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 3l4q_1_A DATA FIRST_RESID 83 DATA SEQUENCE SVPASRYLTD MTLEEMSRDW SMLIPKQKVA GPLCIRMDQA IMDKNIILKA DATA SEQUENCE NFSVIFDRLE TLILLRAFTE EGAIVGEISP LPSLPGHTAE DVKNAVGVLI DATA SEQUENCE GGLEWNDNTV RVSETLQRFA 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.624 174.600 0.040 0.000 1.055 83 S CA 0.000 58.218 58.200 0.030 0.000 1.107 83 S CB 0.000 63.219 63.200 0.031 0.000 0.593 84 V N 4.350 124.293 119.914 0.050 0.000 2.364 84 V HA 0.422 4.542 4.120 0.000 0.000 0.272 84 V C -1.424 174.701 176.094 0.052 0.000 1.036 84 V CA -1.088 61.251 62.300 0.066 0.000 0.880 84 V CB 0.753 32.628 31.823 0.088 0.000 0.991 84 V HN 0.671 nan 8.190 nan 0.000 0.460 85 P HA 0.012 nan 4.420 nan 0.000 0.216 85 P C 0.971 178.269 177.300 -0.003 0.000 1.153 85 P CA 1.183 64.290 63.100 0.012 0.000 0.848 85 P CB 0.090 31.789 31.700 -0.002 0.000 0.787 86 A N -1.663 121.159 122.820 0.003 0.000 2.816 86 A HA -0.146 4.174 4.320 0.000 0.000 0.270 86 A C 0.601 178.100 177.584 -0.141 0.000 1.413 86 A CA 1.060 53.067 52.037 -0.051 0.000 0.866 86 A CB -2.208 16.782 19.000 -0.018 0.000 1.032 86 A HN 0.362 nan 8.150 nan 0.000 0.642 87 S N -1.675 113.966 115.700 -0.099 0.000 2.592 87 S HA 0.724 5.194 4.470 0.000 0.000 0.275 87 S C -0.589 173.959 174.600 -0.087 0.000 1.169 87 S CA -0.342 57.791 58.200 -0.112 0.000 0.958 87 S CB 0.796 63.932 63.200 -0.107 0.000 1.095 87 S HN 0.834 nan 8.310 nan 0.000 0.471 88 R N 2.086 122.521 120.500 -0.108 0.000 2.739 88 R HA 0.381 4.721 4.340 0.000 0.000 0.271 88 R C -1.870 174.387 176.300 -0.072 0.000 1.010 88 R CA -0.920 55.118 56.100 -0.103 0.000 0.897 88 R CB 1.634 31.833 30.300 -0.167 0.000 1.236 88 R HN 0.654 nan 8.270 nan 0.000 0.466 89 Y N 2.399 122.569 120.300 -0.217 0.000 2.388 89 Y HA 0.438 4.988 4.550 -0.000 0.000 0.328 89 Y C -1.160 174.549 175.900 -0.320 0.000 0.963 89 Y CA -1.058 56.891 58.100 -0.251 0.000 1.240 89 Y CB 0.890 39.254 38.460 -0.159 0.000 1.118 89 Y HN 0.417 nan 8.280 nan 0.000 0.484 90 L N 6.258 126.992 121.223 -0.815 0.000 2.281 90 L HA 0.391 4.731 4.340 0.000 0.000 0.285 90 L C 0.016 176.307 176.870 -0.965 0.000 1.074 90 L CA -0.419 53.884 54.840 -0.894 0.000 0.817 90 L CB 1.268 42.614 42.059 -1.188 0.000 1.168 90 L HN 0.676 nan 8.230 nan 0.000 0.434 91 T N -2.677 111.478 114.554 -0.665 0.000 2.912 91 T HA 0.286 4.636 4.350 0.000 0.000 0.326 91 T C 0.234 174.790 174.700 -0.240 0.000 1.080 91 T CA -0.859 60.950 62.100 -0.486 0.000 1.000 91 T CB 1.017 69.600 68.868 -0.476 0.000 1.008 91 T HN 0.425 nan 8.240 nan 0.000 0.473 92 D N 2.626 122.944 120.400 -0.137 0.000 2.277 92 D HA 0.092 4.732 4.640 0.000 0.000 0.208 92 D C 0.659 176.903 176.300 -0.093 0.000 0.962 92 D CA 0.888 54.841 54.000 -0.078 0.000 0.865 92 D CB 0.228 41.025 40.800 -0.006 0.000 0.939 92 D HN 0.545 nan 8.370 nan 0.000 0.510 93 M N 0.586 120.148 119.600 -0.063 0.000 2.423 93 M HA 0.170 4.650 4.480 0.000 0.000 0.335 93 M C 0.492 176.769 176.300 -0.039 0.000 1.177 93 M CA -0.512 54.762 55.300 -0.045 0.000 1.038 93 M CB 2.141 34.779 32.600 0.064 0.000 1.641 93 M HN -0.170 nan 8.290 nan 0.000 0.455 94 T N -0.727 113.804 114.554 -0.038 0.000 2.766 94 T HA 0.248 4.598 4.350 0.000 0.000 0.295 94 T C 1.184 175.897 174.700 0.023 0.000 1.024 94 T CA -0.652 61.440 62.100 -0.014 0.000 1.018 94 T CB 0.639 69.497 68.868 -0.016 0.000 1.002 94 T HN 0.654 nan 8.240 nan 0.000 0.532 95 L N 0.180 121.420 121.223 0.028 0.000 2.079 95 L HA -0.108 4.232 4.340 0.000 0.000 0.210 95 L C 3.157 180.059 176.870 0.053 0.000 1.081 95 L CA 1.680 56.547 54.840 0.045 0.000 0.752 95 L CB -0.549 41.533 42.059 0.038 0.000 0.896 95 L HN 0.829 nan 8.230 nan 0.000 0.433 96 E N 0.800 121.026 120.200 0.045 0.000 2.051 96 E HA -0.242 4.108 4.350 0.000 0.000 0.192 96 E C 1.887 178.535 176.600 0.081 0.000 0.991 96 E CA 1.638 58.070 56.400 0.054 0.000 0.799 96 E CB 0.022 29.745 29.700 0.039 0.000 0.748 96 E HN 0.544 nan 8.360 nan 0.000 0.449 97 E N 0.006 120.262 120.200 0.093 0.000 2.085 97 E HA -0.183 4.167 4.350 0.000 0.000 0.194 97 E C 2.334 179.027 176.600 0.155 0.000 0.994 97 E CA 1.497 57.999 56.400 0.171 0.000 0.801 97 E CB -0.196 29.620 29.700 0.194 0.000 0.743 97 E HN 0.304 nan 8.360 nan 0.000 0.453 98 M N 0.434 120.105 119.600 0.119 0.000 2.213 98 M HA -0.124 4.356 4.480 0.000 0.000 0.263 98 M C 2.338 178.696 176.300 0.097 0.000 1.062 98 M CA 1.510 56.873 55.300 0.106 0.000 1.105 98 M CB -0.017 32.641 32.600 0.097 0.000 1.385 98 M HN 0.098 nan 8.290 nan 0.000 0.417 99 S N -0.760 114.995 115.700 0.092 0.000 2.511 99 S HA 0.111 4.581 4.470 0.000 0.000 0.214 99 S C 0.882 175.545 174.600 0.105 0.000 0.997 99 S CA -0.571 57.684 58.200 0.091 0.000 0.908 99 S CB -0.071 63.172 63.200 0.072 0.000 0.803 99 S HN 0.353 nan 8.310 nan 0.000 0.504 100 R N 1.952 122.517 120.500 0.109 0.000 2.640 100 R HA 0.021 4.361 4.340 0.000 0.000 0.270 100 R C -1.189 175.221 176.300 0.182 0.000 1.024 100 R CA 0.137 56.310 56.100 0.121 0.000 1.085 100 R CB 0.080 30.447 30.300 0.111 0.000 0.963 100 R HN 0.234 nan 8.270 nan 0.000 0.426 101 D N 4.965 125.463 120.400 0.162 0.000 2.390 101 D HA 0.110 4.750 4.640 0.000 0.000 0.249 101 D C -0.228 176.235 176.300 0.271 0.000 1.144 101 D CA 0.490 54.594 54.000 0.175 0.000 0.880 101 D CB 0.480 41.334 40.800 0.090 0.000 1.182 101 D HN 0.445 nan 8.370 nan 0.000 0.451 102 W N 0.353 121.645 121.300 -0.013 0.000 3.075 102 W HA 0.609 5.268 4.660 -0.000 0.000 0.334 102 W C -1.474 175.033 176.519 -0.021 0.000 1.243 102 W CA -1.142 56.190 57.345 -0.022 0.000 1.170 102 W CB 0.849 30.280 29.460 -0.048 0.000 1.452 102 W HN 0.254 nan 8.180 nan 0.000 0.572 103 S N 1.255 116.922 115.700 -0.056 0.000 2.546 103 S HA 0.725 5.195 4.470 0.000 0.000 0.274 103 S C -1.120 173.394 174.600 -0.143 0.000 1.121 103 S CA -0.723 57.325 58.200 -0.252 0.000 0.887 103 S CB 1.188 64.332 63.200 -0.093 0.000 1.094 103 S HN 0.447 nan 8.310 nan 0.000 0.474 104 M N 4.880 124.335 119.600 -0.241 0.000 2.129 104 M HA 0.336 4.816 4.480 0.000 0.000 0.348 104 M C 0.670 176.946 176.300 -0.039 0.000 1.116 104 M CA -0.639 54.620 55.300 -0.069 0.000 1.022 104 M CB 1.528 34.067 32.600 -0.101 0.000 1.599 104 M HN 0.724 nan 8.290 nan 0.000 0.449 105 L N 4.882 126.111 121.223 0.010 0.000 2.042 105 L HA 0.042 4.382 4.340 0.000 0.000 0.210 105 L C 0.466 177.337 176.870 0.002 0.000 1.076 105 L CA 2.047 56.891 54.840 0.006 0.000 0.749 105 L CB 0.091 42.163 42.059 0.023 0.000 0.893 105 L HN 0.608 nan 8.230 nan 0.000 0.432 106 I N 0.513 121.091 120.570 0.013 0.000 2.537 106 I HA 0.263 4.433 4.170 0.000 0.000 0.276 106 I C -2.311 173.811 176.117 0.008 0.000 1.063 106 I CA -1.822 59.486 61.300 0.012 0.000 1.144 106 I CB 1.090 39.107 38.000 0.028 0.000 1.252 106 I HN -0.032 nan 8.210 nan 0.000 0.480 107 P HA 0.107 nan 4.420 nan 0.000 0.267 107 P C -0.776 176.520 177.300 -0.007 0.000 1.205 107 P CA -0.139 62.944 63.100 -0.029 0.000 0.765 107 P CB 0.600 32.262 31.700 -0.063 0.000 0.828 108 K N 3.064 123.471 120.400 0.010 0.000 2.376 108 K HA 0.387 4.707 4.320 0.000 0.000 0.257 108 K C -0.934 175.675 176.600 0.016 0.000 0.939 108 K CA -0.547 55.747 56.287 0.012 0.000 0.809 108 K CB 1.029 33.545 32.500 0.025 0.000 1.121 108 K HN 0.398 nan 8.250 nan 0.000 0.425 109 Q N 3.038 122.839 119.800 0.002 0.000 2.315 109 Q HA 0.360 4.700 4.340 0.000 0.000 0.273 109 Q C -1.661 174.337 176.000 -0.003 0.000 1.053 109 Q CA -1.006 54.799 55.803 0.004 0.000 0.817 109 Q CB 2.962 31.695 28.738 -0.009 0.000 1.326 109 Q HN 0.405 nan 8.270 nan 0.000 0.423 110 K N 1.373 121.774 120.400 0.000 0.000 2.550 110 K HA 0.401 4.721 4.320 0.000 0.000 0.252 110 K C -1.493 175.105 176.600 -0.003 0.000 0.943 110 K CA -0.498 55.785 56.287 -0.007 0.000 0.806 110 K CB 2.166 34.659 32.500 -0.012 0.000 1.289 110 K HN 0.406 nan 8.250 nan 0.000 0.435 111 V N 2.880 122.791 119.914 -0.005 0.000 2.455 111 V HA 0.422 4.542 4.120 0.000 0.000 0.273 111 V C -0.030 176.061 176.094 -0.005 0.000 1.045 111 V CA -0.294 62.005 62.300 -0.002 0.000 0.976 111 V CB 0.995 32.818 31.823 -0.001 0.000 0.993 111 V HN 0.815 nan 8.190 nan 0.000 0.475 112 A N 4.791 127.608 122.820 -0.007 0.000 2.664 112 A HA 0.726 5.046 4.320 0.000 0.000 0.338 112 A C 0.892 178.472 177.584 -0.007 0.000 1.280 112 A CA 0.242 52.273 52.037 -0.011 0.000 0.809 112 A CB 0.080 19.069 19.000 -0.018 0.000 1.114 112 A HN 1.627 nan 8.150 nan 0.000 0.479 113 G N 3.257 112.058 108.800 0.002 0.000 2.574 113 G HA2 -0.290 3.670 3.960 0.000 0.000 0.301 113 G HA3 -0.290 3.670 3.960 0.000 0.000 0.301 113 G C -0.731 174.181 174.900 0.020 0.000 1.166 113 G CA 0.423 45.531 45.100 0.012 0.000 0.971 113 G HN 0.678 nan 8.290 nan 0.000 0.542 114 P HA 0.267 nan 4.420 nan 0.000 0.240 114 P C 0.803 178.123 177.300 0.034 0.000 1.190 114 P CA 0.568 63.700 63.100 0.053 0.000 0.781 114 P CB 0.080 31.844 31.700 0.106 0.000 0.931 115 L N -0.434 120.785 121.223 -0.005 0.000 2.375 115 L HA 0.442 4.782 4.340 0.000 0.000 0.268 115 L C 0.426 177.292 176.870 -0.007 0.000 1.058 115 L CA -1.054 53.770 54.840 -0.028 0.000 0.803 115 L CB 1.350 43.354 42.059 -0.092 0.000 1.212 115 L HN -0.138 nan 8.230 nan 0.000 0.451 116 C N 3.213 122.515 119.300 0.003 0.000 2.351 116 C HA 0.670 5.130 4.460 0.000 0.000 0.326 116 C C -0.142 174.860 174.990 0.020 0.000 1.272 116 C CA -0.538 58.489 59.018 0.015 0.000 1.650 116 C CB -0.324 27.433 27.740 0.027 0.000 2.257 116 C HN 0.619 nan 8.230 nan 0.000 0.505 117 I N 5.999 126.582 120.570 0.021 0.000 2.433 117 I HA 0.574 4.744 4.170 0.000 0.000 0.292 117 I C 0.080 176.231 176.117 0.056 0.000 1.001 117 I CA -0.433 60.886 61.300 0.031 0.000 1.119 117 I CB 1.252 39.260 38.000 0.012 0.000 1.289 117 I HN 0.577 nan 8.210 nan 0.000 0.438 118 R N 7.195 127.756 120.500 0.102 0.000 2.686 118 R HA 0.825 5.165 4.340 0.000 0.000 0.283 118 R C -1.126 175.290 176.300 0.192 0.000 0.978 118 R CA -0.869 55.323 56.100 0.154 0.000 0.897 118 R CB 2.673 33.125 30.300 0.253 0.000 1.192 118 R HN 0.712 nan 8.270 nan 0.000 0.457 119 M N -0.292 119.408 119.600 0.168 0.000 2.413 119 M HA 0.389 4.869 4.480 0.000 0.000 0.287 119 M C -1.511 174.882 176.300 0.155 0.000 1.186 119 M CA -1.042 54.359 55.300 0.168 0.000 0.927 119 M CB 2.300 34.956 32.600 0.095 0.000 1.715 119 M HN 0.199 nan 8.290 nan 0.000 0.478 120 D N 2.238 122.750 120.400 0.187 0.000 2.338 120 D HA 0.118 4.758 4.640 0.000 0.000 0.255 120 D C 0.429 176.788 176.300 0.098 0.000 1.237 120 D CA 0.590 54.672 54.000 0.137 0.000 0.883 120 D CB 1.344 42.240 40.800 0.161 0.000 1.087 120 D HN 0.884 nan 8.370 nan 0.000 0.485 121 Q N 2.449 122.296 119.800 0.079 0.000 2.439 121 Q HA -0.094 4.246 4.340 0.000 0.000 0.211 121 Q C 1.397 177.445 176.000 0.080 0.000 0.978 121 Q CA 0.847 56.701 55.803 0.085 0.000 0.897 121 Q CB 0.207 28.990 28.738 0.074 0.000 0.956 121 Q HN 0.588 nan 8.270 nan 0.000 0.483 122 A N -0.109 122.751 122.820 0.067 0.000 2.251 122 A HA 0.078 4.398 4.320 0.000 0.000 0.209 122 A C 0.501 178.116 177.584 0.052 0.000 1.187 122 A CA 0.011 52.081 52.037 0.055 0.000 0.823 122 A CB 0.287 19.314 19.000 0.045 0.000 0.846 122 A HN 0.141 nan 8.150 nan 0.000 0.486 123 I N 0.421 121.026 120.570 0.059 0.000 2.428 123 I HA 0.466 4.636 4.170 0.000 0.000 0.289 123 I C -0.047 176.094 176.117 0.040 0.000 1.019 123 I CA 0.320 61.649 61.300 0.048 0.000 1.351 123 I CB 0.671 38.702 38.000 0.051 0.000 1.412 123 I HN 0.243 nan 8.210 nan 0.000 0.513 124 M N 4.490 124.105 119.600 0.025 0.000 2.413 124 M HA 0.234 4.714 4.480 0.000 0.000 0.287 124 M C -0.577 175.724 176.300 0.002 0.000 1.186 124 M CA -0.521 54.785 55.300 0.009 0.000 0.927 124 M CB 2.456 35.056 32.600 -0.000 0.000 1.715 124 M HN 0.563 nan 8.290 nan 0.000 0.478 125 D N 0.632 121.028 120.400 -0.007 0.000 2.911 125 D HA -0.145 4.495 4.640 0.000 0.000 0.227 125 D C -0.529 175.772 176.300 0.001 0.000 1.164 125 D CA 1.175 55.170 54.000 -0.008 0.000 0.782 125 D CB -0.760 40.032 40.800 -0.014 0.000 1.094 125 D HN 0.453 nan 8.370 nan 0.000 0.425 126 K N 0.712 121.117 120.400 0.008 0.000 2.139 126 K HA 0.361 4.681 4.320 0.000 0.000 0.243 126 K C 0.565 177.174 176.600 0.014 0.000 0.983 126 K CA -0.645 55.650 56.287 0.013 0.000 0.890 126 K CB 1.174 33.686 32.500 0.019 0.000 1.090 126 K HN -0.027 nan 8.250 nan 0.000 0.445 127 N N 1.710 120.420 118.700 0.017 0.000 2.419 127 N HA 0.286 5.026 4.740 0.000 0.000 0.264 127 N C -0.434 175.093 175.510 0.028 0.000 1.031 127 N CA -0.141 52.920 53.050 0.019 0.000 0.951 127 N CB 0.938 39.435 38.487 0.016 0.000 1.101 127 N HN 0.311 nan 8.380 nan 0.000 0.488 128 I N 2.213 122.801 120.570 0.030 0.000 2.530 128 I HA 0.352 4.522 4.170 0.000 0.000 0.297 128 I C -0.523 175.625 176.117 0.052 0.000 1.011 128 I CA -0.957 60.368 61.300 0.041 0.000 1.107 128 I CB 2.048 40.065 38.000 0.028 0.000 1.285 128 I HN 0.291 nan 8.210 nan 0.000 0.436 129 I N 6.994 127.615 120.570 0.086 0.000 2.389 129 I HA 0.377 4.547 4.170 0.000 0.000 0.288 129 I C -0.802 175.402 176.117 0.146 0.000 0.999 129 I CA -0.724 60.630 61.300 0.090 0.000 1.129 129 I CB 1.183 39.218 38.000 0.058 0.000 1.288 129 I HN 0.347 nan 8.210 nan 0.000 0.444 130 L N 7.992 129.275 121.223 0.100 0.000 2.278 130 L HA 0.410 4.750 4.340 0.000 0.000 0.287 130 L C 0.022 176.973 176.870 0.135 0.000 1.072 130 L CA -0.448 54.456 54.840 0.106 0.000 0.819 130 L CB 0.235 42.324 42.059 0.049 0.000 1.176 130 L HN 0.511 nan 8.230 nan 0.000 0.435 131 K N 2.712 123.241 120.400 0.215 0.000 2.259 131 K HA 0.858 5.178 4.320 0.000 0.000 0.249 131 K C -0.801 175.913 176.600 0.190 0.000 0.942 131 K CA -0.548 55.843 56.287 0.173 0.000 0.816 131 K CB 2.589 35.156 32.500 0.112 0.000 1.155 131 K HN 0.662 nan 8.250 nan 0.000 0.428 132 A N 2.130 125.069 122.820 0.199 0.000 2.515 132 A HA 0.627 4.947 4.320 0.000 0.000 0.296 132 A C -1.474 176.270 177.584 0.268 0.000 1.094 132 A CA -0.918 51.275 52.037 0.259 0.000 0.718 132 A CB 1.246 20.421 19.000 0.291 0.000 1.307 132 A HN 0.666 nan 8.150 nan 0.000 0.408 133 N N 0.394 119.242 118.700 0.246 0.000 2.372 133 N HA 0.831 5.571 4.740 0.000 0.000 0.285 133 N C -1.162 174.540 175.510 0.321 0.000 1.008 133 N CA -0.048 53.046 53.050 0.072 0.000 0.880 133 N CB 1.252 39.781 38.487 0.071 0.000 1.239 133 N HN 0.655 nan 8.380 nan 0.000 0.484 134 F N -1.498 118.498 119.950 0.078 0.000 2.744 134 F HA 0.615 5.143 4.527 0.001 0.000 0.311 134 F C -0.573 175.343 175.800 0.194 0.000 1.144 134 F CA -1.266 56.843 58.000 0.181 0.000 0.938 134 F CB 0.524 39.577 39.000 0.089 0.000 1.292 134 F HN 0.271 nan 8.300 nan 0.000 0.444 135 S N 1.195 117.101 115.700 0.343 0.000 2.681 135 S HA 0.915 5.385 4.470 0.000 0.000 0.299 135 S C -0.702 173.975 174.600 0.128 0.000 1.113 135 S CA -0.091 58.201 58.200 0.154 0.000 1.013 135 S CB 1.742 65.001 63.200 0.099 0.000 1.076 135 S HN 1.940 nan 8.310 nan 0.000 0.534 136 V N -0.524 119.358 119.914 -0.053 0.000 2.876 136 V HA 0.880 5.000 4.120 0.000 0.000 0.312 136 V C -0.706 175.321 176.094 -0.112 0.000 1.085 136 V CA -1.181 61.071 62.300 -0.081 0.000 0.945 136 V CB 1.114 32.750 31.823 -0.312 0.000 1.017 136 V HN 1.176 nan 8.190 nan 0.000 0.428 137 I N 0.584 121.091 120.570 -0.105 0.000 2.769 137 I HA 0.900 5.070 4.170 0.000 0.000 0.298 137 I C 0.080 176.070 176.117 -0.211 0.000 1.128 137 I CA -0.860 60.258 61.300 -0.304 0.000 1.031 137 I CB 1.852 39.539 38.000 -0.521 0.000 1.235 137 I HN 0.843 nan 8.210 nan 0.000 0.423 138 F N 1.468 121.448 119.950 0.051 0.000 2.183 138 F HA -0.294 4.233 4.527 0.001 0.000 0.318 138 F C 0.864 176.732 175.800 0.114 0.000 0.958 138 F CA 1.237 59.279 58.000 0.070 0.000 0.912 138 F CB -1.367 37.672 39.000 0.065 0.000 4.135 138 F HN 0.670 nan 8.300 nan 0.000 0.137 139 D N 1.098 121.717 120.400 0.366 0.000 2.501 139 D HA 0.255 4.895 4.640 0.000 0.000 0.226 139 D C -0.282 176.298 176.300 0.466 0.000 1.198 139 D CA 0.146 54.374 54.000 0.380 0.000 0.830 139 D CB 0.075 41.042 40.800 0.278 0.000 1.014 139 D HN 0.246 nan 8.370 nan 0.000 0.496 140 R N 0.088 120.806 120.500 0.363 0.000 2.589 140 R HA 0.460 4.800 4.340 0.000 0.000 0.293 140 R C -0.258 176.188 176.300 0.243 0.000 0.963 140 R CA -1.090 55.200 56.100 0.316 0.000 0.905 140 R CB 2.166 32.635 30.300 0.281 0.000 1.144 140 R HN 0.017 nan 8.270 nan 0.000 0.459 141 L N 2.031 123.391 121.223 0.228 0.000 2.525 141 L HA -0.073 4.267 4.340 0.000 0.000 0.278 141 L C 1.156 178.117 176.870 0.151 0.000 1.218 141 L CA 0.856 55.797 54.840 0.167 0.000 0.878 141 L CB 0.466 42.546 42.059 0.036 0.000 1.127 141 L HN 0.864 nan 8.230 nan 0.000 0.492 142 E N 1.645 121.939 120.200 0.156 0.000 2.419 142 E HA 0.139 4.489 4.350 0.000 0.000 0.197 142 E C -0.544 176.132 176.600 0.127 0.000 0.920 142 E CA 0.138 56.607 56.400 0.114 0.000 1.085 142 E CB 0.790 30.523 29.700 0.055 0.000 1.084 142 E HN 0.688 nan 8.360 nan 0.000 0.490 143 T N 1.520 116.182 114.554 0.179 0.000 2.928 143 T HA 0.370 4.720 4.350 0.000 0.000 0.296 143 T C -1.105 173.823 174.700 0.380 0.000 1.000 143 T CA -0.612 61.615 62.100 0.211 0.000 0.989 143 T CB 1.913 70.807 68.868 0.044 0.000 1.005 143 T HN 0.165 nan 8.240 nan 0.000 0.442 144 L N 3.530 125.103 121.223 0.584 0.000 2.326 144 L HA 0.493 4.833 4.340 0.000 0.000 0.278 144 L C 0.350 177.419 176.870 0.332 0.000 1.092 144 L CA 0.048 55.095 54.840 0.345 0.000 0.810 144 L CB 0.426 42.541 42.059 0.093 0.000 1.153 144 L HN 0.662 nan 8.230 nan 0.000 0.439 145 I N 4.417 125.172 120.570 0.307 0.000 2.810 145 I HA 0.274 4.444 4.170 0.000 0.000 0.262 145 I C -0.365 175.866 176.117 0.191 0.000 1.131 145 I CA 0.511 61.956 61.300 0.242 0.000 1.453 145 I CB 0.224 38.398 38.000 0.291 0.000 1.161 145 I HN 0.537 nan 8.210 nan 0.000 0.444 146 L N -0.222 121.114 121.223 0.189 0.000 2.703 146 L HA 0.485 4.825 4.340 0.000 0.000 0.257 146 L C -1.993 174.952 176.870 0.127 0.000 0.923 146 L CA -0.382 54.538 54.840 0.134 0.000 0.936 146 L CB 1.589 43.724 42.059 0.127 0.000 1.482 146 L HN -0.071 nan 8.230 nan 0.000 0.432 147 L N 4.300 125.568 121.223 0.075 0.000 2.409 147 L HA 0.753 5.093 4.340 0.000 0.000 0.272 147 L C -1.145 175.722 176.870 -0.006 0.000 0.980 147 L CA -0.369 54.509 54.840 0.063 0.000 0.826 147 L CB 1.496 43.576 42.059 0.035 0.000 1.268 147 L HN 0.770 nan 8.230 nan 0.000 0.407 148 R N 3.419 123.912 120.500 -0.011 0.000 2.740 148 R HA 0.795 5.135 4.340 0.000 0.000 0.282 148 R C -1.059 175.071 176.300 -0.283 0.000 0.969 148 R CA -0.779 55.148 56.100 -0.289 0.000 0.918 148 R CB 2.197 32.163 30.300 -0.558 0.000 1.175 148 R HN 0.714 nan 8.270 nan 0.000 0.464 149 A N 2.978 125.503 122.820 -0.492 0.000 2.271 149 A HA 0.642 4.963 4.320 0.000 0.000 0.317 149 A C -1.128 176.198 177.584 -0.429 0.000 1.245 149 A CA -0.363 51.516 52.037 -0.263 0.000 0.857 149 A CB 0.206 19.095 19.000 -0.187 0.000 1.175 149 A HN 0.513 nan 8.150 nan 0.000 0.512 150 F N 1.066 120.952 119.950 -0.108 0.000 2.508 150 F HA 0.544 5.071 4.527 -0.000 0.000 0.325 150 F C 1.215 176.982 175.800 -0.055 0.000 1.090 150 F CA -0.276 57.668 58.000 -0.094 0.000 0.945 150 F CB 2.255 41.209 39.000 -0.076 0.000 1.156 150 F HN 0.648 nan 8.300 nan 0.000 0.463 151 T N -2.134 112.493 114.554 0.121 0.000 2.816 151 T HA 0.220 4.570 4.350 0.000 0.000 0.282 151 T C 0.936 175.688 174.700 0.087 0.000 0.993 151 T CA -0.561 61.586 62.100 0.079 0.000 0.994 151 T CB 0.933 69.830 68.868 0.048 0.000 1.025 151 T HN 0.726 nan 8.240 nan 0.000 0.529 152 E N 0.126 120.358 120.200 0.053 0.000 2.209 152 E HA -0.146 4.204 4.350 0.000 0.000 0.196 152 E C 1.464 178.084 176.600 0.034 0.000 0.993 152 E CA 1.161 57.582 56.400 0.035 0.000 0.819 152 E CB -0.016 29.697 29.700 0.022 0.000 0.745 152 E HN 0.693 nan 8.360 nan 0.000 0.477 153 E N -1.015 119.211 120.200 0.043 0.000 2.476 153 E HA 0.080 4.430 4.350 0.000 0.000 0.191 153 E C 0.756 177.391 176.600 0.058 0.000 1.064 153 E CA 0.470 56.895 56.400 0.040 0.000 0.866 153 E CB 0.702 30.425 29.700 0.037 0.000 0.952 153 E HN 0.332 nan 8.360 nan 0.000 0.492 154 G N -0.102 108.752 108.800 0.089 0.000 2.136 154 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 154 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 154 G C 0.303 175.328 174.900 0.207 0.000 0.989 154 G CA 0.028 45.217 45.100 0.148 0.000 0.682 154 G HN 0.492 nan 8.290 nan 0.000 0.522 155 A N -0.345 122.553 122.820 0.129 0.000 2.303 155 A HA 0.814 5.134 4.320 0.000 0.000 0.317 155 A C 0.340 177.877 177.584 -0.077 0.000 1.149 155 A CA -0.552 51.520 52.037 0.058 0.000 0.822 155 A CB 0.686 19.715 19.000 0.047 0.000 1.131 155 A HN 0.713 nan 8.150 nan 0.000 0.493 156 I N 2.336 122.764 120.570 -0.237 0.000 2.352 156 I HA 0.251 4.421 4.170 0.000 0.000 0.290 156 I C 0.782 176.608 176.117 -0.486 0.000 1.036 156 I CA -0.052 60.859 61.300 -0.649 0.000 1.336 156 I CB 1.483 38.911 38.000 -0.954 0.000 1.407 156 I HN 0.528 nan 8.210 nan 0.000 0.497 157 V N 2.214 121.825 119.914 -0.505 0.000 3.398 157 V HA 0.658 4.778 4.120 0.000 0.000 0.298 157 V C 0.389 176.385 176.094 -0.164 0.000 1.496 157 V CA 0.052 62.246 62.300 -0.177 0.000 1.044 157 V CB 0.076 31.880 31.823 -0.032 0.000 0.880 157 V HN 0.784 nan 8.190 nan 0.000 0.443 158 G N -0.267 108.227 108.800 -0.511 0.000 2.576 158 G HA2 0.646 4.607 3.960 0.000 0.000 0.290 158 G HA3 0.646 4.607 3.960 0.000 0.000 0.290 158 G C -2.019 172.650 174.900 -0.385 0.000 1.442 158 G CA -0.263 44.694 45.100 -0.238 0.000 0.792 158 G HN 0.318 nan 8.290 nan 0.000 0.491 159 E N -0.594 119.556 120.200 -0.083 0.000 2.363 159 E HA 0.501 4.851 4.350 0.000 0.000 0.281 159 E C -1.585 175.028 176.600 0.021 0.000 0.953 159 E CA -0.715 55.653 56.400 -0.054 0.000 0.778 159 E CB 2.270 32.010 29.700 0.068 0.000 1.220 159 E HN 0.438 nan 8.360 nan 0.000 0.431 160 I N 2.993 123.564 120.570 0.001 0.000 2.406 160 I HA 0.417 4.587 4.170 0.000 0.000 0.290 160 I C -0.487 175.641 176.117 0.019 0.000 0.999 160 I CA -0.489 60.815 61.300 0.007 0.000 1.124 160 I CB 1.829 39.816 38.000 -0.022 0.000 1.289 160 I HN 0.510 nan 8.210 nan 0.000 0.441 161 S N 5.613 121.327 115.700 0.025 0.000 2.564 161 S HA 0.672 5.142 4.470 0.000 0.000 0.274 161 S C -3.058 171.559 174.600 0.029 0.000 1.124 161 S CA -1.678 56.547 58.200 0.041 0.000 0.869 161 S CB 2.222 65.465 63.200 0.071 0.000 1.105 161 S HN 0.159 nan 8.310 nan 0.000 0.472 162 P HA 0.250 nan 4.420 nan 0.000 0.268 162 P C -0.792 176.551 177.300 0.071 0.000 1.205 162 P CA -0.310 62.845 63.100 0.091 0.000 0.771 162 P CB 0.243 32.044 31.700 0.168 0.000 0.858 163 L N 6.003 127.264 121.223 0.064 0.000 2.360 163 L HA 0.144 4.484 4.340 0.000 0.000 0.276 163 L C -0.728 176.170 176.870 0.047 0.000 1.121 163 L CA -1.234 53.634 54.840 0.047 0.000 0.845 163 L CB 0.474 42.555 42.059 0.037 0.000 1.143 163 L HN 0.398 nan 8.230 nan 0.000 0.452 164 P HA -0.179 nan 4.420 nan 0.000 0.217 164 P C 1.659 178.974 177.300 0.026 0.000 1.150 164 P CA 0.996 64.116 63.100 0.033 0.000 0.832 164 P CB 0.310 32.027 31.700 0.028 0.000 0.787 165 S N -1.008 114.705 115.700 0.022 0.000 2.378 165 S HA -0.123 4.347 4.470 0.000 0.000 0.229 165 S C 1.037 175.648 174.600 0.018 0.000 1.052 165 S CA 1.021 59.231 58.200 0.018 0.000 1.084 165 S CB -0.462 62.747 63.200 0.015 0.000 0.950 165 S HN -0.068 nan 8.310 nan 0.000 0.440 166 L N 1.173 122.411 121.223 0.025 0.000 2.313 166 L HA 0.580 4.920 4.340 0.000 0.000 0.268 166 L C -1.813 175.072 176.870 0.025 0.000 1.010 166 L CA -1.880 52.975 54.840 0.025 0.000 0.814 166 L CB 0.595 42.673 42.059 0.031 0.000 1.304 166 L HN 0.209 nan 8.230 nan 0.000 0.441 167 P HA 0.256 nan 4.420 nan 0.000 0.277 167 P C 0.032 177.342 177.300 0.018 0.000 1.276 167 P CA -0.302 62.803 63.100 0.009 0.000 0.788 167 P CB 0.501 32.204 31.700 0.004 0.000 1.114 168 G N -0.938 107.854 108.800 -0.013 0.000 2.735 168 G HA2 0.364 4.324 3.960 0.000 0.000 0.192 168 G HA3 0.364 4.324 3.960 0.000 0.000 0.192 168 G C -0.146 174.771 174.900 0.029 0.000 1.547 168 G CA -0.229 44.844 45.100 -0.045 0.000 1.080 168 G HN 0.922 nan 8.290 nan 0.000 0.569 169 H N -2.631 116.451 119.070 0.020 0.000 2.990 169 H HA 0.600 5.156 4.556 0.000 0.000 0.343 169 H C -0.913 174.430 175.328 0.025 0.000 1.270 169 H CA -0.195 55.866 56.048 0.021 0.000 1.118 169 H CB 1.100 30.876 29.762 0.023 0.000 1.861 169 H HN 0.709 nan 8.280 nan 0.000 0.544 170 T N -2.791 111.891 114.554 0.214 0.000 2.948 170 T HA 0.531 4.881 4.350 0.000 0.000 0.285 170 T C 1.508 176.342 174.700 0.224 0.000 1.019 170 T CA -0.226 61.969 62.100 0.158 0.000 1.013 170 T CB 1.621 70.547 68.868 0.096 0.000 1.117 170 T HN 0.787 nan 8.240 nan 0.000 0.533 171 A N 0.442 123.357 122.820 0.158 0.000 1.958 171 A HA -0.157 4.164 4.320 0.000 0.000 0.221 171 A C 2.248 179.873 177.584 0.069 0.000 1.178 171 A CA 1.794 53.901 52.037 0.116 0.000 0.642 171 A CB -1.010 18.051 19.000 0.101 0.000 0.816 171 A HN 0.926 nan 8.150 nan 0.000 0.453 172 E N -0.274 119.964 120.200 0.063 0.000 2.106 172 E HA -0.159 4.191 4.350 0.000 0.000 0.192 172 E C 1.355 177.968 176.600 0.021 0.000 0.984 172 E CA 1.145 57.566 56.400 0.036 0.000 0.806 172 E CB -0.278 29.443 29.700 0.036 0.000 0.750 172 E HN 0.596 nan 8.360 nan 0.000 0.458 173 D N 0.359 120.779 120.400 0.032 0.000 2.144 173 D HA -0.117 4.523 4.640 0.000 0.000 0.199 173 D C 2.084 178.356 176.300 -0.047 0.000 0.984 173 D CA 0.623 54.624 54.000 0.001 0.000 0.834 173 D CB -0.029 40.783 40.800 0.020 0.000 0.955 173 D HN 0.035 nan 8.370 nan 0.000 0.465 174 V N 0.938 120.820 119.914 -0.054 0.000 2.270 174 V HA -0.225 3.895 4.120 0.000 0.000 0.245 174 V C 2.345 178.398 176.094 -0.068 0.000 1.043 174 V CA 1.563 63.804 62.300 -0.098 0.000 1.014 174 V CB -0.307 31.465 31.823 -0.086 0.000 0.645 174 V HN 0.093 nan 8.190 nan 0.000 0.447 175 K N 0.346 120.721 120.400 -0.041 0.000 2.097 175 K HA -0.155 4.165 4.320 0.000 0.000 0.206 175 K C 1.999 178.581 176.600 -0.029 0.000 1.049 175 K CA 1.637 57.903 56.287 -0.036 0.000 0.933 175 K CB -0.246 32.244 32.500 -0.017 0.000 0.717 175 K HN 0.435 nan 8.250 nan 0.000 0.442 176 N N 0.603 119.288 118.700 -0.024 0.000 2.171 176 N HA -0.097 4.643 4.740 0.000 0.000 0.184 176 N C 1.701 177.195 175.510 -0.026 0.000 1.021 176 N CA 1.301 54.340 53.050 -0.020 0.000 0.854 176 N CB -0.376 38.103 38.487 -0.014 0.000 0.994 176 N HN 0.161 nan 8.380 nan 0.000 0.426 177 A N 1.029 123.826 122.820 -0.038 0.000 1.908 177 A HA -0.099 4.221 4.320 0.000 0.000 0.218 177 A C 2.496 180.060 177.584 -0.033 0.000 1.181 177 A CA 1.397 53.410 52.037 -0.039 0.000 0.627 177 A CB -0.845 18.120 19.000 -0.059 0.000 0.818 177 A HN 0.099 nan 8.150 nan 0.000 0.445 178 V N -0.044 119.847 119.914 -0.039 0.000 2.287 178 V HA -0.213 3.908 4.120 0.000 0.000 0.248 178 V C 2.841 178.925 176.094 -0.017 0.000 1.053 178 V CA 2.049 64.331 62.300 -0.031 0.000 1.027 178 V CB -1.568 30.229 31.823 -0.043 0.000 0.646 178 V HN 0.616 nan 8.190 nan 0.000 0.447 179 G N -0.336 108.455 108.800 -0.016 0.000 2.440 179 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 179 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 179 G C 1.686 176.585 174.900 -0.003 0.000 1.154 179 G CA 1.235 46.331 45.100 -0.007 0.000 0.767 179 G HN 0.379 nan 8.290 nan 0.000 0.552 180 V N 0.531 120.440 119.914 -0.009 0.000 2.407 180 V HA -0.124 3.996 4.120 0.000 0.000 0.248 180 V C 2.666 178.760 176.094 -0.001 0.000 1.055 180 V CA 1.718 64.013 62.300 -0.009 0.000 1.049 180 V CB -0.263 31.551 31.823 -0.015 0.000 0.662 180 V HN 0.378 nan 8.190 nan 0.000 0.455 181 L N -0.350 120.873 121.223 -0.000 0.000 2.072 181 L HA -0.015 4.325 4.340 0.000 0.000 0.205 181 L C 2.134 179.016 176.870 0.019 0.000 1.079 181 L CA 1.681 56.526 54.840 0.008 0.000 0.752 181 L CB -0.417 41.643 42.059 0.001 0.000 0.906 181 L HN 0.187 nan 8.230 nan 0.000 0.436 182 I N -0.193 120.387 120.570 0.016 0.000 2.208 182 I HA -0.260 3.911 4.170 0.000 0.000 0.245 182 I C 2.405 178.548 176.117 0.042 0.000 1.097 182 I CA 1.420 62.735 61.300 0.024 0.000 1.363 182 I CB -1.024 36.986 38.000 0.017 0.000 1.051 182 I HN 0.467 nan 8.210 nan 0.000 0.413 183 G N 0.287 109.112 108.800 0.041 0.000 2.404 183 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 183 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 183 G C 1.706 176.661 174.900 0.092 0.000 1.174 183 G CA 0.770 45.906 45.100 0.060 0.000 0.780 183 G HN 0.490 nan 8.290 nan 0.000 0.537 184 G N 0.849 109.687 108.800 0.064 0.000 2.418 184 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 184 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 184 G C 1.805 176.787 174.900 0.136 0.000 1.158 184 G CA 0.747 45.895 45.100 0.080 0.000 0.771 184 G HN 0.418 nan 8.290 nan 0.000 0.545 185 L N 0.028 121.310 121.223 0.097 0.000 2.109 185 L HA 0.019 4.359 4.340 0.000 0.000 0.207 185 L C 2.806 179.735 176.870 0.099 0.000 1.086 185 L CA 0.938 55.832 54.840 0.090 0.000 0.760 185 L CB -0.359 41.732 42.059 0.054 0.000 0.910 185 L HN 0.277 nan 8.230 nan 0.000 0.437 186 E N -0.525 119.736 120.200 0.103 0.000 2.204 186 E HA -0.255 4.095 4.350 0.000 0.000 0.194 186 E C 1.899 178.577 176.600 0.130 0.000 0.989 186 E CA 0.903 57.358 56.400 0.092 0.000 0.824 186 E CB -0.188 29.560 29.700 0.079 0.000 0.756 186 E HN 0.579 nan 8.360 nan 0.000 0.477 187 W N 1.753 123.056 121.300 0.004 0.000 2.392 187 W HA -0.113 4.546 4.660 -0.000 0.000 0.279 187 W C 0.380 176.902 176.519 0.006 0.000 1.225 187 W CA 0.879 58.227 57.345 0.005 0.000 1.233 187 W CB 0.142 29.605 29.460 0.005 0.000 1.122 187 W HN -0.004 nan 8.180 nan 0.000 0.561 188 N N 1.154 119.880 118.700 0.043 0.000 2.328 188 N HA 0.014 4.754 4.740 0.000 0.000 0.247 188 N C -0.423 175.058 175.510 -0.048 0.000 1.165 188 N CA 0.437 53.460 53.050 -0.045 0.000 0.873 188 N CB -0.339 38.188 38.487 0.068 0.000 1.125 188 N HN 0.068 nan 8.380 nan 0.000 0.513 189 D N -0.585 119.779 120.400 -0.060 0.000 3.076 189 D HA -0.159 4.481 4.640 0.000 0.000 0.218 189 D C -0.609 175.680 176.300 -0.018 0.000 1.156 189 D CA 0.651 54.620 54.000 -0.053 0.000 0.921 189 D CB -1.063 39.691 40.800 -0.076 0.000 1.113 189 D HN 0.365 nan 8.370 nan 0.000 0.418 190 N N 0.850 119.553 118.700 0.005 0.000 2.530 190 N HA 0.136 4.876 4.740 0.000 0.000 0.273 190 N C 0.063 175.582 175.510 0.014 0.000 1.173 190 N CA 0.512 53.571 53.050 0.014 0.000 0.967 190 N CB 0.845 39.348 38.487 0.026 0.000 1.109 190 N HN -0.066 nan 8.380 nan 0.000 0.453 191 T N 1.175 115.737 114.554 0.012 0.000 2.744 191 T HA 0.303 4.653 4.350 0.000 0.000 0.291 191 T C 0.165 174.875 174.700 0.018 0.000 0.957 191 T CA -0.503 61.605 62.100 0.012 0.000 1.002 191 T CB 0.720 69.592 68.868 0.008 0.000 0.919 191 T HN 0.076 nan 8.240 nan 0.000 0.468 192 V N 4.999 124.924 119.914 0.019 0.000 2.357 192 V HA 0.493 4.613 4.120 0.000 0.000 0.284 192 V C 0.347 176.452 176.094 0.019 0.000 1.018 192 V CA -0.870 61.443 62.300 0.022 0.000 0.841 192 V CB 1.289 33.126 31.823 0.024 0.000 0.991 192 V HN 0.687 nan 8.190 nan 0.000 0.437 193 R N 2.777 123.291 120.500 0.022 0.000 2.668 193 R HA 0.814 5.155 4.340 0.000 0.000 0.279 193 R C -0.640 175.675 176.300 0.026 0.000 0.976 193 R CA -0.527 55.585 56.100 0.020 0.000 0.978 193 R CB 2.082 32.393 30.300 0.018 0.000 1.133 193 R HN 0.679 nan 8.270 nan 0.000 0.484 194 V N 0.306 120.233 119.914 0.022 0.000 2.850 194 V HA 0.566 4.686 4.120 0.000 0.000 0.315 194 V C 0.189 176.304 176.094 0.035 0.000 1.064 194 V CA -0.826 61.491 62.300 0.029 0.000 0.979 194 V CB 1.658 33.491 31.823 0.018 0.000 1.039 194 V HN 0.974 nan 8.190 nan 0.000 0.452 195 S N 1.593 117.325 115.700 0.053 0.000 2.572 195 S HA 0.103 4.573 4.470 0.000 0.000 0.267 195 S C 0.831 175.471 174.600 0.066 0.000 1.361 195 S CA 0.591 58.827 58.200 0.060 0.000 1.009 195 S CB 0.166 63.424 63.200 0.096 0.000 0.888 195 S HN 0.886 nan 8.310 nan 0.000 0.553 196 E N 0.924 121.160 120.200 0.059 0.000 2.051 196 E HA -0.149 4.201 4.350 0.000 0.000 0.192 196 E C 2.319 178.984 176.600 0.109 0.000 0.991 196 E CA 1.574 58.006 56.400 0.054 0.000 0.799 196 E CB -0.985 28.735 29.700 0.033 0.000 0.748 196 E HN 0.981 nan 8.360 nan 0.000 0.449 197 T N 1.057 115.728 114.554 0.194 0.000 2.665 197 T HA -0.204 4.146 4.350 0.000 0.000 0.268 197 T C 2.122 177.136 174.700 0.523 0.000 1.035 197 T CA 1.112 63.461 62.100 0.414 0.000 1.151 197 T CB -0.658 68.451 68.868 0.400 0.000 0.862 197 T HN 0.039 nan 8.240 nan 0.000 0.438 198 L N 0.932 122.348 121.223 0.321 0.000 1.989 198 L HA -0.176 4.164 4.340 0.000 0.000 0.211 198 L C 3.374 180.274 176.870 0.049 0.000 1.071 198 L CA 1.818 56.715 54.840 0.095 0.000 0.749 198 L CB -0.734 41.338 42.059 0.021 0.000 0.890 198 L HN 0.340 nan 8.230 nan 0.000 0.431 199 Q N -0.388 119.433 119.800 0.036 0.000 2.029 199 Q HA -0.334 4.006 4.340 0.000 0.000 0.209 199 Q C 2.352 178.318 176.000 -0.058 0.000 0.999 199 Q CA 2.156 57.952 55.803 -0.011 0.000 0.857 199 Q CB -0.412 28.317 28.738 -0.016 0.000 0.926 199 Q HN 0.418 nan 8.270 nan 0.000 0.415 200 R N -0.403 120.030 120.500 -0.113 0.000 2.096 200 R HA -0.167 4.173 4.340 0.000 0.000 0.240 200 R C 1.841 177.855 176.300 -0.477 0.000 1.139 200 R CA 1.916 57.791 56.100 -0.375 0.000 0.952 200 R CB -0.055 29.878 30.300 -0.612 0.000 0.854 200 R HN 0.204 nan 8.270 nan 0.000 0.436 201 F N -1.226 118.774 119.950 0.082 0.000 2.694 201 F HA 0.399 4.926 4.527 0.000 0.000 0.292 201 F C 0.852 176.643 175.800 -0.015 0.000 1.121 201 F CA -0.050 57.997 58.000 0.077 0.000 1.352 201 F CB 0.331 39.457 39.000 0.210 0.000 1.107 201 F HN 0.038 nan 8.300 nan 0.000 0.597 202 A N 0.000 122.859 122.820 0.065 0.000 2.254 202 A HA 0.000 4.320 4.320 0.000 0.000 0.244 202 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 202 A CB 0.000 18.880 19.000 -0.201 0.000 0.831 202 A HN 0.000 nan 8.150 nan 0.000 0.486