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_D 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 0.000 174.631 174.700 -0.115 0.000 1.109 2 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 2 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 3 H N 1.361 120.427 119.070 -0.008 0.000 2.757 3 H HA 0.325 4.881 4.556 0.000 0.000 0.370 3 H C 1.568 176.912 175.328 0.027 0.000 1.172 3 H CA -0.501 55.534 56.048 -0.022 0.000 1.426 3 H CB 0.741 30.459 29.762 -0.073 0.000 1.438 3 H HN 0.571 nan 8.280 nan 0.000 0.612 4 L N 1.117 122.461 121.223 0.202 0.000 2.042 4 L HA -0.138 4.202 4.340 0.000 0.000 0.210 4 L C 0.568 177.622 176.870 0.308 0.000 1.076 4 L CA 1.589 56.563 54.840 0.223 0.000 0.749 4 L CB -0.142 42.083 42.059 0.276 0.000 0.893 4 L HN 0.518 nan 8.230 nan 0.000 0.432 5 F N -3.509 116.504 119.950 0.105 0.000 2.773 5 F HA 0.608 5.135 4.527 0.000 0.000 0.314 5 F C -1.179 174.677 175.800 0.093 0.000 1.160 5 F CA -1.316 56.703 58.000 0.032 0.000 0.920 5 F CB 1.128 40.070 39.000 -0.097 0.000 1.323 5 F HN -0.312 nan 8.300 nan 0.000 0.457 6 E N 0.686 120.920 120.200 0.057 0.000 2.343 6 E HA 0.624 4.974 4.350 0.000 0.000 0.270 6 E C -0.068 176.377 176.600 -0.258 0.000 0.895 6 E CA -0.630 55.687 56.400 -0.138 0.000 0.767 6 E CB 2.278 31.978 29.700 0.001 0.000 1.248 6 E HN 1.267 nan 8.360 nan 0.000 0.440 7 G N 0.285 108.548 108.800 -0.895 0.000 2.481 7 G HA2 -0.243 3.717 3.960 0.000 0.000 0.230 7 G HA3 -0.243 3.717 3.960 0.000 0.000 0.230 7 G C -0.727 174.043 174.900 -0.216 0.000 1.210 7 G CA -0.413 44.053 45.100 -1.058 0.000 0.936 7 G HN 0.436 nan 8.290 nan 0.000 0.583 8 V N 2.463 122.329 119.914 -0.079 0.000 2.368 8 V HA 0.601 4.721 4.120 0.000 0.000 0.266 8 V C 1.269 177.300 176.094 -0.105 0.000 1.045 8 V CA 0.414 62.736 62.300 0.036 0.000 0.899 8 V CB 0.497 32.394 31.823 0.123 0.000 1.006 8 V HN 1.472 nan 8.190 nan 0.000 0.470 9 G N 3.816 112.496 108.800 -0.200 0.000 2.400 9 G HA2 0.543 4.503 3.960 0.000 0.000 0.301 9 G HA3 0.543 4.503 3.960 0.000 0.000 0.301 9 G C -0.710 174.038 174.900 -0.253 0.000 1.154 9 G CA -0.401 44.383 45.100 -0.526 0.000 0.852 9 G HN 0.524 nan 8.290 nan 0.000 0.511 10 V N 1.407 121.161 119.914 -0.268 0.000 2.394 10 V HA 0.516 4.636 4.120 0.000 0.000 0.282 10 V C 0.741 176.728 176.094 -0.179 0.000 1.031 10 V CA -0.807 61.387 62.300 -0.176 0.000 0.881 10 V CB 1.371 33.084 31.823 -0.184 0.000 0.982 10 V HN 0.985 nan 8.190 nan 0.000 0.451 11 A N 5.850 128.592 122.820 -0.130 0.000 2.797 11 A HA 0.419 4.739 4.320 0.000 0.000 0.296 11 A C -0.220 177.310 177.584 -0.089 0.000 1.580 11 A CA -0.141 51.828 52.037 -0.115 0.000 1.277 11 A CB -0.583 18.362 19.000 -0.091 0.000 1.101 11 A HN 0.797 nan 8.150 nan 0.000 0.562 12 L N 3.697 124.853 121.223 -0.111 0.000 2.455 12 L HA 0.267 4.607 4.340 0.000 0.000 0.272 12 L C 1.122 177.963 176.870 -0.048 0.000 1.174 12 L CA 0.670 55.447 54.840 -0.105 0.000 0.869 12 L CB 0.402 42.369 42.059 -0.154 0.000 1.130 12 L HN 0.709 nan 8.230 nan 0.000 0.474 13 T N 1.147 115.710 114.554 0.015 0.000 2.813 13 T HA 0.322 4.672 4.350 0.000 0.000 0.297 13 T C 0.226 174.885 174.700 -0.067 0.000 1.036 13 T CA -0.658 61.438 62.100 -0.007 0.000 1.044 13 T CB 0.403 69.281 68.868 0.015 0.000 0.993 13 T HN 0.685 nan 8.240 nan 0.000 0.535 14 T N 3.724 118.173 114.554 -0.174 0.000 2.770 14 T HA 0.494 4.844 4.350 0.000 0.000 0.283 14 T C -2.580 171.815 174.700 -0.507 0.000 0.988 14 T CA -1.102 60.791 62.100 -0.343 0.000 0.957 14 T CB 1.260 69.839 68.868 -0.482 0.000 0.930 14 T HN 0.535 nan 8.240 nan 0.000 0.443 15 P HA 0.481 nan 4.420 nan 0.000 0.287 15 P C -1.189 175.933 177.300 -0.297 0.000 1.281 15 P CA -0.573 62.380 63.100 -0.244 0.000 0.781 15 P CB 0.476 32.133 31.700 -0.072 0.000 0.903 16 F N 0.886 120.858 119.950 0.037 0.000 2.480 16 F HA 0.491 5.018 4.527 0.000 0.000 0.329 16 F C 0.758 176.572 175.800 0.024 0.000 1.091 16 F CA -0.275 57.740 58.000 0.025 0.000 0.972 16 F CB 1.903 40.913 39.000 0.017 0.000 1.150 16 F HN 0.099 nan 8.300 nan 0.000 0.467 17 T N 3.263 117.956 114.554 0.232 0.000 2.881 17 T HA 0.251 4.601 4.350 0.000 0.000 0.291 17 T C -0.463 174.292 174.700 0.092 0.000 0.990 17 T CA -0.894 61.282 62.100 0.127 0.000 0.976 17 T CB 0.770 69.689 68.868 0.085 0.000 0.970 17 T HN 0.577 nan 8.240 nan 0.000 0.438 18 N N 3.625 122.355 118.700 0.051 0.000 2.714 18 N HA -0.240 4.500 4.740 0.000 0.000 0.252 18 N C 0.505 176.005 175.510 -0.017 0.000 1.014 18 N CA 1.092 54.147 53.050 0.008 0.000 0.735 18 N CB -1.149 37.343 38.487 0.009 0.000 0.924 18 N HN 1.055 nan 8.380 nan 0.000 0.540 19 N N -1.478 117.187 118.700 -0.058 0.000 2.741 19 N HA -0.257 4.483 4.740 0.000 0.000 0.251 19 N C -0.502 174.953 175.510 -0.093 0.000 1.112 19 N CA 1.343 54.263 53.050 -0.217 0.000 0.750 19 N CB -0.271 38.088 38.487 -0.214 0.000 1.119 19 N HN 0.591 nan 8.380 nan 0.000 0.561 20 K N 0.607 121.068 120.400 0.103 0.000 2.378 20 K HA 0.392 4.712 4.320 0.000 0.000 0.252 20 K C -0.189 176.594 176.600 0.306 0.000 0.931 20 K CA -0.666 55.721 56.287 0.166 0.000 0.794 20 K CB 1.840 34.393 32.500 0.089 0.000 1.181 20 K HN -0.055 nan 8.250 nan 0.000 0.425 21 V N 3.990 124.071 119.914 0.278 0.000 2.540 21 V HA -0.046 4.074 4.120 0.000 0.000 0.297 21 V C 0.378 176.524 176.094 0.087 0.000 1.024 21 V CA -0.099 62.296 62.300 0.159 0.000 1.105 21 V CB 0.442 32.315 31.823 0.084 0.000 0.938 21 V HN 0.690 nan 8.190 nan 0.000 0.482 22 N N 5.172 123.901 118.700 0.049 0.000 2.558 22 N HA 0.247 4.987 4.740 0.000 0.000 0.233 22 N C 0.732 176.256 175.510 0.022 0.000 1.038 22 N CA -0.168 52.909 53.050 0.044 0.000 0.934 22 N CB 1.022 39.541 38.487 0.052 0.000 1.175 22 N HN 0.647 nan 8.380 nan 0.000 0.512 23 L N 2.080 123.317 121.223 0.023 0.000 2.141 23 L HA -0.118 4.222 4.340 0.000 0.000 0.209 23 L C 1.510 178.392 176.870 0.021 0.000 1.094 23 L CA 0.966 55.814 54.840 0.013 0.000 0.763 23 L CB 0.009 42.076 42.059 0.013 0.000 0.908 23 L HN 0.410 nan 8.230 nan 0.000 0.437 24 E N 0.528 120.747 120.200 0.032 0.000 2.072 24 E HA -0.163 4.187 4.350 0.000 0.000 0.191 24 E C 2.311 178.951 176.600 0.067 0.000 0.985 24 E CA 1.394 57.819 56.400 0.042 0.000 0.801 24 E CB -0.355 29.369 29.700 0.040 0.000 0.750 24 E HN 0.414 nan 8.360 nan 0.000 0.452 25 A N 0.606 123.472 122.820 0.077 0.000 1.930 25 A HA -0.129 4.191 4.320 0.000 0.000 0.217 25 A C 2.154 179.791 177.584 0.089 0.000 1.175 25 A CA 1.211 53.330 52.037 0.136 0.000 0.627 25 A CB -0.628 18.444 19.000 0.119 0.000 0.815 25 A HN 0.268 nan 8.150 nan 0.000 0.443 26 L N -0.070 121.168 121.223 0.025 0.000 2.017 26 L HA -0.155 4.185 4.340 0.000 0.000 0.208 26 L C 2.216 179.069 176.870 -0.028 0.000 1.073 26 L CA 2.366 57.195 54.840 -0.017 0.000 0.745 26 L CB -0.496 41.543 42.059 -0.033 0.000 0.894 26 L HN 0.345 nan 8.230 nan 0.000 0.432 27 K N -0.556 119.842 120.400 -0.002 0.000 2.057 27 K HA -0.080 4.240 4.320 0.000 0.000 0.207 27 K C 2.102 178.713 176.600 0.017 0.000 1.049 27 K CA 1.285 57.570 56.287 -0.003 0.000 0.931 27 K CB -0.429 32.078 32.500 0.012 0.000 0.714 27 K HN 0.483 nan 8.250 nan 0.000 0.440 28 A N 0.939 123.802 122.820 0.072 0.000 1.902 28 A HA -0.225 4.095 4.320 0.000 0.000 0.217 28 A C 1.995 179.615 177.584 0.061 0.000 1.181 28 A CA 1.511 53.646 52.037 0.163 0.000 0.623 28 A CB -0.795 18.394 19.000 0.316 0.000 0.818 28 A HN 0.426 nan 8.150 nan 0.000 0.443 29 H N -0.769 118.028 119.070 -0.456 0.000 2.326 29 H HA -0.080 4.476 4.556 0.000 0.000 0.301 29 H C 2.012 177.136 175.328 -0.339 0.000 1.081 29 H CA 1.447 56.899 56.048 -0.993 0.000 1.334 29 H CB 0.185 29.304 29.762 -1.072 0.000 1.385 29 H HN 0.245 nan 8.280 nan 0.000 0.504 30 V N 1.552 121.325 119.914 -0.236 0.000 2.343 30 V HA -0.266 3.854 4.120 0.000 0.000 0.247 30 V C 2.123 178.149 176.094 -0.112 0.000 1.051 30 V CA 1.769 63.938 62.300 -0.218 0.000 1.036 30 V CB -0.495 31.233 31.823 -0.159 0.000 0.654 30 V HN 0.519 nan 8.190 nan 0.000 0.451 31 N N -0.153 118.530 118.700 -0.029 0.000 2.120 31 N HA -0.180 4.560 4.740 0.000 0.000 0.188 31 N C 1.654 177.207 175.510 0.071 0.000 1.024 31 N CA 1.616 54.681 53.050 0.024 0.000 0.852 31 N CB -0.497 38.029 38.487 0.064 0.000 1.003 31 N HN 0.568 nan 8.380 nan 0.000 0.424 32 F N 1.520 121.458 119.950 -0.020 0.000 2.134 32 F HA -0.060 4.467 4.527 0.000 0.000 0.299 32 F C 1.960 177.753 175.800 -0.013 0.000 1.097 32 F CA 1.085 59.112 58.000 0.046 0.000 1.264 32 F CB -0.315 38.790 39.000 0.176 0.000 1.001 32 F HN -0.052 nan 8.300 nan 0.000 0.479 33 L N -0.177 120.944 121.223 -0.169 0.000 2.056 33 L HA -0.218 4.122 4.340 0.000 0.000 0.207 33 L C 2.525 179.253 176.870 -0.237 0.000 1.078 33 L CA 1.180 55.846 54.840 -0.289 0.000 0.749 33 L CB -0.876 41.022 42.059 -0.269 0.000 0.901 33 L HN 0.223 nan 8.230 nan 0.000 0.433 34 L N -0.253 120.871 121.223 -0.165 0.000 2.046 34 L HA -0.212 4.128 4.340 0.000 0.000 0.208 34 L C 2.649 179.451 176.870 -0.112 0.000 1.077 34 L CA 1.126 55.892 54.840 -0.123 0.000 0.747 34 L CB -0.456 41.550 42.059 -0.087 0.000 0.896 34 L HN 0.257 nan 8.230 nan 0.000 0.432 35 E N 0.968 121.102 120.200 -0.111 0.000 2.204 35 E HA -0.195 4.155 4.350 0.000 0.000 0.195 35 E C 0.886 177.409 176.600 -0.129 0.000 0.990 35 E CA 1.323 57.670 56.400 -0.089 0.000 0.821 35 E CB -0.110 29.564 29.700 -0.043 0.000 0.750 35 E HN 0.465 nan 8.360 nan 0.000 0.477 36 N N 0.158 118.722 118.700 -0.227 0.000 2.389 36 N HA 0.144 4.884 4.740 0.000 0.000 0.260 36 N C -0.614 174.809 175.510 -0.145 0.000 1.191 36 N CA 0.124 53.040 53.050 -0.223 0.000 0.885 36 N CB 0.490 38.718 38.487 -0.431 0.000 1.162 36 N HN 0.035 nan 8.380 nan 0.000 0.512 37 N N 0.107 118.742 118.700 -0.109 0.000 2.882 37 N HA -0.176 4.564 4.740 0.000 0.000 0.249 37 N C -0.562 174.906 175.510 -0.071 0.000 1.079 37 N CA 0.641 53.652 53.050 -0.064 0.000 0.800 37 N CB -1.381 37.092 38.487 -0.022 0.000 1.124 37 N HN 0.412 nan 8.380 nan 0.000 0.557 38 A N 0.038 122.788 122.820 -0.116 0.000 2.531 38 A HA 0.146 4.466 4.320 0.000 0.000 0.236 38 A C 1.238 178.733 177.584 -0.149 0.000 1.062 38 A CA 0.513 52.468 52.037 -0.137 0.000 0.760 38 A CB 0.294 19.184 19.000 -0.183 0.000 0.995 38 A HN 0.328 nan 8.150 nan 0.000 0.501 39 Q N -0.126 119.560 119.800 -0.191 0.000 2.352 39 Q HA 0.388 4.728 4.340 0.000 0.000 0.212 39 Q C 0.218 175.987 176.000 -0.385 0.000 0.888 39 Q CA 1.095 56.785 55.803 -0.190 0.000 0.934 39 Q CB 0.517 29.220 28.738 -0.058 0.000 1.093 39 Q HN 1.009 nan 8.270 nan 0.000 0.523 40 A N 0.511 122.995 122.820 -0.560 0.000 2.599 40 A HA 0.580 4.900 4.320 0.000 0.000 0.294 40 A C -1.555 175.729 177.584 -0.499 0.000 1.055 40 A CA -0.636 50.999 52.037 -0.670 0.000 0.683 40 A CB 0.994 19.132 19.000 -1.437 0.000 1.278 40 A HN 0.046 nan 8.150 nan 0.000 0.412 41 I N 1.928 122.277 120.570 -0.368 0.000 2.382 41 I HA 0.399 4.569 4.170 0.000 0.000 0.286 41 I C -1.005 174.963 176.117 -0.248 0.000 1.002 41 I CA -0.492 60.638 61.300 -0.284 0.000 1.135 41 I CB 0.992 38.859 38.000 -0.220 0.000 1.288 41 I HN 0.453 nan 8.210 nan 0.000 0.448 42 I N 7.257 127.685 120.570 -0.236 0.000 2.304 42 I HA 0.302 4.472 4.170 0.000 0.000 0.291 42 I C 0.228 176.265 176.117 -0.134 0.000 1.018 42 I CA -0.350 60.842 61.300 -0.180 0.000 1.260 42 I CB 1.408 39.292 38.000 -0.192 0.000 1.390 42 I HN 0.149 nan 8.210 nan 0.000 0.475 43 V N 6.427 126.281 119.914 -0.099 0.000 2.547 43 V HA 0.395 4.515 4.120 0.000 0.000 0.299 43 V C 0.426 176.495 176.094 -0.042 0.000 1.040 43 V CA -0.889 61.365 62.300 -0.076 0.000 0.913 43 V CB 1.320 33.101 31.823 -0.070 0.000 0.992 43 V HN 0.911 nan 8.190 nan 0.000 0.449 44 N N 1.632 120.314 118.700 -0.031 0.000 2.754 44 N HA -0.156 4.584 4.740 0.000 0.000 0.248 44 N C 0.493 176.016 175.510 0.022 0.000 1.093 44 N CA 0.436 53.486 53.050 0.000 0.000 0.699 44 N CB -0.565 37.930 38.487 0.013 0.000 1.016 44 N HN 0.950 nan 8.380 nan 0.000 0.552 45 G N -0.715 108.089 108.800 0.007 0.000 2.543 45 G HA2 0.324 4.284 3.960 0.000 0.000 0.267 45 G HA3 0.324 4.284 3.960 0.000 0.000 0.267 45 G C 1.033 175.965 174.900 0.053 0.000 1.406 45 G CA 0.289 45.410 45.100 0.036 0.000 1.048 45 G HN 0.103 nan 8.290 nan 0.000 0.548 46 T N 0.150 114.758 114.554 0.089 0.000 2.720 46 T HA -0.148 4.202 4.350 0.000 0.000 0.268 46 T C 2.441 177.165 174.700 0.039 0.000 1.037 46 T CA 2.084 64.230 62.100 0.076 0.000 1.144 46 T CB -0.459 68.486 68.868 0.128 0.000 0.864 46 T HN 0.397 nan 8.240 nan 0.000 0.444 47 T N 1.549 116.117 114.554 0.023 0.000 2.995 47 T HA 0.198 4.548 4.350 0.000 0.000 0.269 47 T C 2.134 176.837 174.700 0.004 0.000 1.091 47 T CA 0.741 62.847 62.100 0.011 0.000 1.128 47 T CB -0.275 68.589 68.868 -0.007 0.000 0.891 47 T HN 0.430 nan 8.240 nan 0.000 0.492 48 A N 1.012 123.830 122.820 -0.003 0.000 2.238 48 A HA 0.149 4.470 4.320 0.000 0.000 0.208 48 A C 0.774 178.365 177.584 0.013 0.000 1.177 48 A CA 0.282 52.307 52.037 -0.019 0.000 0.804 48 A CB -0.387 18.598 19.000 -0.025 0.000 0.823 48 A HN 0.578 nan 8.150 nan 0.000 0.482 49 E N -0.745 119.482 120.200 0.044 0.000 2.513 49 E HA -0.229 4.121 4.350 0.000 0.000 0.257 49 E C 1.150 177.799 176.600 0.081 0.000 1.098 49 E CA 0.384 56.832 56.400 0.080 0.000 0.752 49 E CB -2.133 27.662 29.700 0.158 0.000 1.324 49 E HN 0.894 nan 8.360 nan 0.000 0.403 50 S N -0.809 114.926 115.700 0.059 0.000 2.387 50 S HA -0.140 4.330 4.470 0.000 0.000 0.230 50 S C -0.625 174.017 174.600 0.069 0.000 1.035 50 S CA 1.266 59.505 58.200 0.065 0.000 1.014 50 S CB -0.709 62.530 63.200 0.065 0.000 0.836 50 S HN 0.181 nan 8.310 nan 0.000 0.466 51 P HA -0.016 nan 4.420 nan 0.000 0.221 51 P C 1.394 178.726 177.300 0.053 0.000 1.145 51 P CA 1.703 64.834 63.100 0.052 0.000 0.795 51 P CB -0.371 31.338 31.700 0.016 0.000 0.775 52 T N -5.308 109.282 114.554 0.061 0.000 3.054 52 T HA 0.231 4.582 4.350 0.000 0.000 0.255 52 T C 0.479 175.224 174.700 0.075 0.000 1.035 52 T CA -0.180 61.952 62.100 0.053 0.000 0.941 52 T CB -0.545 68.347 68.868 0.040 0.000 1.026 52 T HN -0.093 nan 8.240 nan 0.000 0.533 53 L N 3.365 124.647 121.223 0.099 0.000 2.371 53 L HA 0.423 4.763 4.340 0.000 0.000 0.272 53 L C 1.176 178.090 176.870 0.074 0.000 1.124 53 L CA -0.876 54.029 54.840 0.109 0.000 0.816 53 L CB 1.019 43.143 42.059 0.109 0.000 1.129 53 L HN 0.296 nan 8.230 nan 0.000 0.448 54 T N -1.889 112.705 114.554 0.067 0.000 2.813 54 T HA 0.058 4.408 4.350 0.000 0.000 0.297 54 T C 1.143 175.872 174.700 0.048 0.000 1.036 54 T CA -0.475 61.654 62.100 0.049 0.000 1.044 54 T CB 1.051 69.943 68.868 0.040 0.000 0.993 54 T HN 0.639 nan 8.240 nan 0.000 0.535 55 T N 0.948 115.526 114.554 0.039 0.000 2.788 55 T HA -0.099 4.251 4.350 0.000 0.000 0.268 55 T C 1.487 176.206 174.700 0.031 0.000 1.044 55 T CA 1.486 63.607 62.100 0.035 0.000 1.139 55 T CB -0.490 68.397 68.868 0.030 0.000 0.867 55 T HN 0.665 nan 8.240 nan 0.000 0.454 56 D N 1.054 121.472 120.400 0.030 0.000 2.117 56 D HA -0.062 4.578 4.640 0.000 0.000 0.197 56 D C 2.221 178.540 176.300 0.031 0.000 0.987 56 D CA 0.972 54.988 54.000 0.027 0.000 0.829 56 D CB -0.209 40.606 40.800 0.025 0.000 0.961 56 D HN 0.522 nan 8.370 nan 0.000 0.460 57 E N 0.628 120.853 120.200 0.042 0.000 2.051 57 E HA -0.149 4.201 4.350 0.000 0.000 0.192 57 E C 2.060 178.683 176.600 0.037 0.000 0.991 57 E CA 0.878 57.309 56.400 0.051 0.000 0.799 57 E CB 0.060 29.810 29.700 0.083 0.000 0.748 57 E HN 0.235 nan 8.360 nan 0.000 0.449 58 K N 0.833 121.255 120.400 0.038 0.000 2.032 58 K HA -0.189 4.131 4.320 0.000 0.000 0.209 58 K C 2.106 178.716 176.600 0.016 0.000 1.048 58 K CA 1.453 57.756 56.287 0.027 0.000 0.927 58 K CB -0.072 32.449 32.500 0.034 0.000 0.712 58 K HN 0.138 nan 8.250 nan 0.000 0.441 59 E N 0.601 120.812 120.200 0.018 0.000 2.106 59 E HA -0.179 4.171 4.350 0.000 0.000 0.192 59 E C 1.991 178.595 176.600 0.006 0.000 0.984 59 E CA 0.708 57.115 56.400 0.011 0.000 0.806 59 E CB -0.032 29.676 29.700 0.013 0.000 0.750 59 E HN 0.110 nan 8.360 nan 0.000 0.458 60 L N 1.108 122.337 121.223 0.010 0.000 2.027 60 L HA -0.134 4.206 4.340 0.000 0.000 0.206 60 L C 2.021 178.890 176.870 -0.002 0.000 1.074 60 L CA 1.483 56.327 54.840 0.007 0.000 0.745 60 L CB -0.234 41.834 42.059 0.014 0.000 0.898 60 L HN 0.084 nan 8.230 nan 0.000 0.433 61 I N -1.032 119.536 120.570 -0.004 0.000 2.163 61 I HA -0.295 3.875 4.170 0.000 0.000 0.243 61 I C 2.369 178.470 176.117 -0.026 0.000 1.085 61 I CA 1.344 62.632 61.300 -0.020 0.000 1.347 61 I CB -0.440 37.544 38.000 -0.027 0.000 1.044 61 I HN 0.339 nan 8.210 nan 0.000 0.408 62 L N 1.071 122.283 121.223 -0.019 0.000 2.017 62 L HA -0.211 4.129 4.340 0.000 0.000 0.208 62 L C 2.375 179.231 176.870 -0.023 0.000 1.073 62 L CA 1.952 56.777 54.840 -0.024 0.000 0.745 62 L CB -0.671 41.379 42.059 -0.014 0.000 0.894 62 L HN 0.024 nan 8.230 nan 0.000 0.432 63 K N -0.847 119.544 120.400 -0.015 0.000 2.057 63 K HA -0.108 4.212 4.320 0.000 0.000 0.207 63 K C 1.939 178.529 176.600 -0.017 0.000 1.049 63 K CA 2.111 58.390 56.287 -0.013 0.000 0.931 63 K CB -0.746 31.750 32.500 -0.007 0.000 0.714 63 K HN 0.422 nan 8.250 nan 0.000 0.440 64 T N 0.082 114.625 114.554 -0.018 0.000 2.746 64 T HA -0.101 4.249 4.350 0.000 0.000 0.267 64 T C 1.811 176.492 174.700 -0.032 0.000 1.039 64 T CA 1.552 63.640 62.100 -0.020 0.000 1.142 64 T CB -0.272 68.585 68.868 -0.019 0.000 0.866 64 T HN -0.029 nan 8.240 nan 0.000 0.444 65 V N 1.270 121.158 119.914 -0.043 0.000 2.307 65 V HA -0.107 4.013 4.120 0.000 0.000 0.245 65 V C 2.395 178.457 176.094 -0.053 0.000 1.045 65 V CA 1.347 63.612 62.300 -0.059 0.000 1.024 65 V CB -0.628 31.149 31.823 -0.077 0.000 0.651 65 V HN 0.462 nan 8.190 nan 0.000 0.449 66 I N 0.324 120.868 120.570 -0.043 0.000 2.163 66 I HA -0.268 3.902 4.170 0.000 0.000 0.243 66 I C 2.277 178.376 176.117 -0.030 0.000 1.085 66 I CA 1.788 63.066 61.300 -0.037 0.000 1.347 66 I CB -0.467 37.517 38.000 -0.027 0.000 1.044 66 I HN 0.324 nan 8.210 nan 0.000 0.408 67 D N 0.362 120.748 120.400 -0.025 0.000 2.144 67 D HA -0.137 4.503 4.640 0.000 0.000 0.200 67 D C 1.958 178.246 176.300 -0.021 0.000 0.978 67 D CA 0.969 54.957 54.000 -0.019 0.000 0.833 67 D CB -0.218 40.574 40.800 -0.013 0.000 0.961 67 D HN 0.158 nan 8.370 nan 0.000 0.470 68 L N 0.456 121.663 121.223 -0.027 0.000 2.027 68 L HA -0.093 4.247 4.340 0.000 0.000 0.206 68 L C 2.166 179.016 176.870 -0.034 0.000 1.074 68 L CA 1.288 56.111 54.840 -0.028 0.000 0.745 68 L CB -0.479 41.560 42.059 -0.033 0.000 0.898 68 L HN -0.133 nan 8.230 nan 0.000 0.433 69 V N -0.319 119.567 119.914 -0.045 0.000 2.427 69 V HA -0.207 3.913 4.120 0.000 0.000 0.248 69 V C 0.835 176.906 176.094 -0.039 0.000 1.051 69 V CA 1.196 63.465 62.300 -0.052 0.000 1.048 69 V CB -0.898 30.884 31.823 -0.069 0.000 0.666 69 V HN 0.689 nan 8.190 nan 0.000 0.456 70 D N 0.886 121.268 120.400 -0.031 0.000 2.916 70 D HA -0.252 4.388 4.640 0.000 0.000 0.211 70 D C 0.803 177.091 176.300 -0.021 0.000 1.260 70 D CA 0.793 54.779 54.000 -0.022 0.000 0.711 70 D CB -0.700 40.090 40.800 -0.016 0.000 0.915 70 D HN 0.503 nan 8.370 nan 0.000 0.391 71 K N -0.555 119.831 120.400 -0.024 0.000 3.512 71 K HA -0.247 4.073 4.320 0.000 0.000 0.309 71 K C 1.507 178.094 176.600 -0.022 0.000 1.350 71 K CA 1.316 57.592 56.287 -0.019 0.000 0.960 71 K CB -1.662 30.833 32.500 -0.009 0.000 1.290 71 K HN 0.562 nan 8.250 nan 0.000 0.454 72 R N 0.689 121.170 120.500 -0.032 0.000 2.092 72 R HA -0.031 4.309 4.340 0.000 0.000 0.231 72 R C 1.339 177.614 176.300 -0.042 0.000 1.119 72 R CA 1.611 57.690 56.100 -0.034 0.000 0.970 72 R CB 0.093 30.368 30.300 -0.041 0.000 0.864 72 R HN 0.272 nan 8.270 nan 0.000 0.440 73 V N -3.274 116.603 119.914 -0.061 0.000 3.159 73 V HA 0.503 4.623 4.120 0.000 0.000 0.308 73 V C -2.877 173.168 176.094 -0.081 0.000 1.190 73 V CA -3.184 59.069 62.300 -0.078 0.000 1.037 73 V CB 2.212 33.956 31.823 -0.132 0.000 1.060 73 V HN -0.174 nan 8.190 nan 0.000 0.437 74 P HA 0.283 nan 4.420 nan 0.000 0.268 74 P C -0.595 176.632 177.300 -0.122 0.000 1.204 74 P CA 0.090 63.150 63.100 -0.067 0.000 0.768 74 P CB 0.824 32.513 31.700 -0.018 0.000 0.842 75 V N 5.598 125.461 119.914 -0.086 0.000 2.347 75 V HA 0.322 4.443 4.120 0.000 0.000 0.280 75 V C 0.464 176.515 176.094 -0.073 0.000 1.021 75 V CA -0.337 61.905 62.300 -0.096 0.000 0.847 75 V CB 0.708 32.486 31.823 -0.075 0.000 0.990 75 V HN 0.387 nan 8.190 nan 0.000 0.444 76 I N 4.457 124.971 120.570 -0.093 0.000 2.355 76 I HA 0.609 4.779 4.170 0.000 0.000 0.288 76 I C 0.486 176.572 176.117 -0.052 0.000 0.999 76 I CA -0.484 60.780 61.300 -0.060 0.000 1.163 76 I CB 1.686 39.642 38.000 -0.074 0.000 1.316 76 I HN 0.634 nan 8.210 nan 0.000 0.454 77 A N 5.040 127.847 122.820 -0.022 0.000 2.276 77 A HA 0.621 4.941 4.320 0.000 0.000 0.300 77 A C 0.556 178.148 177.584 0.015 0.000 1.235 77 A CA -0.447 51.585 52.037 -0.009 0.000 0.867 77 A CB 0.417 19.416 19.000 -0.001 0.000 1.137 77 A HN 0.856 nan 8.150 nan 0.000 0.527 78 G N 1.648 110.459 108.800 0.019 0.000 2.356 78 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 78 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 78 G C 0.750 175.696 174.900 0.076 0.000 1.213 78 G CA 0.561 45.698 45.100 0.062 0.000 0.955 78 G HN 1.117 nan 8.290 nan 0.000 0.454 79 T N -0.310 114.303 114.554 0.098 0.000 2.986 79 T HA 0.290 4.640 4.350 0.000 0.000 0.264 79 T C 1.153 175.928 174.700 0.124 0.000 0.964 79 T CA 0.374 62.529 62.100 0.092 0.000 0.895 79 T CB 0.560 69.466 68.868 0.063 0.000 1.163 79 T HN 0.650 nan 8.240 nan 0.000 0.517 80 G N 1.989 110.896 108.800 0.178 0.000 2.403 80 G HA2 0.494 4.454 3.960 0.000 0.000 0.259 80 G HA3 0.494 4.454 3.960 0.000 0.000 0.259 80 G C 0.041 175.091 174.900 0.250 0.000 1.244 80 G CA 0.242 45.479 45.100 0.228 0.000 0.849 80 G HN 0.595 nan 8.290 nan 0.000 0.532 81 T N -1.146 113.538 114.554 0.216 0.000 2.645 81 T HA 0.348 4.698 4.350 0.000 0.000 0.273 81 T C 0.883 175.565 174.700 -0.030 0.000 0.960 81 T CA -0.434 61.779 62.100 0.188 0.000 1.051 81 T CB 1.450 70.404 68.868 0.143 0.000 1.366 81 T HN 0.389 nan 8.240 nan 0.000 0.536 82 N N -0.026 118.461 118.700 -0.354 0.000 2.314 82 N HA 0.130 4.870 4.740 0.000 0.000 0.200 82 N C -0.548 174.808 175.510 -0.257 0.000 1.135 82 N CA -0.196 52.531 53.050 -0.538 0.000 0.835 82 N CB -0.060 37.855 38.487 -0.953 0.000 0.989 82 N HN 0.664 nan 8.380 nan 0.000 0.478 83 D N -0.102 120.248 120.400 -0.083 0.000 2.471 83 D HA 0.230 4.870 4.640 0.000 0.000 0.245 83 D C 0.223 176.560 176.300 0.061 0.000 1.116 83 D CA -0.303 53.684 54.000 -0.021 0.000 0.853 83 D CB 1.618 42.410 40.800 -0.014 0.000 1.123 83 D HN -0.073 nan 8.370 nan 0.000 0.540 84 T N 2.594 117.203 114.554 0.091 0.000 2.708 84 T HA -0.187 4.163 4.350 0.000 0.000 0.266 84 T C 1.477 176.171 174.700 -0.010 0.000 1.037 84 T CA 1.333 63.474 62.100 0.069 0.000 1.146 84 T CB 0.084 69.003 68.868 0.085 0.000 0.865 84 T HN 0.421 nan 8.240 nan 0.000 0.435 85 E N 1.500 121.700 120.200 -0.001 0.000 2.051 85 E HA -0.098 4.252 4.350 0.000 0.000 0.192 85 E C 2.105 178.704 176.600 -0.001 0.000 0.991 85 E CA 1.459 57.855 56.400 -0.007 0.000 0.799 85 E CB -0.152 29.546 29.700 -0.004 0.000 0.748 85 E HN 0.389 nan 8.360 nan 0.000 0.449 86 K N -0.289 120.117 120.400 0.010 0.000 2.148 86 K HA -0.020 4.300 4.320 0.000 0.000 0.204 86 K C 2.297 178.911 176.600 0.023 0.000 1.050 86 K CA 1.168 57.466 56.287 0.019 0.000 0.942 86 K CB -0.037 32.480 32.500 0.027 0.000 0.724 86 K HN 0.022 nan 8.250 nan 0.000 0.446 87 S N 1.376 117.090 115.700 0.024 0.000 2.383 87 S HA -0.082 4.388 4.470 0.000 0.000 0.227 87 S C 1.941 176.536 174.600 -0.008 0.000 1.026 87 S CA 0.950 59.164 58.200 0.022 0.000 0.981 87 S CB -0.179 63.030 63.200 0.015 0.000 0.818 87 S HN 0.204 nan 8.310 nan 0.000 0.472 88 I N 1.667 122.219 120.570 -0.030 0.000 2.179 88 I HA -0.227 3.943 4.170 0.000 0.000 0.242 88 I C 2.659 178.767 176.117 -0.015 0.000 1.088 88 I CA 1.042 62.323 61.300 -0.032 0.000 1.357 88 I CB -0.348 37.631 38.000 -0.035 0.000 1.051 88 I HN 0.240 nan 8.210 nan 0.000 0.409 89 Q N 0.652 120.449 119.800 -0.005 0.000 2.050 89 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 89 Q C 2.439 178.442 176.000 0.005 0.000 0.980 89 Q CA 1.993 57.796 55.803 0.001 0.000 0.840 89 Q CB -0.759 27.982 28.738 0.006 0.000 0.898 89 Q HN 0.575 nan 8.270 nan 0.000 0.424 90 A N 0.510 123.338 122.820 0.014 0.000 1.933 90 A HA -0.126 4.194 4.320 0.000 0.000 0.218 90 A C 2.461 180.054 177.584 0.015 0.000 1.175 90 A CA 1.719 53.768 52.037 0.020 0.000 0.628 90 A CB -0.446 18.576 19.000 0.036 0.000 0.814 90 A HN 0.325 nan 8.150 nan 0.000 0.444 91 S N -0.161 115.545 115.700 0.010 0.000 2.355 91 S HA -0.074 4.396 4.470 0.000 0.000 0.222 91 S C 1.802 176.396 174.600 -0.010 0.000 1.031 91 S CA 1.339 59.541 58.200 0.002 0.000 0.993 91 S CB -0.453 62.744 63.200 -0.004 0.000 0.859 91 S HN 0.547 nan 8.310 nan 0.000 0.453 92 I N 1.382 121.943 120.570 -0.015 0.000 2.208 92 I HA -0.233 3.937 4.170 0.000 0.000 0.245 92 I C 2.760 178.870 176.117 -0.011 0.000 1.097 92 I CA 1.286 62.575 61.300 -0.019 0.000 1.363 92 I CB -0.296 37.694 38.000 -0.018 0.000 1.051 92 I HN 0.278 nan 8.210 nan 0.000 0.413 93 Q N 1.223 121.020 119.800 -0.004 0.000 2.079 93 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 93 Q C 2.159 178.158 176.000 -0.001 0.000 0.974 93 Q CA 2.051 57.854 55.803 -0.001 0.000 0.840 93 Q CB -0.310 28.431 28.738 0.004 0.000 0.898 93 Q HN 0.465 nan 8.270 nan 0.000 0.430 94 A N 0.802 123.622 122.820 0.001 0.000 1.908 94 A HA -0.248 4.072 4.320 0.000 0.000 0.218 94 A C 2.090 179.671 177.584 -0.005 0.000 1.181 94 A CA 1.904 53.941 52.037 -0.000 0.000 0.627 94 A CB -0.678 18.325 19.000 0.004 0.000 0.818 94 A HN 0.437 nan 8.150 nan 0.000 0.445 95 K N -0.380 120.015 120.400 -0.009 0.000 2.026 95 K HA -0.089 4.231 4.320 0.000 0.000 0.208 95 K C 2.137 178.732 176.600 -0.009 0.000 1.048 95 K CA 1.244 57.523 56.287 -0.012 0.000 0.929 95 K CB -0.350 32.136 32.500 -0.024 0.000 0.713 95 K HN 0.362 nan 8.250 nan 0.000 0.439 96 A N 1.099 123.914 122.820 -0.008 0.000 1.972 96 A HA -0.110 4.210 4.320 0.000 0.000 0.219 96 A C 2.007 179.588 177.584 -0.004 0.000 1.169 96 A CA 1.222 53.256 52.037 -0.005 0.000 0.635 96 A CB -0.482 18.516 19.000 -0.004 0.000 0.810 96 A HN 0.344 nan 8.150 nan 0.000 0.446 97 L N -1.776 119.445 121.223 -0.004 0.000 2.395 97 L HA 0.143 4.484 4.340 0.000 0.000 0.218 97 L C 1.645 178.511 176.870 -0.007 0.000 1.130 97 L CA 0.704 55.541 54.840 -0.005 0.000 0.826 97 L CB -0.102 41.954 42.059 -0.005 0.000 0.941 97 L HN 0.601 nan 8.230 nan 0.000 0.451 98 G N -0.560 108.236 108.800 -0.006 0.000 2.148 98 G HA2 -0.138 3.822 3.960 0.000 0.000 0.157 98 G HA3 -0.138 3.822 3.960 0.000 0.000 0.157 98 G C 0.290 175.185 174.900 -0.008 0.000 1.012 98 G CA -0.272 44.824 45.100 -0.006 0.000 0.677 98 G HN 0.410 nan 8.290 nan 0.000 0.506 99 A N 0.145 122.960 122.820 -0.009 0.000 2.483 99 A HA 0.508 4.828 4.320 0.000 0.000 0.238 99 A C 1.190 178.773 177.584 -0.002 0.000 1.070 99 A CA 0.888 52.919 52.037 -0.010 0.000 0.770 99 A CB 0.308 19.302 19.000 -0.009 0.000 1.008 99 A HN 0.243 nan 8.150 nan 0.000 0.497 100 D N 0.412 120.812 120.400 -0.001 0.000 2.305 100 D HA 0.306 4.946 4.640 0.000 0.000 0.206 100 D C 0.651 176.970 176.300 0.032 0.000 0.974 100 D CA 1.630 55.640 54.000 0.016 0.000 0.871 100 D CB 0.300 41.108 40.800 0.013 0.000 0.947 100 D HN 0.726 nan 8.370 nan 0.000 0.516 101 A N 0.416 123.251 122.820 0.024 0.000 2.586 101 A HA 0.610 4.930 4.320 0.000 0.000 0.290 101 A C -1.301 176.299 177.584 0.026 0.000 1.086 101 A CA -0.836 51.224 52.037 0.039 0.000 0.665 101 A CB 1.017 20.052 19.000 0.059 0.000 1.279 101 A HN 0.093 nan 8.150 nan 0.000 0.423 102 I N -1.934 118.658 120.570 0.038 0.000 2.846 102 I HA 0.854 5.024 4.170 0.000 0.000 0.307 102 I C -0.548 175.604 176.117 0.058 0.000 1.053 102 I CA -1.002 60.322 61.300 0.040 0.000 1.050 102 I CB 2.168 40.193 38.000 0.042 0.000 1.239 102 I HN 0.787 nan 8.210 nan 0.000 0.439 103 M N 5.543 125.185 119.600 0.070 0.000 2.311 103 M HA 0.586 5.066 4.480 0.000 0.000 0.325 103 M C -2.049 174.363 176.300 0.186 0.000 1.061 103 M CA -0.623 54.737 55.300 0.101 0.000 0.957 103 M CB 1.808 34.434 32.600 0.045 0.000 1.646 103 M HN 0.643 nan 8.290 nan 0.000 0.434 104 L N 6.570 127.947 121.223 0.256 0.000 2.342 104 L HA 0.516 4.856 4.340 0.000 0.000 0.276 104 L C -0.373 176.818 176.870 0.534 0.000 0.997 104 L CA -0.615 54.464 54.840 0.399 0.000 0.838 104 L CB 1.666 44.016 42.059 0.485 0.000 1.224 104 L HN 0.760 nan 8.230 nan 0.000 0.416 105 I N 2.282 123.143 120.570 0.484 0.000 2.836 105 I HA 0.076 4.246 4.170 0.000 0.000 0.285 105 I C 1.041 177.402 176.117 0.407 0.000 1.174 105 I CA 0.106 61.618 61.300 0.354 0.000 1.405 105 I CB 1.387 39.493 38.000 0.176 0.000 1.385 105 I HN 0.740 nan 8.210 nan 0.000 0.594 106 T N 4.223 118.962 114.554 0.308 0.000 2.802 106 T HA 0.276 4.626 4.350 0.000 0.000 0.305 106 T C -2.333 172.353 174.700 -0.023 0.000 1.053 106 T CA -1.120 61.070 62.100 0.149 0.000 1.058 106 T CB 0.421 69.364 68.868 0.123 0.000 0.988 106 T HN 0.354 nan 8.240 nan 0.000 0.539 107 P HA 0.261 nan 4.420 nan 0.000 0.271 107 P C -1.087 176.133 177.300 -0.133 0.000 1.238 107 P CA -0.037 62.831 63.100 -0.386 0.000 0.794 107 P CB -0.000 31.409 31.700 -0.484 0.000 0.959 108 Y N -2.427 117.829 120.300 -0.072 0.000 2.592 108 Y HA 0.455 5.005 4.550 0.000 0.000 0.334 108 Y C 0.457 176.406 175.900 0.081 0.000 1.136 108 Y CA -1.170 56.925 58.100 -0.007 0.000 1.042 108 Y CB -0.024 38.434 38.460 -0.003 0.000 1.325 108 Y HN 0.478 nan 8.280 nan 0.000 0.457 109 Y N 2.176 122.550 120.300 0.125 0.000 2.739 109 Y HA -0.481 4.069 4.550 0.000 0.000 0.479 109 Y C 1.538 177.421 175.900 -0.029 0.000 1.139 109 Y CA 3.011 61.144 58.100 0.054 0.000 2.846 109 Y CB -1.766 36.749 38.460 0.092 0.000 1.043 109 Y HN 0.902 nan 8.280 nan 0.000 0.581 110 N N 2.344 120.836 118.700 -0.347 0.000 2.216 110 N HA -0.020 4.720 4.740 0.000 0.000 0.183 110 N C 0.729 176.110 175.510 -0.215 0.000 1.017 110 N CA 1.641 54.466 53.050 -0.375 0.000 0.861 110 N CB -0.346 37.926 38.487 -0.358 0.000 0.986 110 N HN 0.796 nan 8.380 nan 0.000 0.428 111 K N -1.963 118.334 120.400 -0.173 0.000 1.394 111 K HA -0.225 4.095 4.320 0.000 0.000 0.710 111 K C -0.225 176.275 176.600 -0.167 0.000 1.860 111 K CA 1.402 57.608 56.287 -0.135 0.000 1.178 111 K CB -1.441 31.017 32.500 -0.069 0.000 2.111 111 K HN 0.467 nan 8.250 nan 0.000 0.526 112 T N -0.859 113.617 114.554 -0.131 0.000 2.658 112 T HA 0.360 4.711 4.350 0.000 0.000 0.305 112 T C -1.783 172.874 174.700 -0.071 0.000 1.551 112 T CA -0.193 61.836 62.100 -0.117 0.000 0.985 112 T CB 0.988 69.761 68.868 -0.158 0.000 1.731 112 T HN 0.750 nan 8.240 nan 0.000 0.486 113 N N 1.107 119.776 118.700 -0.052 0.000 2.538 113 N HA 0.352 5.092 4.740 0.000 0.000 0.292 113 N C 0.893 176.399 175.510 -0.006 0.000 1.262 113 N CA -0.423 52.614 53.050 -0.022 0.000 0.976 113 N CB 0.192 38.670 38.487 -0.015 0.000 1.161 113 N HN 0.462 nan 8.380 nan 0.000 0.598 114 Q N -0.163 119.648 119.800 0.018 0.000 2.167 114 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 114 Q C 1.678 177.705 176.000 0.046 0.000 0.970 114 Q CA 1.205 57.035 55.803 0.045 0.000 0.855 114 Q CB -0.272 28.498 28.738 0.054 0.000 0.911 114 Q HN 0.600 nan 8.270 nan 0.000 0.438 115 R N -0.174 120.343 120.500 0.028 0.000 2.081 115 R HA -0.095 4.245 4.340 0.000 0.000 0.235 115 R C 2.352 178.665 176.300 0.022 0.000 1.131 115 R CA 1.261 57.377 56.100 0.028 0.000 0.960 115 R CB -0.557 29.753 30.300 0.016 0.000 0.856 115 R HN 0.322 nan 8.270 nan 0.000 0.436 116 G N 1.166 109.964 108.800 -0.004 0.000 2.418 116 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 116 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 116 G C 1.467 176.345 174.900 -0.038 0.000 1.158 116 G CA 0.359 45.442 45.100 -0.029 0.000 0.771 116 G HN 0.118 nan 8.290 nan 0.000 0.545 117 L N 0.181 121.384 121.223 -0.033 0.000 2.012 117 L HA -0.121 4.219 4.340 0.000 0.000 0.210 117 L C 3.033 179.967 176.870 0.107 0.000 1.073 117 L CA 0.737 55.553 54.840 -0.038 0.000 0.748 117 L CB -0.537 41.595 42.059 0.121 0.000 0.891 117 L HN 0.111 nan 8.230 nan 0.000 0.431 118 V N -0.108 119.891 119.914 0.143 0.000 2.295 118 V HA -0.308 3.812 4.120 0.000 0.000 0.246 118 V C 2.489 178.664 176.094 0.135 0.000 1.049 118 V CA 1.790 64.194 62.300 0.173 0.000 1.024 118 V CB -0.526 31.371 31.823 0.123 0.000 0.648 118 V HN 0.418 nan 8.190 nan 0.000 0.447 119 K N -0.796 119.653 120.400 0.081 0.000 2.057 119 K HA -0.231 4.089 4.320 0.000 0.000 0.207 119 K C 2.183 178.812 176.600 0.049 0.000 1.049 119 K CA 1.924 58.247 56.287 0.061 0.000 0.931 119 K CB -0.334 32.188 32.500 0.037 0.000 0.714 119 K HN 0.637 nan 8.250 nan 0.000 0.440 120 H N 0.041 119.051 119.070 -0.099 0.000 2.270 120 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 120 H C 1.758 177.016 175.328 -0.117 0.000 1.077 120 H CA 2.032 57.968 56.048 -0.187 0.000 1.294 120 H CB -0.152 29.376 29.762 -0.389 0.000 1.371 120 H HN 0.041 nan 8.280 nan 0.000 0.491 121 F N 1.145 121.115 119.950 0.034 0.000 2.146 121 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 121 F C 2.547 178.275 175.800 -0.120 0.000 1.096 121 F CA 1.450 59.420 58.000 -0.049 0.000 1.275 121 F CB -0.513 38.526 39.000 0.064 0.000 1.008 121 F HN 0.344 nan 8.300 nan 0.000 0.480 122 E N -0.060 120.208 120.200 0.113 0.000 2.106 122 E HA -0.156 4.194 4.350 0.000 0.000 0.192 122 E C 2.427 179.037 176.600 0.015 0.000 0.984 122 E CA 0.923 57.336 56.400 0.021 0.000 0.806 122 E CB -0.326 29.458 29.700 0.140 0.000 0.750 122 E HN 0.340 nan 8.360 nan 0.000 0.458 123 A N 1.239 124.060 122.820 0.002 0.000 1.902 123 A HA -0.185 4.135 4.320 0.000 0.000 0.217 123 A C 2.160 179.717 177.584 -0.046 0.000 1.181 123 A CA 1.193 53.221 52.037 -0.015 0.000 0.623 123 A CB -0.554 18.422 19.000 -0.040 0.000 0.818 123 A HN 0.130 nan 8.150 nan 0.000 0.443 124 I N -0.389 120.121 120.570 -0.099 0.000 2.233 124 I HA -0.209 3.961 4.170 0.000 0.000 0.243 124 I C 2.967 179.046 176.117 -0.063 0.000 1.093 124 I CA 0.946 62.190 61.300 -0.093 0.000 1.380 124 I CB -0.382 37.541 38.000 -0.128 0.000 1.067 124 I HN 0.329 nan 8.210 nan 0.000 0.413 125 A N 0.691 123.462 122.820 -0.081 0.000 1.908 125 A HA -0.258 4.062 4.320 0.000 0.000 0.218 125 A C 1.964 179.550 177.584 0.004 0.000 1.181 125 A CA 2.195 54.169 52.037 -0.105 0.000 0.627 125 A CB -0.669 18.087 19.000 -0.407 0.000 0.818 125 A HN 0.347 nan 8.150 nan 0.000 0.445 126 D N 0.024 120.479 120.400 0.091 0.000 2.123 126 D HA -0.092 4.548 4.640 0.000 0.000 0.196 126 D C 2.228 178.543 176.300 0.025 0.000 0.992 126 D CA 1.666 55.766 54.000 0.167 0.000 0.833 126 D CB -0.440 40.457 40.800 0.162 0.000 0.954 126 D HN 0.443 nan 8.370 nan 0.000 0.455 127 A N 0.328 123.140 122.820 -0.014 0.000 1.898 127 A HA -0.088 4.232 4.320 0.000 0.000 0.216 127 A C 2.385 179.920 177.584 -0.083 0.000 1.181 127 A CA 1.241 53.255 52.037 -0.038 0.000 0.620 127 A CB -0.677 18.304 19.000 -0.033 0.000 0.819 127 A HN 0.194 nan 8.150 nan 0.000 0.442 128 V N -0.678 119.167 119.914 -0.116 0.000 2.649 128 V HA -0.013 4.107 4.120 0.000 0.000 0.248 128 V C 0.566 176.501 176.094 -0.266 0.000 1.054 128 V CA 1.503 63.719 62.300 -0.140 0.000 1.073 128 V CB -0.724 31.041 31.823 -0.096 0.000 0.699 128 V HN 0.675 nan 8.190 nan 0.000 0.463 129 K N -0.160 119.922 120.400 -0.530 0.000 3.257 129 K HA -0.215 4.105 4.320 0.000 0.000 0.270 129 K C -0.722 175.455 176.600 -0.705 0.000 0.984 129 K CA 0.601 56.173 56.287 -1.191 0.000 0.739 129 K CB -1.277 30.839 32.500 -0.641 0.000 1.351 129 K HN 0.352 nan 8.250 nan 0.000 0.463 130 L N -0.912 120.073 121.223 -0.398 0.000 2.466 130 L HA 0.514 4.854 4.340 0.000 0.000 0.258 130 L C -2.630 174.309 176.870 0.114 0.000 0.973 130 L CA -2.086 52.731 54.840 -0.038 0.000 0.826 130 L CB 1.964 44.000 42.059 -0.039 0.000 1.372 130 L HN -0.230 nan 8.230 nan 0.000 0.409 131 P HA 0.125 nan 4.420 nan 0.000 0.264 131 P C -1.279 176.093 177.300 0.120 0.000 1.183 131 P CA 0.100 63.309 63.100 0.181 0.000 0.763 131 P CB 0.499 32.285 31.700 0.142 0.000 0.807 132 V N 4.964 124.950 119.914 0.121 0.000 2.495 132 V HA 0.251 4.371 4.120 0.000 0.000 0.298 132 V C 0.051 176.173 176.094 0.047 0.000 1.031 132 V CA -0.640 61.706 62.300 0.077 0.000 0.871 132 V CB 2.222 34.083 31.823 0.065 0.000 0.988 132 V HN 0.180 nan 8.190 nan 0.000 0.432 133 V N 6.418 126.357 119.914 0.042 0.000 2.333 133 V HA 0.393 4.513 4.120 0.000 0.000 0.274 133 V C 0.181 176.294 176.094 0.031 0.000 1.028 133 V CA -0.467 61.849 62.300 0.026 0.000 0.851 133 V CB 1.214 33.074 31.823 0.062 0.000 1.000 133 V HN 0.634 nan 8.190 nan 0.000 0.456 134 L N 4.640 125.848 121.223 -0.025 0.000 2.467 134 L HA 0.315 4.655 4.340 0.000 0.000 0.270 134 L C -0.530 176.432 176.870 0.155 0.000 1.205 134 L CA -0.114 54.680 54.840 -0.077 0.000 0.828 134 L CB 0.206 42.133 42.059 -0.220 0.000 1.101 134 L HN 0.596 nan 8.230 nan 0.000 0.479 135 Y N 2.781 123.120 120.300 0.065 0.000 2.331 135 Y HA 0.382 4.932 4.550 0.000 0.000 0.326 135 Y C -0.983 175.003 175.900 0.144 0.000 1.020 135 Y CA -1.817 56.350 58.100 0.112 0.000 1.136 135 Y CB 1.283 39.815 38.460 0.121 0.000 1.157 135 Y HN 0.531 nan 8.280 nan 0.000 0.444 136 N N 4.669 123.526 118.700 0.261 0.000 2.443 136 N HA 0.466 5.206 4.740 0.000 0.000 0.269 136 N C -1.956 173.542 175.510 -0.020 0.000 0.985 136 N CA -0.236 52.856 53.050 0.069 0.000 0.921 136 N CB 1.607 40.156 38.487 0.102 0.000 1.195 136 N HN 0.440 nan 8.380 nan 0.000 0.492 137 V N 6.959 126.773 119.914 -0.165 0.000 2.564 137 V HA 0.424 4.544 4.120 0.000 0.000 0.259 137 V C -2.015 174.008 176.094 -0.119 0.000 0.936 137 V CA -1.690 60.525 62.300 -0.141 0.000 0.867 137 V CB 1.599 33.298 31.823 -0.207 0.000 1.076 137 V HN 0.543 nan 8.190 nan 0.000 0.476 138 P HA -0.141 nan 4.420 nan 0.000 0.218 138 P C 1.784 179.052 177.300 -0.054 0.000 1.146 138 P CA 2.021 65.077 63.100 -0.073 0.000 0.813 138 P CB 0.164 31.813 31.700 -0.086 0.000 0.778 139 S N -1.139 114.529 115.700 -0.053 0.000 2.474 139 S HA -0.068 4.402 4.470 0.000 0.000 0.235 139 S C 1.762 176.336 174.600 -0.043 0.000 0.997 139 S CA 0.729 58.906 58.200 -0.038 0.000 0.949 139 S CB -0.639 62.545 63.200 -0.027 0.000 0.766 139 S HN 0.190 nan 8.310 nan 0.000 0.517 140 R N 0.252 120.712 120.500 -0.067 0.000 2.344 140 R HA 0.155 4.495 4.340 0.000 0.000 0.209 140 R C 1.858 178.117 176.300 -0.069 0.000 0.886 140 R CA 1.052 57.099 56.100 -0.087 0.000 1.040 140 R CB 0.182 30.400 30.300 -0.137 0.000 1.114 140 R HN 0.677 nan 8.270 nan 0.000 0.547 141 T N -3.178 111.353 114.554 -0.039 0.000 2.971 141 T HA 0.067 4.417 4.350 0.000 0.000 0.252 141 T C 0.707 175.430 174.700 0.039 0.000 1.022 141 T CA -0.173 61.950 62.100 0.037 0.000 0.980 141 T CB 0.009 68.897 68.868 0.035 0.000 1.044 141 T HN 0.243 nan 8.240 nan 0.000 0.501 142 N N 1.445 120.149 118.700 0.007 0.000 2.708 142 N HA -0.179 4.561 4.740 0.000 0.000 0.249 142 N C -0.061 175.451 175.510 0.002 0.000 1.097 142 N CA 0.965 54.018 53.050 0.005 0.000 0.710 142 N CB -0.909 37.589 38.487 0.018 0.000 1.032 142 N HN 0.840 nan 8.380 nan 0.000 0.551 143 M N -3.152 116.446 119.600 -0.003 0.000 2.683 143 M HA 0.562 5.042 4.480 0.000 0.000 0.274 143 M C -0.756 175.539 176.300 -0.008 0.000 1.272 143 M CA -0.671 54.628 55.300 -0.003 0.000 0.833 143 M CB 2.411 35.011 32.600 -0.001 0.000 1.708 143 M HN -0.115 nan 8.290 nan 0.000 0.463 144 T N 0.266 114.825 114.554 0.010 0.000 2.883 144 T HA 0.730 5.080 4.350 0.000 0.000 0.296 144 T C -1.490 173.267 174.700 0.096 0.000 1.117 144 T CA -0.813 61.294 62.100 0.012 0.000 1.006 144 T CB 1.484 70.332 68.868 -0.034 0.000 1.191 144 T HN 0.644 nan 8.240 nan 0.000 0.508 145 I N 3.688 124.351 120.570 0.156 0.000 2.307 145 I HA 0.308 4.479 4.170 0.000 0.000 0.287 145 I C 0.559 176.847 176.117 0.286 0.000 1.054 145 I CA -0.812 60.627 61.300 0.232 0.000 1.218 145 I CB 0.918 39.077 38.000 0.265 0.000 1.398 145 I HN 0.498 nan 8.210 nan 0.000 0.475 146 E N 7.304 127.629 120.200 0.207 0.000 2.418 146 E HA 0.047 4.397 4.350 0.000 0.000 0.261 146 E C -1.566 175.111 176.600 0.128 0.000 1.070 146 E CA -1.494 55.027 56.400 0.201 0.000 0.931 146 E CB 0.509 30.279 29.700 0.116 0.000 0.954 146 E HN 0.309 nan 8.360 nan 0.000 0.439 147 P HA -0.188 nan 4.420 nan 0.000 0.216 147 P C 0.747 178.003 177.300 -0.074 0.000 1.153 147 P CA 1.460 64.487 63.100 -0.121 0.000 0.858 147 P CB 0.307 31.903 31.700 -0.173 0.000 0.789 148 E N -1.276 118.906 120.200 -0.029 0.000 2.118 148 E HA -0.131 4.219 4.350 0.000 0.000 0.195 148 E C 1.923 178.517 176.600 -0.011 0.000 0.992 148 E CA 1.649 58.035 56.400 -0.023 0.000 0.804 148 E CB -1.313 28.385 29.700 -0.003 0.000 0.741 148 E HN 0.278 nan 8.360 nan 0.000 0.458 149 T N -0.005 114.563 114.554 0.023 0.000 2.812 149 T HA -0.077 4.273 4.350 0.000 0.000 0.264 149 T C 2.031 176.744 174.700 0.022 0.000 1.042 149 T CA 0.998 63.129 62.100 0.051 0.000 1.140 149 T CB -0.265 68.666 68.868 0.106 0.000 0.870 149 T HN -0.024 nan 8.240 nan 0.000 0.445 150 V N 1.695 121.604 119.914 -0.007 0.000 2.332 150 V HA -0.232 3.888 4.120 0.000 0.000 0.248 150 V C 2.534 178.490 176.094 -0.230 0.000 1.055 150 V CA 1.990 64.232 62.300 -0.096 0.000 1.038 150 V CB -0.650 31.111 31.823 -0.104 0.000 0.651 150 V HN 0.556 nan 8.190 nan 0.000 0.450 151 E N 0.149 120.238 120.200 -0.184 0.000 2.038 151 E HA -0.246 4.104 4.350 0.000 0.000 0.195 151 E C 2.211 178.728 176.600 -0.138 0.000 1.000 151 E CA 1.995 58.280 56.400 -0.192 0.000 0.803 151 E CB -0.214 29.412 29.700 -0.123 0.000 0.750 151 E HN 0.600 nan 8.360 nan 0.000 0.448 152 I N 0.753 121.284 120.570 -0.065 0.000 2.163 152 I HA -0.319 3.851 4.170 0.000 0.000 0.243 152 I C 2.437 178.559 176.117 0.009 0.000 1.085 152 I CA 1.072 62.364 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 0.234 nan 8.210 nan 0.000 0.408 153 L N 0.211 121.437 121.223 0.005 0.000 2.156 153 L HA -0.155 4.185 4.340 0.000 0.000 0.208 153 L C 2.744 179.638 176.870 0.040 0.000 1.095 153 L CA 1.396 56.267 54.840 0.052 0.000 0.770 153 L CB -0.620 41.464 42.059 0.042 0.000 0.914 153 L HN 0.355 nan 8.230 nan 0.000 0.439 154 S N -0.679 114.933 115.700 -0.146 0.000 2.442 154 S HA -0.231 4.239 4.470 0.000 0.000 0.236 154 S C 1.766 176.360 174.600 -0.010 0.000 1.007 154 S CA 0.891 58.968 58.200 -0.205 0.000 0.965 154 S CB -0.326 62.401 63.200 -0.788 0.000 0.773 154 S HN 0.514 nan 8.310 nan 0.000 0.504 155 Q N 0.111 119.905 119.800 -0.009 0.000 2.435 155 Q HA 0.075 4.415 4.340 0.000 0.000 0.207 155 Q C 0.517 176.546 176.000 0.047 0.000 0.956 155 Q CA 0.366 56.175 55.803 0.010 0.000 0.917 155 Q CB -0.110 28.623 28.738 -0.007 0.000 0.997 155 Q HN 0.677 nan 8.270 nan 0.000 0.497 156 H N 1.995 121.080 119.070 0.026 0.000 2.886 156 H HA 0.005 4.561 4.556 -0.000 0.000 0.329 156 H C -1.603 173.732 175.328 0.011 0.000 1.044 156 H CA -1.528 54.547 56.048 0.045 0.000 1.456 156 H CB 1.293 31.116 29.762 0.101 0.000 1.464 156 H HN 0.001 nan 8.280 nan 0.000 0.573 157 P HA -0.157 nan 4.420 nan 0.000 0.219 157 P C 0.358 177.530 177.300 -0.213 0.000 1.146 157 P CA 1.372 64.309 63.100 -0.272 0.000 0.808 157 P CB 0.051 31.421 31.700 -0.550 0.000 0.779 158 Y N -1.030 119.500 120.300 0.384 0.000 2.449 158 Y HA 0.287 4.837 4.550 0.000 0.000 0.254 158 Y C 1.467 177.483 175.900 0.194 0.000 1.140 158 Y CA -0.377 57.881 58.100 0.263 0.000 1.272 158 Y CB -0.122 38.484 38.460 0.244 0.000 1.114 158 Y HN -0.173 nan 8.280 nan 0.000 0.525 159 I N 1.638 122.412 120.570 0.340 0.000 2.297 159 I HA 0.119 4.289 4.170 0.000 0.000 0.291 159 I C 0.753 177.041 176.117 0.285 0.000 1.033 159 I CA -0.322 61.117 61.300 0.232 0.000 1.253 159 I CB 1.079 39.189 38.000 0.184 0.000 1.396 159 I HN -0.036 nan 8.210 nan 0.000 0.476 160 V N 2.798 122.793 119.914 0.136 0.000 3.502 160 V HA 0.709 4.829 4.120 0.000 0.000 0.288 160 V C 0.391 176.175 176.094 -0.518 0.000 1.461 160 V CA 0.238 62.544 62.300 0.010 0.000 1.029 160 V CB 0.307 32.164 31.823 0.057 0.000 0.843 160 V HN 0.674 nan 8.190 nan 0.000 0.438 161 A N 0.454 122.828 122.820 -0.743 0.000 2.586 161 A HA 0.845 5.165 4.320 0.000 0.000 0.290 161 A C -2.115 175.097 177.584 -0.621 0.000 1.086 161 A CA -0.464 50.964 52.037 -1.015 0.000 0.665 161 A CB 1.948 20.737 19.000 -0.352 0.000 1.279 161 A HN 0.899 nan 8.150 nan 0.000 0.423 162 L N 0.359 121.335 121.223 -0.411 0.000 2.409 162 L HA 0.622 4.962 4.340 0.000 0.000 0.272 162 L C -0.301 176.624 176.870 0.091 0.000 0.980 162 L CA -0.293 54.553 54.840 0.010 0.000 0.826 162 L CB 1.700 43.897 42.059 0.230 0.000 1.268 162 L HN 0.697 nan 8.230 nan 0.000 0.407 163 K N 3.370 123.865 120.400 0.159 0.000 2.273 163 K HA 0.217 4.537 4.320 0.000 0.000 0.287 163 K C -0.943 175.787 176.600 0.216 0.000 1.089 163 K CA -0.265 56.117 56.287 0.159 0.000 0.909 163 K CB 0.356 32.853 32.500 -0.006 0.000 1.123 163 K HN 0.670 nan 8.250 nan 0.000 0.473 164 D N 4.053 124.547 120.400 0.156 0.000 2.473 164 D HA 0.210 4.850 4.640 0.000 0.000 0.226 164 D C -0.270 176.065 176.300 0.058 0.000 1.089 164 D CA -0.490 53.613 54.000 0.172 0.000 0.883 164 D CB 1.245 42.224 40.800 0.298 0.000 1.029 164 D HN 0.494 nan 8.370 nan 0.000 0.517 165 A N 3.043 125.911 122.820 0.081 0.000 2.577 165 A HA 0.142 4.462 4.320 0.000 0.000 0.280 165 A C 1.662 179.220 177.584 -0.043 0.000 1.331 165 A CA 0.211 52.267 52.037 0.033 0.000 0.935 165 A CB -0.504 18.575 19.000 0.131 0.000 1.082 165 A HN 0.574 nan 8.150 nan 0.000 0.525 166 T N -2.761 111.729 114.554 -0.106 0.000 2.951 166 T HA -0.107 4.243 4.350 0.000 0.000 0.268 166 T C 1.036 175.650 174.700 -0.144 0.000 1.073 166 T CA 0.906 62.890 62.100 -0.193 0.000 1.134 166 T CB -0.473 68.146 68.868 -0.415 0.000 0.884 166 T HN 0.481 nan 8.240 nan 0.000 0.479 167 N N 1.717 120.327 118.700 -0.150 0.000 2.721 167 N HA -0.163 4.577 4.740 0.000 0.000 0.249 167 N C -1.256 174.122 175.510 -0.220 0.000 1.072 167 N CA 1.033 53.972 53.050 -0.186 0.000 0.710 167 N CB -1.581 36.873 38.487 -0.055 0.000 0.993 167 N HN 0.731 nan 8.380 nan 0.000 0.547 168 D N -0.685 119.557 120.400 -0.263 0.000 2.469 168 D HA 0.237 4.877 4.640 0.000 0.000 0.251 168 D C 0.481 176.712 176.300 -0.116 0.000 1.173 168 D CA -0.535 53.403 54.000 -0.103 0.000 0.882 168 D CB -0.178 40.602 40.800 -0.033 0.000 1.129 168 D HN 0.106 nan 8.370 nan 0.000 0.549 169 F N 1.275 121.293 119.950 0.114 0.000 2.615 169 F HA -0.034 4.493 4.527 0.000 0.000 0.297 169 F C 2.419 178.259 175.800 0.067 0.000 1.124 169 F CA 0.306 58.355 58.000 0.081 0.000 1.451 169 F CB 0.279 39.301 39.000 0.037 0.000 1.103 169 F HN 0.374 nan 8.300 nan 0.000 0.569 170 E N -0.186 120.137 120.200 0.205 0.000 2.072 170 E HA -0.264 4.086 4.350 0.000 0.000 0.191 170 E C 2.109 178.786 176.600 0.128 0.000 0.985 170 E CA 1.349 57.832 56.400 0.139 0.000 0.801 170 E CB -0.887 28.883 29.700 0.116 0.000 0.750 170 E HN 0.636 nan 8.360 nan 0.000 0.452 171 Y N 0.628 120.941 120.300 0.023 0.000 2.128 171 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 171 Y C 2.219 178.125 175.900 0.010 0.000 1.154 171 Y CA 2.145 60.252 58.100 0.011 0.000 1.149 171 Y CB -0.629 37.831 38.460 0.000 0.000 0.976 171 Y HN 0.312 nan 8.280 nan 0.000 0.505 172 L N 0.829 122.108 121.223 0.093 0.000 2.013 172 L HA -0.219 4.121 4.340 0.000 0.000 0.212 172 L C 2.126 178.953 176.870 -0.072 0.000 1.073 172 L CA 2.091 56.922 54.840 -0.015 0.000 0.753 172 L CB -0.893 41.168 42.059 0.004 0.000 0.890 172 L HN 0.230 nan 8.230 nan 0.000 0.432 173 E N -0.222 119.970 120.200 -0.015 0.000 2.106 173 E HA -0.177 4.173 4.350 0.000 0.000 0.192 173 E C 2.120 178.677 176.600 -0.070 0.000 0.984 173 E CA 1.039 57.422 56.400 -0.028 0.000 0.806 173 E CB -0.243 29.462 29.700 0.009 0.000 0.750 173 E HN 0.586 nan 8.360 nan 0.000 0.458 174 E N 0.497 120.637 120.200 -0.099 0.000 2.106 174 E HA -0.090 4.260 4.350 0.000 0.000 0.192 174 E C 2.324 178.812 176.600 -0.187 0.000 0.984 174 E CA 0.484 56.809 56.400 -0.125 0.000 0.806 174 E CB -0.181 29.448 29.700 -0.118 0.000 0.750 174 E HN 0.099 nan 8.360 nan 0.000 0.458 175 V N 1.472 121.213 119.914 -0.288 0.000 2.307 175 V HA -0.222 3.898 4.120 0.000 0.000 0.245 175 V C 2.284 178.285 176.094 -0.155 0.000 1.045 175 V CA 1.631 63.766 62.300 -0.275 0.000 1.024 175 V CB -0.359 31.248 31.823 -0.360 0.000 0.651 175 V HN 0.188 nan 8.190 nan 0.000 0.449 176 K N 0.104 120.435 120.400 -0.116 0.000 2.103 176 K HA -0.195 4.125 4.320 0.000 0.000 0.207 176 K C 2.120 178.682 176.600 -0.064 0.000 1.048 176 K CA 1.446 57.691 56.287 -0.070 0.000 0.930 176 K CB -0.201 32.264 32.500 -0.059 0.000 0.716 176 K HN 0.407 nan 8.250 nan 0.000 0.444 177 K N 0.149 120.506 120.400 -0.071 0.000 2.362 177 K HA -0.070 4.250 4.320 0.000 0.000 0.200 177 K C 1.664 178.225 176.600 -0.066 0.000 1.046 177 K CA 0.816 57.068 56.287 -0.058 0.000 0.952 177 K CB 0.134 32.602 32.500 -0.052 0.000 0.753 177 K HN 0.091 nan 8.250 nan 0.000 0.466 178 R N 0.259 120.704 120.500 -0.091 0.000 2.365 178 R HA 0.155 4.495 4.340 0.000 0.000 0.223 178 R C 0.227 176.450 176.300 -0.129 0.000 0.899 178 R CA -0.062 55.976 56.100 -0.103 0.000 1.059 178 R CB 0.310 30.538 30.300 -0.120 0.000 1.086 178 R HN 0.108 nan 8.270 nan 0.000 0.522 179 I N -3.570 116.925 120.570 -0.125 0.000 2.957 179 I HA 0.418 4.588 4.170 0.000 0.000 0.310 179 I C -0.781 175.310 176.117 -0.043 0.000 1.063 179 I CA -1.133 60.084 61.300 -0.138 0.000 1.033 179 I CB 1.389 39.254 38.000 -0.226 0.000 1.230 179 I HN -0.309 nan 8.210 nan 0.000 0.447 180 D N 2.057 122.455 120.400 -0.003 0.000 2.396 180 D HA 0.152 4.792 4.640 0.000 0.000 0.225 180 D C 0.959 177.324 176.300 0.108 0.000 1.121 180 D CA -0.054 53.969 54.000 0.038 0.000 0.853 180 D CB 1.492 42.309 40.800 0.028 0.000 1.043 180 D HN 0.781 nan 8.370 nan 0.000 0.500 181 T N 3.148 117.757 114.554 0.091 0.000 2.822 181 T HA -0.167 4.183 4.350 0.000 0.000 0.270 181 T C 1.356 176.176 174.700 0.200 0.000 1.064 181 T CA 1.339 63.514 62.100 0.125 0.000 1.131 181 T CB -0.017 68.895 68.868 0.072 0.000 0.858 181 T HN 0.355 nan 8.240 nan 0.000 0.483 182 N N 0.868 119.632 118.700 0.106 0.000 2.309 182 N HA -0.024 4.716 4.740 0.000 0.000 0.182 182 N C 1.849 177.328 175.510 -0.053 0.000 1.018 182 N CA 1.523 54.581 53.050 0.012 0.000 0.876 182 N CB -0.118 38.356 38.487 -0.021 0.000 0.972 182 N HN 0.655 nan 8.380 nan 0.000 0.434 183 S N -1.802 113.956 115.700 0.097 0.000 2.632 183 S HA 0.242 4.712 4.470 0.000 0.000 0.237 183 S C -0.032 174.726 174.600 0.262 0.000 1.037 183 S CA -0.635 57.628 58.200 0.105 0.000 1.009 183 S CB 0.134 63.377 63.200 0.073 0.000 0.974 183 S HN 0.126 nan 8.310 nan 0.000 0.544 184 F N 2.512 122.548 119.950 0.142 0.000 2.553 184 F HA 0.743 5.271 4.527 0.001 0.000 0.335 184 F C -0.282 175.472 175.800 -0.077 0.000 1.148 184 F CA -1.019 57.008 58.000 0.045 0.000 0.963 184 F CB 1.301 40.301 39.000 -0.001 0.000 1.217 184 F HN 0.229 nan 8.300 nan 0.000 0.441 185 A N 6.468 128.894 122.820 -0.656 0.000 2.316 185 A HA 0.756 5.076 4.320 0.000 0.000 0.284 185 A C -1.261 175.789 177.584 -0.891 0.000 1.115 185 A CA -0.552 50.901 52.037 -0.973 0.000 0.812 185 A CB 0.654 18.817 19.000 -1.395 0.000 1.064 185 A HN 0.784 nan 8.150 nan 0.000 0.489 186 L N 2.272 123.079 121.223 -0.694 0.000 2.319 186 L HA 0.415 4.755 4.340 0.000 0.000 0.281 186 L C -1.454 175.215 176.870 -0.335 0.000 1.005 186 L CA -0.247 54.402 54.840 -0.317 0.000 0.828 186 L CB 0.961 43.033 42.059 0.022 0.000 1.227 186 L HN 0.738 nan 8.230 nan 0.000 0.415 187 Y N 1.088 121.392 120.300 0.007 0.000 2.352 187 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 187 Y C 0.748 176.513 175.900 -0.224 0.000 0.992 187 Y CA -0.585 57.478 58.100 -0.061 0.000 1.100 187 Y CB 2.188 40.592 38.460 -0.094 0.000 1.192 187 Y HN 0.534 nan 8.280 nan 0.000 0.458 188 S N 1.592 117.037 115.700 -0.425 0.000 2.560 188 S HA 0.217 4.687 4.470 0.000 0.000 0.284 188 S C 1.009 175.480 174.600 -0.214 0.000 1.327 188 S CA 0.118 57.866 58.200 -0.753 0.000 1.055 188 S CB 0.313 62.972 63.200 -0.901 0.000 0.868 188 S HN 0.990 nan 8.310 nan 0.000 0.506 189 G N 3.160 111.871 108.800 -0.148 0.000 3.502 189 G HA2 0.170 4.130 3.960 0.000 0.000 0.267 189 G HA3 0.170 4.130 3.960 0.000 0.000 0.267 189 G C -0.009 174.888 174.900 -0.005 0.000 1.090 189 G CA -0.358 44.726 45.100 -0.027 0.000 0.795 189 G HN 0.644 nan 8.290 nan 0.000 0.535 190 N N 0.757 119.435 118.700 -0.038 0.000 2.549 190 N HA 0.143 4.883 4.740 0.000 0.000 0.281 190 N C -0.003 175.547 175.510 0.067 0.000 1.084 190 N CA -0.467 52.592 53.050 0.014 0.000 0.862 190 N CB 1.686 40.175 38.487 0.004 0.000 1.333 190 N HN -0.171 nan 8.380 nan 0.000 0.523 191 D N 1.390 121.863 120.400 0.121 0.000 2.203 191 D HA -0.178 4.463 4.640 0.000 0.000 0.199 191 D C 0.537 177.039 176.300 0.337 0.000 0.997 191 D CA 1.333 55.496 54.000 0.271 0.000 0.863 191 D CB 0.355 41.200 40.800 0.076 0.000 0.928 191 D HN 0.593 nan 8.370 nan 0.000 0.458 192 D N 0.327 120.861 120.400 0.224 0.000 2.263 192 D HA -0.119 4.521 4.640 0.000 0.000 0.208 192 D C 1.398 177.760 176.300 0.103 0.000 0.971 192 D CA 0.764 54.919 54.000 0.258 0.000 0.867 192 D CB -0.277 40.630 40.800 0.179 0.000 0.929 192 D HN 0.405 nan 8.370 nan 0.000 0.492 193 N N -0.344 118.396 118.700 0.067 0.000 2.203 193 N HA -0.064 4.676 4.740 0.000 0.000 0.207 193 N C 1.483 176.969 175.510 -0.039 0.000 1.130 193 N CA 0.212 53.306 53.050 0.073 0.000 0.861 193 N CB -0.259 38.398 38.487 0.283 0.000 1.005 193 N HN 0.113 nan 8.380 nan 0.000 0.507 194 V N -2.334 117.439 119.914 -0.235 0.000 2.490 194 V HA -0.139 3.981 4.120 0.000 0.000 0.250 194 V C 1.923 177.591 176.094 -0.711 0.000 1.061 194 V CA 1.167 63.113 62.300 -0.589 0.000 1.064 194 V CB -0.986 30.401 31.823 -0.726 0.000 0.670 194 V HN 0.094 nan 8.190 nan 0.000 0.461 195 V N 0.739 120.336 119.914 -0.527 0.000 2.255 195 V HA -0.303 3.817 4.120 0.000 0.000 0.247 195 V C 2.754 178.731 176.094 -0.194 0.000 1.051 195 V CA 2.709 64.811 62.300 -0.330 0.000 1.018 195 V CB -0.754 30.848 31.823 -0.368 0.000 0.641 195 V HN 0.711 nan 8.190 nan 0.000 0.445 196 E N -1.180 118.898 120.200 -0.202 0.000 2.106 196 E HA -0.244 4.106 4.350 0.000 0.000 0.192 196 E C 2.177 178.750 176.600 -0.044 0.000 0.984 196 E CA 1.309 57.576 56.400 -0.223 0.000 0.806 196 E CB -0.210 29.196 29.700 -0.490 0.000 0.750 196 E HN 0.681 nan 8.360 nan 0.000 0.458 197 Y N -0.324 119.997 120.300 0.035 0.000 2.181 197 Y HA -0.287 4.263 4.550 0.000 0.000 0.288 197 Y C 1.830 177.849 175.900 0.199 0.000 1.146 197 Y CA 1.837 60.054 58.100 0.195 0.000 1.164 197 Y CB -0.099 38.422 38.460 0.102 0.000 0.982 197 Y HN 0.190 nan 8.280 nan 0.000 0.515 198 Y N -0.094 120.341 120.300 0.224 0.000 2.200 198 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 198 Y C 2.471 178.380 175.900 0.015 0.000 1.137 198 Y CA 1.094 59.273 58.100 0.132 0.000 1.163 198 Y CB -1.283 37.234 38.460 0.096 0.000 0.988 198 Y HN 0.227 nan 8.280 nan 0.000 0.518 199 Q N 0.014 119.888 119.800 0.123 0.000 2.135 199 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 199 Q C 1.762 177.754 176.000 -0.014 0.000 0.981 199 Q CA 1.488 57.301 55.803 0.017 0.000 0.856 199 Q CB -0.208 28.501 28.738 -0.048 0.000 0.902 199 Q HN 0.423 nan 8.270 nan 0.000 0.425 200 R N -0.921 119.559 120.500 -0.033 0.000 2.335 200 R HA 0.103 4.443 4.340 0.000 0.000 0.223 200 R C 0.551 176.810 176.300 -0.068 0.000 0.940 200 R CA 0.498 56.559 56.100 -0.066 0.000 1.086 200 R CB 0.591 30.841 30.300 -0.083 0.000 1.073 200 R HN 0.340 nan 8.270 nan 0.000 0.504 201 G N 0.182 108.972 108.800 -0.017 0.000 2.131 201 G HA2 -0.204 3.756 3.960 0.000 0.000 0.201 201 G HA3 -0.204 3.756 3.960 0.000 0.000 0.201 201 G C 0.327 175.233 174.900 0.009 0.000 1.000 201 G CA -0.402 44.697 45.100 -0.003 0.000 0.680 201 G HN 0.494 nan 8.290 nan 0.000 0.514 202 G N -0.994 107.846 108.800 0.066 0.000 2.569 202 G HA2 0.464 4.424 3.960 0.000 0.000 0.249 202 G HA3 0.464 4.424 3.960 0.000 0.000 0.249 202 G C 0.640 175.681 174.900 0.235 0.000 1.216 202 G CA 0.047 45.276 45.100 0.215 0.000 0.845 202 G HN 0.246 nan 8.290 nan 0.000 0.568 203 Q N -0.345 119.484 119.800 0.048 0.000 2.392 203 Q HA 0.360 4.700 4.340 0.000 0.000 0.203 203 Q C 1.214 177.202 176.000 -0.020 0.000 0.917 203 Q CA 0.985 56.735 55.803 -0.088 0.000 0.939 203 Q CB 0.797 29.197 28.738 -0.565 0.000 1.063 203 Q HN 0.946 nan 8.270 nan 0.000 0.516 204 G N -1.626 107.303 108.800 0.215 0.000 2.398 204 G HA2 0.282 4.242 3.960 0.000 0.000 0.251 204 G HA3 0.282 4.242 3.960 0.000 0.000 0.251 204 G C -1.964 173.197 174.900 0.435 0.000 1.277 204 G CA -0.169 45.029 45.100 0.163 0.000 0.927 204 G HN 0.114 nan 8.290 nan 0.000 0.477 205 V N -0.158 119.944 119.914 0.312 0.000 3.048 205 V HA 0.739 4.859 4.120 0.000 0.000 0.303 205 V C -1.305 174.881 176.094 0.153 0.000 1.214 205 V CA -0.873 61.562 62.300 0.225 0.000 0.984 205 V CB 1.890 33.876 31.823 0.270 0.000 1.054 205 V HN 0.819 nan 8.190 nan 0.000 0.430 206 I N 4.866 125.476 120.570 0.066 0.000 2.354 206 I HA 0.493 4.663 4.170 0.000 0.000 0.286 206 I C -0.038 176.075 176.117 -0.008 0.000 1.007 206 I CA -0.054 61.228 61.300 -0.030 0.000 1.167 206 I CB 1.681 39.610 38.000 -0.118 0.000 1.320 206 I HN 0.616 nan 8.210 nan 0.000 0.458 207 S N 4.472 120.179 115.700 0.012 0.000 2.472 207 S HA 0.449 4.919 4.470 0.000 0.000 0.303 207 S C 0.729 175.299 174.600 -0.049 0.000 1.099 207 S CA -0.640 57.581 58.200 0.035 0.000 1.077 207 S CB 1.874 65.169 63.200 0.160 0.000 1.031 207 S HN 0.355 nan 8.310 nan 0.000 0.487 208 V N 5.084 124.954 119.914 -0.074 0.000 2.302 208 V HA 0.002 4.122 4.120 0.000 0.000 0.243 208 V C 2.155 178.178 176.094 -0.119 0.000 1.036 208 V CA 1.244 63.497 62.300 -0.077 0.000 1.020 208 V CB -0.568 31.220 31.823 -0.059 0.000 0.657 208 V HN 0.886 nan 8.190 nan 0.000 0.453 209 I N 1.050 121.477 120.570 -0.237 0.000 2.614 209 I HA -0.091 4.079 4.170 0.000 0.000 0.258 209 I C 2.254 178.232 176.117 -0.232 0.000 1.189 209 I CA 1.314 62.440 61.300 -0.291 0.000 1.462 209 I CB -0.485 37.226 38.000 -0.481 0.000 1.092 209 I HN 0.188 nan 8.210 nan 0.000 0.442 210 A N -0.258 122.429 122.820 -0.222 0.000 2.225 210 A HA -0.189 4.131 4.320 0.000 0.000 0.215 210 A C 1.926 179.539 177.584 0.048 0.000 1.164 210 A CA 1.586 53.600 52.037 -0.038 0.000 0.710 210 A CB -1.148 17.885 19.000 0.056 0.000 0.780 210 A HN 0.571 nan 8.150 nan 0.000 0.473 211 N N -0.538 118.197 118.700 0.058 0.000 2.289 211 N HA -0.108 4.632 4.740 0.000 0.000 0.184 211 N C 1.386 177.132 175.510 0.393 0.000 1.016 211 N CA 1.881 55.056 53.050 0.209 0.000 0.872 211 N CB 0.008 38.600 38.487 0.175 0.000 0.973 211 N HN 0.551 nan 8.380 nan 0.000 0.433 212 V N -2.183 117.888 119.914 0.262 0.000 3.539 212 V HA 0.309 4.429 4.120 0.000 0.000 0.262 212 V C 0.618 176.984 176.094 0.453 0.000 1.381 212 V CA -0.069 62.431 62.300 0.333 0.000 1.060 212 V CB -0.199 31.667 31.823 0.073 0.000 0.842 212 V HN 0.223 nan 8.190 nan 0.000 0.445 213 I N -1.938 118.797 120.570 0.275 0.000 2.976 213 I HA 0.540 4.710 4.170 0.000 0.000 0.328 213 I C -1.483 174.751 176.117 0.196 0.000 1.396 213 I CA -1.886 59.575 61.300 0.269 0.000 0.869 213 I CB 1.171 39.277 38.000 0.175 0.000 2.156 213 I HN -0.059 nan 8.210 nan 0.000 0.595 214 P HA -0.215 nan 4.420 nan 0.000 0.215 214 P C 1.495 178.856 177.300 0.103 0.000 1.153 214 P CA 1.479 64.625 63.100 0.077 0.000 0.853 214 P CB 0.308 31.954 31.700 -0.090 0.000 0.788 215 K N 0.289 120.727 120.400 0.063 0.000 2.026 215 K HA -0.173 4.147 4.320 0.000 0.000 0.208 215 K C 2.061 178.754 176.600 0.155 0.000 1.048 215 K CA 1.604 57.935 56.287 0.073 0.000 0.929 215 K CB -0.164 32.364 32.500 0.047 0.000 0.713 215 K HN -0.056 nan 8.250 nan 0.000 0.439 216 E N -0.240 120.097 120.200 0.228 0.000 2.106 216 E HA -0.145 4.205 4.350 0.000 0.000 0.192 216 E C 1.640 178.446 176.600 0.344 0.000 0.984 216 E CA 1.035 57.611 56.400 0.292 0.000 0.806 216 E CB -0.163 29.793 29.700 0.427 0.000 0.750 216 E HN 0.231 nan 8.360 nan 0.000 0.458 217 F N 1.089 121.129 119.950 0.150 0.000 2.206 217 F HA -0.099 4.428 4.527 0.000 0.000 0.298 217 F C 2.361 178.280 175.800 0.199 0.000 1.090 217 F CA 1.190 59.292 58.000 0.169 0.000 1.323 217 F CB -0.155 38.921 39.000 0.126 0.000 1.028 217 F HN -0.037 nan 8.300 nan 0.000 0.492 218 Q N 0.628 120.560 119.800 0.220 0.000 2.119 218 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 218 Q C 2.112 178.194 176.000 0.137 0.000 0.972 218 Q CA 1.771 57.655 55.803 0.135 0.000 0.847 218 Q CB -0.628 28.167 28.738 0.095 0.000 0.903 218 Q HN 0.337 nan 8.270 nan 0.000 0.433 219 A N 0.255 123.158 122.820 0.138 0.000 1.978 219 A HA -0.140 4.180 4.320 0.000 0.000 0.220 219 A C 2.093 179.746 177.584 0.115 0.000 1.170 219 A CA 1.346 53.454 52.037 0.117 0.000 0.636 219 A CB -0.728 18.345 19.000 0.120 0.000 0.810 219 A HN 0.471 nan 8.150 nan 0.000 0.448 220 L N -2.318 118.989 121.223 0.140 0.000 2.017 220 L HA -0.217 4.123 4.340 0.000 0.000 0.208 220 L C 2.590 179.541 176.870 0.135 0.000 1.073 220 L CA 2.044 56.976 54.840 0.154 0.000 0.745 220 L CB -0.650 41.508 42.059 0.165 0.000 0.894 220 L HN 0.614 nan 8.230 nan 0.000 0.432 221 Y N 0.900 121.184 120.300 -0.026 0.000 2.181 221 Y HA -0.296 4.254 4.550 0.000 0.000 0.288 221 Y C 2.372 178.176 175.900 -0.159 0.000 1.146 221 Y CA 1.825 59.768 58.100 -0.262 0.000 1.164 221 Y CB -0.070 38.157 38.460 -0.389 0.000 0.982 221 Y HN 0.223 nan 8.280 nan 0.000 0.515 222 D N 0.023 120.424 120.400 0.001 0.000 2.144 222 D HA -0.147 4.493 4.640 0.000 0.000 0.200 222 D C 2.240 178.485 176.300 -0.092 0.000 0.978 222 D CA 1.256 55.229 54.000 -0.045 0.000 0.833 222 D CB -0.452 40.377 40.800 0.050 0.000 0.961 222 D HN 0.500 nan 8.370 nan 0.000 0.470 223 A N 1.363 124.157 122.820 -0.044 0.000 1.858 223 A HA -0.258 4.062 4.320 0.000 0.000 0.216 223 A C 2.175 179.718 177.584 -0.069 0.000 1.190 223 A CA 2.401 54.422 52.037 -0.028 0.000 0.617 223 A CB -0.753 18.261 19.000 0.024 0.000 0.827 223 A HN 0.290 nan 8.150 nan 0.000 0.443 224 Q N -0.879 118.861 119.800 -0.099 0.000 2.167 224 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 224 Q C 1.801 177.684 176.000 -0.196 0.000 0.970 224 Q CA 1.783 57.519 55.803 -0.112 0.000 0.855 224 Q CB -0.495 28.215 28.738 -0.048 0.000 0.911 224 Q HN 0.553 nan 8.270 nan 0.000 0.438 225 Q N 0.671 120.266 119.800 -0.342 0.000 2.170 225 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 225 Q C 2.097 178.001 176.000 -0.160 0.000 0.976 225 Q CA 1.791 57.403 55.803 -0.318 0.000 0.858 225 Q CB -0.299 28.185 28.738 -0.424 0.000 0.907 225 Q HN 0.715 nan 8.270 nan 0.000 0.433 226 S N -1.600 114.027 115.700 -0.121 0.000 2.603 226 S HA 0.173 4.644 4.470 0.000 0.000 0.220 226 S C 1.311 175.879 174.600 -0.052 0.000 0.967 226 S CA 0.770 58.930 58.200 -0.068 0.000 0.920 226 S CB 0.347 63.519 63.200 -0.047 0.000 0.773 226 S HN 0.448 nan 8.310 nan 0.000 0.529 227 G N 0.414 109.178 108.800 -0.060 0.000 2.179 227 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 227 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 227 G C -0.132 174.752 174.900 -0.028 0.000 0.990 227 G CA -0.054 45.021 45.100 -0.042 0.000 0.646 227 G HN 0.499 nan 8.290 nan 0.000 0.517 228 L N 1.210 122.418 121.223 -0.025 0.000 2.371 228 L HA 0.403 4.744 4.340 0.000 0.000 0.272 228 L C 0.435 177.306 176.870 0.001 0.000 1.124 228 L CA -0.790 54.046 54.840 -0.007 0.000 0.816 228 L CB 0.776 42.836 42.059 0.001 0.000 1.129 228 L HN 0.093 nan 8.230 nan 0.000 0.448 229 D N 2.969 123.374 120.400 0.009 0.000 2.390 229 D HA 0.117 4.757 4.640 0.000 0.000 0.249 229 D C 0.532 176.856 176.300 0.040 0.000 1.144 229 D CA 0.028 54.039 54.000 0.018 0.000 0.880 229 D CB 1.042 41.850 40.800 0.015 0.000 1.182 229 D HN 0.459 nan 8.370 nan 0.000 0.451 230 I N 0.187 120.791 120.570 0.056 0.000 4.009 230 I HA 0.137 4.307 4.170 0.000 0.000 0.331 230 I C 1.364 177.561 176.117 0.134 0.000 1.462 230 I CA -0.520 60.839 61.300 0.098 0.000 1.117 230 I CB 0.234 38.306 38.000 0.120 0.000 1.091 230 I HN 0.206 nan 8.210 nan 0.000 0.410 231 Q N 1.716 121.573 119.800 0.094 0.000 2.061 231 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 231 Q C 1.227 177.331 176.000 0.174 0.000 0.984 231 Q CA 2.240 58.113 55.803 0.116 0.000 0.846 231 Q CB -0.052 28.723 28.738 0.062 0.000 0.902 231 Q HN 0.567 nan 8.270 nan 0.000 0.421 232 D N 0.188 120.663 120.400 0.124 0.000 2.144 232 D HA -0.158 4.482 4.640 0.000 0.000 0.200 232 D C 1.773 178.154 176.300 0.135 0.000 0.978 232 D CA 0.936 55.004 54.000 0.114 0.000 0.833 232 D CB -0.169 40.676 40.800 0.075 0.000 0.961 232 D HN 0.242 nan 8.370 nan 0.000 0.470 233 Q N -0.739 119.149 119.800 0.147 0.000 2.124 233 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 233 Q C 1.954 178.086 176.000 0.219 0.000 0.977 233 Q CA 0.866 56.765 55.803 0.160 0.000 0.850 233 Q CB -0.174 28.655 28.738 0.152 0.000 0.901 233 Q HN 0.265 nan 8.270 nan 0.000 0.429 234 F N 0.720 120.740 119.950 0.117 0.000 2.234 234 F HA -0.158 4.369 4.527 0.000 0.000 0.299 234 F C 2.264 178.149 175.800 0.142 0.000 1.087 234 F CA 1.187 59.269 58.000 0.138 0.000 1.340 234 F CB -0.196 38.866 39.000 0.104 0.000 1.031 234 F HN -0.185 nan 8.300 nan 0.000 0.500 235 K N 0.861 121.334 120.400 0.123 0.000 2.032 235 K HA -0.173 4.147 4.320 0.000 0.000 0.218 235 K C -0.390 176.175 176.600 -0.059 0.000 1.054 235 K CA 2.037 58.352 56.287 0.048 0.000 0.941 235 K CB -2.038 30.520 32.500 0.096 0.000 0.720 235 K HN 0.410 nan 8.250 nan 0.000 0.449 236 P HA -0.053 nan 4.420 nan 0.000 0.218 236 P C 1.504 178.844 177.300 0.068 0.000 1.149 236 P CA 1.340 64.512 63.100 0.120 0.000 0.817 236 P CB -0.190 31.642 31.700 0.221 0.000 0.785 237 I N 0.070 120.565 120.570 -0.125 0.000 2.226 237 I HA -0.146 4.024 4.170 0.000 0.000 0.245 237 I C 2.719 178.503 176.117 -0.555 0.000 1.100 237 I CA 1.710 62.746 61.300 -0.439 0.000 1.374 237 I CB -1.337 36.451 38.000 -0.353 0.000 1.057 237 I HN -0.008 nan 8.210 nan 0.000 0.413 238 G N 0.343 108.640 108.800 -0.838 0.000 2.442 238 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 238 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 238 G C 1.652 176.463 174.900 -0.148 0.000 1.141 238 G CA 1.520 46.349 45.100 -0.451 0.000 0.763 238 G HN 0.293 nan 8.290 nan 0.000 0.554 239 T N 0.911 115.396 114.554 -0.115 0.000 2.746 239 T HA -0.107 4.243 4.350 0.000 0.000 0.267 239 T C 2.219 176.890 174.700 -0.049 0.000 1.039 239 T CA 1.150 63.228 62.100 -0.036 0.000 1.142 239 T CB -0.208 68.664 68.868 0.007 0.000 0.866 239 T HN 0.136 nan 8.240 nan 0.000 0.444 240 L N 0.970 122.130 121.223 -0.106 0.000 2.046 240 L HA 0.092 4.432 4.340 0.000 0.000 0.208 240 L C 2.103 178.904 176.870 -0.115 0.000 1.077 240 L CA 1.509 56.274 54.840 -0.125 0.000 0.747 240 L CB -0.749 41.135 42.059 -0.291 0.000 0.896 240 L HN 0.250 nan 8.230 nan 0.000 0.432 241 L N -1.358 119.783 121.223 -0.136 0.000 2.131 241 L HA -0.188 4.152 4.340 0.000 0.000 0.210 241 L C 2.458 179.314 176.870 -0.024 0.000 1.092 241 L CA 1.187 55.981 54.840 -0.077 0.000 0.759 241 L CB -0.616 41.422 42.059 -0.033 0.000 0.903 241 L HN 0.226 nan 8.230 nan 0.000 0.435 242 S N -0.051 115.642 115.700 -0.013 0.000 2.368 242 S HA -0.178 4.293 4.470 0.000 0.000 0.225 242 S C 2.209 176.809 174.600 -0.001 0.000 1.030 242 S CA 1.238 59.443 58.200 0.008 0.000 0.999 242 S CB -0.264 62.946 63.200 0.017 0.000 0.844 242 S HN 0.513 nan 8.310 nan 0.000 0.459 243 A N 1.046 123.860 122.820 -0.011 0.000 1.933 243 A HA -0.032 4.288 4.320 0.000 0.000 0.218 243 A C 2.068 179.642 177.584 -0.016 0.000 1.175 243 A CA 1.221 53.252 52.037 -0.010 0.000 0.628 243 A CB -0.640 18.355 19.000 -0.009 0.000 0.814 243 A HN 0.421 nan 8.150 nan 0.000 0.444 244 L N 0.772 121.979 121.223 -0.027 0.000 2.275 244 L HA -0.089 4.251 4.340 0.000 0.000 0.215 244 L C 2.486 179.348 176.870 -0.013 0.000 1.119 244 L CA 1.997 56.819 54.840 -0.030 0.000 0.790 244 L CB -0.308 41.722 42.059 -0.049 0.000 0.919 244 L HN 0.493 nan 8.230 nan 0.000 0.443 245 S N -2.393 113.304 115.700 -0.004 0.000 2.607 245 S HA -0.079 4.391 4.470 0.000 0.000 0.224 245 S C 1.926 176.530 174.600 0.007 0.000 0.969 245 S CA 0.664 58.867 58.200 0.006 0.000 0.927 245 S CB -0.743 62.465 63.200 0.015 0.000 0.772 245 S HN 0.258 nan 8.310 nan 0.000 0.533 246 V N 0.784 120.701 119.914 0.005 0.000 2.568 246 V HA -0.032 4.088 4.120 0.000 0.000 0.253 246 V C 0.499 176.600 176.094 0.011 0.000 1.072 246 V CA 2.217 64.522 62.300 0.008 0.000 1.084 246 V CB -0.343 31.484 31.823 0.006 0.000 0.676 246 V HN 0.674 nan 8.190 nan 0.000 0.469 247 D N -2.575 117.833 120.400 0.013 0.000 2.768 247 D HA 0.319 4.960 4.640 0.000 0.000 0.327 247 D C -0.809 175.499 176.300 0.014 0.000 1.302 247 D CA -0.598 53.410 54.000 0.015 0.000 0.897 247 D CB 1.436 42.250 40.800 0.023 0.000 1.420 247 D HN 0.046 nan 8.370 nan 0.000 0.494 248 I N 2.049 122.626 120.570 0.012 0.000 2.533 248 I HA 0.070 4.241 4.170 0.000 0.000 0.284 248 I C 1.296 177.422 176.117 0.016 0.000 1.109 248 I CA -0.106 61.200 61.300 0.009 0.000 1.412 248 I CB 0.163 38.163 38.000 0.001 0.000 1.396 248 I HN 0.187 nan 8.210 nan 0.000 0.543 249 N N 9.049 127.757 118.700 0.014 0.000 2.412 249 N HA 0.019 4.759 4.740 0.000 0.000 0.254 249 N C -1.812 173.711 175.510 0.022 0.000 1.232 249 N CA -0.896 52.165 53.050 0.017 0.000 0.880 249 N CB 0.982 39.477 38.487 0.013 0.000 1.076 249 N HN 0.383 nan 8.380 nan 0.000 0.458 250 P HA 0.164 nan 4.420 nan 0.000 0.254 250 P C 1.188 178.533 177.300 0.075 0.000 1.494 250 P CA -0.004 63.122 63.100 0.043 0.000 0.961 250 P CB 0.072 31.799 31.700 0.044 0.000 1.493 251 I N 1.189 121.804 120.570 0.074 0.000 2.127 251 I HA -0.166 4.004 4.170 0.000 0.000 0.241 251 I C -0.573 175.643 176.117 0.165 0.000 1.075 251 I CA 1.832 63.203 61.300 0.118 0.000 1.334 251 I CB -1.812 36.230 38.000 0.071 0.000 1.040 251 I HN 0.079 nan 8.210 nan 0.000 0.405 252 P HA -0.107 nan 4.420 nan 0.000 0.217 252 P C 1.843 179.117 177.300 -0.043 0.000 1.154 252 P CA 1.016 64.131 63.100 0.024 0.000 0.841 252 P CB 0.029 31.729 31.700 -0.000 0.000 0.788 253 I N 0.126 120.680 120.570 -0.027 0.000 2.335 253 I HA -0.215 3.955 4.170 0.000 0.000 0.251 253 I C 1.681 177.746 176.117 -0.087 0.000 1.129 253 I CA 1.725 62.990 61.300 -0.059 0.000 1.402 253 I CB -0.573 37.407 38.000 -0.034 0.000 1.069 253 I HN -0.192 nan 8.210 nan 0.000 0.424 254 K N 0.260 120.646 120.400 -0.022 0.000 2.365 254 K HA 0.003 4.323 4.320 0.000 0.000 0.199 254 K C 2.063 178.469 176.600 -0.324 0.000 1.045 254 K CA 0.931 57.214 56.287 -0.007 0.000 0.962 254 K CB -0.232 32.398 32.500 0.216 0.000 0.759 254 K HN 0.420 nan 8.250 nan 0.000 0.469 255 A N 1.341 123.735 122.820 -0.710 0.000 1.972 255 A HA -0.108 4.212 4.320 0.000 0.000 0.219 255 A C 2.009 179.255 177.584 -0.564 0.000 1.169 255 A CA 1.186 52.525 52.037 -1.164 0.000 0.635 255 A CB -0.342 18.143 19.000 -0.858 0.000 0.810 255 A HN 0.155 nan 8.150 nan 0.000 0.446 256 L N -0.742 120.265 121.223 -0.360 0.000 2.168 256 L HA -0.061 4.279 4.340 0.000 0.000 0.203 256 L C 2.938 179.657 176.870 -0.253 0.000 1.078 256 L CA 1.426 56.090 54.840 -0.294 0.000 0.780 256 L CB -0.939 40.949 42.059 -0.285 0.000 0.939 256 L HN 0.573 nan 8.230 nan 0.000 0.451 257 T N -2.290 112.146 114.554 -0.197 0.000 2.746 257 T HA -0.184 4.166 4.350 0.000 0.000 0.267 257 T C 2.086 176.696 174.700 -0.149 0.000 1.039 257 T CA 1.504 63.514 62.100 -0.150 0.000 1.142 257 T CB -0.635 68.130 68.868 -0.171 0.000 0.866 257 T HN 0.413 nan 8.240 nan 0.000 0.444 258 S N 0.721 116.338 115.700 -0.138 0.000 2.382 258 S HA -0.147 4.323 4.470 0.000 0.000 0.228 258 S C 1.946 176.469 174.600 -0.128 0.000 1.027 258 S CA 0.798 58.937 58.200 -0.103 0.000 0.991 258 S CB -1.125 62.060 63.200 -0.025 0.000 0.823 258 S HN 0.495 nan 8.310 nan 0.000 0.469 259 Y N 2.032 122.144 120.300 -0.313 0.000 2.274 259 Y HA 0.099 4.649 4.550 0.000 0.000 0.290 259 Y C 1.600 177.279 175.900 -0.367 0.000 1.145 259 Y CA 0.545 58.461 58.100 -0.308 0.000 1.203 259 Y CB -0.538 37.720 38.460 -0.336 0.000 0.984 259 Y HN 0.228 nan 8.280 nan 0.000 0.533 260 L N -0.359 120.580 121.223 -0.473 0.000 2.599 260 L HA 0.214 4.554 4.340 0.000 0.000 0.230 260 L C 1.785 178.034 176.870 -1.035 0.000 1.141 260 L CA 1.074 55.473 54.840 -0.735 0.000 0.877 260 L CB -0.539 41.088 42.059 -0.720 0.000 1.009 260 L HN 0.383 nan 8.230 nan 0.000 0.447 261 G N -1.678 106.677 108.800 -0.742 0.000 2.141 261 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 261 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 261 G C 0.049 174.612 174.900 -0.563 0.000 0.984 261 G CA -0.455 44.276 45.100 -0.615 0.000 0.660 261 G HN 0.125 nan 8.290 nan 0.000 0.525 262 F N 1.847 121.668 119.950 -0.214 0.000 2.309 262 F HA 0.591 5.118 4.527 0.000 0.000 0.366 262 F C 1.193 176.905 175.800 -0.147 0.000 1.104 262 F CA -0.412 57.463 58.000 -0.209 0.000 1.179 262 F CB 0.705 39.475 39.000 -0.384 0.000 1.437 262 F HN 0.914 nan 8.300 nan 0.000 0.528 263 G N 2.616 111.452 108.800 0.059 0.000 2.855 263 G HA2 -0.239 3.721 3.960 0.000 0.000 0.352 263 G HA3 -0.239 3.721 3.960 0.000 0.000 0.352 263 G C -0.445 174.486 174.900 0.052 0.000 1.415 263 G CA -1.076 44.056 45.100 0.054 0.000 0.871 263 G HN 0.509 nan 8.290 nan 0.000 0.543 264 N N -1.041 117.714 118.700 0.092 0.000 2.434 264 N HA 0.380 5.120 4.740 0.000 0.000 0.266 264 N C -0.042 175.582 175.510 0.190 0.000 1.223 264 N CA -0.460 52.656 53.050 0.110 0.000 0.972 264 N CB 0.366 38.910 38.487 0.095 0.000 1.207 264 N HN 0.538 nan 8.380 nan 0.000 0.525 265 Y N 1.088 121.400 120.300 0.021 0.000 2.568 265 Y HA 0.183 4.733 4.550 0.000 0.000 0.338 265 Y C -0.178 175.744 175.900 0.038 0.000 1.245 265 Y CA -0.447 57.664 58.100 0.019 0.000 1.667 265 Y CB -0.755 37.701 38.460 -0.007 0.000 1.568 265 Y HN 0.411 nan 8.280 nan 0.000 0.471 266 E N 5.319 125.605 120.200 0.142 0.000 2.275 266 E HA 0.440 4.790 4.350 0.000 0.000 0.270 266 E C -1.935 174.749 176.600 0.141 0.000 0.882 266 E CA -0.733 55.687 56.400 0.034 0.000 0.758 266 E CB 1.319 31.070 29.700 0.085 0.000 1.195 266 E HN 0.375 nan 8.360 nan 0.000 0.419 267 L N 3.192 124.415 121.223 -0.001 0.000 2.342 267 L HA 0.538 4.878 4.340 0.000 0.000 0.271 267 L C 0.115 176.949 176.870 -0.061 0.000 1.008 267 L CA -0.711 54.165 54.840 0.061 0.000 0.818 267 L CB 1.621 43.682 42.059 0.003 0.000 1.296 267 L HN 0.632 nan 8.230 nan 0.000 0.427 268 R N 1.634 122.100 120.500 -0.057 0.000 2.349 268 R HA 0.464 4.804 4.340 0.000 0.000 0.299 268 R C -0.493 175.757 176.300 -0.084 0.000 1.027 268 R CA -0.661 55.333 56.100 -0.176 0.000 0.958 268 R CB 0.866 31.021 30.300 -0.241 0.000 1.047 268 R HN 0.531 nan 8.270 nan 0.000 0.468 269 L N 6.465 127.629 121.223 -0.097 0.000 2.514 269 L HA 0.045 4.385 4.340 0.000 0.000 0.280 269 L C -0.998 175.843 176.870 -0.047 0.000 1.223 269 L CA -0.884 53.916 54.840 -0.067 0.000 0.864 269 L CB 0.600 42.617 42.059 -0.069 0.000 1.118 269 L HN 0.662 nan 8.230 nan 0.000 0.494 270 P HA 0.053 nan 4.420 nan 0.000 0.249 270 P C 0.271 177.549 177.300 -0.037 0.000 1.229 270 P CA 0.339 63.415 63.100 -0.040 0.000 0.788 270 P CB 0.357 32.034 31.700 -0.038 0.000 1.072 271 L N 0.757 121.963 121.223 -0.029 0.000 2.464 271 L HA 0.242 4.582 4.340 0.000 0.000 0.264 271 L C 0.758 177.601 176.870 -0.046 0.000 1.199 271 L CA -0.452 54.374 54.840 -0.024 0.000 0.818 271 L CB 0.743 42.804 42.059 0.003 0.000 1.102 271 L HN -0.159 nan 8.230 nan 0.000 0.473 272 V N -1.715 118.167 119.914 -0.054 0.000 3.078 272 V HA 0.606 4.726 4.120 0.000 0.000 0.311 272 V C -0.076 175.941 176.094 -0.129 0.000 1.138 272 V CA -0.898 61.346 62.300 -0.093 0.000 1.007 272 V CB 1.649 33.424 31.823 -0.080 0.000 1.045 272 V HN 0.826 nan 8.190 nan 0.000 0.432 273 S N 2.583 118.132 115.700 -0.253 0.000 2.593 273 S HA 0.567 5.037 4.470 0.000 0.000 0.269 273 S C 0.146 174.636 174.600 -0.183 0.000 1.334 273 S CA -0.632 57.294 58.200 -0.457 0.000 1.015 273 S CB 0.371 63.024 63.200 -0.911 0.000 0.912 273 S HN 0.824 nan 8.310 nan 0.000 0.541 274 L N 1.410 122.633 121.223 -0.000 0.000 2.482 274 L HA 0.168 4.508 4.340 0.000 0.000 0.273 274 L C 1.118 178.011 176.870 0.038 0.000 1.228 274 L CA -0.084 54.806 54.840 0.083 0.000 0.827 274 L CB 0.018 42.190 42.059 0.187 0.000 1.099 274 L HN 0.748 nan 8.230 nan 0.000 0.494 275 E N 0.716 120.929 120.200 0.023 0.000 2.392 275 E HA -0.054 4.296 4.350 0.000 0.000 0.256 275 E C 0.442 177.061 176.600 0.032 0.000 1.145 275 E CA -0.482 55.924 56.400 0.011 0.000 0.929 275 E CB 0.652 30.352 29.700 0.000 0.000 0.998 275 E HN 0.531 nan 8.360 nan 0.000 0.442 276 D N 0.820 121.232 120.400 0.020 0.000 2.126 276 D HA -0.204 4.436 4.640 0.000 0.000 0.190 276 D C 1.960 178.266 176.300 0.010 0.000 1.001 276 D CA 2.375 56.388 54.000 0.021 0.000 0.841 276 D CB -0.001 40.804 40.800 0.009 0.000 0.949 276 D HN 0.619 nan 8.370 nan 0.000 0.446 277 T N -0.685 113.871 114.554 0.004 0.000 2.684 277 T HA -0.169 4.181 4.350 0.000 0.000 0.267 277 T C 1.513 176.210 174.700 -0.006 0.000 1.036 277 T CA 1.352 63.450 62.100 -0.003 0.000 1.148 277 T CB -0.342 68.524 68.868 -0.002 0.000 0.863 277 T HN -0.056 nan 8.240 nan 0.000 0.436 278 D N 1.170 121.572 120.400 0.004 0.000 2.144 278 D HA -0.031 4.609 4.640 0.000 0.000 0.200 278 D C 2.389 178.684 176.300 -0.009 0.000 0.978 278 D CA 1.429 55.430 54.000 0.003 0.000 0.833 278 D CB -0.715 40.095 40.800 0.017 0.000 0.961 278 D HN 0.443 nan 8.370 nan 0.000 0.470 279 T N 0.302 114.861 114.554 0.009 0.000 2.746 279 T HA -0.172 4.178 4.350 0.000 0.000 0.267 279 T C 1.982 176.611 174.700 -0.119 0.000 1.039 279 T CA 1.585 63.664 62.100 -0.035 0.000 1.142 279 T CB -0.098 68.799 68.868 0.048 0.000 0.866 279 T HN 0.038 nan 8.240 nan 0.000 0.444 280 K N 0.794 121.143 120.400 -0.084 0.000 2.026 280 K HA -0.067 4.253 4.320 0.000 0.000 0.208 280 K C 2.430 178.973 176.600 -0.095 0.000 1.048 280 K CA 1.188 57.413 56.287 -0.103 0.000 0.929 280 K CB -1.068 31.399 32.500 -0.056 0.000 0.713 280 K HN 0.344 nan 8.250 nan 0.000 0.439 281 V N 0.959 120.838 119.914 -0.058 0.000 2.343 281 V HA -0.176 3.944 4.120 0.000 0.000 0.247 281 V C 2.441 178.507 176.094 -0.047 0.000 1.051 281 V CA 2.028 64.304 62.300 -0.039 0.000 1.036 281 V CB -0.585 31.225 31.823 -0.021 0.000 0.654 281 V HN 0.446 nan 8.190 nan 0.000 0.451 282 L N 0.187 121.368 121.223 -0.070 0.000 2.056 282 L HA -0.079 4.261 4.340 0.000 0.000 0.207 282 L C 2.539 179.358 176.870 -0.085 0.000 1.078 282 L CA 1.811 56.609 54.840 -0.070 0.000 0.749 282 L CB -0.715 41.289 42.059 -0.092 0.000 0.901 282 L HN 0.166 nan 8.230 nan 0.000 0.433 283 R N -0.380 119.998 120.500 -0.204 0.000 2.096 283 R HA -0.150 4.190 4.340 0.000 0.000 0.235 283 R C 2.131 178.388 176.300 -0.071 0.000 1.127 283 R CA 1.654 57.557 56.100 -0.328 0.000 0.968 283 R CB -0.324 29.461 30.300 -0.858 0.000 0.861 283 R HN 0.515 nan 8.270 nan 0.000 0.440 284 E N 0.391 120.557 120.200 -0.056 0.000 2.110 284 E HA -0.169 4.181 4.350 0.000 0.000 0.193 284 E C 2.022 178.657 176.600 0.058 0.000 0.988 284 E CA 1.120 57.532 56.400 0.020 0.000 0.804 284 E CB -0.071 29.627 29.700 -0.002 0.000 0.745 284 E HN 0.371 nan 8.360 nan 0.000 0.458 285 A N 0.678 123.529 122.820 0.051 0.000 1.933 285 A HA -0.214 4.106 4.320 0.000 0.000 0.218 285 A C 2.011 179.673 177.584 0.129 0.000 1.175 285 A CA 1.325 53.403 52.037 0.069 0.000 0.628 285 A CB -0.735 18.289 19.000 0.041 0.000 0.814 285 A HN 0.445 nan 8.150 nan 0.000 0.444 286 Y N 1.061 121.393 120.300 0.053 0.000 2.145 286 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 286 Y C 1.892 177.910 175.900 0.197 0.000 1.145 286 Y CA 2.076 60.252 58.100 0.127 0.000 1.148 286 Y CB -0.143 38.388 38.460 0.119 0.000 0.981 286 Y HN 0.328 nan 8.280 nan 0.000 0.507 287 D N -0.574 119.918 120.400 0.153 0.000 2.144 287 D HA -0.162 4.478 4.640 0.000 0.000 0.199 287 D C 2.105 178.384 176.300 -0.036 0.000 0.984 287 D CA 1.966 55.995 54.000 0.048 0.000 0.834 287 D CB -0.466 40.436 40.800 0.171 0.000 0.955 287 D HN 0.399 nan 8.370 nan 0.000 0.465 288 T N 0.601 115.163 114.554 0.013 0.000 2.746 288 T HA -0.155 4.195 4.350 0.000 0.000 0.267 288 T C 1.690 176.378 174.700 -0.021 0.000 1.039 288 T CA 0.663 62.764 62.100 0.001 0.000 1.142 288 T CB -0.423 68.463 68.868 0.030 0.000 0.866 288 T HN 0.134 nan 8.240 nan 0.000 0.444 289 F N 2.480 122.349 119.950 -0.135 0.000 2.102 289 F HA -0.104 4.423 4.527 0.000 0.000 0.298 289 F C 2.096 177.790 175.800 -0.176 0.000 1.105 289 F CA 1.267 59.179 58.000 -0.146 0.000 1.239 289 F CB -0.156 38.751 39.000 -0.156 0.000 0.991 289 F HN -0.125 nan 8.300 nan 0.000 0.474 290 K N 0.770 120.959 120.400 -0.352 0.000 2.057 290 K HA -0.047 4.274 4.320 0.000 0.000 0.206 290 K C 2.341 178.763 176.600 -0.297 0.000 1.050 290 K CA 1.190 57.242 56.287 -0.391 0.000 0.935 290 K CB -1.250 31.049 32.500 -0.336 0.000 0.715 290 K HN 0.383 nan 8.250 nan 0.000 0.439 291 A N 1.059 123.755 122.820 -0.206 0.000 1.940 291 A HA -0.091 4.229 4.320 0.000 0.000 0.219 291 A C 2.406 179.893 177.584 -0.160 0.000 1.176 291 A CA 2.037 53.990 52.037 -0.139 0.000 0.631 291 A CB -0.960 17.989 19.000 -0.084 0.000 0.814 291 A HN 0.393 nan 8.150 nan 0.000 0.446 292 G N -0.612 108.057 108.800 -0.218 0.000 2.572 292 G HA2 0.101 4.061 3.960 0.000 0.000 0.216 292 G HA3 0.101 4.061 3.960 0.000 0.000 0.216 292 G C 0.668 175.436 174.900 -0.221 0.000 1.133 292 G CA 0.282 45.266 45.100 -0.193 0.000 0.791 292 G HN 0.655 nan 8.290 nan 0.000 0.538 293 E N 0.000 120.018 120.200 -0.304 0.000 2.725 293 E HA 0.000 4.350 4.350 0.000 0.000 0.291 293 E CA 0.000 56.256 56.400 -0.241 0.000 0.976 293 E CB 0.000 29.525 29.700 -0.292 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440