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 1g6g_1_A DATA FIRST_RESID 29 DATA SEQUENCE GENIVCRVIC TTGQIPIRDL SADISQVLKE KRSIKKVWTF GRNPACDYHL DATA SEQUENCE GNISRLSNKH FQILLGEDGN LLLNDISTNG TWLNGQKVEK NSNQLLSQGD DATA SEQUENCE EITVGVGVES DILSLVIFIN DKFKQCL 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 29 G C 0.000 174.959 174.900 0.099 0.000 0.946 29 G CA 0.000 45.164 45.100 0.106 0.000 0.502 30 E N 0.200 120.471 120.200 0.118 0.000 2.057 30 E HA 0.067 4.422 4.350 0.007 0.000 0.190 30 E C 0.311 176.988 176.600 0.129 0.000 0.969 30 E CA 0.082 56.549 56.400 0.111 0.000 0.812 30 E CB 0.222 29.987 29.700 0.109 0.000 0.777 30 E HN 0.249 nan 8.360 nan 0.000 0.455 31 N N 0.599 119.416 118.700 0.196 0.000 2.370 31 N HA 0.272 5.017 4.740 0.007 0.000 0.303 31 N C -0.982 174.603 175.510 0.124 0.000 1.103 31 N CA -0.523 52.666 53.050 0.231 0.000 0.848 31 N CB 1.457 40.201 38.487 0.430 0.000 1.235 31 N HN 0.069 nan 8.380 nan 0.000 0.496 32 I N 2.621 123.235 120.570 0.072 0.000 2.517 32 I HA -0.010 4.164 4.170 0.007 0.000 0.285 32 I C 1.535 177.527 176.117 -0.208 0.000 1.106 32 I CA -0.248 61.021 61.300 -0.052 0.000 1.402 32 I CB 0.821 38.815 38.000 -0.010 0.000 1.399 32 I HN 0.304 nan 8.210 nan 0.000 0.535 33 V N 5.612 125.269 119.914 -0.429 0.000 2.500 33 V HA -0.040 4.084 4.120 0.007 0.000 0.243 33 V C 0.565 176.484 176.094 -0.292 0.000 1.039 33 V CA 0.757 62.695 62.300 -0.603 0.000 1.053 33 V CB 0.072 31.488 31.823 -0.678 0.000 0.695 33 V HN 1.000 nan 8.190 nan 0.000 0.463 34 C N -0.940 118.199 119.300 -0.269 0.000 3.312 34 C HA 0.751 5.215 4.460 0.007 0.000 0.332 34 C C -0.649 174.279 174.990 -0.104 0.000 1.340 34 C CA -1.399 57.529 59.018 -0.150 0.000 1.265 34 C CB 1.754 29.387 27.740 -0.177 0.000 1.563 34 C HN 0.432 nan 8.230 nan 0.000 0.471 35 R N 0.885 121.389 120.500 0.008 0.000 2.514 35 R HA 0.791 5.135 4.340 0.007 0.000 0.301 35 R C -1.547 174.813 176.300 0.100 0.000 0.962 35 R CA -0.381 55.757 56.100 0.063 0.000 0.882 35 R CB 1.608 31.979 30.300 0.119 0.000 1.143 35 R HN 0.784 nan 8.270 nan 0.000 0.452 36 V N 6.757 126.729 119.914 0.097 0.000 2.357 36 V HA 0.387 4.511 4.120 0.007 0.000 0.284 36 V C -0.086 176.109 176.094 0.168 0.000 1.018 36 V CA -0.591 61.773 62.300 0.107 0.000 0.841 36 V CB 1.365 33.262 31.823 0.124 0.000 0.991 36 V HN 0.683 nan 8.190 nan 0.000 0.437 37 I N 4.429 125.100 120.570 0.169 0.000 2.355 37 I HA 0.314 4.488 4.170 0.007 0.000 0.288 37 I C 0.214 176.414 176.117 0.139 0.000 0.999 37 I CA -0.291 61.114 61.300 0.176 0.000 1.163 37 I CB 1.486 39.628 38.000 0.236 0.000 1.316 37 I HN 0.628 nan 8.210 nan 0.000 0.454 38 C N 5.855 125.243 119.300 0.147 0.000 2.482 38 C HA 0.230 4.694 4.460 0.007 0.000 0.378 38 C C 1.807 176.849 174.990 0.086 0.000 1.284 38 C CA -0.085 59.010 59.018 0.127 0.000 1.826 38 C CB -0.209 27.626 27.740 0.159 0.000 2.473 38 C HN 0.955 nan 8.230 nan 0.000 0.562 39 T N 0.673 115.265 114.554 0.063 0.000 3.081 39 T HA 0.001 4.355 4.350 0.007 0.000 0.250 39 T C 1.105 175.824 174.700 0.032 0.000 1.100 39 T CA 0.961 63.090 62.100 0.047 0.000 1.038 39 T CB -0.335 68.554 68.868 0.036 0.000 0.962 39 T HN 0.854 nan 8.240 nan 0.000 0.516 40 T N -2.385 112.189 114.554 0.033 0.000 3.054 40 T HA 0.553 4.908 4.350 0.007 0.000 0.255 40 T C 1.810 176.523 174.700 0.022 0.000 1.035 40 T CA 0.269 62.381 62.100 0.020 0.000 0.941 40 T CB 0.058 68.933 68.868 0.011 0.000 1.026 40 T HN 0.711 nan 8.240 nan 0.000 0.533 41 G N 1.480 110.299 108.800 0.031 0.000 2.194 41 G HA2 -0.302 3.662 3.960 0.007 0.000 0.236 41 G HA3 -0.302 3.662 3.960 0.007 0.000 0.236 41 G C 0.780 175.696 174.900 0.026 0.000 0.987 41 G CA 0.293 45.409 45.100 0.026 0.000 0.635 41 G HN 0.522 nan 8.290 nan 0.000 0.520 42 Q N -0.118 119.703 119.800 0.035 0.000 2.245 42 Q HA 0.457 4.801 4.340 0.007 0.000 0.201 42 Q C 1.146 177.161 176.000 0.024 0.000 0.955 42 Q CA 1.128 56.950 55.803 0.031 0.000 0.870 42 Q CB 0.429 29.191 28.738 0.040 0.000 0.945 42 Q HN 0.717 nan 8.270 nan 0.000 0.461 43 I N 1.300 121.892 120.570 0.037 0.000 2.686 43 I HA 0.358 4.533 4.170 0.007 0.000 0.295 43 I C -2.367 173.764 176.117 0.024 0.000 1.114 43 I CA -2.610 58.698 61.300 0.012 0.000 1.038 43 I CB 2.273 40.289 38.000 0.027 0.000 1.238 43 I HN -0.074 nan 8.210 nan 0.000 0.420 44 P HA 0.342 nan 4.420 nan 0.000 0.279 44 P C -0.311 177.005 177.300 0.027 0.000 1.282 44 P CA -0.381 62.721 63.100 0.005 0.000 0.788 44 P CB 0.946 32.634 31.700 -0.020 0.000 1.139 45 I N 0.474 121.065 120.570 0.035 0.000 2.752 45 I HA 0.050 4.224 4.170 0.007 0.000 0.287 45 I C 1.191 177.332 176.117 0.040 0.000 1.188 45 I CA 0.577 61.912 61.300 0.060 0.000 1.427 45 I CB -0.009 38.018 38.000 0.045 0.000 1.365 45 I HN 0.216 nan 8.210 nan 0.000 0.585 46 R N 4.133 124.683 120.500 0.083 0.000 2.673 46 R HA 0.405 4.750 4.340 0.007 0.000 0.281 46 R C -1.587 174.743 176.300 0.050 0.000 0.991 46 R CA -0.947 55.182 56.100 0.049 0.000 0.896 46 R CB 2.084 32.421 30.300 0.061 0.000 1.201 46 R HN 0.474 nan 8.270 nan 0.000 0.457 47 D N 2.325 122.723 120.400 -0.003 0.000 2.185 47 D HA 0.351 4.995 4.640 0.007 0.000 0.247 47 D C -0.366 175.871 176.300 -0.105 0.000 1.027 47 D CA -0.397 53.577 54.000 -0.044 0.000 0.861 47 D CB 1.740 42.520 40.800 -0.035 0.000 1.202 47 D HN 0.201 nan 8.370 nan 0.000 0.453 48 L N 1.375 122.451 121.223 -0.246 0.000 2.275 48 L HA 0.415 4.760 4.340 0.007 0.000 0.288 48 L C 0.272 176.988 176.870 -0.255 0.000 1.046 48 L CA -0.351 54.211 54.840 -0.464 0.000 0.805 48 L CB 1.214 42.541 42.059 -1.219 0.000 1.193 48 L HN 0.142 nan 8.230 nan 0.000 0.426 49 S N 1.583 117.328 115.700 0.075 0.000 2.638 49 S HA 0.931 5.405 4.470 0.007 0.000 0.302 49 S C -0.635 174.153 174.600 0.312 0.000 1.096 49 S CA -0.635 57.637 58.200 0.120 0.000 0.953 49 S CB 2.372 65.631 63.200 0.098 0.000 1.107 49 S HN 0.741 nan 8.310 nan 0.000 0.503 50 A N 1.026 123.963 122.820 0.196 0.000 2.604 50 A HA 0.646 4.970 4.320 0.007 0.000 0.295 50 A C -2.042 175.711 177.584 0.282 0.000 1.067 50 A CA -0.648 51.532 52.037 0.239 0.000 0.683 50 A CB 1.400 20.570 19.000 0.282 0.000 1.281 50 A HN 0.646 nan 8.150 nan 0.000 0.407 51 D N 1.552 122.077 120.400 0.209 0.000 2.373 51 D HA 0.432 5.077 4.640 0.007 0.000 0.227 51 D C 0.972 177.372 176.300 0.166 0.000 1.091 51 D CA -0.414 53.690 54.000 0.173 0.000 0.840 51 D CB 0.609 41.470 40.800 0.100 0.000 1.060 51 D HN 0.382 nan 8.370 nan 0.000 0.502 52 I N 2.123 122.785 120.570 0.153 0.000 2.194 52 I HA -0.321 3.853 4.170 0.007 0.000 0.246 52 I C 2.204 178.341 176.117 0.034 0.000 1.093 52 I CA 0.834 62.167 61.300 0.053 0.000 1.355 52 I CB -0.100 37.853 38.000 -0.079 0.000 1.046 52 I HN 0.334 nan 8.210 nan 0.000 0.413 53 S N 0.461 116.181 115.700 0.033 0.000 2.359 53 S HA -0.283 4.191 4.470 0.007 0.000 0.224 53 S C 1.973 176.588 174.600 0.024 0.000 1.035 53 S CA 1.905 60.118 58.200 0.021 0.000 1.018 53 S CB -0.477 62.736 63.200 0.021 0.000 0.876 53 S HN 0.631 nan 8.310 nan 0.000 0.448 54 Q N 0.783 120.604 119.800 0.035 0.000 2.167 54 Q HA -0.009 4.335 4.340 0.007 0.000 0.202 54 Q C 1.953 177.968 176.000 0.024 0.000 0.970 54 Q CA 1.275 57.093 55.803 0.025 0.000 0.855 54 Q CB -0.473 28.279 28.738 0.024 0.000 0.911 54 Q HN 0.369 nan 8.270 nan 0.000 0.438 55 V N 1.737 121.678 119.914 0.045 0.000 2.427 55 V HA -0.219 3.905 4.120 0.007 0.000 0.248 55 V C 2.361 178.473 176.094 0.029 0.000 1.051 55 V CA 1.308 63.637 62.300 0.048 0.000 1.048 55 V CB -0.424 31.462 31.823 0.106 0.000 0.666 55 V HN 0.393 nan 8.190 nan 0.000 0.456 56 L N -0.559 120.677 121.223 0.020 0.000 2.201 56 L HA -0.154 4.191 4.340 0.007 0.000 0.212 56 L C 2.417 179.291 176.870 0.007 0.000 1.105 56 L CA 1.452 56.298 54.840 0.009 0.000 0.775 56 L CB -0.623 41.436 42.059 0.001 0.000 0.913 56 L HN 0.344 nan 8.230 nan 0.000 0.440 57 K N 0.044 120.448 120.400 0.007 0.000 2.217 57 K HA -0.105 4.220 4.320 0.007 0.000 0.202 57 K C 0.750 177.350 176.600 0.001 0.000 1.051 57 K CA 0.161 56.450 56.287 0.003 0.000 0.952 57 K CB 0.004 32.506 32.500 0.003 0.000 0.736 57 K HN 0.024 nan 8.250 nan 0.000 0.453 58 E N 1.972 122.173 120.200 0.001 0.000 2.366 58 E HA -0.053 4.302 4.350 0.007 0.000 0.266 58 E C 0.083 176.683 176.600 -0.001 0.000 1.015 58 E CA 0.568 56.965 56.400 -0.004 0.000 0.906 58 E CB 0.768 30.463 29.700 -0.008 0.000 0.979 58 E HN -0.014 nan 8.360 nan 0.000 0.443 59 K N 3.343 123.742 120.400 -0.002 0.000 2.243 59 K HA 0.084 4.408 4.320 0.007 0.000 0.201 59 K C 0.457 177.058 176.600 0.001 0.000 1.051 59 K CA 0.341 56.628 56.287 -0.000 0.000 0.970 59 K CB 0.154 32.654 32.500 -0.001 0.000 0.755 59 K HN 0.395 nan 8.250 nan 0.000 0.465 60 R N 0.762 121.261 120.500 -0.002 0.000 2.774 60 R HA -0.008 4.336 4.340 0.007 0.000 0.269 60 R C 1.600 177.902 176.300 0.005 0.000 1.068 60 R CA 0.236 56.336 56.100 -0.000 0.000 1.180 60 R CB 0.501 30.798 30.300 -0.005 0.000 1.077 60 R HN 0.154 nan 8.270 nan 0.000 0.513 61 S N 0.960 116.664 115.700 0.008 0.000 2.383 61 S HA -0.040 4.434 4.470 0.007 0.000 0.227 61 S C 1.081 175.693 174.600 0.020 0.000 1.026 61 S CA 0.618 58.827 58.200 0.014 0.000 0.981 61 S CB 0.119 63.328 63.200 0.015 0.000 0.818 61 S HN 0.350 nan 8.310 nan 0.000 0.472 62 I N 2.921 123.499 120.570 0.014 0.000 2.337 62 I HA 0.282 4.456 4.170 0.007 0.000 0.291 62 I C 0.904 177.018 176.117 -0.005 0.000 1.046 62 I CA -0.332 60.976 61.300 0.014 0.000 1.324 62 I CB 1.136 39.143 38.000 0.012 0.000 1.409 62 I HN 0.172 nan 8.210 nan 0.000 0.494 63 K N 4.743 125.145 120.400 0.002 0.000 2.314 63 K HA 0.118 4.443 4.320 0.007 0.000 0.198 63 K C 0.569 177.124 176.600 -0.075 0.000 1.045 63 K CA 0.494 56.775 56.287 -0.010 0.000 0.988 63 K CB 0.557 33.080 32.500 0.039 0.000 0.783 63 K HN 0.484 nan 8.250 nan 0.000 0.484 64 K N -0.094 120.217 120.400 -0.148 0.000 2.568 64 K HA 0.323 4.648 4.320 0.007 0.000 0.273 64 K C -1.800 174.531 176.600 -0.448 0.000 0.951 64 K CA -0.489 55.574 56.287 -0.373 0.000 0.854 64 K CB 2.159 34.309 32.500 -0.582 0.000 1.424 64 K HN -0.263 nan 8.250 nan 0.000 0.427 65 V N 2.804 122.417 119.914 -0.502 0.000 2.638 65 V HA 0.557 4.682 4.120 0.007 0.000 0.306 65 V C -1.070 174.807 176.094 -0.362 0.000 1.052 65 V CA -0.707 61.429 62.300 -0.272 0.000 0.885 65 V CB 1.627 33.391 31.823 -0.097 0.000 0.999 65 V HN 0.636 nan 8.190 nan 0.000 0.424 66 W N 2.000 123.361 121.300 0.101 0.000 2.529 66 W HA 0.549 5.208 4.660 -0.000 0.000 0.321 66 W C -0.236 176.373 176.519 0.151 0.000 1.047 66 W CA -0.525 56.874 57.345 0.091 0.000 1.216 66 W CB 2.263 31.791 29.460 0.114 0.000 1.357 66 W HN 0.379 nan 8.180 nan 0.000 0.489 67 T N 3.396 118.091 114.554 0.234 0.000 2.824 67 T HA 0.517 4.871 4.350 0.007 0.000 0.280 67 T C -0.908 173.825 174.700 0.056 0.000 0.995 67 T CA -0.274 61.936 62.100 0.183 0.000 1.009 67 T CB 0.926 69.853 68.868 0.098 0.000 0.955 67 T HN -0.004 nan 8.240 nan 0.000 0.452 68 F N 1.642 121.455 119.950 -0.228 0.000 2.458 68 F HA 0.754 5.292 4.527 0.018 0.000 0.336 68 F C 0.849 176.533 175.800 -0.193 0.000 1.114 68 F CA -0.395 57.404 58.000 -0.335 0.000 0.987 68 F CB 2.027 40.316 39.000 -1.185 0.000 1.130 68 F HN 0.825 nan 8.300 nan 0.000 0.458 69 G N 2.177 111.045 108.800 0.113 0.000 2.451 69 G HA2 0.265 4.230 3.960 0.007 0.000 0.292 69 G HA3 0.265 4.230 3.960 0.007 0.000 0.292 69 G C -0.293 174.668 174.900 0.103 0.000 1.427 69 G CA -0.938 44.238 45.100 0.127 0.000 0.792 69 G HN 0.581 nan 8.290 nan 0.000 0.498 70 R N -0.291 120.265 120.500 0.093 0.000 2.148 70 R HA -0.003 4.342 4.340 0.007 0.000 0.223 70 R C 0.683 176.977 176.300 -0.010 0.000 1.088 70 R CA 0.698 56.828 56.100 0.050 0.000 0.985 70 R CB -0.084 30.255 30.300 0.064 0.000 0.880 70 R HN 0.390 nan 8.270 nan 0.000 0.451 71 N N 1.405 120.098 118.700 -0.011 0.000 2.452 71 N HA 0.020 4.764 4.740 0.007 0.000 0.266 71 N C -1.988 173.429 175.510 -0.155 0.000 1.175 71 N CA -1.858 51.157 53.050 -0.059 0.000 0.945 71 N CB 1.605 40.078 38.487 -0.024 0.000 1.063 71 N HN 0.030 nan 8.380 nan 0.000 0.472 72 P HA -0.014 nan 4.420 nan 0.000 0.236 72 P C 0.541 177.617 177.300 -0.374 0.000 1.172 72 P CA 0.504 63.194 63.100 -0.684 0.000 0.759 72 P CB 0.094 31.447 31.700 -0.579 0.000 0.843 73 A N -1.212 121.521 122.820 -0.144 0.000 2.119 73 A HA -0.070 4.255 4.320 0.007 0.000 0.217 73 A C 1.245 178.842 177.584 0.023 0.000 1.153 73 A CA 0.365 52.379 52.037 -0.037 0.000 0.692 73 A CB -1.305 17.680 19.000 -0.026 0.000 0.799 73 A HN 0.211 nan 8.150 nan 0.000 0.458 74 C N 0.789 120.108 119.300 0.033 0.000 2.727 74 C HA 0.058 4.523 4.460 0.007 0.000 0.401 74 C C 1.571 176.643 174.990 0.138 0.000 1.294 74 C CA -0.285 58.783 59.018 0.083 0.000 2.134 74 C CB -0.119 27.671 27.740 0.083 0.000 2.724 74 C HN 0.621 nan 8.230 nan 0.000 0.677 75 D N -0.488 119.946 120.400 0.056 0.000 2.144 75 D HA -0.125 4.520 4.640 0.007 0.000 0.199 75 D C 0.069 176.302 176.300 -0.111 0.000 0.984 75 D CA 1.881 55.892 54.000 0.018 0.000 0.834 75 D CB 0.097 40.957 40.800 0.099 0.000 0.955 75 D HN 0.745 nan 8.370 nan 0.000 0.465 76 Y N 0.805 120.882 120.300 -0.373 0.000 2.332 76 Y HA 0.197 4.754 4.550 0.011 0.000 0.326 76 Y C -0.627 175.161 175.900 -0.186 0.000 0.978 76 Y CA -0.723 57.068 58.100 -0.516 0.000 1.205 76 Y CB 0.814 38.556 38.460 -1.197 0.000 1.131 76 Y HN -0.127 nan 8.280 nan 0.000 0.462 77 H N 6.913 125.822 119.070 -0.268 0.000 2.742 77 H HA 0.205 4.755 4.556 -0.010 0.000 0.302 77 H C 0.495 175.794 175.328 -0.048 0.000 1.069 77 H CA -0.482 55.494 56.048 -0.121 0.000 1.446 77 H CB 1.464 31.139 29.762 -0.147 0.000 1.462 77 H HN 0.759 nan 8.280 nan 0.000 0.499 78 L N 2.945 124.287 121.223 0.199 0.000 2.558 78 L HA 0.177 4.521 4.340 0.007 0.000 0.225 78 L C 1.119 178.054 176.870 0.108 0.000 1.128 78 L CA 0.423 55.380 54.840 0.195 0.000 0.868 78 L CB -0.052 42.105 42.059 0.164 0.000 1.006 78 L HN 0.994 nan 8.230 nan 0.000 0.454 79 G N 0.598 109.445 108.800 0.077 0.000 2.612 79 G HA2 -0.246 3.718 3.960 0.007 0.000 0.686 79 G HA3 -0.246 3.718 3.960 0.007 0.000 0.686 79 G C -0.579 174.340 174.900 0.031 0.000 1.274 79 G CA -0.589 44.537 45.100 0.044 0.000 0.849 79 G HN 0.140 nan 8.290 nan 0.000 0.595 80 N N 0.478 119.189 118.700 0.019 0.000 3.245 80 N HA 0.319 5.064 4.740 0.007 0.000 0.296 80 N C 0.211 175.735 175.510 0.023 0.000 1.254 80 N CA -0.381 52.678 53.050 0.015 0.000 1.190 80 N CB -0.348 38.142 38.487 0.005 0.000 1.460 80 N HN 0.515 nan 8.380 nan 0.000 0.538 81 I N 1.388 121.979 120.570 0.035 0.000 2.330 81 I HA 0.111 4.285 4.170 0.007 0.000 0.289 81 I C 1.536 177.684 176.117 0.051 0.000 1.001 81 I CA -0.368 60.955 61.300 0.039 0.000 1.193 81 I CB 0.821 38.845 38.000 0.041 0.000 1.345 81 I HN 0.290 nan 8.210 nan 0.000 0.461 82 S N 5.855 121.582 115.700 0.045 0.000 2.419 82 S HA -0.106 4.368 4.470 0.007 0.000 0.233 82 S C 1.559 176.200 174.600 0.068 0.000 1.016 82 S CA 0.778 59.008 58.200 0.049 0.000 0.974 82 S CB -0.191 63.031 63.200 0.037 0.000 0.786 82 S HN 0.669 nan 8.310 nan 0.000 0.492 83 R N 0.325 120.871 120.500 0.077 0.000 2.275 83 R HA 0.329 4.674 4.340 0.007 0.000 0.199 83 R C 0.031 176.429 176.300 0.164 0.000 0.989 83 R CA 0.094 56.256 56.100 0.104 0.000 1.016 83 R CB -0.187 30.167 30.300 0.091 0.000 0.918 83 R HN 0.413 nan 8.270 nan 0.000 0.473 84 L N 0.878 122.198 121.223 0.161 0.000 2.350 84 L HA 0.202 4.547 4.340 0.007 0.000 0.275 84 L C 0.277 177.322 176.870 0.292 0.000 1.099 84 L CA -0.321 54.678 54.840 0.265 0.000 0.808 84 L CB 1.603 43.736 42.059 0.123 0.000 1.149 84 L HN -0.036 nan 8.230 nan 0.000 0.442 85 S N 1.270 117.253 115.700 0.472 0.000 2.592 85 S HA 0.114 4.588 4.470 0.007 0.000 0.271 85 S C 1.105 175.813 174.600 0.180 0.000 1.326 85 S CA -0.708 57.620 58.200 0.214 0.000 1.024 85 S CB 0.917 64.151 63.200 0.056 0.000 0.921 85 S HN 0.598 nan 8.310 nan 0.000 0.527 86 N N 1.670 120.430 118.700 0.099 0.000 2.061 86 N HA -0.102 4.642 4.740 0.007 0.000 0.193 86 N C -0.147 175.410 175.510 0.077 0.000 1.030 86 N CA 1.285 54.376 53.050 0.069 0.000 0.856 86 N CB 0.039 38.549 38.487 0.038 0.000 1.023 86 N HN 0.532 nan 8.380 nan 0.000 0.424 87 K N -0.271 120.177 120.400 0.080 0.000 2.483 87 K HA 0.169 4.494 4.320 0.007 0.000 0.256 87 K C -0.118 176.550 176.600 0.113 0.000 0.961 87 K CA -0.234 56.105 56.287 0.087 0.000 0.873 87 K CB 2.075 34.609 32.500 0.057 0.000 1.107 87 K HN 0.142 nan 8.250 nan 0.000 0.432 88 H N 2.357 121.465 119.070 0.063 0.000 2.393 88 H HA 0.189 4.749 4.556 0.006 0.000 0.307 88 H C -0.256 175.197 175.328 0.209 0.000 1.038 88 H CA 0.594 56.715 56.048 0.122 0.000 1.351 88 H CB 0.497 30.346 29.762 0.146 0.000 1.464 88 H HN 0.498 nan 8.280 nan 0.000 0.575 89 F N -0.682 119.447 119.950 0.298 0.000 2.626 89 F HA 0.567 5.102 4.527 0.013 0.000 0.311 89 F C -1.714 174.199 175.800 0.189 0.000 1.088 89 F CA -1.164 56.930 58.000 0.157 0.000 0.949 89 F CB 1.497 40.546 39.000 0.082 0.000 1.322 89 F HN -0.081 nan 8.300 nan 0.000 0.461 90 Q N 2.064 122.095 119.800 0.384 0.000 2.377 90 Q HA 0.652 4.997 4.340 0.007 0.000 0.271 90 Q C -1.346 174.877 176.000 0.372 0.000 1.077 90 Q CA -0.988 55.018 55.803 0.339 0.000 0.820 90 Q CB 3.404 32.273 28.738 0.218 0.000 1.347 90 Q HN 0.696 nan 8.270 nan 0.000 0.444 91 I N 3.122 123.955 120.570 0.437 0.000 2.378 91 I HA 0.347 4.521 4.170 0.007 0.000 0.291 91 I C -0.763 175.621 176.117 0.445 0.000 0.992 91 I CA -0.622 60.912 61.300 0.390 0.000 1.154 91 I CB 1.013 39.243 38.000 0.383 0.000 1.315 91 I HN 0.328 nan 8.210 nan 0.000 0.448 92 L N 6.656 128.053 121.223 0.290 0.000 2.307 92 L HA 0.465 4.809 4.340 0.007 0.000 0.284 92 L C -0.569 176.449 176.870 0.245 0.000 1.023 92 L CA -0.868 54.100 54.840 0.214 0.000 0.810 92 L CB 1.800 43.932 42.059 0.122 0.000 1.231 92 L HN 0.405 nan 8.230 nan 0.000 0.423 93 L N 2.833 124.189 121.223 0.222 0.000 2.261 93 L HA 0.574 4.918 4.340 0.007 0.000 0.289 93 L C 0.557 177.510 176.870 0.138 0.000 1.059 93 L CA 0.282 55.265 54.840 0.238 0.000 0.816 93 L CB 0.902 43.109 42.059 0.247 0.000 1.191 93 L HN 0.621 nan 8.230 nan 0.000 0.431 94 G N 3.265 112.144 108.800 0.131 0.000 2.588 94 G HA2 0.208 4.172 3.960 0.007 0.000 0.281 94 G HA3 0.208 4.172 3.960 0.007 0.000 0.281 94 G C 0.539 175.491 174.900 0.087 0.000 1.236 94 G CA 0.204 45.358 45.100 0.090 0.000 0.969 94 G HN 0.835 nan 8.290 nan 0.000 0.504 95 E N -0.803 119.434 120.200 0.060 0.000 2.209 95 E HA -0.127 4.228 4.350 0.007 0.000 0.196 95 E C 0.177 176.808 176.600 0.051 0.000 0.993 95 E CA 1.346 57.776 56.400 0.049 0.000 0.819 95 E CB 0.092 29.811 29.700 0.033 0.000 0.745 95 E HN 0.359 nan 8.360 nan 0.000 0.477 96 D N -0.414 120.020 120.400 0.057 0.000 2.462 96 D HA 0.146 4.790 4.640 0.007 0.000 0.221 96 D C 0.815 177.162 176.300 0.079 0.000 1.173 96 D CA 0.550 54.581 54.000 0.051 0.000 0.831 96 D CB 1.180 42.003 40.800 0.039 0.000 1.001 96 D HN 0.400 nan 8.370 nan 0.000 0.499 97 G N 1.245 110.117 108.800 0.120 0.000 2.175 97 G HA2 -0.260 3.705 3.960 0.007 0.000 0.244 97 G HA3 -0.260 3.705 3.960 0.007 0.000 0.244 97 G C 0.351 175.350 174.900 0.164 0.000 0.982 97 G CA -0.526 44.687 45.100 0.188 0.000 0.641 97 G HN 0.181 nan 8.290 nan 0.000 0.527 98 N N 0.217 118.986 118.700 0.115 0.000 2.441 98 N HA 0.425 5.169 4.740 0.007 0.000 0.251 98 N C 0.422 175.998 175.510 0.110 0.000 1.242 98 N CA 0.289 53.394 53.050 0.091 0.000 0.898 98 N CB 0.552 39.077 38.487 0.064 0.000 1.100 98 N HN 0.373 nan 8.380 nan 0.000 0.443 99 L N 2.380 123.654 121.223 0.085 0.000 2.296 99 L HA 0.461 4.806 4.340 0.007 0.000 0.286 99 L C -0.397 176.508 176.870 0.059 0.000 1.023 99 L CA -0.600 54.295 54.840 0.091 0.000 0.812 99 L CB 0.792 42.878 42.059 0.046 0.000 1.223 99 L HN 0.216 nan 8.230 nan 0.000 0.421 100 L N 4.415 125.687 121.223 0.082 0.000 2.346 100 L HA 0.511 4.855 4.340 0.007 0.000 0.276 100 L C -0.627 176.272 176.870 0.048 0.000 1.006 100 L CA -0.777 54.092 54.840 0.048 0.000 0.817 100 L CB 2.216 44.306 42.059 0.052 0.000 1.272 100 L HN 0.383 nan 8.230 nan 0.000 0.421 101 L N 3.063 124.282 121.223 -0.007 0.000 2.289 101 L HA 0.496 4.840 4.340 0.007 0.000 0.285 101 L C -0.662 176.205 176.870 -0.006 0.000 1.049 101 L CA 0.265 55.085 54.840 -0.032 0.000 0.804 101 L CB 1.127 43.093 42.059 -0.156 0.000 1.195 101 L HN 0.565 nan 8.230 nan 0.000 0.428 102 N N 2.365 121.098 118.700 0.057 0.000 2.504 102 N HA 0.247 4.992 4.740 0.007 0.000 0.280 102 N C -1.627 173.938 175.510 0.092 0.000 1.052 102 N CA -0.514 52.567 53.050 0.052 0.000 0.887 102 N CB 1.136 39.662 38.487 0.064 0.000 1.323 102 N HN 0.677 nan 8.380 nan 0.000 0.509 103 D N 2.539 122.957 120.400 0.030 0.000 2.348 103 D HA 0.156 4.801 4.640 0.007 0.000 0.253 103 D C 0.719 177.033 176.300 0.023 0.000 1.161 103 D CA -0.075 53.952 54.000 0.045 0.000 0.876 103 D CB 0.468 41.240 40.800 -0.046 0.000 1.160 103 D HN 0.600 nan 8.370 nan 0.000 0.459 104 I N 0.749 121.336 120.570 0.030 0.000 3.813 104 I HA 0.273 4.448 4.170 0.007 0.000 0.323 104 I C -0.043 176.027 176.117 -0.078 0.000 1.536 104 I CA -0.677 60.618 61.300 -0.009 0.000 1.083 104 I CB 0.128 38.145 38.000 0.028 0.000 1.265 104 I HN 0.207 nan 8.210 nan 0.000 0.507 105 S N -0.328 115.265 115.700 -0.179 0.000 2.707 105 S HA 0.425 4.899 4.470 0.007 0.000 0.276 105 S C 0.858 175.352 174.600 -0.177 0.000 1.179 105 S CA 0.053 58.047 58.200 -0.342 0.000 0.992 105 S CB 1.628 64.251 63.200 -0.960 0.000 1.030 105 S HN 0.200 nan 8.310 nan 0.000 0.554 106 T N 1.253 115.730 114.554 -0.128 0.000 2.852 106 T HA 0.070 4.424 4.350 0.007 0.000 0.256 106 T C 1.245 175.943 174.700 -0.003 0.000 1.038 106 T CA 0.888 62.964 62.100 -0.040 0.000 1.141 106 T CB -0.436 68.433 68.868 0.002 0.000 0.869 106 T HN 0.616 nan 8.240 nan 0.000 0.439 107 N N 0.495 119.224 118.700 0.048 0.000 2.299 107 N HA 0.290 5.035 4.740 0.007 0.000 0.187 107 N C 0.753 176.400 175.510 0.229 0.000 1.099 107 N CA 0.452 53.593 53.050 0.152 0.000 0.867 107 N CB 0.996 39.610 38.487 0.212 0.000 0.974 107 N HN 0.516 nan 8.380 nan 0.000 0.477 108 G N -0.414 108.467 108.800 0.135 0.000 2.515 108 G HA2 -0.085 3.879 3.960 0.007 0.000 0.686 108 G HA3 -0.085 3.879 3.960 0.007 0.000 0.686 108 G C -1.194 173.877 174.900 0.286 0.000 1.274 108 G CA -0.873 44.233 45.100 0.010 0.000 0.874 108 G HN 0.027 nan 8.290 nan 0.000 0.631 109 T N 1.019 115.554 114.554 -0.031 0.000 2.893 109 T HA 0.682 5.036 4.350 0.007 0.000 0.293 109 T C -0.745 173.902 174.700 -0.089 0.000 1.027 109 T CA -0.423 61.777 62.100 0.167 0.000 0.988 109 T CB 1.474 70.367 68.868 0.041 0.000 1.043 109 T HN 0.508 nan 8.240 nan 0.000 0.461 110 W N 2.708 123.947 121.300 -0.101 0.000 2.632 110 W HA 0.649 5.312 4.660 0.006 0.000 0.328 110 W C -1.034 175.387 176.519 -0.163 0.000 1.044 110 W CA -0.841 56.441 57.345 -0.105 0.000 1.225 110 W CB 2.015 31.432 29.460 -0.071 0.000 1.396 110 W HN 0.332 nan 8.180 nan 0.000 0.499 111 L N 5.305 126.539 121.223 0.019 0.000 2.343 111 L HA 0.368 4.713 4.340 0.007 0.000 0.278 111 L C 0.208 177.069 176.870 -0.015 0.000 0.996 111 L CA -0.346 54.459 54.840 -0.059 0.000 0.831 111 L CB 0.720 42.707 42.059 -0.120 0.000 1.232 111 L HN 0.507 nan 8.230 nan 0.000 0.413 112 N N 4.431 123.117 118.700 -0.024 0.000 2.714 112 N HA -0.221 4.523 4.740 0.007 0.000 0.252 112 N C 0.984 176.513 175.510 0.032 0.000 1.014 112 N CA 1.308 54.351 53.050 -0.012 0.000 0.735 112 N CB -1.174 37.294 38.487 -0.031 0.000 0.924 112 N HN 1.268 nan 8.380 nan 0.000 0.540 113 G N -1.631 107.220 108.800 0.085 0.000 2.179 113 G HA2 -0.318 3.647 3.960 0.007 0.000 0.260 113 G HA3 -0.318 3.647 3.960 0.007 0.000 0.260 113 G C -0.237 174.825 174.900 0.271 0.000 0.977 113 G CA 0.447 45.630 45.100 0.138 0.000 0.641 113 G HN 0.442 nan 8.290 nan 0.000 0.533 114 Q N 0.177 120.096 119.800 0.197 0.000 2.316 114 Q HA 0.408 4.752 4.340 0.007 0.000 0.264 114 Q C -0.011 175.902 176.000 -0.145 0.000 0.987 114 Q CA -0.681 55.174 55.803 0.087 0.000 0.852 114 Q CB 1.880 30.615 28.738 -0.005 0.000 1.287 114 Q HN 0.435 nan 8.270 nan 0.000 0.448 115 K N 2.094 122.219 120.400 -0.458 0.000 2.412 115 K HA 0.143 4.468 4.320 0.007 0.000 0.284 115 K C 0.182 176.471 176.600 -0.518 0.000 1.046 115 K CA -0.197 55.473 56.287 -1.028 0.000 0.999 115 K CB 0.384 32.244 32.500 -1.066 0.000 0.941 115 K HN 0.491 nan 8.250 nan 0.000 0.474 116 V N 1.436 121.073 119.914 -0.462 0.000 2.834 116 V HA 0.227 4.351 4.120 0.007 0.000 0.301 116 V C 0.158 176.108 176.094 -0.241 0.000 1.066 116 V CA -0.722 61.415 62.300 -0.273 0.000 1.052 116 V CB 1.351 33.047 31.823 -0.211 0.000 1.021 116 V HN 0.883 nan 8.190 nan 0.000 0.480 117 E N 2.239 122.341 120.200 -0.164 0.000 2.415 117 E HA 0.096 4.450 4.350 0.007 0.000 0.263 117 E C 0.135 176.665 176.600 -0.115 0.000 0.995 117 E CA -0.277 56.046 56.400 -0.129 0.000 0.915 117 E CB 0.542 30.188 29.700 -0.091 0.000 0.951 117 E HN 0.776 nan 8.360 nan 0.000 0.449 118 K N 3.826 124.161 120.400 -0.108 0.000 2.448 118 K HA -0.135 4.190 4.320 0.007 0.000 0.278 118 K C 0.154 176.720 176.600 -0.056 0.000 1.009 118 K CA 0.337 56.573 56.287 -0.084 0.000 0.995 118 K CB 0.216 32.670 32.500 -0.078 0.000 0.917 118 K HN 0.684 nan 8.250 nan 0.000 0.481 119 N N 1.392 120.068 118.700 -0.040 0.000 2.747 119 N HA -0.206 4.539 4.740 0.007 0.000 0.249 119 N C -1.664 173.831 175.510 -0.024 0.000 1.107 119 N CA 1.214 54.251 53.050 -0.021 0.000 0.707 119 N CB -1.032 37.445 38.487 -0.018 0.000 1.054 119 N HN 0.422 nan 8.380 nan 0.000 0.555 120 S N -0.058 115.620 115.700 -0.035 0.000 2.566 120 S HA 0.426 4.901 4.470 0.007 0.000 0.324 120 S C -0.260 174.320 174.600 -0.032 0.000 1.081 120 S CA -0.776 57.403 58.200 -0.035 0.000 1.105 120 S CB 0.185 63.356 63.200 -0.048 0.000 0.981 120 S HN 0.346 nan 8.310 nan 0.000 0.464 121 N N 3.932 122.621 118.700 -0.018 0.000 2.454 121 N HA 0.075 4.820 4.740 0.007 0.000 0.260 121 N C -0.523 174.972 175.510 -0.026 0.000 1.218 121 N CA 0.014 53.057 53.050 -0.012 0.000 0.904 121 N CB 0.378 38.867 38.487 0.003 0.000 1.065 121 N HN 0.581 nan 8.380 nan 0.000 0.462 122 Q N 2.204 121.982 119.800 -0.036 0.000 2.331 122 Q HA 0.261 4.606 4.340 0.007 0.000 0.267 122 Q C -0.724 175.253 176.000 -0.038 0.000 1.006 122 Q CA -0.889 54.886 55.803 -0.048 0.000 0.818 122 Q CB 2.317 31.008 28.738 -0.078 0.000 1.276 122 Q HN 0.445 nan 8.270 nan 0.000 0.450 123 L N 3.562 124.767 121.223 -0.029 0.000 2.361 123 L HA 0.210 4.554 4.340 0.007 0.000 0.278 123 L C -0.761 176.088 176.870 -0.035 0.000 1.113 123 L CA 0.282 55.111 54.840 -0.020 0.000 0.849 123 L CB 0.104 42.157 42.059 -0.010 0.000 1.155 123 L HN 0.537 nan 8.230 nan 0.000 0.452 124 L N 4.589 125.790 121.223 -0.038 0.000 2.418 124 L HA 0.456 4.800 4.340 0.007 0.000 0.265 124 L C 0.399 177.240 176.870 -0.049 0.000 1.143 124 L CA -0.140 54.663 54.840 -0.062 0.000 0.809 124 L CB 1.066 43.078 42.059 -0.078 0.000 1.124 124 L HN 0.722 nan 8.230 nan 0.000 0.456 125 S N 0.071 115.731 115.700 -0.067 0.000 2.632 125 S HA 0.311 4.785 4.470 0.007 0.000 0.289 125 S C -0.897 173.655 174.600 -0.078 0.000 1.115 125 S CA -0.765 57.404 58.200 -0.052 0.000 0.889 125 S CB 1.733 64.908 63.200 -0.042 0.000 1.116 125 S HN 0.457 nan 8.310 nan 0.000 0.486 126 Q N 0.795 120.567 119.800 -0.046 0.000 2.269 126 Q HA 0.371 4.716 4.340 0.007 0.000 0.300 126 Q C 1.193 177.128 176.000 -0.108 0.000 1.070 126 Q CA 1.869 57.645 55.803 -0.045 0.000 0.957 126 Q CB -0.416 28.342 28.738 0.034 0.000 1.131 126 Q HN 1.138 nan 8.270 nan 0.000 0.377 127 G N 3.246 111.868 108.800 -0.297 0.000 2.179 127 G HA2 -0.247 3.717 3.960 0.007 0.000 0.260 127 G HA3 -0.247 3.717 3.960 0.007 0.000 0.260 127 G C -0.327 174.394 174.900 -0.299 0.000 0.977 127 G CA 0.005 44.876 45.100 -0.381 0.000 0.641 127 G HN 0.667 nan 8.290 nan 0.000 0.533 128 D N 0.723 120.969 120.400 -0.255 0.000 2.443 128 D HA 0.384 5.028 4.640 0.007 0.000 0.239 128 D C 0.557 176.722 176.300 -0.224 0.000 1.136 128 D CA 0.403 54.285 54.000 -0.196 0.000 0.879 128 D CB 0.845 41.540 40.800 -0.175 0.000 1.195 128 D HN 0.532 nan 8.370 nan 0.000 0.443 129 E N 1.981 122.083 120.200 -0.164 0.000 2.133 129 E HA 0.378 4.732 4.350 0.007 0.000 0.274 129 E C -0.750 175.761 176.600 -0.149 0.000 0.930 129 E CA -0.549 55.763 56.400 -0.145 0.000 0.770 129 E CB 0.633 30.278 29.700 -0.092 0.000 1.104 129 E HN 0.348 nan 8.360 nan 0.000 0.403 130 I N 3.840 124.295 120.570 -0.192 0.000 2.378 130 I HA 0.312 4.486 4.170 0.007 0.000 0.291 130 I C -0.440 175.582 176.117 -0.159 0.000 0.992 130 I CA -0.503 60.641 61.300 -0.259 0.000 1.154 130 I CB 2.075 39.775 38.000 -0.500 0.000 1.315 130 I HN 0.458 nan 8.210 nan 0.000 0.448 131 T N 5.546 120.060 114.554 -0.068 0.000 2.886 131 T HA 0.609 4.963 4.350 0.007 0.000 0.292 131 T C -0.428 174.326 174.700 0.089 0.000 1.012 131 T CA -0.605 61.490 62.100 -0.008 0.000 0.982 131 T CB 2.222 71.064 68.868 -0.043 0.000 1.018 131 T HN 0.423 nan 8.240 nan 0.000 0.451 132 V N -0.796 119.142 119.914 0.040 0.000 3.074 132 V HA 1.002 5.127 4.120 0.007 0.000 0.314 132 V C 0.904 176.979 176.094 -0.031 0.000 1.117 132 V CA -0.088 62.259 62.300 0.078 0.000 1.014 132 V CB 1.015 32.785 31.823 -0.088 0.000 1.057 132 V HN 1.248 nan 8.190 nan 0.000 0.438 133 G N 0.455 109.264 108.800 0.016 0.000 2.199 133 G HA2 -0.176 3.788 3.960 0.007 0.000 0.254 133 G HA3 -0.176 3.788 3.960 0.007 0.000 0.254 133 G C 0.168 174.966 174.900 -0.169 0.000 0.982 133 G CA -0.024 45.053 45.100 -0.038 0.000 0.632 133 G HN 1.449 nan 8.290 nan 0.000 0.529 134 V N 0.659 120.299 119.914 -0.457 0.000 2.644 134 V HA 0.371 4.495 4.120 0.007 0.000 0.305 134 V C 1.786 177.669 176.094 -0.352 0.000 1.053 134 V CA 2.172 64.062 62.300 -0.682 0.000 1.186 134 V CB 0.772 31.571 31.823 -1.707 0.000 0.895 134 V HN 1.969 nan 8.190 nan 0.000 0.490 135 G N 3.656 112.331 108.800 -0.209 0.000 2.428 135 G HA2 -0.150 3.814 3.960 0.007 0.000 0.199 135 G HA3 -0.150 3.814 3.960 0.007 0.000 0.199 135 G C -0.183 174.689 174.900 -0.047 0.000 1.005 135 G CA -0.028 45.029 45.100 -0.072 0.000 0.671 135 G HN 0.916 nan 8.290 nan 0.000 0.485 136 V N 1.806 121.684 119.914 -0.061 0.000 2.419 136 V HA 0.468 4.593 4.120 0.007 0.000 0.287 136 V C 1.137 177.197 176.094 -0.057 0.000 1.017 136 V CA 0.313 62.590 62.300 -0.040 0.000 0.844 136 V CB 1.401 33.215 31.823 -0.016 0.000 1.011 136 V HN 0.504 nan 8.190 nan 0.000 0.429 137 E N 3.785 123.952 120.200 -0.055 0.000 2.108 137 E HA -0.244 4.110 4.350 0.007 0.000 0.203 137 E C 1.877 178.449 176.600 -0.047 0.000 1.022 137 E CA 2.584 58.949 56.400 -0.059 0.000 0.823 137 E CB -0.042 29.631 29.700 -0.045 0.000 0.744 137 E HN 0.588 nan 8.360 nan 0.000 0.456 138 S N -0.209 115.473 115.700 -0.031 0.000 2.474 138 S HA -0.084 4.390 4.470 0.007 0.000 0.235 138 S C 0.623 175.212 174.600 -0.018 0.000 0.997 138 S CA 1.043 59.231 58.200 -0.021 0.000 0.949 138 S CB -0.204 62.989 63.200 -0.012 0.000 0.766 138 S HN 0.364 nan 8.310 nan 0.000 0.517 139 D N 0.592 120.977 120.400 -0.025 0.000 2.360 139 D HA 0.212 4.857 4.640 0.007 0.000 0.210 139 D C 0.285 176.566 176.300 -0.032 0.000 1.047 139 D CA -0.005 53.985 54.000 -0.017 0.000 0.854 139 D CB 0.065 40.860 40.800 -0.009 0.000 0.936 139 D HN 0.361 nan 8.370 nan 0.000 0.514 140 I N 1.708 122.244 120.570 -0.057 0.000 2.668 140 I HA -0.028 4.147 4.170 0.007 0.000 0.285 140 I C 0.157 176.250 176.117 -0.040 0.000 1.168 140 I CA 0.263 61.515 61.300 -0.080 0.000 1.424 140 I CB 0.563 38.497 38.000 -0.110 0.000 1.377 140 I HN -0.142 nan 8.210 nan 0.000 0.560 141 L N 6.844 128.051 121.223 -0.026 0.000 2.372 141 L HA 0.465 4.809 4.340 0.007 0.000 0.274 141 L C -0.530 176.349 176.870 0.015 0.000 0.988 141 L CA 0.018 54.868 54.840 0.017 0.000 0.833 141 L CB 1.626 43.717 42.059 0.054 0.000 1.236 141 L HN 0.524 nan 8.230 nan 0.000 0.410 142 S N 4.880 120.588 115.700 0.015 0.000 2.513 142 S HA 0.813 5.288 4.470 0.007 0.000 0.299 142 S C -0.938 173.672 174.600 0.017 0.000 1.087 142 S CA -0.543 57.655 58.200 -0.004 0.000 1.012 142 S CB 1.237 64.419 63.200 -0.029 0.000 1.044 142 S HN 0.540 nan 8.310 nan 0.000 0.485 143 L N 3.374 124.587 121.223 -0.017 0.000 2.401 143 L HA 0.711 5.055 4.340 0.007 0.000 0.266 143 L C -1.160 175.658 176.870 -0.088 0.000 0.991 143 L CA -1.028 53.802 54.840 -0.017 0.000 0.818 143 L CB 2.169 44.210 42.059 -0.030 0.000 1.321 143 L HN 0.318 nan 8.230 nan 0.000 0.413 144 V N 3.616 123.477 119.914 -0.089 0.000 2.495 144 V HA 0.472 4.596 4.120 0.007 0.000 0.298 144 V C -0.113 175.758 176.094 -0.372 0.000 1.031 144 V CA -0.534 61.623 62.300 -0.238 0.000 0.871 144 V CB 2.315 34.017 31.823 -0.201 0.000 0.988 144 V HN 0.420 nan 8.190 nan 0.000 0.432 145 I N 4.566 124.833 120.570 -0.505 0.000 2.359 145 I HA 0.473 4.647 4.170 0.007 0.000 0.294 145 I C -0.683 175.015 176.117 -0.699 0.000 0.987 145 I CA -0.156 60.885 61.300 -0.431 0.000 1.225 145 I CB 1.119 38.950 38.000 -0.280 0.000 1.366 145 I HN 0.435 nan 8.210 nan 0.000 0.466 146 F N 6.126 126.048 119.950 -0.046 0.000 2.449 146 F HA 0.517 5.047 4.527 0.006 0.000 0.342 146 F C 0.371 176.144 175.800 -0.045 0.000 1.127 146 F CA -0.561 57.417 58.000 -0.036 0.000 0.975 146 F CB 1.507 40.492 39.000 -0.024 0.000 1.146 146 F HN 0.199 nan 8.300 nan 0.000 0.444 147 I N 2.832 123.464 120.570 0.103 0.000 2.385 147 I HA 0.195 4.369 4.170 0.007 0.000 0.294 147 I C 0.012 176.176 176.117 0.078 0.000 0.988 147 I CA -0.711 60.618 61.300 0.047 0.000 1.265 147 I CB 1.114 39.128 38.000 0.024 0.000 1.388 147 I HN 0.484 nan 8.210 nan 0.000 0.480 148 N N 5.089 123.827 118.700 0.065 0.000 2.482 148 N HA 0.037 4.781 4.740 0.007 0.000 0.242 148 N C 0.466 176.059 175.510 0.138 0.000 1.100 148 N CA 0.073 53.181 53.050 0.097 0.000 0.946 148 N CB 0.446 38.992 38.487 0.098 0.000 1.227 148 N HN 0.435 nan 8.380 nan 0.000 0.508 149 D N 2.725 123.190 120.400 0.108 0.000 2.218 149 D HA -0.125 4.519 4.640 0.007 0.000 0.204 149 D C 1.156 177.521 176.300 0.108 0.000 0.976 149 D CA 1.115 55.175 54.000 0.102 0.000 0.853 149 D CB 0.417 41.260 40.800 0.071 0.000 0.939 149 D HN 0.594 nan 8.370 nan 0.000 0.481 150 K N -0.198 120.267 120.400 0.108 0.000 2.097 150 K HA -0.124 4.201 4.320 0.007 0.000 0.206 150 K C 2.054 178.718 176.600 0.107 0.000 1.049 150 K CA 0.522 56.862 56.287 0.089 0.000 0.933 150 K CB -0.249 32.298 32.500 0.078 0.000 0.717 150 K HN 0.133 nan 8.250 nan 0.000 0.442 151 F N 2.477 122.450 119.950 0.038 0.000 2.134 151 F HA -0.219 4.313 4.527 0.008 0.000 0.299 151 F C 2.325 178.154 175.800 0.049 0.000 1.097 151 F CA 1.564 59.592 58.000 0.047 0.000 1.264 151 F CB 0.013 39.048 39.000 0.058 0.000 1.001 151 F HN -0.154 nan 8.300 nan 0.000 0.479 152 K N -0.000 120.539 120.400 0.233 0.000 2.026 152 K HA -0.230 4.095 4.320 0.007 0.000 0.208 152 K C 2.267 178.867 176.600 0.000 0.000 1.048 152 K CA 1.665 58.035 56.287 0.138 0.000 0.929 152 K CB -0.327 32.271 32.500 0.165 0.000 0.713 152 K HN 0.390 nan 8.250 nan 0.000 0.439 153 Q N 0.030 119.834 119.800 0.008 0.000 2.061 153 Q HA -0.240 4.104 4.340 0.007 0.000 0.204 153 Q C 2.380 178.341 176.000 -0.064 0.000 0.984 153 Q CA 1.843 57.636 55.803 -0.016 0.000 0.846 153 Q CB -0.298 28.441 28.738 0.001 0.000 0.902 153 Q HN 0.495 nan 8.270 nan 0.000 0.421 154 C N 0.256 119.491 119.300 -0.109 0.000 2.425 154 C HA -0.064 4.401 4.460 0.007 0.000 0.277 154 C C 1.624 176.488 174.990 -0.211 0.000 1.280 154 C CA -0.339 58.588 59.018 -0.152 0.000 1.744 154 C CB -1.087 26.548 27.740 -0.175 0.000 1.989 154 C HN 0.382 nan 8.230 nan 0.000 0.491 155 L N 0.000 121.032 121.223 -0.319 0.000 2.949 155 L HA 0.000 4.344 4.340 0.007 0.000 0.249 155 L CA 0.000 54.675 54.840 -0.274 0.000 0.813 155 L CB 0.000 41.870 42.059 -0.315 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502