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_B 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 1.575 121.776 120.200 0.002 0.000 2.338 2 E HA 0.206 3.931 4.350 -1.042 0.000 0.272 2 E C 0.512 177.114 176.600 0.003 0.000 1.029 2 E CA -0.164 56.236 56.400 0.001 0.000 0.872 2 E CB 1.569 31.269 29.700 -0.001 0.000 1.015 2 E HN 0.777 nan 8.360 nan 0.000 0.417 3 M N 3.456 123.055 119.600 -0.002 0.000 2.080 3 M HA -0.154 3.701 4.480 -1.042 0.000 0.260 3 M C 1.744 178.048 176.300 0.008 0.000 1.068 3 M CA 2.475 57.773 55.300 -0.005 0.000 1.109 3 M CB -0.338 32.252 32.600 -0.016 0.000 1.342 3 M HN 0.725 nan 8.290 nan 0.000 0.405 4 G N 0.457 109.265 108.800 0.014 0.000 2.514 4 G HA2 -0.280 3.055 3.960 -1.042 0.000 0.217 4 G HA3 -0.280 3.055 3.960 -1.042 0.000 0.217 4 G C 1.489 176.421 174.900 0.054 0.000 1.198 4 G CA 1.294 46.413 45.100 0.032 0.000 0.780 4 G HN 0.527 nan 8.290 nan 0.000 0.565 5 R N -0.229 120.292 120.500 0.036 0.000 2.081 5 R HA -0.025 3.690 4.340 -1.042 0.000 0.235 5 R C 2.616 178.971 176.300 0.092 0.000 1.131 5 R CA 1.237 57.370 56.100 0.054 0.000 0.960 5 R CB -0.304 30.006 30.300 0.017 0.000 0.856 5 R HN 0.247 nan 8.270 nan 0.000 0.436 6 R N 1.693 122.224 120.500 0.051 0.000 2.083 6 R HA -0.104 3.611 4.340 -1.042 0.000 0.237 6 R C 1.957 178.285 176.300 0.047 0.000 1.137 6 R CA 1.618 57.741 56.100 0.039 0.000 0.951 6 R CB -0.768 29.537 30.300 0.009 0.000 0.851 6 R HN 0.221 nan 8.270 nan 0.000 0.434 7 I N -0.281 120.319 120.570 0.049 0.000 2.145 7 I HA -0.362 3.183 4.170 -1.042 0.000 0.244 7 I C 2.329 178.512 176.117 0.110 0.000 1.075 7 I CA 2.102 63.440 61.300 0.064 0.000 1.332 7 I CB -0.470 37.575 38.000 0.076 0.000 1.033 7 I HN 0.424 nan 8.210 nan 0.000 0.410 8 H N 0.582 119.676 119.070 0.040 0.000 2.389 8 H HA -0.161 3.770 4.556 -1.042 0.000 0.299 8 H C 2.076 177.421 175.328 0.029 0.000 1.081 8 H CA 1.479 57.550 56.048 0.038 0.000 1.345 8 H CB 0.068 29.846 29.762 0.027 0.000 1.393 8 H HN 0.182 nan 8.280 nan 0.000 0.520 9 L N 0.564 121.833 121.223 0.078 0.000 2.023 9 L HA -0.109 3.606 4.340 -1.042 0.000 0.205 9 L C 1.794 178.648 176.870 -0.027 0.000 1.073 9 L CA 1.773 56.626 54.840 0.021 0.000 0.745 9 L CB -0.719 41.378 42.059 0.064 0.000 0.900 9 L HN 0.363 nan 8.230 nan 0.000 0.435 10 E N 0.186 120.383 120.200 -0.005 0.000 2.147 10 E HA -0.263 3.462 4.350 -1.042 0.000 0.199 10 E C 2.194 178.786 176.600 -0.013 0.000 1.005 10 E CA 1.106 57.501 56.400 -0.009 0.000 0.810 10 E CB -0.435 29.260 29.700 -0.008 0.000 0.736 10 E HN 0.337 nan 8.360 nan 0.000 0.460 11 L N 0.546 121.755 121.223 -0.023 0.000 2.201 11 L HA -0.029 3.686 4.340 -1.042 0.000 0.212 11 L C 0.546 177.376 176.870 -0.067 0.000 1.105 11 L CA 0.832 55.660 54.840 -0.021 0.000 0.775 11 L CB -0.338 41.709 42.059 -0.020 0.000 0.913 11 L HN 0.058 nan 8.230 nan 0.000 0.440 12 R N 1.093 121.524 120.500 -0.116 0.000 3.109 12 R HA -0.288 3.427 4.340 -1.042 0.000 0.241 12 R C 0.180 176.421 176.300 -0.097 0.000 0.882 12 R CA 0.545 56.579 56.100 -0.109 0.000 0.604 12 R CB -1.744 28.523 30.300 -0.054 0.000 1.040 12 R HN 0.475 nan 8.270 nan 0.000 0.480 13 N N -2.035 116.580 118.700 -0.141 0.000 2.900 13 N HA -0.196 3.919 4.740 -1.042 0.000 0.240 13 N C -0.278 175.198 175.510 -0.057 0.000 0.953 13 N CA 1.767 54.762 53.050 -0.091 0.000 0.950 13 N CB -0.585 37.866 38.487 -0.060 0.000 1.102 13 N HN 0.487 nan 8.380 nan 0.000 0.593 14 R N 0.736 121.205 120.500 -0.051 0.000 2.594 14 R HA 0.260 3.975 4.340 -1.042 0.000 0.272 14 R C 0.858 177.126 176.300 -0.052 0.000 1.074 14 R CA 0.189 56.267 56.100 -0.037 0.000 1.105 14 R CB 0.551 30.840 30.300 -0.019 0.000 1.008 14 R HN 0.095 nan 8.270 nan 0.000 0.472 15 T N 2.340 116.858 114.554 -0.060 0.000 2.907 15 T HA 0.150 3.875 4.350 -1.042 0.000 0.298 15 T C -1.572 173.037 174.700 -0.151 0.000 1.017 15 T CA -2.028 60.014 62.100 -0.096 0.000 1.118 15 T CB 0.823 69.640 68.868 -0.084 0.000 0.948 15 T HN 0.311 nan 8.240 nan 0.000 0.531 16 P HA -0.162 nan 4.420 nan 0.000 0.217 16 P C 1.603 178.651 177.300 -0.419 0.000 1.151 16 P CA 1.522 64.247 63.100 -0.625 0.000 0.849 16 P CB -0.072 30.962 31.700 -1.110 0.000 0.787 17 S N -2.050 113.492 115.700 -0.263 0.000 2.547 17 S HA -0.100 3.745 4.470 -1.042 0.000 0.235 17 S C 1.382 175.953 174.600 -0.048 0.000 0.980 17 S CA 0.978 59.100 58.200 -0.130 0.000 0.941 17 S CB -0.840 62.301 63.200 -0.099 0.000 0.763 17 S HN 0.080 nan 8.310 nan 0.000 0.532 18 D N 0.961 121.336 120.400 -0.042 0.000 2.350 18 D HA 0.215 4.230 4.640 -1.042 0.000 0.213 18 D C -0.077 176.243 176.300 0.032 0.000 1.031 18 D CA 0.173 54.171 54.000 -0.004 0.000 0.861 18 D CB 0.604 41.397 40.800 -0.012 0.000 0.926 18 D HN 0.286 nan 8.370 nan 0.000 0.520 19 V N 1.309 121.264 119.914 0.068 0.000 2.465 19 V HA 0.187 3.682 4.120 -1.042 0.000 0.279 19 V C 1.191 177.363 176.094 0.129 0.000 1.045 19 V CA -0.265 62.106 62.300 0.117 0.000 0.938 19 V CB 2.165 34.108 31.823 0.199 0.000 0.986 19 V HN -0.134 nan 8.190 nan 0.000 0.467 20 K N 2.459 122.918 120.400 0.098 0.000 2.373 20 K HA 0.348 4.044 4.320 -1.042 0.000 0.200 20 K C -0.073 176.594 176.600 0.111 0.000 1.054 20 K CA 0.136 56.480 56.287 0.096 0.000 1.065 20 K CB 0.854 33.400 32.500 0.077 0.000 0.886 20 K HN 0.703 nan 8.250 nan 0.000 0.546 21 E N 0.921 121.177 120.200 0.092 0.000 2.321 21 E HA 0.368 4.093 4.350 -1.042 0.000 0.281 21 E C -1.641 174.936 176.600 -0.040 0.000 0.910 21 E CA -0.419 56.028 56.400 0.077 0.000 0.770 21 E CB 2.535 32.360 29.700 0.208 0.000 1.225 21 E HN -0.086 nan 8.360 nan 0.000 0.417 22 L N 3.036 124.132 121.223 -0.211 0.000 2.441 22 L HA 0.487 4.202 4.340 -1.042 0.000 0.270 22 L C -1.385 175.288 176.870 -0.328 0.000 0.973 22 L CA -0.920 53.782 54.840 -0.230 0.000 0.842 22 L CB 1.922 43.813 42.059 -0.280 0.000 1.239 22 L HN 0.336 nan 8.230 nan 0.000 0.406 23 V N 5.928 125.718 119.914 -0.206 0.000 2.357 23 V HA 0.326 3.821 4.120 -1.042 0.000 0.284 23 V C 0.541 176.565 176.094 -0.116 0.000 1.018 23 V CA -0.244 61.947 62.300 -0.182 0.000 0.841 23 V CB 1.720 33.488 31.823 -0.091 0.000 0.991 23 V HN 0.655 nan 8.190 nan 0.000 0.437 24 L N 2.087 123.237 121.223 -0.121 0.000 2.959 24 L HA 0.364 4.079 4.340 -1.042 0.000 0.259 24 L C 0.039 176.876 176.870 -0.055 0.000 1.185 24 L CA -0.415 54.377 54.840 -0.081 0.000 0.998 24 L CB 0.192 42.196 42.059 -0.093 0.000 1.337 24 L HN 0.527 nan 8.230 nan 0.000 0.555 25 D N 1.718 122.088 120.400 -0.049 0.000 2.571 25 D HA -0.069 3.946 4.640 -1.042 0.000 0.231 25 D C 0.702 176.992 176.300 -0.017 0.000 1.133 25 D CA 0.868 54.852 54.000 -0.027 0.000 0.862 25 D CB 0.206 40.998 40.800 -0.013 0.000 1.179 25 D HN 0.247 nan 8.370 nan 0.000 0.474 26 N N -1.150 117.542 118.700 -0.012 0.000 2.936 26 N HA -0.217 3.898 4.740 -1.042 0.000 0.236 26 N C -0.134 175.371 175.510 -0.008 0.000 0.930 26 N CA 0.827 53.872 53.050 -0.008 0.000 0.966 26 N CB -0.758 37.727 38.487 -0.004 0.000 1.090 26 N HN 0.507 nan 8.380 nan 0.000 0.592 27 S N 0.327 116.020 115.700 -0.013 0.000 2.661 27 S HA 0.434 4.279 4.470 -1.042 0.000 0.265 27 S C 0.269 174.863 174.600 -0.010 0.000 1.225 27 S CA -0.630 57.564 58.200 -0.010 0.000 0.986 27 S CB 1.235 64.427 63.200 -0.013 0.000 1.008 27 S HN 0.120 nan 8.310 nan 0.000 0.565 28 R N 1.543 122.039 120.500 -0.008 0.000 2.255 28 R HA 0.368 4.083 4.340 -1.042 0.000 0.326 28 R C 0.106 176.401 176.300 -0.010 0.000 0.986 28 R CA -0.291 55.804 56.100 -0.008 0.000 0.847 28 R CB 1.291 31.588 30.300 -0.005 0.000 1.111 28 R HN 0.896 nan 8.270 nan 0.000 0.452 29 S N 1.934 117.627 115.700 -0.011 0.000 2.593 29 S HA 0.038 3.883 4.470 -1.042 0.000 0.269 29 S C 0.499 175.094 174.600 -0.008 0.000 1.334 29 S CA -0.763 57.430 58.200 -0.012 0.000 1.015 29 S CB 0.841 64.033 63.200 -0.013 0.000 0.912 29 S HN 0.509 nan 8.310 nan 0.000 0.541 30 N N 1.585 120.281 118.700 -0.007 0.000 2.434 30 N HA 0.004 4.119 4.740 -1.042 0.000 0.273 30 N C -0.341 175.167 175.510 -0.004 0.000 1.210 30 N CA 0.241 53.289 53.050 -0.004 0.000 0.992 30 N CB -1.119 37.367 38.487 -0.002 0.000 1.355 30 N HN 0.796 nan 8.380 nan 0.000 0.495 31 E N 1.993 122.191 120.200 -0.004 0.000 2.165 31 E HA -0.277 3.448 4.350 -1.042 0.000 0.203 31 E C 0.788 177.386 176.600 -0.004 0.000 1.335 31 E CA 0.683 57.081 56.400 -0.003 0.000 0.708 31 E CB -1.358 28.341 29.700 -0.002 0.000 1.105 31 E HN 0.934 nan 8.360 nan 0.000 0.346 32 G N -0.294 108.503 108.800 -0.005 0.000 2.195 32 G HA2 -0.329 3.006 3.960 -1.042 0.000 0.246 32 G HA3 -0.329 3.006 3.960 -1.042 0.000 0.246 32 G C 0.210 175.106 174.900 -0.006 0.000 0.984 32 G CA 0.491 45.588 45.100 -0.005 0.000 0.633 32 G HN 0.271 nan 8.290 nan 0.000 0.525 33 K N 0.108 120.504 120.400 -0.006 0.000 2.203 33 K HA 0.692 4.387 4.320 -1.042 0.000 0.251 33 K C 0.632 177.225 176.600 -0.010 0.000 0.944 33 K CA -0.913 55.370 56.287 -0.007 0.000 0.829 33 K CB 1.528 34.026 32.500 -0.004 0.000 1.125 33 K HN 0.139 nan 8.250 nan 0.000 0.430 34 L N 2.190 123.405 121.223 -0.015 0.000 2.490 34 L HA 0.062 3.777 4.340 -1.042 0.000 0.274 34 L C 0.421 177.284 176.870 -0.012 0.000 1.201 34 L CA 0.591 55.418 54.840 -0.022 0.000 0.869 34 L CB 0.169 42.209 42.059 -0.032 0.000 1.123 34 L HN 0.629 nan 8.230 nan 0.000 0.484 35 E N 1.410 121.603 120.200 -0.012 0.000 2.222 35 E HA 0.420 4.145 4.350 -1.042 0.000 0.267 35 E C 0.564 177.170 176.600 0.009 0.000 0.884 35 E CA 0.090 56.491 56.400 0.002 0.000 0.764 35 E CB 1.681 31.382 29.700 0.002 0.000 1.169 35 E HN 0.721 nan 8.360 nan 0.000 0.413 36 G N 3.493 112.312 108.800 0.032 0.000 2.184 36 G HA2 -0.267 3.068 3.960 -1.042 0.000 0.264 36 G HA3 -0.267 3.068 3.960 -1.042 0.000 0.264 36 G C 0.002 174.964 174.900 0.104 0.000 0.975 36 G CA 0.266 45.406 45.100 0.067 0.000 0.642 36 G HN 0.458 nan 8.290 nan 0.000 0.536 37 L N 1.994 123.244 121.223 0.045 0.000 2.265 37 L HA 0.612 4.327 4.340 -1.042 0.000 0.288 37 L C 1.000 177.946 176.870 0.128 0.000 1.058 37 L CA 0.245 55.100 54.840 0.026 0.000 0.809 37 L CB 1.371 43.358 42.059 -0.119 0.000 1.179 37 L HN 0.430 nan 8.230 nan 0.000 0.429 38 T N -2.371 112.361 114.554 0.298 0.000 2.864 38 T HA 0.250 3.975 4.350 -1.042 0.000 0.289 38 T C 0.283 175.127 174.700 0.241 0.000 1.082 38 T CA -0.759 61.468 62.100 0.211 0.000 1.009 38 T CB 1.633 70.593 68.868 0.154 0.000 1.234 38 T HN 0.560 nan 8.240 nan 0.000 0.526 39 D N -0.859 119.618 120.400 0.129 0.000 2.338 39 D HA 0.007 4.022 4.640 -1.042 0.000 0.239 39 D C 0.994 177.338 176.300 0.073 0.000 1.095 39 D CA 0.159 54.222 54.000 0.105 0.000 0.888 39 D CB -0.204 40.633 40.800 0.061 0.000 0.899 39 D HN 0.752 nan 8.370 nan 0.000 0.525 40 E N -0.757 119.462 120.200 0.032 0.000 2.358 40 E HA -0.004 3.721 4.350 -1.042 0.000 0.195 40 E C 0.051 176.544 176.600 -0.179 0.000 1.010 40 E CA 0.136 56.471 56.400 -0.108 0.000 0.856 40 E CB -0.094 29.475 29.700 -0.218 0.000 0.795 40 E HN 0.300 nan 8.360 nan 0.000 0.504 41 F N 2.012 121.962 119.950 0.001 0.000 2.651 41 F HA 0.050 3.953 4.527 -1.041 0.000 0.369 41 F C 1.163 176.965 175.800 0.004 0.000 1.187 41 F CA 0.067 58.067 58.000 -0.000 0.000 1.335 41 F CB -0.194 38.803 39.000 -0.005 0.000 1.707 41 F HN 0.052 nan 8.300 nan 0.000 0.637 42 E N -0.514 119.740 120.200 0.091 0.000 2.427 42 E HA -0.117 3.608 4.350 -1.042 0.000 0.196 42 E C 0.772 177.415 176.600 0.071 0.000 1.028 42 E CA 0.783 57.224 56.400 0.069 0.000 0.864 42 E CB -0.097 29.619 29.700 0.027 0.000 0.813 42 E HN 0.626 nan 8.360 nan 0.000 0.514 43 E N 0.601 120.853 120.200 0.086 0.000 2.498 43 E HA 0.099 3.824 4.350 -1.042 0.000 0.203 43 E C -0.259 176.401 176.600 0.100 0.000 1.013 43 E CA -0.404 56.042 56.400 0.077 0.000 0.927 43 E CB 0.487 30.220 29.700 0.056 0.000 1.012 43 E HN 0.067 nan 8.360 nan 0.000 0.482 44 L N 1.889 123.192 121.223 0.134 0.000 2.418 44 L HA 0.015 3.730 4.340 -1.042 0.000 0.274 44 L C 0.834 177.755 176.870 0.085 0.000 1.135 44 L CA 0.890 55.798 54.840 0.114 0.000 0.870 44 L CB 0.403 42.524 42.059 0.103 0.000 1.154 44 L HN -0.025 nan 8.230 nan 0.000 0.462 45 E N 4.255 124.515 120.200 0.099 0.000 2.364 45 E HA 0.071 3.796 4.350 -1.042 0.000 0.203 45 E C -0.781 175.933 176.600 0.189 0.000 0.888 45 E CA 0.167 56.637 56.400 0.118 0.000 0.989 45 E CB 0.844 30.607 29.700 0.106 0.000 0.985 45 E HN 0.419 nan 8.360 nan 0.000 0.499 46 F N 1.799 121.743 119.950 -0.010 0.000 2.579 46 F HA 0.459 4.361 4.527 -1.041 0.000 0.325 46 F C -1.800 173.980 175.800 -0.033 0.000 1.162 46 F CA -1.520 56.467 58.000 -0.022 0.000 0.946 46 F CB 1.281 40.263 39.000 -0.029 0.000 1.211 46 F HN -0.227 nan 8.300 nan 0.000 0.447 47 L N 5.398 126.360 121.223 -0.435 0.000 2.349 47 L HA 0.699 4.414 4.340 -1.042 0.000 0.278 47 L C -1.157 175.397 176.870 -0.526 0.000 0.996 47 L CA -0.066 54.479 54.840 -0.493 0.000 0.825 47 L CB 1.850 43.759 42.059 -0.251 0.000 1.243 47 L HN 0.592 nan 8.230 nan 0.000 0.412 48 S N 2.253 117.610 115.700 -0.571 0.000 2.596 48 S HA 0.633 4.478 4.470 -1.042 0.000 0.318 48 S C -0.145 174.343 174.600 -0.188 0.000 1.097 48 S CA -0.040 57.964 58.200 -0.326 0.000 1.080 48 S CB 0.549 63.559 63.200 -0.317 0.000 0.991 48 S HN 0.780 nan 8.310 nan 0.000 0.471 49 T N 3.110 117.598 114.554 -0.110 0.000 3.532 49 T HA 0.438 4.163 4.350 -1.042 0.000 0.241 49 T C 0.050 174.727 174.700 -0.037 0.000 1.238 49 T CA -0.447 61.606 62.100 -0.078 0.000 1.405 49 T CB -0.858 67.963 68.868 -0.079 0.000 0.971 49 T HN 0.508 nan 8.240 nan 0.000 0.640 50 I N 2.763 123.319 120.570 -0.023 0.000 2.618 50 I HA 0.131 3.676 4.170 -1.042 0.000 0.284 50 I C 1.238 177.353 176.117 -0.004 0.000 1.146 50 I CA 0.064 61.364 61.300 0.000 0.000 1.425 50 I CB 0.227 38.236 38.000 0.016 0.000 1.383 50 I HN 0.706 nan 8.210 nan 0.000 0.562 51 N N 4.491 123.192 118.700 0.002 0.000 2.696 51 N HA -0.153 3.962 4.740 -1.042 0.000 0.256 51 N C 0.240 175.747 175.510 -0.005 0.000 1.031 51 N CA 0.557 53.608 53.050 0.001 0.000 0.730 51 N CB -0.021 38.468 38.487 0.003 0.000 0.894 51 N HN 0.601 nan 8.380 nan 0.000 0.544 52 V N -1.789 118.119 119.914 -0.009 0.000 3.319 52 V HA 0.483 3.978 4.120 -1.042 0.000 0.317 52 V C 1.462 177.551 176.094 -0.009 0.000 1.411 52 V CA 0.777 63.070 62.300 -0.012 0.000 1.112 52 V CB 0.386 32.197 31.823 -0.021 0.000 1.031 52 V HN 0.522 nan 8.190 nan 0.000 0.448 53 G N 1.107 109.904 108.800 -0.006 0.000 2.198 53 G HA2 -0.243 3.092 3.960 -1.042 0.000 0.260 53 G HA3 -0.243 3.092 3.960 -1.042 0.000 0.260 53 G C -0.005 174.892 174.900 -0.005 0.000 1.025 53 G CA 0.530 45.627 45.100 -0.004 0.000 0.769 53 G HN 0.583 nan 8.290 nan 0.000 0.507 54 L N 0.012 121.231 121.223 -0.006 0.000 2.453 54 L HA 0.235 3.950 4.340 -1.042 0.000 0.272 54 L C 1.536 178.403 176.870 -0.004 0.000 1.182 54 L CA 1.047 55.883 54.840 -0.007 0.000 0.858 54 L CB 0.931 42.985 42.059 -0.009 0.000 1.120 54 L HN 0.237 nan 8.230 nan 0.000 0.474 55 T N 0.103 114.654 114.554 -0.004 0.000 2.985 55 T HA 0.057 3.782 4.350 -1.042 0.000 0.254 55 T C 0.302 175.000 174.700 -0.002 0.000 1.021 55 T CA 0.108 62.206 62.100 -0.002 0.000 0.957 55 T CB 0.346 69.213 68.868 -0.002 0.000 1.047 55 T HN 0.587 nan 8.240 nan 0.000 0.511 56 S N 0.886 116.584 115.700 -0.003 0.000 2.537 56 S HA 0.481 4.326 4.470 -1.042 0.000 0.271 56 S C -0.513 174.084 174.600 -0.005 0.000 1.148 56 S CA -0.899 57.299 58.200 -0.003 0.000 0.868 56 S CB 0.994 64.193 63.200 -0.002 0.000 1.115 56 S HN 0.345 nan 8.310 nan 0.000 0.461 57 I N 1.624 122.191 120.570 -0.004 0.000 3.927 57 I HA 0.550 4.095 4.170 -1.042 0.000 0.332 57 I C 1.566 177.681 176.117 -0.003 0.000 1.485 57 I CA -0.224 61.073 61.300 -0.006 0.000 1.131 57 I CB 0.151 38.148 38.000 -0.005 0.000 1.092 57 I HN 0.552 nan 8.210 nan 0.000 0.410 58 A N 3.021 125.840 122.820 -0.001 0.000 2.032 58 A HA -0.215 3.480 4.320 -1.042 0.000 0.221 58 A C 1.645 179.230 177.584 0.002 0.000 1.165 58 A CA 2.007 54.044 52.037 0.001 0.000 0.645 58 A CB -0.724 18.277 19.000 0.001 0.000 0.807 58 A HN 0.763 nan 8.150 nan 0.000 0.453 59 N N -0.023 118.677 118.700 0.001 0.000 2.546 59 N HA 0.163 4.278 4.740 -1.042 0.000 0.286 59 N C -0.406 175.105 175.510 0.002 0.000 1.259 59 N CA -0.253 52.799 53.050 0.003 0.000 0.939 59 N CB -0.298 38.192 38.487 0.004 0.000 1.243 59 N HN 0.392 nan 8.380 nan 0.000 0.511 60 L N 1.654 122.877 121.223 -0.000 0.000 2.455 60 L HA 0.236 3.951 4.340 -1.042 0.000 0.272 60 L C -1.798 175.078 176.870 0.010 0.000 1.174 60 L CA -0.856 53.983 54.840 -0.002 0.000 0.869 60 L CB 0.924 42.981 42.059 -0.003 0.000 1.130 60 L HN 0.125 nan 8.230 nan 0.000 0.474 61 P HA 0.110 nan 4.420 nan 0.000 0.279 61 P C -1.270 176.052 177.300 0.036 0.000 1.276 61 P CA -0.822 62.300 63.100 0.036 0.000 0.801 61 P CB 0.739 32.477 31.700 0.063 0.000 1.127 62 K N 1.139 121.564 120.400 0.042 0.000 2.436 62 K HA 0.163 3.858 4.320 -1.042 0.000 0.282 62 K C -0.670 175.962 176.600 0.053 0.000 1.044 62 K CA 0.167 56.478 56.287 0.040 0.000 1.028 62 K CB -0.688 31.834 32.500 0.036 0.000 0.919 62 K HN 0.383 nan 8.250 nan 0.000 0.474 63 L N 5.291 126.542 121.223 0.046 0.000 2.488 63 L HA 0.188 3.903 4.340 -1.042 0.000 0.250 63 L C 0.221 177.120 176.870 0.048 0.000 1.280 63 L CA -0.528 54.345 54.840 0.055 0.000 0.929 63 L CB 0.872 42.955 42.059 0.040 0.000 1.200 63 L HN 0.690 nan 8.230 nan 0.000 0.495 64 N N 0.580 119.308 118.700 0.048 0.000 2.550 64 N HA -0.035 4.080 4.740 -1.042 0.000 0.186 64 N C 1.211 176.747 175.510 0.044 0.000 1.110 64 N CA 1.003 54.078 53.050 0.041 0.000 0.912 64 N CB 0.297 38.805 38.487 0.035 0.000 0.968 64 N HN 0.370 nan 8.380 nan 0.000 0.448 65 K N -0.497 119.934 120.400 0.052 0.000 2.374 65 K HA 0.133 3.828 4.320 -1.042 0.000 0.202 65 K C -0.471 176.165 176.600 0.061 0.000 1.040 65 K CA -0.385 55.934 56.287 0.053 0.000 1.085 65 K CB 0.573 33.106 32.500 0.055 0.000 0.873 65 K HN 0.059 nan 8.250 nan 0.000 0.539 66 L N 1.721 122.980 121.223 0.060 0.000 2.462 66 L HA -0.029 3.686 4.340 -1.042 0.000 0.272 66 L C 0.735 177.652 176.870 0.077 0.000 1.166 66 L CA 0.932 55.812 54.840 0.066 0.000 0.880 66 L CB 0.575 42.663 42.059 0.048 0.000 1.142 66 L HN -0.068 nan 8.230 nan 0.000 0.473 67 K N 2.806 123.265 120.400 0.099 0.000 2.344 67 K HA 0.194 3.889 4.320 -1.042 0.000 0.200 67 K C -0.153 176.534 176.600 0.145 0.000 1.132 67 K CA 0.152 56.504 56.287 0.108 0.000 0.935 67 K CB 0.418 32.968 32.500 0.083 0.000 1.089 67 K HN 0.471 nan 8.250 nan 0.000 0.496 68 K N 1.590 122.094 120.400 0.173 0.000 2.463 68 K HA 0.319 4.014 4.320 -1.042 0.000 0.255 68 K C -1.659 175.107 176.600 0.277 0.000 0.942 68 K CA -0.403 56.020 56.287 0.227 0.000 0.814 68 K CB 1.145 33.734 32.500 0.149 0.000 1.122 68 K HN -0.049 nan 8.250 nan 0.000 0.425 69 L N 4.087 125.427 121.223 0.195 0.000 2.343 69 L HA 0.394 4.109 4.340 -1.042 0.000 0.278 69 L C -0.865 176.079 176.870 0.123 0.000 0.996 69 L CA -0.555 54.354 54.840 0.116 0.000 0.831 69 L CB 1.578 43.677 42.059 0.067 0.000 1.232 69 L HN 0.744 nan 8.230 nan 0.000 0.413 70 E N 6.202 126.462 120.200 0.101 0.000 2.081 70 E HA 0.268 3.993 4.350 -1.042 0.000 0.276 70 E C -0.086 176.537 176.600 0.039 0.000 0.950 70 E CA -0.231 56.230 56.400 0.102 0.000 0.776 70 E CB 1.597 31.380 29.700 0.137 0.000 1.094 70 E HN 0.627 nan 8.360 nan 0.000 0.402 71 L N 1.666 122.917 121.223 0.047 0.000 3.168 71 L HA 0.197 3.912 4.340 -1.042 0.000 0.277 71 L C 0.697 177.588 176.870 0.035 0.000 1.245 71 L CA -0.223 54.632 54.840 0.026 0.000 1.035 71 L CB 0.612 42.682 42.059 0.019 0.000 1.399 71 L HN 0.167 nan 8.230 nan 0.000 0.580 72 S N 0.764 116.496 115.700 0.053 0.000 2.554 72 S HA -0.043 3.802 4.470 -1.042 0.000 0.290 72 S C 0.278 174.902 174.600 0.039 0.000 1.309 72 S CA 0.295 58.532 58.200 0.060 0.000 1.047 72 S CB 0.116 63.362 63.200 0.076 0.000 0.828 72 S HN 0.481 nan 8.310 nan 0.000 0.509 73 D N 1.618 122.041 120.400 0.040 0.000 2.699 73 D HA -0.132 3.883 4.640 -1.042 0.000 0.239 73 D C -0.167 176.143 176.300 0.016 0.000 1.136 73 D CA 0.909 54.925 54.000 0.026 0.000 0.668 73 D CB -1.381 39.432 40.800 0.022 0.000 1.060 73 D HN 0.436 nan 8.370 nan 0.000 0.429 74 N N -0.470 118.239 118.700 0.016 0.000 3.091 74 N HA 0.419 4.534 4.740 -1.042 0.000 0.329 74 N C 0.457 175.971 175.510 0.008 0.000 1.430 74 N CA -0.683 52.372 53.050 0.008 0.000 0.755 74 N CB 1.121 39.611 38.487 0.005 0.000 1.626 74 N HN -0.064 nan 8.380 nan 0.000 0.614 75 R N 0.446 120.949 120.500 0.004 0.000 2.652 75 R HA 0.313 4.028 4.340 -1.042 0.000 0.372 75 R C -0.469 175.832 176.300 0.002 0.000 1.104 75 R CA -0.226 55.876 56.100 0.003 0.000 1.072 75 R CB 0.386 30.686 30.300 0.001 0.000 1.367 75 R HN 0.216 nan 8.270 nan 0.000 0.577 76 V N 1.685 121.600 119.914 0.003 0.000 2.673 76 V HA -0.069 3.426 4.120 -1.042 0.000 0.303 76 V C 1.308 177.403 176.094 0.001 0.000 1.046 76 V CA 0.927 63.228 62.300 0.002 0.000 1.126 76 V CB 1.458 33.282 31.823 0.003 0.000 0.934 76 V HN 0.435 nan 8.190 nan 0.000 0.487 77 S N 1.698 117.398 115.700 -0.000 0.000 2.733 77 S HA 0.559 4.404 4.470 -1.042 0.000 0.247 77 S C 0.374 174.973 174.600 -0.001 0.000 1.043 77 S CA 0.234 58.434 58.200 -0.001 0.000 1.066 77 S CB 0.831 64.030 63.200 -0.002 0.000 1.045 77 S HN 1.331 nan 8.310 nan 0.000 0.586 78 G N -0.507 108.292 108.800 -0.001 0.000 2.427 78 G HA2 0.490 3.825 3.960 -1.042 0.000 0.306 78 G HA3 0.490 3.825 3.960 -1.042 0.000 0.306 78 G C 0.326 175.226 174.900 -0.000 0.000 1.280 78 G CA -0.032 45.068 45.100 -0.001 0.000 0.837 78 G HN 1.265 nan 8.290 nan 0.000 0.482 79 G N -1.089 107.711 108.800 0.000 0.000 2.198 79 G HA2 -0.192 3.143 3.960 -1.042 0.000 0.260 79 G HA3 -0.192 3.143 3.960 -1.042 0.000 0.260 79 G C 1.119 176.019 174.900 0.001 0.000 1.025 79 G CA 0.772 45.873 45.100 0.001 0.000 0.769 79 G HN 1.077 nan 8.290 nan 0.000 0.507 80 L N 0.396 121.620 121.223 0.001 0.000 2.549 80 L HA -0.015 3.700 4.340 -1.042 0.000 0.229 80 L C 2.789 179.660 176.870 0.002 0.000 1.158 80 L CA 1.334 56.174 54.840 0.001 0.000 0.842 80 L CB -0.243 41.815 42.059 -0.001 0.000 0.952 80 L HN 0.617 nan 8.230 nan 0.000 0.452 81 E N 0.154 120.355 120.200 0.002 0.000 2.268 81 E HA -0.142 3.583 4.350 -1.042 0.000 0.195 81 E C 2.019 178.622 176.600 0.004 0.000 0.995 81 E CA 0.988 57.389 56.400 0.003 0.000 0.836 81 E CB -0.542 29.159 29.700 0.002 0.000 0.763 81 E HN 0.329 nan 8.360 nan 0.000 0.491 82 V N 1.751 121.668 119.914 0.005 0.000 2.568 82 V HA -0.235 3.260 4.120 -1.042 0.000 0.253 82 V C 2.542 178.641 176.094 0.008 0.000 1.072 82 V CA 1.328 63.632 62.300 0.006 0.000 1.084 82 V CB -0.522 31.303 31.823 0.005 0.000 0.676 82 V HN 0.241 nan 8.190 nan 0.000 0.469 83 L N -0.082 121.146 121.223 0.008 0.000 2.027 83 L HA -0.137 3.578 4.340 -1.042 0.000 0.206 83 L C 2.695 179.572 176.870 0.013 0.000 1.074 83 L CA 1.655 56.501 54.840 0.011 0.000 0.745 83 L CB -0.791 41.275 42.059 0.011 0.000 0.898 83 L HN 0.363 nan 8.230 nan 0.000 0.433 84 A N -0.895 121.931 122.820 0.011 0.000 2.015 84 A HA -0.156 3.539 4.320 -1.042 0.000 0.219 84 A C 2.214 179.805 177.584 0.013 0.000 1.163 84 A CA 1.257 53.301 52.037 0.011 0.000 0.646 84 A CB -0.228 18.776 19.000 0.008 0.000 0.806 84 A HN 0.334 nan 8.150 nan 0.000 0.448 85 E N -0.304 119.903 120.200 0.012 0.000 2.086 85 E HA -0.035 3.690 4.350 -1.042 0.000 0.190 85 E C 1.485 178.094 176.600 0.015 0.000 0.975 85 E CA 0.752 57.160 56.400 0.012 0.000 0.813 85 E CB -0.018 29.688 29.700 0.010 0.000 0.768 85 E HN 0.406 nan 8.360 nan 0.000 0.457 86 K N -0.241 120.168 120.400 0.016 0.000 2.348 86 K HA 0.089 3.784 4.320 -1.042 0.000 0.194 86 K C 1.138 177.751 176.600 0.022 0.000 1.052 86 K CA 0.394 56.693 56.287 0.018 0.000 1.004 86 K CB 0.759 33.269 32.500 0.015 0.000 0.873 86 K HN 0.160 nan 8.250 nan 0.000 0.523 87 C N 0.558 119.871 119.300 0.022 0.000 3.517 87 C HA 0.399 4.234 4.460 -1.042 0.000 0.202 87 C C -1.720 173.287 174.990 0.029 0.000 1.370 87 C CA -1.623 57.412 59.018 0.028 0.000 1.308 87 C CB 0.712 28.469 27.740 0.028 0.000 1.840 87 C HN 0.021 nan 8.230 nan 0.000 0.525 88 P HA -0.106 nan 4.420 nan 0.000 0.225 88 P C 0.563 177.880 177.300 0.029 0.000 1.148 88 P CA 1.435 64.550 63.100 0.024 0.000 0.779 88 P CB 0.053 31.766 31.700 0.021 0.000 0.780 89 N N -0.816 117.905 118.700 0.035 0.000 2.276 89 N HA 0.093 4.208 4.740 -1.042 0.000 0.212 89 N C 0.067 175.608 175.510 0.052 0.000 1.127 89 N CA -0.395 52.679 53.050 0.040 0.000 0.834 89 N CB -0.305 38.206 38.487 0.041 0.000 1.014 89 N HN 0.014 nan 8.380 nan 0.000 0.491 90 L N 1.250 122.504 121.223 0.051 0.000 2.499 90 L HA 0.027 3.742 4.340 -1.042 0.000 0.273 90 L C 1.521 178.433 176.870 0.070 0.000 1.195 90 L CA 0.863 55.743 54.840 0.067 0.000 0.882 90 L CB 0.625 42.717 42.059 0.056 0.000 1.133 90 L HN 0.242 nan 8.230 nan 0.000 0.483 91 T N -0.269 114.354 114.554 0.115 0.000 2.999 91 T HA 0.220 3.945 4.350 -1.042 0.000 0.247 91 T C 0.326 175.042 174.700 0.026 0.000 1.012 91 T CA 0.068 62.231 62.100 0.105 0.000 1.048 91 T CB -0.081 68.904 68.868 0.194 0.000 1.020 91 T HN 0.532 nan 8.240 nan 0.000 0.478 92 H N 0.400 119.495 119.070 0.042 0.000 2.658 92 H HA 0.746 4.676 4.556 -1.042 0.000 0.337 92 H C -1.528 173.834 175.328 0.056 0.000 1.009 92 H CA -0.882 55.193 56.048 0.045 0.000 1.231 92 H CB 1.758 31.540 29.762 0.034 0.000 1.508 92 H HN 0.168 nan 8.280 nan 0.000 0.517 93 L N 3.170 124.466 121.223 0.122 0.000 2.381 93 L HA 0.484 4.199 4.340 -1.042 0.000 0.274 93 L C -1.079 175.844 176.870 0.088 0.000 0.988 93 L CA -0.560 54.337 54.840 0.094 0.000 0.824 93 L CB 1.494 43.581 42.059 0.047 0.000 1.263 93 L HN 0.581 nan 8.230 nan 0.000 0.410 94 N N 4.958 123.720 118.700 0.103 0.000 2.476 94 N HA 0.366 4.481 4.740 -1.042 0.000 0.257 94 N C -0.442 175.116 175.510 0.080 0.000 0.970 94 N CA -0.203 52.910 53.050 0.105 0.000 0.938 94 N CB 1.011 39.582 38.487 0.140 0.000 1.144 94 N HN 0.795 nan 8.380 nan 0.000 0.500 95 L N 1.305 122.565 121.223 0.061 0.000 2.857 95 L HA 0.296 4.011 4.340 -1.042 0.000 0.249 95 L C 0.439 177.344 176.870 0.058 0.000 1.172 95 L CA -0.161 54.707 54.840 0.047 0.000 0.980 95 L CB 0.107 42.181 42.059 0.024 0.000 1.299 95 L HN 0.358 nan 8.230 nan 0.000 0.535 96 S N 0.322 116.082 115.700 0.100 0.000 2.553 96 S HA 0.110 3.955 4.470 -1.042 0.000 0.293 96 S C 1.406 176.064 174.600 0.097 0.000 1.296 96 S CA 0.926 59.213 58.200 0.145 0.000 1.046 96 S CB 0.507 63.861 63.200 0.257 0.000 0.810 96 S HN 0.680 nan 8.310 nan 0.000 0.505 97 G N 2.388 111.241 108.800 0.088 0.000 2.196 97 G HA2 -0.277 3.058 3.960 -1.042 0.000 0.268 97 G HA3 -0.277 3.058 3.960 -1.042 0.000 0.268 97 G C 0.149 175.069 174.900 0.032 0.000 0.975 97 G CA 0.259 45.391 45.100 0.054 0.000 0.648 97 G HN 0.677 nan 8.290 nan 0.000 0.538 98 N N -0.189 118.528 118.700 0.029 0.000 2.413 98 N HA 0.305 4.420 4.740 -1.042 0.000 0.266 98 N C 0.256 175.770 175.510 0.006 0.000 1.238 98 N CA -0.398 52.662 53.050 0.016 0.000 0.972 98 N CB 0.329 38.825 38.487 0.016 0.000 1.210 98 N HN -0.061 nan 8.380 nan 0.000 0.547 99 K N 1.744 122.145 120.400 0.002 0.000 3.001 99 K HA 0.284 3.979 4.320 -1.042 0.000 0.257 99 K C -0.365 176.232 176.600 -0.006 0.000 1.290 99 K CA -0.160 56.125 56.287 -0.003 0.000 1.252 99 K CB -0.415 32.083 32.500 -0.003 0.000 1.656 99 K HN 0.356 nan 8.250 nan 0.000 0.351 100 I N 1.577 122.142 120.570 -0.008 0.000 2.301 100 I HA 0.112 3.657 4.170 -1.042 0.000 0.292 100 I C 1.357 177.463 176.117 -0.018 0.000 1.046 100 I CA 0.038 61.332 61.300 -0.010 0.000 1.282 100 I CB 1.092 39.087 38.000 -0.007 0.000 1.409 100 I HN 0.219 nan 8.210 nan 0.000 0.484 101 K N 3.971 124.363 120.400 -0.014 0.000 2.308 101 K HA 0.013 3.708 4.320 -1.042 0.000 0.197 101 K C -0.286 176.304 176.600 -0.015 0.000 1.049 101 K CA 0.622 56.898 56.287 -0.018 0.000 0.991 101 K CB 0.577 33.070 32.500 -0.012 0.000 0.836 101 K HN 0.841 nan 8.250 nan 0.000 0.500 102 D N -2.457 117.940 120.400 -0.006 0.000 2.692 102 D HA 0.040 4.055 4.640 -1.042 0.000 0.303 102 D C 0.614 176.921 176.300 0.011 0.000 1.278 102 D CA -0.730 53.272 54.000 0.003 0.000 0.852 102 D CB 0.188 40.989 40.800 0.001 0.000 1.375 102 D HN -0.159 nan 8.370 nan 0.000 0.453 103 L N 0.048 121.280 121.223 0.015 0.000 2.093 103 L HA -0.103 3.612 4.340 -1.042 0.000 0.208 103 L C 2.402 179.274 176.870 0.003 0.000 1.085 103 L CA 1.687 56.534 54.840 0.012 0.000 0.755 103 L CB -0.564 41.502 42.059 0.012 0.000 0.904 103 L HN 0.618 nan 8.230 nan 0.000 0.435 104 S N -0.499 115.202 115.700 0.002 0.000 2.400 104 S HA -0.221 3.624 4.470 -1.042 0.000 0.232 104 S C 2.054 176.653 174.600 -0.001 0.000 1.025 104 S CA 1.876 60.076 58.200 -0.000 0.000 0.993 104 S CB -0.602 62.598 63.200 0.000 0.000 0.808 104 S HN 0.593 nan 8.310 nan 0.000 0.478 105 T N 0.550 115.104 114.554 -0.001 0.000 3.043 105 T HA 0.144 3.869 4.350 -1.042 0.000 0.263 105 T C 1.776 176.474 174.700 -0.004 0.000 1.094 105 T CA 0.688 62.786 62.100 -0.002 0.000 1.127 105 T CB -0.821 68.045 68.868 -0.002 0.000 0.905 105 T HN 0.731 nan 8.240 nan 0.000 0.490 106 I N -1.337 119.229 120.570 -0.005 0.000 3.578 106 I HA 0.320 3.865 4.170 -1.042 0.000 0.295 106 I C 2.332 178.439 176.117 -0.016 0.000 1.280 106 I CA 0.222 61.515 61.300 -0.012 0.000 1.347 106 I CB -0.417 37.573 38.000 -0.016 0.000 1.051 106 I HN 0.100 nan 8.210 nan 0.000 0.460 107 E N 2.570 122.762 120.200 -0.012 0.000 2.097 107 E HA -0.187 3.538 4.350 -1.042 0.000 0.196 107 E C -0.465 176.128 176.600 -0.010 0.000 1.000 107 E CA 1.740 58.133 56.400 -0.012 0.000 0.804 107 E CB -0.977 28.719 29.700 -0.007 0.000 0.740 107 E HN 0.396 nan 8.360 nan 0.000 0.454 108 P HA -0.140 nan 4.420 nan 0.000 0.222 108 P C 0.960 178.256 177.300 -0.006 0.000 1.142 108 P CA 0.984 64.081 63.100 -0.005 0.000 0.788 108 P CB -0.143 31.555 31.700 -0.003 0.000 0.767 109 L N -0.593 120.623 121.223 -0.011 0.000 2.552 109 L HA -0.050 3.665 4.340 -1.042 0.000 0.227 109 L C 2.048 178.909 176.870 -0.015 0.000 1.146 109 L CA 0.829 55.661 54.840 -0.013 0.000 0.858 109 L CB -0.887 41.159 42.059 -0.022 0.000 0.969 109 L HN 0.116 nan 8.230 nan 0.000 0.451 110 K N 0.197 120.588 120.400 -0.014 0.000 2.442 110 K HA -0.096 3.599 4.320 -1.042 0.000 0.198 110 K C 1.521 178.119 176.600 -0.004 0.000 1.042 110 K CA 0.822 57.103 56.287 -0.010 0.000 0.958 110 K CB -0.135 32.359 32.500 -0.009 0.000 0.766 110 K HN 0.236 nan 8.250 nan 0.000 0.474 111 K N 0.885 121.284 120.400 -0.002 0.000 2.426 111 K HA 0.115 3.810 4.320 -1.042 0.000 0.193 111 K C 0.140 176.743 176.600 0.004 0.000 1.028 111 K CA 0.117 56.405 56.287 0.002 0.000 1.047 111 K CB 0.118 32.619 32.500 0.003 0.000 0.821 111 K HN 0.172 nan 8.250 nan 0.000 0.513 112 L N 2.350 123.575 121.223 0.003 0.000 2.404 112 L HA 0.042 3.757 4.340 -1.042 0.000 0.277 112 L C 1.136 178.010 176.870 0.006 0.000 1.184 112 L CA -0.060 54.783 54.840 0.006 0.000 1.013 112 L CB 0.137 42.199 42.059 0.005 0.000 1.318 112 L HN 0.140 nan 8.230 nan 0.000 0.435 113 E N 0.967 121.173 120.200 0.010 0.000 2.204 113 E HA -0.166 3.559 4.350 -1.042 0.000 0.195 113 E C 0.832 177.440 176.600 0.013 0.000 0.990 113 E CA 0.889 57.295 56.400 0.011 0.000 0.821 113 E CB 0.183 29.890 29.700 0.012 0.000 0.750 113 E HN 0.634 nan 8.360 nan 0.000 0.477 114 N N 0.478 119.188 118.700 0.017 0.000 2.236 114 N HA 0.033 4.148 4.740 -1.042 0.000 0.196 114 N C -0.069 175.451 175.510 0.016 0.000 1.114 114 N CA -0.099 52.965 53.050 0.022 0.000 0.859 114 N CB 0.397 38.903 38.487 0.031 0.000 0.982 114 N HN 0.063 nan 8.380 nan 0.000 0.493 115 L N 1.879 123.106 121.223 0.006 0.000 2.615 115 L HA -0.025 3.690 4.340 -1.042 0.000 0.271 115 L C 1.379 178.232 176.870 -0.028 0.000 1.183 115 L CA 0.725 55.556 54.840 -0.014 0.000 0.933 115 L CB 0.531 42.579 42.059 -0.018 0.000 1.199 115 L HN -0.012 nan 8.230 nan 0.000 0.487 116 K N 1.940 122.297 120.400 -0.073 0.000 2.329 116 K HA 0.180 3.875 4.320 -1.042 0.000 0.198 116 K C 0.065 176.616 176.600 -0.083 0.000 1.085 116 K CA 0.209 56.457 56.287 -0.065 0.000 0.961 116 K CB 0.491 32.941 32.500 -0.082 0.000 0.971 116 K HN 0.562 nan 8.250 nan 0.000 0.502 117 S N 0.628 116.193 115.700 -0.224 0.000 2.614 117 S HA 0.527 4.372 4.470 -1.042 0.000 0.288 117 S C -1.922 172.617 174.600 -0.102 0.000 1.137 117 S CA -0.876 57.222 58.200 -0.170 0.000 0.992 117 S CB 1.175 64.133 63.200 -0.403 0.000 1.026 117 S HN 0.191 nan 8.310 nan 0.000 0.486 118 L N 4.059 125.254 121.223 -0.048 0.000 2.408 118 L HA 0.756 4.471 4.340 -1.042 0.000 0.268 118 L C -1.686 175.151 176.870 -0.055 0.000 0.986 118 L CA -0.173 54.637 54.840 -0.050 0.000 0.820 118 L CB 2.105 44.108 42.059 -0.093 0.000 1.303 118 L HN 0.557 nan 8.230 nan 0.000 0.411 119 D N 5.076 125.456 120.400 -0.034 0.000 2.375 119 D HA 0.506 4.521 4.640 -1.042 0.000 0.247 119 D C -0.057 176.186 176.300 -0.096 0.000 1.061 119 D CA 0.110 54.048 54.000 -0.105 0.000 0.834 119 D CB 2.383 43.215 40.800 0.055 0.000 1.247 119 D HN 0.568 nan 8.370 nan 0.000 0.489 120 L N 1.830 122.928 121.223 -0.208 0.000 3.366 120 L HA 0.294 4.009 4.340 -1.042 0.000 0.304 120 L C -0.020 176.806 176.870 -0.074 0.000 1.292 120 L CA -0.406 54.382 54.840 -0.087 0.000 1.012 120 L CB 0.199 42.244 42.059 -0.023 0.000 1.414 120 L HN 0.226 nan 8.230 nan 0.000 0.603 121 F N 1.681 121.656 119.950 0.041 0.000 2.607 121 F HA -0.036 3.849 4.527 -1.071 0.000 0.374 121 F C 1.442 177.234 175.800 -0.014 0.000 1.104 121 F CA 0.656 58.668 58.000 0.019 0.000 1.296 121 F CB 0.243 39.267 39.000 0.040 0.000 1.085 121 F HN 0.284 nan 8.300 nan 0.000 0.584 122 N N -0.201 118.598 118.700 0.164 0.000 2.863 122 N HA -0.228 3.887 4.740 -1.042 0.000 0.245 122 N C -0.575 174.941 175.510 0.010 0.000 1.001 122 N CA 0.571 53.661 53.050 0.068 0.000 0.901 122 N CB -1.506 37.028 38.487 0.079 0.000 1.124 122 N HN 0.399 nan 8.380 nan 0.000 0.582 123 C N 1.222 120.507 119.300 -0.024 0.000 2.534 123 C HA 0.118 3.953 4.460 -1.042 0.000 0.385 123 C C 2.226 177.157 174.990 -0.098 0.000 1.264 123 C CA -0.602 58.385 59.018 -0.052 0.000 2.342 123 C CB 1.423 29.130 27.740 -0.057 0.000 2.564 123 C HN 0.283 nan 8.230 nan 0.000 0.603 124 E N 0.713 120.869 120.200 -0.073 0.000 2.118 124 E HA -0.156 3.569 4.350 -1.042 0.000 0.195 124 E C 2.043 178.575 176.600 -0.113 0.000 0.992 124 E CA 1.221 57.575 56.400 -0.077 0.000 0.804 124 E CB 0.009 29.682 29.700 -0.046 0.000 0.741 124 E HN 0.643 nan 8.360 nan 0.000 0.458 125 V N 1.587 121.430 119.914 -0.118 0.000 2.469 125 V HA -0.253 3.242 4.120 -1.042 0.000 0.251 125 V C 2.472 178.375 176.094 -0.318 0.000 1.064 125 V CA 2.679 64.905 62.300 -0.123 0.000 1.066 125 V CB -0.834 30.963 31.823 -0.043 0.000 0.667 125 V HN 0.507 nan 8.190 nan 0.000 0.461 126 T N -2.170 112.044 114.554 -0.567 0.000 3.077 126 T HA -0.126 3.599 4.350 -1.042 0.000 0.269 126 T C 1.410 175.802 174.700 -0.513 0.000 1.146 126 T CA 1.419 62.887 62.100 -1.053 0.000 1.091 126 T CB -0.704 67.687 68.868 -0.794 0.000 0.892 126 T HN 0.570 nan 8.240 nan 0.000 0.533 127 N N 0.453 119.001 118.700 -0.255 0.000 2.412 127 N HA 0.147 4.262 4.740 -1.042 0.000 0.184 127 N C -0.144 175.335 175.510 -0.052 0.000 1.101 127 N CA -0.036 52.944 53.050 -0.117 0.000 0.881 127 N CB -0.145 38.295 38.487 -0.077 0.000 0.969 127 N HN 0.331 nan 8.380 nan 0.000 0.459 128 L N 2.235 123.439 121.223 -0.032 0.000 2.455 128 L HA 0.047 3.762 4.340 -1.042 0.000 0.272 128 L C 0.271 177.188 176.870 0.078 0.000 1.174 128 L CA -0.151 54.715 54.840 0.042 0.000 0.869 128 L CB -0.125 41.987 42.059 0.089 0.000 1.130 128 L HN -0.026 nan 8.230 nan 0.000 0.474 129 N N 3.939 122.670 118.700 0.051 0.000 2.219 129 N HA -0.085 4.030 4.740 -1.042 0.000 0.263 129 N C 0.001 175.553 175.510 0.070 0.000 1.269 129 N CA 0.489 53.570 53.050 0.051 0.000 0.831 129 N CB -0.110 38.396 38.487 0.032 0.000 1.059 129 N HN 0.481 nan 8.380 nan 0.000 0.475 130 D N 0.317 120.759 120.400 0.070 0.000 2.723 130 D HA -0.283 3.732 4.640 -1.042 0.000 0.236 130 D C 0.722 177.071 176.300 0.082 0.000 1.138 130 D CA 0.401 54.436 54.000 0.059 0.000 0.676 130 D CB -1.450 39.371 40.800 0.035 0.000 1.069 130 D HN 0.704 nan 8.370 nan 0.000 0.430 131 Y N 0.812 121.112 120.300 -0.001 0.000 2.128 131 Y HA -0.222 3.695 4.550 -1.054 0.000 0.284 131 Y C 2.236 178.130 175.900 -0.009 0.000 1.154 131 Y CA 2.122 60.213 58.100 -0.014 0.000 1.149 131 Y CB -0.091 38.354 38.460 -0.026 0.000 0.976 131 Y HN 0.078 nan 8.280 nan 0.000 0.505 132 R N 0.213 120.488 120.500 -0.376 0.000 2.066 132 R HA -0.157 3.558 4.340 -1.042 0.000 0.232 132 R C 2.371 178.647 176.300 -0.041 0.000 1.131 132 R CA 1.531 57.407 56.100 -0.373 0.000 0.955 132 R CB -0.519 29.716 30.300 -0.108 0.000 0.851 132 R HN 0.502 nan 8.270 nan 0.000 0.432 133 E N 0.827 121.032 120.200 0.008 0.000 2.070 133 E HA -0.211 3.514 4.350 -1.042 0.000 0.197 133 E C 1.688 178.307 176.600 0.032 0.000 1.004 133 E CA 1.235 57.664 56.400 0.048 0.000 0.805 133 E CB 0.053 29.763 29.700 0.016 0.000 0.744 133 E HN 0.289 nan 8.360 nan 0.000 0.451 134 N N 0.123 118.813 118.700 -0.015 0.000 2.084 134 N HA -0.147 3.968 4.740 -1.042 0.000 0.190 134 N C 2.019 177.493 175.510 -0.059 0.000 1.030 134 N CA 1.283 54.323 53.050 -0.018 0.000 0.849 134 N CB -0.306 38.185 38.487 0.007 0.000 1.012 134 N HN 0.072 nan 8.380 nan 0.000 0.423 135 V N 1.026 120.840 119.914 -0.167 0.000 2.343 135 V HA -0.204 3.291 4.120 -1.042 0.000 0.247 135 V C 1.967 177.900 176.094 -0.268 0.000 1.051 135 V CA 1.461 63.601 62.300 -0.267 0.000 1.036 135 V CB -0.749 30.785 31.823 -0.481 0.000 0.654 135 V HN 0.150 nan 8.190 nan 0.000 0.451 136 F N 0.192 120.056 119.950 -0.143 0.000 2.216 136 F HA -0.140 3.747 4.527 -1.068 0.000 0.300 136 F C 2.418 178.171 175.800 -0.078 0.000 1.085 136 F CA 1.554 59.487 58.000 -0.112 0.000 1.326 136 F CB -0.295 38.631 39.000 -0.123 0.000 1.027 136 F HN 0.029 nan 8.300 nan 0.000 0.497 137 K N -0.035 120.421 120.400 0.094 0.000 2.057 137 K HA -0.201 3.494 4.320 -1.042 0.000 0.207 137 K C 1.957 178.567 176.600 0.016 0.000 1.049 137 K CA 1.369 57.682 56.287 0.043 0.000 0.931 137 K CB -0.438 32.075 32.500 0.022 0.000 0.714 137 K HN 0.171 nan 8.250 nan 0.000 0.440 138 L N 0.612 121.830 121.223 -0.010 0.000 2.109 138 L HA -0.016 3.699 4.340 -1.042 0.000 0.207 138 L C 0.452 177.307 176.870 -0.025 0.000 1.086 138 L CA 1.536 56.362 54.840 -0.022 0.000 0.760 138 L CB 0.192 42.228 42.059 -0.038 0.000 0.910 138 L HN 0.018 nan 8.230 nan 0.000 0.437 139 L N 1.530 122.729 121.223 -0.040 0.000 2.502 139 L HA 0.335 4.050 4.340 -1.042 0.000 0.247 139 L C -1.703 175.173 176.870 0.009 0.000 1.180 139 L CA -1.105 53.713 54.840 -0.037 0.000 0.956 139 L CB 0.788 42.793 42.059 -0.090 0.000 1.282 139 L HN -0.008 nan 8.230 nan 0.000 0.470 140 P HA -0.140 nan 4.420 nan 0.000 0.242 140 P C 0.979 178.310 177.300 0.052 0.000 1.197 140 P CA 0.636 63.769 63.100 0.056 0.000 0.765 140 P CB 0.295 32.013 31.700 0.031 0.000 0.936 141 Q N -0.438 119.382 119.800 0.034 0.000 2.398 141 Q HA 0.039 3.754 4.340 -1.042 0.000 0.204 141 Q C 0.713 176.738 176.000 0.042 0.000 0.932 141 Q CA 0.220 56.040 55.803 0.029 0.000 0.916 141 Q CB -0.654 28.093 28.738 0.014 0.000 1.024 141 Q HN 0.298 nan 8.270 nan 0.000 0.504 142 L N 2.417 123.675 121.223 0.058 0.000 2.416 142 L HA 0.048 3.763 4.340 -1.042 0.000 0.272 142 L C 0.784 177.766 176.870 0.188 0.000 1.161 142 L CA 0.305 55.191 54.840 0.076 0.000 0.845 142 L CB 1.058 43.098 42.059 -0.031 0.000 1.119 142 L HN 0.188 nan 8.230 nan 0.000 0.464 143 T N 1.171 115.805 114.554 0.133 0.000 3.045 143 T HA 0.085 3.810 4.350 -1.042 0.000 0.239 143 T C -0.159 174.507 174.700 -0.057 0.000 1.008 143 T CA 0.445 62.567 62.100 0.037 0.000 1.143 143 T CB 0.007 68.892 68.868 0.028 0.000 0.894 143 T HN 0.237 nan 8.240 nan 0.000 0.451 144 Y N 1.057 121.439 120.300 0.137 0.000 2.352 144 Y HA 0.672 4.584 4.550 -1.063 0.000 0.339 144 Y C -0.601 175.331 175.900 0.055 0.000 0.992 144 Y CA -1.581 56.596 58.100 0.129 0.000 1.100 144 Y CB 1.518 40.007 38.460 0.049 0.000 1.192 144 Y HN 0.055 nan 8.280 nan 0.000 0.458 145 L N 3.948 125.295 121.223 0.206 0.000 2.438 145 L HA 0.508 4.223 4.340 -1.042 0.000 0.270 145 L C -0.650 176.256 176.870 0.059 0.000 0.972 145 L CA -0.530 54.298 54.840 -0.021 0.000 0.831 145 L CB 1.458 43.314 42.059 -0.339 0.000 1.273 145 L HN 0.715 nan 8.230 nan 0.000 0.405 146 D N 4.326 124.672 120.400 -0.090 0.000 2.737 146 D HA -0.200 3.815 4.640 -1.042 0.000 0.233 146 D C 1.087 177.558 176.300 0.285 0.000 1.155 146 D CA 1.729 55.554 54.000 -0.292 0.000 0.667 146 D CB -1.188 39.276 40.800 -0.560 0.000 1.060 146 D HN 1.344 nan 8.370 nan 0.000 0.427 147 G N -1.726 107.275 108.800 0.335 0.000 2.195 147 G HA2 -0.340 2.995 3.960 -1.042 0.000 0.246 147 G HA3 -0.340 2.995 3.960 -1.042 0.000 0.246 147 G C 0.026 175.133 174.900 0.345 0.000 0.984 147 G CA 0.210 45.515 45.100 0.342 0.000 0.633 147 G HN 0.466 nan 8.290 nan 0.000 0.525 148 Y N 0.627 121.146 120.300 0.366 0.000 2.393 148 Y HA 0.628 5.231 4.550 0.088 0.000 0.341 148 Y C 0.367 176.333 175.900 0.109 0.000 0.988 148 Y CA -0.314 57.966 58.100 0.299 0.000 1.078 148 Y CB 2.283 40.846 38.460 0.173 0.000 1.203 148 Y HN 0.234 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.436 120.400 0.059 0.000 6.856 149 D HA 0.000 4.015 4.640 -1.042 0.000 0.175 149 D CA 0.000 53.862 54.000 -0.230 0.000 0.868 149 D CB 0.000 40.510 40.800 -0.483 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683