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 2iwe_1_G DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGGSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 E N 0.322 120.496 120.200 -0.044 0.000 2.371 2 E HA 0.422 4.773 4.350 0.001 0.000 0.257 2 E C 0.566 177.137 176.600 -0.048 0.000 1.134 2 E CA 0.581 56.973 56.400 -0.013 0.000 0.919 2 E CB 0.801 30.509 29.700 0.014 0.000 1.025 2 E HN 1.383 nan 8.360 nan 0.000 0.438 3 c N 0.462 119.078 118.600 0.026 0.000 4.497 3 c HA -0.130 4.440 4.570 0.001 0.000 0.268 3 c C 0.524 174.242 174.090 -0.620 0.000 1.343 3 c CA 0.903 57.205 56.329 -0.045 0.000 1.742 3 c CB -3.117 39.360 42.510 -0.054 0.000 1.450 3 c HN 0.903 nan 8.230 nan 0.000 0.733 4 S N -1.799 113.530 115.700 -0.618 0.000 2.607 4 S HA 0.852 5.323 4.470 0.001 0.000 0.273 4 S C -1.199 173.077 174.600 -0.540 0.000 1.148 4 S CA -0.072 57.633 58.200 -0.825 0.000 0.833 4 S CB 2.431 65.346 63.200 -0.475 0.000 1.130 4 S HN 1.571 nan 8.310 nan 0.000 0.470 5 V N 1.074 120.689 119.914 -0.499 0.000 2.817 5 V HA 0.488 4.608 4.120 0.001 0.000 0.303 5 V C -2.105 173.822 176.094 -0.279 0.000 1.151 5 V CA -0.590 61.552 62.300 -0.263 0.000 0.929 5 V CB 2.082 33.835 31.823 -0.117 0.000 1.030 5 V HN 1.048 nan 8.190 nan 0.000 0.427 6 D N 5.557 125.845 120.400 -0.188 0.000 2.264 6 D HA 0.579 5.219 4.640 0.001 0.000 0.250 6 D C -0.321 175.895 176.300 -0.141 0.000 1.113 6 D CA 0.468 54.371 54.000 -0.161 0.000 0.871 6 D CB 2.014 42.751 40.800 -0.105 0.000 1.167 6 D HN 0.675 nan 8.370 nan 0.000 0.447 7 I N 0.666 121.149 120.570 -0.145 0.000 2.722 7 I HA 0.245 4.415 4.170 0.001 0.000 0.295 7 I C -1.546 174.584 176.117 0.022 0.000 1.161 7 I CA -0.573 60.671 61.300 -0.092 0.000 1.032 7 I CB 1.630 39.483 38.000 -0.247 0.000 1.244 7 I HN 0.144 nan 8.210 nan 0.000 0.421 8 Q N 4.933 124.796 119.800 0.106 0.000 2.353 8 Q HA 0.611 4.952 4.340 0.001 0.000 0.268 8 Q C -0.635 175.447 176.000 0.136 0.000 1.045 8 Q CA -0.925 54.940 55.803 0.104 0.000 0.811 8 Q CB 2.393 31.159 28.738 0.047 0.000 1.305 8 Q HN 0.817 nan 8.270 nan 0.000 0.447 9 G N 1.969 110.766 108.800 -0.006 0.000 2.417 9 G HA2 0.442 4.402 3.960 0.001 0.000 0.320 9 G HA3 0.442 4.402 3.960 0.001 0.000 0.320 9 G C -0.651 173.977 174.900 -0.454 0.000 1.204 9 G CA -0.421 44.439 45.100 -0.401 0.000 0.923 9 G HN 0.631 nan 8.290 nan 0.000 0.466 10 N N 0.529 119.016 118.700 -0.355 0.000 2.671 10 N HA 0.263 5.004 4.740 0.001 0.000 0.303 10 N C 0.017 175.499 175.510 -0.046 0.000 1.277 10 N CA -1.087 51.841 53.050 -0.204 0.000 0.933 10 N CB 0.904 39.339 38.487 -0.086 0.000 1.190 10 N HN 0.136 nan 8.380 nan 0.000 0.600 11 D N -1.213 119.207 120.400 0.034 0.000 2.379 11 D HA -0.058 4.583 4.640 0.001 0.000 0.243 11 D C 0.343 176.663 176.300 0.034 0.000 1.088 11 D CA 0.883 54.931 54.000 0.080 0.000 0.925 11 D CB -0.004 40.844 40.800 0.079 0.000 0.888 11 D HN 0.530 nan 8.370 nan 0.000 0.529 12 Q N -0.867 118.933 119.800 -0.000 0.000 2.189 12 Q HA 0.266 4.606 4.340 0.001 0.000 0.223 12 Q C 0.476 176.451 176.000 -0.043 0.000 0.828 12 Q CA -0.027 55.766 55.803 -0.017 0.000 0.967 12 Q CB 0.185 28.909 28.738 -0.023 0.000 1.139 12 Q HN 0.037 nan 8.270 nan 0.000 0.497 13 M N 0.168 119.731 119.600 -0.060 0.000 2.818 13 M HA -0.298 4.182 4.480 0.001 0.000 0.204 13 M C -1.051 175.093 176.300 -0.260 0.000 0.552 13 M CA 0.822 56.038 55.300 -0.140 0.000 0.687 13 M CB -1.595 30.969 32.600 -0.059 0.000 2.512 13 M HN 0.205 nan 8.290 nan 0.000 0.563 14 Q N -0.259 119.379 119.800 -0.270 0.000 2.316 14 Q HA 0.640 4.981 4.340 0.001 0.000 0.264 14 Q C -0.643 175.207 176.000 -0.250 0.000 0.987 14 Q CA -0.604 55.081 55.803 -0.197 0.000 0.852 14 Q CB 1.511 30.208 28.738 -0.068 0.000 1.287 14 Q HN 0.125 nan 8.270 nan 0.000 0.448 15 F N 2.072 122.001 119.950 -0.036 0.000 2.389 15 F HA 0.063 4.591 4.527 0.001 0.000 0.337 15 F C 1.512 177.344 175.800 0.053 0.000 1.112 15 F CA -0.645 57.378 58.000 0.038 0.000 1.192 15 F CB 0.606 39.744 39.000 0.230 0.000 1.185 15 F HN 0.599 nan 8.300 nan 0.000 0.552 16 N N -0.430 118.427 118.700 0.261 0.000 2.521 16 N HA -0.062 4.678 4.740 0.001 0.000 0.188 16 N C 0.098 175.702 175.510 0.156 0.000 1.146 16 N CA 0.452 53.592 53.050 0.150 0.000 0.893 16 N CB -0.076 38.465 38.487 0.090 0.000 0.975 16 N HN 0.539 nan 8.380 nan 0.000 0.451 17 T N -0.450 114.242 114.554 0.231 0.000 2.894 17 T HA 0.412 4.763 4.350 0.001 0.000 0.309 17 T C -1.065 173.865 174.700 0.383 0.000 1.208 17 T CA -0.774 61.461 62.100 0.225 0.000 1.016 17 T CB 1.026 69.983 68.868 0.147 0.000 1.192 17 T HN 0.237 nan 8.240 nan 0.000 0.491 18 N N 1.621 120.516 118.700 0.324 0.000 2.194 18 N HA 0.466 5.207 4.740 0.001 0.000 0.231 18 N C -0.544 175.136 175.510 0.283 0.000 1.247 18 N CA -0.170 53.066 53.050 0.310 0.000 0.884 18 N CB 1.117 39.687 38.487 0.137 0.000 1.146 18 N HN 0.723 nan 8.380 nan 0.000 0.516 19 A N 0.638 123.665 122.820 0.345 0.000 2.497 19 A HA 0.606 4.927 4.320 0.001 0.000 0.280 19 A C -1.238 176.501 177.584 0.259 0.000 1.065 19 A CA -0.599 51.609 52.037 0.286 0.000 0.781 19 A CB 0.501 19.596 19.000 0.158 0.000 1.289 19 A HN 0.209 nan 8.150 nan 0.000 0.415 20 I N 1.729 122.479 120.570 0.299 0.000 2.392 20 I HA 0.450 4.621 4.170 0.001 0.000 0.295 20 I C 0.007 176.178 176.117 0.091 0.000 0.985 20 I CA -0.307 61.082 61.300 0.148 0.000 1.221 20 I CB 2.305 40.355 38.000 0.084 0.000 1.366 20 I HN 0.528 nan 8.210 nan 0.000 0.467 21 T N 5.381 119.954 114.554 0.031 0.000 2.786 21 T HA 0.370 4.720 4.350 0.001 0.000 0.283 21 T C -0.296 174.325 174.700 -0.133 0.000 0.992 21 T CA -0.412 61.679 62.100 -0.015 0.000 0.954 21 T CB 1.537 70.418 68.868 0.020 0.000 0.934 21 T HN 0.151 nan 8.240 nan 0.000 0.440 22 V N 4.201 123.970 119.914 -0.242 0.000 2.406 22 V HA 0.192 4.312 4.120 0.001 0.000 0.272 22 V C 0.565 176.572 176.094 -0.145 0.000 1.043 22 V CA -0.808 61.246 62.300 -0.411 0.000 0.915 22 V CB 1.253 32.732 31.823 -0.572 0.000 0.988 22 V HN 0.826 nan 8.190 nan 0.000 0.466 23 D N 4.079 124.445 120.400 -0.057 0.000 2.450 23 D HA -0.007 4.634 4.640 0.001 0.000 0.247 23 D C 1.158 177.452 176.300 -0.010 0.000 1.162 23 D CA 0.173 54.170 54.000 -0.006 0.000 0.879 23 D CB 0.942 41.759 40.800 0.028 0.000 1.163 23 D HN 0.556 nan 8.370 nan 0.000 0.472 24 K N 1.585 121.984 120.400 -0.003 0.000 2.228 24 K HA -0.188 4.132 4.320 0.001 0.000 0.205 24 K C 1.364 177.967 176.600 0.005 0.000 1.045 24 K CA 1.503 57.792 56.287 0.004 0.000 0.931 24 K CB 0.085 32.591 32.500 0.011 0.000 0.727 24 K HN 0.384 nan 8.250 nan 0.000 0.458 25 S N -0.998 114.705 115.700 0.006 0.000 2.575 25 S HA 0.153 4.623 4.470 0.001 0.000 0.237 25 S C 0.216 174.817 174.600 0.002 0.000 0.975 25 S CA -0.877 57.326 58.200 0.004 0.000 0.960 25 S CB -0.392 62.811 63.200 0.005 0.000 0.822 25 S HN 0.150 nan 8.310 nan 0.000 0.472 26 c N 2.532 121.135 118.600 0.005 0.000 2.514 26 c HA 0.386 4.957 4.570 0.001 0.000 0.392 26 c C 1.857 175.937 174.090 -0.017 0.000 1.294 26 c CA -0.499 55.831 56.329 0.002 0.000 1.957 26 c CB 0.618 43.154 42.510 0.043 0.000 2.541 26 c HN 0.708 nan 8.230 nan 0.000 0.569 27 K N 1.438 121.821 120.400 -0.028 0.000 2.062 27 K HA -0.023 4.298 4.320 0.001 0.000 0.205 27 K C 0.544 177.108 176.600 -0.061 0.000 1.051 27 K CA 1.319 57.586 56.287 -0.033 0.000 0.941 27 K CB 0.163 32.645 32.500 -0.030 0.000 0.719 27 K HN 0.748 nan 8.250 nan 0.000 0.440 28 Q N -0.850 118.893 119.800 -0.095 0.000 2.433 28 Q HA 0.319 4.660 4.340 0.001 0.000 0.279 28 Q C -1.705 174.162 176.000 -0.221 0.000 1.105 28 Q CA -0.861 54.835 55.803 -0.179 0.000 0.815 28 Q CB 2.131 30.777 28.738 -0.154 0.000 1.403 28 Q HN 0.033 nan 8.270 nan 0.000 0.435 29 F N 0.248 119.792 119.950 -0.676 0.000 2.540 29 F HA 0.474 5.001 4.527 0.001 0.000 0.317 29 F C -0.905 174.561 175.800 -0.557 0.000 1.104 29 F CA -0.240 57.363 58.000 -0.662 0.000 0.913 29 F CB 2.149 40.661 39.000 -0.815 0.000 1.170 29 F HN 0.304 nan 8.300 nan 0.000 0.450 30 T N 5.189 119.151 114.554 -0.986 0.000 2.812 30 T HA 0.530 4.881 4.350 0.001 0.000 0.282 30 T C -1.130 173.141 174.700 -0.714 0.000 0.990 30 T CA -0.523 61.199 62.100 -0.631 0.000 0.960 30 T CB 1.467 70.064 68.868 -0.451 0.000 0.948 30 T HN 0.312 nan 8.240 nan 0.000 0.438 31 V N 4.933 124.547 119.914 -0.500 0.000 2.370 31 V HA 0.393 4.513 4.120 0.001 0.000 0.283 31 V C -0.291 175.542 176.094 -0.435 0.000 1.023 31 V CA -1.012 60.914 62.300 -0.623 0.000 0.857 31 V CB 1.264 32.424 31.823 -1.105 0.000 0.985 31 V HN 0.758 nan 8.190 nan 0.000 0.443 32 N N 4.817 123.292 118.700 -0.375 0.000 2.546 32 N HA 0.378 5.119 4.740 0.001 0.000 0.238 32 N C -0.814 174.583 175.510 -0.190 0.000 0.984 32 N CA -0.386 52.523 53.050 -0.235 0.000 0.935 32 N CB 1.744 40.116 38.487 -0.191 0.000 1.122 32 N HN 0.507 nan 8.380 nan 0.000 0.510 33 L N 2.131 123.279 121.223 -0.126 0.000 2.289 33 L HA 0.533 4.874 4.340 0.001 0.000 0.285 33 L C 0.141 177.036 176.870 0.042 0.000 1.049 33 L CA -0.145 54.679 54.840 -0.026 0.000 0.804 33 L CB 0.868 42.963 42.059 0.059 0.000 1.195 33 L HN 0.523 nan 8.230 nan 0.000 0.428 34 S N 2.959 118.703 115.700 0.073 0.000 2.667 34 S HA 0.580 5.050 4.470 0.001 0.000 0.292 34 S C -0.965 173.735 174.600 0.167 0.000 1.126 34 S CA -0.726 57.537 58.200 0.105 0.000 0.881 34 S CB 1.576 64.812 63.200 0.060 0.000 1.132 34 S HN 0.745 nan 8.310 nan 0.000 0.492 35 H N 1.543 120.662 119.070 0.082 0.000 2.953 35 H HA 0.509 5.065 4.556 0.001 0.000 0.290 35 H C -2.991 172.372 175.328 0.058 0.000 1.113 35 H CA -1.686 54.420 56.048 0.098 0.000 1.454 35 H CB 1.310 31.126 29.762 0.091 0.000 1.525 35 H HN 0.434 nan 8.280 nan 0.000 0.505 36 P HA 0.273 nan 4.420 nan 0.000 0.312 36 P C 0.288 177.744 177.300 0.259 0.000 1.307 36 P CA 0.480 63.678 63.100 0.163 0.000 0.738 36 P CB 0.353 32.097 31.700 0.073 0.000 1.422 37 G N -0.506 108.381 108.800 0.146 0.000 2.877 37 G HA2 -0.217 3.743 3.960 0.001 0.000 0.279 37 G HA3 -0.217 3.743 3.960 0.001 0.000 0.279 37 G C 0.089 175.063 174.900 0.123 0.000 1.431 37 G CA 0.009 45.194 45.100 0.142 0.000 0.883 37 G HN 0.577 nan 8.290 nan 0.000 0.547 38 N N -0.813 117.932 118.700 0.075 0.000 2.159 38 N HA 0.143 4.883 4.740 0.001 0.000 0.217 38 N C 0.615 176.108 175.510 -0.028 0.000 1.223 38 N CA 0.018 53.076 53.050 0.014 0.000 0.896 38 N CB 0.610 39.105 38.487 0.015 0.000 1.064 38 N HN 0.482 nan 8.380 nan 0.000 0.518 39 L N 3.099 124.304 121.223 -0.029 0.000 2.326 39 L HA 0.380 4.720 4.340 0.001 0.000 0.278 39 L C -1.906 174.862 176.870 -0.170 0.000 1.092 39 L CA -1.533 53.267 54.840 -0.067 0.000 0.810 39 L CB 1.051 43.092 42.059 -0.030 0.000 1.153 39 L HN -0.187 nan 8.230 nan 0.000 0.439 40 P HA 0.011 nan 4.420 nan 0.000 0.274 40 P C 0.037 177.250 177.300 -0.145 0.000 1.260 40 P CA -0.483 62.541 63.100 -0.126 0.000 0.793 40 P CB 0.963 32.632 31.700 -0.051 0.000 1.048 41 K N 1.044 121.384 120.400 -0.100 0.000 2.147 41 K HA -0.145 4.175 4.320 0.001 0.000 0.205 41 K C 1.453 178.116 176.600 0.105 0.000 1.049 41 K CA 1.553 57.813 56.287 -0.045 0.000 0.936 41 K CB -0.301 32.213 32.500 0.023 0.000 0.722 41 K HN 0.474 nan 8.250 nan 0.000 0.446 42 N N -0.010 118.772 118.700 0.136 0.000 2.461 42 N HA -0.064 4.677 4.740 0.001 0.000 0.188 42 N C 1.236 176.942 175.510 0.325 0.000 1.134 42 N CA 0.480 53.691 53.050 0.268 0.000 0.878 42 N CB 0.510 39.090 38.487 0.154 0.000 0.972 42 N HN 0.022 nan 8.380 nan 0.000 0.456 43 V N -0.210 119.796 119.914 0.154 0.000 2.996 43 V HA 0.232 4.353 4.120 0.001 0.000 0.235 43 V C 0.759 176.780 176.094 -0.123 0.000 1.205 43 V CA 0.527 62.892 62.300 0.108 0.000 1.225 43 V CB 0.049 31.890 31.823 0.030 0.000 0.995 43 V HN 0.211 nan 8.190 nan 0.000 0.484 44 M N 1.494 120.874 119.600 -0.365 0.000 3.101 44 M HA 0.563 5.043 4.480 0.001 0.000 0.307 44 M C 0.249 175.980 176.300 -0.948 0.000 1.315 44 M CA -0.597 54.350 55.300 -0.588 0.000 0.734 44 M CB 0.111 32.580 32.600 -0.219 0.000 1.392 44 M HN 0.176 nan 8.290 nan 0.000 0.496 45 G N 0.783 108.752 108.800 -1.386 0.000 2.483 45 G HA2 0.412 4.372 3.960 0.001 0.000 0.248 45 G HA3 0.412 4.372 3.960 0.001 0.000 0.248 45 G C -0.928 173.561 174.900 -0.684 0.000 1.248 45 G CA -0.115 44.514 45.100 -0.784 0.000 0.838 45 G HN 0.631 nan 8.290 nan 0.000 0.566 46 H N 0.814 119.914 119.070 0.050 0.000 2.759 46 H HA 0.321 4.878 4.556 0.001 0.000 0.354 46 H C -0.330 175.155 175.328 0.260 0.000 1.074 46 H CA -0.949 55.172 56.048 0.121 0.000 1.226 46 H CB 2.041 31.835 29.762 0.053 0.000 1.648 46 H HN 0.683 nan 8.280 nan 0.000 0.529 47 N N 0.873 119.844 118.700 0.452 0.000 2.381 47 N HA 0.196 4.937 4.740 0.001 0.000 0.294 47 N C -1.232 174.586 175.510 0.513 0.000 1.216 47 N CA -0.943 52.365 53.050 0.430 0.000 0.803 47 N CB 1.740 40.439 38.487 0.353 0.000 1.372 47 N HN 0.572 nan 8.380 nan 0.000 0.500 48 W N 1.382 122.814 121.300 0.219 0.000 2.361 48 W HA 0.644 5.304 4.660 0.001 0.000 0.314 48 W C -1.648 174.868 176.519 -0.005 0.000 1.041 48 W CA -0.542 56.861 57.345 0.096 0.000 1.241 48 W CB 0.876 30.317 29.460 -0.033 0.000 1.279 48 W HN 0.311 nan 8.180 nan 0.000 0.436 49 V N 7.916 127.480 119.914 -0.584 0.000 2.540 49 V HA 0.446 4.567 4.120 0.001 0.000 0.302 49 V C -0.921 174.424 176.094 -1.249 0.000 1.035 49 V CA -1.080 60.782 62.300 -0.730 0.000 0.873 49 V CB 1.406 32.856 31.823 -0.623 0.000 0.992 49 V HN 0.402 nan 8.190 nan 0.000 0.428 50 L N 4.967 125.682 121.223 -0.847 0.000 2.313 50 L HA 0.894 5.235 4.340 0.001 0.000 0.283 50 L C 0.063 176.770 176.870 -0.271 0.000 1.013 50 L CA 0.606 55.042 54.840 -0.673 0.000 0.816 50 L CB 1.670 43.324 42.059 -0.675 0.000 1.236 50 L HN 0.943 nan 8.230 nan 0.000 0.419 51 S N 1.348 117.038 115.700 -0.017 0.000 2.671 51 S HA 0.702 5.173 4.470 0.001 0.000 0.277 51 S C -0.369 174.404 174.600 0.289 0.000 1.165 51 S CA -0.170 58.126 58.200 0.160 0.000 0.822 51 S CB 1.010 64.356 63.200 0.244 0.000 1.150 51 S HN 0.839 nan 8.310 nan 0.000 0.479 52 T N -0.538 114.165 114.554 0.248 0.000 2.903 52 T HA 0.517 4.868 4.350 0.001 0.000 0.314 52 T C 1.724 176.446 174.700 0.038 0.000 1.078 52 T CA -0.147 62.014 62.100 0.101 0.000 1.114 52 T CB 0.256 69.123 68.868 -0.001 0.000 0.987 52 T HN 1.355 nan 8.240 nan 0.000 0.548 53 A N 2.304 125.093 122.820 -0.052 0.000 1.892 53 A HA 0.030 4.350 4.320 0.001 0.000 0.218 53 A C 2.709 180.252 177.584 -0.068 0.000 1.188 53 A CA 2.210 54.212 52.037 -0.059 0.000 0.631 53 A CB -1.611 17.337 19.000 -0.086 0.000 0.822 53 A HN 1.319 nan 8.150 nan 0.000 0.447 54 A N -0.327 122.454 122.820 -0.066 0.000 1.908 54 A HA -0.230 4.091 4.320 0.001 0.000 0.218 54 A C 1.812 179.367 177.584 -0.048 0.000 1.181 54 A CA 2.046 54.049 52.037 -0.057 0.000 0.627 54 A CB -0.595 18.375 19.000 -0.050 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.445 55 D N -1.005 119.382 120.400 -0.022 0.000 2.183 55 D HA -0.109 4.532 4.640 0.001 0.000 0.203 55 D C 1.858 178.136 176.300 -0.037 0.000 0.969 55 D CA 1.140 55.137 54.000 -0.006 0.000 0.842 55 D CB -0.378 40.447 40.800 0.040 0.000 0.957 55 D HN 0.539 nan 8.370 nan 0.000 0.484 56 M N 0.725 120.276 119.600 -0.081 0.000 2.190 56 M HA -0.398 4.083 4.480 0.001 0.000 0.252 56 M C 2.135 178.212 176.300 -0.371 0.000 1.076 56 M CA 1.923 57.022 55.300 -0.335 0.000 1.079 56 M CB -0.007 32.277 32.600 -0.527 0.000 1.303 56 M HN -0.120 nan 8.290 nan 0.000 0.412 57 Q N 0.008 119.662 119.800 -0.242 0.000 2.030 57 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 57 Q C 1.953 177.883 176.000 -0.117 0.000 0.986 57 Q CA 2.665 58.358 55.803 -0.183 0.000 0.843 57 Q CB -1.201 27.460 28.738 -0.128 0.000 0.904 57 Q HN 0.678 nan 8.270 nan 0.000 0.420 58 G N -0.452 108.303 108.800 -0.075 0.000 2.440 58 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 58 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 58 G C 1.495 176.387 174.900 -0.015 0.000 1.154 58 G CA 1.146 46.224 45.100 -0.037 0.000 0.767 58 G HN 0.319 nan 8.290 nan 0.000 0.552 59 V N 0.368 120.282 119.914 0.001 0.000 2.343 59 V HA -0.171 3.949 4.120 0.001 0.000 0.247 59 V C 2.991 179.133 176.094 0.080 0.000 1.051 59 V CA 1.480 63.821 62.300 0.069 0.000 1.036 59 V CB -0.402 31.527 31.823 0.176 0.000 0.654 59 V HN 0.249 nan 8.190 nan 0.000 0.451 60 V N -0.024 119.896 119.914 0.010 0.000 2.358 60 V HA -0.246 3.874 4.120 0.001 0.000 0.246 60 V C 2.580 178.680 176.094 0.010 0.000 1.047 60 V CA 2.637 64.945 62.300 0.013 0.000 1.035 60 V CB -0.813 30.936 31.823 -0.123 0.000 0.658 60 V HN 0.641 nan 8.190 nan 0.000 0.452 61 T N -0.554 113.991 114.554 -0.016 0.000 2.777 61 T HA -0.172 4.179 4.350 0.001 0.000 0.266 61 T C 1.594 176.302 174.700 0.013 0.000 1.040 61 T CA 1.592 63.686 62.100 -0.011 0.000 1.141 61 T CB -0.318 68.536 68.868 -0.023 0.000 0.868 61 T HN 0.458 nan 8.240 nan 0.000 0.444 62 D N 0.742 121.154 120.400 0.020 0.000 2.234 62 D HA 0.046 4.686 4.640 0.001 0.000 0.205 62 D C 2.317 178.648 176.300 0.050 0.000 0.962 62 D CA 0.760 54.776 54.000 0.027 0.000 0.855 62 D CB -0.494 40.318 40.800 0.020 0.000 0.951 62 D HN 0.477 nan 8.370 nan 0.000 0.500 63 G N 0.868 109.713 108.800 0.074 0.000 2.404 63 G HA2 -0.205 3.756 3.960 0.001 0.000 0.215 63 G HA3 -0.205 3.756 3.960 0.001 0.000 0.215 63 G C 1.665 176.687 174.900 0.202 0.000 1.174 63 G CA 0.299 45.473 45.100 0.123 0.000 0.780 63 G HN 0.170 nan 8.290 nan 0.000 0.537 64 M N 0.962 120.650 119.600 0.147 0.000 2.213 64 M HA 0.029 4.510 4.480 0.001 0.000 0.263 64 M C 2.765 179.177 176.300 0.186 0.000 1.062 64 M CA 1.246 56.634 55.300 0.147 0.000 1.105 64 M CB -0.135 32.441 32.600 -0.039 0.000 1.385 64 M HN 0.284 nan 8.290 nan 0.000 0.417 65 A N -1.001 121.877 122.820 0.097 0.000 2.239 65 A HA 0.027 4.348 4.320 0.001 0.000 0.209 65 A C 2.086 179.698 177.584 0.046 0.000 1.171 65 A CA 1.003 53.076 52.037 0.060 0.000 0.768 65 A CB -0.411 18.606 19.000 0.029 0.000 0.790 65 A HN 0.374 nan 8.150 nan 0.000 0.478 66 S N -1.247 114.489 115.700 0.061 0.000 2.492 66 S HA 0.434 4.904 4.470 0.001 0.000 0.218 66 S C 1.037 175.566 174.600 -0.119 0.000 1.016 66 S CA 0.754 58.944 58.200 -0.016 0.000 0.916 66 S CB 0.013 63.205 63.200 -0.012 0.000 0.791 66 S HN 1.611 nan 8.310 nan 0.000 0.513 67 G N 1.070 109.754 108.800 -0.194 0.000 2.756 67 G HA2 -0.153 3.808 3.960 0.001 0.000 0.678 67 G HA3 -0.153 3.808 3.960 0.001 0.000 0.678 67 G C 0.068 174.323 174.900 -1.076 0.000 1.349 67 G CA -0.254 44.571 45.100 -0.458 0.000 0.847 67 G HN 0.274 nan 8.290 nan 0.000 0.548 68 L N 0.060 120.729 121.223 -0.923 0.000 2.083 68 L HA 0.111 4.452 4.340 0.001 0.000 0.209 68 L C 2.267 178.923 176.870 -0.357 0.000 1.083 68 L CA 2.994 57.398 54.840 -0.728 0.000 0.752 68 L CB -0.770 41.144 42.059 -0.241 0.000 0.899 68 L HN 0.612 nan 8.230 nan 0.000 0.433 69 D N -0.298 119.952 120.400 -0.249 0.000 2.263 69 D HA -0.114 4.526 4.640 0.001 0.000 0.208 69 D C 1.240 177.470 176.300 -0.116 0.000 0.971 69 D CA 0.964 54.885 54.000 -0.132 0.000 0.867 69 D CB -0.058 40.685 40.800 -0.096 0.000 0.929 69 D HN 0.303 nan 8.370 nan 0.000 0.492 70 K N 0.747 121.043 120.400 -0.174 0.000 2.498 70 K HA 0.062 4.383 4.320 0.001 0.000 0.207 70 K C -0.366 176.181 176.600 -0.089 0.000 1.033 70 K CA -0.193 56.028 56.287 -0.111 0.000 1.138 70 K CB 0.709 33.147 32.500 -0.104 0.000 0.860 70 K HN -0.125 nan 8.250 nan 0.000 0.490 71 D N 0.557 120.903 120.400 -0.091 0.000 2.860 71 D HA -0.228 4.413 4.640 0.001 0.000 0.229 71 D C -0.724 175.656 176.300 0.134 0.000 1.169 71 D CA 0.786 54.811 54.000 0.040 0.000 0.737 71 D CB -1.623 39.247 40.800 0.116 0.000 1.080 71 D HN 0.341 nan 8.370 nan 0.000 0.424 72 Y N -2.956 117.363 120.300 0.033 0.000 3.305 72 Y HA -0.278 4.272 4.550 0.001 0.000 0.212 72 Y C 0.363 176.276 175.900 0.022 0.000 1.248 72 Y CA 0.534 58.643 58.100 0.014 0.000 1.359 72 Y CB -1.583 36.885 38.460 0.013 0.000 1.407 72 Y HN 0.284 nan 8.280 nan 0.000 0.572 73 L N -0.066 121.200 121.223 0.071 0.000 2.401 73 L HA 0.395 4.735 4.340 0.001 0.000 0.266 73 L C 0.219 177.080 176.870 -0.016 0.000 0.991 73 L CA -1.192 53.655 54.840 0.010 0.000 0.818 73 L CB 2.094 44.087 42.059 -0.110 0.000 1.321 73 L HN 0.035 nan 8.230 nan 0.000 0.413 74 K N 3.454 123.850 120.400 -0.006 0.000 2.416 74 K HA 0.210 4.531 4.320 0.001 0.000 0.283 74 K C -2.278 174.306 176.600 -0.026 0.000 1.037 74 K CA -1.269 55.013 56.287 -0.009 0.000 0.995 74 K CB 0.753 33.255 32.500 0.003 0.000 0.938 74 K HN 0.172 nan 8.250 nan 0.000 0.475 75 P HA -0.058 nan 4.420 nan 0.000 0.260 75 P C -1.237 176.060 177.300 -0.006 0.000 1.185 75 P CA 0.537 63.628 63.100 -0.014 0.000 0.763 75 P CB 0.292 31.988 31.700 -0.007 0.000 0.776 76 D N 0.245 120.644 120.400 -0.001 0.000 2.716 76 D HA -0.171 4.469 4.640 0.001 0.000 0.239 76 D C -0.221 176.083 176.300 0.007 0.000 1.125 76 D CA 0.923 54.929 54.000 0.011 0.000 0.681 76 D CB -0.995 39.814 40.800 0.016 0.000 1.070 76 D HN 0.433 nan 8.370 nan 0.000 0.432 77 D N 0.632 121.029 120.400 -0.006 0.000 2.344 77 D HA 0.092 4.732 4.640 0.001 0.000 0.253 77 D C 1.228 177.535 176.300 0.013 0.000 1.255 77 D CA 0.114 54.115 54.000 0.002 0.000 0.894 77 D CB 0.650 41.446 40.800 -0.006 0.000 1.067 77 D HN 0.145 nan 8.370 nan 0.000 0.492 78 S N 3.324 119.036 115.700 0.020 0.000 2.607 78 S HA -0.004 4.466 4.470 0.001 0.000 0.224 78 S C 1.381 176.000 174.600 0.031 0.000 0.969 78 S CA 0.107 58.322 58.200 0.026 0.000 0.927 78 S CB 0.092 63.307 63.200 0.025 0.000 0.772 78 S HN 0.442 nan 8.310 nan 0.000 0.533 79 R N 0.367 120.886 120.500 0.032 0.000 2.280 79 R HA 0.244 4.584 4.340 0.001 0.000 0.195 79 R C -0.306 176.021 176.300 0.046 0.000 0.935 79 R CA 0.106 56.233 56.100 0.045 0.000 1.033 79 R CB 0.151 30.481 30.300 0.050 0.000 0.964 79 R HN 0.281 nan 8.270 nan 0.000 0.489 80 V N 2.429 122.360 119.914 0.029 0.000 2.370 80 V HA 0.039 4.160 4.120 0.001 0.000 0.257 80 V C 1.465 177.558 176.094 -0.001 0.000 1.064 80 V CA 0.181 62.486 62.300 0.007 0.000 0.975 80 V CB 0.506 32.320 31.823 -0.015 0.000 1.067 80 V HN 0.243 nan 8.190 nan 0.000 0.485 81 I N 3.473 124.009 120.570 -0.057 0.000 2.226 81 I HA -0.011 4.159 4.170 0.001 0.000 0.245 81 I C 1.167 177.201 176.117 -0.138 0.000 1.100 81 I CA 1.544 62.773 61.300 -0.117 0.000 1.374 81 I CB 0.051 37.916 38.000 -0.226 0.000 1.057 81 I HN 0.714 nan 8.210 nan 0.000 0.413 82 A N -0.509 122.231 122.820 -0.133 0.000 2.599 82 A HA 0.660 4.980 4.320 0.001 0.000 0.294 82 A C -1.303 176.346 177.584 0.108 0.000 1.055 82 A CA -0.546 51.480 52.037 -0.020 0.000 0.683 82 A CB 0.873 19.787 19.000 -0.145 0.000 1.278 82 A HN 0.466 nan 8.150 nan 0.000 0.412 83 H N -1.496 117.625 119.070 0.085 0.000 3.037 83 H HA 0.815 5.371 4.556 0.001 0.000 0.355 83 H C -0.213 175.231 175.328 0.193 0.000 1.263 83 H CA -0.188 55.936 56.048 0.126 0.000 1.129 83 H CB 1.149 30.936 29.762 0.042 0.000 1.861 83 H HN 0.882 nan 8.280 nan 0.000 0.546 84 T N -0.750 113.951 114.554 0.245 0.000 2.897 84 T HA 0.408 4.758 4.350 0.001 0.000 0.278 84 T C 0.101 174.940 174.700 0.232 0.000 0.981 84 T CA -1.305 60.886 62.100 0.151 0.000 0.973 84 T CB 1.038 70.031 68.868 0.208 0.000 1.092 84 T HN 0.531 nan 8.240 nan 0.000 0.543 85 K N 0.149 120.648 120.400 0.165 0.000 2.230 85 K HA 0.255 4.576 4.320 0.001 0.000 0.253 85 K C -0.170 176.567 176.600 0.228 0.000 1.008 85 K CA -0.600 55.802 56.287 0.192 0.000 0.910 85 K CB 0.388 32.962 32.500 0.124 0.000 0.994 85 K HN 0.568 nan 8.250 nan 0.000 0.495 86 L N 2.998 124.355 121.223 0.223 0.000 2.313 86 L HA 0.274 4.615 4.340 0.001 0.000 0.282 86 L C -0.226 176.754 176.870 0.182 0.000 1.092 86 L CA 0.110 55.096 54.840 0.244 0.000 0.831 86 L CB -0.003 42.226 42.059 0.284 0.000 1.159 86 L HN 0.471 nan 8.230 nan 0.000 0.442 87 I N 1.985 122.663 120.570 0.180 0.000 2.693 87 I HA 0.911 5.081 4.170 0.001 0.000 0.303 87 I C 0.393 176.524 176.117 0.023 0.000 1.025 87 I CA -0.670 60.699 61.300 0.114 0.000 1.086 87 I CB 1.773 39.860 38.000 0.145 0.000 1.268 87 I HN 0.604 nan 8.210 nan 0.000 0.440 88 G N 1.847 110.590 108.800 -0.096 0.000 2.671 88 G HA2 0.447 4.408 3.960 0.001 0.000 0.275 88 G HA3 0.447 4.408 3.960 0.001 0.000 0.275 88 G C -0.455 174.092 174.900 -0.589 0.000 1.368 88 G CA -0.511 44.390 45.100 -0.331 0.000 1.044 88 G HN 0.896 nan 8.290 nan 0.000 0.543 89 S N -1.384 113.885 115.700 -0.719 0.000 2.549 89 S HA 0.412 4.883 4.470 0.001 0.000 0.283 89 S C 1.441 175.929 174.600 -0.186 0.000 1.320 89 S CA 0.925 58.783 58.200 -0.569 0.000 1.058 89 S CB 0.484 63.502 63.200 -0.305 0.000 0.882 89 S HN 2.483 nan 8.310 nan 0.000 0.498 90 G N 2.568 111.344 108.800 -0.041 0.000 2.184 90 G HA2 -0.220 3.741 3.960 0.001 0.000 0.264 90 G HA3 -0.220 3.741 3.960 0.001 0.000 0.264 90 G C -0.037 174.869 174.900 0.010 0.000 0.975 90 G CA 0.551 45.653 45.100 0.004 0.000 0.642 90 G HN 0.814 nan 8.290 nan 0.000 0.536 91 E N -0.495 119.711 120.200 0.010 0.000 2.330 91 E HA 0.694 5.044 4.350 0.001 0.000 0.256 91 E C -0.010 176.630 176.600 0.066 0.000 1.146 91 E CA -0.586 55.831 56.400 0.029 0.000 0.945 91 E CB 1.079 30.789 29.700 0.017 0.000 1.182 91 E HN 0.225 nan 8.360 nan 0.000 0.480 92 K N 1.052 121.485 120.400 0.056 0.000 2.582 92 K HA 0.284 4.604 4.320 0.001 0.000 0.259 92 K C -2.459 174.163 176.600 0.036 0.000 0.973 92 K CA -0.240 56.076 56.287 0.048 0.000 0.880 92 K CB 1.577 34.092 32.500 0.025 0.000 1.310 92 K HN 0.418 nan 8.250 nan 0.000 0.443 93 D N 1.539 121.960 120.400 0.036 0.000 2.857 93 D HA 0.576 5.216 4.640 0.001 0.000 0.227 93 D C -1.345 174.945 176.300 -0.016 0.000 1.192 93 D CA -0.308 53.704 54.000 0.021 0.000 0.857 93 D CB 2.108 42.941 40.800 0.055 0.000 1.645 93 D HN 0.449 nan 8.370 nan 0.000 0.482 94 S N 0.765 116.441 115.700 -0.040 0.000 2.568 94 S HA 0.771 5.241 4.470 0.001 0.000 0.302 94 S C -1.373 173.185 174.600 -0.069 0.000 1.082 94 S CA -0.743 57.406 58.200 -0.084 0.000 1.009 94 S CB 1.907 65.047 63.200 -0.099 0.000 1.069 94 S HN 0.371 nan 8.310 nan 0.000 0.500 95 V N 2.305 122.166 119.914 -0.088 0.000 2.733 95 V HA 0.633 4.754 4.120 0.001 0.000 0.306 95 V C -0.992 175.097 176.094 -0.009 0.000 1.084 95 V CA -0.170 62.114 62.300 -0.026 0.000 0.905 95 V CB 2.182 34.029 31.823 0.039 0.000 1.010 95 V HN 0.946 nan 8.190 nan 0.000 0.424 96 T N 7.560 122.119 114.554 0.010 0.000 2.855 96 T HA 0.801 5.151 4.350 0.001 0.000 0.281 96 T C -0.835 173.945 174.700 0.134 0.000 1.007 96 T CA -0.144 61.945 62.100 -0.019 0.000 1.009 96 T CB 1.142 69.959 68.868 -0.086 0.000 0.983 96 T HN 0.752 nan 8.240 nan 0.000 0.455 97 F N -0.825 119.140 119.950 0.025 0.000 2.626 97 F HA 0.604 5.132 4.527 0.001 0.000 0.311 97 F C -0.908 174.921 175.800 0.048 0.000 1.088 97 F CA -1.431 56.595 58.000 0.042 0.000 0.949 97 F CB 0.918 39.959 39.000 0.069 0.000 1.322 97 F HN 0.266 nan 8.300 nan 0.000 0.461 98 D N 1.854 122.365 120.400 0.185 0.000 2.425 98 D HA 0.124 4.765 4.640 0.001 0.000 0.247 98 D C 1.123 177.511 176.300 0.147 0.000 1.147 98 D CA -0.040 54.010 54.000 0.083 0.000 0.879 98 D CB 2.378 43.235 40.800 0.095 0.000 1.179 98 D HN 0.487 nan 8.370 nan 0.000 0.456 99 V N 2.270 122.191 119.914 0.010 0.000 2.970 99 V HA -0.194 3.926 4.120 0.001 0.000 0.260 99 V C 2.368 178.512 176.094 0.083 0.000 1.100 99 V CA 1.609 63.941 62.300 0.052 0.000 1.122 99 V CB -0.503 31.306 31.823 -0.023 0.000 0.721 99 V HN 0.607 nan 8.190 nan 0.000 0.483 100 S N 0.235 115.977 115.700 0.071 0.000 2.469 100 S HA -0.174 4.297 4.470 0.001 0.000 0.238 100 S C 1.666 176.313 174.600 0.078 0.000 0.998 100 S CA 0.938 59.176 58.200 0.064 0.000 0.957 100 S CB -0.422 62.809 63.200 0.051 0.000 0.764 100 S HN 0.663 nan 8.310 nan 0.000 0.514 101 K N 0.522 120.987 120.400 0.108 0.000 2.525 101 K HA 0.273 4.593 4.320 0.001 0.000 0.192 101 K C 0.070 176.688 176.600 0.030 0.000 1.029 101 K CA 0.187 56.523 56.287 0.081 0.000 1.029 101 K CB -0.150 32.407 32.500 0.095 0.000 0.814 101 K HN 0.428 nan 8.250 nan 0.000 0.503 102 L N 0.663 121.908 121.223 0.036 0.000 2.334 102 L HA 0.388 4.728 4.340 0.001 0.000 0.272 102 L C -0.225 176.721 176.870 0.126 0.000 1.020 102 L CA -0.865 53.968 54.840 -0.012 0.000 0.812 102 L CB 1.578 43.584 42.059 -0.087 0.000 1.264 102 L HN -0.140 nan 8.230 nan 0.000 0.439 103 K N 1.347 121.909 120.400 0.271 0.000 2.378 103 K HA 0.288 4.608 4.320 0.001 0.000 0.252 103 K C -0.954 175.758 176.600 0.188 0.000 0.931 103 K CA -0.798 55.608 56.287 0.199 0.000 0.794 103 K CB 2.194 34.799 32.500 0.175 0.000 1.181 103 K HN 0.468 nan 8.250 nan 0.000 0.425 104 E N 0.605 120.871 120.200 0.109 0.000 2.414 104 E HA 0.103 4.453 4.350 0.001 0.000 0.263 104 E C 0.603 177.235 176.600 0.052 0.000 1.000 104 E CA 1.872 58.319 56.400 0.079 0.000 0.914 104 E CB 0.368 30.098 29.700 0.051 0.000 0.948 104 E HN 0.765 nan 8.360 nan 0.000 0.444 105 G N 3.110 111.933 108.800 0.039 0.000 2.136 105 G HA2 -0.325 3.636 3.960 0.001 0.000 0.242 105 G HA3 -0.325 3.636 3.960 0.001 0.000 0.242 105 G C 0.017 174.889 174.900 -0.047 0.000 0.989 105 G CA 0.432 45.533 45.100 0.001 0.000 0.682 105 G HN 0.558 nan 8.290 nan 0.000 0.522 106 E N -0.062 120.086 120.200 -0.085 0.000 2.195 106 E HA 0.677 5.028 4.350 0.001 0.000 0.271 106 E C 0.069 176.425 176.600 -0.406 0.000 0.923 106 E CA -0.715 55.515 56.400 -0.282 0.000 0.790 106 E CB 0.797 30.250 29.700 -0.413 0.000 1.155 106 E HN 0.212 nan 8.360 nan 0.000 0.402 107 Q N 2.337 121.903 119.800 -0.389 0.000 2.294 107 Q HA 0.326 4.667 4.340 0.001 0.000 0.257 107 Q C -1.330 174.422 176.000 -0.413 0.000 0.955 107 Q CA 0.021 55.658 55.803 -0.277 0.000 0.936 107 Q CB 0.706 29.356 28.738 -0.147 0.000 1.188 107 Q HN 0.462 nan 8.270 nan 0.000 0.420 108 Y N 1.326 121.639 120.300 0.022 0.000 2.528 108 Y HA 0.606 5.157 4.550 0.001 0.000 0.335 108 Y C -0.117 175.808 175.900 0.041 0.000 1.093 108 Y CA -1.076 57.040 58.100 0.027 0.000 1.134 108 Y CB 1.305 39.778 38.460 0.022 0.000 1.253 108 Y HN 0.369 nan 8.280 nan 0.000 0.478 109 M N 3.323 123.061 119.600 0.229 0.000 2.395 109 M HA 0.373 4.853 4.480 0.001 0.000 0.307 109 M C -1.146 175.252 176.300 0.164 0.000 1.091 109 M CA -1.001 54.400 55.300 0.168 0.000 0.919 109 M CB 1.457 34.151 32.600 0.156 0.000 1.662 109 M HN 0.639 nan 8.290 nan 0.000 0.440 110 F N 2.039 121.952 119.950 -0.062 0.000 2.492 110 F HA 0.969 5.497 4.527 0.001 0.000 0.327 110 F C -1.168 174.518 175.800 -0.190 0.000 1.079 110 F CA -1.192 56.470 58.000 -0.563 0.000 0.967 110 F CB 1.195 39.641 39.000 -0.924 0.000 1.169 110 F HN 0.512 nan 8.300 nan 0.000 0.472 111 F N 0.731 120.599 119.950 -0.138 0.000 2.744 111 F HA 0.539 5.066 4.527 0.001 0.000 0.311 111 F C -1.487 174.483 175.800 0.284 0.000 1.144 111 F CA -1.898 56.174 58.000 0.119 0.000 0.938 111 F CB 0.250 39.249 39.000 -0.001 0.000 1.292 111 F HN 0.866 nan 8.300 nan 0.000 0.444 112 C N 1.617 121.257 119.300 0.567 0.000 2.365 112 C HA 0.671 5.131 4.460 0.001 0.000 0.351 112 C C 1.407 176.638 174.990 0.402 0.000 1.240 112 C CA 0.676 59.954 59.018 0.433 0.000 2.062 112 C CB 0.746 28.679 27.740 0.322 0.000 2.387 112 C HN 1.085 nan 8.230 nan 0.000 0.537 113 T N 1.929 116.699 114.554 0.360 0.000 3.069 113 T HA 0.190 4.540 4.350 0.001 0.000 0.252 113 T C 0.254 175.037 174.700 0.139 0.000 1.053 113 T CA -0.201 62.071 62.100 0.286 0.000 0.964 113 T CB -0.332 68.709 68.868 0.289 0.000 1.005 113 T HN 0.611 nan 8.240 nan 0.000 0.532 114 F N 3.827 123.772 119.950 -0.007 0.000 2.607 114 F HA 0.307 4.835 4.527 0.000 0.000 0.374 114 F C -2.123 173.508 175.800 -0.281 0.000 1.104 114 F CA -2.255 55.587 58.000 -0.264 0.000 1.296 114 F CB 0.471 39.432 39.000 -0.065 0.000 1.085 114 F HN -0.038 nan 8.300 nan 0.000 0.584 115 P HA -0.009 nan 4.420 nan 0.000 0.235 115 P C -0.245 177.054 177.300 -0.000 0.000 1.080 115 P CA 0.465 63.368 63.100 -0.329 0.000 1.096 115 P CB -0.362 31.030 31.700 -0.513 0.000 1.085 116 G N 2.699 111.518 108.800 0.031 0.000 2.444 116 G HA2 0.414 4.374 3.960 0.001 0.000 0.268 116 G HA3 0.414 4.374 3.960 0.001 0.000 0.268 116 G C 1.031 175.950 174.900 0.031 0.000 1.203 116 G CA -0.156 44.985 45.100 0.069 0.000 0.835 116 G HN 0.414 nan 8.290 nan 0.000 0.543 117 G N 0.866 109.688 108.800 0.037 0.000 2.632 117 G HA2 0.079 4.040 3.960 0.001 0.000 0.183 117 G HA3 0.079 4.040 3.960 0.001 0.000 0.183 117 G C 1.813 176.715 174.900 0.004 0.000 1.592 117 G CA 1.198 46.309 45.100 0.019 0.000 0.880 117 G HN 0.609 nan 8.290 nan 0.000 0.399 118 S N 0.873 116.574 115.700 0.001 0.000 2.406 118 S HA 0.146 4.616 4.470 0.001 0.000 0.211 118 S C 1.926 176.519 174.600 -0.012 0.000 1.045 118 S CA 1.145 59.342 58.200 -0.006 0.000 1.058 118 S CB -0.775 62.422 63.200 -0.005 0.000 1.044 118 S HN 0.813 nan 8.310 nan 0.000 0.413 119 A N 1.455 124.267 122.820 -0.013 0.000 3.176 119 A HA 0.721 5.042 4.320 0.001 0.000 0.182 119 A C 0.058 177.632 177.584 -0.016 0.000 2.036 119 A CA -0.260 51.765 52.037 -0.020 0.000 0.938 119 A CB -0.523 18.465 19.000 -0.020 0.000 1.909 119 A HN 0.653 nan 8.150 nan 0.000 0.760 120 L N -3.783 117.430 121.223 -0.016 0.000 2.415 120 L HA 0.673 5.013 4.340 0.001 0.000 0.256 120 L C -0.779 176.103 176.870 0.019 0.000 1.010 120 L CA -0.851 53.992 54.840 0.005 0.000 0.826 120 L CB 1.905 43.960 42.059 -0.006 0.000 1.405 120 L HN 0.592 nan 8.230 nan 0.000 0.410 121 M N 3.022 122.644 119.600 0.037 0.000 2.429 121 M HA 0.303 4.783 4.480 0.001 0.000 0.334 121 M C -0.416 176.039 176.300 0.257 0.000 1.560 121 M CA 0.337 55.658 55.300 0.034 0.000 1.291 121 M CB -0.296 32.145 32.600 -0.266 0.000 1.754 121 M HN 0.610 nan 8.290 nan 0.000 0.456 122 K N 1.651 122.140 120.400 0.148 0.000 2.349 122 K HA 1.026 5.347 4.320 0.001 0.000 0.243 122 K C -0.305 176.105 176.600 -0.318 0.000 1.058 122 K CA -1.198 55.084 56.287 -0.008 0.000 0.871 122 K CB 2.086 34.551 32.500 -0.058 0.000 1.337 122 K HN 0.563 nan 8.250 nan 0.000 0.469 123 G N -0.172 108.164 108.800 -0.773 0.000 2.368 123 G HA2 0.355 4.316 3.960 0.001 0.000 0.293 123 G HA3 0.355 4.316 3.960 0.001 0.000 0.293 123 G C -1.383 173.072 174.900 -0.741 0.000 1.467 123 G CA -0.639 43.934 45.100 -0.877 0.000 0.804 123 G HN 0.775 nan 8.290 nan 0.000 0.535 124 T N -1.586 112.859 114.554 -0.182 0.000 2.907 124 T HA 0.751 5.101 4.350 0.001 0.000 0.284 124 T C -0.292 174.606 174.700 0.331 0.000 1.004 124 T CA -0.612 61.529 62.100 0.068 0.000 1.063 124 T CB 1.925 70.836 68.868 0.073 0.000 0.992 124 T HN 0.824 nan 8.240 nan 0.000 0.483 125 L N 1.745 123.162 121.223 0.323 0.000 2.362 125 L HA 0.780 5.121 4.340 0.001 0.000 0.271 125 L C -0.773 176.252 176.870 0.259 0.000 1.002 125 L CA -0.253 54.769 54.840 0.303 0.000 0.818 125 L CB 2.325 44.566 42.059 0.304 0.000 1.298 125 L HN 1.049 nan 8.230 nan 0.000 0.420 126 T N 3.880 118.536 114.554 0.170 0.000 2.894 126 T HA 0.394 4.745 4.350 0.001 0.000 0.309 126 T C -1.355 173.396 174.700 0.085 0.000 1.208 126 T CA -0.579 61.617 62.100 0.160 0.000 1.016 126 T CB 1.778 70.709 68.868 0.106 0.000 1.192 126 T HN 0.455 nan 8.240 nan 0.000 0.491 127 L N 3.150 124.437 121.223 0.106 0.000 2.287 127 L HA 0.759 5.099 4.340 0.001 0.000 0.287 127 L C -0.437 176.459 176.870 0.042 0.000 1.022 127 L CA -0.465 54.407 54.840 0.052 0.000 0.814 127 L CB 1.113 43.225 42.059 0.088 0.000 1.217 127 L HN 0.934 nan 8.230 nan 0.000 0.420 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543