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 2je1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 2.365 122.569 120.200 0.006 0.000 2.331 2 E HA 0.204 4.554 4.350 0.000 0.000 0.272 2 E C 0.497 177.101 176.600 0.006 0.000 1.036 2 E CA -0.200 56.202 56.400 0.004 0.000 0.864 2 E CB 1.469 31.171 29.700 0.003 0.000 1.035 2 E HN 0.882 nan 8.360 nan 0.000 0.408 3 M N 4.540 124.139 119.600 -0.000 0.000 2.082 3 M HA -0.158 4.322 4.480 0.000 0.000 0.258 3 M C 1.660 177.965 176.300 0.008 0.000 1.069 3 M CA 2.680 57.977 55.300 -0.005 0.000 1.102 3 M CB -0.525 32.066 32.600 -0.016 0.000 1.336 3 M HN 0.725 nan 8.290 nan 0.000 0.404 4 G N 0.284 109.093 108.800 0.014 0.000 2.491 4 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 4 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 4 G C 1.580 176.514 174.900 0.057 0.000 1.180 4 G CA 1.171 46.290 45.100 0.032 0.000 0.774 4 G HN 0.494 nan 8.290 nan 0.000 0.562 5 R N -0.123 120.403 120.500 0.043 0.000 2.083 5 R HA -0.091 4.249 4.340 0.000 0.000 0.237 5 R C 2.670 179.030 176.300 0.100 0.000 1.137 5 R CA 1.457 57.598 56.100 0.069 0.000 0.951 5 R CB -0.327 29.997 30.300 0.040 0.000 0.851 5 R HN 0.269 nan 8.270 nan 0.000 0.434 6 R N 1.464 121.998 120.500 0.056 0.000 2.083 6 R HA -0.094 4.246 4.340 0.000 0.000 0.237 6 R C 2.090 178.419 176.300 0.048 0.000 1.137 6 R CA 1.513 57.636 56.100 0.040 0.000 0.951 6 R CB -0.733 29.574 30.300 0.012 0.000 0.851 6 R HN 0.214 nan 8.270 nan 0.000 0.434 7 I N -0.305 120.297 120.570 0.053 0.000 2.151 7 I HA -0.343 3.827 4.170 0.000 0.000 0.243 7 I C 2.303 178.490 176.117 0.117 0.000 1.080 7 I CA 2.047 63.389 61.300 0.071 0.000 1.339 7 I CB -0.476 37.572 38.000 0.080 0.000 1.039 7 I HN 0.410 nan 8.210 nan 0.000 0.409 8 H N 0.507 119.603 119.070 0.045 0.000 2.389 8 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 8 H C 2.036 177.383 175.328 0.032 0.000 1.081 8 H CA 1.380 57.454 56.048 0.042 0.000 1.345 8 H CB 0.088 29.868 29.762 0.030 0.000 1.393 8 H HN 0.114 nan 8.280 nan 0.000 0.520 9 L N 0.822 122.060 121.223 0.025 0.000 1.988 9 L HA -0.121 4.219 4.340 0.000 0.000 0.207 9 L C 1.912 178.750 176.870 -0.054 0.000 1.071 9 L CA 1.811 56.636 54.840 -0.025 0.000 0.744 9 L CB -0.922 41.157 42.059 0.033 0.000 0.893 9 L HN 0.384 nan 8.230 nan 0.000 0.433 10 E N -0.252 119.938 120.200 -0.016 0.000 2.171 10 E HA -0.240 4.110 4.350 0.000 0.000 0.197 10 E C 2.176 178.768 176.600 -0.013 0.000 0.997 10 E CA 0.896 57.290 56.400 -0.009 0.000 0.810 10 E CB -0.304 29.397 29.700 0.001 0.000 0.738 10 E HN 0.295 nan 8.360 nan 0.000 0.467 11 L N 0.586 121.795 121.223 -0.024 0.000 2.217 11 L HA -0.034 4.306 4.340 0.000 0.000 0.211 11 L C 0.292 177.122 176.870 -0.067 0.000 1.107 11 L CA 0.767 55.596 54.840 -0.018 0.000 0.783 11 L CB -0.435 41.620 42.059 -0.005 0.000 0.919 11 L HN 0.012 nan 8.230 nan 0.000 0.442 12 R N 1.285 121.713 120.500 -0.120 0.000 2.828 12 R HA -0.284 4.056 4.340 0.000 0.000 0.233 12 R C 0.320 176.562 176.300 -0.097 0.000 0.821 12 R CA 0.656 56.684 56.100 -0.119 0.000 0.563 12 R CB -2.037 28.225 30.300 -0.064 0.000 1.117 12 R HN 0.429 nan 8.270 nan 0.000 0.508 13 N N -2.022 116.601 118.700 -0.129 0.000 2.863 13 N HA -0.204 4.536 4.740 0.000 0.000 0.245 13 N C -0.295 175.188 175.510 -0.045 0.000 1.001 13 N CA 1.611 54.617 53.050 -0.073 0.000 0.901 13 N CB -0.501 37.957 38.487 -0.048 0.000 1.124 13 N HN 0.494 nan 8.380 nan 0.000 0.582 14 R N 1.358 121.832 120.500 -0.044 0.000 2.594 14 R HA 0.227 4.567 4.340 0.000 0.000 0.272 14 R C 0.573 176.843 176.300 -0.051 0.000 1.074 14 R CA 0.248 56.326 56.100 -0.036 0.000 1.105 14 R CB 0.448 30.735 30.300 -0.021 0.000 1.008 14 R HN 0.094 nan 8.270 nan 0.000 0.472 15 T N 2.153 116.669 114.554 -0.062 0.000 2.919 15 T HA 0.073 4.423 4.350 0.000 0.000 0.302 15 T C -1.768 172.831 174.700 -0.168 0.000 1.031 15 T CA -1.478 60.561 62.100 -0.102 0.000 1.127 15 T CB 0.889 69.702 68.868 -0.091 0.000 0.952 15 T HN 0.375 nan 8.240 nan 0.000 0.540 16 P HA -0.155 nan 4.420 nan 0.000 0.217 16 P C 1.795 178.811 177.300 -0.473 0.000 1.148 16 P CA 1.166 63.856 63.100 -0.685 0.000 0.828 16 P CB -0.082 30.891 31.700 -1.212 0.000 0.783 17 S N -1.656 113.876 115.700 -0.280 0.000 2.515 17 S HA -0.105 4.365 4.470 0.000 0.000 0.231 17 S C 1.530 176.093 174.600 -0.062 0.000 0.987 17 S CA 0.969 59.084 58.200 -0.142 0.000 0.936 17 S CB -0.940 62.199 63.200 -0.101 0.000 0.766 17 S HN 0.014 nan 8.310 nan 0.000 0.528 18 D N 0.973 121.337 120.400 -0.059 0.000 2.348 18 D HA 0.174 4.814 4.640 0.000 0.000 0.211 18 D C -0.055 176.256 176.300 0.020 0.000 0.998 18 D CA 0.232 54.222 54.000 -0.016 0.000 0.873 18 D CB 0.472 41.259 40.800 -0.020 0.000 0.925 18 D HN 0.293 nan 8.370 nan 0.000 0.524 19 V N 1.416 121.358 119.914 0.047 0.000 2.432 19 V HA 0.179 4.299 4.120 0.000 0.000 0.275 19 V C 1.187 177.358 176.094 0.128 0.000 1.043 19 V CA -0.256 62.108 62.300 0.106 0.000 0.925 19 V CB 1.955 33.893 31.823 0.192 0.000 0.985 19 V HN -0.122 nan 8.190 nan 0.000 0.466 20 K N 2.907 123.369 120.400 0.102 0.000 2.358 20 K HA 0.280 4.600 4.320 0.000 0.000 0.200 20 K C 0.323 176.998 176.600 0.126 0.000 1.030 20 K CA 0.104 56.453 56.287 0.103 0.000 1.097 20 K CB 1.012 33.560 32.500 0.079 0.000 0.862 20 K HN 0.799 nan 8.250 nan 0.000 0.534 21 E N 0.976 121.247 120.200 0.117 0.000 2.335 21 E HA 0.304 4.654 4.350 0.000 0.000 0.280 21 E C -1.817 174.799 176.600 0.025 0.000 0.918 21 E CA -0.502 55.973 56.400 0.126 0.000 0.765 21 E CB 1.597 31.430 29.700 0.220 0.000 1.218 21 E HN -0.063 nan 8.360 nan 0.000 0.425 22 L N 4.372 125.525 121.223 -0.118 0.000 2.476 22 L HA 0.483 4.823 4.340 0.000 0.000 0.269 22 L C -1.384 175.333 176.870 -0.255 0.000 0.965 22 L CA -0.939 53.809 54.840 -0.154 0.000 0.845 22 L CB 2.078 44.015 42.059 -0.203 0.000 1.259 22 L HN 0.426 nan 8.230 nan 0.000 0.403 23 V N 5.807 125.630 119.914 -0.152 0.000 2.357 23 V HA 0.351 4.471 4.120 0.000 0.000 0.284 23 V C 0.485 176.523 176.094 -0.094 0.000 1.018 23 V CA -0.206 62.008 62.300 -0.143 0.000 0.841 23 V CB 1.783 33.571 31.823 -0.058 0.000 0.991 23 V HN 0.644 nan 8.190 nan 0.000 0.437 24 L N 2.198 123.357 121.223 -0.106 0.000 3.069 24 L HA 0.372 4.712 4.340 0.000 0.000 0.271 24 L C -0.024 176.816 176.870 -0.051 0.000 1.201 24 L CA -0.462 54.334 54.840 -0.072 0.000 1.015 24 L CB 0.294 42.301 42.059 -0.087 0.000 1.371 24 L HN 0.518 nan 8.230 nan 0.000 0.574 25 D N 1.810 122.182 120.400 -0.046 0.000 2.629 25 D HA -0.076 4.564 4.640 0.000 0.000 0.228 25 D C 0.693 176.983 176.300 -0.016 0.000 1.127 25 D CA 0.876 54.861 54.000 -0.026 0.000 0.855 25 D CB 0.176 40.969 40.800 -0.011 0.000 1.180 25 D HN 0.269 nan 8.370 nan 0.000 0.484 26 N N -1.268 117.425 118.700 -0.012 0.000 2.936 26 N HA -0.221 4.519 4.740 0.000 0.000 0.236 26 N C -0.108 175.397 175.510 -0.008 0.000 0.930 26 N CA 0.828 53.873 53.050 -0.007 0.000 0.966 26 N CB -0.820 37.665 38.487 -0.003 0.000 1.090 26 N HN 0.517 nan 8.380 nan 0.000 0.592 27 S N 0.422 116.115 115.700 -0.012 0.000 2.641 27 S HA 0.420 4.890 4.470 0.000 0.000 0.261 27 S C 0.256 174.851 174.600 -0.010 0.000 1.257 27 S CA -0.539 57.655 58.200 -0.010 0.000 0.983 27 S CB 1.273 64.465 63.200 -0.012 0.000 0.990 27 S HN 0.197 nan 8.310 nan 0.000 0.572 28 R N 1.243 121.739 120.500 -0.008 0.000 2.255 28 R HA 0.397 4.737 4.340 0.000 0.000 0.326 28 R C 0.057 176.351 176.300 -0.010 0.000 0.986 28 R CA -0.323 55.773 56.100 -0.008 0.000 0.847 28 R CB 1.435 31.733 30.300 -0.004 0.000 1.111 28 R HN 0.870 nan 8.270 nan 0.000 0.452 29 S N 2.051 117.743 115.700 -0.012 0.000 2.593 29 S HA 0.034 4.504 4.470 0.000 0.000 0.269 29 S C 0.417 175.011 174.600 -0.009 0.000 1.334 29 S CA -0.819 57.373 58.200 -0.014 0.000 1.015 29 S CB 0.900 64.090 63.200 -0.016 0.000 0.912 29 S HN 0.552 nan 8.310 nan 0.000 0.541 30 N N 1.555 120.250 118.700 -0.009 0.000 2.406 30 N HA -0.002 4.738 4.740 0.000 0.000 0.269 30 N C -0.374 175.133 175.510 -0.006 0.000 1.210 30 N CA 0.261 53.307 53.050 -0.006 0.000 0.966 30 N CB -0.972 37.513 38.487 -0.004 0.000 1.293 30 N HN 0.818 nan 8.380 nan 0.000 0.491 31 E N 2.185 122.382 120.200 -0.005 0.000 2.202 31 E HA -0.269 4.081 4.350 0.000 0.000 0.214 31 E C 0.799 177.395 176.600 -0.005 0.000 1.303 31 E CA 0.701 57.099 56.400 -0.004 0.000 0.714 31 E CB -1.397 28.301 29.700 -0.003 0.000 1.130 31 E HN 0.949 nan 8.360 nan 0.000 0.356 32 G N -0.524 108.272 108.800 -0.007 0.000 2.195 32 G HA2 -0.324 3.636 3.960 0.000 0.000 0.246 32 G HA3 -0.324 3.636 3.960 0.000 0.000 0.246 32 G C 0.195 175.090 174.900 -0.009 0.000 0.984 32 G CA 0.490 45.585 45.100 -0.007 0.000 0.633 32 G HN 0.238 nan 8.290 nan 0.000 0.525 33 K N 0.122 120.517 120.400 -0.009 0.000 2.203 33 K HA 0.648 4.968 4.320 0.000 0.000 0.251 33 K C 0.483 177.073 176.600 -0.015 0.000 0.944 33 K CA -0.911 55.369 56.287 -0.011 0.000 0.829 33 K CB 1.782 34.278 32.500 -0.008 0.000 1.125 33 K HN 0.153 nan 8.250 nan 0.000 0.430 34 L N 1.857 123.067 121.223 -0.021 0.000 2.490 34 L HA 0.077 4.417 4.340 0.000 0.000 0.274 34 L C 0.547 177.405 176.870 -0.020 0.000 1.201 34 L CA 0.621 55.443 54.840 -0.029 0.000 0.869 34 L CB 0.027 42.061 42.059 -0.042 0.000 1.123 34 L HN 0.574 nan 8.230 nan 0.000 0.484 35 E N 1.195 121.383 120.200 -0.020 0.000 2.248 35 E HA 0.424 4.774 4.350 0.000 0.000 0.267 35 E C 0.535 177.134 176.600 -0.001 0.000 0.877 35 E CA 0.081 56.477 56.400 -0.006 0.000 0.759 35 E CB 1.683 31.381 29.700 -0.003 0.000 1.182 35 E HN 0.725 nan 8.360 nan 0.000 0.418 36 G N 3.449 112.261 108.800 0.020 0.000 2.184 36 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 36 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 36 G C 0.002 174.946 174.900 0.073 0.000 0.975 36 G CA 0.241 45.373 45.100 0.054 0.000 0.642 36 G HN 0.447 nan 8.290 nan 0.000 0.536 37 L N 1.890 123.117 121.223 0.006 0.000 2.275 37 L HA 0.624 4.964 4.340 0.000 0.000 0.288 37 L C 0.940 177.855 176.870 0.076 0.000 1.046 37 L CA 0.228 55.039 54.840 -0.050 0.000 0.805 37 L CB 1.441 43.405 42.059 -0.158 0.000 1.193 37 L HN 0.426 nan 8.230 nan 0.000 0.426 38 T N -2.465 112.237 114.554 0.247 0.000 2.887 38 T HA 0.239 4.589 4.350 0.000 0.000 0.292 38 T C 0.262 175.114 174.700 0.254 0.000 1.087 38 T CA -0.790 61.436 62.100 0.211 0.000 1.009 38 T CB 1.712 70.686 68.868 0.175 0.000 1.203 38 T HN 0.571 nan 8.240 nan 0.000 0.518 39 D N -0.676 119.809 120.400 0.142 0.000 2.338 39 D HA -0.009 4.631 4.640 0.000 0.000 0.239 39 D C 0.979 177.337 176.300 0.097 0.000 1.095 39 D CA 0.148 54.219 54.000 0.119 0.000 0.888 39 D CB -0.202 40.638 40.800 0.068 0.000 0.899 39 D HN 0.760 nan 8.370 nan 0.000 0.525 40 E N -0.655 119.592 120.200 0.079 0.000 2.274 40 E HA -0.055 4.295 4.350 0.000 0.000 0.194 40 E C 0.071 176.593 176.600 -0.130 0.000 0.996 40 E CA 0.324 56.685 56.400 -0.065 0.000 0.840 40 E CB -0.116 29.472 29.700 -0.187 0.000 0.772 40 E HN 0.319 nan 8.360 nan 0.000 0.491 41 F N 2.000 121.953 119.950 0.004 0.000 2.666 41 F HA 0.057 4.585 4.527 0.001 0.000 0.362 41 F C 1.237 177.041 175.800 0.007 0.000 1.190 41 F CA 0.035 58.038 58.000 0.004 0.000 1.328 41 F CB -0.218 38.782 39.000 -0.001 0.000 1.682 41 F HN 0.041 nan 8.300 nan 0.000 0.623 42 E N -0.799 119.459 120.200 0.096 0.000 2.482 42 E HA -0.100 4.250 4.350 0.000 0.000 0.196 42 E C 0.898 177.541 176.600 0.071 0.000 1.047 42 E CA 0.700 57.144 56.400 0.073 0.000 0.869 42 E CB -0.054 29.666 29.700 0.034 0.000 0.836 42 E HN 0.593 nan 8.360 nan 0.000 0.520 43 E N 0.488 120.738 120.200 0.084 0.000 2.538 43 E HA 0.107 4.457 4.350 0.000 0.000 0.207 43 E C -0.411 176.250 176.600 0.100 0.000 1.002 43 E CA -0.425 56.020 56.400 0.075 0.000 0.952 43 E CB 0.550 30.281 29.700 0.052 0.000 1.031 43 E HN 0.088 nan 8.360 nan 0.000 0.476 44 L N 1.760 123.065 121.223 0.136 0.000 2.418 44 L HA 0.020 4.360 4.340 0.000 0.000 0.274 44 L C 0.684 177.610 176.870 0.094 0.000 1.135 44 L CA 0.988 55.904 54.840 0.126 0.000 0.870 44 L CB 0.404 42.540 42.059 0.128 0.000 1.154 44 L HN 0.001 nan 8.230 nan 0.000 0.462 45 E N 4.140 124.405 120.200 0.108 0.000 2.399 45 E HA 0.081 4.431 4.350 0.000 0.000 0.205 45 E C -0.789 175.927 176.600 0.194 0.000 0.906 45 E CA 0.100 56.573 56.400 0.122 0.000 0.998 45 E CB 0.761 30.524 29.700 0.106 0.000 1.002 45 E HN 0.418 nan 8.360 nan 0.000 0.501 46 F N 1.902 121.853 119.950 0.003 0.000 2.579 46 F HA 0.439 4.966 4.527 -0.000 0.000 0.325 46 F C -1.757 174.031 175.800 -0.020 0.000 1.162 46 F CA -1.568 56.426 58.000 -0.010 0.000 0.946 46 F CB 1.327 40.316 39.000 -0.018 0.000 1.211 46 F HN -0.223 nan 8.300 nan 0.000 0.447 47 L N 5.542 126.487 121.223 -0.463 0.000 2.349 47 L HA 0.660 5.000 4.340 0.000 0.000 0.278 47 L C -1.111 175.405 176.870 -0.589 0.000 0.996 47 L CA -0.062 54.472 54.840 -0.511 0.000 0.825 47 L CB 1.704 43.607 42.059 -0.261 0.000 1.243 47 L HN 0.561 nan 8.230 nan 0.000 0.412 48 S N 2.418 117.744 115.700 -0.625 0.000 2.530 48 S HA 0.653 5.123 4.470 0.000 0.000 0.322 48 S C -0.098 174.378 174.600 -0.206 0.000 1.085 48 S CA -0.094 57.878 58.200 -0.380 0.000 1.096 48 S CB 0.441 63.419 63.200 -0.371 0.000 0.988 48 S HN 0.781 nan 8.310 nan 0.000 0.466 49 T N 3.030 117.507 114.554 -0.127 0.000 3.585 49 T HA 0.442 4.792 4.350 0.000 0.000 0.252 49 T C 0.004 174.677 174.700 -0.045 0.000 1.382 49 T CA -0.457 61.591 62.100 -0.086 0.000 1.584 49 T CB -0.812 68.005 68.868 -0.085 0.000 0.892 49 T HN 0.490 nan 8.240 nan 0.000 0.671 50 I N 2.681 123.234 120.570 -0.030 0.000 2.588 50 I HA 0.172 4.342 4.170 0.000 0.000 0.283 50 I C 1.215 177.328 176.117 -0.006 0.000 1.119 50 I CA -0.078 61.220 61.300 -0.004 0.000 1.419 50 I CB 0.307 38.314 38.000 0.012 0.000 1.394 50 I HN 0.726 nan 8.210 nan 0.000 0.562 51 N N 4.518 123.218 118.700 -0.000 0.000 2.696 51 N HA -0.153 4.587 4.740 0.000 0.000 0.256 51 N C 0.202 175.708 175.510 -0.006 0.000 1.031 51 N CA 0.522 53.572 53.050 -0.001 0.000 0.730 51 N CB -0.032 38.457 38.487 0.002 0.000 0.894 51 N HN 0.603 nan 8.380 nan 0.000 0.544 52 V N -1.701 118.207 119.914 -0.010 0.000 3.276 52 V HA 0.500 4.620 4.120 0.000 0.000 0.319 52 V C 1.424 177.511 176.094 -0.011 0.000 1.427 52 V CA 0.827 63.118 62.300 -0.014 0.000 1.102 52 V CB 0.377 32.186 31.823 -0.023 0.000 1.020 52 V HN 0.541 nan 8.190 nan 0.000 0.456 53 G N 1.145 109.941 108.800 -0.007 0.000 2.198 53 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 53 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 53 G C -0.014 174.882 174.900 -0.007 0.000 1.025 53 G CA 0.510 45.607 45.100 -0.006 0.000 0.769 53 G HN 0.605 nan 8.290 nan 0.000 0.507 54 L N 0.528 121.746 121.223 -0.009 0.000 2.455 54 L HA 0.260 4.600 4.340 0.000 0.000 0.272 54 L C 1.873 178.739 176.870 -0.006 0.000 1.174 54 L CA 1.102 55.936 54.840 -0.009 0.000 0.869 54 L CB 0.779 42.830 42.059 -0.012 0.000 1.130 54 L HN 0.428 nan 8.230 nan 0.000 0.474 55 T N -2.120 112.430 114.554 -0.006 0.000 2.985 55 T HA 0.118 4.468 4.350 0.000 0.000 0.254 55 T C 0.467 175.164 174.700 -0.004 0.000 1.021 55 T CA -0.200 61.898 62.100 -0.004 0.000 0.957 55 T CB 0.500 69.366 68.868 -0.003 0.000 1.047 55 T HN 0.435 nan 8.240 nan 0.000 0.511 56 S N 0.700 116.396 115.700 -0.006 0.000 2.537 56 S HA 0.554 5.024 4.470 0.000 0.000 0.271 56 S C -0.437 174.158 174.600 -0.008 0.000 1.148 56 S CA -0.943 57.254 58.200 -0.006 0.000 0.868 56 S CB 1.254 64.451 63.200 -0.005 0.000 1.115 56 S HN 0.499 nan 8.310 nan 0.000 0.461 57 I N 1.776 122.341 120.570 -0.008 0.000 4.009 57 I HA 0.544 4.714 4.170 0.000 0.000 0.331 57 I C 1.518 177.630 176.117 -0.008 0.000 1.462 57 I CA -0.164 61.130 61.300 -0.010 0.000 1.117 57 I CB 0.195 38.188 38.000 -0.010 0.000 1.091 57 I HN 0.531 nan 8.210 nan 0.000 0.410 58 A N 3.050 125.867 122.820 -0.005 0.000 2.032 58 A HA -0.226 4.094 4.320 0.000 0.000 0.221 58 A C 1.594 179.177 177.584 -0.002 0.000 1.165 58 A CA 2.102 54.137 52.037 -0.003 0.000 0.645 58 A CB -0.802 18.197 19.000 -0.002 0.000 0.807 58 A HN 0.777 nan 8.150 nan 0.000 0.453 59 N N -0.148 118.550 118.700 -0.004 0.000 2.453 59 N HA 0.168 4.908 4.740 0.000 0.000 0.270 59 N C -0.315 175.191 175.510 -0.006 0.000 1.195 59 N CA -0.258 52.791 53.050 -0.003 0.000 0.902 59 N CB -0.301 38.184 38.487 -0.003 0.000 1.186 59 N HN 0.393 nan 8.380 nan 0.000 0.510 60 L N 1.766 122.984 121.223 -0.008 0.000 2.455 60 L HA 0.247 4.587 4.340 0.000 0.000 0.272 60 L C -1.889 174.981 176.870 0.000 0.000 1.174 60 L CA -0.817 54.016 54.840 -0.012 0.000 0.869 60 L CB 0.941 42.993 42.059 -0.012 0.000 1.130 60 L HN 0.099 nan 8.230 nan 0.000 0.474 61 P HA 0.159 nan 4.420 nan 0.000 0.278 61 P C -1.246 176.070 177.300 0.028 0.000 1.266 61 P CA -0.736 62.379 63.100 0.025 0.000 0.807 61 P CB 0.713 32.442 31.700 0.048 0.000 1.094 62 K N 1.009 121.430 120.400 0.036 0.000 2.436 62 K HA 0.200 4.520 4.320 0.000 0.000 0.282 62 K C -0.231 176.399 176.600 0.049 0.000 1.044 62 K CA 0.300 56.609 56.287 0.036 0.000 1.028 62 K CB -0.337 32.183 32.500 0.034 0.000 0.919 62 K HN 0.385 nan 8.250 nan 0.000 0.474 63 L N 3.939 125.187 121.223 0.042 0.000 2.481 63 L HA 0.186 4.526 4.340 0.000 0.000 0.255 63 L C 0.423 177.320 176.870 0.046 0.000 1.192 63 L CA -0.492 54.379 54.840 0.051 0.000 0.924 63 L CB 0.801 42.881 42.059 0.035 0.000 1.179 63 L HN 0.542 nan 8.230 nan 0.000 0.491 64 N N 0.676 119.404 118.700 0.046 0.000 2.512 64 N HA -0.026 4.714 4.740 0.000 0.000 0.183 64 N C 1.121 176.657 175.510 0.043 0.000 1.073 64 N CA 0.924 53.998 53.050 0.040 0.000 0.911 64 N CB 0.356 38.864 38.487 0.035 0.000 0.964 64 N HN 0.451 nan 8.380 nan 0.000 0.447 65 K N -0.032 120.399 120.400 0.052 0.000 2.358 65 K HA 0.134 4.454 4.320 0.000 0.000 0.200 65 K C -0.084 176.553 176.600 0.062 0.000 1.030 65 K CA -0.404 55.916 56.287 0.054 0.000 1.097 65 K CB 0.516 33.049 32.500 0.056 0.000 0.862 65 K HN 0.001 nan 8.250 nan 0.000 0.534 66 L N 1.645 122.905 121.223 0.061 0.000 2.462 66 L HA -0.020 4.320 4.340 0.000 0.000 0.272 66 L C 0.857 177.775 176.870 0.080 0.000 1.166 66 L CA 0.900 55.781 54.840 0.067 0.000 0.880 66 L CB 0.610 42.697 42.059 0.047 0.000 1.142 66 L HN -0.092 nan 8.230 nan 0.000 0.473 67 K N 2.676 123.139 120.400 0.105 0.000 2.367 67 K HA 0.205 4.525 4.320 0.000 0.000 0.198 67 K C -0.197 176.500 176.600 0.162 0.000 1.132 67 K CA 0.130 56.489 56.287 0.119 0.000 0.941 67 K CB 0.455 33.016 32.500 0.101 0.000 1.052 67 K HN 0.486 nan 8.250 nan 0.000 0.507 68 K N 1.551 122.068 120.400 0.194 0.000 2.545 68 K HA 0.297 4.617 4.320 0.000 0.000 0.252 68 K C -1.751 175.014 176.600 0.276 0.000 0.948 68 K CA -0.414 56.026 56.287 0.256 0.000 0.827 68 K CB 1.197 33.826 32.500 0.216 0.000 1.128 68 K HN -0.046 nan 8.250 nan 0.000 0.429 69 L N 4.051 125.386 121.223 0.185 0.000 2.319 69 L HA 0.399 4.739 4.340 0.000 0.000 0.281 69 L C -0.832 176.098 176.870 0.100 0.000 1.005 69 L CA -0.538 54.357 54.840 0.092 0.000 0.828 69 L CB 1.570 43.659 42.059 0.049 0.000 1.227 69 L HN 0.743 nan 8.230 nan 0.000 0.415 70 E N 6.034 126.272 120.200 0.064 0.000 2.081 70 E HA 0.258 4.608 4.350 0.000 0.000 0.281 70 E C -0.122 176.489 176.600 0.017 0.000 0.986 70 E CA -0.233 56.211 56.400 0.074 0.000 0.796 70 E CB 1.490 31.254 29.700 0.106 0.000 1.085 70 E HN 0.627 nan 8.360 nan 0.000 0.398 71 L N 1.786 123.029 121.223 0.033 0.000 3.168 71 L HA 0.192 4.532 4.340 0.000 0.000 0.277 71 L C 0.639 177.527 176.870 0.029 0.000 1.245 71 L CA -0.241 54.608 54.840 0.015 0.000 1.035 71 L CB 0.565 42.630 42.059 0.009 0.000 1.399 71 L HN 0.157 nan 8.230 nan 0.000 0.580 72 S N 0.817 116.547 115.700 0.050 0.000 2.554 72 S HA -0.066 4.404 4.470 0.000 0.000 0.290 72 S C 0.316 174.939 174.600 0.039 0.000 1.309 72 S CA 0.326 58.562 58.200 0.060 0.000 1.047 72 S CB 0.067 63.313 63.200 0.077 0.000 0.828 72 S HN 0.484 nan 8.310 nan 0.000 0.509 73 D N 1.542 121.966 120.400 0.040 0.000 2.699 73 D HA -0.128 4.512 4.640 0.000 0.000 0.239 73 D C -0.169 176.140 176.300 0.016 0.000 1.136 73 D CA 0.915 54.931 54.000 0.026 0.000 0.668 73 D CB -1.384 39.429 40.800 0.022 0.000 1.060 73 D HN 0.468 nan 8.370 nan 0.000 0.429 74 N N -0.505 118.204 118.700 0.015 0.000 3.167 74 N HA 0.427 5.167 4.740 0.000 0.000 0.323 74 N C 0.437 175.952 175.510 0.007 0.000 1.478 74 N CA -0.703 52.352 53.050 0.007 0.000 0.753 74 N CB 1.063 39.552 38.487 0.003 0.000 1.721 74 N HN -0.068 nan 8.380 nan 0.000 0.618 75 R N 0.383 120.885 120.500 0.003 0.000 2.652 75 R HA 0.320 4.660 4.340 0.000 0.000 0.372 75 R C -0.428 175.873 176.300 0.001 0.000 1.104 75 R CA -0.232 55.870 56.100 0.002 0.000 1.072 75 R CB 0.421 30.722 30.300 0.001 0.000 1.367 75 R HN 0.198 nan 8.270 nan 0.000 0.577 76 V N 1.812 121.727 119.914 0.002 0.000 2.599 76 V HA -0.075 4.045 4.120 0.000 0.000 0.300 76 V C 1.243 177.337 176.094 0.001 0.000 1.034 76 V CA 1.023 63.323 62.300 0.001 0.000 1.115 76 V CB 1.418 33.242 31.823 0.001 0.000 0.934 76 V HN 0.464 nan 8.190 nan 0.000 0.485 77 S N 1.851 117.551 115.700 -0.000 0.000 2.733 77 S HA 0.572 5.042 4.470 0.000 0.000 0.247 77 S C 0.377 174.976 174.600 -0.001 0.000 1.043 77 S CA 0.195 58.394 58.200 -0.001 0.000 1.066 77 S CB 0.900 64.099 63.200 -0.001 0.000 1.045 77 S HN 1.306 nan 8.310 nan 0.000 0.586 78 G N -0.371 108.428 108.800 -0.001 0.000 2.341 78 G HA2 0.489 4.449 3.960 0.000 0.000 0.299 78 G HA3 0.489 4.449 3.960 0.000 0.000 0.299 78 G C 0.295 175.194 174.900 -0.001 0.000 1.274 78 G CA 0.002 45.101 45.100 -0.001 0.000 0.853 78 G HN 1.262 nan 8.290 nan 0.000 0.493 79 G N -1.064 107.736 108.800 -0.001 0.000 2.249 79 G HA2 -0.181 3.779 3.960 0.000 0.000 0.273 79 G HA3 -0.181 3.779 3.960 0.000 0.000 0.273 79 G C 1.083 175.982 174.900 -0.001 0.000 1.036 79 G CA 0.794 45.893 45.100 -0.001 0.000 0.824 79 G HN 1.134 nan 8.290 nan 0.000 0.504 80 L N 0.335 121.557 121.223 -0.002 0.000 2.551 80 L HA 0.006 4.346 4.340 0.000 0.000 0.228 80 L C 2.738 179.608 176.870 -0.001 0.000 1.153 80 L CA 1.239 56.078 54.840 -0.002 0.000 0.851 80 L CB -0.276 41.781 42.059 -0.003 0.000 0.959 80 L HN 0.599 nan 8.230 nan 0.000 0.451 81 E N 0.323 120.522 120.200 -0.001 0.000 2.268 81 E HA -0.131 4.219 4.350 0.000 0.000 0.195 81 E C 2.005 178.606 176.600 0.002 0.000 0.995 81 E CA 0.967 57.367 56.400 0.000 0.000 0.836 81 E CB -0.518 29.182 29.700 0.000 0.000 0.763 81 E HN 0.343 nan 8.360 nan 0.000 0.491 82 V N 1.846 121.761 119.914 0.002 0.000 2.469 82 V HA -0.247 3.873 4.120 0.000 0.000 0.251 82 V C 2.582 178.678 176.094 0.004 0.000 1.064 82 V CA 1.439 63.740 62.300 0.002 0.000 1.066 82 V CB -0.556 31.267 31.823 0.001 0.000 0.667 82 V HN 0.235 nan 8.190 nan 0.000 0.461 83 L N 0.031 121.257 121.223 0.004 0.000 2.056 83 L HA -0.128 4.212 4.340 0.000 0.000 0.207 83 L C 2.665 179.540 176.870 0.009 0.000 1.078 83 L CA 1.626 56.470 54.840 0.006 0.000 0.749 83 L CB -0.773 41.290 42.059 0.006 0.000 0.901 83 L HN 0.362 nan 8.230 nan 0.000 0.433 84 A N -0.946 121.879 122.820 0.007 0.000 2.067 84 A HA -0.132 4.188 4.320 0.000 0.000 0.219 84 A C 2.192 179.781 177.584 0.010 0.000 1.158 84 A CA 1.094 53.136 52.037 0.008 0.000 0.661 84 A CB -0.200 18.803 19.000 0.005 0.000 0.801 84 A HN 0.323 nan 8.150 nan 0.000 0.452 85 E N -0.228 119.978 120.200 0.009 0.000 2.086 85 E HA -0.037 4.313 4.350 0.000 0.000 0.190 85 E C 1.433 178.040 176.600 0.012 0.000 0.975 85 E CA 0.781 57.187 56.400 0.010 0.000 0.813 85 E CB -0.022 29.683 29.700 0.008 0.000 0.768 85 E HN 0.364 nan 8.360 nan 0.000 0.457 86 K N -0.243 120.164 120.400 0.012 0.000 2.348 86 K HA 0.096 4.416 4.320 0.000 0.000 0.194 86 K C 1.049 177.660 176.600 0.018 0.000 1.052 86 K CA 0.377 56.673 56.287 0.014 0.000 1.004 86 K CB 0.809 33.315 32.500 0.011 0.000 0.873 86 K HN 0.164 nan 8.250 nan 0.000 0.523 87 C N 0.784 120.095 119.300 0.018 0.000 3.517 87 C HA 0.406 4.866 4.460 0.000 0.000 0.202 87 C C -1.592 173.414 174.990 0.026 0.000 1.370 87 C CA -1.625 57.407 59.018 0.024 0.000 1.308 87 C CB 0.730 28.485 27.740 0.024 0.000 1.840 87 C HN 0.034 nan 8.230 nan 0.000 0.525 88 P HA -0.109 nan 4.420 nan 0.000 0.225 88 P C 0.612 177.928 177.300 0.026 0.000 1.148 88 P CA 1.400 64.513 63.100 0.022 0.000 0.779 88 P CB 0.080 31.792 31.700 0.019 0.000 0.780 89 N N -0.796 117.924 118.700 0.033 0.000 2.314 89 N HA 0.087 4.827 4.740 0.000 0.000 0.200 89 N C 0.165 175.704 175.510 0.049 0.000 1.135 89 N CA -0.440 52.633 53.050 0.038 0.000 0.835 89 N CB -0.270 38.241 38.487 0.040 0.000 0.989 89 N HN 0.027 nan 8.380 nan 0.000 0.478 90 L N 1.244 122.495 121.223 0.048 0.000 2.499 90 L HA 0.024 4.364 4.340 0.000 0.000 0.273 90 L C 1.525 178.431 176.870 0.060 0.000 1.195 90 L CA 0.832 55.709 54.840 0.062 0.000 0.882 90 L CB 0.712 42.802 42.059 0.051 0.000 1.133 90 L HN 0.186 nan 8.230 nan 0.000 0.483 91 T N -0.293 114.320 114.554 0.098 0.000 2.999 91 T HA 0.215 4.565 4.350 0.000 0.000 0.247 91 T C 0.341 175.011 174.700 -0.049 0.000 1.012 91 T CA 0.086 62.223 62.100 0.061 0.000 1.048 91 T CB -0.125 68.825 68.868 0.138 0.000 1.020 91 T HN 0.546 nan 8.240 nan 0.000 0.478 92 H N 0.498 119.596 119.070 0.047 0.000 2.646 92 H HA 0.728 5.284 4.556 -0.000 0.000 0.328 92 H C -1.430 173.933 175.328 0.059 0.000 0.998 92 H CA -0.812 55.266 56.048 0.050 0.000 1.225 92 H CB 1.693 31.481 29.762 0.044 0.000 1.457 92 H HN 0.189 nan 8.280 nan 0.000 0.505 93 L N 3.141 124.434 121.223 0.116 0.000 2.381 93 L HA 0.497 4.837 4.340 0.000 0.000 0.274 93 L C -1.076 175.844 176.870 0.083 0.000 0.988 93 L CA -0.525 54.369 54.840 0.089 0.000 0.824 93 L CB 1.462 43.546 42.059 0.042 0.000 1.263 93 L HN 0.546 nan 8.230 nan 0.000 0.410 94 N N 4.926 123.683 118.700 0.096 0.000 2.476 94 N HA 0.361 5.101 4.740 0.000 0.000 0.257 94 N C -0.329 175.224 175.510 0.071 0.000 0.970 94 N CA -0.208 52.900 53.050 0.096 0.000 0.938 94 N CB 1.166 39.736 38.487 0.137 0.000 1.144 94 N HN 0.822 nan 8.380 nan 0.000 0.500 95 L N 1.198 122.452 121.223 0.051 0.000 2.808 95 L HA 0.273 4.613 4.340 0.000 0.000 0.246 95 L C 0.506 177.408 176.870 0.055 0.000 1.153 95 L CA -0.118 54.746 54.840 0.040 0.000 0.956 95 L CB 0.112 42.183 42.059 0.019 0.000 1.270 95 L HN 0.349 nan 8.230 nan 0.000 0.528 96 S N 0.298 116.055 115.700 0.095 0.000 2.553 96 S HA 0.084 4.554 4.470 0.000 0.000 0.293 96 S C 1.410 176.070 174.600 0.100 0.000 1.296 96 S CA 0.939 59.226 58.200 0.145 0.000 1.046 96 S CB 0.430 63.798 63.200 0.281 0.000 0.810 96 S HN 0.671 nan 8.310 nan 0.000 0.505 97 G N 2.189 111.044 108.800 0.092 0.000 2.196 97 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 97 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 97 G C 0.151 175.072 174.900 0.034 0.000 0.975 97 G CA 0.277 45.411 45.100 0.057 0.000 0.648 97 G HN 0.666 nan 8.290 nan 0.000 0.538 98 N N -0.196 118.522 118.700 0.031 0.000 2.413 98 N HA 0.313 5.053 4.740 0.000 0.000 0.266 98 N C 0.246 175.761 175.510 0.009 0.000 1.238 98 N CA -0.419 52.642 53.050 0.018 0.000 0.972 98 N CB 0.366 38.863 38.487 0.017 0.000 1.210 98 N HN -0.083 nan 8.380 nan 0.000 0.547 99 K N 1.769 122.171 120.400 0.005 0.000 3.001 99 K HA 0.285 4.605 4.320 0.000 0.000 0.257 99 K C -0.403 176.196 176.600 -0.002 0.000 1.290 99 K CA -0.173 56.114 56.287 -0.000 0.000 1.252 99 K CB -0.432 32.068 32.500 -0.001 0.000 1.656 99 K HN 0.360 nan 8.250 nan 0.000 0.351 100 I N 1.800 122.369 120.570 -0.002 0.000 2.301 100 I HA 0.120 4.290 4.170 0.000 0.000 0.292 100 I C 1.149 177.262 176.117 -0.007 0.000 1.046 100 I CA -0.027 61.272 61.300 -0.002 0.000 1.282 100 I CB 1.023 39.023 38.000 0.001 0.000 1.409 100 I HN 0.126 nan 8.210 nan 0.000 0.484 101 K N 3.259 123.656 120.400 -0.005 0.000 2.335 101 K HA 0.073 4.393 4.320 0.000 0.000 0.195 101 K C -0.290 176.308 176.600 -0.003 0.000 1.058 101 K CA 0.359 56.642 56.287 -0.008 0.000 0.988 101 K CB 0.464 32.961 32.500 -0.006 0.000 0.880 101 K HN 0.758 nan 8.250 nan 0.000 0.513 102 D N -1.931 118.472 120.400 0.005 0.000 2.768 102 D HA 0.090 4.730 4.640 0.000 0.000 0.327 102 D C 0.554 176.865 176.300 0.018 0.000 1.302 102 D CA -0.770 53.239 54.000 0.014 0.000 0.897 102 D CB 0.232 41.037 40.800 0.008 0.000 1.420 102 D HN -0.229 nan 8.370 nan 0.000 0.494 103 L N 0.019 121.254 121.223 0.019 0.000 2.093 103 L HA -0.103 4.237 4.340 0.000 0.000 0.208 103 L C 2.415 179.286 176.870 0.002 0.000 1.085 103 L CA 1.720 56.566 54.840 0.011 0.000 0.755 103 L CB -0.535 41.528 42.059 0.008 0.000 0.904 103 L HN 0.603 nan 8.230 nan 0.000 0.435 104 S N -1.161 114.540 115.700 0.002 0.000 2.400 104 S HA -0.246 4.224 4.470 0.000 0.000 0.232 104 S C 2.072 176.671 174.600 -0.002 0.000 1.025 104 S CA 1.946 60.146 58.200 -0.000 0.000 0.993 104 S CB -0.491 62.709 63.200 0.000 0.000 0.808 104 S HN 0.506 nan 8.310 nan 0.000 0.478 105 T N 1.021 115.575 114.554 -0.001 0.000 3.014 105 T HA 0.121 4.471 4.350 0.000 0.000 0.263 105 T C 1.596 176.293 174.700 -0.004 0.000 1.078 105 T CA 0.836 62.935 62.100 -0.002 0.000 1.135 105 T CB -0.682 68.186 68.868 -0.000 0.000 0.895 105 T HN 0.700 nan 8.240 nan 0.000 0.480 106 I N -0.531 120.036 120.570 -0.006 0.000 3.793 106 I HA 0.349 4.519 4.170 0.000 0.000 0.315 106 I C 2.077 178.182 176.117 -0.020 0.000 1.275 106 I CA 0.542 61.834 61.300 -0.014 0.000 1.214 106 I CB -0.397 37.592 38.000 -0.018 0.000 1.018 106 I HN 0.244 nan 8.210 nan 0.000 0.439 107 E N 2.992 123.183 120.200 -0.016 0.000 2.085 107 E HA -0.154 4.196 4.350 0.000 0.000 0.194 107 E C -0.550 176.042 176.600 -0.013 0.000 0.994 107 E CA 1.426 57.816 56.400 -0.016 0.000 0.801 107 E CB -1.283 28.410 29.700 -0.011 0.000 0.743 107 E HN 0.337 nan 8.360 nan 0.000 0.453 108 P HA -0.154 nan 4.420 nan 0.000 0.222 108 P C 0.772 178.067 177.300 -0.009 0.000 1.142 108 P CA 1.097 64.192 63.100 -0.007 0.000 0.788 108 P CB -0.087 31.610 31.700 -0.005 0.000 0.767 109 L N -0.176 121.039 121.223 -0.014 0.000 2.551 109 L HA -0.060 4.280 4.340 0.000 0.000 0.228 109 L C 2.297 179.156 176.870 -0.017 0.000 1.153 109 L CA 0.748 55.578 54.840 -0.016 0.000 0.851 109 L CB -0.882 41.162 42.059 -0.025 0.000 0.959 109 L HN 0.142 nan 8.230 nan 0.000 0.451 110 K N 0.754 121.145 120.400 -0.016 0.000 2.362 110 K HA -0.128 4.192 4.320 0.000 0.000 0.200 110 K C 1.308 177.904 176.600 -0.006 0.000 1.046 110 K CA 0.972 57.251 56.287 -0.013 0.000 0.952 110 K CB -0.037 32.456 32.500 -0.012 0.000 0.753 110 K HN 0.319 nan 8.250 nan 0.000 0.466 111 K N 0.943 121.341 120.400 -0.005 0.000 2.426 111 K HA 0.141 4.461 4.320 0.000 0.000 0.193 111 K C 0.384 176.985 176.600 0.002 0.000 1.028 111 K CA 0.049 56.336 56.287 -0.000 0.000 1.047 111 K CB 0.146 32.646 32.500 0.001 0.000 0.821 111 K HN 0.169 nan 8.250 nan 0.000 0.513 112 L N 2.471 123.694 121.223 -0.000 0.000 2.404 112 L HA 0.056 4.396 4.340 0.000 0.000 0.277 112 L C 1.186 178.058 176.870 0.003 0.000 1.184 112 L CA -0.095 54.747 54.840 0.003 0.000 1.013 112 L CB 0.168 42.227 42.059 0.001 0.000 1.318 112 L HN 0.138 nan 8.230 nan 0.000 0.435 113 E N 1.040 121.244 120.200 0.007 0.000 2.204 113 E HA -0.162 4.188 4.350 0.000 0.000 0.195 113 E C 0.783 177.389 176.600 0.010 0.000 0.990 113 E CA 0.879 57.284 56.400 0.008 0.000 0.821 113 E CB 0.169 29.874 29.700 0.009 0.000 0.750 113 E HN 0.645 nan 8.360 nan 0.000 0.477 114 N N 0.647 119.354 118.700 0.012 0.000 2.236 114 N HA 0.022 4.762 4.740 0.000 0.000 0.196 114 N C 0.027 175.541 175.510 0.007 0.000 1.114 114 N CA -0.100 52.960 53.050 0.016 0.000 0.859 114 N CB 0.386 38.889 38.487 0.026 0.000 0.982 114 N HN 0.067 nan 8.380 nan 0.000 0.493 115 L N 2.160 123.381 121.223 -0.002 0.000 2.654 115 L HA -0.045 4.295 4.340 0.000 0.000 0.271 115 L C 1.395 178.244 176.870 -0.036 0.000 1.169 115 L CA 0.738 55.564 54.840 -0.024 0.000 0.947 115 L CB 0.380 42.424 42.059 -0.024 0.000 1.232 115 L HN 0.019 nan 8.230 nan 0.000 0.486 116 K N 2.063 122.411 120.400 -0.085 0.000 2.313 116 K HA 0.166 4.486 4.320 0.000 0.000 0.197 116 K C 0.148 176.707 176.600 -0.068 0.000 1.061 116 K CA 0.227 56.474 56.287 -0.067 0.000 0.980 116 K CB 0.422 32.872 32.500 -0.083 0.000 0.888 116 K HN 0.554 nan 8.250 nan 0.000 0.502 117 S N 0.542 116.113 115.700 -0.214 0.000 2.614 117 S HA 0.543 5.013 4.470 0.000 0.000 0.288 117 S C -1.964 172.586 174.600 -0.085 0.000 1.137 117 S CA -0.881 57.229 58.200 -0.150 0.000 0.992 117 S CB 1.171 64.111 63.200 -0.433 0.000 1.026 117 S HN 0.211 nan 8.310 nan 0.000 0.486 118 L N 4.109 125.312 121.223 -0.034 0.000 2.436 118 L HA 0.751 5.091 4.340 0.000 0.000 0.268 118 L C -1.759 175.069 176.870 -0.070 0.000 0.974 118 L CA -0.188 54.622 54.840 -0.050 0.000 0.826 118 L CB 2.131 44.134 42.059 -0.094 0.000 1.291 118 L HN 0.538 nan 8.230 nan 0.000 0.406 119 D N 5.075 125.437 120.400 -0.063 0.000 2.362 119 D HA 0.532 5.172 4.640 0.000 0.000 0.247 119 D C -0.059 176.156 176.300 -0.143 0.000 1.050 119 D CA 0.103 53.999 54.000 -0.173 0.000 0.839 119 D CB 2.438 43.206 40.800 -0.054 0.000 1.283 119 D HN 0.576 nan 8.370 nan 0.000 0.477 120 L N 1.684 122.759 121.223 -0.247 0.000 3.431 120 L HA 0.291 4.631 4.340 0.000 0.000 0.316 120 L C -0.045 176.786 176.870 -0.064 0.000 1.305 120 L CA -0.404 54.380 54.840 -0.093 0.000 0.995 120 L CB 0.213 42.263 42.059 -0.015 0.000 1.411 120 L HN 0.234 nan 8.230 nan 0.000 0.610 121 F N 1.746 121.720 119.950 0.040 0.000 2.629 121 F HA -0.069 4.458 4.527 -0.000 0.000 0.377 121 F C 1.320 177.112 175.800 -0.014 0.000 1.101 121 F CA 0.587 58.597 58.000 0.017 0.000 1.301 121 F CB 0.253 39.275 39.000 0.037 0.000 1.062 121 F HN 0.302 nan 8.300 nan 0.000 0.583 122 N N -0.298 118.502 118.700 0.166 0.000 2.828 122 N HA -0.222 4.518 4.740 0.000 0.000 0.248 122 N C -0.661 174.858 175.510 0.015 0.000 1.044 122 N CA 0.619 53.709 53.050 0.067 0.000 0.851 122 N CB -1.795 36.735 38.487 0.071 0.000 1.136 122 N HN 0.400 nan 8.380 nan 0.000 0.572 123 C N 0.974 120.266 119.300 -0.013 0.000 2.534 123 C HA 0.137 4.597 4.460 0.000 0.000 0.385 123 C C 2.268 177.209 174.990 -0.082 0.000 1.264 123 C CA -0.624 58.371 59.018 -0.038 0.000 2.342 123 C CB 0.800 28.518 27.740 -0.037 0.000 2.564 123 C HN 0.335 nan 8.230 nan 0.000 0.603 124 E N 0.419 120.583 120.200 -0.059 0.000 2.118 124 E HA -0.187 4.163 4.350 0.000 0.000 0.195 124 E C 1.962 178.505 176.600 -0.095 0.000 0.992 124 E CA 1.040 57.401 56.400 -0.066 0.000 0.804 124 E CB 0.030 29.708 29.700 -0.037 0.000 0.741 124 E HN 0.633 nan 8.360 nan 0.000 0.458 125 V N 0.867 120.727 119.914 -0.090 0.000 2.469 125 V HA -0.249 3.871 4.120 0.000 0.000 0.251 125 V C 1.930 177.868 176.094 -0.260 0.000 1.064 125 V CA 2.246 64.501 62.300 -0.076 0.000 1.066 125 V CB -0.496 31.336 31.823 0.015 0.000 0.667 125 V HN 0.313 nan 8.190 nan 0.000 0.461 126 T N 1.026 115.272 114.554 -0.514 0.000 2.918 126 T HA -0.153 4.197 4.350 0.000 0.000 0.271 126 T C 1.458 175.833 174.700 -0.541 0.000 1.104 126 T CA 1.613 63.131 62.100 -0.970 0.000 1.114 126 T CB -0.475 68.049 68.868 -0.573 0.000 0.855 126 T HN 0.602 nan 8.240 nan 0.000 0.518 127 N N 0.632 119.178 118.700 -0.256 0.000 2.398 127 N HA 0.076 4.816 4.740 0.000 0.000 0.188 127 N C 0.009 175.486 175.510 -0.054 0.000 1.122 127 N CA 0.019 52.997 53.050 -0.121 0.000 0.866 127 N CB -0.037 38.405 38.487 -0.075 0.000 0.970 127 N HN 0.281 nan 8.380 nan 0.000 0.462 128 L N 2.232 123.439 121.223 -0.027 0.000 2.410 128 L HA 0.079 4.419 4.340 0.000 0.000 0.273 128 L C 0.156 177.077 176.870 0.085 0.000 1.152 128 L CA -0.248 54.624 54.840 0.053 0.000 0.855 128 L CB 0.048 42.175 42.059 0.114 0.000 1.129 128 L HN -0.035 nan 8.230 nan 0.000 0.463 129 N N 2.962 121.695 118.700 0.056 0.000 2.219 129 N HA -0.095 4.645 4.740 0.000 0.000 0.263 129 N C -0.018 175.538 175.510 0.075 0.000 1.269 129 N CA 0.762 53.844 53.050 0.054 0.000 0.831 129 N CB -0.236 38.272 38.487 0.034 0.000 1.059 129 N HN 0.640 nan 8.380 nan 0.000 0.475 130 D N -0.667 119.777 120.400 0.073 0.000 2.755 130 D HA -0.308 4.332 4.640 0.000 0.000 0.227 130 D C 0.412 176.762 176.300 0.084 0.000 1.211 130 D CA 0.614 54.654 54.000 0.067 0.000 0.663 130 D CB -1.696 39.125 40.800 0.035 0.000 0.983 130 D HN 0.700 nan 8.370 nan 0.000 0.407 131 Y N 0.353 120.652 120.300 -0.001 0.000 2.200 131 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 131 Y C 2.157 178.049 175.900 -0.012 0.000 1.137 131 Y CA 1.441 59.533 58.100 -0.014 0.000 1.163 131 Y CB -0.028 38.417 38.460 -0.024 0.000 0.988 131 Y HN 0.100 nan 8.280 nan 0.000 0.518 132 R N 0.367 120.667 120.500 -0.334 0.000 2.066 132 R HA -0.167 4.173 4.340 0.000 0.000 0.232 132 R C 2.371 178.639 176.300 -0.054 0.000 1.131 132 R CA 1.635 57.526 56.100 -0.348 0.000 0.955 132 R CB -0.465 29.805 30.300 -0.050 0.000 0.851 132 R HN 0.563 nan 8.270 nan 0.000 0.432 133 E N 0.932 121.136 120.200 0.008 0.000 2.077 133 E HA -0.208 4.142 4.350 0.000 0.000 0.193 133 E C 1.557 178.169 176.600 0.019 0.000 0.989 133 E CA 1.209 57.641 56.400 0.053 0.000 0.800 133 E CB 0.042 29.755 29.700 0.022 0.000 0.746 133 E HN 0.244 nan 8.360 nan 0.000 0.452 134 N N 0.373 119.048 118.700 -0.041 0.000 2.084 134 N HA -0.147 4.593 4.740 0.000 0.000 0.190 134 N C 1.987 177.440 175.510 -0.096 0.000 1.030 134 N CA 1.445 54.467 53.050 -0.046 0.000 0.849 134 N CB -0.374 38.101 38.487 -0.021 0.000 1.012 134 N HN 0.092 nan 8.380 nan 0.000 0.423 135 V N 0.811 120.586 119.914 -0.232 0.000 2.343 135 V HA -0.178 3.942 4.120 0.000 0.000 0.247 135 V C 1.900 177.812 176.094 -0.304 0.000 1.051 135 V CA 1.334 63.441 62.300 -0.321 0.000 1.036 135 V CB -0.668 30.832 31.823 -0.537 0.000 0.654 135 V HN 0.159 nan 8.190 nan 0.000 0.451 136 F N 0.124 119.980 119.950 -0.155 0.000 2.234 136 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 136 F C 2.410 178.159 175.800 -0.084 0.000 1.087 136 F CA 1.487 59.418 58.000 -0.116 0.000 1.340 136 F CB -0.258 38.669 39.000 -0.121 0.000 1.031 136 F HN 0.013 nan 8.300 nan 0.000 0.500 137 K N 0.127 120.579 120.400 0.087 0.000 2.032 137 K HA -0.214 4.106 4.320 0.000 0.000 0.209 137 K C 1.985 178.591 176.600 0.010 0.000 1.048 137 K CA 1.415 57.723 56.287 0.036 0.000 0.927 137 K CB -0.433 32.075 32.500 0.014 0.000 0.712 137 K HN 0.172 nan 8.250 nan 0.000 0.441 138 L N 0.536 121.748 121.223 -0.019 0.000 2.109 138 L HA -0.023 4.317 4.340 0.000 0.000 0.207 138 L C 0.379 177.230 176.870 -0.030 0.000 1.086 138 L CA 1.451 56.273 54.840 -0.030 0.000 0.760 138 L CB 0.221 42.250 42.059 -0.051 0.000 0.910 138 L HN 0.028 nan 8.230 nan 0.000 0.437 139 L N 1.173 122.370 121.223 -0.044 0.000 2.502 139 L HA 0.330 4.670 4.340 0.000 0.000 0.247 139 L C -1.683 175.194 176.870 0.012 0.000 1.180 139 L CA -1.077 53.741 54.840 -0.037 0.000 0.956 139 L CB 0.819 42.828 42.059 -0.083 0.000 1.282 139 L HN -0.044 nan 8.230 nan 0.000 0.470 140 P HA -0.169 nan 4.420 nan 0.000 0.234 140 P C 0.975 178.304 177.300 0.049 0.000 1.167 140 P CA 0.770 63.903 63.100 0.054 0.000 0.763 140 P CB 0.314 32.029 31.700 0.026 0.000 0.835 141 Q N -0.500 119.320 119.800 0.032 0.000 2.432 141 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 141 Q C 0.704 176.727 176.000 0.039 0.000 0.945 141 Q CA 0.209 56.028 55.803 0.026 0.000 0.924 141 Q CB -0.546 28.199 28.738 0.011 0.000 1.016 141 Q HN 0.304 nan 8.270 nan 0.000 0.503 142 L N 2.305 123.566 121.223 0.063 0.000 2.416 142 L HA 0.064 4.404 4.340 0.000 0.000 0.272 142 L C 0.730 177.709 176.870 0.180 0.000 1.161 142 L CA 0.236 55.129 54.840 0.088 0.000 0.845 142 L CB 1.153 43.221 42.059 0.015 0.000 1.119 142 L HN 0.177 nan 8.230 nan 0.000 0.464 143 T N 1.704 116.326 114.554 0.113 0.000 3.004 143 T HA 0.071 4.421 4.350 0.000 0.000 0.243 143 T C -0.210 174.412 174.700 -0.131 0.000 1.020 143 T CA 0.620 62.701 62.100 -0.031 0.000 1.145 143 T CB 0.002 68.839 68.868 -0.052 0.000 0.876 143 T HN 0.265 nan 8.240 nan 0.000 0.449 144 Y N 0.901 121.289 120.300 0.148 0.000 2.352 144 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 144 Y C -0.620 175.328 175.900 0.079 0.000 0.992 144 Y CA -1.538 56.649 58.100 0.145 0.000 1.100 144 Y CB 1.432 39.931 38.460 0.065 0.000 1.192 144 Y HN 0.014 nan 8.280 nan 0.000 0.458 145 L N 4.241 125.606 121.223 0.237 0.000 2.406 145 L HA 0.491 4.831 4.340 0.000 0.000 0.272 145 L C -0.611 176.306 176.870 0.078 0.000 0.980 145 L CA -0.612 54.228 54.840 0.001 0.000 0.831 145 L CB 1.340 43.207 42.059 -0.320 0.000 1.253 145 L HN 0.731 nan 8.230 nan 0.000 0.406 146 D N 4.414 124.763 120.400 -0.084 0.000 2.751 146 D HA -0.198 4.442 4.640 0.000 0.000 0.233 146 D C 1.090 177.548 176.300 0.264 0.000 1.149 146 D CA 1.664 55.500 54.000 -0.274 0.000 0.682 146 D CB -1.138 39.425 40.800 -0.394 0.000 1.068 146 D HN 1.301 nan 8.370 nan 0.000 0.429 147 G N -1.624 107.359 108.800 0.306 0.000 2.194 147 G HA2 -0.337 3.623 3.960 0.000 0.000 0.236 147 G HA3 -0.337 3.623 3.960 0.000 0.000 0.236 147 G C 0.008 175.083 174.900 0.292 0.000 0.987 147 G CA 0.187 45.474 45.100 0.310 0.000 0.635 147 G HN 0.454 nan 8.290 nan 0.000 0.520 148 Y N 0.710 121.208 120.300 0.330 0.000 2.364 148 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 148 Y C 0.354 176.358 175.900 0.173 0.000 0.975 148 Y CA -0.227 58.040 58.100 0.278 0.000 1.089 148 Y CB 2.243 40.810 38.460 0.180 0.000 1.192 148 Y HN 0.272 nan 8.280 nan 0.000 0.454 149 D N 0.000 120.495 120.400 0.159 0.000 6.856 149 D HA 0.000 4.640 4.640 0.000 0.000 0.175 149 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 149 D CB 0.000 40.626 40.800 -0.290 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683