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 3n5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.425 176.300 0.209 0.000 2.045 1 D CA 0.000 54.120 54.000 0.201 0.000 0.868 1 D CB 0.000 41.025 40.800 0.375 0.000 0.688 2 V N -1.873 118.171 119.914 0.217 0.000 3.019 2 V HA 0.996 5.105 4.120 -0.018 0.000 0.317 2 V C -0.172 176.139 176.094 0.362 0.000 1.094 2 V CA -0.393 62.072 62.300 0.275 0.000 1.000 2 V CB 2.021 33.994 31.823 0.250 0.000 1.060 2 V HN 0.485 nan 8.190 nan 0.000 0.443 3 S N 1.394 117.335 115.700 0.401 0.000 2.632 3 S HA 0.923 5.382 4.470 -0.018 0.000 0.289 3 S C -1.399 173.383 174.600 0.303 0.000 1.115 3 S CA -0.360 58.062 58.200 0.370 0.000 0.889 3 S CB 1.835 65.267 63.200 0.386 0.000 1.116 3 S HN 1.086 nan 8.310 nan 0.000 0.486 4 F N 1.327 121.249 119.950 -0.047 0.000 2.639 4 F HA 0.502 5.019 4.527 -0.017 0.000 0.320 4 F C -1.421 174.397 175.800 0.030 0.000 1.128 4 F CA -0.581 57.284 58.000 -0.225 0.000 1.037 4 F CB 1.185 39.585 39.000 -1.000 0.000 1.288 4 F HN 0.509 nan 8.300 nan 0.000 0.463 5 R N 6.351 126.509 120.500 -0.570 0.000 2.393 5 R HA 0.442 4.771 4.340 -0.018 0.000 0.315 5 R C 0.340 176.173 176.300 -0.777 0.000 0.952 5 R CA -0.801 55.042 56.100 -0.428 0.000 0.842 5 R CB 1.640 31.777 30.300 -0.272 0.000 1.163 5 R HN 0.647 nan 8.270 nan 0.000 0.450 6 L N 0.976 121.877 121.223 -0.536 0.000 2.291 6 L HA 0.024 4.353 4.340 -0.018 0.000 0.214 6 L C 0.834 177.632 176.870 -0.120 0.000 1.120 6 L CA 1.241 55.868 54.840 -0.355 0.000 0.799 6 L CB -0.319 41.675 42.059 -0.107 0.000 0.925 6 L HN 0.502 nan 8.230 nan 0.000 0.446 7 S N -0.134 115.454 115.700 -0.186 0.000 2.443 7 S HA 0.338 4.797 4.470 -0.018 0.000 0.284 7 S C 1.302 175.831 174.600 -0.118 0.000 1.206 7 S CA 0.558 58.620 58.200 -0.229 0.000 1.074 7 S CB 0.037 62.985 63.200 -0.421 0.000 0.963 7 S HN 0.668 nan 8.310 nan 0.000 0.501 8 G N 3.406 112.220 108.800 0.023 0.000 2.184 8 G HA2 -0.238 3.710 3.960 -0.018 0.000 0.264 8 G HA3 -0.238 3.710 3.960 -0.018 0.000 0.264 8 G C 0.381 175.337 174.900 0.093 0.000 0.975 8 G CA 0.131 45.267 45.100 0.061 0.000 0.642 8 G HN 1.423 nan 8.290 nan 0.000 0.536 9 A N 0.450 123.305 122.820 0.059 0.000 2.587 9 A HA 0.460 4.769 4.320 -0.018 0.000 0.233 9 A C 0.618 178.322 177.584 0.201 0.000 1.049 9 A CA 1.452 53.562 52.037 0.122 0.000 0.754 9 A CB 0.139 19.179 19.000 0.067 0.000 0.977 9 A HN 1.434 nan 8.150 nan 0.000 0.509 10 D N 0.638 121.170 120.400 0.220 0.000 2.626 10 D HA 0.430 5.059 4.640 -0.018 0.000 0.278 10 D C -2.809 173.574 176.300 0.139 0.000 1.211 10 D CA -1.571 52.528 54.000 0.164 0.000 0.903 10 D CB 0.073 41.016 40.800 0.239 0.000 1.408 10 D HN 0.090 nan 8.370 nan 0.000 0.454 11 P HA -0.134 nan 4.420 nan 0.000 0.218 11 P C 1.308 178.703 177.300 0.158 0.000 1.146 11 P CA 1.567 64.724 63.100 0.095 0.000 0.813 11 P CB 0.280 32.010 31.700 0.050 0.000 0.778 12 S N -0.447 115.342 115.700 0.147 0.000 2.329 12 S HA -0.116 4.343 4.470 -0.018 0.000 0.215 12 S C 2.165 176.864 174.600 0.164 0.000 1.031 12 S CA 1.724 60.003 58.200 0.132 0.000 0.985 12 S CB -1.065 62.202 63.200 0.112 0.000 0.917 12 S HN 0.263 nan 8.310 nan 0.000 0.441 13 S N 0.212 116.044 115.700 0.220 0.000 2.400 13 S HA -0.199 4.260 4.470 -0.018 0.000 0.232 13 S C 1.814 176.638 174.600 0.374 0.000 1.025 13 S CA 1.521 59.897 58.200 0.293 0.000 0.993 13 S CB -1.021 62.373 63.200 0.324 0.000 0.808 13 S HN 0.702 nan 8.310 nan 0.000 0.478 14 Y N 2.914 123.349 120.300 0.225 0.000 2.114 14 Y HA 0.101 4.640 4.550 -0.019 0.000 0.284 14 Y C 2.581 178.461 175.900 -0.033 0.000 1.143 14 Y CA 1.181 59.240 58.100 -0.067 0.000 1.135 14 Y CB -1.169 37.241 38.460 -0.084 0.000 0.980 14 Y HN 0.251 nan 8.280 nan 0.000 0.499 15 G N 0.601 109.377 108.800 -0.041 0.000 2.505 15 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.220 15 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.220 15 G C 1.643 176.458 174.900 -0.141 0.000 1.145 15 G CA 1.572 46.590 45.100 -0.137 0.000 0.761 15 G HN 0.481 nan 8.290 nan 0.000 0.571 16 M N -0.461 119.125 119.600 -0.022 0.000 2.117 16 M HA 0.023 4.492 4.480 -0.018 0.000 0.262 16 M C 2.365 178.660 176.300 -0.009 0.000 1.065 16 M CA 1.405 56.711 55.300 0.010 0.000 1.114 16 M CB -0.427 32.226 32.600 0.089 0.000 1.361 16 M HN 0.329 nan 8.290 nan 0.000 0.408 17 F N 1.490 121.340 119.950 -0.166 0.000 2.146 17 F HA -0.172 4.346 4.527 -0.014 0.000 0.298 17 F C 1.964 177.598 175.800 -0.277 0.000 1.096 17 F CA 1.277 59.165 58.000 -0.186 0.000 1.275 17 F CB -0.269 38.577 39.000 -0.257 0.000 1.008 17 F HN -0.049 nan 8.300 nan 0.000 0.480 18 I N 1.509 121.580 120.570 -0.832 0.000 2.286 18 I HA -0.262 3.897 4.170 -0.018 0.000 0.248 18 I C 2.489 178.314 176.117 -0.487 0.000 1.115 18 I CA 1.521 62.306 61.300 -0.858 0.000 1.392 18 I CB -1.440 36.123 38.000 -0.728 0.000 1.065 18 I HN 0.314 nan 8.210 nan 0.000 0.418 19 K N 1.110 121.324 120.400 -0.310 0.000 2.063 19 K HA -0.235 4.074 4.320 -0.018 0.000 0.208 19 K C 1.550 178.060 176.600 -0.151 0.000 1.048 19 K CA 1.952 58.130 56.287 -0.180 0.000 0.928 19 K CB -0.086 32.352 32.500 -0.103 0.000 0.713 19 K HN 0.182 nan 8.250 nan 0.000 0.442 20 D N 1.212 121.529 120.400 -0.138 0.000 2.117 20 D HA -0.174 4.455 4.640 -0.018 0.000 0.197 20 D C 1.905 178.134 176.300 -0.119 0.000 0.987 20 D CA 0.850 54.807 54.000 -0.072 0.000 0.829 20 D CB -0.307 40.504 40.800 0.020 0.000 0.961 20 D HN 0.189 nan 8.370 nan 0.000 0.460 21 L N 1.329 122.382 121.223 -0.283 0.000 1.989 21 L HA -0.151 4.178 4.340 -0.018 0.000 0.211 21 L C 2.085 178.848 176.870 -0.179 0.000 1.071 21 L CA 1.767 56.438 54.840 -0.282 0.000 0.749 21 L CB -0.545 41.184 42.059 -0.550 0.000 0.890 21 L HN -0.134 nan 8.230 nan 0.000 0.431 22 R N -0.334 120.048 120.500 -0.197 0.000 2.105 22 R HA -0.160 4.169 4.340 -0.018 0.000 0.239 22 R C 2.062 178.323 176.300 -0.065 0.000 1.135 22 R CA 1.931 57.953 56.100 -0.131 0.000 0.967 22 R CB -0.591 29.628 30.300 -0.135 0.000 0.861 22 R HN 0.609 nan 8.270 nan 0.000 0.442 23 N N -0.163 118.505 118.700 -0.052 0.000 2.409 23 N HA -0.027 4.701 4.740 -0.018 0.000 0.179 23 N C 1.406 176.924 175.510 0.013 0.000 1.032 23 N CA 0.444 53.492 53.050 -0.003 0.000 0.898 23 N CB 0.141 38.625 38.487 -0.004 0.000 0.971 23 N HN 0.208 nan 8.380 nan 0.000 0.441 24 A N 0.784 123.603 122.820 -0.002 0.000 2.119 24 A HA 0.071 4.380 4.320 -0.018 0.000 0.216 24 A C 0.729 178.321 177.584 0.013 0.000 1.152 24 A CA 0.347 52.391 52.037 0.012 0.000 0.708 24 A CB -0.147 18.863 19.000 0.016 0.000 0.805 24 A HN 0.139 nan 8.150 nan 0.000 0.460 25 L N 1.944 123.175 121.223 0.014 0.000 2.281 25 L HA 0.312 4.641 4.340 -0.018 0.000 0.285 25 L C -2.234 174.687 176.870 0.084 0.000 1.074 25 L CA -1.836 53.019 54.840 0.025 0.000 0.817 25 L CB 0.879 42.941 42.059 0.004 0.000 1.168 25 L HN 0.129 nan 8.230 nan 0.000 0.434 26 P HA 0.392 nan 4.420 nan 0.000 0.282 26 P C -1.362 176.019 177.300 0.135 0.000 1.259 26 P CA -0.204 62.934 63.100 0.064 0.000 0.826 26 P CB 1.480 33.170 31.700 -0.016 0.000 1.064 27 H N -1.773 117.277 119.070 -0.035 0.000 3.014 27 H HA 0.359 4.904 4.556 -0.019 0.000 0.337 27 H C -0.677 174.631 175.328 -0.034 0.000 1.320 27 H CA -0.633 55.394 56.048 -0.035 0.000 1.128 27 H CB 0.685 30.429 29.762 -0.029 0.000 1.862 27 H HN 0.387 nan 8.280 nan 0.000 0.536 28 T N -2.089 112.437 114.554 -0.047 0.000 3.004 28 T HA 0.285 4.624 4.350 -0.018 0.000 0.266 28 T C 0.307 174.995 174.700 -0.020 0.000 0.986 28 T CA -0.113 61.925 62.100 -0.103 0.000 0.902 28 T CB 1.033 69.857 68.868 -0.073 0.000 1.118 28 T HN 0.531 nan 8.240 nan 0.000 0.522 29 E N 0.547 120.798 120.200 0.085 0.000 2.343 29 E HA 0.531 4.870 4.350 -0.018 0.000 0.270 29 E C -1.352 175.335 176.600 0.144 0.000 0.895 29 E CA -0.855 55.591 56.400 0.077 0.000 0.767 29 E CB 2.049 31.763 29.700 0.023 0.000 1.248 29 E HN 0.152 nan 8.360 nan 0.000 0.440 30 K N 1.002 121.442 120.400 0.068 0.000 2.259 30 K HA 0.573 4.882 4.320 -0.018 0.000 0.249 30 K C -1.181 175.400 176.600 -0.031 0.000 0.942 30 K CA -0.861 55.437 56.287 0.019 0.000 0.816 30 K CB 2.281 34.793 32.500 0.019 0.000 1.155 30 K HN 0.131 nan 8.250 nan 0.000 0.428 31 V N 3.326 123.224 119.914 -0.026 0.000 2.444 31 V HA 0.156 4.265 4.120 -0.018 0.000 0.294 31 V C -0.762 175.369 176.094 0.061 0.000 1.022 31 V CA -0.698 61.571 62.300 -0.051 0.000 0.850 31 V CB 0.491 32.313 31.823 -0.003 0.000 0.992 31 V HN 0.778 nan 8.190 nan 0.000 0.426 32 Y N 4.234 124.540 120.300 0.009 0.000 3.396 32 Y HA -0.294 4.245 4.550 -0.019 0.000 0.214 32 Y C 1.412 177.319 175.900 0.012 0.000 1.203 32 Y CA 1.044 59.155 58.100 0.018 0.000 1.401 32 Y CB -1.705 36.775 38.460 0.033 0.000 1.409 32 Y HN 1.021 nan 8.280 nan 0.000 0.594 33 N N -1.435 117.304 118.700 0.065 0.000 2.948 33 N HA -0.219 4.510 4.740 -0.018 0.000 0.239 33 N C -0.686 174.843 175.510 0.031 0.000 0.954 33 N CA 1.336 54.414 53.050 0.047 0.000 0.941 33 N CB -1.118 37.407 38.487 0.064 0.000 1.101 33 N HN 0.610 nan 8.380 nan 0.000 0.579 34 I N 0.887 121.476 120.570 0.031 0.000 2.339 34 I HA 0.363 4.522 4.170 -0.018 0.000 0.290 34 I C -2.050 174.014 176.117 -0.087 0.000 0.994 34 I CA -2.052 59.239 61.300 -0.015 0.000 1.191 34 I CB 1.533 39.545 38.000 0.021 0.000 1.343 34 I HN -0.120 nan 8.210 nan 0.000 0.458 35 P HA -0.072 nan 4.420 nan 0.000 0.261 35 P C -0.773 176.394 177.300 -0.222 0.000 1.173 35 P CA -0.036 62.795 63.100 -0.449 0.000 0.760 35 P CB 0.391 31.644 31.700 -0.744 0.000 0.783 36 L N 5.577 126.731 121.223 -0.115 0.000 2.255 36 L HA 0.274 4.603 4.340 -0.018 0.000 0.289 36 L C -0.538 176.333 176.870 0.001 0.000 1.046 36 L CA -0.262 54.552 54.840 -0.044 0.000 0.816 36 L CB 0.010 42.057 42.059 -0.020 0.000 1.197 36 L HN 0.212 nan 8.230 nan 0.000 0.427 37 L N 5.270 126.483 121.223 -0.017 0.000 2.483 37 L HA 0.097 4.426 4.340 -0.018 0.000 0.276 37 L C 0.234 177.097 176.870 -0.012 0.000 1.213 37 L CA -0.112 54.731 54.840 0.006 0.000 0.843 37 L CB 0.200 42.267 42.059 0.014 0.000 1.107 37 L HN 0.557 nan 8.230 nan 0.000 0.487 38 L N 3.765 124.981 121.223 -0.010 0.000 2.483 38 L HA 0.014 4.343 4.340 -0.018 0.000 0.275 38 L C -1.314 175.523 176.870 -0.055 0.000 1.220 38 L CA -1.237 53.584 54.840 -0.032 0.000 0.833 38 L CB -0.040 41.993 42.059 -0.043 0.000 1.102 38 L HN 0.468 nan 8.230 nan 0.000 0.490 39 P HA -0.087 nan 4.420 nan 0.000 0.217 39 P C -0.264 176.995 177.300 -0.068 0.000 1.150 39 P CA 0.912 63.975 63.100 -0.061 0.000 0.832 39 P CB 0.288 31.957 31.700 -0.052 0.000 0.787 40 S N -3.526 112.130 115.700 -0.074 0.000 2.595 40 S HA 0.542 5.001 4.470 -0.018 0.000 0.270 40 S C -1.411 173.126 174.600 -0.106 0.000 1.145 40 S CA -0.838 57.308 58.200 -0.090 0.000 0.825 40 S CB 1.373 64.528 63.200 -0.075 0.000 1.107 40 S HN -0.225 nan 8.310 nan 0.000 0.461 41 V N 0.901 120.728 119.914 -0.146 0.000 2.808 41 V HA 0.701 4.810 4.120 -0.018 0.000 0.308 41 V C -0.303 175.668 176.094 -0.205 0.000 1.099 41 V CA -0.589 61.610 62.300 -0.168 0.000 0.920 41 V CB 2.131 33.831 31.823 -0.205 0.000 1.014 41 V HN 0.980 nan 8.190 nan 0.000 0.425 42 S N 2.230 117.824 115.700 -0.177 0.000 2.508 42 S HA 0.772 5.231 4.470 -0.018 0.000 0.284 42 S C 0.581 175.024 174.600 -0.262 0.000 1.192 42 S CA 0.665 58.757 58.200 -0.180 0.000 1.070 42 S CB 1.335 64.474 63.200 -0.102 0.000 1.004 42 S HN 1.768 nan 8.310 nan 0.000 0.493 43 G N 2.779 111.344 108.800 -0.392 0.000 2.547 43 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.271 43 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.271 43 G C 0.995 175.393 174.900 -0.838 0.000 1.209 43 G CA 0.206 44.886 45.100 -0.699 0.000 0.959 43 G HN 1.238 nan 8.290 nan 0.000 0.563 44 A N -0.507 122.021 122.820 -0.488 0.000 2.015 44 A HA 0.339 4.648 4.320 -0.018 0.000 0.219 44 A C 2.777 180.270 177.584 -0.151 0.000 1.163 44 A CA 2.351 54.273 52.037 -0.191 0.000 0.646 44 A CB -0.888 18.140 19.000 0.046 0.000 0.806 44 A HN 2.250 nan 8.150 nan 0.000 0.448 45 G N -0.812 107.870 108.800 -0.198 0.000 2.679 45 G HA2 -0.144 3.805 3.960 -0.018 0.000 0.212 45 G HA3 -0.144 3.805 3.960 -0.018 0.000 0.212 45 G C 1.464 176.215 174.900 -0.248 0.000 1.137 45 G CA 0.666 45.673 45.100 -0.155 0.000 0.787 45 G HN 0.574 nan 8.290 nan 0.000 0.534 46 R N -0.786 119.429 120.500 -0.474 0.000 2.237 46 R HA 0.006 4.335 4.340 -0.018 0.000 0.219 46 R C -0.381 175.501 176.300 -0.697 0.000 1.080 46 R CA 0.456 56.138 56.100 -0.696 0.000 0.995 46 R CB -0.104 29.528 30.300 -1.113 0.000 0.875 46 R HN 0.349 nan 8.270 nan 0.000 0.462 47 Y N 0.225 120.483 120.300 -0.069 0.000 2.328 47 Y HA 0.284 4.824 4.550 -0.017 0.000 0.336 47 Y C -0.436 175.452 175.900 -0.019 0.000 0.960 47 Y CA -1.534 56.545 58.100 -0.035 0.000 1.134 47 Y CB 1.489 39.922 38.460 -0.045 0.000 1.166 47 Y HN -0.112 nan 8.280 nan 0.000 0.464 48 L N 4.623 125.925 121.223 0.133 0.000 2.312 48 L HA 0.554 4.883 4.340 -0.018 0.000 0.281 48 L C -1.142 175.789 176.870 0.100 0.000 1.070 48 L CA -0.367 54.530 54.840 0.095 0.000 0.805 48 L CB 0.607 42.706 42.059 0.067 0.000 1.174 48 L HN 0.572 nan 8.230 nan 0.000 0.434 49 L N 6.297 127.560 121.223 0.066 0.000 2.257 49 L HA 0.424 4.753 4.340 -0.018 0.000 0.290 49 L C -0.263 176.531 176.870 -0.127 0.000 1.044 49 L CA -0.238 54.596 54.840 -0.009 0.000 0.810 49 L CB 1.019 43.071 42.059 -0.012 0.000 1.193 49 L HN 0.635 nan 8.230 nan 0.000 0.425 50 M N 3.592 123.134 119.600 -0.097 0.000 2.080 50 M HA 0.316 4.785 4.480 -0.018 0.000 0.350 50 M C -0.619 175.524 176.300 -0.262 0.000 1.173 50 M CA -0.472 54.797 55.300 -0.052 0.000 1.052 50 M CB 0.743 33.421 32.600 0.131 0.000 1.577 50 M HN 0.415 nan 8.290 nan 0.000 0.455 51 H N 5.323 124.428 119.070 0.059 0.000 2.705 51 H HA 0.450 4.994 4.556 -0.020 0.000 0.291 51 H C -0.645 174.521 175.328 -0.271 0.000 1.085 51 H CA -0.081 55.886 56.048 -0.136 0.000 1.357 51 H CB 0.593 30.322 29.762 -0.055 0.000 1.419 51 H HN 0.584 nan 8.280 nan 0.000 0.462 52 L N 3.808 124.825 121.223 -0.343 0.000 2.334 52 L HA 0.432 4.761 4.340 -0.018 0.000 0.276 52 L C -0.616 175.929 176.870 -0.542 0.000 1.014 52 L CA -0.753 53.907 54.840 -0.300 0.000 0.815 52 L CB 1.252 43.219 42.059 -0.153 0.000 1.268 52 L HN 0.363 nan 8.230 nan 0.000 0.428 53 F N 1.500 121.392 119.950 -0.097 0.000 2.539 53 F HA 0.295 4.808 4.527 -0.023 0.000 0.328 53 F C 0.368 176.088 175.800 -0.133 0.000 1.148 53 F CA -1.125 56.808 58.000 -0.111 0.000 0.940 53 F CB 1.289 40.210 39.000 -0.131 0.000 1.194 53 F HN 0.515 nan 8.300 nan 0.000 0.438 54 N N 2.004 120.746 118.700 0.069 0.000 2.288 54 N HA -0.097 4.632 4.740 -0.018 0.000 0.237 54 N C 1.040 176.586 175.510 0.061 0.000 1.311 54 N CA -0.200 52.879 53.050 0.049 0.000 0.909 54 N CB 0.130 38.642 38.487 0.041 0.000 1.167 54 N HN 0.672 nan 8.380 nan 0.000 0.476 55 Y N -0.427 119.857 120.300 -0.028 0.000 2.193 55 Y HA -0.198 4.336 4.550 -0.028 0.000 0.285 55 Y C 1.010 176.898 175.900 -0.021 0.000 1.166 55 Y CA 2.106 60.187 58.100 -0.032 0.000 1.181 55 Y CB -0.112 38.334 38.460 -0.023 0.000 0.976 55 Y HN 0.539 nan 8.280 nan 0.000 0.520 56 D N -0.769 119.669 120.400 0.063 0.000 2.349 56 D HA 0.091 4.720 4.640 -0.018 0.000 0.224 56 D C 1.735 178.006 176.300 -0.047 0.000 1.029 56 D CA 1.168 55.163 54.000 -0.008 0.000 0.879 56 D CB -0.126 40.722 40.800 0.081 0.000 0.906 56 D HN 0.567 nan 8.370 nan 0.000 0.528 57 G N 0.829 109.610 108.800 -0.031 0.000 2.157 57 G HA2 -0.252 3.697 3.960 -0.018 0.000 0.239 57 G HA3 -0.252 3.697 3.960 -0.018 0.000 0.239 57 G C 0.298 175.283 174.900 0.141 0.000 0.982 57 G CA -0.399 44.706 45.100 0.010 0.000 0.650 57 G HN 0.188 nan 8.290 nan 0.000 0.527 58 N N 0.292 119.056 118.700 0.106 0.000 2.467 58 N HA 0.594 5.323 4.740 -0.018 0.000 0.262 58 N C 0.027 175.583 175.510 0.075 0.000 1.234 58 N CA 0.794 53.897 53.050 0.089 0.000 0.952 58 N CB 1.411 39.916 38.487 0.030 0.000 1.158 58 N HN 0.266 nan 8.380 nan 0.000 0.463 59 T N 0.099 114.640 114.554 -0.022 0.000 2.900 59 T HA 0.708 5.047 4.350 -0.018 0.000 0.295 59 T C -0.587 173.985 174.700 -0.213 0.000 1.044 59 T CA -0.776 61.176 62.100 -0.247 0.000 0.995 59 T CB 0.458 69.045 68.868 -0.469 0.000 1.072 59 T HN 0.421 nan 8.240 nan 0.000 0.473 60 I N 0.509 120.924 120.570 -0.260 0.000 2.846 60 I HA 0.798 4.957 4.170 -0.018 0.000 0.307 60 I C -0.671 175.331 176.117 -0.191 0.000 1.053 60 I CA -0.846 60.340 61.300 -0.191 0.000 1.050 60 I CB 2.555 40.454 38.000 -0.169 0.000 1.239 60 I HN 0.417 nan 8.210 nan 0.000 0.439 61 T N 3.537 117.995 114.554 -0.161 0.000 2.779 61 T HA 0.553 4.892 4.350 -0.018 0.000 0.280 61 T C -0.370 174.324 174.700 -0.009 0.000 0.987 61 T CA -0.443 61.587 62.100 -0.117 0.000 0.966 61 T CB 1.660 70.511 68.868 -0.029 0.000 0.933 61 T HN 0.416 nan 8.240 nan 0.000 0.442 62 V N 2.613 122.570 119.914 0.071 0.000 2.398 62 V HA 0.713 4.822 4.120 -0.018 0.000 0.286 62 V C 0.340 176.596 176.094 0.269 0.000 1.026 62 V CA -1.111 61.306 62.300 0.194 0.000 0.868 62 V CB 1.399 33.289 31.823 0.111 0.000 0.982 62 V HN 1.071 nan 8.190 nan 0.000 0.443 63 A N 4.959 127.990 122.820 0.351 0.000 2.320 63 A HA 0.732 5.041 4.320 -0.018 0.000 0.287 63 A C -0.478 177.235 177.584 0.216 0.000 1.181 63 A CA -0.325 51.828 52.037 0.193 0.000 0.831 63 A CB 0.620 19.613 19.000 -0.011 0.000 1.102 63 A HN 0.714 nan 8.150 nan 0.000 0.513 64 V N 3.319 123.364 119.914 0.218 0.000 2.487 64 V HA 0.219 4.328 4.120 -0.018 0.000 0.298 64 V C -0.269 175.979 176.094 0.256 0.000 1.028 64 V CA -0.855 61.580 62.300 0.225 0.000 0.860 64 V CB 1.802 33.715 31.823 0.149 0.000 0.991 64 V HN 0.947 nan 8.190 nan 0.000 0.427 65 D N 3.459 124.023 120.400 0.274 0.000 2.346 65 D HA 0.031 4.660 4.640 -0.018 0.000 0.260 65 D C 1.192 177.501 176.300 0.015 0.000 1.252 65 D CA 0.025 54.120 54.000 0.158 0.000 0.895 65 D CB 1.883 42.783 40.800 0.168 0.000 1.097 65 D HN 0.505 nan 8.370 nan 0.000 0.489 66 V N 2.321 122.204 119.914 -0.052 0.000 3.078 66 V HA -0.132 3.977 4.120 -0.018 0.000 0.265 66 V C 1.799 177.859 176.094 -0.056 0.000 1.122 66 V CA 1.957 64.228 62.300 -0.048 0.000 1.141 66 V CB -1.090 30.698 31.823 -0.058 0.000 0.735 66 V HN 0.659 nan 8.190 nan 0.000 0.498 67 T N -0.979 113.520 114.554 -0.090 0.000 3.054 67 T HA 0.050 4.389 4.350 -0.018 0.000 0.259 67 T C 1.245 175.893 174.700 -0.085 0.000 1.092 67 T CA 1.026 63.074 62.100 -0.088 0.000 1.121 67 T CB -0.388 68.411 68.868 -0.115 0.000 0.912 67 T HN 0.700 nan 8.240 nan 0.000 0.489 68 N N -0.287 118.326 118.700 -0.144 0.000 2.082 68 N HA 0.176 4.905 4.740 -0.018 0.000 0.228 68 N C 0.309 175.746 175.510 -0.120 0.000 1.341 68 N CA 0.215 53.145 53.050 -0.201 0.000 0.873 68 N CB 0.405 38.399 38.487 -0.821 0.000 1.137 68 N HN 0.242 nan 8.380 nan 0.000 0.505 69 V N 0.307 120.188 119.914 -0.055 0.000 4.868 69 V HA -0.281 3.828 4.120 -0.018 0.000 0.274 69 V C -0.700 175.510 176.094 0.194 0.000 0.450 69 V CA 0.878 63.180 62.300 0.002 0.000 0.773 69 V CB -2.943 28.790 31.823 -0.151 0.000 0.704 69 V HN 0.472 nan 8.190 nan 0.000 1.326 70 Y N -0.542 119.802 120.300 0.074 0.000 2.320 70 Y HA 0.559 5.098 4.550 -0.019 0.000 0.334 70 Y C 0.933 176.929 175.900 0.159 0.000 1.055 70 Y CA -1.273 56.880 58.100 0.089 0.000 1.143 70 Y CB 1.186 39.707 38.460 0.102 0.000 1.193 70 Y HN 0.213 nan 8.280 nan 0.000 0.477 71 I N 4.401 125.185 120.570 0.356 0.000 2.533 71 I HA -0.114 4.045 4.170 -0.018 0.000 0.284 71 I C 0.797 177.218 176.117 0.508 0.000 1.109 71 I CA 0.200 61.728 61.300 0.380 0.000 1.412 71 I CB 0.852 39.075 38.000 0.372 0.000 1.396 71 I HN 0.756 nan 8.210 nan 0.000 0.543 72 M N 4.233 124.081 119.600 0.413 0.000 2.447 72 M HA 0.278 4.747 4.480 -0.018 0.000 0.266 72 M C 0.849 177.336 176.300 0.311 0.000 1.120 72 M CA 0.435 55.995 55.300 0.433 0.000 1.166 72 M CB -0.353 32.429 32.600 0.303 0.000 1.349 72 M HN 0.790 nan 8.290 nan 0.000 0.463 73 G N -0.574 108.292 108.800 0.110 0.000 2.315 73 G HA2 0.423 4.372 3.960 -0.018 0.000 0.294 73 G HA3 0.423 4.372 3.960 -0.018 0.000 0.294 73 G C -2.205 172.670 174.900 -0.041 0.000 1.300 73 G CA -0.648 44.282 45.100 -0.284 0.000 0.843 73 G HN 0.274 nan 8.290 nan 0.000 0.527 74 Y N -2.157 117.952 120.300 -0.319 0.000 2.670 74 Y HA 0.841 5.377 4.550 -0.022 0.000 0.334 74 Y C -1.480 174.009 175.900 -0.685 0.000 1.185 74 Y CA -1.744 56.155 58.100 -0.335 0.000 1.053 74 Y CB 1.652 39.962 38.460 -0.250 0.000 1.298 74 Y HN 0.961 nan 8.280 nan 0.000 0.459 75 L N 2.245 122.979 121.223 -0.816 0.000 2.356 75 L HA 0.965 5.294 4.340 -0.018 0.000 0.277 75 L C -1.110 175.612 176.870 -0.247 0.000 0.996 75 L CA -0.856 53.511 54.840 -0.788 0.000 0.822 75 L CB 1.519 42.794 42.059 -1.307 0.000 1.256 75 L HN 0.975 nan 8.230 nan 0.000 0.413 76 A N 5.271 128.060 122.820 -0.052 0.000 2.360 76 A HA 0.682 4.991 4.320 -0.018 0.000 0.309 76 A C 0.030 177.608 177.584 -0.011 0.000 1.311 76 A CA -0.130 51.915 52.037 0.013 0.000 0.805 76 A CB 0.303 19.372 19.000 0.116 0.000 1.144 76 A HN 1.282 nan 8.150 nan 0.000 0.486 77 L N 2.179 123.372 121.223 -0.050 0.000 5.895 77 L HA -0.300 4.029 4.340 -0.018 0.000 0.053 77 L C 1.445 178.289 176.870 -0.043 0.000 2.741 77 L CA 3.363 58.184 54.840 -0.031 0.000 1.500 77 L CB -1.116 40.940 42.059 -0.005 0.000 2.928 77 L HN 1.268 nan 8.230 nan 0.000 1.023 78 T N -2.157 112.379 114.554 -0.030 0.000 3.223 78 T HA 0.498 4.837 4.350 -0.018 0.000 0.259 78 T C 0.303 174.952 174.700 -0.085 0.000 1.015 78 T CA 0.494 62.568 62.100 -0.044 0.000 0.908 78 T CB -0.710 68.145 68.868 -0.022 0.000 1.054 78 T HN 0.669 nan 8.240 nan 0.000 0.567 79 T N 2.539 117.020 114.554 -0.122 0.000 2.848 79 T HA 0.608 4.947 4.350 -0.018 0.000 0.285 79 T C -0.199 174.249 174.700 -0.420 0.000 0.995 79 T CA -0.712 61.227 62.100 -0.268 0.000 0.970 79 T CB 1.805 70.499 68.868 -0.290 0.000 0.976 79 T HN 0.477 nan 8.240 nan 0.000 0.441 80 S N 2.335 117.736 115.700 -0.498 0.000 2.651 80 S HA 0.799 5.258 4.470 -0.018 0.000 0.291 80 S C -1.347 172.710 174.600 -0.905 0.000 1.141 80 S CA -0.749 57.120 58.200 -0.551 0.000 1.027 80 S CB 0.815 63.932 63.200 -0.139 0.000 1.043 80 S HN 0.608 nan 8.310 nan 0.000 0.530 81 Y N -0.231 119.544 120.300 -0.876 0.000 2.457 81 Y HA 0.696 5.235 4.550 -0.019 0.000 0.343 81 Y C -0.981 174.320 175.900 -0.997 0.000 0.994 81 Y CA -0.935 56.653 58.100 -0.853 0.000 1.031 81 Y CB 1.769 39.471 38.460 -1.264 0.000 1.246 81 Y HN 0.713 nan 8.280 nan 0.000 0.449 82 F N 1.660 121.463 119.950 -0.246 0.000 2.601 82 F HA 0.510 5.029 4.527 -0.014 0.000 0.309 82 F C -0.663 175.048 175.800 -0.148 0.000 1.089 82 F CA -1.231 56.657 58.000 -0.186 0.000 0.940 82 F CB 1.179 40.128 39.000 -0.084 0.000 1.273 82 F HN 0.236 nan 8.300 nan 0.000 0.450 83 F N 1.151 121.216 119.950 0.192 0.000 2.586 83 F HA -0.035 4.483 4.527 -0.016 0.000 0.344 83 F C 1.193 177.049 175.800 0.093 0.000 1.188 83 F CA 0.122 58.190 58.000 0.114 0.000 1.359 83 F CB 0.265 39.349 39.000 0.140 0.000 1.129 83 F HN 0.422 nan 8.300 nan 0.000 0.609 84 N N 2.149 121.024 118.700 0.293 0.000 3.034 84 N HA 0.118 4.847 4.740 -0.018 0.000 0.265 84 N C -1.164 174.437 175.510 0.152 0.000 1.166 84 N CA -0.076 53.071 53.050 0.161 0.000 1.081 84 N CB -0.233 38.325 38.487 0.118 0.000 1.378 84 N HN 0.734 nan 8.380 nan 0.000 0.520 85 E N 1.554 121.848 120.200 0.157 0.000 2.375 85 E HA 0.262 4.601 4.350 -0.018 0.000 0.280 85 E C -2.726 173.939 176.600 0.108 0.000 0.972 85 E CA -1.647 54.826 56.400 0.122 0.000 0.782 85 E CB 1.509 31.280 29.700 0.118 0.000 1.229 85 E HN 0.005 nan 8.360 nan 0.000 0.439 86 P HA -0.167 nan 4.420 nan 0.000 0.215 86 P C 1.290 178.644 177.300 0.090 0.000 1.153 86 P CA 2.430 65.571 63.100 0.069 0.000 0.853 86 P CB 0.033 31.769 31.700 0.060 0.000 0.788 87 A N 0.121 123.018 122.820 0.129 0.000 1.908 87 A HA -0.159 4.150 4.320 -0.018 0.000 0.218 87 A C 2.349 180.044 177.584 0.184 0.000 1.181 87 A CA 2.328 54.470 52.037 0.174 0.000 0.627 87 A CB -1.599 17.532 19.000 0.217 0.000 0.818 87 A HN 0.213 nan 8.150 nan 0.000 0.445 88 A N -0.301 122.637 122.820 0.197 0.000 1.898 88 A HA -0.153 4.156 4.320 -0.018 0.000 0.216 88 A C 1.887 179.456 177.584 -0.024 0.000 1.181 88 A CA 2.031 54.191 52.037 0.205 0.000 0.620 88 A CB -0.592 18.636 19.000 0.380 0.000 0.819 88 A HN 0.524 nan 8.150 nan 0.000 0.442 89 D N -0.185 120.193 120.400 -0.036 0.000 2.117 89 D HA -0.162 4.467 4.640 -0.018 0.000 0.197 89 D C 1.789 177.982 176.300 -0.179 0.000 0.987 89 D CA 1.437 55.343 54.000 -0.156 0.000 0.829 89 D CB -0.320 40.438 40.800 -0.071 0.000 0.961 89 D HN 0.251 nan 8.370 nan 0.000 0.460 90 L N 0.698 121.895 121.223 -0.043 0.000 2.042 90 L HA -0.052 4.277 4.340 -0.018 0.000 0.210 90 L C 2.242 179.135 176.870 0.038 0.000 1.076 90 L CA 2.364 57.226 54.840 0.038 0.000 0.749 90 L CB -1.071 41.080 42.059 0.154 0.000 0.893 90 L HN 0.066 nan 8.230 nan 0.000 0.432 91 A N -0.855 121.919 122.820 -0.077 0.000 1.972 91 A HA -0.213 4.096 4.320 -0.018 0.000 0.219 91 A C 2.440 179.741 177.584 -0.472 0.000 1.169 91 A CA 1.815 53.580 52.037 -0.453 0.000 0.635 91 A CB -1.144 17.430 19.000 -0.711 0.000 0.810 91 A HN 0.700 nan 8.150 nan 0.000 0.446 92 S N -0.360 114.891 115.700 -0.748 0.000 2.500 92 S HA -0.208 4.251 4.470 -0.018 0.000 0.239 92 S C 1.644 175.947 174.600 -0.495 0.000 0.989 92 S CA 1.280 58.864 58.200 -1.026 0.000 0.951 92 S CB -0.510 61.859 63.200 -1.385 0.000 0.759 92 S HN 0.721 nan 8.310 nan 0.000 0.523 93 Q N -0.775 118.781 119.800 -0.407 0.000 2.378 93 Q HA 0.034 4.363 4.340 -0.018 0.000 0.205 93 Q C 0.936 176.561 176.000 -0.624 0.000 0.954 93 Q CA 1.181 56.681 55.803 -0.505 0.000 0.901 93 Q CB -0.166 28.224 28.738 -0.580 0.000 0.981 93 Q HN 0.822 nan 8.270 nan 0.000 0.483 94 Y N -0.947 119.263 120.300 -0.150 0.000 2.607 94 Y HA 0.130 4.668 4.550 -0.019 0.000 0.276 94 Y C 0.818 176.639 175.900 -0.132 0.000 1.117 94 Y CA -0.536 57.514 58.100 -0.083 0.000 1.273 94 Y CB 0.782 39.273 38.460 0.050 0.000 1.282 94 Y HN -0.129 nan 8.280 nan 0.000 0.514 95 V N -3.693 116.141 119.914 -0.135 0.000 2.667 95 V HA 0.455 4.563 4.120 -0.018 0.000 0.308 95 V C -0.221 175.735 176.094 -0.229 0.000 1.048 95 V CA -1.502 60.582 62.300 -0.360 0.000 0.928 95 V CB 1.295 32.593 31.823 -0.876 0.000 1.004 95 V HN 0.353 nan 8.190 nan 0.000 0.444 96 F N 0.551 120.566 119.950 0.108 0.000 2.988 96 F HA -0.161 4.359 4.527 -0.011 0.000 0.287 96 F C 1.536 177.370 175.800 0.057 0.000 0.781 96 F CA 0.810 58.858 58.000 0.081 0.000 1.221 96 F CB -2.014 37.030 39.000 0.073 0.000 1.392 96 F HN 0.720 nan 8.300 nan 0.000 0.425 97 R N 0.483 121.074 120.500 0.151 0.000 2.159 97 R HA -0.125 4.204 4.340 -0.018 0.000 0.237 97 R C 1.879 178.216 176.300 0.061 0.000 1.131 97 R CA 1.534 57.673 56.100 0.065 0.000 0.982 97 R CB -0.657 29.646 30.300 0.006 0.000 0.868 97 R HN 0.560 nan 8.270 nan 0.000 0.453 98 S N -0.067 115.684 115.700 0.085 0.000 2.671 98 S HA 0.275 4.734 4.470 -0.018 0.000 0.220 98 S C 0.801 175.425 174.600 0.041 0.000 0.951 98 S CA -0.139 58.094 58.200 0.055 0.000 0.932 98 S CB 0.105 63.339 63.200 0.055 0.000 0.777 98 S HN 0.265 nan 8.310 nan 0.000 0.508 99 A N 1.987 124.835 122.820 0.047 0.000 2.483 99 A HA 0.350 4.659 4.320 -0.018 0.000 0.238 99 A C 1.352 178.921 177.584 -0.025 0.000 1.070 99 A CA -0.444 51.589 52.037 -0.007 0.000 0.770 99 A CB 0.190 19.168 19.000 -0.037 0.000 1.008 99 A HN 0.505 nan 8.150 nan 0.000 0.497 100 R N 0.326 120.800 120.500 -0.042 0.000 2.115 100 R HA -0.061 4.268 4.340 -0.018 0.000 0.230 100 R C 0.621 176.883 176.300 -0.064 0.000 1.111 100 R CA 1.661 57.735 56.100 -0.043 0.000 0.976 100 R CB -0.125 30.154 30.300 -0.035 0.000 0.870 100 R HN 0.875 nan 8.270 nan 0.000 0.445 101 R N -0.076 120.364 120.500 -0.100 0.000 2.764 101 R HA 0.413 4.742 4.340 -0.018 0.000 0.270 101 R C -1.473 174.718 176.300 -0.182 0.000 1.014 101 R CA -1.012 55.011 56.100 -0.127 0.000 0.904 101 R CB 1.420 31.638 30.300 -0.136 0.000 1.236 101 R HN -0.223 nan 8.270 nan 0.000 0.466 102 K N 2.120 122.414 120.400 -0.176 0.000 2.463 102 K HA 0.444 4.753 4.320 -0.018 0.000 0.255 102 K C -1.299 175.158 176.600 -0.239 0.000 0.942 102 K CA -0.633 55.549 56.287 -0.176 0.000 0.814 102 K CB 1.530 34.000 32.500 -0.050 0.000 1.122 102 K HN 0.612 nan 8.250 nan 0.000 0.425 103 I N 3.322 123.654 120.570 -0.396 0.000 2.377 103 I HA 0.193 4.352 4.170 -0.018 0.000 0.293 103 I C -0.105 175.891 176.117 -0.203 0.000 0.987 103 I CA -0.784 60.290 61.300 -0.376 0.000 1.185 103 I CB 2.157 39.775 38.000 -0.637 0.000 1.341 103 I HN 0.606 nan 8.210 nan 0.000 0.455 104 T N 6.989 121.472 114.554 -0.119 0.000 2.806 104 T HA 0.424 4.763 4.350 -0.018 0.000 0.290 104 T C 0.276 174.938 174.700 -0.064 0.000 0.966 104 T CA -0.526 61.552 62.100 -0.036 0.000 1.060 104 T CB 0.587 69.451 68.868 -0.007 0.000 0.927 104 T HN 0.262 nan 8.240 nan 0.000 0.485 105 L N 5.323 126.506 121.223 -0.067 0.000 2.499 105 L HA 0.156 4.485 4.340 -0.018 0.000 0.281 105 L C -0.950 175.820 176.870 -0.167 0.000 1.234 105 L CA -1.300 53.439 54.840 -0.168 0.000 0.839 105 L CB 0.100 41.927 42.059 -0.387 0.000 1.104 105 L HN 0.485 nan 8.230 nan 0.000 0.500 106 P HA 0.025 nan 4.420 nan 0.000 0.255 106 P C -1.201 176.172 177.300 0.121 0.000 1.357 106 P CA 0.450 63.554 63.100 0.007 0.000 0.839 106 P CB -0.135 31.657 31.700 0.154 0.000 1.356 107 Y N -2.650 117.783 120.300 0.221 0.000 2.597 107 Y HA 0.621 5.158 4.550 -0.022 0.000 0.340 107 Y C 0.279 176.337 175.900 0.264 0.000 1.097 107 Y CA -1.844 56.373 58.100 0.196 0.000 1.037 107 Y CB 0.135 38.697 38.460 0.169 0.000 1.305 107 Y HN -0.178 nan 8.280 nan 0.000 0.463 108 S N -0.132 115.732 115.700 0.272 0.000 2.652 108 S HA 0.534 4.993 4.470 -0.018 0.000 0.267 108 S C 0.997 175.416 174.600 -0.302 0.000 1.201 108 S CA -0.158 58.095 58.200 0.088 0.000 0.996 108 S CB 0.747 63.946 63.200 -0.002 0.000 1.054 108 S HN 1.382 nan 8.310 nan 0.000 0.561 109 G N -0.074 108.197 108.800 -0.882 0.000 3.088 109 G HA2 0.145 4.094 3.960 -0.018 0.000 0.217 109 G HA3 0.145 4.094 3.960 -0.018 0.000 0.217 109 G C 0.237 174.698 174.900 -0.732 0.000 1.159 109 G CA -0.332 43.848 45.100 -1.533 0.000 0.760 109 G HN 0.909 nan 8.290 nan 0.000 0.550 110 N N -1.615 116.823 118.700 -0.437 0.000 2.483 110 N HA 0.192 4.921 4.740 -0.018 0.000 0.269 110 N C 0.747 176.143 175.510 -0.191 0.000 1.209 110 N CA -0.701 52.135 53.050 -0.357 0.000 0.969 110 N CB 0.852 39.205 38.487 -0.222 0.000 1.173 110 N HN -0.057 nan 8.380 nan 0.000 0.475 111 Y N -0.056 120.172 120.300 -0.121 0.000 2.114 111 Y HA -0.197 4.341 4.550 -0.020 0.000 0.282 111 Y C 2.110 177.970 175.900 -0.067 0.000 1.165 111 Y CA 1.449 59.502 58.100 -0.079 0.000 1.148 111 Y CB -0.390 38.040 38.460 -0.050 0.000 0.972 111 Y HN 0.620 nan 8.280 nan 0.000 0.504 112 E N -0.134 120.134 120.200 0.114 0.000 2.049 112 E HA -0.221 4.118 4.350 -0.018 0.000 0.198 112 E C 2.306 178.917 176.600 0.018 0.000 1.007 112 E CA 1.190 57.621 56.400 0.051 0.000 0.809 112 E CB -0.279 29.442 29.700 0.035 0.000 0.749 112 E HN 0.301 nan 8.360 nan 0.000 0.450 113 R N 0.415 120.918 120.500 0.004 0.000 2.092 113 R HA -0.005 4.324 4.340 -0.018 0.000 0.231 113 R C 2.634 178.898 176.300 -0.060 0.000 1.119 113 R CA 0.560 56.660 56.100 -0.001 0.000 0.970 113 R CB -0.951 29.367 30.300 0.030 0.000 0.864 113 R HN 0.253 nan 8.270 nan 0.000 0.440 114 L N 0.634 121.816 121.223 -0.068 0.000 2.141 114 L HA -0.167 4.162 4.340 -0.018 0.000 0.209 114 L C 2.455 179.246 176.870 -0.131 0.000 1.094 114 L CA 1.265 56.013 54.840 -0.153 0.000 0.763 114 L CB -0.293 41.758 42.059 -0.013 0.000 0.908 114 L HN 0.213 nan 8.230 nan 0.000 0.437 115 Q N -0.234 119.539 119.800 -0.045 0.000 2.123 115 Q HA -0.129 4.200 4.340 -0.018 0.000 0.199 115 Q C 2.332 178.298 176.000 -0.056 0.000 0.966 115 Q CA 1.184 56.963 55.803 -0.040 0.000 0.845 115 Q CB 0.015 28.743 28.738 -0.016 0.000 0.907 115 Q HN 0.514 nan 8.270 nan 0.000 0.439 116 I N 0.717 121.256 120.570 -0.052 0.000 2.127 116 I HA -0.310 3.849 4.170 -0.018 0.000 0.241 116 I C 2.458 178.530 176.117 -0.074 0.000 1.075 116 I CA 1.126 62.400 61.300 -0.044 0.000 1.334 116 I CB -0.465 37.525 38.000 -0.017 0.000 1.040 116 I HN 0.166 nan 8.210 nan 0.000 0.405 117 A N 0.709 123.438 122.820 -0.152 0.000 1.908 117 A HA -0.191 4.117 4.320 -0.018 0.000 0.218 117 A C 2.477 179.965 177.584 -0.161 0.000 1.181 117 A CA 2.048 53.957 52.037 -0.214 0.000 0.627 117 A CB -0.892 17.723 19.000 -0.641 0.000 0.818 117 A HN 0.462 nan 8.150 nan 0.000 0.445 118 A N -2.019 120.704 122.820 -0.161 0.000 2.066 118 A HA 0.355 4.664 4.320 -0.018 0.000 0.218 118 A C 1.984 179.532 177.584 -0.060 0.000 1.157 118 A CA 1.472 53.450 52.037 -0.099 0.000 0.670 118 A CB -0.970 17.980 19.000 -0.083 0.000 0.804 118 A HN 2.021 nan 8.150 nan 0.000 0.453 119 G N -0.726 108.042 108.800 -0.054 0.000 2.137 119 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.237 119 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.237 119 G C -0.029 174.852 174.900 -0.031 0.000 1.002 119 G CA 0.726 45.805 45.100 -0.035 0.000 0.702 119 G HN 1.318 nan 8.290 nan 0.000 0.515 120 K N -1.538 118.840 120.400 -0.036 0.000 2.610 120 K HA 0.627 4.936 4.320 -0.018 0.000 0.278 120 K C -3.435 173.143 176.600 -0.037 0.000 0.964 120 K CA -1.844 54.424 56.287 -0.033 0.000 0.859 120 K CB 1.952 34.433 32.500 -0.031 0.000 1.434 120 K HN 0.013 nan 8.250 nan 0.000 0.410 121 P HA 0.097 nan 4.420 nan 0.000 0.276 121 P C -0.243 177.019 177.300 -0.063 0.000 1.252 121 P CA -0.588 62.481 63.100 -0.051 0.000 0.802 121 P CB 0.945 32.616 31.700 -0.048 0.000 1.035 122 R N 0.685 121.128 120.500 -0.094 0.000 2.307 122 R HA -0.044 4.285 4.340 -0.018 0.000 0.199 122 R C 0.842 177.086 176.300 -0.092 0.000 1.000 122 R CA 0.910 56.949 56.100 -0.102 0.000 1.023 122 R CB -0.576 29.630 30.300 -0.157 0.000 0.908 122 R HN 0.240 nan 8.270 nan 0.000 0.473 123 E N 1.524 121.673 120.200 -0.086 0.000 2.273 123 E HA -0.116 4.223 4.350 -0.018 0.000 0.198 123 E C 0.931 177.502 176.600 -0.048 0.000 1.002 123 E CA 1.292 57.653 56.400 -0.064 0.000 0.828 123 E CB 0.123 29.790 29.700 -0.054 0.000 0.747 123 E HN 0.378 nan 8.360 nan 0.000 0.491 124 K N -0.207 120.165 120.400 -0.046 0.000 2.387 124 K HA 0.246 4.555 4.320 -0.018 0.000 0.203 124 K C -0.140 176.439 176.600 -0.034 0.000 1.030 124 K CA -0.008 56.258 56.287 -0.036 0.000 1.099 124 K CB 1.006 33.487 32.500 -0.032 0.000 0.863 124 K HN 0.126 nan 8.250 nan 0.000 0.529 125 I N 3.362 123.909 120.570 -0.039 0.000 2.328 125 I HA 0.216 4.375 4.170 -0.018 0.000 0.287 125 I C -2.496 173.601 176.117 -0.033 0.000 1.012 125 I CA -2.470 58.810 61.300 -0.033 0.000 1.195 125 I CB 1.200 39.181 38.000 -0.031 0.000 1.350 125 I HN -0.274 nan 8.210 nan 0.000 0.464 126 P HA 0.179 nan 4.420 nan 0.000 0.269 126 P C -0.623 176.658 177.300 -0.032 0.000 1.209 126 P CA 0.086 63.167 63.100 -0.032 0.000 0.776 126 P CB 0.543 32.225 31.700 -0.029 0.000 0.876 127 I N -1.318 119.229 120.570 -0.039 0.000 3.002 127 I HA 0.975 5.134 4.170 -0.018 0.000 0.310 127 I C 0.057 176.135 176.117 -0.064 0.000 1.087 127 I CA -0.925 60.350 61.300 -0.042 0.000 1.017 127 I CB 2.378 40.358 38.000 -0.034 0.000 1.226 127 I HN 0.571 nan 8.210 nan 0.000 0.443 128 G N 2.287 111.038 108.800 -0.081 0.000 2.341 128 G HA2 0.144 4.093 3.960 -0.018 0.000 0.293 128 G HA3 0.144 4.093 3.960 -0.018 0.000 0.293 128 G C -0.293 174.531 174.900 -0.128 0.000 1.298 128 G CA -0.674 44.350 45.100 -0.127 0.000 0.868 128 G HN 0.689 nan 8.290 nan 0.000 0.540 129 L N 0.177 121.299 121.223 -0.167 0.000 2.056 129 L HA 0.033 4.362 4.340 -0.018 0.000 0.207 129 L C -0.311 176.540 176.870 -0.033 0.000 1.078 129 L CA 1.587 56.368 54.840 -0.098 0.000 0.749 129 L CB -0.996 40.998 42.059 -0.107 0.000 0.901 129 L HN 0.353 nan 8.230 nan 0.000 0.433 130 P HA -0.131 nan 4.420 nan 0.000 0.217 130 P C 1.505 178.794 177.300 -0.019 0.000 1.150 130 P CA 1.598 64.687 63.100 -0.019 0.000 0.832 130 P CB 0.030 31.720 31.700 -0.018 0.000 0.787 131 A N -0.532 122.272 122.820 -0.027 0.000 1.933 131 A HA -0.177 4.132 4.320 -0.018 0.000 0.218 131 A C 2.089 179.665 177.584 -0.012 0.000 1.175 131 A CA 1.281 53.304 52.037 -0.022 0.000 0.628 131 A CB -1.666 17.318 19.000 -0.027 0.000 0.814 131 A HN 0.119 nan 8.150 nan 0.000 0.444 132 L N 0.588 121.809 121.223 -0.002 0.000 2.042 132 L HA -0.199 4.130 4.340 -0.018 0.000 0.210 132 L C 1.953 178.831 176.870 0.014 0.000 1.076 132 L CA 2.747 57.600 54.840 0.022 0.000 0.749 132 L CB -0.895 41.208 42.059 0.074 0.000 0.893 132 L HN 0.534 nan 8.230 nan 0.000 0.432 133 D N -1.857 118.554 120.400 0.018 0.000 2.123 133 D HA -0.185 4.443 4.640 -0.018 0.000 0.196 133 D C 1.891 178.191 176.300 0.000 0.000 0.992 133 D CA 1.721 55.731 54.000 0.017 0.000 0.833 133 D CB 0.056 40.878 40.800 0.036 0.000 0.954 133 D HN 0.393 nan 8.370 nan 0.000 0.455 134 T N -0.155 114.393 114.554 -0.010 0.000 2.674 134 T HA -0.144 4.195 4.350 -0.018 0.000 0.265 134 T C 1.970 176.649 174.700 -0.036 0.000 1.039 134 T CA 1.805 63.893 62.100 -0.019 0.000 1.150 134 T CB -0.786 68.069 68.868 -0.022 0.000 0.864 134 T HN 0.292 nan 8.240 nan 0.000 0.427 135 A N 1.472 124.268 122.820 -0.041 0.000 1.859 135 A HA -0.183 4.126 4.320 -0.018 0.000 0.218 135 A C 2.289 179.806 177.584 -0.111 0.000 1.209 135 A CA 2.017 54.012 52.037 -0.069 0.000 0.639 135 A CB -1.160 17.807 19.000 -0.054 0.000 0.835 135 A HN 0.517 nan 8.150 nan 0.000 0.450 136 I N -0.249 120.263 120.570 -0.096 0.000 2.145 136 I HA -0.313 3.846 4.170 -0.018 0.000 0.244 136 I C 2.786 178.831 176.117 -0.121 0.000 1.075 136 I CA 1.848 63.072 61.300 -0.127 0.000 1.332 136 I CB -0.325 37.622 38.000 -0.088 0.000 1.033 136 I HN 0.280 nan 8.210 nan 0.000 0.410 137 S N -0.287 115.371 115.700 -0.069 0.000 2.368 137 S HA -0.176 4.283 4.470 -0.018 0.000 0.225 137 S C 2.057 176.623 174.600 -0.056 0.000 1.030 137 S CA 1.885 60.057 58.200 -0.045 0.000 0.999 137 S CB -0.372 62.826 63.200 -0.003 0.000 0.844 137 S HN 0.476 nan 8.310 nan 0.000 0.459 138 T N 2.645 117.161 114.554 -0.064 0.000 2.788 138 T HA 0.032 4.371 4.350 -0.018 0.000 0.268 138 T C 1.597 176.229 174.700 -0.113 0.000 1.044 138 T CA 0.921 62.984 62.100 -0.062 0.000 1.139 138 T CB -0.330 68.496 68.868 -0.070 0.000 0.867 138 T HN 0.275 nan 8.240 nan 0.000 0.454 139 L N 0.422 121.525 121.223 -0.200 0.000 2.465 139 L HA 0.118 4.447 4.340 -0.018 0.000 0.224 139 L C 2.155 178.875 176.870 -0.250 0.000 1.145 139 L CA 0.379 55.035 54.840 -0.305 0.000 0.834 139 L CB -0.450 41.262 42.059 -0.577 0.000 0.944 139 L HN 0.264 nan 8.230 nan 0.000 0.451 140 L N -1.077 119.998 121.223 -0.246 0.000 2.191 140 L HA -0.138 4.191 4.340 -0.018 0.000 0.212 140 L C 0.156 176.664 176.870 -0.603 0.000 1.103 140 L CA 0.939 55.552 54.840 -0.378 0.000 0.769 140 L CB -0.258 41.550 42.059 -0.418 0.000 0.908 140 L HN 0.350 nan 8.230 nan 0.000 0.438 141 H N -3.330 115.742 119.070 0.003 0.000 2.667 141 H HA 0.218 4.780 4.556 0.009 0.000 0.353 141 H C -1.014 174.352 175.328 0.064 0.000 1.072 141 H CA -0.885 55.200 56.048 0.062 0.000 1.214 141 H CB 1.101 30.892 29.762 0.048 0.000 1.600 141 H HN -0.142 nan 8.280 nan 0.000 0.527 142 Y N 2.980 123.371 120.300 0.152 0.000 2.729 142 Y HA 0.132 4.669 4.550 -0.022 0.000 0.331 142 Y C -0.356 175.594 175.900 0.082 0.000 1.208 142 Y CA 0.199 58.353 58.100 0.091 0.000 1.521 142 Y CB 0.326 38.944 38.460 0.263 0.000 1.233 142 Y HN 0.641 nan 8.280 nan 0.000 0.539 143 D N 4.051 124.165 120.400 -0.476 0.000 2.319 143 D HA 0.071 4.700 4.640 -0.018 0.000 0.237 143 D C 0.411 176.438 176.300 -0.455 0.000 1.353 143 D CA 0.253 53.959 54.000 -0.491 0.000 0.992 143 D CB 0.725 41.416 40.800 -0.183 0.000 1.368 143 D HN 0.581 nan 8.370 nan 0.000 0.564 144 S N 1.549 116.869 115.700 -0.633 0.000 2.383 144 S HA -0.171 4.288 4.470 -0.018 0.000 0.229 144 S C 1.663 176.329 174.600 0.111 0.000 1.030 144 S CA 1.513 59.642 58.200 -0.118 0.000 1.002 144 S CB -0.300 62.967 63.200 0.110 0.000 0.829 144 S HN 0.420 nan 8.310 nan 0.000 0.467 145 T N 2.633 117.188 114.554 0.002 0.000 2.737 145 T HA 0.125 4.464 4.350 -0.018 0.000 0.265 145 T C 2.250 176.938 174.700 -0.020 0.000 1.038 145 T CA 1.408 63.508 62.100 -0.000 0.000 1.144 145 T CB -0.797 68.059 68.868 -0.019 0.000 0.866 145 T HN 0.628 nan 8.240 nan 0.000 0.434 146 A N 1.326 124.124 122.820 -0.037 0.000 1.930 146 A HA 0.244 4.553 4.320 -0.018 0.000 0.217 146 A C 2.609 180.180 177.584 -0.021 0.000 1.175 146 A CA 1.645 53.660 52.037 -0.036 0.000 0.627 146 A CB -0.996 17.976 19.000 -0.046 0.000 0.815 146 A HN 0.489 nan 8.150 nan 0.000 0.443 147 A N -0.012 122.808 122.820 0.000 0.000 1.978 147 A HA 0.122 4.431 4.320 -0.018 0.000 0.220 147 A C 2.445 180.103 177.584 0.123 0.000 1.170 147 A CA 2.034 54.102 52.037 0.051 0.000 0.636 147 A CB -0.874 18.185 19.000 0.099 0.000 0.810 147 A HN 1.003 nan 8.150 nan 0.000 0.448 148 A N -0.498 122.381 122.820 0.098 0.000 1.877 148 A HA 0.135 4.444 4.320 -0.018 0.000 0.216 148 A C 2.416 179.998 177.584 -0.003 0.000 1.186 148 A CA 1.891 53.905 52.037 -0.038 0.000 0.620 148 A CB -1.347 17.424 19.000 -0.381 0.000 0.822 148 A HN 0.717 nan 8.150 nan 0.000 0.443 149 G N -0.682 108.106 108.800 -0.020 0.000 2.408 149 G HA2 0.059 4.008 3.960 -0.018 0.000 0.217 149 G HA3 0.059 4.008 3.960 -0.018 0.000 0.217 149 G C 1.719 176.622 174.900 0.004 0.000 1.150 149 G CA 1.353 46.446 45.100 -0.011 0.000 0.776 149 G HN 0.770 nan 8.290 nan 0.000 0.542 150 A N 0.721 123.537 122.820 -0.006 0.000 1.902 150 A HA 0.076 4.385 4.320 -0.018 0.000 0.217 150 A C 2.424 180.005 177.584 -0.006 0.000 1.181 150 A CA 1.291 53.312 52.037 -0.027 0.000 0.623 150 A CB -0.430 18.526 19.000 -0.074 0.000 0.818 150 A HN 0.348 nan 8.150 nan 0.000 0.443 151 L N -0.687 120.560 121.223 0.039 0.000 2.083 151 L HA -0.174 4.155 4.340 -0.018 0.000 0.209 151 L C 2.544 179.503 176.870 0.148 0.000 1.083 151 L CA 0.927 55.835 54.840 0.114 0.000 0.752 151 L CB -0.574 41.657 42.059 0.287 0.000 0.899 151 L HN 0.362 nan 8.230 nan 0.000 0.433 152 L N -0.878 120.427 121.223 0.136 0.000 2.043 152 L HA -0.243 4.086 4.340 -0.018 0.000 0.212 152 L C 2.508 179.452 176.870 0.123 0.000 1.075 152 L CA 1.099 56.033 54.840 0.158 0.000 0.752 152 L CB -0.520 41.599 42.059 0.100 0.000 0.891 152 L HN 0.084 nan 8.230 nan 0.000 0.432 153 V N -0.266 119.688 119.914 0.067 0.000 2.307 153 V HA -0.279 3.830 4.120 -0.018 0.000 0.245 153 V C 2.298 178.432 176.094 0.067 0.000 1.045 153 V CA 1.751 64.079 62.300 0.046 0.000 1.024 153 V CB -0.367 31.464 31.823 0.014 0.000 0.651 153 V HN 0.367 nan 8.190 nan 0.000 0.449 154 L N -0.258 121.002 121.223 0.062 0.000 2.083 154 L HA -0.119 4.210 4.340 -0.018 0.000 0.209 154 L C 2.164 179.102 176.870 0.115 0.000 1.083 154 L CA 1.827 56.709 54.840 0.070 0.000 0.752 154 L CB -0.346 41.722 42.059 0.015 0.000 0.899 154 L HN 0.202 nan 8.230 nan 0.000 0.433 155 I N -0.666 119.985 120.570 0.135 0.000 2.202 155 I HA -0.306 3.853 4.170 -0.018 0.000 0.242 155 I C 2.552 178.759 176.117 0.149 0.000 1.091 155 I CA 1.469 62.854 61.300 0.141 0.000 1.368 155 I CB -0.371 37.708 38.000 0.132 0.000 1.058 155 I HN 0.375 nan 8.210 nan 0.000 0.410 156 Q N -0.034 119.869 119.800 0.171 0.000 2.124 156 Q HA -0.203 4.126 4.340 -0.018 0.000 0.202 156 Q C 2.074 178.148 176.000 0.123 0.000 0.977 156 Q CA 2.164 58.055 55.803 0.146 0.000 0.850 156 Q CB -0.268 28.534 28.738 0.107 0.000 0.901 156 Q HN 0.627 nan 8.270 nan 0.000 0.429 157 T N -3.263 111.368 114.554 0.128 0.000 3.129 157 T HA 0.032 4.371 4.350 -0.018 0.000 0.251 157 T C 1.583 176.441 174.700 0.264 0.000 1.117 157 T CA 0.930 63.132 62.100 0.171 0.000 1.034 157 T CB 0.140 69.080 68.868 0.120 0.000 0.968 157 T HN 0.367 nan 8.240 nan 0.000 0.526 158 T N -1.306 113.363 114.554 0.192 0.000 3.238 158 T HA 0.546 4.885 4.350 -0.018 0.000 0.242 158 T C 2.285 176.995 174.700 0.015 0.000 0.980 158 T CA 0.442 62.645 62.100 0.172 0.000 1.235 158 T CB -0.660 68.359 68.868 0.252 0.000 1.069 158 T HN 0.260 nan 8.240 nan 0.000 0.407 159 A N 1.797 124.631 122.820 0.024 0.000 1.898 159 A HA 0.066 4.375 4.320 -0.018 0.000 0.214 159 A C 2.358 179.880 177.584 -0.105 0.000 1.183 159 A CA 1.112 53.112 52.037 -0.061 0.000 0.622 159 A CB -0.517 18.465 19.000 -0.029 0.000 0.824 159 A HN 0.482 nan 8.150 nan 0.000 0.444 160 E N 0.196 120.396 120.200 0.001 0.000 2.106 160 E HA -0.084 4.255 4.350 -0.018 0.000 0.192 160 E C 2.303 178.959 176.600 0.094 0.000 0.984 160 E CA 1.094 57.529 56.400 0.059 0.000 0.806 160 E CB -0.528 29.268 29.700 0.161 0.000 0.750 160 E HN 0.555 nan 8.360 nan 0.000 0.458 161 A N 1.754 124.613 122.820 0.065 0.000 1.902 161 A HA -0.101 4.208 4.320 -0.018 0.000 0.217 161 A C 2.442 179.985 177.584 -0.069 0.000 1.181 161 A CA 1.983 54.047 52.037 0.044 0.000 0.623 161 A CB -0.538 18.516 19.000 0.090 0.000 0.818 161 A HN 0.266 nan 8.150 nan 0.000 0.443 162 A N -0.352 122.372 122.820 -0.160 0.000 1.933 162 A HA -0.141 4.168 4.320 -0.018 0.000 0.218 162 A C 2.239 179.686 177.584 -0.227 0.000 1.175 162 A CA 1.484 53.388 52.037 -0.221 0.000 0.628 162 A CB -0.402 18.450 19.000 -0.247 0.000 0.814 162 A HN 0.561 nan 8.150 nan 0.000 0.444 163 R N -2.277 118.035 120.500 -0.313 0.000 2.090 163 R HA 0.086 4.415 4.340 -0.018 0.000 0.228 163 R C -0.679 175.231 176.300 -0.649 0.000 1.110 163 R CA 0.644 56.396 56.100 -0.581 0.000 0.973 163 R CB -0.027 29.644 30.300 -1.048 0.000 0.869 163 R HN 0.472 nan 8.270 nan 0.000 0.440 164 F N -0.427 119.507 119.950 -0.026 0.000 2.539 164 F HA 0.261 4.776 4.527 -0.019 0.000 0.318 164 F C 0.900 176.737 175.800 0.063 0.000 1.135 164 F CA -1.077 56.958 58.000 0.059 0.000 0.915 164 F CB 1.858 40.924 39.000 0.110 0.000 1.176 164 F HN -0.326 nan 8.300 nan 0.000 0.440 165 K N 2.126 122.685 120.400 0.266 0.000 2.148 165 K HA -0.215 4.094 4.320 -0.018 0.000 0.204 165 K C 1.802 178.514 176.600 0.187 0.000 1.050 165 K CA 1.603 57.987 56.287 0.161 0.000 0.942 165 K CB -0.219 32.354 32.500 0.122 0.000 0.724 165 K HN 0.730 nan 8.250 nan 0.000 0.446 166 Y N 1.017 121.395 120.300 0.130 0.000 2.224 166 Y HA -0.152 4.387 4.550 -0.018 0.000 0.289 166 Y C 1.541 177.484 175.900 0.072 0.000 1.146 166 Y CA 1.635 59.781 58.100 0.078 0.000 1.182 166 Y CB 0.024 38.511 38.460 0.044 0.000 0.983 166 Y HN 0.037 nan 8.280 nan 0.000 0.524 167 I N 0.053 120.693 120.570 0.115 0.000 2.500 167 I HA -0.192 3.966 4.170 -0.018 0.000 0.252 167 I C 2.450 178.568 176.117 0.001 0.000 1.142 167 I CA 1.384 62.688 61.300 0.005 0.000 1.451 167 I CB -0.405 37.686 38.000 0.152 0.000 1.093 167 I HN 0.321 nan 8.210 nan 0.000 0.430 168 E N 1.295 121.533 120.200 0.063 0.000 2.058 168 E HA -0.305 4.034 4.350 -0.018 0.000 0.194 168 E C 2.096 178.743 176.600 0.079 0.000 0.997 168 E CA 1.583 58.047 56.400 0.107 0.000 0.801 168 E CB 0.001 29.719 29.700 0.030 0.000 0.746 168 E HN 0.528 nan 8.360 nan 0.000 0.450 169 Q N -0.143 119.642 119.800 -0.025 0.000 2.124 169 Q HA -0.171 4.158 4.340 -0.018 0.000 0.202 169 Q C 2.428 178.337 176.000 -0.151 0.000 0.977 169 Q CA 1.362 57.122 55.803 -0.071 0.000 0.850 169 Q CB -0.031 28.657 28.738 -0.083 0.000 0.901 169 Q HN 0.349 nan 8.270 nan 0.000 0.429 170 Q N 0.148 119.780 119.800 -0.280 0.000 2.077 170 Q HA -0.195 4.134 4.340 -0.018 0.000 0.206 170 Q C 2.127 178.030 176.000 -0.162 0.000 0.989 170 Q CA 1.120 56.763 55.803 -0.266 0.000 0.853 170 Q CB -0.124 28.412 28.738 -0.336 0.000 0.907 170 Q HN 0.412 nan 8.270 nan 0.000 0.418 171 I N 1.021 121.515 120.570 -0.127 0.000 2.226 171 I HA -0.241 3.918 4.170 -0.018 0.000 0.245 171 I C 2.287 178.251 176.117 -0.255 0.000 1.100 171 I CA 1.368 62.546 61.300 -0.203 0.000 1.374 171 I CB -1.303 36.534 38.000 -0.271 0.000 1.057 171 I HN 0.259 nan 8.210 nan 0.000 0.413 172 Q N 0.417 120.140 119.800 -0.129 0.000 2.170 172 Q HA -0.194 4.135 4.340 -0.018 0.000 0.203 172 Q C 2.049 177.977 176.000 -0.120 0.000 0.976 172 Q CA 1.261 57.008 55.803 -0.094 0.000 0.858 172 Q CB -0.127 28.631 28.738 0.033 0.000 0.907 172 Q HN 0.575 nan 8.270 nan 0.000 0.433 173 E N 0.423 120.560 120.200 -0.105 0.000 2.204 173 E HA -0.116 4.223 4.350 -0.018 0.000 0.194 173 E C 0.856 177.396 176.600 -0.100 0.000 0.989 173 E CA 0.556 56.906 56.400 -0.083 0.000 0.824 173 E CB 0.139 29.793 29.700 -0.078 0.000 0.756 173 E HN 0.185 nan 8.360 nan 0.000 0.477 174 R N -0.004 120.409 120.500 -0.144 0.000 2.702 174 R HA 0.258 4.586 4.340 -0.018 0.000 0.314 174 R C 1.268 177.439 176.300 -0.214 0.000 1.152 174 R CA -0.041 55.975 56.100 -0.140 0.000 1.097 174 R CB 0.578 30.799 30.300 -0.131 0.000 1.343 174 R HN 0.026 nan 8.270 nan 0.000 0.575 175 A N 0.075 122.700 122.820 -0.325 0.000 2.019 175 A HA -0.149 4.160 4.320 -0.018 0.000 0.219 175 A C 0.772 177.989 177.584 -0.611 0.000 1.164 175 A CA 1.265 52.957 52.037 -0.575 0.000 0.644 175 A CB -0.106 18.342 19.000 -0.919 0.000 0.805 175 A HN 0.425 nan 8.150 nan 0.000 0.449 176 Y N -2.314 117.971 120.300 -0.025 0.000 2.610 176 Y HA 0.408 4.946 4.550 -0.021 0.000 0.254 176 Y C 0.575 176.455 175.900 -0.032 0.000 1.110 176 Y CA -0.417 57.669 58.100 -0.024 0.000 1.238 176 Y CB 0.552 39.002 38.460 -0.015 0.000 1.322 176 Y HN 0.216 nan 8.280 nan 0.000 0.547 177 R N 1.198 121.729 120.500 0.052 0.000 2.512 177 R HA 0.239 4.567 4.340 -0.018 0.000 0.291 177 R C -1.689 174.598 176.300 -0.021 0.000 1.097 177 R CA -0.478 55.636 56.100 0.022 0.000 0.940 177 R CB 0.963 31.282 30.300 0.032 0.000 1.198 177 R HN -0.048 nan 8.270 nan 0.000 0.429 178 D N 2.525 122.910 120.400 -0.026 0.000 2.382 178 D HA 0.092 4.721 4.640 -0.018 0.000 0.240 178 D C -0.273 176.007 176.300 -0.034 0.000 1.146 178 D CA 0.542 54.518 54.000 -0.039 0.000 0.897 178 D CB 1.284 42.063 40.800 -0.035 0.000 1.197 178 D HN 0.514 nan 8.370 nan 0.000 0.432 179 E N -0.051 120.124 120.200 -0.040 0.000 2.392 179 E HA 0.328 4.667 4.350 -0.018 0.000 0.279 179 E C -0.812 175.766 176.600 -0.036 0.000 0.964 179 E CA -0.912 55.467 56.400 -0.034 0.000 0.777 179 E CB 1.844 31.524 29.700 -0.033 0.000 1.249 179 E HN 0.205 nan 8.360 nan 0.000 0.449 180 V N 0.904 120.799 119.914 -0.031 0.000 3.032 180 V HA 0.289 4.398 4.120 -0.018 0.000 0.307 180 V C -2.186 173.887 176.094 -0.034 0.000 1.097 180 V CA -1.067 61.213 62.300 -0.034 0.000 1.191 180 V CB -0.227 31.578 31.823 -0.031 0.000 0.964 180 V HN 0.584 nan 8.190 nan 0.000 0.494 181 P HA 0.185 nan 4.420 nan 0.000 0.271 181 P C -0.005 177.287 177.300 -0.014 0.000 1.218 181 P CA -0.030 63.051 63.100 -0.032 0.000 0.780 181 P CB 0.638 32.314 31.700 -0.041 0.000 0.901 182 S N 0.620 116.331 115.700 0.017 0.000 2.584 182 S HA 0.053 4.512 4.470 -0.018 0.000 0.270 182 S C 1.521 176.136 174.600 0.025 0.000 1.346 182 S CA 0.062 58.287 58.200 0.042 0.000 1.018 182 S CB -0.174 63.097 63.200 0.119 0.000 0.899 182 S HN 0.526 nan 8.310 nan 0.000 0.542 183 S N 1.303 117.007 115.700 0.006 0.000 2.419 183 S HA -0.075 4.384 4.470 -0.018 0.000 0.233 183 S C 1.976 176.558 174.600 -0.030 0.000 1.016 183 S CA 0.558 58.747 58.200 -0.018 0.000 0.974 183 S CB -1.152 62.032 63.200 -0.026 0.000 0.786 183 S HN 1.061 nan 8.310 nan 0.000 0.492 184 A N 2.084 124.890 122.820 -0.023 0.000 1.883 184 A HA -0.103 4.206 4.320 -0.018 0.000 0.217 184 A C 2.429 179.976 177.584 -0.061 0.000 1.186 184 A CA 2.232 54.206 52.037 -0.104 0.000 0.624 184 A CB -1.756 17.099 19.000 -0.242 0.000 0.822 184 A HN 0.522 nan 8.150 nan 0.000 0.444 185 T N 0.471 115.091 114.554 0.111 0.000 2.684 185 T HA -0.128 4.211 4.350 -0.018 0.000 0.267 185 T C 1.825 176.502 174.700 -0.037 0.000 1.036 185 T CA 1.502 63.663 62.100 0.101 0.000 1.148 185 T CB -0.333 68.594 68.868 0.097 0.000 0.863 185 T HN 0.327 nan 8.240 nan 0.000 0.436 186 I N 1.265 121.804 120.570 -0.052 0.000 2.127 186 I HA -0.170 3.989 4.170 -0.018 0.000 0.241 186 I C 2.762 178.832 176.117 -0.079 0.000 1.075 186 I CA 1.297 62.543 61.300 -0.090 0.000 1.334 186 I CB -1.610 36.337 38.000 -0.089 0.000 1.040 186 I HN 0.258 nan 8.210 nan 0.000 0.405 187 S N 0.952 116.605 115.700 -0.078 0.000 2.359 187 S HA -0.190 4.269 4.470 -0.018 0.000 0.223 187 S C 2.169 176.708 174.600 -0.102 0.000 1.039 187 S CA 1.541 59.696 58.200 -0.075 0.000 1.042 187 S CB -0.346 62.804 63.200 -0.084 0.000 0.915 187 S HN 0.371 nan 8.310 nan 0.000 0.439 188 L N 0.961 122.043 121.223 -0.235 0.000 2.012 188 L HA -0.137 4.192 4.340 -0.018 0.000 0.210 188 L C 2.716 179.450 176.870 -0.226 0.000 1.073 188 L CA 1.864 56.414 54.840 -0.483 0.000 0.748 188 L CB -0.797 40.585 42.059 -1.128 0.000 0.891 188 L HN 0.400 nan 8.230 nan 0.000 0.431 189 E N 0.255 120.406 120.200 -0.083 0.000 2.049 189 E HA -0.246 4.092 4.350 -0.018 0.000 0.198 189 E C 1.887 178.652 176.600 0.274 0.000 1.007 189 E CA 1.577 58.092 56.400 0.191 0.000 0.809 189 E CB -0.231 29.546 29.700 0.127 0.000 0.749 189 E HN 0.443 nan 8.360 nan 0.000 0.450 190 N N -0.035 118.756 118.700 0.151 0.000 2.453 190 N HA -0.043 4.686 4.740 -0.018 0.000 0.183 190 N C 1.043 176.669 175.510 0.192 0.000 1.041 190 N CA 0.709 53.859 53.050 0.167 0.000 0.900 190 N CB 0.158 38.691 38.487 0.078 0.000 0.961 190 N HN -0.037 nan 8.380 nan 0.000 0.443 191 S N -1.009 114.817 115.700 0.210 0.000 2.539 191 S HA 0.055 4.514 4.470 -0.018 0.000 0.221 191 S C 1.128 175.925 174.600 0.327 0.000 0.987 191 S CA -0.700 57.624 58.200 0.206 0.000 0.929 191 S CB 0.205 63.487 63.200 0.136 0.000 0.832 191 S HN 0.460 nan 8.310 nan 0.000 0.492 192 W N 2.682 124.144 121.300 0.269 0.000 2.355 192 W HA -0.133 4.517 4.660 -0.016 0.000 0.309 192 W C 2.465 179.072 176.519 0.146 0.000 1.206 192 W CA 1.509 59.044 57.345 0.315 0.000 1.284 192 W CB -0.745 28.916 29.460 0.335 0.000 1.145 192 W HN 0.266 nan 8.180 nan 0.000 0.502 193 S N -0.132 115.624 115.700 0.093 0.000 2.353 193 S HA -0.151 4.308 4.470 -0.018 0.000 0.222 193 S C 2.131 176.635 174.600 -0.159 0.000 1.035 193 S CA 2.191 60.297 58.200 -0.157 0.000 1.025 193 S CB -1.301 61.908 63.200 0.016 0.000 0.902 193 S HN 0.407 nan 8.310 nan 0.000 0.440 194 G N 1.458 110.230 108.800 -0.046 0.000 2.469 194 G HA2 -0.177 3.772 3.960 -0.018 0.000 0.219 194 G HA3 -0.177 3.772 3.960 -0.018 0.000 0.219 194 G C 1.445 176.252 174.900 -0.154 0.000 1.150 194 G CA 1.082 46.136 45.100 -0.077 0.000 0.763 194 G HN 0.520 nan 8.290 nan 0.000 0.561 195 L N 0.489 121.658 121.223 -0.090 0.000 2.056 195 L HA -0.066 4.263 4.340 -0.018 0.000 0.207 195 L C 3.219 179.952 176.870 -0.229 0.000 1.078 195 L CA 1.150 55.921 54.840 -0.115 0.000 0.749 195 L CB -0.359 41.768 42.059 0.113 0.000 0.901 195 L HN 0.177 nan 8.230 nan 0.000 0.433 196 S N -0.424 115.092 115.700 -0.307 0.000 2.370 196 S HA -0.236 4.223 4.470 -0.018 0.000 0.226 196 S C 1.993 176.416 174.600 -0.294 0.000 1.033 196 S CA 1.437 59.413 58.200 -0.374 0.000 1.011 196 S CB -0.160 62.638 63.200 -0.670 0.000 0.852 196 S HN 0.311 nan 8.310 nan 0.000 0.457 197 K N 0.620 120.848 120.400 -0.287 0.000 2.057 197 K HA -0.088 4.221 4.320 -0.018 0.000 0.206 197 K C 2.065 178.497 176.600 -0.279 0.000 1.050 197 K CA 1.032 57.176 56.287 -0.238 0.000 0.935 197 K CB -0.053 32.330 32.500 -0.196 0.000 0.715 197 K HN 0.195 nan 8.250 nan 0.000 0.439 198 Q N 0.465 119.992 119.800 -0.454 0.000 2.172 198 Q HA -0.062 4.266 4.340 -0.018 0.000 0.200 198 Q C 2.110 177.710 176.000 -0.668 0.000 0.964 198 Q CA 0.970 56.318 55.803 -0.759 0.000 0.855 198 Q CB -0.046 27.799 28.738 -1.489 0.000 0.918 198 Q HN 0.441 nan 8.270 nan 0.000 0.444 199 I N 0.460 120.778 120.570 -0.421 0.000 2.286 199 I HA -0.279 3.880 4.170 -0.018 0.000 0.245 199 I C 2.313 178.456 176.117 0.044 0.000 1.104 199 I CA 1.034 62.286 61.300 -0.081 0.000 1.397 199 I CB -0.129 37.873 38.000 0.003 0.000 1.072 199 I HN 0.205 nan 8.210 nan 0.000 0.417 200 Q N 0.448 120.223 119.800 -0.042 0.000 2.119 200 Q HA -0.131 4.198 4.340 -0.018 0.000 0.201 200 Q C 2.312 178.319 176.000 0.011 0.000 0.972 200 Q CA 1.277 57.077 55.803 -0.005 0.000 0.847 200 Q CB -0.034 28.665 28.738 -0.064 0.000 0.903 200 Q HN 0.512 nan 8.270 nan 0.000 0.433 201 L N -0.150 121.051 121.223 -0.037 0.000 2.291 201 L HA -0.074 4.255 4.340 -0.018 0.000 0.214 201 L C 2.246 179.149 176.870 0.055 0.000 1.120 201 L CA 0.516 55.349 54.840 -0.011 0.000 0.799 201 L CB -0.404 41.624 42.059 -0.052 0.000 0.925 201 L HN 0.190 nan 8.230 nan 0.000 0.446 202 A N -0.463 122.421 122.820 0.106 0.000 2.121 202 A HA -0.178 4.131 4.320 -0.018 0.000 0.218 202 A C 2.177 179.919 177.584 0.264 0.000 1.154 202 A CA 0.901 53.049 52.037 0.185 0.000 0.679 202 A CB -0.262 18.851 19.000 0.188 0.000 0.795 202 A HN 0.458 nan 8.150 nan 0.000 0.458 203 Q N -0.759 119.195 119.800 0.255 0.000 2.135 203 Q HA -0.113 4.216 4.340 -0.018 0.000 0.204 203 Q C 1.637 177.694 176.000 0.095 0.000 0.981 203 Q CA 1.271 57.174 55.803 0.167 0.000 0.856 203 Q CB -0.246 28.510 28.738 0.031 0.000 0.902 203 Q HN 0.632 nan 8.270 nan 0.000 0.425 204 G N -0.140 108.704 108.800 0.074 0.000 3.605 204 G HA2 0.042 3.991 3.960 -0.018 0.000 0.277 204 G HA3 0.042 3.991 3.960 -0.018 0.000 0.277 204 G C 0.145 175.079 174.900 0.057 0.000 1.093 204 G CA -0.379 44.752 45.100 0.050 0.000 0.821 204 G HN 0.199 nan 8.290 nan 0.000 0.532 205 N N 0.825 119.574 118.700 0.082 0.000 2.377 205 N HA 0.010 4.739 4.740 -0.018 0.000 0.259 205 N C 0.049 175.606 175.510 0.079 0.000 1.332 205 N CA -0.347 52.744 53.050 0.070 0.000 0.877 205 N CB -0.045 38.483 38.487 0.069 0.000 1.299 205 N HN -0.024 nan 8.380 nan 0.000 0.501 206 N N 0.700 119.456 118.700 0.094 0.000 2.754 206 N HA -0.178 4.551 4.740 -0.018 0.000 0.248 206 N C 0.739 176.306 175.510 0.095 0.000 1.093 206 N CA 1.346 54.451 53.050 0.092 0.000 0.699 206 N CB -1.571 36.948 38.487 0.053 0.000 1.016 206 N HN 0.690 nan 8.380 nan 0.000 0.552 207 G N -2.429 106.453 108.800 0.138 0.000 2.162 207 G HA2 -0.335 3.614 3.960 -0.018 0.000 0.260 207 G HA3 -0.335 3.614 3.960 -0.018 0.000 0.260 207 G C 0.068 174.960 174.900 -0.015 0.000 0.976 207 G CA 0.451 45.557 45.100 0.010 0.000 0.655 207 G HN 0.482 nan 8.290 nan 0.000 0.533 208 V N 2.017 121.962 119.914 0.051 0.000 2.439 208 V HA 0.571 4.680 4.120 -0.018 0.000 0.282 208 V C 0.702 176.922 176.094 0.210 0.000 1.039 208 V CA -1.087 61.246 62.300 0.056 0.000 0.913 208 V CB 0.986 32.830 31.823 0.035 0.000 0.983 208 V HN 0.164 nan 8.190 nan 0.000 0.460 209 F N 4.970 124.894 119.950 -0.043 0.000 2.578 209 F HA 0.254 4.770 4.527 -0.019 0.000 0.376 209 F C 1.745 177.535 175.800 -0.018 0.000 1.085 209 F CA -0.367 57.614 58.000 -0.031 0.000 1.260 209 F CB 0.264 39.245 39.000 -0.033 0.000 1.095 209 F HN 0.514 nan 8.300 nan 0.000 0.573 210 R N 1.180 121.756 120.500 0.128 0.000 2.081 210 R HA -0.062 4.267 4.340 -0.018 0.000 0.235 210 R C 0.329 176.671 176.300 0.070 0.000 1.131 210 R CA 1.112 57.253 56.100 0.068 0.000 0.960 210 R CB -0.549 29.763 30.300 0.020 0.000 0.856 210 R HN 0.467 nan 8.270 nan 0.000 0.436 211 T N 2.996 117.591 114.554 0.068 0.000 2.812 211 T HA 0.350 4.689 4.350 -0.018 0.000 0.282 211 T C -2.637 172.158 174.700 0.160 0.000 0.990 211 T CA -1.596 60.548 62.100 0.074 0.000 0.960 211 T CB 2.593 71.474 68.868 0.022 0.000 0.948 211 T HN -0.086 nan 8.240 nan 0.000 0.438 212 P HA 0.246 nan 4.420 nan 0.000 0.268 212 P C -0.501 176.914 177.300 0.191 0.000 1.205 212 P CA -0.252 62.977 63.100 0.215 0.000 0.771 212 P CB 0.300 32.056 31.700 0.093 0.000 0.858 213 T N 2.194 116.905 114.554 0.261 0.000 2.767 213 T HA 0.298 4.637 4.350 -0.018 0.000 0.284 213 T C -0.030 174.731 174.700 0.101 0.000 0.973 213 T CA -0.426 61.775 62.100 0.168 0.000 0.996 213 T CB 0.491 69.490 68.868 0.219 0.000 0.927 213 T HN 0.010 nan 8.240 nan 0.000 0.456 214 V N 5.914 125.863 119.914 0.059 0.000 2.406 214 V HA 0.397 4.506 4.120 -0.018 0.000 0.272 214 V C 0.113 176.216 176.094 0.015 0.000 1.043 214 V CA -0.463 61.853 62.300 0.027 0.000 0.915 214 V CB 0.338 32.171 31.823 0.017 0.000 0.988 214 V HN 0.695 nan 8.190 nan 0.000 0.466 215 L N 4.713 125.933 121.223 -0.005 0.000 2.303 215 L HA 0.679 5.008 4.340 -0.018 0.000 0.266 215 L C -0.525 176.315 176.870 -0.050 0.000 1.011 215 L CA -1.111 53.709 54.840 -0.033 0.000 0.818 215 L CB 2.261 44.289 42.059 -0.051 0.000 1.326 215 L HN 0.274 nan 8.230 nan 0.000 0.435 216 V N 0.572 120.444 119.914 -0.070 0.000 2.439 216 V HA 0.185 4.294 4.120 -0.018 0.000 0.282 216 V C -0.378 175.645 176.094 -0.118 0.000 1.039 216 V CA -0.701 61.554 62.300 -0.076 0.000 0.913 216 V CB 1.416 33.201 31.823 -0.063 0.000 0.983 216 V HN 0.818 nan 8.190 nan 0.000 0.460 217 D N 3.182 123.518 120.400 -0.107 0.000 2.451 217 D HA 0.211 4.840 4.640 -0.018 0.000 0.259 217 D C 1.167 177.392 176.300 -0.126 0.000 1.201 217 D CA -0.394 53.521 54.000 -0.142 0.000 1.028 217 D CB 0.910 41.648 40.800 -0.104 0.000 1.095 217 D HN 0.280 nan 8.370 nan 0.000 0.539 218 S N -0.431 115.188 115.700 -0.135 0.000 2.374 218 S HA -0.233 4.226 4.470 -0.018 0.000 0.227 218 S C 1.505 176.105 174.600 0.001 0.000 1.037 218 S CA 1.655 59.831 58.200 -0.039 0.000 1.024 218 S CB -0.421 62.793 63.200 0.023 0.000 0.861 218 S HN 0.595 nan 8.310 nan 0.000 0.456 219 K N 1.246 121.638 120.400 -0.015 0.000 2.515 219 K HA 0.053 4.362 4.320 -0.018 0.000 0.196 219 K C 1.130 177.723 176.600 -0.011 0.000 1.038 219 K CA 0.831 57.114 56.287 -0.007 0.000 0.967 219 K CB -0.712 31.781 32.500 -0.011 0.000 0.780 219 K HN 0.441 nan 8.250 nan 0.000 0.483 220 G N -0.175 108.612 108.800 -0.022 0.000 2.141 220 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.231 220 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.231 220 G C -0.542 174.342 174.900 -0.027 0.000 0.984 220 G CA -0.059 45.028 45.100 -0.022 0.000 0.660 220 G HN 0.318 nan 8.290 nan 0.000 0.525 221 N N 0.504 119.184 118.700 -0.032 0.000 2.455 221 N HA 0.340 5.069 4.740 -0.018 0.000 0.280 221 N C 0.356 175.843 175.510 -0.038 0.000 1.055 221 N CA -0.487 52.545 53.050 -0.031 0.000 0.961 221 N CB 1.250 39.720 38.487 -0.029 0.000 1.121 221 N HN 0.474 nan 8.380 nan 0.000 0.476 222 R N 2.126 122.607 120.500 -0.030 0.000 2.389 222 R HA 0.313 4.641 4.340 -0.018 0.000 0.295 222 R C -1.088 175.194 176.300 -0.030 0.000 1.075 222 R CA -0.062 56.020 56.100 -0.030 0.000 1.005 222 R CB 0.402 30.689 30.300 -0.021 0.000 0.987 222 R HN 0.297 nan 8.270 nan 0.000 0.452 223 V N 4.128 124.022 119.914 -0.033 0.000 2.925 223 V HA 0.272 4.381 4.120 -0.018 0.000 0.311 223 V C -1.138 174.940 176.094 -0.026 0.000 1.104 223 V CA -0.739 61.541 62.300 -0.034 0.000 0.954 223 V CB 2.606 34.402 31.823 -0.046 0.000 1.022 223 V HN 0.859 nan 8.190 nan 0.000 0.427 224 Q N 4.835 124.618 119.800 -0.028 0.000 2.257 224 Q HA 0.515 4.844 4.340 -0.018 0.000 0.255 224 Q C -1.100 174.870 176.000 -0.051 0.000 0.920 224 Q CA -0.674 55.116 55.803 -0.022 0.000 0.927 224 Q CB 2.042 30.767 28.738 -0.020 0.000 1.229 224 Q HN 0.506 nan 8.270 nan 0.000 0.433 225 I N 2.578 123.124 120.570 -0.040 0.000 2.336 225 I HA 0.142 4.301 4.170 -0.018 0.000 0.292 225 I C 1.164 177.099 176.117 -0.304 0.000 0.991 225 I CA -0.062 61.150 61.300 -0.147 0.000 1.227 225 I CB 1.104 39.087 38.000 -0.029 0.000 1.366 225 I HN 0.731 nan 8.210 nan 0.000 0.466 226 T N 1.397 115.638 114.554 -0.523 0.000 3.016 226 T HA 0.236 4.575 4.350 -0.018 0.000 0.271 226 T C 0.175 174.428 174.700 -0.745 0.000 0.968 226 T CA -0.263 61.545 62.100 -0.486 0.000 0.891 226 T CB -0.013 68.734 68.868 -0.203 0.000 1.149 226 T HN 0.665 nan 8.240 nan 0.000 0.524 227 N N -0.437 117.656 118.700 -1.011 0.000 3.046 227 N HA 0.312 5.041 4.740 -0.018 0.000 0.243 227 N C 0.442 175.598 175.510 -0.590 0.000 1.452 227 N CA -0.432 52.206 53.050 -0.687 0.000 0.882 227 N CB 1.171 39.474 38.487 -0.307 0.000 1.425 227 N HN 0.082 nan 8.380 nan 0.000 0.517 228 V N -2.926 116.775 119.914 -0.354 0.000 3.444 228 V HA -0.007 4.102 4.120 -0.018 0.000 0.271 228 V C 1.474 177.437 176.094 -0.218 0.000 1.188 228 V CA 1.663 63.778 62.300 -0.309 0.000 1.168 228 V CB -1.714 29.723 31.823 -0.643 0.000 0.810 228 V HN 0.915 nan 8.190 nan 0.000 0.500 229 T N -3.132 111.305 114.554 -0.195 0.000 3.088 229 T HA 0.094 4.433 4.350 -0.018 0.000 0.259 229 T C 1.055 175.692 174.700 -0.104 0.000 1.122 229 T CA 0.694 62.721 62.100 -0.121 0.000 1.095 229 T CB -0.384 68.422 68.868 -0.104 0.000 0.930 229 T HN 0.444 nan 8.240 nan 0.000 0.508 230 S N 2.214 117.831 115.700 -0.138 0.000 2.568 230 S HA 0.164 4.623 4.470 -0.018 0.000 0.282 230 S C 1.305 175.880 174.600 -0.043 0.000 1.338 230 S CA -0.645 57.495 58.200 -0.100 0.000 1.045 230 S CB 0.514 63.635 63.200 -0.131 0.000 0.873 230 S HN 0.376 nan 8.310 nan 0.000 0.516 231 N N 1.598 120.282 118.700 -0.027 0.000 2.205 231 N HA -0.116 4.613 4.740 -0.018 0.000 0.186 231 N C 1.755 177.284 175.510 0.032 0.000 1.015 231 N CA 0.848 53.899 53.050 0.003 0.000 0.862 231 N CB -0.481 38.005 38.487 -0.002 0.000 0.986 231 N HN 0.394 nan 8.380 nan 0.000 0.429 232 V N 0.650 120.583 119.914 0.031 0.000 2.282 232 V HA -0.208 3.901 4.120 -0.018 0.000 0.249 232 V C 2.452 178.625 176.094 0.132 0.000 1.057 232 V CA 1.453 63.807 62.300 0.091 0.000 1.032 232 V CB -0.785 31.096 31.823 0.097 0.000 0.645 232 V HN 0.063 nan 8.190 nan 0.000 0.447 233 V N 0.999 120.970 119.914 0.094 0.000 2.379 233 V HA -0.186 3.923 4.120 -0.018 0.000 0.245 233 V C 2.772 178.909 176.094 0.072 0.000 1.044 233 V CA 2.323 64.679 62.300 0.092 0.000 1.036 233 V CB -1.144 30.709 31.823 0.049 0.000 0.664 233 V HN 0.796 nan 8.190 nan 0.000 0.453 234 T N -1.571 113.011 114.554 0.046 0.000 2.942 234 T HA -0.069 4.270 4.350 -0.018 0.000 0.265 234 T C 1.691 176.424 174.700 0.056 0.000 1.062 234 T CA 1.523 63.650 62.100 0.045 0.000 1.139 234 T CB -0.106 68.777 68.868 0.025 0.000 0.883 234 T HN 0.549 nan 8.240 nan 0.000 0.468 235 S N 0.448 116.187 115.700 0.065 0.000 2.741 235 S HA 0.216 4.675 4.470 -0.018 0.000 0.245 235 S C 1.836 176.496 174.600 0.101 0.000 1.083 235 S CA -0.214 58.029 58.200 0.072 0.000 0.873 235 S CB -0.373 62.866 63.200 0.064 0.000 0.814 235 S HN 0.319 nan 8.310 nan 0.000 0.476 236 N N 1.981 120.762 118.700 0.135 0.000 2.124 236 N HA 0.162 4.891 4.740 -0.018 0.000 0.188 236 N C 0.527 176.186 175.510 0.248 0.000 1.045 236 N CA 0.458 53.636 53.050 0.213 0.000 0.846 236 N CB -0.459 38.177 38.487 0.249 0.000 1.020 236 N HN 0.434 nan 8.380 nan 0.000 0.432 237 I N 1.786 122.503 120.570 0.246 0.000 2.683 237 I HA -0.089 4.070 4.170 -0.018 0.000 0.286 237 I C 0.703 176.825 176.117 0.009 0.000 1.175 237 I CA 0.204 61.558 61.300 0.091 0.000 1.429 237 I CB 0.613 38.691 38.000 0.130 0.000 1.371 237 I HN 0.254 nan 8.210 nan 0.000 0.569 238 Q N 7.100 126.850 119.800 -0.084 0.000 2.246 238 Q HA 0.400 4.729 4.340 -0.018 0.000 0.222 238 Q C -0.892 175.067 176.000 -0.069 0.000 0.851 238 Q CA 0.274 56.038 55.803 -0.066 0.000 0.945 238 Q CB 1.046 29.734 28.738 -0.083 0.000 1.122 238 Q HN 0.575 nan 8.270 nan 0.000 0.508 239 L N 0.808 122.019 121.223 -0.021 0.000 2.513 239 L HA 0.466 4.795 4.340 -0.018 0.000 0.261 239 L C -1.237 175.748 176.870 0.193 0.000 0.945 239 L CA -0.476 54.400 54.840 0.060 0.000 0.848 239 L CB 2.249 44.360 42.059 0.087 0.000 1.334 239 L HN -0.126 nan 8.230 nan 0.000 0.407 240 L N 3.489 124.736 121.223 0.041 0.000 2.325 240 L HA 0.451 4.780 4.340 -0.018 0.000 0.281 240 L C -0.486 176.244 176.870 -0.233 0.000 1.004 240 L CA -0.780 53.969 54.840 -0.151 0.000 0.823 240 L CB 1.934 43.912 42.059 -0.136 0.000 1.236 240 L HN 0.364 nan 8.230 nan 0.000 0.415 241 L N 4.410 125.231 121.223 -0.670 0.000 2.477 241 L HA 0.098 4.427 4.340 -0.018 0.000 0.272 241 L C 0.665 177.323 176.870 -0.354 0.000 1.157 241 L CA 0.613 55.094 54.840 -0.599 0.000 0.889 241 L CB 0.014 41.459 42.059 -1.023 0.000 1.158 241 L HN 0.562 nan 8.230 nan 0.000 0.473 242 N N 2.375 120.950 118.700 -0.210 0.000 2.357 242 N HA -0.116 4.613 4.740 -0.018 0.000 0.257 242 N C 1.115 176.534 175.510 -0.150 0.000 1.250 242 N CA 0.842 53.805 53.050 -0.146 0.000 0.862 242 N CB 1.061 39.487 38.487 -0.102 0.000 1.066 242 N HN 0.837 nan 8.380 nan 0.000 0.468 243 T N 1.245 115.721 114.554 -0.130 0.000 2.929 243 T HA -0.084 4.255 4.350 -0.018 0.000 0.271 243 T C 1.437 176.087 174.700 -0.084 0.000 1.085 243 T CA 0.909 62.941 62.100 -0.113 0.000 1.125 243 T CB 0.043 68.853 68.868 -0.096 0.000 0.874 243 T HN 0.473 nan 8.240 nan 0.000 0.494 244 K N 1.407 121.762 120.400 -0.074 0.000 2.281 244 K HA -0.024 4.285 4.320 -0.018 0.000 0.203 244 K C 1.051 177.617 176.600 -0.056 0.000 1.046 244 K CA 0.922 57.174 56.287 -0.058 0.000 0.938 244 K CB -0.188 32.281 32.500 -0.052 0.000 0.737 244 K HN 0.464 nan 8.250 nan 0.000 0.458 245 N N 0.399 119.056 118.700 -0.072 0.000 2.251 245 N HA 0.169 4.898 4.740 -0.018 0.000 0.217 245 N C 0.297 175.777 175.510 -0.051 0.000 1.124 245 N CA 0.238 53.252 53.050 -0.061 0.000 0.843 245 N CB 0.584 39.022 38.487 -0.083 0.000 1.024 245 N HN 0.147 nan 8.380 nan 0.000 0.501 246 I N 0.000 120.535 120.570 -0.058 0.000 2.984 246 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 246 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 246 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494