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 1qx3_1_A DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIEX XXXXXXXXXX DATA SEQUENCE HKIPVDADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYH 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.440 175.510 -0.116 0.000 1.280 35 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 35 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 36 S N 0.440 116.084 115.700 -0.094 0.000 2.557 36 S HA 0.514 4.990 4.470 0.011 0.000 0.291 36 S C -1.012 173.551 174.600 -0.061 0.000 1.116 36 S CA -0.306 57.861 58.200 -0.054 0.000 0.992 36 S CB 0.865 64.126 63.200 0.103 0.000 1.028 36 S HN 0.156 nan 8.310 nan 0.000 0.484 37 Y N 2.992 123.285 120.300 -0.012 0.000 2.702 37 Y HA 0.133 4.689 4.550 0.011 0.000 0.336 37 Y C 1.067 176.964 175.900 -0.006 0.000 1.235 37 Y CA 0.414 58.506 58.100 -0.015 0.000 1.492 37 Y CB 0.450 38.878 38.460 -0.053 0.000 1.308 37 Y HN 0.563 nan 8.280 nan 0.000 0.589 38 K N 3.916 124.447 120.400 0.220 0.000 2.363 38 K HA 0.094 4.421 4.320 0.011 0.000 0.289 38 K C -0.199 176.493 176.600 0.153 0.000 1.063 38 K CA -0.089 56.268 56.287 0.117 0.000 0.967 38 K CB 0.119 32.693 32.500 0.122 0.000 0.987 38 K HN 0.644 nan 8.250 nan 0.000 0.473 39 M N 3.693 123.297 119.600 0.007 0.000 2.589 39 M HA 0.065 4.552 4.480 0.011 0.000 0.344 39 M C -0.409 175.844 176.300 -0.078 0.000 1.168 39 M CA 0.041 55.345 55.300 0.006 0.000 0.956 39 M CB 0.164 32.742 32.600 -0.037 0.000 1.370 39 M HN 0.557 nan 8.290 nan 0.000 0.518 40 D N -1.382 118.904 120.400 -0.189 0.000 2.388 40 D HA 0.066 4.712 4.640 0.011 0.000 0.221 40 D C 0.114 176.350 176.300 -0.107 0.000 1.133 40 D CA -0.220 53.622 54.000 -0.264 0.000 0.831 40 D CB -0.257 40.204 40.800 -0.565 0.000 0.962 40 D HN 0.070 nan 8.370 nan 0.000 0.502 41 Y N 0.843 121.097 120.300 -0.076 0.000 2.394 41 Y HA 0.147 4.704 4.550 0.010 0.000 0.351 41 Y C -0.778 175.104 175.900 -0.028 0.000 1.272 41 Y CA -1.561 56.516 58.100 -0.038 0.000 1.508 41 Y CB -0.049 38.394 38.460 -0.029 0.000 1.369 41 Y HN -0.148 nan 8.280 nan 0.000 0.639 42 P HA -0.160 nan 4.420 nan 0.000 0.216 42 P C -0.855 176.480 177.300 0.058 0.000 1.153 42 P CA 1.760 64.908 63.100 0.081 0.000 0.858 42 P CB 0.246 31.992 31.700 0.076 0.000 0.789 43 E N -2.131 118.106 120.200 0.062 0.000 2.256 43 E HA 0.283 4.639 4.350 0.011 0.000 0.267 43 E C 0.649 177.221 176.600 -0.045 0.000 0.892 43 E CA -0.826 55.574 56.400 -0.000 0.000 0.775 43 E CB 1.194 30.894 29.700 -0.001 0.000 1.207 43 E HN -0.189 nan 8.360 nan 0.000 0.420 44 M N 0.743 120.244 119.600 -0.166 0.000 2.200 44 M HA 0.082 4.568 4.480 0.011 0.000 0.265 44 M C 0.889 177.019 176.300 -0.282 0.000 1.066 44 M CA 1.385 56.473 55.300 -0.352 0.000 1.127 44 M CB -0.800 31.326 32.600 -0.790 0.000 1.379 44 M HN 0.888 nan 8.290 nan 0.000 0.420 45 G N -0.127 108.591 108.800 -0.138 0.000 2.353 45 G HA2 0.117 4.083 3.960 0.011 0.000 0.424 45 G HA3 0.117 4.083 3.960 0.011 0.000 0.424 45 G C -1.748 173.309 174.900 0.263 0.000 1.320 45 G CA -1.096 44.074 45.100 0.117 0.000 0.995 45 G HN 0.112 nan 8.290 nan 0.000 0.580 46 L N -0.270 121.128 121.223 0.292 0.000 2.375 46 L HA 0.675 5.022 4.340 0.011 0.000 0.271 46 L C 0.694 177.527 176.870 -0.062 0.000 1.107 46 L CA -0.370 54.587 54.840 0.195 0.000 0.806 46 L CB 1.533 43.777 42.059 0.308 0.000 1.146 46 L HN 0.961 nan 8.230 nan 0.000 0.447 47 C N 5.576 124.776 119.300 -0.168 0.000 2.521 47 C HA 0.507 4.974 4.460 0.011 0.000 0.291 47 C C -0.378 174.379 174.990 -0.388 0.000 1.074 47 C CA -0.877 57.839 59.018 -0.503 0.000 1.495 47 C CB -1.050 26.337 27.740 -0.588 0.000 1.862 47 C HN 0.495 nan 8.230 nan 0.000 0.418 48 I N 6.548 126.863 120.570 -0.424 0.000 2.396 48 I HA 0.315 4.492 4.170 0.011 0.000 0.289 48 I C 0.265 176.224 176.117 -0.262 0.000 1.056 48 I CA -0.039 61.123 61.300 -0.230 0.000 1.365 48 I CB 0.747 38.695 38.000 -0.087 0.000 1.407 48 I HN 0.543 nan 8.210 nan 0.000 0.509 49 I N 7.455 127.920 120.570 -0.175 0.000 2.382 49 I HA 0.309 4.486 4.170 0.011 0.000 0.285 49 I C -0.360 175.714 176.117 -0.072 0.000 1.007 49 I CA -0.638 60.573 61.300 -0.148 0.000 1.142 49 I CB 1.446 39.363 38.000 -0.139 0.000 1.289 49 I HN 0.294 nan 8.210 nan 0.000 0.453 50 I N 5.972 126.515 120.570 -0.045 0.000 2.297 50 I HA 0.180 4.357 4.170 0.011 0.000 0.291 50 I C 0.143 176.252 176.117 -0.012 0.000 1.033 50 I CA -0.018 61.275 61.300 -0.012 0.000 1.253 50 I CB 0.646 38.661 38.000 0.025 0.000 1.396 50 I HN 0.434 nan 8.210 nan 0.000 0.476 51 N N 5.571 124.256 118.700 -0.025 0.000 2.621 51 N HA 0.281 5.028 4.740 0.011 0.000 0.237 51 N C -1.099 174.375 175.510 -0.059 0.000 0.997 51 N CA -0.423 52.610 53.050 -0.028 0.000 0.918 51 N CB 0.348 38.819 38.487 -0.026 0.000 1.122 51 N HN 0.298 nan 8.380 nan 0.000 0.510 52 N N 2.658 121.315 118.700 -0.072 0.000 2.462 52 N HA 0.119 4.865 4.740 0.011 0.000 0.242 52 N C 0.548 175.938 175.510 -0.200 0.000 1.010 52 N CA -0.155 52.761 53.050 -0.222 0.000 0.939 52 N CB 1.735 40.035 38.487 -0.312 0.000 1.127 52 N HN 0.592 nan 8.380 nan 0.000 0.509 53 K N 1.816 122.103 120.400 -0.187 0.000 2.172 53 K HA 0.176 4.503 4.320 0.011 0.000 0.203 53 K C -0.271 176.346 176.600 0.028 0.000 1.040 53 K CA 0.464 56.734 56.287 -0.029 0.000 0.974 53 K CB 0.365 32.856 32.500 -0.015 0.000 0.857 53 K HN 0.376 nan 8.250 nan 0.000 0.464 54 N N 0.728 119.363 118.700 -0.108 0.000 2.421 54 N HA 0.212 4.958 4.740 0.011 0.000 0.285 54 N C -1.191 174.231 175.510 -0.146 0.000 1.027 54 N CA -0.137 52.924 53.050 0.018 0.000 0.918 54 N CB 1.080 39.577 38.487 0.016 0.000 1.152 54 N HN -0.055 nan 8.380 nan 0.000 0.485 55 F N -0.223 119.780 119.950 0.089 0.000 2.522 55 F HA 0.245 4.778 4.527 0.009 0.000 0.324 55 F C 1.162 177.054 175.800 0.153 0.000 1.077 55 F CA -0.901 57.172 58.000 0.122 0.000 0.944 55 F CB 0.775 39.851 39.000 0.127 0.000 1.175 55 F HN 0.383 nan 8.300 nan 0.000 0.468 56 H N 2.037 121.228 119.070 0.201 0.000 3.094 56 H HA -0.073 4.489 4.556 0.010 0.000 0.320 56 H C 1.236 176.634 175.328 0.117 0.000 1.000 56 H CA -0.069 56.055 56.048 0.126 0.000 1.413 56 H CB 0.892 30.717 29.762 0.105 0.000 1.405 56 H HN 0.648 nan 8.280 nan 0.000 0.586 57 K N 2.415 122.917 120.400 0.170 0.000 2.286 57 K HA -0.160 4.167 4.320 0.011 0.000 0.203 57 K C 1.823 178.298 176.600 -0.209 0.000 1.045 57 K CA 1.563 57.840 56.287 -0.016 0.000 0.935 57 K CB -0.121 32.397 32.500 0.030 0.000 0.737 57 K HN 0.567 nan 8.250 nan 0.000 0.460 58 S N -1.460 113.880 115.700 -0.600 0.000 2.720 58 S HA -0.043 4.433 4.470 0.011 0.000 0.222 58 S C 1.300 175.791 174.600 -0.182 0.000 0.958 58 S CA 0.840 58.767 58.200 -0.456 0.000 0.943 58 S CB -0.389 62.398 63.200 -0.689 0.000 0.779 58 S HN 0.454 nan 8.310 nan 0.000 0.526 59 T N -4.363 110.137 114.554 -0.090 0.000 2.955 59 T HA 0.507 4.863 4.350 0.011 0.000 0.251 59 T C 1.683 176.336 174.700 -0.079 0.000 1.002 59 T CA 0.714 62.806 62.100 -0.013 0.000 0.970 59 T CB -0.209 68.716 68.868 0.095 0.000 1.091 59 T HN 1.110 nan 8.240 nan 0.000 0.495 60 G N 2.073 110.822 108.800 -0.086 0.000 2.184 60 G HA2 -0.231 3.735 3.960 0.011 0.000 0.264 60 G HA3 -0.231 3.735 3.960 0.011 0.000 0.264 60 G C 0.169 174.959 174.900 -0.183 0.000 0.975 60 G CA 0.318 45.349 45.100 -0.114 0.000 0.642 60 G HN 0.502 nan 8.290 nan 0.000 0.536 61 M N 1.514 120.977 119.600 -0.229 0.000 2.219 61 M HA 0.308 4.794 4.480 0.011 0.000 0.353 61 M C 1.088 177.252 176.300 -0.226 0.000 1.304 61 M CA 0.292 55.330 55.300 -0.437 0.000 1.115 61 M CB 0.446 32.645 32.600 -0.668 0.000 1.664 61 M HN 0.236 nan 8.290 nan 0.000 0.459 62 T N 1.847 116.257 114.554 -0.240 0.000 2.828 62 T HA 0.140 4.496 4.350 0.011 0.000 0.290 62 T C 0.306 175.089 174.700 0.138 0.000 1.019 62 T CA -0.338 61.741 62.100 -0.035 0.000 1.031 62 T CB 0.667 69.501 68.868 -0.057 0.000 1.001 62 T HN 0.722 nan 8.240 nan 0.000 0.531 63 S N 1.279 117.065 115.700 0.144 0.000 2.548 63 S HA 0.278 4.754 4.470 0.011 0.000 0.277 63 S C 0.232 174.914 174.600 0.136 0.000 1.315 63 S CA -0.543 57.773 58.200 0.194 0.000 1.050 63 S CB 0.053 63.331 63.200 0.130 0.000 0.918 63 S HN 0.633 nan 8.310 nan 0.000 0.497 64 R N 3.368 123.949 120.500 0.135 0.000 3.235 64 R HA 0.149 4.495 4.340 0.011 0.000 0.232 64 R C 0.258 176.580 176.300 0.037 0.000 1.475 64 R CA -0.209 55.903 56.100 0.019 0.000 1.405 64 R CB 0.042 30.313 30.300 -0.048 0.000 1.266 64 R HN 0.721 nan 8.270 nan 0.000 0.650 65 S N 0.070 115.796 115.700 0.043 0.000 2.549 65 S HA 0.291 4.768 4.470 0.011 0.000 0.283 65 S C 1.323 175.951 174.600 0.047 0.000 1.320 65 S CA 0.181 58.410 58.200 0.047 0.000 1.058 65 S CB 1.397 64.628 63.200 0.052 0.000 0.882 65 S HN 0.801 nan 8.310 nan 0.000 0.498 66 G N 1.695 110.524 108.800 0.048 0.000 2.175 66 G HA2 -0.329 3.638 3.960 0.011 0.000 0.244 66 G HA3 -0.329 3.638 3.960 0.011 0.000 0.244 66 G C 0.847 175.776 174.900 0.047 0.000 0.982 66 G CA 0.609 45.742 45.100 0.055 0.000 0.641 66 G HN 1.086 nan 8.290 nan 0.000 0.527 67 T N 0.016 114.590 114.554 0.033 0.000 2.833 67 T HA -0.048 4.309 4.350 0.011 0.000 0.269 67 T C 1.973 176.687 174.700 0.024 0.000 1.054 67 T CA 2.145 64.259 62.100 0.025 0.000 1.135 67 T CB -0.333 68.543 68.868 0.013 0.000 0.869 67 T HN 0.304 nan 8.240 nan 0.000 0.466 68 D N 0.550 120.964 120.400 0.023 0.000 2.182 68 D HA -0.066 4.581 4.640 0.011 0.000 0.201 68 D C 2.140 178.454 176.300 0.023 0.000 0.986 68 D CA 0.733 54.744 54.000 0.018 0.000 0.847 68 D CB -0.375 40.435 40.800 0.017 0.000 0.942 68 D HN 0.323 nan 8.370 nan 0.000 0.467 69 V N 1.183 121.117 119.914 0.034 0.000 2.407 69 V HA -0.209 3.917 4.120 0.011 0.000 0.248 69 V C 1.871 177.988 176.094 0.038 0.000 1.055 69 V CA 1.607 63.931 62.300 0.039 0.000 1.049 69 V CB -0.322 31.534 31.823 0.055 0.000 0.662 69 V HN 0.084 nan 8.190 nan 0.000 0.455 70 D N 0.499 120.922 120.400 0.040 0.000 2.097 70 D HA -0.099 4.548 4.640 0.011 0.000 0.197 70 D C 2.281 178.595 176.300 0.024 0.000 0.984 70 D CA 1.681 55.703 54.000 0.037 0.000 0.826 70 D CB -0.424 40.401 40.800 0.041 0.000 0.973 70 D HN 0.405 nan 8.370 nan 0.000 0.460 71 A N 1.066 123.895 122.820 0.015 0.000 1.908 71 A HA -0.127 4.200 4.320 0.011 0.000 0.218 71 A C 2.298 179.885 177.584 0.006 0.000 1.181 71 A CA 2.554 54.592 52.037 0.001 0.000 0.627 71 A CB -0.763 18.234 19.000 -0.005 0.000 0.818 71 A HN 0.252 nan 8.150 nan 0.000 0.445 72 A N -0.424 122.403 122.820 0.012 0.000 1.930 72 A HA -0.174 4.152 4.320 0.011 0.000 0.217 72 A C 1.996 179.591 177.584 0.018 0.000 1.175 72 A CA 1.648 53.693 52.037 0.014 0.000 0.627 72 A CB -0.767 18.242 19.000 0.014 0.000 0.815 72 A HN 0.736 nan 8.150 nan 0.000 0.443 73 N N -0.456 118.257 118.700 0.021 0.000 2.106 73 N HA -0.080 4.666 4.740 0.011 0.000 0.188 73 N C 1.739 177.267 175.510 0.030 0.000 1.029 73 N CA 1.054 54.115 53.050 0.019 0.000 0.848 73 N CB -0.155 38.345 38.487 0.021 0.000 1.007 73 N HN 0.454 nan 8.380 nan 0.000 0.423 74 L N 0.816 122.070 121.223 0.050 0.000 2.056 74 L HA -0.128 4.218 4.340 0.011 0.000 0.207 74 L C 2.736 179.699 176.870 0.155 0.000 1.078 74 L CA 0.895 55.809 54.840 0.124 0.000 0.749 74 L CB -0.424 41.674 42.059 0.066 0.000 0.901 74 L HN 0.225 nan 8.230 nan 0.000 0.433 75 R N 0.231 120.768 120.500 0.062 0.000 2.083 75 R HA -0.258 4.088 4.340 0.011 0.000 0.237 75 R C 2.263 178.603 176.300 0.066 0.000 1.137 75 R CA 2.106 58.235 56.100 0.049 0.000 0.951 75 R CB -0.094 30.215 30.300 0.016 0.000 0.851 75 R HN 0.226 nan 8.270 nan 0.000 0.434 76 E N -0.276 119.947 120.200 0.039 0.000 2.047 76 E HA -0.102 4.254 4.350 0.011 0.000 0.191 76 E C 1.716 178.313 176.600 -0.004 0.000 0.987 76 E CA 2.180 58.590 56.400 0.016 0.000 0.799 76 E CB -0.321 29.379 29.700 0.001 0.000 0.752 76 E HN 0.282 nan 8.360 nan 0.000 0.449 77 T N 0.004 114.542 114.554 -0.026 0.000 2.652 77 T HA -0.151 4.205 4.350 0.011 0.000 0.267 77 T C 1.421 175.981 174.700 -0.233 0.000 1.039 77 T CA 1.657 63.668 62.100 -0.149 0.000 1.153 77 T CB -0.515 68.226 68.868 -0.212 0.000 0.863 77 T HN 0.165 nan 8.240 nan 0.000 0.428 78 F N 0.951 120.830 119.950 -0.119 0.000 2.502 78 F HA 0.161 4.693 4.527 0.010 0.000 0.298 78 F C 2.466 178.273 175.800 0.011 0.000 1.111 78 F CA 0.347 58.285 58.000 -0.103 0.000 1.445 78 F CB -0.251 38.626 39.000 -0.204 0.000 1.081 78 F HN -0.019 nan 8.300 nan 0.000 0.558 79 R N 0.618 121.191 120.500 0.122 0.000 2.075 79 R HA -0.145 4.201 4.340 0.011 0.000 0.232 79 R C 1.932 178.256 176.300 0.041 0.000 1.126 79 R CA 1.500 57.649 56.100 0.081 0.000 0.963 79 R CB -0.288 30.040 30.300 0.045 0.000 0.858 79 R HN 0.192 nan 8.270 nan 0.000 0.435 80 N N 0.639 119.337 118.700 -0.003 0.000 2.381 80 N HA -0.110 4.636 4.740 0.011 0.000 0.182 80 N C 1.362 176.858 175.510 -0.023 0.000 1.025 80 N CA 0.857 53.892 53.050 -0.025 0.000 0.888 80 N CB 0.092 38.546 38.487 -0.055 0.000 0.965 80 N HN 0.315 nan 8.380 nan 0.000 0.438 81 L N 0.757 121.967 121.223 -0.023 0.000 2.591 81 L HA 0.118 4.464 4.340 0.011 0.000 0.228 81 L C 0.160 177.039 176.870 0.016 0.000 1.133 81 L CA 0.098 54.940 54.840 0.002 0.000 0.880 81 L CB 0.055 42.073 42.059 -0.069 0.000 1.033 81 L HN -0.071 nan 8.230 nan 0.000 0.450 82 K N -1.549 118.861 120.400 0.017 0.000 3.251 82 K HA -0.196 4.131 4.320 0.011 0.000 0.282 82 K C -0.824 175.703 176.600 -0.122 0.000 1.201 82 K CA 0.753 57.014 56.287 -0.044 0.000 0.827 82 K CB -2.510 29.946 32.500 -0.073 0.000 1.286 82 K HN 0.225 nan 8.250 nan 0.000 0.503 83 Y N 1.047 121.372 120.300 0.041 0.000 2.335 83 Y HA 0.245 4.801 4.550 0.010 0.000 0.323 83 Y C 1.187 177.096 175.900 0.015 0.000 1.224 83 Y CA -0.526 57.597 58.100 0.037 0.000 1.241 83 Y CB 1.016 39.514 38.460 0.063 0.000 1.235 83 Y HN 0.038 nan 8.280 nan 0.000 0.492 84 E N 2.505 122.799 120.200 0.157 0.000 1.996 84 E HA 0.289 4.645 4.350 0.011 0.000 0.280 84 E C -1.358 175.285 176.600 0.071 0.000 1.092 84 E CA -0.328 56.124 56.400 0.087 0.000 0.862 84 E CB 0.364 30.103 29.700 0.064 0.000 1.066 84 E HN 0.393 nan 8.360 nan 0.000 0.396 85 V N 5.529 125.472 119.914 0.049 0.000 2.546 85 V HA 0.310 4.437 4.120 0.011 0.000 0.284 85 V C 0.308 176.394 176.094 -0.014 0.000 1.050 85 V CA -0.186 62.111 62.300 -0.005 0.000 0.981 85 V CB 1.179 33.005 31.823 0.005 0.000 0.990 85 V HN 0.637 nan 8.190 nan 0.000 0.474 86 R N 3.485 123.961 120.500 -0.040 0.000 2.483 86 R HA 0.430 4.777 4.340 0.011 0.000 0.303 86 R C -1.159 175.117 176.300 -0.041 0.000 0.987 86 R CA -0.659 55.427 56.100 -0.024 0.000 0.881 86 R CB 1.462 31.760 30.300 -0.004 0.000 1.177 86 R HN 0.664 nan 8.270 nan 0.000 0.451 87 N N 2.180 120.861 118.700 -0.030 0.000 2.419 87 N HA 0.252 4.998 4.740 0.011 0.000 0.277 87 N C -1.029 174.466 175.510 -0.024 0.000 1.006 87 N CA -0.463 52.566 53.050 -0.034 0.000 0.923 87 N CB 1.086 39.556 38.487 -0.027 0.000 1.140 87 N HN 0.095 nan 8.380 nan 0.000 0.488 88 K N 1.803 122.188 120.400 -0.025 0.000 2.376 88 K HA 0.434 4.760 4.320 0.011 0.000 0.257 88 K C -0.977 175.606 176.600 -0.027 0.000 0.939 88 K CA -0.709 55.566 56.287 -0.019 0.000 0.809 88 K CB 1.584 34.079 32.500 -0.008 0.000 1.121 88 K HN 0.549 nan 8.250 nan 0.000 0.425 89 N N 1.376 120.057 118.700 -0.033 0.000 2.370 89 N HA 0.207 4.953 4.740 0.011 0.000 0.303 89 N C -1.340 174.130 175.510 -0.067 0.000 1.103 89 N CA -0.578 52.443 53.050 -0.047 0.000 0.848 89 N CB 0.859 39.321 38.487 -0.041 0.000 1.235 89 N HN 0.387 nan 8.380 nan 0.000 0.496 90 D N 0.939 121.275 120.400 -0.107 0.000 2.980 90 D HA -0.190 4.456 4.640 0.011 0.000 0.218 90 D C -0.784 175.451 176.300 -0.109 0.000 1.225 90 D CA 0.914 54.820 54.000 -0.156 0.000 0.804 90 D CB -0.594 40.120 40.800 -0.143 0.000 0.906 90 D HN 0.369 nan 8.370 nan 0.000 0.396 91 L N 0.488 121.659 121.223 -0.087 0.000 2.344 91 L HA 0.409 4.755 4.340 0.011 0.000 0.272 91 L C 1.537 178.392 176.870 -0.025 0.000 1.035 91 L CA -0.779 54.037 54.840 -0.040 0.000 0.807 91 L CB 1.552 43.607 42.059 -0.008 0.000 1.237 91 L HN 0.141 nan 8.230 nan 0.000 0.442 92 T N -2.291 112.263 114.554 -0.001 0.000 2.847 92 T HA 0.225 4.581 4.350 0.011 0.000 0.279 92 T C 1.199 175.931 174.700 0.053 0.000 0.984 92 T CA -0.757 61.361 62.100 0.029 0.000 0.988 92 T CB 1.020 69.903 68.868 0.024 0.000 1.040 92 T HN 0.754 nan 8.240 nan 0.000 0.528 93 R N 1.164 121.709 120.500 0.074 0.000 2.117 93 R HA -0.159 4.187 4.340 0.011 0.000 0.243 93 R C 1.633 177.972 176.300 0.065 0.000 1.143 93 R CA 1.757 57.901 56.100 0.072 0.000 0.968 93 R CB -0.650 29.688 30.300 0.063 0.000 0.863 93 R HN 0.818 nan 8.270 nan 0.000 0.444 94 E N 1.679 121.911 120.200 0.054 0.000 2.112 94 E HA -0.133 4.223 4.350 0.011 0.000 0.190 94 E C 1.671 178.298 176.600 0.044 0.000 0.979 94 E CA 0.970 57.400 56.400 0.049 0.000 0.814 94 E CB -0.263 29.459 29.700 0.037 0.000 0.762 94 E HN 0.588 nan 8.360 nan 0.000 0.460 95 E N 1.024 121.245 120.200 0.034 0.000 2.110 95 E HA -0.091 4.266 4.350 0.011 0.000 0.193 95 E C 2.321 178.945 176.600 0.039 0.000 0.988 95 E CA 0.890 57.305 56.400 0.025 0.000 0.804 95 E CB -0.175 29.533 29.700 0.013 0.000 0.745 95 E HN 0.255 nan 8.360 nan 0.000 0.458 96 I N 0.603 121.209 120.570 0.061 0.000 2.113 96 I HA -0.279 3.897 4.170 0.011 0.000 0.238 96 I C 2.402 178.591 176.117 0.120 0.000 1.070 96 I CA 0.908 62.264 61.300 0.093 0.000 1.332 96 I CB -0.361 37.704 38.000 0.109 0.000 1.044 96 I HN -0.009 nan 8.210 nan 0.000 0.402 97 V N 0.723 120.718 119.914 0.134 0.000 2.282 97 V HA -0.316 3.810 4.120 0.011 0.000 0.249 97 V C 2.545 178.670 176.094 0.051 0.000 1.057 97 V CA 2.291 64.709 62.300 0.197 0.000 1.032 97 V CB -0.680 31.264 31.823 0.202 0.000 0.645 97 V HN 0.429 nan 8.190 nan 0.000 0.447 98 E N 0.143 120.347 120.200 0.008 0.000 2.077 98 E HA -0.211 4.145 4.350 0.011 0.000 0.193 98 E C 1.916 178.453 176.600 -0.106 0.000 0.989 98 E CA 1.271 57.629 56.400 -0.070 0.000 0.800 98 E CB -0.508 29.174 29.700 -0.029 0.000 0.746 98 E HN 0.427 nan 8.360 nan 0.000 0.452 99 L N -0.070 121.135 121.223 -0.031 0.000 2.012 99 L HA -0.168 4.178 4.340 0.011 0.000 0.210 99 L C 2.044 178.910 176.870 -0.007 0.000 1.073 99 L CA 1.921 56.759 54.840 -0.003 0.000 0.748 99 L CB -0.574 41.513 42.059 0.047 0.000 0.891 99 L HN 0.196 nan 8.230 nan 0.000 0.431 100 M N -0.788 118.819 119.600 0.011 0.000 2.159 100 M HA -0.178 4.308 4.480 0.011 0.000 0.263 100 M C 2.454 178.489 176.300 -0.441 0.000 1.063 100 M CA 1.558 56.899 55.300 0.069 0.000 1.110 100 M CB -1.287 31.526 32.600 0.355 0.000 1.374 100 M HN 0.368 nan 8.290 nan 0.000 0.411 101 R N 0.657 120.632 120.500 -0.875 0.000 2.083 101 R HA -0.176 4.170 4.340 0.011 0.000 0.237 101 R C 1.571 177.575 176.300 -0.493 0.000 1.137 101 R CA 1.887 57.334 56.100 -1.089 0.000 0.951 101 R CB -0.081 29.710 30.300 -0.849 0.000 0.851 101 R HN 0.302 nan 8.270 nan 0.000 0.434 102 D N -0.212 120.017 120.400 -0.284 0.000 2.178 102 D HA -0.112 4.535 4.640 0.011 0.000 0.202 102 D C 1.941 178.179 176.300 -0.102 0.000 0.974 102 D CA 1.000 54.907 54.000 -0.155 0.000 0.841 102 D CB -0.050 40.694 40.800 -0.092 0.000 0.953 102 D HN 0.129 nan 8.370 nan 0.000 0.478 103 V N 1.493 121.373 119.914 -0.058 0.000 2.358 103 V HA -0.204 3.922 4.120 0.011 0.000 0.246 103 V C 2.601 178.731 176.094 0.059 0.000 1.047 103 V CA 1.898 64.242 62.300 0.074 0.000 1.035 103 V CB -0.655 31.319 31.823 0.251 0.000 0.658 103 V HN 0.262 nan 8.190 nan 0.000 0.452 104 S N -0.060 115.499 115.700 -0.235 0.000 2.447 104 S HA -0.140 4.336 4.470 0.011 0.000 0.233 104 S C 1.712 176.215 174.600 -0.161 0.000 1.006 104 S CA 0.967 58.918 58.200 -0.415 0.000 0.957 104 S CB -0.395 62.287 63.200 -0.863 0.000 0.773 104 S HN 0.642 nan 8.310 nan 0.000 0.507 105 K N 0.925 121.244 120.400 -0.135 0.000 2.444 105 K HA 0.230 4.557 4.320 0.011 0.000 0.193 105 K C 0.483 177.051 176.600 -0.055 0.000 1.024 105 K CA 0.112 56.346 56.287 -0.087 0.000 1.077 105 K CB 0.189 32.626 32.500 -0.104 0.000 0.833 105 K HN 0.568 nan 8.250 nan 0.000 0.517 106 E N 1.146 121.319 120.200 -0.045 0.000 2.342 106 E HA 0.006 4.362 4.350 0.011 0.000 0.257 106 E C -0.563 175.939 176.600 -0.163 0.000 1.150 106 E CA -0.288 56.025 56.400 -0.146 0.000 0.926 106 E CB 0.627 30.158 29.700 -0.280 0.000 1.074 106 E HN -0.033 nan 8.360 nan 0.000 0.449 107 D N 0.821 121.091 120.400 -0.216 0.000 2.396 107 D HA 0.051 4.697 4.640 0.011 0.000 0.225 107 D C -0.333 175.830 176.300 -0.228 0.000 1.121 107 D CA -0.087 53.833 54.000 -0.135 0.000 0.853 107 D CB 0.261 41.014 40.800 -0.080 0.000 1.043 107 D HN 0.462 nan 8.370 nan 0.000 0.500 108 H N 2.350 121.392 119.070 -0.047 0.000 2.537 108 H HA 0.109 4.671 4.556 0.010 0.000 0.295 108 H C 1.413 176.687 175.328 -0.091 0.000 1.054 108 H CA -0.182 55.829 56.048 -0.062 0.000 1.156 108 H CB 0.592 30.307 29.762 -0.077 0.000 1.468 108 H HN 0.298 nan 8.280 nan 0.000 0.551 109 S N 1.097 116.808 115.700 0.020 0.000 2.365 109 S HA -0.151 4.325 4.470 0.011 0.000 0.225 109 S C 1.755 176.377 174.600 0.035 0.000 1.039 109 S CA 1.433 59.647 58.200 0.023 0.000 1.033 109 S CB 0.084 63.312 63.200 0.045 0.000 0.887 109 S HN 0.302 nan 8.310 nan 0.000 0.447 110 K N 0.928 121.356 120.400 0.047 0.000 2.476 110 K HA 0.194 4.520 4.320 0.011 0.000 0.196 110 K C 0.127 176.756 176.600 0.048 0.000 1.025 110 K CA 0.147 56.503 56.287 0.115 0.000 1.138 110 K CB 0.219 32.767 32.500 0.082 0.000 0.860 110 K HN 0.229 nan 8.250 nan 0.000 0.515 111 R N -0.360 120.084 120.500 -0.093 0.000 2.346 111 R HA 0.258 4.605 4.340 0.011 0.000 0.311 111 R C 0.425 176.495 176.300 -0.384 0.000 0.983 111 R CA -0.243 55.789 56.100 -0.114 0.000 0.880 111 R CB 1.579 31.900 30.300 0.035 0.000 1.100 111 R HN -0.041 nan 8.270 nan 0.000 0.453 112 S N 0.561 116.117 115.700 -0.241 0.000 2.436 112 S HA -0.066 4.410 4.470 0.011 0.000 0.228 112 S C 0.769 175.242 174.600 -0.211 0.000 1.014 112 S CA 1.003 59.051 58.200 -0.252 0.000 0.950 112 S CB 0.085 63.294 63.200 0.013 0.000 0.784 112 S HN 0.818 nan 8.310 nan 0.000 0.504 113 S N -0.510 115.129 115.700 -0.101 0.000 2.724 113 S HA 0.706 5.182 4.470 0.011 0.000 0.278 113 S C -1.732 172.915 174.600 0.078 0.000 1.190 113 S CA -0.942 57.220 58.200 -0.063 0.000 0.860 113 S CB 1.188 64.372 63.200 -0.027 0.000 1.206 113 S HN 0.131 nan 8.310 nan 0.000 0.507 114 F N 0.628 120.453 119.950 -0.209 0.000 2.581 114 F HA 0.777 5.311 4.527 0.011 0.000 0.311 114 F C -1.727 173.801 175.800 -0.453 0.000 1.113 114 F CA -0.577 57.246 58.000 -0.295 0.000 0.935 114 F CB 1.909 40.640 39.000 -0.449 0.000 1.232 114 F HN 0.627 nan 8.300 nan 0.000 0.445 115 V N 4.710 123.814 119.914 -1.350 0.000 2.735 115 V HA 0.576 4.702 4.120 0.011 0.000 0.310 115 V C -1.139 173.983 176.094 -1.620 0.000 1.061 115 V CA -0.914 60.574 62.300 -1.354 0.000 0.913 115 V CB 1.715 32.834 31.823 -1.174 0.000 1.005 115 V HN 1.011 nan 8.190 nan 0.000 0.428 116 C N 5.208 123.717 119.300 -1.318 0.000 2.516 116 C HA 0.808 5.275 4.460 0.011 0.000 0.338 116 C C -0.846 173.828 174.990 -0.526 0.000 1.132 116 C CA -0.187 58.292 59.018 -0.899 0.000 1.310 116 C CB 0.645 27.885 27.740 -0.833 0.000 1.898 116 C HN 0.729 nan 8.230 nan 0.000 0.452 117 V N 7.313 127.003 119.914 -0.373 0.000 2.417 117 V HA 0.504 4.630 4.120 0.011 0.000 0.291 117 V C -0.219 175.831 176.094 -0.074 0.000 1.024 117 V CA -0.371 61.806 62.300 -0.204 0.000 0.861 117 V CB 1.494 33.174 31.823 -0.237 0.000 0.985 117 V HN 0.779 nan 8.190 nan 0.000 0.436 118 L N 6.276 127.508 121.223 0.014 0.000 2.305 118 L HA 0.623 4.969 4.340 0.011 0.000 0.284 118 L C -0.810 176.101 176.870 0.068 0.000 1.013 118 L CA -0.382 54.494 54.840 0.060 0.000 0.819 118 L CB 1.415 43.541 42.059 0.113 0.000 1.227 118 L HN 0.443 nan 8.230 nan 0.000 0.417 119 L N 4.199 125.456 121.223 0.057 0.000 2.345 119 L HA 0.707 5.054 4.340 0.011 0.000 0.274 119 L C -0.089 176.823 176.870 0.070 0.000 0.999 119 L CA -0.045 54.827 54.840 0.053 0.000 0.849 119 L CB 1.511 43.587 42.059 0.029 0.000 1.220 119 L HN 0.862 nan 8.230 nan 0.000 0.422 120 S N 0.282 116.031 115.700 0.081 0.000 2.627 120 S HA 0.347 4.823 4.470 0.011 0.000 0.270 120 S C -1.096 173.534 174.600 0.050 0.000 1.147 120 S CA -1.043 57.243 58.200 0.144 0.000 0.944 120 S CB 0.873 64.284 63.200 0.351 0.000 1.201 120 S HN 0.476 nan 8.310 nan 0.000 0.479 121 H N 0.496 119.658 119.070 0.153 0.000 2.603 121 H HA 0.710 5.272 4.556 0.010 0.000 0.370 121 H C 0.739 176.189 175.328 0.204 0.000 1.225 121 H CA 0.933 56.939 56.048 -0.070 0.000 1.410 121 H CB 0.966 30.408 29.762 -0.533 0.000 1.495 121 H HN 1.088 nan 8.280 nan 0.000 0.602 122 G N 0.093 109.087 108.800 0.323 0.000 2.550 122 G HA2 0.432 4.398 3.960 0.011 0.000 0.293 122 G HA3 0.432 4.398 3.960 0.011 0.000 0.293 122 G C -1.318 173.751 174.900 0.282 0.000 1.402 122 G CA -0.659 44.684 45.100 0.404 0.000 0.784 122 G HN 0.512 nan 8.290 nan 0.000 0.482 123 E N -0.941 119.387 120.200 0.214 0.000 2.456 123 E HA 0.371 4.728 4.350 0.011 0.000 0.276 123 E C -1.226 175.400 176.600 0.044 0.000 0.981 123 E CA -1.001 55.470 56.400 0.119 0.000 0.814 123 E CB 2.380 32.164 29.700 0.139 0.000 1.382 123 E HN 0.426 nan 8.360 nan 0.000 0.459 124 E N 0.125 120.324 120.200 -0.001 0.000 2.606 124 E HA 0.120 4.476 4.350 0.011 0.000 0.248 124 E C 0.630 177.204 176.600 -0.044 0.000 1.005 124 E CA 1.678 58.051 56.400 -0.045 0.000 0.946 124 E CB -0.209 29.452 29.700 -0.065 0.000 0.928 124 E HN 0.721 nan 8.360 nan 0.000 0.494 125 G N 3.645 112.418 108.800 -0.044 0.000 2.179 125 G HA2 -0.264 3.702 3.960 0.011 0.000 0.260 125 G HA3 -0.264 3.702 3.960 0.011 0.000 0.260 125 G C 0.305 175.191 174.900 -0.024 0.000 0.977 125 G CA 0.437 45.514 45.100 -0.039 0.000 0.641 125 G HN 0.873 nan 8.290 nan 0.000 0.533 126 I N -2.019 118.547 120.570 -0.006 0.000 2.894 126 I HA 0.863 5.039 4.170 0.011 0.000 0.302 126 I C -0.523 175.604 176.117 0.017 0.000 1.188 126 I CA -2.103 59.174 61.300 -0.039 0.000 1.014 126 I CB 2.122 40.035 38.000 -0.144 0.000 1.242 126 I HN 0.315 nan 8.210 nan 0.000 0.430 127 I N 0.762 121.335 120.570 0.006 0.000 2.608 127 I HA 0.620 4.796 4.170 0.011 0.000 0.295 127 I C -1.587 174.573 176.117 0.073 0.000 1.049 127 I CA -0.490 60.882 61.300 0.120 0.000 1.063 127 I CB 1.725 39.812 38.000 0.146 0.000 1.248 127 I HN 0.475 nan 8.210 nan 0.000 0.424 128 F N 3.850 123.909 119.950 0.182 0.000 2.420 128 F HA 0.711 5.245 4.527 0.011 0.000 0.352 128 F C 1.287 177.269 175.800 0.303 0.000 1.108 128 F CA 0.360 58.508 58.000 0.247 0.000 1.162 128 F CB 1.417 40.590 39.000 0.289 0.000 1.118 128 F HN 0.811 nan 8.300 nan 0.000 0.510 129 G N 1.358 110.365 108.800 0.344 0.000 2.508 129 G HA2 0.189 4.155 3.960 0.011 0.000 0.278 129 G HA3 0.189 4.155 3.960 0.011 0.000 0.278 129 G C 0.766 175.829 174.900 0.272 0.000 1.389 129 G CA -0.344 44.891 45.100 0.226 0.000 1.050 129 G HN 0.567 nan 8.290 nan 0.000 0.522 130 T N 0.671 115.278 114.554 0.088 0.000 3.023 130 T HA -0.060 4.297 4.350 0.011 0.000 0.266 130 T C 1.461 176.304 174.700 0.239 0.000 1.093 130 T CA 1.295 63.407 62.100 0.020 0.000 1.129 130 T CB -0.134 68.683 68.868 -0.084 0.000 0.899 130 T HN 0.652 nan 8.240 nan 0.000 0.491 131 N N 0.398 119.240 118.700 0.237 0.000 2.299 131 N HA 0.350 5.097 4.740 0.011 0.000 0.246 131 N C 0.225 175.885 175.510 0.250 0.000 1.254 131 N CA -0.198 53.016 53.050 0.274 0.000 0.879 131 N CB 0.975 39.595 38.487 0.221 0.000 1.214 131 N HN 0.377 nan 8.380 nan 0.000 0.510 132 G N 0.746 109.721 108.800 0.292 0.000 2.340 132 G HA2 0.225 4.191 3.960 0.011 0.000 0.300 132 G HA3 0.225 4.191 3.960 0.011 0.000 0.300 132 G C -3.634 171.307 174.900 0.069 0.000 1.488 132 G CA -0.864 44.364 45.100 0.214 0.000 0.878 132 G HN -0.024 nan 8.290 nan 0.000 0.618 133 P HA 0.516 nan 4.420 nan 0.000 0.278 133 P C -0.535 176.588 177.300 -0.295 0.000 1.238 133 P CA -0.260 62.413 63.100 -0.711 0.000 0.794 133 P CB 1.881 33.013 31.700 -0.947 0.000 0.955 134 V N 2.294 122.063 119.914 -0.241 0.000 2.588 134 V HA 0.222 4.348 4.120 0.011 0.000 0.304 134 V C -0.106 175.936 176.094 -0.088 0.000 1.042 134 V CA -0.613 61.631 62.300 -0.094 0.000 0.877 134 V CB 1.734 33.556 31.823 -0.001 0.000 0.996 134 V HN 0.405 nan 8.190 nan 0.000 0.425 135 D N 2.658 123.017 120.400 -0.068 0.000 2.371 135 D HA 0.262 4.908 4.640 0.011 0.000 0.256 135 D C 1.112 177.387 176.300 -0.041 0.000 1.193 135 D CA 0.141 54.101 54.000 -0.066 0.000 0.881 135 D CB 1.433 42.188 40.800 -0.075 0.000 1.143 135 D HN 0.415 nan 8.370 nan 0.000 0.473 136 L N 2.825 124.029 121.223 -0.031 0.000 2.079 136 L HA -0.200 4.146 4.340 0.011 0.000 0.210 136 L C 2.239 179.065 176.870 -0.073 0.000 1.081 136 L CA 1.039 55.870 54.840 -0.016 0.000 0.752 136 L CB -0.110 41.955 42.059 0.009 0.000 0.896 136 L HN 0.319 nan 8.230 nan 0.000 0.433 137 K N 0.154 120.488 120.400 -0.110 0.000 2.147 137 K HA -0.216 4.111 4.320 0.011 0.000 0.205 137 K C 1.992 178.490 176.600 -0.169 0.000 1.049 137 K CA 1.180 57.372 56.287 -0.157 0.000 0.936 137 K CB -0.221 32.185 32.500 -0.156 0.000 0.722 137 K HN 0.289 nan 8.250 nan 0.000 0.446 138 K N 0.698 121.009 120.400 -0.148 0.000 2.148 138 K HA -0.080 4.247 4.320 0.011 0.000 0.204 138 K C 1.919 178.375 176.600 -0.240 0.000 1.050 138 K CA 0.704 56.856 56.287 -0.224 0.000 0.942 138 K CB 0.120 32.536 32.500 -0.140 0.000 0.724 138 K HN -0.083 nan 8.250 nan 0.000 0.446 139 I N 1.608 122.173 120.570 -0.008 0.000 2.163 139 I HA -0.208 3.968 4.170 0.011 0.000 0.240 139 I C 2.534 178.840 176.117 0.314 0.000 1.081 139 I CA 1.866 63.310 61.300 0.241 0.000 1.353 139 I CB -1.715 36.434 38.000 0.248 0.000 1.054 139 I HN 0.374 nan 8.210 nan 0.000 0.407 140 T N -1.114 113.458 114.554 0.030 0.000 2.951 140 T HA -0.080 4.276 4.350 0.011 0.000 0.268 140 T C 1.671 176.463 174.700 0.153 0.000 1.073 140 T CA 0.939 63.026 62.100 -0.023 0.000 1.134 140 T CB -0.468 68.158 68.868 -0.403 0.000 0.884 140 T HN 0.135 nan 8.240 nan 0.000 0.479 141 N N 1.182 119.833 118.700 -0.082 0.000 2.205 141 N HA -0.018 4.729 4.740 0.011 0.000 0.186 141 N C 1.204 176.672 175.510 -0.070 0.000 1.015 141 N CA 0.818 53.783 53.050 -0.141 0.000 0.862 141 N CB -0.671 37.640 38.487 -0.294 0.000 0.986 141 N HN 0.424 nan 8.380 nan 0.000 0.429 142 F N -0.407 119.543 119.950 -0.001 0.000 2.333 142 F HA -0.061 4.472 4.527 0.010 0.000 0.300 142 F C 1.220 176.743 175.800 -0.461 0.000 1.083 142 F CA 0.676 58.505 58.000 -0.285 0.000 1.395 142 F CB -0.510 38.189 39.000 -0.501 0.000 1.056 142 F HN -0.009 nan 8.300 nan 0.000 0.529 143 F N -0.749 119.392 119.950 0.319 0.000 2.639 143 F HA 0.235 4.768 4.527 0.011 0.000 0.302 143 F C 1.029 177.048 175.800 0.366 0.000 1.097 143 F CA -0.662 57.495 58.000 0.261 0.000 1.294 143 F CB -0.375 38.803 39.000 0.297 0.000 1.027 143 F HN -0.386 nan 8.300 nan 0.000 0.550 144 R N 0.405 121.168 120.500 0.439 0.000 2.697 144 R HA 0.022 4.368 4.340 0.011 0.000 0.265 144 R C 1.718 178.175 176.300 0.262 0.000 1.009 144 R CA 0.556 56.884 56.100 0.379 0.000 1.099 144 R CB 0.110 30.503 30.300 0.154 0.000 0.965 144 R HN 0.371 nan 8.270 nan 0.000 0.428 145 G N 1.666 110.623 108.800 0.261 0.000 2.549 145 G HA2 -0.295 3.671 3.960 0.011 0.000 0.222 145 G HA3 -0.295 3.671 3.960 0.011 0.000 0.222 145 G C 0.804 175.762 174.900 0.097 0.000 1.100 145 G CA 1.227 46.418 45.100 0.153 0.000 0.739 145 G HN 0.818 nan 8.290 nan 0.000 0.577 146 D N -0.804 119.649 120.400 0.089 0.000 2.389 146 D HA 0.047 4.693 4.640 0.011 0.000 0.206 146 D C 2.105 178.429 176.300 0.041 0.000 1.055 146 D CA -0.125 53.908 54.000 0.055 0.000 0.856 146 D CB -0.233 40.594 40.800 0.044 0.000 0.957 146 D HN 0.314 nan 8.370 nan 0.000 0.509 147 R N -0.661 119.868 120.500 0.048 0.000 2.282 147 R HA 0.232 4.578 4.340 0.011 0.000 0.195 147 R C 0.163 176.464 176.300 0.001 0.000 0.909 147 R CA 0.108 56.223 56.100 0.026 0.000 1.039 147 R CB 0.687 31.005 30.300 0.030 0.000 1.015 147 R HN 0.093 nan 8.270 nan 0.000 0.513 148 C N 1.976 121.282 119.300 0.010 0.000 3.328 148 C HA 0.362 4.828 4.460 0.011 0.000 0.230 148 C C 1.183 176.176 174.990 0.005 0.000 1.232 148 C CA -0.835 58.173 59.018 -0.017 0.000 1.431 148 C CB 0.038 27.741 27.740 -0.062 0.000 1.818 148 C HN 0.332 nan 8.230 nan 0.000 0.484 149 R N 1.616 122.124 120.500 0.014 0.000 2.159 149 R HA -0.079 4.267 4.340 0.011 0.000 0.237 149 R C 2.155 178.466 176.300 0.018 0.000 1.131 149 R CA 1.610 57.722 56.100 0.020 0.000 0.982 149 R CB -0.730 29.582 30.300 0.021 0.000 0.868 149 R HN 0.845 nan 8.270 nan 0.000 0.453 150 S N -0.250 115.466 115.700 0.025 0.000 2.555 150 S HA 0.058 4.535 4.470 0.011 0.000 0.230 150 S C 1.699 176.294 174.600 -0.008 0.000 0.978 150 S CA 0.437 58.658 58.200 0.035 0.000 0.934 150 S CB -0.070 63.185 63.200 0.091 0.000 0.766 150 S HN 0.241 nan 8.310 nan 0.000 0.533 151 L N 0.775 121.967 121.223 -0.052 0.000 2.858 151 L HA 0.226 4.573 4.340 0.011 0.000 0.251 151 L C 0.083 176.902 176.870 -0.086 0.000 1.149 151 L CA -0.172 54.594 54.840 -0.122 0.000 0.955 151 L CB 0.155 42.086 42.059 -0.213 0.000 1.289 151 L HN 0.138 nan 8.230 nan 0.000 0.542 152 T N 0.756 115.295 114.554 -0.026 0.000 2.905 152 T HA 0.211 4.568 4.350 0.011 0.000 0.299 152 T C 1.242 175.954 174.700 0.020 0.000 1.024 152 T CA 1.203 63.310 62.100 0.012 0.000 1.151 152 T CB 0.764 69.654 68.868 0.037 0.000 0.987 152 T HN 0.581 nan 8.240 nan 0.000 0.535 153 G N 2.885 111.711 108.800 0.043 0.000 2.179 153 G HA2 -0.247 3.719 3.960 0.011 0.000 0.260 153 G HA3 -0.247 3.719 3.960 0.011 0.000 0.260 153 G C 0.019 174.964 174.900 0.074 0.000 0.977 153 G CA 0.196 45.354 45.100 0.097 0.000 0.641 153 G HN 0.675 nan 8.290 nan 0.000 0.533 154 K N 1.351 121.704 120.400 -0.078 0.000 2.207 154 K HA 0.509 4.836 4.320 0.011 0.000 0.255 154 K C -2.566 173.786 176.600 -0.414 0.000 0.941 154 K CA -2.153 53.992 56.287 -0.236 0.000 0.825 154 K CB 2.475 34.833 32.500 -0.236 0.000 1.119 154 K HN 0.002 nan 8.250 nan 0.000 0.430 155 P HA 0.013 nan 4.420 nan 0.000 0.267 155 P C -1.254 175.794 177.300 -0.420 0.000 1.209 155 P CA 0.049 62.743 63.100 -0.676 0.000 0.763 155 P CB 0.441 31.617 31.700 -0.873 0.000 0.816 156 K N 3.523 123.666 120.400 -0.428 0.000 2.449 156 K HA 0.408 4.735 4.320 0.011 0.000 0.257 156 K C -0.720 175.688 176.600 -0.319 0.000 0.989 156 K CA -0.786 55.254 56.287 -0.412 0.000 0.916 156 K CB 0.857 32.932 32.500 -0.709 0.000 1.136 156 K HN 0.303 nan 8.250 nan 0.000 0.439 157 L N 4.200 125.181 121.223 -0.404 0.000 2.272 157 L HA 0.444 4.790 4.340 0.011 0.000 0.289 157 L C -0.848 175.680 176.870 -0.571 0.000 1.032 157 L CA -0.154 54.495 54.840 -0.318 0.000 0.810 157 L CB 0.212 42.129 42.059 -0.238 0.000 1.205 157 L HN 0.420 nan 8.230 nan 0.000 0.422 158 F N 4.376 124.207 119.950 -0.199 0.000 2.426 158 F HA 0.532 5.065 4.527 0.011 0.000 0.348 158 F C 0.207 175.957 175.800 -0.084 0.000 1.124 158 F CA -0.495 57.419 58.000 -0.143 0.000 1.008 158 F CB 1.167 40.151 39.000 -0.026 0.000 1.139 158 F HN 0.218 nan 8.300 nan 0.000 0.452 159 I N 5.600 126.181 120.570 0.018 0.000 2.354 159 I HA 0.341 4.517 4.170 0.011 0.000 0.286 159 I C -0.880 175.306 176.117 0.114 0.000 1.007 159 I CA -0.540 60.829 61.300 0.114 0.000 1.167 159 I CB 1.007 39.077 38.000 0.115 0.000 1.320 159 I HN 0.350 nan 8.210 nan 0.000 0.458 160 I N 6.148 126.760 120.570 0.070 0.000 2.330 160 I HA 0.196 4.372 4.170 0.011 0.000 0.286 160 I C 0.055 176.218 176.117 0.077 0.000 1.025 160 I CA -0.408 60.928 61.300 0.060 0.000 1.197 160 I CB 1.157 39.156 38.000 -0.002 0.000 1.358 160 I HN 0.445 nan 8.210 nan 0.000 0.467 161 Q N 6.270 126.145 119.800 0.125 0.000 2.509 161 Q HA 0.812 5.158 4.340 0.011 0.000 0.230 161 Q C -1.136 174.889 176.000 0.042 0.000 1.089 161 Q CA -0.358 55.509 55.803 0.107 0.000 0.901 161 Q CB 0.906 29.750 28.738 0.176 0.000 1.208 161 Q HN 0.754 nan 8.270 nan 0.000 0.529 162 A N 2.168 124.993 122.820 0.008 0.000 2.594 162 A HA 0.500 4.827 4.320 0.011 0.000 0.296 162 A C -0.652 176.913 177.584 -0.032 0.000 1.056 162 A CA -0.781 51.260 52.037 0.006 0.000 0.693 162 A CB 0.394 19.453 19.000 0.099 0.000 1.278 162 A HN 0.640 nan 8.150 nan 0.000 0.408 163 C N 0.731 119.983 119.300 -0.080 0.000 2.702 163 C HA 0.306 4.773 4.460 0.011 0.000 0.411 163 C C 1.592 176.583 174.990 0.001 0.000 1.286 163 C CA 0.124 59.084 59.018 -0.096 0.000 1.979 163 C CB -0.409 27.284 27.740 -0.079 0.000 2.728 163 C HN 0.833 nan 8.230 nan 0.000 0.652 164 R N 0.992 121.490 120.500 -0.004 0.000 2.600 164 R HA 0.413 4.759 4.340 0.011 0.000 0.392 164 R C 0.554 176.845 176.300 -0.015 0.000 1.032 164 R CA 0.415 56.507 56.100 -0.013 0.000 1.139 164 R CB 0.576 30.841 30.300 -0.058 0.000 1.400 164 R HN 1.035 nan 8.270 nan 0.000 0.566 165 G N -0.146 108.657 108.800 0.005 0.000 2.350 165 G HA2 -0.132 3.834 3.960 0.011 0.000 0.276 165 G HA3 -0.132 3.834 3.960 0.011 0.000 0.276 165 G C 0.132 175.042 174.900 0.016 0.000 1.313 165 G CA -0.004 45.087 45.100 -0.016 0.000 0.903 165 G HN -0.025 nan 8.290 nan 0.000 0.490 166 T N -2.183 112.355 114.554 -0.027 0.000 3.040 166 T HA 0.395 4.752 4.350 0.011 0.000 0.266 166 T C 0.627 175.297 174.700 -0.050 0.000 1.005 166 T CA 0.945 63.037 62.100 -0.013 0.000 0.906 166 T CB 0.487 69.329 68.868 -0.043 0.000 1.082 166 T HN 0.638 nan 8.240 nan 0.000 0.531 167 E N 1.251 121.365 120.200 -0.143 0.000 2.415 167 E HA 0.341 4.698 4.350 0.011 0.000 0.262 167 E C -0.891 175.693 176.600 -0.026 0.000 1.038 167 E CA -0.174 56.080 56.400 -0.243 0.000 0.921 167 E CB 0.392 29.695 29.700 -0.661 0.000 0.950 167 E HN 0.446 nan 8.360 nan 0.000 0.438 168 L N 3.329 124.616 121.223 0.106 0.000 2.362 168 L HA 0.337 4.684 4.340 0.011 0.000 0.271 168 L C -0.217 176.919 176.870 0.444 0.000 1.002 168 L CA -0.992 54.058 54.840 0.350 0.000 0.818 168 L CB 1.762 43.978 42.059 0.262 0.000 1.298 168 L HN 0.537 nan 8.230 nan 0.000 0.420 169 D N 0.985 121.686 120.400 0.503 0.000 2.280 169 D HA 0.141 4.787 4.640 0.011 0.000 0.243 169 D C 0.361 176.792 176.300 0.219 0.000 1.129 169 D CA -0.323 53.875 54.000 0.331 0.000 0.848 169 D CB 1.751 42.642 40.800 0.151 0.000 1.107 169 D HN 0.585 nan 8.370 nan 0.000 0.471 170 C N 3.185 122.580 119.300 0.158 0.000 2.539 170 C HA 0.320 4.786 4.460 0.011 0.000 0.268 170 C C 1.369 176.397 174.990 0.064 0.000 1.395 170 C CA 0.432 59.509 59.018 0.098 0.000 1.757 170 C CB -1.394 26.390 27.740 0.074 0.000 1.851 170 C HN 0.879 nan 8.230 nan 0.000 0.545 171 G N 0.641 109.480 108.800 0.065 0.000 2.888 171 G HA2 -0.030 3.937 3.960 0.011 0.000 0.441 171 G HA3 -0.030 3.937 3.960 0.011 0.000 0.441 171 G C -1.062 173.855 174.900 0.028 0.000 1.461 171 G CA 0.048 45.171 45.100 0.039 0.000 0.897 171 G HN 0.480 nan 8.290 nan 0.000 0.547 172 I N -0.527 120.054 120.570 0.018 0.000 3.093 172 I HA 0.760 4.937 4.170 0.011 0.000 0.308 172 I C 0.092 176.214 176.117 0.008 0.000 1.303 172 I CA 0.455 61.764 61.300 0.014 0.000 0.975 172 I CB 1.720 39.729 38.000 0.016 0.000 1.286 172 I HN 1.591 nan 8.210 nan 0.000 0.459 186 K N 0.541 121.035 120.400 0.157 0.000 2.499 186 K HA 0.599 4.926 4.320 0.011 0.000 0.277 186 K C -0.741 175.920 176.600 0.101 0.000 1.025 186 K CA -0.875 55.470 56.287 0.097 0.000 0.900 186 K CB 2.655 35.195 32.500 0.065 0.000 1.494 186 K HN 0.500 nan 8.250 nan 0.000 0.442 187 I N -1.686 118.937 120.570 0.088 0.000 2.934 187 I HA 0.568 4.744 4.170 0.011 0.000 0.306 187 I C -2.718 173.452 176.117 0.088 0.000 1.110 187 I CA -2.603 58.751 61.300 0.090 0.000 1.019 187 I CB 0.447 38.508 38.000 0.101 0.000 1.227 187 I HN 0.372 nan 8.210 nan 0.000 0.434 188 P HA 0.167 nan 4.420 nan 0.000 0.269 188 P C 1.230 178.599 177.300 0.115 0.000 1.209 188 P CA -0.394 62.760 63.100 0.090 0.000 0.776 188 P CB 0.764 32.518 31.700 0.091 0.000 0.876 189 V N -1.635 118.340 119.914 0.102 0.000 2.809 189 V HA -0.085 4.041 4.120 0.011 0.000 0.256 189 V C 1.068 177.277 176.094 0.192 0.000 1.080 189 V CA 1.625 64.002 62.300 0.130 0.000 1.102 189 V CB -0.676 31.198 31.823 0.084 0.000 0.705 189 V HN 0.406 nan 8.190 nan 0.000 0.475 190 D N 0.838 121.324 120.400 0.143 0.000 2.340 190 D HA 0.378 5.025 4.640 0.011 0.000 0.217 190 D C 0.975 177.459 176.300 0.307 0.000 1.081 190 D CA 0.710 54.786 54.000 0.127 0.000 0.842 190 D CB 0.806 41.609 40.800 0.005 0.000 0.934 190 D HN 0.649 nan 8.370 nan 0.000 0.511 191 A N 0.508 123.505 122.820 0.295 0.000 2.304 191 A HA 0.264 4.591 4.320 0.011 0.000 0.271 191 A C 0.552 178.327 177.584 0.317 0.000 1.091 191 A CA -0.116 52.088 52.037 0.277 0.000 0.812 191 A CB 0.501 19.612 19.000 0.185 0.000 1.056 191 A HN 0.208 nan 8.150 nan 0.000 0.489 192 D N -1.777 118.772 120.400 0.247 0.000 3.017 192 D HA -0.146 4.501 4.640 0.011 0.000 0.220 192 D C -0.809 175.473 176.300 -0.030 0.000 1.141 192 D CA 1.337 55.422 54.000 0.141 0.000 0.848 192 D CB -1.627 39.213 40.800 0.066 0.000 1.102 192 D HN 0.364 nan 8.370 nan 0.000 0.427 193 F N 0.132 120.101 119.950 0.031 0.000 2.458 193 F HA 0.643 5.177 4.527 0.010 0.000 0.330 193 F C 0.490 176.178 175.800 -0.188 0.000 1.082 193 F CA -0.828 57.103 58.000 -0.114 0.000 0.995 193 F CB 1.691 40.590 39.000 -0.168 0.000 1.170 193 F HN -0.106 nan 8.300 nan 0.000 0.478 194 L N 3.718 124.851 121.223 -0.151 0.000 2.439 194 L HA 0.513 4.859 4.340 0.011 0.000 0.270 194 L C -1.934 174.827 176.870 -0.183 0.000 0.972 194 L CA -0.516 54.289 54.840 -0.057 0.000 0.836 194 L CB 1.142 43.269 42.059 0.113 0.000 1.255 194 L HN 0.523 nan 8.230 nan 0.000 0.404 195 Y N 4.222 124.627 120.300 0.176 0.000 2.402 195 Y HA 0.629 5.185 4.550 0.010 0.000 0.332 195 Y C 0.410 176.280 175.900 -0.051 0.000 0.960 195 Y CA -0.720 57.386 58.100 0.010 0.000 1.228 195 Y CB 1.759 40.173 38.460 -0.078 0.000 1.120 195 Y HN 0.614 nan 8.280 nan 0.000 0.491 196 A N 4.391 127.255 122.820 0.073 0.000 2.444 196 A HA 0.530 4.856 4.320 0.011 0.000 0.332 196 A C -1.294 176.279 177.584 -0.018 0.000 1.430 196 A CA -0.485 51.636 52.037 0.140 0.000 0.975 196 A CB -0.481 18.710 19.000 0.319 0.000 1.147 196 A HN 0.693 nan 8.150 nan 0.000 0.524 197 Y N 1.365 121.643 120.300 -0.036 0.000 2.299 197 Y HA 0.227 4.783 4.550 0.010 0.000 0.326 197 Y C 1.881 177.350 175.900 -0.717 0.000 1.164 197 Y CA 0.556 58.518 58.100 -0.230 0.000 1.234 197 Y CB 1.575 39.966 38.460 -0.114 0.000 1.219 197 Y HN 0.788 nan 8.280 nan 0.000 0.497 198 S N -0.304 114.958 115.700 -0.731 0.000 2.453 198 S HA -0.013 4.464 4.470 0.011 0.000 0.231 198 S C 0.580 174.932 174.600 -0.414 0.000 1.005 198 S CA 0.906 58.439 58.200 -1.112 0.000 0.949 198 S CB -0.508 62.381 63.200 -0.518 0.000 0.774 198 S HN 0.775 nan 8.310 nan 0.000 0.510 199 T N -1.866 112.575 114.554 -0.188 0.000 2.841 199 T HA 0.796 5.153 4.350 0.011 0.000 0.296 199 T C -0.437 174.234 174.700 -0.049 0.000 1.166 199 T CA -0.541 61.518 62.100 -0.068 0.000 1.007 199 T CB 1.323 70.194 68.868 0.004 0.000 1.253 199 T HN 0.421 nan 8.240 nan 0.000 0.511 200 A N 1.345 124.143 122.820 -0.037 0.000 2.366 200 A HA 0.671 4.998 4.320 0.011 0.000 0.249 200 A C -2.511 175.119 177.584 0.078 0.000 1.084 200 A CA -1.535 50.489 52.037 -0.022 0.000 0.794 200 A CB -0.958 17.986 19.000 -0.094 0.000 1.034 200 A HN 0.698 nan 8.150 nan 0.000 0.491 201 P HA 0.199 nan 4.420 nan 0.000 0.262 201 P C 1.016 178.358 177.300 0.071 0.000 1.182 201 P CA 2.071 65.148 63.100 -0.037 0.000 0.761 201 P CB 0.490 32.142 31.700 -0.078 0.000 0.795 202 G N 1.230 110.016 108.800 -0.023 0.000 2.234 202 G HA2 -0.275 3.691 3.960 0.011 0.000 0.260 202 G HA3 -0.275 3.691 3.960 0.011 0.000 0.260 202 G C -0.222 174.565 174.900 -0.188 0.000 0.987 202 G CA -0.278 44.755 45.100 -0.111 0.000 0.625 202 G HN 0.445 nan 8.290 nan 0.000 0.532 203 Y N -0.294 120.001 120.300 -0.008 0.000 2.352 203 Y HA 0.607 5.163 4.550 0.010 0.000 0.326 203 Y C 0.739 176.661 175.900 0.037 0.000 1.166 203 Y CA -1.032 57.092 58.100 0.039 0.000 1.182 203 Y CB 0.673 39.167 38.460 0.057 0.000 1.216 203 Y HN 0.257 nan 8.280 nan 0.000 0.474 204 Y N 1.065 121.405 120.300 0.066 0.000 2.426 204 Y HA 0.257 4.813 4.550 0.010 0.000 0.344 204 Y C 0.203 176.037 175.900 -0.111 0.000 1.256 204 Y CA 0.184 58.223 58.100 -0.102 0.000 1.451 204 Y CB 0.764 39.085 38.460 -0.232 0.000 1.342 204 Y HN 0.511 nan 8.280 nan 0.000 0.600 205 S N 4.794 119.943 115.700 -0.920 0.000 2.552 205 S HA 0.357 4.834 4.470 0.011 0.000 0.314 205 S C -1.504 172.517 174.600 -0.964 0.000 1.099 205 S CA -0.668 57.156 58.200 -0.627 0.000 1.070 205 S CB 0.070 63.037 63.200 -0.389 0.000 0.998 205 S HN 0.630 nan 8.310 nan 0.000 0.474 206 W N 3.528 124.421 121.300 -0.679 0.000 2.251 206 W HA 0.601 5.266 4.660 0.009 0.000 0.329 206 W C 0.806 176.822 176.519 -0.838 0.000 1.234 206 W CA -0.479 56.330 57.345 -0.893 0.000 1.228 206 W CB 0.593 28.980 29.460 -1.790 0.000 1.135 206 W HN 0.578 nan 8.180 nan 0.000 0.576 207 R N 2.571 122.891 120.500 -0.300 0.000 2.584 207 R HA 0.214 4.561 4.340 0.011 0.000 0.276 207 R C -1.210 175.154 176.300 0.107 0.000 1.046 207 R CA -0.739 55.298 56.100 -0.105 0.000 0.906 207 R CB 1.236 31.487 30.300 -0.081 0.000 1.215 207 R HN 0.558 nan 8.270 nan 0.000 0.449 208 N N 2.077 120.929 118.700 0.254 0.000 2.439 208 N HA 0.002 4.749 4.740 0.011 0.000 0.249 208 N C 0.378 176.005 175.510 0.196 0.000 1.003 208 N CA 0.031 53.268 53.050 0.312 0.000 0.942 208 N CB 1.579 40.322 38.487 0.428 0.000 1.115 208 N HN 0.761 nan 8.380 nan 0.000 0.505 209 S N 2.993 118.787 115.700 0.156 0.000 2.528 209 S HA -0.139 4.337 4.470 0.011 0.000 0.244 209 S C 1.387 176.051 174.600 0.106 0.000 0.982 209 S CA 0.933 59.199 58.200 0.111 0.000 0.953 209 S CB 0.128 63.386 63.200 0.095 0.000 0.754 209 S HN 0.695 nan 8.310 nan 0.000 0.529 210 K N 0.390 120.865 120.400 0.126 0.000 2.344 210 K HA 0.119 4.445 4.320 0.011 0.000 0.200 210 K C 0.626 177.292 176.600 0.109 0.000 1.132 210 K CA 0.688 57.038 56.287 0.106 0.000 0.935 210 K CB 0.378 32.939 32.500 0.101 0.000 1.089 210 K HN 0.216 nan 8.250 nan 0.000 0.496 211 D N 0.166 120.653 120.400 0.146 0.000 2.379 211 D HA 0.155 4.802 4.640 0.011 0.000 0.208 211 D C 0.607 177.005 176.300 0.163 0.000 1.065 211 D CA 0.750 54.839 54.000 0.149 0.000 0.848 211 D CB 1.272 42.177 40.800 0.175 0.000 0.949 211 D HN 0.433 nan 8.370 nan 0.000 0.509 212 G N 1.270 110.171 108.800 0.167 0.000 2.566 212 G HA2 -0.150 3.817 3.960 0.011 0.000 0.599 212 G HA3 -0.150 3.817 3.960 0.011 0.000 0.599 212 G C -0.110 174.908 174.900 0.197 0.000 1.292 212 G CA -0.348 44.840 45.100 0.147 0.000 0.922 212 G HN 0.248 nan 8.290 nan 0.000 0.514 213 S N -0.396 115.390 115.700 0.144 0.000 2.585 213 S HA 0.355 4.831 4.470 0.011 0.000 0.273 213 S C 1.210 175.949 174.600 0.231 0.000 1.339 213 S CA 0.656 58.938 58.200 0.138 0.000 1.028 213 S CB 0.806 64.057 63.200 0.085 0.000 0.906 213 S HN 0.846 nan 8.310 nan 0.000 0.528 214 W N 1.172 122.420 121.300 -0.086 0.000 2.335 214 W HA -0.071 4.594 4.660 0.008 0.000 0.311 214 W C 2.050 178.369 176.519 -0.334 0.000 1.213 214 W CA 0.096 57.121 57.345 -0.532 0.000 1.274 214 W CB -1.607 27.425 29.460 -0.712 0.000 1.148 214 W HN 0.871 nan 8.180 nan 0.000 0.498 215 F N 1.035 120.992 119.950 0.012 0.000 2.075 215 F HA -0.225 4.308 4.527 0.010 0.000 0.297 215 F C 2.150 177.972 175.800 0.038 0.000 1.113 215 F CA 1.590 59.600 58.000 0.017 0.000 1.218 215 F CB -0.845 38.179 39.000 0.040 0.000 0.984 215 F HN -0.323 nan 8.300 nan 0.000 0.472 216 I N 0.471 121.023 120.570 -0.030 0.000 2.286 216 I HA -0.289 3.887 4.170 0.011 0.000 0.248 216 I C 2.330 178.397 176.117 -0.083 0.000 1.115 216 I CA 1.299 62.522 61.300 -0.129 0.000 1.392 216 I CB -1.641 36.370 38.000 0.018 0.000 1.065 216 I HN 0.358 nan 8.210 nan 0.000 0.418 217 Q N 0.473 120.280 119.800 0.012 0.000 2.030 217 Q HA -0.187 4.159 4.340 0.011 0.000 0.204 217 Q C 2.465 178.486 176.000 0.035 0.000 0.986 217 Q CA 2.366 58.209 55.803 0.066 0.000 0.843 217 Q CB -0.156 28.693 28.738 0.187 0.000 0.904 217 Q HN 0.446 nan 8.270 nan 0.000 0.420 218 S N 1.092 116.802 115.700 0.018 0.000 2.356 218 S HA -0.152 4.324 4.470 0.011 0.000 0.223 218 S C 1.875 176.445 174.600 -0.050 0.000 1.032 218 S CA 1.052 59.269 58.200 0.029 0.000 1.005 218 S CB -0.381 62.849 63.200 0.050 0.000 0.867 218 S HN 0.254 nan 8.310 nan 0.000 0.449 219 L N 1.691 122.790 121.223 -0.206 0.000 2.012 219 L HA -0.124 4.223 4.340 0.011 0.000 0.210 219 L C 2.270 179.066 176.870 -0.125 0.000 1.073 219 L CA 1.679 56.377 54.840 -0.236 0.000 0.748 219 L CB -1.060 40.690 42.059 -0.515 0.000 0.891 219 L HN 0.344 nan 8.230 nan 0.000 0.431 220 C N -0.533 118.697 119.300 -0.117 0.000 2.446 220 C HA -0.036 4.431 4.460 0.011 0.000 0.277 220 C C 2.999 177.941 174.990 -0.081 0.000 1.275 220 C CA 0.551 59.505 59.018 -0.107 0.000 1.727 220 C CB -1.586 26.113 27.740 -0.069 0.000 2.010 220 C HN 0.740 nan 8.230 nan 0.000 0.486 221 A N -0.261 122.536 122.820 -0.039 0.000 1.902 221 A HA -0.212 4.114 4.320 0.011 0.000 0.217 221 A C 2.034 179.605 177.584 -0.022 0.000 1.181 221 A CA 2.029 54.052 52.037 -0.024 0.000 0.623 221 A CB -0.549 18.459 19.000 0.014 0.000 0.818 221 A HN 0.466 nan 8.150 nan 0.000 0.443 222 M N -0.544 119.075 119.600 0.031 0.000 2.175 222 M HA 0.053 4.540 4.480 0.011 0.000 0.264 222 M C 1.962 178.331 176.300 0.115 0.000 1.063 222 M CA 1.147 56.526 55.300 0.131 0.000 1.119 222 M CB -0.641 32.073 32.600 0.189 0.000 1.377 222 M HN 0.394 nan 8.290 nan 0.000 0.415 223 L N -0.935 120.300 121.223 0.020 0.000 2.017 223 L HA -0.265 4.081 4.340 0.011 0.000 0.208 223 L C 2.393 179.216 176.870 -0.078 0.000 1.073 223 L CA 1.392 56.205 54.840 -0.046 0.000 0.745 223 L CB -0.579 41.319 42.059 -0.268 0.000 0.894 223 L HN 0.245 nan 8.230 nan 0.000 0.432 224 K N -0.534 119.798 120.400 -0.114 0.000 2.152 224 K HA -0.254 4.072 4.320 0.011 0.000 0.206 224 K C 2.179 178.703 176.600 -0.127 0.000 1.048 224 K CA 1.478 57.695 56.287 -0.117 0.000 0.933 224 K CB 0.051 32.487 32.500 -0.107 0.000 0.721 224 K HN 0.282 nan 8.250 nan 0.000 0.447 225 Q N -1.261 118.426 119.800 -0.188 0.000 2.259 225 Q HA -0.063 4.283 4.340 0.011 0.000 0.201 225 Q C 0.525 176.244 176.000 -0.468 0.000 0.938 225 Q CA 0.884 56.450 55.803 -0.395 0.000 0.872 225 Q CB 0.405 28.768 28.738 -0.624 0.000 0.971 225 Q HN 0.344 nan 8.270 nan 0.000 0.494 226 Y N -1.605 118.738 120.300 0.072 0.000 2.500 226 Y HA 0.419 4.975 4.550 0.011 0.000 0.246 226 Y C 1.492 177.513 175.900 0.202 0.000 1.146 226 Y CA 0.085 58.261 58.100 0.127 0.000 1.230 226 Y CB 0.306 38.853 38.460 0.145 0.000 1.214 226 Y HN 0.156 nan 8.280 nan 0.000 0.526 227 A N 0.476 123.465 122.820 0.282 0.000 2.070 227 A HA -0.168 4.158 4.320 0.011 0.000 0.220 227 A C 1.777 179.630 177.584 0.449 0.000 1.159 227 A CA 1.935 54.193 52.037 0.368 0.000 0.656 227 A CB -0.443 18.646 19.000 0.148 0.000 0.800 227 A HN 0.488 nan 8.150 nan 0.000 0.453 228 D N -1.502 119.043 120.400 0.240 0.000 2.339 228 D HA 0.052 4.699 4.640 0.011 0.000 0.217 228 D C 1.087 177.298 176.300 -0.150 0.000 1.050 228 D CA 0.497 54.509 54.000 0.020 0.000 0.856 228 D CB 0.139 40.901 40.800 -0.063 0.000 0.922 228 D HN 0.509 nan 8.370 nan 0.000 0.518 229 K N -0.454 120.085 120.400 0.231 0.000 2.755 229 K HA 0.259 4.586 4.320 0.011 0.000 0.214 229 K C 0.735 177.633 176.600 0.496 0.000 1.572 229 K CA -0.332 56.109 56.287 0.258 0.000 1.020 229 K CB 0.622 33.251 32.500 0.215 0.000 1.905 229 K HN -0.066 nan 8.250 nan 0.000 0.467 230 L N 2.647 124.146 121.223 0.459 0.000 2.473 230 L HA 0.103 4.450 4.340 0.011 0.000 0.268 230 L C 0.720 177.841 176.870 0.419 0.000 1.215 230 L CA -0.180 54.908 54.840 0.413 0.000 0.823 230 L CB 0.226 42.447 42.059 0.271 0.000 1.099 230 L HN 0.288 nan 8.230 nan 0.000 0.483 231 E N 0.759 121.079 120.200 0.200 0.000 2.349 231 E HA -0.037 4.319 4.350 0.011 0.000 0.265 231 E C 0.515 177.069 176.600 -0.077 0.000 1.064 231 E CA -0.315 55.899 56.400 -0.311 0.000 0.886 231 E CB 0.930 30.286 29.700 -0.574 0.000 1.036 231 E HN 0.412 nan 8.360 nan 0.000 0.413 232 F N 3.937 123.694 119.950 -0.323 0.000 2.063 232 F HA -0.296 4.237 4.527 0.010 0.000 0.298 232 F C 1.971 177.761 175.800 -0.017 0.000 1.109 232 F CA 1.662 59.597 58.000 -0.108 0.000 1.212 232 F CB -0.219 38.662 39.000 -0.199 0.000 0.973 232 F HN 0.478 nan 8.300 nan 0.000 0.480 233 M N -0.611 118.890 119.600 -0.165 0.000 2.144 233 M HA -0.257 4.229 4.480 0.011 0.000 0.260 233 M C 2.302 178.595 176.300 -0.012 0.000 1.067 233 M CA 1.798 56.993 55.300 -0.174 0.000 1.095 233 M CB -1.896 30.634 32.600 -0.117 0.000 1.365 233 M HN 0.377 nan 8.290 nan 0.000 0.406 234 H N -0.633 118.404 119.070 -0.054 0.000 2.389 234 H HA 0.005 4.567 4.556 0.010 0.000 0.299 234 H C 2.251 177.557 175.328 -0.038 0.000 1.081 234 H CA 0.838 56.863 56.048 -0.040 0.000 1.345 234 H CB 0.187 29.937 29.762 -0.021 0.000 1.393 234 H HN 0.290 nan 8.280 nan 0.000 0.520 235 I N 0.792 121.452 120.570 0.149 0.000 2.179 235 I HA -0.279 3.897 4.170 0.011 0.000 0.242 235 I C 2.061 178.224 176.117 0.078 0.000 1.088 235 I CA 1.124 62.520 61.300 0.160 0.000 1.357 235 I CB -0.161 38.041 38.000 0.335 0.000 1.051 235 I HN 0.247 nan 8.210 nan 0.000 0.409 236 L N -0.006 121.187 121.223 -0.049 0.000 2.275 236 L HA -0.169 4.178 4.340 0.011 0.000 0.215 236 L C 2.466 179.345 176.870 0.015 0.000 1.119 236 L CA 1.173 55.970 54.840 -0.073 0.000 0.790 236 L CB -0.741 41.158 42.059 -0.267 0.000 0.919 236 L HN 0.276 nan 8.230 nan 0.000 0.443 237 T N -0.902 113.663 114.554 0.018 0.000 2.904 237 T HA -0.081 4.276 4.350 0.011 0.000 0.267 237 T C 1.982 176.701 174.700 0.032 0.000 1.059 237 T CA 0.838 62.956 62.100 0.030 0.000 1.137 237 T CB -0.041 68.841 68.868 0.024 0.000 0.879 237 T HN 0.314 nan 8.240 nan 0.000 0.467 238 R N 0.536 121.054 120.500 0.029 0.000 2.148 238 R HA 0.067 4.414 4.340 0.011 0.000 0.223 238 R C 2.384 178.736 176.300 0.086 0.000 1.088 238 R CA 0.615 56.740 56.100 0.042 0.000 0.985 238 R CB -0.595 29.723 30.300 0.029 0.000 0.880 238 R HN 0.267 nan 8.270 nan 0.000 0.451 239 V N 2.038 122.009 119.914 0.094 0.000 2.307 239 V HA -0.240 3.886 4.120 0.011 0.000 0.245 239 V C 1.725 177.904 176.094 0.142 0.000 1.045 239 V CA 1.744 64.111 62.300 0.111 0.000 1.024 239 V CB -0.541 31.340 31.823 0.096 0.000 0.651 239 V HN 0.279 nan 8.190 nan 0.000 0.449 240 N N 0.180 118.958 118.700 0.131 0.000 2.094 240 N HA -0.206 4.540 4.740 0.011 0.000 0.191 240 N C 1.958 177.528 175.510 0.100 0.000 1.023 240 N CA 1.711 54.834 53.050 0.121 0.000 0.857 240 N CB -0.430 38.108 38.487 0.086 0.000 1.013 240 N HN 0.443 nan 8.380 nan 0.000 0.426 241 R N 1.030 121.578 120.500 0.079 0.000 2.073 241 R HA -0.021 4.326 4.340 0.011 0.000 0.229 241 R C 2.071 178.425 176.300 0.089 0.000 1.120 241 R CA 1.236 57.376 56.100 0.067 0.000 0.967 241 R CB -0.019 30.307 30.300 0.043 0.000 0.862 241 R HN 0.127 nan 8.270 nan 0.000 0.436 242 K N 0.066 120.535 120.400 0.115 0.000 2.009 242 K HA -0.140 4.186 4.320 0.011 0.000 0.210 242 K C 1.939 178.685 176.600 0.243 0.000 1.049 242 K CA 1.750 58.131 56.287 0.157 0.000 0.929 242 K CB -0.344 32.260 32.500 0.172 0.000 0.714 242 K HN 0.158 nan 8.250 nan 0.000 0.440 243 V N 0.734 120.774 119.914 0.210 0.000 2.407 243 V HA -0.182 3.945 4.120 0.011 0.000 0.248 243 V C 2.091 178.298 176.094 0.189 0.000 1.055 243 V CA 2.199 64.605 62.300 0.176 0.000 1.049 243 V CB -0.426 31.470 31.823 0.121 0.000 0.662 243 V HN 0.463 nan 8.190 nan 0.000 0.455 244 A N 0.200 123.102 122.820 0.137 0.000 1.898 244 A HA -0.161 4.165 4.320 0.011 0.000 0.216 244 A C 2.453 180.073 177.584 0.060 0.000 1.181 244 A CA 2.685 54.778 52.037 0.093 0.000 0.620 244 A CB -0.989 18.050 19.000 0.066 0.000 0.819 244 A HN 0.766 nan 8.150 nan 0.000 0.442 245 T N -3.234 111.353 114.554 0.054 0.000 3.031 245 T HA 0.116 4.472 4.350 0.011 0.000 0.254 245 T C 1.451 176.123 174.700 -0.047 0.000 1.060 245 T CA 1.038 63.141 62.100 0.005 0.000 1.135 245 T CB -0.106 68.763 68.868 0.003 0.000 0.896 245 T HN 0.519 nan 8.240 nan 0.000 0.472 246 E N -0.118 120.059 120.200 -0.039 0.000 2.442 246 E HA 0.254 4.610 4.350 0.011 0.000 0.195 246 E C -0.751 175.515 176.600 -0.556 0.000 1.030 246 E CA 0.081 56.327 56.400 -0.257 0.000 0.869 246 E CB 0.189 29.710 29.700 -0.299 0.000 0.857 246 E HN 0.478 nan 8.360 nan 0.000 0.505 247 F N 0.655 120.340 119.950 -0.443 0.000 2.508 247 F HA 0.444 4.976 4.527 0.010 0.000 0.325 247 F C -0.006 175.335 175.800 -0.766 0.000 1.090 247 F CA -0.888 56.587 58.000 -0.875 0.000 0.945 247 F CB 1.876 39.910 39.000 -1.610 0.000 1.156 247 F HN -0.273 nan 8.300 nan 0.000 0.463 248 E N 0.912 120.779 120.200 -0.555 0.000 2.354 248 E HA 0.387 4.744 4.350 0.011 0.000 0.283 248 E C -1.376 175.179 176.600 -0.074 0.000 0.938 248 E CA -0.657 55.604 56.400 -0.232 0.000 0.777 248 E CB 1.746 31.353 29.700 -0.155 0.000 1.222 248 E HN 0.637 nan 8.360 nan 0.000 0.423 249 S N 2.825 118.493 115.700 -0.054 0.000 2.592 249 S HA 0.474 4.950 4.470 0.011 0.000 0.271 249 S C -0.449 174.197 174.600 0.078 0.000 1.326 249 S CA -0.580 57.539 58.200 -0.135 0.000 1.024 249 S CB 0.624 63.271 63.200 -0.922 0.000 0.921 249 S HN 0.425 nan 8.310 nan 0.000 0.527 250 F N 1.798 121.796 119.950 0.081 0.000 2.539 250 F HA 0.659 5.191 4.527 0.010 0.000 0.328 250 F C -0.400 175.494 175.800 0.156 0.000 1.148 250 F CA -0.284 57.862 58.000 0.243 0.000 0.940 250 F CB 1.703 40.777 39.000 0.124 0.000 1.194 250 F HN 0.812 nan 8.300 nan 0.000 0.438 251 S N 4.872 120.301 115.700 -0.451 0.000 2.536 251 S HA 0.446 4.922 4.470 0.011 0.000 0.271 251 S C 0.093 174.339 174.600 -0.591 0.000 1.134 251 S CA -0.543 57.350 58.200 -0.511 0.000 0.897 251 S CB 0.640 63.858 63.200 0.030 0.000 1.094 251 S HN 0.452 nan 8.310 nan 0.000 0.473 252 F N 1.403 121.164 119.950 -0.315 0.000 2.451 252 F HA 0.204 4.735 4.527 0.008 0.000 0.299 252 F C 1.380 177.110 175.800 -0.117 0.000 1.101 252 F CA 0.174 58.032 58.000 -0.237 0.000 1.436 252 F CB -0.123 38.808 39.000 -0.114 0.000 1.074 252 F HN 0.489 nan 8.300 nan 0.000 0.553 253 D N 0.396 120.862 120.400 0.110 0.000 2.428 253 D HA 0.341 4.988 4.640 0.011 0.000 0.221 253 D C 1.306 177.666 176.300 0.100 0.000 1.123 253 D CA 0.093 54.176 54.000 0.139 0.000 0.869 253 D CB 1.235 42.199 40.800 0.273 0.000 1.032 253 D HN 0.097 nan 8.370 nan 0.000 0.506 254 A N 3.002 125.848 122.820 0.045 0.000 2.093 254 A HA -0.239 4.088 4.320 0.011 0.000 0.222 254 A C 2.037 179.629 177.584 0.015 0.000 1.162 254 A CA 2.340 54.411 52.037 0.056 0.000 0.655 254 A CB -0.745 18.273 19.000 0.030 0.000 0.805 254 A HN 0.656 nan 8.150 nan 0.000 0.461 255 T N -4.503 109.983 114.554 -0.115 0.000 2.995 255 T HA 0.025 4.382 4.350 0.011 0.000 0.269 255 T C 0.929 175.345 174.700 -0.473 0.000 1.091 255 T CA 1.128 63.013 62.100 -0.359 0.000 1.128 255 T CB -0.397 68.108 68.868 -0.606 0.000 0.891 255 T HN 0.311 nan 8.240 nan 0.000 0.492 256 F N 0.354 120.377 119.950 0.122 0.000 2.683 256 F HA 0.437 4.971 4.527 0.012 0.000 0.306 256 F C 0.545 176.501 175.800 0.261 0.000 1.102 256 F CA -1.358 56.785 58.000 0.239 0.000 1.244 256 F CB -0.151 38.984 39.000 0.224 0.000 1.029 256 F HN 0.249 nan 8.300 nan 0.000 0.545 257 H N 0.447 119.611 119.070 0.156 0.000 2.467 257 H HA 0.608 5.170 4.556 0.010 0.000 0.331 257 H C 0.731 176.095 175.328 0.060 0.000 1.120 257 H CA -0.396 55.686 56.048 0.057 0.000 1.270 257 H CB 1.373 31.124 29.762 -0.019 0.000 1.466 257 H HN 0.166 nan 8.280 nan 0.000 0.504 258 A N 2.927 125.361 122.820 -0.644 0.000 2.869 258 A HA -0.178 4.148 4.320 0.011 0.000 0.280 258 A C -0.158 177.337 177.584 -0.147 0.000 1.458 258 A CA 0.815 52.586 52.037 -0.444 0.000 0.776 258 A CB -2.096 16.636 19.000 -0.446 0.000 1.028 258 A HN 0.513 nan 8.150 nan 0.000 0.547 259 K N 0.177 120.520 120.400 -0.094 0.000 2.087 259 K HA 0.702 5.028 4.320 0.011 0.000 0.255 259 K C 0.385 177.005 176.600 0.032 0.000 0.988 259 K CA -0.327 55.985 56.287 0.041 0.000 0.915 259 K CB 0.885 33.537 32.500 0.253 0.000 1.043 259 K HN 0.392 nan 8.250 nan 0.000 0.457 260 K N 1.041 121.533 120.400 0.154 0.000 2.346 260 K HA 0.421 4.747 4.320 0.011 0.000 0.238 260 K C -0.681 176.112 176.600 0.321 0.000 1.039 260 K CA -0.777 55.628 56.287 0.197 0.000 0.861 260 K CB 1.903 34.466 32.500 0.105 0.000 1.278 260 K HN 0.555 nan 8.250 nan 0.000 0.460 261 Q N 0.771 120.768 119.800 0.328 0.000 2.391 261 Q HA 0.472 4.818 4.340 0.011 0.000 0.279 261 Q C -1.787 174.318 176.000 0.174 0.000 1.028 261 Q CA -0.619 55.367 55.803 0.305 0.000 0.836 261 Q CB 2.067 31.118 28.738 0.522 0.000 1.414 261 Q HN 0.489 nan 8.270 nan 0.000 0.397 262 I N 4.105 124.714 120.570 0.066 0.000 2.569 262 I HA 0.528 4.705 4.170 0.011 0.000 0.290 262 I C -2.709 173.414 176.117 0.012 0.000 1.088 262 I CA -2.325 58.998 61.300 0.038 0.000 1.047 262 I CB 2.271 40.261 38.000 -0.017 0.000 1.237 262 I HN 0.582 nan 8.210 nan 0.000 0.421 263 P HA 0.211 nan 4.420 nan 0.000 0.277 263 P C -1.236 176.063 177.300 -0.002 0.000 1.276 263 P CA -0.364 62.721 63.100 -0.026 0.000 0.788 263 P CB 0.719 32.461 31.700 0.071 0.000 1.114 264 C N 2.166 121.472 119.300 0.010 0.000 2.478 264 C HA 0.458 4.924 4.460 0.011 0.000 0.334 264 C C -0.831 174.258 174.990 0.166 0.000 1.106 264 C CA -0.680 58.384 59.018 0.075 0.000 1.363 264 C CB -1.186 26.579 27.740 0.041 0.000 1.941 264 C HN 0.310 nan 8.230 nan 0.000 0.436 265 I N 6.991 127.639 120.570 0.129 0.000 2.337 265 I HA 0.283 4.459 4.170 0.011 0.000 0.291 265 I C 0.113 176.334 176.117 0.173 0.000 1.046 265 I CA 0.081 61.462 61.300 0.134 0.000 1.324 265 I CB 1.009 39.046 38.000 0.062 0.000 1.409 265 I HN 0.344 nan 8.210 nan 0.000 0.494 266 V N 5.679 125.748 119.914 0.259 0.000 2.326 266 V HA 0.273 4.399 4.120 0.011 0.000 0.281 266 V C 0.295 176.578 176.094 0.315 0.000 1.015 266 V CA -0.395 62.084 62.300 0.299 0.000 0.823 266 V CB 1.426 33.499 31.823 0.418 0.000 1.009 266 V HN 0.819 nan 8.190 nan 0.000 0.436 267 S N 4.948 120.779 115.700 0.218 0.000 2.456 267 S HA 0.652 5.128 4.470 0.011 0.000 0.316 267 S C 0.155 174.875 174.600 0.199 0.000 1.089 267 S CA -0.603 57.714 58.200 0.196 0.000 1.101 267 S CB 1.139 64.414 63.200 0.125 0.000 0.995 267 S HN 0.612 nan 8.310 nan 0.000 0.468 268 M N 4.935 124.676 119.600 0.235 0.000 2.484 268 M HA 0.412 4.898 4.480 0.011 0.000 0.307 268 M C -0.353 176.071 176.300 0.207 0.000 1.149 268 M CA 0.138 55.575 55.300 0.228 0.000 0.972 268 M CB 0.127 32.909 32.600 0.304 0.000 1.400 268 M HN 0.500 nan 8.290 nan 0.000 0.508 269 L N 0.109 121.446 121.223 0.191 0.000 2.467 269 L HA 0.185 4.531 4.340 0.011 0.000 0.270 269 L C 1.337 178.300 176.870 0.155 0.000 1.205 269 L CA 0.086 55.065 54.840 0.231 0.000 0.828 269 L CB 0.490 42.707 42.059 0.263 0.000 1.101 269 L HN 0.384 nan 8.230 nan 0.000 0.479 270 T N -2.425 112.212 114.554 0.138 0.000 3.044 270 T HA 0.293 4.649 4.350 0.011 0.000 0.260 270 T C 0.343 174.914 174.700 -0.215 0.000 1.019 270 T CA -0.229 61.864 62.100 -0.012 0.000 0.921 270 T CB 0.251 69.134 68.868 0.025 0.000 1.053 270 T HN 0.530 nan 8.240 nan 0.000 0.533 271 K N 0.451 120.590 120.400 -0.436 0.000 2.548 271 K HA 0.462 4.789 4.320 0.011 0.000 0.282 271 K C -1.226 175.135 176.600 -0.399 0.000 1.006 271 K CA -0.877 55.047 56.287 -0.605 0.000 0.892 271 K CB 2.137 33.946 32.500 -1.153 0.000 1.499 271 K HN 0.086 nan 8.250 nan 0.000 0.433 272 E N 0.960 120.989 120.200 -0.286 0.000 2.366 272 E HA 0.186 4.543 4.350 0.011 0.000 0.266 272 E C -1.097 175.355 176.600 -0.248 0.000 1.051 272 E CA -0.429 55.816 56.400 -0.259 0.000 0.884 272 E CB 0.712 30.281 29.700 -0.218 0.000 1.006 272 E HN 0.128 nan 8.360 nan 0.000 0.417 273 L N 3.957 124.955 121.223 -0.375 0.000 2.333 273 L HA 0.383 4.729 4.340 0.011 0.000 0.280 273 L C -1.877 174.518 176.870 -0.792 0.000 1.004 273 L CA -0.480 54.146 54.840 -0.358 0.000 0.820 273 L CB 0.621 42.552 42.059 -0.214 0.000 1.247 273 L HN 0.407 nan 8.230 nan 0.000 0.416 274 Y N 4.653 124.687 120.300 -0.444 0.000 2.391 274 Y HA 0.393 4.949 4.550 0.010 0.000 0.341 274 Y C -0.140 175.390 175.900 -0.617 0.000 0.965 274 Y CA -0.535 57.195 58.100 -0.616 0.000 1.067 274 Y CB 1.473 39.415 38.460 -0.863 0.000 1.199 274 Y HN 0.451 nan 8.280 nan 0.000 0.450 275 F N 3.338 123.268 119.950 -0.034 0.000 2.740 275 F HA 0.160 4.694 4.527 0.012 0.000 0.294 275 F C -0.434 175.461 175.800 0.158 0.000 1.225 275 F CA -0.778 57.254 58.000 0.053 0.000 1.426 275 F CB -1.071 37.987 39.000 0.097 0.000 1.021 275 F HN 0.388 nan 8.300 nan 0.000 0.508 276 Y N -4.338 116.095 120.300 0.221 0.000 2.689 276 Y HA 0.512 5.068 4.550 0.010 0.000 0.333 276 Y C -0.364 175.630 175.900 0.156 0.000 1.208 276 Y CA -2.016 56.185 58.100 0.169 0.000 1.055 276 Y CB 0.482 39.036 38.460 0.156 0.000 1.304 276 Y HN -0.140 nan 8.280 nan 0.000 0.455 277 H N 0.000 119.228 119.070 0.264 0.000 2.539 277 H HA 0.000 4.562 4.556 0.010 0.000 0.296 277 H CA 0.000 56.134 56.048 0.144 0.000 1.023 277 H CB 0.000 29.822 29.762 0.099 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496