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 1xb6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDRScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL 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 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 E N 1.523 121.733 120.200 0.015 0.000 2.028 2 E HA 0.333 4.683 4.350 0.001 0.000 0.266 2 E C -0.355 176.271 176.600 0.044 0.000 0.962 2 E CA -0.405 56.001 56.400 0.009 0.000 0.784 2 E CB 0.843 30.560 29.700 0.028 0.000 1.114 2 E HN 0.581 nan 8.360 nan 0.000 0.414 3 c N 2.419 120.982 118.600 -0.062 0.000 2.668 3 c HA 0.202 4.772 4.570 0.001 0.000 0.301 3 c C 0.463 174.169 174.090 -0.639 0.000 1.351 3 c CA -0.361 55.898 56.329 -0.116 0.000 1.757 3 c CB -1.612 40.834 42.510 -0.105 0.000 2.179 3 c HN 0.631 nan 8.230 nan 0.000 0.586 4 S N -0.948 114.358 115.700 -0.658 0.000 2.596 4 S HA 0.783 5.254 4.470 0.001 0.000 0.270 4 S C -1.442 172.827 174.600 -0.551 0.000 1.155 4 S CA -0.588 57.078 58.200 -0.890 0.000 0.827 4 S CB 1.855 64.742 63.200 -0.522 0.000 1.130 4 S HN 0.142 nan 8.310 nan 0.000 0.467 5 V N 0.893 120.499 119.914 -0.514 0.000 2.932 5 V HA 0.582 4.702 4.120 0.001 0.000 0.307 5 V C -2.036 173.891 176.094 -0.278 0.000 1.147 5 V CA -0.588 61.561 62.300 -0.253 0.000 0.951 5 V CB 2.176 33.947 31.823 -0.086 0.000 1.031 5 V HN 1.049 nan 8.190 nan 0.000 0.426 6 D N 5.289 125.574 120.400 -0.191 0.000 2.233 6 D HA 0.551 5.191 4.640 0.001 0.000 0.240 6 D C -0.482 175.731 176.300 -0.146 0.000 1.074 6 D CA 0.323 54.222 54.000 -0.168 0.000 0.838 6 D CB 2.166 42.900 40.800 -0.110 0.000 1.124 6 D HN 0.617 nan 8.370 nan 0.000 0.475 7 I N 0.948 121.419 120.570 -0.164 0.000 2.689 7 I HA 0.265 4.435 4.170 0.001 0.000 0.299 7 I C -1.222 174.897 176.117 0.004 0.000 1.059 7 I CA -0.625 60.606 61.300 -0.115 0.000 1.055 7 I CB 1.662 39.496 38.000 -0.277 0.000 1.243 7 I HN 0.108 nan 8.210 nan 0.000 0.425 8 Q N 4.771 124.626 119.800 0.092 0.000 2.337 8 Q HA 0.584 4.924 4.340 0.001 0.000 0.266 8 Q C -0.639 175.485 176.000 0.207 0.000 1.023 8 Q CA -0.877 55.003 55.803 0.129 0.000 0.829 8 Q CB 2.307 31.093 28.738 0.080 0.000 1.306 8 Q HN 0.807 nan 8.270 nan 0.000 0.449 9 G N 1.945 110.811 108.800 0.109 0.000 2.478 9 G HA2 0.442 4.402 3.960 0.001 0.000 0.317 9 G HA3 0.442 4.402 3.960 0.001 0.000 0.317 9 G C -0.656 174.040 174.900 -0.341 0.000 1.259 9 G CA -0.409 44.544 45.100 -0.244 0.000 0.933 9 G HN 0.642 nan 8.290 nan 0.000 0.478 10 N N 0.408 118.939 118.700 -0.281 0.000 2.813 10 N HA 0.302 5.042 4.740 0.001 0.000 0.320 10 N C 0.096 175.607 175.510 0.002 0.000 1.315 10 N CA -0.912 52.070 53.050 -0.114 0.000 0.871 10 N CB 0.890 39.359 38.487 -0.030 0.000 1.241 10 N HN 0.143 nan 8.380 nan 0.000 0.602 11 D N -1.197 119.253 120.400 0.082 0.000 2.347 11 D HA -0.021 4.619 4.640 0.001 0.000 0.215 11 D C 0.435 176.739 176.300 0.007 0.000 0.976 11 D CA 0.974 55.032 54.000 0.097 0.000 0.884 11 D CB 0.017 40.871 40.800 0.090 0.000 0.915 11 D HN 0.475 nan 8.370 nan 0.000 0.526 12 Q N -0.431 119.353 119.800 -0.027 0.000 2.280 12 Q HA 0.288 4.628 4.340 0.001 0.000 0.201 12 Q C 0.561 176.487 176.000 -0.123 0.000 0.890 12 Q CA -0.197 55.570 55.803 -0.059 0.000 0.947 12 Q CB 0.156 28.869 28.738 -0.040 0.000 1.081 12 Q HN 0.106 nan 8.270 nan 0.000 0.502 13 M N 0.267 119.760 119.600 -0.178 0.000 2.503 13 M HA -0.291 4.189 4.480 0.001 0.000 0.208 13 M C -1.511 174.584 176.300 -0.342 0.000 0.434 13 M CA 0.551 55.650 55.300 -0.335 0.000 0.551 13 M CB -0.772 31.601 32.600 -0.380 0.000 2.025 13 M HN 0.244 nan 8.290 nan 0.000 0.827 14 Q N 0.052 119.662 119.800 -0.318 0.000 2.375 14 Q HA 0.644 4.984 4.340 0.001 0.000 0.271 14 Q C -0.949 174.902 176.000 -0.248 0.000 1.074 14 Q CA -0.767 54.900 55.803 -0.227 0.000 0.808 14 Q CB 1.694 30.381 28.738 -0.085 0.000 1.327 14 Q HN 0.261 nan 8.270 nan 0.000 0.441 15 F N 1.770 121.680 119.950 -0.067 0.000 2.370 15 F HA 0.143 4.671 4.527 0.001 0.000 0.324 15 F C 1.424 177.247 175.800 0.038 0.000 1.116 15 F CA -0.818 57.189 58.000 0.012 0.000 1.123 15 F CB 0.631 39.741 39.000 0.184 0.000 1.238 15 F HN 0.595 nan 8.300 nan 0.000 0.536 16 N N -0.765 118.098 118.700 0.272 0.000 2.268 16 N HA 0.019 4.759 4.740 0.001 0.000 0.204 16 N C -0.166 175.430 175.510 0.143 0.000 1.124 16 N CA 0.176 53.318 53.050 0.153 0.000 0.838 16 N CB 0.314 38.858 38.487 0.094 0.000 0.994 16 N HN 0.499 nan 8.380 nan 0.000 0.489 17 T N 0.120 114.797 114.554 0.206 0.000 2.894 17 T HA 0.363 4.714 4.350 0.001 0.000 0.309 17 T C -1.075 173.843 174.700 0.363 0.000 1.208 17 T CA -0.718 61.508 62.100 0.211 0.000 1.016 17 T CB 0.906 69.856 68.868 0.137 0.000 1.192 17 T HN 0.262 nan 8.240 nan 0.000 0.491 18 N N 1.581 120.461 118.700 0.301 0.000 2.238 18 N HA 0.506 5.246 4.740 0.001 0.000 0.235 18 N C -0.622 175.052 175.510 0.273 0.000 1.209 18 N CA -0.289 52.931 53.050 0.282 0.000 0.879 18 N CB 1.043 39.611 38.487 0.135 0.000 1.136 18 N HN 0.703 nan 8.380 nan 0.000 0.517 19 A N 0.406 123.440 122.820 0.357 0.000 2.500 19 A HA 0.563 4.884 4.320 0.001 0.000 0.288 19 A C -1.468 176.270 177.584 0.256 0.000 1.045 19 A CA -0.619 51.595 52.037 0.295 0.000 0.830 19 A CB 0.460 19.556 19.000 0.161 0.000 1.337 19 A HN 0.200 nan 8.150 nan 0.000 0.400 20 I N 2.487 123.228 120.570 0.286 0.000 2.441 20 I HA 0.566 4.736 4.170 0.001 0.000 0.295 20 I C 0.490 176.650 176.117 0.072 0.000 0.994 20 I CA -0.456 60.923 61.300 0.132 0.000 1.144 20 I CB 2.509 40.544 38.000 0.059 0.000 1.314 20 I HN 0.738 nan 8.210 nan 0.000 0.445 21 T N 2.797 117.359 114.554 0.013 0.000 2.856 21 T HA 0.698 5.049 4.350 0.001 0.000 0.283 21 T C -0.641 173.952 174.700 -0.180 0.000 1.008 21 T CA -0.744 61.330 62.100 -0.044 0.000 0.997 21 T CB 1.887 70.760 68.868 0.007 0.000 0.992 21 T HN 0.193 nan 8.240 nan 0.000 0.454 22 V N 3.021 122.785 119.914 -0.249 0.000 2.349 22 V HA 0.298 4.419 4.120 0.001 0.000 0.284 22 V C 0.045 176.060 176.094 -0.131 0.000 1.014 22 V CA -0.955 61.106 62.300 -0.398 0.000 0.826 22 V CB 1.199 32.660 31.823 -0.603 0.000 1.009 22 V HN 1.051 nan 8.190 nan 0.000 0.431 23 D N 4.006 124.389 120.400 -0.028 0.000 2.520 23 D HA -0.007 4.634 4.640 0.001 0.000 0.243 23 D C 1.361 177.658 176.300 -0.006 0.000 1.160 23 D CA 0.380 54.383 54.000 0.004 0.000 0.877 23 D CB 0.819 41.640 40.800 0.035 0.000 1.150 23 D HN 0.443 nan 8.370 nan 0.000 0.494 24 R N 1.740 122.236 120.500 -0.006 0.000 2.200 24 R HA -0.126 4.214 4.340 0.001 0.000 0.234 24 R C 2.037 178.338 176.300 0.002 0.000 1.127 24 R CA 1.318 57.416 56.100 -0.003 0.000 0.989 24 R CB -0.022 30.281 30.300 0.004 0.000 0.869 24 R HN 0.482 nan 8.270 nan 0.000 0.459 25 S N -0.681 115.021 115.700 0.004 0.000 2.522 25 S HA -0.005 4.466 4.470 0.001 0.000 0.227 25 S C 0.909 175.509 174.600 0.000 0.000 0.986 25 S CA -0.222 57.980 58.200 0.003 0.000 0.929 25 S CB -0.129 63.072 63.200 0.003 0.000 0.769 25 S HN 0.166 nan 8.310 nan 0.000 0.529 26 c N 2.839 121.443 118.600 0.005 0.000 2.632 26 c HA 0.407 4.977 4.570 0.001 0.000 0.415 26 c C 1.784 175.867 174.090 -0.012 0.000 1.332 26 c CA -0.404 55.927 56.329 0.002 0.000 1.874 26 c CB 0.565 43.101 42.510 0.042 0.000 2.596 26 c HN 0.619 nan 8.230 nan 0.000 0.590 27 K N 1.577 121.963 120.400 -0.024 0.000 2.076 27 K HA 0.000 4.321 4.320 0.001 0.000 0.204 27 K C 0.557 177.129 176.600 -0.046 0.000 1.051 27 K CA 1.609 57.880 56.287 -0.026 0.000 0.949 27 K CB 0.117 32.602 32.500 -0.025 0.000 0.726 27 K HN 0.766 nan 8.250 nan 0.000 0.443 28 Q N -1.392 118.361 119.800 -0.078 0.000 2.433 28 Q HA 0.473 4.813 4.340 0.001 0.000 0.279 28 Q C -1.752 174.135 176.000 -0.188 0.000 1.105 28 Q CA -0.672 55.043 55.803 -0.147 0.000 0.815 28 Q CB 1.932 30.588 28.738 -0.136 0.000 1.403 28 Q HN 0.111 nan 8.270 nan 0.000 0.435 29 F N -0.153 119.429 119.950 -0.613 0.000 2.556 29 F HA 0.675 5.203 4.527 0.001 0.000 0.314 29 F C -0.914 174.490 175.800 -0.660 0.000 1.106 29 F CA -0.289 57.313 58.000 -0.663 0.000 0.911 29 F CB 2.057 40.557 39.000 -0.832 0.000 1.190 29 F HN 0.378 nan 8.300 nan 0.000 0.448 30 T N 4.961 118.912 114.554 -1.005 0.000 2.807 30 T HA 0.593 4.944 4.350 0.001 0.000 0.279 30 T C -1.165 173.075 174.700 -0.766 0.000 0.993 30 T CA -0.571 61.128 62.100 -0.669 0.000 0.970 30 T CB 1.622 70.204 68.868 -0.477 0.000 0.950 30 T HN 0.328 nan 8.240 nan 0.000 0.441 31 V N 4.099 123.697 119.914 -0.527 0.000 2.384 31 V HA 0.403 4.523 4.120 0.001 0.000 0.287 31 V C -0.227 175.602 176.094 -0.443 0.000 1.020 31 V CA -0.989 60.938 62.300 -0.622 0.000 0.850 31 V CB 1.342 32.492 31.823 -1.122 0.000 0.987 31 V HN 0.853 nan 8.190 nan 0.000 0.436 32 N N 4.320 122.801 118.700 -0.366 0.000 2.501 32 N HA 0.538 5.278 4.740 0.001 0.000 0.245 32 N C -0.958 174.443 175.510 -0.182 0.000 0.974 32 N CA -0.527 52.387 53.050 -0.227 0.000 0.941 32 N CB 1.691 40.068 38.487 -0.184 0.000 1.122 32 N HN 0.524 nan 8.380 nan 0.000 0.507 33 L N 2.624 123.781 121.223 -0.110 0.000 2.295 33 L HA 0.605 4.945 4.340 0.001 0.000 0.285 33 L C -0.182 176.725 176.870 0.062 0.000 1.035 33 L CA -0.061 54.773 54.840 -0.010 0.000 0.806 33 L CB 1.025 43.133 42.059 0.081 0.000 1.214 33 L HN 0.586 nan 8.230 nan 0.000 0.426 34 S N 2.624 118.384 115.700 0.100 0.000 2.697 34 S HA 0.566 5.036 4.470 0.001 0.000 0.289 34 S C -1.006 173.726 174.600 0.220 0.000 1.149 34 S CA -0.685 57.598 58.200 0.138 0.000 0.850 34 S CB 1.497 64.747 63.200 0.084 0.000 1.151 34 S HN 0.766 nan 8.310 nan 0.000 0.491 35 H N 1.657 120.799 119.070 0.119 0.000 2.761 35 H HA 0.509 5.065 4.556 0.001 0.000 0.263 35 H C -3.042 172.341 175.328 0.093 0.000 1.292 35 H CA -1.899 54.236 56.048 0.146 0.000 1.540 35 H CB 0.911 30.764 29.762 0.152 0.000 1.569 35 H HN 0.432 nan 8.280 nan 0.000 0.510 36 P HA 0.329 nan 4.420 nan 0.000 0.271 36 P C 0.586 178.056 177.300 0.284 0.000 1.244 36 P CA 0.861 64.083 63.100 0.203 0.000 0.793 36 P CB 0.908 32.677 31.700 0.115 0.000 0.984 37 G N 1.196 110.091 108.800 0.158 0.000 2.526 37 G HA2 -0.123 3.837 3.960 0.001 0.000 0.250 37 G HA3 -0.123 3.837 3.960 0.001 0.000 0.250 37 G C -0.114 174.823 174.900 0.062 0.000 1.289 37 G CA 0.163 45.341 45.100 0.129 0.000 0.947 37 G HN 0.762 nan 8.290 nan 0.000 0.517 38 N N -1.462 117.256 118.700 0.031 0.000 2.118 38 N HA 0.302 5.043 4.740 0.001 0.000 0.226 38 N C 0.398 175.876 175.510 -0.053 0.000 1.305 38 N CA -0.134 52.904 53.050 -0.020 0.000 0.890 38 N CB 0.304 38.789 38.487 -0.003 0.000 1.118 38 N HN 0.649 nan 8.380 nan 0.000 0.511 39 L N 1.820 123.010 121.223 -0.055 0.000 2.371 39 L HA 0.489 4.829 4.340 0.001 0.000 0.272 39 L C -1.951 174.824 176.870 -0.157 0.000 1.124 39 L CA -1.886 52.913 54.840 -0.068 0.000 0.816 39 L CB 0.844 42.890 42.059 -0.021 0.000 1.129 39 L HN 0.034 nan 8.230 nan 0.000 0.448 40 P HA 0.065 nan 4.420 nan 0.000 0.276 40 P C -0.095 177.160 177.300 -0.075 0.000 1.252 40 P CA -0.603 62.443 63.100 -0.091 0.000 0.802 40 P CB 1.085 32.765 31.700 -0.033 0.000 1.035 41 K N 1.560 121.938 120.400 -0.035 0.000 2.152 41 K HA -0.206 4.115 4.320 0.001 0.000 0.206 41 K C 1.683 178.382 176.600 0.165 0.000 1.048 41 K CA 2.292 58.605 56.287 0.043 0.000 0.933 41 K CB -0.473 32.071 32.500 0.073 0.000 0.721 41 K HN 0.554 nan 8.250 nan 0.000 0.447 42 N N -1.277 117.513 118.700 0.149 0.000 2.459 42 N HA -0.094 4.647 4.740 0.001 0.000 0.181 42 N C 1.224 176.920 175.510 0.309 0.000 1.046 42 N CA 0.648 53.848 53.050 0.250 0.000 0.904 42 N CB 0.323 38.897 38.487 0.145 0.000 0.964 42 N HN -0.071 nan 8.380 nan 0.000 0.444 43 V N -0.617 119.370 119.914 0.123 0.000 2.922 43 V HA 0.219 4.340 4.120 0.001 0.000 0.242 43 V C 0.788 176.757 176.094 -0.208 0.000 1.094 43 V CA 0.739 63.071 62.300 0.053 0.000 1.106 43 V CB 0.177 32.013 31.823 0.023 0.000 0.799 43 V HN 0.379 nan 8.190 nan 0.000 0.474 44 M N 0.563 119.963 119.600 -0.334 0.000 4.045 44 M HA 0.495 4.975 4.480 0.001 0.000 0.498 44 M C 0.209 176.175 176.300 -0.557 0.000 1.896 44 M CA -0.274 54.758 55.300 -0.445 0.000 0.626 44 M CB 0.375 32.877 32.600 -0.163 0.000 1.458 44 M HN 0.137 nan 8.290 nan 0.000 0.556 45 G N 0.579 109.016 108.800 -0.605 0.000 2.491 45 G HA2 0.442 4.402 3.960 0.001 0.000 0.242 45 G HA3 0.442 4.402 3.960 0.001 0.000 0.242 45 G C -0.888 173.917 174.900 -0.158 0.000 1.266 45 G CA -0.043 44.955 45.100 -0.171 0.000 0.844 45 G HN 0.591 nan 8.290 nan 0.000 0.571 46 H N 0.591 119.837 119.070 0.292 0.000 2.717 46 H HA 0.364 4.921 4.556 0.001 0.000 0.366 46 H C -0.201 175.331 175.328 0.339 0.000 1.132 46 H CA -0.862 55.354 56.048 0.280 0.000 1.180 46 H CB 2.277 32.130 29.762 0.152 0.000 1.678 46 H HN 0.689 nan 8.280 nan 0.000 0.537 47 N N 0.423 119.428 118.700 0.507 0.000 2.577 47 N HA 0.256 4.997 4.740 0.001 0.000 0.285 47 N C -1.442 174.404 175.510 0.561 0.000 1.309 47 N CA -0.967 52.359 53.050 0.460 0.000 0.798 47 N CB 1.716 40.421 38.487 0.362 0.000 1.463 47 N HN 0.611 nan 8.380 nan 0.000 0.518 48 W N 0.731 122.188 121.300 0.262 0.000 2.475 48 W HA 0.672 5.332 4.660 0.001 0.000 0.320 48 W C -1.858 174.689 176.519 0.046 0.000 1.022 48 W CA -0.529 56.913 57.345 0.162 0.000 1.240 48 W CB 1.071 30.552 29.460 0.035 0.000 1.328 48 W HN 0.340 nan 8.180 nan 0.000 0.439 49 V N 7.595 127.176 119.914 -0.554 0.000 2.588 49 V HA 0.485 4.605 4.120 0.001 0.000 0.304 49 V C -1.037 174.299 176.094 -1.262 0.000 1.042 49 V CA -1.026 60.855 62.300 -0.699 0.000 0.877 49 V CB 1.456 32.896 31.823 -0.638 0.000 0.996 49 V HN 0.396 nan 8.190 nan 0.000 0.425 50 L N 4.851 125.586 121.223 -0.813 0.000 2.341 50 L HA 0.929 5.269 4.340 0.001 0.000 0.278 50 L C 0.018 176.747 176.870 -0.235 0.000 1.005 50 L CA 0.519 54.985 54.840 -0.623 0.000 0.818 50 L CB 1.829 43.550 42.059 -0.563 0.000 1.259 50 L HN 0.944 nan 8.230 nan 0.000 0.418 51 S N 1.176 116.881 115.700 0.008 0.000 2.671 51 S HA 0.700 5.171 4.470 0.001 0.000 0.277 51 S C -0.369 174.371 174.600 0.235 0.000 1.165 51 S CA -0.168 58.129 58.200 0.163 0.000 0.822 51 S CB 1.014 64.364 63.200 0.249 0.000 1.150 51 S HN 0.885 nan 8.310 nan 0.000 0.479 52 T N -0.860 113.781 114.554 0.145 0.000 2.900 52 T HA 0.529 4.879 4.350 0.001 0.000 0.307 52 T C 1.657 176.335 174.700 -0.038 0.000 1.065 52 T CA -0.149 61.914 62.100 -0.061 0.000 1.105 52 T CB 0.402 69.188 68.868 -0.137 0.000 0.979 52 T HN 1.359 nan 8.240 nan 0.000 0.544 53 A N 2.261 125.014 122.820 -0.112 0.000 1.908 53 A HA 0.103 4.423 4.320 0.001 0.000 0.218 53 A C 2.685 180.214 177.584 -0.092 0.000 1.181 53 A CA 1.910 53.896 52.037 -0.084 0.000 0.627 53 A CB -1.531 17.410 19.000 -0.099 0.000 0.818 53 A HN 1.312 nan 8.150 nan 0.000 0.445 54 A N -0.459 122.305 122.820 -0.094 0.000 1.972 54 A HA -0.171 4.149 4.320 0.001 0.000 0.219 54 A C 1.661 179.204 177.584 -0.067 0.000 1.169 54 A CA 1.862 53.852 52.037 -0.079 0.000 0.635 54 A CB -0.426 18.530 19.000 -0.073 0.000 0.810 54 A HN 0.444 nan 8.150 nan 0.000 0.446 55 D N -1.218 119.153 120.400 -0.048 0.000 2.348 55 D HA 0.004 4.644 4.640 0.001 0.000 0.211 55 D C 1.711 177.981 176.300 -0.051 0.000 0.998 55 D CA 0.542 54.526 54.000 -0.027 0.000 0.873 55 D CB -0.102 40.708 40.800 0.017 0.000 0.925 55 D HN 0.587 nan 8.370 nan 0.000 0.524 56 M N 0.321 119.852 119.600 -0.115 0.000 2.080 56 M HA -0.243 4.238 4.480 0.001 0.000 0.260 56 M C 2.121 178.210 176.300 -0.352 0.000 1.068 56 M CA 1.568 56.671 55.300 -0.329 0.000 1.109 56 M CB 0.033 32.334 32.600 -0.500 0.000 1.342 56 M HN -0.128 nan 8.290 nan 0.000 0.405 57 Q N -0.385 119.275 119.800 -0.233 0.000 2.096 57 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 57 Q C 1.863 177.785 176.000 -0.130 0.000 0.982 57 Q CA 1.922 57.614 55.803 -0.185 0.000 0.850 57 Q CB -0.387 28.273 28.738 -0.131 0.000 0.901 57 Q HN 0.714 nan 8.270 nan 0.000 0.422 58 G N -0.099 108.646 108.800 -0.092 0.000 2.402 58 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 58 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 58 G C 1.428 176.308 174.900 -0.034 0.000 1.162 58 G CA 0.804 45.872 45.100 -0.052 0.000 0.777 58 G HN 0.283 nan 8.290 nan 0.000 0.539 59 V N 0.645 120.547 119.914 -0.020 0.000 2.287 59 V HA -0.189 3.931 4.120 0.001 0.000 0.248 59 V C 3.034 179.153 176.094 0.042 0.000 1.053 59 V CA 1.617 63.946 62.300 0.049 0.000 1.027 59 V CB -0.464 31.467 31.823 0.179 0.000 0.646 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.261 119.622 119.914 -0.051 0.000 2.307 60 V HA -0.259 3.862 4.120 0.001 0.000 0.245 60 V C 2.558 178.627 176.094 -0.042 0.000 1.045 60 V CA 2.627 64.895 62.300 -0.053 0.000 1.024 60 V CB -1.003 30.707 31.823 -0.188 0.000 0.651 60 V HN 0.611 nan 8.190 nan 0.000 0.449 61 T N -0.349 114.171 114.554 -0.057 0.000 2.708 61 T HA -0.178 4.172 4.350 0.001 0.000 0.266 61 T C 1.655 176.343 174.700 -0.021 0.000 1.037 61 T CA 1.702 63.776 62.100 -0.044 0.000 1.146 61 T CB -0.365 68.474 68.868 -0.048 0.000 0.865 61 T HN 0.455 nan 8.240 nan 0.000 0.435 62 D N 0.781 121.176 120.400 -0.010 0.000 2.178 62 D HA 0.016 4.656 4.640 0.001 0.000 0.202 62 D C 2.355 178.668 176.300 0.022 0.000 0.974 62 D CA 1.006 55.008 54.000 0.003 0.000 0.841 62 D CB -0.780 40.022 40.800 0.003 0.000 0.953 62 D HN 0.459 nan 8.370 nan 0.000 0.478 63 G N 1.170 109.992 108.800 0.037 0.000 2.446 63 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 63 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 63 G C 1.562 176.537 174.900 0.126 0.000 1.168 63 G CA 0.931 46.078 45.100 0.079 0.000 0.771 63 G HN 0.235 nan 8.290 nan 0.000 0.551 64 M N 0.944 120.571 119.600 0.045 0.000 2.080 64 M HA -0.044 4.437 4.480 0.001 0.000 0.260 64 M C 2.687 179.044 176.300 0.095 0.000 1.068 64 M CA 2.057 57.361 55.300 0.006 0.000 1.109 64 M CB -0.156 32.392 32.600 -0.087 0.000 1.342 64 M HN 0.265 nan 8.290 nan 0.000 0.405 65 A N -0.842 122.004 122.820 0.044 0.000 2.121 65 A HA -0.069 4.251 4.320 0.001 0.000 0.218 65 A C 2.032 179.633 177.584 0.029 0.000 1.154 65 A CA 1.760 53.815 52.037 0.029 0.000 0.679 65 A CB -0.624 18.380 19.000 0.007 0.000 0.795 65 A HN 0.628 nan 8.150 nan 0.000 0.458 66 S N -1.136 114.587 115.700 0.039 0.000 2.461 66 S HA 0.376 4.846 4.470 0.001 0.000 0.228 66 S C 1.114 175.668 174.600 -0.077 0.000 1.005 66 S CA 0.784 58.978 58.200 -0.009 0.000 0.942 66 S CB -0.353 62.843 63.200 -0.007 0.000 0.776 66 S HN 1.683 nan 8.310 nan 0.000 0.514 67 G N 0.776 109.519 108.800 -0.095 0.000 2.699 67 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 67 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 67 G C 0.020 174.367 174.900 -0.923 0.000 1.301 67 G CA -0.280 44.613 45.100 -0.345 0.000 0.816 67 G HN 0.246 nan 8.290 nan 0.000 0.595 68 L N 0.691 121.270 121.223 -1.073 0.000 2.131 68 L HA 0.039 4.379 4.340 0.001 0.000 0.210 68 L C 2.726 179.324 176.870 -0.452 0.000 1.092 68 L CA 2.968 57.210 54.840 -0.996 0.000 0.759 68 L CB -0.606 41.165 42.059 -0.481 0.000 0.903 68 L HN 0.801 nan 8.230 nan 0.000 0.435 69 D N -1.232 118.988 120.400 -0.299 0.000 2.263 69 D HA -0.216 4.425 4.640 0.001 0.000 0.208 69 D C 0.976 177.193 176.300 -0.139 0.000 0.971 69 D CA 0.937 54.839 54.000 -0.163 0.000 0.867 69 D CB -0.262 40.470 40.800 -0.113 0.000 0.929 69 D HN 0.309 nan 8.370 nan 0.000 0.492 70 K N 0.496 120.784 120.400 -0.186 0.000 2.498 70 K HA 0.061 4.382 4.320 0.001 0.000 0.207 70 K C -0.358 176.182 176.600 -0.101 0.000 1.033 70 K CA -0.326 55.892 56.287 -0.115 0.000 1.138 70 K CB 0.399 32.844 32.500 -0.092 0.000 0.860 70 K HN -0.095 nan 8.250 nan 0.000 0.490 71 D N 0.341 120.659 120.400 -0.138 0.000 2.837 71 D HA -0.217 4.423 4.640 0.001 0.000 0.230 71 D C -0.717 175.612 176.300 0.048 0.000 1.152 71 D CA 0.637 54.617 54.000 -0.032 0.000 0.736 71 D CB -1.690 39.154 40.800 0.073 0.000 1.084 71 D HN 0.281 nan 8.370 nan 0.000 0.429 72 Y N -2.580 117.693 120.300 -0.045 0.000 3.491 72 Y HA -0.272 4.278 4.550 0.001 0.000 0.215 72 Y C 0.460 176.340 175.900 -0.034 0.000 1.219 72 Y CA 0.599 58.656 58.100 -0.072 0.000 1.485 72 Y CB -1.456 36.927 38.460 -0.128 0.000 1.450 72 Y HN 0.370 nan 8.280 nan 0.000 0.603 73 L N 0.158 121.416 121.223 0.058 0.000 2.408 73 L HA 0.348 4.688 4.340 0.001 0.000 0.268 73 L C 0.317 177.176 176.870 -0.018 0.000 0.986 73 L CA -1.200 53.642 54.840 0.004 0.000 0.820 73 L CB 2.086 44.090 42.059 -0.090 0.000 1.303 73 L HN 0.028 nan 8.230 nan 0.000 0.411 74 K N 4.260 124.654 120.400 -0.010 0.000 2.447 74 K HA 0.168 4.488 4.320 0.001 0.000 0.281 74 K C -2.278 174.308 176.600 -0.024 0.000 1.031 74 K CA -1.139 55.141 56.287 -0.012 0.000 1.019 74 K CB 0.673 33.172 32.500 -0.002 0.000 0.918 74 K HN 0.173 nan 8.250 nan 0.000 0.476 75 P HA -0.039 nan 4.420 nan 0.000 0.264 75 P C -1.089 176.212 177.300 0.003 0.000 1.193 75 P CA 0.416 63.512 63.100 -0.007 0.000 0.763 75 P CB 0.422 32.121 31.700 -0.002 0.000 0.810 76 D N -0.551 119.858 120.400 0.015 0.000 2.945 76 D HA -0.175 4.465 4.640 0.001 0.000 0.225 76 D C -0.062 176.250 176.300 0.021 0.000 1.158 76 D CA 0.949 54.965 54.000 0.028 0.000 0.805 76 D CB -1.290 39.526 40.800 0.026 0.000 1.098 76 D HN 0.452 nan 8.370 nan 0.000 0.426 77 D N 0.667 121.072 120.400 0.007 0.000 2.389 77 D HA 0.056 4.697 4.640 0.001 0.000 0.263 77 D C 1.370 177.685 176.300 0.026 0.000 1.255 77 D CA 0.668 54.674 54.000 0.010 0.000 0.914 77 D CB 0.730 41.527 40.800 -0.004 0.000 1.116 77 D HN 0.183 nan 8.370 nan 0.000 0.502 78 S N 3.892 119.609 115.700 0.028 0.000 2.474 78 S HA -0.119 4.351 4.470 0.001 0.000 0.235 78 S C 1.580 176.205 174.600 0.041 0.000 0.997 78 S CA 0.409 58.630 58.200 0.036 0.000 0.949 78 S CB 0.022 63.241 63.200 0.031 0.000 0.766 78 S HN 0.507 nan 8.310 nan 0.000 0.517 79 R N 0.600 121.123 120.500 0.039 0.000 2.236 79 R HA 0.185 4.525 4.340 0.001 0.000 0.208 79 R C -0.229 176.107 176.300 0.060 0.000 1.036 79 R CA 0.309 56.439 56.100 0.049 0.000 1.001 79 R CB -0.161 30.167 30.300 0.047 0.000 0.896 79 R HN 0.286 nan 8.270 nan 0.000 0.464 80 V N 2.012 121.956 119.914 0.049 0.000 2.389 80 V HA 0.060 4.181 4.120 0.001 0.000 0.264 80 V C 1.395 177.517 176.094 0.046 0.000 1.049 80 V CA 0.007 62.331 62.300 0.040 0.000 0.932 80 V CB 1.078 32.910 31.823 0.015 0.000 1.011 80 V HN 0.182 nan 8.190 nan 0.000 0.475 81 I N 3.662 124.230 120.570 -0.003 0.000 2.315 81 I HA 0.079 4.249 4.170 0.001 0.000 0.248 81 I C 1.120 177.206 176.117 -0.052 0.000 1.117 81 I CA 1.433 62.705 61.300 -0.047 0.000 1.404 81 I CB 0.063 37.980 38.000 -0.139 0.000 1.071 81 I HN 0.725 nan 8.210 nan 0.000 0.419 82 A N -0.404 122.390 122.820 -0.043 0.000 2.599 82 A HA 0.678 4.998 4.320 0.001 0.000 0.294 82 A C -1.340 176.361 177.584 0.194 0.000 1.055 82 A CA -0.524 51.548 52.037 0.059 0.000 0.683 82 A CB 0.845 19.831 19.000 -0.022 0.000 1.278 82 A HN 0.465 nan 8.150 nan 0.000 0.412 83 H N -1.589 117.566 119.070 0.143 0.000 3.042 83 H HA 0.773 5.329 4.556 0.001 0.000 0.346 83 H C -0.210 175.246 175.328 0.214 0.000 1.294 83 H CA -0.212 55.945 56.048 0.182 0.000 1.141 83 H CB 0.922 30.735 29.762 0.084 0.000 1.872 83 H HN 0.933 nan 8.280 nan 0.000 0.541 84 T N -1.136 113.603 114.554 0.310 0.000 2.862 84 T HA 0.343 4.694 4.350 0.001 0.000 0.276 84 T C 0.271 175.152 174.700 0.301 0.000 0.974 84 T CA -0.933 61.291 62.100 0.205 0.000 0.966 84 T CB 1.014 70.026 68.868 0.239 0.000 1.072 84 T HN 0.894 nan 8.240 nan 0.000 0.538 85 K N -0.053 120.475 120.400 0.214 0.000 2.132 85 K HA 0.427 4.747 4.320 0.001 0.000 0.240 85 K C -0.412 176.335 176.600 0.246 0.000 1.036 85 K CA -0.959 55.465 56.287 0.229 0.000 0.888 85 K CB 0.212 32.803 32.500 0.152 0.000 1.071 85 K HN 0.453 nan 8.250 nan 0.000 0.502 86 L N 2.312 123.671 121.223 0.227 0.000 2.319 86 L HA 0.329 4.670 4.340 0.001 0.000 0.280 86 L C -0.447 176.551 176.870 0.213 0.000 1.099 86 L CA -0.127 54.865 54.840 0.254 0.000 0.828 86 L CB 0.430 42.646 42.059 0.261 0.000 1.150 86 L HN 0.687 nan 8.230 nan 0.000 0.442 87 I N 1.762 122.477 120.570 0.242 0.000 2.646 87 I HA 0.906 5.076 4.170 0.001 0.000 0.299 87 I C 0.202 176.423 176.117 0.173 0.000 1.036 87 I CA -0.629 60.787 61.300 0.193 0.000 1.074 87 I CB 1.905 40.031 38.000 0.209 0.000 1.258 87 I HN 0.601 nan 8.210 nan 0.000 0.430 88 G N 2.203 111.018 108.800 0.026 0.000 2.613 88 G HA2 0.502 4.463 3.960 0.001 0.000 0.303 88 G HA3 0.502 4.463 3.960 0.001 0.000 0.303 88 G C -0.400 174.224 174.900 -0.460 0.000 1.312 88 G CA -0.548 44.426 45.100 -0.208 0.000 1.036 88 G HN 0.945 nan 8.290 nan 0.000 0.513 89 S N -1.400 113.830 115.700 -0.782 0.000 2.552 89 S HA 0.390 4.860 4.470 0.001 0.000 0.289 89 S C 1.443 175.938 174.600 -0.175 0.000 1.304 89 S CA 0.756 58.609 58.200 -0.579 0.000 1.063 89 S CB 0.755 63.731 63.200 -0.373 0.000 0.848 89 S HN 2.498 nan 8.310 nan 0.000 0.499 90 G N 1.816 110.589 108.800 -0.045 0.000 2.225 90 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 90 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 90 G C -0.102 174.808 174.900 0.018 0.000 0.988 90 G CA 0.390 45.489 45.100 -0.001 0.000 0.625 90 G HN 0.822 nan 8.290 nan 0.000 0.527 91 E N 0.284 120.501 120.200 0.027 0.000 2.254 91 E HA 0.655 5.005 4.350 0.001 0.000 0.261 91 E C 0.281 176.931 176.600 0.083 0.000 1.051 91 E CA -0.346 56.082 56.400 0.048 0.000 0.902 91 E CB 0.970 30.698 29.700 0.046 0.000 1.168 91 E HN 0.568 nan 8.360 nan 0.000 0.423 92 K N 0.305 120.747 120.400 0.071 0.000 2.555 92 K HA 0.601 4.922 4.320 0.001 0.000 0.279 92 K C -1.646 174.990 176.600 0.060 0.000 0.986 92 K CA -0.865 55.464 56.287 0.071 0.000 0.880 92 K CB 2.160 34.685 32.500 0.041 0.000 1.474 92 K HN 0.338 nan 8.250 nan 0.000 0.433 93 D N -0.485 119.947 120.400 0.053 0.000 2.599 93 D HA 0.506 5.146 4.640 0.001 0.000 0.252 93 D C -1.612 174.683 176.300 -0.007 0.000 1.232 93 D CA -0.255 53.766 54.000 0.035 0.000 0.819 93 D CB 2.705 43.548 40.800 0.073 0.000 1.401 93 D HN 0.576 nan 8.370 nan 0.000 0.429 94 S N -0.090 115.592 115.700 -0.029 0.000 2.549 94 S HA 0.726 5.197 4.470 0.001 0.000 0.280 94 S C -1.449 173.113 174.600 -0.063 0.000 1.109 94 S CA -0.715 57.437 58.200 -0.080 0.000 0.905 94 S CB 1.977 65.118 63.200 -0.099 0.000 1.081 94 S HN 0.383 nan 8.310 nan 0.000 0.477 95 V N 2.259 122.121 119.914 -0.087 0.000 2.709 95 V HA 0.749 4.870 4.120 0.001 0.000 0.308 95 V C -1.086 174.997 176.094 -0.017 0.000 1.062 95 V CA -0.048 62.243 62.300 -0.016 0.000 0.901 95 V CB 2.175 34.045 31.823 0.078 0.000 1.003 95 V HN 0.944 nan 8.190 nan 0.000 0.425 96 T N 7.637 122.198 114.554 0.011 0.000 2.829 96 T HA 0.762 5.113 4.350 0.001 0.000 0.280 96 T C -0.906 173.856 174.700 0.104 0.000 0.999 96 T CA -0.133 61.940 62.100 -0.045 0.000 0.983 96 T CB 1.062 69.867 68.868 -0.105 0.000 0.968 96 T HN 0.723 nan 8.240 nan 0.000 0.446 97 F N -0.528 119.439 119.950 0.028 0.000 2.613 97 F HA 0.714 5.242 4.527 0.001 0.000 0.314 97 F C -0.933 174.897 175.800 0.050 0.000 1.075 97 F CA -1.446 56.583 58.000 0.048 0.000 0.945 97 F CB 0.897 39.946 39.000 0.081 0.000 1.310 97 F HN 0.200 nan 8.300 nan 0.000 0.467 98 D N 1.821 122.359 120.400 0.230 0.000 2.348 98 D HA 0.191 4.831 4.640 0.001 0.000 0.253 98 D C 1.192 177.603 176.300 0.185 0.000 1.161 98 D CA -0.102 53.968 54.000 0.117 0.000 0.876 98 D CB 2.114 42.977 40.800 0.105 0.000 1.160 98 D HN 0.485 nan 8.370 nan 0.000 0.459 99 V N 2.449 122.394 119.914 0.051 0.000 2.626 99 V HA -0.226 3.895 4.120 0.001 0.000 0.252 99 V C 2.348 178.482 176.094 0.067 0.000 1.067 99 V CA 1.951 64.287 62.300 0.060 0.000 1.081 99 V CB -0.542 31.273 31.823 -0.013 0.000 0.686 99 V HN 0.629 nan 8.190 nan 0.000 0.468 100 S N 0.064 115.800 115.700 0.059 0.000 2.469 100 S HA -0.217 4.253 4.470 0.001 0.000 0.238 100 S C 1.778 176.413 174.600 0.059 0.000 0.998 100 S CA 1.167 59.398 58.200 0.051 0.000 0.957 100 S CB -0.483 62.743 63.200 0.043 0.000 0.764 100 S HN 0.640 nan 8.310 nan 0.000 0.514 101 K N 0.594 121.041 120.400 0.079 0.000 2.442 101 K HA 0.166 4.487 4.320 0.001 0.000 0.198 101 K C -0.025 176.572 176.600 -0.006 0.000 1.042 101 K CA 0.416 56.737 56.287 0.056 0.000 0.958 101 K CB -0.291 32.252 32.500 0.071 0.000 0.766 101 K HN 0.455 nan 8.250 nan 0.000 0.474 102 L N 2.726 123.918 121.223 -0.051 0.000 2.261 102 L HA 0.178 4.518 4.340 0.001 0.000 0.289 102 L C -0.282 176.628 176.870 0.067 0.000 1.059 102 L CA -0.641 54.099 54.840 -0.167 0.000 0.816 102 L CB 0.630 42.542 42.059 -0.245 0.000 1.191 102 L HN -0.114 nan 8.230 nan 0.000 0.431 103 K N 3.058 123.592 120.400 0.223 0.000 2.211 103 K HA 0.350 4.670 4.320 0.001 0.000 0.275 103 K C -0.247 176.462 176.600 0.181 0.000 1.024 103 K CA -0.789 55.600 56.287 0.170 0.000 0.887 103 K CB 1.552 34.145 32.500 0.155 0.000 1.084 103 K HN 0.375 nan 8.250 nan 0.000 0.463 104 E N 0.049 120.318 120.200 0.115 0.000 2.442 104 E HA 0.164 4.514 4.350 0.001 0.000 0.262 104 E C 1.176 177.823 176.600 0.079 0.000 1.004 104 E CA 1.601 58.062 56.400 0.100 0.000 0.928 104 E CB 0.215 29.953 29.700 0.062 0.000 0.937 104 E HN 0.796 nan 8.360 nan 0.000 0.446 105 G N 2.120 110.965 108.800 0.074 0.000 2.304 105 G HA2 -0.387 3.573 3.960 0.001 0.000 0.252 105 G HA3 -0.387 3.573 3.960 0.001 0.000 0.252 105 G C 0.421 175.322 174.900 0.000 0.000 1.014 105 G CA 0.519 45.640 45.100 0.036 0.000 0.619 105 G HN 0.549 nan 8.290 nan 0.000 0.525 106 E N 1.426 121.623 120.200 -0.005 0.000 2.437 106 E HA 0.394 4.744 4.350 0.001 0.000 0.263 106 E C 0.438 176.876 176.600 -0.270 0.000 1.030 106 E CA 0.214 56.511 56.400 -0.173 0.000 0.934 106 E CB 0.336 29.890 29.700 -0.243 0.000 0.943 106 E HN 0.321 nan 8.360 nan 0.000 0.444 107 Q N 2.776 122.362 119.800 -0.358 0.000 2.278 107 Q HA 0.269 4.610 4.340 0.001 0.000 0.257 107 Q C -1.045 174.653 176.000 -0.503 0.000 0.928 107 Q CA -0.259 55.384 55.803 -0.268 0.000 0.932 107 Q CB 0.999 29.652 28.738 -0.141 0.000 1.221 107 Q HN 0.495 nan 8.270 nan 0.000 0.434 108 Y N 1.214 121.527 120.300 0.022 0.000 2.429 108 Y HA 0.519 5.069 4.550 0.001 0.000 0.342 108 Y C 0.234 176.159 175.900 0.042 0.000 1.004 108 Y CA -0.797 57.320 58.100 0.027 0.000 1.075 108 Y CB 1.612 40.087 38.460 0.025 0.000 1.214 108 Y HN 0.362 nan 8.280 nan 0.000 0.455 109 M N 4.130 123.848 119.600 0.196 0.000 2.465 109 M HA 0.397 4.877 4.480 0.001 0.000 0.316 109 M C -1.056 175.334 176.300 0.151 0.000 1.121 109 M CA -0.859 54.527 55.300 0.143 0.000 0.934 109 M CB 1.723 34.394 32.600 0.118 0.000 1.692 109 M HN 0.657 nan 8.290 nan 0.000 0.444 110 F N 1.762 121.681 119.950 -0.052 0.000 2.507 110 F HA 0.971 5.498 4.527 0.001 0.000 0.327 110 F C -1.116 174.598 175.800 -0.143 0.000 1.068 110 F CA -1.115 56.569 58.000 -0.526 0.000 0.965 110 F CB 1.192 39.684 39.000 -0.847 0.000 1.192 110 F HN 0.531 nan 8.300 nan 0.000 0.476 111 F N 0.184 120.061 119.950 -0.122 0.000 2.770 111 F HA 0.526 5.053 4.527 0.001 0.000 0.313 111 F C -1.551 174.399 175.800 0.250 0.000 1.154 111 F CA -1.900 56.156 58.000 0.094 0.000 0.923 111 F CB 0.267 39.248 39.000 -0.032 0.000 1.301 111 F HN 0.859 nan 8.300 nan 0.000 0.449 112 C N 1.555 121.171 119.300 0.527 0.000 2.350 112 C HA 0.656 5.116 4.460 0.001 0.000 0.348 112 C C 1.411 176.645 174.990 0.407 0.000 1.260 112 C CA 0.656 59.929 59.018 0.426 0.000 1.966 112 C CB 0.698 28.633 27.740 0.325 0.000 2.380 112 C HN 1.056 nan 8.230 nan 0.000 0.535 113 T N 1.929 116.684 114.554 0.336 0.000 3.069 113 T HA 0.186 4.537 4.350 0.001 0.000 0.252 113 T C 0.265 174.988 174.700 0.039 0.000 1.053 113 T CA -0.220 62.018 62.100 0.230 0.000 0.964 113 T CB -0.380 68.628 68.868 0.232 0.000 1.005 113 T HN 0.627 nan 8.240 nan 0.000 0.532 114 F N 3.788 123.657 119.950 -0.135 0.000 2.608 114 F HA 0.278 4.806 4.527 0.001 0.000 0.380 114 F C -2.198 173.212 175.800 -0.649 0.000 1.083 114 F CA -2.195 55.471 58.000 -0.557 0.000 1.266 114 F CB 0.489 39.054 39.000 -0.725 0.000 1.076 114 F HN 0.005 nan 8.300 nan 0.000 0.574 115 P HA 0.113 nan 4.420 nan 0.000 0.264 115 P C 0.439 177.696 177.300 -0.071 0.000 1.193 115 P CA 1.491 64.339 63.100 -0.419 0.000 0.763 115 P CB 0.573 31.954 31.700 -0.531 0.000 0.810 116 G N 2.273 111.071 108.800 -0.002 0.000 2.267 116 G HA2 -0.355 3.605 3.960 0.001 0.000 0.257 116 G HA3 -0.355 3.605 3.960 0.001 0.000 0.257 116 G C 1.164 176.184 174.900 0.199 0.000 0.998 116 G CA 0.304 45.464 45.100 0.099 0.000 0.620 116 G HN 0.673 nan 8.290 nan 0.000 0.529 117 H N 0.934 120.043 119.070 0.064 0.000 2.423 117 H HA -0.020 4.537 4.556 0.001 0.000 0.297 117 H C 2.924 178.252 175.328 -0.001 0.000 1.075 117 H CA 1.454 57.526 56.048 0.039 0.000 1.342 117 H CB 0.139 29.959 29.762 0.096 0.000 1.395 117 H HN 0.661 nan 8.280 nan 0.000 0.530 118 S N 0.795 116.580 115.700 0.142 0.000 2.474 118 S HA -0.053 4.418 4.470 0.001 0.000 0.235 118 S C 2.325 176.928 174.600 0.005 0.000 0.997 118 S CA 0.505 58.750 58.200 0.074 0.000 0.949 118 S CB -0.101 63.107 63.200 0.013 0.000 0.766 118 S HN 0.421 nan 8.310 nan 0.000 0.517 119 A N 1.922 124.741 122.820 -0.001 0.000 1.948 119 A HA 0.037 4.357 4.320 0.001 0.000 0.220 119 A C 2.253 179.822 177.584 -0.026 0.000 1.177 119 A CA 1.750 53.774 52.037 -0.022 0.000 0.636 119 A CB -0.625 18.366 19.000 -0.015 0.000 0.815 119 A HN 0.613 nan 8.150 nan 0.000 0.449 120 L N -2.292 118.912 121.223 -0.031 0.000 2.362 120 L HA 0.218 4.559 4.340 0.001 0.000 0.204 120 L C 0.984 177.833 176.870 -0.034 0.000 1.060 120 L CA 0.090 54.903 54.840 -0.045 0.000 0.827 120 L CB -0.178 41.830 42.059 -0.085 0.000 1.027 120 L HN 0.242 nan 8.230 nan 0.000 0.474 121 M N 2.583 122.146 119.600 -0.063 0.000 3.176 121 M HA 0.222 4.702 4.480 0.001 0.000 0.284 121 M C -0.643 175.788 176.300 0.218 0.000 1.392 121 M CA 0.295 55.543 55.300 -0.086 0.000 1.520 121 M CB -0.205 32.078 32.600 -0.529 0.000 1.100 121 M HN 0.137 nan 8.290 nan 0.000 0.555 122 K N 0.130 120.623 120.400 0.156 0.000 2.579 122 K HA 0.932 5.252 4.320 0.001 0.000 0.284 122 K C -0.946 175.374 176.600 -0.466 0.000 0.990 122 K CA -1.130 55.087 56.287 -0.117 0.000 0.880 122 K CB 1.959 34.417 32.500 -0.070 0.000 1.488 122 K HN 0.371 nan 8.250 nan 0.000 0.425 123 G N 0.110 108.264 108.800 -1.078 0.000 2.550 123 G HA2 0.472 4.433 3.960 0.001 0.000 0.293 123 G HA3 0.472 4.433 3.960 0.001 0.000 0.293 123 G C -1.204 173.378 174.900 -0.530 0.000 1.402 123 G CA -0.463 44.164 45.100 -0.787 0.000 0.784 123 G HN 0.822 nan 8.290 nan 0.000 0.482 124 T N -1.787 112.730 114.554 -0.062 0.000 2.913 124 T HA 0.677 5.027 4.350 0.001 0.000 0.287 124 T C -0.250 174.648 174.700 0.330 0.000 1.008 124 T CA -0.492 61.670 62.100 0.105 0.000 1.067 124 T CB 1.731 70.654 68.868 0.092 0.000 0.996 124 T HN 0.963 nan 8.240 nan 0.000 0.513 125 L N 1.615 123.019 121.223 0.303 0.000 2.406 125 L HA 0.666 5.007 4.340 0.001 0.000 0.272 125 L C -1.049 175.939 176.870 0.198 0.000 0.980 125 L CA -0.228 54.780 54.840 0.280 0.000 0.831 125 L CB 2.024 44.272 42.059 0.315 0.000 1.253 125 L HN 0.962 nan 8.230 nan 0.000 0.406 126 T N 4.853 119.473 114.554 0.110 0.000 2.916 126 T HA 0.456 4.807 4.350 0.001 0.000 0.298 126 T C -0.355 174.358 174.700 0.022 0.000 1.031 126 T CA -0.590 61.567 62.100 0.096 0.000 0.993 126 T CB 1.715 70.636 68.868 0.089 0.000 1.045 126 T HN 0.411 nan 8.240 nan 0.000 0.454 127 L N 2.605 123.847 121.223 0.032 0.000 2.483 127 L HA 0.390 4.730 4.340 0.001 0.000 0.276 127 L C 0.532 177.405 176.870 0.005 0.000 1.213 127 L CA 0.170 55.009 54.840 -0.002 0.000 0.843 127 L CB 0.434 42.506 42.059 0.022 0.000 1.107 127 L HN 0.557 nan 8.230 nan 0.000 0.487 128 K N 0.000 120.396 120.400 -0.007 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.290 56.287 0.005 0.000 0.838 128 K CB 0.000 32.503 32.500 0.005 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543