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 12e8_1_P DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE VVRSGASVKL ScTASGFNIK DYYIHWVKQR PEKGLEWIGW DATA SEQUENCE IPEIGDTEYV PKFQGKATMT ADTSSNTAYL QLTSEDTAVY YcNAGHDYDF DATA SEQUENCE PYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.704 29.700 0.008 0.000 0.812 2 V N 3.051 122.928 119.914 -0.061 0.000 2.394 2 V HA 0.505 4.627 4.120 0.002 0.000 0.282 2 V C -0.038 176.016 176.094 -0.066 0.000 1.031 2 V CA -0.303 61.916 62.300 -0.134 0.000 0.881 2 V CB 1.347 32.843 31.823 -0.544 0.000 0.982 2 V HN 0.552 nan 8.190 nan 0.000 0.451 3 Q N 3.709 123.525 119.800 0.026 0.000 2.340 3 Q HA 0.550 4.891 4.340 0.002 0.000 0.276 3 Q C -2.326 173.724 176.000 0.082 0.000 1.048 3 Q CA -0.851 54.981 55.803 0.048 0.000 0.832 3 Q CB 2.476 31.229 28.738 0.025 0.000 1.373 3 Q HN 0.530 nan 8.270 nan 0.000 0.409 4 L N 3.482 124.756 121.223 0.085 0.000 2.316 4 L HA 0.412 4.753 4.340 0.002 0.000 0.280 4 L C -0.846 176.041 176.870 0.030 0.000 1.006 4 L CA -0.117 54.757 54.840 0.057 0.000 0.836 4 L CB 1.358 43.456 42.059 0.065 0.000 1.221 4 L HN 0.641 nan 8.230 nan 0.000 0.418 5 Q N 3.077 122.876 119.800 -0.003 0.000 2.340 5 Q HA 0.469 4.810 4.340 0.002 0.000 0.259 5 Q C -0.979 175.022 176.000 0.002 0.000 0.964 5 Q CA -0.191 55.614 55.803 0.005 0.000 0.900 5 Q CB 1.188 29.922 28.738 -0.007 0.000 1.228 5 Q HN 0.566 nan 8.270 nan 0.000 0.449 6 Q N 1.395 121.210 119.800 0.025 0.000 2.215 6 Q HA 0.517 4.858 4.340 0.002 0.000 0.256 6 Q C -0.300 175.730 176.000 0.051 0.000 0.972 6 Q CA -0.826 55.004 55.803 0.046 0.000 0.889 6 Q CB 1.552 30.330 28.738 0.067 0.000 1.281 6 Q HN 0.855 nan 8.270 nan 0.000 0.456 7 S N -0.147 115.595 115.700 0.070 0.000 2.600 7 S HA 0.377 4.848 4.470 0.002 0.000 0.265 7 S C 0.535 175.166 174.600 0.050 0.000 1.325 7 S CA -0.564 57.671 58.200 0.059 0.000 1.002 7 S CB 0.547 63.790 63.200 0.073 0.000 0.921 7 S HN 0.709 nan 8.310 nan 0.000 0.554 8 G N -0.125 108.697 108.800 0.037 0.000 2.636 8 G HA2 0.486 4.447 3.960 0.002 0.000 0.246 8 G HA3 0.486 4.447 3.960 0.002 0.000 0.246 8 G C 0.263 175.181 174.900 0.029 0.000 1.216 8 G CA -0.453 44.663 45.100 0.027 0.000 0.854 8 G HN 1.243 nan 8.290 nan 0.000 0.572 9 A N 0.494 123.326 122.820 0.021 0.000 2.531 9 A HA 0.428 4.749 4.320 0.002 0.000 0.236 9 A C 0.405 178.003 177.584 0.024 0.000 1.062 9 A CA 0.279 52.330 52.037 0.024 0.000 0.760 9 A CB 0.168 19.174 19.000 0.010 0.000 0.995 9 A HN 0.597 nan 8.150 nan 0.000 0.501 10 E N 1.198 121.420 120.200 0.036 0.000 2.248 10 E HA 0.465 4.816 4.350 0.002 0.000 0.267 10 E C -1.483 175.149 176.600 0.054 0.000 0.877 10 E CA -0.725 55.697 56.400 0.036 0.000 0.759 10 E CB 2.075 31.793 29.700 0.031 0.000 1.182 10 E HN 0.276 nan 8.360 nan 0.000 0.418 11 V N 2.875 122.825 119.914 0.060 0.000 2.334 11 V HA 0.282 4.403 4.120 0.002 0.000 0.281 11 V C 0.104 176.271 176.094 0.122 0.000 1.016 11 V CA -0.714 61.650 62.300 0.106 0.000 0.832 11 V CB 1.273 33.148 31.823 0.087 0.000 0.999 11 V HN 0.517 nan 8.190 nan 0.000 0.439 12 V N 3.201 123.191 119.914 0.127 0.000 2.960 12 V HA 0.717 4.838 4.120 0.002 0.000 0.315 12 V C -0.223 175.926 176.094 0.091 0.000 1.087 12 V CA -1.272 61.082 62.300 0.090 0.000 0.982 12 V CB 2.053 33.906 31.823 0.050 0.000 1.039 12 V HN 0.754 nan 8.190 nan 0.000 0.437 13 R N 1.679 122.212 120.500 0.054 0.000 2.441 13 R HA 0.514 4.856 4.340 0.002 0.000 0.284 13 R C 0.264 176.571 176.300 0.012 0.000 1.070 13 R CA -0.253 55.862 56.100 0.026 0.000 1.047 13 R CB 1.136 31.442 30.300 0.010 0.000 1.016 13 R HN 0.884 nan 8.270 nan 0.000 0.477 14 S N 1.067 116.766 115.700 -0.002 0.000 2.558 14 S HA 0.205 4.676 4.470 0.002 0.000 0.288 14 S C 1.324 175.916 174.600 -0.013 0.000 1.318 14 S CA 0.852 59.048 58.200 -0.006 0.000 1.056 14 S CB 0.974 64.163 63.200 -0.019 0.000 0.853 14 S HN 0.936 nan 8.310 nan 0.000 0.505 15 G N 1.031 109.823 108.800 -0.014 0.000 2.234 15 G HA2 -0.164 3.797 3.960 0.002 0.000 0.235 15 G HA3 -0.164 3.797 3.960 0.002 0.000 0.235 15 G C 0.265 175.152 174.900 -0.022 0.000 0.997 15 G CA 0.175 45.263 45.100 -0.021 0.000 0.623 15 G HN 1.126 nan 8.290 nan 0.000 0.514 16 A N -0.286 122.523 122.820 -0.017 0.000 2.301 16 A HA 0.906 5.227 4.320 0.002 0.000 0.287 16 A C 0.621 178.187 177.584 -0.030 0.000 1.274 16 A CA 0.899 52.924 52.037 -0.021 0.000 0.865 16 A CB 0.736 19.730 19.000 -0.011 0.000 1.324 16 A HN 1.194 nan 8.150 nan 0.000 0.508 17 S N -2.447 113.232 115.700 -0.036 0.000 2.599 17 S HA 0.679 5.150 4.470 0.002 0.000 0.287 17 S C -1.240 173.327 174.600 -0.055 0.000 1.105 17 S CA -0.465 57.703 58.200 -0.054 0.000 0.899 17 S CB 1.710 64.873 63.200 -0.062 0.000 1.100 17 S HN 1.252 nan 8.310 nan 0.000 0.482 18 V N 1.445 121.311 119.914 -0.079 0.000 3.012 18 V HA 0.652 4.773 4.120 0.002 0.000 0.307 18 V C -1.678 174.350 176.094 -0.109 0.000 1.166 18 V CA -0.657 61.596 62.300 -0.078 0.000 0.974 18 V CB 2.133 33.913 31.823 -0.071 0.000 1.040 18 V HN 0.843 nan 8.190 nan 0.000 0.428 19 K N 5.183 125.537 120.400 -0.078 0.000 2.450 19 K HA 0.644 4.965 4.320 0.002 0.000 0.257 19 K C -1.697 174.896 176.600 -0.011 0.000 0.953 19 K CA -0.641 55.604 56.287 -0.071 0.000 0.844 19 K CB 1.368 33.834 32.500 -0.056 0.000 1.103 19 K HN 0.508 nan 8.250 nan 0.000 0.429 20 L N 2.640 123.829 121.223 -0.057 0.000 2.357 20 L HA 0.414 4.755 4.340 0.002 0.000 0.273 20 L C 0.213 177.174 176.870 0.151 0.000 1.080 20 L CA 0.002 54.854 54.840 0.021 0.000 0.803 20 L CB 1.488 43.511 42.059 -0.059 0.000 1.174 20 L HN 0.741 nan 8.230 nan 0.000 0.443 21 S N 0.518 116.326 115.700 0.180 0.000 2.607 21 S HA 0.734 5.205 4.470 0.002 0.000 0.303 21 S C -0.747 173.915 174.600 0.103 0.000 1.086 21 S CA -0.808 57.428 58.200 0.060 0.000 0.995 21 S CB 1.801 65.013 63.200 0.021 0.000 1.084 21 S HN 0.717 nan 8.310 nan 0.000 0.507 22 c N 2.731 121.311 118.600 -0.034 0.000 2.522 22 c HA 0.707 5.278 4.570 0.002 0.000 0.344 22 c C -0.547 173.461 174.090 -0.136 0.000 1.104 22 c CA -0.057 56.238 56.329 -0.058 0.000 1.317 22 c CB -0.106 42.322 42.510 -0.137 0.000 1.896 22 c HN 0.970 nan 8.230 nan 0.000 0.443 23 T N 5.135 119.623 114.554 -0.111 0.000 2.771 23 T HA 0.664 5.015 4.350 0.002 0.000 0.281 23 T C 0.215 174.820 174.700 -0.157 0.000 0.982 23 T CA -0.108 61.910 62.100 -0.136 0.000 0.978 23 T CB 1.403 70.213 68.868 -0.097 0.000 0.930 23 T HN 1.039 nan 8.240 nan 0.000 0.447 24 A N 3.111 125.767 122.820 -0.274 0.000 2.310 24 A HA 0.727 5.048 4.320 0.002 0.000 0.299 24 A C 0.389 177.727 177.584 -0.409 0.000 1.147 24 A CA -0.705 51.052 52.037 -0.467 0.000 0.818 24 A CB 0.360 18.653 19.000 -1.178 0.000 1.096 24 A HN 0.888 nan 8.150 nan 0.000 0.495 25 S N 0.905 116.434 115.700 -0.285 0.000 2.571 25 S HA 0.669 5.140 4.470 0.002 0.000 0.284 25 S C 0.391 174.932 174.600 -0.098 0.000 1.128 25 S CA 0.115 58.213 58.200 -0.171 0.000 0.970 25 S CB 1.238 64.386 63.200 -0.087 0.000 1.039 25 S HN 2.597 nan 8.310 nan 0.000 0.485 26 G N 1.353 110.111 108.800 -0.069 0.000 2.157 26 G HA2 -0.033 3.928 3.960 0.002 0.000 0.239 26 G HA3 -0.033 3.928 3.960 0.002 0.000 0.239 26 G C -0.222 174.760 174.900 0.138 0.000 0.982 26 G CA 0.360 45.474 45.100 0.023 0.000 0.650 26 G HN 2.140 nan 8.290 nan 0.000 0.527 27 F N -1.643 118.255 119.950 -0.086 0.000 2.878 27 F HA 0.606 5.134 4.527 0.002 0.000 0.322 27 F C -1.659 174.140 175.800 -0.001 0.000 1.154 27 F CA -1.606 56.370 58.000 -0.040 0.000 0.896 27 F CB 0.428 39.343 39.000 -0.141 0.000 1.313 27 F HN -0.044 nan 8.300 nan 0.000 0.451 28 N N 3.177 121.978 118.700 0.169 0.000 2.417 28 N HA 0.351 5.092 4.740 0.002 0.000 0.274 28 N C 1.286 176.966 175.510 0.282 0.000 0.987 28 N CA -0.251 52.821 53.050 0.037 0.000 0.912 28 N CB 2.497 41.048 38.487 0.106 0.000 1.177 28 N HN 0.922 nan 8.380 nan 0.000 0.490 29 I N -0.069 120.542 120.570 0.067 0.000 2.502 29 I HA -0.280 3.891 4.170 0.002 0.000 0.258 29 I C 2.142 178.465 176.117 0.344 0.000 1.172 29 I CA 1.316 62.802 61.300 0.310 0.000 1.430 29 I CB -0.114 37.960 38.000 0.123 0.000 1.086 29 I HN 0.437 nan 8.210 nan 0.000 0.440 30 K N 1.244 121.786 120.400 0.237 0.000 2.160 30 K HA -0.242 4.079 4.320 0.002 0.000 0.206 30 K C 1.166 177.888 176.600 0.203 0.000 1.047 30 K CA 2.074 58.475 56.287 0.189 0.000 0.930 30 K CB -0.180 32.401 32.500 0.135 0.000 0.720 30 K HN 0.500 nan 8.250 nan 0.000 0.450 31 D N -0.899 119.652 120.400 0.252 0.000 2.368 31 D HA 0.065 4.706 4.640 0.002 0.000 0.218 31 D C -0.652 175.558 176.300 -0.150 0.000 1.112 31 D CA 0.187 54.231 54.000 0.072 0.000 0.834 31 D CB 0.338 41.146 40.800 0.015 0.000 0.953 31 D HN 0.086 nan 8.370 nan 0.000 0.505 32 Y N -1.016 119.396 120.300 0.188 0.000 2.698 32 Y HA 0.334 4.885 4.550 0.002 0.000 0.332 32 Y C -0.664 175.417 175.900 0.303 0.000 1.119 32 Y CA -1.092 57.096 58.100 0.146 0.000 1.109 32 Y CB 1.032 39.544 38.460 0.088 0.000 1.308 32 Y HN -0.232 nan 8.280 nan 0.000 0.499 33 Y N 1.946 122.366 120.300 0.200 0.000 2.328 33 Y HA 0.422 4.973 4.550 0.002 0.000 0.337 33 Y C -0.587 175.452 175.900 0.230 0.000 0.966 33 Y CA -1.729 56.433 58.100 0.104 0.000 1.136 33 Y CB 0.906 39.309 38.460 -0.095 0.000 1.170 33 Y HN 0.210 nan 8.280 nan 0.000 0.470 34 I N 5.233 125.979 120.570 0.294 0.000 2.315 34 I HA 0.227 4.398 4.170 0.002 0.000 0.291 34 I C 0.310 176.544 176.117 0.196 0.000 1.006 34 I CA -0.440 60.988 61.300 0.213 0.000 1.265 34 I CB 0.354 38.441 38.000 0.144 0.000 1.387 34 I HN 0.593 nan 8.210 nan 0.000 0.475 35 H N 4.445 123.526 119.070 0.018 0.000 2.651 35 H HA 0.409 4.966 4.556 0.002 0.000 0.353 35 H C -1.331 173.835 175.328 -0.270 0.000 1.178 35 H CA -0.598 55.502 56.048 0.086 0.000 1.224 35 H CB 2.184 32.102 29.762 0.259 0.000 1.702 35 H HN 0.460 nan 8.280 nan 0.000 0.550 36 W N 0.982 122.296 121.300 0.024 0.000 2.785 36 W HA 0.428 5.089 4.660 0.002 0.000 0.333 36 W C -0.783 175.701 176.519 -0.058 0.000 1.062 36 W CA -0.737 56.590 57.345 -0.031 0.000 1.233 36 W CB 1.851 31.287 29.460 -0.040 0.000 1.413 36 W HN 0.338 nan 8.180 nan 0.000 0.489 37 V N 2.089 122.143 119.914 0.233 0.000 2.760 37 V HA 0.626 4.747 4.120 0.002 0.000 0.309 37 V C -1.002 175.236 176.094 0.241 0.000 1.077 37 V CA -1.267 61.158 62.300 0.209 0.000 0.910 37 V CB 1.710 33.658 31.823 0.209 0.000 1.008 37 V HN 0.546 nan 8.190 nan 0.000 0.424 38 K N 4.080 124.534 120.400 0.091 0.000 2.130 38 K HA 0.593 4.914 4.320 0.002 0.000 0.268 38 K C -0.801 175.804 176.600 0.007 0.000 0.983 38 K CA -0.613 55.604 56.287 -0.116 0.000 0.893 38 K CB 1.632 34.033 32.500 -0.165 0.000 1.066 38 K HN 0.939 nan 8.250 nan 0.000 0.450 39 Q N 3.880 123.643 119.800 -0.061 0.000 2.337 39 Q HA 0.259 4.601 4.340 0.002 0.000 0.264 39 Q C -1.386 174.610 176.000 -0.007 0.000 1.007 39 Q CA -0.725 55.110 55.803 0.052 0.000 0.727 39 Q CB 1.173 30.025 28.738 0.191 0.000 1.256 39 Q HN 0.546 nan 8.270 nan 0.000 0.467 40 R N 3.342 123.856 120.500 0.023 0.000 2.500 40 R HA 0.431 4.773 4.340 0.002 0.000 0.275 40 R C -2.369 173.961 176.300 0.049 0.000 1.051 40 R CA -1.772 54.347 56.100 0.032 0.000 1.088 40 R CB 0.236 30.570 30.300 0.055 0.000 1.063 40 R HN 0.428 nan 8.270 nan 0.000 0.511 41 P HA -0.076 nan 4.420 nan 0.000 0.264 41 P C -0.672 176.662 177.300 0.057 0.000 1.193 41 P CA 0.597 63.731 63.100 0.058 0.000 0.763 41 P CB 0.455 32.195 31.700 0.067 0.000 0.810 42 E N 0.058 120.290 120.200 0.053 0.000 2.791 42 E HA -0.220 4.131 4.350 0.002 0.000 0.271 42 E C -0.041 176.590 176.600 0.052 0.000 1.044 42 E CA 1.256 57.685 56.400 0.049 0.000 0.814 42 E CB -1.265 28.464 29.700 0.048 0.000 1.400 42 E HN 0.391 nan 8.360 nan 0.000 0.423 43 K N 0.132 120.567 120.400 0.057 0.000 2.652 43 K HA 0.390 4.711 4.320 0.002 0.000 0.249 43 K C 0.317 176.960 176.600 0.072 0.000 0.986 43 K CA 0.224 56.550 56.287 0.065 0.000 0.867 43 K CB 1.424 33.966 32.500 0.071 0.000 1.201 43 K HN 0.105 nan 8.250 nan 0.000 0.450 44 G N 2.704 111.548 108.800 0.073 0.000 2.855 44 G HA2 0.045 4.006 3.960 0.002 0.000 0.248 44 G HA3 0.045 4.006 3.960 0.002 0.000 0.248 44 G C 0.142 175.105 174.900 0.106 0.000 1.243 44 G CA -0.439 44.708 45.100 0.078 0.000 0.881 44 G HN 0.570 nan 8.290 nan 0.000 0.598 45 L N 0.574 121.868 121.223 0.117 0.000 2.490 45 L HA 0.205 4.546 4.340 0.002 0.000 0.274 45 L C 0.738 177.724 176.870 0.194 0.000 1.201 45 L CA 0.313 55.252 54.840 0.164 0.000 0.869 45 L CB 0.313 42.483 42.059 0.184 0.000 1.123 45 L HN 0.712 nan 8.230 nan 0.000 0.484 46 E N 2.840 123.165 120.200 0.210 0.000 2.224 46 E HA 0.165 4.516 4.350 0.002 0.000 0.265 46 E C -1.350 175.419 176.600 0.283 0.000 0.878 46 E CA -0.935 55.620 56.400 0.258 0.000 0.759 46 E CB 1.241 31.101 29.700 0.266 0.000 1.164 46 E HN 0.466 nan 8.360 nan 0.000 0.414 47 W N 4.909 126.290 121.300 0.135 0.000 2.210 47 W HA 0.203 4.864 4.660 0.001 0.000 0.330 47 W C -0.045 176.498 176.519 0.040 0.000 1.334 47 W CA -0.120 57.301 57.345 0.128 0.000 1.227 47 W CB 0.567 30.154 29.460 0.212 0.000 1.178 47 W HN 0.707 nan 8.180 nan 0.000 0.560 48 I N 4.244 124.532 120.570 -0.470 0.000 3.039 48 I HA 0.367 4.538 4.170 0.002 0.000 0.270 48 I C 1.393 177.006 176.117 -0.841 0.000 1.150 48 I CA 0.832 61.711 61.300 -0.703 0.000 1.448 48 I CB -0.364 37.273 38.000 -0.606 0.000 1.197 48 I HN 0.619 nan 8.210 nan 0.000 0.450 49 G N 0.186 108.210 108.800 -1.293 0.000 2.352 49 G HA2 0.115 4.076 3.960 0.002 0.000 0.283 49 G HA3 0.115 4.076 3.960 0.002 0.000 0.283 49 G C -2.240 172.336 174.900 -0.539 0.000 1.308 49 G CA -0.475 43.824 45.100 -1.335 0.000 0.892 49 G HN 0.204 nan 8.290 nan 0.000 0.504 50 W N -0.779 120.249 121.300 -0.453 0.000 3.029 50 W HA 0.855 5.517 4.660 0.002 0.000 0.339 50 W C -1.059 175.234 176.519 -0.377 0.000 1.198 50 W CA -1.055 56.067 57.345 -0.371 0.000 1.148 50 W CB 1.170 30.279 29.460 -0.585 0.000 1.451 50 W HN 0.861 nan 8.180 nan 0.000 0.564 51 I N 0.609 121.260 120.570 0.135 0.000 4.092 51 I HA 0.559 4.730 4.170 0.002 0.000 0.245 51 I C -2.306 173.902 176.117 0.152 0.000 1.044 51 I CA -2.008 59.322 61.300 0.050 0.000 1.433 51 I CB 2.375 40.402 38.000 0.045 0.000 1.312 51 I HN 0.173 nan 8.210 nan 0.000 0.417 52 P HA 0.149 nan 4.420 nan 0.000 0.524 52 P C 0.192 177.565 177.300 0.122 0.000 1.093 52 P CA -0.135 63.046 63.100 0.135 0.000 2.373 52 P CB 0.620 32.416 31.700 0.161 0.000 1.201 53 E N 1.228 121.509 120.200 0.135 0.000 2.110 53 E HA -0.118 4.233 4.350 0.002 0.000 0.193 53 E C 1.333 177.991 176.600 0.097 0.000 0.988 53 E CA 1.509 57.979 56.400 0.117 0.000 0.804 53 E CB -0.111 29.666 29.700 0.128 0.000 0.745 53 E HN 0.249 nan 8.360 nan 0.000 0.458 54 I N -5.541 115.088 120.570 0.099 0.000 4.154 54 I HA 0.497 4.668 4.170 0.002 0.000 0.334 54 I C 1.283 177.440 176.117 0.066 0.000 1.371 54 I CA 0.363 61.712 61.300 0.082 0.000 1.110 54 I CB 1.146 39.200 38.000 0.090 0.000 1.085 54 I HN 0.199 nan 8.210 nan 0.000 0.398 55 G N 1.430 110.269 108.800 0.065 0.000 2.225 55 G HA2 -0.258 3.704 3.960 0.002 0.000 0.254 55 G HA3 -0.258 3.704 3.960 0.002 0.000 0.254 55 G C -0.200 174.702 174.900 0.004 0.000 0.988 55 G CA 0.351 45.475 45.100 0.041 0.000 0.625 55 G HN 0.475 nan 8.290 nan 0.000 0.527 56 D N 1.798 122.204 120.400 0.011 0.000 2.455 56 D HA 0.485 5.126 4.640 0.002 0.000 0.241 56 D C 1.031 177.192 176.300 -0.233 0.000 1.138 56 D CA 1.504 55.468 54.000 -0.058 0.000 0.877 56 D CB 1.080 41.902 40.800 0.037 0.000 1.187 56 D HN 0.626 nan 8.370 nan 0.000 0.451 57 T N -0.817 113.479 114.554 -0.430 0.000 2.906 57 T HA 0.631 4.982 4.350 0.002 0.000 0.295 57 T C -0.607 173.462 174.700 -1.052 0.000 1.075 57 T CA -1.049 60.580 62.100 -0.785 0.000 1.005 57 T CB 2.361 70.836 68.868 -0.654 0.000 1.136 57 T HN 0.279 nan 8.240 nan 0.000 0.498 58 E N 1.166 120.488 120.200 -1.463 0.000 2.260 58 E HA 0.426 4.777 4.350 0.002 0.000 0.266 58 E C -1.772 174.225 176.600 -1.006 0.000 0.887 58 E CA -0.716 55.022 56.400 -1.104 0.000 0.777 58 E CB 1.460 30.485 29.700 -1.126 0.000 1.205 58 E HN 0.701 nan 8.360 nan 0.000 0.414 59 Y N 1.244 121.346 120.300 -0.330 0.000 2.446 59 Y HA 0.332 4.883 4.550 0.002 0.000 0.338 59 Y C 0.199 176.034 175.900 -0.109 0.000 1.055 59 Y CA -0.862 57.089 58.100 -0.248 0.000 1.101 59 Y CB 1.690 40.070 38.460 -0.134 0.000 1.221 59 Y HN 0.258 nan 8.280 nan 0.000 0.460 60 V N 5.498 125.469 119.914 0.095 0.000 2.508 60 V HA 0.112 4.233 4.120 0.002 0.000 0.281 60 V C -1.790 174.444 176.094 0.233 0.000 1.041 60 V CA -1.843 60.593 62.300 0.226 0.000 1.016 60 V CB 1.413 33.439 31.823 0.339 0.000 0.984 60 V HN 0.666 nan 8.190 nan 0.000 0.478 61 P HA -0.198 nan 4.420 nan 0.000 0.218 61 P C 1.489 178.818 177.300 0.050 0.000 1.146 61 P CA 1.389 64.550 63.100 0.100 0.000 0.820 61 P CB 0.127 31.877 31.700 0.083 0.000 0.778 62 K N -0.992 119.446 120.400 0.063 0.000 2.103 62 K HA -0.126 4.195 4.320 0.002 0.000 0.207 62 K C 1.061 177.457 176.600 -0.340 0.000 1.048 62 K CA 1.321 57.540 56.287 -0.113 0.000 0.930 62 K CB -0.364 32.083 32.500 -0.088 0.000 0.716 62 K HN 0.110 nan 8.250 nan 0.000 0.444 63 F N 0.908 120.862 119.950 0.006 0.000 2.692 63 F HA 0.156 4.684 4.527 0.002 0.000 0.303 63 F C 0.400 176.104 175.800 -0.160 0.000 1.114 63 F CA -0.427 57.545 58.000 -0.046 0.000 1.361 63 F CB 0.184 39.178 39.000 -0.011 0.000 1.063 63 F HN -0.002 nan 8.300 nan 0.000 0.550 64 Q N 0.787 120.549 119.800 -0.064 0.000 2.286 64 Q HA 0.418 4.759 4.340 0.002 0.000 0.267 64 Q C 1.022 176.916 176.000 -0.177 0.000 1.028 64 Q CA 0.772 56.475 55.803 -0.167 0.000 0.901 64 Q CB 0.692 29.384 28.738 -0.076 0.000 1.183 64 Q HN 0.503 nan 8.270 nan 0.000 0.392 65 G N 3.641 112.301 108.800 -0.234 0.000 2.175 65 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 65 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 65 G C 0.643 175.452 174.900 -0.153 0.000 0.982 65 G CA 0.563 45.560 45.100 -0.172 0.000 0.641 65 G HN 0.605 nan 8.290 nan 0.000 0.527 66 K N 0.111 120.417 120.400 -0.157 0.000 2.362 66 K HA 0.740 5.061 4.320 0.002 0.000 0.203 66 K C 1.140 177.684 176.600 -0.093 0.000 1.198 66 K CA 1.557 57.789 56.287 -0.092 0.000 0.908 66 K CB 0.184 32.654 32.500 -0.049 0.000 1.236 66 K HN 1.052 nan 8.250 nan 0.000 0.487 67 A N 0.055 122.800 122.820 -0.125 0.000 2.340 67 A HA 0.719 5.040 4.320 0.002 0.000 0.331 67 A C -1.116 176.269 177.584 -0.332 0.000 1.140 67 A CA -0.493 51.439 52.037 -0.175 0.000 0.801 67 A CB 1.455 20.416 19.000 -0.064 0.000 1.234 67 A HN 0.170 nan 8.150 nan 0.000 0.469 68 T N 2.606 117.035 114.554 -0.208 0.000 3.031 68 T HA 0.471 4.822 4.350 0.002 0.000 0.305 68 T C -0.534 174.145 174.700 -0.035 0.000 0.985 68 T CA -0.123 61.909 62.100 -0.114 0.000 1.008 68 T CB 0.666 69.459 68.868 -0.126 0.000 1.005 68 T HN 0.604 nan 8.240 nan 0.000 0.444 69 M N 3.117 122.789 119.600 0.120 0.000 2.300 69 M HA 0.603 5.084 4.480 0.002 0.000 0.348 69 M C 0.380 176.722 176.300 0.070 0.000 1.151 69 M CA -0.598 54.714 55.300 0.019 0.000 1.046 69 M CB 1.728 34.328 32.600 0.001 0.000 1.647 69 M HN 0.709 nan 8.290 nan 0.000 0.451 70 T N -0.264 114.361 114.554 0.119 0.000 2.865 70 T HA 0.979 5.330 4.350 0.002 0.000 0.294 70 T C -0.975 173.870 174.700 0.241 0.000 1.119 70 T CA -0.927 61.263 62.100 0.151 0.000 1.007 70 T CB 2.159 71.101 68.868 0.125 0.000 1.225 70 T HN 0.859 nan 8.240 nan 0.000 0.515 71 A N 0.386 123.333 122.820 0.211 0.000 2.602 71 A HA 0.839 5.160 4.320 0.002 0.000 0.290 71 A C -1.903 175.788 177.584 0.179 0.000 1.114 71 A CA -0.771 51.387 52.037 0.201 0.000 0.683 71 A CB 1.819 20.911 19.000 0.153 0.000 1.281 71 A HN 1.081 nan 8.150 nan 0.000 0.416 72 D N -0.976 119.514 120.400 0.151 0.000 2.966 72 D HA 0.505 5.146 4.640 0.002 0.000 0.222 72 D C 0.534 176.881 176.300 0.077 0.000 1.292 72 D CA 0.123 54.196 54.000 0.121 0.000 0.907 72 D CB 1.703 42.598 40.800 0.159 0.000 1.621 72 D HN 0.260 nan 8.370 nan 0.000 0.557 73 T N 0.943 115.537 114.554 0.066 0.000 2.942 73 T HA -0.101 4.250 4.350 0.002 0.000 0.265 73 T C 1.883 176.600 174.700 0.030 0.000 1.062 73 T CA 1.238 63.367 62.100 0.048 0.000 1.139 73 T CB -0.152 68.751 68.868 0.058 0.000 0.883 73 T HN 0.436 nan 8.240 nan 0.000 0.468 74 S N 2.014 117.736 115.700 0.038 0.000 2.387 74 S HA -0.144 4.328 4.470 0.002 0.000 0.230 74 S C 1.806 176.417 174.600 0.018 0.000 1.035 74 S CA 1.892 60.110 58.200 0.029 0.000 1.014 74 S CB -0.268 62.953 63.200 0.035 0.000 0.836 74 S HN 0.587 nan 8.310 nan 0.000 0.466 75 S N -0.098 115.617 115.700 0.024 0.000 2.749 75 S HA 0.375 4.846 4.470 0.002 0.000 0.246 75 S C 0.231 174.810 174.600 -0.036 0.000 1.023 75 S CA -0.310 57.894 58.200 0.007 0.000 1.012 75 S CB -0.194 63.031 63.200 0.040 0.000 0.942 75 S HN 0.459 nan 8.310 nan 0.000 0.531 76 N N 1.840 120.507 118.700 -0.055 0.000 2.707 76 N HA -0.121 4.620 4.740 0.002 0.000 0.253 76 N C -1.101 174.321 175.510 -0.147 0.000 0.998 76 N CA 1.358 54.329 53.050 -0.131 0.000 0.751 76 N CB -1.355 36.994 38.487 -0.230 0.000 0.920 76 N HN 0.640 nan 8.380 nan 0.000 0.539 77 T N -0.378 114.119 114.554 -0.096 0.000 2.886 77 T HA 0.739 5.090 4.350 0.002 0.000 0.292 77 T C -0.131 174.430 174.700 -0.232 0.000 1.012 77 T CA -0.374 61.606 62.100 -0.199 0.000 0.982 77 T CB 2.192 70.918 68.868 -0.236 0.000 1.018 77 T HN 0.318 nan 8.240 nan 0.000 0.451 78 A N 2.632 125.296 122.820 -0.261 0.000 2.340 78 A HA 0.878 5.199 4.320 0.002 0.000 0.331 78 A C -1.646 175.832 177.584 -0.177 0.000 1.140 78 A CA -0.687 51.321 52.037 -0.048 0.000 0.801 78 A CB 0.826 19.928 19.000 0.171 0.000 1.234 78 A HN 0.798 nan 8.150 nan 0.000 0.469 79 Y N 0.155 120.602 120.300 0.245 0.000 2.499 79 Y HA 0.629 5.180 4.550 0.002 0.000 0.347 79 Y C -0.468 175.293 175.900 -0.232 0.000 0.987 79 Y CA -0.883 57.261 58.100 0.074 0.000 1.044 79 Y CB 2.236 40.694 38.460 -0.003 0.000 1.245 79 Y HN 0.563 nan 8.280 nan 0.000 0.461 80 L N 3.176 124.144 121.223 -0.426 0.000 2.372 80 L HA 0.492 4.833 4.340 0.002 0.000 0.273 80 L C -1.043 175.563 176.870 -0.439 0.000 0.989 80 L CA -0.444 53.912 54.840 -0.806 0.000 0.841 80 L CB 1.251 42.263 42.059 -1.745 0.000 1.225 80 L HN 0.672 nan 8.230 nan 0.000 0.414 81 Q N 4.731 124.353 119.800 -0.298 0.000 2.205 81 Q HA 0.859 5.200 4.340 0.002 0.000 0.249 81 Q C -1.464 174.398 176.000 -0.231 0.000 0.948 81 Q CA -0.815 54.858 55.803 -0.217 0.000 0.895 81 Q CB 2.491 31.136 28.738 -0.154 0.000 1.249 81 Q HN 0.631 nan 8.270 nan 0.000 0.458 82 L N 0.316 121.527 121.223 -0.021 0.000 2.700 82 L HA 0.389 4.730 4.340 0.002 0.000 0.255 82 L C -0.700 176.174 176.870 0.006 0.000 0.933 82 L CA -0.663 54.176 54.840 -0.001 0.000 0.920 82 L CB 2.350 44.413 42.059 0.006 0.000 1.472 82 L HN 0.825 nan 8.230 nan 0.000 0.426 83 T N -3.199 111.368 114.554 0.021 0.000 2.742 83 T HA 0.395 4.746 4.350 0.002 0.000 0.282 83 T C 0.682 175.407 174.700 0.043 0.000 1.025 83 T CA -0.304 61.807 62.100 0.018 0.000 1.020 83 T CB 1.647 70.519 68.868 0.007 0.000 1.317 83 T HN 0.371 nan 8.240 nan 0.000 0.538 84 S N 0.049 115.770 115.700 0.035 0.000 2.423 84 S HA -0.089 4.382 4.470 0.002 0.000 0.231 84 S C 1.747 176.388 174.600 0.069 0.000 1.014 84 S CA 0.944 59.175 58.200 0.052 0.000 0.965 84 S CB -0.479 62.738 63.200 0.028 0.000 0.785 84 S HN 0.788 nan 8.310 nan 0.000 0.495 85 E N 1.382 121.616 120.200 0.057 0.000 2.265 85 E HA -0.197 4.154 4.350 0.002 0.000 0.196 85 E C 0.420 177.088 176.600 0.112 0.000 0.996 85 E CA 0.901 57.341 56.400 0.067 0.000 0.832 85 E CB -0.110 29.613 29.700 0.038 0.000 0.756 85 E HN 0.436 nan 8.360 nan 0.000 0.491 86 D N 0.372 120.851 120.400 0.132 0.000 2.340 86 D HA -0.008 4.633 4.640 0.002 0.000 0.220 86 D C -0.049 176.409 176.300 0.263 0.000 1.039 86 D CA 0.286 54.418 54.000 0.220 0.000 0.866 86 D CB 0.192 41.100 40.800 0.181 0.000 0.913 86 D HN -0.010 nan 8.370 nan 0.000 0.523 87 T N 1.519 116.182 114.554 0.182 0.000 2.769 87 T HA 0.467 4.818 4.350 0.002 0.000 0.293 87 T C 0.203 174.979 174.700 0.128 0.000 0.931 87 T CA -0.025 62.180 62.100 0.175 0.000 1.139 87 T CB 0.902 69.860 68.868 0.150 0.000 0.881 87 T HN 0.147 nan 8.240 nan 0.000 0.532 88 A N 3.233 126.118 122.820 0.110 0.000 2.490 88 A HA 0.602 4.923 4.320 0.002 0.000 0.292 88 A C -1.337 176.170 177.584 -0.128 0.000 1.047 88 A CA -0.765 51.227 52.037 -0.074 0.000 0.632 88 A CB 0.724 19.560 19.000 -0.274 0.000 1.323 88 A HN 0.536 nan 8.150 nan 0.000 0.448 89 V N 0.988 120.773 119.914 -0.214 0.000 2.407 89 V HA 0.489 4.610 4.120 0.002 0.000 0.278 89 V C -1.210 174.636 176.094 -0.414 0.000 1.037 89 V CA -0.055 62.112 62.300 -0.222 0.000 0.900 89 V CB 0.758 32.450 31.823 -0.218 0.000 0.983 89 V HN 0.651 nan 8.190 nan 0.000 0.459 90 Y N 4.324 124.533 120.300 -0.151 0.000 2.331 90 Y HA 0.605 5.156 4.550 0.002 0.000 0.338 90 Y C -0.394 175.450 175.900 -0.094 0.000 0.992 90 Y CA -0.543 57.559 58.100 0.004 0.000 1.121 90 Y CB 1.342 39.891 38.460 0.148 0.000 1.184 90 Y HN 0.522 nan 8.280 nan 0.000 0.469 91 Y N 1.878 122.366 120.300 0.313 0.000 2.409 91 Y HA 0.564 5.115 4.550 0.002 0.000 0.339 91 Y C 0.116 175.914 175.900 -0.170 0.000 1.033 91 Y CA -1.371 56.813 58.100 0.139 0.000 1.094 91 Y CB 1.367 39.974 38.460 0.244 0.000 1.210 91 Y HN 0.700 nan 8.280 nan 0.000 0.456 92 c N 1.684 120.052 118.600 -0.385 0.000 2.435 92 c HA 0.928 5.499 4.570 0.002 0.000 0.333 92 c C -0.616 173.135 174.090 -0.566 0.000 1.202 92 c CA -0.754 54.955 56.329 -1.035 0.000 1.830 92 c CB 0.465 42.026 42.510 -1.582 0.000 2.326 92 c HN 0.966 nan 8.230 nan 0.000 0.507 93 N N 0.613 118.939 118.700 -0.623 0.000 2.853 93 N HA 0.785 5.526 4.740 0.002 0.000 0.258 93 N C -1.328 173.988 175.510 -0.323 0.000 1.444 93 N CA -0.429 52.254 53.050 -0.612 0.000 0.837 93 N CB 1.547 39.186 38.487 -1.414 0.000 1.489 93 N HN 1.306 nan 8.380 nan 0.000 0.529 94 A N -1.000 121.686 122.820 -0.224 0.000 2.449 94 A HA 0.920 5.241 4.320 0.002 0.000 0.302 94 A C -0.424 177.136 177.584 -0.040 0.000 1.048 94 A CA -0.223 51.780 52.037 -0.058 0.000 0.708 94 A CB 1.214 20.061 19.000 -0.255 0.000 1.274 94 A HN 1.033 nan 8.150 nan 0.000 0.410 95 G N -0.060 108.809 108.800 0.115 0.000 2.619 95 G HA2 0.574 4.535 3.960 0.002 0.000 0.296 95 G HA3 0.574 4.535 3.960 0.002 0.000 0.296 95 G C -1.079 173.794 174.900 -0.046 0.000 1.334 95 G CA -0.653 44.418 45.100 -0.048 0.000 0.934 95 G HN 0.851 nan 8.290 nan 0.000 0.476 96 H N -0.221 118.692 119.070 -0.262 0.000 2.871 96 H HA 0.090 4.647 4.556 0.002 0.000 0.355 96 H C 1.111 175.949 175.328 -0.817 0.000 1.092 96 H CA 0.835 56.463 56.048 -0.700 0.000 1.420 96 H CB 1.450 30.430 29.762 -1.303 0.000 1.400 96 H HN 0.648 nan 8.280 nan 0.000 0.604 97 D N 1.161 121.161 120.400 -0.668 0.000 2.178 97 D HA -0.255 4.386 4.640 0.002 0.000 0.201 97 D C 1.208 177.065 176.300 -0.738 0.000 0.980 97 D CA 1.303 54.747 54.000 -0.927 0.000 0.842 97 D CB -0.546 40.004 40.800 -0.417 0.000 0.948 97 D HN 0.754 nan 8.370 nan 0.000 0.472 98 Y N -1.073 119.020 120.300 -0.345 0.000 2.490 98 Y HA 0.253 4.804 4.550 0.002 0.000 0.281 98 Y C 0.976 176.736 175.900 -0.232 0.000 1.174 98 Y CA -0.521 57.422 58.100 -0.260 0.000 1.295 98 Y CB -0.484 37.858 38.460 -0.197 0.000 1.062 98 Y HN -0.125 nan 8.280 nan 0.000 0.522 99 D N 0.540 120.707 120.400 -0.387 0.000 2.261 99 D HA 0.075 4.716 4.640 0.002 0.000 0.289 99 D C -0.949 175.188 176.300 -0.273 0.000 1.162 99 D CA -0.119 53.721 54.000 -0.267 0.000 1.089 99 D CB 0.295 40.887 40.800 -0.347 0.000 1.162 99 D HN 0.050 nan 8.370 nan 0.000 0.521 100 F N 0.462 120.272 119.950 -0.233 0.000 2.451 100 F HA 0.309 4.837 4.527 0.002 0.000 0.367 100 F C -1.232 174.419 175.800 -0.248 0.000 1.100 100 F CA -1.681 56.104 58.000 -0.357 0.000 1.171 100 F CB 1.591 40.292 39.000 -0.498 0.000 1.405 100 F HN 0.122 nan 8.300 nan 0.000 0.482 101 P HA -0.067 nan 4.420 nan 0.000 0.222 101 P C -0.553 176.360 177.300 -0.645 0.000 1.153 101 P CA 1.100 63.844 63.100 -0.592 0.000 0.798 101 P CB 0.404 31.457 31.700 -1.078 0.000 0.796 102 Y N -1.058 119.216 120.300 -0.044 0.000 2.350 102 Y HA 0.478 5.029 4.550 0.002 0.000 0.338 102 Y C -0.391 175.460 175.900 -0.081 0.000 0.961 102 Y CA -1.245 56.819 58.100 -0.060 0.000 1.100 102 Y CB 0.731 39.019 38.460 -0.286 0.000 1.179 102 Y HN -0.132 nan 8.280 nan 0.000 0.454 103 W N 0.933 122.235 121.300 0.002 0.000 2.819 103 W HA 0.703 5.365 4.660 0.002 0.000 0.337 103 W C 0.338 176.856 176.519 -0.001 0.000 1.077 103 W CA -1.164 56.143 57.345 -0.063 0.000 1.226 103 W CB 1.992 31.374 29.460 -0.129 0.000 1.419 103 W HN 0.749 nan 8.180 nan 0.000 0.502 104 G N 1.396 110.343 108.800 0.246 0.000 2.580 104 G HA2 0.233 4.194 3.960 0.002 0.000 0.278 104 G HA3 0.233 4.194 3.960 0.002 0.000 0.278 104 G C 0.601 175.683 174.900 0.302 0.000 1.212 104 G CA -0.391 44.819 45.100 0.182 0.000 0.939 104 G HN 0.524 nan 8.290 nan 0.000 0.513 105 Q N -0.047 119.874 119.800 0.202 0.000 2.482 105 Q HA 0.234 4.575 4.340 0.002 0.000 0.209 105 Q C 0.802 176.918 176.000 0.194 0.000 0.961 105 Q CA 0.919 56.848 55.803 0.210 0.000 0.945 105 Q CB -0.411 28.393 28.738 0.111 0.000 1.012 105 Q HN 1.778 nan 8.270 nan 0.000 0.515 106 G N 0.170 109.016 108.800 0.076 0.000 2.690 106 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 106 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 106 G C -0.938 173.887 174.900 -0.125 0.000 1.277 106 G CA -0.253 44.649 45.100 -0.331 0.000 0.799 106 G HN 0.237 nan 8.290 nan 0.000 0.613 107 T N 1.352 115.857 114.554 -0.082 0.000 2.879 107 T HA 0.517 4.868 4.350 0.002 0.000 0.290 107 T C -0.204 174.537 174.700 0.069 0.000 0.993 107 T CA -0.447 61.675 62.100 0.037 0.000 0.975 107 T CB 1.625 70.564 68.868 0.118 0.000 0.981 107 T HN 1.185 nan 8.240 nan 0.000 0.439 108 L N 5.352 126.603 121.223 0.046 0.000 2.281 108 L HA 0.632 4.973 4.340 0.002 0.000 0.285 108 L C -0.854 176.086 176.870 0.116 0.000 1.074 108 L CA -0.101 54.780 54.840 0.069 0.000 0.817 108 L CB 0.524 42.600 42.059 0.029 0.000 1.168 108 L HN 0.430 nan 8.230 nan 0.000 0.434 109 V N 4.545 124.575 119.914 0.193 0.000 2.384 109 V HA 0.495 4.616 4.120 0.002 0.000 0.287 109 V C 0.019 176.217 176.094 0.173 0.000 1.020 109 V CA -0.449 61.957 62.300 0.177 0.000 0.850 109 V CB 1.654 33.604 31.823 0.212 0.000 0.987 109 V HN 0.852 nan 8.190 nan 0.000 0.436 110 T N 4.685 119.326 114.554 0.145 0.000 2.791 110 T HA 0.524 4.875 4.350 0.002 0.000 0.288 110 T C -0.328 174.492 174.700 0.201 0.000 0.999 110 T CA -0.339 61.868 62.100 0.178 0.000 0.952 110 T CB 1.344 70.315 68.868 0.171 0.000 0.938 110 T HN 0.335 nan 8.240 nan 0.000 0.444 111 V N 3.049 123.073 119.914 0.184 0.000 2.435 111 V HA 0.848 4.969 4.120 0.002 0.000 0.290 111 V C 0.198 176.372 176.094 0.133 0.000 1.030 111 V CA -0.449 61.937 62.300 0.143 0.000 0.881 111 V CB 1.532 33.414 31.823 0.099 0.000 0.983 111 V HN 0.915 nan 8.190 nan 0.000 0.445 112 S N 2.758 118.509 115.700 0.085 0.000 2.611 112 S HA 0.689 5.160 4.470 0.002 0.000 0.268 112 S C 0.393 174.923 174.600 -0.117 0.000 1.156 112 S CA 0.277 58.452 58.200 -0.042 0.000 0.817 112 S CB 1.851 64.964 63.200 -0.145 0.000 1.122 112 S HN 1.024 nan 8.310 nan 0.000 0.466 113 A N 0.970 123.683 122.820 -0.178 0.000 2.238 113 A HA 0.724 5.045 4.320 0.002 0.000 0.210 113 A C 1.027 178.468 177.584 -0.237 0.000 1.179 113 A CA 0.693 52.635 52.037 -0.159 0.000 0.827 113 A CB -0.714 18.215 19.000 -0.120 0.000 0.856 113 A HN 1.305 nan 8.150 nan 0.000 0.488 114 A N 0.369 122.919 122.820 -0.450 0.000 2.386 114 A HA 0.535 4.856 4.320 0.002 0.000 0.248 114 A C 0.229 177.543 177.584 -0.450 0.000 1.082 114 A CA -0.103 51.587 52.037 -0.579 0.000 0.789 114 A CB 0.230 18.590 19.000 -1.067 0.000 1.025 114 A HN 0.435 nan 8.150 nan 0.000 0.490 115 K N 0.110 120.390 120.400 -0.200 0.000 2.166 115 K HA 0.450 4.771 4.320 0.002 0.000 0.245 115 K C -0.433 176.290 176.600 0.205 0.000 0.967 115 K CA -0.525 55.770 56.287 0.013 0.000 0.863 115 K CB 1.392 33.903 32.500 0.019 0.000 1.107 115 K HN 0.632 nan 8.250 nan 0.000 0.436 116 T N 2.266 116.994 114.554 0.291 0.000 2.792 116 T HA 0.037 4.388 4.350 0.002 0.000 0.286 116 T C -0.414 174.456 174.700 0.283 0.000 0.970 116 T CA 0.471 62.784 62.100 0.355 0.000 1.187 116 T CB -0.093 68.908 68.868 0.221 0.000 0.915 116 T HN 0.406 nan 8.240 nan 0.000 0.529 117 T N 7.259 122.027 114.554 0.357 0.000 2.841 117 T HA 0.443 4.794 4.350 0.002 0.000 0.285 117 T C -2.474 172.364 174.700 0.232 0.000 0.991 117 T CA -1.314 60.932 62.100 0.243 0.000 0.966 117 T CB 1.908 70.891 68.868 0.192 0.000 0.962 117 T HN 0.311 nan 8.240 nan 0.000 0.438 118 P HA 0.293 nan 4.420 nan 0.000 0.272 118 P C -2.740 174.541 177.300 -0.032 0.000 1.223 118 P CA -1.476 61.663 63.100 0.065 0.000 0.784 118 P CB 0.047 31.795 31.700 0.080 0.000 0.923 119 P HA 0.198 nan 4.420 nan 0.000 0.282 119 P C -0.643 176.588 177.300 -0.115 0.000 1.259 119 P CA -0.421 62.630 63.100 -0.082 0.000 0.826 119 P CB 0.861 32.434 31.700 -0.212 0.000 1.064 120 S N 0.178 115.793 115.700 -0.142 0.000 2.462 120 S HA 0.387 4.858 4.470 0.002 0.000 0.294 120 S C -0.136 174.136 174.600 -0.546 0.000 1.144 120 S CA -0.570 57.423 58.200 -0.344 0.000 1.088 120 S CB 0.692 63.693 63.200 -0.332 0.000 1.009 120 S HN 0.192 nan 8.310 nan 0.000 0.484 121 V N 4.706 124.284 119.914 -0.559 0.000 2.357 121 V HA 0.400 4.521 4.120 0.002 0.000 0.284 121 V C -1.344 174.481 176.094 -0.449 0.000 1.018 121 V CA -0.662 61.387 62.300 -0.419 0.000 0.841 121 V CB 0.311 31.992 31.823 -0.237 0.000 0.991 121 V HN 0.770 nan 8.190 nan 0.000 0.437 122 Y N 6.340 126.652 120.300 0.019 0.000 2.352 122 Y HA 0.546 5.097 4.550 0.002 0.000 0.339 122 Y C -2.095 173.831 175.900 0.042 0.000 0.992 122 Y CA -3.256 54.863 58.100 0.031 0.000 1.100 122 Y CB 1.681 40.164 38.460 0.038 0.000 1.192 122 Y HN 0.413 nan 8.280 nan 0.000 0.458 123 P HA 0.160 nan 4.420 nan 0.000 0.280 123 P C -1.007 176.383 177.300 0.150 0.000 1.244 123 P CA -0.300 62.894 63.100 0.156 0.000 0.784 123 P CB 1.561 33.344 31.700 0.138 0.000 0.913 124 L N 3.317 124.622 121.223 0.137 0.000 2.313 124 L HA 0.531 4.872 4.340 0.002 0.000 0.273 124 L C 0.448 177.339 176.870 0.036 0.000 1.028 124 L CA -0.607 54.288 54.840 0.092 0.000 0.871 124 L CB 0.205 42.324 42.059 0.100 0.000 1.242 124 L HN 0.432 nan 8.230 nan 0.000 0.434 125 A N 4.748 127.596 122.820 0.047 0.000 2.324 125 A HA 0.908 5.229 4.320 0.002 0.000 0.330 125 A C -2.416 175.198 177.584 0.050 0.000 1.165 125 A CA -1.439 50.619 52.037 0.034 0.000 0.813 125 A CB 0.457 19.550 19.000 0.156 0.000 1.197 125 A HN 0.486 nan 8.150 nan 0.000 0.484 126 P HA 0.226 nan 4.420 nan 0.000 0.264 126 P C 0.766 178.117 177.300 0.084 0.000 1.193 126 P CA 0.518 63.654 63.100 0.059 0.000 0.763 126 P CB 0.653 32.406 31.700 0.089 0.000 0.810 127 G N 2.041 110.874 108.800 0.055 0.000 2.590 127 G HA2 0.065 4.026 3.960 0.002 0.000 0.276 127 G HA3 0.065 4.026 3.960 0.002 0.000 0.276 127 G C 1.011 175.943 174.900 0.054 0.000 1.337 127 G CA 0.066 45.196 45.100 0.050 0.000 1.030 127 G HN 0.496 nan 8.290 nan 0.000 0.534 128 S N 0.354 116.079 115.700 0.041 0.000 2.433 128 S HA -0.204 4.267 4.470 0.002 0.000 0.283 128 S C 1.386 176.008 174.600 0.038 0.000 1.059 128 S CA 1.388 59.610 58.200 0.036 0.000 1.483 128 S CB -0.991 62.225 63.200 0.025 0.000 1.307 128 S HN 1.503 nan 8.310 nan 0.000 0.447 129 A N 0.730 123.568 122.820 0.031 0.000 2.274 129 A HA 0.723 5.044 4.320 0.002 0.000 0.309 129 A C -0.025 177.579 177.584 0.034 0.000 1.226 129 A CA -0.029 52.026 52.037 0.030 0.000 0.853 129 A CB 0.601 19.613 19.000 0.021 0.000 1.146 129 A HN 1.418 nan 8.150 nan 0.000 0.518 130 A N 3.372 126.216 122.820 0.040 0.000 3.044 130 A HA 0.501 4.822 4.320 0.002 0.000 0.289 130 A C -0.445 177.167 177.584 0.047 0.000 1.236 130 A CA -0.414 51.650 52.037 0.044 0.000 0.871 130 A CB -0.158 18.877 19.000 0.058 0.000 1.424 130 A HN 1.026 nan 8.150 nan 0.000 0.564 131 Q N 0.070 119.890 119.800 0.034 0.000 2.333 131 Q HA 0.727 5.068 4.340 0.002 0.000 0.266 131 Q C 0.365 176.381 176.000 0.026 0.000 1.053 131 Q CA -0.211 55.610 55.803 0.031 0.000 0.890 131 Q CB 0.895 29.647 28.738 0.023 0.000 1.337 131 Q HN 1.556 nan 8.270 nan 0.000 0.474 132 T N -1.423 113.145 114.554 0.024 0.000 4.096 132 T HA -0.195 4.156 4.350 0.002 0.000 0.343 132 T C -0.940 173.773 174.700 0.021 0.000 0.756 132 T CA 1.134 63.246 62.100 0.020 0.000 1.914 132 T CB -2.771 66.106 68.868 0.015 0.000 1.873 132 T HN 0.864 nan 8.240 nan 0.000 0.850 133 N N -0.293 118.424 118.700 0.028 0.000 2.479 133 N HA 0.457 5.198 4.740 0.002 0.000 0.261 133 N C 0.814 176.343 175.510 0.032 0.000 0.979 133 N CA -0.160 52.908 53.050 0.029 0.000 0.930 133 N CB 2.241 40.749 38.487 0.034 0.000 1.172 133 N HN 0.196 nan 8.380 nan 0.000 0.499 134 S N 2.331 118.045 115.700 0.023 0.000 2.382 134 S HA -0.018 4.453 4.470 0.002 0.000 0.228 134 S C 0.757 175.373 174.600 0.026 0.000 1.027 134 S CA 0.895 59.108 58.200 0.023 0.000 0.991 134 S CB 0.028 63.238 63.200 0.015 0.000 0.823 134 S HN 0.561 nan 8.310 nan 0.000 0.469 135 M N 1.312 120.924 119.600 0.021 0.000 2.528 135 M HA 0.527 5.008 4.480 0.002 0.000 0.321 135 M C -0.911 175.398 176.300 0.015 0.000 1.153 135 M CA -0.500 54.808 55.300 0.014 0.000 0.951 135 M CB 1.678 34.278 32.600 -0.002 0.000 1.705 135 M HN 0.012 nan 8.290 nan 0.000 0.451 136 V N 1.899 121.819 119.914 0.009 0.000 2.680 136 V HA 0.633 4.754 4.120 0.002 0.000 0.309 136 V C -0.678 175.351 176.094 -0.107 0.000 1.052 136 V CA -0.103 62.191 62.300 -0.009 0.000 0.908 136 V CB 2.320 34.194 31.823 0.085 0.000 1.001 136 V HN 0.947 nan 8.190 nan 0.000 0.431 137 T N 7.793 122.269 114.554 -0.131 0.000 2.779 137 T HA 0.707 5.058 4.350 0.002 0.000 0.280 137 T C -0.699 173.842 174.700 -0.264 0.000 0.987 137 T CA -0.130 61.860 62.100 -0.183 0.000 0.966 137 T CB 1.031 69.840 68.868 -0.097 0.000 0.933 137 T HN 0.445 nan 8.240 nan 0.000 0.442 138 L N 1.992 122.986 121.223 -0.383 0.000 2.286 138 L HA 0.985 5.326 4.340 0.002 0.000 0.265 138 L C 0.686 177.404 176.870 -0.254 0.000 1.012 138 L CA -0.504 54.101 54.840 -0.391 0.000 0.818 138 L CB 1.745 43.447 42.059 -0.594 0.000 1.337 138 L HN 0.812 nan 8.230 nan 0.000 0.438 139 G N -1.272 107.538 108.800 0.017 0.000 2.649 139 G HA2 0.605 4.566 3.960 0.002 0.000 0.290 139 G HA3 0.605 4.566 3.960 0.002 0.000 0.290 139 G C -2.169 172.988 174.900 0.429 0.000 1.426 139 G CA -0.429 44.837 45.100 0.276 0.000 0.794 139 G HN 0.617 nan 8.290 nan 0.000 0.483 140 c N 0.358 119.206 118.600 0.412 0.000 2.535 140 c HA 0.666 5.237 4.570 0.002 0.000 0.319 140 c C -0.192 174.004 174.090 0.176 0.000 1.171 140 c CA -0.611 55.839 56.329 0.201 0.000 1.394 140 c CB 0.835 43.334 42.510 -0.018 0.000 1.990 140 c HN 0.721 nan 8.230 nan 0.000 0.466 141 L N 4.427 125.750 121.223 0.167 0.000 2.272 141 L HA 0.657 4.998 4.340 0.002 0.000 0.289 141 L C -0.894 176.051 176.870 0.124 0.000 1.032 141 L CA -0.134 54.818 54.840 0.186 0.000 0.810 141 L CB 1.121 43.338 42.059 0.264 0.000 1.205 141 L HN 0.505 nan 8.230 nan 0.000 0.422 142 V N 5.773 125.757 119.914 0.116 0.000 2.347 142 V HA 0.439 4.560 4.120 0.002 0.000 0.280 142 V C -0.068 176.150 176.094 0.206 0.000 1.021 142 V CA -0.608 61.732 62.300 0.067 0.000 0.847 142 V CB 1.435 33.260 31.823 0.004 0.000 0.990 142 V HN 0.682 nan 8.190 nan 0.000 0.444 143 K N 2.854 123.351 120.400 0.162 0.000 2.435 143 K HA 0.649 4.970 4.320 0.002 0.000 0.251 143 K C 0.629 177.337 176.600 0.180 0.000 0.954 143 K CA 0.005 56.416 56.287 0.207 0.000 0.820 143 K CB 1.981 34.621 32.500 0.235 0.000 1.292 143 K HN 0.920 nan 8.250 nan 0.000 0.436 144 G N 2.374 111.244 108.800 0.118 0.000 2.198 144 G HA2 -0.273 3.688 3.960 0.002 0.000 0.257 144 G HA3 -0.273 3.688 3.960 0.002 0.000 0.257 144 G C -0.660 174.307 174.900 0.111 0.000 1.042 144 G CA 1.035 46.179 45.100 0.074 0.000 0.791 144 G HN 0.597 nan 8.290 nan 0.000 0.502 145 Y N -2.118 118.219 120.300 0.063 0.000 2.568 145 Y HA 0.883 5.435 4.550 0.002 0.000 0.327 145 Y C -0.331 175.758 175.900 0.316 0.000 1.163 145 Y CA -3.059 55.055 58.100 0.023 0.000 1.219 145 Y CB 1.357 39.621 38.460 -0.327 0.000 1.308 145 Y HN 0.477 nan 8.280 nan 0.000 0.503 146 F N 2.689 122.849 119.950 0.349 0.000 2.669 146 F HA 0.552 5.080 4.527 0.002 0.000 0.315 146 F C -3.053 173.024 175.800 0.461 0.000 1.109 146 F CA -1.975 56.266 58.000 0.401 0.000 1.028 146 F CB 2.131 41.259 39.000 0.215 0.000 1.287 146 F HN 0.479 nan 8.300 nan 0.000 0.452 147 P HA 0.262 nan 4.420 nan 0.000 0.306 147 P C -1.076 176.164 177.300 -0.100 0.000 1.309 147 P CA -0.250 62.352 63.100 -0.830 0.000 0.759 147 P CB 1.299 32.459 31.700 -0.900 0.000 1.314 148 E N 0.099 120.104 120.200 -0.326 0.000 2.374 148 E HA 0.271 4.622 4.350 0.002 0.000 0.260 148 E C -1.682 174.846 176.600 -0.119 0.000 1.101 148 E CA -1.184 55.107 56.400 -0.181 0.000 0.907 148 E CB 0.014 29.463 29.700 -0.418 0.000 1.014 148 E HN 0.475 nan 8.360 nan 0.000 0.427 149 P HA 0.342 nan 4.420 nan 0.000 0.319 149 P C -1.170 176.112 177.300 -0.031 0.000 1.291 149 P CA -0.547 62.536 63.100 -0.029 0.000 0.817 149 P CB 1.164 32.829 31.700 -0.058 0.000 1.349 150 V N -3.690 116.139 119.914 -0.141 0.000 2.914 150 V HA 0.868 4.989 4.120 0.002 0.000 0.314 150 V C -0.374 175.632 176.094 -0.146 0.000 1.084 150 V CA -0.683 61.481 62.300 -0.227 0.000 0.963 150 V CB 1.144 32.646 31.823 -0.535 0.000 1.025 150 V HN 0.826 nan 8.190 nan 0.000 0.432 151 T N 0.276 114.751 114.554 -0.131 0.000 2.863 151 T HA 0.792 5.143 4.350 0.002 0.000 0.285 151 T C -0.602 174.021 174.700 -0.127 0.000 1.009 151 T CA -0.464 61.575 62.100 -0.102 0.000 0.989 151 T CB 1.531 70.349 68.868 -0.084 0.000 1.004 151 T HN 1.990 nan 8.240 nan 0.000 0.455 152 V N 1.940 121.785 119.914 -0.115 0.000 2.638 152 V HA 0.901 5.022 4.120 0.002 0.000 0.306 152 V C -0.469 175.530 176.094 -0.158 0.000 1.052 152 V CA 0.006 62.200 62.300 -0.176 0.000 0.885 152 V CB 1.719 33.426 31.823 -0.193 0.000 0.999 152 V HN 1.470 nan 8.190 nan 0.000 0.424 153 T N 2.027 116.437 114.554 -0.240 0.000 2.907 153 T HA 0.774 5.125 4.350 0.002 0.000 0.290 153 T C -1.354 173.153 174.700 -0.321 0.000 1.066 153 T CA -0.646 61.370 62.100 -0.141 0.000 1.012 153 T CB 1.897 70.725 68.868 -0.068 0.000 1.184 153 T HN 0.798 nan 8.240 nan 0.000 0.522 154 W N 0.769 122.048 121.300 -0.035 0.000 2.683 154 W HA 0.549 5.210 4.660 0.002 0.000 0.329 154 W C -0.183 176.325 176.519 -0.018 0.000 1.037 154 W CA -0.410 56.918 57.345 -0.029 0.000 1.232 154 W CB 1.018 30.455 29.460 -0.038 0.000 1.390 154 W HN 0.831 nan 8.180 nan 0.000 0.465 155 N N 1.911 120.711 118.700 0.167 0.000 2.725 155 N HA -0.234 4.507 4.740 0.002 0.000 0.251 155 N C 0.158 175.703 175.510 0.059 0.000 1.031 155 N CA 1.605 54.720 53.050 0.108 0.000 0.720 155 N CB -1.688 36.876 38.487 0.129 0.000 0.930 155 N HN 0.503 nan 8.380 nan 0.000 0.543 156 S N -2.484 113.228 115.700 0.020 0.000 3.587 156 S HA -0.138 4.334 4.470 0.002 0.000 0.337 156 S C 1.386 175.994 174.600 0.013 0.000 1.119 156 S CA 1.766 59.966 58.200 0.001 0.000 0.976 156 S CB -1.513 61.687 63.200 -0.000 0.000 0.922 156 S HN 1.657 nan 8.310 nan 0.000 0.503 157 G N -0.382 108.438 108.800 0.034 0.000 2.199 157 G HA2 -0.356 3.605 3.960 0.002 0.000 0.254 157 G HA3 -0.356 3.605 3.960 0.002 0.000 0.254 157 G C 0.887 175.813 174.900 0.043 0.000 0.982 157 G CA 0.841 45.964 45.100 0.038 0.000 0.632 157 G HN 1.654 nan 8.290 nan 0.000 0.529 158 S N -0.537 115.192 115.700 0.049 0.000 2.515 158 S HA 0.298 4.769 4.470 0.002 0.000 0.231 158 S C 1.128 175.756 174.600 0.046 0.000 0.987 158 S CA 0.667 58.892 58.200 0.041 0.000 0.936 158 S CB 0.054 63.277 63.200 0.038 0.000 0.766 158 S HN 0.521 nan 8.310 nan 0.000 0.528 159 L N 3.259 124.526 121.223 0.073 0.000 2.397 159 L HA 0.305 4.646 4.340 0.002 0.000 0.263 159 L C 0.791 177.683 176.870 0.036 0.000 1.136 159 L CA -0.451 54.419 54.840 0.051 0.000 1.019 159 L CB 0.533 42.635 42.059 0.072 0.000 1.352 159 L HN 0.327 nan 8.230 nan 0.000 0.420 160 S N -1.249 114.456 115.700 0.009 0.000 2.671 160 S HA 0.137 4.608 4.470 0.002 0.000 0.220 160 S C 0.533 175.112 174.600 -0.036 0.000 0.951 160 S CA -0.251 57.945 58.200 -0.005 0.000 0.932 160 S CB -0.122 63.076 63.200 -0.004 0.000 0.777 160 S HN 0.549 nan 8.310 nan 0.000 0.508 161 S N -1.326 114.339 115.700 -0.059 0.000 2.570 161 S HA 0.706 5.177 4.470 0.002 0.000 0.270 161 S C 0.514 175.031 174.600 -0.138 0.000 1.149 161 S CA -0.191 57.954 58.200 -0.092 0.000 0.837 161 S CB 0.975 64.136 63.200 -0.065 0.000 1.124 161 S HN 1.313 nan 8.310 nan 0.000 0.465 162 G N -0.483 108.206 108.800 -0.185 0.000 2.148 162 G HA2 -0.146 3.815 3.960 0.002 0.000 0.254 162 G HA3 -0.146 3.815 3.960 0.002 0.000 0.254 162 G C 0.125 174.819 174.900 -0.344 0.000 0.981 162 G CA 0.310 45.275 45.100 -0.225 0.000 0.670 162 G HN 2.014 nan 8.290 nan 0.000 0.528 163 V N 0.236 119.912 119.914 -0.396 0.000 2.581 163 V HA 0.851 4.972 4.120 0.002 0.000 0.303 163 V C -0.471 175.307 176.094 -0.527 0.000 1.041 163 V CA -1.115 60.959 62.300 -0.377 0.000 0.907 163 V CB 1.607 33.326 31.823 -0.172 0.000 0.994 163 V HN 0.315 nan 8.190 nan 0.000 0.442 164 H N 3.576 122.563 119.070 -0.138 0.000 2.727 164 H HA 0.459 5.016 4.556 0.002 0.000 0.330 164 H C -0.812 174.286 175.328 -0.384 0.000 0.986 164 H CA -0.423 55.430 56.048 -0.325 0.000 1.251 164 H CB 1.958 31.482 29.762 -0.397 0.000 1.493 164 H HN 0.743 nan 8.280 nan 0.000 0.515 165 T N 5.103 119.490 114.554 -0.278 0.000 2.788 165 T HA 0.284 4.635 4.350 0.002 0.000 0.296 165 T C 0.219 174.767 174.700 -0.253 0.000 1.009 165 T CA -0.558 61.465 62.100 -0.130 0.000 0.949 165 T CB 0.028 68.895 68.868 -0.002 0.000 0.946 165 T HN 0.180 nan 8.240 nan 0.000 0.453 166 F N 3.365 123.385 119.950 0.117 0.000 2.418 166 F HA 0.373 4.901 4.527 0.002 0.000 0.341 166 F C -1.627 174.226 175.800 0.088 0.000 1.120 166 F CA -2.374 55.683 58.000 0.095 0.000 1.232 166 F CB -0.181 38.871 39.000 0.086 0.000 1.175 166 F HN 0.321 nan 8.300 nan 0.000 0.569 167 P HA 0.069 nan 4.420 nan 0.000 0.265 167 P C -0.799 176.618 177.300 0.195 0.000 1.187 167 P CA -0.014 63.189 63.100 0.171 0.000 0.766 167 P CB 0.380 32.169 31.700 0.149 0.000 0.820 168 A N 2.851 125.773 122.820 0.171 0.000 2.366 168 A HA 0.531 4.852 4.320 0.002 0.000 0.249 168 A C 0.045 177.761 177.584 0.220 0.000 1.084 168 A CA -0.118 52.044 52.037 0.208 0.000 0.794 168 A CB 0.141 19.250 19.000 0.183 0.000 1.034 168 A HN 0.462 nan 8.150 nan 0.000 0.491 169 V N -0.438 119.609 119.914 0.222 0.000 3.007 169 V HA 0.663 4.784 4.120 0.002 0.000 0.311 169 V C -0.435 175.717 176.094 0.097 0.000 1.120 169 V CA -0.976 61.422 62.300 0.164 0.000 0.980 169 V CB 1.359 33.237 31.823 0.092 0.000 1.033 169 V HN 0.786 nan 8.190 nan 0.000 0.429 170 L N 2.336 123.552 121.223 -0.011 0.000 2.371 170 L HA 0.530 4.871 4.340 0.002 0.000 0.272 170 L C 0.133 176.936 176.870 -0.112 0.000 1.124 170 L CA -0.044 54.683 54.840 -0.189 0.000 0.816 170 L CB 1.212 43.127 42.059 -0.240 0.000 1.129 170 L HN 0.778 nan 8.230 nan 0.000 0.448 171 Q N 2.333 122.052 119.800 -0.136 0.000 2.932 171 Q HA 0.210 4.551 4.340 0.002 0.000 0.248 171 Q C -0.772 175.167 176.000 -0.101 0.000 0.982 171 Q CA -0.288 55.466 55.803 -0.082 0.000 0.730 171 Q CB 1.503 30.212 28.738 -0.048 0.000 1.249 171 Q HN 0.719 nan 8.270 nan 0.000 0.476 172 S N 2.615 118.254 115.700 -0.103 0.000 3.727 172 S HA -0.155 4.316 4.470 0.002 0.000 0.444 172 S C 0.031 174.545 174.600 -0.143 0.000 0.867 172 S CA 0.939 59.078 58.200 -0.102 0.000 1.324 172 S CB -0.866 62.291 63.200 -0.073 0.000 0.890 172 S HN 0.974 nan 8.310 nan 0.000 0.599 173 D N -1.834 118.453 120.400 -0.190 0.000 2.554 173 D HA -0.214 4.427 4.640 0.002 0.000 0.178 173 D C 0.083 176.205 176.300 -0.297 0.000 1.054 173 D CA 2.085 55.933 54.000 -0.253 0.000 1.052 173 D CB -0.800 39.853 40.800 -0.245 0.000 1.112 173 D HN 0.662 nan 8.370 nan 0.000 0.448 174 L N 0.123 121.194 121.223 -0.253 0.000 2.334 174 L HA 0.480 4.821 4.340 0.002 0.000 0.273 174 L C 0.068 176.729 176.870 -0.349 0.000 1.013 174 L CA -1.025 53.685 54.840 -0.217 0.000 0.816 174 L CB 1.076 43.084 42.059 -0.086 0.000 1.278 174 L HN -0.170 nan 8.230 nan 0.000 0.431 175 Y N 0.327 120.427 120.300 -0.334 0.000 2.307 175 Y HA 0.490 5.041 4.550 0.002 0.000 0.324 175 Y C 0.400 175.997 175.900 -0.505 0.000 1.238 175 Y CA -0.271 57.496 58.100 -0.555 0.000 1.280 175 Y CB 1.699 39.551 38.460 -1.012 0.000 1.248 175 Y HN 0.418 nan 8.280 nan 0.000 0.508 176 T N 4.013 118.567 114.554 0.000 0.000 2.956 176 T HA 0.664 5.015 4.350 0.002 0.000 0.312 176 T C -1.529 173.306 174.700 0.224 0.000 1.151 176 T CA -0.761 61.429 62.100 0.150 0.000 1.024 176 T CB 1.393 70.326 68.868 0.107 0.000 1.140 176 T HN 0.507 nan 8.240 nan 0.000 0.473 177 L N -0.826 120.564 121.223 0.279 0.000 2.600 177 L HA 1.023 5.364 4.340 0.002 0.000 0.257 177 L C -0.922 176.090 176.870 0.236 0.000 1.048 177 L CA -0.701 54.294 54.840 0.258 0.000 0.869 177 L CB 1.679 43.906 42.059 0.281 0.000 1.482 177 L HN 0.539 nan 8.230 nan 0.000 0.408 178 S N -0.257 115.608 115.700 0.276 0.000 2.599 178 S HA 0.870 5.341 4.470 0.002 0.000 0.287 178 S C -1.248 173.593 174.600 0.402 0.000 1.105 178 S CA -0.544 57.826 58.200 0.284 0.000 0.899 178 S CB 1.830 65.163 63.200 0.222 0.000 1.100 178 S HN 0.930 nan 8.310 nan 0.000 0.482 179 S N 1.322 117.249 115.700 0.379 0.000 2.547 179 S HA 0.734 5.206 4.470 0.002 0.000 0.281 179 S C -0.900 173.989 174.600 0.481 0.000 1.118 179 S CA -0.548 57.911 58.200 0.432 0.000 0.947 179 S CB 1.032 64.492 63.200 0.433 0.000 1.053 179 S HN 0.813 nan 8.310 nan 0.000 0.482 180 S N 2.765 118.665 115.700 0.333 0.000 2.568 180 S HA 0.866 5.337 4.470 0.002 0.000 0.302 180 S C -0.900 173.550 174.600 -0.250 0.000 1.082 180 S CA -0.713 57.544 58.200 0.094 0.000 1.009 180 S CB 1.604 64.916 63.200 0.186 0.000 1.069 180 S HN 0.961 nan 8.310 nan 0.000 0.500 181 V N 1.501 121.043 119.914 -0.619 0.000 2.841 181 V HA 0.737 4.858 4.120 0.002 0.000 0.310 181 V C -1.092 174.712 176.094 -0.483 0.000 1.090 181 V CA -0.129 61.698 62.300 -0.789 0.000 0.930 181 V CB 2.354 33.240 31.823 -1.562 0.000 1.014 181 V HN 1.138 nan 8.190 nan 0.000 0.425 182 T N 5.834 120.199 114.554 -0.315 0.000 2.809 182 T HA 0.684 5.035 4.350 0.002 0.000 0.284 182 T C -0.618 173.984 174.700 -0.163 0.000 0.992 182 T CA -0.285 61.698 62.100 -0.195 0.000 0.957 182 T CB 1.299 70.110 68.868 -0.095 0.000 0.942 182 T HN 1.070 nan 8.240 nan 0.000 0.439 183 V N 1.688 121.525 119.914 -0.128 0.000 3.102 183 V HA 0.807 4.928 4.120 0.002 0.000 0.312 183 V C -3.070 173.018 176.094 -0.009 0.000 1.135 183 V CA -3.471 58.790 62.300 -0.064 0.000 1.022 183 V CB 1.616 33.411 31.823 -0.046 0.000 1.056 183 V HN 0.461 nan 8.190 nan 0.000 0.436 184 P HA 0.131 nan 4.420 nan 0.000 0.264 184 P C 0.871 178.213 177.300 0.069 0.000 1.193 184 P CA 0.478 63.597 63.100 0.032 0.000 0.763 184 P CB 0.666 32.383 31.700 0.029 0.000 0.810 185 S N 0.767 116.510 115.700 0.073 0.000 2.595 185 S HA -0.108 4.363 4.470 0.002 0.000 0.235 185 S C 1.393 176.051 174.600 0.096 0.000 0.974 185 S CA 0.951 59.219 58.200 0.113 0.000 0.942 185 S CB -0.941 62.316 63.200 0.094 0.000 0.766 185 S HN 0.514 nan 8.310 nan 0.000 0.536 186 S N -0.273 115.468 115.700 0.069 0.000 2.517 186 S HA 0.097 4.568 4.470 0.002 0.000 0.214 186 S C 1.464 176.095 174.600 0.052 0.000 0.991 186 S CA 0.254 58.480 58.200 0.043 0.000 0.906 186 S CB -0.530 62.687 63.200 0.028 0.000 0.789 186 S HN 0.392 nan 8.310 nan 0.000 0.513 187 T N 0.664 115.272 114.554 0.090 0.000 3.014 187 T HA 0.168 4.519 4.350 0.002 0.000 0.263 187 T C -0.397 174.414 174.700 0.184 0.000 1.078 187 T CA 0.537 62.704 62.100 0.111 0.000 1.135 187 T CB -0.104 68.827 68.868 0.106 0.000 0.895 187 T HN 0.682 nan 8.240 nan 0.000 0.480 188 W N 2.191 123.493 121.300 0.003 0.000 3.129 188 W HA 0.436 5.098 4.660 0.002 0.000 0.333 188 W C -2.537 173.987 176.519 0.009 0.000 1.141 188 W CA -1.988 55.363 57.345 0.010 0.000 1.224 188 W CB 1.650 31.115 29.460 0.007 0.000 1.393 188 W HN -0.269 nan 8.180 nan 0.000 0.499 189 P HA 0.014 nan 4.420 nan 0.000 0.261 189 P C 0.952 177.972 177.300 -0.468 0.000 1.352 189 P CA 0.648 62.985 63.100 -1.271 0.000 0.891 189 P CB 0.420 31.237 31.700 -1.471 0.000 1.383 190 S N -0.681 114.878 115.700 -0.236 0.000 2.402 190 S HA -0.042 4.429 4.470 0.002 0.000 0.229 190 S C 0.732 175.305 174.600 -0.045 0.000 1.021 190 S CA 0.443 58.575 58.200 -0.114 0.000 0.974 190 S CB -0.540 62.620 63.200 -0.067 0.000 0.800 190 S HN 0.236 nan 8.310 nan 0.000 0.484 191 E N 1.464 121.669 120.200 0.008 0.000 2.171 191 E HA 0.379 4.730 4.350 0.002 0.000 0.271 191 E C -0.985 175.703 176.600 0.147 0.000 0.916 191 E CA -0.551 55.890 56.400 0.068 0.000 0.774 191 E CB 1.643 31.393 29.700 0.083 0.000 1.128 191 E HN 0.102 nan 8.360 nan 0.000 0.403 192 T N 1.561 116.197 114.554 0.138 0.000 2.940 192 T HA 0.120 4.471 4.350 0.002 0.000 0.309 192 T C -0.130 174.725 174.700 0.259 0.000 1.056 192 T CA -0.069 62.152 62.100 0.201 0.000 1.137 192 T CB 0.421 69.368 68.868 0.132 0.000 0.976 192 T HN 0.102 nan 8.240 nan 0.000 0.547 193 V N 3.909 124.027 119.914 0.338 0.000 2.447 193 V HA 0.415 4.536 4.120 0.002 0.000 0.292 193 V C -0.022 176.253 176.094 0.301 0.000 1.021 193 V CA -0.730 61.747 62.300 0.295 0.000 0.850 193 V CB 1.979 33.909 31.823 0.179 0.000 1.005 193 V HN 1.013 nan 8.190 nan 0.000 0.426 194 T N 3.609 118.319 114.554 0.259 0.000 2.841 194 T HA 0.426 4.778 4.350 0.002 0.000 0.283 194 T C -0.224 174.437 174.700 -0.065 0.000 1.000 194 T CA -0.448 61.721 62.100 0.114 0.000 0.977 194 T CB 1.380 70.280 68.868 0.053 0.000 0.979 194 T HN 0.906 nan 8.240 nan 0.000 0.446 195 c N 2.762 121.108 118.600 -0.425 0.000 2.319 195 c HA 0.733 5.304 4.570 0.002 0.000 0.335 195 c C -0.152 173.623 174.090 -0.525 0.000 1.274 195 c CA -1.215 54.513 56.329 -1.001 0.000 1.806 195 c CB -1.081 40.480 42.510 -1.582 0.000 2.329 195 c HN 0.887 nan 8.230 nan 0.000 0.524 196 N N 2.148 120.575 118.700 -0.456 0.000 2.444 196 N HA 0.581 5.323 4.740 0.002 0.000 0.262 196 N C -0.965 174.384 175.510 -0.269 0.000 0.974 196 N CA -0.467 52.420 53.050 -0.270 0.000 0.933 196 N CB 1.766 40.145 38.487 -0.180 0.000 1.137 196 N HN 0.645 nan 8.380 nan 0.000 0.498 197 V N 1.105 120.883 119.914 -0.226 0.000 2.459 197 V HA 0.839 4.961 4.120 0.002 0.000 0.295 197 V C -0.154 175.849 176.094 -0.152 0.000 1.029 197 V CA -0.791 61.386 62.300 -0.205 0.000 0.874 197 V CB 1.273 32.965 31.823 -0.219 0.000 0.985 197 V HN 0.774 nan 8.190 nan 0.000 0.438 198 A N 2.973 125.712 122.820 -0.135 0.000 2.371 198 A HA 0.730 5.051 4.320 0.002 0.000 0.311 198 A C -0.798 176.753 177.584 -0.054 0.000 1.068 198 A CA -0.502 51.483 52.037 -0.087 0.000 0.744 198 A CB 1.124 20.075 19.000 -0.082 0.000 1.239 198 A HN 0.990 nan 8.150 nan 0.000 0.435 199 H N 3.991 122.968 119.070 -0.155 0.000 2.854 199 H HA 0.283 4.840 4.556 0.002 0.000 0.275 199 H C -2.372 172.898 175.328 -0.097 0.000 1.198 199 H CA -1.806 54.146 56.048 -0.160 0.000 1.489 199 H CB 1.706 31.369 29.762 -0.164 0.000 1.519 199 H HN 0.377 nan 8.280 nan 0.000 0.503 200 P HA -0.129 nan 4.420 nan 0.000 0.216 200 P C 1.448 178.588 177.300 -0.267 0.000 1.150 200 P CA 1.654 64.638 63.100 -0.194 0.000 0.837 200 P CB 0.231 31.841 31.700 -0.151 0.000 0.786 201 A N 0.018 122.552 122.820 -0.476 0.000 1.978 201 A HA -0.187 4.134 4.320 0.002 0.000 0.220 201 A C 2.106 179.540 177.584 -0.250 0.000 1.170 201 A CA 2.355 54.157 52.037 -0.391 0.000 0.636 201 A CB -1.339 17.369 19.000 -0.486 0.000 0.810 201 A HN 0.369 nan 8.150 nan 0.000 0.448 202 S N -2.492 113.051 115.700 -0.261 0.000 2.593 202 S HA 0.315 4.786 4.470 0.002 0.000 0.236 202 S C 0.486 175.087 174.600 0.002 0.000 0.991 202 S CA 0.722 58.921 58.200 -0.002 0.000 0.963 202 S CB -0.263 63.071 63.200 0.223 0.000 0.865 202 S HN 0.712 nan 8.310 nan 0.000 0.488 203 S N 1.119 116.788 115.700 -0.050 0.000 3.614 203 S HA -0.129 4.342 4.470 0.002 0.000 0.360 203 S C 0.063 174.658 174.600 -0.009 0.000 1.023 203 S CA 1.081 59.261 58.200 -0.032 0.000 1.114 203 S CB -2.171 61.015 63.200 -0.023 0.000 0.907 203 S HN 0.809 nan 8.310 nan 0.000 0.470 204 T N 1.630 116.190 114.554 0.010 0.000 2.855 204 T HA 0.599 4.950 4.350 0.002 0.000 0.281 204 T C -0.132 174.561 174.700 -0.012 0.000 1.007 204 T CA -0.643 61.465 62.100 0.013 0.000 1.009 204 T CB 1.768 70.663 68.868 0.045 0.000 0.983 204 T HN 0.178 nan 8.240 nan 0.000 0.455 205 K N 1.728 122.110 120.400 -0.031 0.000 2.443 205 K HA 0.701 5.022 4.320 0.002 0.000 0.252 205 K C -1.539 175.024 176.600 -0.062 0.000 0.933 205 K CA -0.711 55.544 56.287 -0.053 0.000 0.792 205 K CB 2.261 34.732 32.500 -0.049 0.000 1.185 205 K HN 0.304 nan 8.250 nan 0.000 0.425 206 V N 2.612 122.473 119.914 -0.088 0.000 2.577 206 V HA 0.323 4.444 4.120 0.002 0.000 0.303 206 V C -1.138 174.888 176.094 -0.113 0.000 1.042 206 V CA -0.962 61.282 62.300 -0.094 0.000 0.872 206 V CB 2.011 33.767 31.823 -0.112 0.000 0.998 206 V HN 0.718 nan 8.190 nan 0.000 0.423 207 D N 4.119 124.465 120.400 -0.090 0.000 2.308 207 D HA 0.467 5.108 4.640 0.002 0.000 0.242 207 D C -0.524 175.731 176.300 -0.076 0.000 1.059 207 D CA -0.556 53.386 54.000 -0.097 0.000 0.830 207 D CB 2.141 42.902 40.800 -0.064 0.000 1.161 207 D HN 0.247 nan 8.370 nan 0.000 0.494 208 K N 1.820 122.163 120.400 -0.095 0.000 2.394 208 K HA 0.251 4.572 4.320 0.002 0.000 0.260 208 K C -0.091 176.509 176.600 0.000 0.000 0.967 208 K CA -0.614 55.647 56.287 -0.043 0.000 0.855 208 K CB 2.548 35.017 32.500 -0.052 0.000 1.101 208 K HN 0.269 nan 8.250 nan 0.000 0.433 209 K N 4.332 124.763 120.400 0.052 0.000 2.258 209 K HA 0.225 4.546 4.320 0.002 0.000 0.284 209 K C -0.101 176.599 176.600 0.167 0.000 1.051 209 K CA -0.571 55.784 56.287 0.113 0.000 0.923 209 K CB 0.574 33.138 32.500 0.107 0.000 1.046 209 K HN 0.394 nan 8.250 nan 0.000 0.474 210 I N 6.445 127.156 120.570 0.236 0.000 2.379 210 I HA 0.067 4.238 4.170 0.002 0.000 0.290 210 I C 0.278 176.675 176.117 0.467 0.000 1.063 210 I CA -0.387 61.077 61.300 0.273 0.000 1.351 210 I CB 0.264 38.350 38.000 0.145 0.000 1.410 210 I HN 0.358 nan 8.210 nan 0.000 0.505 211 V N 5.393 125.529 119.914 0.371 0.000 2.815 211 V HA 0.660 4.782 4.120 0.002 0.000 0.314 211 V C -2.594 173.722 176.094 0.370 0.000 1.064 211 V CA -2.534 59.973 62.300 0.344 0.000 0.952 211 V CB 1.432 33.357 31.823 0.169 0.000 1.020 211 V HN 0.470 nan 8.190 nan 0.000 0.439 212 P HA 0.466 nan 4.420 nan 0.000 0.264 212 P C -0.100 177.291 177.300 0.151 0.000 1.193 212 P CA 0.207 63.433 63.100 0.210 0.000 0.763 212 P CB 0.426 32.104 31.700 -0.036 0.000 0.810 213 R N 1.483 122.079 120.500 0.161 0.000 4.480 213 R HA 0.180 4.521 4.340 0.002 0.000 0.249 213 R C -1.509 174.854 176.300 0.106 0.000 0.885 213 R CA -0.025 56.139 56.100 0.107 0.000 0.659 213 R CB -0.726 29.628 30.300 0.089 0.000 1.986 213 R HN 0.683 nan 8.270 nan 0.000 0.388 214 D N 0.000 120.448 120.400 0.080 0.000 6.856 214 D HA 0.000 4.641 4.640 0.002 0.000 0.175 214 D CA 0.000 54.039 54.000 0.064 0.000 0.868 214 D CB 0.000 40.833 40.800 0.054 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683