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 3ap7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLNNLQNIIY NPVIPFVGTI PDQLDPGTLI VIRGHVPSDA DRFQVDLQNG DATA SEQUENCE SSVKPRADVA FHFNPRFKRA GCIVCNTLIN EKWGREEITY DTPFKREKSF DATA SEQUENCE EIVIMVLKDK FQVAVNGKHT LLYGHRIGPE KIDTLGIYGK VNIHSIGFSF DATA SEQUENCE S 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.613 174.600 0.022 0.000 1.055 4 S CA 0.000 58.211 58.200 0.019 0.000 1.107 4 S CB 0.000 63.214 63.200 0.023 0.000 0.593 5 L N 0.476 121.714 121.223 0.026 0.000 2.567 5 L HA 0.309 4.646 4.340 -0.004 0.000 0.225 5 L C 0.198 177.097 176.870 0.049 0.000 1.119 5 L CA 0.123 54.982 54.840 0.032 0.000 0.871 5 L CB -0.292 41.783 42.059 0.027 0.000 1.036 5 L HN 0.542 nan 8.230 nan 0.000 0.459 6 N N 1.084 119.814 118.700 0.050 0.000 2.527 6 N HA 0.124 4.862 4.740 -0.004 0.000 0.236 6 N C -0.208 175.328 175.510 0.044 0.000 0.999 6 N CA 0.032 53.117 53.050 0.059 0.000 0.935 6 N CB 1.232 39.759 38.487 0.066 0.000 1.132 6 N HN 0.122 nan 8.380 nan 0.000 0.511 7 N N 0.905 119.627 118.700 0.036 0.000 2.197 7 N HA 0.254 4.991 4.740 -0.004 0.000 0.201 7 N C -0.245 175.275 175.510 0.018 0.000 1.148 7 N CA 0.145 53.210 53.050 0.026 0.000 0.883 7 N CB 0.950 39.448 38.487 0.018 0.000 1.012 7 N HN 0.340 nan 8.380 nan 0.000 0.507 8 L N 0.166 121.398 121.223 0.016 0.000 2.279 8 L HA 0.478 4.816 4.340 -0.004 0.000 0.262 8 L C -0.224 176.673 176.870 0.045 0.000 1.019 8 L CA -0.967 53.876 54.840 0.005 0.000 0.823 8 L CB 1.874 43.905 42.059 -0.047 0.000 1.358 8 L HN -0.065 nan 8.230 nan 0.000 0.432 9 Q N 0.049 119.899 119.800 0.084 0.000 2.226 9 Q HA 0.334 4.671 4.340 -0.004 0.000 0.256 9 Q C -0.670 175.468 176.000 0.230 0.000 0.962 9 Q CA -0.697 55.203 55.803 0.162 0.000 0.887 9 Q CB 1.226 30.112 28.738 0.246 0.000 1.282 9 Q HN 0.539 nan 8.270 nan 0.000 0.449 10 N N 0.415 119.238 118.700 0.205 0.000 2.725 10 N HA -0.200 4.537 4.740 -0.004 0.000 0.251 10 N C -1.137 174.492 175.510 0.198 0.000 1.031 10 N CA 0.140 53.323 53.050 0.221 0.000 0.720 10 N CB -1.290 37.366 38.487 0.282 0.000 0.930 10 N HN 0.457 nan 8.380 nan 0.000 0.543 11 I N 0.839 121.428 120.570 0.031 0.000 2.529 11 I HA 0.148 4.315 4.170 -0.004 0.000 0.284 11 I C 0.607 176.559 176.117 -0.275 0.000 1.082 11 I CA -0.121 61.062 61.300 -0.196 0.000 1.406 11 I CB 0.533 38.308 38.000 -0.376 0.000 1.405 11 I HN 0.117 nan 8.210 nan 0.000 0.548 12 I N 6.927 127.295 120.570 -0.338 0.000 2.406 12 I HA 0.297 4.464 4.170 -0.004 0.000 0.290 12 I C -0.643 175.236 176.117 -0.396 0.000 0.999 12 I CA -0.636 60.510 61.300 -0.257 0.000 1.124 12 I CB 1.184 39.099 38.000 -0.142 0.000 1.289 12 I HN 0.361 nan 8.210 nan 0.000 0.441 13 Y N 3.716 123.994 120.300 -0.037 0.000 2.360 13 Y HA 0.282 4.830 4.550 -0.004 0.000 0.337 13 Y C 1.232 177.104 175.900 -0.047 0.000 1.039 13 Y CA -0.676 57.396 58.100 -0.045 0.000 1.109 13 Y CB 0.838 39.283 38.460 -0.025 0.000 1.201 13 Y HN 0.662 nan 8.280 nan 0.000 0.458 14 N N 2.263 121.025 118.700 0.104 0.000 2.705 14 N HA -0.144 4.593 4.740 -0.004 0.000 0.255 14 N C -2.637 172.887 175.510 0.024 0.000 1.008 14 N CA -0.539 52.543 53.050 0.053 0.000 0.742 14 N CB -0.092 38.428 38.487 0.056 0.000 0.906 14 N HN 0.368 nan 8.380 nan 0.000 0.541 15 P HA 0.107 nan 4.420 nan 0.000 0.272 15 P C 0.158 177.487 177.300 0.049 0.000 1.223 15 P CA -0.300 62.804 63.100 0.007 0.000 0.784 15 P CB 0.893 32.488 31.700 -0.175 0.000 0.923 16 V N 3.245 123.224 119.914 0.108 0.000 2.637 16 V HA 0.048 4.166 4.120 -0.004 0.000 0.296 16 V C 0.804 176.969 176.094 0.118 0.000 1.046 16 V CA 0.018 62.373 62.300 0.093 0.000 1.066 16 V CB 0.126 32.001 31.823 0.088 0.000 0.968 16 V HN 0.349 nan 8.190 nan 0.000 0.483 17 I N 6.358 126.976 120.570 0.080 0.000 2.354 17 I HA 0.406 4.574 4.170 -0.004 0.000 0.292 17 I C -1.724 174.446 176.117 0.089 0.000 0.989 17 I CA -2.591 58.757 61.300 0.081 0.000 1.188 17 I CB 1.214 39.242 38.000 0.046 0.000 1.342 17 I HN 0.524 nan 8.210 nan 0.000 0.457 18 P HA 0.260 nan 4.420 nan 0.000 0.276 18 P C -1.046 176.289 177.300 0.058 0.000 1.230 18 P CA -0.172 62.979 63.100 0.086 0.000 0.776 18 P CB 0.837 32.671 31.700 0.223 0.000 0.888 19 F N 3.523 123.362 119.950 -0.185 0.000 2.427 19 F HA 0.454 4.979 4.527 -0.004 0.000 0.346 19 F C -1.047 174.637 175.800 -0.193 0.000 1.120 19 F CA -0.747 57.171 58.000 -0.136 0.000 1.033 19 F CB 1.372 40.307 39.000 -0.109 0.000 1.126 19 F HN 0.050 nan 8.300 nan 0.000 0.462 20 V N 5.943 125.362 119.914 -0.825 0.000 2.419 20 V HA 0.714 4.832 4.120 -0.004 0.000 0.287 20 V C -0.032 175.555 176.094 -0.845 0.000 1.017 20 V CA -0.493 61.426 62.300 -0.634 0.000 0.844 20 V CB 1.051 32.741 31.823 -0.223 0.000 1.011 20 V HN 1.045 nan 8.190 nan 0.000 0.429 21 G N 1.934 110.229 108.800 -0.842 0.000 2.571 21 G HA2 0.596 4.553 3.960 -0.004 0.000 0.304 21 G HA3 0.596 4.553 3.960 -0.004 0.000 0.304 21 G C -0.571 174.285 174.900 -0.073 0.000 1.314 21 G CA -0.552 44.265 45.100 -0.471 0.000 0.975 21 G HN 0.434 nan 8.290 nan 0.000 0.485 22 T N 1.779 116.321 114.554 -0.020 0.000 2.851 22 T HA 0.251 4.598 4.350 -0.004 0.000 0.298 22 T C 0.723 175.440 174.700 0.029 0.000 0.977 22 T CA 0.248 62.351 62.100 0.005 0.000 1.126 22 T CB 0.508 69.365 68.868 -0.017 0.000 0.916 22 T HN 0.260 nan 8.240 nan 0.000 0.529 23 I N 6.929 127.508 120.570 0.015 0.000 2.436 23 I HA 0.145 4.312 4.170 -0.004 0.000 0.289 23 I C -1.022 174.986 176.117 -0.182 0.000 1.083 23 I CA -1.868 59.375 61.300 -0.094 0.000 1.372 23 I CB 1.255 39.273 38.000 0.030 0.000 1.408 23 I HN 0.494 nan 8.210 nan 0.000 0.516 24 P HA 0.050 nan 4.420 nan 0.000 0.245 24 P C -0.125 176.880 177.300 -0.491 0.000 1.212 24 P CA 0.861 63.789 63.100 -0.286 0.000 0.774 24 P CB 0.333 31.915 31.700 -0.197 0.000 0.999 25 D N -1.502 118.426 120.400 -0.787 0.000 2.643 25 D HA 0.174 4.812 4.640 -0.004 0.000 0.283 25 D C -0.811 175.188 176.300 -0.503 0.000 1.242 25 D CA -0.590 52.878 54.000 -0.887 0.000 0.863 25 D CB 1.035 40.861 40.800 -1.623 0.000 1.382 25 D HN -0.213 nan 8.370 nan 0.000 0.444 26 Q N 0.499 120.126 119.800 -0.287 0.000 2.352 26 Q HA 0.310 4.647 4.340 -0.004 0.000 0.260 26 Q C -0.044 176.031 176.000 0.125 0.000 0.976 26 Q CA -0.046 55.727 55.803 -0.051 0.000 0.881 26 Q CB 1.146 29.859 28.738 -0.041 0.000 1.235 26 Q HN 0.312 nan 8.270 nan 0.000 0.419 27 L N 3.620 124.941 121.223 0.163 0.000 2.423 27 L HA 0.140 4.477 4.340 -0.004 0.000 0.249 27 L C -0.289 176.660 176.870 0.132 0.000 1.276 27 L CA -0.386 54.588 54.840 0.223 0.000 1.199 27 L CB -0.462 41.746 42.059 0.249 0.000 1.407 27 L HN 0.476 nan 8.230 nan 0.000 0.410 28 D N 2.184 122.662 120.400 0.130 0.000 2.358 28 D HA 0.219 4.856 4.640 -0.004 0.000 0.244 28 D C -2.165 174.181 176.300 0.078 0.000 1.163 28 D CA -1.618 52.427 54.000 0.076 0.000 0.945 28 D CB 0.655 41.496 40.800 0.070 0.000 1.152 28 D HN 0.069 nan 8.370 nan 0.000 0.451 29 P HA 0.110 nan 4.420 nan 0.000 0.262 29 P C 0.766 178.099 177.300 0.054 0.000 1.182 29 P CA 0.739 63.865 63.100 0.042 0.000 0.761 29 P CB 0.518 32.232 31.700 0.024 0.000 0.795 30 G N 1.576 110.410 108.800 0.055 0.000 2.213 30 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.236 30 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.236 30 G C 0.362 175.303 174.900 0.067 0.000 0.991 30 G CA -0.063 45.069 45.100 0.054 0.000 0.629 30 G HN 0.582 nan 8.290 nan 0.000 0.517 31 T N 2.068 116.680 114.554 0.096 0.000 2.916 31 T HA 0.506 4.853 4.350 -0.004 0.000 0.303 31 T C 0.548 175.290 174.700 0.071 0.000 1.025 31 T CA 0.354 62.513 62.100 0.098 0.000 1.142 31 T CB 0.925 69.906 68.868 0.188 0.000 0.947 31 T HN 0.369 nan 8.240 nan 0.000 0.544 32 L N 3.923 125.145 121.223 -0.003 0.000 2.329 32 L HA 0.606 4.943 4.340 -0.004 0.000 0.279 32 L C -0.227 176.603 176.870 -0.068 0.000 1.014 32 L CA -0.903 53.927 54.840 -0.017 0.000 0.814 32 L CB 1.479 43.513 42.059 -0.042 0.000 1.257 32 L HN 0.499 nan 8.230 nan 0.000 0.424 33 I N 3.198 123.732 120.570 -0.060 0.000 2.389 33 I HA 0.405 4.572 4.170 -0.004 0.000 0.288 33 I C -0.710 175.272 176.117 -0.225 0.000 0.999 33 I CA -0.745 60.427 61.300 -0.213 0.000 1.129 33 I CB 2.071 40.026 38.000 -0.076 0.000 1.288 33 I HN 0.200 nan 8.210 nan 0.000 0.444 34 V N 7.678 127.395 119.914 -0.329 0.000 2.407 34 V HA 0.503 4.620 4.120 -0.004 0.000 0.291 34 V C -0.181 175.782 176.094 -0.218 0.000 1.018 34 V CA -0.398 61.778 62.300 -0.207 0.000 0.842 34 V CB 1.880 33.602 31.823 -0.169 0.000 0.996 34 V HN 0.497 nan 8.190 nan 0.000 0.426 35 I N 5.304 125.809 120.570 -0.109 0.000 2.447 35 I HA 0.564 4.731 4.170 -0.004 0.000 0.287 35 I C -0.094 176.023 176.117 -0.000 0.000 1.023 35 I CA -0.549 60.705 61.300 -0.076 0.000 1.083 35 I CB 1.906 39.900 38.000 -0.009 0.000 1.245 35 I HN 0.465 nan 8.210 nan 0.000 0.434 36 R N 4.106 124.525 120.500 -0.135 0.000 2.514 36 R HA 0.856 5.193 4.340 -0.004 0.000 0.301 36 R C -0.076 175.835 176.300 -0.649 0.000 0.962 36 R CA -0.682 55.254 56.100 -0.274 0.000 0.882 36 R CB 2.321 32.541 30.300 -0.132 0.000 1.143 36 R HN 0.856 nan 8.270 nan 0.000 0.452 37 G N 0.441 108.440 108.800 -1.335 0.000 2.494 37 G HA2 0.256 4.213 3.960 -0.004 0.000 0.308 37 G HA3 0.256 4.213 3.960 -0.004 0.000 0.308 37 G C -1.993 171.964 174.900 -1.573 0.000 1.263 37 G CA -0.466 43.614 45.100 -1.700 0.000 0.840 37 G HN 0.629 nan 8.290 nan 0.000 0.479 38 H N -1.757 116.753 119.070 -0.933 0.000 2.996 38 H HA 0.614 5.168 4.556 -0.004 0.000 0.368 38 H C -1.361 173.947 175.328 -0.033 0.000 1.185 38 H CA -0.667 55.200 56.048 -0.302 0.000 1.160 38 H CB 2.221 31.925 29.762 -0.097 0.000 1.820 38 H HN 0.413 nan 8.280 nan 0.000 0.547 39 V N 6.068 125.826 119.914 -0.261 0.000 2.383 39 V HA 0.315 4.433 4.120 -0.004 0.000 0.275 39 V C -2.025 173.935 176.094 -0.225 0.000 1.036 39 V CA -1.550 60.632 62.300 -0.197 0.000 0.889 39 V CB 0.891 32.598 31.823 -0.195 0.000 0.985 39 V HN 0.708 nan 8.190 nan 0.000 0.459 40 P HA 0.100 nan 4.420 nan 0.000 0.272 40 P C 0.931 178.185 177.300 -0.077 0.000 1.230 40 P CA -0.143 62.962 63.100 0.009 0.000 0.788 40 P CB 0.716 32.417 31.700 0.002 0.000 0.949 41 S N 0.055 115.746 115.700 -0.014 0.000 2.442 41 S HA -0.173 4.294 4.470 -0.004 0.000 0.236 41 S C 1.014 175.581 174.600 -0.055 0.000 1.007 41 S CA 1.379 59.560 58.200 -0.032 0.000 0.965 41 S CB -0.996 62.208 63.200 0.006 0.000 0.773 41 S HN 0.598 nan 8.310 nan 0.000 0.504 42 D N 1.461 121.829 120.400 -0.053 0.000 2.368 42 D HA 0.353 4.990 4.640 -0.004 0.000 0.218 42 D C 0.435 176.696 176.300 -0.065 0.000 1.112 42 D CA 0.026 54.002 54.000 -0.041 0.000 0.834 42 D CB -0.290 40.500 40.800 -0.016 0.000 0.953 42 D HN 0.483 nan 8.370 nan 0.000 0.505 43 A N 0.696 123.424 122.820 -0.154 0.000 2.520 43 A HA 0.118 4.435 4.320 -0.004 0.000 0.245 43 A C 0.709 178.241 177.584 -0.086 0.000 1.072 43 A CA -0.094 51.828 52.037 -0.192 0.000 0.761 43 A CB 0.431 19.136 19.000 -0.492 0.000 1.004 43 A HN -0.031 nan 8.150 nan 0.000 0.499 44 D N 0.768 121.198 120.400 0.049 0.000 2.262 44 D HA 0.111 4.748 4.640 -0.004 0.000 0.212 44 D C 0.742 177.198 176.300 0.259 0.000 0.964 44 D CA 1.218 55.299 54.000 0.134 0.000 0.875 44 D CB 0.214 41.055 40.800 0.068 0.000 0.996 44 D HN 0.825 nan 8.370 nan 0.000 0.497 45 R N -0.821 119.823 120.500 0.239 0.000 2.753 45 R HA 0.456 4.793 4.340 -0.004 0.000 0.272 45 R C -1.466 174.974 176.300 0.233 0.000 1.034 45 R CA -0.944 55.271 56.100 0.190 0.000 0.869 45 R CB 0.599 30.889 30.300 -0.018 0.000 1.264 45 R HN -0.018 nan 8.270 nan 0.000 0.481 46 F N -0.766 119.190 119.950 0.009 0.000 2.664 46 F HA 0.642 5.167 4.527 -0.004 0.000 0.317 46 F C -1.626 174.104 175.800 -0.117 0.000 1.108 46 F CA -1.028 56.958 58.000 -0.023 0.000 0.957 46 F CB 1.982 40.974 39.000 -0.014 0.000 1.365 46 F HN 0.767 nan 8.300 nan 0.000 0.475 47 Q N 1.111 121.002 119.800 0.152 0.000 2.379 47 Q HA 0.714 5.051 4.340 -0.004 0.000 0.278 47 Q C -2.352 173.764 176.000 0.194 0.000 1.068 47 Q CA -1.135 54.644 55.803 -0.040 0.000 0.816 47 Q CB 2.741 31.481 28.738 0.003 0.000 1.387 47 Q HN 0.698 nan 8.270 nan 0.000 0.413 48 V N 2.354 122.311 119.914 0.071 0.000 2.357 48 V HA 0.362 4.479 4.120 -0.004 0.000 0.284 48 V C -1.117 174.989 176.094 0.021 0.000 1.018 48 V CA -0.493 61.860 62.300 0.089 0.000 0.841 48 V CB 1.458 33.314 31.823 0.056 0.000 0.991 48 V HN 0.743 nan 8.190 nan 0.000 0.437 49 D N 4.811 125.302 120.400 0.151 0.000 2.391 49 D HA 0.502 5.140 4.640 -0.004 0.000 0.245 49 D C -0.437 175.960 176.300 0.161 0.000 1.069 49 D CA -0.208 53.907 54.000 0.193 0.000 0.831 49 D CB 2.350 43.377 40.800 0.378 0.000 1.204 49 D HN 0.327 nan 8.370 nan 0.000 0.503 50 L N 2.546 123.851 121.223 0.136 0.000 2.255 50 L HA 0.341 4.679 4.340 -0.004 0.000 0.289 50 L C 0.370 177.352 176.870 0.187 0.000 1.046 50 L CA -0.462 54.484 54.840 0.176 0.000 0.816 50 L CB 0.608 42.781 42.059 0.191 0.000 1.197 50 L HN 0.110 nan 8.230 nan 0.000 0.427 51 Q N 2.078 121.977 119.800 0.164 0.000 2.348 51 Q HA 0.303 4.640 4.340 -0.004 0.000 0.271 51 Q C -0.527 175.534 176.000 0.102 0.000 1.067 51 Q CA -0.926 54.953 55.803 0.127 0.000 0.839 51 Q CB 2.434 31.243 28.738 0.118 0.000 1.354 51 Q HN 0.352 nan 8.270 nan 0.000 0.447 52 N N 1.039 119.783 118.700 0.074 0.000 2.602 52 N HA 0.297 5.035 4.740 -0.004 0.000 0.238 52 N C -0.126 175.403 175.510 0.032 0.000 1.084 52 N CA 1.175 54.255 53.050 0.051 0.000 0.952 52 N CB -0.001 38.510 38.487 0.039 0.000 1.244 52 N HN 0.816 nan 8.380 nan 0.000 0.512 53 G N 1.953 110.772 108.800 0.031 0.000 2.741 53 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.222 53 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.222 53 G C 0.072 174.986 174.900 0.024 0.000 1.364 53 G CA 0.070 45.181 45.100 0.018 0.000 0.866 53 G HN 1.094 nan 8.290 nan 0.000 0.555 54 S N -1.710 113.998 115.700 0.013 0.000 2.937 54 S HA 0.616 5.084 4.470 -0.004 0.000 0.252 54 S C 0.609 175.216 174.600 0.012 0.000 1.022 54 S CA 1.081 59.293 58.200 0.020 0.000 1.079 54 S CB 0.675 63.878 63.200 0.005 0.000 1.035 54 S HN 1.820 nan 8.310 nan 0.000 0.594 55 S N 1.406 117.106 115.700 0.000 0.000 2.568 55 S HA 0.281 4.748 4.470 -0.004 0.000 0.282 55 S C 1.225 175.816 174.600 -0.015 0.000 1.338 55 S CA 0.109 58.304 58.200 -0.009 0.000 1.045 55 S CB 0.865 64.056 63.200 -0.015 0.000 0.873 55 S HN 0.901 nan 8.310 nan 0.000 0.516 56 V N 1.269 121.173 119.914 -0.017 0.000 3.643 56 V HA 0.547 4.664 4.120 -0.004 0.000 0.280 56 V C 0.322 176.396 176.094 -0.033 0.000 1.351 56 V CA 0.263 62.547 62.300 -0.027 0.000 1.073 56 V CB -0.563 31.249 31.823 -0.017 0.000 0.863 56 V HN 0.728 nan 8.190 nan 0.000 0.436 57 K N 2.655 123.037 120.400 -0.028 0.000 2.731 57 K HA 0.479 4.796 4.320 -0.004 0.000 0.257 57 K C -2.914 173.670 176.600 -0.027 0.000 1.032 57 K CA -1.215 55.054 56.287 -0.029 0.000 0.983 57 K CB 1.943 34.430 32.500 -0.022 0.000 1.248 57 K HN 0.280 nan 8.250 nan 0.000 0.484 58 P HA 0.078 nan 4.420 nan 0.000 0.272 58 P C -0.836 176.431 177.300 -0.055 0.000 1.223 58 P CA -0.462 62.610 63.100 -0.046 0.000 0.784 58 P CB 0.754 32.426 31.700 -0.047 0.000 0.923 59 R N 1.425 121.879 120.500 -0.076 0.000 2.522 59 R HA 0.297 4.634 4.340 -0.004 0.000 0.284 59 R C 0.114 176.358 176.300 -0.093 0.000 1.032 59 R CA -0.300 55.745 56.100 -0.091 0.000 1.049 59 R CB -0.021 30.199 30.300 -0.133 0.000 0.956 59 R HN 0.627 nan 8.270 nan 0.000 0.422 60 A N 4.712 127.493 122.820 -0.064 0.000 2.567 60 A HA -0.026 4.291 4.320 -0.004 0.000 0.240 60 A C -0.435 177.103 177.584 -0.076 0.000 1.053 60 A CA 0.001 52.010 52.037 -0.045 0.000 0.755 60 A CB 0.020 19.017 19.000 -0.005 0.000 0.978 60 A HN 0.811 nan 8.150 nan 0.000 0.507 61 D N 0.907 121.270 120.400 -0.062 0.000 2.506 61 D HA 0.255 4.893 4.640 -0.004 0.000 0.234 61 D C -0.154 176.129 176.300 -0.029 0.000 1.143 61 D CA 0.587 54.545 54.000 -0.070 0.000 0.871 61 D CB 0.673 41.460 40.800 -0.021 0.000 1.190 61 D HN 0.169 nan 8.370 nan 0.000 0.459 62 V N 2.764 122.645 119.914 -0.055 0.000 2.293 62 V HA 0.314 4.431 4.120 -0.004 0.000 0.275 62 V C 1.236 177.426 176.094 0.160 0.000 1.021 62 V CA -0.502 61.831 62.300 0.056 0.000 0.815 62 V CB 0.977 32.824 31.823 0.039 0.000 1.025 62 V HN 0.694 nan 8.190 nan 0.000 0.448 63 A N 4.623 127.577 122.820 0.223 0.000 1.902 63 A HA -0.013 4.305 4.320 -0.004 0.000 0.217 63 A C 0.698 178.573 177.584 0.485 0.000 1.181 63 A CA 1.687 53.927 52.037 0.339 0.000 0.623 63 A CB -0.061 19.155 19.000 0.362 0.000 0.818 63 A HN 0.675 nan 8.150 nan 0.000 0.443 64 F N -0.354 119.679 119.950 0.137 0.000 2.671 64 F HA 0.495 5.019 4.527 -0.005 0.000 0.332 64 F C -0.972 174.824 175.800 -0.005 0.000 1.189 64 F CA -1.826 56.123 58.000 -0.084 0.000 0.988 64 F CB 0.943 39.641 39.000 -0.504 0.000 1.258 64 F HN 0.236 nan 8.300 nan 0.000 0.471 65 H N 6.391 125.305 119.070 -0.260 0.000 2.556 65 H HA 0.441 4.995 4.556 -0.004 0.000 0.310 65 H C -1.828 173.126 175.328 -0.624 0.000 1.057 65 H CA -0.571 55.313 56.048 -0.274 0.000 1.264 65 H CB 0.827 30.626 29.762 0.062 0.000 1.404 65 H HN 0.482 nan 8.280 nan 0.000 0.462 66 F N 6.217 125.526 119.950 -1.069 0.000 2.382 66 F HA 0.318 4.843 4.527 -0.005 0.000 0.361 66 F C -0.992 174.259 175.800 -0.915 0.000 1.109 66 F CA -0.578 56.808 58.000 -1.023 0.000 1.031 66 F CB 0.621 39.010 39.000 -1.018 0.000 1.234 66 F HN 0.683 nan 8.300 nan 0.000 0.445 67 N N 7.967 125.918 118.700 -1.248 0.000 2.716 67 N HA 0.356 5.094 4.740 -0.004 0.000 0.253 67 N C -3.045 171.811 175.510 -1.090 0.000 1.170 67 N CA -1.824 50.563 53.050 -1.106 0.000 0.807 67 N CB 1.382 39.235 38.487 -1.057 0.000 1.183 67 N HN 0.204 nan 8.380 nan 0.000 0.524 68 P HA 0.106 nan 4.420 nan 0.000 0.267 68 P C -0.896 175.802 177.300 -1.004 0.000 1.205 68 P CA 0.284 62.603 63.100 -1.301 0.000 0.765 68 P CB 0.607 31.220 31.700 -1.813 0.000 0.828 69 R N 2.376 122.345 120.500 -0.885 0.000 2.670 69 R HA 0.464 4.801 4.340 -0.004 0.000 0.289 69 R C -0.106 175.785 176.300 -0.682 0.000 0.965 69 R CA -0.534 55.222 56.100 -0.573 0.000 0.899 69 R CB 1.218 31.296 30.300 -0.370 0.000 1.173 69 R HN 0.399 nan 8.270 nan 0.000 0.456 70 F N 0.480 120.358 119.950 -0.120 0.000 2.706 70 F HA 0.284 4.808 4.527 -0.004 0.000 0.308 70 F C 0.608 176.385 175.800 -0.039 0.000 1.095 70 F CA -0.204 57.758 58.000 -0.062 0.000 1.244 70 F CB 0.518 39.499 39.000 -0.030 0.000 1.063 70 F HN 0.149 nan 8.300 nan 0.000 0.582 71 K N 0.542 120.985 120.400 0.071 0.000 2.258 71 K HA 0.310 4.627 4.320 -0.004 0.000 0.264 71 K C 0.504 177.115 176.600 0.019 0.000 1.007 71 K CA -0.362 55.953 56.287 0.046 0.000 0.941 71 K CB 0.575 33.087 32.500 0.021 0.000 0.966 71 K HN -0.076 nan 8.250 nan 0.000 0.480 72 R N -0.055 120.460 120.500 0.025 0.000 3.923 72 R HA -0.320 4.017 4.340 -0.004 0.000 0.400 72 R C 1.122 177.436 176.300 0.022 0.000 0.241 72 R CA 2.069 58.180 56.100 0.019 0.000 1.284 72 R CB -1.824 28.482 30.300 0.011 0.000 1.006 72 R HN 0.847 nan 8.270 nan 0.000 0.559 73 A N 0.824 123.655 122.820 0.017 0.000 2.208 73 A HA 0.456 4.773 4.320 -0.004 0.000 0.209 73 A C 0.985 178.569 177.584 -0.000 0.000 1.161 73 A CA 1.558 53.607 52.037 0.020 0.000 0.782 73 A CB -0.516 18.500 19.000 0.028 0.000 0.816 73 A HN 1.690 nan 8.150 nan 0.000 0.477 74 G N -1.922 106.855 108.800 -0.038 0.000 2.733 74 G HA2 0.166 4.124 3.960 -0.004 0.000 0.686 74 G HA3 0.166 4.124 3.960 -0.004 0.000 0.686 74 G C -0.234 174.565 174.900 -0.170 0.000 1.373 74 G CA -0.339 44.675 45.100 -0.142 0.000 0.838 74 G HN 2.217 nan 8.290 nan 0.000 0.588 75 C N -0.546 118.565 119.300 -0.315 0.000 3.284 75 C HA 0.837 5.295 4.460 -0.004 0.000 0.348 75 C C -0.541 174.158 174.990 -0.485 0.000 1.448 75 C CA -1.219 57.581 59.018 -0.363 0.000 1.223 75 C CB 0.909 28.398 27.740 -0.418 0.000 1.588 75 C HN 1.303 nan 8.230 nan 0.000 0.451 76 I N 1.597 121.869 120.570 -0.497 0.000 2.447 76 I HA 0.552 4.719 4.170 -0.004 0.000 0.287 76 I C -0.525 175.263 176.117 -0.548 0.000 1.023 76 I CA -0.595 60.333 61.300 -0.620 0.000 1.083 76 I CB 1.855 39.477 38.000 -0.630 0.000 1.245 76 I HN 0.577 nan 8.210 nan 0.000 0.434 77 V N 5.357 124.926 119.914 -0.576 0.000 2.439 77 V HA 0.364 4.481 4.120 -0.004 0.000 0.282 77 V C -0.208 175.614 176.094 -0.454 0.000 1.039 77 V CA -0.316 61.723 62.300 -0.435 0.000 0.913 77 V CB 1.474 33.068 31.823 -0.382 0.000 0.983 77 V HN 0.814 nan 8.190 nan 0.000 0.460 78 C N 4.881 124.036 119.300 -0.242 0.000 2.493 78 C HA 0.801 5.258 4.460 -0.004 0.000 0.326 78 C C 0.193 175.205 174.990 0.036 0.000 1.200 78 C CA -0.566 58.334 59.018 -0.197 0.000 1.739 78 C CB 1.457 29.148 27.740 -0.081 0.000 2.300 78 C HN 0.965 nan 8.230 nan 0.000 0.500 79 N N -0.469 118.271 118.700 0.067 0.000 3.308 79 N HA 0.543 5.281 4.740 -0.004 0.000 0.276 79 N C -1.720 174.102 175.510 0.520 0.000 1.533 79 N CA -0.205 53.060 53.050 0.359 0.000 0.878 79 N CB 2.104 40.706 38.487 0.193 0.000 1.566 79 N HN 0.640 nan 8.380 nan 0.000 0.546 80 T N 0.948 115.875 114.554 0.622 0.000 2.916 80 T HA 0.536 4.884 4.350 -0.004 0.000 0.298 80 T C -1.158 173.710 174.700 0.280 0.000 1.031 80 T CA -0.364 62.021 62.100 0.476 0.000 0.993 80 T CB 1.457 70.588 68.868 0.438 0.000 1.045 80 T HN 0.361 nan 8.240 nan 0.000 0.454 81 L N 4.466 125.617 121.223 -0.120 0.000 2.280 81 L HA 0.711 5.049 4.340 -0.004 0.000 0.287 81 L C -1.377 175.345 176.870 -0.247 0.000 1.023 81 L CA -0.359 54.151 54.840 -0.551 0.000 0.819 81 L CB 0.420 41.762 42.059 -1.194 0.000 1.212 81 L HN 0.630 nan 8.230 nan 0.000 0.420 82 I N 5.234 125.702 120.570 -0.170 0.000 2.436 82 I HA 0.372 4.539 4.170 -0.004 0.000 0.289 82 I C -0.182 175.872 176.117 -0.105 0.000 1.010 82 I CA -0.827 60.420 61.300 -0.088 0.000 1.098 82 I CB 1.540 39.531 38.000 -0.016 0.000 1.266 82 I HN 0.604 nan 8.210 nan 0.000 0.434 83 N N 5.824 124.468 118.700 -0.094 0.000 2.707 83 N HA -0.228 4.509 4.740 -0.004 0.000 0.253 83 N C -0.006 175.436 175.510 -0.114 0.000 0.998 83 N CA 1.347 54.347 53.050 -0.084 0.000 0.751 83 N CB -0.871 37.585 38.487 -0.051 0.000 0.920 83 N HN 0.818 nan 8.380 nan 0.000 0.539 84 E N -3.174 116.919 120.200 -0.179 0.000 3.286 84 E HA -0.270 4.077 4.350 -0.004 0.000 0.292 84 E C -0.630 175.827 176.600 -0.238 0.000 0.928 84 E CA 1.005 57.273 56.400 -0.220 0.000 0.982 84 E CB -0.956 28.660 29.700 -0.139 0.000 1.500 84 E HN 0.575 nan 8.360 nan 0.000 0.441 85 K N 0.147 120.407 120.400 -0.233 0.000 2.376 85 K HA 0.366 4.683 4.320 -0.004 0.000 0.257 85 K C -0.686 175.814 176.600 -0.168 0.000 0.939 85 K CA -0.577 55.620 56.287 -0.151 0.000 0.809 85 K CB 1.044 33.515 32.500 -0.049 0.000 1.121 85 K HN -0.004 nan 8.250 nan 0.000 0.425 86 W N 1.389 122.674 121.300 -0.025 0.000 2.190 86 W HA 0.212 4.869 4.660 -0.004 0.000 0.330 86 W C 1.159 177.685 176.519 0.011 0.000 1.299 86 W CA -0.190 57.142 57.345 -0.021 0.000 1.215 86 W CB 0.813 30.243 29.460 -0.050 0.000 1.147 86 W HN 0.743 nan 8.180 nan 0.000 0.563 87 G N 1.631 110.647 108.800 0.360 0.000 2.531 87 G HA2 0.277 4.235 3.960 -0.004 0.000 0.253 87 G HA3 0.277 4.235 3.960 -0.004 0.000 0.253 87 G C -0.906 174.114 174.900 0.200 0.000 1.439 87 G CA -1.017 44.222 45.100 0.232 0.000 1.056 87 G HN 0.481 nan 8.290 nan 0.000 0.555 88 R N 0.489 121.081 120.500 0.155 0.000 2.347 88 R HA 0.195 4.533 4.340 -0.004 0.000 0.304 88 R C 0.010 176.387 176.300 0.128 0.000 1.072 88 R CA 0.010 56.178 56.100 0.113 0.000 0.980 88 R CB 0.202 30.552 30.300 0.084 0.000 0.986 88 R HN 0.513 nan 8.270 nan 0.000 0.448 89 E N 2.914 123.159 120.200 0.075 0.000 2.398 89 E HA -0.016 4.331 4.350 -0.004 0.000 0.263 89 E C -0.652 175.991 176.600 0.072 0.000 1.046 89 E CA 0.378 56.809 56.400 0.051 0.000 0.908 89 E CB 0.866 30.541 29.700 -0.041 0.000 0.963 89 E HN 0.518 nan 8.360 nan 0.000 0.431 90 E N 2.532 122.795 120.200 0.104 0.000 2.155 90 E HA 0.331 4.678 4.350 -0.004 0.000 0.264 90 E C -0.612 175.975 176.600 -0.021 0.000 0.886 90 E CA -0.299 56.156 56.400 0.092 0.000 0.752 90 E CB 1.290 31.124 29.700 0.223 0.000 1.133 90 E HN 0.315 nan 8.360 nan 0.000 0.414 91 I N 2.190 122.698 120.570 -0.103 0.000 2.377 91 I HA 0.273 4.440 4.170 -0.004 0.000 0.293 91 I C -0.071 175.829 176.117 -0.362 0.000 0.987 91 I CA -0.565 60.549 61.300 -0.311 0.000 1.185 91 I CB 1.909 39.639 38.000 -0.449 0.000 1.341 91 I HN 0.320 nan 8.210 nan 0.000 0.455 92 T N 5.355 119.665 114.554 -0.408 0.000 2.770 92 T HA 0.327 4.674 4.350 -0.004 0.000 0.283 92 T C 0.234 174.699 174.700 -0.391 0.000 0.988 92 T CA -0.151 61.786 62.100 -0.272 0.000 0.957 92 T CB 0.847 69.625 68.868 -0.150 0.000 0.930 92 T HN 0.336 nan 8.240 nan 0.000 0.443 93 Y N 0.547 120.802 120.300 -0.074 0.000 2.503 93 Y HA 0.168 4.715 4.550 -0.005 0.000 0.278 93 Y C 1.501 177.358 175.900 -0.073 0.000 1.111 93 Y CA -0.240 57.813 58.100 -0.078 0.000 1.270 93 Y CB 0.435 38.861 38.460 -0.057 0.000 1.063 93 Y HN 0.466 nan 8.280 nan 0.000 0.548 94 D N 0.948 121.386 120.400 0.063 0.000 2.483 94 D HA 0.043 4.680 4.640 -0.004 0.000 0.220 94 D C -0.505 175.771 176.300 -0.040 0.000 1.173 94 D CA 0.264 54.272 54.000 0.015 0.000 0.964 94 D CB 0.172 40.980 40.800 0.014 0.000 1.046 94 D HN -0.043 nan 8.370 nan 0.000 0.517 95 T N 2.912 117.435 114.554 -0.052 0.000 2.794 95 T HA 0.455 4.803 4.350 -0.004 0.000 0.280 95 T C -1.582 173.068 174.700 -0.083 0.000 0.987 95 T CA -1.638 60.416 62.100 -0.077 0.000 0.993 95 T CB 1.546 70.354 68.868 -0.100 0.000 0.939 95 T HN 0.190 nan 8.240 nan 0.000 0.449 96 P HA 0.228 nan 4.420 nan 0.000 0.251 96 P C -0.103 177.084 177.300 -0.189 0.000 1.223 96 P CA -0.170 62.803 63.100 -0.212 0.000 0.796 96 P CB 0.075 31.585 31.700 -0.317 0.000 1.068 97 F N 1.404 121.351 119.950 -0.006 0.000 2.429 97 F HA 0.340 4.864 4.527 -0.005 0.000 0.348 97 F C 1.233 177.175 175.800 0.236 0.000 1.109 97 F CA 0.365 58.434 58.000 0.115 0.000 1.232 97 F CB 0.538 39.575 39.000 0.061 0.000 1.157 97 F HN -0.348 nan 8.300 nan 0.000 0.564 98 K N 2.430 123.123 120.400 0.488 0.000 2.498 98 K HA 0.359 4.676 4.320 -0.004 0.000 0.254 98 K C -0.593 176.118 176.600 0.186 0.000 0.933 98 K CA -1.056 55.440 56.287 0.347 0.000 0.806 98 K CB 2.386 34.989 32.500 0.171 0.000 1.301 98 K HN 0.582 nan 8.250 nan 0.000 0.432 99 R N 1.463 121.991 120.500 0.047 0.000 2.583 99 R HA -0.057 4.281 4.340 -0.004 0.000 0.274 99 R C 0.065 176.310 176.300 -0.091 0.000 0.998 99 R CA 0.818 56.829 56.100 -0.148 0.000 1.081 99 R CB 0.023 30.252 30.300 -0.118 0.000 0.940 99 R HN 0.684 nan 8.270 nan 0.000 0.413 100 E N -0.585 119.508 120.200 -0.178 0.000 3.628 100 E HA -0.216 4.131 4.350 -0.004 0.000 0.309 100 E C -0.657 175.843 176.600 -0.166 0.000 0.839 100 E CA 0.946 57.285 56.400 -0.102 0.000 1.123 100 E CB -0.526 29.203 29.700 0.048 0.000 1.568 100 E HN 0.404 nan 8.360 nan 0.000 0.440 101 K N 0.874 121.086 120.400 -0.313 0.000 2.318 101 K HA 0.425 4.742 4.320 -0.004 0.000 0.249 101 K C 0.124 176.650 176.600 -0.122 0.000 0.942 101 K CA -0.452 55.774 56.287 -0.102 0.000 0.808 101 K CB 1.875 34.402 32.500 0.045 0.000 1.189 101 K HN 0.126 nan 8.250 nan 0.000 0.428 102 S N 1.376 117.132 115.700 0.093 0.000 2.617 102 S HA 0.741 5.208 4.470 -0.004 0.000 0.269 102 S C -0.100 174.562 174.600 0.103 0.000 1.292 102 S CA -0.514 57.727 58.200 0.069 0.000 1.010 102 S CB 0.137 63.421 63.200 0.140 0.000 0.944 102 S HN 0.449 nan 8.310 nan 0.000 0.536 103 F N -1.622 118.365 119.950 0.061 0.000 2.662 103 F HA 0.771 5.295 4.527 -0.004 0.000 0.312 103 F C -0.863 174.959 175.800 0.037 0.000 1.113 103 F CA -1.146 56.890 58.000 0.061 0.000 0.951 103 F CB 1.441 40.555 39.000 0.190 0.000 1.344 103 F HN 0.727 nan 8.300 nan 0.000 0.462 104 E N 2.166 122.554 120.200 0.314 0.000 2.224 104 E HA 0.565 4.912 4.350 -0.004 0.000 0.265 104 E C -1.781 174.981 176.600 0.269 0.000 0.878 104 E CA -0.670 55.867 56.400 0.228 0.000 0.759 104 E CB 1.840 31.588 29.700 0.080 0.000 1.164 104 E HN 0.766 nan 8.360 nan 0.000 0.414 105 I N 4.212 124.952 120.570 0.283 0.000 2.336 105 I HA 0.279 4.446 4.170 -0.004 0.000 0.292 105 I C -0.673 175.453 176.117 0.014 0.000 0.991 105 I CA -0.959 60.418 61.300 0.128 0.000 1.227 105 I CB 1.780 39.841 38.000 0.100 0.000 1.366 105 I HN 0.285 nan 8.210 nan 0.000 0.466 106 V N 7.721 127.626 119.914 -0.015 0.000 2.350 106 V HA 0.412 4.529 4.120 -0.004 0.000 0.285 106 V C 0.013 176.093 176.094 -0.023 0.000 1.014 106 V CA -0.445 61.839 62.300 -0.026 0.000 0.831 106 V CB 1.468 33.289 31.823 -0.003 0.000 1.000 106 V HN 0.481 nan 8.190 nan 0.000 0.433 107 I N 5.607 126.161 120.570 -0.027 0.000 2.315 107 I HA 0.444 4.611 4.170 -0.004 0.000 0.291 107 I C 0.023 176.203 176.117 0.105 0.000 1.006 107 I CA -0.038 61.286 61.300 0.041 0.000 1.265 107 I CB 1.317 39.344 38.000 0.046 0.000 1.387 107 I HN 0.570 nan 8.210 nan 0.000 0.475 108 M N 7.436 127.120 119.600 0.139 0.000 2.205 108 M HA 0.446 4.923 4.480 -0.004 0.000 0.344 108 M C -1.213 175.199 176.300 0.188 0.000 1.085 108 M CA -0.678 54.702 55.300 0.132 0.000 1.001 108 M CB 1.405 34.055 32.600 0.083 0.000 1.626 108 M HN 0.263 nan 8.290 nan 0.000 0.442 109 V N 6.782 126.806 119.914 0.184 0.000 2.432 109 V HA 0.321 4.438 4.120 -0.004 0.000 0.271 109 V C 0.118 176.234 176.094 0.037 0.000 1.046 109 V CA -0.289 62.083 62.300 0.120 0.000 0.945 109 V CB 0.526 32.443 31.823 0.155 0.000 0.992 109 V HN 0.831 nan 8.190 nan 0.000 0.471 110 L N 3.381 124.586 121.223 -0.030 0.000 2.299 110 L HA 0.562 4.900 4.340 -0.004 0.000 0.268 110 L C 1.418 178.300 176.870 0.021 0.000 1.012 110 L CA -0.937 53.891 54.840 -0.020 0.000 0.816 110 L CB 0.983 43.010 42.059 -0.053 0.000 1.355 110 L HN 0.452 nan 8.230 nan 0.000 0.457 111 K N 0.357 120.762 120.400 0.009 0.000 2.032 111 K HA -0.149 4.168 4.320 -0.004 0.000 0.209 111 K C 0.960 177.613 176.600 0.090 0.000 1.048 111 K CA 1.952 58.257 56.287 0.031 0.000 0.927 111 K CB -0.002 32.502 32.500 0.006 0.000 0.712 111 K HN 0.556 nan 8.250 nan 0.000 0.441 112 D N -0.531 119.863 120.400 -0.010 0.000 2.407 112 D HA 0.087 4.724 4.640 -0.004 0.000 0.208 112 D C -0.345 175.704 176.300 -0.419 0.000 1.083 112 D CA 0.279 54.247 54.000 -0.053 0.000 0.844 112 D CB 0.515 41.275 40.800 -0.067 0.000 0.967 112 D HN 0.404 nan 8.370 nan 0.000 0.506 113 K N -0.954 119.018 120.400 -0.713 0.000 2.579 113 K HA 0.375 4.692 4.320 -0.004 0.000 0.284 113 K C -1.347 174.754 176.600 -0.833 0.000 0.990 113 K CA -0.777 54.979 56.287 -0.885 0.000 0.880 113 K CB 0.792 33.084 32.500 -0.347 0.000 1.488 113 K HN -0.311 nan 8.250 nan 0.000 0.425 114 F N 1.036 120.731 119.950 -0.425 0.000 2.379 114 F HA 0.323 4.848 4.527 -0.004 0.000 0.332 114 F C 0.592 176.318 175.800 -0.123 0.000 1.096 114 F CA -0.340 57.515 58.000 -0.242 0.000 1.105 114 F CB 1.503 40.204 39.000 -0.499 0.000 1.189 114 F HN 0.366 nan 8.300 nan 0.000 0.515 115 Q N 2.472 122.367 119.800 0.158 0.000 2.333 115 Q HA 0.585 4.922 4.340 -0.004 0.000 0.267 115 Q C -1.853 174.255 176.000 0.179 0.000 1.012 115 Q CA -0.633 55.277 55.803 0.177 0.000 0.824 115 Q CB 2.274 31.094 28.738 0.138 0.000 1.290 115 Q HN 0.576 nan 8.270 nan 0.000 0.449 116 V N 2.080 122.104 119.914 0.184 0.000 2.487 116 V HA 0.776 4.894 4.120 -0.004 0.000 0.298 116 V C -0.529 175.616 176.094 0.085 0.000 1.028 116 V CA -0.778 61.582 62.300 0.100 0.000 0.860 116 V CB 1.438 33.302 31.823 0.068 0.000 0.991 116 V HN 0.843 nan 8.190 nan 0.000 0.427 117 A N 4.407 127.264 122.820 0.060 0.000 2.342 117 A HA 0.915 5.232 4.320 -0.004 0.000 0.323 117 A C -0.891 176.698 177.584 0.008 0.000 1.125 117 A CA -0.583 51.481 52.037 0.046 0.000 0.785 117 A CB 1.671 20.714 19.000 0.072 0.000 1.221 117 A HN 0.700 nan 8.150 nan 0.000 0.463 118 V N 2.879 122.776 119.914 -0.028 0.000 2.540 118 V HA 0.353 4.470 4.120 -0.004 0.000 0.302 118 V C -0.223 175.831 176.094 -0.066 0.000 1.035 118 V CA -0.794 61.462 62.300 -0.073 0.000 0.873 118 V CB 1.359 33.022 31.823 -0.266 0.000 0.992 118 V HN 0.989 nan 8.190 nan 0.000 0.428 119 N N 3.496 122.187 118.700 -0.015 0.000 2.721 119 N HA -0.206 4.531 4.740 -0.004 0.000 0.249 119 N C 1.113 176.623 175.510 0.000 0.000 1.072 119 N CA 1.563 54.613 53.050 -0.001 0.000 0.710 119 N CB -1.181 37.292 38.487 -0.024 0.000 0.993 119 N HN 1.645 nan 8.380 nan 0.000 0.547 120 G N -1.054 107.752 108.800 0.010 0.000 2.148 120 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.254 120 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.254 120 G C -0.059 174.855 174.900 0.023 0.000 0.981 120 G CA 0.907 46.018 45.100 0.018 0.000 0.670 120 G HN 0.736 nan 8.290 nan 0.000 0.528 121 K N -0.050 120.360 120.400 0.017 0.000 2.378 121 K HA 0.505 4.822 4.320 -0.004 0.000 0.252 121 K C 0.089 176.720 176.600 0.052 0.000 0.931 121 K CA -1.034 55.273 56.287 0.033 0.000 0.794 121 K CB 0.944 33.447 32.500 0.005 0.000 1.181 121 K HN 0.254 nan 8.250 nan 0.000 0.425 122 H N 2.054 121.129 119.070 0.010 0.000 3.034 122 H HA 0.016 4.569 4.556 -0.005 0.000 0.324 122 H C -0.210 175.135 175.328 0.028 0.000 1.015 122 H CA 1.311 57.372 56.048 0.022 0.000 1.429 122 H CB 0.911 30.686 29.762 0.023 0.000 1.429 122 H HN 0.690 nan 8.280 nan 0.000 0.585 123 T N 4.772 118.992 114.554 -0.556 0.000 3.098 123 T HA 0.209 4.557 4.350 -0.004 0.000 0.246 123 T C -0.571 173.894 174.700 -0.392 0.000 0.983 123 T CA 0.686 62.575 62.100 -0.352 0.000 1.094 123 T CB 0.278 69.090 68.868 -0.093 0.000 1.035 123 T HN 0.536 nan 8.240 nan 0.000 0.456 124 L N -1.011 120.019 121.223 -0.323 0.000 2.775 124 L HA 0.714 5.051 4.340 -0.004 0.000 0.263 124 L C -1.926 175.039 176.870 0.158 0.000 1.017 124 L CA -1.211 53.600 54.840 -0.047 0.000 0.891 124 L CB 1.240 43.362 42.059 0.106 0.000 1.482 124 L HN -0.096 nan 8.230 nan 0.000 0.410 125 L N 1.022 122.372 121.223 0.213 0.000 2.330 125 L HA 0.633 4.970 4.340 -0.004 0.000 0.271 125 L C -1.516 175.497 176.870 0.237 0.000 1.013 125 L CA -0.734 54.230 54.840 0.206 0.000 0.816 125 L CB 2.022 44.167 42.059 0.143 0.000 1.287 125 L HN 0.755 nan 8.230 nan 0.000 0.435 126 Y N 0.638 120.952 120.300 0.022 0.000 2.315 126 Y HA 0.518 5.066 4.550 -0.004 0.000 0.324 126 Y C 0.341 176.193 175.900 -0.080 0.000 1.062 126 Y CA -0.769 57.343 58.100 0.019 0.000 1.159 126 Y CB 1.690 40.168 38.460 0.031 0.000 1.145 126 Y HN 0.599 nan 8.280 nan 0.000 0.442 127 G N 4.566 113.130 108.800 -0.394 0.000 2.380 127 G HA2 0.077 4.034 3.960 -0.004 0.000 0.242 127 G HA3 0.077 4.034 3.960 -0.004 0.000 0.242 127 G C -0.510 174.203 174.900 -0.312 0.000 1.298 127 G CA -0.324 44.556 45.100 -0.368 0.000 0.878 127 G HN 0.712 nan 8.290 nan 0.000 0.542 128 H N 1.472 120.479 119.070 -0.106 0.000 2.964 128 H HA 0.093 4.647 4.556 -0.005 0.000 0.328 128 H C 1.118 176.459 175.328 0.021 0.000 1.030 128 H CA 0.436 56.482 56.048 -0.004 0.000 1.445 128 H CB 1.222 30.933 29.762 -0.084 0.000 1.449 128 H HN 0.614 nan 8.280 nan 0.000 0.581 129 R N 2.159 122.816 120.500 0.262 0.000 2.316 129 R HA 0.320 4.657 4.340 -0.004 0.000 0.201 129 R C 0.238 176.639 176.300 0.167 0.000 0.888 129 R CA 0.247 56.454 56.100 0.179 0.000 1.041 129 R CB 1.047 31.469 30.300 0.202 0.000 1.115 129 R HN 0.394 nan 8.270 nan 0.000 0.559 130 I N 0.473 121.166 120.570 0.205 0.000 2.530 130 I HA 0.299 4.466 4.170 -0.004 0.000 0.297 130 I C 0.408 176.571 176.117 0.076 0.000 1.011 130 I CA -1.070 60.311 61.300 0.134 0.000 1.107 130 I CB 2.019 40.110 38.000 0.152 0.000 1.285 130 I HN 0.001 nan 8.210 nan 0.000 0.436 131 G N 5.157 113.964 108.800 0.013 0.000 2.340 131 G HA2 0.151 4.108 3.960 -0.004 0.000 0.245 131 G HA3 0.151 4.108 3.960 -0.004 0.000 0.245 131 G C -1.657 173.188 174.900 -0.091 0.000 1.294 131 G CA -0.734 44.322 45.100 -0.073 0.000 0.896 131 G HN 0.453 nan 8.290 nan 0.000 0.522 132 P HA -0.096 nan 4.420 nan 0.000 0.226 132 P C 1.595 178.884 177.300 -0.019 0.000 1.153 132 P CA 0.804 63.827 63.100 -0.129 0.000 0.777 132 P CB 0.296 31.798 31.700 -0.331 0.000 0.794 133 E N 0.947 121.121 120.200 -0.044 0.000 2.267 133 E HA -0.192 4.156 4.350 -0.004 0.000 0.197 133 E C 1.220 177.826 176.600 0.011 0.000 0.998 133 E CA 1.129 57.522 56.400 -0.012 0.000 0.830 133 E CB -0.650 29.036 29.700 -0.023 0.000 0.751 133 E HN 0.186 nan 8.360 nan 0.000 0.491 134 K N 0.616 121.029 120.400 0.022 0.000 2.459 134 K HA 0.208 4.525 4.320 -0.004 0.000 0.193 134 K C 0.813 177.450 176.600 0.061 0.000 1.030 134 K CA 0.015 56.324 56.287 0.036 0.000 1.026 134 K CB 0.201 32.724 32.500 0.039 0.000 0.809 134 K HN 0.267 nan 8.250 nan 0.000 0.504 135 I N 2.774 123.397 120.570 0.089 0.000 2.352 135 I HA -0.027 4.140 4.170 -0.004 0.000 0.290 135 I C 0.450 176.626 176.117 0.099 0.000 1.036 135 I CA 0.011 61.385 61.300 0.125 0.000 1.336 135 I CB 0.827 38.946 38.000 0.200 0.000 1.407 135 I HN 0.048 nan 8.210 nan 0.000 0.497 136 D N 1.995 122.444 120.400 0.082 0.000 2.538 136 D HA 0.094 4.731 4.640 -0.004 0.000 0.241 136 D C -0.093 176.243 176.300 0.060 0.000 1.297 136 D CA -0.052 53.980 54.000 0.053 0.000 0.804 136 D CB 0.605 41.416 40.800 0.018 0.000 1.122 136 D HN 0.286 nan 8.370 nan 0.000 0.519 137 T N 0.824 115.434 114.554 0.094 0.000 2.952 137 T HA 0.479 4.826 4.350 -0.004 0.000 0.305 137 T C -1.518 173.269 174.700 0.145 0.000 1.064 137 T CA -0.660 61.494 62.100 0.090 0.000 1.008 137 T CB 2.195 71.095 68.868 0.053 0.000 1.078 137 T HN 0.080 nan 8.240 nan 0.000 0.459 138 L N 2.956 124.283 121.223 0.173 0.000 2.287 138 L HA 0.827 5.165 4.340 -0.004 0.000 0.287 138 L C 0.105 177.068 176.870 0.156 0.000 1.022 138 L CA -0.001 54.979 54.840 0.234 0.000 0.814 138 L CB 0.794 43.090 42.059 0.395 0.000 1.217 138 L HN 0.786 nan 8.230 nan 0.000 0.420 139 G N 6.153 115.025 108.800 0.119 0.000 2.416 139 G HA2 0.670 4.627 3.960 -0.004 0.000 0.324 139 G HA3 0.670 4.627 3.960 -0.004 0.000 0.324 139 G C -1.096 173.687 174.900 -0.194 0.000 1.194 139 G CA -0.457 44.579 45.100 -0.106 0.000 0.922 139 G HN 0.599 nan 8.290 nan 0.000 0.467 140 I N 1.693 122.015 120.570 -0.413 0.000 2.447 140 I HA 0.405 4.572 4.170 -0.004 0.000 0.287 140 I C -1.216 174.678 176.117 -0.371 0.000 1.023 140 I CA -0.727 60.456 61.300 -0.195 0.000 1.083 140 I CB 1.852 39.860 38.000 0.014 0.000 1.245 140 I HN 0.419 nan 8.210 nan 0.000 0.434 141 Y N 3.387 123.799 120.300 0.185 0.000 2.581 141 Y HA 0.841 5.388 4.550 -0.004 0.000 0.345 141 Y C 0.697 176.698 175.900 0.167 0.000 1.036 141 Y CA -0.627 57.565 58.100 0.153 0.000 1.042 141 Y CB 2.100 40.642 38.460 0.136 0.000 1.289 141 Y HN 0.801 nan 8.280 nan 0.000 0.471 142 G N 1.209 110.184 108.800 0.292 0.000 2.512 142 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.210 142 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.210 142 G C -1.224 173.770 174.900 0.156 0.000 1.295 142 G CA -1.111 44.121 45.100 0.219 0.000 0.934 142 G HN 0.537 nan 8.290 nan 0.000 0.554 143 K N 0.218 120.707 120.400 0.148 0.000 2.180 143 K HA 0.534 4.852 4.320 -0.004 0.000 0.250 143 K C -0.532 176.070 176.600 0.003 0.000 1.135 143 K CA -0.102 56.224 56.287 0.064 0.000 1.037 143 K CB 1.055 33.577 32.500 0.036 0.000 1.624 143 K HN 0.703 nan 8.250 nan 0.000 0.382 144 V N 2.019 121.888 119.914 -0.076 0.000 3.048 144 V HA 0.294 4.411 4.120 -0.004 0.000 0.303 144 V C -1.753 174.255 176.094 -0.143 0.000 1.214 144 V CA -0.971 61.176 62.300 -0.254 0.000 0.984 144 V CB 2.458 33.826 31.823 -0.758 0.000 1.054 144 V HN 0.632 nan 8.190 nan 0.000 0.430 145 N N 5.654 124.279 118.700 -0.125 0.000 2.417 145 N HA 0.470 5.208 4.740 -0.004 0.000 0.274 145 N C -1.245 174.146 175.510 -0.198 0.000 0.987 145 N CA -0.499 52.503 53.050 -0.079 0.000 0.912 145 N CB 1.197 39.695 38.487 0.019 0.000 1.177 145 N HN 0.539 nan 8.380 nan 0.000 0.490 146 I N 4.336 124.813 120.570 -0.156 0.000 2.339 146 I HA 0.180 4.348 4.170 -0.004 0.000 0.290 146 I C 1.216 177.279 176.117 -0.089 0.000 0.994 146 I CA -0.345 60.819 61.300 -0.227 0.000 1.191 146 I CB 0.814 38.689 38.000 -0.208 0.000 1.343 146 I HN 0.675 nan 8.210 nan 0.000 0.458 147 H N 3.325 122.294 119.070 -0.168 0.000 2.355 147 H HA 0.091 4.644 4.556 -0.004 0.000 0.303 147 H C 0.482 175.767 175.328 -0.072 0.000 1.061 147 H CA 0.368 56.352 56.048 -0.107 0.000 1.368 147 H CB 0.567 30.260 29.762 -0.116 0.000 1.412 147 H HN 0.656 nan 8.280 nan 0.000 0.523 148 S N 0.188 115.869 115.700 -0.032 0.000 2.550 148 S HA 0.538 5.005 4.470 -0.004 0.000 0.270 148 S C -1.216 173.237 174.600 -0.245 0.000 1.145 148 S CA -1.012 57.103 58.200 -0.141 0.000 0.852 148 S CB 2.078 65.226 63.200 -0.087 0.000 1.119 148 S HN 0.147 nan 8.310 nan 0.000 0.465 149 I N 1.127 121.494 120.570 -0.338 0.000 2.498 149 I HA 0.771 4.938 4.170 -0.004 0.000 0.290 149 I C 0.368 176.231 176.117 -0.422 0.000 1.032 149 I CA -0.477 60.587 61.300 -0.392 0.000 1.073 149 I CB 2.199 39.943 38.000 -0.428 0.000 1.251 149 I HN 1.026 nan 8.210 nan 0.000 0.426 150 G N 4.443 112.924 108.800 -0.531 0.000 2.695 150 G HA2 0.798 4.755 3.960 -0.004 0.000 0.290 150 G HA3 0.798 4.755 3.960 -0.004 0.000 0.290 150 G C -1.765 172.693 174.900 -0.736 0.000 1.410 150 G CA -0.435 44.394 45.100 -0.452 0.000 0.844 150 G HN 0.289 nan 8.290 nan 0.000 0.478 151 F N -0.426 119.405 119.950 -0.199 0.000 2.588 151 F HA 0.742 5.267 4.527 -0.004 0.000 0.314 151 F C 0.379 175.935 175.800 -0.407 0.000 1.069 151 F CA -0.936 56.813 58.000 -0.418 0.000 0.931 151 F CB 2.918 41.453 39.000 -0.775 0.000 1.260 151 F HN 0.408 nan 8.300 nan 0.000 0.465 152 S N 2.164 117.697 115.700 -0.278 0.000 2.774 152 S HA 0.594 5.062 4.470 -0.004 0.000 0.297 152 S C -1.395 173.085 174.600 -0.200 0.000 1.143 152 S CA -0.425 57.674 58.200 -0.168 0.000 1.090 152 S CB -0.179 62.982 63.200 -0.064 0.000 1.019 152 S HN 0.369 nan 8.310 nan 0.000 0.482 153 F N 3.613 123.630 119.950 0.111 0.000 2.420 153 F HA 0.417 4.941 4.527 -0.004 0.000 0.352 153 F C 1.349 177.183 175.800 0.056 0.000 1.108 153 F CA -0.413 57.635 58.000 0.080 0.000 1.162 153 F CB 1.337 40.364 39.000 0.046 0.000 1.118 153 F HN 0.581 nan 8.300 nan 0.000 0.510 154 S N 0.000 115.838 115.700 0.231 0.000 2.498 154 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 154 S CA 0.000 58.283 58.200 0.139 0.000 1.107 154 S CB 0.000 63.261 63.200 0.101 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517