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 1zhp_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRA LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 17 V N 4.076 124.021 119.914 0.052 0.000 2.427 17 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 17 V C 1.114 177.229 176.094 0.036 0.000 1.034 17 V CA 0.532 62.862 62.300 0.049 0.000 0.893 17 V CB 1.294 33.150 31.823 0.055 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.630 112.444 108.800 0.024 0.000 2.176 18 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.252 18 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.252 18 G C 0.402 175.313 174.900 0.018 0.000 1.024 18 G CA 0.187 45.292 45.100 0.009 0.000 0.755 18 G HN 1.305 nan 8.290 nan 0.000 0.507 19 G N -1.846 106.974 108.800 0.033 0.000 2.795 19 G HA2 0.820 4.780 3.960 -0.000 0.000 0.267 19 G HA3 0.820 4.780 3.960 -0.000 0.000 0.267 19 G C -0.437 174.503 174.900 0.066 0.000 1.362 19 G CA 0.259 45.393 45.100 0.057 0.000 1.048 19 G HN 0.659 nan 8.290 nan 0.000 0.547 20 T N -0.325 114.290 114.554 0.101 0.000 2.906 20 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 20 T C 0.192 174.941 174.700 0.082 0.000 1.061 20 T CA 0.127 62.283 62.100 0.093 0.000 1.000 20 T CB 1.621 70.565 68.868 0.125 0.000 1.103 20 T HN 0.931 nan 8.240 nan 0.000 0.486 21 A N 2.433 125.287 122.820 0.056 0.000 2.546 21 A HA 0.453 4.773 4.320 -0.000 0.000 0.243 21 A C 0.794 178.412 177.584 0.056 0.000 1.063 21 A CA 0.009 52.071 52.037 0.041 0.000 0.757 21 A CB -0.262 18.760 19.000 0.035 0.000 0.991 21 A HN 0.756 nan 8.150 nan 0.000 0.503 22 S N 0.458 116.192 115.700 0.057 0.000 2.641 22 S HA 0.408 4.878 4.470 -0.000 0.000 0.261 22 S C 0.243 174.843 174.600 0.000 0.000 1.257 22 S CA -0.533 57.718 58.200 0.085 0.000 0.983 22 S CB 0.874 64.187 63.200 0.189 0.000 0.990 22 S HN 0.609 nan 8.310 nan 0.000 0.572 23 V N 1.551 121.414 119.914 -0.086 0.000 2.483 23 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 23 V C 0.509 176.517 176.094 -0.143 0.000 1.035 23 V CA -0.776 61.454 62.300 -0.117 0.000 0.896 23 V CB 1.401 33.125 31.823 -0.166 0.000 0.986 23 V HN 0.710 nan 8.190 nan 0.000 0.447 24 R N 2.742 123.191 120.500 -0.086 0.000 2.537 24 R HA 0.258 4.598 4.340 -0.000 0.000 0.281 24 R C 1.296 177.514 176.300 -0.136 0.000 0.988 24 R CA 1.412 57.467 56.100 -0.074 0.000 1.077 24 R CB -0.118 30.161 30.300 -0.036 0.000 0.932 24 R HN 1.173 nan 8.270 nan 0.000 0.409 25 G N 2.881 111.590 108.800 -0.151 0.000 2.199 25 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 25 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 25 G C 0.719 175.388 174.900 -0.385 0.000 0.982 25 G CA 0.501 45.476 45.100 -0.207 0.000 0.632 25 G HN 0.756 nan 8.290 nan 0.000 0.529 26 E N -0.717 119.172 120.200 -0.520 0.000 2.058 26 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 26 E C 0.609 176.375 176.600 -1.390 0.000 0.997 26 E CA 1.283 57.100 56.400 -0.972 0.000 0.801 26 E CB -0.047 28.967 29.700 -1.144 0.000 0.746 26 E HN 0.708 nan 8.360 nan 0.000 0.450 27 W N 0.936 121.803 121.300 -0.722 0.000 2.149 27 W HA 0.310 4.970 4.660 -0.000 0.000 0.291 27 W C -1.886 173.997 176.519 -1.061 0.000 0.875 27 W CA -1.792 54.839 57.345 -1.191 0.000 1.885 27 W CB 0.968 29.890 29.460 -0.896 0.000 2.062 27 W HN 0.086 nan 8.180 nan 0.000 0.391 28 P HA -0.211 nan 4.420 nan 0.000 0.221 28 P C 0.812 178.020 177.300 -0.154 0.000 1.145 28 P CA 1.764 64.650 63.100 -0.356 0.000 0.795 28 P CB 0.062 31.628 31.700 -0.224 0.000 0.775 29 W N -0.160 121.161 121.300 0.034 0.000 3.003 29 W HA 0.339 4.999 4.660 0.000 0.000 0.257 29 W C 0.763 177.337 176.519 0.090 0.000 1.308 29 W CA -0.502 56.868 57.345 0.042 0.000 1.529 29 W CB -1.426 28.046 29.460 0.020 0.000 1.115 29 W HN -0.128 nan 8.180 nan 0.000 0.659 30 Q N 2.988 122.767 119.800 -0.035 0.000 2.304 30 Q HA 0.364 4.704 4.340 -0.000 0.000 0.260 30 Q C -0.312 175.829 176.000 0.234 0.000 0.965 30 Q CA -0.271 55.596 55.803 0.107 0.000 0.898 30 Q CB 1.250 29.962 28.738 -0.043 0.000 1.196 30 Q HN 0.248 nan 8.270 nan 0.000 0.402 31 V N 0.523 120.627 119.914 0.317 0.000 3.040 31 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 31 V C -0.654 175.716 176.094 0.460 0.000 1.115 31 V CA -0.527 61.981 62.300 0.346 0.000 0.998 31 V CB 2.010 33.973 31.823 0.234 0.000 1.042 31 V HN 0.789 nan 8.190 nan 0.000 0.433 32 T N 3.892 118.662 114.554 0.360 0.000 2.788 32 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 32 T C -0.655 174.250 174.700 0.343 0.000 1.009 32 T CA -0.389 61.907 62.100 0.326 0.000 0.949 32 T CB 0.473 69.208 68.868 -0.221 0.000 0.946 32 T HN 0.933 nan 8.240 nan 0.000 0.453 33 L N 6.021 127.392 121.223 0.247 0.000 2.313 33 L HA 0.476 4.815 4.340 -0.000 0.000 0.282 33 L C -0.508 176.457 176.870 0.159 0.000 1.092 33 L CA -0.468 54.473 54.840 0.168 0.000 0.831 33 L CB 0.216 42.306 42.059 0.052 0.000 1.159 33 L HN 0.767 nan 8.230 nan 0.000 0.442 34 H N 2.023 121.119 119.070 0.043 0.000 2.567 34 H HA 0.503 5.059 4.556 -0.000 0.000 0.345 34 H C -0.481 174.831 175.328 -0.028 0.000 1.169 34 H CA -0.322 55.731 56.048 0.009 0.000 1.227 34 H CB 2.040 31.863 29.762 0.101 0.000 1.607 34 H HN 0.480 nan 8.280 nan 0.000 0.534 35 T N 0.266 114.833 114.554 0.022 0.000 2.887 35 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 35 T C -0.630 174.067 174.700 -0.005 0.000 1.021 35 T CA -0.835 61.261 62.100 -0.008 0.000 1.000 35 T CB 0.399 69.242 68.868 -0.041 0.000 1.034 35 T HN 0.697 nan 8.240 nan 0.000 0.467 36 T N 3.063 117.608 114.554 -0.014 0.000 3.262 36 T HA 0.560 4.910 4.350 -0.000 0.000 0.374 36 T C 0.006 174.698 174.700 -0.013 0.000 1.504 36 T CA -0.766 61.324 62.100 -0.017 0.000 1.158 36 T CB -0.684 68.163 68.868 -0.034 0.000 1.157 36 T HN 1.114 nan 8.240 nan 0.000 0.644 37 R N -0.431 119.996 120.500 -0.123 0.000 1.324 37 R HA -0.198 4.142 4.340 -0.000 0.000 0.434 37 R C -1.142 174.792 176.300 -0.609 0.000 1.325 37 R CA -0.494 55.438 56.100 -0.280 0.000 1.172 37 R CB -1.597 28.625 30.300 -0.129 0.000 3.276 37 R HN 0.758 nan 8.270 nan 0.000 0.517 38 H N 1.861 120.440 119.070 -0.817 0.000 3.046 38 H HA 0.227 4.783 4.556 -0.000 0.000 0.303 38 H C 0.735 175.909 175.328 -0.257 0.000 1.002 38 H CA 0.603 56.241 56.048 -0.683 0.000 1.460 38 H CB 0.933 30.468 29.762 -0.379 0.000 1.493 38 H HN 0.478 nan 8.280 nan 0.000 0.559 39 L N 4.166 124.999 121.223 -0.650 0.000 2.265 39 L HA 0.298 4.638 4.340 -0.000 0.000 0.195 39 L C -0.045 176.523 176.870 -0.504 0.000 1.083 39 L CA 0.981 55.572 54.840 -0.414 0.000 0.798 39 L CB 0.308 42.229 42.059 -0.229 0.000 0.989 39 L HN 0.701 nan 8.230 nan 0.000 0.472 40 c N -2.072 116.175 118.600 -0.588 0.000 3.336 40 c HA 0.768 5.338 4.570 -0.000 0.000 0.339 40 c C 0.317 174.391 174.090 -0.026 0.000 1.468 40 c CA -0.629 55.534 56.329 -0.276 0.000 1.287 40 c CB 0.972 43.399 42.510 -0.140 0.000 1.682 40 c HN 0.516 nan 8.230 nan 0.000 0.451 41 G N -0.572 108.338 108.800 0.184 0.000 2.509 41 G HA2 0.776 4.736 3.960 -0.000 0.000 0.328 41 G HA3 0.776 4.736 3.960 -0.000 0.000 0.328 41 G C -0.544 174.473 174.900 0.196 0.000 1.194 41 G CA 0.149 45.442 45.100 0.321 0.000 0.967 41 G HN 1.363 nan 8.290 nan 0.000 0.488 42 G N -1.391 107.545 108.800 0.227 0.000 2.623 42 G HA2 0.551 4.510 3.960 -0.000 0.000 0.290 42 G HA3 0.551 4.510 3.960 -0.000 0.000 0.290 42 G C -1.277 173.751 174.900 0.214 0.000 1.437 42 G CA -0.343 44.865 45.100 0.180 0.000 0.798 42 G HN 0.814 nan 8.290 nan 0.000 0.488 43 S N -0.462 115.360 115.700 0.203 0.000 2.521 43 S HA 0.544 5.014 4.470 -0.000 0.000 0.295 43 S C -0.164 174.567 174.600 0.217 0.000 1.098 43 S CA -0.456 57.898 58.200 0.257 0.000 0.999 43 S CB 1.493 64.835 63.200 0.237 0.000 1.034 43 S HN 0.528 nan 8.310 nan 0.000 0.483 44 I N 3.543 124.262 120.570 0.248 0.000 2.452 44 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 44 I C 0.917 177.138 176.117 0.174 0.000 1.079 44 I CA 0.158 61.576 61.300 0.196 0.000 1.387 44 I CB 0.475 38.592 38.000 0.195 0.000 1.404 44 I HN 0.734 nan 8.210 nan 0.000 0.522 45 I N 2.430 123.107 120.570 0.178 0.000 4.338 45 I HA 0.578 4.748 4.170 -0.000 0.000 0.329 45 I C 0.489 176.725 176.117 0.199 0.000 1.378 45 I CA -0.186 61.197 61.300 0.138 0.000 1.170 45 I CB 0.762 38.824 38.000 0.102 0.000 1.206 45 I HN 0.513 nan 8.210 nan 0.000 0.432 46 G N 0.598 109.574 108.800 0.293 0.000 2.646 46 G HA2 0.215 4.174 3.960 -0.000 0.000 0.291 46 G HA3 0.215 4.174 3.960 -0.000 0.000 0.291 46 G C -0.840 174.229 174.900 0.282 0.000 1.445 46 G CA -0.556 44.755 45.100 0.351 0.000 0.814 46 G HN -0.002 nan 8.290 nan 0.000 0.495 47 N N -0.594 118.196 118.700 0.150 0.000 2.258 47 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 47 N C 1.159 176.570 175.510 -0.165 0.000 1.012 47 N CA 1.965 54.933 53.050 -0.137 0.000 0.870 47 N CB 0.024 38.370 38.487 -0.235 0.000 0.977 47 N HN 0.774 nan 8.380 nan 0.000 0.434 52 I N 4.480 125.227 120.570 0.296 0.000 2.378 52 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 52 I C -0.444 175.798 176.117 0.208 0.000 0.992 52 I CA -1.026 60.393 61.300 0.199 0.000 1.154 52 I CB 1.245 39.321 38.000 0.126 0.000 1.315 52 I HN 0.268 nan 8.210 nan 0.000 0.448 53 L N 6.521 127.848 121.223 0.173 0.000 2.289 53 L HA 0.647 4.987 4.340 -0.000 0.000 0.285 53 L C 0.173 177.113 176.870 0.115 0.000 1.049 53 L CA 0.747 55.675 54.840 0.148 0.000 0.804 53 L CB 1.424 43.560 42.059 0.127 0.000 1.195 53 L HN 0.820 nan 8.230 nan 0.000 0.428 54 T N 2.915 117.519 114.554 0.084 0.000 2.626 54 T HA 0.777 5.127 4.350 -0.000 0.000 0.299 54 T C -1.496 173.181 174.700 -0.039 0.000 1.181 54 T CA -0.044 62.076 62.100 0.034 0.000 1.053 54 T CB 0.894 69.781 68.868 0.032 0.000 1.566 54 T HN 0.779 nan 8.240 nan 0.000 0.486 55 A N 0.762 123.520 122.820 -0.103 0.000 2.289 55 A HA 0.726 5.046 4.320 -0.000 0.000 0.298 55 A C 1.441 178.836 177.584 -0.314 0.000 1.208 55 A CA 0.270 52.188 52.037 -0.200 0.000 0.845 55 A CB 0.287 19.141 19.000 -0.243 0.000 1.125 55 A HN 1.213 nan 8.150 nan 0.000 0.517 56 A N 1.886 124.482 122.820 -0.373 0.000 1.908 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 56 A C 1.825 179.117 177.584 -0.486 0.000 1.181 56 A CA 1.893 53.602 52.037 -0.546 0.000 0.627 56 A CB -1.022 17.309 19.000 -1.115 0.000 0.818 56 A HN 1.118 nan 8.150 nan 0.000 0.445 57 H N -2.085 116.796 119.070 -0.315 0.000 2.561 57 H HA -0.004 4.552 4.556 -0.000 0.000 0.278 57 H C 0.291 175.607 175.328 -0.019 0.000 1.014 57 H CA 0.963 56.998 56.048 -0.022 0.000 1.211 57 H CB -0.753 29.074 29.762 0.108 0.000 1.365 57 H HN 0.323 nan 8.280 nan 0.000 0.594 58 c N 3.228 121.442 118.600 -0.643 0.000 3.183 58 c HA 0.305 4.875 4.570 -0.000 0.000 0.545 58 c C -0.115 173.875 174.090 -0.166 0.000 1.044 58 c CA -0.039 56.037 56.329 -0.421 0.000 1.117 58 c CB -2.397 39.883 42.510 -0.385 0.000 1.393 58 c HN 0.516 nan 8.230 nan 0.000 0.611 59 V N 2.693 122.617 119.914 0.017 0.000 2.750 59 V HA -0.059 4.061 4.120 -0.000 0.000 0.400 59 V C 0.671 176.776 176.094 0.019 0.000 0.820 59 V CA 0.078 62.385 62.300 0.012 0.000 1.903 59 V CB -0.735 31.091 31.823 0.006 0.000 2.414 59 V HN 0.617 nan 8.190 nan 0.000 0.482 60 E N 1.668 121.878 120.200 0.017 0.000 2.075 60 E HA 0.137 4.487 4.350 -0.000 0.000 0.190 60 E C 0.824 177.436 176.600 0.020 0.000 0.969 60 E CA 1.047 57.459 56.400 0.020 0.000 0.815 60 E CB 0.552 30.262 29.700 0.016 0.000 0.776 60 E HN 0.595 nan 8.360 nan 0.000 0.457 61 S N 1.702 117.412 115.700 0.017 0.000 2.513 61 S HA 0.351 4.821 4.470 -0.000 0.000 0.299 61 S C -2.223 172.387 174.600 0.017 0.000 1.087 61 S CA -1.731 56.480 58.200 0.018 0.000 1.012 61 S CB 1.902 65.111 63.200 0.015 0.000 1.044 61 S HN -0.046 nan 8.310 nan 0.000 0.485 62 P HA 0.039 nan 4.420 nan 0.000 0.242 62 P C 0.482 177.795 177.300 0.021 0.000 1.197 62 P CA 0.422 63.535 63.100 0.022 0.000 0.765 62 P CB 0.122 31.837 31.700 0.025 0.000 0.936 63 K N 0.459 120.870 120.400 0.019 0.000 2.360 63 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 63 K C 1.895 178.503 176.600 0.013 0.000 1.046 63 K CA 1.043 57.342 56.287 0.021 0.000 0.945 63 K CB -0.361 32.150 32.500 0.019 0.000 0.750 63 K HN 0.364 nan 8.250 nan 0.000 0.464 64 I N -1.993 118.580 120.570 0.005 0.000 3.883 64 I HA 0.138 4.308 4.170 -0.000 0.000 0.326 64 I C 0.040 176.147 176.117 -0.017 0.000 1.283 64 I CA -0.261 61.034 61.300 -0.008 0.000 1.161 64 I CB 0.129 38.126 38.000 -0.005 0.000 1.012 64 I HN -0.146 nan 8.210 nan 0.000 0.421 65 L N 2.458 123.678 121.223 -0.005 0.000 2.357 65 L HA 0.551 4.890 4.340 -0.000 0.000 0.273 65 L C -0.025 176.829 176.870 -0.027 0.000 1.080 65 L CA -0.359 54.481 54.840 -0.000 0.000 0.803 65 L CB 1.098 43.169 42.059 0.019 0.000 1.174 65 L HN 0.225 nan 8.230 nan 0.000 0.443 66 R N 2.251 122.732 120.500 -0.033 0.000 2.515 66 R HA 0.470 4.810 4.340 -0.000 0.000 0.291 66 R C -1.547 174.733 176.300 -0.033 0.000 1.046 66 R CA -0.667 55.340 56.100 -0.155 0.000 0.914 66 R CB 2.427 32.441 30.300 -0.477 0.000 1.191 66 R HN 0.282 nan 8.270 nan 0.000 0.435 67 V N 4.123 124.041 119.914 0.007 0.000 2.394 67 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 67 V C -0.900 175.205 176.094 0.017 0.000 1.031 67 V CA -0.530 61.825 62.300 0.092 0.000 0.881 67 V CB 0.987 32.884 31.823 0.124 0.000 0.982 67 V HN 0.570 nan 8.190 nan 0.000 0.451 68 Y N 3.066 123.450 120.300 0.139 0.000 2.356 68 Y HA 0.476 5.026 4.550 -0.000 0.000 0.334 68 Y C 0.808 176.801 175.900 0.155 0.000 0.958 68 Y CA -0.455 57.720 58.100 0.125 0.000 1.196 68 Y CB 1.768 40.175 38.460 -0.089 0.000 1.137 68 Y HN 0.725 nan 8.280 nan 0.000 0.485 69 S N 0.831 116.735 115.700 0.341 0.000 2.693 69 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 69 S C 0.949 175.692 174.600 0.239 0.000 1.192 69 S CA -0.320 58.041 58.200 0.268 0.000 0.994 69 S CB 1.304 64.649 63.200 0.241 0.000 1.012 69 S HN 1.335 nan 8.310 nan 0.000 0.550 70 G N 0.484 109.395 108.800 0.186 0.000 2.395 70 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.300 70 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.300 70 G C -0.236 174.754 174.900 0.150 0.000 0.998 70 G CA 0.207 45.391 45.100 0.140 0.000 1.046 70 G HN 0.635 nan 8.290 nan 0.000 0.513 71 I N -0.455 120.236 120.570 0.201 0.000 2.474 71 I HA 0.411 4.581 4.170 -0.000 0.000 0.294 71 I C 0.931 177.236 176.117 0.313 0.000 1.005 71 I CA -0.875 60.538 61.300 0.189 0.000 1.113 71 I CB 1.524 39.580 38.000 0.093 0.000 1.289 71 I HN 0.133 nan 8.210 nan 0.000 0.436 72 L N 6.714 128.080 121.223 0.239 0.000 2.453 72 L HA 0.353 4.692 4.340 -0.000 0.000 0.190 72 L C 0.462 177.557 176.870 0.375 0.000 1.093 72 L CA 1.149 56.154 54.840 0.274 0.000 0.834 72 L CB 0.054 42.191 42.059 0.131 0.000 1.090 72 L HN 0.581 nan 8.230 nan 0.000 0.489 73 N N -0.485 118.339 118.700 0.208 0.000 2.456 73 N HA 0.174 4.914 4.740 -0.000 0.000 0.296 73 N C -0.020 175.500 175.510 0.016 0.000 1.102 73 N CA -0.607 52.541 53.050 0.162 0.000 0.924 73 N CB 1.159 39.699 38.487 0.087 0.000 1.186 73 N HN 0.144 nan 8.380 nan 0.000 0.492 74 Q N 0.824 120.585 119.800 -0.065 0.000 2.369 74 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 74 Q C 1.558 177.478 176.000 -0.133 0.000 0.963 74 Q CA 0.562 56.238 55.803 -0.212 0.000 0.894 74 Q CB -0.152 28.451 28.738 -0.226 0.000 0.965 74 Q HN 0.742 nan 8.270 nan 0.000 0.475 75 A N 0.959 123.741 122.820 -0.063 0.000 2.121 75 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 75 A C 1.746 179.295 177.584 -0.058 0.000 1.154 75 A CA 0.837 52.845 52.037 -0.049 0.000 0.679 75 A CB -0.206 18.783 19.000 -0.018 0.000 0.795 75 A HN 0.351 nan 8.150 nan 0.000 0.458 76 E N -0.304 119.856 120.200 -0.066 0.000 2.347 76 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 76 E C -0.159 176.384 176.600 -0.096 0.000 1.008 76 E CA 0.196 56.564 56.400 -0.054 0.000 0.852 76 E CB -0.092 29.591 29.700 -0.028 0.000 0.783 76 E HN 0.646 nan 8.360 nan 0.000 0.505 77 I N 2.045 122.500 120.570 -0.190 0.000 2.322 77 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 77 I C 0.509 176.519 176.117 -0.178 0.000 1.060 77 I CA 0.025 61.140 61.300 -0.308 0.000 1.309 77 I CB 0.520 38.115 38.000 -0.675 0.000 1.415 77 I HN -0.078 nan 8.210 nan 0.000 0.492 78 K N 3.660 124.006 120.400 -0.090 0.000 2.047 78 K HA 0.254 4.574 4.320 -0.000 0.000 0.244 78 K C 0.644 177.253 176.600 0.014 0.000 1.048 78 K CA -0.728 55.538 56.287 -0.034 0.000 0.871 78 K CB 1.304 33.796 32.500 -0.013 0.000 1.445 78 K HN 0.338 nan 8.250 nan 0.000 0.514 79 E N 1.326 121.541 120.200 0.026 0.000 2.106 79 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 79 E C -0.298 176.350 176.600 0.080 0.000 0.984 79 E CA 1.432 57.862 56.400 0.050 0.000 0.806 79 E CB -0.093 29.626 29.700 0.033 0.000 0.750 79 E HN 0.465 nan 8.360 nan 0.000 0.458 80 D N 0.780 121.215 120.400 0.059 0.000 2.468 80 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 80 D C -0.854 175.489 176.300 0.071 0.000 1.155 80 D CA -0.399 53.634 54.000 0.055 0.000 0.924 80 D CB 0.610 41.426 40.800 0.027 0.000 1.029 80 D HN 0.064 nan 8.370 nan 0.000 0.515 81 S N 0.959 116.697 115.700 0.062 0.000 2.599 81 S HA 0.890 5.360 4.470 -0.000 0.000 0.294 81 S C -0.495 174.027 174.600 -0.131 0.000 1.094 81 S CA -0.972 57.140 58.200 -0.147 0.000 0.931 81 S CB 1.419 64.468 63.200 -0.251 0.000 1.093 81 S HN 0.546 nan 8.310 nan 0.000 0.488 82 F N -2.056 117.638 119.950 -0.427 0.000 2.877 82 F HA 0.799 5.326 4.527 -0.000 0.000 0.319 82 F C -2.243 173.190 175.800 -0.612 0.000 1.174 82 F CA -2.029 55.595 58.000 -0.627 0.000 0.903 82 F CB 0.543 38.943 39.000 -1.000 0.000 1.357 82 F HN 0.476 nan 8.300 nan 0.000 0.472 83 F N 1.450 121.376 119.950 -0.041 0.000 2.427 83 F HA 0.691 5.218 4.527 -0.000 0.000 0.346 83 F C 0.862 176.745 175.800 0.140 0.000 1.120 83 F CA -0.756 57.217 58.000 -0.045 0.000 1.033 83 F CB 1.657 40.624 39.000 -0.055 0.000 1.126 83 F HN 0.846 nan 8.300 nan 0.000 0.462 84 G N 1.749 110.693 108.800 0.240 0.000 2.572 84 G HA2 0.478 4.438 3.960 -0.000 0.000 0.261 84 G HA3 0.478 4.438 3.960 -0.000 0.000 0.261 84 G C -0.960 174.016 174.900 0.127 0.000 1.197 84 G CA -0.494 44.746 45.100 0.233 0.000 0.870 84 G HN 0.447 nan 8.290 nan 0.000 0.548 85 V N 0.497 120.460 119.914 0.082 0.000 2.427 85 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 85 V C 1.020 177.121 176.094 0.012 0.000 1.034 85 V CA -0.323 61.998 62.300 0.036 0.000 0.893 85 V CB 1.448 33.292 31.823 0.036 0.000 0.982 85 V HN 0.988 nan 8.190 nan 0.000 0.452 86 Q N 3.113 122.898 119.800 -0.024 0.000 2.259 86 Q HA 0.184 4.524 4.340 -0.000 0.000 0.201 86 Q C 0.567 176.559 176.000 -0.014 0.000 0.938 86 Q CA 0.753 56.538 55.803 -0.030 0.000 0.872 86 Q CB 0.701 29.397 28.738 -0.071 0.000 0.971 86 Q HN 0.833 nan 8.270 nan 0.000 0.494 87 E N -0.251 119.942 120.200 -0.012 0.000 2.366 87 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 87 E C -1.608 175.031 176.600 0.064 0.000 0.923 87 E CA -0.521 55.897 56.400 0.030 0.000 0.761 87 E CB 1.650 31.375 29.700 0.042 0.000 1.231 87 E HN 0.192 nan 8.360 nan 0.000 0.443 88 I N 5.019 125.635 120.570 0.076 0.000 2.355 88 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 88 I C -0.511 175.675 176.117 0.116 0.000 0.999 88 I CA -0.616 60.739 61.300 0.091 0.000 1.163 88 I CB 1.155 39.193 38.000 0.062 0.000 1.316 88 I HN 0.408 nan 8.210 nan 0.000 0.454 89 I N 7.438 128.103 120.570 0.158 0.000 2.354 89 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 89 I C -0.138 176.133 176.117 0.256 0.000 1.007 89 I CA -0.376 61.030 61.300 0.177 0.000 1.167 89 I CB 1.195 39.275 38.000 0.134 0.000 1.320 89 I HN 0.389 nan 8.210 nan 0.000 0.458 90 I N 4.278 124.983 120.570 0.225 0.000 2.607 90 I HA 0.307 4.477 4.170 -0.000 0.000 0.305 90 I C 0.483 176.765 176.117 0.276 0.000 0.995 90 I CA -0.904 60.511 61.300 0.191 0.000 1.148 90 I CB 1.496 39.546 38.000 0.082 0.000 1.323 90 I HN 0.511 nan 8.210 nan 0.000 0.461 91 H N 4.248 123.336 119.070 0.029 0.000 2.897 91 H HA -0.008 4.548 4.556 -0.000 0.000 0.347 91 H C 0.095 175.475 175.328 0.086 0.000 1.068 91 H CA 0.650 56.669 56.048 -0.048 0.000 1.426 91 H CB 1.064 30.642 29.762 -0.308 0.000 1.410 91 H HN 0.549 nan 8.280 nan 0.000 0.597 92 D N 2.812 123.342 120.400 0.216 0.000 2.348 92 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 92 D C 0.657 177.026 176.300 0.114 0.000 0.970 92 D CA 0.975 55.076 54.000 0.167 0.000 0.889 92 D CB 0.405 41.276 40.800 0.119 0.000 0.912 92 D HN 0.617 nan 8.370 nan 0.000 0.524 93 Q N -0.244 119.632 119.800 0.127 0.000 2.175 93 Q HA 0.069 4.409 4.340 -0.000 0.000 0.225 93 Q C -0.627 175.115 176.000 -0.430 0.000 0.837 93 Q CA -0.366 55.237 55.803 -0.333 0.000 1.032 93 Q CB 0.721 28.974 28.738 -0.808 0.000 1.137 93 Q HN 0.254 nan 8.270 nan 0.000 0.483 94 Y N 0.095 120.287 120.300 -0.179 0.000 2.328 94 Y HA 0.250 4.800 4.550 -0.000 0.000 0.337 94 Y C 0.302 176.177 175.900 -0.042 0.000 1.008 94 Y CA -0.143 57.913 58.100 -0.074 0.000 1.129 94 Y CB 0.927 39.395 38.460 0.014 0.000 1.185 94 Y HN -0.172 nan 8.280 nan 0.000 0.476 95 K N 5.666 125.469 120.400 -0.995 0.000 2.424 95 K HA 0.327 4.646 4.320 -0.000 0.000 0.198 95 K C -1.012 174.978 176.600 -1.017 0.000 1.190 95 K CA 0.570 56.376 56.287 -0.802 0.000 0.935 95 K CB 0.699 32.968 32.500 -0.385 0.000 1.087 95 K HN 0.810 nan 8.250 nan 0.000 0.524 96 M N -3.347 115.627 119.600 -1.043 0.000 2.822 96 M HA 0.453 4.932 4.480 -0.000 0.000 0.275 96 M C -0.189 176.069 176.300 -0.070 0.000 1.084 96 M CA -0.696 54.353 55.300 -0.418 0.000 0.814 96 M CB 1.238 33.679 32.600 -0.265 0.000 1.693 96 M HN -0.113 nan 8.290 nan 0.000 0.531 97 A N 0.770 123.632 122.820 0.071 0.000 1.869 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 97 A C 1.613 178.969 177.584 -0.379 0.000 1.203 97 A CA 2.600 54.622 52.037 -0.025 0.000 0.638 97 A CB -1.191 17.673 19.000 -0.227 0.000 0.831 97 A HN 0.981 nan 8.150 nan 0.000 0.450 98 E N -0.239 119.485 120.200 -0.792 0.000 2.396 98 E HA -0.063 4.287 4.350 -0.000 0.000 0.200 98 E C 1.231 177.547 176.600 -0.473 0.000 1.023 98 E CA 0.912 56.596 56.400 -1.193 0.000 0.857 98 E CB -0.104 29.019 29.700 -0.962 0.000 0.775 98 E HN 0.481 nan 8.360 nan 0.000 0.525 99 S N -0.190 115.360 115.700 -0.248 0.000 2.568 99 S HA 0.289 4.759 4.470 -0.000 0.000 0.232 99 S C 0.413 175.031 174.600 0.029 0.000 0.975 99 S CA 0.209 58.350 58.200 -0.097 0.000 0.949 99 S CB 0.765 63.891 63.200 -0.123 0.000 0.829 99 S HN 0.494 nan 8.310 nan 0.000 0.479 100 G N 0.781 109.616 108.800 0.057 0.000 2.796 100 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 100 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 100 G C -0.265 174.755 174.900 0.200 0.000 1.381 100 G CA -0.237 44.909 45.100 0.076 0.000 0.867 100 G HN 0.429 nan 8.290 nan 0.000 0.552 101 Y N -1.949 118.355 120.300 0.006 0.000 4.409 101 Y HA -0.194 4.355 4.550 -0.000 0.000 0.228 101 Y C 1.165 176.999 175.900 -0.110 0.000 1.108 101 Y CA 1.357 59.359 58.100 -0.164 0.000 1.955 101 Y CB -1.268 37.057 38.460 -0.224 0.000 1.615 101 Y HN 0.787 nan 8.280 nan 0.000 0.665 102 D N 1.801 122.226 120.400 0.041 0.000 2.545 102 D HA 0.378 5.018 4.640 -0.000 0.000 0.227 102 D C -0.147 176.013 176.300 -0.234 0.000 1.150 102 D CA 0.464 54.442 54.000 -0.037 0.000 1.046 102 D CB -0.373 40.524 40.800 0.162 0.000 1.098 102 D HN 0.451 nan 8.370 nan 0.000 0.502 103 I N 0.889 121.236 120.570 -0.371 0.000 2.722 103 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 103 I C -1.868 174.104 176.117 -0.241 0.000 1.267 103 I CA -0.542 60.543 61.300 -0.359 0.000 1.036 103 I CB 1.699 39.314 38.000 -0.641 0.000 1.281 103 I HN 0.236 nan 8.210 nan 0.000 0.423 104 A N 7.221 130.021 122.820 -0.033 0.000 2.594 104 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 104 A C -2.107 175.615 177.584 0.230 0.000 1.071 104 A CA -0.546 51.577 52.037 0.142 0.000 0.685 104 A CB 1.776 20.781 19.000 0.008 0.000 1.285 104 A HN 0.637 nan 8.150 nan 0.000 0.405 105 L N 1.132 122.527 121.223 0.286 0.000 2.334 105 L HA 0.619 4.959 4.340 -0.000 0.000 0.276 105 L C -0.961 176.079 176.870 0.285 0.000 1.014 105 L CA -0.585 54.412 54.840 0.262 0.000 0.815 105 L CB 1.798 43.938 42.059 0.136 0.000 1.268 105 L HN 0.605 nan 8.230 nan 0.000 0.428 106 L N 3.376 124.782 121.223 0.304 0.000 2.342 106 L HA 0.423 4.763 4.340 -0.000 0.000 0.276 106 L C -0.258 176.666 176.870 0.089 0.000 0.997 106 L CA -0.529 54.420 54.840 0.181 0.000 0.838 106 L CB 1.724 43.845 42.059 0.104 0.000 1.224 106 L HN 0.518 nan 8.230 nan 0.000 0.416 107 K N 4.918 125.264 120.400 -0.091 0.000 2.284 107 K HA 0.416 4.735 4.320 -0.000 0.000 0.287 107 K C -0.459 175.937 176.600 -0.340 0.000 1.081 107 K CA -0.524 55.395 56.287 -0.614 0.000 0.910 107 K CB 0.544 32.659 32.500 -0.642 0.000 1.088 107 K HN 0.531 nan 8.250 nan 0.000 0.478 108 L N 4.118 125.137 121.223 -0.339 0.000 2.461 108 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 108 L C 1.453 178.243 176.870 -0.134 0.000 1.197 108 L CA 0.046 54.789 54.840 -0.162 0.000 0.836 108 L CB 0.623 42.587 42.059 -0.159 0.000 1.105 108 L HN 0.742 nan 8.230 nan 0.000 0.477 109 E N 0.332 120.510 120.200 -0.036 0.000 2.268 109 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 109 E C 0.263 176.841 176.600 -0.037 0.000 0.995 109 E CA 1.145 57.521 56.400 -0.041 0.000 0.836 109 E CB 0.082 29.774 29.700 -0.014 0.000 0.763 109 E HN 0.822 nan 8.360 nan 0.000 0.491 110 T N -2.405 112.163 114.554 0.024 0.000 2.887 110 T HA 0.376 4.725 4.350 -0.000 0.000 0.292 110 T C -0.098 174.646 174.700 0.073 0.000 1.087 110 T CA -0.945 61.179 62.100 0.039 0.000 1.009 110 T CB 2.055 70.945 68.868 0.036 0.000 1.203 110 T HN -0.317 nan 8.240 nan 0.000 0.518 111 T N 1.363 115.940 114.554 0.039 0.000 2.882 111 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 111 T C -0.000 174.747 174.700 0.079 0.000 0.992 111 T CA -0.452 61.631 62.100 -0.027 0.000 1.076 111 T CB 0.958 69.773 68.868 -0.087 0.000 0.961 111 T HN 0.557 nan 8.240 nan 0.000 0.490 112 V N 4.662 124.504 119.914 -0.121 0.000 2.498 112 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 112 V C 0.421 176.442 176.094 -0.123 0.000 1.048 112 V CA -0.784 61.459 62.300 -0.094 0.000 0.967 112 V CB 0.793 32.448 31.823 -0.279 0.000 0.988 112 V HN 0.755 nan 8.190 nan 0.000 0.473 113 N N 4.750 123.478 118.700 0.047 0.000 2.521 113 N HA 0.219 4.959 4.740 -0.000 0.000 0.236 113 N C -0.470 175.104 175.510 0.107 0.000 1.067 113 N CA -0.313 52.735 53.050 -0.002 0.000 0.939 113 N CB 0.323 38.837 38.487 0.045 0.000 1.201 113 N HN 0.469 nan 8.380 nan 0.000 0.511 114 Y N 1.284 121.615 120.300 0.051 0.000 2.890 114 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 114 Y C 1.171 177.100 175.900 0.048 0.000 1.269 114 Y CA -0.459 57.672 58.100 0.051 0.000 1.517 114 Y CB 0.019 38.508 38.460 0.048 0.000 1.314 114 Y HN 0.542 nan 8.280 nan 0.000 0.622 115 A N 1.422 124.373 122.820 0.218 0.000 2.438 115 A HA 0.327 4.647 4.320 -0.000 0.000 0.301 115 A C 0.456 178.081 177.584 0.068 0.000 1.101 115 A CA -0.397 51.712 52.037 0.119 0.000 0.621 115 A CB 0.227 19.287 19.000 0.101 0.000 1.350 115 A HN 0.506 nan 8.150 nan 0.000 0.496 116 D N 0.576 120.998 120.400 0.036 0.000 2.218 116 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 116 D C 1.995 178.283 176.300 -0.021 0.000 0.976 116 D CA 2.067 56.066 54.000 -0.001 0.000 0.853 116 D CB 0.022 40.815 40.800 -0.011 0.000 0.939 116 D HN 0.607 nan 8.370 nan 0.000 0.481 117 S N -0.402 115.303 115.700 0.009 0.000 2.528 117 S HA -0.043 4.427 4.470 -0.000 0.000 0.219 117 S C 0.706 175.323 174.600 0.028 0.000 0.985 117 S CA -0.219 57.986 58.200 0.008 0.000 0.914 117 S CB 0.133 63.355 63.200 0.037 0.000 0.776 117 S HN 0.338 nan 8.310 nan 0.000 0.526 118 Q N 0.683 120.519 119.800 0.059 0.000 2.444 118 Q HA 0.477 4.817 4.340 -0.000 0.000 0.239 118 Q C -1.023 175.039 176.000 0.103 0.000 0.853 118 Q CA -0.924 54.935 55.803 0.094 0.000 0.856 118 Q CB 1.264 30.095 28.738 0.154 0.000 1.413 118 Q HN 0.549 nan 8.270 nan 0.000 0.437 122 I N 0.243 120.732 120.570 -0.135 0.000 2.562 122 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 122 I C -0.052 175.866 176.117 -0.332 0.000 1.003 122 I CA -0.655 60.348 61.300 -0.496 0.000 1.127 122 I CB 1.389 38.767 38.000 -1.036 0.000 1.304 122 I HN 0.499 nan 8.210 nan 0.000 0.446 123 C N 6.544 125.607 119.300 -0.394 0.000 2.652 123 C HA 0.348 4.808 4.460 -0.000 0.000 0.412 123 C C 0.256 175.116 174.990 -0.216 0.000 1.294 123 C CA -0.601 58.227 59.018 -0.317 0.000 2.127 123 C CB -0.264 27.137 27.740 -0.564 0.000 2.691 123 C HN 0.491 nan 8.230 nan 0.000 0.615 124 L N 5.326 126.501 121.223 -0.080 0.000 2.295 124 L HA 0.392 4.732 4.340 -0.000 0.000 0.285 124 L C -1.602 175.333 176.870 0.108 0.000 1.035 124 L CA -1.311 53.535 54.840 0.010 0.000 0.806 124 L CB 1.107 43.181 42.059 0.025 0.000 1.214 124 L HN 0.521 nan 8.230 nan 0.000 0.426 125 P HA 0.059 nan 4.420 nan 0.000 0.271 125 P C -0.763 176.615 177.300 0.130 0.000 1.233 125 P CA -0.269 62.950 63.100 0.199 0.000 0.789 125 P CB 0.958 32.749 31.700 0.152 0.000 0.951 126 S N -0.442 115.324 115.700 0.109 0.000 2.600 126 S HA 0.343 4.813 4.470 -0.000 0.000 0.300 126 S C 0.811 175.444 174.600 0.055 0.000 1.087 126 S CA -0.898 57.346 58.200 0.073 0.000 0.965 126 S CB 1.766 65.004 63.200 0.062 0.000 1.089 126 S HN 0.312 nan 8.310 nan 0.000 0.496 127 K N 0.652 121.078 120.400 0.043 0.000 2.442 127 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 127 K C 1.826 178.436 176.600 0.017 0.000 1.044 127 K CA 1.166 57.471 56.287 0.030 0.000 0.941 127 K CB -0.587 31.928 32.500 0.025 0.000 0.759 127 K HN 0.764 nan 8.250 nan 0.000 0.472 128 G N 1.933 110.742 108.800 0.015 0.000 2.395 128 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 128 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 128 G C 0.771 175.661 174.900 -0.017 0.000 1.177 128 G CA 0.359 45.458 45.100 -0.001 0.000 0.794 128 G HN 0.252 nan 8.290 nan 0.000 0.532 129 D N 0.344 120.735 120.400 -0.015 0.000 2.400 129 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 129 D C 1.763 178.040 176.300 -0.040 0.000 1.184 129 D CA -0.148 53.820 54.000 -0.053 0.000 0.853 129 D CB 0.196 40.960 40.800 -0.061 0.000 0.944 129 D HN 0.283 nan 8.370 nan 0.000 0.501 130 R N 0.756 121.247 120.500 -0.014 0.000 2.285 130 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 130 R C 0.021 176.302 176.300 -0.033 0.000 1.068 130 R CA 0.476 56.577 56.100 0.001 0.000 1.004 130 R CB 0.146 30.450 30.300 0.006 0.000 0.873 130 R HN -0.070 nan 8.270 nan 0.000 0.467 131 N N 0.870 119.528 118.700 -0.070 0.000 2.955 131 N HA 0.229 4.969 4.740 -0.000 0.000 0.242 131 N C -1.455 173.961 175.510 -0.158 0.000 1.123 131 N CA -0.038 52.957 53.050 -0.091 0.000 0.949 131 N CB 0.799 39.242 38.487 -0.073 0.000 1.214 131 N HN 0.128 nan 8.380 nan 0.000 0.504 132 I N 1.417 121.701 120.570 -0.477 0.000 2.622 132 I HA 0.183 4.352 4.170 -0.000 0.000 0.283 132 I C -1.165 174.729 176.117 -0.372 0.000 1.202 132 I CA -0.797 60.289 61.300 -0.356 0.000 1.075 132 I CB 0.805 38.696 38.000 -0.182 0.000 1.274 132 I HN 0.035 nan 8.210 nan 0.000 0.450 133 Y N 3.698 123.952 120.300 -0.077 0.000 2.393 133 Y HA 0.295 4.845 4.550 -0.000 0.000 0.338 133 Y C 1.719 177.580 175.900 -0.065 0.000 1.029 133 Y CA -0.325 57.731 58.100 -0.074 0.000 1.239 133 Y CB 0.950 39.370 38.460 -0.066 0.000 1.170 133 Y HN 0.675 nan 8.280 nan 0.000 0.515 134 T N -3.123 111.472 114.554 0.068 0.000 3.001 134 T HA 0.098 4.448 4.350 -0.000 0.000 0.251 134 T C 0.078 174.805 174.700 0.045 0.000 1.040 134 T CA 0.029 62.144 62.100 0.025 0.000 0.985 134 T CB 0.088 68.957 68.868 0.001 0.000 1.011 134 T HN 0.423 nan 8.240 nan 0.000 0.509 135 D N 1.126 121.583 120.400 0.094 0.000 2.434 135 D HA 0.410 5.050 4.640 -0.000 0.000 0.275 135 D C -1.199 175.265 176.300 0.272 0.000 1.172 135 D CA -0.490 53.612 54.000 0.170 0.000 0.916 135 D CB 0.042 40.934 40.800 0.154 0.000 1.041 135 D HN 0.321 nan 8.370 nan 0.000 0.501 136 c N 2.569 121.265 118.600 0.160 0.000 2.456 136 c HA 0.690 5.260 4.570 -0.000 0.000 0.325 136 c C -0.733 173.416 174.090 0.099 0.000 1.217 136 c CA -0.760 55.695 56.329 0.210 0.000 1.687 136 c CB 0.183 42.691 42.510 -0.003 0.000 2.270 136 c HN 0.527 nan 8.230 nan 0.000 0.499 137 W N 1.083 122.473 121.300 0.151 0.000 2.936 137 W HA 0.664 5.324 4.660 -0.000 0.000 0.338 137 W C -0.582 175.834 176.519 -0.171 0.000 1.121 137 W CA -0.677 56.672 57.345 0.007 0.000 1.209 137 W CB 1.286 30.760 29.460 0.024 0.000 1.420 137 W HN 0.434 nan 8.180 nan 0.000 0.516 138 V N 3.497 123.420 119.914 0.015 0.000 2.495 138 V HA 0.834 4.954 4.120 -0.000 0.000 0.298 138 V C -0.465 175.521 176.094 -0.181 0.000 1.031 138 V CA -0.338 61.934 62.300 -0.047 0.000 0.871 138 V CB 1.322 33.190 31.823 0.075 0.000 0.988 138 V HN 0.602 nan 8.190 nan 0.000 0.432 139 T N 2.922 117.294 114.554 -0.303 0.000 2.907 139 T HA 0.998 5.348 4.350 -0.000 0.000 0.292 139 T C -0.094 174.402 174.700 -0.341 0.000 1.043 139 T CA -0.246 61.581 62.100 -0.455 0.000 1.003 139 T CB 1.790 70.132 68.868 -0.875 0.000 1.084 139 T HN 1.662 nan 8.240 nan 0.000 0.483 140 G N -0.391 108.138 108.800 -0.451 0.000 2.313 140 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 140 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 140 G C -1.249 173.344 174.900 -0.511 0.000 1.356 140 G CA -0.854 44.002 45.100 -0.407 0.000 0.833 140 G HN 0.671 nan 8.290 nan 0.000 0.552 141 W N 1.168 122.415 121.300 -0.089 0.000 3.102 141 W HA 0.374 5.033 4.660 -0.000 0.000 0.401 141 W C 1.202 177.682 176.519 -0.066 0.000 1.070 141 W CA -0.125 57.127 57.345 -0.153 0.000 1.921 141 W CB 0.689 29.910 29.460 -0.399 0.000 1.118 141 W HN 0.839 nan 8.180 nan 0.000 0.647 142 G N 0.378 109.273 108.800 0.158 0.000 2.647 142 G HA2 0.003 3.963 3.960 -0.000 0.000 0.271 142 G HA3 0.003 3.963 3.960 -0.000 0.000 0.271 142 G C -0.654 174.431 174.900 0.308 0.000 1.300 142 G CA -0.243 44.978 45.100 0.202 0.000 0.997 142 G HN -0.084 nan 8.290 nan 0.000 0.533 143 Y N -0.447 119.892 120.300 0.064 0.000 2.457 143 Y HA 0.192 4.741 4.550 -0.000 0.000 0.341 143 Y C 1.947 177.867 175.900 0.032 0.000 1.240 143 Y CA -0.552 57.577 58.100 0.048 0.000 1.437 143 Y CB 0.764 39.253 38.460 0.048 0.000 1.328 143 Y HN 0.337 nan 8.280 nan 0.000 0.588 144 R N 0.964 121.546 120.500 0.136 0.000 2.290 144 R HA 0.461 4.801 4.340 -0.000 0.000 0.197 144 R C -0.332 176.006 176.300 0.063 0.000 0.913 144 R CA 0.423 56.566 56.100 0.071 0.000 1.040 144 R CB 0.331 30.646 30.300 0.026 0.000 0.992 144 R HN 0.568 nan 8.270 nan 0.000 0.500 145 A N 0.087 122.955 122.820 0.081 0.000 2.594 145 A HA 0.220 4.540 4.320 -0.000 0.000 0.296 145 A C 0.318 177.981 177.584 0.131 0.000 1.061 145 A CA -0.673 51.407 52.037 0.072 0.000 0.689 145 A CB 0.695 19.707 19.000 0.020 0.000 1.280 145 A HN 0.025 nan 8.150 nan 0.000 0.406 146 L N 0.781 122.084 121.223 0.132 0.000 2.085 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.218 146 L C 1.510 178.511 176.870 0.217 0.000 1.080 146 L CA 2.568 57.511 54.840 0.173 0.000 0.776 146 L CB -0.277 41.845 42.059 0.106 0.000 0.891 146 L HN 0.743 nan 8.230 nan 0.000 0.437 147 R N -0.540 120.018 120.500 0.097 0.000 2.860 147 R HA 0.180 4.520 4.340 -0.000 0.000 0.282 147 R C -0.387 175.840 176.300 -0.122 0.000 1.408 147 R CA -0.163 55.957 56.100 0.033 0.000 1.636 147 R CB -0.088 30.227 30.300 0.026 0.000 1.187 147 R HN 0.326 nan 8.270 nan 0.000 0.611 148 D N 0.906 121.069 120.400 -0.395 0.000 3.368 148 D HA 0.382 5.022 4.640 -0.000 0.000 0.189 148 D C -0.704 175.066 176.300 -0.883 0.000 1.279 148 D CA 0.078 53.764 54.000 -0.523 0.000 1.206 148 D CB 0.932 41.501 40.800 -0.385 0.000 1.136 148 D HN 0.336 nan 8.370 nan 0.000 0.490 152 Q N 3.394 123.291 119.800 0.161 0.000 2.288 152 Q HA 0.221 4.561 4.340 -0.000 0.000 0.254 152 Q C 0.872 177.010 176.000 0.230 0.000 0.932 152 Q CA -0.040 55.854 55.803 0.152 0.000 0.902 152 Q CB 1.365 30.184 28.738 0.136 0.000 1.203 152 Q HN 0.632 nan 8.270 nan 0.000 0.415 153 N N 1.383 120.179 118.700 0.160 0.000 2.135 153 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 153 N C -0.340 175.348 175.510 0.296 0.000 1.027 153 N CA 1.032 54.174 53.050 0.153 0.000 0.849 153 N CB 0.425 38.959 38.487 0.077 0.000 1.002 153 N HN 0.366 nan 8.380 nan 0.000 0.425 154 T N 1.482 116.179 114.554 0.239 0.000 2.799 154 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 154 T C -0.413 174.329 174.700 0.070 0.000 0.973 154 T CA -0.677 61.550 62.100 0.210 0.000 1.035 154 T CB 1.126 70.053 68.868 0.099 0.000 0.932 154 T HN 0.145 nan 8.240 nan 0.000 0.469 155 L N 5.034 126.223 121.223 -0.058 0.000 2.700 155 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 155 L C 0.309 176.980 176.870 -0.332 0.000 1.176 155 L CA 0.666 55.106 54.840 -0.667 0.000 0.961 155 L CB -0.043 41.681 42.059 -0.559 0.000 1.249 155 L HN 0.505 nan 8.230 nan 0.000 0.487 156 Q N 5.320 124.912 119.800 -0.346 0.000 2.230 156 Q HA 0.423 4.762 4.340 -0.000 0.000 0.248 156 Q C -0.480 175.423 176.000 -0.161 0.000 0.915 156 Q CA -0.349 55.362 55.803 -0.152 0.000 0.900 156 Q CB 1.710 30.393 28.738 -0.091 0.000 1.229 156 Q HN 0.705 nan 8.270 nan 0.000 0.439 157 K N -1.074 119.320 120.400 -0.010 0.000 2.444 157 K HA 0.925 5.245 4.320 -0.000 0.000 0.252 157 K C -1.506 175.213 176.600 0.197 0.000 0.993 157 K CA -1.117 55.202 56.287 0.054 0.000 0.847 157 K CB 2.065 34.712 32.500 0.244 0.000 1.340 157 K HN 0.483 nan 8.250 nan 0.000 0.446 158 A N 1.329 124.300 122.820 0.252 0.000 2.547 158 A HA 0.361 4.681 4.320 -0.000 0.000 0.298 158 A C -1.746 175.736 177.584 -0.170 0.000 1.062 158 A CA -0.880 51.215 52.037 0.096 0.000 0.748 158 A CB 1.576 20.601 19.000 0.042 0.000 1.288 158 A HN 0.711 nan 8.150 nan 0.000 0.396 159 K N 2.794 122.799 120.400 -0.658 0.000 2.276 159 K HA 0.668 4.987 4.320 -0.000 0.000 0.285 159 K C -1.164 175.199 176.600 -0.395 0.000 1.062 159 K CA -0.143 55.494 56.287 -1.084 0.000 0.918 159 K CB 0.295 31.881 32.500 -1.524 0.000 1.055 159 K HN 0.618 nan 8.250 nan 0.000 0.477 160 I N 6.820 127.176 120.570 -0.355 0.000 2.545 160 I HA 0.360 4.529 4.170 -0.000 0.000 0.292 160 I C -2.129 173.765 176.117 -0.372 0.000 1.040 160 I CA -2.591 58.511 61.300 -0.329 0.000 1.068 160 I CB 2.194 40.071 38.000 -0.206 0.000 1.251 160 I HN 0.594 nan 8.210 nan 0.000 0.424 161 P HA 0.235 nan 4.420 nan 0.000 0.278 161 P C -0.880 176.263 177.300 -0.261 0.000 1.238 161 P CA -0.521 62.377 63.100 -0.336 0.000 0.794 161 P CB 1.331 32.806 31.700 -0.375 0.000 0.955 162 L N 2.496 123.618 121.223 -0.168 0.000 2.453 162 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 162 L C 0.423 177.230 176.870 -0.105 0.000 1.179 162 L CA -0.213 54.550 54.840 -0.128 0.000 0.813 162 L CB 0.862 42.883 42.059 -0.064 0.000 1.110 162 L HN 0.289 nan 8.230 nan 0.000 0.466 163 V N -1.799 118.069 119.914 -0.076 0.000 2.841 163 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 163 V C -0.036 176.043 176.094 -0.026 0.000 1.090 163 V CA -0.724 61.545 62.300 -0.052 0.000 0.930 163 V CB 1.288 33.084 31.823 -0.045 0.000 1.014 163 V HN 0.884 nan 8.190 nan 0.000 0.425 164 T N 0.432 114.975 114.554 -0.017 0.000 2.937 164 T HA 0.094 4.443 4.350 -0.000 0.000 0.316 164 T C 0.979 175.686 174.700 0.010 0.000 1.079 164 T CA 0.769 62.867 62.100 -0.003 0.000 1.131 164 T CB -0.116 68.749 68.868 -0.004 0.000 1.000 164 T HN 0.807 nan 8.240 nan 0.000 0.549 165 N N 0.786 119.498 118.700 0.020 0.000 2.348 165 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 165 N C 1.844 177.380 175.510 0.044 0.000 1.019 165 N CA 1.108 54.179 53.050 0.035 0.000 0.880 165 N CB -0.024 38.491 38.487 0.046 0.000 0.965 165 N HN 0.842 nan 8.380 nan 0.000 0.437 166 E N 1.282 121.502 120.200 0.033 0.000 2.072 166 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 166 E C 1.737 178.358 176.600 0.035 0.000 0.982 166 E CA 0.892 57.312 56.400 0.034 0.000 0.803 166 E CB 0.152 29.864 29.700 0.021 0.000 0.755 166 E HN 0.158 nan 8.360 nan 0.000 0.453 167 E N 0.414 120.629 120.200 0.025 0.000 2.107 167 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 167 E C 1.938 178.561 176.600 0.038 0.000 0.982 167 E CA 1.083 57.495 56.400 0.021 0.000 0.809 167 E CB -0.719 28.984 29.700 0.005 0.000 0.756 167 E HN 0.305 nan 8.360 nan 0.000 0.459 168 c N 0.236 118.868 118.600 0.054 0.000 2.462 168 c HA -0.091 4.479 4.570 -0.000 0.000 0.278 168 c C 2.697 176.885 174.090 0.163 0.000 1.253 168 c CA 1.474 57.864 56.329 0.102 0.000 1.713 168 c CB -1.032 41.521 42.510 0.072 0.000 2.049 168 c HN 0.589 nan 8.230 nan 0.000 0.477 169 Q N 1.302 121.181 119.800 0.132 0.000 2.173 169 Q HA -0.264 4.075 4.340 -0.000 0.000 0.208 169 Q C 2.119 178.202 176.000 0.139 0.000 0.989 169 Q CA 2.355 58.251 55.803 0.155 0.000 0.872 169 Q CB -0.589 28.215 28.738 0.110 0.000 0.909 169 Q HN 0.752 nan 8.270 nan 0.000 0.420 170 K N -1.002 119.450 120.400 0.086 0.000 2.209 170 K HA -0.123 4.196 4.320 -0.000 0.000 0.204 170 K C 1.440 178.054 176.600 0.024 0.000 1.048 170 K CA 1.014 57.331 56.287 0.050 0.000 0.940 170 K CB 0.154 32.670 32.500 0.028 0.000 0.729 170 K HN 0.086 nan 8.250 nan 0.000 0.451 171 R N -0.738 119.767 120.500 0.008 0.000 2.246 171 R HA 0.074 4.413 4.340 -0.000 0.000 0.199 171 R C 0.034 176.154 176.300 -0.301 0.000 0.984 171 R CA 0.584 56.589 56.100 -0.157 0.000 1.015 171 R CB -0.043 30.113 30.300 -0.240 0.000 0.930 171 R HN 0.145 nan 8.270 nan 0.000 0.475 172 Y N -0.788 119.563 120.300 0.084 0.000 2.468 172 Y HA 0.380 4.930 4.550 -0.000 0.000 0.342 172 Y C 1.569 177.591 175.900 0.203 0.000 1.021 172 Y CA -0.326 57.876 58.100 0.170 0.000 1.079 172 Y CB 1.712 40.276 38.460 0.174 0.000 1.226 172 Y HN 0.194 nan 8.280 nan 0.000 0.460 173 G N 0.832 109.769 108.800 0.227 0.000 2.408 173 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.275 173 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.275 173 G C 0.037 174.884 174.900 -0.088 0.000 1.069 173 G CA 1.860 46.999 45.100 0.065 0.000 0.678 173 G HN 0.763 nan 8.290 nan 0.000 0.590 174 H N -1.661 117.494 119.070 0.143 0.000 2.960 174 H HA 0.726 5.282 4.556 -0.000 0.000 0.302 174 H C 0.044 175.432 175.328 0.100 0.000 1.515 174 H CA -0.678 55.428 56.048 0.096 0.000 1.431 174 H CB 1.037 30.876 29.762 0.127 0.000 1.890 174 H HN 0.092 nan 8.280 nan 0.000 0.762 175 K N 1.619 122.156 120.400 0.229 0.000 2.572 175 K HA 0.260 4.579 4.320 -0.000 0.000 0.244 175 K C -1.172 175.520 176.600 0.153 0.000 0.965 175 K CA -0.525 55.851 56.287 0.150 0.000 0.943 175 K CB 0.405 32.958 32.500 0.087 0.000 1.154 175 K HN 0.377 nan 8.250 nan 0.000 0.447 176 I N 5.048 125.710 120.570 0.154 0.000 2.372 176 I HA -0.016 4.154 4.170 -0.000 0.000 0.298 176 I C 1.094 177.260 176.117 0.082 0.000 1.137 176 I CA 0.170 61.541 61.300 0.118 0.000 1.314 176 I CB -0.438 37.623 38.000 0.102 0.000 1.444 176 I HN 0.622 nan 8.210 nan 0.000 0.541 177 T N 3.177 117.759 114.554 0.048 0.000 2.828 177 T HA 0.115 4.465 4.350 -0.000 0.000 0.290 177 T C 1.628 176.311 174.700 -0.027 0.000 1.019 177 T CA -0.337 61.764 62.100 0.001 0.000 1.031 177 T CB 0.724 69.526 68.868 -0.110 0.000 1.001 177 T HN 0.676 nan 8.240 nan 0.000 0.531 178 H N 0.506 119.564 119.070 -0.020 0.000 2.560 178 H HA 0.093 4.649 4.556 -0.000 0.000 0.283 178 H C 0.799 176.098 175.328 -0.048 0.000 1.028 178 H CA 0.593 56.624 56.048 -0.028 0.000 1.221 178 H CB -0.186 29.557 29.762 -0.033 0.000 1.363 178 H HN 0.662 nan 8.280 nan 0.000 0.594 179 K N 0.387 120.522 120.400 -0.442 0.000 2.446 179 K HA 0.291 4.610 4.320 -0.000 0.000 0.203 179 K C -0.125 176.415 176.600 -0.099 0.000 1.027 179 K CA -0.086 55.997 56.287 -0.340 0.000 1.166 179 K CB 0.482 32.646 32.500 -0.560 0.000 0.869 179 K HN 0.221 nan 8.250 nan 0.000 0.504 180 M N 0.863 120.433 119.600 -0.050 0.000 2.572 180 M HA 0.479 4.959 4.480 -0.000 0.000 0.299 180 M C -1.275 175.035 176.300 0.018 0.000 1.205 180 M CA -0.781 54.525 55.300 0.010 0.000 0.876 180 M CB 2.714 35.328 32.600 0.022 0.000 1.728 180 M HN -0.040 nan 8.290 nan 0.000 0.458 181 I N 1.013 121.601 120.570 0.031 0.000 2.619 181 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 181 I C -1.458 174.682 176.117 0.038 0.000 1.100 181 I CA -0.406 60.906 61.300 0.021 0.000 1.043 181 I CB 1.416 39.422 38.000 0.010 0.000 1.239 181 I HN 0.798 nan 8.210 nan 0.000 0.420 182 c N 5.193 123.793 118.600 -0.001 0.000 2.630 182 c HA 1.034 5.603 4.570 -0.000 0.000 0.346 182 c C -0.063 174.004 174.090 -0.039 0.000 1.245 182 c CA -0.480 55.861 56.329 0.020 0.000 1.804 182 c CB 1.120 43.616 42.510 -0.024 0.000 2.279 182 c HN 0.873 nan 8.230 nan 0.000 0.498 183 A N 0.203 123.019 122.820 -0.006 0.000 2.555 183 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 183 A C -1.916 175.629 177.584 -0.065 0.000 1.060 183 A CA -0.395 51.577 52.037 -0.107 0.000 0.710 183 A CB 0.481 19.329 19.000 -0.254 0.000 1.282 183 A HN 0.736 nan 8.150 nan 0.000 0.399 184 Y N 1.075 121.359 120.300 -0.026 0.000 2.342 184 Y HA 0.494 5.043 4.550 -0.000 0.000 0.334 184 Y C 1.600 177.485 175.900 -0.024 0.000 1.067 184 Y CA -0.339 57.743 58.100 -0.029 0.000 1.128 184 Y CB 1.688 40.128 38.460 -0.033 0.000 1.200 184 Y HN 0.937 nan 8.280 nan 0.000 0.464 185 R N 1.944 122.513 120.500 0.116 0.000 2.117 185 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 185 R C 1.381 177.714 176.300 0.055 0.000 1.143 185 R CA 2.282 58.416 56.100 0.057 0.000 0.968 185 R CB -0.111 30.213 30.300 0.040 0.000 0.863 185 R HN 0.786 nan 8.270 nan 0.000 0.444 186 E N -0.296 119.951 120.200 0.077 0.000 2.463 186 E HA 0.133 4.482 4.350 -0.000 0.000 0.193 186 E C 0.275 176.898 176.600 0.039 0.000 1.041 186 E CA 0.490 56.913 56.400 0.038 0.000 0.879 186 E CB -0.310 29.398 29.700 0.014 0.000 0.997 186 E HN 0.360 nan 8.360 nan 0.000 0.478 187 G N 2.190 111.044 108.800 0.090 0.000 2.825 187 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.686 187 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.686 187 G C -0.687 174.237 174.900 0.040 0.000 1.362 187 G CA -0.015 45.137 45.100 0.086 0.000 0.975 187 G HN 0.294 nan 8.290 nan 0.000 0.594 188 K N 0.326 120.764 120.400 0.063 0.000 6.613 188 K HA -0.030 4.290 4.320 -0.000 0.000 0.610 188 K C -0.076 176.603 176.600 0.132 0.000 2.531 188 K CA 1.931 58.278 56.287 0.100 0.000 1.926 188 K CB -0.024 32.560 32.500 0.140 0.000 1.900 188 K HN 1.266 nan 8.250 nan 0.000 0.273 189 D N -0.648 119.805 120.400 0.088 0.000 2.807 189 D HA 0.499 5.139 4.640 -0.000 0.000 0.279 189 D C -1.645 174.690 176.300 0.057 0.000 1.247 189 D CA 0.208 54.256 54.000 0.080 0.000 0.749 189 D CB 0.829 41.668 40.800 0.066 0.000 1.264 189 D HN 0.520 nan 8.370 nan 0.000 0.421 190 A N 0.024 122.867 122.820 0.039 0.000 2.272 190 A HA 0.732 5.052 4.320 -0.000 0.000 0.275 190 A C 0.086 177.671 177.584 0.001 0.000 1.096 190 A CA -0.044 51.998 52.037 0.008 0.000 0.822 190 A CB 0.662 19.632 19.000 -0.051 0.000 1.088 190 A HN 0.744 nan 8.150 nan 0.000 0.495 191 c N -0.497 118.110 118.600 0.012 0.000 3.292 191 c HA 0.566 5.136 4.570 -0.000 0.000 0.369 191 c C -0.125 173.938 174.090 -0.045 0.000 1.664 191 c CA -0.845 55.493 56.329 0.015 0.000 1.204 191 c CB 0.911 43.477 42.510 0.094 0.000 1.978 191 c HN 1.017 nan 8.230 nan 0.000 0.435 192 K N 0.566 120.865 120.400 -0.168 0.000 2.466 192 K HA 0.360 4.680 4.320 -0.000 0.000 0.278 192 K C 0.982 177.363 176.600 -0.364 0.000 1.048 192 K CA 1.772 57.819 56.287 -0.399 0.000 1.088 192 K CB -0.260 31.721 32.500 -0.865 0.000 0.884 192 K HN 1.367 nan 8.250 nan 0.000 0.478 193 G N 3.729 112.463 108.800 -0.109 0.000 2.278 193 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.210 193 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.210 193 G C 0.411 175.477 174.900 0.277 0.000 1.000 193 G CA 0.142 45.316 45.100 0.124 0.000 0.635 193 G HN 0.730 nan 8.290 nan 0.000 0.495 194 D N 1.210 121.695 120.400 0.141 0.000 2.350 194 D HA 0.219 4.859 4.640 -0.000 0.000 0.213 194 D C 1.353 177.717 176.300 0.107 0.000 1.031 194 D CA 0.649 54.729 54.000 0.133 0.000 0.861 194 D CB 0.231 41.063 40.800 0.053 0.000 0.926 194 D HN 0.363 nan 8.370 nan 0.000 0.520 195 S N -0.451 115.306 115.700 0.094 0.000 2.554 195 S HA 0.263 4.733 4.470 -0.000 0.000 0.290 195 S C 1.645 176.274 174.600 0.048 0.000 1.309 195 S CA 0.817 59.074 58.200 0.094 0.000 1.047 195 S CB 0.890 64.207 63.200 0.194 0.000 0.828 195 S HN 0.468 nan 8.310 nan 0.000 0.509 196 G N 1.506 110.321 108.800 0.024 0.000 2.267 196 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 196 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 196 G C 0.596 175.547 174.900 0.085 0.000 0.998 196 G CA 0.371 45.484 45.100 0.021 0.000 0.620 196 G HN 1.151 nan 8.290 nan 0.000 0.529 197 G N -0.500 108.361 108.800 0.101 0.000 2.518 197 G HA2 0.573 4.533 3.960 -0.000 0.000 0.284 197 G HA3 0.573 4.533 3.960 -0.000 0.000 0.284 197 G C 0.311 175.287 174.900 0.127 0.000 1.362 197 G CA 1.332 46.500 45.100 0.113 0.000 1.065 197 G HN 1.584 nan 8.290 nan 0.000 0.561 202 V N 1.295 121.167 119.914 -0.070 0.000 3.129 202 V HA -0.254 3.866 4.120 -0.000 0.000 0.240 202 V C 0.045 176.079 176.094 -0.100 0.000 1.932 202 V CA 1.313 63.598 62.300 -0.025 0.000 1.750 202 V CB 0.086 31.950 31.823 0.068 0.000 0.873 202 V HN 0.586 nan 8.190 nan 0.000 0.471 203 W N 4.201 125.466 121.300 -0.057 0.000 2.316 203 W HA 0.620 5.280 4.660 -0.000 0.000 0.311 203 W C 0.325 176.625 176.519 -0.365 0.000 1.217 203 W CA -0.050 57.226 57.345 -0.115 0.000 1.199 203 W CB 0.611 29.934 29.460 -0.229 0.000 1.202 203 W HN 0.644 nan 8.180 nan 0.000 0.528 210 V N 2.018 121.848 119.914 -0.140 0.000 2.302 210 V HA 0.446 4.566 4.120 -0.000 0.000 0.243 210 V C 1.282 177.331 176.094 -0.075 0.000 1.036 210 V CA 1.570 63.755 62.300 -0.191 0.000 1.020 210 V CB -0.226 31.360 31.823 -0.394 0.000 0.657 210 V HN 0.783 nan 8.190 nan 0.000 0.453 211 G N -1.077 107.684 108.800 -0.064 0.000 2.658 211 G HA2 0.698 4.658 3.960 -0.000 0.000 0.292 211 G HA3 0.698 4.658 3.960 -0.000 0.000 0.292 211 G C -1.440 173.547 174.900 0.145 0.000 1.320 211 G CA -0.644 44.481 45.100 0.042 0.000 0.933 211 G HN 0.114 nan 8.290 nan 0.000 0.476 212 I N 1.181 121.870 120.570 0.198 0.000 2.382 212 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 212 I C 0.234 176.440 176.117 0.149 0.000 1.002 212 I CA -0.572 60.822 61.300 0.157 0.000 1.135 212 I CB 1.889 39.924 38.000 0.059 0.000 1.288 212 I HN 0.291 nan 8.210 nan 0.000 0.448 213 T N 3.991 118.624 114.554 0.132 0.000 2.709 213 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 213 T C 0.891 175.521 174.700 -0.116 0.000 1.008 213 T CA 0.634 62.623 62.100 -0.185 0.000 1.194 213 T CB 0.592 69.412 68.868 -0.081 0.000 0.986 213 T HN 0.778 nan 8.240 nan 0.000 0.508 214 S N 3.458 119.015 115.700 -0.239 0.000 3.142 214 S HA 0.447 4.917 4.470 -0.000 0.000 0.223 214 S C -0.399 174.242 174.600 0.069 0.000 0.939 214 S CA -0.352 57.869 58.200 0.036 0.000 0.826 214 S CB 0.407 63.682 63.200 0.125 0.000 0.823 214 S HN 0.865 nan 8.310 nan 0.000 0.612 215 W N -0.137 120.996 121.300 -0.278 0.000 2.923 215 W HA 0.661 5.321 4.660 -0.000 0.000 0.373 215 W C -0.535 175.827 176.519 -0.262 0.000 1.205 215 W CA -0.540 56.646 57.345 -0.266 0.000 1.180 215 W CB 0.343 29.640 29.460 -0.272 0.000 1.477 215 W HN 0.598 nan 8.180 nan 0.000 0.581 216 G N 0.425 109.240 108.800 0.026 0.000 2.489 216 G HA2 0.366 4.326 3.960 -0.000 0.000 0.291 216 G HA3 0.366 4.326 3.960 -0.000 0.000 0.291 216 G C -2.212 172.823 174.900 0.224 0.000 1.487 216 G CA -0.936 44.122 45.100 -0.070 0.000 0.795 216 G HN 0.458 nan 8.290 nan 0.000 0.513 217 E N 0.406 120.795 120.200 0.315 0.000 2.105 217 E HA 0.533 4.883 4.350 -0.000 0.000 0.285 217 E C 1.102 177.787 176.600 0.143 0.000 1.055 217 E CA 1.491 58.054 56.400 0.272 0.000 0.843 217 E CB 0.373 30.247 29.700 0.291 0.000 1.067 217 E HN 1.855 nan 8.360 nan 0.000 0.398 218 G N 3.328 112.196 108.800 0.114 0.000 2.556 218 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.283 218 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.283 218 G C -0.527 174.415 174.900 0.070 0.000 1.177 218 G CA -0.119 45.030 45.100 0.082 0.000 0.978 218 G HN 0.864 nan 8.290 nan 0.000 0.554 219 c N -0.266 118.371 118.600 0.062 0.000 2.947 219 c HA 0.781 5.351 4.570 -0.000 0.000 0.401 219 c C 0.897 175.017 174.090 0.051 0.000 1.019 219 c CA 0.793 57.155 56.329 0.055 0.000 1.230 219 c CB 0.480 43.032 42.510 0.071 0.000 1.644 219 c HN 2.687 nan 8.230 nan 0.000 0.523 220 A N 2.937 125.786 122.820 0.048 0.000 2.832 220 A HA -0.210 4.109 4.320 -0.000 0.000 0.280 220 A C 0.280 177.889 177.584 0.041 0.000 1.464 220 A CA 1.205 53.273 52.037 0.052 0.000 0.804 220 A CB -1.651 17.379 19.000 0.050 0.000 1.020 220 A HN 0.875 nan 8.150 nan 0.000 0.563 221 Q N -0.551 119.269 119.800 0.034 0.000 2.312 221 Q HA 0.404 4.744 4.340 -0.000 0.000 0.236 221 Q C 0.777 176.784 176.000 0.012 0.000 0.965 221 Q CA -0.350 55.464 55.803 0.019 0.000 0.894 221 Q CB 0.789 29.534 28.738 0.011 0.000 1.225 221 Q HN 0.796 nan 8.270 nan 0.000 0.478 222 R N 0.522 121.025 120.500 0.005 0.000 2.590 222 R HA 0.020 4.360 4.340 -0.000 0.000 0.274 222 R C -0.517 175.771 176.300 -0.020 0.000 1.061 222 R CA 0.040 56.143 56.100 0.004 0.000 1.081 222 R CB 0.257 30.558 30.300 0.001 0.000 0.984 222 R HN 0.719 nan 8.270 nan 0.000 0.448 223 E N 0.463 120.651 120.200 -0.019 0.000 2.586 223 E HA -0.209 4.141 4.350 -0.000 0.000 0.259 223 E C -0.731 175.799 176.600 -0.116 0.000 1.107 223 E CA 0.594 56.962 56.400 -0.052 0.000 0.754 223 E CB -0.513 29.154 29.700 -0.055 0.000 1.335 223 E HN 0.570 nan 8.360 nan 0.000 0.411 224 R N -0.008 120.440 120.500 -0.087 0.000 2.653 224 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 224 R C -2.504 173.806 176.300 0.017 0.000 1.603 224 R CA -1.635 54.386 56.100 -0.132 0.000 1.671 224 R CB 0.635 30.876 30.300 -0.098 0.000 1.300 224 R HN 0.104 nan 8.270 nan 0.000 0.668 225 P HA -0.024 nan 4.420 nan 0.000 0.267 225 P C 0.483 177.812 177.300 0.047 0.000 1.201 225 P CA 0.123 63.258 63.100 0.060 0.000 0.775 225 P CB 0.838 32.565 31.700 0.044 0.000 0.854 226 G N 0.566 109.375 108.800 0.015 0.000 2.503 226 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 226 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 226 G C -0.599 174.138 174.900 -0.271 0.000 1.214 226 G CA -0.497 44.518 45.100 -0.141 0.000 0.839 226 G HN 0.364 nan 8.290 nan 0.000 0.559 227 V N 1.518 120.970 119.914 -0.769 0.000 2.435 227 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 227 V C -0.944 174.728 176.094 -0.703 0.000 1.030 227 V CA -0.660 61.139 62.300 -0.834 0.000 0.881 227 V CB 0.698 31.410 31.823 -1.851 0.000 0.983 227 V HN 0.605 nan 8.190 nan 0.000 0.445 228 Y N 0.573 120.708 120.300 -0.275 0.000 2.545 228 Y HA 0.510 5.060 4.550 -0.000 0.000 0.348 228 Y C 0.672 176.532 175.900 -0.068 0.000 1.002 228 Y CA -1.114 56.907 58.100 -0.132 0.000 1.039 228 Y CB 1.728 40.130 38.460 -0.097 0.000 1.271 228 Y HN 0.506 nan 8.280 nan 0.000 0.467 229 T N 2.109 116.733 114.554 0.116 0.000 2.799 229 T HA 0.003 4.353 4.350 -0.000 0.000 0.296 229 T C 0.254 175.024 174.700 0.116 0.000 0.947 229 T CA -0.366 61.775 62.100 0.068 0.000 1.141 229 T CB -0.157 68.677 68.868 -0.057 0.000 0.891 229 T HN 0.398 nan 8.240 nan 0.000 0.533 230 N N 3.980 122.766 118.700 0.144 0.000 2.498 230 N HA 0.002 4.742 4.740 -0.000 0.000 0.277 230 N C 1.251 176.892 175.510 0.219 0.000 1.208 230 N CA -0.192 52.936 53.050 0.130 0.000 1.029 230 N CB -0.079 38.452 38.487 0.074 0.000 1.403 230 N HN 0.361 nan 8.380 nan 0.000 0.500 231 V N 3.240 123.262 119.914 0.179 0.000 2.370 231 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 231 V C 2.290 178.514 176.094 0.216 0.000 1.068 231 V CA 1.578 64.010 62.300 0.221 0.000 1.061 231 V CB -0.537 31.357 31.823 0.118 0.000 0.656 231 V HN 0.550 nan 8.190 nan 0.000 0.455 232 V N 0.024 120.019 119.914 0.135 0.000 2.469 232 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 232 V C 2.302 178.436 176.094 0.067 0.000 1.064 232 V CA 1.963 64.325 62.300 0.104 0.000 1.066 232 V CB -0.388 31.489 31.823 0.090 0.000 0.667 232 V HN 0.598 nan 8.190 nan 0.000 0.461 233 E N -1.046 119.159 120.200 0.009 0.000 2.511 233 E HA -0.048 4.301 4.350 -0.000 0.000 0.196 233 E C 0.677 177.028 176.600 -0.416 0.000 1.066 233 E CA 0.576 56.852 56.400 -0.207 0.000 0.871 233 E CB 0.048 29.535 29.700 -0.356 0.000 0.863 233 E HN 0.867 nan 8.360 nan 0.000 0.520 234 Y N -1.294 119.063 120.300 0.095 0.000 2.563 234 Y HA -0.004 4.546 4.550 -0.000 0.000 0.250 234 Y C 1.949 177.987 175.900 0.230 0.000 1.126 234 Y CA -0.193 58.019 58.100 0.187 0.000 1.231 234 Y CB 0.124 38.688 38.460 0.174 0.000 1.288 234 Y HN -0.100 nan 8.280 nan 0.000 0.537 235 V N -1.930 118.126 119.914 0.237 0.000 2.282 235 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 235 V C 1.712 177.889 176.094 0.139 0.000 1.057 235 V CA 2.446 64.843 62.300 0.162 0.000 1.032 235 V CB -0.350 31.533 31.823 0.101 0.000 0.645 235 V HN 0.167 nan 8.190 nan 0.000 0.447 236 D N -0.802 119.683 120.400 0.141 0.000 2.144 236 D HA -0.177 4.462 4.640 -0.000 0.000 0.199 236 D C 1.605 177.989 176.300 0.140 0.000 0.984 236 D CA 1.772 55.839 54.000 0.112 0.000 0.834 236 D CB -0.414 40.450 40.800 0.107 0.000 0.955 236 D HN 0.782 nan 8.370 nan 0.000 0.465 237 W N 1.376 122.716 121.300 0.068 0.000 2.381 237 W HA -0.059 4.601 4.660 -0.000 0.000 0.301 237 W C 1.994 178.500 176.519 -0.022 0.000 1.205 237 W CA 1.036 58.415 57.345 0.057 0.000 1.285 237 W CB -0.366 29.214 29.460 0.201 0.000 1.133 237 W HN -0.122 nan 8.180 nan 0.000 0.521 238 I N 0.648 121.226 120.570 0.013 0.000 2.286 238 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 238 I C 2.493 178.371 176.117 -0.398 0.000 1.115 238 I CA 1.608 62.734 61.300 -0.290 0.000 1.392 238 I CB -0.857 37.122 38.000 -0.035 0.000 1.065 238 I HN 0.145 nan 8.210 nan 0.000 0.418 239 L N 0.873 121.965 121.223 -0.219 0.000 2.056 239 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 239 L C 2.533 179.255 176.870 -0.248 0.000 1.078 239 L CA 1.795 56.513 54.840 -0.203 0.000 0.749 239 L CB -0.437 41.566 42.059 -0.094 0.000 0.901 239 L HN 0.223 nan 8.230 nan 0.000 0.433 240 E N -0.206 119.848 120.200 -0.243 0.000 2.085 240 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 240 E C 1.746 178.141 176.600 -0.341 0.000 0.994 240 E CA 1.256 57.514 56.400 -0.237 0.000 0.801 240 E CB 0.066 29.655 29.700 -0.184 0.000 0.743 240 E HN 0.357 nan 8.360 nan 0.000 0.453 241 K N -0.166 119.885 120.400 -0.581 0.000 2.365 241 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 241 K C 2.039 178.289 176.600 -0.583 0.000 1.042 241 K CA 1.308 57.224 56.287 -0.618 0.000 0.987 241 K CB 0.243 32.141 32.500 -1.002 0.000 0.779 241 K HN 0.354 nan 8.250 nan 0.000 0.484 242 T N -1.245 112.900 114.554 -0.682 0.000 3.081 242 T HA 0.053 4.403 4.350 -0.000 0.000 0.255 242 T C 1.408 176.010 174.700 -0.163 0.000 1.113 242 T CA 0.294 61.926 62.100 -0.779 0.000 1.082 242 T CB 0.171 68.416 68.868 -1.037 0.000 0.939 242 T HN 0.057 nan 8.240 nan 0.000 0.506 243 Q N 1.021 120.734 119.800 -0.145 0.000 2.280 243 Q HA 0.539 4.879 4.340 -0.000 0.000 0.201 243 Q C 1.112 177.109 176.000 -0.005 0.000 0.890 243 Q CA 0.272 56.052 55.803 -0.037 0.000 0.947 243 Q CB 0.050 28.752 28.738 -0.060 0.000 1.081 243 Q HN 0.697 nan 8.270 nan 0.000 0.502 244 A N 0.000 122.818 122.820 -0.003 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.047 52.037 0.017 0.000 0.836 244 A CB 0.000 19.035 19.000 0.059 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486