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 1sd3_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.546 175.510 0.060 0.000 1.280 3 N CA 0.000 53.087 53.050 0.062 0.000 0.885 3 N CB 0.000 38.523 38.487 0.061 0.000 1.341 4 R N -0.200 120.331 120.500 0.051 0.000 2.615 4 R HA 0.532 4.877 4.340 0.009 0.000 0.270 4 R C 0.653 176.982 176.300 0.049 0.000 1.081 4 R CA -0.402 55.722 56.100 0.040 0.000 1.154 4 R CB 0.387 30.702 30.300 0.025 0.000 1.063 4 R HN 0.114 nan 8.270 nan 0.000 0.519 5 S N 2.210 117.935 115.700 0.042 0.000 2.564 5 S HA 0.188 4.664 4.470 0.009 0.000 0.278 5 S C 0.440 175.052 174.600 0.020 0.000 1.333 5 S CA -0.872 57.363 58.200 0.057 0.000 1.048 5 S CB 0.462 63.686 63.200 0.039 0.000 0.900 5 S HN 0.461 nan 8.310 nan 0.000 0.505 6 L N 2.286 123.507 121.223 -0.002 0.000 2.395 6 L HA 0.374 4.720 4.340 0.009 0.000 0.269 6 L C 0.059 176.891 176.870 -0.063 0.000 1.133 6 L CA -0.884 53.873 54.840 -0.139 0.000 0.812 6 L CB 0.329 42.122 42.059 -0.443 0.000 1.125 6 L HN 0.566 nan 8.230 nan 0.000 0.452 7 I N 3.276 123.784 120.570 -0.103 0.000 2.304 7 I HA 0.222 4.398 4.170 0.009 0.000 0.291 7 I C -0.035 176.011 176.117 -0.119 0.000 1.018 7 I CA -0.307 60.952 61.300 -0.068 0.000 1.260 7 I CB 1.349 39.313 38.000 -0.060 0.000 1.390 7 I HN 0.176 nan 8.210 nan 0.000 0.475 8 V N 5.745 125.602 119.914 -0.094 0.000 2.347 8 V HA 0.283 4.408 4.120 0.009 0.000 0.280 8 V C 0.523 176.523 176.094 -0.156 0.000 1.021 8 V CA -0.493 61.714 62.300 -0.156 0.000 0.847 8 V CB 1.661 33.375 31.823 -0.181 0.000 0.990 8 V HN 0.804 nan 8.190 nan 0.000 0.444 9 T N 3.796 118.253 114.554 -0.162 0.000 2.909 9 T HA 0.616 4.972 4.350 0.009 0.000 0.286 9 T C -0.140 174.445 174.700 -0.192 0.000 1.002 9 T CA 0.184 62.189 62.100 -0.160 0.000 1.074 9 T CB 1.348 70.138 68.868 -0.130 0.000 0.984 9 T HN 0.935 nan 8.240 nan 0.000 0.495 10 T N 3.050 117.473 114.554 -0.218 0.000 2.648 10 T HA 0.672 5.027 4.350 0.009 0.000 0.304 10 T C -1.848 172.695 174.700 -0.262 0.000 1.312 10 T CA -0.646 61.306 62.100 -0.246 0.000 1.023 10 T CB 1.020 69.718 68.868 -0.282 0.000 1.612 10 T HN 0.663 nan 8.240 nan 0.000 0.487 11 I N 1.319 121.717 120.570 -0.286 0.000 2.802 11 I HA 0.523 4.698 4.170 0.009 0.000 0.298 11 I C -1.193 174.788 176.117 -0.227 0.000 1.176 11 I CA -1.298 59.828 61.300 -0.290 0.000 1.025 11 I CB 1.794 39.503 38.000 -0.486 0.000 1.243 11 I HN 0.618 nan 8.210 nan 0.000 0.424 12 L N 5.731 126.844 121.223 -0.183 0.000 2.477 12 L HA 0.257 4.603 4.340 0.009 0.000 0.272 12 L C -0.558 176.271 176.870 -0.069 0.000 1.157 12 L CA 0.582 55.324 54.840 -0.164 0.000 0.889 12 L CB 0.075 42.034 42.059 -0.167 0.000 1.158 12 L HN 0.474 nan 8.230 nan 0.000 0.473 13 E N 2.859 123.034 120.200 -0.042 0.000 2.454 13 E HA 0.111 4.466 4.350 0.009 0.000 0.315 13 E C -0.952 175.665 176.600 0.029 0.000 0.907 13 E CA -0.434 56.003 56.400 0.061 0.000 0.797 13 E CB 1.056 30.842 29.700 0.143 0.000 1.396 13 E HN 0.493 nan 8.360 nan 0.000 0.389 14 E N 5.252 125.403 120.200 -0.082 0.000 2.360 14 E HA 0.197 4.552 4.350 0.009 0.000 0.269 14 E C -1.685 174.473 176.600 -0.738 0.000 1.022 14 E CA -1.545 54.653 56.400 -0.337 0.000 0.887 14 E CB 0.808 30.374 29.700 -0.224 0.000 0.990 14 E HN 0.278 nan 8.360 nan 0.000 0.426 15 P HA 0.075 nan 4.420 nan 0.000 0.262 15 P C -0.394 176.409 177.300 -0.829 0.000 1.651 15 P CA 0.022 62.516 63.100 -1.011 0.000 1.119 15 P CB -0.022 30.937 31.700 -1.234 0.000 1.552 16 Y N -0.333 119.717 120.300 -0.417 0.000 2.269 16 Y HA 0.090 4.647 4.550 0.011 0.000 0.294 16 Y C 1.336 177.041 175.900 -0.325 0.000 1.120 16 Y CA 0.647 58.592 58.100 -0.258 0.000 1.159 16 Y CB 0.032 38.429 38.460 -0.105 0.000 1.024 16 Y HN -0.252 nan 8.280 nan 0.000 0.532 17 V N 1.913 121.752 119.914 -0.125 0.000 2.711 17 V HA 0.476 4.601 4.120 0.009 0.000 0.304 17 V C -0.896 175.088 176.094 -0.182 0.000 1.097 17 V CA -1.012 61.184 62.300 -0.174 0.000 0.906 17 V CB 2.071 33.794 31.823 -0.166 0.000 1.015 17 V HN 0.153 nan 8.190 nan 0.000 0.427 18 L N 0.598 121.726 121.223 -0.159 0.000 2.671 18 L HA 0.744 5.090 4.340 0.009 0.000 0.259 18 L C -1.228 175.584 176.870 -0.096 0.000 1.021 18 L CA -0.936 53.804 54.840 -0.166 0.000 0.871 18 L CB 1.972 43.987 42.059 -0.073 0.000 1.472 18 L HN 0.382 nan 8.230 nan 0.000 0.410 19 F N 1.253 121.230 119.950 0.045 0.000 2.504 19 F HA 0.316 4.848 4.527 0.008 0.000 0.369 19 F C 0.902 176.674 175.800 -0.046 0.000 1.082 19 F CA -0.112 57.847 58.000 -0.069 0.000 1.216 19 F CB 0.886 39.829 39.000 -0.095 0.000 1.108 19 F HN 0.476 nan 8.300 nan 0.000 0.554 20 K N 4.649 125.115 120.400 0.111 0.000 2.350 20 K HA 0.173 4.498 4.320 0.009 0.000 0.279 20 K C -0.476 176.152 176.600 0.047 0.000 1.027 20 K CA -0.433 55.905 56.287 0.084 0.000 0.969 20 K CB 0.589 33.127 32.500 0.064 0.000 0.954 20 K HN 0.578 nan 8.250 nan 0.000 0.474 21 K N 1.637 122.068 120.400 0.051 0.000 2.110 21 K HA 0.282 4.608 4.320 0.009 0.000 0.263 21 K C -0.771 175.829 176.600 0.001 0.000 0.975 21 K CA -0.585 55.712 56.287 0.018 0.000 0.895 21 K CB 1.761 34.280 32.500 0.031 0.000 1.060 21 K HN 0.507 nan 8.250 nan 0.000 0.448 22 S N 0.545 116.230 115.700 -0.024 0.000 2.556 22 S HA 0.033 4.508 4.470 0.009 0.000 0.280 22 S C -0.176 174.402 174.600 -0.037 0.000 1.141 22 S CA -0.758 57.425 58.200 -0.027 0.000 0.883 22 S CB 0.861 64.038 63.200 -0.039 0.000 1.103 22 S HN 0.798 nan 8.310 nan 0.000 0.453 23 D N 2.705 123.090 120.400 -0.025 0.000 2.219 23 D HA -0.065 4.581 4.640 0.009 0.000 0.205 23 D C 0.589 176.869 176.300 -0.033 0.000 0.970 23 D CA 0.788 54.773 54.000 -0.025 0.000 0.851 23 D CB -0.069 40.722 40.800 -0.014 0.000 0.943 23 D HN 0.660 nan 8.370 nan 0.000 0.488 24 K N 0.618 120.996 120.400 -0.037 0.000 2.238 24 K HA 0.590 4.916 4.320 0.009 0.000 0.239 24 K C -2.996 173.547 176.600 -0.095 0.000 0.987 24 K CA -2.016 54.246 56.287 -0.043 0.000 0.857 24 K CB 1.467 33.959 32.500 -0.015 0.000 1.154 24 K HN -0.322 nan 8.250 nan 0.000 0.439 25 P HA 0.045 nan 4.420 nan 0.000 0.266 25 P C -1.064 175.949 177.300 -0.478 0.000 1.195 25 P CA 0.031 62.946 63.100 -0.308 0.000 0.768 25 P CB 0.425 31.964 31.700 -0.268 0.000 0.838 26 L N 3.477 124.348 121.223 -0.585 0.000 2.334 26 L HA 0.533 4.878 4.340 0.009 0.000 0.273 26 L C -0.436 176.005 176.870 -0.714 0.000 1.013 26 L CA -0.785 53.772 54.840 -0.472 0.000 0.816 26 L CB 1.070 42.985 42.059 -0.241 0.000 1.278 26 L HN 0.390 nan 8.230 nan 0.000 0.431 27 Y N -0.199 120.091 120.300 -0.016 0.000 2.576 27 Y HA 0.634 5.189 4.550 0.009 0.000 0.346 27 Y C 0.924 176.831 175.900 0.012 0.000 1.018 27 Y CA -0.042 58.053 58.100 -0.008 0.000 1.050 27 Y CB 1.890 40.346 38.460 -0.006 0.000 1.280 27 Y HN 0.791 nan 8.280 nan 0.000 0.474 28 G N 1.691 110.612 108.800 0.201 0.000 2.614 28 G HA2 -0.406 3.560 3.960 0.009 0.000 0.303 28 G HA3 -0.406 3.560 3.960 0.009 0.000 0.303 28 G C 0.782 175.791 174.900 0.180 0.000 1.270 28 G CA 0.778 45.968 45.100 0.150 0.000 0.988 28 G HN 0.727 nan 8.290 nan 0.000 0.551 29 N N 1.609 120.395 118.700 0.144 0.000 2.453 29 N HA -0.037 4.709 4.740 0.009 0.000 0.183 29 N C 1.500 177.150 175.510 0.234 0.000 1.041 29 N CA 1.391 54.577 53.050 0.226 0.000 0.900 29 N CB -0.297 38.246 38.487 0.093 0.000 0.961 29 N HN 0.544 nan 8.380 nan 0.000 0.443 30 D N 0.726 121.209 120.400 0.138 0.000 2.350 30 D HA -0.057 4.589 4.640 0.009 0.000 0.216 30 D C 1.519 177.845 176.300 0.044 0.000 0.968 30 D CA 0.400 54.458 54.000 0.097 0.000 0.894 30 D CB 0.026 40.866 40.800 0.066 0.000 0.909 30 D HN 0.351 nan 8.370 nan 0.000 0.520 31 R N -0.574 119.917 120.500 -0.016 0.000 2.235 31 R HA 0.041 4.387 4.340 0.009 0.000 0.213 31 R C 0.237 176.299 176.300 -0.395 0.000 1.059 31 R CA 0.450 56.395 56.100 -0.258 0.000 0.997 31 R CB 0.151 30.190 30.300 -0.435 0.000 0.884 31 R HN 0.091 nan 8.270 nan 0.000 0.462 32 F N 0.096 120.099 119.950 0.090 0.000 2.579 32 F HA 0.342 4.874 4.527 0.009 0.000 0.324 32 F C 0.189 176.003 175.800 0.025 0.000 1.058 32 F CA -1.161 56.863 58.000 0.040 0.000 0.944 32 F CB 1.610 40.604 39.000 -0.010 0.000 1.245 32 F HN -0.092 nan 8.300 nan 0.000 0.477 33 E N 0.059 120.358 120.200 0.165 0.000 2.445 33 E HA 0.792 5.148 4.350 0.009 0.000 0.279 33 E C -0.801 175.639 176.600 -0.265 0.000 1.018 33 E CA -1.255 55.182 56.400 0.062 0.000 0.816 33 E CB 2.363 32.192 29.700 0.214 0.000 1.356 33 E HN 1.028 nan 8.360 nan 0.000 0.462 34 G N -0.277 108.061 108.800 -0.770 0.000 2.347 34 G HA2 -0.152 3.814 3.960 0.009 0.000 0.477 34 G HA3 -0.152 3.814 3.960 0.009 0.000 0.477 34 G C -0.503 173.538 174.900 -1.432 0.000 1.349 34 G CA -0.301 43.797 45.100 -1.671 0.000 1.000 34 G HN 0.695 nan 8.290 nan 0.000 0.605 35 Y N -0.090 119.270 120.300 -1.566 0.000 2.081 35 Y HA -0.190 4.365 4.550 0.009 0.000 0.280 35 Y C 3.069 178.810 175.900 -0.264 0.000 1.163 35 Y CA 3.255 60.973 58.100 -0.636 0.000 1.135 35 Y CB -0.384 38.009 38.460 -0.111 0.000 0.970 35 Y HN 0.589 nan 8.280 nan 0.000 0.498 36 C N 0.102 119.415 119.300 0.023 0.000 2.432 36 C HA -0.120 4.346 4.460 0.009 0.000 0.280 36 C C 2.614 177.475 174.990 -0.215 0.000 1.353 36 C CA 0.448 59.417 59.018 -0.082 0.000 1.766 36 C CB -1.347 26.394 27.740 0.002 0.000 1.924 36 C HN 0.603 nan 8.230 nan 0.000 0.509 37 I N 1.011 121.451 120.570 -0.216 0.000 2.353 37 I HA -0.082 4.093 4.170 0.009 0.000 0.248 37 I C 2.083 178.134 176.117 -0.111 0.000 1.119 37 I CA 1.594 62.807 61.300 -0.145 0.000 1.417 37 I CB -1.387 36.565 38.000 -0.079 0.000 1.078 37 I HN 0.291 nan 8.210 nan 0.000 0.421 38 D N 0.796 121.119 120.400 -0.127 0.000 2.117 38 D HA -0.147 4.498 4.640 0.009 0.000 0.198 38 D C 2.167 178.368 176.300 -0.164 0.000 0.982 38 D CA 0.835 54.798 54.000 -0.061 0.000 0.828 38 D CB -0.211 40.612 40.800 0.039 0.000 0.967 38 D HN 0.154 nan 8.370 nan 0.000 0.464 39 L N 0.705 121.744 121.223 -0.306 0.000 1.994 39 L HA -0.124 4.222 4.340 0.009 0.000 0.208 39 L C 2.116 178.832 176.870 -0.255 0.000 1.071 39 L CA 1.397 56.032 54.840 -0.341 0.000 0.745 39 L CB -0.913 40.838 42.059 -0.513 0.000 0.892 39 L HN 0.030 nan 8.230 nan 0.000 0.431 40 L N 0.026 121.087 121.223 -0.270 0.000 2.043 40 L HA -0.241 4.104 4.340 0.009 0.000 0.212 40 L C 2.747 179.433 176.870 -0.307 0.000 1.075 40 L CA 2.218 56.867 54.840 -0.318 0.000 0.752 40 L CB -0.880 40.930 42.059 -0.416 0.000 0.891 40 L HN 0.432 nan 8.230 nan 0.000 0.432 41 R N -0.727 119.678 120.500 -0.158 0.000 2.083 41 R HA -0.172 4.174 4.340 0.009 0.000 0.237 41 R C 2.138 178.383 176.300 -0.091 0.000 1.137 41 R CA 1.698 57.784 56.100 -0.024 0.000 0.951 41 R CB -0.199 30.130 30.300 0.049 0.000 0.851 41 R HN 0.465 nan 8.270 nan 0.000 0.434 42 E N 0.752 120.889 120.200 -0.106 0.000 2.077 42 E HA -0.208 4.147 4.350 0.009 0.000 0.193 42 E C 2.160 178.680 176.600 -0.133 0.000 0.989 42 E CA 1.183 57.524 56.400 -0.099 0.000 0.800 42 E CB -0.242 29.406 29.700 -0.087 0.000 0.746 42 E HN 0.439 nan 8.360 nan 0.000 0.452 43 L N 1.369 122.501 121.223 -0.152 0.000 2.042 43 L HA -0.199 4.147 4.340 0.009 0.000 0.210 43 L C 2.768 179.399 176.870 -0.399 0.000 1.076 43 L CA 1.606 56.373 54.840 -0.122 0.000 0.749 43 L CB -0.730 41.334 42.059 0.008 0.000 0.893 43 L HN 0.163 nan 8.230 nan 0.000 0.432 44 S N -0.971 114.299 115.700 -0.716 0.000 2.399 44 S HA -0.173 4.303 4.470 0.009 0.000 0.231 44 S C 1.975 176.196 174.600 -0.631 0.000 1.022 44 S CA 1.493 58.896 58.200 -1.329 0.000 0.983 44 S CB -0.756 62.076 63.200 -0.614 0.000 0.803 44 S HN 0.597 nan 8.310 nan 0.000 0.480 45 T N -0.155 114.215 114.554 -0.306 0.000 3.009 45 T HA 0.279 4.635 4.350 0.009 0.000 0.258 45 T C 1.856 176.485 174.700 -0.117 0.000 1.063 45 T CA 0.522 62.525 62.100 -0.163 0.000 1.139 45 T CB -0.629 68.185 68.868 -0.089 0.000 0.890 45 T HN 0.395 nan 8.240 nan 0.000 0.471 46 I N 0.882 121.385 120.570 -0.111 0.000 2.202 46 I HA 0.008 4.184 4.170 0.009 0.000 0.242 46 I C 2.212 178.318 176.117 -0.018 0.000 1.091 46 I CA 1.277 62.548 61.300 -0.047 0.000 1.368 46 I CB -0.176 37.809 38.000 -0.026 0.000 1.058 46 I HN 0.194 nan 8.210 nan 0.000 0.410 47 L N 0.119 121.328 121.223 -0.023 0.000 2.529 47 L HA 0.235 4.581 4.340 0.009 0.000 0.223 47 L C 1.040 177.979 176.870 0.115 0.000 1.113 47 L CA 0.310 55.211 54.840 0.102 0.000 0.861 47 L CB -0.299 41.938 42.059 0.296 0.000 1.012 47 L HN 0.436 nan 8.230 nan 0.000 0.461 48 G N 1.497 110.281 108.800 -0.026 0.000 2.417 48 G HA2 -0.277 3.688 3.960 0.009 0.000 0.291 48 G HA3 -0.277 3.688 3.960 0.009 0.000 0.291 48 G C -0.367 174.619 174.900 0.143 0.000 1.094 48 G CA 0.190 45.301 45.100 0.019 0.000 1.146 48 G HN 0.307 nan 8.290 nan 0.000 0.519 49 F N -1.013 118.995 119.950 0.096 0.000 2.626 49 F HA 0.907 5.440 4.527 0.011 0.000 0.311 49 F C -0.024 175.851 175.800 0.124 0.000 1.088 49 F CA -1.121 56.941 58.000 0.103 0.000 0.949 49 F CB 0.967 40.024 39.000 0.095 0.000 1.322 49 F HN 0.516 nan 8.300 nan 0.000 0.461 50 T N -0.226 114.586 114.554 0.431 0.000 2.952 50 T HA 0.841 5.196 4.350 0.009 0.000 0.286 50 T C -1.179 173.768 174.700 0.412 0.000 1.024 50 T CA -0.466 61.786 62.100 0.253 0.000 1.029 50 T CB 1.966 70.872 68.868 0.063 0.000 1.094 50 T HN 1.250 nan 8.240 nan 0.000 0.515 51 Y N -2.198 118.201 120.300 0.165 0.000 2.725 51 Y HA 0.789 5.344 4.550 0.009 0.000 0.333 51 Y C -1.389 174.543 175.900 0.053 0.000 1.242 51 Y CA -1.330 56.831 58.100 0.102 0.000 1.059 51 Y CB 1.098 39.653 38.460 0.159 0.000 1.306 51 Y HN 0.739 nan 8.280 nan 0.000 0.454 52 E N 1.540 121.851 120.200 0.185 0.000 2.272 52 E HA 0.540 4.895 4.350 0.009 0.000 0.269 52 E C -1.427 175.259 176.600 0.143 0.000 0.877 52 E CA -0.906 55.560 56.400 0.110 0.000 0.755 52 E CB 3.117 32.850 29.700 0.055 0.000 1.192 52 E HN 0.582 nan 8.360 nan 0.000 0.422 53 I N 2.697 123.329 120.570 0.104 0.000 2.365 53 I HA 0.314 4.490 4.170 0.009 0.000 0.291 53 I C 0.219 176.268 176.117 -0.113 0.000 1.004 53 I CA -0.341 60.903 61.300 -0.095 0.000 1.311 53 I CB 0.780 38.544 38.000 -0.393 0.000 1.401 53 I HN 0.243 nan 8.210 nan 0.000 0.491 54 R N 7.339 127.749 120.500 -0.150 0.000 2.599 54 R HA 0.594 4.940 4.340 0.009 0.000 0.295 54 R C -1.736 174.484 176.300 -0.133 0.000 0.963 54 R CA -0.730 55.321 56.100 -0.081 0.000 0.883 54 R CB 1.556 31.827 30.300 -0.049 0.000 1.171 54 R HN 0.621 nan 8.270 nan 0.000 0.450 55 L N 4.239 125.428 121.223 -0.056 0.000 2.276 55 L HA 0.276 4.621 4.340 0.009 0.000 0.286 55 L C 0.605 177.444 176.870 -0.053 0.000 1.061 55 L CA -0.932 53.868 54.840 -0.066 0.000 0.807 55 L CB 1.647 43.728 42.059 0.037 0.000 1.177 55 L HN 0.459 nan 8.230 nan 0.000 0.429 56 V N 5.175 125.034 119.914 -0.093 0.000 2.583 56 V HA -0.105 4.021 4.120 0.009 0.000 0.302 56 V C 1.501 177.576 176.094 -0.031 0.000 1.033 56 V CA 0.423 62.680 62.300 -0.073 0.000 1.194 56 V CB 0.349 32.106 31.823 -0.111 0.000 0.879 56 V HN 0.865 nan 8.190 nan 0.000 0.482 57 E N 4.169 124.363 120.200 -0.010 0.000 2.085 57 E HA -0.199 4.156 4.350 0.009 0.000 0.194 57 E C 1.256 177.866 176.600 0.017 0.000 0.994 57 E CA 1.725 58.132 56.400 0.011 0.000 0.801 57 E CB -0.055 29.653 29.700 0.015 0.000 0.743 57 E HN 1.071 nan 8.360 nan 0.000 0.453 58 D N -0.566 119.844 120.400 0.016 0.000 2.328 58 D HA 0.037 4.683 4.640 0.009 0.000 0.226 58 D C 1.154 177.470 176.300 0.027 0.000 1.066 58 D CA 0.638 54.655 54.000 0.028 0.000 0.861 58 D CB -0.090 40.733 40.800 0.038 0.000 0.912 58 D HN 0.184 nan 8.370 nan 0.000 0.521 59 G N 0.322 109.126 108.800 0.007 0.000 2.203 59 G HA2 -0.337 3.628 3.960 0.009 0.000 0.263 59 G HA3 -0.337 3.628 3.960 0.009 0.000 0.263 59 G C 0.023 174.923 174.900 -0.000 0.000 1.012 59 G CA 0.608 45.706 45.100 -0.004 0.000 0.749 59 G HN 0.513 nan 8.290 nan 0.000 0.512 60 K N -1.836 118.564 120.400 0.002 0.000 2.281 60 K HA 0.609 4.935 4.320 0.009 0.000 0.242 60 K C 0.536 177.145 176.600 0.014 0.000 0.971 60 K CA -1.117 55.208 56.287 0.065 0.000 0.834 60 K CB 1.268 33.838 32.500 0.117 0.000 1.181 60 K HN -0.017 nan 8.250 nan 0.000 0.435 61 Y N 0.527 120.872 120.300 0.074 0.000 2.153 61 Y HA 0.098 4.652 4.550 0.007 0.000 0.289 61 Y C 1.107 177.078 175.900 0.118 0.000 1.119 61 Y CA 1.192 59.335 58.100 0.071 0.000 1.116 61 Y CB 0.514 39.017 38.460 0.072 0.000 1.004 61 Y HN 0.792 nan 8.280 nan 0.000 0.501 62 G N -0.790 108.219 108.800 0.349 0.000 2.196 62 G HA2 0.491 4.457 3.960 0.009 0.000 0.215 62 G HA3 0.491 4.457 3.960 0.009 0.000 0.215 62 G C -1.756 173.436 174.900 0.488 0.000 1.640 62 G CA -0.446 44.890 45.100 0.394 0.000 0.946 62 G HN 0.450 nan 8.290 nan 0.000 0.710 63 A N 1.874 124.901 122.820 0.345 0.000 2.587 63 A HA 0.902 5.228 4.320 0.009 0.000 0.293 63 A C -0.414 176.866 177.584 -0.506 0.000 1.087 63 A CA -0.584 51.433 52.037 -0.033 0.000 0.692 63 A CB 1.959 20.956 19.000 -0.006 0.000 1.291 63 A HN 1.127 nan 8.150 nan 0.000 0.407 64 Q N 1.005 120.192 119.800 -1.021 0.000 2.256 64 Q HA 0.261 4.606 4.340 0.009 0.000 0.254 64 Q C -0.703 175.030 176.000 -0.444 0.000 0.916 64 Q CA -0.512 54.666 55.803 -1.043 0.000 0.932 64 Q CB 0.894 28.885 28.738 -1.245 0.000 1.207 64 Q HN 0.743 nan 8.270 nan 0.000 0.426 65 D N 2.808 123.032 120.400 -0.293 0.000 2.424 65 D HA -0.064 4.581 4.640 0.009 0.000 0.244 65 D C -0.005 176.224 176.300 -0.118 0.000 1.134 65 D CA 0.075 53.990 54.000 -0.141 0.000 0.881 65 D CB 1.058 41.810 40.800 -0.081 0.000 1.191 65 D HN 0.657 nan 8.370 nan 0.000 0.445 66 D N 2.823 123.184 120.400 -0.064 0.000 2.117 66 D HA -0.124 4.521 4.640 0.009 0.000 0.197 66 D C 1.948 178.231 176.300 -0.028 0.000 0.987 66 D CA 0.933 54.911 54.000 -0.037 0.000 0.829 66 D CB 0.345 41.149 40.800 0.007 0.000 0.961 66 D HN 0.243 nan 8.370 nan 0.000 0.460 67 V N 2.134 122.035 119.914 -0.021 0.000 2.231 67 V HA -0.216 3.909 4.120 0.009 0.000 0.240 67 V C 1.745 177.828 176.094 -0.018 0.000 1.039 67 V CA 2.087 64.379 62.300 -0.013 0.000 0.998 67 V CB -0.629 31.190 31.823 -0.006 0.000 0.639 67 V HN 0.215 nan 8.190 nan 0.000 0.451 68 N N 0.478 119.165 118.700 -0.022 0.000 2.336 68 N HA 0.195 4.941 4.740 0.009 0.000 0.189 68 N C 1.305 176.798 175.510 -0.028 0.000 1.113 68 N CA 0.872 53.912 53.050 -0.017 0.000 0.858 68 N CB 0.258 38.741 38.487 -0.007 0.000 0.970 68 N HN 0.529 nan 8.380 nan 0.000 0.471 69 G N -0.823 107.940 108.800 -0.062 0.000 2.175 69 G HA2 -0.320 3.645 3.960 0.009 0.000 0.265 69 G HA3 -0.320 3.645 3.960 0.009 0.000 0.265 69 G C -0.338 174.496 174.900 -0.110 0.000 0.979 69 G CA 0.319 45.360 45.100 -0.097 0.000 0.663 69 G HN 0.386 nan 8.290 nan 0.000 0.533 70 Q N -0.982 118.777 119.800 -0.069 0.000 2.299 70 Q HA 0.486 4.831 4.340 0.009 0.000 0.246 70 Q C 0.266 176.238 176.000 -0.048 0.000 0.935 70 Q CA -0.323 55.481 55.803 0.002 0.000 0.887 70 Q CB 0.749 29.508 28.738 0.036 0.000 1.223 70 Q HN 0.449 nan 8.270 nan 0.000 0.439 71 W N 1.856 123.164 121.300 0.014 0.000 2.253 71 W HA 0.209 4.875 4.660 0.009 0.000 0.348 71 W C 0.717 177.249 176.519 0.022 0.000 1.229 71 W CA -0.016 57.341 57.345 0.020 0.000 1.335 71 W CB 0.642 30.111 29.460 0.015 0.000 1.165 71 W HN 0.692 nan 8.180 nan 0.000 0.631 72 N N -0.026 118.865 118.700 0.317 0.000 3.283 72 N HA 0.759 5.504 4.740 0.009 0.000 0.338 72 N C 0.372 176.001 175.510 0.197 0.000 1.517 72 N CA -0.110 53.056 53.050 0.194 0.000 0.733 72 N CB -0.060 38.502 38.487 0.125 0.000 1.797 72 N HN 0.731 nan 8.380 nan 0.000 0.637 73 G N -0.303 108.571 108.800 0.124 0.000 2.575 73 G HA2 -0.326 3.640 3.960 0.009 0.000 0.267 73 G HA3 -0.326 3.640 3.960 0.009 0.000 0.267 73 G C 0.653 175.577 174.900 0.040 0.000 1.264 73 G CA 0.668 45.819 45.100 0.084 0.000 0.935 73 G HN 0.675 nan 8.290 nan 0.000 0.568 74 M N -0.493 119.107 119.600 -0.000 0.000 2.229 74 M HA -0.078 4.408 4.480 0.009 0.000 0.264 74 M C 2.793 179.062 176.300 -0.052 0.000 1.063 74 M CA 1.817 57.087 55.300 -0.049 0.000 1.114 74 M CB -0.471 32.077 32.600 -0.088 0.000 1.387 74 M HN 0.378 nan 8.290 nan 0.000 0.420 75 V N 0.242 120.143 119.914 -0.022 0.000 2.287 75 V HA -0.290 3.836 4.120 0.009 0.000 0.248 75 V C 2.420 178.449 176.094 -0.108 0.000 1.053 75 V CA 2.084 64.303 62.300 -0.134 0.000 1.027 75 V CB -0.769 30.939 31.823 -0.191 0.000 0.646 75 V HN 0.422 nan 8.190 nan 0.000 0.447 76 R N 0.562 121.078 120.500 0.027 0.000 2.092 76 R HA -0.125 4.220 4.340 0.009 0.000 0.231 76 R C 2.101 178.408 176.300 0.011 0.000 1.119 76 R CA 1.590 57.723 56.100 0.056 0.000 0.970 76 R CB -0.526 29.852 30.300 0.130 0.000 0.864 76 R HN 0.631 nan 8.270 nan 0.000 0.440 77 E N -0.094 120.102 120.200 -0.006 0.000 2.150 77 E HA -0.154 4.201 4.350 0.009 0.000 0.193 77 E C 1.879 178.463 176.600 -0.026 0.000 0.985 77 E CA 1.220 57.611 56.400 -0.016 0.000 0.814 77 E CB -0.075 29.605 29.700 -0.034 0.000 0.752 77 E HN 0.360 nan 8.360 nan 0.000 0.466 78 L N 0.522 121.708 121.223 -0.062 0.000 2.072 78 L HA -0.113 4.233 4.340 0.009 0.000 0.205 78 L C 2.443 179.317 176.870 0.006 0.000 1.079 78 L CA 0.668 55.463 54.840 -0.075 0.000 0.752 78 L CB -0.265 41.697 42.059 -0.162 0.000 0.906 78 L HN 0.122 nan 8.230 nan 0.000 0.436 79 I N 0.119 120.669 120.570 -0.034 0.000 2.163 79 I HA -0.298 3.878 4.170 0.009 0.000 0.243 79 I C 1.405 177.531 176.117 0.014 0.000 1.085 79 I CA 1.324 62.612 61.300 -0.020 0.000 1.347 79 I CB -0.302 37.663 38.000 -0.058 0.000 1.044 79 I HN 0.271 nan 8.210 nan 0.000 0.408 80 D N -0.320 120.091 120.400 0.018 0.000 2.336 80 D HA -0.019 4.627 4.640 0.009 0.000 0.229 80 D C 0.193 176.540 176.300 0.078 0.000 1.061 80 D CA 0.327 54.326 54.000 -0.002 0.000 0.875 80 D CB -0.377 40.427 40.800 0.008 0.000 0.904 80 D HN 0.436 nan 8.370 nan 0.000 0.525 81 H N -0.516 118.525 119.070 -0.049 0.000 2.791 81 H HA -0.170 4.393 4.556 0.011 0.000 0.302 81 H C 0.799 176.101 175.328 -0.045 0.000 1.198 81 H CA 0.355 56.373 56.048 -0.050 0.000 1.145 81 H CB -0.932 28.807 29.762 -0.038 0.000 1.385 81 H HN 0.205 nan 8.280 nan 0.000 0.409 82 K N -0.081 120.352 120.400 0.055 0.000 2.444 82 K HA 0.408 4.734 4.320 0.009 0.000 0.193 82 K C 0.642 177.227 176.600 -0.025 0.000 1.024 82 K CA 0.689 56.985 56.287 0.014 0.000 1.077 82 K CB 0.892 33.396 32.500 0.007 0.000 0.833 82 K HN 0.329 nan 8.250 nan 0.000 0.517 83 A N 0.368 123.155 122.820 -0.054 0.000 2.594 83 A HA 0.263 4.589 4.320 0.009 0.000 0.295 83 A C -0.710 176.781 177.584 -0.156 0.000 1.071 83 A CA -0.764 51.212 52.037 -0.102 0.000 0.685 83 A CB 1.241 20.175 19.000 -0.110 0.000 1.285 83 A HN -0.036 nan 8.150 nan 0.000 0.405 84 D N 0.094 120.375 120.400 -0.200 0.000 2.240 84 D HA 0.186 4.832 4.640 0.009 0.000 0.206 84 D C 0.204 176.329 176.300 -0.291 0.000 0.963 84 D CA 1.293 55.134 54.000 -0.265 0.000 0.863 84 D CB 0.313 40.915 40.800 -0.331 0.000 0.973 84 D HN 0.457 nan 8.370 nan 0.000 0.501 85 L N -0.456 120.598 121.223 -0.282 0.000 2.415 85 L HA 0.619 4.964 4.340 0.009 0.000 0.256 85 L C -1.131 175.614 176.870 -0.208 0.000 1.010 85 L CA -1.121 53.561 54.840 -0.263 0.000 0.826 85 L CB 2.465 44.325 42.059 -0.331 0.000 1.405 85 L HN -0.278 nan 8.230 nan 0.000 0.410 86 A N 1.544 124.259 122.820 -0.176 0.000 2.363 86 A HA 0.730 5.055 4.320 0.009 0.000 0.296 86 A C -1.027 176.495 177.584 -0.105 0.000 1.237 86 A CA -0.421 51.529 52.037 -0.146 0.000 0.773 86 A CB 1.164 20.083 19.000 -0.134 0.000 1.153 86 A HN 0.334 nan 8.150 nan 0.000 0.473 87 V N 2.233 122.068 119.914 -0.132 0.000 2.304 87 V HA 0.773 4.898 4.120 0.009 0.000 0.278 87 V C 0.352 176.382 176.094 -0.107 0.000 1.018 87 V CA 0.554 62.788 62.300 -0.111 0.000 0.814 87 V CB 0.289 31.998 31.823 -0.190 0.000 1.021 87 V HN 1.417 nan 8.190 nan 0.000 0.440 88 A N 6.530 129.337 122.820 -0.021 0.000 2.483 88 A HA 0.835 5.160 4.320 0.009 0.000 0.297 88 A C -3.017 174.522 177.584 -0.076 0.000 1.112 88 A CA -0.926 51.066 52.037 -0.074 0.000 0.637 88 A CB 1.416 20.327 19.000 -0.149 0.000 1.315 88 A HN 0.414 nan 8.150 nan 0.000 0.462 89 P HA 0.292 nan 4.420 nan 0.000 0.230 89 P C -0.861 175.959 177.300 -0.800 0.000 1.791 89 P CA 0.180 62.552 63.100 -1.212 0.000 1.020 89 P CB -0.371 30.237 31.700 -1.820 0.000 1.977 90 L N 2.019 123.091 121.223 -0.252 0.000 2.261 90 L HA 0.511 4.856 4.340 0.009 0.000 0.289 90 L C 0.218 177.195 176.870 0.179 0.000 1.059 90 L CA -0.697 54.199 54.840 0.094 0.000 0.816 90 L CB 0.620 42.811 42.059 0.221 0.000 1.191 90 L HN 0.159 nan 8.230 nan 0.000 0.431 91 A N 6.230 129.154 122.820 0.174 0.000 2.488 91 A HA 0.322 4.648 4.320 0.009 0.000 0.249 91 A C 0.123 177.580 177.584 -0.211 0.000 1.083 91 A CA -0.128 51.951 52.037 0.070 0.000 0.768 91 A CB -0.366 18.648 19.000 0.024 0.000 1.017 91 A HN 0.730 nan 8.150 nan 0.000 0.496 92 I N 3.196 123.472 120.570 -0.489 0.000 2.379 92 I HA 0.268 4.443 4.170 0.009 0.000 0.290 92 I C 0.774 176.561 176.117 -0.551 0.000 1.063 92 I CA 0.360 61.007 61.300 -1.088 0.000 1.351 92 I CB 0.707 38.222 38.000 -0.809 0.000 1.410 92 I HN 0.792 nan 8.210 nan 0.000 0.505 93 T N 1.847 116.143 114.554 -0.430 0.000 2.906 93 T HA 0.252 4.608 4.350 0.009 0.000 0.295 93 T C 0.610 175.330 174.700 0.034 0.000 1.061 93 T CA -0.658 61.388 62.100 -0.089 0.000 1.000 93 T CB 1.401 70.291 68.868 0.037 0.000 1.103 93 T HN 0.458 nan 8.240 nan 0.000 0.486 94 Y N 2.689 122.984 120.300 -0.010 0.000 2.114 94 Y HA -0.154 4.402 4.550 0.010 0.000 0.282 94 Y C 2.427 178.382 175.900 0.092 0.000 1.165 94 Y CA 2.665 60.783 58.100 0.031 0.000 1.148 94 Y CB -0.731 37.741 38.460 0.021 0.000 0.972 94 Y HN 0.564 nan 8.280 nan 0.000 0.504 95 V N -1.213 118.777 119.914 0.126 0.000 2.490 95 V HA -0.215 3.910 4.120 0.009 0.000 0.250 95 V C 2.217 178.417 176.094 0.177 0.000 1.061 95 V CA 2.072 64.462 62.300 0.151 0.000 1.064 95 V CB -0.791 31.218 31.823 0.311 0.000 0.670 95 V HN 0.301 nan 8.190 nan 0.000 0.461 96 R N 0.389 120.973 120.500 0.139 0.000 2.093 96 R HA -0.001 4.345 4.340 0.009 0.000 0.224 96 R C 2.360 178.659 176.300 -0.001 0.000 1.101 96 R CA 1.451 57.525 56.100 -0.042 0.000 0.979 96 R CB -0.314 30.108 30.300 0.204 0.000 0.877 96 R HN 0.632 nan 8.270 nan 0.000 0.441 97 E N 0.506 120.770 120.200 0.107 0.000 2.333 97 E HA -0.151 4.205 4.350 0.009 0.000 0.198 97 E C 1.492 178.042 176.600 -0.084 0.000 1.007 97 E CA 0.681 57.128 56.400 0.078 0.000 0.845 97 E CB 0.175 29.910 29.700 0.059 0.000 0.766 97 E HN 0.127 nan 8.360 nan 0.000 0.507 98 K N 0.222 120.529 120.400 -0.155 0.000 2.217 98 K HA -0.068 4.258 4.320 0.009 0.000 0.202 98 K C 2.101 178.633 176.600 -0.115 0.000 1.051 98 K CA 1.107 57.310 56.287 -0.141 0.000 0.952 98 K CB 0.180 32.613 32.500 -0.111 0.000 0.736 98 K HN 0.232 nan 8.250 nan 0.000 0.453 99 V N -1.772 118.024 119.914 -0.197 0.000 3.570 99 V HA 0.301 4.426 4.120 0.009 0.000 0.257 99 V C 0.995 176.924 176.094 -0.275 0.000 1.272 99 V CA -0.298 61.850 62.300 -0.252 0.000 1.079 99 V CB -0.351 31.207 31.823 -0.442 0.000 0.829 99 V HN 0.147 nan 8.190 nan 0.000 0.454 100 I N -2.762 117.622 120.570 -0.310 0.000 3.174 100 I HA 0.779 4.954 4.170 0.009 0.000 0.313 100 I C -1.551 174.379 176.117 -0.311 0.000 1.155 100 I CA -0.819 60.278 61.300 -0.338 0.000 0.977 100 I CB 2.242 39.945 38.000 -0.495 0.000 1.248 100 I HN -0.190 nan 8.210 nan 0.000 0.453 101 D N 1.481 121.686 120.400 -0.325 0.000 2.228 101 D HA 0.613 5.259 4.640 0.009 0.000 0.247 101 D C -1.328 174.760 176.300 -0.354 0.000 0.995 101 D CA 0.162 54.042 54.000 -0.201 0.000 0.903 101 D CB 2.042 42.785 40.800 -0.094 0.000 1.205 101 D HN 0.349 nan 8.370 nan 0.000 0.459 102 F N 0.040 119.976 119.950 -0.023 0.000 2.563 102 F HA 0.293 4.825 4.527 0.008 0.000 0.316 102 F C 1.003 176.816 175.800 0.022 0.000 1.076 102 F CA -0.846 57.154 58.000 -0.000 0.000 0.921 102 F CB 1.632 40.630 39.000 -0.003 0.000 1.209 102 F HN 0.157 nan 8.300 nan 0.000 0.462 103 S N 1.509 117.362 115.700 0.254 0.000 2.661 103 S HA 0.435 4.910 4.470 0.009 0.000 0.265 103 S C -0.101 174.605 174.600 0.178 0.000 1.225 103 S CA -1.019 57.291 58.200 0.183 0.000 0.986 103 S CB 0.659 63.972 63.200 0.187 0.000 1.008 103 S HN 0.399 nan 8.310 nan 0.000 0.565 104 K N 1.280 121.760 120.400 0.134 0.000 2.336 104 K HA 0.293 4.618 4.320 0.009 0.000 0.262 104 K C -2.515 174.149 176.600 0.107 0.000 0.992 104 K CA -1.614 54.730 56.287 0.095 0.000 0.927 104 K CB -0.561 31.988 32.500 0.081 0.000 0.956 104 K HN 0.460 nan 8.250 nan 0.000 0.495 105 P HA 0.015 nan 4.420 nan 0.000 0.269 105 P C 0.033 177.374 177.300 0.067 0.000 1.209 105 P CA 0.060 63.133 63.100 -0.044 0.000 0.776 105 P CB 0.126 31.751 31.700 -0.125 0.000 0.876 106 F N 0.150 120.175 119.950 0.124 0.000 2.678 106 F HA 0.580 5.111 4.527 0.008 0.000 0.305 106 F C 0.238 176.134 175.800 0.159 0.000 1.090 106 F CA -0.374 57.721 58.000 0.159 0.000 1.272 106 F CB 0.224 39.355 39.000 0.218 0.000 1.060 106 F HN 0.107 nan 8.300 nan 0.000 0.576 107 M N 1.483 120.999 119.600 -0.140 0.000 2.426 107 M HA 0.388 4.874 4.480 0.009 0.000 0.289 107 M C -1.544 174.558 176.300 -0.330 0.000 1.168 107 M CA -0.349 54.864 55.300 -0.144 0.000 0.933 107 M CB 2.138 34.706 32.600 -0.053 0.000 1.750 107 M HN 0.154 nan 8.290 nan 0.000 0.494 108 T N 2.397 116.787 114.554 -0.274 0.000 2.918 108 T HA 0.911 5.266 4.350 0.009 0.000 0.286 108 T C -0.438 174.055 174.700 -0.345 0.000 1.026 108 T CA -0.665 61.252 62.100 -0.305 0.000 1.031 108 T CB 1.662 70.414 68.868 -0.194 0.000 1.046 108 T HN 0.848 nan 8.240 nan 0.000 0.479 109 L N -1.682 119.322 121.223 -0.365 0.000 3.042 109 L HA 0.999 5.345 4.340 0.009 0.000 0.282 109 L C -0.505 176.198 176.870 -0.279 0.000 1.032 109 L CA -1.236 53.411 54.840 -0.323 0.000 1.001 109 L CB 1.037 42.837 42.059 -0.430 0.000 1.587 109 L HN 1.099 nan 8.230 nan 0.000 0.368 110 G N -0.173 108.482 108.800 -0.242 0.000 2.673 110 G HA2 0.606 4.572 3.960 0.009 0.000 0.292 110 G HA3 0.606 4.572 3.960 0.009 0.000 0.292 110 G C -1.539 173.219 174.900 -0.236 0.000 1.450 110 G CA -0.863 44.087 45.100 -0.250 0.000 0.837 110 G HN 0.677 nan 8.290 nan 0.000 0.505 111 I N 1.175 121.555 120.570 -0.316 0.000 2.634 111 I HA 0.420 4.595 4.170 0.009 0.000 0.284 111 I C 0.856 176.849 176.117 -0.207 0.000 1.124 111 I CA 0.479 61.610 61.300 -0.282 0.000 1.417 111 I CB 1.461 39.200 38.000 -0.434 0.000 1.396 111 I HN 0.466 nan 8.210 nan 0.000 0.571 112 S N 5.442 121.064 115.700 -0.129 0.000 2.880 112 S HA 0.688 5.163 4.470 0.009 0.000 0.308 112 S C -1.002 173.561 174.600 -0.061 0.000 1.195 112 S CA -0.654 57.497 58.200 -0.081 0.000 0.866 112 S CB 1.187 64.359 63.200 -0.046 0.000 1.254 112 S HN 0.386 nan 8.310 nan 0.000 0.571 113 I N 2.171 122.723 120.570 -0.030 0.000 2.465 113 I HA 0.503 4.679 4.170 0.009 0.000 0.291 113 I C -1.148 175.004 176.117 0.059 0.000 1.014 113 I CA -0.716 60.571 61.300 -0.022 0.000 1.093 113 I CB 1.826 39.791 38.000 -0.060 0.000 1.267 113 I HN 0.421 nan 8.210 nan 0.000 0.431 114 L N 7.705 129.003 121.223 0.124 0.000 2.317 114 L HA 0.630 4.976 4.340 0.009 0.000 0.281 114 L C -1.397 175.656 176.870 0.306 0.000 1.024 114 L CA -0.018 54.950 54.840 0.214 0.000 0.810 114 L CB 1.133 43.364 42.059 0.286 0.000 1.240 114 L HN 0.518 nan 8.230 nan 0.000 0.427 115 Y N 3.142 123.496 120.300 0.090 0.000 2.788 115 Y HA 0.521 5.077 4.550 0.009 0.000 0.335 115 Y C -0.844 175.098 175.900 0.069 0.000 1.287 115 Y CA -1.377 56.770 58.100 0.079 0.000 1.068 115 Y CB 1.337 39.823 38.460 0.044 0.000 1.340 115 Y HN 0.616 nan 8.280 nan 0.000 0.449 116 R N 2.626 122.794 120.500 -0.554 0.000 2.539 116 R HA 0.337 4.683 4.340 0.009 0.000 0.275 116 R C -0.373 175.773 176.300 -0.257 0.000 1.077 116 R CA -0.786 55.079 56.100 -0.391 0.000 1.097 116 R CB 0.671 30.676 30.300 -0.492 0.000 1.018 116 R HN 0.545 nan 8.270 nan 0.000 0.483 117 K N 0.067 120.401 120.400 -0.111 0.000 2.090 117 K HA 0.360 4.685 4.320 0.009 0.000 0.250 117 K C 0.522 177.091 176.600 -0.052 0.000 1.004 117 K CA -0.077 56.186 56.287 -0.041 0.000 0.919 117 K CB 0.935 33.428 32.500 -0.011 0.000 1.045 117 K HN 0.696 nan 8.250 nan 0.000 0.471 118 G N 0.145 108.937 108.800 -0.012 0.000 2.132 118 G HA2 -0.257 3.708 3.960 0.009 0.000 0.228 118 G HA3 -0.257 3.708 3.960 0.009 0.000 0.228 118 G C 0.024 174.927 174.900 0.004 0.000 1.000 118 G CA 0.480 45.575 45.100 -0.007 0.000 0.693 118 G HN 1.099 nan 8.290 nan 0.000 0.515 119 T N -2.801 111.773 114.554 0.033 0.000 2.940 119 T HA 0.801 5.156 4.350 0.009 0.000 0.288 119 T C -1.039 173.720 174.700 0.100 0.000 1.045 119 T CA -0.661 61.490 62.100 0.085 0.000 1.018 119 T CB 2.625 71.606 68.868 0.189 0.000 1.151 119 T HN 0.025 nan 8.240 nan 0.000 0.529 120 P HA 0.297 nan 4.420 nan 0.000 0.255 120 P C -0.094 177.244 177.300 0.063 0.000 1.248 120 P CA -0.181 62.959 63.100 0.067 0.000 0.807 120 P CB 0.108 31.838 31.700 0.051 0.000 1.150 121 I N 1.642 122.273 120.570 0.101 0.000 2.436 121 I HA 0.061 4.237 4.170 0.009 0.000 0.289 121 I C 0.785 176.926 176.117 0.041 0.000 1.083 121 I CA 0.501 61.823 61.300 0.036 0.000 1.372 121 I CB 0.607 38.585 38.000 -0.037 0.000 1.408 121 I HN -0.099 nan 8.210 nan 0.000 0.516 122 D N 3.359 123.762 120.400 0.005 0.000 2.520 122 D HA 0.108 4.754 4.640 0.009 0.000 0.223 122 D C 0.077 176.373 176.300 -0.007 0.000 1.186 122 D CA 0.159 54.166 54.000 0.012 0.000 0.821 122 D CB 0.752 41.561 40.800 0.014 0.000 1.072 122 D HN 0.619 nan 8.370 nan 0.000 0.518 123 S N -1.977 113.704 115.700 -0.033 0.000 2.636 123 S HA 0.582 5.057 4.470 0.009 0.000 0.266 123 S C 0.869 175.429 174.600 -0.066 0.000 1.147 123 S CA -0.280 57.901 58.200 -0.032 0.000 0.815 123 S CB 0.751 63.941 63.200 -0.016 0.000 1.119 123 S HN -0.087 nan 8.310 nan 0.000 0.470 124 A N 0.723 123.526 122.820 -0.028 0.000 1.972 124 A HA -0.018 4.307 4.320 0.009 0.000 0.219 124 A C 1.620 179.161 177.584 -0.071 0.000 1.169 124 A CA 1.857 53.871 52.037 -0.038 0.000 0.635 124 A CB -1.100 17.995 19.000 0.159 0.000 0.810 124 A HN 0.834 nan 8.150 nan 0.000 0.446 125 D N 0.258 120.635 120.400 -0.039 0.000 2.144 125 D HA -0.131 4.515 4.640 0.009 0.000 0.199 125 D C 1.025 177.276 176.300 -0.080 0.000 0.984 125 D CA 1.349 55.315 54.000 -0.057 0.000 0.834 125 D CB -0.310 40.464 40.800 -0.044 0.000 0.955 125 D HN 0.372 nan 8.370 nan 0.000 0.465 126 D N 0.356 120.705 120.400 -0.085 0.000 2.218 126 D HA -0.069 4.576 4.640 0.009 0.000 0.204 126 D C 2.301 178.517 176.300 -0.139 0.000 0.976 126 D CA 0.320 54.267 54.000 -0.088 0.000 0.853 126 D CB -0.075 40.681 40.800 -0.072 0.000 0.939 126 D HN 0.272 nan 8.370 nan 0.000 0.481 127 L N 0.280 121.369 121.223 -0.224 0.000 2.127 127 L HA 0.027 4.372 4.340 0.009 0.000 0.203 127 L C 2.425 179.098 176.870 -0.330 0.000 1.080 127 L CA 0.755 55.385 54.840 -0.351 0.000 0.768 127 L CB -0.279 41.407 42.059 -0.621 0.000 0.924 127 L HN -0.057 nan 8.230 nan 0.000 0.444 128 A N 1.050 123.701 122.820 -0.283 0.000 2.067 128 A HA -0.195 4.131 4.320 0.009 0.000 0.219 128 A C 2.146 179.694 177.584 -0.060 0.000 1.158 128 A CA 1.592 53.537 52.037 -0.153 0.000 0.661 128 A CB -0.402 18.555 19.000 -0.072 0.000 0.801 128 A HN 0.527 nan 8.150 nan 0.000 0.452 129 K N -0.422 119.940 120.400 -0.063 0.000 2.487 129 K HA 0.033 4.358 4.320 0.009 0.000 0.192 129 K C 0.249 176.840 176.600 -0.014 0.000 1.027 129 K CA 0.485 56.756 56.287 -0.027 0.000 1.054 129 K CB -0.086 32.398 32.500 -0.028 0.000 0.824 129 K HN 0.608 nan 8.250 nan 0.000 0.510 130 Q N -0.293 119.490 119.800 -0.029 0.000 2.451 130 Q HA 0.294 4.639 4.340 0.009 0.000 0.281 130 Q C -0.043 175.955 176.000 -0.003 0.000 1.099 130 Q CA -0.789 55.011 55.803 -0.005 0.000 0.806 130 Q CB 1.768 30.501 28.738 -0.009 0.000 1.419 130 Q HN 0.077 nan 8.270 nan 0.000 0.427 131 T N -3.209 111.379 114.554 0.057 0.000 3.043 131 T HA 0.230 4.586 4.350 0.009 0.000 0.272 131 T C 0.965 175.768 174.700 0.171 0.000 0.990 131 T CA 0.080 62.271 62.100 0.152 0.000 0.897 131 T CB 0.128 69.138 68.868 0.236 0.000 1.111 131 T HN 0.638 nan 8.240 nan 0.000 0.529 132 K N 1.458 121.919 120.400 0.101 0.000 1.991 132 K HA 0.188 4.514 4.320 0.009 0.000 0.207 132 K C 0.468 177.143 176.600 0.124 0.000 1.045 132 K CA 0.543 56.892 56.287 0.105 0.000 0.937 132 K CB -0.164 32.383 32.500 0.078 0.000 0.720 132 K HN 0.394 nan 8.250 nan 0.000 0.438 133 I N 3.051 123.680 120.570 0.097 0.000 2.452 133 I HA 0.006 4.182 4.170 0.009 0.000 0.287 133 I C 0.017 176.202 176.117 0.115 0.000 1.079 133 I CA -0.041 61.329 61.300 0.115 0.000 1.387 133 I CB 0.995 39.029 38.000 0.058 0.000 1.404 133 I HN 0.275 nan 8.210 nan 0.000 0.522 134 E N 6.287 126.606 120.200 0.197 0.000 2.318 134 E HA 0.442 4.797 4.350 0.009 0.000 0.265 134 E C -1.390 175.245 176.600 0.057 0.000 1.069 134 E CA -0.463 56.063 56.400 0.211 0.000 0.893 134 E CB 1.392 31.309 29.700 0.362 0.000 1.076 134 E HN 0.502 nan 8.360 nan 0.000 0.414 135 Y N -2.059 118.239 120.300 -0.003 0.000 2.581 135 Y HA 0.739 5.295 4.550 0.009 0.000 0.337 135 Y C -0.194 175.659 175.900 -0.078 0.000 1.108 135 Y CA -0.958 56.904 58.100 -0.397 0.000 1.033 135 Y CB 1.398 39.619 38.460 -0.398 0.000 1.318 135 Y HN 0.615 nan 8.280 nan 0.000 0.459 136 G N 0.003 108.839 108.800 0.060 0.000 2.664 136 G HA2 0.865 4.830 3.960 0.009 0.000 0.303 136 G HA3 0.865 4.830 3.960 0.009 0.000 0.303 136 G C -1.807 173.214 174.900 0.202 0.000 1.243 136 G CA -0.385 44.877 45.100 0.270 0.000 0.826 136 G HN 1.490 nan 8.290 nan 0.000 0.498 137 A N -1.792 121.203 122.820 0.291 0.000 2.515 137 A HA 0.744 5.069 4.320 0.009 0.000 0.299 137 A C -1.256 176.544 177.584 0.359 0.000 1.179 137 A CA -0.348 51.742 52.037 0.088 0.000 0.656 137 A CB 0.784 19.758 19.000 -0.043 0.000 1.306 137 A HN 1.506 nan 8.150 nan 0.000 0.459 138 V N 1.841 121.916 119.914 0.267 0.000 2.508 138 V HA 0.200 4.326 4.120 0.009 0.000 0.281 138 V C 0.757 176.983 176.094 0.220 0.000 1.041 138 V CA 0.027 62.505 62.300 0.297 0.000 1.016 138 V CB 0.840 32.812 31.823 0.248 0.000 0.984 138 V HN 0.868 nan 8.190 nan 0.000 0.478 139 E N 4.201 124.533 120.200 0.220 0.000 2.414 139 E HA -0.025 4.331 4.350 0.009 0.000 0.263 139 E C 0.071 176.780 176.600 0.181 0.000 1.000 139 E CA -0.081 56.435 56.400 0.194 0.000 0.914 139 E CB 0.233 30.032 29.700 0.165 0.000 0.948 139 E HN 0.775 nan 8.360 nan 0.000 0.444 140 D N 1.776 122.274 120.400 0.163 0.000 2.837 140 D HA -0.155 4.490 4.640 0.009 0.000 0.230 140 D C -0.181 176.230 176.300 0.184 0.000 1.152 140 D CA 1.302 55.392 54.000 0.151 0.000 0.736 140 D CB -1.390 39.498 40.800 0.147 0.000 1.084 140 D HN 0.526 nan 8.370 nan 0.000 0.429 141 G N -1.461 107.426 108.800 0.144 0.000 2.667 141 G HA2 0.633 4.598 3.960 0.009 0.000 0.310 141 G HA3 0.633 4.598 3.960 0.009 0.000 0.310 141 G C 1.056 175.996 174.900 0.066 0.000 1.259 141 G CA 0.009 45.158 45.100 0.081 0.000 1.019 141 G HN 0.139 nan 8.290 nan 0.000 0.496 142 A N -0.812 122.016 122.820 0.014 0.000 1.969 142 A HA 0.032 4.358 4.320 0.009 0.000 0.218 142 A C 2.375 179.993 177.584 0.058 0.000 1.169 142 A CA 2.483 54.547 52.037 0.045 0.000 0.635 142 A CB -0.863 18.143 19.000 0.011 0.000 0.810 142 A HN 0.561 nan 8.150 nan 0.000 0.445 143 T N -0.274 114.297 114.554 0.028 0.000 2.708 143 T HA -0.167 4.188 4.350 0.009 0.000 0.266 143 T C 1.955 176.819 174.700 0.273 0.000 1.037 143 T CA 1.583 63.746 62.100 0.105 0.000 1.146 143 T CB -0.291 68.585 68.868 0.014 0.000 0.865 143 T HN 0.520 nan 8.240 nan 0.000 0.435 144 M N 0.945 120.651 119.600 0.176 0.000 2.080 144 M HA -0.164 4.322 4.480 0.009 0.000 0.260 144 M C 2.157 178.460 176.300 0.005 0.000 1.068 144 M CA 1.693 57.103 55.300 0.183 0.000 1.109 144 M CB -0.575 32.131 32.600 0.177 0.000 1.342 144 M HN 0.176 nan 8.290 nan 0.000 0.405 145 T N 0.608 115.158 114.554 -0.007 0.000 2.833 145 T HA -0.167 4.188 4.350 0.009 0.000 0.269 145 T C 1.295 175.929 174.700 -0.110 0.000 1.054 145 T CA 1.554 63.590 62.100 -0.108 0.000 1.135 145 T CB -0.558 68.304 68.868 -0.010 0.000 0.869 145 T HN 0.518 nan 8.240 nan 0.000 0.466 146 F N 1.191 121.063 119.950 -0.129 0.000 2.095 146 F HA -0.077 4.455 4.527 0.008 0.000 0.298 146 F C 1.640 177.262 175.800 -0.297 0.000 1.104 146 F CA 1.222 59.091 58.000 -0.218 0.000 1.232 146 F CB -0.498 38.332 39.000 -0.284 0.000 0.987 146 F HN 0.114 nan 8.300 nan 0.000 0.475 147 F N 0.746 120.581 119.950 -0.191 0.000 2.206 147 F HA -0.057 4.474 4.527 0.007 0.000 0.298 147 F C 2.504 177.996 175.800 -0.512 0.000 1.090 147 F CA 1.617 59.487 58.000 -0.217 0.000 1.323 147 F CB -0.758 38.347 39.000 0.175 0.000 1.028 147 F HN -0.111 nan 8.300 nan 0.000 0.492 148 K N 0.688 120.567 120.400 -0.868 0.000 2.209 148 K HA -0.153 4.173 4.320 0.009 0.000 0.204 148 K C 1.359 177.560 176.600 -0.665 0.000 1.048 148 K CA 1.339 56.712 56.287 -1.523 0.000 0.940 148 K CB 0.000 31.628 32.500 -1.454 0.000 0.729 148 K HN 0.201 nan 8.250 nan 0.000 0.451 149 K N 0.025 120.148 120.400 -0.461 0.000 2.358 149 K HA 0.086 4.412 4.320 0.009 0.000 0.200 149 K C 0.208 176.624 176.600 -0.307 0.000 1.030 149 K CA -0.226 55.880 56.287 -0.302 0.000 1.097 149 K CB 0.987 33.356 32.500 -0.219 0.000 0.862 149 K HN -0.058 nan 8.250 nan 0.000 0.534 150 S N 1.245 116.690 115.700 -0.425 0.000 2.562 150 S HA 0.079 4.555 4.470 0.009 0.000 0.281 150 S C 0.670 175.165 174.600 -0.175 0.000 1.333 150 S CA -0.040 57.914 58.200 -0.409 0.000 1.052 150 S CB 0.656 63.509 63.200 -0.578 0.000 0.884 150 S HN 0.159 nan 8.310 nan 0.000 0.506 151 K N 3.245 123.562 120.400 -0.138 0.000 2.358 151 K HA 0.294 4.620 4.320 0.009 0.000 0.200 151 K C -0.174 176.385 176.600 -0.068 0.000 1.030 151 K CA 0.018 56.259 56.287 -0.076 0.000 1.097 151 K CB 0.199 32.656 32.500 -0.071 0.000 0.862 151 K HN 0.596 nan 8.250 nan 0.000 0.534 152 I N 2.653 123.171 120.570 -0.086 0.000 2.517 152 I HA -0.127 4.049 4.170 0.009 0.000 0.285 152 I C 1.745 177.771 176.117 -0.152 0.000 1.106 152 I CA -0.164 61.050 61.300 -0.144 0.000 1.402 152 I CB 1.165 39.027 38.000 -0.230 0.000 1.399 152 I HN 0.206 nan 8.210 nan 0.000 0.535 153 S N 3.617 119.238 115.700 -0.132 0.000 2.401 153 S HA -0.317 4.158 4.470 0.009 0.000 0.236 153 S C 1.799 176.353 174.600 -0.077 0.000 1.058 153 S CA 2.348 60.498 58.200 -0.084 0.000 1.151 153 S CB -0.970 62.181 63.200 -0.082 0.000 1.049 153 S HN 0.757 nan 8.310 nan 0.000 0.432 154 T N 1.457 115.898 114.554 -0.189 0.000 2.665 154 T HA -0.142 4.214 4.350 0.009 0.000 0.268 154 T C 1.593 176.345 174.700 0.085 0.000 1.035 154 T CA 2.015 64.035 62.100 -0.133 0.000 1.151 154 T CB -0.775 67.922 68.868 -0.284 0.000 0.862 154 T HN 0.658 nan 8.240 nan 0.000 0.438 155 Y N 0.964 121.325 120.300 0.101 0.000 2.293 155 Y HA -0.096 4.459 4.550 0.009 0.000 0.291 155 Y C 2.804 178.861 175.900 0.261 0.000 1.137 155 Y CA 0.344 58.561 58.100 0.195 0.000 1.202 155 Y CB -0.123 38.281 38.460 -0.093 0.000 0.990 155 Y HN 0.229 nan 8.280 nan 0.000 0.537 156 D N 1.268 121.826 120.400 0.264 0.000 2.117 156 D HA -0.199 4.446 4.640 0.009 0.000 0.197 156 D C 1.951 178.424 176.300 0.287 0.000 0.987 156 D CA 1.254 55.400 54.000 0.244 0.000 0.829 156 D CB -0.012 40.861 40.800 0.121 0.000 0.961 156 D HN 0.272 nan 8.370 nan 0.000 0.460 157 K N -0.333 120.201 120.400 0.223 0.000 2.148 157 K HA -0.061 4.265 4.320 0.009 0.000 0.204 157 K C 2.433 179.211 176.600 0.296 0.000 1.050 157 K CA 0.637 57.048 56.287 0.208 0.000 0.942 157 K CB 0.020 32.603 32.500 0.137 0.000 0.724 157 K HN 0.131 nan 8.250 nan 0.000 0.446 158 M N -0.441 119.382 119.600 0.371 0.000 2.175 158 M HA -0.172 4.313 4.480 0.009 0.000 0.264 158 M C 1.991 178.596 176.300 0.508 0.000 1.063 158 M CA 1.359 56.934 55.300 0.458 0.000 1.119 158 M CB -0.328 32.511 32.600 0.397 0.000 1.377 158 M HN 0.412 nan 8.290 nan 0.000 0.415 159 W N 1.029 122.532 121.300 0.338 0.000 2.381 159 W HA -0.142 4.520 4.660 0.004 0.000 0.301 159 W C 2.153 178.786 176.519 0.190 0.000 1.205 159 W CA 1.406 58.903 57.345 0.254 0.000 1.285 159 W CB -0.095 29.509 29.460 0.240 0.000 1.133 159 W HN 0.205 nan 8.180 nan 0.000 0.521 160 A N 0.583 123.442 122.820 0.065 0.000 1.940 160 A HA -0.267 4.059 4.320 0.009 0.000 0.219 160 A C 1.843 179.352 177.584 -0.124 0.000 1.176 160 A CA 1.753 53.742 52.037 -0.081 0.000 0.631 160 A CB -1.521 17.519 19.000 0.067 0.000 0.814 160 A HN 0.468 nan 8.150 nan 0.000 0.446 161 F N 0.104 119.978 119.950 -0.127 0.000 2.060 161 F HA -0.167 4.366 4.527 0.010 0.000 0.295 161 F C 2.416 178.027 175.800 -0.314 0.000 1.120 161 F CA 2.210 60.104 58.000 -0.178 0.000 1.205 161 F CB -0.291 38.642 39.000 -0.111 0.000 0.986 161 F HN 0.147 nan 8.300 nan 0.000 0.470 162 M N -0.533 119.021 119.600 -0.076 0.000 2.080 162 M HA -0.261 4.224 4.480 0.009 0.000 0.260 162 M C 2.554 178.539 176.300 -0.526 0.000 1.068 162 M CA 2.007 57.155 55.300 -0.252 0.000 1.109 162 M CB -0.852 31.690 32.600 -0.096 0.000 1.342 162 M HN 0.303 nan 8.290 nan 0.000 0.405 163 S N 0.449 115.611 115.700 -0.895 0.000 2.359 163 S HA -0.162 4.314 4.470 0.009 0.000 0.224 163 S C 1.965 176.289 174.600 -0.460 0.000 1.035 163 S CA 2.039 59.718 58.200 -0.869 0.000 1.018 163 S CB -0.346 62.193 63.200 -1.103 0.000 0.876 163 S HN 0.640 nan 8.310 nan 0.000 0.448 164 S N 0.579 116.027 115.700 -0.419 0.000 2.474 164 S HA 0.058 4.534 4.470 0.009 0.000 0.235 164 S C 1.274 175.680 174.600 -0.324 0.000 0.997 164 S CA 0.359 58.367 58.200 -0.319 0.000 0.949 164 S CB -0.311 62.709 63.200 -0.298 0.000 0.766 164 S HN 0.621 nan 8.310 nan 0.000 0.517 165 R N 0.240 120.505 120.500 -0.393 0.000 2.659 165 R HA 0.360 4.706 4.340 0.009 0.000 0.418 165 R C 1.567 177.733 176.300 -0.223 0.000 1.076 165 R CA -0.270 55.632 56.100 -0.329 0.000 1.093 165 R CB 0.069 30.081 30.300 -0.478 0.000 1.400 165 R HN 0.383 nan 8.270 nan 0.000 0.583 166 R N 1.844 122.222 120.500 -0.203 0.000 2.162 166 R HA -0.281 4.065 4.340 0.009 0.000 0.245 166 R C 1.320 177.592 176.300 -0.048 0.000 1.129 166 R CA 2.203 58.233 56.100 -0.117 0.000 0.940 166 R CB -0.017 30.225 30.300 -0.096 0.000 0.875 166 R HN 0.331 nan 8.270 nan 0.000 0.437 167 Q N -0.567 119.202 119.800 -0.053 0.000 2.291 167 Q HA -0.039 4.306 4.340 0.009 0.000 0.205 167 Q C 1.985 177.966 176.000 -0.031 0.000 0.970 167 Q CA 1.550 57.336 55.803 -0.028 0.000 0.876 167 Q CB 0.305 29.025 28.738 -0.031 0.000 0.935 167 Q HN 0.397 nan 8.270 nan 0.000 0.455 168 S N -0.071 115.597 115.700 -0.053 0.000 2.470 168 S HA -0.041 4.434 4.470 0.009 0.000 0.222 168 S C 1.905 176.495 174.600 -0.017 0.000 1.024 168 S CA 0.881 59.051 58.200 -0.049 0.000 0.931 168 S CB 0.473 63.630 63.200 -0.071 0.000 0.791 168 S HN 0.404 nan 8.310 nan 0.000 0.513 169 V N -1.523 118.405 119.914 0.023 0.000 3.635 169 V HA 0.447 4.573 4.120 0.009 0.000 0.266 169 V C 0.252 176.491 176.094 0.241 0.000 1.316 169 V CA -0.087 62.316 62.300 0.173 0.000 1.060 169 V CB -0.421 31.521 31.823 0.197 0.000 0.820 169 V HN 0.205 nan 8.190 nan 0.000 0.447 170 L N 3.066 124.381 121.223 0.152 0.000 2.305 170 L HA 0.608 4.954 4.340 0.009 0.000 0.281 170 L C 0.005 176.976 176.870 0.170 0.000 1.085 170 L CA -0.468 54.495 54.840 0.205 0.000 0.813 170 L CB 1.534 43.693 42.059 0.167 0.000 1.157 170 L HN 0.313 nan 8.230 nan 0.000 0.436 171 V N 0.534 120.584 119.914 0.228 0.000 3.096 171 V HA 0.475 4.600 4.120 0.009 0.000 0.319 171 V C 0.619 176.811 176.094 0.163 0.000 1.103 171 V CA -0.921 61.464 62.300 0.142 0.000 1.016 171 V CB 1.978 33.842 31.823 0.069 0.000 1.090 171 V HN 0.628 nan 8.190 nan 0.000 0.449 172 K N 0.838 121.307 120.400 0.115 0.000 2.426 172 K HA 0.264 4.589 4.320 0.009 0.000 0.193 172 K C 0.520 177.216 176.600 0.161 0.000 1.028 172 K CA 1.002 57.366 56.287 0.129 0.000 1.047 172 K CB 0.177 32.730 32.500 0.089 0.000 0.821 172 K HN 1.040 nan 8.250 nan 0.000 0.513 173 S N -1.353 114.447 115.700 0.166 0.000 2.595 173 S HA 0.293 4.768 4.470 0.009 0.000 0.270 173 S C 0.256 174.977 174.600 0.203 0.000 1.145 173 S CA -0.883 57.435 58.200 0.196 0.000 0.825 173 S CB 0.874 64.158 63.200 0.141 0.000 1.107 173 S HN -0.153 nan 8.310 nan 0.000 0.461 174 N N 1.246 120.103 118.700 0.262 0.000 2.120 174 N HA -0.124 4.622 4.740 0.009 0.000 0.188 174 N C 1.524 177.093 175.510 0.097 0.000 1.024 174 N CA 1.763 54.999 53.050 0.311 0.000 0.852 174 N CB -0.488 38.197 38.487 0.330 0.000 1.003 174 N HN 0.871 nan 8.380 nan 0.000 0.424 175 E N 1.030 121.285 120.200 0.091 0.000 2.085 175 E HA -0.202 4.153 4.350 0.009 0.000 0.194 175 E C 1.749 178.328 176.600 -0.035 0.000 0.994 175 E CA 1.111 57.538 56.400 0.044 0.000 0.801 175 E CB 0.029 29.765 29.700 0.061 0.000 0.743 175 E HN 0.378 nan 8.360 nan 0.000 0.453 176 E N -0.883 119.283 120.200 -0.057 0.000 2.106 176 E HA -0.121 4.235 4.350 0.009 0.000 0.192 176 E C 1.968 178.401 176.600 -0.279 0.000 0.984 176 E CA 0.926 57.256 56.400 -0.118 0.000 0.806 176 E CB -0.173 29.485 29.700 -0.069 0.000 0.750 176 E HN 0.387 nan 8.360 nan 0.000 0.458 177 G N 1.160 109.647 108.800 -0.522 0.000 2.402 177 G HA2 -0.213 3.752 3.960 0.009 0.000 0.216 177 G HA3 -0.213 3.752 3.960 0.009 0.000 0.216 177 G C 1.563 176.102 174.900 -0.602 0.000 1.162 177 G CA 0.615 45.023 45.100 -1.154 0.000 0.777 177 G HN 0.203 nan 8.290 nan 0.000 0.539 178 I N 0.294 120.675 120.570 -0.315 0.000 2.179 178 I HA -0.186 3.990 4.170 0.009 0.000 0.242 178 I C 2.951 179.044 176.117 -0.039 0.000 1.088 178 I CA 0.950 62.215 61.300 -0.058 0.000 1.357 178 I CB -0.172 37.846 38.000 0.030 0.000 1.051 178 I HN 0.109 nan 8.210 nan 0.000 0.409 179 Q N 0.355 120.111 119.800 -0.074 0.000 2.170 179 Q HA -0.220 4.125 4.340 0.009 0.000 0.203 179 Q C 2.249 178.205 176.000 -0.073 0.000 0.976 179 Q CA 1.361 57.130 55.803 -0.056 0.000 0.858 179 Q CB -0.443 28.259 28.738 -0.059 0.000 0.907 179 Q HN 0.367 nan 8.270 nan 0.000 0.433 180 R N 0.220 120.631 120.500 -0.148 0.000 2.081 180 R HA -0.077 4.268 4.340 0.009 0.000 0.235 180 R C 2.174 178.477 176.300 0.005 0.000 1.131 180 R CA 1.008 56.982 56.100 -0.210 0.000 0.960 180 R CB -0.402 29.534 30.300 -0.608 0.000 0.856 180 R HN 0.067 nan 8.270 nan 0.000 0.436 181 V N 0.589 120.589 119.914 0.142 0.000 2.427 181 V HA -0.198 3.927 4.120 0.009 0.000 0.248 181 V C 2.155 178.314 176.094 0.109 0.000 1.051 181 V CA 1.670 64.120 62.300 0.249 0.000 1.048 181 V CB -0.390 31.593 31.823 0.266 0.000 0.666 181 V HN 0.312 nan 8.190 nan 0.000 0.456 182 L N 0.401 121.655 121.223 0.052 0.000 2.217 182 L HA -0.094 4.252 4.340 0.009 0.000 0.211 182 L C 2.546 179.422 176.870 0.009 0.000 1.107 182 L CA 1.834 56.684 54.840 0.018 0.000 0.783 182 L CB -0.719 41.345 42.059 0.009 0.000 0.919 182 L HN 0.596 nan 8.230 nan 0.000 0.442 183 T N -4.828 109.731 114.554 0.009 0.000 3.034 183 T HA 0.107 4.463 4.350 0.009 0.000 0.248 183 T C 0.853 175.563 174.700 0.018 0.000 1.040 183 T CA 0.328 62.429 62.100 0.002 0.000 1.107 183 T CB 0.176 69.033 68.868 -0.018 0.000 0.932 183 T HN 0.294 nan 8.240 nan 0.000 0.474 184 S N 1.600 117.327 115.700 0.045 0.000 2.704 184 S HA 0.518 4.993 4.470 0.009 0.000 0.296 184 S C -1.614 173.083 174.600 0.161 0.000 1.138 184 S CA -0.880 57.368 58.200 0.079 0.000 0.875 184 S CB 1.293 64.528 63.200 0.057 0.000 1.151 184 S HN 0.336 nan 8.310 nan 0.000 0.500 185 D N 0.423 120.932 120.400 0.181 0.000 2.498 185 D HA 0.325 4.970 4.640 0.009 0.000 0.229 185 D C -0.856 175.674 176.300 0.383 0.000 1.188 185 D CA 0.051 54.207 54.000 0.261 0.000 1.028 185 D CB -0.572 40.349 40.800 0.201 0.000 1.087 185 D HN 0.502 nan 8.370 nan 0.000 0.510 186 Y N 1.033 121.511 120.300 0.296 0.000 2.470 186 Y HA 0.542 5.097 4.550 0.008 0.000 0.341 186 Y C -1.504 174.624 175.900 0.379 0.000 1.021 186 Y CA -1.316 56.946 58.100 0.270 0.000 1.025 186 Y CB 1.716 40.283 38.460 0.178 0.000 1.266 186 Y HN 0.420 nan 8.280 nan 0.000 0.448 187 A N 5.427 128.112 122.820 -0.225 0.000 2.324 187 A HA 0.694 5.020 4.320 0.009 0.000 0.330 187 A C -2.127 175.262 177.584 -0.325 0.000 1.165 187 A CA -0.452 51.471 52.037 -0.190 0.000 0.813 187 A CB 0.548 19.277 19.000 -0.452 0.000 1.197 187 A HN 0.619 nan 8.150 nan 0.000 0.484 188 F N 3.242 123.090 119.950 -0.170 0.000 2.467 188 F HA 0.485 5.017 4.527 0.008 0.000 0.336 188 F C -0.716 175.071 175.800 -0.022 0.000 1.123 188 F CA -1.483 56.471 58.000 -0.075 0.000 0.964 188 F CB 1.439 40.545 39.000 0.176 0.000 1.136 188 F HN 0.325 nan 8.300 nan 0.000 0.447 189 L N 7.985 128.900 121.223 -0.512 0.000 2.283 189 L HA 0.362 4.707 4.340 0.009 0.000 0.287 189 L C -0.203 176.275 176.870 -0.654 0.000 1.073 189 L CA 0.152 54.734 54.840 -0.431 0.000 0.822 189 L CB -0.002 41.862 42.059 -0.326 0.000 1.186 189 L HN 0.788 nan 8.230 nan 0.000 0.436 190 M N 1.336 120.716 119.600 -0.367 0.000 2.716 190 M HA 0.580 5.066 4.480 0.009 0.000 0.278 190 M C -0.670 175.576 176.300 -0.090 0.000 1.281 190 M CA -0.964 54.186 55.300 -0.249 0.000 0.814 190 M CB 2.119 34.668 32.600 -0.084 0.000 1.719 190 M HN 0.198 nan 8.290 nan 0.000 0.457 191 E N 1.262 121.445 120.200 -0.028 0.000 2.344 191 E HA 0.137 4.493 4.350 0.009 0.000 0.270 191 E C 0.711 177.340 176.600 0.049 0.000 1.021 191 E CA 0.131 56.523 56.400 -0.013 0.000 0.887 191 E CB 1.153 30.871 29.700 0.029 0.000 0.997 191 E HN 0.824 nan 8.360 nan 0.000 0.429 192 S N 2.121 117.816 115.700 -0.008 0.000 2.380 192 S HA -0.290 4.186 4.470 0.009 0.000 0.229 192 S C 1.938 176.602 174.600 0.106 0.000 1.043 192 S CA 2.055 60.270 58.200 0.025 0.000 1.038 192 S CB -0.915 62.260 63.200 -0.041 0.000 0.872 192 S HN 0.717 nan 8.310 nan 0.000 0.456 193 T N -0.550 114.075 114.554 0.118 0.000 2.788 193 T HA -0.093 4.263 4.350 0.009 0.000 0.268 193 T C 1.872 176.891 174.700 0.533 0.000 1.044 193 T CA 1.807 64.058 62.100 0.251 0.000 1.139 193 T CB -1.371 67.638 68.868 0.235 0.000 0.867 193 T HN 0.500 nan 8.240 nan 0.000 0.454 194 T N 1.859 116.688 114.554 0.458 0.000 2.942 194 T HA 0.253 4.609 4.350 0.009 0.000 0.265 194 T C 1.946 176.873 174.700 0.379 0.000 1.062 194 T CA 0.578 62.946 62.100 0.447 0.000 1.139 194 T CB -0.351 68.744 68.868 0.378 0.000 0.883 194 T HN 0.367 nan 8.240 nan 0.000 0.468 195 I N 1.226 121.969 120.570 0.289 0.000 2.226 195 I HA -0.172 4.003 4.170 0.009 0.000 0.245 195 I C 2.752 179.014 176.117 0.241 0.000 1.100 195 I CA 1.339 62.778 61.300 0.232 0.000 1.374 195 I CB -0.348 37.747 38.000 0.159 0.000 1.057 195 I HN 0.339 nan 8.210 nan 0.000 0.413 196 E N 0.978 121.350 120.200 0.287 0.000 2.085 196 E HA -0.290 4.066 4.350 0.009 0.000 0.194 196 E C 2.204 179.016 176.600 0.353 0.000 0.994 196 E CA 1.600 58.180 56.400 0.300 0.000 0.801 196 E CB -0.132 29.767 29.700 0.332 0.000 0.743 196 E HN 0.423 nan 8.360 nan 0.000 0.453 197 F N 0.568 120.682 119.950 0.273 0.000 2.146 197 F HA -0.171 4.362 4.527 0.010 0.000 0.298 197 F C 2.060 177.876 175.800 0.026 0.000 1.096 197 F CA 1.165 59.182 58.000 0.030 0.000 1.275 197 F CB -0.250 38.590 39.000 -0.267 0.000 1.008 197 F HN -0.121 nan 8.300 nan 0.000 0.480 198 V N 0.343 120.369 119.914 0.187 0.000 2.261 198 V HA -0.323 3.802 4.120 0.009 0.000 0.246 198 V C 2.620 178.719 176.094 0.009 0.000 1.047 198 V CA 2.447 64.802 62.300 0.091 0.000 1.015 198 V CB -1.420 30.517 31.823 0.191 0.000 0.642 198 V HN 0.601 nan 8.190 nan 0.000 0.446 199 T N -1.781 112.806 114.554 0.056 0.000 2.881 199 T HA -0.295 4.061 4.350 0.009 0.000 0.270 199 T C 1.747 176.440 174.700 -0.011 0.000 1.068 199 T CA 1.707 63.828 62.100 0.035 0.000 1.131 199 T CB -0.350 68.557 68.868 0.064 0.000 0.871 199 T HN 0.388 nan 8.240 nan 0.000 0.479 200 Q N 0.994 120.767 119.800 -0.045 0.000 2.297 200 Q HA 0.127 4.472 4.340 0.009 0.000 0.204 200 Q C 2.100 178.019 176.000 -0.135 0.000 0.962 200 Q CA 1.111 56.866 55.803 -0.079 0.000 0.879 200 Q CB -0.028 28.655 28.738 -0.092 0.000 0.947 200 Q HN 0.604 nan 8.270 nan 0.000 0.462 201 R N -1.231 119.162 120.500 -0.179 0.000 2.404 201 R HA 0.254 4.599 4.340 0.009 0.000 0.237 201 R C -0.374 175.874 176.300 -0.086 0.000 0.907 201 R CA 0.141 56.141 56.100 -0.167 0.000 1.063 201 R CB 0.619 30.751 30.300 -0.279 0.000 1.134 201 R HN 0.047 nan 8.270 nan 0.000 0.529 202 N N -0.242 118.426 118.700 -0.054 0.000 2.804 202 N HA 0.124 4.870 4.740 0.009 0.000 0.251 202 N C -0.292 175.210 175.510 -0.013 0.000 1.250 202 N CA -0.270 52.767 53.050 -0.022 0.000 0.820 202 N CB 1.125 39.613 38.487 0.001 0.000 1.156 202 N HN 0.018 nan 8.380 nan 0.000 0.512 203 C N 0.097 119.387 119.300 -0.018 0.000 2.413 203 C HA -0.089 4.377 4.460 0.009 0.000 0.292 203 C C 2.028 177.013 174.990 -0.008 0.000 1.435 203 C CA 0.405 59.416 59.018 -0.011 0.000 1.791 203 C CB -1.256 26.476 27.740 -0.014 0.000 1.784 203 C HN 0.742 nan 8.230 nan 0.000 0.548 204 N N 0.535 119.229 118.700 -0.010 0.000 2.353 204 N HA 0.067 4.813 4.740 0.009 0.000 0.185 204 N C 0.253 175.752 175.510 -0.018 0.000 1.098 204 N CA 0.377 53.416 53.050 -0.017 0.000 0.872 204 N CB 0.037 38.510 38.487 -0.022 0.000 0.970 204 N HN 0.444 nan 8.380 nan 0.000 0.467 205 L N -0.358 120.866 121.223 0.002 0.000 2.332 205 L HA 0.562 4.907 4.340 0.009 0.000 0.269 205 L C 0.120 177.014 176.870 0.040 0.000 1.016 205 L CA -0.602 54.251 54.840 0.023 0.000 0.809 205 L CB 1.935 44.025 42.059 0.052 0.000 1.280 205 L HN -0.044 nan 8.230 nan 0.000 0.447 206 T N -0.242 114.352 114.554 0.067 0.000 2.802 206 T HA 0.177 4.533 4.350 0.009 0.000 0.311 206 T C -1.439 173.322 174.700 0.101 0.000 1.405 206 T CA -0.550 61.594 62.100 0.073 0.000 1.016 206 T CB 1.903 70.805 68.868 0.057 0.000 1.352 206 T HN 0.641 nan 8.240 nan 0.000 0.498 207 Q N 2.318 122.169 119.800 0.085 0.000 2.299 207 Q HA 0.512 4.858 4.340 0.009 0.000 0.246 207 Q C -0.845 175.199 176.000 0.073 0.000 0.935 207 Q CA -0.576 55.275 55.803 0.080 0.000 0.887 207 Q CB 0.522 29.295 28.738 0.059 0.000 1.223 207 Q HN 0.509 nan 8.270 nan 0.000 0.439 208 I N 3.826 124.434 120.570 0.064 0.000 2.362 208 I HA 0.444 4.619 4.170 0.009 0.000 0.289 208 I C 0.785 176.912 176.117 0.016 0.000 0.994 208 I CA 0.544 61.873 61.300 0.049 0.000 1.158 208 I CB 0.129 38.157 38.000 0.046 0.000 1.315 208 I HN 0.969 nan 8.210 nan 0.000 0.451 209 G N 5.036 113.845 108.800 0.015 0.000 2.698 209 G HA2 -0.042 3.923 3.960 0.009 0.000 0.233 209 G HA3 -0.042 3.923 3.960 0.009 0.000 0.233 209 G C 0.070 174.970 174.900 0.001 0.000 1.352 209 G CA -0.270 44.834 45.100 0.005 0.000 0.879 209 G HN 0.972 nan 8.290 nan 0.000 0.567 210 G N -1.569 107.228 108.800 -0.006 0.000 2.736 210 G HA2 0.670 4.635 3.960 0.009 0.000 0.229 210 G HA3 0.670 4.635 3.960 0.009 0.000 0.229 210 G C 0.076 174.954 174.900 -0.037 0.000 1.380 210 G CA -0.758 44.332 45.100 -0.017 0.000 1.040 210 G HN 0.984 nan 8.290 nan 0.000 0.568 211 L N 0.728 121.917 121.223 -0.056 0.000 2.331 211 L HA 0.281 4.627 4.340 0.009 0.000 0.278 211 L C 1.168 177.971 176.870 -0.112 0.000 1.106 211 L CA -0.296 54.484 54.840 -0.100 0.000 0.824 211 L CB 1.535 43.525 42.059 -0.115 0.000 1.142 211 L HN 0.424 nan 8.230 nan 0.000 0.443 212 I N 1.280 121.738 120.570 -0.187 0.000 2.761 212 I HA -0.082 4.093 4.170 0.009 0.000 0.261 212 I C 0.530 176.460 176.117 -0.312 0.000 1.198 212 I CA 0.761 61.921 61.300 -0.233 0.000 1.482 212 I CB -0.030 37.711 38.000 -0.432 0.000 1.100 212 I HN 0.782 nan 8.210 nan 0.000 0.445 213 D N -1.215 118.954 120.400 -0.385 0.000 2.768 213 D HA 0.229 4.874 4.640 0.009 0.000 0.327 213 D C -0.961 175.176 176.300 -0.271 0.000 1.302 213 D CA -0.513 53.275 54.000 -0.353 0.000 0.897 213 D CB 1.745 42.156 40.800 -0.648 0.000 1.420 213 D HN -0.211 nan 8.370 nan 0.000 0.494 214 S N -1.178 114.390 115.700 -0.221 0.000 2.538 214 S HA 0.733 5.208 4.470 0.009 0.000 0.288 214 S C -1.142 173.336 174.600 -0.202 0.000 1.108 214 S CA -0.586 57.496 58.200 -0.196 0.000 0.971 214 S CB 0.698 63.813 63.200 -0.141 0.000 1.041 214 S HN 0.733 nan 8.310 nan 0.000 0.483 215 K N 1.816 122.075 120.400 -0.236 0.000 2.499 215 K HA 0.824 5.150 4.320 0.009 0.000 0.284 215 K C -0.425 175.989 176.600 -0.309 0.000 1.039 215 K CA -1.205 54.933 56.287 -0.247 0.000 0.873 215 K CB 0.611 32.961 32.500 -0.251 0.000 1.545 215 K HN 0.722 nan 8.250 nan 0.000 0.402 216 G N -0.335 108.266 108.800 -0.330 0.000 2.690 216 G HA2 0.523 4.489 3.960 0.009 0.000 0.291 216 G HA3 0.523 4.489 3.960 0.009 0.000 0.291 216 G C -1.928 172.741 174.900 -0.385 0.000 1.403 216 G CA -0.885 43.974 45.100 -0.401 0.000 0.864 216 G HN 0.416 nan 8.290 nan 0.000 0.480 217 Y N -0.402 119.595 120.300 -0.505 0.000 2.361 217 Y HA 0.605 5.160 4.550 0.009 0.000 0.332 217 Y C 0.943 176.382 175.900 -0.767 0.000 1.101 217 Y CA -0.499 57.213 58.100 -0.648 0.000 1.137 217 Y CB 2.421 40.320 38.460 -0.935 0.000 1.207 217 Y HN 0.747 nan 8.280 nan 0.000 0.463 218 G N 0.988 109.741 108.800 -0.078 0.000 2.694 218 G HA2 0.508 4.473 3.960 0.009 0.000 0.290 218 G HA3 0.508 4.473 3.960 0.009 0.000 0.290 218 G C -1.807 173.398 174.900 0.508 0.000 1.386 218 G CA -0.754 44.483 45.100 0.229 0.000 0.872 218 G HN 0.413 nan 8.290 nan 0.000 0.475 219 V N 0.411 120.601 119.914 0.461 0.000 2.530 219 V HA 0.574 4.700 4.120 0.009 0.000 0.282 219 V C 1.147 177.307 176.094 0.110 0.000 1.048 219 V CA 0.252 62.707 62.300 0.259 0.000 0.997 219 V CB 1.147 33.056 31.823 0.144 0.000 0.987 219 V HN 0.944 nan 8.190 nan 0.000 0.477 220 G N 3.088 111.859 108.800 -0.049 0.000 2.389 220 G HA2 0.676 4.642 3.960 0.009 0.000 0.317 220 G HA3 0.676 4.642 3.960 0.009 0.000 0.317 220 G C -0.214 174.533 174.900 -0.255 0.000 1.137 220 G CA -0.017 44.892 45.100 -0.318 0.000 0.870 220 G HN 0.873 nan 8.290 nan 0.000 0.496 221 T N -0.506 113.873 114.554 -0.292 0.000 2.883 221 T HA 0.697 5.052 4.350 0.009 0.000 0.301 221 T C -3.197 171.372 174.700 -0.218 0.000 1.158 221 T CA -1.815 60.158 62.100 -0.211 0.000 1.007 221 T CB 2.381 71.171 68.868 -0.129 0.000 1.186 221 T HN 0.242 nan 8.240 nan 0.000 0.499 222 P HA 0.191 nan 4.420 nan 0.000 0.269 222 P C -0.035 177.207 177.300 -0.096 0.000 1.209 222 P CA -0.536 62.489 63.100 -0.124 0.000 0.776 222 P CB 0.288 31.890 31.700 -0.164 0.000 0.876 223 M N 2.387 121.944 119.600 -0.071 0.000 2.251 223 M HA 0.189 4.674 4.480 0.009 0.000 0.343 223 M C 1.219 177.505 176.300 -0.023 0.000 1.245 223 M CA 1.874 57.138 55.300 -0.060 0.000 1.061 223 M CB -0.783 31.783 32.600 -0.057 0.000 1.723 223 M HN 0.746 nan 8.290 nan 0.000 0.449 224 G N 2.477 111.260 108.800 -0.028 0.000 2.179 224 G HA2 -0.263 3.703 3.960 0.009 0.000 0.260 224 G HA3 -0.263 3.703 3.960 0.009 0.000 0.260 224 G C 0.239 175.122 174.900 -0.027 0.000 0.977 224 G CA 0.455 45.544 45.100 -0.018 0.000 0.641 224 G HN 0.931 nan 8.290 nan 0.000 0.533 225 S N 1.645 117.322 115.700 -0.039 0.000 2.546 225 S HA 0.399 4.874 4.470 0.009 0.000 0.290 225 S C 0.219 174.797 174.600 -0.038 0.000 1.290 225 S CA -0.055 58.121 58.200 -0.038 0.000 1.069 225 S CB 1.133 64.314 63.200 -0.031 0.000 0.846 225 S HN 0.282 nan 8.310 nan 0.000 0.495 226 P HA -0.048 nan 4.420 nan 0.000 0.233 226 P C 0.503 177.700 177.300 -0.171 0.000 1.167 226 P CA 0.820 63.832 63.100 -0.146 0.000 0.770 226 P CB -0.034 31.534 31.700 -0.220 0.000 0.837 227 Y N 0.296 120.553 120.300 -0.072 0.000 2.395 227 Y HA -0.002 4.553 4.550 0.009 0.000 0.293 227 Y C 2.869 178.741 175.900 -0.047 0.000 1.123 227 Y CA 0.620 58.677 58.100 -0.072 0.000 1.227 227 Y CB -0.610 37.767 38.460 -0.139 0.000 1.012 227 Y HN -0.169 nan 8.280 nan 0.000 0.552 228 R N 0.969 121.524 120.500 0.091 0.000 2.094 228 R HA -0.188 4.157 4.340 0.009 0.000 0.239 228 R C 1.205 177.545 176.300 0.067 0.000 1.137 228 R CA 2.219 58.355 56.100 0.060 0.000 0.943 228 R CB -0.597 29.718 30.300 0.024 0.000 0.850 228 R HN 0.306 nan 8.270 nan 0.000 0.433 229 D N 0.423 120.850 120.400 0.044 0.000 2.178 229 D HA -0.109 4.537 4.640 0.009 0.000 0.202 229 D C 1.902 178.235 176.300 0.056 0.000 0.974 229 D CA 1.058 55.083 54.000 0.043 0.000 0.841 229 D CB -0.011 40.801 40.800 0.020 0.000 0.953 229 D HN 0.350 nan 8.370 nan 0.000 0.478 230 K N 0.331 120.769 120.400 0.064 0.000 2.057 230 K HA -0.050 4.275 4.320 0.009 0.000 0.206 230 K C 2.077 178.750 176.600 0.121 0.000 1.050 230 K CA 0.505 56.845 56.287 0.089 0.000 0.935 230 K CB 0.183 32.748 32.500 0.108 0.000 0.715 230 K HN 0.092 nan 8.250 nan 0.000 0.439 231 I N 1.447 122.100 120.570 0.139 0.000 2.286 231 I HA -0.214 3.961 4.170 0.009 0.000 0.248 231 I C 2.124 178.308 176.117 0.112 0.000 1.115 231 I CA 1.571 62.949 61.300 0.130 0.000 1.392 231 I CB -1.296 36.771 38.000 0.112 0.000 1.065 231 I HN 0.182 nan 8.210 nan 0.000 0.418 232 T N 1.471 116.087 114.554 0.103 0.000 2.746 232 T HA -0.088 4.267 4.350 0.009 0.000 0.267 232 T C 2.077 176.828 174.700 0.084 0.000 1.039 232 T CA 1.138 63.297 62.100 0.099 0.000 1.142 232 T CB -0.159 68.760 68.868 0.085 0.000 0.866 232 T HN 0.219 nan 8.240 nan 0.000 0.444 233 I N 1.187 121.801 120.570 0.073 0.000 2.179 233 I HA -0.204 3.972 4.170 0.009 0.000 0.242 233 I C 2.894 179.048 176.117 0.061 0.000 1.088 233 I CA 1.184 62.520 61.300 0.060 0.000 1.357 233 I CB -0.491 37.541 38.000 0.053 0.000 1.051 233 I HN 0.198 nan 8.210 nan 0.000 0.409 234 A N 1.082 123.944 122.820 0.070 0.000 1.877 234 A HA -0.174 4.152 4.320 0.009 0.000 0.216 234 A C 2.298 179.917 177.584 0.058 0.000 1.186 234 A CA 1.502 53.574 52.037 0.059 0.000 0.620 234 A CB -0.808 18.231 19.000 0.065 0.000 0.822 234 A HN 0.369 nan 8.150 nan 0.000 0.443 235 I N -0.243 120.375 120.570 0.080 0.000 2.179 235 I HA -0.260 3.916 4.170 0.009 0.000 0.242 235 I C 2.343 178.519 176.117 0.099 0.000 1.088 235 I CA 1.136 62.498 61.300 0.103 0.000 1.357 235 I CB -0.338 37.759 38.000 0.162 0.000 1.051 235 I HN 0.295 nan 8.210 nan 0.000 0.409 236 L N 0.110 121.385 121.223 0.086 0.000 2.083 236 L HA -0.251 4.095 4.340 0.009 0.000 0.209 236 L C 2.662 179.567 176.870 0.059 0.000 1.083 236 L CA 1.370 56.254 54.840 0.072 0.000 0.752 236 L CB -0.612 41.482 42.059 0.060 0.000 0.899 236 L HN 0.399 nan 8.230 nan 0.000 0.433 237 Q N 0.585 120.416 119.800 0.051 0.000 2.046 237 Q HA -0.191 4.154 4.340 0.009 0.000 0.200 237 Q C 2.392 178.417 176.000 0.042 0.000 0.975 237 Q CA 1.363 57.191 55.803 0.040 0.000 0.836 237 Q CB -0.017 28.741 28.738 0.033 0.000 0.896 237 Q HN 0.496 nan 8.270 nan 0.000 0.428 238 L N 0.543 121.794 121.223 0.046 0.000 2.083 238 L HA -0.224 4.121 4.340 0.009 0.000 0.209 238 L C 2.675 179.587 176.870 0.070 0.000 1.083 238 L CA 1.332 56.201 54.840 0.047 0.000 0.752 238 L CB -0.394 41.686 42.059 0.036 0.000 0.899 238 L HN 0.333 nan 8.230 nan 0.000 0.433 239 Q N 0.689 120.539 119.800 0.084 0.000 1.990 239 Q HA -0.266 4.080 4.340 0.009 0.000 0.200 239 Q C 2.046 178.088 176.000 0.070 0.000 0.980 239 Q CA 2.087 57.948 55.803 0.096 0.000 0.832 239 Q CB -0.180 28.617 28.738 0.099 0.000 0.897 239 Q HN 0.431 nan 8.270 nan 0.000 0.427 240 E N 0.083 120.315 120.200 0.053 0.000 2.097 240 E HA -0.255 4.100 4.350 0.009 0.000 0.196 240 E C 1.495 178.113 176.600 0.029 0.000 1.000 240 E CA 1.570 57.992 56.400 0.036 0.000 0.804 240 E CB -0.186 29.532 29.700 0.030 0.000 0.740 240 E HN 0.675 nan 8.360 nan 0.000 0.454 241 E N -0.900 119.320 120.200 0.033 0.000 2.511 241 E HA 0.002 4.358 4.350 0.009 0.000 0.196 241 E C 1.168 177.788 176.600 0.032 0.000 1.066 241 E CA 0.583 57.000 56.400 0.027 0.000 0.871 241 E CB 0.212 29.928 29.700 0.026 0.000 0.863 241 E HN 0.364 nan 8.360 nan 0.000 0.520 242 G N 2.024 110.853 108.800 0.048 0.000 2.159 242 G HA2 -0.376 3.590 3.960 0.009 0.000 0.256 242 G HA3 -0.376 3.590 3.960 0.009 0.000 0.256 242 G C 0.961 175.929 174.900 0.113 0.000 0.977 242 G CA 0.559 45.699 45.100 0.068 0.000 0.652 242 G HN 0.317 nan 8.290 nan 0.000 0.531 243 K N 0.540 120.994 120.400 0.091 0.000 2.057 243 K HA 0.205 4.530 4.320 0.009 0.000 0.206 243 K C 2.507 179.176 176.600 0.116 0.000 1.050 243 K CA 1.755 58.094 56.287 0.086 0.000 0.935 243 K CB -0.457 32.071 32.500 0.047 0.000 0.715 243 K HN 0.476 nan 8.250 nan 0.000 0.439 244 L N 0.007 121.314 121.223 0.139 0.000 2.083 244 L HA -0.189 4.156 4.340 0.009 0.000 0.209 244 L C 2.664 179.688 176.870 0.257 0.000 1.083 244 L CA 1.493 56.453 54.840 0.200 0.000 0.752 244 L CB -0.707 41.494 42.059 0.237 0.000 0.899 244 L HN 0.445 nan 8.230 nan 0.000 0.433 245 H N 0.236 119.384 119.070 0.129 0.000 2.389 245 H HA -0.182 4.380 4.556 0.009 0.000 0.299 245 H C 2.234 177.634 175.328 0.120 0.000 1.081 245 H CA 1.716 57.827 56.048 0.104 0.000 1.345 245 H CB 0.105 29.904 29.762 0.062 0.000 1.393 245 H HN 0.276 nan 8.280 nan 0.000 0.520 246 M N -0.140 119.618 119.600 0.262 0.000 2.117 246 M HA -0.162 4.324 4.480 0.009 0.000 0.262 246 M C 2.297 178.699 176.300 0.169 0.000 1.065 246 M CA 1.527 56.944 55.300 0.195 0.000 1.114 246 M CB 0.025 32.713 32.600 0.147 0.000 1.361 246 M HN 0.240 nan 8.290 nan 0.000 0.408 247 M N -0.402 119.325 119.600 0.211 0.000 2.175 247 M HA -0.202 4.283 4.480 0.009 0.000 0.264 247 M C 2.077 178.733 176.300 0.594 0.000 1.063 247 M CA 1.502 57.002 55.300 0.333 0.000 1.119 247 M CB -0.355 32.315 32.600 0.117 0.000 1.377 247 M HN 0.096 nan 8.290 nan 0.000 0.415 248 K N 0.684 121.358 120.400 0.457 0.000 2.026 248 K HA -0.147 4.179 4.320 0.009 0.000 0.208 248 K C 1.783 178.552 176.600 0.281 0.000 1.048 248 K CA 1.440 57.888 56.287 0.269 0.000 0.929 248 K CB -0.088 32.313 32.500 -0.165 0.000 0.713 248 K HN 0.143 nan 8.250 nan 0.000 0.439 249 E N 0.823 121.085 120.200 0.103 0.000 2.077 249 E HA -0.207 4.149 4.350 0.009 0.000 0.193 249 E C 1.899 178.591 176.600 0.154 0.000 0.989 249 E CA 1.152 57.611 56.400 0.100 0.000 0.800 249 E CB -0.208 29.513 29.700 0.035 0.000 0.746 249 E HN 0.454 nan 8.360 nan 0.000 0.452 250 K N -0.128 120.339 120.400 0.112 0.000 2.026 250 K HA -0.163 4.163 4.320 0.009 0.000 0.208 250 K C 1.770 178.263 176.600 -0.178 0.000 1.048 250 K CA 1.450 57.680 56.287 -0.096 0.000 0.929 250 K CB -0.195 32.163 32.500 -0.237 0.000 0.713 250 K HN 0.103 nan 8.250 nan 0.000 0.439 251 W N -0.967 120.519 121.300 0.309 0.000 3.003 251 W HA 0.074 4.741 4.660 0.011 0.000 0.257 251 W C 1.717 178.362 176.519 0.210 0.000 1.308 251 W CA -0.536 56.946 57.345 0.229 0.000 1.529 251 W CB 0.119 29.697 29.460 0.196 0.000 1.115 251 W HN 0.193 nan 8.180 nan 0.000 0.659 252 W N -0.160 121.306 121.300 0.278 0.000 2.808 252 W HA 0.121 4.786 4.660 0.008 0.000 0.266 252 W C 0.701 177.309 176.519 0.149 0.000 1.247 252 W CA 0.105 57.623 57.345 0.288 0.000 1.440 252 W CB 0.178 29.751 29.460 0.189 0.000 1.040 252 W HN -0.419 nan 8.180 nan 0.000 0.606 253 R N 0.000 120.666 120.500 0.276 0.000 2.786 253 R HA 0.000 4.346 4.340 0.009 0.000 0.208 253 R CA 0.000 56.178 56.100 0.129 0.000 0.921 253 R CB 0.000 30.336 30.300 0.061 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535