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 3lz7_1_B DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINLLE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.707 176.870 -0.272 0.000 1.165 2 L CA 0.000 54.563 54.840 -0.461 0.000 0.813 2 L CB 0.000 41.524 42.059 -0.891 0.000 0.961 3 W N 3.061 124.424 121.300 0.105 0.000 2.210 3 W HA 0.349 5.010 4.660 0.002 0.000 0.330 3 W C 1.215 177.785 176.519 0.086 0.000 1.334 3 W CA -0.404 57.017 57.345 0.128 0.000 1.227 3 W CB 0.437 30.016 29.460 0.197 0.000 1.178 3 W HN -0.062 nan 8.180 nan 0.000 0.560 4 K N 1.972 122.574 120.400 0.338 0.000 2.399 4 K HA 0.143 4.465 4.320 0.002 0.000 0.196 4 K C 0.219 176.918 176.600 0.166 0.000 1.103 4 K CA 0.223 56.624 56.287 0.191 0.000 0.986 4 K CB 0.391 32.973 32.500 0.137 0.000 0.952 4 K HN 0.403 nan 8.250 nan 0.000 0.541 5 K N 1.512 122.035 120.400 0.204 0.000 2.098 5 K HA 0.160 4.481 4.320 0.002 0.000 0.261 5 K C 0.083 176.790 176.600 0.179 0.000 0.987 5 K CA -0.206 56.174 56.287 0.154 0.000 0.916 5 K CB 1.485 34.054 32.500 0.115 0.000 1.039 5 K HN -0.155 nan 8.250 nan 0.000 0.455 6 T N 1.737 116.338 114.554 0.078 0.000 2.909 6 T HA 0.580 4.931 4.350 0.002 0.000 0.289 6 T C -0.800 173.909 174.700 0.016 0.000 1.005 6 T CA -0.499 61.574 62.100 -0.044 0.000 1.084 6 T CB 0.075 68.908 68.868 -0.058 0.000 0.975 6 T HN 0.460 nan 8.240 nan 0.000 0.509 7 F N 0.140 119.958 119.950 -0.220 0.000 2.741 7 F HA 0.684 5.212 4.527 0.002 0.000 0.311 7 F C -0.730 174.921 175.800 -0.248 0.000 1.149 7 F CA -0.949 56.898 58.000 -0.254 0.000 0.930 7 F CB 0.987 39.767 39.000 -0.367 0.000 1.312 7 F HN 0.729 nan 8.300 nan 0.000 0.450 8 T N -0.854 113.721 114.554 0.036 0.000 2.901 8 T HA 0.532 4.883 4.350 0.002 0.000 0.293 8 T C 0.325 175.110 174.700 0.141 0.000 1.084 8 T CA -0.936 61.192 62.100 0.047 0.000 1.008 8 T CB 1.759 70.640 68.868 0.021 0.000 1.170 8 T HN 0.864 nan 8.240 nan 0.000 0.509 9 L N 0.377 121.706 121.223 0.177 0.000 2.093 9 L HA 0.001 4.342 4.340 0.002 0.000 0.208 9 L C 2.962 179.872 176.870 0.066 0.000 1.085 9 L CA 1.691 56.615 54.840 0.140 0.000 0.755 9 L CB -0.491 41.672 42.059 0.173 0.000 0.904 9 L HN 0.912 nan 8.230 nan 0.000 0.435 10 E N 0.922 121.155 120.200 0.055 0.000 2.058 10 E HA -0.251 4.100 4.350 0.002 0.000 0.194 10 E C 1.799 178.408 176.600 0.016 0.000 0.997 10 E CA 1.806 58.223 56.400 0.029 0.000 0.801 10 E CB -0.041 29.672 29.700 0.023 0.000 0.746 10 E HN 0.559 nan 8.360 nan 0.000 0.450 11 N N 0.355 119.065 118.700 0.017 0.000 2.043 11 N HA -0.180 4.561 4.740 0.002 0.000 0.193 11 N C 2.129 177.631 175.510 -0.014 0.000 1.037 11 N CA 1.483 54.535 53.050 0.004 0.000 0.851 11 N CB -0.162 38.331 38.487 0.010 0.000 1.027 11 N HN 0.136 nan 8.380 nan 0.000 0.422 12 L N 1.062 122.273 121.223 -0.021 0.000 2.043 12 L HA -0.216 4.125 4.340 0.002 0.000 0.212 12 L C 1.942 178.783 176.870 -0.050 0.000 1.075 12 L CA 1.054 55.853 54.840 -0.069 0.000 0.752 12 L CB -0.583 41.406 42.059 -0.117 0.000 0.891 12 L HN 0.326 nan 8.230 nan 0.000 0.432 13 N N -0.640 118.046 118.700 -0.022 0.000 2.244 13 N HA -0.175 4.566 4.740 0.002 0.000 0.183 13 N C 1.936 177.437 175.510 -0.014 0.000 1.016 13 N CA 0.904 53.945 53.050 -0.015 0.000 0.866 13 N CB -0.091 38.396 38.487 0.001 0.000 0.980 13 N HN 0.356 nan 8.380 nan 0.000 0.430 14 Q N 1.001 120.793 119.800 -0.013 0.000 2.119 14 Q HA -0.049 4.292 4.340 0.002 0.000 0.201 14 Q C 2.137 178.126 176.000 -0.020 0.000 0.972 14 Q CA 0.585 56.380 55.803 -0.013 0.000 0.847 14 Q CB -0.465 28.268 28.738 -0.009 0.000 0.903 14 Q HN 0.303 nan 8.270 nan 0.000 0.433 15 L N -0.123 121.083 121.223 -0.030 0.000 2.127 15 L HA -0.155 4.186 4.340 0.002 0.000 0.211 15 L C 1.899 178.747 176.870 -0.037 0.000 1.089 15 L CA 1.616 56.434 54.840 -0.037 0.000 0.757 15 L CB -0.336 41.691 42.059 -0.054 0.000 0.899 15 L HN 0.148 nan 8.230 nan 0.000 0.434 16 C N -0.316 118.963 119.300 -0.035 0.000 2.697 16 C HA 0.229 4.690 4.460 0.002 0.000 0.267 16 C C 1.506 176.486 174.990 -0.016 0.000 1.278 16 C CA -0.027 58.973 59.018 -0.031 0.000 1.708 16 C CB -1.772 25.947 27.740 -0.035 0.000 1.860 16 C HN 0.658 nan 8.230 nan 0.000 0.589 17 S N 1.460 117.152 115.700 -0.013 0.000 2.576 17 S HA 0.131 4.602 4.470 0.002 0.000 0.272 17 S C 0.407 175.004 174.600 -0.004 0.000 1.352 17 S CA -0.029 58.168 58.200 -0.004 0.000 1.021 17 S CB -0.043 63.155 63.200 -0.004 0.000 0.887 17 S HN 0.535 nan 8.310 nan 0.000 0.542 18 N N -0.004 118.698 118.700 0.004 0.000 2.714 18 N HA -0.220 4.521 4.740 0.002 0.000 0.252 18 N C -0.268 175.233 175.510 -0.014 0.000 1.014 18 N CA 0.989 54.038 53.050 -0.003 0.000 0.735 18 N CB -1.406 37.075 38.487 -0.010 0.000 0.924 18 N HN 1.041 nan 8.380 nan 0.000 0.540 19 S N -2.420 113.278 115.700 -0.004 0.000 2.806 19 S HA 0.843 5.314 4.470 0.002 0.000 0.306 19 S C 1.305 175.914 174.600 0.014 0.000 1.167 19 S CA -0.274 57.918 58.200 -0.014 0.000 0.847 19 S CB 0.950 64.139 63.200 -0.017 0.000 1.216 19 S HN 0.384 nan 8.310 nan 0.000 0.532 20 A N 0.556 123.380 122.820 0.006 0.000 1.978 20 A HA 0.022 4.343 4.320 0.002 0.000 0.220 20 A C 2.040 179.661 177.584 0.061 0.000 1.170 20 A CA 2.086 54.149 52.037 0.044 0.000 0.636 20 A CB -1.456 17.552 19.000 0.013 0.000 0.810 20 A HN 0.865 nan 8.150 nan 0.000 0.448 21 V N 0.813 120.741 119.914 0.024 0.000 2.261 21 V HA -0.256 3.865 4.120 0.002 0.000 0.246 21 V C 3.003 179.110 176.094 0.021 0.000 1.047 21 V CA 2.462 64.768 62.300 0.010 0.000 1.015 21 V CB -1.135 30.681 31.823 -0.012 0.000 0.642 21 V HN 0.803 nan 8.190 nan 0.000 0.446 22 S N -0.292 115.426 115.700 0.030 0.000 2.383 22 S HA -0.295 4.176 4.470 0.002 0.000 0.227 22 S C 1.956 176.591 174.600 0.059 0.000 1.026 22 S CA 1.728 59.948 58.200 0.033 0.000 0.981 22 S CB -0.776 62.443 63.200 0.030 0.000 0.818 22 S HN 0.721 nan 8.310 nan 0.000 0.472 23 H N 1.615 120.672 119.070 -0.021 0.000 2.422 23 H HA 0.149 4.704 4.556 -0.001 0.000 0.298 23 H C 1.401 176.715 175.328 -0.023 0.000 1.098 23 H CA 1.567 57.602 56.048 -0.021 0.000 1.315 23 H CB -0.362 29.385 29.762 -0.025 0.000 1.382 23 H HN 0.405 nan 8.280 nan 0.000 0.523 24 L N -1.060 120.142 121.223 -0.035 0.000 2.628 24 L HA 0.216 4.557 4.340 0.002 0.000 0.229 24 L C 1.554 178.385 176.870 -0.066 0.000 1.137 24 L CA 0.398 55.187 54.840 -0.086 0.000 0.909 24 L CB 0.203 42.237 42.059 -0.041 0.000 1.137 24 L HN 0.538 nan 8.230 nan 0.000 0.470 25 G N 1.006 109.776 108.800 -0.049 0.000 2.168 25 G HA2 -0.305 3.656 3.960 0.002 0.000 0.257 25 G HA3 -0.305 3.656 3.960 0.002 0.000 0.257 25 G C 0.331 175.220 174.900 -0.018 0.000 0.997 25 G CA -0.043 45.038 45.100 -0.033 0.000 0.708 25 G HN 0.338 nan 8.290 nan 0.000 0.520 26 I N 0.655 121.217 120.570 -0.013 0.000 2.556 26 I HA 0.317 4.488 4.170 0.002 0.000 0.284 26 I C 0.631 176.747 176.117 -0.002 0.000 1.114 26 I CA 0.265 61.561 61.300 -0.006 0.000 1.418 26 I CB 1.103 39.099 38.000 -0.008 0.000 1.394 26 I HN 0.308 nan 8.210 nan 0.000 0.552 27 E N 7.222 127.425 120.200 0.005 0.000 2.224 27 E HA 0.324 4.675 4.350 0.002 0.000 0.265 27 E C -1.010 175.601 176.600 0.019 0.000 0.878 27 E CA -0.872 55.534 56.400 0.010 0.000 0.759 27 E CB 1.325 31.034 29.700 0.015 0.000 1.164 27 E HN 0.368 nan 8.360 nan 0.000 0.414 28 I N 4.531 125.108 120.570 0.012 0.000 2.505 28 I HA -0.021 4.150 4.170 0.002 0.000 0.287 28 I C 1.146 177.301 176.117 0.064 0.000 1.104 28 I CA 0.497 61.811 61.300 0.023 0.000 1.387 28 I CB 0.224 38.214 38.000 -0.016 0.000 1.404 28 I HN 0.624 nan 8.210 nan 0.000 0.528 29 S N 3.893 119.652 115.700 0.097 0.000 2.554 29 S HA 0.614 5.085 4.470 0.002 0.000 0.227 29 S C 0.500 175.183 174.600 0.139 0.000 1.050 29 S CA 0.235 58.497 58.200 0.104 0.000 0.927 29 S CB 0.891 64.144 63.200 0.090 0.000 0.859 29 S HN 0.819 nan 8.310 nan 0.000 0.494 30 A N 0.764 123.707 122.820 0.205 0.000 2.586 30 A HA 0.726 5.047 4.320 0.002 0.000 0.291 30 A C -1.607 176.120 177.584 0.237 0.000 1.062 30 A CA -0.905 51.250 52.037 0.198 0.000 0.666 30 A CB 0.521 19.692 19.000 0.286 0.000 1.281 30 A HN 1.111 nan 8.150 nan 0.000 0.421 31 F N -1.592 118.244 119.950 -0.189 0.000 2.693 31 F HA 0.886 5.414 4.527 0.001 0.000 0.309 31 F C 0.076 175.263 175.800 -1.021 0.000 1.129 31 F CA -0.122 57.504 58.000 -0.624 0.000 0.948 31 F CB 0.946 39.808 39.000 -0.229 0.000 1.315 31 F HN 1.235 nan 8.300 nan 0.000 0.447 32 G N 0.238 108.228 108.800 -1.351 0.000 3.243 32 G HA2 0.315 4.277 3.960 0.002 0.000 0.248 32 G HA3 0.315 4.277 3.960 0.002 0.000 0.248 32 G C -0.240 174.604 174.900 -0.092 0.000 1.267 32 G CA -0.413 44.208 45.100 -0.800 0.000 0.906 32 G HN 0.718 nan 8.290 nan 0.000 0.592 33 E N 0.084 120.262 120.200 -0.036 0.000 2.070 33 E HA -0.159 4.192 4.350 0.002 0.000 0.197 33 E C 0.538 177.031 176.600 -0.179 0.000 1.004 33 E CA 1.978 58.387 56.400 0.015 0.000 0.805 33 E CB 0.114 29.841 29.700 0.044 0.000 0.744 33 E HN 0.544 nan 8.360 nan 0.000 0.451 34 D N -2.164 118.186 120.400 -0.085 0.000 2.822 34 D HA 0.044 4.685 4.640 0.002 0.000 0.327 34 D C -0.070 176.385 176.300 0.259 0.000 1.577 34 D CA -0.434 53.487 54.000 -0.131 0.000 0.785 34 D CB -1.042 39.720 40.800 -0.064 0.000 1.199 34 D HN 0.206 nan 8.370 nan 0.000 0.443 35 W N -0.165 121.360 121.300 0.375 0.000 3.074 35 W HA 0.755 5.416 4.660 0.001 0.000 0.332 35 W C -2.126 174.755 176.519 0.603 0.000 1.253 35 W CA -1.356 56.255 57.345 0.444 0.000 1.180 35 W CB 0.766 30.390 29.460 0.274 0.000 1.445 35 W HN -0.106 nan 8.180 nan 0.000 0.573 36 I N 0.904 121.939 120.570 0.774 0.000 2.841 36 I HA 0.408 4.580 4.170 0.002 0.000 0.298 36 I C -1.262 175.152 176.117 0.495 0.000 1.304 36 I CA -0.410 61.185 61.300 0.493 0.000 1.019 36 I CB 2.698 40.788 38.000 0.150 0.000 1.282 36 I HN 0.592 nan 8.210 nan 0.000 0.432 37 E N 4.714 125.170 120.200 0.427 0.000 2.312 37 E HA 0.819 5.170 4.350 0.002 0.000 0.267 37 E C -1.419 175.283 176.600 0.170 0.000 0.894 37 E CA -1.103 55.480 56.400 0.305 0.000 0.773 37 E CB 2.376 32.285 29.700 0.348 0.000 1.241 37 E HN 0.639 nan 8.360 nan 0.000 0.432 38 A N 0.961 123.847 122.820 0.110 0.000 2.475 38 A HA 0.714 5.035 4.320 0.002 0.000 0.301 38 A C -0.366 177.251 177.584 0.056 0.000 1.059 38 A CA -0.635 51.441 52.037 0.064 0.000 0.710 38 A CB 1.580 20.597 19.000 0.027 0.000 1.288 38 A HN 0.589 nan 8.150 nan 0.000 0.408 42 V N 2.261 122.150 119.914 -0.041 0.000 2.320 42 V HA 0.514 4.635 4.120 0.002 0.000 0.265 42 V C 0.128 176.169 176.094 -0.088 0.000 1.048 42 V CA 0.307 62.570 62.300 -0.062 0.000 0.865 42 V CB 0.246 32.036 31.823 -0.054 0.000 1.043 42 V HN 0.909 nan 8.190 nan 0.000 0.474 43 D N 0.810 121.145 120.400 -0.110 0.000 3.057 43 D HA 0.201 4.842 4.640 0.002 0.000 0.328 43 D C 0.753 176.941 176.300 -0.186 0.000 1.317 43 D CA -0.638 53.271 54.000 -0.150 0.000 0.973 43 D CB 0.560 41.326 40.800 -0.057 0.000 1.424 43 D HN 0.133 nan 8.370 nan 0.000 0.569 44 H N -0.633 118.406 119.070 -0.052 0.000 2.561 44 H HA 0.133 4.693 4.556 0.007 0.000 0.278 44 H C 1.197 176.481 175.328 -0.074 0.000 1.014 44 H CA 0.764 56.778 56.048 -0.057 0.000 1.211 44 H CB 0.362 30.097 29.762 -0.045 0.000 1.365 44 H HN 0.229 nan 8.280 nan 0.000 0.594 45 R N 0.457 120.950 120.500 -0.010 0.000 2.200 45 R HA -0.007 4.334 4.340 0.002 0.000 0.208 45 R C 1.032 177.275 176.300 -0.095 0.000 1.033 45 R CA 0.985 57.036 56.100 -0.082 0.000 1.000 45 R CB 0.345 30.565 30.300 -0.134 0.000 0.906 45 R HN 0.230 nan 8.270 nan 0.000 0.462 49 P HA -0.114 nan 4.420 nan 0.000 0.217 49 P C 0.827 178.096 177.300 -0.051 0.000 1.148 49 P CA 1.522 64.569 63.100 -0.089 0.000 0.828 49 P CB -0.116 31.613 31.700 0.048 0.000 0.783 50 F N -3.117 116.837 119.950 0.007 0.000 2.693 50 F HA 0.552 5.078 4.527 -0.001 0.000 0.303 50 F C 1.291 177.082 175.800 -0.016 0.000 1.143 50 F CA -0.111 57.887 58.000 -0.004 0.000 1.389 50 F CB -1.000 37.991 39.000 -0.016 0.000 1.060 50 F HN -0.012 nan 8.300 nan 0.000 0.535 51 G N 0.692 109.417 108.800 -0.125 0.000 2.137 51 G HA2 -0.146 3.815 3.960 0.002 0.000 0.237 51 G HA3 -0.146 3.815 3.960 0.002 0.000 0.237 51 G C -0.164 174.683 174.900 -0.088 0.000 1.002 51 G CA -0.011 45.034 45.100 -0.091 0.000 0.702 51 G HN 0.933 nan 8.290 nan 0.000 0.515 52 V N -2.595 117.237 119.914 -0.135 0.000 2.960 52 V HA 0.882 5.003 4.120 0.002 0.000 0.315 52 V C 0.766 176.771 176.094 -0.149 0.000 1.087 52 V CA -1.560 60.684 62.300 -0.093 0.000 0.982 52 V CB 1.906 33.726 31.823 -0.004 0.000 1.039 52 V HN 0.982 nan 8.190 nan 0.000 0.437 53 L N 3.205 124.372 121.223 -0.094 0.000 2.601 53 L HA 0.166 4.508 4.340 0.002 0.000 0.277 53 L C 0.444 177.264 176.870 -0.084 0.000 1.219 53 L CA 0.846 55.641 54.840 -0.075 0.000 0.915 53 L CB -0.582 41.452 42.059 -0.042 0.000 1.160 53 L HN 0.989 nan 8.230 nan 0.000 0.494 54 H N 4.322 123.289 119.070 -0.172 0.000 2.975 54 H HA 0.089 4.645 4.556 -0.000 0.000 0.303 54 H C 1.096 176.316 175.328 -0.181 0.000 1.023 54 H CA 0.768 56.705 56.048 -0.186 0.000 1.473 54 H CB 1.246 30.913 29.762 -0.158 0.000 1.498 54 H HN 0.864 nan 8.280 nan 0.000 0.549 55 G N 3.440 112.098 108.800 -0.236 0.000 2.443 55 G HA2 -0.219 3.742 3.960 0.002 0.000 0.219 55 G HA3 -0.219 3.742 3.960 0.002 0.000 0.219 55 G C 1.662 176.543 174.900 -0.031 0.000 1.131 55 G CA 0.478 45.286 45.100 -0.487 0.000 0.775 55 G HN 0.701 nan 8.290 nan 0.000 0.547 56 G N 0.321 109.292 108.800 0.284 0.000 2.422 56 G HA2 -0.096 3.865 3.960 0.002 0.000 0.218 56 G HA3 -0.096 3.865 3.960 0.002 0.000 0.218 56 G C 1.654 176.632 174.900 0.130 0.000 1.140 56 G CA 1.084 46.353 45.100 0.281 0.000 0.775 56 G HN 0.319 nan 8.290 nan 0.000 0.545 57 V N 1.006 120.973 119.914 0.087 0.000 2.591 57 V HA -0.114 4.007 4.120 0.002 0.000 0.249 57 V C 3.013 179.127 176.094 0.032 0.000 1.053 57 V CA 1.850 64.138 62.300 -0.020 0.000 1.068 57 V CB -0.124 31.648 31.823 -0.086 0.000 0.689 57 V HN 0.345 nan 8.190 nan 0.000 0.462 58 S N 0.415 116.159 115.700 0.072 0.000 2.370 58 S HA -0.186 4.285 4.470 0.002 0.000 0.226 58 S C 2.033 176.695 174.600 0.103 0.000 1.033 58 S CA 1.588 59.843 58.200 0.091 0.000 1.011 58 S CB -0.296 62.988 63.200 0.141 0.000 0.852 58 S HN 0.421 nan 8.310 nan 0.000 0.457 59 V N 2.046 122.042 119.914 0.138 0.000 2.407 59 V HA -0.182 3.939 4.120 0.002 0.000 0.248 59 V C 2.658 178.786 176.094 0.057 0.000 1.055 59 V CA 1.564 63.928 62.300 0.106 0.000 1.049 59 V CB -1.303 30.597 31.823 0.129 0.000 0.662 59 V HN 0.550 nan 8.190 nan 0.000 0.455 60 A N 0.066 122.910 122.820 0.040 0.000 1.933 60 A HA -0.192 4.129 4.320 0.002 0.000 0.218 60 A C 2.163 179.752 177.584 0.008 0.000 1.175 60 A CA 2.038 54.084 52.037 0.013 0.000 0.628 60 A CB -0.548 18.449 19.000 -0.005 0.000 0.814 60 A HN 0.456 nan 8.150 nan 0.000 0.444 61 L N -0.174 121.058 121.223 0.015 0.000 2.046 61 L HA -0.055 4.287 4.340 0.002 0.000 0.208 61 L C 2.614 179.492 176.870 0.013 0.000 1.077 61 L CA 2.259 57.106 54.840 0.012 0.000 0.747 61 L CB -0.945 41.126 42.059 0.020 0.000 0.896 61 L HN 0.332 nan 8.230 nan 0.000 0.432 62 A N -0.775 122.062 122.820 0.028 0.000 1.902 62 A HA -0.259 4.062 4.320 0.002 0.000 0.217 62 A C 2.334 179.922 177.584 0.006 0.000 1.181 62 A CA 1.739 53.793 52.037 0.029 0.000 0.623 62 A CB -0.719 18.310 19.000 0.048 0.000 0.818 62 A HN 0.615 nan 8.150 nan 0.000 0.443 63 E N -0.776 119.426 120.200 0.003 0.000 2.106 63 E HA -0.120 4.231 4.350 0.002 0.000 0.192 63 E C 1.931 178.500 176.600 -0.051 0.000 0.984 63 E CA 1.520 57.910 56.400 -0.017 0.000 0.806 63 E CB -0.163 29.534 29.700 -0.004 0.000 0.750 63 E HN 0.552 nan 8.360 nan 0.000 0.458 64 T N 1.001 115.528 114.554 -0.044 0.000 2.652 64 T HA -0.186 4.165 4.350 0.002 0.000 0.267 64 T C 1.775 176.414 174.700 -0.101 0.000 1.039 64 T CA 1.398 63.459 62.100 -0.064 0.000 1.153 64 T CB -0.249 68.592 68.868 -0.045 0.000 0.863 64 T HN 0.159 nan 8.240 nan 0.000 0.428 65 I N 1.262 121.782 120.570 -0.085 0.000 2.500 65 I HA 0.140 4.311 4.170 0.002 0.000 0.252 65 I C 2.398 178.392 176.117 -0.205 0.000 1.142 65 I CA 0.815 62.050 61.300 -0.108 0.000 1.451 65 I CB -0.806 37.175 38.000 -0.030 0.000 1.093 65 I HN 0.250 nan 8.210 nan 0.000 0.430 66 G N -0.924 107.754 108.800 -0.204 0.000 2.403 66 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 66 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 66 G C 1.659 176.217 174.900 -0.570 0.000 1.154 66 G CA 0.824 45.690 45.100 -0.390 0.000 0.784 66 G HN 0.436 nan 8.290 nan 0.000 0.538 67 S N 0.268 115.778 115.700 -0.317 0.000 2.371 67 S HA -0.048 4.423 4.470 0.002 0.000 0.224 67 S C 2.136 176.565 174.600 -0.285 0.000 1.029 67 S CA 0.849 58.894 58.200 -0.258 0.000 0.978 67 S CB -0.249 62.867 63.200 -0.141 0.000 0.833 67 S HN 0.237 nan 8.310 nan 0.000 0.466 68 L N 2.377 123.431 121.223 -0.282 0.000 1.989 68 L HA -0.059 4.282 4.340 0.002 0.000 0.211 68 L C 2.381 179.018 176.870 -0.390 0.000 1.071 68 L CA 2.054 56.714 54.840 -0.301 0.000 0.749 68 L CB -1.200 40.691 42.059 -0.281 0.000 0.890 68 L HN 0.248 nan 8.230 nan 0.000 0.431 69 A N -0.536 121.985 122.820 -0.498 0.000 1.908 69 A HA -0.129 4.192 4.320 0.002 0.000 0.218 69 A C 2.362 179.687 177.584 -0.430 0.000 1.181 69 A CA 1.778 53.495 52.037 -0.533 0.000 0.627 69 A CB -1.671 16.802 19.000 -0.878 0.000 0.818 69 A HN 0.563 nan 8.150 nan 0.000 0.445 70 G N -0.112 108.295 108.800 -0.655 0.000 2.440 70 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 70 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 70 G C 1.967 176.898 174.900 0.053 0.000 1.154 70 G CA 1.865 46.908 45.100 -0.095 0.000 0.767 70 G HN 0.879 nan 8.290 nan 0.000 0.552 71 S N 0.573 116.231 115.700 -0.071 0.000 2.406 71 S HA 0.066 4.537 4.470 0.002 0.000 0.228 71 S C 2.265 176.858 174.600 -0.011 0.000 1.020 71 S CA 0.795 58.973 58.200 -0.037 0.000 0.965 71 S CB -0.352 62.794 63.200 -0.091 0.000 0.798 71 S HN 0.280 nan 8.310 nan 0.000 0.488 72 L N 0.522 121.710 121.223 -0.058 0.000 2.362 72 L HA 0.031 4.372 4.340 0.002 0.000 0.219 72 L C 1.781 178.826 176.870 0.293 0.000 1.134 72 L CA 0.356 55.187 54.840 -0.015 0.000 0.807 72 L CB -0.627 41.188 42.059 -0.407 0.000 0.927 72 L HN 0.448 nan 8.230 nan 0.000 0.447 73 C N -0.039 119.460 119.300 0.332 0.000 2.673 73 C HA 0.289 4.750 4.460 0.002 0.000 0.274 73 C C 0.983 176.091 174.990 0.198 0.000 1.276 73 C CA -0.475 58.740 59.018 0.329 0.000 1.701 73 C CB -1.182 26.788 27.740 0.382 0.000 1.836 73 C HN 0.202 nan 8.230 nan 0.000 0.596 74 L N 0.854 122.170 121.223 0.155 0.000 2.342 74 L HA 0.384 4.725 4.340 0.002 0.000 0.271 74 L C -0.090 176.831 176.870 0.084 0.000 1.008 74 L CA -0.428 54.473 54.840 0.103 0.000 0.818 74 L CB 1.506 43.614 42.059 0.082 0.000 1.296 74 L HN 0.202 nan 8.230 nan 0.000 0.427 75 E N 1.330 121.570 120.200 0.066 0.000 2.409 75 E HA 0.093 4.444 4.350 0.002 0.000 0.257 75 E C -0.621 176.003 176.600 0.040 0.000 1.150 75 E CA -0.700 55.732 56.400 0.053 0.000 0.942 75 E CB 0.458 30.183 29.700 0.042 0.000 0.979 75 E HN 0.307 nan 8.360 nan 0.000 0.447 76 E N 0.317 120.536 120.200 0.033 0.000 2.437 76 E HA 0.027 4.378 4.350 0.002 0.000 0.263 76 E C 1.012 177.624 176.600 0.019 0.000 1.030 76 E CA 1.048 57.462 56.400 0.022 0.000 0.934 76 E CB 0.564 30.275 29.700 0.018 0.000 0.943 76 E HN 0.856 nan 8.360 nan 0.000 0.444 77 G N 1.982 110.791 108.800 0.014 0.000 2.176 77 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 77 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 77 G C 0.204 175.112 174.900 0.014 0.000 0.979 77 G CA 0.583 45.690 45.100 0.012 0.000 0.641 77 G HN 0.388 nan 8.290 nan 0.000 0.530 78 K N -0.111 120.300 120.400 0.018 0.000 2.318 78 K HA 0.737 5.058 4.320 0.002 0.000 0.249 78 K C -0.389 176.223 176.600 0.020 0.000 0.942 78 K CA -0.214 56.087 56.287 0.022 0.000 0.808 78 K CB 2.397 34.915 32.500 0.031 0.000 1.189 78 K HN 0.114 nan 8.250 nan 0.000 0.428 79 T N -0.154 114.411 114.554 0.018 0.000 2.647 79 T HA 0.579 4.930 4.350 0.002 0.000 0.295 79 T C -1.624 173.088 174.700 0.020 0.000 1.126 79 T CA -0.623 61.485 62.100 0.012 0.000 1.040 79 T CB 1.351 70.217 68.868 -0.003 0.000 1.472 79 T HN 0.362 nan 8.240 nan 0.000 0.500 80 V N -0.207 119.713 119.914 0.010 0.000 2.864 80 V HA 0.973 5.095 4.120 0.002 0.000 0.314 80 V C -1.058 175.039 176.094 0.006 0.000 1.073 80 V CA -0.734 61.578 62.300 0.019 0.000 0.956 80 V CB 1.562 33.399 31.823 0.024 0.000 1.023 80 V HN 0.628 nan 8.190 nan 0.000 0.435 81 V N 2.133 122.057 119.914 0.016 0.000 2.531 81 V HA 0.712 4.833 4.120 0.002 0.000 0.301 81 V C 0.918 177.022 176.094 0.016 0.000 1.034 81 V CA 0.012 62.318 62.300 0.009 0.000 0.865 81 V CB 1.699 33.528 31.823 0.010 0.000 0.995 81 V HN 1.317 nan 8.190 nan 0.000 0.424 82 G N 3.027 111.832 108.800 0.008 0.000 2.299 82 G HA2 0.316 4.277 3.960 0.002 0.000 0.256 82 G HA3 0.316 4.277 3.960 0.002 0.000 0.256 82 G C 0.366 175.278 174.900 0.021 0.000 1.259 82 G CA 0.034 45.143 45.100 0.015 0.000 0.943 82 G HN 0.554 nan 8.290 nan 0.000 0.479 83 L N 1.484 122.726 121.223 0.032 0.000 2.349 83 L HA 0.328 4.669 4.340 0.002 0.000 0.200 83 L C 0.756 177.644 176.870 0.029 0.000 1.064 83 L CA 1.386 56.243 54.840 0.030 0.000 0.821 83 L CB -0.118 41.962 42.059 0.035 0.000 1.027 83 L HN 0.782 nan 8.230 nan 0.000 0.476 84 D N -2.097 118.324 120.400 0.035 0.000 2.639 84 D HA 0.423 5.064 4.640 0.002 0.000 0.271 84 D C -0.936 175.387 176.300 0.039 0.000 1.254 84 D CA -0.352 53.668 54.000 0.033 0.000 0.810 84 D CB 1.852 42.670 40.800 0.030 0.000 1.351 84 D HN -0.044 nan 8.370 nan 0.000 0.427 85 I N -0.005 120.585 120.570 0.035 0.000 2.841 85 I HA 0.566 4.737 4.170 0.002 0.000 0.298 85 I C -2.099 174.034 176.117 0.028 0.000 1.304 85 I CA -0.602 60.721 61.300 0.037 0.000 1.019 85 I CB 1.980 40.002 38.000 0.038 0.000 1.282 85 I HN 0.719 nan 8.210 nan 0.000 0.432 86 N N 5.505 124.218 118.700 0.021 0.000 2.357 86 N HA 0.922 5.663 4.740 0.002 0.000 0.284 86 N C -1.659 173.839 175.510 -0.020 0.000 1.236 86 N CA -0.555 52.496 53.050 0.002 0.000 0.774 86 N CB 2.342 40.829 38.487 0.000 0.000 1.534 86 N HN 0.773 nan 8.380 nan 0.000 0.478 87 A N 0.585 123.363 122.820 -0.070 0.000 2.589 87 A HA 0.681 5.002 4.320 0.002 0.000 0.296 87 A C -1.719 175.708 177.584 -0.260 0.000 1.062 87 A CA -0.840 51.109 52.037 -0.146 0.000 0.686 87 A CB 1.041 19.945 19.000 -0.160 0.000 1.282 87 A HN 0.755 nan 8.150 nan 0.000 0.404 88 N N 0.420 118.969 118.700 -0.251 0.000 2.372 88 N HA 0.571 5.312 4.740 0.002 0.000 0.291 88 N C -1.344 173.978 175.510 -0.312 0.000 1.024 88 N CA -0.377 52.519 53.050 -0.257 0.000 0.873 88 N CB 1.068 39.495 38.487 -0.100 0.000 1.206 88 N HN 0.713 nan 8.380 nan 0.000 0.486 89 H N 1.459 120.542 119.070 0.022 0.000 2.604 89 H HA 0.257 4.815 4.556 0.003 0.000 0.306 89 H C 0.586 175.924 175.328 0.017 0.000 1.075 89 H CA -0.431 55.629 56.048 0.021 0.000 1.357 89 H CB 1.287 31.062 29.762 0.022 0.000 1.426 89 H HN 0.414 nan 8.280 nan 0.000 0.470 90 L N 2.531 123.819 121.223 0.108 0.000 2.425 90 L HA 0.252 4.593 4.340 0.002 0.000 0.215 90 L C 0.800 177.704 176.870 0.056 0.000 1.065 90 L CA 0.304 55.180 54.840 0.059 0.000 0.842 90 L CB 0.206 42.286 42.059 0.035 0.000 1.033 90 L HN 0.547 nan 8.230 nan 0.000 0.474 91 R N -0.307 120.231 120.500 0.064 0.000 2.663 91 R HA 0.491 4.832 4.340 0.002 0.000 0.267 91 R C -3.104 173.221 176.300 0.043 0.000 1.038 91 R CA -1.559 54.568 56.100 0.045 0.000 0.886 91 R CB 0.655 30.973 30.300 0.030 0.000 1.249 91 R HN -0.311 nan 8.270 nan 0.000 0.463 92 P HA 0.205 nan 4.420 nan 0.000 0.275 92 P C -0.937 176.371 177.300 0.013 0.000 1.228 92 P CA -0.562 62.552 63.100 0.023 0.000 0.786 92 P CB 1.008 32.726 31.700 0.029 0.000 0.927 93 V N 3.868 123.782 119.914 0.001 0.000 2.588 93 V HA 0.401 4.522 4.120 0.002 0.000 0.304 93 V C 0.996 177.078 176.094 -0.020 0.000 1.042 93 V CA -0.522 61.774 62.300 -0.006 0.000 0.877 93 V CB 2.030 33.850 31.823 -0.006 0.000 0.996 93 V HN 0.505 nan 8.190 nan 0.000 0.425 94 R N 1.848 122.336 120.500 -0.020 0.000 2.419 94 R HA 0.362 4.703 4.340 0.002 0.000 0.235 94 R C 0.444 176.718 176.300 -0.043 0.000 0.899 94 R CA 0.554 56.635 56.100 -0.032 0.000 1.048 94 R CB 1.099 31.390 30.300 -0.015 0.000 1.182 94 R HN 0.832 nan 8.270 nan 0.000 0.544 95 S N -1.565 114.115 115.700 -0.033 0.000 2.655 95 S HA 0.651 5.122 4.470 0.002 0.000 0.266 95 S C 0.051 174.636 174.600 -0.024 0.000 1.149 95 S CA -0.213 57.967 58.200 -0.034 0.000 0.818 95 S CB 1.548 64.733 63.200 -0.024 0.000 1.130 95 S HN 0.336 nan 8.310 nan 0.000 0.476 96 G N 0.915 109.703 108.800 -0.020 0.000 2.568 96 G HA2 0.025 3.986 3.960 0.002 0.000 0.222 96 G HA3 0.025 3.986 3.960 0.002 0.000 0.222 96 G C -1.258 173.634 174.900 -0.014 0.000 1.321 96 G CA -0.096 44.996 45.100 -0.013 0.000 0.893 96 G HN 0.973 nan 8.290 nan 0.000 0.569 97 K N -0.527 119.869 120.400 -0.007 0.000 2.385 97 K HA 0.713 5.034 4.320 0.002 0.000 0.248 97 K C -0.048 176.552 176.600 0.001 0.000 0.955 97 K CA -0.518 55.767 56.287 -0.004 0.000 0.816 97 K CB 2.776 35.277 32.500 0.001 0.000 1.250 97 K HN 1.247 nan 8.250 nan 0.000 0.434 98 V N -1.842 118.074 119.914 0.004 0.000 2.769 98 V HA 0.643 4.764 4.120 0.002 0.000 0.312 98 V C -0.549 175.555 176.094 0.018 0.000 1.058 98 V CA -0.483 61.823 62.300 0.010 0.000 0.952 98 V CB 1.803 33.634 31.823 0.014 0.000 1.019 98 V HN 0.725 nan 8.190 nan 0.000 0.445 99 T N 3.020 117.587 114.554 0.021 0.000 2.812 99 T HA 0.775 5.126 4.350 0.002 0.000 0.282 99 T C -0.134 174.588 174.700 0.037 0.000 0.990 99 T CA 0.044 62.163 62.100 0.031 0.000 0.960 99 T CB 1.335 70.219 68.868 0.026 0.000 0.948 99 T HN 1.339 nan 8.240 nan 0.000 0.438 100 A N 3.530 126.382 122.820 0.052 0.000 2.271 100 A HA 0.722 5.043 4.320 0.002 0.000 0.317 100 A C 0.059 177.700 177.584 0.096 0.000 1.245 100 A CA -0.758 51.316 52.037 0.062 0.000 0.857 100 A CB 0.581 19.614 19.000 0.055 0.000 1.175 100 A HN 0.785 nan 8.150 nan 0.000 0.512 101 R N 2.693 123.253 120.500 0.100 0.000 2.295 101 R HA 0.612 4.953 4.340 0.002 0.000 0.324 101 R C -0.440 175.982 176.300 0.204 0.000 0.968 101 R CA -0.287 55.911 56.100 0.164 0.000 0.837 101 R CB 1.188 31.529 30.300 0.068 0.000 1.133 101 R HN 0.797 nan 8.270 nan 0.000 0.450 102 A N 3.189 126.177 122.820 0.280 0.000 2.301 102 A HA 0.470 4.791 4.320 0.002 0.000 0.298 102 A C -0.414 177.495 177.584 0.542 0.000 1.185 102 A CA -0.434 51.809 52.037 0.344 0.000 0.830 102 A CB 0.934 20.044 19.000 0.183 0.000 1.112 102 A HN 0.808 nan 8.150 nan 0.000 0.508 103 T N 0.865 115.736 114.554 0.528 0.000 2.893 103 T HA 0.767 5.118 4.350 0.002 0.000 0.293 103 T C -3.199 171.612 174.700 0.185 0.000 1.027 103 T CA -2.032 60.321 62.100 0.421 0.000 0.988 103 T CB 2.077 71.083 68.868 0.230 0.000 1.043 103 T HN 0.406 nan 8.240 nan 0.000 0.461 104 P HA 0.405 nan 4.420 nan 0.000 0.279 104 P C 0.229 177.270 177.300 -0.432 0.000 1.239 104 P CA -0.605 61.943 63.100 -0.921 0.000 0.789 104 P CB 1.419 32.501 31.700 -1.031 0.000 0.933 105 I N 1.007 121.330 120.570 -0.412 0.000 2.947 105 I HA 0.136 4.308 4.170 0.002 0.000 0.263 105 I C 1.062 177.043 176.117 -0.227 0.000 1.130 105 I CA 0.735 61.903 61.300 -0.221 0.000 1.448 105 I CB 0.163 38.086 38.000 -0.129 0.000 1.222 105 I HN 0.424 nan 8.210 nan 0.000 0.453 106 N N 1.125 119.656 118.700 -0.282 0.000 2.503 106 N HA 0.279 5.020 4.740 0.002 0.000 0.287 106 N C -1.613 173.759 175.510 -0.231 0.000 1.096 106 N CA -0.307 52.616 53.050 -0.211 0.000 0.936 106 N CB 1.919 40.333 38.487 -0.122 0.000 1.570 106 N HN -0.002 nan 8.380 nan 0.000 0.504 107 L N 2.980 124.082 121.223 -0.202 0.000 2.297 107 L HA 0.513 4.854 4.340 0.002 0.000 0.277 107 L C 1.195 178.028 176.870 -0.061 0.000 1.040 107 L CA -0.691 54.070 54.840 -0.131 0.000 0.867 107 L CB 1.122 43.106 42.059 -0.126 0.000 1.244 107 L HN 0.476 nan 8.230 nan 0.000 0.433 108 G N 1.305 110.085 108.800 -0.033 0.000 2.531 108 G HA2 0.371 4.332 3.960 0.002 0.000 0.313 108 G HA3 0.371 4.332 3.960 0.002 0.000 0.313 108 G C 0.556 175.458 174.900 0.004 0.000 1.238 108 G CA -0.494 44.596 45.100 -0.016 0.000 0.994 108 G HN 0.545 nan 8.290 nan 0.000 0.493 109 R N -0.801 119.702 120.500 0.005 0.000 2.092 109 R HA -0.010 4.331 4.340 0.002 0.000 0.231 109 R C 1.885 178.197 176.300 0.021 0.000 1.119 109 R CA 1.650 57.758 56.100 0.013 0.000 0.970 109 R CB 0.111 30.416 30.300 0.009 0.000 0.864 109 R HN 0.493 nan 8.270 nan 0.000 0.440 110 N N -1.361 117.350 118.700 0.019 0.000 2.332 110 N HA 0.108 4.850 4.740 0.002 0.000 0.190 110 N C -0.445 175.084 175.510 0.032 0.000 1.117 110 N CA 0.378 53.442 53.050 0.023 0.000 0.883 110 N CB 1.301 39.798 38.487 0.017 0.000 1.089 110 N HN 0.004 nan 8.380 nan 0.000 0.480 111 I N 1.531 122.119 120.570 0.031 0.000 2.582 111 I HA 0.305 4.477 4.170 0.002 0.000 0.292 111 I C -0.494 175.649 176.117 0.043 0.000 1.066 111 I CA -0.389 60.935 61.300 0.040 0.000 1.053 111 I CB 2.198 40.214 38.000 0.026 0.000 1.241 111 I HN -0.177 nan 8.210 nan 0.000 0.421 112 Q N 4.037 123.889 119.800 0.086 0.000 2.342 112 Q HA 0.710 5.051 4.340 0.002 0.000 0.267 112 Q C -1.162 174.896 176.000 0.096 0.000 1.038 112 Q CA -0.827 55.028 55.803 0.086 0.000 0.832 112 Q CB 3.450 32.347 28.738 0.265 0.000 1.323 112 Q HN 0.380 nan 8.270 nan 0.000 0.448 113 V N 1.697 121.581 119.914 -0.050 0.000 2.448 113 V HA 0.472 4.594 4.120 0.002 0.000 0.295 113 V C -1.214 174.791 176.094 -0.149 0.000 1.025 113 V CA -0.793 61.502 62.300 -0.009 0.000 0.859 113 V CB 0.965 32.769 31.823 -0.030 0.000 0.988 113 V HN 0.686 nan 8.190 nan 0.000 0.431 114 W N 2.172 123.488 121.300 0.026 0.000 2.736 114 W HA 0.684 5.345 4.660 0.003 0.000 0.335 114 W C -0.114 176.425 176.519 0.034 0.000 1.059 114 W CA -0.531 56.837 57.345 0.037 0.000 1.226 114 W CB 1.947 31.436 29.460 0.048 0.000 1.416 114 W HN 0.452 nan 8.180 nan 0.000 0.505 115 Q N 2.334 122.286 119.800 0.254 0.000 2.241 115 Q HA 0.630 4.971 4.340 0.002 0.000 0.254 115 Q C -1.365 174.763 176.000 0.214 0.000 0.917 115 Q CA -0.172 55.737 55.803 0.176 0.000 0.919 115 Q CB 0.926 29.727 28.738 0.104 0.000 1.237 115 Q HN 0.423 nan 8.270 nan 0.000 0.434 116 I N 3.462 124.121 120.570 0.148 0.000 2.436 116 I HA 0.345 4.516 4.170 0.002 0.000 0.289 116 I C -1.062 175.104 176.117 0.082 0.000 1.010 116 I CA -0.515 60.860 61.300 0.125 0.000 1.098 116 I CB 2.019 40.080 38.000 0.102 0.000 1.266 116 I HN 0.507 nan 8.210 nan 0.000 0.434 117 D N 7.239 127.683 120.400 0.074 0.000 2.308 117 D HA 0.546 5.187 4.640 0.002 0.000 0.242 117 D C -0.384 175.941 176.300 0.041 0.000 1.059 117 D CA -0.093 53.934 54.000 0.045 0.000 0.830 117 D CB 2.101 42.917 40.800 0.027 0.000 1.161 117 D HN 0.251 nan 8.370 nan 0.000 0.494 118 I N 2.154 122.747 120.570 0.038 0.000 2.378 118 I HA 0.411 4.582 4.170 0.002 0.000 0.291 118 I C 0.421 176.554 176.117 0.027 0.000 0.992 118 I CA -0.652 60.670 61.300 0.038 0.000 1.154 118 I CB 1.421 39.451 38.000 0.050 0.000 1.315 118 I HN -0.025 nan 8.210 nan 0.000 0.448 119 R N 2.791 123.302 120.500 0.017 0.000 2.803 119 R HA 0.553 4.894 4.340 0.002 0.000 0.276 119 R C -0.217 176.088 176.300 0.008 0.000 0.978 119 R CA -0.725 55.380 56.100 0.008 0.000 0.939 119 R CB 2.493 32.790 30.300 -0.006 0.000 1.179 119 R HN 0.725 nan 8.270 nan 0.000 0.472 120 T N -2.490 112.068 114.554 0.006 0.000 2.788 120 T HA 0.054 4.405 4.350 0.002 0.000 0.280 120 T C 1.170 175.870 174.700 0.000 0.000 0.984 120 T CA -0.648 61.454 62.100 0.004 0.000 0.972 120 T CB 0.877 69.747 68.868 0.003 0.000 1.039 120 T HN 0.759 nan 8.240 nan 0.000 0.530 121 E N 0.206 120.406 120.200 -0.000 0.000 2.338 121 E HA -0.161 4.190 4.350 0.002 0.000 0.197 121 E C 1.425 178.023 176.600 -0.003 0.000 1.007 121 E CA 0.950 57.349 56.400 -0.001 0.000 0.849 121 E CB -0.223 29.477 29.700 -0.000 0.000 0.774 121 E HN 0.910 nan 8.360 nan 0.000 0.506 122 E N 1.427 121.626 120.200 -0.003 0.000 2.476 122 E HA -0.059 4.292 4.350 0.002 0.000 0.191 122 E C -0.165 176.432 176.600 -0.006 0.000 1.064 122 E CA -0.041 56.357 56.400 -0.004 0.000 0.866 122 E CB -0.306 29.393 29.700 -0.002 0.000 0.952 122 E HN 0.074 nan 8.360 nan 0.000 0.492 123 N N 0.918 119.613 118.700 -0.008 0.000 2.782 123 N HA -0.135 4.606 4.740 0.002 0.000 0.251 123 N C -0.927 174.577 175.510 -0.010 0.000 1.101 123 N CA 0.965 54.007 53.050 -0.013 0.000 0.764 123 N CB -1.279 37.197 38.487 -0.018 0.000 1.122 123 N HN 0.400 nan 8.380 nan 0.000 0.561 124 K N 0.539 120.936 120.400 -0.004 0.000 2.156 124 K HA 0.335 4.657 4.320 0.002 0.000 0.271 124 K C 0.195 176.797 176.600 0.003 0.000 0.995 124 K CA -0.848 55.439 56.287 -0.001 0.000 0.890 124 K CB 1.235 33.737 32.500 0.003 0.000 1.073 124 K HN -0.055 nan 8.250 nan 0.000 0.454 125 L N 4.136 125.361 121.223 0.004 0.000 2.477 125 L HA -0.017 4.324 4.340 0.002 0.000 0.272 125 L C 0.766 177.648 176.870 0.020 0.000 1.157 125 L CA 0.341 55.186 54.840 0.010 0.000 0.889 125 L CB 0.087 42.150 42.059 0.006 0.000 1.158 125 L HN 0.930 nan 8.230 nan 0.000 0.473 126 C N 1.809 121.127 119.300 0.030 0.000 3.188 126 C HA 0.517 4.978 4.460 0.002 0.000 0.315 126 C C 0.588 175.621 174.990 0.071 0.000 1.285 126 C CA -0.650 58.396 59.018 0.046 0.000 1.729 126 C CB -0.849 26.917 27.740 0.043 0.000 2.257 126 C HN 0.809 nan 8.230 nan 0.000 0.645 127 C N 1.893 121.230 119.300 0.061 0.000 3.006 127 C HA 0.713 5.174 4.460 0.002 0.000 0.359 127 C C -0.795 174.213 174.990 0.029 0.000 1.103 127 C CA -0.006 59.051 59.018 0.065 0.000 1.286 127 C CB 0.797 28.616 27.740 0.132 0.000 1.694 127 C HN 0.886 nan 8.230 nan 0.000 0.511 128 V N 2.970 122.882 119.914 -0.003 0.000 2.769 128 V HA 0.988 5.110 4.120 0.002 0.000 0.312 128 V C -0.326 175.760 176.094 -0.013 0.000 1.061 128 V CA -0.190 62.111 62.300 0.001 0.000 0.931 128 V CB 1.637 33.460 31.823 -0.000 0.000 1.010 128 V HN 1.144 nan 8.190 nan 0.000 0.433 129 S N 2.676 118.385 115.700 0.015 0.000 2.536 129 S HA 0.719 5.190 4.470 0.002 0.000 0.271 129 S C -1.021 173.609 174.600 0.049 0.000 1.134 129 S CA -0.841 57.371 58.200 0.021 0.000 0.897 129 S CB 2.075 65.295 63.200 0.034 0.000 1.094 129 S HN 1.122 nan 8.310 nan 0.000 0.473 130 R N 2.463 122.991 120.500 0.047 0.000 2.599 130 R HA 0.773 5.114 4.340 0.002 0.000 0.295 130 R C -1.801 174.549 176.300 0.083 0.000 0.963 130 R CA -0.764 55.380 56.100 0.072 0.000 0.883 130 R CB 1.431 31.761 30.300 0.050 0.000 1.171 130 R HN 0.582 nan 8.270 nan 0.000 0.450 131 L N 2.321 123.622 121.223 0.130 0.000 2.385 131 L HA 0.548 4.889 4.340 0.002 0.000 0.273 131 L C -1.336 175.628 176.870 0.158 0.000 0.990 131 L CA 0.081 54.998 54.840 0.129 0.000 0.821 131 L CB 2.526 44.664 42.059 0.132 0.000 1.279 131 L HN 0.608 nan 8.230 nan 0.000 0.412 132 T N 6.115 120.736 114.554 0.112 0.000 2.779 132 T HA 0.669 5.020 4.350 0.002 0.000 0.280 132 T C -0.449 174.314 174.700 0.105 0.000 0.987 132 T CA -0.290 61.876 62.100 0.110 0.000 0.966 132 T CB 0.834 69.743 68.868 0.068 0.000 0.933 132 T HN 0.467 nan 8.240 nan 0.000 0.442 133 L N 1.781 123.085 121.223 0.135 0.000 2.342 133 L HA 0.692 5.033 4.340 0.002 0.000 0.271 133 L C 0.299 177.222 176.870 0.088 0.000 1.008 133 L CA -1.001 53.905 54.840 0.110 0.000 0.818 133 L CB 2.094 44.240 42.059 0.146 0.000 1.296 133 L HN 0.520 nan 8.230 nan 0.000 0.427 134 S N 0.914 116.651 115.700 0.062 0.000 2.462 134 S HA 0.553 5.024 4.470 0.002 0.000 0.294 134 S C -0.534 174.096 174.600 0.050 0.000 1.144 134 S CA -0.561 57.669 58.200 0.049 0.000 1.088 134 S CB 1.196 64.416 63.200 0.034 0.000 1.009 134 S HN 0.289 nan 8.310 nan 0.000 0.484 135 V N 7.028 126.972 119.914 0.050 0.000 2.461 135 V HA 0.410 4.531 4.120 0.002 0.000 0.275 135 V C 0.237 176.350 176.094 0.033 0.000 1.047 135 V CA -0.459 61.869 62.300 0.048 0.000 0.955 135 V CB 0.491 32.345 31.823 0.052 0.000 0.988 135 V HN 0.784 nan 8.190 nan 0.000 0.471 136 I N 1.649 122.235 120.570 0.028 0.000 2.465 136 I HA 0.609 4.780 4.170 0.002 0.000 0.291 136 I C -0.343 175.785 176.117 0.019 0.000 1.014 136 I CA -0.667 60.645 61.300 0.020 0.000 1.093 136 I CB 1.912 39.921 38.000 0.015 0.000 1.267 136 I HN 0.387 nan 8.210 nan 0.000 0.431 137 N N 5.996 124.706 118.700 0.016 0.000 2.437 137 N HA 0.345 5.086 4.740 0.002 0.000 0.243 137 N C 0.529 176.046 175.510 0.011 0.000 1.041 137 N CA -0.251 52.807 53.050 0.014 0.000 0.940 137 N CB 1.337 39.832 38.487 0.014 0.000 1.133 137 N HN 0.808 nan 8.380 nan 0.000 0.506 138 L N 2.771 124.000 121.223 0.010 0.000 1.988 138 L HA -0.055 4.286 4.340 0.002 0.000 0.207 138 L C 0.664 177.537 176.870 0.006 0.000 1.071 138 L CA 1.042 55.886 54.840 0.006 0.000 0.744 138 L CB -0.263 41.799 42.059 0.005 0.000 0.893 138 L HN 0.497 nan 8.230 nan 0.000 0.433 139 L N -1.273 119.954 121.223 0.006 0.000 2.371 139 L HA 0.591 4.932 4.340 0.002 0.000 0.262 139 L C -0.356 176.518 176.870 0.007 0.000 1.054 139 L CA 0.007 54.850 54.840 0.006 0.000 0.924 139 L CB 0.778 42.840 42.059 0.005 0.000 1.295 139 L HN 0.112 nan 8.230 nan 0.000 0.441 140 E N 0.000 120.204 120.200 0.007 0.000 2.725 140 E HA 0.000 4.351 4.350 0.002 0.000 0.291 140 E CA 0.000 56.404 56.400 0.007 0.000 0.976 140 E CB 0.000 29.705 29.700 0.009 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440