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 1ktg_1_B DATA FIRST_RESID 4 DATA SEQUENCE KAAGLVIYRK LAGKIEFLLL QASYPPHHWT PPKGHVDPGE DEWQAAIRET DATA SEQUENCE KEEANITKEQ LTIHEDCHET LFYEAXXXPK SVKYWLAKLN NPDDVQLSHE DATA SEQUENCE HQNWKWCELE DAIKIADYAE MGSLLRKFSA FLAGF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.650 176.600 0.084 0.000 0.988 4 K CA 0.000 56.326 56.287 0.066 0.000 0.838 4 K CB 0.000 32.532 32.500 0.053 0.000 1.064 5 A N 0.627 123.444 122.820 -0.004 0.000 2.387 5 A HA 1.082 5.404 4.320 0.002 0.000 0.303 5 A C -0.070 177.446 177.584 -0.114 0.000 1.145 5 A CA -0.303 51.687 52.037 -0.080 0.000 0.801 5 A CB 1.467 20.338 19.000 -0.215 0.000 1.342 5 A HN 2.397 nan 8.150 nan 0.000 0.440 6 A N -0.999 121.745 122.820 -0.126 0.000 2.609 6 A HA 0.946 5.267 4.320 0.002 0.000 0.291 6 A C -0.200 177.287 177.584 -0.162 0.000 1.096 6 A CA -0.006 51.948 52.037 -0.137 0.000 0.684 6 A CB 1.326 20.370 19.000 0.072 0.000 1.282 6 A HN 2.439 nan 8.150 nan 0.000 0.412 7 G N -0.934 107.764 108.800 -0.170 0.000 2.619 7 G HA2 0.606 4.568 3.960 0.002 0.000 0.305 7 G HA3 0.606 4.568 3.960 0.002 0.000 0.305 7 G C -2.041 173.022 174.900 0.272 0.000 1.330 7 G CA -0.603 44.492 45.100 -0.007 0.000 0.789 7 G HN 0.898 nan 8.290 nan 0.000 0.487 8 L N 0.459 121.885 121.223 0.338 0.000 2.409 8 L HA 0.461 4.803 4.340 0.002 0.000 0.272 8 L C -0.418 176.675 176.870 0.372 0.000 0.980 8 L CA -1.050 54.008 54.840 0.364 0.000 0.826 8 L CB 2.411 44.565 42.059 0.158 0.000 1.268 8 L HN 0.263 nan 8.230 nan 0.000 0.407 9 V N 5.008 125.180 119.914 0.430 0.000 2.313 9 V HA 0.156 4.277 4.120 0.002 0.000 0.252 9 V C 0.472 176.823 176.094 0.428 0.000 1.112 9 V CA -0.229 62.290 62.300 0.365 0.000 0.984 9 V CB 0.323 32.408 31.823 0.437 0.000 1.157 9 V HN 0.370 nan 8.190 nan 0.000 0.493 10 I N 6.524 127.285 120.570 0.318 0.000 2.496 10 I HA 0.296 4.467 4.170 0.002 0.000 0.285 10 I C 0.027 176.409 176.117 0.442 0.000 1.080 10 I CA -0.164 61.308 61.300 0.286 0.000 1.404 10 I CB 0.244 38.329 38.000 0.142 0.000 1.403 10 I HN 0.678 nan 8.210 nan 0.000 0.539 11 Y N 5.738 126.200 120.300 0.270 0.000 2.605 11 Y HA 0.865 5.416 4.550 0.002 0.000 0.343 11 Y C -0.466 175.531 175.900 0.162 0.000 1.036 11 Y CA -1.440 56.754 58.100 0.156 0.000 1.065 11 Y CB 1.593 39.949 38.460 -0.172 0.000 1.288 11 Y HN 0.657 nan 8.280 nan 0.000 0.481 12 R N 0.813 121.361 120.500 0.081 0.000 2.799 12 R HA 0.609 4.951 4.340 0.002 0.000 0.270 12 R C -1.398 174.881 176.300 -0.035 0.000 1.010 12 R CA -1.160 54.843 56.100 -0.162 0.000 0.916 12 R CB 2.111 32.132 30.300 -0.466 0.000 1.228 12 R HN 0.809 nan 8.270 nan 0.000 0.469 13 K N 1.252 121.618 120.400 -0.057 0.000 2.469 13 K HA 0.191 4.512 4.320 0.002 0.000 0.204 13 K C 1.611 178.165 176.600 -0.076 0.000 1.047 13 K CA 0.602 56.880 56.287 -0.016 0.000 1.072 13 K CB 1.143 33.678 32.500 0.059 0.000 0.863 13 K HN 0.557 nan 8.250 nan 0.000 0.530 14 L N 0.357 121.488 121.223 -0.154 0.000 2.191 14 L HA 0.106 4.447 4.340 0.002 0.000 0.212 14 L C 2.179 178.975 176.870 -0.124 0.000 1.103 14 L CA 2.407 57.157 54.840 -0.150 0.000 0.769 14 L CB -1.423 40.507 42.059 -0.214 0.000 0.908 14 L HN 0.301 nan 8.230 nan 0.000 0.438 15 A N -1.216 121.523 122.820 -0.134 0.000 2.370 15 A HA 0.463 4.784 4.320 0.002 0.000 0.238 15 A C 1.938 179.493 177.584 -0.048 0.000 1.289 15 A CA 0.846 52.830 52.037 -0.089 0.000 0.885 15 A CB -0.860 18.085 19.000 -0.092 0.000 0.961 15 A HN 2.158 nan 8.150 nan 0.000 0.499 16 G N -2.833 105.943 108.800 -0.040 0.000 2.141 16 G HA2 0.266 4.227 3.960 0.002 0.000 0.242 16 G HA3 0.266 4.227 3.960 0.002 0.000 0.242 16 G C 0.203 175.099 174.900 -0.007 0.000 0.982 16 G CA 0.873 45.962 45.100 -0.019 0.000 0.662 16 G HN 1.684 nan 8.290 nan 0.000 0.527 17 K N -0.898 119.498 120.400 -0.007 0.000 2.607 17 K HA 0.806 5.127 4.320 0.002 0.000 0.287 17 K C -0.373 176.229 176.600 0.003 0.000 0.996 17 K CA -0.274 56.017 56.287 0.006 0.000 0.876 17 K CB 0.745 33.254 32.500 0.014 0.000 1.496 17 K HN 0.786 nan 8.250 nan 0.000 0.415 18 I N 2.433 123.003 120.570 -0.000 0.000 2.471 18 I HA 0.240 4.411 4.170 0.002 0.000 0.286 18 I C 0.232 176.300 176.117 -0.082 0.000 1.079 18 I CA 0.100 61.368 61.300 -0.053 0.000 1.398 18 I CB 0.947 38.877 38.000 -0.118 0.000 1.403 18 I HN 0.656 nan 8.210 nan 0.000 0.530 19 E N 5.764 125.918 120.200 -0.076 0.000 2.293 19 E HA 0.499 4.851 4.350 0.002 0.000 0.270 19 E C -1.449 175.226 176.600 0.125 0.000 0.879 19 E CA -0.713 55.740 56.400 0.088 0.000 0.756 19 E CB 2.352 32.218 29.700 0.275 0.000 1.208 19 E HN 0.261 nan 8.360 nan 0.000 0.428 20 F N 1.549 121.737 119.950 0.398 0.000 2.443 20 F HA 0.310 4.838 4.527 0.002 0.000 0.335 20 F C -0.120 175.744 175.800 0.108 0.000 1.104 20 F CA -1.109 57.074 58.000 0.305 0.000 1.013 20 F CB 0.949 40.050 39.000 0.169 0.000 1.136 20 F HN 0.250 nan 8.300 nan 0.000 0.470 21 L N 5.121 126.340 121.223 -0.007 0.000 2.315 21 L HA 0.444 4.785 4.340 0.002 0.000 0.283 21 L C -1.099 175.693 176.870 -0.130 0.000 1.089 21 L CA 0.100 54.634 54.840 -0.509 0.000 0.833 21 L CB -0.122 41.422 42.059 -0.859 0.000 1.170 21 L HN 0.478 nan 8.230 nan 0.000 0.442 22 L N 6.196 127.408 121.223 -0.019 0.000 2.346 22 L HA 0.548 4.889 4.340 0.002 0.000 0.274 22 L C -0.766 176.274 176.870 0.283 0.000 1.007 22 L CA -0.742 54.193 54.840 0.159 0.000 0.818 22 L CB 1.825 44.034 42.059 0.250 0.000 1.284 22 L HN 0.515 nan 8.230 nan 0.000 0.424 23 L N 2.472 123.783 121.223 0.147 0.000 2.329 23 L HA 0.484 4.825 4.340 0.002 0.000 0.279 23 L C -0.299 176.484 176.870 -0.145 0.000 1.014 23 L CA -0.501 54.318 54.840 -0.035 0.000 0.814 23 L CB 1.835 43.611 42.059 -0.471 0.000 1.257 23 L HN 0.598 nan 8.230 nan 0.000 0.424 24 Q N 2.210 121.685 119.800 -0.542 0.000 2.303 24 Q HA 0.508 4.849 4.340 0.002 0.000 0.257 24 Q C -0.314 175.450 176.000 -0.393 0.000 0.941 24 Q CA -0.645 54.544 55.803 -1.024 0.000 0.931 24 Q CB 1.726 29.418 28.738 -1.742 0.000 1.215 24 Q HN 0.775 nan 8.270 nan 0.000 0.437 25 A N 2.642 125.196 122.820 -0.443 0.000 2.531 25 A HA 0.058 4.379 4.320 0.002 0.000 0.236 25 A C 0.995 178.245 177.584 -0.555 0.000 1.062 25 A CA 0.458 52.020 52.037 -0.791 0.000 0.760 25 A CB 0.270 18.468 19.000 -1.337 0.000 0.995 25 A HN 0.952 nan 8.150 nan 0.000 0.501 26 S N 0.821 116.217 115.700 -0.505 0.000 2.562 26 S HA 0.106 4.577 4.470 0.002 0.000 0.221 26 S C 0.170 174.726 174.600 -0.075 0.000 0.975 26 S CA 0.541 58.666 58.200 -0.125 0.000 0.918 26 S CB -0.602 62.572 63.200 -0.042 0.000 0.772 26 S HN 0.834 nan 8.310 nan 0.000 0.531 27 Y N -0.463 119.679 120.300 -0.264 0.000 2.377 27 Y HA 0.809 5.360 4.550 0.002 0.000 0.339 27 Y C -3.199 172.271 175.900 -0.716 0.000 1.011 27 Y CA -4.093 53.787 58.100 -0.366 0.000 1.093 27 Y CB -0.017 38.313 38.460 -0.217 0.000 1.201 27 Y HN -0.177 nan 8.280 nan 0.000 0.455 28 P HA -0.025 nan 4.420 nan 0.000 0.263 28 P C -1.962 175.241 177.300 -0.161 0.000 1.175 28 P CA -0.689 62.116 63.100 -0.492 0.000 0.761 28 P CB 0.312 31.920 31.700 -0.153 0.000 0.794 29 P HA 0.026 nan 4.420 nan 0.000 0.256 29 P C -0.322 176.940 177.300 -0.063 0.000 1.384 29 P CA 0.090 63.142 63.100 -0.079 0.000 0.879 29 P CB -0.368 31.338 31.700 0.009 0.000 1.403 30 H N -3.395 115.575 119.070 -0.167 0.000 2.791 30 H HA -0.218 4.339 4.556 0.002 0.000 0.302 30 H C 0.800 175.978 175.328 -0.249 0.000 1.198 30 H CA 0.966 56.848 56.048 -0.276 0.000 1.145 30 H CB -2.791 26.857 29.762 -0.191 0.000 1.385 30 H HN 0.568 nan 8.280 nan 0.000 0.409 31 H N -0.943 118.058 119.070 -0.116 0.000 2.757 31 H HA 0.305 4.863 4.556 0.002 0.000 0.370 31 H C 0.225 175.531 175.328 -0.037 0.000 1.172 31 H CA 0.511 56.569 56.048 0.017 0.000 1.426 31 H CB 0.539 30.328 29.762 0.046 0.000 1.438 31 H HN 0.330 nan 8.280 nan 0.000 0.612 32 W N 1.243 122.545 121.300 0.003 0.000 2.433 32 W HA 0.513 5.175 4.660 0.002 0.000 0.315 32 W C 0.226 176.746 176.519 0.003 0.000 1.087 32 W CA 0.497 57.847 57.345 0.010 0.000 1.205 32 W CB 1.789 31.249 29.460 -0.001 0.000 1.288 32 W HN 1.117 nan 8.180 nan 0.000 0.504 33 T N 0.618 115.300 114.554 0.214 0.000 2.843 33 T HA 0.609 4.960 4.350 0.002 0.000 0.302 33 T C -2.938 171.817 174.700 0.091 0.000 1.232 33 T CA -2.593 59.588 62.100 0.135 0.000 1.009 33 T CB 1.890 70.850 68.868 0.153 0.000 1.254 33 T HN -0.068 nan 8.240 nan 0.000 0.504 34 P HA 0.358 nan 4.420 nan 0.000 0.273 34 P C -2.695 174.659 177.300 0.090 0.000 1.250 34 P CA -1.306 61.835 63.100 0.068 0.000 0.793 34 P CB -0.841 30.905 31.700 0.075 0.000 1.011 35 P HA 0.175 nan 4.420 nan 0.000 0.268 35 P C -0.716 176.627 177.300 0.072 0.000 1.204 35 P CA 0.449 63.533 63.100 -0.026 0.000 0.768 35 P CB 0.043 31.700 31.700 -0.072 0.000 0.842 36 K N 1.060 121.485 120.400 0.042 0.000 2.685 36 K HA 0.839 5.161 4.320 0.002 0.000 0.290 36 K C -1.061 175.525 176.600 -0.023 0.000 1.018 36 K CA -0.947 55.341 56.287 0.001 0.000 0.860 36 K CB 0.637 33.124 32.500 -0.021 0.000 1.498 36 K HN 0.570 nan 8.250 nan 0.000 0.390 37 G N -0.219 108.534 108.800 -0.079 0.000 2.488 37 G HA2 0.339 4.300 3.960 0.002 0.000 0.301 37 G HA3 0.339 4.300 3.960 0.002 0.000 0.301 37 G C -1.555 173.269 174.900 -0.127 0.000 1.339 37 G CA -0.940 44.093 45.100 -0.111 0.000 0.803 37 G HN 0.598 nan 8.290 nan 0.000 0.482 38 H N -0.546 118.518 119.070 -0.010 0.000 2.790 38 H HA 0.248 4.805 4.556 0.002 0.000 0.358 38 H C 0.362 175.685 175.328 -0.007 0.000 1.103 38 H CA 0.198 56.238 56.048 -0.013 0.000 1.426 38 H CB 1.523 31.276 29.762 -0.014 0.000 1.424 38 H HN 0.175 nan 8.280 nan 0.000 0.599 39 V N 4.873 124.871 119.914 0.140 0.000 2.470 39 V HA -0.048 4.073 4.120 0.002 0.000 0.276 39 V C 0.602 176.738 176.094 0.071 0.000 1.040 39 V CA -0.153 62.197 62.300 0.085 0.000 1.008 39 V CB 0.496 32.363 31.823 0.073 0.000 0.990 39 V HN 0.663 nan 8.190 nan 0.000 0.477 40 D N 6.189 126.618 120.400 0.049 0.000 2.329 40 D HA 0.312 4.953 4.640 0.002 0.000 0.246 40 D C -2.337 173.975 176.300 0.019 0.000 1.111 40 D CA -1.538 52.478 54.000 0.028 0.000 0.941 40 D CB 0.759 41.572 40.800 0.022 0.000 1.169 40 D HN 0.304 nan 8.370 nan 0.000 0.441 41 P HA 0.086 nan 4.420 nan 0.000 0.261 41 P C 0.829 178.135 177.300 0.011 0.000 1.173 41 P CA 0.783 63.886 63.100 0.006 0.000 0.760 41 P CB 0.429 32.128 31.700 -0.002 0.000 0.783 42 G N 1.793 110.602 108.800 0.015 0.000 2.217 42 G HA2 -0.229 3.733 3.960 0.002 0.000 0.246 42 G HA3 -0.229 3.733 3.960 0.002 0.000 0.246 42 G C 0.139 175.054 174.900 0.026 0.000 0.990 42 G CA -0.222 44.889 45.100 0.017 0.000 0.627 42 G HN 0.548 nan 8.290 nan 0.000 0.522 43 E N 1.138 121.357 120.200 0.031 0.000 2.250 43 E HA 0.505 4.856 4.350 0.002 0.000 0.265 43 E C -0.240 176.396 176.600 0.060 0.000 1.033 43 E CA -0.174 56.252 56.400 0.044 0.000 0.888 43 E CB 0.893 30.617 29.700 0.040 0.000 1.151 43 E HN 0.467 nan 8.360 nan 0.000 0.412 44 D N -0.370 120.081 120.400 0.085 0.000 2.506 44 D HA 0.090 4.732 4.640 0.002 0.000 0.254 44 D C 0.401 176.794 176.300 0.156 0.000 1.089 44 D CA -0.498 53.571 54.000 0.115 0.000 1.050 44 D CB 0.458 41.334 40.800 0.127 0.000 1.221 44 D HN 0.321 nan 8.370 nan 0.000 0.589 45 E N -0.793 119.536 120.200 0.215 0.000 2.077 45 E HA -0.126 4.225 4.350 0.002 0.000 0.193 45 E C 1.426 178.268 176.600 0.403 0.000 0.989 45 E CA 0.948 57.522 56.400 0.291 0.000 0.800 45 E CB -0.064 29.820 29.700 0.307 0.000 0.746 45 E HN 0.542 nan 8.360 nan 0.000 0.452 46 W N 1.794 123.180 121.300 0.143 0.000 2.333 46 W HA -0.269 4.393 4.660 0.004 0.000 0.316 46 W C 1.785 178.214 176.519 -0.149 0.000 1.215 46 W CA 1.641 58.839 57.345 -0.245 0.000 1.278 46 W CB -0.088 29.159 29.460 -0.356 0.000 1.154 46 W HN 0.135 nan 8.180 nan 0.000 0.486 47 Q N 0.205 120.029 119.800 0.039 0.000 2.084 47 Q HA -0.171 4.171 4.340 0.002 0.000 0.202 47 Q C 2.527 178.471 176.000 -0.093 0.000 0.978 47 Q CA 2.041 57.801 55.803 -0.071 0.000 0.844 47 Q CB -0.648 28.106 28.738 0.027 0.000 0.898 47 Q HN 0.281 nan 8.270 nan 0.000 0.426 48 A N 1.187 123.998 122.820 -0.015 0.000 1.877 48 A HA -0.141 4.180 4.320 0.002 0.000 0.216 48 A C 2.331 179.886 177.584 -0.048 0.000 1.186 48 A CA 1.620 53.651 52.037 -0.011 0.000 0.620 48 A CB -0.909 18.111 19.000 0.034 0.000 0.822 48 A HN 0.403 nan 8.150 nan 0.000 0.443 49 A N -0.126 122.668 122.820 -0.043 0.000 1.908 49 A HA -0.116 4.205 4.320 0.002 0.000 0.218 49 A C 2.131 179.616 177.584 -0.167 0.000 1.181 49 A CA 1.653 53.658 52.037 -0.052 0.000 0.627 49 A CB -0.602 18.437 19.000 0.066 0.000 0.818 49 A HN 0.517 nan 8.150 nan 0.000 0.445 50 I N -1.318 119.063 120.570 -0.315 0.000 2.286 50 I HA -0.194 3.977 4.170 0.002 0.000 0.245 50 I C 2.712 178.712 176.117 -0.194 0.000 1.104 50 I CA 1.483 62.582 61.300 -0.336 0.000 1.397 50 I CB -0.310 37.392 38.000 -0.496 0.000 1.072 50 I HN 0.385 nan 8.210 nan 0.000 0.417 51 R N 1.076 121.487 120.500 -0.148 0.000 2.066 51 R HA -0.163 4.178 4.340 0.002 0.000 0.232 51 R C 2.133 178.392 176.300 -0.068 0.000 1.131 51 R CA 1.383 57.429 56.100 -0.091 0.000 0.955 51 R CB -0.053 30.212 30.300 -0.060 0.000 0.851 51 R HN 0.258 nan 8.270 nan 0.000 0.432 52 E N -0.068 120.096 120.200 -0.059 0.000 2.153 52 E HA -0.132 4.219 4.350 0.002 0.000 0.194 52 E C 1.909 178.475 176.600 -0.056 0.000 0.988 52 E CA 1.618 57.994 56.400 -0.039 0.000 0.811 52 E CB -0.213 29.472 29.700 -0.026 0.000 0.746 52 E HN 0.399 nan 8.360 nan 0.000 0.466 53 T N 1.216 115.725 114.554 -0.075 0.000 2.746 53 T HA -0.157 4.194 4.350 0.002 0.000 0.267 53 T C 1.918 176.559 174.700 -0.097 0.000 1.039 53 T CA 1.744 63.791 62.100 -0.087 0.000 1.142 53 T CB -0.038 68.774 68.868 -0.094 0.000 0.866 53 T HN 0.017 nan 8.240 nan 0.000 0.444 54 K N 1.427 121.772 120.400 -0.092 0.000 2.025 54 K HA -0.037 4.284 4.320 0.002 0.000 0.207 54 K C 2.159 178.718 176.600 -0.069 0.000 1.049 54 K CA 1.484 57.722 56.287 -0.082 0.000 0.933 54 K CB -0.219 32.236 32.500 -0.075 0.000 0.714 54 K HN 0.361 nan 8.250 nan 0.000 0.438 55 E N 0.157 120.326 120.200 -0.052 0.000 2.058 55 E HA -0.193 4.158 4.350 0.002 0.000 0.194 55 E C 1.941 178.517 176.600 -0.040 0.000 0.997 55 E CA 1.655 58.037 56.400 -0.030 0.000 0.801 55 E CB -0.022 29.673 29.700 -0.009 0.000 0.746 55 E HN 0.449 nan 8.360 nan 0.000 0.450 56 E N -0.685 119.477 120.200 -0.062 0.000 2.250 56 E HA 0.036 4.387 4.350 0.002 0.000 0.192 56 E C 1.320 177.816 176.600 -0.174 0.000 0.986 56 E CA 0.647 56.995 56.400 -0.086 0.000 0.849 56 E CB 0.442 30.075 29.700 -0.112 0.000 0.797 56 E HN 0.155 nan 8.360 nan 0.000 0.482 57 A N 0.618 123.325 122.820 -0.188 0.000 2.456 57 A HA 0.095 4.416 4.320 0.002 0.000 0.237 57 A C 0.650 178.095 177.584 -0.233 0.000 1.217 57 A CA -0.134 51.743 52.037 -0.267 0.000 0.962 57 A CB 0.071 18.909 19.000 -0.270 0.000 1.079 57 A HN 0.276 nan 8.150 nan 0.000 0.536 58 N N -0.369 118.239 118.700 -0.153 0.000 2.754 58 N HA -0.144 4.597 4.740 0.002 0.000 0.248 58 N C -1.005 174.443 175.510 -0.103 0.000 1.093 58 N CA 0.507 53.487 53.050 -0.117 0.000 0.699 58 N CB -0.771 37.643 38.487 -0.121 0.000 1.016 58 N HN 0.486 nan 8.380 nan 0.000 0.552 59 I N 1.371 121.881 120.570 -0.101 0.000 2.406 59 I HA 0.228 4.399 4.170 0.002 0.000 0.290 59 I C 0.928 176.996 176.117 -0.081 0.000 0.999 59 I CA -0.587 60.665 61.300 -0.080 0.000 1.124 59 I CB 1.809 39.765 38.000 -0.072 0.000 1.289 59 I HN 0.092 nan 8.210 nan 0.000 0.441 60 T N 1.281 115.792 114.554 -0.071 0.000 2.881 60 T HA 0.275 4.627 4.350 0.002 0.000 0.278 60 T C 0.944 175.589 174.700 -0.092 0.000 0.982 60 T CA -0.698 61.355 62.100 -0.078 0.000 0.989 60 T CB 1.843 70.675 68.868 -0.060 0.000 1.058 60 T HN 0.643 nan 8.240 nan 0.000 0.529 61 K N 0.071 120.407 120.400 -0.108 0.000 2.097 61 K HA -0.155 4.166 4.320 0.002 0.000 0.206 61 K C 1.871 178.419 176.600 -0.086 0.000 1.049 61 K CA 1.558 57.769 56.287 -0.127 0.000 0.933 61 K CB -0.170 32.246 32.500 -0.140 0.000 0.717 61 K HN 0.664 nan 8.250 nan 0.000 0.442 62 E N 0.582 120.745 120.200 -0.062 0.000 2.204 62 E HA -0.160 4.191 4.350 0.002 0.000 0.195 62 E C 1.572 178.146 176.600 -0.043 0.000 0.990 62 E CA 1.084 57.458 56.400 -0.043 0.000 0.821 62 E CB 0.093 29.774 29.700 -0.033 0.000 0.750 62 E HN 0.378 nan 8.360 nan 0.000 0.477 63 Q N -0.456 119.313 119.800 -0.051 0.000 2.451 63 Q HA 0.127 4.468 4.340 0.002 0.000 0.206 63 Q C -0.140 175.824 176.000 -0.061 0.000 0.947 63 Q CA 0.260 56.034 55.803 -0.048 0.000 0.937 63 Q CB 0.342 29.055 28.738 -0.042 0.000 1.025 63 Q HN 0.222 nan 8.270 nan 0.000 0.511 64 L N -0.217 120.960 121.223 -0.075 0.000 2.354 64 L HA 0.414 4.755 4.340 0.002 0.000 0.269 64 L C -0.336 176.473 176.870 -0.101 0.000 1.005 64 L CA -0.670 54.109 54.840 -0.101 0.000 0.819 64 L CB 2.280 44.269 42.059 -0.116 0.000 1.311 64 L HN -0.258 nan 8.230 nan 0.000 0.423 65 T N 3.516 117.988 114.554 -0.138 0.000 2.853 65 T HA 0.503 4.854 4.350 0.002 0.000 0.317 65 T C 0.026 174.536 174.700 -0.317 0.000 1.059 65 T CA -0.236 61.779 62.100 -0.141 0.000 0.954 65 T CB -0.024 68.803 68.868 -0.069 0.000 0.994 65 T HN 0.240 nan 8.240 nan 0.000 0.479 66 I N 4.187 124.643 120.570 -0.189 0.000 2.352 66 I HA 0.172 4.343 4.170 0.002 0.000 0.290 66 I C 0.428 176.478 176.117 -0.112 0.000 1.036 66 I CA -0.774 60.432 61.300 -0.157 0.000 1.336 66 I CB 0.528 38.523 38.000 -0.007 0.000 1.407 66 I HN 0.489 nan 8.210 nan 0.000 0.497 67 H N 7.041 126.168 119.070 0.095 0.000 3.109 67 H HA 0.119 4.676 4.556 0.002 0.000 0.266 67 H C 0.681 176.084 175.328 0.125 0.000 1.334 67 H CA -0.057 56.012 56.048 0.036 0.000 1.456 67 H CB 0.167 29.842 29.762 -0.146 0.000 1.587 67 H HN 0.637 nan 8.280 nan 0.000 0.500 68 E N 1.908 122.254 120.200 0.244 0.000 2.204 68 E HA -0.130 4.221 4.350 0.002 0.000 0.195 68 E C 1.329 178.154 176.600 0.375 0.000 0.990 68 E CA 1.180 57.729 56.400 0.248 0.000 0.821 68 E CB 0.255 29.942 29.700 -0.022 0.000 0.750 68 E HN 0.819 nan 8.360 nan 0.000 0.477 69 D N 0.548 121.092 120.400 0.240 0.000 2.325 69 D HA 0.079 4.721 4.640 0.002 0.000 0.225 69 D C 0.168 176.448 176.300 -0.033 0.000 1.096 69 D CA -0.020 54.091 54.000 0.184 0.000 0.844 69 D CB -0.235 40.669 40.800 0.174 0.000 0.925 69 D HN 0.092 nan 8.370 nan 0.000 0.513 70 C N 2.152 121.336 119.300 -0.192 0.000 2.317 70 C HA 0.714 5.176 4.460 0.002 0.000 0.306 70 C C -0.599 174.157 174.990 -0.391 0.000 1.087 70 C CA -0.560 58.066 59.018 -0.653 0.000 1.529 70 C CB -1.766 25.048 27.740 -1.542 0.000 1.880 70 C HN 0.658 nan 8.230 nan 0.000 0.417 71 H N 0.953 119.871 119.070 -0.253 0.000 2.980 71 H HA 0.949 5.506 4.556 0.002 0.000 0.367 71 H C -0.606 174.731 175.328 0.015 0.000 1.206 71 H CA 0.103 56.017 56.048 -0.224 0.000 1.126 71 H CB 1.219 30.517 29.762 -0.773 0.000 1.838 71 H HN 0.539 nan 8.280 nan 0.000 0.552 72 E N 0.332 120.645 120.200 0.189 0.000 2.390 72 E HA 0.579 4.930 4.350 0.002 0.000 0.280 72 E C -1.410 175.233 176.600 0.071 0.000 0.992 72 E CA -0.764 55.688 56.400 0.085 0.000 0.790 72 E CB 1.808 31.523 29.700 0.024 0.000 1.248 72 E HN 0.839 nan 8.360 nan 0.000 0.447 73 T N 1.942 116.513 114.554 0.029 0.000 2.807 73 T HA 0.656 5.007 4.350 0.002 0.000 0.279 73 T C -0.058 174.653 174.700 0.018 0.000 0.993 73 T CA -0.396 61.710 62.100 0.010 0.000 0.970 73 T CB 0.263 69.120 68.868 -0.018 0.000 0.950 73 T HN 0.477 nan 8.240 nan 0.000 0.441 74 L N 2.272 123.521 121.223 0.043 0.000 2.344 74 L HA 0.841 5.183 4.340 0.002 0.000 0.272 74 L C -0.097 176.783 176.870 0.017 0.000 1.035 74 L CA -1.018 53.845 54.840 0.039 0.000 0.807 74 L CB 0.984 43.102 42.059 0.097 0.000 1.237 74 L HN 0.786 nan 8.230 nan 0.000 0.442 75 F N 0.649 120.606 119.950 0.011 0.000 2.477 75 F HA 0.802 5.331 4.527 0.002 0.000 0.335 75 F C -0.446 175.361 175.800 0.012 0.000 1.130 75 F CA -0.965 57.039 58.000 0.008 0.000 0.948 75 F CB 0.604 39.606 39.000 0.004 0.000 1.154 75 F HN 0.602 nan 8.300 nan 0.000 0.439 76 Y N -0.531 119.778 120.300 0.015 0.000 2.609 76 Y HA 0.832 5.384 4.550 0.002 0.000 0.342 76 Y C -0.294 175.617 175.900 0.019 0.000 1.058 76 Y CA -1.110 57.001 58.100 0.018 0.000 1.055 76 Y CB 0.587 39.063 38.460 0.025 0.000 1.292 76 Y HN 1.712 nan 8.280 nan 0.000 0.476 77 E N 0.900 121.111 120.200 0.019 0.000 2.081 77 E HA 0.740 5.091 4.350 0.002 0.000 0.281 77 E C -0.243 176.371 176.600 0.024 0.000 0.986 77 E CA -0.207 56.204 56.400 0.019 0.000 0.796 77 E CB 0.737 30.446 29.700 0.015 0.000 1.085 77 E HN 2.302 nan 8.360 nan 0.000 0.398 83 K N 0.875 121.291 120.400 0.028 0.000 2.502 83 K HA 0.711 5.033 4.320 0.002 0.000 0.257 83 K C -0.814 175.793 176.600 0.011 0.000 0.938 83 K CA -0.395 55.911 56.287 0.032 0.000 0.819 83 K CB 1.882 34.407 32.500 0.040 0.000 1.333 83 K HN 0.581 nan 8.250 nan 0.000 0.434 84 S N 1.195 116.897 115.700 0.003 0.000 2.472 84 S HA 0.634 5.105 4.470 0.002 0.000 0.303 84 S C -0.798 173.768 174.600 -0.055 0.000 1.099 84 S CA -0.688 57.502 58.200 -0.017 0.000 1.077 84 S CB 1.642 64.835 63.200 -0.011 0.000 1.031 84 S HN 0.254 nan 8.310 nan 0.000 0.487 85 V N 2.943 122.806 119.914 -0.086 0.000 2.409 85 V HA 0.479 4.600 4.120 0.002 0.000 0.290 85 V C -0.127 175.806 176.094 -0.268 0.000 1.017 85 V CA -0.734 61.435 62.300 -0.217 0.000 0.841 85 V CB 1.319 32.979 31.823 -0.271 0.000 1.003 85 V HN 1.002 nan 8.190 nan 0.000 0.426 86 K N 4.390 124.623 120.400 -0.279 0.000 2.227 86 K HA 0.547 4.868 4.320 0.002 0.000 0.280 86 K C -1.609 174.798 176.600 -0.322 0.000 1.041 86 K CA -0.356 55.775 56.287 -0.260 0.000 0.905 86 K CB 0.737 33.077 32.500 -0.266 0.000 1.068 86 K HN 0.607 nan 8.250 nan 0.000 0.470 87 Y N 2.764 123.025 120.300 -0.064 0.000 2.429 87 Y HA 0.379 4.930 4.550 0.002 0.000 0.342 87 Y C -0.350 175.639 175.900 0.147 0.000 1.004 87 Y CA -0.755 57.419 58.100 0.123 0.000 1.075 87 Y CB 1.283 39.853 38.460 0.182 0.000 1.214 87 Y HN 0.450 nan 8.280 nan 0.000 0.455 88 W N 3.851 125.396 121.300 0.409 0.000 2.627 88 W HA 0.424 5.085 4.660 0.002 0.000 0.339 88 W C -0.857 175.762 176.519 0.167 0.000 1.058 88 W CA -1.007 56.491 57.345 0.256 0.000 1.223 88 W CB 1.994 31.596 29.460 0.237 0.000 1.389 88 W HN 0.296 nan 8.180 nan 0.000 0.541 89 L N 2.687 123.952 121.223 0.070 0.000 2.371 89 L HA 0.614 4.955 4.340 0.002 0.000 0.272 89 L C -0.278 176.715 176.870 0.204 0.000 1.124 89 L CA 0.240 55.118 54.840 0.063 0.000 0.816 89 L CB 0.697 42.540 42.059 -0.360 0.000 1.129 89 L HN 0.380 nan 8.230 nan 0.000 0.448 90 A N 5.052 128.030 122.820 0.263 0.000 2.459 90 A HA 0.490 4.812 4.320 0.002 0.000 0.296 90 A C -1.150 176.355 177.584 -0.132 0.000 1.039 90 A CA -0.806 51.232 52.037 0.002 0.000 0.698 90 A CB 0.984 19.980 19.000 -0.006 0.000 1.261 90 A HN 0.651 nan 8.150 nan 0.000 0.405 91 K N 2.369 122.528 120.400 -0.401 0.000 2.234 91 K HA 0.480 4.801 4.320 0.002 0.000 0.277 91 K C -1.030 175.355 176.600 -0.358 0.000 1.038 91 K CA -0.641 55.206 56.287 -0.733 0.000 0.888 91 K CB 0.770 32.955 32.500 -0.525 0.000 1.091 91 K HN 0.645 nan 8.250 nan 0.000 0.467 92 L N 5.974 127.024 121.223 -0.288 0.000 2.325 92 L HA 0.165 4.507 4.340 0.002 0.000 0.284 92 L C 0.574 177.354 176.870 -0.149 0.000 1.089 92 L CA 0.257 55.023 54.840 -0.125 0.000 0.836 92 L CB 0.341 42.413 42.059 0.022 0.000 1.184 92 L HN 0.709 nan 8.230 nan 0.000 0.444 93 N N 2.983 121.618 118.700 -0.107 0.000 2.171 93 N HA -0.015 4.727 4.740 0.002 0.000 0.184 93 N C -0.050 175.416 175.510 -0.074 0.000 1.021 93 N CA 0.867 53.868 53.050 -0.081 0.000 0.854 93 N CB 0.044 38.502 38.487 -0.048 0.000 0.994 93 N HN 0.629 nan 8.380 nan 0.000 0.426 94 N N 0.240 118.900 118.700 -0.067 0.000 2.469 94 N HA 0.388 5.129 4.740 0.002 0.000 0.286 94 N C -2.694 172.777 175.510 -0.065 0.000 1.275 94 N CA -1.224 51.791 53.050 -0.059 0.000 0.790 94 N CB 0.814 39.278 38.487 -0.038 0.000 1.446 94 N HN -0.172 nan 8.380 nan 0.000 0.501 95 P HA -0.023 nan 4.420 nan 0.000 0.263 95 P C -0.437 176.853 177.300 -0.016 0.000 1.175 95 P CA 0.437 63.508 63.100 -0.048 0.000 0.761 95 P CB 0.363 32.045 31.700 -0.030 0.000 0.794 96 D N 1.291 121.699 120.400 0.012 0.000 2.437 96 D HA 0.209 4.850 4.640 0.002 0.000 0.259 96 D C -0.646 175.685 176.300 0.052 0.000 1.118 96 D CA -0.358 53.669 54.000 0.046 0.000 1.017 96 D CB 1.330 42.207 40.800 0.128 0.000 1.120 96 D HN 0.157 nan 8.370 nan 0.000 0.541 97 D N 0.510 120.924 120.400 0.023 0.000 2.879 97 D HA 0.155 4.796 4.640 0.002 0.000 0.351 97 D C -0.799 175.462 176.300 -0.065 0.000 1.239 97 D CA -0.524 53.484 54.000 0.014 0.000 0.771 97 D CB 0.277 41.082 40.800 0.009 0.000 1.176 97 D HN 0.136 nan 8.370 nan 0.000 0.496 98 V N 1.801 121.634 119.914 -0.134 0.000 2.644 98 V HA 0.040 4.161 4.120 0.002 0.000 0.305 98 V C 0.414 176.193 176.094 -0.525 0.000 1.053 98 V CA 0.842 62.884 62.300 -0.431 0.000 1.186 98 V CB 0.746 32.085 31.823 -0.805 0.000 0.895 98 V HN 0.360 nan 8.190 nan 0.000 0.490 99 Q N 4.177 123.719 119.800 -0.431 0.000 2.345 99 Q HA 0.609 4.950 4.340 0.002 0.000 0.275 99 Q C -1.337 174.527 176.000 -0.227 0.000 1.063 99 Q CA -0.809 54.838 55.803 -0.260 0.000 0.819 99 Q CB 2.738 31.419 28.738 -0.094 0.000 1.356 99 Q HN 0.573 nan 8.270 nan 0.000 0.418 100 L N 0.886 122.053 121.223 -0.093 0.000 2.352 100 L HA 0.592 4.933 4.340 0.002 0.000 0.269 100 L C 0.473 177.358 176.870 0.025 0.000 1.034 100 L CA -0.607 54.217 54.840 -0.027 0.000 0.806 100 L CB 1.552 43.665 42.059 0.089 0.000 1.244 100 L HN 0.731 nan 8.230 nan 0.000 0.447 101 S N -1.210 114.511 115.700 0.035 0.000 2.719 101 S HA 0.164 4.635 4.470 0.002 0.000 0.285 101 S C 1.114 175.742 174.600 0.047 0.000 1.137 101 S CA -0.506 57.724 58.200 0.050 0.000 1.012 101 S CB 0.654 63.855 63.200 0.002 0.000 1.134 101 S HN 0.814 nan 8.310 nan 0.000 0.544 102 H N -0.416 118.688 119.070 0.056 0.000 2.543 102 H HA 0.058 4.615 4.556 0.002 0.000 0.286 102 H C 1.034 176.384 175.328 0.036 0.000 1.037 102 H CA 1.509 57.583 56.048 0.044 0.000 1.250 102 H CB -0.431 29.349 29.762 0.031 0.000 1.373 102 H HN 0.783 nan 8.280 nan 0.000 0.580 103 E N 0.361 120.256 120.200 -0.508 0.000 2.427 103 E HA 0.004 4.356 4.350 0.002 0.000 0.196 103 E C -0.046 176.165 176.600 -0.648 0.000 1.028 103 E CA 0.280 56.424 56.400 -0.427 0.000 0.864 103 E CB 0.229 29.705 29.700 -0.375 0.000 0.813 103 E HN 0.638 nan 8.360 nan 0.000 0.514 104 H N -0.680 118.330 119.070 -0.099 0.000 2.895 104 H HA 0.142 4.699 4.556 0.002 0.000 0.373 104 H C 0.249 175.540 175.328 -0.062 0.000 1.174 104 H CA -0.335 55.640 56.048 -0.122 0.000 1.144 104 H CB 1.580 31.269 29.762 -0.123 0.000 1.793 104 H HN 0.044 nan 8.280 nan 0.000 0.551 105 Q N 0.672 120.470 119.800 -0.003 0.000 2.246 105 Q HA 0.211 4.552 4.340 0.002 0.000 0.222 105 Q C -0.079 175.927 176.000 0.009 0.000 0.851 105 Q CA -0.033 55.769 55.803 -0.002 0.000 0.945 105 Q CB 1.112 29.820 28.738 -0.051 0.000 1.122 105 Q HN 0.369 nan 8.270 nan 0.000 0.508 106 N N -0.341 118.357 118.700 -0.003 0.000 3.227 106 N HA 0.449 5.190 4.740 0.002 0.000 0.241 106 N C -2.204 173.409 175.510 0.172 0.000 1.480 106 N CA -0.504 52.572 53.050 0.043 0.000 0.886 106 N CB 1.082 39.532 38.487 -0.061 0.000 1.406 106 N HN 0.267 nan 8.380 nan 0.000 0.514 107 W N 0.496 121.836 121.300 0.067 0.000 2.988 107 W HA 0.766 5.428 4.660 0.002 0.000 0.355 107 W C -1.714 174.951 176.519 0.244 0.000 1.233 107 W CA -0.695 56.738 57.345 0.146 0.000 1.176 107 W CB 0.925 30.354 29.460 -0.051 0.000 1.477 107 W HN 0.626 nan 8.180 nan 0.000 0.582 108 K N 0.965 121.552 120.400 0.313 0.000 2.578 108 K HA 0.329 4.651 4.320 0.002 0.000 0.269 108 K C -2.182 174.439 176.600 0.036 0.000 0.941 108 K CA -0.582 55.758 56.287 0.088 0.000 0.847 108 K CB 1.470 33.964 32.500 -0.011 0.000 1.397 108 K HN 0.652 nan 8.250 nan 0.000 0.422 109 W N 3.533 124.943 121.300 0.182 0.000 2.332 109 W HA 0.397 5.059 4.660 0.002 0.000 0.306 109 W C -0.554 176.025 176.519 0.100 0.000 1.149 109 W CA -0.392 57.051 57.345 0.163 0.000 1.271 109 W CB 1.162 30.707 29.460 0.142 0.000 1.243 109 W HN 0.300 nan 8.180 nan 0.000 0.459 110 C N 3.319 122.814 119.300 0.325 0.000 2.369 110 C HA 0.350 4.811 4.460 0.002 0.000 0.322 110 C C 0.447 175.609 174.990 0.287 0.000 1.258 110 C CA -1.172 57.975 59.018 0.216 0.000 1.487 110 C CB 0.451 28.259 27.740 0.113 0.000 2.165 110 C HN 0.593 nan 8.230 nan 0.000 0.483 111 E N 0.833 121.152 120.200 0.199 0.000 2.422 111 E HA 0.010 4.361 4.350 0.002 0.000 0.260 111 E C 0.973 177.728 176.600 0.259 0.000 1.108 111 E CA -0.332 56.189 56.400 0.202 0.000 0.943 111 E CB 0.506 30.276 29.700 0.117 0.000 0.961 111 E HN 0.622 nan 8.360 nan 0.000 0.443 112 L N 2.651 124.069 121.223 0.324 0.000 1.991 112 L HA -0.303 4.038 4.340 0.002 0.000 0.221 112 L C 1.863 178.778 176.870 0.076 0.000 1.079 112 L CA 2.022 57.016 54.840 0.256 0.000 0.778 112 L CB -0.387 41.811 42.059 0.231 0.000 0.893 112 L HN 0.551 nan 8.230 nan 0.000 0.437 113 E N -0.687 119.547 120.200 0.057 0.000 2.150 113 E HA -0.217 4.134 4.350 0.002 0.000 0.193 113 E C 1.958 178.550 176.600 -0.015 0.000 0.985 113 E CA 1.299 57.703 56.400 0.008 0.000 0.814 113 E CB -0.402 29.303 29.700 0.009 0.000 0.752 113 E HN 0.661 nan 8.360 nan 0.000 0.466 114 D N 0.479 120.880 120.400 0.001 0.000 2.117 114 D HA -0.048 4.594 4.640 0.002 0.000 0.198 114 D C 1.856 178.113 176.300 -0.073 0.000 0.982 114 D CA 1.431 55.408 54.000 -0.037 0.000 0.828 114 D CB -0.009 40.781 40.800 -0.017 0.000 0.967 114 D HN 0.089 nan 8.370 nan 0.000 0.464 115 A N 0.372 123.176 122.820 -0.027 0.000 1.908 115 A HA -0.136 4.186 4.320 0.002 0.000 0.218 115 A C 2.464 179.974 177.584 -0.124 0.000 1.181 115 A CA 1.284 53.282 52.037 -0.065 0.000 0.627 115 A CB -0.824 18.162 19.000 -0.023 0.000 0.818 115 A HN 0.365 nan 8.150 nan 0.000 0.445 116 I N -0.108 120.391 120.570 -0.118 0.000 2.179 116 I HA -0.271 3.900 4.170 0.002 0.000 0.242 116 I C 3.126 179.183 176.117 -0.100 0.000 1.088 116 I CA 1.795 63.023 61.300 -0.120 0.000 1.357 116 I CB -0.500 37.438 38.000 -0.103 0.000 1.051 116 I HN 0.454 nan 8.210 nan 0.000 0.409 117 K N 1.229 121.573 120.400 -0.093 0.000 2.026 117 K HA -0.143 4.178 4.320 0.002 0.000 0.208 117 K C 1.812 178.338 176.600 -0.122 0.000 1.048 117 K CA 1.835 58.066 56.287 -0.092 0.000 0.929 117 K CB -1.255 31.194 32.500 -0.085 0.000 0.713 117 K HN 0.365 nan 8.250 nan 0.000 0.439 118 I N 0.405 120.860 120.570 -0.192 0.000 2.286 118 I HA -0.131 4.040 4.170 0.002 0.000 0.245 118 I C 2.959 178.973 176.117 -0.171 0.000 1.104 118 I CA 0.983 62.091 61.300 -0.321 0.000 1.397 118 I CB -0.144 37.501 38.000 -0.591 0.000 1.072 118 I HN 0.380 nan 8.210 nan 0.000 0.417 119 A N -0.127 122.635 122.820 -0.096 0.000 2.015 119 A HA -0.236 4.086 4.320 0.002 0.000 0.219 119 A C 1.223 178.811 177.584 0.007 0.000 1.163 119 A CA 1.271 53.306 52.037 -0.004 0.000 0.646 119 A CB -0.493 18.474 19.000 -0.055 0.000 0.806 119 A HN 0.553 nan 8.150 nan 0.000 0.448 120 D N -3.814 116.571 120.400 -0.026 0.000 2.702 120 D HA -0.230 4.412 4.640 0.002 0.000 0.233 120 D C -0.325 175.973 176.300 -0.003 0.000 1.164 120 D CA 1.663 55.656 54.000 -0.011 0.000 0.638 120 D CB -2.044 38.764 40.800 0.014 0.000 1.041 120 D HN 1.111 nan 8.370 nan 0.000 0.422 121 Y N -1.897 118.391 120.300 -0.021 0.000 2.315 121 Y HA 0.720 5.272 4.550 0.002 0.000 0.324 121 Y C 1.086 176.960 175.900 -0.043 0.000 1.062 121 Y CA -0.391 57.697 58.100 -0.019 0.000 1.159 121 Y CB 0.613 39.069 38.460 -0.007 0.000 1.145 121 Y HN 0.293 nan 8.280 nan 0.000 0.442 122 A N 0.852 123.650 122.820 -0.037 0.000 1.896 122 A HA -0.192 4.130 4.320 0.002 0.000 0.220 122 A C 1.846 179.391 177.584 -0.065 0.000 1.206 122 A CA 2.329 54.338 52.037 -0.047 0.000 0.647 122 A CB -0.359 18.621 19.000 -0.034 0.000 0.828 122 A HN 0.846 nan 8.150 nan 0.000 0.455 123 E N -1.077 119.089 120.200 -0.057 0.000 2.085 123 E HA -0.240 4.112 4.350 0.002 0.000 0.194 123 E C 1.904 178.433 176.600 -0.118 0.000 0.994 123 E CA 1.661 58.018 56.400 -0.071 0.000 0.801 123 E CB -0.587 29.086 29.700 -0.045 0.000 0.743 123 E HN 0.670 nan 8.360 nan 0.000 0.453 124 M N 0.874 120.402 119.600 -0.120 0.000 2.117 124 M HA -0.011 4.470 4.480 0.002 0.000 0.262 124 M C 2.104 178.264 176.300 -0.233 0.000 1.065 124 M CA 2.059 57.243 55.300 -0.194 0.000 1.114 124 M CB -0.925 31.581 32.600 -0.157 0.000 1.361 124 M HN 0.077 nan 8.290 nan 0.000 0.408 125 G N -1.153 107.546 108.800 -0.170 0.000 2.440 125 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 125 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 125 G C 1.555 176.349 174.900 -0.176 0.000 1.154 125 G CA 1.187 46.187 45.100 -0.167 0.000 0.767 125 G HN 0.549 nan 8.290 nan 0.000 0.552 126 S N 0.081 115.689 115.700 -0.153 0.000 2.368 126 S HA -0.057 4.414 4.470 0.002 0.000 0.225 126 S C 2.182 176.658 174.600 -0.206 0.000 1.030 126 S CA 1.060 59.176 58.200 -0.141 0.000 0.999 126 S CB -0.259 62.877 63.200 -0.106 0.000 0.844 126 S HN 0.369 nan 8.310 nan 0.000 0.459 127 L N 1.408 122.454 121.223 -0.295 0.000 2.017 127 L HA -0.074 4.267 4.340 0.002 0.000 0.208 127 L C 2.029 178.528 176.870 -0.618 0.000 1.073 127 L CA 1.382 55.920 54.840 -0.503 0.000 0.745 127 L CB -0.284 41.427 42.059 -0.579 0.000 0.894 127 L HN 0.282 nan 8.230 nan 0.000 0.432 128 L N -0.602 120.320 121.223 -0.502 0.000 2.046 128 L HA -0.214 4.127 4.340 0.002 0.000 0.208 128 L C 2.848 179.567 176.870 -0.252 0.000 1.077 128 L CA 1.300 55.847 54.840 -0.489 0.000 0.747 128 L CB -0.564 41.159 42.059 -0.561 0.000 0.896 128 L HN 0.253 nan 8.230 nan 0.000 0.432 129 R N 0.365 120.759 120.500 -0.177 0.000 2.081 129 R HA -0.175 4.166 4.340 0.002 0.000 0.235 129 R C 2.715 179.020 176.300 0.009 0.000 1.131 129 R CA 1.784 57.847 56.100 -0.062 0.000 0.960 129 R CB -0.474 29.791 30.300 -0.058 0.000 0.856 129 R HN 0.349 nan 8.270 nan 0.000 0.436 130 K N 0.980 121.370 120.400 -0.018 0.000 2.026 130 K HA -0.112 4.209 4.320 0.002 0.000 0.208 130 K C 1.822 178.594 176.600 0.287 0.000 1.048 130 K CA 1.640 57.981 56.287 0.090 0.000 0.929 130 K CB -1.174 31.347 32.500 0.036 0.000 0.713 130 K HN 0.219 nan 8.250 nan 0.000 0.439 131 F N 1.300 121.250 119.950 -0.000 0.000 2.171 131 F HA -0.187 4.341 4.527 0.002 0.000 0.300 131 F C 2.830 178.714 175.800 0.141 0.000 1.090 131 F CA 0.852 58.883 58.000 0.052 0.000 1.293 131 F CB 0.126 39.139 39.000 0.022 0.000 1.013 131 F HN 0.162 nan 8.300 nan 0.000 0.486 132 S N 0.214 116.103 115.700 0.316 0.000 2.382 132 S HA -0.174 4.297 4.470 0.002 0.000 0.228 132 S C 2.202 176.902 174.600 0.166 0.000 1.027 132 S CA 0.954 59.303 58.200 0.249 0.000 0.991 132 S CB -0.426 62.909 63.200 0.226 0.000 0.823 132 S HN 0.387 nan 8.310 nan 0.000 0.469 133 A N 0.830 123.746 122.820 0.161 0.000 1.930 133 A HA -0.045 4.276 4.320 0.002 0.000 0.217 133 A C 1.868 179.529 177.584 0.129 0.000 1.175 133 A CA 1.251 53.359 52.037 0.118 0.000 0.627 133 A CB -0.821 18.242 19.000 0.105 0.000 0.815 133 A HN 0.521 nan 8.150 nan 0.000 0.443 134 F N 0.567 120.538 119.950 0.036 0.000 2.095 134 F HA -0.165 4.363 4.527 0.002 0.000 0.298 134 F C 1.891 177.677 175.800 -0.024 0.000 1.104 134 F CA 1.810 59.804 58.000 -0.010 0.000 1.232 134 F CB -0.220 38.738 39.000 -0.070 0.000 0.987 134 F HN 0.143 nan 8.300 nan 0.000 0.475 135 L N -0.013 121.263 121.223 0.089 0.000 2.083 135 L HA -0.204 4.137 4.340 0.002 0.000 0.209 135 L C 2.780 179.636 176.870 -0.024 0.000 1.083 135 L CA 1.123 55.947 54.840 -0.028 0.000 0.752 135 L CB -1.087 40.922 42.059 -0.085 0.000 0.899 135 L HN 0.284 nan 8.230 nan 0.000 0.433 136 A N -0.223 122.592 122.820 -0.008 0.000 2.019 136 A HA -0.112 4.209 4.320 0.002 0.000 0.219 136 A C 2.097 179.656 177.584 -0.042 0.000 1.164 136 A CA 1.720 53.751 52.037 -0.010 0.000 0.644 136 A CB -0.729 18.276 19.000 0.008 0.000 0.805 136 A HN 0.473 nan 8.150 nan 0.000 0.449 137 G N -2.554 106.193 108.800 -0.088 0.000 3.159 137 G HA2 0.394 4.356 3.960 0.002 0.000 0.232 137 G HA3 0.394 4.356 3.960 0.002 0.000 0.232 137 G C 0.158 174.966 174.900 -0.154 0.000 1.116 137 G CA -0.065 44.968 45.100 -0.113 0.000 0.767 137 G HN 0.384 nan 8.290 nan 0.000 0.547 138 F N 0.000 119.736 119.950 -0.356 0.000 2.286 138 F HA 0.000 4.528 4.527 0.002 0.000 0.279 138 F CA 0.000 57.770 58.000 -0.383 0.000 1.383 138 F CB 0.000 38.585 39.000 -0.692 0.000 1.145 138 F HN 0.000 nan 8.300 nan 0.000 0.574