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 3myo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TITANKRHYL EKVSHQGIIS ALAFDQRGAL KQMMAAHQEG EATVTQIETL DATA SEQUENCE KVLVSEELTP YASSILLDPE YGLLATKVRA NQTGLLLAYE KTGYDATTTS DATA SEQUENCE RLPDCLVEWS VKRLKAAGAD AIKFLLYYDV DGDEQINLQK QAYIERIGSE DATA SEQUENCE CTAEDIPFFL ELLSYDERIS DNNSAAYAKL KPHKVNGAMS VFSDKRFGVD DATA SEQUENCE VLKVEVPVNM AYVEGFTEGE VHYSQAEAIK AFQDQEAASH LPYIYLSAGV DATA SEQUENCE SAKLFQETLY FAAAAGAQFS GVLCGRATWA GSVPVYITKG EDEARKWLCT DATA SEQUENCE EGFQNIDELN RVLEETASPW TEKILEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.742 174.700 0.070 0.000 1.109 2 T CA 0.000 62.162 62.100 0.104 0.000 1.349 2 T CB 0.000 68.955 68.868 0.146 0.000 0.612 3 I N 2.690 123.294 120.570 0.057 0.000 2.474 3 I HA 0.491 4.663 4.170 0.004 0.000 0.294 3 I C 0.636 176.782 176.117 0.048 0.000 1.005 3 I CA -0.198 61.120 61.300 0.030 0.000 1.113 3 I CB 2.057 40.057 38.000 0.001 0.000 1.289 3 I HN 0.610 nan 8.210 nan 0.000 0.436 4 T N 5.209 119.781 114.554 0.030 0.000 2.882 4 T HA 0.382 4.734 4.350 0.004 0.000 0.287 4 T C 1.280 176.012 174.700 0.053 0.000 1.014 4 T CA 0.241 62.359 62.100 0.029 0.000 1.049 4 T CB 1.478 70.336 68.868 -0.017 0.000 1.001 4 T HN 0.726 nan 8.240 nan 0.000 0.525 5 A N 3.052 125.907 122.820 0.057 0.000 1.908 5 A HA -0.123 4.199 4.320 0.004 0.000 0.218 5 A C 2.156 179.777 177.584 0.062 0.000 1.181 5 A CA 2.143 54.216 52.037 0.060 0.000 0.627 5 A CB -0.888 18.139 19.000 0.045 0.000 0.818 5 A HN 0.824 nan 8.150 nan 0.000 0.445 6 N N -0.418 118.306 118.700 0.041 0.000 2.142 6 N HA -0.129 4.613 4.740 0.004 0.000 0.186 6 N C 1.653 177.253 175.510 0.150 0.000 1.023 6 N CA 1.861 54.932 53.050 0.034 0.000 0.852 6 N CB -0.243 38.260 38.487 0.026 0.000 0.998 6 N HN 0.518 nan 8.380 nan 0.000 0.424 7 K N 0.022 120.520 120.400 0.164 0.000 2.057 7 K HA -0.106 4.216 4.320 0.004 0.000 0.207 7 K C 2.159 178.840 176.600 0.135 0.000 1.049 7 K CA 0.909 57.310 56.287 0.189 0.000 0.931 7 K CB -0.116 32.440 32.500 0.092 0.000 0.714 7 K HN 0.166 nan 8.250 nan 0.000 0.440 8 R N 0.276 120.830 120.500 0.090 0.000 2.075 8 R HA -0.174 4.168 4.340 0.004 0.000 0.232 8 R C 2.310 178.695 176.300 0.142 0.000 1.126 8 R CA 1.419 57.561 56.100 0.070 0.000 0.963 8 R CB -0.275 30.093 30.300 0.114 0.000 0.858 8 R HN 0.383 nan 8.270 nan 0.000 0.435 9 H N -0.542 118.562 119.070 0.056 0.000 2.352 9 H HA -0.188 4.370 4.556 0.004 0.000 0.299 9 H C 1.507 176.866 175.328 0.053 0.000 1.097 9 H CA 2.063 58.125 56.048 0.023 0.000 1.311 9 H CB -0.102 29.613 29.762 -0.079 0.000 1.377 9 H HN 0.230 nan 8.280 nan 0.000 0.504 10 Y N 0.226 120.594 120.300 0.114 0.000 2.181 10 Y HA -0.172 4.381 4.550 0.004 0.000 0.288 10 Y C 2.671 178.580 175.900 0.016 0.000 1.146 10 Y CA 0.989 59.122 58.100 0.055 0.000 1.164 10 Y CB -0.546 37.959 38.460 0.076 0.000 0.982 10 Y HN 0.188 nan 8.280 nan 0.000 0.515 11 L N 0.338 121.659 121.223 0.164 0.000 2.093 11 L HA -0.160 4.183 4.340 0.004 0.000 0.208 11 L C 1.973 178.928 176.870 0.142 0.000 1.085 11 L CA 1.732 56.589 54.840 0.028 0.000 0.755 11 L CB -0.691 41.175 42.059 -0.320 0.000 0.904 11 L HN 0.175 nan 8.230 nan 0.000 0.435 12 E N -0.747 119.570 120.200 0.194 0.000 2.118 12 E HA -0.286 4.066 4.350 0.004 0.000 0.195 12 E C 1.999 178.687 176.600 0.146 0.000 0.992 12 E CA 1.179 57.733 56.400 0.256 0.000 0.804 12 E CB -0.042 29.738 29.700 0.133 0.000 0.741 12 E HN 0.213 nan 8.360 nan 0.000 0.458 13 K N 0.682 121.121 120.400 0.065 0.000 2.211 13 K HA -0.100 4.222 4.320 0.004 0.000 0.203 13 K C 1.750 178.407 176.600 0.095 0.000 1.050 13 K CA 0.996 57.317 56.287 0.056 0.000 0.945 13 K CB 0.078 32.610 32.500 0.054 0.000 0.732 13 K HN 0.171 nan 8.250 nan 0.000 0.451 14 V N -2.383 117.604 119.914 0.122 0.000 3.649 14 V HA 0.300 4.422 4.120 0.004 0.000 0.275 14 V C 0.151 176.352 176.094 0.178 0.000 1.281 14 V CA -0.202 62.161 62.300 0.105 0.000 1.143 14 V CB 0.037 31.880 31.823 0.034 0.000 0.892 14 V HN 0.057 nan 8.190 nan 0.000 0.441 15 S N -0.018 115.832 115.700 0.249 0.000 2.648 15 S HA 0.688 5.160 4.470 0.004 0.000 0.305 15 S C -1.154 173.609 174.600 0.270 0.000 1.094 15 S CA -0.383 58.008 58.200 0.319 0.000 0.983 15 S CB 1.732 65.266 63.200 0.556 0.000 1.101 15 S HN 0.673 nan 8.310 nan 0.000 0.514 16 H N 0.939 120.071 119.070 0.103 0.000 2.800 16 H HA 0.353 4.911 4.556 0.004 0.000 0.322 16 H C -0.653 174.662 175.328 -0.021 0.000 0.979 16 H CA -0.271 55.801 56.048 0.041 0.000 1.277 16 H CB 0.205 29.991 29.762 0.039 0.000 1.484 16 H HN 0.690 nan 8.280 nan 0.000 0.512 17 Q N 3.727 123.322 119.800 -0.342 0.000 2.468 17 Q HA -0.228 4.114 4.340 0.004 0.000 0.289 17 Q C 0.865 176.626 176.000 -0.398 0.000 1.299 17 Q CA 1.024 56.588 55.803 -0.398 0.000 0.838 17 Q CB -1.476 26.963 28.738 -0.499 0.000 1.195 17 Q HN 1.272 nan 8.270 nan 0.000 0.456 18 G N -0.802 107.707 108.800 -0.485 0.000 2.179 18 G HA2 -0.299 3.663 3.960 0.004 0.000 0.260 18 G HA3 -0.299 3.663 3.960 0.004 0.000 0.260 18 G C 0.159 174.703 174.900 -0.593 0.000 0.977 18 G CA 0.311 44.797 45.100 -1.023 0.000 0.641 18 G HN 0.437 nan 8.290 nan 0.000 0.533 19 I N 1.129 121.594 120.570 -0.174 0.000 2.378 19 I HA 0.444 4.617 4.170 0.004 0.000 0.291 19 I C 0.380 176.605 176.117 0.179 0.000 0.992 19 I CA -1.046 60.257 61.300 0.005 0.000 1.154 19 I CB 1.664 39.643 38.000 -0.035 0.000 1.315 19 I HN -0.047 nan 8.210 nan 0.000 0.448 20 I N 5.890 126.610 120.570 0.250 0.000 2.269 20 I HA 0.085 4.257 4.170 0.004 0.000 0.293 20 I C 0.259 176.501 176.117 0.209 0.000 1.106 20 I CA -0.019 61.440 61.300 0.265 0.000 1.248 20 I CB 0.405 38.596 38.000 0.317 0.000 1.444 20 I HN 0.563 nan 8.210 nan 0.000 0.497 21 S N 4.980 120.790 115.700 0.183 0.000 3.170 21 S HA 0.689 5.162 4.470 0.004 0.000 0.257 21 S C 0.016 174.707 174.600 0.153 0.000 1.284 21 S CA -0.769 57.531 58.200 0.166 0.000 0.973 21 S CB 0.731 64.020 63.200 0.148 0.000 1.330 21 S HN 0.570 nan 8.310 nan 0.000 0.493 22 A N 3.448 126.362 122.820 0.157 0.000 2.324 22 A HA 0.710 5.033 4.320 0.004 0.000 0.330 22 A C -0.366 177.297 177.584 0.132 0.000 1.165 22 A CA -0.865 51.247 52.037 0.125 0.000 0.813 22 A CB 0.911 19.969 19.000 0.097 0.000 1.197 22 A HN 0.876 nan 8.150 nan 0.000 0.484 23 L N 2.518 123.817 121.223 0.127 0.000 2.276 23 L HA 0.628 4.971 4.340 0.004 0.000 0.286 23 L C 0.264 177.239 176.870 0.175 0.000 1.061 23 L CA -0.424 54.513 54.840 0.162 0.000 0.807 23 L CB 1.140 43.301 42.059 0.170 0.000 1.177 23 L HN 0.774 nan 8.230 nan 0.000 0.429 24 A N 5.995 128.948 122.820 0.221 0.000 2.249 24 A HA 0.420 4.743 4.320 0.004 0.000 0.314 24 A C -0.627 177.222 177.584 0.441 0.000 1.290 24 A CA -0.300 51.882 52.037 0.241 0.000 0.893 24 A CB 0.095 19.193 19.000 0.164 0.000 1.165 24 A HN 0.856 nan 8.150 nan 0.000 0.530 25 F N 3.191 123.208 119.950 0.112 0.000 2.505 25 F HA 0.131 4.660 4.527 0.004 0.000 0.383 25 F C 0.373 176.144 175.800 -0.048 0.000 1.509 25 F CA -0.619 57.384 58.000 0.005 0.000 1.101 25 F CB 0.900 39.754 39.000 -0.244 0.000 1.367 25 F HN 0.747 nan 8.300 nan 0.000 0.523 26 D N -0.569 119.931 120.400 0.167 0.000 2.339 26 D HA -0.002 4.640 4.640 0.004 0.000 0.217 26 D C 0.255 176.586 176.300 0.051 0.000 1.050 26 D CA 0.030 54.044 54.000 0.024 0.000 0.856 26 D CB -0.035 40.767 40.800 0.003 0.000 0.922 26 D HN 0.255 nan 8.370 nan 0.000 0.518 27 Q N 0.600 120.506 119.800 0.177 0.000 2.283 27 Q HA 0.195 4.538 4.340 0.004 0.000 0.301 27 Q C 0.768 176.800 176.000 0.054 0.000 1.063 27 Q CA 0.712 56.623 55.803 0.180 0.000 0.952 27 Q CB 1.086 30.047 28.738 0.372 0.000 1.166 27 Q HN 0.185 nan 8.270 nan 0.000 0.381 28 R N 0.966 121.497 120.500 0.052 0.000 2.171 28 R HA 0.197 4.539 4.340 0.004 0.000 0.171 28 R C 1.913 178.212 176.300 -0.002 0.000 1.662 28 R CA 0.429 56.535 56.100 0.010 0.000 1.323 28 R CB -0.550 29.821 30.300 0.118 0.000 1.180 28 R HN 0.765 nan 8.270 nan 0.000 0.474 29 G N 0.842 109.662 108.800 0.033 0.000 2.446 29 G HA2 -0.290 3.672 3.960 0.004 0.000 0.217 29 G HA3 -0.290 3.672 3.960 0.004 0.000 0.217 29 G C 1.489 176.404 174.900 0.024 0.000 1.168 29 G CA 1.077 46.187 45.100 0.016 0.000 0.771 29 G HN 0.414 nan 8.290 nan 0.000 0.551 30 A N 0.162 123.016 122.820 0.057 0.000 1.933 30 A HA 0.075 4.397 4.320 0.004 0.000 0.218 30 A C 2.344 179.997 177.584 0.114 0.000 1.175 30 A CA 1.703 53.788 52.037 0.081 0.000 0.628 30 A CB -0.355 18.710 19.000 0.109 0.000 0.814 30 A HN 0.447 nan 8.150 nan 0.000 0.444 31 L N -0.251 121.051 121.223 0.131 0.000 2.072 31 L HA -0.049 4.294 4.340 0.004 0.000 0.205 31 L C 2.151 179.058 176.870 0.062 0.000 1.079 31 L CA 2.084 57.014 54.840 0.148 0.000 0.752 31 L CB -0.550 41.581 42.059 0.119 0.000 0.906 31 L HN 0.320 nan 8.230 nan 0.000 0.436 32 K N -0.799 119.599 120.400 -0.004 0.000 2.074 32 K HA -0.242 4.080 4.320 0.004 0.000 0.209 32 K C 2.145 178.751 176.600 0.010 0.000 1.048 32 K CA 1.955 58.230 56.287 -0.021 0.000 0.926 32 K CB -0.235 32.239 32.500 -0.043 0.000 0.713 32 K HN 0.503 nan 8.250 nan 0.000 0.444 33 Q N 0.173 119.984 119.800 0.019 0.000 2.050 33 Q HA -0.110 4.232 4.340 0.004 0.000 0.202 33 Q C 2.149 178.169 176.000 0.033 0.000 0.980 33 Q CA 1.596 57.409 55.803 0.015 0.000 0.840 33 Q CB -0.035 28.709 28.738 0.011 0.000 0.898 33 Q HN 0.353 nan 8.270 nan 0.000 0.424 34 M N -0.622 119.023 119.600 0.074 0.000 2.229 34 M HA -0.146 4.337 4.480 0.004 0.000 0.264 34 M C 2.109 178.511 176.300 0.170 0.000 1.063 34 M CA 1.290 56.660 55.300 0.117 0.000 1.114 34 M CB -0.059 32.635 32.600 0.157 0.000 1.387 34 M HN 0.250 nan 8.290 nan 0.000 0.420 35 M N -0.384 119.295 119.600 0.131 0.000 2.156 35 M HA -0.067 4.415 4.480 0.004 0.000 0.264 35 M C 2.353 178.709 176.300 0.094 0.000 1.067 35 M CA 1.422 56.801 55.300 0.132 0.000 1.131 35 M CB -0.458 32.192 32.600 0.082 0.000 1.368 35 M HN 0.328 nan 8.290 nan 0.000 0.416 36 A N 0.327 123.169 122.820 0.036 0.000 2.178 36 A HA 0.044 4.366 4.320 0.004 0.000 0.218 36 A C 2.085 179.640 177.584 -0.048 0.000 1.157 36 A CA 1.546 53.581 52.037 -0.004 0.000 0.689 36 A CB -0.728 18.263 19.000 -0.014 0.000 0.787 36 A HN 0.507 nan 8.150 nan 0.000 0.465 37 A N -1.962 120.803 122.820 -0.091 0.000 2.238 37 A HA 0.127 4.449 4.320 0.004 0.000 0.208 37 A C 1.312 178.556 177.584 -0.565 0.000 1.177 37 A CA 0.706 52.563 52.037 -0.300 0.000 0.804 37 A CB -0.362 18.428 19.000 -0.351 0.000 0.823 37 A HN 0.641 nan 8.150 nan 0.000 0.482 38 H N -1.360 117.696 119.070 -0.022 0.000 3.540 38 H HA 0.142 4.700 4.556 0.004 0.000 0.259 38 H C 0.071 175.376 175.328 -0.038 0.000 1.197 38 H CA 0.585 56.615 56.048 -0.030 0.000 1.136 38 H CB 0.394 30.136 29.762 -0.034 0.000 1.605 38 H HN 0.840 nan 8.280 nan 0.000 0.657 39 Q N -0.225 119.599 119.800 0.041 0.000 2.553 39 Q HA 0.324 4.667 4.340 0.004 0.000 0.293 39 Q C -0.054 175.940 176.000 -0.011 0.000 1.038 39 Q CA -0.766 55.041 55.803 0.007 0.000 0.777 39 Q CB 2.089 30.824 28.738 -0.005 0.000 1.487 39 Q HN -0.261 nan 8.270 nan 0.000 0.426 40 E N 1.033 121.224 120.200 -0.014 0.000 2.015 40 E HA -0.032 4.321 4.350 0.004 0.000 0.191 40 E C 0.876 177.466 176.600 -0.016 0.000 0.991 40 E CA 1.717 58.107 56.400 -0.017 0.000 0.802 40 E CB -0.391 29.300 29.700 -0.015 0.000 0.759 40 E HN 0.710 nan 8.360 nan 0.000 0.447 41 G N 0.645 109.437 108.800 -0.014 0.000 2.531 41 G HA2 0.149 4.111 3.960 0.004 0.000 0.281 41 G HA3 0.149 4.111 3.960 0.004 0.000 0.281 41 G C -0.224 174.669 174.900 -0.010 0.000 1.382 41 G CA -0.515 44.578 45.100 -0.012 0.000 1.045 41 G HN -0.051 nan 8.290 nan 0.000 0.533 42 E N -0.046 120.150 120.200 -0.007 0.000 2.392 42 E HA 0.305 4.657 4.350 0.004 0.000 0.264 42 E C 0.489 177.086 176.600 -0.006 0.000 1.024 42 E CA -0.061 56.336 56.400 -0.006 0.000 0.903 42 E CB 1.086 30.785 29.700 -0.000 0.000 0.963 42 E HN 0.515 nan 8.360 nan 0.000 0.432 43 A N 3.178 125.992 122.820 -0.011 0.000 2.520 43 A HA 0.132 4.454 4.320 0.004 0.000 0.245 43 A C 0.723 178.300 177.584 -0.011 0.000 1.072 43 A CA -0.167 51.863 52.037 -0.013 0.000 0.761 43 A CB -0.171 18.812 19.000 -0.027 0.000 1.004 43 A HN 0.622 nan 8.150 nan 0.000 0.499 44 T N 0.280 114.836 114.554 0.004 0.000 2.868 44 T HA 0.317 4.669 4.350 0.004 0.000 0.292 44 T C 1.307 176.024 174.700 0.028 0.000 1.028 44 T CA -0.190 61.923 62.100 0.022 0.000 1.059 44 T CB 0.874 69.758 68.868 0.027 0.000 0.991 44 T HN 0.429 nan 8.240 nan 0.000 0.531 45 V N 2.011 121.970 119.914 0.074 0.000 2.282 45 V HA -0.223 3.900 4.120 0.004 0.000 0.249 45 V C 3.042 179.192 176.094 0.094 0.000 1.057 45 V CA 2.649 65.034 62.300 0.141 0.000 1.032 45 V CB -1.466 30.455 31.823 0.163 0.000 0.645 45 V HN 1.137 nan 8.190 nan 0.000 0.447 46 T N -0.680 113.916 114.554 0.070 0.000 2.653 46 T HA -0.341 4.012 4.350 0.004 0.000 0.268 46 T C 1.924 176.668 174.700 0.073 0.000 1.035 46 T CA 2.165 64.303 62.100 0.063 0.000 1.154 46 T CB -0.299 68.605 68.868 0.060 0.000 0.862 46 T HN 0.578 nan 8.240 nan 0.000 0.441 47 Q N -0.157 119.699 119.800 0.093 0.000 2.079 47 Q HA 0.001 4.344 4.340 0.004 0.000 0.200 47 Q C 2.408 178.450 176.000 0.069 0.000 0.974 47 Q CA 1.211 57.131 55.803 0.194 0.000 0.840 47 Q CB -0.291 28.552 28.738 0.175 0.000 0.898 47 Q HN 0.544 nan 8.270 nan 0.000 0.430 48 I N 0.657 121.189 120.570 -0.063 0.000 2.202 48 I HA -0.255 3.917 4.170 0.004 0.000 0.242 48 I C 2.085 178.071 176.117 -0.217 0.000 1.091 48 I CA 1.214 62.378 61.300 -0.227 0.000 1.368 48 I CB -0.263 37.425 38.000 -0.520 0.000 1.058 48 I HN 0.199 nan 8.210 nan 0.000 0.410 49 E N 0.329 120.476 120.200 -0.089 0.000 2.085 49 E HA -0.195 4.157 4.350 0.004 0.000 0.194 49 E C 2.172 178.697 176.600 -0.124 0.000 0.994 49 E CA 1.902 58.261 56.400 -0.068 0.000 0.801 49 E CB -0.126 29.583 29.700 0.015 0.000 0.743 49 E HN 0.477 nan 8.360 nan 0.000 0.453 50 T N 1.365 115.849 114.554 -0.116 0.000 2.770 50 T HA -0.119 4.233 4.350 0.004 0.000 0.263 50 T C 1.813 176.324 174.700 -0.314 0.000 1.039 50 T CA 0.662 62.664 62.100 -0.162 0.000 1.142 50 T CB -0.209 68.612 68.868 -0.078 0.000 0.868 50 T HN 0.024 nan 8.240 nan 0.000 0.435 51 L N 1.157 122.108 121.223 -0.453 0.000 2.083 51 L HA 0.012 4.355 4.340 0.004 0.000 0.209 51 L C 2.153 178.916 176.870 -0.178 0.000 1.083 51 L CA 1.765 56.339 54.840 -0.443 0.000 0.752 51 L CB -0.439 41.389 42.059 -0.385 0.000 0.899 51 L HN 0.097 nan 8.230 nan 0.000 0.433 52 K N -1.521 118.701 120.400 -0.297 0.000 2.097 52 K HA -0.108 4.215 4.320 0.004 0.000 0.205 52 K C 1.982 178.488 176.600 -0.156 0.000 1.050 52 K CA 1.358 57.415 56.287 -0.383 0.000 0.938 52 K CB -0.241 31.881 32.500 -0.630 0.000 0.718 52 K HN 0.202 nan 8.250 nan 0.000 0.442 53 V N 1.677 121.505 119.914 -0.143 0.000 2.295 53 V HA -0.240 3.882 4.120 0.004 0.000 0.246 53 V C 2.161 178.223 176.094 -0.053 0.000 1.049 53 V CA 1.581 63.831 62.300 -0.085 0.000 1.024 53 V CB -0.303 31.474 31.823 -0.076 0.000 0.648 53 V HN 0.281 nan 8.190 nan 0.000 0.447 54 L N -0.747 120.431 121.223 -0.075 0.000 2.017 54 L HA -0.161 4.181 4.340 0.004 0.000 0.208 54 L C 2.466 179.348 176.870 0.019 0.000 1.073 54 L CA 1.272 56.089 54.840 -0.039 0.000 0.745 54 L CB -0.578 41.426 42.059 -0.092 0.000 0.894 54 L HN 0.180 nan 8.230 nan 0.000 0.432 55 V N -1.183 118.750 119.914 0.031 0.000 2.407 55 V HA -0.296 3.826 4.120 0.004 0.000 0.248 55 V C 2.677 178.824 176.094 0.087 0.000 1.055 55 V CA 1.962 64.304 62.300 0.070 0.000 1.049 55 V CB -0.147 31.670 31.823 -0.011 0.000 0.662 55 V HN 0.446 nan 8.190 nan 0.000 0.455 56 S N -0.636 115.102 115.700 0.062 0.000 2.345 56 S HA -0.233 4.240 4.470 0.004 0.000 0.220 56 S C 1.982 176.598 174.600 0.027 0.000 1.031 56 S CA 1.911 60.136 58.200 0.041 0.000 0.996 56 S CB -0.241 62.962 63.200 0.005 0.000 0.882 56 S HN 0.693 nan 8.310 nan 0.000 0.445 57 E N -0.003 120.206 120.200 0.016 0.000 2.070 57 E HA -0.157 4.195 4.350 0.004 0.000 0.197 57 E C 2.079 178.690 176.600 0.019 0.000 1.004 57 E CA 1.453 57.858 56.400 0.008 0.000 0.805 57 E CB -0.022 29.682 29.700 0.006 0.000 0.744 57 E HN 0.484 nan 8.360 nan 0.000 0.451 58 E N -0.444 119.793 120.200 0.061 0.000 2.307 58 E HA 0.043 4.395 4.350 0.004 0.000 0.195 58 E C 1.962 178.668 176.600 0.177 0.000 0.975 58 E CA 0.373 56.836 56.400 0.106 0.000 0.878 58 E CB 0.407 30.192 29.700 0.142 0.000 0.845 58 E HN 0.285 nan 8.360 nan 0.000 0.488 59 L N 0.761 122.090 121.223 0.176 0.000 2.575 59 L HA 0.050 4.393 4.340 0.004 0.000 0.228 59 L C 2.267 179.235 176.870 0.164 0.000 1.075 59 L CA 0.860 55.867 54.840 0.278 0.000 0.867 59 L CB -0.228 41.997 42.059 0.276 0.000 1.097 59 L HN 0.071 nan 8.230 nan 0.000 0.485 60 T N -2.425 112.161 114.554 0.054 0.000 2.929 60 T HA -0.052 4.300 4.350 0.004 0.000 0.271 60 T C -0.739 173.897 174.700 -0.106 0.000 1.085 60 T CA 0.473 62.574 62.100 0.002 0.000 1.125 60 T CB -1.385 67.481 68.868 -0.003 0.000 0.874 60 T HN 0.114 nan 8.240 nan 0.000 0.494 61 P HA -0.012 nan 4.420 nan 0.000 0.228 61 P C 0.013 177.008 177.300 -0.509 0.000 1.151 61 P CA 0.849 63.649 63.100 -0.501 0.000 0.770 61 P CB -0.268 30.942 31.700 -0.816 0.000 0.786 62 Y N -1.996 118.351 120.300 0.078 0.000 2.612 62 Y HA 0.572 5.124 4.550 0.004 0.000 0.250 62 Y C 0.818 176.757 175.900 0.065 0.000 1.175 62 Y CA -0.898 57.257 58.100 0.091 0.000 1.205 62 Y CB -0.098 38.459 38.460 0.161 0.000 1.201 62 Y HN -0.188 nan 8.280 nan 0.000 0.532 63 A N -0.088 122.810 122.820 0.131 0.000 2.386 63 A HA 0.553 4.876 4.320 0.004 0.000 0.311 63 A C 0.978 178.603 177.584 0.067 0.000 1.068 63 A CA -0.069 52.036 52.037 0.113 0.000 0.743 63 A CB 0.935 20.008 19.000 0.121 0.000 1.258 63 A HN 0.181 nan 8.150 nan 0.000 0.429 64 S N 0.618 116.370 115.700 0.087 0.000 2.453 64 S HA 0.142 4.614 4.470 0.004 0.000 0.231 64 S C 0.750 175.393 174.600 0.072 0.000 1.005 64 S CA 1.052 59.303 58.200 0.086 0.000 0.949 64 S CB -0.575 62.715 63.200 0.148 0.000 0.774 64 S HN 1.962 nan 8.310 nan 0.000 0.510 65 S N -0.312 115.428 115.700 0.065 0.000 2.611 65 S HA 0.706 5.178 4.470 0.004 0.000 0.268 65 S C -1.251 173.370 174.600 0.034 0.000 1.156 65 S CA -1.048 57.172 58.200 0.033 0.000 0.817 65 S CB 1.210 64.414 63.200 0.006 0.000 1.122 65 S HN 0.452 nan 8.310 nan 0.000 0.466 66 I N 1.065 121.641 120.570 0.009 0.000 2.545 66 I HA 0.657 4.830 4.170 0.004 0.000 0.292 66 I C -1.801 174.307 176.117 -0.015 0.000 1.040 66 I CA -1.355 59.961 61.300 0.025 0.000 1.068 66 I CB 1.734 39.756 38.000 0.038 0.000 1.251 66 I HN 0.805 nan 8.210 nan 0.000 0.424 67 L N 8.276 129.505 121.223 0.010 0.000 2.275 67 L HA 0.652 4.995 4.340 0.004 0.000 0.288 67 L C -1.620 175.246 176.870 -0.007 0.000 1.046 67 L CA 0.121 54.947 54.840 -0.024 0.000 0.805 67 L CB 1.045 43.099 42.059 -0.009 0.000 1.193 67 L HN 0.579 nan 8.230 nan 0.000 0.426 68 L N 3.713 124.894 121.223 -0.070 0.000 2.327 68 L HA 0.585 4.927 4.340 0.004 0.000 0.258 68 L C -0.913 175.876 176.870 -0.135 0.000 1.024 68 L CA -0.974 53.802 54.840 -0.108 0.000 0.825 68 L CB 2.222 44.202 42.059 -0.133 0.000 1.386 68 L HN 0.672 nan 8.230 nan 0.000 0.417 69 D N -0.030 120.282 120.400 -0.146 0.000 2.181 69 D HA 0.267 4.909 4.640 0.004 0.000 0.248 69 D C -2.456 173.712 176.300 -0.219 0.000 1.020 69 D CA -1.757 52.151 54.000 -0.153 0.000 0.891 69 D CB 2.324 43.082 40.800 -0.070 0.000 1.187 69 D HN 0.184 nan 8.370 nan 0.000 0.443 70 P HA 0.090 nan 4.420 nan 0.000 0.249 70 P C 0.694 177.872 177.300 -0.203 0.000 1.229 70 P CA 0.377 63.197 63.100 -0.468 0.000 0.788 70 P CB 0.508 31.448 31.700 -1.266 0.000 1.072 71 E N -0.995 119.099 120.200 -0.176 0.000 2.060 71 E HA -0.084 4.268 4.350 0.004 0.000 0.189 71 E C 0.845 177.187 176.600 -0.430 0.000 0.974 71 E CA 1.255 57.495 56.400 -0.266 0.000 0.808 71 E CB -0.162 29.314 29.700 -0.374 0.000 0.768 71 E HN 0.380 nan 8.360 nan 0.000 0.453 72 Y N -1.308 118.941 120.300 -0.084 0.000 2.423 72 Y HA 0.280 4.833 4.550 0.004 0.000 0.257 72 Y C 2.058 177.863 175.900 -0.158 0.000 1.087 72 Y CA 0.124 58.157 58.100 -0.112 0.000 1.258 72 Y CB 0.700 39.071 38.460 -0.148 0.000 1.237 72 Y HN 0.014 nan 8.280 nan 0.000 0.517 73 G N -0.036 108.734 108.800 -0.050 0.000 2.985 73 G HA2 0.034 3.996 3.960 0.004 0.000 0.209 73 G HA3 0.034 3.996 3.960 0.004 0.000 0.209 73 G C 1.354 176.193 174.900 -0.102 0.000 1.165 73 G CA 0.107 45.130 45.100 -0.130 0.000 0.776 73 G HN 0.269 nan 8.290 nan 0.000 0.541 74 L N -0.200 120.984 121.223 -0.066 0.000 2.083 74 L HA -0.006 4.336 4.340 0.004 0.000 0.209 74 L C 2.763 179.614 176.870 -0.030 0.000 1.083 74 L CA 0.656 55.472 54.840 -0.039 0.000 0.752 74 L CB -0.281 41.785 42.059 0.012 0.000 0.899 74 L HN 0.237 nan 8.230 nan 0.000 0.433 75 L N -0.258 120.947 121.223 -0.031 0.000 2.046 75 L HA -0.189 4.153 4.340 0.004 0.000 0.208 75 L C 2.800 179.645 176.870 -0.043 0.000 1.077 75 L CA 1.205 56.028 54.840 -0.029 0.000 0.747 75 L CB -0.653 41.390 42.059 -0.027 0.000 0.896 75 L HN 0.233 nan 8.230 nan 0.000 0.432 76 A N -0.124 122.656 122.820 -0.068 0.000 2.125 76 A HA -0.179 4.143 4.320 0.004 0.000 0.219 76 A C 2.340 179.892 177.584 -0.054 0.000 1.156 76 A CA 1.856 53.850 52.037 -0.072 0.000 0.671 76 A CB -0.839 18.091 19.000 -0.117 0.000 0.794 76 A HN 0.560 nan 8.150 nan 0.000 0.459 77 T N -2.505 112.018 114.554 -0.053 0.000 2.951 77 T HA -0.040 4.312 4.350 0.004 0.000 0.268 77 T C 1.454 176.138 174.700 -0.026 0.000 1.073 77 T CA 1.202 63.276 62.100 -0.043 0.000 1.134 77 T CB -0.116 68.724 68.868 -0.048 0.000 0.884 77 T HN 0.335 nan 8.240 nan 0.000 0.479 78 K N 1.687 122.074 120.400 -0.022 0.000 2.426 78 K HA 0.218 4.541 4.320 0.004 0.000 0.193 78 K C 1.733 178.325 176.600 -0.013 0.000 1.028 78 K CA 0.476 56.756 56.287 -0.012 0.000 1.047 78 K CB 0.282 32.777 32.500 -0.009 0.000 0.821 78 K HN 0.592 nan 8.250 nan 0.000 0.513 79 V N -1.894 118.010 119.914 -0.018 0.000 3.276 79 V HA 0.306 4.428 4.120 0.004 0.000 0.319 79 V C 0.351 176.434 176.094 -0.018 0.000 1.427 79 V CA -0.704 61.586 62.300 -0.017 0.000 1.102 79 V CB -0.427 31.385 31.823 -0.018 0.000 1.020 79 V HN -0.044 nan 8.190 nan 0.000 0.456 80 R N 1.813 122.303 120.500 -0.017 0.000 2.590 80 R HA 0.607 4.949 4.340 0.004 0.000 0.274 80 R C 0.778 177.063 176.300 -0.026 0.000 1.061 80 R CA 0.533 56.622 56.100 -0.018 0.000 1.081 80 R CB 0.857 31.149 30.300 -0.013 0.000 0.984 80 R HN 0.588 nan 8.270 nan 0.000 0.448 81 A N 2.411 125.207 122.820 -0.040 0.000 2.448 81 A HA -0.018 4.304 4.320 0.004 0.000 0.239 81 A C 0.824 178.384 177.584 -0.039 0.000 1.080 81 A CA -0.404 51.600 52.037 -0.055 0.000 0.779 81 A CB 0.247 19.190 19.000 -0.095 0.000 1.026 81 A HN 0.832 nan 8.150 nan 0.000 0.499 82 N N 0.495 119.173 118.700 -0.037 0.000 2.037 82 N HA -0.193 4.549 4.740 0.004 0.000 0.196 82 N C 1.492 176.993 175.510 -0.014 0.000 1.034 82 N CA 2.099 55.136 53.050 -0.021 0.000 0.861 82 N CB -0.293 38.182 38.487 -0.020 0.000 1.039 82 N HN 0.758 nan 8.380 nan 0.000 0.427 83 Q N -0.066 119.719 119.800 -0.025 0.000 2.472 83 Q HA 0.054 4.396 4.340 0.004 0.000 0.208 83 Q C -0.081 175.920 176.000 0.001 0.000 0.958 83 Q CA 0.424 56.219 55.803 -0.013 0.000 0.932 83 Q CB -0.037 28.681 28.738 -0.033 0.000 1.007 83 Q HN 0.266 nan 8.270 nan 0.000 0.508 84 T N 1.667 116.217 114.554 -0.006 0.000 2.727 84 T HA 0.337 4.690 4.350 0.004 0.000 0.295 84 T C 0.455 175.163 174.700 0.013 0.000 0.915 84 T CA -0.318 61.785 62.100 0.005 0.000 1.066 84 T CB 1.098 69.963 68.868 -0.005 0.000 0.891 84 T HN 0.197 nan 8.240 nan 0.000 0.516 85 G N 2.069 110.883 108.800 0.023 0.000 2.616 85 G HA2 0.525 4.487 3.960 0.004 0.000 0.268 85 G HA3 0.525 4.487 3.960 0.004 0.000 0.268 85 G C -0.922 173.971 174.900 -0.013 0.000 1.213 85 G CA -0.521 44.591 45.100 0.019 0.000 0.926 85 G HN 0.630 nan 8.290 nan 0.000 0.523 86 L N -0.387 120.816 121.223 -0.034 0.000 2.385 86 L HA 0.705 5.047 4.340 0.004 0.000 0.273 86 L C -1.153 175.638 176.870 -0.131 0.000 0.990 86 L CA -0.649 54.149 54.840 -0.071 0.000 0.821 86 L CB 1.888 43.911 42.059 -0.059 0.000 1.279 86 L HN 0.323 nan 8.230 nan 0.000 0.412 87 L N 5.598 126.724 121.223 -0.162 0.000 2.329 87 L HA 0.607 4.950 4.340 0.004 0.000 0.279 87 L C -0.811 175.956 176.870 -0.170 0.000 1.014 87 L CA -0.215 54.495 54.840 -0.217 0.000 0.814 87 L CB 1.758 43.625 42.059 -0.321 0.000 1.257 87 L HN 0.480 nan 8.230 nan 0.000 0.424 88 L N 2.626 123.743 121.223 -0.176 0.000 2.341 88 L HA 0.776 5.119 4.340 0.004 0.000 0.278 88 L C 0.237 177.027 176.870 -0.133 0.000 1.005 88 L CA -0.827 53.899 54.840 -0.190 0.000 0.818 88 L CB 1.878 43.771 42.059 -0.276 0.000 1.259 88 L HN 0.759 nan 8.230 nan 0.000 0.418 89 A N 1.782 124.533 122.820 -0.114 0.000 2.407 89 A HA 0.153 4.475 4.320 0.004 0.000 0.248 89 A C -0.198 177.398 177.584 0.021 0.000 1.082 89 A CA 0.215 52.231 52.037 -0.035 0.000 0.785 89 A CB 0.270 19.235 19.000 -0.057 0.000 1.020 89 A HN 0.741 nan 8.150 nan 0.000 0.489 90 Y N 0.465 120.756 120.300 -0.015 0.000 2.467 90 Y HA 0.132 4.685 4.550 0.004 0.000 0.259 90 Y C 0.869 176.858 175.900 0.147 0.000 1.084 90 Y CA 0.361 58.525 58.100 0.106 0.000 1.275 90 Y CB 0.291 38.936 38.460 0.307 0.000 1.208 90 Y HN 0.766 nan 8.280 nan 0.000 0.511 91 E N 2.074 122.250 120.200 -0.040 0.000 2.349 91 E HA 0.114 4.466 4.350 0.004 0.000 0.265 91 E C -0.783 175.770 176.600 -0.077 0.000 1.064 91 E CA -0.439 55.790 56.400 -0.285 0.000 0.886 91 E CB 1.128 30.265 29.700 -0.938 0.000 1.036 91 E HN 0.152 nan 8.360 nan 0.000 0.413 92 K N 1.117 121.508 120.400 -0.016 0.000 2.448 92 K HA 0.038 4.360 4.320 0.004 0.000 0.278 92 K C 0.327 176.927 176.600 -0.000 0.000 1.009 92 K CA 0.155 56.453 56.287 0.019 0.000 0.995 92 K CB 0.501 33.027 32.500 0.043 0.000 0.917 92 K HN 0.524 nan 8.250 nan 0.000 0.481 93 T N 1.698 116.268 114.554 0.026 0.000 2.918 93 T HA 0.341 4.693 4.350 0.004 0.000 0.302 93 T C 0.610 175.348 174.700 0.063 0.000 1.045 93 T CA 0.810 62.935 62.100 0.042 0.000 1.114 93 T CB 0.285 69.186 68.868 0.055 0.000 0.965 93 T HN 0.819 nan 8.240 nan 0.000 0.540 94 G N 2.499 111.372 108.800 0.120 0.000 2.598 94 G HA2 -0.040 3.923 3.960 0.004 0.000 0.244 94 G HA3 -0.040 3.923 3.960 0.004 0.000 0.244 94 G C -0.852 174.159 174.900 0.186 0.000 1.302 94 G CA 0.512 45.681 45.100 0.115 0.000 0.903 94 G HN 1.883 nan 8.290 nan 0.000 0.575 95 Y N -2.676 117.558 120.300 -0.109 0.000 2.687 95 Y HA 0.604 5.157 4.550 0.004 0.000 0.338 95 Y C -0.937 174.862 175.900 -0.169 0.000 1.189 95 Y CA -0.825 57.166 58.100 -0.181 0.000 1.097 95 Y CB 0.816 39.027 38.460 -0.416 0.000 1.342 95 Y HN 0.695 nan 8.280 nan 0.000 0.461 96 D N 1.940 122.323 120.400 -0.028 0.000 2.342 96 D HA 0.337 4.979 4.640 0.004 0.000 0.260 96 D C 0.831 177.118 176.300 -0.022 0.000 1.278 96 D CA 0.745 54.702 54.000 -0.072 0.000 0.910 96 D CB 1.539 42.326 40.800 -0.022 0.000 1.079 96 D HN 0.873 nan 8.370 nan 0.000 0.496 97 A N 2.997 125.718 122.820 -0.164 0.000 2.209 97 A HA -0.068 4.254 4.320 0.004 0.000 0.212 97 A C 1.863 179.444 177.584 -0.006 0.000 1.158 97 A CA 1.298 53.297 52.037 -0.063 0.000 0.742 97 A CB -0.398 18.487 19.000 -0.191 0.000 0.790 97 A HN 0.625 nan 8.150 nan 0.000 0.472 98 T N -2.880 111.662 114.554 -0.020 0.000 3.065 98 T HA 0.138 4.491 4.350 0.004 0.000 0.252 98 T C 0.836 175.540 174.700 0.006 0.000 1.099 98 T CA 0.902 62.996 62.100 -0.010 0.000 1.063 98 T CB -0.549 68.307 68.868 -0.019 0.000 0.948 98 T HN 0.510 nan 8.240 nan 0.000 0.506 99 T N -0.809 113.754 114.554 0.015 0.000 2.932 99 T HA 0.517 4.869 4.350 0.004 0.000 0.289 99 T C 1.103 175.822 174.700 0.033 0.000 1.039 99 T CA -0.026 62.087 62.100 0.022 0.000 1.024 99 T CB 1.782 70.660 68.868 0.017 0.000 1.090 99 T HN 0.123 nan 8.240 nan 0.000 0.496 100 T N -1.885 112.698 114.554 0.048 0.000 3.065 100 T HA 0.049 4.401 4.350 0.004 0.000 0.252 100 T C 1.967 176.750 174.700 0.138 0.000 1.099 100 T CA 0.683 62.841 62.100 0.096 0.000 1.063 100 T CB -0.566 68.351 68.868 0.082 0.000 0.948 100 T HN 0.695 nan 8.240 nan 0.000 0.506 101 S N 1.835 117.580 115.700 0.074 0.000 2.395 101 S HA 0.035 4.508 4.470 0.004 0.000 0.225 101 S C 1.077 175.720 174.600 0.072 0.000 1.027 101 S CA -0.185 58.064 58.200 0.082 0.000 0.965 101 S CB -0.673 62.555 63.200 0.048 0.000 0.812 101 S HN 0.583 nan 8.310 nan 0.000 0.482 102 R N 1.045 121.524 120.500 -0.036 0.000 3.158 102 R HA -0.112 4.231 4.340 0.004 0.000 0.244 102 R C -1.042 175.261 176.300 0.006 0.000 0.900 102 R CA 0.286 56.306 56.100 -0.134 0.000 0.618 102 R CB -2.179 27.789 30.300 -0.554 0.000 1.061 102 R HN 0.511 nan 8.270 nan 0.000 0.471 103 L N 2.514 123.748 121.223 0.017 0.000 2.410 103 L HA 0.244 4.586 4.340 0.004 0.000 0.273 103 L C -0.908 175.945 176.870 -0.028 0.000 1.152 103 L CA -1.656 53.187 54.840 0.006 0.000 0.855 103 L CB 0.257 42.305 42.059 -0.019 0.000 1.129 103 L HN 0.063 nan 8.230 nan 0.000 0.463 104 P HA 0.132 nan 4.420 nan 0.000 0.271 104 P C -1.243 175.849 177.300 -0.345 0.000 1.218 104 P CA -0.165 62.900 63.100 -0.058 0.000 0.780 104 P CB 1.254 32.978 31.700 0.040 0.000 0.901 105 D N 1.159 121.542 120.400 -0.028 0.000 2.738 105 D HA 0.157 4.800 4.640 0.004 0.000 0.218 105 D C -0.955 175.472 176.300 0.212 0.000 1.345 105 D CA -0.258 53.745 54.000 0.005 0.000 0.943 105 D CB 0.659 41.458 40.800 -0.002 0.000 1.514 105 D HN 0.238 nan 8.370 nan 0.000 0.585 106 C N 3.265 122.744 119.300 0.299 0.000 2.652 106 C HA 0.356 4.818 4.460 0.004 0.000 0.412 106 C C 0.897 175.990 174.990 0.171 0.000 1.294 106 C CA -0.727 58.380 59.018 0.148 0.000 2.127 106 C CB -0.298 27.329 27.740 -0.187 0.000 2.691 106 C HN 0.524 nan 8.230 nan 0.000 0.615 107 L N 3.522 124.884 121.223 0.231 0.000 2.628 107 L HA -0.024 4.319 4.340 0.004 0.000 0.274 107 L C 1.543 178.603 176.870 0.317 0.000 1.209 107 L CA -0.016 55.000 54.840 0.294 0.000 0.930 107 L CB 0.229 42.526 42.059 0.398 0.000 1.183 107 L HN 0.823 nan 8.230 nan 0.000 0.492 108 V N -0.264 119.771 119.914 0.202 0.000 2.913 108 V HA -0.150 3.973 4.120 0.004 0.000 0.260 108 V C 1.504 177.646 176.094 0.080 0.000 1.098 108 V CA 1.402 63.781 62.300 0.131 0.000 1.121 108 V CB -0.574 31.296 31.823 0.078 0.000 0.714 108 V HN 0.888 nan 8.190 nan 0.000 0.487 109 E N -1.185 119.047 120.200 0.054 0.000 2.479 109 E HA 0.127 4.479 4.350 0.004 0.000 0.193 109 E C -0.177 176.140 176.600 -0.472 0.000 1.049 109 E CA -0.068 56.193 56.400 -0.232 0.000 0.870 109 E CB 0.198 29.680 29.700 -0.363 0.000 0.944 109 E HN 0.771 nan 8.360 nan 0.000 0.492 110 W N 0.710 122.074 121.300 0.107 0.000 2.706 110 W HA 0.328 4.991 4.660 0.004 0.000 0.346 110 W C 0.128 176.748 176.519 0.168 0.000 1.071 110 W CA -0.594 56.818 57.345 0.112 0.000 1.206 110 W CB 1.521 31.059 29.460 0.130 0.000 1.413 110 W HN -0.249 nan 8.180 nan 0.000 0.542 111 S N -0.917 114.950 115.700 0.278 0.000 2.661 111 S HA 0.466 4.939 4.470 0.004 0.000 0.285 111 S C -0.023 174.515 174.600 -0.104 0.000 1.138 111 S CA -0.820 57.462 58.200 0.138 0.000 0.855 111 S CB 1.457 64.704 63.200 0.078 0.000 1.136 111 S HN 0.266 nan 8.310 nan 0.000 0.484 112 V N 1.726 121.499 119.914 -0.236 0.000 2.332 112 V HA -0.188 3.934 4.120 0.004 0.000 0.248 112 V C 2.761 178.778 176.094 -0.129 0.000 1.055 112 V CA 2.441 64.567 62.300 -0.291 0.000 1.038 112 V CB -0.984 30.697 31.823 -0.236 0.000 0.651 112 V HN 1.016 nan 8.190 nan 0.000 0.450 113 K N -0.192 120.172 120.400 -0.060 0.000 2.059 113 K HA -0.260 4.063 4.320 0.004 0.000 0.212 113 K C 2.372 178.981 176.600 0.015 0.000 1.050 113 K CA 2.021 58.296 56.287 -0.020 0.000 0.927 113 K CB -0.154 32.340 32.500 -0.010 0.000 0.714 113 K HN 0.367 nan 8.250 nan 0.000 0.447 114 R N 0.085 120.621 120.500 0.059 0.000 2.115 114 R HA -0.016 4.327 4.340 0.004 0.000 0.226 114 R C 2.354 178.830 176.300 0.294 0.000 1.100 114 R CA 0.992 57.184 56.100 0.154 0.000 0.980 114 R CB -0.150 30.218 30.300 0.113 0.000 0.875 114 R HN 0.194 nan 8.270 nan 0.000 0.445 115 L N 0.644 121.976 121.223 0.182 0.000 2.056 115 L HA -0.173 4.170 4.340 0.004 0.000 0.207 115 L C 2.524 179.364 176.870 -0.050 0.000 1.078 115 L CA 1.339 56.169 54.840 -0.017 0.000 0.749 115 L CB -0.350 41.567 42.059 -0.237 0.000 0.901 115 L HN 0.118 nan 8.230 nan 0.000 0.433 116 K N 0.560 120.928 120.400 -0.053 0.000 2.026 116 K HA -0.180 4.143 4.320 0.004 0.000 0.208 116 K C 2.147 178.757 176.600 0.018 0.000 1.048 116 K CA 1.409 57.669 56.287 -0.046 0.000 0.929 116 K CB -0.174 32.300 32.500 -0.044 0.000 0.713 116 K HN 0.229 nan 8.250 nan 0.000 0.439 117 A N 0.718 123.566 122.820 0.047 0.000 1.978 117 A HA -0.102 4.221 4.320 0.004 0.000 0.220 117 A C 2.166 179.794 177.584 0.073 0.000 1.170 117 A CA 1.858 53.931 52.037 0.061 0.000 0.636 117 A CB -0.753 18.282 19.000 0.059 0.000 0.810 117 A HN 0.485 nan 8.150 nan 0.000 0.448 118 A N -2.109 120.770 122.820 0.098 0.000 2.238 118 A HA 0.421 4.744 4.320 0.004 0.000 0.208 118 A C 1.681 179.277 177.584 0.021 0.000 1.177 118 A CA 1.191 53.280 52.037 0.088 0.000 0.804 118 A CB -0.800 18.283 19.000 0.138 0.000 0.823 118 A HN 1.851 nan 8.150 nan 0.000 0.482 119 G N -2.198 106.611 108.800 0.014 0.000 2.184 119 G HA2 0.142 4.104 3.960 0.004 0.000 0.206 119 G HA3 0.142 4.104 3.960 0.004 0.000 0.206 119 G C 0.423 175.311 174.900 -0.020 0.000 0.995 119 G CA 0.026 45.133 45.100 0.011 0.000 0.651 119 G HN 1.553 nan 8.290 nan 0.000 0.511 120 A N 0.468 123.242 122.820 -0.076 0.000 2.546 120 A HA 0.484 4.806 4.320 0.004 0.000 0.243 120 A C 1.102 178.574 177.584 -0.186 0.000 1.063 120 A CA 1.016 52.971 52.037 -0.138 0.000 0.757 120 A CB 0.236 19.125 19.000 -0.185 0.000 0.991 120 A HN 0.260 nan 8.150 nan 0.000 0.503 121 D N 0.760 121.059 120.400 -0.169 0.000 2.354 121 D HA 0.326 4.969 4.640 0.004 0.000 0.209 121 D C 0.492 176.578 176.300 -0.355 0.000 1.015 121 D CA 1.432 55.294 54.000 -0.231 0.000 0.867 121 D CB 0.425 41.264 40.800 0.065 0.000 0.933 121 D HN 0.709 nan 8.370 nan 0.000 0.520 122 A N 0.571 123.234 122.820 -0.261 0.000 2.589 122 A HA 0.519 4.841 4.320 0.004 0.000 0.296 122 A C -1.449 176.052 177.584 -0.138 0.000 1.062 122 A CA -0.615 51.319 52.037 -0.170 0.000 0.686 122 A CB 1.566 20.429 19.000 -0.228 0.000 1.282 122 A HN -0.070 nan 8.150 nan 0.000 0.404 123 I N 1.758 122.339 120.570 0.018 0.000 2.354 123 I HA 0.418 4.590 4.170 0.004 0.000 0.292 123 I C 0.147 176.427 176.117 0.272 0.000 0.989 123 I CA -0.333 61.005 61.300 0.064 0.000 1.188 123 I CB 1.379 39.394 38.000 0.025 0.000 1.342 123 I HN 0.688 nan 8.210 nan 0.000 0.457 124 K N 6.578 127.095 120.400 0.195 0.000 2.206 124 K HA 0.471 4.794 4.320 0.004 0.000 0.264 124 K C -1.944 174.886 176.600 0.383 0.000 0.967 124 K CA -0.460 55.990 56.287 0.272 0.000 0.844 124 K CB 1.818 34.369 32.500 0.085 0.000 1.099 124 K HN 0.422 nan 8.250 nan 0.000 0.441 125 F N 5.209 125.342 119.950 0.304 0.000 2.539 125 F HA 0.310 4.839 4.527 0.004 0.000 0.318 125 F C -1.285 174.568 175.800 0.089 0.000 1.135 125 F CA -1.236 56.912 58.000 0.245 0.000 0.915 125 F CB 1.153 40.376 39.000 0.370 0.000 1.176 125 F HN 0.378 nan 8.300 nan 0.000 0.440 126 L N 7.646 128.566 121.223 -0.505 0.000 2.276 126 L HA 0.625 4.968 4.340 0.004 0.000 0.286 126 L C -1.824 174.789 176.870 -0.430 0.000 1.061 126 L CA -0.602 53.998 54.840 -0.402 0.000 0.807 126 L CB 1.027 42.850 42.059 -0.393 0.000 1.177 126 L HN 0.655 nan 8.230 nan 0.000 0.429 127 L N 5.867 126.967 121.223 -0.204 0.000 2.356 127 L HA 0.526 4.869 4.340 0.004 0.000 0.277 127 L C -1.312 175.451 176.870 -0.178 0.000 0.996 127 L CA -0.208 54.591 54.840 -0.068 0.000 0.822 127 L CB 1.403 43.465 42.059 0.005 0.000 1.256 127 L HN 0.539 nan 8.230 nan 0.000 0.413 128 Y N 4.856 125.158 120.300 0.004 0.000 2.359 128 Y HA 0.360 4.913 4.550 0.004 0.000 0.334 128 Y C -0.793 175.304 175.900 0.329 0.000 1.058 128 Y CA 0.523 58.638 58.100 0.026 0.000 1.244 128 Y CB 0.696 38.941 38.460 -0.357 0.000 1.187 128 Y HN 0.527 nan 8.280 nan 0.000 0.510 129 Y N 2.821 123.360 120.300 0.398 0.000 2.386 129 Y HA 0.267 4.819 4.550 0.004 0.000 0.334 129 Y C -1.291 174.674 175.900 0.109 0.000 1.002 129 Y CA -1.437 56.834 58.100 0.284 0.000 1.068 129 Y CB 1.280 39.853 38.460 0.189 0.000 1.203 129 Y HN 0.574 nan 8.280 nan 0.000 0.443 130 D N 4.792 124.869 120.400 -0.538 0.000 2.427 130 D HA 0.112 4.754 4.640 0.004 0.000 0.226 130 D C 0.515 176.473 176.300 -0.570 0.000 1.076 130 D CA 0.043 53.678 54.000 -0.609 0.000 0.849 130 D CB 1.886 42.135 40.800 -0.918 0.000 1.052 130 D HN 0.510 nan 8.370 nan 0.000 0.515 131 V N 3.761 123.522 119.914 -0.255 0.000 2.720 131 V HA -0.139 3.984 4.120 0.004 0.000 0.256 131 V C 0.774 176.807 176.094 -0.101 0.000 1.082 131 V CA 1.728 63.969 62.300 -0.097 0.000 1.101 131 V CB -0.013 31.815 31.823 0.009 0.000 0.693 131 V HN 0.508 nan 8.190 nan 0.000 0.479 132 D N -0.043 120.296 120.400 -0.103 0.000 2.349 132 D HA 0.183 4.825 4.640 0.004 0.000 0.214 132 D C 0.957 177.199 176.300 -0.097 0.000 1.063 132 D CA 0.744 54.721 54.000 -0.037 0.000 0.847 132 D CB 0.362 41.181 40.800 0.031 0.000 0.933 132 D HN 0.548 nan 8.370 nan 0.000 0.513 133 G N 0.409 109.096 108.800 -0.189 0.000 2.553 133 G HA2 0.027 3.990 3.960 0.004 0.000 0.278 133 G HA3 0.027 3.990 3.960 0.004 0.000 0.278 133 G C -0.344 174.492 174.900 -0.108 0.000 1.349 133 G CA -0.485 44.509 45.100 -0.177 0.000 1.037 133 G HN -0.017 nan 8.290 nan 0.000 0.508 134 D N -0.981 119.373 120.400 -0.076 0.000 2.520 134 D HA 0.008 4.650 4.640 0.004 0.000 0.243 134 D C 1.461 177.746 176.300 -0.024 0.000 1.160 134 D CA 0.382 54.361 54.000 -0.034 0.000 0.877 134 D CB 0.544 41.336 40.800 -0.014 0.000 1.150 134 D HN 0.450 nan 8.370 nan 0.000 0.494 135 E N 2.044 122.241 120.200 -0.005 0.000 2.118 135 E HA -0.297 4.056 4.350 0.004 0.000 0.195 135 E C 1.671 178.293 176.600 0.038 0.000 0.992 135 E CA 1.026 57.435 56.400 0.016 0.000 0.804 135 E CB 0.096 29.809 29.700 0.021 0.000 0.741 135 E HN 0.637 nan 8.360 nan 0.000 0.458 136 Q N 0.693 120.514 119.800 0.035 0.000 2.245 136 Q HA -0.099 4.243 4.340 0.004 0.000 0.201 136 Q C 1.877 177.915 176.000 0.063 0.000 0.955 136 Q CA 1.058 56.890 55.803 0.050 0.000 0.870 136 Q CB -0.078 28.685 28.738 0.040 0.000 0.945 136 Q HN 0.153 nan 8.270 nan 0.000 0.461 137 I N 1.223 121.823 120.570 0.049 0.000 2.226 137 I HA -0.195 3.978 4.170 0.004 0.000 0.245 137 I C 1.382 177.558 176.117 0.099 0.000 1.100 137 I CA 1.154 62.490 61.300 0.061 0.000 1.374 137 I CB -1.238 36.784 38.000 0.036 0.000 1.057 137 I HN 0.347 nan 8.210 nan 0.000 0.413 138 N N 0.807 119.558 118.700 0.084 0.000 2.270 138 N HA -0.125 4.617 4.740 0.004 0.000 0.181 138 N C 1.888 177.547 175.510 0.247 0.000 1.016 138 N CA 0.658 53.814 53.050 0.176 0.000 0.870 138 N CB -0.418 38.120 38.487 0.085 0.000 0.979 138 N HN 0.258 nan 8.380 nan 0.000 0.431 139 L N 1.506 122.830 121.223 0.168 0.000 2.012 139 L HA -0.194 4.149 4.340 0.004 0.000 0.210 139 L C 2.146 179.129 176.870 0.189 0.000 1.073 139 L CA 1.667 56.607 54.840 0.166 0.000 0.748 139 L CB -0.404 41.723 42.059 0.114 0.000 0.891 139 L HN 0.151 nan 8.230 nan 0.000 0.431 140 Q N -0.468 119.433 119.800 0.167 0.000 2.096 140 Q HA -0.287 4.055 4.340 0.004 0.000 0.204 140 Q C 2.263 178.407 176.000 0.239 0.000 0.982 140 Q CA 2.273 58.181 55.803 0.175 0.000 0.850 140 Q CB -0.119 28.695 28.738 0.126 0.000 0.901 140 Q HN 0.535 nan 8.270 nan 0.000 0.422 141 K N 0.270 120.833 120.400 0.271 0.000 2.103 141 K HA -0.141 4.181 4.320 0.004 0.000 0.204 141 K C 2.136 178.981 176.600 0.409 0.000 1.052 141 K CA 1.087 57.578 56.287 0.341 0.000 0.945 141 K CB 0.038 32.796 32.500 0.429 0.000 0.722 141 K HN 0.190 nan 8.250 nan 0.000 0.443 142 Q N 0.126 120.178 119.800 0.420 0.000 2.050 142 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 142 Q C 2.241 178.543 176.000 0.502 0.000 0.980 142 Q CA 1.467 57.570 55.803 0.499 0.000 0.840 142 Q CB -0.194 28.798 28.738 0.424 0.000 0.898 142 Q HN 0.352 nan 8.270 nan 0.000 0.424 143 A N 0.165 123.183 122.820 0.330 0.000 1.908 143 A HA -0.244 4.079 4.320 0.004 0.000 0.218 143 A C 1.873 179.582 177.584 0.208 0.000 1.181 143 A CA 1.455 53.631 52.037 0.232 0.000 0.627 143 A CB -0.900 18.205 19.000 0.174 0.000 0.818 143 A HN 0.480 nan 8.150 nan 0.000 0.445 144 Y N 0.216 120.587 120.300 0.117 0.000 2.181 144 Y HA -0.174 4.378 4.550 0.004 0.000 0.288 144 Y C 2.118 177.995 175.900 -0.039 0.000 1.146 144 Y CA 1.600 59.709 58.100 0.015 0.000 1.164 144 Y CB 0.027 38.487 38.460 -0.000 0.000 0.982 144 Y HN 0.247 nan 8.280 nan 0.000 0.515 145 I N 0.162 120.856 120.570 0.206 0.000 2.353 145 I HA -0.222 3.950 4.170 0.004 0.000 0.248 145 I C 2.068 178.335 176.117 0.251 0.000 1.119 145 I CA 1.296 62.713 61.300 0.195 0.000 1.417 145 I CB -1.365 36.806 38.000 0.284 0.000 1.078 145 I HN 0.321 nan 8.210 nan 0.000 0.421 146 E N 0.776 121.169 120.200 0.320 0.000 2.097 146 E HA -0.220 4.132 4.350 0.004 0.000 0.196 146 E C 2.332 178.928 176.600 -0.005 0.000 1.000 146 E CA 1.254 57.753 56.400 0.165 0.000 0.804 146 E CB -0.076 29.683 29.700 0.098 0.000 0.740 146 E HN 0.467 nan 8.360 nan 0.000 0.454 147 R N 0.359 120.799 120.500 -0.099 0.000 2.073 147 R HA -0.129 4.213 4.340 0.004 0.000 0.234 147 R C 2.455 178.611 176.300 -0.241 0.000 1.134 147 R CA 1.314 57.297 56.100 -0.195 0.000 0.952 147 R CB -0.587 29.523 30.300 -0.316 0.000 0.850 147 R HN 0.248 nan 8.270 nan 0.000 0.433 148 I N 0.675 121.037 120.570 -0.347 0.000 2.252 148 I HA -0.148 4.024 4.170 0.004 0.000 0.245 148 I C 2.658 178.440 176.117 -0.559 0.000 1.102 148 I CA 1.463 62.493 61.300 -0.449 0.000 1.385 148 I CB -0.793 36.830 38.000 -0.629 0.000 1.064 148 I HN 0.293 nan 8.210 nan 0.000 0.414 149 G N 0.041 108.603 108.800 -0.397 0.000 2.442 149 G HA2 -0.230 3.733 3.960 0.004 0.000 0.219 149 G HA3 -0.230 3.733 3.960 0.004 0.000 0.219 149 G C 1.777 176.618 174.900 -0.098 0.000 1.141 149 G CA 1.027 46.031 45.100 -0.160 0.000 0.763 149 G HN 0.348 nan 8.290 nan 0.000 0.554 150 S N 0.228 115.872 115.700 -0.093 0.000 2.368 150 S HA -0.044 4.428 4.470 0.004 0.000 0.224 150 S C 2.139 176.688 174.600 -0.085 0.000 1.029 150 S CA 1.142 59.301 58.200 -0.069 0.000 0.988 150 S CB -0.190 62.973 63.200 -0.063 0.000 0.838 150 S HN 0.548 nan 8.310 nan 0.000 0.462 151 E N 0.227 120.355 120.200 -0.120 0.000 2.049 151 E HA -0.203 4.149 4.350 0.004 0.000 0.198 151 E C 2.229 178.765 176.600 -0.107 0.000 1.007 151 E CA 1.557 57.894 56.400 -0.106 0.000 0.809 151 E CB -0.272 29.364 29.700 -0.107 0.000 0.749 151 E HN 0.494 nan 8.360 nan 0.000 0.450 152 C N 0.268 119.476 119.300 -0.152 0.000 2.435 152 C HA -0.061 4.401 4.460 0.004 0.000 0.279 152 C C 2.831 177.801 174.990 -0.033 0.000 1.321 152 C CA 0.813 59.769 59.018 -0.102 0.000 1.752 152 C CB -0.941 26.731 27.740 -0.114 0.000 1.959 152 C HN 0.499 nan 8.230 nan 0.000 0.500 153 T N 1.307 115.844 114.554 -0.028 0.000 2.777 153 T HA -0.103 4.249 4.350 0.004 0.000 0.266 153 T C 2.170 176.859 174.700 -0.018 0.000 1.040 153 T CA 1.705 63.797 62.100 -0.012 0.000 1.141 153 T CB -0.356 68.504 68.868 -0.013 0.000 0.868 153 T HN 0.641 nan 8.240 nan 0.000 0.444 154 A N 1.674 124.477 122.820 -0.028 0.000 1.898 154 A HA -0.074 4.248 4.320 0.004 0.000 0.216 154 A C 2.182 179.760 177.584 -0.010 0.000 1.181 154 A CA 1.130 53.154 52.037 -0.022 0.000 0.620 154 A CB -0.286 18.697 19.000 -0.028 0.000 0.819 154 A HN 0.286 nan 8.150 nan 0.000 0.442 155 E N -0.456 119.735 120.200 -0.014 0.000 2.482 155 E HA -0.012 4.340 4.350 0.004 0.000 0.196 155 E C -0.233 176.393 176.600 0.043 0.000 1.047 155 E CA 0.596 56.998 56.400 0.003 0.000 0.869 155 E CB -0.289 29.394 29.700 -0.028 0.000 0.836 155 E HN 0.509 nan 8.360 nan 0.000 0.520 156 D N 0.163 120.586 120.400 0.039 0.000 2.699 156 D HA -0.204 4.438 4.640 0.004 0.000 0.239 156 D C -0.746 175.645 176.300 0.152 0.000 1.136 156 D CA 0.392 54.440 54.000 0.080 0.000 0.668 156 D CB -1.287 39.562 40.800 0.082 0.000 1.060 156 D HN 0.297 nan 8.370 nan 0.000 0.429 157 I N -0.558 120.048 120.570 0.060 0.000 2.608 157 I HA 0.453 4.625 4.170 0.004 0.000 0.295 157 I C -2.333 173.797 176.117 0.021 0.000 1.049 157 I CA -2.491 58.784 61.300 -0.042 0.000 1.063 157 I CB 2.055 39.904 38.000 -0.251 0.000 1.248 157 I HN -0.262 nan 8.210 nan 0.000 0.424 158 P HA -0.031 nan 4.420 nan 0.000 0.262 158 P C -1.226 176.250 177.300 0.293 0.000 1.182 158 P CA 0.286 63.479 63.100 0.154 0.000 0.761 158 P CB 0.046 31.879 31.700 0.222 0.000 0.795 159 F N 5.498 125.494 119.950 0.076 0.000 2.361 159 F HA 0.455 4.985 4.527 0.004 0.000 0.364 159 F C -1.142 174.721 175.800 0.104 0.000 1.117 159 F CA -1.883 56.185 58.000 0.113 0.000 1.071 159 F CB -0.223 38.813 39.000 0.060 0.000 1.188 159 F HN 0.143 nan 8.300 nan 0.000 0.464 160 F N 7.430 127.413 119.950 0.053 0.000 2.371 160 F HA 0.361 4.891 4.527 0.004 0.000 0.363 160 F C -0.384 175.240 175.800 -0.293 0.000 1.122 160 F CA -0.955 56.958 58.000 -0.146 0.000 1.129 160 F CB 1.208 40.194 39.000 -0.023 0.000 1.173 160 F HN 0.309 nan 8.300 nan 0.000 0.489 161 L N 4.995 125.939 121.223 -0.464 0.000 2.257 161 L HA 0.324 4.666 4.340 0.004 0.000 0.290 161 L C -0.148 176.619 176.870 -0.172 0.000 1.044 161 L CA -0.203 54.396 54.840 -0.402 0.000 0.810 161 L CB 0.996 42.659 42.059 -0.661 0.000 1.193 161 L HN 0.549 nan 8.230 nan 0.000 0.425 162 E N 5.512 125.671 120.200 -0.068 0.000 2.167 162 E HA 0.350 4.703 4.350 0.004 0.000 0.284 162 E C -1.449 175.060 176.600 -0.151 0.000 1.016 162 E CA -0.495 55.860 56.400 -0.075 0.000 0.817 162 E CB 0.731 30.398 29.700 -0.054 0.000 1.080 162 E HN 0.688 nan 8.360 nan 0.000 0.397 163 L N 6.204 127.346 121.223 -0.135 0.000 2.280 163 L HA 0.368 4.711 4.340 0.004 0.000 0.287 163 L C -0.485 176.332 176.870 -0.089 0.000 1.023 163 L CA -0.604 54.154 54.840 -0.137 0.000 0.819 163 L CB 0.941 42.929 42.059 -0.117 0.000 1.212 163 L HN 0.497 nan 8.230 nan 0.000 0.420 164 L N 3.471 124.606 121.223 -0.147 0.000 2.276 164 L HA 0.365 4.708 4.340 0.004 0.000 0.286 164 L C 0.498 177.449 176.870 0.134 0.000 1.024 164 L CA -0.358 54.433 54.840 -0.081 0.000 0.826 164 L CB 1.765 43.636 42.059 -0.313 0.000 1.211 164 L HN 0.674 nan 8.230 nan 0.000 0.422 165 S N 3.391 119.211 115.700 0.200 0.000 2.592 165 S HA 0.565 5.037 4.470 0.004 0.000 0.271 165 S C -0.645 174.191 174.600 0.393 0.000 1.326 165 S CA -0.316 58.069 58.200 0.308 0.000 1.024 165 S CB 1.108 64.477 63.200 0.282 0.000 0.921 165 S HN 0.556 nan 8.310 nan 0.000 0.527 166 Y N -1.331 119.059 120.300 0.152 0.000 2.713 166 Y HA 0.686 5.238 4.550 0.004 0.000 0.335 166 Y C -1.676 174.323 175.900 0.165 0.000 1.222 166 Y CA -1.287 56.820 58.100 0.012 0.000 1.061 166 Y CB 0.819 39.189 38.460 -0.150 0.000 1.314 166 Y HN 0.644 nan 8.280 nan 0.000 0.453 167 D N 0.530 120.984 120.400 0.091 0.000 2.375 167 D HA 0.286 4.929 4.640 0.004 0.000 0.247 167 D C 0.184 176.464 176.300 -0.034 0.000 1.061 167 D CA -0.490 53.497 54.000 -0.022 0.000 0.834 167 D CB 1.942 42.856 40.800 0.191 0.000 1.247 167 D HN 0.695 nan 8.370 nan 0.000 0.489 168 E N 1.513 121.622 120.200 -0.150 0.000 2.267 168 E HA -0.173 4.179 4.350 0.004 0.000 0.197 168 E C 1.155 177.789 176.600 0.056 0.000 0.998 168 E CA 0.877 57.274 56.400 -0.004 0.000 0.830 168 E CB 0.259 29.926 29.700 -0.055 0.000 0.751 168 E HN 0.388 nan 8.360 nan 0.000 0.491 169 R N -0.249 120.276 120.500 0.040 0.000 2.362 169 R HA 0.254 4.596 4.340 0.004 0.000 0.227 169 R C 0.163 176.496 176.300 0.055 0.000 0.905 169 R CA 0.055 56.180 56.100 0.041 0.000 1.067 169 R CB 0.755 31.069 30.300 0.024 0.000 1.078 169 R HN 0.042 nan 8.270 nan 0.000 0.516 170 I N 0.146 120.763 120.570 0.079 0.000 2.411 170 I HA 0.150 4.322 4.170 0.004 0.000 0.284 170 I C 0.603 176.746 176.117 0.043 0.000 1.012 170 I CA -0.208 61.136 61.300 0.074 0.000 1.119 170 I CB 2.212 40.293 38.000 0.136 0.000 1.261 170 I HN -0.074 nan 8.210 nan 0.000 0.448 171 S N 2.386 118.104 115.700 0.030 0.000 2.414 171 S HA -0.075 4.397 4.470 0.004 0.000 0.227 171 S C 0.612 175.206 174.600 -0.010 0.000 1.022 171 S CA 0.933 59.142 58.200 0.016 0.000 0.958 171 S CB -0.098 63.115 63.200 0.021 0.000 0.797 171 S HN 0.666 nan 8.310 nan 0.000 0.493 172 D N 0.943 121.340 120.400 -0.004 0.000 2.396 172 D HA 0.265 4.907 4.640 0.004 0.000 0.225 172 D C 0.372 176.654 176.300 -0.030 0.000 1.121 172 D CA -0.233 53.765 54.000 -0.003 0.000 0.853 172 D CB 0.533 41.350 40.800 0.029 0.000 1.043 172 D HN -0.139 nan 8.370 nan 0.000 0.500 173 N N 2.656 121.294 118.700 -0.103 0.000 2.453 173 N HA -0.079 4.664 4.740 0.004 0.000 0.183 173 N C 0.860 176.417 175.510 0.078 0.000 1.041 173 N CA 0.588 53.529 53.050 -0.181 0.000 0.900 173 N CB 0.163 38.535 38.487 -0.191 0.000 0.961 173 N HN 0.378 nan 8.380 nan 0.000 0.443 174 N N -0.479 118.274 118.700 0.089 0.000 2.412 174 N HA -0.013 4.730 4.740 0.004 0.000 0.184 174 N C -0.017 175.645 175.510 0.253 0.000 1.101 174 N CA 0.106 53.236 53.050 0.134 0.000 0.881 174 N CB 0.022 38.551 38.487 0.071 0.000 0.969 174 N HN 0.222 nan 8.380 nan 0.000 0.459 175 S N -0.212 115.623 115.700 0.225 0.000 2.603 175 S HA 0.457 4.929 4.470 0.004 0.000 0.268 175 S C 1.450 176.160 174.600 0.183 0.000 1.317 175 S CA -0.285 58.035 58.200 0.200 0.000 1.012 175 S CB 1.812 65.077 63.200 0.108 0.000 0.926 175 S HN 0.168 nan 8.310 nan 0.000 0.539 176 A N 2.121 124.906 122.820 -0.058 0.000 1.972 176 A HA 0.128 4.450 4.320 0.004 0.000 0.219 176 A C 2.366 179.739 177.584 -0.351 0.000 1.169 176 A CA 1.733 53.478 52.037 -0.486 0.000 0.635 176 A CB -1.616 16.901 19.000 -0.806 0.000 0.810 176 A HN 1.349 nan 8.150 nan 0.000 0.446 177 A N -1.598 121.128 122.820 -0.156 0.000 1.902 177 A HA -0.126 4.196 4.320 0.004 0.000 0.217 177 A C 2.150 179.723 177.584 -0.019 0.000 1.181 177 A CA 1.676 53.657 52.037 -0.093 0.000 0.623 177 A CB -0.748 18.237 19.000 -0.025 0.000 0.818 177 A HN 0.687 nan 8.150 nan 0.000 0.443 178 Y N 0.452 120.735 120.300 -0.030 0.000 2.263 178 Y HA 0.041 4.594 4.550 0.005 0.000 0.292 178 Y C 2.633 178.560 175.900 0.046 0.000 1.130 178 Y CA 0.724 58.837 58.100 0.023 0.000 1.179 178 Y CB -0.479 38.018 38.460 0.062 0.000 0.998 178 Y HN 0.316 nan 8.280 nan 0.000 0.532 179 A N 0.700 123.539 122.820 0.032 0.000 1.948 179 A HA -0.228 4.095 4.320 0.004 0.000 0.220 179 A C 2.166 179.699 177.584 -0.084 0.000 1.177 179 A CA 2.010 54.084 52.037 0.061 0.000 0.636 179 A CB -0.471 18.616 19.000 0.144 0.000 0.815 179 A HN 0.383 nan 8.150 nan 0.000 0.449 180 K N -0.294 119.976 120.400 -0.216 0.000 2.283 180 K HA 0.020 4.342 4.320 0.004 0.000 0.202 180 K C 1.539 178.060 176.600 -0.132 0.000 1.048 180 K CA 0.919 57.095 56.287 -0.185 0.000 0.948 180 K CB -0.372 32.009 32.500 -0.197 0.000 0.742 180 K HN 0.591 nan 8.250 nan 0.000 0.458 181 L N 0.189 121.264 121.223 -0.247 0.000 2.513 181 L HA 0.114 4.457 4.340 0.004 0.000 0.222 181 L C 2.407 179.096 176.870 -0.301 0.000 1.096 181 L CA 0.042 54.730 54.840 -0.254 0.000 0.857 181 L CB -0.164 41.719 42.059 -0.293 0.000 1.026 181 L HN 0.055 nan 8.230 nan 0.000 0.469 182 K N 1.205 121.353 120.400 -0.421 0.000 2.044 182 K HA -0.191 4.132 4.320 0.004 0.000 0.210 182 K C -0.523 176.019 176.600 -0.097 0.000 1.049 182 K CA 1.794 57.905 56.287 -0.293 0.000 0.927 182 K CB -0.678 31.749 32.500 -0.122 0.000 0.713 182 K HN 0.165 nan 8.250 nan 0.000 0.443 183 P HA -0.160 nan 4.420 nan 0.000 0.215 183 P C 0.890 178.190 177.300 -0.000 0.000 1.153 183 P CA 1.440 64.512 63.100 -0.046 0.000 0.853 183 P CB -0.063 31.627 31.700 -0.017 0.000 0.788 184 H N 0.309 119.345 119.070 -0.057 0.000 2.389 184 H HA -0.044 4.515 4.556 0.005 0.000 0.299 184 H C 1.757 177.075 175.328 -0.016 0.000 1.081 184 H CA 1.706 57.732 56.048 -0.036 0.000 1.345 184 H CB -0.163 29.575 29.762 -0.039 0.000 1.393 184 H HN -0.168 nan 8.280 nan 0.000 0.520 185 K N 0.043 120.373 120.400 -0.117 0.000 2.057 185 K HA -0.042 4.280 4.320 0.004 0.000 0.206 185 K C 2.316 178.895 176.600 -0.034 0.000 1.050 185 K CA 1.073 57.302 56.287 -0.097 0.000 0.935 185 K CB -0.437 32.096 32.500 0.054 0.000 0.715 185 K HN 0.250 nan 8.250 nan 0.000 0.439 186 V N 2.524 122.425 119.914 -0.022 0.000 2.283 186 V HA -0.193 3.930 4.120 0.004 0.000 0.243 186 V C 1.842 177.906 176.094 -0.050 0.000 1.039 186 V CA 1.602 63.896 62.300 -0.011 0.000 1.016 186 V CB -0.489 31.318 31.823 -0.026 0.000 0.650 186 V HN 0.271 nan 8.190 nan 0.000 0.449 187 N N 1.006 119.659 118.700 -0.078 0.000 2.188 187 N HA -0.096 4.646 4.740 0.004 0.000 0.184 187 N C 1.837 177.301 175.510 -0.077 0.000 1.018 187 N CA 1.525 54.527 53.050 -0.081 0.000 0.858 187 N CB -0.738 37.712 38.487 -0.062 0.000 0.989 187 N HN 0.503 nan 8.380 nan 0.000 0.426 188 G N 0.578 109.305 108.800 -0.122 0.000 2.402 188 G HA2 -0.132 3.831 3.960 0.004 0.000 0.216 188 G HA3 -0.132 3.831 3.960 0.004 0.000 0.216 188 G C 1.663 176.541 174.900 -0.037 0.000 1.162 188 G CA 1.081 46.106 45.100 -0.126 0.000 0.777 188 G HN 0.436 nan 8.290 nan 0.000 0.539 189 A N 0.712 123.546 122.820 0.022 0.000 1.877 189 A HA -0.001 4.321 4.320 0.004 0.000 0.216 189 A C 2.471 180.078 177.584 0.037 0.000 1.186 189 A CA 1.879 53.971 52.037 0.092 0.000 0.620 189 A CB -0.409 18.700 19.000 0.182 0.000 0.822 189 A HN 0.374 nan 8.150 nan 0.000 0.443 190 M N -0.907 118.688 119.600 -0.009 0.000 2.108 190 M HA -0.164 4.319 4.480 0.004 0.000 0.261 190 M C 2.563 178.847 176.300 -0.026 0.000 1.066 190 M CA 1.856 57.135 55.300 -0.036 0.000 1.107 190 M CB -0.352 32.185 32.600 -0.105 0.000 1.356 190 M HN 0.512 nan 8.290 nan 0.000 0.406 191 S N 0.029 115.707 115.700 -0.036 0.000 2.356 191 S HA -0.126 4.346 4.470 0.004 0.000 0.223 191 S C 1.831 176.404 174.600 -0.044 0.000 1.032 191 S CA 1.315 59.503 58.200 -0.020 0.000 1.005 191 S CB -0.252 62.938 63.200 -0.016 0.000 0.867 191 S HN 0.268 nan 8.310 nan 0.000 0.449 192 V N 0.829 120.661 119.914 -0.136 0.000 2.252 192 V HA -0.163 3.960 4.120 0.004 0.000 0.249 192 V C 1.815 177.656 176.094 -0.421 0.000 1.056 192 V CA 1.944 64.048 62.300 -0.328 0.000 1.022 192 V CB -0.800 30.660 31.823 -0.604 0.000 0.641 192 V HN 0.565 nan 8.190 nan 0.000 0.445 193 F N 0.001 119.797 119.950 -0.255 0.000 2.769 193 F HA 0.085 4.614 4.527 0.004 0.000 0.304 193 F C 2.148 177.951 175.800 0.005 0.000 1.158 193 F CA 0.413 58.223 58.000 -0.315 0.000 1.398 193 F CB -0.455 38.227 39.000 -0.530 0.000 1.094 193 F HN 0.004 nan 8.300 nan 0.000 0.553 194 S N -1.547 114.239 115.700 0.145 0.000 2.527 194 S HA -0.086 4.386 4.470 0.004 0.000 0.222 194 S C 0.719 175.471 174.600 0.253 0.000 0.985 194 S CA -0.043 58.251 58.200 0.157 0.000 0.921 194 S CB -0.266 63.011 63.200 0.128 0.000 0.772 194 S HN 0.295 nan 8.310 nan 0.000 0.529 195 D N 1.996 122.565 120.400 0.282 0.000 2.455 195 D HA -0.000 4.642 4.640 0.004 0.000 0.241 195 D C 0.996 177.376 176.300 0.133 0.000 1.138 195 D CA 0.280 54.387 54.000 0.177 0.000 0.877 195 D CB 0.649 41.500 40.800 0.085 0.000 1.187 195 D HN 0.056 nan 8.370 nan 0.000 0.451 196 K N 3.055 123.491 120.400 0.061 0.000 2.160 196 K HA -0.211 4.112 4.320 0.004 0.000 0.206 196 K C 2.095 178.673 176.600 -0.036 0.000 1.047 196 K CA 1.164 57.478 56.287 0.045 0.000 0.930 196 K CB 0.052 32.567 32.500 0.026 0.000 0.720 196 K HN 0.479 nan 8.250 nan 0.000 0.450 197 R N -0.362 120.016 120.500 -0.204 0.000 2.200 197 R HA -0.145 4.197 4.340 0.004 0.000 0.234 197 R C 1.179 177.257 176.300 -0.371 0.000 1.127 197 R CA 1.493 57.379 56.100 -0.357 0.000 0.989 197 R CB -0.397 29.573 30.300 -0.549 0.000 0.869 197 R HN 0.122 nan 8.270 nan 0.000 0.459 198 F N 0.726 120.747 119.950 0.119 0.000 2.743 198 F HA 0.356 4.885 4.527 0.004 0.000 0.297 198 F C 1.694 177.643 175.800 0.249 0.000 1.131 198 F CA 0.441 58.563 58.000 0.203 0.000 1.426 198 F CB 0.063 39.235 39.000 0.286 0.000 1.116 198 F HN 0.285 nan 8.300 nan 0.000 0.583 199 G N 1.181 110.147 108.800 0.278 0.000 2.225 199 G HA2 -0.265 3.697 3.960 0.004 0.000 0.267 199 G HA3 -0.265 3.697 3.960 0.004 0.000 0.267 199 G C 0.032 175.128 174.900 0.326 0.000 1.024 199 G CA 0.202 45.453 45.100 0.251 0.000 0.784 199 G HN 0.188 nan 8.290 nan 0.000 0.507 200 V N 0.448 120.482 119.914 0.199 0.000 2.530 200 V HA 0.275 4.398 4.120 0.004 0.000 0.282 200 V C 1.048 177.084 176.094 -0.097 0.000 1.048 200 V CA 0.194 62.455 62.300 -0.066 0.000 0.997 200 V CB 1.522 33.214 31.823 -0.219 0.000 0.987 200 V HN 0.327 nan 8.190 nan 0.000 0.477 201 D N 2.496 122.787 120.400 -0.181 0.000 2.338 201 D HA 0.125 4.767 4.640 0.004 0.000 0.224 201 D C 0.072 176.123 176.300 -0.415 0.000 0.967 201 D CA 1.000 54.858 54.000 -0.237 0.000 0.896 201 D CB 1.148 41.830 40.800 -0.197 0.000 1.028 201 D HN 0.365 nan 8.370 nan 0.000 0.493 202 V N 1.778 121.309 119.914 -0.639 0.000 2.686 202 V HA 0.305 4.427 4.120 0.004 0.000 0.306 202 V C -0.381 175.399 176.094 -0.522 0.000 1.065 202 V CA -0.746 61.125 62.300 -0.715 0.000 0.894 202 V CB 2.806 33.847 31.823 -1.303 0.000 1.004 202 V HN -0.031 nan 8.190 nan 0.000 0.424 203 L N 4.152 125.215 121.223 -0.267 0.000 2.276 203 L HA 0.534 4.877 4.340 0.004 0.000 0.286 203 L C 0.176 177.032 176.870 -0.022 0.000 1.061 203 L CA -0.214 54.539 54.840 -0.146 0.000 0.807 203 L CB 1.139 43.150 42.059 -0.081 0.000 1.177 203 L HN 0.598 nan 8.230 nan 0.000 0.429 204 K N 4.544 124.947 120.400 0.006 0.000 2.316 204 K HA 0.602 4.924 4.320 0.004 0.000 0.267 204 K C -1.023 175.623 176.600 0.077 0.000 1.025 204 K CA -0.537 55.811 56.287 0.101 0.000 0.896 204 K CB 1.278 33.867 32.500 0.148 0.000 1.124 204 K HN 0.468 nan 8.250 nan 0.000 0.451 205 V N 0.105 120.108 119.914 0.148 0.000 3.160 205 V HA 0.536 4.658 4.120 0.004 0.000 0.310 205 V C -0.727 175.514 176.094 0.245 0.000 1.181 205 V CA -1.101 61.284 62.300 0.141 0.000 1.047 205 V CB 1.705 33.583 31.823 0.091 0.000 1.068 205 V HN 0.791 nan 8.190 nan 0.000 0.441 206 E N 1.035 121.329 120.200 0.157 0.000 2.349 206 E HA 0.496 4.848 4.350 0.004 0.000 0.265 206 E C -0.142 176.512 176.600 0.090 0.000 1.064 206 E CA -0.643 55.829 56.400 0.120 0.000 0.886 206 E CB 1.792 31.527 29.700 0.059 0.000 1.036 206 E HN 0.955 nan 8.360 nan 0.000 0.413 207 V N 0.469 120.310 119.914 -0.120 0.000 2.763 207 V HA 0.029 4.151 4.120 0.004 0.000 0.306 207 V C -1.689 174.212 176.094 -0.322 0.000 1.059 207 V CA -1.011 61.067 62.300 -0.370 0.000 1.138 207 V CB 0.444 32.026 31.823 -0.401 0.000 0.940 207 V HN 0.686 nan 8.190 nan 0.000 0.489 208 P HA 0.047 nan 4.420 nan 0.000 0.233 208 P C 0.386 177.475 177.300 -0.350 0.000 1.167 208 P CA 0.967 63.837 63.100 -0.383 0.000 0.770 208 P CB -0.013 31.415 31.700 -0.453 0.000 0.837 209 V N -3.432 116.198 119.914 -0.472 0.000 3.019 209 V HA 0.585 4.707 4.120 0.004 0.000 0.317 209 V C -0.125 175.829 176.094 -0.233 0.000 1.094 209 V CA -1.433 60.581 62.300 -0.476 0.000 1.000 209 V CB 1.491 32.709 31.823 -1.008 0.000 1.060 209 V HN -0.228 nan 8.190 nan 0.000 0.443 210 N N 2.737 121.440 118.700 0.005 0.000 2.521 210 N HA 0.228 4.970 4.740 0.004 0.000 0.236 210 N C 0.865 176.365 175.510 -0.016 0.000 1.067 210 N CA -0.401 52.686 53.050 0.063 0.000 0.939 210 N CB 0.944 39.560 38.487 0.215 0.000 1.201 210 N HN 0.760 nan 8.380 nan 0.000 0.511 211 M N 1.873 121.367 119.600 -0.176 0.000 2.195 211 M HA -0.140 4.342 4.480 0.004 0.000 0.260 211 M C 1.667 177.868 176.300 -0.166 0.000 1.066 211 M CA 0.915 56.033 55.300 -0.304 0.000 1.089 211 M CB -1.307 31.053 32.600 -0.400 0.000 1.377 211 M HN 0.621 nan 8.290 nan 0.000 0.411 212 A N -1.400 121.326 122.820 -0.157 0.000 2.225 212 A HA -0.143 4.180 4.320 0.004 0.000 0.215 212 A C 0.910 178.439 177.584 -0.092 0.000 1.164 212 A CA 1.111 53.047 52.037 -0.169 0.000 0.710 212 A CB -0.710 18.099 19.000 -0.319 0.000 0.780 212 A HN 0.527 nan 8.150 nan 0.000 0.473 213 Y N -1.498 118.896 120.300 0.156 0.000 2.682 213 Y HA 0.325 4.878 4.550 0.005 0.000 0.251 213 Y C 0.226 176.274 175.900 0.247 0.000 1.172 213 Y CA -1.355 56.856 58.100 0.185 0.000 1.186 213 Y CB -0.139 38.479 38.460 0.264 0.000 1.216 213 Y HN -0.029 nan 8.280 nan 0.000 0.540 214 V N 1.526 121.628 119.914 0.313 0.000 2.509 214 V HA 0.099 4.221 4.120 0.004 0.000 0.284 214 V C 0.488 176.733 176.094 0.252 0.000 1.047 214 V CA -1.393 61.051 62.300 0.239 0.000 0.952 214 V CB 1.594 33.343 31.823 -0.123 0.000 0.988 214 V HN 0.266 nan 8.190 nan 0.000 0.469 215 E N 3.582 123.912 120.200 0.217 0.000 2.585 215 E HA 0.197 4.549 4.350 0.004 0.000 0.252 215 E C 1.058 177.778 176.600 0.199 0.000 0.981 215 E CA 0.906 57.408 56.400 0.171 0.000 0.943 215 E CB 0.012 29.793 29.700 0.135 0.000 0.923 215 E HN 1.087 nan 8.360 nan 0.000 0.486 216 G N 3.824 112.688 108.800 0.107 0.000 2.195 216 G HA2 -0.278 3.684 3.960 0.004 0.000 0.224 216 G HA3 -0.278 3.684 3.960 0.004 0.000 0.224 216 G C 0.315 175.062 174.900 -0.256 0.000 0.990 216 G CA 0.148 45.216 45.100 -0.054 0.000 0.639 216 G HN 0.578 nan 8.290 nan 0.000 0.514 217 F N 0.751 120.685 119.950 -0.026 0.000 2.706 217 F HA 0.522 5.051 4.527 0.003 0.000 0.313 217 F C 1.093 176.884 175.800 -0.014 0.000 1.096 217 F CA 0.747 58.725 58.000 -0.037 0.000 1.219 217 F CB 1.689 40.639 39.000 -0.083 0.000 1.051 217 F HN 0.203 nan 8.300 nan 0.000 0.568 218 T N 0.952 115.589 114.554 0.138 0.000 2.956 218 T HA 0.253 4.605 4.350 0.004 0.000 0.312 218 T C -1.413 173.320 174.700 0.055 0.000 1.151 218 T CA -0.724 61.434 62.100 0.095 0.000 1.024 218 T CB 1.248 70.192 68.868 0.126 0.000 1.140 218 T HN 0.113 nan 8.240 nan 0.000 0.473 219 E N 2.969 123.192 120.200 0.039 0.000 2.115 219 E HA 0.605 4.957 4.350 0.004 0.000 0.282 219 E C 0.404 177.026 176.600 0.037 0.000 0.987 219 E CA -0.596 55.821 56.400 0.027 0.000 0.797 219 E CB 1.007 30.716 29.700 0.015 0.000 1.086 219 E HN 1.086 nan 8.360 nan 0.000 0.397 220 G N 3.331 112.149 108.800 0.030 0.000 2.302 220 G HA2 -0.099 3.864 3.960 0.004 0.000 0.276 220 G HA3 -0.099 3.864 3.960 0.004 0.000 0.276 220 G C -1.261 173.641 174.900 0.004 0.000 1.316 220 G CA -0.481 44.639 45.100 0.032 0.000 0.988 220 G HN 0.664 nan 8.290 nan 0.000 0.479 221 E N -0.615 119.578 120.200 -0.011 0.000 2.465 221 E HA 0.393 4.746 4.350 0.004 0.000 0.260 221 E C -0.402 176.040 176.600 -0.263 0.000 0.980 221 E CA -0.345 55.945 56.400 -0.182 0.000 0.927 221 E CB 1.509 31.077 29.700 -0.221 0.000 0.934 221 E HN 0.459 nan 8.360 nan 0.000 0.459 222 V N 3.835 123.498 119.914 -0.419 0.000 2.444 222 V HA 0.103 4.226 4.120 0.004 0.000 0.294 222 V C 0.085 175.880 176.094 -0.498 0.000 1.022 222 V CA -0.695 61.434 62.300 -0.285 0.000 0.850 222 V CB 1.223 32.996 31.823 -0.083 0.000 0.992 222 V HN 0.765 nan 8.190 nan 0.000 0.426 223 H N 3.348 122.344 119.070 -0.124 0.000 2.885 223 H HA 0.269 4.826 4.556 0.003 0.000 0.260 223 H C -0.658 174.429 175.328 -0.402 0.000 0.985 223 H CA 0.377 56.218 56.048 -0.345 0.000 1.210 223 H CB 0.798 30.219 29.762 -0.568 0.000 1.466 223 H HN 0.586 nan 8.280 nan 0.000 0.493 224 Y N 0.943 121.312 120.300 0.115 0.000 2.462 224 Y HA 0.324 4.876 4.550 0.003 0.000 0.346 224 Y C 0.706 176.654 175.900 0.080 0.000 0.976 224 Y CA -1.264 56.888 58.100 0.088 0.000 1.044 224 Y CB 1.344 39.852 38.460 0.081 0.000 1.230 224 Y HN -0.105 nan 8.280 nan 0.000 0.455 225 S N 0.898 116.740 115.700 0.238 0.000 2.617 225 S HA 0.071 4.544 4.470 0.004 0.000 0.259 225 S C 0.812 175.553 174.600 0.234 0.000 1.301 225 S CA -0.556 57.759 58.200 0.192 0.000 0.984 225 S CB 0.915 64.202 63.200 0.145 0.000 0.954 225 S HN 0.850 nan 8.310 nan 0.000 0.572 226 Q N 0.321 120.264 119.800 0.238 0.000 2.119 226 Q HA -0.090 4.253 4.340 0.004 0.000 0.201 226 Q C 2.521 178.722 176.000 0.334 0.000 0.972 226 Q CA 1.395 57.405 55.803 0.345 0.000 0.847 226 Q CB -0.616 28.347 28.738 0.374 0.000 0.903 226 Q HN 0.916 nan 8.270 nan 0.000 0.433 227 A N 1.207 124.159 122.820 0.221 0.000 1.972 227 A HA -0.217 4.105 4.320 0.004 0.000 0.219 227 A C 1.765 179.455 177.584 0.175 0.000 1.169 227 A CA 1.419 53.558 52.037 0.170 0.000 0.635 227 A CB -0.268 18.805 19.000 0.122 0.000 0.810 227 A HN 0.331 nan 8.150 nan 0.000 0.446 228 E N -0.510 119.806 120.200 0.193 0.000 2.112 228 E HA 0.032 4.384 4.350 0.004 0.000 0.190 228 E C 2.306 179.011 176.600 0.176 0.000 0.979 228 E CA 0.686 57.198 56.400 0.186 0.000 0.814 228 E CB -0.210 29.625 29.700 0.226 0.000 0.762 228 E HN 0.602 nan 8.360 nan 0.000 0.460 229 A N 1.173 124.114 122.820 0.203 0.000 1.930 229 A HA -0.157 4.165 4.320 0.004 0.000 0.217 229 A C 2.137 179.993 177.584 0.452 0.000 1.175 229 A CA 0.941 53.092 52.037 0.190 0.000 0.627 229 A CB -0.535 18.546 19.000 0.135 0.000 0.815 229 A HN 0.135 nan 8.150 nan 0.000 0.443 230 I N -0.723 120.100 120.570 0.423 0.000 2.226 230 I HA -0.259 3.913 4.170 0.004 0.000 0.245 230 I C 2.530 178.778 176.117 0.217 0.000 1.100 230 I CA 1.832 63.286 61.300 0.257 0.000 1.374 230 I CB -0.141 37.917 38.000 0.096 0.000 1.057 230 I HN 0.234 nan 8.210 nan 0.000 0.413 231 K N 1.486 121.985 120.400 0.165 0.000 2.097 231 K HA -0.115 4.208 4.320 0.004 0.000 0.206 231 K C 2.006 178.665 176.600 0.097 0.000 1.049 231 K CA 1.690 58.047 56.287 0.117 0.000 0.933 231 K CB -0.403 32.155 32.500 0.097 0.000 0.717 231 K HN 0.290 nan 8.250 nan 0.000 0.442 232 A N -0.434 122.426 122.820 0.066 0.000 1.902 232 A HA -0.077 4.245 4.320 0.004 0.000 0.217 232 A C 2.073 179.609 177.584 -0.080 0.000 1.181 232 A CA 1.401 53.406 52.037 -0.053 0.000 0.623 232 A CB -0.817 18.068 19.000 -0.191 0.000 0.818 232 A HN 0.334 nan 8.150 nan 0.000 0.443 233 F N 0.115 120.102 119.950 0.062 0.000 2.186 233 F HA -0.150 4.379 4.527 0.003 0.000 0.299 233 F C 2.727 178.587 175.800 0.100 0.000 1.090 233 F CA 1.776 59.835 58.000 0.098 0.000 1.307 233 F CB -0.349 38.722 39.000 0.118 0.000 1.019 233 F HN 0.292 nan 8.300 nan 0.000 0.489 234 Q N -0.151 119.793 119.800 0.240 0.000 2.079 234 Q HA -0.178 4.165 4.340 0.004 0.000 0.200 234 Q C 1.729 177.797 176.000 0.113 0.000 0.974 234 Q CA 1.441 57.340 55.803 0.161 0.000 0.840 234 Q CB -0.195 28.614 28.738 0.118 0.000 0.898 234 Q HN 0.315 nan 8.270 nan 0.000 0.430 235 D N 0.505 120.952 120.400 0.079 0.000 2.117 235 D HA -0.191 4.451 4.640 0.004 0.000 0.197 235 D C 1.777 178.089 176.300 0.020 0.000 0.987 235 D CA 1.036 55.062 54.000 0.044 0.000 0.829 235 D CB -0.147 40.669 40.800 0.027 0.000 0.961 235 D HN 0.259 nan 8.370 nan 0.000 0.460 236 Q N 0.352 120.155 119.800 0.004 0.000 2.061 236 Q HA -0.234 4.108 4.340 0.004 0.000 0.204 236 Q C 1.909 177.881 176.000 -0.048 0.000 0.984 236 Q CA 1.662 57.430 55.803 -0.059 0.000 0.846 236 Q CB 0.051 28.754 28.738 -0.057 0.000 0.902 236 Q HN 0.029 nan 8.270 nan 0.000 0.421 237 E N -0.185 120.080 120.200 0.109 0.000 2.150 237 E HA -0.116 4.236 4.350 0.004 0.000 0.193 237 E C 1.419 178.090 176.600 0.118 0.000 0.985 237 E CA 1.360 57.871 56.400 0.185 0.000 0.814 237 E CB -0.204 29.638 29.700 0.237 0.000 0.752 237 E HN 0.447 nan 8.360 nan 0.000 0.466 238 A N 0.018 122.885 122.820 0.079 0.000 2.123 238 A HA 0.277 4.600 4.320 0.004 0.000 0.214 238 A C 2.226 179.838 177.584 0.048 0.000 1.152 238 A CA 1.037 53.114 52.037 0.067 0.000 0.728 238 A CB -0.406 18.629 19.000 0.059 0.000 0.814 238 A HN 0.324 nan 8.150 nan 0.000 0.464 239 A N -1.174 121.653 122.820 0.011 0.000 2.014 239 A HA 0.267 4.590 4.320 0.004 0.000 0.218 239 A C 1.324 178.913 177.584 0.008 0.000 1.163 239 A CA 1.414 53.445 52.037 -0.010 0.000 0.652 239 A CB -0.219 18.745 19.000 -0.060 0.000 0.808 239 A HN 0.524 nan 8.150 nan 0.000 0.449 240 S N -2.714 112.997 115.700 0.018 0.000 2.618 240 S HA 0.485 4.958 4.470 0.004 0.000 0.277 240 S C 0.458 175.132 174.600 0.123 0.000 1.138 240 S CA -0.043 58.186 58.200 0.048 0.000 0.844 240 S CB 0.788 63.959 63.200 -0.048 0.000 1.127 240 S HN 0.540 nan 8.310 nan 0.000 0.474 241 H N 1.946 121.052 119.070 0.061 0.000 2.740 241 H HA 0.418 4.976 4.556 0.004 0.000 0.265 241 H C 0.186 175.564 175.328 0.082 0.000 0.978 241 H CA -0.221 55.870 56.048 0.072 0.000 1.198 241 H CB -0.285 29.510 29.762 0.055 0.000 1.467 241 H HN 0.299 nan 8.280 nan 0.000 0.511 242 L N 2.990 123.921 121.223 -0.487 0.000 2.452 242 L HA 0.236 4.578 4.340 0.004 0.000 0.267 242 L C -2.018 174.823 176.870 -0.048 0.000 1.188 242 L CA -1.923 52.718 54.840 -0.332 0.000 0.821 242 L CB 0.350 42.206 42.059 -0.337 0.000 1.102 242 L HN 0.028 nan 8.230 nan 0.000 0.470 243 P HA 0.094 nan 4.420 nan 0.000 0.268 243 P C -1.517 175.790 177.300 0.011 0.000 1.205 243 P CA 0.193 63.281 63.100 -0.020 0.000 0.771 243 P CB 0.274 31.951 31.700 -0.039 0.000 0.858 244 Y N 1.419 121.670 120.300 -0.081 0.000 2.553 244 Y HA 0.800 5.352 4.550 0.004 0.000 0.347 244 Y C -0.502 175.351 175.900 -0.078 0.000 1.019 244 Y CA -1.714 56.325 58.100 -0.103 0.000 1.032 244 Y CB 1.296 39.693 38.460 -0.104 0.000 1.284 244 Y HN 0.328 nan 8.280 nan 0.000 0.466 245 I N -0.375 120.231 120.570 0.059 0.000 2.785 245 I HA 0.590 4.762 4.170 0.004 0.000 0.302 245 I C -1.835 174.357 176.117 0.124 0.000 1.069 245 I CA -1.347 59.985 61.300 0.053 0.000 1.045 245 I CB 2.102 40.211 38.000 0.180 0.000 1.236 245 I HN 0.574 nan 8.210 nan 0.000 0.429 246 Y N 4.460 124.911 120.300 0.251 0.000 2.313 246 Y HA 0.542 5.095 4.550 0.004 0.000 0.332 246 Y C 0.116 176.161 175.900 0.242 0.000 1.071 246 Y CA -1.018 57.223 58.100 0.234 0.000 1.169 246 Y CB 1.490 40.054 38.460 0.174 0.000 1.192 246 Y HN 0.528 nan 8.280 nan 0.000 0.487 247 L N 0.345 121.765 121.223 0.328 0.000 2.399 247 L HA 0.560 4.902 4.340 0.004 0.000 0.266 247 L C 0.859 177.713 176.870 -0.027 0.000 1.114 247 L CA -0.113 54.797 54.840 0.118 0.000 0.804 247 L CB 1.111 43.209 42.059 0.064 0.000 1.146 247 L HN 0.565 nan 8.230 nan 0.000 0.451 248 S N 1.106 116.578 115.700 -0.380 0.000 2.503 248 S HA 0.470 4.943 4.470 0.004 0.000 0.217 248 S C 1.211 175.589 174.600 -0.370 0.000 0.999 248 S CA 0.098 57.819 58.200 -0.798 0.000 0.914 248 S CB -0.351 61.978 63.200 -1.451 0.000 0.782 248 S HN 1.645 nan 8.310 nan 0.000 0.520 249 A N 1.426 124.112 122.820 -0.224 0.000 5.382 249 A HA -0.117 4.205 4.320 0.004 0.000 0.307 249 A C 1.576 179.056 177.584 -0.173 0.000 1.937 249 A CA 1.017 52.972 52.037 -0.137 0.000 0.715 249 A CB -2.012 16.942 19.000 -0.076 0.000 1.293 249 A HN 1.433 nan 8.150 nan 0.000 0.374 250 G N -0.696 108.026 108.800 -0.130 0.000 3.088 250 G HA2 0.499 4.461 3.960 0.004 0.000 0.217 250 G HA3 0.499 4.461 3.960 0.004 0.000 0.217 250 G C 0.723 175.540 174.900 -0.139 0.000 1.159 250 G CA 1.497 46.517 45.100 -0.134 0.000 0.760 250 G HN 2.150 nan 8.290 nan 0.000 0.550 251 V N 0.207 120.034 119.914 -0.144 0.000 3.051 251 V HA 0.605 4.727 4.120 0.004 0.000 0.306 251 V C 0.586 176.621 176.094 -0.099 0.000 1.083 251 V CA -0.567 61.675 62.300 -0.096 0.000 1.104 251 V CB 1.030 32.827 31.823 -0.043 0.000 1.027 251 V HN 0.288 nan 8.190 nan 0.000 0.483 252 S N 3.105 118.780 115.700 -0.041 0.000 2.585 252 S HA 0.502 4.975 4.470 0.004 0.000 0.273 252 S C 1.380 175.994 174.600 0.022 0.000 1.339 252 S CA -0.072 58.114 58.200 -0.023 0.000 1.028 252 S CB 1.049 64.252 63.200 0.004 0.000 0.906 252 S HN 1.879 nan 8.310 nan 0.000 0.528 253 A N 1.965 124.795 122.820 0.017 0.000 1.917 253 A HA -0.176 4.146 4.320 0.004 0.000 0.219 253 A C 2.140 179.789 177.584 0.108 0.000 1.182 253 A CA 2.212 54.290 52.037 0.068 0.000 0.633 253 A CB -1.029 17.988 19.000 0.027 0.000 0.819 253 A HN 0.858 nan 8.150 nan 0.000 0.448 254 K N -0.576 119.869 120.400 0.076 0.000 2.002 254 K HA -0.085 4.238 4.320 0.004 0.000 0.209 254 K C 1.774 178.443 176.600 0.116 0.000 1.048 254 K CA 1.568 57.904 56.287 0.082 0.000 0.930 254 K CB -0.604 31.930 32.500 0.057 0.000 0.714 254 K HN 0.343 nan 8.250 nan 0.000 0.438 255 L N 0.059 121.352 121.223 0.118 0.000 2.141 255 L HA 0.001 4.344 4.340 0.004 0.000 0.209 255 L C 1.984 178.947 176.870 0.156 0.000 1.094 255 L CA 1.479 56.403 54.840 0.140 0.000 0.763 255 L CB -0.711 41.409 42.059 0.101 0.000 0.908 255 L HN 0.217 nan 8.230 nan 0.000 0.437 256 F N 0.508 120.449 119.950 -0.016 0.000 2.069 256 F HA -0.263 4.266 4.527 0.004 0.000 0.298 256 F C 2.505 178.291 175.800 -0.022 0.000 1.113 256 F CA 2.077 60.052 58.000 -0.042 0.000 1.214 256 F CB -0.583 38.386 39.000 -0.051 0.000 0.978 256 F HN 0.225 nan 8.300 nan 0.000 0.474 257 Q N -0.119 119.677 119.800 -0.006 0.000 2.096 257 Q HA -0.246 4.097 4.340 0.004 0.000 0.204 257 Q C 2.135 178.152 176.000 0.029 0.000 0.982 257 Q CA 2.199 57.957 55.803 -0.075 0.000 0.850 257 Q CB -0.374 28.391 28.738 0.045 0.000 0.901 257 Q HN 0.536 nan 8.270 nan 0.000 0.422 258 E N -0.359 119.939 120.200 0.163 0.000 2.153 258 E HA -0.148 4.204 4.350 0.004 0.000 0.194 258 E C 1.973 178.726 176.600 0.255 0.000 0.988 258 E CA 1.436 58.024 56.400 0.313 0.000 0.811 258 E CB 0.038 29.966 29.700 0.380 0.000 0.746 258 E HN 0.332 nan 8.360 nan 0.000 0.466 259 T N 1.549 116.112 114.554 0.016 0.000 2.708 259 T HA -0.121 4.232 4.350 0.004 0.000 0.266 259 T C 1.945 176.508 174.700 -0.228 0.000 1.037 259 T CA 0.810 62.815 62.100 -0.158 0.000 1.146 259 T CB -0.174 68.557 68.868 -0.228 0.000 0.865 259 T HN 0.105 nan 8.240 nan 0.000 0.435 260 L N -0.575 120.438 121.223 -0.351 0.000 2.046 260 L HA -0.117 4.226 4.340 0.004 0.000 0.208 260 L C 2.487 179.294 176.870 -0.105 0.000 1.077 260 L CA 1.597 56.221 54.840 -0.361 0.000 0.747 260 L CB -0.755 41.050 42.059 -0.424 0.000 0.896 260 L HN 0.246 nan 8.230 nan 0.000 0.432 261 Y N -0.792 119.516 120.300 0.012 0.000 2.145 261 Y HA -0.286 4.266 4.550 0.004 0.000 0.286 261 Y C 2.462 178.382 175.900 0.034 0.000 1.145 261 Y CA 1.646 59.776 58.100 0.050 0.000 1.148 261 Y CB -0.786 37.714 38.460 0.066 0.000 0.981 261 Y HN 0.007 nan 8.280 nan 0.000 0.507 262 F N 0.078 120.069 119.950 0.068 0.000 2.102 262 F HA -0.216 4.312 4.527 0.002 0.000 0.298 262 F C 2.358 177.952 175.800 -0.343 0.000 1.105 262 F CA 1.387 59.345 58.000 -0.070 0.000 1.239 262 F CB -0.585 38.377 39.000 -0.063 0.000 0.991 262 F HN -0.011 nan 8.300 nan 0.000 0.474 263 A N 0.289 122.850 122.820 -0.431 0.000 1.908 263 A HA -0.134 4.188 4.320 0.004 0.000 0.218 263 A C 2.383 179.860 177.584 -0.179 0.000 1.181 263 A CA 1.973 53.562 52.037 -0.747 0.000 0.627 263 A CB -1.584 17.080 19.000 -0.559 0.000 0.818 263 A HN 0.500 nan 8.150 nan 0.000 0.445 264 A N -0.329 122.525 122.820 0.057 0.000 1.930 264 A HA 0.212 4.534 4.320 0.004 0.000 0.217 264 A C 2.488 180.055 177.584 -0.029 0.000 1.175 264 A CA 1.929 54.022 52.037 0.093 0.000 0.627 264 A CB -0.963 18.099 19.000 0.105 0.000 0.815 264 A HN 1.075 nan 8.150 nan 0.000 0.443 265 A N -0.138 122.623 122.820 -0.100 0.000 1.933 265 A HA 0.164 4.486 4.320 0.004 0.000 0.218 265 A C 2.398 179.862 177.584 -0.201 0.000 1.175 265 A CA 1.944 53.891 52.037 -0.150 0.000 0.628 265 A CB -0.828 18.054 19.000 -0.197 0.000 0.814 265 A HN 1.053 nan 8.150 nan 0.000 0.444 266 A N -2.166 120.472 122.820 -0.304 0.000 2.066 266 A HA 0.372 4.695 4.320 0.004 0.000 0.218 266 A C 1.842 179.403 177.584 -0.038 0.000 1.157 266 A CA 1.574 53.481 52.037 -0.216 0.000 0.670 266 A CB -0.631 18.212 19.000 -0.262 0.000 0.804 266 A HN 1.851 nan 8.150 nan 0.000 0.453 267 G N -2.718 106.078 108.800 -0.008 0.000 2.175 267 G HA2 0.214 4.176 3.960 0.004 0.000 0.182 267 G HA3 0.214 4.176 3.960 0.004 0.000 0.182 267 G C 0.291 175.268 174.900 0.127 0.000 1.003 267 G CA 0.043 45.173 45.100 0.050 0.000 0.666 267 G HN 1.438 nan 8.290 nan 0.000 0.506 268 A N 0.185 123.125 122.820 0.200 0.000 2.450 268 A HA 0.641 4.963 4.320 0.004 0.000 0.255 268 A C 0.541 178.294 177.584 0.281 0.000 1.096 268 A CA 0.472 52.737 52.037 0.380 0.000 0.778 268 A CB 0.270 19.639 19.000 0.615 0.000 1.031 268 A HN 0.436 nan 8.150 nan 0.000 0.494 269 Q N 2.061 121.975 119.800 0.190 0.000 2.706 269 Q HA 0.348 4.690 4.340 0.004 0.000 0.250 269 Q C -1.138 174.646 176.000 -0.359 0.000 1.120 269 Q CA -0.193 55.556 55.803 -0.091 0.000 0.972 269 Q CB 0.389 29.096 28.738 -0.052 0.000 1.173 269 Q HN 0.746 nan 8.270 nan 0.000 0.522 270 F N -2.023 117.640 119.950 -0.479 0.000 2.384 270 F HA 0.444 4.974 4.527 0.004 0.000 0.338 270 F C 0.796 176.343 175.800 -0.422 0.000 1.103 270 F CA -0.749 56.769 58.000 -0.804 0.000 1.157 270 F CB 1.073 39.598 39.000 -0.792 0.000 1.167 270 F HN -0.053 nan 8.300 nan 0.000 0.529 271 S N 1.775 117.306 115.700 -0.282 0.000 2.597 271 S HA 0.566 5.038 4.470 0.004 0.000 0.224 271 S C 0.541 175.165 174.600 0.040 0.000 0.955 271 S CA 0.157 58.289 58.200 -0.114 0.000 0.933 271 S CB -0.524 62.711 63.200 0.059 0.000 0.788 271 S HN 1.303 nan 8.310 nan 0.000 0.488 272 G N 0.620 109.500 108.800 0.134 0.000 2.339 272 G HA2 0.292 4.254 3.960 0.004 0.000 0.275 272 G HA3 0.292 4.254 3.960 0.004 0.000 0.275 272 G C -1.456 173.637 174.900 0.322 0.000 1.323 272 G CA -0.223 45.020 45.100 0.238 0.000 0.927 272 G HN 0.809 nan 8.290 nan 0.000 0.486 273 V N -3.107 116.988 119.914 0.301 0.000 3.114 273 V HA 0.881 5.004 4.120 0.004 0.000 0.308 273 V C -1.291 174.965 176.094 0.270 0.000 1.168 273 V CA -1.202 61.308 62.300 0.349 0.000 1.015 273 V CB 2.018 34.137 31.823 0.494 0.000 1.050 273 V HN 1.307 nan 8.190 nan 0.000 0.433 274 L N 3.181 124.546 121.223 0.237 0.000 2.356 274 L HA 0.620 4.962 4.340 0.004 0.000 0.264 274 L C -0.421 176.500 176.870 0.085 0.000 1.029 274 L CA -0.284 54.649 54.840 0.154 0.000 0.897 274 L CB 0.330 42.469 42.059 0.132 0.000 1.256 274 L HN 1.078 nan 8.230 nan 0.000 0.444 275 C N 3.542 122.887 119.300 0.074 0.000 2.281 275 C HA 0.839 5.302 4.460 0.004 0.000 0.325 275 C C 1.127 176.085 174.990 -0.052 0.000 1.282 275 C CA 0.134 59.111 59.018 -0.069 0.000 1.640 275 C CB 0.179 27.934 27.740 0.025 0.000 2.288 275 C HN 0.982 nan 8.230 nan 0.000 0.507 276 G N 4.071 112.761 108.800 -0.184 0.000 2.487 276 G HA2 0.175 4.138 3.960 0.004 0.000 0.212 276 G HA3 0.175 4.138 3.960 0.004 0.000 0.212 276 G C 1.299 175.647 174.900 -0.920 0.000 1.988 276 G CA -0.227 44.763 45.100 -0.184 0.000 0.724 276 G HN 0.676 nan 8.290 nan 0.000 0.755 277 R N 0.654 120.575 120.500 -0.964 0.000 2.103 277 R HA -0.091 4.251 4.340 0.004 0.000 0.242 277 R C 2.875 178.666 176.300 -0.848 0.000 1.142 277 R CA 1.477 56.819 56.100 -1.264 0.000 0.960 277 R CB -0.503 29.381 30.300 -0.693 0.000 0.858 277 R HN 0.348 nan 8.270 nan 0.000 0.439 278 A N 0.321 122.821 122.820 -0.533 0.000 1.958 278 A HA -0.222 4.101 4.320 0.004 0.000 0.221 278 A C 2.154 179.606 177.584 -0.219 0.000 1.178 278 A CA 2.246 54.100 52.037 -0.306 0.000 0.642 278 A CB -0.787 18.070 19.000 -0.239 0.000 0.816 278 A HN 0.342 nan 8.150 nan 0.000 0.453 279 T N -1.125 113.264 114.554 -0.274 0.000 2.770 279 T HA -0.070 4.283 4.350 0.004 0.000 0.258 279 T C 1.550 176.311 174.700 0.101 0.000 1.039 279 T CA 1.165 63.222 62.100 -0.071 0.000 1.143 279 T CB -0.274 68.594 68.868 0.001 0.000 0.866 279 T HN 0.941 nan 8.240 nan 0.000 0.428 280 W N 0.572 121.883 121.300 0.018 0.000 2.998 280 W HA 0.651 5.314 4.660 0.005 0.000 0.336 280 W C 1.813 178.227 176.519 -0.175 0.000 1.112 280 W CA 0.174 57.519 57.345 -0.000 0.000 1.682 280 W CB -0.489 28.828 29.460 -0.238 0.000 1.065 280 W HN 0.182 nan 8.180 nan 0.000 0.570 281 A N 2.630 125.255 122.820 -0.326 0.000 1.927 281 A HA -0.130 4.192 4.320 0.004 0.000 0.220 281 A C 2.313 179.772 177.584 -0.209 0.000 1.185 281 A CA 2.696 54.571 52.037 -0.269 0.000 0.639 281 A CB -1.547 17.241 19.000 -0.353 0.000 0.820 281 A HN 0.378 nan 8.150 nan 0.000 0.451 282 G N -0.473 108.134 108.800 -0.321 0.000 2.509 282 G HA2 -0.092 3.870 3.960 0.004 0.000 0.218 282 G HA3 -0.092 3.870 3.960 0.004 0.000 0.218 282 G C 1.762 175.848 174.900 -1.357 0.000 1.124 282 G CA 1.497 46.227 45.100 -0.615 0.000 0.776 282 G HN 0.891 nan 8.290 nan 0.000 0.547 283 S N -0.046 114.798 115.700 -1.428 0.000 2.461 283 S HA -0.004 4.468 4.470 0.004 0.000 0.228 283 S C 2.202 176.576 174.600 -0.375 0.000 1.005 283 S CA 0.934 58.570 58.200 -0.940 0.000 0.942 283 S CB -0.082 62.880 63.200 -0.398 0.000 0.776 283 S HN 0.080 nan 8.310 nan 0.000 0.514 284 V N 3.626 123.396 119.914 -0.240 0.000 2.237 284 V HA -0.075 4.048 4.120 0.004 0.000 0.245 284 V C -0.117 175.850 176.094 -0.212 0.000 1.046 284 V CA 2.010 64.266 62.300 -0.075 0.000 1.007 284 V CB -1.715 30.138 31.823 0.050 0.000 0.638 284 V HN 0.413 nan 8.190 nan 0.000 0.445 285 P HA -0.094 nan 4.420 nan 0.000 0.216 285 P C 1.930 179.016 177.300 -0.356 0.000 1.153 285 P CA 1.423 64.092 63.100 -0.719 0.000 0.848 285 P CB -0.157 31.053 31.700 -0.816 0.000 0.787 286 V N -0.622 119.114 119.914 -0.297 0.000 2.332 286 V HA -0.262 3.860 4.120 0.004 0.000 0.248 286 V C 2.641 178.700 176.094 -0.058 0.000 1.055 286 V CA 1.938 64.137 62.300 -0.167 0.000 1.038 286 V CB -1.636 30.071 31.823 -0.192 0.000 0.651 286 V HN -0.003 nan 8.190 nan 0.000 0.450 287 Y N 0.528 120.735 120.300 -0.155 0.000 2.200 287 Y HA -0.178 4.374 4.550 0.004 0.000 0.290 287 Y C 2.319 178.178 175.900 -0.068 0.000 1.137 287 Y CA 1.420 59.469 58.100 -0.085 0.000 1.163 287 Y CB -0.164 38.253 38.460 -0.072 0.000 0.988 287 Y HN 0.106 nan 8.280 nan 0.000 0.518 288 I N 0.159 120.557 120.570 -0.285 0.000 2.202 288 I HA -0.231 3.941 4.170 0.004 0.000 0.242 288 I C 2.483 178.464 176.117 -0.228 0.000 1.091 288 I CA 2.113 63.218 61.300 -0.326 0.000 1.368 288 I CB -1.892 36.033 38.000 -0.125 0.000 1.058 288 I HN 0.438 nan 8.210 nan 0.000 0.410 289 T N -1.508 112.953 114.554 -0.155 0.000 2.937 289 T HA 0.003 4.355 4.350 0.004 0.000 0.260 289 T C 1.635 176.284 174.700 -0.084 0.000 1.051 289 T CA 0.573 62.616 62.100 -0.095 0.000 1.141 289 T CB 0.064 68.896 68.868 -0.061 0.000 0.879 289 T HN 0.167 nan 8.240 nan 0.000 0.459 290 K N 1.028 121.380 120.400 -0.081 0.000 2.380 290 K HA 0.439 4.761 4.320 0.004 0.000 0.198 290 K C 1.287 177.869 176.600 -0.031 0.000 1.070 290 K CA 0.533 56.797 56.287 -0.038 0.000 1.040 290 K CB 0.958 33.455 32.500 -0.006 0.000 0.903 290 K HN 0.608 nan 8.250 nan 0.000 0.549 291 G N 2.008 110.763 108.800 -0.074 0.000 2.660 291 G HA2 -0.275 3.687 3.960 0.004 0.000 0.247 291 G HA3 -0.275 3.687 3.960 0.004 0.000 0.247 291 G C 0.471 175.470 174.900 0.164 0.000 1.328 291 G CA 0.059 45.132 45.100 -0.045 0.000 0.884 291 G HN 0.130 nan 8.290 nan 0.000 0.531 292 E N -0.823 119.511 120.200 0.223 0.000 2.023 292 E HA -0.178 4.174 4.350 0.004 0.000 0.196 292 E C 1.990 178.686 176.600 0.161 0.000 1.003 292 E CA 1.893 58.451 56.400 0.264 0.000 0.809 292 E CB -0.117 29.696 29.700 0.187 0.000 0.755 292 E HN 0.485 nan 8.360 nan 0.000 0.449 293 D N 0.157 120.624 120.400 0.112 0.000 2.144 293 D HA -0.153 4.490 4.640 0.004 0.000 0.199 293 D C 1.861 178.223 176.300 0.104 0.000 0.984 293 D CA 0.810 54.864 54.000 0.090 0.000 0.834 293 D CB -0.165 40.674 40.800 0.066 0.000 0.955 293 D HN 0.175 nan 8.370 nan 0.000 0.465 294 E N 0.482 120.748 120.200 0.110 0.000 2.107 294 E HA -0.034 4.318 4.350 0.004 0.000 0.191 294 E C 2.104 178.806 176.600 0.170 0.000 0.982 294 E CA 0.694 57.166 56.400 0.121 0.000 0.809 294 E CB -0.245 29.509 29.700 0.090 0.000 0.756 294 E HN 0.209 nan 8.360 nan 0.000 0.459 295 A N 1.399 124.322 122.820 0.171 0.000 1.933 295 A HA -0.209 4.114 4.320 0.004 0.000 0.218 295 A C 2.222 179.941 177.584 0.225 0.000 1.175 295 A CA 1.683 53.831 52.037 0.185 0.000 0.628 295 A CB -0.481 18.620 19.000 0.167 0.000 0.814 295 A HN 0.117 nan 8.150 nan 0.000 0.444 296 R N -0.113 120.487 120.500 0.166 0.000 2.081 296 R HA -0.128 4.214 4.340 0.004 0.000 0.235 296 R C 2.084 178.482 176.300 0.162 0.000 1.131 296 R CA 1.752 57.940 56.100 0.146 0.000 0.960 296 R CB -0.216 30.142 30.300 0.097 0.000 0.856 296 R HN 0.513 nan 8.270 nan 0.000 0.436 297 K N -0.847 119.647 120.400 0.157 0.000 2.097 297 K HA -0.216 4.106 4.320 0.004 0.000 0.206 297 K C 1.792 178.493 176.600 0.168 0.000 1.049 297 K CA 1.607 57.974 56.287 0.133 0.000 0.933 297 K CB -0.290 32.278 32.500 0.114 0.000 0.717 297 K HN 0.327 nan 8.250 nan 0.000 0.442 298 W N 1.868 123.202 121.300 0.056 0.000 2.358 298 W HA -0.150 4.512 4.660 0.004 0.000 0.303 298 W C 1.605 178.170 176.519 0.076 0.000 1.208 298 W CA 1.148 58.529 57.345 0.060 0.000 1.274 298 W CB -0.166 29.328 29.460 0.056 0.000 1.138 298 W HN -0.084 nan 8.180 nan 0.000 0.515 299 L N -0.367 121.119 121.223 0.439 0.000 2.046 299 L HA -0.285 4.057 4.340 0.004 0.000 0.208 299 L C 2.392 179.334 176.870 0.119 0.000 1.077 299 L CA 1.402 56.427 54.840 0.309 0.000 0.747 299 L CB -1.131 41.126 42.059 0.330 0.000 0.896 299 L HN 0.014 nan 8.230 nan 0.000 0.432 300 C N -0.934 118.429 119.300 0.105 0.000 2.449 300 C HA -0.066 4.397 4.460 0.004 0.000 0.283 300 C C 2.515 177.504 174.990 -0.001 0.000 1.453 300 C CA 1.183 60.240 59.018 0.065 0.000 1.779 300 C CB -1.270 26.497 27.740 0.044 0.000 1.779 300 C HN 0.722 nan 8.230 nan 0.000 0.546 301 T N -2.037 112.475 114.554 -0.070 0.000 3.518 301 T HA 0.113 4.465 4.350 0.004 0.000 0.211 301 T C 1.444 175.997 174.700 -0.246 0.000 0.940 301 T CA 0.377 62.410 62.100 -0.111 0.000 1.307 301 T CB -0.258 68.542 68.868 -0.113 0.000 1.392 301 T HN 0.122 nan 8.240 nan 0.000 0.382 302 E N 1.703 121.552 120.200 -0.586 0.000 2.077 302 E HA 0.117 4.469 4.350 0.004 0.000 0.193 302 E C 2.263 178.334 176.600 -0.882 0.000 0.989 302 E CA 1.649 57.544 56.400 -0.842 0.000 0.800 302 E CB -1.059 27.795 29.700 -1.410 0.000 0.746 302 E HN 0.656 nan 8.360 nan 0.000 0.452 303 G N -0.067 108.088 108.800 -1.074 0.000 2.421 303 G HA2 -0.293 3.669 3.960 0.004 0.000 0.216 303 G HA3 -0.293 3.669 3.960 0.004 0.000 0.216 303 G C 1.522 176.322 174.900 -0.166 0.000 1.171 303 G CA 0.742 45.568 45.100 -0.456 0.000 0.775 303 G HN 0.352 nan 8.290 nan 0.000 0.543 304 F N 1.279 121.079 119.950 -0.251 0.000 2.126 304 F HA -0.096 4.434 4.527 0.004 0.000 0.299 304 F C 2.815 178.445 175.800 -0.283 0.000 1.096 304 F CA 2.129 59.950 58.000 -0.298 0.000 1.255 304 F CB -0.339 38.445 39.000 -0.360 0.000 0.997 304 F HN 0.188 nan 8.300 nan 0.000 0.479 305 Q N 0.224 119.753 119.800 -0.452 0.000 2.061 305 Q HA -0.246 4.097 4.340 0.004 0.000 0.204 305 Q C 2.040 177.802 176.000 -0.396 0.000 0.984 305 Q CA 1.775 57.299 55.803 -0.466 0.000 0.846 305 Q CB -0.357 28.235 28.738 -0.243 0.000 0.902 305 Q HN 0.474 nan 8.270 nan 0.000 0.421 306 N N 0.703 119.233 118.700 -0.284 0.000 2.069 306 N HA -0.179 4.564 4.740 0.004 0.000 0.191 306 N C 1.754 177.164 175.510 -0.167 0.000 1.031 306 N CA 1.097 54.046 53.050 -0.168 0.000 0.852 306 N CB -0.315 38.119 38.487 -0.089 0.000 1.018 306 N HN 0.256 nan 8.380 nan 0.000 0.423 307 I N 0.643 121.085 120.570 -0.213 0.000 2.353 307 I HA -0.224 3.948 4.170 0.004 0.000 0.248 307 I C 1.838 177.810 176.117 -0.241 0.000 1.119 307 I CA 1.167 62.381 61.300 -0.144 0.000 1.417 307 I CB -0.018 37.965 38.000 -0.028 0.000 1.078 307 I HN -0.005 nan 8.210 nan 0.000 0.421 308 D N 0.512 120.586 120.400 -0.543 0.000 2.117 308 D HA -0.219 4.423 4.640 0.004 0.000 0.198 308 D C 2.052 178.184 176.300 -0.279 0.000 0.982 308 D CA 1.417 55.086 54.000 -0.552 0.000 0.828 308 D CB 0.097 40.208 40.800 -1.149 0.000 0.967 308 D HN 0.365 nan 8.370 nan 0.000 0.464 309 E N -0.364 119.686 120.200 -0.249 0.000 2.051 309 E HA -0.170 4.183 4.350 0.004 0.000 0.192 309 E C 2.121 178.683 176.600 -0.062 0.000 0.991 309 E CA 0.661 56.989 56.400 -0.119 0.000 0.799 309 E CB -0.192 29.452 29.700 -0.094 0.000 0.748 309 E HN 0.264 nan 8.360 nan 0.000 0.449 310 L N 2.015 123.208 121.223 -0.050 0.000 2.013 310 L HA -0.229 4.113 4.340 0.004 0.000 0.212 310 L C 1.671 178.540 176.870 -0.001 0.000 1.073 310 L CA 1.813 56.656 54.840 0.004 0.000 0.753 310 L CB -0.518 41.582 42.059 0.070 0.000 0.890 310 L HN 0.021 nan 8.230 nan 0.000 0.432 311 N N -0.268 118.428 118.700 -0.007 0.000 2.149 311 N HA -0.213 4.529 4.740 0.004 0.000 0.188 311 N C 2.009 177.521 175.510 0.004 0.000 1.019 311 N CA 1.341 54.401 53.050 0.017 0.000 0.857 311 N CB -0.442 38.062 38.487 0.029 0.000 0.997 311 N HN 0.416 nan 8.380 nan 0.000 0.426 312 R N 0.983 121.474 120.500 -0.015 0.000 2.070 312 R HA -0.072 4.270 4.340 0.004 0.000 0.233 312 R C 1.921 178.214 176.300 -0.011 0.000 1.137 312 R CA 1.186 57.286 56.100 -0.000 0.000 0.945 312 R CB -0.324 29.979 30.300 0.005 0.000 0.845 312 R HN 0.015 nan 8.270 nan 0.000 0.430 313 V N 1.690 121.572 119.914 -0.054 0.000 2.343 313 V HA -0.267 3.855 4.120 0.004 0.000 0.247 313 V C 2.534 178.514 176.094 -0.189 0.000 1.051 313 V CA 1.662 63.836 62.300 -0.210 0.000 1.036 313 V CB -0.483 31.144 31.823 -0.327 0.000 0.654 313 V HN 0.341 nan 8.190 nan 0.000 0.451 314 L N -0.160 121.016 121.223 -0.079 0.000 2.013 314 L HA -0.278 4.064 4.340 0.004 0.000 0.212 314 L C 2.682 179.519 176.870 -0.055 0.000 1.073 314 L CA 2.267 57.095 54.840 -0.020 0.000 0.753 314 L CB -0.539 41.545 42.059 0.042 0.000 0.890 314 L HN 0.443 nan 8.230 nan 0.000 0.432 315 E N 0.009 120.189 120.200 -0.033 0.000 2.118 315 E HA -0.270 4.083 4.350 0.004 0.000 0.195 315 E C 1.916 178.486 176.600 -0.050 0.000 0.992 315 E CA 1.549 57.929 56.400 -0.033 0.000 0.804 315 E CB 0.105 29.805 29.700 0.000 0.000 0.741 315 E HN 0.534 nan 8.360 nan 0.000 0.458 316 E N -1.114 119.060 120.200 -0.043 0.000 2.230 316 E HA -0.073 4.279 4.350 0.004 0.000 0.192 316 E C 1.852 178.417 176.600 -0.059 0.000 0.987 316 E CA 1.439 57.831 56.400 -0.014 0.000 0.841 316 E CB 0.340 30.095 29.700 0.092 0.000 0.783 316 E HN 0.387 nan 8.360 nan 0.000 0.481 317 T N -1.978 112.498 114.554 -0.130 0.000 2.999 317 T HA 0.353 4.705 4.350 0.004 0.000 0.247 317 T C 0.892 175.335 174.700 -0.428 0.000 1.012 317 T CA 0.009 62.017 62.100 -0.152 0.000 1.048 317 T CB 0.243 69.090 68.868 -0.036 0.000 1.020 317 T HN 0.064 nan 8.240 nan 0.000 0.478 318 A N 1.718 124.225 122.820 -0.521 0.000 2.351 318 A HA 0.641 4.964 4.320 0.004 0.000 0.257 318 A C 0.122 177.373 177.584 -0.555 0.000 1.087 318 A CA -0.506 51.012 52.037 -0.865 0.000 0.798 318 A CB 0.270 18.973 19.000 -0.495 0.000 1.033 318 A HN 0.394 nan 8.150 nan 0.000 0.488 319 S N 3.087 118.444 115.700 -0.572 0.000 2.433 319 S HA 0.527 4.999 4.470 0.004 0.000 0.310 319 S C -2.696 171.734 174.600 -0.283 0.000 1.097 319 S CA -1.021 56.971 58.200 -0.347 0.000 1.103 319 S CB 1.139 64.165 63.200 -0.289 0.000 0.992 319 S HN 0.562 nan 8.310 nan 0.000 0.469 320 P HA -0.001 nan 4.420 nan 0.000 0.266 320 P C 1.073 178.221 177.300 -0.253 0.000 1.195 320 P CA -0.345 62.555 63.100 -0.334 0.000 0.768 320 P CB 0.259 31.727 31.700 -0.386 0.000 0.838 321 W N 2.205 123.446 121.300 -0.098 0.000 2.611 321 W HA -0.106 4.556 4.660 0.003 0.000 0.251 321 W C 0.633 177.120 176.519 -0.054 0.000 1.265 321 W CA 1.129 58.424 57.345 -0.083 0.000 1.295 321 W CB -2.161 27.256 29.460 -0.072 0.000 1.129 321 W HN 0.281 nan 8.180 nan 0.000 0.630 322 T N -1.147 113.236 114.554 -0.286 0.000 3.007 322 T HA -0.157 4.195 4.350 0.004 0.000 0.270 322 T C 1.290 175.964 174.700 -0.043 0.000 1.107 322 T CA 1.455 63.455 62.100 -0.167 0.000 1.118 322 T CB -0.420 68.213 68.868 -0.392 0.000 0.889 322 T HN 0.291 nan 8.240 nan 0.000 0.506 323 E N 0.729 120.895 120.200 -0.057 0.000 2.358 323 E HA 0.058 4.410 4.350 0.004 0.000 0.195 323 E C 2.026 178.645 176.600 0.033 0.000 1.010 323 E CA 0.551 56.935 56.400 -0.026 0.000 0.856 323 E CB 0.140 29.804 29.700 -0.060 0.000 0.795 323 E HN 0.534 nan 8.360 nan 0.000 0.504 324 K N 0.210 120.658 120.400 0.081 0.000 2.424 324 K HA 0.114 4.437 4.320 0.004 0.000 0.198 324 K C 0.498 177.178 176.600 0.133 0.000 1.190 324 K CA -0.168 56.181 56.287 0.103 0.000 0.935 324 K CB 0.441 32.996 32.500 0.092 0.000 1.087 324 K HN 0.012 nan 8.250 nan 0.000 0.524 325 I N 0.949 121.625 120.570 0.178 0.000 2.648 325 I HA 0.084 4.257 4.170 0.004 0.000 0.284 325 I C -0.401 175.793 176.117 0.129 0.000 1.153 325 I CA 0.024 61.419 61.300 0.159 0.000 1.426 325 I CB 0.021 38.146 38.000 0.208 0.000 1.381 325 I HN -0.126 nan 8.210 nan 0.000 0.571 326 L N 5.924 127.212 121.223 0.109 0.000 2.257 326 L HA 0.453 4.796 4.340 0.004 0.000 0.290 326 L C 0.388 177.286 176.870 0.047 0.000 1.044 326 L CA -0.460 54.433 54.840 0.088 0.000 0.810 326 L CB 0.364 42.488 42.059 0.107 0.000 1.193 326 L HN 0.652 nan 8.230 nan 0.000 0.425 327 E N 1.170 121.362 120.200 -0.012 0.000 2.398 327 E HA 0.064 4.416 4.350 0.004 0.000 0.263 327 E C -0.708 175.763 176.600 -0.215 0.000 1.046 327 E CA -0.185 56.140 56.400 -0.125 0.000 0.908 327 E CB 0.759 30.315 29.700 -0.240 0.000 0.963 327 E HN 0.409 nan 8.360 nan 0.000 0.431 328 H N 1.805 120.741 119.070 -0.224 0.000 2.481 328 H HA 0.178 4.737 4.556 0.004 0.000 0.339 328 H C -0.332 174.809 175.328 -0.311 0.000 1.131 328 H CA -0.275 55.661 56.048 -0.185 0.000 1.301 328 H CB 0.612 30.345 29.762 -0.047 0.000 1.476 328 H HN 0.434 nan 8.280 nan 0.000 0.529 329 H N 0.000 118.827 119.070 -0.405 0.000 2.539 329 H HA 0.000 4.558 4.556 0.004 0.000 0.296 329 H CA 0.000 55.943 56.048 -0.176 0.000 1.023 329 H CB 0.000 29.668 29.762 -0.157 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496