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 1h47_1_F DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.653 176.600 0.089 0.000 1.382 0 E CA 0.000 56.440 56.400 0.067 0.000 0.976 0 E CB 0.000 29.748 29.700 0.080 0.000 0.812 1 M N 2.455 122.099 119.600 0.074 0.000 2.598 1 M HA 0.688 5.168 4.480 0.001 0.000 0.317 1 M C -0.150 176.185 176.300 0.059 0.000 1.179 1 M CA -0.911 54.432 55.300 0.072 0.000 0.936 1 M CB 2.144 34.774 32.600 0.051 0.000 1.713 1 M HN 0.342 nan 8.290 nan 0.000 0.460 2 R N 1.548 122.070 120.500 0.036 0.000 2.621 2 R HA 0.601 4.942 4.340 0.001 0.000 0.284 2 R C -1.533 174.756 176.300 -0.020 0.000 0.998 2 R CA -0.917 55.181 56.100 -0.004 0.000 0.895 2 R CB 2.609 32.868 30.300 -0.068 0.000 1.195 2 R HN 0.592 nan 8.270 nan 0.000 0.450 3 I N 0.508 121.072 120.570 -0.010 0.000 2.498 3 I HA 0.623 4.794 4.170 0.001 0.000 0.301 3 I C -0.097 176.020 176.117 0.001 0.000 0.984 3 I CA -0.112 61.189 61.300 0.002 0.000 1.204 3 I CB 1.857 39.866 38.000 0.016 0.000 1.362 3 I HN 0.727 nan 8.210 nan 0.000 0.471 4 G N 5.084 113.894 108.800 0.017 0.000 2.619 4 G HA2 0.432 4.393 3.960 0.001 0.000 0.296 4 G HA3 0.432 4.393 3.960 0.001 0.000 0.296 4 G C -1.922 173.034 174.900 0.093 0.000 1.334 4 G CA -0.391 44.732 45.100 0.039 0.000 0.934 4 G HN 0.766 nan 8.290 nan 0.000 0.476 5 H N -0.417 118.659 119.070 0.011 0.000 2.771 5 H HA 0.704 5.261 4.556 0.001 0.000 0.361 5 H C -0.748 174.609 175.328 0.049 0.000 1.108 5 H CA -0.256 55.809 56.048 0.028 0.000 1.201 5 H CB 2.002 31.777 29.762 0.022 0.000 1.681 5 H HN 0.889 nan 8.280 nan 0.000 0.534 6 G N 2.646 111.077 108.800 -0.615 0.000 2.574 6 G HA2 0.503 4.464 3.960 0.001 0.000 0.299 6 G HA3 0.503 4.464 3.960 0.001 0.000 0.299 6 G C -2.247 172.420 174.900 -0.389 0.000 1.298 6 G CA -0.644 44.224 45.100 -0.386 0.000 0.952 6 G HN 0.401 nan 8.290 nan 0.000 0.477 7 F N 0.682 120.494 119.950 -0.230 0.000 2.596 7 F HA 0.655 5.182 4.527 0.001 0.000 0.311 7 F C -1.726 174.046 175.800 -0.046 0.000 1.116 7 F CA -0.823 57.123 58.000 -0.091 0.000 0.957 7 F CB 2.690 41.716 39.000 0.043 0.000 1.250 7 F HN 0.540 nan 8.300 nan 0.000 0.444 8 D N 3.214 123.146 120.400 -0.781 0.000 2.602 8 D HA 0.736 5.377 4.640 0.001 0.000 0.236 8 D C -1.889 173.922 176.300 -0.814 0.000 1.209 8 D CA -0.212 53.422 54.000 -0.610 0.000 0.831 8 D CB 2.811 43.438 40.800 -0.287 0.000 1.478 8 D HN 0.377 nan 8.370 nan 0.000 0.438 9 V N 2.557 122.087 119.914 -0.639 0.000 2.841 9 V HA 0.497 4.618 4.120 0.001 0.000 0.310 9 V C -1.019 174.716 176.094 -0.599 0.000 1.090 9 V CA -0.721 61.295 62.300 -0.474 0.000 0.930 9 V CB 2.230 33.865 31.823 -0.314 0.000 1.014 9 V HN 0.612 nan 8.190 nan 0.000 0.425 10 H N 1.837 120.804 119.070 -0.173 0.000 2.717 10 H HA 0.739 5.295 4.556 0.001 0.000 0.366 10 H C -0.097 175.089 175.328 -0.237 0.000 1.132 10 H CA -0.317 55.632 56.048 -0.165 0.000 1.180 10 H CB 2.286 31.968 29.762 -0.134 0.000 1.678 10 H HN 0.834 nan 8.280 nan 0.000 0.537 11 A N 3.149 125.941 122.820 -0.048 0.000 2.331 11 A HA 0.447 4.768 4.320 0.001 0.000 0.283 11 A C -0.500 177.055 177.584 -0.049 0.000 1.142 11 A CA -0.422 51.558 52.037 -0.096 0.000 0.812 11 A CB -0.085 18.896 19.000 -0.032 0.000 1.074 11 A HN 0.407 nan 8.150 nan 0.000 0.497 12 F N 1.165 121.178 119.950 0.104 0.000 2.496 12 F HA 0.472 4.999 4.527 0.000 0.000 0.344 12 F C 1.277 177.121 175.800 0.073 0.000 1.155 12 F CA 1.047 59.111 58.000 0.107 0.000 1.302 12 F CB 0.786 39.877 39.000 0.153 0.000 1.159 12 F HN 0.812 nan 8.300 nan 0.000 0.595 13 G N -0.044 108.929 108.800 0.288 0.000 2.429 13 G HA2 0.564 4.524 3.960 0.001 0.000 0.300 13 G HA3 0.564 4.524 3.960 0.001 0.000 0.300 13 G C -0.612 174.353 174.900 0.108 0.000 1.598 13 G CA 0.142 45.333 45.100 0.151 0.000 0.863 13 G HN 1.246 nan 8.290 nan 0.000 0.614 14 G N 0.037 108.874 108.800 0.062 0.000 2.698 14 G HA2 -0.016 3.945 3.960 0.001 0.000 0.233 14 G HA3 -0.016 3.945 3.960 0.001 0.000 0.233 14 G C -0.071 174.844 174.900 0.025 0.000 1.352 14 G CA 0.294 45.416 45.100 0.037 0.000 0.879 14 G HN 0.965 nan 8.290 nan 0.000 0.567 15 E N 0.187 120.395 120.200 0.013 0.000 2.283 15 E HA 0.502 4.853 4.350 0.001 0.000 0.271 15 E C 1.337 177.947 176.600 0.017 0.000 1.031 15 E CA -0.170 56.227 56.400 -0.005 0.000 0.868 15 E CB 1.009 30.702 29.700 -0.011 0.000 1.094 15 E HN 0.866 nan 8.360 nan 0.000 0.401 16 G N 2.249 111.051 108.800 0.003 0.000 2.394 16 G HA2 0.023 3.984 3.960 0.001 0.000 0.256 16 G HA3 0.023 3.984 3.960 0.001 0.000 0.256 16 G C -1.943 172.980 174.900 0.039 0.000 1.504 16 G CA -0.573 44.553 45.100 0.043 0.000 1.051 16 G HN 0.452 nan 8.290 nan 0.000 0.550 17 P HA -0.155 nan 4.420 nan 0.000 0.253 17 P C 0.178 177.511 177.300 0.056 0.000 1.073 17 P CA 1.043 64.169 63.100 0.044 0.000 0.754 17 P CB -0.443 31.266 31.700 0.016 0.000 0.642 18 I N 0.619 121.232 120.570 0.072 0.000 2.834 18 I HA 0.571 4.741 4.170 0.001 0.000 0.305 18 I C 0.072 176.182 176.117 -0.011 0.000 1.008 18 I CA -0.911 60.420 61.300 0.052 0.000 1.273 18 I CB 0.908 38.964 38.000 0.093 0.000 1.432 18 I HN -0.012 nan 8.210 nan 0.000 0.557 19 I N 5.122 125.672 120.570 -0.034 0.000 2.439 19 I HA 0.442 4.613 4.170 0.001 0.000 0.285 19 I C -0.700 175.377 176.117 -0.066 0.000 1.021 19 I CA -0.213 61.056 61.300 -0.051 0.000 1.091 19 I CB 1.618 39.583 38.000 -0.058 0.000 1.242 19 I HN 0.369 nan 8.210 nan 0.000 0.439 20 I N 4.933 125.473 120.570 -0.049 0.000 2.499 20 I HA 0.411 4.582 4.170 0.001 0.000 0.288 20 I C 0.983 177.098 176.117 -0.003 0.000 1.048 20 I CA -0.770 60.503 61.300 -0.045 0.000 1.062 20 I CB 1.161 39.135 38.000 -0.042 0.000 1.238 20 I HN 0.797 nan 8.210 nan 0.000 0.426 21 G N 4.559 113.355 108.800 -0.006 0.000 2.305 21 G HA2 -0.105 3.856 3.960 0.001 0.000 0.287 21 G HA3 -0.105 3.856 3.960 0.001 0.000 0.287 21 G C 1.093 176.072 174.900 0.131 0.000 1.036 21 G CA 0.895 46.022 45.100 0.046 0.000 0.887 21 G HN 1.745 nan 8.290 nan 0.000 0.505 22 G N -3.232 105.604 108.800 0.061 0.000 2.184 22 G HA2 -0.082 3.879 3.960 0.001 0.000 0.264 22 G HA3 -0.082 3.879 3.960 0.001 0.000 0.264 22 G C 0.440 175.420 174.900 0.134 0.000 0.975 22 G CA 0.715 45.838 45.100 0.038 0.000 0.642 22 G HN 1.696 nan 8.290 nan 0.000 0.536 23 V N 2.015 122.029 119.914 0.167 0.000 2.394 23 V HA 0.457 4.577 4.120 0.001 0.000 0.282 23 V C 0.871 176.980 176.094 0.024 0.000 1.031 23 V CA -0.898 61.495 62.300 0.156 0.000 0.881 23 V CB 1.423 33.325 31.823 0.130 0.000 0.982 23 V HN 0.360 nan 8.190 nan 0.000 0.451 24 R N 5.365 125.876 120.500 0.018 0.000 2.347 24 R HA 0.530 4.870 4.340 0.001 0.000 0.304 24 R C -0.913 175.333 176.300 -0.091 0.000 1.072 24 R CA -0.140 55.944 56.100 -0.026 0.000 0.980 24 R CB 0.679 30.978 30.300 -0.003 0.000 0.986 24 R HN 0.581 nan 8.270 nan 0.000 0.448 25 I N 5.119 125.612 120.570 -0.128 0.000 2.410 25 I HA 0.252 4.423 4.170 0.001 0.000 0.286 25 I C -2.144 173.935 176.117 -0.064 0.000 1.009 25 I CA -2.804 58.358 61.300 -0.229 0.000 1.111 25 I CB 2.014 39.790 38.000 -0.373 0.000 1.262 25 I HN 0.240 nan 8.210 nan 0.000 0.443 26 P HA -0.026 nan 4.420 nan 0.000 0.263 26 P C -1.323 176.063 177.300 0.144 0.000 1.175 26 P CA 0.549 63.678 63.100 0.048 0.000 0.761 26 P CB 0.242 31.968 31.700 0.043 0.000 0.794 27 Y N 0.746 121.017 120.300 -0.049 0.000 2.641 27 Y HA 0.146 4.697 4.550 0.002 0.000 0.333 27 Y C 1.021 176.868 175.900 -0.089 0.000 1.174 27 Y CA -0.839 57.216 58.100 -0.075 0.000 1.057 27 Y CB 1.158 39.566 38.460 -0.087 0.000 1.322 27 Y HN 0.297 nan 8.280 nan 0.000 0.457 28 E N 1.483 121.185 120.200 -0.830 0.000 2.209 28 E HA -0.088 4.263 4.350 0.001 0.000 0.196 28 E C -0.533 175.822 176.600 -0.408 0.000 0.993 28 E CA 1.421 57.475 56.400 -0.577 0.000 0.819 28 E CB 0.094 29.418 29.700 -0.628 0.000 0.745 28 E HN 0.360 nan 8.360 nan 0.000 0.477 29 K N -0.458 119.672 120.400 -0.450 0.000 2.395 29 K HA 0.583 4.903 4.320 0.001 0.000 0.247 29 K C 0.091 176.786 176.600 0.157 0.000 0.973 29 K CA -0.717 55.506 56.287 -0.107 0.000 0.828 29 K CB 2.118 34.533 32.500 -0.141 0.000 1.272 29 K HN 0.015 nan 8.250 nan 0.000 0.439 30 G N 0.674 109.581 108.800 0.178 0.000 2.568 30 G HA2 0.570 4.530 3.960 0.001 0.000 0.293 30 G HA3 0.570 4.530 3.960 0.001 0.000 0.293 30 G C -0.897 174.192 174.900 0.314 0.000 1.347 30 G CA -0.927 44.299 45.100 0.210 0.000 1.039 30 G HN 0.341 nan 8.290 nan 0.000 0.523 31 L N 0.328 121.656 121.223 0.174 0.000 2.298 31 L HA 0.349 4.690 4.340 0.001 0.000 0.284 31 L C -0.086 176.788 176.870 0.008 0.000 1.013 31 L CA -0.512 54.385 54.840 0.094 0.000 0.824 31 L CB 1.715 43.771 42.059 -0.006 0.000 1.221 31 L HN 0.261 nan 8.230 nan 0.000 0.418 32 L N 4.201 125.446 121.223 0.038 0.000 2.584 32 L HA 0.308 4.649 4.340 0.001 0.000 0.272 32 L C 0.422 177.268 176.870 -0.040 0.000 1.195 32 L CA 0.565 55.412 54.840 0.011 0.000 0.920 32 L CB 0.246 42.329 42.059 0.041 0.000 1.173 32 L HN 0.835 nan 8.230 nan 0.000 0.489 33 A N 1.090 123.865 122.820 -0.075 0.000 2.586 33 A HA 0.530 4.851 4.320 0.001 0.000 0.291 33 A C 0.337 177.894 177.584 -0.044 0.000 1.062 33 A CA 0.041 52.030 52.037 -0.080 0.000 0.666 33 A CB 0.228 19.043 19.000 -0.309 0.000 1.281 33 A HN 0.784 nan 8.150 nan 0.000 0.421 34 H N -0.129 118.936 119.070 -0.009 0.000 2.521 34 H HA 0.331 4.888 4.556 0.001 0.000 0.286 34 H C 1.277 176.598 175.328 -0.012 0.000 1.034 34 H CA 2.301 58.348 56.048 -0.003 0.000 1.278 34 H CB -0.282 29.488 29.762 0.013 0.000 1.386 34 H HN 1.505 nan 8.280 nan 0.000 0.567 35 S N 0.087 115.774 115.700 -0.021 0.000 2.758 35 S HA 0.266 4.737 4.470 0.001 0.000 0.292 35 S C 0.841 175.400 174.600 -0.068 0.000 1.131 35 S CA -0.018 58.178 58.200 -0.006 0.000 0.997 35 S CB 1.528 64.793 63.200 0.109 0.000 1.111 35 S HN 0.535 nan 8.310 nan 0.000 0.552 36 D N -0.878 119.489 120.400 -0.055 0.000 2.378 36 D HA 0.133 4.774 4.640 0.001 0.000 0.222 36 D C 1.332 177.510 176.300 -0.202 0.000 0.980 36 D CA 0.830 54.768 54.000 -0.103 0.000 0.907 36 D CB -1.032 39.721 40.800 -0.078 0.000 0.899 36 D HN 1.315 nan 8.370 nan 0.000 0.527 37 G N 0.356 108.948 108.800 -0.346 0.000 2.147 37 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 37 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 37 G C -0.246 174.432 174.900 -0.369 0.000 1.005 37 G CA 0.073 44.751 45.100 -0.703 0.000 0.713 37 G HN 0.504 nan 8.290 nan 0.000 0.515 38 D N 1.109 121.242 120.400 -0.444 0.000 2.455 38 D HA 0.315 4.956 4.640 0.001 0.000 0.234 38 D C 2.135 178.168 176.300 -0.445 0.000 1.224 38 D CA 0.382 54.153 54.000 -0.382 0.000 0.999 38 D CB 0.559 41.148 40.800 -0.351 0.000 1.072 38 D HN 0.537 nan 8.370 nan 0.000 0.514 39 V N 2.713 122.542 119.914 -0.140 0.000 2.392 39 V HA -0.242 3.878 4.120 0.001 0.000 0.249 39 V C 2.156 178.177 176.094 -0.122 0.000 1.059 39 V CA 1.801 64.040 62.300 -0.101 0.000 1.051 39 V CB -1.036 30.720 31.823 -0.113 0.000 0.658 39 V HN 0.419 nan 8.190 nan 0.000 0.455 40 A N 0.724 123.477 122.820 -0.111 0.000 1.873 40 A HA 0.044 4.365 4.320 0.001 0.000 0.215 40 A C 2.270 179.820 177.584 -0.056 0.000 1.186 40 A CA 1.981 53.974 52.037 -0.074 0.000 0.616 40 A CB -0.616 18.352 19.000 -0.052 0.000 0.823 40 A HN 0.560 nan 8.150 nan 0.000 0.442 41 L N -1.452 119.725 121.223 -0.076 0.000 2.156 41 L HA -0.149 4.192 4.340 0.001 0.000 0.208 41 L C 2.470 179.392 176.870 0.087 0.000 1.095 41 L CA 1.265 56.096 54.840 -0.015 0.000 0.770 41 L CB -0.823 41.222 42.059 -0.024 0.000 0.914 41 L HN 0.565 nan 8.230 nan 0.000 0.439 42 H N -0.376 118.688 119.070 -0.009 0.000 2.326 42 H HA -0.090 4.466 4.556 0.001 0.000 0.301 42 H C 2.399 177.707 175.328 -0.033 0.000 1.081 42 H CA 0.772 56.818 56.048 -0.004 0.000 1.334 42 H CB 0.159 29.934 29.762 0.021 0.000 1.385 42 H HN 0.361 nan 8.280 nan 0.000 0.504 43 A N 1.281 124.133 122.820 0.054 0.000 1.883 43 A HA -0.182 4.138 4.320 0.001 0.000 0.217 43 A C 2.308 179.874 177.584 -0.030 0.000 1.186 43 A CA 1.503 53.522 52.037 -0.031 0.000 0.624 43 A CB -0.709 18.241 19.000 -0.084 0.000 0.822 43 A HN 0.321 nan 8.150 nan 0.000 0.444 44 L N -0.165 121.049 121.223 -0.015 0.000 2.046 44 L HA -0.123 4.217 4.340 0.001 0.000 0.208 44 L C 2.426 179.298 176.870 0.003 0.000 1.077 44 L CA 2.890 57.718 54.840 -0.020 0.000 0.747 44 L CB -1.152 40.892 42.059 -0.025 0.000 0.896 44 L HN 0.377 nan 8.230 nan 0.000 0.432 45 T N -0.589 113.990 114.554 0.042 0.000 2.746 45 T HA -0.158 4.192 4.350 0.001 0.000 0.267 45 T C 1.518 176.250 174.700 0.054 0.000 1.039 45 T CA 1.524 63.666 62.100 0.070 0.000 1.142 45 T CB -0.369 68.566 68.868 0.111 0.000 0.866 45 T HN 0.370 nan 8.240 nan 0.000 0.444 46 D N 1.135 121.556 120.400 0.035 0.000 2.144 46 D HA 0.027 4.668 4.640 0.001 0.000 0.199 46 D C 2.304 178.607 176.300 0.005 0.000 0.984 46 D CA 1.090 55.102 54.000 0.019 0.000 0.834 46 D CB -0.396 40.411 40.800 0.012 0.000 0.955 46 D HN 0.397 nan 8.370 nan 0.000 0.465 47 A N 0.306 123.115 122.820 -0.018 0.000 1.930 47 A HA -0.087 4.234 4.320 0.001 0.000 0.217 47 A C 2.351 179.935 177.584 -0.000 0.000 1.175 47 A CA 0.773 52.798 52.037 -0.021 0.000 0.627 47 A CB -0.625 18.347 19.000 -0.047 0.000 0.815 47 A HN 0.205 nan 8.150 nan 0.000 0.443 48 L N -0.770 120.462 121.223 0.015 0.000 2.056 48 L HA -0.141 4.200 4.340 0.001 0.000 0.207 48 L C 2.543 179.435 176.870 0.038 0.000 1.078 48 L CA 0.987 55.858 54.840 0.051 0.000 0.749 48 L CB -0.494 41.632 42.059 0.111 0.000 0.901 48 L HN 0.354 nan 8.230 nan 0.000 0.433 49 L N -0.586 120.659 121.223 0.036 0.000 2.056 49 L HA -0.119 4.222 4.340 0.001 0.000 0.207 49 L C 2.648 179.509 176.870 -0.015 0.000 1.078 49 L CA 1.312 56.158 54.840 0.011 0.000 0.749 49 L CB -1.047 41.016 42.059 0.006 0.000 0.901 49 L HN 0.321 nan 8.230 nan 0.000 0.433 50 G N -0.506 108.290 108.800 -0.006 0.000 2.422 50 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 50 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 50 G C 1.746 176.626 174.900 -0.033 0.000 1.146 50 G CA 0.734 45.832 45.100 -0.004 0.000 0.769 50 G HN 0.461 nan 8.290 nan 0.000 0.547 51 A N 0.818 123.601 122.820 -0.061 0.000 2.015 51 A HA 0.379 4.700 4.320 0.001 0.000 0.219 51 A C 2.533 179.968 177.584 -0.247 0.000 1.163 51 A CA 1.927 53.889 52.037 -0.124 0.000 0.646 51 A CB -0.374 18.546 19.000 -0.133 0.000 0.806 51 A HN 0.763 nan 8.150 nan 0.000 0.448 52 A N -1.630 121.038 122.820 -0.253 0.000 2.251 52 A HA 0.521 4.842 4.320 0.001 0.000 0.209 52 A C 1.369 178.932 177.584 -0.034 0.000 1.187 52 A CA 1.013 52.877 52.037 -0.288 0.000 0.823 52 A CB -0.890 18.008 19.000 -0.171 0.000 0.846 52 A HN 1.943 nan 8.150 nan 0.000 0.486 53 A N -1.071 121.729 122.820 -0.033 0.000 2.640 53 A HA -0.164 4.157 4.320 0.001 0.000 0.300 53 A C 0.676 178.263 177.584 0.005 0.000 1.499 53 A CA 1.242 53.279 52.037 0.001 0.000 0.759 53 A CB -2.232 16.781 19.000 0.022 0.000 1.048 53 A HN 0.654 nan 8.150 nan 0.000 0.450 54 L N -1.433 119.784 121.223 -0.009 0.000 2.769 54 L HA 0.466 4.806 4.340 0.001 0.000 0.240 54 L C 1.719 178.565 176.870 -0.040 0.000 1.163 54 L CA 0.524 55.351 54.840 -0.022 0.000 0.962 54 L CB -0.130 41.913 42.059 -0.026 0.000 1.258 54 L HN 1.384 nan 8.230 nan 0.000 0.513 55 G N 1.514 110.299 108.800 -0.025 0.000 2.947 55 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 55 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 55 G C -0.757 174.132 174.900 -0.018 0.000 1.481 55 G CA 0.104 45.190 45.100 -0.024 0.000 1.006 55 G HN 0.454 nan 8.290 nan 0.000 0.561 56 D N -1.414 118.967 120.400 -0.032 0.000 2.643 56 D HA 0.595 5.236 4.640 0.001 0.000 0.283 56 D C 1.128 177.407 176.300 -0.034 0.000 1.242 56 D CA -0.143 53.847 54.000 -0.017 0.000 0.863 56 D CB 0.447 41.249 40.800 0.004 0.000 1.382 56 D HN 0.740 nan 8.370 nan 0.000 0.444 57 I N 0.218 120.794 120.570 0.010 0.000 2.208 57 I HA -0.128 4.043 4.170 0.001 0.000 0.245 57 I C 2.063 178.229 176.117 0.083 0.000 1.097 57 I CA 2.040 63.392 61.300 0.086 0.000 1.363 57 I CB -0.338 37.703 38.000 0.070 0.000 1.051 57 I HN 0.654 nan 8.210 nan 0.000 0.413 58 G N 0.394 109.210 108.800 0.028 0.000 2.440 58 G HA2 -0.348 3.612 3.960 0.001 0.000 0.218 58 G HA3 -0.348 3.612 3.960 0.001 0.000 0.218 58 G C 1.685 176.575 174.900 -0.015 0.000 1.154 58 G CA 1.120 46.234 45.100 0.023 0.000 0.767 58 G HN 0.348 nan 8.290 nan 0.000 0.552 59 K N -0.505 119.862 120.400 -0.056 0.000 2.026 59 K HA 0.034 4.355 4.320 0.001 0.000 0.208 59 K C 2.415 178.906 176.600 -0.182 0.000 1.048 59 K CA 0.808 57.041 56.287 -0.089 0.000 0.929 59 K CB -0.276 32.175 32.500 -0.081 0.000 0.713 59 K HN 0.212 nan 8.250 nan 0.000 0.439 60 L N -0.128 120.891 121.223 -0.340 0.000 2.131 60 L HA -0.054 4.287 4.340 0.001 0.000 0.210 60 L C 0.268 176.624 176.870 -0.856 0.000 1.092 60 L CA 1.449 55.847 54.840 -0.738 0.000 0.759 60 L CB 0.043 41.346 42.059 -1.261 0.000 0.903 60 L HN 0.108 nan 8.230 nan 0.000 0.435 61 F N -0.406 119.517 119.950 -0.046 0.000 2.646 61 F HA 0.365 4.893 4.527 0.001 0.000 0.336 61 F C -2.114 173.689 175.800 0.005 0.000 1.437 61 F CA -2.673 55.319 58.000 -0.013 0.000 1.142 61 F CB -0.444 38.529 39.000 -0.045 0.000 1.530 61 F HN -0.118 nan 8.300 nan 0.000 0.591 62 P HA 0.051 nan 4.420 nan 0.000 0.272 62 P C 0.610 177.968 177.300 0.095 0.000 1.223 62 P CA -0.006 63.141 63.100 0.079 0.000 0.784 62 P CB 1.407 33.131 31.700 0.039 0.000 0.923 63 D N 0.485 120.926 120.400 0.069 0.000 2.354 63 D HA -0.121 4.520 4.640 0.001 0.000 0.216 63 D C 1.449 177.782 176.300 0.055 0.000 0.970 63 D CA 1.237 55.274 54.000 0.061 0.000 0.905 63 D CB -0.296 40.529 40.800 0.042 0.000 0.903 63 D HN 0.254 nan 8.370 nan 0.000 0.508 64 T N -1.043 113.543 114.554 0.053 0.000 3.129 64 T HA -0.036 4.314 4.350 0.001 0.000 0.251 64 T C -0.203 174.529 174.700 0.055 0.000 1.117 64 T CA -0.119 62.008 62.100 0.044 0.000 1.034 64 T CB -0.090 68.797 68.868 0.033 0.000 0.968 64 T HN 0.006 nan 8.240 nan 0.000 0.526 65 D N 1.029 121.480 120.400 0.084 0.000 2.381 65 D HA 0.316 4.956 4.640 0.001 0.000 0.235 65 D C -1.563 174.800 176.300 0.104 0.000 1.068 65 D CA -2.453 51.609 54.000 0.103 0.000 0.832 65 D CB 2.013 42.906 40.800 0.155 0.000 1.101 65 D HN 0.008 nan 8.370 nan 0.000 0.515 66 P HA -0.050 nan 4.420 nan 0.000 0.220 66 P C 1.106 178.406 177.300 -0.000 0.000 1.148 66 P CA 0.679 63.795 63.100 0.028 0.000 0.803 66 P CB 0.177 31.880 31.700 0.005 0.000 0.782 67 A N -0.118 122.703 122.820 0.000 0.000 1.873 67 A HA -0.184 4.137 4.320 0.001 0.000 0.218 67 A C 1.669 179.018 177.584 -0.392 0.000 1.193 67 A CA 1.699 53.628 52.037 -0.180 0.000 0.629 67 A CB -1.689 17.234 19.000 -0.129 0.000 0.826 67 A HN 0.211 nan 8.150 nan 0.000 0.447 68 F N -0.404 119.576 119.950 0.049 0.000 2.641 68 F HA 0.255 4.783 4.527 0.001 0.000 0.302 68 F C 0.810 176.574 175.800 -0.060 0.000 1.098 68 F CA -0.211 57.764 58.000 -0.043 0.000 1.318 68 F CB 0.272 39.169 39.000 -0.171 0.000 1.035 68 F HN -0.052 nan 8.300 nan 0.000 0.551 69 K N 1.085 121.531 120.400 0.077 0.000 2.430 69 K HA 0.169 4.490 4.320 0.001 0.000 0.280 69 K C 1.170 177.774 176.600 0.006 0.000 1.063 69 K CA 0.988 57.302 56.287 0.045 0.000 1.071 69 K CB -0.000 32.520 32.500 0.034 0.000 0.899 69 K HN 0.508 nan 8.250 nan 0.000 0.473 70 G N 2.252 111.055 108.800 0.004 0.000 2.159 70 G HA2 -0.309 3.652 3.960 0.001 0.000 0.256 70 G HA3 -0.309 3.652 3.960 0.001 0.000 0.256 70 G C 0.186 175.075 174.900 -0.018 0.000 0.977 70 G CA 0.202 45.295 45.100 -0.011 0.000 0.652 70 G HN 0.853 nan 8.290 nan 0.000 0.531 71 A N 0.515 123.329 122.820 -0.010 0.000 2.462 71 A HA 0.531 4.852 4.320 0.001 0.000 0.243 71 A C 0.749 178.324 177.584 -0.015 0.000 1.076 71 A CA 0.666 52.702 52.037 -0.002 0.000 0.773 71 A CB 0.164 19.214 19.000 0.083 0.000 1.010 71 A HN 1.120 nan 8.150 nan 0.000 0.493 72 D N 1.297 121.686 120.400 -0.018 0.000 2.371 72 D HA 0.194 4.835 4.640 0.001 0.000 0.242 72 D C 0.867 177.158 176.300 -0.016 0.000 1.218 72 D CA 0.302 54.288 54.000 -0.023 0.000 0.945 72 D CB 0.384 41.158 40.800 -0.043 0.000 1.137 72 D HN 0.175 nan 8.370 nan 0.000 0.464 73 S N -0.616 115.085 115.700 0.002 0.000 2.428 73 S HA -0.067 4.404 4.470 0.001 0.000 0.230 73 S C 1.761 176.362 174.600 0.001 0.000 1.014 73 S CA 0.424 58.652 58.200 0.047 0.000 0.957 73 S CB -0.220 62.999 63.200 0.031 0.000 0.784 73 S HN 0.407 nan 8.310 nan 0.000 0.499 74 R N 1.072 121.551 120.500 -0.035 0.000 2.115 74 R HA -0.004 4.336 4.340 0.001 0.000 0.226 74 R C 2.155 178.448 176.300 -0.010 0.000 1.100 74 R CA 1.048 57.125 56.100 -0.039 0.000 0.980 74 R CB -0.149 30.092 30.300 -0.098 0.000 0.875 74 R HN 0.495 nan 8.270 nan 0.000 0.445 75 E N 0.697 120.895 120.200 -0.004 0.000 2.077 75 E HA -0.162 4.189 4.350 0.001 0.000 0.193 75 E C 2.005 178.607 176.600 0.002 0.000 0.989 75 E CA 1.003 57.434 56.400 0.052 0.000 0.800 75 E CB -0.050 29.710 29.700 0.101 0.000 0.746 75 E HN 0.260 nan 8.360 nan 0.000 0.452 76 L N 0.468 121.608 121.223 -0.139 0.000 2.046 76 L HA -0.190 4.151 4.340 0.001 0.000 0.208 76 L C 2.546 179.369 176.870 -0.078 0.000 1.077 76 L CA 0.516 55.122 54.840 -0.389 0.000 0.747 76 L CB -0.404 41.366 42.059 -0.481 0.000 0.896 76 L HN 0.205 nan 8.230 nan 0.000 0.432 77 L N -0.058 121.172 121.223 0.012 0.000 2.027 77 L HA -0.162 4.179 4.340 0.001 0.000 0.206 77 L C 2.736 179.688 176.870 0.138 0.000 1.074 77 L CA 1.670 56.557 54.840 0.080 0.000 0.745 77 L CB -0.500 41.586 42.059 0.044 0.000 0.898 77 L HN 0.061 nan 8.230 nan 0.000 0.433 78 R N -0.661 119.910 120.500 0.118 0.000 2.096 78 R HA -0.190 4.150 4.340 0.001 0.000 0.235 78 R C 2.194 178.614 176.300 0.199 0.000 1.127 78 R CA 1.400 57.610 56.100 0.182 0.000 0.968 78 R CB -0.256 30.128 30.300 0.139 0.000 0.861 78 R HN 0.431 nan 8.270 nan 0.000 0.440 79 E N 0.956 121.237 120.200 0.134 0.000 2.046 79 E HA -0.090 4.261 4.350 0.001 0.000 0.190 79 E C 1.811 178.485 176.600 0.124 0.000 0.982 79 E CA 1.510 57.973 56.400 0.106 0.000 0.800 79 E CB -0.192 29.448 29.700 -0.101 0.000 0.756 79 E HN 0.254 nan 8.360 nan 0.000 0.449 80 A N 1.210 124.144 122.820 0.190 0.000 1.917 80 A HA -0.216 4.104 4.320 0.001 0.000 0.219 80 A C 2.289 179.989 177.584 0.193 0.000 1.182 80 A CA 1.621 53.751 52.037 0.154 0.000 0.633 80 A CB -1.485 17.630 19.000 0.193 0.000 0.819 80 A HN 0.715 nan 8.150 nan 0.000 0.448 81 W N 0.375 121.697 121.300 0.037 0.000 2.388 81 W HA -0.135 4.525 4.660 0.001 0.000 0.294 81 W C 2.332 178.876 176.519 0.043 0.000 1.212 81 W CA 1.317 58.684 57.345 0.037 0.000 1.271 81 W CB -0.162 29.320 29.460 0.037 0.000 1.126 81 W HN 0.332 nan 8.180 nan 0.000 0.535 82 R N 0.159 120.655 120.500 -0.006 0.000 2.073 82 R HA -0.170 4.171 4.340 0.001 0.000 0.234 82 R C 2.370 178.589 176.300 -0.136 0.000 1.134 82 R CA 1.780 57.816 56.100 -0.106 0.000 0.952 82 R CB -0.427 29.879 30.300 0.010 0.000 0.850 82 R HN 0.132 nan 8.270 nan 0.000 0.433 83 R N 0.124 120.582 120.500 -0.070 0.000 2.096 83 R HA -0.062 4.279 4.340 0.001 0.000 0.235 83 R C 2.239 178.486 176.300 -0.087 0.000 1.127 83 R CA 1.203 57.261 56.100 -0.071 0.000 0.968 83 R CB -0.222 30.042 30.300 -0.061 0.000 0.861 83 R HN 0.229 nan 8.270 nan 0.000 0.440 84 I N 0.688 121.194 120.570 -0.108 0.000 2.202 84 I HA -0.274 3.896 4.170 0.001 0.000 0.242 84 I C 2.303 178.315 176.117 -0.175 0.000 1.091 84 I CA 1.346 62.605 61.300 -0.067 0.000 1.368 84 I CB -0.212 37.771 38.000 -0.029 0.000 1.058 84 I HN 0.206 nan 8.210 nan 0.000 0.410 85 Q N 0.556 120.061 119.800 -0.490 0.000 2.170 85 Q HA -0.163 4.178 4.340 0.001 0.000 0.203 85 Q C 2.409 178.255 176.000 -0.256 0.000 0.976 85 Q CA 1.485 57.008 55.803 -0.467 0.000 0.858 85 Q CB -0.281 28.077 28.738 -0.633 0.000 0.907 85 Q HN 0.572 nan 8.270 nan 0.000 0.433 86 A N 1.337 124.040 122.820 -0.196 0.000 2.076 86 A HA -0.174 4.146 4.320 0.001 0.000 0.220 86 A C 1.866 179.372 177.584 -0.130 0.000 1.160 86 A CA 1.189 53.147 52.037 -0.132 0.000 0.653 86 A CB -0.205 18.739 19.000 -0.093 0.000 0.801 86 A HN 0.119 nan 8.150 nan 0.000 0.455 87 K N -1.609 118.710 120.400 -0.136 0.000 2.417 87 K HA 0.239 4.559 4.320 0.001 0.000 0.196 87 K C 0.947 177.325 176.600 -0.370 0.000 1.023 87 K CA 0.551 56.739 56.287 -0.166 0.000 1.122 87 K CB -0.102 32.379 32.500 -0.032 0.000 0.850 87 K HN 0.607 nan 8.250 nan 0.000 0.521 88 G N 0.232 108.826 108.800 -0.343 0.000 2.179 88 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 88 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 88 G C -0.422 174.227 174.900 -0.418 0.000 0.990 88 G CA -0.279 44.590 45.100 -0.385 0.000 0.646 88 G HN 0.185 nan 8.290 nan 0.000 0.517 89 Y N 1.952 122.176 120.300 -0.126 0.000 2.301 89 Y HA 0.584 5.135 4.550 0.001 0.000 0.325 89 Y C 1.244 177.074 175.900 -0.117 0.000 1.203 89 Y CA 0.236 58.281 58.100 -0.093 0.000 1.255 89 Y CB 1.363 39.782 38.460 -0.068 0.000 1.232 89 Y HN 0.312 nan 8.280 nan 0.000 0.501 90 T N -0.396 114.291 114.554 0.222 0.000 2.910 90 T HA 0.578 4.929 4.350 0.001 0.000 0.287 90 T C -1.075 173.892 174.700 0.444 0.000 1.050 90 T CA -1.052 61.218 62.100 0.284 0.000 1.011 90 T CB 1.426 70.397 68.868 0.172 0.000 1.195 90 T HN 0.405 nan 8.240 nan 0.000 0.540 91 L N 1.655 123.157 121.223 0.464 0.000 2.319 91 L HA 0.597 4.937 4.340 0.001 0.000 0.280 91 L C 1.104 178.043 176.870 0.115 0.000 1.099 91 L CA 0.496 55.482 54.840 0.244 0.000 0.828 91 L CB 0.528 42.593 42.059 0.010 0.000 1.150 91 L HN 0.990 nan 8.230 nan 0.000 0.442 92 G N 4.139 112.989 108.800 0.084 0.000 2.658 92 G HA2 0.051 4.012 3.960 0.001 0.000 0.217 92 G HA3 0.051 4.012 3.960 0.001 0.000 0.217 92 G C 0.044 174.951 174.900 0.012 0.000 1.319 92 G CA 0.547 45.675 45.100 0.047 0.000 0.885 92 G HN 0.754 nan 8.290 nan 0.000 0.553 93 N N -1.548 117.151 118.700 -0.002 0.000 2.927 93 N HA 0.418 5.159 4.740 0.001 0.000 0.248 93 N C -1.293 174.198 175.510 -0.032 0.000 1.443 93 N CA -0.103 52.935 53.050 -0.021 0.000 0.870 93 N CB 2.136 40.621 38.487 -0.004 0.000 1.444 93 N HN 0.847 nan 8.380 nan 0.000 0.519 94 V N -2.767 117.121 119.914 -0.043 0.000 3.007 94 V HA 0.781 4.901 4.120 0.001 0.000 0.311 94 V C -1.522 174.556 176.094 -0.027 0.000 1.120 94 V CA -0.639 61.636 62.300 -0.042 0.000 0.980 94 V CB 1.843 33.622 31.823 -0.073 0.000 1.033 94 V HN 0.886 nan 8.190 nan 0.000 0.429 95 D N 1.295 121.685 120.400 -0.017 0.000 2.964 95 D HA 0.693 5.333 4.640 0.001 0.000 0.234 95 D C -1.309 174.986 176.300 -0.007 0.000 1.223 95 D CA -0.142 53.853 54.000 -0.008 0.000 0.889 95 D CB 2.281 43.084 40.800 0.003 0.000 1.609 95 D HN 0.652 nan 8.370 nan 0.000 0.523 96 V N 2.383 122.291 119.914 -0.009 0.000 2.715 96 V HA 0.687 4.807 4.120 0.001 0.000 0.310 96 V C -0.072 176.022 176.094 0.000 0.000 1.054 96 V CA -0.592 61.702 62.300 -0.010 0.000 0.928 96 V CB 2.210 34.022 31.823 -0.019 0.000 1.007 96 V HN 0.683 nan 8.190 nan 0.000 0.437 97 T N 5.254 119.812 114.554 0.007 0.000 2.985 97 T HA 0.466 4.816 4.350 0.001 0.000 0.315 97 T C -0.479 174.227 174.700 0.009 0.000 1.001 97 T CA -0.291 61.817 62.100 0.015 0.000 1.016 97 T CB 0.519 69.407 68.868 0.034 0.000 0.993 97 T HN 0.292 nan 8.240 nan 0.000 0.454 98 I N 4.046 124.614 120.570 -0.004 0.000 2.496 98 I HA 0.322 4.493 4.170 0.001 0.000 0.285 98 I C 0.323 176.434 176.117 -0.010 0.000 1.080 98 I CA -0.773 60.518 61.300 -0.016 0.000 1.404 98 I CB 0.264 38.254 38.000 -0.016 0.000 1.403 98 I HN 0.616 nan 8.210 nan 0.000 0.539 99 I N 5.864 126.422 120.570 -0.019 0.000 2.437 99 I HA 0.602 4.772 4.170 0.001 0.000 0.279 99 I C -0.136 175.955 176.117 -0.044 0.000 1.028 99 I CA -0.284 61.002 61.300 -0.023 0.000 1.142 99 I CB 1.406 39.401 38.000 -0.008 0.000 1.266 99 I HN 0.683 nan 8.210 nan 0.000 0.461 100 A N 4.341 127.143 122.820 -0.031 0.000 2.513 100 A HA 0.455 4.776 4.320 0.001 0.000 0.296 100 A C -0.011 177.575 177.584 0.003 0.000 1.052 100 A CA -0.466 51.563 52.037 -0.013 0.000 0.714 100 A CB 1.946 20.940 19.000 -0.010 0.000 1.279 100 A HN 0.551 nan 8.150 nan 0.000 0.397 101 Q N 1.050 120.867 119.800 0.028 0.000 2.123 101 Q HA 0.373 4.713 4.340 0.001 0.000 0.199 101 Q C 0.529 176.553 176.000 0.040 0.000 0.966 101 Q CA 2.208 58.032 55.803 0.036 0.000 0.845 101 Q CB 0.127 28.900 28.738 0.058 0.000 0.907 101 Q HN 1.575 nan 8.270 nan 0.000 0.439 102 A N -0.529 122.314 122.820 0.039 0.000 2.608 102 A HA 0.627 4.948 4.320 0.001 0.000 0.292 102 A C -2.780 174.669 177.584 -0.224 0.000 1.066 102 A CA -1.283 50.740 52.037 -0.023 0.000 0.676 102 A CB 0.901 19.945 19.000 0.074 0.000 1.277 102 A HN 0.063 nan 8.150 nan 0.000 0.413 103 P HA 0.352 nan 4.420 nan 0.000 0.277 103 P C -0.664 176.619 177.300 -0.029 0.000 1.271 103 P CA -0.380 62.617 63.100 -0.172 0.000 0.795 103 P CB 0.505 32.089 31.700 -0.193 0.000 1.101 104 K N 0.411 120.840 120.400 0.047 0.000 2.401 104 K HA 0.122 4.443 4.320 0.001 0.000 0.278 104 K C 1.090 177.771 176.600 0.136 0.000 1.018 104 K CA 0.447 56.773 56.287 0.065 0.000 0.981 104 K CB 0.024 32.559 32.500 0.057 0.000 0.933 104 K HN 0.283 nan 8.250 nan 0.000 0.477 105 M N 3.846 123.507 119.600 0.100 0.000 2.491 105 M HA 0.020 4.500 4.480 0.001 0.000 0.259 105 M C 1.300 177.650 176.300 0.083 0.000 1.163 105 M CA 0.249 55.649 55.300 0.167 0.000 1.109 105 M CB -0.716 31.930 32.600 0.076 0.000 1.353 105 M HN 0.672 nan 8.290 nan 0.000 0.500 106 L N 3.075 124.292 121.223 -0.010 0.000 2.013 106 L HA -0.087 4.253 4.340 0.001 0.000 0.212 106 L C -0.835 175.955 176.870 -0.132 0.000 1.073 106 L CA 2.515 57.321 54.840 -0.057 0.000 0.753 106 L CB -1.851 40.177 42.059 -0.051 0.000 0.890 106 L HN 0.085 nan 8.230 nan 0.000 0.432 107 P HA -0.078 nan 4.420 nan 0.000 0.229 107 P C 0.716 177.782 177.300 -0.390 0.000 1.160 107 P CA 1.528 64.414 63.100 -0.357 0.000 0.777 107 P CB -0.242 31.190 31.700 -0.446 0.000 0.814 108 H N -1.542 117.513 119.070 -0.024 0.000 2.563 108 H HA 0.174 4.731 4.556 0.001 0.000 0.264 108 H C 1.973 177.276 175.328 -0.042 0.000 0.957 108 H CA -0.085 55.946 56.048 -0.028 0.000 1.173 108 H CB -0.121 29.634 29.762 -0.011 0.000 1.420 108 H HN 0.003 nan 8.280 nan 0.000 0.551 109 I N 1.249 121.834 120.570 0.025 0.000 2.252 109 I HA -0.108 4.063 4.170 0.001 0.000 0.245 109 I C -0.653 175.441 176.117 -0.038 0.000 1.102 109 I CA 1.016 62.317 61.300 0.001 0.000 1.385 109 I CB -1.506 36.487 38.000 -0.011 0.000 1.064 109 I HN 0.190 nan 8.210 nan 0.000 0.414 110 P HA -0.198 nan 4.420 nan 0.000 0.216 110 P C 1.720 178.935 177.300 -0.141 0.000 1.153 110 P CA 1.588 64.637 63.100 -0.085 0.000 0.858 110 P CB -0.048 31.603 31.700 -0.081 0.000 0.789 111 Q N -1.545 118.149 119.800 -0.177 0.000 2.079 111 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 111 Q C 2.222 177.969 176.000 -0.422 0.000 0.974 111 Q CA 1.325 56.898 55.803 -0.384 0.000 0.840 111 Q CB -0.474 28.050 28.738 -0.357 0.000 0.898 111 Q HN 0.269 nan 8.270 nan 0.000 0.430 112 M N 0.012 119.526 119.600 -0.144 0.000 2.082 112 M HA -0.246 4.235 4.480 0.001 0.000 0.258 112 M C 2.118 178.404 176.300 -0.023 0.000 1.069 112 M CA 1.735 57.031 55.300 -0.007 0.000 1.102 112 M CB -0.339 32.276 32.600 0.025 0.000 1.336 112 M HN 0.122 nan 8.290 nan 0.000 0.404 113 R N -0.390 120.074 120.500 -0.060 0.000 2.075 113 R HA -0.080 4.260 4.340 0.001 0.000 0.232 113 R C 2.180 178.450 176.300 -0.050 0.000 1.126 113 R CA 1.228 57.302 56.100 -0.044 0.000 0.963 113 R CB -0.689 29.584 30.300 -0.046 0.000 0.858 113 R HN 0.233 nan 8.270 nan 0.000 0.435 114 V N 0.779 120.623 119.914 -0.117 0.000 2.287 114 V HA -0.253 3.867 4.120 0.001 0.000 0.248 114 V C 2.016 178.113 176.094 0.005 0.000 1.053 114 V CA 1.768 64.000 62.300 -0.114 0.000 1.027 114 V CB -0.511 31.169 31.823 -0.238 0.000 0.646 114 V HN 0.144 nan 8.190 nan 0.000 0.447 115 F N -0.465 119.478 119.950 -0.012 0.000 2.186 115 F HA -0.033 4.494 4.527 0.001 0.000 0.299 115 F C 2.145 177.927 175.800 -0.031 0.000 1.090 115 F CA 0.805 58.795 58.000 -0.015 0.000 1.307 115 F CB -0.835 38.157 39.000 -0.014 0.000 1.019 115 F HN 0.098 nan 8.300 nan 0.000 0.489 116 I N -0.389 120.267 120.570 0.143 0.000 2.252 116 I HA -0.245 3.926 4.170 0.001 0.000 0.245 116 I C 2.585 178.688 176.117 -0.024 0.000 1.102 116 I CA 1.138 62.456 61.300 0.030 0.000 1.385 116 I CB -0.680 37.315 38.000 -0.007 0.000 1.064 116 I HN 0.045 nan 8.210 nan 0.000 0.414 117 A N 0.568 123.384 122.820 -0.007 0.000 1.933 117 A HA -0.233 4.088 4.320 0.001 0.000 0.218 117 A C 2.169 179.754 177.584 0.000 0.000 1.175 117 A CA 1.757 53.781 52.037 -0.021 0.000 0.628 117 A CB -0.585 18.419 19.000 0.006 0.000 0.814 117 A HN 0.468 nan 8.150 nan 0.000 0.444 118 E N -0.105 120.126 120.200 0.051 0.000 2.051 118 E HA -0.187 4.164 4.350 0.001 0.000 0.192 118 E C 1.406 178.032 176.600 0.043 0.000 0.991 118 E CA 1.207 57.649 56.400 0.069 0.000 0.799 118 E CB -0.243 29.530 29.700 0.122 0.000 0.748 118 E HN 0.514 nan 8.360 nan 0.000 0.449 119 D N 0.440 120.852 120.400 0.021 0.000 2.178 119 D HA -0.086 4.555 4.640 0.001 0.000 0.202 119 D C 1.670 177.919 176.300 -0.084 0.000 0.974 119 D CA 0.884 54.883 54.000 -0.001 0.000 0.841 119 D CB 0.087 40.882 40.800 -0.009 0.000 0.953 119 D HN 0.171 nan 8.370 nan 0.000 0.478 120 L N -0.834 120.251 121.223 -0.231 0.000 2.607 120 L HA 0.256 4.597 4.340 0.001 0.000 0.228 120 L C 1.102 177.844 176.870 -0.213 0.000 1.123 120 L CA 0.077 54.563 54.840 -0.589 0.000 0.890 120 L CB 0.123 41.705 42.059 -0.796 0.000 1.103 120 L HN 0.020 nan 8.230 nan 0.000 0.468 121 G N 1.393 110.177 108.800 -0.026 0.000 2.295 121 G HA2 -0.291 3.670 3.960 0.001 0.000 0.287 121 G HA3 -0.291 3.670 3.960 0.001 0.000 0.287 121 G C 0.142 175.044 174.900 0.004 0.000 1.055 121 G CA 0.322 45.458 45.100 0.060 0.000 0.922 121 G HN 0.504 nan 8.290 nan 0.000 0.503 122 C N -2.444 116.822 119.300 -0.056 0.000 2.973 122 C HA 0.890 5.351 4.460 0.001 0.000 0.329 122 C C 0.585 175.554 174.990 -0.036 0.000 1.327 122 C CA -1.782 57.162 59.018 -0.122 0.000 1.632 122 C CB 0.851 28.506 27.740 -0.142 0.000 2.098 122 C HN 0.506 nan 8.230 nan 0.000 0.469 123 H N 0.249 119.317 119.070 -0.003 0.000 2.615 123 H HA 0.180 4.736 4.556 0.001 0.000 0.363 123 H C 1.211 176.527 175.328 -0.019 0.000 1.148 123 H CA -0.316 55.729 56.048 -0.006 0.000 1.401 123 H CB 0.723 30.485 29.762 0.000 0.000 1.461 123 H HN 0.630 nan 8.280 nan 0.000 0.588 124 M N 1.136 120.805 119.600 0.115 0.000 2.202 124 M HA -0.194 4.287 4.480 0.001 0.000 0.262 124 M C 1.089 177.410 176.300 0.036 0.000 1.063 124 M CA 1.606 56.930 55.300 0.040 0.000 1.097 124 M CB -0.209 32.396 32.600 0.009 0.000 1.382 124 M HN 0.681 nan 8.290 nan 0.000 0.413 125 D N 0.102 120.539 120.400 0.062 0.000 2.371 125 D HA -0.126 4.515 4.640 0.001 0.000 0.221 125 D C 0.795 177.119 176.300 0.040 0.000 0.986 125 D CA 0.861 54.887 54.000 0.043 0.000 0.899 125 D CB 0.114 40.942 40.800 0.046 0.000 0.902 125 D HN 0.274 nan 8.370 nan 0.000 0.530 126 D N -0.515 119.909 120.400 0.041 0.000 2.349 126 D HA 0.061 4.702 4.640 0.001 0.000 0.214 126 D C -0.362 175.926 176.300 -0.020 0.000 1.063 126 D CA 0.176 54.180 54.000 0.007 0.000 0.847 126 D CB 1.051 41.842 40.800 -0.015 0.000 0.933 126 D HN 0.046 nan 8.370 nan 0.000 0.513 127 V N 1.319 121.223 119.914 -0.016 0.000 2.483 127 V HA 0.302 4.422 4.120 0.001 0.000 0.297 127 V C -0.436 175.646 176.094 -0.020 0.000 1.027 127 V CA -0.971 61.310 62.300 -0.030 0.000 0.855 127 V CB 1.976 33.776 31.823 -0.038 0.000 0.995 127 V HN -0.105 nan 8.190 nan 0.000 0.424 128 N N 3.190 121.879 118.700 -0.019 0.000 2.284 128 N HA 0.764 5.505 4.740 0.001 0.000 0.300 128 N C -1.430 174.071 175.510 -0.014 0.000 1.047 128 N CA -0.327 52.715 53.050 -0.014 0.000 0.821 128 N CB 2.121 40.603 38.487 -0.008 0.000 1.337 128 N HN 0.401 nan 8.380 nan 0.000 0.482 129 V N 3.034 122.940 119.914 -0.013 0.000 2.638 129 V HA 0.541 4.662 4.120 0.001 0.000 0.306 129 V C -0.536 175.554 176.094 -0.008 0.000 1.052 129 V CA -0.780 61.514 62.300 -0.010 0.000 0.885 129 V CB 1.618 33.435 31.823 -0.010 0.000 0.999 129 V HN 0.802 nan 8.190 nan 0.000 0.424 130 K N 3.270 123.668 120.400 -0.004 0.000 2.466 130 K HA 0.993 5.314 4.320 0.001 0.000 0.260 130 K C -1.142 175.458 176.600 0.000 0.000 1.011 130 K CA -0.866 55.420 56.287 -0.002 0.000 0.871 130 K CB 2.908 35.407 32.500 -0.001 0.000 1.404 130 K HN 0.807 nan 8.250 nan 0.000 0.450 131 A N 0.500 123.320 122.820 0.000 0.000 2.475 131 A HA 0.723 5.044 4.320 0.001 0.000 0.301 131 A C -1.168 176.416 177.584 -0.000 0.000 1.059 131 A CA -0.625 51.412 52.037 0.001 0.000 0.710 131 A CB 2.198 21.201 19.000 0.004 0.000 1.288 131 A HN 0.737 nan 8.150 nan 0.000 0.408 132 T N -0.209 114.344 114.554 -0.002 0.000 2.843 132 T HA 0.729 5.079 4.350 0.001 0.000 0.302 132 T C -0.047 174.647 174.700 -0.010 0.000 1.232 132 T CA 0.346 62.444 62.100 -0.004 0.000 1.009 132 T CB 1.509 70.376 68.868 -0.002 0.000 1.254 132 T HN 1.557 nan 8.240 nan 0.000 0.504 133 T N -0.844 113.703 114.554 -0.011 0.000 2.910 133 T HA 0.541 4.892 4.350 0.001 0.000 0.279 133 T C 0.945 175.628 174.700 -0.028 0.000 0.989 133 T CA 0.075 62.165 62.100 -0.018 0.000 0.968 133 T CB 1.032 69.894 68.868 -0.009 0.000 1.135 133 T HN 0.738 nan 8.240 nan 0.000 0.562 134 T N -1.943 112.586 114.554 -0.042 0.000 3.215 134 T HA 0.277 4.628 4.350 0.001 0.000 0.271 134 T C 0.111 174.792 174.700 -0.032 0.000 1.012 134 T CA -0.536 61.534 62.100 -0.049 0.000 0.899 134 T CB -0.688 68.126 68.868 -0.091 0.000 1.089 134 T HN 0.794 nan 8.240 nan 0.000 0.552 135 E N 2.163 122.352 120.200 -0.018 0.000 2.360 135 E HA -0.235 4.116 4.350 0.001 0.000 0.238 135 E C 0.032 176.628 176.600 -0.006 0.000 1.186 135 E CA 0.569 56.963 56.400 -0.009 0.000 0.719 135 E CB -1.280 28.415 29.700 -0.008 0.000 1.236 135 E HN 0.608 nan 8.360 nan 0.000 0.386 136 K N -2.626 117.771 120.400 -0.005 0.000 3.512 136 K HA -0.199 4.122 4.320 0.001 0.000 0.309 136 K C 0.376 176.975 176.600 -0.002 0.000 1.350 136 K CA 1.152 57.441 56.287 0.004 0.000 0.960 136 K CB -1.500 31.007 32.500 0.012 0.000 1.290 136 K HN 0.366 nan 8.250 nan 0.000 0.454 137 L N 0.632 121.844 121.223 -0.018 0.000 2.360 137 L HA 0.558 4.899 4.340 0.001 0.000 0.271 137 L C 1.345 178.185 176.870 -0.051 0.000 1.057 137 L CA 0.510 55.338 54.840 -0.021 0.000 0.803 137 L CB 1.417 43.464 42.059 -0.020 0.000 1.207 137 L HN 0.388 nan 8.230 nan 0.000 0.445 138 G N 1.418 110.202 108.800 -0.027 0.000 2.750 138 G HA2 -0.337 3.624 3.960 0.001 0.000 0.228 138 G HA3 -0.337 3.624 3.960 0.001 0.000 0.228 138 G C 0.070 174.952 174.900 -0.031 0.000 1.367 138 G CA 0.385 45.461 45.100 -0.041 0.000 0.871 138 G HN 0.826 nan 8.290 nan 0.000 0.560 139 F N -0.559 119.418 119.950 0.045 0.000 2.234 139 F HA 0.067 4.595 4.527 0.001 0.000 0.299 139 F C 2.764 178.597 175.800 0.055 0.000 1.087 139 F CA 2.164 60.193 58.000 0.048 0.000 1.340 139 F CB -1.280 37.743 39.000 0.038 0.000 1.031 139 F HN 0.803 nan 8.300 nan 0.000 0.500 140 T N -1.790 112.390 114.554 -0.623 0.000 2.777 140 T HA 0.008 4.358 4.350 0.001 0.000 0.266 140 T C 2.267 176.924 174.700 -0.070 0.000 1.040 140 T CA 1.045 62.975 62.100 -0.282 0.000 1.141 140 T CB -1.508 67.129 68.868 -0.385 0.000 0.868 140 T HN 0.395 nan 8.240 nan 0.000 0.444 141 G N 1.283 110.025 108.800 -0.095 0.000 2.450 141 G HA2 -0.161 3.800 3.960 0.001 0.000 0.220 141 G HA3 -0.161 3.800 3.960 0.001 0.000 0.220 141 G C 1.826 176.748 174.900 0.037 0.000 1.130 141 G CA 0.185 45.272 45.100 -0.021 0.000 0.760 141 G HN 0.519 nan 8.290 nan 0.000 0.557 142 R N -0.162 120.376 120.500 0.063 0.000 2.310 142 R HA 0.210 4.550 4.340 0.001 0.000 0.202 142 R C 1.600 177.988 176.300 0.146 0.000 0.933 142 R CA 0.456 56.614 56.100 0.097 0.000 1.054 142 R CB 0.171 30.536 30.300 0.107 0.000 0.985 142 R HN 0.375 nan 8.270 nan 0.000 0.489 143 G N 1.464 110.381 108.800 0.195 0.000 2.149 143 G HA2 -0.275 3.686 3.960 0.001 0.000 0.235 143 G HA3 -0.275 3.686 3.960 0.001 0.000 0.235 143 G C 0.375 175.566 174.900 0.486 0.000 1.018 143 G CA 0.247 45.538 45.100 0.319 0.000 0.728 143 G HN 0.431 nan 8.290 nan 0.000 0.508 144 E N -0.657 119.778 120.200 0.391 0.000 2.318 144 E HA 0.406 4.756 4.350 0.001 0.000 0.193 144 E C 1.476 178.224 176.600 0.248 0.000 0.998 144 E CA 0.638 57.258 56.400 0.366 0.000 0.859 144 E CB 0.464 30.334 29.700 0.282 0.000 0.812 144 E HN 0.904 nan 8.360 nan 0.000 0.492 145 G N 0.150 109.002 108.800 0.087 0.000 2.428 145 G HA2 0.468 4.429 3.960 0.001 0.000 0.304 145 G HA3 0.468 4.429 3.960 0.001 0.000 0.304 145 G C -1.699 173.015 174.900 -0.309 0.000 1.303 145 G CA -0.922 43.890 45.100 -0.481 0.000 0.825 145 G HN -0.020 nan 8.290 nan 0.000 0.484 146 I N 0.383 120.748 120.570 -0.342 0.000 2.689 146 I HA 0.710 4.881 4.170 0.001 0.000 0.299 146 I C 0.383 176.454 176.117 -0.077 0.000 1.059 146 I CA -0.901 60.303 61.300 -0.161 0.000 1.055 146 I CB 2.203 40.084 38.000 -0.199 0.000 1.243 146 I HN 0.847 nan 8.210 nan 0.000 0.425 147 A N 3.751 126.532 122.820 -0.065 0.000 2.387 147 A HA 0.880 5.201 4.320 0.001 0.000 0.298 147 A C -1.471 176.023 177.584 -0.150 0.000 1.165 147 A CA -0.511 51.444 52.037 -0.136 0.000 0.814 147 A CB 1.940 20.944 19.000 0.007 0.000 1.357 147 A HN 0.788 nan 8.150 nan 0.000 0.443 148 C N -0.005 119.148 119.300 -0.245 0.000 3.113 148 C HA 0.625 5.086 4.460 0.001 0.000 0.376 148 C C -1.461 173.496 174.990 -0.055 0.000 1.077 148 C CA -0.453 58.496 59.018 -0.116 0.000 1.253 148 C CB 0.834 28.500 27.740 -0.124 0.000 1.637 148 C HN 0.889 nan 8.230 nan 0.000 0.535 149 E N 2.421 122.664 120.200 0.072 0.000 2.227 149 E HA 0.753 5.104 4.350 0.001 0.000 0.268 149 E C -0.574 176.030 176.600 0.007 0.000 0.907 149 E CA -0.409 56.061 56.400 0.116 0.000 0.786 149 E CB 2.229 32.053 29.700 0.206 0.000 1.191 149 E HN 0.903 nan 8.360 nan 0.000 0.411 150 A N 1.359 124.132 122.820 -0.078 0.000 2.539 150 A HA 0.695 5.016 4.320 0.001 0.000 0.296 150 A C -0.886 176.660 177.584 -0.064 0.000 1.073 150 A CA -0.703 51.298 52.037 -0.060 0.000 0.700 150 A CB 1.490 20.449 19.000 -0.068 0.000 1.296 150 A HN 0.350 nan 8.150 nan 0.000 0.405 151 V N -2.082 117.829 119.914 -0.005 0.000 2.962 151 V HA 1.029 5.150 4.120 0.001 0.000 0.313 151 V C -0.155 175.941 176.094 0.003 0.000 1.099 151 V CA -0.304 62.012 62.300 0.026 0.000 0.971 151 V CB 1.173 33.038 31.823 0.070 0.000 1.028 151 V HN 2.307 nan 8.190 nan 0.000 0.430 152 A N 2.881 125.705 122.820 0.007 0.000 2.539 152 A HA 0.943 5.263 4.320 0.001 0.000 0.296 152 A C -1.774 175.811 177.584 0.002 0.000 1.073 152 A CA -0.678 51.355 52.037 -0.006 0.000 0.700 152 A CB 1.956 20.946 19.000 -0.018 0.000 1.296 152 A HN 1.228 nan 8.150 nan 0.000 0.405 153 L N 1.411 122.636 121.223 0.003 0.000 2.376 153 L HA 0.643 4.984 4.340 0.001 0.000 0.275 153 L C -0.881 176.007 176.870 0.029 0.000 0.987 153 L CA -0.112 54.736 54.840 0.013 0.000 0.828 153 L CB 1.337 43.407 42.059 0.020 0.000 1.249 153 L HN 0.692 nan 8.230 nan 0.000 0.409 154 L N 4.609 125.847 121.223 0.024 0.000 2.334 154 L HA 0.605 4.945 4.340 0.001 0.000 0.270 154 L C -0.557 176.388 176.870 0.126 0.000 1.018 154 L CA -0.826 54.061 54.840 0.079 0.000 0.811 154 L CB 1.889 43.915 42.059 -0.056 0.000 1.271 154 L HN 0.432 nan 8.230 nan 0.000 0.443 155 I N 1.415 122.107 120.570 0.203 0.000 2.404 155 I HA 0.352 4.523 4.170 0.001 0.000 0.293 155 I C -0.177 176.102 176.117 0.271 0.000 0.992 155 I CA -0.371 61.044 61.300 0.192 0.000 1.149 155 I CB 1.901 39.980 38.000 0.132 0.000 1.315 155 I HN 0.502 nan 8.210 nan 0.000 0.446 156 K N 0.000 120.526 120.400 0.211 0.000 2.780 156 K HA 0.000 4.321 4.320 0.001 0.000 0.191 156 K CA 0.000 56.325 56.287 0.063 0.000 0.838 156 K CB 0.000 32.506 32.500 0.009 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543