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 2pmn_1_X DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMKDIL SNYSNLIYLN KYVKEKDKYI NDYRIIRTLN QGKFNKIILC DATA SEQUENCE EKDNKFYALK KYEKSLLEKK RDFTKSNNDK ISIKSKYDDF KNELQIITDI DATA SEQUENCE KNEYCLTCEG IITNYDEVYI IYEYMENDSI LKFDEYFFVL DKNYTCFIPI DATA SEQUENCE QVIKCIIKSV LNSFSYIHNE KNICHRDVKP SNILMDKNGR VKLSDFGESE DATA SEQUENCE YMVDKKIKGS RGTYEFMPPE FFSNESSYNG AKVDIWSLGI CLYVMFYNVV DATA SEQUENCE PFSLKISLVE LFNNIRTKNI EYPLDRNHFL YPLTXXXXXX XXNFLSNEDI DATA SEQUENCE DFLKLFLRKN PAERITSEDA LKHEWLADTN IEDLREFSKE LYKKRKKL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 -4 G C 0.000 174.875 174.900 -0.041 0.000 0.946 -4 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 -3 P HA 0.559 nan 4.420 nan 0.000 0.267 -3 P C -0.763 176.502 177.300 -0.058 0.000 1.205 -3 P CA 0.025 63.097 63.100 -0.046 0.000 0.765 -3 P CB 0.773 32.451 31.700 -0.037 0.000 0.828 -2 L N 1.451 122.630 121.223 -0.074 0.000 2.334 -2 L HA 0.550 4.883 4.340 -0.012 0.000 0.273 -2 L C 1.334 178.147 176.870 -0.094 0.000 1.013 -2 L CA -0.710 54.075 54.840 -0.091 0.000 0.816 -2 L CB 1.701 43.689 42.059 -0.118 0.000 1.278 -2 L HN 0.553 nan 8.230 nan 0.000 0.431 -1 G N 0.801 109.548 108.800 -0.089 0.000 2.447 -1 G HA2 0.182 4.135 3.960 -0.012 0.000 0.269 -1 G HA3 0.182 4.135 3.960 -0.012 0.000 0.269 -1 G C 0.178 175.026 174.900 -0.088 0.000 1.455 -1 G CA -0.090 44.963 45.100 -0.078 0.000 1.061 -1 G HN 0.675 nan 8.290 nan 0.000 0.545 0 S N -1.230 114.427 115.700 -0.071 0.000 2.608 0 S HA 0.132 4.595 4.470 -0.012 0.000 0.261 0 S C 1.599 176.154 174.600 -0.075 0.000 1.314 0 S CA -0.082 58.086 58.200 -0.053 0.000 0.992 0 S CB 1.009 64.171 63.200 -0.064 0.000 0.935 0 S HN 0.526 nan 8.310 nan 0.000 0.564 1 M N 0.645 120.238 119.600 -0.011 0.000 2.149 1 M HA -0.158 4.315 4.480 -0.012 0.000 0.261 1 M C 2.233 178.538 176.300 0.008 0.000 1.064 1 M CA 1.778 57.089 55.300 0.018 0.000 1.102 1 M CB -0.430 32.308 32.600 0.231 0.000 1.369 1 M HN 0.924 nan 8.290 nan 0.000 0.408 2 K N 0.048 120.352 120.400 -0.160 0.000 2.057 2 K HA -0.202 4.111 4.320 -0.012 0.000 0.207 2 K C 1.316 177.853 176.600 -0.105 0.000 1.049 2 K CA 1.861 57.968 56.287 -0.300 0.000 0.931 2 K CB -0.156 31.931 32.500 -0.689 0.000 0.714 2 K HN 0.353 nan 8.250 nan 0.000 0.440 3 D N 0.915 121.253 120.400 -0.104 0.000 2.123 3 D HA -0.169 4.464 4.640 -0.012 0.000 0.196 3 D C 1.996 178.266 176.300 -0.049 0.000 0.992 3 D CA 1.270 55.230 54.000 -0.068 0.000 0.833 3 D CB -0.181 40.575 40.800 -0.073 0.000 0.954 3 D HN 0.320 nan 8.370 nan 0.000 0.455 4 I N 0.540 121.071 120.570 -0.065 0.000 2.202 4 I HA -0.215 3.948 4.170 -0.012 0.000 0.242 4 I C 2.220 178.318 176.117 -0.032 0.000 1.091 4 I CA 0.811 62.066 61.300 -0.075 0.000 1.368 4 I CB -0.184 37.729 38.000 -0.145 0.000 1.058 4 I HN -0.065 nan 8.210 nan 0.000 0.410 5 L N 0.606 121.836 121.223 0.013 0.000 2.552 5 L HA -0.032 4.301 4.340 -0.012 0.000 0.227 5 L C 2.546 179.488 176.870 0.120 0.000 1.146 5 L CA 0.551 55.437 54.840 0.077 0.000 0.858 5 L CB -0.565 41.569 42.059 0.127 0.000 0.969 5 L HN 0.332 nan 8.230 nan 0.000 0.451 6 S N -0.671 115.072 115.700 0.072 0.000 2.465 6 S HA -0.163 4.300 4.470 -0.012 0.000 0.241 6 S C 1.515 176.150 174.600 0.058 0.000 1.000 6 S CA 1.159 59.393 58.200 0.058 0.000 0.964 6 S CB -0.238 62.972 63.200 0.015 0.000 0.763 6 S HN 0.474 nan 8.310 nan 0.000 0.512 7 N N -0.420 118.322 118.700 0.071 0.000 2.187 7 N HA 0.200 4.933 4.740 -0.012 0.000 0.212 7 N C -1.067 174.507 175.510 0.108 0.000 1.152 7 N CA -0.204 52.885 53.050 0.066 0.000 0.872 7 N CB 0.271 38.783 38.487 0.041 0.000 1.025 7 N HN 0.473 nan 8.380 nan 0.000 0.514 8 Y N 1.221 121.520 120.300 -0.001 0.000 2.359 8 Y HA 0.132 4.674 4.550 -0.012 0.000 0.334 8 Y C 1.294 177.196 175.900 0.003 0.000 1.058 8 Y CA 0.239 58.338 58.100 -0.001 0.000 1.244 8 Y CB 0.900 39.355 38.460 -0.008 0.000 1.187 8 Y HN -0.158 nan 8.280 nan 0.000 0.510 9 S N 3.970 119.380 115.700 -0.484 0.000 2.575 9 S HA 0.035 4.498 4.470 -0.012 0.000 0.215 9 S C 0.809 175.208 174.600 -0.336 0.000 0.966 9 S CA 0.064 58.081 58.200 -0.305 0.000 0.911 9 S CB -0.326 62.746 63.200 -0.214 0.000 0.780 9 S HN 0.799 nan 8.310 nan 0.000 0.514 10 N N 1.137 119.495 118.700 -0.571 0.000 2.517 10 N HA 0.217 4.950 4.740 -0.012 0.000 0.285 10 N C -0.767 174.783 175.510 0.065 0.000 1.528 10 N CA -0.025 52.880 53.050 -0.242 0.000 0.892 10 N CB 0.365 38.707 38.487 -0.242 0.000 1.356 10 N HN 0.252 nan 8.380 nan 0.000 0.495 11 L N 2.005 123.302 121.223 0.123 0.000 2.367 11 L HA 0.389 4.722 4.340 -0.012 0.000 0.275 11 L C -0.410 176.474 176.870 0.022 0.000 1.129 11 L CA 0.161 55.088 54.840 0.144 0.000 0.839 11 L CB 0.800 42.905 42.059 0.075 0.000 1.133 11 L HN 0.166 nan 8.230 nan 0.000 0.453 12 I N 3.975 124.555 120.570 0.017 0.000 2.474 12 I HA 0.211 4.374 4.170 -0.012 0.000 0.294 12 I C -0.823 175.287 176.117 -0.012 0.000 1.005 12 I CA -0.701 60.629 61.300 0.050 0.000 1.113 12 I CB 1.605 39.672 38.000 0.113 0.000 1.289 12 I HN 0.362 nan 8.210 nan 0.000 0.436 13 Y N 5.576 125.882 120.300 0.010 0.000 2.544 13 Y HA 0.093 4.636 4.550 -0.011 0.000 0.330 13 Y C 0.619 176.529 175.900 0.018 0.000 1.136 13 Y CA -0.099 57.998 58.100 -0.005 0.000 1.417 13 Y CB 0.339 38.803 38.460 0.006 0.000 1.229 13 Y HN 0.363 nan 8.280 nan 0.000 0.532 14 L N 4.190 125.502 121.223 0.149 0.000 2.578 14 L HA -0.132 4.201 4.340 -0.012 0.000 0.279 14 L C -0.153 176.789 176.870 0.120 0.000 1.227 14 L CA 0.716 55.623 54.840 0.112 0.000 0.900 14 L CB 0.135 42.259 42.059 0.108 0.000 1.144 14 L HN 0.768 nan 8.230 nan 0.000 0.496 15 N N 4.252 123.013 118.700 0.102 0.000 2.581 15 N HA 0.262 4.995 4.740 -0.012 0.000 0.279 15 N C -1.422 174.181 175.510 0.156 0.000 1.124 15 N CA -0.577 52.554 53.050 0.134 0.000 0.833 15 N CB 1.003 39.579 38.487 0.148 0.000 1.338 15 N HN 0.386 nan 8.380 nan 0.000 0.533 16 K N 2.495 122.962 120.400 0.111 0.000 2.156 16 K HA 0.430 4.743 4.320 -0.012 0.000 0.271 16 K C -1.013 175.695 176.600 0.180 0.000 0.995 16 K CA -0.634 55.690 56.287 0.061 0.000 0.890 16 K CB 1.182 33.686 32.500 0.005 0.000 1.073 16 K HN 0.593 nan 8.250 nan 0.000 0.454 17 Y N -2.343 117.986 120.300 0.049 0.000 2.670 17 Y HA 0.617 5.160 4.550 -0.012 0.000 0.334 17 Y C -1.412 174.551 175.900 0.105 0.000 1.185 17 Y CA -1.393 56.731 58.100 0.040 0.000 1.053 17 Y CB 0.932 39.381 38.460 -0.018 0.000 1.298 17 Y HN 0.139 nan 8.280 nan 0.000 0.459 18 V N 2.124 122.173 119.914 0.225 0.000 2.487 18 V HA 0.464 4.577 4.120 -0.012 0.000 0.298 18 V C -0.856 175.379 176.094 0.235 0.000 1.028 18 V CA -0.935 61.474 62.300 0.182 0.000 0.860 18 V CB 1.653 33.542 31.823 0.109 0.000 0.991 18 V HN 0.727 nan 8.190 nan 0.000 0.427 19 K N 4.675 125.240 120.400 0.275 0.000 2.521 19 K HA 0.477 4.790 4.320 -0.012 0.000 0.248 19 K C 0.138 176.861 176.600 0.204 0.000 0.978 19 K CA -0.234 56.169 56.287 0.194 0.000 0.947 19 K CB 0.595 33.129 32.500 0.057 0.000 1.165 19 K HN 0.840 nan 8.250 nan 0.000 0.445 20 E N 1.510 121.784 120.200 0.124 0.000 2.954 20 E HA -0.269 4.074 4.350 -0.012 0.000 0.337 20 E C -0.275 176.375 176.600 0.083 0.000 1.417 20 E CA 1.164 57.620 56.400 0.093 0.000 1.411 20 E CB -0.675 29.081 29.700 0.093 0.000 1.796 20 E HN 0.486 nan 8.360 nan 0.000 0.539 21 K N 2.160 122.604 120.400 0.072 0.000 2.500 21 K HA 0.199 4.512 4.320 -0.012 0.000 0.206 21 K C -0.740 175.872 176.600 0.020 0.000 1.034 21 K CA 0.244 56.554 56.287 0.039 0.000 1.179 21 K CB 0.363 32.878 32.500 0.024 0.000 0.884 21 K HN 0.149 nan 8.250 nan 0.000 0.493 22 D N 0.202 120.632 120.400 0.050 0.000 2.738 22 D HA 0.221 4.854 4.640 -0.012 0.000 0.237 22 D C -0.711 175.567 176.300 -0.036 0.000 1.123 22 D CA -0.564 53.407 54.000 -0.049 0.000 0.856 22 D CB 1.926 42.659 40.800 -0.112 0.000 1.552 22 D HN -0.149 nan 8.370 nan 0.000 0.480 23 K N 1.471 121.758 120.400 -0.187 0.000 2.206 23 K HA 0.438 4.751 4.320 -0.012 0.000 0.264 23 K C -1.094 175.301 176.600 -0.341 0.000 0.967 23 K CA -0.595 55.604 56.287 -0.148 0.000 0.844 23 K CB 1.354 33.789 32.500 -0.108 0.000 1.099 23 K HN 0.295 nan 8.250 nan 0.000 0.441 24 Y N 1.581 121.631 120.300 -0.416 0.000 2.468 24 Y HA 0.449 4.992 4.550 -0.012 0.000 0.342 24 Y C 0.066 175.699 175.900 -0.445 0.000 1.021 24 Y CA -1.010 56.772 58.100 -0.530 0.000 1.079 24 Y CB 1.372 39.192 38.460 -1.065 0.000 1.226 24 Y HN 0.332 nan 8.280 nan 0.000 0.460 25 I N 2.722 123.232 120.570 -0.099 0.000 2.502 25 I HA 0.272 4.435 4.170 -0.012 0.000 0.276 25 I C -0.833 175.364 176.117 0.133 0.000 1.057 25 I CA -0.766 60.475 61.300 -0.098 0.000 1.163 25 I CB 0.316 38.148 38.000 -0.280 0.000 1.288 25 I HN 0.684 nan 8.210 nan 0.000 0.479 26 N N 4.491 123.304 118.700 0.189 0.000 2.727 26 N HA -0.219 4.514 4.740 -0.012 0.000 0.251 26 N C -0.176 175.420 175.510 0.144 0.000 1.040 26 N CA 0.997 54.195 53.050 0.246 0.000 0.712 26 N CB -1.013 37.610 38.487 0.226 0.000 0.912 26 N HN 0.758 nan 8.380 nan 0.000 0.545 27 D N -4.121 116.428 120.400 0.248 0.000 2.792 27 D HA -0.250 4.383 4.640 -0.012 0.000 0.192 27 D C -0.506 175.802 176.300 0.014 0.000 1.007 27 D CA 1.319 55.390 54.000 0.119 0.000 1.020 27 D CB -1.312 39.436 40.800 -0.086 0.000 1.089 27 D HN 0.641 nan 8.370 nan 0.000 0.438 28 Y N 1.204 121.575 120.300 0.119 0.000 2.452 28 Y HA 0.268 4.811 4.550 -0.011 0.000 0.348 28 Y C 1.388 177.266 175.900 -0.036 0.000 0.985 28 Y CA -0.388 57.736 58.100 0.039 0.000 1.214 28 Y CB 0.575 39.009 38.460 -0.043 0.000 1.136 28 Y HN -0.161 nan 8.280 nan 0.000 0.523 29 R N 4.181 124.678 120.500 -0.005 0.000 2.298 29 R HA 0.324 4.657 4.340 -0.012 0.000 0.310 29 R C -0.675 175.470 176.300 -0.259 0.000 1.068 29 R CA -0.414 55.417 56.100 -0.449 0.000 0.957 29 R CB 0.337 30.309 30.300 -0.547 0.000 1.003 29 R HN 0.729 nan 8.270 nan 0.000 0.454 30 I N 6.916 127.301 120.570 -0.309 0.000 2.494 30 I HA -0.055 4.108 4.170 -0.012 0.000 0.289 30 I C 1.199 177.205 176.117 -0.185 0.000 1.106 30 I CA 0.139 61.328 61.300 -0.184 0.000 1.369 30 I CB 0.726 38.635 38.000 -0.152 0.000 1.410 30 I HN 0.728 nan 8.210 nan 0.000 0.523 31 I N 5.995 126.466 120.570 -0.166 0.000 2.405 31 I HA 0.048 4.211 4.170 -0.012 0.000 0.236 31 I C 1.076 177.105 176.117 -0.148 0.000 1.071 31 I CA 0.620 61.812 61.300 -0.179 0.000 1.398 31 I CB 0.057 37.907 38.000 -0.251 0.000 1.162 31 I HN 0.627 nan 8.210 nan 0.000 0.432 32 R N -0.346 120.067 120.500 -0.145 0.000 2.733 32 R HA 0.326 4.659 4.340 -0.012 0.000 0.272 32 R C -0.867 175.381 176.300 -0.087 0.000 1.029 32 R CA -0.678 55.358 56.100 -0.107 0.000 0.888 32 R CB 1.375 31.612 30.300 -0.105 0.000 1.251 32 R HN -0.118 nan 8.270 nan 0.000 0.464 33 T N 1.349 115.867 114.554 -0.061 0.000 2.743 33 T HA 0.296 4.639 4.350 -0.012 0.000 0.293 33 T C 1.108 175.784 174.700 -0.040 0.000 0.945 33 T CA -0.696 61.377 62.100 -0.044 0.000 1.030 33 T CB 0.473 69.319 68.868 -0.036 0.000 0.912 33 T HN 0.550 nan 8.240 nan 0.000 0.483 34 L N 3.939 125.144 121.223 -0.030 0.000 2.131 34 L HA 0.185 4.518 4.340 -0.012 0.000 0.206 34 L C 1.063 177.935 176.870 0.004 0.000 1.087 34 L CA 0.441 55.276 54.840 -0.008 0.000 0.767 34 L CB -0.157 41.917 42.059 0.024 0.000 0.917 34 L HN 0.728 nan 8.230 nan 0.000 0.441 35 N N -1.269 117.428 118.700 -0.004 0.000 2.308 35 N HA 0.104 4.837 4.740 -0.012 0.000 0.283 35 N C -1.051 174.445 175.510 -0.023 0.000 1.105 35 N CA -0.666 52.380 53.050 -0.006 0.000 0.840 35 N CB 1.572 40.061 38.487 0.003 0.000 1.633 35 N HN -0.212 nan 8.380 nan 0.000 0.476 36 Q N 0.987 120.773 119.800 -0.024 0.000 2.503 36 Q HA 0.485 4.818 4.340 -0.012 0.000 0.227 36 Q C 0.571 176.553 176.000 -0.029 0.000 1.109 36 Q CA -0.230 55.551 55.803 -0.038 0.000 0.922 36 Q CB -0.001 28.710 28.738 -0.045 0.000 1.249 36 Q HN 0.832 nan 8.270 nan 0.000 0.530 37 G N 3.521 112.306 108.800 -0.025 0.000 3.352 37 G HA2 -0.042 3.911 3.960 -0.012 0.000 0.236 37 G HA3 -0.042 3.911 3.960 -0.012 0.000 0.236 37 G C 0.688 175.592 174.900 0.007 0.000 1.324 37 G CA 0.404 45.503 45.100 -0.000 0.000 1.404 37 G HN 0.929 nan 8.290 nan 0.000 0.542 38 K N -1.929 118.444 120.400 -0.045 0.000 10.523 38 K HA -0.395 3.919 4.320 -0.012 0.000 0.521 38 K C 1.063 177.532 176.600 -0.218 0.000 0.393 38 K CA 2.112 58.322 56.287 -0.129 0.000 1.930 38 K CB -1.142 31.287 32.500 -0.119 0.000 0.780 38 K HN 0.315 nan 8.250 nan 0.000 1.177 39 F N 0.487 120.404 119.950 -0.055 0.000 2.220 39 F HA 0.075 4.596 4.527 -0.010 0.000 0.266 39 F C 2.396 178.113 175.800 -0.140 0.000 1.279 39 F CA 0.987 58.938 58.000 -0.081 0.000 1.066 39 F CB -1.058 37.911 39.000 -0.050 0.000 0.981 39 F HN 0.223 nan 8.300 nan 0.000 0.537 40 N N 0.597 119.356 118.700 0.098 0.000 1.053 40 N HA -0.376 4.357 4.740 -0.012 0.000 0.137 40 N C -0.033 175.330 175.510 -0.244 0.000 0.249 40 N CA 2.275 55.234 53.050 -0.152 0.000 0.969 40 N CB -0.968 37.468 38.487 -0.086 0.000 1.349 40 N HN 0.369 nan 8.380 nan 0.000 1.065 41 K N -0.557 119.748 120.400 -0.158 0.000 4.950 41 K HA -0.120 4.193 4.320 -0.012 0.000 0.899 41 K C -1.783 174.733 176.600 -0.140 0.000 2.003 41 K CA 0.353 56.558 56.287 -0.136 0.000 1.492 41 K CB -1.125 31.293 32.500 -0.135 0.000 2.919 41 K HN 0.381 nan 8.250 nan 0.000 0.166 42 I N 6.497 127.026 120.570 -0.069 0.000 2.389 42 I HA 0.427 4.590 4.170 -0.012 0.000 0.288 42 I C 0.203 176.318 176.117 -0.003 0.000 0.999 42 I CA -0.881 60.406 61.300 -0.022 0.000 1.129 42 I CB 1.340 39.345 38.000 0.009 0.000 1.288 42 I HN 0.313 nan 8.210 nan 0.000 0.444 43 I N 6.455 127.038 120.570 0.022 0.000 2.336 43 I HA 0.321 4.484 4.170 -0.012 0.000 0.292 43 I C -0.261 175.857 176.117 0.001 0.000 0.991 43 I CA -0.574 60.733 61.300 0.013 0.000 1.227 43 I CB 1.508 39.541 38.000 0.055 0.000 1.366 43 I HN 0.418 nan 8.210 nan 0.000 0.466 44 L N 6.453 127.630 121.223 -0.076 0.000 2.290 44 L HA 0.468 4.801 4.340 -0.012 0.000 0.284 44 L C -0.882 175.910 176.870 -0.130 0.000 1.078 44 L CA -0.002 54.737 54.840 -0.169 0.000 0.815 44 L CB 0.703 42.552 42.059 -0.349 0.000 1.162 44 L HN 0.778 nan 8.230 nan 0.000 0.435 45 C N 3.478 122.761 119.300 -0.027 0.000 2.971 45 C HA 0.533 4.986 4.460 -0.012 0.000 0.310 45 C C -0.127 174.980 174.990 0.195 0.000 1.285 45 C CA -0.881 58.176 59.018 0.065 0.000 1.593 45 C CB 2.068 29.906 27.740 0.163 0.000 2.076 45 C HN 0.712 nan 8.230 nan 0.000 0.472 46 E N 1.328 121.649 120.200 0.201 0.000 2.227 46 E HA 0.602 4.945 4.350 -0.012 0.000 0.268 46 E C -1.242 175.564 176.600 0.343 0.000 0.907 46 E CA -0.386 56.213 56.400 0.332 0.000 0.786 46 E CB 1.723 31.559 29.700 0.226 0.000 1.191 46 E HN 0.703 nan 8.360 nan 0.000 0.411 47 K N 3.416 124.059 120.400 0.405 0.000 2.587 47 K HA 0.111 4.424 4.320 -0.012 0.000 0.256 47 K C -1.502 175.255 176.600 0.262 0.000 0.974 47 K CA -0.387 56.045 56.287 0.242 0.000 0.855 47 K CB 0.772 33.273 32.500 0.001 0.000 1.292 47 K HN 0.468 nan 8.250 nan 0.000 0.444 48 D N 4.431 124.922 120.400 0.152 0.000 2.697 48 D HA -0.202 4.431 4.640 -0.012 0.000 0.238 48 D C -0.618 175.750 176.300 0.113 0.000 1.152 48 D CA 1.570 55.642 54.000 0.119 0.000 0.666 48 D CB -0.830 40.033 40.800 0.105 0.000 1.037 48 D HN 0.943 nan 8.370 nan 0.000 0.423 49 N N -1.819 116.950 118.700 0.115 0.000 2.713 49 N HA -0.247 4.486 4.740 -0.012 0.000 0.251 49 N C -0.086 175.409 175.510 -0.025 0.000 1.117 49 N CA 1.244 54.329 53.050 0.058 0.000 0.770 49 N CB -0.788 37.710 38.487 0.018 0.000 1.137 49 N HN 0.559 nan 8.380 nan 0.000 0.566 50 K N 0.006 120.443 120.400 0.061 0.000 2.259 50 K HA 0.472 4.785 4.320 -0.012 0.000 0.252 50 K C -0.218 176.444 176.600 0.103 0.000 0.936 50 K CA -0.443 55.800 56.287 -0.073 0.000 0.810 50 K CB 1.206 33.635 32.500 -0.119 0.000 1.143 50 K HN -0.045 nan 8.250 nan 0.000 0.427 51 F N 2.487 122.384 119.950 -0.089 0.000 2.410 51 F HA 0.292 4.812 4.527 -0.012 0.000 0.348 51 F C 0.070 175.777 175.800 -0.155 0.000 1.106 51 F CA -0.819 57.167 58.000 -0.024 0.000 1.163 51 F CB 0.646 39.693 39.000 0.079 0.000 1.129 51 F HN 0.381 nan 8.300 nan 0.000 0.516 52 Y N 1.115 121.618 120.300 0.339 0.000 2.598 52 Y HA 0.668 5.210 4.550 -0.012 0.000 0.340 52 Y C -0.256 175.761 175.900 0.194 0.000 1.038 52 Y CA -1.248 57.016 58.100 0.274 0.000 1.100 52 Y CB 2.043 40.635 38.460 0.220 0.000 1.281 52 Y HN 0.528 nan 8.280 nan 0.000 0.488 53 A N 2.217 125.283 122.820 0.410 0.000 2.332 53 A HA 0.725 5.038 4.320 -0.012 0.000 0.300 53 A C -1.948 175.827 177.584 0.319 0.000 1.153 53 A CA -0.481 51.739 52.037 0.306 0.000 0.764 53 A CB 0.265 19.469 19.000 0.340 0.000 1.174 53 A HN 0.553 nan 8.150 nan 0.000 0.467 54 L N 2.285 123.628 121.223 0.200 0.000 2.305 54 L HA 0.437 4.770 4.340 -0.012 0.000 0.284 54 L C 0.332 177.303 176.870 0.168 0.000 1.013 54 L CA 0.054 55.000 54.840 0.177 0.000 0.819 54 L CB 1.652 43.771 42.059 0.100 0.000 1.227 54 L HN 0.665 nan 8.230 nan 0.000 0.417 55 K N 3.442 123.962 120.400 0.200 0.000 2.248 55 K HA 0.271 4.584 4.320 -0.012 0.000 0.281 55 K C -0.215 176.269 176.600 -0.193 0.000 1.054 55 K CA -0.535 55.754 56.287 0.005 0.000 0.903 55 K CB 0.863 33.418 32.500 0.092 0.000 1.077 55 K HN 0.456 nan 8.250 nan 0.000 0.474 56 K N 2.764 122.936 120.400 -0.379 0.000 2.154 56 K HA 0.195 4.508 4.320 -0.012 0.000 0.264 56 K C -1.282 174.909 176.600 -0.682 0.000 1.008 56 K CA -0.134 55.810 56.287 -0.572 0.000 0.937 56 K CB 0.527 32.748 32.500 -0.465 0.000 1.002 56 K HN 0.428 nan 8.250 nan 0.000 0.469 57 Y N 0.600 120.647 120.300 -0.422 0.000 2.482 57 Y HA 0.195 4.738 4.550 -0.011 0.000 0.334 57 Y C -0.978 174.728 175.900 -0.324 0.000 1.091 57 Y CA -0.814 57.024 58.100 -0.437 0.000 1.027 57 Y CB 2.405 40.396 38.460 -0.782 0.000 1.306 57 Y HN 0.532 nan 8.280 nan 0.000 0.446 58 E N 3.081 123.240 120.200 -0.068 0.000 2.279 58 E HA 0.174 4.517 4.350 -0.012 0.000 0.252 58 E C 0.292 176.859 176.600 -0.054 0.000 0.894 58 E CA -0.610 55.767 56.400 -0.038 0.000 0.785 58 E CB 1.716 31.409 29.700 -0.012 0.000 1.237 58 E HN 0.531 nan 8.360 nan 0.000 0.418 59 K N 1.927 122.265 120.400 -0.104 0.000 2.015 59 K HA -0.211 4.102 4.320 -0.012 0.000 0.216 59 K C 1.688 178.108 176.600 -0.301 0.000 1.052 59 K CA 2.529 58.581 56.287 -0.391 0.000 0.937 59 K CB -0.265 31.961 32.500 -0.457 0.000 0.719 59 K HN 0.475 nan 8.250 nan 0.000 0.446 60 S N 0.204 115.813 115.700 -0.152 0.000 2.507 60 S HA -0.063 4.400 4.470 -0.012 0.000 0.235 60 S C 2.101 176.687 174.600 -0.023 0.000 0.988 60 S CA 0.701 58.849 58.200 -0.088 0.000 0.944 60 S CB -0.151 63.023 63.200 -0.043 0.000 0.762 60 S HN 0.378 nan 8.310 nan 0.000 0.526 61 L N -0.374 120.864 121.223 0.023 0.000 2.316 61 L HA 0.335 4.668 4.340 -0.012 0.000 0.207 61 L C 2.268 179.281 176.870 0.238 0.000 1.070 61 L CA 0.362 55.288 54.840 0.144 0.000 0.820 61 L CB -0.163 42.010 42.059 0.190 0.000 0.992 61 L HN 0.284 nan 8.230 nan 0.000 0.466 62 L N 0.087 121.365 121.223 0.091 0.000 2.240 62 L HA -0.141 4.193 4.340 -0.012 0.000 0.211 62 L C 2.425 179.285 176.870 -0.016 0.000 1.106 62 L CA 0.988 55.787 54.840 -0.068 0.000 0.793 62 L CB -0.193 41.826 42.059 -0.067 0.000 0.927 62 L HN 0.355 nan 8.230 nan 0.000 0.446 63 E N -0.182 120.003 120.200 -0.025 0.000 2.435 63 E HA -0.147 4.196 4.350 -0.012 0.000 0.195 63 E C 1.638 178.252 176.600 0.023 0.000 1.029 63 E CA 0.426 56.837 56.400 0.018 0.000 0.865 63 E CB 0.021 29.679 29.700 -0.070 0.000 0.833 63 E HN 0.421 nan 8.360 nan 0.000 0.510 64 K N 0.915 121.336 120.400 0.035 0.000 2.243 64 K HA -0.010 4.303 4.320 -0.012 0.000 0.201 64 K C 0.794 177.431 176.600 0.060 0.000 1.051 64 K CA 0.451 56.765 56.287 0.046 0.000 0.970 64 K CB 0.088 32.624 32.500 0.060 0.000 0.755 64 K HN -0.118 nan 8.250 nan 0.000 0.465 65 K N 2.516 122.970 120.400 0.091 0.000 2.250 65 K HA 0.086 4.399 4.320 -0.012 0.000 0.285 65 K C -1.009 175.591 176.600 0.000 0.000 1.097 65 K CA 0.041 56.380 56.287 0.087 0.000 0.913 65 K CB 0.289 32.905 32.500 0.193 0.000 1.179 65 K HN -0.061 nan 8.250 nan 0.000 0.462 66 R N 3.322 123.808 120.500 -0.024 0.000 2.628 66 R HA 0.433 4.767 4.340 -0.012 0.000 0.288 66 R C -0.960 175.254 176.300 -0.143 0.000 0.980 66 R CA -0.926 55.127 56.100 -0.078 0.000 0.891 66 R CB 1.911 32.154 30.300 -0.095 0.000 1.188 66 R HN 0.587 nan 8.270 nan 0.000 0.450 67 D N 1.489 121.801 120.400 -0.146 0.000 2.490 67 D HA 0.341 4.974 4.640 -0.012 0.000 0.232 67 D C -0.674 175.502 176.300 -0.206 0.000 1.053 67 D CA -0.543 53.353 54.000 -0.173 0.000 0.914 67 D CB 1.726 42.523 40.800 -0.006 0.000 1.431 67 D HN 0.161 nan 8.370 nan 0.000 0.483 68 F N 0.551 120.516 119.950 0.025 0.000 2.495 68 F HA 0.104 4.624 4.527 -0.012 0.000 0.365 68 F C 1.961 177.770 175.800 0.015 0.000 1.090 68 F CA 0.036 58.047 58.000 0.019 0.000 1.235 68 F CB 0.946 39.958 39.000 0.019 0.000 1.119 68 F HN 0.176 nan 8.300 nan 0.000 0.562 69 T N 1.655 116.311 114.554 0.170 0.000 2.990 69 T HA 0.110 4.453 4.350 -0.012 0.000 0.250 69 T C 0.098 174.848 174.700 0.084 0.000 1.041 69 T CA -0.097 62.061 62.100 0.096 0.000 1.010 69 T CB -0.232 68.664 68.868 0.046 0.000 1.003 69 T HN 0.584 nan 8.240 nan 0.000 0.499 70 K N 2.146 122.611 120.400 0.108 0.000 7.188 70 K HA -0.131 4.182 4.320 -0.012 0.000 0.734 70 K C 0.199 176.821 176.600 0.037 0.000 2.514 70 K CA 0.305 56.633 56.287 0.067 0.000 1.818 70 K CB -0.586 31.939 32.500 0.042 0.000 2.025 70 K HN 0.562 nan 8.250 nan 0.000 0.292 71 S N 2.549 118.268 115.700 0.031 0.000 2.477 71 S HA 0.310 4.773 4.470 -0.012 0.000 0.261 71 S C 0.825 175.428 174.600 0.004 0.000 1.197 71 S CA 0.029 58.239 58.200 0.017 0.000 1.015 71 S CB 0.438 63.650 63.200 0.019 0.000 1.077 71 S HN 0.668 nan 8.310 nan 0.000 0.505 72 N N 1.366 120.065 118.700 -0.001 0.000 2.294 72 N HA 0.054 4.787 4.740 -0.012 0.000 0.186 72 N C 0.151 175.657 175.510 -0.007 0.000 1.107 72 N CA 0.316 53.361 53.050 -0.008 0.000 0.884 72 N CB -0.383 38.096 38.487 -0.012 0.000 1.030 72 N HN 0.790 nan 8.380 nan 0.000 0.482 73 N N 0.479 119.178 118.700 -0.002 0.000 2.291 73 N HA 0.059 4.792 4.740 -0.012 0.000 0.244 73 N C -0.395 175.115 175.510 0.000 0.000 1.216 73 N CA -0.081 52.968 53.050 -0.002 0.000 0.879 73 N CB 0.354 38.840 38.487 -0.002 0.000 1.167 73 N HN -0.158 nan 8.380 nan 0.000 0.515 74 D N -0.732 119.668 120.400 0.001 0.000 2.758 74 D HA -0.189 4.444 4.640 -0.012 0.000 0.191 74 D C -0.284 176.021 176.300 0.008 0.000 1.036 74 D CA 1.067 55.068 54.000 0.001 0.000 1.030 74 D CB -0.586 40.212 40.800 -0.002 0.000 1.109 74 D HN 0.395 nan 8.370 nan 0.000 0.430 75 K N 1.409 121.816 120.400 0.012 0.000 2.263 75 K HA 0.318 4.631 4.320 -0.012 0.000 0.282 75 K C 0.485 177.104 176.600 0.032 0.000 1.089 75 K CA -0.378 55.920 56.287 0.020 0.000 0.907 75 K CB 0.287 32.797 32.500 0.016 0.000 1.148 75 K HN 0.181 nan 8.250 nan 0.000 0.470 76 I N 3.382 123.980 120.570 0.048 0.000 2.826 76 I HA -0.180 3.983 4.170 -0.012 0.000 0.295 76 I C 1.077 177.242 176.117 0.081 0.000 1.213 76 I CA 0.512 61.861 61.300 0.081 0.000 1.436 76 I CB 0.106 38.185 38.000 0.132 0.000 1.348 76 I HN 0.546 nan 8.210 nan 0.000 0.570 77 S N 6.848 122.596 115.700 0.080 0.000 2.722 77 S HA 0.813 5.276 4.470 -0.012 0.000 0.292 77 S C -0.540 174.103 174.600 0.071 0.000 1.135 77 S CA -0.835 57.401 58.200 0.059 0.000 1.003 77 S CB 2.432 65.653 63.200 0.035 0.000 1.067 77 S HN 0.558 nan 8.310 nan 0.000 0.546 78 I N 0.754 121.338 120.570 0.024 0.000 2.611 78 I HA 0.353 4.516 4.170 -0.012 0.000 0.287 78 I C -1.444 174.656 176.117 -0.029 0.000 1.184 78 I CA -0.432 60.854 61.300 -0.023 0.000 1.054 78 I CB 1.698 39.651 38.000 -0.078 0.000 1.257 78 I HN 0.542 nan 8.210 nan 0.000 0.435 79 K N 4.912 125.294 120.400 -0.030 0.000 2.159 79 K HA 0.533 4.846 4.320 -0.012 0.000 0.266 79 K C -0.178 176.404 176.600 -0.031 0.000 0.975 79 K CA -0.477 55.797 56.287 -0.023 0.000 0.865 79 K CB 1.947 34.437 32.500 -0.015 0.000 1.087 79 K HN 0.625 nan 8.250 nan 0.000 0.446 80 S N 1.279 116.973 115.700 -0.009 0.000 2.672 80 S HA 0.297 4.760 4.470 -0.012 0.000 0.276 80 S C 0.797 175.395 174.600 -0.003 0.000 1.207 80 S CA -0.614 57.588 58.200 0.002 0.000 1.002 80 S CB 1.239 64.472 63.200 0.055 0.000 0.998 80 S HN 0.338 nan 8.310 nan 0.000 0.542 81 K N -0.085 120.290 120.400 -0.042 0.000 2.504 81 K HA 0.010 4.323 4.320 -0.012 0.000 0.195 81 K C 1.104 177.719 176.600 0.024 0.000 1.036 81 K CA 0.615 56.846 56.287 -0.093 0.000 0.984 81 K CB -0.608 31.700 32.500 -0.321 0.000 0.788 81 K HN 0.801 nan 8.250 nan 0.000 0.488 82 Y N 1.900 122.172 120.300 -0.046 0.000 2.365 82 Y HA -0.081 4.463 4.550 -0.010 0.000 0.293 82 Y C 1.435 177.372 175.900 0.062 0.000 1.119 82 Y CA 0.850 58.982 58.100 0.054 0.000 1.203 82 Y CB 0.163 38.651 38.460 0.047 0.000 1.026 82 Y HN 0.025 nan 8.280 nan 0.000 0.549 83 D N 0.322 120.693 120.400 -0.047 0.000 2.104 83 D HA -0.199 4.434 4.640 -0.012 0.000 0.194 83 D C 1.677 177.903 176.300 -0.124 0.000 0.994 83 D CA 1.755 55.673 54.000 -0.136 0.000 0.830 83 D CB -0.311 40.452 40.800 -0.062 0.000 0.959 83 D HN 0.392 nan 8.370 nan 0.000 0.452 84 D N -0.152 120.219 120.400 -0.047 0.000 2.149 84 D HA -0.156 4.477 4.640 -0.012 0.000 0.198 84 D C 1.878 178.176 176.300 -0.004 0.000 0.990 84 D CA 0.436 54.422 54.000 -0.024 0.000 0.839 84 D CB -0.384 40.417 40.800 0.002 0.000 0.948 84 D HN 0.181 nan 8.370 nan 0.000 0.460 85 F N 2.051 121.910 119.950 -0.152 0.000 2.186 85 F HA -0.094 4.427 4.527 -0.010 0.000 0.299 85 F C 1.986 177.630 175.800 -0.260 0.000 1.090 85 F CA 1.171 59.055 58.000 -0.193 0.000 1.307 85 F CB -0.087 38.831 39.000 -0.136 0.000 1.019 85 F HN -0.197 nan 8.300 nan 0.000 0.489 86 K N 0.003 120.089 120.400 -0.523 0.000 2.063 86 K HA -0.242 4.071 4.320 -0.012 0.000 0.208 86 K C 1.974 178.344 176.600 -0.384 0.000 1.048 86 K CA 1.534 57.475 56.287 -0.576 0.000 0.928 86 K CB -0.479 31.734 32.500 -0.479 0.000 0.713 86 K HN 0.221 nan 8.250 nan 0.000 0.442 87 N N 1.426 119.981 118.700 -0.242 0.000 2.084 87 N HA -0.210 4.523 4.740 -0.012 0.000 0.190 87 N C 1.664 177.083 175.510 -0.153 0.000 1.030 87 N CA 1.472 54.437 53.050 -0.141 0.000 0.849 87 N CB 0.010 38.450 38.487 -0.078 0.000 1.012 87 N HN 0.227 nan 8.380 nan 0.000 0.423 88 E N 0.008 120.108 120.200 -0.166 0.000 2.077 88 E HA -0.144 4.199 4.350 -0.012 0.000 0.193 88 E C 2.115 178.590 176.600 -0.208 0.000 0.989 88 E CA 0.660 56.993 56.400 -0.111 0.000 0.800 88 E CB -0.169 29.546 29.700 0.024 0.000 0.746 88 E HN 0.377 nan 8.360 nan 0.000 0.452 89 L N 0.743 121.693 121.223 -0.456 0.000 2.013 89 L HA -0.286 4.047 4.340 -0.012 0.000 0.212 89 L C 2.887 179.594 176.870 -0.272 0.000 1.073 89 L CA 1.795 56.345 54.840 -0.483 0.000 0.753 89 L CB -0.411 41.202 42.059 -0.744 0.000 0.890 89 L HN 0.340 nan 8.230 nan 0.000 0.432 90 Q N 0.169 119.847 119.800 -0.202 0.000 2.030 90 Q HA -0.248 4.085 4.340 -0.012 0.000 0.204 90 Q C 2.254 178.240 176.000 -0.023 0.000 0.986 90 Q CA 1.980 57.739 55.803 -0.073 0.000 0.843 90 Q CB -0.076 28.675 28.738 0.021 0.000 0.904 90 Q HN 0.522 nan 8.270 nan 0.000 0.420 91 I N 0.224 120.751 120.570 -0.072 0.000 2.163 91 I HA -0.290 3.873 4.170 -0.012 0.000 0.240 91 I C 2.308 178.321 176.117 -0.173 0.000 1.081 91 I CA 1.044 62.249 61.300 -0.159 0.000 1.353 91 I CB -0.315 37.504 38.000 -0.303 0.000 1.054 91 I HN 0.296 nan 8.210 nan 0.000 0.407 92 I N 0.379 120.866 120.570 -0.139 0.000 2.300 92 I HA -0.352 3.811 4.170 -0.012 0.000 0.252 92 I C 2.519 178.577 176.117 -0.099 0.000 1.119 92 I CA 1.611 62.866 61.300 -0.076 0.000 1.384 92 I CB -0.474 37.526 38.000 -0.001 0.000 1.062 92 I HN 0.254 nan 8.210 nan 0.000 0.426 93 T N -0.328 114.149 114.554 -0.130 0.000 3.035 93 T HA -0.127 4.216 4.350 -0.012 0.000 0.268 93 T C 1.298 176.026 174.700 0.046 0.000 1.109 93 T CA 1.560 63.592 62.100 -0.114 0.000 1.119 93 T CB -0.189 68.603 68.868 -0.126 0.000 0.900 93 T HN 0.568 nan 8.240 nan 0.000 0.503 94 D N -0.735 119.683 120.400 0.030 0.000 2.500 94 D HA 0.055 4.688 4.640 -0.012 0.000 0.217 94 D C 0.035 176.386 176.300 0.084 0.000 1.159 94 D CA -0.327 53.720 54.000 0.078 0.000 0.828 94 D CB -0.398 40.456 40.800 0.090 0.000 1.039 94 D HN 0.211 nan 8.370 nan 0.000 0.512 95 I N 2.401 122.977 120.570 0.010 0.000 2.483 95 I HA 0.086 4.249 4.170 -0.012 0.000 0.291 95 I C -0.059 176.141 176.117 0.139 0.000 1.112 95 I CA 0.172 61.511 61.300 0.064 0.000 1.350 95 I CB 0.338 38.207 38.000 -0.218 0.000 1.419 95 I HN -0.175 nan 8.210 nan 0.000 0.523 96 K N 6.635 127.160 120.400 0.208 0.000 2.616 96 K HA 0.447 4.760 4.320 -0.012 0.000 0.241 96 K C -0.881 175.616 176.600 -0.172 0.000 0.961 96 K CA -0.479 55.852 56.287 0.072 0.000 0.942 96 K CB 1.854 34.418 32.500 0.107 0.000 1.153 96 K HN 0.618 nan 8.250 nan 0.000 0.452 97 N N 1.689 120.222 118.700 -0.279 0.000 2.555 97 N HA -0.016 4.717 4.740 -0.012 0.000 0.265 97 N C 0.246 175.608 175.510 -0.247 0.000 1.135 97 N CA -0.180 52.567 53.050 -0.505 0.000 0.925 97 N CB 1.710 39.447 38.487 -1.250 0.000 1.662 97 N HN 0.459 nan 8.380 nan 0.000 0.489 98 E N 1.400 121.432 120.200 -0.280 0.000 2.268 98 E HA -0.143 4.200 4.350 -0.012 0.000 0.195 98 E C 0.233 176.608 176.600 -0.375 0.000 0.995 98 E CA 1.320 57.520 56.400 -0.333 0.000 0.836 98 E CB -0.245 29.189 29.700 -0.442 0.000 0.763 98 E HN 0.633 nan 8.360 nan 0.000 0.491 99 Y N 0.311 120.583 120.300 -0.047 0.000 2.457 99 Y HA 0.264 4.807 4.550 -0.012 0.000 0.263 99 Y C 0.478 176.406 175.900 0.046 0.000 1.164 99 Y CA -0.825 57.274 58.100 -0.002 0.000 1.274 99 Y CB 0.503 38.966 38.460 0.006 0.000 1.097 99 Y HN 0.070 nan 8.280 nan 0.000 0.523 100 C N 0.716 120.119 119.300 0.172 0.000 2.456 100 C HA 0.468 4.921 4.460 -0.012 0.000 0.325 100 C C 0.086 175.211 174.990 0.225 0.000 1.217 100 C CA -1.516 57.661 59.018 0.264 0.000 1.687 100 C CB 1.036 29.016 27.740 0.400 0.000 2.270 100 C HN 0.172 nan 8.230 nan 0.000 0.499 101 L N 2.966 124.344 121.223 0.258 0.000 2.500 101 L HA 0.255 4.588 4.340 -0.012 0.000 0.272 101 L C 0.377 177.481 176.870 0.390 0.000 1.149 101 L CA 1.476 56.462 54.840 0.244 0.000 0.897 101 L CB 0.136 42.259 42.059 0.106 0.000 1.178 101 L HN 0.826 nan 8.230 nan 0.000 0.473 102 T N 4.329 119.097 114.554 0.357 0.000 2.797 102 T HA 0.302 4.645 4.350 -0.012 0.000 0.279 102 T C -0.203 174.695 174.700 0.329 0.000 0.991 102 T CA -0.486 61.807 62.100 0.320 0.000 0.979 102 T CB 0.587 69.557 68.868 0.170 0.000 0.943 102 T HN 0.831 nan 8.240 nan 0.000 0.444 103 C N 3.090 122.493 119.300 0.171 0.000 2.662 103 C HA 0.323 4.776 4.460 -0.012 0.000 0.420 103 C C 1.512 176.500 174.990 -0.003 0.000 1.314 103 C CA -0.337 58.545 59.018 -0.227 0.000 1.963 103 C CB -0.490 26.998 27.740 -0.420 0.000 2.686 103 C HN 0.995 nan 8.230 nan 0.000 0.609 104 E N 1.766 121.958 120.200 -0.014 0.000 2.400 104 E HA 0.326 4.669 4.350 -0.012 0.000 0.195 104 E C 1.001 177.672 176.600 0.118 0.000 1.012 104 E CA 0.651 57.109 56.400 0.096 0.000 0.875 104 E CB 0.513 30.305 29.700 0.154 0.000 0.859 104 E HN 1.033 nan 8.360 nan 0.000 0.498 105 G N 0.616 109.472 108.800 0.093 0.000 2.387 105 G HA2 0.439 4.392 3.960 -0.012 0.000 0.294 105 G HA3 0.439 4.392 3.960 -0.012 0.000 0.294 105 G C -1.731 173.223 174.900 0.091 0.000 1.509 105 G CA -0.920 44.298 45.100 0.198 0.000 0.806 105 G HN -0.017 nan 8.290 nan 0.000 0.546 106 I N 0.967 121.635 120.570 0.163 0.000 2.436 106 I HA 0.445 4.608 4.170 -0.012 0.000 0.289 106 I C -0.167 175.984 176.117 0.057 0.000 1.010 106 I CA -0.720 60.591 61.300 0.018 0.000 1.098 106 I CB 1.926 39.837 38.000 -0.147 0.000 1.266 106 I HN 0.274 nan 8.210 nan 0.000 0.434 107 I N 5.080 125.695 120.570 0.075 0.000 2.359 107 I HA 0.558 4.721 4.170 -0.012 0.000 0.294 107 I C 0.044 176.223 176.117 0.104 0.000 0.987 107 I CA -0.230 61.125 61.300 0.091 0.000 1.225 107 I CB 1.776 39.845 38.000 0.114 0.000 1.366 107 I HN 0.506 nan 8.210 nan 0.000 0.466 108 T N 3.279 117.832 114.554 -0.002 0.000 2.830 108 T HA 0.238 4.581 4.350 -0.012 0.000 0.322 108 T C -0.445 174.151 174.700 -0.174 0.000 1.501 108 T CA -0.687 61.376 62.100 -0.061 0.000 1.036 108 T CB 1.213 69.984 68.868 -0.162 0.000 1.379 108 T HN 0.777 nan 8.240 nan 0.000 0.493 109 N N 1.459 120.103 118.700 -0.093 0.000 2.177 109 N HA 0.159 4.892 4.740 -0.012 0.000 0.218 109 N C 0.102 175.612 175.510 -0.001 0.000 1.182 109 N CA -0.269 52.740 53.050 -0.069 0.000 0.882 109 N CB -0.499 38.035 38.487 0.078 0.000 1.052 109 N HN 0.838 nan 8.380 nan 0.000 0.519 110 Y N -1.471 118.882 120.300 0.089 0.000 4.786 110 Y HA -0.298 4.245 4.550 -0.012 0.000 0.243 110 Y C 0.580 176.539 175.900 0.098 0.000 1.027 110 Y CA 0.765 58.921 58.100 0.093 0.000 2.052 110 Y CB -1.764 36.738 38.460 0.069 0.000 1.578 110 Y HN 0.357 nan 8.280 nan 0.000 0.655 111 D N -0.345 120.167 120.400 0.187 0.000 3.081 111 D HA 0.113 4.746 4.640 -0.012 0.000 0.243 111 D C 0.143 176.501 176.300 0.096 0.000 1.388 111 D CA 0.512 54.580 54.000 0.115 0.000 1.245 111 D CB 0.298 41.147 40.800 0.081 0.000 1.319 111 D HN 0.314 nan 8.370 nan 0.000 0.377 112 E N 0.438 120.699 120.200 0.103 0.000 2.259 112 E HA 0.481 4.824 4.350 -0.012 0.000 0.281 112 E C -1.112 175.554 176.600 0.111 0.000 1.027 112 E CA -0.439 56.009 56.400 0.081 0.000 0.838 112 E CB 1.956 31.758 29.700 0.169 0.000 1.066 112 E HN -0.064 nan 8.360 nan 0.000 0.401 113 V N 4.706 124.634 119.914 0.023 0.000 2.531 113 V HA 0.277 4.390 4.120 -0.012 0.000 0.301 113 V C -1.308 174.765 176.094 -0.034 0.000 1.034 113 V CA -0.787 61.584 62.300 0.119 0.000 0.865 113 V CB 0.930 32.913 31.823 0.266 0.000 0.995 113 V HN 0.588 nan 8.190 nan 0.000 0.424 114 Y N 4.661 125.027 120.300 0.110 0.000 2.328 114 Y HA 0.602 5.145 4.550 -0.011 0.000 0.333 114 Y C 0.151 176.075 175.900 0.039 0.000 0.958 114 Y CA -0.680 57.461 58.100 0.068 0.000 1.167 114 Y CB 1.583 40.045 38.460 0.002 0.000 1.151 114 Y HN 0.457 nan 8.280 nan 0.000 0.470 115 I N 5.669 126.347 120.570 0.181 0.000 2.307 115 I HA 0.312 4.475 4.170 -0.012 0.000 0.289 115 I C -0.389 175.635 176.117 -0.156 0.000 1.021 115 I CA -0.557 60.751 61.300 0.012 0.000 1.224 115 I CB 0.746 38.801 38.000 0.091 0.000 1.376 115 I HN 0.471 nan 8.210 nan 0.000 0.470 116 I N 7.118 127.539 120.570 -0.250 0.000 2.471 116 I HA 0.145 4.308 4.170 -0.012 0.000 0.286 116 I C -0.588 175.358 176.117 -0.284 0.000 1.079 116 I CA 0.204 61.364 61.300 -0.235 0.000 1.398 116 I CB -0.025 37.793 38.000 -0.303 0.000 1.403 116 I HN 0.384 nan 8.210 nan 0.000 0.530 117 Y N 3.337 123.744 120.300 0.179 0.000 2.576 117 Y HA 0.335 4.877 4.550 -0.012 0.000 0.346 117 Y C 0.166 176.258 175.900 0.320 0.000 1.018 117 Y CA -1.319 56.918 58.100 0.229 0.000 1.050 117 Y CB 1.170 39.746 38.460 0.193 0.000 1.280 117 Y HN 0.568 nan 8.280 nan 0.000 0.474 118 E N 0.527 120.979 120.200 0.421 0.000 2.418 118 E HA -0.013 4.330 4.350 -0.012 0.000 0.261 118 E C -1.438 175.324 176.600 0.270 0.000 1.070 118 E CA -0.426 56.123 56.400 0.248 0.000 0.931 118 E CB 0.710 30.491 29.700 0.135 0.000 0.954 118 E HN 0.610 nan 8.360 nan 0.000 0.439 119 Y N 3.545 123.890 120.300 0.075 0.000 2.367 119 Y HA 0.193 4.736 4.550 -0.012 0.000 0.342 119 Y C -0.492 175.454 175.900 0.076 0.000 0.979 119 Y CA -1.375 56.789 58.100 0.107 0.000 1.161 119 Y CB 0.870 39.425 38.460 0.159 0.000 1.155 119 Y HN 0.462 nan 8.280 nan 0.000 0.503 120 M N 6.335 125.710 119.600 -0.375 0.000 2.618 120 M HA 0.081 4.554 4.480 -0.012 0.000 0.322 120 M C 0.806 176.738 176.300 -0.614 0.000 1.471 120 M CA 0.488 55.571 55.300 -0.362 0.000 1.450 120 M CB -0.057 32.434 32.600 -0.181 0.000 1.444 120 M HN 0.775 nan 8.290 nan 0.000 0.471 121 E N 1.279 121.162 120.200 -0.529 0.000 2.333 121 E HA -0.152 4.191 4.350 -0.012 0.000 0.198 121 E C 0.832 177.383 176.600 -0.083 0.000 1.007 121 E CA 0.906 57.074 56.400 -0.386 0.000 0.845 121 E CB 0.042 29.726 29.700 -0.027 0.000 0.766 121 E HN 0.686 nan 8.360 nan 0.000 0.507 122 N N 0.597 119.248 118.700 -0.083 0.000 2.383 122 N HA -0.047 4.686 4.740 -0.012 0.000 0.192 122 N C -0.513 174.999 175.510 0.004 0.000 1.141 122 N CA -0.301 52.761 53.050 0.021 0.000 0.851 122 N CB 0.327 38.830 38.487 0.028 0.000 0.976 122 N HN 0.035 nan 8.380 nan 0.000 0.465 123 D N -0.195 120.165 120.400 -0.066 0.000 3.605 123 D HA -0.207 4.426 4.640 -0.012 0.000 0.258 123 D C -0.372 175.923 176.300 -0.008 0.000 1.916 123 D CA 1.082 55.068 54.000 -0.024 0.000 1.155 123 D CB -0.664 40.166 40.800 0.049 0.000 0.854 123 D HN 0.201 nan 8.370 nan 0.000 1.047 124 S N -0.051 115.657 115.700 0.013 0.000 2.584 124 S HA 0.340 4.803 4.470 -0.012 0.000 0.273 124 S C 1.998 176.619 174.600 0.035 0.000 1.311 124 S CA -0.573 57.633 58.200 0.011 0.000 1.034 124 S CB 1.148 64.352 63.200 0.008 0.000 0.939 124 S HN 0.471 nan 8.310 nan 0.000 0.513 125 I N 1.112 121.703 120.570 0.035 0.000 2.181 125 I HA -0.220 3.943 4.170 -0.012 0.000 0.240 125 I C 0.909 177.072 176.117 0.077 0.000 1.006 125 I CA 1.871 63.204 61.300 0.055 0.000 1.284 125 I CB -1.332 36.675 38.000 0.011 0.000 0.990 125 I HN 0.678 nan 8.210 nan 0.000 0.408 126 L N -1.836 119.429 121.223 0.070 0.000 2.415 126 L HA 0.383 4.716 4.340 -0.012 0.000 0.256 126 L C -0.326 176.551 176.870 0.011 0.000 1.010 126 L CA -0.719 54.168 54.840 0.079 0.000 0.826 126 L CB 2.343 44.516 42.059 0.190 0.000 1.405 126 L HN -0.186 nan 8.230 nan 0.000 0.410 127 K N 0.455 120.694 120.400 -0.269 0.000 2.295 127 K HA 0.627 4.940 4.320 -0.012 0.000 0.239 127 K C -1.635 174.629 176.600 -0.560 0.000 0.991 127 K CA -0.407 55.623 56.287 -0.429 0.000 0.845 127 K CB 2.145 34.282 32.500 -0.606 0.000 1.197 127 K HN 0.315 nan 8.250 nan 0.000 0.441 128 F N 1.552 121.206 119.950 -0.492 0.000 2.507 128 F HA 0.401 4.922 4.527 -0.011 0.000 0.325 128 F C -1.209 174.458 175.800 -0.222 0.000 1.116 128 F CA -0.334 57.362 58.000 -0.507 0.000 0.930 128 F CB 1.391 40.024 39.000 -0.612 0.000 1.146 128 F HN 0.353 nan 8.300 nan 0.000 0.447 129 D N 6.154 126.161 120.400 -0.655 0.000 2.354 129 D HA 0.152 4.785 4.640 -0.012 0.000 0.230 129 D C 0.031 175.856 176.300 -0.792 0.000 1.361 129 D CA 0.103 53.846 54.000 -0.428 0.000 0.992 129 D CB 0.940 41.710 40.800 -0.050 0.000 1.409 129 D HN 0.893 nan 8.370 nan 0.000 0.573 130 E N 0.827 120.610 120.200 -0.695 0.000 5.171 130 E HA -0.309 4.034 4.350 -0.012 0.000 0.184 130 E C -0.423 175.824 176.600 -0.588 0.000 1.101 130 E CA 1.967 58.076 56.400 -0.485 0.000 2.026 130 E CB -0.978 28.525 29.700 -0.329 0.000 1.810 130 E HN 0.680 nan 8.360 nan 0.000 0.414 131 Y N -2.569 117.282 120.300 -0.749 0.000 2.764 131 Y HA 0.655 5.197 4.550 -0.012 0.000 0.331 131 Y C -0.672 174.985 175.900 -0.406 0.000 1.280 131 Y CA -1.584 56.252 58.100 -0.439 0.000 1.065 131 Y CB 0.391 38.937 38.460 0.143 0.000 1.319 131 Y HN -0.173 nan 8.280 nan 0.000 0.453 132 F N 2.262 122.468 119.950 0.426 0.000 2.375 132 F HA 0.641 5.161 4.527 -0.012 0.000 0.333 132 F C -0.212 175.808 175.800 0.367 0.000 1.104 132 F CA -0.402 57.759 58.000 0.269 0.000 1.149 132 F CB 0.970 40.149 39.000 0.297 0.000 1.190 132 F HN 0.494 nan 8.300 nan 0.000 0.533 133 F N -0.961 119.190 119.950 0.335 0.000 2.686 133 F HA 0.633 5.153 4.527 -0.011 0.000 0.311 133 F C -0.735 175.157 175.800 0.153 0.000 1.128 133 F CA -1.110 57.000 58.000 0.184 0.000 0.946 133 F CB 0.313 39.419 39.000 0.177 0.000 1.336 133 F HN 0.149 nan 8.300 nan 0.000 0.457 134 V N 0.880 120.987 119.914 0.320 0.000 2.374 134 V HA 0.012 4.125 4.120 -0.012 0.000 0.241 134 V C 1.206 177.482 176.094 0.303 0.000 1.034 134 V CA 1.492 63.934 62.300 0.237 0.000 1.037 134 V CB 0.199 32.153 31.823 0.217 0.000 0.682 134 V HN 0.865 nan 8.190 nan 0.000 0.463 135 L N -1.959 119.487 121.223 0.371 0.000 2.862 135 L HA 0.364 4.698 4.340 -0.012 0.000 0.169 135 L C 0.111 177.152 176.870 0.284 0.000 1.164 135 L CA 0.551 55.559 54.840 0.279 0.000 0.858 135 L CB 0.825 42.963 42.059 0.131 0.000 1.329 135 L HN 0.319 nan 8.230 nan 0.000 0.514 136 D N -1.198 119.274 120.400 0.121 0.000 2.687 136 D HA 0.285 4.918 4.640 -0.012 0.000 0.264 136 D C -0.241 175.872 176.300 -0.311 0.000 1.091 136 D CA -0.189 53.712 54.000 -0.166 0.000 1.123 136 D CB 1.495 42.289 40.800 -0.010 0.000 1.407 136 D HN 0.021 nan 8.370 nan 0.000 0.591 137 K N -0.795 119.379 120.400 -0.376 0.000 2.440 137 K HA 0.252 4.565 4.320 -0.012 0.000 0.207 137 K C 0.922 177.486 176.600 -0.059 0.000 1.112 137 K CA -0.033 56.132 56.287 -0.204 0.000 1.036 137 K CB 0.208 32.498 32.500 -0.350 0.000 0.935 137 K HN -0.018 nan 8.250 nan 0.000 0.564 138 N N 0.570 119.177 118.700 -0.154 0.000 2.333 138 N HA -0.012 4.721 4.740 -0.012 0.000 0.178 138 N C -0.656 174.671 175.510 -0.305 0.000 1.018 138 N CA 0.581 53.486 53.050 -0.242 0.000 0.882 138 N CB 0.214 38.483 38.487 -0.363 0.000 0.984 138 N HN 0.271 nan 8.380 nan 0.000 0.434 139 Y N 0.535 120.818 120.300 -0.029 0.000 2.367 139 Y HA 0.196 4.739 4.550 -0.012 0.000 0.342 139 Y C 0.268 176.152 175.900 -0.026 0.000 0.979 139 Y CA -0.691 57.396 58.100 -0.020 0.000 1.161 139 Y CB 1.166 39.615 38.460 -0.018 0.000 1.155 139 Y HN -0.109 nan 8.280 nan 0.000 0.503 140 T N 0.208 114.819 114.554 0.094 0.000 3.253 140 T HA 0.385 4.728 4.350 -0.012 0.000 0.391 140 T C -0.313 174.281 174.700 -0.178 0.000 1.527 140 T CA -0.799 61.264 62.100 -0.062 0.000 1.268 140 T CB -0.873 67.930 68.868 -0.109 0.000 1.126 140 T HN 0.694 nan 8.240 nan 0.000 0.620 141 C N 2.378 121.604 119.300 -0.124 0.000 2.366 141 C HA 0.888 5.341 4.460 -0.012 0.000 0.345 141 C C -0.219 174.621 174.990 -0.250 0.000 1.209 141 C CA -1.248 57.712 59.018 -0.096 0.000 2.050 141 C CB -0.637 27.135 27.740 0.052 0.000 2.359 141 C HN 0.672 nan 8.230 nan 0.000 0.527 142 F N 2.209 122.172 119.950 0.021 0.000 2.399 142 F HA 0.548 5.068 4.527 -0.012 0.000 0.334 142 F C 0.869 176.685 175.800 0.025 0.000 1.097 142 F CA -0.719 57.278 58.000 -0.005 0.000 1.076 142 F CB 0.812 39.778 39.000 -0.057 0.000 1.162 142 F HN 0.479 nan 8.300 nan 0.000 0.495 143 I N 4.372 125.041 120.570 0.164 0.000 2.683 143 I HA 0.035 4.198 4.170 -0.012 0.000 0.286 143 I C -2.038 174.053 176.117 -0.043 0.000 1.175 143 I CA -1.501 59.788 61.300 -0.017 0.000 1.429 143 I CB 0.085 37.996 38.000 -0.147 0.000 1.371 143 I HN 0.291 nan 8.210 nan 0.000 0.569 144 P HA 0.055 nan 4.420 nan 0.000 0.268 144 P C 0.734 177.953 177.300 -0.134 0.000 1.205 144 P CA -0.175 62.873 63.100 -0.087 0.000 0.771 144 P CB 0.751 32.412 31.700 -0.066 0.000 0.858 145 I N 2.299 122.808 120.570 -0.102 0.000 2.315 145 I HA -0.303 3.860 4.170 -0.012 0.000 0.251 145 I C 2.031 178.032 176.117 -0.193 0.000 1.125 145 I CA 1.790 63.028 61.300 -0.102 0.000 1.392 145 I CB -0.250 37.688 38.000 -0.103 0.000 1.065 145 I HN 0.398 nan 8.210 nan 0.000 0.424 146 Q N -0.745 118.938 119.800 -0.195 0.000 2.170 146 Q HA -0.158 4.175 4.340 -0.012 0.000 0.203 146 Q C 2.257 178.131 176.000 -0.210 0.000 0.976 146 Q CA 1.768 57.442 55.803 -0.214 0.000 0.858 146 Q CB -0.126 28.519 28.738 -0.154 0.000 0.907 146 Q HN 0.460 nan 8.270 nan 0.000 0.433 147 V N 0.717 120.493 119.914 -0.230 0.000 2.407 147 V HA -0.201 3.912 4.120 -0.012 0.000 0.245 147 V C 2.138 178.093 176.094 -0.232 0.000 1.041 147 V CA 1.180 63.310 62.300 -0.283 0.000 1.040 147 V CB -0.424 31.046 31.823 -0.587 0.000 0.671 147 V HN 0.283 nan 8.190 nan 0.000 0.455 148 I N 0.045 120.500 120.570 -0.191 0.000 2.194 148 I HA -0.303 3.860 4.170 -0.012 0.000 0.246 148 I C 2.582 178.670 176.117 -0.049 0.000 1.093 148 I CA 1.722 62.975 61.300 -0.079 0.000 1.355 148 I CB -0.481 37.560 38.000 0.068 0.000 1.046 148 I HN 0.293 nan 8.210 nan 0.000 0.413 149 K N 0.332 120.641 120.400 -0.152 0.000 2.020 149 K HA -0.237 4.076 4.320 -0.012 0.000 0.212 149 K C 2.256 178.792 176.600 -0.107 0.000 1.050 149 K CA 2.117 58.276 56.287 -0.214 0.000 0.929 149 K CB -0.617 31.614 32.500 -0.449 0.000 0.714 149 K HN 0.434 nan 8.250 nan 0.000 0.443 150 C N 1.175 120.404 119.300 -0.118 0.000 2.413 150 C HA -0.123 4.330 4.460 -0.012 0.000 0.277 150 C C 2.648 177.606 174.990 -0.054 0.000 1.228 150 C CA 0.439 59.413 59.018 -0.073 0.000 1.731 150 C CB -1.026 26.676 27.740 -0.064 0.000 2.042 150 C HN 0.398 nan 8.230 nan 0.000 0.468 151 I N 1.027 121.558 120.570 -0.065 0.000 2.113 151 I HA -0.257 3.907 4.170 -0.012 0.000 0.242 151 I C 2.560 178.632 176.117 -0.075 0.000 1.064 151 I CA 1.668 62.930 61.300 -0.063 0.000 1.320 151 I CB -0.566 37.388 38.000 -0.077 0.000 1.028 151 I HN 0.277 nan 8.210 nan 0.000 0.406 152 I N 0.830 121.369 120.570 -0.053 0.000 2.208 152 I HA -0.316 3.847 4.170 -0.012 0.000 0.245 152 I C 2.576 178.675 176.117 -0.031 0.000 1.097 152 I CA 1.710 62.987 61.300 -0.038 0.000 1.363 152 I CB -1.050 37.004 38.000 0.091 0.000 1.051 152 I HN 0.337 nan 8.210 nan 0.000 0.413 153 K N 0.336 120.729 120.400 -0.012 0.000 2.097 153 K HA -0.179 4.134 4.320 -0.012 0.000 0.206 153 K C 2.413 178.935 176.600 -0.130 0.000 1.049 153 K CA 1.716 57.984 56.287 -0.032 0.000 0.933 153 K CB 0.013 32.496 32.500 -0.028 0.000 0.717 153 K HN 0.071 nan 8.250 nan 0.000 0.442 154 S N -0.214 115.413 115.700 -0.122 0.000 2.355 154 S HA -0.083 4.380 4.470 -0.012 0.000 0.222 154 S C 1.806 176.270 174.600 -0.226 0.000 1.031 154 S CA 1.249 59.358 58.200 -0.152 0.000 0.993 154 S CB -0.080 63.124 63.200 0.008 0.000 0.859 154 S HN 0.216 nan 8.310 nan 0.000 0.453 155 V N 2.230 122.015 119.914 -0.214 0.000 2.515 155 V HA -0.082 4.031 4.120 -0.012 0.000 0.250 155 V C 2.345 178.116 176.094 -0.538 0.000 1.058 155 V CA 0.984 63.084 62.300 -0.333 0.000 1.064 155 V CB -0.690 30.898 31.823 -0.392 0.000 0.675 155 V HN 0.357 nan 8.190 nan 0.000 0.461 156 L N 0.985 121.959 121.223 -0.415 0.000 2.043 156 L HA -0.169 4.164 4.340 -0.012 0.000 0.212 156 L C 2.278 179.069 176.870 -0.133 0.000 1.075 156 L CA 1.815 56.512 54.840 -0.237 0.000 0.752 156 L CB -1.441 40.592 42.059 -0.043 0.000 0.891 156 L HN 0.402 nan 8.230 nan 0.000 0.432 157 N N -1.178 117.350 118.700 -0.286 0.000 2.244 157 N HA -0.102 4.631 4.740 -0.012 0.000 0.183 157 N C 1.895 177.295 175.510 -0.184 0.000 1.016 157 N CA 1.222 54.028 53.050 -0.407 0.000 0.866 157 N CB -0.142 37.650 38.487 -1.158 0.000 0.980 157 N HN 0.272 nan 8.380 nan 0.000 0.430 158 S N 0.774 116.422 115.700 -0.087 0.000 2.356 158 S HA -0.006 4.457 4.470 -0.012 0.000 0.223 158 S C 1.849 176.629 174.600 0.300 0.000 1.032 158 S CA 0.725 59.041 58.200 0.193 0.000 1.005 158 S CB -0.465 62.850 63.200 0.192 0.000 0.867 158 S HN 0.333 nan 8.310 nan 0.000 0.449 159 F N 1.934 121.844 119.950 -0.067 0.000 2.091 159 F HA -0.200 4.321 4.527 -0.009 0.000 0.299 159 F C 2.883 178.503 175.800 -0.301 0.000 1.103 159 F CA 0.846 58.651 58.000 -0.326 0.000 1.228 159 F CB -0.437 38.469 39.000 -0.157 0.000 0.984 159 F HN 0.179 nan 8.300 nan 0.000 0.477 160 S N -0.522 115.276 115.700 0.163 0.000 2.374 160 S HA -0.289 4.175 4.470 -0.012 0.000 0.227 160 S C 1.589 176.291 174.600 0.170 0.000 1.037 160 S CA 1.684 59.977 58.200 0.156 0.000 1.024 160 S CB -0.730 62.553 63.200 0.138 0.000 0.861 160 S HN 0.470 nan 8.310 nan 0.000 0.456 161 Y N 2.951 123.303 120.300 0.086 0.000 2.109 161 Y HA -0.110 4.435 4.550 -0.008 0.000 0.285 161 Y C 2.088 178.040 175.900 0.086 0.000 1.131 161 Y CA 1.639 59.802 58.100 0.105 0.000 1.121 161 Y CB -0.540 38.009 38.460 0.149 0.000 0.987 161 Y HN 0.313 nan 8.280 nan 0.000 0.495 162 I N -1.622 118.986 120.570 0.064 0.000 2.179 162 I HA -0.282 3.881 4.170 -0.012 0.000 0.242 162 I C 2.129 178.244 176.117 -0.003 0.000 1.088 162 I CA 1.862 63.135 61.300 -0.046 0.000 1.357 162 I CB -0.952 37.137 38.000 0.148 0.000 1.051 162 I HN 0.149 nan 8.210 nan 0.000 0.409 163 H N 1.633 120.721 119.070 0.031 0.000 2.293 163 H HA -0.027 4.522 4.556 -0.011 0.000 0.300 163 H C 2.020 177.345 175.328 -0.005 0.000 1.082 163 H CA 1.880 57.928 56.048 0.002 0.000 1.308 163 H CB -0.709 29.056 29.762 0.005 0.000 1.375 163 H HN 0.449 nan 8.280 nan 0.000 0.495 164 N N 0.386 119.165 118.700 0.132 0.000 2.305 164 N HA -0.049 4.684 4.740 -0.012 0.000 0.179 164 N C 1.853 177.373 175.510 0.016 0.000 1.019 164 N CA 0.526 53.624 53.050 0.081 0.000 0.869 164 N CB 0.125 38.673 38.487 0.102 0.000 1.000 164 N HN 0.469 nan 8.380 nan 0.000 0.431 165 E N 0.165 120.333 120.200 -0.053 0.000 2.122 165 E HA 0.072 4.415 4.350 -0.012 0.000 0.190 165 E C 1.189 177.680 176.600 -0.181 0.000 0.977 165 E CA 0.697 57.027 56.400 -0.118 0.000 0.820 165 E CB 0.335 29.939 29.700 -0.160 0.000 0.770 165 E HN 0.031 nan 8.360 nan 0.000 0.462 166 K N 0.197 120.444 120.400 -0.255 0.000 2.367 166 K HA 0.069 4.382 4.320 -0.012 0.000 0.195 166 K C 0.245 176.854 176.600 0.015 0.000 1.060 166 K CA 0.058 56.240 56.287 -0.175 0.000 1.022 166 K CB 0.385 32.681 32.500 -0.340 0.000 0.894 166 K HN -0.016 nan 8.250 nan 0.000 0.540 167 N N 1.139 119.858 118.700 0.032 0.000 2.740 167 N HA -0.193 4.540 4.740 -0.012 0.000 0.248 167 N C -1.246 174.338 175.510 0.123 0.000 1.062 167 N CA 0.416 53.523 53.050 0.094 0.000 0.704 167 N CB -1.449 37.099 38.487 0.101 0.000 0.968 167 N HN 0.211 nan 8.380 nan 0.000 0.547 168 I N -0.184 120.425 120.570 0.064 0.000 2.465 168 I HA 0.306 4.469 4.170 -0.012 0.000 0.291 168 I C 0.182 176.370 176.117 0.119 0.000 1.014 168 I CA -1.003 60.286 61.300 -0.017 0.000 1.093 168 I CB 1.823 39.737 38.000 -0.144 0.000 1.267 168 I HN 0.235 nan 8.210 nan 0.000 0.431 169 C N 5.616 124.963 119.300 0.079 0.000 2.295 169 C HA 0.319 4.772 4.460 -0.012 0.000 0.331 169 C C 1.588 176.675 174.990 0.161 0.000 1.280 169 C CA -0.193 58.903 59.018 0.130 0.000 1.746 169 C CB -0.041 27.733 27.740 0.057 0.000 2.328 169 C HN 0.979 nan 8.230 nan 0.000 0.521 170 H N 3.161 122.309 119.070 0.130 0.000 2.299 170 H HA 0.017 4.565 4.556 -0.012 0.000 0.302 170 H C 1.878 177.252 175.328 0.077 0.000 1.078 170 H CA 2.473 58.601 56.048 0.133 0.000 1.323 170 H CB 0.054 29.881 29.762 0.109 0.000 1.381 170 H HN 0.866 nan 8.280 nan 0.000 0.498 171 R N -1.713 118.965 120.500 0.297 0.000 3.746 171 R HA -0.179 4.154 4.340 -0.012 0.000 0.465 171 R C -0.457 175.992 176.300 0.248 0.000 0.725 171 R CA 1.265 57.499 56.100 0.222 0.000 1.545 171 R CB -1.451 28.933 30.300 0.140 0.000 2.197 171 R HN 0.409 nan 8.270 nan 0.000 0.438 172 D N 0.647 121.314 120.400 0.445 0.000 2.945 172 D HA 0.190 4.823 4.640 -0.012 0.000 0.366 172 D C -0.769 175.556 176.300 0.043 0.000 1.352 172 D CA -0.050 54.090 54.000 0.233 0.000 0.810 172 D CB 0.706 41.599 40.800 0.154 0.000 1.170 172 D HN -0.053 nan 8.370 nan 0.000 0.461 173 V N 1.603 121.456 119.914 -0.102 0.000 2.521 173 V HA 0.251 4.364 4.120 -0.012 0.000 0.286 173 V C 0.406 176.318 176.094 -0.302 0.000 1.034 173 V CA 0.413 62.534 62.300 -0.299 0.000 1.045 173 V CB 0.894 32.695 31.823 -0.036 0.000 0.974 173 V HN 0.184 nan 8.190 nan 0.000 0.480 174 K N 5.264 125.436 120.400 -0.379 0.000 2.622 174 K HA 0.320 4.633 4.320 -0.012 0.000 0.273 174 K C -2.577 173.849 176.600 -0.291 0.000 0.957 174 K CA -1.185 54.745 56.287 -0.594 0.000 0.861 174 K CB 2.439 34.496 32.500 -0.738 0.000 1.405 174 K HN 0.169 nan 8.250 nan 0.000 0.406 175 P HA -0.183 nan 4.420 nan 0.000 0.216 175 P C 0.608 177.897 177.300 -0.020 0.000 1.150 175 P CA 1.514 64.594 63.100 -0.034 0.000 0.843 175 P CB 0.222 31.982 31.700 0.101 0.000 0.787 176 S N -0.858 114.829 115.700 -0.022 0.000 2.419 176 S HA -0.147 4.316 4.470 -0.012 0.000 0.235 176 S C 1.512 176.077 174.600 -0.058 0.000 1.019 176 S CA 1.333 59.517 58.200 -0.026 0.000 0.982 176 S CB -0.907 62.271 63.200 -0.036 0.000 0.789 176 S HN 0.234 nan 8.310 nan 0.000 0.490 177 N N 0.588 119.227 118.700 -0.102 0.000 2.336 177 N HA 0.281 5.014 4.740 -0.012 0.000 0.189 177 N C -0.300 175.143 175.510 -0.113 0.000 1.113 177 N CA 0.207 53.189 53.050 -0.113 0.000 0.858 177 N CB 0.113 38.513 38.487 -0.144 0.000 0.970 177 N HN 0.416 nan 8.380 nan 0.000 0.471 178 I N 1.579 122.092 120.570 -0.095 0.000 2.328 178 I HA 0.254 4.417 4.170 -0.012 0.000 0.287 178 I C -0.355 175.737 176.117 -0.041 0.000 1.012 178 I CA -0.322 60.933 61.300 -0.076 0.000 1.195 178 I CB 1.171 39.119 38.000 -0.088 0.000 1.350 178 I HN -0.293 nan 8.210 nan 0.000 0.464 179 L N 6.511 127.715 121.223 -0.033 0.000 2.334 179 L HA 0.674 5.007 4.340 -0.012 0.000 0.273 179 L C -0.446 176.414 176.870 -0.018 0.000 1.013 179 L CA -0.661 54.162 54.840 -0.028 0.000 0.816 179 L CB 2.102 44.136 42.059 -0.041 0.000 1.278 179 L HN 0.599 nan 8.230 nan 0.000 0.431 180 M N 2.492 122.078 119.600 -0.023 0.000 2.395 180 M HA 0.321 4.794 4.480 -0.012 0.000 0.307 180 M C -1.288 174.974 176.300 -0.064 0.000 1.091 180 M CA -0.652 54.639 55.300 -0.014 0.000 0.919 180 M CB 2.080 34.701 32.600 0.035 0.000 1.662 180 M HN 0.668 nan 8.290 nan 0.000 0.440 181 D N 3.180 123.536 120.400 -0.074 0.000 2.466 181 D HA 0.192 4.825 4.640 -0.012 0.000 0.262 181 D C 0.140 176.351 176.300 -0.148 0.000 1.177 181 D CA -0.477 53.444 54.000 -0.131 0.000 1.035 181 D CB 0.646 41.372 40.800 -0.123 0.000 1.105 181 D HN 0.739 nan 8.370 nan 0.000 0.551 182 K N -0.636 119.605 120.400 -0.264 0.000 2.574 182 K HA 0.022 4.335 4.320 -0.012 0.000 0.193 182 K C 0.483 176.935 176.600 -0.246 0.000 1.035 182 K CA 0.791 56.840 56.287 -0.398 0.000 0.982 182 K CB -0.462 31.445 32.500 -0.989 0.000 0.795 182 K HN 0.298 nan 8.250 nan 0.000 0.491 183 N N -0.018 118.590 118.700 -0.153 0.000 2.294 183 N HA 0.059 4.792 4.740 -0.012 0.000 0.186 183 N C -0.134 175.347 175.510 -0.047 0.000 1.107 183 N CA 0.014 53.001 53.050 -0.105 0.000 0.884 183 N CB 1.120 39.542 38.487 -0.107 0.000 1.030 183 N HN 0.274 nan 8.380 nan 0.000 0.482 184 G N 0.892 109.681 108.800 -0.018 0.000 2.990 184 G HA2 0.353 4.306 3.960 -0.012 0.000 0.300 184 G HA3 0.353 4.306 3.960 -0.012 0.000 0.300 184 G C -0.633 174.270 174.900 0.005 0.000 1.498 184 G CA -0.537 44.554 45.100 -0.014 0.000 1.074 184 G HN 0.027 nan 8.290 nan 0.000 0.542 185 R N 0.638 121.129 120.500 -0.015 0.000 2.582 185 R HA 0.472 4.805 4.340 -0.012 0.000 0.271 185 R C -0.580 175.729 176.300 0.015 0.000 1.078 185 R CA -0.468 55.633 56.100 0.001 0.000 1.127 185 R CB 1.875 32.158 30.300 -0.028 0.000 1.038 185 R HN 0.247 nan 8.270 nan 0.000 0.500 186 V N 2.867 122.809 119.914 0.047 0.000 2.409 186 V HA 0.287 4.400 4.120 -0.012 0.000 0.291 186 V C -0.431 175.708 176.094 0.075 0.000 1.020 186 V CA -0.641 61.686 62.300 0.046 0.000 0.848 186 V CB 1.633 33.477 31.823 0.036 0.000 0.990 186 V HN 0.654 nan 8.190 nan 0.000 0.430 187 K N 3.674 124.102 120.400 0.048 0.000 2.316 187 K HA 0.629 4.942 4.320 -0.012 0.000 0.251 187 K C -1.067 175.561 176.600 0.048 0.000 0.934 187 K CA -0.860 55.473 56.287 0.075 0.000 0.802 187 K CB 2.355 34.896 32.500 0.068 0.000 1.171 187 K HN 0.462 nan 8.250 nan 0.000 0.426 188 L N 2.340 123.613 121.223 0.083 0.000 2.331 188 L HA 0.368 4.701 4.340 -0.012 0.000 0.278 188 L C -0.445 176.429 176.870 0.006 0.000 1.106 188 L CA 0.756 55.612 54.840 0.027 0.000 0.824 188 L CB 0.807 42.919 42.059 0.088 0.000 1.142 188 L HN 0.792 nan 8.230 nan 0.000 0.443 189 S N 2.781 118.411 115.700 -0.117 0.000 2.661 189 S HA 0.662 5.125 4.470 -0.012 0.000 0.285 189 S C -0.838 173.592 174.600 -0.284 0.000 1.138 189 S CA -0.579 57.517 58.200 -0.174 0.000 0.855 189 S CB 1.431 64.561 63.200 -0.116 0.000 1.136 189 S HN 0.871 nan 8.310 nan 0.000 0.484 190 D N -0.216 120.020 120.400 -0.274 0.000 4.621 190 D HA -0.163 4.470 4.640 -0.012 0.000 0.241 190 D C -0.998 175.031 176.300 -0.452 0.000 1.065 190 D CA 0.429 54.309 54.000 -0.200 0.000 1.247 190 D CB -1.275 39.466 40.800 -0.098 0.000 0.793 190 D HN 0.557 nan 8.370 nan 0.000 0.391 191 F N 1.167 121.063 119.950 -0.089 0.000 2.819 191 F HA 0.370 4.891 4.527 -0.012 0.000 0.294 191 F C 2.159 177.879 175.800 -0.134 0.000 1.166 191 F CA 0.055 57.924 58.000 -0.219 0.000 1.374 191 F CB 0.784 39.707 39.000 -0.127 0.000 0.956 191 F HN 0.387 nan 8.300 nan 0.000 0.509 192 G N -0.434 108.384 108.800 0.030 0.000 2.534 192 G HA2 -0.112 3.841 3.960 -0.012 0.000 0.217 192 G HA3 -0.112 3.841 3.960 -0.012 0.000 0.217 192 G C 1.411 176.321 174.900 0.016 0.000 1.128 192 G CA 0.587 45.727 45.100 0.067 0.000 0.784 192 G HN 0.225 nan 8.290 nan 0.000 0.542 193 E N 0.278 120.456 120.200 -0.036 0.000 2.562 193 E HA 0.135 4.478 4.350 -0.012 0.000 0.214 193 E C 0.389 176.970 176.600 -0.032 0.000 0.979 193 E CA -0.066 56.321 56.400 -0.023 0.000 1.002 193 E CB 0.747 30.446 29.700 -0.002 0.000 1.048 193 E HN 0.180 nan 8.360 nan 0.000 0.488 194 S N 2.013 117.673 115.700 -0.067 0.000 2.585 194 S HA 0.224 4.687 4.470 -0.012 0.000 0.273 194 S C 0.289 174.842 174.600 -0.078 0.000 1.339 194 S CA -0.116 58.055 58.200 -0.049 0.000 1.028 194 S CB 0.734 63.951 63.200 0.028 0.000 0.906 194 S HN 0.166 nan 8.310 nan 0.000 0.528 195 E N 0.300 120.441 120.200 -0.097 0.000 2.412 195 E HA 0.343 4.686 4.350 -0.012 0.000 0.279 195 E C -1.699 174.795 176.600 -0.175 0.000 0.984 195 E CA -0.952 55.363 56.400 -0.140 0.000 0.788 195 E CB 0.586 30.265 29.700 -0.034 0.000 1.277 195 E HN 0.511 nan 8.360 nan 0.000 0.455 196 Y N 1.059 121.354 120.300 -0.008 0.000 2.511 196 Y HA 0.110 4.653 4.550 -0.011 0.000 0.332 196 Y C 0.835 176.728 175.900 -0.010 0.000 1.177 196 Y CA 0.042 58.133 58.100 -0.014 0.000 1.422 196 Y CB 0.600 39.041 38.460 -0.032 0.000 1.271 196 Y HN 0.240 nan 8.280 nan 0.000 0.550 197 M N 2.914 122.602 119.600 0.148 0.000 2.255 197 M HA 0.368 4.841 4.480 -0.012 0.000 0.336 197 M C -0.926 175.409 176.300 0.059 0.000 1.135 197 M CA -0.577 54.767 55.300 0.074 0.000 1.145 197 M CB 0.949 33.574 32.600 0.042 0.000 1.473 197 M HN 0.277 nan 8.290 nan 0.000 0.462 198 V N 2.325 122.253 119.914 0.024 0.000 2.378 198 V HA 0.188 4.301 4.120 -0.012 0.000 0.288 198 V C -0.530 175.559 176.094 -0.009 0.000 1.016 198 V CA -0.598 61.704 62.300 0.004 0.000 0.840 198 V CB 1.323 33.142 31.823 -0.007 0.000 0.994 198 V HN 0.943 nan 8.190 nan 0.000 0.431 199 D N 4.465 124.859 120.400 -0.009 0.000 2.708 199 D HA -0.176 4.457 4.640 -0.012 0.000 0.236 199 D C 0.754 177.045 176.300 -0.015 0.000 1.146 199 D CA 0.905 54.896 54.000 -0.014 0.000 0.662 199 D CB -0.546 40.241 40.800 -0.021 0.000 1.059 199 D HN 0.856 nan 8.370 nan 0.000 0.428 200 K N -2.461 117.934 120.400 -0.009 0.000 3.230 200 K HA -0.224 4.089 4.320 -0.012 0.000 0.285 200 K C 0.194 176.782 176.600 -0.020 0.000 1.196 200 K CA 1.094 57.370 56.287 -0.018 0.000 0.838 200 K CB -1.535 30.950 32.500 -0.025 0.000 1.262 200 K HN 0.501 nan 8.250 nan 0.000 0.492 201 K N 0.035 120.429 120.400 -0.010 0.000 2.482 201 K HA 0.676 4.989 4.320 -0.012 0.000 0.257 201 K C 0.110 176.715 176.600 0.009 0.000 0.969 201 K CA -0.989 55.295 56.287 -0.006 0.000 0.842 201 K CB 1.812 34.289 32.500 -0.037 0.000 1.359 201 K HN 0.149 nan 8.250 nan 0.000 0.441 202 I N -1.833 118.760 120.570 0.038 0.000 2.785 202 I HA 0.507 4.670 4.170 -0.012 0.000 0.302 202 I C -0.879 175.252 176.117 0.023 0.000 1.069 202 I CA -1.135 60.193 61.300 0.047 0.000 1.045 202 I CB 1.859 39.914 38.000 0.093 0.000 1.236 202 I HN 0.211 nan 8.210 nan 0.000 0.429 203 K N 2.762 123.151 120.400 -0.017 0.000 2.234 203 K HA 0.524 4.837 4.320 -0.012 0.000 0.282 203 K C 0.422 176.992 176.600 -0.051 0.000 1.039 203 K CA -0.320 55.931 56.287 -0.059 0.000 0.928 203 K CB 1.554 34.011 32.500 -0.071 0.000 1.039 203 K HN 0.887 nan 8.250 nan 0.000 0.470 204 G N 0.349 109.130 108.800 -0.031 0.000 2.494 204 G HA2 0.137 4.090 3.960 -0.012 0.000 0.270 204 G HA3 0.137 4.090 3.960 -0.012 0.000 0.270 204 G C -0.311 174.230 174.900 -0.597 0.000 1.423 204 G CA -0.257 44.576 45.100 -0.446 0.000 1.055 204 G HN 0.646 nan 8.290 nan 0.000 0.536 205 S N -1.434 113.608 115.700 -1.097 0.000 3.391 205 S HA -0.163 4.300 4.470 -0.012 0.000 0.458 205 S C -0.031 174.456 174.600 -0.189 0.000 0.812 205 S CA 1.275 59.185 58.200 -0.484 0.000 1.366 205 S CB -0.922 62.116 63.200 -0.271 0.000 0.943 205 S HN 1.074 nan 8.310 nan 0.000 0.680 206 R N 1.396 121.863 120.500 -0.054 0.000 2.907 206 R HA 0.534 4.867 4.340 -0.012 0.000 0.246 206 R C 0.159 176.509 176.300 0.084 0.000 1.082 206 R CA 0.200 56.303 56.100 0.004 0.000 1.003 206 R CB 0.824 31.113 30.300 -0.019 0.000 1.261 206 R HN 1.807 nan 8.270 nan 0.000 0.474 207 G N 0.930 109.746 108.800 0.025 0.000 2.342 207 G HA2 -0.151 3.802 3.960 -0.012 0.000 0.220 207 G HA3 -0.151 3.802 3.960 -0.012 0.000 0.220 207 G C -1.262 173.621 174.900 -0.029 0.000 1.243 207 G CA -0.485 44.640 45.100 0.042 0.000 1.083 207 G HN 0.501 nan 8.290 nan 0.000 0.500 208 T N 1.235 115.818 114.554 0.048 0.000 2.771 208 T HA 0.483 4.826 4.350 -0.012 0.000 0.291 208 T C 1.189 176.030 174.700 0.235 0.000 0.954 208 T CA 0.081 62.225 62.100 0.074 0.000 1.045 208 T CB 1.084 70.055 68.868 0.172 0.000 0.917 208 T HN 0.437 nan 8.240 nan 0.000 0.484 209 Y N 2.084 122.577 120.300 0.321 0.000 2.062 209 Y HA -0.247 4.296 4.550 -0.012 0.000 0.276 209 Y C 2.550 178.681 175.900 0.384 0.000 1.189 209 Y CA 1.726 60.068 58.100 0.404 0.000 1.130 209 Y CB -0.330 38.423 38.460 0.488 0.000 0.959 209 Y HN 0.687 nan 8.280 nan 0.000 0.499 210 E N -0.891 119.607 120.200 0.497 0.000 2.494 210 E HA -0.057 4.286 4.350 -0.012 0.000 0.193 210 E C 0.566 177.196 176.600 0.050 0.000 1.074 210 E CA 0.523 57.087 56.400 0.273 0.000 0.867 210 E CB -0.576 29.207 29.700 0.137 0.000 0.924 210 E HN 0.498 nan 8.360 nan 0.000 0.502 211 F N 0.618 120.746 119.950 0.296 0.000 2.682 211 F HA 0.357 4.877 4.527 -0.012 0.000 0.308 211 F C 0.950 176.935 175.800 0.307 0.000 1.093 211 F CA -0.332 57.850 58.000 0.303 0.000 1.244 211 F CB 0.295 39.405 39.000 0.183 0.000 1.052 211 F HN -0.144 nan 8.300 nan 0.000 0.573 212 M N 2.879 122.636 119.600 0.262 0.000 2.235 212 M HA 0.238 4.711 4.480 -0.012 0.000 0.351 212 M C -2.200 173.752 176.300 -0.579 0.000 1.178 212 M CA -1.612 53.564 55.300 -0.207 0.000 1.143 212 M CB 0.705 33.204 32.600 -0.170 0.000 1.530 212 M HN -0.252 nan 8.290 nan 0.000 0.461 213 P HA 0.257 nan 4.420 nan 0.000 0.278 213 P C -2.507 174.194 177.300 -0.999 0.000 1.258 213 P CA -1.505 60.578 63.100 -1.694 0.000 0.811 213 P CB 0.022 30.978 31.700 -1.241 0.000 1.063 214 P HA -0.170 nan 4.420 nan 0.000 0.218 214 P C 1.074 178.329 177.300 -0.074 0.000 1.148 214 P CA 1.637 64.572 63.100 -0.275 0.000 0.822 214 P CB -0.165 31.342 31.700 -0.322 0.000 0.784 215 E N -1.011 119.051 120.200 -0.229 0.000 2.204 215 E HA -0.145 4.198 4.350 -0.012 0.000 0.195 215 E C 1.671 178.254 176.600 -0.027 0.000 0.990 215 E CA 0.865 57.241 56.400 -0.040 0.000 0.821 215 E CB -1.125 28.615 29.700 0.067 0.000 0.750 215 E HN 0.364 nan 8.360 nan 0.000 0.477 216 F N -0.469 119.039 119.950 -0.737 0.000 2.408 216 F HA -0.101 4.419 4.527 -0.013 0.000 0.300 216 F C 0.817 176.150 175.800 -0.779 0.000 1.090 216 F CA 0.124 57.541 58.000 -0.973 0.000 1.427 216 F CB 0.031 38.297 39.000 -1.223 0.000 1.070 216 F HN 0.036 nan 8.300 nan 0.000 0.549 217 F N -0.344 119.567 119.950 -0.065 0.000 2.639 217 F HA 0.127 4.648 4.527 -0.010 0.000 0.300 217 F C 1.086 176.867 175.800 -0.032 0.000 1.109 217 F CA -0.486 57.462 58.000 -0.087 0.000 1.335 217 F CB -0.384 38.509 39.000 -0.178 0.000 1.014 217 F HN -0.204 nan 8.300 nan 0.000 0.537 218 S N -0.899 114.874 115.700 0.120 0.000 2.753 218 S HA 0.295 4.758 4.470 -0.012 0.000 0.302 218 S C 1.121 175.768 174.600 0.078 0.000 1.104 218 S CA -0.755 57.506 58.200 0.102 0.000 0.968 218 S CB 0.541 63.805 63.200 0.107 0.000 1.278 218 S HN 0.201 nan 8.310 nan 0.000 0.549 219 N N 0.800 119.532 118.700 0.053 0.000 2.309 219 N HA -0.038 4.695 4.740 -0.012 0.000 0.182 219 N C -0.303 175.209 175.510 0.004 0.000 1.018 219 N CA 0.652 53.715 53.050 0.023 0.000 0.876 219 N CB -0.233 38.259 38.487 0.009 0.000 0.972 219 N HN 0.572 nan 8.380 nan 0.000 0.434 220 E N 1.029 121.242 120.200 0.021 0.000 2.392 220 E HA 0.042 4.385 4.350 -0.012 0.000 0.264 220 E C 0.967 177.438 176.600 -0.215 0.000 1.024 220 E CA 0.012 56.361 56.400 -0.085 0.000 0.903 220 E CB 1.062 30.720 29.700 -0.071 0.000 0.963 220 E HN 0.254 nan 8.360 nan 0.000 0.432 221 S N 0.505 116.015 115.700 -0.316 0.000 2.483 221 S HA 0.119 4.582 4.470 -0.012 0.000 0.221 221 S C 0.674 174.909 174.600 -0.608 0.000 1.030 221 S CA -0.245 57.751 58.200 -0.340 0.000 0.925 221 S CB 0.468 63.547 63.200 -0.201 0.000 0.795 221 S HN 0.226 nan 8.310 nan 0.000 0.511 222 S N 0.259 115.498 115.700 -0.768 0.000 2.570 222 S HA 0.762 5.225 4.470 -0.012 0.000 0.286 222 S C -1.638 172.428 174.600 -0.889 0.000 1.099 222 S CA -0.751 56.995 58.200 -0.756 0.000 0.913 222 S CB 1.236 64.242 63.200 -0.323 0.000 1.085 222 S HN 0.420 nan 8.310 nan 0.000 0.480 223 Y N 0.302 120.593 120.300 -0.015 0.000 2.553 223 Y HA 0.457 5.002 4.550 -0.009 0.000 0.347 223 Y C 0.048 175.954 175.900 0.010 0.000 1.019 223 Y CA -1.158 56.960 58.100 0.030 0.000 1.032 223 Y CB 1.171 39.720 38.460 0.149 0.000 1.284 223 Y HN 0.662 nan 8.280 nan 0.000 0.466 224 N N 0.614 119.399 118.700 0.141 0.000 2.420 224 N HA 0.183 4.916 4.740 -0.012 0.000 0.262 224 N C 1.127 176.651 175.510 0.023 0.000 1.144 224 N CA 0.577 53.653 53.050 0.044 0.000 0.952 224 N CB 0.969 39.461 38.487 0.009 0.000 1.081 224 N HN 0.913 nan 8.380 nan 0.000 0.480 225 G N 2.960 111.746 108.800 -0.022 0.000 2.476 225 G HA2 -0.340 3.613 3.960 -0.012 0.000 0.218 225 G HA3 -0.340 3.613 3.960 -0.012 0.000 0.218 225 G C 1.367 176.127 174.900 -0.235 0.000 1.164 225 G CA 0.999 46.054 45.100 -0.074 0.000 0.768 225 G HN 0.708 nan 8.290 nan 0.000 0.560 226 A N 0.686 123.263 122.820 -0.406 0.000 1.858 226 A HA -0.032 4.281 4.320 -0.012 0.000 0.216 226 A C 2.400 179.844 177.584 -0.233 0.000 1.190 226 A CA 2.134 53.793 52.037 -0.630 0.000 0.617 226 A CB -0.342 18.357 19.000 -0.500 0.000 0.827 226 A HN 0.231 nan 8.150 nan 0.000 0.443 227 K N -0.124 120.214 120.400 -0.103 0.000 2.103 227 K HA -0.083 4.230 4.320 -0.012 0.000 0.207 227 K C 2.006 178.635 176.600 0.048 0.000 1.048 227 K CA 1.265 57.550 56.287 -0.003 0.000 0.930 227 K CB -1.068 31.437 32.500 0.008 0.000 0.716 227 K HN 0.368 nan 8.250 nan 0.000 0.444 228 V N 2.151 122.068 119.914 0.004 0.000 2.223 228 V HA -0.259 3.854 4.120 -0.012 0.000 0.244 228 V C 1.879 178.030 176.094 0.095 0.000 1.045 228 V CA 2.079 64.379 62.300 0.001 0.000 1.000 228 V CB -0.449 31.374 31.823 -0.000 0.000 0.635 228 V HN 0.240 nan 8.190 nan 0.000 0.445 229 D N -0.106 120.303 120.400 0.015 0.000 2.133 229 D HA -0.166 4.467 4.640 -0.012 0.000 0.195 229 D C 2.088 178.561 176.300 0.289 0.000 0.997 229 D CA 1.267 55.269 54.000 0.004 0.000 0.840 229 D CB -0.236 40.285 40.800 -0.465 0.000 0.947 229 D HN 0.260 nan 8.370 nan 0.000 0.452 230 I N 0.484 121.231 120.570 0.295 0.000 2.127 230 I HA -0.253 3.910 4.170 -0.012 0.000 0.241 230 I C 2.462 178.860 176.117 0.467 0.000 1.075 230 I CA 0.891 62.475 61.300 0.474 0.000 1.334 230 I CB -1.301 36.834 38.000 0.227 0.000 1.040 230 I HN 0.328 nan 8.210 nan 0.000 0.405 231 W N 2.344 123.744 121.300 0.168 0.000 2.302 231 W HA -0.297 4.356 4.660 -0.012 0.000 0.320 231 W C 2.564 179.175 176.519 0.153 0.000 1.241 231 W CA 2.319 59.739 57.345 0.126 0.000 1.264 231 W CB -0.559 28.908 29.460 0.012 0.000 1.154 231 W HN 0.115 nan 8.180 nan 0.000 0.483 232 S N 1.267 117.203 115.700 0.394 0.000 2.382 232 S HA -0.227 4.236 4.470 -0.012 0.000 0.228 232 S C 1.689 176.402 174.600 0.188 0.000 1.027 232 S CA 1.491 59.900 58.200 0.348 0.000 0.991 232 S CB -0.799 62.623 63.200 0.369 0.000 0.823 232 S HN 0.273 nan 8.310 nan 0.000 0.469 233 L N 2.117 123.451 121.223 0.186 0.000 2.141 233 L HA 0.078 4.411 4.340 -0.012 0.000 0.209 233 L C 2.175 178.876 176.870 -0.282 0.000 1.094 233 L CA 1.548 56.388 54.840 -0.001 0.000 0.763 233 L CB -1.210 40.899 42.059 0.084 0.000 0.908 233 L HN 0.290 nan 8.230 nan 0.000 0.437 234 G N 0.061 108.714 108.800 -0.245 0.000 2.421 234 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.216 234 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.216 234 G C 1.511 176.134 174.900 -0.461 0.000 1.171 234 G CA 1.016 45.838 45.100 -0.463 0.000 0.775 234 G HN 0.357 nan 8.290 nan 0.000 0.543 235 I N 1.025 121.334 120.570 -0.436 0.000 2.163 235 I HA -0.174 3.989 4.170 -0.012 0.000 0.243 235 I C 2.997 179.036 176.117 -0.129 0.000 1.085 235 I CA 0.805 61.895 61.300 -0.350 0.000 1.347 235 I CB -1.488 36.276 38.000 -0.392 0.000 1.044 235 I HN 0.187 nan 8.210 nan 0.000 0.408 236 C N 0.793 120.093 119.300 0.000 0.000 2.398 236 C HA -0.201 4.252 4.460 -0.012 0.000 0.276 236 C C 2.969 177.828 174.990 -0.219 0.000 1.222 236 C CA 0.639 59.629 59.018 -0.047 0.000 1.746 236 C CB -1.256 26.434 27.740 -0.084 0.000 2.039 236 C HN 0.497 nan 8.230 nan 0.000 0.470 237 L N -0.805 120.199 121.223 -0.365 0.000 2.046 237 L HA -0.204 4.129 4.340 -0.012 0.000 0.208 237 L C 2.537 179.015 176.870 -0.653 0.000 1.077 237 L CA 1.939 56.444 54.840 -0.559 0.000 0.747 237 L CB -0.607 40.992 42.059 -0.767 0.000 0.896 237 L HN 0.450 nan 8.230 nan 0.000 0.432 238 Y N -0.372 119.596 120.300 -0.553 0.000 2.165 238 Y HA -0.268 4.275 4.550 -0.012 0.000 0.286 238 Y C 2.334 178.162 175.900 -0.120 0.000 1.155 238 Y CA 1.860 59.773 58.100 -0.312 0.000 1.164 238 Y CB -0.178 38.126 38.460 -0.260 0.000 0.978 238 Y HN -0.085 nan 8.280 nan 0.000 0.513 239 V N 0.348 120.222 119.914 -0.066 0.000 2.427 239 V HA -0.361 3.752 4.120 -0.012 0.000 0.248 239 V C 2.294 178.289 176.094 -0.164 0.000 1.051 239 V CA 2.198 64.381 62.300 -0.194 0.000 1.048 239 V CB -0.541 30.969 31.823 -0.522 0.000 0.666 239 V HN 0.487 nan 8.190 nan 0.000 0.456 240 M N -1.518 117.981 119.600 -0.168 0.000 2.229 240 M HA -0.113 4.360 4.480 -0.012 0.000 0.264 240 M C 2.182 178.538 176.300 0.093 0.000 1.063 240 M CA 1.966 57.233 55.300 -0.055 0.000 1.114 240 M CB -0.438 32.110 32.600 -0.087 0.000 1.387 240 M HN 0.315 nan 8.290 nan 0.000 0.420 241 F N -1.123 118.658 119.950 -0.283 0.000 2.084 241 F HA -0.236 4.284 4.527 -0.011 0.000 0.296 241 F C 1.580 177.011 175.800 -0.615 0.000 1.111 241 F CA 0.939 58.586 58.000 -0.589 0.000 1.224 241 F CB -0.070 38.297 39.000 -1.056 0.000 0.991 241 F HN 0.094 nan 8.300 nan 0.000 0.471 242 Y N -1.758 118.584 120.300 0.070 0.000 2.453 242 Y HA 0.193 4.736 4.550 -0.012 0.000 0.247 242 Y C 0.289 176.423 175.900 0.389 0.000 1.124 242 Y CA -0.464 57.717 58.100 0.135 0.000 1.243 242 Y CB 0.098 38.560 38.460 0.003 0.000 1.213 242 Y HN -0.032 nan 8.280 nan 0.000 0.523 243 N N 0.510 119.438 118.700 0.379 0.000 2.747 243 N HA -0.154 4.579 4.740 -0.012 0.000 0.249 243 N C -1.175 174.761 175.510 0.710 0.000 1.107 243 N CA 0.711 53.956 53.050 0.324 0.000 0.707 243 N CB -1.436 36.985 38.487 -0.111 0.000 1.054 243 N HN 0.180 nan 8.380 nan 0.000 0.555 244 V N -0.675 119.560 119.914 0.536 0.000 3.147 244 V HA 0.417 4.531 4.120 -0.012 0.000 0.299 244 V C -0.232 176.104 176.094 0.404 0.000 1.302 244 V CA -0.885 61.777 62.300 0.603 0.000 1.015 244 V CB 2.683 34.807 31.823 0.503 0.000 1.086 244 V HN -0.126 nan 8.190 nan 0.000 0.437 245 V N 6.167 126.308 119.914 0.378 0.000 2.732 245 V HA 0.254 4.367 4.120 -0.012 0.000 0.297 245 V C -1.504 174.525 176.094 -0.109 0.000 1.060 245 V CA -1.002 61.367 62.300 0.114 0.000 1.038 245 V CB 1.409 33.289 31.823 0.094 0.000 1.003 245 V HN 0.828 nan 8.190 nan 0.000 0.481 246 P HA -0.123 nan 4.420 nan 0.000 0.211 246 P C 1.089 177.985 177.300 -0.673 0.000 0.969 246 P CA 1.481 63.817 63.100 -1.273 0.000 0.938 246 P CB -0.021 30.509 31.700 -1.949 0.000 0.603 247 F N -1.463 118.297 119.950 -0.317 0.000 2.698 247 F HA 0.212 4.731 4.527 -0.012 0.000 0.295 247 F C 0.924 176.657 175.800 -0.111 0.000 1.124 247 F CA -0.380 57.510 58.000 -0.183 0.000 1.426 247 F CB -2.116 36.797 39.000 -0.145 0.000 1.120 247 F HN -0.194 nan 8.300 nan 0.000 0.583 248 S N 2.062 117.954 115.700 0.320 0.000 3.869 248 S HA 0.461 4.924 4.470 -0.012 0.000 0.241 248 S C -0.169 174.503 174.600 0.120 0.000 1.363 248 S CA -0.388 57.946 58.200 0.223 0.000 0.894 248 S CB -0.828 62.527 63.200 0.258 0.000 1.519 248 S HN 0.346 nan 8.310 nan 0.000 0.470 249 L N 2.968 124.247 121.223 0.094 0.000 2.828 249 L HA 0.317 4.650 4.340 -0.012 0.000 0.233 249 L C 0.680 177.596 176.870 0.077 0.000 1.250 249 L CA -0.727 54.168 54.840 0.092 0.000 1.125 249 L CB -0.447 41.649 42.059 0.062 0.000 1.432 249 L HN 0.569 nan 8.230 nan 0.000 0.444 250 K N -0.044 120.405 120.400 0.081 0.000 2.076 250 K HA -0.357 3.956 4.320 -0.012 0.000 0.110 250 K C 1.257 177.865 176.600 0.014 0.000 1.313 250 K CA 1.763 58.083 56.287 0.055 0.000 0.536 250 K CB -0.860 31.694 32.500 0.089 0.000 0.519 250 K HN 0.300 nan 8.250 nan 0.000 0.982 251 I N -1.935 118.645 120.570 0.017 0.000 4.895 251 I HA -0.448 3.715 4.170 -0.012 0.000 0.039 251 I C 0.879 176.969 176.117 -0.046 0.000 0.635 251 I CA 1.996 63.292 61.300 -0.007 0.000 0.271 251 I CB -1.448 36.548 38.000 -0.008 0.000 0.354 251 I HN 0.678 nan 8.210 nan 0.000 0.150 252 S N 1.099 116.759 115.700 -0.066 0.000 2.508 252 S HA 0.580 5.043 4.470 -0.012 0.000 0.284 252 S C 0.600 175.097 174.600 -0.170 0.000 1.192 252 S CA -0.822 57.310 58.200 -0.113 0.000 1.070 252 S CB 1.356 64.500 63.200 -0.094 0.000 1.004 252 S HN 0.378 nan 8.310 nan 0.000 0.493 253 L N 4.568 125.614 121.223 -0.295 0.000 2.270 253 L HA 0.003 4.336 4.340 -0.012 0.000 0.210 253 L C 2.154 178.742 176.870 -0.469 0.000 1.104 253 L CA 0.586 55.118 54.840 -0.513 0.000 0.804 253 L CB -0.565 40.917 42.059 -0.962 0.000 0.937 253 L HN 0.577 nan 8.230 nan 0.000 0.450 254 V N 0.219 119.947 119.914 -0.310 0.000 2.282 254 V HA -0.335 3.778 4.120 -0.012 0.000 0.249 254 V C 2.553 178.579 176.094 -0.112 0.000 1.057 254 V CA 2.154 64.353 62.300 -0.168 0.000 1.032 254 V CB -0.699 31.057 31.823 -0.112 0.000 0.645 254 V HN 0.559 nan 8.190 nan 0.000 0.447 255 E N 0.409 120.542 120.200 -0.111 0.000 2.065 255 E HA -0.304 4.039 4.350 -0.012 0.000 0.201 255 E C 2.225 178.778 176.600 -0.079 0.000 1.016 255 E CA 2.302 58.653 56.400 -0.081 0.000 0.818 255 E CB -0.231 29.430 29.700 -0.065 0.000 0.749 255 E HN 0.492 nan 8.360 nan 0.000 0.453 256 L N 0.268 121.450 121.223 -0.069 0.000 1.976 256 L HA -0.118 4.215 4.340 -0.012 0.000 0.209 256 L C 2.365 179.237 176.870 0.003 0.000 1.071 256 L CA 1.881 56.721 54.840 0.000 0.000 0.746 256 L CB -1.039 41.067 42.059 0.078 0.000 0.890 256 L HN 0.211 nan 8.230 nan 0.000 0.432 257 F N -0.405 119.370 119.950 -0.292 0.000 2.234 257 F HA -0.180 4.340 4.527 -0.010 0.000 0.299 257 F C 2.175 177.642 175.800 -0.555 0.000 1.087 257 F CA 0.528 58.226 58.000 -0.504 0.000 1.340 257 F CB -0.287 38.596 39.000 -0.195 0.000 1.031 257 F HN 0.297 nan 8.300 nan 0.000 0.500 258 N N 0.457 119.070 118.700 -0.145 0.000 2.331 258 N HA -0.106 4.628 4.740 -0.012 0.000 0.180 258 N C 1.232 176.592 175.510 -0.250 0.000 1.019 258 N CA 0.604 53.549 53.050 -0.175 0.000 0.881 258 N CB -0.329 38.097 38.487 -0.101 0.000 0.972 258 N HN 0.258 nan 8.380 nan 0.000 0.435 259 N N 1.169 119.686 118.700 -0.304 0.000 2.131 259 N HA 0.060 4.793 4.740 -0.012 0.000 0.190 259 N C 1.885 177.002 175.510 -0.656 0.000 1.055 259 N CA 0.434 53.252 53.050 -0.385 0.000 0.853 259 N CB -0.674 37.621 38.487 -0.319 0.000 1.035 259 N HN 0.090 nan 8.380 nan 0.000 0.440 260 I N 1.475 121.422 120.570 -1.037 0.000 2.661 260 I HA -0.473 3.690 4.170 -0.012 0.000 0.221 260 I C 2.315 178.032 176.117 -0.667 0.000 0.909 260 I CA 2.308 62.882 61.300 -1.210 0.000 1.212 260 I CB -0.594 36.846 38.000 -0.934 0.000 0.929 260 I HN 0.358 nan 8.210 nan 0.000 0.375 261 R N 0.742 120.919 120.500 -0.539 0.000 2.241 261 R HA -0.098 4.235 4.340 -0.012 0.000 0.224 261 R C 1.717 177.910 176.300 -0.177 0.000 1.101 261 R CA 1.836 57.764 56.100 -0.286 0.000 0.995 261 R CB -0.755 29.418 30.300 -0.212 0.000 0.870 261 R HN 0.636 nan 8.270 nan 0.000 0.463 262 T N -2.916 111.515 114.554 -0.204 0.000 2.999 262 T HA 0.200 4.543 4.350 -0.012 0.000 0.247 262 T C 0.690 175.349 174.700 -0.068 0.000 1.012 262 T CA -0.371 61.661 62.100 -0.113 0.000 1.048 262 T CB 0.278 69.079 68.868 -0.111 0.000 1.020 262 T HN -0.002 nan 8.240 nan 0.000 0.478 263 K N 2.372 122.708 120.400 -0.108 0.000 2.276 263 K HA 0.311 4.624 4.320 -0.012 0.000 0.283 263 K C -0.802 175.885 176.600 0.145 0.000 1.044 263 K CA -0.449 55.839 56.287 0.003 0.000 0.944 263 K CB 0.473 32.964 32.500 -0.015 0.000 1.012 263 K HN 0.117 nan 8.250 nan 0.000 0.472 264 N N 2.629 121.410 118.700 0.135 0.000 2.488 264 N HA 0.148 4.881 4.740 -0.012 0.000 0.274 264 N C -0.345 175.251 175.510 0.143 0.000 1.111 264 N CA -0.240 52.910 53.050 0.167 0.000 0.974 264 N CB 0.438 39.003 38.487 0.130 0.000 1.089 264 N HN 0.298 nan 8.380 nan 0.000 0.465 265 I N 0.489 121.113 120.570 0.090 0.000 2.638 265 I HA 0.073 4.236 4.170 -0.012 0.000 0.286 265 I C 1.180 177.099 176.117 -0.331 0.000 1.088 265 I CA -0.154 60.987 61.300 -0.265 0.000 1.397 265 I CB 0.454 38.054 38.000 -0.667 0.000 1.414 265 I HN 0.380 nan 8.210 nan 0.000 0.566 266 E N 4.283 124.277 120.200 -0.344 0.000 2.259 266 E HA 0.206 4.549 4.350 -0.012 0.000 0.281 266 E C -1.498 174.883 176.600 -0.365 0.000 1.027 266 E CA -0.355 55.926 56.400 -0.198 0.000 0.838 266 E CB 0.542 30.216 29.700 -0.043 0.000 1.066 266 E HN 0.485 nan 8.360 nan 0.000 0.401 267 Y N 5.415 125.777 120.300 0.102 0.000 2.747 267 Y HA 0.254 4.797 4.550 -0.012 0.000 0.362 267 Y C -1.975 173.991 175.900 0.110 0.000 1.026 267 Y CA -1.500 56.700 58.100 0.168 0.000 1.135 267 Y CB 0.607 39.182 38.460 0.192 0.000 1.175 267 Y HN 0.546 nan 8.280 nan 0.000 0.643 268 P HA 0.399 nan 4.420 nan 0.000 0.346 268 P C -0.776 176.610 177.300 0.144 0.000 1.325 268 P CA -0.511 62.621 63.100 0.053 0.000 0.803 268 P CB 1.615 33.251 31.700 -0.107 0.000 1.856 269 L N -0.595 120.629 121.223 0.003 0.000 2.325 269 L HA 0.296 4.629 4.340 -0.012 0.000 0.278 269 L C 1.070 177.886 176.870 -0.091 0.000 1.023 269 L CA -0.625 54.163 54.840 -0.087 0.000 0.811 269 L CB 0.815 42.692 42.059 -0.303 0.000 1.249 269 L HN 0.218 nan 8.230 nan 0.000 0.431 270 D N 0.657 120.898 120.400 -0.264 0.000 6.235 270 D HA -0.310 4.323 4.640 -0.012 0.000 0.293 270 D C 1.725 177.841 176.300 -0.307 0.000 1.817 270 D CA 2.218 55.903 54.000 -0.525 0.000 0.850 270 D CB -0.031 40.177 40.800 -0.987 0.000 0.721 270 D HN 0.497 nan 8.370 nan 0.000 0.899 271 R N -0.009 120.379 120.500 -0.187 0.000 2.388 271 R HA 0.102 4.435 4.340 -0.012 0.000 0.247 271 R C 1.541 177.932 176.300 0.151 0.000 0.931 271 R CA -0.121 56.050 56.100 0.119 0.000 1.082 271 R CB 0.031 30.417 30.300 0.143 0.000 1.135 271 R HN 0.184 nan 8.270 nan 0.000 0.525 272 N N 0.897 119.611 118.700 0.023 0.000 2.036 272 N HA -0.220 4.513 4.740 -0.012 0.000 0.195 272 N C 0.865 176.389 175.510 0.024 0.000 1.037 272 N CA 1.431 54.428 53.050 -0.089 0.000 0.855 272 N CB -0.049 38.252 38.487 -0.309 0.000 1.033 272 N HN 0.435 nan 8.380 nan 0.000 0.423 273 H N -2.000 117.215 119.070 0.241 0.000 2.556 273 H HA 0.001 4.551 4.556 -0.011 0.000 0.268 273 H C 0.729 176.201 175.328 0.239 0.000 0.996 273 H CA 0.386 56.578 56.048 0.241 0.000 1.157 273 H CB -0.047 29.827 29.762 0.188 0.000 1.355 273 H HN 0.307 nan 8.280 nan 0.000 0.597 274 F N -0.396 119.704 119.950 0.251 0.000 2.740 274 F HA 0.077 4.597 4.527 -0.012 0.000 0.304 274 F C 1.982 177.814 175.800 0.053 0.000 1.098 274 F CA -0.096 57.998 58.000 0.157 0.000 1.258 274 F CB 0.522 39.656 39.000 0.223 0.000 1.061 274 F HN 0.013 nan 8.300 nan 0.000 0.598 275 L N -0.586 120.718 121.223 0.134 0.000 2.291 275 L HA -0.198 4.135 4.340 -0.012 0.000 0.214 275 L C 1.626 178.426 176.870 -0.118 0.000 1.120 275 L CA 1.843 56.661 54.840 -0.036 0.000 0.799 275 L CB -0.582 41.381 42.059 -0.160 0.000 0.925 275 L HN 0.218 nan 8.230 nan 0.000 0.446 276 Y N 1.508 121.802 120.300 -0.011 0.000 2.145 276 Y HA -0.086 4.457 4.550 -0.012 0.000 0.286 276 Y C -0.674 175.185 175.900 -0.069 0.000 1.145 276 Y CA 0.737 58.813 58.100 -0.039 0.000 1.148 276 Y CB -1.229 37.210 38.460 -0.034 0.000 0.981 276 Y HN 0.328 nan 8.280 nan 0.000 0.507 277 P HA 0.260 nan 4.420 nan 0.000 0.213 277 P C -0.550 176.712 177.300 -0.063 0.000 1.861 277 P CA 0.488 63.558 63.100 -0.051 0.000 1.076 277 P CB 0.537 32.158 31.700 -0.130 0.000 1.867 278 L N 0.050 121.265 121.223 -0.014 0.000 3.659 278 L HA 0.144 4.477 4.340 -0.012 0.000 0.372 278 L C -0.032 176.836 176.870 -0.003 0.000 1.332 278 L CA 0.200 55.039 54.840 -0.001 0.000 1.045 278 L CB -0.039 42.030 42.059 0.016 0.000 1.360 278 L HN 0.286 nan 8.230 nan 0.000 0.600 289 F N 1.640 121.491 119.950 -0.166 0.000 2.380 289 F HA 0.609 5.128 4.527 -0.012 0.000 0.319 289 F C -0.025 175.644 175.800 -0.217 0.000 1.113 289 F CA -0.270 57.634 58.000 -0.160 0.000 1.056 289 F CB 0.598 39.535 39.000 -0.104 0.000 1.289 289 F HN 0.139 nan 8.300 nan 0.000 0.515 290 L N 1.002 122.195 121.223 -0.050 0.000 2.381 290 L HA 0.476 4.809 4.340 -0.012 0.000 0.268 290 L C -0.414 176.436 176.870 -0.032 0.000 0.997 290 L CA -0.807 53.945 54.840 -0.147 0.000 0.818 290 L CB 2.211 44.081 42.059 -0.314 0.000 1.310 290 L HN 0.684 nan 8.230 nan 0.000 0.416 291 S N 0.340 116.027 115.700 -0.021 0.000 2.687 291 S HA 0.331 4.794 4.470 -0.012 0.000 0.283 291 S C 0.668 175.289 174.600 0.034 0.000 1.170 291 S CA -0.820 57.401 58.200 0.034 0.000 1.008 291 S CB 1.483 64.718 63.200 0.057 0.000 1.026 291 S HN 0.597 nan 8.310 nan 0.000 0.541 292 N N 1.605 120.333 118.700 0.047 0.000 2.060 292 N HA -0.179 4.554 4.740 -0.012 0.000 0.195 292 N C 1.429 176.972 175.510 0.054 0.000 1.028 292 N CA 2.023 55.099 53.050 0.042 0.000 0.861 292 N CB -0.786 37.728 38.487 0.045 0.000 1.029 292 N HN 0.773 nan 8.380 nan 0.000 0.428 293 E N 0.765 121.028 120.200 0.106 0.000 2.085 293 E HA -0.127 4.216 4.350 -0.012 0.000 0.194 293 E C 1.435 178.104 176.600 0.114 0.000 0.994 293 E CA 1.030 57.536 56.400 0.175 0.000 0.801 293 E CB -0.157 29.712 29.700 0.282 0.000 0.743 293 E HN 0.370 nan 8.360 nan 0.000 0.453 294 D N -0.004 120.507 120.400 0.185 0.000 2.104 294 D HA -0.160 4.473 4.640 -0.012 0.000 0.194 294 D C 2.039 178.325 176.300 -0.024 0.000 0.994 294 D CA 1.066 55.120 54.000 0.090 0.000 0.830 294 D CB -0.207 40.595 40.800 0.003 0.000 0.959 294 D HN 0.242 nan 8.370 nan 0.000 0.452 295 I N 1.109 121.686 120.570 0.012 0.000 2.353 295 I HA -0.191 3.972 4.170 -0.012 0.000 0.248 295 I C 1.931 177.969 176.117 -0.132 0.000 1.119 295 I CA 0.664 61.963 61.300 -0.002 0.000 1.417 295 I CB -0.105 37.888 38.000 -0.011 0.000 1.078 295 I HN -0.187 nan 8.210 nan 0.000 0.421 296 D N 0.719 121.072 120.400 -0.078 0.000 2.170 296 D HA -0.270 4.363 4.640 -0.012 0.000 0.193 296 D C 1.901 178.144 176.300 -0.096 0.000 1.004 296 D CA 1.652 55.620 54.000 -0.053 0.000 0.860 296 D CB -0.255 40.577 40.800 0.054 0.000 0.931 296 D HN 0.287 nan 8.370 nan 0.000 0.448 297 F N 0.330 120.053 119.950 -0.377 0.000 2.234 297 F HA -0.009 4.511 4.527 -0.011 0.000 0.296 297 F C 2.029 177.638 175.800 -0.319 0.000 1.089 297 F CA 0.324 58.006 58.000 -0.530 0.000 1.343 297 F CB -0.185 38.158 39.000 -1.094 0.000 1.040 297 F HN -0.102 nan 8.300 nan 0.000 0.498 298 L N 0.915 121.984 121.223 -0.257 0.000 2.056 298 L HA -0.140 4.193 4.340 -0.012 0.000 0.207 298 L C 2.171 178.940 176.870 -0.169 0.000 1.078 298 L CA 1.856 56.550 54.840 -0.243 0.000 0.749 298 L CB -0.880 41.103 42.059 -0.128 0.000 0.901 298 L HN -0.007 nan 8.230 nan 0.000 0.433 299 K N -0.613 119.649 120.400 -0.231 0.000 2.103 299 K HA -0.161 4.152 4.320 -0.012 0.000 0.207 299 K C 2.016 178.531 176.600 -0.142 0.000 1.048 299 K CA 1.640 57.807 56.287 -0.201 0.000 0.930 299 K CB -0.344 31.997 32.500 -0.267 0.000 0.716 299 K HN 0.365 nan 8.250 nan 0.000 0.444 300 L N -0.394 120.696 121.223 -0.223 0.000 2.191 300 L HA -0.163 4.170 4.340 -0.012 0.000 0.212 300 L C 1.962 178.631 176.870 -0.336 0.000 1.103 300 L CA 1.054 55.720 54.840 -0.290 0.000 0.769 300 L CB -0.335 41.452 42.059 -0.452 0.000 0.908 300 L HN 0.120 nan 8.230 nan 0.000 0.438 301 F N -0.336 119.398 119.950 -0.360 0.000 2.179 301 F HA -0.018 4.503 4.527 -0.011 0.000 0.292 301 F C 1.423 177.122 175.800 -0.169 0.000 1.089 301 F CA 0.698 58.535 58.000 -0.272 0.000 1.295 301 F CB 0.045 38.830 39.000 -0.358 0.000 1.041 301 F HN -0.130 nan 8.300 nan 0.000 0.487 302 L N 1.131 122.343 121.223 -0.019 0.000 2.783 302 L HA 0.293 4.626 4.340 -0.012 0.000 0.235 302 L C -0.207 176.760 176.870 0.163 0.000 1.260 302 L CA -0.058 54.736 54.840 -0.077 0.000 1.184 302 L CB -0.228 41.608 42.059 -0.372 0.000 1.472 302 L HN -0.106 nan 8.230 nan 0.000 0.426 303 R N 0.368 120.987 120.500 0.198 0.000 2.312 303 R HA 0.257 4.590 4.340 -0.012 0.000 0.311 303 R C 0.779 177.230 176.300 0.253 0.000 1.004 303 R CA -0.478 55.730 56.100 0.181 0.000 0.902 303 R CB 1.820 32.166 30.300 0.076 0.000 1.073 303 R HN 0.246 nan 8.270 nan 0.000 0.457 304 K N 0.923 121.445 120.400 0.203 0.000 2.057 304 K HA -0.123 4.190 4.320 -0.012 0.000 0.206 304 K C 0.686 177.317 176.600 0.050 0.000 1.050 304 K CA 1.006 57.369 56.287 0.126 0.000 0.935 304 K CB -0.088 32.462 32.500 0.084 0.000 0.715 304 K HN 0.305 nan 8.250 nan 0.000 0.439 305 N N 1.563 120.295 118.700 0.053 0.000 2.405 305 N HA 0.013 4.746 4.740 -0.012 0.000 0.260 305 N C -1.921 173.612 175.510 0.038 0.000 1.152 305 N CA -1.870 51.200 53.050 0.034 0.000 0.948 305 N CB 1.063 39.567 38.487 0.029 0.000 1.111 305 N HN -0.110 nan 8.380 nan 0.000 0.485 306 P HA -0.136 nan 4.420 nan 0.000 0.220 306 P C 0.642 177.955 177.300 0.022 0.000 1.148 306 P CA 0.931 64.051 63.100 0.034 0.000 0.803 306 P CB 0.142 31.860 31.700 0.030 0.000 0.782 307 A N 0.412 123.243 122.820 0.017 0.000 2.015 307 A HA -0.151 4.163 4.320 -0.012 0.000 0.219 307 A C 2.078 179.665 177.584 0.004 0.000 1.163 307 A CA 1.286 53.328 52.037 0.008 0.000 0.646 307 A CB -0.958 18.047 19.000 0.009 0.000 0.806 307 A HN 0.214 nan 8.150 nan 0.000 0.448 308 E N -0.848 119.357 120.200 0.008 0.000 2.385 308 E HA 0.018 4.361 4.350 -0.012 0.000 0.194 308 E C 1.028 177.621 176.600 -0.013 0.000 1.013 308 E CA -0.367 56.034 56.400 0.002 0.000 0.866 308 E CB 0.074 29.781 29.700 0.011 0.000 0.832 308 E HN 0.493 nan 8.360 nan 0.000 0.500 309 R N 1.856 122.354 120.500 -0.005 0.000 2.570 309 R HA 0.081 4.414 4.340 -0.012 0.000 0.277 309 R C 0.105 176.349 176.300 -0.093 0.000 1.039 309 R CA -0.145 55.937 56.100 -0.030 0.000 1.065 309 R CB 0.338 30.657 30.300 0.031 0.000 0.964 309 R HN 0.044 nan 8.270 nan 0.000 0.428 310 I N 3.633 124.082 120.570 -0.202 0.000 2.880 310 I HA -0.121 4.042 4.170 -0.012 0.000 0.296 310 I C 0.737 176.738 176.117 -0.193 0.000 1.220 310 I CA 0.746 61.893 61.300 -0.255 0.000 1.435 310 I CB 0.753 38.458 38.000 -0.491 0.000 1.339 310 I HN 0.839 nan 8.210 nan 0.000 0.583 311 T N 2.326 116.816 114.554 -0.106 0.000 2.788 311 T HA 0.134 4.477 4.350 -0.012 0.000 0.287 311 T C 1.245 175.931 174.700 -0.024 0.000 1.007 311 T CA -0.081 61.996 62.100 -0.038 0.000 1.005 311 T CB 1.276 70.145 68.868 0.003 0.000 1.012 311 T HN 0.748 nan 8.240 nan 0.000 0.530 312 S N -0.839 114.910 115.700 0.082 0.000 2.436 312 S HA -0.076 4.387 4.470 -0.012 0.000 0.228 312 S C 1.801 176.475 174.600 0.122 0.000 1.014 312 S CA 0.740 59.031 58.200 0.152 0.000 0.950 312 S CB -0.646 62.746 63.200 0.320 0.000 0.784 312 S HN 0.833 nan 8.310 nan 0.000 0.504 313 E N 1.664 121.924 120.200 0.100 0.000 2.051 313 E HA -0.207 4.136 4.350 -0.012 0.000 0.192 313 E C 1.056 177.712 176.600 0.094 0.000 0.991 313 E CA 1.721 58.176 56.400 0.092 0.000 0.799 313 E CB -0.259 29.487 29.700 0.076 0.000 0.748 313 E HN 0.623 nan 8.360 nan 0.000 0.449 314 D N 0.060 120.505 120.400 0.074 0.000 2.269 314 D HA -0.045 4.588 4.640 -0.012 0.000 0.208 314 D C 1.656 178.048 176.300 0.153 0.000 0.963 314 D CA 0.989 55.045 54.000 0.094 0.000 0.864 314 D CB 0.009 40.843 40.800 0.057 0.000 0.936 314 D HN 0.258 nan 8.370 nan 0.000 0.505 315 A N 0.539 123.416 122.820 0.095 0.000 1.855 315 A HA -0.099 4.214 4.320 -0.012 0.000 0.215 315 A C 2.121 179.917 177.584 0.352 0.000 1.191 315 A CA 0.797 52.941 52.037 0.178 0.000 0.613 315 A CB -0.895 18.114 19.000 0.015 0.000 0.829 315 A HN 0.190 nan 8.150 nan 0.000 0.442 316 L N -0.776 120.587 121.223 0.234 0.000 2.081 316 L HA -0.172 4.161 4.340 -0.012 0.000 0.212 316 L C 1.345 178.323 176.870 0.180 0.000 1.080 316 L CA 1.476 56.431 54.840 0.191 0.000 0.754 316 L CB -0.197 41.935 42.059 0.121 0.000 0.893 316 L HN 0.321 nan 8.230 nan 0.000 0.433 317 K N -1.351 119.157 120.400 0.179 0.000 2.681 317 K HA 0.110 4.423 4.320 -0.012 0.000 0.211 317 K C -0.064 176.644 176.600 0.180 0.000 1.075 317 K CA -0.186 56.186 56.287 0.142 0.000 1.141 317 K CB 0.018 32.575 32.500 0.095 0.000 0.896 317 K HN 0.219 nan 8.250 nan 0.000 0.470 318 H N 1.351 120.530 119.070 0.181 0.000 2.505 318 H HA 0.089 4.638 4.556 -0.012 0.000 0.351 318 H C 0.771 176.195 175.328 0.161 0.000 1.151 318 H CA 0.285 56.468 56.048 0.226 0.000 1.339 318 H CB 1.320 31.359 29.762 0.462 0.000 1.483 318 H HN 0.093 nan 8.280 nan 0.000 0.558 319 E N 2.886 122.951 120.200 -0.225 0.000 2.333 319 E HA -0.184 4.159 4.350 -0.012 0.000 0.198 319 E C 1.711 178.377 176.600 0.111 0.000 1.007 319 E CA 0.542 56.904 56.400 -0.064 0.000 0.845 319 E CB -0.084 29.535 29.700 -0.134 0.000 0.766 319 E HN 0.689 nan 8.360 nan 0.000 0.507 320 W N 0.634 121.996 121.300 0.103 0.000 2.409 320 W HA -0.043 4.610 4.660 -0.012 0.000 0.299 320 W C 1.723 178.117 176.519 -0.207 0.000 1.203 320 W CA 0.935 58.217 57.345 -0.106 0.000 1.298 320 W CB -0.128 29.067 29.460 -0.441 0.000 1.127 320 W HN -0.045 nan 8.180 nan 0.000 0.528 321 L N 0.428 121.625 121.223 -0.043 0.000 2.592 321 L HA 0.172 4.505 4.340 -0.012 0.000 0.227 321 L C 2.326 179.147 176.870 -0.082 0.000 1.127 321 L CA 0.394 55.161 54.840 -0.122 0.000 0.884 321 L CB -0.938 41.130 42.059 0.015 0.000 1.065 321 L HN -0.025 nan 8.230 nan 0.000 0.457 322 A N 0.861 123.649 122.820 -0.053 0.000 1.902 322 A HA -0.205 4.108 4.320 -0.012 0.000 0.217 322 A C 1.722 179.261 177.584 -0.075 0.000 1.181 322 A CA 1.840 53.852 52.037 -0.042 0.000 0.623 322 A CB -0.345 18.637 19.000 -0.029 0.000 0.818 322 A HN 0.583 nan 8.150 nan 0.000 0.443 323 D N -0.667 119.658 120.400 -0.124 0.000 2.395 323 D HA 0.038 4.671 4.640 -0.012 0.000 0.226 323 D C -0.459 175.746 176.300 -0.159 0.000 1.146 323 D CA 0.047 53.969 54.000 -0.130 0.000 0.830 323 D CB -0.600 40.115 40.800 -0.141 0.000 0.958 323 D HN 0.138 nan 8.370 nan 0.000 0.501 324 T N 1.628 116.087 114.554 -0.158 0.000 2.888 324 T HA 0.050 4.393 4.350 -0.012 0.000 0.301 324 T C 0.084 174.722 174.700 -0.102 0.000 1.001 324 T CA -0.049 61.958 62.100 -0.157 0.000 1.147 324 T CB 0.731 69.518 68.868 -0.135 0.000 0.931 324 T HN 0.114 nan 8.240 nan 0.000 0.541 325 N N 2.620 121.261 118.700 -0.099 0.000 2.483 325 N HA 0.259 4.992 4.740 -0.012 0.000 0.267 325 N C 0.974 176.454 175.510 -0.049 0.000 0.998 325 N CA -0.586 52.425 53.050 -0.065 0.000 0.918 325 N CB 0.870 39.318 38.487 -0.065 0.000 1.215 325 N HN 0.464 nan 8.380 nan 0.000 0.500 326 I N 1.737 122.290 120.570 -0.028 0.000 2.399 326 I HA -0.232 3.931 4.170 -0.012 0.000 0.254 326 I C 1.762 177.876 176.117 -0.006 0.000 1.146 326 I CA 0.934 62.227 61.300 -0.011 0.000 1.412 326 I CB 0.124 38.126 38.000 0.004 0.000 1.076 326 I HN 0.500 nan 8.210 nan 0.000 0.432 327 E N 0.984 121.178 120.200 -0.010 0.000 2.150 327 E HA -0.190 4.153 4.350 -0.012 0.000 0.193 327 E C 1.672 178.277 176.600 0.008 0.000 0.985 327 E CA 1.055 57.453 56.400 -0.002 0.000 0.814 327 E CB -0.132 29.564 29.700 -0.008 0.000 0.752 327 E HN 0.414 nan 8.360 nan 0.000 0.466 328 D N -0.203 120.193 120.400 -0.007 0.000 2.123 328 D HA -0.176 4.458 4.640 -0.012 0.000 0.196 328 D C 1.931 178.258 176.300 0.045 0.000 0.992 328 D CA 0.796 54.796 54.000 -0.000 0.000 0.833 328 D CB -0.276 40.494 40.800 -0.050 0.000 0.954 328 D HN 0.190 nan 8.370 nan 0.000 0.455 329 L N 1.110 122.350 121.223 0.028 0.000 2.056 329 L HA -0.062 4.271 4.340 -0.012 0.000 0.207 329 L C 2.213 179.163 176.870 0.134 0.000 1.078 329 L CA 1.490 56.376 54.840 0.077 0.000 0.749 329 L CB -0.329 41.746 42.059 0.025 0.000 0.901 329 L HN -0.180 nan 8.230 nan 0.000 0.433 330 R N -0.457 120.086 120.500 0.071 0.000 2.083 330 R HA -0.155 4.178 4.340 -0.012 0.000 0.237 330 R C 2.256 178.594 176.300 0.062 0.000 1.137 330 R CA 1.625 57.756 56.100 0.052 0.000 0.951 330 R CB -0.413 29.900 30.300 0.021 0.000 0.851 330 R HN 0.418 nan 8.270 nan 0.000 0.434 331 E N 0.095 120.336 120.200 0.070 0.000 2.072 331 E HA -0.182 4.161 4.350 -0.012 0.000 0.191 331 E C 1.735 178.389 176.600 0.090 0.000 0.985 331 E CA 0.897 57.335 56.400 0.063 0.000 0.801 331 E CB -0.227 29.504 29.700 0.052 0.000 0.750 331 E HN 0.193 nan 8.360 nan 0.000 0.452 332 F N 1.835 121.784 119.950 -0.002 0.000 2.043 332 F HA -0.308 4.212 4.527 -0.011 0.000 0.297 332 F C 2.780 178.591 175.800 0.019 0.000 1.121 332 F CA 2.209 60.212 58.000 0.005 0.000 1.199 332 F CB -0.757 38.244 39.000 0.001 0.000 0.968 332 F HN -0.009 nan 8.300 nan 0.000 0.478 333 S N -0.160 115.577 115.700 0.062 0.000 2.400 333 S HA -0.242 4.221 4.470 -0.012 0.000 0.232 333 S C 2.305 176.879 174.600 -0.043 0.000 1.025 333 S CA 1.504 59.691 58.200 -0.022 0.000 0.993 333 S CB -0.626 62.614 63.200 0.067 0.000 0.808 333 S HN 0.464 nan 8.310 nan 0.000 0.478 334 K N 0.442 120.832 120.400 -0.017 0.000 2.103 334 K HA -0.007 4.306 4.320 -0.012 0.000 0.204 334 K C 2.012 178.622 176.600 0.016 0.000 1.052 334 K CA 1.193 57.491 56.287 0.019 0.000 0.945 334 K CB -0.195 32.313 32.500 0.013 0.000 0.722 334 K HN 0.474 nan 8.250 nan 0.000 0.443 335 E N 0.902 121.067 120.200 -0.059 0.000 2.076 335 E HA -0.148 4.195 4.350 -0.012 0.000 0.190 335 E C 2.018 178.534 176.600 -0.140 0.000 0.979 335 E CA 0.414 56.760 56.400 -0.090 0.000 0.807 335 E CB -0.334 29.303 29.700 -0.104 0.000 0.761 335 E HN 0.131 nan 8.360 nan 0.000 0.454 336 L N 0.750 121.819 121.223 -0.257 0.000 2.042 336 L HA -0.205 4.128 4.340 -0.012 0.000 0.210 336 L C 2.337 179.161 176.870 -0.076 0.000 1.076 336 L CA 1.651 56.334 54.840 -0.262 0.000 0.749 336 L CB -0.881 40.892 42.059 -0.477 0.000 0.893 336 L HN 0.075 nan 8.230 nan 0.000 0.432 337 Y N 0.374 120.595 120.300 -0.132 0.000 2.224 337 Y HA -0.215 4.328 4.550 -0.011 0.000 0.289 337 Y C 2.411 178.282 175.900 -0.048 0.000 1.146 337 Y CA 1.867 59.927 58.100 -0.067 0.000 1.182 337 Y CB -0.176 38.252 38.460 -0.053 0.000 0.983 337 Y HN 0.213 nan 8.280 nan 0.000 0.524 338 K N 0.015 120.360 120.400 -0.092 0.000 2.209 338 K HA -0.160 4.153 4.320 -0.012 0.000 0.204 338 K C 1.907 178.408 176.600 -0.165 0.000 1.048 338 K CA 1.551 57.749 56.287 -0.148 0.000 0.940 338 K CB -0.057 32.403 32.500 -0.067 0.000 0.729 338 K HN 0.332 nan 8.250 nan 0.000 0.451 339 K N 0.177 120.493 120.400 -0.139 0.000 2.228 339 K HA -0.020 4.293 4.320 -0.012 0.000 0.202 339 K C 1.970 178.504 176.600 -0.110 0.000 1.051 339 K CA 0.659 56.877 56.287 -0.115 0.000 0.960 339 K CB 0.118 32.557 32.500 -0.101 0.000 0.743 339 K HN 0.081 nan 8.250 nan 0.000 0.458 340 R N 1.006 121.419 120.500 -0.145 0.000 2.153 340 R HA -0.007 4.326 4.340 -0.012 0.000 0.218 340 R C 1.696 177.891 176.300 -0.175 0.000 1.072 340 R CA 0.770 56.795 56.100 -0.124 0.000 0.990 340 R CB -0.029 30.217 30.300 -0.090 0.000 0.889 340 R HN 0.072 nan 8.270 nan 0.000 0.452 341 K N 0.482 120.703 120.400 -0.298 0.000 2.519 341 K HA -0.079 4.234 4.320 -0.012 0.000 0.196 341 K C -0.169 176.361 176.600 -0.118 0.000 1.041 341 K CA 0.846 56.985 56.287 -0.245 0.000 0.954 341 K CB 0.133 32.452 32.500 -0.302 0.000 0.774 341 K HN -0.202 nan 8.250 nan 0.000 0.480 342 K N 0.518 120.862 120.400 -0.093 0.000 2.545 342 K HA 0.132 4.445 4.320 -0.012 0.000 0.291 342 K C -1.676 174.903 176.600 -0.035 0.000 1.093 342 K CA -0.264 55.993 56.287 -0.050 0.000 1.012 342 K CB 0.598 33.077 32.500 -0.035 0.000 1.354 342 K HN -0.050 nan 8.250 nan 0.000 0.460 343 L N 0.000 121.212 121.223 -0.019 0.000 2.949 343 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 343 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 343 L CB 0.000 42.064 42.059 0.008 0.000 0.961 343 L HN 0.000 nan 8.230 nan 0.000 0.502