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 2x2a_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTKW LDGXHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.123 176.094 0.049 0.000 1.182 2 V CA 0.000 62.323 62.300 0.038 0.000 1.235 2 V CB 0.000 31.842 31.823 0.032 0.000 1.184 3 N N 7.068 125.808 118.700 0.066 0.000 2.357 3 N HA 0.174 4.911 4.740 -0.005 0.000 0.257 3 N C -2.393 173.153 175.510 0.059 0.000 1.250 3 N CA -0.364 52.734 53.050 0.080 0.000 0.862 3 N CB 0.674 39.236 38.487 0.124 0.000 1.066 3 N HN 0.534 nan 8.380 nan 0.000 0.468 4 P HA 0.141 nan 4.420 nan 0.000 0.272 4 P C -0.531 176.800 177.300 0.051 0.000 1.230 4 P CA -0.120 63.012 63.100 0.053 0.000 0.788 4 P CB 0.605 32.339 31.700 0.057 0.000 0.949 5 T N 0.762 115.356 114.554 0.066 0.000 2.807 5 T HA 0.521 4.868 4.350 -0.005 0.000 0.279 5 T C -0.114 174.665 174.700 0.131 0.000 0.993 5 T CA -0.456 61.694 62.100 0.083 0.000 0.970 5 T CB 1.049 69.958 68.868 0.069 0.000 0.950 5 T HN 0.370 nan 8.240 nan 0.000 0.441 6 V N 0.844 120.862 119.914 0.173 0.000 3.074 6 V HA 0.989 5.106 4.120 -0.005 0.000 0.314 6 V C -1.121 175.133 176.094 0.266 0.000 1.117 6 V CA -1.477 60.940 62.300 0.195 0.000 1.014 6 V CB 1.692 33.607 31.823 0.153 0.000 1.057 6 V HN 0.843 nan 8.190 nan 0.000 0.438 7 F N 0.219 120.261 119.950 0.153 0.000 2.588 7 F HA 0.935 5.459 4.527 -0.005 0.000 0.314 7 F C -1.794 174.221 175.800 0.359 0.000 1.069 7 F CA -1.315 56.763 58.000 0.130 0.000 0.931 7 F CB 1.889 40.937 39.000 0.079 0.000 1.260 7 F HN 0.415 nan 8.300 nan 0.000 0.465 8 F N 1.421 121.545 119.950 0.291 0.000 2.467 8 F HA 0.377 4.901 4.527 -0.005 0.000 0.336 8 F C -0.526 175.472 175.800 0.330 0.000 1.123 8 F CA -1.552 56.592 58.000 0.240 0.000 0.964 8 F CB 1.568 40.776 39.000 0.346 0.000 1.136 8 F HN 0.453 nan 8.300 nan 0.000 0.447 9 D N 4.152 124.856 120.400 0.508 0.000 2.347 9 D HA 0.271 4.908 4.640 -0.005 0.000 0.235 9 D C 0.144 176.588 176.300 0.239 0.000 1.149 9 D CA -0.034 54.168 54.000 0.337 0.000 0.850 9 D CB 1.174 42.159 40.800 0.308 0.000 1.061 9 D HN 0.099 nan 8.370 nan 0.000 0.487 10 I N 1.831 122.525 120.570 0.206 0.000 2.396 10 I HA 0.454 4.621 4.170 -0.005 0.000 0.292 10 I C 0.606 176.781 176.117 0.096 0.000 0.999 10 I CA -0.761 60.637 61.300 0.162 0.000 1.310 10 I CB 0.897 38.983 38.000 0.143 0.000 1.404 10 I HN 0.235 nan 8.210 nan 0.000 0.496 11 A N 6.340 129.203 122.820 0.071 0.000 2.380 11 A HA 0.793 5.110 4.320 -0.005 0.000 0.315 11 A C -0.981 176.590 177.584 -0.021 0.000 1.101 11 A CA -0.514 51.540 52.037 0.027 0.000 0.771 11 A CB 1.778 20.793 19.000 0.026 0.000 1.287 11 A HN 0.387 nan 8.150 nan 0.000 0.436 12 V N 2.355 122.230 119.914 -0.066 0.000 2.376 12 V HA 0.351 4.468 4.120 -0.005 0.000 0.287 12 V C -0.629 175.386 176.094 -0.131 0.000 1.015 12 V CA -0.351 61.843 62.300 -0.176 0.000 0.834 12 V CB 0.905 32.568 31.823 -0.267 0.000 1.001 12 V HN 0.989 nan 8.190 nan 0.000 0.428 13 D N 4.505 124.831 120.400 -0.123 0.000 2.708 13 D HA -0.203 4.434 4.640 -0.005 0.000 0.236 13 D C 1.401 177.677 176.300 -0.040 0.000 1.146 13 D CA 1.816 55.773 54.000 -0.072 0.000 0.662 13 D CB -1.002 39.756 40.800 -0.070 0.000 1.059 13 D HN 1.374 nan 8.370 nan 0.000 0.428 14 G N -0.354 108.428 108.800 -0.030 0.000 2.205 14 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.261 14 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.261 14 G C 0.166 175.063 174.900 -0.004 0.000 0.980 14 G CA 0.661 45.754 45.100 -0.012 0.000 0.632 14 G HN 0.564 nan 8.290 nan 0.000 0.533 15 E N 1.879 122.073 120.200 -0.010 0.000 2.174 15 E HA 0.580 4.927 4.350 -0.005 0.000 0.282 15 E C -2.269 174.336 176.600 0.009 0.000 0.992 15 E CA -2.450 53.951 56.400 0.001 0.000 0.803 15 E CB 1.037 30.736 29.700 -0.001 0.000 1.090 15 E HN 0.162 nan 8.360 nan 0.000 0.396 16 P HA -0.062 nan 4.420 nan 0.000 0.264 16 P C -0.304 177.015 177.300 0.032 0.000 1.193 16 P CA -0.012 63.107 63.100 0.032 0.000 0.763 16 P CB 0.669 32.389 31.700 0.034 0.000 0.810 17 L N 3.141 124.388 121.223 0.040 0.000 2.349 17 L HA 0.520 4.857 4.340 -0.005 0.000 0.200 17 L C 0.955 177.851 176.870 0.043 0.000 1.064 17 L CA 1.901 56.767 54.840 0.043 0.000 0.821 17 L CB -0.580 41.509 42.059 0.050 0.000 1.027 17 L HN 0.649 nan 8.230 nan 0.000 0.476 18 G N -0.904 107.929 108.800 0.054 0.000 2.327 18 G HA2 0.196 4.153 3.960 -0.005 0.000 0.291 18 G HA3 0.196 4.153 3.960 -0.005 0.000 0.291 18 G C -1.527 173.418 174.900 0.075 0.000 1.290 18 G CA -0.704 44.425 45.100 0.047 0.000 0.857 18 G HN 0.165 nan 8.290 nan 0.000 0.520 19 R N -0.388 120.145 120.500 0.055 0.000 2.346 19 R HA 0.674 5.011 4.340 -0.005 0.000 0.311 19 R C -0.878 175.436 176.300 0.024 0.000 0.983 19 R CA -0.493 55.657 56.100 0.083 0.000 0.880 19 R CB 1.583 31.904 30.300 0.034 0.000 1.100 19 R HN 0.388 nan 8.270 nan 0.000 0.453 20 V N 3.355 123.286 119.914 0.028 0.000 2.398 20 V HA 0.368 4.485 4.120 -0.005 0.000 0.286 20 V C -0.437 175.428 176.094 -0.383 0.000 1.026 20 V CA -0.566 61.609 62.300 -0.208 0.000 0.868 20 V CB 1.713 33.392 31.823 -0.241 0.000 0.982 20 V HN 0.817 nan 8.190 nan 0.000 0.443 21 S N 4.530 119.949 115.700 -0.468 0.000 2.503 21 S HA 0.828 5.295 4.470 -0.005 0.000 0.301 21 S C -0.933 173.309 174.600 -0.596 0.000 1.087 21 S CA -0.377 57.605 58.200 -0.364 0.000 1.042 21 S CB 1.215 64.340 63.200 -0.124 0.000 1.043 21 S HN 0.455 nan 8.310 nan 0.000 0.489 22 F N 1.076 120.946 119.950 -0.134 0.000 2.520 22 F HA 0.439 4.963 4.527 -0.005 0.000 0.322 22 F C 0.379 176.060 175.800 -0.198 0.000 1.103 22 F CA -0.883 56.983 58.000 -0.224 0.000 0.926 22 F CB 1.293 40.089 39.000 -0.340 0.000 1.154 22 F HN 0.503 nan 8.300 nan 0.000 0.453 23 E N 3.770 123.917 120.200 -0.088 0.000 2.259 23 E HA 0.469 4.816 4.350 -0.005 0.000 0.281 23 E C -1.413 174.932 176.600 -0.425 0.000 1.027 23 E CA -0.435 55.869 56.400 -0.160 0.000 0.838 23 E CB 0.851 30.493 29.700 -0.097 0.000 1.066 23 E HN 0.616 nan 8.360 nan 0.000 0.401 24 L N 4.711 125.772 121.223 -0.269 0.000 2.295 24 L HA 0.332 4.669 4.340 -0.005 0.000 0.285 24 L C -0.525 176.265 176.870 -0.133 0.000 1.035 24 L CA -0.936 53.723 54.840 -0.301 0.000 0.806 24 L CB 0.814 42.847 42.059 -0.042 0.000 1.214 24 L HN 0.630 nan 8.230 nan 0.000 0.426 25 F N 2.093 122.054 119.950 0.017 0.000 2.640 25 F HA 0.238 4.762 4.527 -0.005 0.000 0.354 25 F C 1.398 177.222 175.800 0.039 0.000 1.213 25 F CA -0.691 57.317 58.000 0.013 0.000 1.314 25 F CB -0.309 38.682 39.000 -0.014 0.000 1.679 25 F HN 0.585 nan 8.300 nan 0.000 0.622 26 A N 0.531 123.462 122.820 0.186 0.000 2.070 26 A HA -0.207 4.110 4.320 -0.005 0.000 0.220 26 A C 2.072 179.717 177.584 0.102 0.000 1.159 26 A CA 1.723 53.834 52.037 0.123 0.000 0.656 26 A CB -0.494 18.559 19.000 0.089 0.000 0.800 26 A HN 0.534 nan 8.150 nan 0.000 0.453 27 D N -0.344 120.121 120.400 0.110 0.000 2.264 27 D HA -0.136 4.501 4.640 -0.005 0.000 0.208 27 D C 1.414 177.742 176.300 0.047 0.000 0.966 27 D CA 1.215 55.254 54.000 0.064 0.000 0.864 27 D CB -0.117 40.712 40.800 0.048 0.000 0.933 27 D HN 0.366 nan 8.370 nan 0.000 0.499 28 K N -0.024 120.417 120.400 0.068 0.000 2.387 28 K HA 0.161 4.478 4.320 -0.005 0.000 0.197 28 K C 0.771 177.404 176.600 0.055 0.000 1.127 28 K CA 0.522 56.834 56.287 0.042 0.000 0.950 28 K CB 1.620 34.130 32.500 0.016 0.000 1.017 28 K HN 0.242 nan 8.250 nan 0.000 0.519 29 V N 0.228 120.200 119.914 0.096 0.000 2.405 29 V HA 0.266 4.383 4.120 -0.005 0.000 0.253 29 V C -2.224 173.923 176.094 0.089 0.000 0.963 29 V CA -1.408 60.944 62.300 0.086 0.000 1.003 29 V CB 1.200 33.091 31.823 0.113 0.000 1.251 29 V HN -0.160 nan 8.190 nan 0.000 0.520 30 P HA -0.132 nan 4.420 nan 0.000 0.215 30 P C 1.397 178.730 177.300 0.055 0.000 1.153 30 P CA 1.596 64.731 63.100 0.057 0.000 0.853 30 P CB 0.462 32.184 31.700 0.037 0.000 0.788 31 K N -0.656 119.767 120.400 0.038 0.000 2.057 31 K HA -0.044 4.273 4.320 -0.005 0.000 0.206 31 K C 2.222 178.881 176.600 0.097 0.000 1.050 31 K CA 1.719 58.021 56.287 0.025 0.000 0.935 31 K CB -0.744 31.695 32.500 -0.102 0.000 0.715 31 K HN 0.144 nan 8.250 nan 0.000 0.439 32 T N 1.116 115.742 114.554 0.121 0.000 2.770 32 T HA -0.085 4.262 4.350 -0.005 0.000 0.263 32 T C 2.070 176.711 174.700 -0.098 0.000 1.039 32 T CA 1.211 63.365 62.100 0.089 0.000 1.142 32 T CB -0.258 68.632 68.868 0.036 0.000 0.868 32 T HN 0.291 nan 8.240 nan 0.000 0.435 33 A N 1.765 124.596 122.820 0.019 0.000 1.883 33 A HA -0.183 4.134 4.320 -0.005 0.000 0.217 33 A C 2.232 179.862 177.584 0.078 0.000 1.186 33 A CA 2.147 54.239 52.037 0.092 0.000 0.624 33 A CB -0.728 18.351 19.000 0.131 0.000 0.822 33 A HN 0.472 nan 8.150 nan 0.000 0.444 34 E N 0.591 120.823 120.200 0.052 0.000 2.085 34 E HA -0.235 4.112 4.350 -0.005 0.000 0.194 34 E C 1.814 178.381 176.600 -0.055 0.000 0.994 34 E CA 1.863 58.274 56.400 0.018 0.000 0.801 34 E CB -0.496 29.230 29.700 0.044 0.000 0.743 34 E HN 0.635 nan 8.360 nan 0.000 0.453 35 N N -0.792 117.851 118.700 -0.094 0.000 2.036 35 N HA -0.210 4.527 4.740 -0.005 0.000 0.195 35 N C 1.697 177.165 175.510 -0.070 0.000 1.037 35 N CA 1.803 54.721 53.050 -0.220 0.000 0.855 35 N CB -0.639 37.708 38.487 -0.233 0.000 1.033 35 N HN 0.283 nan 8.380 nan 0.000 0.423 36 F N 1.262 121.137 119.950 -0.124 0.000 2.134 36 F HA -0.041 4.483 4.527 -0.005 0.000 0.299 36 F C 2.611 178.411 175.800 0.000 0.000 1.097 36 F CA 1.318 59.320 58.000 0.004 0.000 1.264 36 F CB -0.309 38.712 39.000 0.035 0.000 1.001 36 F HN 0.031 nan 8.300 nan 0.000 0.479 37 R N 0.395 120.991 120.500 0.160 0.000 2.080 37 R HA -0.208 4.129 4.340 -0.005 0.000 0.236 37 R C 2.320 178.551 176.300 -0.116 0.000 1.137 37 R CA 1.661 57.786 56.100 0.041 0.000 0.943 37 R CB -0.787 29.542 30.300 0.048 0.000 0.846 37 R HN 0.373 nan 8.270 nan 0.000 0.431 38 A N 0.940 123.659 122.820 -0.170 0.000 1.930 38 A HA -0.077 4.240 4.320 -0.005 0.000 0.217 38 A C 2.256 179.613 177.584 -0.378 0.000 1.175 38 A CA 1.019 52.901 52.037 -0.259 0.000 0.627 38 A CB -0.443 18.388 19.000 -0.281 0.000 0.815 38 A HN 0.354 nan 8.150 nan 0.000 0.443 39 L N -0.362 120.590 121.223 -0.452 0.000 2.131 39 L HA -0.144 4.193 4.340 -0.005 0.000 0.210 39 L C 2.664 179.129 176.870 -0.675 0.000 1.092 39 L CA 1.343 55.747 54.840 -0.727 0.000 0.759 39 L CB -0.319 41.093 42.059 -1.079 0.000 0.903 39 L HN 0.304 nan 8.230 nan 0.000 0.435 40 S N -1.005 114.445 115.700 -0.418 0.000 2.414 40 S HA -0.120 4.347 4.470 -0.005 0.000 0.227 40 S C 2.038 176.506 174.600 -0.220 0.000 1.022 40 S CA 1.563 59.643 58.200 -0.201 0.000 0.958 40 S CB -0.180 62.931 63.200 -0.148 0.000 0.797 40 S HN 0.635 nan 8.310 nan 0.000 0.493 41 T N -1.541 112.876 114.554 -0.228 0.000 3.054 41 T HA 0.310 4.657 4.350 -0.005 0.000 0.259 41 T C 1.627 176.196 174.700 -0.220 0.000 1.092 41 T CA 0.990 62.977 62.100 -0.187 0.000 1.121 41 T CB -0.214 68.567 68.868 -0.146 0.000 0.912 41 T HN 0.518 nan 8.240 nan 0.000 0.489 42 G N 2.358 110.971 108.800 -0.313 0.000 2.148 42 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.254 42 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.254 42 G C 0.672 175.361 174.900 -0.351 0.000 0.981 42 G CA 0.629 45.516 45.100 -0.355 0.000 0.670 42 G HN 0.801 nan 8.290 nan 0.000 0.528 43 E N -0.123 119.887 120.200 -0.317 0.000 2.338 43 E HA -0.046 4.301 4.350 -0.005 0.000 0.197 43 E C 1.711 178.117 176.600 -0.323 0.000 1.007 43 E CA 0.903 57.145 56.400 -0.263 0.000 0.849 43 E CB -0.104 29.473 29.700 -0.205 0.000 0.774 43 E HN 0.340 nan 8.360 nan 0.000 0.506 44 K N 0.104 120.201 120.400 -0.506 0.000 2.444 44 K HA 0.096 4.413 4.320 -0.005 0.000 0.193 44 K C 1.239 177.478 176.600 -0.601 0.000 1.024 44 K CA 0.747 56.673 56.287 -0.600 0.000 1.077 44 K CB 0.840 32.782 32.500 -0.929 0.000 0.833 44 K HN 0.396 nan 8.250 nan 0.000 0.517 45 G N 1.477 109.974 108.800 -0.504 0.000 2.179 45 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.220 45 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.220 45 G C -0.034 174.764 174.900 -0.170 0.000 0.990 45 G CA 0.146 45.090 45.100 -0.261 0.000 0.646 45 G HN 0.315 nan 8.290 nan 0.000 0.517 46 F N -2.167 117.639 119.950 -0.240 0.000 2.686 46 F HA 0.875 5.399 4.527 -0.005 0.000 0.311 46 F C 0.466 175.860 175.800 -0.678 0.000 1.128 46 F CA -0.670 57.105 58.000 -0.375 0.000 0.946 46 F CB 1.048 39.911 39.000 -0.228 0.000 1.336 46 F HN 1.261 nan 8.300 nan 0.000 0.457 47 G N 0.067 108.320 108.800 -0.911 0.000 2.356 47 G HA2 0.099 4.057 3.960 -0.005 0.000 0.266 47 G HA3 0.099 4.057 3.960 -0.005 0.000 0.266 47 G C -1.249 173.134 174.900 -0.862 0.000 1.312 47 G CA -0.445 43.935 45.100 -1.201 0.000 0.922 47 G HN 0.650 nan 8.290 nan 0.000 0.480 48 Y N 0.862 120.905 120.300 -0.428 0.000 2.516 48 Y HA 0.253 4.800 4.550 -0.005 0.000 0.291 48 Y C 1.934 177.701 175.900 -0.222 0.000 1.131 48 Y CA 0.693 58.639 58.100 -0.256 0.000 1.281 48 Y CB -0.020 38.249 38.460 -0.317 0.000 1.013 48 Y HN 0.402 nan 8.280 nan 0.000 0.554 49 K N 0.442 120.786 120.400 -0.092 0.000 2.472 49 K HA 0.184 4.501 4.320 -0.005 0.000 0.280 49 K C 1.203 177.795 176.600 -0.013 0.000 1.028 49 K CA 1.103 57.349 56.287 -0.068 0.000 1.045 49 K CB -0.199 32.255 32.500 -0.078 0.000 0.902 49 K HN 0.512 nan 8.250 nan 0.000 0.478 50 G N 2.317 111.117 108.800 0.000 0.000 2.199 50 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.254 50 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.254 50 G C 0.101 175.034 174.900 0.056 0.000 0.982 50 G CA 0.436 45.549 45.100 0.023 0.000 0.632 50 G HN 0.869 nan 8.290 nan 0.000 0.529 51 S N -0.474 115.283 115.700 0.096 0.000 2.634 51 S HA 0.656 5.123 4.470 -0.005 0.000 0.261 51 S C 0.812 175.458 174.600 0.077 0.000 1.271 51 S CA 0.162 58.467 58.200 0.175 0.000 0.985 51 S CB 1.617 64.954 63.200 0.228 0.000 0.968 51 S HN 1.872 nan 8.310 nan 0.000 0.568 52 C N -0.650 118.711 119.300 0.102 0.000 2.719 52 C HA 0.825 5.282 4.460 -0.005 0.000 0.327 52 C C -0.718 174.276 174.990 0.006 0.000 1.238 52 C CA -1.345 57.732 59.018 0.098 0.000 1.727 52 C CB -0.223 27.593 27.740 0.127 0.000 2.256 52 C HN 0.727 nan 8.230 nan 0.000 0.489 53 F N 2.687 122.677 119.950 0.066 0.000 2.368 53 F HA 0.313 4.837 4.527 -0.005 0.000 0.362 53 F C 1.970 177.779 175.800 0.014 0.000 1.137 53 F CA -0.071 57.939 58.000 0.017 0.000 1.161 53 F CB 0.249 39.263 39.000 0.022 0.000 1.265 53 F HN 0.811 nan 8.300 nan 0.000 0.530 54 H N 2.155 121.273 119.070 0.080 0.000 2.551 54 H HA 0.200 4.753 4.556 -0.005 0.000 0.266 54 H C 0.329 175.702 175.328 0.074 0.000 0.964 54 H CA 0.097 56.185 56.048 0.067 0.000 1.180 54 H CB 0.427 30.207 29.762 0.031 0.000 1.408 54 H HN 0.476 nan 8.280 nan 0.000 0.563 55 R N 1.216 121.458 120.500 -0.431 0.000 2.625 55 R HA 0.398 4.735 4.340 -0.005 0.000 0.286 55 R C -1.678 174.561 176.300 -0.102 0.000 1.406 55 R CA -0.353 55.594 56.100 -0.255 0.000 1.052 55 R CB 0.728 30.785 30.300 -0.405 0.000 1.203 55 R HN 0.104 nan 8.270 nan 0.000 0.502 56 I N 6.242 126.814 120.570 0.004 0.000 2.382 56 I HA 0.385 4.552 4.170 -0.005 0.000 0.286 56 I C -0.228 175.923 176.117 0.057 0.000 1.002 56 I CA -0.768 60.556 61.300 0.039 0.000 1.135 56 I CB 1.924 39.968 38.000 0.074 0.000 1.288 56 I HN 0.471 nan 8.210 nan 0.000 0.448 57 I N 8.228 128.838 120.570 0.067 0.000 2.437 57 I HA 0.317 4.484 4.170 -0.005 0.000 0.279 57 I C -2.419 173.788 176.117 0.150 0.000 1.028 57 I CA -1.997 59.385 61.300 0.137 0.000 1.142 57 I CB 1.604 39.767 38.000 0.272 0.000 1.266 57 I HN 0.180 nan 8.210 nan 0.000 0.461 58 P HA 0.057 nan 4.420 nan 0.000 0.265 58 P C 0.930 178.305 177.300 0.126 0.000 1.193 58 P CA 0.744 63.897 63.100 0.089 0.000 0.765 58 P CB 0.663 32.393 31.700 0.050 0.000 0.823 59 G N 1.383 110.260 108.800 0.129 0.000 2.162 59 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.260 59 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.260 59 G C 0.211 175.275 174.900 0.274 0.000 0.976 59 G CA 0.290 45.483 45.100 0.156 0.000 0.655 59 G HN 0.520 nan 8.290 nan 0.000 0.533 60 F N 0.210 120.211 119.950 0.085 0.000 1.941 60 F HA 0.734 5.258 4.527 -0.004 0.000 0.230 60 F C 0.431 176.292 175.800 0.102 0.000 1.181 60 F CA 1.370 59.434 58.000 0.107 0.000 1.294 60 F CB 0.196 39.258 39.000 0.102 0.000 1.748 60 F HN 0.478 nan 8.300 nan 0.000 0.419 61 M N -0.206 119.278 119.600 -0.193 0.000 2.833 61 M HA 0.501 4.978 4.480 -0.005 0.000 0.270 61 M C -1.950 174.286 176.300 -0.107 0.000 1.209 61 M CA -1.024 54.129 55.300 -0.246 0.000 0.826 61 M CB 1.821 34.114 32.600 -0.511 0.000 1.657 61 M HN -0.024 nan 8.290 nan 0.000 0.492 62 C N 1.544 120.859 119.300 0.026 0.000 2.281 62 C HA 0.748 5.205 4.460 -0.005 0.000 0.323 62 C C -0.495 174.651 174.990 0.260 0.000 1.270 62 C CA -0.355 58.731 59.018 0.113 0.000 1.559 62 C CB 0.673 28.434 27.740 0.035 0.000 2.239 62 C HN 0.858 nan 8.230 nan 0.000 0.488 63 Q N 2.072 121.938 119.800 0.110 0.000 2.293 63 Q HA 0.677 5.014 4.340 -0.005 0.000 0.261 63 Q C 0.050 175.853 176.000 -0.327 0.000 0.960 63 Q CA -0.032 55.705 55.803 -0.110 0.000 0.882 63 Q CB 1.569 30.171 28.738 -0.227 0.000 1.275 63 Q HN 0.971 nan 8.270 nan 0.000 0.445 64 G N 0.271 108.589 108.800 -0.802 0.000 2.846 64 G HA2 0.566 4.523 3.960 -0.005 0.000 0.299 64 G HA3 0.566 4.523 3.960 -0.005 0.000 0.299 64 G C 0.109 174.485 174.900 -0.874 0.000 1.242 64 G CA -0.189 44.354 45.100 -0.927 0.000 0.800 64 G HN 1.119 nan 8.290 nan 0.000 0.538 65 G N -0.711 107.806 108.800 -0.472 0.000 2.175 65 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.244 65 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.244 65 G C 0.151 175.178 174.900 0.212 0.000 0.982 65 G CA 0.715 45.876 45.100 0.102 0.000 0.641 65 G HN 0.926 nan 8.290 nan 0.000 0.527 66 D N 0.925 121.320 120.400 -0.008 0.000 2.517 66 D HA 0.412 5.049 4.640 -0.005 0.000 0.220 66 D C 1.512 177.637 176.300 -0.291 0.000 1.158 66 D CA -0.887 52.987 54.000 -0.210 0.000 0.992 66 D CB -0.801 39.802 40.800 -0.329 0.000 1.058 66 D HN 0.364 nan 8.370 nan 0.000 0.516 67 F N 0.804 120.658 119.950 -0.161 0.000 2.811 67 F HA 0.121 4.645 4.527 -0.005 0.000 0.301 67 F C 1.765 177.307 175.800 -0.430 0.000 1.151 67 F CA 0.474 58.338 58.000 -0.226 0.000 1.412 67 F CB -0.578 38.428 39.000 0.011 0.000 1.113 67 F HN 0.155 nan 8.300 nan 0.000 0.579 68 T N -2.854 111.312 114.554 -0.647 0.000 3.034 68 T HA 0.234 4.581 4.350 -0.005 0.000 0.248 68 T C 1.688 176.146 174.700 -0.403 0.000 1.040 68 T CA 0.033 61.879 62.100 -0.424 0.000 1.107 68 T CB 0.042 68.666 68.868 -0.406 0.000 0.932 68 T HN 0.228 nan 8.240 nan 0.000 0.474 69 R N -0.159 120.046 120.500 -0.492 0.000 2.521 69 R HA 0.213 4.550 4.340 -0.005 0.000 0.289 69 R C -0.030 176.162 176.300 -0.180 0.000 0.936 69 R CA 0.115 56.057 56.100 -0.262 0.000 1.089 69 R CB -0.079 30.106 30.300 -0.192 0.000 1.348 69 R HN 0.542 nan 8.270 nan 0.000 0.536 70 H N 0.888 119.875 119.070 -0.139 0.000 2.861 70 H HA -0.153 4.400 4.556 -0.005 0.000 0.289 70 H C -0.063 175.141 175.328 -0.207 0.000 1.176 70 H CA 1.409 57.382 56.048 -0.125 0.000 1.146 70 H CB -1.737 28.001 29.762 -0.040 0.000 1.330 70 H HN 0.472 nan 8.280 nan 0.000 0.379 71 N N -2.247 116.247 118.700 -0.343 0.000 1.986 71 N HA 0.252 4.989 4.740 -0.005 0.000 0.227 71 N C 1.374 176.506 175.510 -0.630 0.000 1.387 71 N CA 0.826 53.643 53.050 -0.388 0.000 0.810 71 N CB 0.687 39.102 38.487 -0.120 0.000 1.140 71 N HN 0.340 nan 8.380 nan 0.000 0.504 72 G N -0.023 108.288 108.800 -0.815 0.000 2.213 72 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.226 72 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.226 72 G C 1.010 175.804 174.900 -0.177 0.000 0.992 72 G CA 0.738 45.597 45.100 -0.403 0.000 0.632 72 G HN 0.760 nan 8.290 nan 0.000 0.511 73 T N -1.249 113.194 114.554 -0.185 0.000 3.081 73 T HA 0.538 4.886 4.350 -0.005 0.000 0.255 73 T C 1.434 176.047 174.700 -0.145 0.000 1.113 73 T CA 1.412 63.438 62.100 -0.123 0.000 1.082 73 T CB 0.653 69.463 68.868 -0.097 0.000 0.939 73 T HN 1.415 nan 8.240 nan 0.000 0.506 74 G N -0.372 108.301 108.800 -0.211 0.000 3.212 74 G HA2 0.657 4.614 3.960 -0.005 0.000 0.188 74 G HA3 0.657 4.614 3.960 -0.005 0.000 0.188 74 G C 0.154 174.876 174.900 -0.297 0.000 1.254 74 G CA -0.469 44.479 45.100 -0.253 0.000 0.957 74 G HN 1.109 nan 8.290 nan 0.000 0.596 75 G N -1.157 107.362 108.800 -0.468 0.000 2.662 75 G HA2 0.457 4.414 3.960 -0.005 0.000 0.686 75 G HA3 0.457 4.414 3.960 -0.005 0.000 0.686 75 G C -0.662 173.971 174.900 -0.445 0.000 1.271 75 G CA 0.102 44.818 45.100 -0.640 0.000 0.816 75 G HN 1.440 nan 8.290 nan 0.000 0.608 76 K N -1.460 118.699 120.400 -0.402 0.000 2.568 76 K HA 0.790 5.107 4.320 -0.005 0.000 0.273 76 K C 0.119 176.768 176.600 0.083 0.000 0.951 76 K CA -0.318 55.889 56.287 -0.133 0.000 0.854 76 K CB 1.493 33.854 32.500 -0.231 0.000 1.424 76 K HN 1.604 nan 8.250 nan 0.000 0.427 77 S N 0.603 116.389 115.700 0.143 0.000 2.686 77 S HA 0.287 4.754 4.470 -0.005 0.000 0.270 77 S C 1.417 176.045 174.600 0.046 0.000 1.194 77 S CA -0.633 57.654 58.200 0.145 0.000 0.990 77 S CB 0.179 63.521 63.200 0.236 0.000 1.029 77 S HN 0.819 nan 8.310 nan 0.000 0.560 78 I N -2.254 118.173 120.570 -0.239 0.000 3.111 78 I HA 0.115 4.282 4.170 -0.005 0.000 0.272 78 I C 0.627 176.533 176.117 -0.352 0.000 1.268 78 I CA 0.642 61.772 61.300 -0.283 0.000 1.467 78 I CB -0.489 37.179 38.000 -0.553 0.000 1.087 78 I HN 0.559 nan 8.210 nan 0.000 0.467 79 Y N 2.365 122.627 120.300 -0.062 0.000 2.457 79 Y HA 0.614 5.161 4.550 -0.005 0.000 0.263 79 Y C 1.269 177.175 175.900 0.010 0.000 1.164 79 Y CA -0.221 57.843 58.100 -0.059 0.000 1.274 79 Y CB -0.052 38.316 38.460 -0.153 0.000 1.097 79 Y HN 0.360 nan 8.280 nan 0.000 0.523 80 G N -0.329 108.550 108.800 0.131 0.000 2.353 80 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.424 80 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.424 80 G C 0.251 175.206 174.900 0.092 0.000 1.320 80 G CA -0.265 44.897 45.100 0.105 0.000 0.995 80 G HN -0.034 nan 8.290 nan 0.000 0.580 81 E N 0.126 120.358 120.200 0.053 0.000 2.097 81 E HA -0.151 4.196 4.350 -0.005 0.000 0.196 81 E C 1.012 177.671 176.600 0.098 0.000 1.000 81 E CA 2.014 58.432 56.400 0.031 0.000 0.804 81 E CB -0.123 29.579 29.700 0.004 0.000 0.740 81 E HN 0.669 nan 8.360 nan 0.000 0.454 82 K N -1.472 119.020 120.400 0.153 0.000 2.533 82 K HA 0.411 4.728 4.320 -0.005 0.000 0.272 82 K C -0.934 175.862 176.600 0.326 0.000 0.985 82 K CA -0.877 55.529 56.287 0.198 0.000 0.876 82 K CB 1.563 34.111 32.500 0.081 0.000 1.452 82 K HN -0.048 nan 8.250 nan 0.000 0.439 83 F N -1.700 118.298 119.950 0.081 0.000 2.626 83 F HA 0.502 5.026 4.527 -0.005 0.000 0.311 83 F C -0.676 175.133 175.800 0.015 0.000 1.088 83 F CA -1.230 56.799 58.000 0.048 0.000 0.949 83 F CB 1.083 40.122 39.000 0.066 0.000 1.322 83 F HN 0.558 nan 8.300 nan 0.000 0.461 84 E N 1.117 121.343 120.200 0.043 0.000 2.404 84 E HA 0.047 4.394 4.350 -0.005 0.000 0.261 84 E C -0.866 175.638 176.600 -0.160 0.000 1.074 84 E CA -0.287 56.079 56.400 -0.057 0.000 0.917 84 E CB 0.414 30.113 29.700 -0.002 0.000 0.965 84 E HN 0.469 nan 8.360 nan 0.000 0.433 85 D N 2.720 123.030 120.400 -0.151 0.000 2.412 85 D HA -0.077 4.560 4.640 -0.005 0.000 0.257 85 D C 0.765 176.917 176.300 -0.246 0.000 1.217 85 D CA 0.603 54.459 54.000 -0.240 0.000 0.897 85 D CB 0.876 41.573 40.800 -0.171 0.000 1.132 85 D HN 0.539 nan 8.370 nan 0.000 0.493 86 E N 2.558 122.613 120.200 -0.241 0.000 2.028 86 E HA -0.181 4.166 4.350 -0.005 0.000 0.190 86 E C 0.089 176.567 176.600 -0.202 0.000 0.984 86 E CA 0.871 57.184 56.400 -0.145 0.000 0.800 86 E CB 0.342 30.008 29.700 -0.057 0.000 0.758 86 E HN 0.653 nan 8.360 nan 0.000 0.448 87 N N -2.815 115.674 118.700 -0.351 0.000 3.185 87 N HA 0.112 4.849 4.740 -0.005 0.000 0.238 87 N C -1.432 173.745 175.510 -0.555 0.000 1.451 87 N CA -0.671 52.182 53.050 -0.328 0.000 0.888 87 N CB 0.054 38.480 38.487 -0.102 0.000 1.413 87 N HN -0.064 nan 8.380 nan 0.000 0.511 88 F N 0.111 120.085 119.950 0.040 0.000 2.881 88 F HA 0.535 5.060 4.527 -0.004 0.000 0.343 88 F C 1.131 176.951 175.800 0.033 0.000 1.233 88 F CA -0.688 57.340 58.000 0.047 0.000 1.262 88 F CB -0.238 38.795 39.000 0.055 0.000 0.980 88 F HN 0.440 nan 8.300 nan 0.000 0.506 89 I N -0.165 120.464 120.570 0.098 0.000 2.163 89 I HA -0.220 3.947 4.170 -0.005 0.000 0.243 89 I C 0.948 177.095 176.117 0.049 0.000 1.085 89 I CA 1.276 62.613 61.300 0.062 0.000 1.347 89 I CB -0.073 37.936 38.000 0.015 0.000 1.044 89 I HN 0.007 nan 8.210 nan 0.000 0.408 90 L N 1.103 122.345 121.223 0.033 0.000 2.350 90 L HA 0.258 4.595 4.340 -0.005 0.000 0.275 90 L C -0.015 176.854 176.870 -0.002 0.000 1.099 90 L CA -0.263 54.569 54.840 -0.012 0.000 0.808 90 L CB 0.831 42.868 42.059 -0.036 0.000 1.149 90 L HN 0.047 nan 8.230 nan 0.000 0.442 91 K N 0.459 120.848 120.400 -0.018 0.000 2.139 91 K HA 0.376 4.693 4.320 -0.005 0.000 0.243 91 K C -0.869 175.692 176.600 -0.066 0.000 0.983 91 K CA -0.944 55.350 56.287 0.012 0.000 0.890 91 K CB 1.083 33.624 32.500 0.068 0.000 1.090 91 K HN 0.424 nan 8.250 nan 0.000 0.445 92 H N 0.935 120.031 119.070 0.044 0.000 3.092 92 H HA 0.009 4.563 4.556 -0.004 0.000 0.263 92 H C 0.809 176.155 175.328 0.030 0.000 1.611 92 H CA 0.008 56.072 56.048 0.027 0.000 1.457 92 H CB -0.196 29.574 29.762 0.014 0.000 1.731 92 H HN 0.639 nan 8.280 nan 0.000 0.532 93 T N -1.044 113.564 114.554 0.089 0.000 3.081 93 T HA 0.324 4.671 4.350 -0.005 0.000 0.255 93 T C 1.119 175.865 174.700 0.077 0.000 1.113 93 T CA 0.298 62.442 62.100 0.074 0.000 1.082 93 T CB 0.497 69.387 68.868 0.037 0.000 0.939 93 T HN 0.598 nan 8.240 nan 0.000 0.506 94 G N 0.914 109.764 108.800 0.083 0.000 2.315 94 G HA2 0.466 4.423 3.960 -0.005 0.000 0.294 94 G HA3 0.466 4.423 3.960 -0.005 0.000 0.294 94 G C -3.362 171.582 174.900 0.073 0.000 1.300 94 G CA -1.161 43.985 45.100 0.077 0.000 0.843 94 G HN -0.037 nan 8.290 nan 0.000 0.527 95 P HA 0.353 nan 4.420 nan 0.000 0.266 95 P C 1.044 178.365 177.300 0.035 0.000 1.195 95 P CA 2.089 65.223 63.100 0.056 0.000 0.768 95 P CB 0.945 32.673 31.700 0.046 0.000 0.838 96 G N 1.978 110.796 108.800 0.030 0.000 2.217 96 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.246 96 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.246 96 G C 0.234 175.120 174.900 -0.023 0.000 0.990 96 G CA -0.515 44.590 45.100 0.009 0.000 0.627 96 G HN 0.460 nan 8.290 nan 0.000 0.522 97 I N 1.193 121.742 120.570 -0.034 0.000 2.648 97 I HA 0.322 4.489 4.170 -0.005 0.000 0.284 97 I C 0.454 176.417 176.117 -0.257 0.000 1.153 97 I CA -0.315 60.912 61.300 -0.122 0.000 1.426 97 I CB 1.090 39.038 38.000 -0.087 0.000 1.381 97 I HN 0.170 nan 8.210 nan 0.000 0.571 98 L N 6.783 127.712 121.223 -0.490 0.000 2.296 98 L HA 0.468 4.805 4.340 -0.005 0.000 0.286 98 L C -0.169 176.101 176.870 -0.999 0.000 1.023 98 L CA 0.390 54.752 54.840 -0.797 0.000 0.812 98 L CB 1.401 42.751 42.059 -1.182 0.000 1.223 98 L HN 0.636 nan 8.230 nan 0.000 0.421 99 S N 4.916 120.133 115.700 -0.804 0.000 2.564 99 S HA 0.709 5.176 4.470 -0.005 0.000 0.274 99 S C -0.882 173.673 174.600 -0.075 0.000 1.124 99 S CA -0.833 57.077 58.200 -0.483 0.000 0.869 99 S CB 1.127 63.885 63.200 -0.737 0.000 1.105 99 S HN 0.526 nan 8.310 nan 0.000 0.472 100 M N 3.176 122.990 119.600 0.357 0.000 2.185 100 M HA 0.418 4.895 4.480 -0.005 0.000 0.357 100 M C 0.531 177.212 176.300 0.634 0.000 1.260 100 M CA -0.385 55.182 55.300 0.445 0.000 1.124 100 M CB 0.471 33.230 32.600 0.265 0.000 1.600 100 M HN 0.806 nan 8.290 nan 0.000 0.467 101 A N 4.540 127.708 122.820 0.580 0.000 2.407 101 A HA 0.546 4.863 4.320 -0.005 0.000 0.248 101 A C 0.143 177.967 177.584 0.400 0.000 1.082 101 A CA -0.245 52.105 52.037 0.523 0.000 0.785 101 A CB 0.007 19.201 19.000 0.323 0.000 1.020 101 A HN 0.982 nan 8.150 nan 0.000 0.489 102 N N -1.835 117.094 118.700 0.383 0.000 3.046 102 N HA 0.548 5.285 4.740 -0.005 0.000 0.243 102 N C -0.793 174.814 175.510 0.161 0.000 1.452 102 N CA -0.068 53.096 53.050 0.191 0.000 0.882 102 N CB 1.125 39.665 38.487 0.088 0.000 1.425 102 N HN 0.711 nan 8.380 nan 0.000 0.517 103 A N -0.743 122.126 122.820 0.082 0.000 2.631 103 A HA 0.812 5.129 4.320 -0.005 0.000 0.294 103 A C 0.485 178.088 177.584 0.032 0.000 1.156 103 A CA 0.281 52.356 52.037 0.063 0.000 0.963 103 A CB -0.954 18.077 19.000 0.052 0.000 1.202 103 A HN 1.488 nan 8.150 nan 0.000 0.523 104 G N -0.091 108.717 108.800 0.012 0.000 2.350 104 G HA2 0.386 4.343 3.960 -0.005 0.000 0.304 104 G HA3 0.386 4.343 3.960 -0.005 0.000 0.304 104 G C -3.604 171.292 174.900 -0.007 0.000 1.421 104 G CA -0.674 44.426 45.100 -0.000 0.000 0.934 104 G HN -0.023 nan 8.290 nan 0.000 0.632 105 P HA 0.159 nan 4.420 nan 0.000 0.265 105 P C 0.237 177.544 177.300 0.012 0.000 1.193 105 P CA 0.497 63.609 63.100 0.020 0.000 0.765 105 P CB 0.027 31.741 31.700 0.023 0.000 0.823 106 N N -0.083 118.621 118.700 0.007 0.000 2.738 106 N HA -0.152 4.585 4.740 -0.005 0.000 0.249 106 N C -0.167 175.315 175.510 -0.047 0.000 1.047 106 N CA 1.051 54.082 53.050 -0.031 0.000 0.707 106 N CB -1.920 36.565 38.487 -0.004 0.000 0.937 106 N HN 0.653 nan 8.380 nan 0.000 0.545 107 T N -4.469 110.047 114.554 -0.064 0.000 3.339 107 T HA 0.159 4.506 4.350 -0.005 0.000 0.292 107 T C 0.024 174.678 174.700 -0.077 0.000 1.012 107 T CA -0.672 61.401 62.100 -0.044 0.000 0.937 107 T CB 0.195 69.060 68.868 -0.005 0.000 1.164 107 T HN 0.107 nan 8.240 nan 0.000 0.509 108 N N 1.390 119.945 118.700 -0.242 0.000 2.492 108 N HA 0.396 5.133 4.740 -0.005 0.000 0.262 108 N C 0.762 176.216 175.510 -0.092 0.000 1.202 108 N CA 0.579 53.433 53.050 -0.326 0.000 0.926 108 N CB 1.565 39.445 38.487 -1.012 0.000 1.078 108 N HN 0.584 nan 8.380 nan 0.000 0.454 109 G N 0.197 109.064 108.800 0.113 0.000 2.844 109 G HA2 0.071 4.028 3.960 -0.005 0.000 0.204 109 G HA3 0.071 4.028 3.960 -0.005 0.000 0.204 109 G C 0.627 175.729 174.900 0.337 0.000 1.815 109 G CA 0.106 45.345 45.100 0.233 0.000 0.739 109 G HN 0.525 nan 8.290 nan 0.000 0.807 110 S N -0.764 115.096 115.700 0.267 0.000 2.549 110 S HA 0.259 4.727 4.470 -0.005 0.000 0.225 110 S C 0.741 175.678 174.600 0.562 0.000 1.039 110 S CA -0.115 58.353 58.200 0.447 0.000 0.942 110 S CB 0.112 63.573 63.200 0.434 0.000 0.881 110 S HN 0.415 nan 8.310 nan 0.000 0.503 111 Q N 1.287 121.286 119.800 0.331 0.000 2.364 111 Q HA 0.506 4.843 4.340 -0.005 0.000 0.267 111 Q C -0.745 175.476 176.000 0.368 0.000 0.999 111 Q CA -0.062 55.886 55.803 0.241 0.000 0.886 111 Q CB 0.499 29.313 28.738 0.127 0.000 1.243 111 Q HN 0.660 nan 8.270 nan 0.000 0.415 112 F N -0.242 119.883 119.950 0.292 0.000 2.685 112 F HA 0.784 5.308 4.527 -0.005 0.000 0.315 112 F C -1.385 174.605 175.800 0.317 0.000 1.126 112 F CA -1.704 56.483 58.000 0.312 0.000 0.950 112 F CB 1.079 40.296 39.000 0.361 0.000 1.360 112 F HN 0.420 nan 8.300 nan 0.000 0.469 113 F N -0.255 119.841 119.950 0.242 0.000 2.613 113 F HA 0.846 5.370 4.527 -0.004 0.000 0.314 113 F C -1.748 174.177 175.800 0.209 0.000 1.075 113 F CA -2.000 56.070 58.000 0.117 0.000 0.945 113 F CB 1.497 40.431 39.000 -0.109 0.000 1.310 113 F HN 0.463 nan 8.300 nan 0.000 0.467 114 I N 2.610 123.367 120.570 0.311 0.000 2.355 114 I HA 0.331 4.498 4.170 -0.005 0.000 0.288 114 I C -0.612 175.595 176.117 0.149 0.000 0.999 114 I CA -0.655 60.752 61.300 0.179 0.000 1.163 114 I CB 1.187 39.359 38.000 0.287 0.000 1.316 114 I HN 0.671 nan 8.210 nan 0.000 0.454 115 C N 3.663 123.025 119.300 0.105 0.000 2.644 115 C HA 0.184 4.641 4.460 -0.005 0.000 0.417 115 C C 1.802 176.848 174.990 0.093 0.000 1.304 115 C CA -0.196 58.898 59.018 0.126 0.000 2.035 115 C CB 0.198 28.028 27.740 0.150 0.000 2.673 115 C HN 0.871 nan 8.230 nan 0.000 0.602 116 T N -1.363 113.250 114.554 0.099 0.000 3.129 116 T HA 0.550 4.897 4.350 -0.005 0.000 0.267 116 T C -0.004 174.764 174.700 0.113 0.000 1.018 116 T CA 0.367 62.521 62.100 0.091 0.000 0.903 116 T CB 0.066 68.981 68.868 0.077 0.000 1.067 116 T HN 1.083 nan 8.240 nan 0.000 0.549 117 A N 0.797 123.704 122.820 0.144 0.000 2.599 117 A HA 0.676 4.993 4.320 -0.005 0.000 0.290 117 A C -1.118 176.563 177.584 0.160 0.000 1.101 117 A CA -1.164 50.966 52.037 0.156 0.000 0.674 117 A CB 1.093 20.214 19.000 0.203 0.000 1.277 117 A HN 0.269 nan 8.150 nan 0.000 0.419 118 K N 0.671 121.160 120.400 0.149 0.000 2.368 118 K HA 0.370 4.687 4.320 -0.005 0.000 0.282 118 K C -0.136 176.563 176.600 0.165 0.000 1.035 118 K CA 0.878 57.253 56.287 0.146 0.000 0.973 118 K CB 0.287 32.864 32.500 0.130 0.000 0.957 118 K HN 0.786 nan 8.250 nan 0.000 0.474 119 T N 1.651 116.245 114.554 0.065 0.000 3.466 119 T HA 0.128 4.475 4.350 -0.005 0.000 0.297 119 T C 0.721 175.187 174.700 -0.389 0.000 1.640 119 T CA -0.862 61.053 62.100 -0.309 0.000 1.631 119 T CB 0.791 69.401 68.868 -0.430 0.000 0.928 119 T HN 0.610 nan 8.240 nan 0.000 0.688 120 K N 1.530 121.938 120.400 0.014 0.000 2.152 120 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 120 K C 1.485 178.127 176.600 0.070 0.000 1.048 120 K CA 1.603 57.944 56.287 0.089 0.000 0.933 120 K CB -0.367 32.242 32.500 0.183 0.000 0.721 120 K HN 0.872 nan 8.250 nan 0.000 0.447 121 W N 1.004 122.313 121.300 0.014 0.000 2.611 121 W HA -0.011 4.648 4.660 -0.002 0.000 0.251 121 W C 1.017 177.535 176.519 -0.001 0.000 1.265 121 W CA 0.185 57.528 57.345 -0.003 0.000 1.295 121 W CB -0.489 28.953 29.460 -0.029 0.000 1.129 121 W HN -0.098 nan 8.180 nan 0.000 0.630 122 L N 1.059 121.880 121.223 -0.669 0.000 2.558 122 L HA 0.093 4.430 4.340 -0.005 0.000 0.225 122 L C 0.299 177.100 176.870 -0.115 0.000 1.128 122 L CA 0.008 54.566 54.840 -0.471 0.000 0.868 122 L CB -0.841 40.668 42.059 -0.917 0.000 1.006 122 L HN -0.217 nan 8.230 nan 0.000 0.454 123 D N 1.635 122.051 120.400 0.027 0.000 2.425 123 D HA 0.387 5.024 4.640 -0.005 0.000 0.247 123 D C 0.835 177.158 176.300 0.039 0.000 1.147 123 D CA 1.187 55.314 54.000 0.212 0.000 0.879 123 D CB 0.959 41.863 40.800 0.173 0.000 1.179 123 D HN 0.268 nan 8.370 nan 0.000 0.456 127 V N 3.535 123.729 119.914 0.467 0.000 2.415 127 V HA 0.105 4.222 4.120 -0.005 0.000 0.267 127 V C 0.275 176.504 176.094 0.224 0.000 1.042 127 V CA -0.310 62.109 62.300 0.198 0.000 1.000 127 V CB 0.496 32.289 31.823 -0.049 0.000 1.015 127 V HN 0.468 nan 8.190 nan 0.000 0.478 128 V N 7.059 127.019 119.914 0.077 0.000 2.614 128 V HA 0.242 4.359 4.120 -0.005 0.000 0.291 128 V C 0.556 176.714 176.094 0.107 0.000 1.049 128 V CA 0.313 62.566 62.300 -0.078 0.000 1.038 128 V CB 0.725 32.393 31.823 -0.259 0.000 0.980 128 V HN 0.952 nan 8.190 nan 0.000 0.481 129 F N 1.481 121.366 119.950 -0.107 0.000 2.974 129 F HA 0.779 5.303 4.527 -0.005 0.000 0.357 129 F C 0.409 176.011 175.800 -0.329 0.000 1.114 129 F CA 0.151 58.099 58.000 -0.088 0.000 1.099 129 F CB 0.165 39.093 39.000 -0.120 0.000 1.205 129 F HN 0.620 nan 8.300 nan 0.000 0.535 130 G N 0.625 108.824 108.800 -1.002 0.000 2.548 130 G HA2 0.530 4.487 3.960 -0.005 0.000 0.301 130 G HA3 0.530 4.487 3.960 -0.005 0.000 0.301 130 G C -2.287 172.053 174.900 -0.933 0.000 1.349 130 G CA -0.986 43.268 45.100 -1.409 0.000 0.792 130 G HN 0.247 nan 8.290 nan 0.000 0.481 131 K N -0.520 119.464 120.400 -0.693 0.000 2.562 131 K HA 0.534 4.851 4.320 -0.005 0.000 0.267 131 K C -0.785 175.750 176.600 -0.108 0.000 0.938 131 K CA -0.696 55.447 56.287 -0.240 0.000 0.840 131 K CB 2.657 35.150 32.500 -0.013 0.000 1.390 131 K HN 0.416 nan 8.250 nan 0.000 0.428 132 V N 4.568 124.456 119.914 -0.043 0.000 2.617 132 V HA -0.043 4.074 4.120 -0.005 0.000 0.304 132 V C 1.321 177.335 176.094 -0.133 0.000 1.040 132 V CA 0.760 62.963 62.300 -0.161 0.000 1.149 132 V CB 1.059 32.787 31.823 -0.158 0.000 0.914 132 V HN 0.813 nan 8.190 nan 0.000 0.487 133 K N 2.992 123.289 120.400 -0.171 0.000 2.287 133 K HA 0.156 4.473 4.320 -0.005 0.000 0.199 133 K C 0.488 177.027 176.600 -0.102 0.000 1.061 133 K CA 0.358 56.584 56.287 -0.102 0.000 0.976 133 K CB 0.546 33.000 32.500 -0.078 0.000 0.898 133 K HN 0.693 nan 8.250 nan 0.000 0.492 134 E N -1.590 118.520 120.200 -0.150 0.000 2.343 134 E HA 0.379 4.726 4.350 -0.005 0.000 0.278 134 E C -0.734 175.775 176.600 -0.150 0.000 0.910 134 E CA 0.225 56.554 56.400 -0.119 0.000 0.757 134 E CB 1.891 31.535 29.700 -0.092 0.000 1.218 134 E HN 0.260 nan 8.360 nan 0.000 0.435 135 G N 3.363 112.102 108.800 -0.102 0.000 2.132 135 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.228 135 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.228 135 G C 0.795 175.642 174.900 -0.089 0.000 1.000 135 G CA 0.519 45.565 45.100 -0.090 0.000 0.693 135 G HN 0.509 nan 8.290 nan 0.000 0.515 136 M N 1.884 121.435 119.600 -0.082 0.000 2.195 136 M HA -0.090 4.387 4.480 -0.005 0.000 0.260 136 M C 2.420 178.701 176.300 -0.030 0.000 1.066 136 M CA 2.569 57.836 55.300 -0.055 0.000 1.089 136 M CB -0.421 32.155 32.600 -0.040 0.000 1.377 136 M HN 0.587 nan 8.290 nan 0.000 0.411 137 N N 0.501 119.186 118.700 -0.026 0.000 2.289 137 N HA -0.187 4.550 4.740 -0.005 0.000 0.184 137 N C 1.454 176.962 175.510 -0.003 0.000 1.016 137 N CA 1.849 54.892 53.050 -0.012 0.000 0.872 137 N CB -0.937 37.544 38.487 -0.009 0.000 0.973 137 N HN 0.417 nan 8.380 nan 0.000 0.433 138 I N 0.719 121.284 120.570 -0.007 0.000 2.252 138 I HA -0.126 4.041 4.170 -0.005 0.000 0.245 138 I C 2.260 178.379 176.117 0.003 0.000 1.102 138 I CA 0.608 61.913 61.300 0.008 0.000 1.385 138 I CB -0.970 37.035 38.000 0.009 0.000 1.064 138 I HN -0.004 nan 8.210 nan 0.000 0.414 139 V N 1.130 121.034 119.914 -0.016 0.000 2.343 139 V HA -0.241 3.876 4.120 -0.005 0.000 0.247 139 V C 2.423 178.513 176.094 -0.007 0.000 1.051 139 V CA 1.644 63.931 62.300 -0.022 0.000 1.036 139 V CB -0.778 31.040 31.823 -0.008 0.000 0.654 139 V HN 0.417 nan 8.190 nan 0.000 0.451 140 E N 0.459 120.658 120.200 -0.001 0.000 2.110 140 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 140 E C 2.322 178.919 176.600 -0.005 0.000 0.988 140 E CA 1.293 57.692 56.400 -0.001 0.000 0.804 140 E CB -0.351 29.348 29.700 -0.002 0.000 0.745 140 E HN 0.616 nan 8.360 nan 0.000 0.458 141 A N 1.044 123.872 122.820 0.013 0.000 1.902 141 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 141 A C 2.161 179.806 177.584 0.101 0.000 1.181 141 A CA 1.350 53.409 52.037 0.036 0.000 0.623 141 A CB -0.450 18.597 19.000 0.079 0.000 0.818 141 A HN 0.130 nan 8.150 nan 0.000 0.443 142 M N -0.906 118.768 119.600 0.123 0.000 2.108 142 M HA -0.200 4.277 4.480 -0.005 0.000 0.261 142 M C 2.161 178.553 176.300 0.153 0.000 1.066 142 M CA 2.019 57.431 55.300 0.187 0.000 1.107 142 M CB -0.402 32.174 32.600 -0.040 0.000 1.356 142 M HN 0.643 nan 8.290 nan 0.000 0.406 143 E N 0.768 120.991 120.200 0.038 0.000 2.160 143 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 143 E C 1.884 178.474 176.600 -0.017 0.000 0.991 143 E CA 1.069 57.481 56.400 0.020 0.000 0.810 143 E CB 0.074 29.780 29.700 0.011 0.000 0.742 143 E HN 0.477 nan 8.360 nan 0.000 0.466 144 R N -0.647 119.779 120.500 -0.125 0.000 2.237 144 R HA -0.099 4.238 4.340 -0.005 0.000 0.219 144 R C 1.446 177.538 176.300 -0.346 0.000 1.080 144 R CA 0.795 56.735 56.100 -0.266 0.000 0.995 144 R CB -0.143 29.916 30.300 -0.402 0.000 0.875 144 R HN 0.235 nan 8.270 nan 0.000 0.462 145 F N 0.134 120.089 119.950 0.008 0.000 2.797 145 F HA 0.180 4.704 4.527 -0.005 0.000 0.302 145 F C 1.752 177.565 175.800 0.022 0.000 1.130 145 F CA -0.016 57.993 58.000 0.015 0.000 1.387 145 F CB -0.147 38.862 39.000 0.015 0.000 1.107 145 F HN -0.036 nan 8.300 nan 0.000 0.577 146 G N -0.522 108.353 108.800 0.126 0.000 2.531 146 G HA2 0.545 4.502 3.960 -0.005 0.000 0.281 146 G HA3 0.545 4.502 3.960 -0.005 0.000 0.281 146 G C -0.531 174.411 174.900 0.070 0.000 1.382 146 G CA 0.120 45.280 45.100 0.100 0.000 1.045 146 G HN 0.219 nan 8.290 nan 0.000 0.533 147 S N -2.584 113.156 115.700 0.067 0.000 2.672 147 S HA 0.407 4.874 4.470 -0.005 0.000 0.271 147 S C 0.796 175.431 174.600 0.059 0.000 1.171 147 S CA -0.768 57.465 58.200 0.055 0.000 0.817 147 S CB 1.565 64.797 63.200 0.053 0.000 1.150 147 S HN 0.349 nan 8.310 nan 0.000 0.478 148 R N 1.762 122.290 120.500 0.047 0.000 2.105 148 R HA -0.071 4.266 4.340 -0.005 0.000 0.239 148 R C 1.490 177.823 176.300 0.055 0.000 1.135 148 R CA 2.016 58.144 56.100 0.047 0.000 0.967 148 R CB -1.273 29.042 30.300 0.024 0.000 0.861 148 R HN 0.892 nan 8.270 nan 0.000 0.442 149 N N -0.866 117.865 118.700 0.052 0.000 2.336 149 N HA 0.012 4.749 4.740 -0.005 0.000 0.189 149 N C 1.020 176.568 175.510 0.063 0.000 1.113 149 N CA 0.991 54.074 53.050 0.055 0.000 0.858 149 N CB 0.480 38.995 38.487 0.046 0.000 0.970 149 N HN 0.261 nan 8.380 nan 0.000 0.471 150 G N 0.148 108.987 108.800 0.065 0.000 2.213 150 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.226 150 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.226 150 G C -0.122 174.815 174.900 0.061 0.000 0.992 150 G CA 0.101 45.234 45.100 0.054 0.000 0.632 150 G HN 0.600 nan 8.290 nan 0.000 0.511 151 K N 2.167 122.608 120.400 0.069 0.000 2.451 151 K HA 0.384 4.701 4.320 -0.005 0.000 0.280 151 K C 0.891 177.544 176.600 0.087 0.000 1.020 151 K CA 0.748 57.081 56.287 0.076 0.000 1.008 151 K CB 0.116 32.656 32.500 0.067 0.000 0.917 151 K HN 0.399 nan 8.250 nan 0.000 0.478 152 T N 0.288 114.900 114.554 0.097 0.000 2.928 152 T HA 0.144 4.491 4.350 -0.005 0.000 0.284 152 T C 1.058 175.827 174.700 0.115 0.000 1.008 152 T CA -0.533 61.640 62.100 0.122 0.000 1.057 152 T CB 1.585 70.525 68.868 0.119 0.000 1.018 152 T HN 0.552 nan 8.240 nan 0.000 0.493 153 S N 0.523 116.323 115.700 0.166 0.000 2.524 153 S HA 0.255 4.722 4.470 -0.005 0.000 0.216 153 S C 0.382 175.050 174.600 0.112 0.000 0.987 153 S CA -0.347 57.943 58.200 0.150 0.000 0.909 153 S CB -0.309 63.007 63.200 0.192 0.000 0.781 153 S HN 0.744 nan 8.310 nan 0.000 0.521 154 K N 0.803 121.224 120.400 0.035 0.000 2.477 154 K HA 0.421 4.738 4.320 -0.005 0.000 0.255 154 K C -1.345 175.178 176.600 -0.130 0.000 0.952 154 K CA -0.786 55.423 56.287 -0.130 0.000 0.826 154 K CB 1.815 34.082 32.500 -0.389 0.000 1.331 154 K HN -0.024 nan 8.250 nan 0.000 0.437 155 K N 2.152 122.493 120.400 -0.099 0.000 2.349 155 K HA 0.246 4.563 4.320 -0.005 0.000 0.288 155 K C -0.344 176.213 176.600 -0.071 0.000 1.058 155 K CA -0.287 55.971 56.287 -0.049 0.000 0.953 155 K CB 0.329 32.812 32.500 -0.027 0.000 0.997 155 K HN 0.277 nan 8.250 nan 0.000 0.477 156 I N 3.839 124.408 120.570 -0.002 0.000 2.330 156 I HA 0.145 4.312 4.170 -0.005 0.000 0.289 156 I C 0.537 176.752 176.117 0.163 0.000 1.001 156 I CA -0.437 60.883 61.300 0.033 0.000 1.193 156 I CB 0.697 38.721 38.000 0.040 0.000 1.345 156 I HN 0.633 nan 8.210 nan 0.000 0.461 157 T N 3.716 118.347 114.554 0.128 0.000 2.924 157 T HA 0.697 5.044 4.350 -0.005 0.000 0.291 157 T C -0.090 174.699 174.700 0.148 0.000 1.045 157 T CA -0.734 61.444 62.100 0.131 0.000 1.015 157 T CB 2.129 71.031 68.868 0.056 0.000 1.103 157 T HN 0.287 nan 8.240 nan 0.000 0.496 158 I N 2.599 123.219 120.570 0.082 0.000 2.241 158 I HA 0.308 4.475 4.170 -0.005 0.000 0.294 158 I C 1.648 177.775 176.117 0.016 0.000 1.145 158 I CA -0.742 60.557 61.300 -0.001 0.000 1.261 158 I CB 0.384 38.216 38.000 -0.280 0.000 1.475 158 I HN 0.965 nan 8.210 nan 0.000 0.533 159 A N 4.022 126.882 122.820 0.065 0.000 1.969 159 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 159 A C 0.767 178.389 177.584 0.064 0.000 1.169 159 A CA 1.431 53.503 52.037 0.059 0.000 0.635 159 A CB -0.091 18.951 19.000 0.071 0.000 0.810 159 A HN 0.640 nan 8.150 nan 0.000 0.445 160 D N -3.251 117.209 120.400 0.100 0.000 2.609 160 D HA 0.535 5.172 4.640 -0.005 0.000 0.239 160 D C -1.186 175.156 176.300 0.069 0.000 1.229 160 D CA 0.171 54.236 54.000 0.109 0.000 0.808 160 D CB 1.905 42.828 40.800 0.205 0.000 1.448 160 D HN 0.512 nan 8.370 nan 0.000 0.433 161 C N 0.219 119.448 119.300 -0.118 0.000 3.311 161 C HA 1.112 5.569 4.460 -0.005 0.000 0.325 161 C C 0.111 174.676 174.990 -0.708 0.000 1.352 161 C CA -0.058 58.660 59.018 -0.501 0.000 1.308 161 C CB 1.141 28.814 27.740 -0.111 0.000 1.619 161 C HN 0.853 nan 8.230 nan 0.000 0.469 162 G N 0.174 108.320 108.800 -1.089 0.000 2.325 162 G HA2 0.510 4.467 3.960 -0.005 0.000 0.295 162 G HA3 0.510 4.467 3.960 -0.005 0.000 0.295 162 G C -2.390 172.380 174.900 -0.217 0.000 1.274 162 G CA -0.378 44.448 45.100 -0.455 0.000 0.857 162 G HN 1.098 nan 8.290 nan 0.000 0.499 163 Q N -0.343 119.502 119.800 0.074 0.000 2.312 163 Q HA 0.716 5.053 4.340 -0.005 0.000 0.263 163 Q C -0.903 175.243 176.000 0.243 0.000 0.995 163 Q CA -0.682 55.205 55.803 0.140 0.000 0.853 163 Q CB 1.575 30.352 28.738 0.065 0.000 1.300 163 Q HN 0.477 nan 8.270 nan 0.000 0.448 164 L N 3.036 124.394 121.223 0.226 0.000 2.322 164 L HA 0.603 4.940 4.340 -0.005 0.000 0.279 164 L C -0.350 176.572 176.870 0.087 0.000 1.036 164 L CA -0.258 54.676 54.840 0.157 0.000 0.807 164 L CB 1.596 43.733 42.059 0.130 0.000 1.226 164 L HN 0.813 nan 8.230 nan 0.000 0.433 165 E N 0.000 120.233 120.200 0.056 0.000 2.725 165 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 165 E CA 0.000 56.423 56.400 0.038 0.000 0.976 165 E CB 0.000 29.723 29.700 0.038 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440