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 1u1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHNYVIIDAF ASVPLEGNPV AVFFDADDLP PAQMQRIARE MNLSESTFVL DATA SEQUENCE KPRNGGDALI RIFTPVNELP FAGHPLLGTA IALGAHTDNH RLYLETQMGT DATA SEQUENCE IAFELERQNG SVIAASMDQP IPTWTALGRD AELLKALGIS DSTFPIEIYH DATA SEQUENCE NGPRHVFVGL PSIDALSALH PDHRALSNFH DMAINCFAGA GRRWRSRMFS DATA SEQUENCE PAYGVVEDAA TGSAAGPLAI HLARHGQIEF GQPVEILQGV EIGRPSLMFA DATA SEQUENCE KAEGRAEQLT RVEVSGNGVT FGRGTIVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.205 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 H N 0.798 119.982 119.070 0.190 0.000 2.529 2 H HA 0.474 5.031 4.556 0.001 0.000 0.348 2 H C -0.704 174.829 175.328 0.341 0.000 1.079 2 H CA -0.654 55.557 56.048 0.272 0.000 1.198 2 H CB 1.209 31.170 29.762 0.332 0.000 1.521 2 H HN 0.402 nan 8.280 nan 0.000 0.514 3 N N 2.059 120.997 118.700 0.396 0.000 2.508 3 N HA 0.109 4.850 4.740 0.001 0.000 0.264 3 N C -0.754 175.044 175.510 0.480 0.000 1.216 3 N CA 0.007 53.282 53.050 0.375 0.000 0.943 3 N CB 0.739 39.381 38.487 0.258 0.000 1.113 3 N HN 0.650 nan 8.380 nan 0.000 0.447 4 Y N -2.555 117.792 120.300 0.078 0.000 2.588 4 Y HA 0.743 5.294 4.550 0.001 0.000 0.343 4 Y C -1.294 174.566 175.900 -0.066 0.000 1.065 4 Y CA -1.187 56.781 58.100 -0.220 0.000 1.038 4 Y CB 0.933 38.836 38.460 -0.927 0.000 1.297 4 Y HN 0.097 nan 8.280 nan 0.000 0.467 5 V N 3.657 123.519 119.914 -0.086 0.000 2.656 5 V HA 0.412 4.533 4.120 0.001 0.000 0.307 5 V C -0.404 175.642 176.094 -0.080 0.000 1.051 5 V CA -0.885 61.357 62.300 -0.096 0.000 0.893 5 V CB 1.857 33.748 31.823 0.113 0.000 0.999 5 V HN 0.703 nan 8.190 nan 0.000 0.426 6 I N 5.580 126.127 120.570 -0.039 0.000 2.297 6 I HA 0.373 4.544 4.170 0.001 0.000 0.291 6 I C -0.573 175.598 176.117 0.091 0.000 1.033 6 I CA -0.188 61.159 61.300 0.079 0.000 1.253 6 I CB 0.820 38.956 38.000 0.227 0.000 1.396 6 I HN 0.306 nan 8.210 nan 0.000 0.476 7 I N 5.205 125.802 120.570 0.046 0.000 2.377 7 I HA 0.239 4.410 4.170 0.001 0.000 0.293 7 I C -0.245 175.906 176.117 0.057 0.000 0.987 7 I CA -0.539 60.785 61.300 0.040 0.000 1.185 7 I CB 1.496 39.486 38.000 -0.016 0.000 1.341 7 I HN 0.452 nan 8.210 nan 0.000 0.455 8 D N 5.845 126.285 120.400 0.066 0.000 2.393 8 D HA 0.383 5.024 4.640 0.001 0.000 0.232 8 D C 0.299 176.628 176.300 0.048 0.000 1.192 8 D CA -0.019 54.013 54.000 0.054 0.000 0.882 8 D CB 1.457 42.283 40.800 0.043 0.000 1.038 8 D HN 0.565 nan 8.370 nan 0.000 0.499 9 A N 2.037 124.901 122.820 0.073 0.000 2.354 9 A HA 0.470 4.791 4.320 0.001 0.000 0.269 9 A C 0.056 177.695 177.584 0.092 0.000 1.109 9 A CA -0.365 51.662 52.037 -0.017 0.000 0.800 9 A CB -0.009 18.996 19.000 0.007 0.000 1.045 9 A HN 0.530 nan 8.150 nan 0.000 0.489 10 F N -1.376 118.617 119.950 0.072 0.000 3.058 10 F HA -0.104 4.424 4.527 0.001 0.000 0.295 10 F C 0.670 176.482 175.800 0.020 0.000 0.875 10 F CA 1.071 59.097 58.000 0.043 0.000 1.150 10 F CB -1.804 37.197 39.000 0.002 0.000 1.175 10 F HN 1.162 nan 8.300 nan 0.000 0.599 11 A N -0.511 122.399 122.820 0.150 0.000 2.587 11 A HA 0.825 5.145 4.320 0.001 0.000 0.293 11 A C 0.575 178.211 177.584 0.087 0.000 1.087 11 A CA 0.071 52.170 52.037 0.103 0.000 0.692 11 A CB 1.169 20.213 19.000 0.074 0.000 1.291 11 A HN 0.614 nan 8.150 nan 0.000 0.407 12 S N -0.748 114.998 115.700 0.076 0.000 2.540 12 S HA 0.428 4.899 4.470 0.001 0.000 0.222 12 S C 0.102 174.735 174.600 0.054 0.000 1.008 12 S CA 0.420 58.659 58.200 0.066 0.000 0.939 12 S CB 0.177 63.419 63.200 0.070 0.000 0.865 12 S HN 1.671 nan 8.310 nan 0.000 0.499 13 V N 2.494 122.441 119.914 0.054 0.000 2.841 13 V HA 0.601 4.721 4.120 0.001 0.000 0.310 13 V C -3.012 173.122 176.094 0.066 0.000 1.090 13 V CA -2.419 59.913 62.300 0.054 0.000 0.930 13 V CB 2.211 34.060 31.823 0.044 0.000 1.014 13 V HN 0.028 nan 8.190 nan 0.000 0.425 14 P HA 0.381 nan 4.420 nan 0.000 0.268 14 P C 0.444 177.793 177.300 0.082 0.000 1.208 14 P CA 0.455 63.640 63.100 0.142 0.000 0.777 14 P CB 0.283 32.143 31.700 0.266 0.000 0.875 15 L N -2.406 118.818 121.223 0.001 0.000 4.892 15 L HA -0.228 4.112 4.340 0.001 0.000 0.403 15 L C 0.566 177.407 176.870 -0.049 0.000 0.913 15 L CA 0.946 55.743 54.840 -0.073 0.000 1.653 15 L CB -1.495 40.550 42.059 -0.024 0.000 1.780 15 L HN 0.473 nan 8.230 nan 0.000 0.597 16 E N -0.104 120.086 120.200 -0.016 0.000 2.284 16 E HA 0.612 4.962 4.350 0.001 0.000 0.255 16 E C 0.917 177.515 176.600 -0.003 0.000 1.052 16 E CA -0.128 56.266 56.400 -0.010 0.000 0.904 16 E CB 1.131 30.836 29.700 0.009 0.000 1.217 16 E HN 0.144 nan 8.360 nan 0.000 0.438 17 G N 1.215 110.021 108.800 0.009 0.000 2.601 17 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 17 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 17 G C -0.420 174.475 174.900 -0.009 0.000 1.294 17 G CA -0.069 45.055 45.100 0.040 0.000 0.912 17 G HN 0.499 nan 8.290 nan 0.000 0.574 18 N N 1.233 119.938 118.700 0.010 0.000 2.442 18 N HA 0.632 5.372 4.740 0.001 0.000 0.274 18 N C -2.738 172.793 175.510 0.036 0.000 1.002 18 N CA -1.702 51.287 53.050 -0.102 0.000 0.910 18 N CB 2.063 40.311 38.487 -0.398 0.000 1.244 18 N HN 0.290 nan 8.380 nan 0.000 0.492 19 P HA 0.101 nan 4.420 nan 0.000 0.271 19 P C -0.965 176.481 177.300 0.242 0.000 1.216 19 P CA -0.280 62.873 63.100 0.088 0.000 0.776 19 P CB 1.105 32.803 31.700 -0.004 0.000 0.881 20 V N 2.046 122.040 119.914 0.134 0.000 2.760 20 V HA 0.726 4.846 4.120 0.001 0.000 0.309 20 V C -1.082 174.995 176.094 -0.029 0.000 1.077 20 V CA -0.995 61.320 62.300 0.025 0.000 0.910 20 V CB 1.812 33.517 31.823 -0.197 0.000 1.008 20 V HN 0.624 nan 8.190 nan 0.000 0.424 21 A N 6.148 128.939 122.820 -0.048 0.000 2.269 21 A HA 0.727 5.047 4.320 0.001 0.000 0.302 21 A C -0.621 176.751 177.584 -0.353 0.000 1.266 21 A CA -0.362 51.591 52.037 -0.140 0.000 0.894 21 A CB 0.799 19.742 19.000 -0.095 0.000 1.147 21 A HN 1.085 nan 8.150 nan 0.000 0.537 22 V N 3.818 123.461 119.914 -0.451 0.000 2.328 22 V HA 0.343 4.464 4.120 0.001 0.000 0.278 22 V C -0.830 174.753 176.094 -0.851 0.000 1.021 22 V CA -0.162 61.791 62.300 -0.580 0.000 0.838 22 V CB 0.332 31.863 31.823 -0.486 0.000 0.999 22 V HN 0.698 nan 8.190 nan 0.000 0.447 23 F N 4.766 124.333 119.950 -0.638 0.000 2.410 23 F HA 0.625 5.153 4.527 0.000 0.000 0.349 23 F C 0.092 175.641 175.800 -0.418 0.000 1.117 23 F CA -0.408 57.340 58.000 -0.420 0.000 1.104 23 F CB 1.007 39.760 39.000 -0.411 0.000 1.122 23 F HN 0.301 nan 8.300 nan 0.000 0.483 24 F N 1.566 121.657 119.950 0.235 0.000 2.378 24 F HA 0.276 4.804 4.527 0.001 0.000 0.325 24 F C 0.582 176.566 175.800 0.306 0.000 1.097 24 F CA -1.040 57.082 58.000 0.203 0.000 1.079 24 F CB 0.569 39.669 39.000 0.166 0.000 1.240 24 F HN 0.514 nan 8.300 nan 0.000 0.519 25 D N 0.439 121.093 120.400 0.424 0.000 2.699 25 D HA -0.189 4.451 4.640 0.001 0.000 0.239 25 D C 0.425 176.966 176.300 0.402 0.000 1.136 25 D CA 0.781 54.985 54.000 0.341 0.000 0.668 25 D CB -1.096 39.870 40.800 0.278 0.000 1.060 25 D HN 0.629 nan 8.370 nan 0.000 0.429 26 A N -0.361 122.647 122.820 0.314 0.000 2.379 26 A HA 0.165 4.485 4.320 0.001 0.000 0.236 26 A C 1.449 179.120 177.584 0.145 0.000 1.272 26 A CA 0.096 52.268 52.037 0.225 0.000 0.886 26 A CB 0.155 19.305 19.000 0.251 0.000 0.962 26 A HN 0.140 nan 8.150 nan 0.000 0.504 27 D N 0.932 121.428 120.400 0.160 0.000 2.310 27 D HA -0.142 4.499 4.640 0.001 0.000 0.212 27 D C 1.340 177.688 176.300 0.080 0.000 0.965 27 D CA 1.253 55.315 54.000 0.103 0.000 0.879 27 D CB 0.128 40.987 40.800 0.099 0.000 0.921 27 D HN 0.677 nan 8.370 nan 0.000 0.510 28 D N 0.369 120.839 120.400 0.116 0.000 2.348 28 D HA -0.081 4.559 4.640 0.001 0.000 0.211 28 D C 0.447 176.766 176.300 0.032 0.000 0.998 28 D CA 0.087 54.141 54.000 0.090 0.000 0.873 28 D CB 0.056 40.939 40.800 0.138 0.000 0.925 28 D HN 0.232 nan 8.370 nan 0.000 0.524 29 L N 1.866 123.071 121.223 -0.030 0.000 2.276 29 L HA 0.335 4.676 4.340 0.001 0.000 0.286 29 L C -2.168 174.603 176.870 -0.165 0.000 1.061 29 L CA -1.941 52.811 54.840 -0.148 0.000 0.807 29 L CB 1.159 43.025 42.059 -0.322 0.000 1.177 29 L HN -0.233 nan 8.230 nan 0.000 0.429 30 P HA 0.134 nan 4.420 nan 0.000 0.272 30 P C -2.092 175.076 177.300 -0.220 0.000 1.223 30 P CA -1.363 61.654 63.100 -0.139 0.000 0.784 30 P CB 0.064 31.702 31.700 -0.104 0.000 0.923 31 P HA -0.180 nan 4.420 nan 0.000 0.218 31 P C 1.113 178.259 177.300 -0.257 0.000 1.148 31 P CA 1.599 64.600 63.100 -0.165 0.000 0.822 31 P CB -0.383 31.338 31.700 0.035 0.000 0.784 32 A N -0.260 122.457 122.820 -0.171 0.000 1.969 32 A HA -0.215 4.105 4.320 0.001 0.000 0.218 32 A C 2.426 179.856 177.584 -0.257 0.000 1.169 32 A CA 1.733 53.669 52.037 -0.168 0.000 0.635 32 A CB -1.226 17.715 19.000 -0.100 0.000 0.810 32 A HN 0.132 nan 8.150 nan 0.000 0.445 33 Q N -0.620 119.002 119.800 -0.297 0.000 2.123 33 Q HA 0.001 4.342 4.340 0.001 0.000 0.199 33 Q C 1.995 177.663 176.000 -0.553 0.000 0.966 33 Q CA 1.608 57.206 55.803 -0.341 0.000 0.845 33 Q CB -0.379 28.189 28.738 -0.283 0.000 0.907 33 Q HN 0.696 nan 8.270 nan 0.000 0.439 34 M N -0.457 118.635 119.600 -0.846 0.000 2.108 34 M HA -0.253 4.227 4.480 0.001 0.000 0.261 34 M C 2.167 177.715 176.300 -1.253 0.000 1.066 34 M CA 1.901 56.294 55.300 -1.512 0.000 1.107 34 M CB -0.272 31.099 32.600 -2.048 0.000 1.356 34 M HN 0.204 nan 8.290 nan 0.000 0.406 35 Q N 0.772 119.936 119.800 -1.061 0.000 2.084 35 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 35 Q C 1.849 177.682 176.000 -0.278 0.000 0.978 35 Q CA 1.860 57.325 55.803 -0.563 0.000 0.844 35 Q CB -0.102 28.507 28.738 -0.215 0.000 0.898 35 Q HN 0.378 nan 8.270 nan 0.000 0.426 36 R N -0.469 119.869 120.500 -0.270 0.000 2.092 36 R HA -0.030 4.311 4.340 0.001 0.000 0.231 36 R C 2.360 178.565 176.300 -0.158 0.000 1.119 36 R CA 1.476 57.477 56.100 -0.165 0.000 0.970 36 R CB -0.361 29.849 30.300 -0.151 0.000 0.864 36 R HN 0.344 nan 8.270 nan 0.000 0.440 37 I N 0.565 120.992 120.570 -0.239 0.000 2.226 37 I HA -0.265 3.906 4.170 0.001 0.000 0.245 37 I C 2.590 178.655 176.117 -0.088 0.000 1.100 37 I CA 1.229 62.402 61.300 -0.213 0.000 1.374 37 I CB -0.391 37.394 38.000 -0.359 0.000 1.057 37 I HN 0.191 nan 8.210 nan 0.000 0.413 38 A N 0.790 123.591 122.820 -0.032 0.000 1.908 38 A HA -0.273 4.047 4.320 0.001 0.000 0.218 38 A C 2.330 179.949 177.584 0.059 0.000 1.181 38 A CA 2.042 54.128 52.037 0.082 0.000 0.627 38 A CB -0.534 18.570 19.000 0.173 0.000 0.818 38 A HN 0.304 nan 8.150 nan 0.000 0.445 39 R N 0.365 120.877 120.500 0.021 0.000 2.075 39 R HA -0.137 4.203 4.340 0.001 0.000 0.232 39 R C 1.944 178.258 176.300 0.023 0.000 1.126 39 R CA 2.045 58.163 56.100 0.031 0.000 0.963 39 R CB -0.676 29.634 30.300 0.017 0.000 0.858 39 R HN 0.556 nan 8.270 nan 0.000 0.435 40 E N -0.223 119.976 120.200 -0.002 0.000 2.070 40 E HA -0.191 4.160 4.350 0.001 0.000 0.197 40 E C 1.626 178.243 176.600 0.027 0.000 1.004 40 E CA 2.007 58.408 56.400 0.003 0.000 0.805 40 E CB -0.121 29.563 29.700 -0.027 0.000 0.744 40 E HN 0.266 nan 8.360 nan 0.000 0.451 41 M N -0.099 119.525 119.600 0.041 0.000 2.229 41 M HA 0.003 4.484 4.480 0.001 0.000 0.264 41 M C 1.158 177.500 176.300 0.070 0.000 1.063 41 M CA 1.160 56.501 55.300 0.068 0.000 1.114 41 M CB -1.211 31.452 32.600 0.104 0.000 1.387 41 M HN 0.202 nan 8.290 nan 0.000 0.420 42 N N 0.242 118.983 118.700 0.067 0.000 2.753 42 N HA -0.151 4.590 4.740 0.001 0.000 0.251 42 N C -0.714 174.836 175.510 0.066 0.000 1.097 42 N CA 0.381 53.470 53.050 0.064 0.000 0.786 42 N CB -1.299 37.219 38.487 0.051 0.000 1.137 42 N HN 0.335 nan 8.380 nan 0.000 0.566 43 L N -0.669 120.602 121.223 0.081 0.000 2.468 43 L HA 0.237 4.577 4.340 0.001 0.000 0.254 43 L C 1.845 178.778 176.870 0.106 0.000 1.171 43 L CA -0.363 54.529 54.840 0.086 0.000 0.809 43 L CB 0.436 42.555 42.059 0.100 0.000 1.155 43 L HN -0.038 nan 8.230 nan 0.000 0.473 44 S N -0.484 115.286 115.700 0.116 0.000 2.383 44 S HA -0.113 4.358 4.470 0.001 0.000 0.229 44 S C 0.106 174.814 174.600 0.180 0.000 1.030 44 S CA 1.363 59.647 58.200 0.139 0.000 1.002 44 S CB -0.102 63.167 63.200 0.116 0.000 0.829 44 S HN 0.569 nan 8.310 nan 0.000 0.467 45 E N -0.855 119.466 120.200 0.202 0.000 2.390 45 E HA 0.571 4.921 4.350 0.001 0.000 0.277 45 E C -1.363 175.287 176.600 0.082 0.000 0.939 45 E CA -0.315 56.158 56.400 0.121 0.000 0.769 45 E CB 2.168 31.886 29.700 0.029 0.000 1.251 45 E HN -0.073 nan 8.360 nan 0.000 0.450 46 S N 0.348 116.115 115.700 0.112 0.000 2.532 46 S HA 0.786 5.256 4.470 0.001 0.000 0.301 46 S C -0.755 173.832 174.600 -0.021 0.000 1.083 46 S CA -0.870 57.356 58.200 0.043 0.000 1.025 46 S CB 1.502 64.779 63.200 0.129 0.000 1.056 46 S HN 0.570 nan 8.310 nan 0.000 0.494 47 T N -0.510 113.888 114.554 -0.259 0.000 2.930 47 T HA 0.823 5.174 4.350 0.001 0.000 0.290 47 T C -1.187 173.126 174.700 -0.645 0.000 1.052 47 T CA -0.662 61.294 62.100 -0.240 0.000 1.017 47 T CB 0.695 69.455 68.868 -0.180 0.000 1.137 47 T HN 0.316 nan 8.240 nan 0.000 0.511 48 F N 0.400 120.392 119.950 0.070 0.000 2.536 48 F HA 0.545 5.072 4.527 0.001 0.000 0.322 48 F C -0.442 175.360 175.800 0.004 0.000 1.144 48 F CA -1.146 56.879 58.000 0.042 0.000 0.924 48 F CB 2.270 41.293 39.000 0.039 0.000 1.181 48 F HN 0.398 nan 8.300 nan 0.000 0.438 49 V N 5.416 125.369 119.914 0.065 0.000 2.385 49 V HA 0.441 4.562 4.120 0.001 0.000 0.269 49 V C 0.002 176.171 176.094 0.126 0.000 1.043 49 V CA -0.445 61.882 62.300 0.045 0.000 0.906 49 V CB 0.936 32.743 31.823 -0.027 0.000 0.995 49 V HN 0.572 nan 8.190 nan 0.000 0.467 50 L N 3.951 125.241 121.223 0.113 0.000 2.323 50 L HA 0.599 4.940 4.340 0.001 0.000 0.265 50 L C 0.182 177.108 176.870 0.092 0.000 1.012 50 L CA -1.162 53.745 54.840 0.112 0.000 0.820 50 L CB 1.927 44.048 42.059 0.104 0.000 1.334 50 L HN 0.454 nan 8.230 nan 0.000 0.427 51 K N 1.957 122.409 120.400 0.087 0.000 2.436 51 K HA 0.134 4.454 4.320 0.001 0.000 0.275 51 K C -2.281 174.358 176.600 0.066 0.000 0.999 51 K CA -1.201 55.130 56.287 0.074 0.000 0.980 51 K CB 0.027 32.567 32.500 0.067 0.000 0.919 51 K HN 0.289 nan 8.250 nan 0.000 0.484 52 P HA 0.090 nan 4.420 nan 0.000 0.274 52 P C -0.599 176.729 177.300 0.047 0.000 1.231 52 P CA -0.142 62.992 63.100 0.057 0.000 0.790 52 P CB 0.868 32.603 31.700 0.059 0.000 0.951 53 R N 1.054 121.581 120.500 0.044 0.000 2.487 53 R HA 0.240 4.580 4.340 0.001 0.000 0.272 53 R C 0.357 176.674 176.300 0.028 0.000 0.928 53 R CA 0.003 56.124 56.100 0.035 0.000 1.077 53 R CB 0.455 30.777 30.300 0.036 0.000 1.265 53 R HN 0.444 nan 8.270 nan 0.000 0.537 54 N N -0.105 118.613 118.700 0.029 0.000 2.471 54 N HA 0.088 4.829 4.740 0.001 0.000 0.270 54 N C 0.147 175.664 175.510 0.011 0.000 1.490 54 N CA 0.651 53.713 53.050 0.020 0.000 0.850 54 N CB 1.946 40.446 38.487 0.023 0.000 1.411 54 N HN 0.317 nan 8.380 nan 0.000 0.488 55 G N -0.039 108.769 108.800 0.013 0.000 2.176 55 G HA2 -0.245 3.716 3.960 0.001 0.000 0.253 55 G HA3 -0.245 3.716 3.960 0.001 0.000 0.253 55 G C 0.586 175.491 174.900 0.008 0.000 0.979 55 G CA 0.080 45.178 45.100 -0.002 0.000 0.641 55 G HN 0.547 nan 8.290 nan 0.000 0.530 56 G N -0.671 108.158 108.800 0.048 0.000 2.553 56 G HA2 0.445 4.406 3.960 0.001 0.000 0.278 56 G HA3 0.445 4.406 3.960 0.001 0.000 0.278 56 G C 0.600 175.565 174.900 0.108 0.000 1.349 56 G CA 0.590 45.754 45.100 0.107 0.000 1.037 56 G HN 0.090 nan 8.290 nan 0.000 0.508 57 D N -0.303 120.181 120.400 0.140 0.000 2.249 57 D HA 0.286 4.926 4.640 0.001 0.000 0.205 57 D C 1.035 177.379 176.300 0.072 0.000 0.962 57 D CA 1.366 55.426 54.000 0.101 0.000 0.860 57 D CB 0.510 41.370 40.800 0.100 0.000 0.955 57 D HN 0.495 nan 8.370 nan 0.000 0.505 58 A N 0.100 122.964 122.820 0.074 0.000 2.608 58 A HA 0.499 4.820 4.320 0.001 0.000 0.292 58 A C -2.008 175.618 177.584 0.071 0.000 1.066 58 A CA -0.687 51.387 52.037 0.062 0.000 0.676 58 A CB 1.262 20.285 19.000 0.038 0.000 1.277 58 A HN 0.042 nan 8.150 nan 0.000 0.413 59 L N 2.013 123.278 121.223 0.071 0.000 2.296 59 L HA 0.750 5.091 4.340 0.001 0.000 0.286 59 L C -1.238 175.678 176.870 0.077 0.000 1.023 59 L CA -0.449 54.436 54.840 0.076 0.000 0.812 59 L CB 1.006 43.109 42.059 0.073 0.000 1.223 59 L HN 0.509 nan 8.230 nan 0.000 0.421 60 I N 5.371 125.985 120.570 0.074 0.000 2.406 60 I HA 0.469 4.640 4.170 0.001 0.000 0.290 60 I C 0.106 176.276 176.117 0.089 0.000 0.999 60 I CA -0.426 60.915 61.300 0.069 0.000 1.124 60 I CB 1.398 39.413 38.000 0.026 0.000 1.289 60 I HN 0.641 nan 8.210 nan 0.000 0.441 61 R N 6.098 126.695 120.500 0.161 0.000 2.474 61 R HA 0.764 5.104 4.340 0.001 0.000 0.295 61 R C -0.788 175.644 176.300 0.220 0.000 0.980 61 R CA -0.719 55.477 56.100 0.159 0.000 0.934 61 R CB 2.180 32.634 30.300 0.258 0.000 1.101 61 R HN 0.490 nan 8.270 nan 0.000 0.469 62 I N 3.236 123.770 120.570 -0.059 0.000 2.447 62 I HA 0.368 4.539 4.170 0.001 0.000 0.287 62 I C -1.016 174.951 176.117 -0.249 0.000 1.023 62 I CA -0.491 60.781 61.300 -0.046 0.000 1.083 62 I CB 1.277 39.204 38.000 -0.122 0.000 1.245 62 I HN 0.399 nan 8.210 nan 0.000 0.434 63 F N 3.285 123.298 119.950 0.105 0.000 2.539 63 F HA 0.398 4.926 4.527 0.001 0.000 0.318 63 F C 0.834 176.679 175.800 0.075 0.000 1.135 63 F CA -0.744 57.312 58.000 0.094 0.000 0.915 63 F CB 2.266 41.351 39.000 0.142 0.000 1.176 63 F HN 0.439 nan 8.300 nan 0.000 0.440 64 T N -0.278 114.396 114.554 0.200 0.000 2.698 64 T HA 0.230 4.581 4.350 0.001 0.000 0.295 64 T C -1.991 172.828 174.700 0.198 0.000 1.007 64 T CA -1.481 60.723 62.100 0.172 0.000 0.980 64 T CB 0.991 69.947 68.868 0.147 0.000 1.036 64 T HN 0.293 nan 8.240 nan 0.000 0.526 65 P HA 0.032 nan 4.420 nan 0.000 0.225 65 P C 1.238 178.614 177.300 0.127 0.000 1.148 65 P CA 0.728 63.904 63.100 0.127 0.000 0.779 65 P CB -0.140 31.622 31.700 0.103 0.000 0.780 66 V N -5.485 114.521 119.914 0.153 0.000 3.562 66 V HA 0.325 4.445 4.120 0.001 0.000 0.270 66 V C 0.190 176.383 176.094 0.164 0.000 1.418 66 V CA -0.025 62.362 62.300 0.145 0.000 1.033 66 V CB -0.362 31.546 31.823 0.141 0.000 0.820 66 V HN 0.107 nan 8.190 nan 0.000 0.441 67 N N -0.227 118.588 118.700 0.192 0.000 2.823 67 N HA 0.275 5.016 4.740 0.001 0.000 0.251 67 N C -1.362 174.219 175.510 0.118 0.000 1.392 67 N CA -0.425 52.726 53.050 0.168 0.000 0.864 67 N CB 2.426 41.014 38.487 0.167 0.000 1.481 67 N HN 0.298 nan 8.380 nan 0.000 0.508 68 E N 0.714 120.903 120.200 -0.018 0.000 2.331 68 E HA 0.405 4.755 4.350 0.001 0.000 0.272 68 E C -0.770 175.685 176.600 -0.241 0.000 1.036 68 E CA -0.518 55.656 56.400 -0.376 0.000 0.864 68 E CB 0.898 30.251 29.700 -0.579 0.000 1.035 68 E HN 0.411 nan 8.360 nan 0.000 0.408 69 L N 5.770 126.819 121.223 -0.290 0.000 2.334 69 L HA 0.380 4.720 4.340 0.001 0.000 0.273 69 L C -1.673 175.109 176.870 -0.147 0.000 1.013 69 L CA -1.957 52.762 54.840 -0.202 0.000 0.816 69 L CB 1.964 43.874 42.059 -0.249 0.000 1.278 69 L HN 0.570 nan 8.230 nan 0.000 0.431 70 P HA 0.011 nan 4.420 nan 0.000 0.240 70 P C -0.368 177.008 177.300 0.127 0.000 1.190 70 P CA 0.711 63.825 63.100 0.023 0.000 0.781 70 P CB 0.377 32.113 31.700 0.061 0.000 0.931 71 F N -0.049 119.864 119.950 -0.061 0.000 2.688 71 F HA 0.593 5.121 4.527 0.001 0.000 0.308 71 F C -2.141 173.643 175.800 -0.027 0.000 1.117 71 F CA -0.930 57.054 58.000 -0.026 0.000 0.976 71 F CB 1.342 40.332 39.000 -0.016 0.000 1.291 71 F HN -0.054 nan 8.300 nan 0.000 0.439 72 A N 2.445 124.667 122.820 -0.997 0.000 2.594 72 A HA 0.601 4.921 4.320 0.001 0.000 0.296 72 A C -0.190 176.931 177.584 -0.772 0.000 1.061 72 A CA -0.171 51.447 52.037 -0.698 0.000 0.689 72 A CB 1.013 19.825 19.000 -0.313 0.000 1.280 72 A HN 1.472 nan 8.150 nan 0.000 0.406 73 G N 0.116 108.684 108.800 -0.386 0.000 2.439 73 G HA2 0.005 3.966 3.960 0.001 0.000 0.212 73 G HA3 0.005 3.966 3.960 0.001 0.000 0.212 73 G C 1.355 176.314 174.900 0.098 0.000 1.199 73 G CA 1.255 46.298 45.100 -0.096 0.000 0.807 73 G HN 1.135 nan 8.290 nan 0.000 0.537 74 H N 2.061 121.223 119.070 0.153 0.000 2.353 74 H HA 0.007 4.564 4.556 0.001 0.000 0.300 74 H C -0.476 174.827 175.328 -0.041 0.000 1.090 74 H CA 1.485 57.613 56.048 0.133 0.000 1.327 74 H CB -1.271 28.648 29.762 0.262 0.000 1.383 74 H HN 0.257 nan 8.280 nan 0.000 0.508 75 P HA -0.102 nan 4.420 nan 0.000 0.217 75 P C 2.109 179.222 177.300 -0.312 0.000 1.150 75 P CA 0.740 63.500 63.100 -0.568 0.000 0.832 75 P CB -0.113 31.333 31.700 -0.423 0.000 0.787 76 L N -1.098 120.001 121.223 -0.207 0.000 2.156 76 L HA -0.043 4.298 4.340 0.001 0.000 0.208 76 L C 2.196 178.996 176.870 -0.117 0.000 1.095 76 L CA 1.333 56.118 54.840 -0.092 0.000 0.770 76 L CB -1.158 40.957 42.059 0.094 0.000 0.914 76 L HN -0.095 nan 8.230 nan 0.000 0.439 77 L N -1.106 120.090 121.223 -0.046 0.000 2.017 77 L HA -0.147 4.193 4.340 0.001 0.000 0.208 77 L C 2.233 178.967 176.870 -0.226 0.000 1.073 77 L CA 1.939 56.722 54.840 -0.094 0.000 0.745 77 L CB -1.021 40.870 42.059 -0.279 0.000 0.894 77 L HN 0.436 nan 8.230 nan 0.000 0.432 78 G N -1.491 107.170 108.800 -0.231 0.000 2.408 78 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 78 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 78 G C 1.443 176.222 174.900 -0.202 0.000 1.150 78 G CA 1.070 46.055 45.100 -0.193 0.000 0.776 78 G HN 0.375 nan 8.290 nan 0.000 0.542 79 T N 1.683 116.088 114.554 -0.249 0.000 2.708 79 T HA -0.000 4.351 4.350 0.001 0.000 0.266 79 T C 2.829 177.361 174.700 -0.280 0.000 1.037 79 T CA 1.501 63.449 62.100 -0.254 0.000 1.146 79 T CB -0.364 68.351 68.868 -0.256 0.000 0.865 79 T HN 0.361 nan 8.240 nan 0.000 0.435 80 A N 1.059 123.610 122.820 -0.448 0.000 1.902 80 A HA -0.023 4.298 4.320 0.001 0.000 0.217 80 A C 2.290 179.706 177.584 -0.281 0.000 1.181 80 A CA 1.207 52.920 52.037 -0.540 0.000 0.623 80 A CB -0.783 17.518 19.000 -1.164 0.000 0.818 80 A HN 0.526 nan 8.150 nan 0.000 0.443 81 I N -0.392 120.054 120.570 -0.207 0.000 2.226 81 I HA -0.276 3.895 4.170 0.001 0.000 0.245 81 I C 2.972 179.060 176.117 -0.048 0.000 1.100 81 I CA 1.061 62.299 61.300 -0.103 0.000 1.374 81 I CB -0.324 37.625 38.000 -0.085 0.000 1.057 81 I HN 0.369 nan 8.210 nan 0.000 0.413 82 A N 0.490 123.290 122.820 -0.034 0.000 1.873 82 A HA -0.185 4.136 4.320 0.001 0.000 0.215 82 A C 2.162 179.812 177.584 0.111 0.000 1.186 82 A CA 1.366 53.449 52.037 0.077 0.000 0.616 82 A CB -0.745 18.343 19.000 0.146 0.000 0.823 82 A HN 0.379 nan 8.150 nan 0.000 0.442 83 L N 0.155 121.386 121.223 0.013 0.000 2.552 83 L HA 0.180 4.520 4.340 0.001 0.000 0.227 83 L C 2.048 178.891 176.870 -0.044 0.000 1.146 83 L CA 1.287 56.055 54.840 -0.120 0.000 0.858 83 L CB -0.577 41.397 42.059 -0.142 0.000 0.969 83 L HN 0.266 nan 8.230 nan 0.000 0.451 84 G N -1.009 107.781 108.800 -0.018 0.000 2.484 84 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 84 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 84 G C 1.529 176.461 174.900 0.054 0.000 1.130 84 G CA 0.490 45.593 45.100 0.006 0.000 0.784 84 G HN 0.527 nan 8.290 nan 0.000 0.543 85 A N -0.005 122.872 122.820 0.096 0.000 2.121 85 A HA 0.023 4.344 4.320 0.001 0.000 0.218 85 A C 1.938 179.567 177.584 0.074 0.000 1.154 85 A CA 1.068 53.151 52.037 0.076 0.000 0.679 85 A CB -0.578 18.454 19.000 0.053 0.000 0.795 85 A HN 0.567 nan 8.150 nan 0.000 0.458 86 H N -0.471 118.557 119.070 -0.070 0.000 2.436 86 H HA -0.014 4.543 4.556 0.001 0.000 0.294 86 H C 1.145 176.447 175.328 -0.044 0.000 1.048 86 H CA 1.305 57.308 56.048 -0.075 0.000 1.353 86 H CB 0.275 29.992 29.762 -0.074 0.000 1.414 86 H HN 0.672 nan 8.280 nan 0.000 0.536 87 T N -2.418 112.193 114.554 0.095 0.000 2.669 87 T HA 0.152 4.503 4.350 0.001 0.000 0.283 87 T C -0.086 174.636 174.700 0.036 0.000 1.019 87 T CA -0.895 61.235 62.100 0.050 0.000 1.039 87 T CB 1.821 70.721 68.868 0.055 0.000 1.374 87 T HN -0.155 nan 8.240 nan 0.000 0.523 88 D N 0.344 120.764 120.400 0.033 0.000 2.363 88 D HA 0.246 4.887 4.640 0.001 0.000 0.214 88 D C -0.058 176.275 176.300 0.055 0.000 1.093 88 D CA -0.175 53.849 54.000 0.040 0.000 0.837 88 D CB -0.159 40.662 40.800 0.035 0.000 0.948 88 D HN 0.292 nan 8.370 nan 0.000 0.507 89 N N 0.518 119.241 118.700 0.038 0.000 2.518 89 N HA 0.004 4.744 4.740 0.001 0.000 0.266 89 N C 1.028 176.571 175.510 0.055 0.000 1.196 89 N CA 0.101 53.157 53.050 0.011 0.000 0.947 89 N CB 0.802 39.278 38.487 -0.017 0.000 1.098 89 N HN 0.316 nan 8.380 nan 0.000 0.450 90 H N -0.526 118.547 119.070 0.005 0.000 2.648 90 H HA 0.346 4.902 4.556 0.001 0.000 0.265 90 H C -0.080 175.236 175.328 -0.020 0.000 0.961 90 H CA 0.037 56.083 56.048 -0.004 0.000 1.185 90 H CB 0.565 30.327 29.762 0.000 0.000 1.449 90 H HN 0.038 nan 8.280 nan 0.000 0.523 91 R N 1.588 121.924 120.500 -0.273 0.000 2.343 91 R HA 0.443 4.783 4.340 0.001 0.000 0.320 91 R C -1.244 174.897 176.300 -0.265 0.000 0.956 91 R CA -0.637 55.310 56.100 -0.255 0.000 0.836 91 R CB 1.286 31.424 30.300 -0.270 0.000 1.151 91 R HN 0.289 nan 8.270 nan 0.000 0.450 92 L N 3.368 124.418 121.223 -0.288 0.000 2.319 92 L HA 0.555 4.895 4.340 0.001 0.000 0.267 92 L C -0.931 175.681 176.870 -0.430 0.000 1.011 92 L CA -1.059 53.646 54.840 -0.226 0.000 0.818 92 L CB 1.587 43.584 42.059 -0.104 0.000 1.316 92 L HN 0.459 nan 8.230 nan 0.000 0.432 93 Y N 2.138 122.504 120.300 0.110 0.000 2.329 93 Y HA 0.506 5.057 4.550 0.001 0.000 0.328 93 Y C -0.558 175.415 175.900 0.122 0.000 0.992 93 Y CA -0.486 57.694 58.100 0.134 0.000 1.151 93 Y CB 1.507 40.014 38.460 0.077 0.000 1.150 93 Y HN 0.227 nan 8.280 nan 0.000 0.450 94 L N 4.108 125.502 121.223 0.285 0.000 2.305 94 L HA 0.471 4.812 4.340 0.001 0.000 0.284 94 L C -0.242 176.747 176.870 0.199 0.000 1.013 94 L CA -0.761 54.196 54.840 0.195 0.000 0.819 94 L CB 1.580 43.731 42.059 0.154 0.000 1.227 94 L HN 0.602 nan 8.230 nan 0.000 0.417 95 E N 2.080 122.367 120.200 0.145 0.000 2.354 95 E HA 0.353 4.704 4.350 0.001 0.000 0.269 95 E C -0.106 176.566 176.600 0.121 0.000 1.036 95 E CA -0.122 56.352 56.400 0.123 0.000 0.876 95 E CB 1.251 31.006 29.700 0.092 0.000 1.009 95 E HN 0.635 nan 8.360 nan 0.000 0.416 96 T N -1.495 113.132 114.554 0.121 0.000 2.812 96 T HA 0.113 4.464 4.350 0.001 0.000 0.294 96 T C 0.752 175.504 174.700 0.087 0.000 1.159 96 T CA -0.858 61.313 62.100 0.118 0.000 1.008 96 T CB 1.478 70.461 68.868 0.193 0.000 1.289 96 T HN 0.485 nan 8.240 nan 0.000 0.514 97 Q N -0.691 119.152 119.800 0.071 0.000 2.181 97 Q HA -0.057 4.284 4.340 0.001 0.000 0.205 97 Q C 1.341 177.377 176.000 0.059 0.000 0.980 97 Q CA 1.200 57.035 55.803 0.054 0.000 0.862 97 Q CB -0.181 28.578 28.738 0.035 0.000 0.905 97 Q HN 0.563 nan 8.270 nan 0.000 0.429 98 M N -0.242 119.403 119.600 0.076 0.000 2.628 98 M HA 0.171 4.652 4.480 0.001 0.000 0.232 98 M C 0.721 177.028 176.300 0.011 0.000 1.128 98 M CA 0.923 56.243 55.300 0.033 0.000 1.040 98 M CB -0.230 32.361 32.600 -0.015 0.000 1.608 98 M HN 0.293 nan 8.290 nan 0.000 0.507 99 G N -0.109 108.714 108.800 0.040 0.000 2.483 99 G HA2 -0.146 3.815 3.960 0.001 0.000 0.521 99 G HA3 -0.146 3.815 3.960 0.001 0.000 0.521 99 G C -0.685 174.256 174.900 0.067 0.000 1.278 99 G CA -0.955 44.167 45.100 0.037 0.000 0.965 99 G HN 0.137 nan 8.290 nan 0.000 0.504 100 T N 1.487 116.082 114.554 0.069 0.000 2.780 100 T HA 0.538 4.889 4.350 0.001 0.000 0.294 100 T C 0.523 175.305 174.700 0.135 0.000 0.949 100 T CA -0.143 62.028 62.100 0.119 0.000 1.074 100 T CB 0.632 69.565 68.868 0.108 0.000 0.910 100 T HN 0.514 nan 8.240 nan 0.000 0.501 101 I N 3.066 123.753 120.570 0.195 0.000 2.321 101 I HA 0.445 4.616 4.170 0.001 0.000 0.291 101 I C 0.630 176.860 176.117 0.188 0.000 0.998 101 I CA -1.236 60.158 61.300 0.156 0.000 1.227 101 I CB 0.658 38.802 38.000 0.239 0.000 1.368 101 I HN 0.628 nan 8.210 nan 0.000 0.466 102 A N 7.149 130.009 122.820 0.067 0.000 2.366 102 A HA 0.684 5.004 4.320 0.001 0.000 0.272 102 A C -0.895 176.552 177.584 -0.228 0.000 1.135 102 A CA -0.075 51.959 52.037 -0.005 0.000 0.804 102 A CB 0.095 19.143 19.000 0.080 0.000 1.064 102 A HN 0.510 nan 8.150 nan 0.000 0.499 103 F N 0.350 120.177 119.950 -0.205 0.000 2.532 103 F HA 0.527 5.054 4.527 0.001 0.000 0.321 103 F C 0.311 176.017 175.800 -0.157 0.000 1.089 103 F CA -0.430 57.491 58.000 -0.132 0.000 0.926 103 F CB 2.350 41.286 39.000 -0.106 0.000 1.168 103 F HN 0.630 nan 8.300 nan 0.000 0.459 104 E N 2.999 123.259 120.200 0.100 0.000 2.158 104 E HA 0.516 4.867 4.350 0.001 0.000 0.271 104 E C -1.613 175.062 176.600 0.125 0.000 0.911 104 E CA -0.335 56.122 56.400 0.095 0.000 0.767 104 E CB 0.997 30.739 29.700 0.071 0.000 1.120 104 E HN 0.520 nan 8.360 nan 0.000 0.405 105 L N 3.361 124.655 121.223 0.118 0.000 2.307 105 L HA 0.445 4.786 4.340 0.001 0.000 0.282 105 L C 0.025 176.929 176.870 0.057 0.000 1.051 105 L CA -0.958 53.932 54.840 0.083 0.000 0.804 105 L CB 1.471 43.569 42.059 0.065 0.000 1.197 105 L HN 0.569 nan 8.230 nan 0.000 0.431 106 E N 3.757 123.973 120.200 0.026 0.000 2.130 106 E HA 0.296 4.647 4.350 0.001 0.000 0.284 106 E C -0.955 175.643 176.600 -0.004 0.000 1.018 106 E CA -0.219 56.178 56.400 -0.004 0.000 0.817 106 E CB 0.647 30.340 29.700 -0.012 0.000 1.078 106 E HN 0.351 nan 8.360 nan 0.000 0.396 107 R N 3.447 123.938 120.500 -0.014 0.000 2.740 107 R HA 0.392 4.732 4.340 0.001 0.000 0.282 107 R C -0.820 175.468 176.300 -0.019 0.000 0.969 107 R CA -0.952 55.143 56.100 -0.009 0.000 0.918 107 R CB 1.945 32.247 30.300 0.003 0.000 1.175 107 R HN 0.518 nan 8.270 nan 0.000 0.464 108 Q N 1.918 121.710 119.800 -0.013 0.000 2.309 108 Q HA 0.145 4.486 4.340 0.001 0.000 0.270 108 Q C -0.751 175.242 176.000 -0.012 0.000 1.023 108 Q CA -0.418 55.376 55.803 -0.015 0.000 0.758 108 Q CB 0.972 29.702 28.738 -0.013 0.000 1.247 108 Q HN 0.596 nan 8.270 nan 0.000 0.455 109 N N 2.905 121.597 118.700 -0.013 0.000 2.735 109 N HA -0.235 4.506 4.740 0.001 0.000 0.248 109 N C 0.465 175.971 175.510 -0.008 0.000 1.083 109 N CA 1.870 54.914 53.050 -0.010 0.000 0.703 109 N CB -1.176 37.304 38.487 -0.011 0.000 1.005 109 N HN 1.131 nan 8.380 nan 0.000 0.550 110 G N -2.663 106.135 108.800 -0.004 0.000 2.234 110 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 110 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 110 G C 0.079 174.979 174.900 0.001 0.000 0.987 110 G CA 0.658 45.760 45.100 0.002 0.000 0.625 110 G HN 0.746 nan 8.290 nan 0.000 0.532 111 S N 0.366 116.063 115.700 -0.004 0.000 2.489 111 S HA 0.551 5.022 4.470 0.001 0.000 0.277 111 S C 0.468 175.067 174.600 -0.002 0.000 1.230 111 S CA -0.421 57.776 58.200 -0.006 0.000 1.053 111 S CB 2.240 65.434 63.200 -0.009 0.000 0.955 111 S HN 0.654 nan 8.310 nan 0.000 0.488 112 V N 4.820 124.734 119.914 0.000 0.000 2.488 112 V HA 0.157 4.278 4.120 0.001 0.000 0.277 112 V C 0.580 176.674 176.094 -0.001 0.000 1.046 112 V CA -0.154 62.147 62.300 0.001 0.000 0.986 112 V CB 0.643 32.465 31.823 -0.001 0.000 0.989 112 V HN 0.804 nan 8.190 nan 0.000 0.475 113 I N 2.980 123.550 120.570 0.002 0.000 3.616 113 I HA 0.481 4.651 4.170 0.001 0.000 0.296 113 I C 0.854 176.977 176.117 0.011 0.000 1.226 113 I CA 0.558 61.862 61.300 0.006 0.000 1.394 113 I CB -0.118 37.885 38.000 0.004 0.000 1.171 113 I HN 0.725 nan 8.210 nan 0.000 0.442 114 A N 0.059 122.884 122.820 0.009 0.000 2.586 114 A HA 0.894 5.214 4.320 0.001 0.000 0.290 114 A C -1.596 176.006 177.584 0.029 0.000 1.086 114 A CA 0.087 52.135 52.037 0.019 0.000 0.665 114 A CB 1.118 20.133 19.000 0.024 0.000 1.279 114 A HN 0.153 nan 8.150 nan 0.000 0.423 115 A N -0.367 122.487 122.820 0.057 0.000 2.606 115 A HA 0.908 5.229 4.320 0.001 0.000 0.293 115 A C -0.601 177.077 177.584 0.157 0.000 1.082 115 A CA 0.146 52.260 52.037 0.128 0.000 0.685 115 A CB 1.407 20.511 19.000 0.173 0.000 1.284 115 A HN 2.066 nan 8.150 nan 0.000 0.408 116 S N 0.667 116.461 115.700 0.156 0.000 2.521 116 S HA 0.755 5.225 4.470 0.001 0.000 0.295 116 S C -0.499 174.036 174.600 -0.108 0.000 1.098 116 S CA -0.519 57.716 58.200 0.059 0.000 0.999 116 S CB 0.630 63.843 63.200 0.023 0.000 1.034 116 S HN 1.165 nan 8.310 nan 0.000 0.483 117 M N 2.313 121.756 119.600 -0.262 0.000 2.602 117 M HA 0.699 5.180 4.480 0.001 0.000 0.312 117 M C -1.694 174.442 176.300 -0.275 0.000 1.181 117 M CA -0.680 54.241 55.300 -0.632 0.000 0.910 117 M CB 1.762 33.798 32.600 -0.940 0.000 1.723 117 M HN 0.248 nan 8.290 nan 0.000 0.459 118 D N 3.377 123.621 120.400 -0.260 0.000 2.396 118 D HA 0.289 4.930 4.640 0.001 0.000 0.225 118 D C -0.437 175.783 176.300 -0.134 0.000 1.121 118 D CA 0.038 53.960 54.000 -0.131 0.000 0.853 118 D CB 1.016 41.767 40.800 -0.083 0.000 1.043 118 D HN 0.571 nan 8.370 nan 0.000 0.500 119 Q N 2.015 121.755 119.800 -0.100 0.000 2.382 119 Q HA 0.310 4.650 4.340 0.001 0.000 0.229 119 Q C -2.046 173.800 176.000 -0.256 0.000 1.006 119 Q CA -1.597 54.093 55.803 -0.189 0.000 0.916 119 Q CB 0.230 28.939 28.738 -0.049 0.000 1.235 119 Q HN 0.167 nan 8.270 nan 0.000 0.512 120 P HA -0.022 nan 4.420 nan 0.000 0.266 120 P C -0.753 176.472 177.300 -0.125 0.000 1.195 120 P CA 0.071 63.002 63.100 -0.280 0.000 0.768 120 P CB 0.355 31.823 31.700 -0.387 0.000 0.838 121 I N 4.823 125.368 120.570 -0.041 0.000 2.452 121 I HA 0.133 4.303 4.170 0.001 0.000 0.287 121 I C -1.545 174.635 176.117 0.105 0.000 1.079 121 I CA -2.440 58.891 61.300 0.051 0.000 1.387 121 I CB -0.393 37.638 38.000 0.051 0.000 1.404 121 I HN 0.267 nan 8.210 nan 0.000 0.522 122 P HA 0.281 nan 4.420 nan 0.000 0.276 122 P C -0.333 177.167 177.300 0.333 0.000 1.252 122 P CA -0.226 63.058 63.100 0.307 0.000 0.802 122 P CB 0.912 32.906 31.700 0.489 0.000 1.035 123 T N -1.805 112.894 114.554 0.241 0.000 2.936 123 T HA 0.766 5.117 4.350 0.001 0.000 0.282 123 T C -0.890 173.893 174.700 0.140 0.000 1.003 123 T CA -0.623 61.468 62.100 -0.014 0.000 1.005 123 T CB 0.875 69.692 68.868 -0.084 0.000 1.097 123 T HN 0.707 nan 8.240 nan 0.000 0.532 124 W N -0.269 120.975 121.300 -0.093 0.000 3.213 124 W HA 0.661 5.321 4.660 0.001 0.000 0.318 124 W C -1.089 175.335 176.519 -0.158 0.000 1.248 124 W CA -0.757 56.418 57.345 -0.283 0.000 1.187 124 W CB 0.530 29.493 29.460 -0.829 0.000 1.403 124 W HN 1.028 nan 8.180 nan 0.000 0.556 125 T N -0.974 113.639 114.554 0.098 0.000 2.865 125 T HA 0.798 5.149 4.350 0.001 0.000 0.294 125 T C -0.246 174.546 174.700 0.153 0.000 1.119 125 T CA -0.639 61.523 62.100 0.104 0.000 1.007 125 T CB 1.159 70.054 68.868 0.045 0.000 1.225 125 T HN 1.312 nan 8.240 nan 0.000 0.515 126 A N 0.930 123.839 122.820 0.149 0.000 2.462 126 A HA 0.489 4.810 4.320 0.001 0.000 0.243 126 A C 1.358 179.020 177.584 0.131 0.000 1.076 126 A CA -0.536 51.592 52.037 0.152 0.000 0.773 126 A CB -0.220 18.861 19.000 0.135 0.000 1.010 126 A HN 1.053 nan 8.150 nan 0.000 0.493 127 L N 3.260 124.569 121.223 0.144 0.000 1.994 127 L HA 0.120 4.460 4.340 0.001 0.000 0.208 127 L C 1.933 178.878 176.870 0.125 0.000 1.071 127 L CA 2.936 57.861 54.840 0.142 0.000 0.745 127 L CB -0.631 41.523 42.059 0.158 0.000 0.892 127 L HN 1.526 nan 8.230 nan 0.000 0.431 128 G N -0.671 108.200 108.800 0.117 0.000 2.143 128 G HA2 -0.339 3.621 3.960 0.001 0.000 0.248 128 G HA3 -0.339 3.621 3.960 0.001 0.000 0.248 128 G C 0.690 175.650 174.900 0.099 0.000 0.991 128 G CA 0.477 45.633 45.100 0.095 0.000 0.689 128 G HN 0.468 nan 8.290 nan 0.000 0.522 129 R N -0.267 120.315 120.500 0.136 0.000 2.734 129 R HA 0.252 4.593 4.340 0.001 0.000 0.395 129 R C 0.495 176.902 176.300 0.177 0.000 1.096 129 R CA -0.247 55.952 56.100 0.164 0.000 1.071 129 R CB 0.346 30.790 30.300 0.241 0.000 1.348 129 R HN 0.146 nan 8.270 nan 0.000 0.600 130 D N 1.606 122.076 120.400 0.118 0.000 2.084 130 D HA -0.149 4.492 4.640 0.001 0.000 0.194 130 D C 1.989 178.335 176.300 0.076 0.000 0.990 130 D CA 1.735 55.789 54.000 0.090 0.000 0.826 130 D CB -0.078 40.765 40.800 0.070 0.000 0.971 130 D HN 0.307 nan 8.370 nan 0.000 0.453 131 A N 0.895 123.755 122.820 0.068 0.000 1.917 131 A HA -0.274 4.047 4.320 0.001 0.000 0.219 131 A C 2.122 179.749 177.584 0.072 0.000 1.182 131 A CA 2.091 54.161 52.037 0.054 0.000 0.633 131 A CB -0.712 18.314 19.000 0.043 0.000 0.819 131 A HN 0.331 nan 8.150 nan 0.000 0.448 132 E N -0.772 119.498 120.200 0.116 0.000 2.051 132 E HA -0.193 4.158 4.350 0.001 0.000 0.192 132 E C 1.929 178.662 176.600 0.222 0.000 0.991 132 E CA 1.394 57.895 56.400 0.167 0.000 0.799 132 E CB -0.188 29.632 29.700 0.200 0.000 0.748 132 E HN 0.452 nan 8.360 nan 0.000 0.449 133 L N 0.891 122.240 121.223 0.211 0.000 2.056 133 L HA -0.091 4.250 4.340 0.001 0.000 0.207 133 L C 2.172 178.999 176.870 -0.071 0.000 1.078 133 L CA 1.380 56.181 54.840 -0.064 0.000 0.749 133 L CB -0.355 41.563 42.059 -0.234 0.000 0.901 133 L HN 0.203 nan 8.230 nan 0.000 0.433 134 L N -0.492 120.720 121.223 -0.018 0.000 2.083 134 L HA -0.226 4.115 4.340 0.001 0.000 0.209 134 L C 2.615 179.471 176.870 -0.024 0.000 1.083 134 L CA 1.557 56.380 54.840 -0.028 0.000 0.752 134 L CB -0.634 41.420 42.059 -0.009 0.000 0.899 134 L HN 0.304 nan 8.230 nan 0.000 0.433 135 K N 0.487 120.888 120.400 0.002 0.000 2.063 135 K HA -0.205 4.115 4.320 0.001 0.000 0.208 135 K C 2.147 178.740 176.600 -0.011 0.000 1.048 135 K CA 1.421 57.709 56.287 0.002 0.000 0.928 135 K CB -0.103 32.409 32.500 0.020 0.000 0.713 135 K HN 0.274 nan 8.250 nan 0.000 0.442 136 A N 0.961 123.777 122.820 -0.006 0.000 1.933 136 A HA -0.096 4.225 4.320 0.001 0.000 0.218 136 A C 2.002 179.531 177.584 -0.091 0.000 1.175 136 A CA 1.202 53.222 52.037 -0.028 0.000 0.628 136 A CB -0.454 18.546 19.000 0.001 0.000 0.814 136 A HN 0.333 nan 8.150 nan 0.000 0.444 137 L N -1.454 119.702 121.223 -0.112 0.000 2.395 137 L HA 0.143 4.484 4.340 0.001 0.000 0.218 137 L C 1.667 178.476 176.870 -0.101 0.000 1.130 137 L CA 0.597 55.349 54.840 -0.147 0.000 0.826 137 L CB -0.243 41.736 42.059 -0.132 0.000 0.941 137 L HN 0.596 nan 8.230 nan 0.000 0.451 138 G N 1.262 110.025 108.800 -0.062 0.000 2.137 138 G HA2 -0.255 3.706 3.960 0.001 0.000 0.237 138 G HA3 -0.255 3.706 3.960 0.001 0.000 0.237 138 G C 0.133 175.015 174.900 -0.030 0.000 1.002 138 G CA 0.429 45.507 45.100 -0.037 0.000 0.702 138 G HN 0.445 nan 8.290 nan 0.000 0.515 139 I N -3.504 117.045 120.570 -0.035 0.000 3.108 139 I HA 0.849 5.019 4.170 0.001 0.000 0.312 139 I C 1.164 177.265 176.117 -0.027 0.000 1.095 139 I CA -0.467 60.814 61.300 -0.031 0.000 1.000 139 I CB 1.709 39.685 38.000 -0.039 0.000 1.229 139 I HN 0.198 nan 8.210 nan 0.000 0.454 140 S N -0.382 115.302 115.700 -0.027 0.000 2.470 140 S HA 0.262 4.733 4.470 0.001 0.000 0.222 140 S C 0.186 174.772 174.600 -0.023 0.000 1.024 140 S CA 0.118 58.305 58.200 -0.022 0.000 0.931 140 S CB -0.248 62.939 63.200 -0.022 0.000 0.791 140 S HN 0.799 nan 8.310 nan 0.000 0.513 141 D N 0.126 120.506 120.400 -0.033 0.000 2.654 141 D HA 0.323 4.964 4.640 0.001 0.000 0.231 141 D C -1.670 174.599 176.300 -0.053 0.000 1.239 141 D CA -0.342 53.635 54.000 -0.038 0.000 0.790 141 D CB 2.142 42.912 40.800 -0.050 0.000 1.480 141 D HN 0.181 nan 8.370 nan 0.000 0.442 142 S N -0.692 114.980 115.700 -0.047 0.000 2.578 142 S HA 0.317 4.787 4.470 0.001 0.000 0.283 142 S C 1.388 175.909 174.600 -0.132 0.000 1.195 142 S CA -0.223 57.939 58.200 -0.064 0.000 1.050 142 S CB 1.166 64.372 63.200 0.009 0.000 1.012 142 S HN 0.489 nan 8.310 nan 0.000 0.511 143 T N 1.717 116.138 114.554 -0.222 0.000 2.962 143 T HA 0.156 4.506 4.350 0.001 0.000 0.270 143 T C 0.175 174.381 174.700 -0.823 0.000 1.088 143 T CA 0.810 62.622 62.100 -0.480 0.000 1.127 143 T CB -0.463 68.077 68.868 -0.545 0.000 0.883 143 T HN 0.429 nan 8.240 nan 0.000 0.493 144 F N 0.610 120.544 119.950 -0.026 0.000 2.620 144 F HA 0.597 5.124 4.527 0.001 0.000 0.320 144 F C -2.715 173.044 175.800 -0.069 0.000 1.069 144 F CA -3.098 54.836 58.000 -0.110 0.000 0.953 144 F CB 0.974 39.867 39.000 -0.178 0.000 1.322 144 F HN -0.303 nan 8.300 nan 0.000 0.479 145 P HA 0.106 nan 4.420 nan 0.000 0.265 145 P C -0.510 176.945 177.300 0.259 0.000 1.187 145 P CA 0.316 63.488 63.100 0.119 0.000 0.766 145 P CB 0.356 32.145 31.700 0.149 0.000 0.820 146 I N 3.334 124.038 120.570 0.222 0.000 2.308 146 I HA 0.168 4.338 4.170 0.001 0.000 0.293 146 I C 0.774 177.037 176.117 0.243 0.000 1.078 146 I CA 0.266 61.705 61.300 0.231 0.000 1.292 146 I CB 0.028 38.118 38.000 0.149 0.000 1.423 146 I HN 0.275 nan 8.210 nan 0.000 0.493 147 E N 6.058 126.438 120.200 0.299 0.000 2.288 147 E HA 0.574 4.924 4.350 0.001 0.000 0.268 147 E C -1.008 175.770 176.600 0.296 0.000 0.885 147 E CA -0.898 55.670 56.400 0.280 0.000 0.767 147 E CB 3.506 33.402 29.700 0.326 0.000 1.220 147 E HN 0.477 nan 8.360 nan 0.000 0.427 148 I N 2.389 123.082 120.570 0.205 0.000 2.378 148 I HA 0.370 4.541 4.170 0.001 0.000 0.291 148 I C -1.541 174.714 176.117 0.229 0.000 0.992 148 I CA -0.588 60.861 61.300 0.248 0.000 1.154 148 I CB 0.587 38.693 38.000 0.177 0.000 1.315 148 I HN 0.539 nan 8.210 nan 0.000 0.448 149 Y N 6.138 126.626 120.300 0.313 0.000 2.409 149 Y HA 0.419 4.970 4.550 0.001 0.000 0.339 149 Y C -0.150 175.946 175.900 0.326 0.000 1.033 149 Y CA -0.649 57.685 58.100 0.392 0.000 1.094 149 Y CB 1.355 40.081 38.460 0.443 0.000 1.210 149 Y HN 0.457 nan 8.280 nan 0.000 0.456 150 H N 4.086 123.362 119.070 0.343 0.000 2.589 150 H HA 0.253 4.810 4.556 0.001 0.000 0.335 150 H C -0.987 174.473 175.328 0.220 0.000 1.019 150 H CA -0.631 55.550 56.048 0.223 0.000 1.213 150 H CB 1.174 31.016 29.762 0.133 0.000 1.472 150 H HN 0.915 nan 8.280 nan 0.000 0.508 151 N N 3.252 121.765 118.700 -0.311 0.000 2.305 151 N HA 0.200 4.940 4.740 0.001 0.000 0.248 151 N C 0.874 176.189 175.510 -0.324 0.000 1.290 151 N CA 0.255 53.149 53.050 -0.261 0.000 0.873 151 N CB 1.316 39.798 38.487 -0.009 0.000 1.261 151 N HN 0.842 nan 8.380 nan 0.000 0.504 152 G N 0.488 108.861 108.800 -0.710 0.000 2.483 152 G HA2 -0.120 3.841 3.960 0.001 0.000 0.196 152 G HA3 -0.120 3.841 3.960 0.001 0.000 0.196 152 G C -2.622 172.252 174.900 -0.043 0.000 2.335 152 G CA -0.041 44.945 45.100 -0.190 0.000 1.576 152 G HN 0.413 nan 8.290 nan 0.000 0.499 153 P HA 0.459 nan 4.420 nan 0.000 0.275 153 P C -0.691 176.620 177.300 0.018 0.000 1.266 153 P CA -0.031 63.072 63.100 0.006 0.000 0.793 153 P CB 0.648 32.260 31.700 -0.147 0.000 1.074 154 R N -0.208 120.315 120.500 0.037 0.000 2.670 154 R HA 0.547 4.887 4.340 0.001 0.000 0.289 154 R C -0.343 175.757 176.300 -0.334 0.000 0.965 154 R CA -0.672 55.422 56.100 -0.009 0.000 0.899 154 R CB 1.457 31.849 30.300 0.153 0.000 1.173 154 R HN 0.632 nan 8.270 nan 0.000 0.456 155 H N 1.371 120.538 119.070 0.162 0.000 2.744 155 H HA 0.280 4.836 4.556 0.001 0.000 0.339 155 H C -0.668 174.546 175.328 -0.189 0.000 1.004 155 H CA -0.583 55.416 56.048 -0.081 0.000 1.257 155 H CB 2.014 31.669 29.762 -0.178 0.000 1.552 155 H HN 0.188 nan 8.280 nan 0.000 0.522 156 V N 4.297 124.085 119.914 -0.210 0.000 2.481 156 V HA 0.295 4.415 4.120 0.001 0.000 0.286 156 V C -0.241 175.568 176.094 -0.475 0.000 1.042 156 V CA -0.536 61.662 62.300 -0.170 0.000 0.928 156 V CB 0.841 32.625 31.823 -0.065 0.000 0.986 156 V HN 0.437 nan 8.190 nan 0.000 0.462 157 F N 2.808 122.792 119.950 0.056 0.000 2.467 157 F HA 0.677 5.205 4.527 0.001 0.000 0.336 157 F C -0.065 175.870 175.800 0.225 0.000 1.123 157 F CA -0.767 57.276 58.000 0.073 0.000 0.964 157 F CB 1.995 40.813 39.000 -0.303 0.000 1.136 157 F HN 0.147 nan 8.300 nan 0.000 0.447 158 V N 2.489 122.642 119.914 0.398 0.000 2.483 158 V HA 0.685 4.805 4.120 0.001 0.000 0.297 158 V C 0.159 176.164 176.094 -0.149 0.000 1.027 158 V CA -0.931 61.470 62.300 0.167 0.000 0.855 158 V CB 1.693 33.547 31.823 0.052 0.000 0.995 158 V HN 0.891 nan 8.190 nan 0.000 0.424 159 G N 4.997 113.582 108.800 -0.357 0.000 2.356 159 G HA2 0.616 4.577 3.960 0.001 0.000 0.298 159 G HA3 0.616 4.577 3.960 0.001 0.000 0.298 159 G C -0.853 173.795 174.900 -0.419 0.000 1.145 159 G CA -0.373 44.173 45.100 -0.923 0.000 0.850 159 G HN 0.415 nan 8.290 nan 0.000 0.487 160 L N 3.447 124.450 121.223 -0.368 0.000 2.330 160 L HA 0.447 4.787 4.340 0.001 0.000 0.271 160 L C -1.287 175.522 176.870 -0.102 0.000 1.013 160 L CA -1.952 52.789 54.840 -0.166 0.000 0.816 160 L CB 2.443 44.439 42.059 -0.105 0.000 1.287 160 L HN 0.385 nan 8.230 nan 0.000 0.435 161 P HA -0.002 nan 4.420 nan 0.000 0.240 161 P C -0.049 177.231 177.300 -0.034 0.000 1.190 161 P CA 0.478 63.546 63.100 -0.054 0.000 0.781 161 P CB 0.722 32.383 31.700 -0.064 0.000 0.931 162 S N -2.111 113.568 115.700 -0.034 0.000 2.587 162 S HA 0.371 4.841 4.470 0.001 0.000 0.269 162 S C 0.650 175.232 174.600 -0.029 0.000 1.154 162 S CA -0.782 57.397 58.200 -0.034 0.000 0.824 162 S CB 0.278 63.457 63.200 -0.034 0.000 1.118 162 S HN -0.189 nan 8.310 nan 0.000 0.462 163 I N 0.964 121.512 120.570 -0.036 0.000 2.286 163 I HA -0.140 4.031 4.170 0.001 0.000 0.248 163 I C 1.727 177.830 176.117 -0.022 0.000 1.115 163 I CA 1.353 62.636 61.300 -0.028 0.000 1.392 163 I CB -0.375 37.600 38.000 -0.041 0.000 1.065 163 I HN 0.666 nan 8.210 nan 0.000 0.418 164 D N 1.171 121.556 120.400 -0.024 0.000 2.149 164 D HA -0.164 4.477 4.640 0.001 0.000 0.198 164 D C 2.261 178.552 176.300 -0.015 0.000 0.990 164 D CA 1.592 55.582 54.000 -0.018 0.000 0.839 164 D CB -0.158 40.632 40.800 -0.016 0.000 0.948 164 D HN 0.361 nan 8.370 nan 0.000 0.460 165 A N 0.580 123.389 122.820 -0.019 0.000 1.930 165 A HA -0.121 4.200 4.320 0.001 0.000 0.217 165 A C 2.142 179.715 177.584 -0.019 0.000 1.175 165 A CA 0.838 52.864 52.037 -0.019 0.000 0.627 165 A CB -0.608 18.375 19.000 -0.028 0.000 0.815 165 A HN 0.236 nan 8.150 nan 0.000 0.443 166 L N 0.086 121.301 121.223 -0.014 0.000 1.994 166 L HA -0.125 4.215 4.340 0.001 0.000 0.208 166 L C 2.471 179.340 176.870 -0.002 0.000 1.071 166 L CA 2.700 57.542 54.840 0.002 0.000 0.745 166 L CB -0.680 41.388 42.059 0.014 0.000 0.892 166 L HN 0.273 nan 8.230 nan 0.000 0.431 167 S N -0.261 115.428 115.700 -0.017 0.000 2.419 167 S HA -0.067 4.403 4.470 0.001 0.000 0.233 167 S C 1.943 176.496 174.600 -0.078 0.000 1.016 167 S CA 0.920 59.099 58.200 -0.035 0.000 0.974 167 S CB -0.517 62.667 63.200 -0.025 0.000 0.786 167 S HN 0.647 nan 8.310 nan 0.000 0.492 168 A N 0.867 123.654 122.820 -0.055 0.000 2.167 168 A HA 0.265 4.586 4.320 0.001 0.000 0.214 168 A C 0.779 178.290 177.584 -0.121 0.000 1.151 168 A CA 0.119 52.129 52.037 -0.044 0.000 0.735 168 A CB -0.418 18.596 19.000 0.022 0.000 0.802 168 A HN 0.415 nan 8.150 nan 0.000 0.467 169 L N 0.795 121.936 121.223 -0.136 0.000 2.525 169 L HA 0.046 4.387 4.340 0.001 0.000 0.278 169 L C -0.309 176.328 176.870 -0.387 0.000 1.218 169 L CA 0.298 55.047 54.840 -0.151 0.000 0.878 169 L CB -0.011 42.004 42.059 -0.074 0.000 1.127 169 L HN 0.396 nan 8.230 nan 0.000 0.492 170 H N 2.286 121.299 119.070 -0.096 0.000 2.569 170 H HA 0.306 4.864 4.556 0.003 0.000 0.247 170 H C -2.196 173.025 175.328 -0.177 0.000 1.346 170 H CA -1.409 54.573 56.048 -0.109 0.000 1.502 170 H CB 0.377 30.105 29.762 -0.056 0.000 1.512 170 H HN 0.416 nan 8.280 nan 0.000 0.502 171 P HA 0.002 nan 4.420 nan 0.000 0.272 171 P C 0.023 177.240 177.300 -0.139 0.000 1.230 171 P CA -0.415 62.503 63.100 -0.304 0.000 0.788 171 P CB 0.842 32.131 31.700 -0.685 0.000 0.949 172 D N 0.425 120.766 120.400 -0.098 0.000 2.393 172 D HA -0.006 4.635 4.640 0.001 0.000 0.232 172 D C 1.073 177.356 176.300 -0.027 0.000 1.192 172 D CA -0.047 53.927 54.000 -0.042 0.000 0.882 172 D CB -0.003 40.775 40.800 -0.038 0.000 1.038 172 D HN 0.372 nan 8.370 nan 0.000 0.499 173 H N 4.881 123.918 119.070 -0.054 0.000 2.319 173 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 173 H C 1.810 177.134 175.328 -0.006 0.000 1.092 173 H CA 2.326 58.359 56.048 -0.026 0.000 1.302 173 H CB 0.206 29.971 29.762 0.004 0.000 1.373 173 H HN 0.441 nan 8.280 nan 0.000 0.497 174 R N -0.188 120.140 120.500 -0.286 0.000 2.092 174 R HA -0.045 4.296 4.340 0.001 0.000 0.231 174 R C 2.393 178.613 176.300 -0.134 0.000 1.119 174 R CA 1.173 57.120 56.100 -0.255 0.000 0.970 174 R CB -0.377 29.836 30.300 -0.145 0.000 0.864 174 R HN 0.391 nan 8.270 nan 0.000 0.440 175 A N 0.998 123.779 122.820 -0.066 0.000 1.930 175 A HA -0.090 4.230 4.320 0.001 0.000 0.217 175 A C 2.131 179.769 177.584 0.090 0.000 1.175 175 A CA 1.027 53.066 52.037 0.004 0.000 0.627 175 A CB -0.468 18.545 19.000 0.022 0.000 0.815 175 A HN 0.348 nan 8.150 nan 0.000 0.443 176 L N -0.120 121.141 121.223 0.064 0.000 2.265 176 L HA -0.131 4.209 4.340 0.001 0.000 0.215 176 L C 2.448 179.401 176.870 0.137 0.000 1.117 176 L CA 1.131 56.061 54.840 0.149 0.000 0.782 176 L CB -0.386 41.716 42.059 0.073 0.000 0.914 176 L HN 0.295 nan 8.230 nan 0.000 0.441 177 S N -0.038 115.646 115.700 -0.026 0.000 2.474 177 S HA -0.073 4.398 4.470 0.001 0.000 0.235 177 S C 1.466 175.886 174.600 -0.299 0.000 0.997 177 S CA 0.677 58.810 58.200 -0.112 0.000 0.949 177 S CB -0.260 62.854 63.200 -0.143 0.000 0.766 177 S HN 0.493 nan 8.310 nan 0.000 0.517 178 N N 0.690 119.228 118.700 -0.269 0.000 2.461 178 N HA 0.081 4.822 4.740 0.001 0.000 0.188 178 N C -0.594 174.479 175.510 -0.728 0.000 1.134 178 N CA 0.361 53.103 53.050 -0.514 0.000 0.878 178 N CB -0.067 38.216 38.487 -0.341 0.000 0.972 178 N HN 0.359 nan 8.380 nan 0.000 0.456 179 F N 2.016 121.748 119.950 -0.364 0.000 2.351 179 F HA 0.194 4.721 4.527 0.000 0.000 0.362 179 F C 0.895 176.551 175.800 -0.240 0.000 1.131 179 F CA -0.617 57.253 58.000 -0.216 0.000 1.187 179 F CB 0.219 39.147 39.000 -0.120 0.000 1.434 179 F HN -0.103 nan 8.300 nan 0.000 0.553 180 H N 1.660 120.737 119.070 0.010 0.000 2.562 180 H HA 0.054 4.611 4.556 0.001 0.000 0.352 180 H C 0.385 175.691 175.328 -0.036 0.000 1.125 180 H CA -0.153 55.882 56.048 -0.022 0.000 1.379 180 H CB 1.090 30.838 29.762 -0.024 0.000 1.464 180 H HN 0.533 nan 8.280 nan 0.000 0.563 181 D N 1.149 121.573 120.400 0.040 0.000 2.689 181 D HA -0.186 4.454 4.640 0.001 0.000 0.237 181 D C -0.527 175.738 176.300 -0.057 0.000 1.148 181 D CA 0.995 55.013 54.000 0.030 0.000 0.656 181 D CB -0.973 39.919 40.800 0.154 0.000 1.050 181 D HN 0.657 nan 8.370 nan 0.000 0.426 182 M N -2.465 116.901 119.600 -0.389 0.000 2.643 182 M HA 0.725 5.206 4.480 0.001 0.000 0.276 182 M C -1.833 174.241 176.300 -0.377 0.000 1.200 182 M CA -0.882 54.276 55.300 -0.237 0.000 0.863 182 M CB 1.737 34.325 32.600 -0.020 0.000 1.711 182 M HN 0.048 nan 8.290 nan 0.000 0.492 183 A N 1.890 124.655 122.820 -0.091 0.000 2.355 183 A HA 0.875 5.196 4.320 0.001 0.000 0.324 183 A C -1.250 176.335 177.584 0.002 0.000 1.117 183 A CA -0.709 51.352 52.037 0.039 0.000 0.785 183 A CB 1.113 20.307 19.000 0.323 0.000 1.254 183 A HN 0.720 nan 8.150 nan 0.000 0.453 184 I N 2.616 123.184 120.570 -0.003 0.000 2.328 184 I HA 0.236 4.406 4.170 0.001 0.000 0.287 184 I C -0.325 175.787 176.117 -0.009 0.000 1.012 184 I CA -0.016 61.264 61.300 -0.034 0.000 1.195 184 I CB 1.244 39.231 38.000 -0.021 0.000 1.350 184 I HN 0.507 nan 8.210 nan 0.000 0.464 185 N N 5.910 124.540 118.700 -0.118 0.000 2.446 185 N HA 0.358 5.098 4.740 0.001 0.000 0.265 185 N C -1.286 174.309 175.510 0.141 0.000 0.975 185 N CA -0.418 52.589 53.050 -0.071 0.000 0.928 185 N CB 1.812 40.148 38.487 -0.252 0.000 1.160 185 N HN 0.447 nan 8.380 nan 0.000 0.495 186 C N 3.201 122.599 119.300 0.163 0.000 2.319 186 C HA 0.649 5.109 4.460 0.001 0.000 0.335 186 C C 0.044 175.180 174.990 0.244 0.000 1.274 186 C CA -0.814 58.318 59.018 0.188 0.000 1.806 186 C CB -1.367 26.479 27.740 0.177 0.000 2.329 186 C HN 0.692 nan 8.230 nan 0.000 0.524 187 F N 1.174 121.226 119.950 0.170 0.000 2.603 187 F HA 0.963 5.491 4.527 0.001 0.000 0.317 187 F C -0.298 175.659 175.800 0.261 0.000 1.066 187 F CA -0.965 57.159 58.000 0.207 0.000 0.941 187 F CB 1.230 40.353 39.000 0.205 0.000 1.291 187 F HN 0.712 nan 8.300 nan 0.000 0.472 188 A N 0.967 124.046 122.820 0.430 0.000 2.604 188 A HA 0.944 5.264 4.320 0.001 0.000 0.295 188 A C -0.414 177.300 177.584 0.216 0.000 1.067 188 A CA -0.197 52.014 52.037 0.290 0.000 0.683 188 A CB 1.095 20.138 19.000 0.072 0.000 1.281 188 A HN 2.396 nan 8.150 nan 0.000 0.407 189 G N -1.002 107.684 108.800 -0.190 0.000 2.332 189 G HA2 0.736 4.696 3.960 0.001 0.000 0.265 189 G HA3 0.736 4.696 3.960 0.001 0.000 0.265 189 G C -0.688 173.432 174.900 -1.301 0.000 1.329 189 G CA 0.462 45.064 45.100 -0.830 0.000 0.949 189 G HN 2.633 nan 8.290 nan 0.000 0.476 190 A N -1.769 120.136 122.820 -1.524 0.000 2.577 190 A HA 1.022 5.343 4.320 0.001 0.000 0.297 190 A C 0.979 178.247 177.584 -0.526 0.000 1.060 190 A CA 1.407 52.970 52.037 -0.791 0.000 0.697 190 A CB 0.866 19.655 19.000 -0.352 0.000 1.281 190 A HN 2.893 nan 8.150 nan 0.000 0.402 191 G N 2.261 111.035 108.800 -0.044 0.000 2.596 191 G HA2 -0.319 3.642 3.960 0.001 0.000 0.304 191 G HA3 -0.319 3.642 3.960 0.001 0.000 0.304 191 G C 0.950 175.958 174.900 0.181 0.000 1.189 191 G CA 1.361 46.501 45.100 0.066 0.000 0.986 191 G HN 2.010 nan 8.290 nan 0.000 0.548 192 R N 0.680 121.221 120.500 0.067 0.000 2.310 192 R HA 0.278 4.619 4.340 0.001 0.000 0.202 192 R C 0.475 176.838 176.300 0.105 0.000 0.933 192 R CA 0.349 56.520 56.100 0.120 0.000 1.054 192 R CB 0.242 30.583 30.300 0.069 0.000 0.985 192 R HN 0.333 nan 8.270 nan 0.000 0.489 193 R N 0.738 121.172 120.500 -0.110 0.000 2.451 193 R HA 0.245 4.586 4.340 0.001 0.000 0.307 193 R C -1.716 174.279 176.300 -0.508 0.000 0.965 193 R CA -0.403 55.595 56.100 -0.170 0.000 0.865 193 R CB 1.072 31.269 30.300 -0.171 0.000 1.174 193 R HN 0.033 nan 8.270 nan 0.000 0.455 194 W N 1.606 122.876 121.300 -0.050 0.000 2.864 194 W HA 0.513 5.173 4.660 0.000 0.000 0.343 194 W C 0.387 176.885 176.519 -0.035 0.000 1.109 194 W CA -0.684 56.648 57.345 -0.022 0.000 1.192 194 W CB 1.298 30.733 29.460 -0.040 0.000 1.426 194 W HN 0.035 nan 8.180 nan 0.000 0.529 195 R N 1.325 121.941 120.500 0.193 0.000 2.711 195 R HA 0.731 5.072 4.340 0.001 0.000 0.284 195 R C -0.435 175.968 176.300 0.171 0.000 0.968 195 R CA -0.657 55.507 56.100 0.106 0.000 0.924 195 R CB 1.920 32.245 30.300 0.040 0.000 1.162 195 R HN 0.635 nan 8.270 nan 0.000 0.465 196 S N 1.503 117.247 115.700 0.074 0.000 2.618 196 S HA 0.720 5.191 4.470 0.001 0.000 0.277 196 S C -0.758 173.814 174.600 -0.045 0.000 1.138 196 S CA -1.045 57.196 58.200 0.068 0.000 0.844 196 S CB 2.740 65.982 63.200 0.069 0.000 1.127 196 S HN 0.533 nan 8.310 nan 0.000 0.474 197 R N 0.564 121.009 120.500 -0.092 0.000 2.673 197 R HA 0.572 4.913 4.340 0.001 0.000 0.281 197 R C -1.323 174.674 176.300 -0.506 0.000 0.991 197 R CA -0.747 55.165 56.100 -0.314 0.000 0.896 197 R CB 2.140 32.264 30.300 -0.293 0.000 1.201 197 R HN 0.685 nan 8.270 nan 0.000 0.457 198 M N 3.585 122.774 119.600 -0.685 0.000 2.395 198 M HA 0.502 4.983 4.480 0.001 0.000 0.307 198 M C -1.919 173.907 176.300 -0.789 0.000 1.091 198 M CA -0.593 54.371 55.300 -0.560 0.000 0.919 198 M CB 1.532 33.977 32.600 -0.259 0.000 1.662 198 M HN 0.566 nan 8.290 nan 0.000 0.440 199 F N 1.850 121.781 119.950 -0.031 0.000 2.529 199 F HA 0.555 5.083 4.527 0.001 0.000 0.320 199 F C 0.149 175.935 175.800 -0.022 0.000 1.118 199 F CA -0.718 57.261 58.000 -0.036 0.000 0.915 199 F CB 2.127 41.104 39.000 -0.039 0.000 1.161 199 F HN 0.569 nan 8.300 nan 0.000 0.445 200 S N 4.205 119.985 115.700 0.133 0.000 2.397 200 S HA 0.316 4.786 4.470 0.001 0.000 0.190 200 S C -2.184 172.462 174.600 0.078 0.000 1.100 200 S CA -1.061 57.183 58.200 0.074 0.000 1.150 200 S CB 0.812 64.058 63.200 0.076 0.000 1.302 200 S HN 0.266 nan 8.310 nan 0.000 0.417 201 P HA -0.100 nan 4.420 nan 0.000 0.216 201 P C 1.479 178.853 177.300 0.124 0.000 1.150 201 P CA 1.580 64.844 63.100 0.273 0.000 0.843 201 P CB 0.033 32.030 31.700 0.496 0.000 0.787 202 A N -1.113 121.700 122.820 -0.012 0.000 1.940 202 A HA -0.187 4.133 4.320 0.001 0.000 0.219 202 A C 1.408 179.010 177.584 0.031 0.000 1.176 202 A CA 1.426 53.414 52.037 -0.083 0.000 0.631 202 A CB -1.608 17.187 19.000 -0.341 0.000 0.814 202 A HN 0.160 nan 8.150 nan 0.000 0.446 203 Y N -0.696 119.667 120.300 0.105 0.000 2.625 203 Y HA 0.417 4.967 4.550 0.001 0.000 0.285 203 Y C 1.622 177.574 175.900 0.087 0.000 1.168 203 Y CA -0.747 57.408 58.100 0.091 0.000 1.250 203 Y CB -0.631 37.878 38.460 0.082 0.000 1.130 203 Y HN 0.415 nan 8.280 nan 0.000 0.526 204 G N 0.257 109.180 108.800 0.206 0.000 2.147 204 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 204 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 204 G C -0.448 174.511 174.900 0.098 0.000 1.005 204 G CA 0.382 45.573 45.100 0.151 0.000 0.713 204 G HN 0.335 nan 8.290 nan 0.000 0.515 205 V N -0.148 119.805 119.914 0.065 0.000 2.668 205 V HA 0.535 4.656 4.120 0.001 0.000 0.304 205 V C 1.261 177.298 176.094 -0.094 0.000 1.071 205 V CA 0.061 62.363 62.300 0.003 0.000 0.894 205 V CB 1.898 33.744 31.823 0.038 0.000 1.008 205 V HN 0.282 nan 8.190 nan 0.000 0.425 206 V N 4.382 124.196 119.914 -0.167 0.000 2.261 206 V HA 0.016 4.136 4.120 0.001 0.000 0.246 206 V C 0.905 177.012 176.094 0.023 0.000 1.047 206 V CA 2.087 64.251 62.300 -0.225 0.000 1.015 206 V CB -0.187 31.536 31.823 -0.166 0.000 0.642 206 V HN 0.908 nan 8.190 nan 0.000 0.446 207 E N -0.336 119.862 120.200 -0.005 0.000 2.287 207 E HA 0.296 4.647 4.350 0.001 0.000 0.274 207 E C -1.609 174.919 176.600 -0.121 0.000 0.896 207 E CA -0.531 55.822 56.400 -0.079 0.000 0.788 207 E CB 1.678 31.359 29.700 -0.032 0.000 1.244 207 E HN 0.334 nan 8.360 nan 0.000 0.408 208 D N 2.747 123.046 120.400 -0.168 0.000 2.210 208 D HA 0.409 5.050 4.640 0.001 0.000 0.249 208 D C 0.610 176.798 176.300 -0.188 0.000 1.062 208 D CA 0.199 54.111 54.000 -0.148 0.000 0.891 208 D CB 1.700 42.433 40.800 -0.113 0.000 1.186 208 D HN 0.460 nan 8.370 nan 0.000 0.432 209 A N 2.922 125.632 122.820 -0.184 0.000 1.930 209 A HA 0.417 4.738 4.320 0.001 0.000 0.215 209 A C 0.780 178.248 177.584 -0.193 0.000 1.176 209 A CA 1.102 53.034 52.037 -0.176 0.000 0.632 209 A CB -0.076 18.833 19.000 -0.151 0.000 0.819 209 A HN 0.665 nan 8.150 nan 0.000 0.445 210 A N -0.844 121.837 122.820 -0.232 0.000 2.550 210 A HA 0.538 4.859 4.320 0.001 0.000 0.282 210 A C -0.487 176.982 177.584 -0.191 0.000 1.071 210 A CA -0.252 51.644 52.037 -0.235 0.000 0.838 210 A CB 0.344 19.268 19.000 -0.126 0.000 1.361 210 A HN 0.050 nan 8.150 nan 0.000 0.408 211 T N 2.359 116.793 114.554 -0.200 0.000 3.145 211 T HA 0.386 4.737 4.350 0.001 0.000 0.348 211 T C 1.538 176.158 174.700 -0.135 0.000 1.299 211 T CA 0.444 62.470 62.100 -0.123 0.000 1.037 211 T CB 0.913 69.687 68.868 -0.158 0.000 1.122 211 T HN 0.924 nan 8.240 nan 0.000 0.600 212 G N 2.013 110.833 108.800 0.034 0.000 2.432 212 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 212 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 212 G C 1.741 176.682 174.900 0.069 0.000 1.135 212 G CA 0.921 46.083 45.100 0.104 0.000 0.767 212 G HN 0.694 nan 8.290 nan 0.000 0.550 213 S N 0.291 116.020 115.700 0.048 0.000 2.555 213 S HA 0.384 4.855 4.470 0.001 0.000 0.230 213 S C 2.144 176.734 174.600 -0.016 0.000 0.978 213 S CA 1.032 59.331 58.200 0.164 0.000 0.934 213 S CB 0.109 63.478 63.200 0.282 0.000 0.766 213 S HN 0.497 nan 8.310 nan 0.000 0.533 214 A N 0.786 123.406 122.820 -0.334 0.000 2.147 214 A HA 0.724 5.045 4.320 0.001 0.000 0.211 214 A C 2.261 179.781 177.584 -0.106 0.000 1.160 214 A CA 0.626 52.450 52.037 -0.354 0.000 0.781 214 A CB -0.792 17.898 19.000 -0.516 0.000 0.842 214 A HN 0.684 nan 8.150 nan 0.000 0.475 215 A N 0.025 122.763 122.820 -0.136 0.000 1.898 215 A HA 0.176 4.496 4.320 0.001 0.000 0.216 215 A C 2.306 179.784 177.584 -0.176 0.000 1.181 215 A CA 1.795 53.729 52.037 -0.171 0.000 0.620 215 A CB -1.220 17.679 19.000 -0.169 0.000 0.819 215 A HN 0.611 nan 8.150 nan 0.000 0.442 216 G N 0.108 108.856 108.800 -0.086 0.000 2.433 216 G HA2 -0.120 3.841 3.960 0.001 0.000 0.216 216 G HA3 -0.120 3.841 3.960 0.001 0.000 0.216 216 G C -0.270 174.517 174.900 -0.188 0.000 1.186 216 G CA 1.248 46.299 45.100 -0.082 0.000 0.779 216 G HN 0.480 nan 8.290 nan 0.000 0.543 217 P HA -0.079 nan 4.420 nan 0.000 0.216 217 P C 2.004 178.730 177.300 -0.957 0.000 1.150 217 P CA 0.516 63.330 63.100 -0.477 0.000 0.837 217 P CB -0.069 31.511 31.700 -0.200 0.000 0.786 218 L N -0.194 120.454 121.223 -0.958 0.000 2.046 218 L HA -0.121 4.220 4.340 0.001 0.000 0.208 218 L C 2.221 178.551 176.870 -0.901 0.000 1.077 218 L CA 2.088 56.177 54.840 -1.253 0.000 0.747 218 L CB -1.594 39.912 42.059 -0.922 0.000 0.896 218 L HN -0.115 nan 8.230 nan 0.000 0.432 219 A N -0.182 122.270 122.820 -0.613 0.000 1.908 219 A HA -0.228 4.093 4.320 0.001 0.000 0.218 219 A C 2.277 179.543 177.584 -0.529 0.000 1.181 219 A CA 2.268 53.997 52.037 -0.514 0.000 0.627 219 A CB -0.951 17.861 19.000 -0.313 0.000 0.818 219 A HN 0.532 nan 8.150 nan 0.000 0.445 220 I N -1.549 118.757 120.570 -0.439 0.000 2.163 220 I HA -0.304 3.866 4.170 0.001 0.000 0.243 220 I C 2.528 178.343 176.117 -0.504 0.000 1.085 220 I CA 1.964 63.054 61.300 -0.349 0.000 1.347 220 I CB -0.549 37.330 38.000 -0.201 0.000 1.044 220 I HN 0.537 nan 8.210 nan 0.000 0.408 221 H N 1.154 119.775 119.070 -0.749 0.000 2.319 221 H HA -0.152 4.404 4.556 0.001 0.000 0.299 221 H C 2.117 177.068 175.328 -0.629 0.000 1.092 221 H CA 1.838 57.495 56.048 -0.652 0.000 1.302 221 H CB -0.135 29.047 29.762 -0.966 0.000 1.373 221 H HN 0.191 nan 8.280 nan 0.000 0.497 222 L N -0.684 120.040 121.223 -0.833 0.000 2.093 222 L HA -0.090 4.251 4.340 0.001 0.000 0.208 222 L C 2.767 179.211 176.870 -0.710 0.000 1.085 222 L CA 0.913 55.219 54.840 -0.891 0.000 0.755 222 L CB -0.519 40.918 42.059 -1.036 0.000 0.904 222 L HN 0.406 nan 8.230 nan 0.000 0.435 223 A N -0.035 122.323 122.820 -0.770 0.000 1.897 223 A HA -0.146 4.174 4.320 0.001 0.000 0.215 223 A C 2.368 179.520 177.584 -0.720 0.000 1.181 223 A CA 1.029 52.514 52.037 -0.920 0.000 0.620 223 A CB -0.373 17.582 19.000 -1.741 0.000 0.821 223 A HN 0.269 nan 8.150 nan 0.000 0.443 224 R N -0.966 119.159 120.500 -0.625 0.000 2.120 224 R HA -0.093 4.248 4.340 0.001 0.000 0.234 224 R C 0.896 176.815 176.300 -0.634 0.000 1.123 224 R CA 1.320 57.130 56.100 -0.482 0.000 0.975 224 R CB -0.262 29.690 30.300 -0.581 0.000 0.866 224 R HN 0.602 nan 8.270 nan 0.000 0.446 225 H N -1.133 117.679 119.070 -0.430 0.000 2.519 225 H HA 0.185 4.742 4.556 0.001 0.000 0.289 225 H C 1.059 176.212 175.328 -0.293 0.000 1.040 225 H CA 0.658 56.480 56.048 -0.377 0.000 1.165 225 H CB 0.839 30.231 29.762 -0.617 0.000 1.462 225 H HN 0.464 nan 8.280 nan 0.000 0.555 226 G N 1.385 110.062 108.800 -0.206 0.000 2.162 226 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 226 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 226 G C 1.168 176.012 174.900 -0.093 0.000 0.976 226 G CA 0.306 45.340 45.100 -0.109 0.000 0.655 226 G HN 0.330 nan 8.290 nan 0.000 0.533 227 Q N -0.552 119.143 119.800 -0.175 0.000 2.376 227 Q HA 0.340 4.680 4.340 0.001 0.000 0.206 227 Q C 1.666 177.648 176.000 -0.030 0.000 0.921 227 Q CA 1.426 57.196 55.803 -0.055 0.000 0.911 227 Q CB 0.393 29.087 28.738 -0.074 0.000 1.032 227 Q HN 1.047 nan 8.270 nan 0.000 0.510 228 I N -3.102 117.371 120.570 -0.161 0.000 3.191 228 I HA 0.580 4.750 4.170 0.001 0.000 0.313 228 I C -0.672 175.317 176.117 -0.213 0.000 1.193 228 I CA -1.480 59.736 61.300 -0.141 0.000 0.968 228 I CB 2.390 40.286 38.000 -0.172 0.000 1.262 228 I HN -0.356 nan 8.210 nan 0.000 0.456 229 E N 1.757 121.871 120.200 -0.145 0.000 2.343 229 E HA 0.397 4.747 4.350 0.001 0.000 0.269 229 E C -1.255 175.227 176.600 -0.196 0.000 1.047 229 E CA -0.371 55.956 56.400 -0.122 0.000 0.874 229 E CB 0.630 30.314 29.700 -0.026 0.000 1.033 229 E HN 0.388 nan 8.360 nan 0.000 0.409 230 F N 2.634 122.540 119.950 -0.073 0.000 2.629 230 F HA 0.200 4.727 4.527 0.001 0.000 0.377 230 F C 1.931 177.703 175.800 -0.047 0.000 1.101 230 F CA 1.960 59.919 58.000 -0.069 0.000 1.301 230 F CB 0.462 39.427 39.000 -0.057 0.000 1.062 230 F HN 0.698 nan 8.300 nan 0.000 0.583 231 G N 1.894 110.774 108.800 0.133 0.000 2.217 231 G HA2 -0.312 3.649 3.960 0.001 0.000 0.246 231 G HA3 -0.312 3.649 3.960 0.001 0.000 0.246 231 G C 0.267 175.182 174.900 0.025 0.000 0.990 231 G CA 0.053 45.197 45.100 0.075 0.000 0.627 231 G HN 0.694 nan 8.290 nan 0.000 0.522 232 Q N 2.126 121.921 119.800 -0.008 0.000 2.293 232 Q HA 0.461 4.801 4.340 0.001 0.000 0.263 232 Q C -2.080 173.913 176.000 -0.011 0.000 1.002 232 Q CA -1.712 54.084 55.803 -0.012 0.000 0.910 232 Q CB 1.011 29.729 28.738 -0.032 0.000 1.185 232 Q HN 0.306 nan 8.270 nan 0.000 0.401 233 P HA 0.006 nan 4.420 nan 0.000 0.271 233 P C -0.934 176.401 177.300 0.058 0.000 1.216 233 P CA -0.080 63.045 63.100 0.041 0.000 0.776 233 P CB 0.907 32.643 31.700 0.059 0.000 0.881 234 V N -0.295 119.655 119.914 0.061 0.000 2.864 234 V HA 0.573 4.694 4.120 0.001 0.000 0.314 234 V C -0.330 175.822 176.094 0.097 0.000 1.073 234 V CA -1.064 61.290 62.300 0.089 0.000 0.956 234 V CB 2.181 34.033 31.823 0.048 0.000 1.023 234 V HN 0.379 nan 8.190 nan 0.000 0.435 235 E N 2.742 122.995 120.200 0.089 0.000 2.175 235 E HA 0.637 4.988 4.350 0.001 0.000 0.278 235 E C -1.197 175.391 176.600 -0.021 0.000 0.969 235 E CA -0.474 55.902 56.400 -0.041 0.000 0.796 235 E CB 2.261 31.924 29.700 -0.061 0.000 1.104 235 E HN 0.669 nan 8.360 nan 0.000 0.395 236 I N 3.917 124.410 120.570 -0.129 0.000 2.411 236 I HA 0.175 4.345 4.170 0.001 0.000 0.284 236 I C -0.998 175.017 176.117 -0.170 0.000 1.012 236 I CA -0.865 60.382 61.300 -0.088 0.000 1.119 236 I CB 1.099 39.019 38.000 -0.133 0.000 1.261 236 I HN 0.258 nan 8.210 nan 0.000 0.448 237 L N 7.304 128.465 121.223 -0.104 0.000 2.257 237 L HA 0.465 4.806 4.340 0.001 0.000 0.290 237 L C -0.357 176.451 176.870 -0.103 0.000 1.044 237 L CA 0.354 55.121 54.840 -0.121 0.000 0.810 237 L CB 1.089 43.095 42.059 -0.089 0.000 1.193 237 L HN 0.643 nan 8.230 nan 0.000 0.425 238 Q N 3.254 122.971 119.800 -0.139 0.000 2.351 238 Q HA 0.599 4.939 4.340 0.001 0.000 0.273 238 Q C 0.661 176.586 176.000 -0.125 0.000 1.077 238 Q CA -0.055 55.665 55.803 -0.138 0.000 0.843 238 Q CB 1.753 30.377 28.738 -0.190 0.000 1.367 238 Q HN 0.933 nan 8.270 nan 0.000 0.449 239 G N 0.591 109.315 108.800 -0.127 0.000 2.159 239 G HA2 -0.256 3.704 3.960 0.001 0.000 0.256 239 G HA3 -0.256 3.704 3.960 0.001 0.000 0.256 239 G C 0.526 175.378 174.900 -0.080 0.000 0.977 239 G CA 0.414 45.447 45.100 -0.112 0.000 0.652 239 G HN 0.475 nan 8.290 nan 0.000 0.531 240 V N 0.297 120.169 119.914 -0.069 0.000 2.295 240 V HA -0.157 3.964 4.120 0.001 0.000 0.246 240 V C 2.631 178.701 176.094 -0.040 0.000 1.049 240 V CA 2.929 65.199 62.300 -0.050 0.000 1.024 240 V CB -0.436 31.360 31.823 -0.044 0.000 0.648 240 V HN 0.521 nan 8.190 nan 0.000 0.447 241 E N 0.544 120.720 120.200 -0.041 0.000 2.153 241 E HA -0.135 4.215 4.350 0.001 0.000 0.194 241 E C 1.826 178.412 176.600 -0.023 0.000 0.988 241 E CA 1.420 57.803 56.400 -0.028 0.000 0.811 241 E CB -0.385 29.299 29.700 -0.028 0.000 0.746 241 E HN 0.870 nan 8.360 nan 0.000 0.466 242 I N -3.816 116.734 120.570 -0.034 0.000 3.812 242 I HA 0.362 4.533 4.170 0.001 0.000 0.320 242 I C 1.090 177.188 176.117 -0.032 0.000 1.276 242 I CA 0.426 61.708 61.300 -0.029 0.000 1.164 242 I CB -0.084 37.893 38.000 -0.039 0.000 1.009 242 I HN 0.103 nan 8.210 nan 0.000 0.431 243 G N 2.323 111.103 108.800 -0.032 0.000 2.147 243 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 243 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 243 G C 0.179 175.056 174.900 -0.039 0.000 1.005 243 G CA -0.203 44.880 45.100 -0.030 0.000 0.713 243 G HN 0.419 nan 8.290 nan 0.000 0.515 244 R N 0.124 120.594 120.500 -0.049 0.000 2.886 244 R HA 0.274 4.615 4.340 0.001 0.000 0.306 244 R C -2.725 173.542 176.300 -0.056 0.000 1.300 244 R CA -1.739 54.328 56.100 -0.057 0.000 1.441 244 R CB 0.953 31.209 30.300 -0.073 0.000 1.328 244 R HN 0.348 nan 8.270 nan 0.000 0.629 245 P HA 0.074 nan 4.420 nan 0.000 0.267 245 P C -0.550 176.726 177.300 -0.040 0.000 1.205 245 P CA 0.220 63.291 63.100 -0.048 0.000 0.765 245 P CB 1.011 32.690 31.700 -0.035 0.000 0.828 246 S N 2.831 118.493 115.700 -0.064 0.000 2.672 246 S HA 0.399 4.869 4.470 0.001 0.000 0.291 246 S C -0.707 173.818 174.600 -0.126 0.000 1.145 246 S CA -0.533 57.638 58.200 -0.049 0.000 1.013 246 S CB 0.981 64.137 63.200 -0.074 0.000 1.017 246 S HN 0.361 nan 8.310 nan 0.000 0.487 247 L N 4.707 125.871 121.223 -0.098 0.000 2.276 247 L HA 0.612 4.953 4.340 0.001 0.000 0.286 247 L C -0.889 175.769 176.870 -0.354 0.000 1.024 247 L CA -0.187 54.496 54.840 -0.262 0.000 0.826 247 L CB 0.477 42.388 42.059 -0.247 0.000 1.211 247 L HN 0.675 nan 8.230 nan 0.000 0.422 248 M N 5.500 124.782 119.600 -0.531 0.000 2.268 248 M HA 0.436 4.917 4.480 0.001 0.000 0.344 248 M C -1.225 174.825 176.300 -0.416 0.000 1.106 248 M CA -0.219 54.767 55.300 -0.522 0.000 1.010 248 M CB 1.363 33.503 32.600 -0.766 0.000 1.649 248 M HN 0.334 nan 8.290 nan 0.000 0.443 249 F N 1.758 121.741 119.950 0.054 0.000 2.436 249 F HA 0.768 5.296 4.527 0.002 0.000 0.340 249 F C 0.226 176.041 175.800 0.024 0.000 1.113 249 F CA -0.713 57.312 58.000 0.042 0.000 1.022 249 F CB 1.458 40.501 39.000 0.071 0.000 1.128 249 F HN 0.601 nan 8.300 nan 0.000 0.466 250 A N 3.646 126.549 122.820 0.138 0.000 2.475 250 A HA 0.826 5.146 4.320 0.001 0.000 0.301 250 A C -1.274 176.323 177.584 0.021 0.000 1.059 250 A CA -0.849 51.216 52.037 0.047 0.000 0.710 250 A CB 2.046 21.013 19.000 -0.055 0.000 1.288 250 A HN 0.754 nan 8.150 nan 0.000 0.408 251 K N 1.055 121.461 120.400 0.010 0.000 2.535 251 K HA 0.684 5.005 4.320 0.001 0.000 0.251 251 K C -1.360 175.242 176.600 0.003 0.000 0.942 251 K CA -0.354 55.932 56.287 -0.002 0.000 0.798 251 K CB 2.017 34.529 32.500 0.021 0.000 1.267 251 K HN 1.185 nan 8.250 nan 0.000 0.434 252 A N 4.012 126.837 122.820 0.009 0.000 2.291 252 A HA 0.434 4.755 4.320 0.001 0.000 0.311 252 A C -1.031 176.653 177.584 0.166 0.000 1.224 252 A CA -0.628 51.455 52.037 0.076 0.000 0.821 252 A CB 0.735 19.787 19.000 0.087 0.000 1.172 252 A HN 0.807 nan 8.150 nan 0.000 0.494 253 E N 1.113 121.378 120.200 0.108 0.000 2.214 253 E HA 0.659 5.009 4.350 0.001 0.000 0.274 253 E C 0.698 177.311 176.600 0.023 0.000 0.977 253 E CA 0.351 56.802 56.400 0.085 0.000 0.827 253 E CB 1.758 31.482 29.700 0.040 0.000 1.130 253 E HN 1.264 nan 8.360 nan 0.000 0.394 254 G N 1.799 110.577 108.800 -0.037 0.000 2.460 254 G HA2 -0.151 3.810 3.960 0.001 0.000 0.207 254 G HA3 -0.151 3.810 3.960 0.001 0.000 0.207 254 G C -0.999 173.643 174.900 -0.430 0.000 1.170 254 G CA -0.238 44.761 45.100 -0.168 0.000 1.151 254 G HN 0.671 nan 8.290 nan 0.000 0.575 255 R N -0.969 119.179 120.500 -0.586 0.000 2.817 255 R HA 0.813 5.154 4.340 0.001 0.000 0.268 255 R C 1.262 177.111 176.300 -0.751 0.000 1.027 255 R CA 0.290 55.868 56.100 -0.871 0.000 0.928 255 R CB 1.154 31.229 30.300 -0.374 0.000 1.228 255 R HN 1.700 nan 8.270 nan 0.000 0.469 256 A N 0.886 123.362 122.820 -0.574 0.000 1.917 256 A HA -0.227 4.093 4.320 0.001 0.000 0.219 256 A C 1.729 179.380 177.584 0.111 0.000 1.182 256 A CA 1.839 53.845 52.037 -0.052 0.000 0.633 256 A CB -0.737 18.350 19.000 0.145 0.000 0.819 256 A HN 0.867 nan 8.150 nan 0.000 0.448 257 E N -0.697 119.503 120.200 0.001 0.000 2.371 257 E HA -0.056 4.294 4.350 0.001 0.000 0.194 257 E C 0.618 177.202 176.600 -0.026 0.000 1.012 257 E CA 0.719 57.124 56.400 0.009 0.000 0.860 257 E CB -0.079 29.615 29.700 -0.010 0.000 0.811 257 E HN 0.689 nan 8.360 nan 0.000 0.502 258 Q N 0.791 120.555 119.800 -0.060 0.000 3.025 258 Q HA 0.330 4.671 4.340 0.001 0.000 0.216 258 Q C -1.603 174.345 176.000 -0.086 0.000 0.828 258 Q CA -0.154 55.613 55.803 -0.059 0.000 0.806 258 Q CB 0.966 29.666 28.738 -0.062 0.000 1.423 258 Q HN 0.112 nan 8.270 nan 0.000 0.455 259 L N 1.975 123.177 121.223 -0.034 0.000 2.349 259 L HA 0.378 4.718 4.340 0.001 0.000 0.275 259 L C 1.436 178.297 176.870 -0.014 0.000 1.115 259 L CA 0.093 54.918 54.840 -0.025 0.000 0.820 259 L CB 1.185 43.285 42.059 0.067 0.000 1.135 259 L HN 0.730 nan 8.230 nan 0.000 0.445 260 T N -0.710 113.834 114.554 -0.017 0.000 3.023 260 T HA 0.184 4.534 4.350 0.001 0.000 0.249 260 T C 0.694 175.394 174.700 0.000 0.000 1.050 260 T CA -0.136 61.958 62.100 -0.010 0.000 1.088 260 T CB 0.342 69.201 68.868 -0.015 0.000 0.946 260 T HN 0.515 nan 8.240 nan 0.000 0.480 261 R N -0.049 120.458 120.500 0.010 0.000 2.594 261 R HA 0.574 4.914 4.340 0.001 0.000 0.265 261 R C -2.450 173.862 176.300 0.020 0.000 1.070 261 R CA -0.539 55.566 56.100 0.009 0.000 0.909 261 R CB 2.384 32.688 30.300 0.006 0.000 1.243 261 R HN 0.078 nan 8.270 nan 0.000 0.455 262 V N 3.302 123.222 119.914 0.009 0.000 2.340 262 V HA 0.302 4.422 4.120 0.001 0.000 0.277 262 V C -0.450 175.646 176.094 0.003 0.000 1.017 262 V CA -0.605 61.703 62.300 0.014 0.000 0.820 262 V CB 1.220 33.056 31.823 0.022 0.000 1.028 262 V HN 0.697 nan 8.190 nan 0.000 0.436 263 E N 3.534 123.740 120.200 0.010 0.000 2.197 263 E HA 0.646 4.997 4.350 0.001 0.000 0.281 263 E C -1.479 175.150 176.600 0.047 0.000 0.995 263 E CA -0.367 56.040 56.400 0.012 0.000 0.808 263 E CB 1.948 31.655 29.700 0.012 0.000 1.093 263 E HN 0.445 nan 8.360 nan 0.000 0.394 264 V N 3.642 123.600 119.914 0.073 0.000 2.588 264 V HA 0.423 4.544 4.120 0.001 0.000 0.304 264 V C -0.402 175.818 176.094 0.210 0.000 1.042 264 V CA -0.558 61.838 62.300 0.159 0.000 0.877 264 V CB 1.761 33.696 31.823 0.186 0.000 0.996 264 V HN 0.799 nan 8.190 nan 0.000 0.425 265 S N 2.622 118.519 115.700 0.328 0.000 2.627 265 S HA 1.023 5.493 4.470 0.001 0.000 0.283 265 S C -0.418 174.534 174.600 0.586 0.000 1.127 265 S CA -0.197 58.202 58.200 0.331 0.000 0.863 265 S CB 2.428 65.730 63.200 0.171 0.000 1.121 265 S HN 1.530 nan 8.310 nan 0.000 0.479 266 G N 0.769 109.798 108.800 0.382 0.000 2.523 266 G HA2 0.468 4.429 3.960 0.001 0.000 0.291 266 G HA3 0.468 4.429 3.960 0.001 0.000 0.291 266 G C -1.830 173.178 174.900 0.179 0.000 1.450 266 G CA -0.939 44.423 45.100 0.436 0.000 0.790 266 G HN 0.647 nan 8.290 nan 0.000 0.496 267 N N -0.793 118.039 118.700 0.221 0.000 2.408 267 N HA 0.684 5.425 4.740 0.001 0.000 0.260 267 N C 0.251 175.773 175.510 0.020 0.000 1.242 267 N CA 0.528 53.641 53.050 0.106 0.000 0.959 267 N CB 1.700 40.271 38.487 0.141 0.000 1.201 267 N HN 1.026 nan 8.380 nan 0.000 0.511 268 G N -1.298 107.505 108.800 0.004 0.000 2.703 268 G HA2 0.523 4.484 3.960 0.001 0.000 0.294 268 G HA3 0.523 4.484 3.960 0.001 0.000 0.294 268 G C -1.186 173.720 174.900 0.009 0.000 1.451 268 G CA -0.565 44.527 45.100 -0.013 0.000 0.869 268 G HN 0.444 nan 8.290 nan 0.000 0.516 269 V N -1.842 118.087 119.914 0.025 0.000 3.007 269 V HA 0.878 4.998 4.120 0.001 0.000 0.311 269 V C -0.083 176.042 176.094 0.052 0.000 1.120 269 V CA -0.947 61.375 62.300 0.037 0.000 0.980 269 V CB 1.575 33.428 31.823 0.051 0.000 1.033 269 V HN 0.764 nan 8.190 nan 0.000 0.429 270 T N 3.206 117.785 114.554 0.042 0.000 2.794 270 T HA 0.350 4.700 4.350 0.001 0.000 0.296 270 T C 0.172 174.924 174.700 0.087 0.000 0.949 270 T CA 0.329 62.455 62.100 0.043 0.000 1.101 270 T CB 0.837 69.704 68.868 -0.003 0.000 0.905 270 T HN 0.757 nan 8.240 nan 0.000 0.516 271 F N 2.671 122.605 119.950 -0.026 0.000 2.317 271 F HA 0.491 5.018 4.527 0.001 0.000 0.290 271 F C 1.092 176.868 175.800 -0.040 0.000 1.075 271 F CA 0.585 58.572 58.000 -0.022 0.000 1.380 271 F CB 0.044 39.038 39.000 -0.009 0.000 1.093 271 F HN 0.685 nan 8.300 nan 0.000 0.524 272 G N -0.131 108.553 108.800 -0.193 0.000 2.559 272 G HA2 0.499 4.460 3.960 0.001 0.000 0.291 272 G HA3 0.499 4.460 3.960 0.001 0.000 0.291 272 G C -1.843 172.914 174.900 -0.240 0.000 1.424 272 G CA -1.033 43.882 45.100 -0.308 0.000 0.786 272 G HN 0.242 nan 8.290 nan 0.000 0.485 273 R N -0.434 119.887 120.500 -0.299 0.000 2.584 273 R HA 0.680 5.021 4.340 0.001 0.000 0.276 273 R C -0.305 175.761 176.300 -0.389 0.000 1.046 273 R CA 0.091 55.987 56.100 -0.340 0.000 0.906 273 R CB 1.762 31.944 30.300 -0.197 0.000 1.215 273 R HN 1.431 nan 8.270 nan 0.000 0.449 274 G N 0.624 109.092 108.800 -0.553 0.000 2.578 274 G HA2 0.461 4.421 3.960 0.001 0.000 0.302 274 G HA3 0.461 4.421 3.960 0.001 0.000 0.302 274 G C -1.545 173.317 174.900 -0.062 0.000 1.243 274 G CA -0.382 44.536 45.100 -0.303 0.000 0.843 274 G HN 0.460 nan 8.290 nan 0.000 0.486 275 T N 0.539 115.234 114.554 0.235 0.000 2.993 275 T HA 0.563 4.914 4.350 0.001 0.000 0.312 275 T C -0.242 174.685 174.700 0.379 0.000 1.115 275 T CA -0.255 62.045 62.100 0.333 0.000 1.027 275 T CB 1.442 70.414 68.868 0.174 0.000 1.116 275 T HN 0.916 nan 8.240 nan 0.000 0.464 276 I N 0.247 121.046 120.570 0.381 0.000 2.676 276 I HA 0.655 4.825 4.170 0.001 0.000 0.309 276 I C 1.296 177.530 176.117 0.195 0.000 0.990 276 I CA -1.082 60.373 61.300 0.257 0.000 1.168 276 I CB 1.441 39.572 38.000 0.218 0.000 1.343 276 I HN 0.466 nan 8.210 nan 0.000 0.482 277 V N 1.386 121.380 119.914 0.132 0.000 3.623 277 V HA 0.187 4.308 4.120 0.001 0.000 0.271 277 V C 0.341 176.492 176.094 0.095 0.000 1.248 277 V CA 0.396 62.755 62.300 0.098 0.000 1.156 277 V CB -1.430 30.434 31.823 0.068 0.000 0.870 277 V HN 0.693 nan 8.190 nan 0.000 0.453 278 L N 0.000 121.299 121.223 0.127 0.000 2.949 278 L HA 0.000 4.341 4.340 0.001 0.000 0.249 278 L CA 0.000 54.922 54.840 0.136 0.000 0.813 278 L CB 0.000 42.091 42.059 0.053 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502