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 3ef5_1_A DATA FIRST_RESID 20 DATA SEQUENCE HWIPVVAGFL RKDGKILVGQ RPENNSLAGQ WEFPGGKIEN GETPEEALAR DATA SEQUENCE ELNEELGIEA EVGELKLACT HSYGDVGILI LFYEILYWKG EPRAKHHMML DATA SEQUENCE EWIHPEELKH RNIPEANRKI LHKIYKALGL EW 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.193 175.328 -0.225 0.000 0.993 20 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 20 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 21 W N 5.578 126.751 121.300 -0.211 0.000 2.639 21 W HA 0.691 5.352 4.660 0.001 0.000 0.347 21 W C -0.331 176.025 176.519 -0.272 0.000 1.067 21 W CA -0.816 56.396 57.345 -0.221 0.000 1.218 21 W CB 1.503 30.918 29.460 -0.076 0.000 1.393 21 W HN 0.466 nan 8.180 nan 0.000 0.557 22 I N 3.981 124.596 120.570 0.075 0.000 2.493 22 I HA 0.233 4.399 4.170 -0.007 0.000 0.279 22 I C -2.391 173.781 176.117 0.093 0.000 1.045 22 I CA -2.160 59.152 61.300 0.021 0.000 1.106 22 I CB 1.399 39.357 38.000 -0.071 0.000 1.216 22 I HN -0.073 nan 8.210 nan 0.000 0.459 23 P HA 0.210 nan 4.420 nan 0.000 0.276 23 P C -0.729 176.572 177.300 0.003 0.000 1.235 23 P CA -0.158 62.964 63.100 0.037 0.000 0.772 23 P CB 1.089 32.799 31.700 0.015 0.000 0.871 24 V N 4.390 124.291 119.914 -0.021 0.000 2.656 24 V HA 0.467 4.582 4.120 -0.007 0.000 0.307 24 V C 0.254 176.286 176.094 -0.103 0.000 1.051 24 V CA -0.818 61.448 62.300 -0.057 0.000 0.893 24 V CB 2.262 34.050 31.823 -0.058 0.000 0.999 24 V HN 0.391 nan 8.190 nan 0.000 0.426 25 V N 1.272 121.131 119.914 -0.092 0.000 2.667 25 V HA 1.077 5.192 4.120 -0.007 0.000 0.308 25 V C -0.088 175.928 176.094 -0.130 0.000 1.048 25 V CA -0.636 61.612 62.300 -0.086 0.000 0.928 25 V CB 1.449 33.255 31.823 -0.028 0.000 1.004 25 V HN 1.303 nan 8.190 nan 0.000 0.444 26 A N 1.980 124.699 122.820 -0.168 0.000 2.594 26 A HA 0.979 5.294 4.320 -0.007 0.000 0.295 26 A C -0.222 177.273 177.584 -0.149 0.000 1.071 26 A CA -0.175 51.770 52.037 -0.153 0.000 0.685 26 A CB 1.695 20.547 19.000 -0.246 0.000 1.285 26 A HN 1.895 nan 8.150 nan 0.000 0.405 27 G N -0.261 108.493 108.800 -0.076 0.000 2.482 27 G HA2 0.623 4.578 3.960 -0.007 0.000 0.317 27 G HA3 0.623 4.578 3.960 -0.007 0.000 0.317 27 G C -1.047 173.836 174.900 -0.029 0.000 1.241 27 G CA -0.564 44.471 45.100 -0.108 0.000 0.967 27 G HN 0.499 nan 8.290 nan 0.000 0.482 28 F N 2.053 122.033 119.950 0.050 0.000 2.334 28 F HA 0.394 4.916 4.527 -0.009 0.000 0.367 28 F C 0.456 176.319 175.800 0.105 0.000 1.115 28 F CA -0.850 57.173 58.000 0.039 0.000 1.116 28 F CB 1.149 40.133 39.000 -0.028 0.000 1.230 28 F HN -0.083 nan 8.300 nan 0.000 0.484 29 L N 3.988 125.393 121.223 0.304 0.000 2.331 29 L HA 0.720 5.055 4.340 -0.007 0.000 0.275 29 L C -0.373 176.813 176.870 0.527 0.000 1.022 29 L CA -1.052 53.972 54.840 0.307 0.000 0.812 29 L CB 1.933 43.966 42.059 -0.044 0.000 1.257 29 L HN 0.608 nan 8.230 nan 0.000 0.435 30 R N 1.312 122.164 120.500 0.587 0.000 2.795 30 R HA 0.565 4.901 4.340 -0.007 0.000 0.275 30 R C -1.060 175.387 176.300 0.245 0.000 0.981 30 R CA -0.961 55.398 56.100 0.432 0.000 0.917 30 R CB 2.836 33.291 30.300 0.258 0.000 1.202 30 R HN 0.481 nan 8.270 nan 0.000 0.469 31 K N 2.098 122.499 120.400 0.002 0.000 2.761 31 K HA 0.085 4.400 4.320 -0.007 0.000 0.257 31 K C -1.190 175.303 176.600 -0.178 0.000 1.053 31 K CA -0.297 55.800 56.287 -0.317 0.000 1.035 31 K CB 0.704 32.520 32.500 -1.141 0.000 1.267 31 K HN 0.682 nan 8.250 nan 0.000 0.505 32 D N 3.388 123.732 120.400 -0.094 0.000 2.686 32 D HA -0.230 4.406 4.640 -0.007 0.000 0.235 32 D C 0.726 177.033 176.300 0.012 0.000 1.160 32 D CA 1.879 55.854 54.000 -0.042 0.000 0.645 32 D CB -0.988 39.776 40.800 -0.061 0.000 1.039 32 D HN 1.102 nan 8.370 nan 0.000 0.423 33 G N -0.679 108.147 108.800 0.043 0.000 2.358 33 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.224 33 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.224 33 G C 0.529 175.507 174.900 0.130 0.000 1.073 33 G CA 0.448 45.601 45.100 0.088 0.000 0.635 33 G HN 0.482 nan 8.290 nan 0.000 0.509 34 K N 0.396 120.865 120.400 0.116 0.000 2.234 34 K HA 0.594 4.910 4.320 -0.007 0.000 0.251 34 K C -0.083 176.694 176.600 0.295 0.000 1.011 34 K CA 0.388 56.769 56.287 0.158 0.000 0.889 34 K CB 1.201 33.765 32.500 0.107 0.000 1.011 34 K HN 0.436 nan 8.250 nan 0.000 0.505 35 I N 0.808 121.573 120.570 0.325 0.000 2.828 35 I HA 0.199 4.365 4.170 -0.007 0.000 0.302 35 I C -1.569 174.682 176.117 0.224 0.000 1.101 35 I CA -1.278 60.234 61.300 0.353 0.000 1.031 35 I CB 1.640 39.789 38.000 0.249 0.000 1.231 35 I HN 0.321 nan 8.210 nan 0.000 0.427 36 L N 7.984 129.238 121.223 0.052 0.000 2.281 36 L HA 0.535 4.871 4.340 -0.007 0.000 0.285 36 L C -0.671 176.083 176.870 -0.193 0.000 1.074 36 L CA -0.085 54.500 54.840 -0.425 0.000 0.817 36 L CB 1.028 42.639 42.059 -0.746 0.000 1.168 36 L HN 0.381 nan 8.230 nan 0.000 0.434 37 V N 2.165 121.920 119.914 -0.264 0.000 2.864 37 V HA 1.046 5.162 4.120 -0.007 0.000 0.314 37 V C 0.076 176.098 176.094 -0.121 0.000 1.073 37 V CA -0.313 61.862 62.300 -0.210 0.000 0.956 37 V CB 1.328 33.029 31.823 -0.204 0.000 1.023 37 V HN 0.842 nan 8.190 nan 0.000 0.435 38 G N 1.553 110.191 108.800 -0.270 0.000 2.482 38 G HA2 0.578 4.534 3.960 -0.007 0.000 0.317 38 G HA3 0.578 4.534 3.960 -0.007 0.000 0.317 38 G C -1.243 173.420 174.900 -0.395 0.000 1.241 38 G CA -0.788 43.975 45.100 -0.563 0.000 0.967 38 G HN 0.955 nan 8.290 nan 0.000 0.482 39 Q N 1.187 120.611 119.800 -0.627 0.000 2.322 39 Q HA 0.273 4.608 4.340 -0.007 0.000 0.256 39 Q C 0.384 176.174 176.000 -0.350 0.000 0.960 39 Q CA -0.572 54.654 55.803 -0.963 0.000 0.934 39 Q CB 0.682 28.435 28.738 -1.643 0.000 1.200 39 Q HN 0.464 nan 8.270 nan 0.000 0.435 40 R N 4.843 125.203 120.500 -0.233 0.000 2.523 40 R HA -0.005 4.330 4.340 -0.007 0.000 0.281 40 R C -2.053 174.117 176.300 -0.216 0.000 0.969 40 R CA -0.848 55.175 56.100 -0.127 0.000 1.093 40 R CB -0.147 30.104 30.300 -0.082 0.000 0.917 40 R HN 0.532 nan 8.270 nan 0.000 0.408 41 P HA -0.067 nan 4.420 nan 0.000 0.258 41 P C -0.976 176.217 177.300 -0.179 0.000 1.187 41 P CA 0.439 63.376 63.100 -0.272 0.000 0.767 41 P CB 0.263 31.754 31.700 -0.349 0.000 0.770 42 E N 2.926 123.030 120.200 -0.159 0.000 1.909 42 E HA 0.055 4.400 4.350 -0.007 0.000 0.253 42 E C 0.505 177.050 176.600 -0.092 0.000 1.268 42 E CA 0.482 56.813 56.400 -0.115 0.000 0.999 42 E CB -0.471 29.168 29.700 -0.102 0.000 1.072 42 E HN 0.432 nan 8.360 nan 0.000 0.428 43 N N 1.060 119.711 118.700 -0.083 0.000 3.308 43 N HA 0.040 4.775 4.740 -0.007 0.000 0.276 43 N C -0.572 174.905 175.510 -0.055 0.000 1.533 43 N CA -0.772 52.236 53.050 -0.071 0.000 0.878 43 N CB 0.385 38.818 38.487 -0.091 0.000 1.566 43 N HN 0.111 nan 8.380 nan 0.000 0.546 44 N N -0.361 118.311 118.700 -0.046 0.000 2.678 44 N HA 0.048 4.784 4.740 -0.007 0.000 0.199 44 N C -0.514 174.975 175.510 -0.036 0.000 1.353 44 N CA 0.233 53.262 53.050 -0.036 0.000 0.916 44 N CB 0.002 38.471 38.487 -0.031 0.000 1.057 44 N HN 0.271 nan 8.380 nan 0.000 0.449 45 S N -0.344 115.330 115.700 -0.043 0.000 2.719 45 S HA 0.387 4.853 4.470 -0.007 0.000 0.285 45 S C 0.482 175.065 174.600 -0.030 0.000 1.137 45 S CA -0.839 57.338 58.200 -0.038 0.000 1.012 45 S CB 0.582 63.756 63.200 -0.043 0.000 1.134 45 S HN 0.199 nan 8.310 nan 0.000 0.544 46 L N 1.737 122.949 121.223 -0.018 0.000 2.650 46 L HA 0.288 4.624 4.340 -0.007 0.000 0.239 46 L C 0.656 177.524 176.870 -0.003 0.000 1.412 46 L CA -0.393 54.450 54.840 0.005 0.000 1.219 46 L CB -1.458 40.618 42.059 0.028 0.000 1.534 46 L HN 0.506 nan 8.230 nan 0.000 0.430 47 A N -0.154 122.648 122.820 -0.030 0.000 2.257 47 A HA 0.778 5.094 4.320 -0.007 0.000 0.290 47 A C 1.422 178.963 177.584 -0.072 0.000 1.201 47 A CA 0.369 52.365 52.037 -0.068 0.000 0.863 47 A CB 0.354 19.300 19.000 -0.089 0.000 1.256 47 A HN 0.581 nan 8.150 nan 0.000 0.506 48 G N -1.767 106.956 108.800 -0.128 0.000 2.383 48 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.229 48 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.229 48 G C 0.377 175.160 174.900 -0.195 0.000 1.089 48 G CA 0.581 45.602 45.100 -0.131 0.000 0.640 48 G HN 0.909 nan 8.290 nan 0.000 0.510 49 Q N -0.217 119.499 119.800 -0.140 0.000 2.327 49 Q HA 0.450 4.786 4.340 -0.007 0.000 0.254 49 Q C -0.439 175.432 176.000 -0.216 0.000 0.952 49 Q CA -0.426 55.328 55.803 -0.081 0.000 0.884 49 Q CB 0.704 29.447 28.738 0.009 0.000 1.224 49 Q HN 0.471 nan 8.270 nan 0.000 0.422 50 W N 1.897 123.154 121.300 -0.071 0.000 2.313 50 W HA 0.285 4.940 4.660 -0.008 0.000 0.328 50 W C 0.433 176.838 176.519 -0.189 0.000 1.197 50 W CA -0.120 57.141 57.345 -0.140 0.000 1.235 50 W CB 0.814 30.166 29.460 -0.180 0.000 1.158 50 W HN 0.580 nan 8.180 nan 0.000 0.578 51 E N 0.679 120.860 120.200 -0.031 0.000 2.437 51 E HA 0.457 4.803 4.350 -0.007 0.000 0.280 51 E C -1.727 174.719 176.600 -0.257 0.000 1.044 51 E CA -0.976 55.346 56.400 -0.129 0.000 0.826 51 E CB 1.069 30.801 29.700 0.054 0.000 1.358 51 E HN 0.207 nan 8.360 nan 0.000 0.459 52 F N 0.804 120.838 119.950 0.141 0.000 2.396 52 F HA 0.372 4.895 4.527 -0.006 0.000 0.343 52 F C -1.894 173.940 175.800 0.056 0.000 1.104 52 F CA -1.955 56.115 58.000 0.117 0.000 1.161 52 F CB 0.657 39.812 39.000 0.258 0.000 1.146 52 F HN 0.214 nan 8.300 nan 0.000 0.522 53 P HA 0.304 nan 4.420 nan 0.000 0.266 53 P C 0.212 177.570 177.300 0.097 0.000 1.195 53 P CA 0.334 63.509 63.100 0.125 0.000 0.768 53 P CB 0.720 32.437 31.700 0.028 0.000 0.838 54 G N 0.147 108.981 108.800 0.057 0.000 2.398 54 G HA2 0.533 4.489 3.960 -0.007 0.000 0.251 54 G HA3 0.533 4.489 3.960 -0.007 0.000 0.251 54 G C -0.747 174.114 174.900 -0.064 0.000 1.277 54 G CA 0.205 45.293 45.100 -0.019 0.000 0.927 54 G HN 0.832 nan 8.290 nan 0.000 0.477 55 G N -1.244 107.512 108.800 -0.074 0.000 2.333 55 G HA2 0.513 4.469 3.960 -0.007 0.000 0.288 55 G HA3 0.513 4.469 3.960 -0.007 0.000 0.288 55 G C -1.384 173.473 174.900 -0.073 0.000 1.286 55 G CA -0.330 44.716 45.100 -0.090 0.000 0.865 55 G HN 0.682 nan 8.290 nan 0.000 0.506 56 K N -0.030 120.329 120.400 -0.068 0.000 2.237 56 K HA 0.475 4.791 4.320 -0.007 0.000 0.270 56 K C 0.053 176.626 176.600 -0.046 0.000 1.015 56 K CA -0.269 55.989 56.287 -0.048 0.000 0.949 56 K CB 1.500 33.976 32.500 -0.039 0.000 0.976 56 K HN 0.337 nan 8.250 nan 0.000 0.472 57 I N 3.482 124.032 120.570 -0.033 0.000 2.452 57 I HA -0.020 4.146 4.170 -0.007 0.000 0.287 57 I C 0.836 176.940 176.117 -0.021 0.000 1.079 57 I CA -0.049 61.233 61.300 -0.030 0.000 1.387 57 I CB 0.342 38.330 38.000 -0.020 0.000 1.404 57 I HN 0.439 nan 8.210 nan 0.000 0.522 58 E N 5.706 125.891 120.200 -0.025 0.000 2.318 58 E HA 0.195 4.541 4.350 -0.007 0.000 0.265 58 E C -0.379 176.215 176.600 -0.011 0.000 1.069 58 E CA -0.656 55.734 56.400 -0.017 0.000 0.893 58 E CB 0.683 30.370 29.700 -0.022 0.000 1.076 58 E HN 0.506 nan 8.360 nan 0.000 0.414 59 N N -0.075 118.623 118.700 -0.004 0.000 2.357 59 N HA -0.033 4.703 4.740 -0.007 0.000 0.257 59 N C 0.921 176.427 175.510 -0.006 0.000 1.250 59 N CA 1.102 54.151 53.050 -0.001 0.000 0.862 59 N CB 0.290 38.779 38.487 0.003 0.000 1.066 59 N HN 0.734 nan 8.380 nan 0.000 0.468 60 G N 1.715 110.512 108.800 -0.006 0.000 2.358 60 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.224 60 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.224 60 G C -0.143 174.749 174.900 -0.013 0.000 1.073 60 G CA 0.173 45.268 45.100 -0.008 0.000 0.635 60 G HN 0.742 nan 8.290 nan 0.000 0.509 61 E N 2.018 122.207 120.200 -0.018 0.000 2.283 61 E HA 0.505 4.851 4.350 -0.007 0.000 0.278 61 E C 0.619 177.202 176.600 -0.028 0.000 1.027 61 E CA -0.026 56.359 56.400 -0.026 0.000 0.843 61 E CB 0.843 30.523 29.700 -0.034 0.000 1.062 61 E HN 0.530 nan 8.360 nan 0.000 0.401 62 T N 0.235 114.770 114.554 -0.033 0.000 2.855 62 T HA 0.036 4.381 4.350 -0.007 0.000 0.314 62 T C -1.699 172.965 174.700 -0.061 0.000 1.077 62 T CA -1.222 60.856 62.100 -0.037 0.000 1.095 62 T CB 0.588 69.433 68.868 -0.039 0.000 0.987 62 T HN 0.248 nan 8.240 nan 0.000 0.546 63 P HA -0.119 nan 4.420 nan 0.000 0.216 63 P C 1.340 178.486 177.300 -0.257 0.000 1.154 63 P CA 1.250 64.294 63.100 -0.094 0.000 0.865 63 P CB 0.037 31.753 31.700 0.027 0.000 0.789 64 E N -0.378 119.645 120.200 -0.294 0.000 2.051 64 E HA -0.182 4.164 4.350 -0.007 0.000 0.192 64 E C 1.988 178.472 176.600 -0.193 0.000 0.991 64 E CA 1.227 57.429 56.400 -0.329 0.000 0.799 64 E CB -0.699 28.862 29.700 -0.232 0.000 0.748 64 E HN 0.401 nan 8.360 nan 0.000 0.449 65 E N 0.310 120.436 120.200 -0.124 0.000 2.058 65 E HA -0.207 4.139 4.350 -0.007 0.000 0.194 65 E C 2.079 178.628 176.600 -0.085 0.000 0.997 65 E CA 1.081 57.432 56.400 -0.082 0.000 0.801 65 E CB -0.219 29.447 29.700 -0.056 0.000 0.746 65 E HN 0.285 nan 8.360 nan 0.000 0.450 66 A N 0.968 123.732 122.820 -0.092 0.000 1.940 66 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 66 A C 2.135 179.660 177.584 -0.098 0.000 1.176 66 A CA 1.150 53.136 52.037 -0.084 0.000 0.631 66 A CB -0.416 18.540 19.000 -0.075 0.000 0.814 66 A HN 0.217 nan 8.150 nan 0.000 0.446 67 L N -0.683 120.457 121.223 -0.138 0.000 2.095 67 L HA 0.153 4.489 4.340 -0.007 0.000 0.204 67 L C 2.659 179.467 176.870 -0.102 0.000 1.080 67 L CA 1.874 56.632 54.840 -0.138 0.000 0.759 67 L CB -0.907 41.022 42.059 -0.216 0.000 0.914 67 L HN 0.315 nan 8.230 nan 0.000 0.439 68 A N -0.151 122.611 122.820 -0.097 0.000 1.908 68 A HA -0.269 4.046 4.320 -0.007 0.000 0.218 68 A C 2.549 180.109 177.584 -0.040 0.000 1.181 68 A CA 1.940 53.947 52.037 -0.051 0.000 0.627 68 A CB -0.685 18.293 19.000 -0.037 0.000 0.818 68 A HN 0.497 nan 8.150 nan 0.000 0.445 69 R N -0.534 119.937 120.500 -0.049 0.000 2.083 69 R HA -0.158 4.177 4.340 -0.007 0.000 0.237 69 R C 1.974 178.242 176.300 -0.053 0.000 1.137 69 R CA 1.711 57.785 56.100 -0.044 0.000 0.951 69 R CB -0.255 30.017 30.300 -0.046 0.000 0.851 69 R HN 0.497 nan 8.270 nan 0.000 0.434 70 E N 0.451 120.610 120.200 -0.069 0.000 2.106 70 E HA -0.163 4.183 4.350 -0.007 0.000 0.192 70 E C 1.975 178.533 176.600 -0.069 0.000 0.984 70 E CA 0.742 57.092 56.400 -0.084 0.000 0.806 70 E CB -0.074 29.568 29.700 -0.096 0.000 0.750 70 E HN 0.242 nan 8.360 nan 0.000 0.458 71 L N 1.951 123.140 121.223 -0.056 0.000 2.201 71 L HA -0.109 4.227 4.340 -0.007 0.000 0.212 71 L C 2.024 178.872 176.870 -0.036 0.000 1.105 71 L CA 1.252 56.062 54.840 -0.051 0.000 0.775 71 L CB -0.951 41.072 42.059 -0.060 0.000 0.913 71 L HN 0.170 nan 8.230 nan 0.000 0.440 72 N N 0.155 118.841 118.700 -0.024 0.000 2.109 72 N HA -0.177 4.559 4.740 -0.007 0.000 0.188 72 N C 1.566 177.071 175.510 -0.009 0.000 1.034 72 N CA 1.451 54.498 53.050 -0.005 0.000 0.846 72 N CB 0.262 38.750 38.487 0.002 0.000 1.010 72 N HN 0.536 nan 8.380 nan 0.000 0.425 73 E N 0.483 120.667 120.200 -0.027 0.000 2.106 73 E HA -0.131 4.215 4.350 -0.007 0.000 0.192 73 E C 1.625 178.210 176.600 -0.025 0.000 0.984 73 E CA 0.897 57.279 56.400 -0.030 0.000 0.806 73 E CB -0.201 29.469 29.700 -0.051 0.000 0.750 73 E HN 0.497 nan 8.360 nan 0.000 0.458 74 E N 0.455 120.632 120.200 -0.039 0.000 2.112 74 E HA -0.013 4.332 4.350 -0.007 0.000 0.190 74 E C 1.938 178.574 176.600 0.059 0.000 0.979 74 E CA 0.727 57.129 56.400 0.003 0.000 0.814 74 E CB 0.216 29.910 29.700 -0.010 0.000 0.762 74 E HN 0.284 nan 8.360 nan 0.000 0.460 75 L N -1.647 119.589 121.223 0.022 0.000 2.717 75 L HA 0.289 4.625 4.340 -0.007 0.000 0.239 75 L C 1.282 178.164 176.870 0.019 0.000 1.086 75 L CA 0.318 55.164 54.840 0.009 0.000 0.897 75 L CB 0.689 42.714 42.059 -0.057 0.000 1.214 75 L HN 0.229 nan 8.230 nan 0.000 0.508 76 G N 2.265 111.078 108.800 0.022 0.000 2.147 76 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.244 76 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.244 76 G C 0.189 175.124 174.900 0.059 0.000 1.005 76 G CA 0.585 45.708 45.100 0.039 0.000 0.713 76 G HN 0.460 nan 8.290 nan 0.000 0.515 77 I N -3.272 117.326 120.570 0.048 0.000 2.607 77 I HA 0.794 4.960 4.170 -0.007 0.000 0.305 77 I C -0.030 176.149 176.117 0.104 0.000 0.995 77 I CA -1.360 60.000 61.300 0.099 0.000 1.148 77 I CB 1.563 39.598 38.000 0.058 0.000 1.323 77 I HN -0.008 nan 8.210 nan 0.000 0.461 78 E N 4.448 124.743 120.200 0.158 0.000 1.993 78 E HA 0.518 4.864 4.350 -0.007 0.000 0.271 78 E C -0.536 176.187 176.600 0.205 0.000 1.008 78 E CA -0.603 55.880 56.400 0.138 0.000 0.814 78 E CB 1.317 31.085 29.700 0.114 0.000 1.098 78 E HN 0.753 nan 8.360 nan 0.000 0.407 79 A N 3.684 126.605 122.820 0.169 0.000 2.306 79 A HA 0.256 4.571 4.320 -0.007 0.000 0.314 79 A C -0.115 177.570 177.584 0.170 0.000 1.164 79 A CA -0.582 51.592 52.037 0.227 0.000 0.822 79 A CB 0.824 19.909 19.000 0.142 0.000 1.130 79 A HN 0.621 nan 8.150 nan 0.000 0.496 80 E N 1.864 122.198 120.200 0.222 0.000 2.227 80 E HA 0.447 4.793 4.350 -0.007 0.000 0.282 80 E C -1.105 175.579 176.600 0.139 0.000 1.015 80 E CA -0.470 56.033 56.400 0.172 0.000 0.823 80 E CB 1.018 30.861 29.700 0.239 0.000 1.081 80 E HN 0.411 nan 8.360 nan 0.000 0.396 81 V N 4.646 124.592 119.914 0.054 0.000 2.432 81 V HA 0.298 4.414 4.120 -0.007 0.000 0.271 81 V C 1.015 177.138 176.094 0.048 0.000 1.046 81 V CA -0.076 62.220 62.300 -0.006 0.000 0.945 81 V CB 0.905 32.618 31.823 -0.183 0.000 0.992 81 V HN 0.821 nan 8.190 nan 0.000 0.471 82 G N 3.550 112.406 108.800 0.093 0.000 2.714 82 G HA2 0.317 4.273 3.960 -0.007 0.000 0.197 82 G HA3 0.317 4.273 3.960 -0.007 0.000 0.197 82 G C -0.030 174.983 174.900 0.188 0.000 1.449 82 G CA -0.467 44.702 45.100 0.116 0.000 1.065 82 G HN 0.756 nan 8.290 nan 0.000 0.575 83 E N -0.714 119.578 120.200 0.152 0.000 2.373 83 E HA 0.214 4.560 4.350 -0.007 0.000 0.267 83 E C -0.451 176.223 176.600 0.123 0.000 1.032 83 E CA -0.727 55.757 56.400 0.140 0.000 0.889 83 E CB 0.832 30.581 29.700 0.082 0.000 0.984 83 E HN 0.240 nan 8.360 nan 0.000 0.425 84 L N 4.758 125.994 121.223 0.022 0.000 2.410 84 L HA 0.118 4.454 4.340 -0.007 0.000 0.273 84 L C 0.279 177.031 176.870 -0.198 0.000 1.144 84 L CA 0.335 54.965 54.840 -0.350 0.000 0.863 84 L CB 0.790 42.631 42.059 -0.363 0.000 1.140 84 L HN 0.584 nan 8.230 nan 0.000 0.463 85 K N 5.037 125.313 120.400 -0.207 0.000 2.329 85 K HA 0.404 4.719 4.320 -0.007 0.000 0.198 85 K C -0.229 176.348 176.600 -0.038 0.000 1.085 85 K CA 0.556 56.815 56.287 -0.047 0.000 0.961 85 K CB 0.263 32.819 32.500 0.094 0.000 0.971 85 K HN 0.546 nan 8.250 nan 0.000 0.502 86 L N -0.256 120.945 121.223 -0.037 0.000 2.518 86 L HA 0.552 4.888 4.340 -0.007 0.000 0.257 86 L C -1.664 175.269 176.870 0.105 0.000 0.980 86 L CA -1.009 53.860 54.840 0.048 0.000 0.837 86 L CB 2.465 44.555 42.059 0.052 0.000 1.410 86 L HN -0.063 nan 8.230 nan 0.000 0.410 87 A N 1.378 124.249 122.820 0.085 0.000 2.422 87 A HA 0.841 5.156 4.320 -0.007 0.000 0.302 87 A C -0.861 176.790 177.584 0.112 0.000 1.041 87 A CA -0.517 51.565 52.037 0.075 0.000 0.708 87 A CB 1.528 20.517 19.000 -0.018 0.000 1.257 87 A HN 0.879 nan 8.150 nan 0.000 0.414 88 C N 0.446 119.840 119.300 0.157 0.000 3.236 88 C HA 1.000 5.455 4.460 -0.007 0.000 0.312 88 C C 0.056 175.145 174.990 0.165 0.000 1.374 88 C CA 0.024 59.134 59.018 0.153 0.000 1.455 88 C CB 1.141 29.001 27.740 0.199 0.000 1.834 88 C HN 1.358 nan 8.230 nan 0.000 0.460 89 T N -0.982 113.691 114.554 0.198 0.000 2.930 89 T HA 0.810 5.156 4.350 -0.007 0.000 0.290 89 T C -1.114 173.788 174.700 0.337 0.000 1.052 89 T CA -0.172 62.115 62.100 0.312 0.000 1.017 89 T CB 1.570 70.674 68.868 0.393 0.000 1.137 89 T HN 1.297 nan 8.240 nan 0.000 0.511 90 H N -0.730 118.460 119.070 0.200 0.000 3.046 90 H HA 0.641 5.192 4.556 -0.009 0.000 0.363 90 H C -1.483 173.871 175.328 0.043 0.000 1.203 90 H CA -0.482 55.623 56.048 0.096 0.000 1.169 90 H CB 2.126 31.938 29.762 0.084 0.000 1.851 90 H HN 0.736 nan 8.280 nan 0.000 0.546 91 S N 2.718 118.093 115.700 -0.542 0.000 2.503 91 S HA 0.285 4.750 4.470 -0.007 0.000 0.301 91 S C -0.910 173.339 174.600 -0.585 0.000 1.087 91 S CA -0.556 57.392 58.200 -0.419 0.000 1.042 91 S CB 0.670 63.716 63.200 -0.256 0.000 1.043 91 S HN 0.537 nan 8.310 nan 0.000 0.489 92 Y N 1.804 121.899 120.300 -0.343 0.000 2.781 92 Y HA 0.386 4.931 4.550 -0.008 0.000 0.326 92 Y C 1.551 177.353 175.900 -0.164 0.000 1.019 92 Y CA 0.064 58.031 58.100 -0.222 0.000 1.372 92 Y CB -0.012 38.357 38.460 -0.152 0.000 1.260 92 Y HN 1.059 nan 8.280 nan 0.000 0.546 93 G N 0.324 109.078 108.800 -0.078 0.000 4.236 93 G HA2 -0.445 3.510 3.960 -0.007 0.000 0.222 93 G HA3 -0.445 3.510 3.960 -0.007 0.000 0.222 93 G C 1.276 176.132 174.900 -0.074 0.000 1.354 93 G CA 1.101 46.163 45.100 -0.064 0.000 0.966 93 G HN 0.422 nan 8.290 nan 0.000 0.624 94 D N 0.355 120.723 120.400 -0.053 0.000 2.380 94 D HA 0.255 4.890 4.640 -0.007 0.000 0.212 94 D C 1.169 177.396 176.300 -0.123 0.000 1.021 94 D CA 0.751 54.709 54.000 -0.071 0.000 0.884 94 D CB 0.408 41.188 40.800 -0.033 0.000 1.001 94 D HN 0.355 nan 8.370 nan 0.000 0.506 95 V N 0.827 120.671 119.914 -0.116 0.000 2.465 95 V HA 0.613 4.728 4.120 -0.007 0.000 0.279 95 V C 0.786 176.695 176.094 -0.307 0.000 1.045 95 V CA -0.620 61.560 62.300 -0.201 0.000 0.938 95 V CB 1.377 33.079 31.823 -0.202 0.000 0.986 95 V HN 0.099 nan 8.190 nan 0.000 0.467 96 G N 5.057 113.523 108.800 -0.558 0.000 2.437 96 G HA2 0.690 4.646 3.960 -0.007 0.000 0.315 96 G HA3 0.690 4.646 3.960 -0.007 0.000 0.315 96 G C -0.778 173.947 174.900 -0.292 0.000 1.210 96 G CA -0.470 44.123 45.100 -0.846 0.000 0.943 96 G HN 0.629 nan 8.290 nan 0.000 0.471 97 I N 2.764 123.348 120.570 0.023 0.000 2.339 97 I HA 0.328 4.494 4.170 -0.007 0.000 0.290 97 I C -0.425 175.918 176.117 0.377 0.000 0.994 97 I CA -0.611 60.816 61.300 0.212 0.000 1.191 97 I CB 1.980 40.103 38.000 0.206 0.000 1.343 97 I HN 0.177 nan 8.210 nan 0.000 0.458 98 L N 8.016 129.439 121.223 0.333 0.000 2.287 98 L HA 0.590 4.926 4.340 -0.007 0.000 0.287 98 L C -0.814 176.087 176.870 0.052 0.000 1.022 98 L CA -0.478 54.477 54.840 0.191 0.000 0.814 98 L CB 1.135 43.234 42.059 0.067 0.000 1.217 98 L HN 0.509 nan 8.230 nan 0.000 0.420 99 I N 5.990 126.557 120.570 -0.006 0.000 2.362 99 I HA 0.329 4.495 4.170 -0.007 0.000 0.289 99 I C -0.636 175.299 176.117 -0.302 0.000 0.994 99 I CA -0.519 60.654 61.300 -0.211 0.000 1.158 99 I CB 1.601 39.400 38.000 -0.335 0.000 1.315 99 I HN 0.417 nan 8.210 nan 0.000 0.451 100 L N 6.361 127.388 121.223 -0.326 0.000 2.272 100 L HA 0.493 4.829 4.340 -0.007 0.000 0.289 100 L C -0.918 175.662 176.870 -0.483 0.000 1.032 100 L CA -0.399 54.260 54.840 -0.302 0.000 0.810 100 L CB 0.734 42.726 42.059 -0.112 0.000 1.205 100 L HN 0.410 nan 8.230 nan 0.000 0.422 101 F N 2.388 122.105 119.950 -0.389 0.000 2.427 101 F HA 0.494 5.015 4.527 -0.010 0.000 0.346 101 F C -0.223 175.156 175.800 -0.701 0.000 1.120 101 F CA -0.459 57.200 58.000 -0.568 0.000 1.033 101 F CB 1.038 39.634 39.000 -0.674 0.000 1.126 101 F HN 0.218 nan 8.300 nan 0.000 0.462 102 Y N 0.552 120.631 120.300 -0.370 0.000 2.485 102 Y HA 0.311 4.858 4.550 -0.005 0.000 0.345 102 Y C -0.084 175.679 175.900 -0.228 0.000 0.998 102 Y CA -1.234 56.733 58.100 -0.222 0.000 1.059 102 Y CB 1.658 40.035 38.460 -0.138 0.000 1.234 102 Y HN 0.494 nan 8.280 nan 0.000 0.461 103 E N 3.155 123.423 120.200 0.113 0.000 2.223 103 E HA 0.274 4.620 4.350 -0.007 0.000 0.282 103 E C -1.134 175.547 176.600 0.136 0.000 1.046 103 E CA -0.380 56.115 56.400 0.158 0.000 0.857 103 E CB 0.422 30.214 29.700 0.154 0.000 1.055 103 E HN 0.376 nan 8.360 nan 0.000 0.409 104 I N 7.337 128.002 120.570 0.159 0.000 2.307 104 I HA 0.070 4.236 4.170 -0.007 0.000 0.287 104 I C 0.808 177.073 176.117 0.247 0.000 1.054 104 I CA -0.000 61.406 61.300 0.176 0.000 1.218 104 I CB 0.643 38.735 38.000 0.153 0.000 1.398 104 I HN 0.770 nan 8.210 nan 0.000 0.475 105 L N 5.888 127.118 121.223 0.011 0.000 2.298 105 L HA 0.118 4.454 4.340 -0.007 0.000 0.209 105 L C -0.109 176.575 176.870 -0.310 0.000 1.084 105 L CA 0.742 55.409 54.840 -0.288 0.000 0.816 105 L CB 0.147 41.670 42.059 -0.894 0.000 0.967 105 L HN 0.415 nan 8.230 nan 0.000 0.460 106 Y N -1.262 119.182 120.300 0.241 0.000 2.425 106 Y HA 0.431 4.977 4.550 -0.007 0.000 0.344 106 Y C -0.621 175.452 175.900 0.289 0.000 0.969 106 Y CA -1.248 56.901 58.100 0.081 0.000 1.052 106 Y CB 1.453 39.933 38.460 0.033 0.000 1.215 106 Y HN 0.058 nan 8.280 nan 0.000 0.451 107 W N 0.705 122.136 121.300 0.219 0.000 2.989 107 W HA 0.676 5.331 4.660 -0.008 0.000 0.344 107 W C -2.536 174.053 176.519 0.117 0.000 1.233 107 W CA -1.545 55.887 57.345 0.145 0.000 1.187 107 W CB 0.995 30.535 29.460 0.132 0.000 1.443 107 W HN 0.200 nan 8.180 nan 0.000 0.573 108 K N 2.289 122.906 120.400 0.362 0.000 2.206 108 K HA 0.619 4.934 4.320 -0.007 0.000 0.264 108 K C 0.254 177.057 176.600 0.338 0.000 0.967 108 K CA -0.050 56.371 56.287 0.224 0.000 0.844 108 K CB 1.339 33.926 32.500 0.145 0.000 1.099 108 K HN 1.142 nan 8.250 nan 0.000 0.441 109 G N 2.088 111.046 108.800 0.263 0.000 2.685 109 G HA2 -0.162 3.793 3.960 -0.007 0.000 0.387 109 G HA3 -0.162 3.793 3.960 -0.007 0.000 0.387 109 G C -1.245 173.906 174.900 0.418 0.000 1.324 109 G CA -0.825 44.437 45.100 0.269 0.000 0.878 109 G HN 0.465 nan 8.290 nan 0.000 0.527 110 E N 0.489 120.880 120.200 0.319 0.000 2.199 110 E HA 0.537 4.883 4.350 -0.007 0.000 0.269 110 E C -2.342 174.405 176.600 0.246 0.000 0.899 110 E CA -1.642 54.976 56.400 0.363 0.000 0.772 110 E CB 1.536 31.408 29.700 0.288 0.000 1.155 110 E HN 0.327 nan 8.360 nan 0.000 0.408 111 P HA 0.059 nan 4.420 nan 0.000 0.261 111 P C -0.311 177.042 177.300 0.088 0.000 1.183 111 P CA 0.351 63.495 63.100 0.072 0.000 0.761 111 P CB 0.540 32.223 31.700 -0.028 0.000 0.785 112 R N 2.703 123.240 120.500 0.063 0.000 2.637 112 R HA 0.666 5.002 4.340 -0.007 0.000 0.291 112 R C -0.594 175.736 176.300 0.051 0.000 0.963 112 R CA -0.954 55.184 56.100 0.063 0.000 0.901 112 R CB 1.342 31.680 30.300 0.064 0.000 1.160 112 R HN 0.462 nan 8.270 nan 0.000 0.457 113 A N 3.755 126.605 122.820 0.049 0.000 2.475 113 A HA 0.098 4.414 4.320 -0.007 0.000 0.293 113 A C 0.461 178.073 177.584 0.046 0.000 1.252 113 A CA 0.256 52.326 52.037 0.056 0.000 0.920 113 A CB 0.086 19.111 19.000 0.042 0.000 1.125 113 A HN 0.934 nan 8.150 nan 0.000 0.528 114 K N 0.692 121.128 120.400 0.060 0.000 2.380 114 K HA 0.083 4.399 4.320 -0.007 0.000 0.200 114 K C 1.434 178.053 176.600 0.032 0.000 1.201 114 K CA 0.706 57.017 56.287 0.040 0.000 0.916 114 K CB 0.175 32.702 32.500 0.044 0.000 1.187 114 K HN 0.935 nan 8.250 nan 0.000 0.498 115 H N -0.731 118.284 119.070 -0.090 0.000 2.393 115 H HA 0.181 4.733 4.556 -0.007 0.000 0.301 115 H C 0.000 175.177 175.328 -0.253 0.000 1.019 115 H CA 0.061 55.985 56.048 -0.207 0.000 1.311 115 H CB 0.314 29.883 29.762 -0.322 0.000 1.475 115 H HN 0.023 nan 8.280 nan 0.000 0.572 116 H N 1.411 120.402 119.070 -0.131 0.000 2.732 116 H HA 0.030 4.581 4.556 -0.008 0.000 0.351 116 H C 0.753 175.959 175.328 -0.202 0.000 1.090 116 H CA 0.093 56.008 56.048 -0.222 0.000 1.431 116 H CB 1.159 30.853 29.762 -0.115 0.000 1.447 116 H HN 0.415 nan 8.280 nan 0.000 0.582 117 M N 2.444 121.962 119.600 -0.137 0.000 2.628 117 M HA 0.149 4.624 4.480 -0.007 0.000 0.232 117 M C 0.120 176.363 176.300 -0.096 0.000 1.128 117 M CA 0.673 55.900 55.300 -0.122 0.000 1.040 117 M CB -0.541 31.970 32.600 -0.148 0.000 1.608 117 M HN 0.599 nan 8.290 nan 0.000 0.507 118 M N 0.007 119.550 119.600 -0.094 0.000 2.569 118 M HA 0.397 4.873 4.480 -0.007 0.000 0.287 118 M C -2.227 174.084 176.300 0.018 0.000 1.130 118 M CA -0.315 54.973 55.300 -0.020 0.000 0.885 118 M CB 2.543 35.157 32.600 0.023 0.000 1.759 118 M HN -0.001 nan 8.290 nan 0.000 0.515 119 L N 2.267 123.540 121.223 0.083 0.000 2.381 119 L HA 0.685 5.021 4.340 -0.007 0.000 0.268 119 L C -1.113 175.771 176.870 0.024 0.000 0.997 119 L CA -0.532 54.319 54.840 0.019 0.000 0.818 119 L CB 2.468 44.463 42.059 -0.108 0.000 1.310 119 L HN 0.687 nan 8.230 nan 0.000 0.416 120 E N 1.313 121.457 120.200 -0.093 0.000 2.343 120 E HA 0.279 4.625 4.350 -0.007 0.000 0.278 120 E C -1.938 174.472 176.600 -0.316 0.000 0.910 120 E CA -0.652 55.648 56.400 -0.167 0.000 0.757 120 E CB 2.081 31.650 29.700 -0.218 0.000 1.218 120 E HN 0.340 nan 8.360 nan 0.000 0.435 121 W N 5.114 126.378 121.300 -0.060 0.000 2.358 121 W HA 0.384 5.039 4.660 -0.008 0.000 0.307 121 W C 0.129 176.559 176.519 -0.149 0.000 1.203 121 W CA -0.471 56.831 57.345 -0.071 0.000 1.279 121 W CB 0.258 29.694 29.460 -0.040 0.000 1.264 121 W HN 0.320 nan 8.180 nan 0.000 0.474 122 I N -0.967 119.619 120.570 0.026 0.000 2.603 122 I HA 0.501 4.667 4.170 -0.007 0.000 0.300 122 I C -0.212 175.879 176.117 -0.043 0.000 1.017 122 I CA -1.578 59.667 61.300 -0.092 0.000 1.098 122 I CB 1.391 39.282 38.000 -0.181 0.000 1.279 122 I HN 0.300 nan 8.210 nan 0.000 0.437 123 H N 4.938 124.026 119.070 0.030 0.000 3.125 123 H HA 0.051 4.603 4.556 -0.007 0.000 0.310 123 H C -1.745 173.605 175.328 0.035 0.000 0.980 123 H CA -0.513 55.556 56.048 0.034 0.000 1.422 123 H CB 0.323 30.095 29.762 0.017 0.000 1.432 123 H HN 0.483 nan 8.280 nan 0.000 0.577 124 P HA -0.213 nan 4.420 nan 0.000 0.218 124 P C 1.270 178.755 177.300 0.308 0.000 1.146 124 P CA 1.103 64.343 63.100 0.234 0.000 0.813 124 P CB 0.318 32.184 31.700 0.276 0.000 0.778 125 E N -0.236 120.066 120.200 0.169 0.000 2.153 125 E HA -0.231 4.115 4.350 -0.007 0.000 0.194 125 E C 1.909 178.535 176.600 0.042 0.000 0.988 125 E CA 1.010 57.458 56.400 0.081 0.000 0.811 125 E CB -0.214 29.476 29.700 -0.018 0.000 0.746 125 E HN 0.420 nan 8.360 nan 0.000 0.466 126 E N 0.248 120.420 120.200 -0.046 0.000 2.265 126 E HA -0.167 4.179 4.350 -0.007 0.000 0.196 126 E C 1.824 178.151 176.600 -0.455 0.000 0.996 126 E CA 0.257 56.431 56.400 -0.377 0.000 0.832 126 E CB 0.044 29.601 29.700 -0.239 0.000 0.756 126 E HN 0.037 nan 8.360 nan 0.000 0.491 127 L N 1.267 122.393 121.223 -0.163 0.000 2.197 127 L HA -0.218 4.118 4.340 -0.007 0.000 0.215 127 L C 1.920 178.739 176.870 -0.084 0.000 1.095 127 L CA 1.710 56.473 54.840 -0.129 0.000 0.764 127 L CB -0.583 41.426 42.059 -0.083 0.000 0.897 127 L HN 0.127 nan 8.230 nan 0.000 0.436 128 K N -0.954 119.437 120.400 -0.015 0.000 2.148 128 K HA -0.107 4.209 4.320 -0.007 0.000 0.204 128 K C 1.105 177.743 176.600 0.064 0.000 1.050 128 K CA 1.267 57.602 56.287 0.080 0.000 0.942 128 K CB -0.098 32.494 32.500 0.153 0.000 0.724 128 K HN 0.613 nan 8.250 nan 0.000 0.446 129 H N -1.151 117.940 119.070 0.035 0.000 2.467 129 H HA 0.297 4.849 4.556 -0.007 0.000 0.275 129 H C -0.363 174.961 175.328 -0.006 0.000 1.131 129 H CA -0.609 55.449 56.048 0.017 0.000 0.989 129 H CB 0.273 30.040 29.762 0.008 0.000 1.696 129 H HN -0.197 nan 8.280 nan 0.000 0.574 130 R N 1.448 121.884 120.500 -0.107 0.000 2.474 130 R HA 0.173 4.509 4.340 -0.007 0.000 0.295 130 R C -0.187 176.138 176.300 0.041 0.000 0.980 130 R CA -0.949 55.108 56.100 -0.072 0.000 0.934 130 R CB 1.170 31.337 30.300 -0.221 0.000 1.101 130 R HN 0.263 nan 8.270 nan 0.000 0.469 131 N N 3.532 122.315 118.700 0.137 0.000 2.400 131 N HA 0.083 4.818 4.740 -0.007 0.000 0.267 131 N C -0.327 175.274 175.510 0.152 0.000 1.208 131 N CA 0.039 53.175 53.050 0.143 0.000 0.951 131 N CB -0.101 38.481 38.487 0.158 0.000 1.227 131 N HN 0.520 nan 8.380 nan 0.000 0.488 132 I N 0.065 120.684 120.570 0.082 0.000 2.910 132 I HA 0.705 4.871 4.170 -0.007 0.000 0.310 132 I C -2.350 173.800 176.117 0.055 0.000 1.043 132 I CA -2.754 58.583 61.300 0.062 0.000 1.053 132 I CB 1.997 40.004 38.000 0.011 0.000 1.242 132 I HN 0.172 nan 8.210 nan 0.000 0.452 133 P HA -0.045 nan 4.420 nan 0.000 0.261 133 P C 0.218 177.512 177.300 -0.009 0.000 1.173 133 P CA 0.409 63.547 63.100 0.064 0.000 0.760 133 P CB 0.698 32.466 31.700 0.113 0.000 0.783 134 E N 4.397 124.551 120.200 -0.076 0.000 2.130 134 E HA -0.251 4.095 4.350 -0.007 0.000 0.196 134 E C 1.903 178.287 176.600 -0.361 0.000 0.998 134 E CA 2.126 58.410 56.400 -0.193 0.000 0.806 134 E CB -0.862 28.721 29.700 -0.195 0.000 0.738 134 E HN 0.488 nan 8.360 nan 0.000 0.459 135 A N 0.428 122.945 122.820 -0.505 0.000 1.948 135 A HA -0.260 4.056 4.320 -0.007 0.000 0.220 135 A C 1.943 179.512 177.584 -0.024 0.000 1.177 135 A CA 1.965 53.808 52.037 -0.323 0.000 0.636 135 A CB -0.708 18.255 19.000 -0.061 0.000 0.815 135 A HN 0.339 nan 8.150 nan 0.000 0.449 136 N N -0.739 117.992 118.700 0.052 0.000 2.207 136 N HA -0.092 4.644 4.740 -0.007 0.000 0.182 136 N C 1.765 177.262 175.510 -0.021 0.000 1.020 136 N CA 1.455 54.566 53.050 0.102 0.000 0.858 136 N CB -0.471 38.147 38.487 0.219 0.000 0.991 136 N HN 0.643 nan 8.380 nan 0.000 0.427 137 R N 1.368 121.844 120.500 -0.041 0.000 2.081 137 R HA 0.019 4.354 4.340 -0.007 0.000 0.235 137 R C 1.765 178.034 176.300 -0.051 0.000 1.131 137 R CA 1.196 57.259 56.100 -0.063 0.000 0.960 137 R CB 0.039 30.323 30.300 -0.026 0.000 0.856 137 R HN -0.028 nan 8.270 nan 0.000 0.436 138 K N 0.743 121.129 120.400 -0.022 0.000 2.211 138 K HA -0.137 4.179 4.320 -0.007 0.000 0.204 138 K C 1.326 178.001 176.600 0.125 0.000 1.047 138 K CA 1.560 57.873 56.287 0.043 0.000 0.935 138 K CB 0.003 32.499 32.500 -0.007 0.000 0.728 138 K HN 0.530 nan 8.250 nan 0.000 0.452 139 I N -2.175 118.422 120.570 0.046 0.000 3.707 139 I HA 0.084 4.250 4.170 -0.007 0.000 0.330 139 I C 0.993 177.042 176.117 -0.114 0.000 1.572 139 I CA -0.311 61.027 61.300 0.063 0.000 1.104 139 I CB 0.312 38.306 38.000 -0.010 0.000 1.240 139 I HN -0.247 nan 8.210 nan 0.000 0.475 140 L N 1.743 122.710 121.223 -0.426 0.000 2.127 140 L HA -0.151 4.184 4.340 -0.007 0.000 0.211 140 L C 2.373 178.847 176.870 -0.659 0.000 1.089 140 L CA 2.192 56.662 54.840 -0.616 0.000 0.757 140 L CB -0.849 40.860 42.059 -0.584 0.000 0.899 140 L HN 0.500 nan 8.230 nan 0.000 0.434 141 H N -1.013 117.764 119.070 -0.490 0.000 2.326 141 H HA -0.063 4.489 4.556 -0.006 0.000 0.301 141 H C 2.107 177.302 175.328 -0.222 0.000 1.081 141 H CA 1.560 57.298 56.048 -0.516 0.000 1.334 141 H CB -0.509 28.719 29.762 -0.891 0.000 1.385 141 H HN 0.288 nan 8.280 nan 0.000 0.504 142 K N 0.520 120.886 120.400 -0.057 0.000 2.057 142 K HA -0.058 4.258 4.320 -0.007 0.000 0.207 142 K C 2.146 178.656 176.600 -0.150 0.000 1.049 142 K CA 1.390 57.626 56.287 -0.084 0.000 0.931 142 K CB -0.097 32.353 32.500 -0.084 0.000 0.714 142 K HN 0.234 nan 8.250 nan 0.000 0.440 143 I N 0.110 120.515 120.570 -0.276 0.000 2.179 143 I HA -0.318 3.848 4.170 -0.007 0.000 0.242 143 I C 2.059 177.961 176.117 -0.358 0.000 1.088 143 I CA 1.582 62.627 61.300 -0.426 0.000 1.357 143 I CB -0.420 37.237 38.000 -0.572 0.000 1.051 143 I HN 0.186 nan 8.210 nan 0.000 0.409 144 Y N 1.018 121.208 120.300 -0.184 0.000 2.165 144 Y HA -0.351 4.194 4.550 -0.008 0.000 0.286 144 Y C 2.781 178.627 175.900 -0.090 0.000 1.155 144 Y CA 1.722 59.757 58.100 -0.108 0.000 1.164 144 Y CB -0.223 38.248 38.460 0.017 0.000 0.978 144 Y HN 0.123 nan 8.280 nan 0.000 0.513 145 K N 0.615 121.072 120.400 0.096 0.000 2.002 145 K HA -0.206 4.109 4.320 -0.007 0.000 0.209 145 K C 2.235 178.833 176.600 -0.003 0.000 1.048 145 K CA 1.380 57.695 56.287 0.046 0.000 0.930 145 K CB -0.411 32.109 32.500 0.034 0.000 0.714 145 K HN 0.205 nan 8.250 nan 0.000 0.438 146 A N 0.652 123.442 122.820 -0.049 0.000 2.076 146 A HA -0.100 4.216 4.320 -0.007 0.000 0.220 146 A C 1.782 179.320 177.584 -0.077 0.000 1.160 146 A CA 1.116 53.130 52.037 -0.038 0.000 0.653 146 A CB -0.339 18.654 19.000 -0.010 0.000 0.801 146 A HN 0.338 nan 8.150 nan 0.000 0.455 147 L N -1.128 119.996 121.223 -0.166 0.000 2.591 147 L HA 0.247 4.583 4.340 -0.007 0.000 0.228 147 L C 1.474 178.325 176.870 -0.032 0.000 1.133 147 L CA 0.846 55.588 54.840 -0.164 0.000 0.880 147 L CB -0.928 40.995 42.059 -0.226 0.000 1.033 147 L HN 0.627 nan 8.230 nan 0.000 0.450 148 G N 0.232 109.030 108.800 -0.003 0.000 2.326 148 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.286 148 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.286 148 G C -0.181 174.732 174.900 0.022 0.000 1.096 148 G CA 0.540 45.649 45.100 0.016 0.000 1.003 148 G HN 0.287 nan 8.290 nan 0.000 0.503 149 L N -1.563 119.682 121.223 0.036 0.000 2.510 149 L HA 0.794 5.130 4.340 -0.007 0.000 0.252 149 L C -0.424 176.458 176.870 0.020 0.000 1.091 149 L CA -1.288 53.562 54.840 0.016 0.000 0.888 149 L CB 1.564 43.632 42.059 0.015 0.000 1.507 149 L HN 0.016 nan 8.230 nan 0.000 0.407 150 E N 0.186 120.359 120.200 -0.044 0.000 2.199 150 E HA 0.176 4.522 4.350 -0.007 0.000 0.265 150 E C -1.518 175.052 176.600 -0.051 0.000 0.882 150 E CA -0.463 55.933 56.400 -0.007 0.000 0.759 150 E CB 2.477 32.166 29.700 -0.019 0.000 1.148 150 E HN 0.370 nan 8.360 nan 0.000 0.412 151 W N 0.000 121.237 121.300 -0.104 0.000 2.388 151 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 151 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 151 W CB 0.000 29.528 29.460 0.114 0.000 1.126 151 W HN 0.000 nan 8.180 nan 0.000 0.535