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 3daq_1_C DATA FIRST_RESID 2 DATA SEQUENCE THLFEGVGVA LTTPFTNNKV NLEALKAHVN FLLENNAQAI IVNGTTAESP DATA SEQUENCE TLTTDEKELI LKTVIDLVDK RVPVIAGTGT NDTEKSIQAS IQAKALGADA DATA SEQUENCE IMLITPYYNK TNQRGLVKHF EAIADAVKLP VVLYNVPSRT NMTIEPETVE DATA SEQUENCE ILSQHPYIVA LKDATNDFEY LEEVKKRIDT NSFALYSGND DNVVEYYQRG DATA SEQUENCE GQGVISVIAN VIPKEFQALY DAQQSGLDIQ DQFKPIGTLL SALSVDINPI DATA SEQUENCE PIKALTSYLG FGNYELRLPL VSLEDTDTKV LREAYDTFKA GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.637 174.700 -0.106 0.000 1.109 2 T CA 0.000 62.007 62.100 -0.155 0.000 1.349 2 T CB 0.000 68.801 68.868 -0.111 0.000 0.612 3 H N 1.111 120.175 119.070 -0.010 0.000 2.771 3 H HA 0.325 4.881 4.556 0.001 0.000 0.364 3 H C 1.660 177.001 175.328 0.023 0.000 1.133 3 H CA -0.324 55.709 56.048 -0.025 0.000 1.423 3 H CB 1.078 30.794 29.762 -0.076 0.000 1.425 3 H HN 0.223 nan 8.280 nan 0.000 0.606 4 L N 1.259 122.599 121.223 0.195 0.000 2.042 4 L HA -0.160 4.180 4.340 0.001 0.000 0.210 4 L C 0.540 177.588 176.870 0.297 0.000 1.076 4 L CA 1.620 56.589 54.840 0.215 0.000 0.749 4 L CB -0.149 42.068 42.059 0.263 0.000 0.893 4 L HN 0.505 nan 8.230 nan 0.000 0.432 5 F N -3.431 116.578 119.950 0.099 0.000 2.773 5 F HA 0.623 5.151 4.527 0.000 0.000 0.314 5 F C -1.118 174.737 175.800 0.092 0.000 1.160 5 F CA -1.431 56.587 58.000 0.031 0.000 0.920 5 F CB 1.081 40.023 39.000 -0.096 0.000 1.323 5 F HN -0.295 nan 8.300 nan 0.000 0.457 6 E N 0.576 120.812 120.200 0.061 0.000 2.369 6 E HA 0.614 4.965 4.350 0.001 0.000 0.270 6 E C -0.044 176.423 176.600 -0.222 0.000 0.909 6 E CA -0.611 55.699 56.400 -0.150 0.000 0.775 6 E CB 2.281 31.982 29.700 0.002 0.000 1.270 6 E HN 1.268 nan 8.360 nan 0.000 0.445 7 G N 0.255 108.525 108.800 -0.884 0.000 2.496 7 G HA2 -0.252 3.708 3.960 0.001 0.000 0.243 7 G HA3 -0.252 3.708 3.960 0.001 0.000 0.243 7 G C -0.674 174.142 174.900 -0.139 0.000 1.176 7 G CA -0.363 44.235 45.100 -0.835 0.000 0.940 7 G HN 0.431 nan 8.290 nan 0.000 0.573 8 V N 2.526 122.430 119.914 -0.017 0.000 2.353 8 V HA 0.602 4.722 4.120 0.001 0.000 0.264 8 V C 1.249 177.289 176.094 -0.090 0.000 1.049 8 V CA 0.423 62.761 62.300 0.062 0.000 0.896 8 V CB 0.495 32.406 31.823 0.146 0.000 1.025 8 V HN 1.457 nan 8.190 nan 0.000 0.475 9 G N 3.868 112.553 108.800 -0.190 0.000 2.400 9 G HA2 0.542 4.502 3.960 0.001 0.000 0.301 9 G HA3 0.542 4.502 3.960 0.001 0.000 0.301 9 G C -0.693 174.057 174.900 -0.250 0.000 1.154 9 G CA -0.404 44.382 45.100 -0.523 0.000 0.852 9 G HN 0.515 nan 8.290 nan 0.000 0.511 10 V N 1.433 121.190 119.914 -0.263 0.000 2.394 10 V HA 0.510 4.630 4.120 0.001 0.000 0.282 10 V C 0.762 176.751 176.094 -0.175 0.000 1.031 10 V CA -0.768 61.429 62.300 -0.172 0.000 0.881 10 V CB 1.359 33.077 31.823 -0.175 0.000 0.982 10 V HN 0.974 nan 8.190 nan 0.000 0.451 11 A N 5.897 128.641 122.820 -0.126 0.000 2.805 11 A HA 0.435 4.756 4.320 0.001 0.000 0.301 11 A C -0.234 177.298 177.584 -0.087 0.000 1.557 11 A CA -0.177 51.793 52.037 -0.112 0.000 1.254 11 A CB -0.560 18.387 19.000 -0.089 0.000 1.114 11 A HN 0.798 nan 8.150 nan 0.000 0.553 12 L N 3.629 124.787 121.223 -0.110 0.000 2.455 12 L HA 0.262 4.602 4.340 0.001 0.000 0.272 12 L C 1.107 177.947 176.870 -0.051 0.000 1.174 12 L CA 0.680 55.458 54.840 -0.103 0.000 0.869 12 L CB 0.415 42.382 42.059 -0.154 0.000 1.130 12 L HN 0.705 nan 8.230 nan 0.000 0.474 13 T N 1.109 115.668 114.554 0.008 0.000 2.813 13 T HA 0.311 4.662 4.350 0.001 0.000 0.297 13 T C 0.245 174.900 174.700 -0.076 0.000 1.036 13 T CA -0.674 61.416 62.100 -0.016 0.000 1.044 13 T CB 0.421 69.294 68.868 0.007 0.000 0.993 13 T HN 0.681 nan 8.240 nan 0.000 0.535 14 T N 3.944 118.389 114.554 -0.183 0.000 2.758 14 T HA 0.480 4.830 4.350 0.001 0.000 0.285 14 T C -2.516 171.875 174.700 -0.514 0.000 0.981 14 T CA -1.075 60.814 62.100 -0.352 0.000 0.965 14 T CB 1.153 69.724 68.868 -0.496 0.000 0.927 14 T HN 0.537 nan 8.240 nan 0.000 0.448 15 P HA 0.463 nan 4.420 nan 0.000 0.293 15 P C -1.184 175.945 177.300 -0.285 0.000 1.300 15 P CA -0.572 62.381 63.100 -0.245 0.000 0.792 15 P CB 0.464 32.121 31.700 -0.072 0.000 0.925 16 F N 0.952 120.923 119.950 0.035 0.000 2.480 16 F HA 0.490 5.017 4.527 0.000 0.000 0.329 16 F C 0.827 176.641 175.800 0.023 0.000 1.091 16 F CA -0.285 57.729 58.000 0.024 0.000 0.972 16 F CB 1.812 40.821 39.000 0.015 0.000 1.150 16 F HN 0.105 nan 8.300 nan 0.000 0.467 17 T N 3.218 117.912 114.554 0.232 0.000 2.881 17 T HA 0.251 4.601 4.350 0.001 0.000 0.291 17 T C -0.467 174.287 174.700 0.091 0.000 0.990 17 T CA -0.896 61.281 62.100 0.127 0.000 0.976 17 T CB 0.720 69.639 68.868 0.085 0.000 0.970 17 T HN 0.579 nan 8.240 nan 0.000 0.438 18 N N 3.637 122.367 118.700 0.049 0.000 2.714 18 N HA -0.237 4.503 4.740 0.001 0.000 0.252 18 N C 0.508 176.004 175.510 -0.024 0.000 1.014 18 N CA 1.061 54.114 53.050 0.006 0.000 0.735 18 N CB -1.156 37.335 38.487 0.007 0.000 0.924 18 N HN 1.052 nan 8.380 nan 0.000 0.540 19 N N -1.437 117.222 118.700 -0.068 0.000 2.741 19 N HA -0.262 4.478 4.740 0.001 0.000 0.251 19 N C -0.436 175.002 175.510 -0.120 0.000 1.112 19 N CA 1.418 54.324 53.050 -0.239 0.000 0.750 19 N CB -0.284 38.065 38.487 -0.229 0.000 1.119 19 N HN 0.624 nan 8.380 nan 0.000 0.561 20 K N 0.560 121.010 120.400 0.082 0.000 2.324 20 K HA 0.388 4.709 4.320 0.001 0.000 0.253 20 K C -0.160 176.624 176.600 0.306 0.000 0.932 20 K CA -0.666 55.714 56.287 0.155 0.000 0.799 20 K CB 1.810 34.360 32.500 0.083 0.000 1.154 20 K HN -0.062 nan 8.250 nan 0.000 0.425 21 V N 4.023 124.107 119.914 0.284 0.000 2.540 21 V HA -0.049 4.072 4.120 0.001 0.000 0.297 21 V C 0.389 176.540 176.094 0.094 0.000 1.024 21 V CA -0.110 62.294 62.300 0.174 0.000 1.105 21 V CB 0.386 32.268 31.823 0.098 0.000 0.938 21 V HN 0.705 nan 8.190 nan 0.000 0.482 22 N N 5.212 123.947 118.700 0.057 0.000 2.558 22 N HA 0.242 4.983 4.740 0.001 0.000 0.233 22 N C 0.740 176.265 175.510 0.026 0.000 1.038 22 N CA -0.154 52.925 53.050 0.048 0.000 0.934 22 N CB 1.030 39.550 38.487 0.055 0.000 1.175 22 N HN 0.651 nan 8.380 nan 0.000 0.512 23 L N 2.130 123.368 121.223 0.026 0.000 2.141 23 L HA -0.117 4.223 4.340 0.001 0.000 0.209 23 L C 1.507 178.390 176.870 0.021 0.000 1.094 23 L CA 0.970 55.819 54.840 0.015 0.000 0.763 23 L CB 0.009 42.077 42.059 0.015 0.000 0.908 23 L HN 0.408 nan 8.230 nan 0.000 0.437 24 E N 0.544 120.763 120.200 0.032 0.000 2.077 24 E HA -0.167 4.183 4.350 0.001 0.000 0.193 24 E C 2.294 178.934 176.600 0.066 0.000 0.989 24 E CA 1.402 57.827 56.400 0.042 0.000 0.800 24 E CB -0.359 29.365 29.700 0.041 0.000 0.746 24 E HN 0.418 nan 8.360 nan 0.000 0.452 25 A N 0.567 123.433 122.820 0.077 0.000 1.930 25 A HA -0.113 4.208 4.320 0.001 0.000 0.217 25 A C 2.144 179.778 177.584 0.082 0.000 1.175 25 A CA 1.123 53.242 52.037 0.135 0.000 0.627 25 A CB -0.602 18.472 19.000 0.123 0.000 0.815 25 A HN 0.263 nan 8.150 nan 0.000 0.443 26 L N -0.028 121.208 121.223 0.021 0.000 2.017 26 L HA -0.157 4.183 4.340 0.001 0.000 0.208 26 L C 2.233 179.083 176.870 -0.035 0.000 1.073 26 L CA 2.278 57.105 54.840 -0.022 0.000 0.745 26 L CB -0.467 41.572 42.059 -0.034 0.000 0.894 26 L HN 0.323 nan 8.230 nan 0.000 0.432 27 K N -0.664 119.732 120.400 -0.007 0.000 2.057 27 K HA -0.088 4.232 4.320 0.001 0.000 0.207 27 K C 2.071 178.677 176.600 0.011 0.000 1.049 27 K CA 1.256 57.538 56.287 -0.007 0.000 0.931 27 K CB -0.381 32.125 32.500 0.010 0.000 0.714 27 K HN 0.485 nan 8.250 nan 0.000 0.440 28 A N 0.960 123.818 122.820 0.064 0.000 1.933 28 A HA -0.220 4.101 4.320 0.001 0.000 0.218 28 A C 1.976 179.587 177.584 0.046 0.000 1.175 28 A CA 1.460 53.587 52.037 0.150 0.000 0.628 28 A CB -0.791 18.386 19.000 0.295 0.000 0.814 28 A HN 0.422 nan 8.150 nan 0.000 0.444 29 H N -0.774 118.008 119.070 -0.480 0.000 2.326 29 H HA -0.081 4.475 4.556 0.001 0.000 0.301 29 H C 2.018 177.133 175.328 -0.355 0.000 1.081 29 H CA 1.440 56.861 56.048 -1.046 0.000 1.334 29 H CB 0.173 29.252 29.762 -1.138 0.000 1.385 29 H HN 0.238 nan 8.280 nan 0.000 0.504 30 V N 1.590 121.353 119.914 -0.251 0.000 2.332 30 V HA -0.277 3.844 4.120 0.001 0.000 0.248 30 V C 2.141 178.168 176.094 -0.111 0.000 1.055 30 V CA 1.842 64.009 62.300 -0.223 0.000 1.038 30 V CB -0.505 31.221 31.823 -0.163 0.000 0.651 30 V HN 0.527 nan 8.190 nan 0.000 0.450 31 N N -0.257 118.426 118.700 -0.029 0.000 2.166 31 N HA -0.175 4.565 4.740 0.001 0.000 0.186 31 N C 1.651 177.205 175.510 0.072 0.000 1.019 31 N CA 1.609 54.673 53.050 0.023 0.000 0.856 31 N CB -0.475 38.049 38.487 0.062 0.000 0.993 31 N HN 0.584 nan 8.380 nan 0.000 0.426 32 F N 1.469 121.408 119.950 -0.019 0.000 2.134 32 F HA -0.042 4.485 4.527 0.001 0.000 0.299 32 F C 1.951 177.748 175.800 -0.006 0.000 1.097 32 F CA 1.036 59.066 58.000 0.050 0.000 1.264 32 F CB -0.278 38.836 39.000 0.189 0.000 1.001 32 F HN -0.058 nan 8.300 nan 0.000 0.479 33 L N -0.107 121.029 121.223 -0.145 0.000 2.056 33 L HA -0.215 4.126 4.340 0.001 0.000 0.207 33 L C 2.506 179.236 176.870 -0.234 0.000 1.078 33 L CA 1.126 55.802 54.840 -0.273 0.000 0.749 33 L CB -0.837 41.073 42.059 -0.248 0.000 0.901 33 L HN 0.238 nan 8.230 nan 0.000 0.433 34 L N -0.284 120.841 121.223 -0.164 0.000 2.046 34 L HA -0.204 4.136 4.340 0.001 0.000 0.208 34 L C 2.636 179.436 176.870 -0.115 0.000 1.077 34 L CA 1.066 55.832 54.840 -0.123 0.000 0.747 34 L CB -0.449 41.559 42.059 -0.086 0.000 0.896 34 L HN 0.248 nan 8.230 nan 0.000 0.432 35 E N 0.998 121.127 120.200 -0.119 0.000 2.204 35 E HA -0.194 4.156 4.350 0.001 0.000 0.195 35 E C 0.821 177.336 176.600 -0.140 0.000 0.990 35 E CA 1.306 57.646 56.400 -0.099 0.000 0.821 35 E CB -0.106 29.560 29.700 -0.058 0.000 0.750 35 E HN 0.463 nan 8.360 nan 0.000 0.477 36 N N 0.080 118.638 118.700 -0.238 0.000 2.389 36 N HA 0.149 4.889 4.740 0.001 0.000 0.260 36 N C -0.651 174.771 175.510 -0.146 0.000 1.191 36 N CA 0.108 53.017 53.050 -0.234 0.000 0.885 36 N CB 0.503 38.718 38.487 -0.454 0.000 1.162 36 N HN 0.029 nan 8.380 nan 0.000 0.512 37 N N 0.158 118.794 118.700 -0.108 0.000 2.829 37 N HA -0.180 4.561 4.740 0.001 0.000 0.250 37 N C -0.552 174.921 175.510 -0.061 0.000 1.090 37 N CA 0.642 53.657 53.050 -0.059 0.000 0.781 37 N CB -1.347 37.129 38.487 -0.018 0.000 1.124 37 N HN 0.420 nan 8.380 nan 0.000 0.559 38 A N -0.017 122.740 122.820 -0.104 0.000 2.531 38 A HA 0.144 4.464 4.320 0.001 0.000 0.236 38 A C 1.233 178.736 177.584 -0.134 0.000 1.062 38 A CA 0.514 52.477 52.037 -0.124 0.000 0.760 38 A CB 0.295 19.193 19.000 -0.170 0.000 0.995 38 A HN 0.340 nan 8.150 nan 0.000 0.501 39 Q N -0.127 119.569 119.800 -0.172 0.000 2.352 39 Q HA 0.385 4.726 4.340 0.001 0.000 0.212 39 Q C 0.256 176.039 176.000 -0.362 0.000 0.888 39 Q CA 1.111 56.813 55.803 -0.168 0.000 0.934 39 Q CB 0.530 29.247 28.738 -0.037 0.000 1.093 39 Q HN 0.998 nan 8.270 nan 0.000 0.523 40 A N 0.381 122.872 122.820 -0.547 0.000 2.597 40 A HA 0.664 4.984 4.320 0.001 0.000 0.292 40 A C -1.536 175.753 177.584 -0.492 0.000 1.057 40 A CA -0.659 50.982 52.037 -0.660 0.000 0.674 40 A CB 0.889 19.043 19.000 -1.411 0.000 1.278 40 A HN 0.106 nan 8.150 nan 0.000 0.416 41 I N 1.509 121.860 120.570 -0.366 0.000 2.418 41 I HA 0.368 4.539 4.170 0.001 0.000 0.287 41 I C -1.243 174.726 176.117 -0.247 0.000 1.008 41 I CA -0.559 60.571 61.300 -0.284 0.000 1.104 41 I CB 1.687 39.552 38.000 -0.224 0.000 1.264 41 I HN 0.440 nan 8.210 nan 0.000 0.438 42 I N 7.465 127.895 120.570 -0.234 0.000 2.304 42 I HA 0.273 4.444 4.170 0.001 0.000 0.291 42 I C 0.028 176.065 176.117 -0.133 0.000 1.018 42 I CA -0.315 60.877 61.300 -0.180 0.000 1.260 42 I CB 1.376 39.260 38.000 -0.193 0.000 1.390 42 I HN 0.159 nan 8.210 nan 0.000 0.475 43 V N 6.777 126.632 119.914 -0.099 0.000 2.547 43 V HA 0.427 4.547 4.120 0.001 0.000 0.299 43 V C 0.288 176.358 176.094 -0.041 0.000 1.040 43 V CA -0.825 61.430 62.300 -0.076 0.000 0.913 43 V CB 1.520 33.301 31.823 -0.070 0.000 0.992 43 V HN 0.843 nan 8.190 nan 0.000 0.449 44 N N 2.143 120.824 118.700 -0.031 0.000 2.754 44 N HA -0.142 4.599 4.740 0.001 0.000 0.248 44 N C 0.318 175.841 175.510 0.022 0.000 1.093 44 N CA 1.118 54.169 53.050 0.000 0.000 0.699 44 N CB -0.849 37.646 38.487 0.013 0.000 1.016 44 N HN 1.001 nan 8.380 nan 0.000 0.552 45 G N -0.738 108.066 108.800 0.007 0.000 2.606 45 G HA2 0.371 4.331 3.960 0.001 0.000 0.262 45 G HA3 0.371 4.331 3.960 0.001 0.000 0.262 45 G C 1.091 176.024 174.900 0.054 0.000 1.394 45 G CA 0.468 45.590 45.100 0.038 0.000 1.044 45 G HN 0.106 nan 8.290 nan 0.000 0.553 46 T N 0.153 114.761 114.554 0.091 0.000 2.720 46 T HA -0.136 4.214 4.350 0.001 0.000 0.268 46 T C 2.439 177.163 174.700 0.039 0.000 1.037 46 T CA 2.049 64.196 62.100 0.077 0.000 1.144 46 T CB -0.437 68.509 68.868 0.129 0.000 0.864 46 T HN 0.387 nan 8.240 nan 0.000 0.444 47 T N 1.555 116.122 114.554 0.022 0.000 3.055 47 T HA 0.200 4.550 4.350 0.001 0.000 0.265 47 T C 2.137 176.838 174.700 0.000 0.000 1.111 47 T CA 0.733 62.838 62.100 0.008 0.000 1.118 47 T CB -0.268 68.595 68.868 -0.009 0.000 0.909 47 T HN 0.424 nan 8.240 nan 0.000 0.501 48 A N 1.006 123.822 122.820 -0.006 0.000 2.235 48 A HA 0.146 4.467 4.320 0.001 0.000 0.208 48 A C 0.783 178.372 177.584 0.009 0.000 1.172 48 A CA 0.307 52.331 52.037 -0.022 0.000 0.786 48 A CB -0.371 18.613 19.000 -0.027 0.000 0.804 48 A HN 0.578 nan 8.150 nan 0.000 0.479 49 E N -0.775 119.449 120.200 0.041 0.000 2.513 49 E HA -0.228 4.122 4.350 0.001 0.000 0.257 49 E C 1.150 177.798 176.600 0.080 0.000 1.098 49 E CA 0.390 56.836 56.400 0.077 0.000 0.752 49 E CB -2.136 27.654 29.700 0.151 0.000 1.324 49 E HN 0.893 nan 8.360 nan 0.000 0.403 50 S N -0.757 114.978 115.700 0.058 0.000 2.387 50 S HA -0.145 4.325 4.470 0.001 0.000 0.230 50 S C -0.622 174.019 174.600 0.069 0.000 1.035 50 S CA 1.306 59.545 58.200 0.065 0.000 1.014 50 S CB -0.712 62.527 63.200 0.066 0.000 0.836 50 S HN 0.178 nan 8.310 nan 0.000 0.466 51 P HA -0.015 nan 4.420 nan 0.000 0.221 51 P C 1.372 178.704 177.300 0.053 0.000 1.145 51 P CA 1.703 64.834 63.100 0.052 0.000 0.795 51 P CB -0.361 31.348 31.700 0.015 0.000 0.775 52 T N -5.345 109.246 114.554 0.062 0.000 3.054 52 T HA 0.235 4.585 4.350 0.001 0.000 0.255 52 T C 0.472 175.218 174.700 0.075 0.000 1.035 52 T CA -0.183 61.949 62.100 0.054 0.000 0.941 52 T CB -0.540 68.353 68.868 0.041 0.000 1.026 52 T HN -0.095 nan 8.240 nan 0.000 0.533 53 L N 3.321 124.604 121.223 0.099 0.000 2.395 53 L HA 0.429 4.769 4.340 0.001 0.000 0.269 53 L C 1.155 178.069 176.870 0.073 0.000 1.133 53 L CA -0.882 54.023 54.840 0.109 0.000 0.812 53 L CB 0.987 43.112 42.059 0.110 0.000 1.125 53 L HN 0.290 nan 8.230 nan 0.000 0.452 54 T N -1.964 112.630 114.554 0.066 0.000 2.828 54 T HA 0.068 4.418 4.350 0.001 0.000 0.290 54 T C 1.131 175.859 174.700 0.047 0.000 1.019 54 T CA -0.507 61.621 62.100 0.048 0.000 1.031 54 T CB 1.126 70.018 68.868 0.039 0.000 1.001 54 T HN 0.631 nan 8.240 nan 0.000 0.531 55 T N 1.039 115.616 114.554 0.039 0.000 2.746 55 T HA -0.103 4.248 4.350 0.001 0.000 0.267 55 T C 1.481 176.200 174.700 0.032 0.000 1.039 55 T CA 1.543 63.664 62.100 0.035 0.000 1.142 55 T CB -0.509 68.377 68.868 0.030 0.000 0.866 55 T HN 0.673 nan 8.240 nan 0.000 0.444 56 D N 1.017 121.435 120.400 0.030 0.000 2.117 56 D HA -0.064 4.577 4.640 0.001 0.000 0.197 56 D C 2.218 178.537 176.300 0.032 0.000 0.987 56 D CA 0.969 54.986 54.000 0.027 0.000 0.829 56 D CB -0.226 40.588 40.800 0.025 0.000 0.961 56 D HN 0.519 nan 8.370 nan 0.000 0.460 57 E N 0.595 120.821 120.200 0.043 0.000 2.051 57 E HA -0.153 4.198 4.350 0.001 0.000 0.192 57 E C 2.056 178.679 176.600 0.039 0.000 0.991 57 E CA 0.893 57.325 56.400 0.052 0.000 0.799 57 E CB 0.068 29.819 29.700 0.085 0.000 0.748 57 E HN 0.235 nan 8.360 nan 0.000 0.449 58 K N 0.804 121.227 120.400 0.039 0.000 2.032 58 K HA -0.188 4.133 4.320 0.001 0.000 0.209 58 K C 2.116 178.726 176.600 0.017 0.000 1.048 58 K CA 1.477 57.781 56.287 0.028 0.000 0.927 58 K CB -0.074 32.447 32.500 0.035 0.000 0.712 58 K HN 0.135 nan 8.250 nan 0.000 0.441 59 E N 0.626 120.837 120.200 0.018 0.000 2.106 59 E HA -0.186 4.164 4.350 0.001 0.000 0.192 59 E C 1.994 178.598 176.600 0.007 0.000 0.984 59 E CA 0.721 57.128 56.400 0.011 0.000 0.806 59 E CB -0.049 29.659 29.700 0.013 0.000 0.750 59 E HN 0.104 nan 8.360 nan 0.000 0.458 60 L N 1.182 122.411 121.223 0.011 0.000 2.017 60 L HA -0.151 4.189 4.340 0.001 0.000 0.208 60 L C 2.029 178.899 176.870 -0.000 0.000 1.073 60 L CA 1.522 56.367 54.840 0.008 0.000 0.745 60 L CB -0.279 41.789 42.059 0.016 0.000 0.894 60 L HN 0.090 nan 8.230 nan 0.000 0.432 61 I N -1.098 119.470 120.570 -0.002 0.000 2.163 61 I HA -0.297 3.873 4.170 0.001 0.000 0.243 61 I C 2.368 178.470 176.117 -0.025 0.000 1.085 61 I CA 1.318 62.607 61.300 -0.018 0.000 1.347 61 I CB -0.449 37.537 38.000 -0.024 0.000 1.044 61 I HN 0.340 nan 8.210 nan 0.000 0.408 62 L N 1.230 122.442 121.223 -0.019 0.000 2.017 62 L HA -0.224 4.116 4.340 0.001 0.000 0.208 62 L C 2.423 179.279 176.870 -0.023 0.000 1.073 62 L CA 1.988 56.813 54.840 -0.023 0.000 0.745 62 L CB -0.709 41.342 42.059 -0.014 0.000 0.894 62 L HN 0.064 nan 8.230 nan 0.000 0.432 63 K N -1.047 119.344 120.400 -0.015 0.000 2.057 63 K HA -0.138 4.183 4.320 0.001 0.000 0.207 63 K C 1.884 178.473 176.600 -0.017 0.000 1.049 63 K CA 2.142 58.421 56.287 -0.013 0.000 0.931 63 K CB -0.612 31.884 32.500 -0.007 0.000 0.714 63 K HN 0.418 nan 8.250 nan 0.000 0.440 64 T N 0.112 114.655 114.554 -0.018 0.000 2.684 64 T HA -0.124 4.226 4.350 0.001 0.000 0.267 64 T C 1.805 176.486 174.700 -0.032 0.000 1.036 64 T CA 1.623 63.711 62.100 -0.021 0.000 1.148 64 T CB -0.305 68.552 68.868 -0.019 0.000 0.863 64 T HN 0.004 nan 8.240 nan 0.000 0.436 65 V N 1.222 121.110 119.914 -0.043 0.000 2.307 65 V HA -0.104 4.016 4.120 0.001 0.000 0.245 65 V C 2.407 178.468 176.094 -0.054 0.000 1.045 65 V CA 1.333 63.597 62.300 -0.060 0.000 1.024 65 V CB -0.637 31.140 31.823 -0.078 0.000 0.651 65 V HN 0.461 nan 8.190 nan 0.000 0.449 66 I N 0.346 120.890 120.570 -0.044 0.000 2.163 66 I HA -0.279 3.892 4.170 0.001 0.000 0.243 66 I C 2.297 178.395 176.117 -0.031 0.000 1.085 66 I CA 1.833 63.111 61.300 -0.037 0.000 1.347 66 I CB -0.486 37.497 38.000 -0.027 0.000 1.044 66 I HN 0.329 nan 8.210 nan 0.000 0.408 67 D N 0.384 120.769 120.400 -0.025 0.000 2.144 67 D HA -0.144 4.496 4.640 0.001 0.000 0.200 67 D C 1.961 178.248 176.300 -0.021 0.000 0.978 67 D CA 1.000 54.989 54.000 -0.019 0.000 0.833 67 D CB -0.243 40.549 40.800 -0.014 0.000 0.961 67 D HN 0.164 nan 8.370 nan 0.000 0.470 68 L N 0.489 121.695 121.223 -0.027 0.000 2.027 68 L HA -0.098 4.243 4.340 0.001 0.000 0.206 68 L C 2.189 179.039 176.870 -0.034 0.000 1.074 68 L CA 1.289 56.112 54.840 -0.028 0.000 0.745 68 L CB -0.506 41.533 42.059 -0.033 0.000 0.898 68 L HN -0.133 nan 8.230 nan 0.000 0.433 69 V N -0.271 119.615 119.914 -0.046 0.000 2.407 69 V HA -0.222 3.898 4.120 0.001 0.000 0.248 69 V C 0.849 176.920 176.094 -0.038 0.000 1.055 69 V CA 1.244 63.513 62.300 -0.052 0.000 1.049 69 V CB -0.915 30.867 31.823 -0.069 0.000 0.662 69 V HN 0.703 nan 8.190 nan 0.000 0.455 70 D N 0.794 121.175 120.400 -0.031 0.000 2.916 70 D HA -0.252 4.388 4.640 0.001 0.000 0.211 70 D C 0.794 177.082 176.300 -0.021 0.000 1.260 70 D CA 0.790 54.777 54.000 -0.022 0.000 0.711 70 D CB -0.693 40.097 40.800 -0.016 0.000 0.915 70 D HN 0.491 nan 8.370 nan 0.000 0.391 71 K N -0.500 119.886 120.400 -0.024 0.000 3.512 71 K HA -0.243 4.078 4.320 0.001 0.000 0.309 71 K C 1.507 178.095 176.600 -0.021 0.000 1.350 71 K CA 1.306 57.582 56.287 -0.018 0.000 0.960 71 K CB -1.648 30.847 32.500 -0.009 0.000 1.290 71 K HN 0.567 nan 8.250 nan 0.000 0.454 72 R N 0.658 121.140 120.500 -0.031 0.000 2.090 72 R HA -0.026 4.315 4.340 0.001 0.000 0.228 72 R C 1.318 177.594 176.300 -0.041 0.000 1.110 72 R CA 1.591 57.671 56.100 -0.033 0.000 0.973 72 R CB 0.127 30.403 30.300 -0.041 0.000 0.869 72 R HN 0.262 nan 8.270 nan 0.000 0.440 73 V N -3.245 116.633 119.914 -0.059 0.000 3.159 73 V HA 0.507 4.628 4.120 0.001 0.000 0.308 73 V C -2.873 173.174 176.094 -0.079 0.000 1.190 73 V CA -3.121 59.133 62.300 -0.076 0.000 1.037 73 V CB 2.220 33.965 31.823 -0.130 0.000 1.060 73 V HN -0.171 nan 8.190 nan 0.000 0.437 74 P HA 0.293 nan 4.420 nan 0.000 0.268 74 P C -0.624 176.604 177.300 -0.120 0.000 1.204 74 P CA 0.071 63.132 63.100 -0.065 0.000 0.768 74 P CB 0.893 32.584 31.700 -0.015 0.000 0.842 75 V N 5.447 125.310 119.914 -0.085 0.000 2.347 75 V HA 0.326 4.447 4.120 0.001 0.000 0.280 75 V C 0.448 176.499 176.094 -0.072 0.000 1.021 75 V CA -0.347 61.895 62.300 -0.096 0.000 0.847 75 V CB 0.734 32.512 31.823 -0.075 0.000 0.990 75 V HN 0.385 nan 8.190 nan 0.000 0.444 76 I N 4.455 124.970 120.570 -0.092 0.000 2.355 76 I HA 0.612 4.782 4.170 0.001 0.000 0.288 76 I C 0.482 176.568 176.117 -0.052 0.000 0.999 76 I CA -0.484 60.780 61.300 -0.060 0.000 1.163 76 I CB 1.702 39.658 38.000 -0.074 0.000 1.316 76 I HN 0.632 nan 8.210 nan 0.000 0.454 77 A N 5.059 127.866 122.820 -0.022 0.000 2.276 77 A HA 0.622 4.942 4.320 0.001 0.000 0.300 77 A C 0.546 178.138 177.584 0.014 0.000 1.235 77 A CA -0.454 51.577 52.037 -0.010 0.000 0.867 77 A CB 0.422 19.421 19.000 -0.002 0.000 1.137 77 A HN 0.855 nan 8.150 nan 0.000 0.527 78 G N 1.676 110.488 108.800 0.019 0.000 2.367 78 G HA2 0.392 4.352 3.960 0.001 0.000 0.280 78 G HA3 0.392 4.352 3.960 0.001 0.000 0.280 78 G C 0.754 175.699 174.900 0.076 0.000 1.175 78 G CA 0.560 45.697 45.100 0.062 0.000 1.001 78 G HN 1.103 nan 8.290 nan 0.000 0.437 79 T N -0.284 114.328 114.554 0.096 0.000 2.986 79 T HA 0.291 4.641 4.350 0.001 0.000 0.264 79 T C 1.161 175.934 174.700 0.122 0.000 0.964 79 T CA 0.373 62.527 62.100 0.089 0.000 0.895 79 T CB 0.576 69.480 68.868 0.060 0.000 1.163 79 T HN 0.638 nan 8.240 nan 0.000 0.517 80 G N 1.976 110.881 108.800 0.174 0.000 2.403 80 G HA2 0.494 4.454 3.960 0.001 0.000 0.259 80 G HA3 0.494 4.454 3.960 0.001 0.000 0.259 80 G C 0.043 175.092 174.900 0.247 0.000 1.244 80 G CA 0.227 45.461 45.100 0.223 0.000 0.849 80 G HN 0.590 nan 8.290 nan 0.000 0.532 81 T N -1.146 113.537 114.554 0.215 0.000 2.676 81 T HA 0.345 4.695 4.350 0.001 0.000 0.269 81 T C 0.872 175.560 174.700 -0.020 0.000 0.952 81 T CA -0.439 61.773 62.100 0.187 0.000 1.040 81 T CB 1.423 70.374 68.868 0.140 0.000 1.352 81 T HN 0.389 nan 8.240 nan 0.000 0.554 82 N N 0.083 118.583 118.700 -0.333 0.000 2.313 82 N HA 0.141 4.881 4.740 0.001 0.000 0.207 82 N C -0.585 174.776 175.510 -0.249 0.000 1.141 82 N CA -0.223 52.517 53.050 -0.516 0.000 0.830 82 N CB -0.073 37.861 38.487 -0.922 0.000 1.008 82 N HN 0.671 nan 8.380 nan 0.000 0.481 83 D N -0.265 120.088 120.400 -0.077 0.000 2.505 83 D HA 0.231 4.871 4.640 0.001 0.000 0.250 83 D C 0.181 176.518 176.300 0.061 0.000 1.164 83 D CA -0.313 53.674 54.000 -0.021 0.000 0.870 83 D CB 1.690 42.481 40.800 -0.014 0.000 1.160 83 D HN -0.078 nan 8.370 nan 0.000 0.549 84 T N 2.562 117.170 114.554 0.089 0.000 2.708 84 T HA -0.170 4.181 4.350 0.001 0.000 0.266 84 T C 1.464 176.163 174.700 -0.001 0.000 1.037 84 T CA 1.230 63.379 62.100 0.081 0.000 1.146 84 T CB 0.093 69.019 68.868 0.097 0.000 0.865 84 T HN 0.403 nan 8.240 nan 0.000 0.435 85 E N 1.467 121.669 120.200 0.004 0.000 2.051 85 E HA -0.091 4.260 4.350 0.001 0.000 0.192 85 E C 2.120 178.720 176.600 0.001 0.000 0.991 85 E CA 1.442 57.840 56.400 -0.004 0.000 0.799 85 E CB -0.136 29.563 29.700 -0.002 0.000 0.748 85 E HN 0.386 nan 8.360 nan 0.000 0.449 86 K N -0.375 120.032 120.400 0.011 0.000 2.148 86 K HA -0.024 4.297 4.320 0.001 0.000 0.204 86 K C 2.279 178.893 176.600 0.023 0.000 1.050 86 K CA 1.209 57.508 56.287 0.019 0.000 0.942 86 K CB -0.044 32.472 32.500 0.027 0.000 0.724 86 K HN 0.016 nan 8.250 nan 0.000 0.446 87 S N 1.341 117.056 115.700 0.026 0.000 2.382 87 S HA -0.098 4.373 4.470 0.001 0.000 0.228 87 S C 1.931 176.527 174.600 -0.007 0.000 1.027 87 S CA 0.990 59.204 58.200 0.024 0.000 0.991 87 S CB -0.198 63.013 63.200 0.018 0.000 0.823 87 S HN 0.204 nan 8.310 nan 0.000 0.469 88 I N 1.666 122.219 120.570 -0.027 0.000 2.142 88 I HA -0.227 3.943 4.170 0.001 0.000 0.240 88 I C 2.669 178.777 176.117 -0.014 0.000 1.078 88 I CA 1.046 62.328 61.300 -0.030 0.000 1.343 88 I CB -0.364 37.616 38.000 -0.032 0.000 1.046 88 I HN 0.234 nan 8.210 nan 0.000 0.405 89 Q N 0.703 120.500 119.800 -0.005 0.000 2.061 89 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 89 Q C 2.432 178.435 176.000 0.005 0.000 0.984 89 Q CA 2.059 57.862 55.803 0.001 0.000 0.846 89 Q CB -0.846 27.895 28.738 0.006 0.000 0.902 89 Q HN 0.582 nan 8.270 nan 0.000 0.421 90 A N 0.564 123.392 122.820 0.013 0.000 1.933 90 A HA -0.139 4.181 4.320 0.001 0.000 0.218 90 A C 2.463 180.055 177.584 0.014 0.000 1.175 90 A CA 1.799 53.848 52.037 0.020 0.000 0.628 90 A CB -0.473 18.548 19.000 0.035 0.000 0.814 90 A HN 0.338 nan 8.150 nan 0.000 0.444 91 S N -0.188 115.517 115.700 0.008 0.000 2.368 91 S HA -0.059 4.412 4.470 0.001 0.000 0.224 91 S C 1.802 176.395 174.600 -0.012 0.000 1.029 91 S CA 1.303 59.503 58.200 -0.000 0.000 0.988 91 S CB -0.450 62.745 63.200 -0.008 0.000 0.838 91 S HN 0.547 nan 8.310 nan 0.000 0.462 92 I N 1.411 121.971 120.570 -0.016 0.000 2.226 92 I HA -0.226 3.944 4.170 0.001 0.000 0.245 92 I C 2.759 178.869 176.117 -0.012 0.000 1.100 92 I CA 1.284 62.572 61.300 -0.019 0.000 1.374 92 I CB -0.313 37.676 38.000 -0.018 0.000 1.057 92 I HN 0.275 nan 8.210 nan 0.000 0.413 93 Q N 1.229 121.026 119.800 -0.005 0.000 2.119 93 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 93 Q C 2.131 178.130 176.000 -0.002 0.000 0.972 93 Q CA 1.991 57.793 55.803 -0.001 0.000 0.847 93 Q CB -0.270 28.470 28.738 0.004 0.000 0.903 93 Q HN 0.475 nan 8.270 nan 0.000 0.433 94 A N 0.726 123.545 122.820 -0.001 0.000 1.902 94 A HA -0.216 4.104 4.320 0.001 0.000 0.217 94 A C 2.079 179.660 177.584 -0.006 0.000 1.181 94 A CA 1.781 53.817 52.037 -0.002 0.000 0.623 94 A CB -0.641 18.360 19.000 0.002 0.000 0.818 94 A HN 0.417 nan 8.150 nan 0.000 0.443 95 K N -0.293 120.101 120.400 -0.010 0.000 2.057 95 K HA -0.107 4.213 4.320 0.001 0.000 0.207 95 K C 2.126 178.720 176.600 -0.010 0.000 1.049 95 K CA 1.258 57.537 56.287 -0.014 0.000 0.931 95 K CB -0.336 32.148 32.500 -0.026 0.000 0.714 95 K HN 0.364 nan 8.250 nan 0.000 0.440 96 A N 1.141 123.956 122.820 -0.009 0.000 1.972 96 A HA -0.100 4.221 4.320 0.001 0.000 0.219 96 A C 2.005 179.586 177.584 -0.004 0.000 1.169 96 A CA 1.152 53.185 52.037 -0.006 0.000 0.635 96 A CB -0.455 18.542 19.000 -0.005 0.000 0.810 96 A HN 0.339 nan 8.150 nan 0.000 0.446 97 L N -1.647 119.573 121.223 -0.005 0.000 2.478 97 L HA 0.127 4.467 4.340 0.001 0.000 0.223 97 L C 1.637 178.503 176.870 -0.007 0.000 1.140 97 L CA 0.686 55.523 54.840 -0.005 0.000 0.842 97 L CB -0.136 41.919 42.059 -0.005 0.000 0.953 97 L HN 0.609 nan 8.230 nan 0.000 0.452 98 G N -0.526 108.269 108.800 -0.007 0.000 2.143 98 G HA2 -0.153 3.808 3.960 0.001 0.000 0.175 98 G HA3 -0.153 3.808 3.960 0.001 0.000 0.175 98 G C 0.307 175.201 174.900 -0.009 0.000 1.004 98 G CA -0.243 44.853 45.100 -0.007 0.000 0.671 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 A N 0.095 122.910 122.820 -0.009 0.000 2.483 99 A HA 0.510 4.830 4.320 0.001 0.000 0.238 99 A C 1.190 178.772 177.584 -0.003 0.000 1.070 99 A CA 0.891 52.921 52.037 -0.011 0.000 0.770 99 A CB 0.311 19.305 19.000 -0.010 0.000 1.008 99 A HN 0.239 nan 8.150 nan 0.000 0.497 100 D N 0.311 120.710 120.400 -0.002 0.000 2.305 100 D HA 0.320 4.961 4.640 0.001 0.000 0.206 100 D C 0.615 176.934 176.300 0.030 0.000 0.974 100 D CA 1.627 55.636 54.000 0.015 0.000 0.871 100 D CB 0.310 41.117 40.800 0.013 0.000 0.947 100 D HN 0.736 nan 8.370 nan 0.000 0.516 101 A N 0.437 123.270 122.820 0.022 0.000 2.601 101 A HA 0.595 4.916 4.320 0.001 0.000 0.291 101 A C -1.322 176.276 177.584 0.022 0.000 1.075 101 A CA -0.842 51.216 52.037 0.036 0.000 0.671 101 A CB 0.956 19.988 19.000 0.055 0.000 1.277 101 A HN 0.090 nan 8.150 nan 0.000 0.417 102 I N -1.789 118.801 120.570 0.033 0.000 2.740 102 I HA 0.840 5.010 4.170 0.001 0.000 0.303 102 I C -0.509 175.639 176.117 0.052 0.000 1.044 102 I CA -0.989 60.332 61.300 0.036 0.000 1.064 102 I CB 2.151 40.172 38.000 0.036 0.000 1.249 102 I HN 0.786 nan 8.210 nan 0.000 0.433 103 M N 5.745 125.384 119.600 0.065 0.000 2.311 103 M HA 0.574 5.055 4.480 0.001 0.000 0.325 103 M C -2.026 174.383 176.300 0.181 0.000 1.061 103 M CA -0.666 54.692 55.300 0.096 0.000 0.957 103 M CB 1.781 34.406 32.600 0.042 0.000 1.646 103 M HN 0.646 nan 8.290 nan 0.000 0.434 104 L N 6.666 128.038 121.223 0.248 0.000 2.345 104 L HA 0.511 4.851 4.340 0.001 0.000 0.274 104 L C -0.323 176.863 176.870 0.527 0.000 0.999 104 L CA -0.594 54.480 54.840 0.390 0.000 0.849 104 L CB 1.638 43.978 42.059 0.469 0.000 1.220 104 L HN 0.758 nan 8.230 nan 0.000 0.422 105 I N 2.317 123.175 120.570 0.480 0.000 2.836 105 I HA 0.069 4.239 4.170 0.001 0.000 0.285 105 I C 1.029 177.389 176.117 0.405 0.000 1.174 105 I CA 0.091 61.596 61.300 0.341 0.000 1.405 105 I CB 1.385 39.479 38.000 0.157 0.000 1.385 105 I HN 0.737 nan 8.210 nan 0.000 0.594 106 T N 4.371 119.108 114.554 0.306 0.000 2.855 106 T HA 0.254 4.604 4.350 0.001 0.000 0.314 106 T C -2.324 172.369 174.700 -0.011 0.000 1.077 106 T CA -1.115 61.078 62.100 0.155 0.000 1.095 106 T CB 0.373 69.315 68.868 0.123 0.000 0.987 106 T HN 0.358 nan 8.240 nan 0.000 0.546 107 P HA 0.237 nan 4.420 nan 0.000 0.270 107 P C -1.048 176.169 177.300 -0.137 0.000 1.221 107 P CA 0.031 62.900 63.100 -0.385 0.000 0.788 107 P CB -0.013 31.399 31.700 -0.479 0.000 0.904 108 Y N -2.151 118.105 120.300 -0.073 0.000 2.624 108 Y HA 0.450 5.001 4.550 0.001 0.000 0.334 108 Y C 0.505 176.451 175.900 0.078 0.000 1.155 108 Y CA -1.180 56.915 58.100 -0.008 0.000 1.046 108 Y CB -0.039 38.419 38.460 -0.004 0.000 1.316 108 Y HN 0.472 nan 8.280 nan 0.000 0.457 109 Y N 2.138 122.512 120.300 0.124 0.000 2.728 109 Y HA -0.481 4.069 4.550 0.001 0.000 0.481 109 Y C 1.514 177.396 175.900 -0.030 0.000 1.108 109 Y CA 3.008 61.139 58.100 0.052 0.000 2.921 109 Y CB -1.769 36.742 38.460 0.084 0.000 1.016 109 Y HN 0.907 nan 8.280 nan 0.000 0.580 110 N N 2.272 120.761 118.700 -0.351 0.000 2.216 110 N HA -0.013 4.728 4.740 0.001 0.000 0.183 110 N C 0.730 176.109 175.510 -0.219 0.000 1.017 110 N CA 1.589 54.409 53.050 -0.383 0.000 0.861 110 N CB -0.340 37.929 38.487 -0.363 0.000 0.986 110 N HN 0.792 nan 8.380 nan 0.000 0.428 111 K N -1.908 118.387 120.400 -0.174 0.000 1.550 111 K HA -0.226 4.094 4.320 0.001 0.000 0.655 111 K C -0.239 176.259 176.600 -0.170 0.000 1.846 111 K CA 1.406 57.611 56.287 -0.136 0.000 1.076 111 K CB -1.442 31.016 32.500 -0.071 0.000 1.876 111 K HN 0.456 nan 8.250 nan 0.000 0.594 112 T N -0.802 113.672 114.554 -0.133 0.000 2.677 112 T HA 0.353 4.703 4.350 0.001 0.000 0.305 112 T C -1.811 172.844 174.700 -0.074 0.000 1.569 112 T CA -0.224 61.803 62.100 -0.121 0.000 0.984 112 T CB 1.001 69.771 68.868 -0.163 0.000 1.629 112 T HN 0.746 nan 8.240 nan 0.000 0.494 113 N N 1.248 119.915 118.700 -0.055 0.000 2.448 113 N HA 0.338 5.079 4.740 0.001 0.000 0.274 113 N C 0.920 176.425 175.510 -0.009 0.000 1.239 113 N CA -0.415 52.620 53.050 -0.025 0.000 0.982 113 N CB 0.208 38.685 38.487 -0.017 0.000 1.199 113 N HN 0.474 nan 8.380 nan 0.000 0.576 114 Q N -0.049 119.760 119.800 0.016 0.000 2.167 114 Q HA 0.000 4.341 4.340 0.001 0.000 0.202 114 Q C 1.671 177.697 176.000 0.043 0.000 0.970 114 Q CA 1.270 57.098 55.803 0.042 0.000 0.855 114 Q CB -0.284 28.485 28.738 0.052 0.000 0.911 114 Q HN 0.611 nan 8.270 nan 0.000 0.438 115 R N -0.218 120.297 120.500 0.026 0.000 2.096 115 R HA -0.095 4.245 4.340 0.001 0.000 0.235 115 R C 2.346 178.658 176.300 0.020 0.000 1.127 115 R CA 1.238 57.354 56.100 0.026 0.000 0.968 115 R CB -0.533 29.776 30.300 0.016 0.000 0.861 115 R HN 0.323 nan 8.270 nan 0.000 0.440 116 G N 1.089 109.885 108.800 -0.007 0.000 2.422 116 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 116 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 116 G C 1.458 176.331 174.900 -0.045 0.000 1.146 116 G CA 0.318 45.398 45.100 -0.033 0.000 0.769 116 G HN 0.119 nan 8.290 nan 0.000 0.547 117 L N 0.217 121.416 121.223 -0.040 0.000 2.046 117 L HA -0.112 4.229 4.340 0.001 0.000 0.208 117 L C 3.014 179.942 176.870 0.096 0.000 1.077 117 L CA 0.627 55.436 54.840 -0.052 0.000 0.747 117 L CB -0.514 41.608 42.059 0.105 0.000 0.896 117 L HN 0.103 nan 8.230 nan 0.000 0.432 118 V N -0.079 119.918 119.914 0.137 0.000 2.295 118 V HA -0.307 3.813 4.120 0.001 0.000 0.246 118 V C 2.503 178.677 176.094 0.132 0.000 1.049 118 V CA 1.790 64.191 62.300 0.169 0.000 1.024 118 V CB -0.522 31.374 31.823 0.121 0.000 0.648 118 V HN 0.418 nan 8.190 nan 0.000 0.447 119 K N -0.794 119.654 120.400 0.079 0.000 2.057 119 K HA -0.239 4.081 4.320 0.001 0.000 0.207 119 K C 2.181 178.811 176.600 0.050 0.000 1.049 119 K CA 1.974 58.297 56.287 0.060 0.000 0.931 119 K CB -0.373 32.148 32.500 0.036 0.000 0.714 119 K HN 0.621 nan 8.250 nan 0.000 0.440 120 H N 0.202 119.212 119.070 -0.100 0.000 2.253 120 H HA -0.153 4.403 4.556 0.001 0.000 0.296 120 H C 1.795 177.057 175.328 -0.110 0.000 1.074 120 H CA 2.159 58.096 56.048 -0.185 0.000 1.263 120 H CB -0.220 29.306 29.762 -0.393 0.000 1.363 120 H HN 0.050 nan 8.280 nan 0.000 0.489 121 F N 1.102 121.065 119.950 0.022 0.000 2.134 121 F HA -0.075 4.452 4.527 0.000 0.000 0.299 121 F C 2.587 178.314 175.800 -0.122 0.000 1.097 121 F CA 1.511 59.474 58.000 -0.061 0.000 1.264 121 F CB -0.556 38.479 39.000 0.059 0.000 1.001 121 F HN 0.355 nan 8.300 nan 0.000 0.479 122 E N -0.073 120.195 120.200 0.114 0.000 2.106 122 E HA -0.149 4.201 4.350 0.001 0.000 0.192 122 E C 2.436 179.046 176.600 0.017 0.000 0.984 122 E CA 0.912 57.328 56.400 0.027 0.000 0.806 122 E CB -0.333 29.456 29.700 0.148 0.000 0.750 122 E HN 0.338 nan 8.360 nan 0.000 0.458 123 A N 1.281 124.103 122.820 0.005 0.000 1.908 123 A HA -0.192 4.128 4.320 0.001 0.000 0.218 123 A C 2.167 179.724 177.584 -0.045 0.000 1.181 123 A CA 1.229 53.258 52.037 -0.012 0.000 0.627 123 A CB -0.585 18.394 19.000 -0.034 0.000 0.818 123 A HN 0.133 nan 8.150 nan 0.000 0.445 124 I N -0.361 120.150 120.570 -0.099 0.000 2.202 124 I HA -0.219 3.951 4.170 0.001 0.000 0.242 124 I C 2.970 179.045 176.117 -0.070 0.000 1.091 124 I CA 0.963 62.206 61.300 -0.095 0.000 1.368 124 I CB -0.395 37.526 38.000 -0.133 0.000 1.058 124 I HN 0.331 nan 8.210 nan 0.000 0.410 125 A N 0.688 123.454 122.820 -0.090 0.000 1.908 125 A HA -0.261 4.059 4.320 0.001 0.000 0.218 125 A C 1.973 179.544 177.584 -0.022 0.000 1.181 125 A CA 2.227 54.189 52.037 -0.124 0.000 0.627 125 A CB -0.671 18.064 19.000 -0.442 0.000 0.818 125 A HN 0.349 nan 8.150 nan 0.000 0.445 126 D N -0.036 120.407 120.400 0.072 0.000 2.123 126 D HA -0.072 4.568 4.640 0.001 0.000 0.196 126 D C 2.240 178.553 176.300 0.023 0.000 0.992 126 D CA 1.631 55.725 54.000 0.156 0.000 0.833 126 D CB -0.440 40.455 40.800 0.158 0.000 0.954 126 D HN 0.437 nan 8.370 nan 0.000 0.455 127 A N 0.358 123.168 122.820 -0.017 0.000 1.898 127 A HA -0.092 4.229 4.320 0.001 0.000 0.216 127 A C 2.377 179.911 177.584 -0.083 0.000 1.181 127 A CA 1.255 53.269 52.037 -0.038 0.000 0.620 127 A CB -0.679 18.301 19.000 -0.034 0.000 0.819 127 A HN 0.195 nan 8.150 nan 0.000 0.442 128 V N -0.606 119.236 119.914 -0.120 0.000 2.649 128 V HA -0.011 4.110 4.120 0.001 0.000 0.248 128 V C 0.544 176.476 176.094 -0.270 0.000 1.054 128 V CA 1.415 63.628 62.300 -0.145 0.000 1.073 128 V CB -0.754 31.007 31.823 -0.103 0.000 0.699 128 V HN 0.666 nan 8.190 nan 0.000 0.463 129 K N -0.025 120.055 120.400 -0.533 0.000 3.278 129 K HA -0.218 4.102 4.320 0.001 0.000 0.270 129 K C -0.710 175.465 176.600 -0.708 0.000 0.955 129 K CA 0.599 56.176 56.287 -1.183 0.000 0.723 129 K CB -1.255 30.869 32.500 -0.628 0.000 1.382 129 K HN 0.357 nan 8.250 nan 0.000 0.461 130 L N -0.839 120.127 121.223 -0.428 0.000 2.466 130 L HA 0.498 4.839 4.340 0.001 0.000 0.258 130 L C -2.613 174.313 176.870 0.094 0.000 0.973 130 L CA -2.086 52.719 54.840 -0.058 0.000 0.826 130 L CB 1.968 43.997 42.059 -0.050 0.000 1.372 130 L HN -0.218 nan 8.230 nan 0.000 0.409 131 P HA 0.099 nan 4.420 nan 0.000 0.262 131 P C -1.263 176.104 177.300 0.112 0.000 1.182 131 P CA 0.148 63.352 63.100 0.174 0.000 0.761 131 P CB 0.446 32.227 31.700 0.136 0.000 0.795 132 V N 5.076 125.058 119.914 0.113 0.000 2.495 132 V HA 0.252 4.373 4.120 0.001 0.000 0.298 132 V C 0.072 176.190 176.094 0.039 0.000 1.031 132 V CA -0.633 61.708 62.300 0.068 0.000 0.871 132 V CB 2.235 34.090 31.823 0.054 0.000 0.988 132 V HN 0.177 nan 8.190 nan 0.000 0.432 133 V N 6.441 126.376 119.914 0.035 0.000 2.347 133 V HA 0.400 4.520 4.120 0.001 0.000 0.280 133 V C 0.174 176.282 176.094 0.023 0.000 1.021 133 V CA -0.463 61.849 62.300 0.019 0.000 0.847 133 V CB 1.252 33.107 31.823 0.054 0.000 0.990 133 V HN 0.633 nan 8.190 nan 0.000 0.444 134 L N 4.600 125.804 121.223 -0.031 0.000 2.452 134 L HA 0.342 4.682 4.340 0.001 0.000 0.267 134 L C -0.553 176.407 176.870 0.149 0.000 1.188 134 L CA -0.177 54.610 54.840 -0.088 0.000 0.821 134 L CB 0.246 42.172 42.059 -0.222 0.000 1.102 134 L HN 0.599 nan 8.230 nan 0.000 0.470 135 Y N 2.640 122.975 120.300 0.059 0.000 2.331 135 Y HA 0.382 4.932 4.550 0.000 0.000 0.326 135 Y C -1.050 174.934 175.900 0.141 0.000 1.020 135 Y CA -1.842 56.323 58.100 0.108 0.000 1.136 135 Y CB 1.291 39.821 38.460 0.117 0.000 1.157 135 Y HN 0.543 nan 8.280 nan 0.000 0.444 136 N N 4.672 123.534 118.700 0.271 0.000 2.443 136 N HA 0.475 5.215 4.740 0.001 0.000 0.269 136 N C -2.007 173.498 175.510 -0.008 0.000 0.985 136 N CA -0.262 52.833 53.050 0.076 0.000 0.921 136 N CB 1.642 40.191 38.487 0.104 0.000 1.195 136 N HN 0.435 nan 8.380 nan 0.000 0.492 137 V N 6.932 126.754 119.914 -0.152 0.000 2.564 137 V HA 0.430 4.551 4.120 0.001 0.000 0.259 137 V C -2.015 174.013 176.094 -0.111 0.000 0.936 137 V CA -1.690 60.534 62.300 -0.128 0.000 0.867 137 V CB 1.590 33.300 31.823 -0.188 0.000 1.076 137 V HN 0.556 nan 8.190 nan 0.000 0.476 138 P HA -0.134 nan 4.420 nan 0.000 0.219 138 P C 1.763 179.035 177.300 -0.048 0.000 1.146 138 P CA 1.988 65.048 63.100 -0.067 0.000 0.808 138 P CB 0.165 31.815 31.700 -0.082 0.000 0.779 139 S N -1.184 114.489 115.700 -0.045 0.000 2.507 139 S HA -0.052 4.418 4.470 0.001 0.000 0.235 139 S C 1.743 176.321 174.600 -0.037 0.000 0.988 139 S CA 0.680 58.862 58.200 -0.030 0.000 0.944 139 S CB -0.631 62.559 63.200 -0.018 0.000 0.762 139 S HN 0.188 nan 8.310 nan 0.000 0.526 140 R N 0.254 120.718 120.500 -0.060 0.000 2.344 140 R HA 0.157 4.497 4.340 0.001 0.000 0.209 140 R C 1.809 178.069 176.300 -0.067 0.000 0.886 140 R CA 1.038 57.089 56.100 -0.083 0.000 1.040 140 R CB 0.222 30.444 30.300 -0.131 0.000 1.114 140 R HN 0.671 nan 8.270 nan 0.000 0.547 141 T N -3.278 111.254 114.554 -0.036 0.000 2.959 141 T HA 0.064 4.414 4.350 0.001 0.000 0.254 141 T C 0.655 175.381 174.700 0.043 0.000 1.003 141 T CA -0.104 62.020 62.100 0.040 0.000 0.950 141 T CB 0.119 69.010 68.868 0.038 0.000 1.090 141 T HN 0.028 nan 8.240 nan 0.000 0.503 142 N N 1.566 120.272 118.700 0.011 0.000 2.696 142 N HA -0.159 4.582 4.740 0.001 0.000 0.249 142 N C -0.140 175.373 175.510 0.005 0.000 1.090 142 N CA 1.429 54.484 53.050 0.008 0.000 0.716 142 N CB -1.524 36.976 38.487 0.021 0.000 1.020 142 N HN 0.965 nan 8.380 nan 0.000 0.548 143 M N -4.560 115.040 119.600 -0.001 0.000 2.755 143 M HA 0.631 5.111 4.480 0.001 0.000 0.273 143 M C -0.437 175.859 176.300 -0.007 0.000 1.278 143 M CA -0.749 54.551 55.300 -0.001 0.000 0.819 143 M CB 2.244 34.844 32.600 0.000 0.000 1.694 143 M HN -0.099 nan 8.290 nan 0.000 0.460 144 T N 0.266 114.826 114.554 0.010 0.000 2.883 144 T HA 0.722 5.072 4.350 0.001 0.000 0.296 144 T C -1.516 173.240 174.700 0.094 0.000 1.117 144 T CA -0.801 61.306 62.100 0.012 0.000 1.006 144 T CB 1.504 70.352 68.868 -0.034 0.000 1.191 144 T HN 0.643 nan 8.240 nan 0.000 0.508 145 I N 3.710 124.372 120.570 0.154 0.000 2.307 145 I HA 0.302 4.473 4.170 0.001 0.000 0.287 145 I C 0.555 176.842 176.117 0.283 0.000 1.054 145 I CA -0.809 60.630 61.300 0.231 0.000 1.218 145 I CB 0.920 39.080 38.000 0.268 0.000 1.398 145 I HN 0.499 nan 8.210 nan 0.000 0.475 146 E N 7.330 127.653 120.200 0.206 0.000 2.418 146 E HA 0.035 4.385 4.350 0.001 0.000 0.261 146 E C -1.561 175.116 176.600 0.129 0.000 1.070 146 E CA -1.478 55.041 56.400 0.198 0.000 0.931 146 E CB 0.475 30.244 29.700 0.115 0.000 0.954 146 E HN 0.314 nan 8.360 nan 0.000 0.439 147 P HA -0.211 nan 4.420 nan 0.000 0.216 147 P C 1.235 178.492 177.300 -0.070 0.000 1.153 147 P CA 2.534 65.567 63.100 -0.112 0.000 0.858 147 P CB 0.219 31.819 31.700 -0.168 0.000 0.789 148 E N -0.735 119.449 120.200 -0.026 0.000 2.153 148 E HA -0.185 4.165 4.350 0.001 0.000 0.194 148 E C 1.916 178.510 176.600 -0.011 0.000 0.988 148 E CA 2.038 58.424 56.400 -0.024 0.000 0.811 148 E CB -2.121 27.576 29.700 -0.004 0.000 0.746 148 E HN 0.290 nan 8.360 nan 0.000 0.466 149 T N 0.297 114.865 114.554 0.023 0.000 2.812 149 T HA -0.072 4.278 4.350 0.001 0.000 0.264 149 T C 2.230 176.943 174.700 0.023 0.000 1.042 149 T CA 1.234 63.365 62.100 0.052 0.000 1.140 149 T CB -0.204 68.728 68.868 0.107 0.000 0.870 149 T HN 0.291 nan 8.240 nan 0.000 0.445 150 V N 1.676 121.585 119.914 -0.010 0.000 2.332 150 V HA -0.229 3.892 4.120 0.001 0.000 0.248 150 V C 2.537 178.490 176.094 -0.235 0.000 1.055 150 V CA 2.000 64.237 62.300 -0.104 0.000 1.038 150 V CB -0.644 31.110 31.823 -0.116 0.000 0.651 150 V HN 0.557 nan 8.190 nan 0.000 0.450 151 E N 0.129 120.217 120.200 -0.186 0.000 2.038 151 E HA -0.239 4.111 4.350 0.001 0.000 0.195 151 E C 2.215 178.734 176.600 -0.135 0.000 1.000 151 E CA 1.905 58.190 56.400 -0.192 0.000 0.803 151 E CB -0.205 29.420 29.700 -0.125 0.000 0.750 151 E HN 0.602 nan 8.360 nan 0.000 0.448 152 I N 0.808 121.340 120.570 -0.064 0.000 2.163 152 I HA -0.320 3.851 4.170 0.001 0.000 0.243 152 I C 2.450 178.572 176.117 0.009 0.000 1.085 152 I CA 1.075 62.367 61.300 -0.013 0.000 1.347 152 I CB -0.206 37.809 38.000 0.025 0.000 1.044 152 I HN 0.230 nan 8.210 nan 0.000 0.408 153 L N 0.242 121.468 121.223 0.006 0.000 2.141 153 L HA -0.164 4.176 4.340 0.001 0.000 0.209 153 L C 2.740 179.634 176.870 0.040 0.000 1.094 153 L CA 1.433 56.305 54.840 0.054 0.000 0.763 153 L CB -0.622 41.464 42.059 0.045 0.000 0.908 153 L HN 0.368 nan 8.230 nan 0.000 0.437 154 S N -0.761 114.849 115.700 -0.151 0.000 2.442 154 S HA -0.226 4.244 4.470 0.001 0.000 0.236 154 S C 1.756 176.350 174.600 -0.010 0.000 1.007 154 S CA 0.875 58.946 58.200 -0.215 0.000 0.965 154 S CB -0.296 62.444 63.200 -0.766 0.000 0.773 154 S HN 0.519 nan 8.310 nan 0.000 0.504 155 Q N 0.029 119.826 119.800 -0.005 0.000 2.435 155 Q HA 0.080 4.420 4.340 0.001 0.000 0.207 155 Q C 0.441 176.469 176.000 0.046 0.000 0.956 155 Q CA 0.294 56.104 55.803 0.011 0.000 0.917 155 Q CB -0.083 28.649 28.738 -0.010 0.000 0.997 155 Q HN 0.676 nan 8.270 nan 0.000 0.497 156 H N 2.078 121.165 119.070 0.028 0.000 2.886 156 H HA 0.008 4.564 4.556 0.001 0.000 0.329 156 H C -1.617 173.720 175.328 0.015 0.000 1.044 156 H CA -1.548 54.528 56.048 0.047 0.000 1.456 156 H CB 1.310 31.134 29.762 0.103 0.000 1.464 156 H HN -0.000 nan 8.280 nan 0.000 0.573 157 P HA -0.153 nan 4.420 nan 0.000 0.221 157 P C 0.434 177.622 177.300 -0.187 0.000 1.145 157 P CA 1.425 64.377 63.100 -0.246 0.000 0.795 157 P CB 0.003 31.388 31.700 -0.526 0.000 0.775 158 Y N -1.052 119.481 120.300 0.388 0.000 2.458 158 Y HA 0.283 4.834 4.550 0.000 0.000 0.256 158 Y C 1.428 177.435 175.900 0.179 0.000 1.159 158 Y CA -0.407 57.846 58.100 0.254 0.000 1.261 158 Y CB 0.118 38.717 38.460 0.233 0.000 1.119 158 Y HN -0.200 nan 8.280 nan 0.000 0.524 159 I N 1.661 122.426 120.570 0.325 0.000 2.297 159 I HA 0.117 4.287 4.170 0.001 0.000 0.291 159 I C 0.645 176.933 176.117 0.284 0.000 1.033 159 I CA -0.354 61.083 61.300 0.227 0.000 1.253 159 I CB 1.165 39.275 38.000 0.183 0.000 1.396 159 I HN -0.033 nan 8.210 nan 0.000 0.476 160 V N 2.671 122.659 119.914 0.123 0.000 3.398 160 V HA 0.726 4.846 4.120 0.001 0.000 0.298 160 V C 0.351 176.115 176.094 -0.550 0.000 1.496 160 V CA 0.198 62.494 62.300 -0.007 0.000 1.044 160 V CB 0.295 32.148 31.823 0.049 0.000 0.880 160 V HN 0.682 nan 8.190 nan 0.000 0.443 161 A N 0.496 122.844 122.820 -0.787 0.000 2.586 161 A HA 0.850 5.170 4.320 0.001 0.000 0.290 161 A C -2.141 175.067 177.584 -0.627 0.000 1.086 161 A CA -0.449 50.960 52.037 -1.048 0.000 0.665 161 A CB 1.944 20.718 19.000 -0.376 0.000 1.279 161 A HN 0.968 nan 8.150 nan 0.000 0.423 162 L N 0.334 121.317 121.223 -0.400 0.000 2.409 162 L HA 0.630 4.970 4.340 0.001 0.000 0.272 162 L C -0.353 176.569 176.870 0.086 0.000 0.980 162 L CA -0.286 54.562 54.840 0.014 0.000 0.826 162 L CB 1.734 43.935 42.059 0.237 0.000 1.268 162 L HN 0.704 nan 8.230 nan 0.000 0.407 163 K N 3.387 123.878 120.400 0.152 0.000 2.273 163 K HA 0.236 4.557 4.320 0.001 0.000 0.287 163 K C -0.971 175.752 176.600 0.205 0.000 1.089 163 K CA -0.285 56.089 56.287 0.146 0.000 0.909 163 K CB 0.410 32.895 32.500 -0.026 0.000 1.123 163 K HN 0.679 nan 8.250 nan 0.000 0.473 164 D N 4.084 124.570 120.400 0.144 0.000 2.454 164 D HA 0.218 4.858 4.640 0.001 0.000 0.225 164 D C -0.325 176.006 176.300 0.051 0.000 1.081 164 D CA -0.500 53.597 54.000 0.161 0.000 0.864 164 D CB 1.289 42.254 40.800 0.275 0.000 1.040 164 D HN 0.501 nan 8.370 nan 0.000 0.517 165 A N 3.049 125.918 122.820 0.080 0.000 2.610 165 A HA 0.146 4.466 4.320 0.001 0.000 0.286 165 A C 1.650 179.217 177.584 -0.027 0.000 1.306 165 A CA 0.194 52.255 52.037 0.041 0.000 0.942 165 A CB -0.489 18.596 19.000 0.141 0.000 1.112 165 A HN 0.575 nan 8.150 nan 0.000 0.527 166 T N -2.651 111.848 114.554 -0.092 0.000 2.915 166 T HA -0.123 4.227 4.350 0.001 0.000 0.269 166 T C 1.047 175.689 174.700 -0.097 0.000 1.071 166 T CA 0.954 62.952 62.100 -0.170 0.000 1.132 166 T CB -0.496 68.136 68.868 -0.393 0.000 0.878 166 T HN 0.498 nan 8.240 nan 0.000 0.479 167 N N 1.669 120.319 118.700 -0.083 0.000 2.708 167 N HA -0.166 4.574 4.740 0.001 0.000 0.249 167 N C -1.247 174.237 175.510 -0.042 0.000 1.097 167 N CA 1.031 54.051 53.050 -0.051 0.000 0.710 167 N CB -1.573 36.940 38.487 0.042 0.000 1.032 167 N HN 0.724 nan 8.380 nan 0.000 0.551 168 D N -0.693 119.627 120.400 -0.132 0.000 2.462 168 D HA 0.240 4.881 4.640 0.001 0.000 0.245 168 D C 0.429 176.701 176.300 -0.046 0.000 1.122 168 D CA -0.538 53.460 54.000 -0.003 0.000 0.864 168 D CB -0.170 40.638 40.800 0.012 0.000 1.098 168 D HN 0.092 nan 8.370 nan 0.000 0.541 169 F N 1.711 121.734 119.950 0.122 0.000 2.615 169 F HA 0.037 4.565 4.527 0.000 0.000 0.297 169 F C 2.188 178.030 175.800 0.071 0.000 1.124 169 F CA 0.193 58.246 58.000 0.089 0.000 1.451 169 F CB 0.256 39.283 39.000 0.046 0.000 1.103 169 F HN 0.377 nan 8.300 nan 0.000 0.569 170 E N 0.035 120.358 120.200 0.206 0.000 2.047 170 E HA -0.268 4.083 4.350 0.001 0.000 0.191 170 E C 2.101 178.772 176.600 0.119 0.000 0.987 170 E CA 1.469 57.952 56.400 0.137 0.000 0.799 170 E CB -0.704 29.068 29.700 0.120 0.000 0.752 170 E HN 0.505 nan 8.360 nan 0.000 0.449 171 Y N 0.238 120.547 120.300 0.014 0.000 2.128 171 Y HA -0.233 4.318 4.550 0.001 0.000 0.284 171 Y C 2.064 177.955 175.900 -0.015 0.000 1.154 171 Y CA 1.917 60.016 58.100 -0.001 0.000 1.149 171 Y CB -0.431 38.025 38.460 -0.007 0.000 0.976 171 Y HN 0.246 nan 8.280 nan 0.000 0.505 172 L N 0.886 122.129 121.223 0.034 0.000 2.012 172 L HA -0.207 4.133 4.340 0.001 0.000 0.210 172 L C 2.252 179.056 176.870 -0.109 0.000 1.073 172 L CA 2.465 57.255 54.840 -0.084 0.000 0.748 172 L CB -1.045 40.935 42.059 -0.132 0.000 0.891 172 L HN 0.332 nan 8.230 nan 0.000 0.431 173 E N -0.088 120.089 120.200 -0.038 0.000 2.077 173 E HA -0.230 4.120 4.350 0.001 0.000 0.193 173 E C 2.089 178.642 176.600 -0.078 0.000 0.989 173 E CA 1.748 58.127 56.400 -0.036 0.000 0.800 173 E CB -0.138 29.568 29.700 0.009 0.000 0.746 173 E HN 0.648 nan 8.360 nan 0.000 0.452 174 E N -0.698 119.438 120.200 -0.107 0.000 2.106 174 E HA -0.131 4.219 4.350 0.001 0.000 0.192 174 E C 2.104 178.587 176.600 -0.196 0.000 0.984 174 E CA 1.182 57.504 56.400 -0.131 0.000 0.806 174 E CB 0.089 29.719 29.700 -0.117 0.000 0.750 174 E HN 0.138 nan 8.360 nan 0.000 0.458 175 V N 1.432 121.163 119.914 -0.305 0.000 2.379 175 V HA -0.236 3.884 4.120 0.001 0.000 0.245 175 V C 2.081 178.074 176.094 -0.168 0.000 1.044 175 V CA 1.648 63.773 62.300 -0.291 0.000 1.036 175 V CB -0.335 31.254 31.823 -0.390 0.000 0.664 175 V HN 0.155 nan 8.190 nan 0.000 0.453 176 K N 0.128 120.450 120.400 -0.131 0.000 2.103 176 K HA -0.188 4.133 4.320 0.001 0.000 0.207 176 K C 2.361 178.918 176.600 -0.072 0.000 1.048 176 K CA 1.609 57.847 56.287 -0.082 0.000 0.930 176 K CB -0.235 32.223 32.500 -0.070 0.000 0.716 176 K HN 0.259 nan 8.250 nan 0.000 0.444 177 K N 0.413 120.767 120.400 -0.078 0.000 2.362 177 K HA -0.040 4.281 4.320 0.001 0.000 0.200 177 K C 1.796 178.355 176.600 -0.070 0.000 1.046 177 K CA 1.133 57.382 56.287 -0.063 0.000 0.952 177 K CB -0.159 32.307 32.500 -0.057 0.000 0.753 177 K HN 0.302 nan 8.250 nan 0.000 0.466 178 R N -0.518 119.925 120.500 -0.095 0.000 2.365 178 R HA 0.285 4.625 4.340 0.001 0.000 0.223 178 R C 0.371 176.593 176.300 -0.129 0.000 0.899 178 R CA 0.047 56.084 56.100 -0.106 0.000 1.059 178 R CB 0.190 30.416 30.300 -0.122 0.000 1.086 178 R HN 0.378 nan 8.270 nan 0.000 0.522 179 I N -3.618 116.877 120.570 -0.125 0.000 2.957 179 I HA 0.438 4.608 4.170 0.001 0.000 0.310 179 I C -0.918 175.173 176.117 -0.043 0.000 1.063 179 I CA -1.165 60.054 61.300 -0.135 0.000 1.033 179 I CB 1.555 39.415 38.000 -0.232 0.000 1.230 179 I HN -0.319 nan 8.210 nan 0.000 0.447 180 D N 1.953 122.352 120.400 -0.001 0.000 2.373 180 D HA 0.180 4.821 4.640 0.001 0.000 0.227 180 D C 0.922 177.284 176.300 0.104 0.000 1.091 180 D CA -0.096 53.926 54.000 0.037 0.000 0.840 180 D CB 1.629 42.445 40.800 0.026 0.000 1.060 180 D HN 0.772 nan 8.370 nan 0.000 0.502 181 T N 3.148 117.753 114.554 0.085 0.000 2.778 181 T HA -0.169 4.181 4.350 0.001 0.000 0.269 181 T C 1.394 176.210 174.700 0.193 0.000 1.050 181 T CA 1.365 63.534 62.100 0.115 0.000 1.137 181 T CB -0.020 68.886 68.868 0.064 0.000 0.860 181 T HN 0.355 nan 8.240 nan 0.000 0.468 182 N N 0.899 119.663 118.700 0.107 0.000 2.244 182 N HA -0.036 4.704 4.740 0.001 0.000 0.183 182 N C 1.912 177.397 175.510 -0.042 0.000 1.016 182 N CA 1.627 54.689 53.050 0.021 0.000 0.866 182 N CB -0.179 38.298 38.487 -0.017 0.000 0.980 182 N HN 0.653 nan 8.380 nan 0.000 0.430 183 S N -1.826 113.931 115.700 0.095 0.000 2.578 183 S HA 0.233 4.703 4.470 0.001 0.000 0.228 183 S C 0.034 174.786 174.600 0.253 0.000 1.022 183 S CA -0.604 57.656 58.200 0.100 0.000 0.967 183 S CB 0.194 63.437 63.200 0.070 0.000 0.914 183 S HN 0.140 nan 8.310 nan 0.000 0.515 184 F N 2.521 122.551 119.950 0.133 0.000 2.553 184 F HA 0.731 5.258 4.527 0.001 0.000 0.335 184 F C -0.283 175.469 175.800 -0.079 0.000 1.148 184 F CA -1.082 56.941 58.000 0.039 0.000 0.963 184 F CB 1.254 40.250 39.000 -0.006 0.000 1.217 184 F HN 0.217 nan 8.300 nan 0.000 0.441 185 A N 6.548 128.981 122.820 -0.646 0.000 2.327 185 A HA 0.718 5.038 4.320 0.001 0.000 0.283 185 A C -1.172 175.882 177.584 -0.882 0.000 1.127 185 A CA -0.517 50.939 52.037 -0.969 0.000 0.810 185 A CB 0.554 18.713 19.000 -1.402 0.000 1.066 185 A HN 0.785 nan 8.150 nan 0.000 0.492 186 L N 2.497 123.320 121.223 -0.665 0.000 2.298 186 L HA 0.412 4.752 4.340 0.001 0.000 0.284 186 L C -1.382 175.292 176.870 -0.327 0.000 1.013 186 L CA -0.255 54.398 54.840 -0.311 0.000 0.824 186 L CB 0.837 42.909 42.059 0.022 0.000 1.221 186 L HN 0.730 nan 8.230 nan 0.000 0.418 187 Y N 1.131 121.426 120.300 -0.009 0.000 2.352 187 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 187 Y C 0.740 176.489 175.900 -0.253 0.000 0.992 187 Y CA -0.578 57.470 58.100 -0.087 0.000 1.100 187 Y CB 2.170 40.560 38.460 -0.116 0.000 1.192 187 Y HN 0.534 nan 8.280 nan 0.000 0.458 188 S N 1.588 117.024 115.700 -0.441 0.000 2.560 188 S HA 0.225 4.695 4.470 0.001 0.000 0.284 188 S C 0.998 175.471 174.600 -0.210 0.000 1.327 188 S CA 0.105 57.867 58.200 -0.730 0.000 1.055 188 S CB 0.310 63.011 63.200 -0.832 0.000 0.868 188 S HN 0.989 nan 8.310 nan 0.000 0.506 189 G N 3.123 111.836 108.800 -0.144 0.000 3.690 189 G HA2 0.210 4.171 3.960 0.001 0.000 0.283 189 G HA3 0.210 4.171 3.960 0.001 0.000 0.283 189 G C -0.088 174.813 174.900 0.001 0.000 1.057 189 G CA -0.513 44.571 45.100 -0.027 0.000 0.821 189 G HN 0.743 nan 8.290 nan 0.000 0.526 190 N N -0.000 118.685 118.700 -0.024 0.000 2.549 190 N HA 0.162 4.902 4.740 0.001 0.000 0.281 190 N C 0.094 175.653 175.510 0.082 0.000 1.084 190 N CA -0.536 52.532 53.050 0.031 0.000 0.862 190 N CB 1.285 39.789 38.487 0.030 0.000 1.333 190 N HN -0.216 nan 8.380 nan 0.000 0.523 191 D N 1.741 122.220 120.400 0.132 0.000 2.158 191 D HA -0.185 4.456 4.640 0.001 0.000 0.197 191 D C 0.655 177.161 176.300 0.344 0.000 0.995 191 D CA 1.351 55.518 54.000 0.279 0.000 0.846 191 D CB 0.208 41.062 40.800 0.089 0.000 0.941 191 D HN 0.641 nan 8.370 nan 0.000 0.456 192 D N 0.354 120.893 120.400 0.232 0.000 2.263 192 D HA -0.119 4.522 4.640 0.001 0.000 0.208 192 D C 1.389 177.763 176.300 0.125 0.000 0.971 192 D CA 0.746 54.905 54.000 0.265 0.000 0.867 192 D CB -0.280 40.630 40.800 0.184 0.000 0.929 192 D HN 0.400 nan 8.370 nan 0.000 0.492 193 N N -0.284 118.470 118.700 0.090 0.000 2.203 193 N HA -0.065 4.675 4.740 0.001 0.000 0.207 193 N C 1.492 176.989 175.510 -0.021 0.000 1.130 193 N CA 0.204 53.306 53.050 0.086 0.000 0.861 193 N CB -0.253 38.427 38.487 0.321 0.000 1.005 193 N HN 0.110 nan 8.380 nan 0.000 0.507 194 V N -2.331 117.459 119.914 -0.207 0.000 2.490 194 V HA -0.147 3.974 4.120 0.001 0.000 0.250 194 V C 1.926 177.602 176.094 -0.698 0.000 1.061 194 V CA 1.191 63.158 62.300 -0.554 0.000 1.064 194 V CB -0.993 30.407 31.823 -0.705 0.000 0.670 194 V HN 0.095 nan 8.190 nan 0.000 0.461 195 V N 0.795 120.387 119.914 -0.536 0.000 2.255 195 V HA -0.314 3.806 4.120 0.001 0.000 0.247 195 V C 2.759 178.739 176.094 -0.190 0.000 1.051 195 V CA 2.730 64.820 62.300 -0.349 0.000 1.018 195 V CB -0.786 30.798 31.823 -0.399 0.000 0.641 195 V HN 0.716 nan 8.190 nan 0.000 0.445 196 E N -1.217 118.866 120.200 -0.195 0.000 2.106 196 E HA -0.252 4.099 4.350 0.001 0.000 0.192 196 E C 2.157 178.794 176.600 0.061 0.000 0.984 196 E CA 1.336 57.627 56.400 -0.182 0.000 0.806 196 E CB -0.210 29.174 29.700 -0.528 0.000 0.750 196 E HN 0.689 nan 8.360 nan 0.000 0.458 197 Y N -0.398 119.969 120.300 0.112 0.000 2.181 197 Y HA -0.276 4.275 4.550 0.001 0.000 0.288 197 Y C 1.771 177.824 175.900 0.255 0.000 1.146 197 Y CA 1.782 60.033 58.100 0.253 0.000 1.164 197 Y CB -0.083 38.450 38.460 0.121 0.000 0.982 197 Y HN 0.184 nan 8.280 nan 0.000 0.515 198 Y N -0.076 120.378 120.300 0.256 0.000 2.200 198 Y HA -0.214 4.336 4.550 0.001 0.000 0.290 198 Y C 2.411 178.339 175.900 0.046 0.000 1.137 198 Y CA 1.098 59.299 58.100 0.169 0.000 1.163 198 Y CB -1.243 37.304 38.460 0.145 0.000 0.988 198 Y HN 0.241 nan 8.280 nan 0.000 0.518 199 Q N -0.312 119.585 119.800 0.162 0.000 2.226 199 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 199 Q C 1.583 177.596 176.000 0.020 0.000 0.975 199 Q CA 0.824 56.658 55.803 0.051 0.000 0.866 199 Q CB -0.006 28.728 28.738 -0.007 0.000 0.915 199 Q HN 0.219 nan 8.270 nan 0.000 0.440 200 R N -0.635 119.876 120.500 0.019 0.000 2.356 200 R HA 0.119 4.459 4.340 0.001 0.000 0.234 200 R C 0.664 176.935 176.300 -0.049 0.000 0.929 200 R CA 0.665 56.755 56.100 -0.018 0.000 1.084 200 R CB 0.658 30.962 30.300 0.006 0.000 1.105 200 R HN 0.386 nan 8.270 nan 0.000 0.515 201 G N 0.122 108.919 108.800 -0.004 0.000 2.134 201 G HA2 -0.207 3.753 3.960 0.001 0.000 0.209 201 G HA3 -0.207 3.753 3.960 0.001 0.000 0.209 201 G C 0.457 175.358 174.900 0.002 0.000 0.993 201 G CA -0.179 44.921 45.100 -0.001 0.000 0.669 201 G HN 0.535 nan 8.290 nan 0.000 0.519 202 G N -1.081 107.748 108.800 0.048 0.000 2.539 202 G HA2 0.481 4.442 3.960 0.001 0.000 0.258 202 G HA3 0.481 4.442 3.960 0.001 0.000 0.258 202 G C 0.591 175.630 174.900 0.232 0.000 1.202 202 G CA 0.018 45.225 45.100 0.178 0.000 0.851 202 G HN 0.232 nan 8.290 nan 0.000 0.556 203 Q N -0.535 119.291 119.800 0.043 0.000 2.319 203 Q HA 0.378 4.718 4.340 0.001 0.000 0.202 203 Q C 1.129 177.021 176.000 -0.179 0.000 0.896 203 Q CA 0.894 56.624 55.803 -0.122 0.000 0.942 203 Q CB 0.927 29.315 28.738 -0.583 0.000 1.083 203 Q HN 0.966 nan 8.270 nan 0.000 0.510 204 G N -1.492 107.350 108.800 0.069 0.000 2.373 204 G HA2 0.261 4.221 3.960 0.001 0.000 0.250 204 G HA3 0.261 4.221 3.960 0.001 0.000 0.250 204 G C -1.951 173.174 174.900 0.374 0.000 1.304 204 G CA -0.179 44.924 45.100 0.004 0.000 0.948 204 G HN 0.156 nan 8.290 nan 0.000 0.474 205 V N -0.165 119.917 119.914 0.280 0.000 3.048 205 V HA 0.721 4.842 4.120 0.001 0.000 0.303 205 V C -1.312 174.870 176.094 0.145 0.000 1.214 205 V CA -0.850 61.577 62.300 0.211 0.000 0.984 205 V CB 1.869 33.848 31.823 0.259 0.000 1.054 205 V HN 0.845 nan 8.190 nan 0.000 0.430 206 I N 4.973 125.579 120.570 0.060 0.000 2.330 206 I HA 0.491 4.661 4.170 0.001 0.000 0.286 206 I C 0.037 176.149 176.117 -0.010 0.000 1.025 206 I CA 0.003 61.282 61.300 -0.034 0.000 1.197 206 I CB 1.628 39.554 38.000 -0.123 0.000 1.358 206 I HN 0.614 nan 8.210 nan 0.000 0.467 207 S N 4.431 120.139 115.700 0.013 0.000 2.501 207 S HA 0.448 4.918 4.470 0.001 0.000 0.301 207 S C 0.762 175.334 174.600 -0.046 0.000 1.096 207 S CA -0.654 57.569 58.200 0.040 0.000 1.063 207 S CB 1.854 65.154 63.200 0.167 0.000 1.042 207 S HN 0.353 nan 8.310 nan 0.000 0.494 208 V N 5.086 124.956 119.914 -0.072 0.000 2.346 208 V HA 0.001 4.122 4.120 0.001 0.000 0.244 208 V C 2.154 178.175 176.094 -0.122 0.000 1.037 208 V CA 1.227 63.480 62.300 -0.079 0.000 1.029 208 V CB -0.575 31.212 31.823 -0.060 0.000 0.663 208 V HN 0.884 nan 8.190 nan 0.000 0.454 209 I N 1.072 121.498 120.570 -0.240 0.000 2.493 209 I HA -0.094 4.076 4.170 0.001 0.000 0.254 209 I C 2.255 178.234 176.117 -0.231 0.000 1.160 209 I CA 1.325 62.449 61.300 -0.295 0.000 1.445 209 I CB -0.478 37.224 38.000 -0.496 0.000 1.086 209 I HN 0.188 nan 8.210 nan 0.000 0.433 210 A N -0.276 122.413 122.820 -0.219 0.000 2.225 210 A HA -0.186 4.135 4.320 0.001 0.000 0.215 210 A C 1.920 179.537 177.584 0.055 0.000 1.164 210 A CA 1.558 53.575 52.037 -0.034 0.000 0.710 210 A CB -1.160 17.873 19.000 0.054 0.000 0.780 210 A HN 0.573 nan 8.150 nan 0.000 0.473 211 N N -0.562 118.173 118.700 0.060 0.000 2.289 211 N HA -0.105 4.636 4.740 0.001 0.000 0.184 211 N C 1.374 177.112 175.510 0.379 0.000 1.016 211 N CA 1.827 55.002 53.050 0.209 0.000 0.872 211 N CB 0.025 38.611 38.487 0.166 0.000 0.973 211 N HN 0.548 nan 8.380 nan 0.000 0.433 212 V N -2.283 117.781 119.914 0.250 0.000 3.473 212 V HA 0.311 4.431 4.120 0.001 0.000 0.253 212 V C 0.610 176.970 176.094 0.444 0.000 1.340 212 V CA -0.061 62.427 62.300 0.314 0.000 1.103 212 V CB -0.183 31.674 31.823 0.056 0.000 0.881 212 V HN 0.214 nan 8.190 nan 0.000 0.451 213 I N -2.018 118.711 120.570 0.265 0.000 2.976 213 I HA 0.539 4.709 4.170 0.001 0.000 0.328 213 I C -1.544 174.686 176.117 0.190 0.000 1.396 213 I CA -1.812 59.639 61.300 0.253 0.000 0.869 213 I CB 1.262 39.352 38.000 0.150 0.000 2.156 213 I HN -0.067 nan 8.210 nan 0.000 0.595 214 P HA -0.200 nan 4.420 nan 0.000 0.217 214 P C 1.471 178.845 177.300 0.122 0.000 1.150 214 P CA 1.422 64.584 63.100 0.103 0.000 0.832 214 P CB 0.335 32.016 31.700 -0.032 0.000 0.787 215 K N 0.358 120.806 120.400 0.080 0.000 2.025 215 K HA -0.160 4.160 4.320 0.001 0.000 0.207 215 K C 2.033 178.728 176.600 0.160 0.000 1.049 215 K CA 1.497 57.834 56.287 0.083 0.000 0.933 215 K CB -0.135 32.393 32.500 0.047 0.000 0.714 215 K HN -0.066 nan 8.250 nan 0.000 0.438 216 E N -0.196 120.140 120.200 0.228 0.000 2.106 216 E HA -0.141 4.209 4.350 0.001 0.000 0.192 216 E C 1.623 178.428 176.600 0.341 0.000 0.984 216 E CA 1.017 57.590 56.400 0.289 0.000 0.806 216 E CB -0.169 29.781 29.700 0.417 0.000 0.750 216 E HN 0.226 nan 8.360 nan 0.000 0.458 217 F N 1.197 121.238 119.950 0.152 0.000 2.163 217 F HA -0.121 4.406 4.527 0.001 0.000 0.297 217 F C 2.374 178.296 175.800 0.205 0.000 1.094 217 F CA 1.272 59.374 58.000 0.171 0.000 1.290 217 F CB -0.202 38.874 39.000 0.126 0.000 1.017 217 F HN -0.033 nan 8.300 nan 0.000 0.483 218 Q N 0.699 120.636 119.800 0.228 0.000 2.124 218 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 218 Q C 2.117 178.201 176.000 0.140 0.000 0.977 218 Q CA 1.853 57.742 55.803 0.142 0.000 0.850 218 Q CB -0.691 28.112 28.738 0.109 0.000 0.901 218 Q HN 0.342 nan 8.270 nan 0.000 0.429 219 A N 0.264 123.168 122.820 0.141 0.000 1.978 219 A HA -0.150 4.170 4.320 0.001 0.000 0.220 219 A C 2.084 179.742 177.584 0.123 0.000 1.170 219 A CA 1.422 53.531 52.037 0.121 0.000 0.636 219 A CB -0.753 18.321 19.000 0.122 0.000 0.810 219 A HN 0.476 nan 8.150 nan 0.000 0.448 220 L N -2.436 118.878 121.223 0.150 0.000 2.017 220 L HA -0.215 4.125 4.340 0.001 0.000 0.208 220 L C 2.575 179.554 176.870 0.181 0.000 1.073 220 L CA 2.002 56.950 54.840 0.180 0.000 0.745 220 L CB -0.669 41.505 42.059 0.193 0.000 0.894 220 L HN 0.597 nan 8.230 nan 0.000 0.432 221 Y N 0.871 121.169 120.300 -0.003 0.000 2.163 221 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 221 Y C 2.408 178.220 175.900 -0.147 0.000 1.136 221 Y CA 1.734 59.669 58.100 -0.275 0.000 1.147 221 Y CB -0.023 38.170 38.460 -0.445 0.000 0.987 221 Y HN 0.210 nan 8.280 nan 0.000 0.509 222 D N 0.111 120.507 120.400 -0.006 0.000 2.144 222 D HA -0.180 4.460 4.640 0.001 0.000 0.199 222 D C 2.240 178.486 176.300 -0.090 0.000 0.984 222 D CA 1.350 55.316 54.000 -0.057 0.000 0.834 222 D CB -0.506 40.316 40.800 0.036 0.000 0.955 222 D HN 0.499 nan 8.370 nan 0.000 0.465 223 A N 1.022 123.823 122.820 -0.033 0.000 1.877 223 A HA -0.216 4.104 4.320 0.001 0.000 0.216 223 A C 2.143 179.693 177.584 -0.056 0.000 1.186 223 A CA 1.561 53.587 52.037 -0.019 0.000 0.620 223 A CB -0.610 18.409 19.000 0.032 0.000 0.822 223 A HN 0.116 nan 8.150 nan 0.000 0.443 224 Q N -0.722 119.032 119.800 -0.076 0.000 2.084 224 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 224 Q C 2.044 177.938 176.000 -0.176 0.000 0.978 224 Q CA 1.738 57.490 55.803 -0.085 0.000 0.844 224 Q CB -0.329 28.404 28.738 -0.008 0.000 0.898 224 Q HN 0.653 nan 8.270 nan 0.000 0.426 225 Q N 0.137 119.735 119.800 -0.337 0.000 2.226 225 Q HA -0.084 4.256 4.340 0.001 0.000 0.204 225 Q C 1.981 177.878 176.000 -0.172 0.000 0.975 225 Q CA 1.545 57.148 55.803 -0.335 0.000 0.866 225 Q CB -0.237 28.193 28.738 -0.514 0.000 0.915 225 Q HN 0.488 nan 8.270 nan 0.000 0.440 226 S N -1.500 114.124 115.700 -0.127 0.000 2.603 226 S HA 0.185 4.655 4.470 0.001 0.000 0.220 226 S C 1.331 175.899 174.600 -0.053 0.000 0.967 226 S CA 0.725 58.882 58.200 -0.072 0.000 0.920 226 S CB 0.370 63.540 63.200 -0.049 0.000 0.773 226 S HN 0.450 nan 8.310 nan 0.000 0.529 227 G N 0.441 109.206 108.800 -0.058 0.000 2.179 227 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 227 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 227 G C -0.127 174.759 174.900 -0.023 0.000 0.990 227 G CA -0.056 45.021 45.100 -0.038 0.000 0.646 227 G HN 0.500 nan 8.290 nan 0.000 0.517 228 L N 1.204 122.415 121.223 -0.020 0.000 2.371 228 L HA 0.417 4.757 4.340 0.001 0.000 0.272 228 L C 0.476 177.351 176.870 0.007 0.000 1.124 228 L CA -0.811 54.028 54.840 -0.002 0.000 0.816 228 L CB 0.745 42.807 42.059 0.006 0.000 1.129 228 L HN 0.093 nan 8.230 nan 0.000 0.448 229 D N 2.833 123.242 120.400 0.014 0.000 2.425 229 D HA 0.115 4.755 4.640 0.001 0.000 0.247 229 D C 0.522 176.848 176.300 0.044 0.000 1.147 229 D CA 0.046 54.059 54.000 0.022 0.000 0.879 229 D CB 0.999 41.810 40.800 0.018 0.000 1.179 229 D HN 0.455 nan 8.370 nan 0.000 0.456 230 I N 0.635 121.240 120.570 0.058 0.000 4.009 230 I HA 0.174 4.344 4.170 0.001 0.000 0.331 230 I C 1.636 177.832 176.117 0.132 0.000 1.462 230 I CA -0.582 60.778 61.300 0.100 0.000 1.117 230 I CB 0.215 38.290 38.000 0.124 0.000 1.091 230 I HN 0.313 nan 8.210 nan 0.000 0.410 231 Q N 2.005 121.860 119.800 0.092 0.000 2.030 231 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 231 Q C 1.332 177.433 176.000 0.169 0.000 0.986 231 Q CA 2.581 58.450 55.803 0.110 0.000 0.843 231 Q CB 0.119 28.892 28.738 0.059 0.000 0.904 231 Q HN 0.543 nan 8.270 nan 0.000 0.420 232 D N -0.167 120.306 120.400 0.122 0.000 2.144 232 D HA -0.170 4.470 4.640 0.001 0.000 0.200 232 D C 1.747 178.127 176.300 0.133 0.000 0.978 232 D CA 0.986 55.053 54.000 0.112 0.000 0.833 232 D CB -0.229 40.615 40.800 0.073 0.000 0.961 232 D HN 0.367 nan 8.370 nan 0.000 0.470 233 Q N -0.719 119.169 119.800 0.146 0.000 2.124 233 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 233 Q C 1.948 178.079 176.000 0.218 0.000 0.977 233 Q CA 0.866 56.765 55.803 0.159 0.000 0.850 233 Q CB -0.182 28.648 28.738 0.152 0.000 0.901 233 Q HN 0.258 nan 8.270 nan 0.000 0.429 234 F N 0.935 120.953 119.950 0.112 0.000 2.234 234 F HA -0.073 4.454 4.527 0.001 0.000 0.299 234 F C 1.912 177.796 175.800 0.140 0.000 1.087 234 F CA 1.177 59.257 58.000 0.133 0.000 1.340 234 F CB 0.068 39.126 39.000 0.097 0.000 1.031 234 F HN -0.059 nan 8.300 nan 0.000 0.500 235 K N 0.743 121.219 120.400 0.125 0.000 2.032 235 K HA -0.214 4.106 4.320 0.001 0.000 0.218 235 K C -0.607 175.963 176.600 -0.049 0.000 1.054 235 K CA 2.541 58.858 56.287 0.051 0.000 0.941 235 K CB -1.435 31.121 32.500 0.094 0.000 0.720 235 K HN 0.260 nan 8.250 nan 0.000 0.449 236 P HA -0.143 nan 4.420 nan 0.000 0.218 236 P C 1.223 178.581 177.300 0.096 0.000 1.149 236 P CA 1.409 64.583 63.100 0.124 0.000 0.817 236 P CB -0.035 31.783 31.700 0.197 0.000 0.785 237 I N 0.041 120.562 120.570 -0.082 0.000 2.252 237 I HA -0.139 4.031 4.170 0.001 0.000 0.245 237 I C 2.716 178.518 176.117 -0.525 0.000 1.102 237 I CA 1.681 62.755 61.300 -0.377 0.000 1.385 237 I CB -1.304 36.519 38.000 -0.294 0.000 1.064 237 I HN -0.012 nan 8.210 nan 0.000 0.414 238 G N 0.323 108.624 108.800 -0.831 0.000 2.442 238 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 238 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 238 G C 1.649 176.459 174.900 -0.150 0.000 1.141 238 G CA 1.550 46.364 45.100 -0.476 0.000 0.763 238 G HN 0.297 nan 8.290 nan 0.000 0.554 239 T N 0.924 115.411 114.554 -0.112 0.000 2.746 239 T HA -0.112 4.239 4.350 0.001 0.000 0.267 239 T C 2.217 176.889 174.700 -0.047 0.000 1.039 239 T CA 1.156 63.235 62.100 -0.034 0.000 1.142 239 T CB -0.208 68.666 68.868 0.009 0.000 0.866 239 T HN 0.140 nan 8.240 nan 0.000 0.444 240 L N 0.944 122.106 121.223 -0.101 0.000 2.083 240 L HA 0.092 4.433 4.340 0.001 0.000 0.209 240 L C 2.089 178.888 176.870 -0.119 0.000 1.083 240 L CA 1.505 56.269 54.840 -0.127 0.000 0.752 240 L CB -0.731 41.150 42.059 -0.298 0.000 0.899 240 L HN 0.249 nan 8.230 nan 0.000 0.433 241 L N -1.398 119.744 121.223 -0.135 0.000 2.093 241 L HA -0.175 4.165 4.340 0.001 0.000 0.208 241 L C 2.456 179.311 176.870 -0.026 0.000 1.085 241 L CA 1.162 55.955 54.840 -0.078 0.000 0.755 241 L CB -0.621 41.418 42.059 -0.033 0.000 0.904 241 L HN 0.216 nan 8.230 nan 0.000 0.435 242 S N -0.005 115.687 115.700 -0.013 0.000 2.368 242 S HA -0.177 4.293 4.470 0.001 0.000 0.225 242 S C 2.214 176.812 174.600 -0.003 0.000 1.030 242 S CA 1.233 59.437 58.200 0.007 0.000 0.999 242 S CB -0.271 62.939 63.200 0.017 0.000 0.844 242 S HN 0.508 nan 8.310 nan 0.000 0.459 243 A N 0.991 123.802 122.820 -0.014 0.000 1.933 243 A HA -0.036 4.285 4.320 0.001 0.000 0.218 243 A C 2.057 179.628 177.584 -0.022 0.000 1.175 243 A CA 1.222 53.250 52.037 -0.015 0.000 0.628 243 A CB -0.599 18.393 19.000 -0.014 0.000 0.814 243 A HN 0.423 nan 8.150 nan 0.000 0.444 244 L N 0.702 121.905 121.223 -0.032 0.000 2.376 244 L HA -0.052 4.288 4.340 0.001 0.000 0.219 244 L C 2.365 179.224 176.870 -0.017 0.000 1.133 244 L CA 1.906 56.724 54.840 -0.036 0.000 0.816 244 L CB -0.258 41.768 42.059 -0.056 0.000 0.933 244 L HN 0.468 nan 8.230 nan 0.000 0.449 245 S N -2.548 113.149 115.700 -0.006 0.000 2.650 245 S HA -0.047 4.423 4.470 0.001 0.000 0.219 245 S C 1.836 176.440 174.600 0.007 0.000 0.960 245 S CA 0.569 58.773 58.200 0.005 0.000 0.925 245 S CB -0.620 62.590 63.200 0.015 0.000 0.775 245 S HN 0.230 nan 8.310 nan 0.000 0.525 246 V N 0.837 120.753 119.914 0.004 0.000 2.720 246 V HA -0.002 4.118 4.120 0.001 0.000 0.256 246 V C 0.384 176.484 176.094 0.011 0.000 1.082 246 V CA 1.999 64.303 62.300 0.007 0.000 1.101 246 V CB -0.320 31.505 31.823 0.004 0.000 0.693 246 V HN 0.631 nan 8.190 nan 0.000 0.479 247 D N -2.161 118.246 120.400 0.013 0.000 2.677 247 D HA 0.232 4.873 4.640 0.001 0.000 0.298 247 D C -1.035 175.273 176.300 0.015 0.000 1.250 247 D CA -0.647 53.363 54.000 0.015 0.000 0.888 247 D CB 1.811 42.626 40.800 0.024 0.000 1.397 247 D HN 0.022 nan 8.370 nan 0.000 0.461 248 I N 2.200 122.777 120.570 0.013 0.000 2.598 248 I HA 0.111 4.281 4.170 0.001 0.000 0.284 248 I C 0.577 176.704 176.117 0.017 0.000 1.140 248 I CA -0.081 61.226 61.300 0.010 0.000 1.420 248 I CB -0.189 37.812 38.000 0.003 0.000 1.387 248 I HN 0.253 nan 8.210 nan 0.000 0.553 249 N N 9.067 127.776 118.700 0.015 0.000 2.407 249 N HA 0.058 4.798 4.740 0.001 0.000 0.250 249 N C -1.941 173.582 175.510 0.022 0.000 1.236 249 N CA -0.795 52.266 53.050 0.017 0.000 0.879 249 N CB 0.879 39.374 38.487 0.013 0.000 1.088 249 N HN 0.453 nan 8.380 nan 0.000 0.450 250 P HA 0.162 nan 4.420 nan 0.000 0.254 250 P C 1.214 178.557 177.300 0.072 0.000 1.494 250 P CA -0.005 63.119 63.100 0.040 0.000 0.961 250 P CB 0.066 31.790 31.700 0.040 0.000 1.493 251 I N 1.204 121.818 120.570 0.073 0.000 2.127 251 I HA -0.175 3.996 4.170 0.001 0.000 0.241 251 I C -0.568 175.647 176.117 0.164 0.000 1.075 251 I CA 1.891 63.262 61.300 0.118 0.000 1.334 251 I CB -1.832 36.212 38.000 0.073 0.000 1.040 251 I HN 0.083 nan 8.210 nan 0.000 0.405 252 P HA -0.109 nan 4.420 nan 0.000 0.217 252 P C 1.840 179.107 177.300 -0.055 0.000 1.154 252 P CA 1.017 64.125 63.100 0.014 0.000 0.841 252 P CB 0.023 31.718 31.700 -0.007 0.000 0.788 253 I N 0.089 120.638 120.570 -0.036 0.000 2.361 253 I HA -0.207 3.963 4.170 0.001 0.000 0.251 253 I C 1.655 177.713 176.117 -0.098 0.000 1.133 253 I CA 1.717 62.975 61.300 -0.070 0.000 1.413 253 I CB -0.578 37.396 38.000 -0.043 0.000 1.073 253 I HN -0.194 nan 8.210 nan 0.000 0.424 254 K N 0.234 120.613 120.400 -0.035 0.000 2.365 254 K HA 0.027 4.348 4.320 0.001 0.000 0.199 254 K C 2.055 178.466 176.600 -0.315 0.000 1.045 254 K CA 0.887 57.163 56.287 -0.018 0.000 0.962 254 K CB -0.199 32.424 32.500 0.204 0.000 0.759 254 K HN 0.418 nan 8.250 nan 0.000 0.469 255 A N 1.300 123.695 122.820 -0.708 0.000 1.972 255 A HA -0.098 4.222 4.320 0.001 0.000 0.219 255 A C 1.998 179.251 177.584 -0.552 0.000 1.169 255 A CA 1.145 52.494 52.037 -1.147 0.000 0.635 255 A CB -0.332 18.119 19.000 -0.914 0.000 0.810 255 A HN 0.151 nan 8.150 nan 0.000 0.446 256 L N -0.634 120.370 121.223 -0.365 0.000 2.202 256 L HA -0.067 4.273 4.340 0.001 0.000 0.205 256 L C 2.937 179.649 176.870 -0.264 0.000 1.083 256 L CA 1.466 56.124 54.840 -0.304 0.000 0.790 256 L CB -0.944 40.934 42.059 -0.301 0.000 0.942 256 L HN 0.577 nan 8.230 nan 0.000 0.452 257 T N -2.332 112.096 114.554 -0.209 0.000 2.746 257 T HA -0.180 4.170 4.350 0.001 0.000 0.267 257 T C 2.105 176.705 174.700 -0.166 0.000 1.039 257 T CA 1.455 63.456 62.100 -0.164 0.000 1.142 257 T CB -0.637 68.127 68.868 -0.172 0.000 0.866 257 T HN 0.414 nan 8.240 nan 0.000 0.444 258 S N 0.869 116.484 115.700 -0.142 0.000 2.368 258 S HA -0.173 4.297 4.470 0.001 0.000 0.225 258 S C 1.954 176.473 174.600 -0.134 0.000 1.030 258 S CA 0.913 59.050 58.200 -0.106 0.000 0.999 258 S CB -1.184 62.003 63.200 -0.023 0.000 0.844 258 S HN 0.492 nan 8.310 nan 0.000 0.459 259 Y N 2.018 122.131 120.300 -0.312 0.000 2.207 259 Y HA 0.062 4.612 4.550 0.000 0.000 0.287 259 Y C 1.718 177.398 175.900 -0.365 0.000 1.156 259 Y CA 0.683 58.600 58.100 -0.306 0.000 1.182 259 Y CB -0.581 37.679 38.460 -0.333 0.000 0.979 259 Y HN 0.235 nan 8.280 nan 0.000 0.521 260 L N -0.383 120.554 121.223 -0.476 0.000 2.599 260 L HA 0.187 4.528 4.340 0.001 0.000 0.230 260 L C 1.797 178.062 176.870 -1.008 0.000 1.141 260 L CA 1.181 55.581 54.840 -0.734 0.000 0.877 260 L CB -0.549 41.060 42.059 -0.750 0.000 1.009 260 L HN 0.406 nan 8.230 nan 0.000 0.447 261 G N -1.768 106.588 108.800 -0.739 0.000 2.144 261 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 261 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 261 G C 0.035 174.598 174.900 -0.562 0.000 0.988 261 G CA -0.458 44.276 45.100 -0.610 0.000 0.659 261 G HN 0.114 nan 8.290 nan 0.000 0.522 262 F N 1.824 121.642 119.950 -0.219 0.000 2.303 262 F HA 0.594 5.122 4.527 0.001 0.000 0.368 262 F C 1.200 176.910 175.800 -0.150 0.000 1.105 262 F CA -0.424 57.448 58.000 -0.214 0.000 1.153 262 F CB 0.704 39.469 39.000 -0.392 0.000 1.362 262 F HN 0.907 nan 8.300 nan 0.000 0.511 263 G N 2.677 111.513 108.800 0.061 0.000 2.877 263 G HA2 -0.242 3.718 3.960 0.001 0.000 0.279 263 G HA3 -0.242 3.718 3.960 0.001 0.000 0.279 263 G C -0.452 174.477 174.900 0.048 0.000 1.431 263 G CA -1.029 44.103 45.100 0.052 0.000 0.883 263 G HN 0.516 nan 8.290 nan 0.000 0.547 264 N N -1.071 117.682 118.700 0.089 0.000 2.458 264 N HA 0.401 5.141 4.740 0.001 0.000 0.271 264 N C -0.103 175.519 175.510 0.187 0.000 1.210 264 N CA -0.503 52.612 53.050 0.108 0.000 0.978 264 N CB 0.433 38.977 38.487 0.095 0.000 1.206 264 N HN 0.537 nan 8.380 nan 0.000 0.536 265 Y N 1.094 121.405 120.300 0.019 0.000 2.568 265 Y HA 0.179 4.729 4.550 0.000 0.000 0.338 265 Y C -0.186 175.736 175.900 0.038 0.000 1.245 265 Y CA -0.421 57.690 58.100 0.017 0.000 1.667 265 Y CB -0.737 37.719 38.460 -0.007 0.000 1.568 265 Y HN 0.406 nan 8.280 nan 0.000 0.471 266 E N 5.384 125.665 120.200 0.134 0.000 2.275 266 E HA 0.422 4.772 4.350 0.001 0.000 0.270 266 E C -1.908 174.778 176.600 0.142 0.000 0.882 266 E CA -0.731 55.689 56.400 0.034 0.000 0.758 266 E CB 1.295 31.050 29.700 0.092 0.000 1.195 266 E HN 0.373 nan 8.360 nan 0.000 0.419 267 L N 3.261 124.488 121.223 0.006 0.000 2.334 267 L HA 0.529 4.869 4.340 0.001 0.000 0.273 267 L C 0.165 177.014 176.870 -0.035 0.000 1.013 267 L CA -0.687 54.195 54.840 0.070 0.000 0.816 267 L CB 1.581 43.642 42.059 0.003 0.000 1.278 267 L HN 0.626 nan 8.230 nan 0.000 0.431 268 R N 1.761 122.246 120.500 -0.025 0.000 2.308 268 R HA 0.438 4.779 4.340 0.001 0.000 0.305 268 R C -0.449 175.808 176.300 -0.071 0.000 1.053 268 R CA -0.642 55.370 56.100 -0.148 0.000 0.957 268 R CB 0.803 30.979 30.300 -0.208 0.000 1.022 268 R HN 0.534 nan 8.270 nan 0.000 0.461 269 L N 6.581 127.751 121.223 -0.088 0.000 2.543 269 L HA 0.032 4.373 4.340 0.001 0.000 0.285 269 L C -0.972 175.872 176.870 -0.043 0.000 1.236 269 L CA -0.848 53.955 54.840 -0.062 0.000 0.871 269 L CB 0.617 42.637 42.059 -0.065 0.000 1.121 269 L HN 0.668 nan 8.230 nan 0.000 0.501 270 P HA 0.041 nan 4.420 nan 0.000 0.249 270 P C 0.245 177.525 177.300 -0.034 0.000 1.229 270 P CA 0.381 63.458 63.100 -0.037 0.000 0.788 270 P CB 0.340 32.018 31.700 -0.036 0.000 1.072 271 L N 0.744 121.952 121.223 -0.026 0.000 2.464 271 L HA 0.255 4.595 4.340 0.001 0.000 0.264 271 L C 0.743 177.587 176.870 -0.042 0.000 1.199 271 L CA -0.532 54.296 54.840 -0.021 0.000 0.818 271 L CB 0.787 42.849 42.059 0.005 0.000 1.102 271 L HN -0.166 nan 8.230 nan 0.000 0.473 272 V N -1.750 118.134 119.914 -0.051 0.000 3.078 272 V HA 0.605 4.725 4.120 0.001 0.000 0.311 272 V C -0.062 175.958 176.094 -0.124 0.000 1.138 272 V CA -0.899 61.348 62.300 -0.089 0.000 1.007 272 V CB 1.634 33.412 31.823 -0.076 0.000 1.045 272 V HN 0.827 nan 8.190 nan 0.000 0.432 273 S N 2.805 118.358 115.700 -0.245 0.000 2.584 273 S HA 0.546 5.017 4.470 0.001 0.000 0.270 273 S C 0.146 174.646 174.600 -0.166 0.000 1.346 273 S CA -0.614 57.324 58.200 -0.438 0.000 1.018 273 S CB 0.313 62.992 63.200 -0.867 0.000 0.899 273 S HN 0.825 nan 8.310 nan 0.000 0.542 274 L N 1.577 122.812 121.223 0.020 0.000 2.483 274 L HA 0.147 4.488 4.340 0.001 0.000 0.275 274 L C 1.192 178.089 176.870 0.045 0.000 1.220 274 L CA 0.008 54.902 54.840 0.090 0.000 0.833 274 L CB 0.003 42.171 42.059 0.183 0.000 1.102 274 L HN 0.743 nan 8.230 nan 0.000 0.490 275 E N 0.819 121.034 120.200 0.025 0.000 2.392 275 E HA -0.042 4.308 4.350 0.001 0.000 0.256 275 E C 0.116 176.736 176.600 0.034 0.000 1.145 275 E CA -0.594 55.814 56.400 0.013 0.000 0.929 275 E CB 0.628 30.329 29.700 0.001 0.000 0.998 275 E HN 0.504 nan 8.360 nan 0.000 0.442 276 D N 0.517 120.930 120.400 0.022 0.000 2.123 276 D HA -0.182 4.459 4.640 0.001 0.000 0.196 276 D C 2.035 178.341 176.300 0.011 0.000 0.992 276 D CA 2.127 56.141 54.000 0.024 0.000 0.833 276 D CB -0.447 40.360 40.800 0.013 0.000 0.954 276 D HN 0.604 nan 8.370 nan 0.000 0.455 277 T N -1.412 113.145 114.554 0.005 0.000 2.746 277 T HA -0.147 4.203 4.350 0.001 0.000 0.267 277 T C 1.473 176.170 174.700 -0.006 0.000 1.039 277 T CA 1.240 63.338 62.100 -0.003 0.000 1.142 277 T CB -0.236 68.631 68.868 -0.002 0.000 0.866 277 T HN -0.050 nan 8.240 nan 0.000 0.444 278 D N 1.167 121.569 120.400 0.003 0.000 2.149 278 D HA -0.019 4.622 4.640 0.001 0.000 0.201 278 D C 2.386 178.679 176.300 -0.012 0.000 0.972 278 D CA 1.405 55.405 54.000 0.001 0.000 0.835 278 D CB -0.677 40.132 40.800 0.015 0.000 0.966 278 D HN 0.421 nan 8.370 nan 0.000 0.476 279 T N 0.930 115.488 114.554 0.006 0.000 2.684 279 T HA -0.191 4.160 4.350 0.001 0.000 0.267 279 T C 2.130 176.759 174.700 -0.119 0.000 1.036 279 T CA 2.335 64.412 62.100 -0.038 0.000 1.148 279 T CB -0.160 68.735 68.868 0.044 0.000 0.863 279 T HN 0.262 nan 8.240 nan 0.000 0.436 280 K N 1.147 121.496 120.400 -0.084 0.000 2.057 280 K HA 0.013 4.333 4.320 0.001 0.000 0.207 280 K C 2.382 178.922 176.600 -0.100 0.000 1.049 280 K CA 1.119 57.342 56.287 -0.106 0.000 0.931 280 K CB -1.550 30.915 32.500 -0.059 0.000 0.714 280 K HN 0.361 nan 8.250 nan 0.000 0.440 281 V N 1.211 121.087 119.914 -0.064 0.000 2.343 281 V HA -0.150 3.971 4.120 0.001 0.000 0.247 281 V C 2.513 178.574 176.094 -0.056 0.000 1.051 281 V CA 1.977 64.250 62.300 -0.045 0.000 1.036 281 V CB -0.746 31.062 31.823 -0.026 0.000 0.654 281 V HN 0.425 nan 8.190 nan 0.000 0.451 282 L N 0.273 121.449 121.223 -0.078 0.000 2.056 282 L HA -0.108 4.233 4.340 0.001 0.000 0.207 282 L C 2.549 179.355 176.870 -0.107 0.000 1.078 282 L CA 1.858 56.648 54.840 -0.084 0.000 0.749 282 L CB -0.721 41.275 42.059 -0.105 0.000 0.901 282 L HN 0.175 nan 8.230 nan 0.000 0.433 283 R N -0.441 119.921 120.500 -0.229 0.000 2.096 283 R HA -0.143 4.198 4.340 0.001 0.000 0.235 283 R C 2.121 178.347 176.300 -0.125 0.000 1.127 283 R CA 1.593 57.462 56.100 -0.386 0.000 0.968 283 R CB -0.305 29.455 30.300 -0.899 0.000 0.861 283 R HN 0.529 nan 8.270 nan 0.000 0.440 284 E N 0.423 120.575 120.200 -0.080 0.000 2.106 284 E HA -0.141 4.209 4.350 0.001 0.000 0.192 284 E C 2.028 178.657 176.600 0.049 0.000 0.984 284 E CA 0.999 57.403 56.400 0.007 0.000 0.806 284 E CB -0.047 29.647 29.700 -0.010 0.000 0.750 284 E HN 0.357 nan 8.360 nan 0.000 0.458 285 A N 0.778 123.622 122.820 0.040 0.000 1.902 285 A HA -0.225 4.096 4.320 0.001 0.000 0.217 285 A C 2.023 179.681 177.584 0.122 0.000 1.181 285 A CA 1.399 53.473 52.037 0.061 0.000 0.623 285 A CB -0.757 18.263 19.000 0.033 0.000 0.818 285 A HN 0.448 nan 8.150 nan 0.000 0.443 286 Y N 1.012 121.335 120.300 0.039 0.000 2.145 286 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 286 Y C 1.896 177.910 175.900 0.190 0.000 1.145 286 Y CA 2.008 60.176 58.100 0.114 0.000 1.148 286 Y CB -0.146 38.372 38.460 0.097 0.000 0.981 286 Y HN 0.328 nan 8.280 nan 0.000 0.507 287 D N -0.547 119.951 120.400 0.164 0.000 2.123 287 D HA -0.168 4.473 4.640 0.001 0.000 0.196 287 D C 2.094 178.376 176.300 -0.029 0.000 0.992 287 D CA 2.010 56.048 54.000 0.063 0.000 0.833 287 D CB -0.466 40.435 40.800 0.168 0.000 0.954 287 D HN 0.392 nan 8.370 nan 0.000 0.455 288 T N 0.508 115.071 114.554 0.015 0.000 2.788 288 T HA -0.141 4.209 4.350 0.001 0.000 0.268 288 T C 1.680 176.371 174.700 -0.016 0.000 1.044 288 T CA 0.593 62.694 62.100 0.003 0.000 1.139 288 T CB -0.386 68.499 68.868 0.029 0.000 0.867 288 T HN 0.138 nan 8.240 nan 0.000 0.454 289 F N 2.476 122.347 119.950 -0.133 0.000 2.102 289 F HA -0.091 4.436 4.527 0.000 0.000 0.298 289 F C 2.087 177.782 175.800 -0.175 0.000 1.105 289 F CA 1.236 59.149 58.000 -0.145 0.000 1.239 289 F CB -0.133 38.774 39.000 -0.154 0.000 0.991 289 F HN -0.129 nan 8.300 nan 0.000 0.474 290 K N 0.829 121.036 120.400 -0.322 0.000 2.057 290 K HA -0.045 4.275 4.320 0.001 0.000 0.206 290 K C 2.344 178.776 176.600 -0.280 0.000 1.050 290 K CA 1.186 57.254 56.287 -0.365 0.000 0.935 290 K CB -1.278 31.031 32.500 -0.318 0.000 0.715 290 K HN 0.382 nan 8.250 nan 0.000 0.439 291 A N 1.113 123.816 122.820 -0.194 0.000 1.940 291 A HA -0.102 4.218 4.320 0.001 0.000 0.219 291 A C 2.415 179.905 177.584 -0.156 0.000 1.176 291 A CA 2.085 54.042 52.037 -0.133 0.000 0.631 291 A CB -0.987 17.965 19.000 -0.080 0.000 0.814 291 A HN 0.399 nan 8.150 nan 0.000 0.446 292 G N -0.627 108.043 108.800 -0.216 0.000 2.572 292 G HA2 0.106 4.066 3.960 0.001 0.000 0.216 292 G HA3 0.106 4.066 3.960 0.001 0.000 0.216 292 G C 0.668 175.431 174.900 -0.228 0.000 1.133 292 G CA 0.249 45.232 45.100 -0.196 0.000 0.791 292 G HN 0.657 nan 8.290 nan 0.000 0.538 293 E N 0.000 120.014 120.200 -0.311 0.000 2.725 293 E HA 0.000 4.350 4.350 0.001 0.000 0.291 293 E CA 0.000 56.249 56.400 -0.251 0.000 0.976 293 E CB 0.000 29.520 29.700 -0.300 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440