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 3efz_1_B DATA FIRST_RESID 30 DATA SEQUENCE SEGAYRAKLA DMVGNYKDVI KVLTESSDFX XXSLILLLAG SLRNRVTSIR DATA SEQUENCE NSLKSIKSQE EKLRKEKSLN NEFIQVIEDI KRDFEESILL ESEDVIRIID DATA SEQUENCE DNLLMYSEEG ARAFCIKLKG DLMRYKAEIL KDEEKNQCIK QAVEFYEDAL DATA SEQUENCE QRERSFLEKY PSDPLYLATI LNYTILKYDL LGNPEGAMKF ANRAIQAAEN DATA SEQUENCE SRXDSEQFSE NTEKLLKILR DNVSQWEQG 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.599 174.600 -0.002 0.000 1.055 30 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 30 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 31 E N 0.791 120.987 120.200 -0.007 0.000 1.986 31 E HA 0.549 4.899 4.350 0.001 0.000 0.264 31 E C 1.168 177.814 176.600 0.077 0.000 1.023 31 E CA 0.270 56.696 56.400 0.044 0.000 0.834 31 E CB 0.347 30.088 29.700 0.068 0.000 1.111 31 E HN 0.496 nan 8.360 nan 0.000 0.417 32 G N 2.410 111.246 108.800 0.060 0.000 2.650 32 G HA2 -0.112 3.849 3.960 0.001 0.000 0.214 32 G HA3 -0.112 3.849 3.960 0.001 0.000 0.214 32 G C 1.301 176.244 174.900 0.073 0.000 1.136 32 G CA 0.551 45.688 45.100 0.062 0.000 0.789 32 G HN 0.550 nan 8.290 nan 0.000 0.536 33 A N 0.152 123.020 122.820 0.080 0.000 1.929 33 A HA 0.026 4.346 4.320 0.001 0.000 0.216 33 A C 2.030 179.671 177.584 0.095 0.000 1.176 33 A CA 1.281 53.362 52.037 0.072 0.000 0.628 33 A CB -0.542 18.496 19.000 0.064 0.000 0.816 33 A HN 0.414 nan 8.150 nan 0.000 0.444 34 Y N 0.641 120.940 120.300 -0.000 0.000 2.145 34 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 34 Y C 2.932 178.828 175.900 -0.006 0.000 1.145 34 Y CA 3.156 61.255 58.100 -0.003 0.000 1.148 34 Y CB -0.389 38.070 38.460 -0.001 0.000 0.981 34 Y HN 0.348 nan 8.280 nan 0.000 0.507 35 R N 0.321 120.944 120.500 0.204 0.000 2.148 35 R HA 0.064 4.405 4.340 0.001 0.000 0.227 35 R C 2.238 178.546 176.300 0.014 0.000 1.103 35 R CA 1.447 57.607 56.100 0.101 0.000 0.983 35 R CB -1.815 28.548 30.300 0.106 0.000 0.874 35 R HN 0.579 nan 8.270 nan 0.000 0.451 36 A N 1.117 123.946 122.820 0.016 0.000 1.970 36 A HA -0.017 4.303 4.320 0.001 0.000 0.216 36 A C 2.236 179.795 177.584 -0.041 0.000 1.170 36 A CA 1.784 53.817 52.037 -0.006 0.000 0.645 36 A CB -0.223 18.782 19.000 0.010 0.000 0.816 36 A HN 0.543 nan 8.150 nan 0.000 0.447 37 K N 0.673 121.028 120.400 -0.075 0.000 2.025 37 K HA -0.098 4.223 4.320 0.001 0.000 0.207 37 K C 1.689 178.195 176.600 -0.156 0.000 1.049 37 K CA 1.927 58.145 56.287 -0.115 0.000 0.933 37 K CB -0.677 31.733 32.500 -0.150 0.000 0.714 37 K HN 0.458 nan 8.250 nan 0.000 0.438 38 L N -1.408 119.682 121.223 -0.222 0.000 2.313 38 L HA 0.371 4.711 4.340 0.001 0.000 0.214 38 L C 2.172 178.950 176.870 -0.153 0.000 1.119 38 L CA 1.470 56.181 54.840 -0.215 0.000 0.809 38 L CB -0.922 40.977 42.059 -0.268 0.000 0.933 38 L HN 0.096 nan 8.230 nan 0.000 0.449 39 A N 0.080 122.838 122.820 -0.103 0.000 2.015 39 A HA -0.147 4.173 4.320 0.001 0.000 0.219 39 A C 1.893 179.440 177.584 -0.062 0.000 1.163 39 A CA 1.677 53.672 52.037 -0.069 0.000 0.646 39 A CB -0.619 18.359 19.000 -0.036 0.000 0.806 39 A HN 0.492 nan 8.150 nan 0.000 0.448 40 D N -0.989 119.374 120.400 -0.062 0.000 2.183 40 D HA -0.067 4.573 4.640 0.001 0.000 0.203 40 D C 1.852 178.121 176.300 -0.052 0.000 0.969 40 D CA 1.046 55.023 54.000 -0.039 0.000 0.842 40 D CB -0.256 40.528 40.800 -0.027 0.000 0.957 40 D HN 0.474 nan 8.370 nan 0.000 0.484 41 M N 0.124 119.659 119.600 -0.109 0.000 2.117 41 M HA -0.141 4.339 4.480 0.001 0.000 0.262 41 M C 1.995 178.118 176.300 -0.295 0.000 1.065 41 M CA 0.912 56.109 55.300 -0.172 0.000 1.114 41 M CB 0.140 32.600 32.600 -0.234 0.000 1.361 41 M HN -0.166 nan 8.290 nan 0.000 0.408 42 V N -0.155 119.602 119.914 -0.261 0.000 2.295 42 V HA -0.227 3.893 4.120 0.001 0.000 0.246 42 V C 2.461 178.523 176.094 -0.052 0.000 1.049 42 V CA 2.185 64.360 62.300 -0.208 0.000 1.024 42 V CB -1.594 30.148 31.823 -0.136 0.000 0.648 42 V HN 0.698 nan 8.190 nan 0.000 0.447 43 G N -0.327 108.462 108.800 -0.019 0.000 2.442 43 G HA2 -0.349 3.612 3.960 0.001 0.000 0.219 43 G HA3 -0.349 3.612 3.960 0.001 0.000 0.219 43 G C 1.506 176.457 174.900 0.084 0.000 1.141 43 G CA 1.028 46.147 45.100 0.032 0.000 0.763 43 G HN 0.558 nan 8.290 nan 0.000 0.554 44 N N -0.559 118.201 118.700 0.099 0.000 2.069 44 N HA -0.175 4.565 4.740 0.001 0.000 0.191 44 N C 1.964 177.655 175.510 0.302 0.000 1.031 44 N CA 1.256 54.418 53.050 0.186 0.000 0.852 44 N CB -0.211 38.390 38.487 0.189 0.000 1.018 44 N HN 0.299 nan 8.380 nan 0.000 0.423 45 Y N 1.599 121.932 120.300 0.055 0.000 2.097 45 Y HA -0.153 4.398 4.550 0.002 0.000 0.282 45 Y C 2.666 178.600 175.900 0.057 0.000 1.152 45 Y CA 1.035 59.169 58.100 0.056 0.000 1.136 45 Y CB -1.022 37.461 38.460 0.039 0.000 0.975 45 Y HN 0.101 nan 8.280 nan 0.000 0.498 46 K N 0.263 120.794 120.400 0.219 0.000 2.034 46 K HA -0.294 4.026 4.320 0.001 0.000 0.214 46 K C 1.849 178.510 176.600 0.101 0.000 1.051 46 K CA 2.300 58.662 56.287 0.125 0.000 0.931 46 K CB -0.427 32.124 32.500 0.084 0.000 0.715 46 K HN 0.252 nan 8.250 nan 0.000 0.446 47 D N -0.355 120.114 120.400 0.115 0.000 2.144 47 D HA -0.130 4.511 4.640 0.001 0.000 0.199 47 D C 1.812 178.172 176.300 0.099 0.000 0.984 47 D CA 0.992 55.048 54.000 0.093 0.000 0.834 47 D CB 0.159 41.034 40.800 0.124 0.000 0.955 47 D HN 0.066 nan 8.370 nan 0.000 0.465 48 V N 0.366 120.403 119.914 0.204 0.000 2.255 48 V HA -0.260 3.861 4.120 0.001 0.000 0.247 48 V C 2.479 178.635 176.094 0.104 0.000 1.051 48 V CA 1.592 64.060 62.300 0.281 0.000 1.018 48 V CB -0.407 31.539 31.823 0.205 0.000 0.641 48 V HN 0.305 nan 8.190 nan 0.000 0.445 49 I N -0.874 119.737 120.570 0.069 0.000 2.252 49 I HA -0.233 3.937 4.170 0.001 0.000 0.245 49 I C 2.550 178.670 176.117 0.005 0.000 1.102 49 I CA 1.526 62.848 61.300 0.037 0.000 1.385 49 I CB -0.384 37.641 38.000 0.042 0.000 1.064 49 I HN 0.244 nan 8.210 nan 0.000 0.414 50 K N 0.321 120.715 120.400 -0.009 0.000 2.009 50 K HA -0.186 4.135 4.320 0.001 0.000 0.210 50 K C 2.083 178.627 176.600 -0.093 0.000 1.049 50 K CA 1.753 58.019 56.287 -0.036 0.000 0.929 50 K CB -0.349 32.132 32.500 -0.032 0.000 0.714 50 K HN 0.128 nan 8.250 nan 0.000 0.440 51 V N 1.985 121.768 119.914 -0.219 0.000 2.255 51 V HA -0.263 3.857 4.120 0.001 0.000 0.247 51 V C 2.279 178.231 176.094 -0.237 0.000 1.051 51 V CA 1.726 63.779 62.300 -0.411 0.000 1.018 51 V CB -0.468 30.674 31.823 -1.133 0.000 0.641 51 V HN 0.319 nan 8.190 nan 0.000 0.445 52 L N -0.684 120.451 121.223 -0.147 0.000 2.261 52 L HA -0.168 4.172 4.340 0.001 0.000 0.216 52 L C 2.361 179.339 176.870 0.179 0.000 1.114 52 L CA 1.769 56.653 54.840 0.073 0.000 0.777 52 L CB -0.503 41.617 42.059 0.102 0.000 0.910 52 L HN 0.384 nan 8.230 nan 0.000 0.440 53 T N -1.907 112.693 114.554 0.076 0.000 2.978 53 T HA 0.043 4.393 4.350 0.001 0.000 0.248 53 T C 1.415 176.138 174.700 0.038 0.000 1.018 53 T CA 0.276 62.409 62.100 0.056 0.000 1.026 53 T CB 0.485 69.371 68.868 0.031 0.000 1.032 53 T HN 0.295 nan 8.240 nan 0.000 0.485 54 E N 0.207 120.422 120.200 0.025 0.000 2.473 54 E HA 0.222 4.573 4.350 0.001 0.000 0.204 54 E C 1.603 178.215 176.600 0.020 0.000 0.994 54 E CA 0.030 56.436 56.400 0.009 0.000 0.945 54 E CB 0.540 30.234 29.700 -0.011 0.000 0.990 54 E HN 0.137 nan 8.360 nan 0.000 0.493 55 S N 0.466 116.209 115.700 0.073 0.000 2.501 55 S HA 0.037 4.508 4.470 0.001 0.000 0.220 55 S C 0.975 175.689 174.600 0.190 0.000 0.997 55 S CA -0.106 58.168 58.200 0.123 0.000 0.919 55 S CB 0.329 63.583 63.200 0.090 0.000 0.778 55 S HN 0.068 nan 8.310 nan 0.000 0.523 56 S N 1.360 117.108 115.700 0.080 0.000 2.576 56 S HA 0.021 4.492 4.470 0.001 0.000 0.272 56 S C 0.580 175.104 174.600 -0.126 0.000 1.352 56 S CA -0.276 57.792 58.200 -0.220 0.000 1.021 56 S CB 0.307 63.342 63.200 -0.275 0.000 0.887 56 S HN 0.257 nan 8.310 nan 0.000 0.542 57 D N 1.209 121.501 120.400 -0.179 0.000 2.350 57 D HA 0.166 4.807 4.640 0.001 0.000 0.213 57 D C -0.090 175.899 176.300 -0.518 0.000 1.031 57 D CA 0.566 54.357 54.000 -0.348 0.000 0.861 57 D CB 0.121 40.626 40.800 -0.492 0.000 0.926 57 D HN 0.340 nan 8.370 nan 0.000 0.520 63 L N 1.202 122.422 121.223 -0.004 0.000 2.141 63 L HA -0.020 4.320 4.340 0.001 0.000 0.209 63 L C 2.128 178.996 176.870 -0.003 0.000 1.094 63 L CA 1.018 55.857 54.840 -0.002 0.000 0.763 63 L CB -0.364 41.692 42.059 -0.006 0.000 0.908 63 L HN 0.674 nan 8.230 nan 0.000 0.437 64 I N -0.116 120.449 120.570 -0.009 0.000 2.394 64 I HA -0.239 3.932 4.170 0.001 0.000 0.251 64 I C 2.150 178.271 176.117 0.007 0.000 1.136 64 I CA 1.507 62.802 61.300 -0.008 0.000 1.425 64 I CB -0.036 37.952 38.000 -0.020 0.000 1.079 64 I HN 0.091 nan 8.210 nan 0.000 0.425 65 L N -1.083 120.151 121.223 0.018 0.000 2.179 65 L HA -0.110 4.231 4.340 0.001 0.000 0.208 65 L C 2.303 179.201 176.870 0.047 0.000 1.096 65 L CA 0.451 55.321 54.840 0.051 0.000 0.779 65 L CB -0.620 41.480 42.059 0.069 0.000 0.922 65 L HN 0.280 nan 8.230 nan 0.000 0.443 66 L N -0.034 121.207 121.223 0.029 0.000 2.017 66 L HA -0.214 4.126 4.340 0.001 0.000 0.208 66 L C 2.305 179.183 176.870 0.013 0.000 1.073 66 L CA 1.694 56.547 54.840 0.022 0.000 0.745 66 L CB -0.521 41.547 42.059 0.015 0.000 0.894 66 L HN 0.121 nan 8.230 nan 0.000 0.432 67 L N -0.164 121.063 121.223 0.007 0.000 2.046 67 L HA -0.091 4.250 4.340 0.001 0.000 0.208 67 L C 2.531 179.399 176.870 -0.004 0.000 1.077 67 L CA 2.047 56.886 54.840 -0.002 0.000 0.747 67 L CB -1.044 41.012 42.059 -0.005 0.000 0.896 67 L HN 0.303 nan 8.230 nan 0.000 0.432 68 A N -0.518 122.306 122.820 0.006 0.000 1.883 68 A HA -0.142 4.179 4.320 0.001 0.000 0.217 68 A C 2.346 179.929 177.584 -0.000 0.000 1.186 68 A CA 1.827 53.867 52.037 0.005 0.000 0.624 68 A CB -1.664 17.351 19.000 0.024 0.000 0.822 68 A HN 0.536 nan 8.150 nan 0.000 0.444 69 G N -0.932 107.877 108.800 0.015 0.000 2.433 69 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 69 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 69 G C 1.962 176.840 174.900 -0.035 0.000 1.186 69 G CA 1.634 46.739 45.100 0.009 0.000 0.779 69 G HN 0.649 nan 8.290 nan 0.000 0.543 70 S N -0.049 115.636 115.700 -0.026 0.000 2.387 70 S HA -0.039 4.431 4.470 0.001 0.000 0.230 70 S C 2.393 176.954 174.600 -0.065 0.000 1.035 70 S CA 1.252 59.428 58.200 -0.040 0.000 1.014 70 S CB -0.258 62.932 63.200 -0.017 0.000 0.836 70 S HN 0.307 nan 8.310 nan 0.000 0.466 71 L N 0.697 121.889 121.223 -0.051 0.000 2.179 71 L HA 0.056 4.397 4.340 0.001 0.000 0.208 71 L C 3.072 179.903 176.870 -0.066 0.000 1.096 71 L CA 0.782 55.590 54.840 -0.054 0.000 0.779 71 L CB -0.456 41.581 42.059 -0.037 0.000 0.922 71 L HN 0.284 nan 8.230 nan 0.000 0.443 72 R N 0.721 121.178 120.500 -0.073 0.000 2.081 72 R HA -0.153 4.188 4.340 0.001 0.000 0.235 72 R C 1.812 178.021 176.300 -0.153 0.000 1.131 72 R CA 1.540 57.595 56.100 -0.076 0.000 0.960 72 R CB -0.470 29.785 30.300 -0.075 0.000 0.856 72 R HN 0.408 nan 8.270 nan 0.000 0.436 73 N N 0.633 119.162 118.700 -0.285 0.000 2.135 73 N HA -0.150 4.590 4.740 0.001 0.000 0.186 73 N C 1.815 177.102 175.510 -0.371 0.000 1.027 73 N CA 1.206 53.864 53.050 -0.654 0.000 0.849 73 N CB -0.453 37.571 38.487 -0.773 0.000 1.002 73 N HN 0.270 nan 8.380 nan 0.000 0.425 74 R N 1.039 121.434 120.500 -0.174 0.000 2.113 74 R HA -0.101 4.239 4.340 0.001 0.000 0.244 74 R C 1.762 178.017 176.300 -0.075 0.000 1.142 74 R CA 1.504 57.553 56.100 -0.085 0.000 0.953 74 R CB -0.554 29.701 30.300 -0.075 0.000 0.860 74 R HN -0.029 nan 8.270 nan 0.000 0.438 75 V N 0.707 120.581 119.914 -0.066 0.000 2.407 75 V HA -0.223 3.898 4.120 0.001 0.000 0.248 75 V C 2.174 178.233 176.094 -0.059 0.000 1.055 75 V CA 2.323 64.603 62.300 -0.034 0.000 1.049 75 V CB -0.445 31.405 31.823 0.044 0.000 0.662 75 V HN 0.573 nan 8.190 nan 0.000 0.455 76 T N -0.525 114.010 114.554 -0.031 0.000 2.746 76 T HA -0.169 4.182 4.350 0.001 0.000 0.267 76 T C 2.105 176.822 174.700 0.029 0.000 1.039 76 T CA 1.823 63.908 62.100 -0.025 0.000 1.142 76 T CB -0.239 68.669 68.868 0.068 0.000 0.866 76 T HN 0.496 nan 8.240 nan 0.000 0.444 77 S N 1.068 116.821 115.700 0.089 0.000 2.383 77 S HA 0.050 4.520 4.470 0.001 0.000 0.227 77 S C 2.051 176.685 174.600 0.056 0.000 1.026 77 S CA 0.718 58.991 58.200 0.121 0.000 0.981 77 S CB -0.388 62.910 63.200 0.163 0.000 0.818 77 S HN 0.417 nan 8.310 nan 0.000 0.472 78 I N 1.307 121.872 120.570 -0.008 0.000 2.179 78 I HA -0.196 3.975 4.170 0.001 0.000 0.242 78 I C 2.703 178.862 176.117 0.071 0.000 1.088 78 I CA 1.215 62.513 61.300 -0.004 0.000 1.357 78 I CB -0.300 37.608 38.000 -0.152 0.000 1.051 78 I HN 0.201 nan 8.210 nan 0.000 0.409 79 R N 1.191 121.662 120.500 -0.049 0.000 2.081 79 R HA -0.241 4.099 4.340 0.001 0.000 0.235 79 R C 2.089 178.363 176.300 -0.042 0.000 1.131 79 R CA 2.234 58.271 56.100 -0.106 0.000 0.960 79 R CB -0.331 29.752 30.300 -0.362 0.000 0.856 79 R HN 0.333 nan 8.270 nan 0.000 0.436 80 N N 0.034 118.726 118.700 -0.013 0.000 2.120 80 N HA -0.170 4.570 4.740 0.001 0.000 0.188 80 N C 1.671 177.206 175.510 0.042 0.000 1.024 80 N CA 1.880 54.938 53.050 0.014 0.000 0.852 80 N CB -0.090 38.417 38.487 0.034 0.000 1.003 80 N HN 0.295 nan 8.380 nan 0.000 0.424 81 S N -0.466 115.285 115.700 0.085 0.000 2.474 81 S HA -0.045 4.425 4.470 0.001 0.000 0.235 81 S C 1.584 176.213 174.600 0.048 0.000 0.997 81 S CA 0.650 58.910 58.200 0.099 0.000 0.949 81 S CB -0.405 62.919 63.200 0.206 0.000 0.766 81 S HN 0.381 nan 8.310 nan 0.000 0.517 82 L N 1.207 122.459 121.223 0.048 0.000 2.607 82 L HA 0.227 4.568 4.340 0.001 0.000 0.228 82 L C 2.365 179.237 176.870 0.003 0.000 1.123 82 L CA 0.095 54.939 54.840 0.007 0.000 0.890 82 L CB -0.190 41.886 42.059 0.027 0.000 1.103 82 L HN 0.440 nan 8.230 nan 0.000 0.468 83 K N -0.321 120.086 120.400 0.011 0.000 2.057 83 K HA -0.100 4.221 4.320 0.001 0.000 0.207 83 K C 1.857 178.467 176.600 0.017 0.000 1.049 83 K CA 1.722 58.016 56.287 0.012 0.000 0.931 83 K CB -0.405 32.103 32.500 0.013 0.000 0.714 83 K HN 0.055 nan 8.250 nan 0.000 0.440 84 S N 1.370 117.082 115.700 0.019 0.000 2.406 84 S HA 0.017 4.488 4.470 0.001 0.000 0.228 84 S C 1.975 176.585 174.600 0.016 0.000 1.020 84 S CA 0.922 59.136 58.200 0.023 0.000 0.965 84 S CB -0.296 62.922 63.200 0.029 0.000 0.798 84 S HN 0.233 nan 8.310 nan 0.000 0.488 85 I N 1.434 122.005 120.570 0.001 0.000 2.208 85 I HA -0.258 3.913 4.170 0.001 0.000 0.245 85 I C 2.340 178.457 176.117 -0.001 0.000 1.097 85 I CA 1.326 62.619 61.300 -0.011 0.000 1.363 85 I CB -0.203 37.768 38.000 -0.049 0.000 1.051 85 I HN 0.240 nan 8.210 nan 0.000 0.413 86 K N 0.501 120.904 120.400 0.004 0.000 2.007 86 K HA -0.101 4.219 4.320 0.001 0.000 0.206 86 K C 2.179 178.791 176.600 0.020 0.000 1.047 86 K CA 1.764 58.059 56.287 0.012 0.000 0.937 86 K CB -0.245 32.264 32.500 0.014 0.000 0.718 86 K HN 0.321 nan 8.250 nan 0.000 0.438 87 S N 0.637 116.351 115.700 0.024 0.000 2.515 87 S HA -0.050 4.421 4.470 0.001 0.000 0.231 87 S C 1.363 175.980 174.600 0.029 0.000 0.987 87 S CA 0.677 58.895 58.200 0.030 0.000 0.936 87 S CB 0.107 63.328 63.200 0.034 0.000 0.766 87 S HN 0.148 nan 8.310 nan 0.000 0.528 88 Q N 0.518 120.334 119.800 0.026 0.000 2.157 88 Q HA 0.297 4.638 4.340 0.001 0.000 0.229 88 Q C 1.169 177.184 176.000 0.025 0.000 0.827 88 Q CA -0.051 55.769 55.803 0.027 0.000 1.055 88 Q CB 0.387 29.143 28.738 0.030 0.000 1.157 88 Q HN 0.812 nan 8.270 nan 0.000 0.482 89 E N 1.603 121.816 120.200 0.022 0.000 2.097 89 E HA -0.247 4.104 4.350 0.001 0.000 0.196 89 E C 1.515 178.127 176.600 0.020 0.000 1.000 89 E CA 1.273 57.684 56.400 0.018 0.000 0.804 89 E CB 0.303 30.012 29.700 0.016 0.000 0.740 89 E HN 0.389 nan 8.360 nan 0.000 0.454 90 E N 0.129 120.342 120.200 0.021 0.000 2.072 90 E HA -0.234 4.117 4.350 0.001 0.000 0.191 90 E C 2.042 178.655 176.600 0.021 0.000 0.985 90 E CA 1.187 57.599 56.400 0.020 0.000 0.801 90 E CB 0.029 29.740 29.700 0.019 0.000 0.750 90 E HN -0.021 nan 8.360 nan 0.000 0.452 91 K N 0.822 121.236 120.400 0.023 0.000 2.063 91 K HA -0.139 4.182 4.320 0.001 0.000 0.208 91 K C 2.023 178.641 176.600 0.031 0.000 1.048 91 K CA 1.229 57.530 56.287 0.024 0.000 0.928 91 K CB -0.373 32.141 32.500 0.023 0.000 0.713 91 K HN 0.141 nan 8.250 nan 0.000 0.442 92 L N -0.218 121.027 121.223 0.037 0.000 2.056 92 L HA -0.165 4.176 4.340 0.001 0.000 0.207 92 L C 2.947 179.844 176.870 0.044 0.000 1.078 92 L CA 1.775 56.646 54.840 0.051 0.000 0.749 92 L CB -0.739 41.350 42.059 0.050 0.000 0.901 92 L HN 0.290 nan 8.230 nan 0.000 0.433 93 R N 0.713 121.231 120.500 0.030 0.000 2.105 93 R HA -0.213 4.128 4.340 0.001 0.000 0.239 93 R C 2.145 178.460 176.300 0.024 0.000 1.135 93 R CA 1.984 58.099 56.100 0.024 0.000 0.967 93 R CB -1.126 29.184 30.300 0.017 0.000 0.861 93 R HN 0.360 nan 8.270 nan 0.000 0.442 94 K N -0.014 120.400 120.400 0.023 0.000 2.063 94 K HA -0.136 4.184 4.320 0.001 0.000 0.208 94 K C 1.740 178.353 176.600 0.021 0.000 1.048 94 K CA 1.558 57.856 56.287 0.019 0.000 0.928 94 K CB 0.094 32.604 32.500 0.016 0.000 0.713 94 K HN 0.423 nan 8.250 nan 0.000 0.442 95 E N 0.384 120.602 120.200 0.029 0.000 2.427 95 E HA -0.130 4.221 4.350 0.001 0.000 0.196 95 E C 1.520 178.146 176.600 0.043 0.000 1.028 95 E CA 0.542 56.961 56.400 0.032 0.000 0.864 95 E CB 0.206 29.930 29.700 0.040 0.000 0.813 95 E HN 0.294 nan 8.360 nan 0.000 0.514 96 K N 0.612 121.039 120.400 0.045 0.000 2.148 96 K HA -0.045 4.276 4.320 0.001 0.000 0.204 96 K C 2.129 178.750 176.600 0.034 0.000 1.050 96 K CA 0.727 57.042 56.287 0.046 0.000 0.942 96 K CB 0.185 32.706 32.500 0.035 0.000 0.724 96 K HN -0.102 nan 8.250 nan 0.000 0.446 97 S N 1.140 116.855 115.700 0.024 0.000 2.353 97 S HA -0.109 4.362 4.470 0.001 0.000 0.222 97 S C 1.711 176.322 174.600 0.017 0.000 1.035 97 S CA 1.219 59.430 58.200 0.018 0.000 1.025 97 S CB -0.087 63.120 63.200 0.013 0.000 0.902 97 S HN 0.287 nan 8.310 nan 0.000 0.440 98 L N 0.708 121.940 121.223 0.016 0.000 2.477 98 L HA 0.176 4.517 4.340 0.001 0.000 0.220 98 L C 0.147 177.027 176.870 0.016 0.000 1.106 98 L CA 0.440 55.287 54.840 0.011 0.000 0.851 98 L CB -0.064 41.996 42.059 0.003 0.000 0.994 98 L HN 0.206 nan 8.230 nan 0.000 0.462 99 N N -0.081 118.637 118.700 0.031 0.000 2.696 99 N HA 0.068 4.808 4.740 0.001 0.000 0.308 99 N C 0.356 175.920 175.510 0.091 0.000 1.915 99 N CA -0.011 53.071 53.050 0.054 0.000 0.906 99 N CB 0.721 39.231 38.487 0.038 0.000 1.284 99 N HN 0.131 nan 8.380 nan 0.000 0.488 100 N N 1.772 120.510 118.700 0.063 0.000 2.025 100 N HA -0.228 4.513 4.740 0.001 0.000 0.194 100 N C 1.614 177.163 175.510 0.065 0.000 1.044 100 N CA 1.590 54.673 53.050 0.055 0.000 0.851 100 N CB 0.288 38.795 38.487 0.034 0.000 1.036 100 N HN 0.443 nan 8.380 nan 0.000 0.422 101 E N -1.010 119.232 120.200 0.070 0.000 2.077 101 E HA -0.236 4.115 4.350 0.001 0.000 0.193 101 E C 1.844 178.486 176.600 0.069 0.000 0.989 101 E CA 0.963 57.398 56.400 0.057 0.000 0.800 101 E CB -0.287 29.448 29.700 0.058 0.000 0.746 101 E HN 0.505 nan 8.360 nan 0.000 0.452 102 F N 1.112 121.055 119.950 -0.011 0.000 2.102 102 F HA -0.171 4.356 4.527 0.001 0.000 0.298 102 F C 1.947 177.735 175.800 -0.020 0.000 1.105 102 F CA 1.226 59.218 58.000 -0.015 0.000 1.239 102 F CB -0.005 38.987 39.000 -0.013 0.000 0.991 102 F HN 0.063 nan 8.300 nan 0.000 0.474 103 I N 0.258 120.897 120.570 0.114 0.000 2.439 103 I HA -0.214 3.957 4.170 0.001 0.000 0.251 103 I C 2.230 178.301 176.117 -0.077 0.000 1.139 103 I CA 1.073 62.389 61.300 0.027 0.000 1.438 103 I CB -1.422 36.641 38.000 0.105 0.000 1.085 103 I HN 0.287 nan 8.210 nan 0.000 0.427 104 Q N 1.100 120.865 119.800 -0.058 0.000 2.124 104 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 104 Q C 2.235 178.165 176.000 -0.116 0.000 0.977 104 Q CA 1.499 57.262 55.803 -0.066 0.000 0.850 104 Q CB -0.223 28.494 28.738 -0.034 0.000 0.901 104 Q HN 0.311 nan 8.270 nan 0.000 0.429 105 V N 0.353 120.158 119.914 -0.181 0.000 2.343 105 V HA -0.235 3.886 4.120 0.001 0.000 0.247 105 V C 2.169 178.103 176.094 -0.266 0.000 1.051 105 V CA 1.350 63.518 62.300 -0.220 0.000 1.036 105 V CB -0.547 31.113 31.823 -0.272 0.000 0.654 105 V HN 0.397 nan 8.190 nan 0.000 0.451 106 I N 0.124 120.485 120.570 -0.348 0.000 2.179 106 I HA -0.222 3.948 4.170 0.001 0.000 0.242 106 I C 2.540 178.541 176.117 -0.193 0.000 1.088 106 I CA 1.718 62.837 61.300 -0.302 0.000 1.357 106 I CB -1.133 36.689 38.000 -0.297 0.000 1.051 106 I HN 0.467 nan 8.210 nan 0.000 0.409 107 E N 0.617 120.734 120.200 -0.137 0.000 2.077 107 E HA -0.239 4.112 4.350 0.001 0.000 0.193 107 E C 1.737 178.289 176.600 -0.080 0.000 0.989 107 E CA 1.415 57.763 56.400 -0.087 0.000 0.800 107 E CB -0.040 29.626 29.700 -0.056 0.000 0.746 107 E HN 0.460 nan 8.360 nan 0.000 0.452 108 D N 0.551 120.898 120.400 -0.089 0.000 2.117 108 D HA -0.120 4.520 4.640 0.001 0.000 0.197 108 D C 1.944 178.205 176.300 -0.065 0.000 0.987 108 D CA 0.811 54.773 54.000 -0.062 0.000 0.829 108 D CB -0.182 40.583 40.800 -0.058 0.000 0.961 108 D HN 0.165 nan 8.370 nan 0.000 0.460 109 I N 0.723 121.207 120.570 -0.143 0.000 2.226 109 I HA -0.244 3.926 4.170 0.001 0.000 0.245 109 I C 2.415 178.382 176.117 -0.250 0.000 1.100 109 I CA 1.022 62.171 61.300 -0.252 0.000 1.374 109 I CB -0.138 37.587 38.000 -0.459 0.000 1.057 109 I HN -0.038 nan 8.210 nan 0.000 0.413 110 K N 1.113 121.400 120.400 -0.188 0.000 2.026 110 K HA -0.238 4.083 4.320 0.001 0.000 0.208 110 K C 2.390 179.003 176.600 0.022 0.000 1.048 110 K CA 1.510 57.743 56.287 -0.090 0.000 0.929 110 K CB -0.096 32.358 32.500 -0.076 0.000 0.713 110 K HN 0.131 nan 8.250 nan 0.000 0.439 111 R N 0.510 121.018 120.500 0.013 0.000 2.080 111 R HA -0.155 4.185 4.340 0.001 0.000 0.236 111 R C 1.725 178.072 176.300 0.078 0.000 1.137 111 R CA 2.218 58.340 56.100 0.037 0.000 0.943 111 R CB -0.170 30.139 30.300 0.016 0.000 0.846 111 R HN 0.249 nan 8.270 nan 0.000 0.431 112 D N -0.372 120.093 120.400 0.109 0.000 2.117 112 D HA -0.168 4.472 4.640 0.001 0.000 0.197 112 D C 1.682 178.125 176.300 0.238 0.000 0.987 112 D CA 1.185 55.282 54.000 0.163 0.000 0.829 112 D CB -0.241 40.683 40.800 0.208 0.000 0.961 112 D HN 0.170 nan 8.370 nan 0.000 0.460 113 F N 1.455 121.395 119.950 -0.016 0.000 2.206 113 F HA -0.008 4.520 4.527 0.001 0.000 0.298 113 F C 2.345 178.136 175.800 -0.014 0.000 1.090 113 F CA 0.718 58.708 58.000 -0.016 0.000 1.323 113 F CB -0.382 38.605 39.000 -0.021 0.000 1.028 113 F HN -0.010 nan 8.300 nan 0.000 0.492 114 E N -0.148 120.157 120.200 0.176 0.000 2.106 114 E HA -0.193 4.158 4.350 0.001 0.000 0.192 114 E C 2.019 178.654 176.600 0.058 0.000 0.984 114 E CA 1.129 57.583 56.400 0.090 0.000 0.806 114 E CB -0.257 29.485 29.700 0.069 0.000 0.750 114 E HN 0.498 nan 8.360 nan 0.000 0.458 115 E N 0.707 120.941 120.200 0.056 0.000 2.070 115 E HA -0.179 4.171 4.350 0.001 0.000 0.197 115 E C 2.259 178.868 176.600 0.015 0.000 1.004 115 E CA 1.322 57.742 56.400 0.033 0.000 0.805 115 E CB -0.015 29.704 29.700 0.032 0.000 0.744 115 E HN 0.019 nan 8.360 nan 0.000 0.451 116 S N 0.497 116.196 115.700 -0.001 0.000 2.359 116 S HA -0.161 4.309 4.470 0.001 0.000 0.224 116 S C 2.014 176.595 174.600 -0.032 0.000 1.035 116 S CA 0.951 59.125 58.200 -0.044 0.000 1.018 116 S CB -0.217 62.908 63.200 -0.125 0.000 0.876 116 S HN 0.197 nan 8.310 nan 0.000 0.448 117 I N 1.427 121.989 120.570 -0.014 0.000 2.163 117 I HA -0.224 3.946 4.170 0.001 0.000 0.243 117 I C 2.093 178.231 176.117 0.036 0.000 1.085 117 I CA 1.132 62.441 61.300 0.014 0.000 1.347 117 I CB -0.457 37.559 38.000 0.027 0.000 1.044 117 I HN 0.237 nan 8.210 nan 0.000 0.408 118 L N 0.010 121.253 121.223 0.033 0.000 1.989 118 L HA -0.245 4.095 4.340 0.001 0.000 0.211 118 L C 2.544 179.425 176.870 0.018 0.000 1.071 118 L CA 1.534 56.393 54.840 0.032 0.000 0.749 118 L CB -0.612 41.464 42.059 0.028 0.000 0.890 118 L HN 0.265 nan 8.230 nan 0.000 0.431 119 L N -0.707 120.521 121.223 0.008 0.000 2.072 119 L HA -0.171 4.170 4.340 0.001 0.000 0.205 119 L C 2.460 179.327 176.870 -0.005 0.000 1.079 119 L CA 1.275 56.115 54.840 -0.000 0.000 0.752 119 L CB -0.346 41.709 42.059 -0.006 0.000 0.906 119 L HN 0.251 nan 8.230 nan 0.000 0.436 120 E N -0.480 119.714 120.200 -0.010 0.000 2.216 120 E HA -0.130 4.221 4.350 0.001 0.000 0.192 120 E C 2.274 178.869 176.600 -0.008 0.000 0.988 120 E CA 1.099 57.490 56.400 -0.015 0.000 0.834 120 E CB 0.081 29.763 29.700 -0.030 0.000 0.772 120 E HN 0.471 nan 8.360 nan 0.000 0.479 121 S N 1.018 116.723 115.700 0.009 0.000 2.383 121 S HA -0.179 4.292 4.470 0.001 0.000 0.227 121 S C 1.789 176.383 174.600 -0.010 0.000 1.026 121 S CA 0.903 59.108 58.200 0.009 0.000 0.981 121 S CB -0.192 63.036 63.200 0.047 0.000 0.818 121 S HN 0.198 nan 8.310 nan 0.000 0.472 122 E N 1.501 121.699 120.200 -0.003 0.000 2.085 122 E HA -0.166 4.185 4.350 0.001 0.000 0.194 122 E C 1.730 178.321 176.600 -0.014 0.000 0.994 122 E CA 1.417 57.814 56.400 -0.006 0.000 0.801 122 E CB -0.245 29.455 29.700 -0.000 0.000 0.743 122 E HN 0.520 nan 8.360 nan 0.000 0.453 123 D N 0.257 120.649 120.400 -0.015 0.000 2.092 123 D HA -0.152 4.488 4.640 0.001 0.000 0.193 123 D C 2.121 178.408 176.300 -0.023 0.000 0.994 123 D CA 1.011 55.001 54.000 -0.017 0.000 0.828 123 D CB -0.411 40.378 40.800 -0.018 0.000 0.963 123 D HN 0.014 nan 8.370 nan 0.000 0.450 124 V N 1.264 121.162 119.914 -0.028 0.000 2.255 124 V HA -0.249 3.872 4.120 0.001 0.000 0.247 124 V C 2.597 178.661 176.094 -0.050 0.000 1.051 124 V CA 1.275 63.553 62.300 -0.036 0.000 1.018 124 V CB -0.468 31.328 31.823 -0.045 0.000 0.641 124 V HN 0.182 nan 8.190 nan 0.000 0.445 125 I N -0.429 120.103 120.570 -0.064 0.000 2.151 125 I HA -0.315 3.856 4.170 0.001 0.000 0.243 125 I C 2.797 178.880 176.117 -0.057 0.000 1.080 125 I CA 1.843 63.091 61.300 -0.086 0.000 1.339 125 I CB -0.460 37.496 38.000 -0.073 0.000 1.039 125 I HN 0.247 nan 8.210 nan 0.000 0.409 126 R N 0.478 120.959 120.500 -0.032 0.000 2.091 126 R HA -0.161 4.180 4.340 0.001 0.000 0.238 126 R C 2.309 178.598 176.300 -0.019 0.000 1.136 126 R CA 1.532 57.619 56.100 -0.021 0.000 0.959 126 R CB -0.521 29.770 30.300 -0.015 0.000 0.856 126 R HN 0.387 nan 8.270 nan 0.000 0.437 127 I N 0.684 121.243 120.570 -0.017 0.000 2.179 127 I HA -0.277 3.893 4.170 0.001 0.000 0.242 127 I C 2.379 178.502 176.117 0.011 0.000 1.088 127 I CA 1.324 62.620 61.300 -0.005 0.000 1.357 127 I CB -0.263 37.736 38.000 -0.001 0.000 1.051 127 I HN 0.104 nan 8.210 nan 0.000 0.409 128 I N 0.672 121.241 120.570 -0.002 0.000 2.127 128 I HA -0.333 3.838 4.170 0.001 0.000 0.241 128 I C 2.127 178.251 176.117 0.011 0.000 1.075 128 I CA 1.508 62.813 61.300 0.009 0.000 1.334 128 I CB -0.500 37.459 38.000 -0.069 0.000 1.040 128 I HN 0.254 nan 8.210 nan 0.000 0.405 129 D N 0.424 120.810 120.400 -0.023 0.000 2.144 129 D HA -0.229 4.412 4.640 0.001 0.000 0.199 129 D C 1.719 178.023 176.300 0.006 0.000 0.984 129 D CA 1.451 55.443 54.000 -0.013 0.000 0.834 129 D CB -0.396 40.393 40.800 -0.018 0.000 0.955 129 D HN 0.337 nan 8.370 nan 0.000 0.465 130 D N -0.467 119.933 120.400 0.000 0.000 2.312 130 D HA -0.049 4.591 4.640 0.001 0.000 0.211 130 D C 1.141 177.435 176.300 -0.011 0.000 0.964 130 D CA 0.750 54.744 54.000 -0.010 0.000 0.877 130 D CB 0.145 40.932 40.800 -0.022 0.000 0.924 130 D HN 0.044 nan 8.370 nan 0.000 0.515 131 N N -0.468 118.246 118.700 0.022 0.000 2.159 131 N HA -0.000 4.741 4.740 0.001 0.000 0.217 131 N C 1.337 176.923 175.510 0.127 0.000 1.223 131 N CA -0.133 52.931 53.050 0.024 0.000 0.896 131 N CB 0.664 39.164 38.487 0.022 0.000 1.064 131 N HN 0.131 nan 8.380 nan 0.000 0.518 132 L N 1.289 122.611 121.223 0.165 0.000 2.021 132 L HA -0.141 4.199 4.340 0.001 0.000 0.215 132 L C 1.739 178.752 176.870 0.238 0.000 1.074 132 L CA 1.602 56.582 54.840 0.234 0.000 0.760 132 L CB -0.507 41.610 42.059 0.096 0.000 0.889 132 L HN 0.046 nan 8.230 nan 0.000 0.433 133 L N -1.060 120.235 121.223 0.120 0.000 2.275 133 L HA -0.100 4.241 4.340 0.001 0.000 0.215 133 L C 2.717 179.643 176.870 0.093 0.000 1.119 133 L CA 2.025 56.920 54.840 0.092 0.000 0.790 133 L CB -1.190 40.901 42.059 0.053 0.000 0.919 133 L HN 0.461 nan 8.230 nan 0.000 0.443 134 M N -2.512 117.122 119.600 0.057 0.000 2.659 134 M HA 0.040 4.520 4.480 0.001 0.000 0.243 134 M C 0.264 176.504 176.300 -0.100 0.000 1.111 134 M CA 0.837 56.173 55.300 0.060 0.000 1.070 134 M CB -1.854 30.749 32.600 0.005 0.000 1.525 134 M HN 0.112 nan 8.290 nan 0.000 0.517 135 Y N 1.065 121.404 120.300 0.065 0.000 2.518 135 Y HA 0.356 4.907 4.550 0.001 0.000 0.344 135 Y C 1.696 177.591 175.900 -0.009 0.000 0.982 135 Y CA -0.164 57.949 58.100 0.021 0.000 1.234 135 Y CB 0.844 39.312 38.460 0.013 0.000 1.114 135 Y HN 0.514 nan 8.280 nan 0.000 0.515 136 S N 0.198 115.942 115.700 0.073 0.000 2.461 136 S HA -0.082 4.388 4.470 0.001 0.000 0.228 136 S C 0.543 175.133 174.600 -0.017 0.000 1.005 136 S CA -0.087 58.117 58.200 0.007 0.000 0.942 136 S CB -0.135 63.041 63.200 -0.040 0.000 0.776 136 S HN 0.725 nan 8.310 nan 0.000 0.514 137 E N 1.519 121.732 120.200 0.022 0.000 2.324 137 E HA 0.033 4.384 4.350 0.001 0.000 0.271 137 E C 0.621 177.206 176.600 -0.026 0.000 1.028 137 E CA -0.225 56.170 56.400 -0.008 0.000 0.890 137 E CB 0.523 30.236 29.700 0.022 0.000 1.004 137 E HN 0.244 nan 8.360 nan 0.000 0.431 138 E N 3.409 123.549 120.200 -0.099 0.000 2.106 138 E HA -0.134 4.217 4.350 0.001 0.000 0.192 138 E C 1.753 178.382 176.600 0.049 0.000 0.984 138 E CA 1.074 57.399 56.400 -0.126 0.000 0.806 138 E CB -0.214 29.220 29.700 -0.444 0.000 0.750 138 E HN 0.829 nan 8.360 nan 0.000 0.458 139 G N 1.625 110.462 108.800 0.063 0.000 2.446 139 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 139 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 139 G C 1.772 176.714 174.900 0.070 0.000 1.168 139 G CA 1.372 46.528 45.100 0.092 0.000 0.771 139 G HN 0.391 nan 8.290 nan 0.000 0.551 140 A N 0.495 123.314 122.820 -0.001 0.000 1.972 140 A HA 0.019 4.340 4.320 0.001 0.000 0.219 140 A C 2.444 179.941 177.584 -0.146 0.000 1.169 140 A CA 1.561 53.529 52.037 -0.114 0.000 0.635 140 A CB -0.337 18.578 19.000 -0.142 0.000 0.810 140 A HN 0.369 nan 8.150 nan 0.000 0.446 141 R N -0.660 119.809 120.500 -0.051 0.000 2.075 141 R HA -0.039 4.302 4.340 0.001 0.000 0.232 141 R C 2.512 178.815 176.300 0.004 0.000 1.126 141 R CA 1.143 57.225 56.100 -0.029 0.000 0.963 141 R CB -0.430 29.892 30.300 0.036 0.000 0.858 141 R HN 0.502 nan 8.270 nan 0.000 0.435 142 A N 0.845 123.705 122.820 0.067 0.000 1.933 142 A HA -0.200 4.121 4.320 0.001 0.000 0.218 142 A C 1.957 179.571 177.584 0.050 0.000 1.175 142 A CA 1.099 53.182 52.037 0.077 0.000 0.628 142 A CB -0.671 18.408 19.000 0.132 0.000 0.814 142 A HN 0.384 nan 8.150 nan 0.000 0.444 143 F N 0.628 120.532 119.950 -0.077 0.000 2.065 143 F HA -0.305 4.223 4.527 0.001 0.000 0.298 143 F C 2.447 178.155 175.800 -0.153 0.000 1.112 143 F CA 2.110 60.049 58.000 -0.101 0.000 1.212 143 F CB -0.533 38.395 39.000 -0.121 0.000 0.975 143 F HN 0.308 nan 8.300 nan 0.000 0.476 144 C N 0.626 119.935 119.300 0.015 0.000 2.425 144 C HA -0.133 4.327 4.460 0.001 0.000 0.277 144 C C 2.741 177.568 174.990 -0.272 0.000 1.280 144 C CA 1.009 59.946 59.018 -0.134 0.000 1.744 144 C CB -1.359 26.288 27.740 -0.155 0.000 1.989 144 C HN 0.538 nan 8.230 nan 0.000 0.491 145 I N 1.002 121.427 120.570 -0.241 0.000 2.353 145 I HA -0.166 4.005 4.170 0.001 0.000 0.248 145 I C 2.645 178.560 176.117 -0.336 0.000 1.119 145 I CA 1.351 62.451 61.300 -0.332 0.000 1.417 145 I CB -0.524 37.380 38.000 -0.160 0.000 1.078 145 I HN 0.357 nan 8.210 nan 0.000 0.421 146 K N 1.707 121.973 120.400 -0.222 0.000 2.063 146 K HA -0.232 4.088 4.320 0.001 0.000 0.208 146 K C 2.274 178.707 176.600 -0.279 0.000 1.048 146 K CA 1.586 57.776 56.287 -0.162 0.000 0.928 146 K CB -0.228 32.206 32.500 -0.110 0.000 0.713 146 K HN 0.261 nan 8.250 nan 0.000 0.442 147 L N 1.362 122.345 121.223 -0.399 0.000 2.042 147 L HA -0.215 4.125 4.340 0.001 0.000 0.210 147 L C 2.283 178.920 176.870 -0.388 0.000 1.076 147 L CA 1.660 56.259 54.840 -0.402 0.000 0.749 147 L CB -0.188 41.621 42.059 -0.417 0.000 0.893 147 L HN 0.193 nan 8.230 nan 0.000 0.432 148 K N -0.616 119.500 120.400 -0.474 0.000 2.097 148 K HA -0.131 4.190 4.320 0.001 0.000 0.206 148 K C 1.985 178.347 176.600 -0.398 0.000 1.049 148 K CA 1.156 57.104 56.287 -0.565 0.000 0.933 148 K CB -0.533 31.295 32.500 -1.121 0.000 0.717 148 K HN 0.554 nan 8.250 nan 0.000 0.442 149 G N 2.131 110.666 108.800 -0.441 0.000 2.446 149 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 149 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 149 G C 1.033 175.602 174.900 -0.551 0.000 1.168 149 G CA 1.173 45.886 45.100 -0.646 0.000 0.771 149 G HN 0.203 nan 8.290 nan 0.000 0.551 150 D N 0.660 120.838 120.400 -0.370 0.000 2.104 150 D HA -0.101 4.539 4.640 0.001 0.000 0.194 150 D C 2.653 178.488 176.300 -0.776 0.000 0.994 150 D CA 0.677 54.428 54.000 -0.415 0.000 0.830 150 D CB -0.450 40.102 40.800 -0.414 0.000 0.959 150 D HN 0.311 nan 8.370 nan 0.000 0.452 151 L N 0.048 120.917 121.223 -0.589 0.000 2.083 151 L HA -0.143 4.198 4.340 0.001 0.000 0.209 151 L C 2.533 179.293 176.870 -0.184 0.000 1.083 151 L CA 0.630 55.222 54.840 -0.413 0.000 0.752 151 L CB -0.316 41.613 42.059 -0.216 0.000 0.899 151 L HN 0.039 nan 8.230 nan 0.000 0.433 152 M N -0.439 119.078 119.600 -0.138 0.000 2.117 152 M HA -0.214 4.267 4.480 0.001 0.000 0.262 152 M C 2.381 178.664 176.300 -0.028 0.000 1.065 152 M CA 1.617 56.888 55.300 -0.048 0.000 1.114 152 M CB -1.132 31.456 32.600 -0.020 0.000 1.361 152 M HN 0.222 nan 8.290 nan 0.000 0.408 153 R N -0.474 119.990 120.500 -0.061 0.000 2.096 153 R HA -0.202 4.139 4.340 0.001 0.000 0.235 153 R C 2.057 178.468 176.300 0.185 0.000 1.127 153 R CA 1.570 57.706 56.100 0.060 0.000 0.968 153 R CB -0.193 30.170 30.300 0.106 0.000 0.861 153 R HN 0.218 nan 8.270 nan 0.000 0.440 154 Y N 0.920 121.240 120.300 0.033 0.000 2.181 154 Y HA -0.109 4.442 4.550 0.001 0.000 0.288 154 Y C 2.059 177.973 175.900 0.023 0.000 1.146 154 Y CA 0.949 59.065 58.100 0.028 0.000 1.164 154 Y CB -0.465 38.005 38.460 0.016 0.000 0.982 154 Y HN 0.074 nan 8.280 nan 0.000 0.515 155 K N -0.152 120.352 120.400 0.173 0.000 2.057 155 K HA -0.069 4.252 4.320 0.001 0.000 0.206 155 K C 2.346 178.992 176.600 0.076 0.000 1.050 155 K CA 1.057 57.403 56.287 0.098 0.000 0.935 155 K CB -0.343 32.192 32.500 0.058 0.000 0.715 155 K HN 0.200 nan 8.250 nan 0.000 0.439 156 A N 1.866 124.730 122.820 0.073 0.000 2.024 156 A HA -0.208 4.113 4.320 0.001 0.000 0.220 156 A C 1.760 179.383 177.584 0.066 0.000 1.164 156 A CA 1.492 53.564 52.037 0.058 0.000 0.643 156 A CB -0.352 18.680 19.000 0.054 0.000 0.806 156 A HN 0.336 nan 8.150 nan 0.000 0.451 157 E N -0.711 119.543 120.200 0.090 0.000 2.274 157 E HA -0.018 4.332 4.350 0.001 0.000 0.194 157 E C 1.563 178.197 176.600 0.056 0.000 0.996 157 E CA 0.819 57.265 56.400 0.077 0.000 0.840 157 E CB -0.098 29.656 29.700 0.090 0.000 0.772 157 E HN 0.742 nan 8.360 nan 0.000 0.491 158 I N 0.458 121.062 120.570 0.057 0.000 2.729 158 I HA -0.013 4.158 4.170 0.001 0.000 0.256 158 I C 1.062 177.200 176.117 0.035 0.000 1.115 158 I CA 0.066 61.393 61.300 0.045 0.000 1.446 158 I CB 0.196 38.225 38.000 0.050 0.000 1.176 158 I HN -0.043 nan 8.210 nan 0.000 0.446 159 L N 1.478 122.722 121.223 0.035 0.000 2.472 159 L HA 0.187 4.527 4.340 0.001 0.000 0.260 159 L C 0.111 176.993 176.870 0.020 0.000 1.209 159 L CA -0.014 54.841 54.840 0.025 0.000 0.817 159 L CB 0.212 42.284 42.059 0.022 0.000 1.106 159 L HN 0.053 nan 8.230 nan 0.000 0.479 160 K N 0.715 121.123 120.400 0.014 0.000 2.340 160 K HA 0.365 4.686 4.320 0.001 0.000 0.244 160 K C -0.436 176.168 176.600 0.007 0.000 0.973 160 K CA -0.710 55.584 56.287 0.011 0.000 0.828 160 K CB 1.653 34.158 32.500 0.010 0.000 1.226 160 K HN 0.659 nan 8.250 nan 0.000 0.437 161 D N 0.778 121.181 120.400 0.005 0.000 3.927 161 D HA -0.284 4.357 4.640 0.001 0.000 0.142 161 D C 1.086 177.385 176.300 -0.002 0.000 0.830 161 D CA 1.551 55.551 54.000 0.001 0.000 1.091 161 D CB -0.369 40.432 40.800 0.001 0.000 0.495 161 D HN 0.644 nan 8.370 nan 0.000 0.489 162 E N 1.352 121.549 120.200 -0.004 0.000 2.076 162 E HA -0.083 4.268 4.350 0.001 0.000 0.190 162 E C 2.052 178.646 176.600 -0.009 0.000 0.979 162 E CA 1.975 58.370 56.400 -0.008 0.000 0.807 162 E CB -0.231 29.464 29.700 -0.009 0.000 0.761 162 E HN 0.577 nan 8.360 nan 0.000 0.454 163 E N 0.812 121.009 120.200 -0.006 0.000 2.118 163 E HA -0.314 4.036 4.350 0.001 0.000 0.195 163 E C 2.051 178.649 176.600 -0.003 0.000 0.992 163 E CA 1.505 57.902 56.400 -0.005 0.000 0.804 163 E CB -0.267 29.433 29.700 -0.000 0.000 0.741 163 E HN 0.137 nan 8.360 nan 0.000 0.458 164 K N 0.735 121.136 120.400 0.001 0.000 2.002 164 K HA -0.171 4.150 4.320 0.001 0.000 0.209 164 K C 2.027 178.625 176.600 -0.003 0.000 1.048 164 K CA 1.656 57.947 56.287 0.006 0.000 0.930 164 K CB -0.089 32.417 32.500 0.011 0.000 0.714 164 K HN 0.057 nan 8.250 nan 0.000 0.438 165 N N 1.129 119.824 118.700 -0.008 0.000 2.149 165 N HA -0.174 4.567 4.740 0.001 0.000 0.188 165 N C 1.783 177.276 175.510 -0.029 0.000 1.019 165 N CA 1.427 54.468 53.050 -0.015 0.000 0.857 165 N CB -0.191 38.287 38.487 -0.015 0.000 0.997 165 N HN 0.396 nan 8.380 nan 0.000 0.426 166 Q N -0.339 119.442 119.800 -0.031 0.000 2.119 166 Q HA -0.005 4.335 4.340 0.001 0.000 0.201 166 Q C 2.222 178.185 176.000 -0.062 0.000 0.972 166 Q CA 1.101 56.875 55.803 -0.048 0.000 0.847 166 Q CB -0.128 28.585 28.738 -0.041 0.000 0.903 166 Q HN 0.396 nan 8.270 nan 0.000 0.433 167 C N 0.244 119.519 119.300 -0.042 0.000 2.440 167 C HA -0.079 4.382 4.460 0.001 0.000 0.278 167 C C 2.476 177.432 174.990 -0.056 0.000 1.295 167 C CA 0.340 59.331 59.018 -0.044 0.000 1.738 167 C CB -0.747 26.988 27.740 -0.010 0.000 1.987 167 C HN 0.475 nan 8.230 nan 0.000 0.492 168 I N 0.907 121.457 120.570 -0.033 0.000 2.226 168 I HA -0.219 3.952 4.170 0.001 0.000 0.245 168 I C 2.637 178.719 176.117 -0.059 0.000 1.100 168 I CA 1.553 62.840 61.300 -0.022 0.000 1.374 168 I CB -0.476 37.525 38.000 0.002 0.000 1.057 168 I HN 0.338 nan 8.210 nan 0.000 0.413 169 K N 0.812 121.166 120.400 -0.077 0.000 2.032 169 K HA -0.249 4.072 4.320 0.001 0.000 0.209 169 K C 2.162 178.640 176.600 -0.204 0.000 1.048 169 K CA 1.647 57.868 56.287 -0.110 0.000 0.927 169 K CB -0.053 32.390 32.500 -0.096 0.000 0.712 169 K HN 0.357 nan 8.250 nan 0.000 0.441 170 Q N -0.411 119.238 119.800 -0.252 0.000 2.124 170 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 170 Q C 2.072 177.724 176.000 -0.581 0.000 0.977 170 Q CA 1.340 56.862 55.803 -0.468 0.000 0.850 170 Q CB -0.096 28.408 28.738 -0.389 0.000 0.901 170 Q HN 0.413 nan 8.270 nan 0.000 0.429 171 A N 0.367 122.996 122.820 -0.320 0.000 1.898 171 A HA -0.132 4.188 4.320 0.001 0.000 0.216 171 A C 2.339 179.694 177.584 -0.382 0.000 1.181 171 A CA 1.197 53.030 52.037 -0.340 0.000 0.620 171 A CB -0.744 18.148 19.000 -0.179 0.000 0.819 171 A HN 0.195 nan 8.150 nan 0.000 0.442 172 V N 0.425 120.219 119.914 -0.199 0.000 2.231 172 V HA -0.368 3.753 4.120 0.001 0.000 0.248 172 V C 2.429 178.354 176.094 -0.281 0.000 1.054 172 V CA 2.557 64.749 62.300 -0.180 0.000 1.015 172 V CB -1.088 30.707 31.823 -0.046 0.000 0.638 172 V HN 0.685 nan 8.190 nan 0.000 0.444 173 E N -0.445 119.573 120.200 -0.303 0.000 2.086 173 E HA -0.281 4.070 4.350 0.001 0.000 0.205 173 E C 2.105 178.564 176.600 -0.236 0.000 1.027 173 E CA 2.137 58.352 56.400 -0.308 0.000 0.830 173 E CB -0.397 29.018 29.700 -0.475 0.000 0.751 173 E HN 0.665 nan 8.360 nan 0.000 0.456 174 F N -0.513 119.270 119.950 -0.280 0.000 2.134 174 F HA -0.216 4.311 4.527 0.001 0.000 0.299 174 F C 2.338 177.963 175.800 -0.292 0.000 1.097 174 F CA 0.471 58.285 58.000 -0.309 0.000 1.264 174 F CB -0.242 38.509 39.000 -0.416 0.000 1.001 174 F HN 0.037 nan 8.300 nan 0.000 0.479 175 Y N 0.601 120.810 120.300 -0.151 0.000 2.145 175 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 175 Y C 2.320 178.039 175.900 -0.302 0.000 1.145 175 Y CA 1.028 58.928 58.100 -0.333 0.000 1.148 175 Y CB -1.081 36.920 38.460 -0.765 0.000 0.981 175 Y HN 0.135 nan 8.280 nan 0.000 0.507 176 E N -0.585 119.513 120.200 -0.170 0.000 2.150 176 E HA -0.202 4.149 4.350 0.001 0.000 0.193 176 E C 1.712 178.316 176.600 0.006 0.000 0.985 176 E CA 1.119 57.483 56.400 -0.059 0.000 0.814 176 E CB -0.102 29.568 29.700 -0.050 0.000 0.752 176 E HN 0.362 nan 8.360 nan 0.000 0.466 177 D N 0.589 120.994 120.400 0.008 0.000 2.097 177 D HA -0.106 4.534 4.640 0.001 0.000 0.197 177 D C 1.920 178.250 176.300 0.051 0.000 0.984 177 D CA 1.502 55.526 54.000 0.039 0.000 0.826 177 D CB -0.092 40.754 40.800 0.077 0.000 0.973 177 D HN 0.108 nan 8.370 nan 0.000 0.460 178 A N 0.453 123.307 122.820 0.057 0.000 1.883 178 A HA -0.123 4.198 4.320 0.001 0.000 0.217 178 A C 2.584 180.219 177.584 0.086 0.000 1.186 178 A CA 1.389 53.466 52.037 0.066 0.000 0.624 178 A CB -0.993 18.039 19.000 0.054 0.000 0.822 178 A HN 0.372 nan 8.150 nan 0.000 0.444 179 L N -0.957 120.321 121.223 0.091 0.000 2.012 179 L HA -0.275 4.066 4.340 0.001 0.000 0.210 179 L C 2.900 179.818 176.870 0.080 0.000 1.073 179 L CA 1.859 56.783 54.840 0.140 0.000 0.748 179 L CB -0.504 41.657 42.059 0.169 0.000 0.891 179 L HN 0.499 nan 8.230 nan 0.000 0.431 180 Q N 0.557 120.368 119.800 0.019 0.000 2.084 180 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 180 Q C 2.209 178.111 176.000 -0.163 0.000 0.978 180 Q CA 1.716 57.474 55.803 -0.074 0.000 0.844 180 Q CB -0.105 28.604 28.738 -0.048 0.000 0.898 180 Q HN 0.297 nan 8.270 nan 0.000 0.426 181 R N -0.118 120.339 120.500 -0.071 0.000 2.081 181 R HA -0.119 4.222 4.340 0.001 0.000 0.235 181 R C 2.329 178.594 176.300 -0.058 0.000 1.131 181 R CA 1.613 57.680 56.100 -0.054 0.000 0.960 181 R CB -0.190 30.215 30.300 0.176 0.000 0.856 181 R HN 0.421 nan 8.270 nan 0.000 0.436 182 E N 0.178 120.392 120.200 0.023 0.000 2.085 182 E HA -0.187 4.163 4.350 0.001 0.000 0.194 182 E C 2.086 178.559 176.600 -0.212 0.000 0.994 182 E CA 1.146 57.576 56.400 0.049 0.000 0.801 182 E CB -0.032 29.823 29.700 0.258 0.000 0.743 182 E HN 0.239 nan 8.360 nan 0.000 0.453 183 R N 0.267 120.478 120.500 -0.482 0.000 2.091 183 R HA -0.096 4.245 4.340 0.001 0.000 0.238 183 R C 2.508 178.443 176.300 -0.608 0.000 1.136 183 R CA 1.442 56.926 56.100 -1.027 0.000 0.959 183 R CB -0.191 29.591 30.300 -0.864 0.000 0.856 183 R HN 0.041 nan 8.270 nan 0.000 0.437 184 S N -0.318 115.051 115.700 -0.552 0.000 2.371 184 S HA -0.007 4.463 4.470 0.001 0.000 0.224 184 S C 1.416 175.727 174.600 -0.481 0.000 1.029 184 S CA 1.099 58.891 58.200 -0.681 0.000 0.978 184 S CB 0.039 62.449 63.200 -1.317 0.000 0.833 184 S HN 0.272 nan 8.310 nan 0.000 0.466 185 F N 0.204 120.134 119.950 -0.032 0.000 2.727 185 F HA 0.405 4.933 4.527 0.001 0.000 0.302 185 F C 0.266 176.078 175.800 0.019 0.000 1.107 185 F CA -0.358 57.643 58.000 0.001 0.000 1.277 185 F CB 0.394 39.399 39.000 0.009 0.000 1.079 185 F HN -0.080 nan 8.300 nan 0.000 0.594 186 L N 2.614 123.933 121.223 0.160 0.000 2.292 186 L HA 0.221 4.561 4.340 0.001 0.000 0.284 186 L C 0.116 177.058 176.870 0.120 0.000 1.065 186 L CA -0.951 53.973 54.840 0.139 0.000 0.806 186 L CB 0.753 42.895 42.059 0.137 0.000 1.175 186 L HN 0.073 nan 8.230 nan 0.000 0.431 187 E N 4.612 124.866 120.200 0.090 0.000 2.417 187 E HA -0.086 4.264 4.350 0.001 0.000 0.261 187 E C -0.158 176.459 176.600 0.027 0.000 1.000 187 E CA -0.327 56.109 56.400 0.060 0.000 0.919 187 E CB 0.344 30.073 29.700 0.048 0.000 0.955 187 E HN 0.477 nan 8.360 nan 0.000 0.455 188 K N 2.246 122.641 120.400 -0.010 0.000 3.451 188 K HA -0.279 4.042 4.320 0.001 0.000 0.273 188 K C 0.435 176.926 176.600 -0.181 0.000 0.944 188 K CA 0.759 56.983 56.287 -0.106 0.000 0.734 188 K CB -1.426 31.036 32.500 -0.064 0.000 1.437 188 K HN 0.735 nan 8.250 nan 0.000 0.454 189 Y N -1.596 118.584 120.300 -0.199 0.000 2.207 189 Y HA -0.054 4.497 4.550 0.001 0.000 0.287 189 Y C -1.237 174.358 175.900 -0.508 0.000 1.156 189 Y CA 0.849 58.746 58.100 -0.337 0.000 1.182 189 Y CB -1.236 36.963 38.460 -0.434 0.000 0.979 189 Y HN 0.212 nan 8.280 nan 0.000 0.521 190 P HA -0.104 nan 4.420 nan 0.000 0.220 190 P C 1.149 178.297 177.300 -0.254 0.000 1.148 190 P CA 2.371 65.085 63.100 -0.644 0.000 0.803 190 P CB -0.111 31.210 31.700 -0.631 0.000 0.782 191 S N -2.771 112.704 115.700 -0.375 0.000 2.575 191 S HA 0.089 4.560 4.470 0.001 0.000 0.237 191 S C 0.439 174.836 174.600 -0.339 0.000 0.975 191 S CA -0.589 57.288 58.200 -0.539 0.000 0.960 191 S CB -0.712 61.710 63.200 -1.298 0.000 0.822 191 S HN 0.006 nan 8.310 nan 0.000 0.472 192 D N 2.825 123.160 120.400 -0.108 0.000 2.308 192 D HA 0.178 4.818 4.640 0.001 0.000 0.251 192 D C -1.536 174.810 176.300 0.076 0.000 1.127 192 D CA -1.714 52.290 54.000 0.007 0.000 0.876 192 D CB 1.942 42.792 40.800 0.085 0.000 1.176 192 D HN 0.060 nan 8.370 nan 0.000 0.446 193 P HA -0.125 nan 4.420 nan 0.000 0.219 193 P C 1.650 179.002 177.300 0.088 0.000 1.150 193 P CA 0.339 63.474 63.100 0.058 0.000 0.814 193 P CB 0.339 32.071 31.700 0.053 0.000 0.787 194 L N -1.015 120.283 121.223 0.124 0.000 2.027 194 L HA -0.112 4.228 4.340 0.001 0.000 0.206 194 L C 2.660 179.614 176.870 0.139 0.000 1.074 194 L CA 1.637 56.562 54.840 0.142 0.000 0.745 194 L CB -1.717 40.449 42.059 0.178 0.000 0.898 194 L HN -0.184 nan 8.230 nan 0.000 0.433 195 Y N -0.087 120.251 120.300 0.064 0.000 2.128 195 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 195 Y C 2.203 178.133 175.900 0.049 0.000 1.154 195 Y CA 2.233 60.376 58.100 0.072 0.000 1.149 195 Y CB -0.355 38.172 38.460 0.113 0.000 0.976 195 Y HN 0.208 nan 8.280 nan 0.000 0.505 196 L N -0.586 120.648 121.223 0.018 0.000 2.141 196 L HA -0.148 4.193 4.340 0.001 0.000 0.209 196 L C 2.735 179.551 176.870 -0.091 0.000 1.094 196 L CA 0.937 55.729 54.840 -0.080 0.000 0.763 196 L CB -0.880 41.178 42.059 -0.002 0.000 0.908 196 L HN 0.317 nan 8.230 nan 0.000 0.437 197 A N -0.290 122.506 122.820 -0.040 0.000 1.972 197 A HA -0.166 4.154 4.320 0.001 0.000 0.219 197 A C 2.350 179.887 177.584 -0.077 0.000 1.169 197 A CA 2.175 54.191 52.037 -0.036 0.000 0.635 197 A CB -0.736 18.267 19.000 0.004 0.000 0.810 197 A HN 0.391 nan 8.150 nan 0.000 0.446 198 T N 0.490 114.982 114.554 -0.102 0.000 2.770 198 T HA -0.046 4.305 4.350 0.001 0.000 0.263 198 T C 1.812 176.414 174.700 -0.164 0.000 1.039 198 T CA 1.182 63.211 62.100 -0.118 0.000 1.142 198 T CB -0.270 68.556 68.868 -0.070 0.000 0.868 198 T HN 0.312 nan 8.240 nan 0.000 0.435 199 I N 1.274 121.720 120.570 -0.208 0.000 2.151 199 I HA -0.143 4.027 4.170 0.001 0.000 0.243 199 I C 2.395 178.511 176.117 -0.002 0.000 1.080 199 I CA 1.276 62.532 61.300 -0.073 0.000 1.339 199 I CB -1.179 36.653 38.000 -0.280 0.000 1.039 199 I HN 0.226 nan 8.210 nan 0.000 0.409 200 L N 1.444 122.621 121.223 -0.077 0.000 2.017 200 L HA -0.179 4.162 4.340 0.001 0.000 0.208 200 L C 2.062 178.873 176.870 -0.098 0.000 1.073 200 L CA 1.939 56.740 54.840 -0.064 0.000 0.745 200 L CB -0.854 41.173 42.059 -0.054 0.000 0.894 200 L HN 0.164 nan 8.230 nan 0.000 0.432 201 N N -1.525 117.074 118.700 -0.169 0.000 2.188 201 N HA -0.220 4.521 4.740 0.001 0.000 0.184 201 N C 1.749 176.977 175.510 -0.471 0.000 1.018 201 N CA 1.268 54.169 53.050 -0.248 0.000 0.858 201 N CB -0.566 37.805 38.487 -0.194 0.000 0.989 201 N HN 0.419 nan 8.380 nan 0.000 0.426 202 Y N 1.957 121.737 120.300 -0.867 0.000 2.200 202 Y HA -0.102 4.448 4.550 0.001 0.000 0.290 202 Y C 2.135 177.807 175.900 -0.380 0.000 1.137 202 Y CA 1.147 58.772 58.100 -0.791 0.000 1.163 202 Y CB -0.831 37.269 38.460 -0.599 0.000 0.988 202 Y HN 0.027 nan 8.280 nan 0.000 0.518 203 T N 1.270 115.741 114.554 -0.139 0.000 2.720 203 T HA -0.206 4.145 4.350 0.001 0.000 0.268 203 T C 2.163 176.819 174.700 -0.075 0.000 1.037 203 T CA 2.015 64.055 62.100 -0.102 0.000 1.144 203 T CB -0.464 68.422 68.868 0.031 0.000 0.864 203 T HN 0.317 nan 8.240 nan 0.000 0.444 204 I N 0.468 121.002 120.570 -0.060 0.000 2.226 204 I HA -0.144 4.027 4.170 0.001 0.000 0.245 204 I C 2.315 178.461 176.117 0.049 0.000 1.100 204 I CA 0.844 62.138 61.300 -0.011 0.000 1.374 204 I CB -0.369 37.626 38.000 -0.007 0.000 1.057 204 I HN 0.167 nan 8.210 nan 0.000 0.413 205 L N 1.029 122.281 121.223 0.049 0.000 2.042 205 L HA -0.225 4.116 4.340 0.001 0.000 0.210 205 L C 2.428 179.324 176.870 0.043 0.000 1.076 205 L CA 1.944 56.851 54.840 0.112 0.000 0.749 205 L CB -0.511 41.702 42.059 0.257 0.000 0.893 205 L HN 0.069 nan 8.230 nan 0.000 0.432 206 K N -1.803 118.561 120.400 -0.060 0.000 2.026 206 K HA -0.228 4.092 4.320 0.001 0.000 0.208 206 K C 2.131 178.674 176.600 -0.096 0.000 1.048 206 K CA 1.997 58.194 56.287 -0.148 0.000 0.929 206 K CB -0.531 31.767 32.500 -0.337 0.000 0.713 206 K HN 0.360 nan 8.250 nan 0.000 0.439 207 Y N 1.841 122.035 120.300 -0.176 0.000 2.089 207 Y HA -0.297 4.254 4.550 0.001 0.000 0.282 207 Y C 2.256 178.086 175.900 -0.115 0.000 1.139 207 Y CA 1.893 59.883 58.100 -0.183 0.000 1.123 207 Y CB -0.063 38.292 38.460 -0.174 0.000 0.980 207 Y HN 0.087 nan 8.280 nan 0.000 0.493 208 D N -0.518 120.010 120.400 0.214 0.000 2.196 208 D HA -0.112 4.529 4.640 0.001 0.000 0.228 208 D C 2.131 178.458 176.300 0.046 0.000 1.028 208 D CA 1.076 55.168 54.000 0.153 0.000 0.924 208 D CB -0.394 40.514 40.800 0.179 0.000 1.025 208 D HN 0.210 nan 8.370 nan 0.000 0.438 209 L N 0.613 121.872 121.223 0.059 0.000 2.043 209 L HA -0.113 4.228 4.340 0.001 0.000 0.212 209 L C 2.520 179.395 176.870 0.008 0.000 1.075 209 L CA 1.153 56.017 54.840 0.041 0.000 0.752 209 L CB -1.204 40.893 42.059 0.064 0.000 0.891 209 L HN 0.245 nan 8.230 nan 0.000 0.432 210 L N -0.765 120.452 121.223 -0.009 0.000 2.492 210 L HA 0.082 4.423 4.340 0.001 0.000 0.223 210 L C 1.339 178.166 176.870 -0.070 0.000 1.132 210 L CA 0.526 55.343 54.840 -0.037 0.000 0.850 210 L CB -0.415 41.615 42.059 -0.050 0.000 0.966 210 L HN 0.503 nan 8.230 nan 0.000 0.454 211 G N 1.222 109.967 108.800 -0.092 0.000 2.273 211 G HA2 -0.344 3.616 3.960 0.001 0.000 0.280 211 G HA3 -0.344 3.616 3.960 0.001 0.000 0.280 211 G C 0.088 174.882 174.900 -0.176 0.000 1.047 211 G CA 0.542 45.564 45.100 -0.130 0.000 0.869 211 G HN 0.425 nan 8.290 nan 0.000 0.502 212 N N -0.121 118.443 118.700 -0.228 0.000 2.844 212 N HA 0.448 5.189 4.740 0.001 0.000 0.268 212 N C -1.115 174.166 175.510 -0.382 0.000 1.574 212 N CA -2.110 50.796 53.050 -0.241 0.000 0.838 212 N CB 1.255 39.639 38.487 -0.171 0.000 1.177 212 N HN 0.062 nan 8.380 nan 0.000 0.495 213 P HA -0.071 nan 4.420 nan 0.000 0.219 213 P C 1.009 177.696 177.300 -1.022 0.000 1.150 213 P CA 0.868 63.330 63.100 -1.063 0.000 0.814 213 P CB 0.602 31.330 31.700 -1.621 0.000 0.787 214 E N -0.198 119.630 120.200 -0.620 0.000 2.046 214 E HA -0.092 4.259 4.350 0.001 0.000 0.190 214 E C 2.234 178.752 176.600 -0.137 0.000 0.982 214 E CA 1.188 57.463 56.400 -0.209 0.000 0.800 214 E CB -0.913 28.871 29.700 0.141 0.000 0.756 214 E HN 0.106 nan 8.360 nan 0.000 0.449 215 G N 0.771 109.486 108.800 -0.141 0.000 2.442 215 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 215 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 215 G C 1.628 176.462 174.900 -0.110 0.000 1.141 215 G CA 0.995 46.033 45.100 -0.103 0.000 0.763 215 G HN 0.413 nan 8.290 nan 0.000 0.554 216 A N 0.156 122.865 122.820 -0.183 0.000 1.877 216 A HA 0.002 4.323 4.320 0.001 0.000 0.216 216 A C 2.370 179.930 177.584 -0.041 0.000 1.186 216 A CA 2.213 54.173 52.037 -0.128 0.000 0.620 216 A CB -0.320 18.617 19.000 -0.105 0.000 0.822 216 A HN 0.332 nan 8.150 nan 0.000 0.443 217 M N -0.442 119.081 119.600 -0.128 0.000 2.200 217 M HA 0.009 4.489 4.480 0.001 0.000 0.265 217 M C 1.907 178.234 176.300 0.044 0.000 1.066 217 M CA 1.435 56.710 55.300 -0.042 0.000 1.127 217 M CB -0.400 32.151 32.600 -0.082 0.000 1.379 217 M HN 0.347 nan 8.290 nan 0.000 0.420 218 K N -1.235 119.196 120.400 0.051 0.000 2.057 218 K HA -0.175 4.146 4.320 0.001 0.000 0.207 218 K C 1.961 178.603 176.600 0.070 0.000 1.049 218 K CA 1.522 57.849 56.287 0.068 0.000 0.931 218 K CB -0.428 32.113 32.500 0.068 0.000 0.714 218 K HN 0.242 nan 8.250 nan 0.000 0.440 219 F N 1.350 121.253 119.950 -0.078 0.000 2.102 219 F HA -0.258 4.270 4.527 0.001 0.000 0.298 219 F C 2.211 177.968 175.800 -0.072 0.000 1.105 219 F CA 1.518 59.459 58.000 -0.099 0.000 1.239 219 F CB -0.151 38.733 39.000 -0.195 0.000 0.991 219 F HN -0.003 nan 8.300 nan 0.000 0.474 220 A N 0.283 123.108 122.820 0.008 0.000 1.877 220 A HA -0.205 4.115 4.320 0.001 0.000 0.216 220 A C 2.045 179.588 177.584 -0.068 0.000 1.186 220 A CA 1.839 53.843 52.037 -0.056 0.000 0.620 220 A CB -1.013 17.991 19.000 0.007 0.000 0.822 220 A HN 0.473 nan 8.150 nan 0.000 0.443 221 N N -0.212 118.476 118.700 -0.020 0.000 2.036 221 N HA -0.164 4.577 4.740 0.001 0.000 0.195 221 N C 1.857 177.344 175.510 -0.038 0.000 1.037 221 N CA 1.380 54.426 53.050 -0.006 0.000 0.855 221 N CB -0.475 38.030 38.487 0.029 0.000 1.033 221 N HN 0.452 nan 8.380 nan 0.000 0.423 222 R N 0.316 120.774 120.500 -0.071 0.000 2.113 222 R HA -0.124 4.217 4.340 0.001 0.000 0.244 222 R C 1.944 178.180 176.300 -0.106 0.000 1.142 222 R CA 1.628 57.674 56.100 -0.091 0.000 0.953 222 R CB -0.380 29.837 30.300 -0.138 0.000 0.860 222 R HN 0.249 nan 8.270 nan 0.000 0.438 223 A N 0.458 123.173 122.820 -0.176 0.000 2.014 223 A HA -0.060 4.260 4.320 0.001 0.000 0.218 223 A C 2.078 179.633 177.584 -0.049 0.000 1.163 223 A CA 0.816 52.781 52.037 -0.121 0.000 0.652 223 A CB -0.267 18.599 19.000 -0.222 0.000 0.808 223 A HN 0.216 nan 8.150 nan 0.000 0.449 224 I N -0.799 119.744 120.570 -0.044 0.000 2.202 224 I HA -0.248 3.923 4.170 0.001 0.000 0.242 224 I C 2.682 178.805 176.117 0.010 0.000 1.091 224 I CA 1.127 62.424 61.300 -0.005 0.000 1.368 224 I CB -0.286 37.717 38.000 0.005 0.000 1.058 224 I HN 0.299 nan 8.210 nan 0.000 0.410 225 Q N 0.524 120.323 119.800 -0.002 0.000 2.172 225 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 225 Q C 2.404 178.403 176.000 -0.003 0.000 0.964 225 Q CA 1.577 57.382 55.803 0.004 0.000 0.855 225 Q CB -0.154 28.584 28.738 0.001 0.000 0.918 225 Q HN 0.560 nan 8.270 nan 0.000 0.444 226 A N 0.657 123.465 122.820 -0.021 0.000 1.930 226 A HA -0.018 4.303 4.320 0.001 0.000 0.217 226 A C 2.262 179.808 177.584 -0.064 0.000 1.175 226 A CA 1.570 53.579 52.037 -0.046 0.000 0.627 226 A CB -0.461 18.510 19.000 -0.048 0.000 0.815 226 A HN 0.345 nan 8.150 nan 0.000 0.443 227 A N -0.466 122.332 122.820 -0.038 0.000 1.898 227 A HA -0.092 4.228 4.320 0.001 0.000 0.216 227 A C 1.960 179.613 177.584 0.116 0.000 1.181 227 A CA 1.969 53.974 52.037 -0.052 0.000 0.620 227 A CB -0.428 18.535 19.000 -0.062 0.000 0.819 227 A HN 0.445 nan 8.150 nan 0.000 0.442 228 E N 0.636 120.919 120.200 0.137 0.000 2.106 228 E HA -0.121 4.229 4.350 0.001 0.000 0.192 228 E C 1.223 177.889 176.600 0.111 0.000 0.984 228 E CA 1.346 57.847 56.400 0.167 0.000 0.806 228 E CB -0.345 29.409 29.700 0.090 0.000 0.750 228 E HN 0.653 nan 8.360 nan 0.000 0.458 229 N N -0.522 118.212 118.700 0.056 0.000 2.515 229 N HA 0.042 4.782 4.740 0.001 0.000 0.191 229 N C -0.689 174.835 175.510 0.024 0.000 1.182 229 N CA 0.123 53.188 53.050 0.025 0.000 0.879 229 N CB 0.424 38.910 38.487 -0.001 0.000 0.984 229 N HN -0.113 nan 8.380 nan 0.000 0.453 230 S N 0.485 116.231 115.700 0.077 0.000 2.608 230 S HA 0.579 5.050 4.470 0.001 0.000 0.291 230 S C 0.027 174.785 174.600 0.263 0.000 1.146 230 S CA -0.791 57.474 58.200 0.107 0.000 1.043 230 S CB 1.689 64.901 63.200 0.021 0.000 1.037 230 S HN 0.550 nan 8.310 nan 0.000 0.520 234 S N 0.726 116.377 115.700 -0.082 0.000 2.526 234 S HA 0.089 4.559 4.470 0.001 0.000 0.247 234 S C 0.285 174.801 174.600 -0.141 0.000 1.076 234 S CA -0.226 57.906 58.200 -0.113 0.000 1.105 234 S CB -0.053 63.098 63.200 -0.082 0.000 0.793 234 S HN 0.223 nan 8.310 nan 0.000 0.458 235 E N 1.922 122.033 120.200 -0.149 0.000 2.481 235 E HA -0.062 4.289 4.350 0.001 0.000 0.263 235 E C -0.069 176.385 176.600 -0.243 0.000 0.992 235 E CA 0.195 56.512 56.400 -0.139 0.000 0.938 235 E CB 0.440 30.092 29.700 -0.080 0.000 0.933 235 E HN 0.359 nan 8.360 nan 0.000 0.453 236 Q N 4.104 123.824 119.800 -0.133 0.000 2.279 236 Q HA 0.208 4.548 4.340 0.001 0.000 0.256 236 Q C -0.888 175.124 176.000 0.019 0.000 0.937 236 Q CA -0.374 55.360 55.803 -0.115 0.000 0.933 236 Q CB 0.605 29.322 28.738 -0.035 0.000 1.189 236 Q HN 0.473 nan 8.270 nan 0.000 0.417 237 F N 1.135 121.087 119.950 0.003 0.000 2.403 237 F HA 0.136 4.664 4.527 0.001 0.000 0.320 237 F C 1.330 177.138 175.800 0.013 0.000 1.176 237 F CA -1.008 56.996 58.000 0.007 0.000 1.206 237 F CB 0.938 39.943 39.000 0.008 0.000 1.235 237 F HN 0.620 nan 8.300 nan 0.000 0.565 238 S N 0.370 116.206 115.700 0.226 0.000 2.576 238 S HA -0.045 4.425 4.470 0.001 0.000 0.272 238 S C 0.972 175.641 174.600 0.114 0.000 1.352 238 S CA -0.432 57.843 58.200 0.124 0.000 1.021 238 S CB 1.199 64.446 63.200 0.079 0.000 0.887 238 S HN 0.850 nan 8.310 nan 0.000 0.542 239 E N 1.694 121.942 120.200 0.080 0.000 2.085 239 E HA -0.276 4.074 4.350 0.001 0.000 0.194 239 E C 1.318 177.955 176.600 0.062 0.000 0.994 239 E CA 1.432 57.871 56.400 0.066 0.000 0.801 239 E CB -0.264 29.465 29.700 0.049 0.000 0.743 239 E HN 0.731 nan 8.360 nan 0.000 0.453 240 N N -0.081 118.653 118.700 0.057 0.000 2.244 240 N HA -0.084 4.656 4.740 0.001 0.000 0.183 240 N C 1.735 177.273 175.510 0.046 0.000 1.016 240 N CA 1.457 54.537 53.050 0.050 0.000 0.866 240 N CB -0.410 38.108 38.487 0.050 0.000 0.980 240 N HN 0.177 nan 8.380 nan 0.000 0.430 241 T N 1.689 116.271 114.554 0.047 0.000 2.674 241 T HA -0.085 4.266 4.350 0.001 0.000 0.265 241 T C 1.573 176.312 174.700 0.065 0.000 1.039 241 T CA 0.991 63.106 62.100 0.024 0.000 1.150 241 T CB -0.064 68.780 68.868 -0.039 0.000 0.864 241 T HN 0.225 nan 8.240 nan 0.000 0.427 242 E N 1.282 121.548 120.200 0.111 0.000 2.110 242 E HA -0.092 4.259 4.350 0.001 0.000 0.193 242 E C 2.231 178.871 176.600 0.068 0.000 0.988 242 E CA 1.000 57.467 56.400 0.112 0.000 0.804 242 E CB -0.198 29.569 29.700 0.112 0.000 0.745 242 E HN 0.486 nan 8.360 nan 0.000 0.458 243 K N 0.371 120.803 120.400 0.053 0.000 2.057 243 K HA -0.079 4.241 4.320 0.001 0.000 0.207 243 K C 2.346 178.963 176.600 0.029 0.000 1.049 243 K CA 0.886 57.195 56.287 0.037 0.000 0.931 243 K CB -0.132 32.388 32.500 0.033 0.000 0.714 243 K HN 0.070 nan 8.250 nan 0.000 0.440 244 L N 0.650 121.889 121.223 0.028 0.000 2.109 244 L HA -0.116 4.224 4.340 0.001 0.000 0.207 244 L C 2.197 179.075 176.870 0.012 0.000 1.086 244 L CA 0.706 55.555 54.840 0.014 0.000 0.760 244 L CB -0.215 41.848 42.059 0.008 0.000 0.910 244 L HN 0.153 nan 8.230 nan 0.000 0.437 245 L N -0.205 121.034 121.223 0.027 0.000 2.093 245 L HA -0.227 4.114 4.340 0.001 0.000 0.208 245 L C 2.682 179.572 176.870 0.032 0.000 1.085 245 L CA 1.234 56.094 54.840 0.033 0.000 0.755 245 L CB -0.434 41.665 42.059 0.067 0.000 0.904 245 L HN 0.264 nan 8.230 nan 0.000 0.435 246 K N 0.965 121.386 120.400 0.035 0.000 2.026 246 K HA -0.190 4.130 4.320 0.001 0.000 0.208 246 K C 2.107 178.718 176.600 0.019 0.000 1.048 246 K CA 1.515 57.819 56.287 0.029 0.000 0.929 246 K CB -0.115 32.402 32.500 0.029 0.000 0.713 246 K HN 0.185 nan 8.250 nan 0.000 0.439 247 I N 1.288 121.865 120.570 0.012 0.000 2.208 247 I HA -0.322 3.849 4.170 0.001 0.000 0.245 247 I C 2.255 178.368 176.117 -0.005 0.000 1.097 247 I CA 1.154 62.454 61.300 0.000 0.000 1.363 247 I CB -0.221 37.775 38.000 -0.006 0.000 1.051 247 I HN 0.187 nan 8.210 nan 0.000 0.413 248 L N 0.007 121.228 121.223 -0.003 0.000 2.046 248 L HA -0.194 4.146 4.340 0.001 0.000 0.208 248 L C 2.799 179.675 176.870 0.010 0.000 1.077 248 L CA 1.427 56.264 54.840 -0.006 0.000 0.747 248 L CB -0.517 41.535 42.059 -0.012 0.000 0.896 248 L HN 0.138 nan 8.230 nan 0.000 0.432 249 R N -0.170 120.341 120.500 0.019 0.000 2.073 249 R HA -0.156 4.184 4.340 0.001 0.000 0.234 249 R C 1.952 178.274 176.300 0.036 0.000 1.134 249 R CA 1.601 57.719 56.100 0.031 0.000 0.952 249 R CB -0.406 29.913 30.300 0.031 0.000 0.850 249 R HN 0.337 nan 8.270 nan 0.000 0.433 250 D N 0.176 120.592 120.400 0.027 0.000 2.149 250 D HA -0.143 4.497 4.640 0.001 0.000 0.198 250 D C 1.489 177.809 176.300 0.034 0.000 0.990 250 D CA 1.066 55.083 54.000 0.028 0.000 0.839 250 D CB -0.347 40.463 40.800 0.017 0.000 0.948 250 D HN 0.241 nan 8.370 nan 0.000 0.460 251 N N 0.067 118.779 118.700 0.020 0.000 2.216 251 N HA -0.076 4.665 4.740 0.001 0.000 0.183 251 N C 1.953 177.516 175.510 0.088 0.000 1.017 251 N CA 0.512 53.569 53.050 0.012 0.000 0.861 251 N CB 0.287 38.740 38.487 -0.057 0.000 0.986 251 N HN 0.066 nan 8.380 nan 0.000 0.428 252 V N 1.479 121.452 119.914 0.098 0.000 2.358 252 V HA -0.201 3.920 4.120 0.001 0.000 0.246 252 V C 2.688 178.907 176.094 0.208 0.000 1.047 252 V CA 1.987 64.392 62.300 0.175 0.000 1.035 252 V CB -0.728 31.171 31.823 0.126 0.000 0.658 252 V HN 0.411 nan 8.190 nan 0.000 0.452 253 S N -0.048 115.727 115.700 0.126 0.000 2.368 253 S HA -0.292 4.179 4.470 0.001 0.000 0.224 253 S C 1.970 176.628 174.600 0.096 0.000 1.029 253 S CA 1.669 59.925 58.200 0.094 0.000 0.988 253 S CB -0.492 62.743 63.200 0.058 0.000 0.838 253 S HN 0.651 nan 8.310 nan 0.000 0.462 254 Q N -0.189 119.678 119.800 0.112 0.000 2.135 254 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 254 Q C 1.933 178.039 176.000 0.177 0.000 0.981 254 Q CA 1.732 57.605 55.803 0.115 0.000 0.856 254 Q CB -0.317 28.483 28.738 0.105 0.000 0.902 254 Q HN 0.861 nan 8.270 nan 0.000 0.425 255 W N 1.508 122.845 121.300 0.063 0.000 2.409 255 W HA -0.150 4.510 4.660 0.001 0.000 0.299 255 W C 1.103 177.658 176.519 0.060 0.000 1.203 255 W CA 1.228 58.630 57.345 0.093 0.000 1.298 255 W CB 0.079 29.624 29.460 0.141 0.000 1.127 255 W HN 0.172 nan 8.180 nan 0.000 0.528 256 E N 0.241 120.429 120.200 -0.020 0.000 2.204 256 E HA -0.200 4.151 4.350 0.001 0.000 0.195 256 E C 0.582 177.093 176.600 -0.147 0.000 0.990 256 E CA 0.856 57.177 56.400 -0.132 0.000 0.821 256 E CB -0.202 29.509 29.700 0.018 0.000 0.750 256 E HN 0.371 nan 8.360 nan 0.000 0.477 257 Q N 0.188 119.939 119.800 -0.081 0.000 2.771 257 Q HA 0.388 4.729 4.340 0.001 0.000 0.239 257 Q C -0.261 175.690 176.000 -0.082 0.000 1.231 257 Q CA -0.335 55.427 55.803 -0.068 0.000 1.056 257 Q CB 1.425 30.151 28.738 -0.021 0.000 1.284 257 Q HN 0.208 nan 8.270 nan 0.000 0.558 258 G N 0.000 108.708 108.800 -0.154 0.000 5.446 258 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 258 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 258 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 258 G HN 0.000 nan 8.290 nan 0.000 0.925