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 2wo1_1_B DATA FIRST_RESID 29 DATA SEQUENCE GEVTLLDSRS VQGELGWIAS PLEGGWEEVS IMDEKNTPIR TYQVcNVMEP DATA SEQUENCE SQNNWLRTDW ITREGAQRVY IEIKFTLRDc NSLPGVMGTc KETFNLYYYE DATA SEQUENCE SDNDKERFIR ENQFVKIDTI AADESFTQVD IGDRIMKLNT EIRDVGPLSK DATA SEQUENCE KGFYLAFQDV GAcIALVSVR VFYKRT 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 29 G C 0.000 174.838 174.900 -0.104 0.000 0.946 29 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 30 E N 0.228 120.337 120.200 -0.152 0.000 2.183 30 E HA 0.593 4.943 4.350 -0.000 0.000 0.271 30 E C -0.800 175.674 176.600 -0.210 0.000 0.919 30 E CA -0.914 55.382 56.400 -0.174 0.000 0.781 30 E CB 3.109 32.595 29.700 -0.357 0.000 1.140 30 E HN 0.009 nan 8.360 nan 0.000 0.402 31 V N 2.619 122.351 119.914 -0.303 0.000 2.384 31 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 31 V C -0.127 175.910 176.094 -0.096 0.000 1.020 31 V CA -0.711 61.389 62.300 -0.334 0.000 0.850 31 V CB 1.647 33.028 31.823 -0.736 0.000 0.987 31 V HN 0.693 nan 8.190 nan 0.000 0.436 32 T N 6.501 121.059 114.554 0.008 0.000 2.743 32 T HA 0.435 4.785 4.350 -0.000 0.000 0.293 32 T C 1.095 175.878 174.700 0.138 0.000 0.945 32 T CA -0.150 62.021 62.100 0.119 0.000 1.030 32 T CB 1.032 69.941 68.868 0.068 0.000 0.912 32 T HN 0.444 nan 8.240 nan 0.000 0.483 33 L N 3.130 124.468 121.223 0.192 0.000 2.298 33 L HA 0.473 4.813 4.340 -0.000 0.000 0.209 33 L C 0.454 177.371 176.870 0.078 0.000 1.084 33 L CA 0.476 55.397 54.840 0.134 0.000 0.816 33 L CB 0.181 42.332 42.059 0.153 0.000 0.967 33 L HN 0.397 nan 8.230 nan 0.000 0.460 34 L N -0.414 120.884 121.223 0.125 0.000 2.482 34 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 34 L C -2.108 174.866 176.870 0.173 0.000 0.957 34 L CA -0.519 54.400 54.840 0.131 0.000 0.836 34 L CB 2.555 44.683 42.059 0.116 0.000 1.324 34 L HN -0.185 nan 8.230 nan 0.000 0.406 35 D N 1.084 121.579 120.400 0.157 0.000 2.386 35 D HA 0.237 4.876 4.640 -0.000 0.000 0.247 35 D C 0.800 177.182 176.300 0.137 0.000 1.336 35 D CA 0.184 54.271 54.000 0.144 0.000 0.976 35 D CB 1.644 42.502 40.800 0.097 0.000 1.257 35 D HN 0.486 nan 8.370 nan 0.000 0.570 36 S N 3.374 119.176 115.700 0.170 0.000 2.399 36 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 36 S C 1.785 176.407 174.600 0.038 0.000 1.022 36 S CA 0.615 58.889 58.200 0.123 0.000 0.983 36 S CB -0.083 63.202 63.200 0.142 0.000 0.803 36 S HN 0.483 nan 8.310 nan 0.000 0.480 37 R N 1.241 121.769 120.500 0.046 0.000 2.096 37 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 37 R C 2.559 178.867 176.300 0.014 0.000 1.127 37 R CA 1.531 57.643 56.100 0.019 0.000 0.968 37 R CB -0.561 29.754 30.300 0.025 0.000 0.861 37 R HN 0.453 nan 8.270 nan 0.000 0.440 38 S N 0.278 115.996 115.700 0.030 0.000 2.447 38 S HA -0.018 4.451 4.470 -0.000 0.000 0.233 38 S C 0.785 175.398 174.600 0.022 0.000 1.006 38 S CA 0.424 58.640 58.200 0.027 0.000 0.957 38 S CB 0.113 63.337 63.200 0.039 0.000 0.773 38 S HN -0.009 nan 8.310 nan 0.000 0.507 39 V N 3.105 123.032 119.914 0.021 0.000 2.555 39 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 39 V C 0.204 176.291 176.094 -0.011 0.000 1.044 39 V CA -0.152 62.156 62.300 0.013 0.000 1.026 39 V CB 0.879 32.711 31.823 0.015 0.000 0.981 39 V HN 0.360 nan 8.190 nan 0.000 0.480 40 Q N 2.811 122.607 119.800 -0.005 0.000 2.274 40 Q HA 0.671 5.011 4.340 -0.000 0.000 0.260 40 Q C 0.634 176.623 176.000 -0.018 0.000 0.974 40 Q CA 0.246 56.040 55.803 -0.015 0.000 0.876 40 Q CB 2.240 30.974 28.738 -0.007 0.000 1.297 40 Q HN 1.063 nan 8.270 nan 0.000 0.446 41 G N 2.214 110.996 108.800 -0.030 0.000 2.501 41 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 41 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 41 G C -0.985 173.884 174.900 -0.052 0.000 1.158 41 G CA -0.696 44.387 45.100 -0.029 0.000 1.079 41 G HN 0.551 nan 8.290 nan 0.000 0.586 42 E N 0.235 120.409 120.200 -0.043 0.000 2.179 42 E HA 0.584 4.933 4.350 -0.000 0.000 0.275 42 E C 1.182 177.745 176.600 -0.062 0.000 0.945 42 E CA -0.652 55.709 56.400 -0.065 0.000 0.792 42 E CB 1.962 31.642 29.700 -0.034 0.000 1.125 42 E HN 0.387 nan 8.360 nan 0.000 0.397 43 L N 1.857 122.996 121.223 -0.140 0.000 2.093 43 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 43 L C 1.483 178.354 176.870 0.002 0.000 1.085 43 L CA 1.068 55.789 54.840 -0.199 0.000 0.755 43 L CB -0.269 41.395 42.059 -0.658 0.000 0.904 43 L HN 0.969 nan 8.230 nan 0.000 0.435 44 G N -1.313 107.533 108.800 0.076 0.000 2.225 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 44 G C -0.077 175.028 174.900 0.341 0.000 1.024 44 G CA -0.241 44.975 45.100 0.193 0.000 0.784 44 G HN 0.119 nan 8.290 nan 0.000 0.507 45 W N -0.618 120.820 121.300 0.230 0.000 2.123 45 W HA 0.492 5.152 4.660 -0.001 0.000 0.351 45 W C 0.813 177.393 176.519 0.102 0.000 1.292 45 W CA -1.197 56.221 57.345 0.122 0.000 1.263 45 W CB 0.120 29.562 29.460 -0.030 0.000 1.165 45 W HN 0.016 nan 8.180 nan 0.000 0.590 46 I N 2.613 123.347 120.570 0.274 0.000 2.325 46 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 46 I C 0.472 176.675 176.117 0.144 0.000 1.019 46 I CA -0.984 60.426 61.300 0.184 0.000 1.302 46 I CB -0.348 37.726 38.000 0.123 0.000 1.401 46 I HN 0.297 nan 8.210 nan 0.000 0.485 47 A N 4.961 127.895 122.820 0.189 0.000 2.325 47 A HA 0.709 5.029 4.320 -0.000 0.000 0.333 47 A C -0.167 177.549 177.584 0.220 0.000 1.155 47 A CA -0.505 51.664 52.037 0.220 0.000 0.814 47 A CB 1.378 20.556 19.000 0.295 0.000 1.206 47 A HN 0.619 nan 8.150 nan 0.000 0.482 48 S N 2.514 118.367 115.700 0.256 0.000 2.779 48 S HA 0.642 5.111 4.470 -0.000 0.000 0.293 48 S C -3.009 171.756 174.600 0.276 0.000 1.150 48 S CA -1.248 57.090 58.200 0.230 0.000 1.057 48 S CB 0.998 64.296 63.200 0.162 0.000 1.021 48 S HN 0.440 nan 8.310 nan 0.000 0.485 49 P HA 0.207 nan 4.420 nan 0.000 0.272 49 P C 0.798 178.206 177.300 0.181 0.000 1.230 49 P CA -0.369 62.831 63.100 0.166 0.000 0.788 49 P CB 0.524 32.299 31.700 0.125 0.000 0.949 50 L N -0.185 121.131 121.223 0.154 0.000 2.201 50 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 50 L C 0.632 177.591 176.870 0.149 0.000 1.105 50 L CA 1.639 56.573 54.840 0.157 0.000 0.775 50 L CB -0.261 41.875 42.059 0.128 0.000 0.913 50 L HN 0.463 nan 8.230 nan 0.000 0.440 51 E N -2.219 118.055 120.200 0.122 0.000 2.367 51 E HA 0.516 4.866 4.350 -0.000 0.000 0.273 51 E C 0.350 177.003 176.600 0.088 0.000 0.903 51 E CA 0.131 56.593 56.400 0.104 0.000 0.764 51 E CB 1.848 31.595 29.700 0.078 0.000 1.252 51 E HN 0.003 nan 8.360 nan 0.000 0.446 52 G N 0.671 109.516 108.800 0.075 0.000 2.225 52 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 52 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 52 G C 0.646 175.564 174.900 0.030 0.000 0.988 52 G CA 0.326 45.453 45.100 0.045 0.000 0.625 52 G HN 0.797 nan 8.290 nan 0.000 0.527 53 G N -0.719 108.118 108.800 0.062 0.000 3.434 53 G HA2 0.454 4.414 3.960 -0.000 0.000 0.192 53 G HA3 0.454 4.414 3.960 -0.000 0.000 0.192 53 G C -0.033 174.887 174.900 0.033 0.000 1.704 53 G CA -0.383 44.725 45.100 0.013 0.000 0.936 53 G HN 0.322 nan 8.290 nan 0.000 0.623 54 W N 1.868 123.235 121.300 0.113 0.000 2.251 54 W HA 0.446 5.105 4.660 -0.000 0.000 0.327 54 W C 0.248 176.913 176.519 0.243 0.000 1.361 54 W CA 0.115 57.559 57.345 0.165 0.000 1.234 54 W CB 0.566 30.112 29.460 0.144 0.000 1.212 54 W HN 0.126 nan 8.180 nan 0.000 0.557 55 E N 2.108 122.612 120.200 0.506 0.000 2.314 55 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 55 E C -1.272 175.383 176.600 0.091 0.000 0.884 55 E CA -1.118 55.456 56.400 0.290 0.000 0.753 55 E CB 2.161 31.942 29.700 0.135 0.000 1.213 55 E HN 0.453 nan 8.360 nan 0.000 0.432 56 E N 1.741 121.813 120.200 -0.215 0.000 2.223 56 E HA 0.278 4.627 4.350 -0.000 0.000 0.282 56 E C -1.027 175.400 176.600 -0.288 0.000 1.046 56 E CA -0.344 55.664 56.400 -0.653 0.000 0.857 56 E CB 0.905 30.178 29.700 -0.712 0.000 1.055 56 E HN 0.088 nan 8.360 nan 0.000 0.409 57 V N 3.708 123.472 119.914 -0.250 0.000 2.448 57 V HA 0.261 4.380 4.120 -0.000 0.000 0.295 57 V C -0.470 175.544 176.094 -0.134 0.000 1.025 57 V CA -0.730 61.491 62.300 -0.131 0.000 0.859 57 V CB 1.903 33.684 31.823 -0.069 0.000 0.988 57 V HN 0.594 nan 8.190 nan 0.000 0.431 58 S N 5.935 121.574 115.700 -0.103 0.000 2.601 58 S HA 0.535 5.005 4.470 -0.000 0.000 0.312 58 S C -0.321 174.245 174.600 -0.056 0.000 1.107 58 S CA -0.430 57.719 58.200 -0.085 0.000 1.129 58 S CB 0.468 63.617 63.200 -0.085 0.000 0.982 58 S HN 0.474 nan 8.310 nan 0.000 0.469 59 I N 3.449 123.990 120.570 -0.047 0.000 2.301 59 I HA 0.218 4.387 4.170 -0.000 0.000 0.292 59 I C 0.285 176.384 176.117 -0.030 0.000 1.046 59 I CA -0.153 61.127 61.300 -0.033 0.000 1.282 59 I CB 0.557 38.541 38.000 -0.026 0.000 1.409 59 I HN 0.640 nan 8.210 nan 0.000 0.484 60 M N 6.463 126.047 119.600 -0.026 0.000 3.011 60 M HA 0.134 4.614 4.480 -0.000 0.000 0.292 60 M C -1.038 175.251 176.300 -0.018 0.000 1.440 60 M CA 0.517 55.803 55.300 -0.023 0.000 1.552 60 M CB -0.383 32.205 32.600 -0.021 0.000 1.187 60 M HN 0.386 nan 8.290 nan 0.000 0.520 61 D N 2.695 123.085 120.400 -0.017 0.000 2.419 61 D HA 0.243 4.883 4.640 -0.000 0.000 0.219 61 D C -1.041 175.251 176.300 -0.013 0.000 1.349 61 D CA 0.001 53.992 54.000 -0.014 0.000 0.964 61 D CB 0.911 41.704 40.800 -0.012 0.000 1.463 61 D HN 0.644 nan 8.370 nan 0.000 0.573 62 E N 2.769 122.962 120.200 -0.012 0.000 3.279 62 E HA 0.036 4.386 4.350 -0.000 0.000 0.132 62 E C -0.703 175.891 176.600 -0.009 0.000 0.907 62 E CA -0.086 56.307 56.400 -0.010 0.000 1.491 62 E CB 0.398 30.091 29.700 -0.012 0.000 1.021 62 E HN 0.478 nan 8.360 nan 0.000 0.390 63 K N 1.355 121.749 120.400 -0.009 0.000 3.239 63 K HA -0.151 4.169 4.320 -0.000 0.000 0.266 63 K C -0.137 176.458 176.600 -0.009 0.000 1.217 63 K CA 0.741 57.024 56.287 -0.008 0.000 0.797 63 K CB -1.285 31.211 32.500 -0.007 0.000 1.377 63 K HN 0.344 nan 8.250 nan 0.000 0.518 64 N N -0.627 118.067 118.700 -0.009 0.000 2.800 64 N HA -0.124 4.616 4.740 -0.000 0.000 0.250 64 N C -1.220 174.283 175.510 -0.012 0.000 1.078 64 N CA 1.868 54.911 53.050 -0.010 0.000 0.804 64 N CB -0.733 37.749 38.487 -0.009 0.000 1.135 64 N HN 0.484 nan 8.380 nan 0.000 0.565 65 T N 1.619 116.165 114.554 -0.013 0.000 2.824 65 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 65 T C -2.547 172.141 174.700 -0.020 0.000 0.995 65 T CA -1.072 61.018 62.100 -0.016 0.000 1.009 65 T CB 2.231 71.091 68.868 -0.014 0.000 0.955 65 T HN 0.011 nan 8.240 nan 0.000 0.452 66 P HA 0.281 nan 4.420 nan 0.000 0.271 66 P C -0.899 176.380 177.300 -0.035 0.000 1.218 66 P CA -0.361 62.720 63.100 -0.032 0.000 0.780 66 P CB 0.687 32.364 31.700 -0.038 0.000 0.901 67 I N 3.078 123.625 120.570 -0.039 0.000 2.411 67 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 67 I C 0.754 176.836 176.117 -0.059 0.000 1.012 67 I CA -0.603 60.673 61.300 -0.040 0.000 1.119 67 I CB 1.448 39.431 38.000 -0.028 0.000 1.261 67 I HN 0.330 nan 8.210 nan 0.000 0.448 68 R N 5.241 125.696 120.500 -0.076 0.000 2.346 68 R HA 0.647 4.987 4.340 -0.000 0.000 0.311 68 R C -0.628 175.601 176.300 -0.118 0.000 0.983 68 R CA -0.054 55.974 56.100 -0.120 0.000 0.880 68 R CB 1.430 31.641 30.300 -0.148 0.000 1.100 68 R HN 0.808 nan 8.270 nan 0.000 0.453 69 T N 0.200 114.668 114.554 -0.143 0.000 2.883 69 T HA 0.368 4.717 4.350 -0.000 0.000 0.296 69 T C -1.103 173.506 174.700 -0.151 0.000 1.117 69 T CA -0.660 61.387 62.100 -0.088 0.000 1.006 69 T CB 1.263 70.122 68.868 -0.016 0.000 1.191 69 T HN 0.454 nan 8.240 nan 0.000 0.508 70 Y N 0.784 121.072 120.300 -0.020 0.000 2.331 70 Y HA 0.543 5.093 4.550 -0.001 0.000 0.338 70 Y C 0.534 176.600 175.900 0.276 0.000 0.992 70 Y CA -0.448 57.706 58.100 0.090 0.000 1.121 70 Y CB 1.863 40.310 38.460 -0.022 0.000 1.184 70 Y HN 0.606 nan 8.280 nan 0.000 0.469 71 Q N 2.588 122.650 119.800 0.436 0.000 2.394 71 Q HA 0.757 5.097 4.340 -0.000 0.000 0.273 71 Q C -1.678 174.371 176.000 0.081 0.000 1.089 71 Q CA -1.147 54.800 55.803 0.240 0.000 0.812 71 Q CB 3.536 32.326 28.738 0.087 0.000 1.353 71 Q HN 0.476 nan 8.270 nan 0.000 0.438 72 V N 0.455 120.228 119.914 -0.236 0.000 3.012 72 V HA 0.580 4.699 4.120 -0.000 0.000 0.307 72 V C -1.810 174.121 176.094 -0.271 0.000 1.166 72 V CA -0.369 61.708 62.300 -0.371 0.000 0.974 72 V CB 2.235 33.552 31.823 -0.842 0.000 1.040 72 V HN 1.000 nan 8.190 nan 0.000 0.428 73 c N 5.639 124.130 118.600 -0.183 0.000 3.104 73 c HA 0.462 5.032 4.570 -0.000 0.000 0.206 73 c C -0.031 174.003 174.090 -0.092 0.000 1.429 73 c CA -0.615 55.643 56.329 -0.118 0.000 1.105 73 c CB -1.081 41.387 42.510 -0.070 0.000 1.904 73 c HN 0.857 nan 8.230 nan 0.000 0.626 74 N N 1.310 119.944 118.700 -0.111 0.000 2.758 74 N HA 0.067 4.807 4.740 -0.000 0.000 0.293 74 N C 1.488 176.964 175.510 -0.056 0.000 1.273 74 N CA 0.246 53.251 53.050 -0.075 0.000 1.022 74 N CB 0.851 39.290 38.487 -0.080 0.000 1.334 74 N HN 0.719 nan 8.380 nan 0.000 0.519 75 V N -2.630 117.255 119.914 -0.048 0.000 3.141 75 V HA 0.043 4.162 4.120 -0.000 0.000 0.265 75 V C 1.394 177.475 176.094 -0.021 0.000 1.126 75 V CA 1.031 63.312 62.300 -0.033 0.000 1.141 75 V CB -0.288 31.518 31.823 -0.027 0.000 0.743 75 V HN 0.168 nan 8.190 nan 0.000 0.492 76 M N 0.147 119.735 119.600 -0.020 0.000 2.371 76 M HA 0.414 4.894 4.480 -0.000 0.000 0.246 76 M C 0.003 176.297 176.300 -0.010 0.000 1.103 76 M CA 0.250 55.543 55.300 -0.013 0.000 1.010 76 M CB -0.217 32.377 32.600 -0.011 0.000 1.457 76 M HN 0.439 nan 8.290 nan 0.000 0.486 77 E N 1.673 121.865 120.200 -0.013 0.000 2.171 77 E HA 0.383 4.732 4.350 -0.000 0.000 0.271 77 E C -2.177 174.420 176.600 -0.005 0.000 0.916 77 E CA -1.676 54.720 56.400 -0.008 0.000 0.774 77 E CB 1.467 31.162 29.700 -0.008 0.000 1.128 77 E HN 0.044 nan 8.360 nan 0.000 0.403 78 P HA 0.102 nan 4.420 nan 0.000 0.276 78 P C -0.617 176.689 177.300 0.010 0.000 1.261 78 P CA -0.448 62.655 63.100 0.005 0.000 0.800 78 P CB 0.724 32.428 31.700 0.007 0.000 1.066 79 S N -2.156 113.553 115.700 0.016 0.000 3.698 79 S HA -0.114 4.356 4.470 -0.000 0.000 0.338 79 S C 0.301 174.920 174.600 0.032 0.000 1.089 79 S CA 0.434 58.650 58.200 0.027 0.000 0.991 79 S CB -1.656 61.561 63.200 0.028 0.000 0.909 79 S HN 0.558 nan 8.310 nan 0.000 0.485 80 Q N 1.253 121.065 119.800 0.021 0.000 2.332 80 Q HA 0.422 4.762 4.340 -0.000 0.000 0.263 80 Q C 0.506 176.534 176.000 0.047 0.000 0.979 80 Q CA 0.295 56.107 55.803 0.015 0.000 0.885 80 Q CB 0.590 29.313 28.738 -0.025 0.000 1.218 80 Q HN 0.505 nan 8.270 nan 0.000 0.405 81 N N 2.738 121.487 118.700 0.082 0.000 2.700 81 N HA 0.070 4.810 4.740 -0.000 0.000 0.242 81 N C -1.659 174.006 175.510 0.258 0.000 1.541 81 N CA -0.170 52.983 53.050 0.171 0.000 0.764 81 N CB 0.338 38.961 38.487 0.226 0.000 1.319 81 N HN 0.302 nan 8.380 nan 0.000 0.518 82 N N 1.320 120.096 118.700 0.127 0.000 2.437 82 N HA 0.255 4.994 4.740 -0.000 0.000 0.259 82 N C -0.959 174.750 175.510 0.333 0.000 0.983 82 N CA -0.044 53.121 53.050 0.191 0.000 0.937 82 N CB 0.705 39.132 38.487 -0.101 0.000 1.122 82 N HN 0.317 nan 8.380 nan 0.000 0.499 83 W N 1.940 123.412 121.300 0.286 0.000 2.551 83 W HA 0.551 5.211 4.660 -0.000 0.000 0.330 83 W C -0.186 176.405 176.519 0.121 0.000 1.063 83 W CA -0.706 56.730 57.345 0.152 0.000 1.222 83 W CB 1.047 30.454 29.460 -0.088 0.000 1.349 83 W HN 0.226 nan 8.180 nan 0.000 0.536 84 L N 4.581 125.803 121.223 -0.001 0.000 2.438 84 L HA 0.630 4.969 4.340 -0.000 0.000 0.270 84 L C -0.571 176.175 176.870 -0.206 0.000 0.972 84 L CA -0.981 53.730 54.840 -0.215 0.000 0.831 84 L CB 1.201 42.776 42.059 -0.806 0.000 1.273 84 L HN 0.585 nan 8.230 nan 0.000 0.405 85 R N 1.595 121.991 120.500 -0.173 0.000 2.740 85 R HA 0.825 5.165 4.340 -0.000 0.000 0.282 85 R C -0.469 175.573 176.300 -0.431 0.000 0.969 85 R CA -0.282 55.660 56.100 -0.263 0.000 0.918 85 R CB 1.306 31.559 30.300 -0.078 0.000 1.175 85 R HN 0.656 nan 8.270 nan 0.000 0.464 86 T N -0.961 113.195 114.554 -0.663 0.000 2.726 86 T HA 0.088 4.438 4.350 -0.000 0.000 0.294 86 T C 0.286 174.826 174.700 -0.267 0.000 1.013 86 T CA -0.548 60.931 62.100 -1.035 0.000 0.996 86 T CB 0.437 68.843 68.868 -0.770 0.000 1.016 86 T HN 0.742 nan 8.240 nan 0.000 0.529 87 D N -0.776 119.550 120.400 -0.122 0.000 2.414 87 D HA 0.057 4.697 4.640 -0.000 0.000 0.259 87 D C -0.345 175.929 176.300 -0.043 0.000 1.269 87 D CA -1.018 53.083 54.000 0.167 0.000 1.028 87 D CB -0.150 40.788 40.800 0.230 0.000 1.093 87 D HN 0.801 nan 8.370 nan 0.000 0.545 88 W N -0.127 120.954 121.300 -0.366 0.000 2.251 88 W HA 0.326 4.986 4.660 0.000 0.000 0.327 88 W C -0.599 175.583 176.519 -0.561 0.000 1.361 88 W CA -0.290 56.526 57.345 -0.882 0.000 1.234 88 W CB 0.135 29.219 29.460 -0.628 0.000 1.212 88 W HN 0.177 nan 8.180 nan 0.000 0.557 89 I N 6.729 126.438 120.570 -1.436 0.000 2.389 89 I HA 0.098 4.267 4.170 -0.000 0.000 0.288 89 I C 0.643 175.664 176.117 -1.826 0.000 0.999 89 I CA -0.893 59.604 61.300 -1.340 0.000 1.129 89 I CB 1.492 38.685 38.000 -1.345 0.000 1.288 89 I HN 0.308 nan 8.210 nan 0.000 0.444 90 T N 5.119 118.845 114.554 -1.381 0.000 2.930 90 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 90 T C 1.310 175.735 174.700 -0.458 0.000 1.045 90 T CA -0.142 61.348 62.100 -1.018 0.000 1.134 90 T CB 0.470 69.127 68.868 -0.352 0.000 0.961 90 T HN 0.803 nan 8.240 nan 0.000 0.545 91 R N 2.251 122.623 120.500 -0.213 0.000 2.300 91 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 91 R C 0.118 176.340 176.300 -0.131 0.000 0.920 91 R CA 0.033 56.119 56.100 -0.024 0.000 1.046 91 R CB 0.055 30.374 30.300 0.033 0.000 0.984 91 R HN 0.628 nan 8.270 nan 0.000 0.493 92 E N 0.515 120.664 120.200 -0.085 0.000 2.294 92 E HA -0.231 4.118 4.350 -0.000 0.000 0.228 92 E C 0.774 177.275 176.600 -0.165 0.000 1.253 92 E CA 1.366 57.729 56.400 -0.063 0.000 0.716 92 E CB -1.812 27.913 29.700 0.041 0.000 1.184 92 E HN 0.823 nan 8.360 nan 0.000 0.374 93 G N -1.493 107.218 108.800 -0.149 0.000 2.184 93 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 93 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 93 G C 0.494 175.234 174.900 -0.267 0.000 0.975 93 G CA 0.641 45.646 45.100 -0.157 0.000 0.642 93 G HN 1.105 nan 8.290 nan 0.000 0.536 94 A N -0.370 122.166 122.820 -0.474 0.000 2.477 94 A HA 0.637 4.957 4.320 -0.000 0.000 0.246 94 A C 1.094 178.523 177.584 -0.260 0.000 1.078 94 A CA 1.338 53.052 52.037 -0.538 0.000 0.770 94 A CB 0.528 19.042 19.000 -0.810 0.000 1.011 94 A HN 0.521 nan 8.150 nan 0.000 0.494 95 Q N -0.004 119.691 119.800 -0.174 0.000 2.250 95 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 95 Q C 0.710 176.612 176.000 -0.164 0.000 0.941 95 Q CA 1.007 56.730 55.803 -0.133 0.000 0.872 95 Q CB 0.210 28.898 28.738 -0.084 0.000 0.965 95 Q HN 0.720 nan 8.270 nan 0.000 0.480 96 R N -0.003 120.407 120.500 -0.150 0.000 2.575 96 R HA 0.458 4.798 4.340 -0.000 0.000 0.293 96 R C -1.550 174.623 176.300 -0.212 0.000 0.983 96 R CA -0.704 55.264 56.100 -0.219 0.000 0.887 96 R CB 1.733 31.933 30.300 -0.166 0.000 1.184 96 R HN -0.013 nan 8.270 nan 0.000 0.445 97 V N 1.189 120.871 119.914 -0.388 0.000 2.864 97 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 97 V C -1.319 174.444 176.094 -0.552 0.000 1.073 97 V CA -0.867 61.247 62.300 -0.310 0.000 0.956 97 V CB 1.757 33.424 31.823 -0.260 0.000 1.023 97 V HN 0.740 nan 8.190 nan 0.000 0.435 98 Y N 2.540 122.504 120.300 -0.561 0.000 2.409 98 Y HA 0.775 5.324 4.550 -0.001 0.000 0.339 98 Y C -0.014 175.597 175.900 -0.482 0.000 1.033 98 Y CA -0.754 56.954 58.100 -0.653 0.000 1.094 98 Y CB 2.148 39.925 38.460 -1.138 0.000 1.210 98 Y HN 0.578 nan 8.280 nan 0.000 0.456 99 I N 2.673 123.196 120.570 -0.078 0.000 2.410 99 I HA 0.261 4.430 4.170 -0.000 0.000 0.286 99 I C -0.674 175.558 176.117 0.191 0.000 1.009 99 I CA -0.534 60.812 61.300 0.077 0.000 1.111 99 I CB 1.649 39.678 38.000 0.049 0.000 1.262 99 I HN 0.575 nan 8.210 nan 0.000 0.443 100 E N 7.506 127.880 120.200 0.289 0.000 2.145 100 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 100 E C -1.304 175.475 176.600 0.297 0.000 0.906 100 E CA -0.652 55.932 56.400 0.307 0.000 0.761 100 E CB 1.251 31.162 29.700 0.352 0.000 1.116 100 E HN 0.390 nan 8.360 nan 0.000 0.408 101 I N 3.888 124.652 120.570 0.323 0.000 2.433 101 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 101 I C -0.194 176.173 176.117 0.417 0.000 1.001 101 I CA -0.826 60.692 61.300 0.363 0.000 1.119 101 I CB 1.438 39.696 38.000 0.431 0.000 1.289 101 I HN 0.477 nan 8.210 nan 0.000 0.438 102 K N 6.695 127.291 120.400 0.325 0.000 2.244 102 K HA 0.734 5.054 4.320 -0.000 0.000 0.260 102 K C -1.116 175.664 176.600 0.300 0.000 0.951 102 K CA -0.469 55.965 56.287 0.245 0.000 0.826 102 K CB 2.189 34.764 32.500 0.125 0.000 1.108 102 K HN 0.527 nan 8.250 nan 0.000 0.433 103 F N -1.590 118.417 119.950 0.095 0.000 2.678 103 F HA 0.506 5.033 4.527 -0.000 0.000 0.308 103 F C -0.809 175.039 175.800 0.081 0.000 1.118 103 F CA -1.030 57.011 58.000 0.069 0.000 0.959 103 F CB 1.349 40.391 39.000 0.071 0.000 1.305 103 F HN 0.406 nan 8.300 nan 0.000 0.443 104 T N 0.691 115.339 114.554 0.157 0.000 2.908 104 T HA 0.861 5.211 4.350 -0.000 0.000 0.290 104 T C -1.157 173.651 174.700 0.182 0.000 1.034 104 T CA -0.809 61.331 62.100 0.067 0.000 1.010 104 T CB 1.918 70.809 68.868 0.038 0.000 1.068 104 T HN 0.846 nan 8.240 nan 0.000 0.481 105 L N 0.919 122.212 121.223 0.116 0.000 2.388 105 L HA 0.696 5.035 4.340 -0.000 0.000 0.264 105 L C -0.355 176.547 176.870 0.053 0.000 0.998 105 L CA -1.318 53.597 54.840 0.124 0.000 0.817 105 L CB 2.490 44.646 42.059 0.162 0.000 1.338 105 L HN 0.647 nan 8.230 nan 0.000 0.414 106 R N 1.189 121.714 120.500 0.041 0.000 2.229 106 R HA 0.273 4.613 4.340 -0.000 0.000 0.328 106 R C -0.963 175.346 176.300 0.015 0.000 1.009 106 R CA -0.361 55.749 56.100 0.018 0.000 0.864 106 R CB 0.550 30.856 30.300 0.010 0.000 1.085 106 R HN 0.387 nan 8.270 nan 0.000 0.453 107 D N 3.409 123.812 120.400 0.004 0.000 2.455 107 D HA -0.015 4.625 4.640 -0.000 0.000 0.241 107 D C 0.669 176.970 176.300 0.002 0.000 1.138 107 D CA -0.126 53.874 54.000 0.001 0.000 0.877 107 D CB 0.819 41.613 40.800 -0.010 0.000 1.187 107 D HN 0.606 nan 8.370 nan 0.000 0.451 108 c N 1.730 120.333 118.600 0.004 0.000 2.419 108 c HA -0.161 4.408 4.570 -0.000 0.000 0.281 108 c C 2.106 176.196 174.090 -0.001 0.000 1.336 108 c CA 0.516 56.847 56.329 0.002 0.000 1.770 108 c CB -1.064 41.448 42.510 0.004 0.000 1.929 108 c HN 0.714 nan 8.230 nan 0.000 0.509 109 N N 1.774 120.473 118.700 -0.002 0.000 2.520 109 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 109 N C 1.156 176.664 175.510 -0.003 0.000 1.068 109 N CA 1.537 54.585 53.050 -0.003 0.000 0.911 109 N CB -0.713 37.771 38.487 -0.004 0.000 0.961 109 N HN 0.625 nan 8.380 nan 0.000 0.446 110 S N -1.274 114.424 115.700 -0.003 0.000 2.557 110 S HA 0.333 4.803 4.470 -0.000 0.000 0.223 110 S C 0.224 174.822 174.600 -0.003 0.000 0.969 110 S CA -0.744 57.454 58.200 -0.003 0.000 0.927 110 S CB -0.178 63.020 63.200 -0.004 0.000 0.806 110 S HN 0.169 nan 8.310 nan 0.000 0.489 111 L N 1.503 122.724 121.223 -0.004 0.000 2.323 111 L HA 0.652 4.991 4.340 -0.000 0.000 0.265 111 L C -2.322 174.546 176.870 -0.004 0.000 1.012 111 L CA -2.609 52.228 54.840 -0.005 0.000 0.820 111 L CB 1.774 43.830 42.059 -0.006 0.000 1.334 111 L HN 0.015 nan 8.230 nan 0.000 0.427 112 P HA 0.578 nan 4.420 nan 0.000 0.289 112 P C -0.108 177.189 177.300 -0.004 0.000 1.299 112 P CA -0.053 63.044 63.100 -0.004 0.000 0.766 112 P CB 0.898 32.595 31.700 -0.005 0.000 1.226 113 G N -2.307 106.491 108.800 -0.003 0.000 2.337 113 G HA2 0.072 4.031 3.960 -0.000 0.000 0.197 113 G HA3 0.072 4.031 3.960 -0.000 0.000 0.197 113 G C -1.503 173.396 174.900 -0.001 0.000 1.238 113 G CA -0.356 44.742 45.100 -0.003 0.000 1.119 113 G HN 0.544 nan 8.290 nan 0.000 0.514 114 V N 0.731 120.645 119.914 -0.001 0.000 2.815 114 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 114 V C 0.681 176.776 176.094 0.001 0.000 1.064 114 V CA -0.482 61.819 62.300 0.000 0.000 0.952 114 V CB 1.756 33.580 31.823 0.001 0.000 1.020 114 V HN 0.975 nan 8.190 nan 0.000 0.439 115 M N 3.282 122.883 119.600 0.001 0.000 2.290 115 M HA 0.412 4.891 4.480 -0.000 0.000 0.356 115 M C 1.080 177.381 176.300 0.002 0.000 1.448 115 M CA 1.780 57.081 55.300 0.002 0.000 0.993 115 M CB -0.466 32.135 32.600 0.002 0.000 1.934 115 M HN 1.120 nan 8.290 nan 0.000 0.461 116 G N 1.967 110.769 108.800 0.003 0.000 2.232 116 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.226 116 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.226 116 G C 0.746 175.648 174.900 0.004 0.000 0.996 116 G CA 0.882 45.984 45.100 0.004 0.000 0.626 116 G HN 0.934 nan 8.290 nan 0.000 0.509 117 T N -1.936 112.619 114.554 0.002 0.000 2.770 117 T HA 0.123 4.473 4.350 -0.000 0.000 0.263 117 T C 1.896 176.596 174.700 0.000 0.000 1.039 117 T CA 1.356 63.457 62.100 0.002 0.000 1.142 117 T CB -0.523 68.345 68.868 -0.000 0.000 0.868 117 T HN 1.331 nan 8.240 nan 0.000 0.435 118 c N 3.253 121.853 118.600 -0.001 0.000 2.652 118 c HA 0.526 5.095 4.570 -0.000 0.000 0.412 118 c C 0.148 174.240 174.090 0.005 0.000 1.294 118 c CA -0.882 55.447 56.329 -0.001 0.000 2.127 118 c CB -0.407 42.102 42.510 -0.002 0.000 2.691 118 c HN 0.404 nan 8.230 nan 0.000 0.615 119 K N 3.711 124.115 120.400 0.007 0.000 2.208 119 K HA 0.376 4.695 4.320 -0.000 0.000 0.247 119 K C -0.076 176.544 176.600 0.034 0.000 0.953 119 K CA -0.326 55.972 56.287 0.018 0.000 0.837 119 K CB 1.453 33.965 32.500 0.019 0.000 1.131 119 K HN 0.728 nan 8.250 nan 0.000 0.431 120 E N 0.576 120.805 120.200 0.047 0.000 2.734 120 E HA 0.068 4.417 4.350 -0.000 0.000 0.211 120 E C -0.407 176.260 176.600 0.113 0.000 0.991 120 E CA -0.099 56.349 56.400 0.080 0.000 1.065 120 E CB 1.090 30.827 29.700 0.061 0.000 1.047 120 E HN 0.690 nan 8.360 nan 0.000 0.470 121 T N -1.656 112.951 114.554 0.088 0.000 2.887 121 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 121 T C -0.560 174.218 174.700 0.130 0.000 1.087 121 T CA -0.926 61.204 62.100 0.050 0.000 1.009 121 T CB 1.515 70.362 68.868 -0.035 0.000 1.203 121 T HN 0.109 nan 8.240 nan 0.000 0.518 122 F N -1.078 118.831 119.950 -0.068 0.000 2.662 122 F HA 0.792 5.319 4.527 -0.001 0.000 0.312 122 F C -1.397 174.369 175.800 -0.057 0.000 1.113 122 F CA -1.276 56.700 58.000 -0.040 0.000 0.951 122 F CB 1.236 40.243 39.000 0.012 0.000 1.344 122 F HN 0.479 nan 8.300 nan 0.000 0.462 123 N N 1.549 120.278 118.700 0.049 0.000 2.361 123 N HA 0.576 5.315 4.740 -0.000 0.000 0.302 123 N C -1.850 173.656 175.510 -0.008 0.000 1.074 123 N CA -0.489 52.491 53.050 -0.117 0.000 0.850 123 N CB 2.374 40.833 38.487 -0.047 0.000 1.228 123 N HN 0.773 nan 8.380 nan 0.000 0.491 124 L N 2.285 123.381 121.223 -0.212 0.000 2.329 124 L HA 0.555 4.894 4.340 -0.000 0.000 0.279 124 L C -1.563 175.168 176.870 -0.233 0.000 1.014 124 L CA -0.444 54.340 54.840 -0.093 0.000 0.814 124 L CB 0.658 42.680 42.059 -0.061 0.000 1.257 124 L HN 0.470 nan 8.230 nan 0.000 0.424 125 Y N 3.773 124.034 120.300 -0.066 0.000 2.609 125 Y HA 0.625 5.175 4.550 -0.001 0.000 0.342 125 Y C -1.010 175.089 175.900 0.332 0.000 1.058 125 Y CA -0.621 57.571 58.100 0.153 0.000 1.055 125 Y CB 2.011 40.581 38.460 0.183 0.000 1.292 125 Y HN 0.604 nan 8.280 nan 0.000 0.476 126 Y N -0.534 120.046 120.300 0.465 0.000 2.562 126 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 126 Y C -2.250 173.923 175.900 0.456 0.000 1.045 126 Y CA -1.629 56.745 58.100 0.456 0.000 1.028 126 Y CB 1.972 40.526 38.460 0.156 0.000 1.297 126 Y HN 0.570 nan 8.280 nan 0.000 0.463 127 Y N 2.097 122.430 120.300 0.055 0.000 2.329 127 Y HA 0.431 4.980 4.550 -0.001 0.000 0.328 127 Y C -1.082 174.831 175.900 0.022 0.000 0.992 127 Y CA -1.295 56.615 58.100 -0.317 0.000 1.151 127 Y CB 1.668 39.595 38.460 -0.888 0.000 1.150 127 Y HN 0.822 nan 8.280 nan 0.000 0.450 128 E N 3.512 123.412 120.200 -0.500 0.000 2.313 128 E HA 0.456 4.806 4.350 -0.000 0.000 0.276 128 E C -0.849 175.365 176.600 -0.643 0.000 1.031 128 E CA -0.377 55.828 56.400 -0.326 0.000 0.857 128 E CB 1.527 31.131 29.700 -0.160 0.000 1.040 128 E HN 0.502 nan 8.360 nan 0.000 0.408 129 S N 1.458 117.029 115.700 -0.216 0.000 2.537 129 S HA 0.127 4.596 4.470 -0.000 0.000 0.270 129 S C -0.459 174.239 174.600 0.164 0.000 1.142 129 S CA -0.734 57.411 58.200 -0.092 0.000 0.870 129 S CB 1.262 64.487 63.200 0.041 0.000 1.112 129 S HN 0.430 nan 8.310 nan 0.000 0.466 130 D N 1.612 122.058 120.400 0.076 0.000 2.347 130 D HA 0.051 4.691 4.640 -0.000 0.000 0.213 130 D C 0.137 176.397 176.300 -0.066 0.000 0.985 130 D CA 0.559 54.599 54.000 0.067 0.000 0.879 130 D CB 0.026 40.836 40.800 0.017 0.000 0.919 130 D HN 0.414 nan 8.370 nan 0.000 0.526 131 N N 1.717 120.376 118.700 -0.068 0.000 2.426 131 N HA -0.018 4.722 4.740 -0.000 0.000 0.257 131 N C 0.121 175.411 175.510 -0.367 0.000 1.002 131 N CA -0.265 52.680 53.050 -0.175 0.000 0.942 131 N CB 1.260 39.729 38.487 -0.030 0.000 1.112 131 N HN -0.157 nan 8.380 nan 0.000 0.499 132 D N 2.225 122.171 120.400 -0.757 0.000 2.340 132 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 132 D C -0.372 175.787 176.300 -0.236 0.000 1.039 132 D CA 0.594 53.951 54.000 -1.071 0.000 0.866 132 D CB 0.119 40.069 40.800 -1.416 0.000 0.913 132 D HN 0.378 nan 8.370 nan 0.000 0.523 133 K N 0.707 121.061 120.400 -0.077 0.000 3.301 133 K HA 0.116 4.435 4.320 -0.000 0.000 0.170 133 K C -0.617 176.019 176.600 0.060 0.000 1.061 133 K CA -0.458 55.852 56.287 0.038 0.000 0.807 133 K CB 1.089 33.581 32.500 -0.014 0.000 0.889 133 K HN -0.066 nan 8.250 nan 0.000 0.564 134 E N 1.110 121.381 120.200 0.119 0.000 2.452 134 E HA -0.087 4.263 4.350 -0.000 0.000 0.261 134 E C 1.054 177.658 176.600 0.006 0.000 0.987 134 E CA 0.402 56.821 56.400 0.031 0.000 0.926 134 E CB 0.869 30.520 29.700 -0.082 0.000 0.934 134 E HN 0.415 nan 8.360 nan 0.000 0.452 135 R N 2.527 123.038 120.500 0.018 0.000 2.066 135 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 135 R C 0.464 176.844 176.300 0.134 0.000 1.122 135 R CA 0.819 56.955 56.100 0.060 0.000 0.974 135 R CB 0.199 30.531 30.300 0.054 0.000 0.871 135 R HN 0.326 nan 8.270 nan 0.000 0.435 136 F N 1.039 120.938 119.950 -0.086 0.000 2.915 136 F HA 0.459 4.986 4.527 -0.001 0.000 0.350 136 F C -1.474 174.220 175.800 -0.177 0.000 1.248 136 F CA -1.475 56.459 58.000 -0.110 0.000 1.084 136 F CB 1.455 40.402 39.000 -0.088 0.000 1.391 136 F HN -0.112 nan 8.300 nan 0.000 0.548 137 I N 6.434 126.575 120.570 -0.714 0.000 2.312 137 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 137 I C 0.284 175.878 176.117 -0.871 0.000 1.031 137 I CA -0.482 60.382 61.300 -0.728 0.000 1.293 137 I CB 0.820 38.394 38.000 -0.709 0.000 1.403 137 I HN 0.473 nan 8.210 nan 0.000 0.484 138 R N 4.376 124.485 120.500 -0.653 0.000 2.539 138 R HA 0.044 4.384 4.340 -0.000 0.000 0.275 138 R C 1.387 177.392 176.300 -0.493 0.000 1.077 138 R CA -0.298 55.502 56.100 -0.500 0.000 1.097 138 R CB 0.943 31.091 30.300 -0.254 0.000 1.018 138 R HN 0.663 nan 8.270 nan 0.000 0.483 139 E N 2.735 122.554 120.200 -0.635 0.000 2.136 139 E HA -0.393 3.956 4.350 -0.000 0.000 0.208 139 E C 0.573 176.873 176.600 -0.500 0.000 1.035 139 E CA 2.264 58.083 56.400 -0.968 0.000 0.838 139 E CB -0.064 28.971 29.700 -1.107 0.000 0.748 139 E HN 0.634 nan 8.360 nan 0.000 0.459 140 N N -0.508 117.998 118.700 -0.324 0.000 2.550 140 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 140 N C 1.489 176.888 175.510 -0.185 0.000 1.110 140 N CA 0.478 53.422 53.050 -0.177 0.000 0.912 140 N CB 0.115 38.529 38.487 -0.122 0.000 0.968 140 N HN 0.320 nan 8.380 nan 0.000 0.448 141 Q N -0.385 119.213 119.800 -0.336 0.000 2.311 141 Q HA 0.015 4.354 4.340 -0.000 0.000 0.203 141 Q C -0.273 175.455 176.000 -0.453 0.000 0.954 141 Q CA 0.472 55.970 55.803 -0.507 0.000 0.885 141 Q CB 0.203 28.345 28.738 -0.993 0.000 0.963 141 Q HN 0.289 nan 8.270 nan 0.000 0.471 142 F N 0.289 120.080 119.950 -0.265 0.000 2.418 142 F HA 0.136 4.663 4.527 -0.000 0.000 0.341 142 F C 0.187 176.070 175.800 0.138 0.000 1.120 142 F CA -0.515 57.467 58.000 -0.030 0.000 1.232 142 F CB 0.776 39.771 39.000 -0.009 0.000 1.175 142 F HN -0.300 nan 8.300 nan 0.000 0.569 143 V N 3.256 123.375 119.914 0.342 0.000 2.417 143 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 143 V C -0.078 176.229 176.094 0.355 0.000 1.024 143 V CA -1.387 61.044 62.300 0.218 0.000 0.861 143 V CB 1.526 33.267 31.823 -0.137 0.000 0.985 143 V HN 0.586 nan 8.190 nan 0.000 0.436 144 K N 3.583 124.095 120.400 0.188 0.000 2.412 144 K HA 0.320 4.640 4.320 -0.000 0.000 0.281 144 K C 0.447 176.984 176.600 -0.105 0.000 1.027 144 K CA -0.088 56.029 56.287 -0.283 0.000 0.989 144 K CB 0.690 32.992 32.500 -0.330 0.000 0.935 144 K HN 0.613 nan 8.250 nan 0.000 0.475 145 I N 1.719 122.189 120.570 -0.167 0.000 2.512 145 I HA 0.041 4.211 4.170 -0.000 0.000 0.247 145 I C 0.442 176.461 176.117 -0.163 0.000 1.094 145 I CA 0.430 61.665 61.300 -0.109 0.000 1.427 145 I CB 0.185 38.117 38.000 -0.113 0.000 1.149 145 I HN 0.698 nan 8.210 nan 0.000 0.438 146 D N -1.446 118.816 120.400 -0.229 0.000 2.755 146 D HA 0.171 4.811 4.640 -0.000 0.000 0.277 146 D C -1.134 175.007 176.300 -0.264 0.000 1.261 146 D CA -0.347 53.530 54.000 -0.205 0.000 0.759 146 D CB 1.498 42.204 40.800 -0.158 0.000 1.279 146 D HN -0.223 nan 8.370 nan 0.000 0.420 147 T N 1.531 115.953 114.554 -0.219 0.000 2.832 147 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 147 T C 0.049 174.571 174.700 -0.296 0.000 0.968 147 T CA -0.383 61.570 62.100 -0.245 0.000 1.107 147 T CB 0.259 69.033 68.868 -0.156 0.000 0.916 147 T HN 0.151 nan 8.240 nan 0.000 0.517 148 I N 3.028 123.292 120.570 -0.510 0.000 2.354 148 I HA 0.629 4.799 4.170 -0.000 0.000 0.292 148 I C 0.386 176.268 176.117 -0.393 0.000 0.989 148 I CA -1.056 59.897 61.300 -0.578 0.000 1.188 148 I CB 0.556 37.839 38.000 -1.195 0.000 1.342 148 I HN 0.679 nan 8.210 nan 0.000 0.457 149 A N 4.807 127.572 122.820 -0.092 0.000 2.430 149 A HA 0.904 5.224 4.320 -0.000 0.000 0.300 149 A C -0.288 177.454 177.584 0.263 0.000 1.124 149 A CA -0.738 51.340 52.037 0.068 0.000 0.766 149 A CB 1.463 20.479 19.000 0.026 0.000 1.328 149 A HN 0.765 nan 8.150 nan 0.000 0.424 150 A N 0.960 123.941 122.820 0.268 0.000 2.451 150 A HA 0.524 4.844 4.320 -0.000 0.000 0.266 150 A C -0.178 177.449 177.584 0.072 0.000 1.119 150 A CA 0.375 52.507 52.037 0.158 0.000 0.786 150 A CB -0.200 18.810 19.000 0.017 0.000 1.061 150 A HN 0.859 nan 8.150 nan 0.000 0.503 151 D N 0.527 120.984 120.400 0.095 0.000 3.124 151 D HA 0.284 4.924 4.640 -0.000 0.000 0.238 151 D C 1.165 177.568 176.300 0.172 0.000 1.319 151 D CA -0.378 53.682 54.000 0.100 0.000 1.057 151 D CB 0.390 41.249 40.800 0.099 0.000 1.244 151 D HN 0.537 nan 8.370 nan 0.000 0.634 152 E N -0.378 119.924 120.200 0.170 0.000 2.106 152 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 152 E C 0.095 176.843 176.600 0.246 0.000 0.984 152 E CA 0.618 57.142 56.400 0.206 0.000 0.806 152 E CB 0.089 29.855 29.700 0.109 0.000 0.750 152 E HN -0.036 nan 8.360 nan 0.000 0.458 153 S N 0.466 116.281 115.700 0.192 0.000 2.494 153 S HA 0.292 4.761 4.470 -0.000 0.000 0.312 153 S C -0.808 173.919 174.600 0.212 0.000 1.121 153 S CA -0.507 57.766 58.200 0.121 0.000 1.068 153 S CB -0.492 62.763 63.200 0.092 0.000 1.141 153 S HN 0.224 nan 8.310 nan 0.000 0.527 154 F N 1.033 120.964 119.950 -0.032 0.000 2.686 154 F HA 0.829 5.356 4.527 -0.001 0.000 0.311 154 F C -0.506 175.269 175.800 -0.042 0.000 1.128 154 F CA -0.994 56.970 58.000 -0.059 0.000 0.946 154 F CB 1.139 40.093 39.000 -0.077 0.000 1.336 154 F HN 0.299 nan 8.300 nan 0.000 0.457 155 T N -1.017 113.553 114.554 0.028 0.000 2.883 155 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 155 T C -1.459 173.293 174.700 0.087 0.000 1.117 155 T CA -0.967 61.100 62.100 -0.055 0.000 1.006 155 T CB 2.092 70.931 68.868 -0.047 0.000 1.191 155 T HN 0.705 nan 8.240 nan 0.000 0.508 156 Q N 0.833 120.658 119.800 0.041 0.000 2.307 156 Q HA 0.697 5.037 4.340 -0.000 0.000 0.262 156 Q C -0.990 175.023 176.000 0.022 0.000 0.961 156 Q CA -0.654 55.184 55.803 0.058 0.000 0.882 156 Q CB 2.071 30.843 28.738 0.058 0.000 1.264 156 Q HN 0.657 nan 8.270 nan 0.000 0.446 157 V N 2.027 121.953 119.914 0.021 0.000 3.114 157 V HA 0.359 4.478 4.120 -0.000 0.000 0.308 157 V C -1.504 174.594 176.094 0.007 0.000 1.168 157 V CA -0.840 61.465 62.300 0.008 0.000 1.015 157 V CB 2.598 34.424 31.823 0.005 0.000 1.050 157 V HN 0.644 nan 8.190 nan 0.000 0.433 158 D N 4.968 125.370 120.400 0.003 0.000 2.339 158 D HA 0.395 5.034 4.640 -0.000 0.000 0.241 158 D C 0.743 177.043 176.300 0.000 0.000 1.183 158 D CA 0.239 54.240 54.000 0.001 0.000 0.859 158 D CB 1.575 42.375 40.800 -0.001 0.000 1.067 158 D HN 0.494 nan 8.370 nan 0.000 0.484 159 I N 0.650 121.220 120.570 0.001 0.000 2.962 159 I HA 0.126 4.296 4.170 -0.000 0.000 0.246 159 I C 1.756 177.871 176.117 -0.003 0.000 1.091 159 I CA 0.097 61.397 61.300 -0.000 0.000 1.469 159 I CB -0.177 37.824 38.000 0.002 0.000 1.324 159 I HN 0.282 nan 8.210 nan 0.000 0.461 160 G N -0.001 108.798 108.800 -0.002 0.000 2.489 160 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.271 160 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.271 160 G C 0.324 175.223 174.900 -0.003 0.000 1.427 160 G CA 0.120 45.218 45.100 -0.003 0.000 1.057 160 G HN 0.186 nan 8.290 nan 0.000 0.532 161 D N -0.631 119.768 120.400 -0.003 0.000 2.264 161 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 161 D C 1.562 177.862 176.300 -0.000 0.000 0.966 161 D CA 0.230 54.228 54.000 -0.002 0.000 0.864 161 D CB -0.001 40.797 40.800 -0.003 0.000 0.933 161 D HN 0.486 nan 8.370 nan 0.000 0.499 162 R N -0.230 120.270 120.500 0.000 0.000 2.637 162 R HA 0.362 4.702 4.340 -0.000 0.000 0.269 162 R C 0.026 176.328 176.300 0.004 0.000 1.089 162 R CA -0.511 55.590 56.100 0.002 0.000 1.177 162 R CB 0.575 30.876 30.300 0.002 0.000 1.091 162 R HN -0.100 nan 8.270 nan 0.000 0.540 163 I N 2.188 122.762 120.570 0.007 0.000 2.395 163 I HA 0.173 4.342 4.170 -0.000 0.000 0.289 163 I C 0.061 176.186 176.117 0.013 0.000 1.023 163 I CA -0.267 61.039 61.300 0.011 0.000 1.350 163 I CB 1.251 39.260 38.000 0.014 0.000 1.409 163 I HN 0.406 nan 8.210 nan 0.000 0.507 164 M N 5.946 125.555 119.600 0.015 0.000 2.456 164 M HA 0.335 4.815 4.480 -0.000 0.000 0.324 164 M C -0.360 175.956 176.300 0.027 0.000 1.124 164 M CA -0.764 54.545 55.300 0.015 0.000 0.959 164 M CB 1.719 34.325 32.600 0.010 0.000 1.692 164 M HN 0.415 nan 8.290 nan 0.000 0.444 165 K N 2.816 123.229 120.400 0.022 0.000 2.292 165 K HA 0.314 4.634 4.320 -0.000 0.000 0.290 165 K C -1.254 175.347 176.600 0.002 0.000 1.083 165 K CA -0.445 55.868 56.287 0.044 0.000 0.918 165 K CB 0.400 32.890 32.500 -0.017 0.000 1.089 165 K HN 0.509 nan 8.250 nan 0.000 0.473 166 L N 5.747 126.988 121.223 0.031 0.000 2.257 166 L HA 0.295 4.634 4.340 -0.000 0.000 0.290 166 L C -0.894 175.941 176.870 -0.059 0.000 1.044 166 L CA -0.169 54.650 54.840 -0.036 0.000 0.810 166 L CB 0.809 42.863 42.059 -0.008 0.000 1.193 166 L HN 0.566 nan 8.230 nan 0.000 0.425 167 N N 3.238 121.758 118.700 -0.300 0.000 2.479 167 N HA 0.371 5.111 4.740 -0.000 0.000 0.285 167 N C -0.756 174.570 175.510 -0.307 0.000 1.075 167 N CA -0.292 52.515 53.050 -0.405 0.000 0.967 167 N CB 1.478 39.356 38.487 -1.016 0.000 1.137 167 N HN 0.534 nan 8.380 nan 0.000 0.472 168 T N 1.831 116.364 114.554 -0.036 0.000 2.786 168 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 168 T C -0.393 174.426 174.700 0.199 0.000 0.992 168 T CA -0.654 61.510 62.100 0.107 0.000 0.954 168 T CB 1.539 70.463 68.868 0.093 0.000 0.934 168 T HN 0.246 nan 8.240 nan 0.000 0.440 169 E N 2.342 122.736 120.200 0.324 0.000 2.266 169 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 169 E C -0.945 175.798 176.600 0.238 0.000 0.879 169 E CA -0.654 55.916 56.400 0.284 0.000 0.762 169 E CB 3.095 33.002 29.700 0.345 0.000 1.199 169 E HN 0.547 nan 8.360 nan 0.000 0.422 170 I N 2.091 122.770 120.570 0.181 0.000 2.509 170 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 170 I C -0.888 175.293 176.117 0.107 0.000 1.020 170 I CA -0.643 60.763 61.300 0.177 0.000 1.088 170 I CB 0.929 39.059 38.000 0.218 0.000 1.267 170 I HN 0.211 nan 8.210 nan 0.000 0.430 171 R N 4.145 124.679 120.500 0.056 0.000 2.836 171 R HA 0.536 4.875 4.340 -0.000 0.000 0.269 171 R C -1.768 174.431 176.300 -0.168 0.000 1.010 171 R CA -0.826 55.245 56.100 -0.048 0.000 0.930 171 R CB 1.891 32.143 30.300 -0.081 0.000 1.218 171 R HN 0.796 nan 8.270 nan 0.000 0.473 172 D N -1.590 118.625 120.400 -0.308 0.000 2.581 172 D HA 0.566 5.206 4.640 -0.000 0.000 0.232 172 D C -0.724 175.269 176.300 -0.511 0.000 1.143 172 D CA -0.874 52.774 54.000 -0.587 0.000 0.881 172 D CB 1.952 42.118 40.800 -1.057 0.000 1.500 172 D HN 0.302 nan 8.370 nan 0.000 0.458 173 V N -2.185 117.366 119.914 -0.605 0.000 2.971 173 V HA 1.032 5.152 4.120 -0.000 0.000 0.309 173 V C -0.011 175.764 176.094 -0.532 0.000 1.130 173 V CA 0.074 62.005 62.300 -0.615 0.000 0.964 173 V CB 1.132 32.352 31.823 -1.004 0.000 1.029 173 V HN 1.350 nan 8.190 nan 0.000 0.427 174 G N 2.385 110.955 108.800 -0.383 0.000 2.321 174 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 174 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 174 G C -3.413 171.401 174.900 -0.144 0.000 1.385 174 G CA -0.181 44.765 45.100 -0.257 0.000 0.856 174 G HN 0.938 nan 8.290 nan 0.000 0.584 175 P HA 0.501 nan 4.420 nan 0.000 0.282 175 P C -0.096 177.150 177.300 -0.090 0.000 1.262 175 P CA -0.289 62.751 63.100 -0.101 0.000 0.773 175 P CB 1.081 32.741 31.700 -0.067 0.000 0.879 176 L N 2.036 123.183 121.223 -0.127 0.000 2.436 176 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 176 L C 1.223 178.055 176.870 -0.064 0.000 1.168 176 L CA 0.053 54.831 54.840 -0.103 0.000 0.815 176 L CB 0.803 42.756 42.059 -0.176 0.000 1.109 176 L HN 0.567 nan 8.230 nan 0.000 0.462 177 S N -1.041 114.639 115.700 -0.035 0.000 2.904 177 S HA 0.272 4.742 4.470 -0.000 0.000 0.260 177 S C -0.024 174.573 174.600 -0.004 0.000 1.000 177 S CA -0.702 57.484 58.200 -0.022 0.000 1.274 177 S CB 0.291 63.478 63.200 -0.021 0.000 1.196 177 S HN 0.563 nan 8.310 nan 0.000 0.678 178 K N 1.118 121.525 120.400 0.012 0.000 2.306 178 K HA 0.512 4.832 4.320 -0.000 0.000 0.236 178 K C 0.112 176.766 176.600 0.091 0.000 1.013 178 K CA -0.964 55.347 56.287 0.041 0.000 0.857 178 K CB 1.381 33.894 32.500 0.022 0.000 1.214 178 K HN -0.131 nan 8.250 nan 0.000 0.449 179 K N 0.278 120.772 120.400 0.157 0.000 2.152 179 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 179 K C 0.978 177.737 176.600 0.265 0.000 1.048 179 K CA 1.433 57.871 56.287 0.252 0.000 0.933 179 K CB 0.055 32.761 32.500 0.343 0.000 0.721 179 K HN 0.746 nan 8.250 nan 0.000 0.447 180 G N -0.471 108.475 108.800 0.243 0.000 2.634 180 G HA2 0.521 4.480 3.960 -0.000 0.000 0.309 180 G HA3 0.521 4.480 3.960 -0.000 0.000 0.309 180 G C -1.630 173.180 174.900 -0.149 0.000 1.299 180 G CA -0.853 44.038 45.100 -0.348 0.000 0.798 180 G HN 0.145 nan 8.290 nan 0.000 0.490 181 F N -2.370 117.174 119.950 -0.677 0.000 2.713 181 F HA 0.777 5.303 4.527 -0.001 0.000 0.311 181 F C -2.107 173.435 175.800 -0.430 0.000 1.141 181 F CA -1.907 55.888 58.000 -0.341 0.000 0.939 181 F CB 1.198 40.130 39.000 -0.113 0.000 1.325 181 F HN 0.488 nan 8.300 nan 0.000 0.453 182 Y N 1.735 122.095 120.300 0.100 0.000 2.409 182 Y HA 0.687 5.236 4.550 -0.001 0.000 0.339 182 Y C -0.704 175.399 175.900 0.338 0.000 1.033 182 Y CA -1.081 57.089 58.100 0.118 0.000 1.094 182 Y CB 1.750 40.352 38.460 0.237 0.000 1.210 182 Y HN 0.470 nan 8.280 nan 0.000 0.456 183 L N 2.522 123.887 121.223 0.237 0.000 2.344 183 L HA 0.840 5.180 4.340 -0.000 0.000 0.272 183 L C -0.232 176.461 176.870 -0.294 0.000 1.035 183 L CA -0.630 54.237 54.840 0.045 0.000 0.807 183 L CB 1.517 43.475 42.059 -0.168 0.000 1.237 183 L HN 0.789 nan 8.230 nan 0.000 0.442 184 A N 2.172 124.671 122.820 -0.535 0.000 2.498 184 A HA 0.860 5.179 4.320 -0.000 0.000 0.298 184 A C -1.646 175.379 177.584 -0.932 0.000 1.075 184 A CA -0.406 51.144 52.037 -0.810 0.000 0.714 184 A CB 1.047 19.448 19.000 -0.999 0.000 1.299 184 A HN 0.381 nan 8.150 nan 0.000 0.407 185 F N 0.552 120.307 119.950 -0.324 0.000 2.493 185 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 185 F C 0.272 175.869 175.800 -0.338 0.000 1.126 185 F CA -0.355 57.496 58.000 -0.248 0.000 0.937 185 F CB 2.245 40.975 39.000 -0.449 0.000 1.146 185 F HN 0.631 nan 8.300 nan 0.000 0.442 186 Q N 2.821 122.540 119.800 -0.134 0.000 2.333 186 Q HA 0.302 4.642 4.340 -0.000 0.000 0.268 186 Q C -1.767 174.274 176.000 0.069 0.000 1.007 186 Q CA -0.739 54.797 55.803 -0.445 0.000 0.810 186 Q CB 1.935 30.043 28.738 -1.051 0.000 1.264 186 Q HN 0.782 nan 8.270 nan 0.000 0.452 187 D N 2.431 122.904 120.400 0.122 0.000 2.193 187 D HA 0.254 4.893 4.640 -0.000 0.000 0.244 187 D C 0.172 176.443 176.300 -0.048 0.000 1.064 187 D CA -0.627 53.378 54.000 0.008 0.000 0.845 187 D CB 1.567 42.159 40.800 -0.345 0.000 1.148 187 D HN 0.329 nan 8.370 nan 0.000 0.464 188 V N 1.401 121.307 119.914 -0.014 0.000 3.085 188 V HA 0.655 4.775 4.120 -0.000 0.000 0.345 188 V C 0.855 176.940 176.094 -0.015 0.000 1.397 188 V CA 0.070 62.369 62.300 -0.003 0.000 1.165 188 V CB -0.007 31.831 31.823 0.026 0.000 1.153 188 V HN 0.825 nan 8.190 nan 0.000 0.495 189 G N -0.385 108.387 108.800 -0.047 0.000 2.245 189 G HA2 0.327 4.287 3.960 -0.000 0.000 0.116 189 G HA3 0.327 4.287 3.960 -0.000 0.000 0.116 189 G C -0.012 174.863 174.900 -0.043 0.000 1.054 189 G CA 0.033 45.105 45.100 -0.048 0.000 0.728 189 G HN 1.301 nan 8.290 nan 0.000 0.483 190 A N -0.962 121.822 122.820 -0.060 0.000 2.261 190 A HA 0.828 5.147 4.320 -0.000 0.000 0.323 190 A C 0.446 177.986 177.584 -0.075 0.000 1.107 190 A CA -0.119 51.898 52.037 -0.035 0.000 0.883 190 A CB 1.615 20.627 19.000 0.019 0.000 1.251 190 A HN 1.519 nan 8.150 nan 0.000 0.502 191 c N 1.380 119.960 118.600 -0.034 0.000 2.409 191 c HA 0.730 5.299 4.570 -0.000 0.000 0.297 191 c C -0.542 173.544 174.090 -0.007 0.000 1.083 191 c CA -0.380 55.924 56.329 -0.043 0.000 1.515 191 c CB -2.202 40.295 42.510 -0.022 0.000 1.869 191 c HN 0.645 nan 8.230 nan 0.000 0.413 192 I N 4.576 125.124 120.570 -0.038 0.000 2.647 192 I HA 0.778 4.947 4.170 -0.000 0.000 0.295 192 I C -0.432 175.728 176.117 0.072 0.000 1.078 192 I CA -0.196 61.125 61.300 0.036 0.000 1.048 192 I CB 1.971 39.977 38.000 0.010 0.000 1.239 192 I HN 0.630 nan 8.210 nan 0.000 0.421 193 A N 8.046 130.948 122.820 0.136 0.000 2.319 193 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 193 A C -1.133 176.548 177.584 0.161 0.000 1.152 193 A CA -0.581 51.547 52.037 0.151 0.000 0.783 193 A CB 0.797 19.855 19.000 0.097 0.000 1.184 193 A HN 0.684 nan 8.150 nan 0.000 0.474 194 L N 3.675 124.973 121.223 0.125 0.000 2.313 194 L HA 0.216 4.556 4.340 -0.000 0.000 0.282 194 L C 0.820 177.717 176.870 0.045 0.000 1.092 194 L CA -0.427 54.415 54.840 0.004 0.000 0.831 194 L CB 1.095 43.001 42.059 -0.255 0.000 1.159 194 L HN 0.586 nan 8.230 nan 0.000 0.442 195 V N 1.335 121.294 119.914 0.074 0.000 2.795 195 V HA 0.057 4.177 4.120 -0.000 0.000 0.243 195 V C 0.754 176.876 176.094 0.047 0.000 1.069 195 V CA 0.700 63.032 62.300 0.053 0.000 1.089 195 V CB 0.982 32.839 31.823 0.058 0.000 0.756 195 V HN 0.800 nan 8.190 nan 0.000 0.471 196 S N -0.692 115.056 115.700 0.080 0.000 2.533 196 S HA 0.663 5.132 4.470 -0.000 0.000 0.271 196 S C -1.535 173.156 174.600 0.151 0.000 1.143 196 S CA -0.430 57.830 58.200 0.100 0.000 0.891 196 S CB 2.076 65.334 63.200 0.097 0.000 1.105 196 S HN -0.071 nan 8.310 nan 0.000 0.468 197 V N 4.638 124.674 119.914 0.203 0.000 2.483 197 V HA 0.646 4.765 4.120 -0.000 0.000 0.297 197 V C -0.165 176.096 176.094 0.278 0.000 1.027 197 V CA -0.694 61.774 62.300 0.281 0.000 0.855 197 V CB 1.648 33.715 31.823 0.407 0.000 0.995 197 V HN 0.872 nan 8.190 nan 0.000 0.424 198 R N 3.309 123.976 120.500 0.278 0.000 2.561 198 R HA 0.835 5.175 4.340 -0.000 0.000 0.297 198 R C -1.898 174.613 176.300 0.353 0.000 0.969 198 R CA -0.404 55.868 56.100 0.287 0.000 0.879 198 R CB 2.191 32.643 30.300 0.253 0.000 1.178 198 R HN 0.532 nan 8.270 nan 0.000 0.445 199 V N 5.934 126.046 119.914 0.330 0.000 2.540 199 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 199 V C -0.839 175.478 176.094 0.371 0.000 1.035 199 V CA -0.585 61.889 62.300 0.290 0.000 0.873 199 V CB 1.319 33.287 31.823 0.242 0.000 0.992 199 V HN 0.737 nan 8.190 nan 0.000 0.428 200 F N 3.837 123.907 119.950 0.200 0.000 2.686 200 F HA 0.870 5.397 4.527 -0.001 0.000 0.311 200 F C -1.214 174.755 175.800 0.280 0.000 1.128 200 F CA -1.417 56.684 58.000 0.169 0.000 0.946 200 F CB 1.463 40.495 39.000 0.053 0.000 1.336 200 F HN 0.556 nan 8.300 nan 0.000 0.457 201 Y N -0.530 119.932 120.300 0.270 0.000 2.630 201 Y HA 0.786 5.336 4.550 -0.000 0.000 0.337 201 Y C -1.380 174.685 175.900 0.275 0.000 1.051 201 Y CA -1.711 56.510 58.100 0.201 0.000 1.121 201 Y CB 1.586 40.111 38.460 0.108 0.000 1.299 201 Y HN 0.599 nan 8.280 nan 0.000 0.498 202 K N 1.714 122.281 120.400 0.278 0.000 2.213 202 K HA 0.370 4.689 4.320 -0.000 0.000 0.270 202 K C 0.527 177.201 176.600 0.124 0.000 1.002 202 K CA -0.805 55.553 56.287 0.118 0.000 0.868 202 K CB 1.994 34.553 32.500 0.099 0.000 1.093 202 K HN 0.738 nan 8.250 nan 0.000 0.454 203 R N 0.765 121.264 120.500 -0.001 0.000 2.094 203 R HA -0.134 4.205 4.340 -0.000 0.000 0.239 203 R C 0.582 176.945 176.300 0.104 0.000 1.137 203 R CA 1.647 57.770 56.100 0.038 0.000 0.943 203 R CB -0.178 30.111 30.300 -0.018 0.000 0.850 203 R HN 0.949 nan 8.270 nan 0.000 0.433 204 T N 0.000 114.595 114.554 0.068 0.000 3.816 204 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 204 T CA 0.000 62.136 62.100 0.059 0.000 1.349 204 T CB 0.000 68.911 68.868 0.072 0.000 0.612 204 T HN 0.000 nan 8.240 nan 0.000 0.658