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 2fzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.137 176.300 -0.271 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.218 0.000 1.302 2 N N 1.465 119.973 118.700 -0.319 0.000 1.848 2 N HA -0.009 4.730 4.740 -0.002 0.000 0.236 2 N C -0.478 175.081 175.510 0.082 0.000 1.427 2 N CA 0.311 53.326 53.050 -0.057 0.000 0.732 2 N CB 0.705 39.227 38.487 0.059 0.000 1.067 2 N HN 0.730 nan 8.380 nan 0.000 0.540 3 Q N 0.787 120.557 119.800 -0.051 0.000 2.248 3 Q HA 0.164 4.503 4.340 -0.002 0.000 0.324 3 Q C 0.711 176.720 176.000 0.015 0.000 0.867 3 Q CA -0.474 55.376 55.803 0.079 0.000 1.101 3 Q CB 0.078 28.883 28.738 0.112 0.000 1.328 3 Q HN 0.220 nan 8.270 nan 0.000 0.408 4 Q N 0.448 120.195 119.800 -0.088 0.000 2.123 4 Q HA 0.131 4.470 4.340 -0.002 0.000 0.196 4 Q C -0.048 175.979 176.000 0.045 0.000 0.958 4 Q CA 0.722 56.495 55.803 -0.051 0.000 0.841 4 Q CB 0.072 28.733 28.738 -0.128 0.000 0.915 4 Q HN 0.313 nan 8.270 nan 0.000 0.455 5 K N 2.189 122.668 120.400 0.132 0.000 2.154 5 K HA 0.265 4.584 4.320 -0.002 0.000 0.264 5 K C 0.052 176.725 176.600 0.121 0.000 1.008 5 K CA -0.039 56.335 56.287 0.146 0.000 0.937 5 K CB 1.255 33.875 32.500 0.200 0.000 1.002 5 K HN 0.265 nan 8.250 nan 0.000 0.469 6 S N 1.945 117.698 115.700 0.088 0.000 2.652 6 S HA 0.425 4.894 4.470 -0.002 0.000 0.270 6 S C 0.025 174.644 174.600 0.032 0.000 1.243 6 S CA -0.949 57.294 58.200 0.071 0.000 0.999 6 S CB 0.578 63.818 63.200 0.067 0.000 0.973 6 S HN 0.400 nan 8.310 nan 0.000 0.544 7 L N 1.308 122.542 121.223 0.018 0.000 2.334 7 L HA 0.532 4.871 4.340 -0.002 0.000 0.275 7 L C -0.146 176.709 176.870 -0.025 0.000 1.036 7 L CA -0.610 54.212 54.840 -0.029 0.000 0.807 7 L CB 1.936 43.967 42.059 -0.046 0.000 1.231 7 L HN 0.721 nan 8.230 nan 0.000 0.438 8 T N 3.286 117.787 114.554 -0.088 0.000 2.812 8 T HA 0.464 4.813 4.350 -0.002 0.000 0.282 8 T C -0.563 174.190 174.700 0.089 0.000 0.990 8 T CA -0.390 61.666 62.100 -0.073 0.000 0.960 8 T CB 1.821 70.546 68.868 -0.238 0.000 0.948 8 T HN 0.349 nan 8.240 nan 0.000 0.438 9 L N 4.428 125.717 121.223 0.109 0.000 2.322 9 L HA 0.773 5.112 4.340 -0.002 0.000 0.279 9 L C -0.992 175.998 176.870 0.200 0.000 1.036 9 L CA -0.903 54.044 54.840 0.179 0.000 0.807 9 L CB 0.966 43.056 42.059 0.051 0.000 1.226 9 L HN 0.688 nan 8.230 nan 0.000 0.433 10 I N 5.491 126.258 120.570 0.329 0.000 2.499 10 I HA 0.639 4.808 4.170 -0.002 0.000 0.288 10 I C -1.664 174.610 176.117 0.262 0.000 1.048 10 I CA -0.460 61.024 61.300 0.306 0.000 1.062 10 I CB 1.898 40.149 38.000 0.418 0.000 1.238 10 I HN 0.482 nan 8.210 nan 0.000 0.426 11 V N 6.391 126.373 119.914 0.114 0.000 3.147 11 V HA 0.858 4.977 4.120 -0.002 0.000 0.299 11 V C -1.395 174.731 176.094 0.052 0.000 1.302 11 V CA -0.219 62.118 62.300 0.061 0.000 1.015 11 V CB 2.231 33.886 31.823 -0.281 0.000 1.086 11 V HN 0.850 nan 8.190 nan 0.000 0.437 12 A N 6.307 129.190 122.820 0.106 0.000 2.287 12 A HA 0.921 5.240 4.320 -0.002 0.000 0.317 12 A C -0.887 176.751 177.584 0.090 0.000 1.220 12 A CA -0.418 51.656 52.037 0.061 0.000 0.835 12 A CB 0.779 19.887 19.000 0.179 0.000 1.180 12 A HN 1.720 nan 8.150 nan 0.000 0.500 13 L N 0.701 121.834 121.223 -0.150 0.000 2.465 13 L HA 0.895 5.234 4.340 -0.002 0.000 0.257 13 L C -0.053 176.610 176.870 -0.345 0.000 0.988 13 L CA -0.739 54.029 54.840 -0.120 0.000 0.827 13 L CB 1.898 43.889 42.059 -0.113 0.000 1.397 13 L HN 0.636 nan 8.230 nan 0.000 0.410 14 T N -2.715 111.690 114.554 -0.248 0.000 2.788 14 T HA 0.206 4.555 4.350 -0.002 0.000 0.280 14 T C 1.291 175.775 174.700 -0.361 0.000 0.984 14 T CA 0.234 62.144 62.100 -0.317 0.000 0.972 14 T CB 0.945 69.721 68.868 -0.153 0.000 1.039 14 T HN 0.886 nan 8.240 nan 0.000 0.530 15 T N -1.522 112.846 114.554 -0.310 0.000 3.025 15 T HA -0.035 4.314 4.350 -0.002 0.000 0.270 15 T C 1.481 176.018 174.700 -0.272 0.000 1.126 15 T CA 0.818 62.733 62.100 -0.308 0.000 1.105 15 T CB -0.490 68.308 68.868 -0.116 0.000 0.884 15 T HN 0.488 nan 8.240 nan 0.000 0.522 16 S N 0.362 115.996 115.700 -0.109 0.000 2.575 16 S HA 0.338 4.807 4.470 -0.002 0.000 0.237 16 S C -0.388 174.425 174.600 0.354 0.000 0.975 16 S CA -0.789 57.484 58.200 0.123 0.000 0.960 16 S CB -0.527 62.792 63.200 0.200 0.000 0.822 16 S HN 0.581 nan 8.310 nan 0.000 0.472 17 Y N -0.530 119.843 120.300 0.121 0.000 4.668 17 Y HA -0.245 4.304 4.550 -0.002 0.000 0.234 17 Y C 1.050 177.127 175.900 0.294 0.000 1.056 17 Y CA 0.381 58.590 58.100 0.182 0.000 2.025 17 Y CB -2.077 36.518 38.460 0.225 0.000 1.613 17 Y HN 0.372 nan 8.280 nan 0.000 0.653 18 G N 1.017 109.966 108.800 0.248 0.000 2.378 18 G HA2 0.444 4.403 3.960 -0.002 0.000 0.255 18 G HA3 0.444 4.403 3.960 -0.002 0.000 0.255 18 G C 0.967 175.877 174.900 0.017 0.000 1.270 18 G CA 0.069 45.072 45.100 -0.161 0.000 0.876 18 G HN 0.677 nan 8.290 nan 0.000 0.521 19 I N 0.130 120.644 120.570 -0.094 0.000 4.456 19 I HA 0.537 4.706 4.170 -0.002 0.000 0.329 19 I C 0.710 176.689 176.117 -0.230 0.000 1.313 19 I CA -0.171 61.161 61.300 0.054 0.000 1.205 19 I CB 0.887 39.002 38.000 0.192 0.000 1.179 19 I HN 0.565 nan 8.210 nan 0.000 0.419 20 G N 0.653 109.248 108.800 -0.342 0.000 2.660 20 G HA2 0.605 4.563 3.960 -0.002 0.000 0.290 20 G HA3 0.605 4.563 3.960 -0.002 0.000 0.290 20 G C -1.204 173.468 174.900 -0.380 0.000 1.432 20 G CA -0.529 44.333 45.100 -0.396 0.000 0.807 20 G HN 0.092 nan 8.290 nan 0.000 0.485 21 R N -0.838 119.462 120.500 -0.333 0.000 2.642 21 R HA 0.502 4.841 4.340 -0.002 0.000 0.103 21 R C 0.786 176.973 176.300 -0.189 0.000 1.144 21 R CA 0.249 56.185 56.100 -0.274 0.000 0.955 21 R CB -0.316 29.829 30.300 -0.257 0.000 0.817 21 R HN 0.414 nan 8.270 nan 0.000 0.381 22 S N 2.206 117.816 115.700 -0.150 0.000 4.051 22 S HA 0.104 4.573 4.470 -0.002 0.000 0.215 22 S C -0.180 174.356 174.600 -0.105 0.000 1.289 22 S CA 0.405 58.543 58.200 -0.103 0.000 0.907 22 S CB -1.270 61.885 63.200 -0.074 0.000 1.603 22 S HN 0.586 nan 8.310 nan 0.000 0.453 23 N N 1.400 120.034 118.700 -0.111 0.000 2.721 23 N HA -0.241 4.498 4.740 -0.002 0.000 0.249 23 N C -0.269 175.163 175.510 -0.129 0.000 1.072 23 N CA 0.806 53.795 53.050 -0.103 0.000 0.710 23 N CB -0.868 37.577 38.487 -0.070 0.000 0.993 23 N HN 0.767 nan 8.380 nan 0.000 0.547 24 S N -1.355 114.238 115.700 -0.178 0.000 2.636 24 S HA 0.538 5.007 4.470 -0.002 0.000 0.268 24 S C -0.498 173.898 174.600 -0.341 0.000 1.159 24 S CA -1.054 57.016 58.200 -0.217 0.000 0.815 24 S CB 1.500 64.595 63.200 -0.175 0.000 1.130 24 S HN 0.138 nan 8.310 nan 0.000 0.471 25 L N 2.126 123.097 121.223 -0.420 0.000 2.361 25 L HA 0.381 4.719 4.340 -0.002 0.000 0.278 25 L C -1.474 174.930 176.870 -0.777 0.000 1.113 25 L CA -1.753 52.629 54.840 -0.764 0.000 0.849 25 L CB 0.655 42.261 42.059 -0.756 0.000 1.155 25 L HN 0.630 nan 8.230 nan 0.000 0.452 26 P HA -0.017 nan 4.420 nan 0.000 0.263 26 P C -1.202 176.000 177.300 -0.163 0.000 1.386 26 P CA 0.206 63.023 63.100 -0.472 0.000 0.797 26 P CB -0.358 31.117 31.700 -0.375 0.000 1.381 27 W N -0.303 120.986 121.300 -0.018 0.000 3.248 27 W HA 0.475 5.134 4.660 -0.002 0.000 0.311 27 W C -1.183 175.343 176.519 0.013 0.000 1.258 27 W CA -1.396 55.976 57.345 0.045 0.000 1.191 27 W CB 0.562 30.042 29.460 0.033 0.000 1.389 27 W HN -0.264 nan 8.180 nan 0.000 0.561 28 K N 2.579 123.160 120.400 0.301 0.000 2.484 28 K HA 0.567 4.885 4.320 -0.002 0.000 0.226 28 K C -1.182 175.529 176.600 0.184 0.000 1.031 28 K CA -0.669 55.722 56.287 0.174 0.000 1.026 28 K CB 0.768 33.325 32.500 0.096 0.000 1.412 28 K HN 0.322 nan 8.250 nan 0.000 0.492 29 L N 3.432 124.778 121.223 0.205 0.000 2.335 29 L HA 0.268 4.607 4.340 -0.002 0.000 0.268 29 L C 1.311 178.249 176.870 0.114 0.000 1.037 29 L CA -0.112 54.808 54.840 0.134 0.000 0.895 29 L CB 0.993 43.040 42.059 -0.021 0.000 1.266 29 L HN 0.573 nan 8.230 nan 0.000 0.439 30 K N 1.176 121.640 120.400 0.106 0.000 2.097 30 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 30 K C 1.545 178.220 176.600 0.125 0.000 1.049 30 K CA 1.160 57.498 56.287 0.084 0.000 0.933 30 K CB 0.423 32.964 32.500 0.069 0.000 0.717 30 K HN 0.315 nan 8.250 nan 0.000 0.442 31 K N 0.794 121.301 120.400 0.179 0.000 2.097 31 K HA -0.117 4.201 4.320 -0.002 0.000 0.205 31 K C 1.947 178.747 176.600 0.333 0.000 1.050 31 K CA 0.882 57.318 56.287 0.249 0.000 0.938 31 K CB -0.151 32.527 32.500 0.297 0.000 0.718 31 K HN 0.217 nan 8.250 nan 0.000 0.442 32 E N 1.267 121.637 120.200 0.284 0.000 2.031 32 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 32 E C 1.946 178.740 176.600 0.324 0.000 0.994 32 E CA 0.858 57.430 56.400 0.286 0.000 0.800 32 E CB -0.021 29.643 29.700 -0.061 0.000 0.752 32 E HN 0.070 nan 8.360 nan 0.000 0.447 33 I N 1.085 121.779 120.570 0.207 0.000 2.264 33 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 33 I C 2.649 178.900 176.117 0.223 0.000 1.111 33 I CA 1.186 62.604 61.300 0.196 0.000 1.382 33 I CB -1.517 36.519 38.000 0.060 0.000 1.060 33 I HN 0.095 nan 8.210 nan 0.000 0.418 34 S N -0.025 115.784 115.700 0.181 0.000 2.382 34 S HA -0.254 4.215 4.470 -0.002 0.000 0.228 34 S C 2.213 176.886 174.600 0.123 0.000 1.027 34 S CA 1.201 59.480 58.200 0.131 0.000 0.991 34 S CB -0.461 62.819 63.200 0.133 0.000 0.823 34 S HN 0.485 nan 8.310 nan 0.000 0.469 35 Y N 1.151 121.479 120.300 0.047 0.000 2.163 35 Y HA -0.079 4.469 4.550 -0.002 0.000 0.288 35 Y C 1.913 177.775 175.900 -0.063 0.000 1.136 35 Y CA 1.932 59.972 58.100 -0.100 0.000 1.147 35 Y CB -0.959 37.333 38.460 -0.280 0.000 0.987 35 Y HN 0.392 nan 8.280 nan 0.000 0.509 36 F N 1.508 121.433 119.950 -0.043 0.000 2.091 36 F HA -0.222 4.304 4.527 -0.001 0.000 0.299 36 F C 2.433 178.098 175.800 -0.226 0.000 1.103 36 F CA 2.499 60.414 58.000 -0.142 0.000 1.228 36 F CB -0.690 38.313 39.000 0.005 0.000 0.984 36 F HN 0.064 nan 8.300 nan 0.000 0.477 37 K N 0.298 120.506 120.400 -0.320 0.000 2.057 37 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 37 K C 2.566 178.935 176.600 -0.385 0.000 1.049 37 K CA 1.438 57.480 56.287 -0.410 0.000 0.931 37 K CB -0.368 32.058 32.500 -0.123 0.000 0.714 37 K HN 0.279 nan 8.250 nan 0.000 0.440 38 R N 0.448 120.773 120.500 -0.290 0.000 2.073 38 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 38 R C 2.066 178.175 176.300 -0.319 0.000 1.134 38 R CA 1.662 57.616 56.100 -0.242 0.000 0.952 38 R CB -0.227 29.955 30.300 -0.197 0.000 0.850 38 R HN 0.103 nan 8.270 nan 0.000 0.433 39 V N 0.720 120.313 119.914 -0.535 0.000 2.307 39 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 39 V C 2.470 178.205 176.094 -0.598 0.000 1.045 39 V CA 2.304 64.293 62.300 -0.518 0.000 1.024 39 V CB -0.780 30.646 31.823 -0.662 0.000 0.651 39 V HN 0.649 nan 8.190 nan 0.000 0.449 40 T N -3.059 110.938 114.554 -0.928 0.000 3.072 40 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 40 T C 1.691 176.096 174.700 -0.493 0.000 1.127 40 T CA 1.472 62.893 62.100 -1.133 0.000 1.107 40 T CB -0.081 68.089 68.868 -1.164 0.000 0.910 40 T HN 0.389 nan 8.240 nan 0.000 0.513 41 S N 0.069 115.564 115.700 -0.341 0.000 2.497 41 S HA 0.330 4.799 4.470 -0.002 0.000 0.221 41 S C 0.195 174.735 174.600 -0.101 0.000 1.037 41 S CA -0.769 57.322 58.200 -0.182 0.000 0.920 41 S CB -0.275 62.824 63.200 -0.168 0.000 0.800 41 S HN 0.589 nan 8.310 nan 0.000 0.505 42 F N 3.373 123.206 119.950 -0.195 0.000 2.578 42 F HA 0.322 4.848 4.527 -0.003 0.000 0.381 42 F C -0.437 175.288 175.800 -0.124 0.000 1.069 42 F CA 0.162 58.069 58.000 -0.156 0.000 1.231 42 F CB 0.409 39.301 39.000 -0.181 0.000 1.086 42 F HN -0.193 nan 8.300 nan 0.000 0.564 43 V N 7.607 126.880 119.914 -1.067 0.000 2.760 43 V HA 0.313 4.432 4.120 -0.002 0.000 0.309 43 V C -2.238 173.254 176.094 -1.004 0.000 1.077 43 V CA -2.034 59.805 62.300 -0.768 0.000 0.910 43 V CB 2.047 33.645 31.823 -0.375 0.000 1.008 43 V HN 0.622 nan 8.190 nan 0.000 0.424 44 P HA 0.018 nan 4.420 nan 0.000 0.261 44 P C 1.229 178.433 177.300 -0.159 0.000 1.173 44 P CA 0.535 63.471 63.100 -0.273 0.000 0.760 44 P CB 0.495 32.173 31.700 -0.037 0.000 0.783 45 T N 1.057 115.569 114.554 -0.071 0.000 2.620 45 T HA -0.337 4.012 4.350 -0.002 0.000 0.267 45 T C 1.550 176.358 174.700 0.181 0.000 1.044 45 T CA 1.509 63.615 62.100 0.011 0.000 1.161 45 T CB -1.464 67.453 68.868 0.081 0.000 0.862 45 T HN 0.295 nan 8.240 nan 0.000 0.438 46 F N 2.897 122.920 119.950 0.121 0.000 2.120 46 F HA -0.110 4.418 4.527 0.001 0.000 0.300 46 F C 1.957 177.883 175.800 0.211 0.000 1.095 46 F CA 1.961 60.067 58.000 0.177 0.000 1.249 46 F CB -0.382 38.647 39.000 0.048 0.000 0.995 46 F HN 0.165 nan 8.300 nan 0.000 0.480 47 D N -0.927 119.584 120.400 0.184 0.000 2.323 47 D HA -0.060 4.578 4.640 -0.002 0.000 0.209 47 D C 2.264 178.575 176.300 0.019 0.000 0.973 47 D CA 0.860 54.898 54.000 0.064 0.000 0.874 47 D CB -0.044 40.797 40.800 0.068 0.000 0.930 47 D HN 0.249 nan 8.370 nan 0.000 0.521 48 S N 0.719 116.411 115.700 -0.013 0.000 2.465 48 S HA -0.134 4.334 4.470 -0.002 0.000 0.241 48 S C 1.556 176.067 174.600 -0.149 0.000 1.000 48 S CA 0.559 58.675 58.200 -0.140 0.000 0.964 48 S CB -0.299 62.755 63.200 -0.243 0.000 0.763 48 S HN 0.225 nan 8.310 nan 0.000 0.512 49 F N 1.943 121.785 119.950 -0.180 0.000 2.134 49 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 49 F C 2.179 177.906 175.800 -0.122 0.000 1.097 49 F CA 1.116 59.019 58.000 -0.161 0.000 1.264 49 F CB 0.015 38.883 39.000 -0.220 0.000 1.001 49 F HN 0.281 nan 8.300 nan 0.000 0.479 50 E N -1.270 118.971 120.200 0.068 0.000 2.945 50 E HA 0.226 4.575 4.350 -0.002 0.000 0.196 50 E C -0.489 176.110 176.600 -0.002 0.000 0.965 50 E CA -0.014 56.401 56.400 0.024 0.000 1.270 50 E CB -0.077 29.641 29.700 0.030 0.000 1.045 50 E HN 0.067 nan 8.360 nan 0.000 0.474 51 S N 1.045 116.728 115.700 -0.029 0.000 2.500 51 S HA 0.713 5.182 4.470 -0.002 0.000 0.301 51 S C -0.341 174.208 174.600 -0.085 0.000 1.092 51 S CA -0.526 57.645 58.200 -0.050 0.000 1.030 51 S CB 1.499 64.674 63.200 -0.041 0.000 1.031 51 S HN 0.203 nan 8.310 nan 0.000 0.483 52 M N 2.640 122.181 119.600 -0.098 0.000 2.572 52 M HA 0.455 4.934 4.480 -0.002 0.000 0.299 52 M C -0.813 175.429 176.300 -0.097 0.000 1.205 52 M CA -0.887 54.349 55.300 -0.107 0.000 0.876 52 M CB 1.794 34.324 32.600 -0.117 0.000 1.728 52 M HN 0.484 nan 8.290 nan 0.000 0.458 53 N N 0.537 119.206 118.700 -0.052 0.000 2.463 53 N HA 0.568 5.307 4.740 -0.002 0.000 0.270 53 N C -1.208 174.313 175.510 0.018 0.000 1.205 53 N CA -0.322 52.744 53.050 0.027 0.000 0.974 53 N CB 1.589 40.172 38.487 0.160 0.000 1.197 53 N HN 0.286 nan 8.380 nan 0.000 0.504 54 V N 0.737 120.692 119.914 0.068 0.000 2.581 54 V HA 0.448 4.567 4.120 -0.002 0.000 0.303 54 V C -0.208 175.985 176.094 0.165 0.000 1.041 54 V CA -0.824 61.508 62.300 0.053 0.000 0.907 54 V CB 1.887 33.696 31.823 -0.022 0.000 0.994 54 V HN 0.473 nan 8.190 nan 0.000 0.442 55 V N 3.411 123.409 119.914 0.139 0.000 2.409 55 V HA 0.629 4.748 4.120 -0.002 0.000 0.290 55 V C -0.688 175.499 176.094 0.155 0.000 1.017 55 V CA -0.636 61.778 62.300 0.190 0.000 0.841 55 V CB 1.177 33.103 31.823 0.173 0.000 1.003 55 V HN 0.626 nan 8.190 nan 0.000 0.426 56 L N 6.715 128.028 121.223 0.149 0.000 2.289 56 L HA 0.810 5.149 4.340 -0.002 0.000 0.285 56 L C 0.103 177.032 176.870 0.098 0.000 1.049 56 L CA -0.407 54.490 54.840 0.095 0.000 0.804 56 L CB 1.539 43.635 42.059 0.062 0.000 1.195 56 L HN 0.881 nan 8.230 nan 0.000 0.428 57 M N 1.132 120.773 119.600 0.069 0.000 2.569 57 M HA 0.716 5.195 4.480 -0.002 0.000 0.279 57 M C -0.369 175.941 176.300 0.016 0.000 1.253 57 M CA -0.640 54.689 55.300 0.049 0.000 0.867 57 M CB 1.980 34.656 32.600 0.127 0.000 1.727 57 M HN 0.448 nan 8.290 nan 0.000 0.467 58 G N 0.786 109.575 108.800 -0.019 0.000 2.599 58 G HA2 0.275 4.234 3.960 -0.002 0.000 0.264 58 G HA3 0.275 4.234 3.960 -0.002 0.000 0.264 58 G C 0.348 175.270 174.900 0.037 0.000 1.200 58 G CA -0.550 44.539 45.100 -0.019 0.000 0.896 58 G HN 0.905 nan 8.290 nan 0.000 0.536 59 R N 0.342 120.857 120.500 0.025 0.000 2.081 59 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 59 R C 2.335 178.715 176.300 0.134 0.000 1.131 59 R CA 1.594 57.736 56.100 0.071 0.000 0.960 59 R CB -0.386 29.928 30.300 0.023 0.000 0.856 59 R HN 0.563 nan 8.270 nan 0.000 0.436 60 K N -0.743 119.694 120.400 0.062 0.000 2.032 60 K HA -0.081 4.237 4.320 -0.002 0.000 0.209 60 K C 2.086 178.710 176.600 0.040 0.000 1.048 60 K CA 2.222 58.533 56.287 0.039 0.000 0.927 60 K CB -0.251 32.246 32.500 -0.004 0.000 0.712 60 K HN 0.158 nan 8.250 nan 0.000 0.441 61 T N 0.277 114.849 114.554 0.030 0.000 2.788 61 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 61 T C 1.156 175.906 174.700 0.083 0.000 1.044 61 T CA 1.127 63.234 62.100 0.012 0.000 1.139 61 T CB -0.227 68.627 68.868 -0.023 0.000 0.867 61 T HN 0.466 nan 8.240 nan 0.000 0.454 62 W N 2.237 123.516 121.300 -0.036 0.000 2.358 62 W HA -0.096 4.562 4.660 -0.002 0.000 0.303 62 W C 1.476 177.989 176.519 -0.010 0.000 1.208 62 W CA 1.099 58.436 57.345 -0.013 0.000 1.274 62 W CB -0.140 29.316 29.460 -0.007 0.000 1.138 62 W HN 0.399 nan 8.180 nan 0.000 0.515 63 E N -0.001 120.233 120.200 0.056 0.000 2.274 63 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 63 E C 2.215 178.742 176.600 -0.120 0.000 0.996 63 E CA 1.170 57.529 56.400 -0.068 0.000 0.840 63 E CB -0.257 29.476 29.700 0.055 0.000 0.772 63 E HN 0.042 nan 8.360 nan 0.000 0.491 64 S N 0.372 116.018 115.700 -0.091 0.000 2.489 64 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 64 S C 0.831 175.359 174.600 -0.119 0.000 0.995 64 S CA -0.032 58.109 58.200 -0.098 0.000 0.934 64 S CB -0.032 63.114 63.200 -0.092 0.000 0.771 64 S HN 0.071 nan 8.310 nan 0.000 0.522 65 I N 2.974 123.444 120.570 -0.166 0.000 2.352 65 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 65 I C -2.401 173.632 176.117 -0.141 0.000 1.036 65 I CA -2.523 58.690 61.300 -0.146 0.000 1.336 65 I CB 1.089 38.975 38.000 -0.191 0.000 1.407 65 I HN 0.037 nan 8.210 nan 0.000 0.497 66 P HA 0.022 nan 4.420 nan 0.000 0.261 66 P C 0.923 178.173 177.300 -0.083 0.000 1.183 66 P CA 0.076 63.186 63.100 0.017 0.000 0.761 66 P CB 0.501 32.336 31.700 0.225 0.000 0.785 67 L N 3.087 124.215 121.223 -0.158 0.000 2.103 67 L HA -0.343 3.996 4.340 -0.002 0.000 0.215 67 L C 2.436 179.173 176.870 -0.222 0.000 1.080 67 L CA 1.883 56.608 54.840 -0.191 0.000 0.764 67 L CB -0.996 40.974 42.059 -0.148 0.000 0.890 67 L HN 0.529 nan 8.230 nan 0.000 0.435 68 Q N -0.588 119.017 119.800 -0.325 0.000 2.197 68 Q HA -0.203 4.136 4.340 -0.002 0.000 0.207 68 Q C 1.328 176.937 176.000 -0.652 0.000 0.984 68 Q CA 1.753 57.221 55.803 -0.559 0.000 0.869 68 Q CB -0.388 27.844 28.738 -0.843 0.000 0.906 68 Q HN 0.488 nan 8.270 nan 0.000 0.426 69 F N 0.137 120.041 119.950 -0.077 0.000 2.654 69 F HA 0.358 4.883 4.527 -0.002 0.000 0.303 69 F C 0.547 176.293 175.800 -0.090 0.000 1.099 69 F CA -0.615 57.350 58.000 -0.059 0.000 1.270 69 F CB 0.599 39.576 39.000 -0.038 0.000 1.024 69 F HN -0.097 nan 8.300 nan 0.000 0.548 70 R N 2.773 123.238 120.500 -0.058 0.000 2.387 70 R HA 0.407 4.746 4.340 -0.002 0.000 0.314 70 R C -2.809 173.440 176.300 -0.086 0.000 0.958 70 R CA -1.683 54.312 56.100 -0.175 0.000 0.846 70 R CB 1.493 31.511 30.300 -0.469 0.000 1.147 70 R HN -0.086 nan 8.270 nan 0.000 0.447 71 P HA 0.166 nan 4.420 nan 0.000 0.278 71 P C -0.448 176.917 177.300 0.108 0.000 1.266 71 P CA -0.569 62.606 63.100 0.125 0.000 0.807 71 P CB 0.898 32.791 31.700 0.321 0.000 1.094 72 L N 0.993 122.303 121.223 0.145 0.000 2.597 72 L HA 0.068 4.406 4.340 -0.002 0.000 0.271 72 L C 1.079 177.990 176.870 0.070 0.000 1.157 72 L CA 0.161 55.070 54.840 0.114 0.000 0.928 72 L CB -0.721 41.415 42.059 0.129 0.000 1.216 72 L HN 0.280 nan 8.230 nan 0.000 0.481 73 K N 2.295 122.726 120.400 0.052 0.000 2.355 73 K HA 0.295 4.613 4.320 -0.002 0.000 0.270 73 K C 1.186 177.781 176.600 -0.009 0.000 1.003 73 K CA 0.386 56.687 56.287 0.023 0.000 0.957 73 K CB 0.524 33.038 32.500 0.024 0.000 0.939 73 K HN 0.790 nan 8.250 nan 0.000 0.482 74 G N 1.581 110.370 108.800 -0.019 0.000 2.155 74 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.257 74 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.257 74 G C -0.238 174.630 174.900 -0.054 0.000 0.983 74 G CA 0.297 45.370 45.100 -0.044 0.000 0.676 74 G HN 0.556 nan 8.290 nan 0.000 0.528 75 R N -1.051 119.429 120.500 -0.034 0.000 2.651 75 R HA 0.584 4.923 4.340 -0.002 0.000 0.278 75 R C -0.078 176.218 176.300 -0.007 0.000 1.010 75 R CA -1.012 55.069 56.100 -0.031 0.000 0.896 75 R CB 1.507 31.786 30.300 -0.035 0.000 1.211 75 R HN 0.162 nan 8.270 nan 0.000 0.456 76 I N 2.633 123.187 120.570 -0.026 0.000 2.436 76 I HA 0.092 4.261 4.170 -0.002 0.000 0.289 76 I C -0.018 176.125 176.117 0.044 0.000 1.083 76 I CA 0.141 61.435 61.300 -0.011 0.000 1.372 76 I CB 0.353 38.297 38.000 -0.093 0.000 1.408 76 I HN 0.403 nan 8.210 nan 0.000 0.516 77 N N 5.959 124.690 118.700 0.053 0.000 2.473 77 N HA 0.529 5.268 4.740 -0.002 0.000 0.291 77 N C -1.095 174.440 175.510 0.041 0.000 1.083 77 N CA -0.588 52.510 53.050 0.081 0.000 0.951 77 N CB 2.591 41.169 38.487 0.152 0.000 1.164 77 N HN 0.206 nan 8.380 nan 0.000 0.480 78 V N 2.275 122.215 119.914 0.043 0.000 2.567 78 V HA 0.198 4.317 4.120 -0.002 0.000 0.298 78 V C -0.287 175.779 176.094 -0.047 0.000 1.047 78 V CA -0.800 61.511 62.300 0.020 0.000 0.880 78 V CB 1.944 33.813 31.823 0.076 0.000 1.009 78 V HN 0.342 nan 8.190 nan 0.000 0.429 79 V N 5.761 125.576 119.914 -0.165 0.000 2.407 79 V HA 0.449 4.568 4.120 -0.002 0.000 0.278 79 V C 0.029 176.051 176.094 -0.120 0.000 1.037 79 V CA -0.554 61.629 62.300 -0.196 0.000 0.900 79 V CB 1.624 33.160 31.823 -0.478 0.000 0.983 79 V HN 0.582 nan 8.190 nan 0.000 0.459 80 I N 4.612 125.144 120.570 -0.064 0.000 2.352 80 I HA 0.507 4.676 4.170 -0.002 0.000 0.290 80 I C 0.341 176.430 176.117 -0.046 0.000 1.036 80 I CA 0.610 61.887 61.300 -0.038 0.000 1.336 80 I CB 0.805 38.798 38.000 -0.012 0.000 1.407 80 I HN 0.791 nan 8.210 nan 0.000 0.497 81 T N 5.994 120.518 114.554 -0.050 0.000 2.886 81 T HA 0.442 4.791 4.350 -0.002 0.000 0.330 81 T C 0.464 175.137 174.700 -0.045 0.000 1.488 81 T CA -0.566 61.506 62.100 -0.047 0.000 1.054 81 T CB 1.416 70.245 68.868 -0.064 0.000 1.348 81 T HN 0.689 nan 8.240 nan 0.000 0.489 82 R N 1.193 121.672 120.500 -0.035 0.000 2.279 82 R HA 0.262 4.600 4.340 -0.002 0.000 0.195 82 R C 0.182 176.461 176.300 -0.034 0.000 0.905 82 R CA -0.134 55.944 56.100 -0.036 0.000 1.044 82 R CB 0.141 30.427 30.300 -0.023 0.000 1.056 82 R HN 0.477 nan 8.270 nan 0.000 0.535 83 N N 2.445 121.128 118.700 -0.028 0.000 2.420 83 N HA 0.003 4.742 4.740 -0.002 0.000 0.249 83 N C -1.465 174.028 175.510 -0.029 0.000 1.033 83 N CA -0.288 52.749 53.050 -0.023 0.000 0.944 83 N CB 0.692 39.172 38.487 -0.013 0.000 1.113 83 N HN 0.018 nan 8.380 nan 0.000 0.502 84 E N 1.138 121.321 120.200 -0.029 0.000 2.267 84 E HA 0.327 4.676 4.350 -0.002 0.000 0.248 84 E C -0.205 176.383 176.600 -0.021 0.000 0.899 84 E CA -0.815 55.567 56.400 -0.031 0.000 0.764 84 E CB 0.944 30.620 29.700 -0.040 0.000 1.227 84 E HN 0.425 nan 8.360 nan 0.000 0.421 85 S N 2.753 118.445 115.700 -0.014 0.000 3.036 85 S HA 0.152 4.621 4.470 -0.002 0.000 0.194 85 S C 0.743 175.340 174.600 -0.005 0.000 0.797 85 S CA 0.220 58.416 58.200 -0.007 0.000 0.822 85 S CB -0.340 62.859 63.200 -0.002 0.000 0.810 85 S HN 0.468 nan 8.310 nan 0.000 0.629 86 L N 0.127 121.351 121.223 0.001 0.000 3.425 86 L HA 0.574 4.913 4.340 -0.002 0.000 0.330 86 L C -1.399 175.479 176.870 0.013 0.000 1.317 86 L CA -0.637 54.206 54.840 0.005 0.000 0.940 86 L CB -0.224 41.840 42.059 0.008 0.000 1.378 86 L HN -0.026 nan 8.230 nan 0.000 0.611 87 D N 2.864 123.269 120.400 0.009 0.000 2.383 87 D HA 0.166 4.804 4.640 -0.002 0.000 0.275 87 D C 0.576 176.890 176.300 0.024 0.000 1.344 87 D CA 0.610 54.624 54.000 0.022 0.000 0.984 87 D CB 0.948 41.740 40.800 -0.013 0.000 1.104 87 D HN 0.342 nan 8.370 nan 0.000 0.524 88 L N 1.296 122.551 121.223 0.054 0.000 2.468 88 L HA 0.441 4.780 4.340 -0.002 0.000 0.253 88 L C 1.405 178.322 176.870 0.078 0.000 1.237 88 L CA 0.046 54.918 54.840 0.054 0.000 0.823 88 L CB 0.371 42.465 42.059 0.059 0.000 1.124 88 L HN 0.461 nan 8.230 nan 0.000 0.504 89 G N -0.496 108.344 108.800 0.067 0.000 2.328 89 G HA2 0.113 4.072 3.960 -0.002 0.000 0.295 89 G HA3 0.113 4.072 3.960 -0.002 0.000 0.295 89 G C -1.416 173.513 174.900 0.049 0.000 1.413 89 G CA -0.760 44.390 45.100 0.084 0.000 0.817 89 G HN 0.618 nan 8.290 nan 0.000 0.546 90 N N 0.402 119.132 118.700 0.051 0.000 2.806 90 N HA 0.430 5.169 4.740 -0.002 0.000 0.315 90 N C 0.969 176.472 175.510 -0.012 0.000 1.738 90 N CA 0.204 53.268 53.050 0.024 0.000 0.993 90 N CB 1.009 39.519 38.487 0.037 0.000 1.324 90 N HN 1.570 nan 8.380 nan 0.000 0.493 91 G N 0.760 109.537 108.800 -0.039 0.000 2.157 91 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.248 91 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.248 91 G C 0.060 174.830 174.900 -0.218 0.000 0.979 91 G CA -0.471 44.576 45.100 -0.088 0.000 0.650 91 G HN 0.306 nan 8.290 nan 0.000 0.529 92 I N 3.598 124.063 120.570 -0.175 0.000 2.581 92 I HA 0.219 4.388 4.170 -0.002 0.000 0.285 92 I C 1.247 177.219 176.117 -0.243 0.000 1.129 92 I CA -0.666 60.481 61.300 -0.256 0.000 1.397 92 I CB 0.072 37.928 38.000 -0.240 0.000 1.399 92 I HN 0.156 nan 8.210 nan 0.000 0.537 93 H N 3.904 122.935 119.070 -0.066 0.000 2.913 93 H HA 0.162 4.717 4.556 -0.002 0.000 0.365 93 H C 0.290 175.542 175.328 -0.127 0.000 1.155 93 H CA 0.001 56.010 56.048 -0.066 0.000 1.417 93 H CB 0.726 30.482 29.762 -0.010 0.000 1.386 93 H HN 0.487 nan 8.280 nan 0.000 0.614 94 S N 0.028 115.750 115.700 0.036 0.000 2.672 94 S HA 0.630 5.098 4.470 -0.002 0.000 0.291 94 S C -1.046 173.533 174.600 -0.034 0.000 1.145 94 S CA -0.461 57.706 58.200 -0.055 0.000 1.013 94 S CB 0.507 63.656 63.200 -0.085 0.000 1.017 94 S HN 0.894 nan 8.310 nan 0.000 0.487 95 A N 3.831 126.630 122.820 -0.036 0.000 2.401 95 A HA 0.687 5.006 4.320 -0.002 0.000 0.310 95 A C 0.429 177.996 177.584 -0.028 0.000 1.075 95 A CA -0.880 51.147 52.037 -0.016 0.000 0.746 95 A CB 1.156 20.173 19.000 0.030 0.000 1.277 95 A HN 0.908 nan 8.150 nan 0.000 0.425 96 K N 0.161 120.528 120.400 -0.054 0.000 2.404 96 K HA 0.257 4.576 4.320 -0.002 0.000 0.194 96 K C 0.277 176.904 176.600 0.045 0.000 1.023 96 K CA 0.774 57.028 56.287 -0.056 0.000 1.094 96 K CB -0.049 32.355 32.500 -0.159 0.000 0.841 96 K HN 0.790 nan 8.250 nan 0.000 0.523 97 S N -0.818 114.958 115.700 0.128 0.000 2.615 97 S HA 0.169 4.638 4.470 -0.002 0.000 0.268 97 S C 0.135 174.808 174.600 0.122 0.000 1.146 97 S CA -0.988 57.305 58.200 0.155 0.000 0.818 97 S CB 0.847 64.207 63.200 0.266 0.000 1.111 97 S HN -0.002 nan 8.310 nan 0.000 0.465 98 L N 1.274 122.551 121.223 0.089 0.000 2.083 98 L HA 0.092 4.430 4.340 -0.002 0.000 0.209 98 L C 1.799 178.699 176.870 0.049 0.000 1.083 98 L CA 2.107 56.977 54.840 0.049 0.000 0.752 98 L CB -0.870 41.215 42.059 0.044 0.000 0.899 98 L HN 0.834 nan 8.230 nan 0.000 0.433 99 D N -2.083 118.367 120.400 0.084 0.000 2.194 99 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 99 D C 1.957 178.258 176.300 0.002 0.000 0.964 99 D CA 0.726 54.761 54.000 0.059 0.000 0.846 99 D CB -0.017 40.799 40.800 0.026 0.000 0.962 99 D HN 0.453 nan 8.370 nan 0.000 0.490 100 H N 0.631 119.729 119.070 0.048 0.000 2.423 100 H HA 0.047 4.602 4.556 -0.002 0.000 0.297 100 H C 1.997 177.328 175.328 0.007 0.000 1.075 100 H CA 1.081 57.145 56.048 0.027 0.000 1.342 100 H CB 0.188 29.959 29.762 0.015 0.000 1.395 100 H HN 0.081 nan 8.280 nan 0.000 0.530 101 A N 0.936 123.823 122.820 0.110 0.000 1.898 101 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 101 A C 2.660 180.229 177.584 -0.025 0.000 1.181 101 A CA 0.774 52.829 52.037 0.030 0.000 0.620 101 A CB -0.718 18.289 19.000 0.013 0.000 0.819 101 A HN 0.264 nan 8.150 nan 0.000 0.442 102 L N 0.111 121.323 121.223 -0.018 0.000 2.056 102 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 102 L C 2.734 179.624 176.870 0.033 0.000 1.078 102 L CA 1.690 56.487 54.840 -0.071 0.000 0.749 102 L CB -0.749 41.364 42.059 0.090 0.000 0.901 102 L HN 0.654 nan 8.230 nan 0.000 0.433 103 E N 0.353 120.625 120.200 0.119 0.000 2.106 103 E HA -0.257 4.091 4.350 -0.002 0.000 0.192 103 E C 2.231 178.880 176.600 0.082 0.000 0.984 103 E CA 1.068 57.560 56.400 0.154 0.000 0.806 103 E CB -0.456 29.307 29.700 0.104 0.000 0.750 103 E HN 0.319 nan 8.360 nan 0.000 0.458 104 L N 1.288 122.522 121.223 0.019 0.000 2.046 104 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 104 L C 2.286 179.089 176.870 -0.112 0.000 1.077 104 L CA 1.483 56.290 54.840 -0.056 0.000 0.747 104 L CB -0.325 41.686 42.059 -0.080 0.000 0.896 104 L HN 0.129 nan 8.230 nan 0.000 0.432 105 L N -2.027 119.127 121.223 -0.115 0.000 2.027 105 L HA -0.218 4.120 4.340 -0.002 0.000 0.206 105 L C 2.417 179.301 176.870 0.023 0.000 1.074 105 L CA 1.141 55.946 54.840 -0.058 0.000 0.745 105 L CB -0.816 41.106 42.059 -0.229 0.000 0.898 105 L HN 0.215 nan 8.230 nan 0.000 0.433 106 Y N -0.311 120.034 120.300 0.075 0.000 2.352 106 Y HA -0.175 4.374 4.550 -0.002 0.000 0.292 106 Y C 2.766 178.686 175.900 0.034 0.000 1.136 106 Y CA 1.008 59.147 58.100 0.065 0.000 1.227 106 Y CB -0.462 38.021 38.460 0.038 0.000 0.991 106 Y HN 0.098 nan 8.280 nan 0.000 0.545 107 R N -0.592 119.985 120.500 0.128 0.000 2.080 107 R HA -0.073 4.265 4.340 -0.002 0.000 0.222 107 R C 1.852 178.117 176.300 -0.058 0.000 1.107 107 R CA 1.603 57.724 56.100 0.035 0.000 0.980 107 R CB -0.185 30.120 30.300 0.008 0.000 0.879 107 R HN 0.155 nan 8.270 nan 0.000 0.439 108 T N -0.359 114.097 114.554 -0.163 0.000 2.904 108 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 108 T C -0.135 174.218 174.700 -0.578 0.000 1.059 108 T CA 1.105 62.947 62.100 -0.430 0.000 1.137 108 T CB -0.070 68.376 68.868 -0.703 0.000 0.879 108 T HN 0.220 nan 8.240 nan 0.000 0.467 109 Y N 1.396 121.693 120.300 -0.005 0.000 2.747 109 Y HA 0.590 5.139 4.550 -0.002 0.000 0.362 109 Y C 0.872 176.807 175.900 0.058 0.000 1.026 109 Y CA -1.295 56.819 58.100 0.024 0.000 1.135 109 Y CB 0.362 38.830 38.460 0.014 0.000 1.175 109 Y HN 0.080 nan 8.280 nan 0.000 0.643 110 G N 0.024 108.899 108.800 0.125 0.000 2.537 110 G HA2 0.251 4.210 3.960 -0.002 0.000 0.297 110 G HA3 0.251 4.210 3.960 -0.002 0.000 0.297 110 G C 0.887 175.844 174.900 0.096 0.000 1.310 110 G CA -0.261 44.906 45.100 0.112 0.000 1.027 110 G HN 0.452 nan 8.290 nan 0.000 0.505 111 S N -1.786 113.957 115.700 0.072 0.000 2.537 111 S HA -0.112 4.356 4.470 -0.002 0.000 0.240 111 S C 1.530 176.157 174.600 0.044 0.000 0.981 111 S CA 1.702 59.936 58.200 0.056 0.000 0.948 111 S CB -0.021 63.202 63.200 0.039 0.000 0.759 111 S HN 0.703 nan 8.310 nan 0.000 0.531 112 E N 0.906 121.130 120.200 0.040 0.000 2.364 112 E HA 0.158 4.507 4.350 -0.002 0.000 0.196 112 E C 0.580 177.199 176.600 0.032 0.000 0.990 112 E CA -0.135 56.281 56.400 0.028 0.000 0.886 112 E CB 0.312 30.022 29.700 0.016 0.000 0.866 112 E HN 0.484 nan 8.360 nan 0.000 0.493 113 S N -0.356 115.372 115.700 0.047 0.000 2.573 113 S HA -0.019 4.450 4.470 -0.002 0.000 0.277 113 S C 1.106 175.750 174.600 0.075 0.000 1.346 113 S CA 0.313 58.548 58.200 0.058 0.000 1.034 113 S CB 1.382 64.639 63.200 0.096 0.000 0.879 113 S HN 0.216 nan 8.310 nan 0.000 0.528 114 S N 2.365 118.109 115.700 0.073 0.000 2.371 114 S HA 0.051 4.520 4.470 -0.002 0.000 0.224 114 S C 0.386 175.041 174.600 0.091 0.000 1.029 114 S CA 0.569 58.809 58.200 0.067 0.000 0.978 114 S CB -0.080 63.153 63.200 0.054 0.000 0.833 114 S HN 0.551 nan 8.310 nan 0.000 0.466 115 V N 3.539 123.546 119.914 0.155 0.000 2.407 115 V HA 0.473 4.592 4.120 -0.002 0.000 0.278 115 V C -0.556 175.641 176.094 0.173 0.000 1.037 115 V CA -0.659 61.734 62.300 0.156 0.000 0.900 115 V CB 1.579 33.529 31.823 0.211 0.000 0.983 115 V HN 0.354 nan 8.190 nan 0.000 0.459 116 Q N 3.731 123.569 119.800 0.063 0.000 2.274 116 Q HA 0.577 4.916 4.340 -0.002 0.000 0.260 116 Q C -0.480 175.491 176.000 -0.049 0.000 0.974 116 Q CA -0.602 55.228 55.803 0.045 0.000 0.876 116 Q CB 2.802 31.569 28.738 0.048 0.000 1.297 116 Q HN 0.629 nan 8.270 nan 0.000 0.446 117 I N 1.741 122.273 120.570 -0.063 0.000 2.529 117 I HA 0.053 4.222 4.170 -0.002 0.000 0.284 117 I C 1.570 177.663 176.117 -0.040 0.000 1.082 117 I CA 0.086 61.317 61.300 -0.115 0.000 1.406 117 I CB 0.541 38.460 38.000 -0.135 0.000 1.405 117 I HN 0.668 nan 8.210 nan 0.000 0.548 118 N N 5.314 123.983 118.700 -0.051 0.000 2.531 118 N HA 0.204 4.943 4.740 -0.002 0.000 0.223 118 N C 0.297 175.795 175.510 -0.021 0.000 1.023 118 N CA -0.140 52.893 53.050 -0.029 0.000 1.124 118 N CB 0.661 39.116 38.487 -0.052 0.000 1.427 118 N HN 0.492 nan 8.380 nan 0.000 0.558 119 R N 0.455 120.941 120.500 -0.023 0.000 2.778 119 R HA 0.502 4.841 4.340 -0.002 0.000 0.277 119 R C -0.896 175.350 176.300 -0.090 0.000 0.977 119 R CA -0.727 55.330 56.100 -0.073 0.000 0.950 119 R CB 2.186 32.410 30.300 -0.127 0.000 1.165 119 R HN 0.288 nan 8.270 nan 0.000 0.474 120 I N 3.040 123.500 120.570 -0.182 0.000 2.362 120 I HA 0.323 4.492 4.170 -0.002 0.000 0.289 120 I C -0.666 175.318 176.117 -0.221 0.000 0.994 120 I CA -0.406 60.824 61.300 -0.117 0.000 1.158 120 I CB 0.936 38.882 38.000 -0.091 0.000 1.315 120 I HN 0.440 nan 8.210 nan 0.000 0.451 121 F N 4.909 124.905 119.950 0.077 0.000 2.480 121 F HA 0.474 5.000 4.527 -0.002 0.000 0.329 121 F C 0.311 176.185 175.800 0.123 0.000 1.091 121 F CA -0.860 57.213 58.000 0.122 0.000 0.972 121 F CB 2.017 41.094 39.000 0.128 0.000 1.150 121 F HN 0.006 nan 8.300 nan 0.000 0.467 122 V N 5.048 125.168 119.914 0.342 0.000 2.328 122 V HA 0.221 4.340 4.120 -0.002 0.000 0.278 122 V C 0.667 176.995 176.094 0.390 0.000 1.021 122 V CA -0.354 62.111 62.300 0.276 0.000 0.838 122 V CB 1.040 33.012 31.823 0.248 0.000 0.999 122 V HN 0.757 nan 8.190 nan 0.000 0.447 123 I N 1.867 122.620 120.570 0.305 0.000 4.018 123 I HA 0.750 4.919 4.170 -0.002 0.000 0.337 123 I C 0.606 176.787 176.117 0.107 0.000 1.327 123 I CA 0.018 61.521 61.300 0.338 0.000 1.100 123 I CB 0.631 38.888 38.000 0.428 0.000 1.025 123 I HN 0.612 nan 8.210 nan 0.000 0.396 124 G N -0.034 108.642 108.800 -0.207 0.000 2.404 124 G HA2 0.479 4.438 3.960 -0.002 0.000 0.298 124 G HA3 0.479 4.438 3.960 -0.002 0.000 0.298 124 G C -0.550 174.000 174.900 -0.584 0.000 1.577 124 G CA -0.120 44.683 45.100 -0.494 0.000 0.847 124 G HN 0.763 nan 8.290 nan 0.000 0.598 125 G N -1.017 107.420 108.800 -0.605 0.000 3.225 125 G HA2 0.438 4.396 3.960 -0.002 0.000 0.686 125 G HA3 0.438 4.396 3.960 -0.002 0.000 0.686 125 G C 0.877 175.543 174.900 -0.390 0.000 1.105 125 G CA 0.736 45.623 45.100 -0.356 0.000 0.831 125 G HN 2.192 nan 8.290 nan 0.000 0.578 126 A N 1.604 124.370 122.820 -0.091 0.000 1.933 126 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 126 A C 2.245 179.822 177.584 -0.012 0.000 1.175 126 A CA 2.458 54.535 52.037 0.067 0.000 0.628 126 A CB -0.336 18.712 19.000 0.080 0.000 0.814 126 A HN 1.059 nan 8.150 nan 0.000 0.444 127 Q N -0.849 118.923 119.800 -0.047 0.000 2.020 127 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 127 Q C 2.060 178.035 176.000 -0.042 0.000 0.982 127 Q CA 1.459 57.240 55.803 -0.036 0.000 0.838 127 Q CB -0.211 28.509 28.738 -0.030 0.000 0.899 127 Q HN 0.561 nan 8.270 nan 0.000 0.423 128 L N -0.084 121.088 121.223 -0.085 0.000 2.083 128 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 128 L C 1.945 178.813 176.870 -0.004 0.000 1.083 128 L CA 1.738 56.538 54.840 -0.066 0.000 0.752 128 L CB -0.700 41.289 42.059 -0.116 0.000 0.899 128 L HN 0.401 nan 8.230 nan 0.000 0.433 129 Y N 0.578 120.852 120.300 -0.044 0.000 2.224 129 Y HA -0.260 4.289 4.550 -0.002 0.000 0.289 129 Y C 2.726 178.504 175.900 -0.204 0.000 1.146 129 Y CA 1.483 59.520 58.100 -0.105 0.000 1.182 129 Y CB -0.665 37.683 38.460 -0.187 0.000 0.983 129 Y HN 0.222 nan 8.280 nan 0.000 0.524 130 K N 0.091 120.471 120.400 -0.032 0.000 2.057 130 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 130 K C 2.263 178.849 176.600 -0.023 0.000 1.049 130 K CA 1.315 57.548 56.287 -0.090 0.000 0.931 130 K CB -0.245 32.215 32.500 -0.067 0.000 0.714 130 K HN 0.207 nan 8.250 nan 0.000 0.440 131 A N 0.858 123.689 122.820 0.018 0.000 1.930 131 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 131 A C 2.294 179.935 177.584 0.096 0.000 1.175 131 A CA 1.662 53.732 52.037 0.055 0.000 0.627 131 A CB -0.696 18.338 19.000 0.058 0.000 0.815 131 A HN 0.488 nan 8.150 nan 0.000 0.443 132 A N -0.764 122.114 122.820 0.096 0.000 1.873 132 A HA -0.103 4.216 4.320 -0.002 0.000 0.215 132 A C 2.116 179.780 177.584 0.133 0.000 1.186 132 A CA 1.889 54.002 52.037 0.127 0.000 0.616 132 A CB -0.503 18.585 19.000 0.146 0.000 0.823 132 A HN 0.389 nan 8.150 nan 0.000 0.442 133 M N 0.297 119.935 119.600 0.063 0.000 2.195 133 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 133 M C 0.854 177.204 176.300 0.083 0.000 1.066 133 M CA 1.353 56.679 55.300 0.044 0.000 1.089 133 M CB -1.320 31.216 32.600 -0.108 0.000 1.377 133 M HN 0.354 nan 8.290 nan 0.000 0.411 134 D N -1.731 118.715 120.400 0.077 0.000 2.348 134 D HA -0.020 4.619 4.640 -0.002 0.000 0.211 134 D C 0.507 176.860 176.300 0.089 0.000 0.998 134 D CA 0.332 54.377 54.000 0.075 0.000 0.873 134 D CB -0.331 40.501 40.800 0.053 0.000 0.925 134 D HN 0.411 nan 8.370 nan 0.000 0.524 135 H N 1.711 120.812 119.070 0.051 0.000 2.722 135 H HA 0.073 4.628 4.556 -0.002 0.000 0.328 135 H C -1.293 174.065 175.328 0.050 0.000 1.067 135 H CA -1.199 54.878 56.048 0.049 0.000 1.447 135 H CB 1.485 31.280 29.762 0.055 0.000 1.469 135 H HN -0.160 nan 8.280 nan 0.000 0.544 136 P HA -0.113 nan 4.420 nan 0.000 0.234 136 P C 0.291 177.664 177.300 0.121 0.000 1.167 136 P CA 0.948 64.044 63.100 -0.006 0.000 0.763 136 P CB 0.414 32.058 31.700 -0.093 0.000 0.835 137 K N -0.757 119.866 120.400 0.372 0.000 2.367 137 K HA 0.152 4.471 4.320 -0.002 0.000 0.194 137 K C 0.847 177.553 176.600 0.176 0.000 1.027 137 K CA -0.324 56.128 56.287 0.275 0.000 1.075 137 K CB 0.170 32.857 32.500 0.312 0.000 0.845 137 K HN 0.201 nan 8.250 nan 0.000 0.529 138 L N 3.697 125.040 121.223 0.200 0.000 2.369 138 L HA 0.052 4.390 4.340 -0.002 0.000 0.279 138 L C -0.124 176.841 176.870 0.159 0.000 1.108 138 L CA 0.965 55.903 54.840 0.163 0.000 0.852 138 L CB 0.495 42.675 42.059 0.202 0.000 1.169 138 L HN 0.174 nan 8.230 nan 0.000 0.452 139 D N 4.030 124.504 120.400 0.124 0.000 2.539 139 D HA 0.131 4.770 4.640 -0.002 0.000 0.232 139 D C 0.323 176.713 176.300 0.149 0.000 1.256 139 D CA -0.223 53.816 54.000 0.064 0.000 0.810 139 D CB 0.484 41.282 40.800 -0.004 0.000 1.090 139 D HN 0.478 nan 8.370 nan 0.000 0.519 140 R N 0.243 120.861 120.500 0.198 0.000 2.584 140 R HA 0.619 4.957 4.340 -0.002 0.000 0.276 140 R C -1.785 174.530 176.300 0.025 0.000 1.046 140 R CA -0.648 55.510 56.100 0.097 0.000 0.906 140 R CB 1.533 31.692 30.300 -0.236 0.000 1.215 140 R HN -0.035 nan 8.270 nan 0.000 0.449 141 I N 4.941 125.500 120.570 -0.018 0.000 2.468 141 I HA 0.310 4.479 4.170 -0.002 0.000 0.285 141 I C -0.538 175.577 176.117 -0.005 0.000 1.039 141 I CA -0.926 60.262 61.300 -0.188 0.000 1.074 141 I CB 1.984 39.565 38.000 -0.699 0.000 1.228 141 I HN 0.436 nan 8.210 nan 0.000 0.436 142 M N 5.834 125.471 119.600 0.062 0.000 2.151 142 M HA 0.454 4.932 4.480 -0.002 0.000 0.349 142 M C 0.028 176.452 176.300 0.207 0.000 1.284 142 M CA -0.333 55.095 55.300 0.214 0.000 1.173 142 M CB 0.495 33.279 32.600 0.308 0.000 1.469 142 M HN 0.566 nan 8.290 nan 0.000 0.439 143 A N 3.014 125.981 122.820 0.245 0.000 2.330 143 A HA 0.792 5.111 4.320 -0.002 0.000 0.327 143 A C -0.110 177.593 177.584 0.198 0.000 1.155 143 A CA -0.508 51.630 52.037 0.169 0.000 0.803 143 A CB 0.793 19.903 19.000 0.183 0.000 1.208 143 A HN 0.638 nan 8.150 nan 0.000 0.477 144 T N 4.015 118.622 114.554 0.089 0.000 2.821 144 T HA 0.381 4.730 4.350 -0.002 0.000 0.307 144 T C -0.099 174.458 174.700 -0.239 0.000 1.034 144 T CA -0.184 61.906 62.100 -0.016 0.000 0.953 144 T CB -0.048 68.815 68.868 -0.008 0.000 0.968 144 T HN 0.416 nan 8.240 nan 0.000 0.462 145 I N 4.497 124.886 120.570 -0.301 0.000 2.371 145 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 145 I C 0.371 176.047 176.117 -0.735 0.000 1.028 145 I CA -0.781 60.204 61.300 -0.526 0.000 1.345 145 I CB 0.396 38.062 38.000 -0.557 0.000 1.407 145 I HN 0.580 nan 8.210 nan 0.000 0.501 146 I N 7.198 127.327 120.570 -0.734 0.000 2.328 146 I HA 0.135 4.304 4.170 -0.002 0.000 0.287 146 I C -0.566 175.198 176.117 -0.588 0.000 1.012 146 I CA -0.746 60.147 61.300 -0.679 0.000 1.195 146 I CB 0.627 38.116 38.000 -0.852 0.000 1.350 146 I HN 0.343 nan 8.210 nan 0.000 0.464 147 Y N 5.883 126.069 120.300 -0.191 0.000 2.734 147 Y HA 0.297 4.845 4.550 -0.002 0.000 0.353 147 Y C 0.335 176.144 175.900 -0.152 0.000 1.244 147 Y CA -0.338 57.672 58.100 -0.150 0.000 1.950 147 Y CB -0.456 37.943 38.460 -0.101 0.000 2.028 147 Y HN 0.420 nan 8.280 nan 0.000 0.421 148 K N 0.654 120.974 120.400 -0.132 0.000 2.579 148 K HA 0.159 4.478 4.320 -0.002 0.000 0.257 148 K C -1.597 174.898 176.600 -0.174 0.000 0.950 148 K CA -0.438 55.739 56.287 -0.183 0.000 0.862 148 K CB 0.921 33.144 32.500 -0.463 0.000 1.317 148 K HN 0.003 nan 8.250 nan 0.000 0.436 149 D N 4.892 125.247 120.400 -0.075 0.000 2.801 149 D HA 0.167 4.806 4.640 -0.002 0.000 0.232 149 D C -0.139 176.167 176.300 0.010 0.000 1.128 149 D CA -0.167 53.828 54.000 -0.009 0.000 1.003 149 D CB -0.518 40.303 40.800 0.035 0.000 1.110 149 D HN 0.527 nan 8.370 nan 0.000 0.477 150 I N 1.447 121.990 120.570 -0.045 0.000 2.710 150 I HA -0.055 4.114 4.170 -0.002 0.000 0.286 150 I C 1.313 177.498 176.117 0.113 0.000 1.181 150 I CA -0.090 61.216 61.300 0.010 0.000 1.430 150 I CB 0.475 38.474 38.000 -0.001 0.000 1.367 150 I HN 0.220 nan 8.210 nan 0.000 0.577 151 H N 5.696 124.785 119.070 0.031 0.000 3.004 151 H HA 0.161 4.716 4.556 -0.002 0.000 0.316 151 H C -0.992 174.322 175.328 -0.023 0.000 1.014 151 H CA -0.166 55.906 56.048 0.039 0.000 1.454 151 H CB 0.621 30.408 29.762 0.041 0.000 1.472 151 H HN 0.592 nan 8.280 nan 0.000 0.571 152 C N 4.152 123.235 119.300 -0.362 0.000 2.994 152 C HA 0.088 4.547 4.460 -0.002 0.000 0.304 152 C C 0.617 175.294 174.990 -0.522 0.000 1.273 152 C CA -0.622 58.069 59.018 -0.545 0.000 1.537 152 C CB 1.786 29.098 27.740 -0.712 0.000 2.001 152 C HN 0.972 nan 8.230 nan 0.000 0.471 153 D N -0.367 119.786 120.400 -0.412 0.000 2.441 153 D HA 0.219 4.858 4.640 -0.002 0.000 0.210 153 D C -0.141 176.125 176.300 -0.056 0.000 1.102 153 D CA 0.250 54.166 54.000 -0.140 0.000 0.840 153 D CB 0.173 40.904 40.800 -0.116 0.000 0.990 153 D HN 0.228 nan 8.370 nan 0.000 0.505 154 V N 0.661 120.406 119.914 -0.281 0.000 2.656 154 V HA 0.539 4.658 4.120 -0.002 0.000 0.307 154 V C -1.158 174.737 176.094 -0.332 0.000 1.051 154 V CA -0.824 61.404 62.300 -0.119 0.000 0.893 154 V CB 1.782 33.549 31.823 -0.094 0.000 0.999 154 V HN -0.064 nan 8.190 nan 0.000 0.426 155 F N 2.218 122.216 119.950 0.081 0.000 2.611 155 F HA 0.586 5.112 4.527 -0.002 0.000 0.324 155 F C -0.300 175.617 175.800 0.194 0.000 1.061 155 F CA -0.978 57.113 58.000 0.151 0.000 0.954 155 F CB 1.535 40.614 39.000 0.131 0.000 1.301 155 F HN 0.414 nan 8.300 nan 0.000 0.482 156 F N 5.061 125.193 119.950 0.302 0.000 2.495 156 F HA 0.270 4.796 4.527 -0.002 0.000 0.365 156 F C -1.115 174.753 175.800 0.113 0.000 1.090 156 F CA -2.082 56.033 58.000 0.191 0.000 1.235 156 F CB 0.828 39.951 39.000 0.205 0.000 1.119 156 F HN 0.244 nan 8.300 nan 0.000 0.562 157 P HA -0.096 nan 4.420 nan 0.000 0.225 157 P C -0.318 176.821 177.300 -0.269 0.000 1.148 157 P CA 1.142 64.053 63.100 -0.315 0.000 0.779 157 P CB 0.536 32.030 31.700 -0.344 0.000 0.780 158 L N -0.498 120.551 121.223 -0.290 0.000 2.470 158 L HA 0.346 4.685 4.340 -0.002 0.000 0.268 158 L C -0.249 176.522 176.870 -0.166 0.000 0.964 158 L CA -0.763 53.949 54.840 -0.214 0.000 0.839 158 L CB 2.158 44.004 42.059 -0.356 0.000 1.276 158 L HN -0.387 nan 8.230 nan 0.000 0.403 159 K N 5.616 125.784 120.400 -0.388 0.000 2.686 159 K HA 0.043 4.362 4.320 -0.002 0.000 0.244 159 K C 0.823 177.290 176.600 -0.222 0.000 1.262 159 K CA 0.045 55.909 56.287 -0.705 0.000 1.199 159 K CB -0.452 31.747 32.500 -0.502 0.000 1.428 159 K HN 0.582 nan 8.250 nan 0.000 0.247 160 F N -0.290 119.417 119.950 -0.405 0.000 2.287 160 F HA -0.162 4.364 4.527 -0.002 0.000 0.301 160 F C 1.221 176.792 175.800 -0.382 0.000 1.069 160 F CA 0.774 58.467 58.000 -0.512 0.000 1.372 160 F CB -0.333 37.996 39.000 -1.119 0.000 1.056 160 F HN 0.054 nan 8.300 nan 0.000 0.523 161 R N 0.208 120.168 120.500 -0.900 0.000 2.317 161 R HA 0.108 4.447 4.340 -0.002 0.000 0.208 161 R C -0.387 175.854 176.300 -0.099 0.000 0.914 161 R CA 0.016 55.627 56.100 -0.814 0.000 1.060 161 R CB -0.395 29.304 30.300 -1.002 0.000 1.015 161 R HN 0.259 nan 8.270 nan 0.000 0.498 162 D N 0.785 121.229 120.400 0.073 0.000 2.354 162 D HA 0.020 4.659 4.640 -0.002 0.000 0.247 162 D C 0.885 177.305 176.300 0.202 0.000 1.138 162 D CA -0.149 53.947 54.000 0.160 0.000 0.958 162 D CB 0.989 41.891 40.800 0.169 0.000 1.144 162 D HN -0.185 nan 8.370 nan 0.000 0.458 163 K N 0.900 121.389 120.400 0.147 0.000 2.103 163 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 163 K C 1.432 178.089 176.600 0.095 0.000 1.048 163 K CA 1.471 57.834 56.287 0.126 0.000 0.930 163 K CB 0.085 32.633 32.500 0.081 0.000 0.716 163 K HN 0.562 nan 8.250 nan 0.000 0.444 164 E N -1.135 119.093 120.200 0.045 0.000 2.204 164 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 164 E C 0.927 177.394 176.600 -0.222 0.000 0.990 164 E CA 1.099 57.427 56.400 -0.120 0.000 0.821 164 E CB -0.281 29.298 29.700 -0.201 0.000 0.750 164 E HN 0.496 nan 8.360 nan 0.000 0.477 165 W N 1.442 122.829 121.300 0.146 0.000 3.132 165 W HA 0.202 4.861 4.660 -0.002 0.000 0.364 165 W C 1.915 178.607 176.519 0.289 0.000 1.129 165 W CA 0.206 57.691 57.345 0.235 0.000 1.815 165 W CB 0.706 30.363 29.460 0.328 0.000 1.099 165 W HN 0.115 nan 8.180 nan 0.000 0.605 166 S N -0.650 115.280 115.700 0.383 0.000 2.442 166 S HA -0.199 4.270 4.470 -0.002 0.000 0.236 166 S C 1.871 176.638 174.600 0.278 0.000 1.007 166 S CA 1.479 59.895 58.200 0.360 0.000 0.965 166 S CB -0.690 62.665 63.200 0.258 0.000 0.773 166 S HN 0.197 nan 8.310 nan 0.000 0.504 167 S N 0.613 116.434 115.700 0.201 0.000 2.478 167 S HA 0.145 4.614 4.470 -0.002 0.000 0.222 167 S C 1.628 176.309 174.600 0.135 0.000 1.008 167 S CA 0.467 58.746 58.200 0.132 0.000 0.928 167 S CB -0.400 62.840 63.200 0.067 0.000 0.781 167 S HN 0.363 nan 8.310 nan 0.000 0.518 168 V N -0.483 119.556 119.914 0.209 0.000 2.436 168 V HA 0.218 4.336 4.120 -0.002 0.000 0.240 168 V C 0.503 176.582 176.094 -0.026 0.000 1.040 168 V CA 0.311 62.666 62.300 0.091 0.000 1.052 168 V CB -0.460 31.505 31.823 0.235 0.000 0.707 168 V HN 0.546 nan 8.190 nan 0.000 0.469 169 W N 1.376 122.909 121.300 0.389 0.000 2.391 169 W HA 0.545 5.204 4.660 -0.002 0.000 0.311 169 W C 0.007 176.850 176.519 0.540 0.000 1.087 169 W CA -0.510 57.108 57.345 0.455 0.000 1.209 169 W CB 0.886 30.652 29.460 0.510 0.000 1.273 169 W HN -0.138 nan 8.180 nan 0.000 0.482 170 K N 2.983 123.755 120.400 0.619 0.000 2.316 170 K HA 0.340 4.659 4.320 -0.002 0.000 0.251 170 K C -0.833 175.715 176.600 -0.086 0.000 0.934 170 K CA -1.315 55.126 56.287 0.257 0.000 0.802 170 K CB 2.402 34.968 32.500 0.110 0.000 1.171 170 K HN 0.400 nan 8.250 nan 0.000 0.426 171 K N 2.760 122.761 120.400 -0.665 0.000 2.227 171 K HA 0.098 4.417 4.320 -0.002 0.000 0.280 171 K C -0.262 176.082 176.600 -0.426 0.000 1.041 171 K CA -0.275 55.378 56.287 -1.057 0.000 0.905 171 K CB 0.776 32.432 32.500 -1.407 0.000 1.068 171 K HN 0.370 nan 8.250 nan 0.000 0.470 172 E N 2.990 123.017 120.200 -0.288 0.000 2.345 172 E HA 0.117 4.466 4.350 -0.002 0.000 0.259 172 E C -0.367 176.173 176.600 -0.100 0.000 1.117 172 E CA -0.226 56.093 56.400 -0.134 0.000 0.913 172 E CB 0.818 30.472 29.700 -0.077 0.000 1.057 172 E HN 0.488 nan 8.360 nan 0.000 0.432 173 K N 0.517 120.885 120.400 -0.052 0.000 2.219 173 K HA 0.004 4.323 4.320 -0.002 0.000 0.258 173 K C 1.082 177.674 176.600 -0.014 0.000 1.008 173 K CA -0.125 56.148 56.287 -0.025 0.000 0.928 173 K CB 0.381 32.873 32.500 -0.013 0.000 0.983 173 K HN 0.449 nan 8.250 nan 0.000 0.484 174 H N 1.089 120.071 119.070 -0.147 0.000 2.387 174 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 174 H C 1.843 177.105 175.328 -0.110 0.000 1.090 174 H CA 2.454 58.384 56.048 -0.196 0.000 1.332 174 H CB 0.105 29.534 29.762 -0.556 0.000 1.386 174 H HN 0.689 nan 8.280 nan 0.000 0.516 175 S N -0.574 115.083 115.700 -0.072 0.000 2.399 175 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 175 S C 1.667 176.230 174.600 -0.061 0.000 1.022 175 S CA 1.358 59.516 58.200 -0.070 0.000 0.983 175 S CB -0.009 63.182 63.200 -0.015 0.000 0.803 175 S HN 0.433 nan 8.310 nan 0.000 0.480 176 D N 1.399 121.777 120.400 -0.037 0.000 2.194 176 D HA 0.081 4.720 4.640 -0.002 0.000 0.204 176 D C 1.898 178.219 176.300 0.035 0.000 0.964 176 D CA 0.597 54.602 54.000 0.009 0.000 0.846 176 D CB -0.317 40.490 40.800 0.013 0.000 0.962 176 D HN 0.403 nan 8.370 nan 0.000 0.490 177 L N 1.185 122.389 121.223 -0.031 0.000 1.976 177 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 177 L C 2.134 179.010 176.870 0.011 0.000 1.071 177 L CA 1.605 56.452 54.840 0.013 0.000 0.746 177 L CB -0.141 41.880 42.059 -0.063 0.000 0.890 177 L HN -0.112 nan 8.230 nan 0.000 0.432 178 E N -0.599 119.499 120.200 -0.170 0.000 2.097 178 E HA -0.276 4.073 4.350 -0.002 0.000 0.196 178 E C 2.244 178.793 176.600 -0.086 0.000 1.000 178 E CA 1.540 57.847 56.400 -0.154 0.000 0.804 178 E CB -0.179 29.401 29.700 -0.201 0.000 0.740 178 E HN 0.560 nan 8.360 nan 0.000 0.454 179 S N -0.219 115.464 115.700 -0.029 0.000 2.382 179 S HA -0.193 4.276 4.470 -0.002 0.000 0.228 179 S C 1.578 176.205 174.600 0.045 0.000 1.027 179 S CA 1.271 59.474 58.200 0.005 0.000 0.991 179 S CB -0.254 62.968 63.200 0.037 0.000 0.823 179 S HN 0.525 nan 8.310 nan 0.000 0.469 180 W N 1.276 122.549 121.300 -0.045 0.000 2.453 180 W HA 0.102 4.761 4.660 -0.002 0.000 0.289 180 W C 1.874 178.385 176.519 -0.013 0.000 1.215 180 W CA 0.800 58.144 57.345 -0.002 0.000 1.297 180 W CB -0.254 29.218 29.460 0.020 0.000 1.113 180 W HN 0.084 nan 8.180 nan 0.000 0.551 181 V N 1.112 121.047 119.914 0.035 0.000 2.809 181 V HA 0.039 4.158 4.120 -0.002 0.000 0.256 181 V C 1.981 177.680 176.094 -0.657 0.000 1.080 181 V CA 1.758 63.934 62.300 -0.206 0.000 1.102 181 V CB -1.175 30.599 31.823 -0.082 0.000 0.705 181 V HN 0.523 nan 8.190 nan 0.000 0.475 182 G N 1.056 109.529 108.800 -0.544 0.000 2.184 182 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.264 182 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.264 182 G C 0.385 174.816 174.900 -0.782 0.000 0.975 182 G CA 0.813 45.457 45.100 -0.759 0.000 0.642 182 G HN 0.884 nan 8.290 nan 0.000 0.536 183 T N -3.087 111.123 114.554 -0.574 0.000 2.841 183 T HA 0.668 5.017 4.350 -0.002 0.000 0.296 183 T C -0.566 174.025 174.700 -0.182 0.000 1.166 183 T CA -0.448 61.442 62.100 -0.350 0.000 1.007 183 T CB 2.289 70.935 68.868 -0.370 0.000 1.253 183 T HN 0.413 nan 8.240 nan 0.000 0.511 184 K N 1.057 121.402 120.400 -0.092 0.000 2.349 184 K HA 0.543 4.862 4.320 -0.002 0.000 0.288 184 K C -0.977 175.641 176.600 0.030 0.000 1.058 184 K CA -0.354 55.922 56.287 -0.018 0.000 0.953 184 K CB 0.071 32.582 32.500 0.019 0.000 0.997 184 K HN 0.542 nan 8.250 nan 0.000 0.477 185 V N 7.054 127.018 119.914 0.084 0.000 2.628 185 V HA 0.382 4.501 4.120 -0.002 0.000 0.306 185 V C -2.253 174.070 176.094 0.383 0.000 1.045 185 V CA -2.447 59.964 62.300 0.185 0.000 0.905 185 V CB 1.623 33.535 31.823 0.149 0.000 0.997 185 V HN 0.798 nan 8.190 nan 0.000 0.436 186 P HA 0.052 nan 4.420 nan 0.000 0.263 186 P C -0.630 176.853 177.300 0.306 0.000 1.195 186 P CA 0.470 63.760 63.100 0.317 0.000 0.762 186 P CB -0.021 31.876 31.700 0.328 0.000 0.799 187 H N 2.777 121.811 119.070 -0.059 0.000 2.467 187 H HA 0.513 5.068 4.556 -0.002 0.000 0.326 187 H C 0.572 175.759 175.328 -0.235 0.000 1.094 187 H CA -0.251 55.530 56.048 -0.446 0.000 1.253 187 H CB 0.514 29.928 29.762 -0.581 0.000 1.439 187 H HN 0.715 nan 8.280 nan 0.000 0.479 188 G N 3.444 112.148 108.800 -0.160 0.000 2.566 188 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.599 188 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.599 188 G C -1.275 173.516 174.900 -0.183 0.000 1.292 188 G CA -0.898 44.053 45.100 -0.248 0.000 0.922 188 G HN 0.652 nan 8.290 nan 0.000 0.514 189 K N -0.300 119.990 120.400 -0.183 0.000 2.298 189 K HA 0.511 4.830 4.320 -0.002 0.000 0.280 189 K C 0.126 176.542 176.600 -0.306 0.000 1.032 189 K CA 0.058 56.223 56.287 -0.203 0.000 0.958 189 K CB 0.942 33.361 32.500 -0.135 0.000 0.978 189 K HN 0.397 nan 8.250 nan 0.000 0.472 190 I N 2.312 122.555 120.570 -0.546 0.000 2.441 190 I HA 0.126 4.295 4.170 -0.002 0.000 0.295 190 I C -0.346 175.397 176.117 -0.622 0.000 0.994 190 I CA -0.895 60.019 61.300 -0.643 0.000 1.144 190 I CB 1.733 39.133 38.000 -0.999 0.000 1.314 190 I HN 0.555 nan 8.210 nan 0.000 0.445 191 N N 5.185 123.695 118.700 -0.318 0.000 2.444 191 N HA 0.347 5.085 4.740 -0.002 0.000 0.262 191 N C -1.269 174.193 175.510 -0.079 0.000 0.974 191 N CA -0.220 52.732 53.050 -0.164 0.000 0.933 191 N CB 1.092 39.517 38.487 -0.103 0.000 1.137 191 N HN 0.556 nan 8.380 nan 0.000 0.498 192 E N 2.269 122.483 120.200 0.024 0.000 2.294 192 E HA 0.187 4.536 4.350 -0.002 0.000 0.272 192 E C -1.320 175.294 176.600 0.024 0.000 0.896 192 E CA -0.518 55.930 56.400 0.080 0.000 0.802 192 E CB 0.857 30.700 29.700 0.239 0.000 1.267 192 E HN 0.608 nan 8.360 nan 0.000 0.406 193 D N 2.558 122.907 120.400 -0.086 0.000 2.775 193 D HA -0.178 4.461 4.640 -0.002 0.000 0.235 193 D C 0.634 176.584 176.300 -0.583 0.000 1.120 193 D CA 1.370 55.215 54.000 -0.258 0.000 0.708 193 D CB -1.107 39.566 40.800 -0.211 0.000 1.084 193 D HN 1.011 nan 8.370 nan 0.000 0.434 194 G N -0.409 108.185 108.800 -0.344 0.000 2.179 194 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 194 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 194 G C 0.141 174.918 174.900 -0.206 0.000 1.010 194 G CA 0.602 45.513 45.100 -0.315 0.000 0.736 194 G HN 0.529 nan 8.290 nan 0.000 0.513 195 F N -0.344 119.623 119.950 0.028 0.000 2.540 195 F HA 0.491 5.016 4.527 -0.002 0.000 0.317 195 F C -0.164 175.651 175.800 0.025 0.000 1.104 195 F CA -1.362 56.656 58.000 0.031 0.000 0.913 195 F CB 1.986 41.005 39.000 0.031 0.000 1.170 195 F HN -0.151 nan 8.300 nan 0.000 0.450 196 D N 2.034 122.572 120.400 0.231 0.000 2.177 196 D HA 0.386 5.025 4.640 -0.002 0.000 0.247 196 D C -1.204 175.192 176.300 0.159 0.000 1.063 196 D CA 0.226 54.292 54.000 0.109 0.000 0.867 196 D CB 1.279 42.146 40.800 0.111 0.000 1.168 196 D HN 0.404 nan 8.370 nan 0.000 0.445 197 Y N -0.560 119.696 120.300 -0.073 0.000 2.609 197 Y HA 0.617 5.166 4.550 -0.002 0.000 0.336 197 Y C -1.213 174.482 175.900 -0.342 0.000 1.129 197 Y CA -1.181 56.736 58.100 -0.306 0.000 1.040 197 Y CB 1.079 39.273 38.460 -0.444 0.000 1.310 197 Y HN 0.363 nan 8.280 nan 0.000 0.460 198 E N 1.363 121.434 120.200 -0.214 0.000 2.433 198 E HA 0.574 4.922 4.350 -0.002 0.000 0.278 198 E C -2.076 174.310 176.600 -0.357 0.000 0.976 198 E CA -0.997 55.197 56.400 -0.342 0.000 0.793 198 E CB 2.148 31.800 29.700 -0.080 0.000 1.311 198 E HN 0.399 nan 8.360 nan 0.000 0.460 199 F N 0.817 120.771 119.950 0.006 0.000 2.394 199 F HA 0.442 4.968 4.527 -0.002 0.000 0.340 199 F C 0.423 176.286 175.800 0.104 0.000 1.105 199 F CA -0.295 57.680 58.000 -0.041 0.000 1.124 199 F CB 1.243 40.093 39.000 -0.249 0.000 1.145 199 F HN 0.388 nan 8.300 nan 0.000 0.505 200 E N 2.393 122.798 120.200 0.341 0.000 2.393 200 E HA 0.566 4.915 4.350 -0.002 0.000 0.273 200 E C -1.328 175.462 176.600 0.317 0.000 0.918 200 E CA -1.151 55.430 56.400 0.302 0.000 0.773 200 E CB 3.301 33.222 29.700 0.368 0.000 1.275 200 E HN 0.593 nan 8.360 nan 0.000 0.451 201 M N 1.865 121.571 119.600 0.177 0.000 2.204 201 M HA 0.430 4.909 4.480 -0.002 0.000 0.293 201 M C -2.251 174.084 176.300 0.058 0.000 0.994 201 M CA -0.452 54.941 55.300 0.155 0.000 0.925 201 M CB 1.207 33.843 32.600 0.060 0.000 1.577 201 M HN 0.494 nan 8.290 nan 0.000 0.439 202 W N 2.912 124.268 121.300 0.094 0.000 2.606 202 W HA 0.734 5.394 4.660 -0.001 0.000 0.332 202 W C -0.279 176.421 176.519 0.302 0.000 1.052 202 W CA -0.097 57.378 57.345 0.217 0.000 1.223 202 W CB 2.065 31.689 29.460 0.274 0.000 1.383 202 W HN 0.663 nan 8.180 nan 0.000 0.524 203 T N -0.125 114.750 114.554 0.536 0.000 2.906 203 T HA 0.906 5.254 4.350 -0.002 0.000 0.295 203 T C -0.833 173.918 174.700 0.085 0.000 1.075 203 T CA -1.308 60.993 62.100 0.335 0.000 1.005 203 T CB 2.367 71.281 68.868 0.076 0.000 1.136 203 T HN 0.576 nan 8.240 nan 0.000 0.498 204 R N 0.210 120.527 120.500 -0.306 0.000 2.725 204 R HA 0.647 4.986 4.340 -0.002 0.000 0.277 204 R C -1.720 174.410 176.300 -0.283 0.000 0.987 204 R CA -0.899 54.878 56.100 -0.539 0.000 0.901 204 R CB 1.160 30.674 30.300 -1.311 0.000 1.207 204 R HN 0.421 nan 8.270 nan 0.000 0.463 205 D N 2.615 122.898 120.400 -0.194 0.000 2.348 205 D HA 0.131 4.770 4.640 -0.002 0.000 0.253 205 D C 0.207 176.443 176.300 -0.107 0.000 1.161 205 D CA -0.125 53.810 54.000 -0.109 0.000 0.876 205 D CB 1.048 41.807 40.800 -0.068 0.000 1.160 205 D HN 0.207 nan 8.370 nan 0.000 0.459 206 L N 0.000 121.183 121.223 -0.067 0.000 2.949 206 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 206 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 206 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502