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 1mz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW G 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 0.000 177.540 177.584 -0.073 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 2 E N -0.002 120.150 120.200 -0.079 0.000 2.267 2 E HA 0.579 4.930 4.350 0.001 0.000 0.258 2 E C -0.718 175.797 176.600 -0.141 0.000 1.074 2 E CA -0.763 55.578 56.400 -0.098 0.000 0.915 2 E CB 0.959 30.616 29.700 -0.073 0.000 1.186 2 E HN 0.410 nan 8.360 nan 0.000 0.439 3 L N 2.466 123.582 121.223 -0.177 0.000 2.650 3 L HA 0.074 4.414 4.340 0.001 0.000 0.239 3 L C 0.670 177.452 176.870 -0.146 0.000 1.412 3 L CA -0.329 54.376 54.840 -0.225 0.000 1.219 3 L CB -1.589 40.290 42.059 -0.300 0.000 1.534 3 L HN 0.536 nan 8.230 nan 0.000 0.430 4 T N -3.657 110.828 114.554 -0.115 0.000 2.788 4 T HA 0.218 4.568 4.350 0.001 0.000 0.287 4 T C -1.545 173.108 174.700 -0.079 0.000 1.007 4 T CA -1.593 60.458 62.100 -0.083 0.000 1.005 4 T CB 1.094 69.922 68.868 -0.067 0.000 1.012 4 T HN -0.011 nan 8.240 nan 0.000 0.530 5 P HA -0.154 nan 4.420 nan 0.000 0.216 5 P C 1.517 178.784 177.300 -0.054 0.000 1.157 5 P CA 1.273 64.342 63.100 -0.052 0.000 0.880 5 P CB 0.054 31.731 31.700 -0.039 0.000 0.791 6 E N -0.401 119.766 120.200 -0.055 0.000 2.150 6 E HA -0.112 4.238 4.350 0.001 0.000 0.193 6 E C 1.766 178.324 176.600 -0.070 0.000 0.985 6 E CA 1.010 57.378 56.400 -0.055 0.000 0.814 6 E CB -1.184 28.486 29.700 -0.049 0.000 0.752 6 E HN -0.040 nan 8.360 nan 0.000 0.466 7 V N 0.577 120.439 119.914 -0.086 0.000 2.358 7 V HA -0.192 3.928 4.120 0.001 0.000 0.246 7 V C 2.321 178.347 176.094 -0.113 0.000 1.047 7 V CA 1.641 63.873 62.300 -0.112 0.000 1.035 7 V CB -0.385 31.354 31.823 -0.141 0.000 0.658 7 V HN 0.311 nan 8.190 nan 0.000 0.452 8 L N -0.712 120.451 121.223 -0.101 0.000 2.509 8 L HA 0.070 4.410 4.340 0.001 0.000 0.222 8 L C 0.700 177.539 176.870 -0.051 0.000 1.123 8 L CA 0.377 55.171 54.840 -0.078 0.000 0.856 8 L CB -0.278 41.737 42.059 -0.074 0.000 0.985 8 L HN 0.268 nan 8.230 nan 0.000 0.456 9 T N 1.733 116.256 114.554 -0.052 0.000 2.744 9 T HA 0.470 4.821 4.350 0.001 0.000 0.291 9 T C -0.132 174.543 174.700 -0.042 0.000 0.957 9 T CA -0.300 61.777 62.100 -0.039 0.000 1.002 9 T CB 1.648 70.495 68.868 -0.034 0.000 0.919 9 T HN 0.022 nan 8.240 nan 0.000 0.468 10 V N 1.669 121.562 119.914 -0.034 0.000 3.130 10 V HA 0.772 4.892 4.120 0.001 0.000 0.310 10 V C -3.132 172.948 176.094 -0.024 0.000 1.158 10 V CA -3.457 58.822 62.300 -0.036 0.000 1.029 10 V CB 1.711 33.509 31.823 -0.043 0.000 1.057 10 V HN 0.422 nan 8.190 nan 0.000 0.436 11 P HA 0.226 nan 4.420 nan 0.000 0.267 11 P C 0.254 177.548 177.300 -0.009 0.000 1.205 11 P CA 0.011 63.102 63.100 -0.015 0.000 0.765 11 P CB 0.913 32.604 31.700 -0.015 0.000 0.828 12 L N 3.773 124.993 121.223 -0.005 0.000 2.202 12 L HA 0.130 4.470 4.340 0.001 0.000 0.205 12 L C 0.476 177.347 176.870 0.003 0.000 1.083 12 L CA 1.729 56.569 54.840 0.000 0.000 0.790 12 L CB -0.422 41.638 42.059 0.001 0.000 0.942 12 L HN 0.449 nan 8.230 nan 0.000 0.452 13 N N -3.222 115.478 118.700 0.000 0.000 3.157 13 N HA 0.184 4.925 4.740 0.001 0.000 0.291 13 N C 0.220 175.729 175.510 -0.002 0.000 1.515 13 N CA -0.041 53.010 53.050 0.001 0.000 0.807 13 N CB 0.367 38.856 38.487 0.002 0.000 1.672 13 N HN -0.107 nan 8.380 nan 0.000 0.592 14 S N -1.839 113.860 115.700 -0.003 0.000 2.562 14 S HA 0.052 4.523 4.470 0.001 0.000 0.221 14 S C 0.443 175.039 174.600 -0.006 0.000 0.975 14 S CA 0.345 58.542 58.200 -0.006 0.000 0.918 14 S CB -0.389 62.807 63.200 -0.007 0.000 0.772 14 S HN 0.565 nan 8.310 nan 0.000 0.531 15 E N 1.249 121.446 120.200 -0.004 0.000 2.435 15 E HA 0.336 4.686 4.350 0.001 0.000 0.195 15 E C 1.507 178.104 176.600 -0.005 0.000 1.029 15 E CA 0.691 57.089 56.400 -0.004 0.000 0.865 15 E CB -0.199 29.499 29.700 -0.003 0.000 0.833 15 E HN 0.643 nan 8.360 nan 0.000 0.510 16 G N 0.426 109.223 108.800 -0.005 0.000 2.255 16 G HA2 -0.261 3.699 3.960 0.001 0.000 0.196 16 G HA3 -0.261 3.699 3.960 0.001 0.000 0.196 16 G C 0.319 175.215 174.900 -0.006 0.000 0.998 16 G CA -0.115 44.981 45.100 -0.006 0.000 0.656 16 G HN 0.201 nan 8.290 nan 0.000 0.490 17 K N 1.668 122.065 120.400 -0.005 0.000 2.414 17 K HA 0.496 4.817 4.320 0.001 0.000 0.272 17 K C 0.799 177.396 176.600 -0.006 0.000 0.993 17 K CA 0.834 57.118 56.287 -0.005 0.000 0.964 17 K CB 0.336 32.834 32.500 -0.002 0.000 0.925 17 K HN 0.410 nan 8.250 nan 0.000 0.487 18 T N 0.622 115.171 114.554 -0.007 0.000 2.907 18 T HA 0.610 4.961 4.350 0.001 0.000 0.290 18 T C -0.519 174.177 174.700 -0.007 0.000 1.066 18 T CA -0.995 61.100 62.100 -0.009 0.000 1.012 18 T CB 1.086 69.946 68.868 -0.013 0.000 1.184 18 T HN 0.602 nan 8.240 nan 0.000 0.522 19 I N 0.578 121.143 120.570 -0.008 0.000 2.656 19 I HA 0.479 4.650 4.170 0.001 0.000 0.292 19 I C -1.187 174.925 176.117 -0.009 0.000 1.144 19 I CA -0.613 60.684 61.300 -0.005 0.000 1.038 19 I CB 2.317 40.318 38.000 0.000 0.000 1.244 19 I HN 0.793 nan 8.210 nan 0.000 0.420 20 T N 7.984 122.533 114.554 -0.008 0.000 2.781 20 T HA 0.443 4.793 4.350 0.001 0.000 0.305 20 T C 0.042 174.740 174.700 -0.004 0.000 1.001 20 T CA -0.335 61.758 62.100 -0.012 0.000 0.950 20 T CB 0.173 69.032 68.868 -0.015 0.000 0.955 20 T HN 0.331 nan 8.240 nan 0.000 0.471 21 L N 3.533 124.756 121.223 -0.001 0.000 2.483 21 L HA 0.258 4.598 4.340 0.001 0.000 0.276 21 L C 1.581 178.463 176.870 0.020 0.000 1.213 21 L CA -0.441 54.410 54.840 0.018 0.000 0.843 21 L CB 0.134 42.214 42.059 0.034 0.000 1.107 21 L HN 0.625 nan 8.230 nan 0.000 0.487 22 T N -2.247 112.327 114.554 0.034 0.000 2.874 22 T HA 0.115 4.466 4.350 0.001 0.000 0.281 22 T C 0.838 175.577 174.700 0.066 0.000 0.994 22 T CA -0.672 61.448 62.100 0.034 0.000 1.015 22 T CB 1.397 70.283 68.868 0.031 0.000 1.028 22 T HN 0.741 nan 8.240 nan 0.000 0.523 23 E N 0.348 120.582 120.200 0.057 0.000 2.153 23 E HA -0.181 4.169 4.350 0.001 0.000 0.194 23 E C 2.043 178.731 176.600 0.148 0.000 0.988 23 E CA 1.092 57.553 56.400 0.102 0.000 0.811 23 E CB -0.059 29.677 29.700 0.059 0.000 0.746 23 E HN 0.760 nan 8.360 nan 0.000 0.466 24 K N 0.270 120.722 120.400 0.086 0.000 2.057 24 K HA -0.209 4.111 4.320 0.001 0.000 0.207 24 K C 2.170 178.808 176.600 0.064 0.000 1.049 24 K CA 1.598 57.924 56.287 0.065 0.000 0.931 24 K CB 0.029 32.552 32.500 0.038 0.000 0.714 24 K HN 0.159 nan 8.250 nan 0.000 0.440 25 Q N -0.792 119.052 119.800 0.074 0.000 2.170 25 Q HA -0.210 4.131 4.340 0.001 0.000 0.203 25 Q C 1.896 177.950 176.000 0.091 0.000 0.976 25 Q CA 1.628 57.472 55.803 0.068 0.000 0.858 25 Q CB -0.198 28.578 28.738 0.065 0.000 0.907 25 Q HN 0.429 nan 8.270 nan 0.000 0.433 26 Y N 1.123 121.431 120.300 0.014 0.000 2.145 26 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 26 Y C 1.693 177.614 175.900 0.035 0.000 1.145 26 Y CA 1.409 59.523 58.100 0.023 0.000 1.148 26 Y CB -0.236 38.226 38.460 0.004 0.000 0.981 26 Y HN -0.005 nan 8.280 nan 0.000 0.507 27 L N 0.017 121.167 121.223 -0.121 0.000 2.056 27 L HA -0.176 4.165 4.340 0.001 0.000 0.207 27 L C 2.359 179.133 176.870 -0.161 0.000 1.078 27 L CA 1.721 56.438 54.840 -0.205 0.000 0.749 27 L CB -0.601 41.441 42.059 -0.028 0.000 0.901 27 L HN 0.261 nan 8.230 nan 0.000 0.433 28 E N 0.230 120.384 120.200 -0.078 0.000 2.110 28 E HA -0.165 4.185 4.350 0.001 0.000 0.193 28 E C 2.256 178.814 176.600 -0.070 0.000 0.988 28 E CA 1.039 57.407 56.400 -0.054 0.000 0.804 28 E CB -0.331 29.360 29.700 -0.014 0.000 0.745 28 E HN 0.558 nan 8.360 nan 0.000 0.458 29 G N 1.658 110.410 108.800 -0.079 0.000 2.440 29 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 29 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 29 G C 1.482 176.213 174.900 -0.282 0.000 1.154 29 G CA 0.768 45.826 45.100 -0.070 0.000 0.767 29 G HN 0.118 nan 8.290 nan 0.000 0.552 30 K N -0.249 119.913 120.400 -0.398 0.000 2.057 30 K HA -0.003 4.317 4.320 0.001 0.000 0.206 30 K C 2.559 179.024 176.600 -0.225 0.000 1.050 30 K CA 0.978 56.959 56.287 -0.510 0.000 0.935 30 K CB -0.126 32.157 32.500 -0.362 0.000 0.715 30 K HN 0.212 nan 8.250 nan 0.000 0.439 31 R N 1.106 121.526 120.500 -0.134 0.000 2.066 31 R HA -0.086 4.255 4.340 0.001 0.000 0.232 31 R C 2.133 178.444 176.300 0.018 0.000 1.131 31 R CA 1.208 57.279 56.100 -0.047 0.000 0.955 31 R CB -0.202 30.065 30.300 -0.055 0.000 0.851 31 R HN 0.101 nan 8.270 nan 0.000 0.432 32 L N -0.234 121.002 121.223 0.022 0.000 2.093 32 L HA -0.119 4.221 4.340 0.001 0.000 0.208 32 L C 2.342 179.302 176.870 0.149 0.000 1.085 32 L CA 0.988 55.894 54.840 0.110 0.000 0.755 32 L CB -0.440 41.673 42.059 0.090 0.000 0.904 32 L HN 0.209 nan 8.230 nan 0.000 0.435 33 F N 0.954 120.864 119.950 -0.068 0.000 2.146 33 F HA -0.264 4.263 4.527 0.001 0.000 0.298 33 F C 2.701 178.507 175.800 0.009 0.000 1.096 33 F CA 1.703 59.681 58.000 -0.036 0.000 1.275 33 F CB -0.052 38.848 39.000 -0.167 0.000 1.008 33 F HN 0.038 nan 8.300 nan 0.000 0.480 34 Q N -0.306 119.591 119.800 0.162 0.000 2.084 34 Q HA -0.274 4.066 4.340 0.001 0.000 0.202 34 Q C 2.053 178.081 176.000 0.047 0.000 0.978 34 Q CA 2.238 58.108 55.803 0.112 0.000 0.844 34 Q CB -1.081 27.726 28.738 0.115 0.000 0.898 34 Q HN 0.631 nan 8.270 nan 0.000 0.426 35 Y N -0.482 119.790 120.300 -0.047 0.000 2.163 35 Y HA 0.006 4.557 4.550 0.001 0.000 0.288 35 Y C 1.769 177.624 175.900 -0.076 0.000 1.136 35 Y CA 2.032 60.103 58.100 -0.048 0.000 1.147 35 Y CB -0.431 38.012 38.460 -0.029 0.000 0.987 35 Y HN 0.157 nan 8.280 nan 0.000 0.509 36 A N -2.660 120.010 122.820 -0.249 0.000 2.343 36 A HA 0.192 4.513 4.320 0.001 0.000 0.223 36 A C 1.524 178.913 177.584 -0.325 0.000 1.214 36 A CA 0.627 52.442 52.037 -0.368 0.000 0.900 36 A CB -0.663 18.230 19.000 -0.179 0.000 0.942 36 A HN 0.540 nan 8.150 nan 0.000 0.507 37 C N -2.474 116.565 119.300 -0.436 0.000 3.276 37 C HA 0.454 4.915 4.460 0.001 0.000 0.512 37 C C 2.739 177.401 174.990 -0.546 0.000 1.376 37 C CA 0.094 58.783 59.018 -0.549 0.000 2.319 37 C CB -0.270 26.923 27.740 -0.911 0.000 3.330 37 C HN 0.608 nan 8.230 nan 0.000 0.596 38 A N 2.510 125.001 122.820 -0.549 0.000 1.986 38 A HA -0.183 4.137 4.320 0.001 0.000 0.220 38 A C 2.264 179.780 177.584 -0.113 0.000 1.171 38 A CA 2.431 54.357 52.037 -0.185 0.000 0.640 38 A CB -0.822 18.186 19.000 0.012 0.000 0.811 38 A HN 0.770 nan 8.150 nan 0.000 0.451 39 S N -1.253 114.352 115.700 -0.158 0.000 2.402 39 S HA -0.229 4.242 4.470 0.001 0.000 0.233 39 S C 1.608 176.116 174.600 -0.155 0.000 1.030 39 S CA 1.653 59.773 58.200 -0.133 0.000 1.003 39 S CB -1.026 62.086 63.200 -0.146 0.000 0.813 39 S HN 0.635 nan 8.310 nan 0.000 0.477 40 C N -0.291 118.871 119.300 -0.231 0.000 3.364 40 C HA 0.412 4.872 4.460 0.001 0.000 0.340 40 C C 1.235 175.984 174.990 -0.403 0.000 1.336 40 C CA -0.534 58.283 59.018 -0.334 0.000 1.778 40 C CB -0.711 26.745 27.740 -0.474 0.000 2.398 40 C HN 0.627 nan 8.230 nan 0.000 0.667 41 H N 0.065 119.084 119.070 -0.085 0.000 2.567 41 H HA 0.230 4.787 4.556 0.000 0.000 0.267 41 H C 0.459 175.839 175.328 0.088 0.000 1.148 41 H CA 0.093 56.141 56.048 0.000 0.000 1.031 41 H CB 0.164 29.987 29.762 0.102 0.000 1.691 41 H HN 0.157 nan 8.280 nan 0.000 0.588 42 V N 1.327 121.319 119.914 0.129 0.000 2.625 42 V HA 0.070 4.191 4.120 0.001 0.000 0.305 42 V C 1.312 177.437 176.094 0.052 0.000 1.055 42 V CA 1.799 64.197 62.300 0.162 0.000 1.209 42 V CB -0.162 31.706 31.823 0.076 0.000 0.877 42 V HN 0.859 nan 8.190 nan 0.000 0.489 43 G N 4.136 112.980 108.800 0.074 0.000 2.168 43 G HA2 -0.056 3.905 3.960 0.001 0.000 0.257 43 G HA3 -0.056 3.905 3.960 0.001 0.000 0.257 43 G C 1.486 175.913 174.900 -0.789 0.000 0.997 43 G CA 0.837 45.861 45.100 -0.127 0.000 0.708 43 G HN 2.633 nan 8.290 nan 0.000 0.520 44 G N -1.145 106.954 108.800 -1.168 0.000 2.175 44 G HA2 -0.127 3.833 3.960 0.001 0.000 0.244 44 G HA3 -0.127 3.833 3.960 0.001 0.000 0.244 44 G C 0.712 175.213 174.900 -0.666 0.000 0.982 44 G CA 0.785 44.840 45.100 -1.741 0.000 0.641 44 G HN 2.097 nan 8.290 nan 0.000 0.527 45 I N -2.009 118.369 120.570 -0.320 0.000 3.468 45 I HA 0.833 5.003 4.170 0.001 0.000 0.299 45 I C 0.055 176.196 176.117 0.039 0.000 1.141 45 I CA -0.477 60.741 61.300 -0.137 0.000 0.950 45 I CB 1.518 39.454 38.000 -0.108 0.000 1.522 45 I HN -0.043 nan 8.210 nan 0.000 0.699 46 T N 1.784 116.344 114.554 0.011 0.000 3.078 46 T HA 0.305 4.655 4.350 0.001 0.000 0.328 46 T C -0.516 174.132 174.700 -0.086 0.000 0.987 46 T CA -0.693 61.404 62.100 -0.005 0.000 1.049 46 T CB 0.641 69.572 68.868 0.105 0.000 1.011 46 T HN 0.488 nan 8.240 nan 0.000 0.463 47 K N 1.858 122.169 120.400 -0.147 0.000 2.414 47 K HA 0.249 4.569 4.320 0.001 0.000 0.272 47 K C 1.261 177.806 176.600 -0.091 0.000 0.993 47 K CA 0.791 57.011 56.287 -0.110 0.000 0.964 47 K CB 0.329 32.755 32.500 -0.122 0.000 0.925 47 K HN 0.925 nan 8.250 nan 0.000 0.487 48 T N -1.800 112.717 114.554 -0.061 0.000 8.466 48 T HA -0.229 4.121 4.350 0.001 0.000 0.319 48 T C 0.163 174.844 174.700 -0.031 0.000 2.022 48 T CA 1.268 63.342 62.100 -0.043 0.000 3.147 48 T CB -1.248 67.596 68.868 -0.041 0.000 2.153 48 T HN 0.745 nan 8.240 nan 0.000 1.109 49 N N 0.931 119.611 118.700 -0.034 0.000 2.732 49 N HA 0.352 5.092 4.740 0.001 0.000 0.230 49 N C -2.490 172.999 175.510 -0.035 0.000 1.487 49 N CA -0.935 52.098 53.050 -0.027 0.000 0.765 49 N CB 1.401 39.883 38.487 -0.007 0.000 1.384 49 N HN 0.162 nan 8.380 nan 0.000 0.530 50 P HA -0.189 nan 4.420 nan 0.000 0.218 50 P C 1.456 178.721 177.300 -0.058 0.000 1.152 50 P CA 1.597 64.668 63.100 -0.047 0.000 0.857 50 P CB 0.270 31.943 31.700 -0.044 0.000 0.787 51 S N -1.244 114.412 115.700 -0.073 0.000 2.447 51 S HA -0.065 4.405 4.470 0.001 0.000 0.233 51 S C 1.196 175.707 174.600 -0.149 0.000 1.006 51 S CA 0.740 58.877 58.200 -0.105 0.000 0.957 51 S CB -1.209 61.918 63.200 -0.121 0.000 0.773 51 S HN 0.102 nan 8.310 nan 0.000 0.507 52 L N 3.242 124.390 121.223 -0.126 0.000 3.029 52 L HA 0.343 4.683 4.340 0.001 0.000 0.231 52 L C -0.022 176.838 176.870 -0.017 0.000 1.327 52 L CA -0.693 54.073 54.840 -0.124 0.000 1.166 52 L CB -0.642 41.365 42.059 -0.086 0.000 1.532 52 L HN 0.323 nan 8.230 nan 0.000 0.473 53 D N -0.293 120.090 120.400 -0.028 0.000 2.398 53 D HA 0.061 4.701 4.640 0.001 0.000 0.264 53 D C 0.833 177.126 176.300 -0.012 0.000 1.263 53 D CA -0.341 53.650 54.000 -0.015 0.000 1.037 53 D CB 0.822 41.580 40.800 -0.070 0.000 1.101 53 D HN 0.056 nan 8.370 nan 0.000 0.551 54 L N -1.275 119.918 121.223 -0.050 0.000 2.791 54 L HA 0.239 4.579 4.340 0.001 0.000 0.239 54 L C 0.800 177.818 176.870 0.245 0.000 1.203 54 L CA -0.413 54.460 54.840 0.054 0.000 1.002 54 L CB -0.442 41.670 42.059 0.089 0.000 1.295 54 L HN 0.082 nan 8.230 nan 0.000 0.504 55 R N -0.106 120.476 120.500 0.136 0.000 2.590 55 R HA 0.062 4.402 4.340 0.001 0.000 0.274 55 R C 1.305 177.702 176.300 0.162 0.000 1.061 55 R CA -0.043 56.187 56.100 0.216 0.000 1.081 55 R CB 0.905 31.272 30.300 0.112 0.000 0.984 55 R HN 0.044 nan 8.270 nan 0.000 0.448 56 T N 1.369 116.007 114.554 0.140 0.000 2.720 56 T HA -0.209 4.141 4.350 0.001 0.000 0.268 56 T C 1.575 176.309 174.700 0.057 0.000 1.037 56 T CA 1.713 63.854 62.100 0.068 0.000 1.144 56 T CB -0.100 68.781 68.868 0.022 0.000 0.864 56 T HN 0.610 nan 8.240 nan 0.000 0.444 57 E N 1.013 121.250 120.200 0.061 0.000 2.077 57 E HA -0.113 4.238 4.350 0.001 0.000 0.193 57 E C 2.231 178.880 176.600 0.081 0.000 0.989 57 E CA 1.584 58.017 56.400 0.056 0.000 0.800 57 E CB -0.612 29.117 29.700 0.049 0.000 0.746 57 E HN 0.440 nan 8.360 nan 0.000 0.452 58 T N 0.957 115.568 114.554 0.095 0.000 2.746 58 T HA -0.111 4.240 4.350 0.001 0.000 0.267 58 T C 1.834 176.654 174.700 0.201 0.000 1.039 58 T CA 1.401 63.588 62.100 0.144 0.000 1.142 58 T CB -0.256 68.665 68.868 0.089 0.000 0.866 58 T HN 0.137 nan 8.240 nan 0.000 0.444 59 L N 0.747 122.039 121.223 0.114 0.000 2.141 59 L HA -0.004 4.336 4.340 0.001 0.000 0.209 59 L C 3.033 179.915 176.870 0.020 0.000 1.094 59 L CA 1.006 55.884 54.840 0.062 0.000 0.763 59 L CB -0.661 41.412 42.059 0.024 0.000 0.908 59 L HN 0.244 nan 8.230 nan 0.000 0.437 60 A N -0.050 122.787 122.820 0.029 0.000 2.015 60 A HA -0.071 4.250 4.320 0.001 0.000 0.219 60 A C 2.098 179.674 177.584 -0.013 0.000 1.163 60 A CA 1.135 53.175 52.037 0.004 0.000 0.646 60 A CB -0.447 18.561 19.000 0.014 0.000 0.806 60 A HN 0.410 nan 8.150 nan 0.000 0.448 61 L N -0.738 120.496 121.223 0.020 0.000 2.592 61 L HA 0.221 4.561 4.340 0.001 0.000 0.227 61 L C 1.354 178.076 176.870 -0.248 0.000 1.127 61 L CA -0.102 54.737 54.840 -0.001 0.000 0.884 61 L CB -0.402 41.740 42.059 0.137 0.000 1.065 61 L HN 0.383 nan 8.230 nan 0.000 0.457 62 A N -0.030 122.550 122.820 -0.401 0.000 2.296 62 A HA 0.521 4.842 4.320 0.001 0.000 0.264 62 A C 0.064 177.381 177.584 -0.445 0.000 1.097 62 A CA 0.117 51.620 52.037 -0.890 0.000 0.811 62 A CB 0.329 19.039 19.000 -0.483 0.000 1.072 62 A HN 0.129 nan 8.150 nan 0.000 0.495 63 T N 3.001 117.322 114.554 -0.389 0.000 2.881 63 T HA 0.554 4.904 4.350 0.001 0.000 0.291 63 T C -2.697 171.945 174.700 -0.096 0.000 0.990 63 T CA -0.743 61.248 62.100 -0.182 0.000 0.976 63 T CB 1.619 70.401 68.868 -0.144 0.000 0.970 63 T HN 0.603 nan 8.240 nan 0.000 0.438 64 P HA 0.332 nan 4.420 nan 0.000 0.275 64 P C -2.878 174.386 177.300 -0.060 0.000 1.266 64 P CA -1.887 61.184 63.100 -0.048 0.000 0.793 64 P CB -0.498 31.191 31.700 -0.019 0.000 1.074 65 P HA 0.074 nan 4.420 nan 0.000 0.262 65 P C 0.505 177.788 177.300 -0.028 0.000 1.182 65 P CA 0.483 63.554 63.100 -0.049 0.000 0.761 65 P CB 0.101 31.781 31.700 -0.032 0.000 0.795 66 R N 2.150 122.629 120.500 -0.035 0.000 2.577 66 R HA 0.076 4.417 4.340 0.001 0.000 0.344 66 R C 0.162 176.449 176.300 -0.021 0.000 1.037 66 R CA 0.222 56.307 56.100 -0.026 0.000 1.102 66 R CB -0.098 30.163 30.300 -0.065 0.000 1.313 66 R HN 0.534 nan 8.270 nan 0.000 0.561 67 D N 0.464 120.855 120.400 -0.015 0.000 2.561 67 D HA 0.007 4.648 4.640 0.001 0.000 0.232 67 D C -0.401 175.892 176.300 -0.012 0.000 1.198 67 D CA -0.309 53.685 54.000 -0.010 0.000 0.826 67 D CB -0.449 40.347 40.800 -0.006 0.000 0.992 67 D HN 0.179 nan 8.370 nan 0.000 0.490 68 N N -1.468 117.228 118.700 -0.008 0.000 2.494 68 N HA 0.190 4.930 4.740 0.001 0.000 0.270 68 N C 0.564 176.077 175.510 0.005 0.000 1.285 68 N CA -0.880 52.167 53.050 -0.005 0.000 0.812 68 N CB 0.821 39.306 38.487 -0.003 0.000 1.557 68 N HN -0.310 nan 8.380 nan 0.000 0.487 69 I N 0.553 121.127 120.570 0.007 0.000 2.118 69 I HA -0.241 3.929 4.170 0.001 0.000 0.241 69 I C 1.844 177.977 176.117 0.028 0.000 1.070 69 I CA 1.739 63.050 61.300 0.018 0.000 1.327 69 I CB -1.116 36.894 38.000 0.017 0.000 1.034 69 I HN 0.741 nan 8.210 nan 0.000 0.405 70 E N 0.451 120.665 120.200 0.022 0.000 2.118 70 E HA -0.174 4.176 4.350 0.001 0.000 0.195 70 E C 2.289 178.910 176.600 0.035 0.000 0.992 70 E CA 1.209 57.624 56.400 0.027 0.000 0.804 70 E CB -0.372 29.339 29.700 0.018 0.000 0.741 70 E HN 0.612 nan 8.360 nan 0.000 0.458 71 G N 0.808 109.626 108.800 0.031 0.000 2.408 71 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 71 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 71 G C 1.537 176.481 174.900 0.073 0.000 1.150 71 G CA 0.363 45.488 45.100 0.042 0.000 0.776 71 G HN 0.088 nan 8.290 nan 0.000 0.542 72 L N 0.112 121.370 121.223 0.059 0.000 2.072 72 L HA -0.016 4.324 4.340 0.001 0.000 0.205 72 L C 2.964 179.905 176.870 0.118 0.000 1.079 72 L CA 0.250 55.136 54.840 0.076 0.000 0.752 72 L CB -0.342 41.745 42.059 0.047 0.000 0.906 72 L HN 0.068 nan 8.230 nan 0.000 0.436 73 V N -0.153 119.814 119.914 0.088 0.000 2.343 73 V HA -0.291 3.829 4.120 0.001 0.000 0.247 73 V C 2.046 178.190 176.094 0.084 0.000 1.051 73 V CA 1.850 64.200 62.300 0.084 0.000 1.036 73 V CB -0.511 31.349 31.823 0.060 0.000 0.654 73 V HN 0.426 nan 8.190 nan 0.000 0.451 74 D N -1.136 119.310 120.400 0.077 0.000 2.144 74 D HA -0.193 4.448 4.640 0.001 0.000 0.199 74 D C 1.913 178.247 176.300 0.058 0.000 0.984 74 D CA 1.337 55.370 54.000 0.055 0.000 0.834 74 D CB -0.295 40.531 40.800 0.045 0.000 0.955 74 D HN 0.571 nan 8.370 nan 0.000 0.465 75 Y N 0.652 120.940 120.300 -0.020 0.000 2.224 75 Y HA -0.104 4.447 4.550 0.001 0.000 0.289 75 Y C 2.242 178.113 175.900 -0.049 0.000 1.146 75 Y CA 1.279 59.346 58.100 -0.055 0.000 1.182 75 Y CB -0.127 38.287 38.460 -0.076 0.000 0.983 75 Y HN -0.107 nan 8.280 nan 0.000 0.524 76 M N -0.574 119.134 119.600 0.180 0.000 2.476 76 M HA -0.159 4.322 4.480 0.001 0.000 0.262 76 M C 1.700 178.036 176.300 0.060 0.000 1.079 76 M CA 1.497 56.883 55.300 0.144 0.000 1.104 76 M CB 0.018 32.709 32.600 0.152 0.000 1.409 76 M HN 0.136 nan 8.290 nan 0.000 0.467 77 K N -0.365 120.049 120.400 0.024 0.000 2.214 77 K HA 0.049 4.369 4.320 0.001 0.000 0.201 77 K C 0.422 177.004 176.600 -0.030 0.000 1.049 77 K CA 0.598 56.891 56.287 0.010 0.000 0.978 77 K CB 0.257 32.767 32.500 0.017 0.000 0.842 77 K HN 0.076 nan 8.250 nan 0.000 0.474 78 N N 0.948 119.595 118.700 -0.088 0.000 2.722 78 N HA 0.134 4.874 4.740 0.001 0.000 0.242 78 N C -2.978 172.361 175.510 -0.286 0.000 1.398 78 N CA -1.892 51.081 53.050 -0.128 0.000 0.755 78 N CB 1.031 39.474 38.487 -0.073 0.000 1.268 78 N HN -0.160 nan 8.380 nan 0.000 0.522 79 P HA 0.131 nan 4.420 nan 0.000 0.268 79 P C -0.466 176.506 177.300 -0.547 0.000 1.205 79 P CA 0.181 62.651 63.100 -1.050 0.000 0.771 79 P CB 1.045 32.089 31.700 -1.093 0.000 0.858 80 T N -1.618 112.660 114.554 -0.460 0.000 2.887 80 T HA 0.536 4.886 4.350 0.001 0.000 0.292 80 T C 0.239 174.963 174.700 0.041 0.000 1.087 80 T CA -0.664 61.366 62.100 -0.118 0.000 1.009 80 T CB 0.717 69.557 68.868 -0.047 0.000 1.203 80 T HN 0.472 nan 8.240 nan 0.000 0.518 81 T N -0.305 114.290 114.554 0.069 0.000 2.748 81 T HA 0.147 4.498 4.350 0.001 0.000 0.304 81 T C 0.832 175.643 174.700 0.186 0.000 1.041 81 T CA -0.422 61.760 62.100 0.137 0.000 1.033 81 T CB -0.024 68.906 68.868 0.104 0.000 0.995 81 T HN 0.589 nan 8.240 nan 0.000 0.536 82 Y N 1.662 122.009 120.300 0.078 0.000 2.256 82 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 82 Y C 2.042 177.971 175.900 0.049 0.000 1.155 82 Y CA 2.239 60.377 58.100 0.065 0.000 1.203 82 Y CB -0.482 38.006 38.460 0.047 0.000 0.980 82 Y HN 0.862 nan 8.280 nan 0.000 0.530 83 D N -1.937 118.517 120.400 0.090 0.000 2.340 83 D HA 0.114 4.755 4.640 0.001 0.000 0.220 83 D C 1.797 178.089 176.300 -0.014 0.000 1.039 83 D CA 0.712 54.717 54.000 0.008 0.000 0.866 83 D CB -0.640 40.193 40.800 0.054 0.000 0.913 83 D HN 0.330 nan 8.370 nan 0.000 0.523 84 G N 0.427 109.226 108.800 -0.002 0.000 2.186 84 G HA2 -0.377 3.583 3.960 0.001 0.000 0.266 84 G HA3 -0.377 3.583 3.960 0.001 0.000 0.266 84 G C 1.046 175.947 174.900 0.001 0.000 0.982 84 G CA 0.638 45.735 45.100 -0.004 0.000 0.670 84 G HN 0.371 nan 8.290 nan 0.000 0.533 85 E N -0.323 119.884 120.200 0.012 0.000 2.158 85 E HA 0.032 4.382 4.350 0.001 0.000 0.191 85 E C 1.156 177.762 176.600 0.010 0.000 0.982 85 E CA 1.114 57.520 56.400 0.011 0.000 0.823 85 E CB 0.077 29.788 29.700 0.018 0.000 0.766 85 E HN 0.729 nan 8.360 nan 0.000 0.468 86 Q N 0.216 120.025 119.800 0.014 0.000 2.365 86 Q HA 0.309 4.650 4.340 0.001 0.000 0.269 86 Q C -0.859 175.139 176.000 -0.003 0.000 1.061 86 Q CA -0.285 55.524 55.803 0.010 0.000 0.816 86 Q CB 2.224 30.974 28.738 0.020 0.000 1.325 86 Q HN -0.053 nan 8.270 nan 0.000 0.446 87 E N 2.048 122.240 120.200 -0.013 0.000 2.301 87 E HA 0.349 4.700 4.350 0.001 0.000 0.275 87 E C -0.096 176.493 176.600 -0.018 0.000 1.030 87 E CA -0.262 56.115 56.400 -0.037 0.000 0.852 87 E CB 0.896 30.575 29.700 -0.035 0.000 1.060 87 E HN 0.619 nan 8.360 nan 0.000 0.401 88 I N -1.069 119.480 120.570 -0.034 0.000 2.979 88 I HA 0.389 4.559 4.170 0.001 0.000 0.337 88 I C 0.822 176.970 176.117 0.053 0.000 1.453 88 I CA -0.497 60.815 61.300 0.020 0.000 0.891 88 I CB 0.807 38.835 38.000 0.047 0.000 1.887 88 I HN 0.420 nan 8.210 nan 0.000 0.546 89 A N 0.941 123.786 122.820 0.042 0.000 2.067 89 A HA -0.131 4.190 4.320 0.001 0.000 0.219 89 A C 2.229 179.939 177.584 0.209 0.000 1.158 89 A CA 1.349 53.444 52.037 0.098 0.000 0.661 89 A CB -0.270 18.770 19.000 0.067 0.000 0.801 89 A HN 0.619 nan 8.150 nan 0.000 0.452 90 E N 0.064 120.360 120.200 0.160 0.000 2.150 90 E HA -0.090 4.260 4.350 0.001 0.000 0.193 90 E C 1.679 178.443 176.600 0.274 0.000 0.985 90 E CA 1.401 57.905 56.400 0.173 0.000 0.814 90 E CB 0.041 29.790 29.700 0.081 0.000 0.752 90 E HN 0.365 nan 8.360 nan 0.000 0.466 91 V N -0.061 119.995 119.914 0.236 0.000 2.949 91 V HA -0.006 4.115 4.120 0.001 0.000 0.245 91 V C 1.107 177.291 176.094 0.150 0.000 1.086 91 V CA 0.313 62.749 62.300 0.227 0.000 1.097 91 V CB 0.018 31.924 31.823 0.137 0.000 0.762 91 V HN 0.227 nan 8.190 nan 0.000 0.470 92 H N 1.584 120.660 119.070 0.010 0.000 2.519 92 H HA 0.318 4.874 4.556 0.001 0.000 0.316 92 H C -2.727 172.351 175.328 -0.417 0.000 1.065 92 H CA -2.486 53.455 56.048 -0.179 0.000 1.264 92 H CB 1.948 31.686 29.762 -0.041 0.000 1.413 92 H HN 0.121 nan 8.280 nan 0.000 0.465 93 P HA -0.052 nan 4.420 nan 0.000 0.261 93 P C -0.784 176.450 177.300 -0.110 0.000 1.173 93 P CA 0.668 63.202 63.100 -0.942 0.000 0.760 93 P CB 0.609 31.773 31.700 -0.893 0.000 0.783 94 S N 1.884 117.598 115.700 0.024 0.000 2.611 94 S HA 0.301 4.771 4.470 0.001 0.000 0.268 94 S C 0.292 174.949 174.600 0.095 0.000 1.156 94 S CA -0.733 57.516 58.200 0.081 0.000 0.817 94 S CB 0.361 63.596 63.200 0.059 0.000 1.122 94 S HN 0.041 nan 8.310 nan 0.000 0.466 95 L N 1.057 122.323 121.223 0.072 0.000 2.141 95 L HA 0.218 4.559 4.340 0.001 0.000 0.209 95 L C 2.696 179.606 176.870 0.066 0.000 1.094 95 L CA 1.607 56.489 54.840 0.069 0.000 0.763 95 L CB -0.870 41.221 42.059 0.053 0.000 0.908 95 L HN 0.723 nan 8.230 nan 0.000 0.437 96 R N -0.992 119.543 120.500 0.058 0.000 2.235 96 R HA 0.005 4.345 4.340 0.001 0.000 0.213 96 R C 1.146 177.491 176.300 0.075 0.000 1.059 96 R CA 1.078 57.209 56.100 0.051 0.000 0.997 96 R CB -0.142 30.176 30.300 0.029 0.000 0.884 96 R HN 0.430 nan 8.270 nan 0.000 0.462 97 S N -1.483 114.294 115.700 0.128 0.000 2.741 97 S HA 0.332 4.802 4.470 0.001 0.000 0.247 97 S C 1.113 175.837 174.600 0.206 0.000 1.050 97 S CA -0.175 58.133 58.200 0.179 0.000 1.025 97 S CB 1.367 64.759 63.200 0.321 0.000 0.897 97 S HN 0.202 nan 8.310 nan 0.000 0.508 98 A N 2.725 125.628 122.820 0.139 0.000 2.125 98 A HA -0.122 4.199 4.320 0.001 0.000 0.219 98 A C 2.033 179.659 177.584 0.070 0.000 1.156 98 A CA 1.532 53.643 52.037 0.124 0.000 0.671 98 A CB -0.545 18.508 19.000 0.089 0.000 0.794 98 A HN 0.739 nan 8.150 nan 0.000 0.459 99 D N 1.048 121.465 120.400 0.029 0.000 2.117 99 D HA -0.178 4.462 4.640 0.001 0.000 0.198 99 D C 1.628 177.885 176.300 -0.072 0.000 0.982 99 D CA 1.600 55.592 54.000 -0.014 0.000 0.828 99 D CB -0.754 40.035 40.800 -0.020 0.000 0.967 99 D HN 0.687 nan 8.370 nan 0.000 0.464 100 I N -4.495 115.982 120.570 -0.155 0.000 3.860 100 I HA 0.259 4.429 4.170 0.001 0.000 0.319 100 I C -0.093 175.704 176.117 -0.532 0.000 1.279 100 I CA -0.221 60.862 61.300 -0.362 0.000 1.220 100 I CB -0.143 37.548 38.000 -0.515 0.000 1.027 100 I HN -0.308 nan 8.210 nan 0.000 0.428 101 F N 2.352 122.288 119.950 -0.024 0.000 2.550 101 F HA 0.473 5.001 4.527 0.001 0.000 0.348 101 F C -1.852 173.931 175.800 -0.029 0.000 1.219 101 F CA -2.559 55.417 58.000 -0.041 0.000 1.203 101 F CB 0.553 39.525 39.000 -0.046 0.000 1.436 101 F HN -0.196 nan 8.300 nan 0.000 0.541 102 P HA -0.244 nan 4.420 nan 0.000 0.218 102 P C 1.341 178.694 177.300 0.089 0.000 1.152 102 P CA 1.796 64.938 63.100 0.070 0.000 0.857 102 P CB 0.217 31.942 31.700 0.041 0.000 0.787 103 K N -1.475 118.960 120.400 0.058 0.000 2.360 103 K HA -0.049 4.272 4.320 0.001 0.000 0.201 103 K C 1.582 178.242 176.600 0.101 0.000 1.046 103 K CA 0.946 57.252 56.287 0.031 0.000 0.945 103 K CB -0.286 32.037 32.500 -0.295 0.000 0.750 103 K HN 0.171 nan 8.250 nan 0.000 0.464 104 M N -0.068 119.587 119.600 0.093 0.000 2.541 104 M HA 0.019 4.499 4.480 0.001 0.000 0.252 104 M C 1.422 177.783 176.300 0.102 0.000 1.125 104 M CA 1.047 56.406 55.300 0.098 0.000 1.091 104 M CB -0.377 32.281 32.600 0.098 0.000 1.420 104 M HN 0.060 nan 8.290 nan 0.000 0.486 105 R N 0.555 121.115 120.500 0.101 0.000 2.115 105 R HA -0.057 4.284 4.340 0.001 0.000 0.230 105 R C 0.936 177.282 176.300 0.077 0.000 1.111 105 R CA 1.080 57.228 56.100 0.080 0.000 0.976 105 R CB -0.365 29.976 30.300 0.069 0.000 0.870 105 R HN 0.521 nan 8.270 nan 0.000 0.445 106 N N 0.243 119.003 118.700 0.100 0.000 2.313 106 N HA 0.116 4.857 4.740 0.001 0.000 0.207 106 N C -0.716 174.839 175.510 0.075 0.000 1.141 106 N CA -0.185 52.912 53.050 0.079 0.000 0.830 106 N CB 0.408 38.941 38.487 0.077 0.000 1.008 106 N HN -0.000 nan 8.380 nan 0.000 0.481 107 L N 1.362 122.637 121.223 0.087 0.000 2.264 107 L HA 0.294 4.635 4.340 0.001 0.000 0.289 107 L C 0.880 177.785 176.870 0.058 0.000 1.044 107 L CA -0.629 54.259 54.840 0.079 0.000 0.807 107 L CB 0.844 42.961 42.059 0.097 0.000 1.192 107 L HN 0.130 nan 8.230 nan 0.000 0.425 108 T N -2.022 112.560 114.554 0.046 0.000 2.824 108 T HA 0.138 4.488 4.350 0.001 0.000 0.277 108 T C 0.894 175.619 174.700 0.041 0.000 0.975 108 T CA -0.605 61.517 62.100 0.037 0.000 0.966 108 T CB 1.813 70.697 68.868 0.027 0.000 1.054 108 T HN 0.571 nan 8.240 nan 0.000 0.533 109 E N 0.519 120.740 120.200 0.035 0.000 2.077 109 E HA -0.124 4.226 4.350 0.001 0.000 0.193 109 E C 1.984 178.606 176.600 0.038 0.000 0.989 109 E CA 1.646 58.068 56.400 0.036 0.000 0.800 109 E CB -0.345 29.372 29.700 0.029 0.000 0.746 109 E HN 0.712 nan 8.360 nan 0.000 0.452 110 K N 0.139 120.558 120.400 0.032 0.000 2.097 110 K HA -0.139 4.181 4.320 0.001 0.000 0.206 110 K C 1.771 178.394 176.600 0.038 0.000 1.049 110 K CA 1.389 57.695 56.287 0.031 0.000 0.933 110 K CB -0.118 32.396 32.500 0.024 0.000 0.717 110 K HN 0.209 nan 8.250 nan 0.000 0.442 111 D N 1.095 121.519 120.400 0.041 0.000 2.117 111 D HA -0.133 4.508 4.640 0.001 0.000 0.197 111 D C 1.975 178.316 176.300 0.069 0.000 0.987 111 D CA 0.990 55.020 54.000 0.051 0.000 0.829 111 D CB -0.169 40.664 40.800 0.054 0.000 0.961 111 D HN 0.144 nan 8.370 nan 0.000 0.460 112 L N 0.460 121.724 121.223 0.070 0.000 2.046 112 L HA -0.135 4.206 4.340 0.001 0.000 0.208 112 L C 2.580 179.498 176.870 0.080 0.000 1.077 112 L CA 0.615 55.505 54.840 0.082 0.000 0.747 112 L CB -0.464 41.640 42.059 0.074 0.000 0.896 112 L HN -0.059 nan 8.230 nan 0.000 0.432 113 V N 0.225 120.177 119.914 0.063 0.000 2.343 113 V HA -0.273 3.848 4.120 0.001 0.000 0.247 113 V C 2.778 178.910 176.094 0.063 0.000 1.051 113 V CA 1.794 64.128 62.300 0.056 0.000 1.036 113 V CB -0.789 31.059 31.823 0.042 0.000 0.654 113 V HN 0.474 nan 8.190 nan 0.000 0.451 114 A N -0.127 122.731 122.820 0.064 0.000 1.902 114 A HA -0.162 4.158 4.320 0.001 0.000 0.217 114 A C 2.171 179.814 177.584 0.099 0.000 1.181 114 A CA 1.844 53.922 52.037 0.067 0.000 0.623 114 A CB -0.512 18.517 19.000 0.048 0.000 0.818 114 A HN 0.510 nan 8.150 nan 0.000 0.443 115 I N -0.308 120.337 120.570 0.124 0.000 2.252 115 I HA -0.263 3.908 4.170 0.001 0.000 0.245 115 I C 2.966 179.206 176.117 0.204 0.000 1.102 115 I CA 0.999 62.419 61.300 0.201 0.000 1.385 115 I CB -0.345 37.782 38.000 0.210 0.000 1.064 115 I HN 0.357 nan 8.210 nan 0.000 0.414 116 A N 0.975 123.877 122.820 0.136 0.000 1.902 116 A HA -0.137 4.183 4.320 0.001 0.000 0.217 116 A C 2.443 180.059 177.584 0.054 0.000 1.181 116 A CA 1.906 54.001 52.037 0.095 0.000 0.623 116 A CB -1.437 17.605 19.000 0.070 0.000 0.818 116 A HN 0.462 nan 8.150 nan 0.000 0.443 117 G N -1.355 107.479 108.800 0.056 0.000 2.422 117 G HA2 -0.305 3.656 3.960 0.001 0.000 0.218 117 G HA3 -0.305 3.656 3.960 0.001 0.000 0.218 117 G C 1.479 176.376 174.900 -0.006 0.000 1.146 117 G CA 1.463 46.578 45.100 0.026 0.000 0.769 117 G HN 0.745 nan 8.290 nan 0.000 0.547 118 H N 0.653 119.674 119.070 -0.081 0.000 2.353 118 H HA 0.050 4.606 4.556 0.001 0.000 0.300 118 H C 2.489 177.580 175.328 -0.394 0.000 1.090 118 H CA 1.574 57.499 56.048 -0.205 0.000 1.327 118 H CB -0.193 29.456 29.762 -0.189 0.000 1.383 118 H HN 0.339 nan 8.280 nan 0.000 0.508 119 I N -0.175 120.244 120.570 -0.251 0.000 2.286 119 I HA -0.247 3.924 4.170 0.001 0.000 0.248 119 I C 1.953 177.831 176.117 -0.398 0.000 1.115 119 I CA 1.057 62.182 61.300 -0.291 0.000 1.392 119 I CB -0.124 37.910 38.000 0.056 0.000 1.065 119 I HN 0.285 nan 8.210 nan 0.000 0.418 120 L N -0.685 120.382 121.223 -0.261 0.000 2.270 120 L HA -0.051 4.289 4.340 0.001 0.000 0.210 120 L C 2.338 179.030 176.870 -0.297 0.000 1.104 120 L CA 0.371 55.076 54.840 -0.225 0.000 0.804 120 L CB -0.218 41.773 42.059 -0.114 0.000 0.937 120 L HN 0.053 nan 8.230 nan 0.000 0.450 121 V N -0.783 118.930 119.914 -0.336 0.000 2.446 121 V HA -0.116 4.005 4.120 0.001 0.000 0.244 121 V C 2.425 178.255 176.094 -0.439 0.000 1.039 121 V CA 1.086 63.207 62.300 -0.298 0.000 1.045 121 V CB -0.245 31.489 31.823 -0.149 0.000 0.681 121 V HN 0.321 nan 8.190 nan 0.000 0.459 122 E N 0.527 120.271 120.200 -0.760 0.000 2.086 122 E HA -0.203 4.148 4.350 0.001 0.000 0.200 122 E C 0.028 176.230 176.600 -0.662 0.000 1.012 122 E CA 2.149 58.029 56.400 -0.865 0.000 0.812 122 E CB -1.789 26.950 29.700 -1.603 0.000 0.743 122 E HN 0.519 nan 8.360 nan 0.000 0.453 123 P HA -0.131 nan 4.420 nan 0.000 0.220 123 P C 0.931 178.123 177.300 -0.180 0.000 1.148 123 P CA 1.314 64.211 63.100 -0.338 0.000 0.803 123 P CB -0.083 31.467 31.700 -0.250 0.000 0.782 124 K N -0.806 119.464 120.400 -0.216 0.000 2.365 124 K HA 0.072 4.392 4.320 0.001 0.000 0.199 124 K C 2.034 178.562 176.600 -0.119 0.000 1.045 124 K CA 0.719 56.922 56.287 -0.141 0.000 0.962 124 K CB -0.106 32.307 32.500 -0.144 0.000 0.759 124 K HN 0.256 nan 8.250 nan 0.000 0.469 125 I N -0.185 120.302 120.570 -0.138 0.000 3.039 125 I HA -0.088 4.082 4.170 0.001 0.000 0.270 125 I C 1.584 177.673 176.117 -0.047 0.000 1.150 125 I CA 0.550 61.794 61.300 -0.094 0.000 1.448 125 I CB 0.262 38.204 38.000 -0.097 0.000 1.197 125 I HN 0.001 nan 8.210 nan 0.000 0.450 126 L N 0.261 121.462 121.223 -0.036 0.000 2.554 126 L HA 0.353 4.693 4.340 0.001 0.000 0.225 126 L C 1.458 178.358 176.870 0.050 0.000 1.104 126 L CA 0.303 55.162 54.840 0.032 0.000 0.866 126 L CB -0.475 41.644 42.059 0.100 0.000 1.047 126 L HN 0.406 nan 8.230 nan 0.000 0.468 127 G N 1.054 109.870 108.800 0.027 0.000 2.574 127 G HA2 -0.357 3.604 3.960 0.001 0.000 0.286 127 G HA3 -0.357 3.604 3.960 0.001 0.000 0.286 127 G C 0.412 175.365 174.900 0.088 0.000 1.212 127 G CA 0.360 45.484 45.100 0.040 0.000 0.979 127 G HN 0.258 nan 8.290 nan 0.000 0.557 128 D N 0.883 121.324 120.400 0.068 0.000 2.351 128 D HA -0.031 4.609 4.640 0.001 0.000 0.216 128 D C 2.309 178.657 176.300 0.081 0.000 0.968 128 D CA 1.141 55.184 54.000 0.071 0.000 0.899 128 D CB -0.080 40.745 40.800 0.041 0.000 0.907 128 D HN 0.557 nan 8.370 nan 0.000 0.514 129 K N -0.186 120.270 120.400 0.094 0.000 2.211 129 K HA -0.093 4.227 4.320 0.001 0.000 0.203 129 K C 1.099 177.778 176.600 0.132 0.000 1.050 129 K CA 0.214 56.557 56.287 0.092 0.000 0.945 129 K CB 0.162 32.717 32.500 0.092 0.000 0.732 129 K HN 0.267 nan 8.250 nan 0.000 0.451 130 W N 2.131 123.418 121.300 -0.022 0.000 2.345 130 W HA 0.243 4.903 4.660 -0.001 0.000 0.308 130 W C 0.056 176.564 176.519 -0.017 0.000 1.273 130 W CA 1.164 58.489 57.345 -0.033 0.000 1.243 130 W CB 0.265 29.683 29.460 -0.071 0.000 1.260 130 W HN 0.357 nan 8.180 nan 0.000 0.509 131 G N 0.000 108.489 108.800 -0.518 0.000 5.446 131 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 131 G CA 0.000 44.869 45.100 -0.385 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925