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 1qso_1_D DATA FIRST_RESID 8 DATA SEQUENCE NITVRFVTEN DKEGWQRLWK SYQDFYEVSF PDDLDDFNFG RFLDPNIKMW DATA SEQUENCE AAVAVESSSE KIIGMINFFN HMTTWDFKDK IYINDLYVDE NSRVKGAGGK DATA SEQUENCE LIQFVYDEAD KLGTPSVYWC TDESNHRAQL LYVKVGYKAP KILYKRKGY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.484 175.510 -0.043 0.000 1.280 8 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 8 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 9 I N 1.373 121.911 120.570 -0.053 0.000 3.021 9 I HA 0.358 4.528 4.170 -0.000 0.000 0.303 9 I C 0.709 176.783 176.117 -0.072 0.000 1.044 9 I CA 0.144 61.404 61.300 -0.067 0.000 1.266 9 I CB 1.359 39.309 38.000 -0.083 0.000 1.447 9 I HN 0.344 nan 8.210 nan 0.000 0.593 10 T N 2.598 117.099 114.554 -0.089 0.000 3.186 10 T HA 0.404 4.754 4.350 -0.000 0.000 0.320 10 T C -0.831 173.774 174.700 -0.158 0.000 0.955 10 T CA -0.437 61.604 62.100 -0.098 0.000 1.030 10 T CB 0.971 69.797 68.868 -0.069 0.000 1.013 10 T HN 0.209 nan 8.240 nan 0.000 0.454 11 V N 5.521 125.303 119.914 -0.219 0.000 2.465 11 V HA 0.753 4.873 4.120 -0.000 0.000 0.279 11 V C 0.340 176.088 176.094 -0.576 0.000 1.045 11 V CA -0.606 61.443 62.300 -0.417 0.000 0.938 11 V CB 1.056 32.581 31.823 -0.496 0.000 0.986 11 V HN 0.886 nan 8.190 nan 0.000 0.467 12 R N 3.092 123.180 120.500 -0.686 0.000 2.716 12 R HA 0.539 4.878 4.340 -0.000 0.000 0.271 12 R C -1.381 174.619 176.300 -0.500 0.000 1.028 12 R CA -0.899 54.865 56.100 -0.560 0.000 0.883 12 R CB 1.062 31.262 30.300 -0.166 0.000 1.250 12 R HN 0.340 nan 8.270 nan 0.000 0.465 13 F N 1.095 120.966 119.950 -0.132 0.000 2.496 13 F HA 0.158 4.685 4.527 -0.000 0.000 0.344 13 F C 1.196 176.942 175.800 -0.090 0.000 1.155 13 F CA -0.284 57.699 58.000 -0.029 0.000 1.302 13 F CB 1.033 40.097 39.000 0.107 0.000 1.159 13 F HN 0.323 nan 8.300 nan 0.000 0.595 14 V N -0.112 119.849 119.914 0.077 0.000 2.775 14 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 14 V C 0.056 176.150 176.094 0.001 0.000 1.062 14 V CA -0.560 61.726 62.300 -0.023 0.000 1.063 14 V CB 0.780 32.475 31.823 -0.215 0.000 0.994 14 V HN 0.831 nan 8.190 nan 0.000 0.483 15 T N -0.071 114.540 114.554 0.096 0.000 2.949 15 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 15 T C 0.672 175.525 174.700 0.254 0.000 1.034 15 T CA 0.090 62.256 62.100 0.109 0.000 1.018 15 T CB 1.783 70.705 68.868 0.090 0.000 1.135 15 T HN 0.773 nan 8.240 nan 0.000 0.532 16 E N 0.716 121.053 120.200 0.228 0.000 2.209 16 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 16 E C 1.347 178.045 176.600 0.164 0.000 0.993 16 E CA 1.376 57.961 56.400 0.310 0.000 0.819 16 E CB -0.550 29.254 29.700 0.174 0.000 0.745 16 E HN 0.620 nan 8.360 nan 0.000 0.477 17 N N 0.557 119.329 118.700 0.121 0.000 2.521 17 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 17 N C -0.190 175.365 175.510 0.075 0.000 1.146 17 N CA 0.576 53.668 53.050 0.069 0.000 0.893 17 N CB 0.253 38.773 38.487 0.055 0.000 0.975 17 N HN 0.154 nan 8.380 nan 0.000 0.451 18 D N -1.089 119.395 120.400 0.141 0.000 2.395 18 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 18 D C 1.374 177.751 176.300 0.128 0.000 1.110 18 D CA 0.058 54.159 54.000 0.168 0.000 0.835 18 D CB 0.386 41.320 40.800 0.223 0.000 0.965 18 D HN 0.215 nan 8.370 nan 0.000 0.505 19 K N 0.986 121.276 120.400 -0.184 0.000 2.211 19 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 19 K C 1.724 178.226 176.600 -0.163 0.000 1.050 19 K CA 0.950 56.831 56.287 -0.676 0.000 0.945 19 K CB 0.393 32.312 32.500 -0.968 0.000 0.732 19 K HN 0.030 nan 8.250 nan 0.000 0.451 20 E N -0.836 119.338 120.200 -0.043 0.000 2.060 20 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 20 E C 1.909 178.559 176.600 0.084 0.000 0.974 20 E CA 0.843 57.258 56.400 0.025 0.000 0.808 20 E CB -0.071 29.639 29.700 0.016 0.000 0.768 20 E HN 0.445 nan 8.360 nan 0.000 0.453 21 G N 0.539 109.400 108.800 0.102 0.000 2.440 21 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 21 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 21 G C 1.225 176.229 174.900 0.173 0.000 1.154 21 G CA 0.754 45.925 45.100 0.119 0.000 0.767 21 G HN 0.425 nan 8.290 nan 0.000 0.552 22 W N 0.785 122.124 121.300 0.065 0.000 2.407 22 W HA -0.008 4.652 4.660 -0.000 0.000 0.305 22 W C 2.784 179.402 176.519 0.165 0.000 1.196 22 W CA 1.530 58.943 57.345 0.112 0.000 1.311 22 W CB -0.229 29.326 29.460 0.160 0.000 1.135 22 W HN 0.286 nan 8.180 nan 0.000 0.514 23 Q N 0.446 120.379 119.800 0.222 0.000 2.234 23 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 23 Q C 2.485 178.539 176.000 0.090 0.000 0.980 23 Q CA 1.751 57.631 55.803 0.129 0.000 0.869 23 Q CB -0.351 28.495 28.738 0.181 0.000 0.912 23 Q HN 0.250 nan 8.270 nan 0.000 0.436 24 R N 0.246 120.787 120.500 0.068 0.000 2.070 24 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 24 R C 2.217 178.546 176.300 0.048 0.000 1.138 24 R CA 1.585 57.721 56.100 0.060 0.000 0.936 24 R CB -0.529 29.809 30.300 0.063 0.000 0.839 24 R HN 0.362 nan 8.270 nan 0.000 0.429 25 L N -0.227 121.022 121.223 0.044 0.000 2.079 25 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 25 L C 2.595 179.458 176.870 -0.012 0.000 1.081 25 L CA 1.599 56.498 54.840 0.099 0.000 0.752 25 L CB -0.812 41.319 42.059 0.120 0.000 0.896 25 L HN 0.480 nan 8.230 nan 0.000 0.433 26 W N 1.822 122.879 121.300 -0.406 0.000 2.318 26 W HA -0.266 4.394 4.660 -0.000 0.000 0.313 26 W C 2.299 178.720 176.519 -0.164 0.000 1.221 26 W CA 1.415 58.503 57.345 -0.429 0.000 1.266 26 W CB 0.022 29.057 29.460 -0.708 0.000 1.150 26 W HN 0.092 nan 8.180 nan 0.000 0.496 27 K N 0.361 120.691 120.400 -0.116 0.000 2.097 27 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 27 K C 2.035 178.503 176.600 -0.220 0.000 1.050 27 K CA 1.582 57.746 56.287 -0.205 0.000 0.938 27 K CB -0.920 31.538 32.500 -0.070 0.000 0.718 27 K HN 0.098 nan 8.250 nan 0.000 0.442 28 S N 0.786 116.390 115.700 -0.160 0.000 2.382 28 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 28 S C 1.813 176.138 174.600 -0.459 0.000 1.027 28 S CA 0.907 58.998 58.200 -0.182 0.000 0.991 28 S CB -0.382 62.827 63.200 0.016 0.000 0.823 28 S HN 0.363 nan 8.310 nan 0.000 0.469 29 Y N 2.103 121.928 120.300 -0.792 0.000 2.373 29 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 29 Y C 2.175 177.820 175.900 -0.424 0.000 1.129 29 Y CA 1.162 58.779 58.100 -0.805 0.000 1.226 29 Y CB -0.297 37.805 38.460 -0.597 0.000 1.000 29 Y HN 0.238 nan 8.280 nan 0.000 0.549 30 Q N -0.287 119.206 119.800 -0.511 0.000 2.245 30 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 30 Q C 1.348 177.116 176.000 -0.386 0.000 0.955 30 Q CA 1.160 56.589 55.803 -0.624 0.000 0.870 30 Q CB 0.105 28.388 28.738 -0.758 0.000 0.945 30 Q HN 0.494 nan 8.270 nan 0.000 0.461 31 D N 0.603 120.846 120.400 -0.261 0.000 2.084 31 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 31 D C 0.218 176.468 176.300 -0.082 0.000 0.981 31 D CA 0.716 54.627 54.000 -0.148 0.000 0.841 31 D CB -0.300 40.449 40.800 -0.086 0.000 0.997 31 D HN 0.114 nan 8.370 nan 0.000 0.454 32 F N 0.299 120.144 119.950 -0.175 0.000 2.512 32 F HA 0.127 4.654 4.527 -0.000 0.000 0.350 32 F C -0.133 175.633 175.800 -0.056 0.000 1.212 32 F CA 0.131 58.075 58.000 -0.093 0.000 1.099 32 F CB -0.250 38.754 39.000 0.006 0.000 1.238 32 F HN 0.028 nan 8.300 nan 0.000 0.600 33 Y N 1.847 121.912 120.300 -0.391 0.000 4.184 33 Y HA -0.160 4.390 4.550 -0.000 0.000 0.343 33 Y C 0.492 176.216 175.900 -0.294 0.000 0.839 33 Y CA 0.125 58.019 58.100 -0.345 0.000 1.279 33 Y CB -1.226 37.015 38.460 -0.365 0.000 0.499 33 Y HN 0.552 nan 8.280 nan 0.000 0.358 34 E N -0.050 120.052 120.200 -0.163 0.000 2.252 34 E HA -0.101 4.249 4.350 -0.000 0.000 0.218 34 E C -0.618 175.880 176.600 -0.169 0.000 1.253 34 E CA 0.862 57.164 56.400 -0.163 0.000 0.705 34 E CB -1.465 28.145 29.700 -0.149 0.000 1.172 34 E HN 0.332 nan 8.360 nan 0.000 0.369 35 V N -2.338 117.413 119.914 -0.271 0.000 3.007 35 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 35 V C -0.121 175.646 176.094 -0.545 0.000 1.120 35 V CA -0.320 61.751 62.300 -0.382 0.000 0.980 35 V CB 2.617 34.139 31.823 -0.500 0.000 1.033 35 V HN 0.355 nan 8.190 nan 0.000 0.429 36 S N 2.239 117.656 115.700 -0.472 0.000 2.746 36 S HA 0.741 5.211 4.470 -0.000 0.000 0.273 36 S C -1.074 173.403 174.600 -0.204 0.000 1.172 36 S CA -0.470 57.501 58.200 -0.381 0.000 1.116 36 S CB 0.421 63.512 63.200 -0.182 0.000 1.057 36 S HN 0.646 nan 8.310 nan 0.000 0.483 37 F N 2.988 122.899 119.950 -0.066 0.000 2.371 37 F HA 0.569 5.096 4.527 -0.000 0.000 0.329 37 F C -1.617 174.221 175.800 0.063 0.000 1.107 37 F CA -2.481 55.532 58.000 0.022 0.000 1.137 37 F CB -0.306 38.743 39.000 0.083 0.000 1.214 37 F HN 0.354 nan 8.300 nan 0.000 0.536 38 P HA -0.076 nan 4.420 nan 0.000 0.265 38 P C 0.459 177.889 177.300 0.217 0.000 1.187 38 P CA 0.103 63.313 63.100 0.182 0.000 0.766 38 P CB 0.784 32.562 31.700 0.129 0.000 0.820 39 D N 1.099 121.596 120.400 0.160 0.000 2.311 39 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 39 D C 0.765 177.180 176.300 0.193 0.000 0.972 39 D CA 1.009 55.113 54.000 0.174 0.000 0.887 39 D CB 0.103 40.972 40.800 0.115 0.000 0.915 39 D HN 0.292 nan 8.370 nan 0.000 0.497 40 D N -0.014 120.485 120.400 0.166 0.000 2.162 40 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 40 D C 2.334 178.768 176.300 0.222 0.000 0.967 40 D CA -0.029 54.061 54.000 0.150 0.000 0.840 40 D CB -0.275 40.569 40.800 0.074 0.000 0.972 40 D HN 0.273 nan 8.370 nan 0.000 0.482 41 L N 1.037 122.424 121.223 0.274 0.000 2.151 41 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 41 L C 1.672 178.768 176.870 0.376 0.000 1.084 41 L CA 1.354 56.416 54.840 0.371 0.000 0.764 41 L CB -0.313 42.017 42.059 0.452 0.000 0.891 41 L HN -0.024 nan 8.230 nan 0.000 0.435 42 D N -0.190 120.458 120.400 0.413 0.000 2.092 42 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 42 D C 1.746 178.199 176.300 0.255 0.000 0.994 42 D CA 1.531 55.731 54.000 0.332 0.000 0.828 42 D CB -0.206 40.819 40.800 0.374 0.000 0.963 42 D HN 0.325 nan 8.370 nan 0.000 0.450 43 D N -0.557 119.973 120.400 0.217 0.000 2.084 43 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 43 D C 1.713 178.094 176.300 0.135 0.000 0.985 43 D CA 0.395 54.496 54.000 0.168 0.000 0.826 43 D CB -0.565 40.319 40.800 0.140 0.000 0.978 43 D HN 0.116 nan 8.370 nan 0.000 0.456 44 F N 1.646 121.589 119.950 -0.012 0.000 2.147 44 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 44 F C 1.710 177.369 175.800 -0.235 0.000 1.084 44 F CA 1.344 59.288 58.000 -0.093 0.000 1.268 44 F CB -0.218 38.743 39.000 -0.065 0.000 1.009 44 F HN -0.133 nan 8.300 nan 0.000 0.486 45 N N -0.346 118.141 118.700 -0.355 0.000 2.173 45 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 45 N C 1.815 176.655 175.510 -1.116 0.000 1.025 45 N CA 1.278 53.796 53.050 -0.887 0.000 0.852 45 N CB -0.995 37.106 38.487 -0.644 0.000 0.998 45 N HN 0.307 nan 8.380 nan 0.000 0.427 46 F N 1.552 121.152 119.950 -0.583 0.000 2.202 46 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 46 F C 2.153 177.776 175.800 -0.295 0.000 1.082 46 F CA 1.358 59.176 58.000 -0.302 0.000 1.313 46 F CB -0.577 38.329 39.000 -0.156 0.000 1.024 46 F HN 0.059 nan 8.300 nan 0.000 0.495 47 G N -0.220 108.438 108.800 -0.236 0.000 2.453 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 47 G C 1.809 176.463 174.900 -0.409 0.000 1.201 47 G CA 0.622 45.576 45.100 -0.243 0.000 0.784 47 G HN 0.264 nan 8.290 nan 0.000 0.545 48 R N -0.620 119.503 120.500 -0.629 0.000 2.159 48 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 48 R C 2.330 178.270 176.300 -0.600 0.000 1.131 48 R CA 1.099 56.796 56.100 -0.673 0.000 0.982 48 R CB -0.426 29.345 30.300 -0.882 0.000 0.868 48 R HN 0.368 nan 8.270 nan 0.000 0.453 49 F N 0.473 120.072 119.950 -0.585 0.000 2.206 49 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 49 F C 2.084 177.550 175.800 -0.557 0.000 1.090 49 F CA 0.848 58.468 58.000 -0.633 0.000 1.323 49 F CB -0.359 38.114 39.000 -0.878 0.000 1.028 49 F HN -0.060 nan 8.300 nan 0.000 0.492 50 L N -1.009 120.007 121.223 -0.346 0.000 2.249 50 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 50 L C 0.331 177.066 176.870 -0.225 0.000 1.090 50 L CA 0.193 54.865 54.840 -0.280 0.000 0.802 50 L CB -0.432 41.483 42.059 -0.239 0.000 0.947 50 L HN -0.077 nan 8.230 nan 0.000 0.453 51 D N 1.088 121.341 120.400 -0.245 0.000 2.401 51 D HA 0.029 4.669 4.640 -0.000 0.000 0.254 51 D C -1.757 174.408 176.300 -0.226 0.000 1.192 51 D CA -1.537 52.336 54.000 -0.211 0.000 0.885 51 D CB 1.319 41.988 40.800 -0.218 0.000 1.147 51 D HN -0.100 nan 8.370 nan 0.000 0.478 52 P HA -0.002 nan 4.420 nan 0.000 0.234 52 P C -0.031 177.187 177.300 -0.138 0.000 1.167 52 P CA 0.782 63.796 63.100 -0.142 0.000 0.763 52 P CB 0.231 31.873 31.700 -0.096 0.000 0.835 53 N N -1.092 117.515 118.700 -0.154 0.000 2.409 53 N HA 0.091 4.831 4.740 -0.000 0.000 0.174 53 N C 0.350 175.749 175.510 -0.185 0.000 1.037 53 N CA 0.152 53.120 53.050 -0.135 0.000 0.898 53 N CB 0.043 38.465 38.487 -0.109 0.000 1.010 53 N HN 0.096 nan 8.380 nan 0.000 0.445 54 I N 1.707 122.118 120.570 -0.265 0.000 2.337 54 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 54 I C 0.129 175.939 176.117 -0.512 0.000 1.046 54 I CA -0.223 60.874 61.300 -0.338 0.000 1.324 54 I CB 1.052 38.828 38.000 -0.375 0.000 1.409 54 I HN -0.047 nan 8.210 nan 0.000 0.494 55 K N 7.590 127.699 120.400 -0.486 0.000 2.989 55 K HA 0.194 4.514 4.320 -0.000 0.000 0.264 55 K C -0.270 175.652 176.600 -1.131 0.000 1.228 55 K CA 0.219 56.019 56.287 -0.813 0.000 1.186 55 K CB -0.125 32.200 32.500 -0.292 0.000 1.409 55 K HN 0.543 nan 8.250 nan 0.000 0.271 56 M N 1.514 120.417 119.600 -1.162 0.000 2.151 56 M HA 0.303 4.783 4.480 -0.000 0.000 0.290 56 M C -1.733 174.178 176.300 -0.648 0.000 0.965 56 M CA -0.548 54.346 55.300 -0.677 0.000 0.930 56 M CB 1.273 33.625 32.600 -0.413 0.000 1.560 56 M HN 0.181 nan 8.290 nan 0.000 0.438 57 W N 3.005 124.148 121.300 -0.261 0.000 2.762 57 W HA 0.861 5.521 4.660 -0.000 0.000 0.355 57 W C -0.740 175.403 176.519 -0.627 0.000 1.124 57 W CA -1.186 55.914 57.345 -0.409 0.000 1.141 57 W CB 1.889 30.985 29.460 -0.607 0.000 1.432 57 W HN 0.727 nan 8.180 nan 0.000 0.586 58 A N 0.523 123.095 122.820 -0.415 0.000 2.520 58 A HA 0.847 5.167 4.320 -0.000 0.000 0.298 58 A C -1.420 176.039 177.584 -0.209 0.000 1.051 58 A CA -0.501 51.103 52.037 -0.721 0.000 0.690 58 A CB 1.435 19.115 19.000 -2.201 0.000 1.281 58 A HN 0.734 nan 8.150 nan 0.000 0.402 59 A N 0.601 123.378 122.820 -0.072 0.000 2.435 59 A HA 0.945 5.265 4.320 -0.000 0.000 0.296 59 A C -0.488 177.008 177.584 -0.146 0.000 1.147 59 A CA -0.142 51.783 52.037 -0.186 0.000 0.775 59 A CB 1.459 20.216 19.000 -0.405 0.000 1.340 59 A HN 2.241 nan 8.150 nan 0.000 0.427 60 V N -2.882 116.910 119.914 -0.202 0.000 2.925 60 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 60 V C -0.104 175.887 176.094 -0.172 0.000 1.104 60 V CA -0.483 61.761 62.300 -0.093 0.000 0.954 60 V CB 1.259 33.092 31.823 0.016 0.000 1.022 60 V HN 1.830 nan 8.190 nan 0.000 0.427 61 A N 3.286 126.031 122.820 -0.125 0.000 2.280 61 A HA 0.778 5.098 4.320 -0.000 0.000 0.320 61 A C -0.099 177.432 177.584 -0.088 0.000 1.366 61 A CA -0.413 51.541 52.037 -0.138 0.000 0.938 61 A CB 0.446 19.365 19.000 -0.136 0.000 1.157 61 A HN 1.915 nan 8.150 nan 0.000 0.536 62 V N 1.060 120.924 119.914 -0.084 0.000 2.427 62 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 62 V C 0.201 176.265 176.094 -0.050 0.000 1.034 62 V CA -0.837 61.432 62.300 -0.051 0.000 0.893 62 V CB 1.184 32.985 31.823 -0.037 0.000 0.982 62 V HN 0.865 nan 8.190 nan 0.000 0.452 63 E N 3.195 123.371 120.200 -0.039 0.000 2.161 63 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 63 E C 1.448 178.031 176.600 -0.029 0.000 1.185 63 E CA 0.456 56.834 56.400 -0.036 0.000 0.938 63 E CB 0.734 30.416 29.700 -0.030 0.000 1.023 63 E HN 1.047 nan 8.360 nan 0.000 0.433 64 S N 2.212 117.893 115.700 -0.031 0.000 2.387 64 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 64 S C 1.827 176.417 174.600 -0.018 0.000 1.035 64 S CA 1.319 59.505 58.200 -0.024 0.000 1.014 64 S CB -0.018 63.166 63.200 -0.026 0.000 0.836 64 S HN 0.352 nan 8.310 nan 0.000 0.466 65 S N 0.871 116.560 115.700 -0.018 0.000 2.701 65 S HA 0.228 4.698 4.470 -0.000 0.000 0.220 65 S C 1.050 175.643 174.600 -0.011 0.000 0.954 65 S CA 0.438 58.629 58.200 -0.014 0.000 0.936 65 S CB -0.485 62.706 63.200 -0.015 0.000 0.777 65 S HN 0.826 nan 8.310 nan 0.000 0.518 66 S N -0.751 114.942 115.700 -0.011 0.000 2.631 66 S HA 0.171 4.641 4.470 -0.000 0.000 0.248 66 S C -0.083 174.513 174.600 -0.005 0.000 0.949 66 S CA -0.022 58.173 58.200 -0.008 0.000 1.470 66 S CB -0.596 62.598 63.200 -0.009 0.000 1.248 66 S HN 0.441 nan 8.310 nan 0.000 0.662 67 E N 0.295 120.491 120.200 -0.007 0.000 2.389 67 E HA -0.208 4.142 4.350 -0.000 0.000 0.243 67 E C -0.513 176.086 176.600 -0.000 0.000 1.154 67 E CA 0.822 57.220 56.400 -0.004 0.000 0.723 67 E CB -1.283 28.418 29.700 0.002 0.000 1.261 67 E HN 0.465 nan 8.360 nan 0.000 0.390 68 K N 0.846 121.243 120.400 -0.006 0.000 2.292 68 K HA 0.429 4.749 4.320 -0.000 0.000 0.257 68 K C -0.504 176.093 176.600 -0.005 0.000 0.940 68 K CA -0.674 55.612 56.287 -0.001 0.000 0.811 68 K CB 0.948 33.445 32.500 -0.004 0.000 1.120 68 K HN 0.128 nan 8.250 nan 0.000 0.428 69 I N 7.379 127.955 120.570 0.010 0.000 2.471 69 I HA -0.010 4.160 4.170 -0.000 0.000 0.294 69 I C 0.963 177.080 176.117 -0.000 0.000 1.123 69 I CA 0.163 61.472 61.300 0.015 0.000 1.336 69 I CB 0.040 38.074 38.000 0.056 0.000 1.430 69 I HN 0.659 nan 8.210 nan 0.000 0.533 70 I N 4.795 125.346 120.570 -0.031 0.000 2.272 70 I HA 0.090 4.260 4.170 -0.000 0.000 0.235 70 I C 1.464 177.531 176.117 -0.084 0.000 1.071 70 I CA 0.595 61.857 61.300 -0.062 0.000 1.374 70 I CB -0.299 37.651 38.000 -0.083 0.000 1.121 70 I HN 0.582 nan 8.210 nan 0.000 0.420 71 G N 0.591 109.336 108.800 -0.090 0.000 2.568 71 G HA2 0.701 4.661 3.960 -0.000 0.000 0.313 71 G HA3 0.701 4.661 3.960 -0.000 0.000 0.313 71 G C -0.778 174.105 174.900 -0.029 0.000 1.227 71 G CA -0.602 44.439 45.100 -0.098 0.000 0.979 71 G HN 0.203 nan 8.290 nan 0.000 0.486 72 M N -0.407 119.197 119.600 0.007 0.000 2.619 72 M HA 0.854 5.334 4.480 -0.000 0.000 0.297 72 M C -1.759 174.569 176.300 0.046 0.000 1.229 72 M CA -1.010 54.345 55.300 0.092 0.000 0.860 72 M CB 2.821 35.533 32.600 0.187 0.000 1.741 72 M HN 0.434 nan 8.290 nan 0.000 0.462 73 I N 2.252 122.872 120.570 0.083 0.000 2.586 73 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 73 I C -1.836 174.418 176.117 0.229 0.000 1.147 73 I CA -0.331 61.012 61.300 0.071 0.000 1.047 73 I CB 1.935 39.897 38.000 -0.064 0.000 1.244 73 I HN 0.972 nan 8.210 nan 0.000 0.429 74 N N 8.139 126.996 118.700 0.262 0.000 2.392 74 N HA 0.702 5.442 4.740 -0.000 0.000 0.283 74 N C -1.420 174.383 175.510 0.489 0.000 1.003 74 N CA -0.563 52.689 53.050 0.337 0.000 0.892 74 N CB 1.510 40.254 38.487 0.428 0.000 1.193 74 N HN 0.359 nan 8.380 nan 0.000 0.487 75 F N 0.080 120.205 119.950 0.291 0.000 2.643 75 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 75 F C -1.286 174.856 175.800 0.570 0.000 1.096 75 F CA -1.290 56.863 58.000 0.254 0.000 0.953 75 F CB 1.198 40.255 39.000 0.096 0.000 1.345 75 F HN 0.361 nan 8.300 nan 0.000 0.468 76 F N -0.366 119.896 119.950 0.520 0.000 2.779 76 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 76 F C -1.809 174.295 175.800 0.507 0.000 1.164 76 F CA -1.289 56.946 58.000 0.391 0.000 0.924 76 F CB 1.309 40.391 39.000 0.137 0.000 1.348 76 F HN 0.696 nan 8.300 nan 0.000 0.467 77 N N 0.032 119.108 118.700 0.626 0.000 2.492 77 N HA 0.583 5.323 4.740 -0.000 0.000 0.289 77 N C -1.446 174.391 175.510 0.545 0.000 1.133 77 N CA -0.212 53.119 53.050 0.469 0.000 0.961 77 N CB 1.017 39.750 38.487 0.411 0.000 1.186 77 N HN 0.923 nan 8.380 nan 0.000 0.493 78 H N 0.817 120.090 119.070 0.338 0.000 3.068 78 H HA 0.252 4.808 4.556 -0.000 0.000 0.342 78 H C -0.942 174.506 175.328 0.200 0.000 1.284 78 H CA -0.829 55.390 56.048 0.285 0.000 1.181 78 H CB 0.478 30.461 29.762 0.367 0.000 1.898 78 H HN 0.411 nan 8.280 nan 0.000 0.540 79 M N 1.099 120.900 119.600 0.335 0.000 1.868 79 M HA 0.238 4.718 4.480 -0.000 0.000 0.227 79 M C 0.268 176.716 176.300 0.248 0.000 1.334 79 M CA 0.614 56.047 55.300 0.221 0.000 0.974 79 M CB 0.568 33.267 32.600 0.165 0.000 1.303 79 M HN 0.741 nan 8.290 nan 0.000 0.446 80 T N -0.884 113.766 114.554 0.160 0.000 3.767 80 T HA 0.166 4.516 4.350 -0.000 0.000 0.360 80 T C 0.499 175.292 174.700 0.155 0.000 1.181 80 T CA -0.302 61.883 62.100 0.141 0.000 1.110 80 T CB 0.674 69.595 68.868 0.088 0.000 1.201 80 T HN 0.863 nan 8.240 nan 0.000 0.474 81 T N 0.927 115.607 114.554 0.210 0.000 3.025 81 T HA 0.070 4.420 4.350 -0.000 0.000 0.270 81 T C 0.336 175.191 174.700 0.258 0.000 1.126 81 T CA 0.387 62.615 62.100 0.214 0.000 1.105 81 T CB -0.276 68.733 68.868 0.235 0.000 0.884 81 T HN 0.497 nan 8.240 nan 0.000 0.522 82 W N 2.000 123.262 121.300 -0.063 0.000 2.469 82 W HA 0.636 5.296 4.660 -0.000 0.000 0.320 82 W C -0.119 176.355 176.519 -0.075 0.000 1.086 82 W CA -1.322 55.980 57.345 -0.071 0.000 1.211 82 W CB 0.093 29.527 29.460 -0.043 0.000 1.298 82 W HN 0.188 nan 8.180 nan 0.000 0.525 83 D N 0.593 121.037 120.400 0.074 0.000 10.877 83 D HA -0.265 4.375 4.640 -0.000 0.000 0.348 83 D C 0.051 176.350 176.300 -0.002 0.000 3.124 83 D CA 0.465 54.504 54.000 0.064 0.000 2.670 83 D CB -0.266 40.627 40.800 0.156 0.000 1.183 83 D HN 0.233 nan 8.370 nan 0.000 0.937 84 F N 0.830 120.819 119.950 0.065 0.000 2.293 84 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 84 F C 1.602 177.438 175.800 0.060 0.000 1.089 84 F CA 0.673 58.706 58.000 0.056 0.000 1.377 84 F CB -0.080 38.944 39.000 0.040 0.000 1.051 84 F HN 0.056 nan 8.300 nan 0.000 0.511 85 K N 1.177 121.728 120.400 0.252 0.000 2.276 85 K HA 0.107 4.427 4.320 -0.000 0.000 0.283 85 K C -0.334 176.338 176.600 0.119 0.000 1.044 85 K CA -0.486 55.897 56.287 0.160 0.000 0.944 85 K CB 0.449 33.025 32.500 0.127 0.000 1.012 85 K HN -0.135 nan 8.250 nan 0.000 0.472 86 D N 1.929 122.394 120.400 0.107 0.000 2.372 86 D HA 0.087 4.727 4.640 -0.000 0.000 0.243 86 D C -0.009 176.315 176.300 0.039 0.000 1.297 86 D CA 0.080 54.127 54.000 0.079 0.000 0.958 86 D CB 0.608 41.473 40.800 0.108 0.000 1.114 86 D HN 0.444 nan 8.370 nan 0.000 0.496 87 K N -0.707 119.664 120.400 -0.048 0.000 2.444 87 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 87 K C -0.884 175.691 176.600 -0.043 0.000 0.993 87 K CA -0.847 55.413 56.287 -0.044 0.000 0.847 87 K CB 1.591 34.059 32.500 -0.054 0.000 1.340 87 K HN 0.241 nan 8.250 nan 0.000 0.446 88 I N 1.893 122.512 120.570 0.082 0.000 2.377 88 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 88 I C -1.350 174.817 176.117 0.082 0.000 0.987 88 I CA -1.050 60.320 61.300 0.117 0.000 1.185 88 I CB 1.244 39.340 38.000 0.160 0.000 1.341 88 I HN 0.601 nan 8.210 nan 0.000 0.455 89 Y N 7.448 127.587 120.300 -0.269 0.000 2.335 89 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 89 Y C -0.386 175.311 175.900 -0.337 0.000 0.977 89 Y CA -0.989 56.786 58.100 -0.540 0.000 1.114 89 Y CB 1.111 39.155 38.460 -0.693 0.000 1.182 89 Y HN 0.339 nan 8.280 nan 0.000 0.463 90 I N 6.954 126.998 120.570 -0.876 0.000 2.278 90 I HA 0.084 4.254 4.170 -0.000 0.000 0.296 90 I C 0.934 176.562 176.117 -0.816 0.000 1.121 90 I CA 0.211 61.176 61.300 -0.559 0.000 1.267 90 I CB 0.369 38.117 38.000 -0.421 0.000 1.447 90 I HN 0.777 nan 8.210 nan 0.000 0.509 91 N N 3.457 121.920 118.700 -0.395 0.000 2.216 91 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 91 N C -0.205 175.407 175.510 0.170 0.000 1.017 91 N CA 0.914 53.983 53.050 0.032 0.000 0.861 91 N CB 0.460 39.277 38.487 0.550 0.000 0.986 91 N HN 0.533 nan 8.380 nan 0.000 0.428 92 D N -0.454 120.019 120.400 0.122 0.000 2.645 92 D HA 0.397 5.037 4.640 -0.000 0.000 0.228 92 D C -1.538 174.733 176.300 -0.049 0.000 1.148 92 D CA -0.470 53.545 54.000 0.024 0.000 0.860 92 D CB 2.497 43.240 40.800 -0.095 0.000 1.548 92 D HN -0.069 nan 8.370 nan 0.000 0.460 93 L N 1.933 123.116 121.223 -0.067 0.000 2.710 93 L HA 0.459 4.799 4.340 -0.000 0.000 0.262 93 L C -2.444 174.491 176.870 0.108 0.000 0.940 93 L CA -0.520 54.305 54.840 -0.024 0.000 0.944 93 L CB 1.558 43.576 42.059 -0.068 0.000 1.348 93 L HN 0.465 nan 8.230 nan 0.000 0.425 94 Y N 5.292 125.531 120.300 -0.102 0.000 2.287 94 Y HA 0.658 5.208 4.550 -0.000 0.000 0.325 94 Y C -1.314 174.540 175.900 -0.076 0.000 1.139 94 Y CA -0.697 57.368 58.100 -0.058 0.000 1.167 94 Y CB 1.358 39.822 38.460 0.007 0.000 1.158 94 Y HN 0.449 nan 8.280 nan 0.000 0.434 95 V N 3.569 123.154 119.914 -0.548 0.000 3.170 95 V HA 0.122 4.242 4.120 -0.000 0.000 0.309 95 V C -0.007 175.637 176.094 -0.751 0.000 1.071 95 V CA -0.548 61.463 62.300 -0.483 0.000 1.063 95 V CB 1.272 32.908 31.823 -0.313 0.000 1.123 95 V HN 0.814 nan 8.190 nan 0.000 0.464 96 D N 0.807 120.960 120.400 -0.412 0.000 2.434 96 D HA -0.015 4.624 4.640 -0.000 0.000 0.252 96 D C 1.283 177.421 176.300 -0.270 0.000 1.185 96 D CA 0.219 54.040 54.000 -0.299 0.000 0.886 96 D CB 0.712 41.426 40.800 -0.143 0.000 1.148 96 D HN 0.764 nan 8.370 nan 0.000 0.483 97 E N 2.349 122.423 120.200 -0.210 0.000 2.409 97 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 97 E C -0.031 176.546 176.600 -0.039 0.000 1.024 97 E CA 0.405 56.752 56.400 -0.087 0.000 0.861 97 E CB -0.151 29.592 29.700 0.073 0.000 0.788 97 E HN 0.299 nan 8.360 nan 0.000 0.521 98 N N 1.120 119.795 118.700 -0.040 0.000 3.025 98 N HA 0.162 4.902 4.740 -0.000 0.000 0.315 98 N C -1.321 174.167 175.510 -0.037 0.000 1.511 98 N CA -0.006 53.030 53.050 -0.023 0.000 1.097 98 N CB 1.298 39.781 38.487 -0.007 0.000 1.395 98 N HN -0.011 nan 8.380 nan 0.000 0.511 99 S N 0.089 115.759 115.700 -0.049 0.000 2.674 99 S HA 0.190 4.660 4.470 -0.000 0.000 0.321 99 S C -1.451 173.114 174.600 -0.059 0.000 0.934 99 S CA -0.787 57.383 58.200 -0.050 0.000 0.827 99 S CB 0.956 64.122 63.200 -0.057 0.000 1.041 99 S HN 0.454 nan 8.310 nan 0.000 0.470 100 R N 3.180 123.653 120.500 -0.045 0.000 2.637 100 R HA 0.716 5.056 4.340 -0.000 0.000 0.291 100 R C -0.251 176.023 176.300 -0.042 0.000 0.963 100 R CA -0.278 55.795 56.100 -0.046 0.000 0.901 100 R CB 1.287 31.567 30.300 -0.032 0.000 1.160 100 R HN 0.877 nan 8.270 nan 0.000 0.457 101 V N 2.938 122.824 119.914 -0.047 0.000 5.831 101 V HA -0.327 3.793 4.120 -0.000 0.000 0.322 101 V C 0.608 176.675 176.094 -0.045 0.000 0.451 101 V CA 1.409 63.684 62.300 -0.042 0.000 0.687 101 V CB -1.710 30.095 31.823 -0.030 0.000 0.395 101 V HN 0.931 nan 8.190 nan 0.000 1.284 102 K N 0.816 121.182 120.400 -0.057 0.000 3.383 102 K HA 0.563 4.883 4.320 -0.000 0.000 0.164 102 K C 1.545 178.109 176.600 -0.060 0.000 1.145 102 K CA 0.551 56.803 56.287 -0.058 0.000 1.507 102 K CB 0.157 32.615 32.500 -0.069 0.000 2.086 102 K HN 0.511 nan 8.250 nan 0.000 0.502 103 G N -0.674 108.083 108.800 -0.072 0.000 3.462 103 G HA2 0.206 4.166 3.960 -0.000 0.000 0.168 103 G HA3 0.206 4.166 3.960 -0.000 0.000 0.168 103 G C -0.164 174.680 174.900 -0.092 0.000 1.220 103 G CA 0.234 45.291 45.100 -0.073 0.000 0.862 103 G HN 0.539 nan 8.290 nan 0.000 0.812 104 A N -0.097 122.660 122.820 -0.105 0.000 2.492 104 A HA 0.534 4.854 4.320 -0.000 0.000 0.236 104 A C 1.824 179.325 177.584 -0.137 0.000 1.078 104 A CA 1.355 53.316 52.037 -0.128 0.000 0.773 104 A CB -0.146 18.774 19.000 -0.135 0.000 1.023 104 A HN 1.937 nan 8.150 nan 0.000 0.504 105 G N 0.531 109.237 108.800 -0.158 0.000 2.579 105 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 105 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 105 G C 1.570 176.364 174.900 -0.177 0.000 1.201 105 G CA 1.117 46.120 45.100 -0.161 0.000 0.710 105 G HN 1.899 nan 8.290 nan 0.000 0.516 106 G N 0.344 109.059 108.800 -0.142 0.000 2.394 106 G HA2 0.058 4.018 3.960 -0.000 0.000 0.215 106 G HA3 0.058 4.018 3.960 -0.000 0.000 0.215 106 G C 1.582 176.382 174.900 -0.168 0.000 1.165 106 G CA 1.610 46.629 45.100 -0.135 0.000 0.784 106 G HN 0.586 nan 8.290 nan 0.000 0.535 107 K N -0.249 120.062 120.400 -0.148 0.000 2.217 107 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 107 K C 2.417 178.909 176.600 -0.180 0.000 1.051 107 K CA 0.290 56.491 56.287 -0.142 0.000 0.952 107 K CB -0.122 32.306 32.500 -0.120 0.000 0.736 107 K HN 0.241 nan 8.250 nan 0.000 0.453 108 L N 0.713 121.803 121.223 -0.222 0.000 2.044 108 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 108 L C 2.245 178.909 176.870 -0.344 0.000 1.075 108 L CA 1.044 55.727 54.840 -0.261 0.000 0.747 108 L CB -0.237 41.672 42.059 -0.251 0.000 0.903 108 L HN 0.105 nan 8.230 nan 0.000 0.435 109 I N -0.699 119.604 120.570 -0.444 0.000 2.454 109 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 109 I C 2.586 178.178 176.117 -0.874 0.000 1.156 109 I CA 0.868 61.743 61.300 -0.708 0.000 1.433 109 I CB -0.163 37.378 38.000 -0.764 0.000 1.082 109 I HN 0.399 nan 8.210 nan 0.000 0.432 110 Q N -0.021 119.453 119.800 -0.542 0.000 2.137 110 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 110 Q C 2.055 177.926 176.000 -0.215 0.000 0.960 110 Q CA 1.347 56.922 55.803 -0.379 0.000 0.847 110 Q CB -0.247 28.390 28.738 -0.168 0.000 0.915 110 Q HN 0.468 nan 8.270 nan 0.000 0.448 111 F N 0.538 120.270 119.950 -0.364 0.000 2.126 111 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 111 F C 2.015 177.567 175.800 -0.413 0.000 1.096 111 F CA 1.163 58.954 58.000 -0.349 0.000 1.255 111 F CB -0.201 38.567 39.000 -0.386 0.000 0.997 111 F HN -0.159 nan 8.300 nan 0.000 0.479 112 V N -0.420 119.212 119.914 -0.470 0.000 2.407 112 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 112 V C 2.228 178.124 176.094 -0.330 0.000 1.055 112 V CA 1.707 63.584 62.300 -0.705 0.000 1.049 112 V CB -1.075 30.201 31.823 -0.911 0.000 0.662 112 V HN 0.349 nan 8.190 nan 0.000 0.455 113 Y N 0.887 120.988 120.300 -0.332 0.000 2.128 113 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 113 Y C 2.568 178.336 175.900 -0.219 0.000 1.154 113 Y CA 1.206 59.180 58.100 -0.211 0.000 1.149 113 Y CB -1.026 37.353 38.460 -0.135 0.000 0.976 113 Y HN 0.359 nan 8.280 nan 0.000 0.505 114 D N -0.097 120.251 120.400 -0.086 0.000 2.084 114 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 114 D C 1.983 178.134 176.300 -0.247 0.000 0.990 114 D CA 1.359 55.260 54.000 -0.165 0.000 0.826 114 D CB -0.216 40.460 40.800 -0.206 0.000 0.971 114 D HN 0.324 nan 8.370 nan 0.000 0.453 115 E N 0.545 120.485 120.200 -0.432 0.000 2.268 115 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 115 E C 1.916 178.356 176.600 -0.267 0.000 0.995 115 E CA 0.539 56.695 56.400 -0.406 0.000 0.836 115 E CB -0.128 29.204 29.700 -0.614 0.000 0.763 115 E HN 0.238 nan 8.360 nan 0.000 0.491 116 A N 1.558 124.247 122.820 -0.219 0.000 1.898 116 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 116 A C 1.778 179.311 177.584 -0.084 0.000 1.183 116 A CA 1.170 53.130 52.037 -0.129 0.000 0.622 116 A CB -0.125 18.828 19.000 -0.078 0.000 0.824 116 A HN 0.012 nan 8.150 nan 0.000 0.444 117 D N 0.126 120.474 120.400 -0.087 0.000 2.144 117 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 117 D C 1.810 178.078 176.300 -0.053 0.000 0.984 117 D CA 1.248 55.211 54.000 -0.062 0.000 0.834 117 D CB -0.207 40.556 40.800 -0.061 0.000 0.955 117 D HN 0.467 nan 8.370 nan 0.000 0.465 118 K N -0.151 120.207 120.400 -0.070 0.000 2.155 118 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 118 K C 1.745 178.326 176.600 -0.033 0.000 1.052 118 K CA 0.305 56.561 56.287 -0.052 0.000 0.948 118 K CB 0.095 32.556 32.500 -0.065 0.000 0.728 118 K HN 0.031 nan 8.250 nan 0.000 0.448 119 L N -0.407 120.793 121.223 -0.039 0.000 2.395 119 L HA 0.065 4.405 4.340 -0.000 0.000 0.218 119 L C 1.286 178.169 176.870 0.021 0.000 1.130 119 L CA 1.273 56.112 54.840 -0.002 0.000 0.826 119 L CB -0.208 41.846 42.059 -0.008 0.000 0.941 119 L HN 0.449 nan 8.230 nan 0.000 0.451 120 G N -0.906 107.899 108.800 0.007 0.000 2.141 120 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 120 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 120 G C 0.555 175.475 174.900 0.033 0.000 0.982 120 G CA 0.414 45.525 45.100 0.019 0.000 0.662 120 G HN 0.403 nan 8.290 nan 0.000 0.527 121 T N -1.822 112.749 114.554 0.029 0.000 3.466 121 T HA 0.649 4.999 4.350 -0.000 0.000 0.297 121 T C -0.997 173.714 174.700 0.018 0.000 1.640 121 T CA -0.641 61.484 62.100 0.042 0.000 1.631 121 T CB 2.129 71.042 68.868 0.075 0.000 0.928 121 T HN 0.097 nan 8.240 nan 0.000 0.688 122 P HA 0.002 nan 4.420 nan 0.000 0.223 122 P C 0.724 178.008 177.300 -0.027 0.000 1.151 122 P CA 0.288 63.369 63.100 -0.031 0.000 0.787 122 P CB 0.177 31.853 31.700 -0.039 0.000 0.788 123 S N 0.618 116.327 115.700 0.014 0.000 2.437 123 S HA 0.221 4.691 4.470 -0.000 0.000 0.304 123 S C -0.057 174.606 174.600 0.105 0.000 1.167 123 S CA -0.410 57.814 58.200 0.041 0.000 1.106 123 S CB -0.875 62.350 63.200 0.042 0.000 1.099 123 S HN -0.175 nan 8.310 nan 0.000 0.524 124 V N 7.361 127.355 119.914 0.133 0.000 2.581 124 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 124 V C -0.485 175.851 176.094 0.402 0.000 1.041 124 V CA -0.745 61.708 62.300 0.253 0.000 0.907 124 V CB 1.140 33.139 31.823 0.293 0.000 0.994 124 V HN 0.837 nan 8.190 nan 0.000 0.442 125 Y N 2.950 123.406 120.300 0.260 0.000 2.609 125 Y HA 0.864 5.414 4.550 -0.000 0.000 0.336 125 Y C -1.274 174.866 175.900 0.400 0.000 1.129 125 Y CA -1.496 56.736 58.100 0.220 0.000 1.040 125 Y CB 1.375 39.857 38.460 0.037 0.000 1.310 125 Y HN 0.763 nan 8.280 nan 0.000 0.460 126 W N 0.942 122.178 121.300 -0.107 0.000 2.874 126 W HA 0.747 5.407 4.660 -0.000 0.000 0.403 126 W C -2.049 174.502 176.519 0.053 0.000 1.144 126 W CA -1.222 56.002 57.345 -0.203 0.000 1.175 126 W CB 0.575 29.799 29.460 -0.394 0.000 1.483 126 W HN 1.160 nan 8.180 nan 0.000 0.591 127 C N 0.331 119.749 119.300 0.196 0.000 3.288 127 C HA 0.973 5.433 4.460 -0.000 0.000 0.318 127 C C -0.164 175.014 174.990 0.314 0.000 1.356 127 C CA 0.118 59.212 59.018 0.126 0.000 1.359 127 C CB 1.350 29.200 27.740 0.183 0.000 1.688 127 C HN 1.126 nan 8.230 nan 0.000 0.467 128 T N -2.195 112.527 114.554 0.279 0.000 2.696 128 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 128 T C -1.389 173.441 174.700 0.217 0.000 1.095 128 T CA -0.401 61.910 62.100 0.351 0.000 1.026 128 T CB 1.160 70.309 68.868 0.470 0.000 1.390 128 T HN 0.805 nan 8.240 nan 0.000 0.513 129 D N 0.922 121.423 120.400 0.168 0.000 2.345 129 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 129 D C 1.157 177.466 176.300 0.015 0.000 1.108 129 D CA -0.096 53.939 54.000 0.059 0.000 0.894 129 D CB 1.545 42.333 40.800 -0.020 0.000 1.203 129 D HN 0.663 nan 8.370 nan 0.000 0.430 130 E N 0.543 120.735 120.200 -0.013 0.000 2.118 130 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 130 E C 1.882 178.374 176.600 -0.180 0.000 0.992 130 E CA 1.221 57.584 56.400 -0.062 0.000 0.804 130 E CB -0.003 29.685 29.700 -0.020 0.000 0.741 130 E HN 0.401 nan 8.360 nan 0.000 0.458 131 S N 1.176 116.817 115.700 -0.098 0.000 2.419 131 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 131 S C 1.198 175.733 174.600 -0.108 0.000 1.016 131 S CA 0.399 58.564 58.200 -0.058 0.000 0.974 131 S CB -0.293 62.904 63.200 -0.006 0.000 0.786 131 S HN 0.098 nan 8.310 nan 0.000 0.492 132 N N 1.717 120.349 118.700 -0.113 0.000 2.400 132 N HA 0.075 4.815 4.740 -0.000 0.000 0.267 132 N C -0.089 175.338 175.510 -0.138 0.000 1.208 132 N CA 0.191 53.229 53.050 -0.020 0.000 0.951 132 N CB 0.177 38.723 38.487 0.098 0.000 1.227 132 N HN 0.424 nan 8.380 nan 0.000 0.488 133 H N 1.731 120.829 119.070 0.046 0.000 2.553 133 H HA 0.178 4.734 4.556 -0.000 0.000 0.276 133 H C 1.768 177.091 175.328 -0.007 0.000 0.979 133 H CA 0.358 56.420 56.048 0.024 0.000 1.268 133 H CB 0.533 30.308 29.762 0.021 0.000 1.450 133 H HN 0.434 nan 8.280 nan 0.000 0.527 134 R N 0.718 121.278 120.500 0.100 0.000 2.075 134 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 134 R C 2.187 178.440 176.300 -0.077 0.000 1.126 134 R CA 1.201 57.317 56.100 0.026 0.000 0.963 134 R CB -0.119 30.206 30.300 0.041 0.000 0.858 134 R HN 0.322 nan 8.270 nan 0.000 0.435 135 A N 0.301 123.044 122.820 -0.129 0.000 1.929 135 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 135 A C 1.877 179.017 177.584 -0.740 0.000 1.176 135 A CA 1.054 52.848 52.037 -0.405 0.000 0.628 135 A CB -0.304 18.537 19.000 -0.264 0.000 0.816 135 A HN 0.431 nan 8.150 nan 0.000 0.444 136 Q N -0.570 119.015 119.800 -0.357 0.000 2.437 136 Q HA -0.054 4.286 4.340 -0.000 0.000 0.210 136 Q C 1.429 177.387 176.000 -0.070 0.000 0.972 136 Q CA 0.306 56.010 55.803 -0.166 0.000 0.903 136 Q CB -0.181 28.567 28.738 0.017 0.000 0.967 136 Q HN 0.425 nan 8.270 nan 0.000 0.486 137 L N 0.057 121.224 121.223 -0.093 0.000 2.093 137 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 137 L C 2.022 178.879 176.870 -0.021 0.000 1.085 137 L CA 1.318 56.142 54.840 -0.025 0.000 0.755 137 L CB -1.003 41.039 42.059 -0.028 0.000 0.904 137 L HN 0.287 nan 8.230 nan 0.000 0.435 138 L N -1.151 120.009 121.223 -0.105 0.000 2.034 138 L HA -0.139 4.201 4.340 -0.000 0.000 0.203 138 L C 2.463 179.440 176.870 0.178 0.000 1.074 138 L CA 1.442 56.268 54.840 -0.023 0.000 0.748 138 L CB -0.920 41.074 42.059 -0.108 0.000 0.905 138 L HN 0.224 nan 8.230 nan 0.000 0.439 139 Y N -0.288 120.130 120.300 0.197 0.000 2.219 139 Y HA -0.303 4.247 4.550 -0.000 0.000 0.283 139 Y C 2.503 178.572 175.900 0.283 0.000 1.191 139 Y CA 1.045 59.362 58.100 0.361 0.000 1.199 139 Y CB -0.757 37.984 38.460 0.468 0.000 0.972 139 Y HN 0.364 nan 8.280 nan 0.000 0.527 140 V N -1.912 118.195 119.914 0.322 0.000 2.719 140 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 140 V C 1.718 177.939 176.094 0.212 0.000 1.065 140 V CA 1.298 63.740 62.300 0.237 0.000 1.086 140 V CB -0.372 31.550 31.823 0.165 0.000 0.700 140 V HN 0.243 nan 8.190 nan 0.000 0.467 141 K N 1.333 121.849 120.400 0.194 0.000 2.103 141 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 141 K C 1.959 178.679 176.600 0.200 0.000 1.052 141 K CA 1.667 58.048 56.287 0.157 0.000 0.945 141 K CB -0.144 32.423 32.500 0.112 0.000 0.722 141 K HN 0.618 nan 8.250 nan 0.000 0.443 142 V N -3.265 116.811 119.914 0.270 0.000 3.621 142 V HA 0.346 4.466 4.120 -0.000 0.000 0.285 142 V C 0.628 177.014 176.094 0.487 0.000 1.346 142 V CA 0.298 62.804 62.300 0.344 0.000 1.104 142 V CB 0.283 32.257 31.823 0.251 0.000 0.913 142 V HN 0.229 nan 8.190 nan 0.000 0.432 143 G N 0.016 109.082 108.800 0.443 0.000 2.753 143 G HA2 0.640 4.600 3.960 -0.000 0.000 0.303 143 G HA3 0.640 4.600 3.960 -0.000 0.000 0.303 143 G C -1.643 173.445 174.900 0.313 0.000 1.242 143 G CA -0.265 45.061 45.100 0.376 0.000 0.810 143 G HN 0.779 nan 8.290 nan 0.000 0.515 144 Y N -0.999 119.328 120.300 0.045 0.000 2.519 144 Y HA 0.710 5.260 4.550 -0.000 0.000 0.336 144 Y C -0.445 175.429 175.900 -0.042 0.000 1.089 144 Y CA -1.448 56.666 58.100 0.023 0.000 1.025 144 Y CB 1.575 40.047 38.460 0.021 0.000 1.318 144 Y HN 0.531 nan 8.280 nan 0.000 0.452 145 K N 3.227 123.660 120.400 0.055 0.000 2.402 145 K HA 0.568 4.888 4.320 -0.000 0.000 0.285 145 K C -0.244 176.364 176.600 0.012 0.000 1.054 145 K CA 0.206 56.475 56.287 -0.031 0.000 1.001 145 K CB 0.290 32.818 32.500 0.045 0.000 0.946 145 K HN 0.939 nan 8.250 nan 0.000 0.473 146 A N 6.068 128.810 122.820 -0.131 0.000 2.409 146 A HA 0.238 4.558 4.320 -0.000 0.000 0.262 146 A C -1.613 175.976 177.584 0.009 0.000 1.113 146 A CA -1.278 50.735 52.037 -0.041 0.000 0.790 146 A CB 0.117 19.026 19.000 -0.152 0.000 1.046 146 A HN 0.733 nan 8.150 nan 0.000 0.496 147 P HA 0.052 nan 4.420 nan 0.000 0.269 147 P C -0.461 176.857 177.300 0.030 0.000 1.601 147 P CA 0.534 63.661 63.100 0.045 0.000 0.831 147 P CB -0.248 31.485 31.700 0.055 0.000 1.688 148 K N 0.648 121.056 120.400 0.012 0.000 2.156 148 K HA 0.553 4.873 4.320 -0.000 0.000 0.250 148 K C 0.059 176.686 176.600 0.044 0.000 0.955 148 K CA -1.037 55.259 56.287 0.015 0.000 0.855 148 K CB 2.064 34.548 32.500 -0.026 0.000 1.101 148 K HN 0.058 nan 8.250 nan 0.000 0.434 149 I N 3.013 123.638 120.570 0.090 0.000 2.382 149 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 149 I C -0.503 175.744 176.117 0.217 0.000 1.002 149 I CA -1.043 60.344 61.300 0.145 0.000 1.135 149 I CB 1.360 39.496 38.000 0.226 0.000 1.288 149 I HN 0.319 nan 8.210 nan 0.000 0.448 150 L N 7.673 128.970 121.223 0.123 0.000 2.416 150 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 150 L C -1.248 175.681 176.870 0.097 0.000 1.161 150 L CA 0.550 55.466 54.840 0.126 0.000 0.845 150 L CB 0.125 42.226 42.059 0.070 0.000 1.119 150 L HN 0.300 nan 8.230 nan 0.000 0.464 151 Y N 4.617 124.930 120.300 0.022 0.000 2.350 151 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 151 Y C -0.221 175.700 175.900 0.036 0.000 0.961 151 Y CA -0.790 57.327 58.100 0.029 0.000 1.100 151 Y CB 1.485 39.958 38.460 0.022 0.000 1.179 151 Y HN 0.474 nan 8.280 nan 0.000 0.454 152 K N 2.595 123.061 120.400 0.111 0.000 2.221 152 K HA 0.522 4.842 4.320 -0.000 0.000 0.243 152 K C -0.462 176.223 176.600 0.142 0.000 0.968 152 K CA -1.296 55.060 56.287 0.116 0.000 0.846 152 K CB 2.436 34.994 32.500 0.097 0.000 1.141 152 K HN 0.576 nan 8.250 nan 0.000 0.434 153 R N 1.853 122.451 120.500 0.165 0.000 2.590 153 R HA 0.024 4.364 4.340 -0.000 0.000 0.274 153 R C -0.424 176.016 176.300 0.234 0.000 1.061 153 R CA -0.013 56.210 56.100 0.205 0.000 1.081 153 R CB 0.532 30.967 30.300 0.225 0.000 0.984 153 R HN 0.439 nan 8.270 nan 0.000 0.448 154 K N 2.142 122.639 120.400 0.162 0.000 2.484 154 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 154 K C 0.806 177.389 176.600 -0.029 0.000 1.013 154 K CA 1.027 57.356 56.287 0.071 0.000 1.029 154 K CB 0.531 33.060 32.500 0.048 0.000 0.902 154 K HN 0.966 nan 8.250 nan 0.000 0.481 155 G N 1.950 110.671 108.800 -0.132 0.000 2.195 155 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 155 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 155 G C -0.404 174.156 174.900 -0.565 0.000 0.984 155 G CA -0.017 44.865 45.100 -0.363 0.000 0.633 155 G HN 0.591 nan 8.290 nan 0.000 0.525 156 Y N 0.000 120.316 120.300 0.027 0.000 2.660 156 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 156 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 156 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758