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 3l7t_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLKAVHHVAL IVSDYDKSYE FYVNQLGFEV IRENHRPKRH DYKLDLKCGD DATA SEQUENCE IELEIFGNKL TDSNYCAPPE RISWPREACG LRHLAFYVED VEASRQELIA DATA SEQUENCE LGIRVEEVRY DDYTGKKMAF FFDPDGLPLE LHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.006 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 3 L N 2.684 123.902 121.223 -0.009 0.000 2.312 3 L HA 0.281 4.627 4.340 0.010 0.000 0.287 3 L C 1.053 177.920 176.870 -0.005 0.000 1.091 3 L CA 0.420 55.255 54.840 -0.009 0.000 0.846 3 L CB 0.562 42.612 42.059 -0.014 0.000 1.219 3 L HN 0.332 nan 8.230 nan 0.000 0.439 4 K N 2.320 122.721 120.400 0.001 0.000 2.137 4 K HA 0.407 4.733 4.320 0.010 0.000 0.202 4 K C 0.470 177.072 176.600 0.004 0.000 1.052 4 K CA 0.798 57.087 56.287 0.004 0.000 0.961 4 K CB 0.291 32.797 32.500 0.010 0.000 0.741 4 K HN 0.573 nan 8.250 nan 0.000 0.452 5 A N 0.419 123.245 122.820 0.010 0.000 2.599 5 A HA 0.390 4.716 4.320 0.010 0.000 0.294 5 A C -1.083 176.513 177.584 0.021 0.000 1.055 5 A CA -0.856 51.189 52.037 0.012 0.000 0.683 5 A CB 1.059 20.072 19.000 0.020 0.000 1.278 5 A HN -0.103 nan 8.150 nan 0.000 0.412 6 V N 3.242 123.163 119.914 0.010 0.000 2.715 6 V HA 0.123 4.249 4.120 0.010 0.000 0.299 6 V C 1.523 177.647 176.094 0.050 0.000 1.054 6 V CA 0.412 62.719 62.300 0.011 0.000 1.077 6 V CB 1.023 32.840 31.823 -0.011 0.000 0.972 6 V HN 1.077 nan 8.190 nan 0.000 0.484 7 H N 4.374 123.417 119.070 -0.044 0.000 2.406 7 H HA 0.176 4.734 4.556 0.004 0.000 0.304 7 H C 0.395 175.781 175.328 0.098 0.000 1.042 7 H CA 1.122 57.184 56.048 0.023 0.000 1.360 7 H CB 0.731 30.514 29.762 0.035 0.000 1.448 7 H HN 0.876 nan 8.280 nan 0.000 0.553 8 H N -2.023 117.115 119.070 0.113 0.000 3.003 8 H HA 0.390 4.959 4.556 0.022 0.000 0.327 8 H C -1.865 173.501 175.328 0.064 0.000 1.353 8 H CA -0.750 55.325 56.048 0.045 0.000 1.142 8 H CB 1.018 30.827 29.762 0.079 0.000 1.864 8 H HN -0.049 nan 8.280 nan 0.000 0.529 9 V N 0.940 120.943 119.914 0.148 0.000 2.540 9 V HA 0.674 4.800 4.120 0.010 0.000 0.302 9 V C 0.228 176.439 176.094 0.194 0.000 1.035 9 V CA -0.334 62.025 62.300 0.098 0.000 0.873 9 V CB 1.073 32.919 31.823 0.039 0.000 0.992 9 V HN 1.037 nan 8.190 nan 0.000 0.428 10 A N 5.268 128.225 122.820 0.229 0.000 2.320 10 A HA 1.041 5.367 4.320 0.010 0.000 0.334 10 A C -0.875 176.829 177.584 0.199 0.000 1.147 10 A CA -0.525 51.689 52.037 0.294 0.000 0.820 10 A CB 1.437 20.728 19.000 0.485 0.000 1.218 10 A HN 1.224 nan 8.150 nan 0.000 0.482 11 L N -0.397 120.963 121.223 0.228 0.000 2.465 11 L HA 0.792 5.138 4.340 0.010 0.000 0.257 11 L C -1.247 175.762 176.870 0.231 0.000 0.988 11 L CA -0.745 54.193 54.840 0.163 0.000 0.827 11 L CB 1.413 43.519 42.059 0.077 0.000 1.397 11 L HN 0.423 nan 8.230 nan 0.000 0.410 12 I N 2.812 123.484 120.570 0.171 0.000 2.460 12 I HA 0.726 4.902 4.170 0.010 0.000 0.298 12 I C 0.053 176.273 176.117 0.172 0.000 0.989 12 I CA -0.651 60.760 61.300 0.186 0.000 1.173 12 I CB 1.820 39.891 38.000 0.119 0.000 1.338 12 I HN 0.735 nan 8.210 nan 0.000 0.456 13 V N 2.304 122.340 119.914 0.204 0.000 3.040 13 V HA 0.644 4.770 4.120 0.010 0.000 0.312 13 V C 0.553 176.776 176.094 0.215 0.000 1.115 13 V CA -0.261 62.156 62.300 0.194 0.000 0.998 13 V CB 1.725 33.669 31.823 0.201 0.000 1.042 13 V HN 0.834 nan 8.190 nan 0.000 0.433 14 S N 0.051 115.871 115.700 0.200 0.000 2.427 14 S HA 0.094 4.570 4.470 0.010 0.000 0.224 14 S C 0.621 175.410 174.600 0.314 0.000 1.047 14 S CA 0.966 59.316 58.200 0.251 0.000 0.953 14 S CB -0.125 63.197 63.200 0.203 0.000 0.824 14 S HN 0.936 nan 8.310 nan 0.000 0.502 15 D N 0.192 120.714 120.400 0.204 0.000 2.460 15 D HA 0.236 4.882 4.640 0.010 0.000 0.232 15 D C 0.166 176.557 176.300 0.152 0.000 1.079 15 D CA -0.801 53.283 54.000 0.140 0.000 0.864 15 D CB 0.759 41.597 40.800 0.065 0.000 1.048 15 D HN 0.238 nan 8.370 nan 0.000 0.523 16 Y N 3.932 124.277 120.300 0.074 0.000 2.165 16 Y HA -0.235 4.325 4.550 0.017 0.000 0.286 16 Y C 1.367 177.300 175.900 0.055 0.000 1.155 16 Y CA 1.794 59.933 58.100 0.065 0.000 1.164 16 Y CB 0.334 38.791 38.460 -0.005 0.000 0.978 16 Y HN 0.355 nan 8.280 nan 0.000 0.513 17 D N 0.174 120.596 120.400 0.037 0.000 2.084 17 D HA -0.175 4.471 4.640 0.010 0.000 0.194 17 D C 2.033 178.338 176.300 0.008 0.000 0.990 17 D CA 1.635 55.619 54.000 -0.026 0.000 0.826 17 D CB -0.270 40.520 40.800 -0.016 0.000 0.971 17 D HN 0.377 nan 8.370 nan 0.000 0.453 18 K N 0.486 120.904 120.400 0.030 0.000 2.097 18 K HA -0.034 4.292 4.320 0.010 0.000 0.206 18 K C 2.300 178.958 176.600 0.097 0.000 1.049 18 K CA 0.868 57.190 56.287 0.059 0.000 0.933 18 K CB 0.008 32.535 32.500 0.045 0.000 0.717 18 K HN -0.047 nan 8.250 nan 0.000 0.442 19 S N 0.219 115.971 115.700 0.085 0.000 2.387 19 S HA -0.122 4.354 4.470 0.010 0.000 0.226 19 S C 1.625 176.363 174.600 0.230 0.000 1.026 19 S CA 0.643 58.953 58.200 0.184 0.000 0.972 19 S CB -0.301 63.016 63.200 0.195 0.000 0.814 19 S HN 0.332 nan 8.310 nan 0.000 0.477 20 Y N 2.595 122.809 120.300 -0.144 0.000 2.114 20 Y HA -0.285 4.268 4.550 0.004 0.000 0.282 20 Y C 2.462 178.372 175.900 0.017 0.000 1.165 20 Y CA 2.240 60.247 58.100 -0.155 0.000 1.148 20 Y CB -0.308 37.944 38.460 -0.347 0.000 0.972 20 Y HN 0.262 nan 8.280 nan 0.000 0.504 21 E N -0.143 120.198 120.200 0.235 0.000 2.118 21 E HA -0.273 4.083 4.350 0.010 0.000 0.195 21 E C 1.967 178.624 176.600 0.095 0.000 0.992 21 E CA 1.760 58.257 56.400 0.161 0.000 0.804 21 E CB -0.876 28.905 29.700 0.134 0.000 0.741 21 E HN 0.544 nan 8.360 nan 0.000 0.458 22 F N -0.487 119.439 119.950 -0.039 0.000 2.060 22 F HA -0.155 4.376 4.527 0.008 0.000 0.295 22 F C 1.720 177.407 175.800 -0.188 0.000 1.120 22 F CA 1.711 59.630 58.000 -0.136 0.000 1.205 22 F CB -0.460 38.422 39.000 -0.197 0.000 0.986 22 F HN 0.056 nan 8.300 nan 0.000 0.470 23 Y N -0.417 119.982 120.300 0.165 0.000 2.220 23 Y HA -0.124 4.435 4.550 0.014 0.000 0.291 23 Y C 2.341 178.230 175.900 -0.019 0.000 1.129 23 Y CA 1.622 59.798 58.100 0.127 0.000 1.161 23 Y CB -0.798 37.776 38.460 0.189 0.000 0.997 23 Y HN -0.078 nan 8.280 nan 0.000 0.522 24 V N -0.216 119.652 119.914 -0.078 0.000 2.374 24 V HA -0.160 3.966 4.120 0.010 0.000 0.241 24 V C 1.718 177.712 176.094 -0.168 0.000 1.034 24 V CA 1.720 63.899 62.300 -0.202 0.000 1.037 24 V CB -0.422 31.046 31.823 -0.592 0.000 0.682 24 V HN 0.366 nan 8.190 nan 0.000 0.463 25 N N -0.246 118.369 118.700 -0.142 0.000 2.336 25 N HA -0.043 4.703 4.740 0.010 0.000 0.177 25 N C 1.900 177.318 175.510 -0.153 0.000 1.018 25 N CA 0.919 53.910 53.050 -0.098 0.000 0.878 25 N CB 0.012 38.489 38.487 -0.017 0.000 0.997 25 N HN 0.561 nan 8.380 nan 0.000 0.433 26 Q N 0.327 119.999 119.800 -0.213 0.000 2.107 26 Q HA 0.189 4.535 4.340 0.010 0.000 0.195 26 Q C 1.933 177.684 176.000 -0.415 0.000 0.964 26 Q CA 0.586 56.211 55.803 -0.296 0.000 0.833 26 Q CB 0.149 28.695 28.738 -0.320 0.000 0.910 26 Q HN 0.235 nan 8.270 nan 0.000 0.465 27 L N -0.318 120.583 121.223 -0.536 0.000 2.395 27 L HA 0.105 4.451 4.340 0.010 0.000 0.218 27 L C 1.099 177.565 176.870 -0.673 0.000 1.130 27 L CA 0.650 55.100 54.840 -0.650 0.000 0.826 27 L CB -0.241 41.398 42.059 -0.700 0.000 0.941 27 L HN 0.535 nan 8.230 nan 0.000 0.451 28 G N -0.120 108.410 108.800 -0.450 0.000 2.143 28 G HA2 -0.296 3.670 3.960 0.010 0.000 0.248 28 G HA3 -0.296 3.670 3.960 0.010 0.000 0.248 28 G C 0.075 174.786 174.900 -0.315 0.000 0.991 28 G CA -0.392 44.497 45.100 -0.351 0.000 0.689 28 G HN 0.137 nan 8.290 nan 0.000 0.522 29 F N 1.363 121.219 119.950 -0.156 0.000 2.529 29 F HA 0.355 4.890 4.527 0.013 0.000 0.365 29 F C 1.125 176.862 175.800 -0.105 0.000 1.102 29 F CA -0.282 57.646 58.000 -0.121 0.000 1.271 29 F CB 0.720 39.666 39.000 -0.089 0.000 1.120 29 F HN 0.236 nan 8.300 nan 0.000 0.579 30 E N 2.642 122.926 120.200 0.140 0.000 2.344 30 E HA 0.218 4.574 4.350 0.010 0.000 0.270 30 E C -1.071 175.557 176.600 0.047 0.000 1.021 30 E CA -0.473 55.963 56.400 0.061 0.000 0.887 30 E CB 0.871 30.598 29.700 0.045 0.000 0.997 30 E HN 0.377 nan 8.360 nan 0.000 0.429 31 V N 7.096 127.025 119.914 0.026 0.000 2.455 31 V HA -0.002 4.124 4.120 0.010 0.000 0.273 31 V C 1.314 177.424 176.094 0.027 0.000 1.045 31 V CA -0.310 62.005 62.300 0.025 0.000 0.976 31 V CB 0.815 32.672 31.823 0.058 0.000 0.993 31 V HN 0.740 nan 8.190 nan 0.000 0.475 32 I N 4.180 124.756 120.570 0.011 0.000 2.385 32 I HA 0.165 4.341 4.170 0.010 0.000 0.244 32 I C 1.075 177.203 176.117 0.017 0.000 1.089 32 I CA 1.208 62.512 61.300 0.007 0.000 1.410 32 I CB -0.259 37.733 38.000 -0.013 0.000 1.117 32 I HN 0.718 nan 8.210 nan 0.000 0.429 33 R N 0.918 121.427 120.500 0.015 0.000 2.764 33 R HA 0.686 5.032 4.340 0.010 0.000 0.270 33 R C -0.987 175.345 176.300 0.053 0.000 1.014 33 R CA -0.779 55.339 56.100 0.031 0.000 0.904 33 R CB 2.292 32.601 30.300 0.016 0.000 1.236 33 R HN -0.033 nan 8.270 nan 0.000 0.466 34 E N 1.456 121.702 120.200 0.077 0.000 2.274 34 E HA 0.321 4.677 4.350 0.010 0.000 0.269 34 E C -1.486 175.175 176.600 0.101 0.000 0.891 34 E CA -0.713 55.756 56.400 0.115 0.000 0.784 34 E CB 1.703 31.512 29.700 0.182 0.000 1.225 34 E HN 0.590 nan 8.360 nan 0.000 0.412 35 N N 2.614 121.370 118.700 0.093 0.000 2.295 35 N HA 0.159 4.904 4.740 0.010 0.000 0.293 35 N C -1.499 174.079 175.510 0.113 0.000 1.040 35 N CA -0.569 52.534 53.050 0.089 0.000 0.840 35 N CB 1.791 40.303 38.487 0.043 0.000 1.468 35 N HN 0.580 nan 8.380 nan 0.000 0.478 36 H N 1.762 120.818 119.070 -0.023 0.000 2.742 36 H HA 0.221 4.778 4.556 0.001 0.000 0.302 36 H C -0.165 175.033 175.328 -0.216 0.000 1.069 36 H CA -0.368 55.526 56.048 -0.256 0.000 1.446 36 H CB 0.706 30.327 29.762 -0.236 0.000 1.462 36 H HN 0.253 nan 8.280 nan 0.000 0.499 37 R N 7.113 127.648 120.500 0.058 0.000 2.471 37 R HA 0.127 4.473 4.340 0.010 0.000 0.292 37 R C -2.043 174.208 176.300 -0.083 0.000 1.192 37 R CA -1.771 54.316 56.100 -0.022 0.000 1.257 37 R CB 0.935 31.249 30.300 0.025 0.000 1.130 37 R HN 0.639 nan 8.270 nan 0.000 0.558 38 P HA -0.156 nan 4.420 nan 0.000 0.217 38 P C 0.179 177.402 177.300 -0.128 0.000 1.150 38 P CA 1.165 64.002 63.100 -0.438 0.000 0.832 38 P CB 0.305 31.708 31.700 -0.495 0.000 0.787 39 K N -0.030 120.319 120.400 -0.084 0.000 2.827 39 K HA 0.168 4.494 4.320 0.010 0.000 0.222 39 K C 1.078 177.684 176.600 0.009 0.000 1.114 39 K CA -0.087 56.184 56.287 -0.026 0.000 1.206 39 K CB 0.515 32.996 32.500 -0.032 0.000 1.035 39 K HN 0.027 nan 8.250 nan 0.000 0.464 40 R N -0.486 120.035 120.500 0.035 0.000 2.521 40 R HA -0.011 4.335 4.340 0.010 0.000 0.289 40 R C -0.114 176.287 176.300 0.168 0.000 0.936 40 R CA 0.013 56.157 56.100 0.074 0.000 1.089 40 R CB -0.323 30.011 30.300 0.056 0.000 1.348 40 R HN 0.583 nan 8.270 nan 0.000 0.536 41 H N 0.301 119.379 119.070 0.013 0.000 2.626 41 H HA -0.189 4.374 4.556 0.011 0.000 0.317 41 H C -1.461 173.886 175.328 0.031 0.000 1.140 41 H CA 0.939 57.009 56.048 0.037 0.000 1.134 41 H CB -1.231 28.551 29.762 0.034 0.000 1.486 41 H HN -0.016 nan 8.280 nan 0.000 0.417 42 D N 0.149 120.446 120.400 -0.171 0.000 2.756 42 D HA 0.336 4.982 4.640 0.010 0.000 0.226 42 D C -0.979 175.103 176.300 -0.363 0.000 1.186 42 D CA -0.544 53.353 54.000 -0.171 0.000 0.845 42 D CB 0.869 41.692 40.800 0.038 0.000 1.610 42 D HN 0.261 nan 8.370 nan 0.000 0.465 43 Y N 0.642 120.812 120.300 -0.217 0.000 2.409 43 Y HA 0.395 4.953 4.550 0.013 0.000 0.339 43 Y C 0.527 176.330 175.900 -0.162 0.000 1.033 43 Y CA -0.729 57.174 58.100 -0.329 0.000 1.094 43 Y CB 1.842 39.737 38.460 -0.942 0.000 1.210 43 Y HN -0.021 nan 8.280 nan 0.000 0.456 44 K N 3.524 123.912 120.400 -0.020 0.000 2.339 44 K HA 0.523 4.849 4.320 0.010 0.000 0.264 44 K C -1.917 174.626 176.600 -0.094 0.000 0.986 44 K CA -0.808 55.337 56.287 -0.237 0.000 0.866 44 K CB 0.869 33.209 32.500 -0.266 0.000 1.103 44 K HN 0.625 nan 8.250 nan 0.000 0.441 45 L N 4.619 125.796 121.223 -0.077 0.000 2.298 45 L HA 0.422 4.768 4.340 0.010 0.000 0.284 45 L C -1.466 175.343 176.870 -0.102 0.000 1.013 45 L CA -0.145 54.721 54.840 0.044 0.000 0.824 45 L CB 1.376 43.569 42.059 0.224 0.000 1.221 45 L HN 0.554 nan 8.230 nan 0.000 0.418 46 D N 6.732 127.086 120.400 -0.078 0.000 2.349 46 D HA 0.428 5.074 4.640 0.010 0.000 0.232 46 D C -0.565 175.683 176.300 -0.086 0.000 1.071 46 D CA 0.070 54.002 54.000 -0.112 0.000 0.832 46 D CB 1.791 42.531 40.800 -0.100 0.000 1.086 46 D HN 0.440 nan 8.370 nan 0.000 0.504 47 L N 1.277 122.423 121.223 -0.128 0.000 2.334 47 L HA 0.432 4.778 4.340 0.010 0.000 0.273 47 L C 0.465 177.263 176.870 -0.120 0.000 1.013 47 L CA -0.994 53.771 54.840 -0.124 0.000 0.816 47 L CB 2.019 43.943 42.059 -0.225 0.000 1.278 47 L HN 0.041 nan 8.230 nan 0.000 0.431 48 K N 1.474 121.849 120.400 -0.041 0.000 2.201 48 K HA 0.383 4.708 4.320 0.010 0.000 0.278 48 K C -1.286 175.334 176.600 0.033 0.000 1.027 48 K CA -0.363 55.918 56.287 -0.010 0.000 0.909 48 K CB 1.242 33.757 32.500 0.025 0.000 1.062 48 K HN 0.626 nan 8.250 nan 0.000 0.465 49 C N 5.408 124.718 119.300 0.015 0.000 2.547 49 C HA 0.616 5.082 4.460 0.010 0.000 0.327 49 C C 0.910 175.973 174.990 0.121 0.000 1.076 49 C CA 0.599 59.686 59.018 0.116 0.000 1.390 49 C CB -0.894 26.888 27.740 0.071 0.000 1.918 49 C HN 1.172 nan 8.230 nan 0.000 0.438 50 G N 5.744 114.623 108.800 0.130 0.000 2.660 50 G HA2 -0.268 3.698 3.960 0.010 0.000 0.321 50 G HA3 -0.268 3.698 3.960 0.010 0.000 0.321 50 G C 0.428 175.359 174.900 0.052 0.000 1.246 50 G CA 1.010 46.166 45.100 0.094 0.000 1.000 50 G HN 0.695 nan 8.290 nan 0.000 0.550 51 D N 1.226 121.647 120.400 0.036 0.000 2.388 51 D HA 0.306 4.952 4.640 0.010 0.000 0.221 51 D C 1.111 177.399 176.300 -0.020 0.000 1.133 51 D CA 0.763 54.768 54.000 0.007 0.000 0.831 51 D CB 0.032 40.837 40.800 0.008 0.000 0.962 51 D HN 0.722 nan 8.370 nan 0.000 0.502 52 I N -2.969 117.594 120.570 -0.012 0.000 3.067 52 I HA 0.499 4.675 4.170 0.010 0.000 0.312 52 I C -0.588 175.498 176.117 -0.052 0.000 1.073 52 I CA -0.906 60.367 61.300 -0.045 0.000 1.016 52 I CB 2.456 40.451 38.000 -0.009 0.000 1.227 52 I HN -0.377 nan 8.210 nan 0.000 0.456 53 E N 2.865 123.028 120.200 -0.061 0.000 2.202 53 E HA 0.543 4.899 4.350 0.010 0.000 0.272 53 E C -1.394 175.191 176.600 -0.025 0.000 0.951 53 E CA -0.864 55.500 56.400 -0.061 0.000 0.813 53 E CB 2.597 32.244 29.700 -0.088 0.000 1.151 53 E HN 0.469 nan 8.360 nan 0.000 0.398 54 L N 2.420 123.575 121.223 -0.112 0.000 2.272 54 L HA 0.334 4.680 4.340 0.010 0.000 0.289 54 L C -0.047 176.734 176.870 -0.148 0.000 1.032 54 L CA -0.412 54.351 54.840 -0.128 0.000 0.810 54 L CB 0.866 42.757 42.059 -0.281 0.000 1.205 54 L HN 0.383 nan 8.230 nan 0.000 0.422 55 E N 5.091 125.240 120.200 -0.084 0.000 2.113 55 E HA 0.463 4.819 4.350 0.010 0.000 0.273 55 E C -0.810 175.674 176.600 -0.193 0.000 0.924 55 E CA -0.380 55.901 56.400 -0.199 0.000 0.764 55 E CB 2.165 31.750 29.700 -0.193 0.000 1.104 55 E HN 0.470 nan 8.360 nan 0.000 0.406 56 I N 3.834 124.241 120.570 -0.271 0.000 2.321 56 I HA 0.306 4.482 4.170 0.010 0.000 0.291 56 I C -0.594 175.455 176.117 -0.113 0.000 0.998 56 I CA -0.596 60.619 61.300 -0.142 0.000 1.227 56 I CB 0.508 38.399 38.000 -0.181 0.000 1.368 56 I HN 0.361 nan 8.210 nan 0.000 0.466 57 F N 3.892 123.913 119.950 0.117 0.000 2.458 57 F HA 0.772 5.300 4.527 0.002 0.000 0.336 57 F C 0.706 176.626 175.800 0.199 0.000 1.114 57 F CA -0.393 57.695 58.000 0.147 0.000 0.987 57 F CB 2.154 41.204 39.000 0.085 0.000 1.130 57 F HN 0.481 nan 8.300 nan 0.000 0.458 58 G N 1.918 110.966 108.800 0.414 0.000 2.523 58 G HA2 0.353 4.319 3.960 0.010 0.000 0.291 58 G HA3 0.353 4.319 3.960 0.010 0.000 0.291 58 G C -2.371 172.693 174.900 0.273 0.000 1.450 58 G CA -0.778 44.552 45.100 0.383 0.000 0.790 58 G HN 0.442 nan 8.290 nan 0.000 0.496 59 N N -0.420 118.439 118.700 0.266 0.000 2.335 59 N HA 0.488 5.234 4.740 0.010 0.000 0.304 59 N C -0.547 175.155 175.510 0.320 0.000 1.135 59 N CA -0.618 52.582 53.050 0.250 0.000 0.817 59 N CB 1.856 40.383 38.487 0.067 0.000 1.294 59 N HN 0.441 nan 8.380 nan 0.000 0.497 60 K N 1.823 122.349 120.400 0.211 0.000 2.218 60 K HA 0.219 4.545 4.320 0.010 0.000 0.276 60 K C 0.795 177.318 176.600 -0.128 0.000 1.022 60 K CA -0.584 55.727 56.287 0.040 0.000 0.946 60 K CB 1.122 33.609 32.500 -0.022 0.000 1.000 60 K HN 0.329 nan 8.250 nan 0.000 0.468 61 L N 2.230 123.235 121.223 -0.363 0.000 2.265 61 L HA -0.163 4.183 4.340 0.010 0.000 0.215 61 L C 2.267 178.967 176.870 -0.282 0.000 1.117 61 L CA 1.805 56.234 54.840 -0.686 0.000 0.782 61 L CB -0.877 40.915 42.059 -0.446 0.000 0.914 61 L HN 0.868 nan 8.230 nan 0.000 0.441 62 T N -4.894 109.595 114.554 -0.108 0.000 3.081 62 T HA -0.019 4.337 4.350 0.010 0.000 0.255 62 T C 0.779 175.516 174.700 0.062 0.000 1.113 62 T CA -0.239 61.852 62.100 -0.015 0.000 1.082 62 T CB -0.456 68.407 68.868 -0.009 0.000 0.939 62 T HN 0.206 nan 8.240 nan 0.000 0.506 63 D N 2.082 122.551 120.400 0.115 0.000 2.472 63 D HA 0.110 4.756 4.640 0.010 0.000 0.237 63 D C 1.531 177.951 176.300 0.200 0.000 1.141 63 D CA 0.657 54.772 54.000 0.192 0.000 0.875 63 D CB 1.084 42.051 40.800 0.278 0.000 1.192 63 D HN 0.260 nan 8.370 nan 0.000 0.450 64 S N 2.568 118.365 115.700 0.161 0.000 2.419 64 S HA -0.193 4.283 4.470 0.010 0.000 0.233 64 S C 0.852 175.537 174.600 0.141 0.000 1.016 64 S CA 0.751 59.029 58.200 0.129 0.000 0.974 64 S CB -0.199 63.056 63.200 0.092 0.000 0.786 64 S HN 0.555 nan 8.310 nan 0.000 0.492 65 N N 0.609 119.416 118.700 0.178 0.000 2.451 65 N HA 0.259 5.005 4.740 0.010 0.000 0.264 65 N C -0.878 174.737 175.510 0.176 0.000 1.167 65 N CA -0.380 52.744 53.050 0.124 0.000 0.898 65 N CB -0.052 38.481 38.487 0.076 0.000 1.176 65 N HN 0.494 nan 8.380 nan 0.000 0.507 66 Y N 0.712 121.109 120.300 0.163 0.000 2.465 66 Y HA 0.251 4.805 4.550 0.007 0.000 0.331 66 Y C -0.417 175.559 175.900 0.126 0.000 1.102 66 Y CA -0.912 57.333 58.100 0.243 0.000 1.358 66 Y CB 0.379 38.947 38.460 0.181 0.000 1.213 66 Y HN 0.127 nan 8.280 nan 0.000 0.525 67 C N 6.499 125.430 119.300 -0.616 0.000 2.442 67 C HA 0.683 5.149 4.460 0.010 0.000 0.335 67 C C 0.086 174.663 174.990 -0.688 0.000 1.134 67 C CA -1.297 57.395 59.018 -0.544 0.000 1.344 67 C CB -0.215 27.318 27.740 -0.345 0.000 1.956 67 C HN 1.058 nan 8.230 nan 0.000 0.438 68 A N 5.829 128.293 122.820 -0.594 0.000 2.520 68 A HA 0.504 4.830 4.320 0.010 0.000 0.245 68 A C -1.595 175.946 177.584 -0.071 0.000 1.072 68 A CA -0.245 51.664 52.037 -0.215 0.000 0.761 68 A CB -0.241 18.812 19.000 0.088 0.000 1.004 68 A HN 0.732 nan 8.150 nan 0.000 0.499 69 P HA 0.325 nan 4.420 nan 0.000 0.272 69 P C -2.526 174.794 177.300 0.033 0.000 1.230 69 P CA -1.038 62.078 63.100 0.027 0.000 0.788 69 P CB -0.639 31.099 31.700 0.063 0.000 0.949 70 P HA 0.125 nan 4.420 nan 0.000 0.268 70 P C -0.073 177.252 177.300 0.042 0.000 1.208 70 P CA 0.110 63.227 63.100 0.028 0.000 0.777 70 P CB 0.341 32.053 31.700 0.020 0.000 0.875 71 E N 0.866 121.091 120.200 0.043 0.000 2.404 71 E HA 0.037 4.393 4.350 0.010 0.000 0.261 71 E C 0.468 177.096 176.600 0.047 0.000 1.074 71 E CA -0.348 56.081 56.400 0.048 0.000 0.917 71 E CB 0.529 30.255 29.700 0.042 0.000 0.965 71 E HN 0.307 nan 8.360 nan 0.000 0.433 72 R N 2.351 122.883 120.500 0.054 0.000 2.623 72 R HA 0.004 4.350 4.340 0.010 0.000 0.271 72 R C -0.263 176.070 176.300 0.055 0.000 1.043 72 R CA -0.399 55.735 56.100 0.057 0.000 1.083 72 R CB 0.348 30.691 30.300 0.070 0.000 0.974 72 R HN 0.368 nan 8.270 nan 0.000 0.436 73 I N 3.925 124.526 120.570 0.052 0.000 2.396 73 I HA 0.036 4.212 4.170 0.010 0.000 0.289 73 I C 0.558 176.718 176.117 0.073 0.000 1.056 73 I CA 0.482 61.814 61.300 0.054 0.000 1.365 73 I CB 1.185 39.205 38.000 0.034 0.000 1.407 73 I HN 0.743 nan 8.210 nan 0.000 0.509 74 S N 5.158 120.920 115.700 0.104 0.000 2.619 74 S HA 0.166 4.642 4.470 0.010 0.000 0.238 74 S C -0.033 174.729 174.600 0.269 0.000 1.068 74 S CA -0.169 58.119 58.200 0.148 0.000 0.926 74 S CB 1.064 64.330 63.200 0.110 0.000 0.864 74 S HN 0.716 nan 8.310 nan 0.000 0.493 75 W N 3.166 124.455 121.300 -0.018 0.000 3.138 75 W HA 0.342 5.007 4.660 0.009 0.000 0.331 75 W C -2.439 174.072 176.519 -0.012 0.000 1.166 75 W CA -1.356 55.978 57.345 -0.019 0.000 1.212 75 W CB 1.655 31.098 29.460 -0.028 0.000 1.399 75 W HN -0.017 nan 8.180 nan 0.000 0.514 76 P HA 0.069 nan 4.420 nan 0.000 0.225 76 P C -0.183 176.656 177.300 -0.767 0.000 1.156 76 P CA 0.905 63.221 63.100 -1.307 0.000 0.787 76 P CB 0.858 32.004 31.700 -0.923 0.000 0.802 77 R N 0.154 120.455 120.500 -0.331 0.000 2.628 77 R HA 0.350 4.696 4.340 0.010 0.000 0.288 77 R C -0.354 175.911 176.300 -0.058 0.000 0.980 77 R CA -0.668 55.328 56.100 -0.173 0.000 0.891 77 R CB 2.018 32.224 30.300 -0.155 0.000 1.188 77 R HN 0.030 nan 8.270 nan 0.000 0.450 78 E N 1.191 121.387 120.200 -0.007 0.000 2.404 78 E HA 0.219 4.574 4.350 0.010 0.000 0.261 78 E C -0.078 176.523 176.600 0.002 0.000 1.074 78 E CA -0.252 56.161 56.400 0.021 0.000 0.917 78 E CB 0.740 30.469 29.700 0.048 0.000 0.965 78 E HN 0.561 nan 8.360 nan 0.000 0.433 79 A N 1.647 124.472 122.820 0.008 0.000 2.346 79 A HA 0.121 4.447 4.320 0.010 0.000 0.252 79 A C 0.015 177.597 177.584 -0.002 0.000 1.089 79 A CA -0.682 51.355 52.037 -0.001 0.000 0.797 79 A CB 0.358 19.360 19.000 0.004 0.000 1.047 79 A HN 0.783 nan 8.150 nan 0.000 0.494 80 C N 0.211 119.506 119.300 -0.008 0.000 2.692 80 C HA 0.525 4.991 4.460 0.010 0.000 0.409 80 C C 1.320 176.305 174.990 -0.009 0.000 1.284 80 C CA 1.133 60.144 59.018 -0.011 0.000 1.909 80 C CB -1.058 26.674 27.740 -0.013 0.000 2.713 80 C HN 1.903 nan 8.230 nan 0.000 0.649 81 G N 1.698 110.490 108.800 -0.014 0.000 2.483 81 G HA2 -0.055 3.911 3.960 0.010 0.000 0.521 81 G HA3 -0.055 3.911 3.960 0.010 0.000 0.521 81 G C -0.977 173.912 174.900 -0.019 0.000 1.278 81 G CA -0.947 44.144 45.100 -0.015 0.000 0.965 81 G HN 0.791 nan 8.290 nan 0.000 0.504 82 L N 0.859 122.072 121.223 -0.017 0.000 2.455 82 L HA 0.374 4.720 4.340 0.010 0.000 0.272 82 L C 1.948 178.808 176.870 -0.017 0.000 1.174 82 L CA 0.130 54.954 54.840 -0.028 0.000 0.869 82 L CB 0.939 42.989 42.059 -0.016 0.000 1.130 82 L HN 0.790 nan 8.230 nan 0.000 0.474 83 R N 2.396 122.862 120.500 -0.057 0.000 2.098 83 R HA 0.182 4.528 4.340 0.010 0.000 0.203 83 R C 0.080 176.406 176.300 0.043 0.000 1.166 83 R CA 0.101 56.183 56.100 -0.030 0.000 1.090 83 R CB 0.532 30.776 30.300 -0.093 0.000 0.992 83 R HN 0.861 nan 8.270 nan 0.000 0.477 84 H N -1.262 117.837 119.070 0.048 0.000 2.981 84 H HA 0.388 4.950 4.556 0.010 0.000 0.327 84 H C -1.996 173.320 175.328 -0.019 0.000 1.342 84 H CA -0.987 55.090 56.048 0.047 0.000 1.123 84 H CB 1.242 31.088 29.762 0.140 0.000 1.851 84 H HN 0.097 nan 8.280 nan 0.000 0.531 85 L N 1.603 122.908 121.223 0.136 0.000 2.385 85 L HA 0.755 5.101 4.340 0.010 0.000 0.273 85 L C -1.071 175.616 176.870 -0.305 0.000 0.990 85 L CA -0.307 54.458 54.840 -0.125 0.000 0.821 85 L CB 1.530 43.459 42.059 -0.216 0.000 1.279 85 L HN 0.923 nan 8.230 nan 0.000 0.412 86 A N 4.087 126.711 122.820 -0.326 0.000 2.342 86 A HA 0.825 5.151 4.320 0.010 0.000 0.323 86 A C -1.435 175.936 177.584 -0.355 0.000 1.125 86 A CA -0.351 51.505 52.037 -0.302 0.000 0.785 86 A CB 0.602 19.535 19.000 -0.112 0.000 1.221 86 A HN 0.508 nan 8.150 nan 0.000 0.463 87 F N 0.520 120.564 119.950 0.157 0.000 2.458 87 F HA 0.445 4.977 4.527 0.008 0.000 0.330 87 F C -0.168 175.763 175.800 0.218 0.000 1.082 87 F CA -0.568 57.554 58.000 0.203 0.000 0.995 87 F CB 1.339 40.487 39.000 0.246 0.000 1.170 87 F HN 0.594 nan 8.300 nan 0.000 0.478 88 Y N 3.672 124.137 120.300 0.275 0.000 2.336 88 Y HA 0.554 5.110 4.550 0.009 0.000 0.335 88 Y C -0.517 175.472 175.900 0.149 0.000 1.046 88 Y CA -1.068 57.137 58.100 0.176 0.000 1.198 88 Y CB 0.534 39.067 38.460 0.122 0.000 1.182 88 Y HN 0.414 nan 8.280 nan 0.000 0.502 89 V N 2.448 122.152 119.914 -0.350 0.000 3.102 89 V HA 0.521 4.647 4.120 0.010 0.000 0.312 89 V C 0.392 176.174 176.094 -0.520 0.000 1.135 89 V CA -0.838 61.245 62.300 -0.361 0.000 1.022 89 V CB 2.174 33.901 31.823 -0.160 0.000 1.056 89 V HN 0.788 nan 8.190 nan 0.000 0.436 90 E N 0.158 120.152 120.200 -0.342 0.000 2.158 90 E HA 0.020 4.376 4.350 0.010 0.000 0.191 90 E C -0.144 176.358 176.600 -0.162 0.000 0.982 90 E CA 1.214 57.465 56.400 -0.247 0.000 0.823 90 E CB 0.332 29.939 29.700 -0.155 0.000 0.766 90 E HN 0.812 nan 8.360 nan 0.000 0.468 91 D N -0.162 120.150 120.400 -0.148 0.000 2.330 91 D HA 0.066 4.712 4.640 0.010 0.000 0.249 91 D C 0.674 176.904 176.300 -0.117 0.000 1.306 91 D CA -0.170 53.764 54.000 -0.111 0.000 0.956 91 D CB 1.442 42.185 40.800 -0.094 0.000 1.261 91 D HN -0.206 nan 8.370 nan 0.000 0.544 92 V N 3.149 122.993 119.914 -0.117 0.000 2.287 92 V HA -0.250 3.876 4.120 0.010 0.000 0.248 92 V C 2.376 178.401 176.094 -0.115 0.000 1.053 92 V CA 2.286 64.514 62.300 -0.121 0.000 1.027 92 V CB -0.277 31.461 31.823 -0.142 0.000 0.646 92 V HN 0.555 nan 8.190 nan 0.000 0.447 93 E N 0.741 120.881 120.200 -0.100 0.000 2.058 93 E HA -0.227 4.129 4.350 0.010 0.000 0.194 93 E C 2.085 178.632 176.600 -0.089 0.000 0.997 93 E CA 1.984 58.333 56.400 -0.086 0.000 0.801 93 E CB -0.499 29.163 29.700 -0.064 0.000 0.746 93 E HN 0.523 nan 8.360 nan 0.000 0.450 94 A N -0.152 122.613 122.820 -0.092 0.000 1.898 94 A HA -0.109 4.217 4.320 0.010 0.000 0.216 94 A C 2.441 179.951 177.584 -0.123 0.000 1.181 94 A CA 1.718 53.697 52.037 -0.097 0.000 0.620 94 A CB -0.661 18.285 19.000 -0.089 0.000 0.819 94 A HN 0.302 nan 8.150 nan 0.000 0.442 95 S N -0.859 114.756 115.700 -0.141 0.000 2.368 95 S HA -0.144 4.332 4.470 0.010 0.000 0.224 95 S C 2.059 176.533 174.600 -0.210 0.000 1.029 95 S CA 1.270 59.361 58.200 -0.182 0.000 0.988 95 S CB -0.323 62.768 63.200 -0.182 0.000 0.838 95 S HN 0.645 nan 8.310 nan 0.000 0.462 96 R N 1.143 121.538 120.500 -0.174 0.000 2.096 96 R HA -0.143 4.203 4.340 0.010 0.000 0.240 96 R C 2.344 178.559 176.300 -0.143 0.000 1.139 96 R CA 1.525 57.528 56.100 -0.162 0.000 0.952 96 R CB -0.198 30.034 30.300 -0.112 0.000 0.854 96 R HN 0.346 nan 8.270 nan 0.000 0.436 97 Q N 0.409 120.139 119.800 -0.118 0.000 2.084 97 Q HA -0.184 4.162 4.340 0.010 0.000 0.202 97 Q C 1.948 177.878 176.000 -0.118 0.000 0.978 97 Q CA 1.697 57.440 55.803 -0.100 0.000 0.844 97 Q CB -0.168 28.521 28.738 -0.081 0.000 0.898 97 Q HN 0.578 nan 8.270 nan 0.000 0.426 98 E N 0.699 120.813 120.200 -0.143 0.000 2.058 98 E HA -0.160 4.196 4.350 0.010 0.000 0.194 98 E C 2.286 178.774 176.600 -0.186 0.000 0.997 98 E CA 0.795 57.099 56.400 -0.160 0.000 0.801 98 E CB -0.204 29.386 29.700 -0.182 0.000 0.746 98 E HN 0.273 nan 8.360 nan 0.000 0.450 99 L N 0.648 121.729 121.223 -0.236 0.000 1.994 99 L HA -0.214 4.132 4.340 0.010 0.000 0.208 99 L C 2.591 179.362 176.870 -0.165 0.000 1.071 99 L CA 1.040 55.718 54.840 -0.270 0.000 0.745 99 L CB -0.371 41.447 42.059 -0.402 0.000 0.892 99 L HN 0.149 nan 8.230 nan 0.000 0.431 100 I N -0.141 120.354 120.570 -0.126 0.000 2.208 100 I HA -0.331 3.845 4.170 0.010 0.000 0.245 100 I C 2.742 178.820 176.117 -0.065 0.000 1.097 100 I CA 1.286 62.542 61.300 -0.073 0.000 1.363 100 I CB -0.373 37.593 38.000 -0.057 0.000 1.051 100 I HN 0.231 nan 8.210 nan 0.000 0.413 101 A N 0.458 123.230 122.820 -0.080 0.000 1.978 101 A HA -0.155 4.171 4.320 0.010 0.000 0.220 101 A C 2.146 179.688 177.584 -0.070 0.000 1.170 101 A CA 1.376 53.371 52.037 -0.070 0.000 0.636 101 A CB -0.806 18.147 19.000 -0.078 0.000 0.810 101 A HN 0.464 nan 8.150 nan 0.000 0.448 102 L N -1.318 119.851 121.223 -0.090 0.000 2.599 102 L HA 0.166 4.512 4.340 0.010 0.000 0.230 102 L C 1.671 178.512 176.870 -0.048 0.000 1.141 102 L CA 0.504 55.293 54.840 -0.084 0.000 0.877 102 L CB -0.359 41.621 42.059 -0.131 0.000 1.009 102 L HN 0.592 nan 8.230 nan 0.000 0.447 103 G N 0.695 109.474 108.800 -0.035 0.000 2.157 103 G HA2 -0.272 3.694 3.960 0.010 0.000 0.248 103 G HA3 -0.272 3.694 3.960 0.010 0.000 0.248 103 G C 0.176 175.091 174.900 0.025 0.000 0.979 103 G CA -0.295 44.803 45.100 -0.004 0.000 0.650 103 G HN 0.281 nan 8.290 nan 0.000 0.529 104 I N 2.275 122.853 120.570 0.014 0.000 2.365 104 I HA 0.335 4.511 4.170 0.010 0.000 0.291 104 I C 1.222 177.382 176.117 0.072 0.000 1.004 104 I CA -0.938 60.407 61.300 0.076 0.000 1.311 104 I CB 0.831 38.863 38.000 0.053 0.000 1.401 104 I HN 0.227 nan 8.210 nan 0.000 0.491 105 R N 6.094 126.677 120.500 0.139 0.000 2.340 105 R HA 0.582 4.928 4.340 0.010 0.000 0.300 105 R C -1.332 175.086 176.300 0.196 0.000 1.069 105 R CA -0.515 55.666 56.100 0.135 0.000 0.984 105 R CB 0.787 31.167 30.300 0.133 0.000 1.003 105 R HN 0.309 nan 8.270 nan 0.000 0.459 106 V N 2.730 122.722 119.914 0.131 0.000 2.588 106 V HA 0.221 4.347 4.120 0.010 0.000 0.304 106 V C 0.226 176.404 176.094 0.139 0.000 1.042 106 V CA -1.014 61.377 62.300 0.152 0.000 0.877 106 V CB 1.791 33.632 31.823 0.030 0.000 0.996 106 V HN 0.779 nan 8.190 nan 0.000 0.425 107 E N 2.376 122.693 120.200 0.194 0.000 2.410 107 E HA 0.190 4.546 4.350 0.010 0.000 0.255 107 E C 0.062 176.715 176.600 0.090 0.000 1.194 107 E CA -0.411 56.084 56.400 0.158 0.000 0.955 107 E CB 0.772 30.605 29.700 0.222 0.000 0.988 107 E HN 0.869 nan 8.360 nan 0.000 0.461 108 E N -0.166 120.072 120.200 0.064 0.000 2.404 108 E HA 0.107 4.463 4.350 0.010 0.000 0.261 108 E C -0.508 176.082 176.600 -0.017 0.000 1.074 108 E CA -0.572 55.840 56.400 0.020 0.000 0.917 108 E CB 0.487 30.201 29.700 0.022 0.000 0.965 108 E HN 0.053 nan 8.360 nan 0.000 0.433 109 V N 2.924 122.794 119.914 -0.073 0.000 2.540 109 V HA 0.006 4.132 4.120 0.010 0.000 0.297 109 V C 0.682 176.614 176.094 -0.270 0.000 1.024 109 V CA 0.615 62.803 62.300 -0.185 0.000 1.105 109 V CB -0.379 31.315 31.823 -0.215 0.000 0.938 109 V HN 0.627 nan 8.190 nan 0.000 0.482 110 R N 3.006 123.292 120.500 -0.357 0.000 2.930 110 R HA 0.613 4.959 4.340 0.010 0.000 0.257 110 R C -1.666 174.229 176.300 -0.675 0.000 1.107 110 R CA -0.906 54.983 56.100 -0.351 0.000 0.999 110 R CB 1.823 32.077 30.300 -0.077 0.000 1.209 110 R HN 0.559 nan 8.270 nan 0.000 0.486 111 Y N -0.133 120.139 120.300 -0.046 0.000 2.352 111 Y HA 0.115 4.671 4.550 0.010 0.000 0.339 111 Y C 0.303 176.157 175.900 -0.077 0.000 0.992 111 Y CA -0.735 57.321 58.100 -0.075 0.000 1.100 111 Y CB 1.079 39.504 38.460 -0.059 0.000 1.192 111 Y HN 0.452 nan 8.280 nan 0.000 0.458 112 D N 2.800 123.201 120.400 0.001 0.000 2.583 112 D HA -0.139 4.507 4.640 0.010 0.000 0.232 112 D C 0.433 176.715 176.300 -0.029 0.000 1.128 112 D CA 0.643 54.664 54.000 0.035 0.000 0.859 112 D CB 0.848 41.718 40.800 0.118 0.000 1.169 112 D HN 0.692 nan 8.370 nan 0.000 0.481 113 D N 2.944 123.246 120.400 -0.164 0.000 2.221 113 D HA -0.197 4.449 4.640 0.010 0.000 0.204 113 D C 0.846 176.648 176.300 -0.830 0.000 0.982 113 D CA 1.320 55.000 54.000 -0.533 0.000 0.857 113 D CB 0.079 40.416 40.800 -0.773 0.000 0.934 113 D HN 0.589 nan 8.370 nan 0.000 0.475 114 Y N -1.190 119.170 120.300 0.100 0.000 2.430 114 Y HA 0.108 4.664 4.550 0.010 0.000 0.254 114 Y C 2.110 178.057 175.900 0.079 0.000 1.088 114 Y CA 0.399 58.547 58.100 0.079 0.000 1.267 114 Y CB 0.250 38.752 38.460 0.070 0.000 1.204 114 Y HN -0.031 nan 8.280 nan 0.000 0.515 115 T N -5.389 109.259 114.554 0.157 0.000 2.959 115 T HA 0.408 4.764 4.350 0.010 0.000 0.254 115 T C 1.881 176.641 174.700 0.101 0.000 1.003 115 T CA 0.583 62.768 62.100 0.142 0.000 0.950 115 T CB 0.259 69.233 68.868 0.176 0.000 1.090 115 T HN 0.320 nan 8.240 nan 0.000 0.503 116 G N 2.065 110.914 108.800 0.082 0.000 2.184 116 G HA2 -0.251 3.715 3.960 0.010 0.000 0.264 116 G HA3 -0.251 3.715 3.960 0.010 0.000 0.264 116 G C 0.132 175.123 174.900 0.152 0.000 0.975 116 G CA 0.184 45.340 45.100 0.092 0.000 0.642 116 G HN 0.611 nan 8.290 nan 0.000 0.536 117 K N 1.031 121.486 120.400 0.092 0.000 2.355 117 K HA 0.264 4.590 4.320 0.010 0.000 0.270 117 K C 0.882 177.417 176.600 -0.109 0.000 1.003 117 K CA 0.011 56.312 56.287 0.023 0.000 0.957 117 K CB 0.601 33.114 32.500 0.021 0.000 0.939 117 K HN 0.407 nan 8.250 nan 0.000 0.482 118 K N 2.347 122.673 120.400 -0.124 0.000 2.355 118 K HA 0.164 4.490 4.320 0.010 0.000 0.270 118 K C 0.513 176.866 176.600 -0.411 0.000 1.003 118 K CA 0.304 56.407 56.287 -0.307 0.000 0.957 118 K CB 0.405 32.776 32.500 -0.214 0.000 0.939 118 K HN 0.594 nan 8.250 nan 0.000 0.482 119 M N -0.851 118.494 119.600 -0.425 0.000 2.682 119 M HA 0.742 5.228 4.480 0.010 0.000 0.272 119 M C -1.967 174.169 176.300 -0.273 0.000 1.232 119 M CA -1.049 54.034 55.300 -0.361 0.000 0.849 119 M CB 2.419 34.762 32.600 -0.429 0.000 1.695 119 M HN 0.530 nan 8.290 nan 0.000 0.481 120 A N 1.385 124.067 122.820 -0.229 0.000 2.540 120 A HA 0.793 5.119 4.320 0.010 0.000 0.297 120 A C -2.117 175.394 177.584 -0.121 0.000 1.056 120 A CA -0.486 51.477 52.037 -0.123 0.000 0.700 120 A CB 1.262 20.227 19.000 -0.059 0.000 1.280 120 A HN 0.703 nan 8.150 nan 0.000 0.398 121 F N 1.640 121.584 119.950 -0.011 0.000 2.385 121 F HA 0.728 5.261 4.527 0.009 0.000 0.336 121 F C 0.257 176.033 175.800 -0.041 0.000 1.100 121 F CA 0.139 58.059 58.000 -0.134 0.000 1.116 121 F CB 1.243 40.100 39.000 -0.238 0.000 1.166 121 F HN 0.611 nan 8.300 nan 0.000 0.511 122 F N 0.254 120.066 119.950 -0.230 0.000 2.692 122 F HA 0.829 5.362 4.527 0.009 0.000 0.320 122 F C -2.104 173.338 175.800 -0.596 0.000 1.123 122 F CA -1.829 56.028 58.000 -0.240 0.000 0.961 122 F CB 1.504 40.517 39.000 0.021 0.000 1.383 122 F HN 0.153 nan 8.300 nan 0.000 0.483 123 F N 0.884 120.976 119.950 0.236 0.000 2.556 123 F HA 0.349 4.882 4.527 0.009 0.000 0.314 123 F C -0.199 175.587 175.800 -0.023 0.000 1.106 123 F CA -0.903 57.123 58.000 0.042 0.000 0.911 123 F CB 1.505 40.521 39.000 0.026 0.000 1.190 123 F HN 0.677 nan 8.300 nan 0.000 0.448 124 D N 2.814 123.155 120.400 -0.099 0.000 2.398 124 D HA 0.177 4.823 4.640 0.010 0.000 0.247 124 D C -2.113 173.922 176.300 -0.441 0.000 1.227 124 D CA -1.904 51.645 54.000 -0.752 0.000 0.980 124 D CB 0.790 41.317 40.800 -0.454 0.000 1.106 124 D HN 0.174 nan 8.370 nan 0.000 0.493 125 P HA -0.041 nan 4.420 nan 0.000 0.222 125 P C 0.169 177.424 177.300 -0.074 0.000 1.147 125 P CA 1.044 64.010 63.100 -0.223 0.000 0.790 125 P CB 0.171 31.769 31.700 -0.170 0.000 0.780 126 D N -1.856 118.521 120.400 -0.039 0.000 2.342 126 D HA 0.160 4.806 4.640 0.010 0.000 0.221 126 D C 1.276 177.603 176.300 0.046 0.000 1.101 126 D CA 0.407 54.423 54.000 0.027 0.000 0.837 126 D CB -0.046 40.793 40.800 0.066 0.000 0.938 126 D HN 0.085 nan 8.370 nan 0.000 0.508 127 G N 1.626 110.457 108.800 0.052 0.000 2.143 127 G HA2 -0.282 3.684 3.960 0.010 0.000 0.248 127 G HA3 -0.282 3.684 3.960 0.010 0.000 0.248 127 G C 0.206 175.249 174.900 0.238 0.000 0.991 127 G CA -0.068 45.096 45.100 0.107 0.000 0.689 127 G HN 0.322 nan 8.290 nan 0.000 0.522 128 L N 1.943 123.280 121.223 0.190 0.000 2.477 128 L HA 0.541 4.887 4.340 0.010 0.000 0.272 128 L C -1.913 175.069 176.870 0.187 0.000 1.157 128 L CA -2.262 52.691 54.840 0.188 0.000 0.889 128 L CB 0.262 42.419 42.059 0.163 0.000 1.158 128 L HN -0.067 nan 8.230 nan 0.000 0.473 129 P HA 0.251 nan 4.420 nan 0.000 0.276 129 P C -0.974 176.259 177.300 -0.112 0.000 1.253 129 P CA 0.130 63.193 63.100 -0.063 0.000 0.766 129 P CB 0.609 32.350 31.700 0.068 0.000 0.845 130 L N 2.515 123.464 121.223 -0.458 0.000 2.322 130 L HA 0.607 4.953 4.340 0.010 0.000 0.269 130 L C 0.487 176.996 176.870 -0.601 0.000 1.012 130 L CA -0.726 53.784 54.840 -0.550 0.000 0.815 130 L CB 2.019 43.538 42.059 -0.901 0.000 1.295 130 L HN 0.282 nan 8.230 nan 0.000 0.438 131 E N 1.460 121.424 120.200 -0.393 0.000 2.272 131 E HA 0.511 4.867 4.350 0.010 0.000 0.269 131 E C -1.693 174.946 176.600 0.065 0.000 0.877 131 E CA -0.680 55.480 56.400 -0.398 0.000 0.755 131 E CB 2.097 31.362 29.700 -0.726 0.000 1.192 131 E HN 0.431 nan 8.360 nan 0.000 0.422 132 L N 3.816 125.122 121.223 0.138 0.000 2.312 132 L HA 0.455 4.801 4.340 0.010 0.000 0.281 132 L C -0.088 176.819 176.870 0.061 0.000 1.070 132 L CA -0.595 54.341 54.840 0.160 0.000 0.805 132 L CB 1.058 43.162 42.059 0.075 0.000 1.174 132 L HN 0.444 nan 8.230 nan 0.000 0.434 133 H N 2.880 121.957 119.070 0.011 0.000 2.947 133 H HA 0.378 4.941 4.556 0.010 0.000 0.354 133 H C -1.160 174.197 175.328 0.047 0.000 1.085 133 H CA -0.468 55.584 56.048 0.008 0.000 1.253 133 H CB 2.040 31.825 29.762 0.038 0.000 1.757 133 H HN 0.696 nan 8.280 nan 0.000 0.523 134 E N 0.000 120.228 120.200 0.047 0.000 2.725 134 E HA 0.000 4.356 4.350 0.010 0.000 0.291 134 E CA 0.000 56.452 56.400 0.086 0.000 0.976 134 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440