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 3p3v_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQPNIIXTRV DERLIHGQGQ LWVKFLNCNT VIVANDAVSE DKIQQSLXKT DATA SEQUENCE VIPSSIAIRF FSIQKVIDII HKASPAQSIF IVVKDLQDAK LLVEGGVPIT DATA SEQUENCE EINIGNIHKT DDKVAITQFI SLGETDKSAI RCLAHDHHVV FNTKTTPAGN DATA SEQUENCE SASDVDILDY I 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.013 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 Q N 0.899 120.711 119.800 0.020 0.000 2.479 3 Q HA 0.740 5.081 4.340 0.002 0.000 0.276 3 Q C -3.285 172.735 176.000 0.032 0.000 0.989 3 Q CA -1.412 54.401 55.803 0.016 0.000 0.864 3 Q CB 0.406 29.154 28.738 0.016 0.000 1.444 3 Q HN 0.586 nan 8.270 nan 0.000 0.388 4 P HA 0.281 nan 4.420 nan 0.000 0.278 4 P C -0.947 176.332 177.300 -0.035 0.000 1.238 4 P CA -0.401 62.671 63.100 -0.047 0.000 0.794 4 P CB 0.747 32.371 31.700 -0.127 0.000 0.955 5 N N 2.461 121.147 118.700 -0.024 0.000 2.767 5 N HA 0.211 4.952 4.740 0.002 0.000 0.238 5 N C -0.741 174.757 175.510 -0.019 0.000 1.083 5 N CA -0.340 52.700 53.050 -0.016 0.000 0.964 5 N CB -0.689 37.795 38.487 -0.004 0.000 1.252 5 N HN 0.308 nan 8.380 nan 0.000 0.512 6 I N 4.665 125.215 120.570 -0.033 0.000 2.301 6 I HA 0.179 4.351 4.170 0.002 0.000 0.292 6 I C 0.593 176.694 176.117 -0.026 0.000 1.046 6 I CA -0.536 60.740 61.300 -0.041 0.000 1.282 6 I CB 0.478 38.433 38.000 -0.076 0.000 1.409 6 I HN 0.228 nan 8.210 nan 0.000 0.484 10 R N 2.405 122.645 120.500 -0.434 0.000 2.599 10 R HA 0.765 5.106 4.340 0.002 0.000 0.295 10 R C -1.155 175.044 176.300 -0.169 0.000 0.963 10 R CA -0.625 55.311 56.100 -0.274 0.000 0.883 10 R CB 1.272 31.436 30.300 -0.226 0.000 1.171 10 R HN 0.439 nan 8.270 nan 0.000 0.450 11 V N 4.464 124.324 119.914 -0.090 0.000 2.385 11 V HA 0.263 4.384 4.120 0.002 0.000 0.269 11 V C -0.415 175.660 176.094 -0.033 0.000 1.043 11 V CA -0.087 62.183 62.300 -0.050 0.000 0.906 11 V CB 1.133 32.942 31.823 -0.023 0.000 0.995 11 V HN 0.716 nan 8.190 nan 0.000 0.467 12 D N 3.187 123.573 120.400 -0.023 0.000 2.764 12 D HA 0.175 4.817 4.640 0.002 0.000 0.227 12 D C 0.655 176.943 176.300 -0.021 0.000 1.347 12 D CA -0.454 53.544 54.000 -0.002 0.000 0.953 12 D CB 2.065 42.905 40.800 0.067 0.000 1.476 12 D HN 0.579 nan 8.370 nan 0.000 0.585 13 E N 1.576 121.710 120.200 -0.110 0.000 2.265 13 E HA -0.103 4.248 4.350 0.002 0.000 0.196 13 E C 1.127 177.733 176.600 0.011 0.000 0.996 13 E CA 0.796 57.120 56.400 -0.126 0.000 0.832 13 E CB 0.411 29.869 29.700 -0.403 0.000 0.756 13 E HN 0.313 nan 8.360 nan 0.000 0.491 14 R N -0.076 120.469 120.500 0.076 0.000 2.310 14 R HA 0.105 4.446 4.340 0.002 0.000 0.202 14 R C 1.055 177.464 176.300 0.181 0.000 0.933 14 R CA -0.046 56.158 56.100 0.173 0.000 1.054 14 R CB 0.011 30.439 30.300 0.213 0.000 0.985 14 R HN 0.082 nan 8.270 nan 0.000 0.489 15 L N -0.904 120.391 121.223 0.120 0.000 6.223 15 L HA -0.380 3.961 4.340 0.002 0.000 0.053 15 L C 1.137 178.074 176.870 0.113 0.000 2.244 15 L CA 1.326 56.228 54.840 0.104 0.000 1.647 15 L CB -0.972 41.145 42.059 0.097 0.000 2.769 15 L HN 0.150 nan 8.230 nan 0.000 1.016 16 I N -0.361 120.229 120.570 0.034 0.000 3.793 16 I HA 0.009 4.180 4.170 0.002 0.000 0.315 16 I C 1.846 177.937 176.117 -0.044 0.000 1.275 16 I CA 0.908 62.215 61.300 0.012 0.000 1.214 16 I CB -0.478 37.511 38.000 -0.019 0.000 1.018 16 I HN 0.297 nan 8.210 nan 0.000 0.439 17 H N -0.522 118.611 119.070 0.105 0.000 2.556 17 H HA 0.311 4.868 4.556 0.002 0.000 0.268 17 H C 1.222 176.599 175.328 0.081 0.000 0.996 17 H CA 0.729 56.828 56.048 0.084 0.000 1.157 17 H CB 0.136 29.945 29.762 0.078 0.000 1.355 17 H HN 0.420 nan 8.280 nan 0.000 0.597 18 G N -0.240 108.672 108.800 0.186 0.000 3.356 18 G HA2 0.078 4.040 3.960 0.002 0.000 0.178 18 G HA3 0.078 4.040 3.960 0.002 0.000 0.178 18 G C 0.466 175.435 174.900 0.115 0.000 1.130 18 G CA -0.326 44.864 45.100 0.150 0.000 0.800 18 G HN 0.064 nan 8.290 nan 0.000 0.669 19 Q N 0.451 120.327 119.800 0.127 0.000 2.437 19 Q HA 0.107 4.448 4.340 0.002 0.000 0.210 19 Q C 2.292 178.411 176.000 0.198 0.000 0.972 19 Q CA 1.110 56.980 55.803 0.111 0.000 0.903 19 Q CB -0.339 28.470 28.738 0.117 0.000 0.967 19 Q HN 0.539 nan 8.270 nan 0.000 0.486 20 G N 0.613 109.551 108.800 0.229 0.000 2.475 20 G HA2 -0.336 3.625 3.960 0.002 0.000 0.220 20 G HA3 -0.336 3.625 3.960 0.002 0.000 0.220 20 G C 1.188 176.024 174.900 -0.106 0.000 1.125 20 G CA 0.650 45.868 45.100 0.196 0.000 0.755 20 G HN 0.364 nan 8.290 nan 0.000 0.565 21 Q N -0.298 119.474 119.800 -0.048 0.000 2.135 21 Q HA -0.015 4.327 4.340 0.002 0.000 0.204 21 Q C 2.624 178.554 176.000 -0.117 0.000 0.981 21 Q CA 1.026 56.771 55.803 -0.096 0.000 0.856 21 Q CB -0.264 28.451 28.738 -0.040 0.000 0.902 21 Q HN 0.483 nan 8.270 nan 0.000 0.425 22 L N -1.498 119.653 121.223 -0.120 0.000 2.093 22 L HA -0.153 4.188 4.340 0.002 0.000 0.208 22 L C 2.019 178.741 176.870 -0.248 0.000 1.085 22 L CA 1.045 55.758 54.840 -0.211 0.000 0.755 22 L CB -0.480 41.392 42.059 -0.312 0.000 0.904 22 L HN 0.350 nan 8.230 nan 0.000 0.435 23 W N -0.416 120.797 121.300 -0.145 0.000 2.381 23 W HA -0.138 4.524 4.660 0.002 0.000 0.301 23 W C 2.505 178.916 176.519 -0.180 0.000 1.205 23 W CA 0.633 57.911 57.345 -0.111 0.000 1.285 23 W CB -0.571 28.825 29.460 -0.106 0.000 1.133 23 W HN -0.195 nan 8.180 nan 0.000 0.521 24 V N 1.210 120.989 119.914 -0.225 0.000 2.332 24 V HA -0.352 3.769 4.120 0.002 0.000 0.248 24 V C 2.541 178.590 176.094 -0.074 0.000 1.055 24 V CA 2.883 65.029 62.300 -0.257 0.000 1.038 24 V CB -1.566 30.041 31.823 -0.361 0.000 0.651 24 V HN 0.324 nan 8.190 nan 0.000 0.450 25 K N -0.503 119.864 120.400 -0.056 0.000 2.025 25 K HA -0.183 4.139 4.320 0.002 0.000 0.207 25 K C 2.003 178.614 176.600 0.018 0.000 1.049 25 K CA 1.742 58.013 56.287 -0.027 0.000 0.933 25 K CB -1.117 31.362 32.500 -0.034 0.000 0.714 25 K HN 0.450 nan 8.250 nan 0.000 0.438 26 F N 1.136 121.023 119.950 -0.105 0.000 2.126 26 F HA 0.004 4.532 4.527 0.002 0.000 0.299 26 F C 1.800 177.600 175.800 -0.001 0.000 1.096 26 F CA 1.480 59.429 58.000 -0.085 0.000 1.255 26 F CB 0.030 38.921 39.000 -0.181 0.000 0.997 26 F HN 0.067 nan 8.300 nan 0.000 0.479 27 L N -0.059 121.215 121.223 0.084 0.000 2.591 27 L HA 0.042 4.383 4.340 0.002 0.000 0.228 27 L C 0.721 177.570 176.870 -0.036 0.000 1.133 27 L CA 0.474 55.328 54.840 0.022 0.000 0.880 27 L CB -0.747 41.442 42.059 0.218 0.000 1.033 27 L HN 0.221 nan 8.230 nan 0.000 0.450 28 N N -0.509 118.160 118.700 -0.051 0.000 2.725 28 N HA -0.190 4.551 4.740 0.002 0.000 0.249 28 N C -0.192 175.307 175.510 -0.019 0.000 1.103 28 N CA 0.280 53.301 53.050 -0.048 0.000 0.707 28 N CB -1.570 36.874 38.487 -0.070 0.000 1.043 28 N HN 0.262 nan 8.380 nan 0.000 0.553 29 C N 0.847 120.149 119.300 0.003 0.000 2.653 29 C HA 0.161 4.622 4.460 0.002 0.000 0.421 29 C C 1.791 176.781 174.990 -0.001 0.000 1.334 29 C CA 0.130 59.161 59.018 0.022 0.000 1.885 29 C CB 0.067 27.846 27.740 0.066 0.000 2.645 29 C HN 0.661 nan 8.230 nan 0.000 0.601 30 N N 0.385 119.086 118.700 0.001 0.000 2.230 30 N HA 0.057 4.798 4.740 0.002 0.000 0.202 30 N C -0.354 175.148 175.510 -0.015 0.000 1.119 30 N CA -0.002 53.042 53.050 -0.011 0.000 0.851 30 N CB 0.222 38.702 38.487 -0.011 0.000 0.990 30 N HN 0.596 nan 8.380 nan 0.000 0.497 31 T N -0.112 114.440 114.554 -0.003 0.000 3.032 31 T HA 0.431 4.782 4.350 0.002 0.000 0.312 31 T C -1.277 173.425 174.700 0.004 0.000 1.078 31 T CA -0.595 61.493 62.100 -0.020 0.000 1.028 31 T CB 2.273 71.132 68.868 -0.015 0.000 1.091 31 T HN -0.169 nan 8.240 nan 0.000 0.457 32 V N 4.287 124.172 119.914 -0.047 0.000 2.495 32 V HA 0.569 4.690 4.120 0.002 0.000 0.298 32 V C -0.469 175.531 176.094 -0.157 0.000 1.031 32 V CA -0.803 61.492 62.300 -0.008 0.000 0.871 32 V CB 1.681 33.501 31.823 -0.006 0.000 0.988 32 V HN 0.798 nan 8.190 nan 0.000 0.432 33 I N 4.864 125.361 120.570 -0.121 0.000 2.355 33 I HA 0.372 4.543 4.170 0.002 0.000 0.288 33 I C -0.443 175.576 176.117 -0.163 0.000 0.999 33 I CA -0.768 60.402 61.300 -0.217 0.000 1.163 33 I CB 1.968 39.908 38.000 -0.100 0.000 1.316 33 I HN 0.262 nan 8.210 nan 0.000 0.454 34 V N 6.368 126.150 119.914 -0.220 0.000 2.339 34 V HA 0.331 4.452 4.120 0.002 0.000 0.261 34 V C 0.698 176.790 176.094 -0.003 0.000 1.058 34 V CA -0.397 61.866 62.300 -0.063 0.000 0.897 34 V CB 0.969 32.821 31.823 0.049 0.000 1.052 34 V HN 0.817 nan 8.190 nan 0.000 0.480 35 A N 5.574 128.399 122.820 0.010 0.000 2.478 35 A HA 0.611 4.932 4.320 0.002 0.000 0.327 35 A C 0.173 177.787 177.584 0.051 0.000 1.431 35 A CA -0.262 51.804 52.037 0.048 0.000 1.014 35 A CB -0.135 18.871 19.000 0.011 0.000 1.143 35 A HN 0.769 nan 8.150 nan 0.000 0.532 36 N N 2.204 120.955 118.700 0.084 0.000 2.600 36 N HA 0.036 4.778 4.740 0.002 0.000 0.272 36 N C -0.890 174.670 175.510 0.083 0.000 1.095 36 N CA -0.382 52.711 53.050 0.072 0.000 0.993 36 N CB 1.486 40.018 38.487 0.074 0.000 1.603 36 N HN 0.324 nan 8.380 nan 0.000 0.526 37 D N 2.404 122.841 120.400 0.062 0.000 2.092 37 D HA -0.084 4.557 4.640 0.002 0.000 0.193 37 D C 1.831 178.165 176.300 0.056 0.000 0.994 37 D CA 1.851 55.886 54.000 0.058 0.000 0.828 37 D CB -0.184 40.640 40.800 0.040 0.000 0.963 37 D HN 0.685 nan 8.370 nan 0.000 0.450 38 A N 0.617 123.465 122.820 0.046 0.000 1.873 38 A HA -0.182 4.139 4.320 0.002 0.000 0.218 38 A C 2.538 180.145 177.584 0.038 0.000 1.193 38 A CA 1.729 53.788 52.037 0.037 0.000 0.629 38 A CB -0.917 18.102 19.000 0.033 0.000 0.826 38 A HN 0.170 nan 8.150 nan 0.000 0.447 39 V N 1.044 120.989 119.914 0.052 0.000 2.626 39 V HA -0.205 3.916 4.120 0.002 0.000 0.252 39 V C 2.860 178.981 176.094 0.044 0.000 1.067 39 V CA 2.159 64.483 62.300 0.040 0.000 1.081 39 V CB -0.796 31.074 31.823 0.079 0.000 0.686 39 V HN 0.838 nan 8.190 nan 0.000 0.468 40 S N -0.396 115.363 115.700 0.097 0.000 2.474 40 S HA -0.105 4.366 4.470 0.002 0.000 0.235 40 S C 1.539 176.185 174.600 0.078 0.000 0.997 40 S CA 0.981 59.260 58.200 0.132 0.000 0.949 40 S CB -0.168 63.131 63.200 0.165 0.000 0.766 40 S HN 0.636 nan 8.310 nan 0.000 0.517 41 E N 0.802 121.028 120.200 0.044 0.000 2.498 41 E HA 0.187 4.538 4.350 0.002 0.000 0.203 41 E C -0.545 176.055 176.600 -0.001 0.000 1.013 41 E CA 0.080 56.495 56.400 0.025 0.000 0.927 41 E CB 0.164 29.879 29.700 0.026 0.000 1.012 41 E HN 0.493 nan 8.360 nan 0.000 0.482 42 D N 1.261 121.647 120.400 -0.023 0.000 2.485 42 D HA 0.114 4.755 4.640 0.002 0.000 0.229 42 D C 0.755 176.999 176.300 -0.094 0.000 1.101 42 D CA -0.173 53.800 54.000 -0.045 0.000 0.906 42 D CB 0.526 41.304 40.800 -0.036 0.000 1.019 42 D HN -0.190 nan 8.370 nan 0.000 0.516 43 K N 2.313 122.668 120.400 -0.075 0.000 2.211 43 K HA -0.033 4.288 4.320 0.002 0.000 0.203 43 K C 1.781 178.314 176.600 -0.112 0.000 1.050 43 K CA 0.617 56.844 56.287 -0.099 0.000 0.945 43 K CB 0.536 33.005 32.500 -0.053 0.000 0.732 43 K HN 0.489 nan 8.250 nan 0.000 0.451 44 I N 0.917 121.439 120.570 -0.079 0.000 2.202 44 I HA -0.284 3.888 4.170 0.002 0.000 0.242 44 I C 2.645 178.712 176.117 -0.082 0.000 1.091 44 I CA 1.159 62.421 61.300 -0.064 0.000 1.368 44 I CB -0.094 37.883 38.000 -0.038 0.000 1.058 44 I HN 0.125 nan 8.210 nan 0.000 0.410 45 Q N 0.824 120.565 119.800 -0.098 0.000 2.119 45 Q HA -0.205 4.136 4.340 0.002 0.000 0.201 45 Q C 2.107 177.959 176.000 -0.247 0.000 0.972 45 Q CA 1.634 57.383 55.803 -0.090 0.000 0.847 45 Q CB -0.109 28.598 28.738 -0.052 0.000 0.903 45 Q HN 0.469 nan 8.270 nan 0.000 0.433 46 Q N -0.882 118.639 119.800 -0.466 0.000 2.050 46 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 46 Q C 2.184 177.912 176.000 -0.453 0.000 0.980 46 Q CA 1.522 56.751 55.803 -0.957 0.000 0.840 46 Q CB -0.352 27.837 28.738 -0.916 0.000 0.898 46 Q HN 0.349 nan 8.270 nan 0.000 0.424 47 S N 0.231 115.800 115.700 -0.218 0.000 2.359 47 S HA -0.134 4.337 4.470 0.002 0.000 0.224 47 S C 0.992 175.573 174.600 -0.032 0.000 1.035 47 S CA 0.423 58.573 58.200 -0.083 0.000 1.018 47 S CB -0.293 62.875 63.200 -0.052 0.000 0.876 47 S HN 0.205 nan 8.310 nan 0.000 0.448 51 T N -1.072 113.523 114.554 0.069 0.000 3.100 51 T HA 0.033 4.384 4.350 0.002 0.000 0.253 51 T C 1.530 176.259 174.700 0.048 0.000 1.118 51 T CA 0.681 62.812 62.100 0.052 0.000 1.058 51 T CB 0.115 69.013 68.868 0.051 0.000 0.953 51 T HN 0.039 nan 8.240 nan 0.000 0.515 52 V N -0.199 119.746 119.914 0.051 0.000 3.621 52 V HA 0.528 4.649 4.120 0.002 0.000 0.285 52 V C 0.450 176.553 176.094 0.014 0.000 1.346 52 V CA -0.807 61.519 62.300 0.042 0.000 1.104 52 V CB -1.133 30.730 31.823 0.066 0.000 0.913 52 V HN 0.676 nan 8.190 nan 0.000 0.432 53 I N -3.110 117.465 120.570 0.007 0.000 2.785 53 I HA 0.795 4.966 4.170 0.002 0.000 0.302 53 I C -2.810 173.301 176.117 -0.010 0.000 1.069 53 I CA -2.700 58.592 61.300 -0.013 0.000 1.045 53 I CB 1.545 39.527 38.000 -0.031 0.000 1.236 53 I HN -0.158 nan 8.210 nan 0.000 0.429 54 P HA 0.044 nan 4.420 nan 0.000 0.265 54 P C 0.653 177.946 177.300 -0.012 0.000 1.187 54 P CA 0.042 63.134 63.100 -0.014 0.000 0.766 54 P CB 0.704 32.391 31.700 -0.021 0.000 0.820 55 S N 0.199 115.896 115.700 -0.006 0.000 2.507 55 S HA -0.126 4.345 4.470 0.002 0.000 0.235 55 S C 1.547 176.142 174.600 -0.008 0.000 0.988 55 S CA 0.966 59.164 58.200 -0.003 0.000 0.944 55 S CB -0.907 62.294 63.200 0.001 0.000 0.762 55 S HN 0.521 nan 8.310 nan 0.000 0.526 56 S N 0.826 116.519 115.700 -0.012 0.000 2.561 56 S HA 0.269 4.740 4.470 0.002 0.000 0.225 56 S C 0.479 175.068 174.600 -0.019 0.000 0.977 56 S CA -0.352 57.840 58.200 -0.014 0.000 0.926 56 S CB -0.690 62.501 63.200 -0.015 0.000 0.769 56 S HN 0.550 nan 8.310 nan 0.000 0.533 57 I N 2.062 122.617 120.570 -0.025 0.000 2.353 57 I HA 0.490 4.662 4.170 0.002 0.000 0.293 57 I C 0.400 176.489 176.117 -0.045 0.000 0.992 57 I CA -0.853 60.426 61.300 -0.034 0.000 1.268 57 I CB 1.477 39.453 38.000 -0.040 0.000 1.387 57 I HN 0.162 nan 8.210 nan 0.000 0.478 58 A N 7.688 130.477 122.820 -0.053 0.000 2.362 58 A HA 0.560 4.881 4.320 0.002 0.000 0.276 58 A C -0.519 176.983 177.584 -0.136 0.000 1.153 58 A CA -0.139 51.853 52.037 -0.076 0.000 0.813 58 A CB 0.340 19.303 19.000 -0.061 0.000 1.081 58 A HN 0.738 nan 8.150 nan 0.000 0.507 59 I N 2.596 123.046 120.570 -0.200 0.000 2.509 59 I HA 0.616 4.787 4.170 0.002 0.000 0.293 59 I C -0.788 174.969 176.117 -0.600 0.000 1.020 59 I CA -0.847 60.223 61.300 -0.383 0.000 1.088 59 I CB 1.251 39.036 38.000 -0.359 0.000 1.267 59 I HN 0.616 nan 8.210 nan 0.000 0.430 60 R N 6.388 126.371 120.500 -0.860 0.000 2.628 60 R HA 0.423 4.764 4.340 0.002 0.000 0.288 60 R C -1.814 173.723 176.300 -1.271 0.000 0.980 60 R CA -0.604 54.840 56.100 -1.093 0.000 0.891 60 R CB 1.647 31.116 30.300 -1.385 0.000 1.188 60 R HN 0.469 nan 8.270 nan 0.000 0.450 61 F N 3.127 122.768 119.950 -0.516 0.000 2.359 61 F HA 0.427 4.955 4.527 0.002 0.000 0.370 61 F C -0.371 175.392 175.800 -0.062 0.000 1.077 61 F CA -0.621 57.241 58.000 -0.230 0.000 1.136 61 F CB 0.514 39.458 39.000 -0.095 0.000 1.387 61 F HN 0.203 nan 8.300 nan 0.000 0.468 62 F N 0.587 120.587 119.950 0.084 0.000 2.480 62 F HA 0.505 5.033 4.527 0.002 0.000 0.329 62 F C 0.737 176.563 175.800 0.043 0.000 1.091 62 F CA -1.973 56.056 58.000 0.048 0.000 0.972 62 F CB 1.670 40.670 39.000 -0.001 0.000 1.150 62 F HN 0.326 nan 8.300 nan 0.000 0.467 63 S N 2.695 118.534 115.700 0.231 0.000 2.596 63 S HA 0.185 4.656 4.470 0.002 0.000 0.260 63 S C 1.318 175.971 174.600 0.088 0.000 1.336 63 S CA -0.690 57.583 58.200 0.122 0.000 0.993 63 S CB 0.533 63.777 63.200 0.074 0.000 0.923 63 S HN 0.411 nan 8.310 nan 0.000 0.567 64 I N 0.743 121.344 120.570 0.051 0.000 2.163 64 I HA -0.147 4.024 4.170 0.002 0.000 0.243 64 I C 2.768 178.886 176.117 0.002 0.000 1.085 64 I CA 1.745 63.060 61.300 0.024 0.000 1.347 64 I CB -1.766 36.241 38.000 0.012 0.000 1.044 64 I HN 0.792 nan 8.210 nan 0.000 0.408 65 Q N 1.413 121.210 119.800 -0.004 0.000 2.119 65 Q HA -0.226 4.115 4.340 0.002 0.000 0.201 65 Q C 2.113 178.079 176.000 -0.057 0.000 0.972 65 Q CA 1.796 57.585 55.803 -0.023 0.000 0.847 65 Q CB -0.172 28.556 28.738 -0.017 0.000 0.903 65 Q HN 0.262 nan 8.270 nan 0.000 0.433 66 K N -0.753 119.602 120.400 -0.075 0.000 2.057 66 K HA -0.081 4.241 4.320 0.002 0.000 0.207 66 K C 1.770 178.207 176.600 -0.271 0.000 1.049 66 K CA 1.563 57.731 56.287 -0.199 0.000 0.931 66 K CB -0.570 31.787 32.500 -0.238 0.000 0.714 66 K HN 0.146 nan 8.250 nan 0.000 0.440 67 V N 1.118 120.949 119.914 -0.138 0.000 2.287 67 V HA -0.264 3.857 4.120 0.002 0.000 0.248 67 V C 2.284 178.325 176.094 -0.088 0.000 1.053 67 V CA 2.086 64.338 62.300 -0.080 0.000 1.027 67 V CB -0.446 31.394 31.823 0.029 0.000 0.646 67 V HN 0.307 nan 8.190 nan 0.000 0.447 68 I N 0.252 120.787 120.570 -0.059 0.000 2.208 68 I HA -0.249 3.922 4.170 0.002 0.000 0.245 68 I C 2.118 178.225 176.117 -0.016 0.000 1.097 68 I CA 1.716 63.000 61.300 -0.027 0.000 1.363 68 I CB -0.436 37.554 38.000 -0.017 0.000 1.051 68 I HN 0.333 nan 8.210 nan 0.000 0.413 69 D N -0.017 120.347 120.400 -0.060 0.000 2.289 69 D HA 0.014 4.656 4.640 0.002 0.000 0.207 69 D C 1.912 178.171 176.300 -0.069 0.000 0.966 69 D CA 1.048 55.015 54.000 -0.055 0.000 0.868 69 D CB 0.461 41.214 40.800 -0.079 0.000 0.943 69 D HN 0.371 nan 8.370 nan 0.000 0.514 70 I N -0.247 120.243 120.570 -0.134 0.000 4.288 70 I HA 0.037 4.209 4.170 0.002 0.000 0.331 70 I C 1.565 177.622 176.117 -0.099 0.000 1.322 70 I CA -0.025 61.185 61.300 -0.149 0.000 1.149 70 I CB 0.594 38.397 38.000 -0.327 0.000 1.112 70 I HN -0.239 nan 8.210 nan 0.000 0.403 71 I N 1.054 121.553 120.570 -0.118 0.000 2.361 71 I HA -0.307 3.864 4.170 0.002 0.000 0.251 71 I C 1.791 177.777 176.117 -0.220 0.000 1.133 71 I CA 2.145 63.343 61.300 -0.170 0.000 1.413 71 I CB -0.320 37.530 38.000 -0.251 0.000 1.073 71 I HN 0.268 nan 8.210 nan 0.000 0.424 72 H N -0.122 118.932 119.070 -0.028 0.000 2.556 72 H HA 0.094 4.651 4.556 0.002 0.000 0.268 72 H C 1.438 176.756 175.328 -0.016 0.000 0.996 72 H CA 0.548 56.584 56.048 -0.020 0.000 1.157 72 H CB -0.020 29.728 29.762 -0.023 0.000 1.355 72 H HN 0.295 nan 8.280 nan 0.000 0.597 73 K N 0.461 120.889 120.400 0.046 0.000 2.404 73 K HA 0.258 4.579 4.320 0.002 0.000 0.194 73 K C 0.643 177.254 176.600 0.018 0.000 1.023 73 K CA -0.020 56.284 56.287 0.028 0.000 1.094 73 K CB 0.723 33.230 32.500 0.011 0.000 0.841 73 K HN 0.143 nan 8.250 nan 0.000 0.523 74 A N 2.178 125.001 122.820 0.006 0.000 2.531 74 A HA 0.084 4.405 4.320 0.002 0.000 0.236 74 A C 0.566 178.156 177.584 0.011 0.000 1.062 74 A CA -0.100 51.941 52.037 0.007 0.000 0.760 74 A CB 0.158 19.151 19.000 -0.011 0.000 0.995 74 A HN 0.313 nan 8.150 nan 0.000 0.501 75 S N 2.509 118.216 115.700 0.012 0.000 2.601 75 S HA 0.427 4.899 4.470 0.002 0.000 0.271 75 S C -1.665 172.940 174.600 0.007 0.000 1.305 75 S CA -0.812 57.395 58.200 0.011 0.000 1.022 75 S CB 0.742 63.948 63.200 0.010 0.000 0.940 75 S HN 0.520 nan 8.310 nan 0.000 0.525 76 P HA -0.040 nan 4.420 nan 0.000 0.221 76 P C 1.220 178.522 177.300 0.003 0.000 1.145 76 P CA 1.491 64.594 63.100 0.005 0.000 0.795 76 P CB -0.318 31.386 31.700 0.006 0.000 0.775 77 A N -0.741 122.080 122.820 0.003 0.000 2.119 77 A HA -0.098 4.224 4.320 0.002 0.000 0.217 77 A C 1.327 178.912 177.584 0.000 0.000 1.153 77 A CA 0.512 52.549 52.037 0.001 0.000 0.692 77 A CB -0.848 18.152 19.000 0.000 0.000 0.799 77 A HN 0.262 nan 8.150 nan 0.000 0.458 78 Q N 1.354 121.155 119.800 0.002 0.000 2.295 78 Q HA 0.322 4.664 4.340 0.002 0.000 0.259 78 Q C -0.564 175.438 176.000 0.003 0.000 0.976 78 Q CA -0.184 55.620 55.803 0.002 0.000 0.923 78 Q CB 0.781 29.520 28.738 0.003 0.000 1.185 78 Q HN 0.471 nan 8.270 nan 0.000 0.410 79 S N 3.359 119.063 115.700 0.008 0.000 2.423 79 S HA 0.523 4.994 4.470 0.002 0.000 0.317 79 S C -0.163 174.457 174.600 0.034 0.000 1.065 79 S CA -0.745 57.465 58.200 0.018 0.000 1.111 79 S CB 0.376 63.586 63.200 0.016 0.000 0.968 79 S HN 0.447 nan 8.310 nan 0.000 0.474 80 I N 3.670 124.261 120.570 0.035 0.000 2.336 80 I HA 0.418 4.589 4.170 0.002 0.000 0.292 80 I C -0.651 175.521 176.117 0.092 0.000 0.991 80 I CA -0.766 60.559 61.300 0.042 0.000 1.227 80 I CB 1.146 39.145 38.000 -0.003 0.000 1.366 80 I HN 0.650 nan 8.210 nan 0.000 0.466 81 F N 7.961 127.888 119.950 -0.038 0.000 2.411 81 F HA 0.611 5.139 4.527 0.002 0.000 0.352 81 F C -0.569 175.198 175.800 -0.054 0.000 1.123 81 F CA -0.516 57.463 58.000 -0.035 0.000 1.044 81 F CB 0.712 39.707 39.000 -0.007 0.000 1.135 81 F HN 0.213 nan 8.300 nan 0.000 0.461 82 I N 7.229 127.468 120.570 -0.552 0.000 2.377 82 I HA 0.434 4.606 4.170 0.002 0.000 0.293 82 I C -1.009 174.701 176.117 -0.679 0.000 0.987 82 I CA -1.123 59.914 61.300 -0.438 0.000 1.185 82 I CB 1.804 39.646 38.000 -0.263 0.000 1.341 82 I HN 0.373 nan 8.210 nan 0.000 0.455 83 V N 7.827 127.514 119.914 -0.379 0.000 2.540 83 V HA 0.673 4.794 4.120 0.002 0.000 0.302 83 V C -0.543 175.482 176.094 -0.114 0.000 1.035 83 V CA -0.388 61.763 62.300 -0.249 0.000 0.873 83 V CB 2.140 33.939 31.823 -0.040 0.000 0.992 83 V HN 0.505 nan 8.190 nan 0.000 0.428 84 V N 3.634 123.491 119.914 -0.094 0.000 3.001 84 V HA 0.626 4.747 4.120 0.002 0.000 0.314 84 V C 0.741 176.818 176.094 -0.027 0.000 1.099 84 V CA -0.596 61.676 62.300 -0.047 0.000 0.989 84 V CB 1.725 33.517 31.823 -0.051 0.000 1.040 84 V HN 0.854 nan 8.190 nan 0.000 0.434 85 K N 0.643 121.037 120.400 -0.009 0.000 2.228 85 K HA 0.045 4.366 4.320 0.002 0.000 0.202 85 K C 0.116 176.700 176.600 -0.027 0.000 1.051 85 K CA 1.552 57.833 56.287 -0.009 0.000 0.960 85 K CB 0.190 32.695 32.500 0.008 0.000 0.743 85 K HN 1.069 nan 8.250 nan 0.000 0.458 86 D N -2.627 117.760 120.400 -0.023 0.000 2.615 86 D HA 0.040 4.682 4.640 0.002 0.000 0.267 86 D C 0.484 176.774 176.300 -0.016 0.000 1.236 86 D CA -0.686 53.300 54.000 -0.024 0.000 0.839 86 D CB 0.369 41.158 40.800 -0.019 0.000 1.380 86 D HN -0.144 nan 8.370 nan 0.000 0.433 87 L N -0.219 120.996 121.223 -0.013 0.000 2.141 87 L HA -0.119 4.222 4.340 0.002 0.000 0.209 87 L C 2.200 179.074 176.870 0.006 0.000 1.094 87 L CA 0.974 55.817 54.840 0.005 0.000 0.763 87 L CB -0.343 41.710 42.059 -0.009 0.000 0.908 87 L HN 0.398 nan 8.230 nan 0.000 0.437 88 Q N -0.160 119.639 119.800 -0.003 0.000 2.124 88 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 88 Q C 1.730 177.726 176.000 -0.008 0.000 0.977 88 Q CA 1.389 57.190 55.803 -0.002 0.000 0.850 88 Q CB -0.286 28.452 28.738 -0.001 0.000 0.901 88 Q HN 0.508 nan 8.270 nan 0.000 0.429 89 D N 0.445 120.840 120.400 -0.010 0.000 2.144 89 D HA -0.069 4.572 4.640 0.002 0.000 0.200 89 D C 1.754 178.037 176.300 -0.028 0.000 0.978 89 D CA 1.256 55.247 54.000 -0.015 0.000 0.833 89 D CB -0.097 40.697 40.800 -0.010 0.000 0.961 89 D HN 0.218 nan 8.370 nan 0.000 0.470 90 A N 1.000 123.803 122.820 -0.028 0.000 1.902 90 A HA -0.227 4.094 4.320 0.002 0.000 0.217 90 A C 2.080 179.628 177.584 -0.061 0.000 1.181 90 A CA 1.823 53.834 52.037 -0.044 0.000 0.623 90 A CB -0.506 18.483 19.000 -0.018 0.000 0.818 90 A HN 0.181 nan 8.150 nan 0.000 0.443 91 K N -0.262 120.114 120.400 -0.041 0.000 2.063 91 K HA -0.096 4.225 4.320 0.002 0.000 0.208 91 K C 1.871 178.414 176.600 -0.095 0.000 1.048 91 K CA 1.445 57.689 56.287 -0.072 0.000 0.928 91 K CB -0.333 32.155 32.500 -0.021 0.000 0.713 91 K HN 0.488 nan 8.250 nan 0.000 0.442 92 L N 0.911 122.101 121.223 -0.055 0.000 2.046 92 L HA -0.209 4.133 4.340 0.002 0.000 0.208 92 L C 2.395 179.229 176.870 -0.061 0.000 1.077 92 L CA 1.043 55.855 54.840 -0.047 0.000 0.747 92 L CB -0.405 41.640 42.059 -0.024 0.000 0.896 92 L HN 0.240 nan 8.230 nan 0.000 0.432 93 L N -1.156 120.027 121.223 -0.067 0.000 2.046 93 L HA -0.186 4.155 4.340 0.002 0.000 0.208 93 L C 2.530 179.344 176.870 -0.093 0.000 1.077 93 L CA 0.834 55.633 54.840 -0.069 0.000 0.747 93 L CB -0.549 41.467 42.059 -0.071 0.000 0.896 93 L HN 0.054 nan 8.230 nan 0.000 0.432 94 V N -0.084 119.742 119.914 -0.147 0.000 2.295 94 V HA -0.270 3.851 4.120 0.002 0.000 0.246 94 V C 2.360 178.316 176.094 -0.229 0.000 1.049 94 V CA 1.808 63.977 62.300 -0.217 0.000 1.024 94 V CB -0.466 31.152 31.823 -0.341 0.000 0.648 94 V HN 0.445 nan 8.190 nan 0.000 0.447 95 E N 0.289 120.346 120.200 -0.237 0.000 2.160 95 E HA -0.177 4.174 4.350 0.002 0.000 0.195 95 E C 2.159 178.741 176.600 -0.031 0.000 0.991 95 E CA 1.200 57.538 56.400 -0.103 0.000 0.810 95 E CB -0.425 29.248 29.700 -0.046 0.000 0.742 95 E HN 0.650 nan 8.360 nan 0.000 0.466 96 G N -0.429 108.348 108.800 -0.038 0.000 2.848 96 G HA2 0.059 4.020 3.960 0.002 0.000 0.208 96 G HA3 0.059 4.020 3.960 0.002 0.000 0.208 96 G C 1.035 175.944 174.900 0.015 0.000 1.152 96 G CA 0.351 45.445 45.100 -0.010 0.000 0.789 96 G HN 0.418 nan 8.290 nan 0.000 0.531 97 G N -1.295 107.513 108.800 0.013 0.000 2.141 97 G HA2 -0.237 3.724 3.960 0.002 0.000 0.231 97 G HA3 -0.237 3.724 3.960 0.002 0.000 0.231 97 G C 0.258 175.226 174.900 0.114 0.000 0.984 97 G CA 0.004 45.139 45.100 0.058 0.000 0.660 97 G HN 0.682 nan 8.290 nan 0.000 0.525 98 V N 2.455 122.385 119.914 0.028 0.000 2.529 98 V HA 0.328 4.449 4.120 0.002 0.000 0.292 98 V C -1.015 175.053 176.094 -0.042 0.000 1.028 98 V CA -0.433 61.846 62.300 -0.035 0.000 1.074 98 V CB 1.143 32.921 31.823 -0.075 0.000 0.958 98 V HN 0.265 nan 8.190 nan 0.000 0.481 99 P HA 0.339 nan 4.420 nan 0.000 0.238 99 P C -0.569 176.694 177.300 -0.062 0.000 1.794 99 P CA 0.110 63.193 63.100 -0.028 0.000 1.088 99 P CB -0.052 31.648 31.700 -0.001 0.000 1.923 100 I N 2.479 123.002 120.570 -0.078 0.000 2.355 100 I HA 0.185 4.356 4.170 0.002 0.000 0.288 100 I C 1.427 177.481 176.117 -0.105 0.000 0.999 100 I CA -0.149 61.087 61.300 -0.106 0.000 1.163 100 I CB 1.819 39.741 38.000 -0.130 0.000 1.316 100 I HN 0.094 nan 8.210 nan 0.000 0.454 101 T N 0.412 114.906 114.554 -0.101 0.000 2.985 101 T HA 0.240 4.591 4.350 0.002 0.000 0.254 101 T C 0.306 174.917 174.700 -0.148 0.000 1.021 101 T CA -0.161 61.882 62.100 -0.095 0.000 0.957 101 T CB 0.283 69.121 68.868 -0.050 0.000 1.047 101 T HN 0.552 nan 8.240 nan 0.000 0.511 102 E N 0.242 120.336 120.200 -0.176 0.000 2.308 102 E HA 0.635 4.986 4.350 0.002 0.000 0.275 102 E C -1.784 174.667 176.600 -0.249 0.000 0.890 102 E CA -0.923 55.346 56.400 -0.220 0.000 0.754 102 E CB 1.887 31.503 29.700 -0.140 0.000 1.207 102 E HN 0.326 nan 8.360 nan 0.000 0.426 103 I N 3.707 124.081 120.570 -0.327 0.000 2.436 103 I HA 0.265 4.436 4.170 0.002 0.000 0.289 103 I C -0.355 175.717 176.117 -0.076 0.000 1.010 103 I CA -0.859 60.313 61.300 -0.213 0.000 1.098 103 I CB 1.830 39.711 38.000 -0.199 0.000 1.266 103 I HN 0.488 nan 8.210 nan 0.000 0.434 104 N N 7.827 126.458 118.700 -0.115 0.000 2.414 104 N HA 0.339 5.080 4.740 0.002 0.000 0.256 104 N C -0.905 174.574 175.510 -0.053 0.000 1.029 104 N CA -0.412 52.564 53.050 -0.124 0.000 0.948 104 N CB 0.872 39.173 38.487 -0.310 0.000 1.102 104 N HN 0.519 nan 8.380 nan 0.000 0.496 105 I N 3.733 124.314 120.570 0.020 0.000 2.291 105 I HA 0.163 4.334 4.170 0.002 0.000 0.292 105 I C 1.487 177.598 176.117 -0.010 0.000 1.064 105 I CA -0.438 60.871 61.300 0.014 0.000 1.269 105 I CB 1.241 39.251 38.000 0.017 0.000 1.418 105 I HN 0.666 nan 8.210 nan 0.000 0.485 106 G N 5.554 114.344 108.800 -0.016 0.000 2.524 106 G HA2 0.040 4.001 3.960 0.002 0.000 0.210 106 G HA3 0.040 4.001 3.960 0.002 0.000 0.210 106 G C 0.207 175.135 174.900 0.048 0.000 1.187 106 G CA 0.138 45.240 45.100 0.003 0.000 0.825 106 G HN 0.584 nan 8.290 nan 0.000 0.558 107 N N -0.772 117.954 118.700 0.042 0.000 2.454 107 N HA 0.565 5.306 4.740 0.002 0.000 0.291 107 N C -1.602 173.867 175.510 -0.067 0.000 1.079 107 N CA -0.345 52.746 53.050 0.068 0.000 0.893 107 N CB 2.733 41.272 38.487 0.087 0.000 1.512 107 N HN 0.039 nan 8.380 nan 0.000 0.497 108 I N 2.457 123.005 120.570 -0.036 0.000 2.476 108 I HA 0.247 4.418 4.170 0.002 0.000 0.281 108 I C -0.657 175.459 176.117 -0.002 0.000 1.040 108 I CA -0.780 60.465 61.300 -0.091 0.000 1.094 108 I CB 0.817 38.787 38.000 -0.050 0.000 1.219 108 I HN 0.438 nan 8.210 nan 0.000 0.450 109 H N 4.074 123.160 119.070 0.027 0.000 2.707 109 H HA 0.167 4.724 4.556 0.002 0.000 0.359 109 H C 0.077 175.403 175.328 -0.003 0.000 1.113 109 H CA -0.462 55.595 56.048 0.015 0.000 1.422 109 H CB 0.793 30.566 29.762 0.018 0.000 1.443 109 H HN 0.335 nan 8.280 nan 0.000 0.591 110 K N 1.557 122.028 120.400 0.119 0.000 2.448 110 K HA 0.052 4.373 4.320 0.002 0.000 0.278 110 K C -0.098 176.529 176.600 0.045 0.000 1.009 110 K CA 0.055 56.370 56.287 0.046 0.000 0.995 110 K CB 0.174 32.677 32.500 0.006 0.000 0.917 110 K HN 0.873 nan 8.250 nan 0.000 0.481 111 T N -0.132 114.439 114.554 0.028 0.000 2.888 111 T HA 0.318 4.670 4.350 0.002 0.000 0.288 111 T C 0.285 174.990 174.700 0.008 0.000 1.063 111 T CA -0.819 61.292 62.100 0.020 0.000 1.010 111 T CB 1.053 69.935 68.868 0.023 0.000 1.214 111 T HN 0.428 nan 8.240 nan 0.000 0.533 112 D N 0.268 120.671 120.400 0.005 0.000 2.309 112 D HA -0.019 4.622 4.640 0.002 0.000 0.212 112 D C 0.738 177.040 176.300 0.003 0.000 0.968 112 D CA 0.965 54.966 54.000 0.002 0.000 0.882 112 D CB -0.010 40.791 40.800 0.001 0.000 0.918 112 D HN 0.552 nan 8.370 nan 0.000 0.503 113 D N 0.093 120.496 120.400 0.005 0.000 2.368 113 D HA 0.096 4.737 4.640 0.002 0.000 0.218 113 D C 0.243 176.545 176.300 0.003 0.000 1.112 113 D CA 0.130 54.132 54.000 0.004 0.000 0.834 113 D CB 0.809 41.612 40.800 0.005 0.000 0.953 113 D HN 0.191 nan 8.370 nan 0.000 0.505 114 K N 0.359 120.760 120.400 0.001 0.000 2.395 114 K HA 0.517 4.838 4.320 0.002 0.000 0.247 114 K C -0.440 176.156 176.600 -0.006 0.000 0.973 114 K CA -0.987 55.298 56.287 -0.003 0.000 0.828 114 K CB 3.225 35.724 32.500 -0.002 0.000 1.272 114 K HN -0.226 nan 8.250 nan 0.000 0.439 115 V N -1.092 118.815 119.914 -0.011 0.000 2.483 115 V HA 0.666 4.787 4.120 0.002 0.000 0.295 115 V C -0.011 176.061 176.094 -0.037 0.000 1.035 115 V CA -1.118 61.173 62.300 -0.014 0.000 0.896 115 V CB 1.205 33.028 31.823 0.000 0.000 0.986 115 V HN 0.840 nan 8.190 nan 0.000 0.447 116 A N 4.775 127.571 122.820 -0.040 0.000 2.454 116 A HA 0.591 4.912 4.320 0.002 0.000 0.260 116 A C 0.732 178.255 177.584 -0.102 0.000 1.106 116 A CA -0.328 51.672 52.037 -0.062 0.000 0.780 116 A CB -0.030 18.938 19.000 -0.053 0.000 1.044 116 A HN 0.794 nan 8.150 nan 0.000 0.498 117 I N 1.537 122.007 120.570 -0.168 0.000 2.899 117 I HA 0.074 4.245 4.170 0.002 0.000 0.257 117 I C 1.521 177.503 176.117 -0.225 0.000 1.115 117 I CA 1.865 62.968 61.300 -0.329 0.000 1.451 117 I CB -1.373 36.299 38.000 -0.547 0.000 1.251 117 I HN 0.757 nan 8.210 nan 0.000 0.456 118 T N -2.753 111.722 114.554 -0.131 0.000 2.742 118 T HA 0.343 4.694 4.350 0.002 0.000 0.282 118 T C 0.521 175.170 174.700 -0.086 0.000 1.025 118 T CA -0.520 61.549 62.100 -0.052 0.000 1.020 118 T CB 2.003 70.903 68.868 0.052 0.000 1.317 118 T HN 0.060 nan 8.240 nan 0.000 0.538 119 Q N -0.742 118.959 119.800 -0.166 0.000 2.437 119 Q HA 0.098 4.439 4.340 0.002 0.000 0.210 119 Q C 0.617 176.271 176.000 -0.576 0.000 0.972 119 Q CA 1.239 56.794 55.803 -0.413 0.000 0.903 119 Q CB -0.309 28.059 28.738 -0.617 0.000 0.967 119 Q HN 0.691 nan 8.270 nan 0.000 0.486 120 F N -0.971 118.989 119.950 0.018 0.000 2.712 120 F HA 0.280 4.807 4.527 0.000 0.000 0.297 120 F C 0.619 176.439 175.800 0.032 0.000 1.114 120 F CA 0.014 58.042 58.000 0.047 0.000 1.305 120 F CB 0.922 39.952 39.000 0.050 0.000 1.086 120 F HN -0.165 nan 8.300 nan 0.000 0.599 121 I N -0.234 120.411 120.570 0.124 0.000 2.466 121 I HA 0.358 4.529 4.170 0.002 0.000 0.289 121 I C -0.577 175.522 176.117 -0.030 0.000 1.026 121 I CA -0.344 60.978 61.300 0.037 0.000 1.078 121 I CB 1.878 39.874 38.000 -0.005 0.000 1.249 121 I HN -0.233 nan 8.210 nan 0.000 0.429 122 S N 6.376 122.062 115.700 -0.023 0.000 2.568 122 S HA 0.742 5.213 4.470 0.002 0.000 0.293 122 S C -0.711 173.862 174.600 -0.045 0.000 1.089 122 S CA -0.693 57.482 58.200 -0.041 0.000 0.945 122 S CB 2.112 65.304 63.200 -0.013 0.000 1.077 122 S HN 0.345 nan 8.310 nan 0.000 0.485 123 L N 1.712 122.905 121.223 -0.050 0.000 2.385 123 L HA 0.726 5.067 4.340 0.002 0.000 0.273 123 L C 0.570 177.426 176.870 -0.023 0.000 0.990 123 L CA -0.641 54.173 54.840 -0.043 0.000 0.821 123 L CB 1.958 43.986 42.059 -0.053 0.000 1.279 123 L HN 0.813 nan 8.230 nan 0.000 0.412 124 G N 0.523 109.312 108.800 -0.019 0.000 2.705 124 G HA2 0.315 4.276 3.960 0.002 0.000 0.299 124 G HA3 0.315 4.276 3.960 0.002 0.000 0.299 124 G C 0.340 175.234 174.900 -0.010 0.000 1.315 124 G CA -0.223 44.871 45.100 -0.010 0.000 1.045 124 G HN 0.569 nan 8.290 nan 0.000 0.517 125 E N -0.298 119.900 120.200 -0.004 0.000 2.077 125 E HA -0.105 4.246 4.350 0.002 0.000 0.193 125 E C 2.698 179.295 176.600 -0.005 0.000 0.989 125 E CA 1.595 57.994 56.400 -0.002 0.000 0.800 125 E CB -0.658 29.044 29.700 0.003 0.000 0.746 125 E HN 0.431 nan 8.360 nan 0.000 0.452 126 T N 2.060 116.611 114.554 -0.005 0.000 2.720 126 T HA -0.138 4.214 4.350 0.002 0.000 0.268 126 T C 1.331 176.022 174.700 -0.015 0.000 1.037 126 T CA 1.479 63.575 62.100 -0.006 0.000 1.144 126 T CB -0.224 68.642 68.868 -0.004 0.000 0.864 126 T HN 0.104 nan 8.240 nan 0.000 0.444 127 D N 1.220 121.605 120.400 -0.024 0.000 2.084 127 D HA -0.056 4.585 4.640 0.002 0.000 0.194 127 D C 2.211 178.474 176.300 -0.061 0.000 0.990 127 D CA 1.105 55.079 54.000 -0.044 0.000 0.826 127 D CB -0.188 40.580 40.800 -0.052 0.000 0.971 127 D HN 0.369 nan 8.370 nan 0.000 0.453 128 K N 0.567 120.938 120.400 -0.048 0.000 2.097 128 K HA -0.048 4.273 4.320 0.002 0.000 0.206 128 K C 2.355 178.928 176.600 -0.044 0.000 1.049 128 K CA 0.927 57.184 56.287 -0.051 0.000 0.933 128 K CB -0.032 32.456 32.500 -0.021 0.000 0.717 128 K HN -0.060 nan 8.250 nan 0.000 0.442 129 S N 0.767 116.454 115.700 -0.021 0.000 2.382 129 S HA -0.132 4.339 4.470 0.002 0.000 0.228 129 S C 2.085 176.683 174.600 -0.003 0.000 1.027 129 S CA 1.207 59.404 58.200 -0.006 0.000 0.991 129 S CB -0.151 63.052 63.200 0.006 0.000 0.823 129 S HN 0.435 nan 8.310 nan 0.000 0.469 130 A N 1.325 124.140 122.820 -0.008 0.000 1.898 130 A HA 0.023 4.344 4.320 0.002 0.000 0.216 130 A C 2.052 179.650 177.584 0.023 0.000 1.181 130 A CA 0.996 53.041 52.037 0.013 0.000 0.620 130 A CB -0.636 18.368 19.000 0.008 0.000 0.819 130 A HN 0.466 nan 8.150 nan 0.000 0.442 131 I N -0.812 119.721 120.570 -0.061 0.000 2.179 131 I HA -0.277 3.894 4.170 0.002 0.000 0.242 131 I C 2.795 178.861 176.117 -0.084 0.000 1.088 131 I CA 1.324 62.536 61.300 -0.146 0.000 1.357 131 I CB -0.324 37.455 38.000 -0.368 0.000 1.051 131 I HN 0.286 nan 8.210 nan 0.000 0.409 132 R N -0.169 120.255 120.500 -0.127 0.000 2.083 132 R HA -0.190 4.151 4.340 0.002 0.000 0.237 132 R C 2.471 178.695 176.300 -0.126 0.000 1.137 132 R CA 1.909 57.867 56.100 -0.237 0.000 0.951 132 R CB -0.767 29.483 30.300 -0.085 0.000 0.851 132 R HN 0.432 nan 8.270 nan 0.000 0.434 133 C N 0.756 120.068 119.300 0.020 0.000 2.413 133 C HA -0.110 4.351 4.460 0.002 0.000 0.277 133 C C 2.710 177.820 174.990 0.199 0.000 1.228 133 C CA 0.672 59.757 59.018 0.111 0.000 1.731 133 C CB -0.954 26.863 27.740 0.128 0.000 2.042 133 C HN 0.443 nan 8.230 nan 0.000 0.468 134 L N 0.762 122.109 121.223 0.207 0.000 2.012 134 L HA -0.196 4.145 4.340 0.002 0.000 0.210 134 L C 2.820 179.829 176.870 0.232 0.000 1.073 134 L CA 1.831 56.816 54.840 0.242 0.000 0.748 134 L CB -0.663 41.567 42.059 0.285 0.000 0.891 134 L HN 0.396 nan 8.230 nan 0.000 0.431 135 A N -0.999 121.963 122.820 0.236 0.000 1.872 135 A HA -0.190 4.131 4.320 0.002 0.000 0.214 135 A C 1.990 179.757 177.584 0.305 0.000 1.187 135 A CA 1.494 53.669 52.037 0.229 0.000 0.614 135 A CB -0.780 18.299 19.000 0.132 0.000 0.826 135 A HN 0.510 nan 8.150 nan 0.000 0.442 136 H N -1.278 117.911 119.070 0.197 0.000 2.431 136 H HA -0.003 4.554 4.556 0.002 0.000 0.295 136 H C 1.206 176.609 175.328 0.125 0.000 1.038 136 H CA 0.626 56.781 56.048 0.178 0.000 1.360 136 H CB 0.256 30.082 29.762 0.106 0.000 1.433 136 H HN 0.404 nan 8.280 nan 0.000 0.536 137 D N -0.372 120.096 120.400 0.115 0.000 2.201 137 D HA -0.047 4.594 4.640 0.002 0.000 0.209 137 D C 1.607 177.606 176.300 -0.503 0.000 0.961 137 D CA 0.976 54.864 54.000 -0.187 0.000 0.861 137 D CB 0.046 40.706 40.800 -0.233 0.000 0.997 137 D HN 0.520 nan 8.370 nan 0.000 0.486 138 H N -0.395 118.599 119.070 -0.128 0.000 2.592 138 H HA 0.134 4.691 4.556 0.002 0.000 0.265 138 H C 0.014 175.271 175.328 -0.118 0.000 0.955 138 H CA 0.325 56.275 56.048 -0.163 0.000 1.175 138 H CB 0.310 30.030 29.762 -0.070 0.000 1.433 138 H HN 0.411 nan 8.280 nan 0.000 0.537 139 H N -0.948 118.181 119.070 0.099 0.000 2.861 139 H HA -0.116 4.441 4.556 0.002 0.000 0.289 139 H C -0.090 175.243 175.328 0.008 0.000 1.176 139 H CA -0.098 55.986 56.048 0.060 0.000 1.146 139 H CB -1.711 28.074 29.762 0.039 0.000 1.330 139 H HN -0.004 nan 8.280 nan 0.000 0.379 140 V N 1.766 121.723 119.914 0.071 0.000 2.637 140 V HA 0.150 4.271 4.120 0.002 0.000 0.296 140 V C 1.094 177.025 176.094 -0.271 0.000 1.046 140 V CA 0.264 62.477 62.300 -0.146 0.000 1.066 140 V CB 1.261 32.922 31.823 -0.270 0.000 0.968 140 V HN 0.289 nan 8.190 nan 0.000 0.483 141 V N 2.848 122.588 119.914 -0.290 0.000 2.612 141 V HA 0.703 4.824 4.120 0.002 0.000 0.301 141 V C -0.718 175.125 176.094 -0.419 0.000 1.046 141 V CA -0.679 61.489 62.300 -0.221 0.000 0.946 141 V CB 1.423 33.206 31.823 -0.066 0.000 1.003 141 V HN 0.497 nan 8.190 nan 0.000 0.459 142 F N 2.824 122.774 119.950 0.001 0.000 2.522 142 F HA 0.725 5.253 4.527 0.002 0.000 0.324 142 F C 0.250 176.043 175.800 -0.011 0.000 1.077 142 F CA -0.387 57.605 58.000 -0.014 0.000 0.944 142 F CB 2.044 41.041 39.000 -0.005 0.000 1.175 142 F HN 0.927 nan 8.300 nan 0.000 0.468 143 N N -2.221 116.580 118.700 0.169 0.000 2.571 143 N HA 0.543 5.284 4.740 0.002 0.000 0.273 143 N C -0.717 174.839 175.510 0.077 0.000 1.340 143 N CA -0.706 52.403 53.050 0.098 0.000 0.789 143 N CB 1.746 40.252 38.487 0.031 0.000 1.514 143 N HN 0.455 nan 8.380 nan 0.000 0.499 144 T N -3.670 110.916 114.554 0.054 0.000 3.331 144 T HA 0.251 4.602 4.350 0.002 0.000 0.282 144 T C -0.549 174.165 174.700 0.023 0.000 1.010 144 T CA -0.655 61.466 62.100 0.035 0.000 0.928 144 T CB -0.543 68.352 68.868 0.046 0.000 1.154 144 T HN 0.318 nan 8.240 nan 0.000 0.516 145 K N 2.356 122.766 120.400 0.017 0.000 2.436 145 K HA 0.236 4.557 4.320 0.002 0.000 0.282 145 K C 1.895 178.563 176.600 0.113 0.000 1.044 145 K CA 0.496 56.835 56.287 0.086 0.000 1.028 145 K CB 0.550 33.136 32.500 0.142 0.000 0.919 145 K HN 0.724 nan 8.250 nan 0.000 0.474 146 T N -0.658 113.915 114.554 0.032 0.000 2.698 146 T HA -0.033 4.319 4.350 0.002 0.000 0.260 146 T C 1.065 175.863 174.700 0.164 0.000 1.044 146 T CA 1.161 63.184 62.100 -0.128 0.000 1.149 146 T CB 0.024 68.530 68.868 -0.604 0.000 0.864 146 T HN 0.551 nan 8.240 nan 0.000 0.419 147 T N 0.694 115.277 114.554 0.048 0.000 2.900 147 T HA 0.503 4.854 4.350 0.002 0.000 0.303 147 T C -2.424 171.911 174.700 -0.608 0.000 1.142 147 T CA -1.759 60.180 62.100 -0.268 0.000 1.007 147 T CB 1.732 70.435 68.868 -0.275 0.000 1.156 147 T HN -0.155 nan 8.240 nan 0.000 0.490 148 P HA -0.019 nan 4.420 nan 0.000 0.216 148 P C 1.259 178.105 177.300 -0.756 0.000 1.153 148 P CA 1.407 63.634 63.100 -1.455 0.000 0.858 148 P CB -0.025 30.613 31.700 -1.770 0.000 0.789 149 A N -0.570 121.942 122.820 -0.513 0.000 1.933 149 A HA 0.240 4.561 4.320 0.002 0.000 0.218 149 A C 1.272 178.740 177.584 -0.193 0.000 1.175 149 A CA 1.304 53.172 52.037 -0.282 0.000 0.628 149 A CB -1.538 17.342 19.000 -0.200 0.000 0.814 149 A HN 0.357 nan 8.150 nan 0.000 0.444 150 G N -2.616 106.070 108.800 -0.189 0.000 3.285 150 G HA2 0.287 4.248 3.960 0.002 0.000 0.685 150 G HA3 0.287 4.248 3.960 0.002 0.000 0.685 150 G C -0.390 174.483 174.900 -0.044 0.000 0.938 150 G CA 0.239 45.281 45.100 -0.098 0.000 0.778 150 G HN 1.480 nan 8.290 nan 0.000 0.515 151 N N 0.461 119.150 118.700 -0.018 0.000 2.500 151 N HA 0.881 5.622 4.740 0.002 0.000 0.236 151 N C 1.648 177.187 175.510 0.049 0.000 1.022 151 N CA 0.794 53.866 53.050 0.036 0.000 0.935 151 N CB 1.043 39.591 38.487 0.102 0.000 1.147 151 N HN 2.028 nan 8.380 nan 0.000 0.512 152 S N 0.420 116.145 115.700 0.042 0.000 2.400 152 S HA 0.080 4.552 4.470 0.002 0.000 0.232 152 S C 2.345 176.983 174.600 0.063 0.000 1.025 152 S CA 1.936 60.164 58.200 0.047 0.000 0.993 152 S CB -0.259 62.964 63.200 0.038 0.000 0.808 152 S HN 1.279 nan 8.310 nan 0.000 0.478 153 A N 0.520 123.383 122.820 0.072 0.000 2.019 153 A HA 0.124 4.445 4.320 0.002 0.000 0.219 153 A C 2.246 179.890 177.584 0.101 0.000 1.164 153 A CA 1.779 53.863 52.037 0.079 0.000 0.644 153 A CB -0.346 18.698 19.000 0.074 0.000 0.805 153 A HN 0.444 nan 8.150 nan 0.000 0.449 154 S N -0.196 115.582 115.700 0.131 0.000 2.577 154 S HA 0.069 4.540 4.470 0.002 0.000 0.219 154 S C 0.034 174.700 174.600 0.111 0.000 0.962 154 S CA -0.201 58.099 58.200 0.167 0.000 0.921 154 S CB -0.106 63.280 63.200 0.310 0.000 0.789 154 S HN 0.548 nan 8.310 nan 0.000 0.497 155 D N 2.729 123.182 120.400 0.089 0.000 2.411 155 D HA 0.353 4.995 4.640 0.002 0.000 0.225 155 D C -0.180 176.173 176.300 0.089 0.000 1.156 155 D CA -0.176 53.871 54.000 0.079 0.000 0.874 155 D CB 0.672 41.514 40.800 0.069 0.000 1.034 155 D HN 0.137 nan 8.370 nan 0.000 0.502 156 V N 0.855 120.829 119.914 0.100 0.000 3.126 156 V HA 0.608 4.729 4.120 0.002 0.000 0.314 156 V C -0.439 175.745 176.094 0.150 0.000 1.138 156 V CA -1.093 61.292 62.300 0.141 0.000 1.034 156 V CB 2.042 33.969 31.823 0.173 0.000 1.075 156 V HN 0.245 nan 8.190 nan 0.000 0.442 157 D N 1.061 121.570 120.400 0.180 0.000 2.396 157 D HA 0.297 4.938 4.640 0.002 0.000 0.225 157 D C 0.583 177.009 176.300 0.210 0.000 1.121 157 D CA -0.358 53.732 54.000 0.149 0.000 0.853 157 D CB 1.233 42.089 40.800 0.093 0.000 1.043 157 D HN 0.574 nan 8.370 nan 0.000 0.500 158 I N 4.195 124.866 120.570 0.169 0.000 2.567 158 I HA -0.135 4.036 4.170 0.002 0.000 0.257 158 I C 1.781 177.981 176.117 0.139 0.000 1.184 158 I CA 0.960 62.357 61.300 0.162 0.000 1.451 158 I CB 0.054 38.009 38.000 -0.075 0.000 1.089 158 I HN 0.574 nan 8.210 nan 0.000 0.441 159 L N -0.338 120.932 121.223 0.077 0.000 2.376 159 L HA -0.135 4.206 4.340 0.002 0.000 0.219 159 L C 1.554 178.415 176.870 -0.016 0.000 1.133 159 L CA 0.587 55.451 54.840 0.039 0.000 0.816 159 L CB -0.753 41.354 42.059 0.079 0.000 0.933 159 L HN 0.177 nan 8.230 nan 0.000 0.449 160 D N -0.442 119.892 120.400 -0.110 0.000 2.350 160 D HA -0.150 4.492 4.640 0.002 0.000 0.216 160 D C 1.137 177.094 176.300 -0.572 0.000 0.968 160 D CA 1.310 55.072 54.000 -0.396 0.000 0.894 160 D CB 0.103 40.509 40.800 -0.657 0.000 0.909 160 D HN 0.409 nan 8.370 nan 0.000 0.520 161 Y N -0.153 120.137 120.300 -0.016 0.000 2.531 161 Y HA 0.261 4.812 4.550 0.001 0.000 0.249 161 Y C 1.115 176.997 175.900 -0.030 0.000 1.168 161 Y CA -0.593 57.494 58.100 -0.022 0.000 1.226 161 Y CB 0.071 38.512 38.460 -0.031 0.000 1.177 161 Y HN -0.086 nan 8.280 nan 0.000 0.527 162 I N 0.000 120.606 120.570 0.060 0.000 2.984 162 I HA 0.000 4.171 4.170 0.002 0.000 0.288 162 I CA 0.000 61.318 61.300 0.031 0.000 1.566 162 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494