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 1iz6_1_C DATA FIRST_RESID 2 DATA SEQUENCE GDKTKVQVSK LKPGRYIIID DEPCRIVNIT VSSPGKHGSA KARIEAVGIF DATA SEQUENCE DGKVRSIVKP TSAEVDVPII DKKTAQVIAI TPDTVQIMDM ETYETFEVPI DATA SEQUENCE DTGVADEIRD QLKEGINVEY WETLGRIKIM RIKGE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.911 174.900 0.019 0.000 0.946 2 G CA 0.000 45.113 45.100 0.022 0.000 0.502 3 D N 2.411 122.825 120.400 0.023 0.000 2.934 3 D HA 0.339 4.978 4.640 -0.001 0.000 0.237 3 D C 0.223 176.527 176.300 0.007 0.000 1.158 3 D CA 0.173 54.181 54.000 0.013 0.000 0.971 3 D CB -0.558 40.255 40.800 0.021 0.000 1.123 3 D HN 0.558 nan 8.370 nan 0.000 0.467 4 K N -2.019 118.385 120.400 0.007 0.000 2.536 4 K HA 0.680 5.000 4.320 -0.001 0.000 0.269 4 K C -0.939 175.664 176.600 0.004 0.000 0.965 4 K CA -0.895 55.397 56.287 0.008 0.000 0.860 4 K CB 2.144 34.656 32.500 0.020 0.000 1.423 4 K HN -0.111 nan 8.250 nan 0.000 0.438 5 T N -0.243 114.314 114.554 0.005 0.000 2.754 5 T HA 0.441 4.791 4.350 -0.001 0.000 0.296 5 T C -1.631 173.074 174.700 0.008 0.000 1.205 5 T CA -0.841 61.261 62.100 0.003 0.000 1.009 5 T CB 1.559 70.424 68.868 -0.004 0.000 1.368 5 T HN 0.585 nan 8.240 nan 0.000 0.509 6 K N 1.237 121.641 120.400 0.006 0.000 2.203 6 K HA 0.786 5.106 4.320 -0.001 0.000 0.251 6 K C -1.424 175.180 176.600 0.007 0.000 0.944 6 K CA -0.860 55.432 56.287 0.008 0.000 0.829 6 K CB 2.154 34.658 32.500 0.007 0.000 1.125 6 K HN 0.326 nan 8.250 nan 0.000 0.430 7 V N 1.841 121.760 119.914 0.008 0.000 2.808 7 V HA 0.164 4.284 4.120 -0.001 0.000 0.308 7 V C -0.535 175.562 176.094 0.005 0.000 1.099 7 V CA -1.018 61.286 62.300 0.007 0.000 0.920 7 V CB 1.795 33.624 31.823 0.010 0.000 1.014 7 V HN 0.759 nan 8.190 nan 0.000 0.425 8 Q N 1.870 121.671 119.800 0.002 0.000 2.300 8 Q HA 0.190 4.529 4.340 -0.001 0.000 0.280 8 Q C 0.862 176.862 176.000 -0.000 0.000 1.033 8 Q CA -0.056 55.748 55.803 0.001 0.000 0.903 8 Q CB 1.481 30.219 28.738 -0.000 0.000 1.195 8 Q HN 0.655 nan 8.270 nan 0.000 0.386 9 V N 2.985 122.898 119.914 -0.001 0.000 2.317 9 V HA -0.345 3.774 4.120 -0.001 0.000 0.251 9 V C 2.191 178.281 176.094 -0.006 0.000 1.065 9 V CA 2.341 64.638 62.300 -0.004 0.000 1.049 9 V CB -0.832 30.988 31.823 -0.006 0.000 0.651 9 V HN 0.990 nan 8.190 nan 0.000 0.450 10 S N -0.096 115.600 115.700 -0.006 0.000 2.465 10 S HA -0.214 4.256 4.470 -0.001 0.000 0.241 10 S C 1.661 176.256 174.600 -0.007 0.000 1.000 10 S CA 1.399 59.595 58.200 -0.008 0.000 0.964 10 S CB -0.436 62.760 63.200 -0.006 0.000 0.763 10 S HN 0.711 nan 8.310 nan 0.000 0.512 11 K N 0.429 120.826 120.400 -0.006 0.000 2.404 11 K HA 0.342 4.662 4.320 -0.001 0.000 0.194 11 K C -0.025 176.571 176.600 -0.006 0.000 1.023 11 K CA -0.132 56.152 56.287 -0.005 0.000 1.094 11 K CB 0.006 32.505 32.500 -0.003 0.000 0.841 11 K HN 0.383 nan 8.250 nan 0.000 0.523 12 L N 1.916 123.135 121.223 -0.008 0.000 2.397 12 L HA 0.156 4.495 4.340 -0.001 0.000 0.271 12 L C -0.024 176.835 176.870 -0.019 0.000 1.148 12 L CA 0.126 54.960 54.840 -0.011 0.000 0.825 12 L CB 0.619 42.672 42.059 -0.011 0.000 1.117 12 L HN -0.002 nan 8.230 nan 0.000 0.456 13 K N 2.995 123.379 120.400 -0.026 0.000 2.435 13 K HA 0.505 4.824 4.320 -0.001 0.000 0.251 13 K C -2.602 173.966 176.600 -0.053 0.000 0.954 13 K CA -1.958 54.309 56.287 -0.033 0.000 0.820 13 K CB 1.801 34.286 32.500 -0.025 0.000 1.292 13 K HN 0.204 nan 8.250 nan 0.000 0.436 14 P HA -0.011 nan 4.420 nan 0.000 0.267 14 P C 0.561 177.806 177.300 -0.091 0.000 1.200 14 P CA 0.834 63.890 63.100 -0.073 0.000 0.772 14 P CB 0.542 32.210 31.700 -0.054 0.000 0.855 15 G N 0.740 109.455 108.800 -0.143 0.000 2.258 15 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.233 15 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.233 15 G C 0.564 175.306 174.900 -0.262 0.000 1.006 15 G CA -0.296 44.707 45.100 -0.162 0.000 0.620 15 G HN 0.490 nan 8.290 nan 0.000 0.511 16 R N -0.559 119.803 120.500 -0.229 0.000 2.524 16 R HA 0.709 5.048 4.340 -0.001 0.000 0.236 16 R C -0.343 175.697 176.300 -0.435 0.000 1.240 16 R CA -0.343 55.649 56.100 -0.180 0.000 1.111 16 R CB -0.050 30.232 30.300 -0.030 0.000 1.436 16 R HN 0.269 nan 8.270 nan 0.000 0.573 17 Y N -0.773 119.518 120.300 -0.014 0.000 2.524 17 Y HA 0.614 5.163 4.550 -0.002 0.000 0.344 17 Y C 0.227 176.124 175.900 -0.005 0.000 1.012 17 Y CA -0.763 57.332 58.100 -0.008 0.000 1.068 17 Y CB 1.769 40.222 38.460 -0.012 0.000 1.249 17 Y HN 0.361 nan 8.280 nan 0.000 0.468 18 I N 1.901 122.557 120.570 0.143 0.000 3.006 18 I HA 0.504 4.673 4.170 -0.001 0.000 0.306 18 I C -1.644 174.530 176.117 0.095 0.000 1.250 18 I CA -0.936 60.417 61.300 0.089 0.000 0.996 18 I CB 2.025 40.048 38.000 0.039 0.000 1.261 18 I HN 0.536 nan 8.210 nan 0.000 0.442 19 I N 6.604 127.218 120.570 0.073 0.000 2.331 19 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 19 I C -0.808 175.341 176.117 0.054 0.000 0.998 19 I CA -0.473 60.870 61.300 0.071 0.000 1.267 19 I CB 1.336 39.373 38.000 0.063 0.000 1.386 19 I HN 0.322 nan 8.210 nan 0.000 0.476 20 I N 5.578 126.182 120.570 0.057 0.000 2.512 20 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 20 I C -0.724 175.421 176.117 0.047 0.000 1.069 20 I CA -0.504 60.823 61.300 0.044 0.000 1.056 20 I CB 1.758 39.779 38.000 0.036 0.000 1.229 20 I HN 0.567 nan 8.210 nan 0.000 0.429 21 D N 4.602 125.026 120.400 0.039 0.000 2.723 21 D HA -0.199 4.440 4.640 -0.001 0.000 0.236 21 D C 0.087 176.415 176.300 0.047 0.000 1.138 21 D CA 1.151 55.173 54.000 0.038 0.000 0.676 21 D CB -0.714 40.107 40.800 0.036 0.000 1.069 21 D HN 0.796 nan 8.370 nan 0.000 0.430 22 D N -1.470 118.959 120.400 0.049 0.000 3.059 22 D HA -0.236 4.403 4.640 -0.001 0.000 0.220 22 D C 0.203 176.552 176.300 0.082 0.000 1.169 22 D CA 1.510 55.544 54.000 0.057 0.000 0.902 22 D CB -0.416 40.410 40.800 0.043 0.000 1.116 22 D HN 0.506 nan 8.370 nan 0.000 0.417 23 E N 0.303 120.559 120.200 0.095 0.000 2.171 23 E HA 0.440 4.789 4.350 -0.001 0.000 0.271 23 E C -2.650 174.036 176.600 0.143 0.000 0.916 23 E CA -2.130 54.354 56.400 0.139 0.000 0.774 23 E CB 1.470 31.244 29.700 0.124 0.000 1.128 23 E HN -0.155 nan 8.360 nan 0.000 0.403 24 P HA 0.222 nan 4.420 nan 0.000 0.282 24 P C -0.919 176.471 177.300 0.151 0.000 1.274 24 P CA -0.406 62.791 63.100 0.160 0.000 0.770 24 P CB 0.542 32.335 31.700 0.156 0.000 0.867 25 C N 3.849 123.252 119.300 0.172 0.000 2.563 25 C HA 0.533 4.993 4.460 -0.001 0.000 0.314 25 C C 0.323 175.356 174.990 0.072 0.000 1.199 25 C CA -0.741 58.347 59.018 0.117 0.000 1.564 25 C CB 1.841 29.613 27.740 0.054 0.000 2.173 25 C HN 0.536 nan 8.230 nan 0.000 0.485 26 R N 2.006 122.462 120.500 -0.074 0.000 2.254 26 R HA 0.523 4.862 4.340 -0.001 0.000 0.318 26 R C -0.674 175.475 176.300 -0.252 0.000 1.031 26 R CA -0.330 55.510 56.100 -0.433 0.000 0.905 26 R CB 0.446 30.518 30.300 -0.380 0.000 1.050 26 R HN 0.761 nan 8.270 nan 0.000 0.456 27 I N 5.715 126.122 120.570 -0.271 0.000 2.587 27 I HA -0.086 4.084 4.170 -0.001 0.000 0.284 27 I C 1.510 177.553 176.117 -0.124 0.000 1.134 27 I CA 0.051 61.261 61.300 -0.150 0.000 1.410 27 I CB 1.100 39.025 38.000 -0.125 0.000 1.392 27 I HN 0.560 nan 8.210 nan 0.000 0.545 28 V N 1.569 121.434 119.914 -0.082 0.000 3.645 28 V HA 0.374 4.493 4.120 -0.001 0.000 0.275 28 V C 0.318 176.384 176.094 -0.047 0.000 1.356 28 V CA 0.078 62.340 62.300 -0.063 0.000 1.051 28 V CB -0.147 31.646 31.823 -0.051 0.000 0.828 28 V HN 0.854 nan 8.190 nan 0.000 0.441 29 N N -0.631 118.043 118.700 -0.043 0.000 2.555 29 N HA 0.654 5.393 4.740 -0.001 0.000 0.265 29 N C -1.749 173.743 175.510 -0.031 0.000 1.135 29 N CA -0.509 52.521 53.050 -0.033 0.000 0.925 29 N CB 2.372 40.844 38.487 -0.026 0.000 1.662 29 N HN 0.246 nan 8.380 nan 0.000 0.489 30 I N 1.847 122.401 120.570 -0.027 0.000 2.478 30 I HA 0.342 4.512 4.170 -0.001 0.000 0.287 30 I C -0.790 175.314 176.117 -0.021 0.000 1.042 30 I CA -0.540 60.745 61.300 -0.025 0.000 1.067 30 I CB 2.265 40.250 38.000 -0.026 0.000 1.233 30 I HN 0.390 nan 8.210 nan 0.000 0.431 31 T N 5.509 120.051 114.554 -0.021 0.000 2.786 31 T HA 0.514 4.863 4.350 -0.001 0.000 0.283 31 T C -0.314 174.373 174.700 -0.022 0.000 0.992 31 T CA -0.447 61.642 62.100 -0.019 0.000 0.954 31 T CB 1.830 70.687 68.868 -0.019 0.000 0.934 31 T HN 0.153 nan 8.240 nan 0.000 0.440 32 V N 3.569 123.471 119.914 -0.020 0.000 2.513 32 V HA 0.866 4.986 4.120 -0.001 0.000 0.299 32 V C -0.147 175.934 176.094 -0.023 0.000 1.035 32 V CA -0.689 61.598 62.300 -0.022 0.000 0.889 32 V CB 1.805 33.616 31.823 -0.019 0.000 0.988 32 V HN 1.061 nan 8.190 nan 0.000 0.440 33 S N 2.307 117.989 115.700 -0.030 0.000 2.535 33 S HA 0.563 5.033 4.470 -0.001 0.000 0.272 33 S C -0.910 173.667 174.600 -0.039 0.000 1.149 33 S CA -0.643 57.540 58.200 -0.028 0.000 0.888 33 S CB 2.005 65.188 63.200 -0.029 0.000 1.110 33 S HN 0.464 nan 8.310 nan 0.000 0.463 34 S N 3.374 119.060 115.700 -0.022 0.000 2.426 34 S HA 0.438 4.907 4.470 -0.001 0.000 0.236 34 S C -1.729 172.876 174.600 0.008 0.000 1.368 34 S CA -1.270 56.921 58.200 -0.016 0.000 1.154 34 S CB 0.748 63.949 63.200 0.001 0.000 1.037 34 S HN 0.696 nan 8.310 nan 0.000 0.481 35 P HA -0.192 nan 4.420 nan 0.000 0.225 35 P C 1.022 178.371 177.300 0.082 0.000 1.154 35 P CA 2.079 65.216 63.100 0.063 0.000 0.885 35 P CB 0.086 31.894 31.700 0.180 0.000 0.785 36 G N -2.719 106.134 108.800 0.088 0.000 2.214 36 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.200 36 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.200 36 G C -0.641 174.306 174.900 0.080 0.000 1.126 36 G CA -0.286 44.852 45.100 0.064 0.000 1.284 36 G HN 0.107 nan 8.290 nan 0.000 0.493 37 K N 2.688 123.118 120.400 0.051 0.000 2.360 37 K HA 0.267 4.587 4.320 -0.001 0.000 0.225 37 K C -0.181 176.414 176.600 -0.008 0.000 1.246 37 K CA 0.327 56.625 56.287 0.018 0.000 1.198 37 K CB -1.575 30.914 32.500 -0.017 0.000 1.348 37 K HN 0.582 nan 8.250 nan 0.000 0.232 38 H N -1.806 117.264 119.070 0.000 0.000 2.907 38 H HA 0.379 4.934 4.556 -0.001 0.000 0.361 38 H C 0.433 175.761 175.328 0.000 0.000 1.194 38 H CA -0.356 55.692 56.048 0.000 0.000 1.152 38 H CB 2.141 31.904 29.762 0.000 0.000 1.867 38 H HN 0.358 nan 8.280 nan 0.000 0.561 39 G N 0.020 108.921 108.800 0.168 0.000 3.575 39 G HA2 0.183 4.142 3.960 -0.001 0.000 0.273 39 G HA3 0.183 4.142 3.960 -0.001 0.000 0.273 39 G C -0.390 174.549 174.900 0.066 0.000 1.053 39 G CA 0.068 45.219 45.100 0.085 0.000 0.803 39 G HN 0.303 nan 8.290 nan 0.000 0.528 40 S N -0.733 115.006 115.700 0.065 0.000 2.562 40 S HA 0.624 5.093 4.470 -0.001 0.000 0.274 40 S C -0.300 174.284 174.600 -0.027 0.000 1.160 40 S CA -0.380 57.828 58.200 0.013 0.000 0.933 40 S CB 1.344 64.549 63.200 0.008 0.000 1.100 40 S HN 0.593 nan 8.310 nan 0.000 0.468 41 A N 4.095 126.902 122.820 -0.022 0.000 2.366 41 A HA 0.634 4.953 4.320 -0.001 0.000 0.272 41 A C -0.160 177.396 177.584 -0.046 0.000 1.135 41 A CA -0.083 51.934 52.037 -0.034 0.000 0.804 41 A CB 0.245 19.234 19.000 -0.018 0.000 1.064 41 A HN 0.696 nan 8.150 nan 0.000 0.499 42 K N 0.872 121.234 120.400 -0.063 0.000 2.318 42 K HA 0.694 5.014 4.320 -0.001 0.000 0.249 42 K C -0.718 175.855 176.600 -0.045 0.000 0.942 42 K CA -0.568 55.684 56.287 -0.060 0.000 0.808 42 K CB 2.510 34.956 32.500 -0.089 0.000 1.189 42 K HN 0.749 nan 8.250 nan 0.000 0.428 43 A N 2.185 124.984 122.820 -0.034 0.000 2.343 43 A HA 0.490 4.810 4.320 -0.001 0.000 0.316 43 A C -0.902 176.667 177.584 -0.026 0.000 1.104 43 A CA -0.683 51.338 52.037 -0.028 0.000 0.768 43 A CB 0.921 19.908 19.000 -0.022 0.000 1.213 43 A HN 0.778 nan 8.150 nan 0.000 0.456 44 R N 2.708 123.193 120.500 -0.025 0.000 2.255 44 R HA 0.667 5.006 4.340 -0.001 0.000 0.326 44 R C -1.525 174.764 176.300 -0.019 0.000 0.986 44 R CA -0.313 55.775 56.100 -0.021 0.000 0.847 44 R CB 0.519 30.807 30.300 -0.020 0.000 1.111 44 R HN 0.663 nan 8.270 nan 0.000 0.452 45 I N 3.532 124.092 120.570 -0.017 0.000 2.389 45 I HA 0.279 4.448 4.170 -0.001 0.000 0.288 45 I C -0.575 175.531 176.117 -0.017 0.000 0.999 45 I CA -0.820 60.469 61.300 -0.018 0.000 1.129 45 I CB 2.087 40.076 38.000 -0.017 0.000 1.288 45 I HN 0.551 nan 8.210 nan 0.000 0.444 46 E N 4.752 124.939 120.200 -0.021 0.000 2.191 46 E HA 0.809 5.159 4.350 -0.001 0.000 0.278 46 E C -0.897 175.686 176.600 -0.029 0.000 0.972 46 E CA -0.446 55.942 56.400 -0.020 0.000 0.804 46 E CB 2.001 31.689 29.700 -0.019 0.000 1.110 46 E HN 0.654 nan 8.360 nan 0.000 0.394 47 A N 1.689 124.495 122.820 -0.024 0.000 2.547 47 A HA 0.574 4.893 4.320 -0.001 0.000 0.297 47 A C -1.090 176.482 177.584 -0.020 0.000 1.056 47 A CA -0.854 51.161 52.037 -0.036 0.000 0.688 47 A CB 1.158 20.137 19.000 -0.034 0.000 1.282 47 A HN 0.523 nan 8.150 nan 0.000 0.400 48 V N 0.675 120.571 119.914 -0.029 0.000 2.383 48 V HA 0.763 4.882 4.120 -0.001 0.000 0.275 48 V C 0.726 176.823 176.094 0.005 0.000 1.036 48 V CA -0.012 62.281 62.300 -0.012 0.000 0.889 48 V CB 0.651 32.460 31.823 -0.023 0.000 0.985 48 V HN 1.632 nan 8.190 nan 0.000 0.459 49 G N 3.721 112.535 108.800 0.023 0.000 2.225 49 G HA2 0.206 4.165 3.960 -0.001 0.000 0.245 49 G HA3 0.206 4.165 3.960 -0.001 0.000 0.245 49 G C 0.691 175.584 174.900 -0.013 0.000 1.249 49 G CA -0.189 44.935 45.100 0.041 0.000 0.919 49 G HN 0.888 nan 8.290 nan 0.000 0.486 50 I N 1.807 122.322 120.570 -0.092 0.000 2.286 50 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 50 I C 1.925 177.789 176.117 -0.422 0.000 1.115 50 I CA 1.135 62.260 61.300 -0.292 0.000 1.392 50 I CB -0.164 37.538 38.000 -0.498 0.000 1.065 50 I HN 0.496 nan 8.210 nan 0.000 0.418 51 F N 1.049 121.023 119.950 0.039 0.000 2.188 51 F HA -0.102 4.424 4.527 -0.001 0.000 0.289 51 F C 2.280 178.085 175.800 0.008 0.000 1.082 51 F CA 0.910 58.920 58.000 0.017 0.000 1.282 51 F CB -0.728 38.284 39.000 0.021 0.000 1.060 51 F HN 0.166 nan 8.300 nan 0.000 0.493 52 D N -1.081 119.435 120.400 0.192 0.000 2.333 52 D HA 0.132 4.771 4.640 -0.001 0.000 0.208 52 D C 1.853 178.186 176.300 0.055 0.000 0.984 52 D CA 0.943 55.008 54.000 0.107 0.000 0.873 52 D CB -0.464 40.393 40.800 0.095 0.000 0.935 52 D HN 0.348 nan 8.370 nan 0.000 0.521 53 G N 0.599 109.421 108.800 0.036 0.000 2.148 53 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 53 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 53 G C 0.131 175.038 174.900 0.013 0.000 0.981 53 G CA 0.331 45.437 45.100 0.010 0.000 0.670 53 G HN 0.632 nan 8.290 nan 0.000 0.528 54 K N 0.596 121.012 120.400 0.026 0.000 2.258 54 K HA 0.567 4.886 4.320 -0.001 0.000 0.284 54 K C 0.593 177.203 176.600 0.017 0.000 1.051 54 K CA -0.604 55.696 56.287 0.022 0.000 0.923 54 K CB 1.377 33.895 32.500 0.030 0.000 1.046 54 K HN 0.217 nan 8.250 nan 0.000 0.474 55 V N 5.524 125.443 119.914 0.008 0.000 2.637 55 V HA 0.224 4.344 4.120 -0.001 0.000 0.296 55 V C -0.443 175.656 176.094 0.008 0.000 1.046 55 V CA 0.229 62.531 62.300 0.003 0.000 1.066 55 V CB 0.453 32.274 31.823 -0.003 0.000 0.968 55 V HN 0.846 nan 8.190 nan 0.000 0.483 56 R N 3.965 124.470 120.500 0.008 0.000 2.837 56 R HA 0.679 5.018 4.340 -0.001 0.000 0.271 56 R C -1.191 175.112 176.300 0.005 0.000 0.993 56 R CA -0.561 55.546 56.100 0.012 0.000 0.931 56 R CB 2.165 32.478 30.300 0.022 0.000 1.206 56 R HN 0.684 nan 8.270 nan 0.000 0.474 57 S N 1.090 116.793 115.700 0.005 0.000 2.542 57 S HA 0.728 5.197 4.470 -0.001 0.000 0.293 57 S C -1.232 173.369 174.600 0.003 0.000 1.089 57 S CA -0.678 57.523 58.200 0.001 0.000 0.961 57 S CB 1.089 64.288 63.200 -0.002 0.000 1.062 57 S HN 0.524 nan 8.310 nan 0.000 0.483 58 I N 3.299 123.869 120.570 -0.001 0.000 2.827 58 I HA 0.658 4.827 4.170 -0.001 0.000 0.298 58 I C -1.784 174.329 176.117 -0.006 0.000 1.235 58 I CA -0.709 60.591 61.300 0.000 0.000 1.021 58 I CB 2.056 40.059 38.000 0.005 0.000 1.259 58 I HN 0.473 nan 8.210 nan 0.000 0.427 59 V N 6.702 126.611 119.914 -0.008 0.000 2.487 59 V HA 0.657 4.776 4.120 -0.001 0.000 0.298 59 V C -0.599 175.486 176.094 -0.015 0.000 1.028 59 V CA -0.616 61.675 62.300 -0.015 0.000 0.860 59 V CB 1.683 33.494 31.823 -0.020 0.000 0.991 59 V HN 0.579 nan 8.190 nan 0.000 0.427 60 K N 4.131 124.521 120.400 -0.017 0.000 2.512 60 K HA 0.577 4.897 4.320 -0.001 0.000 0.263 60 K C -3.055 173.533 176.600 -0.021 0.000 0.966 60 K CA -2.189 54.089 56.287 -0.015 0.000 0.851 60 K CB 2.610 35.105 32.500 -0.007 0.000 1.395 60 K HN 0.226 nan 8.250 nan 0.000 0.440 61 P HA 0.023 nan 4.420 nan 0.000 0.271 61 P C 0.764 178.055 177.300 -0.015 0.000 1.216 61 P CA 0.136 63.224 63.100 -0.020 0.000 0.776 61 P CB 0.468 32.161 31.700 -0.012 0.000 0.881 62 T N -2.053 112.492 114.554 -0.016 0.000 3.007 62 T HA -0.129 4.220 4.350 -0.001 0.000 0.270 62 T C 1.452 176.148 174.700 -0.007 0.000 1.107 62 T CA 1.436 63.529 62.100 -0.012 0.000 1.118 62 T CB -0.831 68.029 68.868 -0.013 0.000 0.889 62 T HN 0.411 nan 8.240 nan 0.000 0.506 63 S N 0.859 116.556 115.700 -0.005 0.000 2.528 63 S HA 0.540 5.009 4.470 -0.001 0.000 0.219 63 S C 1.088 175.688 174.600 -0.001 0.000 0.985 63 S CA -0.192 58.007 58.200 -0.002 0.000 0.914 63 S CB -0.396 62.804 63.200 -0.000 0.000 0.776 63 S HN 0.785 nan 8.310 nan 0.000 0.526 64 A N 1.571 124.390 122.820 -0.002 0.000 2.386 64 A HA 0.424 4.744 4.320 -0.001 0.000 0.248 64 A C 0.076 177.661 177.584 0.002 0.000 1.082 64 A CA -0.382 51.656 52.037 0.001 0.000 0.789 64 A CB 0.176 19.176 19.000 0.000 0.000 1.025 64 A HN 0.545 nan 8.150 nan 0.000 0.490 65 E N 0.773 120.975 120.200 0.004 0.000 2.073 65 E HA 0.412 4.762 4.350 -0.001 0.000 0.269 65 E C -0.478 176.126 176.600 0.007 0.000 0.917 65 E CA -0.567 55.836 56.400 0.005 0.000 0.757 65 E CB 1.410 31.113 29.700 0.005 0.000 1.111 65 E HN 0.576 nan 8.360 nan 0.000 0.410 66 V N -0.173 119.747 119.914 0.009 0.000 2.834 66 V HA 0.426 4.546 4.120 -0.001 0.000 0.313 66 V C -0.020 176.084 176.094 0.017 0.000 1.060 66 V CA -1.050 61.258 62.300 0.013 0.000 0.989 66 V CB 1.785 33.616 31.823 0.013 0.000 1.041 66 V HN 0.380 nan 8.190 nan 0.000 0.459 67 D N 1.716 122.129 120.400 0.021 0.000 2.350 67 D HA 0.518 5.157 4.640 -0.001 0.000 0.249 67 D C -0.361 175.960 176.300 0.035 0.000 1.119 67 D CA 0.255 54.270 54.000 0.025 0.000 0.886 67 D CB 1.750 42.566 40.800 0.027 0.000 1.195 67 D HN 0.514 nan 8.370 nan 0.000 0.437 68 V N 4.247 124.183 119.914 0.035 0.000 2.680 68 V HA 0.396 4.516 4.120 -0.001 0.000 0.309 68 V C -2.228 173.890 176.094 0.040 0.000 1.052 68 V CA -1.666 60.665 62.300 0.052 0.000 0.908 68 V CB 2.498 34.351 31.823 0.051 0.000 1.001 68 V HN 0.455 nan 8.190 nan 0.000 0.431 69 P HA 0.366 nan 4.420 nan 0.000 0.282 69 P C -1.197 176.071 177.300 -0.053 0.000 1.249 69 P CA -0.317 62.789 63.100 0.009 0.000 0.806 69 P CB 1.280 32.996 31.700 0.027 0.000 0.984 70 I N 3.984 124.517 120.570 -0.062 0.000 2.312 70 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 70 I C 0.681 176.706 176.117 -0.153 0.000 1.008 70 I CA -0.720 60.517 61.300 -0.105 0.000 1.226 70 I CB 0.408 38.367 38.000 -0.069 0.000 1.371 70 I HN 0.252 nan 8.210 nan 0.000 0.468 71 I N 6.078 126.488 120.570 -0.266 0.000 2.315 71 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 71 I C -0.097 175.807 176.117 -0.355 0.000 1.006 71 I CA -0.280 60.814 61.300 -0.342 0.000 1.265 71 I CB 0.982 38.622 38.000 -0.601 0.000 1.387 71 I HN 0.462 nan 8.210 nan 0.000 0.475 72 D N 6.249 126.480 120.400 -0.281 0.000 2.168 72 D HA 0.344 4.983 4.640 -0.001 0.000 0.246 72 D C -0.652 175.414 176.300 -0.389 0.000 1.050 72 D CA -0.526 53.305 54.000 -0.283 0.000 0.857 72 D CB 1.267 41.958 40.800 -0.182 0.000 1.169 72 D HN 0.333 nan 8.370 nan 0.000 0.453 73 K N 3.018 123.174 120.400 -0.406 0.000 2.339 73 K HA 0.429 4.749 4.320 -0.001 0.000 0.264 73 K C -0.322 176.080 176.600 -0.331 0.000 0.986 73 K CA -0.894 55.159 56.287 -0.389 0.000 0.866 73 K CB 1.324 33.597 32.500 -0.377 0.000 1.103 73 K HN 0.173 nan 8.250 nan 0.000 0.441 74 K N 1.083 121.171 120.400 -0.520 0.000 2.349 74 K HA 0.478 4.797 4.320 -0.001 0.000 0.243 74 K C -0.403 176.102 176.600 -0.157 0.000 1.058 74 K CA -0.791 55.251 56.287 -0.408 0.000 0.871 74 K CB 1.848 34.030 32.500 -0.530 0.000 1.337 74 K HN 0.356 nan 8.250 nan 0.000 0.469 75 T N 0.697 115.307 114.554 0.092 0.000 2.823 75 T HA 0.709 5.059 4.350 -0.001 0.000 0.279 75 T C -0.858 174.033 174.700 0.318 0.000 0.998 75 T CA -0.598 61.619 62.100 0.195 0.000 0.994 75 T CB 1.461 70.381 68.868 0.088 0.000 0.960 75 T HN 0.615 nan 8.240 nan 0.000 0.448 76 A N 2.759 125.742 122.820 0.272 0.000 2.556 76 A HA 0.793 5.113 4.320 -0.001 0.000 0.294 76 A C -1.151 176.476 177.584 0.071 0.000 1.091 76 A CA -0.843 51.279 52.037 0.140 0.000 0.704 76 A CB 1.845 20.841 19.000 -0.008 0.000 1.300 76 A HN 0.672 nan 8.150 nan 0.000 0.406 77 Q N 0.476 120.296 119.800 0.033 0.000 2.282 77 Q HA 0.586 4.926 4.340 -0.001 0.000 0.260 77 Q C -1.215 174.796 176.000 0.018 0.000 0.964 77 Q CA -0.587 55.232 55.803 0.026 0.000 0.880 77 Q CB 1.805 30.556 28.738 0.021 0.000 1.286 77 Q HN 0.600 nan 8.270 nan 0.000 0.445 78 V N 6.492 126.416 119.914 0.018 0.000 2.446 78 V HA -0.018 4.102 4.120 -0.001 0.000 0.276 78 V C 0.996 177.097 176.094 0.012 0.000 1.030 78 V CA 0.684 62.991 62.300 0.012 0.000 1.033 78 V CB 0.144 31.974 31.823 0.012 0.000 0.993 78 V HN 0.844 nan 8.190 nan 0.000 0.477 79 I N 3.685 124.261 120.570 0.010 0.000 2.385 79 I HA 0.289 4.458 4.170 -0.001 0.000 0.244 79 I C 1.061 177.183 176.117 0.007 0.000 1.089 79 I CA 1.066 62.371 61.300 0.009 0.000 1.410 79 I CB 0.062 38.065 38.000 0.005 0.000 1.117 79 I HN 0.679 nan 8.210 nan 0.000 0.429 80 A N 0.775 123.598 122.820 0.006 0.000 2.574 80 A HA 0.796 5.115 4.320 -0.001 0.000 0.297 80 A C -1.149 176.438 177.584 0.005 0.000 1.062 80 A CA -0.364 51.676 52.037 0.005 0.000 0.686 80 A CB 1.536 20.538 19.000 0.003 0.000 1.285 80 A HN 0.093 nan 8.150 nan 0.000 0.403 81 I N 1.106 121.678 120.570 0.004 0.000 2.533 81 I HA 0.525 4.694 4.170 -0.001 0.000 0.290 81 I C -0.203 175.916 176.117 0.003 0.000 1.056 81 I CA -0.335 60.967 61.300 0.004 0.000 1.057 81 I CB 2.665 40.667 38.000 0.003 0.000 1.240 81 I HN 0.635 nan 8.210 nan 0.000 0.423 82 T N 5.460 120.015 114.554 0.002 0.000 2.930 82 T HA 0.347 4.697 4.350 -0.001 0.000 0.290 82 T C -2.087 172.614 174.700 0.002 0.000 1.052 82 T CA -1.261 60.840 62.100 0.002 0.000 1.017 82 T CB 2.380 71.249 68.868 0.001 0.000 1.137 82 T HN 0.298 nan 8.240 nan 0.000 0.511 83 P HA 0.055 nan 4.420 nan 0.000 0.226 83 P C -0.019 177.282 177.300 0.001 0.000 1.153 83 P CA 0.963 64.064 63.100 0.001 0.000 0.777 83 P CB 0.221 31.922 31.700 0.001 0.000 0.794 84 D N -2.579 117.822 120.400 0.002 0.000 2.423 84 D HA 0.029 4.668 4.640 -0.001 0.000 0.212 84 D C 0.641 176.943 176.300 0.003 0.000 1.060 84 D CA 0.649 54.650 54.000 0.002 0.000 0.872 84 D CB 0.191 40.991 40.800 0.001 0.000 1.012 84 D HN 0.184 nan 8.370 nan 0.000 0.503 85 T N -2.330 112.226 114.554 0.003 0.000 2.865 85 T HA 0.664 5.013 4.350 -0.001 0.000 0.294 85 T C -1.201 173.502 174.700 0.005 0.000 1.119 85 T CA -0.967 61.135 62.100 0.004 0.000 1.007 85 T CB 2.127 70.996 68.868 0.003 0.000 1.225 85 T HN -0.145 nan 8.240 nan 0.000 0.515 86 V N 0.577 120.496 119.914 0.007 0.000 2.760 86 V HA 0.674 4.793 4.120 -0.001 0.000 0.309 86 V C -1.489 174.613 176.094 0.013 0.000 1.077 86 V CA -0.545 61.759 62.300 0.008 0.000 0.910 86 V CB 1.851 33.678 31.823 0.006 0.000 1.008 86 V HN 1.172 nan 8.190 nan 0.000 0.424 87 Q N 5.797 125.605 119.800 0.012 0.000 2.333 87 Q HA 0.721 5.060 4.340 -0.001 0.000 0.267 87 Q C -1.167 174.843 176.000 0.016 0.000 1.012 87 Q CA -0.691 55.123 55.803 0.017 0.000 0.824 87 Q CB 1.998 30.740 28.738 0.007 0.000 1.290 87 Q HN 0.898 nan 8.270 nan 0.000 0.449 88 I N 0.121 120.710 120.570 0.031 0.000 3.042 88 I HA 0.673 4.842 4.170 -0.001 0.000 0.310 88 I C -1.476 174.658 176.117 0.027 0.000 1.117 88 I CA -1.279 60.033 61.300 0.020 0.000 1.003 88 I CB 2.616 40.606 38.000 -0.018 0.000 1.228 88 I HN 0.693 nan 8.210 nan 0.000 0.443 89 M N 3.518 123.120 119.600 0.003 0.000 2.327 89 M HA 0.331 4.810 4.480 -0.001 0.000 0.298 89 M C -1.279 175.015 176.300 -0.009 0.000 1.065 89 M CA -0.515 54.766 55.300 -0.032 0.000 0.916 89 M CB 1.804 34.395 32.600 -0.016 0.000 1.630 89 M HN 0.779 nan 8.290 nan 0.000 0.442 90 D N 4.097 124.510 120.400 0.021 0.000 2.417 90 D HA 0.011 4.650 4.640 -0.001 0.000 0.250 90 D C 0.567 176.777 176.300 -0.149 0.000 1.166 90 D CA 0.091 54.151 54.000 0.099 0.000 0.881 90 D CB 1.147 42.103 40.800 0.260 0.000 1.164 90 D HN 0.763 nan 8.370 nan 0.000 0.467 91 M N 3.153 122.676 119.600 -0.127 0.000 2.460 91 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 91 M C 1.415 177.419 176.300 -0.494 0.000 1.071 91 M CA 1.193 56.321 55.300 -0.285 0.000 1.096 91 M CB 0.144 32.683 32.600 -0.101 0.000 1.408 91 M HN 0.374 nan 8.290 nan 0.000 0.463 92 E N -1.918 118.080 120.200 -0.337 0.000 2.290 92 E HA 0.125 4.474 4.350 -0.001 0.000 0.199 92 E C 1.863 178.358 176.600 -0.175 0.000 0.912 92 E CA 1.515 57.775 56.400 -0.233 0.000 0.924 92 E CB -0.137 29.530 29.700 -0.054 0.000 0.901 92 E HN 0.554 nan 8.360 nan 0.000 0.487 93 T N -3.096 111.385 114.554 -0.123 0.000 3.023 93 T HA 0.038 4.388 4.350 -0.001 0.000 0.253 93 T C 0.476 175.277 174.700 0.169 0.000 1.038 93 T CA -0.218 61.929 62.100 0.079 0.000 0.962 93 T CB -0.234 68.688 68.868 0.091 0.000 1.018 93 T HN 0.068 nan 8.240 nan 0.000 0.521 94 Y N 0.841 121.150 120.300 0.015 0.000 4.753 94 Y HA -0.206 4.343 4.550 -0.001 0.000 0.232 94 Y C 0.407 176.241 175.900 -0.109 0.000 1.029 94 Y CA 0.134 58.216 58.100 -0.030 0.000 1.996 94 Y CB -2.743 35.702 38.460 -0.026 0.000 1.602 94 Y HN 0.395 nan 8.280 nan 0.000 0.621 95 E N 0.104 120.253 120.200 -0.085 0.000 2.398 95 E HA 0.305 4.654 4.350 -0.001 0.000 0.263 95 E C 0.327 176.584 176.600 -0.571 0.000 1.046 95 E CA 0.481 56.683 56.400 -0.331 0.000 0.908 95 E CB 0.544 29.961 29.700 -0.471 0.000 0.963 95 E HN 0.084 nan 8.360 nan 0.000 0.431 96 T N 2.917 117.131 114.554 -0.566 0.000 2.794 96 T HA 0.505 4.855 4.350 -0.001 0.000 0.280 96 T C -0.932 173.402 174.700 -0.610 0.000 0.987 96 T CA -0.521 61.301 62.100 -0.463 0.000 0.993 96 T CB 0.219 68.969 68.868 -0.197 0.000 0.939 96 T HN 0.205 nan 8.240 nan 0.000 0.449 97 F N 1.478 121.370 119.950 -0.097 0.000 2.520 97 F HA 0.550 5.076 4.527 -0.001 0.000 0.322 97 F C 0.475 176.228 175.800 -0.079 0.000 1.103 97 F CA -1.047 56.896 58.000 -0.095 0.000 0.926 97 F CB 1.717 40.627 39.000 -0.149 0.000 1.154 97 F HN 0.425 nan 8.300 nan 0.000 0.453 98 E N 2.932 123.201 120.200 0.115 0.000 2.199 98 E HA 0.702 5.051 4.350 -0.001 0.000 0.265 98 E C -1.590 175.036 176.600 0.043 0.000 0.882 98 E CA -0.783 55.650 56.400 0.054 0.000 0.759 98 E CB 2.041 31.753 29.700 0.021 0.000 1.148 98 E HN 0.574 nan 8.360 nan 0.000 0.412 99 V N 0.873 120.802 119.914 0.026 0.000 3.130 99 V HA 0.700 4.819 4.120 -0.001 0.000 0.310 99 V C -2.834 173.263 176.094 0.004 0.000 1.158 99 V CA -2.726 59.578 62.300 0.007 0.000 1.029 99 V CB 1.540 33.366 31.823 0.005 0.000 1.057 99 V HN 0.555 nan 8.190 nan 0.000 0.436 100 P HA 0.433 nan 4.420 nan 0.000 0.271 100 P C 0.986 178.293 177.300 0.011 0.000 1.216 100 P CA -0.060 63.042 63.100 0.003 0.000 0.771 100 P CB 0.669 32.370 31.700 0.001 0.000 0.864 101 I N 1.799 122.374 120.570 0.009 0.000 2.454 101 I HA -0.238 3.931 4.170 -0.001 0.000 0.254 101 I C 1.728 177.852 176.117 0.011 0.000 1.156 101 I CA 1.572 62.877 61.300 0.008 0.000 1.433 101 I CB -0.358 37.644 38.000 0.004 0.000 1.082 101 I HN 0.481 nan 8.210 nan 0.000 0.432 102 D N 0.226 120.635 120.400 0.015 0.000 2.106 102 D HA -0.168 4.471 4.640 -0.001 0.000 0.203 102 D C 1.981 178.302 176.300 0.035 0.000 0.977 102 D CA 2.112 56.123 54.000 0.018 0.000 0.844 102 D CB -0.978 39.832 40.800 0.016 0.000 1.002 102 D HN 0.302 nan 8.370 nan 0.000 0.461 103 T N -2.904 111.681 114.554 0.051 0.000 3.023 103 T HA 0.161 4.511 4.350 -0.001 0.000 0.266 103 T C 1.976 176.771 174.700 0.158 0.000 1.093 103 T CA 0.839 63.001 62.100 0.104 0.000 1.129 103 T CB -0.560 68.369 68.868 0.101 0.000 0.899 103 T HN 0.267 nan 8.240 nan 0.000 0.491 104 G N 0.618 109.475 108.800 0.095 0.000 3.141 104 G HA2 0.466 4.426 3.960 -0.001 0.000 0.218 104 G HA3 0.466 4.426 3.960 -0.001 0.000 0.218 104 G C -0.141 174.795 174.900 0.060 0.000 1.170 104 G CA -0.210 44.953 45.100 0.104 0.000 0.769 104 G HN 0.486 nan 8.290 nan 0.000 0.546 105 V N 0.309 120.241 119.914 0.030 0.000 2.733 105 V HA 0.663 4.782 4.120 -0.001 0.000 0.306 105 V C 0.160 176.231 176.094 -0.040 0.000 1.084 105 V CA -1.454 60.839 62.300 -0.012 0.000 0.905 105 V CB 1.446 33.263 31.823 -0.009 0.000 1.010 105 V HN 0.291 nan 8.190 nan 0.000 0.424 106 A N 2.286 125.055 122.820 -0.086 0.000 2.520 106 A HA 0.218 4.538 4.320 -0.001 0.000 0.245 106 A C 1.147 178.692 177.584 -0.065 0.000 1.072 106 A CA 0.011 51.985 52.037 -0.105 0.000 0.761 106 A CB -0.063 18.843 19.000 -0.158 0.000 1.004 106 A HN 0.916 nan 8.150 nan 0.000 0.499 107 D N 2.085 122.453 120.400 -0.053 0.000 2.133 107 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 107 D C 1.392 177.671 176.300 -0.035 0.000 0.997 107 D CA 2.066 56.045 54.000 -0.035 0.000 0.840 107 D CB -0.062 40.720 40.800 -0.030 0.000 0.947 107 D HN 0.853 nan 8.370 nan 0.000 0.452 108 E N -0.494 119.680 120.200 -0.044 0.000 2.409 108 E HA -0.089 4.260 4.350 -0.001 0.000 0.198 108 E C 1.430 178.009 176.600 -0.035 0.000 1.024 108 E CA 0.253 56.630 56.400 -0.038 0.000 0.861 108 E CB 0.223 29.897 29.700 -0.044 0.000 0.788 108 E HN 0.234 nan 8.360 nan 0.000 0.521 109 I N -0.493 120.053 120.570 -0.040 0.000 4.288 109 I HA 0.023 4.192 4.170 -0.001 0.000 0.331 109 I C 1.928 178.031 176.117 -0.023 0.000 1.322 109 I CA -0.001 61.279 61.300 -0.033 0.000 1.149 109 I CB 0.231 38.205 38.000 -0.045 0.000 1.112 109 I HN -0.148 nan 8.210 nan 0.000 0.403 110 R N 1.329 121.816 120.500 -0.023 0.000 2.103 110 R HA -0.205 4.135 4.340 -0.001 0.000 0.242 110 R C 1.202 177.496 176.300 -0.010 0.000 1.142 110 R CA 2.286 58.377 56.100 -0.015 0.000 0.960 110 R CB -0.253 30.039 30.300 -0.013 0.000 0.858 110 R HN 0.396 nan 8.270 nan 0.000 0.439 111 D N -0.310 120.084 120.400 -0.010 0.000 2.378 111 D HA -0.128 4.512 4.640 -0.001 0.000 0.227 111 D C 0.813 177.110 176.300 -0.005 0.000 1.012 111 D CA 0.628 54.624 54.000 -0.006 0.000 0.905 111 D CB 0.008 40.804 40.800 -0.006 0.000 0.895 111 D HN 0.500 nan 8.370 nan 0.000 0.532 112 Q N 0.124 119.921 119.800 -0.006 0.000 2.282 112 Q HA 0.236 4.576 4.340 -0.001 0.000 0.206 112 Q C 0.399 176.398 176.000 -0.001 0.000 0.878 112 Q CA -0.175 55.626 55.803 -0.003 0.000 0.944 112 Q CB 0.964 29.699 28.738 -0.004 0.000 1.100 112 Q HN 0.253 nan 8.270 nan 0.000 0.509 113 L N 2.208 123.430 121.223 -0.001 0.000 2.361 113 L HA 0.190 4.529 4.340 -0.001 0.000 0.278 113 L C -0.069 176.802 176.870 0.003 0.000 1.113 113 L CA 0.489 55.330 54.840 0.002 0.000 0.849 113 L CB 0.303 42.363 42.059 0.000 0.000 1.155 113 L HN -0.063 nan 8.230 nan 0.000 0.452 114 K N 3.432 123.835 120.400 0.005 0.000 2.468 114 K HA 0.361 4.681 4.320 -0.001 0.000 0.252 114 K C -0.910 175.695 176.600 0.008 0.000 0.932 114 K CA -0.917 55.373 56.287 0.006 0.000 0.794 114 K CB 2.486 34.989 32.500 0.006 0.000 1.241 114 K HN 0.450 nan 8.250 nan 0.000 0.428 115 E N 0.133 120.337 120.200 0.008 0.000 2.452 115 E HA 0.018 4.367 4.350 -0.001 0.000 0.261 115 E C 0.863 177.469 176.600 0.011 0.000 0.987 115 E CA 1.339 57.745 56.400 0.009 0.000 0.926 115 E CB 0.412 30.116 29.700 0.008 0.000 0.934 115 E HN 0.881 nan 8.360 nan 0.000 0.452 116 G N 2.895 111.704 108.800 0.014 0.000 2.258 116 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.233 116 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.233 116 G C 0.487 175.397 174.900 0.017 0.000 1.006 116 G CA 0.166 45.275 45.100 0.016 0.000 0.620 116 G HN 0.642 nan 8.290 nan 0.000 0.511 117 I N -0.520 120.060 120.570 0.017 0.000 2.823 117 I HA 0.572 4.742 4.170 -0.001 0.000 0.290 117 I C -0.204 175.928 176.117 0.025 0.000 1.091 117 I CA -0.851 60.460 61.300 0.019 0.000 1.365 117 I CB 0.568 38.578 38.000 0.016 0.000 1.427 117 I HN -0.011 nan 8.210 nan 0.000 0.583 118 N N 3.515 122.232 118.700 0.029 0.000 2.443 118 N HA 0.590 5.330 4.740 -0.001 0.000 0.295 118 N C -0.603 174.937 175.510 0.049 0.000 1.076 118 N CA -0.392 52.682 53.050 0.041 0.000 0.919 118 N CB 2.359 40.869 38.487 0.039 0.000 1.176 118 N HN 0.653 nan 8.380 nan 0.000 0.487 119 V N -1.782 118.176 119.914 0.073 0.000 3.130 119 V HA 0.554 4.674 4.120 -0.001 0.000 0.310 119 V C -0.313 175.864 176.094 0.140 0.000 1.158 119 V CA -1.020 61.330 62.300 0.083 0.000 1.029 119 V CB 2.258 34.123 31.823 0.069 0.000 1.057 119 V HN 0.659 nan 8.190 nan 0.000 0.436 120 E N 1.708 121.983 120.200 0.125 0.000 2.174 120 E HA 0.525 4.874 4.350 -0.001 0.000 0.282 120 E C -1.643 175.079 176.600 0.204 0.000 0.992 120 E CA -0.648 55.842 56.400 0.150 0.000 0.803 120 E CB 1.365 31.138 29.700 0.121 0.000 1.090 120 E HN 0.854 nan 8.360 nan 0.000 0.396 121 Y N 2.263 122.617 120.300 0.089 0.000 2.524 121 Y HA 0.688 5.238 4.550 -0.000 0.000 0.344 121 Y C -1.516 174.538 175.900 0.257 0.000 1.012 121 Y CA -1.437 56.702 58.100 0.066 0.000 1.068 121 Y CB 0.796 39.224 38.460 -0.053 0.000 1.249 121 Y HN 0.338 nan 8.280 nan 0.000 0.468 122 W N 2.130 123.373 121.300 -0.096 0.000 2.551 122 W HA 0.574 5.234 4.660 0.000 0.000 0.330 122 W C -0.447 176.024 176.519 -0.081 0.000 1.063 122 W CA -1.053 56.178 57.345 -0.189 0.000 1.222 122 W CB 1.777 31.152 29.460 -0.142 0.000 1.349 122 W HN 0.590 nan 8.180 nan 0.000 0.536 123 E N 1.730 121.965 120.200 0.059 0.000 2.234 123 E HA 0.505 4.854 4.350 -0.001 0.000 0.266 123 E C -1.473 175.167 176.600 0.065 0.000 0.877 123 E CA -0.182 56.273 56.400 0.091 0.000 0.758 123 E CB 2.394 32.127 29.700 0.054 0.000 1.170 123 E HN 0.371 nan 8.360 nan 0.000 0.415 124 T N 4.428 119.069 114.554 0.145 0.000 3.097 124 T HA 0.319 4.668 4.350 -0.001 0.000 0.332 124 T C -0.016 174.776 174.700 0.153 0.000 1.269 124 T CA -0.388 61.774 62.100 0.104 0.000 1.076 124 T CB 0.151 69.049 68.868 0.051 0.000 1.209 124 T HN 0.633 nan 8.240 nan 0.000 0.474 125 L N 3.435 124.715 121.223 0.095 0.000 3.843 125 L HA -0.263 4.076 4.340 -0.001 0.000 0.411 125 L C 1.396 178.306 176.870 0.067 0.000 1.205 125 L CA 0.785 55.675 54.840 0.083 0.000 0.945 125 L CB -2.063 40.060 42.059 0.107 0.000 1.929 125 L HN 1.275 nan 8.230 nan 0.000 0.934 126 G N -0.767 108.080 108.800 0.078 0.000 2.212 126 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.266 126 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.266 126 G C 0.425 175.364 174.900 0.064 0.000 0.978 126 G CA 0.804 45.953 45.100 0.081 0.000 0.632 126 G HN 0.510 nan 8.290 nan 0.000 0.537 127 R N 0.024 120.540 120.500 0.026 0.000 2.598 127 R HA 0.751 5.090 4.340 -0.001 0.000 0.279 127 R C 0.445 176.783 176.300 0.064 0.000 0.984 127 R CA -0.331 55.711 56.100 -0.096 0.000 0.999 127 R CB 1.339 31.326 30.300 -0.521 0.000 1.114 127 R HN 0.593 nan 8.270 nan 0.000 0.493 128 I N -2.047 118.534 120.570 0.017 0.000 2.846 128 I HA 0.656 4.825 4.170 -0.001 0.000 0.307 128 I C -1.061 175.225 176.117 0.283 0.000 1.053 128 I CA -0.899 60.477 61.300 0.128 0.000 1.050 128 I CB 2.232 40.111 38.000 -0.201 0.000 1.239 128 I HN 0.406 nan 8.210 nan 0.000 0.439 129 K N 4.553 125.117 120.400 0.274 0.000 2.535 129 K HA 0.587 4.907 4.320 -0.001 0.000 0.250 129 K C -1.661 174.964 176.600 0.041 0.000 0.948 129 K CA -0.512 55.874 56.287 0.166 0.000 0.796 129 K CB 1.743 34.291 32.500 0.079 0.000 1.216 129 K HN 0.760 nan 8.250 nan 0.000 0.432 130 I N 6.145 126.719 120.570 0.005 0.000 2.396 130 I HA 0.054 4.223 4.170 -0.001 0.000 0.289 130 I C 0.899 176.943 176.117 -0.121 0.000 1.056 130 I CA -0.315 60.980 61.300 -0.008 0.000 1.365 130 I CB 0.968 38.968 38.000 0.000 0.000 1.407 130 I HN 0.654 nan 8.210 nan 0.000 0.509 131 M N 5.160 124.645 119.600 -0.192 0.000 2.657 131 M HA 0.254 4.734 4.480 -0.001 0.000 0.262 131 M C 0.671 176.870 176.300 -0.170 0.000 1.213 131 M CA 1.020 56.123 55.300 -0.329 0.000 1.182 131 M CB -0.188 31.967 32.600 -0.741 0.000 1.303 131 M HN 0.472 nan 8.290 nan 0.000 0.501 132 R N -0.427 120.031 120.500 -0.070 0.000 2.774 132 R HA 0.604 4.943 4.340 -0.001 0.000 0.272 132 R C -0.862 175.442 176.300 0.007 0.000 1.000 132 R CA -0.892 55.194 56.100 -0.024 0.000 0.906 132 R CB 2.357 32.660 30.300 0.006 0.000 1.227 132 R HN -0.068 nan 8.270 nan 0.000 0.468 133 I N 2.100 122.674 120.570 0.007 0.000 2.713 133 I HA 0.285 4.455 4.170 -0.001 0.000 0.300 133 I C 0.731 176.862 176.117 0.024 0.000 1.009 133 I CA 0.051 61.360 61.300 0.015 0.000 1.305 133 I CB 0.578 38.583 38.000 0.008 0.000 1.430 133 I HN 0.607 nan 8.210 nan 0.000 0.546 134 K N 1.398 121.814 120.400 0.027 0.000 1.129 134 K HA -0.160 4.160 4.320 -0.001 0.000 0.768 134 K C 0.117 176.741 176.600 0.040 0.000 1.987 134 K CA 0.668 56.972 56.287 0.029 0.000 1.235 134 K CB -1.515 30.999 32.500 0.023 0.000 2.286 134 K HN 0.931 nan 8.250 nan 0.000 0.408 135 G N -0.053 108.770 108.800 0.039 0.000 3.354 135 G HA2 0.645 4.604 3.960 -0.001 0.000 0.174 135 G HA3 0.645 4.604 3.960 -0.001 0.000 0.174 135 G C -1.324 173.598 174.900 0.036 0.000 1.140 135 G CA 0.505 45.633 45.100 0.047 0.000 0.897 135 G HN 0.795 nan 8.290 nan 0.000 0.685 136 E N 0.000 120.217 120.200 0.029 0.000 2.725 136 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 136 E CA 0.000 56.410 56.400 0.016 0.000 0.976 136 E CB 0.000 29.707 29.700 0.012 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440