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 2r11_1_B DATA FIRST_RESID 8 DATA SEQUENCE IPELSDNGIR YYQTYNESLS LWPVRCKSFY ISTRFGQTHV IASGPEDAPP DATA SEQUENCE LVLLHGALFS STXWYPNIAD WSSKYRTYAV DIIGDKNKSI PENVSGTRTD DATA SEQUENCE YANWLLDVFD NLGIEKSHXI GLSLGGLHTX NFLLRXPERV KSAAILSPAE DATA SEQUENCE TFLPFHHDFY KYALGLTASN GVETFLNWXX NDQNVLHPIF VKQFKAGVXW DATA SEQUENCE QDGSRNPNPN ADGFPYVFTD EELRSARVPI LLLLGEHEVI YDPHSALHRA DATA SEQUENCE SSFVPDIEAE VIKNAGHVLS XEQPTYVNER VXRFFNA 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.132 176.117 0.026 0.000 1.063 8 I CA 0.000 61.316 61.300 0.026 0.000 1.566 8 I CB 0.000 38.016 38.000 0.026 0.000 1.214 9 P HA 0.763 nan 4.420 nan 0.000 0.277 9 P C 0.146 177.467 177.300 0.036 0.000 1.240 9 P CA 0.635 63.755 63.100 0.033 0.000 0.798 9 P CB 0.772 32.497 31.700 0.041 0.000 0.979 10 E N 1.383 121.591 120.200 0.014 0.000 2.459 10 E HA -0.002 4.348 4.350 -0.000 0.000 0.264 10 E C -0.197 176.401 176.600 -0.004 0.000 1.055 10 E CA -0.390 56.006 56.400 -0.007 0.000 0.957 10 E CB -0.021 29.669 29.700 -0.016 0.000 0.952 10 E HN 0.582 nan 8.360 nan 0.000 0.448 11 L N 2.851 124.037 121.223 -0.061 0.000 2.500 11 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 11 L C 1.019 177.831 176.870 -0.097 0.000 1.149 11 L CA 0.496 55.269 54.840 -0.112 0.000 0.897 11 L CB 0.240 42.110 42.059 -0.315 0.000 1.178 11 L HN 0.758 nan 8.230 nan 0.000 0.473 12 S N 2.333 118.017 115.700 -0.025 0.000 2.606 12 S HA 0.080 4.550 4.470 -0.000 0.000 0.257 12 S C 0.862 175.400 174.600 -0.103 0.000 1.327 12 S CA -0.155 58.034 58.200 -0.018 0.000 0.984 12 S CB 0.455 63.707 63.200 0.086 0.000 0.941 12 S HN 0.682 nan 8.310 nan 0.000 0.576 13 D N 0.941 121.304 120.400 -0.062 0.000 2.144 13 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 13 D C 1.626 177.867 176.300 -0.099 0.000 0.984 13 D CA 1.224 55.179 54.000 -0.075 0.000 0.834 13 D CB -0.449 40.329 40.800 -0.036 0.000 0.955 13 D HN 0.517 nan 8.370 nan 0.000 0.465 14 N N 0.049 118.708 118.700 -0.069 0.000 2.216 14 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 14 N C 1.901 177.202 175.510 -0.348 0.000 1.017 14 N CA 1.146 54.157 53.050 -0.066 0.000 0.861 14 N CB -0.552 37.997 38.487 0.104 0.000 0.986 14 N HN 0.240 nan 8.380 nan 0.000 0.428 15 G N 1.270 109.622 108.800 -0.747 0.000 2.418 15 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 15 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 15 G C 1.661 176.092 174.900 -0.781 0.000 1.158 15 G CA 0.368 44.536 45.100 -1.552 0.000 0.771 15 G HN 0.251 nan 8.290 nan 0.000 0.545 16 I N 0.155 120.450 120.570 -0.458 0.000 2.179 16 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 16 I C 3.054 179.083 176.117 -0.147 0.000 1.088 16 I CA 1.062 62.193 61.300 -0.281 0.000 1.357 16 I CB -0.178 37.709 38.000 -0.189 0.000 1.051 16 I HN 0.079 nan 8.210 nan 0.000 0.409 17 R N -0.473 119.952 120.500 -0.125 0.000 2.096 17 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 17 R C 2.384 178.678 176.300 -0.011 0.000 1.127 17 R CA 1.804 57.873 56.100 -0.052 0.000 0.968 17 R CB -0.570 29.713 30.300 -0.028 0.000 0.861 17 R HN 0.357 nan 8.270 nan 0.000 0.440 18 Y N 0.126 120.345 120.300 -0.135 0.000 2.181 18 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 18 Y C 1.777 177.707 175.900 0.050 0.000 1.146 18 Y CA 1.361 59.438 58.100 -0.038 0.000 1.164 18 Y CB -0.347 38.079 38.460 -0.057 0.000 0.982 18 Y HN -0.013 nan 8.280 nan 0.000 0.515 19 Y N 0.964 121.100 120.300 -0.273 0.000 2.224 19 Y HA -0.279 4.271 4.550 -0.000 0.000 0.289 19 Y C 2.596 178.373 175.900 -0.205 0.000 1.146 19 Y CA 1.867 59.805 58.100 -0.271 0.000 1.182 19 Y CB -0.866 37.462 38.460 -0.221 0.000 0.983 19 Y HN 0.279 nan 8.280 nan 0.000 0.524 20 Q N -0.851 118.938 119.800 -0.018 0.000 2.030 20 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 20 Q C 2.361 178.314 176.000 -0.078 0.000 0.986 20 Q CA 2.655 58.434 55.803 -0.039 0.000 0.843 20 Q CB -0.489 28.229 28.738 -0.033 0.000 0.904 20 Q HN 0.613 nan 8.270 nan 0.000 0.420 21 T N -1.868 112.610 114.554 -0.127 0.000 2.821 21 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 21 T C 1.706 176.285 174.700 -0.202 0.000 1.046 21 T CA 1.130 63.139 62.100 -0.152 0.000 1.139 21 T CB -0.590 68.189 68.868 -0.148 0.000 0.871 21 T HN 0.301 nan 8.240 nan 0.000 0.454 22 Y N 2.771 122.788 120.300 -0.472 0.000 2.128 22 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 22 Y C 2.443 178.193 175.900 -0.250 0.000 1.154 22 Y CA 1.599 59.432 58.100 -0.444 0.000 1.149 22 Y CB -0.881 37.184 38.460 -0.659 0.000 0.976 22 Y HN 0.196 nan 8.280 nan 0.000 0.505 23 N N 0.269 118.997 118.700 0.047 0.000 2.069 23 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 23 N C 1.695 177.194 175.510 -0.017 0.000 1.031 23 N CA 1.992 55.057 53.050 0.026 0.000 0.852 23 N CB -0.230 38.257 38.487 -0.001 0.000 1.018 23 N HN 0.524 nan 8.380 nan 0.000 0.423 24 E N -0.591 119.582 120.200 -0.045 0.000 2.085 24 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 24 E C 1.921 178.469 176.600 -0.086 0.000 0.994 24 E CA 1.277 57.643 56.400 -0.057 0.000 0.801 24 E CB -0.136 29.530 29.700 -0.057 0.000 0.743 24 E HN 0.253 nan 8.360 nan 0.000 0.453 25 S N 0.899 116.534 115.700 -0.108 0.000 2.399 25 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 25 S C 1.894 176.453 174.600 -0.067 0.000 1.022 25 S CA 0.678 58.808 58.200 -0.117 0.000 0.983 25 S CB -0.139 62.997 63.200 -0.107 0.000 0.803 25 S HN 0.210 nan 8.310 nan 0.000 0.480 26 L N 1.938 123.133 121.223 -0.047 0.000 2.353 26 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 26 L C 2.483 179.389 176.870 0.060 0.000 1.133 26 L CA 1.028 55.872 54.840 0.007 0.000 0.798 26 L CB -0.610 41.421 42.059 -0.046 0.000 0.922 26 L HN 0.445 nan 8.230 nan 0.000 0.445 27 S N -0.334 115.366 115.700 0.000 0.000 2.447 27 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 27 S C 1.765 176.357 174.600 -0.014 0.000 1.006 27 S CA 0.619 58.818 58.200 -0.003 0.000 0.957 27 S CB -0.387 62.789 63.200 -0.041 0.000 0.773 27 S HN 0.458 nan 8.310 nan 0.000 0.507 28 L N -0.533 120.646 121.223 -0.074 0.000 2.376 28 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 28 L C 1.424 178.339 176.870 0.076 0.000 1.133 28 L CA -0.016 54.731 54.840 -0.156 0.000 0.816 28 L CB -0.409 41.323 42.059 -0.545 0.000 0.933 28 L HN 0.467 nan 8.230 nan 0.000 0.449 29 W N 4.395 125.683 121.300 -0.021 0.000 2.489 29 W HA 0.044 4.704 4.660 -0.000 0.000 0.327 29 W C -1.473 175.065 176.519 0.032 0.000 1.436 29 W CA -1.065 56.312 57.345 0.054 0.000 1.315 29 W CB 0.797 30.300 29.460 0.072 0.000 1.373 29 W HN 0.030 nan 8.180 nan 0.000 0.557 30 P HA -0.044 nan 4.420 nan 0.000 0.253 30 P C -0.016 177.309 177.300 0.041 0.000 1.260 30 P CA 0.595 63.708 63.100 0.021 0.000 0.800 30 P CB 0.176 31.847 31.700 -0.048 0.000 1.162 31 V N -3.437 116.543 119.914 0.109 0.000 3.102 31 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 31 V C 0.075 176.325 176.094 0.260 0.000 1.135 31 V CA -1.922 60.461 62.300 0.138 0.000 1.022 31 V CB 2.178 34.053 31.823 0.086 0.000 1.056 31 V HN -0.129 nan 8.190 nan 0.000 0.436 32 R N 0.900 121.506 120.500 0.177 0.000 2.570 32 R HA 0.515 4.855 4.340 -0.000 0.000 0.277 32 R C -0.233 176.192 176.300 0.209 0.000 1.039 32 R CA 0.528 56.725 56.100 0.162 0.000 1.065 32 R CB 0.188 30.547 30.300 0.099 0.000 0.964 32 R HN 1.210 nan 8.270 nan 0.000 0.428 33 C N 1.920 121.318 119.300 0.163 0.000 3.285 33 C HA 0.803 5.263 4.460 -0.000 0.000 0.320 33 C C -1.370 173.662 174.990 0.071 0.000 1.411 33 C CA -1.218 57.875 59.018 0.125 0.000 1.429 33 C CB 1.609 29.367 27.740 0.030 0.000 1.812 33 C HN 1.018 nan 8.230 nan 0.000 0.454 34 K N 0.669 121.123 120.400 0.090 0.000 2.422 34 K HA 0.758 5.078 4.320 -0.000 0.000 0.251 34 K C -1.131 175.581 176.600 0.186 0.000 0.933 34 K CA -0.136 56.225 56.287 0.123 0.000 0.798 34 K CB 1.991 34.561 32.500 0.116 0.000 1.238 34 K HN 0.665 nan 8.250 nan 0.000 0.428 35 S N 2.411 118.213 115.700 0.170 0.000 2.451 35 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 35 S C -0.977 173.783 174.600 0.266 0.000 1.116 35 S CA -0.715 57.556 58.200 0.119 0.000 1.093 35 S CB -0.018 63.294 63.200 0.186 0.000 1.017 35 S HN 0.563 nan 8.310 nan 0.000 0.482 36 F N 0.096 119.957 119.950 -0.149 0.000 2.745 36 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 36 F C -2.013 173.651 175.800 -0.225 0.000 1.155 36 F CA -1.722 56.261 58.000 -0.029 0.000 0.937 36 F CB 0.741 39.766 39.000 0.042 0.000 1.361 36 F HN 0.372 nan 8.300 nan 0.000 0.472 37 Y N 1.501 121.929 120.300 0.213 0.000 2.446 37 Y HA 0.688 5.238 4.550 -0.000 0.000 0.345 37 Y C -0.698 175.316 175.900 0.190 0.000 0.984 37 Y CA -1.186 56.991 58.100 0.130 0.000 1.058 37 Y CB 1.954 40.516 38.460 0.170 0.000 1.220 37 Y HN 0.356 nan 8.280 nan 0.000 0.455 38 I N 2.070 122.795 120.570 0.258 0.000 2.362 38 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 38 I C 0.091 176.360 176.117 0.252 0.000 0.994 38 I CA -0.664 60.775 61.300 0.232 0.000 1.158 38 I CB 1.424 39.511 38.000 0.145 0.000 1.315 38 I HN 0.519 nan 8.210 nan 0.000 0.451 39 S N 5.338 121.168 115.700 0.217 0.000 2.499 39 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 39 S C 0.081 174.794 174.600 0.189 0.000 1.257 39 S CA -0.165 58.151 58.200 0.195 0.000 1.050 39 S CB 0.153 63.440 63.200 0.146 0.000 0.937 39 S HN 0.828 nan 8.310 nan 0.000 0.490 40 T N 2.184 116.873 114.554 0.225 0.000 2.883 40 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 40 T C 0.977 175.754 174.700 0.128 0.000 1.117 40 T CA -0.937 61.313 62.100 0.250 0.000 1.006 40 T CB 1.063 70.231 68.868 0.500 0.000 1.191 40 T HN 0.582 nan 8.240 nan 0.000 0.508 41 R N -0.336 120.131 120.500 -0.054 0.000 2.174 41 R HA -0.088 4.252 4.340 -0.000 0.000 0.253 41 R C 0.920 176.934 176.300 -0.477 0.000 1.165 41 R CA 2.053 57.896 56.100 -0.429 0.000 0.984 41 R CB -0.499 29.197 30.300 -1.007 0.000 0.873 41 R HN 0.689 nan 8.270 nan 0.000 0.456 42 F N -1.095 118.957 119.950 0.170 0.000 2.695 42 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 42 F C 1.189 177.066 175.800 0.127 0.000 1.091 42 F CA 0.310 58.393 58.000 0.138 0.000 1.300 42 F CB 0.943 40.048 39.000 0.175 0.000 1.071 42 F HN 0.107 nan 8.300 nan 0.000 0.578 43 G N -0.008 108.961 108.800 0.282 0.000 2.331 43 G HA2 0.017 3.977 3.960 -0.000 0.000 0.402 43 G HA3 0.017 3.977 3.960 -0.000 0.000 0.402 43 G C -1.621 173.451 174.900 0.287 0.000 1.275 43 G CA -1.114 44.126 45.100 0.233 0.000 1.003 43 G HN -0.159 nan 8.290 nan 0.000 0.500 44 Q N 0.806 120.770 119.800 0.273 0.000 2.368 44 Q HA 0.517 4.857 4.340 -0.000 0.000 0.256 44 Q C -0.344 175.925 176.000 0.447 0.000 0.980 44 Q CA -0.108 55.896 55.803 0.335 0.000 0.887 44 Q CB 1.272 30.159 28.738 0.248 0.000 1.221 44 Q HN 0.529 nan 8.270 nan 0.000 0.458 45 T N 2.831 117.647 114.554 0.437 0.000 2.743 45 T HA 0.121 4.471 4.350 -0.000 0.000 0.293 45 T C -0.032 174.772 174.700 0.174 0.000 0.945 45 T CA -0.348 61.991 62.100 0.398 0.000 1.030 45 T CB 0.420 69.572 68.868 0.473 0.000 0.912 45 T HN 0.347 nan 8.240 nan 0.000 0.483 46 H N 3.407 122.458 119.070 -0.031 0.000 2.767 46 H HA 0.414 4.970 4.556 -0.000 0.000 0.316 46 H C -1.014 174.122 175.328 -0.321 0.000 1.059 46 H CA -0.099 55.672 56.048 -0.462 0.000 1.461 46 H CB 0.502 30.049 29.762 -0.358 0.000 1.475 46 H HN 0.282 nan 8.280 nan 0.000 0.531 47 V N 7.565 126.788 119.914 -1.153 0.000 2.709 47 V HA 0.273 4.393 4.120 -0.000 0.000 0.308 47 V C 0.046 175.567 176.094 -0.956 0.000 1.062 47 V CA -0.802 60.942 62.300 -0.926 0.000 0.901 47 V CB 2.073 33.279 31.823 -1.028 0.000 1.003 47 V HN 0.631 nan 8.190 nan 0.000 0.425 48 I N 3.542 123.866 120.570 -0.411 0.000 2.339 48 I HA 0.731 4.901 4.170 -0.000 0.000 0.290 48 I C 0.354 176.537 176.117 0.109 0.000 0.994 48 I CA -0.400 60.800 61.300 -0.167 0.000 1.191 48 I CB 1.662 39.516 38.000 -0.243 0.000 1.343 48 I HN 0.722 nan 8.210 nan 0.000 0.458 49 A N 4.850 127.825 122.820 0.258 0.000 2.317 49 A HA 0.880 5.200 4.320 -0.000 0.000 0.327 49 A C -0.402 177.266 177.584 0.141 0.000 1.178 49 A CA -0.336 51.822 52.037 0.202 0.000 0.817 49 A CB 1.126 20.315 19.000 0.314 0.000 1.189 49 A HN 0.641 nan 8.150 nan 0.000 0.489 50 S N -0.318 115.433 115.700 0.085 0.000 2.588 50 S HA 0.931 5.401 4.470 -0.000 0.000 0.275 50 S C 0.023 174.642 174.600 0.032 0.000 1.130 50 S CA 0.100 58.387 58.200 0.145 0.000 0.855 50 S CB 1.825 65.217 63.200 0.319 0.000 1.116 50 S HN 2.526 nan 8.310 nan 0.000 0.472 51 G N 1.694 110.522 108.800 0.047 0.000 2.655 51 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.680 51 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.680 51 G C -3.559 171.339 174.900 -0.004 0.000 1.302 51 G CA -1.215 43.896 45.100 0.018 0.000 0.872 51 G HN 0.576 nan 8.290 nan 0.000 0.540 52 P HA 0.293 nan 4.420 nan 0.000 0.271 52 P C 0.837 178.126 177.300 -0.017 0.000 1.216 52 P CA -0.079 63.013 63.100 -0.014 0.000 0.771 52 P CB 0.762 32.449 31.700 -0.021 0.000 0.864 53 E N 1.288 121.481 120.200 -0.012 0.000 2.153 53 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 53 E C 0.354 176.954 176.600 0.001 0.000 0.988 53 E CA 1.158 57.552 56.400 -0.009 0.000 0.811 53 E CB 0.007 29.703 29.700 -0.006 0.000 0.746 53 E HN 0.527 nan 8.360 nan 0.000 0.466 54 D N 0.010 120.408 120.400 -0.002 0.000 2.339 54 D HA 0.111 4.751 4.640 -0.000 0.000 0.217 54 D C 0.271 176.571 176.300 0.001 0.000 1.050 54 D CA 0.047 54.048 54.000 0.001 0.000 0.856 54 D CB 0.245 41.043 40.800 -0.004 0.000 0.922 54 D HN 0.020 nan 8.370 nan 0.000 0.518 55 A N 1.842 124.660 122.820 -0.003 0.000 2.406 55 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 55 A C -2.159 175.447 177.584 0.038 0.000 1.082 55 A CA -0.831 51.205 52.037 -0.002 0.000 0.786 55 A CB -0.118 18.870 19.000 -0.020 0.000 1.029 55 A HN -0.092 nan 8.150 nan 0.000 0.495 56 P HA 0.216 nan 4.420 nan 0.000 0.269 56 P C -2.512 174.879 177.300 0.152 0.000 1.215 56 P CA -0.757 62.404 63.100 0.103 0.000 0.780 56 P CB 0.007 31.790 31.700 0.139 0.000 0.898 57 P HA 0.288 nan 4.420 nan 0.000 0.281 57 P C -1.304 175.911 177.300 -0.142 0.000 1.249 57 P CA -0.151 62.952 63.100 0.004 0.000 0.810 57 P CB 0.708 32.400 31.700 -0.014 0.000 1.008 58 L N 2.964 124.109 121.223 -0.129 0.000 2.464 58 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 58 L C -1.449 175.349 176.870 -0.120 0.000 0.965 58 L CA -0.761 53.925 54.840 -0.256 0.000 0.833 58 L CB 2.217 44.062 42.059 -0.357 0.000 1.296 58 L HN 0.062 nan 8.230 nan 0.000 0.405 59 V N 5.865 125.692 119.914 -0.144 0.000 2.495 59 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 59 V C -0.297 175.733 176.094 -0.107 0.000 1.031 59 V CA -0.524 61.734 62.300 -0.070 0.000 0.871 59 V CB 1.707 33.474 31.823 -0.093 0.000 0.988 59 V HN 0.621 nan 8.190 nan 0.000 0.432 60 L N 5.938 127.102 121.223 -0.099 0.000 2.322 60 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 60 L C -0.822 176.122 176.870 0.122 0.000 1.014 60 L CA -0.499 54.218 54.840 -0.205 0.000 0.815 60 L CB 1.714 43.367 42.059 -0.677 0.000 1.247 60 L HN 0.401 nan 8.230 nan 0.000 0.421 61 L N 3.342 124.711 121.223 0.243 0.000 2.342 61 L HA 0.361 4.701 4.340 -0.000 0.000 0.276 61 L C -0.128 176.991 176.870 0.414 0.000 0.997 61 L CA -0.891 54.099 54.840 0.249 0.000 0.838 61 L CB 1.259 43.368 42.059 0.084 0.000 1.224 61 L HN 0.659 nan 8.230 nan 0.000 0.416 62 H N 1.210 120.620 119.070 0.567 0.000 2.730 62 H HA 0.481 5.037 4.556 -0.000 0.000 0.376 62 H C 0.534 175.967 175.328 0.175 0.000 1.299 62 H CA -0.208 56.032 56.048 0.319 0.000 1.447 62 H CB 0.376 30.276 29.762 0.230 0.000 1.493 62 H HN 0.519 nan 8.280 nan 0.000 0.619 63 G N -0.917 108.026 108.800 0.240 0.000 2.562 63 G HA2 0.438 4.397 3.960 -0.000 0.000 0.275 63 G HA3 0.438 4.397 3.960 -0.000 0.000 0.275 63 G C -0.377 174.716 174.900 0.322 0.000 1.196 63 G CA -0.566 44.631 45.100 0.161 0.000 0.908 63 G HN 0.982 nan 8.290 nan 0.000 0.524 64 A N -0.233 122.707 122.820 0.199 0.000 2.546 64 A HA 0.403 4.723 4.320 -0.000 0.000 0.243 64 A C 1.400 179.153 177.584 0.282 0.000 1.063 64 A CA 0.512 52.697 52.037 0.246 0.000 0.757 64 A CB -0.426 18.706 19.000 0.221 0.000 0.991 64 A HN 1.559 nan 8.150 nan 0.000 0.503 65 L N 0.213 121.635 121.223 0.331 0.000 5.051 65 L HA -0.277 4.063 4.340 -0.000 0.000 0.432 65 L C 0.947 178.195 176.870 0.629 0.000 1.055 65 L CA 0.896 55.973 54.840 0.395 0.000 1.095 65 L CB -1.809 40.501 42.059 0.419 0.000 1.957 65 L HN 0.726 nan 8.230 nan 0.000 0.727 66 F N 0.585 120.701 119.950 0.278 0.000 2.530 66 F HA 0.184 4.711 4.527 -0.000 0.000 0.292 66 F C 1.758 177.629 175.800 0.118 0.000 1.109 66 F CA 0.817 58.983 58.000 0.277 0.000 1.450 66 F CB 0.149 39.344 39.000 0.325 0.000 1.114 66 F HN 0.510 nan 8.300 nan 0.000 0.560 67 S N -0.998 114.675 115.700 -0.045 0.000 3.914 67 S HA -0.237 4.233 4.470 -0.000 0.000 0.674 67 S C 0.886 175.427 174.600 -0.099 0.000 1.528 67 S CA 0.030 58.058 58.200 -0.286 0.000 1.636 67 S CB -1.296 61.925 63.200 0.035 0.000 0.356 67 S HN 0.098 nan 8.310 nan 0.000 1.280 68 S N 1.147 116.943 115.700 0.160 0.000 2.474 68 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 68 S C 1.438 176.301 174.600 0.438 0.000 0.997 68 S CA 1.121 59.610 58.200 0.481 0.000 0.949 68 S CB -1.014 62.518 63.200 0.553 0.000 0.766 68 S HN 1.404 nan 8.310 nan 0.000 0.517 72 Y N 0.967 121.163 120.300 -0.173 0.000 2.193 72 Y HA -0.046 4.504 4.550 -0.000 0.000 0.285 72 Y C -0.634 175.073 175.900 -0.322 0.000 1.166 72 Y CA 1.384 59.289 58.100 -0.325 0.000 1.181 72 Y CB -2.439 35.961 38.460 -0.100 0.000 0.976 72 Y HN -0.188 nan 8.280 nan 0.000 0.520 73 P HA 0.054 nan 4.420 nan 0.000 0.245 73 P C -0.454 176.579 177.300 -0.446 0.000 1.212 73 P CA 1.104 63.948 63.100 -0.427 0.000 0.774 73 P CB 0.045 31.444 31.700 -0.501 0.000 0.999 74 N N -1.080 117.290 118.700 -0.550 0.000 2.317 74 N HA 0.081 4.821 4.740 -0.000 0.000 0.199 74 N C 1.409 176.427 175.510 -0.820 0.000 1.145 74 N CA -0.271 52.233 53.050 -0.910 0.000 0.882 74 N CB -0.346 37.308 38.487 -1.388 0.000 1.113 74 N HN -0.082 nan 8.380 nan 0.000 0.486 75 I N 1.642 121.889 120.570 -0.539 0.000 2.353 75 I HA 0.009 4.179 4.170 -0.000 0.000 0.248 75 I C 2.065 178.026 176.117 -0.261 0.000 1.119 75 I CA 0.575 61.644 61.300 -0.386 0.000 1.417 75 I CB -0.312 37.243 38.000 -0.742 0.000 1.078 75 I HN 0.165 nan 8.210 nan 0.000 0.421 76 A N -0.028 122.618 122.820 -0.290 0.000 1.883 76 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 76 A C 2.016 179.532 177.584 -0.112 0.000 1.186 76 A CA 2.283 54.219 52.037 -0.167 0.000 0.624 76 A CB -0.908 18.002 19.000 -0.150 0.000 0.822 76 A HN 0.448 nan 8.150 nan 0.000 0.444 77 D N -1.332 118.964 120.400 -0.173 0.000 2.097 77 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 77 D C 1.798 178.167 176.300 0.114 0.000 0.984 77 D CA 1.000 54.946 54.000 -0.089 0.000 0.826 77 D CB -0.319 40.359 40.800 -0.204 0.000 0.973 77 D HN 0.653 nan 8.370 nan 0.000 0.460 78 W N 1.323 122.614 121.300 -0.015 0.000 2.381 78 W HA -0.021 4.639 4.660 -0.000 0.000 0.301 78 W C 2.507 179.082 176.519 0.093 0.000 1.205 78 W CA 1.209 58.596 57.345 0.071 0.000 1.285 78 W CB -1.493 27.980 29.460 0.022 0.000 1.133 78 W HN 0.047 nan 8.180 nan 0.000 0.521 79 S N -0.032 115.804 115.700 0.228 0.000 2.562 79 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 79 S C 1.807 176.443 174.600 0.059 0.000 0.975 79 S CA 0.876 59.156 58.200 0.134 0.000 0.918 79 S CB -0.716 62.542 63.200 0.096 0.000 0.772 79 S HN 0.165 nan 8.310 nan 0.000 0.531 80 S N 1.638 117.361 115.700 0.039 0.000 2.419 80 S HA -0.022 4.448 4.470 -0.000 0.000 0.233 80 S C 1.709 176.276 174.600 -0.055 0.000 1.016 80 S CA 1.082 59.277 58.200 -0.008 0.000 0.974 80 S CB -0.334 62.859 63.200 -0.013 0.000 0.786 80 S HN 0.666 nan 8.310 nan 0.000 0.492 81 K N -0.882 119.458 120.400 -0.099 0.000 2.329 81 K HA 0.255 4.574 4.320 -0.000 0.000 0.198 81 K C -0.738 175.578 176.600 -0.473 0.000 1.085 81 K CA -0.018 56.069 56.287 -0.334 0.000 0.961 81 K CB 0.411 32.606 32.500 -0.508 0.000 0.971 81 K HN 0.382 nan 8.250 nan 0.000 0.502 82 Y N 0.486 120.803 120.300 0.028 0.000 2.468 82 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 82 Y C -0.409 175.459 175.900 -0.054 0.000 1.021 82 Y CA -1.369 56.726 58.100 -0.009 0.000 1.079 82 Y CB 1.313 39.770 38.460 -0.006 0.000 1.226 82 Y HN -0.187 nan 8.280 nan 0.000 0.460 83 R N 1.385 121.927 120.500 0.069 0.000 2.345 83 R HA 0.275 4.615 4.340 -0.000 0.000 0.331 83 R C -1.101 175.040 176.300 -0.265 0.000 1.067 83 R CA 0.066 56.094 56.100 -0.119 0.000 0.962 83 R CB -0.597 29.629 30.300 -0.124 0.000 0.987 83 R HN 0.655 nan 8.270 nan 0.000 0.451 84 T N 5.964 120.363 114.554 -0.258 0.000 2.767 84 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 84 T C -0.975 173.532 174.700 -0.322 0.000 0.973 84 T CA -0.165 61.821 62.100 -0.190 0.000 0.996 84 T CB 0.409 69.296 68.868 0.031 0.000 0.927 84 T HN 0.331 nan 8.240 nan 0.000 0.456 85 Y N 1.560 121.880 120.300 0.033 0.000 2.356 85 Y HA 0.548 5.098 4.550 -0.000 0.000 0.334 85 Y C 0.372 176.289 175.900 0.029 0.000 0.958 85 Y CA -1.201 56.922 58.100 0.038 0.000 1.196 85 Y CB 0.962 39.409 38.460 -0.021 0.000 1.137 85 Y HN 0.751 nan 8.280 nan 0.000 0.485 86 A N 3.983 126.935 122.820 0.219 0.000 2.294 86 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 86 A C -0.712 177.013 177.584 0.235 0.000 1.359 86 A CA -0.561 51.638 52.037 0.270 0.000 0.956 86 A CB -0.135 19.149 19.000 0.472 0.000 1.155 86 A HN 0.534 nan 8.150 nan 0.000 0.544 87 V N 3.550 123.617 119.914 0.255 0.000 2.383 87 V HA 0.164 4.284 4.120 -0.000 0.000 0.275 87 V C -0.330 176.012 176.094 0.413 0.000 1.036 87 V CA -0.677 61.757 62.300 0.224 0.000 0.889 87 V CB 1.351 33.260 31.823 0.144 0.000 0.985 87 V HN 0.794 nan 8.190 nan 0.000 0.459 88 D N 4.441 125.093 120.400 0.421 0.000 2.358 88 D HA 0.270 4.910 4.640 -0.000 0.000 0.258 88 D C 0.323 176.932 176.300 0.516 0.000 1.223 88 D CA 0.156 54.494 54.000 0.564 0.000 0.886 88 D CB 0.786 41.869 40.800 0.472 0.000 1.120 88 D HN 0.379 nan 8.370 nan 0.000 0.482 89 I N 3.231 124.100 120.570 0.498 0.000 2.662 89 I HA -0.090 4.080 4.170 -0.000 0.000 0.285 89 I C 1.031 177.099 176.117 -0.082 0.000 1.161 89 I CA -0.331 61.004 61.300 0.058 0.000 1.415 89 I CB 0.364 38.198 38.000 -0.277 0.000 1.385 89 I HN 0.260 nan 8.210 nan 0.000 0.552 90 I N 6.887 127.150 120.570 -0.512 0.000 2.668 90 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 90 I C 1.182 177.196 176.117 -0.172 0.000 1.168 90 I CA 1.359 62.439 61.300 -0.367 0.000 1.424 90 I CB 0.218 37.747 38.000 -0.786 0.000 1.377 90 I HN 0.874 nan 8.210 nan 0.000 0.560 91 G N 4.079 112.864 108.800 -0.025 0.000 2.241 91 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 91 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 91 G C 0.267 175.182 174.900 0.025 0.000 0.998 91 G CA 0.222 45.332 45.100 0.017 0.000 0.621 91 G HN 0.710 nan 8.290 nan 0.000 0.519 92 D N 0.319 120.752 120.400 0.055 0.000 2.411 92 D HA 0.522 5.162 4.640 -0.000 0.000 0.251 92 D C 0.630 176.968 176.300 0.063 0.000 1.201 92 D CA -0.462 53.595 54.000 0.095 0.000 0.996 92 D CB 0.633 41.556 40.800 0.205 0.000 1.101 92 D HN 0.063 nan 8.370 nan 0.000 0.504 93 K N 1.527 121.950 120.400 0.039 0.000 2.237 93 K HA 0.240 4.560 4.320 -0.000 0.000 0.283 93 K C -0.941 175.720 176.600 0.103 0.000 1.080 93 K CA 0.056 56.313 56.287 -0.051 0.000 0.965 93 K CB -0.857 31.570 32.500 -0.121 0.000 1.098 93 K HN 0.553 nan 8.250 nan 0.000 0.434 94 N N 0.722 119.549 118.700 0.211 0.000 3.465 94 N HA 0.122 4.861 4.740 -0.000 0.000 0.332 94 N C -0.376 175.353 175.510 0.365 0.000 1.492 94 N CA -0.750 52.564 53.050 0.441 0.000 0.867 94 N CB 0.325 39.019 38.487 0.344 0.000 1.899 94 N HN 0.094 nan 8.380 nan 0.000 0.502 95 K N -0.369 120.074 120.400 0.072 0.000 2.459 95 K HA 0.290 4.610 4.320 -0.000 0.000 0.193 95 K C -0.245 176.466 176.600 0.184 0.000 1.030 95 K CA 0.122 56.284 56.287 -0.208 0.000 1.026 95 K CB -0.019 31.804 32.500 -1.128 0.000 0.809 95 K HN 0.431 nan 8.250 nan 0.000 0.504 96 S N 0.946 116.809 115.700 0.272 0.000 2.576 96 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 96 S C 0.158 174.932 174.600 0.290 0.000 1.339 96 S CA -0.240 58.161 58.200 0.336 0.000 1.039 96 S CB 0.678 64.059 63.200 0.302 0.000 0.902 96 S HN 0.115 nan 8.310 nan 0.000 0.516 97 I N 5.113 125.855 120.570 0.287 0.000 2.371 97 I HA 0.296 4.466 4.170 -0.000 0.000 0.282 97 I C -2.188 174.026 176.117 0.162 0.000 1.031 97 I CA -2.264 59.162 61.300 0.210 0.000 1.180 97 I CB 1.487 39.599 38.000 0.186 0.000 1.336 97 I HN 0.346 nan 8.210 nan 0.000 0.467 98 P HA 0.245 nan 4.420 nan 0.000 0.278 98 P C -0.881 176.469 177.300 0.084 0.000 1.238 98 P CA -0.312 62.843 63.100 0.091 0.000 0.794 98 P CB 1.205 32.934 31.700 0.049 0.000 0.955 99 E N 1.997 122.255 120.200 0.096 0.000 2.316 99 E HA 0.157 4.506 4.350 -0.000 0.000 0.254 99 E C -0.608 176.030 176.600 0.063 0.000 0.902 99 E CA -0.614 55.827 56.400 0.068 0.000 0.801 99 E CB 0.603 30.341 29.700 0.064 0.000 1.270 99 E HN 0.367 nan 8.360 nan 0.000 0.414 100 N N 0.412 119.136 118.700 0.040 0.000 2.738 100 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 100 N C -0.538 175.008 175.510 0.059 0.000 1.047 100 N CA 0.531 53.599 53.050 0.030 0.000 0.707 100 N CB -1.520 36.972 38.487 0.008 0.000 0.937 100 N HN 0.181 nan 8.380 nan 0.000 0.545 101 V N 1.095 121.043 119.914 0.057 0.000 2.455 101 V HA 0.102 4.222 4.120 -0.000 0.000 0.273 101 V C 1.841 177.909 176.094 -0.043 0.000 1.045 101 V CA 0.396 62.717 62.300 0.035 0.000 0.976 101 V CB 1.428 33.246 31.823 -0.007 0.000 0.993 101 V HN 0.567 nan 8.190 nan 0.000 0.475 102 S N 3.384 119.039 115.700 -0.075 0.000 2.383 102 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 102 S C 1.615 176.110 174.600 -0.175 0.000 1.026 102 S CA 0.792 58.929 58.200 -0.104 0.000 0.981 102 S CB -0.199 62.946 63.200 -0.093 0.000 0.818 102 S HN 1.914 nan 8.310 nan 0.000 0.472 103 G N 1.246 109.829 108.800 -0.361 0.000 2.141 103 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 103 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 103 G C 0.194 174.833 174.900 -0.434 0.000 0.982 103 G CA 0.356 45.221 45.100 -0.392 0.000 0.662 103 G HN 1.260 nan 8.290 nan 0.000 0.527 104 T N -2.301 111.971 114.554 -0.470 0.000 2.904 104 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 104 T C 1.488 175.907 174.700 -0.468 0.000 1.018 104 T CA 0.118 61.992 62.100 -0.376 0.000 1.075 104 T CB 1.529 70.252 68.868 -0.241 0.000 0.986 104 T HN 0.265 nan 8.240 nan 0.000 0.523 105 R N 0.734 120.963 120.500 -0.452 0.000 2.096 105 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 105 R C 2.559 178.751 176.300 -0.180 0.000 1.127 105 R CA 1.887 57.721 56.100 -0.442 0.000 0.968 105 R CB -1.001 29.038 30.300 -0.435 0.000 0.861 105 R HN 0.767 nan 8.270 nan 0.000 0.440 106 T N 0.995 115.456 114.554 -0.154 0.000 2.708 106 T HA -0.125 4.224 4.350 -0.000 0.000 0.266 106 T C 1.227 175.896 174.700 -0.053 0.000 1.037 106 T CA 1.482 63.541 62.100 -0.068 0.000 1.146 106 T CB -0.271 68.564 68.868 -0.056 0.000 0.865 106 T HN 0.201 nan 8.240 nan 0.000 0.435 107 D N 0.199 120.516 120.400 -0.138 0.000 2.144 107 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 107 D C 1.889 177.989 176.300 -0.335 0.000 0.984 107 D CA 0.964 54.849 54.000 -0.192 0.000 0.834 107 D CB -0.371 40.320 40.800 -0.181 0.000 0.955 107 D HN 0.385 nan 8.370 nan 0.000 0.465 108 Y N 1.275 121.489 120.300 -0.144 0.000 2.207 108 Y HA -0.117 4.433 4.550 -0.000 0.000 0.287 108 Y C 2.460 178.513 175.900 0.255 0.000 1.156 108 Y CA 0.755 58.894 58.100 0.064 0.000 1.182 108 Y CB -0.805 37.700 38.460 0.075 0.000 0.979 108 Y HN -0.064 nan 8.280 nan 0.000 0.521 109 A N 0.100 123.102 122.820 0.305 0.000 1.929 109 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 109 A C 2.094 179.823 177.584 0.243 0.000 1.176 109 A CA 1.622 53.861 52.037 0.336 0.000 0.628 109 A CB -0.555 18.573 19.000 0.214 0.000 0.816 109 A HN 0.397 nan 8.150 nan 0.000 0.444 110 N N -1.149 117.631 118.700 0.133 0.000 2.188 110 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 110 N C 1.394 177.000 175.510 0.162 0.000 1.018 110 N CA 1.493 54.639 53.050 0.160 0.000 0.858 110 N CB -0.577 38.061 38.487 0.252 0.000 0.989 110 N HN 0.828 nan 8.380 nan 0.000 0.426 111 W N 1.539 122.643 121.300 -0.327 0.000 2.355 111 W HA -0.072 4.588 4.660 -0.000 0.000 0.309 111 W C 1.900 178.431 176.519 0.019 0.000 1.206 111 W CA 0.683 57.860 57.345 -0.280 0.000 1.284 111 W CB -0.636 28.501 29.460 -0.537 0.000 1.145 111 W HN 0.013 nan 8.180 nan 0.000 0.502 112 L N 0.674 121.660 121.223 -0.394 0.000 2.141 112 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 112 L C 2.320 178.888 176.870 -0.503 0.000 1.094 112 L CA 1.609 55.963 54.840 -0.810 0.000 0.763 112 L CB -1.312 40.276 42.059 -0.784 0.000 0.908 112 L HN 0.196 nan 8.230 nan 0.000 0.437 113 L N -0.691 120.458 121.223 -0.122 0.000 2.046 113 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 113 L C 2.053 178.947 176.870 0.040 0.000 1.077 113 L CA 1.758 56.611 54.840 0.021 0.000 0.747 113 L CB -0.796 41.337 42.059 0.123 0.000 0.896 113 L HN 0.278 nan 8.230 nan 0.000 0.432 114 D N -1.073 119.355 120.400 0.046 0.000 2.144 114 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 114 D C 2.347 178.660 176.300 0.022 0.000 0.984 114 D CA 1.426 55.476 54.000 0.083 0.000 0.834 114 D CB -0.167 40.748 40.800 0.192 0.000 0.955 114 D HN 0.240 nan 8.370 nan 0.000 0.465 115 V N 0.864 120.712 119.914 -0.109 0.000 2.261 115 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 115 V C 2.223 178.316 176.094 -0.001 0.000 1.047 115 V CA 1.285 63.511 62.300 -0.122 0.000 1.015 115 V CB -0.554 31.061 31.823 -0.346 0.000 0.642 115 V HN 0.032 nan 8.190 nan 0.000 0.446 116 F N 0.839 120.653 119.950 -0.227 0.000 2.069 116 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 116 F C 2.386 178.128 175.800 -0.097 0.000 1.113 116 F CA 1.746 59.650 58.000 -0.161 0.000 1.214 116 F CB -0.983 37.972 39.000 -0.076 0.000 0.978 116 F HN 0.222 nan 8.300 nan 0.000 0.474 117 D N -0.097 120.399 120.400 0.159 0.000 2.104 117 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 117 D C 1.912 178.235 176.300 0.038 0.000 0.994 117 D CA 1.419 55.472 54.000 0.088 0.000 0.830 117 D CB -0.638 40.213 40.800 0.085 0.000 0.959 117 D HN 0.211 nan 8.370 nan 0.000 0.452 118 N N 0.176 118.895 118.700 0.032 0.000 2.166 118 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 118 N C 1.815 177.314 175.510 -0.019 0.000 1.019 118 N CA 0.396 53.460 53.050 0.023 0.000 0.856 118 N CB -0.338 38.180 38.487 0.052 0.000 0.993 118 N HN 0.218 nan 8.380 nan 0.000 0.426 119 L N -0.815 120.352 121.223 -0.093 0.000 2.465 119 L HA 0.105 4.445 4.340 -0.000 0.000 0.224 119 L C 1.075 177.852 176.870 -0.155 0.000 1.145 119 L CA 0.457 55.172 54.840 -0.208 0.000 0.834 119 L CB -0.463 41.286 42.059 -0.518 0.000 0.944 119 L HN 0.312 nan 8.230 nan 0.000 0.451 120 G N 0.783 109.533 108.800 -0.085 0.000 2.137 120 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 120 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 120 G C 0.190 175.058 174.900 -0.055 0.000 1.002 120 G CA -0.264 44.809 45.100 -0.045 0.000 0.702 120 G HN 0.280 nan 8.290 nan 0.000 0.515 121 I N 0.519 121.030 120.570 -0.099 0.000 2.496 121 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 121 I C 1.406 177.523 176.117 -0.001 0.000 1.080 121 I CA -0.553 60.674 61.300 -0.122 0.000 1.404 121 I CB 0.918 38.686 38.000 -0.385 0.000 1.403 121 I HN 0.065 nan 8.210 nan 0.000 0.539 122 E N 5.202 125.401 120.200 -0.002 0.000 2.048 122 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 122 E C 0.128 176.772 176.600 0.073 0.000 0.956 122 E CA 0.885 57.307 56.400 0.037 0.000 0.846 122 E CB 0.287 29.991 29.700 0.006 0.000 0.827 122 E HN 0.493 nan 8.360 nan 0.000 0.466 123 K N 0.185 120.592 120.400 0.011 0.000 2.318 123 K HA 0.470 4.790 4.320 -0.000 0.000 0.249 123 K C -0.654 175.892 176.600 -0.090 0.000 0.942 123 K CA -0.367 55.927 56.287 0.012 0.000 0.808 123 K CB 2.353 34.830 32.500 -0.038 0.000 1.189 123 K HN -0.069 nan 8.250 nan 0.000 0.428 124 S N 0.626 116.277 115.700 -0.081 0.000 2.564 124 S HA 0.351 4.821 4.470 -0.000 0.000 0.274 124 S C -0.833 173.606 174.600 -0.268 0.000 1.124 124 S CA -0.820 57.238 58.200 -0.236 0.000 0.869 124 S CB 0.652 63.665 63.200 -0.311 0.000 1.105 124 S HN 0.527 nan 8.310 nan 0.000 0.472 128 G N 5.285 114.160 108.800 0.125 0.000 2.662 128 G HA2 0.762 4.722 3.960 -0.000 0.000 0.302 128 G HA3 0.762 4.722 3.960 -0.000 0.000 0.302 128 G C -2.044 173.001 174.900 0.242 0.000 1.389 128 G CA -0.596 44.633 45.100 0.215 0.000 0.998 128 G HN 0.503 nan 8.290 nan 0.000 0.502 129 L N 2.415 123.818 121.223 0.300 0.000 2.346 129 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 129 L C 1.013 177.926 176.870 0.070 0.000 1.006 129 L CA 0.199 55.132 54.840 0.155 0.000 0.817 129 L CB 1.810 43.945 42.059 0.127 0.000 1.272 129 L HN 0.926 nan 8.230 nan 0.000 0.421 130 S N 2.547 118.257 115.700 0.017 0.000 4.114 130 S HA -0.343 4.127 4.470 -0.000 0.000 0.618 130 S C 0.944 175.601 174.600 0.096 0.000 1.937 130 S CA 1.679 59.934 58.200 0.091 0.000 4.228 130 S CB -1.298 61.994 63.200 0.154 0.000 0.216 130 S HN 0.929 nan 8.310 nan 0.000 0.528 131 L N 2.675 123.960 121.223 0.103 0.000 2.043 131 L HA 0.062 4.402 4.340 -0.000 0.000 0.212 131 L C 2.400 179.300 176.870 0.050 0.000 1.075 131 L CA 3.193 58.075 54.840 0.070 0.000 0.752 131 L CB -1.364 40.755 42.059 0.099 0.000 0.891 131 L HN 0.708 nan 8.230 nan 0.000 0.432 132 G N -1.443 107.371 108.800 0.022 0.000 2.422 132 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 132 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 132 G C 1.489 176.448 174.900 0.099 0.000 1.140 132 G CA 0.515 45.629 45.100 0.024 0.000 0.775 132 G HN 0.615 nan 8.290 nan 0.000 0.545 133 G N 0.768 109.623 108.800 0.093 0.000 2.408 133 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 133 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 133 G C 1.688 176.617 174.900 0.048 0.000 1.150 133 G CA 0.975 46.127 45.100 0.087 0.000 0.776 133 G HN 0.399 nan 8.290 nan 0.000 0.542 134 L N -0.015 121.197 121.223 -0.019 0.000 2.056 134 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 134 L C 2.431 179.172 176.870 -0.214 0.000 1.078 134 L CA 1.737 56.487 54.840 -0.150 0.000 0.749 134 L CB -0.910 40.926 42.059 -0.372 0.000 0.901 134 L HN 0.310 nan 8.230 nan 0.000 0.433 135 H N -0.918 117.996 119.070 -0.260 0.000 2.421 135 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 135 H C 0.603 176.007 175.328 0.125 0.000 1.087 135 H CA 1.107 57.139 56.048 -0.026 0.000 1.330 135 H CB -0.164 29.621 29.762 0.038 0.000 1.388 135 H HN 0.367 nan 8.280 nan 0.000 0.526 139 F N 2.271 122.266 119.950 0.076 0.000 2.146 139 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 139 F C 1.866 177.642 175.800 -0.039 0.000 1.096 139 F CA 1.819 59.824 58.000 0.008 0.000 1.275 139 F CB -0.190 38.797 39.000 -0.022 0.000 1.008 139 F HN 0.218 nan 8.300 nan 0.000 0.480 140 L N -0.576 120.674 121.223 0.045 0.000 2.201 140 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 140 L C 1.755 178.549 176.870 -0.128 0.000 1.105 140 L CA 1.684 56.490 54.840 -0.056 0.000 0.775 140 L CB -1.449 40.635 42.059 0.042 0.000 0.913 140 L HN 0.187 nan 8.230 nan 0.000 0.440 141 L N -0.843 120.304 121.223 -0.128 0.000 2.179 141 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 141 L C 1.787 178.584 176.870 -0.121 0.000 1.096 141 L CA 0.523 55.288 54.840 -0.125 0.000 0.779 141 L CB -0.237 41.731 42.059 -0.150 0.000 0.922 141 L HN 0.262 nan 8.230 nan 0.000 0.443 145 E N 1.665 121.810 120.200 -0.093 0.000 2.455 145 E HA -0.134 4.216 4.350 -0.000 0.000 0.202 145 E C 0.977 177.569 176.600 -0.014 0.000 1.045 145 E CA 0.894 57.265 56.400 -0.048 0.000 0.872 145 E CB -0.007 29.666 29.700 -0.045 0.000 0.792 145 E HN 0.304 nan 8.360 nan 0.000 0.542 146 R N 0.517 121.008 120.500 -0.015 0.000 2.397 146 R HA 0.284 4.624 4.340 -0.000 0.000 0.241 146 R C 0.039 176.496 176.300 0.262 0.000 0.914 146 R CA -0.058 56.126 56.100 0.140 0.000 1.071 146 R CB 0.810 31.207 30.300 0.162 0.000 1.116 146 R HN 0.003 nan 8.270 nan 0.000 0.524 147 V N 1.291 121.288 119.914 0.140 0.000 2.495 147 V HA 0.284 4.404 4.120 -0.000 0.000 0.298 147 V C 0.890 177.007 176.094 0.039 0.000 1.031 147 V CA -0.776 61.614 62.300 0.150 0.000 0.871 147 V CB 2.678 34.598 31.823 0.162 0.000 0.988 147 V HN -0.025 nan 8.190 nan 0.000 0.432 148 K N 2.174 122.551 120.400 -0.038 0.000 1.997 148 K HA 0.142 4.462 4.320 -0.000 0.000 0.212 148 K C 0.703 177.319 176.600 0.027 0.000 1.033 148 K CA 1.211 57.442 56.287 -0.094 0.000 0.950 148 K CB -0.004 32.274 32.500 -0.371 0.000 0.751 148 K HN 0.799 nan 8.250 nan 0.000 0.444 149 S N -0.644 115.125 115.700 0.116 0.000 2.667 149 S HA 0.764 5.234 4.470 -0.000 0.000 0.292 149 S C -1.286 173.482 174.600 0.280 0.000 1.126 149 S CA -1.078 57.258 58.200 0.227 0.000 0.881 149 S CB 2.320 65.649 63.200 0.215 0.000 1.132 149 S HN 0.295 nan 8.310 nan 0.000 0.492 150 A N 0.290 123.379 122.820 0.449 0.000 2.398 150 A HA 0.859 5.179 4.320 -0.000 0.000 0.301 150 A C -0.419 177.353 177.584 0.314 0.000 1.041 150 A CA -0.562 51.688 52.037 0.355 0.000 0.711 150 A CB 1.199 20.325 19.000 0.210 0.000 1.240 150 A HN 1.689 nan 8.150 nan 0.000 0.420 151 A N 2.923 125.890 122.820 0.245 0.000 2.253 151 A HA 0.671 4.991 4.320 -0.000 0.000 0.316 151 A C -0.475 177.111 177.584 0.003 0.000 1.327 151 A CA -0.211 51.801 52.037 -0.042 0.000 0.917 151 A CB -0.265 18.606 19.000 -0.215 0.000 1.162 151 A HN 0.720 nan 8.150 nan 0.000 0.535 152 I N 3.538 124.104 120.570 -0.006 0.000 2.330 152 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 152 I C -1.069 175.081 176.117 0.056 0.000 1.001 152 I CA -0.559 60.777 61.300 0.061 0.000 1.193 152 I CB 1.386 39.450 38.000 0.107 0.000 1.345 152 I HN 0.369 nan 8.210 nan 0.000 0.461 153 L N 5.444 126.711 121.223 0.074 0.000 2.305 153 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 153 L C 0.663 177.545 176.870 0.021 0.000 1.013 153 L CA -0.189 54.681 54.840 0.051 0.000 0.819 153 L CB 1.238 43.351 42.059 0.089 0.000 1.227 153 L HN 0.585 nan 8.230 nan 0.000 0.417 154 S N 3.073 118.784 115.700 0.018 0.000 3.447 154 S HA -0.118 4.352 4.470 -0.000 0.000 0.371 154 S C -2.214 172.446 174.600 0.101 0.000 0.951 154 S CA -0.160 58.037 58.200 -0.005 0.000 1.269 154 S CB -1.577 61.398 63.200 -0.376 0.000 0.919 154 S HN 0.506 nan 8.310 nan 0.000 0.516 155 P HA 0.386 nan 4.420 nan 0.000 0.274 155 P C -0.181 177.269 177.300 0.250 0.000 1.231 155 P CA -0.316 62.898 63.100 0.191 0.000 0.790 155 P CB 0.648 32.438 31.700 0.149 0.000 0.951 156 A N 2.735 125.640 122.820 0.141 0.000 2.409 156 A HA 0.162 4.482 4.320 -0.000 0.000 0.267 156 A C 0.933 178.433 177.584 -0.140 0.000 1.127 156 A CA -0.039 52.060 52.037 0.103 0.000 0.795 156 A CB -0.840 18.246 19.000 0.143 0.000 1.061 156 A HN 0.717 nan 8.150 nan 0.000 0.502 157 E N 0.849 120.839 120.200 -0.351 0.000 3.422 157 E HA -0.401 3.949 4.350 -0.000 0.000 0.426 157 E C 1.189 177.634 176.600 -0.259 0.000 1.588 157 E CA 2.140 58.293 56.400 -0.411 0.000 1.437 157 E CB -1.316 27.997 29.700 -0.645 0.000 1.496 157 E HN 1.136 nan 8.360 nan 0.000 0.445 158 T N -1.690 112.653 114.554 -0.351 0.000 12.892 158 T HA -0.310 4.040 4.350 -0.000 0.000 0.418 158 T C 1.054 175.435 174.700 -0.531 0.000 1.450 158 T CA 2.602 64.476 62.100 -0.377 0.000 2.382 158 T CB -1.353 67.256 68.868 -0.432 0.000 2.816 158 T HN 0.305 nan 8.240 nan 0.000 0.702 159 F N 1.030 120.903 119.950 -0.129 0.000 2.453 159 F HA 0.552 5.078 4.527 -0.000 0.000 0.284 159 F C 1.057 176.715 175.800 -0.237 0.000 1.065 159 F CA 0.067 57.969 58.000 -0.163 0.000 1.411 159 F CB 0.353 39.244 39.000 -0.181 0.000 1.131 159 F HN 0.198 nan 8.300 nan 0.000 0.582 160 L N 0.763 121.859 121.223 -0.211 0.000 2.354 160 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 160 L C -2.460 174.315 176.870 -0.157 0.000 1.008 160 L CA -2.260 52.470 54.840 -0.183 0.000 0.819 160 L CB 2.225 44.144 42.059 -0.234 0.000 1.339 160 L HN -0.303 nan 8.230 nan 0.000 0.420 161 P HA 0.083 nan 4.420 nan 0.000 0.272 161 P C -0.739 176.646 177.300 0.141 0.000 1.230 161 P CA -0.266 62.816 63.100 -0.031 0.000 0.788 161 P CB 0.366 32.103 31.700 0.061 0.000 0.949 162 F N 0.300 120.361 119.950 0.186 0.000 2.563 162 F HA 0.050 4.577 4.527 -0.000 0.000 0.363 162 F C 1.777 177.748 175.800 0.285 0.000 1.123 162 F CA 0.370 58.465 58.000 0.159 0.000 1.307 162 F CB -0.573 38.383 39.000 -0.075 0.000 1.115 162 F HN 0.356 nan 8.300 nan 0.000 0.592 163 H N 3.855 123.200 119.070 0.459 0.000 2.732 163 H HA 0.021 4.577 4.556 -0.000 0.000 0.351 163 H C 1.264 176.873 175.328 0.469 0.000 1.090 163 H CA 0.187 56.485 56.048 0.417 0.000 1.431 163 H CB 0.436 30.406 29.762 0.347 0.000 1.447 163 H HN 0.709 nan 8.280 nan 0.000 0.582 164 H N 2.871 121.829 119.070 -0.186 0.000 2.457 164 H HA -0.145 4.411 4.556 -0.000 0.000 0.297 164 H C 0.881 176.311 175.328 0.171 0.000 1.092 164 H CA 1.012 57.105 56.048 0.075 0.000 1.309 164 H CB 0.538 30.266 29.762 -0.056 0.000 1.382 164 H HN 0.666 nan 8.280 nan 0.000 0.535 165 D N 0.512 121.176 120.400 0.439 0.000 2.182 165 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 165 D C 1.902 178.274 176.300 0.120 0.000 0.986 165 D CA 0.560 54.766 54.000 0.343 0.000 0.847 165 D CB -0.565 40.571 40.800 0.560 0.000 0.942 165 D HN 0.309 nan 8.370 nan 0.000 0.467 166 F N 0.711 120.730 119.950 0.115 0.000 2.095 166 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 166 F C 1.953 177.663 175.800 -0.150 0.000 1.104 166 F CA 1.413 59.377 58.000 -0.060 0.000 1.232 166 F CB -0.517 38.282 39.000 -0.334 0.000 0.987 166 F HN -0.069 nan 8.300 nan 0.000 0.475 167 Y N 0.790 120.996 120.300 -0.157 0.000 2.200 167 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 167 Y C 2.428 178.166 175.900 -0.271 0.000 1.137 167 Y CA 1.645 59.580 58.100 -0.276 0.000 1.163 167 Y CB -0.903 37.472 38.460 -0.142 0.000 0.988 167 Y HN 0.047 nan 8.280 nan 0.000 0.518 168 K N -1.191 119.168 120.400 -0.069 0.000 2.097 168 K HA -0.192 4.127 4.320 -0.000 0.000 0.206 168 K C 1.815 178.215 176.600 -0.333 0.000 1.049 168 K CA 1.697 57.864 56.287 -0.200 0.000 0.933 168 K CB -0.410 31.954 32.500 -0.226 0.000 0.717 168 K HN 0.284 nan 8.250 nan 0.000 0.442 169 Y N 0.550 120.624 120.300 -0.378 0.000 2.220 169 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 169 Y C 2.435 178.295 175.900 -0.067 0.000 1.129 169 Y CA 1.026 58.947 58.100 -0.299 0.000 1.161 169 Y CB -0.357 37.688 38.460 -0.690 0.000 0.997 169 Y HN 0.057 nan 8.280 nan 0.000 0.522 170 A N 0.153 122.913 122.820 -0.100 0.000 1.883 170 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 170 A C 2.198 179.659 177.584 -0.206 0.000 1.186 170 A CA 1.635 53.487 52.037 -0.309 0.000 0.624 170 A CB -1.169 17.459 19.000 -0.621 0.000 0.822 170 A HN 0.482 nan 8.150 nan 0.000 0.444 171 L N -0.674 120.455 121.223 -0.157 0.000 2.187 171 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 171 L C 2.515 179.322 176.870 -0.105 0.000 1.100 171 L CA 0.891 55.659 54.840 -0.119 0.000 0.765 171 L CB -0.394 41.602 42.059 -0.105 0.000 0.904 171 L HN 0.527 nan 8.230 nan 0.000 0.437 172 G N -1.029 107.714 108.800 -0.095 0.000 2.813 172 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 172 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 172 G C 1.548 176.431 174.900 -0.030 0.000 1.150 172 G CA -0.179 44.886 45.100 -0.059 0.000 0.785 172 G HN 0.213 nan 8.290 nan 0.000 0.535 173 L N 1.222 122.404 121.223 -0.067 0.000 2.043 173 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 173 L C 2.091 178.914 176.870 -0.078 0.000 1.075 173 L CA 1.529 56.315 54.840 -0.091 0.000 0.752 173 L CB -0.575 41.343 42.059 -0.237 0.000 0.891 173 L HN 0.304 nan 8.230 nan 0.000 0.432 174 T N -1.824 112.680 114.554 -0.084 0.000 3.629 174 T HA 0.665 5.015 4.350 -0.000 0.000 0.317 174 T C -0.179 174.495 174.700 -0.043 0.000 1.690 174 T CA -0.179 61.880 62.100 -0.067 0.000 1.276 174 T CB 0.171 68.994 68.868 -0.075 0.000 1.205 174 T HN 0.259 nan 8.240 nan 0.000 0.824 175 A N 1.412 124.217 122.820 -0.025 0.000 2.612 175 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 175 A C 0.033 177.619 177.584 0.003 0.000 1.075 175 A CA -1.087 50.941 52.037 -0.013 0.000 0.680 175 A CB 0.830 19.821 19.000 -0.015 0.000 1.279 175 A HN 0.765 nan 8.150 nan 0.000 0.411 176 S N 1.670 117.374 115.700 0.006 0.000 2.546 176 S HA 0.287 4.757 4.470 -0.000 0.000 0.290 176 S C 0.619 175.237 174.600 0.030 0.000 1.262 176 S CA 0.679 58.889 58.200 0.016 0.000 1.083 176 S CB 0.101 63.308 63.200 0.012 0.000 0.859 176 S HN 1.881 nan 8.310 nan 0.000 0.495 177 N N 1.598 120.325 118.700 0.045 0.000 2.878 177 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 177 N C 0.919 176.487 175.510 0.097 0.000 1.021 177 N CA 1.434 54.525 53.050 0.069 0.000 0.873 177 N CB -1.502 37.022 38.487 0.061 0.000 1.128 177 N HN 0.839 nan 8.380 nan 0.000 0.571 178 G N -0.684 108.166 108.800 0.083 0.000 2.422 178 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 178 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 178 G C 1.453 176.471 174.900 0.197 0.000 1.140 178 G CA 1.161 46.326 45.100 0.107 0.000 0.775 178 G HN 0.287 nan 8.290 nan 0.000 0.545 179 V N 0.380 120.409 119.914 0.192 0.000 2.346 179 V HA -0.121 3.999 4.120 -0.000 0.000 0.244 179 V C 2.930 179.243 176.094 0.364 0.000 1.037 179 V CA 1.972 64.466 62.300 0.324 0.000 1.029 179 V CB -0.512 31.473 31.823 0.269 0.000 0.663 179 V HN 0.403 nan 8.190 nan 0.000 0.454 180 E N -0.289 120.059 120.200 0.246 0.000 2.085 180 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 180 E C 2.308 179.043 176.600 0.225 0.000 0.994 180 E CA 1.721 58.246 56.400 0.208 0.000 0.801 180 E CB -0.924 28.861 29.700 0.142 0.000 0.743 180 E HN 0.838 nan 8.360 nan 0.000 0.453 181 T N 0.324 115.024 114.554 0.242 0.000 2.708 181 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 181 T C 1.582 176.495 174.700 0.354 0.000 1.037 181 T CA 1.423 63.687 62.100 0.274 0.000 1.146 181 T CB -0.493 68.531 68.868 0.260 0.000 0.865 181 T HN 0.364 nan 8.240 nan 0.000 0.435 182 F N 1.690 121.802 119.950 0.269 0.000 2.075 182 F HA -0.023 4.504 4.527 -0.000 0.000 0.297 182 F C 1.974 177.936 175.800 0.271 0.000 1.113 182 F CA 1.205 59.385 58.000 0.299 0.000 1.218 182 F CB -0.440 38.749 39.000 0.314 0.000 0.984 182 F HN 0.030 nan 8.300 nan 0.000 0.472 183 L N 0.075 121.514 121.223 0.361 0.000 2.046 183 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 183 L C 2.253 179.145 176.870 0.037 0.000 1.077 183 L CA 1.207 56.147 54.840 0.167 0.000 0.747 183 L CB -0.944 41.248 42.059 0.221 0.000 0.896 183 L HN 0.170 nan 8.230 nan 0.000 0.432 184 N N -0.661 118.090 118.700 0.084 0.000 2.149 184 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 184 N C 0.622 176.123 175.510 -0.015 0.000 1.019 184 N CA 0.808 53.883 53.050 0.041 0.000 0.857 184 N CB -0.268 38.270 38.487 0.084 0.000 0.997 184 N HN 0.320 nan 8.380 nan 0.000 0.426 189 D N -0.071 120.271 120.400 -0.097 0.000 2.945 189 D HA -0.181 4.459 4.640 -0.000 0.000 0.225 189 D C -0.642 175.631 176.300 -0.045 0.000 1.158 189 D CA 1.001 54.971 54.000 -0.050 0.000 0.805 189 D CB -0.516 40.261 40.800 -0.039 0.000 1.098 189 D HN 0.487 nan 8.370 nan 0.000 0.426 190 Q N 0.148 119.916 119.800 -0.053 0.000 2.226 190 Q HA 0.406 4.746 4.340 -0.000 0.000 0.256 190 Q C 0.247 176.235 176.000 -0.020 0.000 0.962 190 Q CA -0.584 55.195 55.803 -0.041 0.000 0.887 190 Q CB 1.078 29.784 28.738 -0.053 0.000 1.282 190 Q HN 0.038 nan 8.270 nan 0.000 0.449 191 N N 0.614 119.305 118.700 -0.014 0.000 2.949 191 N HA 0.207 4.947 4.740 -0.000 0.000 0.243 191 N C -0.175 175.332 175.510 -0.005 0.000 1.113 191 N CA 0.037 53.084 53.050 -0.004 0.000 0.980 191 N CB 0.327 38.808 38.487 -0.009 0.000 1.256 191 N HN 0.253 nan 8.380 nan 0.000 0.508 192 V N 1.738 121.654 119.914 0.003 0.000 3.212 192 V HA 0.194 4.314 4.120 -0.000 0.000 0.244 192 V C 0.927 177.039 176.094 0.030 0.000 1.151 192 V CA 0.335 62.636 62.300 0.002 0.000 1.119 192 V CB -0.148 31.666 31.823 -0.016 0.000 0.838 192 V HN 0.482 nan 8.190 nan 0.000 0.470 193 L N 0.814 122.071 121.223 0.057 0.000 2.397 193 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 193 L C 0.538 177.506 176.870 0.163 0.000 1.148 193 L CA -0.255 54.660 54.840 0.125 0.000 0.825 193 L CB 0.161 42.323 42.059 0.171 0.000 1.117 193 L HN 0.279 nan 8.230 nan 0.000 0.456 194 H N 4.480 123.640 119.070 0.149 0.000 2.848 194 H HA 0.060 4.616 4.556 -0.000 0.000 0.341 194 H C -1.817 173.557 175.328 0.077 0.000 1.060 194 H CA -1.457 54.628 56.048 0.062 0.000 1.444 194 H CB 1.704 31.416 29.762 -0.083 0.000 1.446 194 H HN 0.340 nan 8.280 nan 0.000 0.583 195 P HA -0.173 nan 4.420 nan 0.000 0.217 195 P C 1.679 179.090 177.300 0.186 0.000 1.151 195 P CA 1.326 64.474 63.100 0.079 0.000 0.849 195 P CB 0.199 31.884 31.700 -0.026 0.000 0.787 196 I N -2.447 118.346 120.570 0.373 0.000 2.286 196 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 196 I C 2.205 178.368 176.117 0.077 0.000 1.115 196 I CA 1.239 62.630 61.300 0.152 0.000 1.392 196 I CB -0.503 37.498 38.000 0.002 0.000 1.065 196 I HN -0.118 nan 8.210 nan 0.000 0.418 197 F N 1.113 121.055 119.950 -0.013 0.000 2.186 197 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 197 F C 2.236 178.028 175.800 -0.014 0.000 1.090 197 F CA 1.343 59.309 58.000 -0.055 0.000 1.307 197 F CB -0.222 38.770 39.000 -0.014 0.000 1.019 197 F HN -0.234 nan 8.300 nan 0.000 0.489 198 V N 0.615 120.554 119.914 0.043 0.000 2.427 198 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 198 V C 2.327 178.438 176.094 0.030 0.000 1.051 198 V CA 1.929 64.248 62.300 0.031 0.000 1.048 198 V CB -0.713 31.183 31.823 0.122 0.000 0.666 198 V HN 0.243 nan 8.190 nan 0.000 0.456 199 K N -0.092 120.317 120.400 0.016 0.000 2.063 199 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 199 K C 2.294 178.880 176.600 -0.024 0.000 1.048 199 K CA 1.888 58.181 56.287 0.009 0.000 0.928 199 K CB -0.198 32.307 32.500 0.009 0.000 0.713 199 K HN 0.516 nan 8.250 nan 0.000 0.442 200 Q N 0.226 119.963 119.800 -0.106 0.000 2.046 200 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 200 Q C 2.061 178.053 176.000 -0.013 0.000 0.975 200 Q CA 1.286 57.011 55.803 -0.130 0.000 0.836 200 Q CB -0.126 28.432 28.738 -0.300 0.000 0.896 200 Q HN 0.258 nan 8.270 nan 0.000 0.428 201 F N 1.855 121.611 119.950 -0.323 0.000 2.069 201 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 201 F C 2.232 178.029 175.800 -0.005 0.000 1.113 201 F CA 2.108 59.988 58.000 -0.200 0.000 1.214 201 F CB -0.308 38.499 39.000 -0.321 0.000 0.978 201 F HN 0.008 nan 8.300 nan 0.000 0.474 202 K N 0.866 121.217 120.400 -0.082 0.000 2.063 202 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 202 K C 2.098 178.660 176.600 -0.064 0.000 1.048 202 K CA 1.573 57.784 56.287 -0.125 0.000 0.928 202 K CB -0.905 31.604 32.500 0.016 0.000 0.713 202 K HN 0.299 nan 8.250 nan 0.000 0.442 203 A N -0.068 122.780 122.820 0.047 0.000 1.972 203 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 203 A C 2.383 180.120 177.584 0.255 0.000 1.169 203 A CA 1.818 53.950 52.037 0.159 0.000 0.635 203 A CB -1.224 17.895 19.000 0.198 0.000 0.810 203 A HN 0.494 nan 8.150 nan 0.000 0.446 204 G N -0.447 108.497 108.800 0.240 0.000 2.402 204 G HA2 0.114 4.074 3.960 -0.000 0.000 0.216 204 G HA3 0.114 4.074 3.960 -0.000 0.000 0.216 204 G C 0.950 175.781 174.900 -0.116 0.000 1.162 204 G CA 0.884 45.953 45.100 -0.051 0.000 0.777 204 G HN 0.322 nan 8.290 nan 0.000 0.539 208 Q N 1.033 120.824 119.800 -0.014 0.000 2.247 208 Q HA 0.068 4.408 4.340 -0.000 0.000 0.211 208 Q C 0.788 176.695 176.000 -0.155 0.000 0.861 208 Q CA 0.635 56.351 55.803 -0.145 0.000 0.949 208 Q CB 0.810 29.506 28.738 -0.069 0.000 1.115 208 Q HN 0.348 nan 8.270 nan 0.000 0.507 209 D N -0.911 119.436 120.400 -0.089 0.000 2.501 209 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 209 D C 0.826 177.100 176.300 -0.042 0.000 1.198 209 D CA -0.167 53.818 54.000 -0.025 0.000 0.830 209 D CB 0.167 41.015 40.800 0.079 0.000 1.014 209 D HN 0.094 nan 8.370 nan 0.000 0.496 210 G N 0.056 108.657 108.800 -0.331 0.000 3.229 210 G HA2 0.272 4.232 3.960 -0.000 0.000 0.165 210 G HA3 0.272 4.232 3.960 -0.000 0.000 0.165 210 G C 0.154 174.929 174.900 -0.208 0.000 1.753 210 G CA -0.541 44.383 45.100 -0.293 0.000 1.054 210 G HN 0.202 nan 8.290 nan 0.000 0.544 211 S N 0.107 115.659 115.700 -0.246 0.000 2.579 211 S HA 0.304 4.774 4.470 -0.000 0.000 0.275 211 S C 0.450 174.967 174.600 -0.137 0.000 1.345 211 S CA -0.322 57.797 58.200 -0.136 0.000 1.031 211 S CB 0.770 63.908 63.200 -0.103 0.000 0.892 211 S HN 0.404 nan 8.310 nan 0.000 0.529 212 R N 1.446 121.899 120.500 -0.079 0.000 2.615 212 R HA 0.235 4.575 4.340 -0.000 0.000 0.270 212 R C -0.140 176.129 176.300 -0.052 0.000 1.081 212 R CA -0.533 55.528 56.100 -0.064 0.000 1.154 212 R CB 0.256 30.533 30.300 -0.039 0.000 1.063 212 R HN 0.563 nan 8.270 nan 0.000 0.519 213 N N 2.270 120.945 118.700 -0.040 0.000 2.509 213 N HA 0.266 5.006 4.740 -0.000 0.000 0.287 213 N C -2.255 173.258 175.510 0.005 0.000 1.121 213 N CA -1.351 51.692 53.050 -0.010 0.000 0.977 213 N CB 0.608 39.093 38.487 -0.004 0.000 1.167 213 N HN 0.350 nan 8.380 nan 0.000 0.476 214 P HA 0.087 nan 4.420 nan 0.000 0.267 214 P C -0.358 176.952 177.300 0.017 0.000 1.200 214 P CA -0.123 62.987 63.100 0.015 0.000 0.772 214 P CB 0.487 32.200 31.700 0.021 0.000 0.855 215 N N 2.297 120.998 118.700 0.001 0.000 2.454 215 N HA 0.122 4.862 4.740 -0.000 0.000 0.254 215 N C -2.063 173.455 175.510 0.013 0.000 1.228 215 N CA -0.928 52.123 53.050 0.002 0.000 0.900 215 N CB -1.194 37.288 38.487 -0.008 0.000 1.089 215 N HN 0.315 nan 8.380 nan 0.000 0.449 216 P HA 0.023 nan 4.420 nan 0.000 0.266 216 P C -0.343 176.966 177.300 0.016 0.000 1.186 216 P CA 0.463 63.584 63.100 0.034 0.000 0.767 216 P CB 0.368 32.084 31.700 0.026 0.000 0.820 217 N N 0.476 119.188 118.700 0.021 0.000 2.600 217 N HA 0.293 5.033 4.740 -0.000 0.000 0.272 217 N C 0.172 175.678 175.510 -0.006 0.000 1.095 217 N CA -0.344 52.701 53.050 -0.009 0.000 0.993 217 N CB 0.994 39.458 38.487 -0.039 0.000 1.603 217 N HN 0.181 nan 8.380 nan 0.000 0.526 218 A N 2.120 124.937 122.820 -0.006 0.000 2.070 218 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 218 A C 0.764 178.317 177.584 -0.052 0.000 1.159 218 A CA 1.304 53.345 52.037 0.007 0.000 0.656 218 A CB -0.087 18.922 19.000 0.015 0.000 0.800 218 A HN 0.683 nan 8.150 nan 0.000 0.453 219 D N -0.555 119.782 120.400 -0.104 0.000 2.336 219 D HA 0.252 4.892 4.640 -0.000 0.000 0.228 219 D C 0.896 177.033 176.300 -0.272 0.000 1.120 219 D CA 0.784 54.666 54.000 -0.197 0.000 0.839 219 D CB 0.294 40.999 40.800 -0.158 0.000 0.932 219 D HN 0.421 nan 8.370 nan 0.000 0.509 220 G N -0.494 108.177 108.800 -0.215 0.000 3.217 220 G HA2 0.498 4.458 3.960 -0.000 0.000 0.213 220 G HA3 0.498 4.458 3.960 -0.000 0.000 0.213 220 G C -0.850 173.940 174.900 -0.185 0.000 1.294 220 G CA -0.513 44.417 45.100 -0.284 0.000 0.987 220 G HN -0.102 nan 8.290 nan 0.000 0.584 221 F N 1.339 121.346 119.950 0.095 0.000 2.432 221 F HA 0.533 5.060 4.527 -0.000 0.000 0.329 221 F C -1.322 174.560 175.800 0.136 0.000 1.076 221 F CA -2.467 55.579 58.000 0.077 0.000 1.018 221 F CB 0.887 39.899 39.000 0.019 0.000 1.201 221 F HN 0.159 nan 8.300 nan 0.000 0.489 222 P HA 0.252 nan 4.420 nan 0.000 0.274 222 P C -1.722 175.722 177.300 0.241 0.000 1.246 222 P CA -0.102 63.155 63.100 0.262 0.000 0.795 222 P CB 1.296 33.093 31.700 0.161 0.000 1.006 223 Y N -0.865 119.368 120.300 -0.111 0.000 2.592 223 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 223 Y C -1.738 173.889 175.900 -0.456 0.000 1.136 223 Y CA -0.938 57.018 58.100 -0.241 0.000 1.042 223 Y CB 1.561 39.894 38.460 -0.211 0.000 1.325 223 Y HN 0.136 nan 8.280 nan 0.000 0.457 224 V N 6.034 125.219 119.914 -1.215 0.000 2.384 224 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 224 V C -0.642 174.644 176.094 -1.347 0.000 1.020 224 V CA -0.730 60.992 62.300 -0.963 0.000 0.850 224 V CB 0.826 32.335 31.823 -0.524 0.000 0.987 224 V HN 0.583 nan 8.190 nan 0.000 0.436 225 F N 2.747 122.328 119.950 -0.615 0.000 2.418 225 F HA 0.394 4.921 4.527 -0.000 0.000 0.341 225 F C 1.452 177.090 175.800 -0.270 0.000 1.120 225 F CA -0.136 57.664 58.000 -0.334 0.000 1.232 225 F CB 0.791 39.707 39.000 -0.139 0.000 1.175 225 F HN 0.625 nan 8.300 nan 0.000 0.569 226 T N -1.666 112.900 114.554 0.019 0.000 2.788 226 T HA 0.096 4.446 4.350 -0.000 0.000 0.287 226 T C 0.797 175.396 174.700 -0.167 0.000 1.007 226 T CA -0.730 61.322 62.100 -0.080 0.000 1.005 226 T CB 0.744 69.599 68.868 -0.022 0.000 1.012 226 T HN 0.493 nan 8.240 nan 0.000 0.530 227 D N 0.113 120.306 120.400 -0.344 0.000 2.097 227 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 227 D C 1.949 178.068 176.300 -0.303 0.000 0.989 227 D CA 1.371 54.953 54.000 -0.695 0.000 0.827 227 D CB -0.356 39.976 40.800 -0.781 0.000 0.966 227 D HN 0.774 nan 8.370 nan 0.000 0.456 228 E N 1.126 121.248 120.200 -0.129 0.000 2.077 228 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 228 E C 1.802 178.403 176.600 0.001 0.000 0.989 228 E CA 1.136 57.521 56.400 -0.026 0.000 0.800 228 E CB -0.110 29.589 29.700 -0.001 0.000 0.746 228 E HN 0.320 nan 8.360 nan 0.000 0.452 229 E N -0.104 120.107 120.200 0.019 0.000 2.058 229 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 229 E C 2.215 178.818 176.600 0.005 0.000 0.997 229 E CA 1.365 57.800 56.400 0.058 0.000 0.801 229 E CB -0.204 29.618 29.700 0.204 0.000 0.746 229 E HN 0.282 nan 8.360 nan 0.000 0.450 230 L N 0.392 121.615 121.223 -0.000 0.000 2.042 230 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 230 L C 2.541 179.453 176.870 0.071 0.000 1.076 230 L CA 1.151 56.009 54.840 0.029 0.000 0.749 230 L CB -0.354 41.761 42.059 0.094 0.000 0.893 230 L HN 0.082 nan 8.230 nan 0.000 0.432 231 R N -0.141 120.407 120.500 0.080 0.000 2.189 231 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 231 R C 2.410 178.741 176.300 0.053 0.000 1.092 231 R CA 1.409 57.570 56.100 0.102 0.000 0.989 231 R CB -0.250 30.123 30.300 0.123 0.000 0.876 231 R HN 0.467 nan 8.270 nan 0.000 0.457 232 S N 0.339 116.054 115.700 0.025 0.000 2.555 232 S HA 0.078 4.548 4.470 -0.000 0.000 0.230 232 S C 0.957 175.554 174.600 -0.005 0.000 0.978 232 S CA 0.147 58.351 58.200 0.007 0.000 0.934 232 S CB 0.050 63.249 63.200 -0.002 0.000 0.766 232 S HN 0.255 nan 8.310 nan 0.000 0.533 233 A N 1.627 124.445 122.820 -0.004 0.000 2.520 233 A HA 0.450 4.770 4.320 -0.000 0.000 0.245 233 A C 0.876 178.465 177.584 0.008 0.000 1.072 233 A CA -0.321 51.711 52.037 -0.009 0.000 0.761 233 A CB 0.047 19.049 19.000 0.003 0.000 1.004 233 A HN 0.567 nan 8.150 nan 0.000 0.499 234 R N 1.040 121.541 120.500 0.002 0.000 2.616 234 R HA 0.276 4.616 4.340 -0.000 0.000 0.427 234 R C -0.515 175.795 176.300 0.017 0.000 1.030 234 R CA 0.253 56.358 56.100 0.007 0.000 1.133 234 R CB 0.862 31.158 30.300 -0.007 0.000 1.444 234 R HN 0.703 nan 8.270 nan 0.000 0.578 235 V N -2.496 117.439 119.914 0.035 0.000 2.962 235 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 235 V C -2.842 173.316 176.094 0.107 0.000 1.099 235 V CA -3.062 59.273 62.300 0.060 0.000 0.971 235 V CB 2.187 34.048 31.823 0.063 0.000 1.028 235 V HN -0.128 nan 8.190 nan 0.000 0.430 236 P HA 0.542 nan 4.420 nan 0.000 0.271 236 P C -0.860 176.692 177.300 0.419 0.000 1.220 236 P CA 0.248 63.494 63.100 0.244 0.000 0.768 236 P CB 0.375 32.176 31.700 0.169 0.000 0.848 237 I N 2.869 123.658 120.570 0.366 0.000 2.582 237 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 237 I C -0.678 175.327 176.117 -0.187 0.000 1.066 237 I CA -1.117 60.285 61.300 0.171 0.000 1.053 237 I CB 2.167 40.222 38.000 0.092 0.000 1.241 237 I HN 0.136 nan 8.210 nan 0.000 0.421 238 L N 7.045 127.879 121.223 -0.649 0.000 2.305 238 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 238 L C -1.347 175.308 176.870 -0.358 0.000 1.013 238 L CA -0.462 53.877 54.840 -0.835 0.000 0.819 238 L CB 1.486 42.675 42.059 -1.449 0.000 1.227 238 L HN 0.507 nan 8.230 nan 0.000 0.417 239 L N 6.315 127.404 121.223 -0.223 0.000 2.305 239 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 239 L C -1.488 175.320 176.870 -0.103 0.000 1.013 239 L CA -0.131 54.645 54.840 -0.106 0.000 0.819 239 L CB 1.178 43.182 42.059 -0.091 0.000 1.227 239 L HN 0.574 nan 8.230 nan 0.000 0.417 240 L N 6.353 127.541 121.223 -0.060 0.000 2.346 240 L HA 0.625 4.965 4.340 -0.000 0.000 0.276 240 L C -0.773 176.087 176.870 -0.016 0.000 1.006 240 L CA -0.613 54.205 54.840 -0.037 0.000 0.817 240 L CB 1.814 43.865 42.059 -0.013 0.000 1.272 240 L HN 0.579 nan 8.230 nan 0.000 0.421 241 L N 1.183 122.386 121.223 -0.034 0.000 2.327 241 L HA 0.764 5.104 4.340 -0.000 0.000 0.258 241 L C 0.137 176.958 176.870 -0.083 0.000 1.024 241 L CA -0.745 54.075 54.840 -0.033 0.000 0.825 241 L CB 2.284 44.326 42.059 -0.029 0.000 1.386 241 L HN 0.620 nan 8.230 nan 0.000 0.417 242 G N -0.677 108.066 108.800 -0.095 0.000 2.388 242 G HA2 0.375 4.335 3.960 -0.000 0.000 0.330 242 G HA3 0.375 4.335 3.960 -0.000 0.000 0.330 242 G C 0.526 175.307 174.900 -0.199 0.000 1.142 242 G CA -0.255 44.763 45.100 -0.136 0.000 0.908 242 G HN 0.862 nan 8.290 nan 0.000 0.473 243 E N 0.511 120.541 120.200 -0.284 0.000 2.160 243 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 243 E C 0.315 176.699 176.600 -0.359 0.000 0.991 243 E CA 1.040 57.224 56.400 -0.361 0.000 0.810 243 E CB -0.105 29.329 29.700 -0.442 0.000 0.742 243 E HN 0.508 nan 8.360 nan 0.000 0.466 244 H N 0.717 119.727 119.070 -0.100 0.000 2.550 244 H HA 0.242 4.798 4.556 -0.000 0.000 0.304 244 H C -0.382 174.841 175.328 -0.175 0.000 1.086 244 H CA -0.217 55.757 56.048 -0.123 0.000 1.089 244 H CB -0.276 29.406 29.762 -0.132 0.000 1.528 244 H HN 0.221 nan 8.280 nan 0.000 0.539 245 E N 1.566 121.714 120.200 -0.086 0.000 2.414 245 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 245 E C 1.149 177.626 176.600 -0.205 0.000 1.000 245 E CA -0.060 56.253 56.400 -0.145 0.000 0.914 245 E CB 0.988 30.625 29.700 -0.105 0.000 0.948 245 E HN 0.160 nan 8.360 nan 0.000 0.444 246 V N 2.757 122.453 119.914 -0.365 0.000 3.570 246 V HA 0.114 4.234 4.120 -0.000 0.000 0.257 246 V C 1.672 177.640 176.094 -0.210 0.000 1.272 246 V CA 0.795 62.850 62.300 -0.408 0.000 1.079 246 V CB -0.770 30.452 31.823 -1.001 0.000 0.829 246 V HN 0.756 nan 8.190 nan 0.000 0.454 247 I N -0.921 119.450 120.570 -0.332 0.000 3.111 247 I HA 0.302 4.472 4.170 -0.000 0.000 0.272 247 I C 0.739 176.859 176.117 0.005 0.000 1.268 247 I CA 0.524 61.713 61.300 -0.186 0.000 1.467 247 I CB -0.263 37.449 38.000 -0.480 0.000 1.087 247 I HN 0.537 nan 8.210 nan 0.000 0.467 248 Y N -1.717 118.658 120.300 0.125 0.000 2.932 248 Y HA 0.444 4.993 4.550 -0.000 0.000 0.384 248 Y C -1.543 174.397 175.900 0.067 0.000 1.193 248 Y CA -2.691 55.491 58.100 0.136 0.000 1.161 248 Y CB -0.385 38.159 38.460 0.141 0.000 1.500 248 Y HN -0.090 nan 8.280 nan 0.000 0.463 249 D N 3.442 124.061 120.400 0.366 0.000 2.338 249 D HA 0.327 4.967 4.640 -0.000 0.000 0.255 249 D C -1.671 174.752 176.300 0.205 0.000 1.237 249 D CA -2.412 51.720 54.000 0.219 0.000 0.883 249 D CB 1.354 42.254 40.800 0.167 0.000 1.087 249 D HN 0.335 nan 8.370 nan 0.000 0.485 250 P HA -0.159 nan 4.420 nan 0.000 0.218 250 P C 1.005 178.194 177.300 -0.184 0.000 1.149 250 P CA 1.126 64.202 63.100 -0.040 0.000 0.817 250 P CB 0.173 31.734 31.700 -0.231 0.000 0.785 251 H N -0.495 118.596 119.070 0.034 0.000 2.395 251 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 251 H C 2.236 177.575 175.328 0.018 0.000 1.070 251 H CA 1.547 57.599 56.048 0.007 0.000 1.356 251 H CB -0.652 29.104 29.762 -0.009 0.000 1.401 251 H HN 0.200 nan 8.280 nan 0.000 0.524 252 S N 0.566 116.342 115.700 0.127 0.000 2.406 252 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 252 S C 2.379 177.006 174.600 0.044 0.000 1.020 252 S CA 0.797 59.055 58.200 0.096 0.000 0.965 252 S CB -0.136 63.116 63.200 0.087 0.000 0.798 252 S HN 0.439 nan 8.310 nan 0.000 0.488 253 A N 1.539 124.334 122.820 -0.041 0.000 1.898 253 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 253 A C 2.229 179.665 177.584 -0.246 0.000 1.181 253 A CA 1.348 53.284 52.037 -0.167 0.000 0.620 253 A CB -0.880 17.968 19.000 -0.254 0.000 0.819 253 A HN 0.593 nan 8.150 nan 0.000 0.442 254 L N -1.260 119.871 121.223 -0.155 0.000 1.994 254 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 254 L C 2.654 179.451 176.870 -0.122 0.000 1.071 254 L CA 2.163 56.900 54.840 -0.171 0.000 0.745 254 L CB -0.523 41.484 42.059 -0.086 0.000 0.892 254 L HN 0.663 nan 8.230 nan 0.000 0.431 255 H N 0.112 119.121 119.070 -0.102 0.000 2.319 255 H HA -0.288 4.268 4.556 -0.000 0.000 0.297 255 H C 2.417 177.690 175.328 -0.091 0.000 1.097 255 H CA 2.352 58.353 56.048 -0.079 0.000 1.285 255 H CB 0.102 29.843 29.762 -0.034 0.000 1.368 255 H HN 0.320 nan 8.280 nan 0.000 0.495 256 R N 0.331 120.782 120.500 -0.083 0.000 2.073 256 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 256 R C 2.582 178.856 176.300 -0.043 0.000 1.134 256 R CA 1.375 57.465 56.100 -0.017 0.000 0.952 256 R CB -0.332 30.041 30.300 0.122 0.000 0.850 256 R HN 0.332 nan 8.270 nan 0.000 0.433 257 A N 0.131 122.748 122.820 -0.338 0.000 1.883 257 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 257 A C 2.224 179.690 177.584 -0.197 0.000 1.186 257 A CA 2.053 53.825 52.037 -0.442 0.000 0.624 257 A CB -0.715 17.691 19.000 -0.989 0.000 0.822 257 A HN 0.449 nan 8.150 nan 0.000 0.444 258 S N 0.111 115.669 115.700 -0.237 0.000 2.382 258 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 258 S C 2.220 176.676 174.600 -0.241 0.000 1.027 258 S CA 1.400 59.483 58.200 -0.195 0.000 0.991 258 S CB -0.278 62.815 63.200 -0.179 0.000 0.823 258 S HN 0.642 nan 8.310 nan 0.000 0.469 259 S N 0.433 115.901 115.700 -0.386 0.000 2.402 259 S HA 0.064 4.533 4.470 -0.000 0.000 0.229 259 S C 1.119 175.319 174.600 -0.667 0.000 1.021 259 S CA 1.066 58.895 58.200 -0.617 0.000 0.974 259 S CB -0.168 62.472 63.200 -0.933 0.000 0.800 259 S HN 0.532 nan 8.310 nan 0.000 0.484 260 F N -0.041 119.860 119.950 -0.082 0.000 2.667 260 F HA 0.329 4.856 4.527 -0.000 0.000 0.288 260 F C 0.423 176.219 175.800 -0.005 0.000 1.086 260 F CA -0.343 57.642 58.000 -0.026 0.000 1.297 260 F CB 0.117 39.121 39.000 0.008 0.000 1.059 260 F HN -0.174 nan 8.300 nan 0.000 0.624 261 V N 3.699 123.709 119.914 0.161 0.000 2.408 261 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 261 V C -2.151 173.977 176.094 0.057 0.000 1.047 261 V CA -1.808 60.560 62.300 0.112 0.000 0.937 261 V CB 0.408 32.298 31.823 0.111 0.000 0.999 261 V HN -0.131 nan 8.190 nan 0.000 0.472 262 P HA 0.183 nan 4.420 nan 0.000 0.267 262 P C 0.078 177.401 177.300 0.039 0.000 1.205 262 P CA 0.151 63.273 63.100 0.036 0.000 0.765 262 P CB 0.259 31.981 31.700 0.036 0.000 0.828 263 D N -0.121 120.297 120.400 0.028 0.000 3.012 263 D HA -0.206 4.434 4.640 -0.000 0.000 0.222 263 D C 0.388 176.724 176.300 0.061 0.000 1.167 263 D CA 0.704 54.730 54.000 0.042 0.000 0.854 263 D CB -1.390 39.442 40.800 0.053 0.000 1.107 263 D HN 0.411 nan 8.370 nan 0.000 0.421 264 I N 0.736 121.328 120.570 0.037 0.000 2.754 264 I HA -0.064 4.106 4.170 -0.000 0.000 0.285 264 I C 0.559 176.679 176.117 0.006 0.000 1.166 264 I CA 0.471 61.786 61.300 0.024 0.000 1.417 264 I CB 0.491 38.482 38.000 -0.015 0.000 1.382 264 I HN -0.122 nan 8.210 nan 0.000 0.588 265 E N 6.634 126.822 120.200 -0.020 0.000 2.145 265 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 265 E C -1.111 175.416 176.600 -0.122 0.000 0.906 265 E CA -0.739 55.634 56.400 -0.045 0.000 0.761 265 E CB 1.693 31.391 29.700 -0.004 0.000 1.116 265 E HN 0.651 nan 8.360 nan 0.000 0.408 266 A N 3.870 126.634 122.820 -0.092 0.000 2.449 266 A HA 0.589 4.908 4.320 -0.000 0.000 0.302 266 A C -1.028 176.512 177.584 -0.073 0.000 1.048 266 A CA -0.764 51.209 52.037 -0.108 0.000 0.708 266 A CB 1.422 20.342 19.000 -0.134 0.000 1.274 266 A HN 0.706 nan 8.150 nan 0.000 0.410 267 E N 0.608 120.767 120.200 -0.067 0.000 2.392 267 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 267 E C -1.819 174.747 176.600 -0.058 0.000 0.964 267 E CA -0.897 55.479 56.400 -0.041 0.000 0.777 267 E CB 1.783 31.480 29.700 -0.004 0.000 1.249 267 E HN 0.320 nan 8.360 nan 0.000 0.449 268 V N 3.039 122.912 119.914 -0.068 0.000 2.370 268 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 268 V C 0.189 176.214 176.094 -0.116 0.000 1.029 268 V CA -0.545 61.685 62.300 -0.116 0.000 0.870 268 V CB 0.827 32.546 31.823 -0.175 0.000 0.984 268 V HN 0.582 nan 8.190 nan 0.000 0.451 269 I N 4.407 124.895 120.570 -0.137 0.000 2.428 269 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 269 I C 0.835 176.817 176.117 -0.226 0.000 1.019 269 I CA -0.213 60.970 61.300 -0.196 0.000 1.351 269 I CB 1.047 38.949 38.000 -0.163 0.000 1.412 269 I HN 0.727 nan 8.210 nan 0.000 0.513 270 K N 4.132 124.378 120.400 -0.256 0.000 2.258 270 K HA 0.164 4.484 4.320 -0.000 0.000 0.264 270 K C 0.691 177.178 176.600 -0.188 0.000 1.007 270 K CA -0.345 55.810 56.287 -0.220 0.000 0.941 270 K CB -0.083 32.307 32.500 -0.184 0.000 0.966 270 K HN 0.802 nan 8.250 nan 0.000 0.480 271 N N -1.974 116.646 118.700 -0.133 0.000 2.725 271 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 271 N C -0.368 175.139 175.510 -0.005 0.000 1.103 271 N CA 1.222 54.265 53.050 -0.012 0.000 0.707 271 N CB -1.732 36.735 38.487 -0.034 0.000 1.043 271 N HN 1.400 nan 8.380 nan 0.000 0.553 272 A N -1.782 121.017 122.820 -0.036 0.000 2.606 272 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 272 A C 0.532 178.097 177.584 -0.032 0.000 1.082 272 A CA 0.086 52.104 52.037 -0.031 0.000 0.685 272 A CB 1.496 20.451 19.000 -0.075 0.000 1.284 272 A HN 0.268 nan 8.150 nan 0.000 0.408 273 G N -0.890 107.894 108.800 -0.026 0.000 3.356 273 G HA2 0.395 4.355 3.960 -0.000 0.000 0.178 273 G HA3 0.395 4.355 3.960 -0.000 0.000 0.178 273 G C 0.741 175.602 174.900 -0.064 0.000 1.175 273 G CA 0.756 45.828 45.100 -0.046 0.000 0.840 273 G HN 0.952 nan 8.290 nan 0.000 0.658 274 H N -0.640 118.314 119.070 -0.192 0.000 2.299 274 H HA 0.024 4.580 4.556 -0.000 0.000 0.302 274 H C 1.552 176.806 175.328 -0.124 0.000 1.078 274 H CA 1.677 57.610 56.048 -0.191 0.000 1.323 274 H CB -0.213 29.390 29.762 -0.266 0.000 1.381 274 H HN 0.029 nan 8.280 nan 0.000 0.498 275 V N 3.768 123.616 119.914 -0.110 0.000 2.346 275 V HA 0.012 4.132 4.120 -0.000 0.000 0.320 275 V C 1.261 177.297 176.094 -0.096 0.000 1.663 275 V CA 0.259 62.486 62.300 -0.123 0.000 1.667 275 V CB -0.915 30.917 31.823 0.015 0.000 1.465 275 V HN 0.397 nan 8.190 nan 0.000 0.524 276 L N 0.514 121.674 121.223 -0.104 0.000 2.187 276 L HA 0.013 4.353 4.340 -0.000 0.000 0.213 276 L C 1.636 178.489 176.870 -0.029 0.000 1.100 276 L CA 1.223 56.029 54.840 -0.057 0.000 0.765 276 L CB -1.480 40.550 42.059 -0.048 0.000 0.904 276 L HN 0.517 nan 8.230 nan 0.000 0.437 280 Q N 0.928 120.707 119.800 -0.036 0.000 3.075 280 Q HA 0.218 4.558 4.340 -0.000 0.000 0.318 280 Q C -2.269 173.737 176.000 0.011 0.000 0.907 280 Q CA -1.324 54.476 55.803 -0.004 0.000 0.882 280 Q CB 1.485 30.228 28.738 0.007 0.000 1.386 280 Q HN 0.223 nan 8.270 nan 0.000 0.408 281 P HA -0.141 nan 4.420 nan 0.000 0.215 281 P C 1.146 178.397 177.300 -0.083 0.000 1.157 281 P CA 1.280 64.315 63.100 -0.108 0.000 0.863 281 P CB 0.305 31.898 31.700 -0.179 0.000 0.787 282 T N -0.510 114.016 114.554 -0.047 0.000 2.607 282 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 282 T C 1.779 176.484 174.700 0.007 0.000 1.049 282 T CA 1.789 63.871 62.100 -0.030 0.000 1.162 282 T CB -1.313 67.553 68.868 -0.003 0.000 0.863 282 T HN 0.080 nan 8.240 nan 0.000 0.424 283 Y N 1.460 121.734 120.300 -0.044 0.000 2.145 283 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 283 Y C 2.393 178.288 175.900 -0.010 0.000 1.145 283 Y CA 0.978 59.063 58.100 -0.026 0.000 1.148 283 Y CB -0.577 37.865 38.460 -0.029 0.000 0.981 283 Y HN -0.028 nan 8.280 nan 0.000 0.507 284 V N 1.090 121.078 119.914 0.124 0.000 2.407 284 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 284 V C 2.033 178.171 176.094 0.072 0.000 1.055 284 V CA 2.062 64.417 62.300 0.092 0.000 1.049 284 V CB -0.755 31.156 31.823 0.147 0.000 0.662 284 V HN 0.475 nan 8.190 nan 0.000 0.455 285 N N 0.022 118.731 118.700 0.014 0.000 2.084 285 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 285 N C 1.956 177.547 175.510 0.135 0.000 1.030 285 N CA 1.479 54.573 53.050 0.073 0.000 0.849 285 N CB -0.393 37.963 38.487 -0.218 0.000 1.012 285 N HN 0.493 nan 8.380 nan 0.000 0.423 286 E N 1.139 121.313 120.200 -0.044 0.000 2.047 286 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 286 E C 1.945 178.462 176.600 -0.139 0.000 0.987 286 E CA 0.689 57.041 56.400 -0.080 0.000 0.799 286 E CB 0.043 29.664 29.700 -0.131 0.000 0.752 286 E HN 0.059 nan 8.360 nan 0.000 0.449 287 R N 0.748 121.073 120.500 -0.292 0.000 2.096 287 R HA -0.074 4.266 4.340 -0.000 0.000 0.240 287 R C 1.201 177.393 176.300 -0.180 0.000 1.139 287 R CA 1.050 56.970 56.100 -0.300 0.000 0.952 287 R CB -0.735 29.281 30.300 -0.473 0.000 0.854 287 R HN -0.005 nan 8.270 nan 0.000 0.436 291 F N 1.535 121.379 119.950 -0.177 0.000 2.095 291 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 291 F C 1.542 177.319 175.800 -0.037 0.000 1.104 291 F CA 1.839 59.745 58.000 -0.157 0.000 1.232 291 F CB -0.139 38.695 39.000 -0.277 0.000 0.987 291 F HN 0.064 nan 8.300 nan 0.000 0.475 292 F N 0.302 120.068 119.950 -0.307 0.000 2.325 292 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 292 F C 2.306 177.953 175.800 -0.255 0.000 1.090 292 F CA 1.076 58.752 58.000 -0.541 0.000 1.392 292 F CB -1.737 36.829 39.000 -0.723 0.000 1.053 292 F HN 0.112 nan 8.300 nan 0.000 0.521 293 N N -0.128 118.609 118.700 0.060 0.000 2.171 293 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 293 N C 0.308 175.831 175.510 0.022 0.000 1.021 293 N CA 1.121 54.214 53.050 0.071 0.000 0.854 293 N CB 0.171 38.688 38.487 0.049 0.000 0.994 293 N HN 0.152 nan 8.380 nan 0.000 0.426 294 A N 0.000 122.805 122.820 -0.025 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 294 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 294 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486