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 3c7v_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.364 175.328 0.060 0.000 0.993 26 H CA 0.000 56.070 56.048 0.036 0.000 1.023 26 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 27 P HA -0.264 nan 4.420 nan 0.000 0.223 27 P C 1.507 178.683 177.300 -0.206 0.000 0.816 27 P CA 2.823 65.833 63.100 -0.149 0.000 1.074 27 P CB -0.002 31.642 31.700 -0.094 0.000 0.700 28 E N -1.521 118.363 120.200 -0.526 0.000 2.455 28 E HA -0.172 4.176 4.350 -0.002 0.000 0.202 28 E C 1.677 178.061 176.600 -0.360 0.000 1.045 28 E CA 0.867 56.932 56.400 -0.559 0.000 0.872 28 E CB -0.473 28.638 29.700 -0.982 0.000 0.792 28 E HN 0.137 nan 8.360 nan 0.000 0.542 29 T N 0.186 114.595 114.554 -0.241 0.000 2.929 29 T HA -0.086 4.262 4.350 -0.002 0.000 0.271 29 T C 1.533 176.100 174.700 -0.222 0.000 1.085 29 T CA 0.514 62.504 62.100 -0.183 0.000 1.125 29 T CB 0.013 68.819 68.868 -0.103 0.000 0.874 29 T HN 0.168 nan 8.240 nan 0.000 0.494 30 L N 0.717 121.856 121.223 -0.140 0.000 2.217 30 L HA 0.050 4.389 4.340 -0.002 0.000 0.211 30 L C 2.650 179.377 176.870 -0.238 0.000 1.107 30 L CA 1.063 55.808 54.840 -0.159 0.000 0.783 30 L CB -1.356 40.687 42.059 -0.028 0.000 0.919 30 L HN 0.247 nan 8.230 nan 0.000 0.442 31 V N 0.297 120.100 119.914 -0.185 0.000 2.427 31 V HA -0.270 3.848 4.120 -0.002 0.000 0.248 31 V C 2.720 178.702 176.094 -0.187 0.000 1.051 31 V CA 1.866 64.067 62.300 -0.167 0.000 1.048 31 V CB -0.070 31.680 31.823 -0.122 0.000 0.666 31 V HN 0.361 nan 8.190 nan 0.000 0.456 32 K N 0.227 120.509 120.400 -0.196 0.000 2.057 32 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 32 K C 1.828 178.290 176.600 -0.230 0.000 1.050 32 K CA 2.328 58.505 56.287 -0.183 0.000 0.935 32 K CB -0.962 31.434 32.500 -0.172 0.000 0.715 32 K HN 0.361 nan 8.250 nan 0.000 0.439 33 V N 2.407 122.125 119.914 -0.326 0.000 2.392 33 V HA -0.236 3.883 4.120 -0.002 0.000 0.249 33 V C 2.597 178.437 176.094 -0.423 0.000 1.059 33 V CA 2.126 64.190 62.300 -0.393 0.000 1.051 33 V CB -0.666 30.850 31.823 -0.511 0.000 0.658 33 V HN 0.469 nan 8.190 nan 0.000 0.455 34 K N 0.676 120.804 120.400 -0.454 0.000 2.001 34 K HA -0.257 4.062 4.320 -0.002 0.000 0.208 34 K C 1.910 178.414 176.600 -0.159 0.000 1.048 34 K CA 2.366 58.457 56.287 -0.327 0.000 0.932 34 K CB -0.623 31.726 32.500 -0.252 0.000 0.715 34 K HN 0.443 nan 8.250 nan 0.000 0.437 35 D N 0.469 120.785 120.400 -0.140 0.000 2.104 35 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 35 D C 1.808 178.067 176.300 -0.069 0.000 0.994 35 D CA 1.944 55.892 54.000 -0.087 0.000 0.830 35 D CB -0.177 40.573 40.800 -0.084 0.000 0.959 35 D HN 0.360 nan 8.370 nan 0.000 0.452 36 A N 0.283 123.049 122.820 -0.090 0.000 1.908 36 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 36 A C 2.181 179.752 177.584 -0.021 0.000 1.181 36 A CA 1.984 53.986 52.037 -0.060 0.000 0.627 36 A CB -0.816 18.134 19.000 -0.082 0.000 0.818 36 A HN 0.397 nan 8.150 nan 0.000 0.445 37 E N -0.472 119.716 120.200 -0.020 0.000 2.153 37 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 37 E C 1.033 177.656 176.600 0.039 0.000 0.988 37 E CA 1.392 57.820 56.400 0.046 0.000 0.811 37 E CB -0.052 29.700 29.700 0.088 0.000 0.746 37 E HN 0.619 nan 8.360 nan 0.000 0.466 38 D N -0.446 119.959 120.400 0.009 0.000 2.249 38 D HA -0.086 4.553 4.640 -0.002 0.000 0.205 38 D C 1.798 178.103 176.300 0.008 0.000 0.962 38 D CA 0.516 54.523 54.000 0.010 0.000 0.860 38 D CB 0.094 40.892 40.800 -0.003 0.000 0.955 38 D HN 0.127 nan 8.370 nan 0.000 0.505 39 Q N -0.055 119.745 119.800 -0.000 0.000 2.096 39 Q HA 0.077 4.416 4.340 -0.002 0.000 0.197 39 Q C 2.197 178.204 176.000 0.011 0.000 0.964 39 Q CA 0.635 56.439 55.803 0.000 0.000 0.838 39 Q CB 0.061 28.793 28.738 -0.010 0.000 0.906 39 Q HN 0.364 nan 8.270 nan 0.000 0.444 40 L N -0.523 120.712 121.223 0.020 0.000 2.446 40 L HA 0.158 4.497 4.340 -0.002 0.000 0.219 40 L C 1.063 177.958 176.870 0.041 0.000 1.116 40 L CA 0.416 55.275 54.840 0.032 0.000 0.844 40 L CB -0.299 41.785 42.059 0.042 0.000 0.970 40 L HN 0.308 nan 8.230 nan 0.000 0.457 41 G N 0.957 109.782 108.800 0.042 0.000 2.305 41 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.287 41 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.287 41 G C 0.094 175.031 174.900 0.061 0.000 1.036 41 G CA 0.415 45.543 45.100 0.047 0.000 0.887 41 G HN 0.605 nan 8.290 nan 0.000 0.505 42 A N -1.060 121.810 122.820 0.083 0.000 2.593 42 A HA 0.874 5.193 4.320 -0.002 0.000 0.290 42 A C 0.217 177.896 177.584 0.157 0.000 1.126 42 A CA -0.719 51.382 52.037 0.106 0.000 0.695 42 A CB 0.966 20.030 19.000 0.107 0.000 1.290 42 A HN 0.497 nan 8.150 nan 0.000 0.414 43 R N -0.271 120.345 120.500 0.194 0.000 2.623 43 R HA 0.425 4.764 4.340 -0.002 0.000 0.271 43 R C -1.077 175.475 176.300 0.420 0.000 1.043 43 R CA 0.101 56.383 56.100 0.303 0.000 1.083 43 R CB 0.524 30.979 30.300 0.257 0.000 0.974 43 R HN 0.375 nan 8.270 nan 0.000 0.436 44 V N 1.659 121.837 119.914 0.441 0.000 2.577 44 V HA 0.424 4.543 4.120 -0.002 0.000 0.303 44 V C 0.223 176.519 176.094 0.337 0.000 1.042 44 V CA -0.847 61.634 62.300 0.302 0.000 0.872 44 V CB 2.067 34.014 31.823 0.205 0.000 0.998 44 V HN 0.958 nan 8.190 nan 0.000 0.423 45 G N 3.010 111.732 108.800 -0.130 0.000 2.372 45 G HA2 0.624 4.583 3.960 -0.002 0.000 0.323 45 G HA3 0.624 4.583 3.960 -0.002 0.000 0.323 45 G C -1.766 173.191 174.900 0.096 0.000 1.152 45 G CA -0.425 44.630 45.100 -0.076 0.000 0.906 45 G HN 0.661 nan 8.290 nan 0.000 0.460 46 Y N 2.144 122.501 120.300 0.096 0.000 2.504 46 Y HA 0.740 5.289 4.550 -0.002 0.000 0.344 46 Y C -1.440 174.504 175.900 0.073 0.000 1.023 46 Y CA -1.708 56.431 58.100 0.065 0.000 1.020 46 Y CB 1.979 40.498 38.460 0.098 0.000 1.282 46 Y HN 0.616 nan 8.280 nan 0.000 0.454 47 I N 5.088 125.275 120.570 -0.638 0.000 2.680 47 I HA 0.377 4.546 4.170 -0.002 0.000 0.291 47 I C -1.886 173.857 176.117 -0.624 0.000 1.244 47 I CA -0.438 60.476 61.300 -0.644 0.000 1.042 47 I CB 1.881 39.735 38.000 -0.244 0.000 1.277 47 I HN 0.834 nan 8.210 nan 0.000 0.423 48 E N 6.813 126.671 120.200 -0.570 0.000 2.176 48 E HA 0.514 4.863 4.350 -0.002 0.000 0.267 48 E C -1.949 174.507 176.600 -0.239 0.000 0.893 48 E CA -0.702 55.514 56.400 -0.306 0.000 0.761 48 E CB 1.941 31.500 29.700 -0.236 0.000 1.133 48 E HN 0.489 nan 8.360 nan 0.000 0.409 49 L N 3.573 124.696 121.223 -0.167 0.000 2.333 49 L HA 0.356 4.695 4.340 -0.002 0.000 0.269 49 L C -0.920 175.869 176.870 -0.135 0.000 1.010 49 L CA -0.467 54.290 54.840 -0.138 0.000 0.818 49 L CB 1.976 43.983 42.059 -0.087 0.000 1.306 49 L HN 0.579 nan 8.230 nan 0.000 0.430 50 D N 1.593 121.913 120.400 -0.134 0.000 2.316 50 D HA 0.160 4.799 4.640 -0.002 0.000 0.245 50 D C 1.064 177.326 176.300 -0.062 0.000 1.171 50 D CA -0.328 53.603 54.000 -0.116 0.000 0.856 50 D CB 0.870 41.595 40.800 -0.124 0.000 1.090 50 D HN 0.464 nan 8.370 nan 0.000 0.476 51 L N 4.672 125.876 121.223 -0.032 0.000 2.013 51 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 51 L C 1.400 178.255 176.870 -0.025 0.000 1.073 51 L CA 1.963 56.794 54.840 -0.015 0.000 0.753 51 L CB -0.807 41.256 42.059 0.007 0.000 0.890 51 L HN 0.618 nan 8.230 nan 0.000 0.432 52 N N -1.385 117.297 118.700 -0.030 0.000 2.062 52 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 52 N C 1.793 177.283 175.510 -0.034 0.000 1.042 52 N CA 1.549 54.580 53.050 -0.032 0.000 0.845 52 N CB -0.114 38.355 38.487 -0.031 0.000 1.024 52 N HN 0.503 nan 8.380 nan 0.000 0.424 53 S N -0.391 115.285 115.700 -0.039 0.000 2.387 53 S HA 0.093 4.561 4.470 -0.002 0.000 0.226 53 S C 1.671 176.246 174.600 -0.042 0.000 1.026 53 S CA 1.116 59.292 58.200 -0.040 0.000 0.972 53 S CB 0.020 63.194 63.200 -0.043 0.000 0.814 53 S HN 0.519 nan 8.310 nan 0.000 0.477 54 G N 0.924 109.695 108.800 -0.048 0.000 2.175 54 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 54 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 54 G C -0.065 174.801 174.900 -0.056 0.000 0.982 54 G CA 0.143 45.214 45.100 -0.048 0.000 0.641 54 G HN 0.611 nan 8.290 nan 0.000 0.527 55 K N 0.291 120.654 120.400 -0.063 0.000 2.270 55 K HA 0.512 4.831 4.320 -0.002 0.000 0.276 55 K C 0.833 177.379 176.600 -0.090 0.000 1.023 55 K CA -0.490 55.757 56.287 -0.067 0.000 0.955 55 K CB 1.039 33.503 32.500 -0.061 0.000 0.975 55 K HN 0.275 nan 8.250 nan 0.000 0.471 56 I N 4.442 124.962 120.570 -0.083 0.000 2.556 56 I HA -0.097 4.072 4.170 -0.002 0.000 0.284 56 I C 1.292 177.336 176.117 -0.121 0.000 1.114 56 I CA 0.128 61.366 61.300 -0.104 0.000 1.418 56 I CB 0.506 38.459 38.000 -0.078 0.000 1.394 56 I HN 0.558 nan 8.210 nan 0.000 0.552 57 L N 5.519 126.628 121.223 -0.189 0.000 2.253 57 L HA 0.157 4.496 4.340 -0.002 0.000 0.205 57 L C 0.500 177.318 176.870 -0.085 0.000 1.078 57 L CA 0.598 55.279 54.840 -0.264 0.000 0.805 57 L CB -0.030 41.673 42.059 -0.593 0.000 0.963 57 L HN 0.724 nan 8.230 nan 0.000 0.459 58 E N -0.933 119.206 120.200 -0.101 0.000 2.396 58 E HA 0.473 4.822 4.350 -0.002 0.000 0.280 58 E C -1.226 175.291 176.600 -0.138 0.000 1.065 58 E CA -0.778 55.616 56.400 -0.011 0.000 0.831 58 E CB 1.729 31.513 29.700 0.139 0.000 1.272 58 E HN -0.040 nan 8.360 nan 0.000 0.443 59 S N 0.835 116.518 115.700 -0.027 0.000 2.588 59 S HA 0.790 5.259 4.470 -0.002 0.000 0.269 59 S C -1.619 173.109 174.600 0.214 0.000 1.157 59 S CA -0.944 57.231 58.200 -0.041 0.000 0.824 59 S CB 1.649 64.812 63.200 -0.061 0.000 1.126 59 S HN 0.686 nan 8.310 nan 0.000 0.464 60 F N 1.825 121.820 119.950 0.076 0.000 2.653 60 F HA 0.581 5.107 4.527 -0.002 0.000 0.327 60 F C 0.156 176.037 175.800 0.135 0.000 1.195 60 F CA -0.462 57.620 58.000 0.136 0.000 0.993 60 F CB 1.512 40.640 39.000 0.212 0.000 1.259 60 F HN 0.916 nan 8.300 nan 0.000 0.478 61 R N 4.160 124.368 120.500 -0.486 0.000 3.251 61 R HA -0.156 4.183 4.340 -0.002 0.000 0.249 61 R C -2.166 174.148 176.300 0.024 0.000 0.949 61 R CA 0.671 56.623 56.100 -0.246 0.000 0.645 61 R CB -1.204 28.972 30.300 -0.206 0.000 1.065 61 R HN 0.500 nan 8.270 nan 0.000 0.452 62 P HA -0.132 nan 4.420 nan 0.000 0.229 62 P C 0.089 177.431 177.300 0.071 0.000 1.160 62 P CA 1.159 64.286 63.100 0.045 0.000 0.777 62 P CB 0.330 32.028 31.700 -0.002 0.000 0.814 63 E N -0.182 120.048 120.200 0.049 0.000 2.736 63 E HA 0.178 4.527 4.350 -0.002 0.000 0.208 63 E C -0.092 176.529 176.600 0.035 0.000 0.996 63 E CA -0.155 56.269 56.400 0.039 0.000 1.104 63 E CB 0.438 30.142 29.700 0.006 0.000 1.111 63 E HN 0.403 nan 8.360 nan 0.000 0.455 64 E N 0.993 121.246 120.200 0.090 0.000 2.212 64 E HA 0.364 4.713 4.350 -0.002 0.000 0.270 64 E C -0.307 176.280 176.600 -0.022 0.000 0.956 64 E CA -0.734 55.657 56.400 -0.015 0.000 0.825 64 E CB 1.736 31.388 29.700 -0.080 0.000 1.167 64 E HN -0.025 nan 8.360 nan 0.000 0.400 65 R N 1.572 121.951 120.500 -0.200 0.000 2.390 65 R HA 0.385 4.724 4.340 -0.002 0.000 0.291 65 R C -0.862 175.152 176.300 -0.477 0.000 1.070 65 R CA 0.081 56.069 56.100 -0.187 0.000 1.014 65 R CB 0.473 30.686 30.300 -0.145 0.000 1.007 65 R HN 0.303 nan 8.270 nan 0.000 0.466 66 F N 2.175 122.018 119.950 -0.179 0.000 2.588 66 F HA 0.367 4.893 4.527 -0.002 0.000 0.310 66 F C -2.103 173.511 175.800 -0.310 0.000 1.082 66 F CA -2.922 54.944 58.000 -0.223 0.000 0.929 66 F CB 1.836 40.666 39.000 -0.283 0.000 1.254 66 F HN 0.311 nan 8.300 nan 0.000 0.455 67 P HA 0.207 nan 4.420 nan 0.000 0.267 67 P C 0.541 177.782 177.300 -0.097 0.000 1.209 67 P CA 0.128 63.202 63.100 -0.045 0.000 0.763 67 P CB 0.566 32.281 31.700 0.025 0.000 0.816 68 M N 2.249 121.805 119.600 -0.073 0.000 2.175 68 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 68 M C 0.982 177.418 176.300 0.226 0.000 1.063 68 M CA 1.578 56.911 55.300 0.054 0.000 1.119 68 M CB -0.510 32.175 32.600 0.142 0.000 1.377 68 M HN 0.452 nan 8.290 nan 0.000 0.415 69 M N -1.759 117.949 119.600 0.180 0.000 7.319 69 M HA -0.339 4.139 4.480 -0.002 0.000 0.114 69 M C 1.042 177.532 176.300 0.316 0.000 0.480 69 M CA 1.035 56.458 55.300 0.205 0.000 1.311 69 M CB -1.334 31.367 32.600 0.169 0.000 0.421 69 M HN 0.016 nan 8.290 nan 0.000 0.204 70 S N -0.080 115.737 115.700 0.195 0.000 2.547 70 S HA -0.081 4.388 4.470 -0.002 0.000 0.235 70 S C 1.558 176.157 174.600 -0.002 0.000 0.980 70 S CA 1.517 59.768 58.200 0.086 0.000 0.941 70 S CB -0.706 62.481 63.200 -0.021 0.000 0.763 70 S HN 0.778 nan 8.310 nan 0.000 0.532 71 T N 0.283 114.914 114.554 0.127 0.000 2.977 71 T HA -0.125 4.224 4.350 -0.002 0.000 0.271 71 T C 1.540 176.304 174.700 0.107 0.000 1.105 71 T CA 0.926 63.093 62.100 0.112 0.000 1.116 71 T CB -0.789 68.212 68.868 0.222 0.000 0.878 71 T HN 0.585 nan 8.240 nan 0.000 0.509 72 F N 1.948 121.939 119.950 0.068 0.000 2.293 72 F HA 0.268 4.794 4.527 -0.002 0.000 0.300 72 F C 1.904 177.714 175.800 0.016 0.000 1.086 72 F CA 0.271 58.297 58.000 0.044 0.000 1.375 72 F CB -0.489 38.521 39.000 0.017 0.000 1.045 72 F HN 0.023 nan 8.300 nan 0.000 0.516 73 K N 0.797 120.616 120.400 -0.967 0.000 2.211 73 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 73 K C 2.009 178.406 176.600 -0.339 0.000 1.047 73 K CA 1.251 57.031 56.287 -0.846 0.000 0.935 73 K CB -0.330 31.744 32.500 -0.709 0.000 0.728 73 K HN 0.298 nan 8.250 nan 0.000 0.452 74 V N 1.455 121.267 119.914 -0.170 0.000 2.453 74 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 74 V C 2.010 178.116 176.094 0.019 0.000 1.048 74 V CA 1.398 63.676 62.300 -0.037 0.000 1.049 74 V CB -0.313 31.523 31.823 0.022 0.000 0.672 74 V HN 0.280 nan 8.190 nan 0.000 0.457 75 L N -0.759 120.494 121.223 0.050 0.000 2.056 75 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 75 L C 2.479 179.388 176.870 0.065 0.000 1.078 75 L CA 1.154 56.072 54.840 0.130 0.000 0.749 75 L CB -0.714 41.468 42.059 0.205 0.000 0.901 75 L HN 0.346 nan 8.230 nan 0.000 0.433 76 L N 0.043 121.277 121.223 0.017 0.000 1.989 76 L HA -0.239 4.100 4.340 -0.002 0.000 0.211 76 L C 2.452 179.257 176.870 -0.108 0.000 1.071 76 L CA 1.953 56.768 54.840 -0.041 0.000 0.749 76 L CB -0.695 41.325 42.059 -0.065 0.000 0.890 76 L HN 0.244 nan 8.230 nan 0.000 0.431 77 c N 0.144 118.686 118.600 -0.096 0.000 2.448 77 c HA 0.084 4.653 4.570 -0.002 0.000 0.280 77 c C 2.698 176.804 174.090 0.027 0.000 1.398 77 c CA 0.306 56.608 56.329 -0.045 0.000 1.774 77 c CB -1.895 40.579 42.510 -0.061 0.000 1.888 77 c HN 0.786 nan 8.230 nan 0.000 0.519 78 G N 0.620 109.427 108.800 0.011 0.000 2.402 78 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.216 78 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.216 78 G C 1.880 176.683 174.900 -0.161 0.000 1.162 78 G CA 0.918 46.040 45.100 0.037 0.000 0.777 78 G HN 0.563 nan 8.290 nan 0.000 0.539 79 A N 0.222 122.745 122.820 -0.496 0.000 1.902 79 A HA 0.054 4.372 4.320 -0.002 0.000 0.217 79 A C 2.603 179.923 177.584 -0.439 0.000 1.181 79 A CA 1.843 53.261 52.037 -1.031 0.000 0.623 79 A CB -0.687 17.679 19.000 -1.057 0.000 0.818 79 A HN 0.248 nan 8.150 nan 0.000 0.443 80 V N 0.089 119.868 119.914 -0.226 0.000 2.295 80 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 80 V C 2.561 178.634 176.094 -0.034 0.000 1.049 80 V CA 1.991 64.232 62.300 -0.097 0.000 1.024 80 V CB -0.711 31.083 31.823 -0.049 0.000 0.648 80 V HN 0.577 nan 8.190 nan 0.000 0.447 81 L N 0.669 121.896 121.223 0.007 0.000 2.131 81 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 81 L C 2.705 179.588 176.870 0.022 0.000 1.092 81 L CA 1.760 56.627 54.840 0.044 0.000 0.759 81 L CB -0.662 41.442 42.059 0.076 0.000 0.903 81 L HN 0.571 nan 8.230 nan 0.000 0.435 82 S N -0.301 115.400 115.700 0.001 0.000 2.383 82 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 82 S C 2.029 176.650 174.600 0.035 0.000 1.026 82 S CA 0.642 58.873 58.200 0.052 0.000 0.981 82 S CB -0.345 62.944 63.200 0.149 0.000 0.818 82 S HN 0.378 nan 8.310 nan 0.000 0.472 83 R N 0.527 121.023 120.500 -0.007 0.000 2.092 83 R HA 0.095 4.433 4.340 -0.002 0.000 0.231 83 R C 2.176 178.487 176.300 0.018 0.000 1.119 83 R CA 1.371 57.475 56.100 0.006 0.000 0.970 83 R CB -0.477 29.813 30.300 -0.017 0.000 0.864 83 R HN 0.384 nan 8.270 nan 0.000 0.440 84 I N 1.470 122.051 120.570 0.018 0.000 2.179 84 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 84 I C 1.525 177.656 176.117 0.023 0.000 1.088 84 I CA 1.563 62.878 61.300 0.024 0.000 1.357 84 I CB -1.062 36.956 38.000 0.031 0.000 1.051 84 I HN 0.125 nan 8.210 nan 0.000 0.409 85 D N 1.261 121.677 120.400 0.026 0.000 2.149 85 D HA -0.128 4.510 4.640 -0.002 0.000 0.198 85 D C 1.869 178.185 176.300 0.028 0.000 0.990 85 D CA 1.548 55.563 54.000 0.026 0.000 0.839 85 D CB -0.030 40.790 40.800 0.034 0.000 0.948 85 D HN 0.341 nan 8.370 nan 0.000 0.460 86 A N -0.601 122.239 122.820 0.033 0.000 2.337 86 A HA 0.465 4.784 4.320 -0.002 0.000 0.227 86 A C 1.660 179.261 177.584 0.028 0.000 1.259 86 A CA 0.792 52.849 52.037 0.034 0.000 0.870 86 A CB -0.354 18.673 19.000 0.044 0.000 0.927 86 A HN 0.218 nan 8.150 nan 0.000 0.497 87 G N -0.692 108.122 108.800 0.024 0.000 2.166 87 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.260 87 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.260 87 G C 0.728 175.642 174.900 0.023 0.000 0.986 87 G CA 0.843 45.956 45.100 0.022 0.000 0.683 87 G HN 0.622 nan 8.290 nan 0.000 0.527 88 Q N -0.775 119.040 119.800 0.025 0.000 2.398 88 Q HA 0.310 4.649 4.340 -0.002 0.000 0.204 88 Q C 1.005 177.018 176.000 0.022 0.000 0.932 88 Q CA 1.267 57.084 55.803 0.025 0.000 0.916 88 Q CB 0.436 29.190 28.738 0.026 0.000 1.024 88 Q HN 0.618 nan 8.270 nan 0.000 0.504 89 E N -0.138 120.075 120.200 0.021 0.000 2.429 89 E HA 0.291 4.640 4.350 -0.002 0.000 0.276 89 E C -1.802 174.813 176.600 0.025 0.000 0.953 89 E CA -0.706 55.707 56.400 0.022 0.000 0.787 89 E CB 1.638 31.348 29.700 0.016 0.000 1.307 89 E HN -0.185 nan 8.360 nan 0.000 0.458 90 Q N 2.247 122.063 119.800 0.027 0.000 2.310 90 Q HA 0.409 4.747 4.340 -0.002 0.000 0.270 90 Q C -0.060 175.961 176.000 0.036 0.000 1.025 90 Q CA -0.214 55.607 55.803 0.029 0.000 0.772 90 Q CB 1.501 30.255 28.738 0.026 0.000 1.253 90 Q HN 0.789 nan 8.270 nan 0.000 0.450 91 L N 1.799 123.050 121.223 0.046 0.000 2.187 91 L HA -0.091 4.248 4.340 -0.002 0.000 0.213 91 L C 1.500 178.400 176.870 0.051 0.000 1.100 91 L CA 1.553 56.434 54.840 0.068 0.000 0.765 91 L CB -0.033 42.078 42.059 0.085 0.000 0.904 91 L HN 0.867 nan 8.230 nan 0.000 0.437 92 G N -0.816 108.005 108.800 0.035 0.000 2.985 92 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.209 92 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.209 92 G C 0.806 175.716 174.900 0.016 0.000 1.165 92 G CA -0.465 44.650 45.100 0.025 0.000 0.776 92 G HN 0.175 nan 8.290 nan 0.000 0.541 93 R N 0.827 121.338 120.500 0.018 0.000 2.522 93 R HA 0.222 4.561 4.340 -0.002 0.000 0.284 93 R C 0.187 176.484 176.300 -0.004 0.000 1.032 93 R CA -0.451 55.658 56.100 0.016 0.000 1.049 93 R CB 0.319 30.632 30.300 0.022 0.000 0.956 93 R HN 0.142 nan 8.270 nan 0.000 0.422 94 R N 5.300 125.790 120.500 -0.017 0.000 2.254 94 R HA 0.235 4.574 4.340 -0.002 0.000 0.318 94 R C -0.635 175.596 176.300 -0.115 0.000 1.031 94 R CA -0.577 55.469 56.100 -0.090 0.000 0.905 94 R CB 0.707 30.932 30.300 -0.125 0.000 1.050 94 R HN 0.486 nan 8.270 nan 0.000 0.456 95 I N 5.157 125.657 120.570 -0.116 0.000 2.336 95 I HA 0.236 4.405 4.170 -0.002 0.000 0.292 95 I C -0.038 176.038 176.117 -0.069 0.000 0.991 95 I CA -0.551 60.735 61.300 -0.023 0.000 1.227 95 I CB 1.332 39.366 38.000 0.055 0.000 1.366 95 I HN 0.618 nan 8.210 nan 0.000 0.466 96 H N 7.289 126.437 119.070 0.130 0.000 2.519 96 H HA 0.377 4.931 4.556 -0.002 0.000 0.316 96 H C -0.699 174.698 175.328 0.115 0.000 1.065 96 H CA -0.161 55.919 56.048 0.053 0.000 1.264 96 H CB 1.252 31.012 29.762 -0.003 0.000 1.413 96 H HN 0.490 nan 8.280 nan 0.000 0.465 97 Y N 0.353 120.716 120.300 0.104 0.000 2.686 97 Y HA 0.639 5.188 4.550 -0.002 0.000 0.330 97 Y C 0.038 175.976 175.900 0.063 0.000 1.082 97 Y CA -1.307 56.834 58.100 0.069 0.000 1.158 97 Y CB 0.818 39.304 38.460 0.044 0.000 1.333 97 Y HN 0.483 nan 8.280 nan 0.000 0.519 98 S N -0.981 114.821 115.700 0.170 0.000 2.740 98 S HA 0.277 4.746 4.470 -0.002 0.000 0.300 98 S C 0.474 175.145 174.600 0.119 0.000 1.147 98 S CA -0.657 57.582 58.200 0.065 0.000 0.871 98 S CB 1.747 64.969 63.200 0.037 0.000 1.173 98 S HN 0.712 nan 8.310 nan 0.000 0.510 99 Q N 1.013 120.849 119.800 0.061 0.000 2.152 99 Q HA -0.155 4.184 4.340 -0.002 0.000 0.206 99 Q C 1.773 177.806 176.000 0.055 0.000 0.985 99 Q CA 2.390 58.228 55.803 0.059 0.000 0.863 99 Q CB -0.812 27.942 28.738 0.027 0.000 0.904 99 Q HN 0.819 nan 8.270 nan 0.000 0.422 100 N N -0.201 118.524 118.700 0.042 0.000 2.223 100 N HA -0.143 4.596 4.740 -0.002 0.000 0.185 100 N C 0.676 176.198 175.510 0.021 0.000 1.016 100 N CA 1.595 54.657 53.050 0.020 0.000 0.863 100 N CB -0.026 38.463 38.487 0.004 0.000 0.983 100 N HN 0.288 nan 8.380 nan 0.000 0.429 101 D N -0.286 120.149 120.400 0.059 0.000 2.317 101 D HA -0.022 4.617 4.640 -0.002 0.000 0.211 101 D C 0.138 176.468 176.300 0.050 0.000 0.966 101 D CA 0.218 54.248 54.000 0.050 0.000 0.876 101 D CB 0.219 41.078 40.800 0.099 0.000 0.927 101 D HN 0.335 nan 8.370 nan 0.000 0.519 102 L N 1.808 123.077 121.223 0.075 0.000 2.410 102 L HA 0.098 4.437 4.340 -0.002 0.000 0.273 102 L C 0.479 177.371 176.870 0.038 0.000 1.152 102 L CA -0.274 54.604 54.840 0.063 0.000 0.855 102 L CB 0.965 43.072 42.059 0.080 0.000 1.129 102 L HN -0.151 nan 8.230 nan 0.000 0.463 103 V N 0.037 119.975 119.914 0.040 0.000 3.155 103 V HA 0.468 4.587 4.120 -0.002 0.000 0.313 103 V C -0.154 175.962 176.094 0.036 0.000 1.162 103 V CA -1.131 61.193 62.300 0.040 0.000 1.048 103 V CB 1.691 33.553 31.823 0.065 0.000 1.092 103 V HN 0.760 nan 8.190 nan 0.000 0.447 104 E N 0.494 120.707 120.200 0.021 0.000 2.529 104 E HA 0.050 4.399 4.350 -0.002 0.000 0.259 104 E C -1.120 175.514 176.600 0.057 0.000 0.966 104 E CA 0.493 56.864 56.400 -0.047 0.000 0.937 104 E CB -0.165 29.504 29.700 -0.051 0.000 0.923 104 E HN 0.798 nan 8.360 nan 0.000 0.468 105 Y N 1.374 121.690 120.300 0.026 0.000 3.016 105 Y HA -0.219 4.331 4.550 -0.001 0.000 0.152 105 Y C -0.416 175.494 175.900 0.016 0.000 1.832 105 Y CA 0.472 58.585 58.100 0.021 0.000 0.998 105 Y CB -1.526 36.949 38.460 0.025 0.000 1.507 105 Y HN 0.331 nan 8.280 nan 0.000 0.378 106 S N 0.737 116.509 115.700 0.120 0.000 2.300 106 S HA 0.170 4.638 4.470 -0.002 0.000 0.172 106 S C -1.274 173.366 174.600 0.067 0.000 1.484 106 S CA -0.582 57.665 58.200 0.079 0.000 1.265 106 S CB 0.868 64.102 63.200 0.057 0.000 1.313 106 S HN 0.345 nan 8.310 nan 0.000 0.387 107 P HA -0.069 nan 4.420 nan 0.000 0.217 107 P C 1.327 178.660 177.300 0.056 0.000 1.150 107 P CA 0.946 64.080 63.100 0.057 0.000 0.832 107 P CB 0.089 31.824 31.700 0.059 0.000 0.787 108 V N 0.695 120.649 119.914 0.068 0.000 2.379 108 V HA -0.140 3.979 4.120 -0.002 0.000 0.243 108 V C 2.892 179.095 176.094 0.182 0.000 1.035 108 V CA 2.494 64.864 62.300 0.116 0.000 1.035 108 V CB -2.146 29.739 31.823 0.103 0.000 0.673 108 V HN 0.233 nan 8.190 nan 0.000 0.457 109 T N -1.522 113.105 114.554 0.122 0.000 2.788 109 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 109 T C 1.799 176.667 174.700 0.279 0.000 1.044 109 T CA 1.546 63.747 62.100 0.168 0.000 1.139 109 T CB -0.336 68.489 68.868 -0.070 0.000 0.867 109 T HN 0.445 nan 8.240 nan 0.000 0.454 110 E N 1.680 121.974 120.200 0.158 0.000 2.077 110 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 110 E C 2.254 178.900 176.600 0.076 0.000 0.989 110 E CA 1.121 57.594 56.400 0.122 0.000 0.800 110 E CB -0.308 29.431 29.700 0.065 0.000 0.746 110 E HN 0.451 nan 8.360 nan 0.000 0.452 111 K N 0.163 120.577 120.400 0.022 0.000 2.148 111 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 111 K C 0.871 177.355 176.600 -0.193 0.000 1.050 111 K CA 1.105 57.324 56.287 -0.113 0.000 0.942 111 K CB -0.213 32.166 32.500 -0.200 0.000 0.724 111 K HN 0.268 nan 8.250 nan 0.000 0.446 112 H N -0.190 118.937 119.070 0.096 0.000 2.505 112 H HA 0.075 4.629 4.556 -0.002 0.000 0.289 112 H C 1.103 176.446 175.328 0.026 0.000 1.052 112 H CA -0.300 55.798 56.048 0.083 0.000 1.156 112 H CB 0.557 30.395 29.762 0.126 0.000 1.507 112 H HN 0.028 nan 8.280 nan 0.000 0.548 113 L N 0.936 122.207 121.223 0.080 0.000 2.081 113 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 113 L C 2.382 179.116 176.870 -0.226 0.000 1.080 113 L CA 2.196 56.946 54.840 -0.150 0.000 0.754 113 L CB -0.623 41.423 42.059 -0.021 0.000 0.893 113 L HN 0.422 nan 8.230 nan 0.000 0.433 114 T N -3.206 111.298 114.554 -0.082 0.000 2.812 114 T HA -0.141 4.207 4.350 -0.002 0.000 0.264 114 T C 1.483 176.174 174.700 -0.015 0.000 1.042 114 T CA 1.024 63.092 62.100 -0.052 0.000 1.140 114 T CB -0.674 68.182 68.868 -0.020 0.000 0.870 114 T HN 0.637 nan 8.240 nan 0.000 0.445 115 D N 1.178 121.591 120.400 0.022 0.000 2.354 115 D HA 0.290 4.929 4.640 -0.002 0.000 0.209 115 D C 1.349 177.659 176.300 0.016 0.000 1.015 115 D CA 0.536 54.577 54.000 0.068 0.000 0.867 115 D CB -0.307 40.553 40.800 0.100 0.000 0.933 115 D HN 0.696 nan 8.370 nan 0.000 0.520 116 G N 0.679 109.434 108.800 -0.076 0.000 2.725 116 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.220 116 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.220 116 G C -0.752 174.159 174.900 0.018 0.000 1.357 116 G CA -0.101 44.917 45.100 -0.136 0.000 0.866 116 G HN 0.256 nan 8.290 nan 0.000 0.548 117 M N 0.316 119.937 119.600 0.036 0.000 2.465 117 M HA 0.467 4.945 4.480 -0.002 0.000 0.284 117 M C 0.468 176.726 176.300 -0.070 0.000 1.212 117 M CA -0.301 54.968 55.300 -0.052 0.000 0.910 117 M CB 2.677 35.265 32.600 -0.020 0.000 1.725 117 M HN 1.166 nan 8.290 nan 0.000 0.477 118 T N -1.254 113.251 114.554 -0.081 0.000 2.849 118 T HA 0.324 4.673 4.350 -0.002 0.000 0.284 118 T C 1.081 175.757 174.700 -0.039 0.000 1.004 118 T CA -0.858 61.213 62.100 -0.048 0.000 1.021 118 T CB 0.988 69.842 68.868 -0.024 0.000 1.013 118 T HN 0.415 nan 8.240 nan 0.000 0.527 119 V N 1.372 121.276 119.914 -0.016 0.000 2.380 119 V HA -0.181 3.937 4.120 -0.002 0.000 0.251 119 V C 2.996 179.082 176.094 -0.013 0.000 1.063 119 V CA 2.327 64.617 62.300 -0.017 0.000 1.055 119 V CB -1.017 30.813 31.823 0.010 0.000 0.657 119 V HN 0.950 nan 8.190 nan 0.000 0.455 120 R N 0.012 120.546 120.500 0.056 0.000 2.081 120 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 120 R C 2.240 178.568 176.300 0.047 0.000 1.131 120 R CA 1.951 58.156 56.100 0.174 0.000 0.960 120 R CB -0.174 30.248 30.300 0.202 0.000 0.856 120 R HN 0.629 nan 8.270 nan 0.000 0.436 121 E N 0.306 120.492 120.200 -0.023 0.000 2.152 121 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 121 E C 2.063 178.564 176.600 -0.166 0.000 0.983 121 E CA 0.954 57.303 56.400 -0.084 0.000 0.818 121 E CB 0.016 29.644 29.700 -0.121 0.000 0.758 121 E HN 0.369 nan 8.360 nan 0.000 0.467 122 L N 0.155 121.272 121.223 -0.176 0.000 2.056 122 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 122 L C 2.524 179.195 176.870 -0.333 0.000 1.078 122 L CA 0.709 55.421 54.840 -0.213 0.000 0.749 122 L CB -0.341 41.617 42.059 -0.168 0.000 0.901 122 L HN 0.293 nan 8.230 nan 0.000 0.433 123 c N -1.272 117.034 118.600 -0.490 0.000 2.440 123 c HA -0.146 4.423 4.570 -0.002 0.000 0.278 123 c C 3.360 176.790 174.090 -1.100 0.000 1.295 123 c CA 1.272 57.080 56.329 -0.870 0.000 1.738 123 c CB -0.475 41.230 42.510 -1.341 0.000 1.987 123 c HN 0.580 nan 8.230 nan 0.000 0.492 124 S N 0.692 115.796 115.700 -0.994 0.000 2.356 124 S HA -0.128 4.341 4.470 -0.002 0.000 0.223 124 S C 2.031 176.411 174.600 -0.366 0.000 1.032 124 S CA 1.736 59.509 58.200 -0.711 0.000 1.005 124 S CB -0.300 62.793 63.200 -0.178 0.000 0.867 124 S HN 0.604 nan 8.310 nan 0.000 0.449 125 A N 1.325 123.984 122.820 -0.268 0.000 1.898 125 A HA 0.247 4.566 4.320 -0.002 0.000 0.216 125 A C 2.485 179.958 177.584 -0.185 0.000 1.181 125 A CA 1.817 53.756 52.037 -0.163 0.000 0.620 125 A CB -1.401 17.533 19.000 -0.111 0.000 0.819 125 A HN 0.779 nan 8.150 nan 0.000 0.442 126 A N -0.245 122.421 122.820 -0.256 0.000 1.902 126 A HA -0.052 4.266 4.320 -0.002 0.000 0.217 126 A C 2.136 179.569 177.584 -0.252 0.000 1.181 126 A CA 1.627 53.514 52.037 -0.250 0.000 0.623 126 A CB -0.494 18.326 19.000 -0.300 0.000 0.818 126 A HN 0.501 nan 8.150 nan 0.000 0.443 127 I N -0.565 119.828 120.570 -0.296 0.000 2.296 127 I HA -0.136 4.033 4.170 -0.002 0.000 0.242 127 I C 2.824 178.865 176.117 -0.127 0.000 1.087 127 I CA 1.656 62.830 61.300 -0.211 0.000 1.393 127 I CB -0.473 37.410 38.000 -0.196 0.000 1.093 127 I HN 0.505 nan 8.210 nan 0.000 0.421 128 T N -1.307 113.177 114.554 -0.118 0.000 2.985 128 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 128 T C 1.522 176.190 174.700 -0.053 0.000 1.076 128 T CA 0.819 62.888 62.100 -0.052 0.000 1.135 128 T CB 0.109 68.969 68.868 -0.014 0.000 0.890 128 T HN 0.088 nan 8.240 nan 0.000 0.480 129 M N 0.254 119.813 119.600 -0.070 0.000 2.306 129 M HA 0.416 4.894 4.480 -0.002 0.000 0.292 129 M C 1.078 177.344 176.300 -0.057 0.000 1.018 129 M CA 0.050 55.322 55.300 -0.046 0.000 1.007 129 M CB 0.052 32.638 32.600 -0.024 0.000 1.510 129 M HN 0.379 nan 8.290 nan 0.000 0.537 130 S N 2.547 118.193 115.700 -0.091 0.000 3.587 130 S HA -0.137 4.332 4.470 -0.002 0.000 0.337 130 S C 0.116 174.678 174.600 -0.063 0.000 1.119 130 S CA 0.441 58.581 58.200 -0.101 0.000 0.976 130 S CB -1.297 61.838 63.200 -0.108 0.000 0.922 130 S HN 0.646 nan 8.310 nan 0.000 0.503 131 D N 0.701 121.068 120.400 -0.055 0.000 2.472 131 D HA 0.084 4.723 4.640 -0.002 0.000 0.248 131 D C 1.220 177.515 176.300 -0.008 0.000 1.174 131 D CA 0.429 54.420 54.000 -0.015 0.000 0.883 131 D CB 0.091 40.867 40.800 -0.039 0.000 1.149 131 D HN 0.666 nan 8.370 nan 0.000 0.488 132 N N 1.548 120.283 118.700 0.058 0.000 2.171 132 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 132 N C 1.479 177.033 175.510 0.073 0.000 1.021 132 N CA 0.838 53.942 53.050 0.091 0.000 0.854 132 N CB 0.277 38.857 38.487 0.155 0.000 0.994 132 N HN 0.359 nan 8.380 nan 0.000 0.426 133 T N 0.691 115.264 114.554 0.032 0.000 2.788 133 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 133 T C 2.030 176.680 174.700 -0.083 0.000 1.044 133 T CA 1.103 63.192 62.100 -0.019 0.000 1.139 133 T CB -0.257 68.569 68.868 -0.070 0.000 0.867 133 T HN 0.298 nan 8.240 nan 0.000 0.454 134 A N 1.500 124.254 122.820 -0.109 0.000 1.902 134 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 134 A C 2.645 180.175 177.584 -0.091 0.000 1.181 134 A CA 1.887 53.834 52.037 -0.148 0.000 0.623 134 A CB -1.113 17.794 19.000 -0.155 0.000 0.818 134 A HN 0.509 nan 8.150 nan 0.000 0.443 135 A N 0.163 122.956 122.820 -0.046 0.000 1.902 135 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 135 A C 1.923 179.578 177.584 0.118 0.000 1.181 135 A CA 1.876 53.914 52.037 0.001 0.000 0.623 135 A CB -0.654 18.364 19.000 0.029 0.000 0.818 135 A HN 0.532 nan 8.150 nan 0.000 0.443 136 N N 0.169 118.986 118.700 0.195 0.000 2.166 136 N HA -0.093 4.646 4.740 -0.002 0.000 0.186 136 N C 1.618 177.329 175.510 0.336 0.000 1.019 136 N CA 1.286 54.572 53.050 0.392 0.000 0.856 136 N CB -0.520 38.205 38.487 0.397 0.000 0.993 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 L N 0.353 121.648 121.223 0.120 0.000 2.017 137 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 137 L C 2.146 179.059 176.870 0.072 0.000 1.073 137 L CA 0.871 55.748 54.840 0.061 0.000 0.745 137 L CB -0.452 41.552 42.059 -0.091 0.000 0.894 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 L N -0.679 120.555 121.223 0.018 0.000 2.083 138 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 138 L C 2.500 179.374 176.870 0.008 0.000 1.083 138 L CA 1.077 55.910 54.840 -0.011 0.000 0.752 138 L CB -0.399 41.618 42.059 -0.069 0.000 0.899 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 L N -0.910 120.325 121.223 0.020 0.000 2.046 139 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 139 L C 2.602 179.480 176.870 0.012 0.000 1.077 139 L CA 1.458 56.237 54.840 -0.101 0.000 0.747 139 L CB -0.727 41.062 42.059 -0.450 0.000 0.896 139 L HN 0.243 nan 8.230 nan 0.000 0.432 140 T N -1.308 113.398 114.554 0.253 0.000 2.746 140 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 140 T C 1.912 176.702 174.700 0.151 0.000 1.039 140 T CA 1.873 64.167 62.100 0.323 0.000 1.142 140 T CB -0.401 68.650 68.868 0.306 0.000 0.866 140 T HN 0.579 nan 8.240 nan 0.000 0.444 141 T N 1.423 116.032 114.554 0.093 0.000 2.929 141 T HA -0.056 4.293 4.350 -0.002 0.000 0.271 141 T C 1.875 176.594 174.700 0.033 0.000 1.085 141 T CA 1.195 63.326 62.100 0.053 0.000 1.125 141 T CB -0.749 68.135 68.868 0.027 0.000 0.874 141 T HN 0.701 nan 8.240 nan 0.000 0.494 142 I N -3.036 117.545 120.570 0.017 0.000 3.968 142 I HA 0.636 4.805 4.170 -0.002 0.000 0.328 142 I C 1.537 177.663 176.117 0.015 0.000 1.290 142 I CA 0.143 61.441 61.300 -0.003 0.000 1.163 142 I CB 0.060 38.029 38.000 -0.050 0.000 1.024 142 I HN 0.357 nan 8.210 nan 0.000 0.413 143 G N 0.840 109.666 108.800 0.043 0.000 2.168 143 G HA2 0.126 4.084 3.960 -0.002 0.000 0.197 143 G HA3 0.126 4.084 3.960 -0.002 0.000 0.197 143 G C 0.650 175.580 174.900 0.050 0.000 0.997 143 G CA -0.316 44.820 45.100 0.059 0.000 0.658 143 G HN 1.508 nan 8.290 nan 0.000 0.513 144 G N -0.967 107.814 108.800 -0.032 0.000 2.655 144 G HA2 0.231 4.190 3.960 -0.002 0.000 0.680 144 G HA3 0.231 4.190 3.960 -0.002 0.000 0.680 144 G C -1.046 173.665 174.900 -0.314 0.000 1.302 144 G CA 0.163 45.126 45.100 -0.228 0.000 0.872 144 G HN 0.501 nan 8.290 nan 0.000 0.540 145 P HA -0.098 nan 4.420 nan 0.000 0.217 145 P C 1.877 179.078 177.300 -0.165 0.000 1.151 145 P CA 1.989 64.873 63.100 -0.360 0.000 0.849 145 P CB -0.014 31.431 31.700 -0.425 0.000 0.787 146 K N -0.607 119.732 120.400 -0.103 0.000 2.097 146 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 146 K C 1.857 178.451 176.600 -0.010 0.000 1.049 146 K CA 1.056 57.318 56.287 -0.041 0.000 0.933 146 K CB -0.281 32.209 32.500 -0.017 0.000 0.717 146 K HN 0.175 nan 8.250 nan 0.000 0.442 147 E N 0.767 120.961 120.200 -0.010 0.000 2.216 147 E HA -0.119 4.229 4.350 -0.002 0.000 0.192 147 E C 1.940 178.586 176.600 0.077 0.000 0.988 147 E CA 0.511 56.931 56.400 0.033 0.000 0.834 147 E CB -0.131 29.583 29.700 0.023 0.000 0.772 147 E HN 0.145 nan 8.360 nan 0.000 0.479 148 L N 1.124 122.367 121.223 0.034 0.000 2.056 148 L HA -0.077 4.261 4.340 -0.002 0.000 0.207 148 L C 2.009 178.987 176.870 0.180 0.000 1.078 148 L CA 1.789 56.689 54.840 0.099 0.000 0.749 148 L CB -0.878 41.200 42.059 0.031 0.000 0.901 148 L HN -0.020 nan 8.230 nan 0.000 0.433 149 T N 0.019 114.627 114.554 0.090 0.000 2.746 149 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 149 T C 1.927 176.709 174.700 0.137 0.000 1.039 149 T CA 1.361 63.518 62.100 0.095 0.000 1.142 149 T CB -0.543 68.342 68.868 0.030 0.000 0.866 149 T HN 0.518 nan 8.240 nan 0.000 0.444 150 A N 1.244 124.133 122.820 0.115 0.000 1.902 150 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 150 A C 2.015 179.707 177.584 0.180 0.000 1.181 150 A CA 1.490 53.599 52.037 0.119 0.000 0.623 150 A CB -1.031 18.015 19.000 0.078 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 F N 0.731 120.721 119.950 0.067 0.000 2.095 151 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 151 F C 1.878 177.728 175.800 0.082 0.000 1.104 151 F CA 1.942 59.982 58.000 0.067 0.000 1.232 151 F CB -0.363 38.667 39.000 0.049 0.000 0.987 151 F HN 0.156 nan 8.300 nan 0.000 0.475 152 L N -0.611 120.633 121.223 0.035 0.000 2.017 152 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 152 L C 2.581 179.419 176.870 -0.054 0.000 1.073 152 L CA 1.881 56.678 54.840 -0.072 0.000 0.745 152 L CB -1.164 40.958 42.059 0.105 0.000 0.894 152 L HN 0.243 nan 8.230 nan 0.000 0.432 153 H N 0.541 119.619 119.070 0.013 0.000 2.353 153 H HA -0.196 4.359 4.556 -0.002 0.000 0.298 153 H C 2.029 177.414 175.328 0.095 0.000 1.103 153 H CA 2.373 58.504 56.048 0.137 0.000 1.293 153 H CB -0.060 29.760 29.762 0.097 0.000 1.372 153 H HN 0.344 nan 8.280 nan 0.000 0.501 154 N N -0.201 118.546 118.700 0.079 0.000 2.289 154 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 154 N C 1.326 176.758 175.510 -0.131 0.000 1.016 154 N CA 1.115 54.162 53.050 -0.005 0.000 0.872 154 N CB -0.061 38.420 38.487 -0.009 0.000 0.973 154 N HN 0.570 nan 8.380 nan 0.000 0.433 155 M N -1.973 117.472 119.600 -0.258 0.000 2.493 155 M HA 0.374 4.853 4.480 -0.002 0.000 0.244 155 M C 0.768 176.926 176.300 -0.237 0.000 1.182 155 M CA 0.250 55.390 55.300 -0.266 0.000 0.981 155 M CB 0.569 32.933 32.600 -0.395 0.000 1.551 155 M HN 0.069 nan 8.290 nan 0.000 0.476 156 G N 0.554 109.188 108.800 -0.277 0.000 2.194 156 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.236 156 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.236 156 G C -0.385 174.112 174.900 -0.672 0.000 0.987 156 G CA 0.193 45.028 45.100 -0.441 0.000 0.635 156 G HN 0.617 nan 8.290 nan 0.000 0.520 157 D N 0.675 120.813 120.400 -0.436 0.000 2.380 157 D HA 0.431 5.070 4.640 -0.002 0.000 0.230 157 D C 0.591 176.775 176.300 -0.193 0.000 1.154 157 D CA -0.420 53.405 54.000 -0.293 0.000 0.859 157 D CB 0.161 40.891 40.800 -0.117 0.000 1.045 157 D HN 0.352 nan 8.370 nan 0.000 0.495 158 H N 2.629 121.646 119.070 -0.088 0.000 2.505 158 H HA 0.182 4.737 4.556 -0.002 0.000 0.286 158 H C 1.198 176.546 175.328 0.034 0.000 1.072 158 H CA -0.079 55.957 56.048 -0.020 0.000 1.141 158 H CB 0.625 30.350 29.762 -0.063 0.000 1.550 158 H HN 0.221 nan 8.280 nan 0.000 0.547 159 V N 0.025 119.995 119.914 0.094 0.000 2.743 159 V HA -0.002 4.117 4.120 -0.002 0.000 0.237 159 V C 0.869 176.995 176.094 0.053 0.000 1.113 159 V CA 0.740 63.078 62.300 0.063 0.000 1.141 159 V CB 0.172 32.015 31.823 0.032 0.000 0.873 159 V HN 0.221 nan 8.190 nan 0.000 0.486 160 T N 4.417 119.002 114.554 0.051 0.000 2.902 160 T HA 0.343 4.692 4.350 -0.002 0.000 0.301 160 T C -0.069 174.661 174.700 0.050 0.000 1.012 160 T CA 0.190 62.319 62.100 0.049 0.000 1.151 160 T CB -0.065 68.844 68.868 0.067 0.000 0.946 160 T HN 0.607 nan 8.240 nan 0.000 0.542 161 R N 1.937 122.447 120.500 0.017 0.000 2.564 161 R HA 0.698 5.037 4.340 -0.002 0.000 0.284 161 R C -1.890 174.374 176.300 -0.060 0.000 1.031 161 R CA -1.124 54.972 56.100 -0.006 0.000 0.904 161 R CB 1.020 31.314 30.300 -0.010 0.000 1.199 161 R HN 0.418 nan 8.270 nan 0.000 0.443 162 L N 2.292 123.457 121.223 -0.096 0.000 2.313 162 L HA 0.445 4.784 4.340 -0.002 0.000 0.283 162 L C -0.803 175.954 176.870 -0.189 0.000 1.013 162 L CA 0.137 54.852 54.840 -0.208 0.000 0.816 162 L CB 1.941 43.811 42.059 -0.314 0.000 1.236 162 L HN 0.822 nan 8.230 nan 0.000 0.419 163 D N 2.261 122.550 120.400 -0.184 0.000 2.482 163 D HA 0.238 4.877 4.640 -0.002 0.000 0.251 163 D C 0.003 176.231 176.300 -0.120 0.000 1.073 163 D CA 0.314 54.240 54.000 -0.124 0.000 0.892 163 D CB 0.508 41.265 40.800 -0.071 0.000 1.202 163 D HN 0.388 nan 8.370 nan 0.000 0.496 164 R N -0.730 119.677 120.500 -0.156 0.000 2.912 164 R HA 0.544 4.883 4.340 -0.002 0.000 0.262 164 R C -1.029 175.173 176.300 -0.163 0.000 1.057 164 R CA -0.917 55.153 56.100 -0.050 0.000 0.981 164 R CB 1.269 31.587 30.300 0.029 0.000 1.201 164 R HN -0.065 nan 8.270 nan 0.000 0.484 165 W N 0.348 121.604 121.300 -0.073 0.000 2.181 165 W HA 0.303 4.963 4.660 -0.001 0.000 0.415 165 W C 0.397 176.906 176.519 -0.017 0.000 1.689 165 W CA -0.398 56.920 57.345 -0.044 0.000 1.859 165 W CB 0.310 29.765 29.460 -0.007 0.000 1.425 165 W HN 0.148 nan 8.180 nan 0.000 0.713 166 E N 1.966 122.352 120.200 0.309 0.000 2.343 166 E HA 0.102 4.451 4.350 -0.002 0.000 0.269 166 E C -1.539 175.177 176.600 0.192 0.000 1.047 166 E CA -1.403 55.131 56.400 0.223 0.000 0.874 166 E CB 0.982 30.823 29.700 0.234 0.000 1.033 166 E HN 0.115 nan 8.360 nan 0.000 0.409 167 P HA 0.107 nan 4.420 nan 0.000 0.261 167 P C 0.364 177.731 177.300 0.113 0.000 1.268 167 P CA 0.286 63.471 63.100 0.142 0.000 0.833 167 P CB 0.631 32.414 31.700 0.138 0.000 1.231 168 E N 1.080 121.340 120.200 0.100 0.000 2.160 168 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 168 E C 1.822 178.451 176.600 0.047 0.000 0.991 168 E CA 1.203 57.646 56.400 0.071 0.000 0.810 168 E CB -1.139 28.604 29.700 0.072 0.000 0.742 168 E HN 0.292 nan 8.360 nan 0.000 0.466 169 L N -0.471 120.771 121.223 0.031 0.000 2.551 169 L HA -0.062 4.277 4.340 -0.002 0.000 0.230 169 L C 0.995 177.873 176.870 0.013 0.000 1.163 169 L CA 1.481 56.308 54.840 -0.022 0.000 0.826 169 L CB -0.343 41.639 42.059 -0.128 0.000 0.943 169 L HN -0.009 nan 8.230 nan 0.000 0.452 170 N N 0.292 119.024 118.700 0.053 0.000 2.270 170 N HA 0.001 4.740 4.740 -0.002 0.000 0.198 170 N C 1.129 176.673 175.510 0.057 0.000 1.117 170 N CA 0.336 53.426 53.050 0.067 0.000 0.845 170 N CB 0.182 38.724 38.487 0.091 0.000 0.980 170 N HN 0.646 nan 8.380 nan 0.000 0.486 171 E N 1.331 121.556 120.200 0.043 0.000 2.110 171 E HA -0.037 4.311 4.350 -0.002 0.000 0.193 171 E C 0.625 177.244 176.600 0.032 0.000 0.988 171 E CA 0.664 57.087 56.400 0.038 0.000 0.804 171 E CB -0.046 29.672 29.700 0.028 0.000 0.745 171 E HN 0.278 nan 8.360 nan 0.000 0.458 172 A N 1.103 123.938 122.820 0.024 0.000 2.687 172 A HA -0.224 4.094 4.320 -0.002 0.000 0.299 172 A C 0.280 177.870 177.584 0.010 0.000 1.497 172 A CA 0.349 52.398 52.037 0.020 0.000 0.751 172 A CB -2.492 16.533 19.000 0.042 0.000 1.048 172 A HN 0.291 nan 8.150 nan 0.000 0.464 173 I N 0.457 121.028 120.570 0.002 0.000 2.683 173 I HA 0.098 4.267 4.170 -0.002 0.000 0.286 173 I C -1.601 174.507 176.117 -0.015 0.000 1.175 173 I CA -1.462 59.837 61.300 -0.002 0.000 1.429 173 I CB 0.424 38.422 38.000 -0.003 0.000 1.371 173 I HN 0.180 nan 8.210 nan 0.000 0.569 174 P HA -0.013 nan 4.420 nan 0.000 0.262 174 P C -0.064 177.215 177.300 -0.035 0.000 1.182 174 P CA 0.456 63.541 63.100 -0.026 0.000 0.761 174 P CB 0.248 31.938 31.700 -0.016 0.000 0.795 175 N N -0.706 117.962 118.700 -0.054 0.000 2.936 175 N HA -0.190 4.549 4.740 -0.002 0.000 0.236 175 N C -0.030 175.449 175.510 -0.052 0.000 0.930 175 N CA 1.155 54.172 53.050 -0.056 0.000 0.966 175 N CB -1.629 36.833 38.487 -0.041 0.000 1.090 175 N HN 0.507 nan 8.380 nan 0.000 0.592 176 D N 1.596 121.969 120.400 -0.046 0.000 2.317 176 D HA 0.175 4.814 4.640 -0.002 0.000 0.252 176 D C 0.817 177.087 176.300 -0.051 0.000 1.174 176 D CA 0.161 54.137 54.000 -0.040 0.000 0.866 176 D CB 0.591 41.374 40.800 -0.028 0.000 1.127 176 D HN 0.173 nan 8.370 nan 0.000 0.467 177 E N 2.439 122.610 120.200 -0.048 0.000 2.489 177 E HA 0.044 4.392 4.350 -0.002 0.000 0.193 177 E C 0.291 176.861 176.600 -0.049 0.000 1.057 177 E CA -0.077 56.291 56.400 -0.053 0.000 0.866 177 E CB 0.470 30.142 29.700 -0.047 0.000 0.916 177 E HN 0.274 nan 8.360 nan 0.000 0.500 178 R N 1.894 122.368 120.500 -0.044 0.000 2.590 178 R HA -0.025 4.314 4.340 -0.002 0.000 0.274 178 R C -0.152 176.110 176.300 -0.063 0.000 1.061 178 R CA 0.243 56.314 56.100 -0.049 0.000 1.081 178 R CB 0.255 30.531 30.300 -0.040 0.000 0.984 178 R HN 0.084 nan 8.270 nan 0.000 0.448 179 D N 0.299 120.649 120.400 -0.084 0.000 2.772 179 D HA -0.161 4.478 4.640 -0.002 0.000 0.233 179 D C -0.134 176.118 176.300 -0.080 0.000 1.143 179 D CA 1.701 55.635 54.000 -0.110 0.000 0.700 179 D CB -1.168 39.556 40.800 -0.127 0.000 1.076 179 D HN 0.730 nan 8.370 nan 0.000 0.430 180 T N -3.937 110.576 114.554 -0.068 0.000 2.940 180 T HA 0.752 5.101 4.350 -0.002 0.000 0.288 180 T C 0.109 174.776 174.700 -0.055 0.000 1.045 180 T CA -0.444 61.611 62.100 -0.074 0.000 1.018 180 T CB 3.461 72.282 68.868 -0.077 0.000 1.151 180 T HN 0.057 nan 8.240 nan 0.000 0.529 181 T N -0.324 114.184 114.554 -0.076 0.000 2.731 181 T HA 0.646 4.995 4.350 -0.002 0.000 0.300 181 T C -1.630 173.073 174.700 0.004 0.000 1.283 181 T CA -0.882 61.204 62.100 -0.023 0.000 1.005 181 T CB 1.504 70.376 68.868 0.007 0.000 1.420 181 T HN 0.743 nan 8.240 nan 0.000 0.503 182 M N 1.858 121.499 119.600 0.068 0.000 2.456 182 M HA 0.380 4.859 4.480 -0.002 0.000 0.324 182 M C -1.896 174.511 176.300 0.178 0.000 1.124 182 M CA -2.184 53.200 55.300 0.139 0.000 0.959 182 M CB 2.463 35.117 32.600 0.090 0.000 1.692 182 M HN 0.365 nan 8.290 nan 0.000 0.444 183 P HA -0.205 nan 4.420 nan 0.000 0.216 183 P C 1.470 178.832 177.300 0.104 0.000 1.154 183 P CA 1.088 64.314 63.100 0.210 0.000 0.865 183 P CB 0.199 31.981 31.700 0.135 0.000 0.789 184 V N -0.512 119.441 119.914 0.064 0.000 2.358 184 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 184 V C 2.115 178.220 176.094 0.018 0.000 1.047 184 V CA 2.377 64.687 62.300 0.017 0.000 1.035 184 V CB -1.322 30.504 31.823 0.004 0.000 0.658 184 V HN 0.062 nan 8.190 nan 0.000 0.452 185 A N -0.478 122.362 122.820 0.034 0.000 1.898 185 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 185 A C 2.174 179.783 177.584 0.041 0.000 1.181 185 A CA 2.360 54.408 52.037 0.018 0.000 0.620 185 A CB -0.676 18.336 19.000 0.021 0.000 0.819 185 A HN 0.578 nan 8.150 nan 0.000 0.442 186 M N 0.446 120.100 119.600 0.091 0.000 2.117 186 M HA -0.005 4.473 4.480 -0.002 0.000 0.262 186 M C 2.098 178.447 176.300 0.081 0.000 1.065 186 M CA 1.707 57.081 55.300 0.123 0.000 1.114 186 M CB -0.780 31.961 32.600 0.236 0.000 1.361 186 M HN 0.357 nan 8.290 nan 0.000 0.408 187 A N -1.400 121.453 122.820 0.054 0.000 1.930 187 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 187 A C 2.215 179.804 177.584 0.007 0.000 1.175 187 A CA 2.215 54.263 52.037 0.019 0.000 0.627 187 A CB -1.296 17.695 19.000 -0.015 0.000 0.815 187 A HN 0.561 nan 8.150 nan 0.000 0.443 188 T N -0.517 114.035 114.554 -0.003 0.000 2.812 188 T HA -0.082 4.267 4.350 -0.002 0.000 0.264 188 T C 2.038 176.731 174.700 -0.013 0.000 1.042 188 T CA 1.813 63.901 62.100 -0.019 0.000 1.140 188 T CB -0.439 68.406 68.868 -0.039 0.000 0.870 188 T HN 0.529 nan 8.240 nan 0.000 0.445 189 T N 2.531 117.085 114.554 -0.001 0.000 2.746 189 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 189 T C 1.876 176.602 174.700 0.042 0.000 1.039 189 T CA 0.901 63.008 62.100 0.012 0.000 1.142 189 T CB -0.431 68.457 68.868 0.034 0.000 0.866 189 T HN 0.118 nan 8.240 nan 0.000 0.444 190 L N 1.373 122.628 121.223 0.053 0.000 2.056 190 L HA 0.066 4.405 4.340 -0.002 0.000 0.207 190 L C 2.481 179.381 176.870 0.049 0.000 1.078 190 L CA 1.727 56.606 54.840 0.064 0.000 0.749 190 L CB -0.565 41.533 42.059 0.066 0.000 0.901 190 L HN 0.070 nan 8.230 nan 0.000 0.433 191 R N -0.286 120.231 120.500 0.028 0.000 2.081 191 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 191 R C 2.245 178.553 176.300 0.012 0.000 1.131 191 R CA 1.818 57.927 56.100 0.016 0.000 0.960 191 R CB -0.157 30.141 30.300 -0.002 0.000 0.856 191 R HN 0.373 nan 8.270 nan 0.000 0.436 192 K N 0.203 120.607 120.400 0.007 0.000 2.147 192 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 192 K C 2.088 178.704 176.600 0.027 0.000 1.049 192 K CA 1.297 57.585 56.287 0.002 0.000 0.936 192 K CB -0.066 32.422 32.500 -0.019 0.000 0.722 192 K HN 0.243 nan 8.250 nan 0.000 0.446 193 L N 0.529 121.783 121.223 0.052 0.000 2.131 193 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 193 L C 2.014 178.922 176.870 0.063 0.000 1.087 193 L CA 0.849 55.739 54.840 0.082 0.000 0.767 193 L CB -0.146 41.984 42.059 0.118 0.000 0.917 193 L HN 0.149 nan 8.230 nan 0.000 0.441 194 L N -1.192 120.061 121.223 0.050 0.000 2.446 194 L HA 0.015 4.354 4.340 -0.002 0.000 0.219 194 L C 1.903 178.782 176.870 0.015 0.000 1.116 194 L CA 1.146 56.010 54.840 0.039 0.000 0.844 194 L CB -0.334 41.755 42.059 0.050 0.000 0.970 194 L HN 0.394 nan 8.230 nan 0.000 0.457 195 T N -5.171 109.389 114.554 0.010 0.000 3.046 195 T HA 0.217 4.566 4.350 -0.002 0.000 0.270 195 T C 0.979 175.675 174.700 -0.006 0.000 0.920 195 T CA 0.312 62.409 62.100 -0.005 0.000 0.874 195 T CB 0.174 69.035 68.868 -0.012 0.000 1.214 195 T HN 0.114 nan 8.240 nan 0.000 0.536 196 G N 1.757 110.558 108.800 0.001 0.000 2.486 196 G HA2 0.375 4.334 3.960 -0.002 0.000 0.272 196 G HA3 0.375 4.334 3.960 -0.002 0.000 0.272 196 G C 0.499 175.400 174.900 0.001 0.000 1.426 196 G CA 0.178 45.276 45.100 -0.002 0.000 1.058 196 G HN 0.552 nan 8.290 nan 0.000 0.531 197 E N -1.101 119.100 120.200 0.001 0.000 2.481 197 E HA 0.049 4.398 4.350 -0.002 0.000 0.198 197 E C 1.919 178.529 176.600 0.017 0.000 1.027 197 E CA -0.401 56.002 56.400 0.005 0.000 0.900 197 E CB 0.063 29.763 29.700 0.000 0.000 0.993 197 E HN 0.249 nan 8.360 nan 0.000 0.482 198 L N 1.047 122.283 121.223 0.023 0.000 2.081 198 L HA -0.018 4.321 4.340 -0.002 0.000 0.212 198 L C 0.468 177.379 176.870 0.069 0.000 1.080 198 L CA 1.701 56.568 54.840 0.046 0.000 0.754 198 L CB -0.128 41.962 42.059 0.051 0.000 0.893 198 L HN 0.228 nan 8.230 nan 0.000 0.433 199 L N -1.578 119.678 121.223 0.055 0.000 2.323 199 L HA 0.394 4.733 4.340 -0.002 0.000 0.265 199 L C 0.331 177.215 176.870 0.023 0.000 1.012 199 L CA -0.619 54.251 54.840 0.049 0.000 0.820 199 L CB 1.670 43.760 42.059 0.052 0.000 1.334 199 L HN 0.028 nan 8.230 nan 0.000 0.427 200 T N -1.976 112.586 114.554 0.013 0.000 2.788 200 T HA 0.171 4.519 4.350 -0.002 0.000 0.287 200 T C 1.257 175.949 174.700 -0.013 0.000 1.007 200 T CA -0.740 61.360 62.100 -0.001 0.000 1.005 200 T CB 0.812 69.678 68.868 -0.004 0.000 1.012 200 T HN 0.340 nan 8.240 nan 0.000 0.530 201 L N 0.925 122.136 121.223 -0.019 0.000 2.083 201 L HA -0.048 4.291 4.340 -0.002 0.000 0.209 201 L C 3.042 179.885 176.870 -0.044 0.000 1.083 201 L CA 2.235 57.057 54.840 -0.030 0.000 0.752 201 L CB -2.176 39.865 42.059 -0.030 0.000 0.899 201 L HN 0.997 nan 8.230 nan 0.000 0.433 202 A N -0.868 121.926 122.820 -0.044 0.000 1.877 202 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 202 A C 2.575 180.107 177.584 -0.088 0.000 1.186 202 A CA 2.025 54.025 52.037 -0.063 0.000 0.620 202 A CB -0.650 18.320 19.000 -0.050 0.000 0.822 202 A HN 0.404 nan 8.150 nan 0.000 0.443 203 S N -0.872 114.789 115.700 -0.064 0.000 2.382 203 S HA -0.124 4.344 4.470 -0.002 0.000 0.228 203 S C 2.089 176.643 174.600 -0.078 0.000 1.027 203 S CA 1.295 59.452 58.200 -0.071 0.000 0.991 203 S CB -0.276 62.913 63.200 -0.018 0.000 0.823 203 S HN 0.567 nan 8.310 nan 0.000 0.469 204 R N 0.855 121.325 120.500 -0.049 0.000 2.092 204 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 204 R C 2.626 178.887 176.300 -0.064 0.000 1.119 204 R CA 1.016 57.094 56.100 -0.035 0.000 0.970 204 R CB -0.248 30.040 30.300 -0.020 0.000 0.864 204 R HN 0.410 nan 8.270 nan 0.000 0.440 205 Q N 0.812 120.558 119.800 -0.090 0.000 2.050 205 Q HA -0.255 4.084 4.340 -0.002 0.000 0.202 205 Q C 1.988 177.873 176.000 -0.191 0.000 0.980 205 Q CA 1.779 57.517 55.803 -0.108 0.000 0.840 205 Q CB 0.068 28.743 28.738 -0.104 0.000 0.898 205 Q HN 0.159 nan 8.270 nan 0.000 0.424 206 Q N 0.496 120.114 119.800 -0.304 0.000 2.050 206 Q HA -0.146 4.192 4.340 -0.002 0.000 0.202 206 Q C 2.060 177.647 176.000 -0.688 0.000 0.980 206 Q CA 1.507 56.929 55.803 -0.635 0.000 0.840 206 Q CB -0.661 27.632 28.738 -0.742 0.000 0.898 206 Q HN 0.387 nan 8.270 nan 0.000 0.424 207 L N -0.087 120.952 121.223 -0.306 0.000 2.046 207 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 207 L C 2.260 179.179 176.870 0.082 0.000 1.077 207 L CA 1.711 56.567 54.840 0.025 0.000 0.747 207 L CB -0.728 41.389 42.059 0.097 0.000 0.896 207 L HN 0.474 nan 8.230 nan 0.000 0.432 208 I N -1.003 119.584 120.570 0.029 0.000 2.315 208 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 208 I C 1.821 177.998 176.117 0.101 0.000 1.117 208 I CA 1.314 62.675 61.300 0.102 0.000 1.404 208 I CB -0.191 37.880 38.000 0.118 0.000 1.071 208 I HN 0.300 nan 8.210 nan 0.000 0.419 209 D N 0.179 120.578 120.400 -0.003 0.000 2.144 209 D HA -0.205 4.434 4.640 -0.002 0.000 0.199 209 D C 1.892 178.227 176.300 0.058 0.000 0.984 209 D CA 1.062 55.053 54.000 -0.015 0.000 0.834 209 D CB -0.266 40.460 40.800 -0.124 0.000 0.955 209 D HN 0.434 nan 8.370 nan 0.000 0.465 210 W N 0.940 122.245 121.300 0.009 0.000 2.338 210 W HA -0.042 4.617 4.660 -0.001 0.000 0.304 210 W C 2.370 178.877 176.519 -0.020 0.000 1.212 210 W CA 0.582 57.921 57.345 -0.011 0.000 1.264 210 W CB -0.929 28.520 29.460 -0.019 0.000 1.142 210 W HN 0.086 nan 8.180 nan 0.000 0.512 211 M N -0.314 119.419 119.600 0.223 0.000 2.175 211 M HA -0.183 4.296 4.480 -0.002 0.000 0.264 211 M C 1.964 178.282 176.300 0.030 0.000 1.063 211 M CA 2.064 57.428 55.300 0.108 0.000 1.119 211 M CB -0.739 31.922 32.600 0.103 0.000 1.377 211 M HN -0.149 nan 8.290 nan 0.000 0.415 212 E N 1.485 121.693 120.200 0.013 0.000 2.118 212 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 212 E C 1.559 178.121 176.600 -0.064 0.000 0.992 212 E CA 1.969 58.303 56.400 -0.110 0.000 0.804 212 E CB -0.211 29.441 29.700 -0.080 0.000 0.741 212 E HN 0.410 nan 8.360 nan 0.000 0.458 213 A N 0.596 123.427 122.820 0.018 0.000 2.259 213 A HA 0.053 4.372 4.320 -0.002 0.000 0.208 213 A C 0.490 178.087 177.584 0.021 0.000 1.201 213 A CA 0.340 52.395 52.037 0.030 0.000 0.824 213 A CB -0.563 18.487 19.000 0.084 0.000 0.838 213 A HN 0.280 nan 8.150 nan 0.000 0.485 214 D N 0.887 121.291 120.400 0.006 0.000 2.658 214 D HA -0.046 4.593 4.640 -0.002 0.000 0.230 214 D C 0.845 177.133 176.300 -0.019 0.000 1.118 214 D CA 0.818 54.812 54.000 -0.011 0.000 0.848 214 D CB 0.580 41.365 40.800 -0.024 0.000 1.160 214 D HN 0.358 nan 8.370 nan 0.000 0.497 215 K N 2.539 122.928 120.400 -0.018 0.000 2.373 215 K HA 0.061 4.380 4.320 -0.002 0.000 0.200 215 K C 1.151 177.738 176.600 -0.022 0.000 1.054 215 K CA 0.137 56.414 56.287 -0.016 0.000 1.065 215 K CB 0.840 33.336 32.500 -0.006 0.000 0.886 215 K HN 0.384 nan 8.250 nan 0.000 0.546 216 V N -2.844 117.052 119.914 -0.030 0.000 3.483 216 V HA 0.422 4.541 4.120 -0.002 0.000 0.301 216 V C 1.002 177.073 176.094 -0.038 0.000 1.389 216 V CA 0.157 62.437 62.300 -0.034 0.000 1.101 216 V CB 0.483 32.279 31.823 -0.045 0.000 0.971 216 V HN 0.062 nan 8.190 nan 0.000 0.434 217 A N 0.336 123.133 122.820 -0.037 0.000 2.535 217 A HA 0.621 4.940 4.320 -0.002 0.000 0.273 217 A C 1.903 179.465 177.584 -0.037 0.000 1.267 217 A CA 0.513 52.527 52.037 -0.039 0.000 0.940 217 A CB -0.345 18.631 19.000 -0.040 0.000 1.101 217 A HN 0.663 nan 8.150 nan 0.000 0.521 218 G N 1.684 110.464 108.800 -0.034 0.000 2.503 218 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.221 218 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.221 218 G C -0.375 174.504 174.900 -0.034 0.000 1.131 218 G CA 1.488 46.568 45.100 -0.033 0.000 0.756 218 G HN 0.518 nan 8.290 nan 0.000 0.572 219 P HA 0.152 nan 4.420 nan 0.000 0.233 219 P C 1.160 178.440 177.300 -0.034 0.000 1.167 219 P CA 0.393 63.475 63.100 -0.030 0.000 0.770 219 P CB 0.178 31.863 31.700 -0.024 0.000 0.837 220 L N -1.877 119.324 121.223 -0.037 0.000 2.600 220 L HA 0.175 4.513 4.340 -0.002 0.000 0.179 220 L C 2.130 178.973 176.870 -0.044 0.000 1.609 220 L CA -0.452 54.364 54.840 -0.040 0.000 3.107 220 L CB -1.122 40.913 42.059 -0.040 0.000 2.940 220 L HN -0.271 nan 8.230 nan 0.000 0.916 221 L N -0.176 121.023 121.223 -0.040 0.000 2.127 221 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 221 L C 2.749 179.588 176.870 -0.052 0.000 1.089 221 L CA 1.281 56.099 54.840 -0.037 0.000 0.757 221 L CB -0.518 41.537 42.059 -0.008 0.000 0.899 221 L HN 0.384 nan 8.230 nan 0.000 0.434 222 R N -0.114 120.356 120.500 -0.050 0.000 2.152 222 R HA -0.119 4.219 4.340 -0.002 0.000 0.232 222 R C 2.510 178.769 176.300 -0.069 0.000 1.117 222 R CA 1.414 57.479 56.100 -0.059 0.000 0.981 222 R CB -0.327 29.941 30.300 -0.053 0.000 0.870 222 R HN 0.455 nan 8.270 nan 0.000 0.451 223 S N -0.241 115.421 115.700 -0.064 0.000 2.515 223 S HA 0.015 4.483 4.470 -0.002 0.000 0.231 223 S C 1.611 176.161 174.600 -0.084 0.000 0.987 223 S CA 0.804 58.966 58.200 -0.064 0.000 0.936 223 S CB 0.388 63.557 63.200 -0.052 0.000 0.766 223 S HN 0.308 nan 8.310 nan 0.000 0.528 224 A N 0.041 122.798 122.820 -0.105 0.000 2.508 224 A HA 0.583 4.902 4.320 -0.002 0.000 0.257 224 A C 0.238 177.687 177.584 -0.224 0.000 1.226 224 A CA -0.490 51.463 52.037 -0.141 0.000 0.947 224 A CB -0.031 18.895 19.000 -0.123 0.000 1.079 224 A HN 0.465 nan 8.150 nan 0.000 0.531 225 L N 2.057 123.153 121.223 -0.211 0.000 2.315 225 L HA 0.442 4.781 4.340 -0.002 0.000 0.283 225 L C -2.454 174.228 176.870 -0.313 0.000 1.089 225 L CA -1.627 53.032 54.840 -0.302 0.000 0.833 225 L CB 0.508 42.480 42.059 -0.145 0.000 1.170 225 L HN 0.013 nan 8.230 nan 0.000 0.442 226 P HA 0.222 nan 4.420 nan 0.000 0.272 226 P C -0.933 176.316 177.300 -0.084 0.000 1.230 226 P CA -0.415 62.475 63.100 -0.350 0.000 0.788 226 P CB 0.555 31.947 31.700 -0.514 0.000 0.949 227 A N 1.589 124.409 122.820 0.001 0.000 2.520 227 A HA 0.401 4.720 4.320 -0.002 0.000 0.235 227 A C 1.549 179.238 177.584 0.175 0.000 1.065 227 A CA 0.761 52.839 52.037 0.068 0.000 0.764 227 A CB -1.344 17.677 19.000 0.035 0.000 1.002 227 A HN 0.904 nan 8.150 nan 0.000 0.502 228 G N 0.025 108.909 108.800 0.140 0.000 2.205 228 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.261 228 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.261 228 G C -0.021 174.964 174.900 0.143 0.000 0.980 228 G CA 0.473 45.647 45.100 0.122 0.000 0.632 228 G HN 0.790 nan 8.290 nan 0.000 0.533 229 W N 0.486 121.757 121.300 -0.048 0.000 2.261 229 W HA 0.687 5.346 4.660 -0.002 0.000 0.323 229 W C 0.589 177.116 176.519 0.014 0.000 1.243 229 W CA -0.959 56.356 57.345 -0.051 0.000 1.210 229 W CB 0.313 29.703 29.460 -0.117 0.000 1.149 229 W HN 0.144 nan 8.180 nan 0.000 0.562 230 F N 5.131 125.108 119.950 0.046 0.000 2.375 230 F HA 0.660 5.186 4.527 -0.002 0.000 0.333 230 F C -0.443 175.412 175.800 0.092 0.000 1.104 230 F CA -0.835 57.186 58.000 0.036 0.000 1.149 230 F CB 0.467 39.448 39.000 -0.030 0.000 1.190 230 F HN 0.194 nan 8.300 nan 0.000 0.533 231 I N 4.145 124.299 120.570 -0.692 0.000 2.743 231 I HA 0.599 4.768 4.170 -0.002 0.000 0.292 231 I C -1.952 173.773 176.117 -0.653 0.000 1.343 231 I CA -0.529 60.550 61.300 -0.369 0.000 1.038 231 I CB 1.750 39.690 38.000 -0.100 0.000 1.311 231 I HN 0.789 nan 8.210 nan 0.000 0.426 232 A N 5.487 128.155 122.820 -0.253 0.000 2.357 232 A HA 0.783 5.102 4.320 -0.002 0.000 0.295 232 A C -1.523 176.066 177.584 0.008 0.000 1.121 232 A CA -0.373 51.599 52.037 -0.109 0.000 0.742 232 A CB 0.850 19.935 19.000 0.141 0.000 1.181 232 A HN 0.727 nan 8.150 nan 0.000 0.454 233 D N 0.949 121.342 120.400 -0.013 0.000 2.652 233 D HA 0.777 5.415 4.640 -0.002 0.000 0.285 233 D C -0.864 175.435 176.300 -0.002 0.000 1.173 233 D CA -0.671 53.331 54.000 0.003 0.000 0.981 233 D CB 1.127 41.920 40.800 -0.012 0.000 1.440 233 D HN 0.295 nan 8.370 nan 0.000 0.485 234 K N -0.353 120.040 120.400 -0.011 0.000 2.565 234 K HA 0.551 4.870 4.320 -0.002 0.000 0.251 234 K C -1.277 175.304 176.600 -0.031 0.000 0.956 234 K CA -0.359 55.914 56.287 -0.024 0.000 0.809 234 K CB 1.676 34.163 32.500 -0.022 0.000 1.267 234 K HN 0.631 nan 8.250 nan 0.000 0.438 235 S N 1.224 116.902 115.700 -0.038 0.000 2.745 235 S HA 0.936 5.405 4.470 -0.002 0.000 0.292 235 S C 0.053 174.646 174.600 -0.012 0.000 1.133 235 S CA -0.492 57.687 58.200 -0.034 0.000 0.998 235 S CB 1.689 64.865 63.200 -0.040 0.000 1.087 235 S HN 0.777 nan 8.310 nan 0.000 0.551 236 G N -1.018 107.790 108.800 0.013 0.000 2.733 236 G HA2 0.736 4.695 3.960 -0.002 0.000 0.297 236 G HA3 0.736 4.695 3.960 -0.002 0.000 0.297 236 G C -1.434 173.494 174.900 0.046 0.000 1.422 236 G CA -0.489 44.642 45.100 0.052 0.000 0.942 236 G HN 1.208 nan 8.290 nan 0.000 0.510 237 A N -0.098 122.740 122.820 0.029 0.000 2.486 237 A HA 1.014 5.333 4.320 -0.002 0.000 0.300 237 A C 0.083 177.691 177.584 0.041 0.000 1.048 237 A CA 0.048 52.100 52.037 0.025 0.000 0.696 237 A CB 1.920 20.904 19.000 -0.027 0.000 1.278 237 A HN 2.035 nan 8.150 nan 0.000 0.405 238 G N 0.002 108.839 108.800 0.063 0.000 2.827 238 G HA2 0.608 4.567 3.960 -0.002 0.000 0.296 238 G HA3 0.608 4.567 3.960 -0.002 0.000 0.296 238 G C -0.854 174.087 174.900 0.069 0.000 1.362 238 G CA -0.619 44.523 45.100 0.071 0.000 0.809 238 G HN 0.748 nan 8.290 nan 0.000 0.522 239 E N -0.607 119.634 120.200 0.068 0.000 2.376 239 E HA 0.452 4.801 4.350 -0.002 0.000 0.254 239 E C -0.070 176.564 176.600 0.058 0.000 1.213 239 E CA -0.334 56.103 56.400 0.061 0.000 0.945 239 E CB 0.454 30.188 29.700 0.056 0.000 1.057 239 E HN 0.338 nan 8.360 nan 0.000 0.479 240 R N -0.433 120.097 120.500 0.051 0.000 3.531 240 R HA -0.174 4.165 4.340 -0.002 0.000 0.280 240 R C 0.575 176.910 176.300 0.060 0.000 1.130 240 R CA 0.783 56.913 56.100 0.049 0.000 0.757 240 R CB -2.425 27.902 30.300 0.045 0.000 1.218 240 R HN 0.974 nan 8.270 nan 0.000 0.454 241 G N -0.864 107.972 108.800 0.059 0.000 2.258 241 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.274 241 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.274 241 G C 0.053 175.003 174.900 0.083 0.000 1.021 241 G CA 0.514 45.652 45.100 0.064 0.000 0.798 241 G HN 0.455 nan 8.290 nan 0.000 0.507 242 S N -0.543 115.211 115.700 0.090 0.000 2.505 242 S HA 0.654 5.123 4.470 -0.002 0.000 0.276 242 S C 0.431 175.099 174.600 0.113 0.000 1.274 242 S CA -0.038 58.234 58.200 0.121 0.000 1.053 242 S CB 1.608 64.879 63.200 0.118 0.000 0.919 242 S HN 0.719 nan 8.310 nan 0.000 0.490 243 R N 1.155 121.735 120.500 0.134 0.000 2.604 243 R HA 0.695 5.034 4.340 -0.002 0.000 0.270 243 R C -0.431 175.940 176.300 0.118 0.000 1.052 243 R CA -0.150 56.009 56.100 0.098 0.000 0.902 243 R CB 1.566 31.900 30.300 0.056 0.000 1.233 243 R HN 0.805 nan 8.270 nan 0.000 0.455 244 G N 1.963 110.806 108.800 0.072 0.000 2.600 244 G HA2 0.684 4.643 3.960 -0.002 0.000 0.293 244 G HA3 0.684 4.643 3.960 -0.002 0.000 0.293 244 G C -1.765 173.049 174.900 -0.143 0.000 1.408 244 G CA -0.410 44.659 45.100 -0.051 0.000 0.782 244 G HN 0.646 nan 8.290 nan 0.000 0.482 245 I N -0.272 120.106 120.570 -0.320 0.000 2.746 245 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 245 I C -1.590 174.384 176.117 -0.239 0.000 1.600 245 I CA -1.186 59.996 61.300 -0.196 0.000 1.019 245 I CB 2.083 40.019 38.000 -0.108 0.000 1.426 245 I HN 0.751 nan 8.210 nan 0.000 0.460 246 I N 4.191 124.687 120.570 -0.122 0.000 2.509 246 I HA 0.994 5.163 4.170 -0.002 0.000 0.293 246 I C -0.821 175.294 176.117 -0.004 0.000 1.020 246 I CA -0.345 60.913 61.300 -0.069 0.000 1.088 246 I CB 1.838 39.827 38.000 -0.019 0.000 1.267 246 I HN 0.617 nan 8.210 nan 0.000 0.430 247 A N 4.178 127.018 122.820 0.033 0.000 2.606 247 A HA 0.944 5.263 4.320 -0.002 0.000 0.293 247 A C -1.332 176.328 177.584 0.127 0.000 1.082 247 A CA -0.540 51.543 52.037 0.077 0.000 0.685 247 A CB 1.782 20.829 19.000 0.078 0.000 1.284 247 A HN 1.304 nan 8.150 nan 0.000 0.408 248 A N 1.138 124.065 122.820 0.178 0.000 2.332 248 A HA 0.739 5.058 4.320 -0.002 0.000 0.300 248 A C -0.536 177.258 177.584 0.350 0.000 1.153 248 A CA -0.307 51.872 52.037 0.237 0.000 0.764 248 A CB 0.178 19.316 19.000 0.229 0.000 1.174 248 A HN 2.042 nan 8.150 nan 0.000 0.467 249 L N 0.304 121.752 121.223 0.376 0.000 2.403 249 L HA 1.105 5.444 4.340 -0.002 0.000 0.253 249 L C -0.134 176.964 176.870 0.380 0.000 1.045 249 L CA -0.739 54.361 54.840 0.433 0.000 0.845 249 L CB 2.087 44.380 42.059 0.391 0.000 1.447 249 L HN 1.185 nan 8.230 nan 0.000 0.411 250 G N -0.169 108.717 108.800 0.143 0.000 2.368 250 G HA2 0.496 4.454 3.960 -0.002 0.000 0.293 250 G HA3 0.496 4.454 3.960 -0.002 0.000 0.293 250 G C -3.438 170.774 174.900 -1.147 0.000 1.467 250 G CA -0.640 44.212 45.100 -0.414 0.000 0.804 250 G HN 0.545 nan 8.290 nan 0.000 0.535 251 P HA 0.320 nan 4.420 nan 0.000 0.276 251 P C -0.724 176.070 177.300 -0.844 0.000 1.261 251 P CA 0.216 62.102 63.100 -2.023 0.000 0.800 251 P CB 0.729 31.440 31.700 -1.648 0.000 1.066 252 D N -0.745 119.300 120.400 -0.592 0.000 2.772 252 D HA -0.157 4.482 4.640 -0.002 0.000 0.233 252 D C 1.030 177.215 176.300 -0.191 0.000 1.143 252 D CA 1.687 55.520 54.000 -0.279 0.000 0.700 252 D CB -2.101 38.562 40.800 -0.228 0.000 1.076 252 D HN 0.853 nan 8.370 nan 0.000 0.430 253 G N 0.234 108.950 108.800 -0.140 0.000 2.296 253 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.282 253 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.282 253 G C 0.249 175.109 174.900 -0.067 0.000 1.014 253 G CA 1.150 46.257 45.100 0.012 0.000 0.812 253 G HN 0.623 nan 8.290 nan 0.000 0.508 254 K N 0.563 120.847 120.400 -0.192 0.000 2.507 254 K HA 0.474 4.793 4.320 -0.002 0.000 0.252 254 K C -2.692 173.730 176.600 -0.297 0.000 0.943 254 K CA -2.331 53.767 56.287 -0.316 0.000 0.808 254 K CB 2.716 35.080 32.500 -0.226 0.000 1.142 254 K HN -0.009 nan 8.250 nan 0.000 0.426 255 P HA 0.043 nan 4.420 nan 0.000 0.276 255 P C -0.242 177.036 177.300 -0.036 0.000 1.230 255 P CA -0.063 62.963 63.100 -0.122 0.000 0.776 255 P CB 1.362 32.963 31.700 -0.164 0.000 0.888 256 S N 2.244 118.019 115.700 0.124 0.000 2.679 256 S HA 0.269 4.738 4.470 -0.002 0.000 0.258 256 S C 0.552 175.239 174.600 0.144 0.000 1.068 256 S CA -0.428 57.854 58.200 0.136 0.000 1.115 256 S CB 0.379 63.699 63.200 0.200 0.000 1.078 256 S HN 0.402 nan 8.310 nan 0.000 0.603 257 R N 0.103 120.744 120.500 0.235 0.000 2.698 257 R HA 0.612 4.951 4.340 -0.002 0.000 0.275 257 R C -1.631 174.760 176.300 0.152 0.000 1.001 257 R CA -0.580 55.589 56.100 0.114 0.000 0.896 257 R CB 1.834 32.111 30.300 -0.038 0.000 1.218 257 R HN 0.187 nan 8.270 nan 0.000 0.462 258 I N 2.194 122.801 120.570 0.061 0.000 2.359 258 I HA 0.363 4.532 4.170 -0.002 0.000 0.294 258 I C -0.546 175.596 176.117 0.042 0.000 0.987 258 I CA -0.890 60.449 61.300 0.066 0.000 1.225 258 I CB 1.873 39.890 38.000 0.028 0.000 1.366 258 I HN 0.180 nan 8.210 nan 0.000 0.466 259 V N 7.220 127.181 119.914 0.079 0.000 2.540 259 V HA 0.457 4.576 4.120 -0.002 0.000 0.302 259 V C -0.401 175.711 176.094 0.029 0.000 1.035 259 V CA -0.626 61.722 62.300 0.080 0.000 0.873 259 V CB 2.258 34.192 31.823 0.186 0.000 0.992 259 V HN 0.374 nan 8.190 nan 0.000 0.428 260 V N 6.403 126.309 119.914 -0.013 0.000 2.525 260 V HA 0.574 4.693 4.120 -0.002 0.000 0.299 260 V C -0.565 175.472 176.094 -0.096 0.000 1.034 260 V CA -0.328 61.912 62.300 -0.101 0.000 0.863 260 V CB 1.825 33.603 31.823 -0.074 0.000 0.999 260 V HN 0.710 nan 8.190 nan 0.000 0.423 261 I N 5.214 125.634 120.570 -0.250 0.000 2.466 261 I HA 0.569 4.738 4.170 -0.002 0.000 0.289 261 I C -1.298 174.537 176.117 -0.470 0.000 1.026 261 I CA -0.539 60.641 61.300 -0.200 0.000 1.078 261 I CB 2.032 39.987 38.000 -0.075 0.000 1.249 261 I HN 0.493 nan 8.210 nan 0.000 0.429 262 Y N 2.949 123.092 120.300 -0.262 0.000 2.512 262 Y HA 0.623 5.172 4.550 -0.002 0.000 0.348 262 Y C 0.130 175.801 175.900 -0.382 0.000 0.990 262 Y CA -0.726 57.154 58.100 -0.366 0.000 1.033 262 Y CB 2.647 40.735 38.460 -0.621 0.000 1.259 262 Y HN 0.411 nan 8.280 nan 0.000 0.461 263 T N 1.067 115.695 114.554 0.123 0.000 2.923 263 T HA 0.610 4.959 4.350 -0.002 0.000 0.311 263 T C -1.470 173.412 174.700 0.304 0.000 1.183 263 T CA -0.348 61.884 62.100 0.220 0.000 1.020 263 T CB 1.700 70.648 68.868 0.133 0.000 1.165 263 T HN 0.692 nan 8.240 nan 0.000 0.482 264 T N 1.221 115.973 114.554 0.330 0.000 2.932 264 T HA 0.602 4.951 4.350 -0.002 0.000 0.318 264 T C 0.744 175.532 174.700 0.145 0.000 1.265 264 T CA 0.988 63.219 62.100 0.218 0.000 1.036 264 T CB 0.836 69.835 68.868 0.217 0.000 1.209 264 T HN 1.702 nan 8.240 nan 0.000 0.484 265 G N 2.019 110.876 108.800 0.096 0.000 2.254 265 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.225 265 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.225 265 G C 0.542 175.480 174.900 0.063 0.000 1.003 265 G CA 0.561 45.701 45.100 0.067 0.000 0.622 265 G HN 1.330 nan 8.290 nan 0.000 0.507 266 S N 0.224 115.968 115.700 0.073 0.000 2.566 266 S HA 0.371 4.840 4.470 -0.002 0.000 0.280 266 S C 1.350 175.978 174.600 0.047 0.000 1.343 266 S CA 1.145 59.380 58.200 0.059 0.000 1.036 266 S CB 0.854 64.091 63.200 0.062 0.000 0.866 266 S HN 0.477 nan 8.310 nan 0.000 0.526 267 Q N 1.691 121.513 119.800 0.038 0.000 2.319 267 Q HA 0.294 4.632 4.340 -0.002 0.000 0.209 267 Q C 0.681 176.698 176.000 0.028 0.000 0.884 267 Q CA -0.045 55.777 55.803 0.032 0.000 0.938 267 Q CB 0.370 29.124 28.738 0.027 0.000 1.098 267 Q HN 0.772 nan 8.270 nan 0.000 0.517 268 A N 1.835 124.672 122.820 0.028 0.000 2.448 268 A HA 0.223 4.542 4.320 -0.002 0.000 0.239 268 A C 0.752 178.350 177.584 0.023 0.000 1.080 268 A CA -0.113 51.938 52.037 0.023 0.000 0.779 268 A CB 0.075 19.088 19.000 0.021 0.000 1.026 268 A HN 0.311 nan 8.150 nan 0.000 0.499 269 T N -0.131 114.434 114.554 0.019 0.000 2.795 269 T HA 0.157 4.506 4.350 -0.002 0.000 0.314 269 T C 1.142 175.853 174.700 0.019 0.000 1.069 269 T CA 0.575 62.687 62.100 0.019 0.000 1.071 269 T CB 0.182 69.058 68.868 0.015 0.000 0.988 269 T HN 0.639 nan 8.240 nan 0.000 0.543 270 M N 0.412 120.024 119.600 0.020 0.000 2.159 270 M HA -0.122 4.356 4.480 -0.002 0.000 0.263 270 M C 1.571 177.876 176.300 0.009 0.000 1.063 270 M CA 1.813 57.124 55.300 0.018 0.000 1.110 270 M CB -0.409 32.202 32.600 0.019 0.000 1.374 270 M HN 0.658 nan 8.290 nan 0.000 0.411 271 D N -0.011 120.394 120.400 0.007 0.000 2.144 271 D HA -0.207 4.432 4.640 -0.002 0.000 0.199 271 D C 1.803 178.102 176.300 -0.002 0.000 0.984 271 D CA 1.554 55.555 54.000 0.001 0.000 0.834 271 D CB -0.222 40.579 40.800 0.001 0.000 0.955 271 D HN 0.525 nan 8.370 nan 0.000 0.465 272 E N 1.341 121.543 120.200 0.002 0.000 2.072 272 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 272 E C 2.040 178.639 176.600 -0.001 0.000 0.982 272 E CA 0.874 57.273 56.400 -0.000 0.000 0.803 272 E CB 0.027 29.730 29.700 0.004 0.000 0.755 272 E HN 0.097 nan 8.360 nan 0.000 0.453 273 R N 0.081 120.585 120.500 0.006 0.000 2.096 273 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 273 R C 1.949 178.247 176.300 -0.003 0.000 1.127 273 R CA 1.387 57.493 56.100 0.009 0.000 0.968 273 R CB -0.303 30.010 30.300 0.022 0.000 0.861 273 R HN 0.238 nan 8.270 nan 0.000 0.440 274 N N 0.580 119.276 118.700 -0.007 0.000 2.171 274 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 274 N C 1.682 177.177 175.510 -0.025 0.000 1.021 274 N CA 0.918 53.959 53.050 -0.016 0.000 0.854 274 N CB -0.304 38.174 38.487 -0.015 0.000 0.994 274 N HN 0.186 nan 8.380 nan 0.000 0.426 275 R N 0.940 121.427 120.500 -0.022 0.000 2.096 275 R HA -0.126 4.213 4.340 -0.002 0.000 0.240 275 R C 1.841 178.119 176.300 -0.036 0.000 1.139 275 R CA 1.372 57.455 56.100 -0.027 0.000 0.952 275 R CB 0.078 30.365 30.300 -0.022 0.000 0.854 275 R HN 0.179 nan 8.270 nan 0.000 0.436 276 Q N 0.389 120.169 119.800 -0.033 0.000 2.050 276 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 276 Q C 2.258 178.221 176.000 -0.061 0.000 0.980 276 Q CA 1.571 57.347 55.803 -0.045 0.000 0.840 276 Q CB -0.259 28.459 28.738 -0.034 0.000 0.898 276 Q HN 0.477 nan 8.270 nan 0.000 0.424 277 I N 0.622 121.161 120.570 -0.052 0.000 2.226 277 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 277 I C 2.296 178.373 176.117 -0.067 0.000 1.100 277 I CA 1.048 62.310 61.300 -0.063 0.000 1.374 277 I CB -0.381 37.589 38.000 -0.050 0.000 1.057 277 I HN 0.077 nan 8.210 nan 0.000 0.413 278 A N 0.434 123.220 122.820 -0.055 0.000 1.933 278 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 278 A C 2.192 179.737 177.584 -0.064 0.000 1.175 278 A CA 1.644 53.647 52.037 -0.057 0.000 0.628 278 A CB -0.529 18.441 19.000 -0.050 0.000 0.814 278 A HN 0.465 nan 8.150 nan 0.000 0.444 279 E N -0.146 120.015 120.200 -0.065 0.000 2.072 279 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 279 E C 1.895 178.443 176.600 -0.087 0.000 0.985 279 E CA 0.985 57.344 56.400 -0.068 0.000 0.801 279 E CB -0.270 29.393 29.700 -0.063 0.000 0.750 279 E HN 0.559 nan 8.360 nan 0.000 0.452 280 I N 1.258 121.756 120.570 -0.120 0.000 2.118 280 I HA -0.223 3.946 4.170 -0.002 0.000 0.241 280 I C 2.591 178.629 176.117 -0.131 0.000 1.070 280 I CA 1.787 62.975 61.300 -0.187 0.000 1.327 280 I CB -1.713 36.134 38.000 -0.255 0.000 1.034 280 I HN 0.167 nan 8.210 nan 0.000 0.405 281 G N 0.645 109.395 108.800 -0.083 0.000 2.446 281 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.217 281 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.217 281 G C 1.890 176.773 174.900 -0.030 0.000 1.168 281 G CA 1.198 46.281 45.100 -0.030 0.000 0.771 281 G HN 0.515 nan 8.290 nan 0.000 0.551 282 A N 0.453 123.239 122.820 -0.057 0.000 1.948 282 A HA -0.086 4.232 4.320 -0.002 0.000 0.220 282 A C 2.645 180.226 177.584 -0.004 0.000 1.177 282 A CA 2.520 54.519 52.037 -0.062 0.000 0.636 282 A CB -0.784 18.178 19.000 -0.063 0.000 0.815 282 A HN 0.460 nan 8.150 nan 0.000 0.449 283 S N -0.257 115.459 115.700 0.025 0.000 2.355 283 S HA -0.110 4.358 4.470 -0.002 0.000 0.222 283 S C 1.953 176.694 174.600 0.235 0.000 1.031 283 S CA 1.475 59.749 58.200 0.124 0.000 0.993 283 S CB -0.598 62.603 63.200 0.002 0.000 0.859 283 S HN 0.773 nan 8.310 nan 0.000 0.453 284 L N 0.200 121.516 121.223 0.156 0.000 2.201 284 L HA 0.130 4.469 4.340 -0.002 0.000 0.212 284 L C 1.967 179.095 176.870 0.430 0.000 1.105 284 L CA 1.287 56.290 54.840 0.272 0.000 0.775 284 L CB -0.742 41.474 42.059 0.262 0.000 0.913 284 L HN 0.223 nan 8.230 nan 0.000 0.440 285 I N 0.575 121.305 120.570 0.267 0.000 2.193 285 I HA -0.180 3.989 4.170 -0.002 0.000 0.240 285 I C 2.627 178.836 176.117 0.153 0.000 1.084 285 I CA 1.410 62.789 61.300 0.132 0.000 1.365 285 I CB -0.988 36.823 38.000 -0.315 0.000 1.064 285 I HN 0.483 nan 8.210 nan 0.000 0.410 286 K N 0.639 121.072 120.400 0.055 0.000 2.074 286 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 286 K C 1.384 177.901 176.600 -0.139 0.000 1.048 286 K CA 1.811 58.047 56.287 -0.086 0.000 0.926 286 K CB -0.114 32.271 32.500 -0.192 0.000 0.713 286 K HN 0.415 nan 8.250 nan 0.000 0.444 287 H N -1.309 117.866 119.070 0.174 0.000 2.505 287 H HA 0.083 4.638 4.556 -0.002 0.000 0.289 287 H C 0.014 175.498 175.328 0.259 0.000 1.052 287 H CA -0.541 55.605 56.048 0.164 0.000 1.156 287 H CB -0.177 29.636 29.762 0.086 0.000 1.507 287 H HN 0.254 nan 8.280 nan 0.000 0.548 288 W N 0.000 121.435 121.300 0.225 0.000 2.388 288 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 288 W CA 0.000 57.509 57.345 0.273 0.000 1.226 288 W CB 0.000 29.664 29.460 0.339 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535