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 1xtz_1_A DATA FIRST_RESID 19 DATA SEQUENCE EDAKRAAAYR AVDENLKFDD HKIIGIGSGS TVVYVAERIG QYLHDPKFYE DATA SEQUENCE VASKFICIPT GFQSRNLILD NKLQLGSIEQ YPRIDIAFDG ADEVDENLQL DATA SEQUENCE IKGGGACLFQ EKLVSTSAKT FIVVADSRKK SPKHLGKNWR QGVPIEIVPS DATA SEQUENCE SYVRVKNDLL EQLHAEKVDI RQGGSAKAGP VVTDNNNFII DADFGEISDP DATA SEQUENCE RKLHREIKLL VGVVETGLFI DNASKAYFGN SDGSVEVTEK HHHHHH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.439 176.600 -0.268 0.000 1.382 19 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 19 E CB 0.000 29.713 29.700 0.022 0.000 0.812 20 D N 2.723 123.021 120.400 -0.170 0.000 2.230 20 D HA -0.259 4.381 4.640 -0.000 0.000 0.189 20 D C 1.616 177.786 176.300 -0.217 0.000 1.006 20 D CA 2.533 56.425 54.000 -0.181 0.000 0.853 20 D CB -0.406 40.334 40.800 -0.100 0.000 0.959 20 D HN 0.146 nan 8.370 nan 0.000 0.449 21 A N 1.406 124.140 122.820 -0.143 0.000 1.858 21 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 21 A C 2.362 179.863 177.584 -0.139 0.000 1.190 21 A CA 2.254 54.231 52.037 -0.100 0.000 0.617 21 A CB -0.601 18.380 19.000 -0.032 0.000 0.827 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 K N -0.705 119.590 120.400 -0.174 0.000 2.077 22 K HA -0.273 4.046 4.320 -0.000 0.000 0.213 22 K C 2.355 178.745 176.600 -0.350 0.000 1.051 22 K CA 2.005 58.176 56.287 -0.194 0.000 0.929 22 K CB -0.296 32.120 32.500 -0.141 0.000 0.715 22 K HN 0.587 nan 8.250 nan 0.000 0.451 23 R N 0.908 120.961 120.500 -0.746 0.000 2.092 23 R HA -0.087 4.252 4.340 -0.000 0.000 0.231 23 R C 2.260 178.307 176.300 -0.422 0.000 1.119 23 R CA 1.245 56.921 56.100 -0.705 0.000 0.970 23 R CB -0.211 29.544 30.300 -0.909 0.000 0.864 23 R HN 0.194 nan 8.270 nan 0.000 0.440 24 A N 1.171 123.799 122.820 -0.320 0.000 1.865 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 24 A C 2.449 179.995 177.584 -0.063 0.000 1.191 24 A CA 1.828 53.752 52.037 -0.189 0.000 0.623 24 A CB -0.983 17.951 19.000 -0.110 0.000 0.826 24 A HN 0.563 nan 8.150 nan 0.000 0.444 25 A N -0.279 122.525 122.820 -0.028 0.000 1.877 25 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 25 A C 2.539 180.115 177.584 -0.013 0.000 1.186 25 A CA 2.255 54.316 52.037 0.040 0.000 0.620 25 A CB -1.112 17.918 19.000 0.050 0.000 0.822 25 A HN 1.110 nan 8.150 nan 0.000 0.443 26 A N -1.145 121.686 122.820 0.018 0.000 1.883 26 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 26 A C 2.118 179.757 177.584 0.092 0.000 1.186 26 A CA 1.743 53.816 52.037 0.059 0.000 0.624 26 A CB -0.851 18.270 19.000 0.202 0.000 0.822 26 A HN 0.550 nan 8.150 nan 0.000 0.444 27 Y N -0.541 119.708 120.300 -0.084 0.000 2.145 27 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 27 Y C 2.576 178.424 175.900 -0.088 0.000 1.145 27 Y CA 1.182 59.245 58.100 -0.063 0.000 1.148 27 Y CB -0.828 37.618 38.460 -0.023 0.000 0.981 27 Y HN 0.264 nan 8.280 nan 0.000 0.507 28 R N -0.102 120.435 120.500 0.062 0.000 2.091 28 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 28 R C 2.428 178.548 176.300 -0.300 0.000 1.136 28 R CA 1.233 57.316 56.100 -0.028 0.000 0.959 28 R CB -0.441 29.904 30.300 0.075 0.000 0.856 28 R HN 0.326 nan 8.270 nan 0.000 0.437 29 A N 0.116 122.558 122.820 -0.630 0.000 1.892 29 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 29 A C 2.261 179.713 177.584 -0.221 0.000 1.188 29 A CA 1.847 53.372 52.037 -0.852 0.000 0.631 29 A CB -0.660 17.988 19.000 -0.586 0.000 0.822 29 A HN 0.203 nan 8.150 nan 0.000 0.447 30 V N 0.649 120.412 119.914 -0.250 0.000 2.244 30 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 30 V C 2.236 178.308 176.094 -0.036 0.000 1.042 30 V CA 2.206 64.354 62.300 -0.253 0.000 1.006 30 V CB -0.927 30.654 31.823 -0.403 0.000 0.641 30 V HN 0.527 nan 8.190 nan 0.000 0.446 31 D N 0.154 120.561 120.400 0.011 0.000 2.116 31 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 31 D C 2.130 178.479 176.300 0.082 0.000 0.998 31 D CA 1.612 55.663 54.000 0.086 0.000 0.836 31 D CB -0.249 40.620 40.800 0.114 0.000 0.951 31 D HN 0.576 nan 8.370 nan 0.000 0.449 32 E N -0.258 119.985 120.200 0.071 0.000 2.285 32 E HA -0.002 4.347 4.350 -0.000 0.000 0.194 32 E C 1.375 178.058 176.600 0.138 0.000 0.997 32 E CA 0.410 56.881 56.400 0.119 0.000 0.845 32 E CB 0.187 29.995 29.700 0.182 0.000 0.782 32 E HN 0.289 nan 8.360 nan 0.000 0.491 33 N N -0.263 118.526 118.700 0.149 0.000 2.317 33 N HA 0.063 4.803 4.740 -0.000 0.000 0.199 33 N C 0.129 175.786 175.510 0.245 0.000 1.145 33 N CA -0.060 53.103 53.050 0.188 0.000 0.882 33 N CB 1.110 39.699 38.487 0.170 0.000 1.113 33 N HN 0.083 nan 8.380 nan 0.000 0.486 34 L N 2.606 123.972 121.223 0.238 0.000 2.315 34 L HA 0.183 4.523 4.340 -0.000 0.000 0.283 34 L C -0.367 176.596 176.870 0.156 0.000 1.089 34 L CA 0.120 55.079 54.840 0.200 0.000 0.833 34 L CB 0.291 42.321 42.059 -0.048 0.000 1.170 34 L HN -0.208 nan 8.230 nan 0.000 0.442 35 K N 5.666 126.099 120.400 0.056 0.000 2.300 35 K HA 0.156 4.476 4.320 -0.000 0.000 0.264 35 K C 0.389 176.963 176.600 -0.044 0.000 1.083 35 K CA -0.458 55.756 56.287 -0.122 0.000 0.958 35 K CB 0.788 32.982 32.500 -0.510 0.000 1.318 35 K HN 0.443 nan 8.250 nan 0.000 0.448 36 F N 1.176 121.119 119.950 -0.013 0.000 2.287 36 F HA -0.220 4.307 4.527 -0.001 0.000 0.301 36 F C 1.481 177.337 175.800 0.094 0.000 1.069 36 F CA 1.325 59.404 58.000 0.131 0.000 1.372 36 F CB -0.066 39.019 39.000 0.142 0.000 1.056 36 F HN 0.520 nan 8.300 nan 0.000 0.523 37 D N -0.653 119.848 120.400 0.168 0.000 2.213 37 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 37 D C 1.662 177.971 176.300 0.014 0.000 0.961 37 D CA 1.072 55.123 54.000 0.084 0.000 0.853 37 D CB -0.170 40.663 40.800 0.055 0.000 0.967 37 D HN 0.273 nan 8.370 nan 0.000 0.496 38 D N -0.821 119.522 120.400 -0.095 0.000 2.379 38 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 38 D C 0.179 176.468 176.300 -0.020 0.000 1.006 38 D CA 0.300 54.224 54.000 -0.127 0.000 0.893 38 D CB 0.439 41.071 40.800 -0.279 0.000 1.019 38 D HN 0.334 nan 8.370 nan 0.000 0.503 39 H N 0.245 119.296 119.070 -0.032 0.000 2.476 39 H HA 0.299 4.855 4.556 -0.001 0.000 0.328 39 H C 0.808 176.067 175.328 -0.115 0.000 1.073 39 H CA -0.299 55.676 56.048 -0.122 0.000 1.229 39 H CB 2.558 32.178 29.762 -0.237 0.000 1.432 39 H HN -0.168 nan 8.280 nan 0.000 0.477 40 K N 2.416 122.835 120.400 0.031 0.000 2.493 40 K HA 0.188 4.508 4.320 -0.000 0.000 0.201 40 K C -0.387 176.167 176.600 -0.077 0.000 1.355 40 K CA 0.252 56.570 56.287 0.053 0.000 0.953 40 K CB 1.008 33.550 32.500 0.070 0.000 1.316 40 K HN 0.383 nan 8.250 nan 0.000 0.522 41 I N 3.756 124.253 120.570 -0.122 0.000 2.307 41 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 41 I C -0.788 175.204 176.117 -0.208 0.000 1.021 41 I CA -0.802 60.398 61.300 -0.166 0.000 1.224 41 I CB 1.023 38.963 38.000 -0.100 0.000 1.376 41 I HN 0.050 nan 8.210 nan 0.000 0.470 42 I N 5.173 125.610 120.570 -0.221 0.000 2.406 42 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 42 I C 0.809 176.855 176.117 -0.118 0.000 0.999 42 I CA -0.876 60.298 61.300 -0.210 0.000 1.124 42 I CB 1.398 39.241 38.000 -0.260 0.000 1.289 42 I HN 0.539 nan 8.210 nan 0.000 0.441 43 G N 6.958 115.702 108.800 -0.094 0.000 2.355 43 G HA2 0.549 4.508 3.960 -0.000 0.000 0.276 43 G HA3 0.549 4.508 3.960 -0.000 0.000 0.276 43 G C -0.341 174.581 174.900 0.036 0.000 1.198 43 G CA -0.229 44.840 45.100 -0.052 0.000 0.876 43 G HN 0.384 nan 8.290 nan 0.000 0.478 44 I N 2.564 123.147 120.570 0.022 0.000 2.389 44 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 44 I C 0.988 177.129 176.117 0.040 0.000 0.999 44 I CA -0.520 60.813 61.300 0.055 0.000 1.129 44 I CB 1.105 39.113 38.000 0.013 0.000 1.288 44 I HN 0.535 nan 8.210 nan 0.000 0.444 45 G N 3.475 112.320 108.800 0.075 0.000 2.543 45 G HA2 0.314 4.274 3.960 -0.000 0.000 0.290 45 G HA3 0.314 4.274 3.960 -0.000 0.000 0.290 45 G C 0.368 175.288 174.900 0.033 0.000 1.310 45 G CA -0.285 44.850 45.100 0.058 0.000 1.025 45 G HN 0.565 nan 8.290 nan 0.000 0.502 46 S N -0.508 115.207 115.700 0.026 0.000 2.605 46 S HA 0.236 4.705 4.470 -0.000 0.000 0.217 46 S C 1.469 176.085 174.600 0.026 0.000 0.958 46 S CA 0.099 58.315 58.200 0.026 0.000 0.919 46 S CB -0.245 62.975 63.200 0.033 0.000 0.780 46 S HN 0.975 nan 8.310 nan 0.000 0.507 47 G N 1.982 110.797 108.800 0.025 0.000 2.765 47 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.230 47 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.230 47 G C 0.701 175.621 174.900 0.035 0.000 1.238 47 G CA 0.286 45.404 45.100 0.031 0.000 0.854 47 G HN 0.484 nan 8.290 nan 0.000 0.579 48 S N -0.681 115.052 115.700 0.056 0.000 2.556 48 S HA 0.104 4.573 4.470 -0.000 0.000 0.216 48 S C 1.481 176.170 174.600 0.150 0.000 0.970 48 S CA 0.654 58.897 58.200 0.071 0.000 0.912 48 S CB 0.611 63.862 63.200 0.086 0.000 0.790 48 S HN 0.513 nan 8.310 nan 0.000 0.504 49 T N 1.059 115.709 114.554 0.161 0.000 3.000 49 T HA 0.210 4.560 4.350 -0.000 0.000 0.248 49 T C 1.641 176.494 174.700 0.256 0.000 1.034 49 T CA 0.226 62.496 62.100 0.282 0.000 1.060 49 T CB 0.031 68.991 68.868 0.153 0.000 0.983 49 T HN 0.225 nan 8.240 nan 0.000 0.482 50 V N 1.794 121.770 119.914 0.104 0.000 2.626 50 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 50 V C 2.599 178.679 176.094 -0.023 0.000 1.067 50 V CA 0.931 63.263 62.300 0.053 0.000 1.081 50 V CB -0.793 31.055 31.823 0.041 0.000 0.686 50 V HN 0.286 nan 8.190 nan 0.000 0.468 51 V N -0.080 119.748 119.914 -0.144 0.000 2.277 51 V HA -0.368 3.752 4.120 -0.000 0.000 0.255 51 V C 2.118 177.990 176.094 -0.371 0.000 1.074 51 V CA 2.683 64.755 62.300 -0.380 0.000 1.058 51 V CB -0.744 30.627 31.823 -0.753 0.000 0.656 51 V HN 0.682 nan 8.190 nan 0.000 0.449 52 Y N -1.653 118.684 120.300 0.062 0.000 2.519 52 Y HA 0.045 4.595 4.550 -0.001 0.000 0.287 52 Y C 2.145 178.105 175.900 0.101 0.000 1.128 52 Y CA 0.524 58.713 58.100 0.149 0.000 1.282 52 Y CB -0.570 37.985 38.460 0.159 0.000 1.027 52 Y HN 0.045 nan 8.280 nan 0.000 0.551 53 V N 0.066 120.031 119.914 0.083 0.000 2.283 53 V HA -0.278 3.841 4.120 -0.000 0.000 0.243 53 V C 2.539 178.541 176.094 -0.152 0.000 1.039 53 V CA 1.832 64.059 62.300 -0.122 0.000 1.016 53 V CB -1.123 30.573 31.823 -0.211 0.000 0.650 53 V HN 0.449 nan 8.190 nan 0.000 0.449 54 A N -0.611 122.152 122.820 -0.095 0.000 1.933 54 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 54 A C 2.244 179.804 177.584 -0.040 0.000 1.175 54 A CA 2.131 54.128 52.037 -0.068 0.000 0.628 54 A CB -0.552 18.419 19.000 -0.049 0.000 0.814 54 A HN 0.640 nan 8.150 nan 0.000 0.444 55 E N -0.678 119.501 120.200 -0.034 0.000 2.058 55 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 55 E C 2.285 178.835 176.600 -0.083 0.000 0.997 55 E CA 1.468 57.862 56.400 -0.010 0.000 0.801 55 E CB -0.087 29.658 29.700 0.074 0.000 0.746 55 E HN 0.418 nan 8.360 nan 0.000 0.450 56 R N 0.846 121.222 120.500 -0.206 0.000 2.073 56 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 56 R C 2.210 178.487 176.300 -0.039 0.000 1.134 56 R CA 1.613 57.474 56.100 -0.398 0.000 0.952 56 R CB -0.697 29.271 30.300 -0.553 0.000 0.850 56 R HN 0.292 nan 8.270 nan 0.000 0.433 57 I N -0.268 120.302 120.570 0.000 0.000 2.163 57 I HA -0.209 3.960 4.170 -0.000 0.000 0.243 57 I C 2.328 178.582 176.117 0.229 0.000 1.085 57 I CA 1.669 63.050 61.300 0.136 0.000 1.347 57 I CB -0.863 37.125 38.000 -0.020 0.000 1.044 57 I HN 0.435 nan 8.210 nan 0.000 0.408 58 G N 0.064 108.948 108.800 0.139 0.000 2.469 58 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 58 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 58 G C 1.564 176.629 174.900 0.274 0.000 1.150 58 G CA 0.707 45.923 45.100 0.193 0.000 0.763 58 G HN 0.437 nan 8.290 nan 0.000 0.561 59 Q N -0.910 118.965 119.800 0.125 0.000 2.181 59 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 59 Q C 2.245 178.297 176.000 0.086 0.000 0.980 59 Q CA 1.294 57.121 55.803 0.040 0.000 0.862 59 Q CB -0.244 28.388 28.738 -0.176 0.000 0.905 59 Q HN 0.705 nan 8.270 nan 0.000 0.429 60 Y N -0.422 119.954 120.300 0.127 0.000 2.352 60 Y HA -0.167 4.382 4.550 -0.000 0.000 0.292 60 Y C 1.901 177.963 175.900 0.270 0.000 1.136 60 Y CA 0.541 58.748 58.100 0.179 0.000 1.227 60 Y CB 0.140 38.723 38.460 0.206 0.000 0.991 60 Y HN 0.144 nan 8.280 nan 0.000 0.545 61 L N -1.111 120.336 121.223 0.373 0.000 2.240 61 L HA -0.105 4.234 4.340 -0.000 0.000 0.211 61 L C 1.857 178.858 176.870 0.220 0.000 1.106 61 L CA 1.705 56.714 54.840 0.282 0.000 0.793 61 L CB -0.551 41.617 42.059 0.182 0.000 0.927 61 L HN 0.264 nan 8.230 nan 0.000 0.446 62 H N -1.339 117.828 119.070 0.162 0.000 2.547 62 H HA 0.087 4.642 4.556 -0.000 0.000 0.266 62 H C -0.036 175.331 175.328 0.065 0.000 0.988 62 H CA 0.196 56.289 56.048 0.076 0.000 1.147 62 H CB 0.244 30.026 29.762 0.032 0.000 1.365 62 H HN 0.289 nan 8.280 nan 0.000 0.589 63 D N 1.368 121.906 120.400 0.230 0.000 2.329 63 D HA 0.068 4.707 4.640 -0.000 0.000 0.232 63 D C -1.576 174.819 176.300 0.159 0.000 1.088 63 D CA -2.236 51.876 54.000 0.185 0.000 0.835 63 D CB 2.104 43.068 40.800 0.274 0.000 1.078 63 D HN 0.053 nan 8.370 nan 0.000 0.495 64 P HA -0.171 nan 4.420 nan 0.000 0.219 64 P C 1.183 178.481 177.300 -0.003 0.000 1.146 64 P CA 0.915 64.031 63.100 0.027 0.000 0.808 64 P CB 0.528 32.214 31.700 -0.023 0.000 0.779 65 K N -0.794 119.544 120.400 -0.103 0.000 2.097 65 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 65 K C 1.459 177.796 176.600 -0.439 0.000 1.050 65 K CA 1.320 57.386 56.287 -0.368 0.000 0.938 65 K CB -0.255 31.866 32.500 -0.632 0.000 0.718 65 K HN 0.101 nan 8.250 nan 0.000 0.442 66 F N -1.686 118.318 119.950 0.090 0.000 2.724 66 F HA 0.096 4.622 4.527 -0.000 0.000 0.306 66 F C 1.571 177.433 175.800 0.104 0.000 1.100 66 F CA -0.630 57.435 58.000 0.109 0.000 1.255 66 F CB -0.032 39.085 39.000 0.194 0.000 1.072 66 F HN -0.016 nan 8.300 nan 0.000 0.589 67 Y N 2.096 122.488 120.300 0.153 0.000 2.132 67 Y HA -0.313 4.236 4.550 -0.001 0.000 0.280 67 Y C 2.227 178.120 175.900 -0.012 0.000 1.193 67 Y CA 1.985 60.115 58.100 0.049 0.000 1.157 67 Y CB -0.239 38.225 38.460 0.007 0.000 0.966 67 Y HN -0.025 nan 8.280 nan 0.000 0.511 68 E N -0.419 119.661 120.200 -0.201 0.000 2.047 68 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 68 E C 2.472 178.903 176.600 -0.281 0.000 0.987 68 E CA 1.498 57.707 56.400 -0.317 0.000 0.799 68 E CB -0.594 29.044 29.700 -0.104 0.000 0.752 68 E HN 0.456 nan 8.360 nan 0.000 0.449 69 V N 1.567 121.388 119.914 -0.155 0.000 2.307 69 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 69 V C 2.421 178.150 176.094 -0.609 0.000 1.045 69 V CA 1.775 63.959 62.300 -0.193 0.000 1.024 69 V CB -0.803 31.056 31.823 0.060 0.000 0.651 69 V HN 0.229 nan 8.190 nan 0.000 0.449 70 A N -0.816 121.621 122.820 -0.638 0.000 2.015 70 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 70 A C 2.447 179.629 177.584 -0.670 0.000 1.163 70 A CA 1.725 53.085 52.037 -1.129 0.000 0.646 70 A CB -0.572 18.222 19.000 -0.343 0.000 0.806 70 A HN 0.460 nan 8.150 nan 0.000 0.448 71 S N -0.352 115.044 115.700 -0.507 0.000 2.400 71 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 71 S C 1.723 176.161 174.600 -0.269 0.000 1.025 71 S CA 1.763 59.719 58.200 -0.406 0.000 0.993 71 S CB -0.156 62.686 63.200 -0.597 0.000 0.808 71 S HN 0.677 nan 8.310 nan 0.000 0.478 72 K N -0.248 119.972 120.400 -0.299 0.000 2.393 72 K HA 0.211 4.530 4.320 -0.000 0.000 0.193 72 K C -0.075 176.503 176.600 -0.037 0.000 1.026 72 K CA -0.201 55.993 56.287 -0.155 0.000 1.064 72 K CB 0.134 32.556 32.500 -0.130 0.000 0.833 72 K HN 0.303 nan 8.250 nan 0.000 0.521 73 F N 1.484 121.353 119.950 -0.134 0.000 2.572 73 F HA 0.041 4.568 4.527 -0.001 0.000 0.370 73 F C 0.614 176.309 175.800 -0.176 0.000 1.103 73 F CA -0.467 57.437 58.000 -0.160 0.000 1.286 73 F CB 0.386 39.285 39.000 -0.168 0.000 1.105 73 F HN -0.155 nan 8.300 nan 0.000 0.583 74 I N 3.324 123.869 120.570 -0.043 0.000 2.389 74 I HA 0.233 4.402 4.170 -0.000 0.000 0.288 74 I C -0.845 175.152 176.117 -0.200 0.000 0.999 74 I CA -0.265 60.906 61.300 -0.215 0.000 1.129 74 I CB 1.419 39.080 38.000 -0.564 0.000 1.288 74 I HN 0.487 nan 8.210 nan 0.000 0.444 75 C N 7.074 126.295 119.300 -0.131 0.000 2.303 75 C HA 0.560 5.019 4.460 -0.000 0.000 0.326 75 C C 0.012 174.953 174.990 -0.082 0.000 1.285 75 C CA -0.618 58.343 59.018 -0.095 0.000 1.675 75 C CB 0.375 28.087 27.740 -0.047 0.000 2.289 75 C HN 0.431 nan 8.230 nan 0.000 0.512 76 I N 6.583 127.109 120.570 -0.073 0.000 2.339 76 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 76 I C -1.887 174.202 176.117 -0.047 0.000 0.994 76 I CA -2.699 58.572 61.300 -0.048 0.000 1.191 76 I CB 1.254 39.228 38.000 -0.043 0.000 1.343 76 I HN 0.390 nan 8.210 nan 0.000 0.458 77 P HA 0.318 nan 4.420 nan 0.000 0.281 77 P C 0.214 177.470 177.300 -0.075 0.000 1.264 77 P CA -0.182 62.882 63.100 -0.060 0.000 0.824 77 P CB 1.331 32.982 31.700 -0.081 0.000 1.092 78 T N -3.109 111.405 114.554 -0.067 0.000 3.085 78 T HA 0.564 4.914 4.350 -0.000 0.000 0.264 78 T C 0.719 175.380 174.700 -0.065 0.000 1.019 78 T CA 0.268 62.330 62.100 -0.063 0.000 0.910 78 T CB -0.417 68.431 68.868 -0.034 0.000 1.059 78 T HN 0.717 nan 8.240 nan 0.000 0.542 79 G N 0.584 109.309 108.800 -0.125 0.000 2.441 79 G HA2 0.263 4.222 3.960 -0.000 0.000 0.222 79 G HA3 0.263 4.222 3.960 -0.000 0.000 0.222 79 G C -0.428 174.302 174.900 -0.284 0.000 1.254 79 G CA -0.475 44.479 45.100 -0.243 0.000 0.959 79 G HN 0.039 nan 8.290 nan 0.000 0.474 80 F N 0.802 120.775 119.950 0.039 0.000 2.163 80 F HA 0.085 4.612 4.527 -0.001 0.000 0.297 80 F C 3.123 178.937 175.800 0.025 0.000 1.094 80 F CA 1.934 59.953 58.000 0.032 0.000 1.290 80 F CB -0.094 38.926 39.000 0.033 0.000 1.017 80 F HN 0.354 nan 8.300 nan 0.000 0.483 81 Q N -0.408 119.492 119.800 0.167 0.000 2.079 81 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 81 Q C 2.461 178.492 176.000 0.051 0.000 0.974 81 Q CA 1.662 57.523 55.803 0.095 0.000 0.840 81 Q CB -0.395 28.385 28.738 0.069 0.000 0.898 81 Q HN 0.350 nan 8.270 nan 0.000 0.430 82 S N 0.803 116.521 115.700 0.030 0.000 2.348 82 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 82 S C 1.981 176.579 174.600 -0.003 0.000 1.033 82 S CA 1.363 59.565 58.200 0.003 0.000 1.010 82 S CB -0.159 63.033 63.200 -0.013 0.000 0.891 82 S HN 0.317 nan 8.310 nan 0.000 0.442 83 R N 1.041 121.531 120.500 -0.017 0.000 2.096 83 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 83 R C 2.460 178.779 176.300 0.031 0.000 1.139 83 R CA 1.914 58.008 56.100 -0.009 0.000 0.952 83 R CB -0.707 29.570 30.300 -0.037 0.000 0.854 83 R HN 0.583 nan 8.270 nan 0.000 0.436 84 N N 0.244 118.980 118.700 0.058 0.000 2.104 84 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 84 N C 1.789 177.317 175.510 0.030 0.000 1.024 84 N CA 1.164 54.248 53.050 0.056 0.000 0.853 84 N CB -0.018 38.511 38.487 0.070 0.000 1.008 84 N HN 0.146 nan 8.380 nan 0.000 0.424 85 L N 1.668 122.901 121.223 0.016 0.000 2.083 85 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 85 L C 2.176 179.048 176.870 0.004 0.000 1.083 85 L CA 1.047 55.886 54.840 -0.003 0.000 0.752 85 L CB -0.566 41.482 42.059 -0.019 0.000 0.899 85 L HN 0.213 nan 8.230 nan 0.000 0.433 86 I N -1.567 119.008 120.570 0.008 0.000 2.142 86 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 86 I C 2.300 178.432 176.117 0.025 0.000 1.078 86 I CA 1.266 62.574 61.300 0.012 0.000 1.343 86 I CB -0.284 37.718 38.000 0.003 0.000 1.046 86 I HN 0.182 nan 8.210 nan 0.000 0.405 87 L N 0.402 121.642 121.223 0.028 0.000 2.056 87 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 87 L C 2.419 179.313 176.870 0.040 0.000 1.078 87 L CA 1.438 56.299 54.840 0.035 0.000 0.749 87 L CB -0.749 41.334 42.059 0.039 0.000 0.901 87 L HN 0.423 nan 8.230 nan 0.000 0.433 88 D N 0.029 120.451 120.400 0.036 0.000 2.264 88 D HA -0.206 4.433 4.640 -0.000 0.000 0.208 88 D C 1.293 177.623 176.300 0.050 0.000 0.966 88 D CA 0.999 55.021 54.000 0.038 0.000 0.864 88 D CB -0.108 40.708 40.800 0.026 0.000 0.933 88 D HN 0.346 nan 8.370 nan 0.000 0.499 89 N N 0.516 119.246 118.700 0.051 0.000 2.322 89 N HA -0.018 4.722 4.740 -0.000 0.000 0.194 89 N C -0.056 175.513 175.510 0.098 0.000 1.126 89 N CA 0.056 53.153 53.050 0.078 0.000 0.845 89 N CB 0.367 38.889 38.487 0.058 0.000 0.976 89 N HN 0.064 nan 8.380 nan 0.000 0.475 90 K N -0.151 120.293 120.400 0.073 0.000 3.160 90 K HA -0.166 4.154 4.320 -0.000 0.000 0.280 90 K C -0.274 176.358 176.600 0.052 0.000 1.154 90 K CA 0.519 56.841 56.287 0.060 0.000 0.822 90 K CB -2.246 30.287 32.500 0.055 0.000 1.239 90 K HN 0.311 nan 8.250 nan 0.000 0.489 91 L N 0.939 122.193 121.223 0.051 0.000 2.379 91 L HA 0.217 4.557 4.340 -0.000 0.000 0.269 91 L C 1.231 178.117 176.870 0.027 0.000 1.084 91 L CA -0.618 54.251 54.840 0.049 0.000 0.802 91 L CB 0.757 42.852 42.059 0.060 0.000 1.175 91 L HN 0.058 nan 8.230 nan 0.000 0.448 92 Q N 1.796 121.604 119.800 0.014 0.000 2.337 92 Q HA 0.224 4.564 4.340 -0.000 0.000 0.270 92 Q C -0.872 175.117 176.000 -0.019 0.000 1.002 92 Q CA -0.308 55.491 55.803 -0.006 0.000 0.888 92 Q CB 1.299 30.020 28.738 -0.029 0.000 1.222 92 Q HN 0.265 nan 8.270 nan 0.000 0.400 93 L N 2.225 123.442 121.223 -0.009 0.000 2.272 93 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 93 L C -0.227 176.645 176.870 0.003 0.000 1.032 93 L CA 0.155 54.991 54.840 -0.007 0.000 0.810 93 L CB 1.174 43.241 42.059 0.013 0.000 1.205 93 L HN 0.613 nan 8.230 nan 0.000 0.422 94 G N 2.227 111.018 108.800 -0.014 0.000 2.735 94 G HA2 0.659 4.619 3.960 -0.000 0.000 0.301 94 G HA3 0.659 4.619 3.960 -0.000 0.000 0.301 94 G C -1.327 173.654 174.900 0.135 0.000 1.279 94 G CA -0.254 44.901 45.100 0.091 0.000 1.019 94 G HN 0.753 nan 8.290 nan 0.000 0.497 95 S N -0.949 114.896 115.700 0.242 0.000 2.532 95 S HA 0.394 4.864 4.470 -0.000 0.000 0.301 95 S C 1.168 175.853 174.600 0.141 0.000 1.083 95 S CA -0.721 57.553 58.200 0.123 0.000 1.025 95 S CB 1.860 65.098 63.200 0.063 0.000 1.056 95 S HN 0.576 nan 8.310 nan 0.000 0.494 96 I N 1.068 121.674 120.570 0.059 0.000 2.423 96 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 96 I C 1.893 178.017 176.117 0.012 0.000 1.151 96 I CA 1.540 62.862 61.300 0.036 0.000 1.421 96 I CB -0.088 37.903 38.000 -0.014 0.000 1.079 96 I HN 0.816 nan 8.210 nan 0.000 0.431 97 E N 0.026 120.223 120.200 -0.005 0.000 2.107 97 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 97 E C 2.058 178.601 176.600 -0.095 0.000 0.982 97 E CA 1.018 57.397 56.400 -0.035 0.000 0.809 97 E CB -0.104 29.581 29.700 -0.025 0.000 0.756 97 E HN 0.517 nan 8.360 nan 0.000 0.459 98 Q N -0.662 119.046 119.800 -0.153 0.000 2.163 98 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 98 Q C -0.077 175.548 176.000 -0.624 0.000 0.954 98 Q CA 0.658 56.219 55.803 -0.404 0.000 0.851 98 Q CB 0.396 28.832 28.738 -0.503 0.000 0.928 98 Q HN 0.337 nan 8.270 nan 0.000 0.459 99 Y N 0.342 120.627 120.300 -0.025 0.000 2.902 99 Y HA 0.271 4.821 4.550 -0.000 0.000 0.353 99 Y C -1.801 174.074 175.900 -0.042 0.000 1.116 99 Y CA -2.036 56.046 58.100 -0.031 0.000 1.222 99 Y CB 1.035 39.477 38.460 -0.031 0.000 1.302 99 Y HN 0.221 nan 8.280 nan 0.000 0.590 100 P HA -0.057 nan 4.420 nan 0.000 0.229 100 P C 0.116 177.411 177.300 -0.007 0.000 1.160 100 P CA 0.621 63.719 63.100 -0.003 0.000 0.777 100 P CB 0.437 32.121 31.700 -0.027 0.000 0.814 101 R N 0.480 120.988 120.500 0.013 0.000 2.233 101 R HA 0.421 4.761 4.340 -0.000 0.000 0.334 101 R C 0.071 176.366 176.300 -0.010 0.000 1.037 101 R CA -0.324 55.773 56.100 -0.006 0.000 0.920 101 R CB -0.209 30.092 30.300 0.001 0.000 1.137 101 R HN 0.142 nan 8.270 nan 0.000 0.492 102 I N 2.217 122.757 120.570 -0.050 0.000 2.396 102 I HA 0.100 4.269 4.170 -0.000 0.000 0.292 102 I C 0.583 176.629 176.117 -0.120 0.000 0.999 102 I CA -0.298 60.952 61.300 -0.083 0.000 1.310 102 I CB 1.610 39.544 38.000 -0.110 0.000 1.404 102 I HN 0.545 nan 8.210 nan 0.000 0.496 103 D N 4.807 125.113 120.400 -0.157 0.000 2.120 103 D HA 0.121 4.761 4.640 -0.000 0.000 0.202 103 D C 0.306 176.354 176.300 -0.419 0.000 0.972 103 D CA 1.607 55.477 54.000 -0.218 0.000 0.837 103 D CB 0.709 41.408 40.800 -0.169 0.000 0.989 103 D HN 0.369 nan 8.370 nan 0.000 0.469 104 I N -0.615 119.667 120.570 -0.479 0.000 2.752 104 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 104 I C -1.993 173.873 176.117 -0.418 0.000 1.219 104 I CA -0.723 60.244 61.300 -0.555 0.000 1.030 104 I CB 2.079 39.573 38.000 -0.844 0.000 1.259 104 I HN -0.113 nan 8.210 nan 0.000 0.423 105 A N 6.247 128.831 122.820 -0.393 0.000 2.386 105 A HA 0.844 5.163 4.320 -0.000 0.000 0.311 105 A C -1.783 175.605 177.584 -0.327 0.000 1.068 105 A CA -0.332 51.580 52.037 -0.208 0.000 0.743 105 A CB 0.935 19.896 19.000 -0.065 0.000 1.258 105 A HN 0.542 nan 8.150 nan 0.000 0.429 106 F N 1.129 121.118 119.950 0.065 0.000 2.495 106 F HA 0.665 5.192 4.527 -0.000 0.000 0.327 106 F C 0.139 175.998 175.800 0.097 0.000 1.103 106 F CA -0.107 57.909 58.000 0.027 0.000 0.949 106 F CB 2.364 41.330 39.000 -0.057 0.000 1.142 106 F HN 0.615 nan 8.300 nan 0.000 0.457 107 D N 0.207 120.749 120.400 0.237 0.000 2.639 107 D HA 0.458 5.098 4.640 -0.000 0.000 0.271 107 D C -0.301 176.018 176.300 0.032 0.000 1.254 107 D CA -0.346 53.760 54.000 0.177 0.000 0.810 107 D CB 2.139 43.120 40.800 0.300 0.000 1.351 107 D HN 0.661 nan 8.370 nan 0.000 0.427 108 G N -0.662 108.140 108.800 0.002 0.000 2.543 108 G HA2 0.714 4.673 3.960 -0.000 0.000 0.290 108 G HA3 0.714 4.673 3.960 -0.000 0.000 0.290 108 G C -1.000 173.823 174.900 -0.128 0.000 1.310 108 G CA 0.125 45.193 45.100 -0.053 0.000 1.025 108 G HN 0.601 nan 8.290 nan 0.000 0.502 109 A N -1.350 121.385 122.820 -0.143 0.000 2.589 109 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 109 A C 0.051 177.498 177.584 -0.228 0.000 1.062 109 A CA -0.436 51.470 52.037 -0.217 0.000 0.686 109 A CB 1.277 20.167 19.000 -0.182 0.000 1.282 109 A HN 0.419 nan 8.150 nan 0.000 0.404 110 D N 0.198 120.355 120.400 -0.407 0.000 2.249 110 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 110 D C 0.348 176.435 176.300 -0.356 0.000 0.962 110 D CA 1.383 55.012 54.000 -0.617 0.000 0.860 110 D CB 0.708 40.595 40.800 -1.522 0.000 0.955 110 D HN 0.689 nan 8.370 nan 0.000 0.505 111 E N -0.356 119.699 120.200 -0.243 0.000 2.388 111 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 111 E C -1.937 174.657 176.600 -0.009 0.000 1.019 111 E CA -0.536 55.838 56.400 -0.043 0.000 0.806 111 E CB 2.293 32.015 29.700 0.036 0.000 1.246 111 E HN -0.303 nan 8.360 nan 0.000 0.443 112 V N 3.042 122.995 119.914 0.066 0.000 2.638 112 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 112 V C -0.443 175.690 176.094 0.064 0.000 1.052 112 V CA -0.828 61.528 62.300 0.094 0.000 0.885 112 V CB 1.646 33.625 31.823 0.261 0.000 0.999 112 V HN 0.803 nan 8.190 nan 0.000 0.424 113 D N 2.294 122.727 120.400 0.056 0.000 2.529 113 D HA 0.206 4.846 4.640 -0.000 0.000 0.273 113 D C 1.000 177.315 176.300 0.026 0.000 1.197 113 D CA -0.353 53.671 54.000 0.040 0.000 1.070 113 D CB 0.898 41.745 40.800 0.079 0.000 1.134 113 D HN 0.689 nan 8.370 nan 0.000 0.590 114 E N -0.675 119.535 120.200 0.018 0.000 2.347 114 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 114 E C 0.385 177.027 176.600 0.070 0.000 1.008 114 E CA 0.815 57.241 56.400 0.043 0.000 0.852 114 E CB -0.601 29.124 29.700 0.041 0.000 0.783 114 E HN 0.449 nan 8.360 nan 0.000 0.505 115 N N 0.681 119.397 118.700 0.026 0.000 2.235 115 N HA 0.257 4.996 4.740 -0.000 0.000 0.209 115 N C -0.527 174.945 175.510 -0.063 0.000 1.122 115 N CA -0.094 52.914 53.050 -0.069 0.000 0.845 115 N CB 0.464 38.927 38.487 -0.040 0.000 1.004 115 N HN 0.019 nan 8.380 nan 0.000 0.499 116 L N 0.193 121.402 121.223 -0.023 0.000 3.843 116 L HA -0.268 4.072 4.340 -0.000 0.000 0.411 116 L C -0.564 176.307 176.870 0.002 0.000 1.205 116 L CA 0.522 55.350 54.840 -0.020 0.000 0.945 116 L CB -1.229 40.790 42.059 -0.066 0.000 1.929 116 L HN 0.371 nan 8.230 nan 0.000 0.934 117 Q N 0.942 120.756 119.800 0.024 0.000 2.259 117 Q HA 0.701 5.041 4.340 -0.000 0.000 0.246 117 Q C -0.033 175.998 176.000 0.053 0.000 0.920 117 Q CA -0.133 55.700 55.803 0.049 0.000 0.895 117 Q CB 2.009 30.779 28.738 0.053 0.000 1.220 117 Q HN 0.374 nan 8.270 nan 0.000 0.439 118 L N 1.711 122.975 121.223 0.069 0.000 2.354 118 L HA 0.602 4.941 4.340 -0.000 0.000 0.269 118 L C -0.089 176.787 176.870 0.010 0.000 1.005 118 L CA -0.873 53.971 54.840 0.007 0.000 0.819 118 L CB 1.521 43.540 42.059 -0.068 0.000 1.311 118 L HN 0.423 nan 8.230 nan 0.000 0.423 119 I N 2.192 122.714 120.570 -0.080 0.000 2.331 119 I HA 0.380 4.549 4.170 -0.000 0.000 0.292 119 I C -0.147 175.782 176.117 -0.314 0.000 0.998 119 I CA -0.289 60.928 61.300 -0.138 0.000 1.267 119 I CB 1.318 39.198 38.000 -0.200 0.000 1.386 119 I HN 0.585 nan 8.210 nan 0.000 0.476 120 K N 3.138 123.385 120.400 -0.254 0.000 2.444 120 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 120 K C 0.239 176.771 176.600 -0.114 0.000 0.993 120 K CA -0.612 55.470 56.287 -0.341 0.000 0.847 120 K CB 2.212 34.288 32.500 -0.707 0.000 1.340 120 K HN 0.770 nan 8.250 nan 0.000 0.446 121 G N -0.200 108.549 108.800 -0.084 0.000 2.205 121 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.180 121 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.180 121 G C 0.839 175.792 174.900 0.088 0.000 1.004 121 G CA 0.082 45.220 45.100 0.062 0.000 0.670 121 G HN 0.778 nan 8.290 nan 0.000 0.496 122 G N 0.805 109.613 108.800 0.012 0.000 2.475 122 G HA2 0.163 4.123 3.960 -0.000 0.000 0.220 122 G HA3 0.163 4.123 3.960 -0.000 0.000 0.220 122 G C 1.547 176.549 174.900 0.170 0.000 1.125 122 G CA 1.593 46.806 45.100 0.189 0.000 0.755 122 G HN 1.513 nan 8.290 nan 0.000 0.565 123 G N -0.981 107.879 108.800 0.100 0.000 3.233 123 G HA2 0.431 4.391 3.960 -0.000 0.000 0.227 123 G HA3 0.431 4.391 3.960 -0.000 0.000 0.227 123 G C 1.062 176.029 174.900 0.111 0.000 1.175 123 G CA 0.794 45.955 45.100 0.102 0.000 0.781 123 G HN 1.352 nan 8.290 nan 0.000 0.542 124 A N -1.870 121.025 122.820 0.125 0.000 2.899 124 A HA -0.231 4.089 4.320 -0.000 0.000 0.257 124 A C 1.285 178.958 177.584 0.149 0.000 1.335 124 A CA 1.083 53.204 52.037 0.139 0.000 0.924 124 A CB -2.194 16.883 19.000 0.129 0.000 1.105 124 A HN 0.711 nan 8.150 nan 0.000 0.765 125 C N -0.097 119.284 119.300 0.135 0.000 2.668 125 C HA 0.440 4.900 4.460 -0.000 0.000 0.301 125 C C 2.174 177.256 174.990 0.153 0.000 1.351 125 C CA 0.260 59.361 59.018 0.139 0.000 1.757 125 C CB -1.764 26.038 27.740 0.103 0.000 2.179 125 C HN 0.925 nan 8.230 nan 0.000 0.586 126 L N -1.123 120.216 121.223 0.193 0.000 2.131 126 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 126 L C 2.050 179.051 176.870 0.218 0.000 1.092 126 L CA 1.952 56.953 54.840 0.269 0.000 0.759 126 L CB -1.219 41.025 42.059 0.310 0.000 0.903 126 L HN 0.271 nan 8.230 nan 0.000 0.435 127 F N 0.635 120.646 119.950 0.101 0.000 2.060 127 F HA -0.166 4.361 4.527 -0.001 0.000 0.295 127 F C 2.603 178.409 175.800 0.009 0.000 1.120 127 F CA 1.845 59.866 58.000 0.036 0.000 1.205 127 F CB -0.234 38.782 39.000 0.027 0.000 0.986 127 F HN 0.090 nan 8.300 nan 0.000 0.470 128 Q N -0.037 119.659 119.800 -0.174 0.000 2.230 128 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 128 Q C 2.035 177.901 176.000 -0.223 0.000 0.963 128 Q CA 1.512 57.165 55.803 -0.249 0.000 0.866 128 Q CB -0.157 28.572 28.738 -0.014 0.000 0.931 128 Q HN 0.587 nan 8.270 nan 0.000 0.452 129 E N 0.853 121.005 120.200 -0.079 0.000 2.058 129 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 129 E C 1.865 178.457 176.600 -0.015 0.000 0.997 129 E CA 1.113 57.520 56.400 0.013 0.000 0.801 129 E CB 0.014 29.802 29.700 0.147 0.000 0.746 129 E HN 0.141 nan 8.360 nan 0.000 0.450 130 K N 0.578 120.888 120.400 -0.151 0.000 2.103 130 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 130 K C 2.198 178.474 176.600 -0.541 0.000 1.052 130 K CA 0.444 56.396 56.287 -0.558 0.000 0.945 130 K CB -0.011 31.912 32.500 -0.961 0.000 0.722 130 K HN 0.011 nan 8.250 nan 0.000 0.443 131 L N 0.932 121.772 121.223 -0.638 0.000 2.012 131 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 131 L C 1.911 178.579 176.870 -0.337 0.000 1.073 131 L CA 1.563 56.084 54.840 -0.532 0.000 0.748 131 L CB -0.485 41.187 42.059 -0.645 0.000 0.891 131 L HN -0.012 nan 8.230 nan 0.000 0.431 132 V N -0.261 119.471 119.914 -0.303 0.000 2.270 132 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 132 V C 2.795 178.710 176.094 -0.298 0.000 1.043 132 V CA 1.827 63.986 62.300 -0.235 0.000 1.014 132 V CB -0.876 30.841 31.823 -0.177 0.000 0.645 132 V HN 0.763 nan 8.190 nan 0.000 0.447 133 S N 0.941 116.387 115.700 -0.424 0.000 2.382 133 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 133 S C 1.935 176.233 174.600 -0.503 0.000 1.027 133 S CA 1.892 59.664 58.200 -0.714 0.000 0.991 133 S CB -0.933 61.402 63.200 -1.442 0.000 0.823 133 S HN 0.747 nan 8.310 nan 0.000 0.469 134 T N -1.658 112.658 114.554 -0.396 0.000 3.148 134 T HA 0.238 4.587 4.350 -0.000 0.000 0.253 134 T C 1.444 176.021 174.700 -0.205 0.000 1.134 134 T CA 0.681 62.612 62.100 -0.281 0.000 1.051 134 T CB -0.339 68.356 68.868 -0.287 0.000 0.959 134 T HN 0.319 nan 8.240 nan 0.000 0.525 135 S N 0.967 116.544 115.700 -0.205 0.000 2.575 135 S HA 0.592 5.062 4.470 -0.000 0.000 0.215 135 S C 0.897 175.420 174.600 -0.128 0.000 0.966 135 S CA -0.197 57.916 58.200 -0.145 0.000 0.911 135 S CB -0.019 63.102 63.200 -0.131 0.000 0.780 135 S HN 0.821 nan 8.310 nan 0.000 0.514 136 A N 1.135 123.863 122.820 -0.153 0.000 2.312 136 A HA 0.544 4.864 4.320 -0.000 0.000 0.326 136 A C 0.814 178.333 177.584 -0.108 0.000 1.172 136 A CA -0.613 51.339 52.037 -0.142 0.000 0.821 136 A CB 0.753 19.652 19.000 -0.168 0.000 1.166 136 A HN 0.222 nan 8.150 nan 0.000 0.493 137 K N 0.235 120.573 120.400 -0.104 0.000 2.097 137 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 137 K C -0.038 176.524 176.600 -0.064 0.000 1.049 137 K CA 1.585 57.830 56.287 -0.069 0.000 0.933 137 K CB 0.007 32.477 32.500 -0.049 0.000 0.717 137 K HN 0.687 nan 8.250 nan 0.000 0.442 138 T N 0.259 114.746 114.554 -0.111 0.000 2.848 138 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 138 T C -1.542 173.105 174.700 -0.089 0.000 0.995 138 T CA -0.623 61.416 62.100 -0.101 0.000 0.970 138 T CB 1.391 70.172 68.868 -0.146 0.000 0.976 138 T HN -0.054 nan 8.240 nan 0.000 0.441 139 F N 4.921 124.738 119.950 -0.223 0.000 2.477 139 F HA 0.671 5.198 4.527 -0.000 0.000 0.335 139 F C -1.554 174.112 175.800 -0.223 0.000 1.130 139 F CA -1.935 55.922 58.000 -0.238 0.000 0.948 139 F CB 0.687 39.604 39.000 -0.139 0.000 1.154 139 F HN 0.316 nan 8.300 nan 0.000 0.439 140 I N 7.261 127.457 120.570 -0.624 0.000 2.406 140 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 140 I C -0.582 175.164 176.117 -0.619 0.000 0.999 140 I CA -0.930 60.041 61.300 -0.548 0.000 1.124 140 I CB 1.401 39.191 38.000 -0.350 0.000 1.289 140 I HN 0.208 nan 8.210 nan 0.000 0.441 141 V N 6.781 126.365 119.914 -0.551 0.000 2.539 141 V HA 0.506 4.626 4.120 -0.000 0.000 0.292 141 V C 0.101 176.061 176.094 -0.223 0.000 1.045 141 V CA -0.611 61.425 62.300 -0.440 0.000 0.945 141 V CB 2.409 33.944 31.823 -0.482 0.000 0.993 141 V HN 0.472 nan 8.190 nan 0.000 0.464 142 V N 3.466 123.291 119.914 -0.149 0.000 2.638 142 V HA 0.944 5.063 4.120 -0.000 0.000 0.306 142 V C 0.006 176.048 176.094 -0.086 0.000 1.052 142 V CA -0.101 62.147 62.300 -0.087 0.000 0.885 142 V CB 1.587 33.413 31.823 0.004 0.000 0.999 142 V HN 1.140 nan 8.190 nan 0.000 0.424 143 A N 3.586 126.352 122.820 -0.091 0.000 2.599 143 A HA 0.746 5.065 4.320 -0.000 0.000 0.290 143 A C -1.156 176.505 177.584 0.129 0.000 1.101 143 A CA -0.686 51.367 52.037 0.027 0.000 0.674 143 A CB 1.540 20.585 19.000 0.074 0.000 1.277 143 A HN 0.816 nan 8.150 nan 0.000 0.419 144 D N -0.118 120.376 120.400 0.155 0.000 2.348 144 D HA 0.243 4.882 4.640 -0.000 0.000 0.249 144 D C 1.159 177.603 176.300 0.240 0.000 1.110 144 D CA 0.337 54.434 54.000 0.162 0.000 0.967 144 D CB 1.425 42.277 40.800 0.086 0.000 1.139 144 D HN 0.609 nan 8.370 nan 0.000 0.466 145 S N 1.464 117.261 115.700 0.162 0.000 2.440 145 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 145 S C 1.659 176.229 174.600 -0.050 0.000 1.010 145 S CA 0.473 58.702 58.200 0.047 0.000 0.972 145 S CB -0.406 62.803 63.200 0.015 0.000 0.774 145 S HN 0.530 nan 8.310 nan 0.000 0.501 146 R N 1.009 121.522 120.500 0.022 0.000 2.193 146 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 146 R C 1.759 178.072 176.300 0.021 0.000 1.110 146 R CA 1.157 57.267 56.100 0.016 0.000 0.988 146 R CB -0.198 30.136 30.300 0.057 0.000 0.871 146 R HN 0.264 nan 8.270 nan 0.000 0.458 147 K N 0.973 121.412 120.400 0.065 0.000 2.439 147 K HA -0.029 4.291 4.320 -0.000 0.000 0.197 147 K C 0.501 177.096 176.600 -0.008 0.000 1.041 147 K CA 0.702 57.051 56.287 0.103 0.000 0.970 147 K CB 0.122 32.770 32.500 0.246 0.000 0.773 147 K HN -0.047 nan 8.250 nan 0.000 0.479 148 K N 1.423 121.631 120.400 -0.321 0.000 2.250 148 K HA 0.115 4.434 4.320 -0.000 0.000 0.285 148 K C -0.511 175.920 176.600 -0.282 0.000 1.097 148 K CA -0.057 55.873 56.287 -0.594 0.000 0.913 148 K CB 0.584 32.319 32.500 -1.275 0.000 1.179 148 K HN -0.082 nan 8.250 nan 0.000 0.462 149 S N 4.934 120.546 115.700 -0.147 0.000 2.549 149 S HA 0.122 4.591 4.470 -0.000 0.000 0.283 149 S C -1.313 173.210 174.600 -0.127 0.000 1.320 149 S CA -1.347 56.803 58.200 -0.083 0.000 1.058 149 S CB 0.672 63.866 63.200 -0.010 0.000 0.882 149 S HN 0.547 nan 8.310 nan 0.000 0.498 150 P HA -0.127 nan 4.420 nan 0.000 0.218 150 P C 0.747 177.955 177.300 -0.154 0.000 1.152 150 P CA 1.548 64.573 63.100 -0.125 0.000 0.857 150 P CB 0.180 31.828 31.700 -0.088 0.000 0.787 151 K N -4.666 115.639 120.400 -0.158 0.000 3.105 151 K HA 0.046 4.366 4.320 -0.000 0.000 0.209 151 K C 0.140 176.602 176.600 -0.230 0.000 1.828 151 K CA -0.099 56.029 56.287 -0.264 0.000 1.382 151 K CB 0.608 32.845 32.500 -0.439 0.000 2.153 151 K HN -0.029 nan 8.250 nan 0.000 0.588 152 H N 1.294 120.371 119.070 0.011 0.000 2.499 152 H HA 0.324 4.879 4.556 -0.001 0.000 0.340 152 H C -0.345 175.012 175.328 0.049 0.000 1.148 152 H CA -0.591 55.477 56.048 0.033 0.000 1.215 152 H CB 1.305 31.092 29.762 0.040 0.000 1.529 152 H HN 0.115 nan 8.280 nan 0.000 0.510 153 L N 0.756 122.108 121.223 0.214 0.000 2.514 153 L HA 0.089 4.429 4.340 -0.000 0.000 0.280 153 L C 1.367 178.350 176.870 0.189 0.000 1.223 153 L CA 1.030 55.970 54.840 0.167 0.000 0.864 153 L CB 0.231 42.371 42.059 0.135 0.000 1.118 153 L HN 1.066 nan 8.230 nan 0.000 0.494 154 G N 1.659 110.587 108.800 0.214 0.000 2.157 154 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.248 154 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.248 154 G C 0.843 175.845 174.900 0.171 0.000 0.979 154 G CA 0.498 45.730 45.100 0.221 0.000 0.650 154 G HN 0.689 nan 8.290 nan 0.000 0.529 155 K N 0.656 121.152 120.400 0.161 0.000 2.020 155 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 155 K C 2.005 178.664 176.600 0.098 0.000 1.038 155 K CA 1.793 58.149 56.287 0.116 0.000 0.947 155 K CB -0.283 32.274 32.500 0.094 0.000 0.744 155 K HN 0.265 nan 8.250 nan 0.000 0.442 156 N N -0.867 117.906 118.700 0.120 0.000 2.368 156 N HA -0.042 4.697 4.740 -0.000 0.000 0.178 156 N C -0.545 175.068 175.510 0.172 0.000 1.076 156 N CA 0.077 53.195 53.050 0.112 0.000 0.889 156 N CB 0.166 38.706 38.487 0.089 0.000 1.040 156 N HN 0.307 nan 8.380 nan 0.000 0.463 157 W N 2.789 124.111 121.300 0.037 0.000 2.342 157 W HA 0.214 4.873 4.660 -0.000 0.000 0.310 157 W C -0.071 176.477 176.519 0.048 0.000 1.128 157 W CA -0.347 57.024 57.345 0.044 0.000 1.322 157 W CB 0.567 30.059 29.460 0.053 0.000 1.251 157 W HN -0.136 nan 8.180 nan 0.000 0.439 158 R N 2.843 123.144 120.500 -0.332 0.000 2.397 158 R HA -0.012 4.328 4.340 -0.000 0.000 0.241 158 R C 1.832 177.940 176.300 -0.320 0.000 0.914 158 R CA 0.254 56.227 56.100 -0.213 0.000 1.071 158 R CB 0.281 30.492 30.300 -0.148 0.000 1.116 158 R HN 0.642 nan 8.270 nan 0.000 0.524 159 Q N 0.103 119.482 119.800 -0.701 0.000 2.432 159 Q HA 0.203 4.542 4.340 -0.000 0.000 0.205 159 Q C 0.478 176.383 176.000 -0.160 0.000 0.945 159 Q CA 0.713 56.200 55.803 -0.527 0.000 0.924 159 Q CB 0.608 28.834 28.738 -0.853 0.000 1.016 159 Q HN 0.185 nan 8.270 nan 0.000 0.503 160 G N 0.368 109.184 108.800 0.027 0.000 2.515 160 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 160 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 160 G C -0.952 174.225 174.900 0.460 0.000 1.274 160 G CA -0.633 44.598 45.100 0.218 0.000 0.874 160 G HN 0.042 nan 8.290 nan 0.000 0.631 161 V N 2.457 122.611 119.914 0.401 0.000 2.470 161 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 161 V C -1.531 174.753 176.094 0.318 0.000 1.040 161 V CA -0.654 61.867 62.300 0.369 0.000 1.008 161 V CB 1.207 33.253 31.823 0.372 0.000 0.990 161 V HN 0.611 nan 8.190 nan 0.000 0.477 162 P HA 0.399 nan 4.420 nan 0.000 0.276 162 P C -0.672 176.765 177.300 0.227 0.000 1.230 162 P CA 0.008 63.256 63.100 0.246 0.000 0.776 162 P CB 0.563 32.401 31.700 0.229 0.000 0.888 163 I N 1.407 122.100 120.570 0.205 0.000 2.512 163 I HA 0.294 4.463 4.170 -0.000 0.000 0.287 163 I C 0.208 176.429 176.117 0.173 0.000 1.069 163 I CA -0.795 60.618 61.300 0.189 0.000 1.056 163 I CB 2.219 40.329 38.000 0.183 0.000 1.229 163 I HN 0.259 nan 8.210 nan 0.000 0.429 164 E N 7.298 127.598 120.200 0.165 0.000 2.259 164 E HA 0.618 4.968 4.350 -0.000 0.000 0.281 164 E C -1.098 175.567 176.600 0.108 0.000 1.027 164 E CA -0.519 55.970 56.400 0.147 0.000 0.838 164 E CB 1.254 31.044 29.700 0.151 0.000 1.066 164 E HN 0.568 nan 8.360 nan 0.000 0.401 165 I N 0.593 121.230 120.570 0.112 0.000 2.828 165 I HA 0.457 4.627 4.170 -0.000 0.000 0.302 165 I C -0.713 175.409 176.117 0.007 0.000 1.101 165 I CA -1.449 59.897 61.300 0.075 0.000 1.031 165 I CB 1.781 39.859 38.000 0.130 0.000 1.231 165 I HN 0.139 nan 8.210 nan 0.000 0.427 166 V N 4.867 124.758 119.914 -0.039 0.000 2.599 166 V HA 0.076 4.195 4.120 -0.000 0.000 0.300 166 V C -1.371 174.611 176.094 -0.188 0.000 1.034 166 V CA -0.460 61.773 62.300 -0.111 0.000 1.115 166 V CB 0.570 32.341 31.823 -0.088 0.000 0.934 166 V HN 0.769 nan 8.190 nan 0.000 0.485 167 P HA -0.140 nan 4.420 nan 0.000 0.216 167 P C 1.738 178.876 177.300 -0.270 0.000 1.150 167 P CA 1.596 64.198 63.100 -0.829 0.000 0.837 167 P CB 0.074 31.064 31.700 -1.184 0.000 0.786 168 S N -1.080 114.534 115.700 -0.144 0.000 2.507 168 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 168 S C 1.724 176.297 174.600 -0.045 0.000 0.988 168 S CA 1.132 59.309 58.200 -0.040 0.000 0.944 168 S CB -1.307 61.858 63.200 -0.059 0.000 0.762 168 S HN 0.234 nan 8.310 nan 0.000 0.526 169 S N 0.601 116.289 115.700 -0.019 0.000 2.577 169 S HA 0.125 4.595 4.470 -0.000 0.000 0.219 169 S C 1.434 176.042 174.600 0.013 0.000 0.962 169 S CA -0.301 57.883 58.200 -0.027 0.000 0.921 169 S CB -0.950 62.244 63.200 -0.011 0.000 0.789 169 S HN 0.765 nan 8.310 nan 0.000 0.497 170 Y N 0.712 121.056 120.300 0.073 0.000 2.293 170 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 170 Y C 1.796 177.744 175.900 0.080 0.000 1.137 170 Y CA 0.744 58.919 58.100 0.126 0.000 1.202 170 Y CB -0.903 37.711 38.460 0.256 0.000 0.990 170 Y HN 0.133 nan 8.280 nan 0.000 0.537 171 V N 1.183 120.792 119.914 -0.507 0.000 2.307 171 V HA -0.247 3.872 4.120 -0.000 0.000 0.245 171 V C 2.706 178.732 176.094 -0.114 0.000 1.045 171 V CA 2.163 64.290 62.300 -0.288 0.000 1.024 171 V CB -0.808 30.789 31.823 -0.377 0.000 0.651 171 V HN 0.362 nan 8.190 nan 0.000 0.449 172 R N 0.792 121.224 120.500 -0.114 0.000 2.083 172 R HA -0.138 4.201 4.340 -0.000 0.000 0.237 172 R C 2.006 178.296 176.300 -0.017 0.000 1.137 172 R CA 2.175 58.240 56.100 -0.057 0.000 0.951 172 R CB -1.200 29.066 30.300 -0.057 0.000 0.851 172 R HN 0.324 nan 8.270 nan 0.000 0.434 173 V N 1.202 121.123 119.914 0.012 0.000 2.358 173 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 173 V C 2.452 178.576 176.094 0.051 0.000 1.047 173 V CA 2.172 64.498 62.300 0.043 0.000 1.035 173 V CB -0.615 31.256 31.823 0.079 0.000 0.658 173 V HN 0.463 nan 8.190 nan 0.000 0.452 174 K N 0.392 120.829 120.400 0.062 0.000 2.032 174 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 174 K C 2.037 178.647 176.600 0.017 0.000 1.048 174 K CA 2.016 58.334 56.287 0.052 0.000 0.927 174 K CB -0.228 32.320 32.500 0.080 0.000 0.712 174 K HN 0.422 nan 8.250 nan 0.000 0.441 175 N N 1.424 120.126 118.700 0.004 0.000 2.069 175 N HA -0.163 4.576 4.740 -0.000 0.000 0.191 175 N C 1.309 176.810 175.510 -0.015 0.000 1.031 175 N CA 1.657 54.702 53.050 -0.010 0.000 0.852 175 N CB -0.505 37.970 38.487 -0.019 0.000 1.018 175 N HN 0.314 nan 8.380 nan 0.000 0.423 176 D N 0.591 120.986 120.400 -0.009 0.000 2.117 176 D HA -0.028 4.612 4.640 -0.000 0.000 0.198 176 D C 2.208 178.501 176.300 -0.011 0.000 0.982 176 D CA 0.370 54.361 54.000 -0.015 0.000 0.828 176 D CB -0.295 40.502 40.800 -0.006 0.000 0.967 176 D HN 0.217 nan 8.370 nan 0.000 0.464 177 L N 0.115 121.351 121.223 0.022 0.000 2.046 177 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 177 L C 2.491 179.355 176.870 -0.011 0.000 1.077 177 L CA 0.731 55.607 54.840 0.059 0.000 0.747 177 L CB -0.303 41.797 42.059 0.068 0.000 0.896 177 L HN 0.048 nan 8.230 nan 0.000 0.432 178 L N -0.762 120.438 121.223 -0.039 0.000 2.044 178 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 178 L C 2.480 179.310 176.870 -0.067 0.000 1.075 178 L CA 1.395 56.208 54.840 -0.045 0.000 0.747 178 L CB -0.350 41.694 42.059 -0.024 0.000 0.903 178 L HN 0.246 nan 8.230 nan 0.000 0.435 179 E N -0.842 119.309 120.200 -0.081 0.000 2.086 179 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 179 E C 2.213 178.665 176.600 -0.247 0.000 0.975 179 E CA 0.642 56.986 56.400 -0.094 0.000 0.813 179 E CB 0.129 29.806 29.700 -0.039 0.000 0.768 179 E HN 0.489 nan 8.360 nan 0.000 0.457 180 Q N 0.036 119.698 119.800 -0.228 0.000 2.259 180 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 180 Q C 2.017 177.779 176.000 -0.397 0.000 0.938 180 Q CA 0.708 56.357 55.803 -0.257 0.000 0.872 180 Q CB 0.466 29.142 28.738 -0.103 0.000 0.971 180 Q HN 0.298 nan 8.270 nan 0.000 0.494 181 L N -0.207 120.859 121.223 -0.261 0.000 2.693 181 L HA 0.179 4.519 4.340 -0.000 0.000 0.235 181 L C -0.288 176.647 176.870 0.109 0.000 1.127 181 L CA -0.094 54.730 54.840 -0.027 0.000 0.914 181 L CB 0.046 42.221 42.059 0.193 0.000 1.193 181 L HN 0.286 nan 8.230 nan 0.000 0.502 182 H N -0.805 118.352 119.070 0.144 0.000 2.839 182 H HA -0.110 4.446 4.556 -0.001 0.000 0.298 182 H C 0.760 176.121 175.328 0.055 0.000 1.224 182 H CA 0.469 56.572 56.048 0.090 0.000 1.144 182 H CB -1.650 28.165 29.762 0.088 0.000 1.372 182 H HN 0.430 nan 8.280 nan 0.000 0.408 183 A N 0.521 123.326 122.820 -0.025 0.000 2.520 183 A HA 0.126 4.446 4.320 -0.000 0.000 0.235 183 A C 1.438 178.891 177.584 -0.218 0.000 1.065 183 A CA 0.497 52.262 52.037 -0.453 0.000 0.764 183 A CB 0.411 18.990 19.000 -0.702 0.000 1.002 183 A HN 0.529 nan 8.150 nan 0.000 0.502 184 E N 0.108 120.169 120.200 -0.231 0.000 2.230 184 E HA 0.027 4.376 4.350 -0.000 0.000 0.192 184 E C 0.386 176.921 176.600 -0.110 0.000 0.987 184 E CA 0.822 57.157 56.400 -0.108 0.000 0.841 184 E CB 0.195 29.859 29.700 -0.060 0.000 0.783 184 E HN 0.569 nan 8.360 nan 0.000 0.481 185 K N 0.194 120.497 120.400 -0.162 0.000 2.569 185 K HA 0.315 4.635 4.320 -0.000 0.000 0.259 185 K C -2.050 174.473 176.600 -0.130 0.000 0.932 185 K CA -0.391 55.829 56.287 -0.111 0.000 0.833 185 K CB 2.132 34.584 32.500 -0.080 0.000 1.340 185 K HN -0.184 nan 8.250 nan 0.000 0.429 186 V N 3.476 123.342 119.914 -0.080 0.000 2.524 186 V HA 0.439 4.559 4.120 -0.000 0.000 0.297 186 V C -1.255 174.832 176.094 -0.012 0.000 1.035 186 V CA -0.813 61.457 62.300 -0.050 0.000 0.867 186 V CB 1.844 33.641 31.823 -0.043 0.000 1.004 186 V HN 0.783 nan 8.190 nan 0.000 0.426 187 D N 3.707 124.108 120.400 0.001 0.000 2.738 187 D HA 0.526 5.166 4.640 -0.000 0.000 0.237 187 D C -0.805 175.502 176.300 0.012 0.000 1.123 187 D CA -0.448 53.553 54.000 0.002 0.000 0.856 187 D CB 3.209 43.998 40.800 -0.018 0.000 1.552 187 D HN 0.283 nan 8.370 nan 0.000 0.480 188 I N 1.662 122.225 120.570 -0.010 0.000 2.396 188 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 188 I C 1.131 177.189 176.117 -0.098 0.000 1.056 188 I CA -0.038 61.229 61.300 -0.056 0.000 1.365 188 I CB 0.345 38.252 38.000 -0.155 0.000 1.407 188 I HN 0.059 nan 8.210 nan 0.000 0.509 189 R N 5.791 126.250 120.500 -0.067 0.000 2.489 189 R HA 0.100 4.439 4.340 -0.000 0.000 0.287 189 R C -0.468 175.754 176.300 -0.130 0.000 1.053 189 R CA -0.341 55.722 56.100 -0.061 0.000 1.036 189 R CB 0.454 30.754 30.300 0.001 0.000 0.966 189 R HN 0.516 nan 8.270 nan 0.000 0.432 190 Q N 2.023 121.757 119.800 -0.109 0.000 2.205 190 Q HA 0.203 4.543 4.340 -0.000 0.000 0.249 190 Q C 0.779 176.730 176.000 -0.081 0.000 0.948 190 Q CA -0.201 55.527 55.803 -0.126 0.000 0.895 190 Q CB 1.735 30.409 28.738 -0.107 0.000 1.249 190 Q HN 0.923 nan 8.270 nan 0.000 0.458 191 G N -0.262 108.490 108.800 -0.080 0.000 2.985 191 G HA2 0.320 4.279 3.960 -0.000 0.000 0.209 191 G HA3 0.320 4.279 3.960 -0.000 0.000 0.209 191 G C 0.767 175.650 174.900 -0.029 0.000 1.165 191 G CA 0.519 45.592 45.100 -0.046 0.000 0.776 191 G HN 0.894 nan 8.290 nan 0.000 0.541 192 G N 0.304 109.084 108.800 -0.033 0.000 2.539 192 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 192 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 192 G C 1.548 176.436 174.900 -0.020 0.000 1.233 192 G CA 1.019 46.106 45.100 -0.022 0.000 0.936 192 G HN 1.176 nan 8.290 nan 0.000 0.571 193 S N -0.126 115.567 115.700 -0.013 0.000 2.428 193 S HA 0.255 4.725 4.470 -0.000 0.000 0.230 193 S C 2.626 177.220 174.600 -0.010 0.000 1.014 193 S CA 1.874 60.068 58.200 -0.011 0.000 0.957 193 S CB -0.400 62.796 63.200 -0.007 0.000 0.784 193 S HN 2.086 nan 8.310 nan 0.000 0.499 194 A N 1.389 124.204 122.820 -0.008 0.000 1.969 194 A HA 0.149 4.468 4.320 -0.000 0.000 0.218 194 A C 1.093 178.670 177.584 -0.012 0.000 1.169 194 A CA 1.021 53.053 52.037 -0.007 0.000 0.635 194 A CB -0.196 18.803 19.000 -0.002 0.000 0.810 194 A HN 0.538 nan 8.150 nan 0.000 0.445 195 K N -0.883 119.506 120.400 -0.018 0.000 2.588 195 K HA 0.519 4.839 4.320 -0.000 0.000 0.250 195 K C -1.147 175.431 176.600 -0.037 0.000 0.972 195 K CA -0.294 55.979 56.287 -0.024 0.000 0.821 195 K CB 1.547 34.033 32.500 -0.023 0.000 1.249 195 K HN 0.196 nan 8.250 nan 0.000 0.442 196 A N 2.791 125.590 122.820 -0.035 0.000 2.440 196 A HA 0.617 4.937 4.320 -0.000 0.000 0.251 196 A C 0.742 178.286 177.584 -0.067 0.000 1.089 196 A CA 1.115 53.125 52.037 -0.045 0.000 0.779 196 A CB -0.193 18.788 19.000 -0.033 0.000 1.022 196 A HN 1.194 nan 8.150 nan 0.000 0.492 197 G N 2.261 111.005 108.800 -0.093 0.000 2.632 197 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.224 197 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.224 197 G C -2.841 171.926 174.900 -0.221 0.000 1.341 197 G CA -0.324 44.686 45.100 -0.152 0.000 0.880 197 G HN 0.924 nan 8.290 nan 0.000 0.566 198 P HA 0.398 nan 4.420 nan 0.000 0.271 198 P C 0.532 177.621 177.300 -0.352 0.000 1.216 198 P CA -0.090 62.675 63.100 -0.559 0.000 0.776 198 P CB 1.006 31.908 31.700 -1.330 0.000 0.881 199 V N 4.065 123.844 119.914 -0.224 0.000 2.617 199 V HA -0.062 4.058 4.120 -0.000 0.000 0.304 199 V C 0.801 176.901 176.094 0.010 0.000 1.040 199 V CA 0.559 62.817 62.300 -0.070 0.000 1.149 199 V CB 0.506 32.323 31.823 -0.011 0.000 0.914 199 V HN 0.267 nan 8.190 nan 0.000 0.487 200 V N 5.129 125.099 119.914 0.094 0.000 2.459 200 V HA 0.425 4.544 4.120 -0.000 0.000 0.295 200 V C 0.536 176.719 176.094 0.149 0.000 1.029 200 V CA -0.427 61.991 62.300 0.196 0.000 0.874 200 V CB 1.914 33.850 31.823 0.188 0.000 0.985 200 V HN 1.064 nan 8.190 nan 0.000 0.438 201 T N 0.060 114.712 114.554 0.164 0.000 2.770 201 T HA 0.155 4.505 4.350 -0.000 0.000 0.281 201 T C 0.777 175.569 174.700 0.153 0.000 0.981 201 T CA -0.442 61.749 62.100 0.152 0.000 0.955 201 T CB 0.641 69.603 68.868 0.155 0.000 1.060 201 T HN 0.565 nan 8.240 nan 0.000 0.531 202 D N 0.507 121.020 120.400 0.188 0.000 2.263 202 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 202 D C 1.111 177.512 176.300 0.169 0.000 0.971 202 D CA 0.902 55.045 54.000 0.238 0.000 0.867 202 D CB -0.189 40.779 40.800 0.280 0.000 0.929 202 D HN 0.550 nan 8.370 nan 0.000 0.492 203 N N 1.133 119.904 118.700 0.119 0.000 2.295 203 N HA -0.004 4.736 4.740 -0.000 0.000 0.221 203 N C -0.250 175.269 175.510 0.015 0.000 1.129 203 N CA -0.072 53.004 53.050 0.043 0.000 0.836 203 N CB 0.362 38.830 38.487 -0.033 0.000 1.040 203 N HN 0.058 nan 8.380 nan 0.000 0.494 204 N N 0.760 119.492 118.700 0.053 0.000 2.776 204 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 204 N C -0.846 174.668 175.510 0.005 0.000 1.112 204 N CA 0.746 53.817 53.050 0.035 0.000 0.733 204 N CB -1.329 37.162 38.487 0.006 0.000 1.097 204 N HN 0.411 nan 8.380 nan 0.000 0.558 205 N N -0.213 118.513 118.700 0.044 0.000 2.471 205 N HA 0.505 5.244 4.740 -0.000 0.000 0.288 205 N C 0.120 175.769 175.510 0.231 0.000 1.220 205 N CA -0.255 52.812 53.050 0.029 0.000 0.893 205 N CB 0.512 39.008 38.487 0.014 0.000 1.256 205 N HN -0.146 nan 8.380 nan 0.000 0.534 206 F N 0.357 120.327 119.950 0.033 0.000 2.380 206 F HA 0.485 5.012 4.527 -0.000 0.000 0.319 206 F C 0.701 176.533 175.800 0.053 0.000 1.113 206 F CA -0.735 57.283 58.000 0.031 0.000 1.056 206 F CB 0.443 39.454 39.000 0.017 0.000 1.289 206 F HN 0.059 nan 8.300 nan 0.000 0.515 207 I N 2.941 123.653 120.570 0.237 0.000 2.436 207 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 207 I C -0.307 175.892 176.117 0.136 0.000 1.010 207 I CA -0.452 60.950 61.300 0.169 0.000 1.098 207 I CB 1.591 39.673 38.000 0.136 0.000 1.266 207 I HN 0.332 nan 8.210 nan 0.000 0.434 208 I N 5.149 125.810 120.570 0.153 0.000 2.392 208 I HA 0.239 4.409 4.170 -0.000 0.000 0.295 208 I C -0.268 175.930 176.117 0.136 0.000 0.985 208 I CA -0.542 60.834 61.300 0.128 0.000 1.221 208 I CB 1.582 39.666 38.000 0.141 0.000 1.366 208 I HN 0.389 nan 8.210 nan 0.000 0.467 209 D N 6.732 127.196 120.400 0.107 0.000 2.329 209 D HA 0.427 5.066 4.640 -0.000 0.000 0.232 209 D C -0.465 175.884 176.300 0.083 0.000 1.088 209 D CA -0.123 53.953 54.000 0.127 0.000 0.835 209 D CB 2.022 42.886 40.800 0.107 0.000 1.078 209 D HN 0.498 nan 8.370 nan 0.000 0.495 210 A N 2.506 125.395 122.820 0.114 0.000 2.267 210 A HA 0.251 4.571 4.320 -0.000 0.000 0.315 210 A C -0.287 177.262 177.584 -0.058 0.000 1.297 210 A CA -0.787 51.237 52.037 -0.021 0.000 0.865 210 A CB 0.893 19.895 19.000 0.005 0.000 1.165 210 A HN 0.307 nan 8.150 nan 0.000 0.513 211 D N 2.028 122.338 120.400 -0.149 0.000 2.339 211 D HA 0.306 4.945 4.640 -0.000 0.000 0.256 211 D C -0.381 175.771 176.300 -0.246 0.000 1.214 211 D CA 0.175 54.122 54.000 -0.088 0.000 0.877 211 D CB 0.041 40.801 40.800 -0.067 0.000 1.111 211 D HN 0.375 nan 8.370 nan 0.000 0.478 212 F N 2.441 122.435 119.950 0.072 0.000 2.647 212 F HA 0.326 4.853 4.527 -0.000 0.000 0.300 212 F C 1.730 177.559 175.800 0.049 0.000 1.106 212 F CA 0.225 58.263 58.000 0.062 0.000 1.313 212 F CB 0.334 39.374 39.000 0.067 0.000 1.007 212 F HN 0.635 nan 8.300 nan 0.000 0.536 213 G N 0.874 109.769 108.800 0.159 0.000 2.569 213 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.259 213 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.259 213 G C -0.184 174.793 174.900 0.129 0.000 1.263 213 G CA -0.598 44.570 45.100 0.114 0.000 0.928 213 G HN 0.292 nan 8.290 nan 0.000 0.572 214 E N -0.013 120.240 120.200 0.088 0.000 2.316 214 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 214 E C 0.063 176.648 176.600 -0.026 0.000 1.029 214 E CA -0.090 56.351 56.400 0.068 0.000 0.871 214 E CB 0.822 30.572 29.700 0.084 0.000 1.022 214 E HN 0.390 nan 8.360 nan 0.000 0.418 215 I N 3.039 123.592 120.570 -0.028 0.000 2.307 215 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 215 I C 1.381 177.358 176.117 -0.234 0.000 1.021 215 I CA -0.041 61.217 61.300 -0.070 0.000 1.224 215 I CB 1.166 39.176 38.000 0.017 0.000 1.376 215 I HN 0.527 nan 8.210 nan 0.000 0.470 216 S N 2.670 118.182 115.700 -0.313 0.000 2.446 216 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 216 S C 0.731 175.287 174.600 -0.073 0.000 1.016 216 S CA 0.416 58.412 58.200 -0.340 0.000 0.943 216 S CB 0.096 63.131 63.200 -0.274 0.000 0.786 216 S HN 0.650 nan 8.310 nan 0.000 0.508 217 D N 1.921 122.290 120.400 -0.051 0.000 2.443 217 D HA 0.366 5.006 4.640 -0.000 0.000 0.281 217 D C -2.036 174.255 176.300 -0.015 0.000 1.210 217 D CA -2.247 51.747 54.000 -0.011 0.000 0.875 217 D CB 1.574 42.368 40.800 -0.010 0.000 1.125 217 D HN 0.074 nan 8.370 nan 0.000 0.503 218 P HA -0.145 nan 4.420 nan 0.000 0.218 218 P C 1.550 178.869 177.300 0.032 0.000 1.149 218 P CA 0.573 63.681 63.100 0.013 0.000 0.817 218 P CB 0.605 32.331 31.700 0.043 0.000 0.785 219 R N 0.790 121.309 120.500 0.032 0.000 2.083 219 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 219 R C 2.488 178.818 176.300 0.051 0.000 1.137 219 R CA 2.048 58.175 56.100 0.045 0.000 0.951 219 R CB -0.466 29.849 30.300 0.025 0.000 0.851 219 R HN 0.037 nan 8.270 nan 0.000 0.434 220 K N -0.046 120.363 120.400 0.014 0.000 2.025 220 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 220 K C 2.063 178.639 176.600 -0.040 0.000 1.049 220 K CA 1.349 57.632 56.287 -0.007 0.000 0.933 220 K CB -0.214 32.278 32.500 -0.014 0.000 0.714 220 K HN 0.148 nan 8.250 nan 0.000 0.438 221 L N 1.289 122.469 121.223 -0.071 0.000 2.012 221 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 221 L C 2.353 179.145 176.870 -0.129 0.000 1.073 221 L CA 2.454 57.193 54.840 -0.169 0.000 0.748 221 L CB -0.982 40.918 42.059 -0.265 0.000 0.891 221 L HN 0.415 nan 8.230 nan 0.000 0.431 222 H N -0.428 118.580 119.070 -0.103 0.000 2.319 222 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 222 H C 2.348 177.644 175.328 -0.054 0.000 1.092 222 H CA 2.307 58.316 56.048 -0.065 0.000 1.302 222 H CB -0.056 29.682 29.762 -0.040 0.000 1.373 222 H HN 0.312 nan 8.280 nan 0.000 0.497 223 R N 0.174 120.563 120.500 -0.185 0.000 2.081 223 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 223 R C 2.443 178.625 176.300 -0.198 0.000 1.131 223 R CA 1.676 57.648 56.100 -0.213 0.000 0.960 223 R CB -0.158 30.113 30.300 -0.048 0.000 0.856 223 R HN 0.586 nan 8.270 nan 0.000 0.436 224 E N 0.598 120.711 120.200 -0.144 0.000 2.077 224 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 224 E C 2.022 178.554 176.600 -0.113 0.000 0.989 224 E CA 1.154 57.489 56.400 -0.108 0.000 0.800 224 E CB -0.093 29.555 29.700 -0.088 0.000 0.746 224 E HN 0.334 nan 8.360 nan 0.000 0.452 225 I N 0.906 121.389 120.570 -0.145 0.000 2.252 225 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 225 I C 2.424 178.471 176.117 -0.116 0.000 1.102 225 I CA 0.889 62.137 61.300 -0.088 0.000 1.385 225 I CB -0.124 37.840 38.000 -0.059 0.000 1.064 225 I HN -0.027 nan 8.210 nan 0.000 0.414 226 K N 1.567 121.819 120.400 -0.247 0.000 2.147 226 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 226 K C 1.822 178.347 176.600 -0.126 0.000 1.049 226 K CA 1.436 57.585 56.287 -0.231 0.000 0.936 226 K CB -0.316 31.912 32.500 -0.453 0.000 0.722 226 K HN 0.268 nan 8.250 nan 0.000 0.446 227 L N 0.581 121.735 121.223 -0.115 0.000 2.478 227 L HA 0.075 4.414 4.340 -0.000 0.000 0.223 227 L C 0.362 177.203 176.870 -0.047 0.000 1.140 227 L CA -0.155 54.644 54.840 -0.070 0.000 0.842 227 L CB -0.246 41.777 42.059 -0.061 0.000 0.953 227 L HN 0.075 nan 8.230 nan 0.000 0.452 228 L N 0.303 121.501 121.223 -0.043 0.000 2.456 228 L HA 0.064 4.403 4.340 -0.000 0.000 0.272 228 L C 0.141 176.999 176.870 -0.020 0.000 1.189 228 L CA -0.439 54.387 54.840 -0.023 0.000 0.846 228 L CB 0.800 42.855 42.059 -0.007 0.000 1.111 228 L HN -0.220 nan 8.230 nan 0.000 0.475 229 V N 3.160 123.062 119.914 -0.019 0.000 2.450 229 V HA 0.226 4.345 4.120 -0.000 0.000 0.281 229 V C 1.106 177.191 176.094 -0.015 0.000 1.019 229 V CA 1.362 63.650 62.300 -0.021 0.000 1.062 229 V CB 0.071 31.880 31.823 -0.023 0.000 0.979 229 V HN 1.158 nan 8.190 nan 0.000 0.477 230 G N 3.963 112.753 108.800 -0.017 0.000 2.278 230 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.210 230 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.210 230 G C 0.089 174.991 174.900 0.003 0.000 1.000 230 G CA -0.134 44.961 45.100 -0.009 0.000 0.635 230 G HN 0.689 nan 8.290 nan 0.000 0.495 231 V N 2.230 122.147 119.914 0.006 0.000 2.455 231 V HA 0.366 4.485 4.120 -0.000 0.000 0.273 231 V C 1.719 177.814 176.094 0.001 0.000 1.045 231 V CA 0.364 62.674 62.300 0.018 0.000 0.976 231 V CB 1.423 33.256 31.823 0.016 0.000 0.993 231 V HN 0.189 nan 8.190 nan 0.000 0.475 232 V N 3.504 123.422 119.914 0.007 0.000 2.374 232 V HA 0.138 4.258 4.120 -0.000 0.000 0.241 232 V C 0.623 176.744 176.094 0.044 0.000 1.034 232 V CA 1.174 63.460 62.300 -0.024 0.000 1.037 232 V CB 0.129 31.904 31.823 -0.081 0.000 0.682 232 V HN 0.924 nan 8.190 nan 0.000 0.463 233 E N -0.738 119.526 120.200 0.108 0.000 2.407 233 E HA 0.422 4.771 4.350 -0.000 0.000 0.279 233 E C -0.651 176.051 176.600 0.170 0.000 1.012 233 E CA -0.251 56.254 56.400 0.176 0.000 0.800 233 E CB 1.807 31.710 29.700 0.338 0.000 1.276 233 E HN 0.296 nan 8.360 nan 0.000 0.452 234 T N -0.864 113.803 114.554 0.189 0.000 2.945 234 T HA 0.610 4.960 4.350 -0.000 0.000 0.286 234 T C 0.942 175.781 174.700 0.231 0.000 1.025 234 T CA -0.263 61.965 62.100 0.215 0.000 1.039 234 T CB 1.554 70.583 68.868 0.269 0.000 1.068 234 T HN 0.554 nan 8.240 nan 0.000 0.497 235 G N 1.170 110.130 108.800 0.268 0.000 3.061 235 G HA2 0.246 4.206 3.960 -0.000 0.000 0.208 235 G HA3 0.246 4.206 3.960 -0.000 0.000 0.208 235 G C 0.265 175.394 174.900 0.382 0.000 1.175 235 G CA -0.247 45.059 45.100 0.343 0.000 0.812 235 G HN 0.694 nan 8.290 nan 0.000 0.523 236 L N 1.096 122.501 121.223 0.303 0.000 2.255 236 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 236 L C -0.803 176.172 176.870 0.176 0.000 1.046 236 L CA -0.852 54.131 54.840 0.239 0.000 0.816 236 L CB 0.974 43.133 42.059 0.166 0.000 1.197 236 L HN -0.084 nan 8.230 nan 0.000 0.427 237 F N 4.678 124.585 119.950 -0.072 0.000 2.361 237 F HA 0.450 4.977 4.527 -0.000 0.000 0.364 237 F C 0.176 175.926 175.800 -0.083 0.000 1.120 237 F CA -0.739 57.204 58.000 -0.095 0.000 1.102 237 F CB 1.031 40.026 39.000 -0.008 0.000 1.183 237 F HN 0.162 nan 8.300 nan 0.000 0.476 238 I N 3.695 124.241 120.570 -0.040 0.000 2.406 238 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 238 I C -0.229 175.865 176.117 -0.038 0.000 0.999 238 I CA -0.876 60.396 61.300 -0.047 0.000 1.124 238 I CB 1.409 39.332 38.000 -0.128 0.000 1.289 238 I HN 0.490 nan 8.210 nan 0.000 0.441 239 D N 3.963 124.357 120.400 -0.010 0.000 2.689 239 D HA -0.251 4.389 4.640 -0.000 0.000 0.237 239 D C 0.689 176.990 176.300 0.002 0.000 1.148 239 D CA 1.102 55.091 54.000 -0.019 0.000 0.656 239 D CB -0.863 39.917 40.800 -0.034 0.000 1.050 239 D HN 0.871 nan 8.370 nan 0.000 0.426 240 N N -1.282 117.457 118.700 0.066 0.000 2.782 240 N HA 0.162 4.902 4.740 -0.000 0.000 0.244 240 N C 0.468 176.133 175.510 0.259 0.000 1.029 240 N CA 0.264 53.400 53.050 0.143 0.000 0.999 240 N CB 0.382 38.981 38.487 0.187 0.000 1.634 240 N HN 0.134 nan 8.380 nan 0.000 0.478 241 A N 0.923 123.895 122.820 0.253 0.000 2.492 241 A HA 0.222 4.542 4.320 -0.000 0.000 0.254 241 A C 1.002 178.550 177.584 -0.061 0.000 1.091 241 A CA 0.065 52.102 52.037 -0.000 0.000 0.768 241 A CB 0.367 19.248 19.000 -0.197 0.000 1.028 241 A HN 0.547 nan 8.150 nan 0.000 0.498 242 S N 1.873 117.518 115.700 -0.093 0.000 2.470 242 S HA 0.184 4.653 4.470 -0.000 0.000 0.222 242 S C 0.566 175.106 174.600 -0.101 0.000 1.024 242 S CA 0.419 58.572 58.200 -0.079 0.000 0.931 242 S CB -0.012 63.162 63.200 -0.043 0.000 0.791 242 S HN 0.720 nan 8.310 nan 0.000 0.513 243 K N 0.019 120.332 120.400 -0.146 0.000 2.556 243 K HA 0.741 5.061 4.320 -0.000 0.000 0.274 243 K C -1.847 174.609 176.600 -0.240 0.000 0.966 243 K CA -0.690 55.497 56.287 -0.166 0.000 0.865 243 K CB 2.294 34.738 32.500 -0.094 0.000 1.444 243 K HN 0.131 nan 8.250 nan 0.000 0.433 244 A N 1.599 124.215 122.820 -0.341 0.000 2.398 244 A HA 0.653 4.973 4.320 -0.000 0.000 0.301 244 A C -1.873 175.272 177.584 -0.731 0.000 1.041 244 A CA -0.598 51.135 52.037 -0.506 0.000 0.711 244 A CB 0.588 19.238 19.000 -0.583 0.000 1.240 244 A HN 0.579 nan 8.150 nan 0.000 0.420 245 Y N 0.786 120.705 120.300 -0.636 0.000 2.341 245 Y HA 0.619 5.168 4.550 -0.001 0.000 0.337 245 Y C -0.642 174.897 175.900 -0.602 0.000 1.014 245 Y CA -0.444 57.388 58.100 -0.446 0.000 1.111 245 Y CB 1.464 39.815 38.460 -0.181 0.000 1.194 245 Y HN 0.545 nan 8.280 nan 0.000 0.462 246 F N 1.368 121.363 119.950 0.075 0.000 2.477 246 F HA 0.569 5.095 4.527 -0.000 0.000 0.335 246 F C 0.696 176.525 175.800 0.048 0.000 1.130 246 F CA -1.181 56.843 58.000 0.040 0.000 0.948 246 F CB 1.622 40.621 39.000 -0.002 0.000 1.154 246 F HN 0.605 nan 8.300 nan 0.000 0.439 247 G N 2.847 111.762 108.800 0.192 0.000 2.390 247 G HA2 0.293 4.253 3.960 -0.000 0.000 0.270 247 G HA3 0.293 4.253 3.960 -0.000 0.000 0.270 247 G C -0.509 174.444 174.900 0.088 0.000 1.211 247 G CA -0.616 44.544 45.100 0.100 0.000 0.842 247 G HN 0.544 nan 8.290 nan 0.000 0.519 248 N N 0.475 119.211 118.700 0.060 0.000 2.466 248 N HA 0.166 4.906 4.740 -0.000 0.000 0.294 248 N C 1.686 177.195 175.510 -0.001 0.000 1.129 248 N CA -0.082 52.988 53.050 0.032 0.000 0.931 248 N CB 1.905 40.413 38.487 0.034 0.000 1.193 248 N HN 0.511 nan 8.380 nan 0.000 0.500 249 S N 0.443 116.138 115.700 -0.007 0.000 2.374 249 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 249 S C 0.735 175.319 174.600 -0.027 0.000 1.037 249 S CA 1.236 59.422 58.200 -0.023 0.000 1.024 249 S CB -0.387 62.804 63.200 -0.016 0.000 0.861 249 S HN 0.639 nan 8.310 nan 0.000 0.456 250 D N 1.445 121.834 120.400 -0.018 0.000 2.400 250 D HA 0.165 4.804 4.640 -0.000 0.000 0.242 250 D C 1.530 177.816 176.300 -0.024 0.000 1.077 250 D CA 0.778 54.765 54.000 -0.021 0.000 0.943 250 D CB -1.037 39.753 40.800 -0.018 0.000 0.882 250 D HN 0.687 nan 8.370 nan 0.000 0.529 251 G N 0.719 109.501 108.800 -0.029 0.000 2.304 251 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 251 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 251 G C 0.620 175.513 174.900 -0.012 0.000 1.014 251 G CA 0.567 45.647 45.100 -0.034 0.000 0.619 251 G HN 0.687 nan 8.290 nan 0.000 0.525 252 S N -0.624 115.077 115.700 0.002 0.000 2.584 252 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 252 S C -0.073 174.572 174.600 0.075 0.000 1.346 252 S CA 0.143 58.361 58.200 0.029 0.000 1.018 252 S CB 2.375 65.576 63.200 0.002 0.000 0.899 252 S HN 1.210 nan 8.310 nan 0.000 0.542 253 V N 1.932 121.922 119.914 0.127 0.000 2.569 253 V HA 0.407 4.526 4.120 -0.000 0.000 0.301 253 V C -0.473 175.745 176.094 0.206 0.000 1.044 253 V CA -0.668 61.733 62.300 0.169 0.000 0.874 253 V CB 1.570 33.500 31.823 0.179 0.000 1.002 253 V HN 0.994 nan 8.190 nan 0.000 0.424 254 E N 3.085 123.409 120.200 0.207 0.000 2.214 254 E HA 0.733 5.083 4.350 -0.000 0.000 0.274 254 E C -1.297 175.320 176.600 0.027 0.000 0.977 254 E CA -0.755 55.725 56.400 0.135 0.000 0.827 254 E CB 2.704 32.496 29.700 0.154 0.000 1.130 254 E HN 0.420 nan 8.360 nan 0.000 0.394 255 V N 1.960 121.724 119.914 -0.250 0.000 2.588 255 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 255 V C -0.308 175.576 176.094 -0.349 0.000 1.042 255 V CA -0.800 61.186 62.300 -0.524 0.000 0.877 255 V CB 1.975 33.241 31.823 -0.928 0.000 0.996 255 V HN 0.689 nan 8.190 nan 0.000 0.425 256 T N 4.802 119.254 114.554 -0.170 0.000 2.794 256 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 256 T C -0.374 174.265 174.700 -0.101 0.000 0.987 256 T CA -0.531 61.550 62.100 -0.032 0.000 0.993 256 T CB 1.296 70.246 68.868 0.137 0.000 0.939 256 T HN 0.758 nan 8.240 nan 0.000 0.449 257 E N 1.551 121.738 120.200 -0.020 0.000 2.370 257 E HA 0.411 4.761 4.350 -0.000 0.000 0.259 257 E C -0.467 176.104 176.600 -0.047 0.000 0.947 257 E CA -1.176 55.217 56.400 -0.012 0.000 0.809 257 E CB 1.742 31.498 29.700 0.094 0.000 1.300 257 E HN 0.407 nan 8.360 nan 0.000 0.419 258 K N 0.807 121.141 120.400 -0.108 0.000 2.336 258 K HA 0.039 4.358 4.320 -0.000 0.000 0.262 258 K C -0.298 176.081 176.600 -0.369 0.000 0.992 258 K CA 0.104 56.184 56.287 -0.344 0.000 0.927 258 K CB 0.058 32.243 32.500 -0.525 0.000 0.956 258 K HN 0.566 nan 8.250 nan 0.000 0.495 259 H N 1.928 120.814 119.070 -0.307 0.000 2.862 259 H HA -0.159 4.396 4.556 -0.001 0.000 0.290 259 H C -0.310 174.649 175.328 -0.615 0.000 1.211 259 H CA 0.889 56.648 56.048 -0.481 0.000 1.140 259 H CB -2.096 27.441 29.762 -0.376 0.000 1.341 259 H HN 0.953 nan 8.280 nan 0.000 0.392 260 H N -3.388 115.562 119.070 -0.201 0.000 3.211 260 H HA -0.166 4.390 4.556 -0.001 0.000 0.240 260 H C 0.321 175.676 175.328 0.045 0.000 1.148 260 H CA 1.404 57.393 56.048 -0.098 0.000 1.160 260 H CB -2.012 27.708 29.762 -0.070 0.000 1.232 260 H HN 0.750 nan 8.280 nan 0.000 0.321 261 H N 1.623 120.839 119.070 0.244 0.000 2.690 261 H HA 0.338 4.894 4.556 -0.001 0.000 0.314 261 H C 1.093 176.549 175.328 0.213 0.000 1.069 261 H CA -0.078 56.094 56.048 0.206 0.000 1.436 261 H CB 0.718 30.568 29.762 0.146 0.000 1.462 261 H HN 0.361 nan 8.280 nan 0.000 0.511 262 H N 1.567 120.736 119.070 0.164 0.000 2.806 262 H HA 0.447 5.003 4.556 -0.001 0.000 0.367 262 H C -0.951 174.372 175.328 -0.009 0.000 1.136 262 H CA -1.132 54.910 56.048 -0.009 0.000 1.178 262 H CB 1.578 31.310 29.762 -0.051 0.000 1.718 262 H HN 0.945 nan 8.280 nan 0.000 0.540 263 H N -0.919 118.091 119.070 -0.101 0.000 2.981 263 H HA 0.439 4.995 4.556 -0.000 0.000 0.327 263 H C -0.927 174.270 175.328 -0.219 0.000 1.342 263 H CA -0.885 55.035 56.048 -0.214 0.000 1.123 263 H CB 1.125 30.817 29.762 -0.116 0.000 1.851 263 H HN 0.589 nan 8.280 nan 0.000 0.531 264 H N 0.000 119.171 119.070 0.169 0.000 2.539 264 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 264 H CA 0.000 56.124 56.048 0.126 0.000 1.023 264 H CB 0.000 29.820 29.762 0.097 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496