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 2drv_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLYXRFTENF ERAKKEALXS LEIALRKGEV DEDIIPLLKK INSIENYFTT DATA SEQUENCE SSCSGRISVX EXPHXXXXVN AKWLGKWHRE VSLYEVLEAI KKHRSGQLWF DATA SEQUENCE LVRSPILHVG AKTLEDAVKL VNLAVSCGFK YSNIKSIXXX XLIVEIRSTE DATA SEQUENCE RXDVLLGENG EIFVGEEYLN KIVEIANDQX RRFKEKLKRL ESKINALNR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.937 176.870 0.111 0.000 1.165 2 L CA 0.000 54.872 54.840 0.053 0.000 0.813 2 L CB 0.000 42.099 42.059 0.067 0.000 0.961 3 L N 3.017 124.314 121.223 0.123 0.000 2.356 3 L HA 0.559 4.852 4.340 -0.079 0.000 0.277 3 L C -0.327 176.710 176.870 0.278 0.000 0.996 3 L CA -0.724 54.216 54.840 0.167 0.000 0.822 3 L CB 1.545 43.662 42.059 0.097 0.000 1.256 3 L HN 0.340 nan 8.230 nan 0.000 0.413 7 F N 1.679 121.647 119.950 0.030 0.000 2.069 7 F HA -0.064 4.421 4.527 -0.070 0.000 0.298 7 F C 0.651 176.495 175.800 0.073 0.000 1.113 7 F CA 1.610 59.627 58.000 0.029 0.000 1.214 7 F CB 0.382 39.374 39.000 -0.013 0.000 0.978 7 F HN -0.103 nan 8.300 nan 0.000 0.474 8 T N 3.228 117.939 114.554 0.261 0.000 2.749 8 T HA 0.149 4.451 4.350 -0.079 0.000 0.287 8 T C -0.627 174.201 174.700 0.214 0.000 0.970 8 T CA -0.726 61.501 62.100 0.211 0.000 0.980 8 T CB 0.818 69.977 68.868 0.485 0.000 0.924 8 T HN 0.118 nan 8.240 nan 0.000 0.456 9 E N 3.353 123.612 120.200 0.098 0.000 2.413 9 E HA 0.005 4.308 4.350 -0.079 0.000 0.263 9 E C 0.153 176.826 176.600 0.122 0.000 1.015 9 E CA -0.342 56.111 56.400 0.088 0.000 0.916 9 E CB 0.276 29.995 29.700 0.031 0.000 0.947 9 E HN 0.555 nan 8.360 nan 0.000 0.440 10 N N 1.537 120.302 118.700 0.108 0.000 2.686 10 N HA -0.249 4.444 4.740 -0.079 0.000 0.261 10 N C 0.207 175.786 175.510 0.115 0.000 1.001 10 N CA 0.489 53.591 53.050 0.088 0.000 0.764 10 N CB -1.173 37.330 38.487 0.027 0.000 0.898 10 N HN 0.544 nan 8.380 nan 0.000 0.544 11 F N 0.892 120.880 119.950 0.064 0.000 2.095 11 F HA -0.229 4.246 4.527 -0.087 0.000 0.298 11 F C 2.383 178.174 175.800 -0.015 0.000 1.104 11 F CA 2.265 60.329 58.000 0.106 0.000 1.232 11 F CB 0.054 39.141 39.000 0.146 0.000 0.987 11 F HN 0.372 nan 8.300 nan 0.000 0.475 12 E N 0.079 120.386 120.200 0.177 0.000 2.038 12 E HA -0.336 3.967 4.350 -0.079 0.000 0.195 12 E C 2.468 178.983 176.600 -0.142 0.000 1.000 12 E CA 1.649 58.071 56.400 0.037 0.000 0.803 12 E CB -0.274 29.471 29.700 0.075 0.000 0.750 12 E HN 0.392 nan 8.360 nan 0.000 0.448 13 R N 0.050 120.481 120.500 -0.116 0.000 2.075 13 R HA -0.103 4.189 4.340 -0.079 0.000 0.232 13 R C 2.229 178.366 176.300 -0.271 0.000 1.126 13 R CA 1.457 57.467 56.100 -0.150 0.000 0.963 13 R CB -0.352 29.895 30.300 -0.088 0.000 0.858 13 R HN 0.202 nan 8.270 nan 0.000 0.435 14 A N 0.992 123.598 122.820 -0.356 0.000 1.902 14 A HA -0.220 4.053 4.320 -0.079 0.000 0.217 14 A C 2.092 179.039 177.584 -1.062 0.000 1.181 14 A CA 1.804 53.504 52.037 -0.562 0.000 0.623 14 A CB -0.521 18.216 19.000 -0.438 0.000 0.818 14 A HN 0.424 nan 8.150 nan 0.000 0.443 15 K N -0.084 119.555 120.400 -1.270 0.000 2.097 15 K HA -0.149 4.123 4.320 -0.079 0.000 0.205 15 K C 2.139 178.409 176.600 -0.550 0.000 1.050 15 K CA 1.671 57.243 56.287 -1.192 0.000 0.938 15 K CB -0.173 31.800 32.500 -0.879 0.000 0.718 15 K HN 0.441 nan 8.250 nan 0.000 0.442 16 K N 0.870 121.041 120.400 -0.382 0.000 2.026 16 K HA -0.192 4.081 4.320 -0.079 0.000 0.208 16 K C 1.668 178.148 176.600 -0.200 0.000 1.048 16 K CA 1.956 58.112 56.287 -0.219 0.000 0.929 16 K CB 0.021 32.427 32.500 -0.156 0.000 0.713 16 K HN 0.247 nan 8.250 nan 0.000 0.439 17 E N -0.044 120.017 120.200 -0.233 0.000 2.106 17 E HA -0.169 4.134 4.350 -0.079 0.000 0.192 17 E C 2.007 178.511 176.600 -0.161 0.000 0.984 17 E CA 0.950 57.247 56.400 -0.172 0.000 0.806 17 E CB -0.112 29.489 29.700 -0.163 0.000 0.750 17 E HN 0.440 nan 8.360 nan 0.000 0.458 18 A N 1.544 124.221 122.820 -0.238 0.000 1.902 18 A HA -0.082 4.191 4.320 -0.079 0.000 0.217 18 A C 1.497 179.034 177.584 -0.078 0.000 1.181 18 A CA 0.707 52.663 52.037 -0.135 0.000 0.623 18 A CB -0.574 18.340 19.000 -0.142 0.000 0.818 18 A HN 0.054 nan 8.150 nan 0.000 0.443 22 L N 3.348 124.558 121.223 -0.022 0.000 2.093 22 L HA 0.177 4.470 4.340 -0.079 0.000 0.208 22 L C 2.098 178.956 176.870 -0.020 0.000 1.085 22 L CA 2.068 56.898 54.840 -0.017 0.000 0.755 22 L CB -0.509 41.547 42.059 -0.006 0.000 0.904 22 L HN 0.197 nan 8.230 nan 0.000 0.435 23 E N -0.009 120.178 120.200 -0.021 0.000 2.085 23 E HA -0.240 4.062 4.350 -0.079 0.000 0.194 23 E C 2.287 178.874 176.600 -0.021 0.000 0.994 23 E CA 1.981 58.369 56.400 -0.020 0.000 0.801 23 E CB -0.283 29.404 29.700 -0.021 0.000 0.743 23 E HN 0.606 nan 8.360 nan 0.000 0.453 24 I N 0.986 121.541 120.570 -0.024 0.000 2.179 24 I HA -0.256 3.867 4.170 -0.079 0.000 0.242 24 I C 2.608 178.709 176.117 -0.026 0.000 1.088 24 I CA 1.056 62.341 61.300 -0.025 0.000 1.357 24 I CB -0.423 37.561 38.000 -0.027 0.000 1.051 24 I HN 0.001 nan 8.210 nan 0.000 0.409 25 A N 1.069 123.872 122.820 -0.029 0.000 1.908 25 A HA -0.183 4.090 4.320 -0.079 0.000 0.218 25 A C 2.314 179.878 177.584 -0.032 0.000 1.181 25 A CA 1.575 53.591 52.037 -0.035 0.000 0.627 25 A CB -0.917 18.060 19.000 -0.039 0.000 0.818 25 A HN 0.391 nan 8.150 nan 0.000 0.445 26 L N -1.086 120.121 121.223 -0.027 0.000 2.056 26 L HA -0.171 4.122 4.340 -0.079 0.000 0.207 26 L C 2.803 179.662 176.870 -0.018 0.000 1.078 26 L CA 1.612 56.439 54.840 -0.022 0.000 0.749 26 L CB -0.500 41.549 42.059 -0.017 0.000 0.901 26 L HN 0.487 nan 8.230 nan 0.000 0.433 27 R N 1.073 121.563 120.500 -0.018 0.000 2.083 27 R HA -0.189 4.104 4.340 -0.079 0.000 0.237 27 R C 1.928 178.219 176.300 -0.015 0.000 1.137 27 R CA 1.669 57.760 56.100 -0.015 0.000 0.951 27 R CB -0.065 30.226 30.300 -0.015 0.000 0.851 27 R HN 0.298 nan 8.270 nan 0.000 0.434 28 K N -0.987 119.402 120.400 -0.019 0.000 2.487 28 K HA 0.068 4.341 4.320 -0.079 0.000 0.192 28 K C 0.792 177.380 176.600 -0.020 0.000 1.027 28 K CA 0.584 56.860 56.287 -0.019 0.000 1.054 28 K CB 0.463 32.949 32.500 -0.023 0.000 0.824 28 K HN 0.576 nan 8.250 nan 0.000 0.510 29 G N 2.056 110.842 108.800 -0.022 0.000 2.148 29 G HA2 -0.309 3.603 3.960 -0.079 0.000 0.254 29 G HA3 -0.309 3.603 3.960 -0.079 0.000 0.254 29 G C 0.471 175.348 174.900 -0.039 0.000 0.981 29 G CA 0.540 45.625 45.100 -0.024 0.000 0.670 29 G HN 0.470 nan 8.290 nan 0.000 0.528 30 E N -0.651 119.521 120.200 -0.046 0.000 2.333 30 E HA 0.080 4.383 4.350 -0.079 0.000 0.198 30 E C 1.075 177.618 176.600 -0.096 0.000 1.007 30 E CA 0.635 56.995 56.400 -0.067 0.000 0.845 30 E CB 0.205 29.869 29.700 -0.060 0.000 0.766 30 E HN 0.456 nan 8.360 nan 0.000 0.507 31 V N 2.840 122.706 119.914 -0.079 0.000 2.530 31 V HA -0.002 4.071 4.120 -0.079 0.000 0.282 31 V C -0.347 175.684 176.094 -0.106 0.000 1.048 31 V CA -0.405 61.840 62.300 -0.091 0.000 0.997 31 V CB 1.152 32.940 31.823 -0.059 0.000 0.987 31 V HN 0.055 nan 8.190 nan 0.000 0.477 32 D N 3.946 124.256 120.400 -0.150 0.000 2.363 32 D HA 0.171 4.764 4.640 -0.079 0.000 0.263 32 D C 0.898 177.163 176.300 -0.058 0.000 1.258 32 D CA -0.111 53.804 54.000 -0.141 0.000 0.907 32 D CB 0.886 41.569 40.800 -0.195 0.000 1.107 32 D HN 0.549 nan 8.370 nan 0.000 0.495 33 E N 1.359 121.543 120.200 -0.026 0.000 2.147 33 E HA -0.225 4.077 4.350 -0.079 0.000 0.199 33 E C 1.141 177.746 176.600 0.008 0.000 1.005 33 E CA 1.070 57.468 56.400 -0.003 0.000 0.810 33 E CB 0.017 29.725 29.700 0.013 0.000 0.736 33 E HN 0.470 nan 8.360 nan 0.000 0.460 34 D N -0.071 120.342 120.400 0.021 0.000 2.218 34 D HA -0.118 4.475 4.640 -0.079 0.000 0.204 34 D C 1.849 178.164 176.300 0.026 0.000 0.976 34 D CA 1.177 55.201 54.000 0.039 0.000 0.853 34 D CB -0.005 40.838 40.800 0.070 0.000 0.939 34 D HN 0.437 nan 8.370 nan 0.000 0.481 35 I N -2.753 117.816 120.570 -0.001 0.000 3.968 35 I HA 0.127 4.249 4.170 -0.079 0.000 0.328 35 I C 1.981 178.083 176.117 -0.025 0.000 1.290 35 I CA -0.123 61.166 61.300 -0.018 0.000 1.163 35 I CB -0.020 37.954 38.000 -0.044 0.000 1.024 35 I HN -0.221 nan 8.210 nan 0.000 0.413 36 I N 2.439 122.997 120.570 -0.019 0.000 2.113 36 I HA -0.189 3.934 4.170 -0.079 0.000 0.242 36 I C -0.171 175.938 176.117 -0.013 0.000 1.064 36 I CA 2.024 63.314 61.300 -0.017 0.000 1.320 36 I CB -1.811 36.182 38.000 -0.011 0.000 1.028 36 I HN 0.236 nan 8.210 nan 0.000 0.406 37 P HA -0.197 nan 4.420 nan 0.000 0.215 37 P C 1.836 179.128 177.300 -0.013 0.000 1.153 37 P CA 1.249 64.347 63.100 -0.003 0.000 0.853 37 P CB 0.008 31.711 31.700 0.005 0.000 0.788 38 L N -1.045 120.164 121.223 -0.024 0.000 2.056 38 L HA -0.111 4.182 4.340 -0.079 0.000 0.207 38 L C 2.156 178.993 176.870 -0.055 0.000 1.078 38 L CA 1.702 56.513 54.840 -0.049 0.000 0.749 38 L CB -1.335 40.680 42.059 -0.075 0.000 0.901 38 L HN -0.123 nan 8.230 nan 0.000 0.433 39 L N -0.702 120.493 121.223 -0.046 0.000 2.017 39 L HA -0.250 4.042 4.340 -0.079 0.000 0.208 39 L C 2.593 179.457 176.870 -0.010 0.000 1.073 39 L CA 1.622 56.442 54.840 -0.034 0.000 0.745 39 L CB -0.719 41.324 42.059 -0.027 0.000 0.894 39 L HN 0.251 nan 8.230 nan 0.000 0.432 40 K N 0.080 120.477 120.400 -0.006 0.000 2.097 40 K HA -0.221 4.052 4.320 -0.079 0.000 0.206 40 K C 2.182 178.790 176.600 0.012 0.000 1.049 40 K CA 1.233 57.524 56.287 0.007 0.000 0.933 40 K CB -0.088 32.415 32.500 0.005 0.000 0.717 40 K HN -0.004 nan 8.250 nan 0.000 0.442 41 K N 1.700 122.099 120.400 -0.001 0.000 2.057 41 K HA -0.044 4.229 4.320 -0.079 0.000 0.206 41 K C 1.747 178.351 176.600 0.007 0.000 1.050 41 K CA 1.146 57.434 56.287 0.002 0.000 0.935 41 K CB -0.209 32.283 32.500 -0.013 0.000 0.715 41 K HN 0.065 nan 8.250 nan 0.000 0.439 42 I N 0.978 121.538 120.570 -0.017 0.000 2.179 42 I HA -0.283 3.840 4.170 -0.079 0.000 0.242 42 I C 1.700 177.868 176.117 0.085 0.000 1.088 42 I CA 1.181 62.470 61.300 -0.018 0.000 1.357 42 I CB -0.377 37.573 38.000 -0.084 0.000 1.051 42 I HN 0.244 nan 8.210 nan 0.000 0.409 43 N N 0.596 119.347 118.700 0.084 0.000 2.453 43 N HA -0.120 4.572 4.740 -0.079 0.000 0.183 43 N C 1.933 177.517 175.510 0.123 0.000 1.041 43 N CA 1.551 54.678 53.050 0.129 0.000 0.900 43 N CB -0.116 38.428 38.487 0.094 0.000 0.961 43 N HN 0.405 nan 8.380 nan 0.000 0.443 44 S N 0.033 115.789 115.700 0.093 0.000 2.522 44 S HA 0.083 4.505 4.470 -0.079 0.000 0.227 44 S C 0.883 175.546 174.600 0.105 0.000 0.986 44 S CA -0.092 58.157 58.200 0.082 0.000 0.929 44 S CB -0.144 63.088 63.200 0.054 0.000 0.769 44 S HN 0.120 nan 8.310 nan 0.000 0.529 45 I N 2.342 123.003 120.570 0.151 0.000 2.371 45 I HA 0.200 4.322 4.170 -0.079 0.000 0.290 45 I C 1.618 177.855 176.117 0.200 0.000 1.028 45 I CA -0.322 61.089 61.300 0.185 0.000 1.345 45 I CB 1.235 39.412 38.000 0.295 0.000 1.407 45 I HN 0.276 nan 8.210 nan 0.000 0.501 46 E N 4.801 125.075 120.200 0.122 0.000 2.130 46 E HA -0.250 4.053 4.350 -0.079 0.000 0.196 46 E C 0.967 177.623 176.600 0.093 0.000 0.998 46 E CA 1.659 58.123 56.400 0.107 0.000 0.806 46 E CB 0.202 29.924 29.700 0.037 0.000 0.738 46 E HN 0.620 nan 8.360 nan 0.000 0.459 47 N N -0.647 117.995 118.700 -0.097 0.000 2.370 47 N HA 0.062 4.755 4.740 -0.079 0.000 0.198 47 N C -1.071 174.211 175.510 -0.380 0.000 1.156 47 N CA 0.432 53.234 53.050 -0.414 0.000 0.839 47 N CB 0.286 38.386 38.487 -0.645 0.000 0.989 47 N HN 0.175 nan 8.380 nan 0.000 0.468 48 Y N -0.503 120.013 120.300 0.359 0.000 2.638 48 Y HA 0.572 5.099 4.550 -0.037 0.000 0.339 48 Y C -0.527 175.581 175.900 0.346 0.000 1.084 48 Y CA -1.597 56.684 58.100 0.301 0.000 1.068 48 Y CB 1.307 39.811 38.460 0.073 0.000 1.294 48 Y HN -0.069 nan 8.280 nan 0.000 0.480 49 F N -1.698 118.419 119.950 0.278 0.000 2.703 49 F HA 0.727 5.218 4.527 -0.060 0.000 0.308 49 F C -1.117 174.717 175.800 0.057 0.000 1.126 49 F CA -1.154 56.888 58.000 0.070 0.000 0.959 49 F CB 1.062 39.988 39.000 -0.123 0.000 1.297 49 F HN 0.437 nan 8.300 nan 0.000 0.441 50 T N -0.456 114.236 114.554 0.230 0.000 2.895 50 T HA 0.816 5.119 4.350 -0.079 0.000 0.283 50 T C -0.155 174.674 174.700 0.216 0.000 1.014 50 T CA 0.173 62.338 62.100 0.108 0.000 1.037 50 T CB 1.792 70.683 68.868 0.038 0.000 1.006 50 T HN 1.162 nan 8.240 nan 0.000 0.468 51 T N -1.787 112.860 114.554 0.155 0.000 2.619 51 T HA 0.513 4.816 4.350 -0.079 0.000 0.244 51 T C 0.415 175.180 174.700 0.109 0.000 0.893 51 T CA -0.310 61.885 62.100 0.159 0.000 1.093 51 T CB -0.124 68.855 68.868 0.185 0.000 1.567 51 T HN 1.074 nan 8.240 nan 0.000 0.549 52 S N 1.197 116.960 115.700 0.104 0.000 3.452 52 S HA 0.264 4.687 4.470 -0.079 0.000 0.410 52 S C -0.003 174.678 174.600 0.137 0.000 1.076 52 S CA -0.599 57.659 58.200 0.097 0.000 1.538 52 S CB -1.485 61.764 63.200 0.083 0.000 1.006 52 S HN 0.715 nan 8.310 nan 0.000 0.576 53 S N 1.908 117.624 115.700 0.026 0.000 2.671 53 S HA 0.918 5.340 4.470 -0.079 0.000 0.299 53 S C -0.157 174.400 174.600 -0.071 0.000 1.116 53 S CA -0.461 57.711 58.200 -0.048 0.000 0.912 53 S CB 1.539 64.693 63.200 -0.076 0.000 1.130 53 S HN 1.344 nan 8.310 nan 0.000 0.501 54 C N 0.042 119.285 119.300 -0.095 0.000 3.307 54 C HA 0.856 5.269 4.460 -0.079 0.000 0.333 54 C C 0.085 175.031 174.990 -0.074 0.000 1.291 54 C CA -1.069 57.894 59.018 -0.093 0.000 1.273 54 C CB 0.639 28.350 27.740 -0.048 0.000 1.580 54 C HN 0.933 nan 8.230 nan 0.000 0.481 55 S N 1.371 117.040 115.700 -0.053 0.000 2.681 55 S HA 0.741 5.163 4.470 -0.079 0.000 0.270 55 S C 0.564 175.199 174.600 0.058 0.000 1.209 55 S CA 0.331 58.534 58.200 0.005 0.000 0.988 55 S CB 0.412 63.636 63.200 0.040 0.000 1.006 55 S HN 2.224 nan 8.310 nan 0.000 0.558 56 G N -0.073 108.716 108.800 -0.020 0.000 2.559 56 G HA2 0.427 4.339 3.960 -0.079 0.000 0.235 56 G HA3 0.427 4.339 3.960 -0.079 0.000 0.235 56 G C -0.152 174.805 174.900 0.094 0.000 1.266 56 G CA -0.658 44.380 45.100 -0.103 0.000 0.847 56 G HN 1.036 nan 8.290 nan 0.000 0.583 57 R N 0.120 120.628 120.500 0.013 0.000 2.680 57 R HA 0.609 4.901 4.340 -0.079 0.000 0.269 57 R C -1.552 174.729 176.300 -0.031 0.000 1.026 57 R CA -0.991 55.047 56.100 -0.104 0.000 0.889 57 R CB 1.253 31.277 30.300 -0.460 0.000 1.241 57 R HN 0.363 nan 8.270 nan 0.000 0.463 58 I N 1.779 122.351 120.570 0.004 0.000 2.441 58 I HA 0.454 4.576 4.170 -0.079 0.000 0.295 58 I C -0.521 175.640 176.117 0.073 0.000 0.994 58 I CA -0.734 60.572 61.300 0.010 0.000 1.144 58 I CB 2.290 40.350 38.000 0.101 0.000 1.314 58 I HN 0.694 nan 8.210 nan 0.000 0.445 59 S N 3.626 119.270 115.700 -0.095 0.000 2.588 59 S HA 0.736 5.158 4.470 -0.079 0.000 0.275 59 S C -0.724 173.848 174.600 -0.048 0.000 1.130 59 S CA -0.575 57.623 58.200 -0.004 0.000 0.855 59 S CB 2.618 65.897 63.200 0.132 0.000 1.116 59 S HN 0.273 nan 8.310 nan 0.000 0.472 71 N N -0.173 118.503 118.700 -0.040 0.000 3.063 71 N HA 0.511 5.204 4.740 -0.079 0.000 0.242 71 N C -0.605 174.895 175.510 -0.016 0.000 1.146 71 N CA 0.541 53.595 53.050 0.007 0.000 0.974 71 N CB 1.952 40.460 38.487 0.034 0.000 1.584 71 N HN 0.674 nan 8.380 nan 0.000 0.636 72 A N 2.413 125.213 122.820 -0.034 0.000 2.346 72 A HA 0.351 4.623 4.320 -0.079 0.000 0.255 72 A C 0.046 177.584 177.584 -0.076 0.000 1.113 72 A CA 0.206 52.146 52.037 -0.162 0.000 0.798 72 A CB 0.531 19.262 19.000 -0.450 0.000 1.073 72 A HN 0.615 nan 8.150 nan 0.000 0.502 73 K N 0.608 120.900 120.400 -0.179 0.000 2.507 73 K HA 0.268 4.540 4.320 -0.079 0.000 0.252 73 K C -1.571 174.957 176.600 -0.120 0.000 0.943 73 K CA -0.415 55.865 56.287 -0.011 0.000 0.808 73 K CB 0.926 33.431 32.500 0.007 0.000 1.142 73 K HN 0.758 nan 8.250 nan 0.000 0.426 74 W N 6.885 128.164 121.300 -0.035 0.000 2.311 74 W HA 0.160 4.772 4.660 -0.080 0.000 0.310 74 W C 0.651 177.130 176.519 -0.066 0.000 1.274 74 W CA -0.397 56.909 57.345 -0.065 0.000 1.215 74 W CB 0.931 30.327 29.460 -0.106 0.000 1.227 74 W HN 0.640 nan 8.180 nan 0.000 0.523 75 L N 3.104 124.349 121.223 0.036 0.000 2.463 75 L HA 0.323 4.616 4.340 -0.079 0.000 0.219 75 L C 1.062 177.927 176.870 -0.008 0.000 1.088 75 L CA 0.312 55.173 54.840 0.035 0.000 0.849 75 L CB 0.003 42.090 42.059 0.047 0.000 1.012 75 L HN 0.387 nan 8.230 nan 0.000 0.468 76 G N 0.429 109.155 108.800 -0.123 0.000 2.755 76 G HA2 0.560 4.473 3.960 -0.079 0.000 0.297 76 G HA3 0.560 4.473 3.960 -0.079 0.000 0.297 76 G C -1.484 172.859 174.900 -0.929 0.000 1.441 76 G CA -0.447 44.301 45.100 -0.586 0.000 0.964 76 G HN -0.111 nan 8.290 nan 0.000 0.540 77 K N 1.231 120.793 120.400 -1.397 0.000 2.553 77 K HA 0.477 4.749 4.320 -0.079 0.000 0.250 77 K C -1.536 174.420 176.600 -1.074 0.000 0.953 77 K CA -0.775 54.961 56.287 -0.918 0.000 0.800 77 K CB 2.489 34.719 32.500 -0.449 0.000 1.243 77 K HN 0.517 nan 8.250 nan 0.000 0.435 78 W N 2.160 123.377 121.300 -0.138 0.000 3.022 78 W HA 0.287 4.898 4.660 -0.082 0.000 0.335 78 W C 0.117 176.495 176.519 -0.235 0.000 1.133 78 W CA -0.618 56.666 57.345 -0.102 0.000 1.219 78 W CB 1.394 30.840 29.460 -0.023 0.000 1.409 78 W HN 0.619 nan 8.180 nan 0.000 0.507 79 H N 2.277 121.475 119.070 0.213 0.000 2.490 79 H HA 0.206 4.713 4.556 -0.081 0.000 0.285 79 H C -0.009 175.402 175.328 0.138 0.000 1.127 79 H CA 0.207 56.334 56.048 0.131 0.000 0.993 79 H CB 0.642 30.442 29.762 0.063 0.000 1.653 79 H HN 0.411 nan 8.280 nan 0.000 0.557 80 R N -1.429 119.210 120.500 0.233 0.000 2.756 80 R HA 0.257 4.550 4.340 -0.079 0.000 0.273 80 R C -0.816 175.558 176.300 0.123 0.000 1.030 80 R CA -0.883 55.319 56.100 0.170 0.000 0.887 80 R CB 0.988 31.375 30.300 0.146 0.000 1.274 80 R HN -0.077 nan 8.270 nan 0.000 0.461 81 E N 0.744 120.992 120.200 0.079 0.000 2.529 81 E HA 0.184 4.487 4.350 -0.079 0.000 0.259 81 E C 0.123 176.704 176.600 -0.032 0.000 0.966 81 E CA 0.132 56.550 56.400 0.029 0.000 0.937 81 E CB 0.628 30.337 29.700 0.014 0.000 0.923 81 E HN 0.402 nan 8.360 nan 0.000 0.468 82 V N 0.010 119.864 119.914 -0.101 0.000 3.093 82 V HA 0.624 4.697 4.120 -0.079 0.000 0.320 82 V C 0.032 175.982 176.094 -0.239 0.000 1.093 82 V CA -0.912 61.221 62.300 -0.279 0.000 1.016 82 V CB 1.853 33.362 31.823 -0.524 0.000 1.096 82 V HN 0.664 nan 8.190 nan 0.000 0.452 83 S N 1.143 116.662 115.700 -0.302 0.000 2.593 83 S HA 0.548 4.971 4.470 -0.079 0.000 0.297 83 S C 0.543 174.946 174.600 -0.328 0.000 1.112 83 S CA -0.367 57.691 58.200 -0.238 0.000 1.043 83 S CB 1.658 64.782 63.200 -0.125 0.000 1.054 83 S HN 1.108 nan 8.310 nan 0.000 0.516 84 L N 1.032 121.992 121.223 -0.439 0.000 2.012 84 L HA -0.063 4.229 4.340 -0.079 0.000 0.210 84 L C 1.877 178.444 176.870 -0.505 0.000 1.073 84 L CA 2.016 56.525 54.840 -0.550 0.000 0.748 84 L CB -1.113 40.475 42.059 -0.784 0.000 0.891 84 L HN 0.842 nan 8.230 nan 0.000 0.431 85 Y N 0.537 120.803 120.300 -0.058 0.000 2.293 85 Y HA -0.160 4.343 4.550 -0.078 0.000 0.291 85 Y C 2.557 178.452 175.900 -0.009 0.000 1.137 85 Y CA 1.229 59.315 58.100 -0.023 0.000 1.202 85 Y CB -0.986 37.467 38.460 -0.012 0.000 0.990 85 Y HN 0.486 nan 8.280 nan 0.000 0.537 86 E N -0.327 119.894 120.200 0.035 0.000 2.150 86 E HA -0.112 4.190 4.350 -0.079 0.000 0.193 86 E C 1.968 178.606 176.600 0.065 0.000 0.985 86 E CA 1.589 58.023 56.400 0.056 0.000 0.814 86 E CB -0.735 28.938 29.700 -0.044 0.000 0.752 86 E HN 0.295 nan 8.360 nan 0.000 0.466 87 V N 1.880 121.714 119.914 -0.133 0.000 2.358 87 V HA -0.225 3.847 4.120 -0.079 0.000 0.246 87 V C 2.496 178.668 176.094 0.129 0.000 1.047 87 V CA 1.376 63.689 62.300 0.022 0.000 1.035 87 V CB -0.518 31.285 31.823 -0.033 0.000 0.658 87 V HN 0.265 nan 8.190 nan 0.000 0.452 88 L N -0.047 121.215 121.223 0.066 0.000 2.042 88 L HA -0.224 4.069 4.340 -0.079 0.000 0.210 88 L C 2.692 179.638 176.870 0.127 0.000 1.076 88 L CA 1.912 56.807 54.840 0.091 0.000 0.749 88 L CB -0.531 41.587 42.059 0.098 0.000 0.893 88 L HN 0.377 nan 8.230 nan 0.000 0.432 89 E N 0.338 120.630 120.200 0.152 0.000 2.110 89 E HA -0.193 4.109 4.350 -0.079 0.000 0.193 89 E C 2.052 178.753 176.600 0.168 0.000 0.988 89 E CA 1.464 57.956 56.400 0.153 0.000 0.804 89 E CB -0.073 29.726 29.700 0.164 0.000 0.745 89 E HN 0.390 nan 8.360 nan 0.000 0.458 90 A N 0.362 123.321 122.820 0.232 0.000 1.898 90 A HA -0.088 4.185 4.320 -0.079 0.000 0.216 90 A C 2.332 180.019 177.584 0.172 0.000 1.181 90 A CA 1.316 53.495 52.037 0.237 0.000 0.620 90 A CB -0.604 18.634 19.000 0.396 0.000 0.819 90 A HN 0.340 nan 8.150 nan 0.000 0.442 91 I N -0.344 120.323 120.570 0.162 0.000 2.286 91 I HA -0.244 3.878 4.170 -0.079 0.000 0.248 91 I C 2.015 178.197 176.117 0.109 0.000 1.115 91 I CA 1.325 62.694 61.300 0.114 0.000 1.392 91 I CB -0.239 37.812 38.000 0.085 0.000 1.065 91 I HN 0.278 nan 8.210 nan 0.000 0.418 92 K N 0.894 121.353 120.400 0.098 0.000 2.515 92 K HA -0.120 4.152 4.320 -0.079 0.000 0.196 92 K C 1.609 178.252 176.600 0.072 0.000 1.038 92 K CA 0.763 57.096 56.287 0.077 0.000 0.967 92 K CB -0.050 32.492 32.500 0.069 0.000 0.780 92 K HN 0.346 nan 8.250 nan 0.000 0.483 93 K N 0.139 120.593 120.400 0.090 0.000 2.426 93 K HA -0.023 4.249 4.320 -0.079 0.000 0.193 93 K C 0.339 176.986 176.600 0.078 0.000 1.028 93 K CA -0.086 56.245 56.287 0.072 0.000 1.047 93 K CB 0.024 32.570 32.500 0.077 0.000 0.821 93 K HN 0.116 nan 8.250 nan 0.000 0.513 94 H N 1.116 120.180 119.070 -0.010 0.000 2.964 94 H HA 0.040 4.549 4.556 -0.078 0.000 0.328 94 H C 0.773 176.077 175.328 -0.040 0.000 1.030 94 H CA 0.699 56.724 56.048 -0.037 0.000 1.445 94 H CB 0.545 30.268 29.762 -0.064 0.000 1.449 94 H HN -0.112 nan 8.280 nan 0.000 0.581 95 R N 2.405 122.632 120.500 -0.455 0.000 2.551 95 R HA 0.148 4.441 4.340 -0.079 0.000 0.202 95 R C -0.197 175.827 176.300 -0.460 0.000 0.861 95 R CA 0.774 56.627 56.100 -0.412 0.000 1.018 95 R CB -0.132 30.070 30.300 -0.163 0.000 1.435 95 R HN 0.678 nan 8.270 nan 0.000 0.659 96 S N -1.343 114.161 115.700 -0.327 0.000 2.607 96 S HA 0.721 5.144 4.470 -0.079 0.000 0.273 96 S C 0.299 174.952 174.600 0.088 0.000 1.148 96 S CA -0.079 58.048 58.200 -0.122 0.000 0.833 96 S CB 2.544 65.708 63.200 -0.060 0.000 1.130 96 S HN 0.513 nan 8.310 nan 0.000 0.470 97 G N 1.109 109.962 108.800 0.089 0.000 2.645 97 G HA2 -0.128 3.785 3.960 -0.079 0.000 0.239 97 G HA3 -0.128 3.785 3.960 -0.079 0.000 0.239 97 G C -0.969 174.013 174.900 0.137 0.000 1.331 97 G CA -0.228 44.935 45.100 0.105 0.000 0.890 97 G HN 1.051 nan 8.290 nan 0.000 0.572 98 Q N -0.623 119.229 119.800 0.086 0.000 2.267 98 Q HA 0.572 4.865 4.340 -0.079 0.000 0.255 98 Q C -0.138 175.756 176.000 -0.178 0.000 0.923 98 Q CA -0.665 55.115 55.803 -0.038 0.000 0.925 98 Q CB 1.954 30.773 28.738 0.135 0.000 1.195 98 Q HN 0.617 nan 8.270 nan 0.000 0.417 99 L N 3.496 124.406 121.223 -0.523 0.000 2.264 99 L HA 0.452 4.745 4.340 -0.079 0.000 0.289 99 L C -1.784 174.793 176.870 -0.488 0.000 1.044 99 L CA 0.027 54.520 54.840 -0.579 0.000 0.807 99 L CB 0.351 41.825 42.059 -0.975 0.000 1.192 99 L HN 0.557 nan 8.230 nan 0.000 0.425 100 W N 4.774 125.979 121.300 -0.158 0.000 2.736 100 W HA 0.459 5.073 4.660 -0.076 0.000 0.335 100 W C -1.076 175.463 176.519 0.033 0.000 1.059 100 W CA -0.495 56.823 57.345 -0.045 0.000 1.226 100 W CB 1.534 30.954 29.460 -0.066 0.000 1.416 100 W HN 0.385 nan 8.180 nan 0.000 0.505 101 F N 4.564 124.654 119.950 0.234 0.000 2.388 101 F HA 0.697 5.176 4.527 -0.079 0.000 0.358 101 F C -1.091 174.837 175.800 0.213 0.000 1.122 101 F CA -0.783 57.326 58.000 0.182 0.000 1.056 101 F CB 0.396 39.476 39.000 0.134 0.000 1.155 101 F HN 0.094 nan 8.300 nan 0.000 0.461 102 L N 6.749 127.829 121.223 -0.238 0.000 2.342 102 L HA 0.748 5.041 4.340 -0.079 0.000 0.271 102 L C -1.103 175.645 176.870 -0.203 0.000 1.008 102 L CA -1.320 53.459 54.840 -0.102 0.000 0.818 102 L CB 1.989 44.032 42.059 -0.027 0.000 1.296 102 L HN 0.292 nan 8.230 nan 0.000 0.427 103 V N 2.685 122.599 119.914 -0.000 0.000 2.531 103 V HA 0.582 4.654 4.120 -0.079 0.000 0.301 103 V C -0.358 175.805 176.094 0.115 0.000 1.034 103 V CA -0.712 61.636 62.300 0.079 0.000 0.865 103 V CB 1.926 33.868 31.823 0.198 0.000 0.995 103 V HN 0.637 nan 8.190 nan 0.000 0.424 104 R N 2.075 122.624 120.500 0.081 0.000 2.599 104 R HA 0.578 4.871 4.340 -0.079 0.000 0.295 104 R C -0.031 176.176 176.300 -0.155 0.000 0.963 104 R CA -0.460 55.645 56.100 0.009 0.000 0.883 104 R CB 2.175 32.462 30.300 -0.022 0.000 1.171 104 R HN 0.783 nan 8.270 nan 0.000 0.450 105 S N 3.249 118.779 115.700 -0.284 0.000 2.614 105 S HA 0.389 4.812 4.470 -0.079 0.000 0.265 105 S C -2.012 172.274 174.600 -0.522 0.000 1.303 105 S CA -1.020 56.665 58.200 -0.859 0.000 1.000 105 S CB 0.516 63.477 63.200 -0.398 0.000 0.935 105 S HN 0.332 nan 8.310 nan 0.000 0.551 106 P HA 0.305 nan 4.420 nan 0.000 0.271 106 P C -0.934 176.285 177.300 -0.135 0.000 1.218 106 P CA -0.012 62.962 63.100 -0.211 0.000 0.780 106 P CB 0.234 31.878 31.700 -0.094 0.000 0.901 107 I N 2.422 122.902 120.570 -0.149 0.000 2.499 107 I HA 0.305 4.427 4.170 -0.079 0.000 0.288 107 I C -0.487 175.453 176.117 -0.295 0.000 1.048 107 I CA -0.872 60.303 61.300 -0.209 0.000 1.062 107 I CB 1.788 39.663 38.000 -0.207 0.000 1.238 107 I HN 0.092 nan 8.210 nan 0.000 0.426 108 L N 5.889 126.899 121.223 -0.356 0.000 2.362 108 L HA 0.487 4.779 4.340 -0.079 0.000 0.271 108 L C -0.762 175.855 176.870 -0.421 0.000 1.002 108 L CA -0.387 54.252 54.840 -0.335 0.000 0.818 108 L CB 1.629 43.531 42.059 -0.262 0.000 1.298 108 L HN 0.450 nan 8.230 nan 0.000 0.420 109 H N 1.356 120.381 119.070 -0.076 0.000 2.511 109 H HA 0.703 5.217 4.556 -0.070 0.000 0.328 109 H C -1.068 174.199 175.328 -0.103 0.000 1.044 109 H CA -0.688 55.321 56.048 -0.066 0.000 1.212 109 H CB 1.714 31.454 29.762 -0.037 0.000 1.428 109 H HN 0.257 nan 8.280 nan 0.000 0.483 110 V N 3.072 122.973 119.914 -0.021 0.000 2.487 110 V HA 0.454 4.526 4.120 -0.079 0.000 0.298 110 V C 0.705 176.668 176.094 -0.219 0.000 1.028 110 V CA -0.922 61.286 62.300 -0.153 0.000 0.860 110 V CB 1.810 33.548 31.823 -0.141 0.000 0.991 110 V HN 0.954 nan 8.190 nan 0.000 0.427 111 G N 2.814 111.168 108.800 -0.743 0.000 2.476 111 G HA2 0.688 4.601 3.960 -0.079 0.000 0.269 111 G HA3 0.688 4.601 3.960 -0.079 0.000 0.269 111 G C -0.378 174.466 174.900 -0.094 0.000 1.195 111 G CA 0.148 44.803 45.100 -0.741 0.000 0.843 111 G HN 1.229 nan 8.290 nan 0.000 0.545 112 A N 1.359 124.366 122.820 0.311 0.000 2.486 112 A HA 0.628 4.900 4.320 -0.079 0.000 0.300 112 A C 0.827 178.516 177.584 0.175 0.000 1.048 112 A CA -0.672 51.480 52.037 0.191 0.000 0.696 112 A CB 1.644 20.579 19.000 -0.107 0.000 1.278 112 A HN 0.620 nan 8.150 nan 0.000 0.405 113 K N -0.058 120.144 120.400 -0.330 0.000 2.026 113 K HA -0.038 4.235 4.320 -0.079 0.000 0.208 113 K C 0.922 177.451 176.600 -0.117 0.000 1.048 113 K CA 2.064 58.080 56.287 -0.452 0.000 0.929 113 K CB -0.108 31.948 32.500 -0.739 0.000 0.713 113 K HN 0.905 nan 8.250 nan 0.000 0.439 114 T N -2.656 111.800 114.554 -0.164 0.000 2.907 114 T HA 0.229 4.532 4.350 -0.079 0.000 0.290 114 T C 0.727 175.309 174.700 -0.197 0.000 1.066 114 T CA -0.938 61.120 62.100 -0.069 0.000 1.012 114 T CB 1.463 70.279 68.868 -0.087 0.000 1.184 114 T HN -0.064 nan 8.240 nan 0.000 0.522 115 L N 0.840 121.993 121.223 -0.118 0.000 2.046 115 L HA 0.079 4.372 4.340 -0.079 0.000 0.208 115 L C 2.654 179.347 176.870 -0.295 0.000 1.077 115 L CA 2.274 56.947 54.840 -0.278 0.000 0.747 115 L CB -0.957 40.887 42.059 -0.359 0.000 0.896 115 L HN 0.990 nan 8.230 nan 0.000 0.432 116 E N -0.858 119.236 120.200 -0.177 0.000 2.085 116 E HA -0.263 4.039 4.350 -0.079 0.000 0.194 116 E C 1.604 178.117 176.600 -0.145 0.000 0.994 116 E CA 1.613 57.937 56.400 -0.127 0.000 0.801 116 E CB -0.116 29.543 29.700 -0.069 0.000 0.743 116 E HN 0.561 nan 8.360 nan 0.000 0.453 117 D N 0.379 120.659 120.400 -0.200 0.000 2.117 117 D HA -0.150 4.443 4.640 -0.079 0.000 0.197 117 D C 1.881 178.134 176.300 -0.079 0.000 0.987 117 D CA 1.357 55.252 54.000 -0.175 0.000 0.829 117 D CB -0.287 40.252 40.800 -0.434 0.000 0.961 117 D HN 0.336 nan 8.370 nan 0.000 0.460 118 A N 0.861 123.467 122.820 -0.356 0.000 1.877 118 A HA -0.135 4.138 4.320 -0.079 0.000 0.216 118 A C 2.589 180.039 177.584 -0.223 0.000 1.186 118 A CA 1.295 53.070 52.037 -0.435 0.000 0.620 118 A CB -0.818 17.469 19.000 -1.188 0.000 0.822 118 A HN 0.136 nan 8.150 nan 0.000 0.443 119 V N 0.282 120.072 119.914 -0.206 0.000 2.343 119 V HA -0.274 3.798 4.120 -0.079 0.000 0.247 119 V C 2.441 178.495 176.094 -0.066 0.000 1.051 119 V CA 2.321 64.553 62.300 -0.113 0.000 1.036 119 V CB -0.704 31.059 31.823 -0.100 0.000 0.654 119 V HN 0.529 nan 8.190 nan 0.000 0.451 120 K N -0.442 119.929 120.400 -0.048 0.000 2.097 120 K HA -0.191 4.082 4.320 -0.079 0.000 0.206 120 K C 2.095 178.678 176.600 -0.029 0.000 1.049 120 K CA 1.432 57.709 56.287 -0.017 0.000 0.933 120 K CB -0.341 32.168 32.500 0.016 0.000 0.717 120 K HN 0.299 nan 8.250 nan 0.000 0.442 121 L N 0.826 122.024 121.223 -0.042 0.000 2.072 121 L HA -0.118 4.175 4.340 -0.079 0.000 0.205 121 L C 1.998 178.801 176.870 -0.111 0.000 1.079 121 L CA 1.368 56.126 54.840 -0.138 0.000 0.752 121 L CB -0.298 41.606 42.059 -0.257 0.000 0.906 121 L HN -0.134 nan 8.230 nan 0.000 0.436 122 V N 0.545 120.413 119.914 -0.078 0.000 2.295 122 V HA -0.303 3.769 4.120 -0.079 0.000 0.246 122 V C 2.425 178.504 176.094 -0.025 0.000 1.049 122 V CA 1.994 64.266 62.300 -0.046 0.000 1.024 122 V CB -0.915 30.892 31.823 -0.028 0.000 0.648 122 V HN 0.520 nan 8.190 nan 0.000 0.447 123 N N 0.036 118.721 118.700 -0.026 0.000 2.104 123 N HA -0.157 4.535 4.740 -0.079 0.000 0.190 123 N C 1.634 177.139 175.510 -0.008 0.000 1.024 123 N CA 1.380 54.422 53.050 -0.013 0.000 0.853 123 N CB -0.597 37.882 38.487 -0.014 0.000 1.008 123 N HN 0.385 nan 8.380 nan 0.000 0.424 124 L N 0.944 122.154 121.223 -0.022 0.000 2.046 124 L HA 0.005 4.297 4.340 -0.079 0.000 0.208 124 L C 2.061 178.934 176.870 0.004 0.000 1.077 124 L CA 1.501 56.331 54.840 -0.018 0.000 0.747 124 L CB -0.899 41.132 42.059 -0.046 0.000 0.896 124 L HN 0.138 nan 8.230 nan 0.000 0.432 125 A N -1.195 121.617 122.820 -0.014 0.000 1.902 125 A HA -0.147 4.125 4.320 -0.079 0.000 0.217 125 A C 2.263 179.946 177.584 0.166 0.000 1.181 125 A CA 1.966 54.026 52.037 0.039 0.000 0.623 125 A CB -1.107 17.857 19.000 -0.061 0.000 0.818 125 A HN 0.292 nan 8.150 nan 0.000 0.443 126 V N 1.018 120.986 119.914 0.091 0.000 2.407 126 V HA -0.240 3.833 4.120 -0.079 0.000 0.248 126 V C 2.968 179.096 176.094 0.055 0.000 1.055 126 V CA 2.348 64.693 62.300 0.074 0.000 1.049 126 V CB -0.861 30.979 31.823 0.029 0.000 0.662 126 V HN 0.832 nan 8.190 nan 0.000 0.455 127 S N -1.402 114.325 115.700 0.045 0.000 2.447 127 S HA -0.179 4.243 4.470 -0.079 0.000 0.233 127 S C 1.592 176.218 174.600 0.044 0.000 1.006 127 S CA 1.443 59.661 58.200 0.030 0.000 0.957 127 S CB -0.816 62.396 63.200 0.019 0.000 0.773 127 S HN 0.575 nan 8.310 nan 0.000 0.507 128 C N 1.162 120.520 119.300 0.097 0.000 2.754 128 C HA 0.673 5.085 4.460 -0.079 0.000 0.276 128 C C 1.970 176.999 174.990 0.066 0.000 1.264 128 C CA -0.211 58.880 59.018 0.122 0.000 1.700 128 C CB -1.042 26.827 27.740 0.214 0.000 1.885 128 C HN 0.879 nan 8.230 nan 0.000 0.607 129 G N 0.132 108.935 108.800 0.005 0.000 2.201 129 G HA2 -0.210 3.702 3.960 -0.079 0.000 0.212 129 G HA3 -0.210 3.702 3.960 -0.079 0.000 0.212 129 G C -0.054 174.677 174.900 -0.281 0.000 0.994 129 G CA -0.472 44.529 45.100 -0.165 0.000 0.644 129 G HN 0.413 nan 8.290 nan 0.000 0.508 130 F N 2.404 122.361 119.950 0.011 0.000 2.541 130 F HA 0.441 4.931 4.527 -0.061 0.000 0.351 130 F C 1.670 177.471 175.800 0.002 0.000 1.209 130 F CA -0.647 57.366 58.000 0.022 0.000 1.277 130 F CB 0.935 39.938 39.000 0.006 0.000 1.632 130 F HN -0.164 nan 8.300 nan 0.000 0.619 131 K N 0.305 120.726 120.400 0.034 0.000 2.209 131 K HA -0.156 4.116 4.320 -0.079 0.000 0.204 131 K C 0.934 177.473 176.600 -0.101 0.000 1.048 131 K CA 1.174 57.417 56.287 -0.074 0.000 0.940 131 K CB -0.278 32.101 32.500 -0.201 0.000 0.729 131 K HN 0.480 nan 8.250 nan 0.000 0.451 132 Y N 1.263 121.610 120.300 0.078 0.000 2.495 132 Y HA 0.142 4.636 4.550 -0.093 0.000 0.293 132 Y C 0.377 176.314 175.900 0.061 0.000 1.186 132 Y CA -0.621 57.517 58.100 0.063 0.000 1.266 132 Y CB -0.016 38.478 38.460 0.057 0.000 1.101 132 Y HN -0.199 nan 8.280 nan 0.000 0.517 133 S N 1.684 117.499 115.700 0.191 0.000 2.562 133 S HA 0.272 4.695 4.470 -0.079 0.000 0.281 133 S C 0.165 174.824 174.600 0.097 0.000 1.333 133 S CA -0.242 58.028 58.200 0.117 0.000 1.052 133 S CB 0.320 63.565 63.200 0.075 0.000 0.884 133 S HN 0.720 nan 8.310 nan 0.000 0.506 134 N N 0.320 119.067 118.700 0.079 0.000 3.308 134 N HA 0.461 5.154 4.740 -0.079 0.000 0.276 134 N C -1.824 173.736 175.510 0.083 0.000 1.533 134 N CA -0.889 52.209 53.050 0.080 0.000 0.878 134 N CB 0.523 39.071 38.487 0.102 0.000 1.566 134 N HN 0.411 nan 8.380 nan 0.000 0.546 135 I N 0.036 120.664 120.570 0.097 0.000 2.339 135 I HA 0.308 4.430 4.170 -0.079 0.000 0.290 135 I C -0.259 175.930 176.117 0.119 0.000 0.994 135 I CA -0.638 60.750 61.300 0.148 0.000 1.191 135 I CB 1.351 39.461 38.000 0.183 0.000 1.343 135 I HN 0.482 nan 8.210 nan 0.000 0.458 136 K N 4.563 125.033 120.400 0.117 0.000 2.123 136 K HA 0.441 4.714 4.320 -0.079 0.000 0.259 136 K C -0.511 176.103 176.600 0.023 0.000 0.960 136 K CA -0.410 55.917 56.287 0.068 0.000 0.872 136 K CB 1.670 34.215 32.500 0.075 0.000 1.079 136 K HN 0.500 nan 8.250 nan 0.000 0.440 137 S N 5.215 120.915 115.700 0.000 0.000 2.429 137 S HA 0.530 4.953 4.470 -0.079 0.000 0.302 137 S C -0.305 174.272 174.600 -0.038 0.000 1.115 137 S CA -0.807 57.375 58.200 -0.030 0.000 1.095 137 S CB -0.132 63.057 63.200 -0.019 0.000 0.987 137 S HN 0.566 nan 8.310 nan 0.000 0.474 144 I N 1.044 121.609 120.570 -0.010 0.000 3.004 144 I HA 0.616 4.739 4.170 -0.079 0.000 0.305 144 I C -1.288 175.004 176.117 0.290 0.000 1.312 144 I CA -0.459 60.960 61.300 0.199 0.000 0.992 144 I CB 2.585 40.624 38.000 0.066 0.000 1.282 144 I HN 0.191 nan 8.210 nan 0.000 0.449 145 V N 4.268 124.321 119.914 0.232 0.000 2.481 145 V HA 0.484 4.556 4.120 -0.079 0.000 0.286 145 V C -0.293 175.857 176.094 0.093 0.000 1.042 145 V CA -0.461 61.915 62.300 0.126 0.000 0.928 145 V CB 1.457 33.291 31.823 0.019 0.000 0.986 145 V HN 0.717 nan 8.190 nan 0.000 0.462 146 E N 4.289 124.534 120.200 0.076 0.000 2.176 146 E HA 0.561 4.864 4.350 -0.079 0.000 0.267 146 E C -1.400 175.174 176.600 -0.043 0.000 0.893 146 E CA -0.628 55.790 56.400 0.029 0.000 0.761 146 E CB 1.566 31.329 29.700 0.105 0.000 1.133 146 E HN 0.621 nan 8.360 nan 0.000 0.409 147 I N 4.727 125.213 120.570 -0.140 0.000 2.339 147 I HA 0.477 4.599 4.170 -0.079 0.000 0.290 147 I C -0.057 176.017 176.117 -0.071 0.000 0.994 147 I CA -0.558 60.654 61.300 -0.148 0.000 1.191 147 I CB 1.409 39.201 38.000 -0.346 0.000 1.343 147 I HN 0.413 nan 8.210 nan 0.000 0.458 148 R N 3.915 124.494 120.500 0.131 0.000 2.643 148 R HA 0.492 4.785 4.340 -0.079 0.000 0.269 148 R C -1.243 175.281 176.300 0.372 0.000 1.037 148 R CA -0.338 55.892 56.100 0.217 0.000 0.894 148 R CB 2.436 32.802 30.300 0.109 0.000 1.238 148 R HN 0.650 nan 8.270 nan 0.000 0.459 149 S N -0.801 115.083 115.700 0.307 0.000 2.690 149 S HA 0.303 4.726 4.470 -0.079 0.000 0.285 149 S C 0.938 175.702 174.600 0.273 0.000 1.135 149 S CA 0.174 58.485 58.200 0.184 0.000 1.020 149 S CB 1.174 64.408 63.200 0.057 0.000 1.159 149 S HN 0.707 nan 8.310 nan 0.000 0.534 150 T N -1.137 113.556 114.554 0.231 0.000 2.985 150 T HA 0.305 4.607 4.350 -0.079 0.000 0.254 150 T C 0.085 174.930 174.700 0.241 0.000 1.021 150 T CA -0.100 62.164 62.100 0.272 0.000 0.957 150 T CB -0.236 68.713 68.868 0.136 0.000 1.047 150 T HN 0.439 nan 8.240 nan 0.000 0.511 151 E N 2.324 122.694 120.200 0.284 0.000 2.888 151 E HA 0.221 4.524 4.350 -0.079 0.000 0.271 151 E C 0.542 177.329 176.600 0.311 0.000 1.527 151 E CA -0.104 56.420 56.400 0.205 0.000 1.700 151 E CB -0.378 29.274 29.700 -0.080 0.000 1.410 151 E HN 0.533 nan 8.360 nan 0.000 0.445 155 V N 1.810 122.057 119.914 0.555 0.000 2.370 155 V HA 0.403 4.476 4.120 -0.079 0.000 0.279 155 V C 0.106 176.348 176.094 0.246 0.000 1.029 155 V CA -0.884 61.661 62.300 0.408 0.000 0.870 155 V CB 1.393 33.408 31.823 0.320 0.000 0.984 155 V HN 0.445 nan 8.190 nan 0.000 0.451 156 L N 5.902 127.060 121.223 -0.109 0.000 2.361 156 L HA 0.309 4.602 4.340 -0.079 0.000 0.278 156 L C 0.608 177.322 176.870 -0.259 0.000 1.113 156 L CA 0.764 55.229 54.840 -0.625 0.000 0.849 156 L CB 0.312 41.962 42.059 -0.683 0.000 1.155 156 L HN 0.623 nan 8.230 nan 0.000 0.452 157 L N 4.811 125.846 121.223 -0.313 0.000 2.575 157 L HA 0.526 4.819 4.340 -0.079 0.000 0.228 157 L C 0.936 177.535 176.870 -0.451 0.000 1.075 157 L CA 0.332 55.037 54.840 -0.225 0.000 0.867 157 L CB 0.016 41.989 42.059 -0.143 0.000 1.097 157 L HN 0.821 nan 8.230 nan 0.000 0.485 158 G N -0.216 108.161 108.800 -0.705 0.000 2.342 158 G HA2 0.458 4.371 3.960 -0.079 0.000 0.297 158 G HA3 0.458 4.371 3.960 -0.079 0.000 0.297 158 G C -1.812 172.581 174.900 -0.846 0.000 1.313 158 G CA -0.470 43.833 45.100 -1.328 0.000 0.830 158 G HN -0.041 nan 8.290 nan 0.000 0.506 159 E N 0.248 120.071 120.200 -0.628 0.000 2.335 159 E HA 0.335 4.638 4.350 -0.079 0.000 0.280 159 E C -0.781 175.889 176.600 0.117 0.000 0.918 159 E CA -1.053 55.313 56.400 -0.056 0.000 0.765 159 E CB 1.794 31.576 29.700 0.137 0.000 1.218 159 E HN 0.482 nan 8.360 nan 0.000 0.425 160 N N 1.573 120.368 118.700 0.157 0.000 2.686 160 N HA -0.260 4.433 4.740 -0.079 0.000 0.261 160 N C 0.655 176.081 175.510 -0.140 0.000 1.001 160 N CA 1.515 54.560 53.050 -0.007 0.000 0.764 160 N CB -0.943 37.557 38.487 0.021 0.000 0.898 160 N HN 1.052 nan 8.380 nan 0.000 0.544 161 G N -0.442 108.072 108.800 -0.477 0.000 2.184 161 G HA2 -0.364 3.549 3.960 -0.079 0.000 0.264 161 G HA3 -0.364 3.549 3.960 -0.079 0.000 0.264 161 G C -0.129 174.708 174.900 -0.105 0.000 0.975 161 G CA 0.835 45.688 45.100 -0.411 0.000 0.642 161 G HN 0.718 nan 8.290 nan 0.000 0.536 162 E N 0.729 120.902 120.200 -0.046 0.000 2.134 162 E HA 0.523 4.826 4.350 -0.079 0.000 0.278 162 E C 0.068 176.481 176.600 -0.312 0.000 0.959 162 E CA -1.100 55.252 56.400 -0.080 0.000 0.783 162 E CB 0.400 30.119 29.700 0.033 0.000 1.095 162 E HN 0.101 nan 8.360 nan 0.000 0.399 163 I N 5.762 126.213 120.570 -0.199 0.000 2.342 163 I HA 0.085 4.207 4.170 -0.079 0.000 0.291 163 I C 0.381 176.398 176.117 -0.166 0.000 1.010 163 I CA -0.321 60.812 61.300 -0.279 0.000 1.308 163 I CB 0.259 38.197 38.000 -0.104 0.000 1.400 163 I HN 0.697 nan 8.210 nan 0.000 0.488 164 F N 4.930 124.821 119.950 -0.097 0.000 2.698 164 F HA 0.073 4.552 4.527 -0.080 0.000 0.295 164 F C 1.019 176.711 175.800 -0.181 0.000 1.124 164 F CA -0.203 57.717 58.000 -0.133 0.000 1.426 164 F CB -0.633 38.269 39.000 -0.164 0.000 1.120 164 F HN 0.303 nan 8.300 nan 0.000 0.583 165 V N -1.943 117.945 119.914 -0.043 0.000 2.975 165 V HA 0.981 5.054 4.120 -0.079 0.000 0.318 165 V C 0.326 176.394 176.094 -0.043 0.000 1.077 165 V CA -0.775 61.437 62.300 -0.146 0.000 1.000 165 V CB 1.042 32.729 31.823 -0.226 0.000 1.066 165 V HN 0.063 nan 8.190 nan 0.000 0.452 166 G N 0.269 109.061 108.800 -0.013 0.000 2.552 166 G HA2 0.432 4.345 3.960 -0.079 0.000 0.318 166 G HA3 0.432 4.345 3.960 -0.079 0.000 0.318 166 G C 0.227 175.164 174.900 0.062 0.000 1.240 166 G CA 0.107 45.225 45.100 0.030 0.000 1.002 166 G HN 0.994 nan 8.290 nan 0.000 0.493 167 E N -0.785 119.441 120.200 0.042 0.000 2.077 167 E HA -0.178 4.125 4.350 -0.079 0.000 0.193 167 E C 2.005 178.613 176.600 0.013 0.000 0.989 167 E CA 1.488 57.904 56.400 0.026 0.000 0.800 167 E CB 0.016 29.737 29.700 0.035 0.000 0.746 167 E HN 0.688 nan 8.360 nan 0.000 0.452 168 E N -0.617 119.602 120.200 0.031 0.000 2.077 168 E HA -0.248 4.055 4.350 -0.079 0.000 0.193 168 E C 1.933 178.541 176.600 0.013 0.000 0.989 168 E CA 1.154 57.561 56.400 0.013 0.000 0.800 168 E CB -0.266 29.450 29.700 0.026 0.000 0.746 168 E HN 0.385 nan 8.360 nan 0.000 0.452 169 Y N 1.033 121.293 120.300 -0.067 0.000 2.145 169 Y HA -0.193 4.309 4.550 -0.079 0.000 0.286 169 Y C 1.979 177.802 175.900 -0.128 0.000 1.145 169 Y CA 1.788 59.839 58.100 -0.082 0.000 1.148 169 Y CB -0.174 38.246 38.460 -0.065 0.000 0.981 169 Y HN 0.033 nan 8.280 nan 0.000 0.507 170 L N 0.446 121.682 121.223 0.021 0.000 2.083 170 L HA -0.275 4.018 4.340 -0.079 0.000 0.209 170 L C 2.506 179.226 176.870 -0.251 0.000 1.083 170 L CA 1.694 56.448 54.840 -0.144 0.000 0.752 170 L CB -0.743 41.269 42.059 -0.079 0.000 0.899 170 L HN 0.425 nan 8.230 nan 0.000 0.433 171 N N 0.152 118.738 118.700 -0.190 0.000 2.166 171 N HA -0.196 4.496 4.740 -0.079 0.000 0.186 171 N C 1.805 177.182 175.510 -0.222 0.000 1.019 171 N CA 1.002 53.932 53.050 -0.200 0.000 0.856 171 N CB 0.217 38.616 38.487 -0.146 0.000 0.993 171 N HN 0.245 nan 8.380 nan 0.000 0.426 172 K N 0.979 121.225 120.400 -0.256 0.000 2.057 172 K HA -0.039 4.234 4.320 -0.079 0.000 0.206 172 K C 2.090 178.493 176.600 -0.329 0.000 1.050 172 K CA 0.428 56.549 56.287 -0.276 0.000 0.935 172 K CB -0.290 32.020 32.500 -0.318 0.000 0.715 172 K HN 0.279 nan 8.250 nan 0.000 0.439 173 I N 1.027 121.319 120.570 -0.464 0.000 2.286 173 I HA -0.199 3.923 4.170 -0.079 0.000 0.248 173 I C 2.400 178.286 176.117 -0.386 0.000 1.115 173 I CA 0.955 61.961 61.300 -0.489 0.000 1.392 173 I CB -0.989 36.591 38.000 -0.700 0.000 1.065 173 I HN -0.163 nan 8.210 nan 0.000 0.418 174 V N 0.808 120.510 119.914 -0.353 0.000 2.358 174 V HA -0.263 3.809 4.120 -0.079 0.000 0.246 174 V C 2.578 178.604 176.094 -0.113 0.000 1.047 174 V CA 1.913 64.099 62.300 -0.190 0.000 1.035 174 V CB -0.603 31.101 31.823 -0.197 0.000 0.658 174 V HN 0.452 nan 8.190 nan 0.000 0.452 175 E N 0.178 120.293 120.200 -0.142 0.000 2.051 175 E HA -0.230 4.073 4.350 -0.079 0.000 0.192 175 E C 2.175 178.725 176.600 -0.084 0.000 0.991 175 E CA 1.793 58.130 56.400 -0.105 0.000 0.799 175 E CB -0.181 29.452 29.700 -0.112 0.000 0.748 175 E HN 0.614 nan 8.360 nan 0.000 0.449 176 I N 0.868 121.379 120.570 -0.099 0.000 2.252 176 I HA -0.236 3.886 4.170 -0.079 0.000 0.245 176 I C 2.593 178.693 176.117 -0.028 0.000 1.102 176 I CA 0.904 62.160 61.300 -0.073 0.000 1.385 176 I CB -0.358 37.589 38.000 -0.088 0.000 1.064 176 I HN 0.207 nan 8.210 nan 0.000 0.414 177 A N 1.160 123.998 122.820 0.030 0.000 1.877 177 A HA -0.219 4.054 4.320 -0.079 0.000 0.216 177 A C 2.050 179.671 177.584 0.061 0.000 1.186 177 A CA 1.952 54.069 52.037 0.133 0.000 0.620 177 A CB -0.673 18.541 19.000 0.358 0.000 0.822 177 A HN 0.406 nan 8.150 nan 0.000 0.443 178 N N 0.536 119.253 118.700 0.027 0.000 2.223 178 N HA -0.117 4.576 4.740 -0.079 0.000 0.185 178 N C 1.036 176.523 175.510 -0.037 0.000 1.016 178 N CA 1.382 54.434 53.050 0.004 0.000 0.863 178 N CB -0.429 38.049 38.487 -0.015 0.000 0.983 178 N HN 0.441 nan 8.380 nan 0.000 0.429 179 D N 0.782 121.145 120.400 -0.063 0.000 2.178 179 D HA -0.060 4.533 4.640 -0.079 0.000 0.202 179 D C 0.874 177.071 176.300 -0.171 0.000 0.974 179 D CA 0.798 54.741 54.000 -0.096 0.000 0.841 179 D CB 0.076 40.821 40.800 -0.092 0.000 0.953 179 D HN 0.237 nan 8.370 nan 0.000 0.478 183 R N 0.616 121.016 120.500 -0.167 0.000 2.096 183 R HA 0.001 4.293 4.340 -0.079 0.000 0.235 183 R C 1.564 177.807 176.300 -0.095 0.000 1.127 183 R CA 1.635 57.625 56.100 -0.183 0.000 0.968 183 R CB -0.207 29.911 30.300 -0.302 0.000 0.861 183 R HN -0.011 nan 8.270 nan 0.000 0.440 184 F N 1.682 121.620 119.950 -0.020 0.000 2.102 184 F HA -0.171 4.307 4.527 -0.082 0.000 0.298 184 F C 2.242 178.063 175.800 0.034 0.000 1.105 184 F CA 1.181 59.176 58.000 -0.008 0.000 1.239 184 F CB -0.466 38.559 39.000 0.042 0.000 0.991 184 F HN -0.181 nan 8.300 nan 0.000 0.474 185 K N 0.881 121.423 120.400 0.236 0.000 2.063 185 K HA -0.209 4.063 4.320 -0.079 0.000 0.208 185 K C 1.850 178.518 176.600 0.114 0.000 1.048 185 K CA 1.753 58.134 56.287 0.157 0.000 0.928 185 K CB -1.043 31.524 32.500 0.113 0.000 0.713 185 K HN 0.586 nan 8.250 nan 0.000 0.442 186 E N 1.121 121.365 120.200 0.072 0.000 2.150 186 E HA -0.134 4.168 4.350 -0.079 0.000 0.193 186 E C 1.708 178.343 176.600 0.058 0.000 0.985 186 E CA 0.901 57.328 56.400 0.045 0.000 0.814 186 E CB -0.083 29.621 29.700 0.007 0.000 0.752 186 E HN 0.206 nan 8.360 nan 0.000 0.466 187 K N 0.710 121.144 120.400 0.058 0.000 2.062 187 K HA -0.004 4.268 4.320 -0.079 0.000 0.205 187 K C 2.306 179.088 176.600 0.304 0.000 1.051 187 K CA 1.016 57.333 56.287 0.049 0.000 0.941 187 K CB -0.104 32.239 32.500 -0.262 0.000 0.719 187 K HN 0.160 nan 8.250 nan 0.000 0.440 188 L N 1.278 122.711 121.223 0.351 0.000 2.042 188 L HA -0.234 4.059 4.340 -0.079 0.000 0.210 188 L C 2.298 179.263 176.870 0.158 0.000 1.076 188 L CA 1.489 56.509 54.840 0.300 0.000 0.749 188 L CB -0.385 41.794 42.059 0.200 0.000 0.893 188 L HN 0.151 nan 8.230 nan 0.000 0.432 189 K N -0.275 120.198 120.400 0.123 0.000 2.057 189 K HA -0.220 4.052 4.320 -0.079 0.000 0.207 189 K C 2.240 178.884 176.600 0.073 0.000 1.049 189 K CA 1.333 57.666 56.287 0.077 0.000 0.931 189 K CB -0.185 32.351 32.500 0.060 0.000 0.714 189 K HN 0.181 nan 8.250 nan 0.000 0.440 190 R N 1.071 121.627 120.500 0.093 0.000 2.073 190 R HA -0.138 4.155 4.340 -0.079 0.000 0.234 190 R C 2.308 178.661 176.300 0.088 0.000 1.134 190 R CA 1.078 57.226 56.100 0.080 0.000 0.952 190 R CB -0.274 30.072 30.300 0.077 0.000 0.850 190 R HN 0.092 nan 8.270 nan 0.000 0.433 191 L N 1.449 122.757 121.223 0.142 0.000 2.046 191 L HA -0.132 4.161 4.340 -0.079 0.000 0.208 191 L C 2.244 179.119 176.870 0.009 0.000 1.077 191 L CA 1.951 56.840 54.840 0.081 0.000 0.747 191 L CB -0.669 41.425 42.059 0.060 0.000 0.896 191 L HN 0.293 nan 8.230 nan 0.000 0.432 192 E N -0.421 119.788 120.200 0.015 0.000 2.118 192 E HA -0.228 4.074 4.350 -0.079 0.000 0.195 192 E C 2.079 178.680 176.600 0.001 0.000 0.992 192 E CA 1.571 57.968 56.400 -0.006 0.000 0.804 192 E CB -0.052 29.652 29.700 0.007 0.000 0.741 192 E HN 0.732 nan 8.360 nan 0.000 0.458 193 S N -0.287 115.421 115.700 0.015 0.000 2.461 193 S HA -0.013 4.410 4.470 -0.079 0.000 0.228 193 S C 1.626 176.231 174.600 0.008 0.000 1.005 193 S CA 0.576 58.784 58.200 0.013 0.000 0.942 193 S CB 0.022 63.233 63.200 0.019 0.000 0.776 193 S HN 0.164 nan 8.310 nan 0.000 0.514 194 K N -0.267 120.136 120.400 0.006 0.000 2.355 194 K HA 0.378 4.651 4.320 -0.079 0.000 0.198 194 K C 1.190 177.782 176.600 -0.014 0.000 1.039 194 K CA -0.076 56.212 56.287 0.001 0.000 1.075 194 K CB -0.038 32.467 32.500 0.008 0.000 0.870 194 K HN 0.200 nan 8.250 nan 0.000 0.540 195 I N 2.432 122.985 120.570 -0.029 0.000 2.454 195 I HA -0.235 3.888 4.170 -0.079 0.000 0.254 195 I C 1.713 177.815 176.117 -0.026 0.000 1.156 195 I CA 1.158 62.425 61.300 -0.055 0.000 1.433 195 I CB -0.273 37.678 38.000 -0.082 0.000 1.082 195 I HN 0.144 nan 8.210 nan 0.000 0.432 196 N N 0.449 119.145 118.700 -0.007 0.000 2.443 196 N HA -0.120 4.572 4.740 -0.079 0.000 0.184 196 N C 1.795 177.314 175.510 0.015 0.000 1.037 196 N CA 1.045 54.100 53.050 0.009 0.000 0.896 196 N CB -0.062 38.431 38.487 0.010 0.000 0.959 196 N HN 0.391 nan 8.380 nan 0.000 0.442 197 A N -0.081 122.744 122.820 0.008 0.000 2.067 197 A HA -0.008 4.265 4.320 -0.079 0.000 0.219 197 A C 1.938 179.535 177.584 0.022 0.000 1.158 197 A CA 0.642 52.685 52.037 0.011 0.000 0.661 197 A CB -0.449 18.553 19.000 0.004 0.000 0.801 197 A HN 0.390 nan 8.150 nan 0.000 0.452 198 L N -0.264 120.978 121.223 0.032 0.000 2.395 198 L HA -0.011 4.281 4.340 -0.079 0.000 0.218 198 L C 0.341 177.266 176.870 0.092 0.000 1.130 198 L CA -0.165 54.721 54.840 0.077 0.000 0.826 198 L CB -0.477 41.651 42.059 0.115 0.000 0.941 198 L HN 0.312 nan 8.230 nan 0.000 0.451 199 N N 1.108 119.847 118.700 0.066 0.000 2.479 199 N HA 0.112 4.804 4.740 -0.079 0.000 0.257 199 N C 0.211 175.740 175.510 0.031 0.000 1.232 199 N CA 0.315 53.398 53.050 0.054 0.000 0.920 199 N CB 0.835 39.348 38.487 0.043 0.000 1.105 199 N HN 0.146 nan 8.380 nan 0.000 0.444 200 R N 0.000 120.511 120.500 0.019 0.000 2.786 200 R HA 0.000 4.293 4.340 -0.079 0.000 0.208 200 R CA 0.000 56.104 56.100 0.006 0.000 0.921 200 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535