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 2ec8_1_A DATA FIRST_RESID 11 DATA SEQUENCE LCVLLLLLXX XXXXXXXXXX XXEPSPPSIH PGKSDLIVRV GDEIRLLcTD DATA SEQUENCE PGFVKWTFEI LDETNENKQN EWITEKAEAT NTGKYTcTNK HGLSNSIYVF DATA SEQUENCE VRDPAKLFLV DRSLYGKEDN DTLVRcPLTD PEVTNYSLKG cQGKPLPKDL DATA SEQUENCE RFIPDPKAGI MIKSVKRAYH RLcLHcSVDX XXXSVLSEKF ILKVRPAFKA DATA SEQUENCE VPVVSVSKAS YLLREGEEFT VTcTIKDVSS SVYSTWKREN SQTKLQEKYN DATA SEQUENCE SWHHGDFNYE RQATLTISSA RVNDSGVFMc YANNTFGSAN VTTTLEVVDK DATA SEQUENCE GFINIFPMIN TTVFVNDGEN VDLIVEYEAF PKPEHQQWIY MNRTFTDKWE DATA SEQUENCE DYPKSENESN IRYVSELHLT RLKGTEGGTY TFLVSNSDVN AAIAFNVYVN DATA SEQUENCE TKPEILTYDR LVNGMLQcVA AGFPEPTIDW YFCXXXXXXX XXXVLPVDVQ DATA SEQUENCE TLNSXGPPFG KLVVQSSIDS SAFKHXXXXX cKAYNDVGKT SAYFNFAF 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.947 176.870 0.128 0.000 1.165 11 L CA 0.000 54.880 54.840 0.066 0.000 0.813 11 L CB 0.000 42.094 42.059 0.059 0.000 0.961 12 C N 1.209 120.565 119.300 0.094 0.000 2.703 12 C HA 0.515 4.982 4.460 0.012 0.000 0.411 12 C C 1.331 176.366 174.990 0.076 0.000 1.290 12 C CA 0.386 59.461 59.018 0.094 0.000 2.054 12 C CB 0.662 28.433 27.740 0.051 0.000 2.732 12 C HN 1.867 nan 8.230 nan 0.000 0.650 13 V N 5.569 125.500 119.914 0.028 0.000 2.498 13 V HA 0.418 4.545 4.120 0.012 0.000 0.279 13 V C -0.075 176.005 176.094 -0.024 0.000 1.048 13 V CA -0.595 61.687 62.300 -0.030 0.000 0.967 13 V CB 0.627 32.344 31.823 -0.177 0.000 0.988 13 V HN 0.639 nan 8.190 nan 0.000 0.473 14 L N 6.159 127.374 121.223 -0.014 0.000 2.628 14 L HA -0.017 4.330 4.340 0.012 0.000 0.292 14 L C 0.292 177.151 176.870 -0.018 0.000 1.250 14 L CA 0.739 55.572 54.840 -0.010 0.000 0.892 14 L CB -0.348 41.706 42.059 -0.007 0.000 1.138 14 L HN 0.617 nan 8.230 nan 0.000 0.502 15 L N 5.868 127.084 121.223 -0.012 0.000 2.387 15 L HA 0.173 4.520 4.340 0.012 0.000 0.267 15 L C 0.225 177.087 176.870 -0.013 0.000 1.197 15 L CA 0.364 55.196 54.840 -0.014 0.000 1.070 15 L CB -0.599 41.455 42.059 -0.009 0.000 1.349 15 L HN 0.388 nan 8.230 nan 0.000 0.422 16 L N 3.533 124.745 121.223 -0.017 0.000 2.382 16 L HA 0.154 4.501 4.340 0.012 0.000 0.259 16 L C 0.401 177.263 176.870 -0.014 0.000 1.291 16 L CA -0.106 54.725 54.840 -0.015 0.000 1.176 16 L CB -0.437 41.611 42.059 -0.018 0.000 1.373 16 L HN 0.386 nan 8.230 nan 0.000 0.426 17 L N 3.168 124.385 121.223 -0.011 0.000 2.554 17 L HA 0.248 4.595 4.340 0.012 0.000 0.293 17 L C 0.448 177.312 176.870 -0.010 0.000 1.252 17 L CA 0.507 55.341 54.840 -0.010 0.000 0.862 17 L CB -0.152 41.902 42.059 -0.008 0.000 1.113 17 L HN 0.470 nan 8.230 nan 0.000 0.510 34 P HA 0.401 nan 4.420 nan 0.000 0.264 34 P C -0.239 177.047 177.300 -0.024 0.000 1.193 34 P CA 0.083 63.147 63.100 -0.060 0.000 0.763 34 P CB 1.344 32.994 31.700 -0.083 0.000 0.810 35 S N 2.790 118.466 115.700 -0.040 0.000 2.638 35 S HA 0.613 5.090 4.470 0.012 0.000 0.298 35 S C -2.453 172.145 174.600 -0.005 0.000 1.111 35 S CA -1.587 56.606 58.200 -0.013 0.000 1.027 35 S CB 0.833 64.027 63.200 -0.011 0.000 1.064 35 S HN 0.374 nan 8.310 nan 0.000 0.525 36 P HA 0.356 nan 4.420 nan 0.000 0.276 36 P C -2.794 174.510 177.300 0.006 0.000 1.244 36 P CA -1.575 61.528 63.100 0.006 0.000 0.801 36 P CB -0.327 31.377 31.700 0.006 0.000 1.006 37 P HA 0.033 nan 4.420 nan 0.000 0.268 37 P C 0.010 177.323 177.300 0.021 0.000 1.205 37 P CA 0.165 63.276 63.100 0.017 0.000 0.771 37 P CB 0.471 32.176 31.700 0.009 0.000 0.858 38 S N 2.425 118.156 115.700 0.052 0.000 2.562 38 S HA 0.513 4.990 4.470 0.012 0.000 0.275 38 S C -0.153 174.518 174.600 0.118 0.000 1.281 38 S CA -0.678 57.565 58.200 0.070 0.000 1.045 38 S CB -0.215 63.054 63.200 0.115 0.000 0.962 38 S HN 0.282 nan 8.310 nan 0.000 0.503 39 I N 3.974 124.591 120.570 0.079 0.000 2.569 39 I HA 0.430 4.607 4.170 0.012 0.000 0.296 39 I C -0.370 175.773 176.117 0.043 0.000 1.028 39 I CA -0.714 60.690 61.300 0.173 0.000 1.082 39 I CB 1.837 39.957 38.000 0.199 0.000 1.264 39 I HN 0.631 nan 8.210 nan 0.000 0.429 40 H N 5.322 124.469 119.070 0.130 0.000 2.589 40 H HA 0.369 4.932 4.556 0.011 0.000 0.351 40 H C -2.468 172.894 175.328 0.057 0.000 1.074 40 H CA -1.607 54.487 56.048 0.076 0.000 1.203 40 H CB 2.432 32.225 29.762 0.052 0.000 1.558 40 H HN 0.274 nan 8.280 nan 0.000 0.522 41 P HA 0.050 nan 4.420 nan 0.000 0.274 41 P C 0.425 177.707 177.300 -0.030 0.000 1.237 41 P CA -0.453 62.674 63.100 0.046 0.000 0.793 41 P CB 1.034 32.753 31.700 0.031 0.000 0.977 42 G N 2.190 110.931 108.800 -0.097 0.000 2.985 42 G HA2 0.257 4.224 3.960 0.012 0.000 0.282 42 G HA3 0.257 4.224 3.960 0.012 0.000 0.282 42 G C -0.065 174.818 174.900 -0.029 0.000 0.791 42 G CA -0.238 44.803 45.100 -0.099 0.000 1.934 42 G HN 0.359 nan 8.290 nan 0.000 0.563 43 K N 0.916 121.317 120.400 0.001 0.000 2.509 43 K HA 0.420 4.747 4.320 0.012 0.000 0.266 43 K C 0.546 177.173 176.600 0.044 0.000 0.987 43 K CA -0.846 55.455 56.287 0.023 0.000 0.868 43 K CB 1.964 34.481 32.500 0.028 0.000 1.421 43 K HN 0.121 nan 8.250 nan 0.000 0.444 44 S N 0.421 116.155 115.700 0.057 0.000 2.387 44 S HA -0.047 4.430 4.470 0.012 0.000 0.221 44 S C 0.069 174.732 174.600 0.104 0.000 1.041 44 S CA 1.064 59.309 58.200 0.075 0.000 0.959 44 S CB 0.054 63.294 63.200 0.067 0.000 0.843 44 S HN 0.766 nan 8.310 nan 0.000 0.488 45 D N -0.039 120.430 120.400 0.116 0.000 2.490 45 D HA 0.520 5.167 4.640 0.012 0.000 0.232 45 D C -1.094 175.293 176.300 0.146 0.000 1.053 45 D CA -0.696 53.397 54.000 0.156 0.000 0.914 45 D CB 1.624 42.579 40.800 0.259 0.000 1.431 45 D HN 0.127 nan 8.370 nan 0.000 0.483 46 L N 0.833 122.142 121.223 0.143 0.000 2.439 46 L HA 0.459 4.806 4.340 0.012 0.000 0.270 46 L C -1.747 175.217 176.870 0.158 0.000 0.972 46 L CA -0.607 54.295 54.840 0.104 0.000 0.836 46 L CB 1.329 43.393 42.059 0.010 0.000 1.255 46 L HN 0.371 nan 8.230 nan 0.000 0.404 47 I N 5.505 126.171 120.570 0.160 0.000 2.519 47 I HA 0.532 4.709 4.170 0.012 0.000 0.287 47 I C -0.222 175.940 176.117 0.075 0.000 1.047 47 I CA -0.205 61.190 61.300 0.158 0.000 1.381 47 I CB 1.484 39.536 38.000 0.088 0.000 1.417 47 I HN 0.314 nan 8.210 nan 0.000 0.540 48 V N 5.801 125.755 119.914 0.066 0.000 2.668 48 V HA 0.419 4.546 4.120 0.012 0.000 0.304 48 V C -0.056 176.048 176.094 0.016 0.000 1.071 48 V CA -1.032 61.280 62.300 0.019 0.000 0.894 48 V CB 1.868 33.684 31.823 -0.012 0.000 1.008 48 V HN 0.575 nan 8.190 nan 0.000 0.425 49 R N 2.140 122.642 120.500 0.003 0.000 2.570 49 R HA 0.313 4.660 4.340 0.012 0.000 0.277 49 R C -0.186 176.113 176.300 -0.001 0.000 1.039 49 R CA -0.017 56.083 56.100 -0.001 0.000 1.065 49 R CB 0.420 30.716 30.300 -0.007 0.000 0.964 49 R HN 0.559 nan 8.270 nan 0.000 0.428 50 V N 3.103 123.018 119.914 0.002 0.000 2.814 50 V HA 0.102 4.229 4.120 0.012 0.000 0.307 50 V C 1.712 177.805 176.094 -0.002 0.000 1.089 50 V CA 1.611 63.913 62.300 0.003 0.000 1.212 50 V CB 0.689 32.514 31.823 0.004 0.000 0.912 50 V HN 1.046 nan 8.190 nan 0.000 0.497 51 G N 2.881 111.680 108.800 -0.002 0.000 2.205 51 G HA2 -0.202 3.765 3.960 0.012 0.000 0.261 51 G HA3 -0.202 3.765 3.960 0.012 0.000 0.261 51 G C -0.063 174.832 174.900 -0.009 0.000 0.980 51 G CA 0.277 45.374 45.100 -0.004 0.000 0.632 51 G HN 0.701 nan 8.290 nan 0.000 0.533 52 D N 0.228 120.621 120.400 -0.012 0.000 2.332 52 D HA 0.494 5.141 4.640 0.012 0.000 0.252 52 D C 0.390 176.676 176.300 -0.023 0.000 1.050 52 D CA -0.465 53.525 54.000 -0.017 0.000 0.970 52 D CB 1.082 41.872 40.800 -0.017 0.000 1.141 52 D HN 0.391 nan 8.370 nan 0.000 0.485 53 E N 0.935 121.118 120.200 -0.027 0.000 2.338 53 E HA 0.188 4.545 4.350 0.012 0.000 0.272 53 E C -0.536 176.031 176.600 -0.054 0.000 1.029 53 E CA -0.315 56.065 56.400 -0.034 0.000 0.872 53 E CB 0.575 30.255 29.700 -0.032 0.000 1.015 53 E HN 0.336 nan 8.360 nan 0.000 0.417 54 I N 5.295 125.826 120.570 -0.065 0.000 2.297 54 I HA 0.245 4.422 4.170 0.012 0.000 0.291 54 I C 0.295 176.345 176.117 -0.112 0.000 1.033 54 I CA -0.311 60.909 61.300 -0.134 0.000 1.253 54 I CB 0.872 38.738 38.000 -0.223 0.000 1.396 54 I HN 0.387 nan 8.210 nan 0.000 0.476 55 R N 8.000 128.423 120.500 -0.129 0.000 2.310 55 R HA 0.565 4.912 4.340 0.012 0.000 0.316 55 R C -1.647 174.569 176.300 -0.140 0.000 1.004 55 R CA -0.488 55.554 56.100 -0.097 0.000 0.900 55 R CB 0.742 31.007 30.300 -0.059 0.000 1.152 55 R HN 0.636 nan 8.270 nan 0.000 0.513 56 L N 5.088 126.186 121.223 -0.208 0.000 2.317 56 L HA 0.546 4.893 4.340 0.012 0.000 0.281 56 L C -0.844 175.998 176.870 -0.048 0.000 1.024 56 L CA -1.272 53.419 54.840 -0.248 0.000 0.810 56 L CB 1.816 43.443 42.059 -0.720 0.000 1.240 56 L HN 0.517 nan 8.230 nan 0.000 0.427 57 L N 3.317 124.635 121.223 0.158 0.000 2.381 57 L HA 0.523 4.870 4.340 0.012 0.000 0.274 57 L C -1.021 176.104 176.870 0.426 0.000 0.988 57 L CA -0.043 54.951 54.840 0.257 0.000 0.824 57 L CB 1.704 43.839 42.059 0.127 0.000 1.263 57 L HN 0.687 nan 8.230 nan 0.000 0.410 58 c N 3.477 122.311 118.600 0.390 0.000 2.298 58 c HA 0.764 5.341 4.570 0.012 0.000 0.323 58 c C 0.029 174.130 174.090 0.017 0.000 1.284 58 c CA -0.124 56.315 56.329 0.182 0.000 1.577 58 c CB 0.540 43.008 42.510 -0.069 0.000 2.249 58 c HN 0.929 nan 8.230 nan 0.000 0.497 59 T N 4.701 119.303 114.554 0.081 0.000 2.756 59 T HA 0.497 4.854 4.350 0.012 0.000 0.290 59 T C -1.130 173.608 174.700 0.063 0.000 0.985 59 T CA 0.051 62.178 62.100 0.044 0.000 0.955 59 T CB 0.681 69.582 68.868 0.056 0.000 0.930 59 T HN 0.829 nan 8.240 nan 0.000 0.451 60 D N 3.223 123.663 120.400 0.067 0.000 2.804 60 D HA 0.296 4.943 4.640 0.012 0.000 0.209 60 D C -1.707 174.650 176.300 0.094 0.000 1.314 60 D CA -1.299 52.753 54.000 0.087 0.000 0.894 60 D CB 1.713 42.588 40.800 0.126 0.000 1.615 60 D HN 0.135 nan 8.370 nan 0.000 0.571 61 P HA 0.053 nan 4.420 nan 0.000 0.221 61 P C 0.835 178.177 177.300 0.069 0.000 1.145 61 P CA 0.609 63.739 63.100 0.049 0.000 0.795 61 P CB 0.310 32.021 31.700 0.018 0.000 0.775 62 G N -0.738 108.104 108.800 0.069 0.000 4.291 62 G HA2 0.194 4.161 3.960 0.012 0.000 0.304 62 G HA3 0.194 4.161 3.960 0.012 0.000 0.304 62 G C -0.391 174.561 174.900 0.088 0.000 1.264 62 G CA -0.470 44.673 45.100 0.072 0.000 1.039 62 G HN 0.100 nan 8.290 nan 0.000 0.578 63 F N 0.795 120.740 119.950 -0.008 0.000 2.595 63 F HA 0.263 4.796 4.527 0.011 0.000 0.359 63 F C 0.860 176.656 175.800 -0.007 0.000 1.147 63 F CA 0.429 58.415 58.000 -0.023 0.000 1.341 63 F CB 1.223 40.214 39.000 -0.015 0.000 1.104 63 F HN -0.053 nan 8.300 nan 0.000 0.603 64 V N 3.359 122.662 119.914 -1.019 0.000 3.264 64 V HA 0.184 4.311 4.120 0.012 0.000 0.217 64 V C -0.289 175.161 176.094 -1.072 0.000 1.236 64 V CA 0.680 62.545 62.300 -0.726 0.000 1.287 64 V CB 0.126 31.719 31.823 -0.383 0.000 1.241 64 V HN 0.796 nan 8.190 nan 0.000 0.518 65 K N -1.351 118.365 120.400 -1.140 0.000 2.555 65 K HA 0.396 4.723 4.320 0.012 0.000 0.279 65 K C -2.326 174.197 176.600 -0.129 0.000 0.986 65 K CA -0.768 55.264 56.287 -0.425 0.000 0.880 65 K CB 1.849 34.295 32.500 -0.090 0.000 1.474 65 K HN 0.096 nan 8.250 nan 0.000 0.433 66 W N 1.012 122.516 121.300 0.340 0.000 2.573 66 W HA 0.414 5.081 4.660 0.011 0.000 0.326 66 W C -0.689 176.043 176.519 0.355 0.000 1.049 66 W CA -0.256 57.356 57.345 0.445 0.000 1.220 66 W CB 2.636 32.532 29.460 0.728 0.000 1.373 66 W HN 0.422 nan 8.180 nan 0.000 0.507 67 T N 4.580 119.422 114.554 0.480 0.000 2.807 67 T HA 0.413 4.770 4.350 0.012 0.000 0.279 67 T C -1.413 173.402 174.700 0.192 0.000 0.993 67 T CA -0.397 61.877 62.100 0.291 0.000 0.970 67 T CB 0.740 69.677 68.868 0.115 0.000 0.950 67 T HN 0.160 nan 8.240 nan 0.000 0.441 68 F N 3.189 123.089 119.950 -0.082 0.000 2.492 68 F HA 0.638 5.171 4.527 0.009 0.000 0.327 68 F C -0.528 175.092 175.800 -0.300 0.000 1.079 68 F CA -1.342 56.358 58.000 -0.499 0.000 0.967 68 F CB 1.277 39.832 39.000 -0.742 0.000 1.169 68 F HN 0.654 nan 8.300 nan 0.000 0.472 69 E N 6.235 125.495 120.200 -1.567 0.000 2.565 69 E HA 0.273 4.630 4.350 0.012 0.000 0.343 69 E C -1.539 174.403 176.600 -1.097 0.000 0.968 69 E CA -0.637 55.090 56.400 -1.121 0.000 0.773 69 E CB 0.987 30.398 29.700 -0.483 0.000 1.513 69 E HN 0.575 nan 8.360 nan 0.000 0.384 70 I N 2.308 122.200 120.570 -1.129 0.000 3.521 70 I HA 0.211 4.388 4.170 0.012 0.000 0.223 70 I C 1.395 177.372 176.117 -0.233 0.000 1.379 70 I CA -0.536 60.517 61.300 -0.412 0.000 0.721 70 I CB 0.307 38.228 38.000 -0.131 0.000 1.787 70 I HN 0.756 nan 8.210 nan 0.000 0.883 71 L N 0.641 121.819 121.223 -0.076 0.000 1.950 71 L HA -0.258 4.089 4.340 0.012 0.000 0.233 71 L C 1.429 178.267 176.870 -0.052 0.000 1.090 71 L CA 2.150 56.974 54.840 -0.028 0.000 0.809 71 L CB -0.614 41.459 42.059 0.023 0.000 0.905 71 L HN 0.612 nan 8.230 nan 0.000 0.439 72 D N -1.605 118.774 120.400 -0.035 0.000 2.407 72 D HA 0.071 4.718 4.640 0.012 0.000 0.208 72 D C 0.287 176.557 176.300 -0.050 0.000 1.083 72 D CA 0.066 54.044 54.000 -0.035 0.000 0.844 72 D CB 0.169 40.965 40.800 -0.007 0.000 0.967 72 D HN 0.366 nan 8.370 nan 0.000 0.506 73 E N 0.630 120.791 120.200 -0.063 0.000 2.437 73 E HA 0.172 4.529 4.350 0.012 0.000 0.263 73 E C -0.193 176.329 176.600 -0.130 0.000 1.030 73 E CA 0.715 57.079 56.400 -0.061 0.000 0.934 73 E CB 0.721 30.401 29.700 -0.033 0.000 0.943 73 E HN -0.134 nan 8.360 nan 0.000 0.444 74 T N 2.823 117.345 114.554 -0.054 0.000 2.923 74 T HA 0.426 4.783 4.350 0.012 0.000 0.311 74 T C -1.039 173.702 174.700 0.069 0.000 1.183 74 T CA -0.812 61.261 62.100 -0.045 0.000 1.020 74 T CB 1.364 70.218 68.868 -0.024 0.000 1.165 74 T HN 0.457 nan 8.240 nan 0.000 0.482 75 N N 0.946 119.727 118.700 0.135 0.000 2.636 75 N HA 0.264 5.011 4.740 0.012 0.000 0.261 75 N C -1.835 173.856 175.510 0.302 0.000 1.195 75 N CA -0.420 52.779 53.050 0.247 0.000 0.902 75 N CB 2.189 40.923 38.487 0.411 0.000 1.627 75 N HN 0.560 nan 8.380 nan 0.000 0.491 76 E N 0.948 121.303 120.200 0.259 0.000 2.312 76 E HA 0.389 4.746 4.350 0.012 0.000 0.267 76 E C -1.442 175.300 176.600 0.237 0.000 0.894 76 E CA -0.854 55.711 56.400 0.275 0.000 0.773 76 E CB 2.281 32.081 29.700 0.166 0.000 1.241 76 E HN 0.385 nan 8.360 nan 0.000 0.432 77 N N 0.236 119.120 118.700 0.306 0.000 2.478 77 N HA 0.201 4.948 4.740 0.012 0.000 0.291 77 N C -0.826 174.875 175.510 0.319 0.000 1.090 77 N CA -0.228 52.926 53.050 0.173 0.000 0.911 77 N CB 1.346 39.770 38.487 -0.104 0.000 1.546 77 N HN 0.397 nan 8.380 nan 0.000 0.500 78 K N 2.245 122.779 120.400 0.224 0.000 2.551 78 K HA 0.179 4.506 4.320 0.012 0.000 0.204 78 K C 0.070 176.918 176.600 0.414 0.000 1.033 78 K CA 0.263 56.728 56.287 0.296 0.000 1.187 78 K CB -0.469 32.126 32.500 0.157 0.000 0.900 78 K HN 0.630 nan 8.250 nan 0.000 0.499 79 Q N 1.056 121.074 119.800 0.363 0.000 2.307 79 Q HA 0.141 4.488 4.340 0.012 0.000 0.262 79 Q C 0.087 176.190 176.000 0.172 0.000 0.961 79 Q CA -0.601 55.329 55.803 0.212 0.000 0.882 79 Q CB 1.468 30.240 28.738 0.057 0.000 1.264 79 Q HN 0.504 nan 8.270 nan 0.000 0.446 80 N N 1.575 120.120 118.700 -0.259 0.000 2.258 80 N HA -0.244 4.503 4.740 0.012 0.000 0.187 80 N C 0.118 175.653 175.510 0.041 0.000 1.012 80 N CA 1.099 53.728 53.050 -0.702 0.000 0.870 80 N CB 0.204 38.277 38.487 -0.689 0.000 0.977 80 N HN 0.679 nan 8.380 nan 0.000 0.434 81 E N -0.434 119.796 120.200 0.050 0.000 2.113 81 E HA 0.062 4.419 4.350 0.012 0.000 0.273 81 E C -1.294 175.303 176.600 -0.004 0.000 0.924 81 E CA -0.905 55.531 56.400 0.060 0.000 0.764 81 E CB 0.717 30.414 29.700 -0.006 0.000 1.104 81 E HN 0.245 nan 8.360 nan 0.000 0.406 82 W N 7.623 128.708 121.300 -0.359 0.000 2.335 82 W HA 0.422 5.088 4.660 0.010 0.000 0.307 82 W C -1.555 174.770 176.519 -0.324 0.000 1.117 82 W CA -0.845 56.242 57.345 -0.430 0.000 1.228 82 W CB 0.459 29.421 29.460 -0.829 0.000 1.240 82 W HN 0.511 nan 8.180 nan 0.000 0.468 83 I N 6.167 126.631 120.570 -0.176 0.000 2.439 83 I HA 0.148 4.325 4.170 0.012 0.000 0.285 83 I C -0.282 175.787 176.117 -0.080 0.000 1.021 83 I CA -0.290 60.973 61.300 -0.062 0.000 1.091 83 I CB 2.183 40.124 38.000 -0.097 0.000 1.242 83 I HN 0.115 nan 8.210 nan 0.000 0.439 84 T N 5.328 119.919 114.554 0.062 0.000 2.791 84 T HA 0.250 4.607 4.350 0.012 0.000 0.288 84 T C 0.866 175.566 174.700 -0.000 0.000 0.999 84 T CA -0.529 61.596 62.100 0.043 0.000 0.952 84 T CB 1.838 70.796 68.868 0.150 0.000 0.938 84 T HN 0.544 nan 8.240 nan 0.000 0.444 85 E N 2.367 122.554 120.200 -0.022 0.000 2.015 85 E HA -0.076 4.281 4.350 0.012 0.000 0.191 85 E C 0.120 176.710 176.600 -0.017 0.000 0.991 85 E CA 1.004 57.390 56.400 -0.024 0.000 0.802 85 E CB 0.155 29.838 29.700 -0.028 0.000 0.759 85 E HN 0.375 nan 8.360 nan 0.000 0.447 86 K N 0.794 121.188 120.400 -0.011 0.000 2.459 86 K HA 0.364 4.691 4.320 0.012 0.000 0.218 86 K C -0.899 175.699 176.600 -0.003 0.000 1.067 86 K CA -0.257 56.025 56.287 -0.008 0.000 1.045 86 K CB 1.625 34.122 32.500 -0.005 0.000 1.623 86 K HN 0.073 nan 8.250 nan 0.000 0.509 87 A N 2.260 125.075 122.820 -0.008 0.000 2.603 87 A HA -0.066 4.261 4.320 0.012 0.000 0.235 87 A C 0.068 177.655 177.584 0.004 0.000 1.035 87 A CA 0.530 52.563 52.037 -0.007 0.000 0.755 87 A CB 0.111 19.099 19.000 -0.020 0.000 0.954 87 A HN 0.633 nan 8.150 nan 0.000 0.511 88 E N 0.656 120.863 120.200 0.011 0.000 2.390 88 E HA 0.540 4.897 4.350 0.012 0.000 0.249 88 E C 1.233 177.856 176.600 0.038 0.000 0.981 88 E CA -0.295 56.120 56.400 0.025 0.000 0.860 88 E CB 1.515 31.234 29.700 0.032 0.000 1.278 88 E HN 0.661 nan 8.360 nan 0.000 0.416 89 A N 0.142 122.993 122.820 0.052 0.000 1.897 89 A HA -0.142 4.185 4.320 0.012 0.000 0.215 89 A C 2.126 179.772 177.584 0.103 0.000 1.181 89 A CA 2.105 54.187 52.037 0.074 0.000 0.620 89 A CB -1.116 17.925 19.000 0.069 0.000 0.821 89 A HN 0.706 nan 8.150 nan 0.000 0.443 90 T N -1.475 113.139 114.554 0.100 0.000 2.897 90 T HA -0.172 4.185 4.350 0.012 0.000 0.271 90 T C 1.210 176.004 174.700 0.157 0.000 1.084 90 T CA 1.679 63.860 62.100 0.134 0.000 1.123 90 T CB -0.915 68.023 68.868 0.118 0.000 0.865 90 T HN 0.590 nan 8.240 nan 0.000 0.496 91 N N 1.041 119.777 118.700 0.060 0.000 2.575 91 N HA 0.033 4.780 4.740 0.012 0.000 0.192 91 N C -0.375 175.110 175.510 -0.042 0.000 1.200 91 N CA 0.190 53.185 53.050 -0.092 0.000 0.897 91 N CB -0.055 38.380 38.487 -0.086 0.000 0.990 91 N HN 0.359 nan 8.380 nan 0.000 0.449 92 T N 0.452 115.096 114.554 0.151 0.000 2.794 92 T HA 0.526 4.883 4.350 0.012 0.000 0.296 92 T C 0.730 175.528 174.700 0.163 0.000 0.949 92 T CA -0.160 62.036 62.100 0.161 0.000 1.101 92 T CB 1.411 70.410 68.868 0.218 0.000 0.905 92 T HN 0.389 nan 8.240 nan 0.000 0.516 93 G N 2.441 111.135 108.800 -0.177 0.000 2.455 93 G HA2 0.251 4.218 3.960 0.012 0.000 0.223 93 G HA3 0.251 4.218 3.960 0.012 0.000 0.223 93 G C -1.547 172.654 174.900 -1.164 0.000 1.226 93 G CA -0.894 43.759 45.100 -0.744 0.000 0.948 93 G HN 0.643 nan 8.290 nan 0.000 0.478 94 K N 0.265 120.204 120.400 -0.768 0.000 2.240 94 K HA 0.600 4.927 4.320 0.012 0.000 0.271 94 K C -1.467 174.952 176.600 -0.302 0.000 1.018 94 K CA -0.493 55.547 56.287 -0.411 0.000 0.874 94 K CB 0.738 33.121 32.500 -0.195 0.000 1.098 94 K HN 0.402 nan 8.250 nan 0.000 0.458 95 Y N 2.193 122.482 120.300 -0.019 0.000 2.417 95 Y HA 0.197 4.754 4.550 0.012 0.000 0.336 95 Y C -0.205 175.928 175.900 0.388 0.000 0.961 95 Y CA -0.536 57.650 58.100 0.142 0.000 1.215 95 Y CB 1.803 40.208 38.460 -0.092 0.000 1.120 95 Y HN 0.401 nan 8.280 nan 0.000 0.499 96 T N 2.745 117.545 114.554 0.410 0.000 2.772 96 T HA 0.185 4.542 4.350 0.012 0.000 0.288 96 T C -0.554 174.147 174.700 0.001 0.000 0.994 96 T CA -0.527 61.683 62.100 0.184 0.000 0.951 96 T CB 0.520 69.430 68.868 0.070 0.000 0.933 96 T HN 0.684 nan 8.240 nan 0.000 0.447 97 c N 4.793 123.162 118.600 -0.386 0.000 2.435 97 c HA 0.657 5.234 4.570 0.012 0.000 0.375 97 c C 0.334 174.243 174.090 -0.302 0.000 1.281 97 c CA -0.008 55.909 56.329 -0.686 0.000 1.963 97 c CB -1.178 40.763 42.510 -0.948 0.000 2.490 97 c HN 0.946 nan 8.230 nan 0.000 0.557 98 T N 5.739 120.105 114.554 -0.313 0.000 2.881 98 T HA 0.432 4.789 4.350 0.012 0.000 0.290 98 T C -0.544 173.979 174.700 -0.295 0.000 1.000 98 T CA -0.550 61.408 62.100 -0.236 0.000 0.978 98 T CB 1.428 70.188 68.868 -0.181 0.000 0.997 98 T HN 0.866 nan 8.240 nan 0.000 0.443 99 N N 0.583 119.192 118.700 -0.151 0.000 2.485 99 N HA 0.516 5.263 4.740 0.012 0.000 0.280 99 N C 1.208 176.683 175.510 -0.059 0.000 1.205 99 N CA -0.726 52.264 53.050 -0.101 0.000 0.959 99 N CB 0.392 38.875 38.487 -0.007 0.000 1.206 99 N HN 0.480 nan 8.380 nan 0.000 0.545 100 K N -0.722 119.670 120.400 -0.014 0.000 2.209 100 K HA -0.138 4.189 4.320 0.012 0.000 0.204 100 K C 1.304 177.937 176.600 0.054 0.000 1.048 100 K CA 1.714 58.009 56.287 0.013 0.000 0.940 100 K CB -1.455 31.071 32.500 0.043 0.000 0.729 100 K HN 0.775 nan 8.250 nan 0.000 0.451 101 H N -0.712 118.337 119.070 -0.035 0.000 2.572 101 H HA 0.305 4.868 4.556 0.012 0.000 0.278 101 H C 1.573 176.883 175.328 -0.029 0.000 1.050 101 H CA 0.628 56.661 56.048 -0.025 0.000 1.168 101 H CB -0.433 29.319 29.762 -0.016 0.000 1.316 101 H HN 0.645 nan 8.280 nan 0.000 0.610 102 G N -0.105 108.699 108.800 0.007 0.000 2.189 102 G HA2 -0.312 3.655 3.960 0.012 0.000 0.267 102 G HA3 -0.312 3.655 3.960 0.012 0.000 0.267 102 G C 0.194 175.091 174.900 -0.006 0.000 0.975 102 G CA 0.450 45.538 45.100 -0.020 0.000 0.644 102 G HN 0.358 nan 8.290 nan 0.000 0.537 103 L N 1.202 122.436 121.223 0.019 0.000 2.325 103 L HA 0.707 5.054 4.340 0.012 0.000 0.279 103 L C 0.836 177.695 176.870 -0.020 0.000 1.054 103 L CA 0.113 54.959 54.840 0.010 0.000 0.804 103 L CB 1.864 43.944 42.059 0.035 0.000 1.200 103 L HN 0.466 nan 8.230 nan 0.000 0.436 104 S N 1.354 117.040 115.700 -0.024 0.000 2.840 104 S HA 0.736 5.213 4.470 0.012 0.000 0.307 104 S C -1.124 173.458 174.600 -0.029 0.000 1.180 104 S CA -0.836 57.337 58.200 -0.045 0.000 0.846 104 S CB 2.308 65.473 63.200 -0.059 0.000 1.233 104 S HN 0.552 nan 8.310 nan 0.000 0.548 105 N N -0.685 117.991 118.700 -0.040 0.000 2.935 105 N HA 0.577 5.324 4.740 0.012 0.000 0.248 105 N C -1.795 173.723 175.510 0.014 0.000 1.276 105 N CA 0.138 53.183 53.050 -0.008 0.000 0.906 105 N CB 2.080 40.564 38.487 -0.006 0.000 1.564 105 N HN 1.093 nan 8.380 nan 0.000 0.500 106 S N 1.165 116.909 115.700 0.074 0.000 2.627 106 S HA 0.824 5.301 4.470 0.012 0.000 0.283 106 S C -1.051 173.659 174.600 0.183 0.000 1.127 106 S CA -0.743 57.548 58.200 0.152 0.000 0.863 106 S CB 1.518 64.795 63.200 0.127 0.000 1.121 106 S HN 0.604 nan 8.310 nan 0.000 0.479 107 I N 0.886 121.605 120.570 0.247 0.000 2.802 107 I HA 0.575 4.752 4.170 0.012 0.000 0.298 107 I C -2.168 174.067 176.117 0.197 0.000 1.176 107 I CA -1.001 60.416 61.300 0.195 0.000 1.025 107 I CB 2.061 40.158 38.000 0.162 0.000 1.243 107 I HN 0.906 nan 8.210 nan 0.000 0.424 108 Y N 6.086 126.393 120.300 0.011 0.000 2.330 108 Y HA 0.617 5.174 4.550 0.012 0.000 0.336 108 Y C -0.907 174.885 175.900 -0.181 0.000 1.036 108 Y CA -0.290 57.756 58.100 -0.090 0.000 1.125 108 Y CB 1.678 39.985 38.460 -0.255 0.000 1.194 108 Y HN 0.246 nan 8.280 nan 0.000 0.469 109 V N 7.332 127.121 119.914 -0.209 0.000 2.350 109 V HA 0.268 4.395 4.120 0.012 0.000 0.285 109 V C -0.963 175.093 176.094 -0.062 0.000 1.014 109 V CA -0.822 61.413 62.300 -0.108 0.000 0.831 109 V CB 0.460 32.184 31.823 -0.166 0.000 1.000 109 V HN 0.513 nan 8.190 nan 0.000 0.433 110 F N 3.850 123.918 119.950 0.197 0.000 2.411 110 F HA 0.429 4.963 4.527 0.011 0.000 0.355 110 F C 0.334 176.171 175.800 0.061 0.000 1.117 110 F CA -0.550 57.544 58.000 0.157 0.000 1.139 110 F CB 1.712 40.783 39.000 0.117 0.000 1.120 110 F HN 0.269 nan 8.300 nan 0.000 0.493 111 V N 6.864 126.921 119.914 0.238 0.000 2.259 111 V HA 0.363 4.490 4.120 0.012 0.000 0.267 111 V C 0.040 176.188 176.094 0.091 0.000 1.051 111 V CA -0.790 61.580 62.300 0.117 0.000 0.830 111 V CB -0.077 31.786 31.823 0.068 0.000 1.080 111 V HN 0.760 nan 8.190 nan 0.000 0.467 112 R N 3.216 123.753 120.500 0.062 0.000 2.449 112 R HA 0.349 4.696 4.340 0.012 0.000 0.296 112 R C -0.652 175.644 176.300 -0.007 0.000 1.047 112 R CA -0.013 56.091 56.100 0.006 0.000 1.018 112 R CB 0.651 30.931 30.300 -0.033 0.000 0.962 112 R HN 0.579 nan 8.270 nan 0.000 0.428 113 D N 4.402 124.790 120.400 -0.021 0.000 2.492 113 D HA 0.252 4.899 4.640 0.012 0.000 0.248 113 D C -1.628 174.645 176.300 -0.045 0.000 1.101 113 D CA -2.737 51.250 54.000 -0.022 0.000 0.840 113 D CB 1.983 42.779 40.800 -0.007 0.000 1.209 113 D HN 0.404 nan 8.370 nan 0.000 0.524 114 P HA -0.157 nan 4.420 nan 0.000 0.216 114 P C 0.943 178.214 177.300 -0.049 0.000 1.150 114 P CA 1.012 64.084 63.100 -0.048 0.000 0.843 114 P CB 0.354 32.034 31.700 -0.034 0.000 0.787 115 A N 1.066 123.866 122.820 -0.034 0.000 1.826 115 A HA -0.073 4.255 4.320 0.012 0.000 0.214 115 A C 1.372 178.937 177.584 -0.032 0.000 1.212 115 A CA 1.054 53.076 52.037 -0.025 0.000 0.605 115 A CB -0.771 18.224 19.000 -0.009 0.000 0.861 115 A HN 0.136 nan 8.150 nan 0.000 0.447 116 K N 0.493 120.878 120.400 -0.025 0.000 2.263 116 K HA 0.418 4.745 4.320 0.012 0.000 0.282 116 K C -0.827 175.717 176.600 -0.095 0.000 1.089 116 K CA -0.235 56.041 56.287 -0.018 0.000 0.907 116 K CB 0.978 33.495 32.500 0.027 0.000 1.148 116 K HN 0.199 nan 8.250 nan 0.000 0.470 117 L N 2.931 124.015 121.223 -0.232 0.000 2.640 117 L HA 0.276 4.623 4.340 0.012 0.000 0.230 117 L C -0.624 175.791 176.870 -0.758 0.000 1.123 117 L CA 0.283 54.807 54.840 -0.527 0.000 0.900 117 L CB 0.009 41.620 42.059 -0.748 0.000 1.146 117 L HN 0.431 nan 8.230 nan 0.000 0.484 118 F N 0.472 120.453 119.950 0.052 0.000 2.588 118 F HA 0.569 5.102 4.527 0.011 0.000 0.318 118 F C -0.727 175.131 175.800 0.096 0.000 1.155 118 F CA -1.570 56.480 58.000 0.084 0.000 0.967 118 F CB 1.490 40.528 39.000 0.063 0.000 1.236 118 F HN -0.318 nan 8.300 nan 0.000 0.455 119 L N 3.242 124.660 121.223 0.325 0.000 2.334 119 L HA 1.019 5.366 4.340 0.012 0.000 0.276 119 L C -0.355 176.672 176.870 0.263 0.000 1.014 119 L CA -1.401 53.586 54.840 0.245 0.000 0.815 119 L CB 1.170 43.345 42.059 0.193 0.000 1.268 119 L HN 0.414 nan 8.230 nan 0.000 0.428 120 V N -2.013 118.038 119.914 0.228 0.000 3.078 120 V HA 0.746 4.873 4.120 0.012 0.000 0.311 120 V C -1.499 174.712 176.094 0.194 0.000 1.138 120 V CA -0.452 62.004 62.300 0.260 0.000 1.007 120 V CB 2.245 34.269 31.823 0.336 0.000 1.045 120 V HN 0.829 nan 8.190 nan 0.000 0.432 121 D N 0.916 121.405 120.400 0.148 0.000 2.408 121 D HA 0.418 5.065 4.640 0.012 0.000 0.261 121 D C 1.027 177.317 176.300 -0.018 0.000 1.190 121 D CA -0.518 53.523 54.000 0.069 0.000 0.910 121 D CB 1.603 42.416 40.800 0.023 0.000 1.097 121 D HN 0.605 nan 8.370 nan 0.000 0.522 122 R N 0.714 121.297 120.500 0.139 0.000 2.170 122 R HA -0.093 4.254 4.340 0.012 0.000 0.242 122 R C 1.103 177.315 176.300 -0.147 0.000 1.145 122 R CA 0.581 56.779 56.100 0.164 0.000 0.984 122 R CB -0.111 30.368 30.300 0.298 0.000 0.869 122 R HN 0.165 nan 8.270 nan 0.000 0.455 123 S N 1.268 116.907 115.700 -0.103 0.000 2.560 123 S HA 0.076 4.553 4.470 0.012 0.000 0.323 123 S C -0.252 174.209 174.600 -0.231 0.000 1.191 123 S CA -0.140 57.982 58.200 -0.129 0.000 1.231 123 S CB -0.146 63.063 63.200 0.015 0.000 1.224 123 S HN 0.174 nan 8.310 nan 0.000 0.545 124 L N 6.466 127.445 121.223 -0.406 0.000 2.298 124 L HA 0.562 4.909 4.340 0.012 0.000 0.284 124 L C -1.666 174.935 176.870 -0.448 0.000 1.013 124 L CA -0.715 53.900 54.840 -0.376 0.000 0.824 124 L CB 0.930 42.740 42.059 -0.414 0.000 1.221 124 L HN 0.642 nan 8.230 nan 0.000 0.418 125 Y N 2.484 122.753 120.300 -0.052 0.000 2.433 125 Y HA 0.647 5.203 4.550 0.010 0.000 0.337 125 Y C 0.380 176.280 175.900 -0.000 0.000 1.026 125 Y CA -0.653 57.443 58.100 -0.007 0.000 1.037 125 Y CB 2.404 40.862 38.460 -0.004 0.000 1.245 125 Y HN 0.527 nan 8.280 nan 0.000 0.443 126 G N 1.644 110.559 108.800 0.193 0.000 2.569 126 G HA2 0.599 4.566 3.960 0.012 0.000 0.300 126 G HA3 0.599 4.566 3.960 0.012 0.000 0.300 126 G C -1.846 173.111 174.900 0.095 0.000 1.269 126 G CA -1.150 44.020 45.100 0.118 0.000 0.959 126 G HN 0.410 nan 8.290 nan 0.000 0.478 127 K N 0.671 121.100 120.400 0.048 0.000 2.307 127 K HA 0.354 4.681 4.320 0.012 0.000 0.263 127 K C 0.252 176.841 176.600 -0.018 0.000 0.973 127 K CA -0.613 55.678 56.287 0.007 0.000 0.846 127 K CB 1.347 33.843 32.500 -0.005 0.000 1.100 127 K HN 0.541 nan 8.250 nan 0.000 0.438 128 E N 3.334 123.496 120.200 -0.064 0.000 2.829 128 E HA -0.207 4.150 4.350 0.012 0.000 0.264 128 E C -0.605 175.949 176.600 -0.077 0.000 0.922 128 E CA 1.193 57.526 56.400 -0.111 0.000 0.960 128 E CB 0.181 29.761 29.700 -0.200 0.000 0.918 128 E HN 0.804 nan 8.360 nan 0.000 0.497 129 D N 1.467 121.827 120.400 -0.067 0.000 2.911 129 D HA -0.187 4.460 4.640 0.012 0.000 0.199 129 D C -0.896 175.399 176.300 -0.009 0.000 1.041 129 D CA 1.450 55.428 54.000 -0.037 0.000 1.013 129 D CB -1.296 39.483 40.800 -0.035 0.000 1.093 129 D HN 0.528 nan 8.370 nan 0.000 0.431 130 N N 0.242 118.942 118.700 -0.000 0.000 2.457 130 N HA 0.407 5.154 4.740 0.012 0.000 0.290 130 N C -0.433 175.094 175.510 0.029 0.000 1.232 130 N CA -0.673 52.385 53.050 0.013 0.000 0.852 130 N CB 1.205 39.699 38.487 0.012 0.000 1.313 130 N HN -0.183 nan 8.380 nan 0.000 0.522 131 D N -0.239 120.180 120.400 0.031 0.000 2.414 131 D HA 0.385 5.032 4.640 0.012 0.000 0.251 131 D C -0.338 175.988 176.300 0.043 0.000 1.252 131 D CA 0.519 54.544 54.000 0.042 0.000 0.999 131 D CB 0.688 41.508 40.800 0.035 0.000 1.093 131 D HN 0.287 nan 8.370 nan 0.000 0.515 132 T N 0.203 114.783 114.554 0.044 0.000 2.923 132 T HA 0.438 4.795 4.350 0.012 0.000 0.311 132 T C -1.216 173.495 174.700 0.017 0.000 1.183 132 T CA -0.611 61.509 62.100 0.033 0.000 1.020 132 T CB 1.501 70.394 68.868 0.042 0.000 1.165 132 T HN 0.202 nan 8.240 nan 0.000 0.482 133 L N 3.540 124.763 121.223 -0.001 0.000 2.325 133 L HA 0.743 5.090 4.340 0.012 0.000 0.281 133 L C -0.853 175.983 176.870 -0.057 0.000 1.004 133 L CA -0.494 54.341 54.840 -0.009 0.000 0.823 133 L CB 1.118 43.182 42.059 0.008 0.000 1.236 133 L HN 0.463 nan 8.230 nan 0.000 0.415 134 V N 4.932 124.804 119.914 -0.070 0.000 2.555 134 V HA 0.339 4.466 4.120 0.012 0.000 0.286 134 V C 0.618 176.659 176.094 -0.088 0.000 1.044 134 V CA -0.437 61.770 62.300 -0.155 0.000 1.026 134 V CB 0.816 32.575 31.823 -0.107 0.000 0.981 134 V HN 0.661 nan 8.190 nan 0.000 0.480 135 R N 3.301 123.703 120.500 -0.163 0.000 2.870 135 R HA 0.360 4.707 4.340 0.012 0.000 0.254 135 R C -0.211 176.174 176.300 0.142 0.000 1.392 135 R CA -0.104 55.989 56.100 -0.011 0.000 1.322 135 R CB 0.026 30.303 30.300 -0.039 0.000 1.205 135 R HN 0.947 nan 8.270 nan 0.000 0.597 136 c N 0.497 119.228 118.600 0.218 0.000 3.401 136 c HA 0.478 5.055 4.570 0.012 0.000 0.204 136 c C -2.586 171.757 174.090 0.422 0.000 1.522 136 c CA -2.992 53.516 56.329 0.299 0.000 1.409 136 c CB -0.173 42.411 42.510 0.124 0.000 1.967 136 c HN 0.362 nan 8.230 nan 0.000 0.496 137 P HA 0.370 nan 4.420 nan 0.000 0.271 137 P C -0.363 177.192 177.300 0.424 0.000 1.218 137 P CA 0.229 63.563 63.100 0.389 0.000 0.780 137 P CB 0.562 32.455 31.700 0.321 0.000 0.901 138 L N 0.213 121.626 121.223 0.316 0.000 2.344 138 L HA 0.620 4.967 4.340 0.012 0.000 0.272 138 L C 1.193 178.162 176.870 0.166 0.000 1.035 138 L CA -0.125 54.787 54.840 0.121 0.000 0.807 138 L CB -0.431 41.537 42.059 -0.152 0.000 1.237 138 L HN 0.374 nan 8.230 nan 0.000 0.442 139 T N -4.122 110.466 114.554 0.057 0.000 3.086 139 T HA 0.205 4.562 4.350 0.012 0.000 0.250 139 T C 0.104 174.813 174.700 0.015 0.000 1.074 139 T CA 0.189 62.398 62.100 0.181 0.000 0.988 139 T CB -0.456 68.473 68.868 0.102 0.000 0.988 139 T HN 0.637 nan 8.240 nan 0.000 0.530 140 D N 1.528 121.771 120.400 -0.262 0.000 2.479 140 D HA 0.292 4.939 4.640 0.012 0.000 0.246 140 D C -2.299 173.652 176.300 -0.582 0.000 1.336 140 D CA -2.051 51.707 54.000 -0.402 0.000 0.967 140 D CB 2.400 43.044 40.800 -0.259 0.000 1.275 140 D HN -0.077 nan 8.370 nan 0.000 0.577 141 P HA 0.097 nan 4.420 nan 0.000 0.249 141 P C 0.272 177.339 177.300 -0.388 0.000 1.229 141 P CA 0.275 62.946 63.100 -0.715 0.000 0.788 141 P CB 0.114 31.230 31.700 -0.974 0.000 1.072 142 E N 0.796 120.813 120.200 -0.305 0.000 2.110 142 E HA 0.429 4.786 4.350 0.012 0.000 0.300 142 E C -0.284 176.218 176.600 -0.163 0.000 1.278 142 E CA -0.234 56.055 56.400 -0.186 0.000 1.365 142 E CB -0.585 29.031 29.700 -0.141 0.000 1.283 142 E HN 0.042 nan 8.360 nan 0.000 0.490 143 V N 0.049 119.863 119.914 -0.166 0.000 3.078 143 V HA 0.495 4.622 4.120 0.012 0.000 0.311 143 V C 1.371 177.419 176.094 -0.077 0.000 1.138 143 V CA 0.064 62.290 62.300 -0.123 0.000 1.007 143 V CB 2.156 33.886 31.823 -0.154 0.000 1.045 143 V HN 0.578 nan 8.190 nan 0.000 0.432 144 T N 0.888 115.424 114.554 -0.030 0.000 2.983 144 T HA 0.132 4.489 4.350 0.012 0.000 0.250 144 T C 0.558 175.281 174.700 0.039 0.000 1.037 144 T CA 0.869 62.968 62.100 -0.001 0.000 1.142 144 T CB -0.222 68.647 68.868 0.002 0.000 0.876 144 T HN 0.604 nan 8.240 nan 0.000 0.455 145 N N 0.363 119.106 118.700 0.072 0.000 2.491 145 N HA 0.225 4.972 4.740 0.012 0.000 0.274 145 N C -1.942 173.699 175.510 0.219 0.000 1.023 145 N CA -0.522 52.601 53.050 0.122 0.000 0.902 145 N CB 1.092 39.638 38.487 0.098 0.000 1.267 145 N HN 0.388 nan 8.380 nan 0.000 0.503 146 Y N 3.068 123.410 120.300 0.070 0.000 2.535 146 Y HA 0.221 4.778 4.550 0.011 0.000 0.349 146 Y C -0.157 175.832 175.900 0.148 0.000 0.992 146 Y CA -0.154 58.004 58.100 0.098 0.000 1.248 146 Y CB 0.678 39.190 38.460 0.087 0.000 1.124 146 Y HN 0.368 nan 8.280 nan 0.000 0.520 147 S N 5.053 120.829 115.700 0.128 0.000 2.704 147 S HA 0.603 5.080 4.470 0.012 0.000 0.296 147 S C -1.488 173.011 174.600 -0.168 0.000 1.138 147 S CA -0.778 57.487 58.200 0.109 0.000 0.875 147 S CB 1.292 64.579 63.200 0.144 0.000 1.151 147 S HN 0.658 nan 8.310 nan 0.000 0.500 148 L N 1.761 122.653 121.223 -0.552 0.000 2.325 148 L HA 0.795 5.142 4.340 0.012 0.000 0.278 148 L C 0.289 176.874 176.870 -0.475 0.000 1.023 148 L CA -0.277 54.163 54.840 -0.665 0.000 0.811 148 L CB 1.322 42.678 42.059 -1.173 0.000 1.249 148 L HN 0.913 nan 8.230 nan 0.000 0.431 149 K N 2.008 122.244 120.400 -0.274 0.000 2.137 149 K HA 0.796 5.123 4.320 0.012 0.000 0.251 149 K C 0.227 176.740 176.600 -0.145 0.000 1.048 149 K CA -0.064 56.114 56.287 -0.181 0.000 0.873 149 K CB -0.055 32.392 32.500 -0.088 0.000 1.442 149 K HN 0.714 nan 8.250 nan 0.000 0.467 150 G N -1.092 107.650 108.800 -0.098 0.000 2.443 150 G HA2 0.246 4.213 3.960 0.012 0.000 0.286 150 G HA3 0.246 4.213 3.960 0.012 0.000 0.286 150 G C 1.196 176.005 174.900 -0.152 0.000 1.393 150 G CA 0.968 46.007 45.100 -0.102 0.000 1.080 150 G HN 1.582 nan 8.290 nan 0.000 0.566 151 c N -4.385 114.113 118.600 -0.169 0.000 2.794 151 c HA 0.620 5.197 4.570 0.012 0.000 0.443 151 c C 1.831 175.785 174.090 -0.227 0.000 1.484 151 c CA 1.823 57.956 56.329 -0.326 0.000 2.501 151 c CB -0.431 41.920 42.510 -0.264 0.000 2.715 151 c HN 1.032 nan 8.230 nan 0.000 0.570 152 Q N -0.593 119.146 119.800 -0.102 0.000 2.038 152 Q HA 0.562 4.909 4.340 0.012 0.000 0.240 152 Q C 0.790 176.777 176.000 -0.022 0.000 0.831 152 Q CA 1.221 56.998 55.803 -0.043 0.000 1.068 152 Q CB 0.022 28.728 28.738 -0.053 0.000 1.241 152 Q HN 1.922 nan 8.270 nan 0.000 0.435 153 G N -0.780 108.009 108.800 -0.019 0.000 2.650 153 G HA2 0.357 4.324 3.960 0.012 0.000 0.193 153 G HA3 0.357 4.324 3.960 0.012 0.000 0.193 153 G C 0.948 175.834 174.900 -0.024 0.000 2.403 153 G CA 0.405 45.497 45.100 -0.014 0.000 1.493 153 G HN 1.457 nan 8.290 nan 0.000 0.459 154 K N 3.143 123.522 120.400 -0.034 0.000 2.494 154 K HA 0.547 4.874 4.320 0.012 0.000 0.273 154 K C -0.803 175.767 176.600 -0.050 0.000 0.970 154 K CA 0.439 56.704 56.287 -0.038 0.000 0.963 154 K CB -0.834 31.643 32.500 -0.039 0.000 0.913 154 K HN 0.605 nan 8.250 nan 0.000 0.502 155 P HA 0.624 nan 4.420 nan 0.000 0.345 155 P C -0.004 177.251 177.300 -0.076 0.000 1.344 155 P CA 0.076 63.141 63.100 -0.057 0.000 0.803 155 P CB -0.023 31.654 31.700 -0.038 0.000 1.876 156 L N -1.228 119.948 121.223 -0.078 0.000 2.304 156 L HA 0.777 5.124 4.340 0.012 0.000 0.268 156 L C -1.849 174.982 176.870 -0.065 0.000 1.010 156 L CA -1.783 52.996 54.840 -0.101 0.000 0.813 156 L CB -0.732 41.244 42.059 -0.138 0.000 1.315 156 L HN 0.411 nan 8.230 nan 0.000 0.445 157 P HA 0.593 nan 4.420 nan 0.000 0.279 157 P C -0.285 177.011 177.300 -0.006 0.000 1.252 157 P CA 0.136 63.222 63.100 -0.023 0.000 0.811 157 P CB 0.874 32.566 31.700 -0.012 0.000 1.035 158 K N -0.413 120.006 120.400 0.032 0.000 2.525 158 K HA 0.427 4.754 4.320 0.012 0.000 0.262 158 K C 1.256 177.898 176.600 0.071 0.000 1.049 158 K CA 0.898 57.213 56.287 0.046 0.000 0.961 158 K CB -1.649 30.877 32.500 0.042 0.000 1.258 158 K HN 0.798 nan 8.250 nan 0.000 0.501 159 D N -2.066 118.376 120.400 0.071 0.000 2.853 159 D HA -0.161 4.486 4.640 0.012 0.000 0.198 159 D C 0.491 176.859 176.300 0.114 0.000 1.076 159 D CA 1.660 55.712 54.000 0.086 0.000 1.019 159 D CB -1.892 38.966 40.800 0.097 0.000 1.115 159 D HN 1.247 nan 8.370 nan 0.000 0.409 160 L N 0.486 121.773 121.223 0.106 0.000 2.360 160 L HA 0.639 4.986 4.340 0.012 0.000 0.276 160 L C 0.836 177.796 176.870 0.151 0.000 1.121 160 L CA 0.342 55.238 54.840 0.093 0.000 0.845 160 L CB 0.451 42.459 42.059 -0.085 0.000 1.143 160 L HN 0.854 nan 8.230 nan 0.000 0.452 161 R N 4.333 124.914 120.500 0.135 0.000 2.758 161 R HA 0.858 5.205 4.340 0.012 0.000 0.265 161 R C -1.207 175.208 176.300 0.191 0.000 1.016 161 R CA 0.124 56.257 56.100 0.054 0.000 1.040 161 R CB 1.093 31.376 30.300 -0.028 0.000 1.152 161 R HN 0.833 nan 8.270 nan 0.000 0.503 162 F N -2.905 117.022 119.950 -0.039 0.000 2.670 162 F HA 0.640 5.174 4.527 0.012 0.000 0.332 162 F C -0.466 175.304 175.800 -0.050 0.000 1.179 162 F CA -1.640 56.328 58.000 -0.055 0.000 1.076 162 F CB 0.642 39.591 39.000 -0.085 0.000 1.322 162 F HN 0.683 nan 8.300 nan 0.000 0.515 163 I N 2.892 123.451 120.570 -0.018 0.000 2.442 163 I HA 0.731 4.908 4.170 0.012 0.000 0.279 163 I C -2.501 173.629 176.117 0.022 0.000 1.081 163 I CA -2.432 58.840 61.300 -0.046 0.000 1.197 163 I CB 0.160 38.136 38.000 -0.039 0.000 1.394 163 I HN 0.480 nan 8.210 nan 0.000 0.488 164 P HA 0.476 nan 4.420 nan 0.000 0.274 164 P C -1.097 176.281 177.300 0.131 0.000 1.231 164 P CA 0.103 63.162 63.100 -0.067 0.000 0.790 164 P CB 1.657 33.115 31.700 -0.403 0.000 0.951 165 D N 1.704 122.269 120.400 0.275 0.000 2.890 165 D HA 0.251 4.898 4.640 0.012 0.000 0.233 165 D C -2.246 174.373 176.300 0.531 0.000 1.306 165 D CA -2.189 52.025 54.000 0.358 0.000 0.929 165 D CB 1.852 42.760 40.800 0.180 0.000 1.512 165 D HN -0.067 nan 8.370 nan 0.000 0.568 166 P HA -0.052 nan 4.420 nan 0.000 0.218 166 P C 0.896 178.298 177.300 0.170 0.000 1.149 166 P CA 1.175 64.303 63.100 0.047 0.000 0.817 166 P CB 0.506 32.114 31.700 -0.154 0.000 0.785 167 K N -1.009 119.438 120.400 0.079 0.000 2.116 167 K HA 0.053 4.380 4.320 0.012 0.000 0.203 167 K C 1.973 178.664 176.600 0.153 0.000 1.052 167 K CA 1.337 57.608 56.287 -0.028 0.000 0.952 167 K CB -0.301 32.072 32.500 -0.211 0.000 0.729 167 K HN 0.057 nan 8.250 nan 0.000 0.446 168 A N 0.529 123.444 122.820 0.159 0.000 1.982 168 A HA 0.457 4.785 4.320 0.012 0.000 0.217 168 A C 1.136 178.831 177.584 0.185 0.000 1.457 168 A CA 1.209 53.335 52.037 0.150 0.000 0.654 168 A CB -0.103 18.962 19.000 0.110 0.000 1.150 168 A HN 0.379 nan 8.150 nan 0.000 0.509 169 G N -1.650 107.277 108.800 0.211 0.000 2.566 169 G HA2 0.405 4.372 3.960 0.012 0.000 0.138 169 G HA3 0.405 4.372 3.960 0.012 0.000 0.138 169 G C -1.865 173.102 174.900 0.112 0.000 1.133 169 G CA -0.109 45.122 45.100 0.219 0.000 1.037 169 G HN 0.394 nan 8.290 nan 0.000 0.491 170 I N 1.422 121.998 120.570 0.010 0.000 2.418 170 I HA 0.553 4.730 4.170 0.012 0.000 0.287 170 I C 0.073 176.189 176.117 -0.002 0.000 1.008 170 I CA -0.458 60.805 61.300 -0.061 0.000 1.104 170 I CB 1.911 39.818 38.000 -0.156 0.000 1.264 170 I HN 0.301 nan 8.210 nan 0.000 0.438 171 M N 6.729 126.348 119.600 0.031 0.000 2.069 171 M HA 0.440 4.927 4.480 0.012 0.000 0.349 171 M C -0.320 176.023 176.300 0.073 0.000 1.194 171 M CA -0.412 54.913 55.300 0.041 0.000 1.081 171 M CB 0.644 33.268 32.600 0.040 0.000 1.500 171 M HN 0.413 nan 8.290 nan 0.000 0.438 172 I N 3.274 123.882 120.570 0.063 0.000 2.618 172 I HA 0.066 4.243 4.170 0.012 0.000 0.284 172 I C 0.949 177.122 176.117 0.094 0.000 1.146 172 I CA 0.043 61.396 61.300 0.088 0.000 1.425 172 I CB 0.195 38.222 38.000 0.044 0.000 1.383 172 I HN 0.604 nan 8.210 nan 0.000 0.562 173 K N 3.951 124.415 120.400 0.106 0.000 2.213 173 K HA 0.422 4.749 4.320 0.012 0.000 0.270 173 K C 0.489 177.154 176.600 0.109 0.000 1.002 173 K CA -0.315 56.021 56.287 0.082 0.000 0.868 173 K CB 1.363 33.889 32.500 0.044 0.000 1.093 173 K HN 0.686 nan 8.250 nan 0.000 0.454 174 S N 0.980 116.730 115.700 0.083 0.000 3.697 174 S HA -0.137 4.340 4.470 0.012 0.000 0.388 174 S C 0.256 174.912 174.600 0.094 0.000 0.941 174 S CA 0.363 58.604 58.200 0.068 0.000 1.247 174 S CB -1.983 61.246 63.200 0.049 0.000 0.904 174 S HN 1.900 nan 8.310 nan 0.000 0.518 175 V N 1.452 121.439 119.914 0.121 0.000 2.975 175 V HA 0.250 4.377 4.120 0.012 0.000 0.300 175 V C 0.491 176.487 176.094 -0.164 0.000 1.186 175 V CA 0.934 63.322 62.300 0.147 0.000 1.311 175 V CB 0.822 32.730 31.823 0.143 0.000 0.917 175 V HN 0.652 nan 8.190 nan 0.000 0.512 176 K N 3.942 123.922 120.400 -0.700 0.000 2.259 176 K HA 0.473 4.800 4.320 0.012 0.000 0.249 176 K C 0.802 177.019 176.600 -0.638 0.000 0.942 176 K CA -0.427 55.401 56.287 -0.766 0.000 0.816 176 K CB 1.395 33.273 32.500 -1.037 0.000 1.155 176 K HN 0.598 nan 8.250 nan 0.000 0.428 177 R N 1.647 121.876 120.500 -0.450 0.000 2.117 177 R HA -0.201 4.146 4.340 0.012 0.000 0.243 177 R C 1.422 177.586 176.300 -0.226 0.000 1.143 177 R CA 2.057 57.898 56.100 -0.433 0.000 0.968 177 R CB -0.293 29.623 30.300 -0.640 0.000 0.863 177 R HN 0.758 nan 8.270 nan 0.000 0.444 178 A N 0.132 122.791 122.820 -0.269 0.000 2.042 178 A HA -0.207 4.120 4.320 0.012 0.000 0.222 178 A C 1.590 179.254 177.584 0.133 0.000 1.167 178 A CA 1.400 53.392 52.037 -0.075 0.000 0.649 178 A CB -0.861 18.082 19.000 -0.095 0.000 0.809 178 A HN 0.634 nan 8.150 nan 0.000 0.457 179 Y N -1.648 118.696 120.300 0.073 0.000 2.578 179 Y HA 0.029 4.586 4.550 0.011 0.000 0.297 179 Y C 1.227 177.199 175.900 0.121 0.000 1.176 179 Y CA -0.464 57.679 58.100 0.071 0.000 1.315 179 Y CB -0.410 38.075 38.460 0.041 0.000 1.031 179 Y HN 0.441 nan 8.280 nan 0.000 0.524 180 H N 1.579 120.773 119.070 0.207 0.000 2.929 180 H HA 0.019 4.582 4.556 0.011 0.000 0.358 180 H C 0.809 176.201 175.328 0.107 0.000 1.111 180 H CA 0.062 56.222 56.048 0.187 0.000 1.409 180 H CB 0.400 30.340 29.762 0.296 0.000 1.373 180 H HN 0.208 nan 8.280 nan 0.000 0.610 181 R N 0.022 120.136 120.500 -0.643 0.000 3.826 181 R HA -0.237 4.110 4.340 0.012 0.000 0.295 181 R C -0.245 175.955 176.300 -0.167 0.000 1.200 181 R CA 0.579 56.422 56.100 -0.428 0.000 0.818 181 R CB -1.727 28.351 30.300 -0.370 0.000 1.216 181 R HN 0.333 nan 8.270 nan 0.000 0.513 182 L N -0.034 121.136 121.223 -0.088 0.000 2.452 182 L HA 0.286 4.633 4.340 0.012 0.000 0.267 182 L C 0.272 177.089 176.870 -0.089 0.000 1.188 182 L CA -0.076 54.732 54.840 -0.054 0.000 0.821 182 L CB 1.236 43.291 42.059 -0.007 0.000 1.102 182 L HN 0.273 nan 8.230 nan 0.000 0.470 183 c N 6.611 125.149 118.600 -0.105 0.000 2.561 183 c HA 0.881 5.458 4.570 0.012 0.000 0.319 183 c C -0.626 173.353 174.090 -0.186 0.000 1.198 183 c CA -0.732 55.516 56.329 -0.136 0.000 1.665 183 c CB 0.248 42.667 42.510 -0.150 0.000 2.258 183 c HN 1.049 nan 8.230 nan 0.000 0.493 184 L N 2.880 123.968 121.223 -0.225 0.000 2.720 184 L HA 0.720 5.067 4.340 0.012 0.000 0.261 184 L C -1.617 175.062 176.870 -0.318 0.000 1.046 184 L CA -0.650 54.037 54.840 -0.256 0.000 0.886 184 L CB 1.798 43.766 42.059 -0.152 0.000 1.493 184 L HN 0.648 nan 8.230 nan 0.000 0.407 185 H N -0.500 118.492 119.070 -0.131 0.000 2.797 185 H HA 0.421 4.983 4.556 0.011 0.000 0.372 185 H C -1.048 174.164 175.328 -0.195 0.000 1.168 185 H CA -0.836 55.095 56.048 -0.195 0.000 1.163 185 H CB 2.452 32.102 29.762 -0.187 0.000 1.778 185 H HN 0.847 nan 8.280 nan 0.000 0.551 186 c N 2.120 120.644 118.600 -0.128 0.000 2.482 186 c HA 0.628 5.205 4.570 0.012 0.000 0.378 186 c C 0.832 174.885 174.090 -0.061 0.000 1.284 186 c CA -0.077 56.141 56.329 -0.185 0.000 1.826 186 c CB -1.770 40.470 42.510 -0.451 0.000 2.473 186 c HN 0.835 nan 8.230 nan 0.000 0.562 187 S N 3.349 119.046 115.700 -0.005 0.000 2.509 187 S HA 0.899 5.376 4.470 0.012 0.000 0.297 187 S C -0.453 174.293 174.600 0.244 0.000 1.118 187 S CA 0.100 58.348 58.200 0.081 0.000 1.074 187 S CB 0.930 64.122 63.200 -0.013 0.000 1.038 187 S HN 1.983 nan 8.310 nan 0.000 0.498 188 V N 1.133 121.195 119.914 0.247 0.000 3.174 188 V HA 0.603 4.730 4.120 0.012 0.000 0.280 188 V C -1.518 174.654 176.094 0.131 0.000 1.554 188 V CA -1.094 61.360 62.300 0.256 0.000 1.016 188 V CB 1.385 33.408 31.823 0.334 0.000 1.197 188 V HN 0.702 nan 8.190 nan 0.000 0.453 195 V N 0.994 120.952 119.914 0.074 0.000 2.617 195 V HA 0.311 4.438 4.120 0.012 0.000 0.304 195 V C -0.187 175.992 176.094 0.143 0.000 1.040 195 V CA -0.133 62.243 62.300 0.126 0.000 1.149 195 V CB -0.343 31.639 31.823 0.265 0.000 0.914 195 V HN 0.671 nan 8.190 nan 0.000 0.487 196 L N 5.643 126.938 121.223 0.119 0.000 2.278 196 L HA 0.399 4.746 4.340 0.012 0.000 0.287 196 L C 0.705 177.626 176.870 0.083 0.000 1.072 196 L CA 0.486 55.338 54.840 0.020 0.000 0.819 196 L CB 0.672 42.719 42.059 -0.019 0.000 1.176 196 L HN 1.024 nan 8.230 nan 0.000 0.435 197 S N 2.816 118.374 115.700 -0.237 0.000 2.647 197 S HA 0.531 5.008 4.470 0.012 0.000 0.284 197 S C -0.119 174.194 174.600 -0.480 0.000 1.134 197 S CA -0.737 57.179 58.200 -0.475 0.000 1.027 197 S CB 1.460 64.206 63.200 -0.758 0.000 1.180 197 S HN 0.530 nan 8.310 nan 0.000 0.521 198 E N 0.239 120.116 120.200 -0.537 0.000 2.281 198 E HA 0.407 4.764 4.350 0.012 0.000 0.257 198 E C -0.917 175.402 176.600 -0.468 0.000 0.971 198 E CA -0.712 55.436 56.400 -0.420 0.000 0.839 198 E CB 0.919 30.436 29.700 -0.306 0.000 1.238 198 E HN 0.338 nan 8.360 nan 0.000 0.412 199 K N 1.417 121.677 120.400 -0.234 0.000 2.312 199 K HA 0.257 4.584 4.320 0.012 0.000 0.287 199 K C -1.297 175.233 176.600 -0.116 0.000 1.062 199 K CA 0.055 56.283 56.287 -0.099 0.000 0.934 199 K CB 0.261 32.756 32.500 -0.008 0.000 1.027 199 K HN 0.345 nan 8.250 nan 0.000 0.478 200 F N 5.613 125.527 119.950 -0.060 0.000 2.495 200 F HA 0.378 4.911 4.527 0.010 0.000 0.327 200 F C 0.251 175.965 175.800 -0.142 0.000 1.103 200 F CA -1.495 56.444 58.000 -0.102 0.000 0.949 200 F CB 1.523 40.460 39.000 -0.106 0.000 1.142 200 F HN 0.292 nan 8.300 nan 0.000 0.457 201 I N 3.691 124.290 120.570 0.049 0.000 2.405 201 I HA 0.326 4.503 4.170 0.012 0.000 0.280 201 I C -0.682 175.343 176.117 -0.153 0.000 1.027 201 I CA -0.660 60.596 61.300 -0.074 0.000 1.161 201 I CB 0.851 38.793 38.000 -0.096 0.000 1.300 201 I HN 0.607 nan 8.210 nan 0.000 0.463 202 L N 6.444 127.590 121.223 -0.129 0.000 2.525 202 L HA 0.171 4.518 4.340 0.012 0.000 0.278 202 L C -0.090 176.704 176.870 -0.126 0.000 1.218 202 L CA 0.475 55.243 54.840 -0.120 0.000 0.878 202 L CB 0.336 42.373 42.059 -0.036 0.000 1.127 202 L HN 0.575 nan 8.230 nan 0.000 0.492 203 K N 5.213 125.583 120.400 -0.050 0.000 2.545 203 K HA 0.369 4.696 4.320 0.012 0.000 0.252 203 K C -1.222 175.610 176.600 0.387 0.000 0.948 203 K CA -0.582 55.817 56.287 0.187 0.000 0.827 203 K CB 2.057 34.635 32.500 0.129 0.000 1.128 203 K HN 0.285 nan 8.250 nan 0.000 0.429 204 V N 3.904 124.164 119.914 0.577 0.000 2.383 204 V HA 0.346 4.473 4.120 0.012 0.000 0.275 204 V C 0.260 176.479 176.094 0.210 0.000 1.036 204 V CA -0.853 61.635 62.300 0.312 0.000 0.889 204 V CB 0.913 32.893 31.823 0.261 0.000 0.985 204 V HN 0.533 nan 8.190 nan 0.000 0.459 205 R N 6.434 127.008 120.500 0.124 0.000 2.404 205 R HA 0.483 4.830 4.340 0.012 0.000 0.291 205 R C -2.481 173.803 176.300 -0.026 0.000 1.025 205 R CA -1.504 54.628 56.100 0.053 0.000 0.991 205 R CB 0.909 31.202 30.300 -0.012 0.000 1.053 205 R HN 0.476 nan 8.270 nan 0.000 0.479 206 P HA 0.251 nan 4.420 nan 0.000 0.282 206 P C -1.299 175.795 177.300 -0.343 0.000 1.259 206 P CA -0.632 62.302 63.100 -0.277 0.000 0.826 206 P CB 1.505 33.019 31.700 -0.311 0.000 1.064 207 A N 2.167 124.803 122.820 -0.307 0.000 2.301 207 A HA 0.540 4.867 4.320 0.012 0.000 0.312 207 A C -0.433 176.995 177.584 -0.261 0.000 1.182 207 A CA -0.556 51.339 52.037 -0.237 0.000 0.826 207 A CB -0.342 18.593 19.000 -0.109 0.000 1.134 207 A HN 0.355 nan 8.150 nan 0.000 0.501 208 F N 1.650 121.588 119.950 -0.020 0.000 2.533 208 F HA 0.188 4.722 4.527 0.012 0.000 0.378 208 F C 1.345 177.057 175.800 -0.147 0.000 1.070 208 F CA 0.663 58.632 58.000 -0.053 0.000 1.172 208 F CB 0.714 39.749 39.000 0.059 0.000 1.085 208 F HN 0.567 nan 8.300 nan 0.000 0.552 209 K N 2.739 122.969 120.400 -0.283 0.000 2.564 209 K HA 0.631 4.958 4.320 0.012 0.000 0.205 209 K C -0.479 175.239 176.600 -1.470 0.000 1.053 209 K CA -0.164 55.719 56.287 -0.673 0.000 1.072 209 K CB 0.716 33.049 32.500 -0.277 0.000 0.822 209 K HN 0.571 nan 8.250 nan 0.000 0.497 210 A N 0.310 122.174 122.820 -1.594 0.000 2.573 210 A HA 0.232 4.559 4.320 0.012 0.000 0.299 210 A C -0.706 176.675 177.584 -0.339 0.000 1.060 210 A CA -0.640 50.790 52.037 -1.012 0.000 0.736 210 A CB 1.053 19.816 19.000 -0.394 0.000 1.280 210 A HN -0.031 nan 8.150 nan 0.000 0.401 211 V N 2.451 122.416 119.914 0.084 0.000 3.209 211 V HA 0.217 4.344 4.120 0.012 0.000 0.305 211 V C -1.943 174.154 176.094 0.004 0.000 1.127 211 V CA -0.409 61.976 62.300 0.141 0.000 1.235 211 V CB 0.767 32.676 31.823 0.144 0.000 0.987 211 V HN 0.810 nan 8.190 nan 0.000 0.499 212 P HA 0.167 nan 4.420 nan 0.000 0.271 212 P C -1.115 176.171 177.300 -0.024 0.000 1.218 212 P CA -0.075 63.001 63.100 -0.039 0.000 0.780 212 P CB 0.513 32.158 31.700 -0.092 0.000 0.901 213 V N 4.305 124.219 119.914 -0.001 0.000 2.353 213 V HA 0.186 4.313 4.120 0.012 0.000 0.264 213 V C 0.325 176.411 176.094 -0.013 0.000 1.049 213 V CA -0.194 62.105 62.300 -0.002 0.000 0.896 213 V CB 1.103 32.934 31.823 0.012 0.000 1.025 213 V HN 0.293 nan 8.190 nan 0.000 0.475 214 V N 5.923 125.819 119.914 -0.029 0.000 2.581 214 V HA 0.889 5.016 4.120 0.012 0.000 0.303 214 V C 0.061 176.138 176.094 -0.028 0.000 1.041 214 V CA 0.114 62.386 62.300 -0.047 0.000 0.907 214 V CB 2.419 34.188 31.823 -0.089 0.000 0.994 214 V HN 1.002 nan 8.190 nan 0.000 0.442 215 S N 4.974 120.657 115.700 -0.028 0.000 2.627 215 S HA 0.850 5.327 4.470 0.012 0.000 0.283 215 S C -1.200 173.410 174.600 0.017 0.000 1.127 215 S CA -0.703 57.497 58.200 0.001 0.000 0.863 215 S CB 1.879 65.083 63.200 0.006 0.000 1.121 215 S HN 0.735 nan 8.310 nan 0.000 0.479 216 V N 1.633 121.588 119.914 0.067 0.000 2.960 216 V HA 0.537 4.664 4.120 0.012 0.000 0.315 216 V C 1.403 177.572 176.094 0.126 0.000 1.087 216 V CA 0.061 62.448 62.300 0.145 0.000 0.982 216 V CB 2.319 34.274 31.823 0.220 0.000 1.039 216 V HN 1.227 nan 8.190 nan 0.000 0.437 217 S N 2.045 117.841 115.700 0.160 0.000 2.395 217 S HA 0.128 4.605 4.470 0.012 0.000 0.225 217 S C 0.572 175.223 174.600 0.085 0.000 1.027 217 S CA 0.578 58.844 58.200 0.110 0.000 0.965 217 S CB 0.054 63.328 63.200 0.124 0.000 0.812 217 S HN 0.469 nan 8.310 nan 0.000 0.482 218 K N 0.170 120.639 120.400 0.115 0.000 2.588 218 K HA 0.700 5.027 4.320 0.012 0.000 0.250 218 K C 0.057 176.653 176.600 -0.008 0.000 0.972 218 K CA 0.090 56.356 56.287 -0.034 0.000 0.821 218 K CB 1.372 33.716 32.500 -0.259 0.000 1.249 218 K HN 0.010 nan 8.250 nan 0.000 0.442 219 A N 1.757 124.576 122.820 -0.002 0.000 2.225 219 A HA 0.073 4.400 4.320 0.012 0.000 0.215 219 A C 0.516 178.130 177.584 0.051 0.000 1.164 219 A CA 1.418 53.492 52.037 0.062 0.000 0.710 219 A CB -0.136 18.889 19.000 0.042 0.000 0.780 219 A HN 0.504 nan 8.150 nan 0.000 0.473 220 S N -2.460 113.175 115.700 -0.109 0.000 2.542 220 S HA 0.612 5.089 4.470 0.012 0.000 0.276 220 S C -1.981 172.445 174.600 -0.289 0.000 1.148 220 S CA -0.553 57.603 58.200 -0.074 0.000 0.886 220 S CB 0.705 63.878 63.200 -0.045 0.000 1.109 220 S HN 0.225 nan 8.310 nan 0.000 0.458 221 Y N 1.742 122.065 120.300 0.038 0.000 2.373 221 Y HA 0.643 5.200 4.550 0.012 0.000 0.336 221 Y C 0.446 176.308 175.900 -0.063 0.000 0.979 221 Y CA -0.748 57.364 58.100 0.019 0.000 1.080 221 Y CB 1.842 40.358 38.460 0.093 0.000 1.190 221 Y HN 0.761 nan 8.280 nan 0.000 0.446 222 L N 4.438 125.660 121.223 -0.003 0.000 2.295 222 L HA 0.811 5.158 4.340 0.012 0.000 0.281 222 L C -1.346 175.424 176.870 -0.165 0.000 1.018 222 L CA -0.750 53.966 54.840 -0.206 0.000 0.841 222 L CB 0.389 42.153 42.059 -0.492 0.000 1.218 222 L HN 0.669 nan 8.230 nan 0.000 0.424 223 L N 2.365 123.583 121.223 -0.009 0.000 2.286 223 L HA 0.891 5.238 4.340 0.012 0.000 0.265 223 L C 0.377 177.412 176.870 0.274 0.000 1.012 223 L CA -0.808 54.114 54.840 0.136 0.000 0.818 223 L CB 2.234 44.349 42.059 0.092 0.000 1.337 223 L HN 0.805 nan 8.230 nan 0.000 0.438 224 R N 0.166 120.825 120.500 0.264 0.000 2.388 224 R HA 0.634 4.981 4.340 0.012 0.000 0.314 224 R C -0.536 175.845 176.300 0.134 0.000 0.959 224 R CA -0.655 55.589 56.100 0.240 0.000 0.851 224 R CB 0.526 30.972 30.300 0.244 0.000 1.168 224 R HN 0.556 nan 8.270 nan 0.000 0.472 225 E N 1.766 122.027 120.200 0.101 0.000 3.102 225 E HA 0.148 4.505 4.350 0.012 0.000 0.235 225 E C 1.182 177.816 176.600 0.057 0.000 0.995 225 E CA 0.931 57.369 56.400 0.063 0.000 0.950 225 E CB -0.661 29.066 29.700 0.046 0.000 0.905 225 E HN 0.970 nan 8.360 nan 0.000 0.553 226 G N 1.476 110.308 108.800 0.054 0.000 2.624 226 G HA2 -0.117 3.850 3.960 0.012 0.000 0.190 226 G HA3 -0.117 3.850 3.960 0.012 0.000 0.190 226 G C 0.521 175.453 174.900 0.053 0.000 1.008 226 G CA 0.249 45.378 45.100 0.047 0.000 0.731 226 G HN 0.852 nan 8.290 nan 0.000 0.478 227 E N 0.865 121.108 120.200 0.071 0.000 2.292 227 E HA 0.641 4.998 4.350 0.012 0.000 0.258 227 E C -0.050 176.594 176.600 0.073 0.000 1.115 227 E CA -0.615 55.830 56.400 0.075 0.000 0.929 227 E CB 0.816 30.576 29.700 0.101 0.000 1.161 227 E HN 0.241 nan 8.360 nan 0.000 0.453 228 E N 0.905 121.144 120.200 0.065 0.000 2.167 228 E HA 0.207 4.564 4.350 0.012 0.000 0.284 228 E C -1.238 175.399 176.600 0.062 0.000 1.016 228 E CA -0.442 55.986 56.400 0.045 0.000 0.817 228 E CB 0.264 29.969 29.700 0.010 0.000 1.080 228 E HN 0.320 nan 8.360 nan 0.000 0.397 229 F N 4.241 124.114 119.950 -0.128 0.000 2.411 229 F HA 0.441 4.975 4.527 0.012 0.000 0.350 229 F C -0.790 174.830 175.800 -0.301 0.000 1.114 229 F CA -0.230 57.621 58.000 -0.247 0.000 1.135 229 F CB 0.939 39.781 39.000 -0.263 0.000 1.120 229 F HN 0.301 nan 8.300 nan 0.000 0.495 230 T N 5.537 119.558 114.554 -0.888 0.000 2.900 230 T HA 0.694 5.051 4.350 0.012 0.000 0.303 230 T C -1.428 172.778 174.700 -0.824 0.000 1.142 230 T CA -0.750 60.872 62.100 -0.796 0.000 1.007 230 T CB 1.752 70.428 68.868 -0.322 0.000 1.156 230 T HN 0.709 nan 8.240 nan 0.000 0.490 231 V N 1.243 120.811 119.914 -0.576 0.000 3.106 231 V HA 0.673 4.800 4.120 0.012 0.000 0.280 231 V C -1.829 174.244 176.094 -0.035 0.000 1.525 231 V CA -0.401 61.758 62.300 -0.235 0.000 0.999 231 V CB 2.508 34.136 31.823 -0.325 0.000 1.186 231 V HN 0.981 nan 8.190 nan 0.000 0.448 232 T N 4.773 119.406 114.554 0.132 0.000 2.847 232 T HA 0.359 4.716 4.350 0.012 0.000 0.291 232 T C -0.591 174.244 174.700 0.225 0.000 0.998 232 T CA -0.191 62.013 62.100 0.173 0.000 0.967 232 T CB 0.930 69.851 68.868 0.088 0.000 0.954 232 T HN 0.990 nan 8.240 nan 0.000 0.441 233 c N 4.170 122.926 118.600 0.260 0.000 2.514 233 c HA 0.615 5.192 4.570 0.012 0.000 0.392 233 c C 0.579 174.647 174.090 -0.036 0.000 1.294 233 c CA 0.080 56.411 56.329 0.004 0.000 1.957 233 c CB -0.876 41.337 42.510 -0.494 0.000 2.541 233 c HN 0.899 nan 8.230 nan 0.000 0.569 234 T N 7.563 122.095 114.554 -0.037 0.000 2.779 234 T HA 0.521 4.878 4.350 0.012 0.000 0.280 234 T C -0.439 174.232 174.700 -0.048 0.000 0.987 234 T CA -0.083 62.001 62.100 -0.027 0.000 0.966 234 T CB 0.542 69.408 68.868 -0.005 0.000 0.933 234 T HN 0.560 nan 8.240 nan 0.000 0.442 235 I N 3.724 124.268 120.570 -0.043 0.000 2.418 235 I HA 0.397 4.574 4.170 0.012 0.000 0.287 235 I C -0.138 175.995 176.117 0.026 0.000 1.008 235 I CA -0.869 60.418 61.300 -0.023 0.000 1.104 235 I CB 1.823 39.805 38.000 -0.031 0.000 1.264 235 I HN 0.365 nan 8.210 nan 0.000 0.438 236 K N 5.107 125.540 120.400 0.055 0.000 2.274 236 K HA 0.557 4.884 4.320 0.012 0.000 0.262 236 K C -1.055 175.640 176.600 0.158 0.000 0.961 236 K CA -0.724 55.628 56.287 0.109 0.000 0.833 236 K CB 2.350 34.902 32.500 0.087 0.000 1.102 236 K HN 0.457 nan 8.250 nan 0.000 0.436 237 D N 0.554 121.112 120.400 0.263 0.000 2.759 237 D HA 0.091 4.739 4.640 0.012 0.000 0.321 237 D C 0.309 176.800 176.300 0.319 0.000 1.267 237 D CA -0.442 53.727 54.000 0.281 0.000 0.933 237 D CB 2.001 42.979 40.800 0.297 0.000 1.431 237 D HN 0.225 nan 8.370 nan 0.000 0.504 238 V N -1.149 118.946 119.914 0.303 0.000 3.608 238 V HA 0.353 4.480 4.120 0.012 0.000 0.269 238 V C 0.470 176.648 176.094 0.139 0.000 1.245 238 V CA 0.836 63.258 62.300 0.204 0.000 1.138 238 V CB 0.140 32.005 31.823 0.070 0.000 0.841 238 V HN 0.346 nan 8.190 nan 0.000 0.451 239 S N -1.163 114.623 115.700 0.143 0.000 2.533 239 S HA 0.401 4.878 4.470 0.012 0.000 0.271 239 S C 0.573 175.037 174.600 -0.226 0.000 1.143 239 S CA 0.295 58.485 58.200 -0.017 0.000 0.891 239 S CB 1.801 64.914 63.200 -0.145 0.000 1.105 239 S HN 0.259 nan 8.310 nan 0.000 0.468 240 S N 2.257 117.676 115.700 -0.468 0.000 2.488 240 S HA -0.106 4.371 4.470 0.012 0.000 0.246 240 S C 1.687 176.043 174.600 -0.407 0.000 0.992 240 S CA 1.894 59.533 58.200 -0.935 0.000 0.963 240 S CB -0.632 62.320 63.200 -0.413 0.000 0.754 240 S HN 0.947 nan 8.310 nan 0.000 0.519 241 S N 0.361 116.000 115.700 -0.102 0.000 2.607 241 S HA 0.112 4.589 4.470 0.012 0.000 0.224 241 S C 0.553 175.218 174.600 0.108 0.000 0.969 241 S CA -0.103 58.136 58.200 0.065 0.000 0.927 241 S CB -0.611 62.699 63.200 0.183 0.000 0.772 241 S HN 0.265 nan 8.310 nan 0.000 0.533 242 V N 1.822 121.783 119.914 0.078 0.000 2.694 242 V HA 0.110 4.237 4.120 0.012 0.000 0.306 242 V C 0.005 176.137 176.094 0.063 0.000 1.054 242 V CA -0.527 61.788 62.300 0.025 0.000 1.161 242 V CB -0.744 31.117 31.823 0.064 0.000 0.916 242 V HN 0.482 nan 8.190 nan 0.000 0.490 243 Y N 4.319 124.570 120.300 -0.082 0.000 2.326 243 Y HA 0.565 5.122 4.550 0.011 0.000 0.337 243 Y C 0.410 176.283 175.900 -0.045 0.000 1.023 243 Y CA 0.104 58.182 58.100 -0.037 0.000 1.143 243 Y CB 1.248 39.695 38.460 -0.023 0.000 1.183 243 Y HN 0.883 nan 8.280 nan 0.000 0.485 244 S N 4.314 119.604 115.700 -0.682 0.000 2.569 244 S HA 0.821 5.298 4.470 0.012 0.000 0.280 244 S C -0.868 173.360 174.600 -0.620 0.000 1.111 244 S CA -0.540 57.352 58.200 -0.514 0.000 0.887 244 S CB 2.135 65.178 63.200 -0.261 0.000 1.095 244 S HN 0.833 nan 8.310 nan 0.000 0.476 245 T N 0.960 115.303 114.554 -0.353 0.000 2.886 245 T HA 0.501 4.858 4.350 0.012 0.000 0.330 245 T C -2.137 172.538 174.700 -0.043 0.000 1.488 245 T CA -0.518 61.484 62.100 -0.163 0.000 1.054 245 T CB 0.708 69.544 68.868 -0.053 0.000 1.348 245 T HN 0.719 nan 8.240 nan 0.000 0.489 246 W N 1.605 122.941 121.300 0.060 0.000 2.448 246 W HA 0.658 5.325 4.660 0.011 0.000 0.339 246 W C 0.205 176.809 176.519 0.141 0.000 1.124 246 W CA -0.599 56.812 57.345 0.110 0.000 1.262 246 W CB 1.232 30.742 29.460 0.083 0.000 1.251 246 W HN 0.781 nan 8.180 nan 0.000 0.597 247 K N 1.314 122.069 120.400 0.591 0.000 2.701 247 K HA 0.590 4.917 4.320 0.012 0.000 0.212 247 K C -0.287 176.503 176.600 0.316 0.000 1.035 247 K CA -0.697 55.802 56.287 0.352 0.000 1.048 247 K CB 0.192 32.825 32.500 0.223 0.000 1.234 247 K HN 0.726 nan 8.250 nan 0.000 0.540 248 R N 1.307 121.999 120.500 0.319 0.000 2.501 248 R HA 0.038 4.385 4.340 0.012 0.000 0.319 248 R C 0.793 177.107 176.300 0.024 0.000 0.913 248 R CA 0.939 57.129 56.100 0.150 0.000 1.104 248 R CB -0.895 29.524 30.300 0.198 0.000 0.901 248 R HN 0.927 nan 8.270 nan 0.000 0.407 249 E N 1.476 121.625 120.200 -0.086 0.000 2.106 249 E HA -0.137 4.221 4.350 0.012 0.000 0.192 249 E C 0.508 177.087 176.600 -0.035 0.000 0.984 249 E CA 1.189 57.566 56.400 -0.039 0.000 0.806 249 E CB 0.247 29.911 29.700 -0.059 0.000 0.750 249 E HN 0.715 nan 8.360 nan 0.000 0.458 250 N N 0.400 119.065 118.700 -0.059 0.000 2.558 250 N HA 0.004 4.751 4.740 0.012 0.000 0.281 250 N C -1.529 173.969 175.510 -0.020 0.000 1.219 250 N CA 0.420 53.448 53.050 -0.037 0.000 0.942 250 N CB 0.072 38.533 38.487 -0.043 0.000 1.241 250 N HN 0.074 nan 8.380 nan 0.000 0.511 251 S N -0.546 115.153 115.700 -0.001 0.000 3.312 251 S HA -0.266 4.211 4.470 0.012 0.000 0.423 251 S C 0.699 175.311 174.600 0.021 0.000 0.840 251 S CA 1.313 59.525 58.200 0.019 0.000 1.357 251 S CB -1.927 61.281 63.200 0.013 0.000 0.969 251 S HN 0.745 nan 8.310 nan 0.000 0.641 252 Q N 1.213 121.032 119.800 0.032 0.000 2.599 252 Q HA 0.114 4.461 4.340 0.012 0.000 0.229 252 Q C 1.755 177.779 176.000 0.040 0.000 0.800 252 Q CA 0.212 56.033 55.803 0.029 0.000 0.937 252 Q CB -0.561 28.191 28.738 0.022 0.000 1.285 252 Q HN 0.798 nan 8.270 nan 0.000 0.600 253 T N -0.312 114.275 114.554 0.056 0.000 2.837 253 T HA 0.047 4.404 4.350 0.012 0.000 0.248 253 T C 1.123 175.863 174.700 0.066 0.000 1.033 253 T CA 1.165 63.300 62.100 0.058 0.000 1.150 253 T CB -0.136 68.772 68.868 0.066 0.000 0.865 253 T HN 0.503 nan 8.240 nan 0.000 0.425 254 K N 0.590 121.043 120.400 0.090 0.000 3.446 254 K HA -0.168 4.159 4.320 0.012 0.000 0.312 254 K C 0.107 176.758 176.600 0.085 0.000 1.329 254 K CA 0.931 57.279 56.287 0.103 0.000 0.935 254 K CB -2.657 29.895 32.500 0.086 0.000 1.281 254 K HN 1.011 nan 8.250 nan 0.000 0.457 255 L N 1.055 122.320 121.223 0.070 0.000 2.877 255 L HA 0.354 4.701 4.340 0.012 0.000 0.287 255 L C 1.440 178.326 176.870 0.025 0.000 1.112 255 L CA 1.882 56.747 54.840 0.041 0.000 0.986 255 L CB -2.487 39.593 42.059 0.035 0.000 1.384 255 L HN 0.932 nan 8.230 nan 0.000 0.460 256 Q N 2.413 122.230 119.800 0.028 0.000 2.748 256 Q HA 0.158 4.505 4.340 0.012 0.000 0.385 256 Q C 0.421 176.435 176.000 0.023 0.000 1.156 256 Q CA 1.479 57.301 55.803 0.032 0.000 1.143 256 Q CB -0.635 28.117 28.738 0.024 0.000 1.138 256 Q HN 1.043 nan 8.270 nan 0.000 0.445 257 E N 1.222 121.467 120.200 0.074 0.000 2.250 257 E HA 0.548 4.905 4.350 0.012 0.000 0.269 257 E C -0.670 175.984 176.600 0.090 0.000 1.018 257 E CA -1.080 55.387 56.400 0.111 0.000 0.873 257 E CB 1.328 31.177 29.700 0.247 0.000 1.134 257 E HN 0.462 nan 8.360 nan 0.000 0.403 258 K N 2.497 122.946 120.400 0.081 0.000 2.354 258 K HA 0.129 4.456 4.320 0.012 0.000 0.257 258 K C -1.355 175.306 176.600 0.102 0.000 1.062 258 K CA -0.435 55.896 56.287 0.073 0.000 0.971 258 K CB 0.395 32.908 32.500 0.023 0.000 1.305 258 K HN 0.511 nan 8.250 nan 0.000 0.449 259 Y N 3.370 123.663 120.300 -0.011 0.000 2.314 259 Y HA 0.335 4.891 4.550 0.011 0.000 0.334 259 Y C -0.359 175.487 175.900 -0.091 0.000 1.266 259 Y CA -0.050 58.026 58.100 -0.040 0.000 1.391 259 Y CB 0.803 39.235 38.460 -0.046 0.000 1.306 259 Y HN 0.593 nan 8.280 nan 0.000 0.558 260 N N 1.310 119.351 118.700 -1.099 0.000 2.815 260 N HA 0.379 5.126 4.740 0.012 0.000 0.253 260 N C -2.176 172.476 175.510 -1.430 0.000 1.202 260 N CA 0.015 52.336 53.050 -1.216 0.000 0.925 260 N CB 1.684 39.790 38.487 -0.634 0.000 1.622 260 N HN 0.914 nan 8.380 nan 0.000 0.497 261 S N 0.736 115.512 115.700 -1.540 0.000 2.550 261 S HA 0.771 5.248 4.470 0.012 0.000 0.270 261 S C -1.554 172.239 174.600 -1.344 0.000 1.145 261 S CA -0.851 56.622 58.200 -1.212 0.000 0.852 261 S CB 1.511 64.229 63.200 -0.802 0.000 1.119 261 S HN 0.470 nan 8.310 nan 0.000 0.465 262 W N 0.474 121.428 121.300 -0.577 0.000 2.902 262 W HA 0.474 5.141 4.660 0.013 0.000 0.346 262 W C -0.612 175.539 176.519 -0.613 0.000 1.139 262 W CA -0.723 56.329 57.345 -0.489 0.000 1.139 262 W CB 1.742 30.953 29.460 -0.414 0.000 1.439 262 W HN 0.851 nan 8.180 nan 0.000 0.558 263 H N 0.665 119.621 119.070 -0.190 0.000 2.970 263 H HA 0.193 4.756 4.556 0.011 0.000 0.315 263 H C -0.145 175.070 175.328 -0.188 0.000 0.992 263 H CA -0.354 55.614 56.048 -0.133 0.000 1.363 263 H CB 0.769 30.541 29.762 0.016 0.000 1.532 263 H HN 0.212 nan 8.280 nan 0.000 0.514 264 H N 3.780 122.993 119.070 0.238 0.000 2.640 264 H HA 0.281 4.844 4.556 0.012 0.000 0.220 264 H C 1.022 176.404 175.328 0.090 0.000 1.852 264 H CA 0.545 56.672 56.048 0.133 0.000 1.275 264 H CB -0.014 29.798 29.762 0.084 0.000 1.675 264 H HN 1.058 nan 8.280 nan 0.000 0.523 265 G N 1.173 110.041 108.800 0.113 0.000 2.395 265 G HA2 -0.231 3.736 3.960 0.012 0.000 0.201 265 G HA3 -0.231 3.736 3.960 0.012 0.000 0.201 265 G C 0.143 174.974 174.900 -0.115 0.000 1.206 265 G CA 0.014 45.129 45.100 0.025 0.000 1.210 265 G HN 0.350 nan 8.290 nan 0.000 0.557 266 D N -0.253 120.009 120.400 -0.229 0.000 2.527 266 D HA 0.206 4.853 4.640 0.012 0.000 0.249 266 D C 1.700 177.495 176.300 -0.841 0.000 1.029 266 D CA 1.172 54.788 54.000 -0.639 0.000 0.951 266 D CB 0.012 40.274 40.800 -0.898 0.000 1.093 266 D HN 0.172 nan 8.370 nan 0.000 0.464 267 F N 0.381 120.301 119.950 -0.051 0.000 2.684 267 F HA 0.284 4.818 4.527 0.012 0.000 0.298 267 F C 0.222 176.058 175.800 0.060 0.000 1.120 267 F CA -0.650 57.324 58.000 -0.043 0.000 1.332 267 F CB -0.184 38.763 39.000 -0.089 0.000 0.986 267 F HN -0.252 nan 8.300 nan 0.000 0.524 268 N N 0.803 119.615 118.700 0.188 0.000 2.491 268 N HA 0.254 5.001 4.740 0.012 0.000 0.274 268 N C -1.670 174.044 175.510 0.340 0.000 1.023 268 N CA -0.478 52.731 53.050 0.264 0.000 0.902 268 N CB 0.994 39.633 38.487 0.252 0.000 1.267 268 N HN 0.175 nan 8.380 nan 0.000 0.503 269 Y N 2.128 122.536 120.300 0.180 0.000 2.512 269 Y HA 0.536 5.093 4.550 0.011 0.000 0.348 269 Y C -1.240 174.710 175.900 0.083 0.000 0.990 269 Y CA -0.748 57.409 58.100 0.095 0.000 1.033 269 Y CB 1.381 39.901 38.460 0.101 0.000 1.259 269 Y HN 0.601 nan 8.280 nan 0.000 0.461 270 E N 5.517 125.406 120.200 -0.520 0.000 2.356 270 E HA 0.543 4.900 4.350 0.012 0.000 0.275 270 E C -1.875 174.316 176.600 -0.681 0.000 0.904 270 E CA -1.312 54.884 56.400 -0.342 0.000 0.757 270 E CB 2.600 32.337 29.700 0.062 0.000 1.232 270 E HN 0.732 nan 8.360 nan 0.000 0.442 271 R N 1.966 122.224 120.500 -0.403 0.000 2.651 271 R HA 0.306 4.653 4.340 0.012 0.000 0.278 271 R C -1.383 174.840 176.300 -0.127 0.000 1.010 271 R CA -0.512 55.370 56.100 -0.364 0.000 0.896 271 R CB 2.107 32.272 30.300 -0.225 0.000 1.211 271 R HN 0.761 nan 8.270 nan 0.000 0.456 272 Q N 1.839 121.571 119.800 -0.113 0.000 2.340 272 Q HA 0.568 4.915 4.340 0.012 0.000 0.268 272 Q C -1.242 174.741 176.000 -0.028 0.000 1.031 272 Q CA -0.861 54.935 55.803 -0.011 0.000 0.804 272 Q CB 2.531 31.331 28.738 0.103 0.000 1.286 272 Q HN 0.651 nan 8.270 nan 0.000 0.448 273 A N 1.900 124.744 122.820 0.041 0.000 2.431 273 A HA 0.413 4.740 4.320 0.012 0.000 0.318 273 A C -0.077 177.670 177.584 0.272 0.000 1.330 273 A CA -0.643 51.472 52.037 0.130 0.000 0.804 273 A CB 0.539 19.598 19.000 0.100 0.000 1.135 273 A HN 0.626 nan 8.150 nan 0.000 0.483 274 T N 1.656 116.306 114.554 0.160 0.000 2.832 274 T HA 0.485 4.842 4.350 0.012 0.000 0.296 274 T C -0.029 174.665 174.700 -0.011 0.000 0.968 274 T CA -0.458 61.700 62.100 0.096 0.000 1.107 274 T CB 0.516 69.382 68.868 -0.003 0.000 0.916 274 T HN 0.502 nan 8.240 nan 0.000 0.517 275 L N 4.132 125.219 121.223 -0.226 0.000 2.322 275 L HA 0.767 5.114 4.340 0.012 0.000 0.279 275 L C 0.059 176.547 176.870 -0.637 0.000 1.036 275 L CA 0.031 54.549 54.840 -0.537 0.000 0.807 275 L CB 1.529 42.886 42.059 -1.171 0.000 1.226 275 L HN 1.163 nan 8.230 nan 0.000 0.433 276 T N 4.306 118.566 114.554 -0.491 0.000 2.932 276 T HA 0.624 4.981 4.350 0.012 0.000 0.318 276 T C -1.063 173.493 174.700 -0.240 0.000 1.265 276 T CA -0.528 61.299 62.100 -0.454 0.000 1.036 276 T CB 1.360 70.055 68.868 -0.287 0.000 1.209 276 T HN 0.422 nan 8.240 nan 0.000 0.484 277 I N 3.674 124.165 120.570 -0.132 0.000 2.468 277 I HA 0.308 4.485 4.170 0.012 0.000 0.284 277 I C 1.340 177.464 176.117 0.011 0.000 1.038 277 I CA -0.758 60.550 61.300 0.014 0.000 1.083 277 I CB 1.995 40.091 38.000 0.159 0.000 1.223 277 I HN 0.818 nan 8.210 nan 0.000 0.443 278 S N 3.435 119.131 115.700 -0.006 0.000 2.359 278 S HA -0.157 4.320 4.470 0.012 0.000 0.223 278 S C 1.102 175.713 174.600 0.020 0.000 1.039 278 S CA 1.837 60.036 58.200 -0.001 0.000 1.042 278 S CB 0.092 63.290 63.200 -0.003 0.000 0.915 278 S HN 0.642 nan 8.310 nan 0.000 0.439 279 S N 0.616 116.332 115.700 0.026 0.000 2.516 279 S HA 0.693 5.170 4.470 0.012 0.000 0.268 279 S C -0.428 174.196 174.600 0.038 0.000 1.251 279 S CA -0.501 57.718 58.200 0.032 0.000 1.153 279 S CB 0.666 63.880 63.200 0.023 0.000 1.009 279 S HN 0.565 nan 8.310 nan 0.000 0.479 280 A N 5.775 128.624 122.820 0.050 0.000 2.515 280 A HA 0.392 4.719 4.320 0.012 0.000 0.263 280 A C 0.520 178.120 177.584 0.027 0.000 1.096 280 A CA 0.103 52.165 52.037 0.041 0.000 0.769 280 A CB 0.071 19.101 19.000 0.051 0.000 1.040 280 A HN 0.853 nan 8.150 nan 0.000 0.505 281 R N 2.178 122.686 120.500 0.013 0.000 2.637 281 R HA 0.356 4.703 4.340 0.012 0.000 0.291 281 R C 1.459 177.756 176.300 -0.004 0.000 0.963 281 R CA -0.242 55.864 56.100 0.009 0.000 0.901 281 R CB 1.651 31.957 30.300 0.010 0.000 1.160 281 R HN 0.654 nan 8.270 nan 0.000 0.457 282 V N 0.508 120.421 119.914 -0.001 0.000 2.257 282 V HA -0.403 3.724 4.120 0.012 0.000 0.257 282 V C 1.801 177.879 176.094 -0.028 0.000 1.077 282 V CA 2.500 64.793 62.300 -0.012 0.000 1.063 282 V CB -0.829 30.989 31.823 -0.008 0.000 0.664 282 V HN 0.806 nan 8.190 nan 0.000 0.450 283 N N 0.823 119.509 118.700 -0.022 0.000 2.137 283 N HA -0.216 4.531 4.740 0.012 0.000 0.190 283 N C 1.427 176.913 175.510 -0.041 0.000 1.017 283 N CA 1.910 54.943 53.050 -0.029 0.000 0.859 283 N CB -0.561 37.916 38.487 -0.017 0.000 1.002 283 N HN 0.699 nan 8.380 nan 0.000 0.428 284 D N 0.332 120.711 120.400 -0.035 0.000 2.156 284 D HA -0.169 4.478 4.640 0.012 0.000 0.190 284 D C 0.451 176.692 176.300 -0.098 0.000 0.998 284 D CA 1.472 55.450 54.000 -0.037 0.000 0.842 284 D CB -1.169 39.613 40.800 -0.029 0.000 0.974 284 D HN 0.447 nan 8.370 nan 0.000 0.447 285 S N -0.060 115.565 115.700 -0.124 0.000 3.508 285 S HA 0.176 4.653 4.470 0.012 0.000 0.422 285 S C 0.433 174.898 174.600 -0.226 0.000 1.146 285 S CA 0.379 58.478 58.200 -0.168 0.000 0.893 285 S CB 0.199 63.331 63.200 -0.114 0.000 0.629 285 S HN 0.622 nan 8.310 nan 0.000 0.468 286 G N 1.114 109.725 108.800 -0.316 0.000 2.317 286 G HA2 0.428 4.395 3.960 0.012 0.000 0.293 286 G HA3 0.428 4.395 3.960 0.012 0.000 0.293 286 G C -1.190 173.462 174.900 -0.413 0.000 1.287 286 G CA -0.403 44.494 45.100 -0.339 0.000 0.850 286 G HN 1.468 nan 8.290 nan 0.000 0.515 287 V N 0.509 120.228 119.914 -0.325 0.000 2.406 287 V HA 0.576 4.703 4.120 0.012 0.000 0.272 287 V C -0.718 175.229 176.094 -0.244 0.000 1.043 287 V CA -0.401 61.785 62.300 -0.190 0.000 0.915 287 V CB 0.635 32.430 31.823 -0.047 0.000 0.988 287 V HN 0.448 nan 8.190 nan 0.000 0.466 288 F N 5.039 125.059 119.950 0.115 0.000 2.404 288 F HA 0.610 5.144 4.527 0.012 0.000 0.354 288 F C 0.256 176.314 175.800 0.429 0.000 1.122 288 F CA -0.512 57.597 58.000 0.182 0.000 1.080 288 F CB 1.559 40.540 39.000 -0.031 0.000 1.131 288 F HN 0.483 nan 8.300 nan 0.000 0.471 289 M N 5.037 125.004 119.600 0.612 0.000 2.336 289 M HA 0.489 4.976 4.480 0.012 0.000 0.342 289 M C -1.419 175.138 176.300 0.428 0.000 1.128 289 M CA -0.363 55.225 55.300 0.479 0.000 1.016 289 M CB 1.392 34.155 32.600 0.271 0.000 1.665 289 M HN 0.681 nan 8.290 nan 0.000 0.445 290 c N 6.206 124.864 118.600 0.097 0.000 2.225 290 c HA 0.460 5.037 4.570 0.012 0.000 0.328 290 c C -0.936 173.109 174.090 -0.075 0.000 1.187 290 c CA -0.366 55.743 56.329 -0.366 0.000 1.665 290 c CB -0.830 41.242 42.510 -0.729 0.000 2.253 290 c HN 0.852 nan 8.230 nan 0.000 0.497 291 Y N 4.781 124.995 120.300 -0.144 0.000 2.323 291 Y HA 0.644 5.200 4.550 0.012 0.000 0.331 291 Y C 0.105 175.960 175.900 -0.075 0.000 1.092 291 Y CA -0.220 57.852 58.100 -0.046 0.000 1.150 291 Y CB 1.153 39.642 38.460 0.047 0.000 1.200 291 Y HN 0.867 nan 8.280 nan 0.000 0.472 292 A N 4.883 127.321 122.820 -0.636 0.000 2.435 292 A HA 0.701 5.028 4.320 0.012 0.000 0.304 292 A C -1.629 175.564 177.584 -0.652 0.000 1.064 292 A CA -0.760 50.998 52.037 -0.466 0.000 0.727 292 A CB 1.528 20.366 19.000 -0.270 0.000 1.284 292 A HN 0.759 nan 8.150 nan 0.000 0.415 293 N N 0.364 118.876 118.700 -0.314 0.000 2.446 293 N HA 0.564 5.311 4.740 0.012 0.000 0.272 293 N C -1.529 173.851 175.510 -0.216 0.000 1.127 293 N CA -0.353 52.550 53.050 -0.244 0.000 0.896 293 N CB 1.619 40.054 38.487 -0.086 0.000 1.658 293 N HN 0.923 nan 8.380 nan 0.000 0.483 294 N N -1.021 117.493 118.700 -0.311 0.000 2.853 294 N HA 0.255 5.002 4.740 0.012 0.000 0.258 294 N C 0.296 175.624 175.510 -0.304 0.000 1.444 294 N CA -0.477 52.223 53.050 -0.582 0.000 0.837 294 N CB 0.547 38.122 38.487 -1.519 0.000 1.489 294 N HN 0.311 nan 8.380 nan 0.000 0.529 295 T N -1.602 112.844 114.554 -0.182 0.000 2.929 295 T HA -0.131 4.226 4.350 0.012 0.000 0.271 295 T C 1.091 175.849 174.700 0.097 0.000 1.085 295 T CA 1.228 63.357 62.100 0.049 0.000 1.125 295 T CB -0.626 68.346 68.868 0.173 0.000 0.874 295 T HN 0.411 nan 8.240 nan 0.000 0.494 296 F N 1.582 121.521 119.950 -0.019 0.000 2.060 296 F HA 0.359 4.893 4.527 0.012 0.000 0.295 296 F C 1.327 177.104 175.800 -0.038 0.000 1.120 296 F CA 1.577 59.584 58.000 0.011 0.000 1.205 296 F CB -0.214 38.823 39.000 0.062 0.000 0.986 296 F HN 0.443 nan 8.300 nan 0.000 0.470 297 G N -1.183 107.675 108.800 0.096 0.000 2.489 297 G HA2 0.408 4.375 3.960 0.012 0.000 0.305 297 G HA3 0.408 4.375 3.960 0.012 0.000 0.305 297 G C -1.776 173.105 174.900 -0.031 0.000 1.311 297 G CA -0.212 44.876 45.100 -0.019 0.000 0.813 297 G HN 0.478 nan 8.290 nan 0.000 0.480 298 S N -1.426 114.245 115.700 -0.048 0.000 2.638 298 S HA 0.957 5.434 4.470 0.012 0.000 0.302 298 S C -0.360 174.167 174.600 -0.123 0.000 1.096 298 S CA 0.239 58.342 58.200 -0.162 0.000 0.953 298 S CB 2.011 65.105 63.200 -0.176 0.000 1.107 298 S HN 2.422 nan 8.310 nan 0.000 0.503 299 A N 1.614 124.293 122.820 -0.236 0.000 2.547 299 A HA 0.775 5.102 4.320 0.012 0.000 0.297 299 A C -1.309 176.207 177.584 -0.114 0.000 1.056 299 A CA -0.940 51.032 52.037 -0.108 0.000 0.688 299 A CB 1.199 20.154 19.000 -0.075 0.000 1.282 299 A HN 1.253 nan 8.150 nan 0.000 0.400 300 N N -0.373 118.339 118.700 0.020 0.000 2.242 300 N HA 0.684 5.431 4.740 0.012 0.000 0.292 300 N C -1.602 173.947 175.510 0.066 0.000 1.125 300 N CA -0.674 52.426 53.050 0.083 0.000 0.783 300 N CB 2.076 40.700 38.487 0.228 0.000 1.558 300 N HN 0.423 nan 8.380 nan 0.000 0.472 301 V N 0.123 120.074 119.914 0.062 0.000 2.638 301 V HA 0.646 4.773 4.120 0.012 0.000 0.306 301 V C -0.371 175.811 176.094 0.146 0.000 1.052 301 V CA -0.651 61.696 62.300 0.079 0.000 0.885 301 V CB 1.706 33.558 31.823 0.048 0.000 0.999 301 V HN 0.912 nan 8.190 nan 0.000 0.424 302 T N 2.190 116.843 114.554 0.164 0.000 2.895 302 T HA 0.635 4.992 4.350 0.012 0.000 0.283 302 T C -0.549 174.302 174.700 0.251 0.000 1.014 302 T CA -0.234 61.999 62.100 0.222 0.000 1.037 302 T CB 1.504 70.468 68.868 0.159 0.000 1.006 302 T HN 0.875 nan 8.240 nan 0.000 0.468 303 T N 2.493 117.252 114.554 0.341 0.000 2.881 303 T HA 0.568 4.925 4.350 0.012 0.000 0.291 303 T C -0.270 174.619 174.700 0.314 0.000 0.990 303 T CA -0.588 61.720 62.100 0.347 0.000 0.976 303 T CB 0.715 69.875 68.868 0.486 0.000 0.970 303 T HN 0.885 nan 8.240 nan 0.000 0.438 304 T N 4.001 118.681 114.554 0.209 0.000 2.907 304 T HA 0.690 5.047 4.350 0.012 0.000 0.284 304 T C -0.488 174.303 174.700 0.152 0.000 1.004 304 T CA -0.932 61.242 62.100 0.124 0.000 1.063 304 T CB 1.285 70.181 68.868 0.048 0.000 0.992 304 T HN 0.571 nan 8.240 nan 0.000 0.483 305 L N 3.239 124.493 121.223 0.051 0.000 2.409 305 L HA 0.592 4.939 4.340 0.012 0.000 0.272 305 L C -0.887 175.940 176.870 -0.072 0.000 0.980 305 L CA -0.507 54.334 54.840 0.002 0.000 0.826 305 L CB 1.706 43.666 42.059 -0.165 0.000 1.268 305 L HN 1.130 nan 8.230 nan 0.000 0.407 306 E N 4.830 125.002 120.200 -0.045 0.000 2.218 306 E HA 0.571 4.928 4.350 0.012 0.000 0.263 306 E C -1.770 174.810 176.600 -0.032 0.000 0.879 306 E CA -0.843 55.524 56.400 -0.054 0.000 0.762 306 E CB 2.394 32.066 29.700 -0.047 0.000 1.166 306 E HN 0.359 nan 8.360 nan 0.000 0.415 307 V N 3.984 123.881 119.914 -0.029 0.000 2.370 307 V HA 0.311 4.438 4.120 0.012 0.000 0.283 307 V C -0.258 175.865 176.094 0.047 0.000 1.023 307 V CA -0.699 61.612 62.300 0.018 0.000 0.857 307 V CB 1.415 33.234 31.823 -0.008 0.000 0.985 307 V HN 0.626 nan 8.190 nan 0.000 0.443 308 V N 4.303 124.295 119.914 0.129 0.000 2.667 308 V HA 0.375 4.502 4.120 0.012 0.000 0.308 308 V C 0.582 176.753 176.094 0.128 0.000 1.048 308 V CA -0.441 61.935 62.300 0.126 0.000 0.928 308 V CB 2.132 34.076 31.823 0.201 0.000 1.004 308 V HN 1.031 nan 8.190 nan 0.000 0.444 309 D N 1.494 121.938 120.400 0.073 0.000 2.354 309 D HA 0.069 4.716 4.640 0.012 0.000 0.209 309 D C 0.362 176.690 176.300 0.047 0.000 1.015 309 D CA 0.329 54.362 54.000 0.055 0.000 0.867 309 D CB 0.431 41.249 40.800 0.031 0.000 0.933 309 D HN 0.210 nan 8.370 nan 0.000 0.520 310 K N 0.690 121.127 120.400 0.061 0.000 2.443 310 K HA 0.515 4.842 4.320 0.012 0.000 0.252 310 K C 0.005 176.649 176.600 0.074 0.000 0.933 310 K CA -0.713 55.604 56.287 0.049 0.000 0.792 310 K CB 2.385 34.916 32.500 0.050 0.000 1.185 310 K HN 0.103 nan 8.250 nan 0.000 0.425 311 G N 2.878 111.662 108.800 -0.027 0.000 2.321 311 G HA2 0.219 4.186 3.960 0.012 0.000 0.237 311 G HA3 0.219 4.186 3.960 0.012 0.000 0.237 311 G C -0.252 174.700 174.900 0.087 0.000 1.282 311 G CA 0.232 45.264 45.100 -0.113 0.000 0.886 311 G HN 0.452 nan 8.290 nan 0.000 0.528 312 F N 0.587 120.503 119.950 -0.056 0.000 2.650 312 F HA 0.864 5.398 4.527 0.012 0.000 0.320 312 F C -0.878 174.967 175.800 0.075 0.000 1.091 312 F CA -2.211 55.805 58.000 0.028 0.000 0.962 312 F CB 1.588 40.636 39.000 0.079 0.000 1.363 312 F HN 0.393 nan 8.300 nan 0.000 0.482 313 I N 2.587 123.093 120.570 -0.106 0.000 2.743 313 I HA 0.307 4.484 4.170 0.012 0.000 0.292 313 I C -1.840 174.321 176.117 0.075 0.000 1.343 313 I CA -0.847 60.364 61.300 -0.150 0.000 1.038 313 I CB 2.495 40.423 38.000 -0.119 0.000 1.311 313 I HN 0.718 nan 8.210 nan 0.000 0.426 314 N N 6.508 125.282 118.700 0.122 0.000 2.235 314 N HA 0.568 5.315 4.740 0.012 0.000 0.293 314 N C -1.200 174.214 175.510 -0.160 0.000 1.083 314 N CA -0.691 52.355 53.050 -0.007 0.000 0.801 314 N CB 2.446 40.955 38.487 0.037 0.000 1.559 314 N HN 0.227 nan 8.380 nan 0.000 0.472 315 I N 0.312 120.664 120.570 -0.363 0.000 2.934 315 I HA 0.511 4.688 4.170 0.012 0.000 0.315 315 I C -0.388 175.201 176.117 -0.880 0.000 0.997 315 I CA -0.530 60.570 61.300 -0.333 0.000 1.184 315 I CB -0.128 37.769 38.000 -0.172 0.000 1.400 315 I HN 0.455 nan 8.210 nan 0.000 0.549 316 F N 2.924 122.962 119.950 0.148 0.000 3.361 316 F HA 0.277 4.811 4.527 0.012 0.000 0.390 316 F C -2.377 173.496 175.800 0.120 0.000 1.251 316 F CA -1.633 56.434 58.000 0.111 0.000 1.260 316 F CB 1.103 40.166 39.000 0.105 0.000 1.847 316 F HN 0.165 nan 8.300 nan 0.000 0.673 317 P HA 0.113 nan 4.420 nan 0.000 0.269 317 P C 0.163 177.615 177.300 0.254 0.000 1.209 317 P CA -0.211 63.054 63.100 0.274 0.000 0.776 317 P CB 1.231 32.991 31.700 0.100 0.000 0.876 318 M N 2.470 122.221 119.600 0.251 0.000 2.484 318 M HA 0.281 4.768 4.480 0.012 0.000 0.307 318 M C 0.143 176.527 176.300 0.140 0.000 1.149 318 M CA 0.116 55.513 55.300 0.162 0.000 0.972 318 M CB -0.486 32.183 32.600 0.115 0.000 1.400 318 M HN 0.327 nan 8.290 nan 0.000 0.508 319 I N -4.995 115.692 120.570 0.194 0.000 3.149 319 I HA 0.528 4.705 4.170 0.012 0.000 0.310 319 I C -0.827 175.401 176.117 0.186 0.000 1.343 319 I CA -1.410 59.988 61.300 0.163 0.000 0.955 319 I CB 1.236 39.315 38.000 0.132 0.000 1.309 319 I HN -0.295 nan 8.210 nan 0.000 0.478 320 N N 1.966 120.744 118.700 0.130 0.000 2.353 320 N HA 0.047 4.794 4.740 0.012 0.000 0.248 320 N C 1.255 176.829 175.510 0.106 0.000 1.240 320 N CA 0.804 53.908 53.050 0.091 0.000 0.862 320 N CB 0.815 39.349 38.487 0.078 0.000 1.086 320 N HN 0.893 nan 8.380 nan 0.000 0.453 321 T N -2.239 112.285 114.554 -0.050 0.000 2.995 321 T HA -0.041 4.316 4.350 0.012 0.000 0.269 321 T C 0.567 175.238 174.700 -0.050 0.000 1.091 321 T CA 0.672 62.608 62.100 -0.274 0.000 1.128 321 T CB -0.218 68.375 68.868 -0.458 0.000 0.891 321 T HN 0.362 nan 8.240 nan 0.000 0.492 322 T N 2.392 116.931 114.554 -0.024 0.000 2.799 322 T HA 0.629 4.986 4.350 0.012 0.000 0.286 322 T C -0.697 173.888 174.700 -0.193 0.000 0.973 322 T CA -0.615 61.443 62.100 -0.070 0.000 1.035 322 T CB 1.677 70.552 68.868 0.011 0.000 0.932 322 T HN 0.141 nan 8.240 nan 0.000 0.469 323 V N 3.557 123.251 119.914 -0.366 0.000 2.841 323 V HA 0.605 4.732 4.120 0.012 0.000 0.310 323 V C -1.213 174.533 176.094 -0.579 0.000 1.090 323 V CA -1.071 61.007 62.300 -0.369 0.000 0.930 323 V CB 1.800 33.530 31.823 -0.154 0.000 1.014 323 V HN 0.791 nan 8.190 nan 0.000 0.425 324 F N 2.396 122.424 119.950 0.130 0.000 2.495 324 F HA 0.825 5.359 4.527 0.012 0.000 0.327 324 F C -0.087 175.756 175.800 0.072 0.000 1.103 324 F CA -0.959 57.117 58.000 0.127 0.000 0.949 324 F CB 2.066 41.186 39.000 0.199 0.000 1.142 324 F HN 0.179 nan 8.300 nan 0.000 0.457 325 V N 2.002 122.052 119.914 0.227 0.000 2.735 325 V HA 0.425 4.552 4.120 0.012 0.000 0.310 325 V C -0.514 175.667 176.094 0.146 0.000 1.061 325 V CA -1.182 61.196 62.300 0.130 0.000 0.913 325 V CB 2.019 33.866 31.823 0.039 0.000 1.005 325 V HN 0.662 nan 8.190 nan 0.000 0.428 326 N N 1.635 120.403 118.700 0.113 0.000 2.445 326 N HA 0.182 4.929 4.740 0.012 0.000 0.264 326 N C 0.836 176.395 175.510 0.082 0.000 1.227 326 N CA -0.329 52.784 53.050 0.103 0.000 0.963 326 N CB 0.522 39.057 38.487 0.080 0.000 1.188 326 N HN 0.888 nan 8.380 nan 0.000 0.491 327 D N 0.573 121.021 120.400 0.081 0.000 2.321 327 D HA -0.187 4.460 4.640 0.012 0.000 0.194 327 D C 1.535 177.867 176.300 0.053 0.000 1.013 327 D CA 2.159 56.200 54.000 0.069 0.000 0.863 327 D CB -0.545 40.293 40.800 0.062 0.000 1.011 327 D HN 0.662 nan 8.370 nan 0.000 0.457 328 G N -0.758 108.068 108.800 0.044 0.000 2.920 328 G HA2 0.030 3.997 3.960 0.012 0.000 0.208 328 G HA3 0.030 3.997 3.960 0.012 0.000 0.208 328 G C 0.783 175.700 174.900 0.029 0.000 1.159 328 G CA 0.117 45.238 45.100 0.035 0.000 0.784 328 G HN 0.375 nan 8.290 nan 0.000 0.535 329 E N -0.138 120.080 120.200 0.030 0.000 3.655 329 E HA 0.378 4.735 4.350 0.012 0.000 0.280 329 E C -0.062 176.542 176.600 0.006 0.000 1.425 329 E CA -0.408 56.004 56.400 0.020 0.000 1.341 329 E CB 0.442 30.157 29.700 0.025 0.000 1.349 329 E HN 0.327 nan 8.360 nan 0.000 0.775 330 N N -1.337 117.360 118.700 -0.006 0.000 2.321 330 N HA 0.537 5.284 4.740 0.012 0.000 0.290 330 N C -1.794 173.680 175.510 -0.061 0.000 1.212 330 N CA -0.803 52.230 53.050 -0.029 0.000 0.767 330 N CB 2.303 40.780 38.487 -0.017 0.000 1.494 330 N HN 0.183 nan 8.380 nan 0.000 0.479 331 V N -1.842 118.005 119.914 -0.112 0.000 3.087 331 V HA 0.566 4.693 4.120 0.012 0.000 0.306 331 V C -1.497 174.443 176.094 -0.257 0.000 1.187 331 V CA -0.865 61.333 62.300 -0.170 0.000 0.999 331 V CB 2.214 33.917 31.823 -0.200 0.000 1.049 331 V HN 0.592 nan 8.190 nan 0.000 0.431 332 D N 2.097 122.317 120.400 -0.300 0.000 2.462 332 D HA 0.611 5.258 4.640 0.012 0.000 0.245 332 D C -0.624 175.404 176.300 -0.455 0.000 1.122 332 D CA -0.189 53.550 54.000 -0.436 0.000 0.864 332 D CB 1.443 41.993 40.800 -0.417 0.000 1.098 332 D HN 0.614 nan 8.370 nan 0.000 0.541 333 L N 4.185 125.036 121.223 -0.619 0.000 2.283 333 L HA 0.442 4.789 4.340 0.012 0.000 0.287 333 L C -0.056 176.506 176.870 -0.513 0.000 1.073 333 L CA -0.291 54.082 54.840 -0.777 0.000 0.822 333 L CB 0.224 41.607 42.059 -1.126 0.000 1.186 333 L HN 0.248 nan 8.230 nan 0.000 0.436 334 I N 4.184 124.577 120.570 -0.296 0.000 2.607 334 I HA 0.645 4.822 4.170 0.012 0.000 0.305 334 I C -0.362 175.796 176.117 0.067 0.000 0.995 334 I CA -1.047 60.206 61.300 -0.078 0.000 1.148 334 I CB 2.214 40.193 38.000 -0.035 0.000 1.323 334 I HN 0.354 nan 8.210 nan 0.000 0.461 335 V N 1.071 121.033 119.914 0.080 0.000 2.823 335 V HA 0.491 4.618 4.120 0.012 0.000 0.296 335 V C -0.971 175.197 176.094 0.123 0.000 1.250 335 V CA -0.772 61.611 62.300 0.138 0.000 0.939 335 V CB 1.345 33.230 31.823 0.103 0.000 1.062 335 V HN 0.808 nan 8.190 nan 0.000 0.433 336 E N 3.352 123.676 120.200 0.206 0.000 2.267 336 E HA 0.879 5.236 4.350 0.012 0.000 0.258 336 E C -1.302 175.552 176.600 0.423 0.000 1.074 336 E CA -0.627 55.887 56.400 0.190 0.000 0.915 336 E CB 2.214 31.983 29.700 0.115 0.000 1.186 336 E HN 1.035 nan 8.360 nan 0.000 0.439 337 Y N -2.234 118.218 120.300 0.253 0.000 2.717 337 Y HA 0.328 4.885 4.550 0.012 0.000 0.345 337 Y C -1.664 174.412 175.900 0.294 0.000 1.187 337 Y CA -1.132 57.153 58.100 0.307 0.000 1.128 337 Y CB 0.870 39.435 38.460 0.176 0.000 1.360 337 Y HN 0.412 nan 8.280 nan 0.000 0.467 338 E N 2.010 122.493 120.200 0.472 0.000 2.113 338 E HA 0.792 5.149 4.350 0.012 0.000 0.273 338 E C -1.360 175.348 176.600 0.181 0.000 0.924 338 E CA -0.910 55.678 56.400 0.314 0.000 0.764 338 E CB 1.280 31.248 29.700 0.446 0.000 1.104 338 E HN 0.940 nan 8.360 nan 0.000 0.406 339 A N 4.388 127.307 122.820 0.166 0.000 2.393 339 A HA 0.694 5.021 4.320 0.012 0.000 0.306 339 A C -1.759 175.819 177.584 -0.009 0.000 1.050 339 A CA -0.609 51.404 52.037 -0.042 0.000 0.724 339 A CB 0.859 19.989 19.000 0.217 0.000 1.248 339 A HN 0.555 nan 8.150 nan 0.000 0.424 340 F N 3.666 123.329 119.950 -0.478 0.000 2.630 340 F HA 0.650 5.184 4.527 0.012 0.000 0.325 340 F C -3.024 172.751 175.800 -0.041 0.000 1.184 340 F CA -2.276 55.650 58.000 -0.124 0.000 1.011 340 F CB 2.009 41.074 39.000 0.109 0.000 1.268 340 F HN 0.358 nan 8.300 nan 0.000 0.480 341 P HA 0.043 nan 4.420 nan 0.000 0.273 341 P C -0.901 176.459 177.300 0.100 0.000 1.258 341 P CA -0.141 62.935 63.100 -0.040 0.000 0.802 341 P CB 0.343 31.972 31.700 -0.118 0.000 1.040 342 K N 0.001 120.494 120.400 0.155 0.000 2.436 342 K HA 0.225 4.552 4.320 0.012 0.000 0.275 342 K C -2.534 174.047 176.600 -0.033 0.000 0.999 342 K CA -1.657 54.684 56.287 0.090 0.000 0.980 342 K CB -1.472 31.096 32.500 0.113 0.000 0.919 342 K HN 0.245 nan 8.250 nan 0.000 0.484 343 P HA 0.013 nan 4.420 nan 0.000 0.269 343 P C 0.005 177.245 177.300 -0.100 0.000 1.211 343 P CA 0.233 63.258 63.100 -0.124 0.000 0.781 343 P CB 0.357 31.948 31.700 -0.182 0.000 0.877 344 E N -0.396 119.752 120.200 -0.087 0.000 2.712 344 E HA 0.122 4.479 4.350 0.012 0.000 0.221 344 E C -0.938 175.469 176.600 -0.322 0.000 0.943 344 E CA 0.070 56.379 56.400 -0.151 0.000 1.259 344 E CB 0.231 29.872 29.700 -0.098 0.000 1.167 344 E HN 0.405 nan 8.360 nan 0.000 0.569 345 H N 0.445 119.475 119.070 -0.067 0.000 3.129 345 H HA 0.335 4.898 4.556 0.012 0.000 0.342 345 H C -1.236 174.007 175.328 -0.143 0.000 1.092 345 H CA -0.421 55.581 56.048 -0.077 0.000 1.310 345 H CB 1.407 31.111 29.762 -0.096 0.000 1.932 345 H HN 0.122 nan 8.280 nan 0.000 0.507 346 Q N 2.283 122.081 119.800 -0.003 0.000 2.443 346 Q HA 0.487 4.834 4.340 0.012 0.000 0.258 346 Q C -1.832 174.018 176.000 -0.250 0.000 0.967 346 Q CA -0.939 54.733 55.803 -0.218 0.000 0.951 346 Q CB 2.713 31.402 28.738 -0.080 0.000 1.459 346 Q HN 0.681 nan 8.270 nan 0.000 0.415 347 Q N 1.197 120.638 119.800 -0.599 0.000 2.590 347 Q HA 0.675 5.022 4.340 0.012 0.000 0.295 347 Q C -1.629 173.926 176.000 -0.741 0.000 0.973 347 Q CA -0.941 54.501 55.803 -0.602 0.000 0.768 347 Q CB 1.680 30.261 28.738 -0.262 0.000 1.479 347 Q HN 0.629 nan 8.270 nan 0.000 0.419 348 W N 1.681 122.647 121.300 -0.557 0.000 2.632 348 W HA 0.723 5.390 4.660 0.012 0.000 0.328 348 W C -0.492 175.986 176.519 -0.069 0.000 1.044 348 W CA -0.587 56.547 57.345 -0.353 0.000 1.225 348 W CB 1.649 30.702 29.460 -0.679 0.000 1.396 348 W HN 0.637 nan 8.180 nan 0.000 0.499 349 I N -0.200 120.513 120.570 0.238 0.000 2.647 349 I HA 0.732 4.909 4.170 0.012 0.000 0.295 349 I C -0.346 175.847 176.117 0.126 0.000 1.078 349 I CA -0.852 60.566 61.300 0.197 0.000 1.048 349 I CB 0.977 38.983 38.000 0.011 0.000 1.239 349 I HN 0.628 nan 8.210 nan 0.000 0.421 350 Y N 3.736 124.045 120.300 0.016 0.000 2.583 350 Y HA 0.601 5.158 4.550 0.012 0.000 0.270 350 Y C 1.559 177.285 175.900 -0.291 0.000 1.113 350 Y CA 0.654 58.562 58.100 -0.321 0.000 1.307 350 Y CB 0.090 38.312 38.460 -0.397 0.000 1.369 350 Y HN 0.748 nan 8.280 nan 0.000 0.506 351 M N 1.575 121.039 119.600 -0.227 0.000 2.808 351 M HA 0.582 5.069 4.480 0.012 0.000 0.225 351 M C 0.277 176.477 176.300 -0.167 0.000 1.103 351 M CA -0.282 54.893 55.300 -0.209 0.000 0.982 351 M CB -0.763 31.727 32.600 -0.183 0.000 1.314 351 M HN 0.738 nan 8.290 nan 0.000 0.505 352 N N -0.302 118.304 118.700 -0.157 0.000 2.765 352 N HA -0.162 4.585 4.740 0.012 0.000 0.248 352 N C -0.102 175.347 175.510 -0.101 0.000 1.063 352 N CA 1.772 54.748 53.050 -0.123 0.000 0.862 352 N CB -0.773 37.643 38.487 -0.119 0.000 1.145 352 N HN 1.392 nan 8.380 nan 0.000 0.581 353 R N 0.260 120.696 120.500 -0.107 0.000 2.476 353 R HA 0.593 4.940 4.340 0.012 0.000 0.305 353 R C 0.190 176.447 176.300 -0.071 0.000 0.965 353 R CA 0.235 56.276 56.100 -0.099 0.000 0.867 353 R CB 0.971 31.192 30.300 -0.131 0.000 1.176 353 R HN 0.262 nan 8.270 nan 0.000 0.447 354 T N 0.870 115.416 114.554 -0.014 0.000 2.754 354 T HA 0.691 5.048 4.350 0.012 0.000 0.286 354 T C -0.040 174.728 174.700 0.113 0.000 0.997 354 T CA 0.004 62.169 62.100 0.108 0.000 0.982 354 T CB 0.057 68.969 68.868 0.073 0.000 1.027 354 T HN 0.362 nan 8.240 nan 0.000 0.529 355 F N -0.371 119.603 119.950 0.039 0.000 2.403 355 F HA 0.465 4.999 4.527 0.012 0.000 0.326 355 F C 1.641 177.620 175.800 0.298 0.000 1.099 355 F CA -0.409 57.676 58.000 0.142 0.000 1.036 355 F CB 1.866 40.950 39.000 0.140 0.000 1.336 355 F HN 0.690 nan 8.300 nan 0.000 0.497 356 T N -4.587 110.302 114.554 0.559 0.000 3.328 356 T HA 0.077 4.434 4.350 0.012 0.000 0.297 356 T C -0.089 174.836 174.700 0.375 0.000 0.882 356 T CA 0.102 62.489 62.100 0.478 0.000 0.906 356 T CB -0.316 68.697 68.868 0.241 0.000 1.210 356 T HN 0.573 nan 8.240 nan 0.000 0.631 357 D N 1.137 121.821 120.400 0.474 0.000 2.479 357 D HA 0.353 5.000 4.640 0.012 0.000 0.221 357 D C 1.021 177.485 176.300 0.274 0.000 1.104 357 D CA 0.474 54.655 54.000 0.302 0.000 0.849 357 D CB 0.022 40.966 40.800 0.240 0.000 1.072 357 D HN 0.460 nan 8.370 nan 0.000 0.502 358 K N 0.374 121.020 120.400 0.411 0.000 3.017 358 K HA 0.314 4.641 4.320 0.012 0.000 0.178 358 K C -1.099 175.629 176.600 0.213 0.000 1.103 358 K CA -0.600 55.825 56.287 0.230 0.000 1.084 358 K CB -0.608 32.041 32.500 0.249 0.000 0.711 358 K HN 0.395 nan 8.250 nan 0.000 0.416 359 W N -0.373 120.918 121.300 -0.015 0.000 3.033 359 W HA 0.810 5.477 4.660 0.012 0.000 0.336 359 W C -0.704 175.872 176.519 0.094 0.000 1.173 359 W CA -0.893 56.441 57.345 -0.018 0.000 1.185 359 W CB 0.723 30.112 29.460 -0.118 0.000 1.425 359 W HN 0.139 nan 8.180 nan 0.000 0.536 360 E N 0.876 121.244 120.200 0.281 0.000 2.446 360 E HA 0.443 4.800 4.350 0.012 0.000 0.251 360 E C -1.504 175.284 176.600 0.313 0.000 1.087 360 E CA -0.449 56.046 56.400 0.159 0.000 0.937 360 E CB 1.573 31.460 29.700 0.311 0.000 1.254 360 E HN 0.389 nan 8.360 nan 0.000 0.479 361 D N -0.069 120.506 120.400 0.291 0.000 2.747 361 D HA 0.216 4.863 4.640 0.012 0.000 0.218 361 D C -2.017 174.477 176.300 0.324 0.000 1.230 361 D CA -0.367 53.800 54.000 0.278 0.000 0.774 361 D CB 0.248 41.200 40.800 0.253 0.000 1.667 361 D HN 0.472 nan 8.370 nan 0.000 0.499 362 Y N -1.642 118.758 120.300 0.166 0.000 2.583 362 Y HA 0.604 5.161 4.550 0.012 0.000 0.330 362 Y C -3.129 172.860 175.900 0.149 0.000 1.185 362 Y CA -1.897 56.279 58.100 0.126 0.000 1.107 362 Y CB 0.435 38.939 38.460 0.073 0.000 1.344 362 Y HN 0.129 nan 8.280 nan 0.000 0.463 363 P HA 0.229 nan 4.420 nan 0.000 0.271 363 P C 0.093 177.463 177.300 0.117 0.000 1.218 363 P CA -0.342 62.850 63.100 0.154 0.000 0.780 363 P CB 1.574 33.355 31.700 0.135 0.000 0.901 364 K N 1.751 122.112 120.400 -0.065 0.000 2.007 364 K HA -0.001 4.326 4.320 0.012 0.000 0.206 364 K C 0.443 177.045 176.600 0.002 0.000 1.047 364 K CA 1.105 57.384 56.287 -0.014 0.000 0.937 364 K CB -0.037 32.394 32.500 -0.116 0.000 0.718 364 K HN 0.588 nan 8.250 nan 0.000 0.438 365 S N -0.676 114.989 115.700 -0.059 0.000 2.542 365 S HA 0.316 4.793 4.470 0.012 0.000 0.293 365 S C -0.760 173.818 174.600 -0.037 0.000 1.089 365 S CA -0.949 57.228 58.200 -0.037 0.000 0.961 365 S CB 1.789 64.958 63.200 -0.052 0.000 1.062 365 S HN 0.225 nan 8.310 nan 0.000 0.483 366 E N 1.496 121.687 120.200 -0.015 0.000 2.674 366 E HA 0.289 4.646 4.350 0.012 0.000 0.240 366 E C -0.456 176.135 176.600 -0.014 0.000 1.213 366 E CA -0.409 55.988 56.400 -0.006 0.000 1.357 366 E CB -0.060 29.646 29.700 0.010 0.000 1.467 366 E HN 0.538 nan 8.360 nan 0.000 0.448 367 N N 0.279 118.961 118.700 -0.030 0.000 2.620 367 N HA 0.065 4.812 4.740 0.012 0.000 0.307 367 N C 0.788 176.279 175.510 -0.032 0.000 1.316 367 N CA -0.348 52.683 53.050 -0.031 0.000 0.931 367 N CB 0.383 38.846 38.487 -0.040 0.000 1.116 367 N HN 0.213 nan 8.380 nan 0.000 0.573 368 E N -0.551 119.625 120.200 -0.041 0.000 2.364 368 E HA 0.015 4.372 4.350 0.012 0.000 0.196 368 E C 0.649 177.214 176.600 -0.059 0.000 0.990 368 E CA 0.137 56.511 56.400 -0.045 0.000 0.886 368 E CB 0.116 29.781 29.700 -0.059 0.000 0.866 368 E HN 0.488 nan 8.360 nan 0.000 0.493 369 S N -0.031 115.629 115.700 -0.066 0.000 2.631 369 S HA 0.059 4.536 4.470 0.012 0.000 0.217 369 S C 0.373 174.929 174.600 -0.074 0.000 0.958 369 S CA -0.501 57.655 58.200 -0.073 0.000 0.920 369 S CB -0.362 62.800 63.200 -0.064 0.000 0.776 369 S HN 0.119 nan 8.310 nan 0.000 0.517 370 N N 1.643 120.292 118.700 -0.084 0.000 2.475 370 N HA 0.171 4.918 4.740 0.012 0.000 0.267 370 N C 0.239 175.651 175.510 -0.163 0.000 1.169 370 N CA -0.064 52.898 53.050 -0.147 0.000 0.947 370 N CB 0.583 38.966 38.487 -0.173 0.000 1.061 370 N HN 0.321 nan 8.380 nan 0.000 0.466 371 I N 1.993 122.443 120.570 -0.200 0.000 4.338 371 I HA 0.233 4.410 4.170 0.012 0.000 0.329 371 I C -0.257 175.701 176.117 -0.265 0.000 1.378 371 I CA 0.063 61.316 61.300 -0.078 0.000 1.170 371 I CB 0.036 38.078 38.000 0.070 0.000 1.206 371 I HN 0.476 nan 8.210 nan 0.000 0.432 372 R N 0.637 120.804 120.500 -0.554 0.000 2.393 372 R HA 0.520 4.867 4.340 0.012 0.000 0.310 372 R C -1.766 173.909 176.300 -1.042 0.000 0.968 372 R CA 0.003 55.767 56.100 -0.559 0.000 0.867 372 R CB 0.918 31.060 30.300 -0.263 0.000 1.124 372 R HN -0.034 nan 8.270 nan 0.000 0.450 373 Y N 2.028 122.032 120.300 -0.494 0.000 2.773 373 Y HA 0.717 5.274 4.550 0.012 0.000 0.323 373 Y C -0.660 174.901 175.900 -0.565 0.000 1.183 373 Y CA -0.936 56.819 58.100 -0.574 0.000 1.144 373 Y CB 1.939 39.948 38.460 -0.751 0.000 1.340 373 Y HN 0.341 nan 8.280 nan 0.000 0.531 374 V N -0.371 119.366 119.914 -0.294 0.000 2.950 374 V HA 0.723 4.850 4.120 0.012 0.000 0.295 374 V C -1.686 174.239 176.094 -0.282 0.000 1.297 374 V CA -0.260 61.861 62.300 -0.297 0.000 0.962 374 V CB 1.733 33.281 31.823 -0.458 0.000 1.081 374 V HN 0.761 nan 8.190 nan 0.000 0.432 375 S N 3.893 119.536 115.700 -0.096 0.000 2.536 375 S HA 0.746 5.223 4.470 0.012 0.000 0.287 375 S C -0.989 173.727 174.600 0.194 0.000 1.101 375 S CA -0.547 57.708 58.200 0.091 0.000 0.950 375 S CB 1.889 65.130 63.200 0.070 0.000 1.056 375 S HN 0.928 nan 8.310 nan 0.000 0.481 376 E N 2.422 122.808 120.200 0.311 0.000 2.212 376 E HA 0.431 4.788 4.350 0.012 0.000 0.268 376 E C -1.286 175.319 176.600 0.007 0.000 0.902 376 E CA -0.720 55.750 56.400 0.116 0.000 0.779 376 E CB 2.162 31.941 29.700 0.131 0.000 1.172 376 E HN 0.442 nan 8.360 nan 0.000 0.409 377 L N 4.050 124.911 121.223 -0.604 0.000 2.316 377 L HA 0.322 4.669 4.340 0.012 0.000 0.280 377 L C -0.847 175.708 176.870 -0.525 0.000 1.006 377 L CA -0.554 53.723 54.840 -0.938 0.000 0.836 377 L CB 0.578 41.286 42.059 -2.251 0.000 1.221 377 L HN 0.638 nan 8.230 nan 0.000 0.418 378 H N 6.105 124.984 119.070 -0.319 0.000 2.818 378 H HA 0.193 4.756 4.556 0.012 0.000 0.269 378 H C -0.630 174.603 175.328 -0.158 0.000 1.277 378 H CA -0.967 54.961 56.048 -0.200 0.000 1.290 378 H CB 1.131 30.835 29.762 -0.096 0.000 1.479 378 H HN 0.303 nan 8.280 nan 0.000 0.507 379 L N 3.549 124.689 121.223 -0.138 0.000 2.331 379 L HA 0.145 4.492 4.340 0.012 0.000 0.278 379 L C 0.894 177.744 176.870 -0.034 0.000 1.106 379 L CA 0.002 54.794 54.840 -0.080 0.000 0.824 379 L CB 1.067 43.008 42.059 -0.197 0.000 1.142 379 L HN 0.631 nan 8.230 nan 0.000 0.443 380 T N -0.773 113.792 114.554 0.019 0.000 2.909 380 T HA 0.633 4.990 4.350 0.012 0.000 0.299 380 T C 0.532 175.249 174.700 0.029 0.000 1.073 380 T CA -0.252 61.861 62.100 0.022 0.000 0.999 380 T CB 1.724 70.614 68.868 0.037 0.000 1.098 380 T HN 0.851 nan 8.240 nan 0.000 0.477 381 R N 0.489 121.002 120.500 0.022 0.000 3.847 381 R HA -0.145 4.202 4.340 0.012 0.000 0.304 381 R C 0.643 176.961 176.300 0.030 0.000 1.203 381 R CA 1.418 57.533 56.100 0.025 0.000 0.835 381 R CB -2.873 27.443 30.300 0.027 0.000 1.253 381 R HN 1.615 nan 8.270 nan 0.000 0.516 382 L N -2.739 118.501 121.223 0.028 0.000 2.534 382 L HA 0.651 4.998 4.340 0.012 0.000 0.271 382 L C 0.794 177.689 176.870 0.043 0.000 1.178 382 L CA 0.128 54.992 54.840 0.039 0.000 0.907 382 L CB 0.182 42.261 42.059 0.033 0.000 1.164 382 L HN 0.599 nan 8.230 nan 0.000 0.482 383 K N 2.965 123.393 120.400 0.048 0.000 2.202 383 K HA 0.378 4.705 4.320 0.012 0.000 0.264 383 K C 1.288 177.923 176.600 0.059 0.000 1.010 383 K CA 0.086 56.403 56.287 0.049 0.000 0.940 383 K CB 0.544 33.071 32.500 0.044 0.000 0.983 383 K HN 0.872 nan 8.250 nan 0.000 0.475 384 G N 0.228 109.066 108.800 0.064 0.000 2.659 384 G HA2 -0.286 3.681 3.960 0.012 0.000 0.219 384 G HA3 -0.286 3.681 3.960 0.012 0.000 0.219 384 G C 1.523 176.469 174.900 0.077 0.000 1.105 384 G CA 1.989 47.136 45.100 0.077 0.000 0.727 384 G HN 1.032 nan 8.290 nan 0.000 0.583 385 T N -1.756 112.839 114.554 0.068 0.000 2.937 385 T HA 0.040 4.397 4.350 0.012 0.000 0.260 385 T C 1.839 176.584 174.700 0.075 0.000 1.051 385 T CA 1.089 63.229 62.100 0.066 0.000 1.141 385 T CB -0.086 68.813 68.868 0.052 0.000 0.879 385 T HN 0.235 nan 8.240 nan 0.000 0.459 386 E N 1.922 122.173 120.200 0.084 0.000 2.527 386 E HA 0.234 4.591 4.350 0.012 0.000 0.204 386 E C 1.108 177.804 176.600 0.161 0.000 1.132 386 E CA 0.081 56.557 56.400 0.126 0.000 0.905 386 E CB -0.824 28.959 29.700 0.139 0.000 0.875 386 E HN 0.725 nan 8.360 nan 0.000 0.548 387 G N -0.595 108.271 108.800 0.110 0.000 2.664 387 G HA2 0.432 4.399 3.960 0.012 0.000 0.242 387 G HA3 0.432 4.399 3.960 0.012 0.000 0.242 387 G C 0.398 175.382 174.900 0.140 0.000 1.225 387 G CA 0.043 45.197 45.100 0.091 0.000 0.849 387 G HN 0.359 nan 8.290 nan 0.000 0.581 388 G N -1.755 107.117 108.800 0.120 0.000 2.357 388 G HA2 0.445 4.412 3.960 0.012 0.000 0.289 388 G HA3 0.445 4.412 3.960 0.012 0.000 0.289 388 G C -0.597 174.403 174.900 0.166 0.000 1.302 388 G CA 0.158 45.343 45.100 0.141 0.000 0.936 388 G HN 1.201 nan 8.290 nan 0.000 0.513 389 T N -0.300 114.329 114.554 0.124 0.000 2.771 389 T HA 0.679 5.036 4.350 0.012 0.000 0.281 389 T C -1.301 173.474 174.700 0.125 0.000 0.982 389 T CA -0.351 61.844 62.100 0.159 0.000 0.978 389 T CB 0.406 69.366 68.868 0.154 0.000 0.930 389 T HN 0.504 nan 8.240 nan 0.000 0.447 390 Y N 2.711 123.067 120.300 0.093 0.000 2.352 390 Y HA 0.531 5.088 4.550 0.012 0.000 0.339 390 Y C 0.869 176.923 175.900 0.256 0.000 0.992 390 Y CA -0.795 57.410 58.100 0.175 0.000 1.100 390 Y CB 2.258 40.815 38.460 0.161 0.000 1.192 390 Y HN 0.548 nan 8.280 nan 0.000 0.458 391 T N 4.640 119.389 114.554 0.325 0.000 2.863 391 T HA 0.428 4.785 4.350 0.012 0.000 0.285 391 T C -1.589 173.175 174.700 0.106 0.000 1.009 391 T CA -0.614 61.603 62.100 0.195 0.000 0.989 391 T CB 0.663 69.545 68.868 0.024 0.000 1.004 391 T HN 0.403 nan 8.240 nan 0.000 0.455 392 F N 3.809 123.594 119.950 -0.274 0.000 2.444 392 F HA 0.735 5.269 4.527 0.012 0.000 0.342 392 F C -1.339 174.130 175.800 -0.553 0.000 1.121 392 F CA -0.900 56.618 58.000 -0.804 0.000 0.997 392 F CB 0.623 38.823 39.000 -1.334 0.000 1.130 392 F HN 0.377 nan 8.300 nan 0.000 0.454 393 L N 6.603 126.961 121.223 -1.442 0.000 2.342 393 L HA 0.860 5.207 4.340 0.012 0.000 0.271 393 L C -1.189 174.913 176.870 -1.280 0.000 1.008 393 L CA -1.030 53.174 54.840 -1.059 0.000 0.818 393 L CB 2.118 43.815 42.059 -0.603 0.000 1.296 393 L HN 0.561 nan 8.230 nan 0.000 0.427 394 V N 1.738 121.166 119.914 -0.810 0.000 3.098 394 V HA 0.743 4.870 4.120 0.012 0.000 0.294 394 V C -1.304 174.579 176.094 -0.353 0.000 1.351 394 V CA -0.049 61.897 62.300 -0.590 0.000 0.999 394 V CB 2.616 34.024 31.823 -0.692 0.000 1.104 394 V HN 0.890 nan 8.190 nan 0.000 0.438 395 S N 3.991 119.562 115.700 -0.215 0.000 2.607 395 S HA 0.806 5.283 4.470 0.012 0.000 0.273 395 S C -1.123 173.423 174.600 -0.089 0.000 1.148 395 S CA -0.698 57.415 58.200 -0.145 0.000 0.833 395 S CB 2.217 65.344 63.200 -0.121 0.000 1.130 395 S HN 1.232 nan 8.310 nan 0.000 0.470 396 N N 0.174 118.822 118.700 -0.086 0.000 3.201 396 N HA 0.476 5.223 4.740 0.012 0.000 0.344 396 N C 0.546 176.020 175.510 -0.060 0.000 1.465 396 N CA -0.624 52.383 53.050 -0.073 0.000 0.731 396 N CB -0.395 38.031 38.487 -0.103 0.000 1.677 396 N HN 0.484 nan 8.380 nan 0.000 0.631 397 S N -0.805 114.858 115.700 -0.063 0.000 2.423 397 S HA -0.059 4.418 4.470 0.012 0.000 0.231 397 S C 0.192 174.756 174.600 -0.061 0.000 1.014 397 S CA 1.168 59.337 58.200 -0.051 0.000 0.965 397 S CB -0.269 62.901 63.200 -0.049 0.000 0.785 397 S HN 0.556 nan 8.310 nan 0.000 0.495 398 D N 0.110 120.460 120.400 -0.082 0.000 2.379 398 D HA 0.267 4.914 4.640 0.012 0.000 0.218 398 D C 0.244 176.509 176.300 -0.060 0.000 1.006 398 D CA 0.452 54.409 54.000 -0.071 0.000 0.893 398 D CB 0.462 41.212 40.800 -0.083 0.000 1.019 398 D HN 0.171 nan 8.370 nan 0.000 0.503 399 V N 1.123 120.994 119.914 -0.071 0.000 3.049 399 V HA 0.346 4.473 4.120 0.012 0.000 0.309 399 V C -0.847 175.189 176.094 -0.096 0.000 1.148 399 V CA -1.168 61.091 62.300 -0.069 0.000 0.990 399 V CB 2.681 34.476 31.823 -0.048 0.000 1.039 399 V HN 0.159 nan 8.190 nan 0.000 0.430 400 N N 1.676 120.312 118.700 -0.105 0.000 2.272 400 N HA 0.891 5.638 4.740 0.012 0.000 0.305 400 N C -0.912 174.506 175.510 -0.154 0.000 1.103 400 N CA -0.617 52.347 53.050 -0.144 0.000 0.791 400 N CB 3.038 41.436 38.487 -0.148 0.000 1.356 400 N HN 0.893 nan 8.380 nan 0.000 0.486 401 A N 0.431 123.125 122.820 -0.209 0.000 2.594 401 A HA 0.909 5.236 4.320 0.012 0.000 0.295 401 A C -1.604 175.815 177.584 -0.274 0.000 1.071 401 A CA -0.538 51.377 52.037 -0.203 0.000 0.685 401 A CB 1.768 20.661 19.000 -0.178 0.000 1.285 401 A HN 1.102 nan 8.150 nan 0.000 0.405 402 A N 0.383 123.069 122.820 -0.224 0.000 2.599 402 A HA 0.778 5.105 4.320 0.012 0.000 0.294 402 A C -1.023 176.470 177.584 -0.150 0.000 1.055 402 A CA 0.118 52.011 52.037 -0.239 0.000 0.683 402 A CB 0.622 19.463 19.000 -0.265 0.000 1.278 402 A HN 2.232 nan 8.150 nan 0.000 0.412 403 I N -1.867 118.640 120.570 -0.105 0.000 2.994 403 I HA 0.936 5.113 4.170 0.012 0.000 0.306 403 I C -0.206 175.883 176.117 -0.046 0.000 1.195 403 I CA -1.180 60.063 61.300 -0.094 0.000 1.001 403 I CB 2.294 40.215 38.000 -0.133 0.000 1.244 403 I HN 1.045 nan 8.210 nan 0.000 0.437 404 A N 3.389 126.159 122.820 -0.084 0.000 2.318 404 A HA 0.810 5.137 4.320 0.012 0.000 0.324 404 A C -1.472 176.051 177.584 -0.102 0.000 1.170 404 A CA -0.348 51.689 52.037 0.001 0.000 0.810 404 A CB 0.659 19.670 19.000 0.019 0.000 1.198 404 A HN 0.580 nan 8.150 nan 0.000 0.484 405 F N 2.353 122.360 119.950 0.095 0.000 2.415 405 F HA 0.300 4.834 4.527 0.012 0.000 0.348 405 F C 0.486 176.280 175.800 -0.010 0.000 1.119 405 F CA -0.332 57.692 58.000 0.040 0.000 1.069 405 F CB 1.682 40.717 39.000 0.058 0.000 1.124 405 F HN 0.528 nan 8.300 nan 0.000 0.472 406 N N 3.733 122.437 118.700 0.006 0.000 2.414 406 N HA 0.299 5.046 4.740 0.012 0.000 0.256 406 N C -1.155 174.103 175.510 -0.421 0.000 1.029 406 N CA -0.203 52.712 53.050 -0.224 0.000 0.948 406 N CB 2.107 40.423 38.487 -0.285 0.000 1.102 406 N HN 0.195 nan 8.380 nan 0.000 0.496 407 V N 3.777 123.439 119.914 -0.420 0.000 2.334 407 V HA 0.310 4.437 4.120 0.012 0.000 0.281 407 V C -0.824 174.979 176.094 -0.485 0.000 1.016 407 V CA -0.778 61.282 62.300 -0.399 0.000 0.832 407 V CB -0.277 31.364 31.823 -0.304 0.000 0.999 407 V HN 0.451 nan 8.190 nan 0.000 0.439 408 Y N 3.232 123.347 120.300 -0.308 0.000 2.330 408 Y HA 0.658 5.215 4.550 0.012 0.000 0.336 408 Y C 0.186 175.909 175.900 -0.295 0.000 1.036 408 Y CA -0.793 57.044 58.100 -0.439 0.000 1.125 408 Y CB 1.886 39.851 38.460 -0.824 0.000 1.194 408 Y HN 0.440 nan 8.280 nan 0.000 0.469 409 V N 4.051 123.907 119.914 -0.096 0.000 2.667 409 V HA 0.452 4.579 4.120 0.012 0.000 0.308 409 V C -0.777 175.395 176.094 0.131 0.000 1.048 409 V CA -0.944 61.378 62.300 0.036 0.000 0.928 409 V CB 1.566 33.415 31.823 0.043 0.000 1.004 409 V HN 0.792 nan 8.190 nan 0.000 0.444 410 N N 3.371 122.207 118.700 0.226 0.000 2.458 410 N HA 0.440 5.187 4.740 0.012 0.000 0.270 410 N C -0.356 175.271 175.510 0.194 0.000 1.102 410 N CA 0.172 53.398 53.050 0.293 0.000 0.967 410 N CB 1.420 40.046 38.487 0.232 0.000 1.078 410 N HN 0.836 nan 8.380 nan 0.000 0.471 411 T N -0.801 113.874 114.554 0.202 0.000 2.821 411 T HA 0.557 4.914 4.350 0.012 0.000 0.306 411 T C -1.030 173.739 174.700 0.114 0.000 1.313 411 T CA -0.789 61.393 62.100 0.136 0.000 1.012 411 T CB 0.695 69.637 68.868 0.123 0.000 1.298 411 T HN 0.510 nan 8.240 nan 0.000 0.502 412 K N 3.413 123.862 120.400 0.082 0.000 2.383 412 K HA 0.529 4.856 4.320 0.012 0.000 0.286 412 K C -2.349 174.286 176.600 0.057 0.000 1.051 412 K CA -1.490 54.834 56.287 0.063 0.000 0.974 412 K CB -0.883 31.647 32.500 0.049 0.000 0.968 412 K HN 0.662 nan 8.250 nan 0.000 0.475 413 P HA 0.096 nan 4.420 nan 0.000 0.259 413 P C -0.210 177.105 177.300 0.025 0.000 1.163 413 P CA 0.655 63.774 63.100 0.032 0.000 0.760 413 P CB 0.146 31.848 31.700 0.003 0.000 0.762 414 E N 3.446 123.665 120.200 0.032 0.000 2.133 414 E HA 0.297 4.654 4.350 0.012 0.000 0.274 414 E C -0.292 176.322 176.600 0.024 0.000 0.930 414 E CA -0.984 55.434 56.400 0.029 0.000 0.770 414 E CB 0.933 30.659 29.700 0.043 0.000 1.104 414 E HN 0.527 nan 8.360 nan 0.000 0.403 415 I N 4.518 125.096 120.570 0.013 0.000 2.455 415 I HA 0.061 4.238 4.170 0.012 0.000 0.303 415 I C 1.180 177.333 176.117 0.061 0.000 1.180 415 I CA -0.109 61.204 61.300 0.021 0.000 1.469 415 I CB -0.485 37.511 38.000 -0.006 0.000 1.480 415 I HN 0.818 nan 8.210 nan 0.000 0.669 416 L N 3.972 125.227 121.223 0.053 0.000 2.021 416 L HA -0.145 4.202 4.340 0.012 0.000 0.215 416 L C 1.020 177.923 176.870 0.054 0.000 1.074 416 L CA 1.631 56.502 54.840 0.052 0.000 0.760 416 L CB -0.602 41.483 42.059 0.042 0.000 0.889 416 L HN 0.687 nan 8.230 nan 0.000 0.433 417 T N -1.751 112.842 114.554 0.064 0.000 3.393 417 T HA 0.337 4.694 4.350 0.012 0.000 0.359 417 T C -1.509 173.243 174.700 0.087 0.000 1.380 417 T CA -0.723 61.383 62.100 0.011 0.000 1.132 417 T CB 0.758 69.588 68.868 -0.063 0.000 1.284 417 T HN 0.112 nan 8.240 nan 0.000 0.477 418 Y N 2.101 122.455 120.300 0.089 0.000 2.326 418 Y HA 0.829 5.386 4.550 0.012 0.000 0.337 418 Y C -0.218 175.884 175.900 0.336 0.000 1.023 418 Y CA -1.102 57.122 58.100 0.207 0.000 1.143 418 Y CB 0.388 38.828 38.460 -0.033 0.000 1.183 418 Y HN 0.458 nan 8.280 nan 0.000 0.485 419 D N 1.378 122.026 120.400 0.415 0.000 2.423 419 D HA 0.776 5.423 4.640 0.012 0.000 0.235 419 D C -0.330 176.030 176.300 0.100 0.000 1.011 419 D CA -0.913 53.207 54.000 0.199 0.000 0.963 419 D CB 1.353 42.201 40.800 0.080 0.000 1.349 419 D HN 0.770 nan 8.370 nan 0.000 0.508 420 R N 0.862 121.369 120.500 0.011 0.000 2.655 420 R HA 0.352 4.699 4.340 0.012 0.000 0.261 420 R C -1.033 175.232 176.300 -0.058 0.000 1.624 420 R CA -0.685 55.350 56.100 -0.108 0.000 1.655 420 R CB -0.412 29.816 30.300 -0.119 0.000 1.356 420 R HN 0.386 nan 8.270 nan 0.000 0.684 421 L N 1.299 122.491 121.223 -0.050 0.000 2.410 421 L HA 0.475 4.822 4.340 0.012 0.000 0.273 421 L C -0.173 176.664 176.870 -0.055 0.000 1.144 421 L CA -0.276 54.542 54.840 -0.037 0.000 0.863 421 L CB 1.735 43.777 42.059 -0.027 0.000 1.140 421 L HN 0.255 nan 8.230 nan 0.000 0.463 422 V N 5.646 125.536 119.914 -0.039 0.000 2.311 422 V HA 0.347 4.474 4.120 0.012 0.000 0.275 422 V C 0.965 177.040 176.094 -0.032 0.000 1.022 422 V CA 0.343 62.619 62.300 -0.040 0.000 0.830 422 V CB 0.631 32.442 31.823 -0.021 0.000 1.012 422 V HN 0.906 nan 8.190 nan 0.000 0.452 423 N N 3.073 121.747 118.700 -0.043 0.000 2.238 423 N HA 0.427 5.174 4.740 0.012 0.000 0.222 423 N C 1.453 176.942 175.510 -0.036 0.000 1.133 423 N CA 0.634 53.663 53.050 -0.035 0.000 0.854 423 N CB 0.781 39.243 38.487 -0.042 0.000 1.041 423 N HN 1.326 nan 8.380 nan 0.000 0.510 424 G N -0.524 108.252 108.800 -0.040 0.000 2.157 424 G HA2 -0.175 3.792 3.960 0.012 0.000 0.248 424 G HA3 -0.175 3.792 3.960 0.012 0.000 0.248 424 G C 0.050 174.876 174.900 -0.123 0.000 0.979 424 G CA 0.343 45.419 45.100 -0.040 0.000 0.650 424 G HN 0.488 nan 8.290 nan 0.000 0.529 425 M N 1.051 120.571 119.600 -0.134 0.000 2.227 425 M HA 0.521 5.008 4.480 0.012 0.000 0.349 425 M C 0.643 176.796 176.300 -0.244 0.000 1.443 425 M CA 0.027 55.214 55.300 -0.188 0.000 1.110 425 M CB 0.605 33.122 32.600 -0.139 0.000 1.773 425 M HN 0.179 nan 8.290 nan 0.000 0.463 426 L N 2.907 123.914 121.223 -0.360 0.000 2.307 426 L HA 0.544 4.891 4.340 0.012 0.000 0.282 426 L C 0.030 176.757 176.870 -0.238 0.000 1.051 426 L CA -0.634 53.922 54.840 -0.473 0.000 0.804 426 L CB 1.219 42.860 42.059 -0.696 0.000 1.197 426 L HN 0.600 nan 8.230 nan 0.000 0.431 427 Q N 1.440 121.222 119.800 -0.031 0.000 2.359 427 Q HA 0.651 4.998 4.340 0.012 0.000 0.275 427 Q C -1.760 174.550 176.000 0.518 0.000 1.082 427 Q CA -0.529 55.404 55.803 0.217 0.000 0.849 427 Q CB 2.682 31.491 28.738 0.118 0.000 1.377 427 Q HN 0.721 nan 8.270 nan 0.000 0.452 428 c N 1.836 120.705 118.600 0.448 0.000 2.871 428 c HA 0.606 5.183 4.570 0.012 0.000 0.378 428 c C -1.519 172.678 174.090 0.179 0.000 1.052 428 c CA -0.392 56.141 56.329 0.341 0.000 1.250 428 c CB 1.287 43.943 42.510 0.244 0.000 1.689 428 c HN 0.630 nan 8.230 nan 0.000 0.506 429 V N 4.258 124.245 119.914 0.121 0.000 2.525 429 V HA 0.899 5.026 4.120 0.012 0.000 0.299 429 V C 0.179 176.298 176.094 0.041 0.000 1.034 429 V CA -0.086 62.257 62.300 0.071 0.000 0.863 429 V CB 1.499 33.363 31.823 0.068 0.000 0.999 429 V HN 1.109 nan 8.190 nan 0.000 0.423 430 A N 3.701 126.530 122.820 0.016 0.000 2.485 430 A HA 1.081 5.409 4.320 0.012 0.000 0.292 430 A C -0.578 177.015 177.584 0.015 0.000 1.147 430 A CA -0.284 51.758 52.037 0.007 0.000 0.750 430 A CB 2.136 21.122 19.000 -0.023 0.000 1.331 430 A HN 1.626 nan 8.150 nan 0.000 0.419 431 A N -0.797 122.039 122.820 0.028 0.000 2.515 431 A HA 0.966 5.293 4.320 0.012 0.000 0.298 431 A C -0.060 177.565 177.584 0.068 0.000 1.059 431 A CA 0.092 52.159 52.037 0.051 0.000 0.698 431 A CB 1.459 20.499 19.000 0.068 0.000 1.289 431 A HN 2.613 nan 8.150 nan 0.000 0.404 432 G N -0.664 108.198 108.800 0.103 0.000 2.348 432 G HA2 0.592 4.559 3.960 0.012 0.000 0.296 432 G HA3 0.592 4.559 3.960 0.012 0.000 0.296 432 G C -1.922 173.131 174.900 0.255 0.000 1.258 432 G CA -0.121 45.065 45.100 0.144 0.000 0.868 432 G HN 1.603 nan 8.290 nan 0.000 0.488 433 F N 1.269 121.239 119.950 0.034 0.000 2.654 433 F HA 0.615 5.149 4.527 0.012 0.000 0.314 433 F C -2.298 173.508 175.800 0.010 0.000 1.116 433 F CA -1.212 56.807 58.000 0.031 0.000 1.017 433 F CB 2.655 41.716 39.000 0.103 0.000 1.285 433 F HN 0.452 nan 8.300 nan 0.000 0.448 434 P HA -0.020 nan 4.420 nan 0.000 0.274 434 P C -0.848 176.103 177.300 -0.582 0.000 1.264 434 P CA -0.120 62.209 63.100 -1.285 0.000 0.795 434 P CB 0.404 31.542 31.700 -0.937 0.000 1.064 435 E N 1.152 121.047 120.200 -0.509 0.000 2.708 435 E HA -0.076 4.281 4.350 0.012 0.000 0.260 435 E C -1.832 174.630 176.600 -0.231 0.000 0.937 435 E CA -0.834 55.419 56.400 -0.246 0.000 0.953 435 E CB -0.262 29.314 29.700 -0.207 0.000 0.915 435 E HN 0.227 nan 8.360 nan 0.000 0.487 436 P HA 0.135 nan 4.420 nan 0.000 0.297 436 P C -1.210 175.927 177.300 -0.272 0.000 1.319 436 P CA -0.532 62.443 63.100 -0.209 0.000 0.810 436 P CB 1.496 33.127 31.700 -0.116 0.000 0.947 437 T N 4.499 118.765 114.554 -0.480 0.000 2.837 437 T HA 0.422 4.779 4.350 0.012 0.000 0.285 437 T C 0.396 174.848 174.700 -0.414 0.000 0.984 437 T CA -0.409 61.397 62.100 -0.490 0.000 1.049 437 T CB 0.458 68.925 68.868 -0.669 0.000 0.947 437 T HN 0.213 nan 8.240 nan 0.000 0.472 438 I N 3.586 124.042 120.570 -0.190 0.000 2.328 438 I HA 0.357 4.534 4.170 0.012 0.000 0.287 438 I C -0.300 175.750 176.117 -0.112 0.000 1.012 438 I CA -0.863 60.343 61.300 -0.155 0.000 1.195 438 I CB 0.802 38.706 38.000 -0.159 0.000 1.350 438 I HN 0.509 nan 8.210 nan 0.000 0.464 439 D N 5.677 126.019 120.400 -0.096 0.000 2.168 439 D HA 0.422 5.069 4.640 0.012 0.000 0.246 439 D C -0.704 175.301 176.300 -0.491 0.000 1.050 439 D CA 0.050 53.949 54.000 -0.168 0.000 0.857 439 D CB 1.479 42.239 40.800 -0.067 0.000 1.169 439 D HN 0.254 nan 8.370 nan 0.000 0.453 440 W N 1.349 122.391 121.300 -0.430 0.000 2.578 440 W HA 0.497 5.164 4.660 0.012 0.000 0.346 440 W C -0.615 175.511 176.519 -0.655 0.000 1.075 440 W CA -0.644 56.473 57.345 -0.380 0.000 1.233 440 W CB 0.974 30.334 29.460 -0.167 0.000 1.358 440 W HN 0.197 nan 8.180 nan 0.000 0.574 441 Y N 1.130 121.615 120.300 0.310 0.000 2.433 441 Y HA 0.574 5.132 4.550 0.012 0.000 0.337 441 Y C 0.555 176.570 175.900 0.193 0.000 1.026 441 Y CA -1.619 56.598 58.100 0.195 0.000 1.037 441 Y CB 0.069 38.604 38.460 0.125 0.000 1.245 441 Y HN 0.350 nan 8.280 nan 0.000 0.443 442 F N 0.374 120.498 119.950 0.290 0.000 2.294 442 F HA 0.879 5.413 4.527 0.012 0.000 0.319 442 F C 0.678 176.586 175.800 0.180 0.000 1.107 442 F CA -0.606 57.510 58.000 0.193 0.000 1.094 442 F CB -0.374 38.699 39.000 0.122 0.000 1.508 442 F HN 1.085 nan 8.300 nan 0.000 0.506 455 L N -2.813 118.521 121.223 0.184 0.000 3.028 455 L HA 1.014 5.361 4.340 0.012 0.000 0.244 455 L C -1.753 175.151 176.870 0.056 0.000 0.986 455 L CA 0.354 55.261 54.840 0.111 0.000 1.031 455 L CB 0.344 42.410 42.059 0.012 0.000 1.502 455 L HN 2.312 nan 8.230 nan 0.000 0.414 456 P HA 1.066 nan 4.420 nan 0.000 0.323 456 P C 0.317 177.599 177.300 -0.030 0.000 1.309 456 P CA 1.522 64.608 63.100 -0.024 0.000 0.739 456 P CB 0.922 32.559 31.700 -0.105 0.000 1.454 457 V N -1.901 117.965 119.914 -0.081 0.000 4.876 457 V HA 0.750 4.877 4.120 0.012 0.000 0.280 457 V C 0.422 176.478 176.094 -0.063 0.000 1.427 457 V CA 0.544 62.813 62.300 -0.051 0.000 0.805 457 V CB 0.273 32.066 31.823 -0.051 0.000 1.337 457 V HN 0.933 nan 8.190 nan 0.000 0.439 458 D N -3.113 117.257 120.400 -0.049 0.000 2.559 458 D HA 0.873 5.520 4.640 0.012 0.000 0.250 458 D C -0.368 175.897 176.300 -0.058 0.000 1.135 458 D CA 0.460 54.441 54.000 -0.033 0.000 0.955 458 D CB 1.813 42.631 40.800 0.030 0.000 1.442 458 D HN 2.055 nan 8.370 nan 0.000 0.471 459 V N -2.191 117.697 119.914 -0.045 0.000 3.590 459 V HA 0.718 4.845 4.120 0.012 0.000 0.389 459 V C 0.283 176.366 176.094 -0.019 0.000 1.545 459 V CA 1.763 64.035 62.300 -0.047 0.000 1.448 459 V CB -0.066 31.708 31.823 -0.081 0.000 1.105 459 V HN 1.604 nan 8.190 nan 0.000 0.537 460 Q N -1.274 118.528 119.800 0.004 0.000 2.765 460 Q HA 1.053 5.400 4.340 0.012 0.000 0.343 460 Q C 0.011 176.023 176.000 0.020 0.000 0.744 460 Q CA 0.690 56.502 55.803 0.015 0.000 0.882 460 Q CB 0.717 29.473 28.738 0.030 0.000 1.276 460 Q HN 2.418 nan 8.270 nan 0.000 0.508 461 T N -3.464 111.101 114.554 0.020 0.000 2.649 461 T HA 0.792 5.149 4.350 0.012 0.000 0.263 461 T C 0.395 175.097 174.700 0.004 0.000 2.101 461 T CA 0.559 62.662 62.100 0.006 0.000 0.946 461 T CB -1.360 67.508 68.868 0.000 0.000 2.250 461 T HN 2.374 nan 8.240 nan 0.000 0.410 462 L N -0.874 120.347 121.223 -0.003 0.000 2.456 462 L HA 0.820 5.167 4.340 0.012 0.000 0.246 462 L C 0.954 177.824 176.870 -0.000 0.000 1.238 462 L CA 0.361 55.197 54.840 -0.006 0.000 0.826 462 L CB -0.968 41.085 42.059 -0.010 0.000 1.150 462 L HN 2.321 nan 8.230 nan 0.000 0.514 463 N N -0.330 118.369 118.700 -0.002 0.000 2.732 463 N HA 0.720 5.467 4.740 0.012 0.000 0.247 463 N C 0.009 175.518 175.510 -0.002 0.000 1.305 463 N CA 0.420 53.472 53.050 0.003 0.000 0.762 463 N CB 0.164 38.656 38.487 0.009 0.000 1.361 463 N HN 1.931 nan 8.380 nan 0.000 0.545 467 P HA 0.338 nan 4.420 nan 0.000 0.274 467 P C -2.137 175.239 177.300 0.126 0.000 1.231 467 P CA -0.724 62.567 63.100 0.318 0.000 0.790 467 P CB 0.366 32.280 31.700 0.356 0.000 0.951 468 P HA 0.238 nan 4.420 nan 0.000 0.272 468 P C -1.009 176.425 177.300 0.224 0.000 1.240 468 P CA 0.073 63.297 63.100 0.206 0.000 0.791 468 P CB 0.338 32.123 31.700 0.142 0.000 0.978 469 F N -0.762 119.217 119.950 0.049 0.000 2.444 469 F HA 0.466 5.000 4.527 0.012 0.000 0.342 469 F C 1.403 177.234 175.800 0.051 0.000 1.121 469 F CA 0.445 58.474 58.000 0.047 0.000 0.997 469 F CB 1.338 40.343 39.000 0.009 0.000 1.130 469 F HN 0.684 nan 8.300 nan 0.000 0.454 470 G N 2.439 111.355 108.800 0.193 0.000 2.143 470 G HA2 -0.251 3.716 3.960 0.012 0.000 0.249 470 G HA3 -0.251 3.716 3.960 0.012 0.000 0.249 470 G C -0.071 174.981 174.900 0.253 0.000 0.981 470 G CA -0.363 44.853 45.100 0.195 0.000 0.665 470 G HN 0.533 nan 8.290 nan 0.000 0.528 471 K N -0.336 120.210 120.400 0.244 0.000 2.541 471 K HA 0.554 4.881 4.320 0.012 0.000 0.250 471 K C -0.580 176.143 176.600 0.205 0.000 0.950 471 K CA -0.804 55.633 56.287 0.249 0.000 0.805 471 K CB 2.331 34.939 32.500 0.180 0.000 1.166 471 K HN 0.142 nan 8.250 nan 0.000 0.430 472 L N 4.002 125.363 121.223 0.230 0.000 2.326 472 L HA 0.389 4.736 4.340 0.012 0.000 0.278 472 L C -0.376 176.535 176.870 0.068 0.000 1.092 472 L CA -0.798 54.114 54.840 0.119 0.000 0.810 472 L CB 1.170 43.281 42.059 0.088 0.000 1.153 472 L HN 0.408 nan 8.230 nan 0.000 0.439 473 V N 3.135 123.071 119.914 0.038 0.000 2.427 473 V HA 0.773 4.900 4.120 0.012 0.000 0.286 473 V C 0.031 176.128 176.094 0.005 0.000 1.034 473 V CA -0.578 61.737 62.300 0.025 0.000 0.893 473 V CB 0.991 32.831 31.823 0.028 0.000 0.982 473 V HN 0.634 nan 8.190 nan 0.000 0.452 474 V N 3.041 122.952 119.914 -0.004 0.000 2.612 474 V HA 0.967 5.094 4.120 0.012 0.000 0.301 474 V C 0.213 176.314 176.094 0.012 0.000 1.046 474 V CA -0.251 62.041 62.300 -0.013 0.000 0.946 474 V CB 1.624 33.419 31.823 -0.047 0.000 1.003 474 V HN 1.524 nan 8.190 nan 0.000 0.459 475 Q N 2.618 122.433 119.800 0.025 0.000 2.444 475 Q HA 0.672 5.019 4.340 0.012 0.000 0.251 475 Q C -0.393 175.658 176.000 0.085 0.000 0.939 475 Q CA -0.118 55.719 55.803 0.057 0.000 0.740 475 Q CB 1.075 29.840 28.738 0.045 0.000 1.308 475 Q HN 2.144 nan 8.270 nan 0.000 0.461 476 S N -0.083 115.709 115.700 0.154 0.000 2.568 476 S HA 0.970 5.447 4.470 0.012 0.000 0.302 476 S C -0.198 174.588 174.600 0.309 0.000 1.082 476 S CA -0.502 57.837 58.200 0.232 0.000 1.009 476 S CB 2.161 65.560 63.200 0.332 0.000 1.069 476 S HN 0.714 nan 8.310 nan 0.000 0.500 477 S N -0.073 115.711 115.700 0.140 0.000 2.595 477 S HA 0.917 5.394 4.470 0.012 0.000 0.281 477 S C -0.267 174.097 174.600 -0.393 0.000 1.117 477 S CA -0.245 57.906 58.200 -0.080 0.000 0.873 477 S CB 1.318 64.477 63.200 -0.069 0.000 1.108 477 S HN 1.431 nan 8.310 nan 0.000 0.477 478 I N 0.499 120.688 120.570 -0.634 0.000 3.108 478 I HA 0.745 4.922 4.170 0.012 0.000 0.312 478 I C 0.358 176.226 176.117 -0.416 0.000 1.095 478 I CA -1.015 59.888 61.300 -0.661 0.000 1.000 478 I CB 1.231 38.577 38.000 -1.089 0.000 1.229 478 I HN 0.843 nan 8.210 nan 0.000 0.454 479 D N -0.227 119.983 120.400 -0.316 0.000 2.323 479 D HA 0.081 4.728 4.640 0.012 0.000 0.218 479 D C 1.287 177.471 176.300 -0.195 0.000 0.973 479 D CA 1.590 55.464 54.000 -0.210 0.000 0.890 479 D CB 0.337 41.051 40.800 -0.142 0.000 1.011 479 D HN 1.697 nan 8.370 nan 0.000 0.499 480 S N -1.299 114.265 115.700 -0.227 0.000 2.829 480 S HA -0.254 4.223 4.470 0.012 0.000 0.267 480 S C 0.227 174.798 174.600 -0.048 0.000 1.293 480 S CA 1.033 59.092 58.200 -0.234 0.000 1.375 480 S CB -2.378 60.608 63.200 -0.358 0.000 1.700 480 S HN 0.312 nan 8.310 nan 0.000 0.668 481 S N 2.101 117.786 115.700 -0.025 0.000 4.069 481 S HA 0.632 5.109 4.470 0.012 0.000 0.192 481 S C -0.001 174.621 174.600 0.036 0.000 1.441 481 S CA 0.493 58.713 58.200 0.034 0.000 0.994 481 S CB 0.068 63.271 63.200 0.005 0.000 1.456 481 S HN 1.457 nan 8.310 nan 0.000 0.458 482 A N 0.893 123.759 122.820 0.076 0.000 2.483 482 A HA 0.563 4.890 4.320 0.012 0.000 0.315 482 A C -0.296 177.367 177.584 0.133 0.000 1.027 482 A CA -0.793 51.286 52.037 0.070 0.000 0.996 482 A CB -0.405 18.611 19.000 0.027 0.000 1.288 482 A HN 0.509 nan 8.150 nan 0.000 0.371 483 F N 0.536 120.575 119.950 0.150 0.000 2.123 483 F HA 0.922 5.456 4.527 0.012 0.000 0.257 483 F C 1.562 177.457 175.800 0.158 0.000 0.967 483 F CA 0.125 58.246 58.000 0.202 0.000 1.152 483 F CB -0.657 38.410 39.000 0.112 0.000 1.869 483 F HN 2.431 nan 8.300 nan 0.000 0.562 484 K N -1.327 119.152 120.400 0.132 0.000 3.948 484 K HA 0.419 4.746 4.320 0.012 0.000 0.640 484 K C -0.474 176.193 176.600 0.111 0.000 1.147 484 K CA 1.595 57.939 56.287 0.094 0.000 1.199 484 K CB -2.890 29.653 32.500 0.072 0.000 2.043 484 K HN 3.074 nan 8.250 nan 0.000 0.370 492 K N 4.138 124.217 120.400 -0.535 0.000 2.307 492 K HA 0.809 5.136 4.320 0.012 0.000 0.263 492 K C 0.011 176.528 176.600 -0.138 0.000 0.973 492 K CA -0.021 56.131 56.287 -0.225 0.000 0.846 492 K CB 1.562 34.066 32.500 0.008 0.000 1.100 492 K HN 0.869 nan 8.250 nan 0.000 0.438 493 A N 3.611 126.379 122.820 -0.086 0.000 2.295 493 A HA 0.678 5.005 4.320 0.012 0.000 0.318 493 A C -1.421 176.244 177.584 0.135 0.000 1.134 493 A CA -0.476 51.538 52.037 -0.038 0.000 0.827 493 A CB 0.272 19.222 19.000 -0.084 0.000 1.136 493 A HN 0.827 nan 8.150 nan 0.000 0.493 494 Y N -0.257 119.997 120.300 -0.077 0.000 2.661 494 Y HA 0.568 5.125 4.550 0.012 0.000 0.339 494 Y C -1.014 174.851 175.900 -0.059 0.000 1.186 494 Y CA -1.269 56.799 58.100 -0.054 0.000 1.137 494 Y CB 0.437 38.873 38.460 -0.040 0.000 1.354 494 Y HN 0.921 nan 8.280 nan 0.000 0.469 495 N N -1.027 117.650 118.700 -0.038 0.000 3.316 495 N HA 0.411 5.158 4.740 0.012 0.000 0.300 495 N C 0.124 175.644 175.510 0.017 0.000 1.567 495 N CA -0.273 52.700 53.050 -0.128 0.000 0.821 495 N CB -0.035 38.346 38.487 -0.177 0.000 1.748 495 N HN 0.872 nan 8.380 nan 0.000 0.603 496 D N -1.008 119.365 120.400 -0.045 0.000 2.393 496 D HA -0.005 4.642 4.640 0.012 0.000 0.220 496 D C 1.220 177.526 176.300 0.009 0.000 0.974 496 D CA 2.005 55.995 54.000 -0.017 0.000 0.931 496 D CB -0.260 40.498 40.800 -0.070 0.000 0.889 496 D HN 0.303 nan 8.370 nan 0.000 0.512 497 V N -1.067 118.858 119.914 0.019 0.000 2.840 497 V HA 0.574 4.701 4.120 0.012 0.000 0.234 497 V C 1.564 177.689 176.094 0.050 0.000 1.159 497 V CA 0.876 63.199 62.300 0.039 0.000 1.194 497 V CB 0.810 32.666 31.823 0.054 0.000 0.971 497 V HN 0.665 nan 8.190 nan 0.000 0.494 498 G N 0.310 109.145 108.800 0.059 0.000 2.949 498 G HA2 0.671 4.638 3.960 0.012 0.000 0.285 498 G HA3 0.671 4.638 3.960 0.012 0.000 0.285 498 G C -1.457 173.496 174.900 0.088 0.000 1.395 498 G CA -0.609 44.528 45.100 0.062 0.000 0.901 498 G HN 0.360 nan 8.290 nan 0.000 0.519 499 K N -0.529 119.914 120.400 0.070 0.000 2.581 499 K HA 0.626 4.953 4.320 0.012 0.000 0.249 499 K C -1.513 175.106 176.600 0.033 0.000 0.966 499 K CA -0.611 55.725 56.287 0.082 0.000 0.811 499 K CB 2.034 34.581 32.500 0.079 0.000 1.223 499 K HN 0.464 nan 8.250 nan 0.000 0.438 500 T N 0.860 115.420 114.554 0.010 0.000 2.940 500 T HA 0.614 4.971 4.350 0.012 0.000 0.288 500 T C -0.969 173.674 174.700 -0.096 0.000 1.045 500 T CA -0.412 61.670 62.100 -0.030 0.000 1.018 500 T CB 1.550 70.401 68.868 -0.029 0.000 1.151 500 T HN 0.626 nan 8.240 nan 0.000 0.529 501 S N 0.412 116.019 115.700 -0.155 0.000 2.541 501 S HA 0.817 5.294 4.470 0.012 0.000 0.271 501 S C -1.203 173.108 174.600 -0.483 0.000 1.133 501 S CA -0.676 57.311 58.200 -0.354 0.000 0.876 501 S CB 1.722 64.706 63.200 -0.360 0.000 1.105 501 S HN 1.033 nan 8.310 nan 0.000 0.470 502 A N 1.474 123.873 122.820 -0.703 0.000 2.430 502 A HA 0.920 5.247 4.320 0.012 0.000 0.300 502 A C -2.120 174.882 177.584 -0.970 0.000 1.124 502 A CA -0.606 51.021 52.037 -0.682 0.000 0.766 502 A CB 1.033 19.731 19.000 -0.504 0.000 1.328 502 A HN 0.703 nan 8.150 nan 0.000 0.424 503 Y N -0.572 119.468 120.300 -0.433 0.000 2.442 503 Y HA 0.666 5.223 4.550 0.012 0.000 0.344 503 Y C -0.791 174.871 175.900 -0.396 0.000 0.976 503 Y CA -0.482 57.436 58.100 -0.302 0.000 1.040 503 Y CB 1.919 40.294 38.460 -0.141 0.000 1.228 503 Y HN 0.587 nan 8.280 nan 0.000 0.451 504 F N 1.798 121.877 119.950 0.214 0.000 2.541 504 F HA 0.545 5.079 4.527 0.012 0.000 0.331 504 F C 0.003 175.895 175.800 0.155 0.000 1.057 504 F CA -0.973 57.125 58.000 0.163 0.000 0.975 504 F CB 1.682 40.773 39.000 0.152 0.000 1.246 504 F HN 0.464 nan 8.300 nan 0.000 0.484 505 N N 1.513 120.450 118.700 0.394 0.000 2.405 505 N HA 0.480 5.227 4.740 0.012 0.000 0.274 505 N C -1.766 173.967 175.510 0.371 0.000 1.170 505 N CA -0.342 52.890 53.050 0.304 0.000 0.848 505 N CB 2.413 41.034 38.487 0.224 0.000 1.629 505 N HN 0.676 nan 8.380 nan 0.000 0.481 506 F N -0.195 119.822 119.950 0.112 0.000 2.817 506 F HA 0.864 5.399 4.527 0.012 0.000 0.317 506 F C -1.964 173.868 175.800 0.053 0.000 1.168 506 F CA -1.047 56.997 58.000 0.072 0.000 0.911 506 F CB 1.156 40.185 39.000 0.049 0.000 1.337 506 F HN 0.563 nan 8.300 nan 0.000 0.464 507 A N 0.877 123.451 122.820 -0.411 0.000 2.498 507 A HA 0.842 5.169 4.320 0.012 0.000 0.298 507 A C -1.095 175.982 177.584 -0.845 0.000 1.075 507 A CA -0.240 51.477 52.037 -0.533 0.000 0.714 507 A CB 0.531 19.418 19.000 -0.189 0.000 1.299 507 A HN 1.736 nan 8.150 nan 0.000 0.407 508 F N 0.000 119.584 119.950 -0.610 0.000 2.286 508 F HA 0.000 4.534 4.527 0.012 0.000 0.279 508 F CA 0.000 57.746 58.000 -0.423 0.000 1.383 508 F CB 0.000 38.856 39.000 -0.239 0.000 1.145 508 F HN 0.000 nan 8.300 nan 0.000 0.574