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 2ci5_1_A DATA FIRST_RESID 9 DATA SEQUENCE FGRATHVVVR ALPESLAQQA LRRTKGDEVD FARAERQHQL YVGVLGSKLG DATA SEQUENCE LQVVQLPADE SLPDCVFVED VAVVCEETAL ITRPGAPSRR KEADMMKEAL DATA SEQUENCE EKLQLNIVEM KDENATLDGG DVLFTGREFF VGLSKRTNQR GAEILADTFK DATA SEQUENCE DYAVSTVPVV DALHLKSFCS MAGPNLIAIG SSESAQKALK IMQQMSDHRY DATA SEQUENCE DKLTVPDDTA ANCIYLNIPS KGHVLLHRTP EEYPESAKVY EKLKDHMLIP DATA SEQUENCE VSNSELEKVD GLLTCSSVLI NK 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.859 175.800 0.099 0.000 0.967 9 F CA 0.000 58.032 58.000 0.053 0.000 1.383 9 F CB 0.000 39.001 39.000 0.002 0.000 1.145 10 G N 3.511 111.788 108.800 -0.871 0.000 2.205 10 G HA2 -0.248 3.716 3.960 0.007 0.000 0.261 10 G HA3 -0.248 3.716 3.960 0.007 0.000 0.261 10 G C 0.323 174.965 174.900 -0.429 0.000 0.980 10 G CA 0.124 44.789 45.100 -0.724 0.000 0.632 10 G HN 0.755 nan 8.290 nan 0.000 0.533 11 R N 0.624 120.981 120.500 -0.239 0.000 2.539 11 R HA 0.655 4.999 4.340 0.007 0.000 0.275 11 R C 0.240 176.466 176.300 -0.124 0.000 1.077 11 R CA 0.640 56.650 56.100 -0.150 0.000 1.097 11 R CB 1.137 31.400 30.300 -0.062 0.000 1.018 11 R HN 0.824 nan 8.270 nan 0.000 0.483 12 A N 0.318 123.077 122.820 -0.102 0.000 2.604 12 A HA 0.408 4.733 4.320 0.007 0.000 0.295 12 A C 0.140 177.702 177.584 -0.037 0.000 1.067 12 A CA -0.612 51.388 52.037 -0.062 0.000 0.683 12 A CB 1.684 20.629 19.000 -0.091 0.000 1.281 12 A HN 0.765 nan 8.150 nan 0.000 0.407 13 T N -2.150 112.421 114.554 0.028 0.000 2.964 13 T HA 0.396 4.750 4.350 0.007 0.000 0.250 13 T C 0.355 174.996 174.700 -0.099 0.000 0.982 13 T CA 0.729 62.836 62.100 0.011 0.000 0.959 13 T CB -0.198 68.755 68.868 0.143 0.000 1.141 13 T HN 0.704 nan 8.240 nan 0.000 0.494 14 H N -0.330 118.715 119.070 -0.041 0.000 2.865 14 H HA 0.837 5.398 4.556 0.007 0.000 0.372 14 H C -1.445 173.861 175.328 -0.037 0.000 1.173 14 H CA -0.808 55.219 56.048 -0.034 0.000 1.147 14 H CB 2.340 32.090 29.762 -0.019 0.000 1.805 14 H HN 0.176 nan 8.280 nan 0.000 0.553 15 V N 2.155 122.123 119.914 0.089 0.000 2.777 15 V HA 0.470 4.595 4.120 0.007 0.000 0.306 15 V C -1.421 174.706 176.094 0.056 0.000 1.112 15 V CA -0.610 61.715 62.300 0.043 0.000 0.917 15 V CB 1.958 33.769 31.823 -0.020 0.000 1.018 15 V HN 0.576 nan 8.190 nan 0.000 0.426 16 V N 7.044 126.995 119.914 0.062 0.000 2.427 16 V HA 0.760 4.884 4.120 0.007 0.000 0.286 16 V C 0.013 176.159 176.094 0.088 0.000 1.034 16 V CA -0.020 62.320 62.300 0.067 0.000 0.893 16 V CB 1.532 33.390 31.823 0.059 0.000 0.982 16 V HN 0.986 nan 8.190 nan 0.000 0.452 17 V N 2.845 122.817 119.914 0.096 0.000 3.160 17 V HA 0.841 4.966 4.120 0.007 0.000 0.310 17 V C -0.770 175.396 176.094 0.120 0.000 1.181 17 V CA -1.133 61.253 62.300 0.143 0.000 1.047 17 V CB 2.313 34.242 31.823 0.176 0.000 1.068 17 V HN 0.871 nan 8.190 nan 0.000 0.441 18 R N 0.822 121.397 120.500 0.124 0.000 2.651 18 R HA 0.805 5.149 4.340 0.007 0.000 0.278 18 R C -0.318 175.958 176.300 -0.040 0.000 1.010 18 R CA 0.034 56.159 56.100 0.041 0.000 0.896 18 R CB 2.085 32.382 30.300 -0.005 0.000 1.211 18 R HN 1.467 nan 8.270 nan 0.000 0.456 19 A N 3.508 126.295 122.820 -0.054 0.000 2.425 19 A HA 0.312 4.636 4.320 0.007 0.000 0.242 19 A C -0.599 176.844 177.584 -0.234 0.000 1.077 19 A CA -0.277 51.660 52.037 -0.165 0.000 0.781 19 A CB 0.181 19.152 19.000 -0.048 0.000 1.020 19 A HN 0.514 nan 8.150 nan 0.000 0.494 20 L N 3.664 124.700 121.223 -0.312 0.000 2.367 20 L HA 0.336 4.680 4.340 0.007 0.000 0.275 20 L C -1.677 175.245 176.870 0.087 0.000 1.129 20 L CA -0.777 53.969 54.840 -0.157 0.000 0.839 20 L CB 0.422 42.373 42.059 -0.181 0.000 1.133 20 L HN 0.521 nan 8.230 nan 0.000 0.453 21 P HA 0.204 nan 4.420 nan 0.000 0.286 21 P C -0.152 177.097 177.300 -0.086 0.000 1.261 21 P CA -0.592 62.517 63.100 0.016 0.000 0.821 21 P CB 1.203 32.881 31.700 -0.037 0.000 1.013 22 E N 0.685 120.703 120.200 -0.302 0.000 2.209 22 E HA -0.154 4.200 4.350 0.007 0.000 0.196 22 E C 1.768 178.021 176.600 -0.578 0.000 0.993 22 E CA 1.729 57.617 56.400 -0.853 0.000 0.819 22 E CB -0.207 29.174 29.700 -0.531 0.000 0.745 22 E HN 0.534 nan 8.360 nan 0.000 0.477 23 S N 0.921 116.456 115.700 -0.275 0.000 2.474 23 S HA -0.121 4.353 4.470 0.007 0.000 0.235 23 S C 1.957 176.491 174.600 -0.111 0.000 0.997 23 S CA 0.428 58.529 58.200 -0.165 0.000 0.949 23 S CB -0.309 62.834 63.200 -0.094 0.000 0.766 23 S HN 0.285 nan 8.310 nan 0.000 0.517 24 L N 1.334 122.503 121.223 -0.089 0.000 2.046 24 L HA -0.057 4.287 4.340 0.007 0.000 0.208 24 L C 2.726 179.624 176.870 0.046 0.000 1.077 24 L CA 1.429 56.282 54.840 0.022 0.000 0.747 24 L CB -0.897 41.221 42.059 0.098 0.000 0.896 24 L HN 0.378 nan 8.230 nan 0.000 0.432 25 A N -0.430 122.397 122.820 0.011 0.000 1.884 25 A HA -0.329 3.996 4.320 0.007 0.000 0.219 25 A C 2.135 179.735 177.584 0.026 0.000 1.197 25 A CA 2.476 54.547 52.037 0.055 0.000 0.637 25 A CB -0.606 18.393 19.000 -0.002 0.000 0.827 25 A HN 0.705 nan 8.150 nan 0.000 0.450 26 Q N -2.034 117.755 119.800 -0.017 0.000 2.392 26 Q HA 0.093 4.438 4.340 0.007 0.000 0.219 26 Q C 1.662 177.662 176.000 -0.001 0.000 0.895 26 Q CA 0.536 56.334 55.803 -0.008 0.000 0.929 26 Q CB 0.413 29.136 28.738 -0.025 0.000 1.077 26 Q HN 0.780 nan 8.270 nan 0.000 0.532 27 Q N -0.244 119.553 119.800 -0.006 0.000 2.247 27 Q HA 0.296 4.641 4.340 0.007 0.000 0.211 27 Q C -0.026 175.989 176.000 0.026 0.000 0.861 27 Q CA -0.263 55.542 55.803 0.003 0.000 0.949 27 Q CB 1.031 29.762 28.738 -0.012 0.000 1.115 27 Q HN 0.113 nan 8.270 nan 0.000 0.507 28 A N 1.152 124.002 122.820 0.050 0.000 2.445 28 A HA 0.287 4.611 4.320 0.007 0.000 0.242 28 A C -0.017 177.609 177.584 0.071 0.000 1.075 28 A CA -0.343 51.748 52.037 0.089 0.000 0.777 28 A CB 0.196 19.289 19.000 0.155 0.000 1.013 28 A HN 0.304 nan 8.150 nan 0.000 0.493 29 L N 2.131 123.395 121.223 0.069 0.000 2.461 29 L HA 0.415 4.759 4.340 0.007 0.000 0.272 29 L C 0.908 177.789 176.870 0.018 0.000 1.197 29 L CA 0.269 55.129 54.840 0.034 0.000 0.836 29 L CB 0.160 42.234 42.059 0.025 0.000 1.105 29 L HN 0.942 nan 8.230 nan 0.000 0.477 30 R N 1.952 122.453 120.500 0.001 0.000 2.604 30 R HA 0.372 4.716 4.340 0.007 0.000 0.261 30 R C -0.383 175.907 176.300 -0.017 0.000 1.080 30 R CA -0.938 55.154 56.100 -0.012 0.000 0.917 30 R CB 1.240 31.545 30.300 0.009 0.000 1.252 30 R HN 0.465 nan 8.270 nan 0.000 0.456 31 R N 0.216 120.699 120.500 -0.029 0.000 2.153 31 R HA 0.013 4.357 4.340 0.007 0.000 0.218 31 R C 0.401 176.695 176.300 -0.009 0.000 1.072 31 R CA 1.687 57.774 56.100 -0.023 0.000 0.990 31 R CB 0.165 30.445 30.300 -0.032 0.000 0.889 31 R HN 0.791 nan 8.270 nan 0.000 0.452 32 T N -1.682 112.870 114.554 -0.003 0.000 2.908 32 T HA 0.397 4.751 4.350 0.007 0.000 0.290 32 T C -0.366 174.340 174.700 0.009 0.000 1.034 32 T CA -1.030 61.074 62.100 0.005 0.000 1.010 32 T CB 2.393 71.267 68.868 0.010 0.000 1.068 32 T HN -0.117 nan 8.240 nan 0.000 0.481 33 K N 1.926 122.332 120.400 0.010 0.000 2.901 33 K HA 0.414 4.738 4.320 0.007 0.000 0.199 33 K C 0.781 177.390 176.600 0.014 0.000 1.140 33 K CA -0.798 55.496 56.287 0.012 0.000 1.030 33 K CB 0.752 33.257 32.500 0.010 0.000 1.437 33 K HN 0.800 nan 8.250 nan 0.000 0.552 34 G N 0.407 109.217 108.800 0.017 0.000 2.975 34 G HA2 0.030 3.994 3.960 0.007 0.000 0.159 34 G HA3 0.030 3.994 3.960 0.007 0.000 0.159 34 G C -0.231 174.679 174.900 0.017 0.000 1.525 34 G CA -0.463 44.647 45.100 0.017 0.000 1.075 34 G HN 0.264 nan 8.290 nan 0.000 0.574 35 D N 1.360 121.770 120.400 0.017 0.000 2.548 35 D HA 0.091 4.735 4.640 0.007 0.000 0.231 35 D C 0.544 176.859 176.300 0.023 0.000 1.142 35 D CA 0.784 54.794 54.000 0.017 0.000 0.866 35 D CB 0.640 41.448 40.800 0.014 0.000 1.190 35 D HN 0.277 nan 8.370 nan 0.000 0.469 36 E N 0.199 120.414 120.200 0.024 0.000 2.374 36 E HA 0.228 4.582 4.350 0.007 0.000 0.260 36 E C -0.215 176.410 176.600 0.042 0.000 1.101 36 E CA -0.766 55.652 56.400 0.031 0.000 0.907 36 E CB 1.083 30.799 29.700 0.026 0.000 1.014 36 E HN 0.113 nan 8.360 nan 0.000 0.427 37 V N 2.251 122.199 119.914 0.057 0.000 2.637 37 V HA -0.051 4.074 4.120 0.007 0.000 0.296 37 V C 0.179 176.326 176.094 0.089 0.000 1.046 37 V CA 0.161 62.508 62.300 0.078 0.000 1.066 37 V CB 0.842 32.733 31.823 0.114 0.000 0.968 37 V HN 0.627 nan 8.190 nan 0.000 0.483 38 D N 3.520 123.966 120.400 0.075 0.000 2.456 38 D HA 0.115 4.760 4.640 0.007 0.000 0.219 38 D C 0.547 176.904 176.300 0.095 0.000 1.126 38 D CA -0.483 53.562 54.000 0.075 0.000 0.890 38 D CB 0.643 41.464 40.800 0.035 0.000 1.025 38 D HN 0.381 nan 8.370 nan 0.000 0.511 39 F N 3.957 123.903 119.950 -0.006 0.000 2.126 39 F HA -0.144 4.387 4.527 0.007 0.000 0.299 39 F C 2.065 177.856 175.800 -0.014 0.000 1.096 39 F CA 1.734 59.725 58.000 -0.015 0.000 1.255 39 F CB -0.106 38.883 39.000 -0.019 0.000 0.997 39 F HN 0.475 nan 8.300 nan 0.000 0.479 40 A N 0.210 123.028 122.820 -0.003 0.000 1.908 40 A HA -0.238 4.086 4.320 0.007 0.000 0.218 40 A C 2.392 179.899 177.584 -0.129 0.000 1.181 40 A CA 1.855 53.844 52.037 -0.080 0.000 0.627 40 A CB -0.855 18.150 19.000 0.008 0.000 0.818 40 A HN 0.448 nan 8.150 nan 0.000 0.445 41 R N -0.552 119.900 120.500 -0.080 0.000 2.092 41 R HA -0.052 4.293 4.340 0.007 0.000 0.231 41 R C 2.311 178.547 176.300 -0.107 0.000 1.119 41 R CA 1.294 57.353 56.100 -0.069 0.000 0.970 41 R CB -0.386 29.895 30.300 -0.032 0.000 0.864 41 R HN 0.447 nan 8.270 nan 0.000 0.440 42 A N 1.013 123.739 122.820 -0.157 0.000 1.908 42 A HA -0.202 4.122 4.320 0.007 0.000 0.218 42 A C 1.901 179.335 177.584 -0.249 0.000 1.181 42 A CA 1.662 53.587 52.037 -0.187 0.000 0.627 42 A CB -0.453 18.419 19.000 -0.214 0.000 0.818 42 A HN 0.488 nan 8.150 nan 0.000 0.445 43 E N -0.599 119.359 120.200 -0.402 0.000 2.077 43 E HA -0.186 4.168 4.350 0.007 0.000 0.193 43 E C 2.368 178.898 176.600 -0.117 0.000 0.989 43 E CA 1.060 57.269 56.400 -0.318 0.000 0.800 43 E CB -0.173 29.289 29.700 -0.397 0.000 0.746 43 E HN 0.538 nan 8.360 nan 0.000 0.452 44 R N 0.661 121.098 120.500 -0.105 0.000 2.081 44 R HA -0.164 4.180 4.340 0.007 0.000 0.235 44 R C 2.408 178.696 176.300 -0.021 0.000 1.131 44 R CA 1.335 57.406 56.100 -0.048 0.000 0.960 44 R CB -0.248 30.026 30.300 -0.044 0.000 0.856 44 R HN 0.280 nan 8.270 nan 0.000 0.436 45 Q N -0.692 119.092 119.800 -0.026 0.000 2.084 45 Q HA -0.211 4.133 4.340 0.007 0.000 0.202 45 Q C 1.979 177.997 176.000 0.031 0.000 0.978 45 Q CA 1.619 57.422 55.803 -0.002 0.000 0.844 45 Q CB -0.210 28.520 28.738 -0.013 0.000 0.898 45 Q HN 0.485 nan 8.270 nan 0.000 0.426 46 H N 0.813 119.830 119.070 -0.088 0.000 2.389 46 H HA -0.090 4.470 4.556 0.007 0.000 0.299 46 H C 1.912 177.251 175.328 0.019 0.000 1.081 46 H CA 1.762 57.764 56.048 -0.077 0.000 1.345 46 H CB 0.246 29.924 29.762 -0.140 0.000 1.393 46 H HN 0.214 nan 8.280 nan 0.000 0.520 47 Q N 0.010 119.832 119.800 0.036 0.000 2.084 47 Q HA -0.131 4.213 4.340 0.007 0.000 0.202 47 Q C 2.313 178.297 176.000 -0.026 0.000 0.978 47 Q CA 1.236 57.033 55.803 -0.009 0.000 0.844 47 Q CB -0.103 28.637 28.738 0.003 0.000 0.898 47 Q HN 0.424 nan 8.270 nan 0.000 0.426 48 L N 0.198 121.420 121.223 -0.003 0.000 2.017 48 L HA -0.212 4.132 4.340 0.007 0.000 0.208 48 L C 2.212 179.085 176.870 0.006 0.000 1.073 48 L CA 1.936 56.773 54.840 -0.004 0.000 0.745 48 L CB -0.840 41.221 42.059 0.003 0.000 0.894 48 L HN 0.281 nan 8.230 nan 0.000 0.432 49 Y N 0.419 120.642 120.300 -0.129 0.000 2.081 49 Y HA -0.280 4.274 4.550 0.007 0.000 0.280 49 Y C 2.535 178.329 175.900 -0.177 0.000 1.163 49 Y CA 2.720 60.732 58.100 -0.146 0.000 1.135 49 Y CB -0.505 37.859 38.460 -0.160 0.000 0.970 49 Y HN -0.006 nan 8.280 nan 0.000 0.498 50 V N 0.097 119.976 119.914 -0.058 0.000 2.407 50 V HA -0.254 3.870 4.120 0.007 0.000 0.248 50 V C 2.581 178.598 176.094 -0.129 0.000 1.055 50 V CA 1.825 64.041 62.300 -0.140 0.000 1.049 50 V CB -1.547 30.176 31.823 -0.168 0.000 0.662 50 V HN 0.662 nan 8.190 nan 0.000 0.455 51 G N -0.234 108.509 108.800 -0.096 0.000 2.418 51 G HA2 -0.194 3.770 3.960 0.007 0.000 0.217 51 G HA3 -0.194 3.770 3.960 0.007 0.000 0.217 51 G C 1.672 176.513 174.900 -0.099 0.000 1.158 51 G CA 1.194 46.246 45.100 -0.080 0.000 0.771 51 G HN 0.377 nan 8.290 nan 0.000 0.545 52 V N 0.948 120.788 119.914 -0.123 0.000 2.295 52 V HA -0.124 4.000 4.120 0.007 0.000 0.246 52 V C 2.938 178.934 176.094 -0.164 0.000 1.049 52 V CA 1.524 63.742 62.300 -0.136 0.000 1.024 52 V CB -0.429 31.302 31.823 -0.152 0.000 0.648 52 V HN 0.348 nan 8.190 nan 0.000 0.447 53 L N 0.128 121.217 121.223 -0.224 0.000 2.046 53 L HA -0.089 4.256 4.340 0.007 0.000 0.208 53 L C 2.557 179.335 176.870 -0.153 0.000 1.077 53 L CA 1.893 56.602 54.840 -0.218 0.000 0.747 53 L CB -1.076 40.815 42.059 -0.280 0.000 0.896 53 L HN 0.470 nan 8.230 nan 0.000 0.432 54 G N -1.421 107.301 108.800 -0.130 0.000 2.417 54 G HA2 -0.127 3.837 3.960 0.007 0.000 0.212 54 G HA3 -0.127 3.837 3.960 0.007 0.000 0.212 54 G C 1.690 176.537 174.900 -0.089 0.000 1.187 54 G CA 0.673 45.712 45.100 -0.102 0.000 0.804 54 G HN 0.283 nan 8.290 nan 0.000 0.534 55 S N 0.015 115.667 115.700 -0.080 0.000 2.327 55 S HA 0.035 4.509 4.470 0.007 0.000 0.213 55 S C 2.123 176.684 174.600 -0.066 0.000 1.032 55 S CA 1.119 59.280 58.200 -0.065 0.000 0.960 55 S CB -0.203 62.964 63.200 -0.054 0.000 0.900 55 S HN 0.364 nan 8.310 nan 0.000 0.469 56 K N 0.993 121.351 120.400 -0.070 0.000 2.026 56 K HA 0.009 4.333 4.320 0.007 0.000 0.208 56 K C 1.592 178.149 176.600 -0.070 0.000 1.048 56 K CA 1.140 57.389 56.287 -0.065 0.000 0.929 56 K CB -0.189 32.271 32.500 -0.066 0.000 0.713 56 K HN 0.276 nan 8.250 nan 0.000 0.439 57 L N -0.514 120.655 121.223 -0.090 0.000 2.592 57 L HA 0.183 4.527 4.340 0.007 0.000 0.227 57 L C 1.095 177.908 176.870 -0.095 0.000 1.127 57 L CA 0.383 55.166 54.840 -0.095 0.000 0.884 57 L CB 0.215 42.201 42.059 -0.121 0.000 1.065 57 L HN 0.546 nan 8.230 nan 0.000 0.457 58 G N 1.126 109.871 108.800 -0.091 0.000 2.168 58 G HA2 -0.290 3.674 3.960 0.007 0.000 0.257 58 G HA3 -0.290 3.674 3.960 0.007 0.000 0.257 58 G C 0.292 175.123 174.900 -0.116 0.000 0.997 58 G CA 0.064 45.109 45.100 -0.092 0.000 0.708 58 G HN 0.265 nan 8.290 nan 0.000 0.520 59 L N -0.351 120.795 121.223 -0.127 0.000 2.417 59 L HA 0.427 4.772 4.340 0.007 0.000 0.268 59 L C 0.935 177.702 176.870 -0.172 0.000 1.158 59 L CA -0.665 54.083 54.840 -0.154 0.000 0.819 59 L CB 0.839 42.819 42.059 -0.132 0.000 1.112 59 L HN 0.218 nan 8.230 nan 0.000 0.458 60 Q N 2.001 121.638 119.800 -0.273 0.000 2.323 60 Q HA 0.267 4.612 4.340 0.007 0.000 0.257 60 Q C -1.132 174.799 176.000 -0.114 0.000 1.022 60 Q CA -0.181 55.470 55.803 -0.253 0.000 0.919 60 Q CB 1.052 29.479 28.738 -0.518 0.000 1.220 60 Q HN 0.376 nan 8.270 nan 0.000 0.427 61 V N 5.266 125.144 119.914 -0.060 0.000 2.432 61 V HA 0.324 4.449 4.120 0.007 0.000 0.275 61 V C -0.307 175.799 176.094 0.020 0.000 1.043 61 V CA -0.743 61.546 62.300 -0.017 0.000 0.925 61 V CB 1.521 33.326 31.823 -0.030 0.000 0.985 61 V HN 0.590 nan 8.190 nan 0.000 0.466 62 V N 5.837 125.778 119.914 0.045 0.000 2.311 62 V HA 0.312 4.436 4.120 0.007 0.000 0.275 62 V C 0.028 176.151 176.094 0.049 0.000 1.022 62 V CA -0.488 61.843 62.300 0.052 0.000 0.830 62 V CB 1.147 33.008 31.823 0.063 0.000 1.012 62 V HN 0.932 nan 8.190 nan 0.000 0.452 63 Q N 5.381 125.207 119.800 0.044 0.000 2.421 63 Q HA 0.510 4.854 4.340 0.007 0.000 0.242 63 Q C -0.748 175.280 176.000 0.047 0.000 1.024 63 Q CA -0.289 55.547 55.803 0.056 0.000 0.891 63 Q CB 1.570 30.341 28.738 0.054 0.000 1.222 63 Q HN 0.637 nan 8.270 nan 0.000 0.483 64 L N 4.909 126.160 121.223 0.047 0.000 2.417 64 L HA 0.365 4.709 4.340 0.007 0.000 0.268 64 L C -1.804 175.080 176.870 0.023 0.000 1.158 64 L CA -1.891 52.967 54.840 0.031 0.000 0.819 64 L CB 0.176 42.252 42.059 0.028 0.000 1.112 64 L HN 0.328 nan 8.230 nan 0.000 0.458 65 P HA 0.175 nan 4.420 nan 0.000 0.277 65 P C -0.844 176.454 177.300 -0.004 0.000 1.240 65 P CA -0.485 62.620 63.100 0.008 0.000 0.798 65 P CB 1.234 32.939 31.700 0.008 0.000 0.979 66 A N 1.903 124.717 122.820 -0.010 0.000 2.386 66 A HA 0.277 4.601 4.320 0.007 0.000 0.248 66 A C 0.137 177.713 177.584 -0.014 0.000 1.082 66 A CA 0.119 52.143 52.037 -0.021 0.000 0.789 66 A CB -0.223 18.767 19.000 -0.016 0.000 1.025 66 A HN 0.583 nan 8.150 nan 0.000 0.490 67 D N 0.644 121.033 120.400 -0.019 0.000 2.473 67 D HA 0.204 4.848 4.640 0.007 0.000 0.253 67 D C 0.525 176.813 176.300 -0.021 0.000 1.233 67 D CA -0.426 53.565 54.000 -0.015 0.000 0.908 67 D CB 0.906 41.700 40.800 -0.009 0.000 1.170 67 D HN 0.429 nan 8.370 nan 0.000 0.558 68 E N 1.345 121.529 120.200 -0.026 0.000 2.219 68 E HA -0.149 4.205 4.350 0.007 0.000 0.198 68 E C 1.539 178.120 176.600 -0.030 0.000 0.998 68 E CA 0.922 57.299 56.400 -0.037 0.000 0.818 68 E CB -0.037 29.637 29.700 -0.044 0.000 0.741 68 E HN 0.559 nan 8.360 nan 0.000 0.477 69 S N -0.306 115.382 115.700 -0.020 0.000 2.607 69 S HA 0.027 4.501 4.470 0.007 0.000 0.224 69 S C 0.994 175.591 174.600 -0.006 0.000 0.969 69 S CA 0.023 58.215 58.200 -0.013 0.000 0.927 69 S CB -0.094 63.101 63.200 -0.008 0.000 0.772 69 S HN 0.094 nan 8.310 nan 0.000 0.533 70 L N 1.294 122.513 121.223 -0.006 0.000 2.495 70 L HA 0.404 4.748 4.340 0.007 0.000 0.248 70 L C -2.299 174.571 176.870 0.000 0.000 1.229 70 L CA -1.965 52.877 54.840 0.004 0.000 0.942 70 L CB 1.636 43.699 42.059 0.006 0.000 1.242 70 L HN -0.033 nan 8.230 nan 0.000 0.484 71 P HA -0.164 nan 4.420 nan 0.000 0.218 71 P C 0.530 177.848 177.300 0.029 0.000 1.146 71 P CA 1.292 64.397 63.100 0.009 0.000 0.813 71 P CB 0.250 31.961 31.700 0.018 0.000 0.778 72 D N -1.862 118.577 120.400 0.065 0.000 2.388 72 D HA 0.016 4.660 4.640 0.007 0.000 0.221 72 D C 1.293 177.615 176.300 0.036 0.000 1.133 72 D CA 0.123 54.207 54.000 0.140 0.000 0.831 72 D CB -0.281 40.683 40.800 0.274 0.000 0.962 72 D HN 0.277 nan 8.370 nan 0.000 0.502 73 C N -1.115 118.162 119.300 -0.038 0.000 2.422 73 C HA -0.028 4.436 4.460 0.007 0.000 0.286 73 C C 2.461 177.369 174.990 -0.137 0.000 1.412 73 C CA -0.155 58.832 59.018 -0.051 0.000 1.786 73 C CB -1.452 26.265 27.740 -0.038 0.000 1.835 73 C HN 0.175 nan 8.230 nan 0.000 0.533 74 V N 0.414 120.122 119.914 -0.343 0.000 2.626 74 V HA 0.064 4.189 4.120 0.007 0.000 0.252 74 V C 1.153 177.007 176.094 -0.399 0.000 1.067 74 V CA 1.116 63.139 62.300 -0.461 0.000 1.081 74 V CB -0.720 30.664 31.823 -0.732 0.000 0.686 74 V HN 0.622 nan 8.190 nan 0.000 0.468 75 F N 0.997 120.959 119.950 0.020 0.000 2.659 75 F HA 0.201 4.732 4.527 0.007 0.000 0.360 75 F C 1.591 177.417 175.800 0.044 0.000 1.218 75 F CA 0.078 58.100 58.000 0.036 0.000 1.317 75 F CB -0.078 38.952 39.000 0.049 0.000 1.697 75 F HN 0.141 nan 8.300 nan 0.000 0.637 76 V N -1.582 118.420 119.914 0.147 0.000 2.568 76 V HA -0.281 3.843 4.120 0.007 0.000 0.253 76 V C 2.048 178.209 176.094 0.111 0.000 1.072 76 V CA 2.136 64.502 62.300 0.111 0.000 1.084 76 V CB -0.687 31.190 31.823 0.089 0.000 0.676 76 V HN 0.668 nan 8.190 nan 0.000 0.469 77 E N 0.937 121.216 120.200 0.131 0.000 2.130 77 E HA -0.306 4.048 4.350 0.007 0.000 0.196 77 E C 1.757 178.383 176.600 0.044 0.000 0.998 77 E CA 1.874 58.326 56.400 0.086 0.000 0.806 77 E CB -0.268 29.483 29.700 0.084 0.000 0.738 77 E HN 0.702 nan 8.360 nan 0.000 0.459 78 D N 0.011 120.445 120.400 0.057 0.000 2.310 78 D HA -0.106 4.538 4.640 0.007 0.000 0.212 78 D C 1.642 177.963 176.300 0.035 0.000 0.965 78 D CA 0.560 54.570 54.000 0.015 0.000 0.879 78 D CB 0.428 41.265 40.800 0.062 0.000 0.921 78 D HN 0.167 nan 8.370 nan 0.000 0.510 79 V N -0.705 119.240 119.914 0.053 0.000 3.650 79 V HA 0.435 4.559 4.120 0.007 0.000 0.271 79 V C 0.118 176.234 176.094 0.037 0.000 1.281 79 V CA 0.620 62.947 62.300 0.045 0.000 1.120 79 V CB 0.000 31.853 31.823 0.050 0.000 0.856 79 V HN 0.109 nan 8.190 nan 0.000 0.443 80 A N -0.778 122.066 122.820 0.039 0.000 2.574 80 A HA 0.732 5.057 4.320 0.007 0.000 0.297 80 A C -1.513 176.099 177.584 0.047 0.000 1.062 80 A CA -0.377 51.686 52.037 0.042 0.000 0.686 80 A CB 2.131 21.155 19.000 0.041 0.000 1.285 80 A HN 0.166 nan 8.150 nan 0.000 0.403 81 V N 1.946 121.901 119.914 0.069 0.000 2.444 81 V HA 0.531 4.655 4.120 0.007 0.000 0.294 81 V C -0.563 175.579 176.094 0.081 0.000 1.022 81 V CA -0.516 61.825 62.300 0.068 0.000 0.850 81 V CB 1.592 33.475 31.823 0.099 0.000 0.992 81 V HN 0.734 nan 8.190 nan 0.000 0.426 82 V N 4.040 123.948 119.914 -0.010 0.000 2.459 82 V HA 0.493 4.617 4.120 0.007 0.000 0.295 82 V C -0.296 175.663 176.094 -0.224 0.000 1.029 82 V CA -0.448 61.832 62.300 -0.034 0.000 0.874 82 V CB 1.686 33.501 31.823 -0.013 0.000 0.985 82 V HN 0.978 nan 8.190 nan 0.000 0.438 83 C N 5.204 124.354 119.300 -0.251 0.000 2.432 83 C HA 0.600 5.065 4.460 0.007 0.000 0.334 83 C C 0.624 175.547 174.990 -0.112 0.000 1.155 83 C CA -0.189 58.541 59.018 -0.480 0.000 1.335 83 C CB -0.772 26.325 27.740 -1.071 0.000 1.964 83 C HN 1.127 nan 8.230 nan 0.000 0.444 84 E N 2.178 122.346 120.200 -0.054 0.000 3.211 84 E HA -0.331 4.023 4.350 0.007 0.000 0.393 84 E C 0.343 176.974 176.600 0.050 0.000 1.515 84 E CA 2.067 58.498 56.400 0.051 0.000 1.385 84 E CB -0.736 29.037 29.700 0.122 0.000 1.616 84 E HN 0.894 nan 8.360 nan 0.000 0.489 85 E N 0.677 120.923 120.200 0.076 0.000 2.465 85 E HA 0.158 4.512 4.350 0.007 0.000 0.195 85 E C -0.704 175.937 176.600 0.070 0.000 1.028 85 E CA 0.106 56.539 56.400 0.056 0.000 0.899 85 E CB 0.840 30.568 29.700 0.047 0.000 1.032 85 E HN 0.092 nan 8.360 nan 0.000 0.468 86 T N 0.972 115.599 114.554 0.123 0.000 2.829 86 T HA 0.586 4.940 4.350 0.007 0.000 0.280 86 T C -0.743 174.074 174.700 0.195 0.000 0.999 86 T CA -0.611 61.578 62.100 0.149 0.000 0.983 86 T CB 1.722 70.705 68.868 0.192 0.000 0.968 86 T HN 0.043 nan 8.240 nan 0.000 0.446 87 A N 2.871 125.760 122.820 0.114 0.000 2.330 87 A HA 0.755 5.080 4.320 0.007 0.000 0.313 87 A C -0.911 176.716 177.584 0.072 0.000 1.124 87 A CA -0.702 51.405 52.037 0.116 0.000 0.774 87 A CB 0.791 19.824 19.000 0.056 0.000 1.198 87 A HN 0.721 nan 8.150 nan 0.000 0.465 88 L N 4.440 125.732 121.223 0.115 0.000 2.257 88 L HA 0.505 4.849 4.340 0.007 0.000 0.290 88 L C -0.813 176.071 176.870 0.023 0.000 1.044 88 L CA -0.370 54.476 54.840 0.010 0.000 0.810 88 L CB 0.560 42.615 42.059 -0.006 0.000 1.193 88 L HN 0.530 nan 8.230 nan 0.000 0.425 89 I N 4.945 125.513 120.570 -0.003 0.000 2.337 89 I HA 0.191 4.365 4.170 0.007 0.000 0.291 89 I C 1.048 177.164 176.117 -0.001 0.000 1.046 89 I CA -0.048 61.255 61.300 0.005 0.000 1.324 89 I CB 0.648 38.648 38.000 -0.000 0.000 1.409 89 I HN 0.770 nan 8.210 nan 0.000 0.494 90 T N 4.485 119.044 114.554 0.010 0.000 2.770 90 T HA 0.378 4.733 4.350 0.007 0.000 0.281 90 T C 0.295 175.000 174.700 0.009 0.000 0.981 90 T CA -0.713 61.391 62.100 0.007 0.000 0.955 90 T CB 1.338 70.214 68.868 0.014 0.000 1.060 90 T HN 0.626 nan 8.240 nan 0.000 0.531 91 R N 1.308 121.813 120.500 0.009 0.000 2.363 91 R HA 0.384 4.728 4.340 0.007 0.000 0.297 91 R C -2.864 173.450 176.300 0.023 0.000 1.208 91 R CA -2.177 53.931 56.100 0.013 0.000 1.121 91 R CB 0.700 31.003 30.300 0.006 0.000 1.124 91 R HN 0.449 nan 8.270 nan 0.000 0.561 92 P HA -0.034 nan 4.420 nan 0.000 0.264 92 P C 0.581 177.909 177.300 0.047 0.000 1.179 92 P CA 0.446 63.575 63.100 0.048 0.000 0.763 92 P CB 0.967 32.701 31.700 0.057 0.000 0.806 93 G N 2.617 111.453 108.800 0.060 0.000 2.432 93 G HA2 -0.064 3.900 3.960 0.007 0.000 0.219 93 G HA3 -0.064 3.900 3.960 0.007 0.000 0.219 93 G C 0.488 175.414 174.900 0.043 0.000 1.135 93 G CA 0.573 45.704 45.100 0.051 0.000 0.767 93 G HN 0.726 nan 8.290 nan 0.000 0.550 94 A N 0.601 123.451 122.820 0.050 0.000 2.309 94 A HA 0.626 4.951 4.320 0.007 0.000 0.290 94 A C -0.976 176.630 177.584 0.037 0.000 1.206 94 A CA -1.201 50.861 52.037 0.041 0.000 0.850 94 A CB 1.242 20.270 19.000 0.046 0.000 1.118 94 A HN 0.053 nan 8.150 nan 0.000 0.523 95 P HA -0.200 nan 4.420 nan 0.000 0.216 95 P C 1.644 178.959 177.300 0.025 0.000 1.150 95 P CA 2.043 65.157 63.100 0.023 0.000 0.843 95 P CB 0.131 31.842 31.700 0.018 0.000 0.787 96 S N -1.203 114.513 115.700 0.027 0.000 2.547 96 S HA -0.057 4.417 4.470 0.007 0.000 0.235 96 S C 1.626 176.248 174.600 0.036 0.000 0.980 96 S CA 0.661 58.877 58.200 0.028 0.000 0.941 96 S CB -0.729 62.487 63.200 0.028 0.000 0.763 96 S HN 0.183 nan 8.310 nan 0.000 0.532 97 R N -0.090 120.436 120.500 0.043 0.000 2.404 97 R HA 0.323 4.667 4.340 0.007 0.000 0.237 97 R C 1.842 178.168 176.300 0.044 0.000 0.907 97 R CA -0.436 55.696 56.100 0.053 0.000 1.063 97 R CB 0.069 30.415 30.300 0.076 0.000 1.134 97 R HN 0.239 nan 8.270 nan 0.000 0.529 98 R N 1.407 121.927 120.500 0.034 0.000 2.096 98 R HA -0.111 4.233 4.340 0.007 0.000 0.240 98 R C 1.535 177.848 176.300 0.023 0.000 1.139 98 R CA 1.197 57.313 56.100 0.027 0.000 0.952 98 R CB -0.199 30.113 30.300 0.020 0.000 0.854 98 R HN 0.037 nan 8.270 nan 0.000 0.436 99 K N 1.226 121.639 120.400 0.020 0.000 2.442 99 K HA -0.109 4.215 4.320 0.007 0.000 0.198 99 K C 1.762 178.373 176.600 0.018 0.000 1.044 99 K CA 0.760 57.057 56.287 0.016 0.000 0.948 99 K CB -0.075 32.432 32.500 0.012 0.000 0.762 99 K HN 0.431 nan 8.250 nan 0.000 0.472 100 E N 0.408 120.623 120.200 0.025 0.000 2.268 100 E HA -0.114 4.240 4.350 0.007 0.000 0.195 100 E C 1.839 178.455 176.600 0.026 0.000 0.995 100 E CA 0.725 57.142 56.400 0.027 0.000 0.836 100 E CB -0.031 29.694 29.700 0.041 0.000 0.763 100 E HN 0.274 nan 8.360 nan 0.000 0.491 101 A N 1.758 124.593 122.820 0.024 0.000 1.972 101 A HA -0.227 4.097 4.320 0.007 0.000 0.219 101 A C 1.619 179.212 177.584 0.015 0.000 1.169 101 A CA 1.521 53.570 52.037 0.020 0.000 0.635 101 A CB -0.240 18.770 19.000 0.017 0.000 0.810 101 A HN 0.128 nan 8.150 nan 0.000 0.446 102 D N -0.471 119.937 120.400 0.012 0.000 2.087 102 D HA -0.223 4.421 4.640 0.007 0.000 0.192 102 D C 1.901 178.207 176.300 0.010 0.000 0.993 102 D CA 1.866 55.871 54.000 0.009 0.000 0.828 102 D CB -0.444 40.360 40.800 0.007 0.000 0.968 102 D HN 0.538 nan 8.370 nan 0.000 0.448 103 M N -0.290 119.317 119.600 0.012 0.000 2.229 103 M HA -0.134 4.351 4.480 0.007 0.000 0.264 103 M C 2.061 178.370 176.300 0.015 0.000 1.063 103 M CA 0.925 56.233 55.300 0.012 0.000 1.114 103 M CB 0.089 32.696 32.600 0.012 0.000 1.387 103 M HN -0.069 nan 8.290 nan 0.000 0.420 104 M N 0.543 120.154 119.600 0.018 0.000 2.132 104 M HA -0.167 4.317 4.480 0.007 0.000 0.263 104 M C 1.963 178.272 176.300 0.016 0.000 1.065 104 M CA 1.888 57.201 55.300 0.022 0.000 1.122 104 M CB -0.507 32.109 32.600 0.028 0.000 1.365 104 M HN 0.187 nan 8.290 nan 0.000 0.411 105 K N -0.311 120.096 120.400 0.012 0.000 2.063 105 K HA -0.255 4.070 4.320 0.007 0.000 0.208 105 K C 2.088 178.690 176.600 0.004 0.000 1.048 105 K CA 2.007 58.298 56.287 0.007 0.000 0.928 105 K CB -0.338 32.164 32.500 0.004 0.000 0.713 105 K HN 0.609 nan 8.250 nan 0.000 0.442 106 E N -0.243 119.960 120.200 0.005 0.000 2.077 106 E HA -0.188 4.166 4.350 0.007 0.000 0.193 106 E C 1.799 178.402 176.600 0.004 0.000 0.989 106 E CA 1.036 57.438 56.400 0.004 0.000 0.800 106 E CB -0.140 29.563 29.700 0.005 0.000 0.746 106 E HN 0.442 nan 8.360 nan 0.000 0.452 107 A N 1.013 123.838 122.820 0.008 0.000 1.902 107 A HA -0.135 4.189 4.320 0.007 0.000 0.217 107 A C 2.179 179.764 177.584 0.000 0.000 1.181 107 A CA 1.090 53.133 52.037 0.009 0.000 0.623 107 A CB -0.562 18.449 19.000 0.019 0.000 0.818 107 A HN 0.310 nan 8.150 nan 0.000 0.443 108 L N -1.015 120.208 121.223 0.000 0.000 2.217 108 L HA -0.125 4.219 4.340 0.007 0.000 0.211 108 L C 2.463 179.323 176.870 -0.016 0.000 1.107 108 L CA 1.103 55.938 54.840 -0.008 0.000 0.783 108 L CB -0.557 41.503 42.059 0.002 0.000 0.919 108 L HN 0.470 nan 8.230 nan 0.000 0.442 109 E N 0.588 120.782 120.200 -0.010 0.000 2.077 109 E HA -0.211 4.143 4.350 0.007 0.000 0.193 109 E C 2.071 178.661 176.600 -0.018 0.000 0.989 109 E CA 1.091 57.484 56.400 -0.012 0.000 0.800 109 E CB 0.052 29.747 29.700 -0.008 0.000 0.746 109 E HN 0.400 nan 8.360 nan 0.000 0.452 110 K N 0.407 120.798 120.400 -0.015 0.000 2.280 110 K HA -0.065 4.259 4.320 0.007 0.000 0.202 110 K C 1.725 178.303 176.600 -0.037 0.000 1.047 110 K CA 0.640 56.917 56.287 -0.017 0.000 0.942 110 K CB 0.043 32.540 32.500 -0.006 0.000 0.739 110 K HN 0.153 nan 8.250 nan 0.000 0.457 111 L N 0.813 122.002 121.223 -0.057 0.000 2.612 111 L HA 0.008 4.352 4.340 0.007 0.000 0.230 111 L C 0.089 176.897 176.870 -0.105 0.000 1.140 111 L CA 0.267 55.035 54.840 -0.120 0.000 0.896 111 L CB -0.260 41.707 42.059 -0.152 0.000 1.065 111 L HN 0.260 nan 8.230 nan 0.000 0.447 112 Q N -0.337 119.428 119.800 -0.058 0.000 2.503 112 Q HA -0.190 4.154 4.340 0.007 0.000 0.267 112 Q C -0.265 175.716 176.000 -0.032 0.000 1.030 112 Q CA 0.414 56.193 55.803 -0.041 0.000 1.041 112 Q CB -1.835 26.879 28.738 -0.041 0.000 1.406 112 Q HN 0.468 nan 8.270 nan 0.000 0.524 113 L N 0.747 121.952 121.223 -0.029 0.000 2.421 113 L HA 0.306 4.650 4.340 0.007 0.000 0.263 113 L C 0.860 177.728 176.870 -0.003 0.000 1.122 113 L CA -0.722 54.110 54.840 -0.012 0.000 0.804 113 L CB 0.452 42.506 42.059 -0.007 0.000 1.150 113 L HN 0.052 nan 8.230 nan 0.000 0.457 114 N N 2.545 121.249 118.700 0.007 0.000 2.470 114 N HA 0.260 5.004 4.740 0.007 0.000 0.268 114 N C -0.621 174.888 175.510 -0.002 0.000 1.136 114 N CA -0.207 52.844 53.050 0.002 0.000 0.961 114 N CB 1.250 39.741 38.487 0.008 0.000 1.067 114 N HN 0.269 nan 8.380 nan 0.000 0.468 115 I N 2.517 123.079 120.570 -0.013 0.000 2.359 115 I HA 0.319 4.493 4.170 0.007 0.000 0.294 115 I C 0.127 176.220 176.117 -0.040 0.000 0.987 115 I CA -0.778 60.511 61.300 -0.019 0.000 1.225 115 I CB 1.218 39.210 38.000 -0.014 0.000 1.366 115 I HN 0.031 nan 8.210 nan 0.000 0.466 116 V N 6.378 126.257 119.914 -0.059 0.000 2.483 116 V HA 0.361 4.486 4.120 0.007 0.000 0.297 116 V C 0.008 176.059 176.094 -0.072 0.000 1.027 116 V CA -0.766 61.481 62.300 -0.088 0.000 0.855 116 V CB 2.097 33.824 31.823 -0.160 0.000 0.995 116 V HN 0.669 nan 8.190 nan 0.000 0.424 117 E N 3.594 123.759 120.200 -0.058 0.000 2.204 117 E HA 0.442 4.796 4.350 0.007 0.000 0.276 117 E C -0.493 176.078 176.600 -0.049 0.000 0.974 117 E CA -0.681 55.694 56.400 -0.043 0.000 0.815 117 E CB 2.202 31.884 29.700 -0.029 0.000 1.119 117 E HN 0.636 nan 8.360 nan 0.000 0.393 118 M N 4.100 123.676 119.600 -0.040 0.000 2.201 118 M HA 0.115 4.600 4.480 0.007 0.000 0.345 118 M C 0.009 176.294 176.300 -0.025 0.000 1.352 118 M CA 0.222 55.499 55.300 -0.038 0.000 1.218 118 M CB 0.026 32.607 32.600 -0.031 0.000 1.512 118 M HN 0.374 nan 8.290 nan 0.000 0.447 119 K N 1.228 121.613 120.400 -0.026 0.000 2.334 119 K HA 0.066 4.391 4.320 0.007 0.000 0.195 119 K C 0.180 176.771 176.600 -0.014 0.000 1.045 119 K CA -0.080 56.196 56.287 -0.018 0.000 1.004 119 K CB 0.241 32.729 32.500 -0.020 0.000 0.837 119 K HN 0.598 nan 8.250 nan 0.000 0.510 120 D N 2.779 123.168 120.400 -0.017 0.000 2.502 120 D HA -0.099 4.545 4.640 0.007 0.000 0.249 120 D C 0.263 176.559 176.300 -0.007 0.000 1.188 120 D CA 0.639 54.631 54.000 -0.012 0.000 0.890 120 D CB 0.673 41.464 40.800 -0.015 0.000 1.140 120 D HN 0.156 nan 8.370 nan 0.000 0.505 121 E N 2.615 122.812 120.200 -0.004 0.000 2.515 121 E HA -0.093 4.262 4.350 0.007 0.000 0.201 121 E C 0.561 177.162 176.600 0.002 0.000 1.071 121 E CA 0.263 56.663 56.400 -0.001 0.000 0.880 121 E CB 0.252 29.952 29.700 -0.000 0.000 0.828 121 E HN 0.401 nan 8.360 nan 0.000 0.540 122 N N 0.063 118.764 118.700 0.001 0.000 2.205 122 N HA 0.111 4.856 4.740 0.007 0.000 0.201 122 N C -0.432 175.081 175.510 0.004 0.000 1.128 122 N CA 0.094 53.145 53.050 0.003 0.000 0.867 122 N CB 1.186 39.675 38.487 0.002 0.000 0.996 122 N HN -0.032 nan 8.380 nan 0.000 0.503 123 A N 0.662 123.483 122.820 0.002 0.000 2.342 123 A HA 0.687 5.011 4.320 0.007 0.000 0.323 123 A C 0.091 177.679 177.584 0.007 0.000 1.125 123 A CA -0.396 51.643 52.037 0.003 0.000 0.785 123 A CB 1.010 20.007 19.000 -0.006 0.000 1.221 123 A HN 0.101 nan 8.150 nan 0.000 0.463 124 T N 0.101 114.663 114.554 0.013 0.000 2.916 124 T HA 0.698 5.052 4.350 0.007 0.000 0.305 124 T C -1.133 173.581 174.700 0.023 0.000 1.119 124 T CA -0.703 61.409 62.100 0.020 0.000 1.008 124 T CB 1.554 70.439 68.868 0.028 0.000 1.129 124 T HN 1.399 nan 8.240 nan 0.000 0.480 125 L N 1.824 123.062 121.223 0.025 0.000 2.565 125 L HA 0.580 4.924 4.340 0.007 0.000 0.261 125 L C -2.116 174.767 176.870 0.022 0.000 0.932 125 L CA -0.323 54.531 54.840 0.023 0.000 0.878 125 L CB 2.059 44.124 42.059 0.010 0.000 1.333 125 L HN 0.859 nan 8.230 nan 0.000 0.409 126 D N 2.502 122.910 120.400 0.014 0.000 2.256 126 D HA 0.564 5.208 4.640 0.007 0.000 0.240 126 D C 1.174 177.402 176.300 -0.121 0.000 1.062 126 D CA 0.335 54.316 54.000 -0.032 0.000 0.832 126 D CB 2.285 43.093 40.800 0.012 0.000 1.135 126 D HN 0.755 nan 8.370 nan 0.000 0.484 127 G N 1.873 110.616 108.800 -0.095 0.000 2.479 127 G HA2 -0.193 3.771 3.960 0.007 0.000 0.220 127 G HA3 -0.193 3.771 3.960 0.007 0.000 0.220 127 G C 1.431 176.234 174.900 -0.162 0.000 1.115 127 G CA 0.684 45.738 45.100 -0.077 0.000 0.757 127 G HN 0.567 nan 8.290 nan 0.000 0.560 128 G N -0.032 108.528 108.800 -0.400 0.000 2.509 128 G HA2 -0.057 3.907 3.960 0.007 0.000 0.218 128 G HA3 -0.057 3.907 3.960 0.007 0.000 0.218 128 G C 1.212 175.865 174.900 -0.411 0.000 1.124 128 G CA 0.722 45.491 45.100 -0.552 0.000 0.776 128 G HN 0.330 nan 8.290 nan 0.000 0.547 129 D N -0.104 120.111 120.400 -0.308 0.000 2.340 129 D HA 0.095 4.739 4.640 0.007 0.000 0.220 129 D C 0.363 176.660 176.300 -0.005 0.000 1.039 129 D CA 0.183 54.135 54.000 -0.079 0.000 0.866 129 D CB 0.856 41.663 40.800 0.012 0.000 0.913 129 D HN 0.061 nan 8.370 nan 0.000 0.523 130 V N 2.002 121.917 119.914 0.002 0.000 2.370 130 V HA 0.260 4.384 4.120 0.007 0.000 0.283 130 V C -0.228 175.947 176.094 0.135 0.000 1.023 130 V CA -0.843 61.521 62.300 0.107 0.000 0.857 130 V CB 2.062 33.961 31.823 0.127 0.000 0.985 130 V HN -0.084 nan 8.190 nan 0.000 0.443 131 L N 6.467 127.807 121.223 0.195 0.000 2.316 131 L HA 0.600 4.945 4.340 0.007 0.000 0.280 131 L C -1.049 175.932 176.870 0.185 0.000 1.006 131 L CA -0.215 54.725 54.840 0.166 0.000 0.836 131 L CB 1.066 43.206 42.059 0.134 0.000 1.221 131 L HN 0.544 nan 8.230 nan 0.000 0.418 132 F N 3.652 123.550 119.950 -0.087 0.000 2.385 132 F HA 0.402 4.932 4.527 0.006 0.000 0.360 132 F C 1.233 176.883 175.800 -0.249 0.000 1.122 132 F CA -0.308 57.437 58.000 -0.425 0.000 1.090 132 F CB 1.407 40.059 39.000 -0.581 0.000 1.150 132 F HN 0.684 nan 8.300 nan 0.000 0.472 133 T N 1.331 115.400 114.554 -0.808 0.000 3.100 133 T HA 0.317 4.671 4.350 0.007 0.000 0.253 133 T C 1.458 175.301 174.700 -1.428 0.000 1.118 133 T CA 0.616 62.228 62.100 -0.812 0.000 1.058 133 T CB -0.198 68.395 68.868 -0.457 0.000 0.953 133 T HN 1.342 nan 8.240 nan 0.000 0.515 134 G N 1.520 109.123 108.800 -1.994 0.000 2.254 134 G HA2 -0.254 3.710 3.960 0.007 0.000 0.225 134 G HA3 -0.254 3.710 3.960 0.007 0.000 0.225 134 G C 1.166 175.627 174.900 -0.732 0.000 1.003 134 G CA 0.224 44.462 45.100 -1.436 0.000 0.622 134 G HN 0.526 nan 8.290 nan 0.000 0.507 135 R N 0.739 120.863 120.500 -0.627 0.000 2.221 135 R HA 0.353 4.697 4.340 0.007 0.000 0.195 135 R C 0.967 177.253 176.300 -0.024 0.000 0.956 135 R CA 1.178 57.141 56.100 -0.228 0.000 1.064 135 R CB 0.394 30.506 30.300 -0.314 0.000 1.049 135 R HN 0.703 nan 8.270 nan 0.000 0.534 136 E N -0.853 119.211 120.200 -0.228 0.000 2.442 136 E HA 0.232 4.586 4.350 0.007 0.000 0.278 136 E C -1.387 175.012 176.600 -0.334 0.000 1.082 136 E CA -0.819 55.523 56.400 -0.097 0.000 0.861 136 E CB 0.920 30.528 29.700 -0.153 0.000 1.462 136 E HN -0.195 nan 8.360 nan 0.000 0.458 137 F N 0.194 120.044 119.950 -0.165 0.000 2.508 137 F HA 0.569 5.102 4.527 0.010 0.000 0.325 137 F C -0.702 174.875 175.800 -0.372 0.000 1.090 137 F CA -0.678 57.238 58.000 -0.141 0.000 0.945 137 F CB 1.558 40.552 39.000 -0.010 0.000 1.156 137 F HN 0.304 nan 8.300 nan 0.000 0.463 138 F N 2.083 122.170 119.950 0.228 0.000 2.482 138 F HA 0.674 5.205 4.527 0.007 0.000 0.331 138 F C -0.648 175.231 175.800 0.132 0.000 1.115 138 F CA -1.088 56.990 58.000 0.131 0.000 0.955 138 F CB 1.860 40.884 39.000 0.039 0.000 1.136 138 F HN -0.011 nan 8.300 nan 0.000 0.452 139 V N 2.597 122.678 119.914 0.278 0.000 2.444 139 V HA 0.578 4.702 4.120 0.007 0.000 0.294 139 V C 0.229 176.412 176.094 0.148 0.000 1.022 139 V CA -0.944 61.461 62.300 0.175 0.000 0.850 139 V CB 1.602 33.496 31.823 0.119 0.000 0.992 139 V HN 0.890 nan 8.190 nan 0.000 0.426 140 G N 4.462 113.330 108.800 0.114 0.000 2.390 140 G HA2 0.541 4.506 3.960 0.007 0.000 0.270 140 G HA3 0.541 4.506 3.960 0.007 0.000 0.270 140 G C -0.542 174.419 174.900 0.101 0.000 1.211 140 G CA -0.470 44.696 45.100 0.110 0.000 0.842 140 G HN 0.638 nan 8.290 nan 0.000 0.519 141 L N 2.935 124.218 121.223 0.100 0.000 2.255 141 L HA 0.401 4.745 4.340 0.007 0.000 0.289 141 L C 0.730 177.651 176.870 0.085 0.000 1.046 141 L CA -0.415 54.474 54.840 0.082 0.000 0.816 141 L CB 0.793 42.895 42.059 0.072 0.000 1.197 141 L HN 0.715 nan 8.230 nan 0.000 0.427 142 S N 1.912 117.663 115.700 0.084 0.000 2.971 142 S HA 0.442 4.916 4.470 0.007 0.000 0.320 142 S C 0.557 175.193 174.600 0.060 0.000 1.111 142 S CA -0.941 57.307 58.200 0.081 0.000 0.870 142 S CB 1.469 64.733 63.200 0.106 0.000 1.331 142 S HN 0.453 nan 8.310 nan 0.000 0.635 143 K N 0.072 120.500 120.400 0.046 0.000 2.432 143 K HA 0.180 4.504 4.320 0.007 0.000 0.196 143 K C 1.464 178.088 176.600 0.040 0.000 1.038 143 K CA 0.289 56.595 56.287 0.032 0.000 0.986 143 K CB -0.006 32.503 32.500 0.014 0.000 0.782 143 K HN 0.308 nan 8.250 nan 0.000 0.485 144 R N -0.201 120.337 120.500 0.064 0.000 2.250 144 R HA 0.107 4.451 4.340 0.007 0.000 0.194 144 R C 0.390 176.738 176.300 0.079 0.000 0.927 144 R CA 0.553 56.703 56.100 0.084 0.000 1.052 144 R CB 0.568 30.957 30.300 0.149 0.000 1.055 144 R HN -0.080 nan 8.270 nan 0.000 0.537 145 T N 2.925 117.527 114.554 0.080 0.000 2.786 145 T HA 0.300 4.654 4.350 0.007 0.000 0.283 145 T C -0.289 174.442 174.700 0.052 0.000 0.992 145 T CA -0.847 61.290 62.100 0.062 0.000 0.954 145 T CB 1.555 70.464 68.868 0.067 0.000 0.934 145 T HN 0.190 nan 8.240 nan 0.000 0.440 146 N N 1.840 120.564 118.700 0.039 0.000 2.563 146 N HA 0.239 4.983 4.740 0.007 0.000 0.288 146 N C 1.095 176.623 175.510 0.031 0.000 1.246 146 N CA -0.994 52.076 53.050 0.034 0.000 0.946 146 N CB 0.547 39.050 38.487 0.027 0.000 1.213 146 N HN 0.303 nan 8.380 nan 0.000 0.578 147 Q N -0.303 119.515 119.800 0.029 0.000 2.096 147 Q HA -0.147 4.197 4.340 0.007 0.000 0.204 147 Q C 1.278 177.289 176.000 0.018 0.000 0.982 147 Q CA 1.568 57.387 55.803 0.027 0.000 0.850 147 Q CB -0.056 28.698 28.738 0.026 0.000 0.901 147 Q HN 0.505 nan 8.270 nan 0.000 0.422 148 R N -0.265 120.243 120.500 0.013 0.000 2.081 148 R HA -0.069 4.275 4.340 0.007 0.000 0.235 148 R C 2.234 178.533 176.300 -0.002 0.000 1.131 148 R CA 1.373 57.475 56.100 0.004 0.000 0.960 148 R CB -1.246 29.055 30.300 0.003 0.000 0.856 148 R HN 0.470 nan 8.270 nan 0.000 0.436 149 G N -0.154 108.649 108.800 0.004 0.000 2.418 149 G HA2 -0.222 3.742 3.960 0.007 0.000 0.217 149 G HA3 -0.222 3.742 3.960 0.007 0.000 0.217 149 G C 1.525 176.421 174.900 -0.006 0.000 1.158 149 G CA 0.918 46.017 45.100 -0.001 0.000 0.771 149 G HN 0.449 nan 8.290 nan 0.000 0.545 150 A N 0.369 123.193 122.820 0.007 0.000 1.969 150 A HA 0.061 4.385 4.320 0.007 0.000 0.218 150 A C 2.104 179.684 177.584 -0.007 0.000 1.169 150 A CA 1.860 53.901 52.037 0.008 0.000 0.635 150 A CB -0.326 18.694 19.000 0.033 0.000 0.810 150 A HN 0.458 nan 8.150 nan 0.000 0.445 151 E N -0.176 120.021 120.200 -0.006 0.000 2.072 151 E HA -0.135 4.220 4.350 0.007 0.000 0.191 151 E C 1.820 178.397 176.600 -0.038 0.000 0.985 151 E CA 1.109 57.501 56.400 -0.013 0.000 0.801 151 E CB -0.179 29.517 29.700 -0.007 0.000 0.750 151 E HN 0.678 nan 8.360 nan 0.000 0.452 152 I N 1.083 121.624 120.570 -0.047 0.000 2.286 152 I HA -0.262 3.912 4.170 0.007 0.000 0.248 152 I C 2.558 178.602 176.117 -0.122 0.000 1.115 152 I CA 0.599 61.852 61.300 -0.077 0.000 1.392 152 I CB -0.164 37.795 38.000 -0.068 0.000 1.065 152 I HN 0.251 nan 8.210 nan 0.000 0.418 153 L N 0.809 121.971 121.223 -0.102 0.000 2.046 153 L HA -0.211 4.133 4.340 0.007 0.000 0.208 153 L C 2.742 179.520 176.870 -0.153 0.000 1.077 153 L CA 1.712 56.471 54.840 -0.134 0.000 0.747 153 L CB -0.287 41.717 42.059 -0.092 0.000 0.896 153 L HN 0.217 nan 8.230 nan 0.000 0.432 154 A N -0.533 122.232 122.820 -0.092 0.000 1.933 154 A HA -0.243 4.081 4.320 0.007 0.000 0.218 154 A C 1.825 179.374 177.584 -0.059 0.000 1.175 154 A CA 1.948 53.957 52.037 -0.046 0.000 0.628 154 A CB -0.669 18.328 19.000 -0.006 0.000 0.814 154 A HN 0.512 nan 8.150 nan 0.000 0.444 155 D N -0.773 119.572 120.400 -0.091 0.000 2.219 155 D HA -0.055 4.589 4.640 0.007 0.000 0.205 155 D C 1.837 178.032 176.300 -0.175 0.000 0.970 155 D CA 1.627 55.566 54.000 -0.100 0.000 0.851 155 D CB -0.337 40.408 40.800 -0.091 0.000 0.943 155 D HN 0.424 nan 8.370 nan 0.000 0.488 156 T N -0.606 113.757 114.554 -0.318 0.000 2.937 156 T HA 0.025 4.379 4.350 0.007 0.000 0.260 156 T C 0.689 174.978 174.700 -0.686 0.000 1.051 156 T CA 0.469 62.215 62.100 -0.591 0.000 1.141 156 T CB -0.017 68.303 68.868 -0.913 0.000 0.879 156 T HN 0.084 nan 8.240 nan 0.000 0.459 157 F N 1.667 121.560 119.950 -0.094 0.000 2.434 157 F HA 0.413 4.944 4.527 0.007 0.000 0.316 157 F C 0.944 176.810 175.800 0.111 0.000 1.222 157 F CA -1.004 57.008 58.000 0.020 0.000 1.207 157 F CB 0.634 39.576 39.000 -0.097 0.000 1.466 157 F HN -0.189 nan 8.300 nan 0.000 0.545 158 K N -0.225 120.269 120.400 0.156 0.000 2.211 158 K HA -0.150 4.174 4.320 0.007 0.000 0.204 158 K C 1.120 177.794 176.600 0.122 0.000 1.047 158 K CA 1.129 57.481 56.287 0.108 0.000 0.935 158 K CB -0.166 32.359 32.500 0.042 0.000 0.728 158 K HN 0.285 nan 8.250 nan 0.000 0.452 159 D N -0.736 119.748 120.400 0.139 0.000 2.371 159 D HA -0.062 4.582 4.640 0.007 0.000 0.221 159 D C -0.289 175.895 176.300 -0.193 0.000 0.986 159 D CA 0.783 54.751 54.000 -0.054 0.000 0.899 159 D CB 0.082 40.790 40.800 -0.153 0.000 0.902 159 D HN 0.209 nan 8.370 nan 0.000 0.530 160 Y N -0.155 120.278 120.300 0.221 0.000 2.485 160 Y HA 0.526 5.079 4.550 0.004 0.000 0.345 160 Y C 0.281 176.310 175.900 0.215 0.000 0.998 160 Y CA -1.468 56.788 58.100 0.260 0.000 1.059 160 Y CB 1.448 40.204 38.460 0.495 0.000 1.234 160 Y HN -0.255 nan 8.280 nan 0.000 0.461 161 A N 1.884 124.887 122.820 0.305 0.000 2.388 161 A HA 0.618 4.942 4.320 0.007 0.000 0.257 161 A C -0.898 176.810 177.584 0.207 0.000 1.095 161 A CA -0.350 51.795 52.037 0.180 0.000 0.791 161 A CB 0.127 19.183 19.000 0.093 0.000 1.029 161 A HN 0.523 nan 8.150 nan 0.000 0.489 162 V N 2.410 122.408 119.914 0.140 0.000 2.483 162 V HA 0.519 4.643 4.120 0.007 0.000 0.297 162 V C -0.121 176.019 176.094 0.078 0.000 1.027 162 V CA -0.358 62.013 62.300 0.119 0.000 0.855 162 V CB 1.785 33.656 31.823 0.080 0.000 0.995 162 V HN 0.920 nan 8.190 nan 0.000 0.424 163 S N 2.319 118.062 115.700 0.071 0.000 2.513 163 S HA 0.705 5.179 4.470 0.007 0.000 0.299 163 S C 0.038 174.769 174.600 0.218 0.000 1.087 163 S CA -0.731 57.557 58.200 0.148 0.000 1.012 163 S CB 2.086 65.412 63.200 0.210 0.000 1.044 163 S HN 0.922 nan 8.310 nan 0.000 0.485 164 T N -0.592 114.069 114.554 0.179 0.000 2.922 164 T HA 0.770 5.124 4.350 0.007 0.000 0.285 164 T C -0.448 174.357 174.700 0.175 0.000 1.005 164 T CA -0.656 61.543 62.100 0.165 0.000 1.061 164 T CB 0.782 69.717 68.868 0.112 0.000 1.007 164 T HN 0.339 nan 8.240 nan 0.000 0.502 165 V N 2.794 122.801 119.914 0.155 0.000 2.668 165 V HA 0.432 4.556 4.120 0.007 0.000 0.304 165 V C -2.681 173.485 176.094 0.120 0.000 1.071 165 V CA -2.082 60.296 62.300 0.130 0.000 0.894 165 V CB 1.943 33.841 31.823 0.124 0.000 1.008 165 V HN 0.782 nan 8.190 nan 0.000 0.425 166 P HA 0.254 nan 4.420 nan 0.000 0.271 166 P C -0.804 176.574 177.300 0.130 0.000 1.216 166 P CA -0.078 63.078 63.100 0.093 0.000 0.776 166 P CB 0.820 32.557 31.700 0.061 0.000 0.881 167 V N 4.838 124.836 119.914 0.140 0.000 2.347 167 V HA 0.286 4.410 4.120 0.007 0.000 0.280 167 V C 0.117 176.285 176.094 0.124 0.000 1.021 167 V CA -0.392 62.030 62.300 0.203 0.000 0.847 167 V CB 1.595 33.538 31.823 0.199 0.000 0.990 167 V HN 0.231 nan 8.190 nan 0.000 0.444 168 V N 3.803 123.769 119.914 0.086 0.000 2.604 168 V HA 0.497 4.622 4.120 0.007 0.000 0.305 168 V C 0.077 176.174 176.094 0.004 0.000 1.043 168 V CA -0.681 61.633 62.300 0.022 0.000 0.888 168 V CB 1.713 33.523 31.823 -0.022 0.000 0.995 168 V HN 0.943 nan 8.190 nan 0.000 0.429 169 D N 1.997 122.401 120.400 0.007 0.000 2.772 169 D HA -0.171 4.473 4.640 0.007 0.000 0.233 169 D C 0.024 176.339 176.300 0.026 0.000 1.143 169 D CA 1.481 55.481 54.000 0.000 0.000 0.700 169 D CB -0.565 40.219 40.800 -0.027 0.000 1.076 169 D HN 1.087 nan 8.370 nan 0.000 0.430 170 A N -1.034 121.822 122.820 0.060 0.000 2.608 170 A HA 0.512 4.836 4.320 0.007 0.000 0.292 170 A C 0.405 178.010 177.584 0.034 0.000 1.066 170 A CA -0.508 51.584 52.037 0.092 0.000 0.676 170 A CB 0.863 20.025 19.000 0.270 0.000 1.277 170 A HN 0.032 nan 8.150 nan 0.000 0.413 171 L N 0.820 122.008 121.223 -0.059 0.000 2.005 171 L HA 0.182 4.526 4.340 0.007 0.000 0.207 171 L C 0.747 177.472 176.870 -0.241 0.000 1.072 171 L CA 2.264 56.964 54.840 -0.235 0.000 0.744 171 L CB -0.539 41.256 42.059 -0.439 0.000 0.895 171 L HN 0.799 nan 8.230 nan 0.000 0.433 172 H N -3.217 115.846 119.070 -0.013 0.000 2.894 172 H HA 0.257 4.817 4.556 0.006 0.000 0.368 172 H C 0.424 175.652 175.328 -0.167 0.000 1.181 172 H CA -0.577 55.438 56.048 -0.056 0.000 1.146 172 H CB 1.307 31.020 29.762 -0.081 0.000 1.839 172 H HN -0.004 nan 8.280 nan 0.000 0.557 173 L N 1.150 122.339 121.223 -0.056 0.000 2.042 173 L HA -0.121 4.223 4.340 0.007 0.000 0.210 173 L C 1.229 177.651 176.870 -0.746 0.000 1.076 173 L CA 1.924 56.522 54.840 -0.403 0.000 0.749 173 L CB -0.378 41.582 42.059 -0.165 0.000 0.893 173 L HN 0.504 nan 8.230 nan 0.000 0.432 174 K N -0.913 119.288 120.400 -0.332 0.000 2.522 174 K HA 0.096 4.421 4.320 0.007 0.000 0.194 174 K C 1.635 178.115 176.600 -0.199 0.000 1.026 174 K CA 0.456 56.583 56.287 -0.268 0.000 1.119 174 K CB 0.006 32.439 32.500 -0.111 0.000 0.856 174 K HN 0.280 nan 8.250 nan 0.000 0.513 175 S N 0.624 116.193 115.700 -0.218 0.000 2.522 175 S HA -0.040 4.434 4.470 0.007 0.000 0.227 175 S C 0.768 175.387 174.600 0.033 0.000 0.986 175 S CA 0.556 58.732 58.200 -0.041 0.000 0.929 175 S CB -0.018 63.210 63.200 0.047 0.000 0.769 175 S HN 0.498 nan 8.310 nan 0.000 0.529 176 F N -0.463 119.491 119.950 0.006 0.000 2.880 176 F HA 0.554 5.085 4.527 0.006 0.000 0.328 176 F C 0.012 175.801 175.800 -0.018 0.000 1.146 176 F CA -1.652 56.338 58.000 -0.017 0.000 1.135 176 F CB -0.517 38.466 39.000 -0.028 0.000 1.151 176 F HN 0.220 nan 8.300 nan 0.000 0.523 177 C N 0.020 119.236 119.300 -0.139 0.000 3.312 177 C HA 0.917 5.381 4.460 0.007 0.000 0.332 177 C C -0.623 174.327 174.990 -0.067 0.000 1.340 177 C CA -0.343 58.637 59.018 -0.063 0.000 1.265 177 C CB 1.376 29.072 27.740 -0.074 0.000 1.563 177 C HN 1.035 nan 8.230 nan 0.000 0.471 178 S N 1.045 116.736 115.700 -0.013 0.000 2.645 178 S HA 0.625 5.099 4.470 0.007 0.000 0.268 178 S C -1.398 173.230 174.600 0.047 0.000 1.110 178 S CA -0.733 57.482 58.200 0.025 0.000 0.823 178 S CB 0.783 64.020 63.200 0.063 0.000 1.091 178 S HN 1.079 nan 8.310 nan 0.000 0.466 179 M N 1.684 121.343 119.600 0.097 0.000 2.185 179 M HA 0.563 5.047 4.480 0.007 0.000 0.357 179 M C 0.958 177.343 176.300 0.143 0.000 1.260 179 M CA -0.339 55.031 55.300 0.116 0.000 1.124 179 M CB 0.622 33.384 32.600 0.269 0.000 1.600 179 M HN 1.085 nan 8.290 nan 0.000 0.467 180 A N 2.161 125.016 122.820 0.058 0.000 2.431 180 A HA 0.627 4.951 4.320 0.007 0.000 0.239 180 A C 0.788 178.314 177.584 -0.096 0.000 1.230 180 A CA 0.486 52.560 52.037 0.062 0.000 0.928 180 A CB 0.260 19.283 19.000 0.039 0.000 1.006 180 A HN 0.882 nan 8.150 nan 0.000 0.520 181 G N -1.631 106.969 108.800 -0.333 0.000 2.451 181 G HA2 0.424 4.389 3.960 0.007 0.000 0.292 181 G HA3 0.424 4.389 3.960 0.007 0.000 0.292 181 G C -2.715 171.965 174.900 -0.368 0.000 1.427 181 G CA -0.317 44.384 45.100 -0.665 0.000 0.792 181 G HN -0.188 nan 8.290 nan 0.000 0.498 182 P HA -0.098 nan 4.420 nan 0.000 0.217 182 P C 0.864 178.070 177.300 -0.156 0.000 1.151 182 P CA 1.659 64.721 63.100 -0.063 0.000 0.849 182 P CB 0.294 32.024 31.700 0.050 0.000 0.787 183 N N -2.122 116.558 118.700 -0.034 0.000 2.377 183 N HA 0.162 4.906 4.740 0.007 0.000 0.259 183 N C -1.236 174.352 175.510 0.129 0.000 1.332 183 N CA -0.226 52.874 53.050 0.084 0.000 0.877 183 N CB -0.076 38.452 38.487 0.069 0.000 1.299 183 N HN -0.138 nan 8.380 nan 0.000 0.501 184 L N 1.201 122.452 121.223 0.046 0.000 2.343 184 L HA 0.628 4.973 4.340 0.007 0.000 0.278 184 L C -1.257 175.611 176.870 -0.004 0.000 0.996 184 L CA -0.566 54.294 54.840 0.032 0.000 0.831 184 L CB 1.166 43.234 42.059 0.017 0.000 1.232 184 L HN 0.037 nan 8.230 nan 0.000 0.413 185 I N 5.074 125.636 120.570 -0.013 0.000 2.339 185 I HA 0.538 4.712 4.170 0.007 0.000 0.290 185 I C 0.347 176.442 176.117 -0.037 0.000 0.994 185 I CA -0.609 60.656 61.300 -0.059 0.000 1.191 185 I CB 1.724 39.643 38.000 -0.136 0.000 1.343 185 I HN 0.771 nan 8.210 nan 0.000 0.458 186 A N 7.228 130.039 122.820 -0.014 0.000 2.363 186 A HA 0.688 5.012 4.320 0.007 0.000 0.270 186 A C -0.680 176.904 177.584 -0.001 0.000 1.121 186 A CA -0.074 51.957 52.037 -0.010 0.000 0.800 186 A CB 0.584 19.622 19.000 0.062 0.000 1.052 186 A HN 0.646 nan 8.150 nan 0.000 0.493 187 I N 1.080 121.644 120.570 -0.009 0.000 2.827 187 I HA 0.644 4.818 4.170 0.007 0.000 0.298 187 I C 0.467 176.596 176.117 0.020 0.000 1.235 187 I CA 0.048 61.367 61.300 0.031 0.000 1.021 187 I CB 2.028 40.035 38.000 0.012 0.000 1.259 187 I HN 0.782 nan 8.210 nan 0.000 0.427 188 G N 2.977 111.817 108.800 0.066 0.000 2.621 188 G HA2 0.395 4.360 3.960 0.007 0.000 0.271 188 G HA3 0.395 4.360 3.960 0.007 0.000 0.271 188 G C 0.029 174.908 174.900 -0.034 0.000 1.236 188 G CA -0.092 45.015 45.100 0.012 0.000 0.958 188 G HN 0.629 nan 8.290 nan 0.000 0.512 189 S N -0.837 114.832 115.700 -0.052 0.000 2.539 189 S HA 0.150 4.624 4.470 0.007 0.000 0.221 189 S C 1.461 176.015 174.600 -0.077 0.000 0.987 189 S CA 0.145 58.308 58.200 -0.061 0.000 0.929 189 S CB 0.003 63.174 63.200 -0.049 0.000 0.832 189 S HN 0.926 nan 8.310 nan 0.000 0.492 190 S N 1.556 117.198 115.700 -0.096 0.000 2.580 190 S HA 0.112 4.586 4.470 0.007 0.000 0.266 190 S C 1.046 175.566 174.600 -0.133 0.000 1.354 190 S CA -0.346 57.788 58.200 -0.110 0.000 1.008 190 S CB 0.673 63.795 63.200 -0.131 0.000 0.898 190 S HN 0.462 nan 8.310 nan 0.000 0.555 191 E N 1.134 121.267 120.200 -0.112 0.000 2.058 191 E HA -0.212 4.142 4.350 0.007 0.000 0.194 191 E C 2.046 178.554 176.600 -0.153 0.000 0.997 191 E CA 1.727 58.062 56.400 -0.108 0.000 0.801 191 E CB -0.413 29.238 29.700 -0.081 0.000 0.746 191 E HN 0.887 nan 8.360 nan 0.000 0.450 192 S N 0.545 116.126 115.700 -0.198 0.000 2.368 192 S HA -0.080 4.394 4.470 0.007 0.000 0.224 192 S C 2.244 176.563 174.600 -0.468 0.000 1.029 192 S CA 0.943 58.976 58.200 -0.279 0.000 0.988 192 S CB -0.361 62.671 63.200 -0.280 0.000 0.838 192 S HN 0.405 nan 8.310 nan 0.000 0.462 193 A N 1.755 124.229 122.820 -0.577 0.000 1.902 193 A HA -0.086 4.238 4.320 0.007 0.000 0.217 193 A C 2.415 179.815 177.584 -0.307 0.000 1.181 193 A CA 1.394 52.998 52.037 -0.722 0.000 0.623 193 A CB -0.662 18.081 19.000 -0.428 0.000 0.818 193 A HN 0.479 nan 8.150 nan 0.000 0.443 194 Q N -0.110 119.569 119.800 -0.201 0.000 2.119 194 Q HA -0.118 4.226 4.340 0.007 0.000 0.201 194 Q C 1.957 177.894 176.000 -0.104 0.000 0.972 194 Q CA 1.472 57.205 55.803 -0.118 0.000 0.847 194 Q CB -0.290 28.392 28.738 -0.092 0.000 0.903 194 Q HN 0.710 nan 8.270 nan 0.000 0.433 195 K N 0.423 120.749 120.400 -0.124 0.000 2.026 195 K HA -0.084 4.241 4.320 0.007 0.000 0.208 195 K C 2.100 178.657 176.600 -0.071 0.000 1.048 195 K CA 1.182 57.416 56.287 -0.088 0.000 0.929 195 K CB -0.136 32.310 32.500 -0.089 0.000 0.713 195 K HN 0.125 nan 8.250 nan 0.000 0.439 196 A N 1.374 124.139 122.820 -0.091 0.000 1.902 196 A HA -0.167 4.157 4.320 0.007 0.000 0.217 196 A C 2.091 179.658 177.584 -0.028 0.000 1.181 196 A CA 1.225 53.256 52.037 -0.010 0.000 0.623 196 A CB -0.545 18.521 19.000 0.110 0.000 0.818 196 A HN 0.267 nan 8.150 nan 0.000 0.443 197 L N -0.060 121.137 121.223 -0.043 0.000 2.017 197 L HA -0.160 4.184 4.340 0.007 0.000 0.208 197 L C 2.197 179.015 176.870 -0.087 0.000 1.073 197 L CA 2.389 57.181 54.840 -0.079 0.000 0.745 197 L CB -0.542 41.483 42.059 -0.057 0.000 0.894 197 L HN 0.342 nan 8.230 nan 0.000 0.432 198 K N -0.474 119.892 120.400 -0.057 0.000 2.103 198 K HA -0.153 4.171 4.320 0.007 0.000 0.207 198 K C 2.087 178.671 176.600 -0.027 0.000 1.048 198 K CA 1.904 58.169 56.287 -0.037 0.000 0.930 198 K CB -0.332 32.150 32.500 -0.030 0.000 0.716 198 K HN 0.399 nan 8.250 nan 0.000 0.444 199 I N 0.800 121.352 120.570 -0.030 0.000 2.252 199 I HA -0.280 3.894 4.170 0.007 0.000 0.245 199 I C 2.408 178.519 176.117 -0.011 0.000 1.102 199 I CA 1.218 62.516 61.300 -0.003 0.000 1.385 199 I CB -0.157 37.850 38.000 0.012 0.000 1.064 199 I HN 0.171 nan 8.210 nan 0.000 0.414 200 M N -0.213 119.305 119.600 -0.136 0.000 2.117 200 M HA -0.263 4.221 4.480 0.007 0.000 0.262 200 M C 2.317 178.575 176.300 -0.070 0.000 1.065 200 M CA 1.871 56.965 55.300 -0.344 0.000 1.114 200 M CB -0.473 31.527 32.600 -1.001 0.000 1.361 200 M HN 0.269 nan 8.290 nan 0.000 0.408 201 Q N -0.146 119.631 119.800 -0.039 0.000 2.224 201 Q HA -0.231 4.113 4.340 0.007 0.000 0.203 201 Q C 2.000 178.062 176.000 0.102 0.000 0.970 201 Q CA 1.443 57.293 55.803 0.078 0.000 0.865 201 Q CB -0.264 28.498 28.738 0.039 0.000 0.922 201 Q HN 0.628 nan 8.270 nan 0.000 0.445 202 Q N 0.238 120.083 119.800 0.074 0.000 2.123 202 Q HA -0.103 4.241 4.340 0.007 0.000 0.199 202 Q C 1.894 177.962 176.000 0.113 0.000 0.966 202 Q CA 0.983 56.831 55.803 0.076 0.000 0.845 202 Q CB 0.137 28.906 28.738 0.052 0.000 0.907 202 Q HN 0.222 nan 8.270 nan 0.000 0.439 203 M N 0.450 120.147 119.600 0.162 0.000 2.394 203 M HA 0.102 4.587 4.480 0.007 0.000 0.264 203 M C 0.881 177.320 176.300 0.231 0.000 1.073 203 M CA 0.445 55.865 55.300 0.201 0.000 1.111 203 M CB -0.284 32.477 32.600 0.268 0.000 1.401 203 M HN 0.092 nan 8.290 nan 0.000 0.448 204 S N 0.226 116.102 115.700 0.294 0.000 2.525 204 S HA 0.193 4.667 4.470 0.007 0.000 0.290 204 S C 0.114 174.833 174.600 0.198 0.000 1.152 204 S CA -0.536 57.842 58.200 0.297 0.000 1.072 204 S CB 1.281 64.803 63.200 0.535 0.000 1.027 204 S HN 0.170 nan 8.310 nan 0.000 0.500 205 D N 1.224 121.712 120.400 0.147 0.000 2.349 205 D HA 0.126 4.771 4.640 0.007 0.000 0.224 205 D C -0.001 176.342 176.300 0.072 0.000 1.029 205 D CA 0.514 54.568 54.000 0.089 0.000 0.879 205 D CB 0.081 40.920 40.800 0.065 0.000 0.906 205 D HN 0.630 nan 8.370 nan 0.000 0.528 206 H N 0.366 119.426 119.070 -0.016 0.000 2.467 206 H HA 0.334 4.894 4.556 0.006 0.000 0.331 206 H C -0.405 174.798 175.328 -0.209 0.000 1.120 206 H CA -0.808 55.135 56.048 -0.174 0.000 1.270 206 H CB 0.709 30.264 29.762 -0.345 0.000 1.466 206 H HN -0.235 nan 8.280 nan 0.000 0.504 207 R N 5.072 125.046 120.500 -0.876 0.000 2.198 207 R HA 0.182 4.526 4.340 0.007 0.000 0.339 207 R C -1.233 174.703 176.300 -0.607 0.000 1.020 207 R CA -0.440 55.349 56.100 -0.519 0.000 0.864 207 R CB 0.035 30.126 30.300 -0.347 0.000 1.105 207 R HN 0.598 nan 8.270 nan 0.000 0.463 208 Y N 1.844 122.073 120.300 -0.118 0.000 2.352 208 Y HA 0.203 4.756 4.550 0.006 0.000 0.326 208 Y C 0.629 176.498 175.900 -0.051 0.000 1.166 208 Y CA -0.383 57.699 58.100 -0.029 0.000 1.182 208 Y CB 1.134 39.615 38.460 0.036 0.000 1.216 208 Y HN 0.478 nan 8.280 nan 0.000 0.474 209 D N 1.896 122.369 120.400 0.122 0.000 2.312 209 D HA 0.299 4.943 4.640 0.007 0.000 0.248 209 D C -0.778 175.553 176.300 0.051 0.000 1.086 209 D CA -0.319 53.711 54.000 0.051 0.000 0.948 209 D CB 1.337 42.156 40.800 0.031 0.000 1.162 209 D HN 0.453 nan 8.370 nan 0.000 0.446 210 K N 0.406 120.811 120.400 0.010 0.000 2.375 210 K HA 0.523 4.848 4.320 0.007 0.000 0.249 210 K C -1.009 175.565 176.600 -0.042 0.000 0.942 210 K CA -0.914 55.364 56.287 -0.015 0.000 0.806 210 K CB 2.200 34.685 32.500 -0.024 0.000 1.227 210 K HN 0.092 nan 8.250 nan 0.000 0.430 211 L N 1.897 123.079 121.223 -0.068 0.000 2.324 211 L HA 0.325 4.669 4.340 0.007 0.000 0.274 211 L C -1.151 175.636 176.870 -0.138 0.000 1.012 211 L CA 0.111 54.876 54.840 -0.124 0.000 0.859 211 L CB 1.344 43.304 42.059 -0.166 0.000 1.224 211 L HN 0.562 nan 8.230 nan 0.000 0.429 212 T N 4.546 119.026 114.554 -0.123 0.000 2.771 212 T HA 0.569 4.923 4.350 0.007 0.000 0.291 212 T C -0.143 174.477 174.700 -0.134 0.000 0.954 212 T CA -0.321 61.716 62.100 -0.105 0.000 1.045 212 T CB 1.027 69.851 68.868 -0.074 0.000 0.917 212 T HN 0.463 nan 8.240 nan 0.000 0.484 213 V N 2.272 122.115 119.914 -0.118 0.000 2.715 213 V HA 0.608 4.732 4.120 0.007 0.000 0.310 213 V C -1.982 174.072 176.094 -0.067 0.000 1.054 213 V CA -2.433 59.799 62.300 -0.113 0.000 0.928 213 V CB 1.939 33.692 31.823 -0.117 0.000 1.007 213 V HN 0.481 nan 8.190 nan 0.000 0.437 214 P HA 0.022 nan 4.420 nan 0.000 0.225 214 P C -0.121 177.155 177.300 -0.040 0.000 1.156 214 P CA 0.837 63.917 63.100 -0.033 0.000 0.787 214 P CB 0.325 32.020 31.700 -0.009 0.000 0.802 215 D N 0.877 121.230 120.400 -0.077 0.000 2.392 215 D HA 0.064 4.709 4.640 0.007 0.000 0.228 215 D C 0.430 176.624 176.300 -0.178 0.000 1.074 215 D CA -0.370 53.532 54.000 -0.164 0.000 0.838 215 D CB 1.472 42.042 40.800 -0.383 0.000 1.067 215 D HN -0.169 nan 8.370 nan 0.000 0.511 216 D N 1.030 121.372 120.400 -0.097 0.000 2.154 216 D HA -0.196 4.448 4.640 0.007 0.000 0.190 216 D C 2.181 178.466 176.300 -0.025 0.000 1.003 216 D CA 1.890 55.879 54.000 -0.019 0.000 0.849 216 D CB -0.143 40.674 40.800 0.028 0.000 0.942 216 D HN 0.486 nan 8.370 nan 0.000 0.446 217 T N -1.963 112.525 114.554 -0.110 0.000 3.007 217 T HA 0.067 4.422 4.350 0.007 0.000 0.270 217 T C 1.766 176.384 174.700 -0.136 0.000 1.107 217 T CA 1.064 63.109 62.100 -0.092 0.000 1.118 217 T CB -0.176 68.662 68.868 -0.051 0.000 0.889 217 T HN 0.124 nan 8.240 nan 0.000 0.506 218 A N 0.748 123.401 122.820 -0.280 0.000 2.238 218 A HA 0.688 5.012 4.320 0.007 0.000 0.208 218 A C 2.410 180.063 177.584 0.115 0.000 1.177 218 A CA 0.670 52.639 52.037 -0.112 0.000 0.804 218 A CB -0.737 18.158 19.000 -0.175 0.000 0.823 218 A HN 0.671 nan 8.150 nan 0.000 0.482 219 A N -0.127 122.732 122.820 0.065 0.000 2.238 219 A HA 0.047 4.371 4.320 0.007 0.000 0.208 219 A C 0.978 178.635 177.584 0.122 0.000 1.177 219 A CA 0.075 52.182 52.037 0.117 0.000 0.804 219 A CB -0.314 18.730 19.000 0.072 0.000 0.823 219 A HN 0.450 nan 8.150 nan 0.000 0.482 220 N N 0.934 119.689 118.700 0.091 0.000 2.439 220 N HA 0.347 5.091 4.740 0.007 0.000 0.249 220 N C -0.585 174.981 175.510 0.093 0.000 1.003 220 N CA 0.240 53.336 53.050 0.076 0.000 0.942 220 N CB 0.900 39.416 38.487 0.048 0.000 1.115 220 N HN 0.502 nan 8.380 nan 0.000 0.505 221 C N 2.514 121.877 119.300 0.105 0.000 3.213 221 C HA 0.694 5.159 4.460 0.007 0.000 0.319 221 C C -0.296 174.755 174.990 0.102 0.000 1.386 221 C CA -1.061 58.007 59.018 0.082 0.000 1.494 221 C CB 0.407 28.195 27.740 0.080 0.000 1.905 221 C HN 0.568 nan 8.230 nan 0.000 0.456 222 I N 1.586 122.204 120.570 0.081 0.000 2.389 222 I HA 0.364 4.538 4.170 0.007 0.000 0.288 222 I C -1.166 175.006 176.117 0.092 0.000 0.999 222 I CA -0.296 61.045 61.300 0.069 0.000 1.129 222 I CB 1.378 39.380 38.000 0.004 0.000 1.288 222 I HN 0.774 nan 8.210 nan 0.000 0.444 223 Y N 7.852 128.153 120.300 0.000 0.000 2.341 223 Y HA 0.757 5.311 4.550 0.007 0.000 0.337 223 Y C -1.497 174.345 175.900 -0.096 0.000 1.014 223 Y CA -0.729 57.372 58.100 0.001 0.000 1.111 223 Y CB 1.030 39.518 38.460 0.047 0.000 1.194 223 Y HN 0.397 nan 8.280 nan 0.000 0.462 224 L N 5.434 126.060 121.223 -0.995 0.000 2.434 224 L HA 0.388 4.732 4.340 0.007 0.000 0.260 224 L C -1.199 175.131 176.870 -0.901 0.000 0.983 224 L CA -1.060 53.262 54.840 -0.864 0.000 0.820 224 L CB 2.239 44.054 42.059 -0.406 0.000 1.361 224 L HN 0.601 nan 8.230 nan 0.000 0.410 225 N N 3.270 121.581 118.700 -0.649 0.000 2.511 225 N HA 0.439 5.183 4.740 0.007 0.000 0.249 225 N C -1.389 174.018 175.510 -0.170 0.000 0.971 225 N CA -0.357 52.500 53.050 -0.322 0.000 0.938 225 N CB 0.787 39.147 38.487 -0.212 0.000 1.131 225 N HN 0.360 nan 8.380 nan 0.000 0.505 226 I N 4.215 124.722 120.570 -0.104 0.000 2.378 226 I HA 0.400 4.574 4.170 0.007 0.000 0.291 226 I C -2.125 173.973 176.117 -0.032 0.000 0.992 226 I CA -2.350 58.904 61.300 -0.077 0.000 1.154 226 I CB 1.480 39.428 38.000 -0.087 0.000 1.315 226 I HN 0.256 nan 8.210 nan 0.000 0.448 227 P HA 0.024 nan 4.420 nan 0.000 0.265 227 P C 0.695 177.986 177.300 -0.015 0.000 1.193 227 P CA 0.766 63.858 63.100 -0.012 0.000 0.765 227 P CB 0.618 32.310 31.700 -0.014 0.000 0.823 228 S N 0.773 116.468 115.700 -0.008 0.000 2.596 228 S HA -0.242 4.233 4.470 0.007 0.000 0.260 228 S C 0.894 175.489 174.600 -0.008 0.000 1.282 228 S CA 1.534 59.728 58.200 -0.010 0.000 1.357 228 S CB -2.178 61.013 63.200 -0.015 0.000 1.674 228 S HN 0.578 nan 8.310 nan 0.000 0.641 229 K N 0.979 121.375 120.400 -0.006 0.000 2.493 229 K HA 0.506 4.831 4.320 0.007 0.000 0.201 229 K C 1.376 177.987 176.600 0.019 0.000 1.355 229 K CA 0.443 56.730 56.287 0.001 0.000 0.953 229 K CB 0.995 33.489 32.500 -0.011 0.000 1.316 229 K HN 1.078 nan 8.250 nan 0.000 0.522 230 G N 1.398 110.218 108.800 0.033 0.000 2.484 230 G HA2 -0.248 3.717 3.960 0.007 0.000 0.225 230 G HA3 -0.248 3.717 3.960 0.007 0.000 0.225 230 G C -0.930 174.078 174.900 0.180 0.000 1.250 230 G CA -0.538 44.615 45.100 0.088 0.000 0.926 230 G HN 0.393 nan 8.290 nan 0.000 0.581 231 H N 0.013 119.082 119.070 -0.003 0.000 2.878 231 H HA 0.410 4.970 4.556 0.007 0.000 0.290 231 H C 0.084 175.472 175.328 0.100 0.000 1.065 231 H CA -0.188 55.894 56.048 0.058 0.000 1.477 231 H CB 0.839 30.593 29.762 -0.014 0.000 1.484 231 H HN 0.375 nan 8.280 nan 0.000 0.504 232 V N 4.937 124.932 119.914 0.135 0.000 2.667 232 V HA 0.236 4.361 4.120 0.007 0.000 0.308 232 V C -0.382 175.839 176.094 0.211 0.000 1.048 232 V CA -0.783 61.595 62.300 0.130 0.000 0.928 232 V CB 2.202 34.012 31.823 -0.021 0.000 1.004 232 V HN 0.420 nan 8.190 nan 0.000 0.444 233 L N 4.570 125.922 121.223 0.215 0.000 2.482 233 L HA 0.598 4.943 4.340 0.007 0.000 0.269 233 L C -1.170 175.755 176.870 0.091 0.000 0.967 233 L CA -0.136 54.819 54.840 0.193 0.000 0.851 233 L CB 1.567 43.753 42.059 0.211 0.000 1.242 233 L HN 0.477 nan 8.230 nan 0.000 0.404 234 L N 5.741 126.969 121.223 0.009 0.000 2.265 234 L HA 0.535 4.879 4.340 0.007 0.000 0.288 234 L C -0.240 176.570 176.870 -0.101 0.000 1.058 234 L CA 0.018 54.808 54.840 -0.082 0.000 0.809 234 L CB 0.694 42.703 42.059 -0.084 0.000 1.179 234 L HN 0.782 nan 8.230 nan 0.000 0.429 235 H N 1.285 120.220 119.070 -0.224 0.000 2.949 235 H HA 0.746 5.306 4.556 0.007 0.000 0.356 235 H C -0.626 174.563 175.328 -0.232 0.000 1.212 235 H CA -1.295 54.492 56.048 -0.435 0.000 1.136 235 H CB 0.871 29.980 29.762 -1.088 0.000 1.869 235 H HN 0.228 nan 8.280 nan 0.000 0.556 236 R N 0.615 121.100 120.500 -0.025 0.000 2.694 236 R HA 0.205 4.549 4.340 0.007 0.000 0.268 236 R C 0.121 176.522 176.300 0.167 0.000 1.061 236 R CA 0.189 56.350 56.100 0.101 0.000 1.133 236 R CB 0.281 30.741 30.300 0.267 0.000 1.020 236 R HN 0.970 nan 8.270 nan 0.000 0.475 237 T N -1.391 113.222 114.554 0.098 0.000 2.849 237 T HA 0.202 4.556 4.350 0.007 0.000 0.284 237 T C -1.757 173.023 174.700 0.134 0.000 1.004 237 T CA -1.616 60.538 62.100 0.089 0.000 1.021 237 T CB 1.155 70.034 68.868 0.018 0.000 1.013 237 T HN 0.190 nan 8.240 nan 0.000 0.527 238 P HA -0.019 nan 4.420 nan 0.000 0.218 238 P C 1.198 178.531 177.300 0.055 0.000 1.149 238 P CA 0.866 64.030 63.100 0.107 0.000 0.817 238 P CB 0.075 31.829 31.700 0.090 0.000 0.785 239 E N -0.319 119.895 120.200 0.024 0.000 2.106 239 E HA -0.165 4.190 4.350 0.007 0.000 0.192 239 E C 1.881 178.438 176.600 -0.072 0.000 0.984 239 E CA 1.204 57.594 56.400 -0.016 0.000 0.806 239 E CB -0.537 29.152 29.700 -0.019 0.000 0.750 239 E HN 0.421 nan 8.360 nan 0.000 0.458 240 E N -1.039 119.100 120.200 -0.101 0.000 2.051 240 E HA -0.039 4.315 4.350 0.007 0.000 0.189 240 E C -0.115 176.150 176.600 -0.560 0.000 0.979 240 E CA 0.720 56.928 56.400 -0.320 0.000 0.803 240 E CB 0.190 29.734 29.700 -0.260 0.000 0.761 240 E HN 0.264 nan 8.360 nan 0.000 0.451 241 Y N -0.643 119.697 120.300 0.066 0.000 2.628 241 Y HA 0.202 4.756 4.550 0.008 0.000 0.354 241 Y C -2.147 173.801 175.900 0.079 0.000 1.061 241 Y CA -1.943 56.201 58.100 0.073 0.000 1.251 241 Y CB 1.516 40.032 38.460 0.092 0.000 1.098 241 Y HN 0.024 nan 8.280 nan 0.000 0.626 242 P HA -0.216 nan 4.420 nan 0.000 0.215 242 P C 1.248 178.621 177.300 0.121 0.000 1.157 242 P CA 1.718 64.888 63.100 0.116 0.000 0.874 242 P CB 0.519 32.262 31.700 0.071 0.000 0.790 243 E N -0.723 119.551 120.200 0.123 0.000 2.150 243 E HA -0.062 4.292 4.350 0.007 0.000 0.193 243 E C 2.087 178.737 176.600 0.083 0.000 0.985 243 E CA 1.050 57.502 56.400 0.087 0.000 0.814 243 E CB -0.921 28.823 29.700 0.072 0.000 0.752 243 E HN 0.248 nan 8.360 nan 0.000 0.466 244 S N 0.851 116.631 115.700 0.133 0.000 2.395 244 S HA 0.027 4.501 4.470 0.007 0.000 0.225 244 S C 2.061 176.779 174.600 0.197 0.000 1.027 244 S CA 0.704 58.978 58.200 0.122 0.000 0.965 244 S CB -0.016 63.275 63.200 0.152 0.000 0.812 244 S HN 0.380 nan 8.310 nan 0.000 0.482 245 A N 2.070 125.034 122.820 0.240 0.000 1.940 245 A HA -0.147 4.177 4.320 0.007 0.000 0.219 245 A C 1.986 179.646 177.584 0.126 0.000 1.176 245 A CA 1.458 53.636 52.037 0.236 0.000 0.631 245 A CB -0.426 18.707 19.000 0.222 0.000 0.814 245 A HN 0.444 nan 8.150 nan 0.000 0.446 246 K N -0.429 120.020 120.400 0.082 0.000 2.097 246 K HA -0.084 4.240 4.320 0.007 0.000 0.206 246 K C 1.837 178.431 176.600 -0.010 0.000 1.049 246 K CA 1.407 57.716 56.287 0.037 0.000 0.933 246 K CB -0.360 32.157 32.500 0.028 0.000 0.717 246 K HN 0.347 nan 8.250 nan 0.000 0.442 247 V N 0.460 120.340 119.914 -0.056 0.000 2.295 247 V HA -0.257 3.867 4.120 0.007 0.000 0.246 247 V C 1.897 177.863 176.094 -0.214 0.000 1.049 247 V CA 1.682 63.884 62.300 -0.163 0.000 1.024 247 V CB -0.645 31.014 31.823 -0.273 0.000 0.648 247 V HN 0.238 nan 8.190 nan 0.000 0.447 248 Y N 0.749 120.941 120.300 -0.180 0.000 2.224 248 Y HA -0.186 4.368 4.550 0.007 0.000 0.289 248 Y C 2.584 178.344 175.900 -0.234 0.000 1.146 248 Y CA 1.621 59.536 58.100 -0.308 0.000 1.182 248 Y CB -0.274 37.754 38.460 -0.720 0.000 0.983 248 Y HN 0.328 nan 8.280 nan 0.000 0.524 249 E N 0.154 120.350 120.200 -0.007 0.000 2.265 249 E HA -0.177 4.177 4.350 0.007 0.000 0.196 249 E C 1.724 178.342 176.600 0.030 0.000 0.996 249 E CA 0.827 57.244 56.400 0.030 0.000 0.832 249 E CB -0.118 29.614 29.700 0.052 0.000 0.756 249 E HN 0.483 nan 8.360 nan 0.000 0.491 250 K N 0.498 120.902 120.400 0.006 0.000 2.365 250 K HA 0.019 4.343 4.320 0.007 0.000 0.199 250 K C 0.389 177.006 176.600 0.028 0.000 1.045 250 K CA 0.251 56.544 56.287 0.009 0.000 0.962 250 K CB 0.070 32.562 32.500 -0.013 0.000 0.759 250 K HN 0.125 nan 8.250 nan 0.000 0.469 251 L N 2.581 123.827 121.223 0.037 0.000 2.536 251 L HA 0.035 4.379 4.340 0.007 0.000 0.282 251 L C 0.969 177.919 176.870 0.132 0.000 1.147 251 L CA -0.133 54.761 54.840 0.091 0.000 0.936 251 L CB 0.151 42.263 42.059 0.089 0.000 1.279 251 L HN -0.099 nan 8.230 nan 0.000 0.461 252 K N 1.639 122.102 120.400 0.105 0.000 2.444 252 K HA -0.020 4.304 4.320 0.007 0.000 0.193 252 K C 0.893 177.550 176.600 0.094 0.000 1.024 252 K CA 0.322 56.662 56.287 0.089 0.000 1.077 252 K CB 0.078 32.610 32.500 0.054 0.000 0.833 252 K HN 0.637 nan 8.250 nan 0.000 0.517 253 D N -1.248 119.236 120.400 0.140 0.000 2.342 253 D HA 0.011 4.655 4.640 0.007 0.000 0.221 253 D C -0.244 176.063 176.300 0.011 0.000 1.101 253 D CA -0.160 53.878 54.000 0.064 0.000 0.837 253 D CB -0.109 40.715 40.800 0.040 0.000 0.938 253 D HN 0.066 nan 8.370 nan 0.000 0.508 254 H N -0.433 118.709 119.070 0.121 0.000 2.895 254 H HA 0.365 4.925 4.556 0.007 0.000 0.373 254 H C -0.828 174.580 175.328 0.133 0.000 1.174 254 H CA -0.836 55.317 56.048 0.176 0.000 1.144 254 H CB 1.930 31.823 29.762 0.218 0.000 1.793 254 H HN -0.083 nan 8.280 nan 0.000 0.551 255 M N 3.857 123.605 119.600 0.246 0.000 2.108 255 M HA 0.306 4.791 4.480 0.007 0.000 0.347 255 M C -1.393 175.016 176.300 0.182 0.000 1.326 255 M CA -0.369 55.025 55.300 0.157 0.000 1.126 255 M CB 0.007 32.664 32.600 0.096 0.000 1.606 255 M HN 0.425 nan 8.290 nan 0.000 0.462 256 L N 6.874 128.205 121.223 0.179 0.000 2.326 256 L HA 0.470 4.814 4.340 0.007 0.000 0.278 256 L C -0.567 176.370 176.870 0.111 0.000 1.092 256 L CA -0.358 54.612 54.840 0.217 0.000 0.810 256 L CB 0.990 43.225 42.059 0.293 0.000 1.153 256 L HN 0.711 nan 8.230 nan 0.000 0.439 257 I N 4.905 125.481 120.570 0.011 0.000 2.521 257 I HA 0.260 4.434 4.170 0.007 0.000 0.277 257 I C -2.327 173.574 176.117 -0.360 0.000 1.054 257 I CA -1.787 59.443 61.300 -0.118 0.000 1.117 257 I CB 1.927 39.874 38.000 -0.089 0.000 1.217 257 I HN 0.339 nan 8.210 nan 0.000 0.469 258 P HA 0.155 nan 4.420 nan 0.000 0.276 258 P C -0.651 176.493 177.300 -0.260 0.000 1.253 258 P CA -0.056 62.711 63.100 -0.554 0.000 0.766 258 P CB 1.656 33.181 31.700 -0.292 0.000 0.845 259 V N 3.559 123.344 119.914 -0.216 0.000 2.483 259 V HA 0.178 4.302 4.120 0.007 0.000 0.297 259 V C 0.485 176.566 176.094 -0.021 0.000 1.027 259 V CA -0.495 61.761 62.300 -0.072 0.000 0.855 259 V CB 1.726 33.546 31.823 -0.005 0.000 0.995 259 V HN 0.475 nan 8.190 nan 0.000 0.424 260 S N 3.533 119.229 115.700 -0.006 0.000 2.572 260 S HA 0.222 4.697 4.470 0.007 0.000 0.279 260 S C 0.802 175.417 174.600 0.026 0.000 1.341 260 S CA -0.232 57.973 58.200 0.008 0.000 1.043 260 S CB 0.312 63.509 63.200 -0.005 0.000 0.887 260 S HN 0.882 nan 8.310 nan 0.000 0.516 261 N N 0.194 118.915 118.700 0.036 0.000 2.261 261 N HA -0.018 4.726 4.740 0.007 0.000 0.241 261 N C 1.120 176.660 175.510 0.051 0.000 1.374 261 N CA 0.437 53.512 53.050 0.041 0.000 0.802 261 N CB 0.184 38.707 38.487 0.059 0.000 1.339 261 N HN 0.574 nan 8.380 nan 0.000 0.498 262 S N 0.446 116.163 115.700 0.029 0.000 2.370 262 S HA -0.115 4.359 4.470 0.007 0.000 0.226 262 S C 1.486 176.104 174.600 0.031 0.000 1.033 262 S CA 0.935 59.147 58.200 0.020 0.000 1.011 262 S CB -0.097 63.090 63.200 -0.022 0.000 0.852 262 S HN 0.207 nan 8.310 nan 0.000 0.457 263 E N 1.739 121.954 120.200 0.026 0.000 2.047 263 E HA 0.049 4.403 4.350 0.007 0.000 0.191 263 E C 2.227 178.871 176.600 0.073 0.000 0.987 263 E CA 0.940 57.362 56.400 0.037 0.000 0.799 263 E CB -0.580 29.128 29.700 0.013 0.000 0.752 263 E HN 0.556 nan 8.360 nan 0.000 0.449 264 L N 0.772 122.048 121.223 0.089 0.000 2.275 264 L HA -0.110 4.234 4.340 0.007 0.000 0.215 264 L C 2.469 179.427 176.870 0.146 0.000 1.119 264 L CA 0.797 55.746 54.840 0.183 0.000 0.790 264 L CB -0.276 41.925 42.059 0.237 0.000 0.919 264 L HN 0.156 nan 8.230 nan 0.000 0.443 265 E N 0.769 121.026 120.200 0.094 0.000 2.268 265 E HA -0.207 4.147 4.350 0.007 0.000 0.195 265 E C 1.882 178.514 176.600 0.053 0.000 0.995 265 E CA 0.740 57.181 56.400 0.068 0.000 0.836 265 E CB 0.208 29.970 29.700 0.103 0.000 0.763 265 E HN 0.399 nan 8.360 nan 0.000 0.491 266 K N -0.025 120.413 120.400 0.063 0.000 2.280 266 K HA -0.088 4.236 4.320 0.007 0.000 0.202 266 K C 1.465 178.092 176.600 0.045 0.000 1.047 266 K CA 1.220 57.538 56.287 0.052 0.000 0.942 266 K CB 0.261 32.795 32.500 0.056 0.000 0.739 266 K HN 0.153 nan 8.250 nan 0.000 0.457 267 V N -2.395 117.554 119.914 0.057 0.000 3.043 267 V HA 0.182 4.306 4.120 0.007 0.000 0.357 267 V C -0.670 175.365 176.094 -0.097 0.000 1.372 267 V CA -0.440 61.880 62.300 0.035 0.000 1.214 267 V CB -0.244 31.668 31.823 0.147 0.000 1.224 267 V HN 0.170 nan 8.190 nan 0.000 0.507 268 D N -0.029 120.312 120.400 -0.097 0.000 3.076 268 D HA -0.136 4.509 4.640 0.007 0.000 0.218 268 D C 0.802 176.926 176.300 -0.293 0.000 1.156 268 D CA 1.506 55.409 54.000 -0.163 0.000 0.921 268 D CB -1.281 39.408 40.800 -0.185 0.000 1.113 268 D HN 0.880 nan 8.370 nan 0.000 0.418 269 G N 0.298 108.888 108.800 -0.350 0.000 2.320 269 G HA2 0.564 4.528 3.960 0.007 0.000 0.300 269 G HA3 0.564 4.528 3.960 0.007 0.000 0.300 269 G C 0.459 175.328 174.900 -0.052 0.000 1.126 269 G CA -0.470 44.358 45.100 -0.453 0.000 0.896 269 G HN 0.115 nan 8.290 nan 0.000 0.436 270 L N 1.621 122.834 121.223 -0.017 0.000 2.491 270 L HA 0.421 4.765 4.340 0.007 0.000 0.264 270 L C 1.750 178.670 176.870 0.083 0.000 1.053 270 L CA -1.077 53.793 54.840 0.050 0.000 0.858 270 L CB 0.907 42.991 42.059 0.042 0.000 1.519 270 L HN 0.397 nan 8.230 nan 0.000 0.508 271 L N -0.163 121.123 121.223 0.105 0.000 2.012 271 L HA -0.209 4.135 4.340 0.007 0.000 0.210 271 L C 2.645 179.653 176.870 0.229 0.000 1.073 271 L CA 2.135 57.079 54.840 0.174 0.000 0.748 271 L CB -0.777 41.390 42.059 0.179 0.000 0.891 271 L HN 0.942 nan 8.230 nan 0.000 0.431 272 T N -3.762 110.890 114.554 0.163 0.000 2.962 272 T HA -0.157 4.197 4.350 0.007 0.000 0.270 272 T C 1.859 176.659 174.700 0.167 0.000 1.088 272 T CA 1.100 63.296 62.100 0.160 0.000 1.127 272 T CB -0.956 67.972 68.868 0.100 0.000 0.883 272 T HN 0.380 nan 8.240 nan 0.000 0.493 273 C N 1.646 121.039 119.300 0.155 0.000 2.422 273 C HA 0.055 4.519 4.460 0.007 0.000 0.279 273 C C 2.932 178.094 174.990 0.285 0.000 1.305 273 C CA 0.635 59.770 59.018 0.195 0.000 1.757 273 C CB -1.507 26.324 27.740 0.151 0.000 1.962 273 C HN 0.535 nan 8.230 nan 0.000 0.499 274 S N 0.679 116.511 115.700 0.220 0.000 2.671 274 S HA 0.109 4.584 4.470 0.007 0.000 0.220 274 S C 0.559 175.317 174.600 0.263 0.000 0.951 274 S CA 0.315 58.594 58.200 0.133 0.000 0.932 274 S CB -0.280 62.748 63.200 -0.286 0.000 0.777 274 S HN 0.840 nan 8.310 nan 0.000 0.508 275 S N -0.508 115.355 115.700 0.272 0.000 2.565 275 S HA 0.687 5.161 4.470 0.007 0.000 0.269 275 S C -1.247 173.433 174.600 0.134 0.000 1.153 275 S CA -0.793 57.538 58.200 0.219 0.000 0.835 275 S CB 1.691 65.031 63.200 0.234 0.000 1.122 275 S HN -0.105 nan 8.310 nan 0.000 0.462 276 V N 2.047 122.017 119.914 0.093 0.000 2.443 276 V HA 0.460 4.584 4.120 0.007 0.000 0.293 276 V C -0.799 175.319 176.094 0.041 0.000 1.021 276 V CA -0.544 61.793 62.300 0.062 0.000 0.848 276 V CB 1.247 33.103 31.823 0.056 0.000 0.998 276 V HN 0.861 nan 8.190 nan 0.000 0.424 277 L N 6.035 127.271 121.223 0.021 0.000 2.307 277 L HA 0.644 4.988 4.340 0.007 0.000 0.282 277 L C -0.795 176.077 176.870 0.002 0.000 1.051 277 L CA -0.349 54.491 54.840 -0.000 0.000 0.804 277 L CB 1.538 43.575 42.059 -0.036 0.000 1.197 277 L HN 0.464 nan 8.230 nan 0.000 0.431 278 I N 2.569 123.151 120.570 0.019 0.000 2.545 278 I HA 0.286 4.461 4.170 0.007 0.000 0.292 278 I C -0.239 175.900 176.117 0.037 0.000 1.040 278 I CA -0.243 61.068 61.300 0.018 0.000 1.068 278 I CB 1.950 39.955 38.000 0.007 0.000 1.251 278 I HN 0.503 nan 8.210 nan 0.000 0.424 279 N N 5.402 124.114 118.700 0.020 0.000 2.511 279 N HA 0.286 5.030 4.740 0.007 0.000 0.249 279 N C -0.697 174.834 175.510 0.035 0.000 0.971 279 N CA -0.557 52.513 53.050 0.032 0.000 0.938 279 N CB 0.758 39.254 38.487 0.015 0.000 1.131 279 N HN 0.392 nan 8.380 nan 0.000 0.505 280 K N 0.000 120.438 120.400 0.063 0.000 2.780 280 K HA 0.000 4.324 4.320 0.007 0.000 0.191 280 K CA 0.000 56.304 56.287 0.028 0.000 0.838 280 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543