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 3e31_1_A DATA FIRST_RESID 33 DATA SEQUENCE QTPHYLWIGC SDSRAPAEKL TNLEPGELFV HRNVANQVIH TDFNCLSVVQ DATA SEQUENCE YAVDVLKIEH IIICGHTNCG GIHAAMADKD LGLINNWLLH IRDIWFKHGH DATA SEQUENCE LLGKLSPEKR ADMLTKINVA EQVYNLGRTS IVKSAWERGQ KLSLHGWVYD DATA SEQUENCE VNDGFLVDQG VMATSRETLE ISYRNAIARL SIL 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 33 Q HA 0.000 nan 4.340 nan 0.000 0.214 33 Q C 0.000 176.065 176.000 0.109 0.000 1.003 33 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 33 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 34 T N 0.666 115.296 114.554 0.126 0.000 0.542 34 T HA 0.037 4.396 4.350 0.014 0.000 0.774 34 T C -3.005 171.852 174.700 0.261 0.000 0.992 34 T CA -0.087 62.111 62.100 0.163 0.000 4.076 34 T CB -0.351 68.603 68.868 0.145 0.000 2.302 34 T HN 0.278 nan 8.240 nan 0.000 0.398 35 P HA 0.531 nan 4.420 nan 0.000 0.282 35 P C 0.107 177.608 177.300 0.336 0.000 1.259 35 P CA -0.318 62.967 63.100 0.309 0.000 0.826 35 P CB 0.657 32.514 31.700 0.262 0.000 1.064 36 H N -0.490 118.695 119.070 0.192 0.000 3.233 36 H HA 0.214 4.778 4.556 0.014 0.000 0.263 36 H C -0.586 174.628 175.328 -0.190 0.000 1.168 36 H CA 0.227 56.276 56.048 0.002 0.000 1.159 36 H CB 0.612 30.360 29.762 -0.023 0.000 1.593 36 H HN 0.416 nan 8.280 nan 0.000 0.580 37 Y N 1.315 121.787 120.300 0.287 0.000 2.344 37 Y HA 0.155 4.713 4.550 0.013 0.000 0.328 37 Y C -0.794 175.293 175.900 0.311 0.000 1.067 37 Y CA -0.976 57.298 58.100 0.290 0.000 1.247 37 Y CB 1.502 40.099 38.460 0.229 0.000 1.113 37 Y HN -0.029 nan 8.280 nan 0.000 0.465 38 L N 4.831 126.292 121.223 0.397 0.000 2.319 38 L HA 0.309 4.657 4.340 0.014 0.000 0.280 38 L C -0.810 176.310 176.870 0.417 0.000 1.099 38 L CA -0.468 54.628 54.840 0.427 0.000 0.828 38 L CB 0.283 42.552 42.059 0.351 0.000 1.150 38 L HN 0.742 nan 8.230 nan 0.000 0.442 39 W N 8.038 129.478 121.300 0.234 0.000 2.529 39 W HA 0.475 5.143 4.660 0.013 0.000 0.321 39 W C -1.381 175.237 176.519 0.167 0.000 1.047 39 W CA -0.958 56.494 57.345 0.179 0.000 1.216 39 W CB 1.530 31.085 29.460 0.159 0.000 1.357 39 W HN 0.415 nan 8.180 nan 0.000 0.489 40 I N 6.759 127.268 120.570 -0.102 0.000 2.502 40 I HA 0.270 4.448 4.170 0.014 0.000 0.276 40 I C 0.741 176.838 176.117 -0.033 0.000 1.057 40 I CA -0.330 61.006 61.300 0.061 0.000 1.163 40 I CB 0.630 38.673 38.000 0.072 0.000 1.288 40 I HN 0.402 nan 8.210 nan 0.000 0.479 41 G N 3.433 112.373 108.800 0.233 0.000 2.613 41 G HA2 0.377 4.345 3.960 0.014 0.000 0.303 41 G HA3 0.377 4.345 3.960 0.014 0.000 0.303 41 G C -0.912 174.122 174.900 0.224 0.000 1.312 41 G CA -0.427 44.874 45.100 0.335 0.000 1.036 41 G HN 0.538 nan 8.290 nan 0.000 0.513 42 C N -0.229 119.232 119.300 0.268 0.000 2.388 42 C HA 0.519 4.987 4.460 0.014 0.000 0.362 42 C C 2.196 177.268 174.990 0.136 0.000 1.266 42 C CA -0.213 58.939 59.018 0.224 0.000 2.028 42 C CB 0.542 28.511 27.740 0.381 0.000 2.440 42 C HN 0.689 nan 8.230 nan 0.000 0.547 43 S N 2.322 118.061 115.700 0.066 0.000 2.440 43 S HA -0.131 4.347 4.470 0.014 0.000 0.240 43 S C 0.864 175.484 174.600 0.032 0.000 1.014 43 S CA 1.241 59.447 58.200 0.010 0.000 0.980 43 S CB -0.401 62.775 63.200 -0.041 0.000 0.775 43 S HN 0.840 nan 8.310 nan 0.000 0.499 44 D N 2.452 122.909 120.400 0.096 0.000 2.892 44 D HA 0.027 4.675 4.640 0.014 0.000 0.229 44 D C 0.731 177.019 176.300 -0.020 0.000 1.124 44 D CA 0.385 54.434 54.000 0.081 0.000 1.060 44 D CB -0.842 40.096 40.800 0.230 0.000 1.182 44 D HN 0.470 nan 8.370 nan 0.000 0.439 45 S N -0.890 114.794 115.700 -0.025 0.000 3.256 45 S HA -0.326 4.152 4.470 0.014 0.000 0.386 45 S C 0.643 175.184 174.600 -0.098 0.000 1.056 45 S CA 0.910 59.078 58.200 -0.052 0.000 1.087 45 S CB -0.958 62.218 63.200 -0.040 0.000 0.890 45 S HN 0.322 nan 8.310 nan 0.000 0.496 46 R N 0.418 120.836 120.500 -0.138 0.000 2.902 46 R HA 0.780 5.128 4.340 0.014 0.000 0.258 46 R C 0.538 176.791 176.300 -0.078 0.000 1.071 46 R CA -0.212 55.751 56.100 -0.227 0.000 1.024 46 R CB 0.744 30.616 30.300 -0.714 0.000 1.184 46 R HN 1.297 nan 8.270 nan 0.000 0.492 47 A N 1.206 123.980 122.820 -0.077 0.000 2.466 47 A HA -0.105 4.223 4.320 0.014 0.000 0.295 47 A C -2.023 175.477 177.584 -0.141 0.000 1.465 47 A CA 0.215 52.268 52.037 0.028 0.000 0.744 47 A CB -1.732 17.609 19.000 0.568 0.000 1.098 47 A HN 0.438 nan 8.150 nan 0.000 0.402 48 P HA 0.278 nan 4.420 nan 0.000 0.257 48 P C 1.278 178.348 177.300 -0.384 0.000 1.269 48 P CA 0.839 63.795 63.100 -0.240 0.000 1.122 48 P CB 0.258 31.842 31.700 -0.193 0.000 1.285 49 A N 4.899 127.368 122.820 -0.584 0.000 1.885 49 A HA -0.245 4.084 4.320 0.014 0.000 0.215 49 A C 0.621 177.871 177.584 -0.557 0.000 1.255 49 A CA 1.062 52.492 52.037 -1.011 0.000 0.692 49 A CB -1.502 16.842 19.000 -1.093 0.000 0.842 49 A HN 0.574 nan 8.150 nan 0.000 0.465 50 E N -0.384 119.603 120.200 -0.356 0.000 3.495 50 E HA -0.061 4.297 4.350 0.014 0.000 0.272 50 E C 0.410 176.879 176.600 -0.218 0.000 0.845 50 E CA 0.834 57.102 56.400 -0.220 0.000 0.974 50 E CB -0.092 29.514 29.700 -0.157 0.000 0.919 50 E HN 0.650 nan 8.360 nan 0.000 0.556 51 K N 1.649 121.948 120.400 -0.169 0.000 4.099 51 K HA -0.295 4.034 4.320 0.014 0.000 0.439 51 K C 0.907 177.421 176.600 -0.143 0.000 0.387 51 K CA 1.370 57.571 56.287 -0.142 0.000 1.916 51 K CB -1.354 31.064 32.500 -0.136 0.000 0.702 51 K HN 0.505 nan 8.250 nan 0.000 0.499 52 L N 1.248 122.349 121.223 -0.203 0.000 2.240 52 L HA -0.058 4.290 4.340 0.014 0.000 0.211 52 L C 2.486 179.360 176.870 0.006 0.000 1.106 52 L CA 1.798 56.573 54.840 -0.109 0.000 0.793 52 L CB -0.300 41.676 42.059 -0.138 0.000 0.927 52 L HN 0.736 nan 8.230 nan 0.000 0.446 53 T N -3.939 110.544 114.554 -0.118 0.000 2.914 53 T HA 0.011 4.370 4.350 0.014 0.000 0.240 53 T C 0.700 175.351 174.700 -0.082 0.000 1.025 53 T CA 0.229 62.276 62.100 -0.088 0.000 1.198 53 T CB -0.118 68.664 68.868 -0.143 0.000 0.892 53 T HN 0.189 nan 8.240 nan 0.000 0.417 54 N N 2.521 121.159 118.700 -0.104 0.000 2.573 54 N HA -0.055 4.693 4.740 0.014 0.000 0.275 54 N C -1.132 174.318 175.510 -0.101 0.000 1.208 54 N CA 0.745 53.742 53.050 -0.088 0.000 0.688 54 N CB -1.580 36.868 38.487 -0.064 0.000 0.882 54 N HN 0.796 nan 8.380 nan 0.000 0.548 55 L N -1.232 119.918 121.223 -0.122 0.000 2.422 55 L HA 0.586 4.935 4.340 0.014 0.000 0.264 55 L C 0.490 177.295 176.870 -0.108 0.000 0.984 55 L CA -1.001 53.753 54.840 -0.143 0.000 0.819 55 L CB 1.100 43.010 42.059 -0.248 0.000 1.330 55 L HN 0.469 nan 8.230 nan 0.000 0.410 56 E N 0.571 120.720 120.200 -0.085 0.000 0.806 56 E HA -0.184 4.175 4.350 0.014 0.000 0.314 56 E C -2.032 174.550 176.600 -0.030 0.000 0.808 56 E CA -0.292 56.077 56.400 -0.052 0.000 1.138 56 E CB -1.218 28.453 29.700 -0.049 0.000 0.665 56 E HN 0.558 nan 8.360 nan 0.000 0.327 57 P HA 0.051 nan 4.420 nan 0.000 0.262 57 P C 1.020 178.330 177.300 0.017 0.000 1.199 57 P CA 1.233 64.326 63.100 -0.010 0.000 0.763 57 P CB 0.920 32.610 31.700 -0.017 0.000 0.790 58 G N 2.820 111.645 108.800 0.042 0.000 2.284 58 G HA2 -0.177 3.791 3.960 0.014 0.000 0.201 58 G HA3 -0.177 3.791 3.960 0.014 0.000 0.201 58 G C 0.124 175.096 174.900 0.120 0.000 0.998 58 G CA -0.465 44.678 45.100 0.073 0.000 0.651 58 G HN 0.539 nan 8.290 nan 0.000 0.489 59 E N 0.414 120.686 120.200 0.121 0.000 2.597 59 E HA 0.592 4.950 4.350 0.014 0.000 0.235 59 E C -0.820 175.926 176.600 0.243 0.000 1.155 59 E CA -0.150 56.374 56.400 0.206 0.000 1.199 59 E CB 0.625 30.444 29.700 0.199 0.000 1.409 59 E HN 0.327 nan 8.360 nan 0.000 0.453 60 L N 2.665 124.040 121.223 0.252 0.000 2.727 60 L HA 0.264 4.612 4.340 0.014 0.000 0.255 60 L C -1.255 175.815 176.870 0.333 0.000 0.983 60 L CA -0.637 54.370 54.840 0.279 0.000 0.945 60 L CB 0.849 42.993 42.059 0.142 0.000 1.242 60 L HN 0.217 nan 8.230 nan 0.000 0.449 61 F N 4.031 124.105 119.950 0.206 0.000 2.484 61 F HA 0.464 5.000 4.527 0.015 0.000 0.360 61 F C -0.077 175.854 175.800 0.218 0.000 1.101 61 F CA 0.256 58.368 58.000 0.187 0.000 1.251 61 F CB 1.149 40.267 39.000 0.196 0.000 1.132 61 F HN 0.046 nan 8.300 nan 0.000 0.570 62 V N 4.962 124.904 119.914 0.047 0.000 2.735 62 V HA 0.345 4.473 4.120 0.014 0.000 0.310 62 V C -1.249 174.874 176.094 0.048 0.000 1.061 62 V CA -0.858 61.520 62.300 0.130 0.000 0.913 62 V CB 1.996 33.874 31.823 0.091 0.000 1.005 62 V HN 0.786 nan 8.190 nan 0.000 0.428 63 H N 3.556 122.666 119.070 0.065 0.000 2.771 63 H HA 0.763 5.327 4.556 0.013 0.000 0.361 63 H C -0.790 174.603 175.328 0.108 0.000 1.108 63 H CA -0.591 55.474 56.048 0.029 0.000 1.201 63 H CB 1.626 31.398 29.762 0.017 0.000 1.681 63 H HN 0.585 nan 8.280 nan 0.000 0.534 64 R N 2.807 123.007 120.500 -0.500 0.000 2.686 64 R HA 0.391 4.739 4.340 0.014 0.000 0.283 64 R C -1.288 174.712 176.300 -0.500 0.000 0.978 64 R CA -0.993 54.914 56.100 -0.322 0.000 0.897 64 R CB 1.490 31.728 30.300 -0.103 0.000 1.192 64 R HN 0.961 nan 8.270 nan 0.000 0.457 65 N N -1.054 117.516 118.700 -0.216 0.000 2.823 65 N HA 0.152 4.900 4.740 0.014 0.000 0.251 65 N C -1.307 174.220 175.510 0.028 0.000 1.392 65 N CA -0.879 52.092 53.050 -0.131 0.000 0.864 65 N CB 1.007 39.490 38.487 -0.007 0.000 1.481 65 N HN 0.102 nan 8.380 nan 0.000 0.508 66 V N 0.822 120.721 119.914 -0.025 0.000 2.584 66 V HA 0.283 4.411 4.120 0.014 0.000 0.303 66 V C 1.353 177.646 176.094 0.331 0.000 1.035 66 V CA 1.101 63.466 62.300 0.108 0.000 1.172 66 V CB -0.355 31.470 31.823 0.004 0.000 0.896 66 V HN 1.267 nan 8.190 nan 0.000 0.486 67 A N 5.252 128.197 122.820 0.210 0.000 2.816 67 A HA -0.239 4.090 4.320 0.014 0.000 0.270 67 A C 0.973 178.651 177.584 0.158 0.000 1.413 67 A CA 0.890 53.018 52.037 0.151 0.000 0.866 67 A CB -2.124 16.962 19.000 0.145 0.000 1.032 67 A HN 2.169 nan 8.150 nan 0.000 0.642 68 N N -1.650 117.164 118.700 0.190 0.000 2.650 68 N HA -0.231 4.518 4.740 0.014 0.000 0.272 68 N C -0.355 175.246 175.510 0.152 0.000 1.058 68 N CA 1.617 54.768 53.050 0.168 0.000 0.765 68 N CB -1.381 37.183 38.487 0.129 0.000 0.902 68 N HN 0.884 nan 8.380 nan 0.000 0.551 69 Q N -0.008 119.925 119.800 0.223 0.000 2.214 69 Q HA 0.567 4.916 4.340 0.014 0.000 0.251 69 Q C -0.210 175.831 176.000 0.068 0.000 0.936 69 Q CA -0.874 54.983 55.803 0.090 0.000 0.894 69 Q CB 2.269 30.980 28.738 -0.045 0.000 1.252 69 Q HN 0.281 nan 8.270 nan 0.000 0.448 70 V N 3.944 123.821 119.914 -0.062 0.000 2.289 70 V HA 0.315 4.444 4.120 0.014 0.000 0.272 70 V C -0.275 175.659 176.094 -0.268 0.000 1.026 70 V CA -0.321 61.918 62.300 -0.102 0.000 0.807 70 V CB 0.609 32.386 31.823 -0.076 0.000 1.044 70 V HN 0.625 nan 8.190 nan 0.000 0.443 71 I N 3.816 124.182 120.570 -0.340 0.000 2.428 71 I HA 0.295 4.474 4.170 0.014 0.000 0.289 71 I C 1.670 177.553 176.117 -0.389 0.000 1.019 71 I CA -0.483 60.487 61.300 -0.550 0.000 1.351 71 I CB 1.071 38.672 38.000 -0.664 0.000 1.412 71 I HN 0.587 nan 8.210 nan 0.000 0.513 72 H N 2.988 121.901 119.070 -0.262 0.000 2.390 72 H HA -0.131 4.434 4.556 0.014 0.000 0.298 72 H C 1.588 176.791 175.328 -0.208 0.000 1.106 72 H CA 2.006 57.931 56.048 -0.206 0.000 1.297 72 H CB -0.432 29.228 29.762 -0.170 0.000 1.375 72 H HN 0.656 nan 8.280 nan 0.000 0.509 73 T N -1.487 113.006 114.554 -0.102 0.000 3.248 73 T HA 0.115 4.473 4.350 0.014 0.000 0.271 73 T C 0.008 174.630 174.700 -0.130 0.000 1.005 73 T CA -0.503 61.521 62.100 -0.127 0.000 0.902 73 T CB -0.092 68.748 68.868 -0.047 0.000 1.102 73 T HN -0.027 nan 8.240 nan 0.000 0.548 74 D N 0.526 120.849 120.400 -0.128 0.000 2.428 74 D HA 0.338 4.987 4.640 0.014 0.000 0.221 74 D C 0.513 176.795 176.300 -0.030 0.000 1.123 74 D CA -1.276 52.723 54.000 -0.001 0.000 0.869 74 D CB -0.055 40.801 40.800 0.093 0.000 1.032 74 D HN 0.145 nan 8.370 nan 0.000 0.506 75 F N 2.432 122.410 119.950 0.045 0.000 2.091 75 F HA -0.240 4.294 4.527 0.012 0.000 0.299 75 F C 2.417 178.225 175.800 0.013 0.000 1.103 75 F CA 1.088 59.104 58.000 0.026 0.000 1.228 75 F CB -0.337 38.680 39.000 0.029 0.000 0.984 75 F HN 0.447 nan 8.300 nan 0.000 0.477 76 N N 0.248 119.083 118.700 0.226 0.000 2.027 76 N HA -0.284 4.464 4.740 0.014 0.000 0.200 76 N C 2.175 177.666 175.510 -0.032 0.000 1.042 76 N CA 2.135 55.255 53.050 0.116 0.000 0.871 76 N CB -0.971 37.605 38.487 0.148 0.000 1.063 76 N HN 0.402 nan 8.380 nan 0.000 0.438 77 C N 0.974 120.219 119.300 -0.091 0.000 2.496 77 C HA 0.058 4.526 4.460 0.014 0.000 0.281 77 C C 3.040 177.937 174.990 -0.156 0.000 1.250 77 C CA 0.341 59.170 59.018 -0.315 0.000 1.717 77 C CB -1.357 26.300 27.740 -0.139 0.000 2.082 77 C HN 0.536 nan 8.230 nan 0.000 0.472 78 L N 0.769 121.941 121.223 -0.086 0.000 2.089 78 L HA -0.205 4.143 4.340 0.014 0.000 0.213 78 L C 2.743 179.610 176.870 -0.005 0.000 1.079 78 L CA 1.962 56.758 54.840 -0.074 0.000 0.758 78 L CB -0.924 41.052 42.059 -0.138 0.000 0.891 78 L HN 0.427 nan 8.230 nan 0.000 0.433 79 S N -0.599 115.131 115.700 0.050 0.000 2.368 79 S HA -0.143 4.335 4.470 0.014 0.000 0.225 79 S C 2.009 176.692 174.600 0.138 0.000 1.030 79 S CA 1.253 59.524 58.200 0.118 0.000 0.999 79 S CB -0.129 63.158 63.200 0.144 0.000 0.844 79 S HN 0.181 nan 8.310 nan 0.000 0.459 80 V N 1.205 121.163 119.914 0.074 0.000 2.237 80 V HA -0.149 3.979 4.120 0.014 0.000 0.245 80 V C 2.327 178.573 176.094 0.253 0.000 1.046 80 V CA 1.542 63.951 62.300 0.183 0.000 1.007 80 V CB -0.839 30.972 31.823 -0.021 0.000 0.638 80 V HN 0.322 nan 8.190 nan 0.000 0.445 81 V N -0.405 119.564 119.914 0.091 0.000 2.278 81 V HA -0.364 3.764 4.120 0.014 0.000 0.251 81 V C 2.619 178.737 176.094 0.040 0.000 1.062 81 V CA 2.229 64.562 62.300 0.054 0.000 1.038 81 V CB -0.644 31.161 31.823 -0.031 0.000 0.646 81 V HN 0.582 nan 8.190 nan 0.000 0.447 82 Q N -1.440 118.389 119.800 0.047 0.000 2.020 82 Q HA -0.249 4.099 4.340 0.014 0.000 0.202 82 Q C 2.187 178.213 176.000 0.044 0.000 0.982 82 Q CA 2.410 58.229 55.803 0.026 0.000 0.838 82 Q CB -0.421 28.349 28.738 0.054 0.000 0.899 82 Q HN 0.766 nan 8.270 nan 0.000 0.423 83 Y N 0.827 121.144 120.300 0.029 0.000 2.081 83 Y HA -0.335 4.223 4.550 0.014 0.000 0.280 83 Y C 2.268 178.069 175.900 -0.166 0.000 1.163 83 Y CA 2.023 60.122 58.100 -0.001 0.000 1.135 83 Y CB -0.461 38.097 38.460 0.163 0.000 0.970 83 Y HN 0.179 nan 8.280 nan 0.000 0.498 84 A N -1.087 121.715 122.820 -0.030 0.000 1.883 84 A HA -0.160 4.168 4.320 0.014 0.000 0.217 84 A C 2.338 179.779 177.584 -0.237 0.000 1.186 84 A CA 2.124 53.981 52.037 -0.301 0.000 0.624 84 A CB -1.295 17.649 19.000 -0.094 0.000 0.822 84 A HN 0.331 nan 8.150 nan 0.000 0.444 85 V N 0.297 120.114 119.914 -0.161 0.000 2.232 85 V HA -0.173 3.955 4.120 0.014 0.000 0.239 85 V C 2.260 178.234 176.094 -0.201 0.000 1.040 85 V CA 2.197 64.389 62.300 -0.181 0.000 0.996 85 V CB -0.910 30.808 31.823 -0.176 0.000 0.638 85 V HN 0.497 nan 8.190 nan 0.000 0.453 86 D N 0.014 120.305 120.400 -0.182 0.000 2.087 86 D HA -0.134 4.514 4.640 0.014 0.000 0.192 86 D C 1.988 178.141 176.300 -0.245 0.000 0.993 86 D CA 1.563 55.453 54.000 -0.182 0.000 0.828 86 D CB -0.560 40.156 40.800 -0.140 0.000 0.968 86 D HN 0.266 nan 8.370 nan 0.000 0.448 87 V N 0.654 120.348 119.914 -0.367 0.000 2.261 87 V HA -0.130 3.998 4.120 0.014 0.000 0.235 87 V C 2.516 178.348 176.094 -0.436 0.000 1.044 87 V CA 0.970 62.971 62.300 -0.497 0.000 1.007 87 V CB -0.778 30.462 31.823 -0.971 0.000 0.647 87 V HN 0.128 nan 8.190 nan 0.000 0.462 88 L N 0.123 121.037 121.223 -0.514 0.000 2.551 88 L HA -0.078 4.270 4.340 0.014 0.000 0.230 88 L C 0.791 177.477 176.870 -0.306 0.000 1.163 88 L CA 0.673 55.301 54.840 -0.354 0.000 0.826 88 L CB -0.578 41.254 42.059 -0.378 0.000 0.943 88 L HN 0.402 nan 8.230 nan 0.000 0.452 89 K N 0.601 120.824 120.400 -0.295 0.000 3.244 89 K HA -0.165 4.163 4.320 0.014 0.000 0.270 89 K C -0.076 176.348 176.600 -0.293 0.000 1.016 89 K CA 0.699 56.831 56.287 -0.258 0.000 0.754 89 K CB -1.977 30.389 32.500 -0.224 0.000 1.326 89 K HN 0.336 nan 8.250 nan 0.000 0.465 90 I N 0.465 120.873 120.570 -0.271 0.000 2.823 90 I HA -0.026 4.152 4.170 0.014 0.000 0.290 90 I C 1.410 177.387 176.117 -0.234 0.000 1.091 90 I CA 0.301 61.454 61.300 -0.246 0.000 1.365 90 I CB 0.561 38.469 38.000 -0.153 0.000 1.427 90 I HN 0.201 nan 8.210 nan 0.000 0.583 91 E N 2.277 122.311 120.200 -0.276 0.000 2.676 91 E HA 0.198 4.556 4.350 0.014 0.000 0.222 91 E C -1.006 175.150 176.600 -0.739 0.000 0.968 91 E CA -0.028 56.114 56.400 -0.430 0.000 1.090 91 E CB 0.517 29.949 29.700 -0.447 0.000 1.066 91 E HN 0.456 nan 8.360 nan 0.000 0.496 92 H N 0.010 119.028 119.070 -0.086 0.000 2.856 92 H HA 0.411 4.975 4.556 0.014 0.000 0.355 92 H C -0.755 174.628 175.328 0.091 0.000 1.079 92 H CA -0.630 55.453 56.048 0.057 0.000 1.240 92 H CB 1.767 31.594 29.762 0.109 0.000 1.701 92 H HN -0.048 nan 8.280 nan 0.000 0.527 93 I N 4.176 124.859 120.570 0.188 0.000 2.439 93 I HA 0.188 4.366 4.170 0.014 0.000 0.283 93 I C -0.448 175.686 176.117 0.028 0.000 1.023 93 I CA -0.699 60.666 61.300 0.108 0.000 1.100 93 I CB 1.433 39.447 38.000 0.023 0.000 1.238 93 I HN 0.270 nan 8.210 nan 0.000 0.445 94 I N 7.200 127.733 120.570 -0.061 0.000 2.365 94 I HA 0.297 4.475 4.170 0.014 0.000 0.291 94 I C 0.070 175.929 176.117 -0.430 0.000 1.004 94 I CA 0.051 61.116 61.300 -0.391 0.000 1.311 94 I CB 0.916 38.566 38.000 -0.583 0.000 1.401 94 I HN 0.358 nan 8.210 nan 0.000 0.491 95 I N 5.879 126.213 120.570 -0.392 0.000 2.336 95 I HA 0.282 4.461 4.170 0.014 0.000 0.292 95 I C -0.558 175.341 176.117 -0.363 0.000 0.991 95 I CA -0.338 60.770 61.300 -0.320 0.000 1.227 95 I CB 1.256 39.168 38.000 -0.146 0.000 1.366 95 I HN 0.521 nan 8.210 nan 0.000 0.466 96 C N 6.206 125.270 119.300 -0.394 0.000 2.322 96 C HA 0.799 5.268 4.460 0.014 0.000 0.324 96 C C 0.681 175.740 174.990 0.116 0.000 1.249 96 C CA -0.257 58.682 59.018 -0.132 0.000 1.453 96 C CB -0.314 27.282 27.740 -0.241 0.000 2.145 96 C HN 0.937 nan 8.230 nan 0.000 0.466 97 G N 3.438 112.345 108.800 0.178 0.000 2.535 97 G HA2 0.708 4.676 3.960 0.014 0.000 0.303 97 G HA3 0.708 4.676 3.960 0.014 0.000 0.303 97 G C -0.970 174.115 174.900 0.309 0.000 1.237 97 G CA -0.265 44.940 45.100 0.175 0.000 0.986 97 G HN 1.072 nan 8.290 nan 0.000 0.494 98 H N -3.188 115.974 119.070 0.153 0.000 3.008 98 H HA 0.708 5.271 4.556 0.013 0.000 0.354 98 H C -0.072 175.285 175.328 0.047 0.000 1.252 98 H CA -0.472 55.666 56.048 0.149 0.000 1.117 98 H CB 1.022 30.917 29.762 0.223 0.000 1.857 98 H HN 0.665 nan 8.280 nan 0.000 0.547 99 T N -1.063 113.556 114.554 0.108 0.000 2.881 99 T HA 0.179 4.537 4.350 0.014 0.000 0.278 99 T C 0.522 175.274 174.700 0.087 0.000 0.982 99 T CA -0.462 61.638 62.100 0.001 0.000 0.989 99 T CB 0.488 69.346 68.868 -0.016 0.000 1.058 99 T HN 1.050 nan 8.240 nan 0.000 0.529 100 N N -0.417 118.301 118.700 0.031 0.000 2.650 100 N HA -0.211 4.537 4.740 0.014 0.000 0.272 100 N C -0.786 174.801 175.510 0.128 0.000 1.058 100 N CA 0.119 53.259 53.050 0.149 0.000 0.765 100 N CB -1.077 37.512 38.487 0.170 0.000 0.902 100 N HN 0.861 nan 8.380 nan 0.000 0.551 101 C N 1.137 120.292 119.300 -0.242 0.000 2.379 101 C HA 0.699 5.168 4.460 0.014 0.000 0.323 101 C C 2.016 176.869 174.990 -0.229 0.000 1.262 101 C CA 0.196 59.092 59.018 -0.204 0.000 1.581 101 C CB 0.839 28.176 27.740 -0.673 0.000 2.221 101 C HN 0.617 nan 8.230 nan 0.000 0.497 102 G N 3.527 112.360 108.800 0.054 0.000 2.408 102 G HA2 0.041 4.009 3.960 0.014 0.000 0.217 102 G HA3 0.041 4.009 3.960 0.014 0.000 0.217 102 G C 1.494 176.425 174.900 0.051 0.000 1.150 102 G CA 1.190 46.355 45.100 0.107 0.000 0.776 102 G HN 1.196 nan 8.290 nan 0.000 0.542 103 G N 1.327 110.141 108.800 0.024 0.000 2.459 103 G HA2 -0.185 3.783 3.960 0.014 0.000 0.217 103 G HA3 -0.185 3.783 3.960 0.014 0.000 0.217 103 G C 1.670 176.562 174.900 -0.014 0.000 1.183 103 G CA 1.005 46.133 45.100 0.047 0.000 0.776 103 G HN 0.290 nan 8.290 nan 0.000 0.552 104 I N 1.063 121.549 120.570 -0.140 0.000 2.142 104 I HA -0.142 4.037 4.170 0.014 0.000 0.240 104 I C 2.539 178.553 176.117 -0.171 0.000 1.078 104 I CA 1.194 62.371 61.300 -0.206 0.000 1.343 104 I CB -1.560 36.238 38.000 -0.337 0.000 1.046 104 I HN 0.206 nan 8.210 nan 0.000 0.405 105 H N 1.135 120.162 119.070 -0.072 0.000 2.319 105 H HA -0.094 4.469 4.556 0.012 0.000 0.297 105 H C 2.314 177.617 175.328 -0.042 0.000 1.097 105 H CA 1.704 57.710 56.048 -0.069 0.000 1.285 105 H CB -0.626 29.115 29.762 -0.036 0.000 1.368 105 H HN 0.337 nan 8.280 nan 0.000 0.495 106 A N 1.252 124.143 122.820 0.119 0.000 1.877 106 A HA -0.105 4.223 4.320 0.014 0.000 0.216 106 A C 2.749 180.380 177.584 0.078 0.000 1.186 106 A CA 2.044 54.137 52.037 0.094 0.000 0.620 106 A CB -0.990 18.068 19.000 0.097 0.000 0.822 106 A HN 0.456 nan 8.150 nan 0.000 0.443 107 A N -0.678 122.176 122.820 0.057 0.000 1.917 107 A HA -0.184 4.144 4.320 0.014 0.000 0.219 107 A C 2.262 179.875 177.584 0.047 0.000 1.182 107 A CA 2.038 54.114 52.037 0.065 0.000 0.633 107 A CB -0.515 18.505 19.000 0.033 0.000 0.819 107 A HN 0.558 nan 8.150 nan 0.000 0.448 108 M N -0.869 118.680 119.600 -0.086 0.000 2.334 108 M HA 0.124 4.612 4.480 0.014 0.000 0.266 108 M C 1.500 177.793 176.300 -0.012 0.000 1.082 108 M CA 0.500 55.646 55.300 -0.258 0.000 1.141 108 M CB -0.322 31.991 32.600 -0.479 0.000 1.380 108 M HN 0.444 nan 8.290 nan 0.000 0.440 109 A N 0.567 123.407 122.820 0.033 0.000 2.256 109 A HA 0.059 4.387 4.320 0.014 0.000 0.276 109 A C 0.380 178.030 177.584 0.109 0.000 1.259 109 A CA 0.076 52.154 52.037 0.068 0.000 0.813 109 A CB 0.113 19.144 19.000 0.051 0.000 1.200 109 A HN 0.263 nan 8.150 nan 0.000 0.506 110 D N -0.932 119.524 120.400 0.093 0.000 2.454 110 D HA 0.102 4.750 4.640 0.014 0.000 0.214 110 D C -0.244 176.102 176.300 0.076 0.000 1.088 110 D CA 0.236 54.293 54.000 0.096 0.000 0.855 110 D CB 0.036 40.888 40.800 0.088 0.000 1.025 110 D HN 0.430 nan 8.370 nan 0.000 0.502 111 K N 1.876 122.314 120.400 0.064 0.000 2.511 111 K HA -0.049 4.279 4.320 0.014 0.000 0.277 111 K C -0.460 176.176 176.600 0.061 0.000 1.025 111 K CA 0.448 56.767 56.287 0.054 0.000 1.112 111 K CB 0.280 32.808 32.500 0.046 0.000 0.859 111 K HN -0.040 nan 8.250 nan 0.000 0.485 112 D N 3.348 123.781 120.400 0.054 0.000 2.359 112 D HA 0.072 4.720 4.640 0.014 0.000 0.250 112 D C 0.235 176.565 176.300 0.051 0.000 1.264 112 D CA 0.024 54.057 54.000 0.056 0.000 0.911 112 D CB 0.263 41.093 40.800 0.049 0.000 1.056 112 D HN 0.287 nan 8.370 nan 0.000 0.499 113 L N 2.328 123.585 121.223 0.057 0.000 2.851 113 L HA 0.317 4.665 4.340 0.014 0.000 0.237 113 L C 1.578 178.479 176.870 0.052 0.000 1.257 113 L CA -0.363 54.508 54.840 0.051 0.000 1.061 113 L CB -0.584 41.509 42.059 0.056 0.000 1.372 113 L HN 0.601 nan 8.230 nan 0.000 0.493 114 G N -0.049 108.782 108.800 0.052 0.000 2.523 114 G HA2 -0.362 3.606 3.960 0.014 0.000 0.271 114 G HA3 -0.362 3.606 3.960 0.014 0.000 0.271 114 G C 0.462 175.401 174.900 0.065 0.000 1.146 114 G CA 0.104 45.234 45.100 0.050 0.000 0.961 114 G HN 0.060 nan 8.290 nan 0.000 0.549 115 L N 0.801 122.061 121.223 0.062 0.000 2.046 115 L HA 0.060 4.409 4.340 0.014 0.000 0.208 115 L C 2.936 179.881 176.870 0.124 0.000 1.077 115 L CA 2.747 57.637 54.840 0.083 0.000 0.747 115 L CB -0.970 41.125 42.059 0.060 0.000 0.896 115 L HN 0.804 nan 8.230 nan 0.000 0.432 116 I N -0.763 119.870 120.570 0.106 0.000 2.399 116 I HA -0.308 3.870 4.170 0.014 0.000 0.254 116 I C 1.972 178.213 176.117 0.207 0.000 1.146 116 I CA 1.620 63.012 61.300 0.153 0.000 1.412 116 I CB -0.667 37.386 38.000 0.089 0.000 1.076 116 I HN 0.367 nan 8.210 nan 0.000 0.432 117 N N 1.035 119.823 118.700 0.147 0.000 2.061 117 N HA -0.234 4.515 4.740 0.014 0.000 0.193 117 N C 1.505 177.100 175.510 0.142 0.000 1.030 117 N CA 1.827 54.957 53.050 0.133 0.000 0.856 117 N CB -0.386 38.159 38.487 0.097 0.000 1.023 117 N HN 0.464 nan 8.380 nan 0.000 0.424 118 N N 0.502 119.293 118.700 0.152 0.000 2.043 118 N HA -0.200 4.548 4.740 0.014 0.000 0.193 118 N C 1.252 176.875 175.510 0.189 0.000 1.037 118 N CA 0.847 53.979 53.050 0.136 0.000 0.851 118 N CB -0.602 37.982 38.487 0.163 0.000 1.027 118 N HN 0.426 nan 8.380 nan 0.000 0.422 119 W N 1.628 122.985 121.300 0.096 0.000 2.333 119 W HA -0.108 4.558 4.660 0.011 0.000 0.316 119 W C 1.353 177.965 176.519 0.154 0.000 1.215 119 W CA 1.054 58.490 57.345 0.152 0.000 1.278 119 W CB -0.378 29.147 29.460 0.108 0.000 1.154 119 W HN 0.072 nan 8.180 nan 0.000 0.486 120 L N 0.448 121.828 121.223 0.261 0.000 2.376 120 L HA -0.194 4.155 4.340 0.014 0.000 0.219 120 L C 2.538 179.451 176.870 0.072 0.000 1.133 120 L CA 0.252 55.181 54.840 0.149 0.000 0.816 120 L CB -0.832 41.341 42.059 0.191 0.000 0.933 120 L HN -0.012 nan 8.230 nan 0.000 0.449 121 L N -0.598 120.637 121.223 0.019 0.000 2.129 121 L HA -0.289 4.059 4.340 0.014 0.000 0.212 121 L C 2.770 179.576 176.870 -0.107 0.000 1.087 121 L CA 1.082 55.898 54.840 -0.041 0.000 0.757 121 L CB -0.516 41.473 42.059 -0.115 0.000 0.896 121 L HN 0.400 nan 8.230 nan 0.000 0.434 122 H N -0.639 118.397 119.070 -0.056 0.000 2.353 122 H HA -0.136 4.429 4.556 0.014 0.000 0.300 122 H C 2.271 177.579 175.328 -0.033 0.000 1.090 122 H CA 1.458 57.446 56.048 -0.101 0.000 1.327 122 H CB 0.051 29.647 29.762 -0.277 0.000 1.383 122 H HN 0.259 nan 8.280 nan 0.000 0.508 123 I N 0.921 121.541 120.570 0.084 0.000 2.394 123 I HA -0.195 3.984 4.170 0.014 0.000 0.251 123 I C 2.332 178.555 176.117 0.176 0.000 1.136 123 I CA 0.938 62.298 61.300 0.100 0.000 1.425 123 I CB -0.683 37.358 38.000 0.069 0.000 1.079 123 I HN 0.189 nan 8.210 nan 0.000 0.425 124 R N 0.610 121.231 120.500 0.203 0.000 2.115 124 R HA -0.124 4.224 4.340 0.014 0.000 0.230 124 R C 1.730 178.245 176.300 0.357 0.000 1.111 124 R CA 1.057 57.349 56.100 0.319 0.000 0.976 124 R CB -0.203 30.296 30.300 0.332 0.000 0.870 124 R HN 0.378 nan 8.270 nan 0.000 0.445 125 D N 0.955 121.526 120.400 0.284 0.000 2.178 125 D HA -0.127 4.521 4.640 0.014 0.000 0.201 125 D C 1.903 178.355 176.300 0.254 0.000 0.980 125 D CA 1.034 55.202 54.000 0.280 0.000 0.842 125 D CB -0.044 40.848 40.800 0.153 0.000 0.948 125 D HN 0.253 nan 8.370 nan 0.000 0.472 126 I N -0.182 120.529 120.570 0.235 0.000 2.252 126 I HA -0.213 3.965 4.170 0.014 0.000 0.245 126 I C 2.409 178.721 176.117 0.327 0.000 1.102 126 I CA 0.620 62.075 61.300 0.258 0.000 1.385 126 I CB -0.326 37.820 38.000 0.242 0.000 1.064 126 I HN 0.122 nan 8.210 nan 0.000 0.414 127 W N 2.188 123.516 121.300 0.047 0.000 2.342 127 W HA -0.225 4.442 4.660 0.010 0.000 0.297 127 W C 2.097 178.539 176.519 -0.129 0.000 1.213 127 W CA 1.253 58.553 57.345 -0.074 0.000 1.251 127 W CB -0.830 28.500 29.460 -0.218 0.000 1.136 127 W HN 0.027 nan 8.180 nan 0.000 0.526 128 F N 0.941 120.903 119.950 0.021 0.000 2.163 128 F HA -0.079 4.455 4.527 0.011 0.000 0.297 128 F C 2.608 178.372 175.800 -0.060 0.000 1.094 128 F CA 2.180 60.103 58.000 -0.129 0.000 1.290 128 F CB -1.163 37.750 39.000 -0.145 0.000 1.017 128 F HN -0.171 nan 8.300 nan 0.000 0.483 129 K N -0.421 120.051 120.400 0.120 0.000 2.063 129 K HA -0.187 4.141 4.320 0.014 0.000 0.208 129 K C 0.932 177.387 176.600 -0.242 0.000 1.048 129 K CA 1.656 57.890 56.287 -0.087 0.000 0.928 129 K CB -0.216 32.181 32.500 -0.171 0.000 0.713 129 K HN 0.314 nan 8.250 nan 0.000 0.442 130 H N -1.088 118.068 119.070 0.144 0.000 2.488 130 H HA 0.142 4.706 4.556 0.013 0.000 0.294 130 H C 1.361 176.779 175.328 0.149 0.000 1.088 130 H CA 0.320 56.447 56.048 0.131 0.000 1.086 130 H CB 0.718 30.551 29.762 0.118 0.000 1.569 130 H HN 0.410 nan 8.280 nan 0.000 0.548 131 G N 0.614 109.520 108.800 0.176 0.000 2.446 131 G HA2 -0.329 3.640 3.960 0.014 0.000 0.217 131 G HA3 -0.329 3.640 3.960 0.014 0.000 0.217 131 G C 1.568 176.559 174.900 0.152 0.000 1.168 131 G CA 0.648 45.811 45.100 0.105 0.000 0.771 131 G HN 0.436 nan 8.290 nan 0.000 0.551 132 H N 0.399 119.514 119.070 0.075 0.000 2.265 132 H HA -0.120 4.445 4.556 0.014 0.000 0.295 132 H C 2.558 177.932 175.328 0.078 0.000 1.084 132 H CA 1.875 57.962 56.048 0.066 0.000 1.261 132 H CB -0.426 29.368 29.762 0.053 0.000 1.360 132 H HN 0.254 nan 8.280 nan 0.000 0.487 133 L N 0.955 122.366 121.223 0.314 0.000 1.970 133 L HA -0.155 4.194 4.340 0.014 0.000 0.212 133 L C 2.710 179.669 176.870 0.148 0.000 1.071 133 L CA 1.573 56.542 54.840 0.215 0.000 0.751 133 L CB -1.279 40.876 42.059 0.160 0.000 0.889 133 L HN 0.284 nan 8.230 nan 0.000 0.432 134 L N 0.097 121.417 121.223 0.162 0.000 2.043 134 L HA -0.151 4.198 4.340 0.014 0.000 0.212 134 L C 2.147 179.093 176.870 0.127 0.000 1.075 134 L CA 1.248 56.174 54.840 0.143 0.000 0.752 134 L CB -1.325 40.869 42.059 0.224 0.000 0.891 134 L HN 0.545 nan 8.230 nan 0.000 0.432 135 G N 1.029 109.901 108.800 0.120 0.000 3.286 135 G HA2 -0.083 3.886 3.960 0.014 0.000 0.213 135 G HA3 -0.083 3.886 3.960 0.014 0.000 0.213 135 G C 0.243 175.142 174.900 -0.002 0.000 1.274 135 G CA 0.222 45.352 45.100 0.049 0.000 1.218 135 G HN 0.590 nan 8.290 nan 0.000 0.504 136 K N -1.003 119.414 120.400 0.028 0.000 2.889 136 K HA 0.520 4.849 4.320 0.014 0.000 0.252 136 K C -1.382 175.235 176.600 0.029 0.000 1.308 136 K CA -0.743 55.554 56.287 0.016 0.000 0.952 136 K CB 0.376 32.880 32.500 0.006 0.000 1.341 136 K HN 0.028 nan 8.250 nan 0.000 0.548 137 L N 0.773 122.012 121.223 0.026 0.000 2.643 137 L HA 0.261 4.609 4.340 0.014 0.000 0.257 137 L C -0.329 176.549 176.870 0.014 0.000 0.922 137 L CA -0.486 54.366 54.840 0.020 0.000 0.909 137 L CB 2.223 44.294 42.059 0.019 0.000 1.424 137 L HN 0.518 nan 8.230 nan 0.000 0.422 138 S N 3.550 119.255 115.700 0.007 0.000 3.225 138 S HA 0.013 4.491 4.470 0.014 0.000 0.378 138 S C -1.465 173.135 174.600 -0.000 0.000 1.190 138 S CA -0.393 57.809 58.200 0.003 0.000 1.104 138 S CB 0.368 63.568 63.200 -0.001 0.000 0.795 138 S HN 0.470 nan 8.310 nan 0.000 0.517 139 P HA -0.167 nan 4.420 nan 0.000 0.218 139 P C 1.275 178.563 177.300 -0.020 0.000 1.146 139 P CA 1.216 64.313 63.100 -0.005 0.000 0.820 139 P CB 0.113 31.815 31.700 0.003 0.000 0.778 140 E N 0.118 120.309 120.200 -0.016 0.000 2.031 140 E HA -0.224 4.134 4.350 0.014 0.000 0.193 140 E C 1.337 177.927 176.600 -0.016 0.000 0.994 140 E CA 1.193 57.583 56.400 -0.017 0.000 0.800 140 E CB -0.110 29.581 29.700 -0.014 0.000 0.752 140 E HN 0.006 nan 8.360 nan 0.000 0.447 141 K N 0.642 121.032 120.400 -0.016 0.000 2.515 141 K HA -0.055 4.273 4.320 0.014 0.000 0.196 141 K C 1.913 178.494 176.600 -0.033 0.000 1.038 141 K CA 0.549 56.824 56.287 -0.019 0.000 0.967 141 K CB -0.196 32.296 32.500 -0.013 0.000 0.780 141 K HN 0.205 nan 8.250 nan 0.000 0.483 142 R N 0.294 120.767 120.500 -0.045 0.000 2.073 142 R HA 0.028 4.376 4.340 0.014 0.000 0.229 142 R C 2.255 178.480 176.300 -0.125 0.000 1.120 142 R CA 1.106 57.158 56.100 -0.079 0.000 0.967 142 R CB -0.380 29.863 30.300 -0.094 0.000 0.862 142 R HN 0.154 nan 8.270 nan 0.000 0.436 143 A N 1.657 124.413 122.820 -0.107 0.000 1.908 143 A HA -0.211 4.117 4.320 0.014 0.000 0.218 143 A C 1.479 178.989 177.584 -0.122 0.000 1.181 143 A CA 1.928 53.893 52.037 -0.121 0.000 0.627 143 A CB -0.364 18.647 19.000 0.018 0.000 0.818 143 A HN 0.177 nan 8.150 nan 0.000 0.445 144 D N -1.394 118.962 120.400 -0.074 0.000 2.234 144 D HA -0.062 4.587 4.640 0.014 0.000 0.205 144 D C 1.781 178.041 176.300 -0.066 0.000 0.962 144 D CA 1.300 55.260 54.000 -0.067 0.000 0.855 144 D CB -0.232 40.544 40.800 -0.039 0.000 0.951 144 D HN 0.413 nan 8.370 nan 0.000 0.500 145 M N 0.474 120.034 119.600 -0.067 0.000 2.099 145 M HA -0.049 4.439 4.480 0.014 0.000 0.262 145 M C 1.748 178.001 176.300 -0.078 0.000 1.067 145 M CA 0.999 56.262 55.300 -0.061 0.000 1.124 145 M CB -0.449 32.122 32.600 -0.048 0.000 1.353 145 M HN 0.020 nan 8.290 nan 0.000 0.410 146 L N -0.341 120.819 121.223 -0.105 0.000 2.056 146 L HA -0.109 4.239 4.340 0.014 0.000 0.207 146 L C 2.029 178.843 176.870 -0.093 0.000 1.078 146 L CA 2.105 56.880 54.840 -0.109 0.000 0.749 146 L CB -1.379 40.565 42.059 -0.192 0.000 0.901 146 L HN 0.377 nan 8.230 nan 0.000 0.433 147 T N -0.159 114.326 114.554 -0.114 0.000 2.685 147 T HA -0.248 4.110 4.350 0.014 0.000 0.268 147 T C 1.857 176.529 174.700 -0.046 0.000 1.034 147 T CA 2.038 64.077 62.100 -0.101 0.000 1.149 147 T CB -0.120 68.675 68.868 -0.122 0.000 0.860 147 T HN 0.419 nan 8.240 nan 0.000 0.449 148 K N 0.271 120.648 120.400 -0.039 0.000 2.021 148 K HA 0.081 4.409 4.320 0.014 0.000 0.205 148 K C 2.271 178.855 176.600 -0.026 0.000 1.047 148 K CA 0.751 57.030 56.287 -0.013 0.000 0.943 148 K CB -0.203 32.288 32.500 -0.015 0.000 0.725 148 K HN 0.177 nan 8.250 nan 0.000 0.439 149 I N 2.439 122.965 120.570 -0.073 0.000 2.113 149 I HA -0.366 3.813 4.170 0.014 0.000 0.242 149 I C 2.188 178.312 176.117 0.011 0.000 1.057 149 I CA 1.680 62.914 61.300 -0.110 0.000 1.314 149 I CB -1.385 36.513 38.000 -0.170 0.000 1.022 149 I HN 0.284 nan 8.210 nan 0.000 0.408 150 N N 1.025 119.739 118.700 0.023 0.000 2.036 150 N HA -0.163 4.585 4.740 0.014 0.000 0.195 150 N C 1.785 177.331 175.510 0.060 0.000 1.037 150 N CA 1.675 54.755 53.050 0.051 0.000 0.855 150 N CB -0.233 38.264 38.487 0.015 0.000 1.033 150 N HN 0.161 nan 8.380 nan 0.000 0.423 151 V N 0.591 120.532 119.914 0.046 0.000 2.407 151 V HA -0.194 3.934 4.120 0.014 0.000 0.248 151 V C 2.349 178.489 176.094 0.076 0.000 1.055 151 V CA 1.788 64.119 62.300 0.051 0.000 1.049 151 V CB -1.194 30.666 31.823 0.062 0.000 0.662 151 V HN 0.488 nan 8.190 nan 0.000 0.455 152 A N -0.512 122.367 122.820 0.098 0.000 1.902 152 A HA -0.193 4.135 4.320 0.014 0.000 0.217 152 A C 2.245 180.004 177.584 0.292 0.000 1.181 152 A CA 1.640 53.780 52.037 0.171 0.000 0.623 152 A CB -0.336 18.729 19.000 0.107 0.000 0.818 152 A HN 0.536 nan 8.150 nan 0.000 0.443 153 E N -0.333 120.024 120.200 0.261 0.000 2.112 153 E HA -0.132 4.227 4.350 0.014 0.000 0.190 153 E C 2.228 178.926 176.600 0.164 0.000 0.979 153 E CA 0.881 57.453 56.400 0.288 0.000 0.814 153 E CB -0.284 29.572 29.700 0.260 0.000 0.762 153 E HN 0.612 nan 8.360 nan 0.000 0.460 154 Q N 0.548 120.404 119.800 0.093 0.000 2.084 154 Q HA -0.084 4.264 4.340 0.014 0.000 0.202 154 Q C 2.541 178.560 176.000 0.032 0.000 0.978 154 Q CA 0.861 56.679 55.803 0.025 0.000 0.844 154 Q CB -0.788 27.954 28.738 0.007 0.000 0.898 154 Q HN 0.169 nan 8.270 nan 0.000 0.426 155 V N 0.663 120.616 119.914 0.065 0.000 2.287 155 V HA -0.285 3.843 4.120 0.014 0.000 0.248 155 V C 2.160 178.322 176.094 0.112 0.000 1.053 155 V CA 1.978 64.316 62.300 0.063 0.000 1.027 155 V CB -0.930 30.935 31.823 0.069 0.000 0.646 155 V HN 0.217 nan 8.190 nan 0.000 0.447 156 Y N 2.029 122.317 120.300 -0.020 0.000 2.151 156 Y HA -0.245 4.312 4.550 0.013 0.000 0.284 156 Y C 2.514 178.364 175.900 -0.083 0.000 1.166 156 Y CA 1.786 59.807 58.100 -0.132 0.000 1.163 156 Y CB -0.534 37.659 38.460 -0.445 0.000 0.974 156 Y HN 0.331 nan 8.280 nan 0.000 0.511 157 N N 0.105 118.775 118.700 -0.050 0.000 2.058 157 N HA -0.184 4.564 4.740 0.014 0.000 0.191 157 N C 1.941 177.402 175.510 -0.081 0.000 1.037 157 N CA 1.419 54.437 53.050 -0.053 0.000 0.848 157 N CB -1.057 37.370 38.487 -0.100 0.000 1.021 157 N HN 0.386 nan 8.380 nan 0.000 0.422 158 L N 1.155 122.333 121.223 -0.076 0.000 2.051 158 L HA -0.082 4.266 4.340 0.014 0.000 0.214 158 L C 1.956 178.738 176.870 -0.145 0.000 1.076 158 L CA 1.992 56.773 54.840 -0.099 0.000 0.758 158 L CB -1.175 40.837 42.059 -0.077 0.000 0.890 158 L HN 0.227 nan 8.230 nan 0.000 0.433 159 G N -1.475 107.261 108.800 -0.107 0.000 2.534 159 G HA2 -0.190 3.779 3.960 0.014 0.000 0.217 159 G HA3 -0.190 3.779 3.960 0.014 0.000 0.217 159 G C 1.578 176.400 174.900 -0.130 0.000 1.128 159 G CA 0.482 45.534 45.100 -0.081 0.000 0.784 159 G HN 0.434 nan 8.290 nan 0.000 0.542 160 R N 0.269 120.650 120.500 -0.199 0.000 2.393 160 R HA 0.157 4.506 4.340 0.014 0.000 0.244 160 R C 0.791 176.974 176.300 -0.194 0.000 0.920 160 R CA 0.241 56.209 56.100 -0.221 0.000 1.076 160 R CB 0.387 30.477 30.300 -0.350 0.000 1.119 160 R HN 0.307 nan 8.270 nan 0.000 0.524 161 T N -1.569 112.877 114.554 -0.181 0.000 2.919 161 T HA 0.040 4.398 4.350 0.014 0.000 0.302 161 T C 1.484 176.078 174.700 -0.176 0.000 1.031 161 T CA -0.229 61.772 62.100 -0.166 0.000 1.127 161 T CB 1.651 70.423 68.868 -0.159 0.000 0.952 161 T HN 0.133 nan 8.240 nan 0.000 0.540 162 S N 3.739 119.350 115.700 -0.148 0.000 2.368 162 S HA -0.213 4.266 4.470 0.014 0.000 0.226 162 S C 1.918 176.428 174.600 -0.150 0.000 1.044 162 S CA 1.406 59.528 58.200 -0.129 0.000 1.062 162 S CB -1.062 62.076 63.200 -0.104 0.000 0.931 162 S HN 0.751 nan 8.310 nan 0.000 0.440 163 I N 1.242 121.720 120.570 -0.153 0.000 2.132 163 I HA -0.296 3.882 4.170 0.014 0.000 0.238 163 I C 2.497 178.463 176.117 -0.252 0.000 1.012 163 I CA 1.979 63.176 61.300 -0.172 0.000 1.288 163 I CB -0.658 37.245 38.000 -0.162 0.000 0.997 163 I HN 0.221 nan 8.210 nan 0.000 0.402 164 V N -0.032 119.675 119.914 -0.345 0.000 2.302 164 V HA -0.215 3.914 4.120 0.014 0.000 0.243 164 V C 2.381 178.090 176.094 -0.641 0.000 1.036 164 V CA 1.605 63.541 62.300 -0.607 0.000 1.020 164 V CB -0.607 30.765 31.823 -0.753 0.000 0.657 164 V HN 0.329 nan 8.190 nan 0.000 0.453 165 K N 0.214 120.383 120.400 -0.385 0.000 2.032 165 K HA -0.262 4.066 4.320 0.014 0.000 0.218 165 K C 2.391 178.954 176.600 -0.062 0.000 1.054 165 K CA 2.177 58.401 56.287 -0.106 0.000 0.941 165 K CB -0.599 31.870 32.500 -0.050 0.000 0.720 165 K HN 0.368 nan 8.250 nan 0.000 0.449 166 S N 0.517 116.154 115.700 -0.103 0.000 2.380 166 S HA -0.252 4.227 4.470 0.014 0.000 0.229 166 S C 2.034 176.596 174.600 -0.064 0.000 1.043 166 S CA 1.542 59.700 58.200 -0.071 0.000 1.038 166 S CB -0.331 62.815 63.200 -0.089 0.000 0.872 166 S HN 0.510 nan 8.310 nan 0.000 0.456 167 A N 1.225 123.961 122.820 -0.141 0.000 1.841 167 A HA -0.097 4.231 4.320 0.014 0.000 0.214 167 A C 1.895 179.478 177.584 -0.001 0.000 1.195 167 A CA 1.329 53.285 52.037 -0.134 0.000 0.611 167 A CB -1.026 17.813 19.000 -0.268 0.000 0.835 167 A HN 0.608 nan 8.150 nan 0.000 0.443 168 W N 0.563 121.823 121.300 -0.066 0.000 2.317 168 W HA -0.177 4.491 4.660 0.014 0.000 0.318 168 W C 2.349 178.837 176.519 -0.051 0.000 1.227 168 W CA 1.510 58.819 57.345 -0.060 0.000 1.269 168 W CB -1.029 28.396 29.460 -0.058 0.000 1.155 168 W HN 0.645 nan 8.180 nan 0.000 0.484 169 E N 1.610 121.937 120.200 0.211 0.000 2.333 169 E HA -0.215 4.144 4.350 0.014 0.000 0.198 169 E C 1.556 178.190 176.600 0.056 0.000 1.007 169 E CA 1.252 57.716 56.400 0.107 0.000 0.845 169 E CB -0.224 29.522 29.700 0.076 0.000 0.766 169 E HN 0.467 nan 8.360 nan 0.000 0.507 170 R N -0.855 119.672 120.500 0.046 0.000 2.515 170 R HA 0.260 4.608 4.340 0.014 0.000 0.294 170 R C 1.163 177.476 176.300 0.022 0.000 1.021 170 R CA 0.547 56.658 56.100 0.018 0.000 1.081 170 R CB -0.287 30.009 30.300 -0.006 0.000 1.263 170 R HN 0.071 nan 8.270 nan 0.000 0.557 171 G N 0.716 109.543 108.800 0.046 0.000 2.168 171 G HA2 -0.418 3.550 3.960 0.014 0.000 0.263 171 G HA3 -0.418 3.550 3.960 0.014 0.000 0.263 171 G C -0.094 174.828 174.900 0.036 0.000 0.977 171 G CA 0.632 45.754 45.100 0.036 0.000 0.659 171 G HN 0.623 nan 8.290 nan 0.000 0.533 172 Q N 0.334 120.159 119.800 0.043 0.000 2.327 172 Q HA 0.458 4.806 4.340 0.014 0.000 0.254 172 Q C 0.331 176.374 176.000 0.071 0.000 0.952 172 Q CA -0.389 55.426 55.803 0.021 0.000 0.884 172 Q CB 0.416 29.138 28.738 -0.027 0.000 1.224 172 Q HN 0.307 nan 8.270 nan 0.000 0.422 173 K N 3.265 123.677 120.400 0.020 0.000 2.349 173 K HA 0.267 4.596 4.320 0.014 0.000 0.288 173 K C -1.234 175.369 176.600 0.005 0.000 1.058 173 K CA -0.198 56.102 56.287 0.022 0.000 0.953 173 K CB 0.463 32.944 32.500 -0.031 0.000 0.997 173 K HN 0.421 nan 8.250 nan 0.000 0.477 174 L N 2.336 123.635 121.223 0.127 0.000 2.562 174 L HA 0.254 4.603 4.340 0.014 0.000 0.266 174 L C -1.359 175.638 176.870 0.213 0.000 0.949 174 L CA -0.061 54.824 54.840 0.075 0.000 0.879 174 L CB 2.207 44.243 42.059 -0.039 0.000 1.278 174 L HN 0.471 nan 8.230 nan 0.000 0.404 175 S N 5.157 120.863 115.700 0.012 0.000 2.501 175 S HA 0.835 5.313 4.470 0.014 0.000 0.301 175 S C -0.753 173.837 174.600 -0.017 0.000 1.096 175 S CA -0.709 57.511 58.200 0.033 0.000 1.063 175 S CB 1.651 64.910 63.200 0.098 0.000 1.042 175 S HN 0.510 nan 8.310 nan 0.000 0.494 176 L N 3.328 124.448 121.223 -0.171 0.000 2.365 176 L HA 0.604 4.952 4.340 0.014 0.000 0.273 176 L C -0.570 175.965 176.870 -0.558 0.000 1.000 176 L CA -0.694 54.028 54.840 -0.197 0.000 0.819 176 L CB 1.379 43.415 42.059 -0.038 0.000 1.284 176 L HN 0.621 nan 8.230 nan 0.000 0.418 177 H N 1.392 120.304 119.070 -0.262 0.000 2.771 177 H HA 0.437 5.001 4.556 0.013 0.000 0.361 177 H C -0.491 174.451 175.328 -0.644 0.000 1.108 177 H CA -0.707 55.020 56.048 -0.535 0.000 1.201 177 H CB 2.647 31.787 29.762 -1.036 0.000 1.681 177 H HN 0.758 nan 8.280 nan 0.000 0.534 178 G N 2.406 110.964 108.800 -0.404 0.000 2.533 178 G HA2 0.370 4.338 3.960 0.014 0.000 0.310 178 G HA3 0.370 4.338 3.960 0.014 0.000 0.310 178 G C -1.290 173.562 174.900 -0.080 0.000 1.266 178 G CA -0.409 44.551 45.100 -0.234 0.000 0.967 178 G HN 0.330 nan 8.290 nan 0.000 0.493 179 W N 1.775 123.114 121.300 0.065 0.000 2.781 179 W HA 0.587 5.256 4.660 0.013 0.000 0.345 179 W C -0.821 175.821 176.519 0.204 0.000 1.085 179 W CA -1.223 56.200 57.345 0.131 0.000 1.198 179 W CB 2.170 31.693 29.460 0.105 0.000 1.423 179 W HN 0.218 nan 8.180 nan 0.000 0.532 180 V N 3.174 123.388 119.914 0.500 0.000 2.409 180 V HA 0.178 4.306 4.120 0.014 0.000 0.291 180 V C -0.854 175.487 176.094 0.413 0.000 1.020 180 V CA -0.998 61.528 62.300 0.377 0.000 0.848 180 V CB 1.075 33.019 31.823 0.202 0.000 0.990 180 V HN 0.365 nan 8.190 nan 0.000 0.430 181 Y N 4.513 124.960 120.300 0.245 0.000 2.313 181 Y HA 0.480 5.038 4.550 0.013 0.000 0.332 181 Y C 0.011 175.887 175.900 -0.042 0.000 1.071 181 Y CA -0.464 57.583 58.100 -0.090 0.000 1.169 181 Y CB 1.134 39.467 38.460 -0.210 0.000 1.192 181 Y HN 0.718 nan 8.280 nan 0.000 0.487 182 D N 4.942 124.717 120.400 -1.041 0.000 2.362 182 D HA 0.118 4.767 4.640 0.014 0.000 0.247 182 D C 0.295 175.835 176.300 -1.267 0.000 1.050 182 D CA -0.298 53.207 54.000 -0.826 0.000 0.839 182 D CB 2.604 43.174 40.800 -0.383 0.000 1.283 182 D HN 0.640 nan 8.370 nan 0.000 0.477 183 V N 4.564 124.073 119.914 -0.675 0.000 2.407 183 V HA -0.206 3.923 4.120 0.014 0.000 0.248 183 V C 1.826 177.803 176.094 -0.195 0.000 1.055 183 V CA 1.605 63.734 62.300 -0.285 0.000 1.049 183 V CB -0.333 31.474 31.823 -0.027 0.000 0.662 183 V HN 0.553 nan 8.190 nan 0.000 0.455 184 N N 0.343 118.930 118.700 -0.188 0.000 2.173 184 N HA -0.074 4.674 4.740 0.014 0.000 0.184 184 N C 1.258 176.690 175.510 -0.130 0.000 1.025 184 N CA 1.743 54.721 53.050 -0.119 0.000 0.852 184 N CB -0.262 38.173 38.487 -0.086 0.000 0.998 184 N HN 0.545 nan 8.380 nan 0.000 0.427 185 D N -0.415 119.874 120.400 -0.185 0.000 2.379 185 D HA 0.220 4.868 4.640 0.014 0.000 0.208 185 D C 1.336 177.547 176.300 -0.148 0.000 1.065 185 D CA 0.366 54.285 54.000 -0.134 0.000 0.848 185 D CB 0.864 41.600 40.800 -0.107 0.000 0.949 185 D HN 0.243 nan 8.370 nan 0.000 0.509 186 G N 1.210 109.838 108.800 -0.288 0.000 2.553 186 G HA2 -0.266 3.702 3.960 0.014 0.000 0.242 186 G HA3 -0.266 3.702 3.960 0.014 0.000 0.242 186 G C -0.540 174.169 174.900 -0.318 0.000 1.277 186 G CA -0.758 44.186 45.100 -0.259 0.000 0.910 186 G HN 0.137 nan 8.290 nan 0.000 0.576 187 F N 1.329 121.328 119.950 0.081 0.000 2.504 187 F HA 0.455 4.991 4.527 0.014 0.000 0.369 187 F C 1.447 177.242 175.800 -0.008 0.000 1.082 187 F CA -0.347 57.694 58.000 0.069 0.000 1.216 187 F CB 0.674 39.688 39.000 0.024 0.000 1.108 187 F HN 0.330 nan 8.300 nan 0.000 0.554 188 L N 4.862 126.183 121.223 0.164 0.000 2.418 188 L HA 0.116 4.464 4.340 0.014 0.000 0.274 188 L C 0.270 177.194 176.870 0.091 0.000 1.135 188 L CA -0.808 54.084 54.840 0.087 0.000 0.870 188 L CB 0.275 42.375 42.059 0.068 0.000 1.154 188 L HN 0.457 nan 8.230 nan 0.000 0.462 189 V N 0.581 120.526 119.914 0.052 0.000 2.278 189 V HA 0.023 4.151 4.120 0.014 0.000 0.235 189 V C 0.425 176.548 176.094 0.047 0.000 1.281 189 V CA -0.396 61.925 62.300 0.035 0.000 1.351 189 V CB -1.309 30.525 31.823 0.018 0.000 1.411 189 V HN 0.806 nan 8.190 nan 0.000 0.491 190 D N 3.014 123.459 120.400 0.075 0.000 2.384 190 D HA 0.268 4.916 4.640 0.014 0.000 0.250 190 D C -0.403 175.950 176.300 0.087 0.000 1.029 190 D CA -1.072 52.974 54.000 0.077 0.000 0.990 190 D CB 1.185 42.043 40.800 0.096 0.000 1.175 190 D HN 0.411 nan 8.370 nan 0.000 0.532 191 Q N 0.446 120.284 119.800 0.064 0.000 2.604 191 Q HA 0.286 4.634 4.340 0.014 0.000 0.307 191 Q C 0.621 176.691 176.000 0.118 0.000 1.208 191 Q CA 0.106 55.948 55.803 0.065 0.000 1.059 191 Q CB -0.931 27.819 28.738 0.020 0.000 1.127 191 Q HN 0.516 nan 8.270 nan 0.000 0.425 192 G N 0.987 109.895 108.800 0.180 0.000 2.616 192 G HA2 0.528 4.496 3.960 0.014 0.000 0.268 192 G HA3 0.528 4.496 3.960 0.014 0.000 0.268 192 G C -0.789 174.212 174.900 0.169 0.000 1.213 192 G CA -0.666 44.600 45.100 0.278 0.000 0.926 192 G HN 0.437 nan 8.290 nan 0.000 0.523 193 V N 0.857 120.853 119.914 0.137 0.000 2.864 193 V HA 0.747 4.876 4.120 0.014 0.000 0.314 193 V C -0.096 176.017 176.094 0.032 0.000 1.073 193 V CA -0.823 61.523 62.300 0.076 0.000 0.956 193 V CB 1.942 33.806 31.823 0.069 0.000 1.023 193 V HN 0.719 nan 8.190 nan 0.000 0.435 194 M N 3.036 122.638 119.600 0.003 0.000 2.296 194 M HA 0.701 5.189 4.480 0.014 0.000 0.268 194 M C -1.688 174.570 176.300 -0.069 0.000 1.048 194 M CA -0.250 54.999 55.300 -0.085 0.000 0.966 194 M CB 1.723 34.339 32.600 0.027 0.000 1.912 194 M HN 0.957 nan 8.290 nan 0.000 0.484 195 A N 2.678 125.433 122.820 -0.109 0.000 2.429 195 A HA 0.669 4.997 4.320 0.014 0.000 0.289 195 A C 0.205 177.765 177.584 -0.040 0.000 1.043 195 A CA -0.043 51.968 52.037 -0.042 0.000 0.722 195 A CB 0.825 19.882 19.000 0.094 0.000 1.243 195 A HN 0.879 nan 8.150 nan 0.000 0.415 196 T N -1.752 112.668 114.554 -0.222 0.000 3.040 196 T HA 0.489 4.847 4.350 0.014 0.000 0.266 196 T C 0.534 174.617 174.700 -1.027 0.000 1.005 196 T CA 0.687 62.607 62.100 -0.300 0.000 0.906 196 T CB -0.533 68.226 68.868 -0.182 0.000 1.082 196 T HN 1.876 nan 8.240 nan 0.000 0.531 197 S N -0.651 114.244 115.700 -1.342 0.000 2.636 197 S HA 0.617 5.095 4.470 0.014 0.000 0.268 197 S C 0.320 174.225 174.600 -1.157 0.000 1.159 197 S CA -0.880 56.319 58.200 -1.669 0.000 0.815 197 S CB 1.985 64.729 63.200 -0.760 0.000 1.130 197 S HN -0.027 nan 8.310 nan 0.000 0.471 198 R N 0.987 121.114 120.500 -0.622 0.000 2.081 198 R HA 0.034 4.383 4.340 0.014 0.000 0.235 198 R C 2.013 178.253 176.300 -0.101 0.000 1.131 198 R CA 2.319 58.351 56.100 -0.113 0.000 0.960 198 R CB -1.008 29.316 30.300 0.040 0.000 0.856 198 R HN 0.864 nan 8.270 nan 0.000 0.436 199 E N -0.951 119.159 120.200 -0.150 0.000 2.072 199 E HA -0.141 4.217 4.350 0.014 0.000 0.191 199 E C 1.420 177.972 176.600 -0.080 0.000 0.985 199 E CA 1.831 58.179 56.400 -0.087 0.000 0.801 199 E CB 0.027 29.673 29.700 -0.090 0.000 0.750 199 E HN 0.598 nan 8.360 nan 0.000 0.452 200 T N 0.051 114.514 114.554 -0.151 0.000 2.857 200 T HA -0.161 4.198 4.350 0.014 0.000 0.266 200 T C 1.990 176.666 174.700 -0.040 0.000 1.048 200 T CA 0.867 62.902 62.100 -0.109 0.000 1.139 200 T CB -0.432 68.337 68.868 -0.166 0.000 0.874 200 T HN 0.097 nan 8.240 nan 0.000 0.455 201 L N 1.662 122.863 121.223 -0.037 0.000 2.021 201 L HA -0.155 4.193 4.340 0.014 0.000 0.215 201 L C 2.542 179.524 176.870 0.186 0.000 1.074 201 L CA 1.946 56.859 54.840 0.121 0.000 0.760 201 L CB -0.869 41.315 42.059 0.208 0.000 0.889 201 L HN 0.159 nan 8.230 nan 0.000 0.433 202 E N -0.169 120.125 120.200 0.156 0.000 2.023 202 E HA -0.221 4.138 4.350 0.014 0.000 0.196 202 E C 2.268 178.934 176.600 0.111 0.000 1.003 202 E CA 1.731 58.230 56.400 0.165 0.000 0.809 202 E CB -0.436 29.334 29.700 0.117 0.000 0.755 202 E HN 0.446 nan 8.360 nan 0.000 0.449 203 I N 0.983 121.587 120.570 0.057 0.000 2.118 203 I HA -0.249 3.929 4.170 0.014 0.000 0.241 203 I C 2.607 178.740 176.117 0.027 0.000 1.070 203 I CA 1.157 62.474 61.300 0.027 0.000 1.327 203 I CB -1.751 36.253 38.000 0.006 0.000 1.034 203 I HN 0.027 nan 8.210 nan 0.000 0.405 204 S N -0.088 115.638 115.700 0.044 0.000 2.351 204 S HA -0.278 4.200 4.470 0.014 0.000 0.220 204 S C 2.223 176.849 174.600 0.044 0.000 1.035 204 S CA 1.604 59.831 58.200 0.045 0.000 1.031 204 S CB -0.643 62.592 63.200 0.058 0.000 0.928 204 S HN 0.468 nan 8.310 nan 0.000 0.433 205 Y N 2.210 122.482 120.300 -0.046 0.000 2.114 205 Y HA -0.173 4.385 4.550 0.013 0.000 0.282 205 Y C 2.428 178.249 175.900 -0.132 0.000 1.165 205 Y CA 2.137 60.160 58.100 -0.128 0.000 1.148 205 Y CB -0.429 37.831 38.460 -0.333 0.000 0.972 205 Y HN 0.194 nan 8.280 nan 0.000 0.504 206 R N -0.203 120.194 120.500 -0.172 0.000 2.066 206 R HA -0.192 4.156 4.340 0.014 0.000 0.232 206 R C 2.175 178.358 176.300 -0.196 0.000 1.131 206 R CA 1.547 57.514 56.100 -0.220 0.000 0.955 206 R CB -0.631 29.631 30.300 -0.064 0.000 0.851 206 R HN 0.415 nan 8.270 nan 0.000 0.432 207 N N 0.511 119.144 118.700 -0.112 0.000 2.069 207 N HA -0.193 4.555 4.740 0.014 0.000 0.191 207 N C 1.678 177.126 175.510 -0.103 0.000 1.031 207 N CA 1.807 54.809 53.050 -0.079 0.000 0.852 207 N CB -0.145 38.321 38.487 -0.035 0.000 1.018 207 N HN 0.229 nan 8.380 nan 0.000 0.423 208 A N 0.949 123.695 122.820 -0.124 0.000 1.869 208 A HA -0.198 4.130 4.320 0.014 0.000 0.218 208 A C 2.107 179.577 177.584 -0.190 0.000 1.203 208 A CA 1.807 53.766 52.037 -0.131 0.000 0.638 208 A CB -0.979 17.942 19.000 -0.132 0.000 0.831 208 A HN 0.373 nan 8.150 nan 0.000 0.450 209 I N -0.209 120.168 120.570 -0.321 0.000 2.252 209 I HA -0.208 3.970 4.170 0.014 0.000 0.245 209 I C 3.011 179.028 176.117 -0.168 0.000 1.102 209 I CA 1.305 62.431 61.300 -0.291 0.000 1.385 209 I CB -1.854 35.932 38.000 -0.357 0.000 1.064 209 I HN 0.387 nan 8.210 nan 0.000 0.414 210 A N 0.919 123.650 122.820 -0.148 0.000 1.903 210 A HA -0.258 4.071 4.320 0.014 0.000 0.219 210 A C 2.490 180.034 177.584 -0.066 0.000 1.191 210 A CA 1.742 53.726 52.037 -0.088 0.000 0.638 210 A CB -0.604 18.351 19.000 -0.075 0.000 0.823 210 A HN 0.247 nan 8.150 nan 0.000 0.451 211 R N -0.948 119.511 120.500 -0.068 0.000 2.092 211 R HA -0.027 4.321 4.340 0.014 0.000 0.231 211 R C 1.938 178.212 176.300 -0.043 0.000 1.119 211 R CA 0.889 56.962 56.100 -0.045 0.000 0.970 211 R CB -0.642 29.638 30.300 -0.034 0.000 0.864 211 R HN 0.461 nan 8.270 nan 0.000 0.440 212 L N 0.609 121.793 121.223 -0.064 0.000 2.275 212 L HA -0.056 4.292 4.340 0.014 0.000 0.215 212 L C 1.931 178.776 176.870 -0.043 0.000 1.119 212 L CA 1.416 56.219 54.840 -0.061 0.000 0.790 212 L CB -0.963 41.033 42.059 -0.104 0.000 0.919 212 L HN 0.064 nan 8.230 nan 0.000 0.443 213 S N -0.739 114.938 115.700 -0.039 0.000 2.489 213 S HA 0.137 4.615 4.470 0.014 0.000 0.228 213 S C 1.069 175.669 174.600 0.000 0.000 0.995 213 S CA -0.044 58.148 58.200 -0.012 0.000 0.934 213 S CB 0.107 63.298 63.200 -0.014 0.000 0.771 213 S HN 0.222 nan 8.310 nan 0.000 0.522 214 I N 3.211 123.776 120.570 -0.007 0.000 2.529 214 I HA 0.248 4.426 4.170 0.014 0.000 0.284 214 I C -0.320 175.799 176.117 0.004 0.000 1.082 214 I CA -0.355 60.945 61.300 -0.001 0.000 1.406 214 I CB 0.654 38.651 38.000 -0.005 0.000 1.405 214 I HN 0.105 nan 8.210 nan 0.000 0.548 215 L N 0.000 121.229 121.223 0.009 0.000 2.949 215 L HA 0.000 4.348 4.340 0.014 0.000 0.249 215 L CA 0.000 54.847 54.840 0.011 0.000 0.813 215 L CB 0.000 42.071 42.059 0.019 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502