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 1zjp_1_A DATA FIRST_RESID 64 DATA SEQUENCE VSLPRMVYPQ PKVLTPCRKD VLVVTPWLAP IVWEGTFNID ILNEQFRLQN DATA SEQUENCE TTIGLTVFAI KKYVAFLKLF LETAEKHFMV GHRVHYYVFT DQPAAVPRVT DATA SEQUENCE LGTGRQLSVL EVXXXXXXXX XXXXXXXXXX XXXERRFLSE VDYLVCVDVD DATA SEQUENCE MEFRDHVGVE ILTPLFGTLH PSFYGSSREA FTYERRPQSQ AYIPKDEGDF DATA SEQUENCE YYMGAFFGGS VQEVQRLTRA CHQAMMVDQA NGIEAVWHDE SHLNKYLLRH DATA SEQUENCE KPTKVLSPEY LWDQQLLGWP AVLRKLRFTA VP 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 64 V HA 0.000 nan 4.120 nan 0.000 0.244 64 V C 0.000 176.094 176.094 -0.001 0.000 1.182 64 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 64 V CB 0.000 31.824 31.823 0.001 0.000 1.184 65 S N 3.354 119.057 115.700 0.005 0.000 2.562 65 S HA 0.553 5.023 4.470 0.000 0.000 0.281 65 S C -0.170 174.439 174.600 0.015 0.000 1.333 65 S CA -0.290 57.915 58.200 0.010 0.000 1.052 65 S CB 0.166 63.373 63.200 0.011 0.000 0.884 65 S HN 0.519 nan 8.310 nan 0.000 0.506 66 L N 6.036 127.272 121.223 0.021 0.000 2.452 66 L HA 0.400 4.740 4.340 0.000 0.000 0.267 66 L C -1.347 175.545 176.870 0.037 0.000 1.188 66 L CA -1.560 53.299 54.840 0.032 0.000 0.821 66 L CB 0.203 42.290 42.059 0.046 0.000 1.102 66 L HN 0.627 nan 8.230 nan 0.000 0.470 67 P HA 0.156 nan 4.420 nan 0.000 0.279 67 P C -1.025 176.303 177.300 0.047 0.000 1.276 67 P CA -0.908 62.213 63.100 0.036 0.000 0.801 67 P CB 0.671 32.390 31.700 0.032 0.000 1.127 68 R N 1.012 121.532 120.500 0.033 0.000 2.585 68 R HA 0.236 4.576 4.340 0.000 0.000 0.275 68 R C -0.538 175.789 176.300 0.045 0.000 1.018 68 R CA 0.498 56.614 56.100 0.027 0.000 1.072 68 R CB -0.143 30.162 30.300 0.008 0.000 0.953 68 R HN 0.461 nan 8.270 nan 0.000 0.419 69 M N 4.160 123.793 119.600 0.055 0.000 2.446 69 M HA 0.297 4.777 4.480 0.000 0.000 0.294 69 M C -1.339 174.935 176.300 -0.043 0.000 1.158 69 M CA -1.075 54.288 55.300 0.106 0.000 0.899 69 M CB 2.718 35.502 32.600 0.307 0.000 1.687 69 M HN 0.279 nan 8.290 nan 0.000 0.455 70 V N 3.826 123.729 119.914 -0.017 0.000 2.357 70 V HA 0.611 4.731 4.120 0.000 0.000 0.284 70 V C -1.268 174.803 176.094 -0.038 0.000 1.018 70 V CA -0.480 61.736 62.300 -0.140 0.000 0.841 70 V CB 0.668 32.453 31.823 -0.064 0.000 0.991 70 V HN 0.814 nan 8.190 nan 0.000 0.437 71 Y N 3.446 123.749 120.300 0.004 0.000 2.670 71 Y HA 0.823 5.373 4.550 0.000 0.000 0.334 71 Y C -2.972 172.927 175.900 -0.001 0.000 1.185 71 Y CA -3.400 54.701 58.100 0.002 0.000 1.053 71 Y CB 0.112 38.576 38.460 0.006 0.000 1.298 71 Y HN 0.404 nan 8.280 nan 0.000 0.459 72 P HA 0.068 nan 4.420 nan 0.000 0.264 72 P C -0.858 176.557 177.300 0.191 0.000 1.193 72 P CA -0.149 63.030 63.100 0.132 0.000 0.763 72 P CB 0.619 32.376 31.700 0.096 0.000 0.810 73 Q N 4.898 124.749 119.800 0.085 0.000 2.311 73 Q HA 0.115 4.455 4.340 0.000 0.000 0.272 73 Q C -1.919 174.137 176.000 0.094 0.000 1.012 73 Q CA -1.607 54.249 55.803 0.089 0.000 0.891 73 Q CB 0.335 29.088 28.738 0.025 0.000 1.201 73 Q HN 0.335 nan 8.270 nan 0.000 0.391 74 P HA 0.092 nan 4.420 nan 0.000 0.271 74 P C -1.325 176.002 177.300 0.046 0.000 1.216 74 P CA -0.059 63.084 63.100 0.071 0.000 0.776 74 P CB 0.654 32.398 31.700 0.074 0.000 0.881 75 K N 2.692 123.110 120.400 0.030 0.000 2.334 75 K HA 0.182 4.502 4.320 0.000 0.000 0.265 75 K C 1.249 177.859 176.600 0.016 0.000 1.039 75 K CA -0.872 55.427 56.287 0.020 0.000 0.920 75 K CB 1.174 33.681 32.500 0.012 0.000 1.160 75 K HN 0.092 nan 8.250 nan 0.000 0.451 76 V N 2.347 122.271 119.914 0.017 0.000 2.380 76 V HA -0.227 3.893 4.120 0.000 0.000 0.251 76 V C 1.642 177.742 176.094 0.010 0.000 1.063 76 V CA 1.697 64.006 62.300 0.015 0.000 1.055 76 V CB -0.399 31.433 31.823 0.016 0.000 0.657 76 V HN 0.584 nan 8.190 nan 0.000 0.455 77 L N -0.521 120.707 121.223 0.007 0.000 2.685 77 L HA 0.176 4.517 4.340 0.000 0.000 0.233 77 L C 0.223 177.093 176.870 0.000 0.000 1.173 77 L CA 0.186 55.028 54.840 0.004 0.000 0.961 77 L CB -0.143 41.918 42.059 0.003 0.000 1.217 77 L HN 0.211 nan 8.230 nan 0.000 0.478 78 T N 1.917 116.471 114.554 0.000 0.000 2.934 78 T HA 0.309 4.659 4.350 0.000 0.000 0.328 78 T C -2.314 172.382 174.700 -0.007 0.000 1.068 78 T CA -1.043 61.054 62.100 -0.005 0.000 1.018 78 T CB 1.629 70.494 68.868 -0.005 0.000 1.009 78 T HN -0.043 nan 8.240 nan 0.000 0.471 79 P HA 0.085 nan 4.420 nan 0.000 0.268 79 P C 1.162 178.448 177.300 -0.024 0.000 1.205 79 P CA -0.360 62.730 63.100 -0.016 0.000 0.771 79 P CB 0.811 32.498 31.700 -0.022 0.000 0.858 80 C N 4.487 123.774 119.300 -0.020 0.000 2.418 80 C HA -0.054 4.406 4.460 0.000 0.000 0.280 80 C C 1.016 175.974 174.990 -0.054 0.000 1.223 80 C CA 0.845 59.847 59.018 -0.027 0.000 1.736 80 C CB -0.784 26.952 27.740 -0.007 0.000 2.056 80 C HN 0.513 nan 8.230 nan 0.000 0.459 81 R N 0.148 120.602 120.500 -0.076 0.000 2.628 81 R HA 0.322 4.663 4.340 0.000 0.000 0.288 81 R C -0.024 176.205 176.300 -0.118 0.000 0.980 81 R CA -0.349 55.675 56.100 -0.128 0.000 0.891 81 R CB 1.168 31.333 30.300 -0.225 0.000 1.188 81 R HN 0.511 nan 8.270 nan 0.000 0.450 82 K N 0.615 120.948 120.400 -0.111 0.000 2.358 82 K HA 0.031 4.351 4.320 0.000 0.000 0.200 82 K C 0.310 176.850 176.600 -0.100 0.000 1.030 82 K CA 0.218 56.454 56.287 -0.085 0.000 1.097 82 K CB 0.685 33.150 32.500 -0.059 0.000 0.862 82 K HN 0.499 nan 8.250 nan 0.000 0.534 83 D N 0.449 120.758 120.400 -0.152 0.000 2.389 83 D HA -0.027 4.613 4.640 0.000 0.000 0.206 83 D C 0.716 176.886 176.300 -0.217 0.000 1.055 83 D CA 0.118 54.023 54.000 -0.158 0.000 0.856 83 D CB 0.240 40.942 40.800 -0.162 0.000 0.957 83 D HN 0.005 nan 8.370 nan 0.000 0.509 84 V N -2.426 117.298 119.914 -0.316 0.000 3.159 84 V HA 0.540 4.660 4.120 0.000 0.000 0.308 84 V C -0.893 175.080 176.094 -0.201 0.000 1.190 84 V CA -1.499 60.574 62.300 -0.378 0.000 1.037 84 V CB 2.121 33.293 31.823 -1.086 0.000 1.060 84 V HN -0.021 nan 8.190 nan 0.000 0.437 85 L N 3.162 124.382 121.223 -0.004 0.000 2.361 85 L HA 0.551 4.891 4.340 0.000 0.000 0.278 85 L C 0.869 177.855 176.870 0.192 0.000 1.113 85 L CA 0.762 55.665 54.840 0.104 0.000 0.849 85 L CB 1.480 43.657 42.059 0.195 0.000 1.155 85 L HN 0.909 nan 8.230 nan 0.000 0.452 86 V N 3.505 123.495 119.914 0.126 0.000 3.578 86 V HA 0.404 4.524 4.120 0.000 0.000 0.290 86 V C 0.142 176.309 176.094 0.122 0.000 1.376 86 V CA 0.158 62.576 62.300 0.197 0.000 1.083 86 V CB 0.313 32.216 31.823 0.134 0.000 0.911 86 V HN 0.483 nan 8.190 nan 0.000 0.433 87 V N 1.293 121.245 119.914 0.064 0.000 2.851 87 V HA 0.652 4.772 4.120 0.000 0.000 0.307 87 V C 0.181 176.229 176.094 -0.077 0.000 1.129 87 V CA 0.480 62.771 62.300 -0.015 0.000 0.932 87 V CB 2.412 34.228 31.823 -0.012 0.000 1.024 87 V HN 0.670 nan 8.190 nan 0.000 0.426 88 T N 3.787 118.189 114.554 -0.254 0.000 2.816 88 T HA 0.450 4.800 4.350 0.000 0.000 0.282 88 T C -1.955 172.497 174.700 -0.414 0.000 0.993 88 T CA -1.224 60.587 62.100 -0.482 0.000 0.994 88 T CB 1.237 69.288 68.868 -1.361 0.000 1.025 88 T HN 0.520 nan 8.240 nan 0.000 0.529 89 P HA 0.084 nan 4.420 nan 0.000 0.228 89 P C 0.296 177.671 177.300 0.124 0.000 1.151 89 P CA 0.578 63.673 63.100 -0.009 0.000 0.770 89 P CB -0.175 31.603 31.700 0.129 0.000 0.786 90 W N -1.783 119.578 121.300 0.103 0.000 3.194 90 W HA 0.503 5.164 4.660 0.000 0.000 0.408 90 W C -0.322 176.248 176.519 0.084 0.000 1.072 90 W CA -0.570 56.824 57.345 0.082 0.000 1.953 90 W CB -0.958 28.550 29.460 0.079 0.000 1.091 90 W HN -0.332 nan 8.180 nan 0.000 0.699 91 L N 0.592 121.784 121.223 -0.052 0.000 3.717 91 L HA -0.252 4.088 4.340 0.000 0.000 0.411 91 L C 0.501 177.348 176.870 -0.038 0.000 1.233 91 L CA 0.591 55.412 54.840 -0.032 0.000 0.917 91 L CB -2.160 39.932 42.059 0.055 0.000 1.902 91 L HN 0.405 nan 8.230 nan 0.000 0.894 92 A N -0.495 122.209 122.820 -0.193 0.000 2.292 92 A HA 0.792 5.112 4.320 0.000 0.000 0.319 92 A C -2.214 175.318 177.584 -0.085 0.000 1.206 92 A CA -1.448 50.551 52.037 -0.062 0.000 0.835 92 A CB 0.719 19.742 19.000 0.040 0.000 1.164 92 A HN 0.007 nan 8.150 nan 0.000 0.505 93 P HA 0.232 nan 4.420 nan 0.000 0.268 93 P C -0.777 176.500 177.300 -0.038 0.000 1.205 93 P CA 0.295 63.389 63.100 -0.011 0.000 0.771 93 P CB 0.466 32.169 31.700 0.004 0.000 0.858 94 I N 2.619 123.189 120.570 -0.000 0.000 2.330 94 I HA 0.165 4.335 4.170 0.000 0.000 0.289 94 I C -0.187 175.907 176.117 -0.037 0.000 1.001 94 I CA -1.041 60.220 61.300 -0.064 0.000 1.193 94 I CB 1.457 39.480 38.000 0.038 0.000 1.345 94 I HN -0.032 nan 8.210 nan 0.000 0.461 95 V N 6.391 126.175 119.914 -0.217 0.000 2.387 95 V HA 0.106 4.226 4.120 0.000 0.000 0.260 95 V C -0.616 175.430 176.094 -0.079 0.000 1.054 95 V CA -0.094 62.141 62.300 -0.108 0.000 0.967 95 V CB -0.638 31.010 31.823 -0.291 0.000 1.036 95 V HN 0.572 nan 8.190 nan 0.000 0.481 96 W N 1.966 123.383 121.300 0.196 0.000 2.864 96 W HA 0.580 5.240 4.660 0.001 0.000 0.343 96 W C 0.117 176.734 176.519 0.164 0.000 1.109 96 W CA -1.017 56.421 57.345 0.156 0.000 1.192 96 W CB 1.154 30.644 29.460 0.049 0.000 1.426 96 W HN 0.427 nan 8.180 nan 0.000 0.529 97 E N 0.705 121.103 120.200 0.329 0.000 2.415 97 E HA 0.382 4.733 4.350 0.000 0.000 0.263 97 E C 0.999 177.566 176.600 -0.054 0.000 0.995 97 E CA 1.873 58.294 56.400 0.035 0.000 0.915 97 E CB 0.428 30.142 29.700 0.024 0.000 0.951 97 E HN 0.678 nan 8.360 nan 0.000 0.449 98 G N 2.826 111.463 108.800 -0.272 0.000 2.238 98 G HA2 -0.314 3.647 3.960 0.000 0.000 0.217 98 G HA3 -0.314 3.647 3.960 0.000 0.000 0.217 98 G C 0.990 175.808 174.900 -0.137 0.000 0.996 98 G CA 0.639 45.627 45.100 -0.187 0.000 0.632 98 G HN 0.810 nan 8.290 nan 0.000 0.503 99 T N -1.114 113.402 114.554 -0.063 0.000 3.067 99 T HA 0.539 4.889 4.350 0.000 0.000 0.257 99 T C 0.733 175.507 174.700 0.123 0.000 1.105 99 T CA 1.030 63.179 62.100 0.083 0.000 1.104 99 T CB -0.178 68.835 68.868 0.242 0.000 0.925 99 T HN 1.344 nan 8.240 nan 0.000 0.498 100 F N 0.095 120.051 119.950 0.011 0.000 2.588 100 F HA 0.690 5.217 4.527 0.001 0.000 0.314 100 F C -0.800 174.970 175.800 -0.050 0.000 1.069 100 F CA -2.048 55.940 58.000 -0.020 0.000 0.931 100 F CB 1.167 40.159 39.000 -0.014 0.000 1.260 100 F HN -0.098 nan 8.300 nan 0.000 0.465 101 N N 2.737 121.496 118.700 0.100 0.000 2.485 101 N HA 0.279 5.019 4.740 0.000 0.000 0.243 101 N C 0.537 176.114 175.510 0.113 0.000 0.987 101 N CA -0.549 52.491 53.050 -0.018 0.000 0.940 101 N CB 0.972 39.359 38.487 -0.167 0.000 1.122 101 N HN 0.831 nan 8.380 nan 0.000 0.509 102 I N 3.285 123.955 120.570 0.166 0.000 2.567 102 I HA -0.171 3.999 4.170 0.000 0.000 0.257 102 I C 1.147 177.315 176.117 0.087 0.000 1.184 102 I CA 1.324 62.733 61.300 0.181 0.000 1.451 102 I CB -0.109 37.952 38.000 0.102 0.000 1.089 102 I HN 0.668 nan 8.210 nan 0.000 0.441 103 D N 0.345 120.765 120.400 0.034 0.000 2.097 103 D HA -0.136 4.504 4.640 0.000 0.000 0.197 103 D C 2.328 178.644 176.300 0.027 0.000 0.984 103 D CA 1.589 55.608 54.000 0.031 0.000 0.826 103 D CB -0.167 40.645 40.800 0.020 0.000 0.973 103 D HN 0.374 nan 8.370 nan 0.000 0.460 104 I N 0.666 121.215 120.570 -0.035 0.000 2.179 104 I HA -0.232 3.938 4.170 0.000 0.000 0.242 104 I C 2.453 178.598 176.117 0.047 0.000 1.088 104 I CA 0.734 62.010 61.300 -0.040 0.000 1.357 104 I CB -0.230 37.677 38.000 -0.155 0.000 1.051 104 I HN -0.033 nan 8.210 nan 0.000 0.409 105 L N 0.418 121.693 121.223 0.086 0.000 2.046 105 L HA -0.219 4.121 4.340 0.000 0.000 0.208 105 L C 2.351 179.384 176.870 0.272 0.000 1.077 105 L CA 1.211 56.160 54.840 0.181 0.000 0.747 105 L CB -0.805 41.329 42.059 0.126 0.000 0.896 105 L HN 0.324 nan 8.230 nan 0.000 0.432 106 N N -0.224 118.600 118.700 0.206 0.000 2.120 106 N HA -0.178 4.562 4.740 0.000 0.000 0.188 106 N C 1.802 177.464 175.510 0.253 0.000 1.024 106 N CA 1.075 54.296 53.050 0.286 0.000 0.852 106 N CB -0.132 38.475 38.487 0.200 0.000 1.003 106 N HN 0.314 nan 8.380 nan 0.000 0.424 107 E N 1.286 121.574 120.200 0.147 0.000 2.051 107 E HA -0.166 4.184 4.350 0.000 0.000 0.192 107 E C 1.951 178.606 176.600 0.093 0.000 0.991 107 E CA 0.941 57.400 56.400 0.098 0.000 0.799 107 E CB -0.218 29.521 29.700 0.066 0.000 0.748 107 E HN 0.523 nan 8.360 nan 0.000 0.449 108 Q N -0.588 119.258 119.800 0.075 0.000 2.061 108 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 108 Q C 2.150 178.093 176.000 -0.094 0.000 0.984 108 Q CA 1.478 57.254 55.803 -0.044 0.000 0.846 108 Q CB -0.245 28.413 28.738 -0.135 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N 0.015 120.003 119.950 0.062 0.000 2.293 109 F HA -0.053 4.474 4.527 0.000 0.000 0.297 109 F C 2.394 178.287 175.800 0.155 0.000 1.089 109 F CA 0.584 58.632 58.000 0.078 0.000 1.377 109 F CB 0.098 39.074 39.000 -0.040 0.000 1.051 109 F HN -0.080 nan 8.300 nan 0.000 0.511 110 R N 0.402 121.103 120.500 0.334 0.000 2.092 110 R HA -0.015 4.326 4.340 0.000 0.000 0.231 110 R C 2.171 178.533 176.300 0.102 0.000 1.119 110 R CA 0.819 57.029 56.100 0.183 0.000 0.970 110 R CB -1.063 29.267 30.300 0.049 0.000 0.864 110 R HN 0.340 nan 8.270 nan 0.000 0.440 111 L N 0.986 122.254 121.223 0.074 0.000 2.353 111 L HA -0.146 4.195 4.340 0.000 0.000 0.220 111 L C 1.637 178.527 176.870 0.034 0.000 1.133 111 L CA 1.024 55.886 54.840 0.037 0.000 0.798 111 L CB -0.165 41.904 42.059 0.015 0.000 0.922 111 L HN 0.066 nan 8.230 nan 0.000 0.445 112 Q N -0.887 118.943 119.800 0.050 0.000 2.282 112 Q HA 0.064 4.405 4.340 0.000 0.000 0.206 112 Q C 0.154 176.207 176.000 0.088 0.000 0.878 112 Q CA -0.115 55.718 55.803 0.050 0.000 0.944 112 Q CB 0.187 28.942 28.738 0.028 0.000 1.100 112 Q HN 0.326 nan 8.270 nan 0.000 0.509 113 N N 1.950 120.713 118.700 0.105 0.000 2.725 113 N HA -0.123 4.617 4.740 0.000 0.000 0.251 113 N C -1.005 174.592 175.510 0.145 0.000 1.031 113 N CA 0.706 53.820 53.050 0.107 0.000 0.720 113 N CB -0.725 37.802 38.487 0.067 0.000 0.930 113 N HN 0.166 nan 8.380 nan 0.000 0.543 114 T N 1.068 115.755 114.554 0.222 0.000 2.902 114 T HA 0.119 4.470 4.350 0.000 0.000 0.301 114 T C 0.586 175.410 174.700 0.206 0.000 1.012 114 T CA 0.445 62.704 62.100 0.265 0.000 1.151 114 T CB 0.715 69.822 68.868 0.398 0.000 0.946 114 T HN 0.112 nan 8.240 nan 0.000 0.542 115 T N 4.221 118.888 114.554 0.188 0.000 2.786 115 T HA 0.542 4.893 4.350 0.000 0.000 0.283 115 T C -0.154 174.651 174.700 0.175 0.000 0.992 115 T CA -0.530 61.661 62.100 0.151 0.000 0.954 115 T CB 0.496 69.448 68.868 0.141 0.000 0.934 115 T HN 0.309 nan 8.240 nan 0.000 0.440 116 I N 2.574 123.218 120.570 0.123 0.000 2.354 116 I HA 0.542 4.712 4.170 0.000 0.000 0.292 116 I C 0.863 177.078 176.117 0.165 0.000 0.989 116 I CA -0.325 61.058 61.300 0.138 0.000 1.188 116 I CB 1.580 39.585 38.000 0.008 0.000 1.342 116 I HN 0.696 nan 8.210 nan 0.000 0.457 117 G N 5.860 114.775 108.800 0.191 0.000 2.332 117 G HA2 0.597 4.557 3.960 0.000 0.000 0.310 117 G HA3 0.597 4.557 3.960 0.000 0.000 0.310 117 G C -1.332 173.673 174.900 0.175 0.000 1.123 117 G CA -0.382 44.861 45.100 0.239 0.000 0.873 117 G HN 0.447 nan 8.290 nan 0.000 0.460 118 L N 2.854 124.176 121.223 0.166 0.000 2.319 118 L HA 0.643 4.983 4.340 0.000 0.000 0.281 118 L C 0.493 177.476 176.870 0.188 0.000 1.005 118 L CA -0.540 54.351 54.840 0.085 0.000 0.828 118 L CB 1.713 43.708 42.059 -0.107 0.000 1.227 118 L HN 0.592 nan 8.230 nan 0.000 0.415 119 T N 2.853 117.477 114.554 0.117 0.000 2.824 119 T HA 0.802 5.153 4.350 0.000 0.000 0.280 119 T C -0.353 174.417 174.700 0.117 0.000 0.995 119 T CA -0.414 61.791 62.100 0.174 0.000 1.009 119 T CB 1.437 70.414 68.868 0.182 0.000 0.955 119 T HN 0.831 nan 8.240 nan 0.000 0.452 120 V N 0.037 119.996 119.914 0.076 0.000 3.012 120 V HA 0.821 4.942 4.120 0.000 0.000 0.307 120 V C -1.589 174.492 176.094 -0.021 0.000 1.166 120 V CA -1.420 60.877 62.300 -0.004 0.000 0.974 120 V CB 1.517 33.159 31.823 -0.302 0.000 1.040 120 V HN 0.814 nan 8.190 nan 0.000 0.428 121 F N 2.426 122.379 119.950 0.005 0.000 2.436 121 F HA 0.877 5.404 4.527 0.001 0.000 0.340 121 F C 0.624 176.407 175.800 -0.030 0.000 1.113 121 F CA -0.298 57.730 58.000 0.046 0.000 1.022 121 F CB 2.189 41.179 39.000 -0.016 0.000 1.128 121 F HN 0.921 nan 8.300 nan 0.000 0.466 122 A N 5.541 128.452 122.820 0.151 0.000 2.646 122 A HA 0.691 5.012 4.320 0.000 0.000 0.312 122 A C -1.057 176.634 177.584 0.179 0.000 1.245 122 A CA -0.439 51.688 52.037 0.149 0.000 0.755 122 A CB -0.106 18.957 19.000 0.104 0.000 1.132 122 A HN 0.502 nan 8.150 nan 0.000 0.458 123 I N 1.546 122.239 120.570 0.204 0.000 2.525 123 I HA 0.444 4.615 4.170 0.000 0.000 0.301 123 I C 0.921 177.183 176.117 0.242 0.000 0.992 123 I CA -0.335 61.078 61.300 0.190 0.000 1.162 123 I CB 1.360 39.450 38.000 0.149 0.000 1.332 123 I HN 0.989 nan 8.210 nan 0.000 0.458 124 K N 3.564 124.066 120.400 0.170 0.000 1.867 124 K HA -0.360 3.960 4.320 0.000 0.000 0.140 124 K C 0.982 177.666 176.600 0.140 0.000 1.408 124 K CA 2.421 58.795 56.287 0.145 0.000 0.461 124 K CB -0.474 32.121 32.500 0.157 0.000 0.594 124 K HN 0.736 nan 8.250 nan 0.000 0.888 125 K N 0.150 120.611 120.400 0.102 0.000 2.515 125 K HA -0.056 4.264 4.320 0.000 0.000 0.196 125 K C 1.671 178.294 176.600 0.037 0.000 1.038 125 K CA 1.965 58.262 56.287 0.018 0.000 0.967 125 K CB -0.331 32.132 32.500 -0.062 0.000 0.780 125 K HN 0.476 nan 8.250 nan 0.000 0.483 126 Y N 1.011 121.427 120.300 0.193 0.000 2.571 126 Y HA -0.069 4.481 4.550 0.000 0.000 0.294 126 Y C 1.951 178.018 175.900 0.278 0.000 1.141 126 Y CA 0.635 58.929 58.100 0.323 0.000 1.308 126 Y CB -0.081 38.477 38.460 0.163 0.000 1.002 126 Y HN 0.087 nan 8.280 nan 0.000 0.551 127 V N -2.905 117.160 119.914 0.251 0.000 2.913 127 V HA -0.152 3.968 4.120 0.000 0.000 0.260 127 V C 2.142 178.295 176.094 0.099 0.000 1.098 127 V CA 1.383 63.776 62.300 0.154 0.000 1.121 127 V CB -1.206 30.671 31.823 0.091 0.000 0.714 127 V HN 0.278 nan 8.190 nan 0.000 0.487 128 A N -0.132 122.708 122.820 0.035 0.000 2.067 128 A HA 0.095 4.415 4.320 0.000 0.000 0.219 128 A C 1.788 179.265 177.584 -0.179 0.000 1.158 128 A CA 1.432 53.389 52.037 -0.133 0.000 0.661 128 A CB -0.785 18.035 19.000 -0.300 0.000 0.801 128 A HN 0.595 nan 8.150 nan 0.000 0.452 129 F N -0.532 119.443 119.950 0.043 0.000 2.743 129 F HA 0.167 4.694 4.527 0.000 0.000 0.297 129 F C 1.756 177.622 175.800 0.110 0.000 1.131 129 F CA 0.157 58.202 58.000 0.075 0.000 1.426 129 F CB -0.240 38.819 39.000 0.099 0.000 1.116 129 F HN 0.091 nan 8.300 nan 0.000 0.583 130 L N 0.210 121.570 121.223 0.227 0.000 2.042 130 L HA -0.272 4.068 4.340 0.000 0.000 0.210 130 L C 2.606 179.583 176.870 0.179 0.000 1.076 130 L CA 1.580 56.526 54.840 0.177 0.000 0.749 130 L CB -0.553 41.558 42.059 0.086 0.000 0.893 130 L HN 0.098 nan 8.230 nan 0.000 0.432 131 K N 0.224 120.689 120.400 0.108 0.000 2.009 131 K HA -0.259 4.061 4.320 0.000 0.000 0.210 131 K C 2.143 178.806 176.600 0.106 0.000 1.049 131 K CA 1.740 58.070 56.287 0.072 0.000 0.929 131 K CB -0.225 32.294 32.500 0.031 0.000 0.714 131 K HN 0.058 nan 8.250 nan 0.000 0.440 132 L N 0.643 121.949 121.223 0.138 0.000 2.046 132 L HA -0.089 4.251 4.340 0.000 0.000 0.208 132 L C 2.029 179.029 176.870 0.218 0.000 1.077 132 L CA 1.517 56.450 54.840 0.155 0.000 0.747 132 L CB -0.679 41.475 42.059 0.158 0.000 0.896 132 L HN 0.277 nan 8.230 nan 0.000 0.432 133 F N -0.277 119.765 119.950 0.154 0.000 2.046 133 F HA -0.265 4.262 4.527 0.000 0.000 0.297 133 F C 2.084 177.991 175.800 0.178 0.000 1.123 133 F CA 2.115 60.241 58.000 0.209 0.000 1.199 133 F CB -0.330 38.776 39.000 0.178 0.000 0.972 133 F HN 0.037 nan 8.300 nan 0.000 0.474 134 L N -0.043 121.288 121.223 0.180 0.000 2.056 134 L HA -0.182 4.158 4.340 0.000 0.000 0.207 134 L C 2.398 179.204 176.870 -0.106 0.000 1.078 134 L CA 1.591 56.374 54.840 -0.096 0.000 0.749 134 L CB -0.846 41.121 42.059 -0.153 0.000 0.901 134 L HN 0.201 nan 8.230 nan 0.000 0.433 135 E N -0.156 120.033 120.200 -0.018 0.000 2.077 135 E HA -0.214 4.137 4.350 0.000 0.000 0.193 135 E C 2.161 178.762 176.600 0.003 0.000 0.989 135 E CA 1.958 58.354 56.400 -0.008 0.000 0.800 135 E CB -0.167 29.546 29.700 0.022 0.000 0.746 135 E HN 0.607 nan 8.360 nan 0.000 0.452 136 T N -1.021 113.570 114.554 0.061 0.000 2.951 136 T HA 0.081 4.431 4.350 0.000 0.000 0.268 136 T C 2.068 176.796 174.700 0.047 0.000 1.073 136 T CA 0.767 62.958 62.100 0.152 0.000 1.134 136 T CB -0.042 69.011 68.868 0.308 0.000 0.884 136 T HN 0.141 nan 8.240 nan 0.000 0.479 137 A N 1.896 124.623 122.820 -0.156 0.000 1.930 137 A HA -0.059 4.261 4.320 0.000 0.000 0.217 137 A C 2.429 179.887 177.584 -0.211 0.000 1.175 137 A CA 1.208 52.908 52.037 -0.562 0.000 0.627 137 A CB -0.505 18.186 19.000 -0.516 0.000 0.815 137 A HN 0.409 nan 8.150 nan 0.000 0.443 138 E N 0.197 120.350 120.200 -0.078 0.000 2.204 138 E HA -0.142 4.208 4.350 0.000 0.000 0.195 138 E C 1.740 178.277 176.600 -0.105 0.000 0.990 138 E CA 1.144 57.527 56.400 -0.029 0.000 0.821 138 E CB -0.162 29.528 29.700 -0.017 0.000 0.750 138 E HN 0.675 nan 8.360 nan 0.000 0.477 139 K N -0.723 119.567 120.400 -0.183 0.000 2.314 139 K HA 0.021 4.341 4.320 0.000 0.000 0.198 139 K C 1.456 177.742 176.600 -0.523 0.000 1.045 139 K CA 0.596 56.666 56.287 -0.360 0.000 0.988 139 K CB 0.329 32.541 32.500 -0.479 0.000 0.783 139 K HN 0.175 nan 8.250 nan 0.000 0.484 140 H N -2.047 116.967 119.070 -0.092 0.000 3.457 140 H HA 0.101 4.657 4.556 0.001 0.000 0.255 140 H C -0.591 174.593 175.328 -0.240 0.000 1.082 140 H CA -0.297 55.690 56.048 -0.101 0.000 1.189 140 H CB 0.449 30.225 29.762 0.023 0.000 1.511 140 H HN -0.027 nan 8.280 nan 0.000 0.527 141 F N 3.557 123.220 119.950 -0.478 0.000 2.371 141 F HA 0.255 4.782 4.527 0.000 0.000 0.363 141 F C 0.723 176.314 175.800 -0.347 0.000 1.122 141 F CA -0.678 56.981 58.000 -0.569 0.000 1.129 141 F CB 0.442 38.878 39.000 -0.940 0.000 1.173 141 F HN -0.049 nan 8.300 nan 0.000 0.489 142 M N 4.742 123.832 119.600 -0.851 0.000 2.503 142 M HA -0.189 4.291 4.480 0.000 0.000 0.199 142 M C -0.458 175.718 176.300 -0.207 0.000 0.466 142 M CA 0.351 55.270 55.300 -0.635 0.000 0.510 142 M CB -2.902 29.148 32.600 -0.916 0.000 1.858 142 M HN 0.166 nan 8.290 nan 0.000 0.799 143 V N 0.428 120.258 119.914 -0.140 0.000 2.557 143 V HA 0.354 4.474 4.120 0.000 0.000 0.301 143 V C 1.708 177.784 176.094 -0.030 0.000 1.026 143 V CA 1.565 63.827 62.300 -0.063 0.000 1.137 143 V CB 0.694 32.489 31.823 -0.047 0.000 0.917 143 V HN 0.938 nan 8.190 nan 0.000 0.484 144 G N 3.687 112.435 108.800 -0.087 0.000 2.232 144 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 144 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 144 G C -0.049 174.639 174.900 -0.353 0.000 0.996 144 G CA 0.129 45.108 45.100 -0.201 0.000 0.626 144 G HN 0.794 nan 8.290 nan 0.000 0.509 145 H N -0.062 118.951 119.070 -0.095 0.000 2.615 145 H HA 0.758 5.314 4.556 0.000 0.000 0.346 145 H C 0.564 175.842 175.328 -0.084 0.000 1.200 145 H CA -0.722 55.275 56.048 -0.085 0.000 1.264 145 H CB 0.678 30.361 29.762 -0.131 0.000 1.699 145 H HN 0.204 nan 8.280 nan 0.000 0.567 146 R N 0.844 121.392 120.500 0.080 0.000 2.347 146 R HA 0.355 4.696 4.340 0.000 0.000 0.304 146 R C -1.014 175.289 176.300 0.005 0.000 1.072 146 R CA -0.235 55.882 56.100 0.027 0.000 0.980 146 R CB 0.392 30.722 30.300 0.049 0.000 0.986 146 R HN 0.195 nan 8.270 nan 0.000 0.448 147 V N 3.008 122.887 119.914 -0.057 0.000 2.656 147 V HA 0.229 4.349 4.120 0.000 0.000 0.307 147 V C -0.766 175.232 176.094 -0.160 0.000 1.051 147 V CA -0.769 61.459 62.300 -0.121 0.000 0.893 147 V CB 1.783 33.459 31.823 -0.244 0.000 0.999 147 V HN 0.780 nan 8.190 nan 0.000 0.426 148 H N 3.662 122.590 119.070 -0.237 0.000 2.800 148 H HA 0.532 5.088 4.556 0.000 0.000 0.322 148 H C -1.411 173.666 175.328 -0.418 0.000 0.979 148 H CA -0.587 55.277 56.048 -0.308 0.000 1.277 148 H CB 0.869 30.496 29.762 -0.226 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.844 124.130 120.300 -0.022 0.000 2.304 149 Y HA 0.145 4.695 4.550 0.000 0.000 0.328 149 Y C -0.637 175.101 175.900 -0.269 0.000 1.123 149 Y CA -0.286 57.775 58.100 -0.064 0.000 1.218 149 Y CB 0.656 39.111 38.460 -0.010 0.000 1.207 149 Y HN 0.563 nan 8.280 nan 0.000 0.495 150 Y N 1.566 121.940 120.300 0.122 0.000 2.376 150 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 150 Y C -0.758 174.956 175.900 -0.310 0.000 0.970 150 Y CA -1.079 56.933 58.100 -0.148 0.000 1.248 150 Y CB 1.254 39.628 38.460 -0.143 0.000 1.117 150 Y HN 0.241 nan 8.280 nan 0.000 0.476 151 V N 5.212 124.981 119.914 -0.243 0.000 2.333 151 V HA 0.280 4.400 4.120 0.000 0.000 0.274 151 V C -0.587 175.262 176.094 -0.410 0.000 1.028 151 V CA -0.801 61.351 62.300 -0.247 0.000 0.851 151 V CB 0.115 31.865 31.823 -0.121 0.000 1.000 151 V HN 0.475 nan 8.190 nan 0.000 0.456 152 F N 3.440 123.220 119.950 -0.285 0.000 2.404 152 F HA 0.614 5.141 4.527 0.000 0.000 0.358 152 F C 0.639 176.348 175.800 -0.153 0.000 1.120 152 F CA 0.090 57.896 58.000 -0.323 0.000 1.144 152 F CB 1.633 40.135 39.000 -0.831 0.000 1.133 152 F HN 0.460 nan 8.300 nan 0.000 0.495 153 T N 1.240 115.843 114.554 0.081 0.000 2.843 153 T HA 0.228 4.579 4.350 0.000 0.000 0.302 153 T C 0.034 174.788 174.700 0.090 0.000 1.232 153 T CA -0.736 61.419 62.100 0.091 0.000 1.009 153 T CB 1.270 70.168 68.868 0.050 0.000 1.254 153 T HN 0.615 nan 8.240 nan 0.000 0.504 154 D N 1.268 121.724 120.400 0.092 0.000 2.349 154 D HA 0.072 4.712 4.640 0.000 0.000 0.214 154 D C 0.202 176.535 176.300 0.056 0.000 1.063 154 D CA 0.138 54.183 54.000 0.075 0.000 0.847 154 D CB 0.341 41.189 40.800 0.080 0.000 0.933 154 D HN 0.589 nan 8.370 nan 0.000 0.513 155 Q N 0.412 120.243 119.800 0.051 0.000 3.122 155 Q HA 0.257 4.597 4.340 0.000 0.000 0.282 155 Q C -2.215 173.799 176.000 0.025 0.000 0.947 155 Q CA -1.584 54.241 55.803 0.037 0.000 0.812 155 Q CB 2.002 30.764 28.738 0.041 0.000 1.333 155 Q HN -0.054 nan 8.270 nan 0.000 0.430 156 P HA -0.260 nan 4.420 nan 0.000 0.216 156 P C 1.071 178.371 177.300 0.001 0.000 1.154 156 P CA 1.576 64.678 63.100 0.004 0.000 0.865 156 P CB 0.304 32.006 31.700 0.002 0.000 0.789 157 A N -0.653 122.170 122.820 0.005 0.000 2.172 157 A HA 0.064 4.384 4.320 0.000 0.000 0.216 157 A C 2.101 179.686 177.584 0.002 0.000 1.154 157 A CA 1.504 53.542 52.037 0.002 0.000 0.701 157 A CB -1.218 17.784 19.000 0.003 0.000 0.789 157 A HN 0.214 nan 8.150 nan 0.000 0.465 158 A N -0.640 122.184 122.820 0.007 0.000 2.218 158 A HA 0.416 4.736 4.320 0.000 0.000 0.209 158 A C 0.755 178.342 177.584 0.006 0.000 1.168 158 A CA 0.054 52.096 52.037 0.008 0.000 0.804 158 A CB -0.271 18.739 19.000 0.017 0.000 0.834 158 A HN 0.207 nan 8.150 nan 0.000 0.482 159 V N 3.547 123.462 119.914 0.002 0.000 2.529 159 V HA 0.134 4.255 4.120 0.000 0.000 0.292 159 V C -1.692 174.396 176.094 -0.010 0.000 1.028 159 V CA -1.205 61.092 62.300 -0.004 0.000 1.074 159 V CB 0.394 32.207 31.823 -0.017 0.000 0.958 159 V HN 0.429 nan 8.190 nan 0.000 0.481 160 P HA 0.205 nan 4.420 nan 0.000 0.272 160 P C -0.668 176.618 177.300 -0.023 0.000 1.223 160 P CA -0.517 62.575 63.100 -0.012 0.000 0.784 160 P CB 0.669 32.366 31.700 -0.005 0.000 0.923 161 R N 1.404 121.891 120.500 -0.021 0.000 2.419 161 R HA 0.343 4.683 4.340 0.000 0.000 0.305 161 R C -0.319 175.964 176.300 -0.028 0.000 1.242 161 R CA -0.543 55.542 56.100 -0.025 0.000 1.105 161 R CB 0.070 30.359 30.300 -0.019 0.000 1.116 161 R HN 0.277 nan 8.270 nan 0.000 0.523 162 V N 2.437 122.326 119.914 -0.042 0.000 2.481 162 V HA 0.152 4.272 4.120 0.000 0.000 0.286 162 V C 0.610 176.679 176.094 -0.042 0.000 1.042 162 V CA -0.545 61.728 62.300 -0.046 0.000 0.928 162 V CB 1.889 33.667 31.823 -0.076 0.000 0.986 162 V HN 0.621 nan 8.190 nan 0.000 0.462 163 T N 6.915 121.451 114.554 -0.030 0.000 2.794 163 T HA 0.501 4.851 4.350 0.000 0.000 0.296 163 T C -0.167 174.524 174.700 -0.016 0.000 0.949 163 T CA -0.041 62.046 62.100 -0.022 0.000 1.101 163 T CB 0.062 68.920 68.868 -0.017 0.000 0.905 163 T HN 0.345 nan 8.240 nan 0.000 0.516 164 L N 2.278 123.498 121.223 -0.005 0.000 2.331 164 L HA 0.665 5.006 4.340 0.000 0.000 0.275 164 L C 1.192 178.068 176.870 0.011 0.000 1.022 164 L CA -1.267 53.586 54.840 0.022 0.000 0.812 164 L CB 1.226 43.319 42.059 0.058 0.000 1.257 164 L HN 0.694 nan 8.230 nan 0.000 0.435 165 G N 0.044 108.853 108.800 0.015 0.000 2.634 165 G HA2 0.219 4.179 3.960 0.000 0.000 0.255 165 G HA3 0.219 4.179 3.960 0.000 0.000 0.255 165 G C -0.060 174.834 174.900 -0.009 0.000 1.205 165 G CA -0.229 44.868 45.100 -0.005 0.000 0.884 165 G HN 0.526 nan 8.290 nan 0.000 0.549 166 T N -1.131 113.412 114.554 -0.019 0.000 2.932 166 T HA 0.389 4.740 4.350 0.000 0.000 0.312 166 T C 1.625 176.307 174.700 -0.030 0.000 1.071 166 T CA 1.754 63.839 62.100 -0.024 0.000 1.128 166 T CB 0.017 68.870 68.868 -0.025 0.000 0.984 166 T HN 2.042 nan 8.240 nan 0.000 0.549 167 G N 3.658 112.437 108.800 -0.035 0.000 2.148 167 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 167 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 167 G C 0.065 174.934 174.900 -0.052 0.000 0.981 167 G CA 0.382 45.458 45.100 -0.040 0.000 0.670 167 G HN 0.861 nan 8.290 nan 0.000 0.528 168 R N 0.005 120.476 120.500 -0.049 0.000 2.621 168 R HA 0.641 4.981 4.340 0.000 0.000 0.292 168 R C 0.027 176.294 176.300 -0.055 0.000 0.969 168 R CA -0.653 55.414 56.100 -0.054 0.000 0.887 168 R CB 1.526 31.831 30.300 0.008 0.000 1.180 168 R HN 0.575 nan 8.270 nan 0.000 0.450 169 Q N 2.270 121.996 119.800 -0.123 0.000 2.495 169 Q HA 0.655 4.995 4.340 0.000 0.000 0.287 169 Q C -1.549 174.415 176.000 -0.059 0.000 1.078 169 Q CA -1.102 54.605 55.803 -0.160 0.000 0.793 169 Q CB 2.436 30.952 28.738 -0.371 0.000 1.459 169 Q HN 0.506 nan 8.270 nan 0.000 0.422 170 L N 0.740 121.947 121.223 -0.027 0.000 2.386 170 L HA 0.699 5.039 4.340 0.000 0.000 0.271 170 L C -1.481 175.384 176.870 -0.008 0.000 0.993 170 L CA -0.369 54.504 54.840 0.055 0.000 0.819 170 L CB 2.528 44.607 42.059 0.035 0.000 1.294 170 L HN 0.829 nan 8.230 nan 0.000 0.414 171 S N 2.993 118.695 115.700 0.002 0.000 2.502 171 S HA 0.607 5.077 4.470 0.000 0.000 0.304 171 S C -0.836 173.723 174.600 -0.069 0.000 1.097 171 S CA -0.522 57.679 58.200 0.002 0.000 1.045 171 S CB 1.987 65.240 63.200 0.089 0.000 1.019 171 S HN 0.369 nan 8.310 nan 0.000 0.481 172 V N 4.706 124.579 119.914 -0.068 0.000 2.370 172 V HA 0.438 4.558 4.120 0.000 0.000 0.279 172 V C -0.761 175.262 176.094 -0.118 0.000 1.029 172 V CA -0.670 61.568 62.300 -0.104 0.000 0.870 172 V CB 1.043 32.830 31.823 -0.060 0.000 0.984 172 V HN 0.633 nan 8.190 nan 0.000 0.451 173 L N 4.335 125.432 121.223 -0.210 0.000 2.305 173 L HA 0.533 4.874 4.340 0.000 0.000 0.284 173 L C 0.181 177.039 176.870 -0.021 0.000 1.013 173 L CA -0.157 54.595 54.840 -0.146 0.000 0.819 173 L CB 1.444 43.317 42.059 -0.310 0.000 1.227 173 L HN 0.726 nan 8.230 nan 0.000 0.417 174 E N 2.366 122.581 120.200 0.024 0.000 2.313 174 E HA 0.479 4.829 4.350 0.000 0.000 0.276 174 E C -0.631 176.028 176.600 0.098 0.000 1.031 174 E CA -0.336 56.097 56.400 0.054 0.000 0.857 174 E CB 1.586 31.306 29.700 0.034 0.000 1.040 174 E HN 0.471 nan 8.360 nan 0.000 0.408 198 R N 1.203 121.642 120.500 -0.101 0.000 2.189 198 R HA -0.054 4.286 4.340 0.000 0.000 0.223 198 R C 2.156 178.419 176.300 -0.060 0.000 1.092 198 R CA 0.915 56.984 56.100 -0.052 0.000 0.989 198 R CB 0.003 30.279 30.300 -0.039 0.000 0.876 198 R HN 0.392 nan 8.270 nan 0.000 0.457 199 R N 0.911 121.321 120.500 -0.150 0.000 2.096 199 R HA -0.163 4.178 4.340 0.000 0.000 0.240 199 R C 1.808 178.072 176.300 -0.060 0.000 1.139 199 R CA 1.637 57.649 56.100 -0.147 0.000 0.952 199 R CB -0.329 29.808 30.300 -0.272 0.000 0.854 199 R HN 0.198 nan 8.270 nan 0.000 0.436 200 F N 0.782 120.663 119.950 -0.114 0.000 2.126 200 F HA -0.248 4.280 4.527 0.000 0.000 0.299 200 F C 2.274 178.039 175.800 -0.059 0.000 1.096 200 F CA 0.732 58.648 58.000 -0.140 0.000 1.255 200 F CB -0.178 38.714 39.000 -0.181 0.000 0.997 200 F HN 0.056 nan 8.300 nan 0.000 0.479 201 L N -0.212 121.100 121.223 0.147 0.000 2.127 201 L HA -0.235 4.106 4.340 0.000 0.000 0.211 201 L C 2.428 179.334 176.870 0.061 0.000 1.089 201 L CA 1.686 56.570 54.840 0.074 0.000 0.757 201 L CB -0.666 41.418 42.059 0.042 0.000 0.899 201 L HN 0.208 nan 8.230 nan 0.000 0.434 202 S N -2.182 113.558 115.700 0.066 0.000 2.524 202 S HA 0.032 4.502 4.470 0.000 0.000 0.216 202 S C 1.477 176.134 174.600 0.096 0.000 0.987 202 S CA -0.087 58.151 58.200 0.063 0.000 0.909 202 S CB 0.178 63.405 63.200 0.045 0.000 0.781 202 S HN 0.453 nan 8.310 nan 0.000 0.521 203 E N 0.822 121.106 120.200 0.141 0.000 2.290 203 E HA 0.196 4.546 4.350 0.000 0.000 0.197 203 E C 0.473 177.204 176.600 0.217 0.000 0.948 203 E CA 0.503 57.026 56.400 0.205 0.000 0.895 203 E CB 1.057 30.928 29.700 0.286 0.000 0.865 203 E HN 0.545 nan 8.360 nan 0.000 0.486 204 V N -1.727 118.298 119.914 0.185 0.000 3.102 204 V HA 0.341 4.461 4.120 0.000 0.000 0.312 204 V C -0.209 175.921 176.094 0.060 0.000 1.135 204 V CA -0.843 61.548 62.300 0.152 0.000 1.022 204 V CB 2.166 34.099 31.823 0.185 0.000 1.056 204 V HN -0.175 nan 8.190 nan 0.000 0.436 205 D N -0.326 120.096 120.400 0.037 0.000 2.262 205 D HA 0.172 4.812 4.640 0.000 0.000 0.212 205 D C -0.416 175.666 176.300 -0.363 0.000 0.964 205 D CA 1.653 55.562 54.000 -0.150 0.000 0.875 205 D CB 0.387 41.117 40.800 -0.117 0.000 0.996 205 D HN 0.643 nan 8.370 nan 0.000 0.497 206 Y N -0.244 120.086 120.300 0.050 0.000 2.545 206 Y HA 0.496 5.046 4.550 0.001 0.000 0.348 206 Y C -0.219 175.679 175.900 -0.003 0.000 1.002 206 Y CA -0.819 57.304 58.100 0.038 0.000 1.039 206 Y CB 2.141 40.638 38.460 0.063 0.000 1.271 206 Y HN -0.332 nan 8.280 nan 0.000 0.467 207 L N 2.910 124.203 121.223 0.117 0.000 2.341 207 L HA 0.730 5.070 4.340 0.000 0.000 0.278 207 L C -1.249 175.629 176.870 0.013 0.000 1.005 207 L CA -1.059 53.753 54.840 -0.046 0.000 0.818 207 L CB 1.834 43.739 42.059 -0.257 0.000 1.259 207 L HN 0.346 nan 8.230 nan 0.000 0.418 208 V N 1.936 121.869 119.914 0.032 0.000 2.444 208 V HA 0.354 4.474 4.120 0.000 0.000 0.294 208 V C -0.567 175.449 176.094 -0.131 0.000 1.022 208 V CA -0.587 61.760 62.300 0.077 0.000 0.850 208 V CB 1.707 33.716 31.823 0.310 0.000 0.992 208 V HN 0.819 nan 8.190 nan 0.000 0.426 209 C N 5.730 124.805 119.300 -0.375 0.000 2.281 209 C HA 0.846 5.307 4.460 0.000 0.000 0.323 209 C C 0.232 174.995 174.990 -0.378 0.000 1.270 209 C CA -0.796 57.934 59.018 -0.481 0.000 1.559 209 C CB 0.263 27.404 27.740 -0.998 0.000 2.239 209 C HN 0.801 nan 8.230 nan 0.000 0.488 210 V N -0.254 119.562 119.914 -0.163 0.000 3.160 210 V HA 0.706 4.826 4.120 0.000 0.000 0.310 210 V C -1.058 175.039 176.094 0.004 0.000 1.181 210 V CA -0.576 61.689 62.300 -0.059 0.000 1.047 210 V CB 1.744 33.513 31.823 -0.089 0.000 1.068 210 V HN 0.581 nan 8.190 nan 0.000 0.441 211 D N 0.424 120.843 120.400 0.032 0.000 2.304 211 D HA 0.387 5.027 4.640 0.000 0.000 0.247 211 D C 0.635 176.839 176.300 -0.160 0.000 1.089 211 D CA 0.043 53.997 54.000 -0.077 0.000 0.910 211 D CB 2.071 42.808 40.800 -0.105 0.000 1.199 211 D HN 0.483 nan 8.370 nan 0.000 0.426 212 V N 1.392 121.137 119.914 -0.282 0.000 2.951 212 V HA -0.099 4.021 4.120 0.000 0.000 0.255 212 V C 0.359 176.332 176.094 -0.201 0.000 1.088 212 V CA 0.834 62.883 62.300 -0.419 0.000 1.109 212 V CB -0.209 31.431 31.823 -0.305 0.000 0.724 212 V HN 0.533 nan 8.190 nan 0.000 0.471 213 D N 1.095 121.281 120.400 -0.358 0.000 2.801 213 D HA 0.157 4.798 4.640 0.000 0.000 0.232 213 D C 0.061 176.188 176.300 -0.287 0.000 1.128 213 D CA 0.170 53.764 54.000 -0.676 0.000 1.003 213 D CB -0.012 40.114 40.800 -1.123 0.000 1.110 213 D HN 0.282 nan 8.370 nan 0.000 0.477 214 M N 0.513 120.069 119.600 -0.074 0.000 2.755 214 M HA 0.417 4.897 4.480 0.000 0.000 0.273 214 M C -0.667 175.639 176.300 0.010 0.000 1.278 214 M CA -0.577 54.585 55.300 -0.231 0.000 0.819 214 M CB 2.360 34.501 32.600 -0.766 0.000 1.694 214 M HN 0.213 nan 8.290 nan 0.000 0.460 215 E N 0.253 120.351 120.200 -0.170 0.000 2.366 215 E HA 0.662 5.012 4.350 0.000 0.000 0.278 215 E C -1.854 174.753 176.600 0.010 0.000 0.923 215 E CA -0.675 55.744 56.400 0.033 0.000 0.761 215 E CB 1.842 31.596 29.700 0.089 0.000 1.231 215 E HN 0.313 nan 8.360 nan 0.000 0.443 216 F N 1.345 121.404 119.950 0.182 0.000 2.410 216 F HA 0.414 4.942 4.527 0.001 0.000 0.348 216 F C 1.471 177.274 175.800 0.005 0.000 1.106 216 F CA -0.425 57.680 58.000 0.175 0.000 1.163 216 F CB 1.298 40.384 39.000 0.143 0.000 1.129 216 F HN 0.475 nan 8.300 nan 0.000 0.516 217 R N 0.209 120.674 120.500 -0.057 0.000 2.419 217 R HA 0.171 4.511 4.340 0.000 0.000 0.235 217 R C -0.529 175.411 176.300 -0.601 0.000 0.899 217 R CA 0.029 55.987 56.100 -0.237 0.000 1.048 217 R CB 0.550 30.771 30.300 -0.131 0.000 1.182 217 R HN 0.570 nan 8.270 nan 0.000 0.544 218 D N -1.284 118.717 120.400 -0.665 0.000 2.692 218 D HA 0.021 4.661 4.640 0.000 0.000 0.303 218 D C -1.439 174.790 176.300 -0.118 0.000 1.278 218 D CA -0.811 52.923 54.000 -0.443 0.000 0.852 218 D CB 0.939 41.651 40.800 -0.147 0.000 1.375 218 D HN -0.026 nan 8.370 nan 0.000 0.453 219 H N -0.121 118.977 119.070 0.046 0.000 3.167 219 H HA 0.308 4.864 4.556 0.000 0.000 0.306 219 H C -0.794 174.601 175.328 0.112 0.000 0.965 219 H CA 0.874 56.999 56.048 0.129 0.000 1.408 219 H CB 0.217 30.058 29.762 0.130 0.000 1.406 219 H HN -0.071 nan 8.280 nan 0.000 0.576 220 V N 6.308 126.004 119.914 -0.362 0.000 2.398 220 V HA 0.472 4.592 4.120 0.000 0.000 0.282 220 V C 0.656 176.403 176.094 -0.578 0.000 1.014 220 V CA 0.184 62.414 62.300 -0.117 0.000 0.838 220 V CB 1.201 33.243 31.823 0.366 0.000 1.018 220 V HN 1.036 nan 8.190 nan 0.000 0.432 221 G N 2.066 110.456 108.800 -0.685 0.000 3.262 221 G HA2 0.513 4.474 3.960 0.000 0.000 0.229 221 G HA3 0.513 4.474 3.960 0.000 0.000 0.229 221 G C 0.976 175.515 174.900 -0.602 0.000 1.280 221 G CA 0.230 44.942 45.100 -0.647 0.000 0.951 221 G HN 0.803 nan 8.290 nan 0.000 0.589 222 V N -0.323 119.185 119.914 -0.676 0.000 3.026 222 V HA -0.067 4.053 4.120 0.000 0.000 0.265 222 V C 2.227 177.783 176.094 -0.895 0.000 1.121 222 V CA 2.368 64.057 62.300 -1.019 0.000 1.142 222 V CB -0.721 30.304 31.823 -1.330 0.000 0.730 222 V HN 0.737 nan 8.190 nan 0.000 0.503 223 E N 2.726 122.532 120.200 -0.657 0.000 2.267 223 E HA -0.248 4.102 4.350 0.000 0.000 0.197 223 E C 2.007 178.197 176.600 -0.682 0.000 0.998 223 E CA 2.120 58.096 56.400 -0.707 0.000 0.830 223 E CB -0.650 28.295 29.700 -1.258 0.000 0.751 223 E HN 0.887 nan 8.360 nan 0.000 0.491 224 I N -1.487 118.627 120.570 -0.759 0.000 3.226 224 I HA 0.138 4.308 4.170 0.000 0.000 0.277 224 I C 0.891 176.501 176.117 -0.845 0.000 1.243 224 I CA -0.258 60.485 61.300 -0.928 0.000 1.459 224 I CB -0.107 37.220 38.000 -1.123 0.000 1.093 224 I HN -0.166 nan 8.210 nan 0.000 0.453 225 L N 2.362 123.126 121.223 -0.766 0.000 2.455 225 L HA 0.324 4.664 4.340 0.000 0.000 0.272 225 L C 0.285 176.976 176.870 -0.299 0.000 1.174 225 L CA 0.572 54.973 54.840 -0.731 0.000 0.869 225 L CB 0.519 41.780 42.059 -1.331 0.000 1.130 225 L HN 0.293 nan 8.230 nan 0.000 0.474 226 T N 2.220 116.763 114.554 -0.018 0.000 2.722 226 T HA 0.240 4.590 4.350 0.000 0.000 0.314 226 T C -2.356 172.580 174.700 0.394 0.000 1.675 226 T CA -0.715 61.521 62.100 0.227 0.000 1.003 226 T CB 1.477 70.430 68.868 0.142 0.000 1.602 226 T HN 0.177 nan 8.240 nan 0.000 0.496 227 P HA 0.131 nan 4.420 nan 0.000 0.215 227 P C -0.296 177.129 177.300 0.208 0.000 1.153 227 P CA 0.779 64.027 63.100 0.247 0.000 0.853 227 P CB 0.166 31.967 31.700 0.169 0.000 0.788 228 L N -1.375 119.970 121.223 0.203 0.000 2.543 228 L HA 0.504 4.844 4.340 0.000 0.000 0.265 228 L C -1.539 175.438 176.870 0.179 0.000 0.945 228 L CA -1.184 53.733 54.840 0.128 0.000 0.869 228 L CB 1.021 43.139 42.059 0.098 0.000 1.294 228 L HN -0.141 nan 8.230 nan 0.000 0.405 229 F N 2.327 122.303 119.950 0.043 0.000 2.599 229 F HA 1.028 5.555 4.527 0.000 0.000 0.311 229 F C -0.109 175.668 175.800 -0.038 0.000 1.076 229 F CA -0.509 57.478 58.000 -0.021 0.000 0.937 229 F CB 1.647 40.586 39.000 -0.101 0.000 1.282 229 F HN 0.636 nan 8.300 nan 0.000 0.460 230 G N 0.176 109.059 108.800 0.138 0.000 2.630 230 G HA2 0.620 4.580 3.960 0.000 0.000 0.296 230 G HA3 0.620 4.580 3.960 0.000 0.000 0.296 230 G C -1.825 173.218 174.900 0.239 0.000 1.285 230 G CA -1.111 44.013 45.100 0.040 0.000 0.958 230 G HN 0.768 nan 8.290 nan 0.000 0.479 231 T N 1.049 115.763 114.554 0.267 0.000 2.841 231 T HA 0.429 4.779 4.350 0.000 0.000 0.283 231 T C 0.195 175.007 174.700 0.187 0.000 1.000 231 T CA -0.369 61.805 62.100 0.123 0.000 0.977 231 T CB 1.368 70.254 68.868 0.030 0.000 0.979 231 T HN 0.348 nan 8.240 nan 0.000 0.446 232 L N 3.795 125.042 121.223 0.039 0.000 2.462 232 L HA 0.128 4.469 4.340 0.000 0.000 0.272 232 L C 1.113 178.106 176.870 0.205 0.000 1.166 232 L CA -0.471 54.397 54.840 0.047 0.000 0.880 232 L CB 0.059 42.093 42.059 -0.041 0.000 1.142 232 L HN 0.617 nan 8.230 nan 0.000 0.473 233 H N 7.250 126.438 119.070 0.195 0.000 3.004 233 H HA 0.034 4.590 4.556 0.000 0.000 0.316 233 H C -1.573 173.967 175.328 0.354 0.000 1.014 233 H CA -1.574 54.651 56.048 0.294 0.000 1.454 233 H CB 1.422 31.466 29.762 0.469 0.000 1.472 233 H HN 0.407 nan 8.280 nan 0.000 0.571 234 P HA -0.103 nan 4.420 nan 0.000 0.221 234 P C 0.973 178.513 177.300 0.401 0.000 1.145 234 P CA 0.858 64.200 63.100 0.403 0.000 0.795 234 P CB 0.431 32.084 31.700 -0.078 0.000 0.775 235 S N -1.574 114.371 115.700 0.408 0.000 2.528 235 S HA 0.144 4.615 4.470 0.000 0.000 0.219 235 S C 0.833 175.113 174.600 -0.534 0.000 0.985 235 S CA 0.427 58.525 58.200 -0.171 0.000 0.914 235 S CB -0.422 62.504 63.200 -0.457 0.000 0.776 235 S HN 0.161 nan 8.310 nan 0.000 0.526 236 F N -0.356 119.655 119.950 0.102 0.000 2.781 236 F HA 0.267 4.794 4.527 0.000 0.000 0.322 236 F C 1.230 177.143 175.800 0.190 0.000 1.108 236 F CA -1.270 56.767 58.000 0.062 0.000 1.179 236 F CB -0.492 38.469 39.000 -0.065 0.000 1.072 236 F HN 0.229 nan 8.300 nan 0.000 0.545 237 Y N -0.494 120.022 120.300 0.361 0.000 2.403 237 Y HA 0.140 4.690 4.550 0.001 0.000 0.291 237 Y C 1.654 177.765 175.900 0.352 0.000 1.143 237 Y CA 1.131 59.438 58.100 0.345 0.000 1.257 237 Y CB -0.888 37.760 38.460 0.313 0.000 0.984 237 Y HN 0.012 nan 8.280 nan 0.000 0.550 238 G N -0.145 108.556 108.800 -0.166 0.000 3.651 238 G HA2 0.300 4.260 3.960 0.000 0.000 0.279 238 G HA3 0.300 4.260 3.960 0.000 0.000 0.279 238 G C -0.440 174.478 174.900 0.030 0.000 1.024 238 G CA -0.218 44.850 45.100 -0.054 0.000 0.813 238 G HN 0.242 nan 8.290 nan 0.000 0.518 239 S N 0.248 116.044 115.700 0.159 0.000 2.651 239 S HA 0.605 5.075 4.470 0.000 0.000 0.291 239 S C 0.499 175.113 174.600 0.024 0.000 1.141 239 S CA -0.540 57.740 58.200 0.133 0.000 1.027 239 S CB 1.612 64.970 63.200 0.264 0.000 1.043 239 S HN 0.483 nan 8.310 nan 0.000 0.530 240 S N 1.067 116.676 115.700 -0.151 0.000 2.592 240 S HA 0.203 4.673 4.470 0.000 0.000 0.271 240 S C 1.246 175.363 174.600 -0.804 0.000 1.326 240 S CA -0.786 57.223 58.200 -0.318 0.000 1.024 240 S CB 0.532 63.614 63.200 -0.196 0.000 0.921 240 S HN 0.813 nan 8.310 nan 0.000 0.527 241 R N 1.042 120.971 120.500 -0.950 0.000 2.139 241 R HA -0.161 4.179 4.340 0.000 0.000 0.243 241 R C 1.114 176.962 176.300 -0.753 0.000 1.145 241 R CA 1.791 57.095 56.100 -1.327 0.000 0.976 241 R CB -0.750 29.247 30.300 -0.504 0.000 0.866 241 R HN 0.651 nan 8.270 nan 0.000 0.449 242 E N 1.312 121.264 120.200 -0.413 0.000 2.204 242 E HA -0.086 4.264 4.350 0.000 0.000 0.195 242 E C 1.906 178.396 176.600 -0.185 0.000 0.990 242 E CA 1.488 57.759 56.400 -0.215 0.000 0.821 242 E CB -0.106 29.514 29.700 -0.133 0.000 0.750 242 E HN 0.568 nan 8.360 nan 0.000 0.477 243 A N 0.208 122.890 122.820 -0.229 0.000 2.123 243 A HA 0.090 4.411 4.320 0.000 0.000 0.214 243 A C 0.481 178.080 177.584 0.025 0.000 1.152 243 A CA -0.264 51.741 52.037 -0.053 0.000 0.728 243 A CB -0.331 18.679 19.000 0.016 0.000 0.814 243 A HN 0.172 nan 8.150 nan 0.000 0.464 244 F N 1.421 121.165 119.950 -0.345 0.000 2.608 244 F HA 0.034 4.561 4.527 0.001 0.000 0.380 244 F C 1.425 176.754 175.800 -0.785 0.000 1.083 244 F CA 0.321 57.805 58.000 -0.860 0.000 1.266 244 F CB 0.700 39.021 39.000 -1.133 0.000 1.076 244 F HN 0.168 nan 8.300 nan 0.000 0.574 245 T N 1.305 115.300 114.554 -0.930 0.000 3.624 245 T HA 0.173 4.523 4.350 0.000 0.000 0.231 245 T C -0.108 174.636 174.700 0.073 0.000 0.865 245 T CA -0.326 61.568 62.100 -0.344 0.000 0.926 245 T CB -1.156 67.567 68.868 -0.243 0.000 1.189 245 T HN 0.353 nan 8.240 nan 0.000 0.640 246 Y N 0.792 121.170 120.300 0.130 0.000 2.330 246 Y HA 0.265 4.815 4.550 0.000 0.000 0.341 246 Y C 1.143 177.122 175.900 0.132 0.000 1.278 246 Y CA -1.364 56.856 58.100 0.201 0.000 1.453 246 Y CB 0.499 39.042 38.460 0.138 0.000 1.342 246 Y HN 0.233 nan 8.280 nan 0.000 0.590 247 E N 1.339 121.697 120.200 0.263 0.000 2.299 247 E HA 0.045 4.395 4.350 0.000 0.000 0.272 247 E C -0.053 176.671 176.600 0.207 0.000 1.043 247 E CA -0.128 56.363 56.400 0.151 0.000 0.895 247 E CB 0.551 30.281 29.700 0.050 0.000 1.011 247 E HN 0.379 nan 8.360 nan 0.000 0.432 248 R N 3.773 124.396 120.500 0.205 0.000 2.362 248 R HA 0.189 4.530 4.340 0.000 0.000 0.227 248 R C -0.050 176.434 176.300 0.307 0.000 0.905 248 R CA 0.002 56.273 56.100 0.284 0.000 1.067 248 R CB 0.032 30.442 30.300 0.183 0.000 1.078 248 R HN 0.395 nan 8.270 nan 0.000 0.516 249 R N 1.389 121.988 120.500 0.164 0.000 2.234 249 R HA 0.171 4.511 4.340 0.000 0.000 0.324 249 R C -1.732 174.431 176.300 -0.229 0.000 1.054 249 R CA -1.675 54.411 56.100 -0.023 0.000 0.912 249 R CB 0.835 31.119 30.300 -0.026 0.000 1.030 249 R HN -0.181 nan 8.270 nan 0.000 0.455 250 P HA -0.159 nan 4.420 nan 0.000 0.223 250 P C 0.393 177.463 177.300 -0.383 0.000 1.144 250 P CA 1.013 63.509 63.100 -1.006 0.000 0.783 250 P CB 0.374 31.589 31.700 -0.808 0.000 0.771 251 Q N -1.265 118.407 119.800 -0.214 0.000 2.435 251 Q HA 0.045 4.386 4.340 0.000 0.000 0.207 251 Q C 0.907 176.879 176.000 -0.046 0.000 0.956 251 Q CA 0.496 56.236 55.803 -0.105 0.000 0.917 251 Q CB -0.462 28.230 28.738 -0.076 0.000 0.997 251 Q HN 0.109 nan 8.270 nan 0.000 0.497 252 S N -0.293 115.392 115.700 -0.026 0.000 2.541 252 S HA 0.125 4.595 4.470 0.000 0.000 0.283 252 S C 0.759 175.398 174.600 0.065 0.000 1.196 252 S CA -0.651 57.567 58.200 0.029 0.000 1.062 252 S CB 0.885 64.100 63.200 0.025 0.000 1.009 252 S HN 0.048 nan 8.310 nan 0.000 0.502 253 Q N 2.690 122.541 119.800 0.085 0.000 2.364 253 Q HA 0.028 4.368 4.340 0.000 0.000 0.207 253 Q C 1.704 177.739 176.000 0.058 0.000 0.970 253 Q CA 1.227 57.090 55.803 0.100 0.000 0.888 253 Q CB -0.485 28.341 28.738 0.147 0.000 0.951 253 Q HN 0.784 nan 8.270 nan 0.000 0.469 254 A N -0.287 122.491 122.820 -0.069 0.000 2.307 254 A HA -0.011 4.309 4.320 0.000 0.000 0.218 254 A C 0.300 177.842 177.584 -0.070 0.000 1.228 254 A CA -0.498 51.411 52.037 -0.212 0.000 0.857 254 A CB -0.448 18.178 19.000 -0.622 0.000 0.897 254 A HN 0.270 nan 8.150 nan 0.000 0.495 255 Y N 0.933 121.175 120.300 -0.096 0.000 2.810 255 Y HA 0.288 4.839 4.550 0.000 0.000 0.332 255 Y C -0.348 175.508 175.900 -0.073 0.000 1.243 255 Y CA -0.010 58.055 58.100 -0.059 0.000 1.537 255 Y CB -0.059 38.381 38.460 -0.034 0.000 1.265 255 Y HN 0.226 nan 8.280 nan 0.000 0.572 256 I N 9.555 129.741 120.570 -0.640 0.000 2.534 256 I HA 0.269 4.439 4.170 0.000 0.000 0.286 256 I C -2.367 173.394 176.117 -0.594 0.000 1.094 256 I CA -2.171 58.737 61.300 -0.652 0.000 1.055 256 I CB 2.179 39.861 38.000 -0.530 0.000 1.225 256 I HN 0.499 nan 8.210 nan 0.000 0.435 257 P HA 0.107 nan 4.420 nan 0.000 0.272 257 P C 0.084 177.357 177.300 -0.044 0.000 1.240 257 P CA -0.373 62.572 63.100 -0.259 0.000 0.791 257 P CB 1.108 32.712 31.700 -0.160 0.000 0.978 258 K N 0.953 121.363 120.400 0.018 0.000 2.211 258 K HA -0.135 4.186 4.320 0.000 0.000 0.204 258 K C 0.977 177.576 176.600 -0.002 0.000 1.047 258 K CA 1.548 57.846 56.287 0.019 0.000 0.935 258 K CB -0.701 31.807 32.500 0.014 0.000 0.728 258 K HN 0.610 nan 8.250 nan 0.000 0.452 259 D N 0.025 120.422 120.400 -0.005 0.000 2.358 259 D HA 0.038 4.678 4.640 0.000 0.000 0.224 259 D C -0.033 176.262 176.300 -0.008 0.000 1.123 259 D CA -0.033 53.961 54.000 -0.011 0.000 0.833 259 D CB 0.046 40.840 40.800 -0.009 0.000 0.946 259 D HN 0.101 nan 8.370 nan 0.000 0.505 260 E N -0.528 119.677 120.200 0.008 0.000 2.336 260 E HA 0.641 4.992 4.350 0.000 0.000 0.267 260 E C -0.462 176.219 176.600 0.135 0.000 0.906 260 E CA -1.232 55.177 56.400 0.014 0.000 0.781 260 E CB 2.278 31.940 29.700 -0.065 0.000 1.261 260 E HN 0.180 nan 8.360 nan 0.000 0.436 261 G N 1.614 110.493 108.800 0.132 0.000 3.014 261 G HA2 -0.095 3.865 3.960 0.000 0.000 0.683 261 G HA3 -0.095 3.865 3.960 0.000 0.000 0.683 261 G C -0.539 174.503 174.900 0.237 0.000 1.271 261 G CA -0.657 44.636 45.100 0.321 0.000 0.843 261 G HN 0.523 nan 8.290 nan 0.000 0.612 262 D N 0.304 120.809 120.400 0.175 0.000 2.468 262 D HA 0.269 4.909 4.640 0.000 0.000 0.243 262 D C 0.754 176.802 176.300 -0.420 0.000 0.994 262 D CA 1.354 55.255 54.000 -0.164 0.000 0.932 262 D CB 0.314 41.083 40.800 -0.052 0.000 1.078 262 D HN 0.360 nan 8.370 nan 0.000 0.473 263 F N -1.382 118.695 119.950 0.212 0.000 2.685 263 F HA 0.337 4.864 4.527 0.000 0.000 0.315 263 F C -0.983 174.410 175.800 -0.678 0.000 1.126 263 F CA -1.367 56.512 58.000 -0.202 0.000 0.950 263 F CB 1.527 40.255 39.000 -0.454 0.000 1.360 263 F HN -0.302 nan 8.300 nan 0.000 0.469 264 Y N 1.750 121.475 120.300 -0.959 0.000 2.369 264 Y HA 0.502 5.052 4.550 0.001 0.000 0.337 264 Y C -1.323 174.356 175.900 -0.370 0.000 0.961 264 Y CA -1.194 56.402 58.100 -0.840 0.000 1.186 264 Y CB 0.229 37.869 38.460 -1.367 0.000 1.139 264 Y HN 0.374 nan 8.280 nan 0.000 0.494 265 Y N 5.759 125.831 120.300 -0.379 0.000 2.310 265 Y HA 0.335 4.886 4.550 0.001 0.000 0.326 265 Y C 0.349 176.131 175.900 -0.196 0.000 1.151 265 Y CA -0.737 57.272 58.100 -0.152 0.000 1.195 265 Y CB 1.064 39.480 38.460 -0.074 0.000 1.210 265 Y HN 0.555 nan 8.280 nan 0.000 0.483 266 M N 1.829 121.546 119.600 0.195 0.000 2.233 266 M HA 0.366 4.846 4.480 0.000 0.000 0.355 266 M C 1.110 177.522 176.300 0.186 0.000 1.191 266 M CA -0.017 55.394 55.300 0.185 0.000 1.101 266 M CB 1.068 33.702 32.600 0.057 0.000 1.592 266 M HN 0.959 nan 8.290 nan 0.000 0.461 267 G N 2.369 111.263 108.800 0.157 0.000 2.776 267 G HA2 0.019 3.979 3.960 0.000 0.000 0.209 267 G HA3 0.019 3.979 3.960 0.000 0.000 0.209 267 G C 0.904 175.992 174.900 0.314 0.000 1.145 267 G CA 0.675 45.893 45.100 0.197 0.000 0.791 267 G HN 0.859 nan 8.290 nan 0.000 0.530 268 A N -0.409 122.561 122.820 0.251 0.000 2.208 268 A HA 0.519 4.840 4.320 0.000 0.000 0.209 268 A C 0.313 178.111 177.584 0.357 0.000 1.161 268 A CA -0.013 52.160 52.037 0.227 0.000 0.782 268 A CB -0.120 18.949 19.000 0.114 0.000 0.816 268 A HN 0.431 nan 8.150 nan 0.000 0.477 269 F N 0.391 120.491 119.950 0.250 0.000 3.240 269 F HA 0.460 4.987 4.527 0.000 0.000 0.370 269 F C -1.401 174.559 175.800 0.268 0.000 1.271 269 F CA -1.526 56.610 58.000 0.226 0.000 1.224 269 F CB 0.842 40.027 39.000 0.308 0.000 1.624 269 F HN 0.185 nan 8.300 nan 0.000 0.658 270 F N 3.167 123.343 119.950 0.377 0.000 2.685 270 F HA 1.030 5.557 4.527 0.000 0.000 0.315 270 F C -0.447 175.019 175.800 -0.557 0.000 1.126 270 F CA -0.617 57.266 58.000 -0.195 0.000 0.950 270 F CB 1.595 40.471 39.000 -0.207 0.000 1.360 270 F HN 0.545 nan 8.300 nan 0.000 0.469 271 G N -0.894 107.209 108.800 -1.162 0.000 2.335 271 G HA2 0.681 4.642 3.960 0.000 0.000 0.291 271 G HA3 0.681 4.642 3.960 0.000 0.000 0.291 271 G C -0.792 173.720 174.900 -0.647 0.000 1.261 271 G CA 0.096 44.680 45.100 -0.861 0.000 0.871 271 G HN 2.213 nan 8.290 nan 0.000 0.491 272 G N -1.302 107.461 108.800 -0.062 0.000 2.332 272 G HA2 0.582 4.543 3.960 0.000 0.000 0.265 272 G HA3 0.582 4.543 3.960 0.000 0.000 0.265 272 G C 0.131 175.212 174.900 0.302 0.000 1.329 272 G CA 0.757 45.986 45.100 0.215 0.000 0.949 272 G HN 2.205 nan 8.290 nan 0.000 0.476 273 S N -0.597 115.230 115.700 0.212 0.000 2.584 273 S HA 0.393 4.864 4.470 0.000 0.000 0.270 273 S C 1.631 176.211 174.600 -0.034 0.000 1.346 273 S CA 0.274 58.458 58.200 -0.026 0.000 1.018 273 S CB 1.479 64.630 63.200 -0.083 0.000 0.899 273 S HN 1.433 nan 8.310 nan 0.000 0.542 274 V N 1.909 121.771 119.914 -0.087 0.000 2.332 274 V HA -0.236 3.884 4.120 0.000 0.000 0.248 274 V C 2.928 179.003 176.094 -0.031 0.000 1.055 274 V CA 2.394 64.657 62.300 -0.061 0.000 1.038 274 V CB -1.339 30.461 31.823 -0.037 0.000 0.651 274 V HN 1.028 nan 8.190 nan 0.000 0.450 275 Q N -0.311 119.472 119.800 -0.028 0.000 2.061 275 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 275 Q C 2.282 178.277 176.000 -0.008 0.000 0.984 275 Q CA 1.920 57.716 55.803 -0.012 0.000 0.846 275 Q CB -0.079 28.654 28.738 -0.009 0.000 0.902 275 Q HN 0.606 nan 8.270 nan 0.000 0.421 276 E N -0.246 119.954 120.200 0.001 0.000 2.106 276 E HA -0.113 4.238 4.350 0.000 0.000 0.192 276 E C 2.151 178.731 176.600 -0.034 0.000 0.984 276 E CA 0.968 57.374 56.400 0.010 0.000 0.806 276 E CB -0.083 29.646 29.700 0.047 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 1.468 121.361 119.914 -0.035 0.000 2.427 277 V HA -0.240 3.881 4.120 0.000 0.000 0.248 277 V C 2.354 178.404 176.094 -0.073 0.000 1.051 277 V CA 1.608 63.881 62.300 -0.045 0.000 1.048 277 V CB -0.451 31.350 31.823 -0.036 0.000 0.666 277 V HN 0.242 nan 8.190 nan 0.000 0.456 278 Q N -0.533 119.236 119.800 -0.051 0.000 2.167 278 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 278 Q C 2.491 178.439 176.000 -0.087 0.000 0.970 278 Q CA 1.200 56.976 55.803 -0.045 0.000 0.855 278 Q CB -0.140 28.595 28.738 -0.004 0.000 0.911 278 Q HN 0.574 nan 8.270 nan 0.000 0.438 279 R N 0.406 120.851 120.500 -0.092 0.000 2.075 279 R HA -0.097 4.243 4.340 0.000 0.000 0.232 279 R C 2.367 178.497 176.300 -0.283 0.000 1.126 279 R CA 0.979 57.017 56.100 -0.104 0.000 0.963 279 R CB -0.326 29.959 30.300 -0.025 0.000 0.858 279 R HN 0.258 nan 8.270 nan 0.000 0.435 280 L N 0.916 121.853 121.223 -0.477 0.000 2.017 280 L HA -0.176 4.164 4.340 0.000 0.000 0.208 280 L C 2.422 178.917 176.870 -0.624 0.000 1.073 280 L CA 2.093 56.319 54.840 -1.025 0.000 0.745 280 L CB -0.567 40.960 42.059 -0.887 0.000 0.894 280 L HN 0.320 nan 8.230 nan 0.000 0.432 281 T N -2.720 111.630 114.554 -0.340 0.000 2.833 281 T HA -0.267 4.083 4.350 0.000 0.000 0.269 281 T C 2.011 176.619 174.700 -0.153 0.000 1.054 281 T CA 1.365 63.336 62.100 -0.214 0.000 1.135 281 T CB -0.481 68.321 68.868 -0.109 0.000 0.869 281 T HN 0.400 nan 8.240 nan 0.000 0.466 282 R N 1.212 121.630 120.500 -0.136 0.000 2.075 282 R HA 0.102 4.442 4.340 0.000 0.000 0.232 282 R C 2.764 179.033 176.300 -0.052 0.000 1.126 282 R CA 1.261 57.328 56.100 -0.055 0.000 0.963 282 R CB -0.744 29.529 30.300 -0.045 0.000 0.858 282 R HN 0.482 nan 8.270 nan 0.000 0.435 283 A N 0.405 123.150 122.820 -0.124 0.000 1.877 283 A HA -0.178 4.142 4.320 0.000 0.000 0.216 283 A C 2.466 180.004 177.584 -0.076 0.000 1.186 283 A CA 1.590 53.586 52.037 -0.069 0.000 0.620 283 A CB -0.930 18.051 19.000 -0.031 0.000 0.822 283 A HN 0.583 nan 8.150 nan 0.000 0.443 284 C N -1.835 117.370 119.300 -0.159 0.000 2.446 284 C HA -0.049 4.411 4.460 0.000 0.000 0.277 284 C C 2.638 177.525 174.990 -0.171 0.000 1.275 284 C CA 1.221 60.145 59.018 -0.158 0.000 1.727 284 C CB -1.464 26.157 27.740 -0.198 0.000 2.010 284 C HN 0.827 nan 8.230 nan 0.000 0.486 285 H N 1.067 120.018 119.070 -0.198 0.000 2.319 285 H HA -0.138 4.418 4.556 0.001 0.000 0.299 285 H C 2.219 177.461 175.328 -0.143 0.000 1.092 285 H CA 1.984 57.930 56.048 -0.170 0.000 1.302 285 H CB -0.303 29.381 29.762 -0.131 0.000 1.373 285 H HN 0.538 nan 8.280 nan 0.000 0.497 286 Q N -0.524 119.167 119.800 -0.181 0.000 2.079 286 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 286 Q C 2.551 178.451 176.000 -0.166 0.000 0.974 286 Q CA 1.130 56.814 55.803 -0.199 0.000 0.840 286 Q CB -0.104 28.586 28.738 -0.080 0.000 0.898 286 Q HN 0.593 nan 8.270 nan 0.000 0.430 287 A N 0.804 123.551 122.820 -0.123 0.000 1.933 287 A HA -0.157 4.163 4.320 0.000 0.000 0.218 287 A C 2.037 179.536 177.584 -0.142 0.000 1.175 287 A CA 1.265 53.267 52.037 -0.058 0.000 0.628 287 A CB -0.427 18.621 19.000 0.081 0.000 0.814 287 A HN 0.282 nan 8.150 nan 0.000 0.444 288 M N -1.292 118.089 119.600 -0.366 0.000 2.254 288 M HA -0.064 4.417 4.480 0.000 0.000 0.265 288 M C 2.267 178.454 176.300 -0.188 0.000 1.066 288 M CA 1.265 56.353 55.300 -0.354 0.000 1.123 288 M CB -0.418 31.935 32.600 -0.412 0.000 1.388 288 M HN 0.419 nan 8.290 nan 0.000 0.425 289 M N -0.531 118.926 119.600 -0.239 0.000 2.175 289 M HA -0.151 4.329 4.480 0.000 0.000 0.264 289 M C 2.153 178.387 176.300 -0.109 0.000 1.063 289 M CA 1.158 56.339 55.300 -0.199 0.000 1.119 289 M CB -0.427 32.004 32.600 -0.281 0.000 1.377 289 M HN 0.095 nan 8.290 nan 0.000 0.415 290 V N 0.467 120.329 119.914 -0.087 0.000 2.295 290 V HA -0.276 3.844 4.120 0.000 0.000 0.246 290 V C 1.729 177.815 176.094 -0.014 0.000 1.049 290 V CA 1.959 64.236 62.300 -0.039 0.000 1.024 290 V CB -0.723 31.090 31.823 -0.017 0.000 0.648 290 V HN 0.379 nan 8.190 nan 0.000 0.447 291 D N -0.563 119.843 120.400 0.010 0.000 2.117 291 D HA -0.195 4.445 4.640 0.000 0.000 0.197 291 D C 2.183 178.490 176.300 0.011 0.000 0.987 291 D CA 1.464 55.486 54.000 0.037 0.000 0.829 291 D CB -0.277 40.587 40.800 0.105 0.000 0.961 291 D HN 0.445 nan 8.370 nan 0.000 0.460 292 Q N 0.705 120.499 119.800 -0.010 0.000 2.077 292 Q HA -0.120 4.221 4.340 0.000 0.000 0.206 292 Q C 1.859 177.848 176.000 -0.018 0.000 0.989 292 Q CA 2.206 57.998 55.803 -0.017 0.000 0.853 292 Q CB -0.516 28.199 28.738 -0.039 0.000 0.907 292 Q HN 0.212 nan 8.270 nan 0.000 0.418 293 A N -0.083 122.722 122.820 -0.025 0.000 2.015 293 A HA -0.105 4.215 4.320 0.000 0.000 0.219 293 A C 1.514 179.089 177.584 -0.015 0.000 1.163 293 A CA 1.401 53.425 52.037 -0.022 0.000 0.646 293 A CB -0.514 18.470 19.000 -0.027 0.000 0.806 293 A HN 0.622 nan 8.150 nan 0.000 0.448 294 N N -0.567 118.126 118.700 -0.011 0.000 2.383 294 N HA 0.264 5.004 4.740 0.000 0.000 0.192 294 N C 0.669 176.175 175.510 -0.008 0.000 1.141 294 N CA 0.232 53.276 53.050 -0.009 0.000 0.851 294 N CB 0.120 38.603 38.487 -0.007 0.000 0.976 294 N HN 0.546 nan 8.380 nan 0.000 0.465 295 G N 2.051 110.848 108.800 -0.006 0.000 2.314 295 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 295 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 295 G C -0.290 174.610 174.900 -0.000 0.000 1.059 295 G CA 0.239 45.337 45.100 -0.004 0.000 0.982 295 G HN 0.417 nan 8.290 nan 0.000 0.505 296 I N -1.355 119.220 120.570 0.009 0.000 2.827 296 I HA 0.699 4.869 4.170 0.000 0.000 0.298 296 I C -1.385 174.756 176.117 0.039 0.000 1.235 296 I CA -1.306 60.002 61.300 0.015 0.000 1.021 296 I CB 2.182 40.187 38.000 0.009 0.000 1.259 296 I HN 0.088 nan 8.210 nan 0.000 0.427 297 E N 5.558 125.783 120.200 0.042 0.000 2.218 297 E HA 0.656 5.006 4.350 0.000 0.000 0.263 297 E C -0.794 175.833 176.600 0.045 0.000 0.879 297 E CA -0.524 55.926 56.400 0.084 0.000 0.762 297 E CB 1.912 31.675 29.700 0.105 0.000 1.166 297 E HN 0.703 nan 8.360 nan 0.000 0.415 298 A N 3.906 126.776 122.820 0.084 0.000 2.565 298 A HA 0.025 4.345 4.320 0.000 0.000 0.237 298 A C 1.518 178.996 177.584 -0.177 0.000 1.053 298 A CA 0.483 52.506 52.037 -0.022 0.000 0.755 298 A CB 0.380 19.359 19.000 -0.035 0.000 0.980 298 A HN 0.870 nan 8.150 nan 0.000 0.506 299 V N 2.400 122.189 119.914 -0.208 0.000 2.277 299 V HA -0.238 3.882 4.120 0.000 0.000 0.253 299 V C 1.147 176.753 176.094 -0.814 0.000 1.067 299 V CA 2.384 64.421 62.300 -0.438 0.000 1.047 299 V CB -0.367 31.278 31.823 -0.296 0.000 0.649 299 V HN 0.885 nan 8.190 nan 0.000 0.447 300 W N -0.175 120.991 121.300 -0.223 0.000 2.570 300 W HA 0.408 5.068 4.660 0.000 0.000 0.410 300 W C 1.127 177.560 176.519 -0.143 0.000 0.889 300 W CA -0.160 57.057 57.345 -0.213 0.000 2.386 300 W CB -0.014 29.471 29.460 0.042 0.000 1.228 300 W HN 0.449 nan 8.180 nan 0.000 0.692 301 H N -0.796 118.396 119.070 0.202 0.000 1.452 301 H HA -0.325 4.231 4.556 0.000 0.000 0.090 301 H C 0.996 176.485 175.328 0.269 0.000 0.968 301 H CA 1.599 57.765 56.048 0.196 0.000 1.901 301 H CB -1.391 28.453 29.762 0.136 0.000 2.257 301 H HN 0.084 nan 8.280 nan 0.000 0.961 302 D N 1.220 121.825 120.400 0.343 0.000 2.158 302 D HA -0.114 4.527 4.640 0.000 0.000 0.197 302 D C 2.089 178.485 176.300 0.160 0.000 0.995 302 D CA 1.763 55.879 54.000 0.194 0.000 0.846 302 D CB -0.281 40.557 40.800 0.063 0.000 0.941 302 D HN 0.547 nan 8.370 nan 0.000 0.456 303 E N 0.129 120.440 120.200 0.185 0.000 2.110 303 E HA -0.159 4.192 4.350 0.000 0.000 0.193 303 E C 1.706 178.362 176.600 0.093 0.000 0.988 303 E CA 1.025 57.497 56.400 0.120 0.000 0.804 303 E CB 0.120 29.935 29.700 0.191 0.000 0.745 303 E HN 0.104 nan 8.360 nan 0.000 0.458 304 S N -0.338 115.457 115.700 0.160 0.000 2.368 304 S HA -0.155 4.315 4.470 0.000 0.000 0.225 304 S C 1.587 176.136 174.600 -0.086 0.000 1.030 304 S CA 1.374 59.612 58.200 0.064 0.000 0.999 304 S CB -0.348 62.856 63.200 0.008 0.000 0.844 304 S HN 0.454 nan 8.310 nan 0.000 0.459 305 H N 0.583 119.666 119.070 0.021 0.000 2.395 305 H HA 0.091 4.647 4.556 0.001 0.000 0.299 305 H C 2.019 177.316 175.328 -0.052 0.000 1.070 305 H CA 1.044 57.084 56.048 -0.014 0.000 1.356 305 H CB -0.274 29.474 29.762 -0.024 0.000 1.401 305 H HN 0.171 nan 8.280 nan 0.000 0.524 306 L N 0.704 121.926 121.223 -0.003 0.000 2.042 306 L HA -0.176 4.165 4.340 0.000 0.000 0.210 306 L C 1.704 178.531 176.870 -0.072 0.000 1.076 306 L CA 1.705 56.465 54.840 -0.134 0.000 0.749 306 L CB -0.558 41.354 42.059 -0.246 0.000 0.893 306 L HN 0.264 nan 8.230 nan 0.000 0.432 307 N N -0.215 118.449 118.700 -0.060 0.000 2.188 307 N HA -0.216 4.525 4.740 0.000 0.000 0.184 307 N C 1.836 177.285 175.510 -0.101 0.000 1.018 307 N CA 1.294 54.323 53.050 -0.035 0.000 0.858 307 N CB -0.054 38.385 38.487 -0.080 0.000 0.989 307 N HN 0.283 nan 8.380 nan 0.000 0.426 308 K N 0.780 121.111 120.400 -0.116 0.000 2.057 308 K HA -0.132 4.188 4.320 0.000 0.000 0.206 308 K C 1.966 178.553 176.600 -0.023 0.000 1.050 308 K CA 1.007 57.221 56.287 -0.121 0.000 0.935 308 K CB -0.720 31.728 32.500 -0.087 0.000 0.715 308 K HN 0.157 nan 8.250 nan 0.000 0.439 309 Y N 0.718 120.973 120.300 -0.076 0.000 2.145 309 Y HA -0.093 4.458 4.550 0.000 0.000 0.286 309 Y C 1.580 177.474 175.900 -0.010 0.000 1.145 309 Y CA 1.852 59.932 58.100 -0.033 0.000 1.148 309 Y CB -0.066 38.299 38.460 -0.158 0.000 0.981 309 Y HN 0.004 nan 8.280 nan 0.000 0.507 310 L N -0.409 120.814 121.223 -0.001 0.000 2.362 310 L HA -0.150 4.190 4.340 0.000 0.000 0.219 310 L C 2.163 178.965 176.870 -0.113 0.000 1.134 310 L CA 0.495 55.258 54.840 -0.128 0.000 0.807 310 L CB -0.463 41.365 42.059 -0.386 0.000 0.927 310 L HN 0.335 nan 8.230 nan 0.000 0.447 311 L N -0.328 120.839 121.223 -0.093 0.000 2.072 311 L HA -0.072 4.268 4.340 0.000 0.000 0.205 311 L C 2.575 179.297 176.870 -0.245 0.000 1.079 311 L CA 1.605 56.364 54.840 -0.134 0.000 0.752 311 L CB -0.382 41.579 42.059 -0.164 0.000 0.906 311 L HN 0.059 nan 8.230 nan 0.000 0.436 312 R N -0.851 119.489 120.500 -0.266 0.000 2.210 312 R HA 0.131 4.471 4.340 0.000 0.000 0.203 312 R C -0.059 175.840 176.300 -0.667 0.000 1.010 312 R CA 0.385 56.237 56.100 -0.412 0.000 1.008 312 R CB -0.685 29.382 30.300 -0.390 0.000 0.923 312 R HN 0.495 nan 8.270 nan 0.000 0.469 313 H N 0.671 119.437 119.070 -0.506 0.000 2.791 313 H HA 0.249 4.805 4.556 0.000 0.000 0.272 313 H C -0.513 174.578 175.328 -0.395 0.000 1.188 313 H CA -0.717 55.038 56.048 -0.488 0.000 1.436 313 H CB 0.796 30.111 29.762 -0.746 0.000 1.467 313 H HN -0.349 nan 8.280 nan 0.000 0.500 314 K N 3.848 124.017 120.400 -0.386 0.000 2.484 314 K HA 0.070 4.390 4.320 0.000 0.000 0.280 314 K C -2.315 174.198 176.600 -0.146 0.000 1.013 314 K CA -1.383 54.568 56.287 -0.560 0.000 1.029 314 K CB 0.189 31.889 32.500 -1.334 0.000 0.902 314 K HN 0.460 nan 8.250 nan 0.000 0.481 315 P HA 0.031 nan 4.420 nan 0.000 0.271 315 P C 0.466 178.007 177.300 0.402 0.000 1.218 315 P CA -0.127 63.101 63.100 0.213 0.000 0.780 315 P CB 0.457 32.261 31.700 0.173 0.000 0.901 316 T N -1.270 113.455 114.554 0.286 0.000 3.113 316 T HA 0.139 4.490 4.350 0.000 0.000 0.256 316 T C 0.554 175.383 174.700 0.214 0.000 1.131 316 T CA 0.532 62.797 62.100 0.274 0.000 1.074 316 T CB -0.029 68.961 68.868 0.204 0.000 0.944 316 T HN 0.377 nan 8.240 nan 0.000 0.516 317 K N 0.220 120.742 120.400 0.204 0.000 2.546 317 K HA 0.618 4.939 4.320 0.000 0.000 0.264 317 K C -1.980 174.680 176.600 0.100 0.000 0.937 317 K CA -0.793 55.543 56.287 0.082 0.000 0.833 317 K CB 3.177 35.653 32.500 -0.041 0.000 1.378 317 K HN -0.102 nan 8.250 nan 0.000 0.432 318 V N 3.483 123.390 119.914 -0.012 0.000 2.531 318 V HA 0.423 4.543 4.120 0.000 0.000 0.301 318 V C -0.490 175.450 176.094 -0.258 0.000 1.034 318 V CA -0.933 61.347 62.300 -0.033 0.000 0.865 318 V CB 1.633 33.428 31.823 -0.048 0.000 0.995 318 V HN 0.560 nan 8.190 nan 0.000 0.424 319 L N 3.967 124.992 121.223 -0.329 0.000 2.312 319 L HA 0.508 4.849 4.340 0.000 0.000 0.281 319 L C 0.924 177.526 176.870 -0.446 0.000 1.070 319 L CA -0.158 54.345 54.840 -0.561 0.000 0.805 319 L CB 1.722 43.258 42.059 -0.873 0.000 1.174 319 L HN 0.836 nan 8.230 nan 0.000 0.434 320 S N 2.266 117.627 115.700 -0.566 0.000 2.617 320 S HA 0.238 4.708 4.470 0.000 0.000 0.259 320 S C -1.959 172.416 174.600 -0.375 0.000 1.301 320 S CA -1.064 56.625 58.200 -0.851 0.000 0.984 320 S CB 0.625 62.726 63.200 -1.833 0.000 0.954 320 S HN 0.442 nan 8.310 nan 0.000 0.572 321 P HA 0.007 nan 4.420 nan 0.000 0.231 321 P C 0.700 177.963 177.300 -0.062 0.000 1.158 321 P CA 0.766 63.828 63.100 -0.064 0.000 0.763 321 P CB -0.126 31.553 31.700 -0.034 0.000 0.805 322 E N -1.538 118.529 120.200 -0.221 0.000 2.204 322 E HA -0.192 4.158 4.350 0.000 0.000 0.195 322 E C 0.842 177.286 176.600 -0.260 0.000 0.990 322 E CA 1.070 57.292 56.400 -0.297 0.000 0.821 322 E CB -0.460 29.039 29.700 -0.335 0.000 0.750 322 E HN 0.463 nan 8.360 nan 0.000 0.477 323 Y N -0.321 119.967 120.300 -0.020 0.000 2.490 323 Y HA 0.228 4.778 4.550 0.000 0.000 0.281 323 Y C 0.532 176.661 175.900 0.383 0.000 1.174 323 Y CA 0.376 58.569 58.100 0.154 0.000 1.295 323 Y CB 0.646 39.059 38.460 -0.080 0.000 1.062 323 Y HN -0.108 nan 8.280 nan 0.000 0.522 324 L N 0.294 121.733 121.223 0.359 0.000 2.666 324 L HA 0.191 4.531 4.340 0.000 0.000 0.258 324 L C -1.381 175.654 176.870 0.275 0.000 0.991 324 L CA -0.201 54.820 54.840 0.303 0.000 0.916 324 L CB 1.383 43.607 42.059 0.275 0.000 1.199 324 L HN 0.219 nan 8.230 nan 0.000 0.439 325 W N 3.219 124.463 121.300 -0.093 0.000 3.040 325 W HA 0.424 5.085 4.660 0.000 0.000 0.344 325 W C -1.585 174.854 176.519 -0.135 0.000 1.201 325 W CA -0.352 56.927 57.345 -0.111 0.000 1.119 325 W CB 2.480 31.854 29.460 -0.144 0.000 1.478 325 W HN 0.281 nan 8.180 nan 0.000 0.586 326 D N 2.387 122.470 120.400 -0.528 0.000 2.336 326 D HA 0.059 4.699 4.640 0.000 0.000 0.248 326 D C 0.463 176.605 176.300 -0.263 0.000 1.326 326 D CA -0.128 53.683 54.000 -0.315 0.000 0.973 326 D CB 1.595 42.198 40.800 -0.328 0.000 1.255 326 D HN 0.510 nan 8.370 nan 0.000 0.558 327 Q N 2.210 122.042 119.800 0.054 0.000 2.170 327 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 327 Q C 1.304 177.361 176.000 0.095 0.000 0.976 327 Q CA 1.407 57.321 55.803 0.184 0.000 0.858 327 Q CB 0.400 29.229 28.738 0.152 0.000 0.907 327 Q HN 0.552 nan 8.270 nan 0.000 0.433 328 Q N -0.282 119.532 119.800 0.025 0.000 2.119 328 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 328 Q C 2.008 178.006 176.000 -0.004 0.000 0.972 328 Q CA 1.101 56.916 55.803 0.021 0.000 0.847 328 Q CB 0.168 28.911 28.738 0.009 0.000 0.903 328 Q HN 0.431 nan 8.270 nan 0.000 0.433 329 L N -0.515 120.669 121.223 -0.066 0.000 2.249 329 L HA -0.014 4.326 4.340 0.000 0.000 0.207 329 L C 1.565 178.375 176.870 -0.099 0.000 1.090 329 L CA 0.606 55.392 54.840 -0.090 0.000 0.802 329 L CB 0.232 42.206 42.059 -0.141 0.000 0.947 329 L HN 0.191 nan 8.230 nan 0.000 0.453 330 L N -1.515 119.623 121.223 -0.143 0.000 2.858 330 L HA 0.398 4.738 4.340 0.000 0.000 0.251 330 L C 1.146 178.189 176.870 0.288 0.000 1.149 330 L CA 0.111 54.914 54.840 -0.061 0.000 0.955 330 L CB 0.282 42.009 42.059 -0.552 0.000 1.289 330 L HN 0.286 nan 8.230 nan 0.000 0.542 331 G N 0.778 109.754 108.800 0.292 0.000 2.552 331 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 331 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 331 G C -1.124 174.127 174.900 0.585 0.000 1.234 331 G CA 0.131 45.458 45.100 0.379 0.000 0.944 331 G HN 0.202 nan 8.290 nan 0.000 0.568 332 W N 3.315 124.751 121.300 0.227 0.000 2.387 332 W HA 0.534 5.194 4.660 0.000 0.000 0.285 332 W C -1.879 174.662 176.519 0.036 0.000 1.011 332 W CA -1.958 55.438 57.345 0.086 0.000 1.576 332 W CB -0.139 29.342 29.460 0.035 0.000 1.540 332 W HN 0.725 nan 8.180 nan 0.000 0.383 333 P HA 0.226 nan 4.420 nan 0.000 0.272 333 P C 0.707 178.096 177.300 0.148 0.000 1.223 333 P CA 0.117 63.352 63.100 0.225 0.000 0.784 333 P CB 1.273 33.126 31.700 0.254 0.000 0.923 334 A N 2.175 125.033 122.820 0.063 0.000 1.978 334 A HA -0.145 4.175 4.320 0.000 0.000 0.220 334 A C 2.108 179.700 177.584 0.013 0.000 1.170 334 A CA 1.728 53.766 52.037 0.001 0.000 0.636 334 A CB -1.375 17.614 19.000 -0.018 0.000 0.810 334 A HN 0.433 nan 8.150 nan 0.000 0.448 335 V N -0.254 119.679 119.914 0.031 0.000 2.867 335 V HA 0.005 4.125 4.120 0.000 0.000 0.260 335 V C 0.591 176.703 176.094 0.030 0.000 1.099 335 V CA 1.004 63.298 62.300 -0.009 0.000 1.122 335 V CB -0.425 31.413 31.823 0.025 0.000 0.708 335 V HN 0.440 nan 8.190 nan 0.000 0.490 336 L N 0.841 122.092 121.223 0.046 0.000 2.283 336 L HA 0.431 4.771 4.340 0.000 0.000 0.281 336 L C 1.329 178.326 176.870 0.212 0.000 1.033 336 L CA -0.244 54.621 54.840 0.042 0.000 0.848 336 L CB 1.015 42.911 42.059 -0.271 0.000 1.226 336 L HN 0.105 nan 8.230 nan 0.000 0.429 337 R N 1.434 122.027 120.500 0.154 0.000 2.189 337 R HA 0.065 4.406 4.340 0.000 0.000 0.218 337 R C -0.039 176.410 176.300 0.249 0.000 1.074 337 R CA 0.824 57.022 56.100 0.163 0.000 0.991 337 R CB 0.189 30.531 30.300 0.070 0.000 0.883 337 R HN 0.507 nan 8.270 nan 0.000 0.457 338 K N 0.422 120.904 120.400 0.137 0.000 2.502 338 K HA 0.404 4.724 4.320 0.000 0.000 0.257 338 K C -1.253 175.189 176.600 -0.262 0.000 0.938 338 K CA -0.602 55.700 56.287 0.024 0.000 0.819 338 K CB 2.524 35.017 32.500 -0.013 0.000 1.333 338 K HN -0.126 nan 8.250 nan 0.000 0.434 339 L N 3.648 124.597 121.223 -0.456 0.000 2.318 339 L HA 0.436 4.776 4.340 0.000 0.000 0.277 339 L C 0.865 177.542 176.870 -0.322 0.000 1.008 339 L CA -0.438 54.077 54.840 -0.543 0.000 0.846 339 L CB 1.115 42.672 42.059 -0.837 0.000 1.220 339 L HN 0.554 nan 8.230 nan 0.000 0.423 340 R N 2.497 122.848 120.500 -0.249 0.000 2.105 340 R HA 0.191 4.531 4.340 0.000 0.000 0.214 340 R C -0.059 176.261 176.300 0.033 0.000 1.091 340 R CA 0.758 56.766 56.100 -0.152 0.000 1.007 340 R CB 0.519 30.649 30.300 -0.285 0.000 0.912 340 R HN 0.328 nan 8.270 nan 0.000 0.450 341 F N 1.912 121.762 119.950 -0.166 0.000 2.579 341 F HA 0.300 4.827 4.527 0.001 0.000 0.325 341 F C -0.781 174.944 175.800 -0.125 0.000 1.162 341 F CA -0.743 57.114 58.000 -0.237 0.000 0.946 341 F CB 1.815 40.693 39.000 -0.202 0.000 1.211 341 F HN -0.092 nan 8.300 nan 0.000 0.447 342 T N 2.284 116.626 114.554 -0.354 0.000 2.901 342 T HA 0.823 5.173 4.350 0.000 0.000 0.293 342 T C -0.342 174.145 174.700 -0.355 0.000 1.084 342 T CA -0.892 61.042 62.100 -0.276 0.000 1.008 342 T CB 1.598 70.400 68.868 -0.109 0.000 1.170 342 T HN 0.756 nan 8.240 nan 0.000 0.509 343 A N 0.971 123.646 122.820 -0.243 0.000 2.386 343 A HA 0.600 4.921 4.320 0.000 0.000 0.248 343 A C 0.162 177.687 177.584 -0.099 0.000 1.082 343 A CA -0.594 51.324 52.037 -0.198 0.000 0.789 343 A CB -0.038 18.866 19.000 -0.159 0.000 1.025 343 A HN 0.880 nan 8.150 nan 0.000 0.490 344 V N 4.744 124.639 119.914 -0.031 0.000 2.407 344 V HA 0.313 4.433 4.120 0.000 0.000 0.278 344 V C -1.188 174.963 176.094 0.095 0.000 1.037 344 V CA -0.926 61.420 62.300 0.077 0.000 0.900 344 V CB 0.701 32.666 31.823 0.236 0.000 0.983 344 V HN 1.018 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.132 63.100 0.054 0.000 0.800 345 P CB 0.000 31.722 31.700 0.037 0.000 0.726