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 1ab6_1_B DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDN STMRRIVRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MTTAEAKKEN IIAAAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.731 176.600 0.218 0.000 1.382 5 E CA 0.000 56.522 56.400 0.204 0.000 0.976 5 E CB 0.000 29.913 29.700 0.355 0.000 0.812 6 L N 1.077 122.460 121.223 0.267 0.000 2.482 6 L HA 0.150 4.490 4.340 0.000 0.000 0.273 6 L C 0.879 177.865 176.870 0.193 0.000 1.228 6 L CA 0.474 55.398 54.840 0.140 0.000 0.827 6 L CB 0.115 42.172 42.059 -0.004 0.000 1.099 6 L HN 0.248 nan 8.230 nan 0.000 0.494 7 K N 1.705 122.162 120.400 0.095 0.000 2.253 7 K HA 0.355 4.675 4.320 0.000 0.000 0.277 7 K C -1.139 175.595 176.600 0.223 0.000 1.053 7 K CA -0.404 55.979 56.287 0.160 0.000 0.892 7 K CB 0.465 32.958 32.500 -0.012 0.000 1.102 7 K HN 0.182 nan 8.250 nan 0.000 0.469 8 F N 3.817 123.903 119.950 0.227 0.000 2.385 8 F HA 0.327 4.854 4.527 0.000 0.000 0.336 8 F C -0.089 175.857 175.800 0.243 0.000 1.100 8 F CA -0.807 57.317 58.000 0.207 0.000 1.116 8 F CB 1.077 40.101 39.000 0.040 0.000 1.166 8 F HN 0.327 nan 8.300 nan 0.000 0.511 9 L N 4.308 125.699 121.223 0.279 0.000 2.319 9 L HA 0.613 4.953 4.340 0.000 0.000 0.281 9 L C -1.241 175.685 176.870 0.093 0.000 1.005 9 L CA -0.619 54.244 54.840 0.039 0.000 0.828 9 L CB 1.275 43.063 42.059 -0.451 0.000 1.227 9 L HN 0.302 nan 8.230 nan 0.000 0.415 10 V N 6.155 126.127 119.914 0.096 0.000 2.347 10 V HA 0.502 4.622 4.120 0.000 0.000 0.280 10 V C -0.350 175.768 176.094 0.040 0.000 1.021 10 V CA -0.605 61.746 62.300 0.085 0.000 0.847 10 V CB 1.594 33.467 31.823 0.084 0.000 0.990 10 V HN 0.507 nan 8.190 nan 0.000 0.444 11 V N 4.260 124.192 119.914 0.030 0.000 2.378 11 V HA 0.665 4.785 4.120 0.000 0.000 0.288 11 V C -0.623 175.483 176.094 0.020 0.000 1.016 11 V CA -0.313 61.992 62.300 0.008 0.000 0.840 11 V CB 1.622 33.435 31.823 -0.017 0.000 0.994 11 V HN 0.925 nan 8.190 nan 0.000 0.431 12 D N 2.912 123.322 120.400 0.016 0.000 2.812 12 D HA 0.113 4.753 4.640 0.000 0.000 0.210 12 D C 0.235 176.542 176.300 0.011 0.000 1.260 12 D CA -0.295 53.717 54.000 0.020 0.000 0.817 12 D CB 2.352 43.171 40.800 0.033 0.000 1.694 12 D HN 0.618 nan 8.370 nan 0.000 0.530 13 D N 1.823 122.226 120.400 0.006 0.000 2.264 13 D HA -0.148 4.492 4.640 0.000 0.000 0.208 13 D C 0.463 176.767 176.300 0.005 0.000 0.966 13 D CA 0.223 54.224 54.000 0.002 0.000 0.864 13 D CB 0.030 40.828 40.800 -0.003 0.000 0.933 13 D HN 0.205 nan 8.370 nan 0.000 0.499 14 N N 1.218 119.924 118.700 0.009 0.000 2.415 14 N HA -0.023 4.717 4.740 0.000 0.000 0.250 14 N C 1.131 176.645 175.510 0.006 0.000 1.127 14 N CA 0.276 53.331 53.050 0.007 0.000 0.945 14 N CB 1.194 39.687 38.487 0.009 0.000 1.196 14 N HN 0.098 nan 8.380 nan 0.000 0.499 15 S N 2.585 118.287 115.700 0.003 0.000 2.365 15 S HA -0.183 4.287 4.470 0.000 0.000 0.225 15 S C 1.629 176.227 174.600 -0.002 0.000 1.039 15 S CA 1.678 59.879 58.200 0.003 0.000 1.033 15 S CB -0.669 62.533 63.200 0.002 0.000 0.887 15 S HN 0.554 nan 8.310 nan 0.000 0.447 16 T N 1.892 116.442 114.554 -0.007 0.000 2.881 16 T HA 0.107 4.457 4.350 0.000 0.000 0.270 16 T C 1.701 176.386 174.700 -0.026 0.000 1.068 16 T CA 1.313 63.403 62.100 -0.016 0.000 1.131 16 T CB -0.300 68.557 68.868 -0.018 0.000 0.871 16 T HN 0.258 nan 8.240 nan 0.000 0.479 17 M N 0.398 119.987 119.600 -0.018 0.000 2.447 17 M HA 0.172 4.652 4.480 0.000 0.000 0.264 17 M C 2.103 178.396 176.300 -0.012 0.000 1.095 17 M CA 0.893 56.179 55.300 -0.025 0.000 1.125 17 M CB -0.593 32.005 32.600 -0.004 0.000 1.389 17 M HN 0.188 nan 8.290 nan 0.000 0.459 18 R N -0.791 119.710 120.500 0.002 0.000 2.093 18 R HA -0.009 4.331 4.340 0.000 0.000 0.224 18 R C 2.211 178.513 176.300 0.003 0.000 1.101 18 R CA 0.704 56.813 56.100 0.015 0.000 0.979 18 R CB -0.187 30.125 30.300 0.020 0.000 0.877 18 R HN 0.299 nan 8.270 nan 0.000 0.441 19 R N 1.041 121.536 120.500 -0.008 0.000 2.096 19 R HA -0.062 4.278 4.340 0.000 0.000 0.235 19 R C 2.152 178.433 176.300 -0.031 0.000 1.127 19 R CA 1.149 57.241 56.100 -0.013 0.000 0.968 19 R CB -0.133 30.158 30.300 -0.015 0.000 0.861 19 R HN 0.147 nan 8.270 nan 0.000 0.440 20 I N -0.195 120.343 120.570 -0.054 0.000 2.113 20 I HA -0.284 3.886 4.170 0.000 0.000 0.238 20 I C 2.185 178.248 176.117 -0.091 0.000 1.070 20 I CA 1.195 62.438 61.300 -0.096 0.000 1.332 20 I CB -0.235 37.671 38.000 -0.157 0.000 1.044 20 I HN 0.019 nan 8.210 nan 0.000 0.402 21 V N 0.787 120.664 119.914 -0.061 0.000 2.287 21 V HA -0.334 3.786 4.120 0.000 0.000 0.248 21 V C 2.600 178.686 176.094 -0.012 0.000 1.053 21 V CA 2.161 64.467 62.300 0.009 0.000 1.027 21 V CB -0.891 30.989 31.823 0.097 0.000 0.646 21 V HN 0.418 nan 8.190 nan 0.000 0.447 22 R N 0.447 120.940 120.500 -0.011 0.000 2.096 22 R HA -0.242 4.098 4.340 0.000 0.000 0.240 22 R C 2.340 178.628 176.300 -0.019 0.000 1.139 22 R CA 2.204 58.296 56.100 -0.013 0.000 0.952 22 R CB -0.522 29.782 30.300 0.006 0.000 0.854 22 R HN 0.648 nan 8.270 nan 0.000 0.436 23 N N 0.328 119.014 118.700 -0.022 0.000 2.244 23 N HA -0.144 4.596 4.740 0.000 0.000 0.183 23 N C 1.811 177.308 175.510 -0.022 0.000 1.016 23 N CA 0.970 54.007 53.050 -0.023 0.000 0.866 23 N CB 0.072 38.540 38.487 -0.031 0.000 0.980 23 N HN 0.282 nan 8.380 nan 0.000 0.430 24 L N 0.687 121.895 121.223 -0.025 0.000 2.072 24 L HA -0.102 4.238 4.340 0.000 0.000 0.205 24 L C 2.429 179.304 176.870 0.008 0.000 1.079 24 L CA 0.619 55.456 54.840 -0.005 0.000 0.752 24 L CB -0.391 41.681 42.059 0.021 0.000 0.906 24 L HN 0.156 nan 8.230 nan 0.000 0.436 25 L N 0.016 121.222 121.223 -0.029 0.000 2.017 25 L HA -0.255 4.085 4.340 0.000 0.000 0.208 25 L C 2.723 179.626 176.870 0.055 0.000 1.073 25 L CA 1.433 56.255 54.840 -0.031 0.000 0.745 25 L CB -0.563 41.356 42.059 -0.233 0.000 0.894 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 K N 0.570 120.979 120.400 0.015 0.000 2.074 26 K HA -0.227 4.093 4.320 0.000 0.000 0.209 26 K C 1.793 178.389 176.600 -0.007 0.000 1.048 26 K CA 1.707 58.000 56.287 0.011 0.000 0.926 26 K CB -0.008 32.494 32.500 0.004 0.000 0.713 26 K HN 0.361 nan 8.250 nan 0.000 0.444 27 E N 0.033 120.230 120.200 -0.005 0.000 2.482 27 E HA -0.057 4.293 4.350 0.000 0.000 0.196 27 E C 1.388 177.975 176.600 -0.021 0.000 1.047 27 E CA 0.307 56.699 56.400 -0.014 0.000 0.869 27 E CB 0.208 29.904 29.700 -0.008 0.000 0.836 27 E HN 0.359 nan 8.360 nan 0.000 0.520 28 L N -0.993 120.224 121.223 -0.011 0.000 2.640 28 L HA 0.226 4.566 4.340 0.000 0.000 0.230 28 L C 1.335 178.052 176.870 -0.256 0.000 1.123 28 L CA 0.336 55.152 54.840 -0.041 0.000 0.900 28 L CB 0.558 42.694 42.059 0.129 0.000 1.146 28 L HN 0.244 nan 8.230 nan 0.000 0.484 29 G N -0.245 108.422 108.800 -0.223 0.000 2.179 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 29 G C 0.007 174.703 174.900 -0.340 0.000 0.990 29 G CA -0.588 44.326 45.100 -0.309 0.000 0.646 29 G HN 0.144 nan 8.290 nan 0.000 0.517 30 F N 2.373 122.299 119.950 -0.040 0.000 2.451 30 F HA 0.423 4.950 4.527 0.000 0.000 0.356 30 F C 1.149 176.933 175.800 -0.027 0.000 1.178 30 F CA -0.895 57.088 58.000 -0.029 0.000 1.210 30 F CB 0.518 39.415 39.000 -0.171 0.000 1.504 30 F HN -0.006 nan 8.300 nan 0.000 0.598 31 N N 1.513 120.298 118.700 0.142 0.000 2.268 31 N HA -0.048 4.692 4.740 0.000 0.000 0.204 31 N C -0.038 175.547 175.510 0.124 0.000 1.124 31 N CA 0.104 53.214 53.050 0.099 0.000 0.838 31 N CB 0.153 38.670 38.487 0.051 0.000 0.994 31 N HN 0.305 nan 8.380 nan 0.000 0.489 32 N N 1.260 120.076 118.700 0.193 0.000 2.699 32 N HA 0.202 4.943 4.740 0.000 0.000 0.232 32 N C -1.393 174.269 175.510 0.253 0.000 1.027 32 N CA -0.127 53.039 53.050 0.193 0.000 0.920 32 N CB 0.573 39.181 38.487 0.203 0.000 1.148 32 N HN -0.249 nan 8.380 nan 0.000 0.509 33 V N 1.208 121.240 119.914 0.195 0.000 2.876 33 V HA 0.540 4.660 4.120 0.000 0.000 0.312 33 V C -0.359 175.850 176.094 0.191 0.000 1.085 33 V CA -0.870 61.562 62.300 0.219 0.000 0.945 33 V CB 2.186 34.091 31.823 0.136 0.000 1.017 33 V HN 0.457 nan 8.190 nan 0.000 0.428 34 E N 1.606 121.947 120.200 0.235 0.000 2.317 34 E HA 0.620 4.970 4.350 0.000 0.000 0.270 34 E C -1.191 175.495 176.600 0.144 0.000 0.885 34 E CA -0.492 56.033 56.400 0.208 0.000 0.760 34 E CB 2.202 32.110 29.700 0.345 0.000 1.227 34 E HN 0.736 nan 8.360 nan 0.000 0.434 35 E N 1.121 121.380 120.200 0.098 0.000 2.227 35 E HA 0.778 5.128 4.350 0.000 0.000 0.268 35 E C -1.251 175.371 176.600 0.037 0.000 0.907 35 E CA -1.276 55.160 56.400 0.060 0.000 0.786 35 E CB 1.992 31.721 29.700 0.048 0.000 1.191 35 E HN 0.497 nan 8.360 nan 0.000 0.411 36 A N 1.427 124.255 122.820 0.014 0.000 2.454 36 A HA 0.324 4.644 4.320 0.000 0.000 0.302 36 A C 0.268 177.851 177.584 -0.001 0.000 1.079 36 A CA -0.576 51.460 52.037 -0.002 0.000 0.731 36 A CB 1.630 20.609 19.000 -0.034 0.000 1.299 36 A HN 0.817 nan 8.150 nan 0.000 0.413 37 E N -0.251 119.947 120.200 -0.003 0.000 2.166 37 E HA 0.057 4.407 4.350 0.000 0.000 0.192 37 E C -0.180 176.413 176.600 -0.011 0.000 0.967 37 E CA 1.294 57.692 56.400 -0.004 0.000 0.840 37 E CB 0.197 29.896 29.700 -0.001 0.000 0.795 37 E HN 0.847 nan 8.360 nan 0.000 0.470 38 D N -3.268 117.120 120.400 -0.020 0.000 2.752 38 D HA 0.228 4.868 4.640 0.000 0.000 0.313 38 D C 0.903 177.179 176.300 -0.040 0.000 1.225 38 D CA -0.279 53.703 54.000 -0.030 0.000 0.976 38 D CB 0.121 40.903 40.800 -0.030 0.000 1.443 38 D HN -0.081 nan 8.370 nan 0.000 0.515 39 G N -0.742 108.026 108.800 -0.053 0.000 2.450 39 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 39 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 39 G C 1.218 176.087 174.900 -0.050 0.000 1.130 39 G CA 1.290 46.354 45.100 -0.060 0.000 0.760 39 G HN 0.303 nan 8.290 nan 0.000 0.557 40 V N 1.010 120.900 119.914 -0.041 0.000 2.407 40 V HA -0.101 4.019 4.120 0.000 0.000 0.245 40 V C 2.434 178.513 176.094 -0.026 0.000 1.041 40 V CA 1.959 64.240 62.300 -0.032 0.000 1.040 40 V CB -0.383 31.425 31.823 -0.026 0.000 0.671 40 V HN 0.375 nan 8.190 nan 0.000 0.455 41 D N 0.798 121.184 120.400 -0.023 0.000 2.117 41 D HA -0.157 4.483 4.640 0.000 0.000 0.197 41 D C 2.117 178.402 176.300 -0.025 0.000 0.987 41 D CA 1.695 55.685 54.000 -0.016 0.000 0.829 41 D CB -0.122 40.671 40.800 -0.011 0.000 0.961 41 D HN 0.345 nan 8.370 nan 0.000 0.460 42 A N 0.284 123.076 122.820 -0.046 0.000 1.865 42 A HA -0.121 4.199 4.320 0.000 0.000 0.217 42 A C 2.538 180.071 177.584 -0.086 0.000 1.191 42 A CA 1.359 53.346 52.037 -0.084 0.000 0.623 42 A CB -0.982 17.963 19.000 -0.092 0.000 0.826 42 A HN 0.375 nan 8.150 nan 0.000 0.444 43 L N -0.455 120.733 121.223 -0.058 0.000 2.083 43 L HA -0.219 4.121 4.340 0.000 0.000 0.209 43 L C 2.476 179.338 176.870 -0.013 0.000 1.083 43 L CA 1.583 56.399 54.840 -0.040 0.000 0.752 43 L CB -0.614 41.426 42.059 -0.032 0.000 0.899 43 L HN 0.568 nan 8.230 nan 0.000 0.433 44 N N -0.190 118.505 118.700 -0.008 0.000 2.348 44 N HA -0.196 4.544 4.740 0.000 0.000 0.185 44 N C 1.697 177.231 175.510 0.040 0.000 1.019 44 N CA 0.946 54.004 53.050 0.013 0.000 0.880 44 N CB 0.205 38.697 38.487 0.009 0.000 0.965 44 N HN 0.387 nan 8.380 nan 0.000 0.437 45 K N 0.231 120.655 120.400 0.040 0.000 2.168 45 K HA 0.081 4.401 4.320 0.000 0.000 0.201 45 K C 1.954 178.697 176.600 0.237 0.000 1.049 45 K CA 0.281 56.645 56.287 0.129 0.000 0.974 45 K CB 0.059 32.614 32.500 0.091 0.000 0.792 45 K HN 0.098 nan 8.250 nan 0.000 0.463 46 L N 1.248 122.521 121.223 0.084 0.000 2.187 46 L HA -0.208 4.132 4.340 0.000 0.000 0.213 46 L C 2.391 179.354 176.870 0.155 0.000 1.100 46 L CA 0.921 55.854 54.840 0.155 0.000 0.765 46 L CB -0.284 41.771 42.059 -0.006 0.000 0.904 46 L HN 0.160 nan 8.230 nan 0.000 0.437 47 Q N -0.018 119.838 119.800 0.094 0.000 2.224 47 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 47 Q C 2.215 178.256 176.000 0.068 0.000 0.970 47 Q CA 1.491 57.332 55.803 0.064 0.000 0.865 47 Q CB -0.154 28.608 28.738 0.039 0.000 0.922 47 Q HN 0.474 nan 8.270 nan 0.000 0.445 48 A N -0.871 122.006 122.820 0.095 0.000 2.067 48 A HA 0.405 4.725 4.320 0.000 0.000 0.217 48 A C 1.089 178.696 177.584 0.039 0.000 1.156 48 A CA 0.991 53.066 52.037 0.064 0.000 0.683 48 A CB -0.702 18.342 19.000 0.074 0.000 0.808 48 A HN 0.463 nan 8.150 nan 0.000 0.455 49 G N -3.057 105.789 108.800 0.076 0.000 2.796 49 G HA2 0.368 4.328 3.960 0.000 0.000 0.571 49 G HA3 0.368 4.328 3.960 0.000 0.000 0.571 49 G C 1.032 175.863 174.900 -0.115 0.000 1.370 49 G CA 0.366 45.483 45.100 0.028 0.000 0.856 49 G HN 2.079 nan 8.290 nan 0.000 0.538 50 G N -2.302 106.422 108.800 -0.126 0.000 2.194 50 G HA2 -0.071 3.889 3.960 0.000 0.000 0.236 50 G HA3 -0.071 3.889 3.960 0.000 0.000 0.236 50 G C 0.409 175.123 174.900 -0.311 0.000 0.987 50 G CA 0.998 45.957 45.100 -0.235 0.000 0.635 50 G HN 1.675 nan 8.290 nan 0.000 0.520 51 Y N 0.278 120.579 120.300 0.001 0.000 2.301 51 Y HA 0.521 5.071 4.550 0.000 0.000 0.325 51 Y C 1.531 177.411 175.900 -0.034 0.000 1.203 51 Y CA 0.623 58.717 58.100 -0.009 0.000 1.255 51 Y CB 1.861 40.317 38.460 -0.006 0.000 1.232 51 Y HN 0.123 nan 8.280 nan 0.000 0.501 52 G N 1.279 110.145 108.800 0.111 0.000 3.146 52 G HA2 0.195 4.155 3.960 0.000 0.000 0.238 52 G HA3 0.195 4.155 3.960 0.000 0.000 0.238 52 G C -0.998 173.888 174.900 -0.025 0.000 1.022 52 G CA 0.201 45.315 45.100 0.023 0.000 0.880 52 G HN 0.382 nan 8.290 nan 0.000 0.533 53 F N 0.410 120.221 119.950 -0.232 0.000 2.654 53 F HA 0.547 5.074 4.527 0.000 0.000 0.314 53 F C -1.392 174.293 175.800 -0.191 0.000 1.116 53 F CA -1.075 56.718 58.000 -0.345 0.000 1.017 53 F CB 1.966 40.417 39.000 -0.915 0.000 1.285 53 F HN -0.109 nan 8.300 nan 0.000 0.448 54 V N 6.141 126.149 119.914 0.156 0.000 2.656 54 V HA 0.588 4.708 4.120 0.000 0.000 0.307 54 V C -0.549 175.701 176.094 0.259 0.000 1.051 54 V CA -0.698 61.680 62.300 0.130 0.000 0.893 54 V CB 2.140 33.942 31.823 -0.035 0.000 0.999 54 V HN 0.560 nan 8.190 nan 0.000 0.426 55 I N 4.197 124.900 120.570 0.221 0.000 2.439 55 I HA 0.556 4.726 4.170 0.000 0.000 0.283 55 I C -0.138 176.036 176.117 0.095 0.000 1.023 55 I CA -0.037 61.369 61.300 0.176 0.000 1.100 55 I CB 1.949 40.046 38.000 0.162 0.000 1.238 55 I HN 0.748 nan 8.210 nan 0.000 0.445 56 S N 2.418 118.160 115.700 0.069 0.000 2.570 56 S HA 0.568 5.038 4.470 0.000 0.000 0.286 56 S C -0.993 173.645 174.600 0.063 0.000 1.099 56 S CA -0.961 57.267 58.200 0.048 0.000 0.913 56 S CB 2.353 65.564 63.200 0.018 0.000 1.085 56 S HN 0.517 nan 8.310 nan 0.000 0.480 57 D N 0.410 120.844 120.400 0.057 0.000 2.329 57 D HA 0.189 4.829 4.640 0.000 0.000 0.246 57 D C 0.730 177.103 176.300 0.121 0.000 1.111 57 D CA -0.495 53.558 54.000 0.089 0.000 0.941 57 D CB 0.511 41.354 40.800 0.072 0.000 1.169 57 D HN 0.668 nan 8.370 nan 0.000 0.441 58 W N 2.323 123.614 121.300 -0.014 0.000 2.378 58 W HA -0.046 4.614 4.660 0.000 0.000 0.313 58 W C 0.180 176.711 176.519 0.019 0.000 1.197 58 W CA 0.456 57.811 57.345 0.016 0.000 1.304 58 W CB 0.138 29.620 29.460 0.037 0.000 1.148 58 W HN 0.331 nan 8.180 nan 0.000 0.494 59 N N 1.365 120.088 118.700 0.037 0.000 2.439 59 N HA 0.236 4.976 4.740 0.000 0.000 0.249 59 N C -1.062 174.421 175.510 -0.046 0.000 1.003 59 N CA 0.313 53.335 53.050 -0.048 0.000 0.942 59 N CB 0.529 39.060 38.487 0.072 0.000 1.115 59 N HN -0.029 nan 8.380 nan 0.000 0.505 60 M N 3.000 122.544 119.600 -0.094 0.000 2.433 60 M HA 0.395 4.875 4.480 0.000 0.000 0.290 60 M C -2.521 173.739 176.300 -0.065 0.000 1.173 60 M CA -1.675 53.587 55.300 -0.063 0.000 0.905 60 M CB 3.209 35.771 32.600 -0.064 0.000 1.692 60 M HN 0.219 nan 8.290 nan 0.000 0.462 61 P HA 0.277 nan 4.420 nan 0.000 0.275 61 P C -0.750 176.526 177.300 -0.041 0.000 1.228 61 P CA 0.398 63.476 63.100 -0.037 0.000 0.786 61 P CB 1.024 32.710 31.700 -0.023 0.000 0.927 62 N N -0.822 117.854 118.700 -0.040 0.000 1.823 62 N HA -0.235 4.505 4.740 0.000 0.000 0.214 62 N C 0.213 175.692 175.510 -0.051 0.000 0.706 62 N CA 1.952 54.979 53.050 -0.038 0.000 4.239 62 N CB -1.104 37.365 38.487 -0.031 0.000 0.705 62 N HN 0.556 nan 8.380 nan 0.000 0.239 63 M N 1.676 121.238 119.600 -0.063 0.000 2.164 63 M HA 0.173 4.653 4.480 0.000 0.000 0.260 63 M C -1.552 174.682 176.300 -0.110 0.000 0.974 63 M CA -0.618 54.634 55.300 -0.081 0.000 1.020 63 M CB 0.925 33.484 32.600 -0.068 0.000 1.903 63 M HN 0.281 nan 8.290 nan 0.000 0.469 64 D N 3.003 123.310 120.400 -0.155 0.000 2.372 64 D HA 0.120 4.760 4.640 0.000 0.000 0.243 64 D C 0.840 176.982 176.300 -0.264 0.000 1.297 64 D CA 0.396 54.259 54.000 -0.229 0.000 0.958 64 D CB 0.915 41.520 40.800 -0.325 0.000 1.114 64 D HN 0.751 nan 8.370 nan 0.000 0.496 65 G N -0.163 108.430 108.800 -0.346 0.000 2.446 65 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 65 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 65 G C 1.543 176.265 174.900 -0.297 0.000 1.168 65 G CA 0.975 45.914 45.100 -0.268 0.000 0.771 65 G HN 0.435 nan 8.290 nan 0.000 0.551 66 L N 0.512 121.386 121.223 -0.582 0.000 2.012 66 L HA -0.060 4.280 4.340 0.000 0.000 0.210 66 L C 2.752 179.516 176.870 -0.177 0.000 1.073 66 L CA 2.007 56.626 54.840 -0.369 0.000 0.748 66 L CB -0.397 41.375 42.059 -0.479 0.000 0.891 66 L HN 0.127 nan 8.230 nan 0.000 0.431 67 E N -0.629 119.458 120.200 -0.187 0.000 2.077 67 E HA -0.232 4.118 4.350 0.000 0.000 0.193 67 E C 2.168 178.716 176.600 -0.087 0.000 0.989 67 E CA 1.423 57.755 56.400 -0.112 0.000 0.800 67 E CB -0.696 28.941 29.700 -0.106 0.000 0.746 67 E HN 0.441 nan 8.360 nan 0.000 0.452 68 L N 1.077 122.241 121.223 -0.099 0.000 1.990 68 L HA -0.200 4.140 4.340 0.000 0.000 0.213 68 L C 2.370 179.207 176.870 -0.055 0.000 1.072 68 L CA 1.538 56.334 54.840 -0.073 0.000 0.755 68 L CB -0.825 41.188 42.059 -0.077 0.000 0.889 68 L HN 0.162 nan 8.230 nan 0.000 0.432 69 L N -0.137 121.057 121.223 -0.048 0.000 1.989 69 L HA -0.243 4.097 4.340 0.000 0.000 0.211 69 L C 2.483 179.340 176.870 -0.022 0.000 1.071 69 L CA 2.016 56.843 54.840 -0.022 0.000 0.749 69 L CB -0.843 41.225 42.059 0.016 0.000 0.890 69 L HN 0.293 nan 8.230 nan 0.000 0.431 70 K N -1.242 119.143 120.400 -0.024 0.000 2.103 70 K HA -0.140 4.180 4.320 0.000 0.000 0.207 70 K C 1.820 178.406 176.600 -0.024 0.000 1.048 70 K CA 1.895 58.171 56.287 -0.019 0.000 0.930 70 K CB -0.357 32.130 32.500 -0.022 0.000 0.716 70 K HN 0.451 nan 8.250 nan 0.000 0.444 71 T N 1.270 115.805 114.554 -0.032 0.000 2.904 71 T HA -0.006 4.344 4.350 0.000 0.000 0.267 71 T C 1.850 176.534 174.700 -0.027 0.000 1.059 71 T CA 0.800 62.883 62.100 -0.029 0.000 1.137 71 T CB -0.058 68.790 68.868 -0.034 0.000 0.879 71 T HN 0.127 nan 8.240 nan 0.000 0.467 72 I N 0.597 121.148 120.570 -0.032 0.000 2.193 72 I HA -0.113 4.057 4.170 0.000 0.000 0.240 72 I C 2.788 178.887 176.117 -0.029 0.000 1.084 72 I CA 0.921 62.200 61.300 -0.034 0.000 1.365 72 I CB -0.229 37.743 38.000 -0.046 0.000 1.064 72 I HN 0.012 nan 8.210 nan 0.000 0.410 73 R N 1.036 121.519 120.500 -0.028 0.000 2.096 73 R HA -0.087 4.253 4.340 0.000 0.000 0.235 73 R C 2.192 178.481 176.300 -0.018 0.000 1.127 73 R CA 1.555 57.641 56.100 -0.024 0.000 0.968 73 R CB -0.903 29.386 30.300 -0.019 0.000 0.861 73 R HN 0.388 nan 8.270 nan 0.000 0.440 74 A N 0.855 123.665 122.820 -0.017 0.000 2.016 74 A HA -0.071 4.249 4.320 0.000 0.000 0.217 74 A C 0.550 178.126 177.584 -0.013 0.000 1.162 74 A CA 0.102 52.131 52.037 -0.014 0.000 0.662 74 A CB -0.236 18.756 19.000 -0.014 0.000 0.812 74 A HN 0.227 nan 8.150 nan 0.000 0.450 75 D N -0.658 119.734 120.400 -0.014 0.000 2.458 75 D HA 0.336 4.976 4.640 0.000 0.000 0.243 75 D C 1.511 177.806 176.300 -0.010 0.000 1.146 75 D CA 0.878 54.871 54.000 -0.011 0.000 0.877 75 D CB 1.020 41.813 40.800 -0.011 0.000 1.176 75 D HN 0.061 nan 8.370 nan 0.000 0.461 76 G N 2.748 111.544 108.800 -0.007 0.000 2.462 76 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 76 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 76 G C 1.123 176.020 174.900 -0.005 0.000 1.121 76 G CA 0.966 46.062 45.100 -0.006 0.000 0.758 76 G HN 0.578 nan 8.290 nan 0.000 0.559 77 A N 0.052 122.870 122.820 -0.004 0.000 1.944 77 A HA 0.403 4.723 4.320 0.000 0.000 0.207 77 A C 2.255 179.836 177.584 -0.005 0.000 1.265 77 A CA 0.648 52.683 52.037 -0.002 0.000 0.712 77 A CB -0.038 18.963 19.000 0.003 0.000 0.915 77 A HN 0.256 nan 8.150 nan 0.000 0.470 78 M N 0.737 120.334 119.600 -0.005 0.000 2.557 78 M HA -0.069 4.411 4.480 0.000 0.000 0.259 78 M C 1.904 178.189 176.300 -0.025 0.000 1.086 78 M CA 0.822 56.115 55.300 -0.011 0.000 1.096 78 M CB -0.409 32.185 32.600 -0.010 0.000 1.424 78 M HN 0.391 nan 8.290 nan 0.000 0.488 79 S N 1.566 117.253 115.700 -0.022 0.000 2.414 79 S HA -0.263 4.208 4.470 0.000 0.000 0.241 79 S C 1.955 176.532 174.600 -0.039 0.000 1.079 79 S CA 1.912 60.096 58.200 -0.028 0.000 1.087 79 S CB -0.426 62.762 63.200 -0.020 0.000 0.927 79 S HN 0.690 nan 8.310 nan 0.000 0.456 80 A N 0.076 122.872 122.820 -0.040 0.000 2.208 80 A HA 0.316 4.636 4.320 0.000 0.000 0.209 80 A C 0.657 178.189 177.584 -0.087 0.000 1.161 80 A CA -0.092 51.913 52.037 -0.053 0.000 0.782 80 A CB -0.215 18.763 19.000 -0.037 0.000 0.816 80 A HN 0.337 nan 8.150 nan 0.000 0.477 81 L N 2.113 123.279 121.223 -0.094 0.000 2.601 81 L HA 0.139 4.479 4.340 0.000 0.000 0.277 81 L C -2.048 174.672 176.870 -0.250 0.000 1.219 81 L CA -1.369 53.382 54.840 -0.148 0.000 0.915 81 L CB 0.173 42.167 42.059 -0.110 0.000 1.160 81 L HN 0.114 nan 8.230 nan 0.000 0.494 82 P HA 0.091 nan 4.420 nan 0.000 0.276 82 P C -1.124 175.736 177.300 -0.734 0.000 1.253 82 P CA -0.102 62.590 63.100 -0.680 0.000 0.766 82 P CB 0.879 31.934 31.700 -1.076 0.000 0.845 83 V N 5.649 125.333 119.914 -0.383 0.000 2.349 83 V HA 0.189 4.309 4.120 0.000 0.000 0.284 83 V C 0.224 176.294 176.094 -0.039 0.000 1.014 83 V CA -0.759 61.442 62.300 -0.165 0.000 0.826 83 V CB 1.380 33.157 31.823 -0.078 0.000 1.009 83 V HN 0.409 nan 8.190 nan 0.000 0.431 84 L N 5.760 127.040 121.223 0.095 0.000 2.276 84 L HA 0.662 5.003 4.340 0.000 0.000 0.286 84 L C -0.187 176.725 176.870 0.071 0.000 1.061 84 L CA 0.005 54.916 54.840 0.119 0.000 0.807 84 L CB 1.288 43.474 42.059 0.211 0.000 1.177 84 L HN 0.719 nan 8.230 nan 0.000 0.429 85 M N 4.776 124.407 119.600 0.053 0.000 2.209 85 M HA 0.483 4.963 4.480 0.000 0.000 0.355 85 M C -0.029 176.152 176.300 -0.199 0.000 1.171 85 M CA 0.026 55.353 55.300 0.044 0.000 1.069 85 M CB 1.279 34.026 32.600 0.246 0.000 1.622 85 M HN 0.816 nan 8.290 nan 0.000 0.459 86 T N 0.726 115.198 114.554 -0.136 0.000 2.937 86 T HA 0.920 5.270 4.350 0.000 0.000 0.283 86 T C -0.259 174.336 174.700 -0.176 0.000 1.012 86 T CA -0.714 61.258 62.100 -0.213 0.000 0.997 86 T CB 1.788 70.650 68.868 -0.010 0.000 1.136 86 T HN 0.762 nan 8.240 nan 0.000 0.551 87 T N -1.812 112.649 114.554 -0.154 0.000 2.886 87 T HA 0.529 4.879 4.350 0.000 0.000 0.341 87 T C 0.335 175.024 174.700 -0.019 0.000 1.839 87 T CA 0.080 62.153 62.100 -0.046 0.000 1.052 87 T CB 0.561 69.355 68.868 -0.124 0.000 1.715 87 T HN 1.033 nan 8.240 nan 0.000 0.504 88 A N 1.575 124.418 122.820 0.039 0.000 1.942 88 A HA 0.293 4.613 4.320 0.000 0.000 0.209 88 A C 1.048 178.654 177.584 0.037 0.000 1.214 88 A CA 0.677 52.738 52.037 0.041 0.000 0.686 88 A CB -0.104 18.925 19.000 0.048 0.000 0.871 88 A HN 0.786 nan 8.150 nan 0.000 0.460 89 E N 1.377 121.606 120.200 0.048 0.000 2.346 89 E HA 0.373 4.723 4.350 0.000 0.000 0.317 89 E C -0.248 176.363 176.600 0.019 0.000 1.404 89 E CA 0.076 56.499 56.400 0.039 0.000 1.534 89 E CB -0.376 29.360 29.700 0.060 0.000 1.309 89 E HN 0.282 nan 8.360 nan 0.000 0.499 90 A N 2.684 125.529 122.820 0.042 0.000 2.798 90 A HA 0.251 4.571 4.320 0.000 0.000 0.316 90 A C 0.796 178.396 177.584 0.027 0.000 1.506 90 A CA -0.545 51.550 52.037 0.097 0.000 1.162 90 A CB 0.257 19.375 19.000 0.196 0.000 1.138 90 A HN 0.296 nan 8.150 nan 0.000 0.532 91 K N 1.770 122.155 120.400 -0.024 0.000 2.312 91 K HA 0.202 4.522 4.320 0.000 0.000 0.206 91 K C 1.171 177.731 176.600 -0.066 0.000 1.121 91 K CA 1.750 58.017 56.287 -0.033 0.000 0.923 91 K CB 0.160 32.647 32.500 -0.021 0.000 1.162 91 K HN 0.624 nan 8.250 nan 0.000 0.478 92 K N -1.967 118.372 120.400 -0.101 0.000 2.780 92 K HA 0.196 4.516 4.320 0.000 0.000 0.285 92 K C 1.423 177.923 176.600 -0.167 0.000 2.287 92 K CA -0.182 56.033 56.287 -0.119 0.000 1.226 92 K CB -0.068 32.388 32.500 -0.073 0.000 2.852 92 K HN -0.102 nan 8.250 nan 0.000 0.573 93 E N 1.349 121.478 120.200 -0.117 0.000 2.149 93 E HA -0.341 4.009 4.350 0.000 0.000 0.215 93 E C 1.488 177.973 176.600 -0.192 0.000 1.055 93 E CA 2.564 58.901 56.400 -0.105 0.000 0.870 93 E CB -0.205 29.473 29.700 -0.036 0.000 0.764 93 E HN 0.349 nan 8.360 nan 0.000 0.463 94 N N 0.454 118.976 118.700 -0.298 0.000 2.011 94 N HA -0.223 4.517 4.740 0.000 0.000 0.199 94 N C 2.035 177.077 175.510 -0.781 0.000 1.047 94 N CA 1.880 54.527 53.050 -0.673 0.000 0.863 94 N CB -0.657 37.337 38.487 -0.823 0.000 1.056 94 N HN 0.337 nan 8.380 nan 0.000 0.427 95 I N 0.899 120.978 120.570 -0.819 0.000 2.151 95 I HA -0.268 3.902 4.170 0.000 0.000 0.243 95 I C 2.025 177.810 176.117 -0.553 0.000 1.080 95 I CA 1.201 61.870 61.300 -1.052 0.000 1.339 95 I CB -0.423 37.084 38.000 -0.821 0.000 1.039 95 I HN 0.075 nan 8.210 nan 0.000 0.409 96 I N 0.846 121.207 120.570 -0.348 0.000 2.394 96 I HA -0.222 3.948 4.170 0.000 0.000 0.251 96 I C 2.730 178.770 176.117 -0.129 0.000 1.136 96 I CA 1.216 62.398 61.300 -0.197 0.000 1.425 96 I CB -0.477 37.443 38.000 -0.134 0.000 1.079 96 I HN 0.184 nan 8.210 nan 0.000 0.425 97 A N 0.616 123.366 122.820 -0.117 0.000 2.016 97 A HA 0.066 4.387 4.320 0.000 0.000 0.217 97 A C 2.514 180.163 177.584 0.107 0.000 1.162 97 A CA 1.339 53.398 52.037 0.036 0.000 0.662 97 A CB -0.517 18.582 19.000 0.166 0.000 0.812 97 A HN 0.390 nan 8.150 nan 0.000 0.450 98 A N 0.132 122.950 122.820 -0.003 0.000 1.872 98 A HA 0.239 4.559 4.320 0.000 0.000 0.214 98 A C 2.509 180.122 177.584 0.048 0.000 1.187 98 A CA 1.832 53.945 52.037 0.128 0.000 0.614 98 A CB -1.088 17.940 19.000 0.047 0.000 0.826 98 A HN 0.950 nan 8.150 nan 0.000 0.442 99 A N -0.683 122.102 122.820 -0.057 0.000 1.865 99 A HA -0.284 4.036 4.320 0.000 0.000 0.217 99 A C 2.227 179.801 177.584 -0.017 0.000 1.191 99 A CA 2.016 54.023 52.037 -0.050 0.000 0.623 99 A CB -0.793 18.149 19.000 -0.097 0.000 0.826 99 A HN 0.642 nan 8.150 nan 0.000 0.444 100 Q N -0.813 118.978 119.800 -0.014 0.000 2.181 100 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 100 Q C 1.888 177.900 176.000 0.021 0.000 0.980 100 Q CA 1.457 57.261 55.803 0.001 0.000 0.862 100 Q CB -0.298 28.442 28.738 0.005 0.000 0.905 100 Q HN 0.631 nan 8.270 nan 0.000 0.429 101 A N -0.603 122.246 122.820 0.048 0.000 2.238 101 A HA 0.273 4.593 4.320 0.000 0.000 0.208 101 A C 1.280 178.886 177.584 0.037 0.000 1.177 101 A CA 0.787 52.857 52.037 0.056 0.000 0.804 101 A CB -0.304 18.757 19.000 0.101 0.000 0.823 101 A HN 0.593 nan 8.150 nan 0.000 0.482 102 G N -1.717 107.098 108.800 0.025 0.000 2.142 102 G HA2 0.134 4.094 3.960 0.000 0.000 0.225 102 G HA3 0.134 4.094 3.960 0.000 0.000 0.225 102 G C 0.333 175.239 174.900 0.009 0.000 1.015 102 G CA 0.197 45.301 45.100 0.007 0.000 0.716 102 G HN 1.546 nan 8.290 nan 0.000 0.508 103 A N 0.023 122.866 122.820 0.038 0.000 2.462 103 A HA 0.686 5.006 4.320 0.000 0.000 0.243 103 A C 1.555 179.145 177.584 0.010 0.000 1.076 103 A CA 1.083 53.151 52.037 0.052 0.000 0.773 103 A CB 0.421 19.498 19.000 0.129 0.000 1.010 103 A HN 1.048 nan 8.150 nan 0.000 0.493 104 S N 0.906 116.592 115.700 -0.024 0.000 2.461 104 S HA 0.328 4.798 4.470 0.000 0.000 0.228 104 S C 0.925 175.514 174.600 -0.017 0.000 1.005 104 S CA 0.736 58.902 58.200 -0.057 0.000 0.942 104 S CB -0.019 63.087 63.200 -0.157 0.000 0.776 104 S HN 1.421 nan 8.310 nan 0.000 0.514 105 G N -0.548 108.269 108.800 0.029 0.000 2.559 105 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 105 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 105 G C -2.358 172.624 174.900 0.135 0.000 1.424 105 G CA -0.660 44.473 45.100 0.055 0.000 0.786 105 G HN 0.073 nan 8.290 nan 0.000 0.485 106 Y N 0.185 120.444 120.300 -0.067 0.000 2.401 106 Y HA 0.552 5.102 4.550 0.000 0.000 0.330 106 Y C -0.459 175.370 175.900 -0.117 0.000 1.071 106 Y CA -0.721 57.329 58.100 -0.083 0.000 1.049 106 Y CB 2.033 40.436 38.460 -0.094 0.000 1.239 106 Y HN 0.678 nan 8.280 nan 0.000 0.437 107 V N 3.629 123.316 119.914 -0.378 0.000 2.864 107 V HA 0.817 4.937 4.120 0.000 0.000 0.314 107 V C -0.845 175.024 176.094 -0.375 0.000 1.073 107 V CA -1.165 60.918 62.300 -0.362 0.000 0.956 107 V CB 1.473 32.915 31.823 -0.634 0.000 1.023 107 V HN 0.493 nan 8.190 nan 0.000 0.435 108 V N 1.941 121.770 119.914 -0.143 0.000 2.483 108 V HA 0.478 4.598 4.120 0.000 0.000 0.295 108 V C 0.065 176.247 176.094 0.147 0.000 1.035 108 V CA -0.816 61.463 62.300 -0.034 0.000 0.896 108 V CB 1.535 33.377 31.823 0.032 0.000 0.986 108 V HN 0.906 nan 8.190 nan 0.000 0.447 109 K N 5.250 125.739 120.400 0.148 0.000 2.205 109 K HA 0.491 4.811 4.320 0.000 0.000 0.279 109 K C -2.228 174.423 176.600 0.085 0.000 1.027 109 K CA -1.150 55.252 56.287 0.191 0.000 0.932 109 K CB 0.959 33.532 32.500 0.120 0.000 1.032 109 K HN 0.557 nan 8.250 nan 0.000 0.466 110 P HA 0.381 nan 4.420 nan 0.000 0.283 110 P C -1.204 176.132 177.300 0.061 0.000 1.278 110 P CA -0.580 62.487 63.100 -0.054 0.000 0.834 110 P CB 0.685 32.316 31.700 -0.115 0.000 1.150 111 F N -2.532 117.403 119.950 -0.025 0.000 2.626 111 F HA 0.692 5.219 4.527 0.000 0.000 0.311 111 F C -0.125 175.663 175.800 -0.020 0.000 1.088 111 F CA -0.957 57.029 58.000 -0.023 0.000 0.949 111 F CB 0.863 39.846 39.000 -0.030 0.000 1.322 111 F HN 0.388 nan 8.300 nan 0.000 0.461 112 T N -1.726 112.920 114.554 0.153 0.000 2.937 112 T HA 0.646 4.996 4.350 0.000 0.000 0.283 112 T C 1.057 175.836 174.700 0.133 0.000 1.012 112 T CA -0.261 61.878 62.100 0.065 0.000 0.997 112 T CB 1.409 70.300 68.868 0.039 0.000 1.136 112 T HN 1.066 nan 8.240 nan 0.000 0.551 113 A N 0.531 123.393 122.820 0.071 0.000 1.948 113 A HA 0.065 4.385 4.320 0.000 0.000 0.220 113 A C 2.566 180.201 177.584 0.086 0.000 1.177 113 A CA 2.235 54.318 52.037 0.077 0.000 0.636 113 A CB -1.612 17.412 19.000 0.040 0.000 0.815 113 A HN 1.227 nan 8.150 nan 0.000 0.449 114 A N -1.300 121.563 122.820 0.071 0.000 1.873 114 A HA -0.068 4.252 4.320 0.000 0.000 0.215 114 A C 2.319 179.944 177.584 0.068 0.000 1.186 114 A CA 2.252 54.327 52.037 0.063 0.000 0.616 114 A CB -1.249 17.780 19.000 0.048 0.000 0.823 114 A HN 0.430 nan 8.150 nan 0.000 0.442 115 T N 0.008 114.613 114.554 0.086 0.000 2.821 115 T HA -0.107 4.243 4.350 0.000 0.000 0.267 115 T C 1.828 176.544 174.700 0.026 0.000 1.046 115 T CA 1.477 63.617 62.100 0.067 0.000 1.139 115 T CB -0.310 68.623 68.868 0.107 0.000 0.871 115 T HN 0.289 nan 8.240 nan 0.000 0.454 116 L N 1.335 122.601 121.223 0.071 0.000 2.027 116 L HA 0.038 4.378 4.340 0.000 0.000 0.206 116 L C 2.470 179.334 176.870 -0.009 0.000 1.074 116 L CA 1.857 56.686 54.840 -0.018 0.000 0.745 116 L CB -0.656 41.460 42.059 0.095 0.000 0.898 116 L HN 0.236 nan 8.230 nan 0.000 0.433 117 E N -0.558 119.677 120.200 0.058 0.000 2.085 117 E HA -0.326 4.024 4.350 0.000 0.000 0.194 117 E C 2.102 178.752 176.600 0.083 0.000 0.994 117 E CA 1.650 58.110 56.400 0.099 0.000 0.801 117 E CB -0.170 29.596 29.700 0.110 0.000 0.743 117 E HN 0.678 nan 8.360 nan 0.000 0.453 118 E N 0.166 120.398 120.200 0.054 0.000 2.058 118 E HA -0.236 4.115 4.350 0.000 0.000 0.194 118 E C 2.043 178.658 176.600 0.026 0.000 0.997 118 E CA 1.207 57.635 56.400 0.046 0.000 0.801 118 E CB 0.122 29.841 29.700 0.032 0.000 0.746 118 E HN 0.047 nan 8.360 nan 0.000 0.450 119 K N 0.459 120.850 120.400 -0.015 0.000 2.026 119 K HA -0.126 4.194 4.320 0.000 0.000 0.208 119 K C 2.348 178.908 176.600 -0.066 0.000 1.048 119 K CA 0.892 57.152 56.287 -0.044 0.000 0.929 119 K CB -0.460 31.983 32.500 -0.095 0.000 0.713 119 K HN 0.302 nan 8.250 nan 0.000 0.439 120 L N 1.241 122.401 121.223 -0.106 0.000 2.012 120 L HA -0.235 4.105 4.340 0.000 0.000 0.210 120 L C 2.141 178.931 176.870 -0.133 0.000 1.073 120 L CA 1.186 55.861 54.840 -0.275 0.000 0.748 120 L CB -0.682 41.263 42.059 -0.190 0.000 0.891 120 L HN 0.192 nan 8.230 nan 0.000 0.431 121 N N 0.412 119.209 118.700 0.161 0.000 2.036 121 N HA -0.225 4.515 4.740 0.000 0.000 0.195 121 N C 1.780 177.405 175.510 0.190 0.000 1.037 121 N CA 1.396 54.616 53.050 0.282 0.000 0.855 121 N CB -0.252 38.353 38.487 0.195 0.000 1.033 121 N HN 0.254 nan 8.380 nan 0.000 0.423 122 K N 0.579 121.034 120.400 0.091 0.000 2.032 122 K HA -0.047 4.273 4.320 0.000 0.000 0.209 122 K C 2.098 178.730 176.600 0.053 0.000 1.048 122 K CA 1.057 57.382 56.287 0.064 0.000 0.927 122 K CB -0.201 32.319 32.500 0.032 0.000 0.712 122 K HN 0.115 nan 8.250 nan 0.000 0.441 123 I N 0.211 120.778 120.570 -0.004 0.000 2.286 123 I HA -0.253 3.917 4.170 0.000 0.000 0.248 123 I C 1.804 177.937 176.117 0.026 0.000 1.115 123 I CA 0.917 62.194 61.300 -0.038 0.000 1.392 123 I CB -0.160 37.787 38.000 -0.088 0.000 1.065 123 I HN 0.097 nan 8.210 nan 0.000 0.418 124 F N 1.183 121.226 119.950 0.156 0.000 2.234 124 F HA -0.142 4.386 4.527 0.000 0.000 0.299 124 F C 2.446 178.298 175.800 0.087 0.000 1.087 124 F CA 1.072 59.156 58.000 0.140 0.000 1.340 124 F CB -0.693 38.408 39.000 0.167 0.000 1.031 124 F HN 0.117 nan 8.300 nan 0.000 0.500 125 E N -0.125 120.225 120.200 0.250 0.000 2.028 125 E HA -0.182 4.168 4.350 0.000 0.000 0.191 125 E C 1.723 178.386 176.600 0.106 0.000 0.988 125 E CA 0.913 57.405 56.400 0.153 0.000 0.799 125 E CB -0.187 29.583 29.700 0.115 0.000 0.755 125 E HN 0.010 nan 8.360 nan 0.000 0.447 126 K N 0.812 121.261 120.400 0.081 0.000 2.633 126 K HA -0.052 4.268 4.320 0.000 0.000 0.193 126 K C 1.493 178.121 176.600 0.045 0.000 1.033 126 K CA 0.465 56.781 56.287 0.048 0.000 0.980 126 K CB -0.172 32.343 32.500 0.025 0.000 0.800 126 K HN 0.149 nan 8.250 nan 0.000 0.493 127 L N -2.016 119.253 121.223 0.075 0.000 2.253 127 L HA 0.169 4.509 4.340 0.000 0.000 0.205 127 L C 1.472 178.374 176.870 0.054 0.000 1.078 127 L CA 0.333 55.212 54.840 0.066 0.000 0.805 127 L CB -0.282 41.846 42.059 0.114 0.000 0.963 127 L HN 0.149 nan 8.230 nan 0.000 0.459 128 G N 0.013 108.851 108.800 0.064 0.000 2.531 128 G HA2 0.510 4.470 3.960 0.000 0.000 0.281 128 G HA3 0.510 4.470 3.960 0.000 0.000 0.281 128 G C -0.219 174.703 174.900 0.036 0.000 1.382 128 G CA -0.633 44.495 45.100 0.047 0.000 1.045 128 G HN -0.007 nan 8.290 nan 0.000 0.533 129 M N 0.000 119.618 119.600 0.029 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.314 55.300 0.024 0.000 0.988 129 M CB 0.000 32.611 32.600 0.018 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411