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 1syb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MSSNGSMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.657 176.600 0.095 0.000 0.988 6 K CA 0.000 56.323 56.287 0.060 0.000 0.838 6 K CB 0.000 32.527 32.500 0.044 0.000 1.064 7 L N 3.729 125.012 121.223 0.100 0.000 2.426 7 L HA 0.143 4.475 4.340 -0.014 0.000 0.271 7 L C 0.309 177.296 176.870 0.195 0.000 1.169 7 L CA -0.265 54.670 54.840 0.158 0.000 0.836 7 L CB 0.310 42.460 42.059 0.151 0.000 1.112 7 L HN 0.332 nan 8.230 nan 0.000 0.465 8 H N 3.848 123.028 119.070 0.183 0.000 2.819 8 H HA 0.246 4.793 4.556 -0.014 0.000 0.303 8 H C -0.507 174.958 175.328 0.228 0.000 1.058 8 H CA -0.012 56.157 56.048 0.202 0.000 1.471 8 H CB 0.624 30.528 29.762 0.237 0.000 1.480 8 H HN 0.437 nan 8.280 nan 0.000 0.517 9 K N 4.208 124.368 120.400 -0.400 0.000 2.378 9 K HA 0.367 4.678 4.320 -0.014 0.000 0.252 9 K C -1.392 174.970 176.600 -0.397 0.000 0.931 9 K CA -0.680 55.412 56.287 -0.324 0.000 0.794 9 K CB 1.229 33.620 32.500 -0.182 0.000 1.181 9 K HN 0.894 nan 8.250 nan 0.000 0.425 10 E N 2.446 122.493 120.200 -0.255 0.000 2.423 10 E HA 0.463 4.805 4.350 -0.014 0.000 0.280 10 E C -2.953 173.597 176.600 -0.083 0.000 1.030 10 E CA -2.510 53.811 56.400 -0.131 0.000 0.812 10 E CB 1.786 31.463 29.700 -0.039 0.000 1.313 10 E HN 0.228 nan 8.360 nan 0.000 0.456 11 P HA 0.386 nan 4.420 nan 0.000 0.274 11 P C -1.169 176.114 177.300 -0.029 0.000 1.237 11 P CA -0.136 62.942 63.100 -0.037 0.000 0.793 11 P CB 0.914 32.604 31.700 -0.017 0.000 0.977 12 A N 0.459 123.254 122.820 -0.042 0.000 2.610 12 A HA 0.710 5.021 4.320 -0.014 0.000 0.291 12 A C -1.199 176.368 177.584 -0.029 0.000 1.086 12 A CA -0.394 51.620 52.037 -0.039 0.000 0.677 12 A CB 0.874 19.802 19.000 -0.121 0.000 1.278 12 A HN 0.389 nan 8.150 nan 0.000 0.414 13 T N 1.382 115.932 114.554 -0.006 0.000 2.829 13 T HA 0.506 4.848 4.350 -0.014 0.000 0.280 13 T C -0.321 174.382 174.700 0.006 0.000 0.999 13 T CA -0.392 61.709 62.100 0.001 0.000 0.983 13 T CB 1.191 70.068 68.868 0.015 0.000 0.968 13 T HN 0.849 nan 8.240 nan 0.000 0.446 14 L N 3.855 125.078 121.223 -0.000 0.000 2.490 14 L HA 0.296 4.627 4.340 -0.014 0.000 0.274 14 L C 0.429 177.313 176.870 0.023 0.000 1.201 14 L CA 0.601 55.446 54.840 0.008 0.000 0.869 14 L CB -0.184 41.875 42.059 0.000 0.000 1.123 14 L HN 0.756 nan 8.230 nan 0.000 0.484 15 I N 2.544 123.136 120.570 0.036 0.000 3.132 15 I HA 0.209 4.370 4.170 -0.014 0.000 0.255 15 I C 0.384 176.520 176.117 0.032 0.000 1.118 15 I CA -0.029 61.294 61.300 0.038 0.000 1.463 15 I CB 0.107 38.138 38.000 0.052 0.000 1.356 15 I HN 0.594 nan 8.210 nan 0.000 0.463 16 K N 0.973 121.396 120.400 0.038 0.000 2.589 16 K HA 0.553 4.865 4.320 -0.014 0.000 0.265 16 K C -1.807 174.815 176.600 0.036 0.000 0.935 16 K CA -0.592 55.714 56.287 0.031 0.000 0.850 16 K CB 2.053 34.571 32.500 0.030 0.000 1.372 16 K HN 0.038 nan 8.250 nan 0.000 0.420 17 A N 4.240 127.077 122.820 0.029 0.000 2.328 17 A HA 0.432 4.743 4.320 -0.014 0.000 0.284 17 A C 0.623 178.227 177.584 0.033 0.000 1.160 17 A CA -0.499 51.558 52.037 0.033 0.000 0.818 17 A CB 0.001 19.017 19.000 0.027 0.000 1.087 17 A HN 0.734 nan 8.150 nan 0.000 0.504 18 I N 0.635 121.228 120.570 0.038 0.000 2.685 18 I HA 0.140 4.302 4.170 -0.014 0.000 0.251 18 I C 0.702 176.837 176.117 0.030 0.000 1.102 18 I CA 0.755 62.074 61.300 0.031 0.000 1.442 18 I CB 0.082 38.100 38.000 0.029 0.000 1.194 18 I HN 0.853 nan 8.210 nan 0.000 0.448 19 D N -1.120 119.301 120.400 0.036 0.000 3.103 19 D HA 0.121 4.752 4.640 -0.014 0.000 0.337 19 D C 0.956 177.286 176.300 0.050 0.000 1.356 19 D CA 0.096 54.119 54.000 0.038 0.000 0.951 19 D CB 0.191 41.009 40.800 0.030 0.000 1.438 19 D HN -0.053 nan 8.370 nan 0.000 0.562 20 G N -0.681 108.151 108.800 0.052 0.000 2.432 20 G HA2 -0.120 3.832 3.960 -0.014 0.000 0.219 20 G HA3 -0.120 3.832 3.960 -0.014 0.000 0.219 20 G C 0.660 175.596 174.900 0.060 0.000 1.135 20 G CA 1.591 46.728 45.100 0.063 0.000 0.767 20 G HN 0.697 nan 8.290 nan 0.000 0.550 21 D N -1.473 118.957 120.400 0.050 0.000 2.513 21 D HA 0.171 4.803 4.640 -0.014 0.000 0.222 21 D C 0.152 176.485 176.300 0.055 0.000 1.210 21 D CA -0.169 53.862 54.000 0.052 0.000 0.825 21 D CB 0.052 40.884 40.800 0.054 0.000 1.037 21 D HN 0.006 nan 8.370 nan 0.000 0.506 22 T N 0.313 114.899 114.554 0.054 0.000 2.928 22 T HA 0.600 4.941 4.350 -0.014 0.000 0.296 22 T C -0.614 174.129 174.700 0.072 0.000 1.000 22 T CA -0.721 61.416 62.100 0.062 0.000 0.989 22 T CB 2.167 71.055 68.868 0.034 0.000 1.005 22 T HN 0.163 nan 8.240 nan 0.000 0.442 23 V N 0.423 120.400 119.914 0.104 0.000 2.971 23 V HA 0.784 4.895 4.120 -0.014 0.000 0.309 23 V C -1.040 175.145 176.094 0.151 0.000 1.130 23 V CA -1.275 61.084 62.300 0.098 0.000 0.964 23 V CB 2.220 34.084 31.823 0.070 0.000 1.029 23 V HN 0.736 nan 8.190 nan 0.000 0.427 24 K N 2.651 123.123 120.400 0.119 0.000 2.213 24 K HA 0.840 5.151 4.320 -0.014 0.000 0.270 24 K C -1.245 175.438 176.600 0.140 0.000 1.002 24 K CA -0.491 55.882 56.287 0.143 0.000 0.868 24 K CB 1.274 33.828 32.500 0.090 0.000 1.093 24 K HN 0.816 nan 8.250 nan 0.000 0.454 25 L N 2.902 124.253 121.223 0.213 0.000 2.327 25 L HA 0.567 4.899 4.340 -0.014 0.000 0.258 25 L C -0.774 176.200 176.870 0.173 0.000 1.024 25 L CA -1.405 53.522 54.840 0.144 0.000 0.825 25 L CB 1.830 43.917 42.059 0.047 0.000 1.386 25 L HN 0.561 nan 8.230 nan 0.000 0.417 26 M N 1.857 121.523 119.600 0.111 0.000 2.061 26 M HA 0.324 4.796 4.480 -0.014 0.000 0.346 26 M C -0.037 176.334 176.300 0.118 0.000 1.112 26 M CA -0.337 55.029 55.300 0.110 0.000 1.021 26 M CB 0.988 33.630 32.600 0.071 0.000 1.530 26 M HN 0.609 nan 8.290 nan 0.000 0.437 27 S N 2.640 118.450 115.700 0.183 0.000 2.593 27 S HA 0.239 4.701 4.470 -0.014 0.000 0.269 27 S C 0.944 175.631 174.600 0.145 0.000 1.334 27 S CA -0.493 57.834 58.200 0.211 0.000 1.015 27 S CB 0.940 64.334 63.200 0.324 0.000 0.912 27 S HN 0.727 nan 8.310 nan 0.000 0.541 28 S N 1.234 117.024 115.700 0.150 0.000 2.469 28 S HA -0.080 4.381 4.470 -0.014 0.000 0.238 28 S C 1.746 176.415 174.600 0.114 0.000 0.998 28 S CA 0.593 58.865 58.200 0.120 0.000 0.957 28 S CB -0.643 62.636 63.200 0.132 0.000 0.764 28 S HN 0.691 nan 8.310 nan 0.000 0.514 29 N N 0.734 119.514 118.700 0.132 0.000 2.188 29 N HA -0.052 4.680 4.740 -0.014 0.000 0.184 29 N C 1.403 176.961 175.510 0.080 0.000 1.018 29 N CA 1.226 54.339 53.050 0.105 0.000 0.858 29 N CB -0.134 38.425 38.487 0.119 0.000 0.989 29 N HN 0.531 nan 8.380 nan 0.000 0.426 30 G N -0.904 107.947 108.800 0.085 0.000 2.148 30 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.203 30 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.203 30 G C 0.350 175.289 174.900 0.066 0.000 0.993 30 G CA 0.512 45.652 45.100 0.066 0.000 0.661 30 G HN 0.470 nan 8.290 nan 0.000 0.518 31 S N -1.202 114.547 115.700 0.083 0.000 3.831 31 S HA 0.949 5.410 4.470 -0.014 0.000 0.222 31 S C -0.039 174.619 174.600 0.098 0.000 1.036 31 S CA 0.813 59.059 58.200 0.076 0.000 1.519 31 S CB 0.934 64.173 63.200 0.066 0.000 1.039 31 S HN 1.518 nan 8.310 nan 0.000 0.690 32 M N 0.545 120.224 119.600 0.132 0.000 2.913 32 M HA 0.188 4.660 4.480 -0.014 0.000 0.233 32 M C -1.961 174.384 176.300 0.076 0.000 0.802 32 M CA -0.144 55.182 55.300 0.043 0.000 0.845 32 M CB 0.663 33.235 32.600 -0.047 0.000 1.644 32 M HN 0.490 nan 8.290 nan 0.000 0.596 33 T N 3.633 118.169 114.554 -0.030 0.000 2.817 33 T HA 0.640 4.982 4.350 -0.014 0.000 0.293 33 T C -1.195 173.457 174.700 -0.081 0.000 0.964 33 T CA 0.169 62.284 62.100 0.024 0.000 1.085 33 T CB 0.115 68.986 68.868 0.005 0.000 0.921 33 T HN 0.333 nan 8.240 nan 0.000 0.502 34 F N 2.091 122.063 119.950 0.037 0.000 2.508 34 F HA 0.648 5.166 4.527 -0.015 0.000 0.325 34 F C 0.390 176.200 175.800 0.017 0.000 1.090 34 F CA -1.170 56.850 58.000 0.034 0.000 0.945 34 F CB 1.724 40.732 39.000 0.014 0.000 1.156 34 F HN 0.271 nan 8.300 nan 0.000 0.463 35 R N 3.302 123.904 120.500 0.170 0.000 2.437 35 R HA 0.544 4.876 4.340 -0.014 0.000 0.310 35 R C -1.597 174.760 176.300 0.095 0.000 0.955 35 R CA -0.501 55.657 56.100 0.097 0.000 0.851 35 R CB 0.708 31.034 30.300 0.043 0.000 1.161 35 R HN 0.722 nan 8.270 nan 0.000 0.446 36 L N 5.497 126.761 121.223 0.068 0.000 2.499 36 L HA 0.140 4.472 4.340 -0.014 0.000 0.273 36 L C 0.342 177.214 176.870 0.004 0.000 1.195 36 L CA -0.046 54.812 54.840 0.030 0.000 0.882 36 L CB 0.245 42.328 42.059 0.040 0.000 1.133 36 L HN 0.531 nan 8.230 nan 0.000 0.483 37 L N 4.978 126.143 121.223 -0.097 0.000 2.461 37 L HA 0.025 4.357 4.340 -0.014 0.000 0.272 37 L C 1.096 177.975 176.870 0.016 0.000 1.197 37 L CA -0.115 54.648 54.840 -0.128 0.000 0.836 37 L CB 0.400 42.150 42.059 -0.515 0.000 1.105 37 L HN 0.641 nan 8.230 nan 0.000 0.477 38 L N 1.193 122.457 121.223 0.068 0.000 4.555 38 L HA -0.230 4.102 4.340 -0.014 0.000 0.431 38 L C -0.163 176.767 176.870 0.100 0.000 1.136 38 L CA 0.376 55.278 54.840 0.103 0.000 0.972 38 L CB -2.050 40.111 42.059 0.170 0.000 1.999 38 L HN 0.557 nan 8.230 nan 0.000 0.900 39 V N -4.900 115.083 119.914 0.115 0.000 3.102 39 V HA 0.941 5.052 4.120 -0.014 0.000 0.312 39 V C -0.866 175.312 176.094 0.141 0.000 1.135 39 V CA -0.645 61.711 62.300 0.093 0.000 1.022 39 V CB 2.819 34.682 31.823 0.067 0.000 1.056 39 V HN 0.081 nan 8.190 nan 0.000 0.436 40 D N 1.309 121.763 120.400 0.090 0.000 2.736 40 D HA 0.596 5.227 4.640 -0.014 0.000 0.243 40 D C -0.290 176.029 176.300 0.032 0.000 1.304 40 D CA 0.193 54.258 54.000 0.108 0.000 0.934 40 D CB 1.997 42.854 40.800 0.095 0.000 1.382 40 D HN 1.165 nan 8.370 nan 0.000 0.571 41 T N 0.949 115.524 114.554 0.036 0.000 2.934 41 T HA 0.731 5.073 4.350 -0.014 0.000 0.283 41 T C -2.469 172.239 174.700 0.012 0.000 1.005 41 T CA -2.016 60.086 62.100 0.003 0.000 1.041 41 T CB 1.493 70.367 68.868 0.011 0.000 1.042 41 T HN 0.055 nan 8.240 nan 0.000 0.505 42 P HA 0.231 nan 4.420 nan 0.000 0.268 42 P C -0.198 177.113 177.300 0.018 0.000 1.205 42 P CA -0.172 62.933 63.100 0.009 0.000 0.771 42 P CB 0.335 32.047 31.700 0.020 0.000 0.858 43 E N 1.523 121.735 120.200 0.019 0.000 2.398 43 E HA 0.127 4.469 4.350 -0.014 0.000 0.263 43 E C 0.663 177.276 176.600 0.022 0.000 1.046 43 E CA 0.551 56.966 56.400 0.025 0.000 0.908 43 E CB 0.195 29.914 29.700 0.031 0.000 0.963 43 E HN 0.530 nan 8.360 nan 0.000 0.431 44 T N 0.243 114.812 114.554 0.026 0.000 3.041 44 T HA 0.248 4.589 4.350 -0.014 0.000 0.276 44 T C 0.667 175.378 174.700 0.020 0.000 0.948 44 T CA -0.463 61.648 62.100 0.018 0.000 0.885 44 T CB 0.180 69.056 68.868 0.014 0.000 1.175 44 T HN 0.296 nan 8.240 nan 0.000 0.529 45 K N 0.402 120.822 120.400 0.033 0.000 2.424 45 K HA 0.256 4.567 4.320 -0.014 0.000 0.198 45 K C 0.160 176.779 176.600 0.031 0.000 1.190 45 K CA 0.050 56.351 56.287 0.023 0.000 0.935 45 K CB 0.026 32.534 32.500 0.013 0.000 1.087 45 K HN 0.528 nan 8.250 nan 0.000 0.524 46 H N 3.860 122.917 119.070 -0.022 0.000 2.646 46 H HA 0.090 4.636 4.556 -0.015 0.000 0.325 46 H C -1.538 173.783 175.328 -0.013 0.000 1.075 46 H CA -1.511 54.524 56.048 -0.021 0.000 1.421 46 H CB 1.474 31.220 29.762 -0.026 0.000 1.461 46 H HN -0.153 nan 8.280 nan 0.000 0.525 47 P HA -0.155 nan 4.420 nan 0.000 0.227 47 P C -0.644 176.739 177.300 0.139 0.000 1.145 47 P CA 1.147 64.255 63.100 0.013 0.000 0.769 47 P CB 0.185 31.832 31.700 -0.089 0.000 0.769 48 K N 0.459 121.050 120.400 0.318 0.000 2.293 48 K HA 0.263 4.575 4.320 -0.014 0.000 0.267 48 K C 0.723 177.377 176.600 0.091 0.000 1.010 48 K CA -0.607 55.783 56.287 0.173 0.000 0.875 48 K CB 1.186 33.765 32.500 0.131 0.000 1.106 48 K HN -0.214 nan 8.250 nan 0.000 0.450 49 K N 0.879 121.311 120.400 0.053 0.000 3.578 49 K HA -0.224 4.088 4.320 -0.014 0.000 0.268 49 K C 0.747 177.361 176.600 0.024 0.000 0.986 49 K CA 0.789 57.092 56.287 0.028 0.000 1.133 49 K CB -1.149 31.360 32.500 0.015 0.000 1.317 49 K HN 1.081 nan 8.250 nan 0.000 0.517 50 G N -0.277 108.546 108.800 0.039 0.000 2.554 50 G HA2 -0.310 3.641 3.960 -0.014 0.000 0.253 50 G HA3 -0.310 3.641 3.960 -0.014 0.000 0.253 50 G C -0.401 174.510 174.900 0.019 0.000 1.172 50 G CA -0.088 45.027 45.100 0.026 0.000 0.950 50 G HN 0.424 nan 8.290 nan 0.000 0.557 51 V N 2.632 122.547 119.914 0.001 0.000 2.259 51 V HA 0.399 4.510 4.120 -0.014 0.000 0.267 51 V C 0.550 176.632 176.094 -0.020 0.000 1.051 51 V CA -0.173 62.123 62.300 -0.007 0.000 0.830 51 V CB 0.516 32.330 31.823 -0.015 0.000 1.080 51 V HN 0.596 nan 8.190 nan 0.000 0.467 52 E N 2.622 122.814 120.200 -0.013 0.000 2.408 52 E HA 0.155 4.496 4.350 -0.014 0.000 0.259 52 E C 0.167 176.736 176.600 -0.051 0.000 1.110 52 E CA -0.370 56.016 56.400 -0.024 0.000 0.929 52 E CB 1.076 30.771 29.700 -0.010 0.000 0.971 52 E HN 0.440 nan 8.360 nan 0.000 0.438 53 K N 1.275 121.629 120.400 -0.077 0.000 2.412 53 K HA -0.080 4.232 4.320 -0.014 0.000 0.281 53 K C -0.799 175.732 176.600 -0.115 0.000 1.027 53 K CA 0.316 56.482 56.287 -0.201 0.000 0.989 53 K CB 0.109 32.478 32.500 -0.217 0.000 0.935 53 K HN 0.551 nan 8.250 nan 0.000 0.475 54 Y N 0.050 120.310 120.300 -0.067 0.000 4.936 54 Y HA -0.274 4.272 4.550 -0.007 0.000 0.266 54 Y C 1.347 177.213 175.900 -0.057 0.000 0.909 54 Y CA 0.898 58.953 58.100 -0.075 0.000 1.828 54 Y CB -2.052 36.335 38.460 -0.122 0.000 1.283 54 Y HN 0.905 nan 8.280 nan 0.000 0.511 55 G N 0.428 109.251 108.800 0.038 0.000 2.514 55 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.217 55 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.217 55 G C -0.497 174.424 174.900 0.034 0.000 1.198 55 G CA 1.767 46.884 45.100 0.028 0.000 0.780 55 G HN 0.407 nan 8.290 nan 0.000 0.565 56 P HA -0.024 nan 4.420 nan 0.000 0.217 56 P C 1.610 178.941 177.300 0.053 0.000 1.150 56 P CA 1.218 64.332 63.100 0.023 0.000 0.832 56 P CB 0.065 31.765 31.700 -0.000 0.000 0.787 57 E N 0.186 120.428 120.200 0.071 0.000 2.047 57 E HA -0.100 4.242 4.350 -0.014 0.000 0.191 57 E C 2.152 178.831 176.600 0.131 0.000 0.987 57 E CA 1.503 57.972 56.400 0.116 0.000 0.799 57 E CB -1.598 28.203 29.700 0.168 0.000 0.752 57 E HN 0.170 nan 8.360 nan 0.000 0.449 58 A N 1.450 124.327 122.820 0.094 0.000 1.883 58 A HA -0.179 4.132 4.320 -0.014 0.000 0.217 58 A C 2.524 180.181 177.584 0.121 0.000 1.186 58 A CA 2.041 54.120 52.037 0.070 0.000 0.624 58 A CB -0.743 18.270 19.000 0.021 0.000 0.822 58 A HN 0.226 nan 8.150 nan 0.000 0.444 59 S N -0.143 115.611 115.700 0.090 0.000 2.370 59 S HA -0.083 4.379 4.470 -0.014 0.000 0.226 59 S C 2.300 176.957 174.600 0.096 0.000 1.033 59 S CA 1.303 59.551 58.200 0.081 0.000 1.011 59 S CB -0.499 62.733 63.200 0.052 0.000 0.852 59 S HN 0.816 nan 8.310 nan 0.000 0.457 60 A N 0.756 123.638 122.820 0.104 0.000 1.898 60 A HA -0.037 4.275 4.320 -0.014 0.000 0.216 60 A C 1.875 179.523 177.584 0.106 0.000 1.181 60 A CA 1.236 53.325 52.037 0.087 0.000 0.620 60 A CB -0.822 18.226 19.000 0.080 0.000 0.819 60 A HN 0.468 nan 8.150 nan 0.000 0.442 61 F N 1.368 121.325 119.950 0.011 0.000 2.046 61 F HA -0.195 4.324 4.527 -0.014 0.000 0.297 61 F C 2.612 178.414 175.800 0.003 0.000 1.123 61 F CA 2.499 60.503 58.000 0.007 0.000 1.199 61 F CB -0.743 38.261 39.000 0.007 0.000 0.972 61 F HN 0.221 nan 8.300 nan 0.000 0.474 62 T N 0.408 115.128 114.554 0.277 0.000 2.684 62 T HA -0.292 4.050 4.350 -0.014 0.000 0.267 62 T C 1.976 176.697 174.700 0.034 0.000 1.036 62 T CA 1.892 64.081 62.100 0.149 0.000 1.148 62 T CB -0.428 68.521 68.868 0.135 0.000 0.863 62 T HN 0.230 nan 8.240 nan 0.000 0.436 63 K N 1.074 121.493 120.400 0.031 0.000 2.020 63 K HA -0.235 4.077 4.320 -0.014 0.000 0.212 63 K C 2.338 178.918 176.600 -0.035 0.000 1.050 63 K CA 1.865 58.154 56.287 0.003 0.000 0.929 63 K CB -0.137 32.370 32.500 0.012 0.000 0.714 63 K HN 0.145 nan 8.250 nan 0.000 0.443 64 K N 0.755 121.112 120.400 -0.071 0.000 2.032 64 K HA -0.176 4.136 4.320 -0.014 0.000 0.209 64 K C 2.127 178.644 176.600 -0.138 0.000 1.048 64 K CA 2.002 58.219 56.287 -0.117 0.000 0.927 64 K CB -0.247 32.152 32.500 -0.169 0.000 0.712 64 K HN 0.225 nan 8.250 nan 0.000 0.441 65 M N 0.248 119.737 119.600 -0.185 0.000 2.086 65 M HA -0.142 4.330 4.480 -0.014 0.000 0.261 65 M C 1.899 178.153 176.300 -0.078 0.000 1.067 65 M CA 1.999 57.203 55.300 -0.161 0.000 1.116 65 M CB 0.007 32.501 32.600 -0.175 0.000 1.348 65 M HN 0.196 nan 8.290 nan 0.000 0.407 66 V N -2.911 116.973 119.914 -0.050 0.000 2.649 66 V HA -0.072 4.039 4.120 -0.014 0.000 0.248 66 V C 1.513 177.590 176.094 -0.028 0.000 1.054 66 V CA 1.535 63.817 62.300 -0.030 0.000 1.073 66 V CB -1.020 30.793 31.823 -0.018 0.000 0.699 66 V HN 0.483 nan 8.190 nan 0.000 0.463 67 E N 1.096 121.276 120.200 -0.032 0.000 2.208 67 E HA -0.074 4.268 4.350 -0.014 0.000 0.193 67 E C 1.729 178.311 176.600 -0.030 0.000 0.988 67 E CA 1.356 57.741 56.400 -0.026 0.000 0.828 67 E CB -0.233 29.454 29.700 -0.022 0.000 0.763 67 E HN 0.757 nan 8.360 nan 0.000 0.478 68 N N 0.245 118.920 118.700 -0.042 0.000 2.336 68 N HA 0.097 4.829 4.740 -0.014 0.000 0.189 68 N C -0.062 175.428 175.510 -0.033 0.000 1.113 68 N CA -0.468 52.559 53.050 -0.040 0.000 0.858 68 N CB 0.484 38.938 38.487 -0.054 0.000 0.970 68 N HN -0.013 nan 8.380 nan 0.000 0.471 69 A N 1.086 123.888 122.820 -0.030 0.000 2.371 69 A HA 0.142 4.453 4.320 -0.014 0.000 0.257 69 A C 1.000 178.574 177.584 -0.016 0.000 1.089 69 A CA -0.185 51.840 52.037 -0.022 0.000 0.794 69 A CB 0.660 19.649 19.000 -0.018 0.000 1.029 69 A HN 0.144 nan 8.150 nan 0.000 0.488 70 K N 0.537 120.929 120.400 -0.013 0.000 2.076 70 K HA -0.018 4.294 4.320 -0.014 0.000 0.204 70 K C -0.079 176.515 176.600 -0.011 0.000 1.051 70 K CA 1.149 57.429 56.287 -0.011 0.000 0.949 70 K CB -0.031 32.463 32.500 -0.011 0.000 0.726 70 K HN 0.634 nan 8.250 nan 0.000 0.443 71 K N 0.739 121.133 120.400 -0.010 0.000 2.427 71 K HA 0.396 4.708 4.320 -0.014 0.000 0.252 71 K C -1.043 175.552 176.600 -0.008 0.000 0.931 71 K CA -0.547 55.733 56.287 -0.011 0.000 0.793 71 K CB 2.395 34.886 32.500 -0.014 0.000 1.211 71 K HN -0.147 nan 8.250 nan 0.000 0.426 72 I N 2.462 123.023 120.570 -0.016 0.000 2.433 72 I HA 0.355 4.516 4.170 -0.014 0.000 0.292 72 I C -0.387 175.710 176.117 -0.034 0.000 1.001 72 I CA -0.560 60.728 61.300 -0.020 0.000 1.119 72 I CB 1.787 39.761 38.000 -0.044 0.000 1.289 72 I HN 0.681 nan 8.210 nan 0.000 0.438 73 E N 4.415 124.609 120.200 -0.010 0.000 2.317 73 E HA 0.589 4.931 4.350 -0.014 0.000 0.270 73 E C -1.066 175.511 176.600 -0.038 0.000 0.885 73 E CA -0.835 55.541 56.400 -0.040 0.000 0.760 73 E CB 3.391 33.056 29.700 -0.058 0.000 1.227 73 E HN 0.428 nan 8.360 nan 0.000 0.434 74 V N -0.638 119.181 119.914 -0.159 0.000 2.513 74 V HA 0.601 4.712 4.120 -0.014 0.000 0.299 74 V C -0.504 175.442 176.094 -0.247 0.000 1.035 74 V CA -0.637 61.484 62.300 -0.297 0.000 0.889 74 V CB 1.645 33.090 31.823 -0.630 0.000 0.988 74 V HN 0.800 nan 8.190 nan 0.000 0.440 75 E N 3.741 123.859 120.200 -0.137 0.000 2.216 75 E HA 0.522 4.863 4.350 -0.014 0.000 0.260 75 E C -1.640 174.969 176.600 0.014 0.000 0.880 75 E CA -0.682 55.737 56.400 0.033 0.000 0.765 75 E CB 1.371 31.289 29.700 0.363 0.000 1.174 75 E HN 0.676 nan 8.360 nan 0.000 0.417 76 F N 2.289 122.391 119.950 0.255 0.000 2.371 76 F HA 0.213 4.732 4.527 -0.014 0.000 0.329 76 F C 1.264 177.207 175.800 0.239 0.000 1.107 76 F CA -0.265 57.871 58.000 0.227 0.000 1.137 76 F CB 0.704 39.846 39.000 0.236 0.000 1.214 76 F HN 0.491 nan 8.300 nan 0.000 0.536 77 D N 0.737 121.362 120.400 0.375 0.000 2.403 77 D HA 0.153 4.785 4.640 -0.014 0.000 0.278 77 D C 0.860 177.297 176.300 0.227 0.000 1.230 77 D CA -0.033 54.146 54.000 0.297 0.000 1.062 77 D CB 0.777 41.718 40.800 0.234 0.000 1.119 77 D HN 0.414 nan 8.370 nan 0.000 0.557 78 K N -0.829 119.665 120.400 0.156 0.000 2.314 78 K HA 0.198 4.509 4.320 -0.014 0.000 0.198 78 K C 1.055 177.704 176.600 0.083 0.000 1.045 78 K CA 0.247 56.600 56.287 0.110 0.000 0.988 78 K CB 0.370 32.919 32.500 0.081 0.000 0.783 78 K HN 0.313 nan 8.250 nan 0.000 0.484 79 G N 0.701 109.553 108.800 0.087 0.000 3.227 79 G HA2 0.033 3.985 3.960 -0.014 0.000 0.171 79 G HA3 0.033 3.985 3.960 -0.014 0.000 0.171 79 G C -0.730 174.197 174.900 0.046 0.000 1.463 79 G CA -0.516 44.619 45.100 0.058 0.000 1.016 79 G HN 0.089 nan 8.290 nan 0.000 0.594 80 Q N 0.305 120.127 119.800 0.036 0.000 2.395 80 Q HA 0.201 4.533 4.340 -0.014 0.000 0.271 80 Q C 0.179 176.204 176.000 0.042 0.000 1.026 80 Q CA 0.200 56.010 55.803 0.012 0.000 0.900 80 Q CB 1.465 30.197 28.738 -0.010 0.000 1.266 80 Q HN 0.583 nan 8.270 nan 0.000 0.430 81 R N 0.359 120.852 120.500 -0.012 0.000 2.334 81 R HA 0.111 4.442 4.340 -0.014 0.000 0.212 81 R C 0.229 176.558 176.300 0.049 0.000 0.897 81 R CA 0.796 56.903 56.100 0.010 0.000 1.056 81 R CB 0.658 30.766 30.300 -0.321 0.000 1.046 81 R HN 0.891 nan 8.270 nan 0.000 0.513 82 T N -1.358 113.193 114.554 -0.005 0.000 2.896 82 T HA 0.313 4.654 4.350 -0.014 0.000 0.297 82 T C -0.734 173.953 174.700 -0.022 0.000 1.108 82 T CA -1.164 60.923 62.100 -0.022 0.000 1.004 82 T CB 2.371 71.201 68.868 -0.063 0.000 1.159 82 T HN -0.021 nan 8.240 nan 0.000 0.499 83 D N 0.146 120.535 120.400 -0.018 0.000 2.539 83 D HA 0.243 4.875 4.640 -0.014 0.000 0.276 83 D C 1.238 177.481 176.300 -0.096 0.000 1.206 83 D CA -1.008 52.973 54.000 -0.033 0.000 1.081 83 D CB 0.718 41.533 40.800 0.025 0.000 1.142 83 D HN 0.766 nan 8.370 nan 0.000 0.595 84 K N -1.072 119.209 120.400 -0.199 0.000 2.442 84 K HA -0.121 4.190 4.320 -0.014 0.000 0.198 84 K C 0.604 176.932 176.600 -0.454 0.000 1.042 84 K CA 0.850 56.928 56.287 -0.349 0.000 0.958 84 K CB -0.442 31.780 32.500 -0.462 0.000 0.766 84 K HN 0.360 nan 8.250 nan 0.000 0.474 85 Y N 0.688 120.955 120.300 -0.055 0.000 2.457 85 Y HA 0.249 4.791 4.550 -0.013 0.000 0.263 85 Y C 1.410 177.279 175.900 -0.051 0.000 1.164 85 Y CA 0.191 58.263 58.100 -0.046 0.000 1.274 85 Y CB 0.749 39.184 38.460 -0.042 0.000 1.097 85 Y HN 0.358 nan 8.280 nan 0.000 0.523 86 G N 0.815 109.626 108.800 0.019 0.000 2.143 86 G HA2 -0.294 3.657 3.960 -0.014 0.000 0.249 86 G HA3 -0.294 3.657 3.960 -0.014 0.000 0.249 86 G C 0.261 175.138 174.900 -0.037 0.000 0.981 86 G CA -0.356 44.734 45.100 -0.017 0.000 0.665 86 G HN 0.322 nan 8.290 nan 0.000 0.528 87 R N 0.320 120.814 120.500 -0.009 0.000 2.410 87 R HA 0.502 4.833 4.340 -0.014 0.000 0.288 87 R C 1.093 177.306 176.300 -0.146 0.000 1.051 87 R CA 0.083 56.137 56.100 -0.078 0.000 1.021 87 R CB 0.887 31.183 30.300 -0.007 0.000 1.032 87 R HN 0.277 nan 8.270 nan 0.000 0.481 88 G N 2.675 111.241 108.800 -0.391 0.000 2.441 88 G HA2 0.260 4.212 3.960 -0.014 0.000 0.243 88 G HA3 0.260 4.212 3.960 -0.014 0.000 0.243 88 G C -0.313 174.596 174.900 0.016 0.000 1.281 88 G CA -0.545 44.331 45.100 -0.374 0.000 0.854 88 G HN 0.359 nan 8.290 nan 0.000 0.560 89 L N 1.803 123.159 121.223 0.221 0.000 2.280 89 L HA 0.689 5.020 4.340 -0.014 0.000 0.287 89 L C 0.408 177.394 176.870 0.193 0.000 1.023 89 L CA -0.415 54.535 54.840 0.183 0.000 0.819 89 L CB 1.324 43.460 42.059 0.127 0.000 1.212 89 L HN 0.722 nan 8.230 nan 0.000 0.420 90 A N 2.539 125.385 122.820 0.043 0.000 2.581 90 A HA 0.722 5.033 4.320 -0.014 0.000 0.290 90 A C -1.977 175.442 177.584 -0.275 0.000 1.119 90 A CA -0.530 51.401 52.037 -0.176 0.000 0.670 90 A CB 1.001 19.861 19.000 -0.232 0.000 1.280 90 A HN 0.421 nan 8.150 nan 0.000 0.425 91 Y N 0.350 120.648 120.300 -0.004 0.000 2.350 91 Y HA 0.567 5.108 4.550 -0.015 0.000 0.340 91 Y C 0.328 176.126 175.900 -0.169 0.000 1.006 91 Y CA -0.136 57.933 58.100 -0.053 0.000 1.166 91 Y CB 0.878 39.383 38.460 0.075 0.000 1.168 91 Y HN 0.401 nan 8.280 nan 0.000 0.502 92 I N 4.263 124.758 120.570 -0.125 0.000 2.392 92 I HA 0.275 4.436 4.170 -0.014 0.000 0.295 92 I C -1.006 174.954 176.117 -0.263 0.000 0.985 92 I CA -0.919 60.296 61.300 -0.142 0.000 1.221 92 I CB 1.081 39.004 38.000 -0.128 0.000 1.366 92 I HN 0.477 nan 8.210 nan 0.000 0.467 93 Y N 3.919 124.192 120.300 -0.045 0.000 2.393 93 Y HA 0.642 5.185 4.550 -0.013 0.000 0.341 93 Y C 0.174 176.049 175.900 -0.042 0.000 0.988 93 Y CA -0.880 57.201 58.100 -0.031 0.000 1.078 93 Y CB 2.015 40.451 38.460 -0.041 0.000 1.203 93 Y HN 0.539 nan 8.280 nan 0.000 0.453 94 A N 2.418 125.298 122.820 0.099 0.000 2.310 94 A HA 0.523 4.835 4.320 -0.014 0.000 0.304 94 A C -0.494 177.121 177.584 0.051 0.000 1.231 94 A CA -0.711 51.352 52.037 0.043 0.000 0.799 94 A CB 0.142 19.144 19.000 0.004 0.000 1.162 94 A HN 0.902 nan 8.150 nan 0.000 0.486 95 D N 2.112 122.534 120.400 0.037 0.000 2.686 95 D HA -0.211 4.421 4.640 -0.014 0.000 0.235 95 D C 1.173 177.498 176.300 0.041 0.000 1.160 95 D CA 2.414 56.428 54.000 0.023 0.000 0.645 95 D CB -1.146 39.658 40.800 0.007 0.000 1.039 95 D HN 1.921 nan 8.370 nan 0.000 0.423 96 G N -0.593 108.251 108.800 0.073 0.000 2.155 96 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.257 96 G HA3 -0.350 3.602 3.960 -0.014 0.000 0.257 96 G C 0.255 175.272 174.900 0.195 0.000 0.983 96 G CA 0.606 45.759 45.100 0.088 0.000 0.676 96 G HN 0.386 nan 8.290 nan 0.000 0.528 97 K N 0.187 120.696 120.400 0.182 0.000 2.235 97 K HA 0.414 4.726 4.320 -0.014 0.000 0.266 97 K C 0.375 177.015 176.600 0.067 0.000 0.980 97 K CA -0.797 55.569 56.287 0.132 0.000 0.849 97 K CB 1.359 33.899 32.500 0.068 0.000 1.098 97 K HN 0.296 nan 8.250 nan 0.000 0.445 98 M N 4.770 124.339 119.600 -0.051 0.000 2.251 98 M HA -0.040 4.431 4.480 -0.014 0.000 0.346 98 M C 0.875 177.081 176.300 -0.156 0.000 1.499 98 M CA -0.032 55.031 55.300 -0.394 0.000 1.128 98 M CB 0.581 32.913 32.600 -0.446 0.000 1.809 98 M HN 0.385 nan 8.290 nan 0.000 0.464 99 V N 4.914 124.744 119.914 -0.140 0.000 2.332 99 V HA -0.323 3.788 4.120 -0.014 0.000 0.248 99 V C 1.671 177.773 176.094 0.013 0.000 1.055 99 V CA 2.298 64.597 62.300 -0.001 0.000 1.038 99 V CB -1.119 30.707 31.823 0.006 0.000 0.651 99 V HN 0.835 nan 8.190 nan 0.000 0.450 100 N N 0.434 119.121 118.700 -0.021 0.000 2.061 100 N HA -0.208 4.523 4.740 -0.014 0.000 0.193 100 N C 1.886 177.408 175.510 0.020 0.000 1.030 100 N CA 1.578 54.649 53.050 0.035 0.000 0.856 100 N CB -0.462 38.095 38.487 0.115 0.000 1.023 100 N HN 0.503 nan 8.380 nan 0.000 0.424 101 E N 0.921 121.122 120.200 0.001 0.000 2.072 101 E HA -0.061 4.280 4.350 -0.014 0.000 0.191 101 E C 1.811 178.397 176.600 -0.024 0.000 0.985 101 E CA 0.990 57.378 56.400 -0.021 0.000 0.801 101 E CB -0.202 29.493 29.700 -0.008 0.000 0.750 101 E HN 0.307 nan 8.360 nan 0.000 0.452 102 A N 1.512 124.346 122.820 0.024 0.000 1.892 102 A HA -0.191 4.121 4.320 -0.014 0.000 0.218 102 A C 2.495 180.035 177.584 -0.074 0.000 1.188 102 A CA 1.595 53.682 52.037 0.083 0.000 0.631 102 A CB -0.871 18.287 19.000 0.265 0.000 0.822 102 A HN 0.320 nan 8.150 nan 0.000 0.447 103 L N -0.814 120.341 121.223 -0.113 0.000 2.017 103 L HA -0.168 4.164 4.340 -0.014 0.000 0.208 103 L C 2.587 179.319 176.870 -0.230 0.000 1.073 103 L CA 1.180 55.833 54.840 -0.311 0.000 0.745 103 L CB -0.505 41.467 42.059 -0.144 0.000 0.894 103 L HN 0.268 nan 8.230 nan 0.000 0.432 104 V N -0.274 119.575 119.914 -0.109 0.000 2.295 104 V HA -0.290 3.821 4.120 -0.014 0.000 0.246 104 V C 2.670 178.735 176.094 -0.048 0.000 1.049 104 V CA 1.843 64.115 62.300 -0.047 0.000 1.024 104 V CB -0.554 31.257 31.823 -0.020 0.000 0.648 104 V HN 0.413 nan 8.190 nan 0.000 0.447 105 R N 0.476 120.930 120.500 -0.077 0.000 2.117 105 R HA -0.169 4.163 4.340 -0.014 0.000 0.243 105 R C 2.070 178.328 176.300 -0.069 0.000 1.143 105 R CA 1.606 57.667 56.100 -0.065 0.000 0.968 105 R CB -0.495 29.774 30.300 -0.052 0.000 0.863 105 R HN 0.450 nan 8.270 nan 0.000 0.444 106 Q N -0.618 119.094 119.800 -0.147 0.000 2.444 106 Q HA 0.167 4.499 4.340 -0.014 0.000 0.206 106 Q C 0.567 176.460 176.000 -0.179 0.000 0.948 106 Q CA 0.862 56.554 55.803 -0.185 0.000 0.946 106 Q CB 0.367 28.867 28.738 -0.396 0.000 1.027 106 Q HN 0.604 nan 8.270 nan 0.000 0.513 107 G N 1.288 110.019 108.800 -0.114 0.000 2.221 107 G HA2 -0.253 3.698 3.960 -0.014 0.000 0.265 107 G HA3 -0.253 3.698 3.960 -0.014 0.000 0.265 107 G C 0.439 175.114 174.900 -0.374 0.000 1.041 107 G CA 0.359 45.368 45.100 -0.152 0.000 0.807 107 G HN 0.418 nan 8.290 nan 0.000 0.502 108 L N -0.832 120.198 121.223 -0.321 0.000 2.728 108 L HA 0.644 4.975 4.340 -0.014 0.000 0.238 108 L C 1.112 177.851 176.870 -0.219 0.000 1.143 108 L CA 0.629 55.281 54.840 -0.314 0.000 0.937 108 L CB 0.190 42.032 42.059 -0.361 0.000 1.225 108 L HN 0.670 nan 8.230 nan 0.000 0.507 109 A N 0.308 123.012 122.820 -0.194 0.000 2.601 109 A HA 0.649 4.960 4.320 -0.014 0.000 0.291 109 A C -1.409 176.140 177.584 -0.057 0.000 1.075 109 A CA -0.774 51.195 52.037 -0.114 0.000 0.671 109 A CB 1.475 20.440 19.000 -0.059 0.000 1.277 109 A HN 0.030 nan 8.150 nan 0.000 0.417 110 K N 0.600 120.987 120.400 -0.021 0.000 2.281 110 K HA 0.735 5.046 4.320 -0.014 0.000 0.242 110 K C -0.752 175.880 176.600 0.053 0.000 0.971 110 K CA -0.829 55.513 56.287 0.093 0.000 0.834 110 K CB 1.815 34.382 32.500 0.111 0.000 1.181 110 K HN 0.316 nan 8.250 nan 0.000 0.435 111 V N 1.070 121.024 119.914 0.066 0.000 2.572 111 V HA 0.384 4.495 4.120 -0.014 0.000 0.291 111 V C 0.125 176.194 176.094 -0.042 0.000 1.039 111 V CA 0.153 62.466 62.300 0.021 0.000 1.055 111 V CB 0.328 32.163 31.823 0.021 0.000 0.969 111 V HN 0.974 nan 8.190 nan 0.000 0.482 112 A N 3.648 126.420 122.820 -0.080 0.000 2.581 112 A HA 0.740 5.051 4.320 -0.014 0.000 0.290 112 A C -0.934 176.499 177.584 -0.251 0.000 1.119 112 A CA -0.754 51.118 52.037 -0.274 0.000 0.670 112 A CB 0.596 19.333 19.000 -0.437 0.000 1.280 112 A HN 0.945 nan 8.150 nan 0.000 0.425 113 Y N -1.839 118.312 120.300 -0.249 0.000 3.078 113 Y HA -0.161 4.380 4.550 -0.014 0.000 0.202 113 Y C 0.274 175.713 175.900 -0.769 0.000 1.322 113 Y CA 0.420 58.158 58.100 -0.604 0.000 1.118 113 Y CB -2.292 35.983 38.460 -0.308 0.000 1.343 113 Y HN 0.485 nan 8.280 nan 0.000 0.499 114 V N 1.353 120.999 119.914 -0.446 0.000 2.370 114 V HA 0.097 4.208 4.120 -0.014 0.000 0.257 114 V C -0.004 175.955 176.094 -0.226 0.000 1.064 114 V CA -0.349 61.813 62.300 -0.229 0.000 0.975 114 V CB -0.394 31.378 31.823 -0.086 0.000 1.067 114 V HN 0.192 nan 8.190 nan 0.000 0.485 115 Y N 3.623 123.983 120.300 0.100 0.000 2.402 115 Y HA 0.437 4.979 4.550 -0.014 0.000 0.332 115 Y C 0.704 176.643 175.900 0.065 0.000 0.960 115 Y CA -1.449 56.697 58.100 0.078 0.000 1.228 115 Y CB 0.851 39.356 38.460 0.076 0.000 1.120 115 Y HN 0.495 nan 8.280 nan 0.000 0.491 116 K N 4.788 125.305 120.400 0.194 0.000 2.414 116 K HA 0.067 4.379 4.320 -0.014 0.000 0.272 116 K C -1.538 175.134 176.600 0.121 0.000 0.993 116 K CA -1.083 55.281 56.287 0.127 0.000 0.964 116 K CB 0.536 33.092 32.500 0.093 0.000 0.925 116 K HN 0.384 nan 8.250 nan 0.000 0.487 117 P HA 0.032 nan 4.420 nan 0.000 0.257 117 P C -0.717 176.643 177.300 0.100 0.000 1.281 117 P CA 0.190 63.341 63.100 0.085 0.000 0.826 117 P CB 0.305 32.044 31.700 0.065 0.000 1.237 118 N N 2.842 121.616 118.700 0.124 0.000 3.178 118 N HA 0.022 4.754 4.740 -0.014 0.000 0.300 118 N C 0.391 175.989 175.510 0.146 0.000 1.242 118 N CA 0.185 53.316 53.050 0.136 0.000 1.192 118 N CB -0.645 37.924 38.487 0.137 0.000 1.463 118 N HN 0.314 nan 8.380 nan 0.000 0.539 119 N N -1.691 117.091 118.700 0.136 0.000 2.381 119 N HA 0.029 4.761 4.740 -0.014 0.000 0.257 119 N C 0.500 176.074 175.510 0.106 0.000 1.409 119 N CA -0.268 52.865 53.050 0.138 0.000 0.836 119 N CB -0.318 38.228 38.487 0.098 0.000 1.384 119 N HN -0.167 nan 8.380 nan 0.000 0.490 120 T N 0.106 114.696 114.554 0.059 0.000 2.665 120 T HA -0.150 4.191 4.350 -0.014 0.000 0.268 120 T C 0.683 175.299 174.700 -0.140 0.000 1.035 120 T CA 1.530 63.562 62.100 -0.114 0.000 1.151 120 T CB -0.295 68.409 68.868 -0.272 0.000 0.862 120 T HN 0.420 nan 8.240 nan 0.000 0.438 121 H N 0.442 119.528 119.070 0.026 0.000 2.524 121 H HA 0.292 4.840 4.556 -0.014 0.000 0.280 121 H C 1.937 177.323 175.328 0.097 0.000 1.018 121 H CA -0.097 55.934 56.048 -0.029 0.000 1.165 121 H CB -0.161 29.428 29.762 -0.287 0.000 1.411 121 H HN 0.565 nan 8.280 nan 0.000 0.569 122 E N 0.945 121.262 120.200 0.195 0.000 2.070 122 E HA -0.215 4.127 4.350 -0.014 0.000 0.197 122 E C 1.363 178.030 176.600 0.112 0.000 1.004 122 E CA 1.112 57.598 56.400 0.143 0.000 0.805 122 E CB 0.449 30.208 29.700 0.098 0.000 0.744 122 E HN 0.254 nan 8.360 nan 0.000 0.451 123 Q N -0.382 119.483 119.800 0.110 0.000 2.084 123 Q HA -0.186 4.146 4.340 -0.014 0.000 0.202 123 Q C 2.031 178.087 176.000 0.094 0.000 0.978 123 Q CA 1.732 57.583 55.803 0.081 0.000 0.844 123 Q CB -0.761 28.018 28.738 0.068 0.000 0.898 123 Q HN 0.502 nan 8.270 nan 0.000 0.426 124 H N 0.775 119.864 119.070 0.032 0.000 2.290 124 H HA -0.056 4.492 4.556 -0.013 0.000 0.298 124 H C 1.983 177.310 175.328 -0.001 0.000 1.087 124 H CA 1.754 57.804 56.048 0.002 0.000 1.291 124 H CB -0.283 29.464 29.762 -0.024 0.000 1.369 124 H HN 0.120 nan 8.280 nan 0.000 0.492 125 L N -0.244 120.973 121.223 -0.010 0.000 2.083 125 L HA -0.165 4.167 4.340 -0.014 0.000 0.209 125 L C 2.792 179.623 176.870 -0.065 0.000 1.083 125 L CA 1.176 55.981 54.840 -0.058 0.000 0.752 125 L CB -0.385 41.712 42.059 0.063 0.000 0.899 125 L HN 0.281 nan 8.230 nan 0.000 0.433 126 R N 1.005 121.489 120.500 -0.027 0.000 2.081 126 R HA -0.155 4.176 4.340 -0.014 0.000 0.235 126 R C 2.261 178.514 176.300 -0.079 0.000 1.131 126 R CA 1.512 57.586 56.100 -0.043 0.000 0.960 126 R CB -0.421 29.866 30.300 -0.023 0.000 0.856 126 R HN 0.550 nan 8.270 nan 0.000 0.436 127 K N 0.203 120.551 120.400 -0.085 0.000 2.057 127 K HA -0.018 4.294 4.320 -0.014 0.000 0.207 127 K C 2.158 178.683 176.600 -0.125 0.000 1.049 127 K CA 1.718 57.947 56.287 -0.096 0.000 0.931 127 K CB -0.300 32.154 32.500 -0.077 0.000 0.714 127 K HN -0.092 nan 8.250 nan 0.000 0.440 128 S N 1.313 116.910 115.700 -0.171 0.000 2.382 128 S HA -0.173 4.289 4.470 -0.014 0.000 0.228 128 S C 1.977 176.514 174.600 -0.105 0.000 1.027 128 S CA 1.376 59.485 58.200 -0.152 0.000 0.991 128 S CB -0.160 62.922 63.200 -0.198 0.000 0.823 128 S HN 0.425 nan 8.310 nan 0.000 0.469 129 E N 1.047 121.191 120.200 -0.094 0.000 2.106 129 E HA -0.115 4.227 4.350 -0.014 0.000 0.192 129 E C 2.138 178.613 176.600 -0.209 0.000 0.984 129 E CA 0.900 57.252 56.400 -0.082 0.000 0.806 129 E CB -0.197 29.472 29.700 -0.052 0.000 0.750 129 E HN 0.488 nan 8.360 nan 0.000 0.458 130 A N 0.658 123.364 122.820 -0.190 0.000 1.902 130 A HA -0.244 4.068 4.320 -0.014 0.000 0.217 130 A C 2.101 179.568 177.584 -0.196 0.000 1.181 130 A CA 1.695 53.600 52.037 -0.219 0.000 0.623 130 A CB -0.546 18.360 19.000 -0.157 0.000 0.818 130 A HN 0.249 nan 8.150 nan 0.000 0.443 131 Q N -0.158 119.558 119.800 -0.140 0.000 2.050 131 Q HA -0.027 4.304 4.340 -0.014 0.000 0.202 131 Q C 2.109 178.052 176.000 -0.095 0.000 0.980 131 Q CA 2.167 57.908 55.803 -0.102 0.000 0.840 131 Q CB -0.638 28.054 28.738 -0.076 0.000 0.898 131 Q HN 0.556 nan 8.270 nan 0.000 0.424 132 A N 0.265 123.034 122.820 -0.085 0.000 1.940 132 A HA -0.233 4.078 4.320 -0.014 0.000 0.219 132 A C 2.012 179.569 177.584 -0.045 0.000 1.176 132 A CA 1.827 53.861 52.037 -0.004 0.000 0.631 132 A CB -0.467 18.605 19.000 0.120 0.000 0.814 132 A HN 0.372 nan 8.150 nan 0.000 0.446 133 K N -0.522 119.668 120.400 -0.351 0.000 2.026 133 K HA -0.144 4.167 4.320 -0.014 0.000 0.208 133 K C 2.205 178.680 176.600 -0.208 0.000 1.048 133 K CA 1.725 57.682 56.287 -0.549 0.000 0.929 133 K CB -0.152 31.864 32.500 -0.807 0.000 0.713 133 K HN 0.459 nan 8.250 nan 0.000 0.439 134 K N 1.272 121.564 120.400 -0.180 0.000 2.152 134 K HA -0.176 4.136 4.320 -0.014 0.000 0.206 134 K C 1.137 177.704 176.600 -0.055 0.000 1.048 134 K CA 1.596 57.821 56.287 -0.105 0.000 0.933 134 K CB 0.167 32.608 32.500 -0.099 0.000 0.721 134 K HN 0.170 nan 8.250 nan 0.000 0.447 135 E N 0.239 120.416 120.200 -0.038 0.000 2.479 135 E HA 0.006 4.348 4.350 -0.014 0.000 0.193 135 E C -0.561 176.050 176.600 0.018 0.000 1.049 135 E CA -0.066 56.329 56.400 -0.009 0.000 0.870 135 E CB 0.522 30.218 29.700 -0.007 0.000 0.944 135 E HN 0.112 nan 8.360 nan 0.000 0.492 136 K N 0.658 121.081 120.400 0.038 0.000 3.148 136 K HA -0.201 4.110 4.320 -0.014 0.000 0.267 136 K C -0.516 176.132 176.600 0.081 0.000 0.996 136 K CA 0.693 57.032 56.287 0.087 0.000 0.737 136 K CB -2.292 30.240 32.500 0.053 0.000 1.308 136 K HN 0.288 nan 8.250 nan 0.000 0.470 137 L N 0.762 122.039 121.223 0.091 0.000 2.350 137 L HA 0.177 4.508 4.340 -0.014 0.000 0.275 137 L C 1.724 178.504 176.870 -0.150 0.000 1.099 137 L CA -0.503 54.335 54.840 -0.004 0.000 0.808 137 L CB 0.515 42.573 42.059 -0.002 0.000 1.149 137 L HN 0.250 nan 8.230 nan 0.000 0.442 138 N N 1.753 120.284 118.700 -0.281 0.000 1.366 138 N HA -0.375 4.356 4.740 -0.014 0.000 0.141 138 N C 1.292 176.176 175.510 -1.043 0.000 0.460 138 N CA 2.458 55.031 53.050 -0.796 0.000 1.090 138 N CB -0.703 37.301 38.487 -0.805 0.000 1.396 138 N HN 0.633 nan 8.380 nan 0.000 0.443 139 I N -0.009 119.827 120.570 -1.223 0.000 2.185 139 I HA -0.254 3.908 4.170 -0.014 0.000 0.246 139 I C 1.689 177.385 176.117 -0.701 0.000 1.088 139 I CA 1.890 62.605 61.300 -0.974 0.000 1.347 139 I CB -0.331 36.962 38.000 -1.178 0.000 1.041 139 I HN 0.428 nan 8.210 nan 0.000 0.415 140 W N 1.019 122.207 121.300 -0.188 0.000 3.405 140 W HA 0.120 4.774 4.660 -0.010 0.000 0.300 140 W C 1.594 178.070 176.519 -0.071 0.000 1.286 140 W CA -0.465 56.818 57.345 -0.103 0.000 1.762 140 W CB -0.404 28.996 29.460 -0.101 0.000 1.087 140 W HN 0.047 nan 8.180 nan 0.000 0.703 141 S N 0.000 115.731 115.700 0.051 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 141 S CA 0.000 58.240 58.200 0.067 0.000 1.107 141 S CB 0.000 63.230 63.200 0.049 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517