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 2qiy_1_A DATA FIRST_RESID 3 DATA SEQUENCE VTVQDICFAF LQNYYERMRT DPSKLAYFYA STAELTHTNY QSKXXXXKDD DATA SEQUENCE VLPTVKVTGR ENINKFFSRN DAKVRSLKLK LDTIDFQYTG HLHKSILIMA DATA SEQUENCE TGEMFWTGTP VYKFCQTFIL LPSXXXSTFD ITNDIIRFIS N 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.030 0.000 1.182 3 V CA 0.000 62.319 62.300 0.032 0.000 1.235 3 V CB 0.000 31.850 31.823 0.045 0.000 1.184 4 T N 2.866 117.424 114.554 0.006 0.000 2.918 4 T HA 0.457 4.800 4.350 -0.013 0.000 0.283 4 T C 1.170 175.821 174.700 -0.082 0.000 1.001 4 T CA 0.362 62.456 62.100 -0.010 0.000 1.041 4 T CB 1.705 70.567 68.868 -0.010 0.000 1.028 4 T HN 1.140 nan 8.240 nan 0.000 0.511 5 V N 1.265 121.096 119.914 -0.139 0.000 2.407 5 V HA -0.159 3.953 4.120 -0.013 0.000 0.248 5 V C 2.708 178.381 176.094 -0.701 0.000 1.055 5 V CA 2.467 64.523 62.300 -0.407 0.000 1.049 5 V CB -0.910 30.613 31.823 -0.501 0.000 0.662 5 V HN 1.053 nan 8.190 nan 0.000 0.455 6 Q N -0.764 118.696 119.800 -0.567 0.000 2.084 6 Q HA -0.262 4.070 4.340 -0.013 0.000 0.202 6 Q C 1.976 177.867 176.000 -0.182 0.000 0.978 6 Q CA 2.330 57.888 55.803 -0.409 0.000 0.844 6 Q CB -0.183 28.544 28.738 -0.018 0.000 0.898 6 Q HN 0.707 nan 8.270 nan 0.000 0.426 7 D N 0.822 121.152 120.400 -0.117 0.000 2.106 7 D HA -0.198 4.434 4.640 -0.013 0.000 0.191 7 D C 1.841 178.134 176.300 -0.013 0.000 0.997 7 D CA 1.477 55.456 54.000 -0.034 0.000 0.834 7 D CB -0.431 40.355 40.800 -0.023 0.000 0.956 7 D HN 0.476 nan 8.370 nan 0.000 0.448 8 I N -0.163 120.349 120.570 -0.097 0.000 2.394 8 I HA -0.191 3.971 4.170 -0.013 0.000 0.251 8 I C 1.843 177.888 176.117 -0.120 0.000 1.136 8 I CA 1.184 62.429 61.300 -0.092 0.000 1.425 8 I CB -1.136 36.796 38.000 -0.113 0.000 1.079 8 I HN 0.008 nan 8.210 nan 0.000 0.425 9 C N 0.981 120.149 119.300 -0.219 0.000 2.446 9 C HA -0.148 4.304 4.460 -0.013 0.000 0.277 9 C C 2.685 177.688 174.990 0.022 0.000 1.275 9 C CA 1.013 59.936 59.018 -0.158 0.000 1.727 9 C CB -1.597 25.989 27.740 -0.256 0.000 2.010 9 C HN 0.667 nan 8.230 nan 0.000 0.486 10 F N 2.085 121.990 119.950 -0.074 0.000 2.146 10 F HA -0.020 4.499 4.527 -0.012 0.000 0.298 10 F C 2.384 178.166 175.800 -0.029 0.000 1.096 10 F CA 1.528 59.514 58.000 -0.023 0.000 1.275 10 F CB -0.414 38.576 39.000 -0.017 0.000 1.008 10 F HN 0.141 nan 8.300 nan 0.000 0.480 11 A N 0.071 122.968 122.820 0.128 0.000 1.902 11 A HA -0.224 4.088 4.320 -0.013 0.000 0.217 11 A C 2.146 179.666 177.584 -0.106 0.000 1.181 11 A CA 1.602 53.652 52.037 0.022 0.000 0.623 11 A CB -1.650 17.393 19.000 0.072 0.000 0.818 11 A HN 0.572 nan 8.150 nan 0.000 0.443 12 F N 0.230 120.059 119.950 -0.201 0.000 2.069 12 F HA -0.212 4.308 4.527 -0.012 0.000 0.298 12 F C 1.847 177.425 175.800 -0.371 0.000 1.113 12 F CA 1.771 59.594 58.000 -0.294 0.000 1.214 12 F CB -0.157 38.612 39.000 -0.384 0.000 0.978 12 F HN 0.150 nan 8.300 nan 0.000 0.474 13 L N 0.597 121.514 121.223 -0.511 0.000 2.056 13 L HA -0.192 4.140 4.340 -0.013 0.000 0.207 13 L C 2.538 179.170 176.870 -0.396 0.000 1.078 13 L CA 1.745 56.250 54.840 -0.558 0.000 0.749 13 L CB -1.693 40.257 42.059 -0.182 0.000 0.901 13 L HN 0.345 nan 8.230 nan 0.000 0.433 14 Q N -0.631 118.937 119.800 -0.387 0.000 2.050 14 Q HA -0.210 4.122 4.340 -0.013 0.000 0.202 14 Q C 1.950 177.796 176.000 -0.256 0.000 0.980 14 Q CA 1.609 57.242 55.803 -0.284 0.000 0.840 14 Q CB 0.128 28.660 28.738 -0.343 0.000 0.898 14 Q HN 0.492 nan 8.270 nan 0.000 0.424 15 N N -0.390 118.105 118.700 -0.342 0.000 2.120 15 N HA -0.193 4.540 4.740 -0.013 0.000 0.188 15 N C 1.455 176.669 175.510 -0.494 0.000 1.024 15 N CA 1.212 54.037 53.050 -0.375 0.000 0.852 15 N CB -0.547 37.723 38.487 -0.362 0.000 1.003 15 N HN 0.366 nan 8.380 nan 0.000 0.424 16 Y N 0.676 120.463 120.300 -0.854 0.000 2.097 16 Y HA -0.268 4.276 4.550 -0.011 0.000 0.282 16 Y C 1.838 177.373 175.900 -0.609 0.000 1.152 16 Y CA 1.672 59.225 58.100 -0.910 0.000 1.136 16 Y CB -0.523 37.101 38.460 -1.394 0.000 0.975 16 Y HN -0.001 nan 8.280 nan 0.000 0.498 17 Y N 0.459 120.631 120.300 -0.212 0.000 2.314 17 Y HA -0.099 4.442 4.550 -0.014 0.000 0.293 17 Y C 2.334 178.077 175.900 -0.261 0.000 1.129 17 Y CA 1.539 59.512 58.100 -0.212 0.000 1.201 17 Y CB -0.472 37.937 38.460 -0.086 0.000 0.999 17 Y HN 0.244 nan 8.280 nan 0.000 0.541 18 E N -0.223 119.903 120.200 -0.122 0.000 2.216 18 E HA -0.114 4.228 4.350 -0.013 0.000 0.192 18 E C 2.109 178.593 176.600 -0.193 0.000 0.988 18 E CA 0.337 56.654 56.400 -0.139 0.000 0.834 18 E CB -0.069 29.556 29.700 -0.125 0.000 0.772 18 E HN 0.424 nan 8.360 nan 0.000 0.479 19 R N 0.256 120.581 120.500 -0.293 0.000 2.120 19 R HA -0.060 4.273 4.340 -0.013 0.000 0.234 19 R C 2.283 178.413 176.300 -0.283 0.000 1.123 19 R CA 1.066 56.982 56.100 -0.306 0.000 0.975 19 R CB -0.144 29.895 30.300 -0.436 0.000 0.866 19 R HN 0.239 nan 8.270 nan 0.000 0.446 20 M N -0.380 119.026 119.600 -0.322 0.000 2.117 20 M HA -0.177 4.295 4.480 -0.013 0.000 0.262 20 M C 2.418 178.626 176.300 -0.153 0.000 1.065 20 M CA 1.566 56.711 55.300 -0.258 0.000 1.114 20 M CB -0.332 32.145 32.600 -0.205 0.000 1.361 20 M HN 0.093 nan 8.290 nan 0.000 0.408 21 R N 0.347 120.768 120.500 -0.133 0.000 2.075 21 R HA -0.139 4.194 4.340 -0.013 0.000 0.232 21 R C 2.313 178.558 176.300 -0.091 0.000 1.126 21 R CA 2.179 58.220 56.100 -0.099 0.000 0.963 21 R CB -0.214 30.030 30.300 -0.094 0.000 0.858 21 R HN 0.505 nan 8.270 nan 0.000 0.435 22 T N -3.076 111.416 114.554 -0.104 0.000 2.937 22 T HA -0.034 4.308 4.350 -0.013 0.000 0.260 22 T C 0.360 175.014 174.700 -0.075 0.000 1.051 22 T CA 0.729 62.779 62.100 -0.083 0.000 1.141 22 T CB 0.301 69.119 68.868 -0.083 0.000 0.879 22 T HN 0.122 nan 8.240 nan 0.000 0.459 23 D N 0.832 121.177 120.400 -0.092 0.000 2.491 23 D HA 0.294 4.927 4.640 -0.013 0.000 0.232 23 D C -2.649 173.600 176.300 -0.086 0.000 1.334 23 D CA -1.542 52.416 54.000 -0.070 0.000 0.909 23 D CB 1.468 42.241 40.800 -0.045 0.000 1.513 23 D HN -0.101 nan 8.370 nan 0.000 0.514 24 P HA -0.129 nan 4.420 nan 0.000 0.219 24 P C 1.373 178.652 177.300 -0.035 0.000 1.146 24 P CA 1.075 64.100 63.100 -0.126 0.000 0.808 24 P CB 0.236 31.887 31.700 -0.081 0.000 0.779 25 S N -1.264 114.437 115.700 0.002 0.000 2.555 25 S HA -0.025 4.437 4.470 -0.013 0.000 0.230 25 S C 1.481 176.125 174.600 0.074 0.000 0.978 25 S CA 0.773 59.001 58.200 0.047 0.000 0.934 25 S CB -0.678 62.537 63.200 0.025 0.000 0.766 25 S HN 0.183 nan 8.310 nan 0.000 0.533 26 K N 0.176 120.617 120.400 0.068 0.000 2.374 26 K HA 0.400 4.713 4.320 -0.013 0.000 0.202 26 K C 1.313 178.074 176.600 0.269 0.000 1.040 26 K CA -0.130 56.238 56.287 0.134 0.000 1.085 26 K CB 0.018 32.569 32.500 0.086 0.000 0.873 26 K HN 0.279 nan 8.250 nan 0.000 0.539 27 L N 0.877 122.193 121.223 0.156 0.000 2.043 27 L HA -0.247 4.085 4.340 -0.013 0.000 0.212 27 L C 2.459 179.651 176.870 0.537 0.000 1.075 27 L CA 1.601 56.548 54.840 0.179 0.000 0.752 27 L CB -0.551 41.291 42.059 -0.362 0.000 0.891 27 L HN 0.217 nan 8.230 nan 0.000 0.432 28 A N -1.088 122.005 122.820 0.454 0.000 2.070 28 A HA -0.274 4.039 4.320 -0.013 0.000 0.220 28 A C 2.131 179.995 177.584 0.467 0.000 1.159 28 A CA 1.166 53.480 52.037 0.462 0.000 0.656 28 A CB -0.873 18.283 19.000 0.261 0.000 0.800 28 A HN 0.546 nan 8.150 nan 0.000 0.453 29 Y N -0.581 119.849 120.300 0.216 0.000 2.315 29 Y HA -0.193 4.349 4.550 -0.013 0.000 0.288 29 Y C 1.217 177.005 175.900 -0.188 0.000 1.154 29 Y CA 1.634 59.692 58.100 -0.071 0.000 1.229 29 Y CB -0.286 37.993 38.460 -0.301 0.000 0.980 29 Y HN 0.304 nan 8.280 nan 0.000 0.540 30 F N -1.496 118.633 119.950 0.298 0.000 2.765 30 F HA 0.139 4.657 4.527 -0.014 0.000 0.302 30 F C -0.228 175.594 175.800 0.037 0.000 1.111 30 F CA -0.223 57.860 58.000 0.138 0.000 1.359 30 F CB -0.421 38.670 39.000 0.152 0.000 1.097 30 F HN -0.148 nan 8.300 nan 0.000 0.577 31 Y N -0.106 120.322 120.300 0.213 0.000 2.387 31 Y HA 0.613 5.156 4.550 -0.013 0.000 0.330 31 Y C 0.609 176.549 175.900 0.066 0.000 1.133 31 Y CA -1.747 56.463 58.100 0.183 0.000 1.152 31 Y CB 0.752 39.342 38.460 0.217 0.000 1.215 31 Y HN -0.111 nan 8.280 nan 0.000 0.466 32 A N 0.851 123.803 122.820 0.219 0.000 2.466 32 A HA 0.154 4.466 4.320 -0.013 0.000 0.238 32 A C 1.400 179.053 177.584 0.115 0.000 1.074 32 A CA 0.249 52.355 52.037 0.116 0.000 0.774 32 A CB -0.135 18.925 19.000 0.100 0.000 1.015 32 A HN 0.989 nan 8.150 nan 0.000 0.498 33 S N 0.330 116.064 115.700 0.056 0.000 2.400 33 S HA -0.180 4.282 4.470 -0.013 0.000 0.232 33 S C 1.242 175.871 174.600 0.048 0.000 1.025 33 S CA 1.876 60.102 58.200 0.044 0.000 0.993 33 S CB -0.893 62.318 63.200 0.018 0.000 0.808 33 S HN 1.397 nan 8.310 nan 0.000 0.478 34 T N -0.630 113.955 114.554 0.052 0.000 3.186 34 T HA 0.696 5.038 4.350 -0.013 0.000 0.257 34 T C 0.470 175.209 174.700 0.065 0.000 1.029 34 T CA -0.038 62.089 62.100 0.045 0.000 0.916 34 T CB -0.133 68.754 68.868 0.031 0.000 1.041 34 T HN 0.577 nan 8.240 nan 0.000 0.562 35 A N 1.543 124.428 122.820 0.109 0.000 2.507 35 A HA 0.343 4.655 4.320 -0.013 0.000 0.235 35 A C 0.255 177.900 177.584 0.101 0.000 1.070 35 A CA -0.164 51.971 52.037 0.164 0.000 0.768 35 A CB 0.127 19.338 19.000 0.352 0.000 1.011 35 A HN 0.643 nan 8.150 nan 0.000 0.502 36 E N 0.017 120.283 120.200 0.109 0.000 2.171 36 E HA 0.482 4.824 4.350 -0.013 0.000 0.271 36 E C -1.415 175.229 176.600 0.075 0.000 0.916 36 E CA -0.669 55.762 56.400 0.052 0.000 0.774 36 E CB 1.883 31.603 29.700 0.034 0.000 1.128 36 E HN 0.451 nan 8.360 nan 0.000 0.403 37 L N 1.967 123.185 121.223 -0.008 0.000 2.365 37 L HA 0.459 4.791 4.340 -0.013 0.000 0.273 37 L C -0.998 175.826 176.870 -0.076 0.000 1.000 37 L CA -0.076 54.757 54.840 -0.012 0.000 0.819 37 L CB 2.226 44.190 42.059 -0.159 0.000 1.284 37 L HN 0.367 nan 8.230 nan 0.000 0.418 38 T N 3.654 118.197 114.554 -0.019 0.000 2.892 38 T HA 0.460 4.802 4.350 -0.013 0.000 0.311 38 T C -1.341 173.370 174.700 0.019 0.000 1.033 38 T CA -0.247 61.824 62.100 -0.050 0.000 0.991 38 T CB 0.283 69.126 68.868 -0.041 0.000 0.981 38 T HN 0.660 nan 8.240 nan 0.000 0.457 39 H N 0.892 119.862 119.070 -0.167 0.000 2.894 39 H HA 0.496 5.043 4.556 -0.015 0.000 0.368 39 H C -0.121 175.206 175.328 -0.002 0.000 1.181 39 H CA -0.300 55.719 56.048 -0.047 0.000 1.146 39 H CB 1.316 31.047 29.762 -0.051 0.000 1.839 39 H HN 0.445 nan 8.280 nan 0.000 0.557 40 T N 2.651 117.054 114.554 -0.250 0.000 2.765 40 T HA -0.133 4.209 4.350 -0.013 0.000 0.275 40 T C 0.447 175.026 174.700 -0.202 0.000 1.007 40 T CA 0.438 62.414 62.100 -0.205 0.000 1.175 40 T CB -0.448 68.152 68.868 -0.447 0.000 0.993 40 T HN 0.402 nan 8.240 nan 0.000 0.510 41 N N 2.571 121.183 118.700 -0.147 0.000 2.663 41 N HA 0.095 4.827 4.740 -0.013 0.000 0.250 41 N C 0.528 176.002 175.510 -0.060 0.000 1.129 41 N CA -0.273 52.769 53.050 -0.014 0.000 0.995 41 N CB -0.274 38.208 38.487 -0.009 0.000 1.324 41 N HN 0.616 nan 8.380 nan 0.000 0.512 42 Y N 0.736 121.088 120.300 0.087 0.000 2.403 42 Y HA -0.151 4.395 4.550 -0.007 0.000 0.291 42 Y C 1.668 177.527 175.900 -0.069 0.000 1.143 42 Y CA 0.560 58.615 58.100 -0.075 0.000 1.257 42 Y CB 0.313 38.705 38.460 -0.114 0.000 0.984 42 Y HN 0.464 nan 8.280 nan 0.000 0.550 43 Q N -0.102 119.780 119.800 0.138 0.000 2.432 43 Q HA 0.012 4.344 4.340 -0.013 0.000 0.205 43 Q C 0.811 176.828 176.000 0.029 0.000 0.945 43 Q CA 0.160 56.007 55.803 0.072 0.000 0.924 43 Q CB 0.179 28.973 28.738 0.093 0.000 1.016 43 Q HN 0.077 nan 8.270 nan 0.000 0.503 44 S N 1.854 117.559 115.700 0.008 0.000 2.533 44 S HA 0.104 4.567 4.470 -0.013 0.000 0.282 44 S C 0.098 174.683 174.600 -0.025 0.000 1.304 44 S CA -0.717 57.474 58.200 -0.015 0.000 1.063 44 S CB 0.227 63.404 63.200 -0.038 0.000 0.881 44 S HN 0.343 nan 8.310 nan 0.000 0.493 51 D N 1.736 122.164 120.400 0.047 0.000 2.458 51 D HA 0.028 4.660 4.640 -0.013 0.000 0.243 51 D C -0.085 176.281 176.300 0.109 0.000 1.146 51 D CA 0.346 54.392 54.000 0.077 0.000 0.877 51 D CB 0.802 41.655 40.800 0.089 0.000 1.176 51 D HN 0.620 nan 8.370 nan 0.000 0.461 52 D N 0.171 120.628 120.400 0.095 0.000 2.402 52 D HA 0.008 4.640 4.640 -0.013 0.000 0.216 52 D C 0.247 176.723 176.300 0.293 0.000 1.128 52 D CA -0.299 53.751 54.000 0.083 0.000 0.833 52 D CB -0.094 40.707 40.800 0.003 0.000 0.971 52 D HN 0.161 nan 8.370 nan 0.000 0.503 53 V N -2.751 117.327 119.914 0.273 0.000 3.074 53 V HA 0.720 4.832 4.120 -0.013 0.000 0.314 53 V C -0.737 175.360 176.094 0.005 0.000 1.117 53 V CA -1.109 61.335 62.300 0.240 0.000 1.014 53 V CB 2.184 34.136 31.823 0.215 0.000 1.057 53 V HN -0.022 nan 8.190 nan 0.000 0.438 54 L N 2.256 123.311 121.223 -0.279 0.000 2.341 54 L HA 0.693 5.025 4.340 -0.013 0.000 0.267 54 L C -2.366 174.435 176.870 -0.115 0.000 1.009 54 L CA -1.798 52.791 54.840 -0.418 0.000 0.819 54 L CB 2.725 44.183 42.059 -1.002 0.000 1.323 54 L HN 0.565 nan 8.230 nan 0.000 0.425 55 P HA 0.276 nan 4.420 nan 0.000 0.276 55 P C -0.938 176.364 177.300 0.003 0.000 1.252 55 P CA -0.272 62.821 63.100 -0.012 0.000 0.802 55 P CB 1.292 32.972 31.700 -0.033 0.000 1.035 56 T N -2.467 112.102 114.554 0.026 0.000 2.926 56 T HA 0.647 4.989 4.350 -0.013 0.000 0.289 56 T C -0.613 174.068 174.700 -0.032 0.000 1.054 56 T CA -0.894 61.209 62.100 0.006 0.000 1.015 56 T CB 1.471 70.352 68.868 0.021 0.000 1.167 56 T HN 0.360 nan 8.240 nan 0.000 0.526 57 V N 0.183 120.050 119.914 -0.079 0.000 2.888 57 V HA 0.611 4.723 4.120 -0.013 0.000 0.309 57 V C -1.435 174.546 176.094 -0.188 0.000 1.114 57 V CA -0.996 61.233 62.300 -0.118 0.000 0.940 57 V CB 2.136 33.889 31.823 -0.117 0.000 1.021 57 V HN 0.991 nan 8.190 nan 0.000 0.426 58 K N 4.294 124.605 120.400 -0.149 0.000 2.201 58 K HA 0.752 5.064 4.320 -0.013 0.000 0.278 58 K C -1.282 175.202 176.600 -0.194 0.000 1.027 58 K CA -0.479 55.717 56.287 -0.152 0.000 0.909 58 K CB 1.875 34.322 32.500 -0.088 0.000 1.062 58 K HN 0.526 nan 8.250 nan 0.000 0.465 59 V N 1.874 121.650 119.914 -0.231 0.000 2.709 59 V HA 0.379 4.492 4.120 -0.013 0.000 0.308 59 V C -0.523 175.480 176.094 -0.151 0.000 1.062 59 V CA -0.869 61.295 62.300 -0.226 0.000 0.901 59 V CB 2.196 33.792 31.823 -0.379 0.000 1.003 59 V HN 0.772 nan 8.190 nan 0.000 0.425 60 T N 2.393 116.887 114.554 -0.100 0.000 2.848 60 T HA 0.800 5.142 4.350 -0.013 0.000 0.285 60 T C -0.012 174.662 174.700 -0.044 0.000 0.995 60 T CA 0.144 62.209 62.100 -0.058 0.000 0.970 60 T CB 1.475 70.322 68.868 -0.035 0.000 0.976 60 T HN 1.706 nan 8.240 nan 0.000 0.441 61 G N 1.848 110.633 108.800 -0.024 0.000 2.785 61 G HA2 -0.141 3.811 3.960 -0.013 0.000 0.686 61 G HA3 -0.141 3.811 3.960 -0.013 0.000 0.686 61 G C 0.266 175.156 174.900 -0.017 0.000 1.155 61 G CA -0.216 44.880 45.100 -0.007 0.000 0.760 61 G HN 0.785 nan 8.290 nan 0.000 0.624 62 R N 0.470 120.979 120.500 0.015 0.000 2.081 62 R HA -0.067 4.265 4.340 -0.013 0.000 0.235 62 R C 2.426 178.739 176.300 0.021 0.000 1.131 62 R CA 2.477 58.593 56.100 0.026 0.000 0.960 62 R CB -0.214 30.126 30.300 0.067 0.000 0.856 62 R HN 0.781 nan 8.270 nan 0.000 0.436 63 E N -0.299 119.914 120.200 0.021 0.000 2.077 63 E HA -0.164 4.179 4.350 -0.013 0.000 0.193 63 E C 1.673 178.284 176.600 0.018 0.000 0.989 63 E CA 1.098 57.514 56.400 0.026 0.000 0.800 63 E CB -0.049 29.664 29.700 0.022 0.000 0.746 63 E HN 0.386 nan 8.360 nan 0.000 0.452 64 N N 0.813 119.512 118.700 -0.003 0.000 2.188 64 N HA -0.098 4.635 4.740 -0.013 0.000 0.184 64 N C 1.922 177.417 175.510 -0.025 0.000 1.018 64 N CA 0.841 53.884 53.050 -0.012 0.000 0.858 64 N CB -0.113 38.354 38.487 -0.033 0.000 0.989 64 N HN 0.189 nan 8.380 nan 0.000 0.426 65 I N 1.445 121.968 120.570 -0.078 0.000 2.226 65 I HA -0.249 3.913 4.170 -0.013 0.000 0.245 65 I C 2.349 178.464 176.117 -0.002 0.000 1.100 65 I CA 0.876 62.080 61.300 -0.161 0.000 1.374 65 I CB -0.321 37.494 38.000 -0.308 0.000 1.057 65 I HN 0.229 nan 8.210 nan 0.000 0.413 66 N N 1.540 120.285 118.700 0.074 0.000 2.104 66 N HA -0.275 4.457 4.740 -0.013 0.000 0.190 66 N C 1.973 177.554 175.510 0.118 0.000 1.024 66 N CA 1.577 54.717 53.050 0.151 0.000 0.853 66 N CB -0.030 38.528 38.487 0.118 0.000 1.008 66 N HN 0.330 nan 8.380 nan 0.000 0.424 67 K N -0.211 120.234 120.400 0.074 0.000 2.057 67 K HA -0.178 4.134 4.320 -0.013 0.000 0.207 67 K C 2.155 178.789 176.600 0.057 0.000 1.049 67 K CA 1.015 57.337 56.287 0.057 0.000 0.931 67 K CB -0.376 32.151 32.500 0.046 0.000 0.714 67 K HN 0.169 nan 8.250 nan 0.000 0.440 68 F N 0.775 120.669 119.950 -0.094 0.000 2.075 68 F HA -0.158 4.366 4.527 -0.005 0.000 0.297 68 F C 1.658 177.404 175.800 -0.090 0.000 1.113 68 F CA 1.613 59.526 58.000 -0.145 0.000 1.218 68 F CB -0.512 38.312 39.000 -0.295 0.000 0.984 68 F HN -0.023 nan 8.300 nan 0.000 0.472 69 F N 0.045 119.954 119.950 -0.069 0.000 2.134 69 F HA -0.215 4.302 4.527 -0.017 0.000 0.299 69 F C 2.656 178.343 175.800 -0.188 0.000 1.097 69 F CA 1.255 59.147 58.000 -0.180 0.000 1.264 69 F CB -0.737 38.254 39.000 -0.015 0.000 1.001 69 F HN -0.074 nan 8.300 nan 0.000 0.479 70 S N -0.081 115.668 115.700 0.081 0.000 2.368 70 S HA -0.229 4.233 4.470 -0.013 0.000 0.225 70 S C 2.439 177.007 174.600 -0.054 0.000 1.030 70 S CA 1.447 59.657 58.200 0.016 0.000 0.999 70 S CB -0.676 62.545 63.200 0.034 0.000 0.844 70 S HN 0.463 nan 8.310 nan 0.000 0.459 71 R N 2.002 122.447 120.500 -0.091 0.000 2.152 71 R HA 0.070 4.402 4.340 -0.013 0.000 0.232 71 R C 1.325 177.523 176.300 -0.169 0.000 1.117 71 R CA 1.571 57.604 56.100 -0.112 0.000 0.981 71 R CB -1.130 29.109 30.300 -0.102 0.000 0.870 71 R HN 0.418 nan 8.270 nan 0.000 0.451 72 N N 0.486 119.033 118.700 -0.255 0.000 2.273 72 N HA -0.013 4.719 4.740 -0.013 0.000 0.231 72 N C 0.087 175.425 175.510 -0.287 0.000 1.134 72 N CA -0.001 52.840 53.050 -0.348 0.000 0.856 72 N CB 0.427 38.576 38.487 -0.564 0.000 1.068 72 N HN 0.496 nan 8.380 nan 0.000 0.510 73 D N 1.698 121.998 120.400 -0.166 0.000 2.126 73 D HA -0.194 4.438 4.640 -0.013 0.000 0.190 73 D C 1.624 177.850 176.300 -0.123 0.000 1.001 73 D CA 1.244 55.176 54.000 -0.113 0.000 0.841 73 D CB 0.471 41.227 40.800 -0.073 0.000 0.949 73 D HN 0.259 nan 8.370 nan 0.000 0.446 74 A N 1.052 123.797 122.820 -0.124 0.000 1.883 74 A HA -0.179 4.133 4.320 -0.013 0.000 0.217 74 A C 2.231 179.748 177.584 -0.111 0.000 1.186 74 A CA 1.423 53.401 52.037 -0.098 0.000 0.624 74 A CB -0.374 18.575 19.000 -0.084 0.000 0.822 74 A HN 0.109 nan 8.150 nan 0.000 0.444 75 K N -0.317 119.956 120.400 -0.213 0.000 2.026 75 K HA -0.059 4.253 4.320 -0.013 0.000 0.208 75 K C 2.034 178.555 176.600 -0.132 0.000 1.048 75 K CA 1.401 57.524 56.287 -0.272 0.000 0.929 75 K CB -0.704 31.406 32.500 -0.651 0.000 0.713 75 K HN 0.329 nan 8.250 nan 0.000 0.439 76 V N 1.265 121.047 119.914 -0.220 0.000 2.407 76 V HA -0.215 3.897 4.120 -0.013 0.000 0.248 76 V C 2.329 178.447 176.094 0.040 0.000 1.055 76 V CA 1.547 63.852 62.300 0.009 0.000 1.049 76 V CB -0.436 31.383 31.823 -0.006 0.000 0.662 76 V HN 0.305 nan 8.190 nan 0.000 0.455 77 R N 0.654 121.141 120.500 -0.022 0.000 2.241 77 R HA -0.102 4.230 4.340 -0.013 0.000 0.224 77 R C 2.138 178.433 176.300 -0.009 0.000 1.101 77 R CA 1.475 57.556 56.100 -0.031 0.000 0.995 77 R CB -0.274 30.001 30.300 -0.042 0.000 0.870 77 R HN 0.683 nan 8.270 nan 0.000 0.463 78 S N -0.215 115.520 115.700 0.059 0.000 2.577 78 S HA 0.103 4.565 4.470 -0.013 0.000 0.219 78 S C 0.578 175.178 174.600 0.000 0.000 0.962 78 S CA -0.539 57.704 58.200 0.071 0.000 0.921 78 S CB 0.036 63.322 63.200 0.143 0.000 0.789 78 S HN 0.191 nan 8.310 nan 0.000 0.497 79 L N 2.104 123.288 121.223 -0.066 0.000 2.416 79 L HA 0.442 4.774 4.340 -0.013 0.000 0.272 79 L C -0.507 176.046 176.870 -0.529 0.000 1.161 79 L CA 0.058 54.604 54.840 -0.489 0.000 0.845 79 L CB 0.544 42.469 42.059 -0.225 0.000 1.119 79 L HN 0.166 nan 8.230 nan 0.000 0.464 80 K N 6.096 125.988 120.400 -0.847 0.000 2.477 80 K HA 0.743 5.055 4.320 -0.013 0.000 0.255 80 K C -1.617 174.539 176.600 -0.739 0.000 0.952 80 K CA -0.733 55.055 56.287 -0.832 0.000 0.826 80 K CB 2.492 34.187 32.500 -1.342 0.000 1.331 80 K HN 0.604 nan 8.250 nan 0.000 0.437 81 L N -2.077 118.905 121.223 -0.401 0.000 2.622 81 L HA 0.575 4.907 4.340 -0.013 0.000 0.258 81 L C -1.574 175.302 176.870 0.010 0.000 0.996 81 L CA -1.062 53.686 54.840 -0.153 0.000 0.858 81 L CB 1.955 43.844 42.059 -0.282 0.000 1.449 81 L HN 0.466 nan 8.230 nan 0.000 0.411 82 K N 2.423 122.898 120.400 0.126 0.000 2.281 82 K HA 0.489 4.801 4.320 -0.013 0.000 0.272 82 K C -1.347 175.299 176.600 0.077 0.000 1.048 82 K CA -0.620 55.723 56.287 0.094 0.000 0.898 82 K CB 1.312 33.876 32.500 0.106 0.000 1.128 82 K HN 0.771 nan 8.250 nan 0.000 0.460 83 L N 5.622 126.868 121.223 0.038 0.000 2.278 83 L HA 0.142 4.475 4.340 -0.013 0.000 0.287 83 L C -0.076 176.815 176.870 0.034 0.000 1.072 83 L CA -0.100 54.764 54.840 0.040 0.000 0.819 83 L CB 0.943 43.020 42.059 0.029 0.000 1.176 83 L HN 0.887 nan 8.230 nan 0.000 0.435 84 D N 1.709 122.104 120.400 -0.009 0.000 2.259 84 D HA 0.046 4.678 4.640 -0.013 0.000 0.216 84 D C 0.623 176.931 176.300 0.013 0.000 0.961 84 D CA 0.917 54.913 54.000 -0.006 0.000 0.878 84 D CB 0.691 41.462 40.800 -0.048 0.000 1.009 84 D HN 0.629 nan 8.370 nan 0.000 0.490 85 T N -1.457 113.098 114.554 0.002 0.000 2.900 85 T HA 0.714 5.057 4.350 -0.013 0.000 0.303 85 T C -0.646 174.091 174.700 0.062 0.000 1.142 85 T CA -0.809 61.305 62.100 0.024 0.000 1.007 85 T CB 2.082 70.942 68.868 -0.014 0.000 1.156 85 T HN -0.103 nan 8.240 nan 0.000 0.490 86 I N 1.636 122.263 120.570 0.094 0.000 2.569 86 I HA 0.473 4.635 4.170 -0.013 0.000 0.290 86 I C -1.102 175.079 176.117 0.107 0.000 1.088 86 I CA -0.806 60.578 61.300 0.139 0.000 1.047 86 I CB 2.209 40.339 38.000 0.216 0.000 1.237 86 I HN 0.679 nan 8.210 nan 0.000 0.421 87 D N 6.226 126.680 120.400 0.089 0.000 2.619 87 D HA 0.610 5.242 4.640 -0.013 0.000 0.241 87 D C -1.225 175.111 176.300 0.059 0.000 1.087 87 D CA -0.105 53.884 54.000 -0.019 0.000 0.851 87 D CB 3.016 43.784 40.800 -0.054 0.000 1.474 87 D HN 0.290 nan 8.370 nan 0.000 0.478 88 F N -0.970 118.940 119.950 -0.066 0.000 2.626 88 F HA 0.626 5.145 4.527 -0.013 0.000 0.311 88 F C -1.007 174.706 175.800 -0.144 0.000 1.088 88 F CA -0.813 57.112 58.000 -0.124 0.000 0.949 88 F CB 1.575 40.463 39.000 -0.188 0.000 1.322 88 F HN 0.075 nan 8.300 nan 0.000 0.461 89 Q N 0.641 120.463 119.800 0.036 0.000 2.462 89 Q HA 0.395 4.727 4.340 -0.013 0.000 0.285 89 Q C -1.888 174.034 176.000 -0.131 0.000 1.035 89 Q CA -1.054 54.730 55.803 -0.032 0.000 0.799 89 Q CB 3.189 31.921 28.738 -0.010 0.000 1.452 89 Q HN 0.769 nan 8.270 nan 0.000 0.404 90 Y N 0.036 120.244 120.300 -0.155 0.000 2.300 90 Y HA 0.471 5.013 4.550 -0.013 0.000 0.328 90 Y C 0.720 176.371 175.900 -0.414 0.000 1.270 90 Y CA 0.599 58.432 58.100 -0.446 0.000 1.352 90 Y CB 1.738 39.648 38.460 -0.916 0.000 1.286 90 Y HN 0.547 nan 8.280 nan 0.000 0.536 91 T N -0.156 114.390 114.554 -0.014 0.000 2.693 91 T HA 0.530 4.873 4.350 -0.013 0.000 0.304 91 T C -0.349 174.472 174.700 0.202 0.000 1.471 91 T CA 0.170 62.371 62.100 0.168 0.000 0.993 91 T CB 0.691 69.624 68.868 0.108 0.000 1.554 91 T HN 1.282 nan 8.240 nan 0.000 0.496 92 G N 1.008 109.922 108.800 0.189 0.000 2.645 92 G HA2 -0.169 3.784 3.960 -0.013 0.000 0.246 92 G HA3 -0.169 3.784 3.960 -0.013 0.000 0.246 92 G C -0.252 174.761 174.900 0.190 0.000 1.322 92 G CA 0.286 45.488 45.100 0.169 0.000 0.898 92 G HN 1.226 nan 8.290 nan 0.000 0.573 93 H N 0.733 119.853 119.070 0.084 0.000 3.107 93 H HA 0.205 4.753 4.556 -0.013 0.000 0.301 93 H C 1.636 177.005 175.328 0.069 0.000 0.981 93 H CA 0.964 57.049 56.048 0.063 0.000 1.443 93 H CB -0.244 29.543 29.762 0.042 0.000 1.479 93 H HN 0.895 nan 8.280 nan 0.000 0.564 94 L N 4.959 125.965 121.223 -0.363 0.000 4.179 94 L HA -0.326 4.006 4.340 -0.013 0.000 0.418 94 L C 0.537 177.379 176.870 -0.046 0.000 1.168 94 L CA 0.977 55.643 54.840 -0.290 0.000 0.972 94 L CB -2.033 39.763 42.059 -0.439 0.000 2.005 94 L HN 0.904 nan 8.230 nan 0.000 0.935 95 H N -1.114 117.901 119.070 -0.092 0.000 2.861 95 H HA -0.171 4.377 4.556 -0.013 0.000 0.289 95 H C 1.339 176.607 175.328 -0.100 0.000 1.176 95 H CA 1.466 57.485 56.048 -0.048 0.000 1.146 95 H CB -0.334 29.376 29.762 -0.087 0.000 1.330 95 H HN 0.362 nan 8.280 nan 0.000 0.379 96 K N -0.832 119.579 120.400 0.017 0.000 2.361 96 K HA 0.253 4.565 4.320 -0.013 0.000 0.194 96 K C 0.736 177.489 176.600 0.255 0.000 1.032 96 K CA 0.395 56.707 56.287 0.042 0.000 1.048 96 K CB 0.681 33.199 32.500 0.029 0.000 0.842 96 K HN 0.160 nan 8.250 nan 0.000 0.526 97 S N 0.846 116.685 115.700 0.230 0.000 2.632 97 S HA 0.441 4.903 4.470 -0.013 0.000 0.267 97 S C 0.354 175.056 174.600 0.169 0.000 1.276 97 S CA -0.437 57.898 58.200 0.226 0.000 0.998 97 S CB 0.986 64.279 63.200 0.154 0.000 0.953 97 S HN 0.045 nan 8.310 nan 0.000 0.547 98 I N 1.784 122.345 120.570 -0.016 0.000 2.466 98 I HA 0.362 4.524 4.170 -0.013 0.000 0.289 98 I C -0.754 175.269 176.117 -0.157 0.000 1.026 98 I CA -0.373 60.813 61.300 -0.190 0.000 1.078 98 I CB 1.419 39.146 38.000 -0.455 0.000 1.249 98 I HN 0.317 nan 8.210 nan 0.000 0.429 99 L N 7.373 128.539 121.223 -0.094 0.000 2.265 99 L HA 0.588 4.920 4.340 -0.013 0.000 0.288 99 L C -0.867 175.998 176.870 -0.009 0.000 1.058 99 L CA -0.387 54.432 54.840 -0.034 0.000 0.809 99 L CB 0.847 42.905 42.059 -0.000 0.000 1.179 99 L HN 0.569 nan 8.230 nan 0.000 0.429 100 I N 5.479 126.065 120.570 0.027 0.000 2.465 100 I HA 0.402 4.565 4.170 -0.013 0.000 0.291 100 I C -0.492 175.726 176.117 0.167 0.000 1.014 100 I CA -0.460 60.901 61.300 0.101 0.000 1.093 100 I CB 2.146 40.180 38.000 0.055 0.000 1.267 100 I HN 0.578 nan 8.210 nan 0.000 0.431 101 M N 5.106 124.790 119.600 0.140 0.000 2.321 101 M HA 0.709 5.181 4.480 -0.013 0.000 0.315 101 M C -0.651 175.737 176.300 0.145 0.000 1.052 101 M CA -0.486 54.886 55.300 0.120 0.000 0.936 101 M CB 2.372 34.998 32.600 0.043 0.000 1.639 101 M HN 0.675 nan 8.290 nan 0.000 0.433 102 A N 1.754 124.684 122.820 0.183 0.000 2.374 102 A HA 0.962 5.274 4.320 -0.013 0.000 0.317 102 A C -0.411 177.152 177.584 -0.035 0.000 1.094 102 A CA -0.590 51.546 52.037 0.166 0.000 0.765 102 A CB 1.423 20.653 19.000 0.383 0.000 1.268 102 A HN 0.799 nan 8.150 nan 0.000 0.438 103 T N -1.309 113.126 114.554 -0.199 0.000 2.896 103 T HA 0.917 5.259 4.350 -0.013 0.000 0.297 103 T C 0.000 174.306 174.700 -0.657 0.000 1.108 103 T CA 0.040 61.808 62.100 -0.553 0.000 1.004 103 T CB 1.749 70.427 68.868 -0.317 0.000 1.159 103 T HN 2.310 nan 8.240 nan 0.000 0.499 104 G N 0.503 108.692 108.800 -1.019 0.000 2.364 104 G HA2 0.513 4.465 3.960 -0.013 0.000 0.286 104 G HA3 0.513 4.465 3.960 -0.013 0.000 0.286 104 G C -2.095 172.694 174.900 -0.186 0.000 1.241 104 G CA -0.848 43.979 45.100 -0.454 0.000 0.887 104 G HN 0.830 nan 8.290 nan 0.000 0.484 105 E N 0.132 120.456 120.200 0.207 0.000 2.218 105 E HA 0.482 4.824 4.350 -0.013 0.000 0.263 105 E C -0.812 176.056 176.600 0.447 0.000 0.879 105 E CA -0.479 56.127 56.400 0.345 0.000 0.762 105 E CB 2.450 32.261 29.700 0.185 0.000 1.166 105 E HN 0.496 nan 8.360 nan 0.000 0.415 106 M N 4.829 124.722 119.600 0.489 0.000 2.436 106 M HA 0.619 5.092 4.480 -0.013 0.000 0.331 106 M C -1.544 174.898 176.300 0.236 0.000 1.135 106 M CA -0.538 54.846 55.300 0.141 0.000 0.987 106 M CB 0.899 33.414 32.600 -0.142 0.000 1.687 106 M HN 0.596 nan 8.290 nan 0.000 0.445 107 F N 1.033 120.790 119.950 -0.322 0.000 2.789 107 F HA 0.801 5.320 4.527 -0.013 0.000 0.319 107 F C -2.165 173.402 175.800 -0.389 0.000 1.168 107 F CA -1.211 56.730 58.000 -0.099 0.000 0.934 107 F CB 1.135 40.204 39.000 0.115 0.000 1.375 107 F HN 0.500 nan 8.300 nan 0.000 0.480 108 W N 0.299 121.705 121.300 0.178 0.000 2.902 108 W HA 0.379 5.032 4.660 -0.011 0.000 0.346 108 W C -0.769 175.828 176.519 0.129 0.000 1.139 108 W CA -1.045 56.311 57.345 0.019 0.000 1.139 108 W CB 2.167 31.679 29.460 0.087 0.000 1.439 108 W HN 0.456 nan 8.180 nan 0.000 0.558 109 T N 1.843 116.542 114.554 0.243 0.000 2.765 109 T HA 0.163 4.505 4.350 -0.013 0.000 0.275 109 T C 1.076 175.935 174.700 0.265 0.000 1.007 109 T CA 2.103 64.338 62.100 0.226 0.000 1.175 109 T CB -0.278 68.670 68.868 0.134 0.000 0.993 109 T HN 0.881 nan 8.240 nan 0.000 0.510 110 G N 3.017 111.981 108.800 0.274 0.000 2.184 110 G HA2 -0.289 3.664 3.960 -0.013 0.000 0.264 110 G HA3 -0.289 3.664 3.960 -0.013 0.000 0.264 110 G C 0.401 175.429 174.900 0.214 0.000 0.975 110 G CA 0.490 45.710 45.100 0.200 0.000 0.642 110 G HN 1.196 nan 8.290 nan 0.000 0.536 111 T N -0.638 114.117 114.554 0.336 0.000 2.927 111 T HA 0.742 5.085 4.350 -0.013 0.000 0.281 111 T C -1.660 173.186 174.700 0.242 0.000 0.998 111 T CA -1.045 61.251 62.100 0.327 0.000 1.019 111 T CB 2.672 71.851 68.868 0.519 0.000 1.061 111 T HN 0.151 nan 8.240 nan 0.000 0.518 112 P HA 0.297 nan 4.420 nan 0.000 0.275 112 P C 0.144 177.423 177.300 -0.036 0.000 1.266 112 P CA -0.595 62.472 63.100 -0.054 0.000 0.793 112 P CB 0.202 31.797 31.700 -0.174 0.000 1.074 113 V N -1.655 118.177 119.914 -0.136 0.000 2.953 113 V HA 0.388 4.500 4.120 -0.013 0.000 0.304 113 V C -0.817 175.166 176.094 -0.185 0.000 1.073 113 V CA -0.295 62.014 62.300 0.015 0.000 1.064 113 V CB -0.264 31.560 31.823 0.001 0.000 1.047 113 V HN 0.366 nan 8.190 nan 0.000 0.478 114 Y N 0.526 120.987 120.300 0.269 0.000 2.386 114 Y HA 0.524 5.066 4.550 -0.014 0.000 0.334 114 Y C 0.301 176.459 175.900 0.430 0.000 1.002 114 Y CA -0.941 57.346 58.100 0.312 0.000 1.068 114 Y CB 1.883 40.523 38.460 0.300 0.000 1.203 114 Y HN 0.592 nan 8.280 nan 0.000 0.443 115 K N 3.682 124.360 120.400 0.464 0.000 2.326 115 K HA 0.442 4.755 4.320 -0.013 0.000 0.275 115 K C -1.001 175.866 176.600 0.444 0.000 1.018 115 K CA -0.148 56.340 56.287 0.336 0.000 0.962 115 K CB 0.666 33.270 32.500 0.173 0.000 0.953 115 K HN 0.620 nan 8.250 nan 0.000 0.475 116 F N -0.191 119.828 119.950 0.116 0.000 2.645 116 F HA 0.569 5.089 4.527 -0.011 0.000 0.310 116 F C -0.979 174.779 175.800 -0.072 0.000 1.102 116 F CA -1.395 56.561 58.000 -0.073 0.000 0.952 116 F CB 0.734 39.578 39.000 -0.258 0.000 1.326 116 F HN 0.542 nan 8.300 nan 0.000 0.456 117 C N 1.410 120.666 119.300 -0.074 0.000 2.498 117 C HA 0.849 5.301 4.460 -0.013 0.000 0.316 117 C C -0.894 174.164 174.990 0.113 0.000 1.209 117 C CA -0.524 58.439 59.018 -0.092 0.000 1.518 117 C CB 0.915 28.602 27.740 -0.088 0.000 2.147 117 C HN 1.126 nan 8.230 nan 0.000 0.483 118 Q N 1.504 121.408 119.800 0.174 0.000 2.323 118 Q HA 0.673 5.006 4.340 -0.013 0.000 0.271 118 Q C -1.053 174.881 176.000 -0.110 0.000 1.048 118 Q CA 0.089 55.922 55.803 0.049 0.000 0.792 118 Q CB 2.235 31.092 28.738 0.199 0.000 1.280 118 Q HN 0.907 nan 8.270 nan 0.000 0.441 119 T N 3.527 117.894 114.554 -0.312 0.000 2.841 119 T HA 0.653 4.995 4.350 -0.013 0.000 0.283 119 T C -1.290 173.128 174.700 -0.471 0.000 1.000 119 T CA -0.262 61.702 62.100 -0.228 0.000 0.977 119 T CB 0.463 69.271 68.868 -0.100 0.000 0.979 119 T HN 0.376 nan 8.240 nan 0.000 0.446 120 F N 1.937 121.855 119.950 -0.053 0.000 2.577 120 F HA 0.661 5.179 4.527 -0.014 0.000 0.318 120 F C -0.265 175.445 175.800 -0.149 0.000 1.065 120 F CA -1.303 56.626 58.000 -0.118 0.000 0.929 120 F CB 1.417 40.269 39.000 -0.247 0.000 1.237 120 F HN 0.186 nan 8.300 nan 0.000 0.468 121 I N 3.818 124.424 120.570 0.059 0.000 2.436 121 I HA 0.381 4.543 4.170 -0.013 0.000 0.289 121 I C -0.793 175.279 176.117 -0.074 0.000 1.010 121 I CA -0.597 60.693 61.300 -0.016 0.000 1.098 121 I CB 1.652 39.665 38.000 0.022 0.000 1.266 121 I HN 0.425 nan 8.210 nan 0.000 0.434 122 L N 6.445 127.569 121.223 -0.165 0.000 2.296 122 L HA 0.508 4.840 4.340 -0.013 0.000 0.286 122 L C -0.564 176.373 176.870 0.112 0.000 1.023 122 L CA -0.828 53.919 54.840 -0.155 0.000 0.812 122 L CB 2.021 43.767 42.059 -0.521 0.000 1.223 122 L HN 0.347 nan 8.230 nan 0.000 0.421 123 L N 6.715 128.067 121.223 0.214 0.000 2.313 123 L HA 0.650 4.982 4.340 -0.013 0.000 0.283 123 L C -2.356 174.643 176.870 0.214 0.000 1.013 123 L CA -1.676 53.297 54.840 0.222 0.000 0.816 123 L CB 1.520 43.648 42.059 0.115 0.000 1.236 123 L HN 0.251 nan 8.230 nan 0.000 0.419 124 P HA 0.179 nan 4.420 nan 0.000 0.272 124 P C -0.587 176.586 177.300 -0.212 0.000 1.223 124 P CA -0.303 62.567 63.100 -0.384 0.000 0.784 124 P CB 0.666 32.141 31.700 -0.375 0.000 0.923 130 T N 0.027 114.474 114.554 -0.179 0.000 2.926 130 T HA 0.832 5.174 4.350 -0.013 0.000 0.289 130 T C -1.205 173.295 174.700 -0.332 0.000 1.054 130 T CA -0.736 61.306 62.100 -0.097 0.000 1.015 130 T CB 1.676 70.554 68.868 0.017 0.000 1.167 130 T HN 0.185 nan 8.240 nan 0.000 0.526 131 F N -0.010 119.961 119.950 0.035 0.000 2.563 131 F HA 0.586 5.105 4.527 -0.013 0.000 0.316 131 F C -0.292 175.516 175.800 0.013 0.000 1.076 131 F CA -0.857 57.143 58.000 0.000 0.000 0.921 131 F CB 2.163 41.132 39.000 -0.052 0.000 1.209 131 F HN 0.512 nan 8.300 nan 0.000 0.462 132 D N 2.014 122.516 120.400 0.169 0.000 2.248 132 D HA 0.430 5.062 4.640 -0.013 0.000 0.246 132 D C -0.208 176.137 176.300 0.076 0.000 1.027 132 D CA -0.252 53.809 54.000 0.103 0.000 0.853 132 D CB 2.016 42.845 40.800 0.049 0.000 1.243 132 D HN 0.270 nan 8.370 nan 0.000 0.462 133 I N 1.538 122.124 120.570 0.026 0.000 2.517 133 I HA -0.002 4.161 4.170 -0.013 0.000 0.285 133 I C 1.740 177.924 176.117 0.111 0.000 1.106 133 I CA 0.238 61.522 61.300 -0.027 0.000 1.402 133 I CB 0.623 38.469 38.000 -0.256 0.000 1.399 133 I HN 0.439 nan 8.210 nan 0.000 0.535 134 T N 1.362 115.981 114.554 0.109 0.000 3.015 134 T HA 0.199 4.541 4.350 -0.013 0.000 0.250 134 T C 0.661 175.456 174.700 0.159 0.000 1.057 134 T CA 0.019 62.202 62.100 0.139 0.000 1.066 134 T CB 0.149 69.073 68.868 0.093 0.000 0.959 134 T HN 0.547 nan 8.240 nan 0.000 0.488 135 N N 1.216 120.007 118.700 0.151 0.000 2.308 135 N HA 0.413 5.145 4.740 -0.013 0.000 0.283 135 N C -2.362 173.224 175.510 0.127 0.000 1.105 135 N CA -0.357 52.769 53.050 0.127 0.000 0.840 135 N CB 2.550 41.073 38.487 0.060 0.000 1.633 135 N HN 0.183 nan 8.380 nan 0.000 0.476 136 D N 2.389 122.849 120.400 0.101 0.000 2.470 136 D HA 0.405 5.037 4.640 -0.013 0.000 0.233 136 D C -1.342 174.926 176.300 -0.053 0.000 1.372 136 D CA -0.170 53.816 54.000 -0.024 0.000 0.994 136 D CB 0.753 41.759 40.800 0.344 0.000 1.377 136 D HN 0.413 nan 8.370 nan 0.000 0.586 137 I N 4.179 124.633 120.570 -0.193 0.000 2.466 137 I HA 0.461 4.623 4.170 -0.013 0.000 0.289 137 I C -0.183 175.841 176.117 -0.155 0.000 1.026 137 I CA -0.973 60.259 61.300 -0.115 0.000 1.078 137 I CB 2.405 40.350 38.000 -0.091 0.000 1.249 137 I HN 0.321 nan 8.210 nan 0.000 0.429 138 I N 5.814 126.312 120.570 -0.121 0.000 2.493 138 I HA 0.575 4.737 4.170 -0.013 0.000 0.298 138 I C -0.656 175.325 176.117 -0.227 0.000 0.998 138 I CA -0.606 60.575 61.300 -0.199 0.000 1.137 138 I CB 1.379 39.193 38.000 -0.309 0.000 1.310 138 I HN 0.586 nan 8.210 nan 0.000 0.445 139 R N 6.311 126.660 120.500 -0.252 0.000 2.532 139 R HA 0.448 4.780 4.340 -0.013 0.000 0.297 139 R C -2.165 173.989 176.300 -0.243 0.000 0.984 139 R CA -0.426 55.572 56.100 -0.170 0.000 0.884 139 R CB 0.726 30.993 30.300 -0.055 0.000 1.182 139 R HN 0.366 nan 8.270 nan 0.000 0.442 140 F N 4.784 124.802 119.950 0.114 0.000 2.396 140 F HA 0.473 4.993 4.527 -0.012 0.000 0.343 140 F C 0.491 176.368 175.800 0.128 0.000 1.104 140 F CA -0.355 57.742 58.000 0.163 0.000 1.161 140 F CB 0.939 40.034 39.000 0.158 0.000 1.146 140 F HN 0.266 nan 8.300 nan 0.000 0.522 141 I N 1.842 122.591 120.570 0.300 0.000 2.406 141 I HA 0.192 4.354 4.170 -0.013 0.000 0.290 141 I C -0.002 176.224 176.117 0.181 0.000 0.999 141 I CA -0.676 60.729 61.300 0.175 0.000 1.124 141 I CB 1.821 39.880 38.000 0.098 0.000 1.289 141 I HN 0.456 nan 8.210 nan 0.000 0.441 142 S N 4.300 120.081 115.700 0.135 0.000 2.549 142 S HA 0.124 4.586 4.470 -0.013 0.000 0.279 142 S C 0.071 174.717 174.600 0.077 0.000 1.321 142 S CA -0.227 58.038 58.200 0.109 0.000 1.054 142 S CB 0.403 63.652 63.200 0.082 0.000 0.899 142 S HN 0.619 nan 8.310 nan 0.000 0.497 143 N N 0.000 118.738 118.700 0.063 0.000 1.763 143 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 143 N CA 0.000 53.073 53.050 0.039 0.000 0.885 143 N CB 0.000 38.503 38.487 0.026 0.000 1.341 143 N HN 0.000 nan 8.380 nan 0.000 0.667