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 1iec_1_A DATA FIRST_RESID 10 DATA SEQUENCE AVAPVYVGGF LARYDQSPDE AELLLPRDVV EHWLXXXXXX XXXXXXALPL DATA SEQUENCE NINHDDTAVV GHVAAMQSVR DGLFCLGCVT SPRFLEIVRR ASEKSELVSR DATA SEQUENCE GPVSPLQPDK VVEFLSGSYA GLXLSSRXXX XXXXXXXXXX XXXXXFKAVA DATA SEQUENCE LCSVGRRRGT LAVYGRDPEW VTQRFPDLTA ADRDGLRAQW QXXXXXXXXX DATA SEQUENCE XGDPFRSDSY GLLGNSVDAL YIRERLPKLR YDKQLVGVTE RESYVKA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.526 177.584 -0.097 0.000 1.274 10 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 10 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 11 V N 2.264 122.127 119.914 -0.085 0.000 3.241 11 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 11 V C 1.602 177.662 176.094 -0.057 0.000 1.151 11 V CA 1.036 63.289 62.300 -0.078 0.000 1.158 11 V CB -1.258 30.525 31.823 -0.067 0.000 0.764 11 V HN 0.750 nan 8.190 nan 0.000 0.508 12 A N 0.795 123.585 122.820 -0.049 0.000 2.448 12 A HA 0.365 4.685 4.320 -0.000 0.000 0.239 12 A C -1.978 175.579 177.584 -0.045 0.000 1.080 12 A CA -0.764 51.255 52.037 -0.031 0.000 0.779 12 A CB -0.467 18.521 19.000 -0.019 0.000 1.026 12 A HN 0.267 nan 8.150 nan 0.000 0.499 13 P HA 0.282 nan 4.420 nan 0.000 0.268 13 P C -0.982 176.236 177.300 -0.137 0.000 1.208 13 P CA 0.006 63.033 63.100 -0.122 0.000 0.777 13 P CB 0.543 32.140 31.700 -0.171 0.000 0.875 14 V N 3.118 122.922 119.914 -0.184 0.000 2.531 14 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 14 V C -0.679 175.313 176.094 -0.169 0.000 1.034 14 V CA -0.518 61.739 62.300 -0.072 0.000 0.865 14 V CB 1.064 32.910 31.823 0.037 0.000 0.995 14 V HN 0.393 nan 8.190 nan 0.000 0.424 15 Y N 2.920 123.251 120.300 0.052 0.000 2.352 15 Y HA 0.685 5.235 4.550 -0.000 0.000 0.326 15 Y C 0.192 176.104 175.900 0.021 0.000 1.166 15 Y CA -0.478 57.616 58.100 -0.010 0.000 1.182 15 Y CB 1.965 40.368 38.460 -0.094 0.000 1.216 15 Y HN 0.426 nan 8.280 nan 0.000 0.474 16 V N 2.373 122.308 119.914 0.036 0.000 2.638 16 V HA 0.944 5.064 4.120 -0.000 0.000 0.306 16 V C -0.584 175.387 176.094 -0.205 0.000 1.052 16 V CA -0.195 61.975 62.300 -0.217 0.000 0.885 16 V CB 1.538 33.086 31.823 -0.458 0.000 0.999 16 V HN 0.866 nan 8.190 nan 0.000 0.424 17 G N 3.052 111.729 108.800 -0.205 0.000 2.642 17 G HA2 0.926 4.886 3.960 -0.000 0.000 0.293 17 G HA3 0.926 4.886 3.960 -0.000 0.000 0.293 17 G C -0.346 174.260 174.900 -0.489 0.000 1.341 17 G CA -0.283 44.595 45.100 -0.371 0.000 0.916 17 G HN 1.713 nan 8.290 nan 0.000 0.474 18 G N -1.307 106.712 108.800 -1.302 0.000 2.337 18 G HA2 0.441 4.401 3.960 -0.000 0.000 0.298 18 G HA3 0.441 4.401 3.960 -0.000 0.000 0.298 18 G C -1.526 172.710 174.900 -1.108 0.000 1.335 18 G CA -1.013 43.522 45.100 -0.941 0.000 0.875 18 G HN 0.561 nan 8.290 nan 0.000 0.579 19 F N 0.465 120.184 119.950 -0.385 0.000 2.412 19 F HA 0.464 4.991 4.527 -0.000 0.000 0.348 19 F C 1.733 177.413 175.800 -0.200 0.000 1.102 19 F CA -0.454 57.401 58.000 -0.242 0.000 1.196 19 F CB 1.425 40.386 39.000 -0.064 0.000 1.144 19 F HN 0.243 nan 8.300 nan 0.000 0.541 20 L N 2.688 123.876 121.223 -0.059 0.000 2.529 20 L HA 0.383 4.723 4.340 -0.000 0.000 0.223 20 L C 0.505 177.388 176.870 0.021 0.000 1.113 20 L CA 0.138 54.944 54.840 -0.057 0.000 0.861 20 L CB -0.215 41.762 42.059 -0.137 0.000 1.012 20 L HN 0.706 nan 8.230 nan 0.000 0.461 21 A N -0.139 122.714 122.820 0.054 0.000 2.583 21 A HA 0.581 4.901 4.320 -0.000 0.000 0.298 21 A C -1.129 176.402 177.584 -0.088 0.000 1.055 21 A CA -0.689 51.364 52.037 0.026 0.000 0.714 21 A CB 1.216 20.254 19.000 0.063 0.000 1.277 21 A HN -0.031 nan 8.150 nan 0.000 0.406 22 R N 2.008 122.447 120.500 -0.103 0.000 2.337 22 R HA 0.336 4.676 4.340 -0.000 0.000 0.319 22 R C -0.202 176.054 176.300 -0.072 0.000 0.954 22 R CA -0.463 55.510 56.100 -0.211 0.000 0.840 22 R CB 0.678 30.879 30.300 -0.165 0.000 1.164 22 R HN 0.824 nan 8.270 nan 0.000 0.472 23 Y N 1.207 121.532 120.300 0.041 0.000 2.207 23 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 23 Y C 2.036 177.953 175.900 0.030 0.000 1.156 23 Y CA 1.473 59.600 58.100 0.045 0.000 1.182 23 Y CB -0.201 38.288 38.460 0.049 0.000 0.979 23 Y HN 0.565 nan 8.280 nan 0.000 0.521 24 D N -0.254 120.235 120.400 0.148 0.000 2.363 24 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 24 D C 0.207 176.553 176.300 0.076 0.000 1.020 24 D CA 0.191 54.246 54.000 0.093 0.000 0.892 24 D CB -0.125 40.706 40.800 0.052 0.000 0.900 24 D HN 0.240 nan 8.370 nan 0.000 0.531 25 Q N 0.504 120.352 119.800 0.080 0.000 2.278 25 Q HA 0.302 4.642 4.340 -0.000 0.000 0.257 25 Q C -1.140 174.908 176.000 0.081 0.000 0.928 25 Q CA -0.445 55.407 55.803 0.082 0.000 0.932 25 Q CB 1.661 30.446 28.738 0.080 0.000 1.221 25 Q HN -0.040 nan 8.270 nan 0.000 0.434 26 S N 5.207 120.946 115.700 0.065 0.000 2.404 26 S HA 0.525 4.995 4.470 -0.000 0.000 0.309 26 S C -2.245 172.380 174.600 0.041 0.000 1.076 26 S CA -1.418 56.815 58.200 0.054 0.000 1.095 26 S CB 0.171 63.396 63.200 0.043 0.000 0.972 26 S HN 0.519 nan 8.310 nan 0.000 0.484 27 P HA 0.085 nan 4.420 nan 0.000 0.269 27 P C 0.262 177.577 177.300 0.025 0.000 1.211 27 P CA -0.211 62.913 63.100 0.040 0.000 0.781 27 P CB 0.490 32.224 31.700 0.056 0.000 0.877 28 D N -0.008 120.401 120.400 0.016 0.000 2.149 28 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 28 D C 0.041 176.351 176.300 0.017 0.000 0.967 28 D CA 1.196 55.201 54.000 0.009 0.000 0.848 28 D CB -0.579 40.220 40.800 -0.001 0.000 0.998 28 D HN 0.288 nan 8.370 nan 0.000 0.474 29 E N -0.405 119.809 120.200 0.023 0.000 2.227 29 E HA 0.566 4.916 4.350 -0.000 0.000 0.282 29 E C 0.683 177.304 176.600 0.034 0.000 1.015 29 E CA -0.091 56.325 56.400 0.026 0.000 0.823 29 E CB 1.679 31.395 29.700 0.026 0.000 1.081 29 E HN 0.155 nan 8.360 nan 0.000 0.396 30 A N 3.898 126.738 122.820 0.032 0.000 1.978 30 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 30 A C 1.694 179.307 177.584 0.048 0.000 1.170 30 A CA 1.931 53.991 52.037 0.038 0.000 0.636 30 A CB -0.621 18.398 19.000 0.032 0.000 0.810 30 A HN 0.786 nan 8.150 nan 0.000 0.448 31 E N 0.080 120.307 120.200 0.044 0.000 2.265 31 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 31 E C 1.308 177.949 176.600 0.068 0.000 0.996 31 E CA 1.062 57.492 56.400 0.051 0.000 0.832 31 E CB -0.419 29.303 29.700 0.037 0.000 0.756 31 E HN 0.610 nan 8.360 nan 0.000 0.491 32 L N 1.125 122.389 121.223 0.068 0.000 2.611 32 L HA 0.216 4.556 4.340 -0.000 0.000 0.229 32 L C 0.604 177.538 176.870 0.106 0.000 1.137 32 L CA -0.344 54.547 54.840 0.085 0.000 0.901 32 L CB -0.101 42.001 42.059 0.071 0.000 1.098 32 L HN 0.155 nan 8.230 nan 0.000 0.456 33 L N 1.758 123.042 121.223 0.102 0.000 2.462 33 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 33 L C -0.345 176.617 176.870 0.154 0.000 1.166 33 L CA 0.109 55.016 54.840 0.113 0.000 0.880 33 L CB 0.897 43.008 42.059 0.086 0.000 1.142 33 L HN 0.077 nan 8.230 nan 0.000 0.473 34 L N 7.008 128.341 121.223 0.184 0.000 2.489 34 L HA 0.490 4.830 4.340 -0.000 0.000 0.257 34 L C -2.396 174.625 176.870 0.251 0.000 1.215 34 L CA -1.190 53.798 54.840 0.247 0.000 0.915 34 L CB 0.959 43.199 42.059 0.302 0.000 1.146 34 L HN 0.270 nan 8.230 nan 0.000 0.494 35 P HA 0.210 nan 4.420 nan 0.000 0.271 35 P C 0.515 177.718 177.300 -0.161 0.000 1.233 35 P CA -0.240 62.852 63.100 -0.014 0.000 0.789 35 P CB 0.712 32.380 31.700 -0.054 0.000 0.951 36 R N 1.803 121.977 120.500 -0.543 0.000 2.073 36 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 36 R C 1.679 177.819 176.300 -0.267 0.000 1.134 36 R CA 2.181 57.844 56.100 -0.729 0.000 0.952 36 R CB -0.717 29.065 30.300 -0.864 0.000 0.850 36 R HN 0.646 nan 8.270 nan 0.000 0.433 37 D N 0.568 120.838 120.400 -0.218 0.000 2.149 37 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 37 D C 1.868 178.053 176.300 -0.193 0.000 0.990 37 D CA 1.798 55.700 54.000 -0.164 0.000 0.839 37 D CB -0.528 40.176 40.800 -0.161 0.000 0.948 37 D HN 0.307 nan 8.370 nan 0.000 0.460 38 V N -0.329 119.433 119.914 -0.254 0.000 2.358 38 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 38 V C 2.699 178.523 176.094 -0.450 0.000 1.047 38 V CA 1.434 63.416 62.300 -0.530 0.000 1.035 38 V CB -1.017 30.499 31.823 -0.513 0.000 0.658 38 V HN 0.127 nan 8.190 nan 0.000 0.452 39 V N 0.997 120.923 119.914 0.020 0.000 2.261 39 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 39 V C 2.829 179.093 176.094 0.284 0.000 1.047 39 V CA 2.611 65.146 62.300 0.392 0.000 1.015 39 V CB -0.947 31.139 31.823 0.439 0.000 0.642 39 V HN 0.626 nan 8.190 nan 0.000 0.446 40 E N -0.582 119.695 120.200 0.129 0.000 2.110 40 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 40 E C 2.169 178.829 176.600 0.099 0.000 0.988 40 E CA 1.504 57.971 56.400 0.112 0.000 0.804 40 E CB -0.267 29.463 29.700 0.050 0.000 0.745 40 E HN 0.753 nan 8.360 nan 0.000 0.458 41 H N -0.265 118.740 119.070 -0.109 0.000 2.389 41 H HA -0.140 4.415 4.556 -0.000 0.000 0.299 41 H C 1.418 176.726 175.328 -0.033 0.000 1.081 41 H CA 1.435 57.388 56.048 -0.159 0.000 1.345 41 H CB -0.086 29.454 29.762 -0.370 0.000 1.393 41 H HN 0.215 nan 8.280 nan 0.000 0.520 42 W N -0.039 121.182 121.300 -0.130 0.000 2.584 42 W HA 0.114 4.774 4.660 -0.000 0.000 0.264 42 W C 0.394 176.898 176.519 -0.024 0.000 1.264 42 W CA -0.159 57.053 57.345 -0.221 0.000 1.306 42 W CB -0.687 28.562 29.460 -0.350 0.000 1.110 42 W HN 0.120 nan 8.180 nan 0.000 0.606 57 L N 3.243 124.513 121.223 0.077 0.000 2.455 57 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 57 L C -1.675 175.232 176.870 0.062 0.000 1.174 57 L CA -1.244 53.631 54.840 0.058 0.000 0.869 57 L CB 0.585 42.671 42.059 0.044 0.000 1.130 57 L HN 0.531 nan 8.230 nan 0.000 0.474 58 P HA 0.105 nan 4.420 nan 0.000 0.274 58 P C -0.967 176.331 177.300 -0.005 0.000 1.231 58 P CA -0.562 62.559 63.100 0.035 0.000 0.790 58 P CB 1.484 33.195 31.700 0.018 0.000 0.951 59 L N 3.281 124.486 121.223 -0.031 0.000 2.298 59 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 59 L C -0.089 176.707 176.870 -0.124 0.000 1.013 59 L CA -0.185 54.601 54.840 -0.091 0.000 0.824 59 L CB 0.296 42.284 42.059 -0.118 0.000 1.221 59 L HN 0.459 nan 8.230 nan 0.000 0.418 60 N N 4.526 123.138 118.700 -0.146 0.000 2.701 60 N HA 0.534 5.274 4.740 -0.000 0.000 0.290 60 N C -1.258 174.104 175.510 -0.247 0.000 1.338 60 N CA -0.780 52.168 53.050 -0.170 0.000 0.799 60 N CB 1.000 39.425 38.487 -0.102 0.000 1.491 60 N HN 0.231 nan 8.380 nan 0.000 0.540 61 I N 1.090 121.518 120.570 -0.237 0.000 2.297 61 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 61 I C 0.706 176.716 176.117 -0.178 0.000 1.033 61 I CA 0.000 61.126 61.300 -0.290 0.000 1.253 61 I CB -0.632 37.213 38.000 -0.258 0.000 1.396 61 I HN 0.910 nan 8.210 nan 0.000 0.476 62 N N 5.485 124.061 118.700 -0.207 0.000 2.716 62 N HA -0.256 4.484 4.740 -0.000 0.000 0.250 62 N C 0.006 175.475 175.510 -0.069 0.000 1.033 62 N CA 0.860 53.827 53.050 -0.138 0.000 0.727 62 N CB -0.818 37.684 38.487 0.024 0.000 0.950 62 N HN 0.873 nan 8.380 nan 0.000 0.541 63 H N -2.557 116.502 119.070 -0.018 0.000 3.080 63 H HA -0.187 4.369 4.556 -0.000 0.000 0.254 63 H C -0.535 174.782 175.328 -0.019 0.000 1.179 63 H CA 1.121 57.160 56.048 -0.015 0.000 1.144 63 H CB -0.932 28.831 29.762 0.001 0.000 1.261 63 H HN 0.391 nan 8.280 nan 0.000 0.333 64 D N 1.273 121.698 120.400 0.042 0.000 2.428 64 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 64 D C 0.534 176.818 176.300 -0.026 0.000 1.123 64 D CA -0.451 53.555 54.000 0.011 0.000 0.869 64 D CB 0.503 41.300 40.800 -0.006 0.000 1.032 64 D HN 0.386 nan 8.370 nan 0.000 0.506 65 D N 1.234 121.625 120.400 -0.015 0.000 2.379 65 D HA -0.127 4.513 4.640 -0.000 0.000 0.243 65 D C 1.151 177.411 176.300 -0.066 0.000 1.088 65 D CA 0.410 54.391 54.000 -0.032 0.000 0.925 65 D CB -0.399 40.393 40.800 -0.014 0.000 0.888 65 D HN 0.313 nan 8.370 nan 0.000 0.529 66 T N -4.538 109.956 114.554 -0.100 0.000 3.092 66 T HA 0.520 4.869 4.350 -0.000 0.000 0.258 66 T C 0.950 175.467 174.700 -0.304 0.000 1.031 66 T CA -0.152 61.852 62.100 -0.160 0.000 0.925 66 T CB 0.293 69.076 68.868 -0.142 0.000 1.036 66 T HN 0.173 nan 8.240 nan 0.000 0.544 67 A N 1.011 123.693 122.820 -0.230 0.000 2.812 67 A HA 0.659 4.979 4.320 -0.000 0.000 0.294 67 A C 0.087 177.660 177.584 -0.018 0.000 1.014 67 A CA -0.442 51.444 52.037 -0.252 0.000 1.024 67 A CB 0.153 19.087 19.000 -0.110 0.000 1.162 67 A HN 0.347 nan 8.150 nan 0.000 0.511 68 V N 1.222 121.128 119.914 -0.014 0.000 2.572 68 V HA 0.125 4.245 4.120 -0.000 0.000 0.291 68 V C 1.487 177.612 176.094 0.050 0.000 1.039 68 V CA 0.908 63.206 62.300 -0.005 0.000 1.055 68 V CB 1.229 33.052 31.823 0.000 0.000 0.969 68 V HN 0.725 nan 8.190 nan 0.000 0.482 69 V N 1.605 121.443 119.914 -0.127 0.000 3.604 69 V HA 0.797 4.916 4.120 -0.000 0.000 0.277 69 V C 0.620 176.641 176.094 -0.122 0.000 1.399 69 V CA 0.944 63.091 62.300 -0.254 0.000 1.034 69 V CB 0.081 31.393 31.823 -0.852 0.000 0.824 69 V HN 1.025 nan 8.190 nan 0.000 0.439 70 G N 0.290 109.048 108.800 -0.071 0.000 2.474 70 G HA2 0.511 4.471 3.960 -0.000 0.000 0.234 70 G HA3 0.511 4.471 3.960 -0.000 0.000 0.234 70 G C -1.331 173.601 174.900 0.053 0.000 1.204 70 G CA -0.004 45.088 45.100 -0.012 0.000 0.939 70 G HN 1.027 nan 8.290 nan 0.000 0.491 71 H N -1.534 117.510 119.070 -0.043 0.000 3.037 71 H HA 0.642 5.198 4.556 -0.000 0.000 0.355 71 H C -1.360 173.959 175.328 -0.015 0.000 1.263 71 H CA -0.755 55.279 56.048 -0.024 0.000 1.129 71 H CB 1.167 30.928 29.762 -0.001 0.000 1.861 71 H HN 0.507 nan 8.280 nan 0.000 0.546 72 V N 1.573 121.496 119.914 0.016 0.000 2.508 72 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 72 V C 1.307 177.458 176.094 0.095 0.000 1.041 72 V CA 0.603 62.891 62.300 -0.020 0.000 1.016 72 V CB 0.509 32.331 31.823 -0.003 0.000 0.984 72 V HN 0.975 nan 8.190 nan 0.000 0.478 73 A N 4.075 126.928 122.820 0.055 0.000 2.220 73 A HA 0.772 5.092 4.320 -0.000 0.000 0.211 73 A C 0.844 178.566 177.584 0.230 0.000 1.176 73 A CA 0.704 52.871 52.037 0.215 0.000 0.834 73 A CB 0.198 19.354 19.000 0.260 0.000 0.868 73 A HN 1.312 nan 8.150 nan 0.000 0.488 74 A N -0.948 121.966 122.820 0.157 0.000 2.590 74 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 74 A C -1.158 176.472 177.584 0.076 0.000 1.050 74 A CA -0.318 51.810 52.037 0.151 0.000 0.697 74 A CB 0.642 19.798 19.000 0.260 0.000 1.277 74 A HN 0.163 nan 8.150 nan 0.000 0.411 75 M N 1.253 120.894 119.600 0.069 0.000 2.324 75 M HA 0.496 4.976 4.480 -0.000 0.000 0.288 75 M C -1.109 175.231 176.300 0.066 0.000 1.097 75 M CA -0.396 54.921 55.300 0.029 0.000 0.928 75 M CB 2.536 35.131 32.600 -0.009 0.000 1.648 75 M HN 0.801 nan 8.290 nan 0.000 0.460 76 Q N 1.447 121.290 119.800 0.072 0.000 2.285 76 Q HA 0.468 4.808 4.340 -0.000 0.000 0.269 76 Q C -1.299 174.758 176.000 0.096 0.000 1.030 76 Q CA -0.218 55.632 55.803 0.079 0.000 0.788 76 Q CB 2.503 31.274 28.738 0.054 0.000 1.266 76 Q HN 0.639 nan 8.270 nan 0.000 0.438 77 S N 3.312 119.091 115.700 0.131 0.000 2.465 77 S HA 0.669 5.139 4.470 -0.000 0.000 0.279 77 S C -0.207 174.504 174.600 0.185 0.000 1.201 77 S CA -0.206 58.116 58.200 0.204 0.000 1.053 77 S CB -0.241 63.107 63.200 0.246 0.000 0.953 77 S HN 0.563 nan 8.310 nan 0.000 0.488 78 V N 3.912 123.953 119.914 0.212 0.000 3.229 78 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 78 V C 1.578 177.818 176.094 0.243 0.000 1.206 78 V CA -0.987 61.420 62.300 0.179 0.000 1.051 78 V CB 0.931 32.829 31.823 0.124 0.000 1.183 78 V HN 0.887 nan 8.190 nan 0.000 0.466 79 R N -0.201 120.405 120.500 0.177 0.000 2.136 79 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 79 R C 1.517 177.941 176.300 0.206 0.000 1.131 79 R CA 2.826 59.027 56.100 0.169 0.000 0.937 79 R CB -0.385 29.977 30.300 0.102 0.000 0.863 79 R HN 0.926 nan 8.270 nan 0.000 0.435 80 D N -1.045 119.436 120.400 0.135 0.000 2.349 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.215 80 D C 0.762 176.935 176.300 -0.211 0.000 1.016 80 D CA 1.104 55.097 54.000 -0.013 0.000 0.870 80 D CB 1.040 41.737 40.800 -0.172 0.000 0.917 80 D HN 0.518 nan 8.370 nan 0.000 0.524 81 G N 0.217 108.901 108.800 -0.193 0.000 2.344 81 G HA2 0.204 4.164 3.960 -0.000 0.000 0.282 81 G HA3 0.204 4.164 3.960 -0.000 0.000 0.282 81 G C -2.086 172.699 174.900 -0.190 0.000 1.281 81 G CA -0.909 43.703 45.100 -0.814 0.000 0.877 81 G HN 0.077 nan 8.290 nan 0.000 0.494 82 L N 1.037 122.192 121.223 -0.113 0.000 2.264 82 L HA 0.821 5.161 4.340 -0.000 0.000 0.287 82 L C -0.881 175.955 176.870 -0.057 0.000 1.039 82 L CA -1.038 53.819 54.840 0.029 0.000 0.829 82 L CB 0.359 42.437 42.059 0.031 0.000 1.211 82 L HN 0.499 nan 8.230 nan 0.000 0.427 83 F N 6.007 125.752 119.950 -0.341 0.000 2.422 83 F HA 0.658 5.185 4.527 -0.000 0.000 0.333 83 F C 0.083 175.646 175.800 -0.394 0.000 1.095 83 F CA -0.368 57.239 58.000 -0.655 0.000 1.038 83 F CB 1.065 39.501 39.000 -0.940 0.000 1.156 83 F HN 0.790 nan 8.300 nan 0.000 0.483 84 C N 7.297 126.025 119.300 -0.954 0.000 3.090 84 C HA 0.821 5.281 4.460 -0.000 0.000 0.305 84 C C -2.119 172.519 174.990 -0.587 0.000 1.292 84 C CA -0.977 57.739 59.018 -0.503 0.000 1.482 84 C CB 1.370 28.891 27.740 -0.364 0.000 1.897 84 C HN 0.922 nan 8.230 nan 0.000 0.469 85 L N 2.859 123.959 121.223 -0.204 0.000 2.409 85 L HA 0.829 5.169 4.340 -0.000 0.000 0.272 85 L C 0.080 176.908 176.870 -0.070 0.000 0.980 85 L CA 0.464 55.233 54.840 -0.118 0.000 0.826 85 L CB 1.178 43.263 42.059 0.043 0.000 1.268 85 L HN 1.278 nan 8.230 nan 0.000 0.407 86 G N 2.742 111.482 108.800 -0.099 0.000 2.600 86 G HA2 0.583 4.543 3.960 -0.000 0.000 0.303 86 G HA3 0.583 4.543 3.960 -0.000 0.000 0.303 86 G C -1.595 173.209 174.900 -0.160 0.000 1.253 86 G CA -0.409 44.607 45.100 -0.139 0.000 0.974 86 G HN 0.671 nan 8.290 nan 0.000 0.483 87 C N 0.964 120.050 119.300 -0.357 0.000 2.397 87 C HA 0.611 5.071 4.460 -0.000 0.000 0.325 87 C C -0.247 174.532 174.990 -0.353 0.000 1.201 87 C CA -0.450 58.267 59.018 -0.503 0.000 1.377 87 C CB 0.210 27.588 27.740 -0.603 0.000 2.038 87 C HN 0.509 nan 8.230 nan 0.000 0.457 88 V N 6.818 126.587 119.914 -0.242 0.000 2.389 88 V HA 0.326 4.446 4.120 -0.000 0.000 0.264 88 V C 1.329 177.370 176.094 -0.088 0.000 1.049 88 V CA 0.666 62.907 62.300 -0.099 0.000 0.932 88 V CB 1.082 32.932 31.823 0.046 0.000 1.011 88 V HN 1.034 nan 8.190 nan 0.000 0.475 89 T N -0.179 114.349 114.554 -0.043 0.000 2.959 89 T HA 0.080 4.430 4.350 -0.000 0.000 0.254 89 T C 1.049 175.762 174.700 0.022 0.000 1.003 89 T CA 0.412 62.505 62.100 -0.011 0.000 0.950 89 T CB 0.270 69.155 68.868 0.028 0.000 1.090 89 T HN 0.501 nan 8.240 nan 0.000 0.503 90 S N 3.473 119.196 115.700 0.038 0.000 2.571 90 S HA 0.154 4.623 4.470 -0.000 0.000 0.297 90 S C -1.460 173.161 174.600 0.036 0.000 1.234 90 S CA -0.996 57.236 58.200 0.054 0.000 1.120 90 S CB 0.668 63.903 63.200 0.058 0.000 0.923 90 S HN 0.136 nan 8.310 nan 0.000 0.504 91 P HA -0.071 nan 4.420 nan 0.000 0.216 91 P C 1.550 178.833 177.300 -0.028 0.000 1.153 91 P CA 0.687 63.782 63.100 -0.008 0.000 0.848 91 P CB 0.114 31.816 31.700 0.004 0.000 0.787 92 R N -0.753 119.756 120.500 0.015 0.000 2.083 92 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 92 R C 2.099 178.328 176.300 -0.119 0.000 1.137 92 R CA 1.594 57.707 56.100 0.022 0.000 0.951 92 R CB -1.625 28.785 30.300 0.183 0.000 0.851 92 R HN 0.072 nan 8.270 nan 0.000 0.434 93 F N 0.106 119.767 119.950 -0.481 0.000 2.102 93 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 93 F C 1.611 177.170 175.800 -0.402 0.000 1.105 93 F CA 1.258 58.778 58.000 -0.799 0.000 1.239 93 F CB -0.286 38.101 39.000 -1.021 0.000 0.991 93 F HN 0.008 nan 8.300 nan 0.000 0.474 94 L N 0.509 121.541 121.223 -0.319 0.000 2.083 94 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 94 L C 2.407 179.074 176.870 -0.338 0.000 1.083 94 L CA 1.990 56.619 54.840 -0.352 0.000 0.752 94 L CB -1.687 40.277 42.059 -0.157 0.000 0.899 94 L HN 0.276 nan 8.230 nan 0.000 0.433 95 E N 0.565 120.615 120.200 -0.249 0.000 2.072 95 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 95 E C 2.223 178.666 176.600 -0.262 0.000 0.985 95 E CA 1.194 57.470 56.400 -0.208 0.000 0.801 95 E CB -0.212 29.410 29.700 -0.130 0.000 0.750 95 E HN 0.446 nan 8.360 nan 0.000 0.452 96 I N -0.259 120.131 120.570 -0.299 0.000 2.163 96 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 96 I C 2.263 178.116 176.117 -0.440 0.000 1.085 96 I CA 0.940 62.055 61.300 -0.308 0.000 1.347 96 I CB -0.288 37.559 38.000 -0.256 0.000 1.044 96 I HN 0.052 nan 8.210 nan 0.000 0.408 97 V N 0.768 120.325 119.914 -0.595 0.000 2.343 97 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 97 V C 2.649 178.389 176.094 -0.591 0.000 1.051 97 V CA 1.848 63.730 62.300 -0.696 0.000 1.036 97 V CB -0.790 30.610 31.823 -0.706 0.000 0.654 97 V HN 0.412 nan 8.190 nan 0.000 0.451 98 R N 0.099 120.350 120.500 -0.415 0.000 2.080 98 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 98 R C 2.585 178.703 176.300 -0.304 0.000 1.137 98 R CA 1.967 57.882 56.100 -0.308 0.000 0.943 98 R CB -0.238 29.927 30.300 -0.226 0.000 0.846 98 R HN 0.451 nan 8.270 nan 0.000 0.431 99 R N -0.188 120.139 120.500 -0.288 0.000 2.091 99 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 99 R C 2.366 178.488 176.300 -0.297 0.000 1.136 99 R CA 1.541 57.494 56.100 -0.245 0.000 0.959 99 R CB -0.435 29.742 30.300 -0.206 0.000 0.856 99 R HN 0.288 nan 8.270 nan 0.000 0.437 100 A N 1.274 123.828 122.820 -0.443 0.000 1.902 100 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 100 A C 2.268 179.540 177.584 -0.520 0.000 1.181 100 A CA 1.920 53.636 52.037 -0.536 0.000 0.623 100 A CB -0.706 17.765 19.000 -0.881 0.000 0.818 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 S N 0.194 115.525 115.700 -0.615 0.000 2.400 101 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 101 S C 1.489 176.000 174.600 -0.149 0.000 1.025 101 S CA 1.626 59.642 58.200 -0.306 0.000 0.993 101 S CB -0.570 62.487 63.200 -0.239 0.000 0.808 101 S HN 0.680 nan 8.310 nan 0.000 0.478 102 E N 0.660 120.759 120.200 -0.168 0.000 2.418 102 E HA 0.049 4.399 4.350 -0.000 0.000 0.197 102 E C 0.832 177.383 176.600 -0.081 0.000 1.026 102 E CA 0.533 56.868 56.400 -0.109 0.000 0.862 102 E CB 0.115 29.749 29.700 -0.111 0.000 0.799 102 E HN 0.352 nan 8.360 nan 0.000 0.518 103 K N 0.534 120.880 120.400 -0.090 0.000 2.593 103 K HA 0.181 4.501 4.320 -0.000 0.000 0.208 103 K C -0.282 176.307 176.600 -0.018 0.000 1.051 103 K CA -0.023 56.231 56.287 -0.055 0.000 1.111 103 K CB 1.189 33.650 32.500 -0.065 0.000 0.849 103 K HN -0.134 nan 8.250 nan 0.000 0.479 104 S N 0.636 116.336 115.700 0.000 0.000 2.456 104 S HA 0.197 4.667 4.470 -0.000 0.000 0.316 104 S C 0.963 175.576 174.600 0.021 0.000 1.089 104 S CA -0.490 57.738 58.200 0.045 0.000 1.101 104 S CB 1.713 64.992 63.200 0.131 0.000 0.995 104 S HN 0.301 nan 8.310 nan 0.000 0.468 105 E N 3.145 123.353 120.200 0.014 0.000 2.072 105 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 105 E C 1.713 178.316 176.600 0.005 0.000 0.985 105 E CA 0.929 57.332 56.400 0.005 0.000 0.801 105 E CB -0.045 29.656 29.700 0.001 0.000 0.750 105 E HN 0.732 nan 8.360 nan 0.000 0.452 106 L N 0.351 121.577 121.223 0.005 0.000 2.012 106 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 106 L C 2.224 179.099 176.870 0.009 0.000 1.073 106 L CA 1.464 56.303 54.840 -0.001 0.000 0.748 106 L CB -0.509 41.538 42.059 -0.020 0.000 0.891 106 L HN 0.026 nan 8.230 nan 0.000 0.431 107 V N -0.908 119.018 119.914 0.020 0.000 2.295 107 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 107 V C 2.574 178.676 176.094 0.012 0.000 1.049 107 V CA 1.913 64.226 62.300 0.023 0.000 1.024 107 V CB -0.797 31.052 31.823 0.043 0.000 0.648 107 V HN 0.521 nan 8.190 nan 0.000 0.447 108 S N -0.487 115.217 115.700 0.007 0.000 2.400 108 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 108 S C 2.026 176.629 174.600 0.006 0.000 1.025 108 S CA 1.479 59.680 58.200 0.001 0.000 0.993 108 S CB -0.365 62.833 63.200 -0.003 0.000 0.808 108 S HN 0.562 nan 8.310 nan 0.000 0.478 109 R N 0.780 121.285 120.500 0.010 0.000 2.152 109 R HA 0.127 4.466 4.340 -0.000 0.000 0.232 109 R C 1.411 177.724 176.300 0.021 0.000 1.117 109 R CA 0.519 56.626 56.100 0.012 0.000 0.981 109 R CB -0.480 29.826 30.300 0.011 0.000 0.870 109 R HN 0.451 nan 8.270 nan 0.000 0.451 110 G N 0.649 109.467 108.800 0.030 0.000 2.828 110 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.463 110 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.463 110 G C -2.537 172.407 174.900 0.074 0.000 1.394 110 G CA -0.572 44.558 45.100 0.051 0.000 0.862 110 G HN 0.097 nan 8.290 nan 0.000 0.540 111 P HA 0.566 nan 4.420 nan 0.000 0.317 111 P C -0.023 177.303 177.300 0.043 0.000 1.307 111 P CA -0.440 62.724 63.100 0.106 0.000 0.749 111 P CB 0.683 32.482 31.700 0.165 0.000 1.377 112 V N 0.380 120.302 119.914 0.013 0.000 2.498 112 V HA 0.046 4.166 4.120 -0.000 0.000 0.279 112 V C 2.143 178.232 176.094 -0.007 0.000 1.048 112 V CA 0.740 63.040 62.300 -0.000 0.000 0.967 112 V CB 0.017 31.834 31.823 -0.010 0.000 0.988 112 V HN 0.927 nan 8.190 nan 0.000 0.473 113 S N 5.863 121.562 115.700 -0.001 0.000 2.396 113 S HA -0.286 4.184 4.470 -0.000 0.000 0.476 113 S C 0.479 175.077 174.600 -0.003 0.000 1.048 113 S CA 2.828 61.027 58.200 -0.002 0.000 2.784 113 S CB -1.561 61.637 63.200 -0.003 0.000 2.036 113 S HN 0.926 nan 8.310 nan 0.000 0.520 114 P HA -0.019 nan 4.420 nan 0.000 0.210 114 P C 0.756 178.048 177.300 -0.013 0.000 1.185 114 P CA 0.992 64.089 63.100 -0.004 0.000 0.924 114 P CB -0.571 31.130 31.700 0.002 0.000 0.786 115 L N 0.802 122.002 121.223 -0.039 0.000 2.554 115 L HA -0.059 4.281 4.340 -0.000 0.000 0.293 115 L C 1.214 178.078 176.870 -0.010 0.000 1.252 115 L CA 0.117 54.910 54.840 -0.080 0.000 0.862 115 L CB -0.560 41.340 42.059 -0.266 0.000 1.113 115 L HN 0.267 nan 8.230 nan 0.000 0.510 116 Q N 2.737 122.550 119.800 0.022 0.000 2.230 116 Q HA 0.490 4.830 4.340 -0.000 0.000 0.248 116 Q C -2.557 173.524 176.000 0.134 0.000 0.915 116 Q CA -2.043 53.792 55.803 0.053 0.000 0.900 116 Q CB 0.714 29.464 28.738 0.019 0.000 1.229 116 Q HN 0.297 nan 8.270 nan 0.000 0.439 117 P HA 0.002 nan 4.420 nan 0.000 0.267 117 P C -1.092 176.218 177.300 0.018 0.000 1.200 117 P CA 0.311 63.460 63.100 0.082 0.000 0.772 117 P CB 0.405 32.124 31.700 0.032 0.000 0.855 118 D N 1.906 122.266 120.400 -0.068 0.000 2.445 118 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 118 D C 0.610 176.786 176.300 -0.207 0.000 1.315 118 D CA -0.320 53.570 54.000 -0.185 0.000 0.924 118 D CB 0.546 41.134 40.800 -0.353 0.000 1.447 118 D HN 0.081 nan 8.370 nan 0.000 0.532 119 K N 0.297 120.621 120.400 -0.128 0.000 2.059 119 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 119 K C 1.831 178.362 176.600 -0.116 0.000 1.050 119 K CA 1.421 57.645 56.287 -0.104 0.000 0.927 119 K CB 0.233 32.676 32.500 -0.095 0.000 0.714 119 K HN 0.204 nan 8.250 nan 0.000 0.447 120 V N 0.840 120.662 119.914 -0.153 0.000 2.307 120 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 120 V C 2.272 178.264 176.094 -0.170 0.000 1.045 120 V CA 1.477 63.681 62.300 -0.160 0.000 1.024 120 V CB -0.231 31.485 31.823 -0.178 0.000 0.651 120 V HN 0.109 nan 8.190 nan 0.000 0.449 121 V N -0.174 119.593 119.914 -0.246 0.000 2.407 121 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 121 V C 2.390 178.291 176.094 -0.321 0.000 1.055 121 V CA 1.997 64.109 62.300 -0.314 0.000 1.049 121 V CB -0.600 30.932 31.823 -0.486 0.000 0.662 121 V HN 0.628 nan 8.190 nan 0.000 0.455 122 E N -0.829 119.195 120.200 -0.293 0.000 2.107 122 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 122 E C 2.027 178.563 176.600 -0.106 0.000 0.982 122 E CA 1.254 57.562 56.400 -0.154 0.000 0.809 122 E CB -0.167 29.483 29.700 -0.083 0.000 0.756 122 E HN 0.632 nan 8.360 nan 0.000 0.459 123 F N 1.484 121.303 119.950 -0.218 0.000 2.146 123 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 123 F C 1.909 177.545 175.800 -0.273 0.000 1.096 123 F CA 1.162 59.032 58.000 -0.218 0.000 1.275 123 F CB -0.056 38.813 39.000 -0.217 0.000 1.008 123 F HN -0.095 nan 8.300 nan 0.000 0.480 124 L N -0.668 120.418 121.223 -0.228 0.000 2.083 124 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 124 L C 2.489 179.006 176.870 -0.589 0.000 1.083 124 L CA 1.452 56.021 54.840 -0.452 0.000 0.752 124 L CB -0.916 40.694 42.059 -0.748 0.000 0.899 124 L HN 0.084 nan 8.230 nan 0.000 0.433 125 S N -0.054 115.410 115.700 -0.394 0.000 2.383 125 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 125 S C 1.985 176.544 174.600 -0.068 0.000 1.026 125 S CA 1.201 59.395 58.200 -0.010 0.000 0.981 125 S CB -0.483 62.800 63.200 0.139 0.000 0.818 125 S HN 0.608 nan 8.310 nan 0.000 0.472 126 G N 1.074 109.736 108.800 -0.231 0.000 2.394 126 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 126 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 126 G C 1.547 176.199 174.900 -0.412 0.000 1.176 126 G CA 0.888 45.821 45.100 -0.277 0.000 0.786 126 G HN 0.529 nan 8.290 nan 0.000 0.533 127 S N -0.368 114.888 115.700 -0.741 0.000 2.377 127 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 127 S C 0.411 174.478 174.600 -0.888 0.000 1.030 127 S CA 0.525 58.118 58.200 -1.011 0.000 0.970 127 S CB -0.191 61.994 63.200 -1.692 0.000 0.830 127 S HN 0.450 nan 8.310 nan 0.000 0.473 128 Y N 0.424 120.677 120.300 -0.078 0.000 2.747 128 Y HA 0.593 5.143 4.550 -0.000 0.000 0.362 128 Y C 0.919 176.928 175.900 0.182 0.000 1.026 128 Y CA -0.735 57.404 58.100 0.065 0.000 1.135 128 Y CB 0.195 38.728 38.460 0.122 0.000 1.175 128 Y HN 0.162 nan 8.280 nan 0.000 0.643 129 A N 0.919 123.843 122.820 0.173 0.000 2.235 129 A HA 0.366 4.686 4.320 -0.000 0.000 0.208 129 A C 1.255 178.932 177.584 0.154 0.000 1.172 129 A CA 0.872 53.015 52.037 0.177 0.000 0.786 129 A CB -0.268 18.782 19.000 0.084 0.000 0.804 129 A HN 0.669 nan 8.150 nan 0.000 0.479 130 G N -1.444 107.446 108.800 0.149 0.000 2.630 130 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 130 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 130 G C -0.866 174.074 174.900 0.067 0.000 1.285 130 G CA -0.467 44.693 45.100 0.100 0.000 0.958 130 G HN -0.004 nan 8.290 nan 0.000 0.479 134 S N 2.136 117.947 115.700 0.185 0.000 2.452 134 S HA 0.750 5.220 4.470 -0.000 0.000 0.284 134 S C -0.084 174.564 174.600 0.081 0.000 1.171 134 S CA -0.442 57.814 58.200 0.093 0.000 1.064 134 S CB 1.226 64.461 63.200 0.058 0.000 0.967 134 S HN 0.631 nan 8.310 nan 0.000 0.484 135 S N 2.977 118.714 115.700 0.061 0.000 2.505 135 S HA 0.415 4.885 4.470 -0.000 0.000 0.280 135 S C 0.094 174.679 174.600 -0.025 0.000 1.197 135 S CA -0.752 57.468 58.200 0.034 0.000 1.138 135 S CB 0.353 63.600 63.200 0.079 0.000 1.010 135 S HN 0.743 nan 8.310 nan 0.000 0.480 156 K N 1.418 121.870 120.400 0.087 0.000 2.262 156 K HA 0.760 5.080 4.320 -0.000 0.000 0.200 156 K C 0.343 176.975 176.600 0.052 0.000 1.058 156 K CA 0.865 57.174 56.287 0.036 0.000 0.974 156 K CB 0.797 33.303 32.500 0.009 0.000 0.910 156 K HN 0.670 nan 8.250 nan 0.000 0.484 157 A N 0.200 123.062 122.820 0.069 0.000 2.597 157 A HA 0.516 4.836 4.320 -0.000 0.000 0.292 157 A C -1.527 176.079 177.584 0.037 0.000 1.057 157 A CA -0.654 51.411 52.037 0.048 0.000 0.674 157 A CB 1.258 20.287 19.000 0.049 0.000 1.278 157 A HN -0.144 nan 8.150 nan 0.000 0.416 158 V N 1.219 121.120 119.914 -0.022 0.000 2.370 158 V HA 0.673 4.793 4.120 -0.000 0.000 0.283 158 V C 0.551 176.572 176.094 -0.123 0.000 1.023 158 V CA 0.115 62.375 62.300 -0.068 0.000 0.857 158 V CB 1.159 32.919 31.823 -0.106 0.000 0.985 158 V HN 1.514 nan 8.190 nan 0.000 0.443 159 A N 6.136 128.832 122.820 -0.206 0.000 2.317 159 A HA 0.832 5.152 4.320 -0.000 0.000 0.327 159 A C -0.594 176.848 177.584 -0.237 0.000 1.178 159 A CA -0.610 51.224 52.037 -0.340 0.000 0.817 159 A CB 0.697 19.191 19.000 -0.843 0.000 1.189 159 A HN 0.814 nan 8.150 nan 0.000 0.489 160 L N 2.282 123.384 121.223 -0.201 0.000 2.290 160 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 160 L C 0.093 176.925 176.870 -0.062 0.000 1.078 160 L CA -0.424 54.368 54.840 -0.080 0.000 0.815 160 L CB 0.431 42.443 42.059 -0.079 0.000 1.162 160 L HN 0.948 nan 8.230 nan 0.000 0.435 161 C N -0.128 119.230 119.300 0.096 0.000 3.213 161 C HA 0.488 4.948 4.460 -0.000 0.000 0.319 161 C C 1.646 176.781 174.990 0.242 0.000 1.386 161 C CA -0.224 58.894 59.018 0.166 0.000 1.494 161 C CB 1.410 29.188 27.740 0.063 0.000 1.905 161 C HN 0.863 nan 8.230 nan 0.000 0.456 162 S N 0.466 116.282 115.700 0.194 0.000 2.399 162 S HA 0.101 4.571 4.470 -0.000 0.000 0.231 162 S C 0.541 175.187 174.600 0.076 0.000 1.022 162 S CA 1.535 59.793 58.200 0.097 0.000 0.983 162 S CB -1.035 62.196 63.200 0.052 0.000 0.803 162 S HN 2.315 nan 8.310 nan 0.000 0.480 163 V N -2.926 117.040 119.914 0.086 0.000 2.950 163 V HA 0.798 4.917 4.120 -0.000 0.000 0.295 163 V C -0.028 176.114 176.094 0.081 0.000 1.297 163 V CA -0.741 61.605 62.300 0.076 0.000 0.962 163 V CB 0.924 32.782 31.823 0.058 0.000 1.081 163 V HN 0.328 nan 8.190 nan 0.000 0.432 164 G N 1.865 110.713 108.800 0.080 0.000 2.539 164 G HA2 0.477 4.437 3.960 -0.000 0.000 0.258 164 G HA3 0.477 4.437 3.960 -0.000 0.000 0.258 164 G C 0.343 175.290 174.900 0.078 0.000 1.202 164 G CA -0.679 44.470 45.100 0.082 0.000 0.851 164 G HN 0.902 nan 8.290 nan 0.000 0.556 165 R N -0.181 120.370 120.500 0.085 0.000 2.240 165 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 165 R C 0.706 177.043 176.300 0.061 0.000 1.011 165 R CA 0.413 56.555 56.100 0.069 0.000 1.007 165 R CB 0.159 30.504 30.300 0.074 0.000 0.911 165 R HN 0.377 nan 8.270 nan 0.000 0.468 166 R N 1.192 121.735 120.500 0.071 0.000 2.407 166 R HA 0.280 4.620 4.340 -0.000 0.000 0.303 166 R C -0.088 176.258 176.300 0.076 0.000 0.981 166 R CA -0.781 55.361 56.100 0.070 0.000 0.905 166 R CB 1.340 31.687 30.300 0.078 0.000 1.099 166 R HN -0.135 nan 8.270 nan 0.000 0.459 167 R N 0.407 120.955 120.500 0.080 0.000 2.582 167 R HA 0.176 4.516 4.340 -0.000 0.000 0.271 167 R C 0.916 177.298 176.300 0.137 0.000 1.078 167 R CA 0.470 56.650 56.100 0.132 0.000 1.127 167 R CB 0.850 31.245 30.300 0.158 0.000 1.038 167 R HN 1.015 nan 8.270 nan 0.000 0.500 168 G N 0.559 109.452 108.800 0.155 0.000 2.141 168 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 168 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 168 G C 0.457 175.433 174.900 0.126 0.000 0.982 168 G CA 0.645 45.794 45.100 0.082 0.000 0.662 168 G HN 0.649 nan 8.290 nan 0.000 0.527 169 T N -1.198 113.433 114.554 0.129 0.000 3.287 169 T HA 0.594 4.944 4.350 -0.000 0.000 0.253 169 T C 0.841 175.611 174.700 0.117 0.000 0.975 169 T CA 0.005 62.178 62.100 0.123 0.000 0.912 169 T CB 0.663 69.579 68.868 0.080 0.000 1.071 169 T HN 0.843 nan 8.240 nan 0.000 0.578 170 L N 2.577 123.893 121.223 0.156 0.000 2.514 170 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 170 L C 0.330 177.280 176.870 0.135 0.000 1.223 170 L CA 0.126 55.050 54.840 0.140 0.000 0.864 170 L CB -0.045 42.095 42.059 0.134 0.000 1.118 170 L HN 0.452 nan 8.230 nan 0.000 0.494 171 A N 5.522 128.391 122.820 0.081 0.000 2.276 171 A HA 0.650 4.970 4.320 -0.000 0.000 0.316 171 A C -0.867 176.691 177.584 -0.044 0.000 1.229 171 A CA -0.566 51.445 52.037 -0.044 0.000 0.851 171 A CB 0.852 19.796 19.000 -0.094 0.000 1.165 171 A HN 0.524 nan 8.150 nan 0.000 0.513 172 V N 3.799 123.686 119.914 -0.045 0.000 2.384 172 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 172 V C -1.020 175.068 176.094 -0.009 0.000 1.020 172 V CA -0.298 62.048 62.300 0.077 0.000 0.850 172 V CB 0.629 32.560 31.823 0.180 0.000 0.987 172 V HN 0.794 nan 8.190 nan 0.000 0.436 173 Y N 2.518 122.993 120.300 0.291 0.000 2.387 173 Y HA 0.853 5.403 4.550 -0.000 0.000 0.330 173 Y C 0.788 176.939 175.900 0.418 0.000 1.133 173 Y CA -0.173 58.091 58.100 0.274 0.000 1.152 173 Y CB 2.292 40.848 38.460 0.159 0.000 1.215 173 Y HN 0.776 nan 8.280 nan 0.000 0.466 174 G N 1.056 110.140 108.800 0.474 0.000 2.523 174 G HA2 0.284 4.244 3.960 -0.000 0.000 0.291 174 G HA3 0.284 4.244 3.960 -0.000 0.000 0.291 174 G C -0.451 174.581 174.900 0.221 0.000 1.450 174 G CA -0.901 44.410 45.100 0.352 0.000 0.790 174 G HN 0.373 nan 8.290 nan 0.000 0.496 175 R N -0.534 120.006 120.500 0.066 0.000 2.210 175 R HA 0.127 4.467 4.340 -0.000 0.000 0.203 175 R C -0.183 176.206 176.300 0.149 0.000 1.010 175 R CA 0.470 56.627 56.100 0.095 0.000 1.008 175 R CB 0.170 30.461 30.300 -0.014 0.000 0.923 175 R HN 0.545 nan 8.270 nan 0.000 0.469 176 D N 0.485 120.917 120.400 0.053 0.000 2.391 176 D HA 0.177 4.817 4.640 -0.000 0.000 0.245 176 D C -1.773 174.406 176.300 -0.203 0.000 1.069 176 D CA -2.484 51.465 54.000 -0.084 0.000 0.831 176 D CB 2.230 43.025 40.800 -0.009 0.000 1.204 176 D HN -0.192 nan 8.370 nan 0.000 0.503 177 P HA -0.125 nan 4.420 nan 0.000 0.220 177 P C 0.869 177.850 177.300 -0.532 0.000 1.148 177 P CA 0.765 63.256 63.100 -1.015 0.000 0.803 177 P CB 0.660 30.978 31.700 -2.303 0.000 0.782 178 E N -0.672 119.345 120.200 -0.305 0.000 2.047 178 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 178 E C 1.918 178.567 176.600 0.083 0.000 0.987 178 E CA 0.989 57.405 56.400 0.027 0.000 0.799 178 E CB -0.905 28.880 29.700 0.142 0.000 0.752 178 E HN 0.329 nan 8.360 nan 0.000 0.449 179 W N 1.421 122.686 121.300 -0.060 0.000 2.338 179 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 179 W C 2.257 178.793 176.519 0.028 0.000 1.212 179 W CA 2.071 59.411 57.345 -0.008 0.000 1.264 179 W CB -0.382 29.079 29.460 0.000 0.000 1.142 179 W HN -0.043 nan 8.180 nan 0.000 0.512 180 V N 0.349 120.420 119.914 0.260 0.000 2.343 180 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 180 V C 2.002 178.190 176.094 0.156 0.000 1.051 180 V CA 2.975 65.380 62.300 0.174 0.000 1.036 180 V CB -1.014 30.965 31.823 0.261 0.000 0.654 180 V HN 0.236 nan 8.190 nan 0.000 0.451 181 T N -0.071 114.539 114.554 0.092 0.000 2.833 181 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 181 T C 1.788 176.512 174.700 0.040 0.000 1.054 181 T CA 1.396 63.532 62.100 0.061 0.000 1.135 181 T CB -0.248 68.605 68.868 -0.024 0.000 0.869 181 T HN 0.513 nan 8.240 nan 0.000 0.466 182 Q N 0.454 120.222 119.800 -0.054 0.000 2.488 182 Q HA 0.110 4.450 4.340 -0.000 0.000 0.211 182 Q C 2.094 177.971 176.000 -0.206 0.000 0.967 182 Q CA 0.552 56.282 55.803 -0.123 0.000 0.926 182 Q CB -0.088 28.555 28.738 -0.158 0.000 0.992 182 Q HN 0.243 nan 8.270 nan 0.000 0.506 183 R N -0.568 119.782 120.500 -0.250 0.000 2.235 183 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 183 R C -0.144 175.909 176.300 -0.412 0.000 1.059 183 R CA 0.356 56.187 56.100 -0.448 0.000 0.997 183 R CB 0.077 30.002 30.300 -0.626 0.000 0.884 183 R HN 0.010 nan 8.270 nan 0.000 0.462 184 F N 0.079 119.959 119.950 -0.117 0.000 2.361 184 F HA 0.335 4.862 4.527 -0.000 0.000 0.364 184 F C -1.396 174.367 175.800 -0.061 0.000 1.117 184 F CA -2.939 55.041 58.000 -0.033 0.000 1.071 184 F CB 1.595 40.620 39.000 0.041 0.000 1.188 184 F HN -0.130 nan 8.300 nan 0.000 0.464 185 P HA -0.132 nan 4.420 nan 0.000 0.218 185 P C 1.012 178.342 177.300 0.050 0.000 1.149 185 P CA 1.210 64.325 63.100 0.025 0.000 0.817 185 P CB 0.326 32.019 31.700 -0.010 0.000 0.785 186 D N -0.734 119.733 120.400 0.111 0.000 2.264 186 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 186 D C 0.830 177.175 176.300 0.074 0.000 0.966 186 D CA 0.664 54.726 54.000 0.104 0.000 0.864 186 D CB -0.218 40.680 40.800 0.164 0.000 0.933 186 D HN 0.231 nan 8.370 nan 0.000 0.499 187 L N 1.453 122.692 121.223 0.027 0.000 2.380 187 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 187 L C 1.262 178.097 176.870 -0.057 0.000 1.138 187 L CA -0.317 54.472 54.840 -0.086 0.000 0.832 187 L CB 1.038 42.931 42.059 -0.277 0.000 1.124 187 L HN -0.038 nan 8.230 nan 0.000 0.454 188 T N -0.623 113.900 114.554 -0.051 0.000 2.849 188 T HA 0.438 4.788 4.350 -0.000 0.000 0.276 188 T C 1.117 175.792 174.700 -0.042 0.000 0.971 188 T CA -0.122 61.958 62.100 -0.033 0.000 0.949 188 T CB 1.613 70.470 68.868 -0.017 0.000 1.093 188 T HN 0.596 nan 8.240 nan 0.000 0.545 189 A N 0.403 123.207 122.820 -0.027 0.000 1.930 189 A HA 0.253 4.573 4.320 -0.000 0.000 0.217 189 A C 2.600 180.169 177.584 -0.025 0.000 1.175 189 A CA 1.659 53.682 52.037 -0.023 0.000 0.627 189 A CB -1.528 17.463 19.000 -0.014 0.000 0.815 189 A HN 1.214 nan 8.150 nan 0.000 0.443 190 A N -0.125 122.682 122.820 -0.023 0.000 1.930 190 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 190 A C 1.759 179.326 177.584 -0.029 0.000 1.175 190 A CA 1.769 53.794 52.037 -0.021 0.000 0.627 190 A CB -0.476 18.517 19.000 -0.012 0.000 0.815 190 A HN 0.436 nan 8.150 nan 0.000 0.443 191 D N -0.230 120.145 120.400 -0.042 0.000 2.097 191 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 191 D C 2.238 178.489 176.300 -0.082 0.000 0.989 191 D CA 1.153 55.112 54.000 -0.069 0.000 0.827 191 D CB -0.308 40.426 40.800 -0.111 0.000 0.966 191 D HN 0.442 nan 8.370 nan 0.000 0.456 192 R N 0.638 121.092 120.500 -0.077 0.000 2.092 192 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 192 R C 1.681 177.974 176.300 -0.011 0.000 1.119 192 R CA 0.910 56.987 56.100 -0.038 0.000 0.970 192 R CB -0.155 30.134 30.300 -0.018 0.000 0.864 192 R HN 0.240 nan 8.270 nan 0.000 0.440 193 D N 0.281 120.662 120.400 -0.031 0.000 2.104 193 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 193 D C 1.952 178.211 176.300 -0.069 0.000 0.994 193 D CA 1.687 55.657 54.000 -0.051 0.000 0.830 193 D CB -0.407 40.368 40.800 -0.042 0.000 0.959 193 D HN 0.385 nan 8.370 nan 0.000 0.452 194 G N 0.799 109.573 108.800 -0.044 0.000 2.422 194 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 194 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 194 G C 1.856 176.736 174.900 -0.034 0.000 1.146 194 G CA 0.249 45.328 45.100 -0.035 0.000 0.769 194 G HN 0.232 nan 8.290 nan 0.000 0.547 195 L N -0.427 120.794 121.223 -0.003 0.000 2.072 195 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 195 L C 2.898 179.727 176.870 -0.069 0.000 1.079 195 L CA 0.967 55.857 54.840 0.084 0.000 0.752 195 L CB -0.365 41.805 42.059 0.186 0.000 0.906 195 L HN 0.173 nan 8.230 nan 0.000 0.436 196 R N 0.644 121.012 120.500 -0.220 0.000 2.091 196 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 196 R C 2.295 178.065 176.300 -0.883 0.000 1.136 196 R CA 1.518 57.085 56.100 -0.889 0.000 0.959 196 R CB -0.257 29.778 30.300 -0.441 0.000 0.856 196 R HN 0.333 nan 8.270 nan 0.000 0.437 197 A N 0.666 123.239 122.820 -0.413 0.000 1.940 197 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 197 A C 2.027 179.467 177.584 -0.241 0.000 1.176 197 A CA 1.581 53.450 52.037 -0.281 0.000 0.631 197 A CB -0.379 18.532 19.000 -0.148 0.000 0.814 197 A HN 0.543 nan 8.150 nan 0.000 0.446 198 Q N -0.943 118.740 119.800 -0.195 0.000 1.984 198 Q HA -0.117 4.223 4.340 -0.000 0.000 0.196 198 Q C 2.171 178.183 176.000 0.020 0.000 0.975 198 Q CA 1.428 57.203 55.803 -0.046 0.000 0.827 198 Q CB -0.412 28.358 28.738 0.055 0.000 0.894 198 Q HN 1.047 nan 8.270 nan 0.000 0.438 199 W N 1.597 122.932 121.300 0.059 0.000 2.525 199 W HA 0.030 4.689 4.660 -0.000 0.000 0.259 199 W C 0.796 177.362 176.519 0.078 0.000 1.253 199 W CA 0.015 57.413 57.345 0.088 0.000 1.262 199 W CB -0.271 29.231 29.460 0.070 0.000 1.122 199 W HN 0.176 nan 8.180 nan 0.000 0.607 212 D N 3.568 123.998 120.400 0.051 0.000 2.346 212 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 212 D C -0.468 175.885 176.300 0.089 0.000 1.252 212 D CA -1.374 52.673 54.000 0.078 0.000 0.895 212 D CB 1.892 42.750 40.800 0.096 0.000 1.097 212 D HN 0.195 nan 8.370 nan 0.000 0.489 213 P HA -0.036 nan 4.420 nan 0.000 0.237 213 P C 0.429 177.793 177.300 0.106 0.000 1.178 213 P CA -0.115 63.030 63.100 0.074 0.000 0.766 213 P CB -0.030 31.705 31.700 0.058 0.000 0.876 214 F N 2.138 122.084 119.950 -0.007 0.000 2.438 214 F HA 0.213 4.740 4.527 -0.000 0.000 0.360 214 F C 1.146 176.954 175.800 0.014 0.000 1.118 214 F CA -0.574 57.422 58.000 -0.006 0.000 1.164 214 F CB 0.483 39.502 39.000 0.032 0.000 1.131 214 F HN -0.312 nan 8.300 nan 0.000 0.527 215 R N 3.989 124.250 120.500 -0.398 0.000 2.694 215 R HA 0.179 4.519 4.340 -0.000 0.000 0.334 215 R C 0.004 176.049 176.300 -0.424 0.000 1.143 215 R CA -0.179 55.746 56.100 -0.291 0.000 1.073 215 R CB 0.667 30.872 30.300 -0.159 0.000 1.366 215 R HN 0.548 nan 8.270 nan 0.000 0.577 216 S N 0.118 115.304 115.700 -0.857 0.000 2.921 216 S HA 0.466 4.936 4.470 -0.000 0.000 0.315 216 S C -1.443 173.061 174.600 -0.161 0.000 1.087 216 S CA -0.616 57.243 58.200 -0.569 0.000 0.877 216 S CB 1.176 63.951 63.200 -0.709 0.000 1.340 216 S HN 0.330 nan 8.310 nan 0.000 0.622 217 D N -0.939 119.526 120.400 0.107 0.000 2.759 217 D HA 0.324 4.963 4.640 -0.000 0.000 0.321 217 D C 0.712 177.133 176.300 0.202 0.000 1.267 217 D CA 0.081 54.227 54.000 0.244 0.000 0.933 217 D CB 0.316 41.245 40.800 0.215 0.000 1.431 217 D HN 0.400 nan 8.370 nan 0.000 0.504 218 S N -1.080 114.615 115.700 -0.008 0.000 2.382 218 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 218 S C 1.730 176.266 174.600 -0.107 0.000 1.027 218 S CA 0.922 59.049 58.200 -0.121 0.000 0.991 218 S CB -1.056 61.947 63.200 -0.328 0.000 0.823 218 S HN 0.525 nan 8.310 nan 0.000 0.469 219 Y N 2.680 123.036 120.300 0.093 0.000 2.165 219 Y HA 0.063 4.613 4.550 -0.000 0.000 0.286 219 Y C 3.013 178.967 175.900 0.091 0.000 1.155 219 Y CA 0.610 58.756 58.100 0.076 0.000 1.164 219 Y CB -1.369 37.123 38.460 0.053 0.000 0.978 219 Y HN 0.397 nan 8.280 nan 0.000 0.513 220 G N 0.117 109.061 108.800 0.241 0.000 2.421 220 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 220 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 220 G C 1.672 176.687 174.900 0.191 0.000 1.171 220 G CA 1.102 46.309 45.100 0.178 0.000 0.775 220 G HN 0.359 nan 8.290 nan 0.000 0.543 221 L N -0.337 121.024 121.223 0.230 0.000 2.083 221 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 221 L C 2.702 179.709 176.870 0.228 0.000 1.083 221 L CA 0.501 55.509 54.840 0.280 0.000 0.752 221 L CB -0.455 41.809 42.059 0.342 0.000 0.899 221 L HN 0.221 nan 8.230 nan 0.000 0.433 222 L N 0.390 121.717 121.223 0.173 0.000 2.093 222 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 222 L C 2.343 179.299 176.870 0.144 0.000 1.085 222 L CA 1.952 56.879 54.840 0.145 0.000 0.755 222 L CB -0.989 41.140 42.059 0.117 0.000 0.904 222 L HN 0.107 nan 8.230 nan 0.000 0.435 223 G N -0.776 108.115 108.800 0.151 0.000 2.422 223 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 223 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 223 G C 1.564 176.542 174.900 0.130 0.000 1.140 223 G CA 0.628 45.806 45.100 0.130 0.000 0.775 223 G HN 0.440 nan 8.290 nan 0.000 0.545 224 N N 1.029 119.820 118.700 0.151 0.000 2.188 224 N HA -0.134 4.605 4.740 -0.000 0.000 0.184 224 N C 2.671 178.273 175.510 0.153 0.000 1.018 224 N CA 1.562 54.708 53.050 0.160 0.000 0.858 224 N CB -0.147 38.463 38.487 0.205 0.000 0.989 224 N HN 0.380 nan 8.380 nan 0.000 0.426 225 S N 0.051 115.839 115.700 0.147 0.000 2.383 225 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 225 S C 2.175 176.833 174.600 0.096 0.000 1.030 225 S CA 1.299 59.559 58.200 0.101 0.000 1.002 225 S CB -0.860 62.393 63.200 0.089 0.000 0.829 225 S HN 0.111 nan 8.310 nan 0.000 0.467 226 V N 2.230 122.220 119.914 0.125 0.000 2.515 226 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 226 V C 1.913 178.146 176.094 0.232 0.000 1.058 226 V CA 2.260 64.663 62.300 0.172 0.000 1.064 226 V CB -0.810 31.113 31.823 0.167 0.000 0.675 226 V HN 0.414 nan 8.190 nan 0.000 0.461 227 D N 0.716 121.221 120.400 0.175 0.000 2.117 227 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 227 D C 2.235 178.633 176.300 0.164 0.000 0.987 227 D CA 1.609 55.715 54.000 0.178 0.000 0.829 227 D CB -0.443 40.436 40.800 0.132 0.000 0.961 227 D HN 0.519 nan 8.370 nan 0.000 0.460 228 A N 0.739 123.626 122.820 0.111 0.000 1.940 228 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 228 A C 2.323 179.903 177.584 -0.007 0.000 1.176 228 A CA 0.942 53.013 52.037 0.056 0.000 0.631 228 A CB -0.796 18.222 19.000 0.030 0.000 0.814 228 A HN 0.243 nan 8.150 nan 0.000 0.446 229 L N -2.445 118.751 121.223 -0.046 0.000 2.275 229 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 229 L C 1.525 178.089 176.870 -0.509 0.000 1.119 229 L CA 0.920 55.600 54.840 -0.268 0.000 0.790 229 L CB -0.334 41.523 42.059 -0.337 0.000 0.919 229 L HN 0.505 nan 8.230 nan 0.000 0.443 230 Y N -0.842 119.470 120.300 0.020 0.000 2.524 230 Y HA 0.286 4.835 4.550 -0.000 0.000 0.266 230 Y C 0.815 176.727 175.900 0.021 0.000 1.180 230 Y CA -0.640 57.471 58.100 0.019 0.000 1.244 230 Y CB 0.021 38.494 38.460 0.021 0.000 1.125 230 Y HN -0.018 nan 8.280 nan 0.000 0.524 231 I N 1.405 122.014 120.570 0.064 0.000 2.471 231 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 231 I C 0.513 176.647 176.117 0.028 0.000 1.079 231 I CA -0.389 60.945 61.300 0.058 0.000 1.398 231 I CB 0.560 38.588 38.000 0.046 0.000 1.403 231 I HN -0.036 nan 8.210 nan 0.000 0.530 232 R N 5.775 126.298 120.500 0.038 0.000 2.543 232 R HA 0.071 4.411 4.340 -0.000 0.000 0.277 232 R C 0.239 176.544 176.300 0.008 0.000 1.074 232 R CA 0.166 56.279 56.100 0.022 0.000 1.076 232 R CB 0.203 30.520 30.300 0.028 0.000 0.993 232 R HN 0.507 nan 8.270 nan 0.000 0.459 233 E N 1.395 121.595 120.200 -0.001 0.000 2.440 233 E HA -0.344 4.006 4.350 -0.000 0.000 0.246 233 E C 0.666 177.266 176.600 0.000 0.000 1.165 233 E CA 0.998 57.396 56.400 -0.004 0.000 0.726 233 E CB -1.253 28.442 29.700 -0.009 0.000 1.271 233 E HN 0.731 nan 8.360 nan 0.000 0.397 234 R N 0.554 121.052 120.500 -0.003 0.000 2.080 234 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 234 R C 2.450 178.754 176.300 0.008 0.000 1.137 234 R CA 1.666 57.767 56.100 0.003 0.000 0.943 234 R CB -0.151 30.142 30.300 -0.011 0.000 0.846 234 R HN 0.332 nan 8.270 nan 0.000 0.431 235 L N 0.019 121.241 121.223 -0.002 0.000 2.056 235 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 235 L C -0.732 176.152 176.870 0.023 0.000 1.078 235 L CA 0.919 55.762 54.840 0.005 0.000 0.749 235 L CB -1.107 40.948 42.059 -0.007 0.000 0.901 235 L HN 0.218 nan 8.230 nan 0.000 0.433 236 P HA -0.156 nan 4.420 nan 0.000 0.217 236 P C 1.369 178.711 177.300 0.070 0.000 1.150 236 P CA 1.320 64.444 63.100 0.040 0.000 0.832 236 P CB 0.068 31.780 31.700 0.020 0.000 0.787 237 K N -0.970 119.459 120.400 0.048 0.000 2.026 237 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 237 K C 1.909 178.584 176.600 0.124 0.000 1.048 237 K CA 1.109 57.436 56.287 0.066 0.000 0.929 237 K CB -0.876 31.642 32.500 0.031 0.000 0.713 237 K HN 0.018 nan 8.250 nan 0.000 0.439 238 L N 1.467 122.740 121.223 0.084 0.000 2.083 238 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 238 L C 2.141 179.059 176.870 0.079 0.000 1.083 238 L CA 1.631 56.519 54.840 0.079 0.000 0.752 238 L CB -0.467 41.622 42.059 0.050 0.000 0.899 238 L HN 0.090 nan 8.230 nan 0.000 0.433 239 R N -2.491 118.054 120.500 0.076 0.000 2.092 239 R HA -0.208 4.132 4.340 -0.000 0.000 0.231 239 R C 2.222 178.564 176.300 0.070 0.000 1.119 239 R CA 1.471 57.604 56.100 0.056 0.000 0.970 239 R CB -0.551 29.777 30.300 0.048 0.000 0.864 239 R HN 0.332 nan 8.270 nan 0.000 0.440 240 Y N 2.182 122.482 120.300 -0.001 0.000 2.145 240 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 240 Y C 1.677 177.576 175.900 -0.002 0.000 1.145 240 Y CA 1.773 59.872 58.100 -0.003 0.000 1.148 240 Y CB -0.087 38.373 38.460 0.001 0.000 0.981 240 Y HN 0.021 nan 8.280 nan 0.000 0.507 241 D N 0.230 120.730 120.400 0.167 0.000 2.117 241 D HA -0.191 4.448 4.640 -0.000 0.000 0.197 241 D C 2.043 178.335 176.300 -0.013 0.000 0.987 241 D CA 1.435 55.485 54.000 0.084 0.000 0.829 241 D CB -0.342 40.536 40.800 0.130 0.000 0.961 241 D HN 0.351 nan 8.370 nan 0.000 0.460 242 K N 0.181 120.577 120.400 -0.007 0.000 2.063 242 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 242 K C 2.139 178.686 176.600 -0.088 0.000 1.048 242 K CA 1.370 57.634 56.287 -0.038 0.000 0.928 242 K CB 0.056 32.541 32.500 -0.025 0.000 0.713 242 K HN -0.059 nan 8.250 nan 0.000 0.442 243 Q N 0.949 120.674 119.800 -0.125 0.000 2.016 243 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 243 Q C 1.937 177.813 176.000 -0.207 0.000 0.978 243 Q CA 1.479 57.181 55.803 -0.167 0.000 0.833 243 Q CB -0.463 28.152 28.738 -0.206 0.000 0.895 243 Q HN 0.277 nan 8.270 nan 0.000 0.427 244 L N 0.210 121.253 121.223 -0.300 0.000 2.043 244 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 244 L C 1.927 178.696 176.870 -0.169 0.000 1.075 244 L CA 2.113 56.786 54.840 -0.277 0.000 0.752 244 L CB -0.538 41.328 42.059 -0.322 0.000 0.891 244 L HN 0.379 nan 8.230 nan 0.000 0.432 245 V N -2.872 116.983 119.914 -0.099 0.000 3.514 245 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 245 V C 1.391 177.474 176.094 -0.019 0.000 1.346 245 V CA 0.155 62.453 62.300 -0.005 0.000 1.156 245 V CB -1.051 30.897 31.823 0.209 0.000 1.029 245 V HN 0.580 nan 8.190 nan 0.000 0.428 246 G N 0.449 109.201 108.800 -0.080 0.000 2.283 246 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.280 246 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.280 246 G C -0.004 174.809 174.900 -0.144 0.000 1.029 246 G CA 0.451 45.494 45.100 -0.095 0.000 0.840 246 G HN 0.861 nan 8.290 nan 0.000 0.505 247 V N 0.388 120.196 119.914 -0.177 0.000 2.427 247 V HA 0.726 4.846 4.120 -0.000 0.000 0.286 247 V C 0.636 176.638 176.094 -0.154 0.000 1.034 247 V CA -0.015 62.141 62.300 -0.240 0.000 0.893 247 V CB 1.850 33.466 31.823 -0.346 0.000 0.982 247 V HN 0.361 nan 8.190 nan 0.000 0.452 248 T N 2.926 117.394 114.554 -0.143 0.000 2.932 248 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 248 T C 0.800 175.454 174.700 -0.077 0.000 1.039 248 T CA -0.606 61.438 62.100 -0.093 0.000 1.024 248 T CB 1.952 70.771 68.868 -0.081 0.000 1.090 248 T HN 0.722 nan 8.240 nan 0.000 0.496 249 E N 0.127 120.300 120.200 -0.045 0.000 2.427 249 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 249 E C 1.828 178.408 176.600 -0.032 0.000 1.028 249 E CA 0.399 56.785 56.400 -0.024 0.000 0.864 249 E CB 0.134 29.830 29.700 -0.007 0.000 0.813 249 E HN 0.358 nan 8.360 nan 0.000 0.514 250 R N 1.188 121.662 120.500 -0.043 0.000 2.280 250 R HA -0.050 4.290 4.340 -0.000 0.000 0.207 250 R C 1.205 177.477 176.300 -0.047 0.000 1.043 250 R CA 0.965 57.041 56.100 -0.040 0.000 1.006 250 R CB 0.191 30.468 30.300 -0.039 0.000 0.885 250 R HN 0.183 nan 8.270 nan 0.000 0.467 251 E N -0.193 119.968 120.200 -0.066 0.000 3.067 251 E HA 0.064 4.414 4.350 -0.000 0.000 0.188 251 E C -0.683 175.874 176.600 -0.072 0.000 0.964 251 E CA -0.162 56.199 56.400 -0.065 0.000 1.286 251 E CB 0.399 30.039 29.700 -0.100 0.000 1.051 251 E HN 0.088 nan 8.360 nan 0.000 0.465 252 S N -0.823 114.840 115.700 -0.062 0.000 2.752 252 S HA 0.455 4.925 4.470 -0.000 0.000 0.284 252 S C -0.446 174.132 174.600 -0.037 0.000 1.189 252 S CA -0.624 57.575 58.200 -0.001 0.000 0.835 252 S CB 0.307 63.478 63.200 -0.047 0.000 1.192 252 S HN 0.020 nan 8.310 nan 0.000 0.506 253 Y N 0.402 120.848 120.300 0.244 0.000 2.457 253 Y HA 0.384 4.934 4.550 -0.000 0.000 0.263 253 Y C 0.849 176.818 175.900 0.114 0.000 1.164 253 Y CA -0.474 57.724 58.100 0.163 0.000 1.274 253 Y CB 0.031 38.600 38.460 0.181 0.000 1.097 253 Y HN 0.423 nan 8.280 nan 0.000 0.523 254 V N 2.251 122.292 119.914 0.211 0.000 2.584 254 V HA -0.142 3.978 4.120 -0.000 0.000 0.303 254 V C 1.178 177.327 176.094 0.090 0.000 1.035 254 V CA 0.459 62.839 62.300 0.134 0.000 1.172 254 V CB 0.714 32.574 31.823 0.060 0.000 0.896 254 V HN 0.287 nan 8.190 nan 0.000 0.486 255 K N 3.345 123.786 120.400 0.069 0.000 2.284 255 K HA 0.258 4.578 4.320 -0.000 0.000 0.198 255 K C 1.009 177.617 176.600 0.013 0.000 1.048 255 K CA 0.802 57.108 56.287 0.032 0.000 0.987 255 K CB 0.049 32.550 32.500 0.001 0.000 0.800 255 K HN 0.749 nan 8.250 nan 0.000 0.486 256 A N 0.000 122.829 122.820 0.015 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.042 52.037 0.008 0.000 0.836 256 A CB 0.000 19.011 19.000 0.018 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486