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 1seq_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSASLGSSVT LTcSASSSVS XYMHWYQQKS GTSPVLLIYT DATA SEQUENCE TSNLASGVPS RFSGSGSGTF YSLTISSVEA SDAADYYcHQ WSSYPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KSINSKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKNEYERHNS YTcEATHKXX DATA SEQUENCE XSPIVKSFNR S 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.336 176.300 0.061 0.000 2.045 1 D CA 0.000 54.043 54.000 0.071 0.000 0.868 1 D CB 0.000 40.835 40.800 0.059 0.000 0.688 2 I N 1.060 121.663 120.570 0.055 0.000 2.533 2 I HA 0.113 4.286 4.170 0.005 0.000 0.284 2 I C 0.589 176.732 176.117 0.043 0.000 1.109 2 I CA -0.260 61.062 61.300 0.037 0.000 1.412 2 I CB 1.196 39.202 38.000 0.011 0.000 1.396 2 I HN -0.153 nan 8.210 nan 0.000 0.543 3 V N 8.222 128.164 119.914 0.046 0.000 2.432 3 V HA 0.225 4.348 4.120 0.005 0.000 0.271 3 V C 0.272 176.395 176.094 0.048 0.000 1.046 3 V CA -0.380 61.954 62.300 0.056 0.000 0.945 3 V CB 1.059 32.916 31.823 0.058 0.000 0.992 3 V HN 0.443 nan 8.190 nan 0.000 0.471 4 L N 5.074 126.330 121.223 0.054 0.000 2.280 4 L HA 0.471 4.815 4.340 0.005 0.000 0.287 4 L C 0.162 177.070 176.870 0.063 0.000 1.023 4 L CA -0.160 54.701 54.840 0.036 0.000 0.819 4 L CB 1.511 43.574 42.059 0.006 0.000 1.212 4 L HN 0.554 nan 8.230 nan 0.000 0.420 5 T N 2.922 117.514 114.554 0.063 0.000 2.749 5 T HA 0.329 4.682 4.350 0.005 0.000 0.287 5 T C -0.239 174.511 174.700 0.084 0.000 0.970 5 T CA -0.485 61.663 62.100 0.079 0.000 0.980 5 T CB 1.099 70.018 68.868 0.085 0.000 0.924 5 T HN 0.470 nan 8.240 nan 0.000 0.456 6 Q N 2.107 121.962 119.800 0.092 0.000 2.368 6 Q HA 0.579 4.922 4.340 0.005 0.000 0.263 6 Q C -0.654 175.405 176.000 0.097 0.000 1.009 6 Q CA -0.526 55.341 55.803 0.107 0.000 0.818 6 Q CB 1.727 30.535 28.738 0.116 0.000 1.239 6 Q HN 0.569 nan 8.270 nan 0.000 0.464 7 S N 2.891 118.653 115.700 0.104 0.000 2.547 7 S HA 0.667 5.141 4.470 0.005 0.000 0.281 7 S C -2.562 172.094 174.600 0.093 0.000 1.118 7 S CA -1.353 56.901 58.200 0.090 0.000 0.947 7 S CB 1.139 64.392 63.200 0.089 0.000 1.053 7 S HN 0.291 nan 8.310 nan 0.000 0.482 8 P HA 0.358 nan 4.420 nan 0.000 0.274 8 P C 0.215 177.552 177.300 0.061 0.000 1.237 8 P CA -0.431 62.706 63.100 0.062 0.000 0.793 8 P CB 0.549 32.281 31.700 0.052 0.000 0.977 9 A N 1.607 124.457 122.820 0.051 0.000 2.014 9 A HA 0.048 4.371 4.320 0.005 0.000 0.218 9 A C 0.828 178.438 177.584 0.044 0.000 1.163 9 A CA 1.161 53.224 52.037 0.044 0.000 0.652 9 A CB -0.634 18.387 19.000 0.036 0.000 0.808 9 A HN 0.515 nan 8.150 nan 0.000 0.449 10 I N -0.339 120.258 120.570 0.045 0.000 2.534 10 I HA 0.397 4.570 4.170 0.005 0.000 0.288 10 I C -0.842 175.307 176.117 0.054 0.000 1.077 10 I CA -0.171 61.160 61.300 0.052 0.000 1.051 10 I CB 1.955 39.978 38.000 0.038 0.000 1.234 10 I HN 0.117 nan 8.210 nan 0.000 0.425 11 M N 3.879 123.518 119.600 0.064 0.000 2.602 11 M HA 0.452 4.935 4.480 0.005 0.000 0.312 11 M C -0.463 175.876 176.300 0.065 0.000 1.181 11 M CA -0.624 54.709 55.300 0.054 0.000 0.910 11 M CB 2.486 35.109 32.600 0.039 0.000 1.723 11 M HN 0.487 nan 8.290 nan 0.000 0.459 12 S N 1.135 116.870 115.700 0.058 0.000 2.482 12 S HA 0.890 5.363 4.470 0.005 0.000 0.303 12 S C -1.286 173.343 174.600 0.048 0.000 1.091 12 S CA -0.513 57.731 58.200 0.073 0.000 1.057 12 S CB 1.212 64.464 63.200 0.087 0.000 1.031 12 S HN 0.753 nan 8.310 nan 0.000 0.485 13 A N 2.828 125.675 122.820 0.045 0.000 2.435 13 A HA 0.785 5.108 4.320 0.005 0.000 0.304 13 A C -0.239 177.352 177.584 0.010 0.000 1.064 13 A CA -0.684 51.361 52.037 0.014 0.000 0.727 13 A CB 1.787 20.780 19.000 -0.013 0.000 1.284 13 A HN 0.773 nan 8.150 nan 0.000 0.415 14 S N 0.980 116.678 115.700 -0.004 0.000 2.610 14 S HA 0.578 5.051 4.470 0.005 0.000 0.273 14 S C -0.013 174.569 174.600 -0.029 0.000 1.274 14 S CA -0.544 57.648 58.200 -0.013 0.000 1.023 14 S CB 0.083 63.277 63.200 -0.011 0.000 0.962 14 S HN 0.577 nan 8.310 nan 0.000 0.523 15 L N 3.703 124.905 121.223 -0.036 0.000 2.499 15 L HA 0.295 4.638 4.340 0.005 0.000 0.273 15 L C 1.704 178.549 176.870 -0.042 0.000 1.195 15 L CA 0.879 55.694 54.840 -0.042 0.000 0.882 15 L CB 0.037 42.069 42.059 -0.044 0.000 1.133 15 L HN 1.142 nan 8.230 nan 0.000 0.483 16 G N 1.737 110.507 108.800 -0.050 0.000 2.225 16 G HA2 -0.300 3.663 3.960 0.005 0.000 0.254 16 G HA3 -0.300 3.663 3.960 0.005 0.000 0.254 16 G C 0.314 175.180 174.900 -0.057 0.000 0.988 16 G CA 0.290 45.359 45.100 -0.052 0.000 0.625 16 G HN 0.757 nan 8.290 nan 0.000 0.527 17 S N -0.026 115.640 115.700 -0.056 0.000 2.693 17 S HA 0.757 5.230 4.470 0.005 0.000 0.276 17 S C 0.346 174.898 174.600 -0.080 0.000 1.192 17 S CA 0.612 58.777 58.200 -0.057 0.000 0.994 17 S CB 1.837 65.011 63.200 -0.043 0.000 1.012 17 S HN 1.816 nan 8.310 nan 0.000 0.550 18 S N 0.029 115.682 115.700 -0.079 0.000 2.541 18 S HA 0.719 5.192 4.470 0.005 0.000 0.283 18 S C -0.539 174.004 174.600 -0.095 0.000 1.196 18 S CA -0.706 57.433 58.200 -0.102 0.000 1.062 18 S CB 1.054 64.199 63.200 -0.092 0.000 1.009 18 S HN 1.282 nan 8.310 nan 0.000 0.502 19 V N 1.877 121.717 119.914 -0.124 0.000 3.007 19 V HA 0.762 4.885 4.120 0.005 0.000 0.311 19 V C -1.028 174.983 176.094 -0.138 0.000 1.120 19 V CA -0.230 62.004 62.300 -0.109 0.000 0.980 19 V CB 2.478 34.238 31.823 -0.105 0.000 1.033 19 V HN 1.128 nan 8.190 nan 0.000 0.429 20 T N 6.689 121.181 114.554 -0.103 0.000 2.848 20 T HA 0.680 5.034 4.350 0.005 0.000 0.285 20 T C -1.142 173.503 174.700 -0.092 0.000 0.995 20 T CA -0.271 61.760 62.100 -0.114 0.000 0.970 20 T CB 1.251 70.084 68.868 -0.059 0.000 0.976 20 T HN 0.432 nan 8.240 nan 0.000 0.441 21 L N 3.609 124.741 121.223 -0.153 0.000 2.317 21 L HA 0.654 4.997 4.340 0.005 0.000 0.281 21 L C 0.908 177.781 176.870 0.004 0.000 1.024 21 L CA -0.374 54.425 54.840 -0.068 0.000 0.810 21 L CB 1.672 43.669 42.059 -0.103 0.000 1.240 21 L HN 0.823 nan 8.230 nan 0.000 0.427 22 T N -1.376 113.244 114.554 0.109 0.000 2.950 22 T HA 0.677 5.030 4.350 0.005 0.000 0.288 22 T C -0.604 174.192 174.700 0.160 0.000 1.035 22 T CA -0.795 61.347 62.100 0.070 0.000 1.028 22 T CB 1.737 70.614 68.868 0.014 0.000 1.109 22 T HN 0.672 nan 8.240 nan 0.000 0.514 23 c N 3.005 121.604 118.600 -0.002 0.000 2.620 23 c HA 0.737 5.310 4.570 0.005 0.000 0.356 23 c C -0.308 173.740 174.090 -0.070 0.000 1.082 23 c CA -0.336 55.994 56.329 0.001 0.000 1.293 23 c CB -0.081 42.378 42.510 -0.086 0.000 1.836 23 c HN 1.170 nan 8.230 nan 0.000 0.453 24 S N 4.577 120.294 115.700 0.028 0.000 2.509 24 S HA 0.892 5.365 4.470 0.005 0.000 0.297 24 S C -0.230 174.426 174.600 0.094 0.000 1.118 24 S CA -0.327 57.944 58.200 0.119 0.000 1.074 24 S CB 1.809 65.145 63.200 0.226 0.000 1.038 24 S HN 1.590 nan 8.310 nan 0.000 0.498 25 A N 1.564 124.450 122.820 0.110 0.000 2.325 25 A HA 0.688 5.012 4.320 0.005 0.000 0.333 25 A C 0.975 178.601 177.584 0.070 0.000 1.155 25 A CA -0.427 51.651 52.037 0.068 0.000 0.814 25 A CB 1.002 20.033 19.000 0.052 0.000 1.206 25 A HN 1.328 nan 8.150 nan 0.000 0.482 26 S N 0.240 115.970 115.700 0.051 0.000 2.522 26 S HA 0.162 4.636 4.470 0.005 0.000 0.227 26 S C 0.732 175.356 174.600 0.040 0.000 0.986 26 S CA 0.804 59.032 58.200 0.048 0.000 0.929 26 S CB -0.207 63.020 63.200 0.044 0.000 0.769 26 S HN 1.185 nan 8.310 nan 0.000 0.529 27 S N 0.368 116.088 115.700 0.034 0.000 2.546 27 S HA 0.575 5.048 4.470 0.005 0.000 0.274 27 S C -0.630 173.984 174.600 0.025 0.000 1.121 27 S CA -0.642 57.573 58.200 0.025 0.000 0.887 27 S CB 1.643 64.852 63.200 0.016 0.000 1.094 27 S HN 0.310 nan 8.310 nan 0.000 0.474 28 S N 1.902 117.614 115.700 0.020 0.000 2.558 28 S HA 0.394 4.867 4.470 0.005 0.000 0.288 28 S C 0.000 174.597 174.600 -0.005 0.000 1.318 28 S CA -0.211 58.002 58.200 0.021 0.000 1.056 28 S CB 0.348 63.549 63.200 0.002 0.000 0.853 28 S HN 1.158 nan 8.310 nan 0.000 0.505 29 V N 0.167 120.084 119.914 0.004 0.000 2.841 29 V HA 0.691 4.814 4.120 0.005 0.000 0.310 29 V C 0.100 176.129 176.094 -0.109 0.000 1.090 29 V CA -0.981 61.270 62.300 -0.081 0.000 0.930 29 V CB 1.667 33.401 31.823 -0.149 0.000 1.014 29 V HN 0.706 nan 8.190 nan 0.000 0.425 33 M N 1.395 120.533 119.600 -0.770 0.000 2.572 33 M HA 0.590 5.073 4.480 0.005 0.000 0.299 33 M C -1.754 174.041 176.300 -0.841 0.000 1.205 33 M CA -0.348 54.386 55.300 -0.943 0.000 0.876 33 M CB 1.788 33.664 32.600 -1.206 0.000 1.728 33 M HN 0.655 nan 8.290 nan 0.000 0.458 34 H N 0.998 119.901 119.070 -0.278 0.000 2.797 34 H HA 0.543 5.102 4.556 0.005 0.000 0.372 34 H C -1.736 173.425 175.328 -0.279 0.000 1.168 34 H CA -0.406 55.587 56.048 -0.091 0.000 1.163 34 H CB 1.362 31.142 29.762 0.031 0.000 1.778 34 H HN 0.744 nan 8.280 nan 0.000 0.551 35 W N 1.016 122.322 121.300 0.011 0.000 2.883 35 W HA 0.435 5.098 4.660 0.005 0.000 0.335 35 W C -1.130 175.307 176.519 -0.136 0.000 1.083 35 W CA -0.553 56.825 57.345 0.054 0.000 1.233 35 W CB 1.075 30.596 29.460 0.103 0.000 1.412 35 W HN 0.402 nan 8.180 nan 0.000 0.490 36 Y N 1.066 121.640 120.300 0.457 0.000 2.509 36 Y HA 0.467 5.020 4.550 0.005 0.000 0.341 36 Y C 0.000 176.055 175.900 0.258 0.000 1.038 36 Y CA -1.291 56.983 58.100 0.289 0.000 1.089 36 Y CB 2.219 40.809 38.460 0.217 0.000 1.241 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.411 122.353 119.800 0.236 0.000 2.340 37 Q HA 0.353 4.696 4.340 0.005 0.000 0.268 37 Q C -1.627 174.363 176.000 -0.016 0.000 1.031 37 Q CA -0.902 54.861 55.803 -0.068 0.000 0.804 37 Q CB 1.943 30.574 28.738 -0.179 0.000 1.286 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.834 123.603 119.800 -0.052 0.000 2.339 38 Q HA 0.365 4.708 4.340 0.005 0.000 0.268 38 Q C -1.345 174.631 176.000 -0.040 0.000 1.027 38 Q CA -0.463 55.342 55.803 0.004 0.000 0.759 38 Q CB 1.297 30.098 28.738 0.105 0.000 1.244 38 Q HN 0.488 nan 8.270 nan 0.000 0.464 39 K N 1.347 121.727 120.400 -0.034 0.000 2.106 39 K HA 0.304 4.627 4.320 0.005 0.000 0.246 39 K C -0.173 176.424 176.600 -0.006 0.000 0.987 39 K CA -0.689 55.584 56.287 -0.023 0.000 0.904 39 K CB 1.447 33.937 32.500 -0.017 0.000 1.071 39 K HN 0.501 nan 8.250 nan 0.000 0.453 40 S N 0.318 116.019 115.700 0.002 0.000 2.596 40 S HA 0.104 4.578 4.470 0.005 0.000 0.298 40 S C 1.129 175.730 174.600 0.000 0.000 1.255 40 S CA 1.228 59.433 58.200 0.009 0.000 1.083 40 S CB -0.755 62.452 63.200 0.011 0.000 0.837 40 S HN 0.834 nan 8.310 nan 0.000 0.499 41 G N 3.348 112.148 108.800 0.001 0.000 2.184 41 G HA2 -0.252 3.711 3.960 0.005 0.000 0.264 41 G HA3 -0.252 3.711 3.960 0.005 0.000 0.264 41 G C 0.223 175.113 174.900 -0.017 0.000 0.975 41 G CA 0.721 45.817 45.100 -0.007 0.000 0.642 41 G HN 1.459 nan 8.290 nan 0.000 0.536 42 T N -1.768 112.775 114.554 -0.020 0.000 2.916 42 T HA 0.775 5.128 4.350 0.005 0.000 0.292 42 T C 0.340 175.015 174.700 -0.042 0.000 1.064 42 T CA 0.378 62.461 62.100 -0.028 0.000 1.011 42 T CB 1.865 70.721 68.868 -0.022 0.000 1.152 42 T HN 1.389 nan 8.240 nan 0.000 0.510 43 S N 0.638 116.305 115.700 -0.054 0.000 2.603 43 S HA 0.488 4.961 4.470 0.005 0.000 0.268 43 S C -2.679 171.876 174.600 -0.075 0.000 1.317 43 S CA -1.061 57.088 58.200 -0.085 0.000 1.012 43 S CB -0.581 62.563 63.200 -0.094 0.000 0.926 43 S HN 0.622 nan 8.310 nan 0.000 0.539 44 P HA 0.209 nan 4.420 nan 0.000 0.264 44 P C -1.121 176.210 177.300 0.053 0.000 1.183 44 P CA -0.170 62.888 63.100 -0.069 0.000 0.763 44 P CB 0.367 31.896 31.700 -0.285 0.000 0.807 45 V N 4.709 124.710 119.914 0.146 0.000 2.513 45 V HA 0.223 4.346 4.120 0.005 0.000 0.299 45 V C 0.178 176.411 176.094 0.232 0.000 1.035 45 V CA -0.925 61.465 62.300 0.151 0.000 0.889 45 V CB 1.701 33.553 31.823 0.048 0.000 0.988 45 V HN 0.385 nan 8.190 nan 0.000 0.440 46 L N 4.792 126.116 121.223 0.168 0.000 2.462 46 L HA 0.253 4.596 4.340 0.005 0.000 0.272 46 L C 0.494 177.333 176.870 -0.052 0.000 1.166 46 L CA 0.956 55.754 54.840 -0.071 0.000 0.880 46 L CB 0.232 42.235 42.059 -0.093 0.000 1.142 46 L HN 0.633 nan 8.230 nan 0.000 0.473 47 L N 4.988 126.169 121.223 -0.069 0.000 2.435 47 L HA 0.311 4.654 4.340 0.005 0.000 0.195 47 L C -0.036 176.840 176.870 0.010 0.000 1.072 47 L CA 0.027 54.816 54.840 -0.084 0.000 0.833 47 L CB 0.208 42.171 42.059 -0.159 0.000 1.081 47 L HN 0.442 nan 8.230 nan 0.000 0.485 48 I N -0.057 120.574 120.570 0.100 0.000 2.533 48 I HA 0.264 4.438 4.170 0.005 0.000 0.290 48 I C -1.097 175.167 176.117 0.246 0.000 1.056 48 I CA -0.590 60.797 61.300 0.145 0.000 1.057 48 I CB 1.713 39.813 38.000 0.166 0.000 1.240 48 I HN 0.031 nan 8.210 nan 0.000 0.423 49 Y N 1.607 121.985 120.300 0.131 0.000 2.524 49 Y HA 0.578 5.131 4.550 0.005 0.000 0.344 49 Y C 0.653 176.644 175.900 0.152 0.000 1.012 49 Y CA -1.184 57.060 58.100 0.240 0.000 1.068 49 Y CB 1.268 39.819 38.460 0.152 0.000 1.249 49 Y HN 0.615 nan 8.280 nan 0.000 0.468 50 T N 2.494 117.176 114.554 0.215 0.000 3.803 50 T HA -0.263 4.091 4.350 0.005 0.000 0.376 50 T C 0.763 175.441 174.700 -0.037 0.000 0.761 50 T CA 1.547 63.587 62.100 -0.099 0.000 1.962 50 T CB -2.193 66.578 68.868 -0.161 0.000 1.780 50 T HN 1.212 nan 8.240 nan 0.000 0.771 51 T N -1.463 113.073 114.554 -0.031 0.000 12.057 51 T HA -0.322 4.032 4.350 0.005 0.000 0.412 51 T C 1.233 176.005 174.700 0.121 0.000 1.495 51 T CA 2.652 64.835 62.100 0.138 0.000 2.454 51 T CB -1.720 67.314 68.868 0.277 0.000 2.808 51 T HN 1.394 nan 8.240 nan 0.000 0.847 52 S N -0.015 115.686 115.700 0.002 0.000 2.893 52 S HA 0.288 4.762 4.470 0.005 0.000 0.258 52 S C -0.221 174.295 174.600 -0.141 0.000 1.034 52 S CA -0.650 57.527 58.200 -0.038 0.000 1.167 52 S CB 0.423 63.617 63.200 -0.010 0.000 1.137 52 S HN 0.545 nan 8.310 nan 0.000 0.650 53 N N 2.159 120.659 118.700 -0.334 0.000 2.434 53 N HA 0.376 5.119 4.740 0.005 0.000 0.272 53 N C -0.945 174.315 175.510 -0.417 0.000 1.040 53 N CA -0.295 52.433 53.050 -0.537 0.000 0.956 53 N CB 1.518 39.299 38.487 -1.177 0.000 1.108 53 N HN 0.330 nan 8.380 nan 0.000 0.481 54 L N 2.027 123.167 121.223 -0.137 0.000 2.367 54 L HA 0.230 4.573 4.340 0.005 0.000 0.275 54 L C 1.015 177.993 176.870 0.180 0.000 1.129 54 L CA -0.413 54.441 54.840 0.024 0.000 0.839 54 L CB 0.665 42.754 42.059 0.050 0.000 1.133 54 L HN 0.504 nan 8.230 nan 0.000 0.453 55 A N 3.062 126.012 122.820 0.217 0.000 2.366 55 A HA 0.338 4.662 4.320 0.005 0.000 0.249 55 A C 0.412 178.067 177.584 0.118 0.000 1.084 55 A CA -0.423 51.756 52.037 0.236 0.000 0.794 55 A CB 0.262 19.343 19.000 0.135 0.000 1.034 55 A HN 0.712 nan 8.150 nan 0.000 0.491 56 S N 0.058 115.804 115.700 0.077 0.000 2.575 56 S HA 0.369 4.842 4.470 0.005 0.000 0.295 56 S C 1.411 176.031 174.600 0.034 0.000 1.267 56 S CA 0.903 59.130 58.200 0.046 0.000 1.074 56 S CB 0.160 63.370 63.200 0.017 0.000 0.829 56 S HN 2.217 nan 8.310 nan 0.000 0.497 57 G N 1.710 110.533 108.800 0.037 0.000 2.179 57 G HA2 -0.252 3.711 3.960 0.005 0.000 0.260 57 G HA3 -0.252 3.711 3.960 0.005 0.000 0.260 57 G C 0.107 175.031 174.900 0.040 0.000 0.977 57 G CA 0.025 45.145 45.100 0.033 0.000 0.641 57 G HN 0.740 nan 8.290 nan 0.000 0.533 58 V N 3.531 123.471 119.914 0.043 0.000 2.461 58 V HA 0.432 4.555 4.120 0.005 0.000 0.275 58 V C -0.856 175.312 176.094 0.123 0.000 1.047 58 V CA -1.252 61.074 62.300 0.044 0.000 0.955 58 V CB 1.250 33.062 31.823 -0.018 0.000 0.988 58 V HN 0.291 nan 8.190 nan 0.000 0.471 59 P HA 0.048 nan 4.420 nan 0.000 0.267 59 P C 0.799 178.232 177.300 0.222 0.000 1.200 59 P CA -0.002 63.222 63.100 0.207 0.000 0.772 59 P CB 0.689 32.526 31.700 0.228 0.000 0.855 60 S N 2.358 118.126 115.700 0.113 0.000 2.547 60 S HA -0.165 4.308 4.470 0.005 0.000 0.235 60 S C 1.518 176.136 174.600 0.031 0.000 0.980 60 S CA 0.410 58.654 58.200 0.073 0.000 0.941 60 S CB -0.743 62.478 63.200 0.035 0.000 0.763 60 S HN 0.644 nan 8.310 nan 0.000 0.532 61 R N -0.252 120.242 120.500 -0.011 0.000 2.316 61 R HA 0.194 4.537 4.340 0.005 0.000 0.202 61 R C -0.460 175.671 176.300 -0.282 0.000 1.029 61 R CA 0.212 56.217 56.100 -0.159 0.000 1.018 61 R CB -0.447 29.711 30.300 -0.237 0.000 0.888 61 R HN 0.371 nan 8.270 nan 0.000 0.471 62 F N 1.492 121.412 119.950 -0.049 0.000 2.399 62 F HA 0.381 4.911 4.527 0.005 0.000 0.334 62 F C 0.437 176.183 175.800 -0.091 0.000 1.097 62 F CA -0.178 57.775 58.000 -0.079 0.000 1.076 62 F CB 1.795 40.768 39.000 -0.046 0.000 1.162 62 F HN 0.134 nan 8.300 nan 0.000 0.495 63 S N 1.028 116.752 115.700 0.040 0.000 2.596 63 S HA 0.936 5.409 4.470 0.005 0.000 0.270 63 S C -0.847 173.696 174.600 -0.095 0.000 1.155 63 S CA -0.745 57.441 58.200 -0.023 0.000 0.827 63 S CB 1.745 64.918 63.200 -0.045 0.000 1.130 63 S HN 1.014 nan 8.310 nan 0.000 0.467 64 G N 0.087 108.843 108.800 -0.075 0.000 2.696 64 G HA2 0.759 4.722 3.960 0.005 0.000 0.295 64 G HA3 0.759 4.722 3.960 0.005 0.000 0.295 64 G C -0.966 173.940 174.900 0.010 0.000 1.398 64 G CA -0.294 44.756 45.100 -0.082 0.000 0.920 64 G HN 1.702 nan 8.290 nan 0.000 0.492 65 S N -0.985 114.748 115.700 0.054 0.000 2.596 65 S HA 0.977 5.450 4.470 0.005 0.000 0.270 65 S C -0.213 174.431 174.600 0.073 0.000 1.155 65 S CA -0.155 58.081 58.200 0.060 0.000 0.827 65 S CB 1.899 65.108 63.200 0.014 0.000 1.130 65 S HN 2.515 nan 8.310 nan 0.000 0.467 66 G N -0.366 108.393 108.800 -0.068 0.000 2.336 66 G HA2 0.548 4.511 3.960 0.005 0.000 0.300 66 G HA3 0.548 4.511 3.960 0.005 0.000 0.300 66 G C -1.066 173.410 174.900 -0.707 0.000 1.375 66 G CA 0.087 44.892 45.100 -0.493 0.000 0.885 66 G HN 1.763 nan 8.290 nan 0.000 0.599 67 S N -1.630 113.423 115.700 -1.079 0.000 2.597 67 S HA 0.717 5.190 4.470 0.005 0.000 0.274 67 S C 0.966 175.338 174.600 -0.380 0.000 1.132 67 S CA 1.144 59.015 58.200 -0.549 0.000 0.835 67 S CB 0.863 63.922 63.200 -0.236 0.000 1.092 67 S HN 2.947 nan 8.310 nan 0.000 0.457 68 G N 2.466 111.201 108.800 -0.108 0.000 2.677 68 G HA2 -0.353 3.610 3.960 0.005 0.000 0.321 68 G HA3 -0.353 3.610 3.960 0.005 0.000 0.321 68 G C 0.863 175.837 174.900 0.124 0.000 1.181 68 G CA 1.758 46.859 45.100 0.001 0.000 0.965 68 G HN 2.101 nan 8.290 nan 0.000 0.548 69 T N -3.013 111.611 114.554 0.116 0.000 3.084 69 T HA 0.601 4.954 4.350 0.005 0.000 0.270 69 T C 0.007 174.867 174.700 0.268 0.000 1.008 69 T CA 0.740 62.955 62.100 0.192 0.000 0.900 69 T CB 0.299 69.249 68.868 0.136 0.000 1.084 69 T HN 0.976 nan 8.240 nan 0.000 0.538 70 F N 2.084 122.032 119.950 -0.003 0.000 2.499 70 F HA 0.684 5.214 4.527 0.005 0.000 0.333 70 F C -1.708 173.995 175.800 -0.161 0.000 1.138 70 F CA -1.623 56.378 58.000 0.002 0.000 0.945 70 F CB 1.201 40.179 39.000 -0.037 0.000 1.181 70 F HN 0.032 nan 8.300 nan 0.000 0.435 71 Y N 2.238 122.273 120.300 -0.441 0.000 2.605 71 Y HA 0.707 5.260 4.550 0.005 0.000 0.343 71 Y C -0.191 175.614 175.900 -0.158 0.000 1.036 71 Y CA -0.786 57.221 58.100 -0.155 0.000 1.065 71 Y CB 2.412 40.894 38.460 0.036 0.000 1.288 71 Y HN 0.547 nan 8.280 nan 0.000 0.481 72 S N 1.035 116.868 115.700 0.222 0.000 2.596 72 S HA 0.775 5.248 4.470 0.005 0.000 0.270 72 S C -2.248 172.174 174.600 -0.297 0.000 1.155 72 S CA -0.806 57.411 58.200 0.029 0.000 0.827 72 S CB 2.037 65.205 63.200 -0.054 0.000 1.130 72 S HN 0.631 nan 8.310 nan 0.000 0.467 73 L N 1.243 122.041 121.223 -0.708 0.000 2.381 73 L HA 0.797 5.140 4.340 0.005 0.000 0.274 73 L C -0.917 175.681 176.870 -0.454 0.000 0.988 73 L CA 0.247 54.563 54.840 -0.873 0.000 0.824 73 L CB 1.984 43.127 42.059 -1.527 0.000 1.263 73 L HN 0.943 nan 8.230 nan 0.000 0.410 74 T N 6.139 120.512 114.554 -0.303 0.000 2.829 74 T HA 0.618 4.971 4.350 0.005 0.000 0.280 74 T C -0.300 174.239 174.700 -0.268 0.000 0.999 74 T CA -0.174 61.785 62.100 -0.235 0.000 0.983 74 T CB 1.150 69.922 68.868 -0.161 0.000 0.968 74 T HN 0.430 nan 8.240 nan 0.000 0.446 75 I N 2.997 123.374 120.570 -0.322 0.000 2.354 75 I HA 0.169 4.342 4.170 0.005 0.000 0.286 75 I C 1.677 177.609 176.117 -0.308 0.000 1.007 75 I CA -0.547 60.474 61.300 -0.464 0.000 1.167 75 I CB 1.702 39.387 38.000 -0.525 0.000 1.320 75 I HN 0.798 nan 8.210 nan 0.000 0.458 76 S N 4.011 119.548 115.700 -0.272 0.000 2.365 76 S HA -0.130 4.343 4.470 0.005 0.000 0.225 76 S C 0.825 175.334 174.600 -0.153 0.000 1.039 76 S CA 1.078 59.172 58.200 -0.176 0.000 1.033 76 S CB -0.223 62.892 63.200 -0.142 0.000 0.887 76 S HN 0.719 nan 8.310 nan 0.000 0.447 77 S N 0.608 116.204 115.700 -0.174 0.000 2.737 77 S HA 0.572 5.045 4.470 0.005 0.000 0.269 77 S C -0.748 173.765 174.600 -0.145 0.000 1.150 77 S CA -0.963 57.158 58.200 -0.131 0.000 1.077 77 S CB 1.152 64.295 63.200 -0.096 0.000 1.075 77 S HN 0.213 nan 8.310 nan 0.000 0.476 78 V N 4.122 123.957 119.914 -0.131 0.000 2.617 78 V HA 0.155 4.278 4.120 0.005 0.000 0.304 78 V C 0.503 176.554 176.094 -0.072 0.000 1.040 78 V CA 0.559 62.791 62.300 -0.112 0.000 1.149 78 V CB 0.024 31.797 31.823 -0.083 0.000 0.914 78 V HN 0.858 nan 8.190 nan 0.000 0.487 79 E N 2.856 123.026 120.200 -0.051 0.000 2.281 79 E HA 0.543 4.897 4.350 0.005 0.000 0.262 79 E C 0.923 177.522 176.600 -0.001 0.000 0.933 79 E CA -0.320 56.066 56.400 -0.023 0.000 0.809 79 E CB 2.020 31.715 29.700 -0.009 0.000 1.242 79 E HN 0.552 nan 8.360 nan 0.000 0.418 80 A N 1.153 123.968 122.820 -0.009 0.000 1.940 80 A HA -0.158 4.165 4.320 0.005 0.000 0.219 80 A C 1.996 179.589 177.584 0.015 0.000 1.176 80 A CA 1.770 53.800 52.037 -0.011 0.000 0.631 80 A CB -0.376 18.605 19.000 -0.031 0.000 0.814 80 A HN 0.434 nan 8.150 nan 0.000 0.446 81 S N 0.163 115.883 115.700 0.033 0.000 2.547 81 S HA -0.076 4.397 4.470 0.005 0.000 0.235 81 S C 0.829 175.498 174.600 0.116 0.000 0.980 81 S CA 0.939 59.175 58.200 0.060 0.000 0.941 81 S CB -0.297 62.942 63.200 0.065 0.000 0.763 81 S HN 0.571 nan 8.310 nan 0.000 0.532 82 D N 1.766 122.250 120.400 0.140 0.000 2.349 82 D HA 0.159 4.802 4.640 0.005 0.000 0.224 82 D C 0.668 177.128 176.300 0.267 0.000 1.029 82 D CA 0.084 54.240 54.000 0.259 0.000 0.879 82 D CB -0.106 40.816 40.800 0.203 0.000 0.906 82 D HN 0.314 nan 8.370 nan 0.000 0.528 83 A N 0.872 123.780 122.820 0.147 0.000 2.505 83 A HA 0.466 4.789 4.320 0.005 0.000 0.271 83 A C 0.456 178.102 177.584 0.104 0.000 1.112 83 A CA 0.479 52.590 52.037 0.122 0.000 0.781 83 A CB -0.202 18.823 19.000 0.041 0.000 1.059 83 A HN 0.211 nan 8.150 nan 0.000 0.508 84 A N 2.934 125.829 122.820 0.125 0.000 2.456 84 A HA 0.603 4.926 4.320 0.005 0.000 0.294 84 A C -1.608 175.930 177.584 -0.077 0.000 1.057 84 A CA -0.804 51.211 52.037 -0.036 0.000 0.623 84 A CB 0.503 19.376 19.000 -0.212 0.000 1.338 84 A HN 0.601 nan 8.150 nan 0.000 0.464 85 D N 0.149 120.440 120.400 -0.181 0.000 2.168 85 D HA 0.601 5.244 4.640 0.005 0.000 0.246 85 D C -1.523 174.564 176.300 -0.355 0.000 1.050 85 D CA 0.685 54.590 54.000 -0.160 0.000 0.857 85 D CB 1.077 41.826 40.800 -0.085 0.000 1.169 85 D HN 0.352 nan 8.370 nan 0.000 0.453 86 Y N 1.077 121.349 120.300 -0.047 0.000 2.350 86 Y HA 0.356 4.909 4.550 0.005 0.000 0.338 86 Y C -0.556 175.383 175.900 0.065 0.000 0.961 86 Y CA -0.829 57.361 58.100 0.150 0.000 1.100 86 Y CB 1.255 39.854 38.460 0.232 0.000 1.179 86 Y HN 0.230 nan 8.280 nan 0.000 0.454 87 Y N 1.817 122.395 120.300 0.463 0.000 2.409 87 Y HA 0.537 5.090 4.550 0.005 0.000 0.343 87 Y C 0.201 176.268 175.900 0.277 0.000 0.973 87 Y CA -1.365 56.952 58.100 0.361 0.000 1.064 87 Y CB 1.297 39.943 38.460 0.309 0.000 1.207 87 Y HN 0.739 nan 8.280 nan 0.000 0.452 88 c N 1.636 120.271 118.600 0.057 0.000 2.362 88 c HA 0.733 5.306 4.570 0.005 0.000 0.363 88 c C -0.364 173.720 174.090 -0.011 0.000 1.220 88 c CA -0.490 55.521 56.329 -0.530 0.000 2.379 88 c CB 0.958 42.814 42.510 -1.090 0.000 2.351 88 c HN 1.003 nan 8.230 nan 0.000 0.582 89 H N 0.885 119.790 119.070 -0.275 0.000 3.085 89 H HA 0.499 5.058 4.556 0.005 0.000 0.356 89 H C -1.733 173.484 175.328 -0.184 0.000 1.178 89 H CA -0.104 55.791 56.048 -0.255 0.000 1.214 89 H CB 2.089 31.785 29.762 -0.111 0.000 1.881 89 H HN 0.941 nan 8.280 nan 0.000 0.538 90 Q N 4.238 123.577 119.800 -0.768 0.000 2.372 90 Q HA 0.269 4.612 4.340 0.005 0.000 0.273 90 Q C -0.937 174.643 176.000 -0.700 0.000 1.078 90 Q CA -0.853 54.613 55.803 -0.562 0.000 0.806 90 Q CB 1.587 30.106 28.738 -0.366 0.000 1.332 90 Q HN 0.723 nan 8.270 nan 0.000 0.435 91 W N 2.095 122.930 121.300 -0.775 0.000 1.948 91 W HA 0.431 5.094 4.660 0.005 0.000 0.300 91 W C -1.025 175.137 176.519 -0.594 0.000 0.890 91 W CA -0.431 56.275 57.345 -1.065 0.000 1.799 91 W CB -0.432 27.896 29.460 -1.886 0.000 1.073 91 W HN 0.545 nan 8.180 nan 0.000 0.499 92 S N 1.240 116.647 115.700 -0.489 0.000 2.428 92 S HA -0.055 4.418 4.470 0.005 0.000 0.230 92 S C 0.798 175.259 174.600 -0.232 0.000 1.014 92 S CA 1.105 59.060 58.200 -0.408 0.000 0.957 92 S CB 0.111 63.140 63.200 -0.284 0.000 0.784 92 S HN 0.269 nan 8.310 nan 0.000 0.499 93 S N -0.243 115.378 115.700 -0.131 0.000 2.541 93 S HA 0.592 5.066 4.470 0.005 0.000 0.280 93 S C -1.454 173.195 174.600 0.082 0.000 1.112 93 S CA -0.747 57.435 58.200 -0.030 0.000 0.925 93 S CB 0.642 63.842 63.200 -0.002 0.000 1.067 93 S HN 0.242 nan 8.310 nan 0.000 0.479 94 Y N 3.921 124.345 120.300 0.207 0.000 2.319 94 Y HA 0.390 4.943 4.550 0.005 0.000 0.328 94 Y C -1.318 174.629 175.900 0.080 0.000 1.133 94 Y CA -1.229 56.953 58.100 0.137 0.000 1.265 94 Y CB 0.721 39.204 38.460 0.038 0.000 1.218 94 Y HN 0.534 nan 8.280 nan 0.000 0.508 95 P HA 0.031 nan 4.420 nan 0.000 0.281 95 P C -1.008 176.463 177.300 0.284 0.000 1.249 95 P CA -0.543 62.691 63.100 0.222 0.000 0.810 95 P CB 0.838 32.615 31.700 0.130 0.000 1.008 96 W N 1.681 123.056 121.300 0.125 0.000 2.181 96 W HA 0.258 4.921 4.660 0.005 0.000 0.335 96 W C 0.925 177.453 176.519 0.016 0.000 1.310 96 W CA 0.042 57.400 57.345 0.020 0.000 1.226 96 W CB -0.496 29.032 29.460 0.113 0.000 1.155 96 W HN 0.364 nan 8.180 nan 0.000 0.565 97 T N -0.418 114.198 114.554 0.103 0.000 2.887 97 T HA 0.840 5.193 4.350 0.005 0.000 0.292 97 T C -1.195 173.458 174.700 -0.078 0.000 1.087 97 T CA -0.822 61.333 62.100 0.092 0.000 1.009 97 T CB 1.985 70.909 68.868 0.094 0.000 1.203 97 T HN 0.063 nan 8.240 nan 0.000 0.518 98 F N -0.559 119.507 119.950 0.193 0.000 2.588 98 F HA 0.693 5.223 4.527 0.005 0.000 0.314 98 F C 0.968 176.853 175.800 0.142 0.000 1.069 98 F CA -0.765 57.344 58.000 0.183 0.000 0.931 98 F CB 2.098 41.166 39.000 0.113 0.000 1.260 98 F HN 1.043 nan 8.300 nan 0.000 0.465 99 G N 0.046 109.058 108.800 0.353 0.000 2.599 99 G HA2 0.391 4.355 3.960 0.005 0.000 0.264 99 G HA3 0.391 4.355 3.960 0.005 0.000 0.264 99 G C 0.919 176.022 174.900 0.338 0.000 1.200 99 G CA -0.191 45.056 45.100 0.245 0.000 0.896 99 G HN 0.956 nan 8.290 nan 0.000 0.536 100 G N -1.257 107.676 108.800 0.221 0.000 2.744 100 G HA2 0.463 4.426 3.960 0.005 0.000 0.211 100 G HA3 0.463 4.426 3.960 0.005 0.000 0.211 100 G C 1.003 175.987 174.900 0.139 0.000 1.143 100 G CA 0.934 46.159 45.100 0.208 0.000 0.788 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.659 107.140 108.800 -0.003 0.000 2.721 101 G HA2 0.094 4.057 3.960 0.005 0.000 0.686 101 G HA3 0.094 4.057 3.960 0.005 0.000 0.686 101 G C -0.534 174.272 174.900 -0.156 0.000 1.236 101 G CA -0.328 44.520 45.100 -0.419 0.000 0.786 101 G HN 0.563 nan 8.290 nan 0.000 0.616 102 T N 2.258 116.764 114.554 -0.080 0.000 2.812 102 T HA 0.537 4.890 4.350 0.005 0.000 0.282 102 T C 0.283 175.037 174.700 0.090 0.000 0.990 102 T CA -0.568 61.561 62.100 0.048 0.000 0.960 102 T CB 1.586 70.528 68.868 0.124 0.000 0.948 102 T HN 0.717 nan 8.240 nan 0.000 0.438 103 K N 3.303 123.749 120.400 0.077 0.000 2.201 103 K HA 0.474 4.797 4.320 0.005 0.000 0.278 103 K C -0.844 175.853 176.600 0.162 0.000 1.027 103 K CA -0.777 55.579 56.287 0.115 0.000 0.909 103 K CB 0.598 33.145 32.500 0.078 0.000 1.062 103 K HN 0.333 nan 8.250 nan 0.000 0.465 104 L N 4.015 125.382 121.223 0.240 0.000 2.257 104 L HA 0.348 4.691 4.340 0.005 0.000 0.290 104 L C 0.090 177.064 176.870 0.172 0.000 1.044 104 L CA 0.623 55.582 54.840 0.199 0.000 0.810 104 L CB 0.708 42.914 42.059 0.245 0.000 1.193 104 L HN 0.910 nan 8.230 nan 0.000 0.425 105 E N 4.623 124.911 120.200 0.146 0.000 3.232 105 E HA 0.697 5.050 4.350 0.005 0.000 0.248 105 E C -0.859 175.826 176.600 0.142 0.000 1.048 105 E CA -0.429 56.075 56.400 0.173 0.000 1.204 105 E CB 0.472 30.297 29.700 0.207 0.000 1.535 105 E HN 0.658 nan 8.360 nan 0.000 0.567 106 K N -0.400 120.019 120.400 0.031 0.000 2.469 106 K HA 0.655 4.978 4.320 0.005 0.000 0.254 106 K C -0.527 175.932 176.600 -0.234 0.000 0.939 106 K CA -0.604 55.676 56.287 -0.013 0.000 0.812 106 K CB 2.459 34.989 32.500 0.049 0.000 1.301 106 K HN 0.746 nan 8.250 nan 0.000 0.433 107 R N -0.377 119.799 120.500 -0.541 0.000 2.829 107 R HA 0.714 5.057 4.340 0.005 0.000 0.267 107 R C -1.357 174.694 176.300 -0.414 0.000 1.051 107 R CA -1.149 54.652 56.100 -0.499 0.000 0.927 107 R CB 0.627 30.578 30.300 -0.582 0.000 1.292 107 R HN 0.524 nan 8.270 nan 0.000 0.445 108 A N 0.847 123.538 122.820 -0.215 0.000 2.371 108 A HA 0.269 4.592 4.320 0.005 0.000 0.257 108 A C -0.551 177.080 177.584 0.079 0.000 1.089 108 A CA -0.401 51.615 52.037 -0.036 0.000 0.794 108 A CB -0.016 18.979 19.000 -0.009 0.000 1.029 108 A HN 0.630 nan 8.150 nan 0.000 0.488 109 D N 0.472 121.000 120.400 0.214 0.000 2.449 109 D HA 0.408 5.051 4.640 0.005 0.000 0.236 109 D C 0.098 176.528 176.300 0.216 0.000 1.149 109 D CA 1.390 55.574 54.000 0.306 0.000 0.878 109 D CB 0.977 41.918 40.800 0.235 0.000 1.198 109 D HN 0.728 nan 8.370 nan 0.000 0.446 110 A N 0.886 123.857 122.820 0.253 0.000 2.459 110 A HA 0.631 4.954 4.320 0.005 0.000 0.296 110 A C -0.437 177.274 177.584 0.211 0.000 1.039 110 A CA -0.688 51.465 52.037 0.194 0.000 0.698 110 A CB 1.499 20.607 19.000 0.179 0.000 1.261 110 A HN 0.547 nan 8.150 nan 0.000 0.405 111 A N 3.748 126.658 122.820 0.149 0.000 2.407 111 A HA 0.714 5.037 4.320 0.005 0.000 0.248 111 A C -2.101 175.575 177.584 0.153 0.000 1.082 111 A CA -1.114 50.996 52.037 0.123 0.000 0.785 111 A CB -0.304 18.741 19.000 0.075 0.000 1.020 111 A HN 0.623 nan 8.150 nan 0.000 0.489 112 P HA 0.235 nan 4.420 nan 0.000 0.276 112 P C -0.551 176.811 177.300 0.103 0.000 1.244 112 P CA -0.124 63.082 63.100 0.176 0.000 0.801 112 P CB 0.781 32.523 31.700 0.070 0.000 1.006 113 T N 1.311 115.939 114.554 0.123 0.000 2.728 113 T HA 0.289 4.642 4.350 0.005 0.000 0.296 113 T C 0.123 174.879 174.700 0.094 0.000 0.940 113 T CA -0.227 61.927 62.100 0.089 0.000 1.013 113 T CB 0.105 69.027 68.868 0.091 0.000 0.912 113 T HN 0.084 nan 8.240 nan 0.000 0.484 114 V N 3.690 123.635 119.914 0.050 0.000 2.472 114 V HA 0.578 4.701 4.120 0.005 0.000 0.290 114 V C 0.094 176.203 176.094 0.025 0.000 1.037 114 V CA -0.637 61.682 62.300 0.032 0.000 0.908 114 V CB 1.822 33.621 31.823 -0.040 0.000 0.985 114 V HN 0.904 nan 8.190 nan 0.000 0.454 115 S N 4.932 120.666 115.700 0.058 0.000 2.614 115 S HA 0.633 5.106 4.470 0.005 0.000 0.288 115 S C -0.653 173.808 174.600 -0.231 0.000 1.137 115 S CA -0.357 57.800 58.200 -0.071 0.000 0.992 115 S CB 1.675 64.962 63.200 0.145 0.000 1.026 115 S HN 0.684 nan 8.310 nan 0.000 0.486 116 I N 3.173 123.485 120.570 -0.431 0.000 2.493 116 I HA 0.677 4.850 4.170 0.005 0.000 0.298 116 I C -1.841 173.894 176.117 -0.637 0.000 0.998 116 I CA -1.054 60.083 61.300 -0.271 0.000 1.137 116 I CB 0.852 38.875 38.000 0.038 0.000 1.310 116 I HN 0.541 nan 8.210 nan 0.000 0.445 117 F N 6.616 126.557 119.950 -0.015 0.000 2.539 117 F HA 0.556 5.086 4.527 0.005 0.000 0.318 117 F C -2.397 173.240 175.800 -0.273 0.000 1.135 117 F CA -2.224 55.678 58.000 -0.162 0.000 0.915 117 F CB 1.376 40.288 39.000 -0.147 0.000 1.176 117 F HN 0.252 nan 8.300 nan 0.000 0.440 118 P HA 0.288 nan 4.420 nan 0.000 0.276 118 P C -2.600 174.516 177.300 -0.308 0.000 1.252 118 P CA -1.375 61.353 63.100 -0.619 0.000 0.802 118 P CB 0.243 31.376 31.700 -0.945 0.000 1.035 119 P HA 0.016 nan 4.420 nan 0.000 0.266 119 P C -0.173 176.992 177.300 -0.225 0.000 1.195 119 P CA 0.285 63.167 63.100 -0.363 0.000 0.768 119 P CB 0.117 31.438 31.700 -0.632 0.000 0.838 120 S N 0.716 116.322 115.700 -0.157 0.000 2.592 120 S HA 0.099 4.573 4.470 0.005 0.000 0.271 120 S C 1.459 176.008 174.600 -0.084 0.000 1.326 120 S CA 0.107 58.248 58.200 -0.099 0.000 1.024 120 S CB 0.560 63.712 63.200 -0.079 0.000 0.921 120 S HN 0.488 nan 8.310 nan 0.000 0.527 121 S N 1.328 116.998 115.700 -0.050 0.000 2.400 121 S HA -0.213 4.260 4.470 0.005 0.000 0.232 121 S C 1.382 175.963 174.600 -0.032 0.000 1.025 121 S CA 1.281 59.463 58.200 -0.029 0.000 0.993 121 S CB -0.815 62.378 63.200 -0.012 0.000 0.808 121 S HN 0.843 nan 8.310 nan 0.000 0.478 122 E N 1.155 121.333 120.200 -0.037 0.000 2.051 122 E HA -0.222 4.132 4.350 0.005 0.000 0.192 122 E C 2.372 178.947 176.600 -0.043 0.000 0.991 122 E CA 1.371 57.750 56.400 -0.035 0.000 0.799 122 E CB -0.236 29.444 29.700 -0.034 0.000 0.748 122 E HN 0.758 nan 8.360 nan 0.000 0.449 123 Q N 0.783 120.545 119.800 -0.062 0.000 2.079 123 Q HA -0.163 4.180 4.340 0.005 0.000 0.200 123 Q C 2.255 178.215 176.000 -0.066 0.000 0.974 123 Q CA 0.925 56.685 55.803 -0.072 0.000 0.840 123 Q CB -0.007 28.669 28.738 -0.103 0.000 0.898 123 Q HN 0.283 nan 8.270 nan 0.000 0.430 124 L N 0.127 121.309 121.223 -0.070 0.000 2.042 124 L HA -0.208 4.135 4.340 0.005 0.000 0.210 124 L C 2.414 179.274 176.870 -0.017 0.000 1.076 124 L CA 1.668 56.483 54.840 -0.042 0.000 0.749 124 L CB -0.696 41.352 42.059 -0.018 0.000 0.893 124 L HN 0.281 nan 8.230 nan 0.000 0.432 125 T N -0.949 113.595 114.554 -0.016 0.000 2.929 125 T HA -0.135 4.219 4.350 0.005 0.000 0.271 125 T C 1.926 176.619 174.700 -0.011 0.000 1.085 125 T CA 1.474 63.569 62.100 -0.009 0.000 1.125 125 T CB -0.198 68.664 68.868 -0.009 0.000 0.874 125 T HN 0.539 nan 8.240 nan 0.000 0.494 126 S N 0.069 115.757 115.700 -0.019 0.000 2.593 126 S HA 0.369 4.843 4.470 0.005 0.000 0.217 126 S C 1.818 176.409 174.600 -0.016 0.000 0.966 126 S CA 0.540 58.730 58.200 -0.018 0.000 0.914 126 S CB -0.083 63.102 63.200 -0.025 0.000 0.776 126 S HN 0.665 nan 8.310 nan 0.000 0.523 127 G N -0.174 108.618 108.800 -0.013 0.000 2.176 127 G HA2 -0.054 3.909 3.960 0.005 0.000 0.232 127 G HA3 -0.054 3.909 3.960 0.005 0.000 0.232 127 G C 0.330 175.222 174.900 -0.014 0.000 0.986 127 G CA -0.225 44.871 45.100 -0.006 0.000 0.643 127 G HN 1.107 nan 8.290 nan 0.000 0.522 128 G N -0.924 107.856 108.800 -0.034 0.000 2.552 128 G HA2 0.894 4.857 3.960 0.005 0.000 0.324 128 G HA3 0.894 4.857 3.960 0.005 0.000 0.324 128 G C -0.361 174.482 174.900 -0.096 0.000 1.217 128 G CA -0.123 44.946 45.100 -0.052 0.000 0.989 128 G HN 1.707 nan 8.290 nan 0.000 0.490 129 A N 0.219 122.961 122.820 -0.131 0.000 2.604 129 A HA 0.666 4.989 4.320 0.005 0.000 0.285 129 A C -0.446 176.981 177.584 -0.262 0.000 1.095 129 A CA -0.401 51.480 52.037 -0.259 0.000 0.842 129 A CB 0.981 19.798 19.000 -0.304 0.000 1.385 129 A HN 0.727 nan 8.150 nan 0.000 0.404 130 S N 0.758 116.301 115.700 -0.262 0.000 2.472 130 S HA 0.673 5.146 4.470 0.005 0.000 0.303 130 S C -0.167 174.279 174.600 -0.256 0.000 1.099 130 S CA -0.513 57.550 58.200 -0.229 0.000 1.077 130 S CB 1.600 64.705 63.200 -0.158 0.000 1.031 130 S HN 0.713 nan 8.310 nan 0.000 0.487 131 V N 3.523 123.277 119.914 -0.266 0.000 2.459 131 V HA 0.553 4.676 4.120 0.005 0.000 0.295 131 V C -0.316 175.753 176.094 -0.041 0.000 1.029 131 V CA -0.661 61.545 62.300 -0.157 0.000 0.874 131 V CB 1.537 33.242 31.823 -0.197 0.000 0.985 131 V HN 0.651 nan 8.190 nan 0.000 0.438 132 V N 3.093 123.091 119.914 0.140 0.000 2.628 132 V HA 0.542 4.665 4.120 0.005 0.000 0.306 132 V C -0.373 175.870 176.094 0.248 0.000 1.045 132 V CA -0.388 61.990 62.300 0.131 0.000 0.905 132 V CB 1.988 33.711 31.823 -0.167 0.000 0.997 132 V HN 0.995 nan 8.190 nan 0.000 0.436 133 c N 4.517 123.191 118.600 0.124 0.000 2.481 133 c HA 0.679 5.252 4.570 0.005 0.000 0.324 133 c C -0.769 173.253 174.090 -0.113 0.000 1.170 133 c CA -0.795 55.520 56.329 -0.023 0.000 1.361 133 c CB 0.880 43.274 42.510 -0.193 0.000 1.977 133 c HN 0.681 nan 8.230 nan 0.000 0.459 134 F N 3.885 123.944 119.950 0.183 0.000 2.421 134 F HA 0.660 5.190 4.527 0.005 0.000 0.337 134 F C -0.038 175.793 175.800 0.051 0.000 1.105 134 F CA -1.069 57.002 58.000 0.119 0.000 1.049 134 F CB 1.082 40.188 39.000 0.175 0.000 1.139 134 F HN 0.168 nan 8.300 nan 0.000 0.479 135 L N 4.792 126.151 121.223 0.226 0.000 2.337 135 L HA 0.399 4.742 4.340 0.005 0.000 0.269 135 L C -0.632 176.432 176.870 0.323 0.000 1.018 135 L CA -0.484 54.435 54.840 0.132 0.000 0.876 135 L CB 0.317 42.305 42.059 -0.120 0.000 1.236 135 L HN 0.417 nan 8.230 nan 0.000 0.436 136 N N 3.191 122.055 118.700 0.273 0.000 2.443 136 N HA 0.382 5.125 4.740 0.005 0.000 0.295 136 N C -0.329 175.309 175.510 0.213 0.000 1.076 136 N CA -0.534 52.645 53.050 0.215 0.000 0.919 136 N CB 1.294 39.843 38.487 0.104 0.000 1.176 136 N HN 0.335 nan 8.380 nan 0.000 0.487 137 N N 0.715 119.469 118.700 0.089 0.000 2.681 137 N HA -0.203 4.540 4.740 0.005 0.000 0.259 137 N C -0.971 174.617 175.510 0.131 0.000 1.066 137 N CA 0.760 53.827 53.050 0.029 0.000 0.717 137 N CB -1.486 37.024 38.487 0.037 0.000 0.885 137 N HN 0.498 nan 8.380 nan 0.000 0.547 138 F N -1.375 118.657 119.950 0.136 0.000 2.639 138 F HA 0.865 5.395 4.527 0.005 0.000 0.339 138 F C -0.445 175.526 175.800 0.285 0.000 1.071 138 F CA -1.340 56.754 58.000 0.157 0.000 0.994 138 F CB 1.281 40.337 39.000 0.094 0.000 1.341 138 F HN 0.020 nan 8.300 nan 0.000 0.498 139 Y N 1.199 121.717 120.300 0.363 0.000 2.521 139 Y HA 0.465 5.019 4.550 0.007 0.000 0.328 139 Y C -2.940 173.059 175.900 0.165 0.000 1.151 139 Y CA -2.034 56.222 58.100 0.260 0.000 1.054 139 Y CB 2.247 40.796 38.460 0.148 0.000 1.338 139 Y HN 0.543 nan 8.280 nan 0.000 0.453 140 P HA 0.127 nan 4.420 nan 0.000 0.286 140 P C -0.079 176.998 177.300 -0.372 0.000 1.293 140 P CA -0.118 62.344 63.100 -1.064 0.000 0.770 140 P CB 1.307 32.560 31.700 -0.745 0.000 1.206 141 K N 0.239 120.336 120.400 -0.505 0.000 2.097 141 K HA -0.058 4.265 4.320 0.005 0.000 0.206 141 K C 0.680 177.296 176.600 0.027 0.000 1.049 141 K CA 1.059 57.052 56.287 -0.491 0.000 0.933 141 K CB -0.480 31.387 32.500 -1.054 0.000 0.717 141 K HN 0.523 nan 8.250 nan 0.000 0.442 142 S N 1.237 116.866 115.700 -0.117 0.000 2.429 142 S HA 0.256 4.729 4.470 0.005 0.000 0.292 142 S C -0.133 174.504 174.600 0.061 0.000 1.183 142 S CA -0.594 57.608 58.200 0.004 0.000 1.088 142 S CB 0.127 63.343 63.200 0.027 0.000 1.018 142 S HN 0.327 nan 8.310 nan 0.000 0.511 143 I N 2.250 122.937 120.570 0.195 0.000 2.894 143 I HA 0.481 4.654 4.170 0.005 0.000 0.302 143 I C -1.624 174.563 176.117 0.117 0.000 1.188 143 I CA -0.898 60.428 61.300 0.044 0.000 1.014 143 I CB 2.060 39.830 38.000 -0.383 0.000 1.242 143 I HN 0.536 nan 8.210 nan 0.000 0.430 144 N N 3.616 122.338 118.700 0.037 0.000 2.342 144 N HA 0.329 5.072 4.740 0.005 0.000 0.293 144 N C -1.414 174.060 175.510 -0.061 0.000 1.026 144 N CA -0.352 52.719 53.050 0.034 0.000 0.857 144 N CB 2.135 40.647 38.487 0.041 0.000 1.256 144 N HN 0.457 nan 8.380 nan 0.000 0.484 145 S N 1.196 116.859 115.700 -0.062 0.000 2.475 145 S HA 0.448 4.921 4.470 0.005 0.000 0.298 145 S C -0.629 173.900 174.600 -0.118 0.000 1.119 145 S CA -0.690 57.415 58.200 -0.160 0.000 1.085 145 S CB 0.885 63.965 63.200 -0.201 0.000 1.028 145 S HN 0.512 nan 8.310 nan 0.000 0.489 146 K N 3.755 124.036 120.400 -0.199 0.000 2.443 146 K HA 0.414 4.738 4.320 0.005 0.000 0.252 146 K C -1.922 174.570 176.600 -0.180 0.000 0.933 146 K CA -0.636 55.589 56.287 -0.104 0.000 0.792 146 K CB 1.018 33.482 32.500 -0.061 0.000 1.185 146 K HN 0.651 nan 8.250 nan 0.000 0.425 147 W N 3.424 124.719 121.300 -0.009 0.000 2.469 147 W HA 0.431 5.093 4.660 0.003 0.000 0.320 147 W C -0.280 176.219 176.519 -0.033 0.000 1.086 147 W CA -0.582 56.760 57.345 -0.006 0.000 1.211 147 W CB 1.621 31.093 29.460 0.019 0.000 1.298 147 W HN 0.259 nan 8.180 nan 0.000 0.525 148 K N 3.939 124.470 120.400 0.218 0.000 2.397 148 K HA 0.567 4.890 4.320 0.005 0.000 0.253 148 K C -1.047 175.531 176.600 -0.036 0.000 0.932 148 K CA -0.769 55.550 56.287 0.052 0.000 0.795 148 K CB 2.037 34.528 32.500 -0.015 0.000 1.159 148 K HN 0.357 nan 8.250 nan 0.000 0.424 149 I N 2.793 123.265 120.570 -0.163 0.000 2.389 149 I HA 0.120 4.293 4.170 0.005 0.000 0.288 149 I C -0.511 175.380 176.117 -0.377 0.000 0.999 149 I CA -0.472 60.578 61.300 -0.417 0.000 1.129 149 I CB 1.582 39.297 38.000 -0.474 0.000 1.288 149 I HN 0.665 nan 8.210 nan 0.000 0.444 150 D N 5.628 125.798 120.400 -0.384 0.000 2.686 150 D HA -0.193 4.450 4.640 0.005 0.000 0.235 150 D C 1.177 177.385 176.300 -0.153 0.000 1.160 150 D CA 1.629 55.494 54.000 -0.225 0.000 0.645 150 D CB -0.800 39.912 40.800 -0.146 0.000 1.039 150 D HN 1.141 nan 8.370 nan 0.000 0.423 151 G N -1.272 107.444 108.800 -0.141 0.000 2.189 151 G HA2 -0.323 3.640 3.960 0.005 0.000 0.267 151 G HA3 -0.323 3.640 3.960 0.005 0.000 0.267 151 G C 0.358 175.211 174.900 -0.078 0.000 0.975 151 G CA 0.681 45.725 45.100 -0.093 0.000 0.644 151 G HN 0.619 nan 8.290 nan 0.000 0.537 152 S N -0.043 115.600 115.700 -0.095 0.000 2.482 152 S HA 0.518 4.991 4.470 0.005 0.000 0.303 152 S C -0.074 174.493 174.600 -0.054 0.000 1.091 152 S CA -0.589 57.569 58.200 -0.070 0.000 1.057 152 S CB 2.233 65.387 63.200 -0.076 0.000 1.031 152 S HN 0.489 nan 8.310 nan 0.000 0.485 153 E N 1.498 121.685 120.200 -0.022 0.000 2.452 153 E HA 0.067 4.420 4.350 0.005 0.000 0.261 153 E C -0.175 176.435 176.600 0.017 0.000 0.987 153 E CA -0.070 56.339 56.400 0.014 0.000 0.926 153 E CB 0.466 30.178 29.700 0.020 0.000 0.934 153 E HN 0.323 nan 8.360 nan 0.000 0.452 154 R N 3.105 123.642 120.500 0.062 0.000 2.393 154 R HA 0.144 4.487 4.340 0.005 0.000 0.315 154 R C -0.035 176.315 176.300 0.083 0.000 0.952 154 R CA -0.023 56.103 56.100 0.043 0.000 0.842 154 R CB 0.959 31.271 30.300 0.021 0.000 1.163 154 R HN 0.644 nan 8.270 nan 0.000 0.450 155 Q N 1.897 121.728 119.800 0.053 0.000 2.390 155 Q HA 0.107 4.450 4.340 0.005 0.000 0.216 155 Q C -0.177 175.853 176.000 0.050 0.000 0.916 155 Q CA 0.408 56.252 55.803 0.068 0.000 0.911 155 Q CB 0.197 28.966 28.738 0.053 0.000 1.035 155 Q HN 0.719 nan 8.270 nan 0.000 0.541 156 N N -0.452 118.262 118.700 0.023 0.000 2.503 156 N HA 0.309 5.052 4.740 0.005 0.000 0.267 156 N C 0.651 176.154 175.510 -0.012 0.000 1.214 156 N CA 0.629 53.686 53.050 0.012 0.000 0.959 156 N CB 0.852 39.344 38.487 0.008 0.000 1.142 156 N HN 0.174 nan 8.380 nan 0.000 0.455 157 G N -1.121 107.672 108.800 -0.011 0.000 2.136 157 G HA2 -0.225 3.738 3.960 0.005 0.000 0.242 157 G HA3 -0.225 3.738 3.960 0.005 0.000 0.242 157 G C -0.500 174.365 174.900 -0.059 0.000 0.989 157 G CA 0.297 45.375 45.100 -0.037 0.000 0.682 157 G HN 0.626 nan 8.290 nan 0.000 0.522 158 V N 1.476 121.381 119.914 -0.014 0.000 2.394 158 V HA 0.637 4.760 4.120 0.005 0.000 0.282 158 V C 0.588 176.727 176.094 0.076 0.000 1.031 158 V CA -0.579 61.733 62.300 0.021 0.000 0.881 158 V CB 1.643 33.539 31.823 0.123 0.000 0.982 158 V HN 0.297 nan 8.190 nan 0.000 0.451 159 L N 5.467 126.739 121.223 0.081 0.000 2.305 159 L HA 0.558 4.901 4.340 0.005 0.000 0.284 159 L C -0.242 176.712 176.870 0.141 0.000 1.013 159 L CA -0.284 54.617 54.840 0.102 0.000 0.819 159 L CB 1.357 43.457 42.059 0.068 0.000 1.227 159 L HN 0.652 nan 8.230 nan 0.000 0.417 160 N N 1.623 120.430 118.700 0.179 0.000 2.342 160 N HA 0.498 5.241 4.740 0.005 0.000 0.293 160 N C -1.114 174.558 175.510 0.270 0.000 1.026 160 N CA -0.407 52.755 53.050 0.187 0.000 0.857 160 N CB 2.267 40.903 38.487 0.248 0.000 1.256 160 N HN 0.394 nan 8.380 nan 0.000 0.484 161 S N 1.898 117.714 115.700 0.195 0.000 2.614 161 S HA 0.392 4.866 4.470 0.005 0.000 0.288 161 S C -1.481 173.286 174.600 0.279 0.000 1.137 161 S CA -0.675 57.702 58.200 0.296 0.000 0.992 161 S CB 0.760 64.078 63.200 0.195 0.000 1.026 161 S HN 0.491 nan 8.310 nan 0.000 0.486 162 W N 3.341 124.720 121.300 0.132 0.000 2.512 162 W HA 0.351 5.014 4.660 0.005 0.000 0.335 162 W C 0.782 177.382 176.519 0.134 0.000 1.088 162 W CA -0.749 56.690 57.345 0.155 0.000 1.236 162 W CB 1.923 31.461 29.460 0.129 0.000 1.307 162 W HN 0.762 nan 8.180 nan 0.000 0.567 163 T N -1.028 113.731 114.554 0.342 0.000 2.847 163 T HA 0.186 4.539 4.350 0.005 0.000 0.279 163 T C 0.037 174.904 174.700 0.278 0.000 0.984 163 T CA -0.775 61.458 62.100 0.222 0.000 0.988 163 T CB 1.376 70.310 68.868 0.110 0.000 1.040 163 T HN 0.195 nan 8.240 nan 0.000 0.528 164 D N 0.617 121.120 120.400 0.172 0.000 2.358 164 D HA 0.112 4.755 4.640 0.005 0.000 0.244 164 D C 0.353 176.689 176.300 0.061 0.000 1.163 164 D CA -0.219 53.880 54.000 0.165 0.000 0.945 164 D CB 0.539 41.393 40.800 0.089 0.000 1.152 164 D HN 0.680 nan 8.370 nan 0.000 0.451 165 Q N 0.720 120.498 119.800 -0.036 0.000 2.315 165 Q HA -0.048 4.295 4.340 0.005 0.000 0.289 165 Q C -0.678 175.166 176.000 -0.260 0.000 1.044 165 Q CA 0.052 55.562 55.803 -0.487 0.000 0.920 165 Q CB 0.516 28.997 28.738 -0.428 0.000 1.214 165 Q HN 0.296 nan 8.270 nan 0.000 0.392 166 D N 1.349 121.569 120.400 -0.300 0.000 2.390 166 D HA 0.024 4.667 4.640 0.005 0.000 0.249 166 D C 0.295 176.524 176.300 -0.119 0.000 1.144 166 D CA 0.195 54.096 54.000 -0.165 0.000 0.880 166 D CB 0.892 41.598 40.800 -0.156 0.000 1.182 166 D HN 0.524 nan 8.370 nan 0.000 0.451 167 S N 2.459 118.117 115.700 -0.069 0.000 2.447 167 S HA -0.100 4.373 4.470 0.005 0.000 0.233 167 S C 1.355 175.932 174.600 -0.038 0.000 1.006 167 S CA 0.876 59.053 58.200 -0.038 0.000 0.957 167 S CB 0.057 63.248 63.200 -0.016 0.000 0.773 167 S HN 0.487 nan 8.310 nan 0.000 0.507 168 K N 0.821 121.191 120.400 -0.050 0.000 2.172 168 K HA 0.031 4.354 4.320 0.005 0.000 0.203 168 K C 1.030 177.595 176.600 -0.057 0.000 1.040 168 K CA 1.182 57.443 56.287 -0.044 0.000 0.974 168 K CB -0.013 32.465 32.500 -0.037 0.000 0.857 168 K HN 0.298 nan 8.250 nan 0.000 0.464 169 D N -0.629 119.727 120.400 -0.074 0.000 2.395 169 D HA 0.072 4.715 4.640 0.005 0.000 0.213 169 D C -0.207 176.022 176.300 -0.119 0.000 1.110 169 D CA -0.073 53.877 54.000 -0.083 0.000 0.835 169 D CB 0.560 41.321 40.800 -0.065 0.000 0.965 169 D HN -0.087 nan 8.370 nan 0.000 0.505 170 S N -0.892 114.723 115.700 -0.142 0.000 3.445 170 S HA -0.208 4.265 4.470 0.005 0.000 0.319 170 S C 0.692 175.157 174.600 -0.225 0.000 1.209 170 S CA 1.172 59.259 58.200 -0.188 0.000 0.934 170 S CB -2.672 60.422 63.200 -0.177 0.000 0.999 170 S HN 0.840 nan 8.310 nan 0.000 0.582 171 T N -1.535 112.886 114.554 -0.223 0.000 2.884 171 T HA 0.750 5.103 4.350 0.005 0.000 0.277 171 T C -0.237 174.166 174.700 -0.494 0.000 0.976 171 T CA -0.583 61.400 62.100 -0.196 0.000 0.956 171 T CB 0.931 69.733 68.868 -0.110 0.000 1.113 171 T HN 0.186 nan 8.240 nan 0.000 0.554 172 Y N -1.131 118.930 120.300 -0.399 0.000 2.602 172 Y HA 0.671 5.226 4.550 0.007 0.000 0.342 172 Y C 0.320 175.749 175.900 -0.785 0.000 1.029 172 Y CA -0.906 56.888 58.100 -0.510 0.000 1.080 172 Y CB 2.696 40.842 38.460 -0.524 0.000 1.284 172 Y HN 0.772 nan 8.280 nan 0.000 0.485 173 S N 2.354 117.941 115.700 -0.190 0.000 2.569 173 S HA 0.692 5.165 4.470 0.005 0.000 0.280 173 S C -1.471 173.188 174.600 0.097 0.000 1.111 173 S CA -0.820 57.383 58.200 0.005 0.000 0.887 173 S CB 1.960 65.165 63.200 0.009 0.000 1.095 173 S HN 0.589 nan 8.310 nan 0.000 0.476 174 M N 2.177 121.860 119.600 0.138 0.000 2.484 174 M HA 0.538 5.022 4.480 0.005 0.000 0.289 174 M C -1.614 174.696 176.300 0.016 0.000 1.206 174 M CA -0.398 54.807 55.300 -0.159 0.000 0.892 174 M CB 2.181 34.291 32.600 -0.818 0.000 1.712 174 M HN 0.670 nan 8.290 nan 0.000 0.462 175 S N 1.877 117.607 115.700 0.050 0.000 2.473 175 S HA 0.626 5.099 4.470 0.005 0.000 0.307 175 S C -1.196 173.453 174.600 0.080 0.000 1.094 175 S CA -0.328 57.993 58.200 0.202 0.000 1.070 175 S CB 1.351 64.747 63.200 0.328 0.000 1.019 175 S HN 0.690 nan 8.310 nan 0.000 0.480 176 S N 3.345 119.104 115.700 0.098 0.000 2.552 176 S HA 0.645 5.118 4.470 0.005 0.000 0.314 176 S C -0.933 173.855 174.600 0.314 0.000 1.099 176 S CA -0.412 57.912 58.200 0.206 0.000 1.070 176 S CB 0.946 64.284 63.200 0.230 0.000 0.998 176 S HN 0.750 nan 8.310 nan 0.000 0.474 177 T N 5.383 120.056 114.554 0.199 0.000 2.786 177 T HA 0.411 4.765 4.350 0.005 0.000 0.283 177 T C -0.842 173.786 174.700 -0.120 0.000 0.992 177 T CA -0.406 61.725 62.100 0.052 0.000 0.954 177 T CB 0.968 69.837 68.868 0.002 0.000 0.934 177 T HN 0.523 nan 8.240 nan 0.000 0.440 178 L N 5.073 126.027 121.223 -0.449 0.000 2.257 178 L HA 0.553 4.896 4.340 0.005 0.000 0.290 178 L C 0.358 177.004 176.870 -0.372 0.000 1.044 178 L CA -0.089 54.351 54.840 -0.667 0.000 0.810 178 L CB 0.691 41.891 42.059 -1.432 0.000 1.193 178 L HN 0.730 nan 8.230 nan 0.000 0.425 179 T N 4.388 118.806 114.554 -0.226 0.000 2.758 179 T HA 0.707 5.060 4.350 0.005 0.000 0.285 179 T C -0.156 174.480 174.700 -0.107 0.000 0.981 179 T CA -0.640 61.371 62.100 -0.147 0.000 0.965 179 T CB 0.498 69.311 68.868 -0.092 0.000 0.927 179 T HN 0.504 nan 8.240 nan 0.000 0.448 180 L N 2.330 123.501 121.223 -0.088 0.000 2.257 180 L HA 0.737 5.080 4.340 0.005 0.000 0.257 180 L C 0.808 177.674 176.870 -0.006 0.000 1.033 180 L CA -1.434 53.395 54.840 -0.017 0.000 0.835 180 L CB 2.178 44.268 42.059 0.050 0.000 1.398 180 L HN 0.815 nan 8.230 nan 0.000 0.429 181 T N -3.566 111.009 114.554 0.036 0.000 2.902 181 T HA 0.219 4.572 4.350 0.005 0.000 0.280 181 T C 0.704 175.446 174.700 0.069 0.000 0.992 181 T CA -0.689 61.431 62.100 0.033 0.000 1.015 181 T CB 1.827 70.718 68.868 0.037 0.000 1.044 181 T HN 0.686 nan 8.240 nan 0.000 0.520 182 K N 0.657 121.090 120.400 0.054 0.000 2.063 182 K HA -0.174 4.149 4.320 0.005 0.000 0.208 182 K C 1.845 178.529 176.600 0.140 0.000 1.048 182 K CA 1.531 57.876 56.287 0.096 0.000 0.928 182 K CB -0.217 32.317 32.500 0.057 0.000 0.713 182 K HN 0.550 nan 8.250 nan 0.000 0.442 183 N N 1.089 119.842 118.700 0.088 0.000 2.120 183 N HA -0.203 4.540 4.740 0.005 0.000 0.188 183 N C 1.702 177.262 175.510 0.084 0.000 1.024 183 N CA 1.298 54.389 53.050 0.068 0.000 0.852 183 N CB -0.243 38.268 38.487 0.040 0.000 1.003 183 N HN 0.411 nan 8.380 nan 0.000 0.424 184 E N 0.178 120.448 120.200 0.117 0.000 2.038 184 E HA -0.245 4.109 4.350 0.005 0.000 0.195 184 E C 1.948 178.707 176.600 0.265 0.000 1.000 184 E CA 1.025 57.524 56.400 0.166 0.000 0.803 184 E CB -0.228 29.569 29.700 0.161 0.000 0.750 184 E HN 0.365 nan 8.360 nan 0.000 0.448 185 Y N 1.637 122.022 120.300 0.142 0.000 2.165 185 Y HA -0.204 4.349 4.550 0.005 0.000 0.286 185 Y C 1.880 177.898 175.900 0.197 0.000 1.155 185 Y CA 1.933 60.144 58.100 0.185 0.000 1.164 185 Y CB -0.015 38.463 38.460 0.030 0.000 0.978 185 Y HN 0.073 nan 8.280 nan 0.000 0.513 186 E N 0.085 120.307 120.200 0.037 0.000 2.478 186 E HA -0.132 4.222 4.350 0.005 0.000 0.198 186 E C 1.939 178.470 176.600 -0.115 0.000 1.046 186 E CA 0.599 56.950 56.400 -0.082 0.000 0.870 186 E CB -0.200 29.509 29.700 0.015 0.000 0.818 186 E HN 0.463 nan 8.360 nan 0.000 0.527 187 R N -0.137 120.279 120.500 -0.140 0.000 2.297 187 R HA 0.033 4.376 4.340 0.005 0.000 0.197 187 R C 0.317 176.242 176.300 -0.625 0.000 0.943 187 R CA 0.443 56.336 56.100 -0.345 0.000 1.038 187 R CB 0.317 30.381 30.300 -0.393 0.000 0.957 187 R HN 0.119 nan 8.270 nan 0.000 0.484 188 H N -2.545 116.491 119.070 -0.057 0.000 2.894 188 H HA 0.180 4.740 4.556 0.006 0.000 0.368 188 H C -0.302 174.953 175.328 -0.122 0.000 1.181 188 H CA -0.711 55.266 56.048 -0.119 0.000 1.146 188 H CB 1.957 31.603 29.762 -0.193 0.000 1.839 188 H HN -0.125 nan 8.280 nan 0.000 0.557 189 N N -0.369 118.299 118.700 -0.053 0.000 2.564 189 N HA -0.057 4.686 4.740 0.005 0.000 0.202 189 N C -0.003 175.437 175.510 -0.117 0.000 1.052 189 N CA 0.215 53.244 53.050 -0.036 0.000 0.872 189 N CB 0.746 39.214 38.487 -0.032 0.000 1.303 189 N HN 0.323 nan 8.380 nan 0.000 0.440 190 S N -0.154 115.366 115.700 -0.299 0.000 2.489 190 S HA 0.341 4.814 4.470 0.005 0.000 0.277 190 S C -1.522 172.668 174.600 -0.683 0.000 1.230 190 S CA -0.366 57.622 58.200 -0.354 0.000 1.053 190 S CB -0.151 62.909 63.200 -0.233 0.000 0.955 190 S HN 0.225 nan 8.310 nan 0.000 0.488 191 Y N 2.532 122.549 120.300 -0.473 0.000 2.361 191 Y HA 0.460 5.013 4.550 0.005 0.000 0.337 191 Y C 0.447 176.211 175.900 -0.227 0.000 0.965 191 Y CA -0.642 57.228 58.100 -0.383 0.000 1.091 191 Y CB 2.382 40.444 38.460 -0.663 0.000 1.182 191 Y HN 0.504 nan 8.280 nan 0.000 0.450 192 T N 2.467 117.079 114.554 0.096 0.000 2.912 192 T HA 0.538 4.892 4.350 0.005 0.000 0.299 192 T C -1.211 173.453 174.700 -0.059 0.000 1.052 192 T CA -0.761 61.353 62.100 0.022 0.000 0.996 192 T CB 0.925 69.764 68.868 -0.048 0.000 1.070 192 T HN 0.750 nan 8.240 nan 0.000 0.465 193 c N 1.405 119.827 118.600 -0.297 0.000 2.431 193 c HA 0.833 5.406 4.570 0.005 0.000 0.321 193 c C -0.481 173.379 174.090 -0.384 0.000 1.202 193 c CA -0.835 55.099 56.329 -0.659 0.000 1.398 193 c CB 0.483 42.231 42.510 -1.270 0.000 2.047 193 c HN 1.004 nan 8.230 nan 0.000 0.465 194 E N 1.861 121.861 120.200 -0.332 0.000 2.171 194 E HA 0.663 5.016 4.350 0.005 0.000 0.271 194 E C -0.550 175.922 176.600 -0.214 0.000 0.916 194 E CA -0.364 55.910 56.400 -0.211 0.000 0.774 194 E CB 1.856 31.470 29.700 -0.143 0.000 1.128 194 E HN 1.031 nan 8.360 nan 0.000 0.403 195 A N 3.212 125.926 122.820 -0.177 0.000 2.258 195 A HA 0.547 4.870 4.320 0.005 0.000 0.316 195 A C -0.343 177.171 177.584 -0.116 0.000 1.279 195 A CA -0.454 51.475 52.037 -0.181 0.000 0.876 195 A CB 0.830 19.705 19.000 -0.209 0.000 1.170 195 A HN 0.585 nan 8.150 nan 0.000 0.520 196 T N -1.006 113.496 114.554 -0.086 0.000 2.906 196 T HA 0.689 5.042 4.350 0.005 0.000 0.295 196 T C -0.021 174.711 174.700 0.054 0.000 1.075 196 T CA -0.255 61.832 62.100 -0.022 0.000 1.005 196 T CB 1.839 70.692 68.868 -0.026 0.000 1.136 196 T HN 0.782 nan 8.240 nan 0.000 0.498 197 H N 0.225 119.268 119.070 -0.045 0.000 2.039 197 H HA 0.506 5.065 4.556 0.005 0.000 0.141 197 H C -0.479 174.844 175.328 -0.009 0.000 1.103 197 H CA 0.357 56.390 56.048 -0.025 0.000 1.115 197 H CB 0.674 30.427 29.762 -0.015 0.000 0.802 197 H HN 0.495 nan 8.280 nan 0.000 0.282 203 P HA 0.580 nan 4.420 nan 0.000 0.276 203 P C -0.973 176.308 177.300 -0.032 0.000 1.261 203 P CA -0.351 62.732 63.100 -0.028 0.000 0.800 203 P CB 0.562 32.236 31.700 -0.043 0.000 1.066 204 I N 0.873 121.414 120.570 -0.049 0.000 2.339 204 I HA 0.262 4.435 4.170 0.005 0.000 0.290 204 I C -0.004 176.069 176.117 -0.073 0.000 0.994 204 I CA -0.885 60.386 61.300 -0.047 0.000 1.191 204 I CB 1.238 39.213 38.000 -0.042 0.000 1.343 204 I HN 0.062 nan 8.210 nan 0.000 0.458 205 V N 6.979 126.856 119.914 -0.062 0.000 2.604 205 V HA 0.572 4.695 4.120 0.005 0.000 0.305 205 V C -0.056 176.000 176.094 -0.064 0.000 1.043 205 V CA -0.826 61.427 62.300 -0.077 0.000 0.888 205 V CB 2.424 34.208 31.823 -0.065 0.000 0.995 205 V HN 0.557 nan 8.190 nan 0.000 0.429 206 K N 2.630 122.984 120.400 -0.078 0.000 2.426 206 K HA 0.859 5.182 4.320 0.005 0.000 0.251 206 K C -0.630 175.962 176.600 -0.013 0.000 0.941 206 K CA -0.467 55.793 56.287 -0.044 0.000 0.808 206 K CB 2.393 34.858 32.500 -0.059 0.000 1.265 206 K HN 0.956 nan 8.250 nan 0.000 0.432 207 S N 0.383 116.108 115.700 0.042 0.000 2.615 207 S HA 0.845 5.318 4.470 0.005 0.000 0.269 207 S C -1.060 173.653 174.600 0.188 0.000 1.161 207 S CA -0.974 57.269 58.200 0.072 0.000 0.817 207 S CB 1.317 64.508 63.200 -0.016 0.000 1.131 207 S HN 0.547 nan 8.310 nan 0.000 0.467 208 F N -1.016 118.999 119.950 0.109 0.000 2.668 208 F HA 0.824 5.354 4.527 0.005 0.000 0.309 208 F C -1.788 174.109 175.800 0.162 0.000 1.117 208 F CA -1.051 57.015 58.000 0.109 0.000 0.951 208 F CB 0.836 39.898 39.000 0.102 0.000 1.323 208 F HN 0.525 nan 8.300 nan 0.000 0.451 209 N N 1.377 120.241 118.700 0.274 0.000 2.392 209 N HA 0.386 5.129 4.740 0.005 0.000 0.283 209 N C 0.559 176.294 175.510 0.374 0.000 1.003 209 N CA -0.927 52.228 53.050 0.176 0.000 0.892 209 N CB 2.163 40.712 38.487 0.104 0.000 1.193 209 N HN 0.789 nan 8.380 nan 0.000 0.487 210 R N 1.373 122.078 120.500 0.341 0.000 2.117 210 R HA -0.109 4.234 4.340 0.005 0.000 0.243 210 R C 0.451 176.864 176.300 0.188 0.000 1.143 210 R CA 1.298 57.593 56.100 0.324 0.000 0.968 210 R CB -0.010 30.320 30.300 0.049 0.000 0.863 210 R HN 0.724 nan 8.270 nan 0.000 0.444 211 S N 0.000 115.773 115.700 0.121 0.000 2.498 211 S HA 0.000 4.473 4.470 0.005 0.000 0.327 211 S CA 0.000 58.248 58.200 0.080 0.000 1.107 211 S CB 0.000 63.225 63.200 0.042 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517