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 2gyb_1_Q DATA FIRST_RESID 5 DATA SEQUENCE RTLQGRVVSD KMEKSIVVAI ERFVKHPIYG KFIKRTTKLH VHDENNECGI DATA SEQUENCE GDVVEIRECR PLSKTKSWTL VRVVEKAVL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.354 176.300 0.090 0.000 0.893 5 R CA 0.000 56.159 56.100 0.098 0.000 0.921 5 R CB 0.000 30.368 30.300 0.114 0.000 0.687 6 T N 3.915 118.500 114.554 0.053 0.000 2.744 6 T HA 0.631 4.981 4.350 0.000 0.000 0.291 6 T C -0.184 174.518 174.700 0.003 0.000 0.957 6 T CA -0.453 61.666 62.100 0.033 0.000 1.002 6 T CB 0.683 69.567 68.868 0.028 0.000 0.919 6 T HN 0.145 nan 8.240 nan 0.000 0.468 7 L N 2.972 124.178 121.223 -0.028 0.000 2.362 7 L HA 0.550 4.890 4.340 0.000 0.000 0.271 7 L C -0.012 176.825 176.870 -0.056 0.000 1.002 7 L CA -0.633 54.169 54.840 -0.063 0.000 0.818 7 L CB 1.993 43.965 42.059 -0.146 0.000 1.298 7 L HN 0.544 nan 8.230 nan 0.000 0.420 8 Q N 0.747 120.522 119.800 -0.042 0.000 2.316 8 Q HA 0.775 5.115 4.340 0.000 0.000 0.264 8 Q C -0.630 175.346 176.000 -0.039 0.000 0.987 8 Q CA -0.371 55.414 55.803 -0.031 0.000 0.852 8 Q CB 1.948 30.679 28.738 -0.012 0.000 1.287 8 Q HN 0.868 nan 8.270 nan 0.000 0.448 9 G N 2.761 111.536 108.800 -0.042 0.000 2.731 9 G HA2 0.554 4.514 3.960 0.000 0.000 0.309 9 G HA3 0.554 4.514 3.960 0.000 0.000 0.309 9 G C -1.492 173.387 174.900 -0.036 0.000 1.273 9 G CA -0.817 44.256 45.100 -0.045 0.000 0.798 9 G HN 0.572 nan 8.290 nan 0.000 0.509 10 R N -1.146 119.330 120.500 -0.040 0.000 2.803 10 R HA 0.576 4.917 4.340 0.000 0.000 0.276 10 R C -1.109 175.165 176.300 -0.042 0.000 0.978 10 R CA -0.796 55.284 56.100 -0.033 0.000 0.939 10 R CB 2.721 33.006 30.300 -0.025 0.000 1.179 10 R HN 0.232 nan 8.270 nan 0.000 0.472 11 V N 3.687 123.580 119.914 -0.036 0.000 2.313 11 V HA 0.008 4.128 4.120 0.000 0.000 0.252 11 V C 1.232 177.303 176.094 -0.038 0.000 1.112 11 V CA -0.030 62.246 62.300 -0.040 0.000 0.984 11 V CB 0.812 32.616 31.823 -0.031 0.000 1.157 11 V HN 0.727 nan 8.190 nan 0.000 0.493 12 V N 1.523 121.409 119.914 -0.048 0.000 3.573 12 V HA 0.310 4.430 4.120 0.000 0.000 0.270 12 V C 0.687 176.758 176.094 -0.040 0.000 1.221 12 V CA 0.715 62.991 62.300 -0.041 0.000 1.163 12 V CB 0.100 31.895 31.823 -0.045 0.000 0.847 12 V HN 0.657 nan 8.190 nan 0.000 0.468 13 S N -0.544 115.130 115.700 -0.045 0.000 2.556 13 S HA 0.475 4.945 4.470 0.000 0.000 0.280 13 S C -1.285 173.296 174.600 -0.032 0.000 1.141 13 S CA -0.053 58.125 58.200 -0.037 0.000 0.883 13 S CB 1.930 65.104 63.200 -0.043 0.000 1.103 13 S HN 0.505 nan 8.310 nan 0.000 0.453 14 D N 1.893 122.282 120.400 -0.018 0.000 2.865 14 D HA 0.346 4.986 4.640 0.000 0.000 0.347 14 D C 0.944 177.243 176.300 -0.002 0.000 1.498 14 D CA -0.287 53.706 54.000 -0.012 0.000 0.787 14 D CB 0.324 41.117 40.800 -0.013 0.000 1.190 14 D HN 0.280 nan 8.370 nan 0.000 0.445 15 K N -0.089 120.313 120.400 0.002 0.000 2.007 15 K HA 0.086 4.406 4.320 0.000 0.000 0.206 15 K C 1.090 177.702 176.600 0.019 0.000 1.047 15 K CA 0.729 57.022 56.287 0.010 0.000 0.937 15 K CB -0.352 32.156 32.500 0.012 0.000 0.718 15 K HN 0.342 nan 8.250 nan 0.000 0.438 16 M N 1.879 121.496 119.600 0.030 0.000 2.184 16 M HA -0.026 4.454 4.480 0.000 0.000 0.296 16 M C 0.544 176.867 176.300 0.038 0.000 1.165 16 M CA 0.303 55.629 55.300 0.044 0.000 1.175 16 M CB 0.184 32.826 32.600 0.071 0.000 1.392 16 M HN 0.111 nan 8.290 nan 0.000 0.457 17 E N 0.575 120.802 120.200 0.044 0.000 2.197 17 E HA 0.275 4.625 4.350 0.000 0.000 0.281 17 E C -0.660 175.974 176.600 0.056 0.000 0.995 17 E CA -0.784 55.639 56.400 0.039 0.000 0.808 17 E CB 0.924 30.646 29.700 0.036 0.000 1.093 17 E HN 0.621 nan 8.360 nan 0.000 0.394 18 K N 0.794 121.213 120.400 0.032 0.000 3.363 18 K HA -0.165 4.155 4.320 0.000 0.000 0.313 18 K C -0.748 175.895 176.600 0.072 0.000 1.259 18 K CA 1.152 57.450 56.287 0.018 0.000 0.942 18 K CB -1.500 31.067 32.500 0.112 0.000 1.229 18 K HN 0.533 nan 8.250 nan 0.000 0.440 19 S N 0.473 116.220 115.700 0.080 0.000 2.756 19 S HA 0.565 5.035 4.470 0.000 0.000 0.303 19 S C -0.721 173.920 174.600 0.067 0.000 1.135 19 S CA -0.808 57.464 58.200 0.119 0.000 1.066 19 S CB 1.193 64.488 63.200 0.159 0.000 1.008 19 S HN 0.165 nan 8.310 nan 0.000 0.482 20 I N 3.000 123.599 120.570 0.048 0.000 2.465 20 I HA 0.400 4.570 4.170 0.000 0.000 0.291 20 I C -0.191 175.898 176.117 -0.046 0.000 1.014 20 I CA -0.909 60.388 61.300 -0.006 0.000 1.093 20 I CB 1.983 39.975 38.000 -0.014 0.000 1.267 20 I HN 0.468 nan 8.210 nan 0.000 0.431 21 V N 4.914 124.750 119.914 -0.131 0.000 2.432 21 V HA 0.660 4.781 4.120 0.000 0.000 0.275 21 V C -0.269 175.740 176.094 -0.141 0.000 1.043 21 V CA -0.574 61.584 62.300 -0.236 0.000 0.925 21 V CB 1.165 32.761 31.823 -0.379 0.000 0.985 21 V HN 0.388 nan 8.190 nan 0.000 0.466 22 V N 4.901 124.739 119.914 -0.127 0.000 2.370 22 V HA 0.692 4.812 4.120 0.000 0.000 0.283 22 V C 0.773 176.797 176.094 -0.117 0.000 1.023 22 V CA -0.113 62.124 62.300 -0.104 0.000 0.857 22 V CB 1.415 33.180 31.823 -0.097 0.000 0.985 22 V HN 1.206 nan 8.190 nan 0.000 0.443 23 A N 7.272 130.037 122.820 -0.091 0.000 2.666 23 A HA 0.606 4.926 4.320 0.000 0.000 0.312 23 A C 0.139 177.679 177.584 -0.074 0.000 1.471 23 A CA -0.379 51.610 52.037 -0.081 0.000 1.134 23 A CB -0.493 18.471 19.000 -0.061 0.000 1.129 23 A HN 0.912 nan 8.150 nan 0.000 0.539 24 I N -0.456 120.056 120.570 -0.096 0.000 2.474 24 I HA 0.579 4.749 4.170 0.000 0.000 0.287 24 I C -0.014 176.068 176.117 -0.057 0.000 1.048 24 I CA -0.407 60.845 61.300 -0.081 0.000 1.383 24 I CB 1.139 39.065 38.000 -0.123 0.000 1.412 24 I HN 0.608 nan 8.210 nan 0.000 0.531 25 E N 6.277 126.466 120.200 -0.019 0.000 2.266 25 E HA 0.612 4.962 4.350 0.000 0.000 0.268 25 E C -1.174 175.458 176.600 0.054 0.000 0.879 25 E CA -1.023 55.370 56.400 -0.012 0.000 0.762 25 E CB 1.983 31.687 29.700 0.007 0.000 1.199 25 E HN 0.863 nan 8.360 nan 0.000 0.422 26 R N 1.747 122.250 120.500 0.005 0.000 2.855 26 R HA 0.574 4.914 4.340 0.000 0.000 0.266 26 R C -1.490 174.838 176.300 0.046 0.000 1.034 26 R CA -0.789 55.390 56.100 0.131 0.000 0.944 26 R CB 0.947 31.285 30.300 0.064 0.000 1.219 26 R HN 0.222 nan 8.270 nan 0.000 0.474 27 F N 0.585 120.570 119.950 0.058 0.000 2.496 27 F HA 0.504 5.031 4.527 0.000 0.000 0.341 27 F C -0.716 175.148 175.800 0.107 0.000 1.134 27 F CA -0.726 57.344 58.000 0.117 0.000 0.968 27 F CB 2.423 41.535 39.000 0.186 0.000 1.205 27 F HN 0.201 nan 8.300 nan 0.000 0.436 28 V N 3.077 123.079 119.914 0.147 0.000 2.823 28 V HA 0.464 4.584 4.120 0.000 0.000 0.312 28 V C -0.413 175.633 176.094 -0.079 0.000 1.072 28 V CA -1.438 60.876 62.300 0.023 0.000 0.937 28 V CB 2.352 34.164 31.823 -0.018 0.000 1.013 28 V HN 0.650 nan 8.190 nan 0.000 0.430 29 K N 2.286 122.558 120.400 -0.214 0.000 2.202 29 K HA 0.349 4.669 4.320 0.000 0.000 0.264 29 K C -0.079 176.476 176.600 -0.075 0.000 1.010 29 K CA -0.520 55.603 56.287 -0.272 0.000 0.940 29 K CB 0.850 33.131 32.500 -0.366 0.000 0.983 29 K HN 0.764 nan 8.250 nan 0.000 0.475 30 H N 3.583 122.606 119.070 -0.078 0.000 2.803 30 H HA 0.049 4.605 4.556 0.000 0.000 0.330 30 H C -1.618 173.720 175.328 0.017 0.000 1.057 30 H CA -1.995 54.051 56.048 -0.005 0.000 1.458 30 H CB 1.360 31.151 29.762 0.049 0.000 1.470 30 H HN 0.555 nan 8.280 nan 0.000 0.560 31 P HA -0.131 nan 4.420 nan 0.000 0.223 31 P C 0.812 178.257 177.300 0.243 0.000 1.144 31 P CA 0.988 64.159 63.100 0.119 0.000 0.783 31 P CB 0.681 32.383 31.700 0.004 0.000 0.771 32 I N -2.473 118.430 120.570 0.556 0.000 3.523 32 I HA 0.012 4.182 4.170 0.000 0.000 0.244 32 I C 2.461 178.611 176.117 0.056 0.000 1.110 32 I CA 0.707 62.142 61.300 0.226 0.000 1.517 32 I CB -1.272 36.840 38.000 0.186 0.000 1.505 32 I HN -0.287 nan 8.210 nan 0.000 0.460 33 Y N 1.269 121.433 120.300 -0.226 0.000 2.145 33 Y HA 0.094 4.644 4.550 0.000 0.000 0.286 33 Y C 2.229 178.098 175.900 -0.051 0.000 1.145 33 Y CA 1.313 59.301 58.100 -0.188 0.000 1.148 33 Y CB -0.944 37.325 38.460 -0.318 0.000 0.981 33 Y HN 0.356 nan 8.280 nan 0.000 0.507 34 G N -0.628 108.289 108.800 0.195 0.000 2.232 34 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 34 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 34 G C 0.166 175.083 174.900 0.029 0.000 0.996 34 G CA -0.034 45.114 45.100 0.081 0.000 0.626 34 G HN 0.490 nan 8.290 nan 0.000 0.509 35 K N 1.022 121.499 120.400 0.128 0.000 2.382 35 K HA 0.564 4.884 4.320 0.000 0.000 0.275 35 K C -0.005 176.689 176.600 0.157 0.000 1.009 35 K CA -0.548 55.847 56.287 0.179 0.000 0.970 35 K CB 0.167 32.769 32.500 0.170 0.000 0.934 35 K HN 0.047 nan 8.250 nan 0.000 0.479 36 F N 2.355 122.369 119.950 0.107 0.000 2.572 36 F HA 0.154 4.681 4.527 0.000 0.000 0.370 36 F C 0.837 176.684 175.800 0.078 0.000 1.103 36 F CA -0.449 57.626 58.000 0.124 0.000 1.286 36 F CB -0.052 39.062 39.000 0.191 0.000 1.105 36 F HN 0.503 nan 8.300 nan 0.000 0.583 37 I N 0.142 120.812 120.570 0.166 0.000 2.608 37 I HA 0.523 4.694 4.170 0.000 0.000 0.295 37 I C -0.833 175.197 176.117 -0.145 0.000 1.049 37 I CA -1.199 60.112 61.300 0.018 0.000 1.063 37 I CB 2.109 40.099 38.000 -0.016 0.000 1.248 37 I HN 0.477 nan 8.210 nan 0.000 0.424 38 K N 5.168 125.417 120.400 -0.252 0.000 2.201 38 K HA 0.503 4.823 4.320 0.000 0.000 0.278 38 K C -1.053 175.373 176.600 -0.289 0.000 1.027 38 K CA -0.601 55.398 56.287 -0.481 0.000 0.909 38 K CB 0.782 33.011 32.500 -0.453 0.000 1.062 38 K HN 0.643 nan 8.250 nan 0.000 0.465 39 R N 2.384 122.712 120.500 -0.287 0.000 2.522 39 R HA 0.239 4.579 4.340 0.000 0.000 0.283 39 R C -0.839 175.378 176.300 -0.138 0.000 1.074 39 R CA -0.665 55.335 56.100 -0.166 0.000 0.925 39 R CB 1.732 31.959 30.300 -0.121 0.000 1.205 39 R HN 0.795 nan 8.270 nan 0.000 0.436 40 T N 0.112 114.603 114.554 -0.105 0.000 2.940 40 T HA 0.750 5.100 4.350 0.000 0.000 0.288 40 T C -0.789 173.871 174.700 -0.068 0.000 1.045 40 T CA -0.192 61.858 62.100 -0.083 0.000 1.018 40 T CB 1.429 70.253 68.868 -0.073 0.000 1.151 40 T HN 0.455 nan 8.240 nan 0.000 0.529 41 T N 2.742 117.253 114.554 -0.072 0.000 3.041 41 T HA 0.414 4.764 4.350 0.000 0.000 0.321 41 T C -1.322 173.326 174.700 -0.086 0.000 1.184 41 T CA -0.828 61.231 62.100 -0.069 0.000 1.050 41 T CB 1.466 70.286 68.868 -0.080 0.000 1.159 41 T HN 0.562 nan 8.240 nan 0.000 0.469 42 K N 2.602 122.970 120.400 -0.053 0.000 2.227 42 K HA 0.647 4.967 4.320 0.000 0.000 0.280 42 K C -0.809 175.770 176.600 -0.036 0.000 1.041 42 K CA -0.568 55.681 56.287 -0.063 0.000 0.905 42 K CB 1.037 33.516 32.500 -0.036 0.000 1.068 42 K HN 0.397 nan 8.250 nan 0.000 0.470 43 L N 3.655 124.814 121.223 -0.107 0.000 2.381 43 L HA 0.314 4.654 4.340 0.000 0.000 0.274 43 L C -0.723 176.197 176.870 0.083 0.000 0.988 43 L CA -1.091 53.721 54.840 -0.047 0.000 0.824 43 L CB 1.410 43.158 42.059 -0.518 0.000 1.263 43 L HN 0.588 nan 8.230 nan 0.000 0.410 44 H N 2.105 121.298 119.070 0.205 0.000 3.109 44 H HA 0.259 4.815 4.556 0.000 0.000 0.266 44 H C 0.042 175.526 175.328 0.259 0.000 1.334 44 H CA -0.381 55.780 56.048 0.188 0.000 1.456 44 H CB 0.277 30.138 29.762 0.164 0.000 1.587 44 H HN 0.352 nan 8.280 nan 0.000 0.500 45 V N 0.441 120.512 119.914 0.261 0.000 2.785 45 V HA 0.271 4.391 4.120 0.000 0.000 0.300 45 V C 0.467 176.702 176.094 0.234 0.000 1.062 45 V CA -0.967 61.494 62.300 0.269 0.000 1.029 45 V CB 1.341 33.264 31.823 0.168 0.000 1.024 45 V HN 0.671 nan 8.190 nan 0.000 0.477 46 H N 2.137 121.287 119.070 0.132 0.000 2.525 46 H HA 0.585 5.141 4.556 0.000 0.000 0.339 46 H C -0.815 174.552 175.328 0.065 0.000 1.109 46 H CA 0.091 56.191 56.048 0.087 0.000 1.352 46 H CB 1.387 31.191 29.762 0.069 0.000 1.461 46 H HN 1.006 nan 8.280 nan 0.000 0.533 47 D N 3.014 123.076 120.400 -0.563 0.000 2.823 47 D HA 0.036 4.676 4.640 0.000 0.000 0.255 47 D C 0.714 176.738 176.300 -0.460 0.000 1.257 47 D CA -0.174 53.579 54.000 -0.412 0.000 0.803 47 D CB 0.099 40.806 40.800 -0.153 0.000 1.384 47 D HN 0.818 nan 8.370 nan 0.000 0.541 48 E N 0.566 120.343 120.200 -0.706 0.000 2.097 48 E HA -0.266 4.084 4.350 0.000 0.000 0.196 48 E C 0.577 177.114 176.600 -0.105 0.000 1.000 48 E CA 1.093 57.338 56.400 -0.258 0.000 0.804 48 E CB -0.348 29.342 29.700 -0.018 0.000 0.740 48 E HN 0.438 nan 8.360 nan 0.000 0.454 49 N N 1.643 120.282 118.700 -0.101 0.000 2.515 49 N HA -0.065 4.675 4.740 0.000 0.000 0.191 49 N C -0.475 175.007 175.510 -0.047 0.000 1.182 49 N CA 0.378 53.397 53.050 -0.051 0.000 0.879 49 N CB -0.374 38.091 38.487 -0.037 0.000 0.984 49 N HN 0.336 nan 8.380 nan 0.000 0.453 50 N N 1.018 119.679 118.700 -0.065 0.000 2.693 50 N HA -0.300 4.440 4.740 0.000 0.000 0.250 50 N C 0.397 175.887 175.510 -0.033 0.000 1.033 50 N CA 1.059 54.082 53.050 -0.045 0.000 0.747 50 N CB -1.493 36.978 38.487 -0.026 0.000 0.964 50 N HN 0.528 nan 8.380 nan 0.000 0.540 51 E N -0.490 119.688 120.200 -0.038 0.000 2.051 51 E HA -0.111 4.239 4.350 0.000 0.000 0.189 51 E C 0.383 176.969 176.600 -0.023 0.000 0.979 51 E CA 1.006 57.391 56.400 -0.026 0.000 0.803 51 E CB 0.017 29.702 29.700 -0.025 0.000 0.761 51 E HN 0.667 nan 8.360 nan 0.000 0.451 52 C N 1.002 120.286 119.300 -0.027 0.000 2.637 52 C HA 0.743 5.203 4.460 0.000 0.000 0.418 52 C C 0.818 175.796 174.990 -0.021 0.000 1.319 52 C CA -0.483 58.522 59.018 -0.022 0.000 1.949 52 C CB 0.067 27.793 27.740 -0.023 0.000 2.639 52 C HN 0.351 nan 8.230 nan 0.000 0.594 53 G N 2.312 111.101 108.800 -0.017 0.000 3.013 53 G HA2 0.599 4.559 3.960 0.000 0.000 0.278 53 G HA3 0.599 4.559 3.960 0.000 0.000 0.278 53 G C -0.718 174.172 174.900 -0.017 0.000 1.353 53 G CA -1.150 43.941 45.100 -0.016 0.000 1.043 53 G HN 1.128 nan 8.290 nan 0.000 0.523 54 I N 0.280 120.841 120.570 -0.016 0.000 2.683 54 I HA 0.352 4.522 4.170 0.000 0.000 0.286 54 I C 1.311 177.419 176.117 -0.016 0.000 1.175 54 I CA 1.761 63.050 61.300 -0.018 0.000 1.429 54 I CB 0.583 38.574 38.000 -0.016 0.000 1.371 54 I HN 1.145 nan 8.210 nan 0.000 0.569 55 G N 4.984 113.773 108.800 -0.017 0.000 2.176 55 G HA2 -0.208 3.752 3.960 0.000 0.000 0.232 55 G HA3 -0.208 3.752 3.960 0.000 0.000 0.232 55 G C -0.160 174.732 174.900 -0.015 0.000 0.986 55 G CA -0.107 44.984 45.100 -0.015 0.000 0.643 55 G HN 0.673 nan 8.290 nan 0.000 0.522 56 D N 0.774 121.164 120.400 -0.016 0.000 2.280 56 D HA 0.424 5.064 4.640 0.000 0.000 0.243 56 D C 0.279 176.569 176.300 -0.017 0.000 1.129 56 D CA -0.105 53.886 54.000 -0.015 0.000 0.848 56 D CB 2.057 42.848 40.800 -0.015 0.000 1.107 56 D HN 0.052 nan 8.370 nan 0.000 0.471 57 V N 4.107 124.012 119.914 -0.015 0.000 2.299 57 V HA 0.094 4.214 4.120 0.000 0.000 0.255 57 V C 0.760 176.846 176.094 -0.014 0.000 1.100 57 V CA -0.439 61.852 62.300 -0.016 0.000 0.938 57 V CB 0.523 32.338 31.823 -0.012 0.000 1.139 57 V HN 0.323 nan 8.190 nan 0.000 0.490 58 V N 2.086 121.990 119.914 -0.017 0.000 3.211 58 V HA 0.678 4.798 4.120 0.000 0.000 0.319 58 V C -0.080 176.006 176.094 -0.014 0.000 1.096 58 V CA -0.948 61.344 62.300 -0.012 0.000 1.029 58 V CB 1.812 33.629 31.823 -0.010 0.000 1.137 58 V HN 0.682 nan 8.190 nan 0.000 0.453 59 E N 0.590 120.787 120.200 -0.005 0.000 2.214 59 E HA 0.650 5.000 4.350 0.000 0.000 0.274 59 E C -1.515 175.088 176.600 0.005 0.000 0.977 59 E CA -0.629 55.769 56.400 -0.003 0.000 0.827 59 E CB 2.036 31.739 29.700 0.006 0.000 1.130 59 E HN 0.562 nan 8.360 nan 0.000 0.394 60 I N 1.912 122.479 120.570 -0.005 0.000 2.498 60 I HA 0.351 4.521 4.170 0.000 0.000 0.290 60 I C -0.240 175.914 176.117 0.062 0.000 1.032 60 I CA -0.354 60.956 61.300 0.016 0.000 1.073 60 I CB 1.631 39.581 38.000 -0.083 0.000 1.251 60 I HN 0.286 nan 8.210 nan 0.000 0.426 61 R N 3.667 124.256 120.500 0.148 0.000 2.807 61 R HA 0.527 4.867 4.340 0.000 0.000 0.276 61 R C -0.854 175.636 176.300 0.317 0.000 0.979 61 R CA -1.045 55.165 56.100 0.184 0.000 0.928 61 R CB 1.989 32.359 30.300 0.118 0.000 1.191 61 R HN 0.540 nan 8.270 nan 0.000 0.471 62 E N 1.280 121.660 120.200 0.300 0.000 2.344 62 E HA 0.146 4.496 4.350 0.000 0.000 0.270 62 E C -0.541 176.105 176.600 0.076 0.000 1.021 62 E CA 0.038 56.573 56.400 0.224 0.000 0.887 62 E CB 0.674 30.469 29.700 0.159 0.000 0.997 62 E HN 0.385 nan 8.360 nan 0.000 0.429 63 C N 1.875 121.166 119.300 -0.015 0.000 3.318 63 C HA 0.421 4.881 4.460 0.000 0.000 0.329 63 C C -0.210 174.725 174.990 -0.092 0.000 1.449 63 C CA -1.050 57.954 59.018 -0.023 0.000 1.397 63 C CB 1.454 29.209 27.740 0.025 0.000 1.810 63 C HN 0.763 nan 8.230 nan 0.000 0.449 64 R N 1.667 122.125 120.500 -0.069 0.000 2.480 64 R HA 0.160 4.500 4.340 0.000 0.000 0.303 64 R C -2.517 173.708 176.300 -0.125 0.000 0.985 64 R CA -0.849 55.197 56.100 -0.090 0.000 1.051 64 R CB -0.411 29.849 30.300 -0.066 0.000 0.935 64 R HN 0.370 nan 8.270 nan 0.000 0.410 65 P HA -0.111 nan 4.420 nan 0.000 0.247 65 P C 0.188 177.403 177.300 -0.141 0.000 1.147 65 P CA 0.149 63.141 63.100 -0.180 0.000 0.964 65 P CB 0.195 31.791 31.700 -0.174 0.000 0.944 66 L N 3.401 124.539 121.223 -0.142 0.000 2.191 66 L HA -0.108 4.232 4.340 0.000 0.000 0.212 66 L C 0.818 177.620 176.870 -0.113 0.000 1.103 66 L CA 1.893 56.644 54.840 -0.149 0.000 0.769 66 L CB -0.285 41.652 42.059 -0.203 0.000 0.908 66 L HN 0.442 nan 8.230 nan 0.000 0.438 67 S N -2.881 112.757 115.700 -0.104 0.000 2.873 67 S HA 0.268 4.738 4.470 0.000 0.000 0.303 67 S C 0.489 175.030 174.600 -0.099 0.000 1.222 67 S CA -0.245 57.904 58.200 -0.085 0.000 0.923 67 S CB 0.777 63.939 63.200 -0.062 0.000 1.286 67 S HN 0.203 nan 8.310 nan 0.000 0.571 68 K N -0.559 119.790 120.400 -0.086 0.000 2.116 68 K HA 0.079 4.399 4.320 0.000 0.000 0.203 68 K C 1.710 178.249 176.600 -0.102 0.000 1.052 68 K CA 1.570 57.804 56.287 -0.089 0.000 0.952 68 K CB -0.676 31.783 32.500 -0.069 0.000 0.729 68 K HN 0.505 nan 8.250 nan 0.000 0.446 69 T N 0.084 114.573 114.554 -0.109 0.000 3.037 69 T HA 0.130 4.480 4.350 0.000 0.000 0.251 69 T C -0.102 174.564 174.700 -0.057 0.000 1.079 69 T CA -0.125 61.897 62.100 -0.130 0.000 1.067 69 T CB 0.142 68.837 68.868 -0.288 0.000 0.948 69 T HN 0.121 nan 8.240 nan 0.000 0.496 70 K N 2.000 122.368 120.400 -0.053 0.000 2.316 70 K HA 0.396 4.716 4.320 0.000 0.000 0.267 70 K C 0.025 176.528 176.600 -0.162 0.000 1.025 70 K CA -0.307 55.990 56.287 0.017 0.000 0.896 70 K CB 1.526 34.071 32.500 0.075 0.000 1.124 70 K HN 0.154 nan 8.250 nan 0.000 0.451 71 S N 1.628 117.091 115.700 -0.395 0.000 3.031 71 S HA 0.264 4.735 4.470 0.000 0.000 0.253 71 S C -0.405 173.717 174.600 -0.796 0.000 0.996 71 S CA -0.843 56.945 58.200 -0.685 0.000 1.098 71 S CB 0.164 62.765 63.200 -0.999 0.000 1.042 71 S HN 0.499 nan 8.310 nan 0.000 0.593 72 W N 0.684 122.015 121.300 0.052 0.000 3.029 72 W HA 0.655 5.315 4.660 0.000 0.000 0.339 72 W C -0.812 175.758 176.519 0.085 0.000 1.198 72 W CA -0.676 56.704 57.345 0.058 0.000 1.148 72 W CB 1.508 31.002 29.460 0.056 0.000 1.451 72 W HN -0.040 nan 8.180 nan 0.000 0.564 73 T N 1.858 116.599 114.554 0.311 0.000 2.916 73 T HA 0.282 4.632 4.350 0.000 0.000 0.305 73 T C -0.955 173.840 174.700 0.158 0.000 1.119 73 T CA -0.726 61.511 62.100 0.228 0.000 1.008 73 T CB 2.334 71.320 68.868 0.197 0.000 1.129 73 T HN 0.230 nan 8.240 nan 0.000 0.480 74 L N 3.421 124.706 121.223 0.103 0.000 2.490 74 L HA 0.312 4.652 4.340 0.000 0.000 0.274 74 L C 0.475 177.375 176.870 0.050 0.000 1.201 74 L CA 0.722 55.595 54.840 0.054 0.000 0.869 74 L CB 0.280 42.346 42.059 0.012 0.000 1.123 74 L HN 0.603 nan 8.230 nan 0.000 0.484 75 V N 4.268 124.206 119.914 0.040 0.000 2.939 75 V HA 0.388 4.508 4.120 0.000 0.000 0.228 75 V C 0.708 176.814 176.094 0.021 0.000 1.162 75 V CA 0.241 62.562 62.300 0.036 0.000 1.222 75 V CB -0.146 31.701 31.823 0.039 0.000 1.053 75 V HN 0.850 nan 8.190 nan 0.000 0.504 76 R N -0.297 120.212 120.500 0.015 0.000 2.740 76 R HA 0.602 4.942 4.340 0.000 0.000 0.273 76 R C -2.019 174.283 176.300 0.003 0.000 0.998 76 R CA -0.439 55.666 56.100 0.008 0.000 0.900 76 R CB 2.493 32.798 30.300 0.008 0.000 1.223 76 R HN 0.124 nan 8.270 nan 0.000 0.466 77 V N 4.408 124.321 119.914 -0.001 0.000 2.364 77 V HA 0.131 4.251 4.120 0.000 0.000 0.272 77 V C 1.357 177.448 176.094 -0.004 0.000 1.036 77 V CA -0.414 61.884 62.300 -0.004 0.000 0.880 77 V CB 1.266 33.086 31.823 -0.006 0.000 0.991 77 V HN 0.713 nan 8.190 nan 0.000 0.460 78 V N 4.047 123.958 119.914 -0.005 0.000 2.237 78 V HA -0.119 4.001 4.120 0.000 0.000 0.245 78 V C 1.150 177.240 176.094 -0.006 0.000 1.046 78 V CA 2.001 64.298 62.300 -0.005 0.000 1.007 78 V CB -0.452 31.367 31.823 -0.007 0.000 0.638 78 V HN 1.072 nan 8.190 nan 0.000 0.445 79 E N -0.891 119.305 120.200 -0.007 0.000 2.493 79 E HA 0.394 4.744 4.350 0.000 0.000 0.243 79 E C 0.406 177.002 176.600 -0.007 0.000 0.875 79 E CA -0.839 55.557 56.400 -0.007 0.000 0.872 79 E CB 1.305 31.000 29.700 -0.008 0.000 1.476 79 E HN -0.007 nan 8.360 nan 0.000 0.394 80 K N -0.718 119.677 120.400 -0.007 0.000 2.240 80 K HA 0.379 4.699 4.320 0.000 0.000 0.202 80 K C -0.102 176.493 176.600 -0.008 0.000 1.053 80 K CA 0.616 56.899 56.287 -0.007 0.000 0.973 80 K CB 1.022 33.518 32.500 -0.007 0.000 0.924 80 K HN 0.486 nan 8.250 nan 0.000 0.477 81 A N 0.659 123.474 122.820 -0.008 0.000 2.573 81 A HA 0.451 4.771 4.320 0.000 0.000 0.299 81 A C -1.352 176.227 177.584 -0.008 0.000 1.060 81 A CA -0.746 51.286 52.037 -0.008 0.000 0.736 81 A CB 1.410 20.405 19.000 -0.008 0.000 1.280 81 A HN 0.034 nan 8.150 nan 0.000 0.401 82 V N 1.065 120.974 119.914 -0.008 0.000 3.557 82 V HA 0.383 4.503 4.120 0.000 0.000 0.335 82 V C -0.009 176.080 176.094 -0.008 0.000 1.061 82 V CA -0.651 61.645 62.300 -0.008 0.000 1.507 82 V CB 0.113 31.931 31.823 -0.007 0.000 0.821 82 V HN 1.151 nan 8.190 nan 0.000 0.496 83 L N 0.000 121.218 121.223 -0.008 0.000 2.949 83 L HA 0.000 4.340 4.340 0.000 0.000 0.249 83 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 83 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 83 L HN 0.000 nan 8.230 nan 0.000 0.502