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 1zrq_1_A DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA XXXXXDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP XXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.002 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 F N 0.316 120.265 119.950 -0.002 0.000 2.084 4 F HA 0.138 4.664 4.527 -0.001 0.000 0.296 4 F C 2.667 178.465 175.800 -0.002 0.000 1.111 4 F CA 4.315 62.314 58.000 -0.001 0.000 1.224 4 F CB -2.255 36.744 39.000 -0.001 0.000 0.991 4 F HN 1.896 nan 8.300 nan 0.000 0.471 5 H N -0.950 118.118 119.070 -0.005 0.000 2.390 5 H HA 0.063 4.618 4.556 -0.001 0.000 0.298 5 H C 2.642 177.966 175.328 -0.007 0.000 1.106 5 H CA 2.580 58.624 56.048 -0.007 0.000 1.297 5 H CB -1.218 28.537 29.762 -0.011 0.000 1.375 5 H HN 0.853 nan 8.280 nan 0.000 0.509 6 A N 0.433 123.250 122.820 -0.005 0.000 1.873 6 A HA 0.148 4.467 4.320 -0.001 0.000 0.215 6 A C 3.051 180.633 177.584 -0.002 0.000 1.186 6 A CA 2.593 54.627 52.037 -0.004 0.000 0.616 6 A CB -1.292 17.705 19.000 -0.004 0.000 0.823 6 A HN 1.019 nan 8.150 nan 0.000 0.442 7 S N -0.619 115.080 115.700 -0.001 0.000 2.402 7 S HA -0.198 4.271 4.470 -0.001 0.000 0.229 7 S C 2.090 176.691 174.600 0.001 0.000 1.021 7 S CA 1.576 59.776 58.200 0.000 0.000 0.974 7 S CB -0.373 62.828 63.200 0.001 0.000 0.800 7 S HN 0.647 nan 8.310 nan 0.000 0.484 8 Q N 0.408 120.209 119.800 0.001 0.000 2.050 8 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 8 Q C 2.330 178.331 176.000 0.002 0.000 0.980 8 Q CA 1.401 57.205 55.803 0.002 0.000 0.840 8 Q CB -0.089 28.650 28.738 0.001 0.000 0.898 8 Q HN 0.710 nan 8.270 nan 0.000 0.424 9 R N -0.016 120.483 120.500 -0.001 0.000 2.096 9 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 9 R C 1.361 177.662 176.300 0.001 0.000 1.127 9 R CA 1.773 57.872 56.100 -0.001 0.000 0.968 9 R CB -0.016 30.282 30.300 -0.004 0.000 0.861 9 R HN 0.328 nan 8.270 nan 0.000 0.440 10 D N 0.383 120.784 120.400 0.001 0.000 2.097 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 10 D C 1.760 178.062 176.300 0.004 0.000 0.989 10 D CA 1.665 55.666 54.000 0.002 0.000 0.827 10 D CB -0.331 40.470 40.800 0.002 0.000 0.966 10 D HN 0.374 nan 8.370 nan 0.000 0.456 11 A N 0.624 123.447 122.820 0.005 0.000 1.902 11 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 11 A C 2.179 179.769 177.584 0.009 0.000 1.181 11 A CA 0.990 53.031 52.037 0.007 0.000 0.623 11 A CB -0.765 18.240 19.000 0.008 0.000 0.818 11 A HN 0.227 nan 8.150 nan 0.000 0.443 12 L N 0.484 121.713 121.223 0.010 0.000 2.046 12 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 12 L C 1.868 178.745 176.870 0.011 0.000 1.077 12 L CA 2.354 57.203 54.840 0.014 0.000 0.747 12 L CB -0.752 41.316 42.059 0.014 0.000 0.896 12 L HN 0.500 nan 8.230 nan 0.000 0.432 13 N N -1.646 117.057 118.700 0.006 0.000 2.216 13 N HA -0.212 4.528 4.740 -0.001 0.000 0.183 13 N C 1.735 177.245 175.510 0.000 0.000 1.017 13 N CA 0.824 53.875 53.050 0.002 0.000 0.861 13 N CB -0.052 38.436 38.487 0.002 0.000 0.986 13 N HN 0.341 nan 8.380 nan 0.000 0.428 14 Q N 1.202 121.003 119.800 0.002 0.000 2.046 14 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 14 Q C 1.977 177.978 176.000 0.002 0.000 0.975 14 Q CA 1.932 57.736 55.803 0.001 0.000 0.836 14 Q CB -0.290 28.450 28.738 0.003 0.000 0.896 14 Q HN 0.368 nan 8.270 nan 0.000 0.428 15 S N -0.165 115.540 115.700 0.007 0.000 2.399 15 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 15 S C 1.835 176.442 174.600 0.011 0.000 1.022 15 S CA 1.212 59.419 58.200 0.012 0.000 0.983 15 S CB -0.601 62.610 63.200 0.018 0.000 0.803 15 S HN 0.428 nan 8.310 nan 0.000 0.480 16 L N 1.953 123.181 121.223 0.007 0.000 2.109 16 L HA 0.310 4.650 4.340 -0.001 0.000 0.207 16 L C 2.596 179.455 176.870 -0.018 0.000 1.086 16 L CA 1.523 56.363 54.840 -0.000 0.000 0.760 16 L CB -1.180 40.875 42.059 -0.006 0.000 0.910 16 L HN 0.330 nan 8.230 nan 0.000 0.437 17 A N -0.858 121.951 122.820 -0.019 0.000 1.969 17 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 17 A C 2.136 179.706 177.584 -0.024 0.000 1.169 17 A CA 1.685 53.704 52.037 -0.030 0.000 0.635 17 A CB -0.503 18.484 19.000 -0.021 0.000 0.810 17 A HN 0.626 nan 8.150 nan 0.000 0.445 18 E N -0.759 119.434 120.200 -0.011 0.000 2.299 18 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 18 E C 1.737 178.336 176.600 -0.002 0.000 0.998 18 E CA 0.669 57.066 56.400 -0.005 0.000 0.851 18 E CB -0.140 29.561 29.700 0.001 0.000 0.795 18 E HN 0.525 nan 8.360 nan 0.000 0.492 19 V N 1.376 121.291 119.914 0.001 0.000 3.510 19 V HA -0.074 4.045 4.120 -0.001 0.000 0.270 19 V C 1.317 177.411 176.094 0.001 0.000 1.201 19 V CA 0.696 63.003 62.300 0.012 0.000 1.166 19 V CB -0.717 31.123 31.823 0.029 0.000 0.825 19 V HN 0.033 nan 8.190 nan 0.000 0.484 20 Q N 1.056 120.844 119.800 -0.019 0.000 2.257 20 Q HA 0.383 4.723 4.340 -0.001 0.000 0.273 20 Q C 1.049 177.037 176.000 -0.019 0.000 1.153 20 Q CA 0.823 56.605 55.803 -0.036 0.000 0.922 20 Q CB -0.318 28.387 28.738 -0.056 0.000 1.242 20 Q HN 0.839 nan 8.270 nan 0.000 0.409 21 G N 3.192 111.985 108.800 -0.011 0.000 2.336 21 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.194 21 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.194 21 G C 0.126 175.035 174.900 0.015 0.000 0.999 21 G CA 0.154 45.255 45.100 0.000 0.000 0.669 21 G HN 0.668 nan 8.290 nan 0.000 0.482 22 Q N 0.143 119.957 119.800 0.023 0.000 2.182 22 Q HA 0.662 5.002 4.340 -0.001 0.000 0.305 22 Q C -0.127 175.906 176.000 0.055 0.000 0.880 22 Q CA -0.386 55.438 55.803 0.034 0.000 1.131 22 Q CB 0.350 29.106 28.738 0.030 0.000 1.237 22 Q HN 0.453 nan 8.270 nan 0.000 0.447 23 I N 1.282 121.891 120.570 0.066 0.000 2.436 23 I HA 0.333 4.503 4.170 -0.001 0.000 0.289 23 I C -0.624 175.556 176.117 0.106 0.000 1.010 23 I CA -0.866 60.505 61.300 0.117 0.000 1.098 23 I CB 1.906 39.995 38.000 0.150 0.000 1.266 23 I HN 0.233 nan 8.210 nan 0.000 0.434 24 N N 5.355 124.123 118.700 0.113 0.000 2.479 24 N HA 0.558 5.297 4.740 -0.001 0.000 0.285 24 N C -0.928 174.633 175.510 0.086 0.000 1.075 24 N CA -0.560 52.536 53.050 0.077 0.000 0.967 24 N CB 2.277 40.804 38.487 0.066 0.000 1.137 24 N HN 0.329 nan 8.380 nan 0.000 0.472 25 V N -0.620 119.281 119.914 -0.021 0.000 2.876 25 V HA 0.813 4.932 4.120 -0.001 0.000 0.312 25 V C -0.265 175.553 176.094 -0.461 0.000 1.085 25 V CA -0.813 61.407 62.300 -0.132 0.000 0.945 25 V CB 1.586 33.321 31.823 -0.147 0.000 1.017 25 V HN 0.705 nan 8.190 nan 0.000 0.428 26 S N 2.332 117.673 115.700 -0.599 0.000 2.548 26 S HA 0.868 5.338 4.470 -0.001 0.000 0.286 26 S C -1.186 172.929 174.600 -0.807 0.000 1.098 26 S CA -0.628 57.059 58.200 -0.854 0.000 0.930 26 S CB 1.646 64.095 63.200 -1.252 0.000 1.070 26 S HN 0.713 nan 8.310 nan 0.000 0.480 27 F N 0.725 120.528 119.950 -0.245 0.000 2.482 27 F HA 0.538 5.065 4.527 -0.001 0.000 0.331 27 F C 0.416 175.906 175.800 -0.517 0.000 1.115 27 F CA -0.683 57.074 58.000 -0.406 0.000 0.955 27 F CB 1.786 40.554 39.000 -0.388 0.000 1.136 27 F HN 0.732 nan 8.300 nan 0.000 0.452 28 E N 3.531 123.442 120.200 -0.481 0.000 2.175 28 E HA 0.543 4.892 4.350 -0.001 0.000 0.278 28 E C -1.555 174.762 176.600 -0.471 0.000 0.969 28 E CA -0.365 55.888 56.400 -0.246 0.000 0.796 28 E CB 1.029 30.729 29.700 0.000 0.000 1.104 28 E HN 0.464 nan 8.360 nan 0.000 0.395 29 F N 2.922 122.893 119.950 0.035 0.000 2.661 29 F HA 0.593 5.119 4.527 -0.001 0.000 0.347 29 F C -0.436 175.370 175.800 0.010 0.000 1.086 29 F CA -0.981 56.979 58.000 -0.067 0.000 1.016 29 F CB 1.048 39.916 39.000 -0.220 0.000 1.368 29 F HN 0.409 nan 8.300 nan 0.000 0.505 30 F N -1.469 118.565 119.950 0.141 0.000 2.601 30 F HA 0.777 5.303 4.527 -0.001 0.000 0.309 30 F C -3.373 172.435 175.800 0.013 0.000 1.089 30 F CA -3.513 54.514 58.000 0.045 0.000 0.940 30 F CB 0.748 39.766 39.000 0.031 0.000 1.273 30 F HN 0.033 nan 8.300 nan 0.000 0.450 31 P HA 0.144 nan 4.420 nan 0.000 0.263 31 P C -2.460 174.962 177.300 0.202 0.000 1.195 31 P CA -0.467 62.710 63.100 0.129 0.000 0.762 31 P CB 0.195 31.981 31.700 0.143 0.000 0.799 32 P HA 0.155 nan 4.420 nan 0.000 0.271 32 P C 0.019 177.398 177.300 0.132 0.000 1.218 32 P CA -0.088 63.068 63.100 0.092 0.000 0.780 32 P CB 1.088 32.779 31.700 -0.014 0.000 0.901 33 R N -0.111 120.477 120.500 0.147 0.000 2.397 33 R HA 0.222 4.561 4.340 -0.001 0.000 0.241 33 R C 0.832 177.179 176.300 0.078 0.000 0.914 33 R CA 0.345 56.507 56.100 0.103 0.000 1.071 33 R CB -0.243 30.114 30.300 0.095 0.000 1.116 33 R HN 0.638 nan 8.270 nan 0.000 0.524 34 T N -6.083 108.518 114.554 0.078 0.000 2.865 34 T HA 0.572 4.921 4.350 -0.001 0.000 0.294 34 T C 1.177 175.913 174.700 0.059 0.000 1.119 34 T CA -0.216 61.920 62.100 0.061 0.000 1.007 34 T CB 1.471 70.372 68.868 0.055 0.000 1.225 34 T HN -0.055 nan 8.240 nan 0.000 0.515 35 S N 0.170 115.900 115.700 0.050 0.000 2.383 35 S HA -0.017 4.452 4.470 -0.001 0.000 0.227 35 S C 1.714 176.343 174.600 0.049 0.000 1.026 35 S CA 1.583 59.813 58.200 0.051 0.000 0.981 35 S CB -0.783 62.440 63.200 0.039 0.000 0.818 35 S HN 0.806 nan 8.310 nan 0.000 0.472 36 E N 0.457 120.681 120.200 0.040 0.000 2.051 36 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 36 E C 1.928 178.546 176.600 0.031 0.000 0.991 36 E CA 1.342 57.762 56.400 0.033 0.000 0.799 36 E CB -0.315 29.403 29.700 0.030 0.000 0.748 36 E HN 0.650 nan 8.360 nan 0.000 0.449 37 M N 0.746 120.368 119.600 0.036 0.000 2.229 37 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 37 M C 1.895 178.178 176.300 -0.028 0.000 1.063 37 M CA 1.603 56.913 55.300 0.015 0.000 1.114 37 M CB -0.083 32.554 32.600 0.062 0.000 1.387 37 M HN 0.135 nan 8.290 nan 0.000 0.420 38 E N -0.807 119.407 120.200 0.022 0.000 2.072 38 E HA -0.288 4.061 4.350 -0.001 0.000 0.191 38 E C 1.992 178.665 176.600 0.122 0.000 0.985 38 E CA 1.420 57.857 56.400 0.062 0.000 0.801 38 E CB -0.133 29.657 29.700 0.148 0.000 0.750 38 E HN 0.635 nan 8.360 nan 0.000 0.452 39 Q N 0.241 120.100 119.800 0.099 0.000 2.084 39 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 39 Q C 1.957 177.987 176.000 0.049 0.000 0.978 39 Q CA 2.616 58.476 55.803 0.096 0.000 0.844 39 Q CB -0.564 28.206 28.738 0.053 0.000 0.898 39 Q HN 0.206 nan 8.270 nan 0.000 0.426 40 T N 1.130 115.682 114.554 -0.004 0.000 2.708 40 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 40 T C 1.614 176.253 174.700 -0.103 0.000 1.037 40 T CA 1.204 63.279 62.100 -0.042 0.000 1.146 40 T CB -0.451 68.391 68.868 -0.043 0.000 0.865 40 T HN 0.281 nan 8.240 nan 0.000 0.435 41 L N 0.070 121.174 121.223 -0.198 0.000 1.970 41 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 41 L C 2.023 178.626 176.870 -0.445 0.000 1.071 41 L CA 1.742 56.342 54.840 -0.401 0.000 0.751 41 L CB -0.924 40.763 42.059 -0.620 0.000 0.889 41 L HN 0.404 nan 8.230 nan 0.000 0.432 42 W N -0.353 120.846 121.300 -0.168 0.000 2.468 42 W HA -0.141 4.518 4.660 -0.001 0.000 0.262 42 W C 2.244 178.682 176.519 -0.135 0.000 1.241 42 W CA 0.587 57.836 57.345 -0.161 0.000 1.232 42 W CB -0.410 28.982 29.460 -0.113 0.000 1.124 42 W HN 0.276 nan 8.180 nan 0.000 0.597 43 N N -0.691 118.040 118.700 0.051 0.000 2.290 43 N HA -0.080 4.659 4.740 -0.001 0.000 0.179 43 N C 1.725 177.204 175.510 -0.051 0.000 1.016 43 N CA 1.363 54.416 53.050 0.006 0.000 0.871 43 N CB -0.641 37.839 38.487 -0.011 0.000 0.987 43 N HN -0.088 nan 8.380 nan 0.000 0.431 44 S N 0.880 116.529 115.700 -0.086 0.000 2.383 44 S HA 0.094 4.563 4.470 -0.001 0.000 0.227 44 S C 2.026 176.572 174.600 -0.091 0.000 1.026 44 S CA 0.449 58.600 58.200 -0.080 0.000 0.981 44 S CB -0.025 63.162 63.200 -0.021 0.000 0.818 44 S HN 0.252 nan 8.310 nan 0.000 0.472 45 I N 1.791 122.238 120.570 -0.206 0.000 2.179 45 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 45 I C 1.994 178.080 176.117 -0.050 0.000 1.088 45 I CA 1.180 62.330 61.300 -0.249 0.000 1.357 45 I CB -0.449 37.306 38.000 -0.408 0.000 1.051 45 I HN 0.162 nan 8.210 nan 0.000 0.409 46 D N 0.560 120.958 120.400 -0.003 0.000 2.117 46 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 46 D C 2.349 178.650 176.300 0.002 0.000 0.987 46 D CA 0.994 55.008 54.000 0.023 0.000 0.829 46 D CB -0.257 40.559 40.800 0.027 0.000 0.961 46 D HN 0.147 nan 8.370 nan 0.000 0.460 47 R N 0.230 120.705 120.500 -0.041 0.000 2.070 47 R HA -0.005 4.334 4.340 -0.001 0.000 0.233 47 R C 2.527 178.830 176.300 0.005 0.000 1.137 47 R CA 0.565 56.621 56.100 -0.075 0.000 0.945 47 R CB -0.842 29.352 30.300 -0.177 0.000 0.845 47 R HN 0.285 nan 8.270 nan 0.000 0.430 48 L N 1.218 122.410 121.223 -0.051 0.000 2.275 48 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 48 L C 2.466 179.394 176.870 0.096 0.000 1.119 48 L CA 1.147 55.914 54.840 -0.121 0.000 0.790 48 L CB -0.462 41.239 42.059 -0.597 0.000 0.919 48 L HN 0.257 nan 8.230 nan 0.000 0.443 49 S N -0.759 115.006 115.700 0.109 0.000 2.402 49 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 49 S C 2.140 176.828 174.600 0.146 0.000 1.021 49 S CA 0.990 59.281 58.200 0.152 0.000 0.974 49 S CB -0.532 62.733 63.200 0.109 0.000 0.800 49 S HN 0.538 nan 8.310 nan 0.000 0.484 50 S N 2.118 117.898 115.700 0.133 0.000 2.469 50 S HA 0.098 4.567 4.470 -0.001 0.000 0.238 50 S C 1.576 176.258 174.600 0.137 0.000 0.998 50 S CA 0.742 59.019 58.200 0.129 0.000 0.957 50 S CB -0.866 62.418 63.200 0.140 0.000 0.764 50 S HN 0.581 nan 8.310 nan 0.000 0.514 51 L N 0.447 121.771 121.223 0.168 0.000 2.591 51 L HA 0.246 4.585 4.340 -0.001 0.000 0.228 51 L C 1.387 178.339 176.870 0.137 0.000 1.133 51 L CA 0.306 55.229 54.840 0.139 0.000 0.880 51 L CB -1.344 40.820 42.059 0.176 0.000 1.033 51 L HN 0.502 nan 8.230 nan 0.000 0.450 52 K N 0.660 121.147 120.400 0.146 0.000 4.040 52 K HA -0.173 4.146 4.320 -0.001 0.000 0.279 52 K C -2.263 174.401 176.600 0.106 0.000 0.890 52 K CA 0.794 57.153 56.287 0.120 0.000 0.782 52 K CB -2.878 29.673 32.500 0.084 0.000 1.613 52 K HN 0.377 nan 8.250 nan 0.000 0.440 53 P HA 0.213 nan 4.420 nan 0.000 0.274 53 P C 0.672 177.991 177.300 0.033 0.000 1.237 53 P CA -0.326 62.772 63.100 -0.004 0.000 0.793 53 P CB 1.360 33.008 31.700 -0.086 0.000 0.977 54 K N 1.764 122.167 120.400 0.004 0.000 2.063 54 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 54 K C 0.560 177.356 176.600 0.326 0.000 1.048 54 K CA 1.648 58.031 56.287 0.160 0.000 0.928 54 K CB -0.421 32.216 32.500 0.229 0.000 0.713 54 K HN 0.647 nan 8.250 nan 0.000 0.442 55 F N -3.674 116.330 119.950 0.089 0.000 2.842 55 F HA 0.434 4.960 4.527 -0.001 0.000 0.319 55 F C -1.506 174.393 175.800 0.165 0.000 1.159 55 F CA -1.456 56.629 58.000 0.142 0.000 0.902 55 F CB 0.880 40.004 39.000 0.207 0.000 1.311 55 F HN -0.207 nan 8.300 nan 0.000 0.453 56 V N -0.087 120.012 119.914 0.307 0.000 2.876 56 V HA 0.958 5.077 4.120 -0.001 0.000 0.312 56 V C -0.607 175.726 176.094 0.398 0.000 1.085 56 V CA -0.258 62.220 62.300 0.298 0.000 0.945 56 V CB 0.960 33.063 31.823 0.466 0.000 1.017 56 V HN 1.528 nan 8.190 nan 0.000 0.428 57 S N 1.755 117.682 115.700 0.379 0.000 2.634 57 S HA 0.937 5.406 4.470 -0.001 0.000 0.296 57 S C -0.923 173.783 174.600 0.175 0.000 1.104 57 S CA -0.792 57.592 58.200 0.307 0.000 0.920 57 S CB 1.940 65.424 63.200 0.475 0.000 1.111 57 S HN 1.282 nan 8.310 nan 0.000 0.493 58 V N 2.114 122.012 119.914 -0.027 0.000 2.638 58 V HA 0.541 4.660 4.120 -0.001 0.000 0.306 58 V C 0.513 176.387 176.094 -0.367 0.000 1.052 58 V CA -0.596 61.655 62.300 -0.081 0.000 0.885 58 V CB 1.774 33.616 31.823 0.031 0.000 0.999 58 V HN 1.196 nan 8.190 nan 0.000 0.424 59 T N 1.386 115.773 114.554 -0.278 0.000 2.855 59 T HA 0.308 4.657 4.350 -0.001 0.000 0.314 59 T C -0.684 174.111 174.700 0.157 0.000 1.077 59 T CA 0.024 62.038 62.100 -0.145 0.000 1.095 59 T CB 0.612 69.520 68.868 0.066 0.000 0.987 59 T HN 0.628 nan 8.240 nan 0.000 0.546 60 Y N 0.748 121.124 120.300 0.127 0.000 2.326 60 Y HA 0.584 5.133 4.550 -0.001 0.000 0.331 60 Y C 0.377 176.341 175.900 0.107 0.000 0.962 60 Y CA -0.747 57.434 58.100 0.135 0.000 1.167 60 Y CB 1.081 39.645 38.460 0.172 0.000 1.148 60 Y HN 0.942 nan 8.280 nan 0.000 0.463 61 G N 3.218 111.811 108.800 -0.345 0.000 3.311 61 G HA2 0.643 4.602 3.960 -0.001 0.000 0.169 61 G HA3 0.643 4.602 3.960 -0.001 0.000 0.169 61 G C -0.720 173.854 174.900 -0.543 0.000 1.852 61 G CA 0.113 45.020 45.100 -0.321 0.000 1.010 61 G HN 1.054 nan 8.290 nan 0.000 0.530 69 R N 0.190 120.776 120.500 0.143 0.000 2.317 69 R HA 0.244 4.584 4.340 -0.001 0.000 0.208 69 R C 1.526 177.950 176.300 0.206 0.000 0.914 69 R CA 1.446 57.642 56.100 0.161 0.000 1.060 69 R CB -1.338 29.041 30.300 0.132 0.000 1.015 69 R HN 0.604 nan 8.270 nan 0.000 0.498 70 T N -0.020 114.680 114.554 0.242 0.000 2.665 70 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 70 T C 1.765 176.648 174.700 0.304 0.000 1.035 70 T CA 1.526 63.790 62.100 0.273 0.000 1.151 70 T CB -0.459 68.646 68.868 0.394 0.000 0.862 70 T HN 0.689 nan 8.240 nan 0.000 0.438 71 H N 1.050 120.283 119.070 0.271 0.000 2.319 71 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 71 H C 2.459 177.919 175.328 0.219 0.000 1.092 71 H CA 1.825 58.046 56.048 0.289 0.000 1.302 71 H CB -0.363 29.493 29.762 0.156 0.000 1.373 71 H HN 0.273 nan 8.280 nan 0.000 0.497 72 S N 0.576 116.509 115.700 0.389 0.000 2.348 72 S HA -0.117 4.352 4.470 -0.001 0.000 0.221 72 S C 2.513 177.278 174.600 0.274 0.000 1.033 72 S CA 1.335 59.713 58.200 0.297 0.000 1.010 72 S CB -0.295 63.032 63.200 0.211 0.000 0.891 72 S HN 0.369 nan 8.310 nan 0.000 0.442 73 I N 1.651 122.371 120.570 0.249 0.000 2.194 73 I HA -0.200 3.969 4.170 -0.001 0.000 0.246 73 I C 2.053 178.287 176.117 0.195 0.000 1.093 73 I CA 0.946 62.385 61.300 0.231 0.000 1.355 73 I CB -0.521 37.518 38.000 0.066 0.000 1.046 73 I HN 0.252 nan 8.210 nan 0.000 0.413 74 I N 1.512 122.172 120.570 0.150 0.000 2.163 74 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 74 I C 3.094 179.291 176.117 0.134 0.000 1.085 74 I CA 2.200 63.562 61.300 0.103 0.000 1.347 74 I CB -1.558 36.467 38.000 0.042 0.000 1.044 74 I HN 0.272 nan 8.210 nan 0.000 0.408 75 K N 0.997 121.501 120.400 0.172 0.000 2.025 75 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 75 K C 2.333 179.033 176.600 0.167 0.000 1.049 75 K CA 1.431 57.821 56.287 0.171 0.000 0.933 75 K CB -1.801 30.830 32.500 0.219 0.000 0.714 75 K HN 0.491 nan 8.250 nan 0.000 0.438 76 G N 0.804 109.739 108.800 0.227 0.000 2.450 76 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.220 76 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.220 76 G C 1.770 176.831 174.900 0.269 0.000 1.130 76 G CA 1.122 46.350 45.100 0.213 0.000 0.760 76 G HN 0.526 nan 8.290 nan 0.000 0.557 77 I N 1.018 121.786 120.570 0.330 0.000 2.235 77 I HA -0.018 4.151 4.170 -0.001 0.000 0.241 77 I C 3.382 179.590 176.117 0.151 0.000 1.085 77 I CA 1.431 62.882 61.300 0.252 0.000 1.378 77 I CB -0.362 37.720 38.000 0.137 0.000 1.076 77 I HN 0.270 nan 8.210 nan 0.000 0.415 78 K N 1.117 121.591 120.400 0.123 0.000 2.160 78 K HA -0.250 4.070 4.320 -0.001 0.000 0.206 78 K C 1.450 178.095 176.600 0.074 0.000 1.047 78 K CA 2.216 58.558 56.287 0.092 0.000 0.930 78 K CB -1.135 31.412 32.500 0.079 0.000 0.720 78 K HN 0.713 nan 8.250 nan 0.000 0.450 79 D N -1.577 118.865 120.400 0.069 0.000 2.355 79 D HA -0.017 4.622 4.640 -0.001 0.000 0.206 79 D C 1.832 178.147 176.300 0.025 0.000 1.010 79 D CA 0.391 54.416 54.000 0.042 0.000 0.875 79 D CB -0.074 40.745 40.800 0.032 0.000 0.966 79 D HN 0.483 nan 8.370 nan 0.000 0.512 80 R N 0.447 120.968 120.500 0.033 0.000 2.100 80 R HA -0.020 4.319 4.340 -0.001 0.000 0.220 80 R C 1.433 177.757 176.300 0.040 0.000 1.091 80 R CA 1.769 57.874 56.100 0.008 0.000 0.986 80 R CB 0.097 30.390 30.300 -0.012 0.000 0.888 80 R HN 0.337 nan 8.270 nan 0.000 0.444 81 T N -5.269 109.328 114.554 0.072 0.000 2.954 81 T HA 0.226 4.576 4.350 -0.001 0.000 0.252 81 T C 1.122 175.866 174.700 0.072 0.000 0.983 81 T CA 0.512 62.657 62.100 0.075 0.000 0.941 81 T CB 0.946 69.873 68.868 0.098 0.000 1.141 81 T HN 0.302 nan 8.240 nan 0.000 0.500 82 G N 1.822 110.666 108.800 0.073 0.000 2.147 82 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 82 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 82 G C -0.125 174.823 174.900 0.081 0.000 1.005 82 G CA 0.299 45.438 45.100 0.067 0.000 0.713 82 G HN 0.670 nan 8.290 nan 0.000 0.515 83 L N 0.052 121.337 121.223 0.103 0.000 2.399 83 L HA 0.436 4.775 4.340 -0.001 0.000 0.266 83 L C 1.080 178.033 176.870 0.138 0.000 1.114 83 L CA -0.773 54.144 54.840 0.129 0.000 0.804 83 L CB 1.121 43.275 42.059 0.157 0.000 1.146 83 L HN 0.338 nan 8.230 nan 0.000 0.451 84 E N 2.099 122.398 120.200 0.165 0.000 2.238 84 E HA 0.214 4.564 4.350 -0.001 0.000 0.264 84 E C -0.706 176.027 176.600 0.222 0.000 1.136 84 E CA -0.474 56.033 56.400 0.177 0.000 0.929 84 E CB 0.702 30.529 29.700 0.212 0.000 1.010 84 E HN 0.598 nan 8.360 nan 0.000 0.440 85 A N 4.140 127.046 122.820 0.143 0.000 2.249 85 A HA 0.588 4.907 4.320 -0.001 0.000 0.314 85 A C -0.322 177.280 177.584 0.030 0.000 1.290 85 A CA -0.262 51.849 52.037 0.124 0.000 0.893 85 A CB 1.164 20.217 19.000 0.089 0.000 1.165 85 A HN 0.667 nan 8.150 nan 0.000 0.530 86 A N 5.665 128.488 122.820 0.006 0.000 2.273 86 A HA 0.716 5.035 4.320 -0.001 0.000 0.320 86 A C -2.581 174.933 177.584 -0.117 0.000 1.358 86 A CA -1.689 50.209 52.037 -0.232 0.000 0.910 86 A CB 0.270 18.773 19.000 -0.827 0.000 1.159 86 A HN 0.609 nan 8.150 nan 0.000 0.526 87 P HA 0.148 nan 4.420 nan 0.000 0.278 87 P C -0.592 176.703 177.300 -0.007 0.000 1.238 87 P CA 0.083 63.093 63.100 -0.149 0.000 0.794 87 P CB 0.617 32.043 31.700 -0.457 0.000 0.955 88 H N 1.041 120.084 119.070 -0.046 0.000 2.551 88 H HA 0.437 4.992 4.556 -0.001 0.000 0.358 88 H C -0.361 174.902 175.328 -0.108 0.000 1.151 88 H CA -0.618 55.424 56.048 -0.010 0.000 1.374 88 H CB 1.182 31.024 29.762 0.133 0.000 1.473 88 H HN 0.277 nan 8.280 nan 0.000 0.574 89 L N 2.121 123.315 121.223 -0.049 0.000 2.464 89 L HA 0.251 4.591 4.340 -0.001 0.000 0.266 89 L C -0.277 176.553 176.870 -0.066 0.000 0.965 89 L CA -0.330 54.352 54.840 -0.264 0.000 0.833 89 L CB 2.080 43.991 42.059 -0.246 0.000 1.296 89 L HN 0.813 nan 8.230 nan 0.000 0.405 90 T N -0.353 114.217 114.554 0.027 0.000 2.905 90 T HA 0.421 4.771 4.350 -0.001 0.000 0.283 90 T C 0.375 175.141 174.700 0.109 0.000 1.031 90 T CA -0.467 61.728 62.100 0.158 0.000 1.002 90 T CB 1.312 70.364 68.868 0.307 0.000 1.200 90 T HN 0.626 nan 8.240 nan 0.000 0.560 91 C N 0.935 120.289 119.300 0.089 0.000 2.884 91 C HA 0.454 4.913 4.460 -0.001 0.000 0.287 91 C C 0.436 175.462 174.990 0.060 0.000 1.310 91 C CA -0.749 58.301 59.018 0.053 0.000 1.725 91 C CB -1.807 25.940 27.740 0.013 0.000 2.060 91 C HN 0.611 nan 8.230 nan 0.000 0.618 92 I N 2.045 122.678 120.570 0.104 0.000 2.428 92 I HA 0.144 4.314 4.170 -0.001 0.000 0.289 92 I C 0.938 177.108 176.117 0.088 0.000 1.019 92 I CA 0.529 61.875 61.300 0.077 0.000 1.351 92 I CB -0.051 37.991 38.000 0.069 0.000 1.412 92 I HN 0.324 nan 8.210 nan 0.000 0.513 93 D N 4.405 124.834 120.400 0.048 0.000 2.704 93 D HA -0.205 4.435 4.640 -0.001 0.000 0.232 93 D C -0.559 175.780 176.300 0.066 0.000 1.183 93 D CA 0.952 54.978 54.000 0.044 0.000 0.647 93 D CB -0.246 40.575 40.800 0.034 0.000 1.013 93 D HN 0.794 nan 8.370 nan 0.000 0.415 94 A N 0.174 123.030 122.820 0.059 0.000 2.555 94 A HA 0.585 4.905 4.320 -0.001 0.000 0.297 94 A C 0.078 177.684 177.584 0.037 0.000 1.060 94 A CA -0.067 52.006 52.037 0.060 0.000 0.710 94 A CB 1.448 20.502 19.000 0.091 0.000 1.282 94 A HN 0.276 nan 8.150 nan 0.000 0.399 95 T N 0.131 114.703 114.554 0.029 0.000 2.928 95 T HA 0.625 4.974 4.350 -0.001 0.000 0.284 95 T C -1.997 172.714 174.700 0.018 0.000 1.008 95 T CA -1.805 60.306 62.100 0.019 0.000 1.057 95 T CB 1.310 70.187 68.868 0.015 0.000 1.018 95 T HN 0.184 nan 8.240 nan 0.000 0.493 96 P HA -0.098 nan 4.420 nan 0.000 0.217 96 P C 1.545 178.855 177.300 0.016 0.000 1.151 96 P CA 2.048 65.156 63.100 0.014 0.000 0.849 96 P CB -0.392 31.316 31.700 0.013 0.000 0.787 97 D N -0.186 120.224 120.400 0.016 0.000 2.097 97 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 97 D C 1.819 178.130 176.300 0.019 0.000 0.989 97 D CA 1.431 55.441 54.000 0.016 0.000 0.827 97 D CB -1.095 39.713 40.800 0.014 0.000 0.966 97 D HN 0.341 nan 8.370 nan 0.000 0.456 98 E N -0.015 120.197 120.200 0.020 0.000 2.051 98 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 98 E C 2.492 179.104 176.600 0.021 0.000 0.991 98 E CA 0.727 57.140 56.400 0.022 0.000 0.799 98 E CB -0.196 29.521 29.700 0.030 0.000 0.748 98 E HN 0.517 nan 8.360 nan 0.000 0.449 99 L N 0.750 121.984 121.223 0.019 0.000 2.013 99 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 99 L C 2.643 179.523 176.870 0.017 0.000 1.073 99 L CA 1.482 56.327 54.840 0.010 0.000 0.753 99 L CB -0.541 41.521 42.059 0.004 0.000 0.890 99 L HN 0.096 nan 8.230 nan 0.000 0.432 100 R N -0.696 119.821 120.500 0.027 0.000 2.096 100 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 100 R C 2.269 178.603 176.300 0.057 0.000 1.127 100 R CA 1.786 57.914 56.100 0.047 0.000 0.968 100 R CB -0.764 29.559 30.300 0.039 0.000 0.861 100 R HN 0.403 nan 8.270 nan 0.000 0.440 101 T N 1.696 116.272 114.554 0.037 0.000 2.652 101 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 101 T C 1.978 176.697 174.700 0.032 0.000 1.039 101 T CA 1.370 63.489 62.100 0.033 0.000 1.153 101 T CB -0.209 68.669 68.868 0.017 0.000 0.863 101 T HN 0.154 nan 8.240 nan 0.000 0.428 102 I N 1.501 122.077 120.570 0.010 0.000 2.208 102 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 102 I C 2.964 179.105 176.117 0.041 0.000 1.097 102 I CA 1.095 62.372 61.300 -0.038 0.000 1.363 102 I CB -0.694 37.286 38.000 -0.034 0.000 1.051 102 I HN 0.208 nan 8.210 nan 0.000 0.413 103 A N 1.308 124.190 122.820 0.104 0.000 1.849 103 A HA -0.328 3.991 4.320 -0.001 0.000 0.217 103 A C 2.711 180.551 177.584 0.427 0.000 1.202 103 A CA 3.271 55.422 52.037 0.190 0.000 0.629 103 A CB -1.282 17.801 19.000 0.138 0.000 0.834 103 A HN 0.408 nan 8.150 nan 0.000 0.447 104 R N -1.113 119.574 120.500 0.312 0.000 2.159 104 R HA -0.061 4.278 4.340 -0.001 0.000 0.237 104 R C 2.041 178.509 176.300 0.280 0.000 1.131 104 R CA 2.522 58.798 56.100 0.293 0.000 0.982 104 R CB -2.362 28.026 30.300 0.146 0.000 0.868 104 R HN 0.900 nan 8.270 nan 0.000 0.453 105 D N -1.363 119.144 120.400 0.178 0.000 2.264 105 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 105 D C 1.772 178.180 176.300 0.179 0.000 0.966 105 D CA 1.211 55.277 54.000 0.109 0.000 0.864 105 D CB -0.280 40.504 40.800 -0.027 0.000 0.933 105 D HN 0.687 nan 8.370 nan 0.000 0.499 106 Y N -1.771 118.699 120.300 0.283 0.000 2.301 106 Y HA 0.104 4.653 4.550 -0.001 0.000 0.295 106 Y C 2.343 178.422 175.900 0.298 0.000 1.126 106 Y CA -0.057 58.181 58.100 0.229 0.000 1.154 106 Y CB -0.459 38.095 38.460 0.156 0.000 1.075 106 Y HN 0.392 nan 8.280 nan 0.000 0.534 107 W N 1.881 123.449 121.300 0.446 0.000 2.325 107 W HA -0.233 4.427 4.660 -0.001 0.000 0.299 107 W C 0.697 177.306 176.519 0.150 0.000 1.215 107 W CA 1.884 59.385 57.345 0.261 0.000 1.244 107 W CB -0.383 29.155 29.460 0.130 0.000 1.140 107 W HN 0.131 nan 8.180 nan 0.000 0.523 108 N N 0.828 119.783 118.700 0.425 0.000 2.449 108 N HA -0.086 4.654 4.740 -0.001 0.000 0.191 108 N C 0.021 175.640 175.510 0.181 0.000 1.161 108 N CA 0.711 53.928 53.050 0.278 0.000 0.863 108 N CB -0.315 38.313 38.487 0.235 0.000 0.980 108 N HN 0.251 nan 8.380 nan 0.000 0.458 109 N N -0.725 118.085 118.700 0.184 0.000 2.177 109 N HA 0.174 4.913 4.740 -0.001 0.000 0.218 109 N C 0.987 176.550 175.510 0.089 0.000 1.182 109 N CA 0.351 53.496 53.050 0.158 0.000 0.882 109 N CB 1.057 39.685 38.487 0.236 0.000 1.052 109 N HN 0.168 nan 8.380 nan 0.000 0.519 110 G N 0.222 109.028 108.800 0.010 0.000 2.175 110 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 110 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 110 G C -0.239 174.607 174.900 -0.091 0.000 0.982 110 G CA -0.294 44.766 45.100 -0.068 0.000 0.641 110 G HN 0.180 nan 8.290 nan 0.000 0.527 111 I N 1.234 121.793 120.570 -0.019 0.000 2.308 111 I HA 0.608 4.777 4.170 -0.001 0.000 0.293 111 I C 1.354 177.466 176.117 -0.009 0.000 1.078 111 I CA 0.908 62.202 61.300 -0.011 0.000 1.292 111 I CB 1.061 39.065 38.000 0.007 0.000 1.423 111 I HN 0.313 nan 8.210 nan 0.000 0.493 112 R N 4.502 124.949 120.500 -0.090 0.000 2.476 112 R HA 0.229 4.568 4.340 -0.001 0.000 0.276 112 R C 0.240 176.639 176.300 0.165 0.000 0.941 112 R CA 0.031 56.063 56.100 -0.113 0.000 1.088 112 R CB -0.663 29.329 30.300 -0.514 0.000 1.216 112 R HN 0.758 nan 8.270 nan 0.000 0.533 113 H N -0.434 118.628 119.070 -0.013 0.000 2.589 113 H HA 0.722 5.277 4.556 -0.001 0.000 0.335 113 H C -1.338 173.921 175.328 -0.116 0.000 1.019 113 H CA -0.718 55.285 56.048 -0.074 0.000 1.213 113 H CB 1.101 30.753 29.762 -0.183 0.000 1.472 113 H HN 0.184 nan 8.280 nan 0.000 0.508 114 I N 5.198 125.818 120.570 0.083 0.000 2.686 114 I HA 0.148 4.317 4.170 -0.001 0.000 0.295 114 I C -0.646 175.393 176.117 -0.130 0.000 1.114 114 I CA -1.166 60.035 61.300 -0.164 0.000 1.038 114 I CB 2.552 40.391 38.000 -0.269 0.000 1.238 114 I HN 0.341 nan 8.210 nan 0.000 0.420 115 V N 4.931 124.724 119.914 -0.201 0.000 2.320 115 V HA 0.376 4.495 4.120 -0.001 0.000 0.265 115 V C 0.634 176.615 176.094 -0.189 0.000 1.048 115 V CA -0.555 61.607 62.300 -0.230 0.000 0.865 115 V CB 0.847 32.382 31.823 -0.480 0.000 1.043 115 V HN 0.788 nan 8.190 nan 0.000 0.474 116 A N 7.295 130.046 122.820 -0.113 0.000 2.404 116 A HA 0.742 5.061 4.320 -0.001 0.000 0.273 116 A C -0.452 177.110 177.584 -0.037 0.000 1.144 116 A CA 0.025 52.019 52.037 -0.072 0.000 0.806 116 A CB -0.058 18.918 19.000 -0.041 0.000 1.080 116 A HN 0.795 nan 8.150 nan 0.000 0.509 117 L N 2.051 123.268 121.223 -0.010 0.000 2.393 117 L HA 0.525 4.864 4.340 -0.001 0.000 0.260 117 L C 1.466 178.377 176.870 0.069 0.000 1.002 117 L CA -0.879 53.987 54.840 0.045 0.000 0.818 117 L CB 1.728 43.819 42.059 0.054 0.000 1.369 117 L HN 0.880 nan 8.230 nan 0.000 0.412 118 R N 1.523 122.076 120.500 0.088 0.000 2.055 118 R HA 0.232 4.571 4.340 -0.001 0.000 0.228 118 R C 0.477 176.821 176.300 0.073 0.000 1.143 118 R CA 1.302 57.442 56.100 0.066 0.000 0.945 118 R CB 0.121 30.455 30.300 0.058 0.000 0.841 118 R HN 0.960 nan 8.270 nan 0.000 0.429 119 G N 0.570 109.427 108.800 0.095 0.000 2.525 119 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.685 119 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.685 119 G C -1.729 173.210 174.900 0.065 0.000 1.290 119 G CA -0.216 44.941 45.100 0.095 0.000 0.915 119 G HN 0.384 nan 8.290 nan 0.000 0.548 120 D N -0.792 119.637 120.400 0.048 0.000 2.547 120 D HA 0.776 5.415 4.640 -0.001 0.000 0.231 120 D C -0.072 176.234 176.300 0.010 0.000 1.099 120 D CA -0.300 53.718 54.000 0.029 0.000 0.901 120 D CB 1.906 42.723 40.800 0.028 0.000 1.478 120 D HN 0.483 nan 8.370 nan 0.000 0.471 121 L N 1.442 122.666 121.223 0.002 0.000 2.341 121 L HA 0.541 4.880 4.340 -0.001 0.000 0.267 121 L C -1.553 175.313 176.870 -0.006 0.000 1.009 121 L CA -1.406 53.431 54.840 -0.006 0.000 0.819 121 L CB 1.505 43.557 42.059 -0.011 0.000 1.323 121 L HN 0.345 nan 8.230 nan 0.000 0.425 130 M N 0.896 120.341 119.600 -0.259 0.000 2.336 130 M HA 0.760 5.240 4.480 -0.001 0.000 0.342 130 M C -1.147 174.989 176.300 -0.272 0.000 1.128 130 M CA -0.818 54.364 55.300 -0.196 0.000 1.016 130 M CB 1.134 33.693 32.600 -0.069 0.000 1.665 130 M HN 0.228 nan 8.290 nan 0.000 0.445 131 Y N 1.948 122.242 120.300 -0.011 0.000 2.354 131 Y HA 0.472 5.021 4.550 -0.001 0.000 0.322 131 Y C 1.297 177.193 175.900 -0.007 0.000 1.253 131 Y CA 0.063 58.152 58.100 -0.018 0.000 1.272 131 Y CB 1.172 39.613 38.460 -0.031 0.000 1.255 131 Y HN 0.879 nan 8.280 nan 0.000 0.500 132 A N 0.565 123.491 122.820 0.177 0.000 1.917 132 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 132 A C 2.265 179.900 177.584 0.084 0.000 1.182 132 A CA 2.499 54.597 52.037 0.102 0.000 0.633 132 A CB -1.407 17.653 19.000 0.099 0.000 0.819 132 A HN 0.859 nan 8.150 nan 0.000 0.448 133 S N 0.828 116.584 115.700 0.094 0.000 2.374 133 S HA -0.281 4.188 4.470 -0.001 0.000 0.227 133 S C 1.345 175.979 174.600 0.057 0.000 1.037 133 S CA 1.906 60.140 58.200 0.058 0.000 1.024 133 S CB -0.937 62.283 63.200 0.033 0.000 0.861 133 S HN 0.631 nan 8.310 nan 0.000 0.456 134 D N 1.577 122.025 120.400 0.080 0.000 2.144 134 D HA 0.002 4.641 4.640 -0.001 0.000 0.200 134 D C 1.815 178.139 176.300 0.041 0.000 0.978 134 D CA 0.903 54.940 54.000 0.061 0.000 0.833 134 D CB -0.341 40.502 40.800 0.072 0.000 0.961 134 D HN 0.352 nan 8.370 nan 0.000 0.470 135 L N 0.429 121.675 121.223 0.038 0.000 2.141 135 L HA -0.066 4.273 4.340 -0.001 0.000 0.209 135 L C 1.837 178.715 176.870 0.013 0.000 1.094 135 L CA 1.195 56.044 54.840 0.016 0.000 0.763 135 L CB -0.245 41.817 42.059 0.006 0.000 0.908 135 L HN -0.055 nan 8.230 nan 0.000 0.437 136 V N -0.578 119.350 119.914 0.023 0.000 2.261 136 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 136 V C 2.457 178.575 176.094 0.040 0.000 1.047 136 V CA 2.303 64.620 62.300 0.028 0.000 1.015 136 V CB -1.275 30.566 31.823 0.029 0.000 0.642 136 V HN 0.517 nan 8.190 nan 0.000 0.446 137 T N 0.532 115.108 114.554 0.036 0.000 2.759 137 T HA -0.190 4.159 4.350 -0.001 0.000 0.269 137 T C 1.861 176.586 174.700 0.041 0.000 1.042 137 T CA 1.771 63.892 62.100 0.036 0.000 1.140 137 T CB -0.342 68.543 68.868 0.028 0.000 0.864 137 T HN 0.277 nan 8.240 nan 0.000 0.455 138 L N 1.059 122.305 121.223 0.037 0.000 1.994 138 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 138 L C 2.190 179.099 176.870 0.066 0.000 1.071 138 L CA 1.632 56.495 54.840 0.039 0.000 0.745 138 L CB -0.708 41.365 42.059 0.024 0.000 0.892 138 L HN 0.231 nan 8.230 nan 0.000 0.431 139 L N -0.220 121.042 121.223 0.066 0.000 2.127 139 L HA -0.242 4.098 4.340 -0.001 0.000 0.211 139 L C 2.894 179.933 176.870 0.281 0.000 1.089 139 L CA 1.753 56.680 54.840 0.145 0.000 0.757 139 L CB -1.076 40.997 42.059 0.023 0.000 0.899 139 L HN 0.393 nan 8.230 nan 0.000 0.434 140 K N 0.160 120.654 120.400 0.157 0.000 2.228 140 K HA -0.144 4.175 4.320 -0.001 0.000 0.202 140 K C 1.887 178.521 176.600 0.057 0.000 1.051 140 K CA 1.306 57.659 56.287 0.110 0.000 0.960 140 K CB -0.479 32.063 32.500 0.070 0.000 0.743 140 K HN 0.508 nan 8.250 nan 0.000 0.458 141 E N 0.157 120.389 120.200 0.054 0.000 2.158 141 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 141 E C 1.686 178.296 176.600 0.017 0.000 0.982 141 E CA 1.040 57.454 56.400 0.024 0.000 0.823 141 E CB 0.156 29.871 29.700 0.024 0.000 0.766 141 E HN 0.268 nan 8.360 nan 0.000 0.468 142 V N 0.465 120.416 119.914 0.061 0.000 2.951 142 V HA 0.152 4.272 4.120 -0.001 0.000 0.255 142 V C 0.962 177.051 176.094 -0.008 0.000 1.088 142 V CA 0.944 63.282 62.300 0.062 0.000 1.109 142 V CB 0.047 31.956 31.823 0.143 0.000 0.724 142 V HN 0.456 nan 8.190 nan 0.000 0.471 143 A N -0.039 122.768 122.820 -0.022 0.000 4.999 143 A HA 0.507 4.827 4.320 -0.001 0.000 0.234 143 A C -1.541 175.884 177.584 -0.264 0.000 0.948 143 A CA 0.265 52.086 52.037 -0.359 0.000 0.605 143 A CB 0.357 18.844 19.000 -0.855 0.000 1.908 143 A HN 0.163 nan 8.150 nan 0.000 0.935 144 D N -0.257 119.853 120.400 -0.482 0.000 2.621 144 D HA 0.598 5.237 4.640 -0.001 0.000 0.274 144 D C -1.301 175.080 176.300 0.134 0.000 1.215 144 D CA -0.027 53.919 54.000 -0.090 0.000 0.810 144 D CB -0.148 40.613 40.800 -0.065 0.000 1.248 144 D HN 0.255 nan 8.370 nan 0.000 0.517 145 F N 0.277 120.399 119.950 0.287 0.000 2.370 145 F HA 0.366 4.892 4.527 -0.001 0.000 0.319 145 F C 0.974 176.833 175.800 0.098 0.000 1.129 145 F CA -0.804 57.358 58.000 0.270 0.000 1.109 145 F CB 0.664 39.796 39.000 0.220 0.000 1.262 145 F HN 0.012 nan 8.300 nan 0.000 0.534 146 D N 2.198 122.730 120.400 0.220 0.000 2.422 146 D HA 0.244 4.884 4.640 -0.001 0.000 0.227 146 D C 0.000 176.340 176.300 0.066 0.000 1.190 146 D CA 0.202 54.202 54.000 0.001 0.000 0.905 146 D CB 0.080 40.710 40.800 -0.282 0.000 1.034 146 D HN 0.231 nan 8.370 nan 0.000 0.507 147 I N 1.388 122.000 120.570 0.069 0.000 2.416 147 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 147 I C 0.516 176.641 176.117 0.014 0.000 1.051 147 I CA 0.004 61.337 61.300 0.056 0.000 1.375 147 I CB 0.699 38.730 38.000 0.051 0.000 1.407 147 I HN 0.005 nan 8.210 nan 0.000 0.516 148 S N 5.845 121.556 115.700 0.018 0.000 2.478 148 S HA 0.603 5.072 4.470 -0.001 0.000 0.312 148 S C -0.150 174.424 174.600 -0.042 0.000 1.094 148 S CA -0.717 57.478 58.200 -0.009 0.000 1.081 148 S CB 1.753 64.964 63.200 0.018 0.000 1.007 148 S HN 0.468 nan 8.310 nan 0.000 0.475 149 V N 0.500 120.398 119.914 -0.026 0.000 3.166 149 V HA 1.031 5.150 4.120 -0.001 0.000 0.317 149 V C 0.023 176.106 176.094 -0.018 0.000 1.136 149 V CA -1.357 60.936 62.300 -0.013 0.000 1.035 149 V CB 1.182 33.019 31.823 0.022 0.000 1.110 149 V HN 0.859 nan 8.190 nan 0.000 0.450 150 A N 0.511 123.336 122.820 0.009 0.000 2.306 150 A HA 0.954 5.274 4.320 -0.001 0.000 0.314 150 A C 0.104 177.633 177.584 -0.093 0.000 1.164 150 A CA -0.056 51.934 52.037 -0.078 0.000 0.822 150 A CB 0.782 19.750 19.000 -0.053 0.000 1.130 150 A HN 2.192 nan 8.150 nan 0.000 0.496 151 A N 0.938 123.583 122.820 -0.291 0.000 2.401 151 A HA 0.753 5.072 4.320 -0.001 0.000 0.310 151 A C -1.648 175.593 177.584 -0.573 0.000 1.075 151 A CA -0.433 51.524 52.037 -0.132 0.000 0.746 151 A CB 0.885 19.964 19.000 0.131 0.000 1.277 151 A HN 0.814 nan 8.150 nan 0.000 0.425 152 Y N 1.594 121.777 120.300 -0.196 0.000 2.526 152 Y HA 0.370 4.919 4.550 -0.001 0.000 0.328 152 Y C -2.134 173.265 175.900 -0.835 0.000 0.995 152 Y CA -2.022 55.866 58.100 -0.354 0.000 1.304 152 Y CB 1.573 39.940 38.460 -0.156 0.000 1.096 152 Y HN 0.514 nan 8.280 nan 0.000 0.499 153 P HA -0.157 nan 4.420 nan 0.000 0.218 153 P C 0.179 177.158 177.300 -0.535 0.000 1.148 153 P CA 1.597 63.962 63.100 -1.226 0.000 0.822 153 P CB 0.384 31.692 31.700 -0.655 0.000 0.784 154 E N -0.330 119.696 120.200 -0.290 0.000 2.499 154 E HA 0.244 4.594 4.350 -0.001 0.000 0.207 154 E C -0.549 176.002 176.600 -0.081 0.000 1.034 154 E CA -0.460 55.861 56.400 -0.131 0.000 1.098 154 E CB 0.064 29.717 29.700 -0.079 0.000 1.148 154 E HN -0.052 nan 8.360 nan 0.000 0.447 155 V N -0.626 119.239 119.914 -0.081 0.000 3.688 155 V HA -0.244 3.876 4.120 -0.001 0.000 0.524 155 V C -0.146 175.925 176.094 -0.039 0.000 0.682 155 V CA 0.180 62.468 62.300 -0.021 0.000 2.081 155 V CB -0.564 31.254 31.823 -0.009 0.000 2.490 155 V HN 0.575 nan 8.190 nan 0.000 0.515 156 H N 7.495 126.424 119.070 -0.234 0.000 2.815 156 H HA 0.316 4.872 4.556 -0.001 0.000 0.350 156 H C -1.591 173.592 175.328 -0.241 0.000 1.080 156 H CA -0.569 55.203 56.048 -0.460 0.000 1.433 156 H CB 1.610 30.879 29.762 -0.822 0.000 1.432 156 H HN 0.598 nan 8.280 nan 0.000 0.592 157 P HA -0.146 nan 4.420 nan 0.000 0.215 157 P C 0.676 178.048 177.300 0.121 0.000 1.157 157 P CA 1.685 64.764 63.100 -0.035 0.000 0.874 157 P CB 0.215 31.827 31.700 -0.147 0.000 0.790 158 E N -0.788 119.617 120.200 0.341 0.000 2.511 158 E HA 0.133 4.482 4.350 -0.001 0.000 0.196 158 E C 0.543 177.144 176.600 0.002 0.000 1.066 158 E CA -0.340 56.130 56.400 0.115 0.000 0.871 158 E CB -0.192 29.543 29.700 0.059 0.000 0.863 158 E HN 0.195 nan 8.360 nan 0.000 0.520 159 A N 1.133 123.957 122.820 0.008 0.000 2.401 159 A HA 0.366 4.686 4.320 -0.001 0.000 0.259 159 A C 1.466 179.036 177.584 -0.023 0.000 1.103 159 A CA 0.335 52.343 52.037 -0.049 0.000 0.789 159 A CB 0.570 19.545 19.000 -0.042 0.000 1.035 159 A HN 0.218 nan 8.150 nan 0.000 0.491 160 K N 1.354 121.733 120.400 -0.035 0.000 2.026 160 K HA 0.101 4.420 4.320 -0.001 0.000 0.208 160 K C 1.052 177.644 176.600 -0.013 0.000 1.048 160 K CA 2.151 58.424 56.287 -0.022 0.000 0.929 160 K CB -0.802 31.680 32.500 -0.030 0.000 0.713 160 K HN 1.949 nan 8.250 nan 0.000 0.439 161 S N -4.351 111.342 115.700 -0.013 0.000 2.625 161 S HA 0.656 5.125 4.470 -0.001 0.000 0.271 161 S C 1.195 175.799 174.600 0.007 0.000 1.161 161 S CA -0.078 58.121 58.200 -0.002 0.000 0.820 161 S CB 1.302 64.501 63.200 -0.003 0.000 1.137 161 S HN 0.809 nan 8.310 nan 0.000 0.470 162 A N 0.991 123.822 122.820 0.019 0.000 1.873 162 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 162 A C 2.132 179.747 177.584 0.052 0.000 1.193 162 A CA 1.874 53.937 52.037 0.043 0.000 0.629 162 A CB -1.232 17.797 19.000 0.049 0.000 0.826 162 A HN 0.765 nan 8.150 nan 0.000 0.447 163 Q N -0.763 119.055 119.800 0.029 0.000 2.135 163 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 163 Q C 2.449 178.453 176.000 0.007 0.000 0.981 163 Q CA 1.635 57.448 55.803 0.017 0.000 0.856 163 Q CB -0.654 28.085 28.738 0.002 0.000 0.902 163 Q HN 0.675 nan 8.270 nan 0.000 0.425 164 A N 1.001 123.819 122.820 -0.004 0.000 1.877 164 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 164 A C 1.939 179.508 177.584 -0.025 0.000 1.186 164 A CA 1.875 53.897 52.037 -0.026 0.000 0.620 164 A CB -0.592 18.386 19.000 -0.037 0.000 0.822 164 A HN 0.314 nan 8.150 nan 0.000 0.443 165 D N -0.616 119.783 120.400 -0.002 0.000 2.117 165 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 165 D C 1.802 178.148 176.300 0.077 0.000 0.987 165 D CA 1.186 55.196 54.000 0.016 0.000 0.829 165 D CB -0.241 40.581 40.800 0.037 0.000 0.961 165 D HN 0.237 nan 8.370 nan 0.000 0.460 166 L N 0.458 121.743 121.223 0.103 0.000 2.017 166 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 166 L C 2.244 179.138 176.870 0.040 0.000 1.073 166 L CA 1.524 56.434 54.840 0.116 0.000 0.745 166 L CB -0.757 41.351 42.059 0.081 0.000 0.894 166 L HN 0.119 nan 8.230 nan 0.000 0.432 167 L N -0.162 121.065 121.223 0.006 0.000 2.127 167 L HA -0.235 4.105 4.340 -0.001 0.000 0.211 167 L C 2.332 179.189 176.870 -0.023 0.000 1.089 167 L CA 1.527 56.356 54.840 -0.019 0.000 0.757 167 L CB -0.834 41.206 42.059 -0.031 0.000 0.899 167 L HN 0.488 nan 8.230 nan 0.000 0.434 168 N N 0.586 119.272 118.700 -0.023 0.000 2.188 168 N HA -0.213 4.526 4.740 -0.001 0.000 0.184 168 N C 1.763 177.275 175.510 0.003 0.000 1.018 168 N CA 1.032 54.059 53.050 -0.038 0.000 0.858 168 N CB -0.107 38.339 38.487 -0.068 0.000 0.989 168 N HN 0.157 nan 8.380 nan 0.000 0.426 169 L N 1.298 122.549 121.223 0.047 0.000 2.017 169 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 169 L C 2.215 179.099 176.870 0.022 0.000 1.073 169 L CA 1.887 56.767 54.840 0.067 0.000 0.745 169 L CB -0.963 41.167 42.059 0.119 0.000 0.894 169 L HN 0.209 nan 8.230 nan 0.000 0.432 170 K N -0.682 119.718 120.400 0.000 0.000 2.103 170 K HA -0.258 4.061 4.320 -0.001 0.000 0.207 170 K C 2.436 179.027 176.600 -0.015 0.000 1.048 170 K CA 1.634 57.910 56.287 -0.019 0.000 0.930 170 K CB -0.222 32.259 32.500 -0.032 0.000 0.716 170 K HN 0.321 nan 8.250 nan 0.000 0.444 171 R N 0.719 121.210 120.500 -0.016 0.000 2.081 171 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 171 R C 1.862 178.158 176.300 -0.006 0.000 1.131 171 R CA 1.680 57.769 56.100 -0.019 0.000 0.960 171 R CB 0.072 30.350 30.300 -0.035 0.000 0.856 171 R HN 0.154 nan 8.270 nan 0.000 0.436 172 K N -0.353 120.050 120.400 0.005 0.000 2.155 172 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 172 K C 1.995 178.602 176.600 0.012 0.000 1.052 172 K CA 1.107 57.404 56.287 0.016 0.000 0.948 172 K CB 0.142 32.662 32.500 0.033 0.000 0.728 172 K HN 0.049 nan 8.250 nan 0.000 0.448 173 V N 2.156 122.073 119.914 0.005 0.000 2.323 173 V HA -0.217 3.903 4.120 -0.001 0.000 0.244 173 V C 1.527 177.619 176.094 -0.004 0.000 1.041 173 V CA 1.879 64.178 62.300 -0.002 0.000 1.025 173 V CB -0.420 31.396 31.823 -0.012 0.000 0.656 173 V HN 0.232 nan 8.190 nan 0.000 0.451 174 D N 0.805 121.201 120.400 -0.008 0.000 2.182 174 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 174 D C 2.086 178.385 176.300 -0.001 0.000 0.986 174 D CA 1.547 55.542 54.000 -0.008 0.000 0.847 174 D CB -0.331 40.461 40.800 -0.012 0.000 0.942 174 D HN 0.459 nan 8.370 nan 0.000 0.467 175 A N -0.400 122.422 122.820 0.004 0.000 2.172 175 A HA 0.277 4.596 4.320 -0.001 0.000 0.216 175 A C 1.795 179.390 177.584 0.018 0.000 1.154 175 A CA 1.567 53.611 52.037 0.011 0.000 0.701 175 A CB -0.117 18.892 19.000 0.016 0.000 0.789 175 A HN 0.322 nan 8.150 nan 0.000 0.465 176 G N -2.871 105.937 108.800 0.014 0.000 2.173 176 G HA2 0.247 4.206 3.960 -0.001 0.000 0.142 176 G HA3 0.247 4.206 3.960 -0.001 0.000 0.142 176 G C 0.224 175.136 174.900 0.020 0.000 1.019 176 G CA -0.044 45.068 45.100 0.020 0.000 0.699 176 G HN 1.403 nan 8.290 nan 0.000 0.495 177 A N 0.412 123.239 122.820 0.012 0.000 2.491 177 A HA 0.542 4.861 4.320 -0.001 0.000 0.261 177 A C 1.345 178.922 177.584 -0.011 0.000 1.101 177 A CA 0.855 52.895 52.037 0.005 0.000 0.772 177 A CB 0.213 19.216 19.000 0.005 0.000 1.043 177 A HN 0.266 nan 8.150 nan 0.000 0.501 178 N N 1.275 119.961 118.700 -0.024 0.000 2.142 178 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 178 N C 0.573 176.048 175.510 -0.058 0.000 1.023 178 N CA 1.509 54.525 53.050 -0.056 0.000 0.852 178 N CB -0.045 38.376 38.487 -0.109 0.000 0.998 178 N HN 0.875 nan 8.380 nan 0.000 0.424 179 R N -2.154 118.317 120.500 -0.049 0.000 2.712 179 R HA 0.709 5.049 4.340 -0.001 0.000 0.272 179 R C -1.702 174.588 176.300 -0.016 0.000 1.032 179 R CA -0.953 55.127 56.100 -0.034 0.000 0.874 179 R CB 0.994 31.270 30.300 -0.041 0.000 1.256 179 R HN -0.086 nan 8.270 nan 0.000 0.468 180 A N 1.980 124.799 122.820 -0.001 0.000 2.337 180 A HA 0.754 5.073 4.320 -0.001 0.000 0.329 180 A C -0.545 177.046 177.584 0.012 0.000 1.146 180 A CA -0.955 51.089 52.037 0.011 0.000 0.800 180 A CB 0.863 19.887 19.000 0.041 0.000 1.220 180 A HN 0.616 nan 8.150 nan 0.000 0.472 181 I N 2.277 122.838 120.570 -0.014 0.000 2.418 181 I HA 0.287 4.456 4.170 -0.001 0.000 0.287 181 I C 0.739 176.852 176.117 -0.006 0.000 1.008 181 I CA -0.496 60.791 61.300 -0.021 0.000 1.104 181 I CB 2.193 40.123 38.000 -0.117 0.000 1.264 181 I HN 0.818 nan 8.210 nan 0.000 0.438 182 T N 1.942 116.535 114.554 0.064 0.000 2.860 182 T HA 0.220 4.570 4.350 -0.001 0.000 0.299 182 T C -0.081 174.651 174.700 0.053 0.000 1.045 182 T CA -0.501 61.618 62.100 0.033 0.000 1.071 182 T CB 1.516 70.509 68.868 0.208 0.000 0.985 182 T HN 0.518 nan 8.240 nan 0.000 0.537 183 Q N 1.114 120.827 119.800 -0.145 0.000 2.394 183 Q HA 0.389 4.728 4.340 -0.001 0.000 0.248 183 Q C -0.218 175.790 176.000 0.015 0.000 0.992 183 Q CA -0.727 54.985 55.803 -0.151 0.000 0.888 183 Q CB 0.057 28.587 28.738 -0.346 0.000 1.257 183 Q HN 0.662 nan 8.270 nan 0.000 0.462 184 F N 1.982 121.974 119.950 0.070 0.000 2.539 184 F HA 0.474 5.001 4.527 -0.001 0.000 0.340 184 F C -0.423 175.263 175.800 -0.190 0.000 1.185 184 F CA -0.869 57.080 58.000 -0.085 0.000 1.333 184 F CB 0.071 38.968 39.000 -0.172 0.000 1.152 184 F HN 0.406 nan 8.300 nan 0.000 0.602 185 F N -1.028 118.765 119.950 -0.261 0.000 2.686 185 F HA 0.657 5.183 4.527 -0.001 0.000 0.311 185 F C -1.283 174.200 175.800 -0.528 0.000 1.128 185 F CA -1.859 55.915 58.000 -0.376 0.000 0.946 185 F CB 0.867 39.792 39.000 -0.126 0.000 1.336 185 F HN 0.416 nan 8.300 nan 0.000 0.457 186 F N -0.838 119.371 119.950 0.432 0.000 2.817 186 F HA 0.253 4.780 4.527 -0.001 0.000 0.333 186 F C 0.085 176.198 175.800 0.521 0.000 1.085 186 F CA -0.323 57.900 58.000 0.372 0.000 1.170 186 F CB 0.698 39.843 39.000 0.243 0.000 1.066 186 F HN 0.494 nan 8.300 nan 0.000 0.564 187 D N 0.794 121.575 120.400 0.635 0.000 2.485 187 D HA 0.259 4.898 4.640 -0.001 0.000 0.221 187 D C 1.127 177.699 176.300 0.453 0.000 1.112 187 D CA 0.039 54.345 54.000 0.510 0.000 0.911 187 D CB 1.063 42.076 40.800 0.356 0.000 1.019 187 D HN -0.075 nan 8.370 nan 0.000 0.516 188 V N 3.336 123.535 119.914 0.473 0.000 2.380 188 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 188 V C 2.681 178.920 176.094 0.243 0.000 1.063 188 V CA 2.586 65.131 62.300 0.407 0.000 1.055 188 V CB -1.334 30.690 31.823 0.336 0.000 0.657 188 V HN 0.724 nan 8.190 nan 0.000 0.455 189 E N -0.230 120.087 120.200 0.195 0.000 2.058 189 E HA -0.331 4.018 4.350 -0.001 0.000 0.194 189 E C 2.426 179.072 176.600 0.076 0.000 0.997 189 E CA 1.903 58.377 56.400 0.125 0.000 0.801 189 E CB -1.106 28.664 29.700 0.116 0.000 0.746 189 E HN 0.618 nan 8.360 nan 0.000 0.450 190 S N -1.077 114.667 115.700 0.074 0.000 2.365 190 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 190 S C 2.004 176.551 174.600 -0.088 0.000 1.039 190 S CA 1.953 60.155 58.200 0.003 0.000 1.033 190 S CB -0.611 62.593 63.200 0.007 0.000 0.887 190 S HN 0.732 nan 8.310 nan 0.000 0.447 191 Y N 1.826 121.907 120.300 -0.365 0.000 2.114 191 Y HA -0.082 4.467 4.550 -0.001 0.000 0.284 191 Y C 2.001 177.823 175.900 -0.129 0.000 1.143 191 Y CA 1.934 59.742 58.100 -0.486 0.000 1.135 191 Y CB -0.652 37.186 38.460 -1.037 0.000 0.980 191 Y HN 0.266 nan 8.280 nan 0.000 0.499 192 L N 0.055 121.211 121.223 -0.113 0.000 1.990 192 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 192 L C 2.712 179.479 176.870 -0.172 0.000 1.072 192 L CA 1.967 56.729 54.840 -0.130 0.000 0.755 192 L CB -0.617 41.479 42.059 0.061 0.000 0.889 192 L HN 0.165 nan 8.230 nan 0.000 0.432 193 R N -1.102 119.349 120.500 -0.081 0.000 2.120 193 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 193 R C 2.245 178.499 176.300 -0.077 0.000 1.123 193 R CA 1.461 57.526 56.100 -0.059 0.000 0.975 193 R CB -0.344 29.952 30.300 -0.007 0.000 0.866 193 R HN 0.227 nan 8.270 nan 0.000 0.446 194 F N 1.490 121.292 119.950 -0.247 0.000 2.113 194 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 194 F C 2.431 178.059 175.800 -0.287 0.000 1.103 194 F CA 1.393 59.246 58.000 -0.245 0.000 1.248 194 F CB -0.205 38.630 39.000 -0.274 0.000 0.999 194 F HN -0.217 nan 8.300 nan 0.000 0.475 195 R N 0.194 120.378 120.500 -0.527 0.000 2.127 195 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 195 R C 1.746 177.805 176.300 -0.402 0.000 1.134 195 R CA 1.991 57.751 56.100 -0.566 0.000 0.975 195 R CB -0.486 29.462 30.300 -0.587 0.000 0.865 195 R HN 0.276 nan 8.270 nan 0.000 0.447 196 D N -0.126 120.094 120.400 -0.300 0.000 2.103 196 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 196 D C 1.941 178.109 176.300 -0.220 0.000 0.978 196 D CA 1.015 54.892 54.000 -0.204 0.000 0.829 196 D CB -0.129 40.590 40.800 -0.134 0.000 0.981 196 D HN 0.128 nan 8.370 nan 0.000 0.464 197 R N -0.037 120.311 120.500 -0.254 0.000 2.105 197 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 197 R C 2.373 178.495 176.300 -0.297 0.000 1.135 197 R CA 1.103 57.063 56.100 -0.232 0.000 0.967 197 R CB -0.411 29.770 30.300 -0.198 0.000 0.861 197 R HN 0.209 nan 8.270 nan 0.000 0.442 198 C N -1.427 117.593 119.300 -0.467 0.000 2.455 198 C HA -0.094 4.365 4.460 -0.001 0.000 0.281 198 C C 2.536 177.379 174.990 -0.244 0.000 1.237 198 C CA 0.890 59.657 59.018 -0.417 0.000 1.726 198 C CB -0.985 26.429 27.740 -0.544 0.000 2.068 198 C HN 0.431 nan 8.230 nan 0.000 0.466 199 V N 0.763 120.546 119.914 -0.217 0.000 2.469 199 V HA -0.190 3.929 4.120 -0.001 0.000 0.251 199 V C 2.532 178.555 176.094 -0.119 0.000 1.064 199 V CA 2.602 64.815 62.300 -0.145 0.000 1.066 199 V CB -0.576 31.172 31.823 -0.125 0.000 0.667 199 V HN 0.659 nan 8.190 nan 0.000 0.461 200 S N -0.907 114.716 115.700 -0.128 0.000 2.555 200 S HA 0.092 4.561 4.470 -0.001 0.000 0.230 200 S C 1.677 176.223 174.600 -0.090 0.000 0.978 200 S CA 1.067 59.208 58.200 -0.098 0.000 0.934 200 S CB -0.205 62.938 63.200 -0.096 0.000 0.766 200 S HN 0.826 nan 8.310 nan 0.000 0.533 201 A N -0.615 122.140 122.820 -0.108 0.000 2.252 201 A HA 0.598 4.918 4.320 -0.001 0.000 0.213 201 A C 1.556 179.094 177.584 -0.076 0.000 1.188 201 A CA 0.676 52.659 52.037 -0.090 0.000 0.863 201 A CB -0.313 18.623 19.000 -0.106 0.000 0.893 201 A HN 1.169 nan 8.150 nan 0.000 0.495 202 G N -0.615 108.137 108.800 -0.080 0.000 2.184 202 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.206 202 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.206 202 G C 0.127 174.987 174.900 -0.066 0.000 0.995 202 G CA -0.050 45.011 45.100 -0.065 0.000 0.651 202 G HN 0.395 nan 8.290 nan 0.000 0.511 203 I N 2.824 123.343 120.570 -0.084 0.000 2.517 203 I HA 0.174 4.344 4.170 -0.001 0.000 0.285 203 I C 0.923 176.994 176.117 -0.076 0.000 1.106 203 I CA 0.517 61.770 61.300 -0.079 0.000 1.402 203 I CB 0.717 38.657 38.000 -0.100 0.000 1.399 203 I HN 0.320 nan 8.210 nan 0.000 0.535 204 D N 6.741 127.107 120.400 -0.057 0.000 2.427 204 D HA 0.064 4.703 4.640 -0.001 0.000 0.224 204 D C 0.037 176.310 176.300 -0.046 0.000 1.157 204 D CA -0.015 53.954 54.000 -0.051 0.000 0.828 204 D CB 0.098 40.874 40.800 -0.040 0.000 0.974 204 D HN 0.272 nan 8.370 nan 0.000 0.498 205 V N -2.428 117.457 119.914 -0.049 0.000 2.994 205 V HA 0.581 4.701 4.120 -0.001 0.000 0.318 205 V C -0.157 175.912 176.094 -0.042 0.000 1.085 205 V CA -1.268 61.008 62.300 -0.040 0.000 0.998 205 V CB 1.837 33.640 31.823 -0.032 0.000 1.063 205 V HN -0.089 nan 8.190 nan 0.000 0.447 206 E N 1.972 122.153 120.200 -0.030 0.000 2.338 206 E HA 0.315 4.665 4.350 -0.001 0.000 0.272 206 E C -0.469 176.130 176.600 -0.000 0.000 1.029 206 E CA -0.553 55.834 56.400 -0.022 0.000 0.872 206 E CB 0.880 30.568 29.700 -0.019 0.000 1.015 206 E HN 0.589 nan 8.360 nan 0.000 0.417 207 I N 6.755 127.338 120.570 0.022 0.000 2.206 207 I HA 0.158 4.328 4.170 -0.001 0.000 0.292 207 I C 0.068 176.287 176.117 0.170 0.000 1.156 207 I CA -0.413 60.943 61.300 0.094 0.000 1.356 207 I CB -1.069 36.980 38.000 0.081 0.000 1.494 207 I HN 0.560 nan 8.210 nan 0.000 0.601 208 I N 7.758 128.370 120.570 0.070 0.000 2.752 208 I HA 0.008 4.178 4.170 -0.001 0.000 0.286 208 I C -1.647 174.482 176.117 0.019 0.000 1.180 208 I CA -1.108 60.187 61.300 -0.008 0.000 1.404 208 I CB 0.080 38.064 38.000 -0.028 0.000 1.389 208 I HN 0.192 nan 8.210 nan 0.000 0.549 209 P HA 0.071 nan 4.420 nan 0.000 0.271 209 P C -0.082 177.171 177.300 -0.079 0.000 1.220 209 P CA -0.160 62.913 63.100 -0.045 0.000 0.768 209 P CB 0.875 32.368 31.700 -0.346 0.000 0.848 210 G N 4.643 113.455 108.800 0.021 0.000 2.329 210 G HA2 0.448 4.408 3.960 -0.001 0.000 0.309 210 G HA3 0.448 4.408 3.960 -0.001 0.000 0.309 210 G C -0.258 174.524 174.900 -0.196 0.000 1.110 210 G CA -0.433 44.585 45.100 -0.136 0.000 0.923 210 G HN 0.379 nan 8.290 nan 0.000 0.430 211 I N 3.003 123.319 120.570 -0.423 0.000 2.331 211 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 211 I C -0.416 175.694 176.117 -0.012 0.000 0.998 211 I CA -1.065 60.045 61.300 -0.317 0.000 1.267 211 I CB 1.526 39.217 38.000 -0.515 0.000 1.386 211 I HN 0.247 nan 8.210 nan 0.000 0.476 212 L N 9.843 131.124 121.223 0.097 0.000 2.301 212 L HA 0.572 4.911 4.340 -0.001 0.000 0.278 212 L C -2.488 174.494 176.870 0.186 0.000 1.022 212 L CA -1.642 53.299 54.840 0.168 0.000 0.854 212 L CB 1.043 43.064 42.059 -0.064 0.000 1.226 212 L HN 0.251 nan 8.230 nan 0.000 0.429 213 P HA 0.131 nan 4.420 nan 0.000 0.270 213 P C -0.952 176.434 177.300 0.144 0.000 1.242 213 P CA -0.043 63.173 63.100 0.195 0.000 0.768 213 P CB 0.847 32.657 31.700 0.183 0.000 0.820 214 V N 3.626 123.633 119.914 0.155 0.000 2.348 214 V HA 0.122 4.241 4.120 -0.001 0.000 0.270 214 V C 1.285 177.438 176.094 0.098 0.000 1.037 214 V CA 0.445 62.777 62.300 0.053 0.000 0.872 214 V CB 0.750 32.522 31.823 -0.084 0.000 1.002 214 V HN 0.662 nan 8.190 nan 0.000 0.464 215 S N 2.693 118.418 115.700 0.042 0.000 2.564 215 S HA 0.140 4.609 4.470 -0.001 0.000 0.231 215 S C 0.783 175.398 174.600 0.025 0.000 1.067 215 S CA -0.152 58.096 58.200 0.080 0.000 0.908 215 S CB 0.136 63.370 63.200 0.057 0.000 0.809 215 S HN 0.587 nan 8.310 nan 0.000 0.491 216 N N 0.673 119.329 118.700 -0.073 0.000 2.621 216 N HA 0.291 5.031 4.740 -0.001 0.000 0.237 216 N C -0.218 175.141 175.510 -0.251 0.000 0.997 216 N CA -0.603 52.373 53.050 -0.124 0.000 0.918 216 N CB 0.574 38.974 38.487 -0.144 0.000 1.122 216 N HN 0.195 nan 8.380 nan 0.000 0.510 217 F N 4.252 123.929 119.950 -0.455 0.000 2.171 217 F HA -0.044 4.482 4.527 -0.001 0.000 0.300 217 F C 1.787 177.331 175.800 -0.427 0.000 1.090 217 F CA 1.508 59.118 58.000 -0.651 0.000 1.293 217 F CB 0.299 38.813 39.000 -0.810 0.000 1.013 217 F HN 0.413 nan 8.300 nan 0.000 0.486 218 K N -0.156 120.055 120.400 -0.315 0.000 2.009 218 K HA -0.301 4.018 4.320 -0.001 0.000 0.210 218 K C 2.188 178.505 176.600 -0.471 0.000 1.049 218 K CA 2.038 58.118 56.287 -0.343 0.000 0.929 218 K CB -0.588 31.805 32.500 -0.178 0.000 0.714 218 K HN 0.411 nan 8.250 nan 0.000 0.440 219 Q N 0.621 120.133 119.800 -0.480 0.000 2.096 219 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 219 Q C 2.064 177.497 176.000 -0.944 0.000 0.982 219 Q CA 1.639 57.024 55.803 -0.697 0.000 0.850 219 Q CB -0.137 28.202 28.738 -0.665 0.000 0.901 219 Q HN 0.358 nan 8.270 nan 0.000 0.422 220 A N 1.128 123.494 122.820 -0.757 0.000 1.902 220 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 220 A C 2.032 179.312 177.584 -0.507 0.000 1.181 220 A CA 1.716 53.377 52.037 -0.625 0.000 0.623 220 A CB -0.550 18.107 19.000 -0.571 0.000 0.818 220 A HN 0.403 nan 8.150 nan 0.000 0.443 221 K N -0.178 119.784 120.400 -0.731 0.000 2.148 221 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 221 K C 2.143 178.585 176.600 -0.264 0.000 1.050 221 K CA 1.571 57.519 56.287 -0.565 0.000 0.942 221 K CB -0.145 31.894 32.500 -0.768 0.000 0.724 221 K HN 0.473 nan 8.250 nan 0.000 0.446 222 K N 0.214 120.439 120.400 -0.293 0.000 2.001 222 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 222 K C 1.941 178.592 176.600 0.085 0.000 1.048 222 K CA 1.525 57.732 56.287 -0.133 0.000 0.932 222 K CB -0.244 32.137 32.500 -0.198 0.000 0.715 222 K HN 0.151 nan 8.250 nan 0.000 0.437 223 F N 0.884 120.803 119.950 -0.052 0.000 2.120 223 F HA -0.285 4.242 4.527 -0.001 0.000 0.300 223 F C 2.579 178.499 175.800 0.200 0.000 1.095 223 F CA 0.428 58.466 58.000 0.063 0.000 1.249 223 F CB -0.280 38.740 39.000 0.032 0.000 0.995 223 F HN 0.254 nan 8.300 nan 0.000 0.480 224 A N 0.470 123.561 122.820 0.451 0.000 1.883 224 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 224 A C 1.817 179.482 177.584 0.135 0.000 1.186 224 A CA 2.292 54.538 52.037 0.348 0.000 0.624 224 A CB -1.663 17.526 19.000 0.315 0.000 0.822 224 A HN 0.457 nan 8.150 nan 0.000 0.444 225 D N -0.866 119.584 120.400 0.083 0.000 2.178 225 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 225 D C 1.880 178.193 176.300 0.022 0.000 0.980 225 D CA 1.717 55.737 54.000 0.032 0.000 0.842 225 D CB -0.536 40.268 40.800 0.007 0.000 0.948 225 D HN 0.549 nan 8.370 nan 0.000 0.472 226 M N 0.247 119.874 119.600 0.046 0.000 2.541 226 M HA 0.072 4.551 4.480 -0.001 0.000 0.252 226 M C 1.756 178.031 176.300 -0.040 0.000 1.125 226 M CA 1.391 56.698 55.300 0.011 0.000 1.091 226 M CB 0.601 33.223 32.600 0.037 0.000 1.420 226 M HN 0.427 nan 8.290 nan 0.000 0.486 227 T N -4.476 110.054 114.554 -0.040 0.000 3.084 227 T HA 0.218 4.567 4.350 -0.001 0.000 0.270 227 T C 0.583 175.191 174.700 -0.152 0.000 1.008 227 T CA -0.158 61.862 62.100 -0.132 0.000 0.900 227 T CB -0.123 68.643 68.868 -0.171 0.000 1.084 227 T HN 0.367 nan 8.240 nan 0.000 0.538 228 N N 0.145 118.789 118.700 -0.093 0.000 2.753 228 N HA -0.164 4.575 4.740 -0.001 0.000 0.251 228 N C -0.485 174.988 175.510 -0.062 0.000 1.097 228 N CA 0.713 53.719 53.050 -0.073 0.000 0.786 228 N CB -1.950 36.477 38.487 -0.100 0.000 1.137 228 N HN 0.467 nan 8.380 nan 0.000 0.566 229 V N 0.819 120.687 119.914 -0.076 0.000 2.649 229 V HA 0.238 4.357 4.120 -0.001 0.000 0.292 229 V C 1.153 177.297 176.094 0.083 0.000 1.055 229 V CA -0.220 62.042 62.300 -0.063 0.000 1.023 229 V CB 1.385 33.060 31.823 -0.247 0.000 0.992 229 V HN 0.245 nan 8.190 nan 0.000 0.480 230 R N 4.107 124.684 120.500 0.127 0.000 2.428 230 R HA 0.463 4.802 4.340 -0.001 0.000 0.294 230 R C -0.997 175.457 176.300 0.257 0.000 1.000 230 R CA -0.716 55.479 56.100 0.159 0.000 0.960 230 R CB 0.846 31.224 30.300 0.129 0.000 1.076 230 R HN 0.540 nan 8.270 nan 0.000 0.475 231 I N 7.103 127.771 120.570 0.164 0.000 2.361 231 I HA 0.251 4.420 4.170 -0.001 0.000 0.282 231 I C -1.892 174.215 176.117 -0.017 0.000 1.075 231 I CA -2.669 58.687 61.300 0.093 0.000 1.205 231 I CB 0.723 38.746 38.000 0.039 0.000 1.406 231 I HN 0.539 nan 8.210 nan 0.000 0.481 232 P HA -0.011 nan 4.420 nan 0.000 0.266 232 P C 0.873 177.994 177.300 -0.298 0.000 1.186 232 P CA 0.069 63.082 63.100 -0.145 0.000 0.767 232 P CB 1.206 32.842 31.700 -0.106 0.000 0.820 233 A N 5.013 127.789 122.820 -0.073 0.000 1.903 233 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 233 A C 2.091 179.644 177.584 -0.051 0.000 1.191 233 A CA 2.064 54.088 52.037 -0.023 0.000 0.638 233 A CB -1.830 17.216 19.000 0.076 0.000 0.823 233 A HN 0.863 nan 8.150 nan 0.000 0.451 234 W N -0.868 120.466 121.300 0.056 0.000 2.331 234 W HA -0.210 4.449 4.660 -0.001 0.000 0.291 234 W C 1.946 178.475 176.519 0.016 0.000 1.214 234 W CA 1.450 58.813 57.345 0.031 0.000 1.228 234 W CB -0.989 28.495 29.460 0.040 0.000 1.135 234 W HN 0.407 nan 8.180 nan 0.000 0.537 235 M N 1.802 120.833 119.600 -0.949 0.000 2.193 235 M HA 0.004 4.484 4.480 -0.001 0.000 0.265 235 M C 2.615 178.717 176.300 -0.330 0.000 1.071 235 M CA 2.319 57.130 55.300 -0.815 0.000 1.140 235 M CB -0.420 31.508 32.600 -1.120 0.000 1.369 235 M HN -0.022 nan 8.290 nan 0.000 0.423 236 A N 0.222 122.890 122.820 -0.255 0.000 1.908 236 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 236 A C 1.933 179.401 177.584 -0.192 0.000 1.181 236 A CA 1.849 53.790 52.037 -0.159 0.000 0.627 236 A CB -0.803 18.190 19.000 -0.012 0.000 0.818 236 A HN 0.714 nan 8.150 nan 0.000 0.445 237 Q N -1.856 117.876 119.800 -0.114 0.000 2.172 237 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 237 Q C 2.061 177.988 176.000 -0.122 0.000 0.964 237 Q CA 1.425 57.183 55.803 -0.075 0.000 0.855 237 Q CB -0.216 28.521 28.738 -0.001 0.000 0.918 237 Q HN 0.686 nan 8.270 nan 0.000 0.444 238 M N -0.459 119.051 119.600 -0.150 0.000 2.159 238 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 238 M C 0.876 176.882 176.300 -0.491 0.000 1.063 238 M CA 1.711 56.854 55.300 -0.262 0.000 1.110 238 M CB 0.118 32.573 32.600 -0.243 0.000 1.374 238 M HN 0.099 nan 8.290 nan 0.000 0.411 239 F N -0.785 118.885 119.950 -0.467 0.000 2.746 239 F HA 0.141 4.667 4.527 -0.001 0.000 0.297 239 F C 0.842 176.400 175.800 -0.404 0.000 1.113 239 F CA -0.362 57.310 58.000 -0.547 0.000 1.367 239 F CB -0.204 38.123 39.000 -1.123 0.000 1.111 239 F HN -0.001 nan 8.300 nan 0.000 0.590 240 D N 0.683 120.971 120.400 -0.187 0.000 2.533 240 D HA 0.050 4.690 4.640 -0.001 0.000 0.236 240 D C 1.313 177.576 176.300 -0.063 0.000 1.137 240 D CA 1.667 55.606 54.000 -0.101 0.000 0.867 240 D CB 0.831 41.585 40.800 -0.077 0.000 1.170 240 D HN 0.530 nan 8.370 nan 0.000 0.474 241 G N 3.275 112.057 108.800 -0.029 0.000 2.162 241 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 241 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 241 G C 0.961 175.854 174.900 -0.011 0.000 0.976 241 G CA 0.448 45.538 45.100 -0.018 0.000 0.655 241 G HN 0.557 nan 8.290 nan 0.000 0.533 242 L N 0.109 121.333 121.223 0.002 0.000 2.769 242 L HA 0.233 4.573 4.340 -0.001 0.000 0.240 242 L C 1.693 178.591 176.870 0.048 0.000 1.163 242 L CA -0.050 54.804 54.840 0.022 0.000 0.962 242 L CB 0.152 42.233 42.059 0.036 0.000 1.258 242 L HN -0.047 nan 8.230 nan 0.000 0.513 243 D N 1.404 121.829 120.400 0.042 0.000 2.172 243 D HA -0.207 4.432 4.640 -0.001 0.000 0.196 243 D C 0.657 176.973 176.300 0.027 0.000 0.999 243 D CA 1.602 55.626 54.000 0.041 0.000 0.856 243 D CB 0.017 40.835 40.800 0.029 0.000 0.934 243 D HN 0.397 nan 8.370 nan 0.000 0.453 244 D N -0.596 119.815 120.400 0.018 0.000 2.463 244 D HA 0.063 4.703 4.640 -0.001 0.000 0.224 244 D C -0.398 175.909 176.300 0.012 0.000 1.174 244 D CA -0.097 53.910 54.000 0.012 0.000 0.829 244 D CB 0.509 41.312 40.800 0.006 0.000 0.993 244 D HN -0.077 nan 8.370 nan 0.000 0.497 245 D N 0.441 120.853 120.400 0.019 0.000 2.441 245 D HA 0.289 4.929 4.640 -0.001 0.000 0.287 245 D C 1.083 177.399 176.300 0.028 0.000 1.198 245 D CA -0.394 53.615 54.000 0.016 0.000 0.894 245 D CB 0.662 41.466 40.800 0.006 0.000 1.070 245 D HN 0.042 nan 8.370 nan 0.000 0.499 246 A N 2.269 125.104 122.820 0.025 0.000 1.908 246 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 246 A C 1.946 179.550 177.584 0.033 0.000 1.181 246 A CA 1.513 53.569 52.037 0.032 0.000 0.627 246 A CB -0.154 18.858 19.000 0.020 0.000 0.818 246 A HN 0.442 nan 8.150 nan 0.000 0.445 247 E N -0.349 119.862 120.200 0.018 0.000 2.051 247 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 247 E C 2.071 178.677 176.600 0.011 0.000 0.991 247 E CA 2.066 58.473 56.400 0.012 0.000 0.799 247 E CB -0.610 29.091 29.700 0.002 0.000 0.748 247 E HN 0.522 nan 8.360 nan 0.000 0.449 248 T N 0.478 115.034 114.554 0.004 0.000 2.821 248 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 248 T C 1.798 176.491 174.700 -0.012 0.000 1.046 248 T CA 1.093 63.184 62.100 -0.016 0.000 1.139 248 T CB -0.156 68.694 68.868 -0.030 0.000 0.871 248 T HN 0.154 nan 8.240 nan 0.000 0.454 249 R N 0.957 121.485 120.500 0.046 0.000 2.081 249 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 249 R C 2.569 178.967 176.300 0.164 0.000 1.131 249 R CA 1.159 57.352 56.100 0.156 0.000 0.960 249 R CB -0.209 30.234 30.300 0.239 0.000 0.856 249 R HN 0.333 nan 8.270 nan 0.000 0.436 250 K N 1.146 121.605 120.400 0.099 0.000 2.057 250 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 250 K C 2.106 178.742 176.600 0.059 0.000 1.049 250 K CA 1.099 57.436 56.287 0.084 0.000 0.931 250 K CB -0.010 32.520 32.500 0.051 0.000 0.714 250 K HN 0.119 nan 8.250 nan 0.000 0.440 251 L N 0.458 121.694 121.223 0.022 0.000 2.056 251 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 251 L C 2.425 179.285 176.870 -0.016 0.000 1.078 251 L CA 0.771 55.612 54.840 0.002 0.000 0.749 251 L CB -0.396 41.653 42.059 -0.017 0.000 0.901 251 L HN 0.020 nan 8.230 nan 0.000 0.433 252 V N 0.306 120.177 119.914 -0.071 0.000 2.343 252 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 252 V C 2.613 178.666 176.094 -0.068 0.000 1.051 252 V CA 2.018 64.212 62.300 -0.177 0.000 1.036 252 V CB -1.103 30.431 31.823 -0.480 0.000 0.654 252 V HN 0.567 nan 8.190 nan 0.000 0.451 253 G N -0.557 108.301 108.800 0.096 0.000 2.402 253 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 253 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 253 G C 1.760 176.768 174.900 0.181 0.000 1.162 253 G CA 0.977 46.245 45.100 0.279 0.000 0.777 253 G HN 0.598 nan 8.290 nan 0.000 0.539 254 A N 1.187 124.077 122.820 0.117 0.000 1.930 254 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 254 A C 2.140 179.776 177.584 0.087 0.000 1.175 254 A CA 2.077 54.171 52.037 0.095 0.000 0.627 254 A CB -0.601 18.436 19.000 0.063 0.000 0.815 254 A HN 0.461 nan 8.150 nan 0.000 0.443 255 N N 0.316 119.055 118.700 0.065 0.000 2.084 255 N HA -0.131 4.609 4.740 -0.001 0.000 0.190 255 N C 1.474 177.038 175.510 0.091 0.000 1.030 255 N CA 2.059 55.141 53.050 0.053 0.000 0.849 255 N CB -0.409 38.089 38.487 0.019 0.000 1.012 255 N HN 0.512 nan 8.380 nan 0.000 0.423 256 I N 0.066 120.721 120.570 0.141 0.000 2.226 256 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 256 I C 2.314 178.566 176.117 0.226 0.000 1.100 256 I CA 1.173 62.613 61.300 0.234 0.000 1.374 256 I CB -0.463 37.747 38.000 0.350 0.000 1.057 256 I HN 0.247 nan 8.210 nan 0.000 0.413 257 A N 0.692 123.634 122.820 0.202 0.000 1.898 257 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 257 A C 2.349 180.002 177.584 0.116 0.000 1.181 257 A CA 1.470 53.612 52.037 0.176 0.000 0.620 257 A CB -0.543 18.569 19.000 0.186 0.000 0.819 257 A HN 0.320 nan 8.150 nan 0.000 0.442 258 M N -0.510 119.145 119.600 0.092 0.000 2.117 258 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 258 M C 1.497 177.823 176.300 0.042 0.000 1.065 258 M CA 1.625 56.954 55.300 0.049 0.000 1.114 258 M CB -0.562 32.062 32.600 0.041 0.000 1.361 258 M HN 0.273 nan 8.290 nan 0.000 0.408 259 D N 0.322 120.758 120.400 0.060 0.000 2.117 259 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 259 D C 1.863 178.206 176.300 0.072 0.000 0.982 259 D CA 1.231 55.261 54.000 0.050 0.000 0.828 259 D CB -0.282 40.539 40.800 0.036 0.000 0.967 259 D HN 0.345 nan 8.370 nan 0.000 0.464 260 M N 0.297 119.964 119.600 0.111 0.000 2.065 260 M HA -0.158 4.321 4.480 -0.001 0.000 0.259 260 M C 2.103 178.480 176.300 0.127 0.000 1.069 260 M CA 1.331 56.718 55.300 0.144 0.000 1.110 260 M CB -0.112 32.589 32.600 0.169 0.000 1.328 260 M HN -0.083 nan 8.290 nan 0.000 0.405 261 V N 0.589 120.541 119.914 0.063 0.000 2.759 261 V HA -0.235 3.885 4.120 -0.001 0.000 0.256 261 V C 2.185 178.292 176.094 0.023 0.000 1.080 261 V CA 1.720 64.013 62.300 -0.012 0.000 1.101 261 V CB -0.611 31.047 31.823 -0.273 0.000 0.698 261 V HN 0.494 nan 8.190 nan 0.000 0.477 262 K N -0.319 120.102 120.400 0.035 0.000 2.031 262 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 262 K C 1.985 178.633 176.600 0.081 0.000 1.049 262 K CA 1.765 58.077 56.287 0.042 0.000 0.939 262 K CB -0.202 32.314 32.500 0.028 0.000 0.717 262 K HN 0.480 nan 8.250 nan 0.000 0.438 263 I N 1.287 121.914 120.570 0.096 0.000 2.252 263 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 263 I C 2.232 178.437 176.117 0.146 0.000 1.102 263 I CA 1.057 62.422 61.300 0.108 0.000 1.385 263 I CB -0.268 37.799 38.000 0.111 0.000 1.064 263 I HN 0.099 nan 8.210 nan 0.000 0.414 264 L N -0.158 121.182 121.223 0.195 0.000 2.046 264 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 264 L C 2.773 179.785 176.870 0.237 0.000 1.077 264 L CA 1.382 56.359 54.840 0.229 0.000 0.747 264 L CB -0.651 41.578 42.059 0.284 0.000 0.896 264 L HN 0.240 nan 8.230 nan 0.000 0.432 265 S N 0.039 115.911 115.700 0.287 0.000 2.370 265 S HA -0.256 4.213 4.470 -0.001 0.000 0.226 265 S C 2.171 176.857 174.600 0.142 0.000 1.033 265 S CA 1.676 60.026 58.200 0.249 0.000 1.011 265 S CB -0.140 63.170 63.200 0.185 0.000 0.852 265 S HN 0.303 nan 8.310 nan 0.000 0.457 266 R N 1.361 121.929 120.500 0.113 0.000 2.120 266 R HA 0.052 4.391 4.340 -0.001 0.000 0.234 266 R C 1.667 178.014 176.300 0.078 0.000 1.123 266 R CA 1.567 57.715 56.100 0.080 0.000 0.975 266 R CB -0.465 29.875 30.300 0.067 0.000 0.866 266 R HN 0.314 nan 8.270 nan 0.000 0.446 267 E N -0.641 119.618 120.200 0.099 0.000 2.512 267 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 267 E C 0.768 177.416 176.600 0.079 0.000 1.083 267 E CA 0.758 57.213 56.400 0.091 0.000 0.873 267 E CB 0.338 30.111 29.700 0.122 0.000 0.897 267 E HN 0.611 nan 8.360 nan 0.000 0.514 268 G N 0.401 109.247 108.800 0.076 0.000 2.213 268 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.236 268 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.236 268 G C 0.500 175.427 174.900 0.045 0.000 0.991 268 G CA 0.168 45.301 45.100 0.056 0.000 0.629 268 G HN 0.185 nan 8.290 nan 0.000 0.517 269 V N 1.171 121.114 119.914 0.049 0.000 2.485 269 V HA 0.493 4.612 4.120 -0.001 0.000 0.287 269 V C 1.299 177.360 176.094 -0.055 0.000 1.022 269 V CA 1.890 64.151 62.300 -0.065 0.000 1.067 269 V CB 0.782 32.491 31.823 -0.190 0.000 0.967 269 V HN 0.834 nan 8.190 nan 0.000 0.479 270 K N 2.802 123.150 120.400 -0.087 0.000 2.478 270 K HA 0.293 4.612 4.320 -0.001 0.000 0.205 270 K C 0.074 176.661 176.600 -0.022 0.000 1.033 270 K CA -0.071 56.229 56.287 0.022 0.000 1.091 270 K CB 0.139 32.661 32.500 0.036 0.000 0.844 270 K HN 0.766 nan 8.250 nan 0.000 0.507 271 D N -0.641 119.585 120.400 -0.290 0.000 2.879 271 D HA 0.583 5.223 4.640 -0.001 0.000 0.236 271 D C -1.426 174.508 176.300 -0.609 0.000 1.171 271 D CA -0.414 53.448 54.000 -0.230 0.000 0.868 271 D CB 1.662 42.384 40.800 -0.131 0.000 1.598 271 D HN 0.131 nan 8.370 nan 0.000 0.497 272 F N 0.620 120.514 119.950 -0.093 0.000 2.569 272 F HA 0.226 4.753 4.527 -0.001 0.000 0.312 272 F C -0.146 175.468 175.800 -0.311 0.000 1.109 272 F CA -0.842 57.007 58.000 -0.253 0.000 0.919 272 F CB 1.899 40.705 39.000 -0.324 0.000 1.211 272 F HN 0.267 nan 8.300 nan 0.000 0.446 273 H N 2.732 121.565 119.070 -0.395 0.000 2.511 273 H HA 0.573 5.128 4.556 -0.001 0.000 0.328 273 H C -1.627 173.314 175.328 -0.644 0.000 1.044 273 H CA -1.135 54.652 56.048 -0.435 0.000 1.212 273 H CB 0.685 30.239 29.762 -0.348 0.000 1.428 273 H HN 0.374 nan 8.280 nan 0.000 0.483 274 F N 4.777 124.311 119.950 -0.695 0.000 2.415 274 F HA 0.212 4.738 4.527 -0.001 0.000 0.348 274 F C -0.573 174.881 175.800 -0.576 0.000 1.119 274 F CA -0.699 57.014 58.000 -0.480 0.000 1.069 274 F CB 0.695 39.644 39.000 -0.084 0.000 1.124 274 F HN 0.550 nan 8.300 nan 0.000 0.472 275 Y N 1.888 122.146 120.300 -0.071 0.000 2.636 275 Y HA 0.111 4.660 4.550 -0.001 0.000 0.341 275 Y C 1.801 177.701 175.900 -0.000 0.000 1.169 275 Y CA -0.822 57.243 58.100 -0.058 0.000 1.498 275 Y CB -0.225 38.233 38.460 -0.003 0.000 1.362 275 Y HN 0.690 nan 8.280 nan 0.000 0.494 276 T N -2.094 112.477 114.554 0.029 0.000 2.995 276 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 276 T C 1.131 175.872 174.700 0.068 0.000 1.091 276 T CA 0.527 62.616 62.100 -0.018 0.000 1.128 276 T CB -0.346 68.370 68.868 -0.253 0.000 0.891 276 T HN 0.667 nan 8.240 nan 0.000 0.492 277 L N 0.665 121.994 121.223 0.176 0.000 3.843 277 L HA -0.282 4.058 4.340 -0.001 0.000 0.411 277 L C 0.363 177.379 176.870 0.243 0.000 1.205 277 L CA 0.385 55.462 54.840 0.395 0.000 0.945 277 L CB -2.535 39.707 42.059 0.305 0.000 1.929 277 L HN 0.414 nan 8.230 nan 0.000 0.934 278 N N -1.876 116.822 118.700 -0.004 0.000 2.936 278 N HA -0.153 4.586 4.740 -0.001 0.000 0.236 278 N C 0.110 175.607 175.510 -0.022 0.000 0.930 278 N CA 1.516 54.511 53.050 -0.090 0.000 0.966 278 N CB -0.427 37.789 38.487 -0.451 0.000 1.090 278 N HN 0.461 nan 8.380 nan 0.000 0.592 279 R N 0.131 120.632 120.500 0.002 0.000 2.474 279 R HA 0.733 5.072 4.340 -0.001 0.000 0.295 279 R C 1.136 177.406 176.300 -0.051 0.000 0.980 279 R CA 0.160 56.252 56.100 -0.014 0.000 0.934 279 R CB 1.012 31.319 30.300 0.011 0.000 1.101 279 R HN 0.110 nan 8.270 nan 0.000 0.469 280 A N 1.461 124.236 122.820 -0.074 0.000 1.963 280 A HA -0.035 4.284 4.320 -0.001 0.000 0.207 280 A C 1.820 179.353 177.584 -0.086 0.000 1.243 280 A CA 0.481 52.444 52.037 -0.122 0.000 0.728 280 A CB -0.142 18.771 19.000 -0.144 0.000 0.895 280 A HN 0.663 nan 8.150 nan 0.000 0.467 281 E N 0.745 120.901 120.200 -0.073 0.000 2.086 281 E HA -0.257 4.093 4.350 -0.001 0.000 0.205 281 E C 1.919 178.529 176.600 0.017 0.000 1.027 281 E CA 2.373 58.751 56.400 -0.037 0.000 0.830 281 E CB -0.462 29.210 29.700 -0.047 0.000 0.751 281 E HN 0.603 nan 8.360 nan 0.000 0.456 282 M N -0.419 119.183 119.600 0.003 0.000 2.067 282 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 282 M C 2.491 178.777 176.300 -0.022 0.000 1.069 282 M CA 1.874 57.185 55.300 0.019 0.000 1.117 282 M CB -0.383 32.245 32.600 0.046 0.000 1.334 282 M HN 0.031 nan 8.290 nan 0.000 0.407 283 S N -0.494 115.152 115.700 -0.091 0.000 2.382 283 S HA -0.180 4.289 4.470 -0.001 0.000 0.228 283 S C 1.711 176.118 174.600 -0.323 0.000 1.027 283 S CA 1.165 59.174 58.200 -0.319 0.000 0.991 283 S CB -0.510 62.471 63.200 -0.366 0.000 0.823 283 S HN 0.415 nan 8.310 nan 0.000 0.469 284 Y N 2.195 122.329 120.300 -0.276 0.000 2.145 284 Y HA -0.166 4.383 4.550 -0.001 0.000 0.286 284 Y C 2.419 178.255 175.900 -0.106 0.000 1.145 284 Y CA 1.166 59.149 58.100 -0.195 0.000 1.148 284 Y CB -0.651 37.710 38.460 -0.165 0.000 0.981 284 Y HN 0.231 nan 8.280 nan 0.000 0.507 285 A N 0.141 122.993 122.820 0.054 0.000 1.898 285 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 285 A C 2.236 179.813 177.584 -0.011 0.000 1.181 285 A CA 1.879 53.937 52.037 0.034 0.000 0.620 285 A CB -1.091 17.939 19.000 0.049 0.000 0.819 285 A HN 0.552 nan 8.150 nan 0.000 0.442 286 I N -0.569 119.964 120.570 -0.061 0.000 2.179 286 I HA -0.333 3.836 4.170 -0.001 0.000 0.242 286 I C 2.515 178.557 176.117 -0.125 0.000 1.088 286 I CA 1.175 62.440 61.300 -0.058 0.000 1.357 286 I CB -0.547 37.454 38.000 0.001 0.000 1.051 286 I HN 0.369 nan 8.210 nan 0.000 0.409 287 C N -0.111 119.042 119.300 -0.245 0.000 2.413 287 C HA -0.235 4.224 4.460 -0.001 0.000 0.276 287 C C 2.835 177.715 174.990 -0.183 0.000 1.248 287 C CA 1.425 60.306 59.018 -0.229 0.000 1.742 287 C CB -1.392 26.192 27.740 -0.260 0.000 2.017 287 C HN 0.566 nan 8.230 nan 0.000 0.481 288 H N 1.460 120.365 119.070 -0.274 0.000 2.353 288 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 288 H C 2.309 177.563 175.328 -0.125 0.000 1.103 288 H CA 2.599 58.518 56.048 -0.215 0.000 1.293 288 H CB -0.273 29.372 29.762 -0.194 0.000 1.372 288 H HN 0.565 nan 8.280 nan 0.000 0.501 289 T N -1.773 112.728 114.554 -0.089 0.000 2.962 289 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 289 T C 1.932 176.545 174.700 -0.144 0.000 1.088 289 T CA 1.185 63.224 62.100 -0.102 0.000 1.127 289 T CB -0.344 68.513 68.868 -0.017 0.000 0.883 289 T HN 0.357 nan 8.240 nan 0.000 0.493 290 L N 0.333 121.460 121.223 -0.159 0.000 2.558 290 L HA 0.360 4.699 4.340 -0.001 0.000 0.225 290 L C 2.145 178.941 176.870 -0.124 0.000 1.128 290 L CA 0.535 55.289 54.840 -0.143 0.000 0.868 290 L CB -0.335 41.619 42.059 -0.176 0.000 1.006 290 L HN 0.625 nan 8.230 nan 0.000 0.454 291 G N -0.206 108.483 108.800 -0.186 0.000 2.176 291 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.232 291 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.232 291 G C 0.235 175.054 174.900 -0.134 0.000 0.986 291 G CA -0.045 44.954 45.100 -0.168 0.000 0.643 291 G HN 0.072 nan 8.290 nan 0.000 0.522 292 V N 2.086 121.921 119.914 -0.131 0.000 2.356 292 V HA 0.617 4.737 4.120 -0.001 0.000 0.258 292 V C 0.756 176.774 176.094 -0.128 0.000 1.065 292 V CA 0.091 62.335 62.300 -0.093 0.000 0.935 292 V CB 0.353 32.135 31.823 -0.068 0.000 1.061 292 V HN 0.466 nan 8.190 nan 0.000 0.484 293 R N 3.653 124.104 120.500 -0.082 0.000 2.855 293 R HA 0.634 4.974 4.340 -0.001 0.000 0.266 293 R C -2.579 173.725 176.300 0.006 0.000 1.034 293 R CA -1.780 54.286 56.100 -0.055 0.000 0.944 293 R CB 0.945 31.236 30.300 -0.014 0.000 1.219 293 R HN 0.377 nan 8.270 nan 0.000 0.474 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.148 63.100 0.080 0.000 0.800 294 P CB 0.000 31.774 31.700 0.123 0.000 0.726