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 2o9g_1_A DATA FIRST_RESID -2 DATA SEQUENCE ASHMFRKLAA ESFGTFWLVF GGSGSAVLAA GFPELGIGFA GVALAFGLTV DATA SEQUENCE LTMAFAVGHI SGGHFNPAVT IGLWAGGRFP AKEVVGYVIA QVVGGIVAAA DATA SEQUENCE LLYLIASGKT GFDAAASGFA SNGYGEHSPG GYSMLSALVV ELVLSAGFLL DATA SEQUENCE VIHGATDKFA PAGFAPIAIG LACTLIHLIS IPVTNTSVNP ARSTAVAIFQ DATA SEQUENCE GGWALEQLWF FWVVPIVGGI IGGLIYRTLL EKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 -2 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 -2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 -1 S N -1.924 113.735 115.700 -0.067 0.000 2.364 -1 S HA 0.231 4.711 4.470 0.015 0.000 0.274 -1 S C 0.209 174.858 174.600 0.082 0.000 1.016 -1 S CA 0.143 58.346 58.200 0.004 0.000 1.332 -1 S CB -0.564 62.644 63.200 0.014 0.000 1.056 -1 S HN 0.524 nan 8.310 nan 0.000 0.525 0 H N 0.970 120.002 119.070 -0.064 0.000 2.871 0 H HA 0.204 4.769 4.556 0.015 0.000 0.355 0 H C 1.348 176.646 175.328 -0.050 0.000 1.092 0 H CA 0.261 56.296 56.048 -0.022 0.000 1.420 0 H CB 0.647 30.434 29.762 0.041 0.000 1.400 0 H HN 0.135 nan 8.280 nan 0.000 0.604 1 M N 3.165 122.864 119.600 0.165 0.000 2.202 1 M HA -0.173 4.316 4.480 0.015 0.000 0.262 1 M C 1.642 178.019 176.300 0.128 0.000 1.063 1 M CA 1.623 57.007 55.300 0.140 0.000 1.097 1 M CB -0.507 32.178 32.600 0.143 0.000 1.382 1 M HN 0.683 nan 8.290 nan 0.000 0.413 2 F N -0.952 119.042 119.950 0.075 0.000 2.325 2 F HA 0.050 4.586 4.527 0.016 0.000 0.299 2 F C 1.795 177.612 175.800 0.029 0.000 1.090 2 F CA 0.860 58.884 58.000 0.040 0.000 1.392 2 F CB -0.819 38.202 39.000 0.035 0.000 1.053 2 F HN 0.019 nan 8.300 nan 0.000 0.521 3 R N 1.171 121.231 120.500 -0.733 0.000 2.092 3 R HA -0.047 4.302 4.340 0.015 0.000 0.231 3 R C 2.090 178.272 176.300 -0.196 0.000 1.119 3 R CA 1.530 57.343 56.100 -0.479 0.000 0.970 3 R CB -0.396 29.598 30.300 -0.509 0.000 0.864 3 R HN 0.365 nan 8.270 nan 0.000 0.440 4 K N 0.732 121.049 120.400 -0.137 0.000 2.057 4 K HA -0.062 4.267 4.320 0.015 0.000 0.206 4 K C 2.134 178.601 176.600 -0.222 0.000 1.050 4 K CA 1.059 57.277 56.287 -0.116 0.000 0.935 4 K CB -0.097 32.411 32.500 0.014 0.000 0.715 4 K HN 0.141 nan 8.250 nan 0.000 0.439 5 L N 0.544 121.676 121.223 -0.151 0.000 2.056 5 L HA -0.138 4.211 4.340 0.015 0.000 0.207 5 L C 2.634 179.402 176.870 -0.170 0.000 1.078 5 L CA 0.981 55.721 54.840 -0.167 0.000 0.749 5 L CB -0.635 41.408 42.059 -0.026 0.000 0.901 5 L HN 0.191 nan 8.230 nan 0.000 0.433 6 A N 0.271 123.007 122.820 -0.141 0.000 1.902 6 A HA -0.184 4.145 4.320 0.015 0.000 0.217 6 A C 2.557 180.021 177.584 -0.200 0.000 1.181 6 A CA 1.774 53.660 52.037 -0.253 0.000 0.623 6 A CB -0.674 18.266 19.000 -0.099 0.000 0.818 6 A HN 0.399 nan 8.150 nan 0.000 0.443 7 A N -0.475 122.326 122.820 -0.032 0.000 1.908 7 A HA -0.170 4.159 4.320 0.015 0.000 0.218 7 A C 1.975 179.626 177.584 0.112 0.000 1.181 7 A CA 1.746 53.834 52.037 0.085 0.000 0.627 7 A CB -0.434 18.571 19.000 0.009 0.000 0.818 7 A HN 0.470 nan 8.150 nan 0.000 0.445 8 E N -0.029 120.146 120.200 -0.042 0.000 2.072 8 E HA -0.096 4.263 4.350 0.015 0.000 0.191 8 E C 2.375 179.028 176.600 0.088 0.000 0.985 8 E CA 1.244 57.657 56.400 0.021 0.000 0.801 8 E CB -0.453 29.053 29.700 -0.323 0.000 0.750 8 E HN 0.533 nan 8.360 nan 0.000 0.452 9 S N 0.203 115.863 115.700 -0.067 0.000 2.356 9 S HA -0.068 4.411 4.470 0.015 0.000 0.223 9 S C 1.798 176.399 174.600 0.002 0.000 1.032 9 S CA 0.849 58.999 58.200 -0.083 0.000 1.005 9 S CB -0.323 62.709 63.200 -0.279 0.000 0.867 9 S HN 0.240 nan 8.310 nan 0.000 0.449 10 F N 1.319 121.284 119.950 0.026 0.000 2.171 10 F HA -0.050 4.486 4.527 0.015 0.000 0.300 10 F C 2.643 178.450 175.800 0.011 0.000 1.090 10 F CA 0.656 58.636 58.000 -0.033 0.000 1.293 10 F CB -0.631 38.284 39.000 -0.142 0.000 1.013 10 F HN 0.325 nan 8.300 nan 0.000 0.486 11 G N -0.555 108.301 108.800 0.093 0.000 2.402 11 G HA2 -0.187 3.782 3.960 0.015 0.000 0.216 11 G HA3 -0.187 3.782 3.960 0.015 0.000 0.216 11 G C 1.611 176.383 174.900 -0.213 0.000 1.162 11 G CA 1.332 46.176 45.100 -0.426 0.000 0.777 11 G HN 0.252 nan 8.290 nan 0.000 0.539 12 T N 0.978 115.596 114.554 0.108 0.000 2.821 12 T HA -0.108 4.252 4.350 0.015 0.000 0.267 12 T C 1.931 176.764 174.700 0.221 0.000 1.046 12 T CA 0.995 63.213 62.100 0.195 0.000 1.139 12 T CB -0.299 68.710 68.868 0.236 0.000 0.871 12 T HN 0.229 nan 8.240 nan 0.000 0.454 13 F N 0.891 120.923 119.950 0.137 0.000 2.091 13 F HA -0.149 4.388 4.527 0.016 0.000 0.299 13 F C 2.240 178.180 175.800 0.232 0.000 1.103 13 F CA 1.259 59.367 58.000 0.179 0.000 1.228 13 F CB -0.436 38.680 39.000 0.192 0.000 0.984 13 F HN 0.267 nan 8.300 nan 0.000 0.477 14 W N 0.778 122.247 121.300 0.282 0.000 2.358 14 W HA -0.238 4.434 4.660 0.021 0.000 0.303 14 W C 2.314 178.820 176.519 -0.022 0.000 1.208 14 W CA 1.431 58.858 57.345 0.137 0.000 1.274 14 W CB -0.537 28.935 29.460 0.021 0.000 1.138 14 W HN 0.202 nan 8.180 nan 0.000 0.515 15 L N 0.316 121.578 121.223 0.064 0.000 1.989 15 L HA -0.275 4.074 4.340 0.015 0.000 0.211 15 L C 2.309 179.082 176.870 -0.163 0.000 1.071 15 L CA 1.739 56.548 54.840 -0.050 0.000 0.749 15 L CB -0.923 41.197 42.059 0.102 0.000 0.890 15 L HN -0.224 nan 8.230 nan 0.000 0.431 16 V N -0.718 119.148 119.914 -0.080 0.000 2.307 16 V HA -0.320 3.810 4.120 0.015 0.000 0.245 16 V C 2.174 178.096 176.094 -0.287 0.000 1.045 16 V CA 2.143 64.364 62.300 -0.132 0.000 1.024 16 V CB -0.681 31.109 31.823 -0.055 0.000 0.651 16 V HN 0.462 nan 8.190 nan 0.000 0.449 17 F N 1.460 121.119 119.950 -0.486 0.000 2.134 17 F HA -0.084 4.453 4.527 0.017 0.000 0.299 17 F C 2.132 177.607 175.800 -0.541 0.000 1.097 17 F CA 1.831 59.511 58.000 -0.533 0.000 1.264 17 F CB -0.492 38.141 39.000 -0.611 0.000 1.001 17 F HN 0.157 nan 8.300 nan 0.000 0.479 18 G N -0.939 107.566 108.800 -0.492 0.000 2.408 18 G HA2 -0.041 3.928 3.960 0.015 0.000 0.213 18 G HA3 -0.041 3.928 3.960 0.015 0.000 0.213 18 G C 1.851 176.282 174.900 -0.783 0.000 1.177 18 G CA 0.533 45.236 45.100 -0.662 0.000 0.802 18 G HN 0.548 nan 8.290 nan 0.000 0.533 19 G N 0.907 109.062 108.800 -1.076 0.000 2.434 19 G HA2 -0.125 3.844 3.960 0.015 0.000 0.214 19 G HA3 -0.125 3.844 3.960 0.015 0.000 0.214 19 G C 2.121 176.247 174.900 -1.290 0.000 1.202 19 G CA 1.503 45.363 45.100 -2.067 0.000 0.788 19 G HN 0.394 nan 8.290 nan 0.000 0.539 20 S N 0.926 116.160 115.700 -0.777 0.000 2.382 20 S HA -0.053 4.426 4.470 0.015 0.000 0.228 20 S C 2.486 176.786 174.600 -0.500 0.000 1.027 20 S CA 1.187 59.136 58.200 -0.419 0.000 0.991 20 S CB -0.617 62.361 63.200 -0.371 0.000 0.823 20 S HN 0.537 nan 8.310 nan 0.000 0.469 21 G N 1.958 110.386 108.800 -0.620 0.000 2.418 21 G HA2 -0.239 3.730 3.960 0.015 0.000 0.217 21 G HA3 -0.239 3.730 3.960 0.015 0.000 0.217 21 G C 1.689 176.317 174.900 -0.454 0.000 1.158 21 G CA 1.387 46.104 45.100 -0.638 0.000 0.771 21 G HN 0.665 nan 8.290 nan 0.000 0.545 22 S N 1.207 116.648 115.700 -0.432 0.000 2.382 22 S HA 0.115 4.594 4.470 0.015 0.000 0.228 22 S C 2.573 177.064 174.600 -0.180 0.000 1.027 22 S CA 1.591 59.616 58.200 -0.291 0.000 0.991 22 S CB -0.434 62.590 63.200 -0.292 0.000 0.823 22 S HN 0.604 nan 8.310 nan 0.000 0.469 23 A N 1.304 124.020 122.820 -0.174 0.000 1.873 23 A HA 0.144 4.473 4.320 0.015 0.000 0.215 23 A C 2.434 179.989 177.584 -0.047 0.000 1.186 23 A CA 1.518 53.528 52.037 -0.045 0.000 0.616 23 A CB -1.000 18.004 19.000 0.007 0.000 0.823 23 A HN 0.460 nan 8.150 nan 0.000 0.442 24 V N -0.135 119.694 119.914 -0.142 0.000 2.379 24 V HA -0.155 3.974 4.120 0.015 0.000 0.245 24 V C 2.393 178.454 176.094 -0.056 0.000 1.044 24 V CA 1.845 64.090 62.300 -0.091 0.000 1.036 24 V CB -0.561 31.135 31.823 -0.211 0.000 0.664 24 V HN 0.537 nan 8.190 nan 0.000 0.453 25 L N -0.791 120.357 121.223 -0.125 0.000 2.354 25 L HA 0.258 4.607 4.340 0.015 0.000 0.212 25 L C 2.148 179.014 176.870 -0.007 0.000 1.091 25 L CA 1.103 55.890 54.840 -0.088 0.000 0.828 25 L CB -0.335 41.621 42.059 -0.171 0.000 0.973 25 L HN 0.301 nan 8.230 nan 0.000 0.461 26 A N -0.792 122.010 122.820 -0.030 0.000 2.141 26 A HA 0.443 4.772 4.320 0.015 0.000 0.201 26 A C 2.254 179.865 177.584 0.045 0.000 1.344 26 A CA 0.650 52.683 52.037 -0.007 0.000 0.971 26 A CB -0.164 18.779 19.000 -0.095 0.000 1.035 26 A HN 0.144 nan 8.150 nan 0.000 0.480 27 A N 0.160 123.003 122.820 0.038 0.000 1.883 27 A HA 0.112 4.441 4.320 0.015 0.000 0.217 27 A C 2.004 179.622 177.584 0.056 0.000 1.186 27 A CA 1.991 54.062 52.037 0.058 0.000 0.624 27 A CB -1.009 18.055 19.000 0.105 0.000 0.822 27 A HN 0.962 nan 8.150 nan 0.000 0.444 28 G N -2.287 106.557 108.800 0.073 0.000 3.434 28 G HA2 0.356 4.325 3.960 0.015 0.000 0.258 28 G HA3 0.356 4.325 3.960 0.015 0.000 0.258 28 G C 0.079 175.022 174.900 0.071 0.000 1.128 28 G CA -0.466 44.662 45.100 0.047 0.000 0.792 28 G HN 0.300 nan 8.290 nan 0.000 0.539 29 F N 3.159 123.094 119.950 -0.024 0.000 2.602 29 F HA 0.253 4.787 4.527 0.012 0.000 0.385 29 F C -1.419 174.367 175.800 -0.023 0.000 1.063 29 F CA -2.271 55.716 58.000 -0.023 0.000 1.233 29 F CB 0.660 39.642 39.000 -0.029 0.000 1.067 29 F HN -0.020 nan 8.300 nan 0.000 0.564 30 P HA -0.058 nan 4.420 nan 0.000 0.264 30 P C 0.033 177.367 177.300 0.056 0.000 1.193 30 P CA 0.533 63.549 63.100 -0.141 0.000 0.763 30 P CB 0.878 32.422 31.700 -0.260 0.000 0.810 31 E N 0.991 121.221 120.200 0.051 0.000 5.052 31 E HA -0.234 4.125 4.350 0.015 0.000 0.167 31 E C 0.995 177.650 176.600 0.092 0.000 1.146 31 E CA 1.778 58.217 56.400 0.064 0.000 2.262 31 E CB -1.486 28.251 29.700 0.061 0.000 1.785 31 E HN 0.481 nan 8.360 nan 0.000 0.455 32 L N 0.646 121.974 121.223 0.176 0.000 2.766 32 L HA 0.298 4.648 4.340 0.015 0.000 0.242 32 L C 1.375 178.289 176.870 0.075 0.000 1.136 32 L CA 0.300 55.203 54.840 0.106 0.000 0.933 32 L CB 0.607 42.714 42.059 0.081 0.000 1.241 32 L HN 0.075 nan 8.230 nan 0.000 0.522 33 G N 0.767 109.655 108.800 0.147 0.000 2.664 33 G HA2 0.158 4.127 3.960 0.015 0.000 0.242 33 G HA3 0.158 4.127 3.960 0.015 0.000 0.242 33 G C 1.033 175.952 174.900 0.031 0.000 1.225 33 G CA -0.281 44.887 45.100 0.114 0.000 0.849 33 G HN 0.329 nan 8.290 nan 0.000 0.581 34 I N -1.085 119.493 120.570 0.012 0.000 3.226 34 I HA 0.385 4.564 4.170 0.015 0.000 0.277 34 I C 1.168 177.292 176.117 0.013 0.000 1.243 34 I CA 0.484 61.783 61.300 -0.002 0.000 1.459 34 I CB -0.642 37.345 38.000 -0.021 0.000 1.093 34 I HN 0.951 nan 8.210 nan 0.000 0.453 35 G N 1.276 110.080 108.800 0.008 0.000 2.796 35 G HA2 -0.295 3.675 3.960 0.015 0.000 0.226 35 G HA3 -0.295 3.675 3.960 0.015 0.000 0.226 35 G C 0.089 175.059 174.900 0.117 0.000 1.381 35 G CA 0.129 45.211 45.100 -0.030 0.000 0.867 35 G HN 0.359 nan 8.290 nan 0.000 0.552 36 F N 0.665 120.634 119.950 0.031 0.000 2.161 36 F HA -0.076 4.455 4.527 0.007 0.000 0.300 36 F C 3.128 178.952 175.800 0.039 0.000 1.089 36 F CA 1.442 59.466 58.000 0.040 0.000 1.282 36 F CB -0.281 38.741 39.000 0.037 0.000 1.010 36 F HN 0.622 nan 8.300 nan 0.000 0.485 37 A N 0.438 123.386 122.820 0.212 0.000 1.930 37 A HA -0.057 4.273 4.320 0.015 0.000 0.217 37 A C 2.428 180.066 177.584 0.090 0.000 1.175 37 A CA 1.617 53.731 52.037 0.128 0.000 0.627 37 A CB -1.411 17.640 19.000 0.085 0.000 0.815 37 A HN 0.388 nan 8.150 nan 0.000 0.443 38 G N -0.641 108.203 108.800 0.073 0.000 2.408 38 G HA2 -0.052 3.917 3.960 0.015 0.000 0.217 38 G HA3 -0.052 3.917 3.960 0.015 0.000 0.217 38 G C 1.473 176.387 174.900 0.023 0.000 1.150 38 G CA 1.158 46.276 45.100 0.030 0.000 0.776 38 G HN 0.296 nan 8.290 nan 0.000 0.542 39 V N 1.543 121.502 119.914 0.076 0.000 2.358 39 V HA -0.105 4.024 4.120 0.015 0.000 0.246 39 V C 3.321 179.480 176.094 0.107 0.000 1.047 39 V CA 1.915 64.261 62.300 0.076 0.000 1.035 39 V CB -0.828 31.102 31.823 0.178 0.000 0.658 39 V HN 0.461 nan 8.190 nan 0.000 0.452 40 A N 0.030 122.920 122.820 0.117 0.000 1.883 40 A HA -0.242 4.087 4.320 0.015 0.000 0.217 40 A C 2.189 179.798 177.584 0.041 0.000 1.186 40 A CA 2.291 54.379 52.037 0.084 0.000 0.624 40 A CB -0.691 18.379 19.000 0.117 0.000 0.822 40 A HN 0.446 nan 8.150 nan 0.000 0.444 41 L N -0.210 121.034 121.223 0.036 0.000 2.012 41 L HA -0.123 4.226 4.340 0.015 0.000 0.210 41 L C 2.711 179.567 176.870 -0.024 0.000 1.073 41 L CA 2.373 57.223 54.840 0.017 0.000 0.748 41 L CB -0.946 41.122 42.059 0.014 0.000 0.891 41 L HN 0.374 nan 8.230 nan 0.000 0.431 42 A N -0.998 121.773 122.820 -0.082 0.000 1.883 42 A HA -0.238 4.091 4.320 0.015 0.000 0.217 42 A C 2.177 179.612 177.584 -0.248 0.000 1.186 42 A CA 2.054 53.972 52.037 -0.198 0.000 0.624 42 A CB -1.206 17.611 19.000 -0.304 0.000 0.822 42 A HN 0.456 nan 8.150 nan 0.000 0.444 43 F N 0.348 120.120 119.950 -0.297 0.000 2.095 43 F HA -0.102 4.428 4.527 0.006 0.000 0.298 43 F C 2.692 178.381 175.800 -0.185 0.000 1.104 43 F CA 1.510 59.300 58.000 -0.351 0.000 1.232 43 F CB -0.853 37.680 39.000 -0.779 0.000 0.987 43 F HN 0.289 nan 8.300 nan 0.000 0.475 44 G N -0.127 108.713 108.800 0.067 0.000 2.422 44 G HA2 -0.202 3.768 3.960 0.015 0.000 0.218 44 G HA3 -0.202 3.768 3.960 0.015 0.000 0.218 44 G C 1.707 176.667 174.900 0.100 0.000 1.146 44 G CA 0.846 46.003 45.100 0.095 0.000 0.769 44 G HN 0.321 nan 8.290 nan 0.000 0.547 45 L N 1.259 122.514 121.223 0.053 0.000 2.141 45 L HA -0.065 4.284 4.340 0.015 0.000 0.209 45 L C 3.343 180.277 176.870 0.107 0.000 1.094 45 L CA 1.616 56.504 54.840 0.080 0.000 0.763 45 L CB -0.981 41.103 42.059 0.042 0.000 0.908 45 L HN 0.440 nan 8.230 nan 0.000 0.437 46 T N -2.906 111.650 114.554 0.004 0.000 2.746 46 T HA -0.138 4.221 4.350 0.015 0.000 0.267 46 T C 1.806 176.630 174.700 0.207 0.000 1.039 46 T CA 1.313 63.432 62.100 0.032 0.000 1.142 46 T CB -0.682 68.064 68.868 -0.204 0.000 0.866 46 T HN 0.090 nan 8.240 nan 0.000 0.444 47 V N 1.508 121.537 119.914 0.192 0.000 2.379 47 V HA 0.045 4.174 4.120 0.015 0.000 0.245 47 V C 2.614 178.869 176.094 0.268 0.000 1.044 47 V CA 1.521 63.993 62.300 0.287 0.000 1.036 47 V CB -0.725 31.297 31.823 0.331 0.000 0.664 47 V HN 0.492 nan 8.190 nan 0.000 0.453 48 L N 0.523 121.873 121.223 0.212 0.000 2.017 48 L HA -0.201 4.149 4.340 0.015 0.000 0.208 48 L C 2.741 179.767 176.870 0.260 0.000 1.073 48 L CA 2.536 57.482 54.840 0.177 0.000 0.745 48 L CB -0.557 41.625 42.059 0.205 0.000 0.894 48 L HN 0.620 nan 8.230 nan 0.000 0.432 49 T N -3.055 111.681 114.554 0.303 0.000 2.777 49 T HA -0.178 4.181 4.350 0.015 0.000 0.266 49 T C 1.882 176.721 174.700 0.232 0.000 1.040 49 T CA 1.183 63.476 62.100 0.322 0.000 1.141 49 T CB -0.311 68.764 68.868 0.344 0.000 0.868 49 T HN 0.180 nan 8.240 nan 0.000 0.444 50 M N 1.337 121.039 119.600 0.169 0.000 2.349 50 M HA 0.320 4.809 4.480 0.015 0.000 0.266 50 M C 2.804 179.273 176.300 0.280 0.000 1.076 50 M CA 1.107 56.429 55.300 0.037 0.000 1.126 50 M CB -1.418 30.977 32.600 -0.341 0.000 1.392 50 M HN 0.522 nan 8.290 nan 0.000 0.440 51 A N -0.222 122.812 122.820 0.357 0.000 1.902 51 A HA -0.162 4.167 4.320 0.015 0.000 0.217 51 A C 1.902 179.533 177.584 0.079 0.000 1.181 51 A CA 1.399 53.572 52.037 0.226 0.000 0.623 51 A CB -0.889 18.142 19.000 0.052 0.000 0.818 51 A HN 0.345 nan 8.150 nan 0.000 0.443 52 F N 0.082 120.111 119.950 0.131 0.000 2.186 52 F HA -0.038 4.496 4.527 0.012 0.000 0.299 52 F C 2.746 178.602 175.800 0.093 0.000 1.090 52 F CA 0.765 58.823 58.000 0.097 0.000 1.307 52 F CB -0.595 38.447 39.000 0.069 0.000 1.019 52 F HN 0.263 nan 8.300 nan 0.000 0.489 53 A N -0.403 122.555 122.820 0.230 0.000 1.897 53 A HA -0.022 4.308 4.320 0.015 0.000 0.215 53 A C 1.861 179.421 177.584 -0.039 0.000 1.181 53 A CA 2.140 54.234 52.037 0.096 0.000 0.620 53 A CB -0.822 18.158 19.000 -0.033 0.000 0.821 53 A HN 0.287 nan 8.150 nan 0.000 0.443 54 V N -4.209 115.656 119.914 -0.081 0.000 3.382 54 V HA 0.434 4.563 4.120 0.015 0.000 0.296 54 V C 1.656 177.604 176.094 -0.244 0.000 1.529 54 V CA 0.674 62.828 62.300 -0.243 0.000 1.048 54 V CB -0.410 31.396 31.823 -0.028 0.000 0.878 54 V HN 0.335 nan 8.190 nan 0.000 0.442 55 G N 2.156 110.879 108.800 -0.128 0.000 2.442 55 G HA2 -0.301 3.668 3.960 0.015 0.000 0.219 55 G HA3 -0.301 3.668 3.960 0.015 0.000 0.219 55 G C 1.215 176.058 174.900 -0.095 0.000 1.141 55 G CA 1.744 46.791 45.100 -0.088 0.000 0.763 55 G HN 0.970 nan 8.290 nan 0.000 0.554 56 H N -0.599 118.494 119.070 0.038 0.000 2.559 56 H HA 0.291 4.856 4.556 0.015 0.000 0.273 56 H C 2.013 177.352 175.328 0.019 0.000 1.000 56 H CA 0.646 56.709 56.048 0.026 0.000 1.195 56 H CB -0.216 29.562 29.762 0.027 0.000 1.368 56 H HN 0.434 nan 8.280 nan 0.000 0.592 57 I N 0.102 120.554 120.570 -0.197 0.000 2.522 57 I HA -0.077 4.102 4.170 0.015 0.000 0.240 57 I C 1.947 178.046 176.117 -0.030 0.000 1.078 57 I CA 1.084 62.339 61.300 -0.074 0.000 1.422 57 I CB -0.053 37.868 38.000 -0.132 0.000 1.188 57 I HN 0.445 nan 8.210 nan 0.000 0.442 58 S N -0.565 115.093 115.700 -0.070 0.000 2.523 58 S HA 0.359 4.838 4.470 0.015 0.000 0.217 58 S C 1.445 176.028 174.600 -0.029 0.000 0.996 58 S CA 0.390 58.570 58.200 -0.035 0.000 0.921 58 S CB 1.119 64.195 63.200 -0.207 0.000 0.829 58 S HN 0.625 nan 8.310 nan 0.000 0.495 59 G N 1.105 109.866 108.800 -0.064 0.000 2.254 59 G HA2 0.065 4.034 3.960 0.015 0.000 0.225 59 G HA3 0.065 4.034 3.960 0.015 0.000 0.225 59 G C 0.951 175.776 174.900 -0.124 0.000 1.003 59 G CA 0.016 45.092 45.100 -0.039 0.000 0.622 59 G HN 1.850 nan 8.290 nan 0.000 0.507 60 G N -0.229 108.355 108.800 -0.360 0.000 2.392 60 G HA2 -0.213 3.756 3.960 0.015 0.000 0.290 60 G HA3 -0.213 3.756 3.960 0.015 0.000 0.290 60 G C 0.491 174.752 174.900 -1.065 0.000 1.032 60 G CA 1.348 45.915 45.100 -0.889 0.000 1.269 60 G HN 1.049 nan 8.290 nan 0.000 0.511 61 H N -0.104 118.358 119.070 -1.013 0.000 2.320 61 H HA 0.163 4.728 4.556 0.015 0.000 0.309 61 H C 1.813 176.899 175.328 -0.403 0.000 1.057 61 H CA 0.308 56.019 56.048 -0.562 0.000 1.374 61 H CB 0.168 29.774 29.762 -0.260 0.000 1.421 61 H HN 0.705 nan 8.280 nan 0.000 0.532 62 F N 0.222 120.278 119.950 0.177 0.000 3.034 62 F HA -0.261 4.275 4.527 0.015 0.000 0.286 62 F C 0.088 175.974 175.800 0.143 0.000 0.804 62 F CA 0.281 58.366 58.000 0.140 0.000 1.161 62 F CB -1.456 37.640 39.000 0.160 0.000 1.317 62 F HN 0.297 nan 8.300 nan 0.000 0.453 63 N N -0.779 118.067 118.700 0.243 0.000 2.839 63 N HA 0.225 4.974 4.740 0.015 0.000 0.258 63 N C -2.220 173.352 175.510 0.104 0.000 1.150 63 N CA -1.610 51.538 53.050 0.164 0.000 0.957 63 N CB 1.747 40.356 38.487 0.204 0.000 1.560 63 N HN -0.383 nan 8.380 nan 0.000 0.588 64 P HA -0.097 nan 4.420 nan 0.000 0.216 64 P C 0.927 178.261 177.300 0.057 0.000 1.150 64 P CA 1.720 64.861 63.100 0.069 0.000 0.843 64 P CB 0.342 32.028 31.700 -0.023 0.000 0.787 65 A N -1.145 121.686 122.820 0.018 0.000 2.014 65 A HA -0.081 4.248 4.320 0.015 0.000 0.218 65 A C 2.255 179.856 177.584 0.029 0.000 1.163 65 A CA 1.189 53.251 52.037 0.042 0.000 0.652 65 A CB -1.443 17.578 19.000 0.035 0.000 0.808 65 A HN 0.022 nan 8.150 nan 0.000 0.449 66 V N -0.346 119.561 119.914 -0.011 0.000 2.270 66 V HA -0.211 3.918 4.120 0.015 0.000 0.245 66 V C 2.756 178.677 176.094 -0.287 0.000 1.043 66 V CA 2.496 64.695 62.300 -0.169 0.000 1.014 66 V CB -1.226 30.466 31.823 -0.219 0.000 0.645 66 V HN 0.579 nan 8.190 nan 0.000 0.447 67 T N 0.508 114.941 114.554 -0.200 0.000 2.635 67 T HA -0.198 4.161 4.350 0.015 0.000 0.267 67 T C 1.798 176.491 174.700 -0.012 0.000 1.040 67 T CA 2.108 64.093 62.100 -0.192 0.000 1.156 67 T CB -0.333 68.583 68.868 0.080 0.000 0.863 67 T HN 0.346 nan 8.240 nan 0.000 0.430 68 I N 0.947 121.581 120.570 0.105 0.000 2.315 68 I HA -0.036 4.143 4.170 0.015 0.000 0.248 68 I C 2.885 179.197 176.117 0.325 0.000 1.117 68 I CA 1.105 62.559 61.300 0.257 0.000 1.404 68 I CB -0.629 37.495 38.000 0.205 0.000 1.071 68 I HN 0.310 nan 8.210 nan 0.000 0.419 69 G N 1.007 109.904 108.800 0.161 0.000 2.422 69 G HA2 -0.183 3.786 3.960 0.015 0.000 0.218 69 G HA3 -0.183 3.786 3.960 0.015 0.000 0.218 69 G C 1.552 176.574 174.900 0.203 0.000 1.146 69 G CA 0.344 45.533 45.100 0.148 0.000 0.769 69 G HN 0.132 nan 8.290 nan 0.000 0.547 70 L N -0.539 120.736 121.223 0.087 0.000 2.141 70 L HA 0.107 4.456 4.340 0.015 0.000 0.209 70 L C 2.283 179.279 176.870 0.210 0.000 1.094 70 L CA 0.676 55.533 54.840 0.028 0.000 0.763 70 L CB -1.224 40.664 42.059 -0.284 0.000 0.908 70 L HN 0.582 nan 8.230 nan 0.000 0.437 71 W N 0.810 122.187 121.300 0.128 0.000 2.355 71 W HA -0.226 4.443 4.660 0.014 0.000 0.309 71 W C 2.409 178.997 176.519 0.115 0.000 1.206 71 W CA 2.318 59.761 57.345 0.163 0.000 1.284 71 W CB -0.364 29.197 29.460 0.169 0.000 1.145 71 W HN 0.133 nan 8.180 nan 0.000 0.502 72 A N 0.746 123.432 122.820 -0.222 0.000 1.940 72 A HA -0.042 4.287 4.320 0.015 0.000 0.219 72 A C 2.165 179.568 177.584 -0.300 0.000 1.176 72 A CA 1.814 53.545 52.037 -0.511 0.000 0.631 72 A CB -1.659 17.233 19.000 -0.181 0.000 0.814 72 A HN 0.498 nan 8.150 nan 0.000 0.446 73 G N -1.969 106.796 108.800 -0.059 0.000 2.848 73 G HA2 0.351 4.320 3.960 0.015 0.000 0.208 73 G HA3 0.351 4.320 3.960 0.015 0.000 0.208 73 G C 1.149 176.093 174.900 0.073 0.000 1.152 73 G CA 0.522 45.645 45.100 0.039 0.000 0.789 73 G HN 1.651 nan 8.290 nan 0.000 0.531 74 G N -0.050 108.727 108.800 -0.039 0.000 2.143 74 G HA2 -0.260 3.709 3.960 0.015 0.000 0.248 74 G HA3 -0.260 3.709 3.960 0.015 0.000 0.248 74 G C 1.235 176.165 174.900 0.049 0.000 0.991 74 G CA 0.382 45.466 45.100 -0.028 0.000 0.689 74 G HN 0.438 nan 8.290 nan 0.000 0.522 75 R N -1.326 119.233 120.500 0.098 0.000 2.308 75 R HA 0.410 4.759 4.340 0.015 0.000 0.202 75 R C 0.160 176.580 176.300 0.199 0.000 0.898 75 R CA 0.149 56.305 56.100 0.094 0.000 1.046 75 R CB 0.328 30.618 30.300 -0.017 0.000 1.026 75 R HN 0.544 nan 8.270 nan 0.000 0.512 76 F N 2.015 121.986 119.950 0.035 0.000 2.596 76 F HA 0.414 4.951 4.527 0.017 0.000 0.311 76 F C -2.506 173.375 175.800 0.136 0.000 1.116 76 F CA -2.382 55.652 58.000 0.058 0.000 0.957 76 F CB 2.446 41.485 39.000 0.064 0.000 1.250 76 F HN -0.180 nan 8.300 nan 0.000 0.444 77 P HA 0.204 nan 4.420 nan 0.000 0.276 77 P C -0.116 177.112 177.300 -0.120 0.000 1.230 77 P CA 0.010 62.985 63.100 -0.208 0.000 0.776 77 P CB 1.536 33.048 31.700 -0.312 0.000 0.888 78 A N 4.997 127.882 122.820 0.109 0.000 1.948 78 A HA -0.245 4.084 4.320 0.015 0.000 0.220 78 A C 1.910 179.414 177.584 -0.134 0.000 1.177 78 A CA 2.171 54.152 52.037 -0.095 0.000 0.636 78 A CB -1.112 17.856 19.000 -0.053 0.000 0.815 78 A HN 0.700 nan 8.150 nan 0.000 0.449 79 K N -0.339 119.999 120.400 -0.105 0.000 2.360 79 K HA -0.103 4.226 4.320 0.015 0.000 0.201 79 K C 1.112 177.655 176.600 -0.096 0.000 1.046 79 K CA 1.647 57.880 56.287 -0.091 0.000 0.945 79 K CB -0.175 32.281 32.500 -0.073 0.000 0.750 79 K HN 0.601 nan 8.250 nan 0.000 0.464 80 E N 0.784 120.878 120.200 -0.177 0.000 2.460 80 E HA 0.013 4.372 4.350 0.015 0.000 0.200 80 E C 1.701 178.350 176.600 0.082 0.000 1.011 80 E CA -0.033 56.288 56.400 -0.132 0.000 0.912 80 E CB 0.390 29.818 29.700 -0.454 0.000 0.953 80 E HN 0.039 nan 8.360 nan 0.000 0.494 81 V N 1.083 121.067 119.914 0.117 0.000 2.252 81 V HA -0.290 3.839 4.120 0.015 0.000 0.249 81 V C 2.270 178.474 176.094 0.183 0.000 1.056 81 V CA 1.667 64.089 62.300 0.203 0.000 1.022 81 V CB -0.438 31.407 31.823 0.038 0.000 0.641 81 V HN 0.157 nan 8.190 nan 0.000 0.445 82 V N 0.680 120.657 119.914 0.104 0.000 2.343 82 V HA -0.170 3.960 4.120 0.015 0.000 0.247 82 V C 2.614 178.806 176.094 0.163 0.000 1.051 82 V CA 2.109 64.475 62.300 0.109 0.000 1.036 82 V CB -1.408 30.444 31.823 0.049 0.000 0.654 82 V HN 0.632 nan 8.190 nan 0.000 0.451 83 G N -1.617 107.296 108.800 0.187 0.000 2.446 83 G HA2 -0.281 3.688 3.960 0.015 0.000 0.217 83 G HA3 -0.281 3.688 3.960 0.015 0.000 0.217 83 G C 1.518 176.589 174.900 0.285 0.000 1.168 83 G CA 0.979 46.207 45.100 0.213 0.000 0.771 83 G HN 0.522 nan 8.290 nan 0.000 0.551 84 Y N 0.261 120.638 120.300 0.129 0.000 2.128 84 Y HA -0.177 4.382 4.550 0.015 0.000 0.284 84 Y C 3.143 179.115 175.900 0.120 0.000 1.154 84 Y CA 0.845 59.011 58.100 0.110 0.000 1.149 84 Y CB -0.173 38.352 38.460 0.108 0.000 0.976 84 Y HN 0.052 nan 8.280 nan 0.000 0.505 85 V N 0.371 120.472 119.914 0.310 0.000 2.332 85 V HA -0.346 3.783 4.120 0.015 0.000 0.248 85 V C 2.076 178.311 176.094 0.236 0.000 1.055 85 V CA 1.963 64.424 62.300 0.268 0.000 1.038 85 V CB -0.663 31.329 31.823 0.283 0.000 0.651 85 V HN 0.403 nan 8.190 nan 0.000 0.450 86 I N 0.511 121.195 120.570 0.190 0.000 2.163 86 I HA -0.266 3.913 4.170 0.015 0.000 0.243 86 I C 2.671 178.863 176.117 0.125 0.000 1.085 86 I CA 1.614 63.003 61.300 0.148 0.000 1.347 86 I CB -0.618 37.447 38.000 0.108 0.000 1.044 86 I HN 0.294 nan 8.210 nan 0.000 0.408 87 A N 0.122 123.001 122.820 0.098 0.000 1.933 87 A HA -0.256 4.073 4.320 0.015 0.000 0.218 87 A C 2.246 179.872 177.584 0.071 0.000 1.175 87 A CA 1.627 53.689 52.037 0.041 0.000 0.628 87 A CB -0.564 18.413 19.000 -0.038 0.000 0.814 87 A HN 0.481 nan 8.150 nan 0.000 0.444 88 Q N -0.677 119.193 119.800 0.117 0.000 2.046 88 Q HA -0.079 4.270 4.340 0.015 0.000 0.200 88 Q C 2.139 178.243 176.000 0.174 0.000 0.975 88 Q CA 1.567 57.464 55.803 0.157 0.000 0.836 88 Q CB -0.336 28.510 28.738 0.180 0.000 0.896 88 Q HN 0.454 nan 8.270 nan 0.000 0.428 89 V N 0.220 120.253 119.914 0.198 0.000 2.295 89 V HA -0.238 3.891 4.120 0.015 0.000 0.246 89 V C 2.197 178.402 176.094 0.185 0.000 1.049 89 V CA 1.451 63.885 62.300 0.224 0.000 1.024 89 V CB -0.429 31.567 31.823 0.288 0.000 0.648 89 V HN 0.199 nan 8.190 nan 0.000 0.447 90 V N 0.819 120.823 119.914 0.150 0.000 2.295 90 V HA -0.193 3.936 4.120 0.015 0.000 0.246 90 V C 2.665 178.852 176.094 0.155 0.000 1.049 90 V CA 2.236 64.614 62.300 0.130 0.000 1.024 90 V CB -1.503 30.371 31.823 0.085 0.000 0.648 90 V HN 0.609 nan 8.190 nan 0.000 0.447 91 G N 0.107 108.995 108.800 0.147 0.000 2.476 91 G HA2 -0.217 3.753 3.960 0.015 0.000 0.218 91 G HA3 -0.217 3.753 3.960 0.015 0.000 0.218 91 G C 1.638 176.703 174.900 0.275 0.000 1.164 91 G CA 1.093 46.325 45.100 0.221 0.000 0.768 91 G HN 0.600 nan 8.290 nan 0.000 0.560 92 G N 0.821 109.744 108.800 0.205 0.000 2.418 92 G HA2 -0.149 3.820 3.960 0.015 0.000 0.217 92 G HA3 -0.149 3.820 3.960 0.015 0.000 0.217 92 G C 1.794 176.797 174.900 0.172 0.000 1.158 92 G CA 0.823 46.019 45.100 0.160 0.000 0.771 92 G HN 0.453 nan 8.290 nan 0.000 0.545 93 I N 0.319 121.018 120.570 0.215 0.000 2.252 93 I HA -0.138 4.042 4.170 0.015 0.000 0.245 93 I C 2.759 179.045 176.117 0.281 0.000 1.102 93 I CA 0.364 61.827 61.300 0.271 0.000 1.385 93 I CB -0.148 37.992 38.000 0.234 0.000 1.064 93 I HN 0.020 nan 8.210 nan 0.000 0.414 94 V N 1.056 121.129 119.914 0.265 0.000 2.332 94 V HA -0.331 3.798 4.120 0.015 0.000 0.248 94 V C 2.721 178.974 176.094 0.265 0.000 1.055 94 V CA 2.056 64.539 62.300 0.305 0.000 1.038 94 V CB -1.084 30.956 31.823 0.362 0.000 0.651 94 V HN 0.508 nan 8.190 nan 0.000 0.450 95 A N 0.050 122.911 122.820 0.069 0.000 1.877 95 A HA -0.145 4.184 4.320 0.015 0.000 0.216 95 A C 2.432 179.983 177.584 -0.055 0.000 1.186 95 A CA 2.207 54.017 52.037 -0.378 0.000 0.620 95 A CB -0.864 17.689 19.000 -0.744 0.000 0.822 95 A HN 0.590 nan 8.150 nan 0.000 0.443 96 A N -0.332 122.491 122.820 0.004 0.000 1.972 96 A HA 0.182 4.511 4.320 0.015 0.000 0.219 96 A C 2.464 179.854 177.584 -0.323 0.000 1.169 96 A CA 2.014 54.046 52.037 -0.007 0.000 0.635 96 A CB -0.901 18.240 19.000 0.236 0.000 0.810 96 A HN 1.020 nan 8.150 nan 0.000 0.446 97 A N -0.097 122.576 122.820 -0.245 0.000 1.873 97 A HA -0.027 4.302 4.320 0.015 0.000 0.215 97 A C 2.154 179.713 177.584 -0.042 0.000 1.186 97 A CA 1.465 53.335 52.037 -0.278 0.000 0.616 97 A CB -0.619 18.490 19.000 0.182 0.000 0.823 97 A HN 0.461 nan 8.150 nan 0.000 0.442 98 L N -0.691 120.596 121.223 0.108 0.000 2.083 98 L HA -0.141 4.209 4.340 0.015 0.000 0.209 98 L C 2.603 179.578 176.870 0.176 0.000 1.083 98 L CA 0.982 55.941 54.840 0.199 0.000 0.752 98 L CB -0.472 41.778 42.059 0.319 0.000 0.899 98 L HN 0.443 nan 8.230 nan 0.000 0.433 99 L N -1.024 120.263 121.223 0.107 0.000 2.046 99 L HA -0.291 4.058 4.340 0.015 0.000 0.208 99 L C 2.677 179.536 176.870 -0.019 0.000 1.077 99 L CA 1.621 56.406 54.840 -0.092 0.000 0.747 99 L CB -0.312 41.606 42.059 -0.235 0.000 0.896 99 L HN 0.258 nan 8.230 nan 0.000 0.432 100 Y N 0.101 120.335 120.300 -0.110 0.000 2.165 100 Y HA -0.326 4.233 4.550 0.015 0.000 0.286 100 Y C 2.345 178.141 175.900 -0.173 0.000 1.155 100 Y CA 1.917 59.881 58.100 -0.227 0.000 1.164 100 Y CB -0.143 37.938 38.460 -0.632 0.000 0.978 100 Y HN 0.201 nan 8.280 nan 0.000 0.513 101 L N 0.459 121.675 121.223 -0.012 0.000 2.017 101 L HA -0.201 4.149 4.340 0.015 0.000 0.208 101 L C 2.164 178.951 176.870 -0.139 0.000 1.073 101 L CA 1.852 56.670 54.840 -0.037 0.000 0.745 101 L CB -0.898 41.203 42.059 0.070 0.000 0.894 101 L HN 0.368 nan 8.230 nan 0.000 0.432 102 I N -0.352 120.145 120.570 -0.121 0.000 2.179 102 I HA -0.300 3.879 4.170 0.015 0.000 0.242 102 I C 2.591 178.535 176.117 -0.288 0.000 1.088 102 I CA 1.305 62.518 61.300 -0.144 0.000 1.357 102 I CB -0.647 37.293 38.000 -0.101 0.000 1.051 102 I HN 0.367 nan 8.210 nan 0.000 0.409 103 A N -0.134 122.396 122.820 -0.484 0.000 1.933 103 A HA -0.194 4.135 4.320 0.015 0.000 0.218 103 A C 2.393 179.407 177.584 -0.950 0.000 1.175 103 A CA 2.066 53.584 52.037 -0.866 0.000 0.628 103 A CB -0.715 17.447 19.000 -1.397 0.000 0.814 103 A HN 0.400 nan 8.150 nan 0.000 0.444 104 S N -0.438 114.828 115.700 -0.722 0.000 2.500 104 S HA -0.001 4.478 4.470 0.015 0.000 0.239 104 S C 1.682 176.204 174.600 -0.129 0.000 0.989 104 S CA 0.724 58.752 58.200 -0.288 0.000 0.951 104 S CB -0.272 62.752 63.200 -0.293 0.000 0.759 104 S HN 0.764 nan 8.310 nan 0.000 0.523 105 G N 0.908 109.615 108.800 -0.155 0.000 2.920 105 G HA2 0.050 4.019 3.960 0.015 0.000 0.208 105 G HA3 0.050 4.019 3.960 0.015 0.000 0.208 105 G C 0.227 175.099 174.900 -0.047 0.000 1.159 105 G CA -0.178 44.877 45.100 -0.075 0.000 0.784 105 G HN 0.376 nan 8.290 nan 0.000 0.535 106 K N 1.067 121.439 120.400 -0.047 0.000 2.274 106 K HA 0.377 4.706 4.320 0.015 0.000 0.262 106 K C -0.406 176.222 176.600 0.047 0.000 0.961 106 K CA -0.536 55.752 56.287 0.001 0.000 0.833 106 K CB 0.959 33.458 32.500 -0.001 0.000 1.102 106 K HN -0.065 nan 8.250 nan 0.000 0.436 107 T N 2.613 117.188 114.554 0.035 0.000 2.866 107 T HA 0.158 4.517 4.350 0.015 0.000 0.293 107 T C 1.081 175.813 174.700 0.054 0.000 1.005 107 T CA 1.421 63.544 62.100 0.039 0.000 1.162 107 T CB 0.490 69.371 68.868 0.021 0.000 0.968 107 T HN 0.945 nan 8.240 nan 0.000 0.530 108 G N 3.147 111.983 108.800 0.060 0.000 2.195 108 G HA2 -0.227 3.742 3.960 0.015 0.000 0.224 108 G HA3 -0.227 3.742 3.960 0.015 0.000 0.224 108 G C 0.094 175.035 174.900 0.068 0.000 0.990 108 G CA -0.289 44.839 45.100 0.047 0.000 0.639 108 G HN 0.776 nan 8.290 nan 0.000 0.514 109 F N 2.216 122.149 119.950 -0.028 0.000 2.572 109 F HA 0.519 5.055 4.527 0.014 0.000 0.370 109 F C -0.075 175.710 175.800 -0.025 0.000 1.103 109 F CA 0.349 58.331 58.000 -0.029 0.000 1.286 109 F CB 0.879 39.838 39.000 -0.068 0.000 1.105 109 F HN 0.031 nan 8.300 nan 0.000 0.583 110 D N 5.187 125.004 120.400 -0.973 0.000 2.386 110 D HA 0.300 4.949 4.640 0.015 0.000 0.247 110 D C 0.374 176.188 176.300 -0.809 0.000 1.336 110 D CA 0.033 53.586 54.000 -0.747 0.000 0.976 110 D CB 1.569 42.200 40.800 -0.283 0.000 1.257 110 D HN 0.690 nan 8.370 nan 0.000 0.570 111 A N 3.271 125.533 122.820 -0.930 0.000 1.883 111 A HA -0.010 4.319 4.320 0.015 0.000 0.217 111 A C 2.086 179.613 177.584 -0.094 0.000 1.186 111 A CA 2.073 53.894 52.037 -0.359 0.000 0.624 111 A CB -0.487 18.422 19.000 -0.152 0.000 0.822 111 A HN 0.598 nan 8.150 nan 0.000 0.444 112 A N -0.346 122.405 122.820 -0.114 0.000 1.873 112 A HA 0.189 4.518 4.320 0.015 0.000 0.215 112 A C 2.520 180.120 177.584 0.026 0.000 1.186 112 A CA 2.175 54.175 52.037 -0.062 0.000 0.616 112 A CB -1.029 17.934 19.000 -0.061 0.000 0.823 112 A HN 1.061 nan 8.150 nan 0.000 0.442 113 A N 0.136 122.959 122.820 0.005 0.000 1.897 113 A HA -0.038 4.291 4.320 0.015 0.000 0.215 113 A C 2.471 180.123 177.584 0.113 0.000 1.181 113 A CA 2.169 54.245 52.037 0.065 0.000 0.620 113 A CB -0.874 18.131 19.000 0.009 0.000 0.821 113 A HN 0.992 nan 8.150 nan 0.000 0.443 114 S N -2.012 113.730 115.700 0.071 0.000 2.481 114 S HA 0.312 4.792 4.470 0.015 0.000 0.231 114 S C 1.617 176.357 174.600 0.234 0.000 0.996 114 S CA 1.307 59.589 58.200 0.137 0.000 0.942 114 S CB -0.262 63.014 63.200 0.127 0.000 0.768 114 S HN 1.914 nan 8.310 nan 0.000 0.520 115 G N 0.650 109.606 108.800 0.261 0.000 2.217 115 G HA2 -0.315 3.655 3.960 0.015 0.000 0.246 115 G HA3 -0.315 3.655 3.960 0.015 0.000 0.246 115 G C 0.358 175.422 174.900 0.273 0.000 0.990 115 G CA -0.153 45.144 45.100 0.328 0.000 0.627 115 G HN 1.109 nan 8.290 nan 0.000 0.522 116 F N -0.268 119.751 119.950 0.115 0.000 3.048 116 F HA -0.076 4.463 4.527 0.020 0.000 0.269 116 F C 1.637 177.498 175.800 0.102 0.000 0.960 116 F CA 1.882 59.969 58.000 0.144 0.000 0.909 116 F CB -0.983 38.117 39.000 0.167 0.000 0.837 116 F HN 2.206 nan 8.300 nan 0.000 0.768 117 A N -0.150 122.700 122.820 0.049 0.000 2.847 117 A HA -0.246 4.083 4.320 0.015 0.000 0.263 117 A C 0.916 178.507 177.584 0.012 0.000 1.391 117 A CA 1.191 53.223 52.037 -0.009 0.000 0.866 117 A CB -2.049 16.862 19.000 -0.148 0.000 1.057 117 A HN 0.826 nan 8.150 nan 0.000 0.673 118 S N 0.845 116.587 115.700 0.070 0.000 2.603 118 S HA 0.433 4.912 4.470 0.015 0.000 0.268 118 S C 0.459 175.089 174.600 0.050 0.000 1.317 118 S CA -0.614 57.591 58.200 0.009 0.000 1.012 118 S CB 0.442 63.542 63.200 -0.167 0.000 0.926 118 S HN 0.567 nan 8.310 nan 0.000 0.539 119 N N 1.036 119.644 118.700 -0.153 0.000 2.455 119 N HA 0.559 5.308 4.740 0.015 0.000 0.280 119 N C 0.030 175.484 175.510 -0.094 0.000 1.055 119 N CA -0.083 52.708 53.050 -0.432 0.000 0.961 119 N CB 1.613 39.338 38.487 -1.270 0.000 1.121 119 N HN 0.758 nan 8.380 nan 0.000 0.476 120 G N 0.631 109.503 108.800 0.120 0.000 2.684 120 G HA2 0.578 4.547 3.960 0.015 0.000 0.290 120 G HA3 0.578 4.547 3.960 0.015 0.000 0.290 120 G C -1.886 173.170 174.900 0.259 0.000 1.425 120 G CA -0.588 44.695 45.100 0.305 0.000 0.822 120 G HN 0.484 nan 8.290 nan 0.000 0.482 121 Y N -1.481 118.875 120.300 0.092 0.000 2.605 121 Y HA 0.810 5.368 4.550 0.014 0.000 0.343 121 Y C 1.005 176.848 175.900 -0.095 0.000 1.036 121 Y CA -0.659 57.407 58.100 -0.055 0.000 1.065 121 Y CB 1.184 39.459 38.460 -0.308 0.000 1.288 121 Y HN 1.933 nan 8.280 nan 0.000 0.481 122 G N 0.419 109.300 108.800 0.134 0.000 2.565 122 G HA2 -0.394 3.575 3.960 0.015 0.000 0.295 122 G HA3 -0.394 3.575 3.960 0.015 0.000 0.295 122 G C 1.036 175.834 174.900 -0.170 0.000 1.165 122 G CA 2.067 47.175 45.100 0.013 0.000 0.977 122 G HN 1.601 nan 8.290 nan 0.000 0.546 123 E N -0.632 119.374 120.200 -0.323 0.000 2.171 123 E HA -0.217 4.142 4.350 0.015 0.000 0.197 123 E C 2.055 178.180 176.600 -0.791 0.000 0.997 123 E CA 2.301 58.363 56.400 -0.562 0.000 0.810 123 E CB -0.611 28.652 29.700 -0.729 0.000 0.738 123 E HN 0.853 nan 8.360 nan 0.000 0.467 124 H N -1.081 117.703 119.070 -0.476 0.000 2.594 124 H HA 0.326 4.890 4.556 0.014 0.000 0.279 124 H C 0.514 175.585 175.328 -0.427 0.000 1.042 124 H CA 0.439 56.033 56.048 -0.758 0.000 1.177 124 H CB 0.301 29.216 29.762 -1.413 0.000 1.524 124 H HN 0.362 nan 8.280 nan 0.000 0.537 125 S N 2.199 117.821 115.700 -0.131 0.000 2.548 125 S HA 0.091 4.570 4.470 0.015 0.000 0.277 125 S C -1.399 173.209 174.600 0.013 0.000 1.315 125 S CA -1.160 57.045 58.200 0.009 0.000 1.050 125 S CB 1.563 64.833 63.200 0.117 0.000 0.918 125 S HN -0.053 nan 8.310 nan 0.000 0.497 126 P HA -0.007 nan 4.420 nan 0.000 0.216 126 P C 1.076 178.455 177.300 0.131 0.000 1.150 126 P CA 1.394 64.550 63.100 0.093 0.000 0.843 126 P CB -0.094 31.662 31.700 0.094 0.000 0.787 127 G N -2.307 106.615 108.800 0.203 0.000 3.337 127 G HA2 0.337 4.306 3.960 0.015 0.000 0.246 127 G HA3 0.337 4.306 3.960 0.015 0.000 0.246 127 G C 0.877 175.792 174.900 0.026 0.000 1.131 127 G CA 0.222 45.447 45.100 0.208 0.000 0.773 127 G HN 0.398 nan 8.290 nan 0.000 0.544 128 G N -0.476 108.340 108.800 0.026 0.000 2.221 128 G HA2 -0.325 3.644 3.960 0.015 0.000 0.265 128 G HA3 -0.325 3.644 3.960 0.015 0.000 0.265 128 G C 0.130 174.960 174.900 -0.117 0.000 1.041 128 G CA -0.056 44.999 45.100 -0.074 0.000 0.807 128 G HN 0.424 nan 8.290 nan 0.000 0.502 129 Y N 1.425 121.715 120.300 -0.016 0.000 2.411 129 Y HA 0.387 4.945 4.550 0.015 0.000 0.333 129 Y C 1.614 177.519 175.900 0.008 0.000 1.186 129 Y CA 0.301 58.401 58.100 -0.001 0.000 1.381 129 Y CB 0.760 39.226 38.460 0.010 0.000 1.273 129 Y HN 0.465 nan 8.280 nan 0.000 0.546 130 S N 3.134 118.913 115.700 0.131 0.000 2.580 130 S HA -0.033 4.446 4.470 0.015 0.000 0.266 130 S C 1.301 175.946 174.600 0.075 0.000 1.354 130 S CA -0.610 57.640 58.200 0.084 0.000 1.008 130 S CB 0.517 63.747 63.200 0.050 0.000 0.898 130 S HN 0.970 nan 8.310 nan 0.000 0.555 131 M N 0.699 120.303 119.600 0.008 0.000 2.149 131 M HA -0.111 4.378 4.480 0.015 0.000 0.261 131 M C 1.802 178.021 176.300 -0.134 0.000 1.064 131 M CA 1.654 56.798 55.300 -0.259 0.000 1.102 131 M CB -0.472 31.888 32.600 -0.400 0.000 1.369 131 M HN 0.795 nan 8.290 nan 0.000 0.408 132 L N -0.079 121.130 121.223 -0.023 0.000 2.046 132 L HA -0.143 4.206 4.340 0.015 0.000 0.208 132 L C 2.228 179.125 176.870 0.046 0.000 1.077 132 L CA 2.050 56.903 54.840 0.021 0.000 0.747 132 L CB -0.903 41.173 42.059 0.028 0.000 0.896 132 L HN 0.263 nan 8.230 nan 0.000 0.432 133 S N -0.163 115.581 115.700 0.073 0.000 2.370 133 S HA -0.194 4.286 4.470 0.015 0.000 0.226 133 S C 2.084 176.718 174.600 0.057 0.000 1.033 133 S CA 1.191 59.447 58.200 0.094 0.000 1.011 133 S CB -0.635 62.700 63.200 0.225 0.000 0.852 133 S HN 0.701 nan 8.310 nan 0.000 0.457 134 A N 1.286 124.148 122.820 0.070 0.000 1.877 134 A HA -0.039 4.290 4.320 0.015 0.000 0.216 134 A C 2.127 179.834 177.584 0.205 0.000 1.186 134 A CA 1.448 53.554 52.037 0.115 0.000 0.620 134 A CB -0.752 18.259 19.000 0.019 0.000 0.822 134 A HN 0.429 nan 8.150 nan 0.000 0.443 135 L N 0.102 121.465 121.223 0.234 0.000 1.989 135 L HA -0.134 4.215 4.340 0.015 0.000 0.211 135 L C 2.363 179.241 176.870 0.014 0.000 1.071 135 L CA 2.230 57.146 54.840 0.127 0.000 0.749 135 L CB -0.605 41.504 42.059 0.084 0.000 0.890 135 L HN 0.153 nan 8.230 nan 0.000 0.431 136 V N -1.376 118.551 119.914 0.021 0.000 2.358 136 V HA -0.238 3.891 4.120 0.015 0.000 0.246 136 V C 2.542 178.628 176.094 -0.014 0.000 1.047 136 V CA 1.581 63.880 62.300 -0.001 0.000 1.035 136 V CB -0.557 31.270 31.823 0.007 0.000 0.658 136 V HN 0.411 nan 8.190 nan 0.000 0.452 137 V N -0.160 119.745 119.914 -0.015 0.000 2.358 137 V HA -0.186 3.943 4.120 0.015 0.000 0.246 137 V C 2.616 178.685 176.094 -0.042 0.000 1.047 137 V CA 1.998 64.271 62.300 -0.044 0.000 1.035 137 V CB -0.301 31.471 31.823 -0.085 0.000 0.658 137 V HN 0.592 nan 8.190 nan 0.000 0.452 138 E N -0.565 119.626 120.200 -0.015 0.000 2.152 138 E HA -0.156 4.204 4.350 0.015 0.000 0.192 138 E C 2.097 178.667 176.600 -0.050 0.000 0.983 138 E CA 0.907 57.293 56.400 -0.023 0.000 0.818 138 E CB -0.198 29.519 29.700 0.029 0.000 0.758 138 E HN 0.394 nan 8.360 nan 0.000 0.467 139 L N 0.663 121.851 121.223 -0.057 0.000 2.005 139 L HA -0.130 4.219 4.340 0.015 0.000 0.207 139 L C 2.422 179.276 176.870 -0.026 0.000 1.072 139 L CA 1.186 55.995 54.840 -0.052 0.000 0.744 139 L CB -0.851 41.176 42.059 -0.054 0.000 0.895 139 L HN -0.081 nan 8.230 nan 0.000 0.433 140 V N -0.557 119.343 119.914 -0.023 0.000 2.295 140 V HA -0.295 3.834 4.120 0.015 0.000 0.246 140 V C 2.493 178.584 176.094 -0.005 0.000 1.049 140 V CA 1.729 64.021 62.300 -0.012 0.000 1.024 140 V CB -0.442 31.371 31.823 -0.016 0.000 0.648 140 V HN 0.360 nan 8.190 nan 0.000 0.447 141 L N -0.556 120.653 121.223 -0.024 0.000 2.156 141 L HA -0.084 4.266 4.340 0.015 0.000 0.208 141 L C 2.563 179.444 176.870 0.018 0.000 1.095 141 L CA 1.160 55.983 54.840 -0.028 0.000 0.770 141 L CB -0.480 41.520 42.059 -0.097 0.000 0.914 141 L HN 0.305 nan 8.230 nan 0.000 0.439 142 S N 0.124 115.834 115.700 0.017 0.000 2.368 142 S HA -0.112 4.367 4.470 0.015 0.000 0.224 142 S C 2.207 176.867 174.600 0.100 0.000 1.029 142 S CA 1.148 59.394 58.200 0.076 0.000 0.988 142 S CB -0.158 63.061 63.200 0.031 0.000 0.838 142 S HN 0.484 nan 8.310 nan 0.000 0.462 143 A N 1.585 124.437 122.820 0.052 0.000 1.873 143 A HA 0.100 4.429 4.320 0.015 0.000 0.215 143 A C 2.332 179.952 177.584 0.061 0.000 1.186 143 A CA 1.693 53.755 52.037 0.041 0.000 0.616 143 A CB -1.436 17.573 19.000 0.016 0.000 0.823 143 A HN 0.508 nan 8.150 nan 0.000 0.442 144 G N -1.244 107.600 108.800 0.074 0.000 2.418 144 G HA2 -0.220 3.749 3.960 0.015 0.000 0.217 144 G HA3 -0.220 3.749 3.960 0.015 0.000 0.217 144 G C 1.441 176.432 174.900 0.150 0.000 1.158 144 G CA 1.160 46.313 45.100 0.090 0.000 0.771 144 G HN 0.408 nan 8.290 nan 0.000 0.545 145 F N 1.164 121.109 119.950 -0.008 0.000 2.095 145 F HA -0.016 4.522 4.527 0.018 0.000 0.298 145 F C 2.433 178.233 175.800 0.000 0.000 1.104 145 F CA 1.002 58.998 58.000 -0.007 0.000 1.232 145 F CB -0.536 38.454 39.000 -0.017 0.000 0.987 145 F HN 0.054 nan 8.300 nan 0.000 0.475 146 L N -0.459 120.770 121.223 0.009 0.000 2.083 146 L HA -0.214 4.135 4.340 0.015 0.000 0.209 146 L C 2.540 179.423 176.870 0.022 0.000 1.083 146 L CA 1.221 56.034 54.840 -0.045 0.000 0.752 146 L CB -0.768 41.306 42.059 0.025 0.000 0.899 146 L HN 0.232 nan 8.230 nan 0.000 0.433 147 L N -1.289 119.941 121.223 0.012 0.000 2.046 147 L HA -0.212 4.137 4.340 0.015 0.000 0.208 147 L C 2.419 179.272 176.870 -0.029 0.000 1.077 147 L CA 1.015 55.868 54.840 0.022 0.000 0.747 147 L CB -0.063 42.042 42.059 0.077 0.000 0.896 147 L HN 0.011 nan 8.230 nan 0.000 0.432 148 V N 0.322 120.226 119.914 -0.017 0.000 2.287 148 V HA -0.344 3.786 4.120 0.015 0.000 0.248 148 V C 2.350 178.358 176.094 -0.144 0.000 1.053 148 V CA 2.208 64.486 62.300 -0.037 0.000 1.027 148 V CB -0.400 31.444 31.823 0.036 0.000 0.646 148 V HN 0.383 nan 8.190 nan 0.000 0.447 149 I N -0.891 119.530 120.570 -0.249 0.000 2.163 149 I HA -0.282 3.897 4.170 0.015 0.000 0.243 149 I C 2.532 178.433 176.117 -0.360 0.000 1.085 149 I CA 1.704 62.798 61.300 -0.345 0.000 1.347 149 I CB -0.607 37.088 38.000 -0.509 0.000 1.044 149 I HN 0.406 nan 8.210 nan 0.000 0.408 150 H N 0.106 118.906 119.070 -0.449 0.000 2.321 150 H HA -0.118 4.447 4.556 0.015 0.000 0.300 150 H C 2.335 177.157 175.328 -0.843 0.000 1.087 150 H CA 1.672 57.322 56.048 -0.662 0.000 1.319 150 H CB -0.419 28.834 29.762 -0.848 0.000 1.379 150 H HN 0.421 nan 8.280 nan 0.000 0.501 151 G N 0.471 108.860 108.800 -0.685 0.000 2.404 151 G HA2 -0.183 3.786 3.960 0.015 0.000 0.215 151 G HA3 -0.183 3.786 3.960 0.015 0.000 0.215 151 G C 1.946 176.789 174.900 -0.094 0.000 1.174 151 G CA 0.906 45.820 45.100 -0.309 0.000 0.780 151 G HN 0.465 nan 8.290 nan 0.000 0.537 152 A N 0.452 123.211 122.820 -0.101 0.000 2.067 152 A HA 0.074 4.403 4.320 0.015 0.000 0.219 152 A C 2.346 179.906 177.584 -0.041 0.000 1.158 152 A CA 2.298 54.312 52.037 -0.039 0.000 0.661 152 A CB -0.568 18.409 19.000 -0.038 0.000 0.801 152 A HN 0.559 nan 8.150 nan 0.000 0.452 153 T N -2.763 111.727 114.554 -0.107 0.000 3.134 153 T HA 0.138 4.497 4.350 0.015 0.000 0.260 153 T C 0.308 174.968 174.700 -0.066 0.000 1.027 153 T CA -0.047 61.998 62.100 -0.092 0.000 0.913 153 T CB -0.278 68.501 68.868 -0.149 0.000 1.046 153 T HN 0.376 nan 8.240 nan 0.000 0.553 154 D N 1.761 122.146 120.400 -0.025 0.000 2.400 154 D HA 0.009 4.659 4.640 0.015 0.000 0.238 154 D C 1.175 177.489 176.300 0.023 0.000 1.157 154 D CA -0.024 54.019 54.000 0.071 0.000 0.889 154 D CB 1.020 41.959 40.800 0.231 0.000 1.199 154 D HN 0.183 nan 8.370 nan 0.000 0.436 155 K N 2.006 122.376 120.400 -0.050 0.000 2.089 155 K HA -0.206 4.123 4.320 0.015 0.000 0.210 155 K C 1.427 177.787 176.600 -0.399 0.000 1.048 155 K CA 1.514 57.608 56.287 -0.322 0.000 0.926 155 K CB -0.115 32.021 32.500 -0.607 0.000 0.714 155 K HN 0.444 nan 8.250 nan 0.000 0.448 156 F N 0.170 120.157 119.950 0.062 0.000 2.693 156 F HA 0.285 4.821 4.527 0.015 0.000 0.303 156 F C 0.563 176.396 175.800 0.054 0.000 1.097 156 F CA -0.538 57.494 58.000 0.054 0.000 1.330 156 F CB 0.440 39.469 39.000 0.049 0.000 1.067 156 F HN -0.073 nan 8.300 nan 0.000 0.565 157 A N 1.222 124.144 122.820 0.170 0.000 2.362 157 A HA 0.450 4.780 4.320 0.015 0.000 0.276 157 A C -2.094 175.562 177.584 0.120 0.000 1.153 157 A CA -1.451 50.663 52.037 0.127 0.000 0.813 157 A CB -0.400 18.657 19.000 0.095 0.000 1.081 157 A HN -0.033 nan 8.150 nan 0.000 0.507 158 P HA 0.175 nan 4.420 nan 0.000 0.263 158 P C 0.019 177.490 177.300 0.285 0.000 1.175 158 P CA 0.569 63.778 63.100 0.183 0.000 0.761 158 P CB 0.512 32.301 31.700 0.149 0.000 0.794 159 A N 2.936 125.890 122.820 0.222 0.000 2.371 159 A HA 0.518 4.847 4.320 0.015 0.000 0.257 159 A C 1.503 179.168 177.584 0.136 0.000 1.089 159 A CA 0.518 52.646 52.037 0.153 0.000 0.794 159 A CB -0.516 18.533 19.000 0.081 0.000 1.029 159 A HN 0.848 nan 8.150 nan 0.000 0.488 160 G N -0.051 108.789 108.800 0.067 0.000 2.234 160 G HA2 -0.262 3.707 3.960 0.015 0.000 0.235 160 G HA3 -0.262 3.707 3.960 0.015 0.000 0.235 160 G C 0.503 175.364 174.900 -0.065 0.000 0.997 160 G CA 0.723 45.803 45.100 -0.034 0.000 0.623 160 G HN 0.697 nan 8.290 nan 0.000 0.514 161 F N 1.570 121.575 119.950 0.092 0.000 2.754 161 F HA 0.512 5.047 4.527 0.013 0.000 0.297 161 F C 2.686 178.482 175.800 -0.007 0.000 1.122 161 F CA 1.149 59.201 58.000 0.087 0.000 1.400 161 F CB 0.011 39.057 39.000 0.077 0.000 1.117 161 F HN 0.314 nan 8.300 nan 0.000 0.587 162 A N 1.098 123.972 122.820 0.090 0.000 1.908 162 A HA -0.139 4.190 4.320 0.015 0.000 0.218 162 A C -0.228 177.289 177.584 -0.112 0.000 1.181 162 A CA 1.593 53.624 52.037 -0.009 0.000 0.627 162 A CB -1.867 17.105 19.000 -0.047 0.000 0.818 162 A HN 0.187 nan 8.150 nan 0.000 0.445 163 P HA -0.131 nan 4.420 nan 0.000 0.218 163 P C 1.306 178.456 177.300 -0.251 0.000 1.148 163 P CA 0.921 63.736 63.100 -0.475 0.000 0.822 163 P CB -0.100 30.788 31.700 -1.354 0.000 0.784 164 I N -0.760 119.739 120.570 -0.119 0.000 2.202 164 I HA -0.217 3.962 4.170 0.015 0.000 0.242 164 I C 2.356 178.539 176.117 0.109 0.000 1.091 164 I CA 1.385 62.752 61.300 0.111 0.000 1.368 164 I CB -0.849 37.311 38.000 0.267 0.000 1.058 164 I HN -0.093 nan 8.210 nan 0.000 0.410 165 A N 1.039 123.917 122.820 0.097 0.000 1.908 165 A HA -0.189 4.140 4.320 0.015 0.000 0.218 165 A C 2.275 179.917 177.584 0.096 0.000 1.181 165 A CA 1.701 53.790 52.037 0.087 0.000 0.627 165 A CB -0.818 18.218 19.000 0.061 0.000 0.818 165 A HN 0.394 nan 8.150 nan 0.000 0.445 166 I N -0.765 119.846 120.570 0.069 0.000 2.277 166 I HA -0.095 4.085 4.170 0.015 0.000 0.243 166 I C 2.742 179.014 176.117 0.258 0.000 1.094 166 I CA 0.951 62.324 61.300 0.122 0.000 1.393 166 I CB -0.670 37.326 38.000 -0.006 0.000 1.078 166 I HN 0.375 nan 8.210 nan 0.000 0.417 167 G N 1.245 110.151 108.800 0.177 0.000 2.440 167 G HA2 -0.196 3.773 3.960 0.015 0.000 0.218 167 G HA3 -0.196 3.773 3.960 0.015 0.000 0.218 167 G C 1.696 176.697 174.900 0.168 0.000 1.154 167 G CA 0.608 45.823 45.100 0.191 0.000 0.767 167 G HN 0.264 nan 8.290 nan 0.000 0.552 168 L N 0.569 121.880 121.223 0.147 0.000 2.217 168 L HA 0.063 4.413 4.340 0.015 0.000 0.211 168 L C 3.320 180.264 176.870 0.122 0.000 1.107 168 L CA 0.616 55.530 54.840 0.123 0.000 0.783 168 L CB -0.304 41.822 42.059 0.112 0.000 0.919 168 L HN 0.309 nan 8.230 nan 0.000 0.442 169 A N -0.650 122.271 122.820 0.168 0.000 1.933 169 A HA -0.267 4.062 4.320 0.015 0.000 0.218 169 A C 2.503 180.131 177.584 0.074 0.000 1.175 169 A CA 1.727 53.872 52.037 0.181 0.000 0.628 169 A CB -1.152 18.048 19.000 0.334 0.000 0.814 169 A HN 0.561 nan 8.150 nan 0.000 0.444 170 C N -1.022 118.320 119.300 0.070 0.000 2.432 170 C HA -0.100 4.369 4.460 0.015 0.000 0.277 170 C C 2.929 177.955 174.990 0.061 0.000 1.249 170 C CA 2.041 61.007 59.018 -0.087 0.000 1.725 170 C CB -1.495 26.258 27.740 0.022 0.000 2.028 170 C HN 0.601 nan 8.230 nan 0.000 0.477 171 T N 1.351 115.953 114.554 0.081 0.000 2.684 171 T HA -0.216 4.143 4.350 0.015 0.000 0.267 171 T C 1.581 176.324 174.700 0.072 0.000 1.036 171 T CA 1.869 64.018 62.100 0.081 0.000 1.148 171 T CB -0.542 68.369 68.868 0.073 0.000 0.863 171 T HN 0.569 nan 8.240 nan 0.000 0.436 172 L N 1.075 122.326 121.223 0.047 0.000 1.989 172 L HA -0.044 4.305 4.340 0.015 0.000 0.211 172 L C 2.194 179.052 176.870 -0.020 0.000 1.071 172 L CA 1.638 56.492 54.840 0.024 0.000 0.749 172 L CB -0.741 41.335 42.059 0.029 0.000 0.890 172 L HN 0.284 nan 8.230 nan 0.000 0.431 173 I N -0.804 119.723 120.570 -0.071 0.000 2.208 173 I HA -0.359 3.820 4.170 0.015 0.000 0.245 173 I C 2.477 178.442 176.117 -0.253 0.000 1.097 173 I CA 1.511 62.700 61.300 -0.184 0.000 1.363 173 I CB -0.620 37.194 38.000 -0.309 0.000 1.051 173 I HN 0.427 nan 8.210 nan 0.000 0.413 174 H N 0.335 119.276 119.070 -0.215 0.000 2.421 174 H HA -0.088 4.476 4.556 0.014 0.000 0.298 174 H C 2.404 177.644 175.328 -0.147 0.000 1.087 174 H CA 1.255 57.167 56.048 -0.226 0.000 1.330 174 H CB -0.056 29.571 29.762 -0.225 0.000 1.388 174 H HN 0.356 nan 8.280 nan 0.000 0.526 175 L N 0.271 121.509 121.223 0.025 0.000 2.131 175 L HA -0.160 4.190 4.340 0.015 0.000 0.210 175 L C 2.384 179.242 176.870 -0.020 0.000 1.092 175 L CA 0.847 55.702 54.840 0.024 0.000 0.759 175 L CB -0.238 41.844 42.059 0.039 0.000 0.903 175 L HN 0.185 nan 8.230 nan 0.000 0.435 176 I N -0.833 119.698 120.570 -0.065 0.000 2.235 176 I HA -0.202 3.977 4.170 0.015 0.000 0.241 176 I C 2.320 178.352 176.117 -0.143 0.000 1.085 176 I CA 1.626 62.874 61.300 -0.086 0.000 1.378 176 I CB -0.142 37.803 38.000 -0.092 0.000 1.076 176 I HN 0.255 nan 8.210 nan 0.000 0.415 177 S N -0.501 115.073 115.700 -0.210 0.000 2.559 177 S HA 0.262 4.741 4.470 0.015 0.000 0.226 177 S C 1.687 176.099 174.600 -0.313 0.000 1.000 177 S CA -0.382 57.662 58.200 -0.261 0.000 0.948 177 S CB -0.328 62.718 63.200 -0.257 0.000 0.870 177 S HN 0.276 nan 8.310 nan 0.000 0.497 178 I N 2.486 122.842 120.570 -0.357 0.000 2.151 178 I HA -0.102 4.077 4.170 0.015 0.000 0.243 178 I C -0.920 174.924 176.117 -0.455 0.000 1.080 178 I CA 1.303 62.304 61.300 -0.497 0.000 1.339 178 I CB -1.212 36.312 38.000 -0.794 0.000 1.039 178 I HN 0.250 nan 8.210 nan 0.000 0.409 179 P HA -0.118 nan 4.420 nan 0.000 0.221 179 P C 1.689 178.920 177.300 -0.116 0.000 1.145 179 P CA 1.114 64.148 63.100 -0.109 0.000 0.795 179 P CB 0.049 31.781 31.700 0.053 0.000 0.775 180 V N -0.990 118.731 119.914 -0.321 0.000 2.331 180 V HA -0.077 4.052 4.120 0.015 0.000 0.242 180 V C 1.976 178.027 176.094 -0.073 0.000 1.034 180 V CA 2.427 64.501 62.300 -0.376 0.000 1.027 180 V CB -1.434 30.090 31.823 -0.499 0.000 0.667 180 V HN 0.244 nan 8.190 nan 0.000 0.457 181 T N -5.035 109.468 114.554 -0.084 0.000 3.087 181 T HA 0.235 4.594 4.350 0.015 0.000 0.283 181 T C 0.763 175.391 174.700 -0.120 0.000 0.956 181 T CA 0.393 62.504 62.100 0.018 0.000 0.894 181 T CB 0.020 68.981 68.868 0.155 0.000 1.160 181 T HN 0.244 nan 8.240 nan 0.000 0.532 182 N N 0.893 119.481 118.700 -0.188 0.000 2.909 182 N HA -0.169 4.580 4.740 0.015 0.000 0.242 182 N C -0.678 174.638 175.510 -0.322 0.000 0.975 182 N CA 1.565 54.470 53.050 -0.241 0.000 0.921 182 N CB -1.983 36.423 38.487 -0.135 0.000 1.112 182 N HN 0.778 nan 8.380 nan 0.000 0.581 183 T N -1.780 112.555 114.554 -0.365 0.000 0.957 183 T HA -0.160 4.199 4.350 0.015 0.000 0.730 183 T C 0.678 175.078 174.700 -0.500 0.000 0.983 183 T CA 1.029 62.818 62.100 -0.519 0.000 3.858 183 T CB -1.208 67.092 68.868 -0.947 0.000 2.186 183 T HN 0.475 nan 8.240 nan 0.000 0.390 184 S N 2.314 117.805 115.700 -0.349 0.000 2.440 184 S HA 0.275 4.755 4.470 0.015 0.000 0.194 184 S C 2.225 176.677 174.600 -0.246 0.000 0.952 184 S CA 1.600 59.632 58.200 -0.280 0.000 0.898 184 S CB -0.253 62.870 63.200 -0.130 0.000 0.875 184 S HN 2.290 nan 8.310 nan 0.000 0.581 185 V N 0.805 120.630 119.914 -0.147 0.000 2.401 185 V HA -0.185 3.944 4.120 0.015 0.000 0.121 185 V C -0.471 175.574 176.094 -0.081 0.000 0.460 185 V CA 1.769 63.996 62.300 -0.122 0.000 1.293 185 V CB -2.712 28.983 31.823 -0.212 0.000 1.519 185 V HN 0.692 nan 8.190 nan 0.000 0.976 186 N N -0.355 118.282 118.700 -0.105 0.000 2.747 186 N HA 0.429 5.178 4.740 0.015 0.000 0.262 186 N C -1.861 173.524 175.510 -0.207 0.000 1.261 186 N CA -1.047 51.945 53.050 -0.097 0.000 0.809 186 N CB 2.095 40.567 38.487 -0.025 0.000 1.450 186 N HN 0.120 nan 8.380 nan 0.000 0.560 187 P HA -0.032 nan 4.420 nan 0.000 0.218 187 P C 1.020 177.935 177.300 -0.640 0.000 1.148 187 P CA 1.190 63.764 63.100 -0.876 0.000 0.822 187 P CB 0.415 31.064 31.700 -1.751 0.000 0.784 188 A N 0.026 122.641 122.820 -0.342 0.000 1.898 188 A HA -0.196 4.133 4.320 0.015 0.000 0.216 188 A C 2.411 180.020 177.584 0.041 0.000 1.181 188 A CA 1.240 53.256 52.037 -0.035 0.000 0.620 188 A CB -1.078 17.962 19.000 0.068 0.000 0.819 188 A HN -0.008 nan 8.150 nan 0.000 0.442 189 R N 0.325 120.836 120.500 0.018 0.000 2.073 189 R HA -0.110 4.239 4.340 0.015 0.000 0.234 189 R C 2.119 178.437 176.300 0.031 0.000 1.134 189 R CA 2.078 58.212 56.100 0.056 0.000 0.952 189 R CB -0.598 29.752 30.300 0.083 0.000 0.850 189 R HN 0.465 nan 8.270 nan 0.000 0.433 190 S N 0.071 115.750 115.700 -0.034 0.000 2.368 190 S HA -0.098 4.381 4.470 0.015 0.000 0.225 190 S C 1.902 176.554 174.600 0.086 0.000 1.030 190 S CA 1.887 60.069 58.200 -0.030 0.000 0.999 190 S CB -0.298 62.862 63.200 -0.067 0.000 0.844 190 S HN 0.486 nan 8.310 nan 0.000 0.459 191 T N 2.393 117.042 114.554 0.159 0.000 2.708 191 T HA -0.021 4.339 4.350 0.015 0.000 0.266 191 T C 2.180 177.006 174.700 0.211 0.000 1.037 191 T CA 1.218 63.478 62.100 0.267 0.000 1.146 191 T CB -0.517 68.603 68.868 0.420 0.000 0.865 191 T HN 0.463 nan 8.240 nan 0.000 0.435 192 A N 0.620 123.563 122.820 0.205 0.000 1.902 192 A HA -0.038 4.291 4.320 0.015 0.000 0.217 192 A C 2.574 180.374 177.584 0.361 0.000 1.181 192 A CA 1.329 53.519 52.037 0.255 0.000 0.623 192 A CB -1.007 18.115 19.000 0.204 0.000 0.818 192 A HN 0.346 nan 8.150 nan 0.000 0.443 193 V N -0.585 119.497 119.914 0.280 0.000 2.488 193 V HA -0.077 4.052 4.120 0.015 0.000 0.246 193 V C 2.953 179.247 176.094 0.333 0.000 1.046 193 V CA 1.557 64.080 62.300 0.372 0.000 1.053 193 V CB -0.574 31.319 31.823 0.117 0.000 0.679 193 V HN 0.603 nan 8.190 nan 0.000 0.458 194 A N 0.010 122.915 122.820 0.142 0.000 1.940 194 A HA -0.225 4.104 4.320 0.015 0.000 0.219 194 A C 2.100 179.667 177.584 -0.028 0.000 1.176 194 A CA 2.063 54.105 52.037 0.008 0.000 0.631 194 A CB -0.597 18.418 19.000 0.025 0.000 0.814 194 A HN 0.537 nan 8.150 nan 0.000 0.446 195 I N -1.922 118.645 120.570 -0.006 0.000 2.264 195 I HA -0.280 3.899 4.170 0.015 0.000 0.248 195 I C 2.037 177.889 176.117 -0.443 0.000 1.111 195 I CA 1.530 62.688 61.300 -0.238 0.000 1.382 195 I CB -0.291 37.514 38.000 -0.324 0.000 1.060 195 I HN 0.361 nan 8.210 nan 0.000 0.418 196 F N -0.537 119.338 119.950 -0.125 0.000 2.530 196 F HA -0.035 4.502 4.527 0.016 0.000 0.292 196 F C 2.562 178.184 175.800 -0.295 0.000 1.109 196 F CA 0.399 58.200 58.000 -0.331 0.000 1.450 196 F CB -0.357 38.310 39.000 -0.554 0.000 1.114 196 F HN 0.013 nan 8.300 nan 0.000 0.560 197 Q N 1.026 120.814 119.800 -0.020 0.000 2.079 197 Q HA -0.064 4.285 4.340 0.015 0.000 0.200 197 Q C 1.998 177.857 176.000 -0.236 0.000 0.974 197 Q CA 1.622 57.340 55.803 -0.142 0.000 0.840 197 Q CB -0.496 28.070 28.738 -0.286 0.000 0.898 197 Q HN 0.503 nan 8.270 nan 0.000 0.430 198 G N -1.109 107.546 108.800 -0.241 0.000 2.184 198 G HA2 -0.265 3.705 3.960 0.015 0.000 0.264 198 G HA3 -0.265 3.705 3.960 0.015 0.000 0.264 198 G C 0.457 175.244 174.900 -0.188 0.000 0.975 198 G CA 1.003 45.977 45.100 -0.210 0.000 0.642 198 G HN 0.779 nan 8.290 nan 0.000 0.536 199 G N -0.620 108.019 108.800 -0.269 0.000 3.088 199 G HA2 0.463 4.432 3.960 0.015 0.000 0.197 199 G HA3 0.463 4.432 3.960 0.015 0.000 0.197 199 G C 1.298 176.084 174.900 -0.190 0.000 1.611 199 G CA 0.572 45.555 45.100 -0.194 0.000 0.771 199 G HN 0.685 nan 8.290 nan 0.000 0.789 200 W N 1.327 122.537 121.300 -0.149 0.000 2.331 200 W HA 0.049 4.716 4.660 0.013 0.000 0.291 200 W C 1.916 178.329 176.519 -0.176 0.000 1.214 200 W CA 1.493 58.682 57.345 -0.260 0.000 1.228 200 W CB -1.086 27.913 29.460 -0.768 0.000 1.135 200 W HN 0.347 nan 8.180 nan 0.000 0.537 201 A N 1.522 123.916 122.820 -0.709 0.000 1.902 201 A HA -0.143 4.186 4.320 0.015 0.000 0.217 201 A C 2.133 179.681 177.584 -0.060 0.000 1.181 201 A CA 1.819 53.564 52.037 -0.487 0.000 0.623 201 A CB -0.865 17.667 19.000 -0.779 0.000 0.818 201 A HN 0.218 nan 8.150 nan 0.000 0.443 202 L N -0.040 121.135 121.223 -0.080 0.000 2.156 202 L HA -0.061 4.289 4.340 0.015 0.000 0.208 202 L C 2.257 179.218 176.870 0.152 0.000 1.095 202 L CA 1.674 56.541 54.840 0.044 0.000 0.770 202 L CB -1.212 40.838 42.059 -0.014 0.000 0.914 202 L HN 0.502 nan 8.230 nan 0.000 0.439 203 E N -0.932 119.361 120.200 0.154 0.000 2.152 203 E HA -0.174 4.185 4.350 0.015 0.000 0.192 203 E C 1.658 178.494 176.600 0.393 0.000 0.983 203 E CA 0.681 57.226 56.400 0.242 0.000 0.818 203 E CB 0.051 29.870 29.700 0.199 0.000 0.758 203 E HN 0.599 nan 8.360 nan 0.000 0.467 204 Q N 0.236 120.233 119.800 0.328 0.000 2.319 204 Q HA 0.117 4.466 4.340 0.015 0.000 0.202 204 Q C 2.062 178.210 176.000 0.248 0.000 0.896 204 Q CA -0.161 55.811 55.803 0.282 0.000 0.942 204 Q CB 0.377 29.210 28.738 0.159 0.000 1.083 204 Q HN 0.284 nan 8.270 nan 0.000 0.510 205 L N 1.622 123.064 121.223 0.365 0.000 2.042 205 L HA -0.176 4.174 4.340 0.015 0.000 0.210 205 L C 2.365 179.506 176.870 0.451 0.000 1.076 205 L CA 1.380 56.487 54.840 0.445 0.000 0.749 205 L CB -0.395 41.896 42.059 0.387 0.000 0.893 205 L HN 0.526 nan 8.230 nan 0.000 0.432 206 W N -0.473 121.055 121.300 0.380 0.000 2.308 206 W HA -0.340 4.330 4.660 0.018 0.000 0.301 206 W C 2.060 178.773 176.519 0.323 0.000 1.220 206 W CA 1.111 58.641 57.345 0.308 0.000 1.240 206 W CB -1.763 27.813 29.460 0.193 0.000 1.142 206 W HN 0.265 nan 8.180 nan 0.000 0.521 207 F N 1.122 120.400 119.950 -1.120 0.000 2.186 207 F HA -0.075 4.461 4.527 0.014 0.000 0.299 207 F C 1.815 177.189 175.800 -0.711 0.000 1.090 207 F CA 1.619 58.811 58.000 -1.347 0.000 1.307 207 F CB -0.761 37.248 39.000 -1.652 0.000 1.019 207 F HN -0.280 nan 8.300 nan 0.000 0.489 208 F N -1.970 118.027 119.950 0.080 0.000 2.797 208 F HA 0.058 4.595 4.527 0.017 0.000 0.302 208 F C 1.097 176.845 175.800 -0.087 0.000 1.130 208 F CA -0.037 57.975 58.000 0.019 0.000 1.387 208 F CB -0.887 38.155 39.000 0.070 0.000 1.107 208 F HN 0.002 nan 8.300 nan 0.000 0.577 209 W N -0.727 120.627 121.300 0.090 0.000 2.633 209 W HA 0.025 4.696 4.660 0.018 0.000 0.295 209 W C 2.589 179.113 176.519 0.008 0.000 1.133 209 W CA 1.380 58.775 57.345 0.083 0.000 1.490 209 W CB -0.959 28.578 29.460 0.128 0.000 1.127 209 W HN -0.173 nan 8.180 nan 0.000 0.538 210 V N -0.240 119.794 119.914 0.200 0.000 2.358 210 V HA -0.215 3.914 4.120 0.015 0.000 0.246 210 V C 1.535 177.576 176.094 -0.088 0.000 1.047 210 V CA 2.307 64.657 62.300 0.083 0.000 1.035 210 V CB -1.053 30.847 31.823 0.129 0.000 0.658 210 V HN 0.036 nan 8.190 nan 0.000 0.452 211 V N 0.691 120.413 119.914 -0.320 0.000 2.283 211 V HA -0.045 4.084 4.120 0.015 0.000 0.243 211 V C 0.478 176.467 176.094 -0.175 0.000 1.039 211 V CA 2.544 64.620 62.300 -0.374 0.000 1.016 211 V CB -1.996 29.365 31.823 -0.769 0.000 0.650 211 V HN 0.488 nan 8.190 nan 0.000 0.449 212 P HA -0.119 nan 4.420 nan 0.000 0.216 212 P C 1.794 179.090 177.300 -0.007 0.000 1.150 212 P CA 1.542 64.614 63.100 -0.047 0.000 0.837 212 P CB -0.016 31.655 31.700 -0.047 0.000 0.786 213 I N -1.430 119.147 120.570 0.013 0.000 2.252 213 I HA -0.185 3.994 4.170 0.015 0.000 0.245 213 I C 2.171 178.328 176.117 0.067 0.000 1.102 213 I CA 1.171 62.513 61.300 0.069 0.000 1.385 213 I CB -0.654 37.425 38.000 0.132 0.000 1.064 213 I HN -0.187 nan 8.210 nan 0.000 0.414 214 V N 1.039 120.974 119.914 0.035 0.000 2.287 214 V HA -0.245 3.885 4.120 0.015 0.000 0.248 214 V C 2.599 178.703 176.094 0.016 0.000 1.053 214 V CA 2.274 64.591 62.300 0.027 0.000 1.027 214 V CB -1.500 30.319 31.823 -0.006 0.000 0.646 214 V HN 0.578 nan 8.190 nan 0.000 0.447 215 G N 0.033 108.830 108.800 -0.006 0.000 2.459 215 G HA2 -0.193 3.776 3.960 0.015 0.000 0.217 215 G HA3 -0.193 3.776 3.960 0.015 0.000 0.217 215 G C 1.660 176.573 174.900 0.023 0.000 1.183 215 G CA 1.015 46.115 45.100 -0.000 0.000 0.776 215 G HN 0.596 nan 8.290 nan 0.000 0.552 216 G N 0.940 109.765 108.800 0.042 0.000 2.440 216 G HA2 -0.199 3.770 3.960 0.015 0.000 0.218 216 G HA3 -0.199 3.770 3.960 0.015 0.000 0.218 216 G C 1.796 176.724 174.900 0.048 0.000 1.154 216 G CA 0.887 46.019 45.100 0.055 0.000 0.767 216 G HN 0.453 nan 8.290 nan 0.000 0.552 217 I N 0.415 121.024 120.570 0.065 0.000 2.179 217 I HA -0.155 4.024 4.170 0.015 0.000 0.242 217 I C 2.667 178.783 176.117 -0.001 0.000 1.088 217 I CA 0.834 62.170 61.300 0.060 0.000 1.357 217 I CB -0.174 37.890 38.000 0.107 0.000 1.051 217 I HN 0.154 nan 8.210 nan 0.000 0.409 218 I N 0.511 121.081 120.570 0.001 0.000 2.208 218 I HA -0.240 3.939 4.170 0.015 0.000 0.245 218 I C 2.639 178.733 176.117 -0.039 0.000 1.097 218 I CA 1.706 62.994 61.300 -0.019 0.000 1.363 218 I CB -0.845 37.149 38.000 -0.010 0.000 1.051 218 I HN 0.277 nan 8.210 nan 0.000 0.413 219 G N 0.295 109.075 108.800 -0.032 0.000 2.421 219 G HA2 -0.185 3.785 3.960 0.015 0.000 0.216 219 G HA3 -0.185 3.785 3.960 0.015 0.000 0.216 219 G C 1.728 176.531 174.900 -0.162 0.000 1.171 219 G CA 0.810 45.881 45.100 -0.050 0.000 0.775 219 G HN 0.496 nan 8.290 nan 0.000 0.543 220 G N 0.896 109.560 108.800 -0.227 0.000 2.446 220 G HA2 -0.165 3.804 3.960 0.015 0.000 0.217 220 G HA3 -0.165 3.804 3.960 0.015 0.000 0.217 220 G C 1.825 176.529 174.900 -0.326 0.000 1.168 220 G CA 0.786 45.576 45.100 -0.516 0.000 0.771 220 G HN 0.414 nan 8.290 nan 0.000 0.551 221 L N 0.003 121.121 121.223 -0.175 0.000 2.046 221 L HA -0.042 4.307 4.340 0.015 0.000 0.208 221 L C 2.883 179.692 176.870 -0.102 0.000 1.077 221 L CA 0.715 55.478 54.840 -0.128 0.000 0.747 221 L CB -0.363 41.639 42.059 -0.095 0.000 0.896 221 L HN 0.206 nan 8.230 nan 0.000 0.432 222 I N -1.435 119.085 120.570 -0.085 0.000 2.163 222 I HA -0.369 3.810 4.170 0.015 0.000 0.243 222 I C 2.528 178.605 176.117 -0.067 0.000 1.085 222 I CA 1.645 62.907 61.300 -0.062 0.000 1.347 222 I CB -0.326 37.654 38.000 -0.034 0.000 1.044 222 I HN 0.171 nan 8.210 nan 0.000 0.408 223 Y N 1.368 121.557 120.300 -0.185 0.000 2.163 223 Y HA -0.265 4.294 4.550 0.016 0.000 0.288 223 Y C 2.836 178.667 175.900 -0.115 0.000 1.136 223 Y CA 1.746 59.754 58.100 -0.155 0.000 1.147 223 Y CB -0.211 38.121 38.460 -0.214 0.000 0.987 223 Y HN -0.031 nan 8.280 nan 0.000 0.509 224 R N -0.434 120.066 120.500 0.000 0.000 2.073 224 R HA -0.164 4.185 4.340 0.015 0.000 0.234 224 R C 2.119 178.375 176.300 -0.074 0.000 1.134 224 R CA 2.282 58.376 56.100 -0.010 0.000 0.952 224 R CB -0.581 29.695 30.300 -0.041 0.000 0.850 224 R HN 0.508 nan 8.270 nan 0.000 0.433 225 T N -2.342 112.157 114.554 -0.091 0.000 3.035 225 T HA 0.109 4.469 4.350 0.015 0.000 0.259 225 T C 1.839 176.479 174.700 -0.100 0.000 1.078 225 T CA 0.397 62.446 62.100 -0.085 0.000 1.132 225 T CB 0.157 68.982 68.868 -0.072 0.000 0.900 225 T HN 0.203 nan 8.240 nan 0.000 0.480 226 L N -0.857 120.285 121.223 -0.134 0.000 2.547 226 L HA 0.458 4.807 4.340 0.015 0.000 0.218 226 L C 2.179 178.928 176.870 -0.202 0.000 1.048 226 L CA 0.274 55.030 54.840 -0.139 0.000 0.859 226 L CB 0.083 42.075 42.059 -0.112 0.000 1.128 226 L HN 0.165 nan 8.230 nan 0.000 0.483 227 L N -0.892 120.121 121.223 -0.350 0.000 2.515 227 L HA 0.088 4.437 4.340 0.015 0.000 0.223 227 L C 2.188 178.745 176.870 -0.521 0.000 1.079 227 L CA 0.295 54.845 54.840 -0.483 0.000 0.857 227 L CB 0.174 41.803 42.059 -0.716 0.000 1.050 227 L HN 0.174 nan 8.230 nan 0.000 0.476 228 E N 0.756 120.664 120.200 -0.487 0.000 2.072 228 E HA -0.108 4.251 4.350 0.015 0.000 0.190 228 E C 1.039 177.599 176.600 -0.067 0.000 0.982 228 E CA 0.505 56.760 56.400 -0.242 0.000 0.803 228 E CB 0.469 30.143 29.700 -0.043 0.000 0.755 228 E HN -0.005 nan 8.360 nan 0.000 0.453 229 K N 1.818 122.174 120.400 -0.073 0.000 2.349 229 K HA -0.000 4.329 4.320 0.015 0.000 0.288 229 K C -0.416 176.147 176.600 -0.061 0.000 1.058 229 K CA -0.230 56.036 56.287 -0.034 0.000 0.953 229 K CB 0.337 32.814 32.500 -0.038 0.000 0.997 229 K HN 0.128 nan 8.250 nan 0.000 0.477 230 R N 0.000 120.462 120.500 -0.063 0.000 2.786 230 R HA 0.000 4.349 4.340 0.015 0.000 0.208 230 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 230 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535