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 1f9n_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGQRHIKIRE IITSNEIETQ DELVDMLKQD GYKVTQATVS RDIKELHLVK DATA SEQUENCE VPTNNGSYKY SLPADQRFNP LSKLKRALMD AFVKIDSASH MIVLKTMPGN DATA SEQUENCE AQAIGALMDN LDWDEMMGTI CGDDTILIIC RTPEDTEGVK NRLLELL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 3 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 4 G N 2.385 111.185 108.800 0.001 0.000 4.519 4 G HA2 0.362 4.324 3.960 0.003 0.000 0.336 4 G HA3 0.362 4.324 3.960 0.003 0.000 0.336 4 G C -0.996 173.895 174.900 -0.015 0.000 1.491 4 G CA 0.015 45.114 45.100 -0.002 0.000 1.008 4 G HN 0.274 nan 8.290 nan 0.000 0.515 5 Q N 1.104 120.923 119.800 0.031 0.000 3.693 5 Q HA 0.126 4.468 4.340 0.003 0.000 0.226 5 Q C 1.346 177.380 176.000 0.058 0.000 0.757 5 Q CA -0.478 55.332 55.803 0.012 0.000 0.891 5 Q CB 0.069 28.822 28.738 0.025 0.000 1.561 5 Q HN 0.611 nan 8.270 nan 0.000 0.390 6 R N -0.734 119.781 120.500 0.025 0.000 2.240 6 R HA 0.090 4.432 4.340 0.003 0.000 0.203 6 R C 0.857 177.131 176.300 -0.042 0.000 1.011 6 R CA 0.663 56.700 56.100 -0.104 0.000 1.007 6 R CB -0.128 29.946 30.300 -0.377 0.000 0.911 6 R HN 0.493 nan 8.270 nan 0.000 0.468 7 H N 1.181 120.198 119.070 -0.088 0.000 2.321 7 H HA -0.150 4.408 4.556 0.003 0.000 0.295 7 H C 2.017 177.294 175.328 -0.084 0.000 1.102 7 H CA 1.922 57.917 56.048 -0.089 0.000 1.266 7 H CB 0.007 29.729 29.762 -0.067 0.000 1.363 7 H HN 0.190 nan 8.280 nan 0.000 0.492 8 I N 0.650 121.265 120.570 0.075 0.000 2.252 8 I HA -0.237 3.935 4.170 0.003 0.000 0.245 8 I C 2.963 179.074 176.117 -0.010 0.000 1.102 8 I CA 1.319 62.631 61.300 0.020 0.000 1.385 8 I CB -0.383 37.634 38.000 0.028 0.000 1.064 8 I HN 0.295 nan 8.210 nan 0.000 0.414 9 K N 1.365 121.750 120.400 -0.026 0.000 2.103 9 K HA -0.160 4.162 4.320 0.003 0.000 0.207 9 K C 1.779 178.322 176.600 -0.096 0.000 1.048 9 K CA 1.822 58.070 56.287 -0.066 0.000 0.930 9 K CB -1.320 31.095 32.500 -0.143 0.000 0.716 9 K HN 0.381 nan 8.250 nan 0.000 0.444 10 I N 0.619 121.123 120.570 -0.110 0.000 2.179 10 I HA -0.296 3.876 4.170 0.003 0.000 0.242 10 I C 2.714 178.784 176.117 -0.078 0.000 1.088 10 I CA 1.542 62.777 61.300 -0.108 0.000 1.357 10 I CB -0.295 37.641 38.000 -0.108 0.000 1.051 10 I HN 0.335 nan 8.210 nan 0.000 0.409 11 R N 0.577 121.036 120.500 -0.068 0.000 2.200 11 R HA -0.203 4.139 4.340 0.003 0.000 0.234 11 R C 2.047 178.326 176.300 -0.036 0.000 1.127 11 R CA 1.311 57.378 56.100 -0.055 0.000 0.989 11 R CB -0.415 29.854 30.300 -0.052 0.000 0.869 11 R HN 0.528 nan 8.270 nan 0.000 0.459 12 E N 1.323 121.503 120.200 -0.032 0.000 2.086 12 E HA -0.061 4.291 4.350 0.003 0.000 0.190 12 E C 1.902 178.491 176.600 -0.018 0.000 0.975 12 E CA 0.477 56.865 56.400 -0.019 0.000 0.813 12 E CB 0.138 29.831 29.700 -0.012 0.000 0.768 12 E HN 0.275 nan 8.360 nan 0.000 0.457 13 I N 1.058 121.611 120.570 -0.029 0.000 2.493 13 I HA -0.214 3.958 4.170 0.003 0.000 0.254 13 I C 2.086 178.198 176.117 -0.008 0.000 1.160 13 I CA 0.752 62.039 61.300 -0.022 0.000 1.445 13 I CB -0.065 37.911 38.000 -0.040 0.000 1.086 13 I HN 0.209 nan 8.210 nan 0.000 0.433 14 I N -0.025 120.538 120.570 -0.012 0.000 2.585 14 I HA -0.136 4.036 4.170 0.003 0.000 0.254 14 I C 2.078 178.200 176.117 0.008 0.000 1.129 14 I CA 1.081 62.386 61.300 0.008 0.000 1.455 14 I CB -0.311 37.689 38.000 0.000 0.000 1.111 14 I HN 0.100 nan 8.210 nan 0.000 0.433 15 T N -0.282 114.271 114.554 -0.003 0.000 3.113 15 T HA -0.019 4.333 4.350 0.003 0.000 0.256 15 T C 1.653 176.353 174.700 -0.000 0.000 1.131 15 T CA 1.224 63.323 62.100 -0.002 0.000 1.074 15 T CB -0.061 68.803 68.868 -0.006 0.000 0.944 15 T HN 0.447 nan 8.240 nan 0.000 0.516 16 S N -0.033 115.668 115.700 0.001 0.000 2.578 16 S HA 0.277 4.749 4.470 0.003 0.000 0.228 16 S C 0.303 174.906 174.600 0.005 0.000 1.022 16 S CA -0.658 57.544 58.200 0.002 0.000 0.967 16 S CB 0.486 63.687 63.200 0.002 0.000 0.914 16 S HN 0.192 nan 8.310 nan 0.000 0.515 17 N N 1.607 120.312 118.700 0.009 0.000 2.235 17 N HA 0.289 5.031 4.740 0.003 0.000 0.293 17 N C -1.730 173.792 175.510 0.020 0.000 1.083 17 N CA -0.320 52.738 53.050 0.013 0.000 0.801 17 N CB 1.950 40.447 38.487 0.015 0.000 1.559 17 N HN 0.285 nan 8.380 nan 0.000 0.472 18 E N 1.696 121.906 120.200 0.017 0.000 2.001 18 E HA 0.289 4.641 4.350 0.003 0.000 0.279 18 E C -0.156 176.461 176.600 0.028 0.000 1.045 18 E CA -0.406 56.004 56.400 0.016 0.000 0.833 18 E CB 1.101 30.802 29.700 0.001 0.000 1.077 18 E HN 0.323 nan 8.360 nan 0.000 0.397 19 I N 3.373 123.976 120.570 0.055 0.000 2.315 19 I HA 0.039 4.211 4.170 0.003 0.000 0.291 19 I C 1.392 177.526 176.117 0.028 0.000 1.006 19 I CA -0.007 61.343 61.300 0.083 0.000 1.265 19 I CB 1.168 39.278 38.000 0.183 0.000 1.387 19 I HN 0.528 nan 8.210 nan 0.000 0.475 20 E N 2.967 123.174 120.200 0.011 0.000 2.122 20 E HA -0.019 4.333 4.350 0.003 0.000 0.190 20 E C 0.606 177.173 176.600 -0.056 0.000 0.977 20 E CA 0.824 57.203 56.400 -0.034 0.000 0.820 20 E CB 0.611 30.308 29.700 -0.004 0.000 0.770 20 E HN 0.623 nan 8.360 nan 0.000 0.462 21 T N -1.007 113.569 114.554 0.035 0.000 2.887 21 T HA 0.142 4.494 4.350 0.003 0.000 0.292 21 T C 0.813 175.645 174.700 0.220 0.000 1.087 21 T CA -0.479 61.674 62.100 0.088 0.000 1.009 21 T CB 1.647 70.548 68.868 0.055 0.000 1.203 21 T HN 0.009 nan 8.240 nan 0.000 0.518 22 Q N 1.096 121.046 119.800 0.249 0.000 2.124 22 Q HA -0.110 4.232 4.340 0.003 0.000 0.202 22 Q C 0.900 176.953 176.000 0.088 0.000 0.977 22 Q CA 1.776 57.691 55.803 0.186 0.000 0.850 22 Q CB -0.186 28.626 28.738 0.124 0.000 0.901 22 Q HN 0.616 nan 8.270 nan 0.000 0.429 23 D N 1.368 121.811 120.400 0.072 0.000 2.144 23 D HA -0.142 4.500 4.640 0.003 0.000 0.199 23 D C 1.661 177.988 176.300 0.044 0.000 0.984 23 D CA 1.217 55.245 54.000 0.046 0.000 0.834 23 D CB -0.031 40.791 40.800 0.038 0.000 0.955 23 D HN 0.473 nan 8.370 nan 0.000 0.465 24 E N 0.169 120.404 120.200 0.058 0.000 2.118 24 E HA -0.173 4.179 4.350 0.003 0.000 0.195 24 E C 2.048 178.676 176.600 0.046 0.000 0.992 24 E CA 0.394 56.825 56.400 0.051 0.000 0.804 24 E CB -0.020 29.716 29.700 0.060 0.000 0.741 24 E HN 0.094 nan 8.360 nan 0.000 0.458 25 L N 0.327 121.583 121.223 0.054 0.000 2.093 25 L HA -0.117 4.225 4.340 0.003 0.000 0.208 25 L C 2.072 178.941 176.870 -0.002 0.000 1.085 25 L CA 1.228 56.080 54.840 0.020 0.000 0.755 25 L CB -0.121 41.936 42.059 -0.003 0.000 0.904 25 L HN -0.054 nan 8.230 nan 0.000 0.435 26 V N -0.211 119.707 119.914 0.007 0.000 2.427 26 V HA -0.246 3.876 4.120 0.003 0.000 0.248 26 V C 2.228 178.332 176.094 0.017 0.000 1.051 26 V CA 1.922 64.226 62.300 0.006 0.000 1.048 26 V CB -0.797 31.034 31.823 0.013 0.000 0.666 26 V HN 0.451 nan 8.190 nan 0.000 0.456 27 D N -0.257 120.156 120.400 0.022 0.000 2.123 27 D HA -0.108 4.534 4.640 0.003 0.000 0.200 27 D C 2.223 178.539 176.300 0.027 0.000 0.976 27 D CA 1.090 55.105 54.000 0.025 0.000 0.831 27 D CB -0.154 40.661 40.800 0.025 0.000 0.974 27 D HN 0.259 nan 8.370 nan 0.000 0.469 28 M N 0.565 120.179 119.600 0.022 0.000 2.267 28 M HA -0.084 4.398 4.480 0.003 0.000 0.263 28 M C 2.328 178.642 176.300 0.024 0.000 1.063 28 M CA 0.748 56.060 55.300 0.020 0.000 1.090 28 M CB -0.795 31.812 32.600 0.012 0.000 1.392 28 M HN 0.064 nan 8.290 nan 0.000 0.422 29 L N -0.814 120.418 121.223 0.015 0.000 2.109 29 L HA -0.167 4.175 4.340 0.003 0.000 0.207 29 L C 2.512 179.447 176.870 0.108 0.000 1.086 29 L CA 0.984 55.839 54.840 0.024 0.000 0.760 29 L CB -0.561 41.488 42.059 -0.017 0.000 0.910 29 L HN 0.282 nan 8.230 nan 0.000 0.437 30 K N -0.246 120.199 120.400 0.074 0.000 2.167 30 K HA -0.156 4.166 4.320 0.003 0.000 0.203 30 K C 2.190 178.829 176.600 0.064 0.000 1.052 30 K CA 0.678 57.008 56.287 0.073 0.000 0.956 30 K CB 0.130 32.658 32.500 0.047 0.000 0.735 30 K HN 0.184 nan 8.250 nan 0.000 0.451 31 Q N 0.562 120.395 119.800 0.056 0.000 2.297 31 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 31 Q C 0.326 176.361 176.000 0.059 0.000 0.962 31 Q CA 1.330 57.160 55.803 0.046 0.000 0.879 31 Q CB 0.297 29.056 28.738 0.036 0.000 0.947 31 Q HN 0.325 nan 8.270 nan 0.000 0.462 32 D N -1.103 119.352 120.400 0.093 0.000 2.327 32 D HA 0.117 4.759 4.640 0.003 0.000 0.205 32 D C 0.592 176.977 176.300 0.141 0.000 0.989 32 D CA 1.095 55.172 54.000 0.127 0.000 0.873 32 D CB 0.597 41.500 40.800 0.172 0.000 0.955 32 D HN 0.363 nan 8.370 nan 0.000 0.515 33 G N 0.286 109.172 108.800 0.143 0.000 2.618 33 G HA2 -0.180 3.782 3.960 0.003 0.000 0.180 33 G HA3 -0.180 3.782 3.960 0.003 0.000 0.180 33 G C -0.852 174.030 174.900 -0.030 0.000 1.092 33 G CA -0.732 44.394 45.100 0.043 0.000 0.856 33 G HN 0.155 nan 8.290 nan 0.000 0.496 34 Y N -0.141 120.156 120.300 -0.004 0.000 2.499 34 Y HA 0.580 5.132 4.550 0.003 0.000 0.347 34 Y C 0.562 176.458 175.900 -0.007 0.000 0.987 34 Y CA -1.107 56.988 58.100 -0.007 0.000 1.044 34 Y CB 1.783 40.239 38.460 -0.007 0.000 1.245 34 Y HN 0.263 nan 8.280 nan 0.000 0.461 35 K N 2.298 122.774 120.400 0.126 0.000 2.264 35 K HA 0.743 5.065 4.320 0.003 0.000 0.277 35 K C -1.417 175.230 176.600 0.079 0.000 1.067 35 K CA -0.498 55.831 56.287 0.071 0.000 0.900 35 K CB 0.999 33.515 32.500 0.025 0.000 1.124 35 K HN 0.320 nan 8.250 nan 0.000 0.469 36 V N 1.390 121.341 119.914 0.062 0.000 3.012 36 V HA 0.391 4.513 4.120 0.003 0.000 0.307 36 V C -0.424 175.686 176.094 0.027 0.000 1.166 36 V CA -0.969 61.356 62.300 0.042 0.000 0.974 36 V CB 2.337 34.182 31.823 0.038 0.000 1.040 36 V HN 0.961 nan 8.190 nan 0.000 0.428 37 T N -0.788 113.777 114.554 0.018 0.000 2.888 37 T HA 0.364 4.716 4.350 0.003 0.000 0.284 37 T C 0.625 175.332 174.700 0.011 0.000 1.017 37 T CA -0.446 61.663 62.100 0.014 0.000 1.022 37 T CB 1.867 70.742 68.868 0.012 0.000 1.013 37 T HN 0.714 nan 8.240 nan 0.000 0.465 38 Q N 0.918 120.725 119.800 0.011 0.000 2.449 38 Q HA -0.165 4.177 4.340 0.003 0.000 0.214 38 Q C 1.926 177.931 176.000 0.008 0.000 0.986 38 Q CA 1.492 57.301 55.803 0.010 0.000 0.893 38 Q CB -0.519 28.226 28.738 0.013 0.000 0.940 38 Q HN 0.913 nan 8.270 nan 0.000 0.477 39 A N -0.944 121.881 122.820 0.008 0.000 2.081 39 A HA -0.020 4.302 4.320 0.003 0.000 0.214 39 A C 1.916 179.504 177.584 0.007 0.000 1.158 39 A CA 1.148 53.190 52.037 0.008 0.000 0.724 39 A CB -0.018 18.987 19.000 0.008 0.000 0.826 39 A HN 0.386 nan 8.150 nan 0.000 0.463 40 T N -1.131 113.426 114.554 0.006 0.000 2.901 40 T HA -0.040 4.312 4.350 0.003 0.000 0.252 40 T C 1.904 176.606 174.700 0.003 0.000 1.035 40 T CA 1.101 63.205 62.100 0.006 0.000 1.142 40 T CB -0.430 68.441 68.868 0.006 0.000 0.869 40 T HN 0.167 nan 8.240 nan 0.000 0.442 41 V N 2.877 122.788 119.914 -0.005 0.000 2.282 41 V HA -0.225 3.897 4.120 0.003 0.000 0.249 41 V C 2.632 178.706 176.094 -0.034 0.000 1.057 41 V CA 2.801 65.087 62.300 -0.023 0.000 1.032 41 V CB -0.971 30.834 31.823 -0.029 0.000 0.645 41 V HN 0.704 nan 8.190 nan 0.000 0.447 42 S N -0.139 115.548 115.700 -0.022 0.000 2.419 42 S HA -0.297 4.175 4.470 0.003 0.000 0.235 42 S C 2.131 176.721 174.600 -0.016 0.000 1.019 42 S CA 1.840 60.027 58.200 -0.023 0.000 0.982 42 S CB -0.743 62.455 63.200 -0.003 0.000 0.789 42 S HN 0.727 nan 8.310 nan 0.000 0.490 43 R N 1.134 121.635 120.500 0.001 0.000 2.093 43 R HA -0.038 4.304 4.340 0.003 0.000 0.224 43 R C 1.406 177.727 176.300 0.034 0.000 1.101 43 R CA 1.449 57.560 56.100 0.019 0.000 0.979 43 R CB -0.262 30.054 30.300 0.027 0.000 0.877 43 R HN 0.423 nan 8.270 nan 0.000 0.441 44 D N 0.505 120.931 120.400 0.043 0.000 2.144 44 D HA -0.141 4.501 4.640 0.003 0.000 0.200 44 D C 1.812 178.057 176.300 -0.092 0.000 0.978 44 D CA 1.005 55.052 54.000 0.078 0.000 0.833 44 D CB -0.005 40.861 40.800 0.110 0.000 0.961 44 D HN 0.201 nan 8.370 nan 0.000 0.470 45 I N 1.524 122.023 120.570 -0.118 0.000 2.286 45 I HA -0.227 3.945 4.170 0.003 0.000 0.248 45 I C 2.756 178.817 176.117 -0.094 0.000 1.115 45 I CA 1.430 62.620 61.300 -0.182 0.000 1.392 45 I CB -0.636 37.214 38.000 -0.250 0.000 1.065 45 I HN -0.023 nan 8.210 nan 0.000 0.418 46 K N 0.116 120.497 120.400 -0.033 0.000 2.167 46 K HA -0.059 4.262 4.320 0.003 0.000 0.203 46 K C 1.934 178.594 176.600 0.099 0.000 1.052 46 K CA 1.357 57.669 56.287 0.041 0.000 0.956 46 K CB -0.881 31.640 32.500 0.035 0.000 0.735 46 K HN 0.513 nan 8.250 nan 0.000 0.451 47 E N 0.094 120.288 120.200 -0.011 0.000 2.072 47 E HA 0.064 4.415 4.350 0.003 0.000 0.190 47 E C 1.908 178.314 176.600 -0.324 0.000 0.982 47 E CA 0.935 57.277 56.400 -0.097 0.000 0.803 47 E CB -0.036 29.645 29.700 -0.031 0.000 0.755 47 E HN 0.440 nan 8.360 nan 0.000 0.453 48 L N -0.218 120.802 121.223 -0.338 0.000 2.492 48 L HA 0.035 4.377 4.340 0.003 0.000 0.223 48 L C 0.078 176.840 176.870 -0.181 0.000 1.132 48 L CA 0.429 55.050 54.840 -0.365 0.000 0.850 48 L CB -0.411 41.437 42.059 -0.351 0.000 0.966 48 L HN 0.330 nan 8.230 nan 0.000 0.454 49 H N -1.476 117.509 119.070 -0.142 0.000 2.862 49 H HA -0.144 4.414 4.556 0.003 0.000 0.290 49 H C 0.319 175.567 175.328 -0.134 0.000 1.211 49 H CA -0.495 55.488 56.048 -0.108 0.000 1.140 49 H CB -1.768 27.945 29.762 -0.082 0.000 1.341 49 H HN 0.248 nan 8.280 nan 0.000 0.392 50 L N 0.896 122.092 121.223 -0.044 0.000 2.482 50 L HA 0.244 4.585 4.340 0.003 0.000 0.273 50 L C 1.175 178.020 176.870 -0.042 0.000 1.228 50 L CA 0.434 55.223 54.840 -0.086 0.000 0.827 50 L CB 0.461 42.412 42.059 -0.181 0.000 1.099 50 L HN 0.144 nan 8.230 nan 0.000 0.494 51 V N -0.890 119.005 119.914 -0.032 0.000 3.182 51 V HA 0.567 4.689 4.120 0.003 0.000 0.308 51 V C -0.879 175.262 176.094 0.077 0.000 1.240 51 V CA -1.267 60.997 62.300 -0.060 0.000 1.063 51 V CB 2.053 33.548 31.823 -0.547 0.000 1.076 51 V HN 0.640 nan 8.190 nan 0.000 0.446 52 K N 0.645 121.067 120.400 0.037 0.000 2.138 52 K HA 0.849 5.171 4.320 0.003 0.000 0.263 52 K C -1.356 175.332 176.600 0.147 0.000 0.965 52 K CA -0.637 55.667 56.287 0.029 0.000 0.868 52 K CB 2.038 34.544 32.500 0.009 0.000 1.083 52 K HN 0.597 nan 8.250 nan 0.000 0.443 53 V N 3.537 123.490 119.914 0.066 0.000 2.876 53 V HA 0.330 4.452 4.120 0.003 0.000 0.312 53 V C -2.417 173.474 176.094 -0.338 0.000 1.085 53 V CA -2.378 59.911 62.300 -0.018 0.000 0.945 53 V CB 1.966 33.792 31.823 0.006 0.000 1.017 53 V HN 0.640 nan 8.190 nan 0.000 0.428 54 P HA 0.288 nan 4.420 nan 0.000 0.270 54 P C -0.477 176.598 177.300 -0.377 0.000 1.227 54 P CA 0.257 62.869 63.100 -0.813 0.000 0.788 54 P CB 0.431 31.799 31.700 -0.554 0.000 0.926 55 T N 0.601 114.977 114.554 -0.296 0.000 2.906 55 T HA 0.212 4.564 4.350 0.003 0.000 0.295 55 T C 0.844 175.484 174.700 -0.100 0.000 1.075 55 T CA -0.468 61.544 62.100 -0.148 0.000 1.005 55 T CB 0.977 69.784 68.868 -0.102 0.000 1.136 55 T HN 0.148 nan 8.240 nan 0.000 0.498 56 N N 1.357 120.018 118.700 -0.064 0.000 2.519 56 N HA -0.085 4.657 4.740 0.003 0.000 0.186 56 N C 1.289 176.781 175.510 -0.030 0.000 1.062 56 N CA 0.668 53.692 53.050 -0.042 0.000 0.910 56 N CB -0.151 38.317 38.487 -0.031 0.000 0.958 56 N HN 0.603 nan 8.380 nan 0.000 0.445 57 N N -1.537 117.146 118.700 -0.029 0.000 2.236 57 N HA 0.190 4.932 4.740 0.003 0.000 0.196 57 N C 0.968 176.476 175.510 -0.003 0.000 1.114 57 N CA 0.499 53.541 53.050 -0.013 0.000 0.859 57 N CB 0.439 38.921 38.487 -0.008 0.000 0.982 57 N HN 0.042 nan 8.380 nan 0.000 0.493 58 G N -0.649 108.143 108.800 -0.013 0.000 2.159 58 G HA2 -0.255 3.707 3.960 0.003 0.000 0.227 58 G HA3 -0.255 3.707 3.960 0.003 0.000 0.227 58 G C 0.043 174.986 174.900 0.071 0.000 0.986 58 G CA 0.267 45.379 45.100 0.020 0.000 0.651 58 G HN 0.803 nan 8.290 nan 0.000 0.523 59 S N -0.858 114.866 115.700 0.039 0.000 2.739 59 S HA 0.838 5.310 4.470 0.003 0.000 0.306 59 S C -0.735 173.914 174.600 0.082 0.000 1.115 59 S CA -0.966 57.308 58.200 0.124 0.000 0.985 59 S CB 1.921 65.157 63.200 0.060 0.000 1.133 59 S HN 0.485 nan 8.310 nan 0.000 0.541 60 Y N 1.097 121.359 120.300 -0.063 0.000 2.328 60 Y HA 0.508 5.059 4.550 0.001 0.000 0.336 60 Y C 0.470 176.279 175.900 -0.151 0.000 0.960 60 Y CA -0.900 57.147 58.100 -0.089 0.000 1.134 60 Y CB 1.531 39.934 38.460 -0.095 0.000 1.166 60 Y HN 0.861 nan 8.280 nan 0.000 0.464 61 K N 0.733 121.100 120.400 -0.056 0.000 2.288 61 K HA 0.603 4.925 4.320 0.003 0.000 0.234 61 K C -1.449 175.074 176.600 -0.128 0.000 1.037 61 K CA -0.903 55.326 56.287 -0.097 0.000 0.914 61 K CB 1.128 33.609 32.500 -0.033 0.000 1.197 61 K HN 0.347 nan 8.250 nan 0.000 0.471 62 Y N -0.048 120.254 120.300 0.004 0.000 2.335 62 Y HA 0.412 4.965 4.550 0.005 0.000 0.323 62 Y C 0.228 176.103 175.900 -0.042 0.000 1.224 62 Y CA 0.043 58.130 58.100 -0.022 0.000 1.241 62 Y CB 2.042 40.486 38.460 -0.027 0.000 1.235 62 Y HN 0.737 nan 8.280 nan 0.000 0.492 63 S N 0.306 116.087 115.700 0.135 0.000 2.724 63 S HA 0.561 5.033 4.470 0.003 0.000 0.278 63 S C -1.401 173.178 174.600 -0.036 0.000 1.190 63 S CA -0.947 57.269 58.200 0.026 0.000 0.860 63 S CB 0.796 63.999 63.200 0.004 0.000 1.206 63 S HN 0.426 nan 8.310 nan 0.000 0.507 64 L N 1.826 123.020 121.223 -0.050 0.000 2.399 64 L HA 0.389 4.731 4.340 0.003 0.000 0.265 64 L C -1.729 175.082 176.870 -0.099 0.000 1.089 64 L CA -2.029 52.770 54.840 -0.070 0.000 0.802 64 L CB 0.596 42.631 42.059 -0.041 0.000 1.180 64 L HN 0.459 nan 8.230 nan 0.000 0.454 65 P HA -0.162 nan 4.420 nan 0.000 0.215 65 P C 1.152 178.514 177.300 0.104 0.000 1.153 65 P CA 1.254 64.318 63.100 -0.060 0.000 0.853 65 P CB 0.198 31.910 31.700 0.020 0.000 0.788 66 A N -0.678 122.182 122.820 0.066 0.000 2.178 66 A HA -0.138 4.184 4.320 0.003 0.000 0.218 66 A C 1.181 178.814 177.584 0.082 0.000 1.157 66 A CA 0.513 52.596 52.037 0.077 0.000 0.689 66 A CB -1.390 17.634 19.000 0.041 0.000 0.787 66 A HN 0.129 nan 8.150 nan 0.000 0.465 67 D N 0.437 120.887 120.400 0.084 0.000 2.520 67 D HA -0.040 4.602 4.640 0.003 0.000 0.243 67 D C 0.709 177.077 176.300 0.112 0.000 1.160 67 D CA 0.372 54.421 54.000 0.082 0.000 0.877 67 D CB 0.456 41.301 40.800 0.074 0.000 1.150 67 D HN 0.487 nan 8.370 nan 0.000 0.494 68 Q N 2.705 122.541 119.800 0.060 0.000 2.508 68 Q HA -0.174 4.168 4.340 0.003 0.000 0.214 68 Q C 1.408 177.427 176.000 0.032 0.000 0.979 68 Q CA 0.600 56.426 55.803 0.038 0.000 0.911 68 Q CB 0.217 28.960 28.738 0.007 0.000 0.969 68 Q HN 0.243 nan 8.270 nan 0.000 0.504 69 R N -0.110 120.425 120.500 0.057 0.000 2.312 69 R HA 0.031 4.373 4.340 0.003 0.000 0.205 69 R C -0.359 176.003 176.300 0.103 0.000 0.904 69 R CA -0.024 56.101 56.100 0.042 0.000 1.052 69 R CB 0.080 30.389 30.300 0.016 0.000 1.014 69 R HN 0.006 nan 8.270 nan 0.000 0.503 70 F N 2.519 122.465 119.950 -0.008 0.000 2.404 70 F HA 0.302 4.831 4.527 0.002 0.000 0.359 70 F C -0.027 175.781 175.800 0.014 0.000 1.134 70 F CA -1.154 56.852 58.000 0.011 0.000 1.160 70 F CB -0.038 38.976 39.000 0.022 0.000 1.186 70 F HN 0.214 nan 8.300 nan 0.000 0.526 71 N N 6.123 124.547 118.700 -0.460 0.000 2.642 71 N HA -0.185 4.557 4.740 0.003 0.000 0.269 71 N C -2.159 173.220 175.510 -0.218 0.000 1.073 71 N CA 0.496 53.290 53.050 -0.426 0.000 0.748 71 N CB -0.380 37.671 38.487 -0.728 0.000 0.894 71 N HN 0.386 nan 8.380 nan 0.000 0.548 72 P HA -0.139 nan 4.420 nan 0.000 0.215 72 P C 1.809 179.067 177.300 -0.071 0.000 1.153 72 P CA 0.530 63.582 63.100 -0.080 0.000 0.853 72 P CB 0.152 31.803 31.700 -0.082 0.000 0.788 73 L N -0.710 120.483 121.223 -0.050 0.000 2.079 73 L HA -0.142 4.200 4.340 0.003 0.000 0.210 73 L C 2.391 179.253 176.870 -0.013 0.000 1.081 73 L CA 1.962 56.804 54.840 0.002 0.000 0.752 73 L CB -1.494 40.601 42.059 0.061 0.000 0.896 73 L HN -0.077 nan 8.230 nan 0.000 0.433 74 S N -0.932 114.736 115.700 -0.054 0.000 2.345 74 S HA -0.169 4.303 4.470 0.003 0.000 0.219 74 S C 2.032 176.613 174.600 -0.031 0.000 1.031 74 S CA 1.159 59.328 58.200 -0.051 0.000 0.984 74 S CB -0.169 62.973 63.200 -0.097 0.000 0.874 74 S HN 0.505 nan 8.310 nan 0.000 0.451 75 K N 0.747 121.125 120.400 -0.037 0.000 2.211 75 K HA -0.031 4.291 4.320 0.003 0.000 0.204 75 K C 2.031 178.627 176.600 -0.006 0.000 1.047 75 K CA 0.996 57.277 56.287 -0.010 0.000 0.935 75 K CB -0.285 32.214 32.500 -0.002 0.000 0.728 75 K HN 0.392 nan 8.250 nan 0.000 0.452 76 L N 1.116 122.330 121.223 -0.015 0.000 2.072 76 L HA -0.173 4.169 4.340 0.003 0.000 0.205 76 L C 2.519 179.395 176.870 0.011 0.000 1.079 76 L CA 1.287 56.122 54.840 -0.007 0.000 0.752 76 L CB -0.152 41.895 42.059 -0.019 0.000 0.906 76 L HN 0.138 nan 8.230 nan 0.000 0.436 77 K N 0.022 120.428 120.400 0.010 0.000 2.057 77 K HA -0.245 4.077 4.320 0.003 0.000 0.207 77 K C 2.360 178.967 176.600 0.012 0.000 1.049 77 K CA 1.761 58.054 56.287 0.010 0.000 0.931 77 K CB -0.008 32.494 32.500 0.003 0.000 0.714 77 K HN 0.274 nan 8.250 nan 0.000 0.440 78 R N 0.541 121.049 120.500 0.013 0.000 2.081 78 R HA -0.007 4.335 4.340 0.003 0.000 0.235 78 R C 2.306 178.623 176.300 0.028 0.000 1.131 78 R CA 1.706 57.818 56.100 0.019 0.000 0.960 78 R CB -1.453 28.859 30.300 0.020 0.000 0.856 78 R HN 0.480 nan 8.270 nan 0.000 0.436 79 A N 0.823 123.660 122.820 0.028 0.000 1.841 79 A HA 0.073 4.395 4.320 0.003 0.000 0.214 79 A C 2.499 180.117 177.584 0.057 0.000 1.195 79 A CA 1.351 53.409 52.037 0.035 0.000 0.611 79 A CB -0.482 18.534 19.000 0.026 0.000 0.835 79 A HN 0.424 nan 8.150 nan 0.000 0.443 80 L N -0.944 120.317 121.223 0.063 0.000 2.081 80 L HA -0.273 4.069 4.340 0.003 0.000 0.212 80 L C 2.882 179.829 176.870 0.128 0.000 1.080 80 L CA 1.737 56.641 54.840 0.107 0.000 0.754 80 L CB -0.390 41.714 42.059 0.075 0.000 0.893 80 L HN 0.478 nan 8.230 nan 0.000 0.433 81 M N -1.071 118.570 119.600 0.069 0.000 2.229 81 M HA -0.185 4.297 4.480 0.003 0.000 0.264 81 M C 1.554 177.906 176.300 0.087 0.000 1.063 81 M CA 1.422 56.760 55.300 0.064 0.000 1.114 81 M CB -0.375 32.241 32.600 0.027 0.000 1.387 81 M HN 0.192 nan 8.290 nan 0.000 0.420 82 D N 0.373 120.816 120.400 0.072 0.000 2.162 82 D HA 0.005 4.647 4.640 0.003 0.000 0.203 82 D C 1.622 177.963 176.300 0.069 0.000 0.967 82 D CA 1.288 55.324 54.000 0.061 0.000 0.840 82 D CB 0.085 40.910 40.800 0.043 0.000 0.972 82 D HN 0.307 nan 8.370 nan 0.000 0.482 83 A N -0.441 122.428 122.820 0.083 0.000 2.343 83 A HA 0.167 4.489 4.320 0.003 0.000 0.223 83 A C 0.524 178.155 177.584 0.079 0.000 1.214 83 A CA -0.539 51.537 52.037 0.064 0.000 0.900 83 A CB -0.361 18.664 19.000 0.041 0.000 0.942 83 A HN 0.127 nan 8.150 nan 0.000 0.507 84 F N 0.208 120.162 119.950 0.008 0.000 2.628 84 F HA 0.207 4.735 4.527 0.003 0.000 0.362 84 F C 0.993 176.798 175.800 0.009 0.000 1.148 84 F CA 1.176 59.181 58.000 0.010 0.000 1.352 84 F CB 0.872 39.879 39.000 0.012 0.000 1.081 84 F HN -0.093 nan 8.300 nan 0.000 0.605 85 V N 2.965 122.212 119.914 -1.111 0.000 3.161 85 V HA 0.226 4.348 4.120 0.003 0.000 0.228 85 V C -0.244 175.281 176.094 -0.947 0.000 1.415 85 V CA 0.135 61.999 62.300 -0.726 0.000 1.285 85 V CB 0.266 31.875 31.823 -0.356 0.000 1.100 85 V HN 0.760 nan 8.190 nan 0.000 0.478 86 K N -0.321 119.378 120.400 -1.168 0.000 2.642 86 K HA 0.618 4.940 4.320 0.003 0.000 0.290 86 K C -2.395 174.059 176.600 -0.243 0.000 1.006 86 K CA -0.493 55.459 56.287 -0.558 0.000 0.869 86 K CB 3.098 35.459 32.500 -0.230 0.000 1.499 86 K HN 0.124 nan 8.250 nan 0.000 0.403 87 I N 1.399 122.025 120.570 0.093 0.000 2.775 87 I HA 0.436 4.608 4.170 0.003 0.000 0.295 87 I C -2.156 174.027 176.117 0.111 0.000 1.287 87 I CA -0.364 61.037 61.300 0.169 0.000 1.029 87 I CB 2.094 40.300 38.000 0.344 0.000 1.282 87 I HN 0.758 nan 8.210 nan 0.000 0.426 88 D N 3.728 124.174 120.400 0.077 0.000 2.609 88 D HA 0.639 5.281 4.640 0.003 0.000 0.239 88 D C -1.562 174.768 176.300 0.049 0.000 1.229 88 D CA 0.027 54.060 54.000 0.054 0.000 0.808 88 D CB 2.627 43.447 40.800 0.034 0.000 1.448 88 D HN 0.609 nan 8.370 nan 0.000 0.433 89 S N -0.015 115.707 115.700 0.037 0.000 2.697 89 S HA 1.036 5.508 4.470 0.003 0.000 0.289 89 S C -0.611 174.000 174.600 0.018 0.000 1.149 89 S CA -0.224 57.996 58.200 0.032 0.000 0.850 89 S CB 1.972 65.190 63.200 0.031 0.000 1.151 89 S HN 0.838 nan 8.310 nan 0.000 0.491 90 A N 0.855 123.682 122.820 0.011 0.000 3.865 90 A HA 0.805 5.127 4.320 0.003 0.000 0.284 90 A C 1.138 178.700 177.584 -0.036 0.000 1.105 90 A CA 0.090 52.123 52.037 -0.005 0.000 0.605 90 A CB -0.369 18.636 19.000 0.007 0.000 1.594 90 A HN 1.799 nan 8.150 nan 0.000 0.741 91 S N 0.538 116.200 115.700 -0.063 0.000 2.470 91 S HA -0.337 4.135 4.470 0.003 0.000 0.255 91 S C 1.300 175.724 174.600 -0.294 0.000 1.058 91 S CA 2.326 60.407 58.200 -0.198 0.000 1.310 91 S CB -1.085 62.024 63.200 -0.151 0.000 1.222 91 S HN 0.783 nan 8.310 nan 0.000 0.431 92 H N 1.373 120.453 119.070 0.016 0.000 2.855 92 H HA 0.396 4.954 4.556 0.003 0.000 0.259 92 H C 1.101 176.444 175.328 0.025 0.000 0.972 92 H CA 0.491 56.550 56.048 0.019 0.000 1.213 92 H CB 0.007 29.779 29.762 0.018 0.000 1.451 92 H HN 0.592 nan 8.280 nan 0.000 0.484 93 M N 0.660 120.343 119.600 0.139 0.000 2.283 93 M HA 0.458 4.940 4.480 0.003 0.000 0.314 93 M C -0.548 175.791 176.300 0.065 0.000 1.153 93 M CA -0.293 55.062 55.300 0.092 0.000 1.084 93 M CB 2.553 35.200 32.600 0.077 0.000 1.468 93 M HN -0.001 nan 8.290 nan 0.000 0.474 94 I N 1.800 122.408 120.570 0.062 0.000 2.607 94 I HA 0.528 4.700 4.170 0.003 0.000 0.290 94 I C -1.879 174.270 176.117 0.055 0.000 1.129 94 I CA -0.906 60.430 61.300 0.060 0.000 1.042 94 I CB 2.245 40.289 38.000 0.073 0.000 1.242 94 I HN 0.615 nan 8.210 nan 0.000 0.421 95 V N 7.677 127.620 119.914 0.048 0.000 2.384 95 V HA 0.418 4.540 4.120 0.003 0.000 0.287 95 V C -0.487 175.632 176.094 0.042 0.000 1.020 95 V CA -0.593 61.729 62.300 0.036 0.000 0.850 95 V CB 1.461 33.297 31.823 0.022 0.000 0.987 95 V HN 0.534 nan 8.190 nan 0.000 0.436 96 L N 6.305 127.552 121.223 0.040 0.000 2.298 96 L HA 0.582 4.924 4.340 0.003 0.000 0.284 96 L C -0.238 176.625 176.870 -0.012 0.000 1.013 96 L CA -0.062 54.805 54.840 0.045 0.000 0.824 96 L CB 1.150 43.262 42.059 0.088 0.000 1.221 96 L HN 0.539 nan 8.230 nan 0.000 0.418 97 K N 3.531 123.881 120.400 -0.083 0.000 2.185 97 K HA 0.661 4.983 4.320 0.003 0.000 0.269 97 K C -0.223 176.271 176.600 -0.175 0.000 0.987 97 K CA -0.527 55.689 56.287 -0.118 0.000 0.865 97 K CB 1.572 33.990 32.500 -0.137 0.000 1.090 97 K HN 0.774 nan 8.250 nan 0.000 0.450 98 T N -0.969 113.523 114.554 -0.104 0.000 2.773 98 T HA 0.489 4.841 4.350 0.003 0.000 0.278 98 T C 0.414 175.073 174.700 -0.069 0.000 1.011 98 T CA -1.048 61.002 62.100 -0.085 0.000 1.014 98 T CB 0.759 69.615 68.868 -0.019 0.000 1.293 98 T HN 0.341 nan 8.240 nan 0.000 0.554 99 M N 1.169 120.744 119.600 -0.042 0.000 2.167 99 M HA 0.281 4.763 4.480 0.003 0.000 0.300 99 M C -2.200 174.087 176.300 -0.022 0.000 1.171 99 M CA -1.588 53.693 55.300 -0.031 0.000 1.171 99 M CB -0.361 32.231 32.600 -0.013 0.000 1.396 99 M HN 0.420 nan 8.290 nan 0.000 0.466 100 P HA -0.001 nan 4.420 nan 0.000 0.262 100 P C 0.114 177.409 177.300 -0.009 0.000 1.182 100 P CA 0.840 63.932 63.100 -0.014 0.000 0.761 100 P CB 0.167 31.860 31.700 -0.012 0.000 0.795 101 G N 3.062 111.857 108.800 -0.009 0.000 2.372 101 G HA2 -0.270 3.692 3.960 0.003 0.000 0.297 101 G HA3 -0.270 3.692 3.960 0.003 0.000 0.297 101 G C 0.564 175.462 174.900 -0.003 0.000 1.005 101 G CA -0.090 45.007 45.100 -0.006 0.000 1.173 101 G HN 0.637 nan 8.290 nan 0.000 0.511 102 N N -1.082 117.615 118.700 -0.004 0.000 2.028 102 N HA 0.153 4.895 4.740 0.003 0.000 0.230 102 N C 2.249 177.759 175.510 0.000 0.000 1.354 102 N CA 0.594 53.644 53.050 0.001 0.000 0.855 102 N CB 0.029 38.518 38.487 0.004 0.000 1.111 102 N HN 0.514 nan 8.380 nan 0.000 0.480 103 A N 1.953 124.771 122.820 -0.004 0.000 1.845 103 A HA -0.169 4.153 4.320 0.003 0.000 0.215 103 A C 2.051 179.632 177.584 -0.006 0.000 1.195 103 A CA 1.267 53.302 52.037 -0.004 0.000 0.616 103 A CB -0.513 18.483 19.000 -0.007 0.000 0.832 103 A HN 0.111 nan 8.150 nan 0.000 0.443 104 Q N -0.482 119.313 119.800 -0.008 0.000 2.082 104 Q HA -0.306 4.036 4.340 0.003 0.000 0.211 104 Q C 2.441 178.434 176.000 -0.012 0.000 1.002 104 Q CA 2.165 57.962 55.803 -0.010 0.000 0.868 104 Q CB -0.880 27.853 28.738 -0.008 0.000 0.931 104 Q HN 0.685 nan 8.270 nan 0.000 0.414 105 A N 0.646 123.460 122.820 -0.009 0.000 1.855 105 A HA -0.136 4.186 4.320 0.003 0.000 0.215 105 A C 2.194 179.769 177.584 -0.016 0.000 1.191 105 A CA 1.287 53.318 52.037 -0.010 0.000 0.613 105 A CB -0.723 18.275 19.000 -0.004 0.000 0.829 105 A HN 0.343 nan 8.150 nan 0.000 0.442 106 I N -0.090 120.474 120.570 -0.011 0.000 2.335 106 I HA -0.217 3.955 4.170 0.003 0.000 0.251 106 I C 2.566 178.662 176.117 -0.034 0.000 1.129 106 I CA 1.080 62.371 61.300 -0.015 0.000 1.402 106 I CB -0.560 37.444 38.000 0.006 0.000 1.069 106 I HN 0.420 nan 8.210 nan 0.000 0.424 107 G N 0.379 109.161 108.800 -0.029 0.000 2.443 107 G HA2 -0.141 3.821 3.960 0.003 0.000 0.219 107 G HA3 -0.141 3.821 3.960 0.003 0.000 0.219 107 G C 1.834 176.700 174.900 -0.058 0.000 1.131 107 G CA 0.746 45.822 45.100 -0.040 0.000 0.775 107 G HN 0.488 nan 8.290 nan 0.000 0.547 108 A N 0.548 123.339 122.820 -0.049 0.000 1.897 108 A HA 0.210 4.532 4.320 0.003 0.000 0.215 108 A C 2.360 179.899 177.584 -0.076 0.000 1.181 108 A CA 0.829 52.834 52.037 -0.053 0.000 0.620 108 A CB -0.341 18.637 19.000 -0.036 0.000 0.821 108 A HN 0.324 nan 8.150 nan 0.000 0.443 109 L N -0.928 120.248 121.223 -0.078 0.000 2.083 109 L HA -0.193 4.149 4.340 0.003 0.000 0.209 109 L C 2.818 179.582 176.870 -0.177 0.000 1.083 109 L CA 1.266 56.045 54.840 -0.101 0.000 0.752 109 L CB -0.399 41.613 42.059 -0.078 0.000 0.899 109 L HN 0.437 nan 8.230 nan 0.000 0.433 110 M N -0.734 118.747 119.600 -0.198 0.000 2.175 110 M HA -0.196 4.286 4.480 0.003 0.000 0.264 110 M C 1.453 177.558 176.300 -0.325 0.000 1.063 110 M CA 1.459 56.562 55.300 -0.327 0.000 1.119 110 M CB -0.441 32.009 32.600 -0.250 0.000 1.377 110 M HN 0.177 nan 8.290 nan 0.000 0.415 111 D N 0.094 120.377 120.400 -0.195 0.000 2.312 111 D HA -0.067 4.575 4.640 0.003 0.000 0.211 111 D C 1.088 177.299 176.300 -0.148 0.000 0.964 111 D CA 0.865 54.775 54.000 -0.150 0.000 0.877 111 D CB -0.486 40.259 40.800 -0.092 0.000 0.924 111 D HN 0.484 nan 8.370 nan 0.000 0.515 112 N N -0.254 118.350 118.700 -0.160 0.000 2.467 112 N HA 0.063 4.805 4.740 0.003 0.000 0.184 112 N C 1.325 176.741 175.510 -0.156 0.000 1.106 112 N CA -0.010 52.964 53.050 -0.126 0.000 0.892 112 N CB 0.422 38.850 38.487 -0.099 0.000 0.969 112 N HN 0.151 nan 8.380 nan 0.000 0.454 113 L N -0.117 120.939 121.223 -0.278 0.000 2.408 113 L HA 0.054 4.396 4.340 0.003 0.000 0.215 113 L C 0.466 177.205 176.870 -0.218 0.000 1.081 113 L CA 0.057 54.687 54.840 -0.351 0.000 0.840 113 L CB -0.027 41.479 42.059 -0.922 0.000 1.002 113 L HN 0.102 nan 8.230 nan 0.000 0.468 114 D N 0.470 120.748 120.400 -0.203 0.000 2.697 114 D HA -0.208 4.434 4.640 0.003 0.000 0.235 114 D C -0.791 175.573 176.300 0.108 0.000 1.167 114 D CA 0.285 54.257 54.000 -0.047 0.000 0.656 114 D CB -0.417 40.378 40.800 -0.009 0.000 1.025 114 D HN 0.076 nan 8.370 nan 0.000 0.419 115 W N 1.032 122.331 121.300 -0.001 0.000 2.251 115 W HA 0.124 4.786 4.660 0.003 0.000 0.327 115 W C 1.719 178.239 176.519 0.002 0.000 1.361 115 W CA -0.060 57.285 57.345 0.000 0.000 1.234 115 W CB -0.239 29.221 29.460 0.001 0.000 1.212 115 W HN 0.259 nan 8.180 nan 0.000 0.557 116 D N 0.332 120.861 120.400 0.215 0.000 2.311 116 D HA -0.262 4.380 4.640 0.003 0.000 0.212 116 D C 0.960 177.324 176.300 0.106 0.000 0.972 116 D CA 1.603 55.674 54.000 0.118 0.000 0.887 116 D CB 0.039 40.882 40.800 0.071 0.000 0.915 116 D HN 0.403 nan 8.370 nan 0.000 0.497 117 E N -0.501 119.780 120.200 0.134 0.000 2.285 117 E HA 0.097 4.449 4.350 0.003 0.000 0.194 117 E C 0.516 177.191 176.600 0.124 0.000 0.997 117 E CA 0.399 56.863 56.400 0.107 0.000 0.845 117 E CB -0.014 29.737 29.700 0.085 0.000 0.782 117 E HN 0.414 nan 8.360 nan 0.000 0.491 118 M N 0.388 120.083 119.600 0.158 0.000 2.216 118 M HA 0.267 4.749 4.480 0.003 0.000 0.356 118 M C 0.748 177.091 176.300 0.071 0.000 1.205 118 M CA 0.086 55.456 55.300 0.117 0.000 1.122 118 M CB 1.256 33.927 32.600 0.118 0.000 1.571 118 M HN 0.062 nan 8.290 nan 0.000 0.464 119 M N 0.828 120.458 119.600 0.050 0.000 2.545 119 M HA 0.273 4.755 4.480 0.003 0.000 0.264 119 M C 0.778 177.087 176.300 0.015 0.000 1.155 119 M CA 0.263 55.579 55.300 0.026 0.000 1.162 119 M CB 0.632 33.240 32.600 0.013 0.000 1.330 119 M HN 0.893 nan 8.290 nan 0.000 0.479 120 G N -0.010 108.799 108.800 0.016 0.000 2.368 120 G HA2 0.392 4.354 3.960 0.003 0.000 0.293 120 G HA3 0.392 4.354 3.960 0.003 0.000 0.293 120 G C -1.360 173.544 174.900 0.005 0.000 1.467 120 G CA -0.601 44.502 45.100 0.004 0.000 0.804 120 G HN 0.103 nan 8.290 nan 0.000 0.535 121 T N -1.862 112.689 114.554 -0.004 0.000 2.909 121 T HA 0.773 5.125 4.350 0.003 0.000 0.299 121 T C -0.820 173.877 174.700 -0.006 0.000 1.073 121 T CA -0.724 61.374 62.100 -0.003 0.000 0.999 121 T CB 1.971 70.830 68.868 -0.014 0.000 1.098 121 T HN 0.689 nan 8.240 nan 0.000 0.477 122 I N 1.942 122.511 120.570 -0.001 0.000 2.468 122 I HA 0.367 4.539 4.170 0.003 0.000 0.284 122 I C -0.403 175.712 176.117 -0.003 0.000 1.038 122 I CA -0.796 60.502 61.300 -0.003 0.000 1.083 122 I CB 1.398 39.398 38.000 -0.000 0.000 1.223 122 I HN 0.771 nan 8.210 nan 0.000 0.443 123 C N 4.301 123.597 119.300 -0.006 0.000 2.370 123 C HA 0.812 5.274 4.460 0.003 0.000 0.354 123 C C 1.260 176.246 174.990 -0.006 0.000 1.218 123 C CA -0.284 58.730 59.018 -0.006 0.000 2.154 123 C CB 0.711 28.446 27.740 -0.009 0.000 2.391 123 C HN 0.963 nan 8.230 nan 0.000 0.540 124 G N 0.441 109.237 108.800 -0.007 0.000 3.310 124 G HA2 0.235 4.197 3.960 0.003 0.000 0.176 124 G HA3 0.235 4.197 3.960 0.003 0.000 0.176 124 G C 0.508 175.403 174.900 -0.008 0.000 1.307 124 G CA 0.350 45.445 45.100 -0.007 0.000 0.935 124 G HN 0.626 nan 8.290 nan 0.000 0.628 125 D N -0.637 119.757 120.400 -0.010 0.000 2.369 125 D HA -0.030 4.612 4.640 0.003 0.000 0.231 125 D C 0.996 177.288 176.300 -0.013 0.000 0.967 125 D CA 1.422 55.416 54.000 -0.010 0.000 0.905 125 D CB 0.277 41.070 40.800 -0.010 0.000 1.044 125 D HN 0.342 nan 8.370 nan 0.000 0.487 126 D N -0.934 119.456 120.400 -0.017 0.000 2.540 126 D HA 0.068 4.710 4.640 0.003 0.000 0.229 126 D C -0.459 175.823 176.300 -0.029 0.000 1.250 126 D CA -0.086 53.899 54.000 -0.025 0.000 0.817 126 D CB 0.272 41.054 40.800 -0.031 0.000 1.060 126 D HN -0.108 nan 8.370 nan 0.000 0.508 127 T N 1.071 115.613 114.554 -0.020 0.000 2.861 127 T HA 0.583 4.935 4.350 0.003 0.000 0.287 127 T C -0.199 174.497 174.700 -0.007 0.000 1.003 127 T CA -0.499 61.591 62.100 -0.017 0.000 0.977 127 T CB 2.039 70.898 68.868 -0.015 0.000 0.996 127 T HN 0.017 nan 8.240 nan 0.000 0.448 128 I N 3.278 123.848 120.570 0.000 0.000 2.465 128 I HA 0.431 4.603 4.170 0.003 0.000 0.291 128 I C -0.775 175.351 176.117 0.016 0.000 1.014 128 I CA -0.988 60.317 61.300 0.008 0.000 1.093 128 I CB 2.007 40.015 38.000 0.013 0.000 1.267 128 I HN 0.252 nan 8.210 nan 0.000 0.431 129 L N 7.934 129.166 121.223 0.015 0.000 2.301 129 L HA 0.572 4.914 4.340 0.003 0.000 0.278 129 L C -0.795 176.091 176.870 0.027 0.000 1.022 129 L CA -0.375 54.478 54.840 0.022 0.000 0.854 129 L CB 0.887 42.956 42.059 0.017 0.000 1.226 129 L HN 0.573 nan 8.230 nan 0.000 0.429 130 I N 5.603 126.197 120.570 0.040 0.000 2.353 130 I HA 0.356 4.528 4.170 0.003 0.000 0.293 130 I C 0.012 176.164 176.117 0.058 0.000 0.992 130 I CA -0.445 60.884 61.300 0.048 0.000 1.268 130 I CB 1.750 39.790 38.000 0.067 0.000 1.387 130 I HN 0.463 nan 8.210 nan 0.000 0.478 131 I N 5.302 125.904 120.570 0.054 0.000 2.404 131 I HA 0.396 4.568 4.170 0.003 0.000 0.293 131 I C -0.452 175.710 176.117 0.074 0.000 0.992 131 I CA -0.395 60.941 61.300 0.061 0.000 1.149 131 I CB 1.640 39.660 38.000 0.032 0.000 1.315 131 I HN 0.567 nan 8.210 nan 0.000 0.446 132 C N 4.247 123.609 119.300 0.103 0.000 2.595 132 C HA 0.394 4.856 4.460 0.003 0.000 0.338 132 C C 1.810 176.873 174.990 0.121 0.000 1.219 132 C CA -0.576 58.507 59.018 0.109 0.000 1.811 132 C CB 1.928 29.736 27.740 0.113 0.000 2.313 132 C HN 0.859 nan 8.230 nan 0.000 0.499 133 R N 0.113 120.674 120.500 0.101 0.000 2.090 133 R HA 0.026 4.368 4.340 0.003 0.000 0.228 133 R C 0.702 177.118 176.300 0.192 0.000 1.110 133 R CA 1.409 57.565 56.100 0.093 0.000 0.973 133 R CB 0.127 30.462 30.300 0.059 0.000 0.869 133 R HN 0.970 nan 8.270 nan 0.000 0.440 134 T N -5.220 109.440 114.554 0.175 0.000 2.864 134 T HA 0.343 4.695 4.350 0.003 0.000 0.299 134 T C -2.460 172.272 174.700 0.053 0.000 1.166 134 T CA -1.936 60.252 62.100 0.147 0.000 1.007 134 T CB 2.212 71.124 68.868 0.074 0.000 1.219 134 T HN -0.290 nan 8.240 nan 0.000 0.506 135 P HA -0.052 nan 4.420 nan 0.000 0.215 135 P C 1.140 178.423 177.300 -0.028 0.000 1.153 135 P CA 1.176 64.230 63.100 -0.078 0.000 0.853 135 P CB 0.082 31.716 31.700 -0.110 0.000 0.788 136 E N -0.531 119.659 120.200 -0.017 0.000 2.051 136 E HA -0.180 4.172 4.350 0.003 0.000 0.192 136 E C 1.753 178.349 176.600 -0.008 0.000 0.991 136 E CA 1.326 57.718 56.400 -0.013 0.000 0.799 136 E CB -0.959 28.734 29.700 -0.011 0.000 0.748 136 E HN 0.251 nan 8.360 nan 0.000 0.449 137 D N -0.439 119.966 120.400 0.008 0.000 2.178 137 D HA -0.092 4.550 4.640 0.003 0.000 0.201 137 D C 1.776 178.089 176.300 0.023 0.000 0.980 137 D CA 1.279 55.287 54.000 0.014 0.000 0.842 137 D CB -0.392 40.430 40.800 0.038 0.000 0.948 137 D HN 0.147 nan 8.370 nan 0.000 0.472 138 T N 0.807 115.379 114.554 0.031 0.000 2.708 138 T HA -0.121 4.231 4.350 0.003 0.000 0.266 138 T C 1.699 176.413 174.700 0.022 0.000 1.037 138 T CA 0.897 63.021 62.100 0.039 0.000 1.146 138 T CB -0.007 68.879 68.868 0.031 0.000 0.865 138 T HN 0.072 nan 8.240 nan 0.000 0.435 139 E N 0.667 120.869 120.200 0.002 0.000 2.150 139 E HA -0.025 4.327 4.350 0.003 0.000 0.193 139 E C 2.488 179.076 176.600 -0.020 0.000 0.985 139 E CA 0.932 57.328 56.400 -0.007 0.000 0.814 139 E CB -0.687 29.003 29.700 -0.015 0.000 0.752 139 E HN 0.552 nan 8.360 nan 0.000 0.466 140 G N 0.789 109.570 108.800 -0.031 0.000 2.433 140 G HA2 -0.229 3.733 3.960 0.003 0.000 0.216 140 G HA3 -0.229 3.733 3.960 0.003 0.000 0.216 140 G C 1.821 176.667 174.900 -0.089 0.000 1.186 140 G CA 1.065 46.124 45.100 -0.069 0.000 0.779 140 G HN 0.215 nan 8.290 nan 0.000 0.543 141 V N 1.129 121.016 119.914 -0.044 0.000 2.407 141 V HA -0.164 3.958 4.120 0.003 0.000 0.248 141 V C 2.668 178.788 176.094 0.043 0.000 1.055 141 V CA 2.204 64.507 62.300 0.004 0.000 1.049 141 V CB -0.427 31.483 31.823 0.144 0.000 0.662 141 V HN 0.474 nan 8.190 nan 0.000 0.455 142 K N 0.303 120.725 120.400 0.036 0.000 2.103 142 K HA -0.239 4.083 4.320 0.003 0.000 0.207 142 K C 1.942 178.549 176.600 0.013 0.000 1.048 142 K CA 1.910 58.221 56.287 0.040 0.000 0.930 142 K CB -0.158 32.360 32.500 0.030 0.000 0.716 142 K HN 0.477 nan 8.250 nan 0.000 0.444 143 N N 0.628 119.315 118.700 -0.021 0.000 2.250 143 N HA -0.072 4.670 4.740 0.003 0.000 0.181 143 N C 1.801 177.276 175.510 -0.057 0.000 1.017 143 N CA 0.768 53.792 53.050 -0.042 0.000 0.866 143 N CB -0.141 38.313 38.487 -0.056 0.000 0.985 143 N HN 0.225 nan 8.380 nan 0.000 0.429 144 R N 0.744 121.188 120.500 -0.092 0.000 2.091 144 R HA -0.006 4.336 4.340 0.003 0.000 0.238 144 R C 2.226 178.531 176.300 0.010 0.000 1.136 144 R CA 0.875 56.899 56.100 -0.128 0.000 0.959 144 R CB -0.236 29.831 30.300 -0.388 0.000 0.856 144 R HN 0.198 nan 8.270 nan 0.000 0.437 145 L N 0.240 121.507 121.223 0.072 0.000 2.044 145 L HA -0.160 4.182 4.340 0.003 0.000 0.205 145 L C 2.332 179.195 176.870 -0.011 0.000 1.075 145 L CA 1.067 55.963 54.840 0.093 0.000 0.747 145 L CB -0.381 41.752 42.059 0.123 0.000 0.903 145 L HN 0.209 nan 8.230 nan 0.000 0.435 146 L N -0.185 121.014 121.223 -0.039 0.000 2.187 146 L HA -0.231 4.111 4.340 0.003 0.000 0.213 146 L C 2.405 179.220 176.870 -0.091 0.000 1.100 146 L CA 1.146 55.927 54.840 -0.097 0.000 0.765 146 L CB -0.401 41.618 42.059 -0.066 0.000 0.904 146 L HN 0.359 nan 8.230 nan 0.000 0.437 147 E N 0.205 120.371 120.200 -0.058 0.000 2.418 147 E HA -0.138 4.214 4.350 0.003 0.000 0.197 147 E C 2.079 178.653 176.600 -0.044 0.000 1.026 147 E CA 0.382 56.751 56.400 -0.051 0.000 0.862 147 E CB 0.185 29.856 29.700 -0.049 0.000 0.799 147 E HN 0.515 nan 8.360 nan 0.000 0.518 148 L N 0.195 121.393 121.223 -0.042 0.000 2.463 148 L HA 0.156 4.498 4.340 0.003 0.000 0.219 148 L C 1.009 177.836 176.870 -0.072 0.000 1.088 148 L CA -0.196 54.625 54.840 -0.032 0.000 0.849 148 L CB 0.084 42.147 42.059 0.007 0.000 1.012 148 L HN 0.102 nan 8.230 nan 0.000 0.468 149 L N 0.000 121.141 121.223 -0.136 0.000 2.949 149 L HA 0.000 4.342 4.340 0.003 0.000 0.249 149 L CA 0.000 54.720 54.840 -0.200 0.000 0.813 149 L CB 0.000 41.836 42.059 -0.372 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502