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 1d3t_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKETXXX DATA SEQUENCE XXXXGQPSVL QVVNLPIVER PVcKDSTRIR ITDNMFcAGY KPDEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPFNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDQF 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.144 176.117 0.045 0.000 1.063 37 I CA 0.000 61.324 61.300 0.041 0.000 1.566 37 I CB 0.000 38.008 38.000 0.013 0.000 1.214 38 V N 4.839 124.786 119.914 0.054 0.000 2.435 38 V HA 0.465 4.591 4.120 0.011 0.000 0.290 38 V C 0.766 176.893 176.094 0.054 0.000 1.030 38 V CA -0.382 61.948 62.300 0.050 0.000 0.881 38 V CB 1.411 33.265 31.823 0.052 0.000 0.983 38 V HN 0.906 nan 8.190 nan 0.000 0.445 39 E N 2.355 122.581 120.200 0.044 0.000 2.389 39 E HA -0.185 4.171 4.350 0.011 0.000 0.243 39 E C 0.454 177.083 176.600 0.049 0.000 1.154 39 E CA 0.944 57.370 56.400 0.043 0.000 0.723 39 E CB -1.078 28.651 29.700 0.048 0.000 1.261 39 E HN 1.019 nan 8.360 nan 0.000 0.390 40 G N -1.003 107.820 108.800 0.038 0.000 3.019 40 G HA2 0.744 4.711 3.960 0.011 0.000 0.152 40 G HA3 0.744 4.711 3.960 0.011 0.000 0.152 40 G C -0.174 174.738 174.900 0.020 0.000 1.320 40 G CA 0.185 45.305 45.100 0.033 0.000 1.013 40 G HN 0.892 nan 8.290 nan 0.000 0.593 41 S N -1.256 114.448 115.700 0.006 0.000 2.578 41 S HA 0.366 4.843 4.470 0.011 0.000 0.272 41 S C -2.101 172.494 174.600 -0.008 0.000 1.145 41 S CA -0.692 57.511 58.200 0.004 0.000 0.835 41 S CB 1.673 64.879 63.200 0.010 0.000 1.104 41 S HN 0.317 nan 8.310 nan 0.000 0.458 42 D N 2.074 122.475 120.400 0.002 0.000 2.450 42 D HA 0.494 5.141 4.640 0.011 0.000 0.247 42 D C 0.769 177.079 176.300 0.017 0.000 1.162 42 D CA 0.758 54.762 54.000 0.007 0.000 0.879 42 D CB 1.130 41.949 40.800 0.033 0.000 1.163 42 D HN 0.882 nan 8.370 nan 0.000 0.472 43 A N 3.292 126.118 122.820 0.011 0.000 2.406 43 A HA 0.149 4.476 4.320 0.011 0.000 0.243 43 A C 0.633 178.276 177.584 0.098 0.000 1.082 43 A CA -0.218 51.829 52.037 0.015 0.000 0.786 43 A CB 0.350 19.331 19.000 -0.031 0.000 1.029 43 A HN 0.577 nan 8.150 nan 0.000 0.495 44 E N 0.270 120.478 120.200 0.014 0.000 2.349 44 E HA 0.295 4.651 4.350 0.011 0.000 0.262 44 E C -0.234 176.325 176.600 -0.069 0.000 1.088 44 E CA -0.589 55.800 56.400 -0.018 0.000 0.899 44 E CB 0.629 30.300 29.700 -0.048 0.000 1.044 44 E HN 0.497 nan 8.360 nan 0.000 0.420 45 I N 2.097 122.568 120.570 -0.165 0.000 2.618 45 I HA -0.011 4.166 4.170 0.011 0.000 0.284 45 I C 1.443 177.504 176.117 -0.092 0.000 1.146 45 I CA 1.076 62.237 61.300 -0.231 0.000 1.425 45 I CB -0.110 37.753 38.000 -0.229 0.000 1.383 45 I HN 0.945 nan 8.210 nan 0.000 0.562 46 G N 5.293 114.065 108.800 -0.047 0.000 2.179 46 G HA2 -0.332 3.635 3.960 0.011 0.000 0.260 46 G HA3 -0.332 3.635 3.960 0.011 0.000 0.260 46 G C 1.025 175.772 174.900 -0.254 0.000 0.977 46 G CA 0.529 45.565 45.100 -0.107 0.000 0.641 46 G HN 0.571 nan 8.290 nan 0.000 0.533 47 M N 0.097 119.548 119.600 -0.249 0.000 2.159 47 M HA 0.047 4.534 4.480 0.011 0.000 0.263 47 M C 0.892 176.817 176.300 -0.626 0.000 1.063 47 M CA 1.830 56.921 55.300 -0.348 0.000 1.110 47 M CB 0.110 32.568 32.600 -0.236 0.000 1.374 47 M HN 0.186 nan 8.290 nan 0.000 0.411 48 S N 0.010 115.321 115.700 -0.649 0.000 2.128 48 S HA 0.251 4.728 4.470 0.011 0.000 0.157 48 S C -1.901 172.101 174.600 -0.997 0.000 1.650 48 S CA -1.050 56.493 58.200 -1.095 0.000 1.269 48 S CB 0.808 63.616 63.200 -0.653 0.000 1.227 48 S HN 0.208 nan 8.310 nan 0.000 0.405 49 P HA -0.095 nan 4.420 nan 0.000 0.220 49 P C 0.900 178.065 177.300 -0.225 0.000 1.144 49 P CA 1.038 63.877 63.100 -0.434 0.000 0.800 49 P CB -0.206 31.319 31.700 -0.292 0.000 0.772 50 W N -0.473 120.815 121.300 -0.020 0.000 2.863 50 W HA 0.300 4.966 4.660 0.010 0.000 0.258 50 W C 0.829 177.372 176.519 0.040 0.000 1.298 50 W CA -0.474 56.868 57.345 -0.004 0.000 1.451 50 W CB -1.708 27.736 29.460 -0.027 0.000 1.107 50 W HN -0.152 nan 8.180 nan 0.000 0.641 51 Q N 2.193 122.026 119.800 0.055 0.000 2.315 51 Q HA 0.247 4.593 4.340 0.011 0.000 0.289 51 Q C -0.696 175.440 176.000 0.225 0.000 1.044 51 Q CA 0.502 56.381 55.803 0.128 0.000 0.920 51 Q CB 0.772 29.468 28.738 -0.069 0.000 1.214 51 Q HN 0.124 nan 8.270 nan 0.000 0.392 52 V N 5.118 125.201 119.914 0.282 0.000 2.962 52 V HA 0.501 4.627 4.120 0.011 0.000 0.313 52 V C -0.555 175.779 176.094 0.402 0.000 1.099 52 V CA -0.962 61.520 62.300 0.304 0.000 0.971 52 V CB 2.059 34.022 31.823 0.233 0.000 1.028 52 V HN 0.964 nan 8.190 nan 0.000 0.430 53 M N 3.883 123.675 119.600 0.321 0.000 2.311 53 M HA 0.540 5.027 4.480 0.011 0.000 0.325 53 M C -1.718 174.700 176.300 0.196 0.000 1.061 53 M CA -0.622 54.849 55.300 0.286 0.000 0.957 53 M CB 1.330 33.929 32.600 -0.001 0.000 1.646 53 M HN 0.482 nan 8.290 nan 0.000 0.434 54 L N 5.743 127.082 121.223 0.193 0.000 2.268 54 L HA 0.356 4.702 4.340 0.011 0.000 0.289 54 L C -1.284 175.662 176.870 0.127 0.000 1.064 54 L CA -0.060 54.856 54.840 0.127 0.000 0.824 54 L CB 0.367 42.476 42.059 0.083 0.000 1.202 54 L HN 0.708 nan 8.230 nan 0.000 0.433 55 F N 4.588 124.503 119.950 -0.059 0.000 2.436 55 F HA 0.398 4.931 4.527 0.010 0.000 0.340 55 F C 0.582 176.305 175.800 -0.129 0.000 1.113 55 F CA -0.596 57.352 58.000 -0.087 0.000 1.022 55 F CB 1.089 40.043 39.000 -0.077 0.000 1.128 55 F HN 0.348 nan 8.300 nan 0.000 0.466 56 R N 5.126 125.222 120.500 -0.673 0.000 2.340 56 R HA 0.155 4.502 4.340 0.011 0.000 0.300 56 R C 1.141 177.173 176.300 -0.446 0.000 1.069 56 R CA -0.155 55.629 56.100 -0.527 0.000 0.984 56 R CB 1.246 31.248 30.300 -0.496 0.000 1.003 56 R HN 0.861 nan 8.270 nan 0.000 0.459 57 K N 0.759 121.038 120.400 -0.201 0.000 1.985 57 K HA -0.094 4.233 4.320 0.011 0.000 0.210 57 K C 0.289 176.836 176.600 -0.088 0.000 1.047 57 K CA 1.693 57.936 56.287 -0.074 0.000 0.932 57 K CB 0.019 32.497 32.500 -0.037 0.000 0.716 57 K HN 0.638 nan 8.250 nan 0.000 0.439 58 S N 1.207 116.849 115.700 -0.095 0.000 2.668 58 S HA 0.342 4.818 4.470 0.011 0.000 0.277 58 S C -2.817 171.746 174.600 -0.062 0.000 1.170 58 S CA -1.558 56.600 58.200 -0.070 0.000 0.994 58 S CB 1.997 65.179 63.200 -0.030 0.000 1.051 58 S HN -0.018 nan 8.310 nan 0.000 0.484 59 P HA 0.202 nan 4.420 nan 0.000 0.280 59 P C -0.684 176.495 177.300 -0.202 0.000 1.244 59 P CA -0.325 62.718 63.100 -0.096 0.000 0.784 59 P CB 0.473 32.133 31.700 -0.067 0.000 0.913 60 Q N 2.629 122.323 119.800 -0.177 0.000 2.348 60 Q HA -0.022 4.325 4.340 0.011 0.000 0.280 60 Q C 0.394 176.083 176.000 -0.519 0.000 1.239 60 Q CA 1.032 56.639 55.803 -0.327 0.000 0.967 60 Q CB -0.382 28.422 28.738 0.111 0.000 1.307 60 Q HN 0.580 nan 8.270 nan 0.000 0.441 61 E N 0.827 120.452 120.200 -0.959 0.000 2.412 61 E HA 0.405 4.762 4.350 0.011 0.000 0.279 61 E C -1.395 174.862 176.600 -0.572 0.000 0.984 61 E CA -1.102 54.956 56.400 -0.569 0.000 0.788 61 E CB 0.863 30.410 29.700 -0.254 0.000 1.277 61 E HN 0.220 nan 8.360 nan 0.000 0.455 62 L N 2.763 123.889 121.223 -0.161 0.000 2.369 62 L HA 0.216 4.562 4.340 0.011 0.000 0.279 62 L C -0.388 176.480 176.870 -0.004 0.000 1.108 62 L CA 0.254 55.097 54.840 0.005 0.000 0.852 62 L CB 0.230 42.355 42.059 0.109 0.000 1.169 62 L HN 0.845 nan 8.230 nan 0.000 0.452 63 L N 3.836 125.055 121.223 -0.006 0.000 2.286 63 L HA 0.234 4.581 4.340 0.011 0.000 0.203 63 L C 0.462 177.396 176.870 0.107 0.000 1.068 63 L CA 0.234 55.088 54.840 0.024 0.000 0.811 63 L CB 0.244 42.256 42.059 -0.079 0.000 0.989 63 L HN 0.639 nan 8.230 nan 0.000 0.467 64 c N -2.098 116.576 118.600 0.125 0.000 3.249 64 c HA 0.599 5.175 4.570 0.011 0.000 0.350 64 c C 0.050 174.260 174.090 0.200 0.000 1.431 64 c CA -0.951 55.470 56.329 0.153 0.000 1.209 64 c CB 1.058 43.628 42.510 0.100 0.000 1.546 64 c HN 0.400 nan 8.230 nan 0.000 0.450 65 G N 0.049 108.964 108.800 0.192 0.000 2.461 65 G HA2 0.903 4.869 3.960 0.011 0.000 0.329 65 G HA3 0.903 4.869 3.960 0.011 0.000 0.329 65 G C -0.798 174.213 174.900 0.184 0.000 1.170 65 G CA 0.419 45.651 45.100 0.219 0.000 0.935 65 G HN 1.631 nan 8.290 nan 0.000 0.492 66 A N -0.462 122.480 122.820 0.204 0.000 2.564 66 A HA 0.881 5.207 4.320 0.011 0.000 0.291 66 A C -0.392 177.322 177.584 0.217 0.000 1.102 66 A CA 0.088 52.241 52.037 0.193 0.000 0.660 66 A CB 1.153 20.264 19.000 0.184 0.000 1.283 66 A HN 2.088 nan 8.150 nan 0.000 0.430 67 S N -0.714 115.116 115.700 0.216 0.000 2.569 67 S HA 0.705 5.182 4.470 0.011 0.000 0.280 67 S C -1.259 173.475 174.600 0.223 0.000 1.111 67 S CA -0.560 57.784 58.200 0.240 0.000 0.887 67 S CB 1.442 64.768 63.200 0.210 0.000 1.095 67 S HN 1.840 nan 8.310 nan 0.000 0.476 68 L N 3.169 124.536 121.223 0.239 0.000 2.255 68 L HA 0.556 4.903 4.340 0.011 0.000 0.289 68 L C 0.573 177.538 176.870 0.158 0.000 1.046 68 L CA -0.539 54.426 54.840 0.209 0.000 0.816 68 L CB 0.496 42.678 42.059 0.204 0.000 1.197 68 L HN 0.872 nan 8.230 nan 0.000 0.427 69 I N 1.186 121.857 120.570 0.167 0.000 3.854 69 I HA 0.335 4.512 4.170 0.011 0.000 0.312 69 I C 0.635 176.832 176.117 0.133 0.000 1.273 69 I CA 0.247 61.614 61.300 0.112 0.000 1.298 69 I CB 0.118 38.183 38.000 0.110 0.000 1.071 69 I HN 0.611 nan 8.210 nan 0.000 0.428 70 S N 1.092 116.930 115.700 0.229 0.000 2.752 70 S HA 0.230 4.707 4.470 0.011 0.000 0.284 70 S C -0.308 174.507 174.600 0.359 0.000 1.189 70 S CA 0.048 58.422 58.200 0.290 0.000 0.835 70 S CB 1.221 64.632 63.200 0.352 0.000 1.192 70 S HN 0.320 nan 8.310 nan 0.000 0.506 71 D N -0.105 120.511 120.400 0.359 0.000 2.363 71 D HA 0.137 4.783 4.640 0.011 0.000 0.226 71 D C 1.110 177.475 176.300 0.109 0.000 1.020 71 D CA 0.448 54.595 54.000 0.245 0.000 0.892 71 D CB -0.050 40.732 40.800 -0.030 0.000 0.900 71 D HN 0.466 nan 8.370 nan 0.000 0.531 72 R N -1.818 118.735 120.500 0.089 0.000 2.519 72 R HA 0.206 4.553 4.340 0.011 0.000 0.375 72 R C -1.062 175.058 176.300 -0.299 0.000 0.926 72 R CA -0.403 55.620 56.100 -0.129 0.000 1.166 72 R CB 0.611 30.764 30.300 -0.246 0.000 1.626 72 R HN 0.090 nan 8.270 nan 0.000 0.529 73 W N 0.632 121.994 121.300 0.102 0.000 2.619 73 W HA 0.451 5.118 4.660 0.011 0.000 0.327 73 W C -0.619 175.965 176.519 0.109 0.000 1.027 73 W CA -0.709 56.693 57.345 0.095 0.000 1.233 73 W CB 1.865 31.366 29.460 0.067 0.000 1.370 73 W HN -0.339 nan 8.180 nan 0.000 0.453 74 V N 5.169 125.300 119.914 0.363 0.000 2.459 74 V HA 0.419 4.545 4.120 0.011 0.000 0.295 74 V C -0.704 175.562 176.094 0.286 0.000 1.029 74 V CA -0.997 61.468 62.300 0.275 0.000 0.874 74 V CB 1.487 33.433 31.823 0.206 0.000 0.985 74 V HN 0.322 nan 8.190 nan 0.000 0.438 75 L N 4.881 126.249 121.223 0.242 0.000 2.296 75 L HA 0.850 5.197 4.340 0.011 0.000 0.286 75 L C -0.115 176.874 176.870 0.198 0.000 1.023 75 L CA 0.868 55.845 54.840 0.228 0.000 0.812 75 L CB 1.639 43.820 42.059 0.203 0.000 1.223 75 L HN 0.829 nan 8.230 nan 0.000 0.421 76 T N 3.135 117.798 114.554 0.183 0.000 2.787 76 T HA 0.808 5.165 4.350 0.011 0.000 0.297 76 T C -0.992 173.752 174.700 0.073 0.000 1.221 76 T CA -0.056 62.120 62.100 0.126 0.000 1.006 76 T CB 1.254 70.185 68.868 0.106 0.000 1.328 76 T HN 0.913 nan 8.240 nan 0.000 0.509 77 A N 0.876 123.688 122.820 -0.013 0.000 2.407 77 A HA 0.663 4.989 4.320 0.011 0.000 0.248 77 A C 1.514 178.968 177.584 -0.216 0.000 1.082 77 A CA 0.402 52.370 52.037 -0.115 0.000 0.785 77 A CB -0.106 18.757 19.000 -0.229 0.000 1.020 77 A HN 1.186 nan 8.150 nan 0.000 0.489 78 A N 0.957 123.601 122.820 -0.294 0.000 1.897 78 A HA -0.082 4.245 4.320 0.011 0.000 0.215 78 A C 1.829 179.214 177.584 -0.332 0.000 1.181 78 A CA 1.523 53.320 52.037 -0.399 0.000 0.620 78 A CB -1.093 17.400 19.000 -0.845 0.000 0.821 78 A HN 1.137 nan 8.150 nan 0.000 0.443 79 H N -1.071 117.849 119.070 -0.251 0.000 2.492 79 H HA -0.184 4.379 4.556 0.012 0.000 0.296 79 H C 1.854 177.209 175.328 0.046 0.000 1.095 79 H CA 1.570 57.608 56.048 -0.016 0.000 1.281 79 H CB -0.820 28.883 29.762 -0.098 0.000 1.374 79 H HN 0.421 nan 8.280 nan 0.000 0.545 80 c N 0.527 118.901 118.600 -0.376 0.000 2.435 80 c HA -0.035 4.541 4.570 0.011 0.000 0.279 80 c C 2.723 176.908 174.090 0.158 0.000 1.321 80 c CA 0.301 56.574 56.329 -0.094 0.000 1.752 80 c CB -0.711 41.714 42.510 -0.143 0.000 1.959 80 c HN 0.431 nan 8.230 nan 0.000 0.500 81 L N -1.114 120.177 121.223 0.113 0.000 2.253 81 L HA 0.349 4.696 4.340 0.011 0.000 0.205 81 L C 0.287 177.242 176.870 0.143 0.000 1.078 81 L CA 1.200 56.167 54.840 0.212 0.000 0.805 81 L CB -0.530 41.611 42.059 0.136 0.000 0.963 81 L HN 0.211 nan 8.230 nan 0.000 0.459 82 L N -1.104 120.189 121.223 0.117 0.000 2.438 82 L HA 0.496 4.842 4.340 0.011 0.000 0.270 82 L C -1.910 175.065 176.870 0.174 0.000 0.972 82 L CA -0.509 54.377 54.840 0.075 0.000 0.831 82 L CB 1.867 43.973 42.059 0.078 0.000 1.273 82 L HN 0.045 nan 8.230 nan 0.000 0.405 83 Y N 7.055 127.231 120.300 -0.208 0.000 2.462 83 Y HA 0.363 4.919 4.550 0.011 0.000 0.316 83 Y C -2.532 173.130 175.900 -0.396 0.000 1.163 83 Y CA -1.729 56.193 58.100 -0.296 0.000 1.421 83 Y CB 0.889 39.273 38.460 -0.126 0.000 1.149 83 Y HN 0.490 nan 8.280 nan 0.000 0.513 84 P HA -0.153 nan 4.420 nan 0.000 0.217 84 P C -1.398 175.566 177.300 -0.559 0.000 1.158 84 P CA 2.202 64.876 63.100 -0.710 0.000 0.887 84 P CB -0.408 30.691 31.700 -1.002 0.000 0.792 85 P HA -0.163 nan 4.420 nan 0.000 0.218 85 P C 0.530 177.726 177.300 -0.175 0.000 1.154 85 P CA 1.378 64.140 63.100 -0.564 0.000 0.872 85 P CB -0.447 30.677 31.700 -0.961 0.000 0.790 86 W N -0.277 120.821 121.300 -0.336 0.000 3.151 86 W HA 0.192 4.859 4.660 0.011 0.000 0.424 86 W C 0.143 176.601 176.519 -0.102 0.000 1.012 86 W CA -0.722 56.577 57.345 -0.076 0.000 2.018 86 W CB -1.443 28.106 29.460 0.147 0.000 1.087 86 W HN 0.125 nan 8.180 nan 0.000 0.740 87 D N 0.170 120.578 120.400 0.013 0.000 2.931 87 D HA -0.241 4.406 4.640 0.011 0.000 0.228 87 D C 0.471 176.699 176.300 -0.120 0.000 1.180 87 D CA 1.176 55.134 54.000 -0.070 0.000 0.784 87 D CB -0.600 40.175 40.800 -0.042 0.000 1.093 87 D HN 0.279 nan 8.370 nan 0.000 0.421 88 K N 0.939 121.276 120.400 -0.105 0.000 2.172 88 K HA 0.325 4.652 4.320 0.011 0.000 0.276 88 K C -0.181 176.220 176.600 -0.331 0.000 1.013 88 K CA -0.442 55.692 56.287 -0.255 0.000 0.913 88 K CB 0.795 33.278 32.500 -0.028 0.000 1.055 88 K HN -0.050 nan 8.250 nan 0.000 0.461 89 N N 4.201 122.567 118.700 -0.557 0.000 3.560 89 N HA 0.117 4.864 4.740 0.011 0.000 0.183 89 N C -1.982 173.356 175.510 -0.286 0.000 1.495 89 N CA -0.372 52.484 53.050 -0.323 0.000 0.793 89 N CB -0.299 38.062 38.487 -0.211 0.000 1.681 89 N HN 0.318 nan 8.380 nan 0.000 0.667 90 F N 0.456 120.412 119.950 0.011 0.000 2.378 90 F HA 0.598 5.131 4.527 0.011 0.000 0.325 90 F C 1.679 177.477 175.800 -0.002 0.000 1.097 90 F CA -0.151 57.852 58.000 0.005 0.000 1.079 90 F CB 1.157 40.164 39.000 0.011 0.000 1.240 90 F HN 0.151 nan 8.300 nan 0.000 0.519 91 T N -1.961 112.724 114.554 0.219 0.000 2.905 91 T HA 0.356 4.712 4.350 0.011 0.000 0.283 91 T C 0.712 175.451 174.700 0.066 0.000 1.031 91 T CA -0.728 61.431 62.100 0.098 0.000 1.002 91 T CB 1.376 70.278 68.868 0.057 0.000 1.200 91 T HN 0.422 nan 8.240 nan 0.000 0.560 92 E N 0.627 120.839 120.200 0.020 0.000 2.097 92 E HA -0.146 4.211 4.350 0.011 0.000 0.196 92 E C 1.832 178.434 176.600 0.003 0.000 1.000 92 E CA 1.446 57.847 56.400 0.000 0.000 0.804 92 E CB -0.405 29.280 29.700 -0.024 0.000 0.740 92 E HN 0.545 nan 8.360 nan 0.000 0.454 93 N N 0.438 119.143 118.700 0.009 0.000 2.453 93 N HA -0.092 4.655 4.740 0.011 0.000 0.183 93 N C 0.601 176.116 175.510 0.008 0.000 1.041 93 N CA 0.825 53.880 53.050 0.008 0.000 0.900 93 N CB 0.031 38.524 38.487 0.010 0.000 0.961 93 N HN 0.148 nan 8.380 nan 0.000 0.443 94 D N -0.077 120.335 120.400 0.020 0.000 2.277 94 D HA 0.002 4.649 4.640 0.011 0.000 0.208 94 D C 0.676 176.918 176.300 -0.097 0.000 0.962 94 D CA 0.590 54.589 54.000 -0.001 0.000 0.865 94 D CB 0.271 41.131 40.800 0.100 0.000 0.939 94 D HN 0.275 nan 8.370 nan 0.000 0.510 95 L N -2.278 118.892 121.223 -0.089 0.000 2.322 95 L HA 0.573 4.919 4.340 0.011 0.000 0.252 95 L C -0.805 176.053 176.870 -0.019 0.000 1.055 95 L CA -0.954 53.823 54.840 -0.105 0.000 0.849 95 L CB 1.614 43.551 42.059 -0.204 0.000 1.446 95 L HN -0.285 nan 8.230 nan 0.000 0.416 96 L N 0.643 121.885 121.223 0.033 0.000 2.341 96 L HA 0.677 5.024 4.340 0.011 0.000 0.267 96 L C -0.749 176.178 176.870 0.095 0.000 1.009 96 L CA -1.021 53.865 54.840 0.077 0.000 0.819 96 L CB 2.638 44.773 42.059 0.127 0.000 1.323 96 L HN 0.320 nan 8.230 nan 0.000 0.425 97 V N 2.624 122.582 119.914 0.074 0.000 2.357 97 V HA 0.415 4.541 4.120 0.011 0.000 0.284 97 V C -0.360 175.775 176.094 0.069 0.000 1.018 97 V CA -0.460 61.891 62.300 0.085 0.000 0.841 97 V CB 1.616 33.487 31.823 0.080 0.000 0.991 97 V HN 0.644 nan 8.190 nan 0.000 0.437 98 R N 6.120 126.657 120.500 0.063 0.000 2.246 98 R HA 0.600 4.946 4.340 0.011 0.000 0.332 98 R C -0.893 175.441 176.300 0.056 0.000 0.974 98 R CA -0.380 55.727 56.100 0.012 0.000 0.837 98 R CB 1.460 31.697 30.300 -0.106 0.000 1.145 98 R HN 0.580 nan 8.270 nan 0.000 0.467 99 I N 0.971 121.584 120.570 0.073 0.000 2.428 99 I HA 0.318 4.495 4.170 0.011 0.000 0.296 99 I C 1.241 177.415 176.117 0.094 0.000 0.985 99 I CA -0.006 61.361 61.300 0.112 0.000 1.260 99 I CB 1.758 39.836 38.000 0.130 0.000 1.389 99 I HN 0.890 nan 8.210 nan 0.000 0.484 100 G N 3.537 112.413 108.800 0.125 0.000 2.159 100 G HA2 -0.236 3.730 3.960 0.011 0.000 0.256 100 G HA3 -0.236 3.730 3.960 0.011 0.000 0.256 100 G C 0.268 175.215 174.900 0.079 0.000 0.977 100 G CA -0.303 44.867 45.100 0.117 0.000 0.652 100 G HN 0.592 nan 8.290 nan 0.000 0.531 101 K N -1.053 119.407 120.400 0.100 0.000 2.219 101 K HA 0.501 4.827 4.320 0.011 0.000 0.258 101 K C 0.819 177.592 176.600 0.288 0.000 1.008 101 K CA 0.214 56.544 56.287 0.071 0.000 0.928 101 K CB 0.814 33.235 32.500 -0.133 0.000 0.983 101 K HN 0.380 nan 8.250 nan 0.000 0.484 102 H N -0.643 118.489 119.070 0.103 0.000 2.276 102 H HA 0.076 4.639 4.556 0.011 0.000 0.199 102 H C -0.026 175.444 175.328 0.238 0.000 0.867 102 H CA 0.247 56.406 56.048 0.186 0.000 0.948 102 H CB 0.410 30.182 29.762 0.016 0.000 1.251 102 H HN 0.478 nan 8.280 nan 0.000 0.388 103 S N 0.737 116.431 115.700 -0.010 0.000 2.537 103 S HA 0.193 4.670 4.470 0.011 0.000 0.275 103 S C 1.341 175.777 174.600 -0.273 0.000 1.272 103 S CA -0.483 57.653 58.200 -0.107 0.000 1.050 103 S CB 1.629 64.787 63.200 -0.069 0.000 0.961 103 S HN 0.540 nan 8.310 nan 0.000 0.496 104 R N 1.974 122.301 120.500 -0.289 0.000 2.061 104 R HA -0.081 4.266 4.340 0.011 0.000 0.230 104 R C 2.028 178.122 176.300 -0.343 0.000 1.140 104 R CA 2.290 58.078 56.100 -0.521 0.000 0.940 104 R CB -0.975 29.206 30.300 -0.199 0.000 0.839 104 R HN 0.891 nan 8.270 nan 0.000 0.429 105 T N -1.457 112.995 114.554 -0.171 0.000 3.035 105 T HA 0.118 4.474 4.350 0.011 0.000 0.259 105 T C 1.203 175.844 174.700 -0.099 0.000 1.078 105 T CA -0.187 61.851 62.100 -0.103 0.000 1.132 105 T CB -0.019 68.826 68.868 -0.038 0.000 0.900 105 T HN -0.016 nan 8.240 nan 0.000 0.480 106 R N 1.395 121.835 120.500 -0.100 0.000 2.340 106 R HA 0.138 4.485 4.340 0.011 0.000 0.300 106 R C -1.061 175.190 176.300 -0.082 0.000 1.069 106 R CA -0.671 55.388 56.100 -0.069 0.000 0.984 106 R CB 0.112 30.375 30.300 -0.062 0.000 1.003 106 R HN 0.464 nan 8.270 nan 0.000 0.459 107 Y N 4.287 124.492 120.300 -0.158 0.000 2.644 107 Y HA 0.026 4.583 4.550 0.010 0.000 0.354 107 Y C -0.390 175.430 175.900 -0.134 0.000 1.166 107 Y CA -0.036 57.959 58.100 -0.175 0.000 1.591 107 Y CB 0.014 38.381 38.460 -0.156 0.000 1.346 107 Y HN 0.545 nan 8.280 nan 0.000 0.497 108 E N 5.971 125.888 120.200 -0.470 0.000 1.833 108 E HA -0.035 4.321 4.350 0.011 0.000 0.258 108 E C 0.028 176.238 176.600 -0.650 0.000 1.257 108 E CA -0.026 56.100 56.400 -0.456 0.000 1.003 108 E CB 0.010 29.528 29.700 -0.303 0.000 1.068 108 E HN 0.549 nan 8.360 nan 0.000 0.422 109 R N 2.725 122.834 120.500 -0.653 0.000 2.538 109 R HA -0.104 4.242 4.340 0.011 0.000 0.282 109 R C 0.230 176.364 176.300 -0.277 0.000 1.009 109 R CA 0.418 56.214 56.100 -0.507 0.000 1.063 109 R CB 0.155 30.317 30.300 -0.230 0.000 0.945 109 R HN 0.517 nan 8.270 nan 0.000 0.414 110 N N 1.725 120.308 118.700 -0.195 0.000 2.951 110 N HA -0.264 4.483 4.740 0.011 0.000 0.218 110 N C 0.431 175.886 175.510 -0.091 0.000 0.858 110 N CA 2.050 55.041 53.050 -0.099 0.000 1.050 110 N CB -0.971 37.474 38.487 -0.071 0.000 1.012 110 N HN 0.610 nan 8.380 nan 0.000 0.611 111 I N 0.795 121.259 120.570 -0.176 0.000 2.900 111 I HA -0.006 4.171 4.170 0.011 0.000 0.251 111 I C 1.146 177.197 176.117 -0.111 0.000 1.102 111 I CA 0.149 61.344 61.300 -0.175 0.000 1.457 111 I CB 0.046 37.826 38.000 -0.366 0.000 1.285 111 I HN 0.186 nan 8.210 nan 0.000 0.459 112 E N 2.561 122.652 120.200 -0.182 0.000 2.349 112 E HA 0.252 4.609 4.350 0.011 0.000 0.265 112 E C -0.817 175.753 176.600 -0.049 0.000 1.064 112 E CA -0.555 55.780 56.400 -0.108 0.000 0.886 112 E CB 0.873 30.475 29.700 -0.165 0.000 1.036 112 E HN -0.061 nan 8.360 nan 0.000 0.413 113 K N 2.877 123.286 120.400 0.015 0.000 2.426 113 K HA 0.428 4.755 4.320 0.011 0.000 0.254 113 K C -0.735 175.895 176.600 0.050 0.000 0.936 113 K CA -0.600 55.714 56.287 0.045 0.000 0.801 113 K CB 1.666 34.203 32.500 0.062 0.000 1.139 113 K HN 0.573 nan 8.250 nan 0.000 0.424 114 I N 1.902 122.506 120.570 0.058 0.000 2.336 114 I HA 0.241 4.418 4.170 0.011 0.000 0.292 114 I C 0.129 176.266 176.117 0.034 0.000 0.991 114 I CA -0.262 61.061 61.300 0.039 0.000 1.227 114 I CB 1.625 39.641 38.000 0.027 0.000 1.366 114 I HN 0.455 nan 8.210 nan 0.000 0.466 115 S N 6.085 121.805 115.700 0.033 0.000 2.715 115 S HA 0.703 5.180 4.470 0.011 0.000 0.307 115 S C -0.506 174.104 174.600 0.017 0.000 1.119 115 S CA -1.027 57.187 58.200 0.022 0.000 0.937 115 S CB 2.091 65.304 63.200 0.022 0.000 1.150 115 S HN 0.437 nan 8.310 nan 0.000 0.521 116 M N 1.344 120.946 119.600 0.003 0.000 2.578 116 M HA 0.490 4.976 4.480 0.011 0.000 0.321 116 M C -1.250 175.041 176.300 -0.014 0.000 1.182 116 M CA -0.579 54.720 55.300 -0.002 0.000 0.965 116 M CB 1.139 33.734 32.600 -0.007 0.000 1.694 116 M HN 0.376 nan 8.290 nan 0.000 0.461 117 L N 1.397 122.611 121.223 -0.014 0.000 2.275 117 L HA 0.269 4.615 4.340 0.011 0.000 0.288 117 L C 1.119 177.964 176.870 -0.042 0.000 1.046 117 L CA -0.087 54.738 54.840 -0.026 0.000 0.805 117 L CB 1.170 43.223 42.059 -0.010 0.000 1.193 117 L HN 0.870 nan 8.230 nan 0.000 0.426 118 E N 2.270 122.430 120.200 -0.067 0.000 2.030 118 E HA -0.017 4.340 4.350 0.011 0.000 0.189 118 E C 0.019 176.572 176.600 -0.079 0.000 0.974 118 E CA 0.812 57.172 56.400 -0.068 0.000 0.807 118 E CB 0.638 30.288 29.700 -0.084 0.000 0.771 118 E HN 0.350 nan 8.360 nan 0.000 0.451 119 K N 0.219 120.559 120.400 -0.100 0.000 2.464 119 K HA 0.452 4.779 4.320 0.011 0.000 0.253 119 K C -1.430 175.040 176.600 -0.217 0.000 0.933 119 K CA -0.394 55.773 56.287 -0.200 0.000 0.801 119 K CB 1.679 34.030 32.500 -0.249 0.000 1.271 119 K HN 0.001 nan 8.250 nan 0.000 0.430 120 I N 4.331 124.711 120.570 -0.316 0.000 2.354 120 I HA 0.334 4.510 4.170 0.011 0.000 0.292 120 I C -0.951 174.972 176.117 -0.323 0.000 0.989 120 I CA -0.894 60.314 61.300 -0.152 0.000 1.188 120 I CB 0.987 38.965 38.000 -0.037 0.000 1.342 120 I HN 0.548 nan 8.210 nan 0.000 0.457 121 Y N 6.652 127.058 120.300 0.176 0.000 2.345 121 Y HA 0.503 5.058 4.550 0.008 0.000 0.331 121 Y C -0.040 176.080 175.900 0.366 0.000 0.959 121 Y CA -0.550 57.684 58.100 0.225 0.000 1.204 121 Y CB 1.226 39.802 38.460 0.192 0.000 1.135 121 Y HN 0.361 nan 8.280 nan 0.000 0.477 122 I N 2.753 123.544 120.570 0.368 0.000 2.566 122 I HA 0.164 4.341 4.170 0.011 0.000 0.303 122 I C 0.408 176.630 176.117 0.174 0.000 0.983 122 I CA -0.853 60.596 61.300 0.248 0.000 1.235 122 I CB 0.701 38.800 38.000 0.165 0.000 1.386 122 I HN 0.566 nan 8.210 nan 0.000 0.494 123 H N 7.219 126.138 119.070 -0.251 0.000 2.964 123 H HA 0.062 4.626 4.556 0.012 0.000 0.328 123 H C -1.668 173.588 175.328 -0.120 0.000 1.030 123 H CA -1.359 54.352 56.048 -0.561 0.000 1.445 123 H CB 1.276 30.613 29.762 -0.708 0.000 1.449 123 H HN 0.342 nan 8.280 nan 0.000 0.581 124 P HA -0.108 nan 4.420 nan 0.000 0.223 124 P C 0.331 177.765 177.300 0.224 0.000 1.144 124 P CA 1.138 64.309 63.100 0.118 0.000 0.783 124 P CB 0.394 32.127 31.700 0.055 0.000 0.771 125 R N -0.877 119.895 120.500 0.454 0.000 2.816 125 R HA 0.153 4.500 4.340 0.011 0.000 0.382 125 R C -0.267 176.064 176.300 0.053 0.000 1.140 125 R CA -0.741 55.465 56.100 0.177 0.000 1.050 125 R CB -0.241 30.124 30.300 0.109 0.000 1.396 125 R HN 0.120 nan 8.270 nan 0.000 0.583 126 Y N 2.133 122.440 120.300 0.012 0.000 2.584 126 Y HA 0.101 4.658 4.550 0.011 0.000 0.351 126 Y C 0.068 175.950 175.900 -0.030 0.000 1.030 126 Y CA -1.240 56.858 58.100 -0.004 0.000 1.332 126 Y CB 0.060 38.597 38.460 0.128 0.000 1.148 126 Y HN -0.035 nan 8.280 nan 0.000 0.528 127 N N 7.966 126.522 118.700 -0.239 0.000 2.739 127 N HA -0.031 4.716 4.740 0.011 0.000 0.266 127 N C 0.684 175.835 175.510 -0.598 0.000 1.168 127 N CA -0.179 52.591 53.050 -0.467 0.000 1.055 127 N CB -0.248 38.062 38.487 -0.296 0.000 1.393 127 N HN 0.896 nan 8.380 nan 0.000 0.514 128 W N 3.034 123.853 121.300 -0.802 0.000 3.003 128 W HA 0.106 4.772 4.660 0.011 0.000 0.257 128 W C 0.590 176.934 176.519 -0.291 0.000 1.308 128 W CA -0.306 56.665 57.345 -0.624 0.000 1.529 128 W CB -0.252 28.791 29.460 -0.696 0.000 1.115 128 W HN 0.286 nan 8.180 nan 0.000 0.659 129 R N 0.801 120.845 120.500 -0.760 0.000 2.193 129 R HA 0.037 4.384 4.340 0.011 0.000 0.213 129 R C 1.783 177.894 176.300 -0.315 0.000 1.055 129 R CA 1.226 56.996 56.100 -0.549 0.000 0.995 129 R CB -0.002 29.794 30.300 -0.839 0.000 0.893 129 R HN 0.330 nan 8.270 nan 0.000 0.459 130 E N 0.808 120.809 120.200 -0.332 0.000 2.949 130 E HA -0.019 4.337 4.350 0.011 0.000 0.182 130 E C 0.315 176.726 176.600 -0.315 0.000 1.154 130 E CA 0.227 56.459 56.400 -0.279 0.000 1.205 130 E CB 0.403 29.944 29.700 -0.265 0.000 1.865 130 E HN 0.265 nan 8.360 nan 0.000 0.516 131 N N 0.782 119.286 118.700 -0.327 0.000 2.177 131 N HA 0.121 4.867 4.740 0.011 0.000 0.218 131 N C 0.265 175.541 175.510 -0.390 0.000 1.182 131 N CA -0.023 52.763 53.050 -0.440 0.000 0.882 131 N CB 0.550 38.840 38.487 -0.328 0.000 1.052 131 N HN 0.363 nan 8.380 nan 0.000 0.519 132 L N 0.033 121.124 121.223 -0.219 0.000 3.898 132 L HA -0.229 4.118 4.340 0.011 0.000 0.407 132 L C -0.604 176.346 176.870 0.133 0.000 1.207 132 L CA 0.507 55.372 54.840 0.042 0.000 0.931 132 L CB -1.739 40.340 42.059 0.033 0.000 2.014 132 L HN 0.249 nan 8.230 nan 0.000 0.858 133 D N 1.276 121.682 120.400 0.010 0.000 2.458 133 D HA 0.202 4.849 4.640 0.011 0.000 0.243 133 D C 1.016 177.336 176.300 0.032 0.000 1.146 133 D CA 0.549 54.556 54.000 0.011 0.000 0.877 133 D CB 0.425 41.185 40.800 -0.066 0.000 1.176 133 D HN 0.216 nan 8.370 nan 0.000 0.461 134 R N 1.765 122.255 120.500 -0.017 0.000 3.418 134 R HA -0.186 4.160 4.340 0.011 0.000 0.274 134 R C -0.806 175.467 176.300 -0.045 0.000 1.108 134 R CA 0.528 56.534 56.100 -0.157 0.000 0.741 134 R CB -1.652 28.336 30.300 -0.520 0.000 1.223 134 R HN 0.495 nan 8.270 nan 0.000 0.434 135 D N 1.458 121.897 120.400 0.064 0.000 2.489 135 D HA 0.254 4.901 4.640 0.011 0.000 0.237 135 D C -0.094 176.169 176.300 -0.062 0.000 1.212 135 D CA 0.445 54.440 54.000 -0.009 0.000 1.058 135 D CB 0.056 40.965 40.800 0.182 0.000 1.098 135 D HN 0.387 nan 8.370 nan 0.000 0.509 136 I N 0.945 121.426 120.570 -0.148 0.000 2.913 136 I HA 0.688 4.865 4.170 0.011 0.000 0.302 136 I C -1.873 174.229 176.117 -0.025 0.000 1.246 136 I CA -0.651 60.632 61.300 -0.029 0.000 1.010 136 I CB 1.838 39.869 38.000 0.050 0.000 1.259 136 I HN 0.280 nan 8.210 nan 0.000 0.434 137 A N 6.584 129.512 122.820 0.180 0.000 2.594 137 A HA 0.719 5.045 4.320 0.011 0.000 0.296 137 A C -2.161 175.681 177.584 0.429 0.000 1.061 137 A CA -0.483 51.752 52.037 0.329 0.000 0.689 137 A CB 1.489 20.584 19.000 0.158 0.000 1.280 137 A HN 0.628 nan 8.150 nan 0.000 0.406 138 L N 1.356 122.904 121.223 0.541 0.000 2.334 138 L HA 0.752 5.099 4.340 0.011 0.000 0.272 138 L C -0.268 176.903 176.870 0.501 0.000 1.020 138 L CA -0.453 54.665 54.840 0.464 0.000 0.812 138 L CB 1.935 44.173 42.059 0.300 0.000 1.264 138 L HN 0.781 nan 8.230 nan 0.000 0.439 139 M N 2.810 122.707 119.600 0.495 0.000 2.326 139 M HA 0.359 4.845 4.480 0.011 0.000 0.292 139 M C -0.971 175.441 176.300 0.188 0.000 1.081 139 M CA -0.507 54.982 55.300 0.314 0.000 0.919 139 M CB 2.480 35.196 32.600 0.193 0.000 1.634 139 M HN 0.334 nan 8.290 nan 0.000 0.451 140 K N 4.285 124.635 120.400 -0.083 0.000 2.263 140 K HA 0.557 4.884 4.320 0.011 0.000 0.272 140 K C -0.988 175.436 176.600 -0.293 0.000 1.033 140 K CA -0.452 55.494 56.287 -0.569 0.000 0.884 140 K CB 0.936 33.007 32.500 -0.715 0.000 1.107 140 K HN 0.722 nan 8.250 nan 0.000 0.460 141 L N 3.962 125.022 121.223 -0.271 0.000 2.467 141 L HA 0.050 4.397 4.340 0.011 0.000 0.270 141 L C 1.653 178.438 176.870 -0.142 0.000 1.205 141 L CA 0.050 54.807 54.840 -0.139 0.000 0.828 141 L CB 0.436 42.442 42.059 -0.088 0.000 1.101 141 L HN 0.743 nan 8.230 nan 0.000 0.479 142 K N 0.952 121.303 120.400 -0.082 0.000 2.025 142 K HA -0.101 4.226 4.320 0.011 0.000 0.207 142 K C -0.212 176.350 176.600 -0.064 0.000 1.049 142 K CA 1.378 57.624 56.287 -0.067 0.000 0.933 142 K CB 0.259 32.735 32.500 -0.040 0.000 0.714 142 K HN 0.498 nan 8.250 nan 0.000 0.438 143 K N 0.217 120.585 120.400 -0.053 0.000 2.422 143 K HA 0.377 4.704 4.320 0.011 0.000 0.251 143 K C -2.773 173.798 176.600 -0.048 0.000 0.933 143 K CA -2.350 53.908 56.287 -0.047 0.000 0.798 143 K CB 1.300 33.782 32.500 -0.031 0.000 1.238 143 K HN -0.243 nan 8.250 nan 0.000 0.428 144 P HA -0.079 nan 4.420 nan 0.000 0.269 144 P C -0.671 176.606 177.300 -0.039 0.000 1.211 144 P CA -0.625 62.443 63.100 -0.054 0.000 0.781 144 P CB 0.485 32.141 31.700 -0.074 0.000 0.877 145 V N 0.821 120.724 119.914 -0.020 0.000 2.850 145 V HA 0.748 4.875 4.120 0.011 0.000 0.315 145 V C -0.654 175.397 176.094 -0.073 0.000 1.064 145 V CA -0.893 61.415 62.300 0.013 0.000 0.979 145 V CB 1.512 33.400 31.823 0.108 0.000 1.039 145 V HN 0.660 nan 8.190 nan 0.000 0.452 146 A N 4.716 127.517 122.820 -0.032 0.000 2.292 146 A HA 0.774 5.100 4.320 0.011 0.000 0.319 146 A C -0.668 176.971 177.584 0.092 0.000 1.206 146 A CA -0.472 51.506 52.037 -0.099 0.000 0.835 146 A CB 0.287 19.260 19.000 -0.045 0.000 1.164 146 A HN 0.658 nan 8.150 nan 0.000 0.505 147 F N 1.629 121.619 119.950 0.067 0.000 2.450 147 F HA 0.515 5.050 4.527 0.013 0.000 0.339 147 F C 1.339 177.181 175.800 0.071 0.000 1.146 147 F CA -0.080 57.979 58.000 0.097 0.000 1.267 147 F CB 0.811 39.903 39.000 0.154 0.000 1.178 147 F HN 0.753 nan 8.300 nan 0.000 0.585 148 S N -0.548 115.308 115.700 0.260 0.000 2.843 148 S HA 0.354 4.831 4.470 0.011 0.000 0.301 148 S C 0.058 174.609 174.600 -0.081 0.000 1.206 148 S CA -0.736 57.510 58.200 0.076 0.000 0.875 148 S CB 1.232 64.482 63.200 0.083 0.000 1.248 148 S HN 0.325 nan 8.310 nan 0.000 0.555 149 D N 0.109 120.310 120.400 -0.332 0.000 2.264 149 D HA 0.060 4.707 4.640 0.011 0.000 0.208 149 D C 0.806 176.734 176.300 -0.621 0.000 0.966 149 D CA 1.471 55.134 54.000 -0.562 0.000 0.864 149 D CB -0.312 40.003 40.800 -0.809 0.000 0.933 149 D HN 0.630 nan 8.370 nan 0.000 0.499 150 Y N -0.683 119.593 120.300 -0.039 0.000 2.467 150 Y HA 0.371 4.927 4.550 0.011 0.000 0.250 150 Y C 0.603 176.486 175.900 -0.027 0.000 1.155 150 Y CA -0.246 57.819 58.100 -0.058 0.000 1.249 150 Y CB 0.750 39.182 38.460 -0.046 0.000 1.146 150 Y HN -0.214 nan 8.280 nan 0.000 0.524 151 I N 0.451 121.085 120.570 0.107 0.000 2.468 151 I HA 0.327 4.504 4.170 0.011 0.000 0.284 151 I C -1.281 174.902 176.117 0.111 0.000 1.038 151 I CA -0.507 60.876 61.300 0.138 0.000 1.083 151 I CB 1.420 39.554 38.000 0.224 0.000 1.223 151 I HN 0.039 nan 8.210 nan 0.000 0.443 152 H N 7.041 126.020 119.070 -0.152 0.000 3.038 152 H HA 0.482 5.045 4.556 0.012 0.000 0.362 152 H C -2.923 172.311 175.328 -0.156 0.000 1.167 152 H CA -1.246 54.585 56.048 -0.361 0.000 1.197 152 H CB 3.159 32.813 29.762 -0.179 0.000 1.840 152 H HN 0.181 nan 8.280 nan 0.000 0.540 153 P HA 0.166 nan 4.420 nan 0.000 0.277 153 P C -0.730 176.531 177.300 -0.066 0.000 1.240 153 P CA -0.405 62.568 63.100 -0.212 0.000 0.798 153 P CB 1.669 33.186 31.700 -0.306 0.000 0.979 154 V N 2.410 122.246 119.914 -0.129 0.000 2.716 154 V HA 0.286 4.413 4.120 0.011 0.000 0.304 154 V C -0.172 175.742 176.094 -0.301 0.000 1.053 154 V CA -0.482 61.523 62.300 -0.492 0.000 0.984 154 V CB 1.195 32.424 31.823 -0.990 0.000 1.021 154 V HN 0.695 nan 8.190 nan 0.000 0.467 155 C N 5.891 124.973 119.300 -0.364 0.000 2.459 155 C HA 0.506 4.972 4.460 0.011 0.000 0.374 155 C C -0.087 174.889 174.990 -0.022 0.000 1.241 155 C CA -0.951 57.925 59.018 -0.237 0.000 2.352 155 C CB 0.341 27.771 27.740 -0.517 0.000 2.490 155 C HN 0.622 nan 8.230 nan 0.000 0.583 156 L N 4.766 126.058 121.223 0.116 0.000 2.307 156 L HA 0.511 4.858 4.340 0.011 0.000 0.282 156 L C -1.640 175.437 176.870 0.345 0.000 1.051 156 L CA -2.077 52.887 54.840 0.208 0.000 0.804 156 L CB 0.602 42.751 42.059 0.150 0.000 1.197 156 L HN 0.510 nan 8.230 nan 0.000 0.431 157 P HA 0.184 nan 4.420 nan 0.000 0.272 157 P C -1.308 176.041 177.300 0.082 0.000 1.230 157 P CA -0.411 62.747 63.100 0.097 0.000 0.788 157 P CB 0.810 32.496 31.700 -0.024 0.000 0.949 158 D N -0.552 119.761 120.400 -0.145 0.000 2.272 158 D HA 0.240 4.886 4.640 0.011 0.000 0.247 158 D C 1.338 177.302 176.300 -0.561 0.000 0.990 158 D CA -0.989 52.929 54.000 -0.137 0.000 0.931 158 D CB 1.013 41.763 40.800 -0.084 0.000 1.195 158 D HN 0.136 nan 8.370 nan 0.000 0.477 159 R N 0.197 120.312 120.500 -0.641 0.000 2.153 159 R HA -0.257 4.090 4.340 0.011 0.000 0.252 159 R C 0.853 176.824 176.300 -0.547 0.000 1.158 159 R CA 1.806 57.360 56.100 -0.910 0.000 0.975 159 R CB -0.125 30.071 30.300 -0.173 0.000 0.871 159 R HN 0.595 nan 8.270 nan 0.000 0.450 160 E N -0.781 119.209 120.200 -0.350 0.000 2.015 160 E HA -0.073 4.284 4.350 0.011 0.000 0.191 160 E C 2.058 178.487 176.600 -0.285 0.000 0.991 160 E CA 1.983 58.221 56.400 -0.270 0.000 0.802 160 E CB -0.737 28.824 29.700 -0.231 0.000 0.759 160 E HN 0.300 nan 8.360 nan 0.000 0.447 161 T N 1.034 115.386 114.554 -0.336 0.000 2.699 161 T HA -0.217 4.139 4.350 0.011 0.000 0.268 161 T C 1.929 176.450 174.700 -0.298 0.000 1.036 161 T CA 1.641 63.540 62.100 -0.334 0.000 1.147 161 T CB -0.486 68.007 68.868 -0.624 0.000 0.862 161 T HN 0.296 nan 8.240 nan 0.000 0.446 162 A N 1.561 124.138 122.820 -0.404 0.000 1.858 162 A HA 0.184 4.511 4.320 0.011 0.000 0.216 162 A C 2.715 180.168 177.584 -0.219 0.000 1.190 162 A CA 1.882 53.720 52.037 -0.332 0.000 0.617 162 A CB -1.300 17.385 19.000 -0.525 0.000 0.827 162 A HN 0.512 nan 8.150 nan 0.000 0.443 163 A N -0.713 121.965 122.820 -0.237 0.000 1.873 163 A HA -0.201 4.126 4.320 0.011 0.000 0.218 163 A C 2.539 180.071 177.584 -0.087 0.000 1.193 163 A CA 2.544 54.500 52.037 -0.136 0.000 0.629 163 A CB -1.128 17.792 19.000 -0.134 0.000 0.826 163 A HN 0.628 nan 8.150 nan 0.000 0.447 164 S N -1.322 114.342 115.700 -0.060 0.000 2.428 164 S HA 0.047 4.524 4.470 0.011 0.000 0.230 164 S C 1.752 176.434 174.600 0.136 0.000 1.014 164 S CA 1.210 59.444 58.200 0.055 0.000 0.957 164 S CB -0.331 62.952 63.200 0.137 0.000 0.784 164 S HN 0.463 nan 8.310 nan 0.000 0.499 165 L N 0.261 121.519 121.223 0.058 0.000 2.316 165 L HA 0.355 4.701 4.340 0.011 0.000 0.207 165 L C 0.646 177.562 176.870 0.077 0.000 1.070 165 L CA 0.199 55.116 54.840 0.130 0.000 0.820 165 L CB -0.070 41.992 42.059 0.006 0.000 0.992 165 L HN 0.188 nan 8.230 nan 0.000 0.466 166 L N 2.290 123.449 121.223 -0.108 0.000 2.451 166 L HA 0.070 4.417 4.340 0.011 0.000 0.272 166 L C -0.515 176.184 176.870 -0.284 0.000 1.258 166 L CA 0.426 55.119 54.840 -0.246 0.000 1.132 166 L CB -0.260 41.605 42.059 -0.323 0.000 1.361 166 L HN 0.333 nan 8.230 nan 0.000 0.438 167 Q N 1.757 121.321 119.800 -0.393 0.000 2.331 167 Q HA 0.524 4.870 4.340 0.011 0.000 0.272 167 Q C -0.325 175.366 176.000 -0.514 0.000 1.062 167 Q CA -0.859 54.594 55.803 -0.582 0.000 0.806 167 Q CB 2.567 30.696 28.738 -1.016 0.000 1.312 167 Q HN 0.575 nan 8.270 nan 0.000 0.431 168 A N 0.742 123.360 122.820 -0.337 0.000 2.586 168 A HA 0.355 4.682 4.320 0.011 0.000 0.231 168 A C 1.291 178.780 177.584 -0.158 0.000 1.055 168 A CA 1.377 53.290 52.037 -0.207 0.000 0.756 168 A CB -0.610 18.296 19.000 -0.156 0.000 0.988 168 A HN 1.159 nan 8.150 nan 0.000 0.509 169 G N -0.056 108.718 108.800 -0.043 0.000 2.304 169 G HA2 -0.248 3.719 3.960 0.011 0.000 0.252 169 G HA3 -0.248 3.719 3.960 0.011 0.000 0.252 169 G C 0.120 175.141 174.900 0.201 0.000 1.014 169 G CA 0.591 45.729 45.100 0.064 0.000 0.619 169 G HN 0.860 nan 8.290 nan 0.000 0.525 170 Y N 2.390 122.652 120.300 -0.063 0.000 2.402 170 Y HA 0.480 5.037 4.550 0.011 0.000 0.333 170 Y C 1.231 177.102 175.900 -0.047 0.000 1.076 170 Y CA -0.907 57.155 58.100 -0.064 0.000 1.299 170 Y CB 0.652 39.063 38.460 -0.081 0.000 1.197 170 Y HN 0.107 nan 8.280 nan 0.000 0.517 171 K N 2.299 122.735 120.400 0.061 0.000 2.174 171 K HA 0.607 4.934 4.320 0.011 0.000 0.275 171 K C 0.389 176.962 176.600 -0.046 0.000 1.015 171 K CA -0.444 55.846 56.287 0.005 0.000 0.933 171 K CB 1.403 33.887 32.500 -0.026 0.000 1.025 171 K HN 0.862 nan 8.250 nan 0.000 0.463 172 G N 1.176 109.888 108.800 -0.146 0.000 2.816 172 G HA2 0.541 4.507 3.960 0.011 0.000 0.288 172 G HA3 0.541 4.507 3.960 0.011 0.000 0.288 172 G C -1.344 173.197 174.900 -0.598 0.000 1.334 172 G CA -0.638 44.103 45.100 -0.599 0.000 0.978 172 G HN 0.516 nan 8.290 nan 0.000 0.493 173 R N -0.489 119.619 120.500 -0.652 0.000 2.621 173 R HA 0.646 4.993 4.340 0.011 0.000 0.292 173 R C -1.499 174.638 176.300 -0.273 0.000 0.969 173 R CA -0.435 55.484 56.100 -0.301 0.000 0.887 173 R CB 2.182 32.442 30.300 -0.067 0.000 1.180 173 R HN 0.358 nan 8.270 nan 0.000 0.450 174 V N 2.196 122.053 119.914 -0.095 0.000 2.815 174 V HA 0.625 4.752 4.120 0.011 0.000 0.314 174 V C -0.232 175.862 176.094 0.001 0.000 1.064 174 V CA -0.680 61.644 62.300 0.039 0.000 0.952 174 V CB 2.011 33.944 31.823 0.182 0.000 1.020 174 V HN 1.018 nan 8.190 nan 0.000 0.439 175 T N -0.501 114.048 114.554 -0.009 0.000 2.900 175 T HA 0.941 5.298 4.350 0.011 0.000 0.303 175 T C -0.312 174.267 174.700 -0.201 0.000 1.142 175 T CA -0.218 61.805 62.100 -0.128 0.000 1.007 175 T CB 2.041 70.803 68.868 -0.177 0.000 1.156 175 T HN 1.642 nan 8.240 nan 0.000 0.490 176 G N -0.284 108.290 108.800 -0.377 0.000 2.316 176 G HA2 0.400 4.366 3.960 0.011 0.000 0.296 176 G HA3 0.400 4.366 3.960 0.011 0.000 0.296 176 G C -1.391 173.221 174.900 -0.480 0.000 1.399 176 G CA -0.826 44.005 45.100 -0.449 0.000 0.833 176 G HN 0.680 nan 8.290 nan 0.000 0.565 177 W N 1.133 122.456 121.300 0.039 0.000 2.926 177 W HA 0.413 5.079 4.660 0.011 0.000 0.419 177 W C 1.027 177.570 176.519 0.039 0.000 0.993 177 W CA -0.241 57.118 57.345 0.023 0.000 2.025 177 W CB 0.741 30.214 29.460 0.021 0.000 1.152 177 W HN 0.827 nan 8.180 nan 0.000 0.659 178 G N 1.415 110.325 108.800 0.184 0.000 2.570 178 G HA2 0.001 3.968 3.960 0.011 0.000 0.276 178 G HA3 0.001 3.968 3.960 0.011 0.000 0.276 178 G C 0.245 175.214 174.900 0.115 0.000 1.346 178 G CA -0.466 44.725 45.100 0.151 0.000 1.034 178 G HN -0.108 nan 8.290 nan 0.000 0.512 179 N N -0.515 118.242 118.700 0.095 0.000 2.412 179 N HA 0.016 4.763 4.740 0.011 0.000 0.254 179 N C 1.425 176.972 175.510 0.062 0.000 1.232 179 N CA -0.074 53.020 53.050 0.074 0.000 0.880 179 N CB 1.150 39.675 38.487 0.064 0.000 1.076 179 N HN 0.333 nan 8.380 nan 0.000 0.458 180 L N 1.009 122.264 121.223 0.053 0.000 2.395 180 L HA 0.016 4.363 4.340 0.011 0.000 0.218 180 L C 0.688 177.582 176.870 0.040 0.000 1.130 180 L CA 0.901 55.768 54.840 0.044 0.000 0.826 180 L CB -0.305 41.777 42.059 0.039 0.000 0.941 180 L HN 0.531 nan 8.230 nan 0.000 0.451 181 K N -1.232 119.192 120.400 0.040 0.000 2.532 181 K HA 0.215 4.542 4.320 0.011 0.000 0.265 181 K C 0.061 176.683 176.600 0.037 0.000 0.948 181 K CA -0.710 55.598 56.287 0.035 0.000 0.842 181 K CB 1.824 34.341 32.500 0.029 0.000 1.392 181 K HN -0.206 nan 8.250 nan 0.000 0.436 182 E N 0.496 120.717 120.200 0.036 0.000 2.219 182 E HA -0.158 4.199 4.350 0.011 0.000 0.198 182 E C -0.189 176.430 176.600 0.032 0.000 0.998 182 E CA 1.492 57.914 56.400 0.038 0.000 0.818 182 E CB 0.336 30.058 29.700 0.037 0.000 0.741 182 E HN 0.590 nan 8.360 nan 0.000 0.477 192 Q N 1.518 121.347 119.800 0.047 0.000 2.309 192 Q HA 0.569 4.916 4.340 0.011 0.000 0.264 192 Q C -2.722 173.316 176.000 0.063 0.000 1.008 192 Q CA -1.882 53.960 55.803 0.064 0.000 0.853 192 Q CB 2.531 31.306 28.738 0.061 0.000 1.314 192 Q HN 0.264 nan 8.270 nan 0.000 0.448 193 P HA 0.225 nan 4.420 nan 0.000 0.281 193 P C 0.323 177.668 177.300 0.076 0.000 1.281 193 P CA -0.430 62.713 63.100 0.072 0.000 0.811 193 P CB 1.116 32.860 31.700 0.074 0.000 1.154 194 S N -0.777 114.952 115.700 0.049 0.000 2.404 194 S HA 0.109 4.585 4.470 0.011 0.000 0.223 194 S C 0.803 175.418 174.600 0.025 0.000 1.040 194 S CA 0.557 58.773 58.200 0.028 0.000 0.957 194 S CB -0.364 62.843 63.200 0.012 0.000 0.826 194 S HN 0.404 nan 8.310 nan 0.000 0.491 195 V N -0.257 119.663 119.914 0.011 0.000 3.126 195 V HA 0.667 4.794 4.120 0.011 0.000 0.314 195 V C -0.216 175.894 176.094 0.026 0.000 1.138 195 V CA -1.478 60.779 62.300 -0.072 0.000 1.034 195 V CB 1.104 32.687 31.823 -0.400 0.000 1.075 195 V HN 0.260 nan 8.190 nan 0.000 0.442 196 L N 2.427 123.640 121.223 -0.017 0.000 2.601 196 L HA 0.219 4.566 4.340 0.011 0.000 0.277 196 L C 0.353 177.064 176.870 -0.266 0.000 1.219 196 L CA 1.064 55.669 54.840 -0.391 0.000 0.915 196 L CB -0.015 41.758 42.059 -0.478 0.000 1.160 196 L HN 0.796 nan 8.230 nan 0.000 0.494 197 Q N 3.672 123.310 119.800 -0.271 0.000 2.221 197 Q HA 0.571 4.918 4.340 0.011 0.000 0.242 197 Q C -0.898 175.015 176.000 -0.145 0.000 0.940 197 Q CA -0.400 55.317 55.803 -0.144 0.000 0.896 197 Q CB 2.094 30.782 28.738 -0.084 0.000 1.226 197 Q HN 0.588 nan 8.270 nan 0.000 0.463 198 V N 0.765 120.633 119.914 -0.078 0.000 2.932 198 V HA 0.741 4.868 4.120 0.011 0.000 0.307 198 V C -1.620 174.465 176.094 -0.014 0.000 1.147 198 V CA -0.642 61.621 62.300 -0.061 0.000 0.951 198 V CB 2.433 34.214 31.823 -0.070 0.000 1.031 198 V HN 0.510 nan 8.190 nan 0.000 0.426 199 V N 5.842 125.756 119.914 0.001 0.000 2.969 199 V HA 0.674 4.800 4.120 0.011 0.000 0.304 199 V C -1.678 174.431 176.094 0.025 0.000 1.192 199 V CA -0.634 61.689 62.300 0.039 0.000 0.962 199 V CB 2.760 34.626 31.823 0.071 0.000 1.045 199 V HN 0.977 nan 8.190 nan 0.000 0.428 200 N N 6.321 125.049 118.700 0.047 0.000 2.446 200 N HA 0.639 5.385 4.740 0.011 0.000 0.265 200 N C -1.106 174.399 175.510 -0.007 0.000 0.975 200 N CA -0.183 52.868 53.050 0.002 0.000 0.928 200 N CB 1.767 40.268 38.487 0.023 0.000 1.160 200 N HN 0.594 nan 8.380 nan 0.000 0.495 201 L N 2.638 123.823 121.223 -0.065 0.000 2.334 201 L HA 0.625 4.972 4.340 0.011 0.000 0.276 201 L C -2.170 174.627 176.870 -0.121 0.000 1.014 201 L CA -1.961 52.782 54.840 -0.162 0.000 0.815 201 L CB 2.315 44.360 42.059 -0.023 0.000 1.268 201 L HN 0.255 nan 8.230 nan 0.000 0.428 202 P HA 0.253 nan 4.420 nan 0.000 0.282 202 P C -0.547 176.717 177.300 -0.060 0.000 1.249 202 P CA -0.300 62.726 63.100 -0.122 0.000 0.806 202 P CB 1.214 32.810 31.700 -0.174 0.000 0.984 203 I N 1.854 122.417 120.570 -0.012 0.000 2.634 203 I HA 0.108 4.285 4.170 0.011 0.000 0.284 203 I C 0.468 176.510 176.117 -0.125 0.000 1.124 203 I CA -0.367 60.892 61.300 -0.069 0.000 1.417 203 I CB 0.811 38.736 38.000 -0.125 0.000 1.396 203 I HN 0.043 nan 8.210 nan 0.000 0.571 204 V N 5.293 125.101 119.914 -0.176 0.000 2.547 204 V HA 0.177 4.304 4.120 0.011 0.000 0.299 204 V C -0.194 175.779 176.094 -0.202 0.000 1.040 204 V CA -0.933 61.217 62.300 -0.251 0.000 0.913 204 V CB 1.637 33.156 31.823 -0.507 0.000 0.992 204 V HN 0.655 nan 8.190 nan 0.000 0.449 205 E N 2.283 122.382 120.200 -0.168 0.000 2.568 205 E HA -0.060 4.297 4.350 0.011 0.000 0.262 205 E C 1.116 177.662 176.600 -0.089 0.000 0.961 205 E CA 0.304 56.636 56.400 -0.113 0.000 0.945 205 E CB 0.211 29.860 29.700 -0.086 0.000 0.924 205 E HN 0.554 nan 8.360 nan 0.000 0.467 206 R N 4.433 124.909 120.500 -0.040 0.000 2.103 206 R HA -0.148 4.199 4.340 0.011 0.000 0.242 206 R C -0.868 175.446 176.300 0.023 0.000 1.142 206 R CA 1.676 57.783 56.100 0.012 0.000 0.960 206 R CB -0.914 29.406 30.300 0.033 0.000 0.858 206 R HN 0.477 nan 8.270 nan 0.000 0.439 207 P HA -0.131 nan 4.420 nan 0.000 0.215 207 P C 1.271 178.587 177.300 0.027 0.000 1.157 207 P CA 1.193 64.306 63.100 0.022 0.000 0.868 207 P CB -0.008 31.698 31.700 0.010 0.000 0.788 208 V N -0.485 119.422 119.914 -0.012 0.000 2.295 208 V HA -0.291 3.836 4.120 0.011 0.000 0.246 208 V C 2.612 178.711 176.094 0.008 0.000 1.049 208 V CA 2.031 64.319 62.300 -0.019 0.000 1.024 208 V CB -1.686 30.064 31.823 -0.122 0.000 0.648 208 V HN 0.195 nan 8.190 nan 0.000 0.447 209 c N -0.185 118.391 118.600 -0.041 0.000 2.413 209 c HA -0.195 4.382 4.570 0.011 0.000 0.276 209 c C 2.829 177.097 174.090 0.297 0.000 1.236 209 c CA 1.289 57.667 56.329 0.081 0.000 1.735 209 c CB -0.954 41.589 42.510 0.055 0.000 2.031 209 c HN 0.524 nan 8.230 nan 0.000 0.474 210 K N 0.799 121.325 120.400 0.211 0.000 2.032 210 K HA -0.135 4.191 4.320 0.011 0.000 0.209 210 K C 1.318 178.015 176.600 0.162 0.000 1.048 210 K CA 1.750 58.147 56.287 0.183 0.000 0.927 210 K CB -0.274 32.297 32.500 0.118 0.000 0.712 210 K HN 0.404 nan 8.250 nan 0.000 0.441 211 D N -0.682 119.800 120.400 0.138 0.000 2.378 211 D HA -0.062 4.585 4.640 0.011 0.000 0.227 211 D C 1.229 177.623 176.300 0.156 0.000 1.012 211 D CA 0.782 54.856 54.000 0.123 0.000 0.905 211 D CB 0.108 40.966 40.800 0.097 0.000 0.895 211 D HN 0.224 nan 8.370 nan 0.000 0.532 212 S N -2.150 113.683 115.700 0.222 0.000 2.524 212 S HA 0.112 4.589 4.470 0.011 0.000 0.215 212 S C 0.916 175.654 174.600 0.231 0.000 0.986 212 S CA -0.300 58.050 58.200 0.250 0.000 0.911 212 S CB 0.691 64.127 63.200 0.394 0.000 0.805 212 S HN 0.070 nan 8.310 nan 0.000 0.501 213 T N 0.112 114.803 114.554 0.228 0.000 2.865 213 T HA 0.489 4.846 4.350 0.011 0.000 0.294 213 T C -0.022 174.750 174.700 0.121 0.000 1.119 213 T CA -0.811 61.409 62.100 0.201 0.000 1.007 213 T CB 1.776 70.816 68.868 0.286 0.000 1.225 213 T HN 0.054 nan 8.240 nan 0.000 0.515 214 R N 0.848 121.396 120.500 0.080 0.000 2.312 214 R HA 0.266 4.613 4.340 0.011 0.000 0.205 214 R C 0.203 176.494 176.300 -0.015 0.000 0.904 214 R CA -0.020 56.097 56.100 0.029 0.000 1.052 214 R CB 0.211 30.521 30.300 0.015 0.000 1.014 214 R HN 0.486 nan 8.270 nan 0.000 0.503 215 I N 1.988 122.542 120.570 -0.027 0.000 2.395 215 I HA 0.099 4.275 4.170 0.011 0.000 0.289 215 I C 0.723 176.788 176.117 -0.087 0.000 1.023 215 I CA -0.406 60.817 61.300 -0.129 0.000 1.350 215 I CB 0.943 38.753 38.000 -0.316 0.000 1.409 215 I HN -0.052 nan 8.210 nan 0.000 0.507 216 R N 7.505 127.942 120.500 -0.105 0.000 2.399 216 R HA 0.187 4.534 4.340 0.011 0.000 0.324 216 R C -0.199 176.065 176.300 -0.061 0.000 1.030 216 R CA -0.167 55.894 56.100 -0.065 0.000 0.984 216 R CB -0.002 30.252 30.300 -0.076 0.000 0.961 216 R HN 0.693 nan 8.270 nan 0.000 0.433 217 I N 2.531 123.099 120.570 -0.003 0.000 2.396 217 I HA 0.363 4.540 4.170 0.011 0.000 0.292 217 I C 0.152 176.306 176.117 0.062 0.000 0.999 217 I CA -0.494 60.828 61.300 0.038 0.000 1.310 217 I CB 1.800 39.864 38.000 0.107 0.000 1.404 217 I HN 0.658 nan 8.210 nan 0.000 0.496 218 T N 1.069 115.665 114.554 0.071 0.000 2.910 218 T HA 0.300 4.657 4.350 0.011 0.000 0.279 218 T C 0.681 175.437 174.700 0.092 0.000 0.989 218 T CA -0.437 61.696 62.100 0.055 0.000 0.968 218 T CB 1.335 70.214 68.868 0.018 0.000 1.135 218 T HN 0.662 nan 8.240 nan 0.000 0.562 219 D N 0.448 120.880 120.400 0.054 0.000 2.310 219 D HA -0.040 4.607 4.640 0.011 0.000 0.212 219 D C 1.301 177.638 176.300 0.062 0.000 0.965 219 D CA 0.705 54.735 54.000 0.049 0.000 0.879 219 D CB -0.151 40.642 40.800 -0.011 0.000 0.921 219 D HN 0.456 nan 8.370 nan 0.000 0.510 220 N N -0.065 118.678 118.700 0.072 0.000 2.461 220 N HA 0.033 4.779 4.740 0.011 0.000 0.188 220 N C 0.396 176.051 175.510 0.243 0.000 1.134 220 N CA 0.316 53.432 53.050 0.111 0.000 0.878 220 N CB 0.341 38.852 38.487 0.039 0.000 0.972 220 N HN 0.345 nan 8.380 nan 0.000 0.456 221 M N -0.034 119.729 119.600 0.272 0.000 2.716 221 M HA 0.523 5.010 4.480 0.011 0.000 0.307 221 M C -1.147 175.395 176.300 0.403 0.000 1.223 221 M CA -1.159 54.323 55.300 0.303 0.000 0.871 221 M CB 2.467 35.263 32.600 0.326 0.000 1.739 221 M HN -0.070 nan 8.290 nan 0.000 0.475 222 F N 0.112 120.190 119.950 0.215 0.000 2.622 222 F HA 0.713 5.247 4.527 0.011 0.000 0.318 222 F C -0.877 174.851 175.800 -0.120 0.000 1.135 222 F CA -1.492 56.531 58.000 0.039 0.000 1.015 222 F CB 0.293 39.250 39.000 -0.071 0.000 1.275 222 F HN 0.930 nan 8.300 nan 0.000 0.457 223 c N 2.872 121.300 118.600 -0.287 0.000 2.328 223 c HA 1.043 5.619 4.570 0.011 0.000 0.378 223 c C 0.010 173.955 174.090 -0.242 0.000 1.249 223 c CA 0.282 56.190 56.329 -0.702 0.000 2.204 223 c CB 0.690 42.321 42.510 -1.466 0.000 2.218 223 c HN 1.925 nan 8.230 nan 0.000 0.564 224 A N 0.508 123.236 122.820 -0.153 0.000 2.594 224 A HA 0.916 5.242 4.320 0.011 0.000 0.296 224 A C -0.288 177.358 177.584 0.103 0.000 1.056 224 A CA 0.370 52.381 52.037 -0.043 0.000 0.693 224 A CB 0.599 19.545 19.000 -0.090 0.000 1.278 224 A HN 3.026 nan 8.150 nan 0.000 0.408 225 G N -0.564 108.275 108.800 0.066 0.000 2.359 225 G HA2 0.481 4.447 3.960 0.011 0.000 0.293 225 G HA3 0.481 4.447 3.960 0.011 0.000 0.293 225 G C -1.419 173.526 174.900 0.074 0.000 1.300 225 G CA -0.708 44.459 45.100 0.112 0.000 0.888 225 G HN 1.021 nan 8.290 nan 0.000 0.541 226 Y N 0.322 120.753 120.300 0.218 0.000 2.326 226 Y HA 0.624 5.181 4.550 0.011 0.000 0.324 226 Y C 1.107 177.163 175.900 0.260 0.000 1.291 226 Y CA -0.177 58.033 58.100 0.184 0.000 1.348 226 Y CB 1.315 39.837 38.460 0.104 0.000 1.294 226 Y HN 0.407 nan 8.280 nan 0.000 0.525 227 K N 2.135 122.780 120.400 0.408 0.000 2.110 227 K HA 0.236 4.562 4.320 0.011 0.000 0.263 227 K C -1.848 174.859 176.600 0.178 0.000 0.975 227 K CA -1.720 54.753 56.287 0.310 0.000 0.895 227 K CB 1.078 33.722 32.500 0.241 0.000 1.060 227 K HN 0.240 nan 8.250 nan 0.000 0.448 228 P HA -0.284 nan 4.420 nan 0.000 0.219 228 P C 0.325 177.656 177.300 0.051 0.000 1.153 228 P CA 1.758 64.892 63.100 0.058 0.000 0.865 228 P CB 0.129 31.857 31.700 0.046 0.000 0.788 229 D N -0.814 119.625 120.400 0.066 0.000 2.249 229 D HA -0.123 4.523 4.640 0.011 0.000 0.205 229 D C 1.482 177.804 176.300 0.036 0.000 0.962 229 D CA 0.489 54.517 54.000 0.047 0.000 0.860 229 D CB -0.842 39.989 40.800 0.051 0.000 0.955 229 D HN 0.154 nan 8.370 nan 0.000 0.505 230 E N 0.275 120.512 120.200 0.061 0.000 2.396 230 E HA -0.074 4.283 4.350 0.011 0.000 0.200 230 E C 1.494 178.056 176.600 -0.063 0.000 1.023 230 E CA 0.581 57.004 56.400 0.037 0.000 0.857 230 E CB -0.481 29.306 29.700 0.145 0.000 0.775 230 E HN 0.555 nan 8.360 nan 0.000 0.525 231 G N 1.762 110.521 108.800 -0.068 0.000 2.249 231 G HA2 -0.322 3.645 3.960 0.011 0.000 0.273 231 G HA3 -0.322 3.645 3.960 0.011 0.000 0.273 231 G C -0.160 174.621 174.900 -0.197 0.000 1.036 231 G CA 0.929 45.969 45.100 -0.100 0.000 0.824 231 G HN 0.222 nan 8.290 nan 0.000 0.504 232 K N -0.920 119.266 120.400 -0.357 0.000 2.523 232 K HA 0.646 4.973 4.320 0.011 0.000 0.257 232 K C 0.406 176.703 176.600 -0.505 0.000 0.932 232 K CA -1.024 54.909 56.287 -0.591 0.000 0.812 232 K CB 1.964 33.746 32.500 -1.197 0.000 1.326 232 K HN 0.280 nan 8.250 nan 0.000 0.433 233 R N 0.173 120.551 120.500 -0.203 0.000 3.150 233 R HA 0.829 5.175 4.340 0.011 0.000 0.236 233 R C -0.548 175.883 176.300 0.219 0.000 1.469 233 R CA -1.446 54.693 56.100 0.065 0.000 1.045 233 R CB 1.423 31.741 30.300 0.030 0.000 1.481 233 R HN 0.743 nan 8.270 nan 0.000 0.506 234 G N 0.651 109.563 108.800 0.186 0.000 2.653 234 G HA2 0.251 4.218 3.960 0.011 0.000 0.656 234 G HA3 0.251 4.218 3.960 0.011 0.000 0.656 234 G C -1.940 173.056 174.900 0.161 0.000 1.419 234 G CA -0.447 44.758 45.100 0.175 0.000 0.862 234 G HN 0.666 nan 8.290 nan 0.000 0.639 235 D N -0.194 120.280 120.400 0.123 0.000 2.755 235 D HA 0.778 5.424 4.640 0.011 0.000 0.277 235 D C 0.506 176.868 176.300 0.102 0.000 1.261 235 D CA 0.713 54.783 54.000 0.117 0.000 0.759 235 D CB 1.233 42.082 40.800 0.081 0.000 1.279 235 D HN 1.287 nan 8.370 nan 0.000 0.420 236 A N -0.002 122.879 122.820 0.103 0.000 2.296 236 A HA 0.797 5.124 4.320 0.011 0.000 0.276 236 A C 0.083 177.706 177.584 0.066 0.000 1.356 236 A CA 0.223 52.312 52.037 0.086 0.000 0.825 236 A CB 0.266 19.312 19.000 0.077 0.000 1.308 236 A HN 0.964 nan 8.150 nan 0.000 0.515 237 c N -3.016 115.627 118.600 0.071 0.000 3.037 237 c HA 0.351 4.928 4.570 0.011 0.000 0.335 237 c C -0.456 173.693 174.090 0.098 0.000 1.333 237 c CA -0.694 55.680 56.329 0.076 0.000 1.211 237 c CB 0.030 42.582 42.510 0.069 0.000 1.377 237 c HN 1.075 nan 8.230 nan 0.000 0.451 238 E N 0.390 120.651 120.200 0.102 0.000 2.829 238 E HA 0.289 4.646 4.350 0.011 0.000 0.264 238 E C 1.192 177.869 176.600 0.129 0.000 0.922 238 E CA 2.059 58.531 56.400 0.120 0.000 0.960 238 E CB 0.107 29.863 29.700 0.092 0.000 0.918 238 E HN 1.726 nan 8.360 nan 0.000 0.497 239 G N 3.891 112.785 108.800 0.156 0.000 2.176 239 G HA2 -0.274 3.693 3.960 0.011 0.000 0.253 239 G HA3 -0.274 3.693 3.960 0.011 0.000 0.253 239 G C 0.616 175.625 174.900 0.182 0.000 0.979 239 G CA 0.363 45.565 45.100 0.169 0.000 0.641 239 G HN 0.673 nan 8.290 nan 0.000 0.530 240 D N 0.407 120.901 120.400 0.156 0.000 2.379 240 D HA 0.128 4.774 4.640 0.011 0.000 0.218 240 D C 1.959 178.346 176.300 0.146 0.000 1.006 240 D CA 0.967 55.046 54.000 0.133 0.000 0.893 240 D CB 0.004 40.865 40.800 0.102 0.000 1.019 240 D HN 0.680 nan 8.370 nan 0.000 0.503 241 S N -0.610 115.192 115.700 0.171 0.000 2.550 241 S HA 0.236 4.713 4.470 0.011 0.000 0.285 241 S C 1.452 176.144 174.600 0.153 0.000 1.326 241 S CA 0.662 58.986 58.200 0.207 0.000 1.037 241 S CB 1.267 64.706 63.200 0.398 0.000 0.838 241 S HN 0.434 nan 8.310 nan 0.000 0.519 242 G N 2.015 110.885 108.800 0.117 0.000 2.317 242 G HA2 -0.128 3.839 3.960 0.011 0.000 0.227 242 G HA3 -0.128 3.839 3.960 0.011 0.000 0.227 242 G C 0.671 175.653 174.900 0.137 0.000 1.042 242 G CA 0.206 45.350 45.100 0.075 0.000 0.623 242 G HN 1.630 nan 8.290 nan 0.000 0.509 243 G N 1.638 110.531 108.800 0.155 0.000 2.664 243 G HA2 0.491 4.457 3.960 0.011 0.000 0.242 243 G HA3 0.491 4.457 3.960 0.011 0.000 0.242 243 G C -1.966 173.065 174.900 0.217 0.000 1.225 243 G CA 0.212 45.413 45.100 0.169 0.000 0.849 243 G HN 0.480 nan 8.290 nan 0.000 0.581 244 P HA 0.303 nan 4.420 nan 0.000 0.294 244 P C -1.321 176.155 177.300 0.292 0.000 1.294 244 P CA -0.567 62.685 63.100 0.253 0.000 0.827 244 P CB 1.334 33.160 31.700 0.209 0.000 0.992 245 F N 5.089 125.138 119.950 0.164 0.000 2.325 245 F HA 0.408 4.942 4.527 0.011 0.000 0.369 245 F C -0.397 175.473 175.800 0.117 0.000 1.095 245 F CA -0.744 57.320 58.000 0.107 0.000 1.082 245 F CB 0.749 39.739 39.000 -0.016 0.000 1.289 245 F HN 0.182 nan 8.300 nan 0.000 0.462 246 V N 3.802 123.688 119.914 -0.047 0.000 3.193 246 V HA 0.694 4.821 4.120 0.011 0.000 0.320 246 V C -0.501 175.620 176.094 0.044 0.000 1.112 246 V CA -0.914 61.442 62.300 0.094 0.000 1.026 246 V CB 2.024 33.959 31.823 0.188 0.000 1.128 246 V HN 0.873 nan 8.190 nan 0.000 0.452 247 M N 1.188 120.899 119.600 0.185 0.000 2.569 247 M HA 0.513 5.000 4.480 0.011 0.000 0.279 247 M C -1.144 175.067 176.300 -0.148 0.000 1.253 247 M CA -0.548 54.766 55.300 0.023 0.000 0.867 247 M CB 2.911 35.514 32.600 0.004 0.000 1.727 247 M HN 0.816 nan 8.290 nan 0.000 0.467 248 K N 1.056 121.110 120.400 -0.577 0.000 2.274 248 K HA 0.451 4.777 4.320 0.011 0.000 0.262 248 K C -0.640 175.688 176.600 -0.454 0.000 0.961 248 K CA -0.267 55.466 56.287 -0.923 0.000 0.833 248 K CB 1.691 33.244 32.500 -1.578 0.000 1.102 248 K HN 0.639 nan 8.250 nan 0.000 0.436 249 S N 4.960 120.522 115.700 -0.231 0.000 2.510 249 S HA 0.186 4.663 4.470 0.011 0.000 0.279 249 S C -1.509 172.911 174.600 -0.300 0.000 1.284 249 S CA -1.316 56.788 58.200 -0.160 0.000 1.059 249 S CB 0.700 63.972 63.200 0.120 0.000 0.901 249 S HN 0.588 nan 8.310 nan 0.000 0.491 250 P HA 0.094 nan 4.420 nan 0.000 0.245 250 P C 0.443 177.448 177.300 -0.492 0.000 1.212 250 P CA 0.466 63.237 63.100 -0.547 0.000 0.774 250 P CB -0.065 31.232 31.700 -0.672 0.000 0.999 251 F N 1.445 121.345 119.950 -0.082 0.000 2.317 251 F HA 0.125 4.659 4.527 0.011 0.000 0.290 251 F C 1.947 177.726 175.800 -0.035 0.000 1.075 251 F CA 1.009 58.974 58.000 -0.057 0.000 1.380 251 F CB -1.049 37.916 39.000 -0.058 0.000 1.093 251 F HN 0.063 nan 8.300 nan 0.000 0.524 252 N N -1.672 117.126 118.700 0.163 0.000 2.170 252 N HA 0.105 4.852 4.740 0.011 0.000 0.222 252 N C -0.046 175.486 175.510 0.037 0.000 1.218 252 N CA 0.239 53.351 53.050 0.103 0.000 0.889 252 N CB 0.152 38.722 38.487 0.139 0.000 1.083 252 N HN -0.007 nan 8.380 nan 0.000 0.520 253 N N 0.256 118.939 118.700 -0.029 0.000 2.828 253 N HA -0.152 4.595 4.740 0.011 0.000 0.248 253 N C -0.941 174.495 175.510 -0.123 0.000 1.044 253 N CA 0.730 53.723 53.050 -0.096 0.000 0.851 253 N CB -0.722 37.739 38.487 -0.043 0.000 1.136 253 N HN 0.456 nan 8.380 nan 0.000 0.572 254 R N -1.137 119.306 120.500 -0.095 0.000 2.596 254 R HA 0.475 4.822 4.340 0.011 0.000 0.267 254 R C -0.552 175.565 176.300 -0.305 0.000 1.026 254 R CA -0.409 55.602 56.100 -0.149 0.000 1.087 254 R CB 0.612 30.782 30.300 -0.216 0.000 1.132 254 R HN 0.097 nan 8.270 nan 0.000 0.531 255 W N 1.002 122.132 121.300 -0.282 0.000 2.433 255 W HA 0.347 5.013 4.660 0.011 0.000 0.315 255 W C -0.754 175.427 176.519 -0.564 0.000 1.087 255 W CA -0.093 57.077 57.345 -0.292 0.000 1.205 255 W CB 0.806 30.094 29.460 -0.288 0.000 1.288 255 W HN 0.383 nan 8.180 nan 0.000 0.504 256 Y N 1.062 121.354 120.300 -0.013 0.000 2.485 256 Y HA 0.279 4.836 4.550 0.011 0.000 0.345 256 Y C 0.039 175.924 175.900 -0.026 0.000 0.998 256 Y CA -1.353 56.716 58.100 -0.052 0.000 1.059 256 Y CB 2.008 40.452 38.460 -0.027 0.000 1.234 256 Y HN 0.276 nan 8.280 nan 0.000 0.461 257 Q N 2.783 122.653 119.800 0.116 0.000 2.360 257 Q HA 0.242 4.588 4.340 0.011 0.000 0.254 257 Q C -0.127 176.012 176.000 0.232 0.000 0.975 257 Q CA -0.529 55.356 55.803 0.136 0.000 0.912 257 Q CB 0.775 29.553 28.738 0.067 0.000 1.212 257 Q HN 0.770 nan 8.270 nan 0.000 0.452 258 M N 1.883 121.664 119.600 0.302 0.000 2.435 258 M HA 0.256 4.743 4.480 0.011 0.000 0.265 258 M C 0.739 177.235 176.300 0.326 0.000 1.104 258 M CA 0.683 56.130 55.300 0.245 0.000 1.140 258 M CB -0.033 32.670 32.600 0.171 0.000 1.372 258 M HN 0.606 nan 8.290 nan 0.000 0.456 259 G N -0.496 108.567 108.800 0.438 0.000 2.788 259 G HA2 0.739 4.705 3.960 0.011 0.000 0.293 259 G HA3 0.739 4.705 3.960 0.011 0.000 0.293 259 G C -1.473 173.631 174.900 0.340 0.000 1.392 259 G CA -0.614 44.715 45.100 0.382 0.000 0.810 259 G HN 0.117 nan 8.290 nan 0.000 0.508 260 I N 0.442 121.181 120.570 0.282 0.000 2.533 260 I HA 0.248 4.425 4.170 0.011 0.000 0.290 260 I C -0.189 176.052 176.117 0.207 0.000 1.056 260 I CA -1.022 60.430 61.300 0.253 0.000 1.057 260 I CB 2.457 40.567 38.000 0.182 0.000 1.240 260 I HN 0.137 nan 8.210 nan 0.000 0.423 261 V N 5.248 125.284 119.914 0.204 0.000 2.441 261 V HA -0.056 4.071 4.120 0.011 0.000 0.279 261 V C 0.958 177.046 176.094 -0.011 0.000 0.990 261 V CA 0.747 63.021 62.300 -0.044 0.000 1.116 261 V CB 0.438 32.301 31.823 0.066 0.000 0.977 261 V HN 0.951 nan 8.190 nan 0.000 0.470 262 S N 5.601 121.204 115.700 -0.162 0.000 2.440 262 S HA 0.294 4.770 4.470 0.011 0.000 0.194 262 S C 0.145 174.775 174.600 0.050 0.000 0.952 262 S CA 0.094 58.340 58.200 0.076 0.000 0.898 262 S CB 0.389 63.652 63.200 0.106 0.000 0.875 262 S HN 0.868 nan 8.310 nan 0.000 0.581 263 W N -0.041 121.162 121.300 -0.162 0.000 3.118 263 W HA 0.691 5.357 4.660 0.011 0.000 0.328 263 W C -0.649 175.842 176.519 -0.048 0.000 1.239 263 W CA -0.890 56.353 57.345 -0.171 0.000 1.176 263 W CB 0.457 29.781 29.460 -0.227 0.000 1.433 263 W HN 0.498 nan 8.180 nan 0.000 0.562 264 G N 0.643 109.523 108.800 0.133 0.000 2.698 264 G HA2 0.502 4.469 3.960 0.011 0.000 0.293 264 G HA3 0.502 4.469 3.960 0.011 0.000 0.293 264 G C -2.072 172.982 174.900 0.256 0.000 1.437 264 G CA -0.899 44.239 45.100 0.063 0.000 0.852 264 G HN 0.399 nan 8.290 nan 0.000 0.499 265 E N 0.575 120.914 120.200 0.232 0.000 2.070 265 E HA 0.517 4.873 4.350 0.011 0.000 0.261 265 E C 0.672 177.348 176.600 0.126 0.000 0.926 265 E CA 0.419 56.946 56.400 0.211 0.000 0.760 265 E CB 1.261 31.098 29.700 0.228 0.000 1.133 265 E HN 1.339 nan 8.360 nan 0.000 0.420 266 G N 1.581 110.449 108.800 0.113 0.000 2.660 266 G HA2 -0.224 3.742 3.960 0.011 0.000 0.215 266 G HA3 -0.224 3.742 3.960 0.011 0.000 0.215 266 G C -0.625 174.312 174.900 0.061 0.000 1.345 266 G CA -0.658 44.488 45.100 0.078 0.000 0.877 266 G HN 0.592 nan 8.290 nan 0.000 0.549 267 c N -0.588 118.039 118.600 0.045 0.000 2.481 267 c HA 0.654 5.230 4.570 0.011 0.000 0.324 267 c C 0.322 174.428 174.090 0.028 0.000 1.170 267 c CA 0.760 57.112 56.329 0.039 0.000 1.361 267 c CB 0.991 43.529 42.510 0.047 0.000 1.977 267 c HN 1.445 nan 8.230 nan 0.000 0.459 268 D N 2.191 122.605 120.400 0.023 0.000 2.686 268 D HA -0.170 4.476 4.640 0.011 0.000 0.235 268 D C 0.212 176.511 176.300 -0.002 0.000 1.160 268 D CA 0.981 54.993 54.000 0.019 0.000 0.645 268 D CB -0.192 40.630 40.800 0.037 0.000 1.039 268 D HN 0.597 nan 8.370 nan 0.000 0.423 269 R N 0.851 121.336 120.500 -0.025 0.000 2.486 269 R HA 0.326 4.672 4.340 0.011 0.000 0.286 269 R C 0.027 176.282 176.300 -0.075 0.000 0.999 269 R CA -0.825 55.256 56.100 -0.031 0.000 0.993 269 R CB 0.732 31.020 30.300 -0.019 0.000 1.084 269 R HN 0.162 nan 8.270 nan 0.000 0.487 270 D N 0.410 120.778 120.400 -0.054 0.000 2.414 270 D HA 0.103 4.750 4.640 0.011 0.000 0.242 270 D C 1.281 177.514 176.300 -0.112 0.000 1.129 270 D CA 1.041 54.999 54.000 -0.070 0.000 0.885 270 D CB 0.781 41.566 40.800 -0.026 0.000 1.198 270 D HN 0.784 nan 8.370 nan 0.000 0.437 271 G N 1.283 109.977 108.800 -0.175 0.000 2.166 271 G HA2 -0.260 3.707 3.960 0.011 0.000 0.260 271 G HA3 -0.260 3.707 3.960 0.011 0.000 0.260 271 G C 0.310 175.020 174.900 -0.317 0.000 0.986 271 G CA 0.385 45.381 45.100 -0.174 0.000 0.683 271 G HN 0.403 nan 8.290 nan 0.000 0.527 272 K N -0.959 119.115 120.400 -0.542 0.000 2.395 272 K HA 0.751 5.078 4.320 0.011 0.000 0.247 272 K C -0.872 175.245 176.600 -0.805 0.000 0.973 272 K CA -0.655 55.380 56.287 -0.421 0.000 0.828 272 K CB 1.895 34.318 32.500 -0.128 0.000 1.272 272 K HN 0.180 nan 8.250 nan 0.000 0.439 273 Y N -1.555 118.729 120.300 -0.026 0.000 2.609 273 Y HA 0.468 5.025 4.550 0.011 0.000 0.342 273 Y C 0.727 176.458 175.900 -0.282 0.000 1.058 273 Y CA -1.212 56.795 58.100 -0.155 0.000 1.055 273 Y CB 1.721 40.024 38.460 -0.261 0.000 1.292 273 Y HN 0.675 nan 8.280 nan 0.000 0.476 274 G N 0.609 109.329 108.800 -0.132 0.000 2.420 274 G HA2 0.510 4.477 3.960 0.011 0.000 0.284 274 G HA3 0.510 4.477 3.960 0.011 0.000 0.284 274 G C -1.572 172.902 174.900 -0.711 0.000 1.177 274 G CA -0.214 44.682 45.100 -0.340 0.000 0.841 274 G HN 0.350 nan 8.290 nan 0.000 0.527 275 F N 0.027 119.408 119.950 -0.947 0.000 2.480 275 F HA 0.567 5.101 4.527 0.011 0.000 0.329 275 F C -0.539 174.631 175.800 -1.050 0.000 1.091 275 F CA -0.388 57.056 58.000 -0.926 0.000 0.972 275 F CB 2.250 40.453 39.000 -1.328 0.000 1.150 275 F HN 0.324 nan 8.300 nan 0.000 0.467 276 Y N -0.063 119.856 120.300 -0.635 0.000 2.499 276 Y HA 0.407 4.963 4.550 0.011 0.000 0.347 276 Y C 0.093 175.712 175.900 -0.468 0.000 0.987 276 Y CA -1.412 56.284 58.100 -0.674 0.000 1.044 276 Y CB 1.705 39.407 38.460 -1.264 0.000 1.245 276 Y HN 0.379 nan 8.280 nan 0.000 0.461 277 T N 2.589 117.135 114.554 -0.014 0.000 2.814 277 T HA -0.018 4.339 4.350 0.011 0.000 0.297 277 T C -0.152 174.694 174.700 0.243 0.000 0.956 277 T CA -0.189 61.986 62.100 0.124 0.000 1.123 277 T CB -0.195 68.759 68.868 0.143 0.000 0.902 277 T HN 0.467 nan 8.240 nan 0.000 0.528 278 H N 4.647 123.867 119.070 0.250 0.000 3.291 278 H HA 0.100 4.662 4.556 0.011 0.000 0.256 278 H C 1.071 176.556 175.328 0.261 0.000 1.315 278 H CA -0.342 55.924 56.048 0.365 0.000 1.521 278 H CB -0.105 29.834 29.762 0.296 0.000 1.621 278 H HN 0.393 nan 8.280 nan 0.000 0.498 279 V N 6.004 126.152 119.914 0.391 0.000 2.332 279 V HA -0.294 3.833 4.120 0.011 0.000 0.248 279 V C 2.223 178.524 176.094 0.345 0.000 1.055 279 V CA 1.854 64.353 62.300 0.331 0.000 1.038 279 V CB -0.865 31.129 31.823 0.285 0.000 0.651 279 V HN 0.601 nan 8.190 nan 0.000 0.450 280 F N 1.494 121.626 119.950 0.303 0.000 2.134 280 F HA -0.193 4.341 4.527 0.011 0.000 0.299 280 F C 2.481 178.402 175.800 0.202 0.000 1.097 280 F CA 2.007 60.146 58.000 0.233 0.000 1.264 280 F CB -0.401 38.724 39.000 0.207 0.000 1.001 280 F HN -0.032 nan 8.300 nan 0.000 0.479 281 R N 0.291 120.787 120.500 -0.006 0.000 2.170 281 R HA -0.079 4.268 4.340 0.011 0.000 0.242 281 R C 1.295 177.495 176.300 -0.166 0.000 1.145 281 R CA 1.625 57.573 56.100 -0.254 0.000 0.984 281 R CB -0.417 29.725 30.300 -0.264 0.000 0.869 281 R HN 0.472 nan 8.270 nan 0.000 0.455 282 L N -0.337 120.880 121.223 -0.011 0.000 2.910 282 L HA 0.232 4.579 4.340 0.011 0.000 0.252 282 L C 1.509 178.468 176.870 0.148 0.000 1.195 282 L CA -0.209 54.690 54.840 0.098 0.000 1.003 282 L CB 0.295 42.458 42.059 0.174 0.000 1.328 282 L HN 0.042 nan 8.230 nan 0.000 0.540 283 K N 1.101 121.501 120.400 0.000 0.000 2.097 283 K HA -0.187 4.140 4.320 0.011 0.000 0.206 283 K C 1.751 178.366 176.600 0.024 0.000 1.049 283 K CA 1.426 57.732 56.287 0.031 0.000 0.933 283 K CB 0.235 32.732 32.500 -0.006 0.000 0.717 283 K HN 0.174 nan 8.250 nan 0.000 0.442 284 K N -0.508 119.890 120.400 -0.003 0.000 2.103 284 K HA -0.205 4.121 4.320 0.011 0.000 0.207 284 K C 1.597 178.229 176.600 0.054 0.000 1.048 284 K CA 1.829 58.121 56.287 0.009 0.000 0.930 284 K CB -0.307 32.197 32.500 0.007 0.000 0.716 284 K HN 0.359 nan 8.250 nan 0.000 0.444 285 W N 1.221 122.497 121.300 -0.040 0.000 2.418 285 W HA -0.015 4.653 4.660 0.014 0.000 0.292 285 W C 1.363 177.832 176.519 -0.084 0.000 1.213 285 W CA 0.980 58.292 57.345 -0.054 0.000 1.283 285 W CB -0.057 29.390 29.460 -0.022 0.000 1.119 285 W HN -0.084 nan 8.180 nan 0.000 0.542 286 I N 0.529 121.040 120.570 -0.099 0.000 2.142 286 I HA -0.359 3.818 4.170 0.011 0.000 0.240 286 I C 2.543 178.395 176.117 -0.441 0.000 1.078 286 I CA 1.809 62.895 61.300 -0.357 0.000 1.343 286 I CB -0.819 37.141 38.000 -0.067 0.000 1.046 286 I HN 0.034 nan 8.210 nan 0.000 0.405 287 Q N 0.602 120.251 119.800 -0.252 0.000 2.061 287 Q HA -0.231 4.116 4.340 0.011 0.000 0.204 287 Q C 2.316 178.141 176.000 -0.291 0.000 0.984 287 Q CA 1.570 57.232 55.803 -0.235 0.000 0.846 287 Q CB -0.026 28.638 28.738 -0.124 0.000 0.902 287 Q HN 0.217 nan 8.270 nan 0.000 0.421 288 K N 0.022 120.255 120.400 -0.278 0.000 1.988 288 K HA -0.207 4.119 4.320 0.011 0.000 0.221 288 K C 2.004 178.379 176.600 -0.375 0.000 1.053 288 K CA 1.758 57.879 56.287 -0.275 0.000 0.959 288 K CB -0.671 31.703 32.500 -0.210 0.000 0.728 288 K HN 0.119 nan 8.250 nan 0.000 0.447 289 V N 1.950 121.528 119.914 -0.559 0.000 2.231 289 V HA -0.312 3.814 4.120 0.011 0.000 0.250 289 V C 2.504 178.321 176.094 -0.462 0.000 1.058 289 V CA 2.169 64.160 62.300 -0.515 0.000 1.022 289 V CB -0.422 30.783 31.823 -1.030 0.000 0.640 289 V HN 0.314 nan 8.190 nan 0.000 0.445 290 I N 0.109 120.248 120.570 -0.719 0.000 2.091 290 I HA -0.309 3.868 4.170 0.011 0.000 0.239 290 I C 2.351 178.320 176.117 -0.247 0.000 1.061 290 I CA 2.074 62.959 61.300 -0.692 0.000 1.317 290 I CB -0.626 36.942 38.000 -0.721 0.000 1.031 290 I HN 0.364 nan 8.210 nan 0.000 0.401 291 D N 0.368 120.625 120.400 -0.239 0.000 2.087 291 D HA -0.190 4.456 4.640 0.011 0.000 0.192 291 D C 2.270 178.466 176.300 -0.173 0.000 0.993 291 D CA 1.162 55.069 54.000 -0.155 0.000 0.828 291 D CB -0.523 40.184 40.800 -0.155 0.000 0.968 291 D HN 0.343 nan 8.370 nan 0.000 0.448 292 Q N -0.616 119.002 119.800 -0.304 0.000 2.135 292 Q HA -0.077 4.270 4.340 0.011 0.000 0.204 292 Q C 0.722 176.403 176.000 -0.533 0.000 0.981 292 Q CA 0.933 56.430 55.803 -0.510 0.000 0.856 292 Q CB -0.075 28.161 28.738 -0.837 0.000 0.902 292 Q HN 0.327 nan 8.270 nan 0.000 0.425 293 F N 0.000 119.911 119.950 -0.065 0.000 2.286 293 F HA 0.000 4.531 4.527 0.006 0.000 0.279 293 F CA 0.000 58.032 58.000 0.054 0.000 1.383 293 F CB 0.000 39.016 39.000 0.027 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574