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 1p6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFNGTWNVYA QENYENFLRT VGLPEDIIKV AKDVNPVIEI EQNGNEFVVT DATA SEQUENCE SKTPKQTHSN SFTVGKESEI TSMDGKKIKV TVQLEGGKLI CKSDKFSHIQ DATA SEQUENCE EVNGDEMVEK ITIGSSTLTR KSKRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.069 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 1 A CB 0.000 18.840 19.000 -0.267 0.000 0.831 2 F N 2.305 122.396 119.950 0.235 0.000 2.615 2 F HA 0.187 4.715 4.527 0.001 0.000 0.297 2 F C 1.150 177.206 175.800 0.426 0.000 1.124 2 F CA 0.523 58.719 58.000 0.328 0.000 1.451 2 F CB 0.034 39.228 39.000 0.323 0.000 1.103 2 F HN 0.248 nan 8.300 nan 0.000 0.569 3 N N 1.078 119.994 118.700 0.360 0.000 2.411 3 N HA 0.300 5.040 4.740 0.001 0.000 0.261 3 N C 0.190 175.829 175.510 0.214 0.000 1.248 3 N CA 1.387 54.576 53.050 0.233 0.000 0.885 3 N CB 0.384 38.918 38.487 0.078 0.000 1.062 3 N HN 0.419 nan 8.380 nan 0.000 0.471 4 G N 1.730 110.647 108.800 0.195 0.000 2.357 4 G HA2 -0.040 3.921 3.960 0.001 0.000 0.289 4 G HA3 -0.040 3.921 3.960 0.001 0.000 0.289 4 G C -1.493 173.400 174.900 -0.012 0.000 1.302 4 G CA -0.796 44.291 45.100 -0.022 0.000 0.936 4 G HN 0.445 nan 8.290 nan 0.000 0.513 5 T N 0.513 114.937 114.554 -0.216 0.000 2.795 5 T HA 0.610 4.960 4.350 0.001 0.000 0.282 5 T C -1.205 173.335 174.700 -0.266 0.000 0.980 5 T CA 0.191 62.239 62.100 -0.086 0.000 1.012 5 T CB 0.937 69.777 68.868 -0.047 0.000 0.936 5 T HN 0.466 nan 8.240 nan 0.000 0.457 6 W N 2.415 123.756 121.300 0.069 0.000 2.683 6 W HA 0.441 5.101 4.660 0.001 0.000 0.329 6 W C 0.127 176.690 176.519 0.072 0.000 1.037 6 W CA -0.784 56.606 57.345 0.077 0.000 1.232 6 W CB 0.978 30.492 29.460 0.090 0.000 1.390 6 W HN 0.416 nan 8.180 nan 0.000 0.465 7 N N 2.321 121.187 118.700 0.276 0.000 2.422 7 N HA 0.292 5.033 4.740 0.001 0.000 0.266 7 N C -1.090 174.564 175.510 0.240 0.000 1.007 7 N CA -0.159 53.015 53.050 0.207 0.000 0.941 7 N CB 1.486 40.061 38.487 0.147 0.000 1.115 7 N HN 0.226 nan 8.380 nan 0.000 0.492 8 V N 6.214 126.216 119.914 0.147 0.000 2.470 8 V HA 0.013 4.133 4.120 0.001 0.000 0.276 8 V C 0.596 176.728 176.094 0.064 0.000 1.040 8 V CA 0.133 62.456 62.300 0.038 0.000 1.008 8 V CB -0.071 31.730 31.823 -0.036 0.000 0.990 8 V HN 0.699 nan 8.190 nan 0.000 0.477 9 Y N 3.221 123.534 120.300 0.022 0.000 2.430 9 Y HA 0.817 5.367 4.550 0.001 0.000 0.248 9 Y C 0.449 176.348 175.900 -0.002 0.000 1.108 9 Y CA -0.026 58.083 58.100 0.015 0.000 1.264 9 Y CB 0.342 38.817 38.460 0.025 0.000 1.172 9 Y HN 0.513 nan 8.280 nan 0.000 0.520 10 A N 1.030 123.611 122.820 -0.399 0.000 2.547 10 A HA 0.687 5.008 4.320 0.001 0.000 0.297 10 A C -1.508 175.911 177.584 -0.276 0.000 1.056 10 A CA -0.785 51.104 52.037 -0.246 0.000 0.688 10 A CB 1.467 20.335 19.000 -0.221 0.000 1.282 10 A HN 0.295 nan 8.150 nan 0.000 0.400 11 Q N 1.466 121.150 119.800 -0.193 0.000 2.275 11 Q HA 0.372 4.712 4.340 0.001 0.000 0.266 11 Q C -1.374 174.556 176.000 -0.117 0.000 1.002 11 Q CA -0.356 55.298 55.803 -0.248 0.000 0.761 11 Q CB 2.690 31.185 28.738 -0.404 0.000 1.255 11 Q HN 0.805 nan 8.270 nan 0.000 0.446 12 E N 1.620 121.754 120.200 -0.111 0.000 2.175 12 E HA 0.184 4.534 4.350 0.001 0.000 0.278 12 E C -0.219 176.382 176.600 0.000 0.000 0.969 12 E CA -0.598 55.777 56.400 -0.041 0.000 0.796 12 E CB 0.843 30.511 29.700 -0.053 0.000 1.104 12 E HN 0.581 nan 8.360 nan 0.000 0.395 13 N N 1.428 120.159 118.700 0.053 0.000 2.747 13 N HA -0.281 4.459 4.740 0.001 0.000 0.249 13 N C -0.342 175.280 175.510 0.188 0.000 1.107 13 N CA 0.625 53.730 53.050 0.092 0.000 0.707 13 N CB -1.598 36.929 38.487 0.067 0.000 1.054 13 N HN 0.756 nan 8.380 nan 0.000 0.555 14 Y N -0.278 120.037 120.300 0.025 0.000 2.314 14 Y HA -0.117 4.433 4.550 0.001 0.000 0.293 14 Y C 2.210 178.187 175.900 0.129 0.000 1.129 14 Y CA 1.530 59.667 58.100 0.062 0.000 1.201 14 Y CB 0.135 38.599 38.460 0.006 0.000 0.999 14 Y HN 0.463 nan 8.280 nan 0.000 0.541 15 E N 0.181 120.426 120.200 0.075 0.000 2.028 15 E HA -0.226 4.124 4.350 0.001 0.000 0.191 15 E C 1.761 178.359 176.600 -0.002 0.000 0.988 15 E CA 1.409 57.793 56.400 -0.027 0.000 0.799 15 E CB -0.058 29.643 29.700 0.001 0.000 0.755 15 E HN 0.437 nan 8.360 nan 0.000 0.447 16 N N 0.013 118.743 118.700 0.050 0.000 2.244 16 N HA -0.149 4.591 4.740 0.001 0.000 0.183 16 N C 1.584 177.127 175.510 0.056 0.000 1.016 16 N CA 0.716 53.789 53.050 0.038 0.000 0.866 16 N CB -0.340 38.173 38.487 0.043 0.000 0.980 16 N HN 0.208 nan 8.380 nan 0.000 0.430 17 F N 1.576 121.525 119.950 -0.001 0.000 2.171 17 F HA -0.016 4.511 4.527 0.001 0.000 0.300 17 F C 1.935 177.721 175.800 -0.023 0.000 1.090 17 F CA 0.956 58.966 58.000 0.018 0.000 1.293 17 F CB -0.142 38.915 39.000 0.094 0.000 1.013 17 F HN -0.077 nan 8.300 nan 0.000 0.486 18 L N 0.279 121.485 121.223 -0.029 0.000 2.156 18 L HA -0.128 4.213 4.340 0.001 0.000 0.208 18 L C 2.624 179.386 176.870 -0.181 0.000 1.095 18 L CA 0.730 55.469 54.840 -0.168 0.000 0.770 18 L CB -0.595 41.336 42.059 -0.212 0.000 0.914 18 L HN 0.088 nan 8.230 nan 0.000 0.439 19 R N -0.505 119.916 120.500 -0.131 0.000 2.066 19 R HA -0.086 4.255 4.340 0.001 0.000 0.232 19 R C 2.147 178.364 176.300 -0.139 0.000 1.131 19 R CA 1.758 57.792 56.100 -0.109 0.000 0.955 19 R CB -1.353 28.904 30.300 -0.072 0.000 0.851 19 R HN 0.278 nan 8.270 nan 0.000 0.432 20 T N 1.947 116.397 114.554 -0.173 0.000 2.665 20 T HA -0.107 4.243 4.350 0.001 0.000 0.268 20 T C 2.067 176.624 174.700 -0.239 0.000 1.035 20 T CA 1.645 63.628 62.100 -0.195 0.000 1.151 20 T CB -0.341 68.385 68.868 -0.237 0.000 0.862 20 T HN 0.002 nan 8.240 nan 0.000 0.438 21 V N 0.681 120.380 119.914 -0.358 0.000 2.828 21 V HA -0.001 4.119 4.120 0.001 0.000 0.260 21 V C 2.084 178.071 176.094 -0.178 0.000 1.101 21 V CA 1.507 63.623 62.300 -0.306 0.000 1.123 21 V CB -1.288 30.320 31.823 -0.359 0.000 0.704 21 V HN 0.840 nan 8.190 nan 0.000 0.493 22 G N -0.993 107.717 108.800 -0.150 0.000 2.141 22 G HA2 -0.182 3.778 3.960 0.001 0.000 0.231 22 G HA3 -0.182 3.778 3.960 0.001 0.000 0.231 22 G C -0.030 174.817 174.900 -0.087 0.000 0.984 22 G CA -0.146 44.892 45.100 -0.103 0.000 0.660 22 G HN 0.281 nan 8.290 nan 0.000 0.525 23 L N 1.280 122.445 121.223 -0.098 0.000 2.452 23 L HA 0.397 4.737 4.340 0.001 0.000 0.267 23 L C -1.338 175.492 176.870 -0.067 0.000 1.188 23 L CA -1.134 53.659 54.840 -0.079 0.000 0.821 23 L CB -0.045 41.962 42.059 -0.087 0.000 1.102 23 L HN 0.044 nan 8.230 nan 0.000 0.470 24 P HA 0.181 nan 4.420 nan 0.000 0.284 24 P C 0.350 177.624 177.300 -0.044 0.000 1.253 24 P CA -0.520 62.554 63.100 -0.043 0.000 0.800 24 P CB 1.016 32.696 31.700 -0.034 0.000 0.961 25 E N 1.532 121.709 120.200 -0.039 0.000 2.147 25 E HA -0.216 4.134 4.350 0.001 0.000 0.199 25 E C 1.085 177.666 176.600 -0.033 0.000 1.005 25 E CA 1.520 57.898 56.400 -0.037 0.000 0.810 25 E CB -0.259 29.424 29.700 -0.029 0.000 0.736 25 E HN 0.539 nan 8.360 nan 0.000 0.460 26 D N 0.240 120.624 120.400 -0.027 0.000 2.144 26 D HA -0.114 4.527 4.640 0.001 0.000 0.199 26 D C 2.134 178.421 176.300 -0.022 0.000 0.984 26 D CA 0.793 54.780 54.000 -0.020 0.000 0.834 26 D CB -0.055 40.736 40.800 -0.016 0.000 0.955 26 D HN 0.253 nan 8.370 nan 0.000 0.465 27 I N 0.870 121.423 120.570 -0.028 0.000 2.406 27 I HA -0.140 4.030 4.170 0.001 0.000 0.249 27 I C 2.483 178.575 176.117 -0.042 0.000 1.122 27 I CA 0.299 61.581 61.300 -0.029 0.000 1.431 27 I CB 0.052 38.033 38.000 -0.032 0.000 1.087 27 I HN -0.075 nan 8.210 nan 0.000 0.424 28 I N 0.977 121.513 120.570 -0.058 0.000 2.163 28 I HA -0.338 3.833 4.170 0.001 0.000 0.243 28 I C 2.472 178.550 176.117 -0.066 0.000 1.085 28 I CA 1.561 62.809 61.300 -0.086 0.000 1.347 28 I CB -0.514 37.433 38.000 -0.088 0.000 1.044 28 I HN 0.219 nan 8.210 nan 0.000 0.408 29 K N 0.421 120.798 120.400 -0.040 0.000 2.074 29 K HA -0.187 4.133 4.320 0.001 0.000 0.209 29 K C 2.040 178.634 176.600 -0.011 0.000 1.048 29 K CA 1.574 57.848 56.287 -0.022 0.000 0.926 29 K CB -0.320 32.173 32.500 -0.013 0.000 0.713 29 K HN 0.231 nan 8.250 nan 0.000 0.444 30 V N 1.098 121.006 119.914 -0.010 0.000 2.255 30 V HA -0.185 3.936 4.120 0.001 0.000 0.243 30 V C 2.417 178.519 176.094 0.013 0.000 1.038 30 V CA 1.868 64.171 62.300 0.006 0.000 1.008 30 V CB -0.782 31.045 31.823 0.007 0.000 0.645 30 V HN 0.335 nan 8.190 nan 0.000 0.449 31 A N 1.469 124.286 122.820 -0.006 0.000 1.917 31 A HA -0.303 4.018 4.320 0.001 0.000 0.219 31 A C 2.246 179.845 177.584 0.025 0.000 1.182 31 A CA 2.496 54.534 52.037 0.002 0.000 0.633 31 A CB -0.661 18.308 19.000 -0.052 0.000 0.819 31 A HN 0.750 nan 8.150 nan 0.000 0.448 32 K N -0.892 119.476 120.400 -0.054 0.000 2.281 32 K HA -0.171 4.150 4.320 0.001 0.000 0.203 32 K C 0.106 176.811 176.600 0.175 0.000 1.046 32 K CA 1.713 58.001 56.287 0.002 0.000 0.938 32 K CB -0.296 32.178 32.500 -0.043 0.000 0.737 32 K HN 0.299 nan 8.250 nan 0.000 0.458 33 D N 1.018 121.488 120.400 0.116 0.000 2.349 33 D HA 0.060 4.701 4.640 0.001 0.000 0.214 33 D C -0.341 176.027 176.300 0.113 0.000 1.063 33 D CA 0.094 54.159 54.000 0.108 0.000 0.847 33 D CB 0.559 41.400 40.800 0.068 0.000 0.933 33 D HN -0.002 nan 8.370 nan 0.000 0.513 34 V N 1.923 121.925 119.914 0.147 0.000 2.370 34 V HA 0.241 4.361 4.120 0.001 0.000 0.279 34 V C 0.074 176.234 176.094 0.109 0.000 1.029 34 V CA -0.894 61.479 62.300 0.121 0.000 0.870 34 V CB 1.232 33.125 31.823 0.117 0.000 0.984 34 V HN -0.040 nan 8.190 nan 0.000 0.451 35 N N 6.566 125.304 118.700 0.064 0.000 2.437 35 N HA 0.463 5.204 4.740 0.001 0.000 0.259 35 N C -2.376 173.158 175.510 0.040 0.000 0.983 35 N CA -1.242 51.821 53.050 0.021 0.000 0.937 35 N CB 1.866 40.367 38.487 0.024 0.000 1.122 35 N HN 0.452 nan 8.380 nan 0.000 0.499 36 P HA 0.241 nan 4.420 nan 0.000 0.276 36 P C -0.515 176.830 177.300 0.075 0.000 1.261 36 P CA -0.459 62.676 63.100 0.059 0.000 0.800 36 P CB 1.168 32.904 31.700 0.060 0.000 1.066 37 V N 2.016 121.986 119.914 0.094 0.000 2.398 37 V HA 0.311 4.431 4.120 0.001 0.000 0.286 37 V C 0.480 176.660 176.094 0.143 0.000 1.026 37 V CA -0.545 61.827 62.300 0.121 0.000 0.868 37 V CB 1.027 32.911 31.823 0.102 0.000 0.982 37 V HN 0.346 nan 8.190 nan 0.000 0.443 38 I N 4.296 124.986 120.570 0.200 0.000 2.328 38 I HA 0.377 4.547 4.170 0.001 0.000 0.287 38 I C 0.129 176.422 176.117 0.294 0.000 1.012 38 I CA -0.374 61.056 61.300 0.217 0.000 1.195 38 I CB 1.246 39.357 38.000 0.185 0.000 1.350 38 I HN 0.506 nan 8.210 nan 0.000 0.464 39 E N 7.508 127.837 120.200 0.215 0.000 2.200 39 E HA 0.514 4.865 4.350 0.001 0.000 0.283 39 E C -0.902 175.825 176.600 0.211 0.000 1.015 39 E CA -0.464 56.057 56.400 0.200 0.000 0.819 39 E CB 1.722 31.495 29.700 0.121 0.000 1.081 39 E HN 0.478 nan 8.360 nan 0.000 0.397 40 I N 3.291 124.015 120.570 0.256 0.000 2.478 40 I HA 0.201 4.372 4.170 0.001 0.000 0.287 40 I C -0.210 175.992 176.117 0.141 0.000 1.042 40 I CA -0.521 60.918 61.300 0.231 0.000 1.067 40 I CB 1.751 39.968 38.000 0.361 0.000 1.233 40 I HN 0.246 nan 8.210 nan 0.000 0.431 41 E N 6.251 126.480 120.200 0.049 0.000 2.028 41 E HA 0.192 4.543 4.350 0.001 0.000 0.266 41 E C -0.594 175.917 176.600 -0.149 0.000 0.962 41 E CA -0.336 56.047 56.400 -0.030 0.000 0.784 41 E CB 1.244 30.923 29.700 -0.036 0.000 1.114 41 E HN 0.421 nan 8.360 nan 0.000 0.414 42 Q N 3.395 123.078 119.800 -0.195 0.000 2.398 42 Q HA 0.091 4.431 4.340 0.001 0.000 0.251 42 Q C 0.388 176.206 176.000 -0.304 0.000 0.999 42 Q CA -0.250 55.279 55.803 -0.456 0.000 0.874 42 Q CB 0.534 29.020 28.738 -0.420 0.000 1.215 42 Q HN 0.352 nan 8.270 nan 0.000 0.470 43 N N 3.416 121.934 118.700 -0.304 0.000 2.207 43 N HA 0.017 4.758 4.740 0.001 0.000 0.182 43 N C 0.585 175.999 175.510 -0.159 0.000 1.020 43 N CA 1.923 54.866 53.050 -0.179 0.000 0.858 43 N CB 0.419 38.823 38.487 -0.138 0.000 0.991 43 N HN 0.693 nan 8.380 nan 0.000 0.427 44 G N -0.820 107.855 108.800 -0.209 0.000 3.178 44 G HA2 -0.034 3.926 3.960 0.001 0.000 0.134 44 G HA3 -0.034 3.926 3.960 0.001 0.000 0.134 44 G C 0.276 175.112 174.900 -0.106 0.000 1.143 44 G CA -0.143 44.887 45.100 -0.117 0.000 1.487 44 G HN 0.186 nan 8.290 nan 0.000 0.711 45 N N 1.847 120.540 118.700 -0.011 0.000 2.412 45 N HA 0.174 4.914 4.740 0.001 0.000 0.184 45 N C 0.063 175.670 175.510 0.161 0.000 1.101 45 N CA 0.413 53.534 53.050 0.119 0.000 0.881 45 N CB 0.358 38.906 38.487 0.101 0.000 0.969 45 N HN 0.562 nan 8.380 nan 0.000 0.459 46 E N -0.156 120.022 120.200 -0.037 0.000 2.231 46 E HA 0.328 4.678 4.350 0.001 0.000 0.277 46 E C -0.848 175.580 176.600 -0.287 0.000 0.999 46 E CA -0.228 56.139 56.400 -0.055 0.000 0.827 46 E CB 1.159 30.809 29.700 -0.084 0.000 1.101 46 E HN -0.061 nan 8.360 nan 0.000 0.393 47 F N 0.460 120.143 119.950 -0.445 0.000 2.599 47 F HA 0.438 4.966 4.527 0.001 0.000 0.311 47 F C -0.516 174.936 175.800 -0.580 0.000 1.076 47 F CA -0.944 56.700 58.000 -0.594 0.000 0.937 47 F CB 1.948 40.273 39.000 -1.124 0.000 1.282 47 F HN 0.091 nan 8.300 nan 0.000 0.460 48 V N 3.064 122.876 119.914 -0.169 0.000 2.509 48 V HA 0.437 4.557 4.120 0.001 0.000 0.289 48 V C -1.178 174.917 176.094 0.002 0.000 1.026 48 V CA -0.672 61.571 62.300 -0.095 0.000 0.872 48 V CB 1.709 33.494 31.823 -0.063 0.000 1.017 48 V HN 0.521 nan 8.190 nan 0.000 0.436 49 V N 3.770 123.716 119.914 0.055 0.000 2.459 49 V HA 0.785 4.905 4.120 0.001 0.000 0.295 49 V C 0.161 176.314 176.094 0.099 0.000 1.029 49 V CA -0.274 62.101 62.300 0.125 0.000 0.874 49 V CB 2.067 34.017 31.823 0.211 0.000 0.985 49 V HN 0.920 nan 8.190 nan 0.000 0.438 50 T N 2.267 116.881 114.554 0.100 0.000 2.921 50 T HA 0.497 4.848 4.350 0.001 0.000 0.297 50 T C -0.732 174.036 174.700 0.113 0.000 1.013 50 T CA -0.403 61.745 62.100 0.079 0.000 0.990 50 T CB 1.750 70.645 68.868 0.045 0.000 1.023 50 T HN 0.586 nan 8.240 nan 0.000 0.447 51 S N 3.298 119.077 115.700 0.132 0.000 2.462 51 S HA 0.574 5.044 4.470 0.001 0.000 0.294 51 S C -0.543 174.132 174.600 0.126 0.000 1.144 51 S CA -0.744 57.541 58.200 0.142 0.000 1.088 51 S CB 0.241 63.542 63.200 0.168 0.000 1.009 51 S HN 0.721 nan 8.310 nan 0.000 0.484 52 K N 2.547 123.012 120.400 0.109 0.000 2.203 52 K HA 0.672 4.992 4.320 0.001 0.000 0.251 52 K C -0.622 176.030 176.600 0.087 0.000 0.944 52 K CA -0.791 55.552 56.287 0.092 0.000 0.829 52 K CB 1.996 34.543 32.500 0.079 0.000 1.125 52 K HN 0.496 nan 8.250 nan 0.000 0.430 53 T N 1.454 116.055 114.554 0.079 0.000 2.812 53 T HA 0.345 4.696 4.350 0.001 0.000 0.294 53 T C -2.750 171.986 174.700 0.060 0.000 1.159 53 T CA -1.472 60.671 62.100 0.072 0.000 1.008 53 T CB 1.712 70.627 68.868 0.078 0.000 1.289 53 T HN 0.276 nan 8.240 nan 0.000 0.514 54 P HA 0.164 nan 4.420 nan 0.000 0.262 54 P C -0.058 177.268 177.300 0.044 0.000 1.199 54 P CA 0.464 63.591 63.100 0.045 0.000 0.763 54 P CB -0.032 31.692 31.700 0.041 0.000 0.790 55 K N 0.226 120.650 120.400 0.040 0.000 3.349 55 K HA -0.216 4.105 4.320 0.001 0.000 0.310 55 K C 0.148 176.775 176.600 0.045 0.000 1.267 55 K CA 0.874 57.184 56.287 0.038 0.000 0.920 55 K CB -1.232 31.288 32.500 0.033 0.000 1.240 55 K HN 0.548 nan 8.250 nan 0.000 0.453 56 Q N -0.028 119.804 119.800 0.055 0.000 2.309 56 Q HA 0.380 4.720 4.340 0.001 0.000 0.273 56 Q C -0.596 175.453 176.000 0.082 0.000 1.040 56 Q CA -0.289 55.554 55.803 0.066 0.000 0.834 56 Q CB 2.666 31.444 28.738 0.068 0.000 1.345 56 Q HN 0.293 nan 8.270 nan 0.000 0.414 57 T N -1.002 113.608 114.554 0.094 0.000 2.883 57 T HA 0.668 5.019 4.350 0.001 0.000 0.301 57 T C -1.405 173.391 174.700 0.161 0.000 1.158 57 T CA -0.599 61.567 62.100 0.110 0.000 1.007 57 T CB 2.248 71.161 68.868 0.076 0.000 1.186 57 T HN 0.652 nan 8.240 nan 0.000 0.499 58 H N 0.037 119.145 119.070 0.064 0.000 2.894 58 H HA 0.772 5.328 4.556 0.001 0.000 0.367 58 H C -1.348 174.024 175.328 0.074 0.000 1.144 58 H CA -0.255 55.831 56.048 0.064 0.000 1.180 58 H CB 2.201 32.005 29.762 0.070 0.000 1.758 58 H HN 0.811 nan 8.280 nan 0.000 0.541 59 S N 2.752 118.060 115.700 -0.655 0.000 2.595 59 S HA 0.551 5.022 4.470 0.001 0.000 0.281 59 S C -1.151 173.222 174.600 -0.378 0.000 1.117 59 S CA -0.928 57.056 58.200 -0.360 0.000 0.873 59 S CB 1.663 64.778 63.200 -0.141 0.000 1.108 59 S HN 0.785 nan 8.310 nan 0.000 0.477 60 N N -0.413 118.230 118.700 -0.095 0.000 2.494 60 N HA 0.671 5.411 4.740 0.001 0.000 0.270 60 N C -1.681 173.918 175.510 0.149 0.000 1.285 60 N CA -0.520 52.563 53.050 0.054 0.000 0.812 60 N CB 2.124 40.699 38.487 0.147 0.000 1.557 60 N HN 0.437 nan 8.380 nan 0.000 0.487 61 S N 0.410 116.228 115.700 0.196 0.000 2.570 61 S HA 0.876 5.346 4.470 0.001 0.000 0.286 61 S C -1.682 173.098 174.600 0.301 0.000 1.099 61 S CA -0.601 57.650 58.200 0.085 0.000 0.913 61 S CB 0.823 64.034 63.200 0.020 0.000 1.085 61 S HN 0.510 nan 8.310 nan 0.000 0.480 62 F N -1.548 118.424 119.950 0.037 0.000 2.807 62 F HA 0.707 5.234 4.527 0.001 0.000 0.316 62 F C -1.053 174.795 175.800 0.079 0.000 1.162 62 F CA -0.826 57.184 58.000 0.017 0.000 0.910 62 F CB 1.001 39.970 39.000 -0.052 0.000 1.314 62 F HN 0.346 nan 8.300 nan 0.000 0.454 63 T N 1.579 116.264 114.554 0.219 0.000 2.928 63 T HA 0.526 4.877 4.350 0.001 0.000 0.296 63 T C -0.843 173.964 174.700 0.178 0.000 1.000 63 T CA -0.648 61.547 62.100 0.158 0.000 0.989 63 T CB 1.947 70.870 68.868 0.092 0.000 1.005 63 T HN 0.697 nan 8.240 nan 0.000 0.442 64 V N 2.609 122.641 119.914 0.196 0.000 2.720 64 V HA 0.299 4.419 4.120 0.001 0.000 0.307 64 V C 1.505 177.654 176.094 0.092 0.000 1.071 64 V CA 1.447 63.830 62.300 0.138 0.000 1.199 64 V CB 0.350 32.269 31.823 0.160 0.000 0.900 64 V HN 1.299 nan 8.190 nan 0.000 0.494 65 G N 3.484 112.321 108.800 0.062 0.000 2.295 65 G HA2 -0.262 3.699 3.960 0.001 0.000 0.287 65 G HA3 -0.262 3.699 3.960 0.001 0.000 0.287 65 G C -0.085 174.842 174.900 0.045 0.000 1.055 65 G CA 0.722 45.849 45.100 0.045 0.000 0.922 65 G HN 0.897 nan 8.290 nan 0.000 0.503 66 K N -0.303 120.127 120.400 0.049 0.000 2.571 66 K HA 0.382 4.703 4.320 0.001 0.000 0.252 66 K C -0.340 176.286 176.600 0.043 0.000 0.956 66 K CA -0.896 55.419 56.287 0.046 0.000 0.822 66 K CB 1.183 33.717 32.500 0.057 0.000 1.286 66 K HN 0.042 nan 8.250 nan 0.000 0.439 67 E N 1.040 121.258 120.200 0.030 0.000 2.437 67 E HA 0.154 4.504 4.350 0.001 0.000 0.263 67 E C -0.864 175.755 176.600 0.031 0.000 1.030 67 E CA 0.671 57.085 56.400 0.023 0.000 0.934 67 E CB 1.012 30.721 29.700 0.016 0.000 0.943 67 E HN 0.465 nan 8.360 nan 0.000 0.444 68 S N 0.915 116.629 115.700 0.023 0.000 2.550 68 S HA 0.207 4.677 4.470 0.001 0.000 0.270 68 S C -1.228 173.376 174.600 0.006 0.000 1.145 68 S CA -0.872 57.346 58.200 0.030 0.000 0.852 68 S CB 1.489 64.730 63.200 0.069 0.000 1.119 68 S HN 0.535 nan 8.310 nan 0.000 0.465 69 E N 2.687 122.893 120.200 0.010 0.000 2.044 69 E HA 0.294 4.644 4.350 0.001 0.000 0.282 69 E C -0.798 175.792 176.600 -0.017 0.000 1.031 69 E CA -0.372 56.023 56.400 -0.008 0.000 0.824 69 E CB 0.283 29.983 29.700 0.001 0.000 1.076 69 E HN 0.305 nan 8.360 nan 0.000 0.395 70 I N 3.342 123.875 120.570 -0.062 0.000 2.783 70 I HA 0.164 4.335 4.170 0.001 0.000 0.312 70 I C 1.097 177.157 176.117 -0.094 0.000 0.988 70 I CA -0.429 60.817 61.300 -0.090 0.000 1.182 70 I CB 1.701 39.596 38.000 -0.175 0.000 1.368 70 I HN 0.635 nan 8.210 nan 0.000 0.511 71 T N -1.552 112.978 114.554 -0.040 0.000 3.460 71 T HA 0.118 4.468 4.350 0.001 0.000 0.304 71 T C 0.359 175.061 174.700 0.003 0.000 0.991 71 T CA -0.399 61.698 62.100 -0.005 0.000 0.975 71 T CB -0.255 68.682 68.868 0.115 0.000 1.196 71 T HN 0.420 nan 8.240 nan 0.000 0.490 72 S N 2.808 118.464 115.700 -0.073 0.000 2.481 72 S HA 0.281 4.752 4.470 0.001 0.000 0.282 72 S C 1.291 175.900 174.600 0.014 0.000 1.243 72 S CA -0.329 57.879 58.200 0.013 0.000 1.078 72 S CB -0.581 62.688 63.200 0.115 0.000 0.916 72 S HN 0.462 nan 8.310 nan 0.000 0.495 73 M N 3.206 122.851 119.600 0.074 0.000 2.480 73 M HA -0.223 4.257 4.480 0.001 0.000 0.192 73 M C 0.188 176.509 176.300 0.034 0.000 0.489 73 M CA 1.536 56.925 55.300 0.149 0.000 0.472 73 M CB -2.447 30.437 32.600 0.473 0.000 1.682 73 M HN 0.924 nan 8.290 nan 0.000 0.796 74 D N -3.344 117.016 120.400 -0.066 0.000 2.292 74 D HA 0.312 4.952 4.640 0.001 0.000 0.322 74 D C 1.229 177.468 176.300 -0.101 0.000 1.087 74 D CA 1.150 55.088 54.000 -0.102 0.000 0.857 74 D CB -0.476 40.245 40.800 -0.132 0.000 1.445 74 D HN 0.401 nan 8.370 nan 0.000 0.528 75 G N 1.068 109.806 108.800 -0.103 0.000 2.284 75 G HA2 -0.409 3.552 3.960 0.001 0.000 0.261 75 G HA3 -0.409 3.552 3.960 0.001 0.000 0.261 75 G C 0.449 175.310 174.900 -0.065 0.000 0.997 75 G CA 0.956 46.011 45.100 -0.075 0.000 0.621 75 G HN 0.724 nan 8.290 nan 0.000 0.534 76 K N 0.618 120.964 120.400 -0.090 0.000 2.188 76 K HA 0.502 4.822 4.320 0.001 0.000 0.246 76 K C -0.050 176.498 176.600 -0.088 0.000 1.026 76 K CA 0.458 56.692 56.287 -0.089 0.000 0.871 76 K CB 0.210 32.641 32.500 -0.117 0.000 1.042 76 K HN 0.239 nan 8.250 nan 0.000 0.509 77 K N 1.871 122.225 120.400 -0.077 0.000 2.553 77 K HA 0.460 4.780 4.320 0.001 0.000 0.250 77 K C -1.189 175.373 176.600 -0.063 0.000 0.953 77 K CA -0.665 55.584 56.287 -0.064 0.000 0.800 77 K CB 1.401 33.882 32.500 -0.032 0.000 1.243 77 K HN 0.574 nan 8.250 nan 0.000 0.435 78 I N -2.692 117.836 120.570 -0.071 0.000 3.099 78 I HA 0.436 4.607 4.170 0.001 0.000 0.308 78 I C -1.362 174.732 176.117 -0.039 0.000 1.405 78 I CA -1.074 60.195 61.300 -0.052 0.000 0.953 78 I CB 1.556 39.522 38.000 -0.057 0.000 1.324 78 I HN 0.434 nan 8.210 nan 0.000 0.495 79 K N 1.928 122.316 120.400 -0.020 0.000 2.349 79 K HA 0.548 4.869 4.320 0.001 0.000 0.289 79 K C -0.699 175.899 176.600 -0.002 0.000 1.064 79 K CA -0.296 55.986 56.287 -0.008 0.000 0.947 79 K CB 1.221 33.721 32.500 -0.001 0.000 1.007 79 K HN 0.380 nan 8.250 nan 0.000 0.478 80 V N 2.375 122.286 119.914 -0.005 0.000 2.667 80 V HA 0.186 4.306 4.120 0.001 0.000 0.308 80 V C 0.175 176.265 176.094 -0.006 0.000 1.048 80 V CA -0.663 61.640 62.300 0.005 0.000 0.928 80 V CB 2.040 33.859 31.823 -0.007 0.000 1.004 80 V HN 0.688 nan 8.190 nan 0.000 0.444 81 T N 3.914 118.465 114.554 -0.006 0.000 2.749 81 T HA 0.569 4.919 4.350 0.001 0.000 0.287 81 T C -0.625 174.050 174.700 -0.041 0.000 0.970 81 T CA -0.255 61.837 62.100 -0.013 0.000 0.980 81 T CB 0.662 69.527 68.868 -0.005 0.000 0.924 81 T HN 0.391 nan 8.240 nan 0.000 0.456 82 V N 6.875 126.766 119.914 -0.038 0.000 2.532 82 V HA 0.653 4.773 4.120 0.001 0.000 0.295 82 V C -0.307 175.766 176.094 -0.034 0.000 1.041 82 V CA -0.628 61.632 62.300 -0.067 0.000 0.926 82 V CB 1.545 33.353 31.823 -0.026 0.000 0.992 82 V HN 0.933 nan 8.190 nan 0.000 0.457 83 Q N 3.863 123.628 119.800 -0.058 0.000 2.378 83 Q HA 0.567 4.907 4.340 0.001 0.000 0.262 83 Q C -2.100 173.888 176.000 -0.020 0.000 0.978 83 Q CA -0.790 55.001 55.803 -0.020 0.000 0.918 83 Q CB 2.066 30.796 28.738 -0.014 0.000 1.415 83 Q HN 0.548 nan 8.270 nan 0.000 0.409 84 L N 1.666 122.906 121.223 0.029 0.000 2.334 84 L HA 0.431 4.772 4.340 0.001 0.000 0.275 84 L C 0.323 177.236 176.870 0.070 0.000 1.036 84 L CA -0.500 54.380 54.840 0.066 0.000 0.807 84 L CB 1.334 43.479 42.059 0.142 0.000 1.231 84 L HN 0.725 nan 8.230 nan 0.000 0.438 85 E N 2.307 122.558 120.200 0.086 0.000 3.306 85 E HA 0.250 4.600 4.350 0.001 0.000 0.197 85 E C 0.737 177.390 176.600 0.088 0.000 0.980 85 E CA 0.445 56.886 56.400 0.069 0.000 1.259 85 E CB 1.217 30.947 29.700 0.049 0.000 1.112 85 E HN 0.948 nan 8.360 nan 0.000 0.458 86 G N 1.402 110.274 108.800 0.120 0.000 4.886 86 G HA2 -0.367 3.593 3.960 0.001 0.000 0.305 86 G HA3 -0.367 3.593 3.960 0.001 0.000 0.305 86 G C 0.988 175.986 174.900 0.163 0.000 1.483 86 G CA -0.040 45.133 45.100 0.123 0.000 1.029 86 G HN 0.473 nan 8.290 nan 0.000 0.746 87 G N 0.712 109.576 108.800 0.106 0.000 3.371 87 G HA2 0.491 4.452 3.960 0.001 0.000 0.248 87 G HA3 0.491 4.452 3.960 0.001 0.000 0.248 87 G C 0.332 175.340 174.900 0.181 0.000 1.161 87 G CA 1.093 46.231 45.100 0.063 0.000 0.796 87 G HN 0.657 nan 8.290 nan 0.000 0.539 88 K N 0.513 121.057 120.400 0.240 0.000 2.690 88 K HA 0.410 4.731 4.320 0.001 0.000 0.243 88 K C -1.487 175.192 176.600 0.132 0.000 0.982 88 K CA -0.755 55.647 56.287 0.191 0.000 0.955 88 K CB 1.442 33.994 32.500 0.087 0.000 1.185 88 K HN 0.063 nan 8.250 nan 0.000 0.467 89 L N 5.287 126.544 121.223 0.057 0.000 2.292 89 L HA 0.530 4.870 4.340 0.001 0.000 0.284 89 L C -1.317 175.446 176.870 -0.178 0.000 1.065 89 L CA -0.180 54.545 54.840 -0.192 0.000 0.806 89 L CB 0.874 42.563 42.059 -0.616 0.000 1.175 89 L HN 0.514 nan 8.230 nan 0.000 0.431 90 I N 5.004 125.472 120.570 -0.170 0.000 2.476 90 I HA 0.314 4.485 4.170 0.001 0.000 0.281 90 I C -0.648 175.366 176.117 -0.173 0.000 1.040 90 I CA -0.032 61.181 61.300 -0.146 0.000 1.094 90 I CB 1.323 39.272 38.000 -0.084 0.000 1.219 90 I HN 0.499 nan 8.210 nan 0.000 0.450 91 C N 5.155 124.326 119.300 -0.214 0.000 2.364 91 C HA 0.909 5.369 4.460 0.001 0.000 0.356 91 C C 0.199 175.128 174.990 -0.101 0.000 1.201 91 C CA -0.632 58.275 59.018 -0.185 0.000 2.227 91 C CB 1.225 28.810 27.740 -0.259 0.000 2.387 91 C HN 0.890 nan 8.230 nan 0.000 0.546 92 K N 0.852 121.240 120.400 -0.019 0.000 2.685 92 K HA 0.601 4.922 4.320 0.001 0.000 0.290 92 K C -1.049 175.600 176.600 0.082 0.000 1.018 92 K CA -0.088 56.204 56.287 0.009 0.000 0.860 92 K CB 1.664 34.138 32.500 -0.044 0.000 1.498 92 K HN 0.962 nan 8.250 nan 0.000 0.390 93 S N 0.350 116.113 115.700 0.105 0.000 2.800 93 S HA 0.274 4.744 4.470 0.001 0.000 0.293 93 S C -0.306 174.337 174.600 0.072 0.000 1.209 93 S CA -0.145 58.112 58.200 0.096 0.000 0.884 93 S CB 0.801 64.083 63.200 0.136 0.000 1.244 93 S HN 0.628 nan 8.310 nan 0.000 0.540 94 D N 1.102 121.536 120.400 0.057 0.000 2.311 94 D HA 0.057 4.698 4.640 0.001 0.000 0.212 94 D C 1.010 177.337 176.300 0.045 0.000 0.972 94 D CA 1.702 55.725 54.000 0.039 0.000 0.887 94 D CB -0.130 40.685 40.800 0.026 0.000 0.915 94 D HN 0.603 nan 8.370 nan 0.000 0.497 95 K N -2.160 118.287 120.400 0.079 0.000 2.596 95 K HA 0.170 4.491 4.320 0.001 0.000 0.202 95 K C -0.476 176.206 176.600 0.135 0.000 1.638 95 K CA -0.489 55.844 56.287 0.077 0.000 1.022 95 K CB -0.404 32.130 32.500 0.057 0.000 1.382 95 K HN 0.110 nan 8.250 nan 0.000 0.622 96 F N 2.234 122.179 119.950 -0.008 0.000 2.492 96 F HA 0.764 5.291 4.527 0.001 0.000 0.327 96 F C -0.807 174.991 175.800 -0.003 0.000 1.079 96 F CA -0.195 57.806 58.000 0.002 0.000 0.967 96 F CB 1.943 40.944 39.000 0.002 0.000 1.169 96 F HN 0.160 nan 8.300 nan 0.000 0.472 97 S N 3.204 118.339 115.700 -0.942 0.000 2.552 97 S HA 0.420 4.890 4.470 0.001 0.000 0.272 97 S C -2.094 172.004 174.600 -0.836 0.000 1.150 97 S CA -0.677 57.115 58.200 -0.680 0.000 0.849 97 S CB 1.320 64.338 63.200 -0.303 0.000 1.113 97 S HN 1.072 nan 8.310 nan 0.000 0.458 98 H N 1.725 120.438 119.070 -0.594 0.000 3.224 98 H HA 0.559 5.116 4.556 0.001 0.000 0.331 98 H C -1.558 173.599 175.328 -0.284 0.000 1.002 98 H CA -0.846 54.947 56.048 -0.425 0.000 1.473 98 H CB 0.583 30.129 29.762 -0.359 0.000 1.830 98 H HN 0.592 nan 8.280 nan 0.000 0.485 99 I N 3.894 124.472 120.570 0.014 0.000 2.412 99 I HA 0.260 4.430 4.170 0.001 0.000 0.296 99 I C -0.138 176.010 176.117 0.052 0.000 0.987 99 I CA -0.482 60.812 61.300 -0.011 0.000 1.180 99 I CB 1.478 39.449 38.000 -0.049 0.000 1.340 99 I HN 0.691 nan 8.210 nan 0.000 0.455 100 Q N 4.138 123.938 119.800 -0.000 0.000 2.303 100 Q HA 0.400 4.740 4.340 0.001 0.000 0.267 100 Q C -1.069 175.024 176.000 0.154 0.000 1.011 100 Q CA -0.380 55.440 55.803 0.029 0.000 0.740 100 Q CB 1.767 30.421 28.738 -0.139 0.000 1.250 100 Q HN 0.587 nan 8.270 nan 0.000 0.458 101 E N 1.791 122.050 120.200 0.098 0.000 2.191 101 E HA 0.569 4.920 4.350 0.001 0.000 0.274 101 E C -1.319 175.287 176.600 0.011 0.000 0.948 101 E CA -0.753 55.698 56.400 0.085 0.000 0.802 101 E CB 2.032 31.748 29.700 0.026 0.000 1.137 101 E HN 0.288 nan 8.360 nan 0.000 0.397 102 V N 3.485 123.364 119.914 -0.058 0.000 2.623 102 V HA 0.342 4.462 4.120 0.001 0.000 0.304 102 V C -1.089 174.968 176.094 -0.062 0.000 1.054 102 V CA -1.003 61.213 62.300 -0.139 0.000 0.882 102 V CB 1.872 33.451 31.823 -0.406 0.000 1.002 102 V HN 0.603 nan 8.190 nan 0.000 0.424 103 N N 3.666 122.375 118.700 0.016 0.000 2.576 103 N HA 0.647 5.387 4.740 0.001 0.000 0.269 103 N C 0.504 176.052 175.510 0.063 0.000 1.058 103 N CA 0.620 53.685 53.050 0.026 0.000 0.860 103 N CB 1.782 40.287 38.487 0.030 0.000 1.249 103 N HN 1.054 nan 8.380 nan 0.000 0.525 104 G N 2.202 111.031 108.800 0.049 0.000 2.561 104 G HA2 -0.349 3.611 3.960 0.001 0.000 0.289 104 G HA3 -0.349 3.611 3.960 0.001 0.000 0.289 104 G C 0.155 175.127 174.900 0.119 0.000 1.169 104 G CA 0.389 45.523 45.100 0.057 0.000 0.980 104 G HN 0.481 nan 8.290 nan 0.000 0.550 105 D N 2.360 122.820 120.400 0.099 0.000 2.328 105 D HA 0.243 4.884 4.640 0.001 0.000 0.226 105 D C 0.601 177.089 176.300 0.313 0.000 1.066 105 D CA 0.542 54.597 54.000 0.093 0.000 0.861 105 D CB 0.244 41.035 40.800 -0.015 0.000 0.912 105 D HN 0.392 nan 8.370 nan 0.000 0.521 106 E N 0.517 120.925 120.200 0.346 0.000 2.183 106 E HA 0.392 4.742 4.350 0.001 0.000 0.271 106 E C -0.483 176.282 176.600 0.275 0.000 0.919 106 E CA -0.467 56.148 56.400 0.359 0.000 0.781 106 E CB 2.676 32.498 29.700 0.204 0.000 1.140 106 E HN 0.082 nan 8.360 nan 0.000 0.402 107 M N 2.214 121.905 119.600 0.151 0.000 2.530 107 M HA 0.463 4.944 4.480 0.001 0.000 0.307 107 M C -1.700 174.544 176.300 -0.093 0.000 1.161 107 M CA -0.798 54.398 55.300 -0.175 0.000 0.903 107 M CB 1.884 34.035 32.600 -0.749 0.000 1.711 107 M HN 0.203 nan 8.290 nan 0.000 0.451 108 V N 2.986 122.846 119.914 -0.090 0.000 2.656 108 V HA 0.579 4.700 4.120 0.001 0.000 0.307 108 V C -1.033 175.008 176.094 -0.088 0.000 1.051 108 V CA -0.639 61.610 62.300 -0.085 0.000 0.893 108 V CB 2.167 33.959 31.823 -0.052 0.000 0.999 108 V HN 0.898 nan 8.190 nan 0.000 0.426 109 E N 2.695 122.822 120.200 -0.122 0.000 2.293 109 E HA 0.579 4.930 4.350 0.001 0.000 0.270 109 E C -1.357 175.120 176.600 -0.205 0.000 0.879 109 E CA -0.925 55.400 56.400 -0.125 0.000 0.756 109 E CB 2.870 32.498 29.700 -0.119 0.000 1.208 109 E HN 0.523 nan 8.360 nan 0.000 0.428 110 K N 2.697 122.962 120.400 -0.225 0.000 2.626 110 K HA 0.350 4.670 4.320 0.001 0.000 0.223 110 K C -1.105 175.280 176.600 -0.358 0.000 0.992 110 K CA -0.515 55.623 56.287 -0.247 0.000 1.024 110 K CB 0.761 33.168 32.500 -0.156 0.000 1.225 110 K HN 0.272 nan 8.250 nan 0.000 0.498 111 I N 1.592 121.872 120.570 -0.483 0.000 2.396 111 I HA 0.273 4.443 4.170 0.001 0.000 0.292 111 I C 0.232 176.197 176.117 -0.254 0.000 0.999 111 I CA -0.033 60.944 61.300 -0.538 0.000 1.310 111 I CB 1.731 39.371 38.000 -0.600 0.000 1.404 111 I HN 0.378 nan 8.210 nan 0.000 0.496 112 T N 6.432 120.860 114.554 -0.210 0.000 2.912 112 T HA 0.720 5.070 4.350 0.001 0.000 0.299 112 T C -0.503 174.232 174.700 0.057 0.000 1.052 112 T CA -0.408 61.681 62.100 -0.018 0.000 0.996 112 T CB 1.476 70.290 68.868 -0.091 0.000 1.070 112 T HN 0.270 nan 8.240 nan 0.000 0.465 113 I N 2.297 122.954 120.570 0.145 0.000 2.529 113 I HA 0.510 4.680 4.170 0.001 0.000 0.284 113 I C 0.886 177.031 176.117 0.048 0.000 1.088 113 I CA -0.328 61.049 61.300 0.128 0.000 1.062 113 I CB 1.364 39.418 38.000 0.090 0.000 1.218 113 I HN 0.970 nan 8.210 nan 0.000 0.442 114 G N 4.674 113.497 108.800 0.039 0.000 2.561 114 G HA2 -0.298 3.663 3.960 0.001 0.000 0.289 114 G HA3 -0.298 3.663 3.960 0.001 0.000 0.289 114 G C 0.546 175.453 174.900 0.012 0.000 1.169 114 G CA 0.490 45.599 45.100 0.015 0.000 0.980 114 G HN 0.525 nan 8.290 nan 0.000 0.550 115 S N 0.078 115.783 115.700 0.008 0.000 2.577 115 S HA 0.485 4.955 4.470 0.001 0.000 0.219 115 S C 0.734 175.349 174.600 0.025 0.000 0.962 115 S CA 0.938 59.143 58.200 0.010 0.000 0.921 115 S CB 0.519 63.721 63.200 0.003 0.000 0.789 115 S HN 0.931 nan 8.310 nan 0.000 0.497 116 S N 2.532 118.259 115.700 0.044 0.000 2.410 116 S HA 0.419 4.889 4.470 0.001 0.000 0.304 116 S C -0.341 174.365 174.600 0.176 0.000 1.095 116 S CA -0.335 57.922 58.200 0.095 0.000 1.089 116 S CB 0.314 63.554 63.200 0.067 0.000 0.968 116 S HN 0.207 nan 8.310 nan 0.000 0.480 117 T N 5.789 120.416 114.554 0.122 0.000 2.779 117 T HA 0.466 4.816 4.350 0.001 0.000 0.280 117 T C -0.828 173.877 174.700 0.009 0.000 0.987 117 T CA -0.422 61.713 62.100 0.060 0.000 0.966 117 T CB 1.068 69.926 68.868 -0.017 0.000 0.933 117 T HN 0.510 nan 8.240 nan 0.000 0.442 118 L N 3.677 124.804 121.223 -0.159 0.000 2.296 118 L HA 0.560 4.900 4.340 0.001 0.000 0.286 118 L C -0.187 176.493 176.870 -0.316 0.000 1.023 118 L CA 0.005 54.649 54.840 -0.326 0.000 0.812 118 L CB 1.547 43.099 42.059 -0.844 0.000 1.223 118 L HN 0.584 nan 8.230 nan 0.000 0.421 119 T N 5.400 119.811 114.554 -0.238 0.000 2.801 119 T HA 0.466 4.816 4.350 0.001 0.000 0.306 119 T C -0.064 174.482 174.700 -0.258 0.000 1.020 119 T CA -0.425 61.544 62.100 -0.218 0.000 0.948 119 T CB 0.314 69.095 68.868 -0.145 0.000 0.962 119 T HN 0.438 nan 8.240 nan 0.000 0.465 120 R N 2.858 123.186 120.500 -0.286 0.000 2.255 120 R HA 0.396 4.736 4.340 0.001 0.000 0.326 120 R C -0.213 175.922 176.300 -0.275 0.000 0.986 120 R CA -0.663 55.255 56.100 -0.304 0.000 0.847 120 R CB 1.412 31.531 30.300 -0.302 0.000 1.111 120 R HN 0.449 nan 8.270 nan 0.000 0.452 121 K N 1.577 121.753 120.400 -0.374 0.000 2.182 121 K HA 0.358 4.679 4.320 0.001 0.000 0.262 121 K C -0.491 175.764 176.600 -0.575 0.000 0.957 121 K CA -0.466 55.547 56.287 -0.457 0.000 0.842 121 K CB 1.948 34.103 32.500 -0.576 0.000 1.099 121 K HN 0.670 nan 8.250 nan 0.000 0.438 122 S N 1.493 117.105 115.700 -0.147 0.000 2.607 122 S HA 0.576 5.046 4.470 0.001 0.000 0.273 122 S C -1.482 173.452 174.600 0.557 0.000 1.148 122 S CA -1.051 57.266 58.200 0.194 0.000 0.833 122 S CB 1.993 65.312 63.200 0.200 0.000 1.130 122 S HN 0.488 nan 8.310 nan 0.000 0.470 123 K N 0.840 121.581 120.400 0.568 0.000 2.397 123 K HA 0.510 4.831 4.320 0.001 0.000 0.253 123 K C -0.597 176.117 176.600 0.190 0.000 0.932 123 K CA -0.667 55.861 56.287 0.401 0.000 0.795 123 K CB 1.718 34.338 32.500 0.201 0.000 1.159 123 K HN 0.756 nan 8.250 nan 0.000 0.424 124 R N 3.799 124.192 120.500 -0.178 0.000 2.489 124 R HA 0.279 4.619 4.340 0.001 0.000 0.287 124 R C -0.478 175.600 176.300 -0.371 0.000 1.053 124 R CA 0.260 55.894 56.100 -0.775 0.000 1.036 124 R CB 0.190 29.669 30.300 -1.369 0.000 0.966 124 R HN 0.571 nan 8.270 nan 0.000 0.432 125 V N 0.000 119.723 119.914 -0.318 0.000 2.409 125 V HA 0.000 4.120 4.120 0.001 0.000 0.244 125 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 125 V CB 0.000 31.718 31.823 -0.176 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556