660 173.910 175.510 0.101 0.000 1.485 102 N CA -0.287 52.840 53.050 0.127 0.000 0.884 102 N CB 2.187 40.692 38.487 0.031 0.000 1.415 102 N HN -0.541 8.046 8.380 0.344 0.000 0.524 103 A N -1.343 121.506 122.820 0.048 0.000 2.793 103 A HA 0.364 nan 4.320 nan 0.000 0.301 103 A C -0.867 176.730 177.584 0.022 0.000 1.172 103 A CA -0.501 51.559 52.037 0.039 0.000 0.973 103 A CB -0.034 18.980 19.000 0.025 0.000 1.164 103 A HN 0.268 8.434 8.150 0.027 0.000 0.542 104 G N -0.145 108.660 108.800 0.009 0.000 2.434 104 G HA2 -0.172 nan 3.960 nan 0.000 0.671 104 G HA3 -0.172 nan 3.960 nan 0.000 0.671 104 G C -3.226 171.667 174.900 -0.012 0.000 1.280 104 G CA -0.587 44.511 45.100 -0.003 0.000 0.975 104 G HN -0.451 8.070 8.290 0.005 -0.229 0.510 105 P HA -0.150 nan 4.420 nan 0.000 0.268 105 P C -1.112 176.193 177.300 0.009 0.000 1.204 105 P CA 0.211 63.323 63.100 0.021 0.000 0.768 105 P CB -0.441 31.278 31.700 0.032 0.000 0.842 106 N N 1.026 119.725 118.700 -0.003 0.000 2.740 106 N HA -0.455 nan 4.740 nan 0.000 0.248 106 N C -0.786 174.699 175.510 -0.042 0.000 1.062 106 N CA 1.556 54.586 53.050 -0.034 0.000 0.704 106 N CB -1.802 36.685 38.487 0.001 0.000 0.968 106 N HN 0.466 9.180 8.380 0.012 -0.326 0.547 107 T N -7.717 106.802 114.554 -0.058 0.000 3.355 107 T HA 0.208 nan 4.350 nan 0.000 0.276 107 T C 0.286 174.948 174.700 -0.064 0.000 1.003 107 T CA -1.669 60.410 62.100 -0.035 0.000 0.943 107 T CB 0.230 69.093 68.868 -0.008 0.000 1.158 107 T HN -0.579 7.623 8.240 -0.062 0.000 0.513 108 N N 2.710 121.285 118.700 -0.207 0.000 2.513 108 N HA 0.076 nan 4.740 nan 0.000 0.268 108 N C -0.489 174.994 175.510 -0.045 0.000 1.180 108 N CA 1.458 54.314 53.050 -0.323 0.000 0.948 108 N CB 1.203 39.033 38.487 -1.096 0.000 1.083 108 N HN -0.567 7.593 8.380 -0.271 0.057 0.455 109 G N 1.516 110.392 108.800 0.128 0.000 2.710 109 G HA2 0.318 nan 3.960 nan 0.000 0.198 109 G HA3 0.318 nan 3.960 nan 0.000 0.198 109 G C -1.616 173.478 174.900 0.324 0.000 1.797 109 G CA 0.291 45.529 45.100 0.230 0.000 0.759 109 G HN 0.469 8.823 8.290 0.107 0.000 0.808 110 S N -1.315 114.536 115.700 0.253 0.000 2.589 110 S HA 0.032 nan 4.470 nan 0.000 0.235 110 S C 0.306 175.241 174.600 0.558 0.000 1.051 110 S CA 0.313 58.778 58.200 0.441 0.000 0.978 110 S CB 1.556 65.007 63.200 0.418 0.000 0.929 110 S HN -0.010 8.377 8.310 0.129 0.000 0.523 111 Q N 1.032 121.022 119.800 0.318 0.000 2.332 111 Q HA 0.108 nan 4.340 nan 0.000 0.263 111 Q C -1.083 175.139 176.000 0.370 0.000 0.979 111 Q CA 0.474 56.420 55.803 0.240 0.000 0.885 111 Q CB 0.871 29.684 28.738 0.126 0.000 1.218 111 Q HN -0.463 7.936 8.270 0.214 0.000 0.405 112 F N -1.191 118.959 119.950 0.333 0.000 2.692 112 F HA 1.010 nan 4.527 nan 0.000 0.320 112 F C -2.594 173.426 175.800 0.366 0.000 1.123 112 F CA -2.600 55.622 58.000 0.371 0.000 0.961 112 F CB 3.545 42.804 39.000 0.432 0.000 1.383 112 F HN 0.063 8.072 8.300 -0.485 0.000 0.483 113 F N -5.972 114.083 119.950 0.176 0.000 2.601 113 F HA 0.829 nan 4.527 nan 0.000 0.309 113 F C -2.448 173.439 175.800 0.144 0.000 1.089 113 F CA -2.194 55.830 58.000 0.040 0.000 0.940 113 F CB 3.182 42.112 39.000 -0.116 0.000 1.273 113 F HN 0.604 8.968 8.300 0.107 0.000 0.450 114 I N 0.261 120.993 120.570 0.269 0.000 2.330 114 I HA 0.405 nan 4.170 nan 0.000 0.289 114 I C -0.488 175.716 176.117 0.144 0.000 1.001 114 I CA -1.678 59.708 61.300 0.144 0.000 1.193 114 I CB 1.235 39.376 38.000 0.235 0.000 1.345 114 I HN 0.555 8.956 8.210 0.319 0.000 0.461 115 C N 9.691 129.055 119.300 0.107 0.000 2.648 115 C HA -0.021 nan 4.460 nan 0.000 0.419 115 C C 1.454 176.504 174.990 0.100 0.000 1.352 115 C CA 1.240 60.346 59.018 0.147 0.000 1.816 115 C CB -1.135 26.693 27.740 0.147 0.000 2.598 115 C HN 0.875 9.106 8.230 0.001 0.000 0.598 116 T N 1.375 115.991 114.554 0.104 0.000 3.069 116 T HA 0.194 nan 4.350 nan 0.000 0.252 116 T C -0.740 174.024 174.700 0.108 0.000 1.053 116 T CA -0.086 62.067 62.100 0.088 0.000 0.964 116 T CB 0.145 69.057 68.868 0.074 0.000 1.005 116 T HN 0.747 8.930 8.240 0.110 0.123 0.532 117 A N 1.578 124.483 122.820 0.141 0.000 2.564 117 A HA 0.299 nan 4.320 nan 0.000 0.288 117 A C -2.678 174.979 177.584 0.121 0.000 1.164 117 A CA -1.233 50.889 52.037 0.140 0.000 0.712 117 A CB 2.107 21.224 19.000 0.194 0.000 1.303 117 A HN -0.812 7.383 8.150 0.161 0.051 0.418 118 K N -1.213 119.250 120.400 0.104 0.000 2.379 118 K HA -0.044 nan 4.320 nan 0.000 0.284 118 K C -0.505 176.095 176.600 -0.001 0.000 1.044 118 K CA 0.606 56.938 56.287 0.074 0.000 0.974 118 K CB 0.119 32.669 32.500 0.084 0.000 0.962 118 K HN 0.162 8.480 8.250 0.113 0.000 0.474 119 T N 2.998 117.459 114.554 -0.155 0.000 3.350 119 T HA 0.336 nan 4.350 nan 0.000 0.246 119 T C 0.686 174.937 174.700 -0.747 0.000 1.284 119 T CA -1.756 59.873 62.100 -0.785 0.000 1.329 119 T CB -1.058 67.447 68.868 -0.604 0.000 1.033 119 T HN 0.383 8.614 8.240 -0.016 0.000 0.632 120 E N 2.280 122.342 120.200 -0.230 0.000 2.268 120 E HA -0.261 nan 4.350 nan 0.000 0.195 120 E C 1.113 177.726 176.600 0.022 0.000 0.995 120 E CA 2.499 58.887 56.400 -0.021 0.000 0.836 120 E CB -0.796 28.966 29.700 0.104 0.000 0.763 120 E HN 0.383 8.705 8.360 -0.063 0.000 0.491 121 W N -2.111 119.192 121.300 0.005 0.000 2.468 121 W HA -0.181 nan 4.660 nan 0.000 0.262 121 W C 0.626 177.140 176.519 -0.008 0.000 1.241 121 W CA 0.746 58.084 57.345 -0.012 0.000 1.232 121 W CB -0.730 28.705 29.460 -0.043 0.000 1.124 121 W HN -0.445 8.013 8.180 0.489 0.016 0.597 122 L N -1.978 118.980 121.223 -0.442 0.000 2.509 122 L HA -0.065 nan 4.340 nan 0.000 0.222 122 L C -0.030 176.824 176.870 -0.026 0.000 1.123 122 L CA 0.042 54.702 54.840 -0.301 0.000 0.856 122 L CB -0.465 41.161 42.059 -0.721 0.000 0.985 122 L HN -0.171 7.434 8.230 -0.775 0.159 0.456 123 D N 0.119 120.555 120.400 0.060 0.000 2.493 123 D HA -0.169 nan 4.640 nan 0.000 0.240 123 D C 0.848 177.180 176.300 0.053 0.000 1.142 123 D CA 2.469 56.594 54.000 0.209 0.000 0.872 123 D CB 0.044 40.947 40.800 0.173 0.000 1.173 123 D HN -0.434 7.759 8.370 -0.012 0.170 0.467 124 G N 2.507 111.299 108.800 -0.012 0.000 2.179 124 G HA2 -0.450 nan 3.960 nan 0.000 0.260 124 G HA3 -0.450 nan 3.960 nan 0.000 0.260 124 G C -0.053 174.418 174.900 -0.716 0.000 0.977 124 G CA 1.303 46.112 45.100 -0.484 0.000 0.641 124 G HN 0.702 9.096 8.290 0.175 0.000 0.533 125 K N -1.928 118.358 120.400 -0.189 0.000 2.412 125 K HA 0.164 nan 4.320 nan 0.000 0.202 125 K C -0.891 175.690 176.600 -0.031 0.000 1.102 125 K CA 0.067 56.274 56.287 -0.134 0.000 1.027 125 K CB 1.894 34.386 32.500 -0.014 0.000 0.931 125 K HN -0.267 7.942 8.250 0.054 0.073 0.557 126 H N -1.552 117.796 119.070 0.463 0.000 2.771 126 H HA 0.121 nan 4.556 nan 0.000 0.361 126 H C -1.748 173.915 175.328 0.559 0.000 1.108 126 H CA -0.701 55.657 56.048 0.518 0.000 1.201 126 H CB 3.282 33.373 29.762 0.548 0.000 1.681 126 H HN -0.618 7.986 8.280 0.540 0.000 0.534 127 V N 3.747 123.901 119.914 0.400 0.000 2.488 127 V HA -0.002 nan 4.120 nan 0.000 0.277 127 V C -0.859 175.364 176.094 0.214 0.000 1.046 127 V CA -0.105 62.293 62.300 0.163 0.000 0.986 127 V CB 0.540 32.312 31.823 -0.084 0.000 0.989 127 V HN 0.447 8.830 8.190 0.321 0.000 0.475 128 V N 6.309 126.274 119.914 0.085 0.000 2.498 128 V HA 0.387 nan 4.120 nan 0.000 0.279 128 V C -0.228 175.951 176.094 0.142 0.000 1.048 128 V CA 0.300 62.574 62.300 -0.044 0.000 0.967 128 V CB -0.116 31.569 31.823 -0.230 0.000 0.988 128 V HN 0.453 8.686 8.190 0.072 0.000 0.473 129 F N 1.365 121.278 119.950 -0.061 0.000 2.915 129 F HA 0.536 nan 4.527 nan 0.000 0.347 129 F C -1.739 173.971 175.800 -0.150 0.000 1.104 129 F CA -1.506 56.484 58.000 -0.016 0.000 1.126 129 F CB 2.581 41.531 39.000 -0.083 0.000 1.145 129 F HN 0.534 8.594 8.300 -0.400 0.000 0.541 130 G N -1.288 107.092 108.800 -0.700 0.000 2.559 130 G HA2 0.505 nan 3.960 nan 0.000 0.291 130 G HA3 0.505 nan 3.960 nan 0.000 0.291 130 G C -3.311 171.136 174.900 -0.755 0.000 1.424 130 G CA 0.413 44.865 45.100 -1.080 0.000 0.786 130 G HN -0.703 7.206 8.290 -0.634 0.000 0.485 131 K N -3.128 116.876 120.400 -0.660 0.000 2.508 131 K HA 0.755 nan 4.320 nan 0.000 0.260 131 K C -0.956 175.585 176.600 -0.098 0.000 0.949 131 K CA -2.053 54.096 56.287 -0.229 0.000 0.834 131 K CB 4.026 36.520 32.500 -0.009 0.000 1.365 131 K HN 0.364 8.135 8.250 -0.798 0.000 0.437 132 V N 3.241 123.154 119.914 -0.002 0.000 2.599 132 V HA -0.204 nan 4.120 nan 0.000 0.300 132 V C -0.300 175.738 176.094 -0.094 0.000 1.034 132 V CA 1.716 63.981 62.300 -0.059 0.000 1.115 132 V CB -0.877 30.903 31.823 -0.072 0.000 0.934 132 V HN 0.487 8.565 8.190 -0.007 0.108 0.485 133 K N 7.560 127.878 120.400 -0.137 0.000 2.161 133 K HA 0.054 nan 4.320 nan 0.000 0.205 133 K C 0.271 176.816 176.600 -0.092 0.000 1.035 133 K CA 0.896 57.131 56.287 -0.088 0.000 0.970 133 K CB 1.520 33.975 32.500 -0.075 0.000 0.866 133 K HN 0.689 8.691 8.250 -0.223 0.114 0.461 134 E N -2.307 117.815 120.200 -0.130 0.000 2.312 134 E HA 0.185 nan 4.350 nan 0.000 0.267 134 E C -0.968 175.547 176.600 -0.142 0.000 0.894 134 E CA -0.485 55.852 56.400 -0.105 0.000 0.773 134 E CB 2.346 31.999 29.700 -0.078 0.000 1.241 134 E HN -0.131 8.125 8.360 -0.173 0.000 0.432 135 G N 1.752 110.494 108.800 -0.098 0.000 2.135 135 G HA2 -0.283 nan 3.960 nan 0.000 0.183 135 G HA3 -0.283 nan 3.960 nan 0.000 0.183 135 G C 0.387 175.240 174.900 -0.078 0.000 1.004 135 G CA 0.360 45.407 45.100 -0.089 0.000 0.677 135 G HN 0.494 8.741 8.290 -0.072 0.000 0.512 136 M N 0.929 120.491 119.600 -0.063 0.000 2.202 136 M HA -0.267 nan 4.480 nan 0.000 0.262 136 M C 0.387 176.674 176.300 -0.023 0.000 1.063 136 M CA 1.308 56.584 55.300 -0.040 0.000 1.097 136 M CB -0.873 31.712 32.600 -0.027 0.000 1.382 136 M HN 0.119 8.372 8.290 -0.063 0.000 0.413 137 N N -1.623 117.065 118.700 -0.021 0.000 2.205 137 N HA -0.284 nan 4.740 nan 0.000 0.186 137 N C 2.177 177.685 175.510 -0.004 0.000 1.015 137 N CA 3.000 56.044 53.050 -0.011 0.000 0.862 137 N CB -1.292 37.189 38.487 -0.010 0.000 0.986 137 N HN 0.426 8.766 8.380 -0.026 0.024 0.429 138 I N -0.573 119.994 120.570 -0.005 0.000 2.353 138 I HA -0.200 nan 4.170 nan 0.000 0.248 138 I C 1.748 177.871 176.117 0.009 0.000 1.119 138 I CA 2.073 63.381 61.300 0.013 0.000 1.417 138 I CB -1.311 36.697 38.000 0.013 0.000 1.078 138 I HN 0.085 8.143 8.210 -0.019 0.141 0.421 139 V N 1.329 121.238 119.914 -0.009 0.000 2.358 139 V HA -0.379 nan 4.120 nan 0.000 0.246 139 V C 2.268 178.357 176.094 -0.008 0.000 1.047 139 V CA 4.407 66.699 62.300 -0.014 0.000 1.035 139 V CB -0.919 30.905 31.823 0.001 0.000 0.658 139 V HN -0.733 7.356 8.190 -0.018 0.091 0.452 140 E N -0.583 119.614 120.200 -0.004 0.000 2.085 140 E HA -0.395 nan 4.350 nan 0.000 0.194 140 E C 2.078 178.665 176.600 -0.022 0.000 0.994 140 E CA 3.261 59.655 56.400 -0.009 0.000 0.801 140 E CB -0.261 29.434 29.700 -0.008 0.000 0.743 140 E HN 0.101 8.458 8.360 -0.005 0.000 0.453 141 A N -1.505 121.311 122.820 -0.006 0.000 1.902 141 A HA -0.222 nan 4.320 nan 0.000 0.217 141 A C 2.790 180.396 177.584 0.036 0.000 1.181 141 A CA 2.693 54.728 52.037 -0.003 0.000 0.623 141 A CB -0.650 18.385 19.000 0.060 0.000 0.818 141 A HN -0.175 7.909 8.150 0.003 0.068 0.443 142 M N -1.055 118.603 119.600 0.096 0.000 2.108 142 M HA -0.453 nan 4.480 nan 0.000 0.261 142 M C 2.404 178.781 176.300 0.127 0.000 1.066 142 M CA 3.907 59.311 55.300 0.173 0.000 1.107 142 M CB -0.168 32.422 32.600 -0.017 0.000 1.356 142 M HN -0.030 8.206 8.290 0.051 0.086 0.406 143 E N -1.617 118.593 120.200 0.016 0.000 2.108 143 E HA -0.415 nan 4.350 nan 0.000 0.203 143 E C 2.537 179.113 176.600 -0.039 0.000 1.022 143 E CA 3.687 60.085 56.400 -0.003 0.000 0.823 143 E CB -0.782 28.911 29.700 -0.012 0.000 0.744 143 E HN 0.005 8.366 8.360 0.002 0.000 0.456 144 R N -2.932 117.470 120.500 -0.162 0.000 2.241 144 R HA -0.232 nan 4.340 nan 0.000 0.224 144 R C 2.095 178.170 176.300 -0.375 0.000 1.101 144 R CA 2.058 57.975 56.100 -0.306 0.000 0.995 144 R CB -0.061 29.965 30.300 -0.457 0.000 0.870 144 R HN -0.662 7.487 8.270 -0.162 0.024 0.463 145 F N -3.445 116.508 119.950 0.005 0.000 2.765 145 F HA 0.031 nan 4.527 nan 0.000 0.302 145 F C -0.576 175.234 175.800 0.017 0.000 1.111 145 F CA 0.429 58.436 58.000 0.012 0.000 1.359 145 F CB 0.101 39.109 39.000 0.014 0.000 1.097 145 F HN -0.312 7.820 8.300 -0.021 0.156 0.577 146 G N -1.716 107.164 108.800 0.132 0.000 2.531 146 G HA2 0.521 nan 3.960 nan 0.000 0.313 146 G HA3 0.521 nan 3.960 nan 0.000 0.313 146 G C -1.383 173.556 174.900 0.066 0.000 1.238 146 G CA -1.200 43.958 45.100 0.096 0.000 0.994 146 G HN -0.343 7.827 8.290 0.081 0.169 0.493 147 S N -2.307 113.431 115.700 0.062 0.000 2.685 147 S HA 0.229 nan 4.470 nan 0.000 0.282 147 S C 1.018 175.650 174.600 0.054 0.000 1.159 147 S CA -1.363 56.867 58.200 0.051 0.000 0.833 147 S CB 2.450 65.680 63.200 0.050 0.000 1.151 147 S HN -0.324 8.025 8.310 0.066 0.000 0.485 148 R N 1.347 121.873 120.500 0.044 0.000 2.127 148 R HA -0.210 nan 4.340 nan 0.000 0.238 148 R C -0.238 176.093 176.300 0.053 0.000 1.134 148 R CA 2.573 58.699 56.100 0.044 0.000 0.975 148 R CB -0.562 29.753 30.300 0.025 0.000 0.865 148 R HN 0.804 9.095 8.270 0.035 0.000 0.447 149 N N -5.743 112.986 118.700 0.049 0.000 2.270 149 N HA 0.027 nan 4.740 nan 0.000 0.198 149 N C 0.122 175.668 175.510 0.061 0.000 1.117 149 N CA -0.394 52.687 53.050 0.052 0.000 0.845 149 N CB 0.017 38.528 38.487 0.041 0.000 0.980 149 N HN -0.397 7.989 8.380 0.045 0.021 0.486 150 G N 0.171 109.009 108.800 0.063 0.000 2.232 150 G HA2 -0.401 nan 3.960 nan 0.000 0.226 150 G HA3 -0.401 nan 3.960 nan 0.000 0.226 150 G C -0.600 174.333 174.900 0.056 0.000 0.996 150 G CA 0.205 45.338 45.100 0.055 0.000 0.626 150 G HN 0.153 8.306 8.290 0.064 0.176 0.509 151 K N 2.954 123.391 120.400 0.062 0.000 2.350 151 K HA 0.101 nan 4.320 nan 0.000 0.279 151 K C -0.819 175.827 176.600 0.078 0.000 1.027 151 K CA -0.198 56.130 56.287 0.068 0.000 0.969 151 K CB 0.240 32.777 32.500 0.062 0.000 0.954 151 K HN -0.546 7.692 8.250 0.058 0.048 0.474 152 T N -2.584 112.022 114.554 0.087 0.000 2.913 152 T HA 0.375 nan 4.350 nan 0.000 0.287 152 T C 0.353 175.113 174.700 0.101 0.000 1.008 152 T CA -1.753 60.413 62.100 0.109 0.000 1.067 152 T CB 0.831 69.763 68.868 0.107 0.000 0.996 152 T HN -0.026 8.264 8.240 0.085 0.000 0.513 153 S N 0.031 115.813 115.700 0.137 0.000 2.503 153 S HA -0.079 nan 4.470 nan 0.000 0.217 153 S C 0.123 174.764 174.600 0.068 0.000 0.999 153 S CA 0.907 59.176 58.200 0.115 0.000 0.914 153 S CB 0.742 64.037 63.200 0.159 0.000 0.782 153 S HN 0.589 9.020 8.310 0.202 0.000 0.520 154 K N 0.060 120.466 120.400 0.009 0.000 2.443 154 K HA 0.342 nan 4.320 nan 0.000 0.251 154 K C -2.174 174.360 176.600 -0.110 0.000 0.972 154 K CA -1.751 54.468 56.287 -0.113 0.000 0.833 154 K CB 2.874 35.161 32.500 -0.354 0.000 1.317 154 K HN -0.777 7.455 8.250 0.036 0.040 0.441 155 K N 3.576 123.923 120.400 -0.088 0.000 2.315 155 K HA -0.017 nan 4.320 nan 0.000 0.291 155 K C -0.844 175.723 176.600 -0.054 0.000 1.074 155 K CA -0.179 56.086 56.287 -0.038 0.000 0.936 155 K CB 0.290 32.777 32.500 -0.022 0.000 1.049 155 K HN 0.204 8.720 8.250 -0.090 -0.320 0.471 156 I N 8.001 128.575 120.570 0.007 0.000 2.312 156 I HA 0.303 nan 4.170 nan 0.000 0.291 156 I C -0.940 175.289 176.117 0.187 0.000 1.031 156 I CA -1.850 59.485 61.300 0.057 0.000 1.293 156 I CB -1.342 36.720 38.000 0.103 0.000 1.403 156 I HN 0.100 8.339 8.210 0.049 0.000 0.484 157 T N 9.131 123.770 114.554 0.141 0.000 2.887 157 T HA 0.642 nan 4.350 nan 0.000 0.288 157 T C -0.986 173.799 174.700 0.141 0.000 1.021 157 T CA -0.898 61.280 62.100 0.129 0.000 1.000 157 T CB 3.040 71.943 68.868 0.059 0.000 1.034 157 T HN 0.745 9.038 8.240 0.088 0.000 0.467 158 I N 4.270 124.882 120.570 0.071 0.000 2.260 158 I HA 0.157 nan 4.170 nan 0.000 0.297 158 I C -0.642 175.477 176.117 0.003 0.000 1.143 158 I CA -0.326 60.966 61.300 -0.013 0.000 1.271 158 I CB -1.043 36.780 38.000 -0.295 0.000 1.461 158 I HN 0.675 8.903 8.210 0.031 0.000 0.530 159 A N 8.802 131.656 122.820 0.057 0.000 1.898 159 A HA -0.224 nan 4.320 nan 0.000 0.216 159 A C -0.750 176.871 177.584 0.062 0.000 1.181 159 A CA 2.955 55.027 52.037 0.057 0.000 0.620 159 A CB 0.378 19.422 19.000 0.073 0.000 0.819 159 A HN 0.953 9.157 8.150 0.090 0.000 0.442 160 D N -5.097 115.364 120.400 0.102 0.000 2.583 160 D HA 0.359 nan 4.640 nan 0.000 0.248 160 D C -2.730 173.619 176.300 0.083 0.000 1.209 160 D CA -0.636 53.435 54.000 0.119 0.000 0.848 160 D CB 3.499 44.438 40.800 0.230 0.000 1.431 160 D HN -0.758 7.692 8.370 0.133 0.000 0.436 161 C N -3.348 115.893 119.300 -0.098 0.000 3.303 161 C HA 0.994 nan 4.460 nan 0.000 0.340 161 C C -1.741 172.858 174.990 -0.652 0.000 1.274 161 C CA -3.166 55.569 59.018 -0.472 0.000 1.234 161 C CB 4.069 31.747 27.740 -0.102 0.000 1.532 161 C HN 0.325 8.531 8.230 -0.039 0.000 0.483 162 G N -1.324 106.876 108.800 -1.001 0.000 2.325 162 G HA2 0.135 nan 3.960 nan 0.000 0.295 162 G HA3 0.135 nan 3.960 nan 0.000 0.295 162 G C -3.587 171.174 174.900 -0.232 0.000 1.274 162 G CA 0.571 45.423 45.100 -0.414 0.000 0.857 162 G HN -0.161 7.358 8.290 -1.286 0.000 0.499 163 Q N -0.782 119.044 119.800 0.042 0.000 2.235 163 Q HA 0.653 nan 4.340 nan 0.000 0.256 163 Q C -0.663 175.476 176.000 0.231 0.000 0.951 163 Q CA -1.455 54.417 55.803 0.115 0.000 0.890 163 Q CB 1.851 30.623 28.738 0.057 0.000 1.279 163 Q HN -0.129 8.185 8.270 0.075 0.000 0.444 164 L N 4.148 125.498 121.223 0.211 0.000 2.547 164 L HA 0.289 nan 4.340 nan 0.000 0.218 164 L C -0.351 176.573 176.870 0.090 0.000 1.048 164 L CA 0.836 55.775 54.840 0.166 0.000 0.859 164 L CB 2.004 44.160 42.059 0.161 0.000 1.128 164 L HN 0.800 9.133 8.230 0.173 0.000 0.483 165 E N 0.000 120.246 120.200 0.077 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.430 56.400 0.051 0.000 0.976 165 E CB 0.000 29.724 29.700 0.040 0.000 0.812 165 E HN 0.000 8.414 8.360 0.089 0.000 0.440