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 1m9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 0.586 120.518 119.914 0.030 0.000 2.283 2 V HA -0.087 4.033 4.120 -0.000 0.000 0.243 2 V C 0.975 177.095 176.094 0.044 0.000 1.039 2 V CA 1.530 63.852 62.300 0.035 0.000 1.016 2 V CB -0.193 31.653 31.823 0.038 0.000 0.650 2 V HN 0.609 nan 8.190 nan 0.000 0.449 3 N N 1.226 119.957 118.700 0.052 0.000 2.406 3 N HA 0.302 5.042 4.740 -0.000 0.000 0.251 3 N C -2.587 172.941 175.510 0.029 0.000 1.069 3 N CA -1.449 51.633 53.050 0.052 0.000 0.947 3 N CB 0.892 39.427 38.487 0.079 0.000 1.111 3 N HN 0.301 nan 8.380 nan 0.000 0.497 4 P HA 0.218 nan 4.420 nan 0.000 0.274 4 P C -0.482 176.832 177.300 0.024 0.000 1.237 4 P CA -0.257 62.862 63.100 0.031 0.000 0.793 4 P CB 0.750 32.475 31.700 0.042 0.000 0.977 5 T N 0.668 115.248 114.554 0.044 0.000 2.786 5 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 5 T C -0.126 174.640 174.700 0.111 0.000 0.992 5 T CA -0.436 61.698 62.100 0.057 0.000 0.954 5 T CB 0.731 69.629 68.868 0.050 0.000 0.934 5 T HN 0.347 nan 8.240 nan 0.000 0.440 6 V N 1.595 121.596 119.914 0.145 0.000 3.046 6 V HA 1.003 5.123 4.120 -0.000 0.000 0.316 6 V C -1.096 175.123 176.094 0.208 0.000 1.104 6 V CA -1.383 61.011 62.300 0.156 0.000 1.006 6 V CB 1.700 33.596 31.823 0.122 0.000 1.058 6 V HN 0.778 nan 8.190 nan 0.000 0.440 7 F N 0.826 120.859 119.950 0.137 0.000 2.576 7 F HA 0.918 5.445 4.527 0.000 0.000 0.313 7 F C -1.831 174.189 175.800 0.367 0.000 1.078 7 F CA -1.461 56.612 58.000 0.121 0.000 0.921 7 F CB 1.806 40.851 39.000 0.074 0.000 1.232 7 F HN 0.426 nan 8.300 nan 0.000 0.459 8 F N 1.784 121.909 119.950 0.291 0.000 2.482 8 F HA 0.411 4.938 4.527 0.000 0.000 0.331 8 F C -0.449 175.556 175.800 0.341 0.000 1.115 8 F CA -1.480 56.676 58.000 0.260 0.000 0.955 8 F CB 1.560 40.766 39.000 0.343 0.000 1.136 8 F HN 0.456 nan 8.300 nan 0.000 0.452 9 D N 4.034 124.731 120.400 0.495 0.000 2.373 9 D HA 0.309 4.949 4.640 -0.000 0.000 0.227 9 D C -0.048 176.391 176.300 0.231 0.000 1.091 9 D CA -0.074 54.120 54.000 0.324 0.000 0.840 9 D CB 1.484 42.453 40.800 0.282 0.000 1.060 9 D HN 0.090 nan 8.370 nan 0.000 0.502 10 I N 1.741 122.429 120.570 0.197 0.000 2.385 10 I HA 0.524 4.694 4.170 -0.000 0.000 0.294 10 I C 0.502 176.670 176.117 0.085 0.000 0.988 10 I CA -0.849 60.544 61.300 0.154 0.000 1.265 10 I CB 1.040 39.122 38.000 0.137 0.000 1.388 10 I HN 0.253 nan 8.210 nan 0.000 0.480 11 A N 6.131 128.984 122.820 0.055 0.000 2.435 11 A HA 0.783 5.103 4.320 -0.000 0.000 0.304 11 A C -1.125 176.428 177.584 -0.051 0.000 1.064 11 A CA -0.510 51.533 52.037 0.010 0.000 0.727 11 A CB 1.799 20.812 19.000 0.020 0.000 1.284 11 A HN 0.368 nan 8.150 nan 0.000 0.415 12 V N 2.449 122.296 119.914 -0.112 0.000 2.350 12 V HA 0.354 4.474 4.120 -0.000 0.000 0.285 12 V C -0.500 175.495 176.094 -0.165 0.000 1.014 12 V CA -0.279 61.871 62.300 -0.250 0.000 0.831 12 V CB 0.895 32.472 31.823 -0.409 0.000 1.000 12 V HN 0.995 nan 8.190 nan 0.000 0.433 13 D N 4.619 124.939 120.400 -0.132 0.000 2.701 13 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 13 D C 1.365 177.639 176.300 -0.043 0.000 1.155 13 D CA 1.922 55.879 54.000 -0.072 0.000 0.649 13 D CB -0.998 39.764 40.800 -0.063 0.000 1.050 13 D HN 1.325 nan 8.370 nan 0.000 0.425 14 G N -1.079 107.701 108.800 -0.034 0.000 2.268 14 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 14 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 14 G C 0.071 174.966 174.900 -0.008 0.000 1.010 14 G CA 0.280 45.371 45.100 -0.014 0.000 0.618 14 G HN 0.384 nan 8.290 nan 0.000 0.516 15 E N 2.524 122.714 120.200 -0.017 0.000 2.229 15 E HA 0.347 4.697 4.350 -0.000 0.000 0.283 15 E C -2.229 174.371 176.600 0.000 0.000 1.030 15 E CA -1.820 54.577 56.400 -0.005 0.000 0.836 15 E CB 1.334 31.032 29.700 -0.003 0.000 1.068 15 E HN 0.290 nan 8.360 nan 0.000 0.401 16 P HA -0.100 nan 4.420 nan 0.000 0.261 16 P C 0.284 177.602 177.300 0.029 0.000 1.183 16 P CA 0.143 63.259 63.100 0.027 0.000 0.761 16 P CB 0.791 32.508 31.700 0.028 0.000 0.785 17 L N 3.865 125.110 121.223 0.037 0.000 2.347 17 L HA 0.534 4.874 4.340 -0.000 0.000 0.196 17 L C 0.872 177.772 176.870 0.050 0.000 1.072 17 L CA 1.924 56.792 54.840 0.046 0.000 0.817 17 L CB -0.380 41.706 42.059 0.045 0.000 1.029 17 L HN 0.645 nan 8.230 nan 0.000 0.478 18 G N -0.720 108.115 108.800 0.059 0.000 2.321 18 G HA2 0.271 4.231 3.960 -0.000 0.000 0.296 18 G HA3 0.271 4.231 3.960 -0.000 0.000 0.296 18 G C -1.644 173.302 174.900 0.078 0.000 1.287 18 G CA -0.679 44.453 45.100 0.053 0.000 0.846 18 G HN 0.228 nan 8.290 nan 0.000 0.508 19 R N -0.492 120.042 120.500 0.055 0.000 2.407 19 R HA 0.698 5.038 4.340 -0.000 0.000 0.303 19 R C -1.028 175.287 176.300 0.025 0.000 0.981 19 R CA -0.461 55.687 56.100 0.081 0.000 0.905 19 R CB 1.671 31.988 30.300 0.030 0.000 1.099 19 R HN 0.409 nan 8.270 nan 0.000 0.459 20 V N 3.758 123.691 119.914 0.031 0.000 2.448 20 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 20 V C -0.366 175.499 176.094 -0.382 0.000 1.025 20 V CA -0.774 61.396 62.300 -0.217 0.000 0.859 20 V CB 1.518 33.196 31.823 -0.241 0.000 0.988 20 V HN 0.963 nan 8.190 nan 0.000 0.431 21 S N 4.144 119.544 115.700 -0.501 0.000 2.537 21 S HA 0.899 5.369 4.470 -0.000 0.000 0.301 21 S C -1.105 173.075 174.600 -0.700 0.000 1.092 21 S CA -0.546 57.400 58.200 -0.423 0.000 1.048 21 S CB 1.519 64.643 63.200 -0.127 0.000 1.053 21 S HN 0.364 nan 8.310 nan 0.000 0.501 22 F N 0.096 119.949 119.950 -0.163 0.000 2.588 22 F HA 0.509 5.036 4.527 0.000 0.000 0.310 22 F C 0.126 175.786 175.800 -0.234 0.000 1.082 22 F CA -0.855 56.991 58.000 -0.256 0.000 0.929 22 F CB 1.882 40.654 39.000 -0.381 0.000 1.254 22 F HN 0.741 nan 8.300 nan 0.000 0.455 23 E N 3.180 123.300 120.200 -0.133 0.000 2.227 23 E HA 0.495 4.845 4.350 -0.000 0.000 0.282 23 E C -1.474 174.835 176.600 -0.484 0.000 1.015 23 E CA -0.452 55.809 56.400 -0.231 0.000 0.823 23 E CB 0.901 30.471 29.700 -0.217 0.000 1.081 23 E HN 0.606 nan 8.360 nan 0.000 0.396 24 L N 4.975 125.998 121.223 -0.333 0.000 2.282 24 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 24 L C -0.532 176.178 176.870 -0.267 0.000 1.033 24 L CA -0.911 53.718 54.840 -0.352 0.000 0.807 24 L CB 0.702 42.718 42.059 -0.073 0.000 1.209 24 L HN 0.633 nan 8.230 nan 0.000 0.423 25 F N 2.224 122.177 119.950 0.006 0.000 2.661 25 F HA 0.198 4.725 4.527 -0.000 0.000 0.356 25 F C 1.409 177.229 175.800 0.034 0.000 1.244 25 F CA -0.447 57.558 58.000 0.008 0.000 1.290 25 F CB -0.266 38.726 39.000 -0.014 0.000 1.677 25 F HN 0.589 nan 8.300 nan 0.000 0.649 26 A N 0.814 123.731 122.820 0.162 0.000 2.019 26 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 26 A C 2.019 179.663 177.584 0.101 0.000 1.164 26 A CA 1.621 53.725 52.037 0.113 0.000 0.644 26 A CB -0.505 18.540 19.000 0.076 0.000 0.805 26 A HN 0.573 nan 8.150 nan 0.000 0.449 27 D N -0.992 119.477 120.400 0.114 0.000 2.371 27 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 27 D C 1.255 177.588 176.300 0.054 0.000 0.986 27 D CA 0.868 54.912 54.000 0.072 0.000 0.899 27 D CB 0.011 40.849 40.800 0.064 0.000 0.902 27 D HN 0.301 nan 8.370 nan 0.000 0.530 28 K N -0.152 120.294 120.400 0.076 0.000 2.474 28 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 28 K C 0.557 177.188 176.600 0.051 0.000 1.248 28 K CA 0.480 56.791 56.287 0.040 0.000 0.946 28 K CB 1.868 34.375 32.500 0.011 0.000 1.102 28 K HN 0.217 nan 8.250 nan 0.000 0.541 29 V N -0.127 119.843 119.914 0.093 0.000 2.464 29 V HA 0.302 4.422 4.120 -0.000 0.000 0.255 29 V C -2.395 173.747 176.094 0.080 0.000 0.946 29 V CA -1.493 60.855 62.300 0.080 0.000 0.988 29 V CB 1.381 33.272 31.823 0.113 0.000 1.210 29 V HN -0.200 nan 8.190 nan 0.000 0.523 30 P HA -0.159 nan 4.420 nan 0.000 0.215 30 P C 1.555 178.872 177.300 0.028 0.000 1.153 30 P CA 1.656 64.780 63.100 0.040 0.000 0.853 30 P CB 0.463 32.175 31.700 0.019 0.000 0.788 31 K N -0.838 119.560 120.400 -0.004 0.000 2.097 31 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 31 K C 1.810 178.401 176.600 -0.015 0.000 1.050 31 K CA 1.581 57.837 56.287 -0.050 0.000 0.938 31 K CB -0.362 32.026 32.500 -0.187 0.000 0.718 31 K HN 0.021 nan 8.250 nan 0.000 0.442 32 T N 0.417 114.997 114.554 0.043 0.000 2.809 32 T HA -0.000 4.350 4.350 -0.000 0.000 0.260 32 T C 1.864 176.504 174.700 -0.100 0.000 1.039 32 T CA 1.016 63.134 62.100 0.029 0.000 1.141 32 T CB -0.209 68.660 68.868 0.001 0.000 0.869 32 T HN 0.357 nan 8.240 nan 0.000 0.437 33 A N 1.727 124.563 122.820 0.026 0.000 1.883 33 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 33 A C 2.209 179.850 177.584 0.094 0.000 1.186 33 A CA 2.075 54.179 52.037 0.112 0.000 0.624 33 A CB -0.686 18.389 19.000 0.125 0.000 0.822 33 A HN 0.467 nan 8.150 nan 0.000 0.444 34 E N 0.550 120.781 120.200 0.052 0.000 2.085 34 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 34 E C 1.810 178.384 176.600 -0.044 0.000 0.994 34 E CA 1.729 58.141 56.400 0.020 0.000 0.801 34 E CB -0.448 29.269 29.700 0.027 0.000 0.743 34 E HN 0.625 nan 8.360 nan 0.000 0.453 35 N N -0.764 117.889 118.700 -0.078 0.000 2.036 35 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 35 N C 1.628 177.129 175.510 -0.016 0.000 1.037 35 N CA 1.759 54.712 53.050 -0.163 0.000 0.855 35 N CB -0.563 37.854 38.487 -0.117 0.000 1.033 35 N HN 0.295 nan 8.380 nan 0.000 0.423 36 F N 1.058 120.969 119.950 -0.066 0.000 2.146 36 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 36 F C 2.594 178.423 175.800 0.049 0.000 1.096 36 F CA 1.085 59.125 58.000 0.067 0.000 1.275 36 F CB -0.259 38.816 39.000 0.125 0.000 1.008 36 F HN 0.007 nan 8.300 nan 0.000 0.480 37 R N 0.407 121.024 120.500 0.195 0.000 2.082 37 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 37 R C 2.322 178.568 176.300 -0.090 0.000 1.136 37 R CA 1.658 57.796 56.100 0.063 0.000 0.935 37 R CB -0.817 29.515 30.300 0.052 0.000 0.842 37 R HN 0.355 nan 8.270 nan 0.000 0.430 38 A N 0.736 123.470 122.820 -0.143 0.000 2.015 38 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 38 A C 2.188 179.556 177.584 -0.359 0.000 1.163 38 A CA 0.964 52.858 52.037 -0.238 0.000 0.646 38 A CB -0.348 18.491 19.000 -0.268 0.000 0.806 38 A HN 0.355 nan 8.150 nan 0.000 0.448 39 L N -0.591 120.380 121.223 -0.421 0.000 2.217 39 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 39 L C 2.546 179.045 176.870 -0.619 0.000 1.107 39 L CA 1.144 55.568 54.840 -0.693 0.000 0.783 39 L CB -0.179 41.278 42.059 -1.004 0.000 0.919 39 L HN 0.289 nan 8.230 nan 0.000 0.442 40 S N -1.049 114.451 115.700 -0.334 0.000 2.436 40 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 40 S C 2.037 176.525 174.600 -0.187 0.000 1.014 40 S CA 1.464 59.585 58.200 -0.132 0.000 0.950 40 S CB -0.125 63.021 63.200 -0.090 0.000 0.784 40 S HN 0.608 nan 8.310 nan 0.000 0.504 41 T N -1.516 112.916 114.554 -0.203 0.000 3.035 41 T HA 0.332 4.682 4.350 -0.000 0.000 0.259 41 T C 1.630 176.217 174.700 -0.188 0.000 1.078 41 T CA 0.938 62.939 62.100 -0.165 0.000 1.132 41 T CB -0.224 68.565 68.868 -0.132 0.000 0.900 41 T HN 0.534 nan 8.240 nan 0.000 0.480 42 G N 2.312 110.949 108.800 -0.271 0.000 2.143 42 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.249 42 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.249 42 G C 0.624 175.347 174.900 -0.295 0.000 0.981 42 G CA 0.500 45.419 45.100 -0.300 0.000 0.665 42 G HN 0.777 nan 8.290 nan 0.000 0.528 43 E N -0.279 119.752 120.200 -0.281 0.000 2.418 43 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 43 E C 1.676 178.101 176.600 -0.291 0.000 1.026 43 E CA 0.780 57.040 56.400 -0.234 0.000 0.862 43 E CB -0.063 29.527 29.700 -0.184 0.000 0.799 43 E HN 0.296 nan 8.360 nan 0.000 0.518 44 K N -0.017 120.105 120.400 -0.463 0.000 2.374 44 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 44 K C 1.163 177.441 176.600 -0.538 0.000 1.023 44 K CA 0.668 56.629 56.287 -0.543 0.000 1.103 44 K CB 1.076 33.081 32.500 -0.826 0.000 0.848 44 K HN 0.365 nan 8.250 nan 0.000 0.528 45 G N 1.475 110.004 108.800 -0.452 0.000 2.179 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 45 G C -0.011 174.829 174.900 -0.100 0.000 0.990 45 G CA 0.200 45.174 45.100 -0.210 0.000 0.646 45 G HN 0.307 nan 8.290 nan 0.000 0.517 46 F N -2.470 117.335 119.950 -0.242 0.000 2.711 46 F HA 0.877 5.404 4.527 0.000 0.000 0.313 46 F C 0.598 176.022 175.800 -0.627 0.000 1.141 46 F CA -0.590 57.187 58.000 -0.370 0.000 0.941 46 F CB 0.931 39.763 39.000 -0.280 0.000 1.349 46 F HN 1.294 nan 8.300 nan 0.000 0.464 47 G N 0.036 108.364 108.800 -0.786 0.000 2.366 47 G HA2 0.018 3.978 3.960 -0.000 0.000 0.190 47 G HA3 0.018 3.978 3.960 -0.000 0.000 0.190 47 G C -0.943 173.419 174.900 -0.898 0.000 1.299 47 G CA -0.170 44.190 45.100 -1.232 0.000 1.056 47 G HN 0.670 nan 8.290 nan 0.000 0.468 48 Y N 1.122 121.167 120.300 -0.424 0.000 2.420 48 Y HA 0.304 4.854 4.550 -0.000 0.000 0.292 48 Y C 1.912 177.672 175.900 -0.233 0.000 1.119 48 Y CA 0.772 58.710 58.100 -0.270 0.000 1.229 48 Y CB -0.108 38.147 38.460 -0.342 0.000 1.026 48 Y HN 0.350 nan 8.280 nan 0.000 0.554 49 K N 0.659 121.016 120.400 -0.072 0.000 2.440 49 K HA 0.090 4.410 4.320 -0.000 0.000 0.275 49 K C 1.081 177.672 176.600 -0.016 0.000 1.082 49 K CA 1.192 57.444 56.287 -0.057 0.000 1.135 49 K CB -0.496 31.965 32.500 -0.065 0.000 0.864 49 K HN 0.591 nan 8.250 nan 0.000 0.479 50 G N 2.222 111.026 108.800 0.007 0.000 2.234 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 50 G C 0.102 175.053 174.900 0.085 0.000 0.997 50 G CA 0.223 45.348 45.100 0.042 0.000 0.623 50 G HN 0.825 nan 8.290 nan 0.000 0.514 51 S N -0.280 115.484 115.700 0.106 0.000 2.617 51 S HA 0.641 5.111 4.470 -0.000 0.000 0.259 51 S C 0.692 175.343 174.600 0.085 0.000 1.301 51 S CA 0.232 58.528 58.200 0.160 0.000 0.984 51 S CB 1.577 64.889 63.200 0.187 0.000 0.954 51 S HN 1.951 nan 8.310 nan 0.000 0.572 52 C N -0.563 118.798 119.300 0.101 0.000 2.889 52 C HA 0.811 5.271 4.460 -0.000 0.000 0.307 52 C C -0.805 174.199 174.990 0.022 0.000 1.251 52 C CA -1.363 57.724 59.018 0.114 0.000 1.593 52 C CB -0.246 27.580 27.740 0.143 0.000 2.104 52 C HN 0.728 nan 8.230 nan 0.000 0.476 53 F N 3.261 123.246 119.950 0.058 0.000 2.434 53 F HA 0.286 4.813 4.527 0.000 0.000 0.358 53 F C 2.079 177.893 175.800 0.023 0.000 1.136 53 F CA 0.115 58.121 58.000 0.011 0.000 1.157 53 F CB 0.227 39.239 39.000 0.021 0.000 1.167 53 F HN 0.828 nan 8.300 nan 0.000 0.539 54 H N 2.612 121.733 119.070 0.086 0.000 2.525 54 H HA 0.147 4.703 4.556 0.000 0.000 0.275 54 H C 0.384 175.771 175.328 0.098 0.000 0.984 54 H CA 0.256 56.353 56.048 0.083 0.000 1.264 54 H CB 0.382 30.168 29.762 0.040 0.000 1.432 54 H HN 0.469 nan 8.280 nan 0.000 0.549 55 R N 1.080 121.270 120.500 -0.516 0.000 2.473 55 R HA 0.473 4.813 4.340 -0.000 0.000 0.303 55 R C -1.637 174.619 176.300 -0.073 0.000 1.002 55 R CA -0.444 55.486 56.100 -0.283 0.000 0.884 55 R CB 1.003 31.061 30.300 -0.403 0.000 1.173 55 R HN 0.140 nan 8.270 nan 0.000 0.464 56 I N 6.858 127.442 120.570 0.023 0.000 2.468 56 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 56 I C -0.559 175.606 176.117 0.080 0.000 1.038 56 I CA -0.733 60.607 61.300 0.066 0.000 1.083 56 I CB 2.037 40.092 38.000 0.091 0.000 1.223 56 I HN 0.522 nan 8.210 nan 0.000 0.443 57 I N 8.169 128.801 120.570 0.104 0.000 2.390 57 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 57 I C -2.324 173.884 176.117 0.152 0.000 1.016 57 I CA -1.983 59.406 61.300 0.148 0.000 1.151 57 I CB 1.583 39.737 38.000 0.256 0.000 1.293 57 I HN 0.186 nan 8.210 nan 0.000 0.458 58 P HA 0.083 nan 4.420 nan 0.000 0.268 58 P C 0.923 178.296 177.300 0.121 0.000 1.205 58 P CA 0.516 63.668 63.100 0.086 0.000 0.771 58 P CB 0.714 32.441 31.700 0.045 0.000 0.858 59 G N 1.057 109.930 108.800 0.121 0.000 2.168 59 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 59 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 59 G C 0.241 175.305 174.900 0.273 0.000 0.977 59 G CA 0.391 45.583 45.100 0.153 0.000 0.659 59 G HN 0.521 nan 8.290 nan 0.000 0.533 60 F N 0.141 120.138 119.950 0.079 0.000 2.102 60 F HA 0.712 5.239 4.527 -0.000 0.000 0.245 60 F C 0.496 176.346 175.800 0.083 0.000 1.049 60 F CA 1.419 59.477 58.000 0.096 0.000 1.227 60 F CB 0.260 39.318 39.000 0.096 0.000 1.527 60 F HN 0.503 nan 8.300 nan 0.000 0.624 61 M N -0.363 119.141 119.600 -0.160 0.000 2.790 61 M HA 0.473 4.953 4.480 -0.000 0.000 0.272 61 M C -2.033 174.242 176.300 -0.041 0.000 1.168 61 M CA -1.058 54.127 55.300 -0.192 0.000 0.829 61 M CB 1.691 34.028 32.600 -0.438 0.000 1.675 61 M HN -0.062 nan 8.290 nan 0.000 0.505 62 C N 1.571 120.918 119.300 0.077 0.000 2.298 62 C HA 0.783 5.243 4.460 -0.000 0.000 0.323 62 C C -0.500 174.694 174.990 0.340 0.000 1.284 62 C CA -0.309 58.811 59.018 0.171 0.000 1.577 62 C CB 0.904 28.696 27.740 0.088 0.000 2.249 62 C HN 0.869 nan 8.230 nan 0.000 0.497 63 Q N 1.928 121.860 119.800 0.220 0.000 2.312 63 Q HA 0.700 5.040 4.340 -0.000 0.000 0.263 63 Q C -0.071 175.767 176.000 -0.269 0.000 0.995 63 Q CA -0.086 55.712 55.803 -0.009 0.000 0.853 63 Q CB 1.772 30.423 28.738 -0.146 0.000 1.300 63 Q HN 0.974 nan 8.270 nan 0.000 0.448 64 G N -0.037 108.286 108.800 -0.796 0.000 2.782 64 G HA2 0.567 4.527 3.960 -0.000 0.000 0.304 64 G HA3 0.567 4.527 3.960 -0.000 0.000 0.304 64 G C 0.085 174.395 174.900 -0.982 0.000 1.315 64 G CA -0.198 44.208 45.100 -1.156 0.000 0.791 64 G HN 1.130 nan 8.290 nan 0.000 0.519 65 G N -0.704 107.732 108.800 -0.606 0.000 2.175 65 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 65 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 65 G C 0.255 175.223 174.900 0.114 0.000 0.982 65 G CA 0.727 45.864 45.100 0.062 0.000 0.641 65 G HN 0.955 nan 8.290 nan 0.000 0.527 66 D N 1.012 121.362 120.400 -0.084 0.000 2.551 66 D HA 0.370 5.010 4.640 -0.000 0.000 0.223 66 D C 1.529 177.645 176.300 -0.307 0.000 1.144 66 D CA -0.767 53.080 54.000 -0.255 0.000 1.025 66 D CB -0.854 39.742 40.800 -0.341 0.000 1.085 66 D HN 0.391 nan 8.370 nan 0.000 0.506 67 F N 0.678 120.533 119.950 -0.159 0.000 2.811 67 F HA 0.124 4.651 4.527 -0.000 0.000 0.301 67 F C 1.698 177.259 175.800 -0.400 0.000 1.151 67 F CA 0.428 58.300 58.000 -0.212 0.000 1.412 67 F CB -0.559 38.434 39.000 -0.012 0.000 1.113 67 F HN 0.124 nan 8.300 nan 0.000 0.579 68 T N -2.813 111.369 114.554 -0.621 0.000 3.042 68 T HA 0.235 4.585 4.350 -0.000 0.000 0.245 68 T C 1.692 176.140 174.700 -0.419 0.000 1.029 68 T CA -0.029 61.819 62.100 -0.419 0.000 1.120 68 T CB 0.039 68.664 68.868 -0.404 0.000 0.917 68 T HN 0.213 nan 8.240 nan 0.000 0.467 69 R N 0.061 120.269 120.500 -0.488 0.000 2.469 69 R HA 0.233 4.573 4.340 -0.000 0.000 0.250 69 R C 0.064 176.265 176.300 -0.165 0.000 0.909 69 R CA 0.239 56.191 56.100 -0.248 0.000 1.050 69 R CB -0.232 29.960 30.300 -0.181 0.000 1.256 69 R HN 0.575 nan 8.270 nan 0.000 0.550 70 H N 0.753 119.734 119.070 -0.148 0.000 2.958 70 H HA -0.149 4.407 4.556 -0.000 0.000 0.274 70 H C -0.029 175.166 175.328 -0.223 0.000 1.184 70 H CA 1.384 57.354 56.048 -0.129 0.000 1.143 70 H CB -1.800 27.937 29.762 -0.041 0.000 1.297 70 H HN 0.484 nan 8.280 nan 0.000 0.356 71 N N -1.923 116.569 118.700 -0.347 0.000 2.008 71 N HA 0.263 5.003 4.740 -0.000 0.000 0.228 71 N C 1.483 176.656 175.510 -0.561 0.000 1.375 71 N CA 0.898 53.737 53.050 -0.351 0.000 0.856 71 N CB 0.853 39.272 38.487 -0.113 0.000 1.096 71 N HN 0.339 nan 8.380 nan 0.000 0.489 72 G N -0.323 108.077 108.800 -0.666 0.000 2.255 72 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.196 72 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.196 72 G C 0.840 175.641 174.900 -0.165 0.000 0.998 72 G CA 0.507 45.396 45.100 -0.353 0.000 0.656 72 G HN 0.647 nan 8.290 nan 0.000 0.490 73 T N -1.046 113.405 114.554 -0.172 0.000 3.069 73 T HA 0.564 4.914 4.350 -0.000 0.000 0.252 73 T C 1.459 176.073 174.700 -0.144 0.000 1.053 73 T CA 1.291 63.322 62.100 -0.115 0.000 0.964 73 T CB 1.068 69.883 68.868 -0.088 0.000 1.005 73 T HN 1.140 nan 8.240 nan 0.000 0.532 74 G N 0.352 109.026 108.800 -0.210 0.000 2.849 74 G HA2 0.636 4.596 3.960 -0.000 0.000 0.174 74 G HA3 0.636 4.596 3.960 -0.000 0.000 0.174 74 G C 0.341 175.073 174.900 -0.279 0.000 1.370 74 G CA -0.364 44.583 45.100 -0.254 0.000 1.040 74 G HN 1.106 nan 8.290 nan 0.000 0.582 75 G N -1.319 107.217 108.800 -0.440 0.000 2.690 75 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 75 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 75 G C -0.560 174.096 174.900 -0.408 0.000 1.277 75 G CA 0.200 44.980 45.100 -0.534 0.000 0.799 75 G HN 1.476 nan 8.290 nan 0.000 0.613 76 K N -0.991 119.194 120.400 -0.358 0.000 2.569 76 K HA 0.724 5.044 4.320 -0.000 0.000 0.259 76 K C 0.251 176.940 176.600 0.148 0.000 0.932 76 K CA -0.114 56.114 56.287 -0.098 0.000 0.833 76 K CB 1.323 33.710 32.500 -0.188 0.000 1.340 76 K HN 1.671 nan 8.250 nan 0.000 0.429 77 S N 2.201 118.017 115.700 0.193 0.000 2.632 77 S HA 0.290 4.760 4.470 -0.000 0.000 0.267 77 S C 1.303 175.973 174.600 0.118 0.000 1.193 77 S CA -0.356 57.983 58.200 0.232 0.000 1.003 77 S CB -0.008 63.433 63.200 0.402 0.000 1.073 77 S HN 0.829 nan 8.310 nan 0.000 0.553 78 I N -2.749 117.681 120.570 -0.232 0.000 3.883 78 I HA 0.323 4.493 4.170 -0.000 0.000 0.326 78 I C 0.338 176.225 176.117 -0.383 0.000 1.283 78 I CA -0.085 61.027 61.300 -0.313 0.000 1.161 78 I CB -0.312 37.349 38.000 -0.566 0.000 1.012 78 I HN 0.474 nan 8.210 nan 0.000 0.421 79 Y N 2.348 122.650 120.300 0.003 0.000 2.461 79 Y HA 0.467 5.017 4.550 -0.000 0.000 0.277 79 Y C 1.969 177.892 175.900 0.039 0.000 1.182 79 Y CA -0.344 57.747 58.100 -0.016 0.000 1.276 79 Y CB -0.235 38.178 38.460 -0.078 0.000 1.087 79 Y HN 0.376 nan 8.280 nan 0.000 0.519 80 G N 0.678 109.561 108.800 0.139 0.000 2.166 80 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 80 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 80 G C -0.021 174.938 174.900 0.099 0.000 0.986 80 G CA 0.645 45.806 45.100 0.102 0.000 0.683 80 G HN 0.518 nan 8.290 nan 0.000 0.527 81 E N -2.006 118.282 120.200 0.147 0.000 2.398 81 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 81 E C -0.942 175.779 176.600 0.202 0.000 1.122 81 E CA -1.456 55.019 56.400 0.126 0.000 0.873 81 E CB 0.461 30.221 29.700 0.101 0.000 1.294 81 E HN -0.053 nan 8.360 nan 0.000 0.435 82 K N 1.281 121.767 120.400 0.144 0.000 2.489 82 K HA 0.184 4.504 4.320 -0.000 0.000 0.278 82 K C -0.210 176.508 176.600 0.196 0.000 1.000 82 K CA 0.284 56.657 56.287 0.144 0.000 1.012 82 K CB -0.336 32.186 32.500 0.037 0.000 0.903 82 K HN 0.463 nan 8.250 nan 0.000 0.485 83 F N -0.051 119.944 119.950 0.075 0.000 2.507 83 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 83 F C 0.549 176.351 175.800 0.003 0.000 1.068 83 F CA -1.606 56.413 58.000 0.032 0.000 0.965 83 F CB 0.452 39.461 39.000 0.015 0.000 1.192 83 F HN 0.435 nan 8.300 nan 0.000 0.476 84 E N 0.798 121.034 120.200 0.060 0.000 2.437 84 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 84 E C -0.943 175.602 176.600 -0.092 0.000 1.030 84 E CA -0.145 56.240 56.400 -0.024 0.000 0.934 84 E CB 0.137 29.845 29.700 0.014 0.000 0.943 84 E HN 0.585 nan 8.360 nan 0.000 0.444 85 D N 2.898 123.226 120.400 -0.121 0.000 2.389 85 D HA -0.039 4.601 4.640 -0.000 0.000 0.263 85 D C 0.874 177.046 176.300 -0.214 0.000 1.255 85 D CA 0.235 54.115 54.000 -0.200 0.000 0.914 85 D CB 0.735 41.420 40.800 -0.191 0.000 1.116 85 D HN 0.615 nan 8.370 nan 0.000 0.502 86 E N 2.324 122.429 120.200 -0.158 0.000 2.058 86 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 86 E C 0.099 176.587 176.600 -0.187 0.000 0.997 86 E CA 1.110 57.442 56.400 -0.113 0.000 0.801 86 E CB 0.288 29.968 29.700 -0.033 0.000 0.746 86 E HN 0.679 nan 8.360 nan 0.000 0.450 87 N N -3.237 115.259 118.700 -0.341 0.000 3.355 87 N HA 0.076 4.816 4.740 -0.000 0.000 0.238 87 N C -1.334 173.799 175.510 -0.627 0.000 1.466 87 N CA -0.654 52.191 53.050 -0.342 0.000 0.882 87 N CB -0.078 38.339 38.487 -0.117 0.000 1.406 87 N HN -0.119 nan 8.380 nan 0.000 0.500 88 F N 0.062 120.035 119.950 0.038 0.000 2.908 88 F HA 0.538 5.064 4.527 -0.000 0.000 0.328 88 F C 1.126 176.938 175.800 0.020 0.000 1.211 88 F CA -0.724 57.300 58.000 0.040 0.000 1.291 88 F CB -0.261 38.771 39.000 0.054 0.000 0.962 88 F HN 0.454 nan 8.300 nan 0.000 0.505 89 I N -0.306 120.323 120.570 0.098 0.000 2.315 89 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 89 I C 0.870 177.000 176.117 0.022 0.000 1.117 89 I CA 1.076 62.407 61.300 0.052 0.000 1.404 89 I CB -0.035 37.968 38.000 0.006 0.000 1.071 89 I HN -0.014 nan 8.210 nan 0.000 0.419 90 L N 1.139 122.363 121.223 0.003 0.000 2.334 90 L HA 0.302 4.642 4.340 -0.000 0.000 0.277 90 L C -0.125 176.716 176.870 -0.049 0.000 1.075 90 L CA -0.408 54.396 54.840 -0.061 0.000 0.804 90 L CB 1.142 43.140 42.059 -0.102 0.000 1.174 90 L HN 0.022 nan 8.230 nan 0.000 0.438 91 K N 0.363 120.727 120.400 -0.061 0.000 2.211 91 K HA 0.445 4.765 4.320 -0.000 0.000 0.237 91 K C -1.010 175.547 176.600 -0.071 0.000 1.002 91 K CA -0.917 55.356 56.287 -0.024 0.000 0.885 91 K CB 1.049 33.573 32.500 0.039 0.000 1.136 91 K HN 0.411 nan 8.250 nan 0.000 0.448 92 H N 0.797 119.868 119.070 0.003 0.000 2.821 92 H HA 0.050 4.606 4.556 -0.000 0.000 0.262 92 H C 0.608 175.914 175.328 -0.036 0.000 1.402 92 H CA -0.173 55.858 56.048 -0.029 0.000 1.293 92 H CB 0.218 29.943 29.762 -0.061 0.000 1.533 92 H HN 0.704 nan 8.280 nan 0.000 0.528 93 T N -0.829 113.760 114.554 0.060 0.000 3.054 93 T HA 0.319 4.669 4.350 -0.000 0.000 0.259 93 T C 1.119 175.841 174.700 0.037 0.000 1.092 93 T CA 0.382 62.506 62.100 0.039 0.000 1.121 93 T CB 0.505 69.382 68.868 0.015 0.000 0.912 93 T HN 0.589 nan 8.240 nan 0.000 0.489 94 G N 0.924 109.746 108.800 0.037 0.000 2.321 94 G HA2 0.482 4.442 3.960 -0.000 0.000 0.296 94 G HA3 0.482 4.442 3.960 -0.000 0.000 0.296 94 G C -3.326 171.594 174.900 0.033 0.000 1.287 94 G CA -1.136 43.985 45.100 0.036 0.000 0.846 94 G HN -0.022 nan 8.290 nan 0.000 0.508 95 P HA 0.327 nan 4.420 nan 0.000 0.265 95 P C 1.041 178.351 177.300 0.016 0.000 1.187 95 P CA 2.104 65.221 63.100 0.029 0.000 0.766 95 P CB 0.858 32.575 31.700 0.027 0.000 0.820 96 G N 1.913 110.722 108.800 0.014 0.000 2.213 96 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 96 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 96 G C 0.164 175.054 174.900 -0.018 0.000 0.992 96 G CA -0.513 44.587 45.100 0.000 0.000 0.632 96 G HN 0.466 nan 8.290 nan 0.000 0.511 97 I N 1.316 121.869 120.570 -0.028 0.000 2.588 97 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 97 I C 0.302 176.293 176.117 -0.210 0.000 1.119 97 I CA -0.309 60.933 61.300 -0.096 0.000 1.419 97 I CB 1.211 39.177 38.000 -0.057 0.000 1.394 97 I HN 0.164 nan 8.210 nan 0.000 0.562 98 L N 6.943 127.925 121.223 -0.401 0.000 2.298 98 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 98 L C -0.147 176.172 176.870 -0.917 0.000 1.013 98 L CA 0.469 54.882 54.840 -0.712 0.000 0.824 98 L CB 1.264 42.722 42.059 -1.000 0.000 1.221 98 L HN 0.652 nan 8.230 nan 0.000 0.418 99 S N 4.947 120.214 115.700 -0.722 0.000 2.627 99 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 99 S C -0.808 173.788 174.600 -0.007 0.000 1.127 99 S CA -0.885 57.071 58.200 -0.407 0.000 0.863 99 S CB 1.206 64.064 63.200 -0.570 0.000 1.121 99 S HN 0.510 nan 8.310 nan 0.000 0.479 100 M N 2.828 122.639 119.600 0.352 0.000 2.180 100 M HA 0.411 4.891 4.480 -0.000 0.000 0.358 100 M C 0.268 176.938 176.300 0.617 0.000 1.233 100 M CA -0.379 55.177 55.300 0.427 0.000 1.114 100 M CB 0.504 33.254 32.600 0.251 0.000 1.594 100 M HN 0.774 nan 8.290 nan 0.000 0.467 101 A N 4.622 127.800 122.820 0.598 0.000 2.354 101 A HA 0.510 4.830 4.320 -0.000 0.000 0.281 101 A C 0.072 177.887 177.584 0.385 0.000 1.174 101 A CA -0.461 51.917 52.037 0.568 0.000 0.828 101 A CB -0.353 18.880 19.000 0.389 0.000 1.099 101 A HN 0.932 nan 8.150 nan 0.000 0.516 102 N N 0.501 119.427 118.700 0.377 0.000 3.038 102 N HA 0.665 5.405 4.740 -0.000 0.000 0.307 102 N C -0.538 175.050 175.510 0.130 0.000 1.441 102 N CA -0.203 52.951 53.050 0.173 0.000 0.772 102 N CB 1.493 40.033 38.487 0.088 0.000 1.651 102 N HN 0.437 nan 8.380 nan 0.000 0.593 103 A N -0.883 121.974 122.820 0.062 0.000 3.106 103 A HA 0.758 5.078 4.320 -0.000 0.000 0.306 103 A C 0.584 178.183 177.584 0.025 0.000 1.192 103 A CA 0.063 52.129 52.037 0.047 0.000 0.994 103 A CB -1.463 17.553 19.000 0.027 0.000 1.107 103 A HN 1.473 nan 8.150 nan 0.000 0.585 104 G N -0.044 108.764 108.800 0.014 0.000 2.515 104 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 104 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 104 G C -3.499 171.397 174.900 -0.007 0.000 1.274 104 G CA -0.944 44.156 45.100 -0.000 0.000 0.874 104 G HN 0.147 nan 8.290 nan 0.000 0.631 105 P HA 0.203 nan 4.420 nan 0.000 0.266 105 P C 0.322 177.627 177.300 0.008 0.000 1.195 105 P CA 0.283 63.399 63.100 0.027 0.000 0.768 105 P CB 0.240 31.964 31.700 0.040 0.000 0.838 106 N N -0.398 118.302 118.700 0.000 0.000 2.721 106 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 106 N C 0.050 175.521 175.510 -0.066 0.000 1.072 106 N CA 1.586 54.610 53.050 -0.042 0.000 0.710 106 N CB -2.075 36.406 38.487 -0.011 0.000 0.993 106 N HN 0.588 nan 8.380 nan 0.000 0.547 107 T N -3.886 110.620 114.554 -0.079 0.000 3.248 107 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 107 T C 0.333 174.954 174.700 -0.133 0.000 1.005 107 T CA -0.632 61.425 62.100 -0.073 0.000 0.902 107 T CB 0.191 69.042 68.868 -0.028 0.000 1.102 107 T HN 0.070 nan 8.240 nan 0.000 0.548 108 N N 1.657 120.166 118.700 -0.319 0.000 2.411 108 N HA 0.258 4.998 4.740 -0.000 0.000 0.261 108 N C 0.781 176.134 175.510 -0.261 0.000 1.248 108 N CA 0.592 53.338 53.050 -0.507 0.000 0.885 108 N CB 1.440 39.166 38.487 -1.269 0.000 1.062 108 N HN 0.591 nan 8.380 nan 0.000 0.471 109 G N 0.610 109.400 108.800 -0.016 0.000 2.851 109 G HA2 0.094 4.054 3.960 -0.000 0.000 0.208 109 G HA3 0.094 4.054 3.960 -0.000 0.000 0.208 109 G C 0.535 175.585 174.900 0.250 0.000 1.894 109 G CA 0.006 45.184 45.100 0.130 0.000 0.732 109 G HN 0.531 nan 8.290 nan 0.000 0.802 110 S N -0.801 115.025 115.700 0.211 0.000 2.728 110 S HA 0.286 4.756 4.470 -0.000 0.000 0.257 110 S C 0.553 175.450 174.600 0.495 0.000 1.060 110 S CA -0.224 58.211 58.200 0.392 0.000 1.126 110 S CB 0.285 63.721 63.200 0.393 0.000 1.099 110 S HN 0.411 nan 8.310 nan 0.000 0.617 111 Q N 1.296 121.268 119.800 0.287 0.000 2.373 111 Q HA 0.537 4.877 4.340 -0.000 0.000 0.255 111 Q C -0.744 175.498 176.000 0.403 0.000 0.980 111 Q CA -0.056 55.888 55.803 0.235 0.000 0.882 111 Q CB 0.549 29.356 28.738 0.114 0.000 1.249 111 Q HN 0.635 nan 8.270 nan 0.000 0.438 112 F N -0.374 119.758 119.950 0.303 0.000 2.685 112 F HA 0.765 5.292 4.527 0.000 0.000 0.315 112 F C -1.572 174.430 175.800 0.336 0.000 1.126 112 F CA -1.750 56.447 58.000 0.329 0.000 0.950 112 F CB 1.062 40.293 39.000 0.386 0.000 1.360 112 F HN 0.422 nan 8.300 nan 0.000 0.469 113 F N -0.116 120.066 119.950 0.388 0.000 2.613 113 F HA 0.847 5.374 4.527 -0.000 0.000 0.310 113 F C -1.810 174.132 175.800 0.238 0.000 1.085 113 F CA -1.981 56.158 58.000 0.231 0.000 0.945 113 F CB 1.488 40.480 39.000 -0.012 0.000 1.298 113 F HN 0.478 nan 8.300 nan 0.000 0.455 114 I N 2.595 123.371 120.570 0.343 0.000 2.355 114 I HA 0.344 4.513 4.170 -0.000 0.000 0.288 114 I C -0.597 175.608 176.117 0.147 0.000 0.999 114 I CA -0.656 60.757 61.300 0.188 0.000 1.163 114 I CB 1.292 39.464 38.000 0.286 0.000 1.316 114 I HN 0.691 nan 8.210 nan 0.000 0.454 115 C N 3.789 123.138 119.300 0.082 0.000 2.644 115 C HA 0.221 4.681 4.460 -0.000 0.000 0.417 115 C C 1.666 176.683 174.990 0.046 0.000 1.304 115 C CA -0.164 58.889 59.018 0.058 0.000 2.035 115 C CB 0.027 27.802 27.740 0.057 0.000 2.673 115 C HN 0.876 nan 8.230 nan 0.000 0.602 116 T N -1.288 113.292 114.554 0.045 0.000 3.200 116 T HA 0.578 4.928 4.350 -0.000 0.000 0.284 116 T C -0.105 174.642 174.700 0.078 0.000 1.009 116 T CA 0.305 62.440 62.100 0.057 0.000 0.907 116 T CB 0.074 68.976 68.868 0.057 0.000 1.120 116 T HN 1.091 nan 8.240 nan 0.000 0.534 117 A N 1.006 123.879 122.820 0.087 0.000 2.564 117 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 117 A C -1.449 176.182 177.584 0.078 0.000 1.102 117 A CA -1.225 50.877 52.037 0.108 0.000 0.660 117 A CB 0.909 20.020 19.000 0.185 0.000 1.283 117 A HN 0.223 nan 8.150 nan 0.000 0.430 118 K N 1.481 121.931 120.400 0.082 0.000 2.383 118 K HA 0.352 4.672 4.320 -0.000 0.000 0.286 118 K C -0.184 176.385 176.600 -0.052 0.000 1.051 118 K CA 0.843 57.156 56.287 0.043 0.000 0.974 118 K CB 0.156 32.704 32.500 0.081 0.000 0.968 118 K HN 0.675 nan 8.250 nan 0.000 0.475 119 T N -0.158 114.239 114.554 -0.261 0.000 3.532 119 T HA 0.177 4.527 4.350 -0.000 0.000 0.241 119 T C 0.433 174.626 174.700 -0.844 0.000 1.238 119 T CA -0.732 60.795 62.100 -0.955 0.000 1.405 119 T CB 0.167 68.558 68.868 -0.796 0.000 0.971 119 T HN 0.380 nan 8.240 nan 0.000 0.640 120 E N 0.968 120.969 120.200 -0.330 0.000 2.187 120 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 120 E C 1.183 177.777 176.600 -0.010 0.000 1.004 120 E CA 2.160 58.530 56.400 -0.049 0.000 0.813 120 E CB -0.551 29.209 29.700 0.101 0.000 0.736 120 E HN 1.001 nan 8.360 nan 0.000 0.468 121 W N 0.184 121.506 121.300 0.036 0.000 2.611 121 W HA 0.059 4.719 4.660 -0.000 0.000 0.251 121 W C 0.992 177.524 176.519 0.022 0.000 1.265 121 W CA 0.251 57.609 57.345 0.021 0.000 1.295 121 W CB -0.415 29.047 29.460 0.004 0.000 1.129 121 W HN -0.050 nan 8.180 nan 0.000 0.630 122 L N 0.922 121.905 121.223 -0.400 0.000 2.446 122 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 122 L C 0.445 177.343 176.870 0.047 0.000 1.116 122 L CA 0.170 54.850 54.840 -0.267 0.000 0.844 122 L CB -0.850 40.688 42.059 -0.869 0.000 0.970 122 L HN -0.204 nan 8.230 nan 0.000 0.457 123 D N 1.183 121.663 120.400 0.134 0.000 2.493 123 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 123 D C 1.321 177.624 176.300 0.006 0.000 1.142 123 D CA 1.273 55.420 54.000 0.245 0.000 0.872 123 D CB 0.966 41.871 40.800 0.176 0.000 1.173 123 D HN 0.267 nan 8.370 nan 0.000 0.467 124 G N 2.206 110.881 108.800 -0.209 0.000 2.184 124 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 124 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 124 G C 1.014 175.253 174.900 -1.102 0.000 0.975 124 G CA 0.751 45.261 45.100 -0.982 0.000 0.642 124 G HN 0.545 nan 8.290 nan 0.000 0.536 125 K N -0.710 119.462 120.400 -0.381 0.000 2.399 125 K HA 0.202 4.522 4.320 -0.000 0.000 0.196 125 K C 0.412 176.899 176.600 -0.190 0.000 1.117 125 K CA 0.185 56.328 56.287 -0.239 0.000 0.965 125 K CB 0.556 33.004 32.500 -0.085 0.000 0.983 125 K HN 0.560 nan 8.250 nan 0.000 0.531 126 H N 0.431 119.774 119.070 0.455 0.000 2.600 126 H HA 0.248 4.804 4.556 -0.000 0.000 0.357 126 H C -0.874 174.798 175.328 0.575 0.000 1.106 126 H CA -0.881 55.502 56.048 0.559 0.000 1.193 126 H CB 2.352 32.492 29.762 0.630 0.000 1.594 126 H HN -0.244 nan 8.280 nan 0.000 0.526 127 V N 3.908 124.092 119.914 0.451 0.000 2.427 127 V HA 0.017 4.137 4.120 -0.000 0.000 0.268 127 V C 0.571 176.805 176.094 0.233 0.000 1.046 127 V CA -0.385 62.040 62.300 0.208 0.000 0.970 127 V CB 0.826 32.659 31.823 0.018 0.000 1.001 127 V HN 0.417 nan 8.190 nan 0.000 0.476 128 V N 6.877 126.840 119.914 0.082 0.000 2.546 128 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 128 V C 0.441 176.623 176.094 0.147 0.000 1.050 128 V CA 0.166 62.433 62.300 -0.056 0.000 0.981 128 V CB 1.044 32.739 31.823 -0.212 0.000 0.990 128 V HN 0.950 nan 8.190 nan 0.000 0.474 129 F N 1.542 121.458 119.950 -0.057 0.000 3.031 129 F HA 0.778 5.305 4.527 -0.000 0.000 0.365 129 F C 0.292 175.974 175.800 -0.197 0.000 1.128 129 F CA 0.155 58.145 58.000 -0.016 0.000 1.068 129 F CB 0.123 39.072 39.000 -0.085 0.000 1.280 129 F HN 0.632 nan 8.300 nan 0.000 0.529 130 G N 0.592 108.936 108.800 -0.761 0.000 2.489 130 G HA2 0.517 4.477 3.960 -0.000 0.000 0.305 130 G HA3 0.517 4.477 3.960 -0.000 0.000 0.305 130 G C -2.354 172.153 174.900 -0.655 0.000 1.311 130 G CA -0.931 43.494 45.100 -1.124 0.000 0.813 130 G HN 0.208 nan 8.290 nan 0.000 0.480 131 K N -0.407 119.666 120.400 -0.545 0.000 2.578 131 K HA 0.464 4.784 4.320 -0.000 0.000 0.269 131 K C -0.868 175.677 176.600 -0.090 0.000 0.941 131 K CA -0.622 55.554 56.287 -0.186 0.000 0.847 131 K CB 2.706 35.210 32.500 0.007 0.000 1.397 131 K HN 0.430 nan 8.250 nan 0.000 0.422 132 V N 4.358 124.245 119.914 -0.046 0.000 2.599 132 V HA -0.008 4.112 4.120 -0.000 0.000 0.300 132 V C 1.484 177.476 176.094 -0.170 0.000 1.034 132 V CA 0.760 62.941 62.300 -0.197 0.000 1.115 132 V CB 1.169 32.873 31.823 -0.198 0.000 0.934 132 V HN 0.797 nan 8.190 nan 0.000 0.485 133 K N 3.141 123.412 120.400 -0.215 0.000 2.225 133 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 133 K C 0.303 176.823 176.600 -0.134 0.000 1.047 133 K CA 0.295 56.503 56.287 -0.131 0.000 0.970 133 K CB 0.542 32.977 32.500 -0.108 0.000 0.939 133 K HN 0.709 nan 8.250 nan 0.000 0.472 134 E N -0.445 119.647 120.200 -0.180 0.000 2.256 134 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 134 E C -0.433 176.063 176.600 -0.175 0.000 0.892 134 E CA -0.284 56.032 56.400 -0.140 0.000 0.775 134 E CB 1.818 31.455 29.700 -0.105 0.000 1.207 134 E HN 0.490 nan 8.360 nan 0.000 0.420 135 G N 1.855 110.585 108.800 -0.116 0.000 2.164 135 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.212 135 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.212 135 G C 0.639 175.483 174.900 -0.094 0.000 1.031 135 G CA 0.433 45.475 45.100 -0.097 0.000 0.730 135 G HN 0.444 nan 8.290 nan 0.000 0.501 136 M N 1.665 121.215 119.600 -0.083 0.000 2.213 136 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 136 M C 2.334 178.614 176.300 -0.032 0.000 1.062 136 M CA 2.268 57.533 55.300 -0.058 0.000 1.105 136 M CB -0.398 32.176 32.600 -0.044 0.000 1.385 136 M HN 0.550 nan 8.290 nan 0.000 0.417 137 N N 0.092 118.775 118.700 -0.028 0.000 2.459 137 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 137 N C 1.305 176.812 175.510 -0.004 0.000 1.046 137 N CA 1.104 54.146 53.050 -0.013 0.000 0.904 137 N CB -0.493 37.987 38.487 -0.011 0.000 0.964 137 N HN 0.358 nan 8.380 nan 0.000 0.444 138 I N 0.767 121.332 120.570 -0.008 0.000 2.406 138 I HA -0.065 4.105 4.170 -0.000 0.000 0.249 138 I C 2.301 178.422 176.117 0.007 0.000 1.122 138 I CA 0.364 61.670 61.300 0.010 0.000 1.431 138 I CB -0.900 37.107 38.000 0.011 0.000 1.087 138 I HN -0.057 nan 8.210 nan 0.000 0.424 139 V N 1.141 121.047 119.914 -0.013 0.000 2.295 139 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 139 V C 2.433 178.524 176.094 -0.003 0.000 1.049 139 V CA 1.645 63.935 62.300 -0.016 0.000 1.024 139 V CB -0.710 31.109 31.823 -0.007 0.000 0.648 139 V HN 0.392 nan 8.190 nan 0.000 0.447 140 E N 0.329 120.529 120.200 -0.000 0.000 2.118 140 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 140 E C 2.301 178.900 176.600 -0.001 0.000 0.992 140 E CA 1.404 57.804 56.400 0.000 0.000 0.804 140 E CB -0.364 29.335 29.700 -0.002 0.000 0.741 140 E HN 0.616 nan 8.360 nan 0.000 0.458 141 A N 0.778 123.608 122.820 0.017 0.000 1.933 141 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 141 A C 2.110 179.758 177.584 0.106 0.000 1.175 141 A CA 1.406 53.469 52.037 0.044 0.000 0.628 141 A CB -0.440 18.617 19.000 0.094 0.000 0.814 141 A HN 0.149 nan 8.150 nan 0.000 0.444 142 M N -0.661 119.008 119.600 0.115 0.000 2.213 142 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 142 M C 1.839 178.220 176.300 0.135 0.000 1.062 142 M CA 1.427 56.834 55.300 0.178 0.000 1.105 142 M CB -0.411 32.173 32.600 -0.028 0.000 1.385 142 M HN 0.446 nan 8.290 nan 0.000 0.417 143 E N 0.080 120.300 120.200 0.033 0.000 2.209 143 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 143 E C 1.901 178.468 176.600 -0.054 0.000 0.993 143 E CA 0.868 57.274 56.400 0.010 0.000 0.819 143 E CB -0.072 29.629 29.700 0.001 0.000 0.745 143 E HN 0.319 nan 8.360 nan 0.000 0.477 144 R N -0.351 120.033 120.500 -0.194 0.000 2.293 144 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 144 R C 1.007 176.981 176.300 -0.544 0.000 1.091 144 R CA 0.795 56.652 56.100 -0.404 0.000 1.004 144 R CB -0.157 29.804 30.300 -0.566 0.000 0.865 144 R HN 0.159 nan 8.270 nan 0.000 0.469 145 F N -1.598 118.358 119.950 0.011 0.000 2.664 145 F HA 0.383 4.910 4.527 -0.000 0.000 0.303 145 F C 1.514 177.329 175.800 0.025 0.000 1.092 145 F CA -0.210 57.801 58.000 0.018 0.000 1.305 145 F CB 0.034 39.045 39.000 0.018 0.000 1.054 145 F HN -0.052 nan 8.300 nan 0.000 0.565 146 G N -0.309 108.561 108.800 0.117 0.000 2.671 146 G HA2 0.609 4.569 3.960 -0.000 0.000 0.275 146 G HA3 0.609 4.569 3.960 -0.000 0.000 0.275 146 G C -0.563 174.376 174.900 0.065 0.000 1.368 146 G CA 0.032 45.190 45.100 0.098 0.000 1.044 146 G HN 0.203 nan 8.290 nan 0.000 0.543 147 S N -2.704 113.033 115.700 0.061 0.000 2.655 147 S HA 0.355 4.825 4.470 -0.000 0.000 0.266 147 S C 0.797 175.429 174.600 0.052 0.000 1.149 147 S CA -0.532 57.697 58.200 0.048 0.000 0.818 147 S CB 1.519 64.748 63.200 0.047 0.000 1.130 147 S HN 0.545 nan 8.310 nan 0.000 0.476 148 R N 1.260 121.783 120.500 0.038 0.000 2.105 148 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 148 R C 1.135 177.459 176.300 0.040 0.000 1.135 148 R CA 2.198 58.318 56.100 0.033 0.000 0.967 148 R CB -0.674 29.634 30.300 0.015 0.000 0.861 148 R HN 0.836 nan 8.270 nan 0.000 0.442 149 N N -1.513 117.212 118.700 0.042 0.000 2.236 149 N HA 0.038 4.778 4.740 -0.000 0.000 0.196 149 N C 1.067 176.613 175.510 0.060 0.000 1.114 149 N CA 0.933 54.010 53.050 0.045 0.000 0.859 149 N CB 0.857 39.367 38.487 0.039 0.000 0.982 149 N HN 0.304 nan 8.380 nan 0.000 0.493 150 G N 0.718 109.558 108.800 0.066 0.000 2.258 150 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.233 150 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.233 150 G C -0.025 174.914 174.900 0.066 0.000 1.006 150 G CA 0.209 45.347 45.100 0.063 0.000 0.620 150 G HN 0.621 nan 8.290 nan 0.000 0.511 151 K N 2.296 122.739 120.400 0.071 0.000 2.489 151 K HA 0.362 4.682 4.320 -0.000 0.000 0.278 151 K C 0.803 177.457 176.600 0.090 0.000 1.000 151 K CA 0.812 57.147 56.287 0.080 0.000 1.012 151 K CB 0.086 32.628 32.500 0.071 0.000 0.903 151 K HN 0.421 nan 8.250 nan 0.000 0.485 152 T N 0.541 115.158 114.554 0.104 0.000 2.909 152 T HA 0.122 4.472 4.350 -0.000 0.000 0.286 152 T C 1.150 175.927 174.700 0.129 0.000 1.002 152 T CA -0.487 61.691 62.100 0.130 0.000 1.074 152 T CB 1.592 70.542 68.868 0.136 0.000 0.984 152 T HN 0.590 nan 8.240 nan 0.000 0.495 153 S N 1.081 116.887 115.700 0.175 0.000 2.496 153 S HA 0.174 4.644 4.470 -0.000 0.000 0.224 153 S C 0.542 175.230 174.600 0.147 0.000 0.996 153 S CA 0.008 58.305 58.200 0.161 0.000 0.927 153 S CB -0.294 63.019 63.200 0.187 0.000 0.774 153 S HN 0.741 nan 8.310 nan 0.000 0.524 154 K N 0.310 120.783 120.400 0.122 0.000 2.469 154 K HA 0.412 4.732 4.320 -0.000 0.000 0.268 154 K C -1.362 175.209 176.600 -0.049 0.000 1.027 154 K CA -0.888 55.395 56.287 -0.006 0.000 0.893 154 K CB 1.642 34.062 32.500 -0.134 0.000 1.460 154 K HN -0.056 nan 8.250 nan 0.000 0.449 155 K N 2.415 122.776 120.400 -0.065 0.000 2.284 155 K HA 0.193 4.513 4.320 -0.000 0.000 0.287 155 K C -0.623 175.941 176.600 -0.060 0.000 1.081 155 K CA -0.378 55.890 56.287 -0.031 0.000 0.910 155 K CB 0.304 32.794 32.500 -0.016 0.000 1.088 155 K HN 0.348 nan 8.250 nan 0.000 0.478 156 I N 5.552 126.122 120.570 -0.000 0.000 2.287 156 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 156 I C 0.525 176.743 176.117 0.168 0.000 1.069 156 I CA -0.384 60.931 61.300 0.026 0.000 1.237 156 I CB 0.086 38.109 38.000 0.039 0.000 1.418 156 I HN 0.628 nan 8.210 nan 0.000 0.481 157 T N 3.632 118.256 114.554 0.115 0.000 2.950 157 T HA 0.704 5.054 4.350 -0.000 0.000 0.288 157 T C 0.090 174.880 174.700 0.150 0.000 1.035 157 T CA -0.760 61.419 62.100 0.132 0.000 1.028 157 T CB 2.226 71.133 68.868 0.066 0.000 1.109 157 T HN 0.282 nan 8.240 nan 0.000 0.514 158 I N 2.288 122.911 120.570 0.088 0.000 2.269 158 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 158 I C 1.550 177.681 176.117 0.023 0.000 1.106 158 I CA -0.775 60.530 61.300 0.009 0.000 1.248 158 I CB 0.647 38.491 38.000 -0.260 0.000 1.444 158 I HN 0.963 nan 8.210 nan 0.000 0.497 159 A N 4.342 127.203 122.820 0.068 0.000 1.930 159 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 159 A C 0.779 178.407 177.584 0.074 0.000 1.175 159 A CA 1.480 53.557 52.037 0.066 0.000 0.627 159 A CB -0.074 18.971 19.000 0.075 0.000 0.815 159 A HN 0.668 nan 8.150 nan 0.000 0.443 160 D N -3.654 116.816 120.400 0.116 0.000 2.615 160 D HA 0.535 5.175 4.640 -0.000 0.000 0.267 160 D C -1.177 175.201 176.300 0.129 0.000 1.236 160 D CA 0.283 54.362 54.000 0.131 0.000 0.839 160 D CB 1.770 42.699 40.800 0.215 0.000 1.380 160 D HN 0.627 nan 8.370 nan 0.000 0.433 161 C N -0.418 118.867 119.300 -0.025 0.000 3.292 161 C HA 1.085 5.545 4.460 -0.000 0.000 0.338 161 C C -0.033 174.586 174.990 -0.619 0.000 1.323 161 C CA -0.012 58.756 59.018 -0.417 0.000 1.232 161 C CB 1.067 28.752 27.740 -0.091 0.000 1.517 161 C HN 0.928 nan 8.230 nan 0.000 0.470 162 G N 0.119 108.332 108.800 -0.977 0.000 2.321 162 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 162 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 162 G C -2.372 172.354 174.900 -0.289 0.000 1.287 162 G CA -0.268 44.575 45.100 -0.429 0.000 0.846 162 G HN 1.164 nan 8.290 nan 0.000 0.508 163 Q N -0.450 119.363 119.800 0.021 0.000 2.274 163 Q HA 0.707 5.047 4.340 -0.000 0.000 0.260 163 Q C -0.919 175.223 176.000 0.237 0.000 0.974 163 Q CA -0.744 55.125 55.803 0.111 0.000 0.876 163 Q CB 1.520 30.291 28.738 0.055 0.000 1.297 163 Q HN 0.469 nan 8.270 nan 0.000 0.446 164 L N 4.144 125.503 121.223 0.228 0.000 2.272 164 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 164 L C -0.286 176.639 176.870 0.091 0.000 1.032 164 L CA -0.281 54.660 54.840 0.169 0.000 0.810 164 L CB 1.166 43.316 42.059 0.152 0.000 1.205 164 L HN 0.950 nan 8.230 nan 0.000 0.422 165 E N 0.000 120.240 120.200 0.066 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.424 56.400 0.040 0.000 0.976 165 E CB 0.000 29.717 29.700 0.029 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440