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 3ktg_1_F DATA FIRST_RESID 3 DATA SEQUENCE IPTVIXXXXX XXXAYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL EHHHHH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.086 176.117 -0.052 0.000 1.063 3 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 3 I CB 0.000 38.002 38.000 0.004 0.000 1.214 4 P HA 0.648 nan 4.420 nan 0.000 0.274 4 P C 0.102 177.370 177.300 -0.052 0.000 1.246 4 P CA 0.532 63.596 63.100 -0.059 0.000 0.795 4 P CB 1.184 32.844 31.700 -0.067 0.000 1.006 5 T N -2.419 112.120 114.554 -0.026 0.000 2.952 5 T HA 0.555 4.906 4.350 0.001 0.000 0.286 5 T C -0.522 174.180 174.700 0.004 0.000 1.024 5 T CA -0.703 61.395 62.100 -0.003 0.000 1.029 5 T CB 1.076 69.945 68.868 0.001 0.000 1.094 5 T HN 0.175 nan 8.240 nan 0.000 0.515 6 V N 1.667 121.605 119.914 0.041 0.000 2.447 6 V HA 0.683 4.803 4.120 0.001 0.000 0.292 6 V C 0.902 177.039 176.094 0.072 0.000 1.021 6 V CA -0.696 61.636 62.300 0.053 0.000 0.850 6 V CB 0.438 32.302 31.823 0.068 0.000 1.005 6 V HN 1.194 nan 8.190 nan 0.000 0.426 17 Y N 1.031 121.324 120.300 -0.011 0.000 2.432 17 Y HA 0.543 5.093 4.550 0.001 0.000 0.322 17 Y C 0.521 176.411 175.900 -0.017 0.000 1.246 17 Y CA -0.625 57.468 58.100 -0.010 0.000 1.268 17 Y CB 0.567 39.022 38.460 -0.008 0.000 1.276 17 Y HN 0.377 nan 8.280 nan 0.000 0.499 18 D N -0.035 120.490 120.400 0.207 0.000 2.294 18 D HA 0.111 4.751 4.640 0.001 0.000 0.250 18 D C 0.896 177.213 176.300 0.028 0.000 1.058 18 D CA -0.336 53.720 54.000 0.094 0.000 0.950 18 D CB 0.976 41.848 40.800 0.120 0.000 1.158 18 D HN 0.421 nan 8.370 nan 0.000 0.453 19 I N 2.372 122.877 120.570 -0.108 0.000 2.264 19 I HA -0.227 3.944 4.170 0.001 0.000 0.248 19 I C 1.027 177.006 176.117 -0.230 0.000 1.111 19 I CA 1.661 62.822 61.300 -0.231 0.000 1.382 19 I CB -0.397 37.358 38.000 -0.408 0.000 1.060 19 I HN 0.526 nan 8.210 nan 0.000 0.418 20 Y N 0.070 120.363 120.300 -0.010 0.000 2.263 20 Y HA -0.066 4.485 4.550 0.001 0.000 0.292 20 Y C 2.759 178.643 175.900 -0.026 0.000 1.130 20 Y CA 1.261 59.351 58.100 -0.017 0.000 1.179 20 Y CB -1.117 37.342 38.460 -0.001 0.000 0.998 20 Y HN 0.105 nan 8.280 nan 0.000 0.532 21 S N -0.071 115.705 115.700 0.126 0.000 2.383 21 S HA -0.190 4.281 4.470 0.001 0.000 0.227 21 S C 2.040 176.549 174.600 -0.153 0.000 1.026 21 S CA 1.327 59.551 58.200 0.039 0.000 0.981 21 S CB -0.241 63.045 63.200 0.142 0.000 0.818 21 S HN 0.279 nan 8.310 nan 0.000 0.472 22 R N 1.419 121.816 120.500 -0.171 0.000 2.096 22 R HA 0.071 4.412 4.340 0.001 0.000 0.235 22 R C 1.800 177.986 176.300 -0.190 0.000 1.127 22 R CA 1.191 57.110 56.100 -0.302 0.000 0.968 22 R CB -0.944 29.265 30.300 -0.153 0.000 0.861 22 R HN 0.283 nan 8.270 nan 0.000 0.440 23 L N 0.141 121.312 121.223 -0.086 0.000 2.156 23 L HA 0.026 4.366 4.340 0.001 0.000 0.208 23 L C 1.967 178.837 176.870 0.001 0.000 1.095 23 L CA 1.038 55.856 54.840 -0.037 0.000 0.770 23 L CB -0.765 41.298 42.059 0.006 0.000 0.914 23 L HN 0.260 nan 8.230 nan 0.000 0.439 24 L N -0.196 121.036 121.223 0.015 0.000 2.191 24 L HA -0.205 4.135 4.340 0.001 0.000 0.212 24 L C 2.433 179.343 176.870 0.066 0.000 1.103 24 L CA 1.676 56.557 54.840 0.069 0.000 0.769 24 L CB -0.704 41.401 42.059 0.078 0.000 0.908 24 L HN 0.254 nan 8.230 nan 0.000 0.438 25 K N -0.841 119.535 120.400 -0.039 0.000 2.209 25 K HA -0.147 4.174 4.320 0.001 0.000 0.204 25 K C 0.470 177.062 176.600 -0.014 0.000 1.048 25 K CA 1.496 57.756 56.287 -0.045 0.000 0.940 25 K CB 0.007 32.383 32.500 -0.206 0.000 0.729 25 K HN 0.359 nan 8.250 nan 0.000 0.451 26 D N 0.564 120.952 120.400 -0.019 0.000 2.388 26 D HA 0.081 4.722 4.640 0.001 0.000 0.221 26 D C -0.498 175.817 176.300 0.024 0.000 1.133 26 D CA 0.040 54.030 54.000 -0.016 0.000 0.831 26 D CB 0.341 41.111 40.800 -0.050 0.000 0.962 26 D HN 0.145 nan 8.370 nan 0.000 0.502 27 R N -0.135 120.400 120.500 0.058 0.000 3.531 27 R HA -0.168 4.172 4.340 0.001 0.000 0.280 27 R C -0.480 175.894 176.300 0.124 0.000 1.130 27 R CA 0.433 56.588 56.100 0.091 0.000 0.757 27 R CB -2.309 28.042 30.300 0.085 0.000 1.218 27 R HN 0.284 nan 8.270 nan 0.000 0.454 28 I N 1.474 122.120 120.570 0.127 0.000 2.389 28 I HA 0.405 4.576 4.170 0.001 0.000 0.288 28 I C 0.434 176.660 176.117 0.182 0.000 0.999 28 I CA -0.707 60.704 61.300 0.186 0.000 1.129 28 I CB 1.506 39.616 38.000 0.183 0.000 1.288 28 I HN 0.028 nan 8.210 nan 0.000 0.444 29 I N 6.525 127.216 120.570 0.202 0.000 2.404 29 I HA 0.403 4.574 4.170 0.001 0.000 0.293 29 I C -0.393 175.835 176.117 0.185 0.000 0.992 29 I CA -0.710 60.686 61.300 0.160 0.000 1.149 29 I CB 1.609 39.686 38.000 0.129 0.000 1.315 29 I HN 0.348 nan 8.210 nan 0.000 0.446 30 M N 7.066 126.735 119.600 0.114 0.000 2.238 30 M HA 0.365 4.846 4.480 0.001 0.000 0.350 30 M C -0.831 175.476 176.300 0.011 0.000 1.138 30 M CA -0.765 54.589 55.300 0.090 0.000 1.040 30 M CB 1.549 34.168 32.600 0.031 0.000 1.639 30 M HN 0.312 nan 8.290 nan 0.000 0.451 31 L N 3.291 124.550 121.223 0.061 0.000 2.408 31 L HA 0.652 4.992 4.340 0.001 0.000 0.257 31 L C 0.100 176.994 176.870 0.039 0.000 1.053 31 L CA 0.241 55.101 54.840 0.033 0.000 0.922 31 L CB 0.833 42.931 42.059 0.065 0.000 1.261 31 L HN 0.826 nan 8.230 nan 0.000 0.458 32 G N 2.064 110.863 108.800 -0.002 0.000 4.757 32 G HA2 0.503 4.463 3.960 0.001 0.000 0.303 32 G HA3 0.503 4.463 3.960 0.001 0.000 0.303 32 G C -0.397 174.509 174.900 0.010 0.000 1.318 32 G CA 0.448 45.560 45.100 0.020 0.000 1.020 32 G HN 0.739 nan 8.290 nan 0.000 0.589 33 S N -1.255 114.452 115.700 0.011 0.000 2.643 33 S HA 0.798 5.268 4.470 0.001 0.000 0.270 33 S C -0.004 174.609 174.600 0.020 0.000 1.166 33 S CA -0.239 57.968 58.200 0.012 0.000 0.815 33 S CB 1.224 64.421 63.200 -0.005 0.000 1.139 33 S HN 1.142 nan 8.310 nan 0.000 0.472 34 A N 0.664 123.497 122.820 0.021 0.000 2.492 34 A HA 0.528 4.848 4.320 0.001 0.000 0.236 34 A C 0.130 177.728 177.584 0.023 0.000 1.078 34 A CA -0.311 51.741 52.037 0.025 0.000 0.773 34 A CB -0.556 18.457 19.000 0.023 0.000 1.023 34 A HN 0.779 nan 8.150 nan 0.000 0.504 35 I N 2.096 122.683 120.570 0.027 0.000 2.297 35 I HA 0.285 4.456 4.170 0.001 0.000 0.291 35 I C -0.671 175.457 176.117 0.018 0.000 1.033 35 I CA -0.355 60.961 61.300 0.026 0.000 1.253 35 I CB 0.645 38.667 38.000 0.037 0.000 1.396 35 I HN 0.832 nan 8.210 nan 0.000 0.476 36 D N 3.019 123.428 120.400 0.015 0.000 2.614 36 D HA 0.252 4.893 4.640 0.001 0.000 0.264 36 D C 0.337 176.644 176.300 0.011 0.000 1.092 36 D CA -0.643 53.363 54.000 0.010 0.000 1.071 36 D CB 0.721 41.525 40.800 0.008 0.000 1.443 36 D HN 0.132 nan 8.370 nan 0.000 0.528 37 D N -0.544 119.861 120.400 0.007 0.000 2.133 37 D HA -0.208 4.432 4.640 0.001 0.000 0.192 37 D C 1.373 177.679 176.300 0.011 0.000 1.001 37 D CA 1.106 55.111 54.000 0.009 0.000 0.844 37 D CB -0.128 40.675 40.800 0.005 0.000 0.944 37 D HN 0.383 nan 8.370 nan 0.000 0.447 38 N N 0.216 118.921 118.700 0.008 0.000 2.013 38 N HA -0.133 4.607 4.740 0.001 0.000 0.195 38 N C 2.047 177.562 175.510 0.007 0.000 1.051 38 N CA 1.186 54.240 53.050 0.007 0.000 0.851 38 N CB -0.256 38.233 38.487 0.004 0.000 1.044 38 N HN 0.022 nan 8.380 nan 0.000 0.422 39 V N 1.978 121.896 119.914 0.006 0.000 2.324 39 V HA -0.276 3.844 4.120 0.001 0.000 0.250 39 V C 2.500 178.604 176.094 0.017 0.000 1.060 39 V CA 2.030 64.333 62.300 0.005 0.000 1.042 39 V CB -1.013 30.814 31.823 0.006 0.000 0.650 39 V HN 0.368 nan 8.190 nan 0.000 0.450 40 A N 0.368 123.202 122.820 0.024 0.000 1.877 40 A HA -0.297 4.024 4.320 0.001 0.000 0.216 40 A C 2.090 179.695 177.584 0.035 0.000 1.186 40 A CA 2.311 54.370 52.037 0.035 0.000 0.620 40 A CB -0.875 18.146 19.000 0.034 0.000 0.822 40 A HN 0.598 nan 8.150 nan 0.000 0.443 41 N N -0.167 118.549 118.700 0.027 0.000 2.149 41 N HA -0.137 4.603 4.740 0.001 0.000 0.188 41 N C 1.904 177.432 175.510 0.030 0.000 1.019 41 N CA 1.842 54.909 53.050 0.028 0.000 0.857 41 N CB -0.274 38.225 38.487 0.020 0.000 0.997 41 N HN 0.381 nan 8.380 nan 0.000 0.426 42 S N -1.009 114.704 115.700 0.022 0.000 2.395 42 S HA 0.050 4.521 4.470 0.001 0.000 0.225 42 S C 1.759 176.379 174.600 0.032 0.000 1.027 42 S CA 0.468 58.679 58.200 0.018 0.000 0.965 42 S CB -0.221 62.979 63.200 0.000 0.000 0.812 42 S HN 0.252 nan 8.310 nan 0.000 0.482 43 I N 1.433 122.026 120.570 0.038 0.000 2.252 43 I HA -0.059 4.112 4.170 0.001 0.000 0.245 43 I C 2.347 178.507 176.117 0.072 0.000 1.102 43 I CA 0.837 62.170 61.300 0.054 0.000 1.385 43 I CB -0.690 37.344 38.000 0.057 0.000 1.064 43 I HN 0.138 nan 8.210 nan 0.000 0.414 44 V N -0.292 119.665 119.914 0.070 0.000 2.295 44 V HA -0.281 3.840 4.120 0.001 0.000 0.246 44 V C 2.527 178.679 176.094 0.095 0.000 1.049 44 V CA 2.097 64.447 62.300 0.084 0.000 1.024 44 V CB -0.843 31.024 31.823 0.074 0.000 0.648 44 V HN 0.385 nan 8.190 nan 0.000 0.447 45 S N -0.633 115.116 115.700 0.082 0.000 2.370 45 S HA -0.299 4.171 4.470 0.001 0.000 0.226 45 S C 1.999 176.678 174.600 0.132 0.000 1.033 45 S CA 1.769 60.024 58.200 0.093 0.000 1.011 45 S CB -0.329 62.906 63.200 0.057 0.000 0.852 45 S HN 0.676 nan 8.310 nan 0.000 0.457 46 Q N 0.437 120.309 119.800 0.119 0.000 2.079 46 Q HA 0.005 4.345 4.340 0.001 0.000 0.200 46 Q C 2.239 178.361 176.000 0.205 0.000 0.974 46 Q CA 1.022 56.928 55.803 0.172 0.000 0.840 46 Q CB -0.352 28.459 28.738 0.122 0.000 0.898 46 Q HN 0.466 nan 8.270 nan 0.000 0.430 47 L N 0.360 121.667 121.223 0.140 0.000 2.046 47 L HA -0.229 4.112 4.340 0.001 0.000 0.208 47 L C 2.333 179.264 176.870 0.100 0.000 1.077 47 L CA 1.018 55.923 54.840 0.109 0.000 0.747 47 L CB -0.455 41.658 42.059 0.091 0.000 0.896 47 L HN 0.263 nan 8.230 nan 0.000 0.432 48 L N -1.249 120.050 121.223 0.126 0.000 1.994 48 L HA -0.268 4.072 4.340 0.001 0.000 0.208 48 L C 2.599 179.537 176.870 0.113 0.000 1.071 48 L CA 1.443 56.350 54.840 0.113 0.000 0.745 48 L CB -0.637 41.504 42.059 0.136 0.000 0.892 48 L HN 0.188 nan 8.230 nan 0.000 0.431 49 F N 0.877 120.848 119.950 0.034 0.000 2.065 49 F HA -0.271 4.256 4.527 0.001 0.000 0.298 49 F C 2.252 178.067 175.800 0.024 0.000 1.112 49 F CA 1.682 59.701 58.000 0.030 0.000 1.212 49 F CB -0.444 38.578 39.000 0.036 0.000 0.975 49 F HN -0.123 nan 8.300 nan 0.000 0.476 50 L N 0.021 121.164 121.223 -0.133 0.000 2.127 50 L HA -0.235 4.106 4.340 0.001 0.000 0.211 50 L C 2.775 179.518 176.870 -0.211 0.000 1.089 50 L CA 1.150 55.845 54.840 -0.242 0.000 0.757 50 L CB -1.265 40.790 42.059 -0.007 0.000 0.899 50 L HN 0.349 nan 8.230 nan 0.000 0.434 51 A N -0.034 122.711 122.820 -0.124 0.000 1.898 51 A HA -0.099 4.222 4.320 0.001 0.000 0.216 51 A C 2.540 180.042 177.584 -0.136 0.000 1.181 51 A CA 1.547 53.518 52.037 -0.110 0.000 0.620 51 A CB -0.592 18.359 19.000 -0.082 0.000 0.819 51 A HN 0.382 nan 8.150 nan 0.000 0.442 52 A N -0.425 122.308 122.820 -0.146 0.000 1.930 52 A HA -0.110 4.210 4.320 0.001 0.000 0.217 52 A C 1.928 179.405 177.584 -0.179 0.000 1.175 52 A CA 1.585 53.544 52.037 -0.128 0.000 0.627 52 A CB -0.396 18.559 19.000 -0.076 0.000 0.815 52 A HN 0.447 nan 8.150 nan 0.000 0.443 53 E N -0.188 119.820 120.200 -0.320 0.000 2.058 53 E HA -0.136 4.215 4.350 0.001 0.000 0.194 53 E C -0.150 176.345 176.600 -0.175 0.000 0.997 53 E CA 1.353 57.566 56.400 -0.311 0.000 0.801 53 E CB -0.051 29.340 29.700 -0.516 0.000 0.746 53 E HN 0.556 nan 8.360 nan 0.000 0.450 54 D N -1.507 118.799 120.400 -0.156 0.000 2.362 54 D HA 0.059 4.700 4.640 0.001 0.000 0.232 54 D C -2.297 173.951 176.300 -0.088 0.000 1.329 54 D CA -1.264 52.677 54.000 -0.098 0.000 0.944 54 D CB 1.105 41.860 40.800 -0.076 0.000 1.471 54 D HN -0.174 nan 8.370 nan 0.000 0.533 55 P HA -0.080 nan 4.420 nan 0.000 0.231 55 P C 0.675 177.934 177.300 -0.069 0.000 1.158 55 P CA 0.691 63.741 63.100 -0.084 0.000 0.763 55 P CB 0.751 32.398 31.700 -0.088 0.000 0.805 56 E N -0.340 119.826 120.200 -0.056 0.000 2.251 56 E HA 0.072 4.422 4.350 0.001 0.000 0.194 56 E C 0.772 177.351 176.600 -0.036 0.000 0.964 56 E CA 0.400 56.773 56.400 -0.045 0.000 0.868 56 E CB -0.019 29.659 29.700 -0.037 0.000 0.828 56 E HN 0.262 nan 8.360 nan 0.000 0.481 57 K N 2.175 122.558 120.400 -0.028 0.000 2.401 57 K HA 0.067 4.388 4.320 0.001 0.000 0.278 57 K C 0.469 177.072 176.600 0.003 0.000 1.018 57 K CA 0.045 56.330 56.287 -0.003 0.000 0.981 57 K CB 0.941 33.444 32.500 0.006 0.000 0.933 57 K HN 0.125 nan 8.250 nan 0.000 0.477 58 E N 2.473 122.686 120.200 0.022 0.000 2.409 58 E HA 0.151 4.502 4.350 0.001 0.000 0.257 58 E C -0.565 176.088 176.600 0.088 0.000 1.150 58 E CA -0.198 56.218 56.400 0.027 0.000 0.942 58 E CB 0.612 30.305 29.700 -0.013 0.000 0.979 58 E HN 0.367 nan 8.360 nan 0.000 0.447 59 I N 1.525 122.150 120.570 0.092 0.000 2.647 59 I HA 0.194 4.364 4.170 0.001 0.000 0.295 59 I C -0.806 175.404 176.117 0.155 0.000 1.078 59 I CA -0.718 60.654 61.300 0.120 0.000 1.048 59 I CB 2.313 40.359 38.000 0.077 0.000 1.239 59 I HN 0.314 nan 8.210 nan 0.000 0.421 60 S N 5.534 121.343 115.700 0.181 0.000 2.456 60 S HA 0.515 4.985 4.470 0.001 0.000 0.316 60 S C -0.776 173.900 174.600 0.127 0.000 1.089 60 S CA -0.407 57.891 58.200 0.162 0.000 1.101 60 S CB 1.364 64.677 63.200 0.188 0.000 0.995 60 S HN 0.368 nan 8.310 nan 0.000 0.468 61 L N 5.272 126.536 121.223 0.068 0.000 2.301 61 L HA 0.505 4.846 4.340 0.001 0.000 0.278 61 L C -1.518 175.380 176.870 0.046 0.000 1.022 61 L CA -0.459 54.436 54.840 0.092 0.000 0.854 61 L CB -0.197 41.911 42.059 0.081 0.000 1.226 61 L HN 0.554 nan 8.230 nan 0.000 0.429 62 Y N 5.370 125.732 120.300 0.105 0.000 2.377 62 Y HA 0.423 4.974 4.550 0.001 0.000 0.330 62 Y C 0.331 176.280 175.900 0.082 0.000 1.108 62 Y CA 0.353 58.513 58.100 0.100 0.000 1.308 62 Y CB 0.733 39.248 38.460 0.091 0.000 1.216 62 Y HN 0.429 nan 8.280 nan 0.000 0.518 63 I N 3.690 124.374 120.570 0.191 0.000 2.465 63 I HA 0.289 4.460 4.170 0.001 0.000 0.291 63 I C -0.690 175.507 176.117 0.133 0.000 1.014 63 I CA -0.807 60.577 61.300 0.140 0.000 1.093 63 I CB 1.835 39.896 38.000 0.101 0.000 1.267 63 I HN 0.555 nan 8.210 nan 0.000 0.431 64 N N 4.394 123.160 118.700 0.111 0.000 2.732 64 N HA 0.299 5.040 4.740 0.001 0.000 0.247 64 N C -1.507 174.046 175.510 0.071 0.000 1.305 64 N CA -0.287 52.819 53.050 0.093 0.000 0.762 64 N CB 1.190 39.735 38.487 0.097 0.000 1.361 64 N HN 0.704 nan 8.380 nan 0.000 0.545 65 S N 1.581 117.320 115.700 0.064 0.000 2.550 65 S HA 0.622 5.092 4.470 0.001 0.000 0.270 65 S C -2.611 172.016 174.600 0.045 0.000 1.145 65 S CA -0.928 57.303 58.200 0.052 0.000 0.852 65 S CB 2.352 65.582 63.200 0.050 0.000 1.119 65 S HN 0.169 nan 8.310 nan 0.000 0.465 66 P HA 0.254 nan 4.420 nan 0.000 0.245 66 P C 1.101 178.419 177.300 0.030 0.000 1.212 66 P CA 1.251 64.368 63.100 0.030 0.000 0.774 66 P CB -0.563 31.159 31.700 0.036 0.000 0.999 67 G N -0.609 108.216 108.800 0.042 0.000 2.499 67 G HA2 0.164 4.125 3.960 0.001 0.000 0.232 67 G HA3 0.164 4.125 3.960 0.001 0.000 0.232 67 G C 0.011 174.938 174.900 0.045 0.000 1.251 67 G CA -0.149 44.982 45.100 0.051 0.000 0.917 67 G HN 0.671 nan 8.290 nan 0.000 0.580 68 G N -1.845 106.980 108.800 0.042 0.000 2.439 68 G HA2 0.528 4.488 3.960 0.001 0.000 0.186 68 G HA3 0.528 4.488 3.960 0.001 0.000 0.186 68 G C 0.354 175.257 174.900 0.005 0.000 1.260 68 G CA 1.015 46.130 45.100 0.026 0.000 1.020 68 G HN 2.346 nan 8.290 nan 0.000 0.470 69 S N -0.058 115.640 115.700 -0.003 0.000 2.558 69 S HA 0.189 4.659 4.470 0.001 0.000 0.293 69 S C 1.813 176.389 174.600 -0.039 0.000 1.292 69 S CA 0.351 58.538 58.200 -0.020 0.000 1.063 69 S CB -0.092 63.100 63.200 -0.013 0.000 0.831 69 S HN 0.506 nan 8.310 nan 0.000 0.499 70 I N 3.896 124.424 120.570 -0.069 0.000 2.233 70 I HA -0.138 4.033 4.170 0.001 0.000 0.243 70 I C 2.689 178.747 176.117 -0.098 0.000 1.093 70 I CA 1.468 62.697 61.300 -0.118 0.000 1.380 70 I CB -0.908 37.004 38.000 -0.148 0.000 1.067 70 I HN 0.847 nan 8.210 nan 0.000 0.413 71 T N -0.250 114.265 114.554 -0.066 0.000 2.759 71 T HA -0.139 4.212 4.350 0.001 0.000 0.269 71 T C 1.989 176.678 174.700 -0.017 0.000 1.042 71 T CA 1.099 63.173 62.100 -0.043 0.000 1.140 71 T CB -0.547 68.301 68.868 -0.032 0.000 0.864 71 T HN 0.347 nan 8.240 nan 0.000 0.455 72 A N 2.013 124.826 122.820 -0.011 0.000 1.873 72 A HA 0.276 4.596 4.320 0.001 0.000 0.215 72 A C 2.789 180.391 177.584 0.030 0.000 1.186 72 A CA 1.601 53.644 52.037 0.010 0.000 0.616 72 A CB -1.621 17.384 19.000 0.009 0.000 0.823 72 A HN 0.598 nan 8.150 nan 0.000 0.442 73 G N -0.927 107.884 108.800 0.018 0.000 2.442 73 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 73 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 73 G C 1.453 176.417 174.900 0.106 0.000 1.141 73 G CA 1.347 46.480 45.100 0.055 0.000 0.763 73 G HN 0.338 nan 8.290 nan 0.000 0.554 74 M N 1.095 120.723 119.600 0.046 0.000 2.254 74 M HA 0.150 4.631 4.480 0.001 0.000 0.265 74 M C 2.963 179.367 176.300 0.173 0.000 1.066 74 M CA 0.882 56.253 55.300 0.118 0.000 1.123 74 M CB -1.213 31.390 32.600 0.005 0.000 1.388 74 M HN 0.308 nan 8.290 nan 0.000 0.425 75 A N 0.551 123.429 122.820 0.097 0.000 1.940 75 A HA -0.134 4.186 4.320 0.001 0.000 0.219 75 A C 2.254 179.901 177.584 0.105 0.000 1.176 75 A CA 1.387 53.471 52.037 0.079 0.000 0.631 75 A CB -0.789 18.239 19.000 0.047 0.000 0.814 75 A HN 0.469 nan 8.150 nan 0.000 0.446 76 I N -2.267 118.380 120.570 0.128 0.000 2.353 76 I HA -0.196 3.975 4.170 0.001 0.000 0.248 76 I C 2.438 178.648 176.117 0.155 0.000 1.119 76 I CA 1.418 62.796 61.300 0.130 0.000 1.417 76 I CB -0.402 37.676 38.000 0.130 0.000 1.078 76 I HN 0.537 nan 8.210 nan 0.000 0.421 77 Y N 2.162 122.534 120.300 0.119 0.000 2.114 77 Y HA -0.309 4.241 4.550 0.001 0.000 0.284 77 Y C 2.203 178.171 175.900 0.115 0.000 1.143 77 Y CA 1.876 60.064 58.100 0.148 0.000 1.135 77 Y CB -0.302 38.310 38.460 0.253 0.000 0.980 77 Y HN 0.132 nan 8.280 nan 0.000 0.499 78 D N -0.784 119.705 120.400 0.149 0.000 2.178 78 D HA -0.146 4.495 4.640 0.001 0.000 0.201 78 D C 2.094 178.412 176.300 0.029 0.000 0.980 78 D CA 1.861 55.892 54.000 0.052 0.000 0.842 78 D CB -0.330 40.532 40.800 0.103 0.000 0.948 78 D HN 0.412 nan 8.370 nan 0.000 0.472 79 T N 0.387 114.981 114.554 0.065 0.000 2.857 79 T HA -0.057 4.293 4.350 0.001 0.000 0.266 79 T C 2.114 176.872 174.700 0.096 0.000 1.048 79 T CA 0.705 62.889 62.100 0.140 0.000 1.139 79 T CB -0.056 68.885 68.868 0.123 0.000 0.874 79 T HN 0.142 nan 8.240 nan 0.000 0.455 80 M N 0.826 120.425 119.600 -0.002 0.000 2.117 80 M HA -0.123 4.358 4.480 0.001 0.000 0.262 80 M C 2.563 178.815 176.300 -0.080 0.000 1.065 80 M CA 1.319 56.590 55.300 -0.049 0.000 1.114 80 M CB -0.267 32.274 32.600 -0.099 0.000 1.361 80 M HN 0.103 nan 8.290 nan 0.000 0.408 81 Q N -0.426 119.292 119.800 -0.137 0.000 2.049 81 Q HA -0.082 4.258 4.340 0.001 0.000 0.198 81 Q C 1.996 178.016 176.000 0.033 0.000 0.971 81 Q CA 1.375 57.117 55.803 -0.103 0.000 0.833 81 Q CB -0.944 27.689 28.738 -0.174 0.000 0.896 81 Q HN 0.457 nan 8.270 nan 0.000 0.434 82 F N 2.576 122.477 119.950 -0.081 0.000 2.091 82 F HA -0.141 4.386 4.527 0.001 0.000 0.299 82 F C 1.284 177.063 175.800 -0.035 0.000 1.103 82 F CA 0.556 58.531 58.000 -0.042 0.000 1.228 82 F CB -0.388 38.598 39.000 -0.023 0.000 0.984 82 F HN 0.054 nan 8.300 nan 0.000 0.477 83 I N -0.562 119.930 120.570 -0.129 0.000 2.779 83 I HA 0.100 4.271 4.170 0.001 0.000 0.285 83 I C 1.073 177.087 176.117 -0.173 0.000 1.134 83 I CA -0.653 60.503 61.300 -0.240 0.000 1.398 83 I CB 0.964 38.900 38.000 -0.106 0.000 1.404 83 I HN -0.019 nan 8.210 nan 0.000 0.587 84 K N 2.803 123.094 120.400 -0.182 0.000 2.097 84 K HA 0.087 4.407 4.320 0.001 0.000 0.205 84 K C -1.714 174.831 176.600 -0.092 0.000 1.050 84 K CA 0.667 56.877 56.287 -0.129 0.000 0.938 84 K CB -1.852 30.574 32.500 -0.124 0.000 0.718 84 K HN 0.556 nan 8.250 nan 0.000 0.442 85 P HA -0.018 nan 4.420 nan 0.000 0.266 85 P C -0.888 176.380 177.300 -0.053 0.000 1.195 85 P CA 0.239 63.304 63.100 -0.058 0.000 0.768 85 P CB 0.545 32.219 31.700 -0.043 0.000 0.838 86 K N 1.386 121.753 120.400 -0.054 0.000 2.276 86 K HA 0.305 4.625 4.320 0.001 0.000 0.283 86 K C -0.656 175.925 176.600 -0.032 0.000 1.044 86 K CA -0.587 55.664 56.287 -0.060 0.000 0.944 86 K CB 0.650 33.099 32.500 -0.086 0.000 1.012 86 K HN 0.173 nan 8.250 nan 0.000 0.472 87 V N 2.669 122.567 119.914 -0.027 0.000 2.333 87 V HA 0.090 4.211 4.120 0.001 0.000 0.274 87 V C 0.175 176.278 176.094 0.014 0.000 1.028 87 V CA -0.538 61.765 62.300 0.006 0.000 0.851 87 V CB 1.160 32.983 31.823 0.000 0.000 1.000 87 V HN 0.724 nan 8.190 nan 0.000 0.456 88 S N 4.253 119.996 115.700 0.072 0.000 2.537 88 S HA 0.610 5.081 4.470 0.001 0.000 0.275 88 S C 0.223 174.876 174.600 0.087 0.000 1.272 88 S CA -0.417 57.851 58.200 0.114 0.000 1.050 88 S CB 0.820 64.213 63.200 0.321 0.000 0.961 88 S HN 0.945 nan 8.310 nan 0.000 0.496 89 T N 2.216 116.798 114.554 0.048 0.000 2.855 89 T HA 0.728 5.078 4.350 0.001 0.000 0.281 89 T C -0.770 173.948 174.700 0.030 0.000 1.007 89 T CA -0.746 61.365 62.100 0.020 0.000 1.009 89 T CB 0.871 69.744 68.868 0.008 0.000 0.983 89 T HN 0.352 nan 8.240 nan 0.000 0.455 90 I N 1.956 122.491 120.570 -0.059 0.000 2.468 90 I HA 0.327 4.497 4.170 0.001 0.000 0.284 90 I C 0.095 176.228 176.117 0.026 0.000 1.038 90 I CA -0.748 60.515 61.300 -0.062 0.000 1.083 90 I CB 1.394 39.150 38.000 -0.407 0.000 1.223 90 I HN 0.910 nan 8.210 nan 0.000 0.443 91 C N 7.821 127.168 119.300 0.078 0.000 2.482 91 C HA 0.626 5.087 4.460 0.001 0.000 0.378 91 C C 0.140 175.207 174.990 0.128 0.000 1.284 91 C CA -0.398 58.679 59.018 0.097 0.000 1.826 91 C CB -0.958 26.828 27.740 0.077 0.000 2.473 91 C HN 0.804 nan 8.230 nan 0.000 0.562 92 I N 7.128 127.789 120.570 0.151 0.000 2.498 92 I HA 0.618 4.789 4.170 0.001 0.000 0.290 92 I C 0.883 177.067 176.117 0.113 0.000 1.032 92 I CA 1.096 62.488 61.300 0.153 0.000 1.073 92 I CB 1.552 39.682 38.000 0.216 0.000 1.251 92 I HN 1.009 nan 8.210 nan 0.000 0.426 93 G N 6.812 115.667 108.800 0.091 0.000 2.889 93 G HA2 -0.343 3.617 3.960 0.001 0.000 0.308 93 G HA3 -0.343 3.617 3.960 0.001 0.000 0.308 93 G C -0.258 174.687 174.900 0.075 0.000 1.248 93 G CA 0.776 45.921 45.100 0.074 0.000 0.982 93 G HN 0.756 nan 8.290 nan 0.000 0.571 94 M N 1.171 120.816 119.600 0.076 0.000 2.393 94 M HA 0.822 5.302 4.480 0.001 0.000 0.299 94 M C -0.528 175.812 176.300 0.067 0.000 1.103 94 M CA -0.057 55.289 55.300 0.076 0.000 0.910 94 M CB 2.140 34.789 32.600 0.082 0.000 1.659 94 M HN 1.932 nan 8.290 nan 0.000 0.445 95 A N 3.834 126.687 122.820 0.055 0.000 2.483 95 A HA 0.925 5.245 4.320 0.001 0.000 0.308 95 A C -1.051 176.538 177.584 0.008 0.000 1.291 95 A CA -0.165 51.898 52.037 0.045 0.000 0.774 95 A CB 0.151 19.183 19.000 0.053 0.000 1.134 95 A HN 1.198 nan 8.150 nan 0.000 0.471 96 A N 1.600 124.413 122.820 -0.011 0.000 2.384 96 A HA 0.926 5.247 4.320 0.001 0.000 0.312 96 A C 0.698 178.245 177.584 -0.062 0.000 1.113 96 A CA 0.292 52.271 52.037 -0.096 0.000 0.779 96 A CB 0.949 19.853 19.000 -0.159 0.000 1.307 96 A HN 2.317 nan 8.150 nan 0.000 0.436 97 S N -0.655 114.975 115.700 -0.117 0.000 3.938 97 S HA -0.252 4.218 4.470 0.001 0.000 0.624 97 S C 1.554 176.226 174.600 0.119 0.000 2.186 97 S CA 1.512 59.761 58.200 0.082 0.000 4.144 97 S CB -0.988 62.334 63.200 0.205 0.000 0.230 97 S HN 1.009 nan 8.310 nan 0.000 0.755 98 M N 1.516 121.177 119.600 0.102 0.000 2.337 98 M HA -0.069 4.411 4.480 0.001 0.000 0.261 98 M C 2.214 178.615 176.300 0.169 0.000 1.067 98 M CA 2.159 57.520 55.300 0.102 0.000 1.074 98 M CB -2.263 30.356 32.600 0.032 0.000 1.395 98 M HN 0.723 nan 8.290 nan 0.000 0.431 99 G N -0.664 108.206 108.800 0.116 0.000 2.408 99 G HA2 -0.013 3.948 3.960 0.001 0.000 0.217 99 G HA3 -0.013 3.948 3.960 0.001 0.000 0.217 99 G C 1.643 176.612 174.900 0.114 0.000 1.150 99 G CA 0.960 46.125 45.100 0.107 0.000 0.776 99 G HN 0.548 nan 8.290 nan 0.000 0.542 100 A N 0.395 123.277 122.820 0.102 0.000 1.898 100 A HA 0.132 4.453 4.320 0.001 0.000 0.216 100 A C 2.131 179.789 177.584 0.124 0.000 1.181 100 A CA 1.339 53.426 52.037 0.083 0.000 0.620 100 A CB -0.549 18.477 19.000 0.044 0.000 0.819 100 A HN 0.351 nan 8.150 nan 0.000 0.442 101 F N 0.752 120.720 119.950 0.031 0.000 2.095 101 F HA -0.191 4.337 4.527 0.001 0.000 0.298 101 F C 1.924 177.770 175.800 0.077 0.000 1.104 101 F CA 1.878 59.899 58.000 0.034 0.000 1.232 101 F CB -0.156 38.847 39.000 0.005 0.000 0.987 101 F HN 0.142 nan 8.300 nan 0.000 0.475 102 L N -0.599 120.787 121.223 0.271 0.000 2.093 102 L HA -0.178 4.162 4.340 0.001 0.000 0.208 102 L C 2.377 179.295 176.870 0.081 0.000 1.085 102 L CA 0.702 55.666 54.840 0.207 0.000 0.755 102 L CB -0.778 41.411 42.059 0.216 0.000 0.904 102 L HN 0.278 nan 8.230 nan 0.000 0.435 103 L N 0.616 121.875 121.223 0.060 0.000 2.046 103 L HA -0.147 4.193 4.340 0.001 0.000 0.208 103 L C 2.541 179.397 176.870 -0.023 0.000 1.077 103 L CA 2.058 56.912 54.840 0.024 0.000 0.747 103 L CB -0.624 41.455 42.059 0.033 0.000 0.896 103 L HN 0.129 nan 8.230 nan 0.000 0.432 104 A N -0.875 121.910 122.820 -0.059 0.000 2.119 104 A HA 0.165 4.486 4.320 0.001 0.000 0.217 104 A C 2.211 179.722 177.584 -0.123 0.000 1.153 104 A CA 1.058 53.033 52.037 -0.104 0.000 0.692 104 A CB -0.873 18.043 19.000 -0.140 0.000 0.799 104 A HN 0.542 nan 8.150 nan 0.000 0.458 105 A N -0.250 122.512 122.820 -0.098 0.000 2.238 105 A HA 0.457 4.778 4.320 0.001 0.000 0.208 105 A C 1.384 178.938 177.584 -0.049 0.000 1.177 105 A CA 0.561 52.585 52.037 -0.022 0.000 0.804 105 A CB -0.800 18.290 19.000 0.150 0.000 0.823 105 A HN 0.626 nan 8.150 nan 0.000 0.482 106 G N -0.260 108.508 108.800 -0.053 0.000 2.636 106 G HA2 0.351 4.312 3.960 0.001 0.000 0.246 106 G HA3 0.351 4.312 3.960 0.001 0.000 0.246 106 G C -0.092 174.758 174.900 -0.084 0.000 1.216 106 G CA -0.227 44.837 45.100 -0.060 0.000 0.854 106 G HN 0.383 nan 8.290 nan 0.000 0.572 107 E N -0.089 120.061 120.200 -0.084 0.000 2.480 107 E HA 0.112 4.462 4.350 0.001 0.000 0.258 107 E C 0.550 177.078 176.600 -0.120 0.000 0.984 107 E CA -0.270 56.072 56.400 -0.097 0.000 0.930 107 E CB 0.534 30.176 29.700 -0.096 0.000 0.936 107 E HN 0.322 nan 8.360 nan 0.000 0.466 108 K N 3.556 123.891 120.400 -0.109 0.000 2.530 108 K HA 0.095 4.415 4.320 0.001 0.000 0.280 108 K C 0.984 177.501 176.600 -0.140 0.000 1.004 108 K CA 1.537 57.754 56.287 -0.116 0.000 1.071 108 K CB -0.196 32.250 32.500 -0.090 0.000 0.876 108 K HN 0.735 nan 8.250 nan 0.000 0.487 109 G N 3.666 112.364 108.800 -0.169 0.000 2.205 109 G HA2 -0.315 3.645 3.960 0.001 0.000 0.261 109 G HA3 -0.315 3.645 3.960 0.001 0.000 0.261 109 G C 0.328 175.053 174.900 -0.291 0.000 0.980 109 G CA 0.645 45.634 45.100 -0.186 0.000 0.632 109 G HN 0.599 nan 8.290 nan 0.000 0.533 110 K N 0.060 120.259 120.400 -0.335 0.000 2.758 110 K HA 0.261 4.581 4.320 0.001 0.000 0.208 110 K C 0.436 176.679 176.600 -0.594 0.000 1.091 110 K CA -0.392 55.636 56.287 -0.433 0.000 1.059 110 K CB 0.715 33.148 32.500 -0.111 0.000 0.801 110 K HN 0.236 nan 8.250 nan 0.000 0.470 111 R N 0.910 121.026 120.500 -0.640 0.000 2.229 111 R HA 0.334 4.675 4.340 0.001 0.000 0.332 111 R C -0.948 175.039 176.300 -0.522 0.000 0.989 111 R CA -0.397 55.462 56.100 -0.401 0.000 0.842 111 R CB 0.649 30.817 30.300 -0.220 0.000 1.119 111 R HN 0.028 nan 8.270 nan 0.000 0.456 112 Y N 0.550 120.805 120.300 -0.074 0.000 2.630 112 Y HA 0.791 5.341 4.550 0.001 0.000 0.337 112 Y C 0.130 176.009 175.900 -0.036 0.000 1.051 112 Y CA -1.130 56.927 58.100 -0.072 0.000 1.121 112 Y CB 2.098 40.482 38.460 -0.126 0.000 1.299 112 Y HN 0.561 nan 8.280 nan 0.000 0.498 113 A N 0.952 123.882 122.820 0.182 0.000 2.589 113 A HA 0.688 5.008 4.320 0.001 0.000 0.296 113 A C -1.816 175.833 177.584 0.109 0.000 1.062 113 A CA -0.750 51.357 52.037 0.117 0.000 0.686 113 A CB 1.046 20.094 19.000 0.081 0.000 1.282 113 A HN 0.683 nan 8.150 nan 0.000 0.404 114 L N 1.806 123.089 121.223 0.099 0.000 2.421 114 L HA 0.326 4.667 4.340 0.001 0.000 0.263 114 L C -1.401 175.511 176.870 0.070 0.000 1.122 114 L CA -1.986 52.906 54.840 0.087 0.000 0.804 114 L CB 1.143 43.260 42.059 0.096 0.000 1.150 114 L HN 0.515 nan 8.230 nan 0.000 0.457 115 P HA -0.232 nan 4.420 nan 0.000 0.222 115 P C 0.183 177.510 177.300 0.045 0.000 1.159 115 P CA 1.804 64.933 63.100 0.048 0.000 0.920 115 P CB 0.064 31.792 31.700 0.046 0.000 0.793 116 N N -2.069 116.660 118.700 0.047 0.000 2.279 116 N HA 0.118 4.859 4.740 0.001 0.000 0.226 116 N C -0.269 175.270 175.510 0.049 0.000 1.126 116 N CA -0.098 52.978 53.050 0.042 0.000 0.846 116 N CB 0.089 38.598 38.487 0.036 0.000 1.050 116 N HN 0.020 nan 8.380 nan 0.000 0.502 117 S N 0.652 116.387 115.700 0.058 0.000 2.589 117 S HA 0.109 4.580 4.470 0.001 0.000 0.265 117 S C 0.202 174.839 174.600 0.062 0.000 1.342 117 S CA -0.202 58.037 58.200 0.066 0.000 1.005 117 S CB 1.206 64.451 63.200 0.075 0.000 0.909 117 S HN 0.300 nan 8.310 nan 0.000 0.555 118 E N 0.201 120.443 120.200 0.070 0.000 2.317 118 E HA 0.634 4.985 4.350 0.001 0.000 0.270 118 E C -1.893 174.752 176.600 0.076 0.000 0.885 118 E CA -0.672 55.778 56.400 0.083 0.000 0.760 118 E CB 1.472 31.235 29.700 0.106 0.000 1.227 118 E HN 0.346 nan 8.360 nan 0.000 0.434 119 V N 3.905 123.855 119.914 0.061 0.000 2.841 119 V HA 0.532 4.653 4.120 0.001 0.000 0.310 119 V C -0.602 175.455 176.094 -0.063 0.000 1.090 119 V CA -0.855 61.450 62.300 0.008 0.000 0.930 119 V CB 1.939 33.760 31.823 -0.003 0.000 1.014 119 V HN 0.725 nan 8.190 nan 0.000 0.425 120 M N 6.500 125.998 119.600 -0.171 0.000 2.326 120 M HA 0.656 5.137 4.480 0.001 0.000 0.292 120 M C -1.610 174.486 176.300 -0.341 0.000 1.081 120 M CA -0.496 54.552 55.300 -0.420 0.000 0.919 120 M CB 1.894 34.004 32.600 -0.816 0.000 1.634 120 M HN 0.808 nan 8.290 nan 0.000 0.451 121 I N 2.294 122.685 120.570 -0.298 0.000 2.603 121 I HA 0.815 4.986 4.170 0.001 0.000 0.300 121 I C -1.135 174.949 176.117 -0.055 0.000 1.017 121 I CA -0.542 60.685 61.300 -0.122 0.000 1.098 121 I CB 2.369 40.341 38.000 -0.046 0.000 1.279 121 I HN 0.949 nan 8.210 nan 0.000 0.437 122 H N 2.031 121.044 119.070 -0.095 0.000 2.950 122 H HA 0.336 4.893 4.556 0.001 0.000 0.307 122 H C -1.748 173.550 175.328 -0.050 0.000 1.403 122 H CA -1.251 54.747 56.048 -0.084 0.000 1.145 122 H CB 1.148 30.843 29.762 -0.111 0.000 1.844 122 H HN 0.813 nan 8.280 nan 0.000 0.515 123 Q N 0.615 120.351 119.800 -0.105 0.000 2.382 123 Q HA 0.458 4.798 4.340 0.001 0.000 0.229 123 Q C -2.513 173.271 176.000 -0.360 0.000 1.006 123 Q CA -1.817 53.883 55.803 -0.172 0.000 0.916 123 Q CB 0.545 29.220 28.738 -0.104 0.000 1.235 123 Q HN 0.359 nan 8.270 nan 0.000 0.512 124 P HA 0.040 nan 4.420 nan 0.000 0.268 124 P C -1.073 176.095 177.300 -0.220 0.000 1.208 124 P CA 0.175 63.132 63.100 -0.239 0.000 0.777 124 P CB 0.448 32.054 31.700 -0.157 0.000 0.875 125 L N 1.265 122.375 121.223 -0.188 0.000 2.333 125 L HA 0.881 5.222 4.340 0.001 0.000 0.269 125 L C 0.813 177.633 176.870 -0.082 0.000 1.010 125 L CA -0.229 54.536 54.840 -0.125 0.000 0.818 125 L CB 2.101 44.100 42.059 -0.101 0.000 1.306 125 L HN 0.555 nan 8.230 nan 0.000 0.430 126 G N -0.001 108.763 108.800 -0.059 0.000 2.489 126 G HA2 0.663 4.624 3.960 0.001 0.000 0.305 126 G HA3 0.663 4.624 3.960 0.001 0.000 0.305 126 G C -1.587 173.293 174.900 -0.033 0.000 1.311 126 G CA -0.008 45.065 45.100 -0.045 0.000 0.813 126 G HN 0.861 nan 8.290 nan 0.000 0.480 127 G N -1.897 106.886 108.800 -0.028 0.000 2.708 127 G HA2 0.963 4.924 3.960 0.001 0.000 0.289 127 G HA3 0.963 4.924 3.960 0.001 0.000 0.289 127 G C -1.198 173.691 174.900 -0.020 0.000 1.416 127 G CA 0.213 45.300 45.100 -0.021 0.000 0.829 127 G HN 1.991 nan 8.290 nan 0.000 0.480 128 A N -0.214 122.596 122.820 -0.016 0.000 2.547 128 A HA 0.759 5.079 4.320 0.001 0.000 0.298 128 A C -1.249 176.328 177.584 -0.012 0.000 1.062 128 A CA -0.419 51.610 52.037 -0.015 0.000 0.748 128 A CB 2.167 21.158 19.000 -0.016 0.000 1.288 128 A HN 0.773 nan 8.150 nan 0.000 0.396 129 Q N 0.322 120.116 119.800 -0.010 0.000 2.421 129 Q HA 0.795 5.136 4.340 0.001 0.000 0.280 129 Q C 0.157 176.152 176.000 -0.008 0.000 1.085 129 Q CA 0.791 56.590 55.803 -0.008 0.000 0.807 129 Q CB 2.186 30.920 28.738 -0.007 0.000 1.405 129 Q HN 2.657 nan 8.270 nan 0.000 0.419 130 G N 1.096 109.892 108.800 -0.007 0.000 2.384 130 G HA2 -0.132 3.828 3.960 0.001 0.000 0.204 130 G HA3 -0.132 3.828 3.960 0.001 0.000 0.204 130 G C -1.099 173.797 174.900 -0.006 0.000 1.237 130 G CA -0.615 44.482 45.100 -0.006 0.000 1.060 130 G HN 0.615 nan 8.290 nan 0.000 0.514 131 Q N -0.092 119.705 119.800 -0.006 0.000 2.524 131 Q HA 0.460 4.801 4.340 0.001 0.000 0.246 131 Q C 1.928 177.924 176.000 -0.007 0.000 1.063 131 Q CA 0.228 56.027 55.803 -0.006 0.000 0.945 131 Q CB 0.733 29.468 28.738 -0.006 0.000 1.292 131 Q HN 1.276 nan 8.270 nan 0.000 0.518 132 A N 1.043 123.859 122.820 -0.006 0.000 1.892 132 A HA -0.253 4.068 4.320 0.001 0.000 0.218 132 A C 2.135 179.715 177.584 -0.008 0.000 1.188 132 A CA 2.428 54.461 52.037 -0.007 0.000 0.631 132 A CB -1.410 17.586 19.000 -0.006 0.000 0.822 132 A HN 0.959 nan 8.150 nan 0.000 0.447 133 T N -1.341 113.208 114.554 -0.007 0.000 2.699 133 T HA -0.222 4.128 4.350 0.001 0.000 0.268 133 T C 1.609 176.304 174.700 -0.009 0.000 1.036 133 T CA 1.696 63.791 62.100 -0.008 0.000 1.147 133 T CB -0.537 68.327 68.868 -0.007 0.000 0.862 133 T HN 0.660 nan 8.240 nan 0.000 0.446 134 E N 0.885 121.079 120.200 -0.009 0.000 2.077 134 E HA 0.009 4.359 4.350 0.001 0.000 0.193 134 E C 2.216 178.809 176.600 -0.011 0.000 0.989 134 E CA 1.089 57.483 56.400 -0.010 0.000 0.800 134 E CB -0.333 29.362 29.700 -0.009 0.000 0.746 134 E HN 0.548 nan 8.360 nan 0.000 0.452 135 I N 1.034 121.598 120.570 -0.011 0.000 2.394 135 I HA -0.227 3.944 4.170 0.001 0.000 0.251 135 I C 2.610 178.719 176.117 -0.014 0.000 1.136 135 I CA 0.956 62.249 61.300 -0.012 0.000 1.425 135 I CB -0.142 37.851 38.000 -0.011 0.000 1.079 135 I HN 0.143 nan 8.210 nan 0.000 0.425 136 E N 1.781 121.974 120.200 -0.012 0.000 2.051 136 E HA -0.219 4.132 4.350 0.001 0.000 0.192 136 E C 2.347 178.938 176.600 -0.014 0.000 0.991 136 E CA 1.316 57.709 56.400 -0.013 0.000 0.799 136 E CB -0.023 29.670 29.700 -0.011 0.000 0.748 136 E HN 0.434 nan 8.360 nan 0.000 0.449 137 I N 1.133 121.695 120.570 -0.014 0.000 2.163 137 I HA -0.305 3.865 4.170 0.001 0.000 0.243 137 I C 2.625 178.731 176.117 -0.018 0.000 1.085 137 I CA 1.234 62.525 61.300 -0.015 0.000 1.347 137 I CB -0.402 37.590 38.000 -0.014 0.000 1.044 137 I HN 0.235 nan 8.210 nan 0.000 0.408 138 A N 0.619 123.428 122.820 -0.019 0.000 1.898 138 A HA -0.133 4.187 4.320 0.001 0.000 0.216 138 A C 2.560 180.128 177.584 -0.026 0.000 1.181 138 A CA 1.745 53.769 52.037 -0.023 0.000 0.620 138 A CB -0.861 18.127 19.000 -0.021 0.000 0.819 138 A HN 0.433 nan 8.150 nan 0.000 0.442 139 A N 0.022 122.828 122.820 -0.023 0.000 1.873 139 A HA -0.230 4.090 4.320 0.001 0.000 0.218 139 A C 2.127 179.696 177.584 -0.026 0.000 1.193 139 A CA 2.030 54.053 52.037 -0.024 0.000 0.629 139 A CB -0.562 18.426 19.000 -0.020 0.000 0.826 139 A HN 0.539 nan 8.150 nan 0.000 0.447 140 K N -1.049 119.338 120.400 -0.023 0.000 2.063 140 K HA -0.177 4.143 4.320 0.001 0.000 0.208 140 K C 2.437 179.021 176.600 -0.027 0.000 1.048 140 K CA 1.519 57.792 56.287 -0.023 0.000 0.928 140 K CB -0.213 32.275 32.500 -0.019 0.000 0.713 140 K HN 0.449 nan 8.250 nan 0.000 0.442 141 R N 1.142 121.624 120.500 -0.029 0.000 2.073 141 R HA -0.102 4.238 4.340 0.001 0.000 0.234 141 R C 2.299 178.574 176.300 -0.042 0.000 1.134 141 R CA 1.373 57.453 56.100 -0.034 0.000 0.952 141 R CB -0.272 30.009 30.300 -0.032 0.000 0.850 141 R HN 0.228 nan 8.270 nan 0.000 0.433 142 I N 0.777 121.321 120.570 -0.044 0.000 2.394 142 I HA -0.238 3.932 4.170 0.001 0.000 0.251 142 I C 1.863 177.947 176.117 -0.055 0.000 1.136 142 I CA 0.925 62.192 61.300 -0.055 0.000 1.425 142 I CB 0.116 38.083 38.000 -0.055 0.000 1.079 142 I HN 0.260 nan 8.210 nan 0.000 0.425 143 L N 0.025 121.222 121.223 -0.044 0.000 2.093 143 L HA -0.224 4.117 4.340 0.001 0.000 0.208 143 L C 2.437 179.283 176.870 -0.039 0.000 1.085 143 L CA 1.084 55.901 54.840 -0.039 0.000 0.755 143 L CB -0.458 41.584 42.059 -0.030 0.000 0.904 143 L HN 0.335 nan 8.230 nan 0.000 0.435 144 L N -0.397 120.803 121.223 -0.038 0.000 2.027 144 L HA -0.229 4.111 4.340 0.001 0.000 0.206 144 L C 2.517 179.357 176.870 -0.049 0.000 1.074 144 L CA 1.304 56.121 54.840 -0.037 0.000 0.745 144 L CB -0.075 41.964 42.059 -0.034 0.000 0.898 144 L HN 0.246 nan 8.230 nan 0.000 0.433 145 L N -0.585 120.600 121.223 -0.062 0.000 2.017 145 L HA -0.265 4.076 4.340 0.001 0.000 0.208 145 L C 2.857 179.670 176.870 -0.095 0.000 1.073 145 L CA 1.303 56.091 54.840 -0.086 0.000 0.745 145 L CB -0.658 41.342 42.059 -0.098 0.000 0.894 145 L HN 0.332 nan 8.230 nan 0.000 0.432 146 R N 0.488 120.939 120.500 -0.081 0.000 2.083 146 R HA -0.254 4.087 4.340 0.001 0.000 0.237 146 R C 1.918 178.188 176.300 -0.049 0.000 1.137 146 R CA 2.480 58.536 56.100 -0.073 0.000 0.951 146 R CB -0.463 29.799 30.300 -0.062 0.000 0.851 146 R HN 0.327 nan 8.270 nan 0.000 0.434 147 D N 0.244 120.621 120.400 -0.038 0.000 2.117 147 D HA -0.191 4.449 4.640 0.001 0.000 0.197 147 D C 1.985 178.273 176.300 -0.020 0.000 0.987 147 D CA 1.613 55.599 54.000 -0.023 0.000 0.829 147 D CB -0.037 40.751 40.800 -0.020 0.000 0.961 147 D HN 0.256 nan 8.370 nan 0.000 0.460 148 K N -0.172 120.206 120.400 -0.036 0.000 2.026 148 K HA -0.132 4.188 4.320 0.001 0.000 0.208 148 K C 2.324 178.908 176.600 -0.027 0.000 1.048 148 K CA 1.111 57.376 56.287 -0.036 0.000 0.929 148 K CB -0.235 32.229 32.500 -0.059 0.000 0.713 148 K HN 0.213 nan 8.250 nan 0.000 0.439 149 L N 1.198 122.381 121.223 -0.067 0.000 2.046 149 L HA -0.216 4.125 4.340 0.001 0.000 0.208 149 L C 2.161 179.108 176.870 0.128 0.000 1.077 149 L CA 1.069 55.887 54.840 -0.035 0.000 0.747 149 L CB -0.626 41.304 42.059 -0.215 0.000 0.896 149 L HN 0.258 nan 8.230 nan 0.000 0.432 150 N N 0.453 119.187 118.700 0.057 0.000 2.104 150 N HA -0.173 4.567 4.740 0.001 0.000 0.190 150 N C 1.741 177.284 175.510 0.056 0.000 1.024 150 N CA 1.248 54.337 53.050 0.065 0.000 0.853 150 N CB -0.183 38.323 38.487 0.032 0.000 1.008 150 N HN 0.365 nan 8.380 nan 0.000 0.424 151 K N 0.335 120.758 120.400 0.039 0.000 2.097 151 K HA -0.021 4.299 4.320 0.001 0.000 0.206 151 K C 1.972 178.592 176.600 0.033 0.000 1.049 151 K CA 0.780 57.083 56.287 0.027 0.000 0.933 151 K CB -0.082 32.429 32.500 0.018 0.000 0.717 151 K HN -0.022 nan 8.250 nan 0.000 0.442 152 V N 1.811 121.762 119.914 0.063 0.000 2.379 152 V HA -0.201 3.920 4.120 0.001 0.000 0.245 152 V C 2.222 178.300 176.094 -0.027 0.000 1.044 152 V CA 1.329 63.648 62.300 0.033 0.000 1.036 152 V CB -0.342 31.515 31.823 0.057 0.000 0.664 152 V HN 0.322 nan 8.190 nan 0.000 0.453 153 L N -0.090 121.152 121.223 0.032 0.000 2.042 153 L HA -0.223 4.118 4.340 0.001 0.000 0.210 153 L C 2.699 179.552 176.870 -0.029 0.000 1.076 153 L CA 1.885 56.716 54.840 -0.015 0.000 0.749 153 L CB -0.671 41.446 42.059 0.097 0.000 0.893 153 L HN 0.413 nan 8.230 nan 0.000 0.432 154 A N -0.013 122.801 122.820 -0.011 0.000 1.851 154 A HA -0.282 4.039 4.320 0.001 0.000 0.216 154 A C 2.014 179.567 177.584 -0.052 0.000 1.195 154 A CA 2.034 54.048 52.037 -0.038 0.000 0.622 154 A CB -0.628 18.359 19.000 -0.021 0.000 0.831 154 A HN 0.506 nan 8.150 nan 0.000 0.444 155 E N -0.785 119.395 120.200 -0.034 0.000 2.058 155 E HA -0.211 4.139 4.350 0.001 0.000 0.194 155 E C 2.362 178.933 176.600 -0.048 0.000 0.997 155 E CA 1.276 57.657 56.400 -0.032 0.000 0.801 155 E CB -0.178 29.517 29.700 -0.009 0.000 0.746 155 E HN 0.350 nan 8.360 nan 0.000 0.450 156 R N 0.082 120.545 120.500 -0.062 0.000 2.075 156 R HA -0.079 4.261 4.340 0.001 0.000 0.232 156 R C 2.595 178.845 176.300 -0.085 0.000 1.126 156 R CA 1.855 57.908 56.100 -0.078 0.000 0.963 156 R CB -1.105 29.122 30.300 -0.122 0.000 0.858 156 R HN 0.402 nan 8.270 nan 0.000 0.435 157 T N -3.686 110.812 114.554 -0.094 0.000 3.009 157 T HA 0.157 4.508 4.350 0.001 0.000 0.258 157 T C 1.510 176.126 174.700 -0.140 0.000 1.063 157 T CA 1.050 63.078 62.100 -0.119 0.000 1.139 157 T CB 0.250 69.015 68.868 -0.172 0.000 0.890 157 T HN 0.389 nan 8.240 nan 0.000 0.471 158 G N 0.823 109.549 108.800 -0.122 0.000 2.176 158 G HA2 -0.193 3.767 3.960 0.001 0.000 0.232 158 G HA3 -0.193 3.767 3.960 0.001 0.000 0.232 158 G C -0.024 174.796 174.900 -0.134 0.000 0.986 158 G CA -0.118 44.917 45.100 -0.109 0.000 0.643 158 G HN 0.633 nan 8.290 nan 0.000 0.522 159 Q N 1.085 120.770 119.800 -0.190 0.000 2.354 159 Q HA 0.387 4.727 4.340 0.001 0.000 0.244 159 Q C -2.108 173.820 176.000 -0.120 0.000 0.969 159 Q CA -1.372 54.303 55.803 -0.213 0.000 0.885 159 Q CB 1.196 29.707 28.738 -0.377 0.000 1.241 159 Q HN 0.344 nan 8.270 nan 0.000 0.461 160 P HA -0.024 nan 4.420 nan 0.000 0.272 160 P C 0.722 178.002 177.300 -0.033 0.000 1.223 160 P CA -0.280 62.790 63.100 -0.049 0.000 0.784 160 P CB 0.745 32.423 31.700 -0.036 0.000 0.923 161 L N 2.615 123.827 121.223 -0.019 0.000 2.042 161 L HA -0.214 4.127 4.340 0.001 0.000 0.210 161 L C 2.144 179.017 176.870 0.005 0.000 1.076 161 L CA 2.035 56.873 54.840 -0.004 0.000 0.749 161 L CB -1.126 40.931 42.059 -0.002 0.000 0.893 161 L HN 0.279 nan 8.230 nan 0.000 0.432 162 E N -0.413 119.788 120.200 0.003 0.000 2.085 162 E HA -0.201 4.150 4.350 0.001 0.000 0.194 162 E C 2.313 178.925 176.600 0.020 0.000 0.994 162 E CA 1.699 58.104 56.400 0.009 0.000 0.801 162 E CB -0.781 28.922 29.700 0.005 0.000 0.743 162 E HN 0.491 nan 8.360 nan 0.000 0.453 163 V N 1.815 121.740 119.914 0.018 0.000 2.427 163 V HA -0.199 3.922 4.120 0.001 0.000 0.248 163 V C 2.365 178.509 176.094 0.082 0.000 1.051 163 V CA 1.020 63.345 62.300 0.042 0.000 1.048 163 V CB -0.338 31.495 31.823 0.018 0.000 0.666 163 V HN 0.191 nan 8.190 nan 0.000 0.456 164 I N 0.222 120.831 120.570 0.065 0.000 2.315 164 I HA -0.171 4.000 4.170 0.001 0.000 0.248 164 I C 2.487 178.654 176.117 0.083 0.000 1.117 164 I CA 1.470 62.833 61.300 0.105 0.000 1.404 164 I CB -1.116 36.929 38.000 0.074 0.000 1.071 164 I HN 0.484 nan 8.210 nan 0.000 0.419 165 E N 0.474 120.704 120.200 0.051 0.000 2.031 165 E HA -0.250 4.101 4.350 0.001 0.000 0.193 165 E C 2.305 178.927 176.600 0.035 0.000 0.994 165 E CA 1.147 57.568 56.400 0.034 0.000 0.800 165 E CB -0.257 29.455 29.700 0.020 0.000 0.752 165 E HN 0.383 nan 8.360 nan 0.000 0.447 166 R N 1.076 121.600 120.500 0.040 0.000 2.081 166 R HA -0.159 4.182 4.340 0.001 0.000 0.235 166 R C 1.327 177.654 176.300 0.045 0.000 1.131 166 R CA 1.803 57.926 56.100 0.038 0.000 0.960 166 R CB 0.024 30.347 30.300 0.038 0.000 0.856 166 R HN 0.029 nan 8.270 nan 0.000 0.436 167 D N -0.487 119.955 120.400 0.069 0.000 2.312 167 D HA -0.078 4.563 4.640 0.001 0.000 0.211 167 D C 1.141 177.459 176.300 0.030 0.000 0.964 167 D CA 1.550 55.587 54.000 0.061 0.000 0.877 167 D CB 0.262 41.140 40.800 0.130 0.000 0.924 167 D HN 0.460 nan 8.370 nan 0.000 0.515 168 T N -3.078 111.500 114.554 0.041 0.000 3.134 168 T HA 0.067 4.418 4.350 0.001 0.000 0.260 168 T C 1.189 175.903 174.700 0.024 0.000 1.027 168 T CA -0.284 61.837 62.100 0.035 0.000 0.913 168 T CB 0.469 69.366 68.868 0.049 0.000 1.046 168 T HN -0.192 nan 8.240 nan 0.000 0.553 169 D N 1.697 122.108 120.400 0.019 0.000 2.149 169 D HA -0.085 4.556 4.640 0.001 0.000 0.198 169 D C 0.841 177.150 176.300 0.015 0.000 0.990 169 D CA 1.040 55.047 54.000 0.011 0.000 0.839 169 D CB 0.321 41.129 40.800 0.014 0.000 0.948 169 D HN 0.249 nan 8.370 nan 0.000 0.460 170 R N 0.155 120.670 120.500 0.026 0.000 2.808 170 R HA 0.223 4.563 4.340 0.001 0.000 0.272 170 R C -1.194 175.129 176.300 0.038 0.000 0.995 170 R CA -0.805 55.319 56.100 0.040 0.000 0.917 170 R CB 0.925 31.248 30.300 0.040 0.000 1.217 170 R HN 0.019 nan 8.270 nan 0.000 0.471 171 D N 1.643 122.071 120.400 0.046 0.000 2.658 171 D HA -0.095 4.545 4.640 0.001 0.000 0.230 171 D C 0.018 176.235 176.300 -0.138 0.000 1.118 171 D CA 1.093 55.037 54.000 -0.094 0.000 0.848 171 D CB 0.198 40.956 40.800 -0.071 0.000 1.160 171 D HN 0.342 nan 8.370 nan 0.000 0.497 172 N N 2.540 121.065 118.700 -0.292 0.000 2.573 172 N HA 0.223 4.964 4.740 0.001 0.000 0.262 172 N C -1.187 174.133 175.510 -0.317 0.000 1.029 172 N CA -0.577 52.357 53.050 -0.192 0.000 0.882 172 N CB 0.502 38.899 38.487 -0.150 0.000 1.204 172 N HN 0.056 nan 8.380 nan 0.000 0.519 173 F N 2.293 122.197 119.950 -0.078 0.000 2.394 173 F HA 0.444 4.971 4.527 0.001 0.000 0.340 173 F C 0.481 176.233 175.800 -0.080 0.000 1.105 173 F CA -0.272 57.683 58.000 -0.075 0.000 1.124 173 F CB 1.328 40.297 39.000 -0.053 0.000 1.145 173 F HN 0.148 nan 8.300 nan 0.000 0.505 174 K N 1.267 121.719 120.400 0.087 0.000 2.464 174 K HA 0.458 4.779 4.320 0.001 0.000 0.253 174 K C -0.593 176.035 176.600 0.047 0.000 0.933 174 K CA -0.945 55.356 56.287 0.024 0.000 0.801 174 K CB 2.211 34.668 32.500 -0.070 0.000 1.271 174 K HN 0.685 nan 8.250 nan 0.000 0.430 175 S N 0.488 116.210 115.700 0.037 0.000 2.633 175 S HA 0.254 4.724 4.470 0.001 0.000 0.257 175 S C 1.276 175.897 174.600 0.035 0.000 1.265 175 S CA -0.037 58.185 58.200 0.038 0.000 0.980 175 S CB 0.974 64.191 63.200 0.030 0.000 1.017 175 S HN 0.699 nan 8.310 nan 0.000 0.577 176 A N 0.302 123.146 122.820 0.039 0.000 1.930 176 A HA -0.001 4.319 4.320 0.001 0.000 0.217 176 A C 2.027 179.633 177.584 0.037 0.000 1.175 176 A CA 1.561 53.623 52.037 0.041 0.000 0.627 176 A CB -1.191 17.837 19.000 0.047 0.000 0.815 176 A HN 0.842 nan 8.150 nan 0.000 0.443 177 E N 0.454 120.674 120.200 0.033 0.000 2.031 177 E HA -0.157 4.193 4.350 0.001 0.000 0.193 177 E C 1.903 178.525 176.600 0.037 0.000 0.994 177 E CA 1.581 58.000 56.400 0.032 0.000 0.800 177 E CB -0.337 29.380 29.700 0.027 0.000 0.752 177 E HN 0.744 nan 8.360 nan 0.000 0.447 178 E N 0.320 120.539 120.200 0.033 0.000 2.153 178 E HA -0.179 4.172 4.350 0.001 0.000 0.194 178 E C 1.986 178.616 176.600 0.051 0.000 0.988 178 E CA 0.909 57.330 56.400 0.034 0.000 0.811 178 E CB -0.165 29.539 29.700 0.007 0.000 0.746 178 E HN 0.274 nan 8.360 nan 0.000 0.466 179 A N 1.259 124.103 122.820 0.040 0.000 1.898 179 A HA -0.143 4.177 4.320 0.001 0.000 0.216 179 A C 2.170 179.806 177.584 0.087 0.000 1.181 179 A CA 0.915 52.986 52.037 0.057 0.000 0.620 179 A CB -0.482 18.539 19.000 0.036 0.000 0.819 179 A HN 0.225 nan 8.150 nan 0.000 0.442 180 L N 0.352 121.609 121.223 0.057 0.000 2.017 180 L HA -0.146 4.195 4.340 0.001 0.000 0.208 180 L C 2.055 178.956 176.870 0.051 0.000 1.073 180 L CA 2.485 57.349 54.840 0.039 0.000 0.745 180 L CB -0.637 41.438 42.059 0.026 0.000 0.894 180 L HN 0.516 nan 8.230 nan 0.000 0.432 181 E N -1.962 118.279 120.200 0.068 0.000 2.409 181 E HA -0.230 4.121 4.350 0.001 0.000 0.198 181 E C 1.414 178.085 176.600 0.119 0.000 1.024 181 E CA 0.844 57.287 56.400 0.072 0.000 0.861 181 E CB -0.128 29.612 29.700 0.067 0.000 0.788 181 E HN 0.606 nan 8.360 nan 0.000 0.521 182 Y N 0.041 120.335 120.300 -0.011 0.000 2.497 182 Y HA 0.182 4.732 4.550 0.001 0.000 0.265 182 Y C 1.464 177.351 175.900 -0.021 0.000 1.111 182 Y CA 0.873 58.966 58.100 -0.012 0.000 1.288 182 Y CB 0.959 39.414 38.460 -0.008 0.000 1.082 182 Y HN 0.052 nan 8.280 nan 0.000 0.536 183 G N 0.183 109.015 108.800 0.053 0.000 2.131 183 G HA2 -0.261 3.700 3.960 0.001 0.000 0.223 183 G HA3 -0.261 3.700 3.960 0.001 0.000 0.223 183 G C 0.810 175.712 174.900 0.003 0.000 0.990 183 G CA 0.415 45.501 45.100 -0.024 0.000 0.671 183 G HN 0.397 nan 8.290 nan 0.000 0.521 184 L N -0.014 121.255 121.223 0.078 0.000 2.270 184 L HA 0.380 4.721 4.340 0.001 0.000 0.210 184 L C 1.681 178.547 176.870 -0.006 0.000 1.104 184 L CA 1.271 56.143 54.840 0.053 0.000 0.804 184 L CB -0.162 41.956 42.059 0.099 0.000 0.937 184 L HN 0.624 nan 8.230 nan 0.000 0.450 185 I N -5.963 114.599 120.570 -0.014 0.000 3.145 185 I HA 0.372 4.542 4.170 0.001 0.000 0.313 185 I C -0.411 175.655 176.117 -0.085 0.000 1.122 185 I CA -0.806 60.457 61.300 -0.061 0.000 0.987 185 I CB 1.887 39.869 38.000 -0.031 0.000 1.236 185 I HN -0.232 nan 8.210 nan 0.000 0.453 186 D N 0.643 120.948 120.400 -0.159 0.000 2.423 186 D HA 0.168 4.809 4.640 0.001 0.000 0.212 186 D C 0.036 176.269 176.300 -0.111 0.000 1.060 186 D CA 0.713 54.622 54.000 -0.152 0.000 0.872 186 D CB 1.194 41.862 40.800 -0.220 0.000 1.012 186 D HN 0.474 nan 8.370 nan 0.000 0.503 187 K N 0.519 120.858 120.400 -0.103 0.000 2.568 187 K HA 0.411 4.732 4.320 0.001 0.000 0.273 187 K C -1.779 174.899 176.600 0.130 0.000 0.951 187 K CA -0.558 55.751 56.287 0.036 0.000 0.854 187 K CB 2.232 34.802 32.500 0.116 0.000 1.424 187 K HN -0.219 nan 8.250 nan 0.000 0.427 188 I N 5.108 125.740 120.570 0.103 0.000 2.328 188 I HA 0.232 4.403 4.170 0.001 0.000 0.287 188 I C -0.206 175.958 176.117 0.080 0.000 1.012 188 I CA -0.788 60.569 61.300 0.094 0.000 1.195 188 I CB 0.972 39.004 38.000 0.053 0.000 1.350 188 I HN 0.399 nan 8.210 nan 0.000 0.464 189 L N 6.391 127.662 121.223 0.080 0.000 2.416 189 L HA 0.225 4.566 4.340 0.001 0.000 0.272 189 L C 0.950 177.836 176.870 0.027 0.000 1.161 189 L CA 0.253 55.100 54.840 0.011 0.000 0.845 189 L CB 0.849 42.869 42.059 -0.065 0.000 1.119 189 L HN 0.654 nan 8.230 nan 0.000 0.464 190 T N -0.375 114.183 114.554 0.007 0.000 3.098 190 T HA 0.152 4.502 4.350 0.001 0.000 0.246 190 T C 0.406 175.241 174.700 0.225 0.000 0.983 190 T CA 0.161 62.286 62.100 0.043 0.000 1.094 190 T CB 0.178 68.980 68.868 -0.112 0.000 1.035 190 T HN 0.532 nan 8.240 nan 0.000 0.456 191 H N -0.651 118.423 119.070 0.007 0.000 2.651 191 H HA 0.571 5.127 4.556 0.001 0.000 0.353 191 H C 1.082 176.410 175.328 -0.001 0.000 1.178 191 H CA -0.655 55.396 56.048 0.004 0.000 1.224 191 H CB 1.625 31.391 29.762 0.006 0.000 1.702 191 H HN 0.049 nan 8.280 nan 0.000 0.550 192 L N 0.804 122.097 121.223 0.116 0.000 2.633 192 L HA 0.017 4.357 4.340 0.001 0.000 0.235 192 L C 1.627 178.526 176.870 0.048 0.000 1.163 192 L CA 2.147 57.015 54.840 0.046 0.000 0.859 192 L CB -2.199 39.860 42.059 0.001 0.000 0.973 192 L HN 0.922 nan 8.230 nan 0.000 0.451 193 E N -2.220 118.035 120.200 0.092 0.000 2.490 193 E HA 0.217 4.568 4.350 0.001 0.000 0.209 193 E C 1.811 178.450 176.600 0.066 0.000 0.971 193 E CA 1.096 57.542 56.400 0.077 0.000 0.988 193 E CB -1.185 28.568 29.700 0.089 0.000 1.029 193 E HN 1.146 nan 8.360 nan 0.000 0.496 194 H N -0.988 118.113 119.070 0.052 0.000 2.547 194 H HA 0.143 4.700 4.556 0.001 0.000 0.272 194 H C 1.199 176.496 175.328 -0.051 0.000 0.989 194 H CA 0.631 56.682 56.048 0.004 0.000 1.214 194 H CB -0.375 29.372 29.762 -0.025 0.000 1.389 194 H HN 0.535 nan 8.280 nan 0.000 0.577 195 H N 0.718 119.673 119.070 -0.192 0.000 2.646 195 H HA 0.079 4.636 4.556 0.001 0.000 0.325 195 H C 1.593 176.780 175.328 -0.235 0.000 1.075 195 H CA 0.068 55.873 56.048 -0.406 0.000 1.421 195 H CB 0.716 30.232 29.762 -0.410 0.000 1.461 195 H HN 0.814 nan 8.280 nan 0.000 0.525 196 H N 3.119 122.242 119.070 0.089 0.000 2.431 196 H HA -0.198 4.359 4.556 0.001 0.000 0.297 196 H C 1.484 176.915 175.328 0.172 0.000 1.115 196 H CA 2.006 58.138 56.048 0.139 0.000 1.277 196 H CB -0.367 29.458 29.762 0.105 0.000 1.372 196 H HN 0.616 nan 8.280 nan 0.000 0.516 197 H N 0.568 119.727 119.070 0.148 0.000 2.280 197 H HA -0.132 4.424 4.556 0.001 0.000 0.294 197 H C 1.452 176.826 175.328 0.076 0.000 1.064 197 H CA 1.943 58.070 56.048 0.132 0.000 1.208 197 H CB -0.802 28.852 29.762 -0.180 0.000 1.365 197 H HN 0.774 nan 8.280 nan 0.000 0.511 198 H N 0.000 119.171 119.070 0.168 0.000 2.539 198 H HA 0.000 4.557 4.556 0.001 0.000 0.296 198 H CA 0.000 56.103 56.048 0.092 0.000 1.023 198 H CB 0.000 29.781 29.762 0.032 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496