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 1t39_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP CHRVVCSSGA DATA SEQUENCE VGNYSGGLAV KEWLLAHEGH R 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.949 174.990 -0.069 0.000 1.270 5 C CA 0.000 58.947 59.018 -0.118 0.000 1.963 5 C CB 0.000 27.638 27.740 -0.171 0.000 2.134 6 E N 1.631 121.802 120.200 -0.049 0.000 2.389 6 E HA 0.410 4.760 4.350 -0.001 0.000 0.199 6 E C 0.528 177.113 176.600 -0.025 0.000 0.978 6 E CA 0.357 56.739 56.400 -0.029 0.000 0.912 6 E CB 0.135 29.823 29.700 -0.019 0.000 0.907 6 E HN 0.701 nan 8.360 nan 0.000 0.494 7 M N 0.963 120.551 119.600 -0.020 0.000 3.865 7 M HA -0.204 4.276 4.480 -0.001 0.000 0.160 7 M C -1.036 175.263 176.300 -0.002 0.000 1.498 7 M CA 0.745 56.040 55.300 -0.008 0.000 1.040 7 M CB -0.599 31.972 32.600 -0.048 0.000 1.331 7 M HN -0.161 nan 8.290 nan 0.000 0.362 8 K N 1.706 122.114 120.400 0.012 0.000 2.211 8 K HA 0.777 5.097 4.320 -0.001 0.000 0.237 8 K C -0.180 176.434 176.600 0.024 0.000 1.002 8 K CA -1.057 55.238 56.287 0.013 0.000 0.885 8 K CB 1.687 34.194 32.500 0.011 0.000 1.136 8 K HN 0.456 nan 8.250 nan 0.000 0.448 9 R N 0.440 120.953 120.500 0.022 0.000 2.445 9 R HA 0.278 4.617 4.340 -0.001 0.000 0.308 9 R C -0.686 175.630 176.300 0.026 0.000 0.961 9 R CA -0.510 55.606 56.100 0.027 0.000 0.862 9 R CB 1.909 32.224 30.300 0.024 0.000 1.144 9 R HN 0.409 nan 8.270 nan 0.000 0.447 10 T N 1.510 116.084 114.554 0.032 0.000 2.847 10 T HA 0.207 4.557 4.350 -0.001 0.000 0.291 10 T C -0.466 174.254 174.700 0.033 0.000 0.998 10 T CA -0.334 61.784 62.100 0.031 0.000 0.967 10 T CB 1.371 70.261 68.868 0.036 0.000 0.954 10 T HN 0.516 nan 8.240 nan 0.000 0.441 11 T N 3.936 118.505 114.554 0.025 0.000 2.881 11 T HA 0.816 5.165 4.350 -0.001 0.000 0.278 11 T C -0.943 173.770 174.700 0.021 0.000 0.982 11 T CA -0.518 61.595 62.100 0.022 0.000 0.989 11 T CB 0.898 69.773 68.868 0.012 0.000 1.058 11 T HN 0.593 nan 8.240 nan 0.000 0.529 12 L N 1.651 122.882 121.223 0.014 0.000 2.622 12 L HA 0.511 4.851 4.340 -0.001 0.000 0.258 12 L C -1.669 175.186 176.870 -0.026 0.000 0.996 12 L CA -0.615 54.230 54.840 0.008 0.000 0.858 12 L CB 2.384 44.464 42.059 0.035 0.000 1.449 12 L HN 0.686 nan 8.230 nan 0.000 0.411 13 D N 1.586 121.959 120.400 -0.046 0.000 2.233 13 D HA 0.598 5.237 4.640 -0.001 0.000 0.240 13 D C -1.154 175.041 176.300 -0.176 0.000 1.074 13 D CA 0.182 54.124 54.000 -0.096 0.000 0.838 13 D CB 1.625 42.378 40.800 -0.079 0.000 1.124 13 D HN 0.667 nan 8.370 nan 0.000 0.475 14 S N 2.155 117.672 115.700 -0.305 0.000 2.632 14 S HA 0.508 4.978 4.470 -0.001 0.000 0.289 14 S C -2.400 171.833 174.600 -0.612 0.000 1.115 14 S CA -1.172 56.630 58.200 -0.663 0.000 0.889 14 S CB 2.087 64.748 63.200 -0.899 0.000 1.116 14 S HN 0.161 nan 8.310 nan 0.000 0.486 15 P HA 0.099 nan 4.420 nan 0.000 0.236 15 P C 0.324 177.201 177.300 -0.705 0.000 1.172 15 P CA 0.633 63.363 63.100 -0.616 0.000 0.759 15 P CB -0.062 31.271 31.700 -0.611 0.000 0.843 16 L N -2.549 118.286 121.223 -0.646 0.000 2.728 16 L HA 0.414 4.754 4.340 -0.001 0.000 0.238 16 L C 1.330 178.043 176.870 -0.262 0.000 1.143 16 L CA 0.377 54.946 54.840 -0.451 0.000 0.937 16 L CB -0.672 41.204 42.059 -0.305 0.000 1.225 16 L HN 0.016 nan 8.230 nan 0.000 0.507 17 G N -0.675 107.971 108.800 -0.257 0.000 2.526 17 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.250 17 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.250 17 G C -0.613 174.205 174.900 -0.136 0.000 1.289 17 G CA -0.972 44.031 45.100 -0.161 0.000 0.947 17 G HN -0.063 nan 8.290 nan 0.000 0.517 18 K N 0.471 120.822 120.400 -0.083 0.000 2.202 18 K HA 0.568 4.888 4.320 -0.001 0.000 0.264 18 K C 0.483 177.066 176.600 -0.028 0.000 1.010 18 K CA -0.153 56.101 56.287 -0.054 0.000 0.940 18 K CB 0.900 33.380 32.500 -0.033 0.000 0.983 18 K HN 1.297 nan 8.250 nan 0.000 0.475 19 L N -1.049 120.171 121.223 -0.005 0.000 2.568 19 L HA 0.350 4.690 4.340 -0.001 0.000 0.262 19 L C -0.291 176.604 176.870 0.041 0.000 0.980 19 L CA -0.752 54.106 54.840 0.029 0.000 0.882 19 L CB 1.670 43.764 42.059 0.058 0.000 1.198 19 L HN 0.608 nan 8.230 nan 0.000 0.425 20 E N 5.617 125.840 120.200 0.037 0.000 2.220 20 E HA 0.279 4.629 4.350 -0.001 0.000 0.272 20 E C -0.899 175.732 176.600 0.051 0.000 1.099 20 E CA -0.520 55.904 56.400 0.040 0.000 0.907 20 E CB 0.762 30.484 29.700 0.035 0.000 1.022 20 E HN 0.773 nan 8.360 nan 0.000 0.428 21 L N 2.884 124.138 121.223 0.053 0.000 2.313 21 L HA 0.462 4.802 4.340 -0.001 0.000 0.273 21 L C -0.126 176.782 176.870 0.064 0.000 1.028 21 L CA -0.950 53.924 54.840 0.057 0.000 0.871 21 L CB 1.122 43.213 42.059 0.052 0.000 1.242 21 L HN 0.278 nan 8.230 nan 0.000 0.434 22 S N 1.629 117.377 115.700 0.080 0.000 2.652 22 S HA 0.979 5.448 4.470 -0.001 0.000 0.270 22 S C 0.330 175.012 174.600 0.137 0.000 1.243 22 S CA -0.040 58.214 58.200 0.090 0.000 0.999 22 S CB 1.699 64.949 63.200 0.082 0.000 0.973 22 S HN 1.180 nan 8.310 nan 0.000 0.544 23 G N -0.897 107.978 108.800 0.126 0.000 2.340 23 G HA2 0.400 4.360 3.960 -0.001 0.000 0.300 23 G HA3 0.400 4.360 3.960 -0.001 0.000 0.300 23 G C -0.435 174.528 174.900 0.105 0.000 1.488 23 G CA -0.420 44.791 45.100 0.185 0.000 0.878 23 G HN 1.592 nan 8.290 nan 0.000 0.618 24 C N -0.514 118.849 119.300 0.106 0.000 2.464 24 C HA 0.804 5.263 4.460 -0.001 0.000 0.398 24 C C 1.661 176.634 174.990 -0.027 0.000 1.451 24 C CA -0.069 58.942 59.018 -0.013 0.000 1.986 24 C CB 1.374 29.032 27.740 -0.136 0.000 2.004 24 C HN 0.998 nan 8.230 nan 0.000 0.530 25 E N -0.605 119.564 120.200 -0.053 0.000 2.478 25 E HA -0.135 4.215 4.350 -0.001 0.000 0.198 25 E C 2.027 178.597 176.600 -0.050 0.000 1.046 25 E CA 0.498 56.876 56.400 -0.036 0.000 0.870 25 E CB -0.090 29.592 29.700 -0.030 0.000 0.818 25 E HN 0.712 nan 8.360 nan 0.000 0.527 26 Q N -0.206 119.527 119.800 -0.111 0.000 2.354 26 Q HA 0.098 4.438 4.340 -0.001 0.000 0.203 26 Q C 0.359 176.355 176.000 -0.007 0.000 0.933 26 Q CA 1.031 56.771 55.803 -0.106 0.000 0.901 26 Q CB 0.897 29.483 28.738 -0.254 0.000 1.007 26 Q HN 0.285 nan 8.270 nan 0.000 0.495 27 G N 0.306 109.129 108.800 0.038 0.000 2.313 27 G HA2 0.224 4.184 3.960 -0.001 0.000 0.296 27 G HA3 0.224 4.184 3.960 -0.001 0.000 0.296 27 G C -2.226 172.771 174.900 0.161 0.000 1.356 27 G CA -0.800 44.371 45.100 0.119 0.000 0.833 27 G HN 0.085 nan 8.290 nan 0.000 0.552 28 L N 0.556 121.831 121.223 0.087 0.000 2.281 28 L HA 0.642 4.981 4.340 -0.001 0.000 0.285 28 L C 1.093 178.051 176.870 0.147 0.000 1.074 28 L CA -0.096 54.791 54.840 0.078 0.000 0.817 28 L CB 0.735 42.767 42.059 -0.044 0.000 1.168 28 L HN 0.763 nan 8.230 nan 0.000 0.434 29 H N 2.586 121.741 119.070 0.140 0.000 2.451 29 H HA 0.313 4.868 4.556 -0.001 0.000 0.294 29 H C 0.285 175.702 175.328 0.148 0.000 1.028 29 H CA 1.215 57.377 56.048 0.191 0.000 1.349 29 H CB 0.671 30.554 29.762 0.201 0.000 1.444 29 H HN 0.784 nan 8.280 nan 0.000 0.538 30 E N -0.770 119.545 120.200 0.192 0.000 2.449 30 E HA 0.322 4.671 4.350 -0.001 0.000 0.278 30 E C -1.692 174.943 176.600 0.058 0.000 1.059 30 E CA -0.750 55.709 56.400 0.098 0.000 0.854 30 E CB 1.786 31.573 29.700 0.145 0.000 1.465 30 E HN 0.109 nan 8.360 nan 0.000 0.462 31 I N 2.216 122.809 120.570 0.039 0.000 2.605 31 I HA 0.199 4.368 4.170 -0.001 0.000 0.252 31 I C -1.743 174.405 176.117 0.052 0.000 1.500 31 I CA -0.238 61.087 61.300 0.041 0.000 0.967 31 I CB 0.423 38.435 38.000 0.019 0.000 1.465 31 I HN 0.346 nan 8.210 nan 0.000 0.495 32 K N 5.732 126.165 120.400 0.056 0.000 2.234 32 K HA 0.445 4.765 4.320 -0.001 0.000 0.282 32 K C -0.722 175.916 176.600 0.063 0.000 1.039 32 K CA -0.606 55.716 56.287 0.058 0.000 0.928 32 K CB 0.926 33.456 32.500 0.051 0.000 1.039 32 K HN 0.551 nan 8.250 nan 0.000 0.470 33 L N 7.151 128.421 121.223 0.078 0.000 2.399 33 L HA 0.206 4.545 4.340 -0.001 0.000 0.257 33 L C 0.187 177.084 176.870 0.045 0.000 1.236 33 L CA -0.197 54.684 54.840 0.069 0.000 1.144 33 L CB -0.838 41.282 42.059 0.102 0.000 1.379 33 L HN 0.442 nan 8.230 nan 0.000 0.414 34 L N -1.025 120.216 121.223 0.030 0.000 2.464 34 L HA 0.696 5.036 4.340 -0.001 0.000 0.264 34 L C 1.046 177.919 176.870 0.004 0.000 1.199 34 L CA -0.434 54.418 54.840 0.019 0.000 0.818 34 L CB 0.100 42.169 42.059 0.017 0.000 1.102 34 L HN 0.474 nan 8.230 nan 0.000 0.473 57 E N 1.688 121.897 120.200 0.015 0.000 2.132 57 E HA -0.244 4.106 4.350 -0.001 0.000 0.218 57 E C -1.023 175.591 176.600 0.024 0.000 1.058 57 E CA 2.674 59.086 56.400 0.020 0.000 0.882 57 E CB -0.448 29.260 29.700 0.014 0.000 0.774 57 E HN 0.265 nan 8.360 nan 0.000 0.467 58 P HA -0.194 nan 4.420 nan 0.000 0.213 58 P C 1.449 178.761 177.300 0.022 0.000 1.176 58 P CA 1.296 64.404 63.100 0.014 0.000 0.919 58 P CB -0.077 31.633 31.700 0.016 0.000 0.791 59 L N -1.742 119.499 121.223 0.031 0.000 1.990 59 L HA -0.186 4.154 4.340 -0.001 0.000 0.213 59 L C 2.563 179.464 176.870 0.052 0.000 1.072 59 L CA 2.094 56.958 54.840 0.039 0.000 0.755 59 L CB -1.380 40.705 42.059 0.042 0.000 0.889 59 L HN -0.035 nan 8.230 nan 0.000 0.432 60 M N -1.716 117.916 119.600 0.053 0.000 2.460 60 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 60 M C 2.183 178.536 176.300 0.089 0.000 1.071 60 M CA 1.149 56.489 55.300 0.067 0.000 1.096 60 M CB -0.282 32.352 32.600 0.055 0.000 1.408 60 M HN 0.362 nan 8.290 nan 0.000 0.463 61 Q N -0.402 119.446 119.800 0.079 0.000 2.212 61 Q HA -0.145 4.194 4.340 -0.001 0.000 0.199 61 Q C 2.275 178.353 176.000 0.129 0.000 0.950 61 Q CA 1.147 57.012 55.803 0.102 0.000 0.863 61 Q CB 0.083 28.858 28.738 0.062 0.000 0.944 61 Q HN 0.644 nan 8.270 nan 0.000 0.465 62 C N 0.057 119.403 119.300 0.077 0.000 2.475 62 C HA -0.013 4.447 4.460 -0.001 0.000 0.279 62 C C 2.548 177.630 174.990 0.154 0.000 1.322 62 C CA 1.356 60.409 59.018 0.058 0.000 1.734 62 C CB -0.921 26.809 27.740 -0.017 0.000 2.005 62 C HN 0.571 nan 8.230 nan 0.000 0.495 63 T N 1.284 115.919 114.554 0.134 0.000 2.720 63 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 63 T C 2.146 176.951 174.700 0.176 0.000 1.037 63 T CA 1.883 64.070 62.100 0.145 0.000 1.144 63 T CB -0.568 68.365 68.868 0.107 0.000 0.864 63 T HN 0.727 nan 8.240 nan 0.000 0.444 64 A N 0.528 123.465 122.820 0.194 0.000 1.858 64 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 64 A C 2.070 179.727 177.584 0.123 0.000 1.190 64 A CA 1.648 53.809 52.037 0.206 0.000 0.617 64 A CB -1.315 17.885 19.000 0.334 0.000 0.827 64 A HN 0.719 nan 8.150 nan 0.000 0.443 65 W N 0.609 121.910 121.300 0.003 0.000 2.318 65 W HA -0.217 4.442 4.660 -0.001 0.000 0.313 65 W C 1.860 178.315 176.519 -0.106 0.000 1.221 65 W CA 2.015 59.303 57.345 -0.096 0.000 1.266 65 W CB -0.238 29.216 29.460 -0.010 0.000 1.150 65 W HN 0.282 nan 8.180 nan 0.000 0.496 66 L N 0.483 122.004 121.223 0.497 0.000 1.989 66 L HA -0.307 4.033 4.340 -0.001 0.000 0.211 66 L C 2.070 179.105 176.870 0.274 0.000 1.071 66 L CA 2.267 57.376 54.840 0.447 0.000 0.749 66 L CB -1.145 41.177 42.059 0.438 0.000 0.890 66 L HN 0.091 nan 8.230 nan 0.000 0.431 67 N N -0.685 118.107 118.700 0.153 0.000 2.289 67 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 67 N C 1.781 177.219 175.510 -0.120 0.000 1.016 67 N CA 0.871 53.961 53.050 0.067 0.000 0.872 67 N CB -0.069 38.493 38.487 0.125 0.000 0.973 67 N HN 0.349 nan 8.380 nan 0.000 0.433 68 A N 0.563 123.187 122.820 -0.327 0.000 1.854 68 A HA -0.167 4.152 4.320 -0.001 0.000 0.214 68 A C 1.950 179.209 177.584 -0.541 0.000 1.192 68 A CA 0.919 52.587 52.037 -0.615 0.000 0.611 68 A CB -1.077 17.163 19.000 -1.267 0.000 0.832 68 A HN 0.499 nan 8.150 nan 0.000 0.442 69 Y N -0.576 119.234 120.300 -0.816 0.000 2.114 69 Y HA -0.292 4.258 4.550 -0.001 0.000 0.282 69 Y C 1.955 177.542 175.900 -0.523 0.000 1.165 69 Y CA 2.155 59.727 58.100 -0.880 0.000 1.148 69 Y CB -0.356 37.426 38.460 -1.130 0.000 0.972 69 Y HN 0.293 nan 8.280 nan 0.000 0.504 70 F N -0.265 119.426 119.950 -0.433 0.000 1.999 70 F HA -0.219 4.308 4.527 -0.001 0.000 0.293 70 F C 2.289 177.781 175.800 -0.514 0.000 1.173 70 F CA 1.667 59.302 58.000 -0.609 0.000 1.162 70 F CB -0.670 37.869 39.000 -0.768 0.000 0.981 70 F HN 0.092 nan 8.300 nan 0.000 0.479 71 H N -0.650 118.460 119.070 0.068 0.000 2.555 71 H HA 0.168 4.723 4.556 -0.001 0.000 0.283 71 H C 0.103 175.395 175.328 -0.059 0.000 1.037 71 H CA 0.534 56.582 56.048 -0.001 0.000 1.169 71 H CB 0.080 29.840 29.762 -0.005 0.000 1.375 71 H HN 0.313 nan 8.280 nan 0.000 0.582 72 Q N -0.063 119.679 119.800 -0.097 0.000 2.354 72 Q HA 0.114 4.454 4.340 -0.001 0.000 0.276 72 Q C -2.134 173.702 176.000 -0.274 0.000 0.774 72 Q CA -0.654 55.064 55.803 -0.141 0.000 1.046 72 Q CB 0.797 29.455 28.738 -0.134 0.000 1.381 72 Q HN 0.130 nan 8.270 nan 0.000 0.378 73 P HA -0.139 nan 4.420 nan 0.000 0.228 73 P C 0.278 177.313 177.300 -0.443 0.000 1.151 73 P CA 0.809 63.535 63.100 -0.624 0.000 0.770 73 P CB 0.548 31.726 31.700 -0.871 0.000 0.786 74 E N 0.454 120.520 120.200 -0.224 0.000 2.393 74 E HA -0.028 4.321 4.350 -0.001 0.000 0.201 74 E C 0.971 177.518 176.600 -0.088 0.000 1.025 74 E CA 1.178 57.510 56.400 -0.113 0.000 0.856 74 E CB -0.466 29.201 29.700 -0.056 0.000 0.771 74 E HN 0.301 nan 8.360 nan 0.000 0.526 75 A N -0.231 122.519 122.820 -0.117 0.000 3.411 75 A HA 0.239 4.559 4.320 -0.001 0.000 0.238 75 A C 0.526 178.092 177.584 -0.029 0.000 1.140 75 A CA -0.530 51.486 52.037 -0.034 0.000 0.980 75 A CB -0.407 18.621 19.000 0.046 0.000 1.371 75 A HN 0.115 nan 8.150 nan 0.000 0.700 76 I N 0.060 120.517 120.570 -0.187 0.000 2.676 76 I HA -0.011 4.158 4.170 -0.001 0.000 0.259 76 I C 1.674 177.773 176.117 -0.029 0.000 1.194 76 I CA 1.747 62.877 61.300 -0.282 0.000 1.473 76 I CB -0.037 37.639 38.000 -0.539 0.000 1.096 76 I HN 0.609 nan 8.210 nan 0.000 0.443 77 E N -0.024 120.198 120.200 0.036 0.000 2.427 77 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 77 E C 1.470 178.143 176.600 0.120 0.000 1.028 77 E CA 0.275 56.735 56.400 0.099 0.000 0.864 77 E CB 0.002 29.743 29.700 0.070 0.000 0.813 77 E HN 0.572 nan 8.360 nan 0.000 0.514 78 E N -0.144 120.146 120.200 0.149 0.000 2.516 78 E HA -0.041 4.309 4.350 -0.001 0.000 0.199 78 E C -0.557 176.016 176.600 -0.044 0.000 1.069 78 E CA 0.284 56.725 56.400 0.068 0.000 0.876 78 E CB 0.224 29.970 29.700 0.077 0.000 0.843 78 E HN 0.038 nan 8.360 nan 0.000 0.530 79 F N 1.235 121.201 119.950 0.026 0.000 2.467 79 F HA 0.288 4.814 4.527 -0.001 0.000 0.336 79 F C -1.990 173.910 175.800 0.165 0.000 1.123 79 F CA -3.108 54.945 58.000 0.088 0.000 0.964 79 F CB 1.240 40.290 39.000 0.083 0.000 1.136 79 F HN -0.179 nan 8.300 nan 0.000 0.447 80 P HA 0.132 nan 4.420 nan 0.000 0.271 80 P C -0.682 176.717 177.300 0.165 0.000 1.216 80 P CA -0.065 63.122 63.100 0.145 0.000 0.771 80 P CB 1.243 32.981 31.700 0.063 0.000 0.864 81 V N 5.594 125.539 119.914 0.052 0.000 2.583 81 V HA 0.202 4.322 4.120 -0.001 0.000 0.287 81 V C -1.102 174.911 176.094 -0.135 0.000 1.051 81 V CA -1.317 60.901 62.300 -0.136 0.000 1.010 81 V CB 0.317 32.004 31.823 -0.227 0.000 0.988 81 V HN 0.643 nan 8.190 nan 0.000 0.478 82 P HA 0.315 nan 4.420 nan 0.000 0.277 82 P C -0.593 176.615 177.300 -0.153 0.000 1.276 82 P CA -0.418 62.607 63.100 -0.126 0.000 0.788 82 P CB 0.796 32.424 31.700 -0.121 0.000 1.114 83 A N 0.870 123.637 122.820 -0.089 0.000 2.401 83 A HA 0.367 4.687 4.320 -0.001 0.000 0.259 83 A C 0.392 177.912 177.584 -0.105 0.000 1.103 83 A CA -0.572 51.425 52.037 -0.066 0.000 0.789 83 A CB -0.582 18.418 19.000 0.001 0.000 1.035 83 A HN 0.477 nan 8.150 nan 0.000 0.491 84 L N 3.627 124.744 121.223 -0.177 0.000 2.397 84 L HA 0.179 4.518 4.340 -0.001 0.000 0.263 84 L C 0.129 176.986 176.870 -0.022 0.000 1.136 84 L CA -0.357 54.289 54.840 -0.323 0.000 1.019 84 L CB -0.294 41.150 42.059 -1.025 0.000 1.352 84 L HN 0.849 nan 8.230 nan 0.000 0.420 85 H N 3.506 122.591 119.070 0.025 0.000 2.969 85 H HA 0.300 4.855 4.556 -0.001 0.000 0.269 85 H C -0.918 174.487 175.328 0.129 0.000 1.223 85 H CA 0.122 56.247 56.048 0.129 0.000 1.400 85 H CB 0.011 29.866 29.762 0.154 0.000 1.500 85 H HN 0.472 nan 8.280 nan 0.000 0.486 86 H N 4.674 123.573 119.070 -0.285 0.000 3.112 86 H HA 0.139 4.694 4.556 -0.001 0.000 0.347 86 H C -2.492 172.714 175.328 -0.204 0.000 1.188 86 H CA -1.691 54.066 56.048 -0.485 0.000 1.240 86 H CB 2.129 31.755 29.762 -0.228 0.000 1.920 86 H HN 0.408 nan 8.280 nan 0.000 0.535 87 P HA -0.177 nan 4.420 nan 0.000 0.218 87 P C 1.426 178.614 177.300 -0.186 0.000 1.146 87 P CA 1.077 63.937 63.100 -0.400 0.000 0.820 87 P CB 0.400 31.820 31.700 -0.465 0.000 0.778 88 V N -2.130 117.756 119.914 -0.046 0.000 2.719 88 V HA -0.142 3.977 4.120 -0.001 0.000 0.252 88 V C 1.566 177.481 176.094 -0.299 0.000 1.065 88 V CA 1.577 63.759 62.300 -0.197 0.000 1.086 88 V CB -0.821 30.768 31.823 -0.389 0.000 0.700 88 V HN -0.006 nan 8.190 nan 0.000 0.467 89 F N -0.761 119.266 119.950 0.128 0.000 2.698 89 F HA 0.124 4.651 4.527 -0.001 0.000 0.295 89 F C 2.361 178.175 175.800 0.023 0.000 1.124 89 F CA 0.336 58.417 58.000 0.135 0.000 1.426 89 F CB -0.197 38.971 39.000 0.280 0.000 1.120 89 F HN 0.102 nan 8.300 nan 0.000 0.583 90 Q N 0.345 120.234 119.800 0.149 0.000 2.119 90 Q HA -0.133 4.207 4.340 -0.001 0.000 0.201 90 Q C 1.197 177.201 176.000 0.007 0.000 0.972 90 Q CA 1.002 56.843 55.803 0.064 0.000 0.847 90 Q CB 0.034 28.791 28.738 0.032 0.000 0.903 90 Q HN 0.445 nan 8.270 nan 0.000 0.433 91 Q N 0.275 120.066 119.800 -0.015 0.000 2.199 91 Q HA 0.146 4.486 4.340 -0.001 0.000 0.205 91 Q C -1.084 174.890 176.000 -0.044 0.000 1.001 91 Q CA -0.462 55.322 55.803 -0.031 0.000 1.019 91 Q CB 1.169 29.887 28.738 -0.033 0.000 1.132 91 Q HN -0.172 nan 8.270 nan 0.000 0.530 92 E N 0.420 120.595 120.200 -0.041 0.000 2.114 92 E HA 0.443 4.793 4.350 -0.001 0.000 0.266 92 E C -1.708 174.883 176.600 -0.016 0.000 0.896 92 E CA -0.210 56.164 56.400 -0.044 0.000 0.750 92 E CB 1.394 31.066 29.700 -0.047 0.000 1.121 92 E HN 0.488 nan 8.360 nan 0.000 0.413 93 S N 3.514 119.213 115.700 -0.002 0.000 2.794 93 S HA 0.380 4.849 4.470 -0.001 0.000 0.299 93 S C -0.129 174.538 174.600 0.111 0.000 1.179 93 S CA -0.604 57.624 58.200 0.045 0.000 0.838 93 S CB 0.128 63.343 63.200 0.024 0.000 1.206 93 S HN 0.447 nan 8.310 nan 0.000 0.523 94 F N 2.099 122.035 119.950 -0.023 0.000 2.098 94 F HA 0.108 4.635 4.527 -0.000 0.000 0.294 94 F C 2.338 178.133 175.800 -0.009 0.000 1.107 94 F CA 2.617 60.610 58.000 -0.011 0.000 1.234 94 F CB -1.234 37.761 39.000 -0.009 0.000 1.002 94 F HN 0.627 nan 8.300 nan 0.000 0.472 95 T N 1.050 115.540 114.554 -0.106 0.000 2.760 95 T HA -0.290 4.059 4.350 -0.001 0.000 0.269 95 T C 1.910 176.495 174.700 -0.192 0.000 1.047 95 T CA 1.774 63.733 62.100 -0.235 0.000 1.139 95 T CB -0.363 68.430 68.868 -0.126 0.000 0.855 95 T HN 0.162 nan 8.240 nan 0.000 0.471 96 R N 1.223 121.667 120.500 -0.092 0.000 2.109 96 R HA -0.091 4.248 4.340 -0.001 0.000 0.227 96 R C 2.598 178.940 176.300 0.071 0.000 1.132 96 R CA 1.622 57.715 56.100 -0.012 0.000 0.907 96 R CB -0.687 29.602 30.300 -0.019 0.000 0.825 96 R HN 0.221 nan 8.270 nan 0.000 0.432 97 Q N 0.085 119.904 119.800 0.032 0.000 2.029 97 Q HA -0.169 4.171 4.340 -0.001 0.000 0.209 97 Q C 2.244 178.261 176.000 0.028 0.000 0.999 97 Q CA 2.074 57.924 55.803 0.078 0.000 0.857 97 Q CB -0.889 27.892 28.738 0.072 0.000 0.926 97 Q HN 0.325 nan 8.270 nan 0.000 0.415 98 V N 1.301 121.102 119.914 -0.188 0.000 2.313 98 V HA -0.294 3.826 4.120 -0.001 0.000 0.253 98 V C 2.483 178.498 176.094 -0.132 0.000 1.070 98 V CA 1.910 64.050 62.300 -0.268 0.000 1.057 98 V CB -0.728 30.747 31.823 -0.579 0.000 0.653 98 V HN 0.238 nan 8.190 nan 0.000 0.450 99 L N -1.980 119.203 121.223 -0.068 0.000 2.044 99 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 99 L C 2.438 179.342 176.870 0.057 0.000 1.075 99 L CA 1.660 56.498 54.840 -0.004 0.000 0.747 99 L CB -0.520 41.569 42.059 0.050 0.000 0.903 99 L HN 0.438 nan 8.230 nan 0.000 0.435 100 W N 1.101 122.409 121.300 0.013 0.000 2.338 100 W HA -0.249 4.411 4.660 -0.000 0.000 0.304 100 W C 2.417 178.928 176.519 -0.015 0.000 1.212 100 W CA 1.559 58.916 57.345 0.020 0.000 1.264 100 W CB 0.052 29.533 29.460 0.034 0.000 1.142 100 W HN 0.063 nan 8.180 nan 0.000 0.512 101 K N 0.364 120.854 120.400 0.149 0.000 2.217 101 K HA -0.056 4.263 4.320 -0.001 0.000 0.202 101 K C 2.084 178.676 176.600 -0.014 0.000 1.051 101 K CA 0.641 56.970 56.287 0.069 0.000 0.952 101 K CB -0.937 31.601 32.500 0.064 0.000 0.736 101 K HN 0.138 nan 8.250 nan 0.000 0.453 102 L N 0.270 121.460 121.223 -0.055 0.000 2.201 102 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 102 L C 1.562 178.365 176.870 -0.111 0.000 1.105 102 L CA 1.009 55.791 54.840 -0.096 0.000 0.775 102 L CB -0.023 41.958 42.059 -0.129 0.000 0.913 102 L HN 0.229 nan 8.230 nan 0.000 0.440 103 L N -3.738 117.398 121.223 -0.145 0.000 2.693 103 L HA 0.173 4.513 4.340 -0.001 0.000 0.235 103 L C 1.625 178.423 176.870 -0.120 0.000 1.127 103 L CA 0.599 55.346 54.840 -0.154 0.000 0.914 103 L CB -0.019 41.889 42.059 -0.252 0.000 1.193 103 L HN -0.181 nan 8.230 nan 0.000 0.502 104 K N -0.373 119.970 120.400 -0.095 0.000 2.367 104 K HA 0.354 4.674 4.320 -0.001 0.000 0.195 104 K C 1.289 177.889 176.600 0.001 0.000 1.060 104 K CA 0.814 57.076 56.287 -0.043 0.000 1.022 104 K CB 0.972 33.464 32.500 -0.014 0.000 0.894 104 K HN 0.322 nan 8.250 nan 0.000 0.540 105 V N 0.403 120.316 119.914 -0.001 0.000 3.562 105 V HA 0.104 4.223 4.120 -0.001 0.000 0.270 105 V C 0.509 176.608 176.094 0.008 0.000 1.418 105 V CA 0.011 62.319 62.300 0.012 0.000 1.033 105 V CB 1.227 33.062 31.823 0.019 0.000 0.820 105 V HN -0.226 nan 8.190 nan 0.000 0.441 106 V N 2.485 122.396 119.914 -0.006 0.000 2.270 106 V HA 0.347 4.467 4.120 -0.001 0.000 0.263 106 V C 0.204 176.309 176.094 0.018 0.000 1.066 106 V CA -0.883 61.414 62.300 -0.006 0.000 0.857 106 V CB -0.097 31.703 31.823 -0.038 0.000 1.099 106 V HN 0.384 nan 8.190 nan 0.000 0.476 107 K N 2.484 122.911 120.400 0.045 0.000 2.118 107 K HA 0.429 4.749 4.320 -0.001 0.000 0.240 107 K C 0.020 176.704 176.600 0.141 0.000 1.035 107 K CA -0.688 55.657 56.287 0.097 0.000 0.899 107 K CB 0.691 33.245 32.500 0.089 0.000 1.085 107 K HN 0.410 nan 8.250 nan 0.000 0.498 108 F N 1.041 121.013 119.950 0.038 0.000 2.612 108 F HA 0.070 4.597 4.527 -0.001 0.000 0.389 108 F C 1.277 177.081 175.800 0.006 0.000 1.055 108 F CA 1.842 59.871 58.000 0.048 0.000 1.232 108 F CB -0.258 38.756 39.000 0.023 0.000 1.044 108 F HN 0.826 nan 8.300 nan 0.000 0.560 109 G N 4.066 112.476 108.800 -0.650 0.000 2.579 109 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.222 109 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.222 109 G C 0.420 175.186 174.900 -0.222 0.000 1.201 109 G CA 0.071 44.790 45.100 -0.635 0.000 0.710 109 G HN 0.698 nan 8.290 nan 0.000 0.516 110 E N 0.365 120.509 120.200 -0.094 0.000 2.458 110 E HA 0.373 4.723 4.350 -0.001 0.000 0.264 110 E C -0.119 176.509 176.600 0.047 0.000 1.097 110 E CA 0.691 57.088 56.400 -0.005 0.000 0.973 110 E CB 1.218 30.921 29.700 0.005 0.000 0.963 110 E HN 0.347 nan 8.360 nan 0.000 0.451 111 V N 3.078 123.026 119.914 0.057 0.000 2.876 111 V HA 0.576 4.695 4.120 -0.001 0.000 0.312 111 V C -0.337 175.773 176.094 0.025 0.000 1.085 111 V CA -0.800 61.534 62.300 0.057 0.000 0.945 111 V CB 2.014 33.872 31.823 0.060 0.000 1.017 111 V HN 0.572 nan 8.190 nan 0.000 0.428 112 I N 1.809 122.386 120.570 0.012 0.000 2.752 112 I HA 0.567 4.737 4.170 -0.001 0.000 0.295 112 I C -0.195 175.932 176.117 0.016 0.000 1.219 112 I CA -0.206 61.098 61.300 0.007 0.000 1.030 112 I CB 2.464 40.457 38.000 -0.012 0.000 1.259 112 I HN 0.739 nan 8.210 nan 0.000 0.423 113 S N 4.456 120.186 115.700 0.049 0.000 2.580 113 S HA 0.230 4.699 4.470 -0.001 0.000 0.274 113 S C 0.853 175.528 174.600 0.125 0.000 1.329 113 S CA 0.160 58.428 58.200 0.114 0.000 1.036 113 S CB 0.599 63.863 63.200 0.107 0.000 0.919 113 S HN 0.616 nan 8.310 nan 0.000 0.515 114 Y N 1.823 122.136 120.300 0.022 0.000 2.069 114 Y HA -0.251 4.299 4.550 -0.001 0.000 0.278 114 Y C 2.889 178.813 175.900 0.039 0.000 1.175 114 Y CA 2.277 60.392 58.100 0.025 0.000 1.134 114 Y CB -0.260 38.217 38.460 0.028 0.000 0.965 114 Y HN 0.733 nan 8.280 nan 0.000 0.498 115 Q N 0.694 120.627 119.800 0.221 0.000 2.020 115 Q HA -0.281 4.059 4.340 -0.001 0.000 0.202 115 Q C 2.074 178.137 176.000 0.105 0.000 0.982 115 Q CA 1.996 57.884 55.803 0.141 0.000 0.838 115 Q CB -0.336 28.463 28.738 0.102 0.000 0.899 115 Q HN 0.599 nan 8.270 nan 0.000 0.423 116 Q N 0.127 119.977 119.800 0.085 0.000 2.217 116 Q HA -0.208 4.131 4.340 -0.001 0.000 0.209 116 Q C 2.141 178.173 176.000 0.052 0.000 0.988 116 Q CA 1.546 57.384 55.803 0.059 0.000 0.878 116 Q CB -0.137 28.629 28.738 0.047 0.000 0.909 116 Q HN 0.287 nan 8.270 nan 0.000 0.424 117 L N 0.066 121.316 121.223 0.044 0.000 2.044 117 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 117 L C 2.159 179.068 176.870 0.065 0.000 1.075 117 L CA 1.794 56.646 54.840 0.020 0.000 0.747 117 L CB -0.716 41.318 42.059 -0.042 0.000 0.903 117 L HN 0.108 nan 8.230 nan 0.000 0.435 118 A N -0.366 122.525 122.820 0.119 0.000 2.032 118 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 118 A C 2.400 180.091 177.584 0.178 0.000 1.165 118 A CA 1.955 54.130 52.037 0.228 0.000 0.645 118 A CB -1.102 18.045 19.000 0.244 0.000 0.807 118 A HN 0.599 nan 8.150 nan 0.000 0.453 119 A N -0.398 122.488 122.820 0.111 0.000 1.855 119 A HA 0.018 4.337 4.320 -0.001 0.000 0.215 119 A C 2.095 179.729 177.584 0.084 0.000 1.191 119 A CA 1.445 53.532 52.037 0.083 0.000 0.613 119 A CB -0.661 18.375 19.000 0.061 0.000 0.829 119 A HN 0.440 nan 8.150 nan 0.000 0.442 120 L N -0.412 120.855 121.223 0.074 0.000 2.081 120 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 120 L C 2.626 179.549 176.870 0.088 0.000 1.080 120 L CA 1.412 56.292 54.840 0.067 0.000 0.754 120 L CB -0.313 41.775 42.059 0.048 0.000 0.893 120 L HN 0.400 nan 8.230 nan 0.000 0.433 121 A N -1.106 121.787 122.820 0.122 0.000 2.276 121 A HA 0.433 4.753 4.320 -0.001 0.000 0.212 121 A C 1.492 179.219 177.584 0.238 0.000 1.230 121 A CA 0.736 52.881 52.037 0.179 0.000 0.844 121 A CB -0.761 18.341 19.000 0.170 0.000 0.860 121 A HN 0.547 nan 8.150 nan 0.000 0.486 122 G N 0.466 109.356 108.800 0.151 0.000 3.298 122 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 122 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 122 G C 0.224 175.169 174.900 0.075 0.000 1.681 122 G CA -0.009 45.151 45.100 0.100 0.000 1.094 122 G HN 0.774 nan 8.290 nan 0.000 0.575 123 N N 3.822 122.539 118.700 0.028 0.000 2.394 123 N HA 0.197 4.936 4.740 -0.001 0.000 0.277 123 N C -0.517 175.001 175.510 0.014 0.000 1.346 123 N CA -0.447 52.575 53.050 -0.047 0.000 0.910 123 N CB 1.120 39.473 38.487 -0.223 0.000 1.201 123 N HN 0.313 nan 8.380 nan 0.000 0.488 124 P HA -0.016 nan 4.420 nan 0.000 0.235 124 P C 0.067 177.388 177.300 0.035 0.000 1.177 124 P CA 0.795 63.924 63.100 0.048 0.000 0.785 124 P CB 0.326 32.049 31.700 0.039 0.000 0.885 125 K N 0.153 120.554 120.400 0.002 0.000 2.522 125 K HA 0.289 4.608 4.320 -0.001 0.000 0.194 125 K C 0.690 177.285 176.600 -0.008 0.000 1.026 125 K CA -0.010 56.275 56.287 -0.004 0.000 1.119 125 K CB 0.198 32.686 32.500 -0.020 0.000 0.856 125 K HN 0.011 nan 8.250 nan 0.000 0.513 126 A N 0.724 123.544 122.820 0.000 0.000 3.105 126 A HA 0.537 4.856 4.320 -0.001 0.000 0.336 126 A C 0.712 178.390 177.584 0.157 0.000 1.042 126 A CA -0.452 51.589 52.037 0.007 0.000 0.851 126 A CB 0.397 19.280 19.000 -0.194 0.000 1.068 126 A HN 0.199 nan 8.150 nan 0.000 0.477 127 A N 0.860 123.766 122.820 0.143 0.000 1.911 127 A HA 0.063 4.383 4.320 -0.001 0.000 0.212 127 A C 1.997 179.710 177.584 0.215 0.000 1.189 127 A CA 1.054 53.212 52.037 0.200 0.000 0.639 127 A CB -0.328 18.767 19.000 0.158 0.000 0.839 127 A HN 0.637 nan 8.150 nan 0.000 0.449 128 R N -0.131 120.448 120.500 0.132 0.000 2.139 128 R HA -0.177 4.163 4.340 -0.001 0.000 0.243 128 R C 2.098 178.489 176.300 0.152 0.000 1.145 128 R CA 1.466 57.629 56.100 0.104 0.000 0.976 128 R CB -0.280 30.050 30.300 0.051 0.000 0.866 128 R HN 0.477 nan 8.270 nan 0.000 0.449 129 A N -0.212 122.731 122.820 0.206 0.000 1.970 129 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 129 A C 2.062 179.836 177.584 0.316 0.000 1.170 129 A CA 0.967 53.179 52.037 0.292 0.000 0.645 129 A CB -0.096 19.130 19.000 0.375 0.000 0.816 129 A HN 0.200 nan 8.150 nan 0.000 0.447 130 V N 0.080 120.180 119.914 0.311 0.000 3.026 130 V HA -0.145 3.975 4.120 -0.001 0.000 0.265 130 V C 2.473 178.615 176.094 0.080 0.000 1.121 130 V CA 1.500 63.853 62.300 0.088 0.000 1.142 130 V CB -1.211 30.676 31.823 0.106 0.000 0.730 130 V HN 0.599 nan 8.190 nan 0.000 0.503 131 G N 0.504 109.422 108.800 0.197 0.000 2.456 131 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.213 131 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.213 131 G C 1.649 176.600 174.900 0.085 0.000 1.215 131 G CA 0.629 45.856 45.100 0.212 0.000 0.805 131 G HN 0.519 nan 8.290 nan 0.000 0.537 132 G N 1.044 109.890 108.800 0.077 0.000 2.499 132 G HA2 0.024 3.983 3.960 -0.001 0.000 0.221 132 G HA3 0.024 3.983 3.960 -0.001 0.000 0.221 132 G C 1.917 176.812 174.900 -0.007 0.000 1.109 132 G CA 1.625 46.747 45.100 0.037 0.000 0.749 132 G HN 0.673 nan 8.290 nan 0.000 0.568 133 A N 0.467 123.271 122.820 -0.027 0.000 1.897 133 A HA 0.096 4.416 4.320 -0.001 0.000 0.215 133 A C 2.428 179.928 177.584 -0.140 0.000 1.181 133 A CA 1.760 53.725 52.037 -0.120 0.000 0.620 133 A CB -0.281 18.578 19.000 -0.235 0.000 0.821 133 A HN 0.280 nan 8.150 nan 0.000 0.443 134 M N 0.379 119.905 119.600 -0.123 0.000 2.132 134 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 134 M C 2.257 178.472 176.300 -0.141 0.000 1.065 134 M CA 1.990 57.199 55.300 -0.153 0.000 1.122 134 M CB -1.265 31.236 32.600 -0.165 0.000 1.365 134 M HN 0.689 nan 8.290 nan 0.000 0.411 135 R N -0.209 120.237 120.500 -0.090 0.000 2.115 135 R HA -0.007 4.332 4.340 -0.001 0.000 0.230 135 R C 2.049 178.290 176.300 -0.098 0.000 1.111 135 R CA 1.579 57.627 56.100 -0.088 0.000 0.976 135 R CB -1.338 28.938 30.300 -0.040 0.000 0.870 135 R HN 0.370 nan 8.270 nan 0.000 0.445 136 G N 1.540 110.280 108.800 -0.100 0.000 2.625 136 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.214 136 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.214 136 G C 0.266 175.059 174.900 -0.178 0.000 1.132 136 G CA -0.162 44.868 45.100 -0.116 0.000 0.782 136 G HN 0.312 nan 8.290 nan 0.000 0.538 137 N N 1.368 119.960 118.700 -0.180 0.000 2.427 137 N HA 0.098 4.837 4.740 -0.001 0.000 0.269 137 N C -0.634 174.766 175.510 -0.182 0.000 1.235 137 N CA -1.807 51.127 53.050 -0.193 0.000 0.934 137 N CB 1.629 40.011 38.487 -0.176 0.000 1.121 137 N HN 0.050 nan 8.380 nan 0.000 0.480 138 P HA -0.033 nan 4.420 nan 0.000 0.222 138 P C 0.157 177.390 177.300 -0.111 0.000 1.157 138 P CA 0.576 63.546 63.100 -0.217 0.000 0.816 138 P CB 0.246 31.648 31.700 -0.497 0.000 0.813 139 V N -1.105 118.757 119.914 -0.086 0.000 2.180 139 V HA 0.404 4.524 4.120 -0.001 0.000 0.265 139 V C -2.537 173.500 176.094 -0.095 0.000 1.214 139 V CA -2.683 59.561 62.300 -0.093 0.000 1.130 139 V CB -0.013 31.719 31.823 -0.151 0.000 1.266 139 V HN -0.001 nan 8.190 nan 0.000 0.473 140 P HA 0.436 nan 4.420 nan 0.000 0.274 140 P C 1.124 178.458 177.300 0.056 0.000 1.256 140 P CA 0.092 63.207 63.100 0.024 0.000 0.795 140 P CB 1.977 33.740 31.700 0.104 0.000 1.038 141 I N -3.309 117.353 120.570 0.154 0.000 4.205 141 I HA -0.379 3.791 4.170 -0.001 0.000 0.094 141 I C 1.628 177.739 176.117 -0.010 0.000 0.521 141 I CA 1.214 62.595 61.300 0.135 0.000 1.179 141 I CB -1.505 36.569 38.000 0.124 0.000 1.046 141 I HN 0.270 nan 8.210 nan 0.000 0.179 142 L N 1.009 122.081 121.223 -0.251 0.000 2.068 142 L HA 0.284 4.624 4.340 -0.001 0.000 0.204 142 L C 1.042 177.668 176.870 -0.406 0.000 1.076 142 L CA 1.990 56.394 54.840 -0.726 0.000 0.753 142 L CB 0.119 41.724 42.059 -0.757 0.000 0.910 142 L HN 0.236 nan 8.230 nan 0.000 0.439 143 I N 2.555 122.961 120.570 -0.272 0.000 2.388 143 I HA 0.231 4.400 4.170 -0.001 0.000 0.281 143 I C -1.960 174.047 176.117 -0.183 0.000 1.046 143 I CA -1.784 59.385 61.300 -0.217 0.000 1.187 143 I CB 1.247 39.139 38.000 -0.179 0.000 1.351 143 I HN 0.087 nan 8.210 nan 0.000 0.472 144 P HA -0.051 nan 4.420 nan 0.000 0.240 144 P C 1.032 178.078 177.300 -0.424 0.000 1.594 144 P CA -0.045 62.760 63.100 -0.493 0.000 1.184 144 P CB -0.606 30.763 31.700 -0.552 0.000 1.915 145 C N -0.351 118.822 119.300 -0.212 0.000 2.525 145 C HA 0.005 4.465 4.460 -0.001 0.000 0.279 145 C C 2.169 177.148 174.990 -0.017 0.000 1.437 145 C CA -0.197 58.716 59.018 -0.175 0.000 1.704 145 C CB -2.445 25.165 27.740 -0.217 0.000 1.672 145 C HN 0.539 nan 8.230 nan 0.000 0.582 146 H N 0.510 119.701 119.070 0.202 0.000 2.497 146 H HA 0.157 4.713 4.556 -0.001 0.000 0.282 146 H C 1.577 176.996 175.328 0.153 0.000 1.003 146 H CA 0.314 56.550 56.048 0.313 0.000 1.307 146 H CB -0.432 29.555 29.762 0.375 0.000 1.437 146 H HN 0.352 nan 8.280 nan 0.000 0.544 147 R N 1.556 122.064 120.500 0.014 0.000 2.237 147 R HA 0.073 4.413 4.340 -0.001 0.000 0.219 147 R C 0.598 176.909 176.300 0.017 0.000 1.080 147 R CA 0.114 56.257 56.100 0.072 0.000 0.995 147 R CB -0.397 29.884 30.300 -0.032 0.000 0.875 147 R HN 0.121 nan 8.270 nan 0.000 0.462 148 V N 2.771 122.649 119.914 -0.059 0.000 2.655 148 V HA 0.074 4.194 4.120 -0.001 0.000 0.300 148 V C 0.432 176.510 176.094 -0.025 0.000 1.044 148 V CA -0.058 62.144 62.300 -0.164 0.000 1.095 148 V CB 1.290 32.862 31.823 -0.419 0.000 0.952 148 V HN 0.099 nan 8.190 nan 0.000 0.485 149 V N 2.426 122.397 119.914 0.096 0.000 2.969 149 V HA 0.479 4.598 4.120 -0.001 0.000 0.304 149 V C -0.223 176.123 176.094 0.419 0.000 1.192 149 V CA -1.227 61.248 62.300 0.291 0.000 0.962 149 V CB 0.797 32.702 31.823 0.137 0.000 1.045 149 V HN 0.803 nan 8.190 nan 0.000 0.428 150 C N 2.527 122.006 119.300 0.300 0.000 2.550 150 C HA 0.130 4.590 4.460 -0.001 0.000 0.406 150 C C 2.391 177.425 174.990 0.073 0.000 1.366 150 C CA 1.014 60.058 59.018 0.042 0.000 1.712 150 C CB 0.276 27.975 27.740 -0.069 0.000 2.613 150 C HN 1.114 nan 8.230 nan 0.000 0.608 151 S N 1.527 117.252 115.700 0.042 0.000 2.423 151 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 151 S C 1.966 176.577 174.600 0.018 0.000 1.014 151 S CA 1.447 59.672 58.200 0.042 0.000 0.965 151 S CB -0.242 62.978 63.200 0.034 0.000 0.785 151 S HN 1.010 nan 8.310 nan 0.000 0.495 152 S N 0.685 116.385 115.700 0.000 0.000 2.584 152 S HA 0.159 4.628 4.470 -0.001 0.000 0.240 152 S C 1.651 176.251 174.600 0.000 0.000 0.975 152 S CA 0.914 59.111 58.200 -0.005 0.000 0.949 152 S CB -0.570 62.620 63.200 -0.017 0.000 0.761 152 S HN 0.751 nan 8.310 nan 0.000 0.536 153 G N 0.842 109.648 108.800 0.009 0.000 2.284 153 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.230 153 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.230 153 G C 0.312 175.216 174.900 0.006 0.000 1.021 153 G CA -0.138 44.965 45.100 0.004 0.000 0.619 153 G HN 1.474 nan 8.290 nan 0.000 0.510 154 A N 0.685 123.510 122.820 0.009 0.000 2.492 154 A HA 0.548 4.868 4.320 -0.001 0.000 0.254 154 A C 1.078 178.688 177.584 0.043 0.000 1.091 154 A CA 0.661 52.707 52.037 0.016 0.000 0.768 154 A CB 0.652 19.657 19.000 0.007 0.000 1.028 154 A HN 1.165 nan 8.150 nan 0.000 0.498 155 V N 5.207 125.149 119.914 0.047 0.000 2.670 155 V HA 0.153 4.272 4.120 -0.001 0.000 0.344 155 V C 1.850 178.020 176.094 0.127 0.000 1.648 155 V CA 0.536 62.886 62.300 0.083 0.000 1.673 155 V CB -2.179 29.674 31.823 0.051 0.000 1.382 155 V HN 1.352 nan 8.190 nan 0.000 0.503 156 G N 2.453 111.333 108.800 0.133 0.000 2.512 156 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.936 156 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.936 156 G C 0.342 175.336 174.900 0.158 0.000 1.344 156 G CA 0.870 46.055 45.100 0.141 0.000 0.883 156 G HN 0.568 nan 8.290 nan 0.000 0.560 157 N N -2.254 116.563 118.700 0.195 0.000 2.741 157 N HA 0.630 5.369 4.740 -0.001 0.000 0.310 157 N C -1.533 174.150 175.510 0.288 0.000 1.295 157 N CA -0.366 52.801 53.050 0.196 0.000 0.893 157 N CB 2.028 40.597 38.487 0.137 0.000 1.247 157 N HN 0.502 nan 8.380 nan 0.000 0.596 158 Y N -0.735 119.622 120.300 0.095 0.000 2.521 158 Y HA 0.095 4.644 4.550 -0.001 0.000 0.328 158 Y C 0.547 176.489 175.900 0.071 0.000 1.151 158 Y CA -0.425 57.729 58.100 0.091 0.000 1.054 158 Y CB 1.386 39.907 38.460 0.101 0.000 1.338 158 Y HN 0.467 nan 8.280 nan 0.000 0.453 159 S N 2.090 117.782 115.700 -0.013 0.000 2.348 159 S HA -0.088 4.382 4.470 -0.001 0.000 0.221 159 S C 1.390 176.093 174.600 0.172 0.000 1.033 159 S CA 1.433 59.659 58.200 0.042 0.000 1.010 159 S CB -0.399 62.763 63.200 -0.063 0.000 0.891 159 S HN 0.877 nan 8.310 nan 0.000 0.442 160 G N 1.036 110.039 108.800 0.340 0.000 3.471 160 G HA2 0.458 4.417 3.960 -0.001 0.000 0.254 160 G HA3 0.458 4.417 3.960 -0.001 0.000 0.254 160 G C 0.460 175.497 174.900 0.229 0.000 1.199 160 G CA 0.038 45.307 45.100 0.281 0.000 1.683 160 G HN 0.745 nan 8.290 nan 0.000 0.625 161 G N -0.286 108.634 108.800 0.199 0.000 3.137 161 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.686 161 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.686 161 G C 0.626 175.596 174.900 0.116 0.000 0.988 161 G CA -0.122 45.055 45.100 0.128 0.000 0.789 161 G HN 0.823 nan 8.290 nan 0.000 0.544 162 L N 2.137 123.426 121.223 0.110 0.000 2.189 162 L HA 0.036 4.376 4.340 -0.001 0.000 0.214 162 L C 2.960 179.844 176.870 0.024 0.000 1.097 162 L CA 2.637 57.531 54.840 0.090 0.000 0.764 162 L CB -0.327 41.786 42.059 0.090 0.000 0.900 162 L HN 1.200 nan 8.230 nan 0.000 0.436 163 A N -0.579 122.257 122.820 0.026 0.000 1.892 163 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 163 A C 2.175 179.765 177.584 0.009 0.000 1.188 163 A CA 2.252 54.305 52.037 0.026 0.000 0.631 163 A CB -1.072 17.945 19.000 0.029 0.000 0.822 163 A HN 0.336 nan 8.150 nan 0.000 0.447 164 V N -0.045 119.827 119.914 -0.069 0.000 2.407 164 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 164 V C 2.482 178.435 176.094 -0.236 0.000 1.055 164 V CA 2.359 64.575 62.300 -0.140 0.000 1.049 164 V CB -0.703 30.980 31.823 -0.233 0.000 0.662 164 V HN 0.665 nan 8.190 nan 0.000 0.455 165 K N -0.224 119.939 120.400 -0.395 0.000 2.097 165 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 165 K C 2.207 178.774 176.600 -0.055 0.000 1.049 165 K CA 1.334 57.440 56.287 -0.301 0.000 0.933 165 K CB -0.027 32.408 32.500 -0.109 0.000 0.717 165 K HN 0.471 nan 8.250 nan 0.000 0.442 166 E N -0.001 120.201 120.200 0.004 0.000 2.005 166 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 166 E C 1.716 178.368 176.600 0.087 0.000 1.010 166 E CA 1.418 57.849 56.400 0.052 0.000 0.825 166 E CB -0.699 29.040 29.700 0.065 0.000 0.769 166 E HN 0.463 nan 8.360 nan 0.000 0.456 167 W N 1.976 123.254 121.300 -0.037 0.000 2.304 167 W HA -0.247 4.412 4.660 -0.001 0.000 0.315 167 W C 2.269 178.793 176.519 0.010 0.000 1.233 167 W CA 1.845 59.187 57.345 -0.005 0.000 1.261 167 W CB -0.479 28.979 29.460 -0.005 0.000 1.150 167 W HN 0.002 nan 8.180 nan 0.000 0.494 168 L N -0.204 121.215 121.223 0.326 0.000 1.955 168 L HA -0.314 4.026 4.340 -0.001 0.000 0.213 168 L C 2.605 179.452 176.870 -0.038 0.000 1.072 168 L CA 1.805 56.733 54.840 0.146 0.000 0.755 168 L CB -1.346 40.581 42.059 -0.220 0.000 0.888 168 L HN 0.071 nan 8.230 nan 0.000 0.432 169 L N -0.499 120.721 121.223 -0.006 0.000 2.021 169 L HA -0.299 4.041 4.340 -0.001 0.000 0.215 169 L C 2.877 179.751 176.870 0.005 0.000 1.074 169 L CA 1.436 56.360 54.840 0.141 0.000 0.760 169 L CB -0.860 41.318 42.059 0.199 0.000 0.889 169 L HN 0.326 nan 8.230 nan 0.000 0.433 170 A N -0.217 122.560 122.820 -0.071 0.000 1.849 170 A HA -0.361 3.958 4.320 -0.001 0.000 0.217 170 A C 2.156 179.534 177.584 -0.342 0.000 1.202 170 A CA 2.296 54.221 52.037 -0.186 0.000 0.629 170 A CB -1.166 17.689 19.000 -0.242 0.000 0.834 170 A HN 0.601 nan 8.150 nan 0.000 0.447 171 H N 0.352 119.038 119.070 -0.640 0.000 2.460 171 H HA -0.106 4.450 4.556 -0.001 0.000 0.297 171 H C 1.674 176.764 175.328 -0.397 0.000 1.103 171 H CA 2.005 57.638 56.048 -0.691 0.000 1.292 171 H CB -0.166 28.935 29.762 -1.101 0.000 1.376 171 H HN 0.661 nan 8.280 nan 0.000 0.531 172 E N -0.681 119.190 120.200 -0.548 0.000 2.482 172 E HA 0.102 4.451 4.350 -0.001 0.000 0.196 172 E C 0.436 176.572 176.600 -0.772 0.000 1.047 172 E CA 0.446 56.377 56.400 -0.782 0.000 0.869 172 E CB 0.338 29.619 29.700 -0.697 0.000 0.836 172 E HN 0.628 nan 8.360 nan 0.000 0.520 173 G N 2.056 110.502 108.800 -0.591 0.000 3.030 173 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.233 173 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.233 173 G C -0.718 173.880 174.900 -0.504 0.000 1.091 173 G CA -0.619 44.197 45.100 -0.472 0.000 1.113 173 G HN 0.152 nan 8.290 nan 0.000 0.556 174 H N -0.291 118.680 119.070 -0.165 0.000 2.977 174 H HA 0.734 5.289 4.556 -0.001 0.000 0.350 174 H C 0.526 175.796 175.328 -0.096 0.000 1.238 174 H CA -0.351 55.627 56.048 -0.116 0.000 1.124 174 H CB 1.863 31.564 29.762 -0.101 0.000 1.866 174 H HN 0.548 nan 8.280 nan 0.000 0.550 175 R N 0.000 120.549 120.500 0.082 0.000 2.786 175 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 175 R CA 0.000 56.110 56.100 0.017 0.000 0.921 175 R CB 0.000 30.302 30.300 0.003 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535