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 3di0_1_A DATA FIRST_RESID 2 DATA SEQUENCE THLFEGVGVA LTTPFTNNKV NIEALKTHVN FLLENNAQAI IVNGTTAESP DATA SEQUENCE TLTTDEKERI 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 LRETYDTFKA G 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 0.000 174.517 174.700 -0.306 0.000 1.109 2 T CA 0.000 61.950 62.100 -0.250 0.000 1.349 2 T CB 0.000 68.783 68.868 -0.142 0.000 0.612 3 H N 0.913 119.973 119.070 -0.017 0.000 2.747 3 H HA 0.574 5.132 4.556 0.004 0.000 0.371 3 H C 0.991 176.325 175.328 0.011 0.000 1.161 3 H CA -0.562 55.465 56.048 -0.035 0.000 1.167 3 H CB 1.575 31.293 29.762 -0.073 0.000 1.732 3 H HN 0.415 nan 8.280 nan 0.000 0.544 4 L N 1.159 122.486 121.223 0.172 0.000 2.042 4 L HA -0.128 4.215 4.340 0.004 0.000 0.210 4 L C 0.424 177.465 176.870 0.286 0.000 1.076 4 L CA 1.727 56.689 54.840 0.204 0.000 0.749 4 L CB -0.138 42.075 42.059 0.256 0.000 0.893 4 L HN 0.464 nan 8.230 nan 0.000 0.432 5 F N -3.309 116.691 119.950 0.083 0.000 2.807 5 F HA 0.633 5.163 4.527 0.004 0.000 0.316 5 F C -1.146 174.679 175.800 0.041 0.000 1.162 5 F CA -1.371 56.635 58.000 0.009 0.000 0.910 5 F CB 1.260 40.194 39.000 -0.110 0.000 1.314 5 F HN -0.325 nan 8.300 nan 0.000 0.454 6 E N 0.484 120.716 120.200 0.053 0.000 2.343 6 E HA 0.640 4.992 4.350 0.004 0.000 0.270 6 E C -0.002 176.438 176.600 -0.267 0.000 0.895 6 E CA -0.382 55.936 56.400 -0.137 0.000 0.767 6 E CB 2.264 31.950 29.700 -0.022 0.000 1.248 6 E HN 1.273 nan 8.360 nan 0.000 0.440 7 G N 0.254 108.555 108.800 -0.831 0.000 2.481 7 G HA2 -0.233 3.730 3.960 0.004 0.000 0.230 7 G HA3 -0.233 3.730 3.960 0.004 0.000 0.230 7 G C -0.811 173.898 174.900 -0.318 0.000 1.210 7 G CA -0.444 43.883 45.100 -1.289 0.000 0.936 7 G HN 0.488 nan 8.290 nan 0.000 0.583 8 V N 2.309 122.105 119.914 -0.197 0.000 2.385 8 V HA 0.602 4.724 4.120 0.004 0.000 0.269 8 V C 1.257 177.260 176.094 -0.152 0.000 1.043 8 V CA 0.498 62.776 62.300 -0.035 0.000 0.906 8 V CB 0.614 32.470 31.823 0.055 0.000 0.995 8 V HN 1.512 nan 8.190 nan 0.000 0.467 9 G N 3.763 112.428 108.800 -0.225 0.000 2.389 9 G HA2 0.561 4.524 3.960 0.004 0.000 0.317 9 G HA3 0.561 4.524 3.960 0.004 0.000 0.317 9 G C -0.784 173.964 174.900 -0.253 0.000 1.137 9 G CA -0.460 44.336 45.100 -0.508 0.000 0.870 9 G HN 0.534 nan 8.290 nan 0.000 0.496 10 V N 1.445 121.203 119.914 -0.261 0.000 2.383 10 V HA 0.503 4.625 4.120 0.004 0.000 0.275 10 V C 0.786 176.772 176.094 -0.180 0.000 1.036 10 V CA -0.759 61.437 62.300 -0.172 0.000 0.889 10 V CB 1.264 32.977 31.823 -0.184 0.000 0.985 10 V HN 0.968 nan 8.190 nan 0.000 0.459 11 A N 5.991 128.733 122.820 -0.130 0.000 2.797 11 A HA 0.438 4.760 4.320 0.004 0.000 0.296 11 A C -0.215 177.309 177.584 -0.101 0.000 1.580 11 A CA -0.204 51.761 52.037 -0.120 0.000 1.277 11 A CB -0.515 18.429 19.000 -0.094 0.000 1.101 11 A HN 0.815 nan 8.150 nan 0.000 0.562 12 L N 3.689 124.833 121.223 -0.132 0.000 2.499 12 L HA 0.240 4.582 4.340 0.004 0.000 0.273 12 L C 1.105 177.925 176.870 -0.084 0.000 1.195 12 L CA 0.769 55.522 54.840 -0.145 0.000 0.882 12 L CB 0.389 42.332 42.059 -0.193 0.000 1.133 12 L HN 0.714 nan 8.230 nan 0.000 0.483 13 T N 1.076 115.613 114.554 -0.030 0.000 2.868 13 T HA 0.339 4.692 4.350 0.004 0.000 0.292 13 T C 0.217 174.868 174.700 -0.081 0.000 1.028 13 T CA -0.696 61.388 62.100 -0.027 0.000 1.059 13 T CB 0.447 69.330 68.868 0.025 0.000 0.991 13 T HN 0.686 nan 8.240 nan 0.000 0.531 14 T N 4.189 118.629 114.554 -0.190 0.000 2.749 14 T HA 0.449 4.801 4.350 0.004 0.000 0.287 14 T C -2.451 171.953 174.700 -0.493 0.000 0.970 14 T CA -1.089 60.805 62.100 -0.342 0.000 0.980 14 T CB 0.993 69.579 68.868 -0.471 0.000 0.924 14 T HN 0.539 nan 8.240 nan 0.000 0.456 15 P HA 0.367 nan 4.420 nan 0.000 0.287 15 P C -1.062 176.123 177.300 -0.191 0.000 1.294 15 P CA -0.432 62.552 63.100 -0.193 0.000 0.776 15 P CB 0.291 31.972 31.700 -0.031 0.000 0.889 16 F N 1.204 121.183 119.950 0.048 0.000 2.450 16 F HA 0.396 4.925 4.527 0.004 0.000 0.332 16 F C 0.949 176.766 175.800 0.029 0.000 1.093 16 F CA -0.574 57.445 58.000 0.032 0.000 1.003 16 F CB 2.016 41.029 39.000 0.022 0.000 1.151 16 F HN 0.088 nan 8.300 nan 0.000 0.474 17 T N 2.624 117.322 114.554 0.240 0.000 2.864 17 T HA 0.170 4.522 4.350 0.004 0.000 0.299 17 T C -0.223 174.525 174.700 0.080 0.000 1.011 17 T CA -0.635 61.541 62.100 0.127 0.000 0.975 17 T CB 0.605 69.527 68.868 0.090 0.000 0.962 17 T HN 0.630 nan 8.240 nan 0.000 0.448 18 N N 3.638 122.365 118.700 0.044 0.000 2.727 18 N HA -0.247 4.495 4.740 0.004 0.000 0.249 18 N C 0.625 176.106 175.510 -0.049 0.000 1.048 18 N CA 1.235 54.283 53.050 -0.004 0.000 0.714 18 N CB -1.452 37.035 38.487 0.001 0.000 0.959 18 N HN 0.968 nan 8.380 nan 0.000 0.544 19 N N -2.424 116.214 118.700 -0.102 0.000 2.863 19 N HA -0.269 4.474 4.740 0.004 0.000 0.245 19 N C -1.168 174.207 175.510 -0.226 0.000 1.001 19 N CA 1.484 54.350 53.050 -0.307 0.000 0.901 19 N CB -0.443 37.878 38.487 -0.277 0.000 1.124 19 N HN 0.540 nan 8.380 nan 0.000 0.582 20 K N 0.742 121.142 120.400 -0.000 0.000 2.138 20 K HA 0.453 4.775 4.320 0.004 0.000 0.263 20 K C -0.008 176.762 176.600 0.283 0.000 0.965 20 K CA -0.672 55.672 56.287 0.094 0.000 0.868 20 K CB 2.249 34.787 32.500 0.062 0.000 1.083 20 K HN -0.093 nan 8.250 nan 0.000 0.443 21 V N 3.125 123.207 119.914 0.279 0.000 2.585 21 V HA -0.045 4.077 4.120 0.004 0.000 0.296 21 V C 0.336 176.509 176.094 0.131 0.000 1.035 21 V CA -0.144 62.300 62.300 0.239 0.000 1.084 21 V CB 0.381 32.299 31.823 0.159 0.000 0.953 21 V HN 0.706 nan 8.190 nan 0.000 0.483 22 N N 5.279 124.037 118.700 0.097 0.000 2.501 22 N HA 0.241 4.984 4.740 0.004 0.000 0.245 22 N C 0.704 176.240 175.510 0.044 0.000 0.974 22 N CA -0.514 52.578 53.050 0.070 0.000 0.941 22 N CB 1.180 39.712 38.487 0.075 0.000 1.122 22 N HN 0.491 nan 8.380 nan 0.000 0.507 23 I N 2.685 123.278 120.570 0.039 0.000 2.252 23 I HA -0.223 3.949 4.170 0.004 0.000 0.245 23 I C 2.220 178.353 176.117 0.027 0.000 1.102 23 I CA 1.073 62.389 61.300 0.026 0.000 1.385 23 I CB -0.749 37.264 38.000 0.023 0.000 1.064 23 I HN 0.694 nan 8.210 nan 0.000 0.414 24 E N 2.036 122.256 120.200 0.034 0.000 2.110 24 E HA -0.200 4.153 4.350 0.004 0.000 0.193 24 E C 2.197 178.832 176.600 0.057 0.000 0.988 24 E CA 1.658 58.081 56.400 0.039 0.000 0.804 24 E CB -0.119 29.603 29.700 0.036 0.000 0.745 24 E HN 0.376 nan 8.360 nan 0.000 0.458 25 A N 1.110 123.971 122.820 0.067 0.000 1.929 25 A HA -0.043 4.280 4.320 0.004 0.000 0.216 25 A C 2.198 179.825 177.584 0.071 0.000 1.176 25 A CA 1.089 53.192 52.037 0.109 0.000 0.628 25 A CB -0.614 18.456 19.000 0.117 0.000 0.816 25 A HN 0.378 nan 8.150 nan 0.000 0.444 26 L N 0.090 121.330 121.223 0.027 0.000 2.017 26 L HA -0.156 4.186 4.340 0.004 0.000 0.208 26 L C 2.200 179.055 176.870 -0.024 0.000 1.073 26 L CA 2.284 57.117 54.840 -0.012 0.000 0.745 26 L CB -0.502 41.542 42.059 -0.024 0.000 0.894 26 L HN 0.323 nan 8.230 nan 0.000 0.432 27 K N -1.108 119.291 120.400 -0.001 0.000 2.032 27 K HA -0.162 4.160 4.320 0.004 0.000 0.209 27 K C 1.899 178.510 176.600 0.019 0.000 1.048 27 K CA 2.093 58.381 56.287 0.001 0.000 0.927 27 K CB -0.583 31.925 32.500 0.015 0.000 0.712 27 K HN 0.413 nan 8.250 nan 0.000 0.441 28 T N -0.034 114.553 114.554 0.057 0.000 2.788 28 T HA -0.185 4.167 4.350 0.004 0.000 0.268 28 T C 1.678 176.422 174.700 0.073 0.000 1.044 28 T CA 1.244 63.414 62.100 0.116 0.000 1.139 28 T CB -0.326 68.662 68.868 0.201 0.000 0.867 28 T HN 0.412 nan 8.240 nan 0.000 0.454 29 H N 0.264 119.135 119.070 -0.332 0.000 2.276 29 H HA -0.056 4.502 4.556 0.004 0.000 0.301 29 H C 2.293 177.460 175.328 -0.268 0.000 1.073 29 H CA 1.181 56.747 56.048 -0.803 0.000 1.311 29 H CB -0.061 29.084 29.762 -1.028 0.000 1.379 29 H HN 0.079 nan 8.280 nan 0.000 0.494 30 V N 1.464 121.261 119.914 -0.194 0.000 2.278 30 V HA -0.355 3.767 4.120 0.004 0.000 0.251 30 V C 1.928 177.974 176.094 -0.080 0.000 1.062 30 V CA 2.374 64.562 62.300 -0.187 0.000 1.038 30 V CB -0.738 30.995 31.823 -0.150 0.000 0.646 30 V HN 0.548 nan 8.190 nan 0.000 0.447 31 N N -0.775 117.921 118.700 -0.007 0.000 2.149 31 N HA -0.214 4.528 4.740 0.004 0.000 0.188 31 N C 1.798 177.355 175.510 0.078 0.000 1.019 31 N CA 1.544 54.612 53.050 0.031 0.000 0.857 31 N CB -0.237 38.286 38.487 0.059 0.000 0.997 31 N HN 0.596 nan 8.380 nan 0.000 0.426 32 F N 1.376 121.325 119.950 -0.001 0.000 2.146 32 F HA -0.116 4.413 4.527 0.004 0.000 0.298 32 F C 1.753 177.569 175.800 0.026 0.000 1.096 32 F CA 0.875 58.913 58.000 0.063 0.000 1.275 32 F CB -0.201 38.911 39.000 0.188 0.000 1.008 32 F HN -0.095 nan 8.300 nan 0.000 0.480 33 L N 0.755 121.908 121.223 -0.116 0.000 2.012 33 L HA -0.234 4.108 4.340 0.004 0.000 0.210 33 L C 2.458 179.192 176.870 -0.226 0.000 1.073 33 L CA 1.647 56.337 54.840 -0.250 0.000 0.748 33 L CB -1.523 40.408 42.059 -0.214 0.000 0.891 33 L HN 0.275 nan 8.230 nan 0.000 0.431 34 L N -0.841 120.290 121.223 -0.154 0.000 2.083 34 L HA -0.195 4.148 4.340 0.004 0.000 0.209 34 L C 2.440 179.242 176.870 -0.112 0.000 1.083 34 L CA 1.304 56.071 54.840 -0.122 0.000 0.752 34 L CB -0.526 41.481 42.059 -0.087 0.000 0.899 34 L HN 0.324 nan 8.230 nan 0.000 0.433 35 E N 0.524 120.656 120.200 -0.114 0.000 2.274 35 E HA -0.154 4.198 4.350 0.004 0.000 0.194 35 E C 1.311 177.832 176.600 -0.132 0.000 0.996 35 E CA 0.953 57.299 56.400 -0.090 0.000 0.840 35 E CB 0.005 29.679 29.700 -0.044 0.000 0.772 35 E HN 0.324 nan 8.360 nan 0.000 0.491 36 N N 0.659 119.223 118.700 -0.228 0.000 2.273 36 N HA 0.105 4.848 4.740 0.004 0.000 0.231 36 N C -0.750 174.678 175.510 -0.136 0.000 1.134 36 N CA 0.410 53.326 53.050 -0.223 0.000 0.856 36 N CB 0.170 38.401 38.487 -0.427 0.000 1.068 36 N HN 0.211 nan 8.380 nan 0.000 0.510 37 N N -0.477 118.158 118.700 -0.107 0.000 2.882 37 N HA -0.164 4.579 4.740 0.004 0.000 0.249 37 N C -0.236 175.227 175.510 -0.079 0.000 1.079 37 N CA 0.531 53.540 53.050 -0.069 0.000 0.800 37 N CB -1.231 37.239 38.487 -0.027 0.000 1.124 37 N HN 0.296 nan 8.380 nan 0.000 0.557 38 A N 0.409 123.159 122.820 -0.117 0.000 2.540 38 A HA 0.065 4.388 4.320 0.004 0.000 0.239 38 A C 1.261 178.747 177.584 -0.164 0.000 1.061 38 A CA 0.461 52.411 52.037 -0.146 0.000 0.758 38 A CB 0.340 19.231 19.000 -0.182 0.000 0.991 38 A HN 0.269 nan 8.150 nan 0.000 0.502 39 Q N 0.044 119.717 119.800 -0.212 0.000 2.384 39 Q HA 0.371 4.714 4.340 0.004 0.000 0.207 39 Q C 0.258 176.020 176.000 -0.397 0.000 0.904 39 Q CA 1.060 56.739 55.803 -0.206 0.000 0.933 39 Q CB 0.376 29.060 28.738 -0.090 0.000 1.077 39 Q HN 0.989 nan 8.270 nan 0.000 0.522 40 A N 0.617 123.094 122.820 -0.572 0.000 2.599 40 A HA 0.569 4.892 4.320 0.004 0.000 0.294 40 A C -1.519 175.771 177.584 -0.490 0.000 1.055 40 A CA -0.663 50.989 52.037 -0.642 0.000 0.683 40 A CB 1.024 19.262 19.000 -1.270 0.000 1.278 40 A HN 0.058 nan 8.150 nan 0.000 0.412 41 I N 1.962 122.318 120.570 -0.357 0.000 2.355 41 I HA 0.393 4.565 4.170 0.004 0.000 0.288 41 I C -0.940 175.026 176.117 -0.251 0.000 0.999 41 I CA -0.488 60.642 61.300 -0.284 0.000 1.163 41 I CB 0.834 38.701 38.000 -0.222 0.000 1.316 41 I HN 0.437 nan 8.210 nan 0.000 0.454 42 I N 7.336 127.758 120.570 -0.247 0.000 2.304 42 I HA 0.318 4.491 4.170 0.004 0.000 0.291 42 I C 0.288 176.321 176.117 -0.140 0.000 1.018 42 I CA -0.318 60.868 61.300 -0.191 0.000 1.260 42 I CB 1.396 39.271 38.000 -0.208 0.000 1.390 42 I HN 0.158 nan 8.210 nan 0.000 0.475 43 V N 6.383 126.236 119.914 -0.101 0.000 2.667 43 V HA 0.419 4.542 4.120 0.004 0.000 0.308 43 V C 0.264 176.335 176.094 -0.040 0.000 1.048 43 V CA -0.956 61.298 62.300 -0.077 0.000 0.928 43 V CB 1.644 33.425 31.823 -0.070 0.000 1.004 43 V HN 0.846 nan 8.190 nan 0.000 0.444 44 N N 1.981 120.663 118.700 -0.030 0.000 2.725 44 N HA -0.151 4.592 4.740 0.004 0.000 0.251 44 N C 0.288 175.813 175.510 0.025 0.000 1.031 44 N CA 1.082 54.133 53.050 0.002 0.000 0.720 44 N CB -0.690 37.808 38.487 0.018 0.000 0.930 44 N HN 1.009 nan 8.380 nan 0.000 0.543 45 G N -0.339 108.469 108.800 0.013 0.000 2.606 45 G HA2 0.375 4.337 3.960 0.004 0.000 0.262 45 G HA3 0.375 4.337 3.960 0.004 0.000 0.262 45 G C 1.135 176.067 174.900 0.054 0.000 1.394 45 G CA 0.303 45.434 45.100 0.052 0.000 1.044 45 G HN 0.206 nan 8.290 nan 0.000 0.553 46 T N -2.650 111.950 114.554 0.078 0.000 2.962 46 T HA -0.089 4.263 4.350 0.004 0.000 0.270 46 T C 2.085 176.803 174.700 0.029 0.000 1.088 46 T CA 1.917 64.044 62.100 0.044 0.000 1.127 46 T CB -0.393 68.496 68.868 0.035 0.000 0.883 46 T HN 0.288 nan 8.240 nan 0.000 0.493 47 T N 1.964 116.530 114.554 0.021 0.000 2.904 47 T HA 0.209 4.562 4.350 0.004 0.000 0.267 47 T C 2.206 176.900 174.700 -0.010 0.000 1.059 47 T CA 0.912 63.014 62.100 0.005 0.000 1.137 47 T CB -0.473 68.390 68.868 -0.009 0.000 0.879 47 T HN 0.593 nan 8.240 nan 0.000 0.467 48 A N 0.784 123.594 122.820 -0.017 0.000 2.235 48 A HA 0.158 4.481 4.320 0.004 0.000 0.208 48 A C 0.719 178.298 177.584 -0.008 0.000 1.172 48 A CA 0.310 52.324 52.037 -0.039 0.000 0.786 48 A CB -0.438 18.539 19.000 -0.038 0.000 0.804 48 A HN 0.588 nan 8.150 nan 0.000 0.479 49 E N -0.707 119.509 120.200 0.026 0.000 2.416 49 E HA -0.216 4.137 4.350 0.004 0.000 0.249 49 E C 1.111 177.755 176.600 0.074 0.000 1.124 49 E CA 0.357 56.796 56.400 0.065 0.000 0.732 49 E CB -2.023 27.758 29.700 0.136 0.000 1.286 49 E HN 0.882 nan 8.360 nan 0.000 0.394 50 S N -1.298 114.434 115.700 0.054 0.000 2.419 50 S HA -0.102 4.370 4.470 0.004 0.000 0.235 50 S C -0.763 173.876 174.600 0.065 0.000 1.019 50 S CA 0.913 59.150 58.200 0.062 0.000 0.982 50 S CB -0.604 62.633 63.200 0.062 0.000 0.789 50 S HN 0.191 nan 8.310 nan 0.000 0.490 51 P HA -0.002 nan 4.420 nan 0.000 0.225 51 P C 1.271 178.599 177.300 0.046 0.000 1.148 51 P CA 1.516 64.641 63.100 0.042 0.000 0.779 51 P CB -0.363 31.338 31.700 0.001 0.000 0.780 52 T N -5.607 108.981 114.554 0.057 0.000 3.040 52 T HA 0.233 4.585 4.350 0.004 0.000 0.266 52 T C 0.507 175.251 174.700 0.072 0.000 1.005 52 T CA -0.222 61.910 62.100 0.052 0.000 0.906 52 T CB -0.516 68.379 68.868 0.046 0.000 1.082 52 T HN -0.091 nan 8.240 nan 0.000 0.531 53 L N 3.638 124.919 121.223 0.097 0.000 2.426 53 L HA 0.362 4.704 4.340 0.004 0.000 0.271 53 L C 1.180 178.091 176.870 0.069 0.000 1.169 53 L CA -0.628 54.274 54.840 0.105 0.000 0.836 53 L CB 0.763 42.887 42.059 0.108 0.000 1.112 53 L HN 0.345 nan 8.230 nan 0.000 0.465 54 T N -1.752 112.838 114.554 0.060 0.000 2.828 54 T HA 0.064 4.416 4.350 0.004 0.000 0.290 54 T C 1.143 175.870 174.700 0.046 0.000 1.019 54 T CA -0.594 61.532 62.100 0.044 0.000 1.031 54 T CB 1.211 70.099 68.868 0.034 0.000 1.001 54 T HN 0.606 nan 8.240 nan 0.000 0.531 55 T N 0.496 115.073 114.554 0.038 0.000 2.759 55 T HA -0.138 4.215 4.350 0.004 0.000 0.269 55 T C 1.671 176.391 174.700 0.032 0.000 1.042 55 T CA 1.480 63.602 62.100 0.036 0.000 1.140 55 T CB -0.545 68.341 68.868 0.031 0.000 0.864 55 T HN 0.703 nan 8.240 nan 0.000 0.455 56 D N 0.593 121.011 120.400 0.030 0.000 2.097 56 D HA -0.102 4.540 4.640 0.004 0.000 0.195 56 D C 2.158 178.478 176.300 0.034 0.000 0.989 56 D CA 1.153 55.169 54.000 0.028 0.000 0.827 56 D CB 0.021 40.836 40.800 0.025 0.000 0.966 56 D HN 0.541 nan 8.370 nan 0.000 0.456 57 E N 0.653 120.879 120.200 0.045 0.000 2.085 57 E HA -0.191 4.162 4.350 0.004 0.000 0.194 57 E C 2.174 178.801 176.600 0.045 0.000 0.994 57 E CA 0.938 57.371 56.400 0.057 0.000 0.801 57 E CB 0.026 29.780 29.700 0.089 0.000 0.743 57 E HN 0.256 nan 8.360 nan 0.000 0.453 58 K N 0.582 121.007 120.400 0.043 0.000 2.103 58 K HA -0.208 4.114 4.320 0.004 0.000 0.207 58 K C 2.132 178.745 176.600 0.021 0.000 1.048 58 K CA 1.318 57.624 56.287 0.033 0.000 0.930 58 K CB -0.054 32.469 32.500 0.038 0.000 0.716 58 K HN 0.001 nan 8.250 nan 0.000 0.444 59 E N 0.792 121.005 120.200 0.022 0.000 2.046 59 E HA -0.069 4.284 4.350 0.004 0.000 0.190 59 E C 1.926 178.533 176.600 0.012 0.000 0.982 59 E CA 1.065 57.474 56.400 0.015 0.000 0.800 59 E CB 0.165 29.875 29.700 0.017 0.000 0.756 59 E HN 0.124 nan 8.360 nan 0.000 0.449 60 R N -0.141 120.368 120.500 0.016 0.000 2.091 60 R HA -0.100 4.243 4.340 0.004 0.000 0.238 60 R C 2.330 178.634 176.300 0.007 0.000 1.136 60 R CA 1.507 57.616 56.100 0.014 0.000 0.959 60 R CB -0.329 29.984 30.300 0.022 0.000 0.856 60 R HN 0.262 nan 8.270 nan 0.000 0.437 61 I N 0.097 120.670 120.570 0.006 0.000 2.286 61 I HA -0.238 3.934 4.170 0.004 0.000 0.245 61 I C 2.200 178.306 176.117 -0.019 0.000 1.104 61 I CA 0.596 61.891 61.300 -0.009 0.000 1.397 61 I CB -0.193 37.800 38.000 -0.012 0.000 1.072 61 I HN 0.138 nan 8.210 nan 0.000 0.417 62 L N 1.464 122.680 121.223 -0.013 0.000 2.017 62 L HA -0.215 4.128 4.340 0.004 0.000 0.208 62 L C 2.429 179.288 176.870 -0.019 0.000 1.073 62 L CA 1.991 56.820 54.840 -0.019 0.000 0.745 62 L CB -0.752 41.302 42.059 -0.009 0.000 0.894 62 L HN 0.091 nan 8.230 nan 0.000 0.432 63 K N -1.297 119.096 120.400 -0.010 0.000 2.057 63 K HA -0.139 4.184 4.320 0.004 0.000 0.207 63 K C 1.846 178.438 176.600 -0.014 0.000 1.049 63 K CA 1.972 58.253 56.287 -0.010 0.000 0.931 63 K CB -0.400 32.098 32.500 -0.003 0.000 0.714 63 K HN 0.395 nan 8.250 nan 0.000 0.440 64 T N 0.396 114.941 114.554 -0.014 0.000 2.652 64 T HA -0.144 4.209 4.350 0.004 0.000 0.267 64 T C 1.836 176.519 174.700 -0.028 0.000 1.039 64 T CA 1.662 63.752 62.100 -0.017 0.000 1.153 64 T CB -0.350 68.509 68.868 -0.015 0.000 0.863 64 T HN 0.014 nan 8.240 nan 0.000 0.428 65 V N 1.417 121.307 119.914 -0.040 0.000 2.255 65 V HA -0.167 3.956 4.120 0.004 0.000 0.247 65 V C 2.437 178.501 176.094 -0.051 0.000 1.051 65 V CA 1.576 63.842 62.300 -0.057 0.000 1.018 65 V CB -0.709 31.069 31.823 -0.075 0.000 0.641 65 V HN 0.460 nan 8.190 nan 0.000 0.445 66 I N 0.376 120.921 120.570 -0.041 0.000 2.113 66 I HA -0.321 3.852 4.170 0.004 0.000 0.242 66 I C 2.294 178.394 176.117 -0.028 0.000 1.064 66 I CA 2.052 63.332 61.300 -0.034 0.000 1.320 66 I CB -0.523 37.462 38.000 -0.024 0.000 1.028 66 I HN 0.363 nan 8.210 nan 0.000 0.406 67 D N 0.256 120.643 120.400 -0.022 0.000 2.149 67 D HA -0.129 4.514 4.640 0.004 0.000 0.201 67 D C 1.918 178.207 176.300 -0.018 0.000 0.972 67 D CA 0.907 54.897 54.000 -0.016 0.000 0.835 67 D CB -0.237 40.557 40.800 -0.011 0.000 0.966 67 D HN 0.200 nan 8.370 nan 0.000 0.476 68 L N 0.424 121.633 121.223 -0.023 0.000 2.023 68 L HA -0.092 4.251 4.340 0.004 0.000 0.205 68 L C 2.169 179.021 176.870 -0.030 0.000 1.073 68 L CA 1.228 56.053 54.840 -0.023 0.000 0.745 68 L CB -0.492 41.551 42.059 -0.027 0.000 0.900 68 L HN -0.147 nan 8.230 nan 0.000 0.435 69 V N -0.040 119.849 119.914 -0.042 0.000 2.380 69 V HA -0.282 3.841 4.120 0.004 0.000 0.251 69 V C 1.135 177.207 176.094 -0.036 0.000 1.063 69 V CA 1.662 63.933 62.300 -0.049 0.000 1.055 69 V CB -0.859 30.925 31.823 -0.065 0.000 0.657 69 V HN 0.809 nan 8.190 nan 0.000 0.455 70 D N -0.518 119.865 120.400 -0.028 0.000 2.699 70 D HA -0.224 4.419 4.640 0.004 0.000 0.239 70 D C 0.794 177.083 176.300 -0.018 0.000 1.136 70 D CA 0.848 54.836 54.000 -0.019 0.000 0.668 70 D CB -0.811 39.980 40.800 -0.015 0.000 1.060 70 D HN 0.423 nan 8.370 nan 0.000 0.429 71 K N -1.863 118.525 120.400 -0.021 0.000 3.500 71 K HA -0.250 4.072 4.320 0.004 0.000 0.313 71 K C 1.529 178.116 176.600 -0.021 0.000 1.338 71 K CA 1.402 57.679 56.287 -0.017 0.000 0.963 71 K CB -1.438 31.058 32.500 -0.008 0.000 1.267 71 K HN 0.578 nan 8.250 nan 0.000 0.448 72 R N 0.429 120.911 120.500 -0.029 0.000 2.092 72 R HA -0.054 4.289 4.340 0.004 0.000 0.231 72 R C 1.286 177.562 176.300 -0.039 0.000 1.119 72 R CA 1.646 57.727 56.100 -0.032 0.000 0.970 72 R CB 0.142 30.420 30.300 -0.037 0.000 0.864 72 R HN 0.240 nan 8.270 nan 0.000 0.440 73 V N -3.861 116.019 119.914 -0.056 0.000 3.206 73 V HA 0.505 4.628 4.120 0.004 0.000 0.305 73 V C -2.901 173.148 176.094 -0.076 0.000 1.257 73 V CA -3.078 59.179 62.300 -0.070 0.000 1.057 73 V CB 2.064 33.816 31.823 -0.119 0.000 1.075 73 V HN -0.203 nan 8.190 nan 0.000 0.443 74 P HA 0.399 nan 4.420 nan 0.000 0.271 74 P C -0.868 176.365 177.300 -0.112 0.000 1.216 74 P CA -0.031 63.033 63.100 -0.061 0.000 0.776 74 P CB 0.961 32.656 31.700 -0.008 0.000 0.881 75 V N 5.323 125.190 119.914 -0.078 0.000 2.370 75 V HA 0.363 4.486 4.120 0.004 0.000 0.283 75 V C 0.229 176.282 176.094 -0.068 0.000 1.023 75 V CA -0.348 61.897 62.300 -0.092 0.000 0.857 75 V CB 1.008 32.788 31.823 -0.071 0.000 0.985 75 V HN 0.389 nan 8.190 nan 0.000 0.443 76 I N 4.376 124.892 120.570 -0.089 0.000 2.382 76 I HA 0.628 4.801 4.170 0.004 0.000 0.286 76 I C 0.343 176.432 176.117 -0.048 0.000 1.002 76 I CA -0.566 60.701 61.300 -0.056 0.000 1.135 76 I CB 1.770 39.726 38.000 -0.074 0.000 1.288 76 I HN 0.634 nan 8.210 nan 0.000 0.448 77 A N 4.920 127.730 122.820 -0.017 0.000 2.260 77 A HA 0.649 4.971 4.320 0.004 0.000 0.308 77 A C 0.527 178.123 177.584 0.020 0.000 1.254 77 A CA -0.463 51.571 52.037 -0.006 0.000 0.874 77 A CB 0.584 19.585 19.000 0.002 0.000 1.153 77 A HN 0.865 nan 8.150 nan 0.000 0.527 78 G N 1.554 110.370 108.800 0.026 0.000 2.356 78 G HA2 0.394 4.357 3.960 0.004 0.000 0.273 78 G HA3 0.394 4.357 3.960 0.004 0.000 0.273 78 G C 0.765 175.715 174.900 0.083 0.000 1.213 78 G CA 0.568 45.710 45.100 0.070 0.000 0.955 78 G HN 1.124 nan 8.290 nan 0.000 0.454 79 T N -0.300 114.316 114.554 0.104 0.000 2.966 79 T HA 0.267 4.620 4.350 0.004 0.000 0.254 79 T C 1.281 176.056 174.700 0.126 0.000 0.961 79 T CA 0.458 62.614 62.100 0.094 0.000 0.915 79 T CB 0.251 69.158 68.868 0.065 0.000 1.186 79 T HN 0.701 nan 8.240 nan 0.000 0.505 80 G N 2.225 111.129 108.800 0.174 0.000 2.398 80 G HA2 0.456 4.419 3.960 0.004 0.000 0.246 80 G HA3 0.456 4.419 3.960 0.004 0.000 0.246 80 G C 0.091 175.132 174.900 0.236 0.000 1.289 80 G CA 0.477 45.707 45.100 0.218 0.000 0.869 80 G HN 0.704 nan 8.290 nan 0.000 0.543 81 T N -1.185 113.489 114.554 0.200 0.000 2.693 81 T HA 0.350 4.702 4.350 0.004 0.000 0.278 81 T C 0.904 175.600 174.700 -0.007 0.000 0.994 81 T CA -0.474 61.734 62.100 0.180 0.000 1.033 81 T CB 1.438 70.389 68.868 0.138 0.000 1.342 81 T HN 0.387 nan 8.240 nan 0.000 0.538 82 N N 0.096 118.618 118.700 -0.297 0.000 2.434 82 N HA 0.111 4.854 4.740 0.004 0.000 0.196 82 N C -0.478 174.891 175.510 -0.236 0.000 1.183 82 N CA -0.119 52.630 53.050 -0.501 0.000 0.849 82 N CB -0.189 37.771 38.487 -0.878 0.000 0.992 82 N HN 0.678 nan 8.380 nan 0.000 0.460 83 D N -0.341 120.017 120.400 -0.069 0.000 2.471 83 D HA 0.233 4.876 4.640 0.004 0.000 0.245 83 D C 0.262 176.604 176.300 0.070 0.000 1.116 83 D CA -0.378 53.614 54.000 -0.013 0.000 0.853 83 D CB 1.599 42.394 40.800 -0.010 0.000 1.123 83 D HN -0.071 nan 8.370 nan 0.000 0.540 84 T N 2.726 117.338 114.554 0.097 0.000 2.746 84 T HA -0.126 4.226 4.350 0.004 0.000 0.267 84 T C 1.486 176.187 174.700 0.002 0.000 1.039 84 T CA 0.871 63.023 62.100 0.086 0.000 1.142 84 T CB 0.188 69.117 68.868 0.101 0.000 0.866 84 T HN 0.423 nan 8.240 nan 0.000 0.444 85 E N 1.289 121.492 120.200 0.006 0.000 2.051 85 E HA -0.090 4.262 4.350 0.004 0.000 0.192 85 E C 2.287 178.889 176.600 0.003 0.000 0.991 85 E CA 1.192 57.591 56.400 -0.002 0.000 0.799 85 E CB -0.254 29.445 29.700 -0.001 0.000 0.748 85 E HN 0.304 nan 8.360 nan 0.000 0.449 86 K N 0.517 120.926 120.400 0.014 0.000 2.103 86 K HA -0.040 4.282 4.320 0.004 0.000 0.207 86 K C 2.243 178.859 176.600 0.027 0.000 1.048 86 K CA 1.166 57.467 56.287 0.023 0.000 0.930 86 K CB -0.182 32.336 32.500 0.031 0.000 0.716 86 K HN -0.071 nan 8.250 nan 0.000 0.444 87 S N 0.406 116.124 115.700 0.029 0.000 2.368 87 S HA -0.071 4.401 4.470 0.004 0.000 0.224 87 S C 1.861 176.458 174.600 -0.005 0.000 1.029 87 S CA 1.088 59.304 58.200 0.026 0.000 0.988 87 S CB -0.242 62.965 63.200 0.012 0.000 0.838 87 S HN 0.202 nan 8.310 nan 0.000 0.462 88 I N 1.485 122.040 120.570 -0.026 0.000 2.179 88 I HA -0.262 3.910 4.170 0.004 0.000 0.242 88 I C 2.859 178.969 176.117 -0.012 0.000 1.088 88 I CA 1.463 62.746 61.300 -0.030 0.000 1.357 88 I CB -0.350 37.630 38.000 -0.032 0.000 1.051 88 I HN 0.370 nan 8.210 nan 0.000 0.409 89 Q N 0.965 120.763 119.800 -0.003 0.000 2.050 89 Q HA -0.227 4.116 4.340 0.004 0.000 0.202 89 Q C 2.308 178.313 176.000 0.008 0.000 0.980 89 Q CA 1.925 57.729 55.803 0.003 0.000 0.840 89 Q CB -0.117 28.625 28.738 0.007 0.000 0.898 89 Q HN 0.534 nan 8.270 nan 0.000 0.424 90 A N 0.143 122.974 122.820 0.017 0.000 1.933 90 A HA -0.164 4.158 4.320 0.004 0.000 0.218 90 A C 2.257 179.852 177.584 0.019 0.000 1.175 90 A CA 1.768 53.819 52.037 0.024 0.000 0.628 90 A CB -0.628 18.395 19.000 0.039 0.000 0.814 90 A HN 0.444 nan 8.150 nan 0.000 0.444 91 S N -0.042 115.667 115.700 0.014 0.000 2.348 91 S HA -0.125 4.347 4.470 0.004 0.000 0.221 91 S C 1.828 176.425 174.600 -0.005 0.000 1.033 91 S CA 1.471 59.675 58.200 0.007 0.000 1.010 91 S CB -0.526 62.673 63.200 -0.001 0.000 0.891 91 S HN 0.548 nan 8.310 nan 0.000 0.442 92 I N 1.479 122.044 120.570 -0.010 0.000 2.151 92 I HA -0.289 3.884 4.170 0.004 0.000 0.243 92 I C 2.818 178.931 176.117 -0.006 0.000 1.080 92 I CA 1.691 62.984 61.300 -0.013 0.000 1.339 92 I CB -0.466 37.526 38.000 -0.012 0.000 1.039 92 I HN 0.319 nan 8.210 nan 0.000 0.409 93 Q N 1.385 121.185 119.800 0.000 0.000 2.084 93 Q HA -0.162 4.180 4.340 0.004 0.000 0.202 93 Q C 2.124 178.126 176.000 0.003 0.000 0.978 93 Q CA 2.219 58.024 55.803 0.003 0.000 0.844 93 Q CB -0.309 28.434 28.738 0.007 0.000 0.898 93 Q HN 0.474 nan 8.270 nan 0.000 0.426 94 A N 0.770 123.593 122.820 0.005 0.000 1.933 94 A HA -0.208 4.114 4.320 0.004 0.000 0.218 94 A C 2.100 179.684 177.584 -0.000 0.000 1.175 94 A CA 1.701 53.741 52.037 0.004 0.000 0.628 94 A CB -0.668 18.337 19.000 0.008 0.000 0.814 94 A HN 0.435 nan 8.150 nan 0.000 0.444 95 K N -0.274 120.124 120.400 -0.003 0.000 2.026 95 K HA -0.124 4.199 4.320 0.004 0.000 0.208 95 K C 2.165 178.763 176.600 -0.004 0.000 1.048 95 K CA 1.277 57.560 56.287 -0.006 0.000 0.929 95 K CB -0.350 32.140 32.500 -0.016 0.000 0.713 95 K HN 0.367 nan 8.250 nan 0.000 0.439 96 A N 1.220 124.038 122.820 -0.004 0.000 1.978 96 A HA -0.125 4.198 4.320 0.004 0.000 0.220 96 A C 2.034 179.618 177.584 -0.001 0.000 1.170 96 A CA 1.225 53.261 52.037 -0.002 0.000 0.636 96 A CB -0.471 18.528 19.000 -0.001 0.000 0.810 96 A HN 0.343 nan 8.150 nan 0.000 0.448 97 L N -1.971 119.252 121.223 -0.001 0.000 2.395 97 L HA 0.123 4.466 4.340 0.004 0.000 0.218 97 L C 1.725 178.593 176.870 -0.003 0.000 1.130 97 L CA 0.743 55.582 54.840 -0.001 0.000 0.826 97 L CB -0.136 41.923 42.059 -0.001 0.000 0.941 97 L HN 0.616 nan 8.230 nan 0.000 0.451 98 G N -0.633 108.166 108.800 -0.002 0.000 2.159 98 G HA2 -0.156 3.806 3.960 0.004 0.000 0.170 98 G HA3 -0.156 3.806 3.960 0.004 0.000 0.170 98 G C 0.358 175.256 174.900 -0.004 0.000 1.007 98 G CA -0.241 44.858 45.100 -0.002 0.000 0.672 98 G HN 0.413 nan 8.290 nan 0.000 0.507 99 A N 0.356 123.173 122.820 -0.004 0.000 2.561 99 A HA 0.443 4.765 4.320 0.004 0.000 0.234 99 A C 1.236 178.823 177.584 0.005 0.000 1.055 99 A CA 1.098 53.133 52.037 -0.004 0.000 0.756 99 A CB 0.259 19.258 19.000 -0.002 0.000 0.986 99 A HN 0.275 nan 8.150 nan 0.000 0.505 100 D N 0.599 121.001 120.400 0.004 0.000 2.289 100 D HA 0.294 4.936 4.640 0.004 0.000 0.207 100 D C 0.672 176.995 176.300 0.038 0.000 0.966 100 D CA 1.679 55.691 54.000 0.021 0.000 0.868 100 D CB 0.249 41.059 40.800 0.017 0.000 0.943 100 D HN 0.752 nan 8.370 nan 0.000 0.514 101 A N 0.438 123.276 122.820 0.030 0.000 2.601 101 A HA 0.599 4.921 4.320 0.004 0.000 0.291 101 A C -1.210 176.394 177.584 0.033 0.000 1.075 101 A CA -0.841 51.223 52.037 0.046 0.000 0.671 101 A CB 1.085 20.122 19.000 0.062 0.000 1.277 101 A HN 0.089 nan 8.150 nan 0.000 0.417 102 I N -1.658 118.938 120.570 0.044 0.000 2.846 102 I HA 0.850 5.022 4.170 0.004 0.000 0.307 102 I C -0.554 175.600 176.117 0.062 0.000 1.053 102 I CA -1.080 60.248 61.300 0.046 0.000 1.050 102 I CB 2.177 40.205 38.000 0.047 0.000 1.239 102 I HN 0.845 nan 8.210 nan 0.000 0.439 103 M N 5.625 125.270 119.600 0.075 0.000 2.321 103 M HA 0.556 5.039 4.480 0.004 0.000 0.315 103 M C -2.166 174.244 176.300 0.184 0.000 1.052 103 M CA -0.631 54.732 55.300 0.104 0.000 0.936 103 M CB 1.876 34.510 32.600 0.056 0.000 1.639 103 M HN 0.665 nan 8.290 nan 0.000 0.433 104 L N 6.479 127.850 121.223 0.246 0.000 2.353 104 L HA 0.451 4.793 4.340 0.004 0.000 0.270 104 L C -0.260 176.926 176.870 0.527 0.000 1.003 104 L CA -0.894 54.177 54.840 0.384 0.000 0.862 104 L CB 1.329 43.665 42.059 0.462 0.000 1.221 104 L HN 0.729 nan 8.230 nan 0.000 0.430 105 I N 2.530 123.376 120.570 0.460 0.000 2.948 105 I HA -0.012 4.161 4.170 0.004 0.000 0.290 105 I C 1.228 177.603 176.117 0.430 0.000 1.226 105 I CA 0.558 62.072 61.300 0.357 0.000 1.413 105 I CB 1.090 39.226 38.000 0.227 0.000 1.352 105 I HN 0.747 nan 8.210 nan 0.000 0.597 106 T N 5.005 119.765 114.554 0.343 0.000 2.855 106 T HA 0.303 4.656 4.350 0.004 0.000 0.314 106 T C -2.292 172.418 174.700 0.017 0.000 1.077 106 T CA -1.011 61.190 62.100 0.167 0.000 1.095 106 T CB 0.148 69.100 68.868 0.140 0.000 0.987 106 T HN 0.471 nan 8.240 nan 0.000 0.546 107 P HA 0.234 nan 4.420 nan 0.000 0.270 107 P C -1.064 176.156 177.300 -0.133 0.000 1.221 107 P CA 0.073 62.943 63.100 -0.383 0.000 0.788 107 P CB -0.026 31.383 31.700 -0.484 0.000 0.904 108 Y N -1.766 118.499 120.300 -0.059 0.000 2.624 108 Y HA 0.462 5.014 4.550 0.004 0.000 0.334 108 Y C 0.480 176.446 175.900 0.111 0.000 1.155 108 Y CA -1.183 56.921 58.100 0.007 0.000 1.046 108 Y CB -0.057 38.410 38.460 0.011 0.000 1.316 108 Y HN 0.477 nan 8.280 nan 0.000 0.457 109 Y N 2.012 122.391 120.300 0.132 0.000 2.734 109 Y HA -0.461 4.091 4.550 0.004 0.000 0.481 109 Y C 1.443 177.326 175.900 -0.028 0.000 1.145 109 Y CA 2.965 61.105 58.100 0.066 0.000 2.851 109 Y CB -1.739 36.796 38.460 0.126 0.000 1.011 109 Y HN 0.888 nan 8.280 nan 0.000 0.572 110 N N 2.231 120.743 118.700 -0.313 0.000 2.300 110 N HA 0.011 4.753 4.740 0.004 0.000 0.179 110 N C 0.582 175.978 175.510 -0.190 0.000 1.016 110 N CA 1.506 54.358 53.050 -0.330 0.000 0.876 110 N CB -0.282 38.007 38.487 -0.329 0.000 0.979 110 N HN 0.775 nan 8.380 nan 0.000 0.432 111 K N -1.863 118.447 120.400 -0.149 0.000 1.662 111 K HA -0.234 4.089 4.320 0.004 0.000 0.637 111 K C -0.237 176.267 176.600 -0.161 0.000 1.779 111 K CA 1.385 57.600 56.287 -0.120 0.000 1.097 111 K CB -1.489 30.976 32.500 -0.060 0.000 1.876 111 K HN 0.424 nan 8.250 nan 0.000 0.629 112 T N -0.607 113.868 114.554 -0.132 0.000 2.693 112 T HA 0.371 4.723 4.350 0.004 0.000 0.304 112 T C -1.746 172.909 174.700 -0.075 0.000 1.471 112 T CA -0.269 61.757 62.100 -0.122 0.000 0.993 112 T CB 1.138 69.905 68.868 -0.169 0.000 1.554 112 T HN 0.727 nan 8.240 nan 0.000 0.496 113 N N 1.611 120.278 118.700 -0.055 0.000 2.413 113 N HA 0.306 5.048 4.740 0.004 0.000 0.266 113 N C 1.018 176.522 175.510 -0.010 0.000 1.238 113 N CA -0.451 52.584 53.050 -0.025 0.000 0.972 113 N CB 0.233 38.710 38.487 -0.017 0.000 1.210 113 N HN 0.472 nan 8.380 nan 0.000 0.547 114 Q N -0.021 119.788 119.800 0.016 0.000 2.096 114 Q HA -0.198 4.145 4.340 0.004 0.000 0.204 114 Q C 1.812 177.838 176.000 0.044 0.000 0.982 114 Q CA 1.575 57.403 55.803 0.042 0.000 0.850 114 Q CB -0.453 28.316 28.738 0.051 0.000 0.901 114 Q HN 0.801 nan 8.270 nan 0.000 0.422 115 R N 0.133 120.650 120.500 0.028 0.000 2.120 115 R HA -0.094 4.248 4.340 0.004 0.000 0.234 115 R C 2.133 178.447 176.300 0.023 0.000 1.123 115 R CA 1.458 57.576 56.100 0.030 0.000 0.975 115 R CB -0.416 29.896 30.300 0.020 0.000 0.866 115 R HN 0.283 nan 8.270 nan 0.000 0.446 116 G N 1.053 109.852 108.800 -0.002 0.000 2.421 116 G HA2 -0.166 3.797 3.960 0.004 0.000 0.217 116 G HA3 -0.166 3.797 3.960 0.004 0.000 0.217 116 G C 1.468 176.345 174.900 -0.038 0.000 1.143 116 G CA 0.248 45.332 45.100 -0.026 0.000 0.784 116 G HN 0.207 nan 8.290 nan 0.000 0.541 117 L N 0.280 121.480 121.223 -0.039 0.000 1.989 117 L HA -0.129 4.213 4.340 0.004 0.000 0.211 117 L C 3.044 179.956 176.870 0.069 0.000 1.071 117 L CA 0.952 55.751 54.840 -0.068 0.000 0.749 117 L CB -0.447 41.652 42.059 0.065 0.000 0.890 117 L HN 0.115 nan 8.230 nan 0.000 0.431 118 V N -0.231 119.768 119.914 0.141 0.000 2.252 118 V HA -0.343 3.779 4.120 0.004 0.000 0.249 118 V C 2.532 178.707 176.094 0.135 0.000 1.056 118 V CA 1.867 64.273 62.300 0.178 0.000 1.022 118 V CB -0.566 31.333 31.823 0.126 0.000 0.641 118 V HN 0.348 nan 8.190 nan 0.000 0.445 119 K N -0.322 120.127 120.400 0.082 0.000 2.034 119 K HA -0.249 4.073 4.320 0.004 0.000 0.214 119 K C 2.148 178.781 176.600 0.055 0.000 1.051 119 K CA 2.222 58.546 56.287 0.061 0.000 0.931 119 K CB -0.763 31.759 32.500 0.037 0.000 0.715 119 K HN 0.750 nan 8.250 nan 0.000 0.446 120 H N -1.234 117.784 119.070 -0.087 0.000 2.293 120 H HA -0.098 4.460 4.556 0.004 0.000 0.300 120 H C 1.714 176.990 175.328 -0.087 0.000 1.082 120 H CA 2.247 58.201 56.048 -0.158 0.000 1.308 120 H CB -0.281 29.279 29.762 -0.336 0.000 1.375 120 H HN 0.136 nan 8.280 nan 0.000 0.495 121 F N 1.124 121.095 119.950 0.036 0.000 2.134 121 F HA -0.072 4.457 4.527 0.004 0.000 0.299 121 F C 2.521 178.240 175.800 -0.135 0.000 1.097 121 F CA 1.539 59.510 58.000 -0.049 0.000 1.264 121 F CB -0.484 38.553 39.000 0.062 0.000 1.001 121 F HN 0.359 nan 8.300 nan 0.000 0.479 122 E N -0.249 120.005 120.200 0.090 0.000 2.107 122 E HA -0.110 4.242 4.350 0.004 0.000 0.191 122 E C 2.431 179.017 176.600 -0.024 0.000 0.982 122 E CA 0.815 57.194 56.400 -0.035 0.000 0.809 122 E CB -0.315 29.430 29.700 0.074 0.000 0.756 122 E HN 0.308 nan 8.360 nan 0.000 0.459 123 A N 1.315 124.125 122.820 -0.017 0.000 1.892 123 A HA -0.221 4.101 4.320 0.004 0.000 0.218 123 A C 2.166 179.714 177.584 -0.060 0.000 1.188 123 A CA 1.406 53.424 52.037 -0.031 0.000 0.631 123 A CB -0.646 18.326 19.000 -0.047 0.000 0.822 123 A HN 0.149 nan 8.150 nan 0.000 0.447 124 I N -0.482 120.022 120.570 -0.109 0.000 2.286 124 I HA -0.188 3.984 4.170 0.004 0.000 0.245 124 I C 2.930 179.005 176.117 -0.070 0.000 1.104 124 I CA 0.978 62.219 61.300 -0.098 0.000 1.397 124 I CB -0.344 37.580 38.000 -0.128 0.000 1.072 124 I HN 0.320 nan 8.210 nan 0.000 0.417 125 A N 0.518 123.287 122.820 -0.084 0.000 1.933 125 A HA -0.225 4.097 4.320 0.004 0.000 0.218 125 A C 1.955 179.513 177.584 -0.044 0.000 1.175 125 A CA 2.013 53.991 52.037 -0.099 0.000 0.628 125 A CB -0.573 18.270 19.000 -0.261 0.000 0.814 125 A HN 0.336 nan 8.150 nan 0.000 0.444 126 D N 0.055 120.475 120.400 0.032 0.000 2.144 126 D HA -0.031 4.611 4.640 0.004 0.000 0.200 126 D C 2.180 178.476 176.300 -0.008 0.000 0.978 126 D CA 1.475 55.538 54.000 0.105 0.000 0.833 126 D CB -0.373 40.511 40.800 0.139 0.000 0.961 126 D HN 0.431 nan 8.370 nan 0.000 0.470 127 A N 0.244 123.045 122.820 -0.032 0.000 1.968 127 A HA -0.057 4.265 4.320 0.004 0.000 0.217 127 A C 2.281 179.820 177.584 -0.076 0.000 1.169 127 A CA 1.011 53.023 52.037 -0.042 0.000 0.638 127 A CB -0.275 18.703 19.000 -0.036 0.000 0.812 127 A HN 0.199 nan 8.150 nan 0.000 0.446 128 V N -0.825 119.020 119.914 -0.115 0.000 3.263 128 V HA 0.068 4.191 4.120 0.004 0.000 0.248 128 V C 0.047 175.989 176.094 -0.253 0.000 1.145 128 V CA 0.701 62.920 62.300 -0.134 0.000 1.107 128 V CB -0.495 31.274 31.823 -0.091 0.000 0.797 128 V HN 0.598 nan 8.190 nan 0.000 0.467 129 K N 0.443 120.546 120.400 -0.494 0.000 3.451 129 K HA -0.217 4.106 4.320 0.004 0.000 0.273 129 K C -0.708 175.457 176.600 -0.725 0.000 0.944 129 K CA 0.541 56.131 56.287 -1.161 0.000 0.734 129 K CB -1.515 30.597 32.500 -0.648 0.000 1.437 129 K HN 0.337 nan 8.250 nan 0.000 0.454 130 L N -0.387 120.606 121.223 -0.383 0.000 2.434 130 L HA 0.461 4.803 4.340 0.004 0.000 0.260 130 L C -2.479 174.485 176.870 0.158 0.000 0.983 130 L CA -1.986 52.851 54.840 -0.004 0.000 0.820 130 L CB 1.965 44.013 42.059 -0.017 0.000 1.361 130 L HN -0.162 nan 8.230 nan 0.000 0.410 131 P HA 0.050 nan 4.420 nan 0.000 0.261 131 P C -1.182 176.203 177.300 0.142 0.000 1.173 131 P CA 0.231 63.457 63.100 0.210 0.000 0.760 131 P CB 0.354 32.142 31.700 0.147 0.000 0.783 132 V N 5.227 125.225 119.914 0.140 0.000 2.448 132 V HA 0.240 4.363 4.120 0.004 0.000 0.295 132 V C 0.088 176.215 176.094 0.054 0.000 1.025 132 V CA -0.627 61.727 62.300 0.089 0.000 0.859 132 V CB 2.276 34.146 31.823 0.079 0.000 0.988 132 V HN 0.171 nan 8.190 nan 0.000 0.431 133 V N 6.271 126.214 119.914 0.048 0.000 2.350 133 V HA 0.364 4.487 4.120 0.004 0.000 0.276 133 V C -0.064 176.050 176.094 0.032 0.000 1.028 133 V CA -0.620 61.699 62.300 0.032 0.000 0.860 133 V CB 1.376 33.235 31.823 0.059 0.000 0.990 133 V HN 0.532 nan 8.190 nan 0.000 0.453 134 L N 5.265 126.479 121.223 -0.016 0.000 2.439 134 L HA 0.323 4.665 4.340 0.004 0.000 0.269 134 L C -0.429 176.538 176.870 0.162 0.000 1.179 134 L CA 0.163 54.957 54.840 -0.076 0.000 0.828 134 L CB 0.167 42.129 42.059 -0.161 0.000 1.106 134 L HN 0.615 nan 8.230 nan 0.000 0.467 135 Y N 3.698 124.040 120.300 0.070 0.000 2.329 135 Y HA 0.399 4.951 4.550 0.004 0.000 0.328 135 Y C -0.704 175.293 175.900 0.161 0.000 0.992 135 Y CA -1.833 56.340 58.100 0.122 0.000 1.151 135 Y CB 1.221 39.757 38.460 0.127 0.000 1.150 135 Y HN 0.701 nan 8.280 nan 0.000 0.450 136 N N 4.529 123.419 118.700 0.317 0.000 2.443 136 N HA 0.475 5.217 4.740 0.004 0.000 0.269 136 N C -2.056 173.420 175.510 -0.058 0.000 0.985 136 N CA -0.314 52.783 53.050 0.077 0.000 0.921 136 N CB 1.611 40.187 38.487 0.149 0.000 1.195 136 N HN 0.401 nan 8.380 nan 0.000 0.492 137 V N 6.724 126.500 119.914 -0.231 0.000 2.558 137 V HA 0.463 4.586 4.120 0.004 0.000 0.261 137 V C -2.080 173.933 176.094 -0.134 0.000 0.958 137 V CA -1.710 60.480 62.300 -0.183 0.000 0.852 137 V CB 1.614 33.269 31.823 -0.281 0.000 1.067 137 V HN 0.597 nan 8.190 nan 0.000 0.468 138 P HA -0.100 nan 4.420 nan 0.000 0.220 138 P C 1.643 178.907 177.300 -0.060 0.000 1.148 138 P CA 1.845 64.898 63.100 -0.077 0.000 0.803 138 P CB 0.152 31.799 31.700 -0.087 0.000 0.782 139 S N -1.465 114.199 115.700 -0.060 0.000 2.603 139 S HA 0.019 4.491 4.470 0.004 0.000 0.229 139 S C 1.587 176.158 174.600 -0.049 0.000 0.972 139 S CA 0.463 58.637 58.200 -0.043 0.000 0.935 139 S CB -0.620 62.560 63.200 -0.033 0.000 0.769 139 S HN 0.137 nan 8.310 nan 0.000 0.536 140 R N 0.049 120.505 120.500 -0.073 0.000 2.509 140 R HA 0.183 4.525 4.340 0.004 0.000 0.297 140 R C 1.380 177.627 176.300 -0.089 0.000 0.951 140 R CA 0.891 56.933 56.100 -0.097 0.000 1.103 140 R CB 0.756 30.974 30.300 -0.137 0.000 1.283 140 R HN 0.645 nan 8.270 nan 0.000 0.534 141 T N -4.698 109.832 114.554 -0.041 0.000 2.993 141 T HA 0.147 4.500 4.350 0.004 0.000 0.260 141 T C 0.425 175.153 174.700 0.047 0.000 0.939 141 T CA -0.026 62.097 62.100 0.039 0.000 0.886 141 T CB 0.152 69.042 68.868 0.038 0.000 1.209 141 T HN 0.100 nan 8.240 nan 0.000 0.518 142 N N 1.251 119.957 118.700 0.010 0.000 2.741 142 N HA -0.143 4.599 4.740 0.004 0.000 0.251 142 N C -0.215 175.299 175.510 0.007 0.000 1.112 142 N CA 1.440 54.495 53.050 0.009 0.000 0.750 142 N CB -1.331 37.172 38.487 0.026 0.000 1.119 142 N HN 0.896 nan 8.380 nan 0.000 0.561 143 M N -4.735 114.866 119.600 0.003 0.000 2.683 143 M HA 0.658 5.140 4.480 0.004 0.000 0.274 143 M C -0.576 175.725 176.300 0.003 0.000 1.272 143 M CA -0.711 54.591 55.300 0.004 0.000 0.833 143 M CB 2.453 35.056 32.600 0.006 0.000 1.708 143 M HN -0.130 nan 8.290 nan 0.000 0.463 144 T N 0.238 114.806 114.554 0.023 0.000 2.883 144 T HA 0.739 5.091 4.350 0.004 0.000 0.296 144 T C -1.617 173.150 174.700 0.110 0.000 1.117 144 T CA -0.784 61.335 62.100 0.032 0.000 1.006 144 T CB 1.509 70.373 68.868 -0.007 0.000 1.191 144 T HN 0.655 nan 8.240 nan 0.000 0.508 145 I N 3.729 124.404 120.570 0.175 0.000 2.307 145 I HA 0.317 4.490 4.170 0.004 0.000 0.287 145 I C 0.535 176.826 176.117 0.288 0.000 1.054 145 I CA -0.849 60.595 61.300 0.241 0.000 1.218 145 I CB 1.003 39.174 38.000 0.284 0.000 1.398 145 I HN 0.504 nan 8.210 nan 0.000 0.475 146 E N 7.148 127.474 120.200 0.212 0.000 2.418 146 E HA 0.016 4.368 4.350 0.004 0.000 0.261 146 E C -1.561 175.121 176.600 0.136 0.000 1.070 146 E CA -1.428 55.094 56.400 0.203 0.000 0.931 146 E CB 0.405 30.176 29.700 0.118 0.000 0.954 146 E HN 0.304 nan 8.360 nan 0.000 0.439 147 P HA -0.216 nan 4.420 nan 0.000 0.215 147 P C 1.121 178.384 177.300 -0.061 0.000 1.157 147 P CA 1.554 64.589 63.100 -0.108 0.000 0.874 147 P CB 0.189 31.784 31.700 -0.175 0.000 0.790 148 E N -0.873 119.314 120.200 -0.022 0.000 2.204 148 E HA -0.132 4.221 4.350 0.004 0.000 0.195 148 E C 1.477 178.075 176.600 -0.004 0.000 0.990 148 E CA 1.515 57.903 56.400 -0.020 0.000 0.821 148 E CB -1.954 27.743 29.700 -0.004 0.000 0.750 148 E HN 0.235 nan 8.360 nan 0.000 0.477 149 T N 1.259 115.831 114.554 0.031 0.000 2.904 149 T HA -0.014 4.338 4.350 0.004 0.000 0.267 149 T C 2.119 176.838 174.700 0.031 0.000 1.059 149 T CA 1.052 63.188 62.100 0.060 0.000 1.137 149 T CB -0.112 68.823 68.868 0.112 0.000 0.879 149 T HN 0.032 nan 8.240 nan 0.000 0.467 150 V N 2.515 122.423 119.914 -0.009 0.000 2.358 150 V HA -0.194 3.928 4.120 0.004 0.000 0.246 150 V C 2.624 178.589 176.094 -0.215 0.000 1.047 150 V CA 1.927 64.170 62.300 -0.096 0.000 1.035 150 V CB -0.755 31.005 31.823 -0.106 0.000 0.658 150 V HN 0.693 nan 8.190 nan 0.000 0.452 151 E N 0.616 120.714 120.200 -0.170 0.000 2.051 151 E HA -0.214 4.139 4.350 0.004 0.000 0.192 151 E C 2.165 178.689 176.600 -0.128 0.000 0.991 151 E CA 1.748 58.037 56.400 -0.186 0.000 0.799 151 E CB -0.533 29.088 29.700 -0.131 0.000 0.748 151 E HN 0.521 nan 8.360 nan 0.000 0.449 152 I N 1.251 121.786 120.570 -0.059 0.000 2.118 152 I HA -0.313 3.860 4.170 0.004 0.000 0.241 152 I C 2.621 178.744 176.117 0.009 0.000 1.070 152 I CA 1.359 62.653 61.300 -0.009 0.000 1.327 152 I CB -0.287 37.729 38.000 0.026 0.000 1.034 152 I HN 0.126 nan 8.210 nan 0.000 0.405 153 L N 0.266 121.493 121.223 0.006 0.000 2.056 153 L HA -0.189 4.154 4.340 0.004 0.000 0.207 153 L C 2.741 179.626 176.870 0.024 0.000 1.078 153 L CA 1.628 56.496 54.840 0.046 0.000 0.749 153 L CB -0.653 41.431 42.059 0.042 0.000 0.901 153 L HN 0.380 nan 8.230 nan 0.000 0.433 154 S N -1.147 114.444 115.700 -0.182 0.000 2.500 154 S HA -0.245 4.228 4.470 0.004 0.000 0.239 154 S C 1.812 176.377 174.600 -0.058 0.000 0.989 154 S CA 1.009 59.032 58.200 -0.295 0.000 0.951 154 S CB -0.235 62.433 63.200 -0.886 0.000 0.759 154 S HN 0.408 nan 8.310 nan 0.000 0.523 155 Q N 0.372 120.158 119.800 -0.024 0.000 2.389 155 Q HA 0.125 4.468 4.340 0.004 0.000 0.204 155 Q C 0.636 176.669 176.000 0.055 0.000 0.944 155 Q CA 0.294 56.099 55.803 0.004 0.000 0.908 155 Q CB -0.034 28.699 28.738 -0.008 0.000 1.002 155 Q HN 0.700 nan 8.270 nan 0.000 0.493 156 H N 0.844 119.932 119.070 0.031 0.000 2.848 156 H HA -0.007 4.552 4.556 0.004 0.000 0.341 156 H C -1.717 173.634 175.328 0.038 0.000 1.060 156 H CA -1.298 54.786 56.048 0.060 0.000 1.444 156 H CB 1.332 31.160 29.762 0.110 0.000 1.446 156 H HN 0.080 nan 8.280 nan 0.000 0.583 157 P HA -0.142 nan 4.420 nan 0.000 0.220 157 P C 0.497 177.668 177.300 -0.215 0.000 1.148 157 P CA 1.302 64.257 63.100 -0.242 0.000 0.803 157 P CB 0.057 31.489 31.700 -0.446 0.000 0.782 158 Y N -0.827 119.680 120.300 0.346 0.000 2.478 158 Y HA 0.251 4.804 4.550 0.004 0.000 0.261 158 Y C 1.504 177.524 175.900 0.201 0.000 1.127 158 Y CA -0.129 58.127 58.100 0.260 0.000 1.288 158 Y CB -0.058 38.559 38.460 0.261 0.000 1.084 158 Y HN -0.177 nan 8.280 nan 0.000 0.530 159 I N 1.634 122.417 120.570 0.354 0.000 2.291 159 I HA 0.116 4.289 4.170 0.004 0.000 0.290 159 I C 0.652 176.956 176.117 0.311 0.000 1.050 159 I CA -0.308 61.145 61.300 0.255 0.000 1.245 159 I CB 0.978 39.103 38.000 0.207 0.000 1.405 159 I HN -0.070 nan 8.210 nan 0.000 0.478 160 V N 2.664 122.659 119.914 0.136 0.000 3.502 160 V HA 0.683 4.806 4.120 0.004 0.000 0.288 160 V C 0.426 176.160 176.094 -0.600 0.000 1.461 160 V CA 0.130 62.431 62.300 0.001 0.000 1.029 160 V CB 0.384 32.226 31.823 0.033 0.000 0.843 160 V HN 0.622 nan 8.190 nan 0.000 0.438 161 A N 0.596 122.944 122.820 -0.787 0.000 2.612 161 A HA 0.857 5.180 4.320 0.004 0.000 0.293 161 A C -1.980 175.261 177.584 -0.571 0.000 1.075 161 A CA -0.530 50.961 52.037 -0.910 0.000 0.680 161 A CB 2.207 21.068 19.000 -0.231 0.000 1.279 161 A HN 0.795 nan 8.150 nan 0.000 0.411 162 L N 0.644 121.640 121.223 -0.379 0.000 2.409 162 L HA 0.602 4.945 4.340 0.004 0.000 0.272 162 L C -0.337 176.606 176.870 0.120 0.000 0.980 162 L CA -0.311 54.549 54.840 0.033 0.000 0.826 162 L CB 1.704 43.914 42.059 0.252 0.000 1.268 162 L HN 0.695 nan 8.230 nan 0.000 0.407 163 K N 3.362 123.870 120.400 0.180 0.000 2.284 163 K HA 0.256 4.578 4.320 0.004 0.000 0.287 163 K C -1.093 175.661 176.600 0.257 0.000 1.081 163 K CA -0.323 56.062 56.287 0.162 0.000 0.910 163 K CB 0.538 32.999 32.500 -0.065 0.000 1.088 163 K HN 0.685 nan 8.250 nan 0.000 0.478 164 D N 3.972 124.489 120.400 0.195 0.000 2.460 164 D HA 0.240 4.882 4.640 0.004 0.000 0.232 164 D C -0.361 176.010 176.300 0.118 0.000 1.079 164 D CA -0.499 53.635 54.000 0.224 0.000 0.864 164 D CB 1.375 42.386 40.800 0.353 0.000 1.048 164 D HN 0.494 nan 8.370 nan 0.000 0.523 165 A N 3.253 126.155 122.820 0.136 0.000 2.545 165 A HA 0.150 4.472 4.320 0.004 0.000 0.277 165 A C 1.771 179.344 177.584 -0.018 0.000 1.301 165 A CA -0.268 51.813 52.037 0.072 0.000 0.935 165 A CB -0.099 18.999 19.000 0.163 0.000 1.093 165 A HN 0.551 nan 8.150 nan 0.000 0.519 166 T N 0.802 115.311 114.554 -0.075 0.000 2.737 166 T HA -0.197 4.156 4.350 0.004 0.000 0.269 166 T C 1.255 175.860 174.700 -0.158 0.000 1.040 166 T CA 1.937 63.917 62.100 -0.201 0.000 1.142 166 T CB -0.400 68.211 68.868 -0.428 0.000 0.861 166 T HN 0.747 nan 8.240 nan 0.000 0.456 167 N N 1.533 120.144 118.700 -0.149 0.000 2.710 167 N HA -0.160 4.583 4.740 0.004 0.000 0.249 167 N C -1.203 174.128 175.510 -0.297 0.000 1.059 167 N CA 0.888 53.803 53.050 -0.226 0.000 0.720 167 N CB -1.076 37.350 38.487 -0.100 0.000 0.983 167 N HN 0.457 nan 8.380 nan 0.000 0.544 168 D N -0.640 119.572 120.400 -0.313 0.000 2.469 168 D HA 0.220 4.863 4.640 0.004 0.000 0.251 168 D C 0.555 176.758 176.300 -0.161 0.000 1.173 168 D CA -0.570 53.327 54.000 -0.172 0.000 0.882 168 D CB -0.138 40.617 40.800 -0.076 0.000 1.129 168 D HN 0.023 nan 8.370 nan 0.000 0.549 169 F N 1.780 121.790 119.950 0.099 0.000 2.407 169 F HA 0.051 4.580 4.527 0.004 0.000 0.299 169 F C 2.086 177.918 175.800 0.053 0.000 1.097 169 F CA 0.572 58.607 58.000 0.058 0.000 1.422 169 F CB 0.030 39.038 39.000 0.014 0.000 1.067 169 F HN 0.432 nan 8.300 nan 0.000 0.539 170 E N -0.924 119.394 120.200 0.197 0.000 2.106 170 E HA -0.256 4.097 4.350 0.004 0.000 0.192 170 E C 1.852 178.535 176.600 0.138 0.000 0.984 170 E CA 1.331 57.814 56.400 0.139 0.000 0.806 170 E CB -0.429 29.337 29.700 0.110 0.000 0.750 170 E HN 0.562 nan 8.360 nan 0.000 0.458 171 Y N 1.267 121.581 120.300 0.023 0.000 2.242 171 Y HA -0.192 4.361 4.550 0.004 0.000 0.291 171 Y C 2.142 178.054 175.900 0.020 0.000 1.137 171 Y CA 0.946 59.057 58.100 0.017 0.000 1.181 171 Y CB -0.021 38.445 38.460 0.010 0.000 0.989 171 Y HN 0.043 nan 8.280 nan 0.000 0.527 172 L N 0.661 121.959 121.223 0.125 0.000 2.046 172 L HA -0.165 4.177 4.340 0.004 0.000 0.208 172 L C 2.136 178.965 176.870 -0.067 0.000 1.077 172 L CA 1.951 56.791 54.840 0.000 0.000 0.747 172 L CB -0.741 41.315 42.059 -0.006 0.000 0.896 172 L HN 0.138 nan 8.230 nan 0.000 0.432 173 E N 0.134 120.326 120.200 -0.013 0.000 2.110 173 E HA -0.222 4.130 4.350 0.004 0.000 0.193 173 E C 2.158 178.721 176.600 -0.062 0.000 0.988 173 E CA 1.428 57.812 56.400 -0.027 0.000 0.804 173 E CB -0.107 29.598 29.700 0.007 0.000 0.745 173 E HN 0.670 nan 8.360 nan 0.000 0.458 174 E N 0.046 120.195 120.200 -0.085 0.000 2.106 174 E HA -0.109 4.243 4.350 0.004 0.000 0.192 174 E C 2.165 178.659 176.600 -0.177 0.000 0.984 174 E CA 0.931 57.262 56.400 -0.115 0.000 0.806 174 E CB 0.124 29.762 29.700 -0.104 0.000 0.750 174 E HN 0.016 nan 8.360 nan 0.000 0.458 175 V N 2.202 121.951 119.914 -0.274 0.000 2.307 175 V HA -0.267 3.856 4.120 0.004 0.000 0.245 175 V C 2.099 178.114 176.094 -0.133 0.000 1.045 175 V CA 1.729 63.879 62.300 -0.249 0.000 1.024 175 V CB -0.503 31.134 31.823 -0.311 0.000 0.651 175 V HN 0.247 nan 8.190 nan 0.000 0.449 176 K N 0.724 121.067 120.400 -0.094 0.000 2.103 176 K HA -0.222 4.101 4.320 0.004 0.000 0.207 176 K C 1.948 178.515 176.600 -0.055 0.000 1.048 176 K CA 1.378 57.633 56.287 -0.054 0.000 0.930 176 K CB -0.417 32.057 32.500 -0.045 0.000 0.716 176 K HN 0.368 nan 8.250 nan 0.000 0.444 177 K N 0.657 121.018 120.400 -0.064 0.000 2.585 177 K HA -0.057 4.266 4.320 0.004 0.000 0.194 177 K C 1.716 178.280 176.600 -0.061 0.000 1.037 177 K CA 0.587 56.842 56.287 -0.054 0.000 0.964 177 K CB 0.057 32.528 32.500 -0.049 0.000 0.787 177 K HN 0.093 nan 8.250 nan 0.000 0.488 178 R N -0.017 120.435 120.500 -0.080 0.000 2.544 178 R HA 0.216 4.559 4.340 0.004 0.000 0.303 178 R C 0.095 176.324 176.300 -0.118 0.000 0.939 178 R CA -0.022 56.021 56.100 -0.095 0.000 1.102 178 R CB 0.623 30.854 30.300 -0.115 0.000 1.440 178 R HN 0.130 nan 8.270 nan 0.000 0.532 179 I N -3.403 117.103 120.570 -0.107 0.000 3.457 179 I HA 0.566 4.738 4.170 0.004 0.000 0.307 179 I C -1.465 174.629 176.117 -0.037 0.000 1.138 179 I CA -1.017 60.211 61.300 -0.119 0.000 0.974 179 I CB 2.113 40.007 38.000 -0.177 0.000 1.324 179 I HN -0.279 nan 8.210 nan 0.000 0.485 180 D N 0.997 121.399 120.400 0.004 0.000 2.454 180 D HA 0.235 4.878 4.640 0.004 0.000 0.247 180 D C 0.763 177.122 176.300 0.099 0.000 1.129 180 D CA -0.256 53.765 54.000 0.035 0.000 0.877 180 D CB 1.481 42.290 40.800 0.016 0.000 1.082 180 D HN 0.733 nan 8.370 nan 0.000 0.537 181 T N 1.224 115.835 114.554 0.095 0.000 3.077 181 T HA -0.120 4.233 4.350 0.004 0.000 0.269 181 T C 1.339 176.146 174.700 0.179 0.000 1.146 181 T CA 0.513 62.699 62.100 0.143 0.000 1.091 181 T CB -0.094 68.826 68.868 0.086 0.000 0.892 181 T HN 0.165 nan 8.240 nan 0.000 0.533 182 N N 2.106 120.854 118.700 0.079 0.000 2.166 182 N HA -0.053 4.689 4.740 0.004 0.000 0.186 182 N C 1.979 177.426 175.510 -0.105 0.000 1.019 182 N CA 1.734 54.774 53.050 -0.016 0.000 0.856 182 N CB -0.241 38.227 38.487 -0.032 0.000 0.993 182 N HN 0.751 nan 8.380 nan 0.000 0.426 183 S N -2.084 113.626 115.700 0.017 0.000 2.540 183 S HA 0.234 4.707 4.470 0.004 0.000 0.222 183 S C 0.048 174.748 174.600 0.167 0.000 1.008 183 S CA -0.620 57.593 58.200 0.023 0.000 0.939 183 S CB 0.109 63.322 63.200 0.021 0.000 0.865 183 S HN 0.141 nan 8.310 nan 0.000 0.499 184 F N 2.401 122.388 119.950 0.062 0.000 2.539 184 F HA 0.747 5.276 4.527 0.004 0.000 0.328 184 F C -0.293 175.506 175.800 -0.002 0.000 1.148 184 F CA -1.013 57.010 58.000 0.038 0.000 0.940 184 F CB 1.334 40.336 39.000 0.002 0.000 1.194 184 F HN 0.218 nan 8.300 nan 0.000 0.438 185 A N 6.531 129.037 122.820 -0.522 0.000 2.303 185 A HA 0.759 5.082 4.320 0.004 0.000 0.317 185 A C -1.341 175.767 177.584 -0.792 0.000 1.149 185 A CA -0.644 50.973 52.037 -0.700 0.000 0.822 185 A CB 0.805 19.159 19.000 -1.076 0.000 1.131 185 A HN 0.799 nan 8.150 nan 0.000 0.493 186 L N 2.389 123.247 121.223 -0.609 0.000 2.294 186 L HA 0.411 4.753 4.340 0.004 0.000 0.283 186 L C -1.523 175.155 176.870 -0.320 0.000 1.015 186 L CA -0.355 54.326 54.840 -0.265 0.000 0.831 186 L CB 0.825 42.937 42.059 0.087 0.000 1.217 186 L HN 0.694 nan 8.230 nan 0.000 0.420 187 Y N 1.145 121.432 120.300 -0.022 0.000 2.341 187 Y HA 0.285 4.838 4.550 0.004 0.000 0.338 187 Y C 0.681 176.402 175.900 -0.298 0.000 0.965 187 Y CA -0.613 57.415 58.100 -0.120 0.000 1.108 187 Y CB 2.092 40.481 38.460 -0.119 0.000 1.180 187 Y HN 0.484 nan 8.280 nan 0.000 0.458 188 S N 1.416 116.828 115.700 -0.480 0.000 2.560 188 S HA 0.259 4.732 4.470 0.004 0.000 0.284 188 S C 1.102 175.578 174.600 -0.206 0.000 1.327 188 S CA 0.213 57.972 58.200 -0.735 0.000 1.055 188 S CB 0.264 63.005 63.200 -0.764 0.000 0.868 188 S HN 1.002 nan 8.310 nan 0.000 0.506 189 G N 3.078 111.802 108.800 -0.126 0.000 3.502 189 G HA2 0.167 4.129 3.960 0.004 0.000 0.267 189 G HA3 0.167 4.129 3.960 0.004 0.000 0.267 189 G C 0.030 174.935 174.900 0.010 0.000 1.090 189 G CA -0.339 44.752 45.100 -0.015 0.000 0.795 189 G HN 0.650 nan 8.290 nan 0.000 0.535 190 N N 0.616 119.307 118.700 -0.016 0.000 2.558 190 N HA 0.136 4.879 4.740 0.004 0.000 0.285 190 N C -0.094 175.465 175.510 0.081 0.000 1.112 190 N CA -0.473 52.595 53.050 0.030 0.000 0.857 190 N CB 1.716 40.214 38.487 0.017 0.000 1.376 190 N HN -0.183 nan 8.380 nan 0.000 0.526 191 D N 0.968 121.443 120.400 0.124 0.000 2.190 191 D HA -0.193 4.450 4.640 0.004 0.000 0.200 191 D C 0.714 177.208 176.300 0.323 0.000 0.992 191 D CA 1.449 55.603 54.000 0.257 0.000 0.854 191 D CB 0.264 41.094 40.800 0.051 0.000 0.936 191 D HN 0.743 nan 8.370 nan 0.000 0.462 192 D N -0.366 120.163 120.400 0.214 0.000 2.339 192 D HA -0.087 4.555 4.640 0.004 0.000 0.217 192 D C 0.897 177.265 176.300 0.114 0.000 1.050 192 D CA 0.038 54.201 54.000 0.271 0.000 0.856 192 D CB -0.606 40.353 40.800 0.266 0.000 0.922 192 D HN 0.119 nan 8.370 nan 0.000 0.518 193 N N 0.632 119.389 118.700 0.096 0.000 2.235 193 N HA -0.073 4.669 4.740 0.004 0.000 0.209 193 N C 1.505 177.037 175.510 0.036 0.000 1.122 193 N CA 0.461 53.596 53.050 0.143 0.000 0.845 193 N CB -0.079 38.587 38.487 0.298 0.000 1.004 193 N HN 0.204 nan 8.380 nan 0.000 0.499 194 V N -2.156 117.645 119.914 -0.188 0.000 2.427 194 V HA -0.142 3.980 4.120 0.004 0.000 0.248 194 V C 2.131 177.828 176.094 -0.662 0.000 1.051 194 V CA 1.506 63.485 62.300 -0.536 0.000 1.048 194 V CB -1.121 30.272 31.823 -0.717 0.000 0.666 194 V HN 0.161 nan 8.190 nan 0.000 0.456 195 V N 0.478 120.070 119.914 -0.537 0.000 2.332 195 V HA -0.284 3.838 4.120 0.004 0.000 0.248 195 V C 2.540 178.495 176.094 -0.232 0.000 1.055 195 V CA 2.876 64.954 62.300 -0.369 0.000 1.038 195 V CB -0.366 31.231 31.823 -0.376 0.000 0.651 195 V HN 0.774 nan 8.190 nan 0.000 0.450 196 E N -1.793 118.266 120.200 -0.235 0.000 2.158 196 E HA -0.174 4.178 4.350 0.004 0.000 0.191 196 E C 2.031 178.537 176.600 -0.156 0.000 0.982 196 E CA 1.070 57.281 56.400 -0.315 0.000 0.823 196 E CB -0.272 29.023 29.700 -0.676 0.000 0.766 196 E HN 0.817 nan 8.360 nan 0.000 0.468 197 Y N -0.159 120.134 120.300 -0.012 0.000 2.181 197 Y HA -0.301 4.251 4.550 0.004 0.000 0.288 197 Y C 1.882 177.896 175.900 0.189 0.000 1.146 197 Y CA 1.759 59.975 58.100 0.193 0.000 1.164 197 Y CB -0.060 38.507 38.460 0.178 0.000 0.982 197 Y HN 0.164 nan 8.280 nan 0.000 0.515 198 Y N -0.015 120.420 120.300 0.225 0.000 2.181 198 Y HA -0.295 4.258 4.550 0.005 0.000 0.288 198 Y C 2.583 178.484 175.900 0.002 0.000 1.146 198 Y CA 1.477 59.645 58.100 0.112 0.000 1.164 198 Y CB -1.384 37.100 38.460 0.040 0.000 0.982 198 Y HN 0.309 nan 8.280 nan 0.000 0.515 199 Q N 0.486 120.348 119.800 0.104 0.000 2.436 199 Q HA -0.087 4.255 4.340 0.004 0.000 0.209 199 Q C 1.386 177.363 176.000 -0.040 0.000 0.965 199 Q CA 0.872 56.675 55.803 -0.000 0.000 0.910 199 Q CB 0.035 28.735 28.738 -0.063 0.000 0.980 199 Q HN 0.362 nan 8.270 nan 0.000 0.491 200 R N -1.320 119.150 120.500 -0.050 0.000 2.432 200 R HA 0.188 4.531 4.340 0.004 0.000 0.260 200 R C 0.373 176.633 176.300 -0.066 0.000 0.935 200 R CA 0.518 56.564 56.100 -0.090 0.000 1.080 200 R CB 1.003 31.214 30.300 -0.149 0.000 1.155 200 R HN 0.382 nan 8.270 nan 0.000 0.531 201 G N 0.151 108.946 108.800 -0.008 0.000 2.148 201 G HA2 -0.202 3.760 3.960 0.004 0.000 0.203 201 G HA3 -0.202 3.760 3.960 0.004 0.000 0.203 201 G C 0.367 175.293 174.900 0.043 0.000 0.993 201 G CA -0.432 44.673 45.100 0.008 0.000 0.661 201 G HN 0.470 nan 8.290 nan 0.000 0.518 202 G N -0.735 108.143 108.800 0.129 0.000 2.614 202 G HA2 0.434 4.396 3.960 0.004 0.000 0.239 202 G HA3 0.434 4.396 3.960 0.004 0.000 0.239 202 G C 0.658 175.685 174.900 0.212 0.000 1.240 202 G CA 0.186 45.468 45.100 0.303 0.000 0.842 202 G HN 0.236 nan 8.290 nan 0.000 0.584 203 Q N -0.278 119.531 119.800 0.016 0.000 2.392 203 Q HA 0.360 4.703 4.340 0.004 0.000 0.203 203 Q C 1.227 177.231 176.000 0.006 0.000 0.917 203 Q CA 0.943 56.657 55.803 -0.148 0.000 0.939 203 Q CB 0.771 29.115 28.738 -0.657 0.000 1.063 203 Q HN 0.982 nan 8.270 nan 0.000 0.516 204 G N -1.536 107.392 108.800 0.214 0.000 2.403 204 G HA2 0.237 4.199 3.960 0.004 0.000 0.223 204 G HA3 0.237 4.199 3.960 0.004 0.000 0.223 204 G C -1.927 173.210 174.900 0.395 0.000 1.287 204 G CA -0.202 45.021 45.100 0.205 0.000 0.982 204 G HN 0.146 nan 8.290 nan 0.000 0.471 205 V N 0.144 120.232 119.914 0.290 0.000 2.969 205 V HA 0.689 4.811 4.120 0.004 0.000 0.304 205 V C -1.185 174.988 176.094 0.132 0.000 1.192 205 V CA -0.841 61.584 62.300 0.210 0.000 0.962 205 V CB 1.731 33.713 31.823 0.265 0.000 1.045 205 V HN 0.816 nan 8.190 nan 0.000 0.428 206 I N 5.333 125.932 120.570 0.048 0.000 2.307 206 I HA 0.494 4.666 4.170 0.004 0.000 0.289 206 I C 0.114 176.224 176.117 -0.012 0.000 1.021 206 I CA 0.028 61.301 61.300 -0.046 0.000 1.224 206 I CB 1.612 39.528 38.000 -0.140 0.000 1.376 206 I HN 0.620 nan 8.210 nan 0.000 0.470 207 S N 4.628 120.333 115.700 0.009 0.000 2.482 207 S HA 0.445 4.918 4.470 0.004 0.000 0.303 207 S C 0.687 175.275 174.600 -0.020 0.000 1.091 207 S CA -0.673 57.563 58.200 0.060 0.000 1.057 207 S CB 1.868 65.193 63.200 0.209 0.000 1.031 207 S HN 0.359 nan 8.310 nan 0.000 0.485 208 V N 5.127 125.015 119.914 -0.043 0.000 2.273 208 V HA -0.004 4.118 4.120 0.004 0.000 0.242 208 V C 2.205 178.243 176.094 -0.093 0.000 1.035 208 V CA 1.296 63.562 62.300 -0.057 0.000 1.013 208 V CB -0.616 31.179 31.823 -0.046 0.000 0.652 208 V HN 0.891 nan 8.190 nan 0.000 0.452 209 I N 1.096 121.545 120.570 -0.201 0.000 2.567 209 I HA -0.139 4.033 4.170 0.004 0.000 0.257 209 I C 2.226 178.233 176.117 -0.183 0.000 1.184 209 I CA 1.362 62.506 61.300 -0.259 0.000 1.451 209 I CB -0.559 37.153 38.000 -0.480 0.000 1.089 209 I HN 0.202 nan 8.210 nan 0.000 0.441 210 A N -0.111 122.623 122.820 -0.143 0.000 2.216 210 A HA -0.144 4.179 4.320 0.004 0.000 0.214 210 A C 1.999 179.638 177.584 0.092 0.000 1.160 210 A CA 1.098 53.151 52.037 0.027 0.000 0.725 210 A CB -0.906 18.164 19.000 0.117 0.000 0.784 210 A HN 0.525 nan 8.150 nan 0.000 0.472 211 N N -0.033 118.718 118.700 0.085 0.000 2.272 211 N HA -0.148 4.594 4.740 0.004 0.000 0.185 211 N C 1.547 177.298 175.510 0.402 0.000 1.014 211 N CA 2.103 55.286 53.050 0.223 0.000 0.870 211 N CB 0.088 38.681 38.487 0.177 0.000 0.975 211 N HN 0.633 nan 8.380 nan 0.000 0.433 212 V N -1.908 118.174 119.914 0.279 0.000 3.480 212 V HA 0.265 4.388 4.120 0.004 0.000 0.263 212 V C 0.976 177.335 176.094 0.442 0.000 1.442 212 V CA -0.037 62.471 62.300 0.347 0.000 1.053 212 V CB -0.088 31.792 31.823 0.095 0.000 0.846 212 V HN 0.137 nan 8.190 nan 0.000 0.440 213 I N -1.720 119.028 120.570 0.296 0.000 3.158 213 I HA 0.523 4.696 4.170 0.004 0.000 0.344 213 I C -1.137 175.120 176.117 0.234 0.000 1.459 213 I CA -1.842 59.642 61.300 0.306 0.000 0.956 213 I CB 0.906 39.068 38.000 0.269 0.000 1.793 213 I HN -0.037 nan 8.210 nan 0.000 0.522 214 P HA -0.270 nan 4.420 nan 0.000 0.216 214 P C 1.528 178.897 177.300 0.115 0.000 1.153 214 P CA 1.642 64.808 63.100 0.110 0.000 0.858 214 P CB 0.238 31.911 31.700 -0.046 0.000 0.789 215 K N 0.604 121.047 120.400 0.072 0.000 2.026 215 K HA -0.158 4.165 4.320 0.004 0.000 0.208 215 K C 2.169 178.862 176.600 0.155 0.000 1.048 215 K CA 1.659 57.991 56.287 0.075 0.000 0.929 215 K CB -0.198 32.328 32.500 0.043 0.000 0.713 215 K HN 0.091 nan 8.250 nan 0.000 0.439 216 E N -0.190 120.149 120.200 0.232 0.000 2.216 216 E HA -0.156 4.196 4.350 0.004 0.000 0.192 216 E C 1.961 178.771 176.600 0.350 0.000 0.988 216 E CA 0.596 57.166 56.400 0.282 0.000 0.834 216 E CB -0.483 29.431 29.700 0.357 0.000 0.772 216 E HN 0.266 nan 8.360 nan 0.000 0.479 217 F N 2.431 122.479 119.950 0.163 0.000 2.146 217 F HA -0.130 4.399 4.527 0.004 0.000 0.298 217 F C 2.602 178.521 175.800 0.198 0.000 1.096 217 F CA 1.636 59.742 58.000 0.176 0.000 1.275 217 F CB -0.316 38.766 39.000 0.138 0.000 1.008 217 F HN 0.034 nan 8.300 nan 0.000 0.480 218 Q N 0.510 120.430 119.800 0.200 0.000 2.119 218 Q HA -0.061 4.282 4.340 0.004 0.000 0.201 218 Q C 2.045 178.125 176.000 0.133 0.000 0.972 218 Q CA 1.854 57.724 55.803 0.113 0.000 0.847 218 Q CB -0.616 28.165 28.738 0.072 0.000 0.903 218 Q HN 0.325 nan 8.270 nan 0.000 0.433 219 A N 0.065 122.966 122.820 0.135 0.000 1.969 219 A HA -0.078 4.245 4.320 0.004 0.000 0.218 219 A C 1.994 179.647 177.584 0.116 0.000 1.169 219 A CA 1.203 53.309 52.037 0.116 0.000 0.635 219 A CB -0.707 18.358 19.000 0.109 0.000 0.810 219 A HN 0.468 nan 8.150 nan 0.000 0.445 220 L N -1.505 119.803 121.223 0.142 0.000 2.017 220 L HA -0.167 4.176 4.340 0.004 0.000 0.208 220 L C 2.316 179.257 176.870 0.119 0.000 1.073 220 L CA 2.391 57.318 54.840 0.145 0.000 0.745 220 L CB -0.785 41.379 42.059 0.173 0.000 0.894 220 L HN 0.546 nan 8.230 nan 0.000 0.432 221 Y N 0.398 120.676 120.300 -0.036 0.000 2.097 221 Y HA -0.318 4.234 4.550 0.004 0.000 0.282 221 Y C 2.282 178.087 175.900 -0.160 0.000 1.152 221 Y CA 2.246 60.209 58.100 -0.228 0.000 1.136 221 Y CB -0.390 37.862 38.460 -0.346 0.000 0.975 221 Y HN 0.315 nan 8.280 nan 0.000 0.498 222 D N 0.167 120.568 120.400 0.002 0.000 2.178 222 D HA -0.182 4.460 4.640 0.004 0.000 0.201 222 D C 2.251 178.483 176.300 -0.112 0.000 0.980 222 D CA 1.320 55.288 54.000 -0.053 0.000 0.842 222 D CB -0.502 40.331 40.800 0.054 0.000 0.948 222 D HN 0.532 nan 8.370 nan 0.000 0.472 223 A N 1.274 124.057 122.820 -0.062 0.000 1.858 223 A HA -0.253 4.070 4.320 0.004 0.000 0.216 223 A C 2.171 179.706 177.584 -0.082 0.000 1.190 223 A CA 2.331 54.345 52.037 -0.039 0.000 0.617 223 A CB -0.649 18.360 19.000 0.016 0.000 0.827 223 A HN 0.299 nan 8.150 nan 0.000 0.443 224 Q N -1.013 118.713 119.800 -0.123 0.000 2.172 224 Q HA -0.098 4.244 4.340 0.004 0.000 0.200 224 Q C 1.814 177.685 176.000 -0.215 0.000 0.964 224 Q CA 1.845 57.572 55.803 -0.127 0.000 0.855 224 Q CB -0.530 28.173 28.738 -0.058 0.000 0.918 224 Q HN 0.517 nan 8.270 nan 0.000 0.444 225 Q N 0.744 120.313 119.800 -0.385 0.000 2.170 225 Q HA -0.010 4.332 4.340 0.004 0.000 0.203 225 Q C 1.584 177.474 176.000 -0.184 0.000 0.976 225 Q CA 1.913 57.493 55.803 -0.372 0.000 0.858 225 Q CB -0.356 28.060 28.738 -0.536 0.000 0.907 225 Q HN 0.515 nan 8.270 nan 0.000 0.433 226 S N -1.620 113.996 115.700 -0.139 0.000 2.561 226 S HA 0.228 4.700 4.470 0.004 0.000 0.225 226 S C 1.139 175.704 174.600 -0.059 0.000 0.977 226 S CA 0.631 58.785 58.200 -0.077 0.000 0.926 226 S CB 0.336 63.505 63.200 -0.053 0.000 0.769 226 S HN 0.629 nan 8.310 nan 0.000 0.533 227 G N 0.627 109.387 108.800 -0.066 0.000 2.192 227 G HA2 -0.158 3.804 3.960 0.004 0.000 0.193 227 G HA3 -0.158 3.804 3.960 0.004 0.000 0.193 227 G C -0.056 174.824 174.900 -0.033 0.000 0.999 227 G CA -0.539 44.534 45.100 -0.046 0.000 0.659 227 G HN 0.385 nan 8.290 nan 0.000 0.503 228 L N 0.957 122.161 121.223 -0.032 0.000 2.421 228 L HA 0.542 4.885 4.340 0.004 0.000 0.263 228 L C 0.282 177.148 176.870 -0.006 0.000 1.122 228 L CA -0.815 54.017 54.840 -0.013 0.000 0.804 228 L CB 0.854 42.910 42.059 -0.005 0.000 1.150 228 L HN 0.131 nan 8.230 nan 0.000 0.457 229 D N 1.690 122.093 120.400 0.006 0.000 2.317 229 D HA 0.218 4.860 4.640 0.004 0.000 0.252 229 D C 0.460 176.783 176.300 0.038 0.000 1.174 229 D CA -0.177 53.832 54.000 0.014 0.000 0.866 229 D CB 0.911 41.718 40.800 0.011 0.000 1.127 229 D HN 0.436 nan 8.370 nan 0.000 0.467 230 I N 0.879 121.478 120.570 0.049 0.000 4.025 230 I HA 0.208 4.381 4.170 0.004 0.000 0.336 230 I C 1.604 177.790 176.117 0.114 0.000 1.390 230 I CA -0.515 60.841 61.300 0.094 0.000 1.099 230 I CB 0.166 38.236 38.000 0.117 0.000 1.049 230 I HN 0.339 nan 8.210 nan 0.000 0.394 231 Q N 2.065 121.904 119.800 0.065 0.000 2.061 231 Q HA -0.217 4.125 4.340 0.004 0.000 0.204 231 Q C 1.374 177.463 176.000 0.149 0.000 0.984 231 Q CA 2.534 58.376 55.803 0.064 0.000 0.846 231 Q CB 0.105 28.857 28.738 0.023 0.000 0.902 231 Q HN 0.572 nan 8.270 nan 0.000 0.421 232 D N -0.323 120.152 120.400 0.124 0.000 2.183 232 D HA -0.144 4.498 4.640 0.004 0.000 0.205 232 D C 1.790 178.184 176.300 0.157 0.000 0.962 232 D CA 0.748 54.826 54.000 0.131 0.000 0.849 232 D CB -0.180 40.670 40.800 0.084 0.000 0.978 232 D HN 0.396 nan 8.370 nan 0.000 0.488 233 Q N -0.043 119.850 119.800 0.155 0.000 2.197 233 Q HA -0.204 4.138 4.340 0.004 0.000 0.207 233 Q C 1.935 178.070 176.000 0.224 0.000 0.984 233 Q CA 1.114 57.014 55.803 0.163 0.000 0.869 233 Q CB -0.207 28.621 28.738 0.150 0.000 0.906 233 Q HN 0.290 nan 8.270 nan 0.000 0.426 234 F N 0.499 120.512 119.950 0.105 0.000 2.456 234 F HA 0.001 4.531 4.527 0.003 0.000 0.298 234 F C 1.711 177.584 175.800 0.122 0.000 1.104 234 F CA 0.802 58.878 58.000 0.127 0.000 1.435 234 F CB 0.144 39.206 39.000 0.103 0.000 1.078 234 F HN -0.093 nan 8.300 nan 0.000 0.546 235 K N 0.978 121.427 120.400 0.082 0.000 2.059 235 K HA -0.175 4.147 4.320 0.004 0.000 0.212 235 K C -0.711 175.800 176.600 -0.148 0.000 1.050 235 K CA 2.373 58.645 56.287 -0.025 0.000 0.927 235 K CB -1.476 31.072 32.500 0.080 0.000 0.714 235 K HN 0.259 nan 8.250 nan 0.000 0.447 236 P HA -0.111 nan 4.420 nan 0.000 0.218 236 P C 0.989 178.238 177.300 -0.085 0.000 1.149 236 P CA 1.183 64.318 63.100 0.059 0.000 0.817 236 P CB 0.028 31.868 31.700 0.234 0.000 0.785 237 I N -0.706 119.692 120.570 -0.287 0.000 2.226 237 I HA -0.156 4.016 4.170 0.004 0.000 0.245 237 I C 2.559 178.284 176.117 -0.653 0.000 1.100 237 I CA 1.733 62.686 61.300 -0.578 0.000 1.374 237 I CB -1.383 36.353 38.000 -0.440 0.000 1.057 237 I HN -0.012 nan 8.210 nan 0.000 0.413 238 G N 0.357 108.578 108.800 -0.964 0.000 2.442 238 G HA2 -0.247 3.716 3.960 0.004 0.000 0.219 238 G HA3 -0.247 3.716 3.960 0.004 0.000 0.219 238 G C 1.669 176.451 174.900 -0.196 0.000 1.141 238 G CA 1.524 46.315 45.100 -0.515 0.000 0.763 238 G HN 0.290 nan 8.290 nan 0.000 0.554 239 T N 0.850 115.300 114.554 -0.173 0.000 2.746 239 T HA -0.116 4.237 4.350 0.004 0.000 0.267 239 T C 2.222 176.868 174.700 -0.090 0.000 1.039 239 T CA 1.206 63.259 62.100 -0.078 0.000 1.142 239 T CB -0.205 68.645 68.868 -0.030 0.000 0.866 239 T HN 0.153 nan 8.240 nan 0.000 0.444 240 L N 0.957 122.083 121.223 -0.162 0.000 2.056 240 L HA 0.088 4.430 4.340 0.004 0.000 0.207 240 L C 2.112 178.899 176.870 -0.139 0.000 1.078 240 L CA 1.532 56.274 54.840 -0.164 0.000 0.749 240 L CB -0.779 41.083 42.059 -0.329 0.000 0.901 240 L HN 0.242 nan 8.230 nan 0.000 0.433 241 L N -1.029 120.096 121.223 -0.163 0.000 2.042 241 L HA -0.217 4.126 4.340 0.004 0.000 0.210 241 L C 2.462 179.310 176.870 -0.036 0.000 1.076 241 L CA 1.446 56.231 54.840 -0.092 0.000 0.749 241 L CB -0.722 41.309 42.059 -0.047 0.000 0.893 241 L HN 0.241 nan 8.230 nan 0.000 0.432 242 S N -0.086 115.600 115.700 -0.024 0.000 2.399 242 S HA -0.178 4.295 4.470 0.004 0.000 0.231 242 S C 2.172 176.766 174.600 -0.010 0.000 1.022 242 S CA 1.160 59.359 58.200 -0.002 0.000 0.983 242 S CB -0.311 62.894 63.200 0.008 0.000 0.803 242 S HN 0.515 nan 8.310 nan 0.000 0.480 243 A N 1.011 123.816 122.820 -0.024 0.000 1.930 243 A HA 0.047 4.370 4.320 0.004 0.000 0.217 243 A C 1.996 179.566 177.584 -0.024 0.000 1.175 243 A CA 0.987 53.011 52.037 -0.021 0.000 0.627 243 A CB -0.524 18.463 19.000 -0.022 0.000 0.815 243 A HN 0.415 nan 8.150 nan 0.000 0.443 244 L N -0.559 120.643 121.223 -0.034 0.000 2.465 244 L HA 0.049 4.391 4.340 0.004 0.000 0.224 244 L C 2.317 179.177 176.870 -0.016 0.000 1.145 244 L CA 1.444 56.264 54.840 -0.034 0.000 0.834 244 L CB -0.323 41.705 42.059 -0.051 0.000 0.944 244 L HN 0.278 nan 8.230 nan 0.000 0.451 245 S N -1.860 113.836 115.700 -0.008 0.000 2.481 245 S HA -0.103 4.370 4.470 0.004 0.000 0.231 245 S C 1.952 176.555 174.600 0.005 0.000 0.996 245 S CA 0.872 59.074 58.200 0.003 0.000 0.942 245 S CB -0.244 62.962 63.200 0.009 0.000 0.768 245 S HN 0.370 nan 8.310 nan 0.000 0.520 246 V N 0.624 120.539 119.914 0.002 0.000 2.688 246 V HA -0.060 4.062 4.120 0.004 0.000 0.256 246 V C 0.469 176.568 176.094 0.010 0.000 1.084 246 V CA 1.664 63.967 62.300 0.005 0.000 1.103 246 V CB -0.064 31.760 31.823 0.002 0.000 0.688 246 V HN 0.431 nan 8.190 nan 0.000 0.480 247 D N -2.538 117.869 120.400 0.012 0.000 2.692 247 D HA 0.299 4.941 4.640 0.004 0.000 0.303 247 D C -0.745 175.564 176.300 0.014 0.000 1.278 247 D CA -0.609 53.400 54.000 0.015 0.000 0.852 247 D CB 1.434 42.248 40.800 0.024 0.000 1.375 247 D HN 0.024 nan 8.370 nan 0.000 0.453 248 I N 2.078 122.655 120.570 0.013 0.000 2.598 248 I HA 0.021 4.193 4.170 0.004 0.000 0.284 248 I C 1.320 177.447 176.117 0.016 0.000 1.140 248 I CA 0.037 61.343 61.300 0.010 0.000 1.420 248 I CB 0.091 38.092 38.000 0.002 0.000 1.387 248 I HN 0.188 nan 8.210 nan 0.000 0.553 249 N N 9.123 127.831 118.700 0.014 0.000 2.412 249 N HA 0.035 4.777 4.740 0.004 0.000 0.254 249 N C -1.875 173.648 175.510 0.021 0.000 1.232 249 N CA -0.924 52.136 53.050 0.018 0.000 0.880 249 N CB 1.052 39.548 38.487 0.014 0.000 1.076 249 N HN 0.351 nan 8.380 nan 0.000 0.458 250 P HA 0.193 nan 4.420 nan 0.000 0.249 250 P C 1.127 178.470 177.300 0.071 0.000 1.583 250 P CA -0.023 63.100 63.100 0.039 0.000 0.988 250 P CB 0.026 31.748 31.700 0.037 0.000 1.530 251 I N 0.947 121.560 120.570 0.072 0.000 2.208 251 I HA -0.163 4.009 4.170 0.004 0.000 0.245 251 I C -0.619 175.592 176.117 0.158 0.000 1.097 251 I CA 1.785 63.155 61.300 0.116 0.000 1.363 251 I CB -1.596 36.449 38.000 0.075 0.000 1.051 251 I HN 0.082 nan 8.210 nan 0.000 0.413 252 P HA -0.075 nan 4.420 nan 0.000 0.216 252 P C 1.839 179.116 177.300 -0.039 0.000 1.156 252 P CA 0.887 63.999 63.100 0.021 0.000 0.855 252 P CB 0.068 31.766 31.700 -0.003 0.000 0.786 253 I N 0.208 120.765 120.570 -0.021 0.000 2.335 253 I HA -0.222 3.950 4.170 0.004 0.000 0.251 253 I C 1.695 177.770 176.117 -0.069 0.000 1.129 253 I CA 1.751 63.021 61.300 -0.049 0.000 1.402 253 I CB -0.565 37.419 38.000 -0.025 0.000 1.069 253 I HN -0.190 nan 8.210 nan 0.000 0.424 254 K N 0.139 120.534 120.400 -0.007 0.000 2.283 254 K HA -0.016 4.306 4.320 0.004 0.000 0.202 254 K C 2.057 178.511 176.600 -0.243 0.000 1.048 254 K CA 0.942 57.240 56.287 0.019 0.000 0.948 254 K CB -0.215 32.418 32.500 0.222 0.000 0.742 254 K HN 0.431 nan 8.250 nan 0.000 0.458 255 A N 1.229 123.684 122.820 -0.608 0.000 1.969 255 A HA -0.097 4.226 4.320 0.004 0.000 0.218 255 A C 1.989 179.256 177.584 -0.529 0.000 1.169 255 A CA 1.118 52.491 52.037 -1.106 0.000 0.635 255 A CB -0.323 18.139 19.000 -0.897 0.000 0.810 255 A HN 0.150 nan 8.150 nan 0.000 0.445 256 L N -0.558 120.462 121.223 -0.338 0.000 2.202 256 L HA -0.072 4.270 4.340 0.004 0.000 0.205 256 L C 2.937 179.664 176.870 -0.237 0.000 1.083 256 L CA 1.515 56.187 54.840 -0.279 0.000 0.790 256 L CB -0.951 40.942 42.059 -0.277 0.000 0.942 256 L HN 0.587 nan 8.230 nan 0.000 0.452 257 T N -2.413 112.044 114.554 -0.162 0.000 2.777 257 T HA -0.171 4.182 4.350 0.004 0.000 0.266 257 T C 2.113 176.716 174.700 -0.162 0.000 1.040 257 T CA 1.395 63.436 62.100 -0.098 0.000 1.141 257 T CB -0.623 68.223 68.868 -0.036 0.000 0.868 257 T HN 0.410 nan 8.240 nan 0.000 0.444 258 S N 0.966 116.592 115.700 -0.124 0.000 2.368 258 S HA -0.184 4.288 4.470 0.004 0.000 0.225 258 S C 1.954 176.467 174.600 -0.146 0.000 1.030 258 S CA 0.957 59.098 58.200 -0.099 0.000 0.999 258 S CB -1.202 61.998 63.200 0.001 0.000 0.844 258 S HN 0.494 nan 8.310 nan 0.000 0.459 259 Y N 2.452 122.561 120.300 -0.319 0.000 2.256 259 Y HA 0.100 4.652 4.550 0.004 0.000 0.288 259 Y C 1.838 177.507 175.900 -0.385 0.000 1.155 259 Y CA 0.688 58.598 58.100 -0.317 0.000 1.203 259 Y CB -0.408 37.849 38.460 -0.339 0.000 0.980 259 Y HN 0.255 nan 8.280 nan 0.000 0.530 260 L N -1.014 119.874 121.223 -0.557 0.000 2.591 260 L HA 0.160 4.503 4.340 0.004 0.000 0.228 260 L C 1.564 177.808 176.870 -1.044 0.000 1.133 260 L CA 0.876 55.211 54.840 -0.841 0.000 0.880 260 L CB -0.769 40.703 42.059 -0.978 0.000 1.033 260 L HN 0.471 nan 8.230 nan 0.000 0.450 261 G N -0.061 108.301 108.800 -0.731 0.000 2.141 261 G HA2 -0.279 3.683 3.960 0.004 0.000 0.231 261 G HA3 -0.279 3.683 3.960 0.004 0.000 0.231 261 G C -0.071 174.545 174.900 -0.474 0.000 0.984 261 G CA -0.506 44.265 45.100 -0.547 0.000 0.660 261 G HN 0.187 nan 8.290 nan 0.000 0.525 262 F N 1.889 121.695 119.950 -0.240 0.000 2.499 262 F HA 0.572 5.101 4.527 0.004 0.000 0.353 262 F C 1.243 176.960 175.800 -0.138 0.000 1.196 262 F CA -0.409 57.454 58.000 -0.228 0.000 1.244 262 F CB 0.344 39.087 39.000 -0.429 0.000 1.577 262 F HN 0.959 nan 8.300 nan 0.000 0.614 263 G N 2.075 110.918 108.800 0.072 0.000 2.795 263 G HA2 -0.219 3.743 3.960 0.004 0.000 0.664 263 G HA3 -0.219 3.743 3.960 0.004 0.000 0.664 263 G C -0.529 174.409 174.900 0.062 0.000 1.381 263 G CA -1.209 43.932 45.100 0.068 0.000 0.853 263 G HN 0.448 nan 8.290 nan 0.000 0.545 264 N N -0.964 117.796 118.700 0.100 0.000 2.408 264 N HA 0.360 5.103 4.740 0.004 0.000 0.260 264 N C 0.074 175.698 175.510 0.190 0.000 1.242 264 N CA -0.452 52.665 53.050 0.113 0.000 0.959 264 N CB 0.240 38.787 38.487 0.100 0.000 1.201 264 N HN 0.543 nan 8.380 nan 0.000 0.511 265 Y N 1.269 121.584 120.300 0.024 0.000 2.576 265 Y HA 0.105 4.658 4.550 0.004 0.000 0.348 265 Y C -0.380 175.550 175.900 0.049 0.000 1.212 265 Y CA -0.106 58.009 58.100 0.024 0.000 1.683 265 Y CB -1.028 37.432 38.460 0.000 0.000 1.484 265 Y HN 0.369 nan 8.280 nan 0.000 0.477 266 E N 4.144 124.425 120.200 0.136 0.000 2.340 266 E HA 0.596 4.948 4.350 0.004 0.000 0.273 266 E C -1.623 175.069 176.600 0.153 0.000 0.891 266 E CA -0.990 55.432 56.400 0.037 0.000 0.757 266 E CB 2.423 32.202 29.700 0.132 0.000 1.231 266 E HN 0.409 nan 8.360 nan 0.000 0.439 267 L N 1.345 122.593 121.223 0.041 0.000 2.388 267 L HA 0.526 4.868 4.340 0.004 0.000 0.264 267 L C -0.466 176.415 176.870 0.017 0.000 0.998 267 L CA -0.646 54.262 54.840 0.112 0.000 0.817 267 L CB 2.100 44.173 42.059 0.024 0.000 1.338 267 L HN 0.304 nan 8.230 nan 0.000 0.414 268 R N 1.898 122.425 120.500 0.046 0.000 2.349 268 R HA 0.541 4.883 4.340 0.004 0.000 0.299 268 R C -0.745 175.528 176.300 -0.044 0.000 1.027 268 R CA -0.661 55.386 56.100 -0.089 0.000 0.958 268 R CB 0.758 30.973 30.300 -0.141 0.000 1.047 268 R HN 0.560 nan 8.270 nan 0.000 0.468 269 L N 6.263 127.445 121.223 -0.068 0.000 2.514 269 L HA 0.051 4.394 4.340 0.004 0.000 0.280 269 L C -1.023 175.826 176.870 -0.035 0.000 1.223 269 L CA -0.951 53.859 54.840 -0.049 0.000 0.864 269 L CB 0.606 42.632 42.059 -0.055 0.000 1.118 269 L HN 0.657 nan 8.230 nan 0.000 0.494 270 P HA 0.042 nan 4.420 nan 0.000 0.245 270 P C 0.354 177.637 177.300 -0.028 0.000 1.206 270 P CA 0.361 63.442 63.100 -0.032 0.000 0.781 270 P CB 0.346 32.025 31.700 -0.035 0.000 0.994 271 L N 0.676 121.888 121.223 -0.017 0.000 2.473 271 L HA 0.198 4.540 4.340 0.004 0.000 0.268 271 L C 0.736 177.588 176.870 -0.031 0.000 1.215 271 L CA -0.264 54.569 54.840 -0.012 0.000 0.823 271 L CB 0.444 42.512 42.059 0.015 0.000 1.099 271 L HN -0.151 nan 8.230 nan 0.000 0.483 272 V N -1.838 118.052 119.914 -0.040 0.000 3.049 272 V HA 0.575 4.698 4.120 0.004 0.000 0.309 272 V C -0.120 175.910 176.094 -0.107 0.000 1.148 272 V CA -0.926 61.329 62.300 -0.075 0.000 0.990 272 V CB 1.605 33.389 31.823 -0.065 0.000 1.039 272 V HN 0.819 nan 8.190 nan 0.000 0.430 273 S N 2.776 118.345 115.700 -0.218 0.000 2.593 273 S HA 0.570 5.043 4.470 0.004 0.000 0.269 273 S C 0.025 174.530 174.600 -0.158 0.000 1.334 273 S CA -0.520 57.438 58.200 -0.404 0.000 1.015 273 S CB 0.756 63.405 63.200 -0.918 0.000 0.912 273 S HN 0.863 nan 8.310 nan 0.000 0.541 274 L N 1.736 122.984 121.223 0.041 0.000 2.516 274 L HA 0.164 4.507 4.340 0.004 0.000 0.288 274 L C 0.977 177.885 176.870 0.063 0.000 1.246 274 L CA 0.742 55.651 54.840 0.115 0.000 0.844 274 L CB -0.607 41.591 42.059 0.230 0.000 1.106 274 L HN 0.823 nan 8.230 nan 0.000 0.509 275 E N 0.984 121.206 120.200 0.038 0.000 2.369 275 E HA 0.002 4.355 4.350 0.004 0.000 0.255 275 E C 0.582 177.207 176.600 0.042 0.000 1.172 275 E CA -0.484 55.929 56.400 0.023 0.000 0.932 275 E CB 0.504 30.208 29.700 0.006 0.000 1.040 275 E HN 0.521 nan 8.360 nan 0.000 0.454 276 D N 0.415 120.831 120.400 0.027 0.000 2.106 276 D HA -0.179 4.464 4.640 0.004 0.000 0.191 276 D C 1.735 178.041 176.300 0.011 0.000 0.997 276 D CA 1.755 55.770 54.000 0.025 0.000 0.834 276 D CB -0.499 40.309 40.800 0.012 0.000 0.956 276 D HN 0.388 nan 8.370 nan 0.000 0.448 277 T N 1.339 115.896 114.554 0.005 0.000 2.652 277 T HA -0.148 4.205 4.350 0.004 0.000 0.267 277 T C 1.363 176.059 174.700 -0.008 0.000 1.039 277 T CA 1.510 63.607 62.100 -0.004 0.000 1.153 277 T CB -0.329 68.537 68.868 -0.002 0.000 0.863 277 T HN 0.106 nan 8.240 nan 0.000 0.428 278 D N 0.639 121.041 120.400 0.003 0.000 2.178 278 D HA -0.042 4.600 4.640 0.004 0.000 0.202 278 D C 2.289 178.580 176.300 -0.015 0.000 0.974 278 D CA 1.017 55.016 54.000 -0.001 0.000 0.841 278 D CB -0.475 40.334 40.800 0.015 0.000 0.953 278 D HN 0.340 nan 8.370 nan 0.000 0.478 279 T N 0.661 115.215 114.554 0.001 0.000 2.777 279 T HA -0.152 4.201 4.350 0.004 0.000 0.266 279 T C 1.906 176.525 174.700 -0.134 0.000 1.040 279 T CA 1.244 63.316 62.100 -0.047 0.000 1.141 279 T CB 0.054 68.945 68.868 0.039 0.000 0.868 279 T HN -0.028 nan 8.240 nan 0.000 0.444 280 K N 1.211 121.553 120.400 -0.096 0.000 2.025 280 K HA -0.007 4.316 4.320 0.004 0.000 0.207 280 K C 2.116 178.648 176.600 -0.114 0.000 1.049 280 K CA 1.013 57.227 56.287 -0.121 0.000 0.933 280 K CB -0.964 31.496 32.500 -0.067 0.000 0.714 280 K HN 0.142 nan 8.250 nan 0.000 0.438 281 V N 1.313 121.185 119.914 -0.071 0.000 2.282 281 V HA -0.288 3.835 4.120 0.004 0.000 0.249 281 V C 2.380 178.437 176.094 -0.062 0.000 1.057 281 V CA 2.079 64.348 62.300 -0.051 0.000 1.032 281 V CB -0.494 31.311 31.823 -0.031 0.000 0.645 281 V HN 0.375 nan 8.190 nan 0.000 0.447 282 L N -0.559 120.613 121.223 -0.084 0.000 2.017 282 L HA -0.206 4.136 4.340 0.004 0.000 0.208 282 L C 2.891 179.698 176.870 -0.106 0.000 1.073 282 L CA 1.847 56.636 54.840 -0.086 0.000 0.745 282 L CB -0.324 41.669 42.059 -0.110 0.000 0.894 282 L HN 0.299 nan 8.230 nan 0.000 0.432 283 R N -0.287 120.071 120.500 -0.236 0.000 2.081 283 R HA -0.204 4.138 4.340 0.004 0.000 0.235 283 R C 2.075 178.307 176.300 -0.114 0.000 1.131 283 R CA 1.642 57.508 56.100 -0.390 0.000 0.960 283 R CB -0.242 29.478 30.300 -0.966 0.000 0.856 283 R HN 0.464 nan 8.270 nan 0.000 0.436 284 E N -0.374 119.774 120.200 -0.087 0.000 2.077 284 E HA -0.148 4.205 4.350 0.004 0.000 0.193 284 E C 1.886 178.516 176.600 0.051 0.000 0.989 284 E CA 1.700 58.102 56.400 0.004 0.000 0.800 284 E CB 0.006 29.697 29.700 -0.016 0.000 0.746 284 E HN 0.289 nan 8.360 nan 0.000 0.452 285 T N 0.292 114.870 114.554 0.040 0.000 2.759 285 T HA -0.215 4.137 4.350 0.004 0.000 0.269 285 T C 1.530 176.303 174.700 0.121 0.000 1.042 285 T CA 1.395 63.529 62.100 0.058 0.000 1.140 285 T CB -0.386 68.500 68.868 0.030 0.000 0.864 285 T HN 0.316 nan 8.240 nan 0.000 0.455 286 Y N 2.360 122.687 120.300 0.044 0.000 2.133 286 Y HA -0.151 4.401 4.550 0.004 0.000 0.287 286 Y C 2.103 178.114 175.900 0.185 0.000 1.134 286 Y CA 1.495 59.669 58.100 0.124 0.000 1.133 286 Y CB -0.440 38.085 38.460 0.108 0.000 0.987 286 Y HN 0.083 nan 8.280 nan 0.000 0.502 287 D N -0.383 120.130 120.400 0.188 0.000 2.133 287 D HA -0.194 4.448 4.640 0.004 0.000 0.195 287 D C 2.074 178.345 176.300 -0.049 0.000 0.997 287 D CA 2.135 56.169 54.000 0.055 0.000 0.840 287 D CB -0.546 40.356 40.800 0.170 0.000 0.947 287 D HN 0.422 nan 8.370 nan 0.000 0.452 288 T N 0.505 115.063 114.554 0.006 0.000 2.788 288 T HA -0.144 4.208 4.350 0.004 0.000 0.268 288 T C 1.659 176.345 174.700 -0.023 0.000 1.044 288 T CA 0.624 62.721 62.100 -0.005 0.000 1.139 288 T CB -0.387 68.496 68.868 0.025 0.000 0.867 288 T HN 0.154 nan 8.240 nan 0.000 0.454 289 F N 2.511 122.374 119.950 -0.145 0.000 2.134 289 F HA -0.073 4.456 4.527 0.004 0.000 0.299 289 F C 2.044 177.733 175.800 -0.185 0.000 1.097 289 F CA 1.183 59.091 58.000 -0.154 0.000 1.264 289 F CB -0.187 38.715 39.000 -0.162 0.000 1.001 289 F HN -0.135 nan 8.300 nan 0.000 0.479 290 K N 1.097 121.222 120.400 -0.458 0.000 2.057 290 K HA 0.020 4.343 4.320 0.004 0.000 0.207 290 K C 1.029 177.413 176.600 -0.359 0.000 1.049 290 K CA 0.993 56.977 56.287 -0.506 0.000 0.931 290 K CB -1.297 30.962 32.500 -0.401 0.000 0.714 290 K HN 0.269 nan 8.250 nan 0.000 0.440 291 A N 1.496 124.172 122.820 -0.239 0.000 2.545 291 A HA 0.468 4.790 4.320 0.004 0.000 0.297 291 A C 0.523 177.998 177.584 -0.182 0.000 1.340 291 A CA 0.711 52.649 52.037 -0.165 0.000 1.016 291 A CB -0.617 18.325 19.000 -0.098 0.000 1.122 291 A HN 0.376 nan 8.150 nan 0.000 0.537 292 G N 0.000 108.680 108.800 -0.200 0.000 5.446 292 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 292 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 292 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925