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 1xti_1_A DATA FIRST_RESID 46 DATA SEQUENCE GFRDFLLKPE LLRAIVDCGF EHPSEVQHEC IPQAILGMDV LCQAKSGMGK DATA SEQUENCE TAVFVLATLQ QLEPVTGQVS VLVMCHTREL AFQISKEYER FSKYMPNVKV DATA SEQUENCE AVFFGGLSIK KDEEVLKKNC PHIVVGTPGR ILALARNKSL NLKHIKHFIL DATA SEQUENCE DECDKMLEQL DMRRDVQEIF RMTPHEKQVM MFSATLSKEI RPVCRKFMQD DATA SEQUENCE PMEIFVDDET KLTLHGLQQY YVKLKDNEKN RKLFDLLDVL EFNQVVIFVK DATA SEQUENCE SVQRCIALAQ LLVEQNFPAI AIHRGMPQEE RLSRYQQFKD FQRRILVATN DATA SEQUENCE LFGRGMDIER VNIAFNYDMP EDSDTYLHRV ARAGRFGTKG LAITFVSDEN DATA SEQUENCE DAKILNDVQD RFEVNISELP DEIDISSYIE Q 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 4.274 3.960 0.523 0.000 0.244 46 G C 0.000 174.664 174.900 -0.394 0.000 0.946 46 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 47 F N -0.086 119.776 119.950 -0.148 0.000 2.502 47 F HA 0.161 4.998 4.527 0.517 0.000 0.298 47 F C 2.734 178.480 175.800 -0.089 0.000 1.111 47 F CA 0.697 58.622 58.000 -0.124 0.000 1.445 47 F CB 0.245 39.302 39.000 0.095 0.000 1.081 47 F HN 0.394 nan 8.300 nan 0.000 0.558 48 R N 0.554 121.096 120.500 0.070 0.000 2.115 48 R HA -0.132 4.522 4.340 0.523 0.000 0.230 48 R C 1.307 177.600 176.300 -0.012 0.000 1.111 48 R CA 1.383 57.514 56.100 0.051 0.000 0.976 48 R CB -0.280 30.044 30.300 0.039 0.000 0.870 48 R HN 0.206 nan 8.270 nan 0.000 0.445 49 D N -0.289 120.024 120.400 -0.146 0.000 2.350 49 D HA -0.140 4.814 4.640 0.523 0.000 0.216 49 D C 1.191 177.454 176.300 -0.061 0.000 0.968 49 D CA 0.849 54.761 54.000 -0.147 0.000 0.894 49 D CB -0.109 40.550 40.800 -0.235 0.000 0.909 49 D HN 0.323 nan 8.370 nan 0.000 0.520 50 F N 0.377 120.335 119.950 0.013 0.000 2.748 50 F HA 0.082 4.930 4.527 0.534 0.000 0.299 50 F C 0.943 176.752 175.800 0.015 0.000 1.154 50 F CA -0.238 57.764 58.000 0.004 0.000 1.446 50 F CB 0.033 39.032 39.000 -0.002 0.000 1.112 50 F HN -0.217 nan 8.300 nan 0.000 0.584 51 L N 1.117 122.447 121.223 0.177 0.000 3.677 51 L HA -0.258 4.396 4.340 0.523 0.000 0.464 51 L C -0.522 176.411 176.870 0.105 0.000 1.278 51 L CA -0.082 54.824 54.840 0.111 0.000 0.806 51 L CB -2.110 40.001 42.059 0.087 0.000 1.610 51 L HN 0.151 nan 8.230 nan 0.000 0.867 52 L N 0.034 121.328 121.223 0.118 0.000 2.416 52 L HA 0.403 5.057 4.340 0.523 0.000 0.262 52 L C 1.055 177.957 176.870 0.054 0.000 1.093 52 L CA -0.739 54.149 54.840 0.080 0.000 0.801 52 L CB 0.830 42.941 42.059 0.087 0.000 1.191 52 L HN 0.133 nan 8.230 nan 0.000 0.459 53 K N 1.632 122.053 120.400 0.036 0.000 2.527 53 K HA -0.027 4.607 4.320 0.523 0.000 0.278 53 K C -1.680 174.938 176.600 0.029 0.000 0.981 53 K CA -1.003 55.302 56.287 0.030 0.000 1.009 53 K CB 0.311 32.827 32.500 0.027 0.000 0.895 53 K HN 0.275 nan 8.250 nan 0.000 0.493 54 P HA -0.275 nan 4.420 nan 0.000 0.215 54 P C 0.922 178.216 177.300 -0.010 0.000 1.163 54 P CA 1.478 64.578 63.100 -0.001 0.000 0.894 54 P CB 0.138 31.831 31.700 -0.012 0.000 0.791 55 E N -0.716 119.491 120.200 0.012 0.000 2.265 55 E HA -0.152 4.512 4.350 0.523 0.000 0.196 55 E C 1.932 178.614 176.600 0.137 0.000 0.996 55 E CA 0.942 57.375 56.400 0.055 0.000 0.832 55 E CB -1.238 28.533 29.700 0.118 0.000 0.756 55 E HN 0.231 nan 8.360 nan 0.000 0.491 56 L N 0.560 121.835 121.223 0.088 0.000 2.068 56 L HA 0.001 4.655 4.340 0.523 0.000 0.204 56 L C 2.346 179.256 176.870 0.065 0.000 1.076 56 L CA 0.921 55.808 54.840 0.079 0.000 0.753 56 L CB -0.651 41.419 42.059 0.017 0.000 0.910 56 L HN 0.139 nan 8.230 nan 0.000 0.439 57 L N -0.443 120.807 121.223 0.045 0.000 2.083 57 L HA -0.173 4.481 4.340 0.523 0.000 0.209 57 L C 2.627 179.524 176.870 0.045 0.000 1.083 57 L CA 1.595 56.461 54.840 0.044 0.000 0.752 57 L CB -0.552 41.537 42.059 0.050 0.000 0.899 57 L HN 0.208 nan 8.230 nan 0.000 0.433 58 R N -0.650 119.860 120.500 0.017 0.000 2.073 58 R HA -0.118 4.536 4.340 0.523 0.000 0.234 58 R C 2.279 178.687 176.300 0.180 0.000 1.134 58 R CA 1.444 57.510 56.100 -0.057 0.000 0.952 58 R CB -0.742 29.303 30.300 -0.426 0.000 0.850 58 R HN 0.493 nan 8.270 nan 0.000 0.433 59 A N 1.040 124.093 122.820 0.388 0.000 1.930 59 A HA -0.107 4.527 4.320 0.523 0.000 0.217 59 A C 2.158 179.918 177.584 0.294 0.000 1.175 59 A CA 1.104 53.389 52.037 0.414 0.000 0.627 59 A CB -0.474 18.753 19.000 0.378 0.000 0.815 59 A HN 0.191 nan 8.150 nan 0.000 0.443 60 I N -0.304 120.419 120.570 0.254 0.000 2.208 60 I HA -0.228 4.256 4.170 0.523 0.000 0.245 60 I C 2.272 178.432 176.117 0.071 0.000 1.097 60 I CA 1.240 62.665 61.300 0.208 0.000 1.363 60 I CB -0.334 37.589 38.000 -0.128 0.000 1.051 60 I HN 0.153 nan 8.210 nan 0.000 0.413 61 V N 0.740 120.682 119.914 0.047 0.000 2.490 61 V HA -0.279 4.155 4.120 0.523 0.000 0.250 61 V C 1.795 177.869 176.094 -0.034 0.000 1.061 61 V CA 1.985 64.290 62.300 0.009 0.000 1.064 61 V CB -0.739 31.096 31.823 0.020 0.000 0.670 61 V HN 0.389 nan 8.190 nan 0.000 0.461 62 D N -0.834 119.572 120.400 0.010 0.000 2.224 62 D HA -0.112 4.842 4.640 0.523 0.000 0.205 62 D C 2.054 178.267 176.300 -0.146 0.000 0.965 62 D CA 1.228 55.217 54.000 -0.018 0.000 0.852 62 D CB -0.304 40.543 40.800 0.079 0.000 0.947 62 D HN 0.438 nan 8.370 nan 0.000 0.494 63 C N -0.903 118.244 119.300 -0.256 0.000 2.466 63 C HA 0.374 5.148 4.460 0.523 0.000 0.278 63 C C 2.072 176.656 174.990 -0.676 0.000 1.288 63 C CA 0.935 59.647 59.018 -0.511 0.000 1.722 63 C CB -0.652 26.666 27.740 -0.703 0.000 2.017 63 C HN 0.590 nan 8.230 nan 0.000 0.488 64 G N 0.141 108.521 108.800 -0.701 0.000 3.145 64 G HA2 -0.064 4.210 3.960 0.523 0.000 0.195 64 G HA3 -0.064 4.210 3.960 0.523 0.000 0.195 64 G C 0.013 174.696 174.900 -0.362 0.000 2.278 64 G CA -0.118 44.688 45.100 -0.491 0.000 1.441 64 G HN 0.419 nan 8.290 nan 0.000 0.452 65 F N 2.761 122.723 119.950 0.021 0.000 2.604 65 F HA 0.475 5.321 4.527 0.532 0.000 0.390 65 F C 1.098 176.997 175.800 0.164 0.000 1.053 65 F CA 0.712 58.771 58.000 0.099 0.000 1.256 65 F CB 0.112 39.209 39.000 0.162 0.000 0.996 65 F HN 0.381 nan 8.300 nan 0.000 0.564 66 E N 0.589 121.020 120.200 0.385 0.000 2.490 66 E HA 0.103 4.767 4.350 0.523 0.000 0.209 66 E C -0.403 176.478 176.600 0.470 0.000 0.971 66 E CA -0.076 56.528 56.400 0.339 0.000 0.988 66 E CB 0.287 30.034 29.700 0.078 0.000 1.029 66 E HN 0.728 nan 8.360 nan 0.000 0.496 67 H N 1.197 120.455 119.070 0.313 0.000 2.589 67 H HA 0.266 5.136 4.556 0.523 0.000 0.335 67 H C -2.434 172.895 175.328 0.002 0.000 1.019 67 H CA -2.434 53.681 56.048 0.111 0.000 1.213 67 H CB 1.842 31.656 29.762 0.085 0.000 1.472 67 H HN -0.072 nan 8.280 nan 0.000 0.508 68 P HA -0.045 nan 4.420 nan 0.000 0.269 68 P C -0.360 176.821 177.300 -0.199 0.000 1.209 68 P CA -0.196 62.544 63.100 -0.601 0.000 0.776 68 P CB 0.832 31.857 31.700 -1.124 0.000 0.876 69 S N 0.535 116.167 115.700 -0.114 0.000 2.655 69 S HA 0.168 4.952 4.470 0.523 0.000 0.265 69 S C 1.237 175.870 174.600 0.055 0.000 1.240 69 S CA -0.260 57.945 58.200 0.009 0.000 0.986 69 S CB 0.827 64.036 63.200 0.015 0.000 0.985 69 S HN 0.387 nan 8.310 nan 0.000 0.562 70 E N 0.133 120.399 120.200 0.111 0.000 2.106 70 E HA -0.098 4.566 4.350 0.523 0.000 0.192 70 E C 1.746 178.412 176.600 0.109 0.000 0.984 70 E CA 1.297 57.787 56.400 0.150 0.000 0.806 70 E CB -0.715 29.046 29.700 0.101 0.000 0.750 70 E HN 0.516 nan 8.360 nan 0.000 0.458 71 V N 0.265 120.219 119.914 0.066 0.000 2.594 71 V HA -0.279 4.155 4.120 0.523 0.000 0.253 71 V C 1.850 177.955 176.094 0.019 0.000 1.069 71 V CA 2.173 64.508 62.300 0.059 0.000 1.082 71 V CB -0.238 31.627 31.823 0.069 0.000 0.680 71 V HN 0.351 nan 8.190 nan 0.000 0.469 72 Q N -1.423 118.350 119.800 -0.045 0.000 2.083 72 Q HA -0.136 4.518 4.340 0.523 0.000 0.198 72 Q C 2.209 178.125 176.000 -0.140 0.000 0.969 72 Q CA 1.571 57.273 55.803 -0.168 0.000 0.838 72 Q CB -0.172 28.430 28.738 -0.227 0.000 0.900 72 Q HN 0.718 nan 8.270 nan 0.000 0.436 73 H N 0.468 119.601 119.070 0.104 0.000 2.423 73 H HA -0.047 4.824 4.556 0.524 0.000 0.297 73 H C 1.837 177.214 175.328 0.083 0.000 1.075 73 H CA 1.003 57.161 56.048 0.184 0.000 1.342 73 H CB 0.397 30.206 29.762 0.080 0.000 1.395 73 H HN 0.254 nan 8.280 nan 0.000 0.530 74 E N -0.151 120.137 120.200 0.145 0.000 2.107 74 E HA -0.078 4.586 4.350 0.523 0.000 0.191 74 E C 2.384 179.001 176.600 0.028 0.000 0.982 74 E CA 0.563 57.010 56.400 0.078 0.000 0.809 74 E CB 0.002 29.739 29.700 0.061 0.000 0.756 74 E HN 0.386 nan 8.360 nan 0.000 0.459 75 C N -0.042 119.256 119.300 -0.003 0.000 2.520 75 C HA 0.216 4.989 4.460 0.523 0.000 0.291 75 C C 2.689 177.630 174.990 -0.081 0.000 1.364 75 C CA -0.451 58.557 59.018 -0.017 0.000 1.781 75 C CB -0.729 27.051 27.740 0.065 0.000 2.171 75 C HN 0.308 nan 8.230 nan 0.000 0.516 76 I N 2.162 122.592 120.570 -0.234 0.000 2.113 76 I HA -0.210 4.274 4.170 0.523 0.000 0.242 76 I C -0.585 175.385 176.117 -0.246 0.000 1.064 76 I CA 2.057 63.123 61.300 -0.390 0.000 1.320 76 I CB -1.750 35.651 38.000 -0.998 0.000 1.028 76 I HN 0.227 nan 8.210 nan 0.000 0.406 77 P HA -0.200 nan 4.420 nan 0.000 0.215 77 P C 1.491 178.790 177.300 -0.001 0.000 1.163 77 P CA 1.439 64.535 63.100 -0.006 0.000 0.894 77 P CB -0.048 31.702 31.700 0.083 0.000 0.791 78 Q N -1.462 118.338 119.800 -0.000 0.000 2.378 78 Q HA 0.076 4.730 4.340 0.523 0.000 0.205 78 Q C 2.075 178.084 176.000 0.014 0.000 0.954 78 Q CA 1.138 56.947 55.803 0.011 0.000 0.901 78 Q CB -0.877 27.867 28.738 0.010 0.000 0.981 78 Q HN 0.190 nan 8.270 nan 0.000 0.483 79 A N 1.297 124.117 122.820 0.000 0.000 1.968 79 A HA -0.089 4.545 4.320 0.523 0.000 0.217 79 A C 1.977 179.579 177.584 0.030 0.000 1.169 79 A CA 1.017 53.071 52.037 0.028 0.000 0.638 79 A CB -0.609 18.412 19.000 0.035 0.000 0.812 79 A HN 0.478 nan 8.150 nan 0.000 0.446 80 I N -3.713 116.855 120.570 -0.003 0.000 3.291 80 I HA 0.073 4.557 4.170 0.523 0.000 0.279 80 I C 1.290 177.430 176.117 0.039 0.000 1.294 80 I CA 0.697 62.001 61.300 0.007 0.000 1.428 80 I CB -0.038 37.953 38.000 -0.014 0.000 1.070 80 I HN 0.050 nan 8.210 nan 0.000 0.478 81 L N 2.040 123.288 121.223 0.042 0.000 2.591 81 L HA 0.385 5.039 4.340 0.523 0.000 0.228 81 L C 1.662 178.572 176.870 0.065 0.000 1.133 81 L CA 1.157 56.027 54.840 0.049 0.000 0.880 81 L CB -0.387 41.696 42.059 0.039 0.000 1.033 81 L HN 0.586 nan 8.230 nan 0.000 0.450 82 G N -1.112 107.741 108.800 0.088 0.000 2.143 82 G HA2 -0.294 3.980 3.960 0.523 0.000 0.249 82 G HA3 -0.294 3.980 3.960 0.523 0.000 0.249 82 G C 0.536 175.488 174.900 0.087 0.000 0.981 82 G CA 0.088 45.258 45.100 0.117 0.000 0.665 82 G HN 0.217 nan 8.290 nan 0.000 0.528 83 M N 0.799 120.439 119.600 0.066 0.000 2.233 83 M HA 0.241 5.035 4.480 0.523 0.000 0.350 83 M C 0.045 176.373 176.300 0.047 0.000 1.176 83 M CA -0.182 55.145 55.300 0.047 0.000 1.150 83 M CB 0.293 32.910 32.600 0.029 0.000 1.530 83 M HN 0.049 nan 8.290 nan 0.000 0.459 84 D N 1.889 122.310 120.400 0.036 0.000 2.382 84 D HA 0.329 5.283 4.640 0.523 0.000 0.245 84 D C -0.871 175.420 176.300 -0.016 0.000 1.120 84 D CA 0.227 54.245 54.000 0.030 0.000 0.890 84 D CB 0.915 41.736 40.800 0.035 0.000 1.201 84 D HN 0.157 nan 8.370 nan 0.000 0.433 85 V N 2.753 122.632 119.914 -0.059 0.000 2.760 85 V HA 0.335 4.769 4.120 0.523 0.000 0.309 85 V C -0.917 175.016 176.094 -0.267 0.000 1.077 85 V CA -0.945 61.259 62.300 -0.161 0.000 0.910 85 V CB 2.095 33.804 31.823 -0.190 0.000 1.008 85 V HN 0.295 nan 8.190 nan 0.000 0.424 86 L N 5.518 126.571 121.223 -0.285 0.000 2.318 86 L HA 0.747 5.401 4.340 0.523 0.000 0.277 86 L C -0.751 175.850 176.870 -0.449 0.000 1.008 86 L CA -0.063 54.588 54.840 -0.316 0.000 0.846 86 L CB 1.010 42.948 42.059 -0.201 0.000 1.220 86 L HN 0.840 nan 8.230 nan 0.000 0.423 87 C N 5.591 124.582 119.300 -0.514 0.000 2.364 87 C HA 0.538 5.312 4.460 0.523 0.000 0.324 87 C C -0.398 174.484 174.990 -0.180 0.000 1.234 87 C CA -0.499 58.269 59.018 -0.417 0.000 1.417 87 C CB 1.026 28.522 27.740 -0.408 0.000 2.101 87 C HN 0.913 nan 8.230 nan 0.000 0.466 88 Q N 4.579 124.286 119.800 -0.154 0.000 2.398 88 Q HA 0.587 5.241 4.340 0.523 0.000 0.251 88 Q C 0.163 176.227 176.000 0.107 0.000 0.999 88 Q CA -0.088 55.750 55.803 0.059 0.000 0.874 88 Q CB 1.356 30.227 28.738 0.221 0.000 1.215 88 Q HN 0.924 nan 8.270 nan 0.000 0.470 89 A N 4.213 127.117 122.820 0.140 0.000 2.431 89 A HA 0.163 4.797 4.320 0.523 0.000 0.239 89 A C 0.160 177.816 177.584 0.120 0.000 1.230 89 A CA -0.259 51.860 52.037 0.137 0.000 0.928 89 A CB 0.395 19.492 19.000 0.163 0.000 1.006 89 A HN 0.739 nan 8.150 nan 0.000 0.520 90 K N 0.512 120.982 120.400 0.116 0.000 3.777 90 K HA -0.175 4.459 4.320 0.523 0.000 0.276 90 K C 0.144 176.799 176.600 0.093 0.000 0.877 90 K CA 1.163 57.509 56.287 0.098 0.000 0.724 90 K CB -1.678 30.878 32.500 0.093 0.000 1.589 90 K HN 0.730 nan 8.250 nan 0.000 0.444 91 S N -2.696 113.059 115.700 0.090 0.000 3.330 91 S HA 0.493 5.277 4.470 0.523 0.000 0.287 91 S C 0.076 174.719 174.600 0.072 0.000 1.235 91 S CA 0.471 58.720 58.200 0.082 0.000 1.604 91 S CB 0.330 63.581 63.200 0.085 0.000 1.420 91 S HN 0.648 nan 8.310 nan 0.000 0.341 92 G N 1.442 110.279 108.800 0.062 0.000 4.406 92 G HA2 0.168 4.442 3.960 0.523 0.000 0.212 92 G HA3 0.168 4.442 3.960 0.523 0.000 0.212 92 G C 0.247 175.165 174.900 0.030 0.000 0.941 92 G CA 0.283 45.407 45.100 0.039 0.000 0.821 92 G HN 0.891 nan 8.290 nan 0.000 0.429 93 M N 0.591 120.219 119.600 0.048 0.000 3.460 93 M HA 0.429 5.222 4.480 0.523 0.000 0.205 93 M C 1.279 177.581 176.300 0.003 0.000 1.697 93 M CA 0.928 56.258 55.300 0.050 0.000 1.744 93 M CB -0.694 31.945 32.600 0.066 0.000 1.286 93 M HN 0.711 nan 8.290 nan 0.000 0.523 94 G N 1.730 110.511 108.800 -0.031 0.000 2.168 94 G HA2 -0.332 3.942 3.960 0.523 0.000 0.257 94 G HA3 -0.332 3.942 3.960 0.523 0.000 0.257 94 G C 0.818 175.619 174.900 -0.164 0.000 0.997 94 G CA 0.781 45.815 45.100 -0.110 0.000 0.708 94 G HN 0.783 nan 8.290 nan 0.000 0.520 95 K N 0.017 120.331 120.400 -0.144 0.000 2.025 95 K HA -0.107 4.527 4.320 0.523 0.000 0.207 95 K C 2.885 179.196 176.600 -0.481 0.000 1.049 95 K CA 2.134 58.300 56.287 -0.202 0.000 0.933 95 K CB -0.405 32.046 32.500 -0.080 0.000 0.714 95 K HN 0.554 nan 8.250 nan 0.000 0.438 96 T N -1.340 112.912 114.554 -0.504 0.000 2.867 96 T HA -0.023 4.641 4.350 0.523 0.000 0.268 96 T C 2.003 175.989 174.700 -1.190 0.000 1.057 96 T CA 0.987 62.460 62.100 -1.046 0.000 1.136 96 T CB -0.339 68.191 68.868 -0.563 0.000 0.874 96 T HN 0.244 nan 8.240 nan 0.000 0.466 97 A N 1.035 123.489 122.820 -0.611 0.000 2.070 97 A HA 0.116 4.750 4.320 0.523 0.000 0.220 97 A C 2.538 179.801 177.584 -0.535 0.000 1.159 97 A CA 1.225 52.983 52.037 -0.465 0.000 0.656 97 A CB -0.995 17.842 19.000 -0.271 0.000 0.800 97 A HN 0.432 nan 8.150 nan 0.000 0.453 98 V N -0.262 119.339 119.914 -0.522 0.000 2.237 98 V HA -0.292 4.142 4.120 0.523 0.000 0.245 98 V C 2.393 178.335 176.094 -0.254 0.000 1.046 98 V CA 2.381 64.479 62.300 -0.338 0.000 1.007 98 V CB -1.179 30.544 31.823 -0.167 0.000 0.638 98 V HN 0.810 nan 8.190 nan 0.000 0.445 99 F N -0.721 119.072 119.950 -0.262 0.000 2.456 99 F HA 0.103 4.939 4.527 0.515 0.000 0.298 99 F C 2.034 177.734 175.800 -0.167 0.000 1.104 99 F CA 0.596 58.519 58.000 -0.128 0.000 1.435 99 F CB -1.459 37.503 39.000 -0.063 0.000 1.078 99 F HN -0.058 nan 8.300 nan 0.000 0.546 100 V N 1.411 121.009 119.914 -0.526 0.000 2.323 100 V HA -0.227 4.207 4.120 0.523 0.000 0.244 100 V C 2.541 178.436 176.094 -0.332 0.000 1.041 100 V CA 1.754 63.684 62.300 -0.616 0.000 1.025 100 V CB -0.579 30.713 31.823 -0.884 0.000 0.656 100 V HN 0.427 nan 8.190 nan 0.000 0.451 101 L N 0.034 121.026 121.223 -0.384 0.000 2.056 101 L HA -0.106 4.548 4.340 0.523 0.000 0.207 101 L C 2.751 179.508 176.870 -0.189 0.000 1.078 101 L CA 1.512 56.145 54.840 -0.345 0.000 0.749 101 L CB -0.837 40.947 42.059 -0.459 0.000 0.901 101 L HN 0.341 nan 8.230 nan 0.000 0.433 102 A N 0.405 123.133 122.820 -0.155 0.000 1.883 102 A HA -0.240 4.394 4.320 0.523 0.000 0.217 102 A C 2.461 179.989 177.584 -0.093 0.000 1.186 102 A CA 2.503 54.486 52.037 -0.090 0.000 0.624 102 A CB -1.069 17.916 19.000 -0.026 0.000 0.822 102 A HN 0.535 nan 8.150 nan 0.000 0.444 103 T N -1.610 112.903 114.554 -0.069 0.000 2.857 103 T HA -0.014 4.650 4.350 0.523 0.000 0.266 103 T C 1.861 176.504 174.700 -0.095 0.000 1.048 103 T CA 1.292 63.282 62.100 -0.182 0.000 1.139 103 T CB -0.542 68.343 68.868 0.028 0.000 0.874 103 T HN 0.278 nan 8.240 nan 0.000 0.455 104 L N 0.780 122.018 121.223 0.026 0.000 2.046 104 L HA -0.102 4.552 4.340 0.523 0.000 0.208 104 L C 3.143 180.010 176.870 -0.006 0.000 1.077 104 L CA 1.647 56.515 54.840 0.047 0.000 0.747 104 L CB -0.646 41.457 42.059 0.074 0.000 0.896 104 L HN 0.327 nan 8.230 nan 0.000 0.432 105 Q N 0.523 120.302 119.800 -0.035 0.000 2.096 105 Q HA -0.259 4.395 4.340 0.523 0.000 0.204 105 Q C 2.011 178.005 176.000 -0.011 0.000 0.982 105 Q CA 1.848 57.637 55.803 -0.023 0.000 0.850 105 Q CB -0.085 28.633 28.738 -0.034 0.000 0.901 105 Q HN 0.503 nan 8.270 nan 0.000 0.422 106 Q N -0.627 119.153 119.800 -0.034 0.000 2.424 106 Q HA 0.132 4.786 4.340 0.523 0.000 0.204 106 Q C -0.278 175.750 176.000 0.048 0.000 0.933 106 Q CA -0.360 55.452 55.803 0.015 0.000 0.929 106 Q CB 0.208 28.971 28.738 0.042 0.000 1.037 106 Q HN 0.263 nan 8.270 nan 0.000 0.511 107 L N 2.464 123.688 121.223 0.002 0.000 2.601 107 L HA -0.083 4.571 4.340 0.523 0.000 0.277 107 L C -0.397 176.484 176.870 0.018 0.000 1.219 107 L CA 1.174 56.031 54.840 0.028 0.000 0.915 107 L CB 0.311 42.368 42.059 -0.003 0.000 1.160 107 L HN 0.040 nan 8.230 nan 0.000 0.494 108 E N 6.588 126.808 120.200 0.034 0.000 2.546 108 E HA 0.286 4.950 4.350 0.523 0.000 0.227 108 E C -2.235 174.349 176.600 -0.026 0.000 1.009 108 E CA -1.796 54.608 56.400 0.006 0.000 0.813 108 E CB 0.326 30.045 29.700 0.032 0.000 1.269 108 E HN 0.543 nan 8.360 nan 0.000 0.432 109 P HA -0.075 nan 4.420 nan 0.000 0.260 109 P C -0.858 176.406 177.300 -0.060 0.000 1.172 109 P CA 0.178 63.127 63.100 -0.253 0.000 0.760 109 P CB 0.567 31.940 31.700 -0.544 0.000 0.773 110 V N 3.982 123.956 119.914 0.100 0.000 2.443 110 V HA 0.163 4.597 4.120 0.523 0.000 0.293 110 V C 0.257 176.457 176.094 0.177 0.000 1.021 110 V CA -0.569 61.785 62.300 0.090 0.000 0.848 110 V CB 1.727 33.553 31.823 0.006 0.000 0.998 110 V HN 0.489 nan 8.190 nan 0.000 0.424 111 T N 3.779 118.419 114.554 0.145 0.000 2.905 111 T HA 0.321 4.985 4.350 0.523 0.000 0.299 111 T C 1.306 176.001 174.700 -0.008 0.000 1.024 111 T CA 1.384 63.540 62.100 0.093 0.000 1.151 111 T CB 0.393 69.295 68.868 0.057 0.000 0.987 111 T HN 1.552 nan 8.240 nan 0.000 0.535 112 G N 2.612 111.367 108.800 -0.075 0.000 2.155 112 G HA2 -0.254 4.020 3.960 0.523 0.000 0.257 112 G HA3 -0.254 4.020 3.960 0.523 0.000 0.257 112 G C -0.061 174.804 174.900 -0.058 0.000 0.983 112 G CA 0.435 45.492 45.100 -0.071 0.000 0.676 112 G HN 0.798 nan 8.290 nan 0.000 0.528 113 Q N -0.359 119.407 119.800 -0.058 0.000 2.340 113 Q HA 0.588 5.242 4.340 0.523 0.000 0.268 113 Q C -0.408 175.614 176.000 0.037 0.000 1.031 113 Q CA -0.811 54.976 55.803 -0.026 0.000 0.804 113 Q CB 2.260 30.921 28.738 -0.128 0.000 1.286 113 Q HN 0.170 nan 8.270 nan 0.000 0.448 114 V N 3.288 123.252 119.914 0.083 0.000 2.408 114 V HA 0.131 4.565 4.120 0.523 0.000 0.267 114 V C 0.330 176.498 176.094 0.124 0.000 1.047 114 V CA 0.214 62.566 62.300 0.086 0.000 0.937 114 V CB 1.222 33.093 31.823 0.080 0.000 0.999 114 V HN 0.912 nan 8.190 nan 0.000 0.472 115 S N 3.172 118.951 115.700 0.130 0.000 2.492 115 S HA 0.196 4.980 4.470 0.523 0.000 0.218 115 S C 0.351 175.051 174.600 0.168 0.000 1.016 115 S CA 0.066 58.355 58.200 0.148 0.000 0.916 115 S CB 0.631 63.927 63.200 0.159 0.000 0.791 115 S HN 0.484 nan 8.310 nan 0.000 0.513 116 V N 2.478 122.465 119.914 0.122 0.000 2.588 116 V HA 0.586 5.020 4.120 0.523 0.000 0.304 116 V C -1.151 174.963 176.094 0.033 0.000 1.042 116 V CA -0.812 61.557 62.300 0.114 0.000 0.877 116 V CB 1.862 33.721 31.823 0.059 0.000 0.996 116 V HN 0.231 nan 8.190 nan 0.000 0.425 117 L N 6.175 127.419 121.223 0.035 0.000 2.381 117 L HA 0.833 5.487 4.340 0.523 0.000 0.274 117 L C -0.948 175.836 176.870 -0.143 0.000 0.988 117 L CA -0.102 54.715 54.840 -0.038 0.000 0.824 117 L CB 1.937 44.000 42.059 0.006 0.000 1.263 117 L HN 0.445 nan 8.230 nan 0.000 0.410 118 V N 6.094 125.934 119.914 -0.123 0.000 2.487 118 V HA 0.605 5.039 4.120 0.523 0.000 0.298 118 V C -0.113 175.905 176.094 -0.128 0.000 1.028 118 V CA -0.443 61.763 62.300 -0.158 0.000 0.860 118 V CB 1.712 33.534 31.823 -0.001 0.000 0.991 118 V HN 0.809 nan 8.190 nan 0.000 0.427 119 M N 4.801 124.293 119.600 -0.180 0.000 2.518 119 M HA 0.748 5.542 4.480 0.523 0.000 0.300 119 M C -0.737 175.548 176.300 -0.025 0.000 1.175 119 M CA -0.352 54.906 55.300 -0.071 0.000 0.890 119 M CB 2.357 34.911 32.600 -0.078 0.000 1.710 119 M HN 0.913 nan 8.290 nan 0.000 0.453 120 C N -1.504 117.826 119.300 0.050 0.000 3.318 120 C HA 0.558 5.332 4.460 0.523 0.000 0.329 120 C C 1.065 176.133 174.990 0.130 0.000 1.449 120 C CA -0.576 58.497 59.018 0.092 0.000 1.397 120 C CB 1.283 29.085 27.740 0.103 0.000 1.810 120 C HN 1.078 nan 8.230 nan 0.000 0.449 121 H N 0.567 119.672 119.070 0.059 0.000 2.355 121 H HA 0.183 5.050 4.556 0.519 0.000 0.303 121 H C 0.838 176.194 175.328 0.046 0.000 1.061 121 H CA 2.044 58.124 56.048 0.054 0.000 1.368 121 H CB -0.131 29.659 29.762 0.047 0.000 1.412 121 H HN 0.789 nan 8.280 nan 0.000 0.523 122 T N 1.664 116.255 114.554 0.063 0.000 2.814 122 T HA 0.078 4.742 4.350 0.523 0.000 0.297 122 T C 1.217 175.896 174.700 -0.034 0.000 0.956 122 T CA -0.272 61.823 62.100 -0.007 0.000 1.123 122 T CB 1.373 70.278 68.868 0.062 0.000 0.902 122 T HN 0.377 nan 8.240 nan 0.000 0.528 123 R N 2.246 122.671 120.500 -0.125 0.000 2.091 123 R HA -0.164 4.490 4.340 0.523 0.000 0.238 123 R C 2.173 178.352 176.300 -0.200 0.000 1.136 123 R CA 1.819 57.776 56.100 -0.238 0.000 0.959 123 R CB -0.094 29.945 30.300 -0.434 0.000 0.856 123 R HN 0.647 nan 8.270 nan 0.000 0.437 124 E N 0.468 120.588 120.200 -0.134 0.000 2.110 124 E HA -0.199 4.465 4.350 0.523 0.000 0.193 124 E C 1.773 178.436 176.600 0.104 0.000 0.988 124 E CA 1.218 57.603 56.400 -0.027 0.000 0.804 124 E CB -0.325 29.355 29.700 -0.033 0.000 0.745 124 E HN 0.359 nan 8.360 nan 0.000 0.458 125 L N 0.114 121.386 121.223 0.081 0.000 2.093 125 L HA 0.095 4.749 4.340 0.523 0.000 0.208 125 L C 2.170 179.130 176.870 0.150 0.000 1.085 125 L CA 2.026 56.932 54.840 0.111 0.000 0.755 125 L CB -1.010 41.111 42.059 0.103 0.000 0.904 125 L HN 0.194 nan 8.230 nan 0.000 0.435 126 A N -0.798 122.122 122.820 0.168 0.000 1.877 126 A HA -0.265 4.369 4.320 0.523 0.000 0.216 126 A C 2.265 180.008 177.584 0.266 0.000 1.186 126 A CA 1.851 54.020 52.037 0.221 0.000 0.620 126 A CB -1.203 17.965 19.000 0.281 0.000 0.822 126 A HN 0.517 nan 8.150 nan 0.000 0.443 127 F N 0.714 120.762 119.950 0.163 0.000 2.095 127 F HA -0.230 4.610 4.527 0.521 0.000 0.298 127 F C 2.529 178.392 175.800 0.105 0.000 1.104 127 F CA 2.287 60.393 58.000 0.177 0.000 1.232 127 F CB -0.222 38.852 39.000 0.123 0.000 0.987 127 F HN 0.216 nan 8.300 nan 0.000 0.475 128 Q N 0.360 120.207 119.800 0.078 0.000 2.119 128 Q HA -0.139 4.515 4.340 0.523 0.000 0.201 128 Q C 2.548 178.511 176.000 -0.061 0.000 0.972 128 Q CA 1.734 57.510 55.803 -0.045 0.000 0.847 128 Q CB -0.598 28.172 28.738 0.052 0.000 0.903 128 Q HN 0.534 nan 8.270 nan 0.000 0.433 129 I N 1.203 121.793 120.570 0.033 0.000 2.226 129 I HA -0.290 4.194 4.170 0.523 0.000 0.245 129 I C 2.542 178.725 176.117 0.110 0.000 1.100 129 I CA 1.441 62.785 61.300 0.075 0.000 1.374 129 I CB -0.367 37.775 38.000 0.236 0.000 1.057 129 I HN 0.200 nan 8.210 nan 0.000 0.413 130 S N 0.769 116.509 115.700 0.066 0.000 2.368 130 S HA -0.163 4.621 4.470 0.523 0.000 0.225 130 S C 2.022 176.589 174.600 -0.056 0.000 1.030 130 S CA 0.773 58.998 58.200 0.043 0.000 0.999 130 S CB -0.239 62.914 63.200 -0.077 0.000 0.844 130 S HN 0.264 nan 8.310 nan 0.000 0.459 131 K N 1.210 121.476 120.400 -0.223 0.000 2.211 131 K HA 0.073 4.707 4.320 0.523 0.000 0.203 131 K C 2.122 178.618 176.600 -0.173 0.000 1.050 131 K CA 1.158 57.301 56.287 -0.239 0.000 0.945 131 K CB -0.400 31.898 32.500 -0.336 0.000 0.732 131 K HN 0.684 nan 8.250 nan 0.000 0.451 132 E N -0.441 119.666 120.200 -0.155 0.000 2.107 132 E HA -0.119 4.545 4.350 0.523 0.000 0.191 132 E C 1.625 178.128 176.600 -0.162 0.000 0.982 132 E CA 0.647 56.911 56.400 -0.227 0.000 0.809 132 E CB 0.012 29.583 29.700 -0.214 0.000 0.756 132 E HN 0.299 nan 8.360 nan 0.000 0.459 133 Y N 1.089 121.358 120.300 -0.051 0.000 2.181 133 Y HA -0.182 4.678 4.550 0.518 0.000 0.288 133 Y C 2.248 178.134 175.900 -0.024 0.000 1.146 133 Y CA 1.484 59.591 58.100 0.012 0.000 1.164 133 Y CB 0.132 38.593 38.460 0.002 0.000 0.982 133 Y HN 0.098 nan 8.280 nan 0.000 0.515 134 E N -0.177 120.067 120.200 0.074 0.000 2.038 134 E HA -0.244 4.420 4.350 0.523 0.000 0.195 134 E C 2.284 178.839 176.600 -0.075 0.000 1.000 134 E CA 1.230 57.622 56.400 -0.014 0.000 0.803 134 E CB -0.164 29.495 29.700 -0.069 0.000 0.750 134 E HN 0.421 nan 8.360 nan 0.000 0.448 135 R N -0.124 120.273 120.500 -0.172 0.000 2.083 135 R HA -0.145 4.509 4.340 0.523 0.000 0.237 135 R C 2.153 178.321 176.300 -0.221 0.000 1.137 135 R CA 1.318 57.250 56.100 -0.279 0.000 0.951 135 R CB -0.334 29.686 30.300 -0.467 0.000 0.851 135 R HN 0.170 nan 8.270 nan 0.000 0.434 136 F N 0.382 120.303 119.950 -0.048 0.000 2.661 136 F HA -0.023 4.815 4.527 0.518 0.000 0.298 136 F C 2.120 177.917 175.800 -0.005 0.000 1.137 136 F CA 0.738 58.719 58.000 -0.033 0.000 1.454 136 F CB -0.092 38.865 39.000 -0.073 0.000 1.103 136 F HN -0.002 nan 8.300 nan 0.000 0.577 137 S N -1.199 114.595 115.700 0.156 0.000 2.582 137 S HA 0.071 4.855 4.470 0.523 0.000 0.234 137 S C 1.681 176.286 174.600 0.009 0.000 0.961 137 S CA -0.416 57.848 58.200 0.107 0.000 0.953 137 S CB -0.310 62.960 63.200 0.117 0.000 0.800 137 S HN 0.312 nan 8.310 nan 0.000 0.471 138 K N 0.652 120.999 120.400 -0.089 0.000 2.160 138 K HA -0.122 4.512 4.320 0.523 0.000 0.206 138 K C 0.157 176.514 176.600 -0.404 0.000 1.047 138 K CA 1.430 57.536 56.287 -0.301 0.000 0.930 138 K CB -0.181 32.024 32.500 -0.492 0.000 0.720 138 K HN 0.565 nan 8.250 nan 0.000 0.450 139 Y N -0.427 119.893 120.300 0.033 0.000 2.625 139 Y HA 0.265 5.128 4.550 0.522 0.000 0.285 139 Y C -0.071 175.842 175.900 0.022 0.000 1.168 139 Y CA -0.038 58.076 58.100 0.024 0.000 1.250 139 Y CB 0.406 38.880 38.460 0.024 0.000 1.130 139 Y HN -0.085 nan 8.280 nan 0.000 0.526 140 M N 0.387 120.046 119.600 0.098 0.000 2.746 140 M HA 0.286 5.080 4.480 0.523 0.000 0.209 140 M C -2.066 174.254 176.300 0.034 0.000 1.077 140 M CA -1.380 53.959 55.300 0.065 0.000 0.695 140 M CB 1.058 33.691 32.600 0.056 0.000 1.416 140 M HN -0.117 nan 8.290 nan 0.000 0.459 141 P HA -0.193 nan 4.420 nan 0.000 0.219 141 P C 0.703 178.020 177.300 0.029 0.000 1.145 141 P CA 1.403 64.516 63.100 0.022 0.000 0.813 141 P CB 0.070 31.788 31.700 0.029 0.000 0.771 142 N N -1.463 117.253 118.700 0.026 0.000 2.415 142 N HA -0.001 5.053 4.740 0.523 0.000 0.176 142 N C 0.168 175.726 175.510 0.081 0.000 1.042 142 N CA 0.309 53.385 53.050 0.043 0.000 0.902 142 N CB -0.183 38.308 38.487 0.007 0.000 0.986 142 N HN 0.039 nan 8.380 nan 0.000 0.447 143 V N 2.486 122.417 119.914 0.029 0.000 2.529 143 V HA 0.001 4.435 4.120 0.523 0.000 0.292 143 V C 0.442 176.644 176.094 0.181 0.000 1.028 143 V CA 0.295 62.643 62.300 0.080 0.000 1.074 143 V CB 0.061 31.900 31.823 0.027 0.000 0.958 143 V HN 0.060 nan 8.190 nan 0.000 0.481 144 K N 3.955 124.570 120.400 0.359 0.000 2.270 144 K HA 0.806 5.440 4.320 0.523 0.000 0.255 144 K C -1.260 175.339 176.600 -0.002 0.000 0.936 144 K CA -0.672 55.674 56.287 0.098 0.000 0.809 144 K CB 2.410 34.891 32.500 -0.032 0.000 1.131 144 K HN 0.448 nan 8.250 nan 0.000 0.427 145 V N 0.930 120.802 119.914 -0.070 0.000 2.876 145 V HA 0.835 5.269 4.120 0.523 0.000 0.312 145 V C -0.970 175.009 176.094 -0.191 0.000 1.085 145 V CA -0.943 61.263 62.300 -0.156 0.000 0.945 145 V CB 1.841 33.574 31.823 -0.150 0.000 1.017 145 V HN 0.941 nan 8.190 nan 0.000 0.428 146 A N 2.199 124.836 122.820 -0.305 0.000 2.572 146 A HA 0.891 5.525 4.320 0.523 0.000 0.295 146 A C -1.563 175.634 177.584 -0.645 0.000 1.072 146 A CA -0.656 51.111 52.037 -0.450 0.000 0.691 146 A CB 2.202 20.880 19.000 -0.537 0.000 1.291 146 A HN 1.174 nan 8.150 nan 0.000 0.404 147 V N 2.040 121.582 119.914 -0.620 0.000 2.540 147 V HA 0.829 5.263 4.120 0.523 0.000 0.302 147 V C -1.625 174.083 176.094 -0.643 0.000 1.035 147 V CA -0.728 61.279 62.300 -0.489 0.000 0.873 147 V CB 1.149 32.919 31.823 -0.089 0.000 0.992 147 V HN 0.711 nan 8.190 nan 0.000 0.428 148 F N 7.931 127.763 119.950 -0.196 0.000 2.529 148 F HA 0.829 5.670 4.527 0.524 0.000 0.320 148 F C -0.393 175.306 175.800 -0.168 0.000 1.118 148 F CA -0.764 57.060 58.000 -0.293 0.000 0.915 148 F CB 1.839 40.761 39.000 -0.129 0.000 1.161 148 F HN 0.621 nan 8.300 nan 0.000 0.445 149 F N -0.273 119.808 119.950 0.219 0.000 2.741 149 F HA 0.827 5.665 4.527 0.519 0.000 0.313 149 F C -0.130 175.714 175.800 0.075 0.000 1.153 149 F CA -2.183 55.887 58.000 0.117 0.000 0.931 149 F CB 0.017 39.069 39.000 0.086 0.000 1.335 149 F HN 0.575 nan 8.300 nan 0.000 0.460 150 G N -0.461 108.561 108.800 0.370 0.000 2.699 150 G HA2 0.469 4.743 3.960 0.523 0.000 0.246 150 G HA3 0.469 4.743 3.960 0.523 0.000 0.246 150 G C 0.801 175.865 174.900 0.273 0.000 1.219 150 G CA 0.073 45.307 45.100 0.223 0.000 0.866 150 G HN 2.157 nan 8.290 nan 0.000 0.572 151 G N -1.515 107.379 108.800 0.157 0.000 2.232 151 G HA2 -0.087 4.187 3.960 0.523 0.000 0.226 151 G HA3 -0.087 4.187 3.960 0.523 0.000 0.226 151 G C -0.002 174.977 174.900 0.133 0.000 0.996 151 G CA 0.534 45.712 45.100 0.131 0.000 0.626 151 G HN 1.318 nan 8.290 nan 0.000 0.509 152 L N 1.682 122.992 121.223 0.144 0.000 2.386 152 L HA 0.831 5.485 4.340 0.523 0.000 0.271 152 L C 0.697 177.589 176.870 0.036 0.000 0.993 152 L CA -0.189 54.701 54.840 0.083 0.000 0.819 152 L CB 1.906 44.008 42.059 0.071 0.000 1.294 152 L HN 0.464 nan 8.230 nan 0.000 0.414 153 S N 3.975 119.685 115.700 0.017 0.000 2.593 153 S HA -0.038 4.746 4.470 0.523 0.000 0.300 153 S C 1.497 176.079 174.600 -0.029 0.000 1.267 153 S CA 0.368 58.566 58.200 -0.003 0.000 1.065 153 S CB -0.093 63.103 63.200 -0.006 0.000 0.807 153 S HN 0.726 nan 8.310 nan 0.000 0.499 154 I N 4.700 125.244 120.570 -0.043 0.000 2.567 154 I HA -0.111 4.373 4.170 0.523 0.000 0.257 154 I C 2.322 178.375 176.117 -0.105 0.000 1.184 154 I CA 1.304 62.551 61.300 -0.088 0.000 1.451 154 I CB -0.248 37.703 38.000 -0.081 0.000 1.089 154 I HN 0.834 nan 8.210 nan 0.000 0.441 155 K N 1.151 121.511 120.400 -0.067 0.000 2.147 155 K HA -0.233 4.401 4.320 0.523 0.000 0.205 155 K C 2.000 178.561 176.600 -0.065 0.000 1.049 155 K CA 1.370 57.621 56.287 -0.061 0.000 0.936 155 K CB 0.005 32.482 32.500 -0.037 0.000 0.722 155 K HN 0.350 nan 8.250 nan 0.000 0.446 156 K N 0.402 120.769 120.400 -0.056 0.000 2.057 156 K HA -0.129 4.505 4.320 0.523 0.000 0.206 156 K C 1.706 178.269 176.600 -0.062 0.000 1.050 156 K CA 1.712 57.976 56.287 -0.038 0.000 0.935 156 K CB -0.051 32.441 32.500 -0.014 0.000 0.715 156 K HN 0.195 nan 8.250 nan 0.000 0.439 157 D N 0.942 121.252 120.400 -0.151 0.000 2.097 157 D HA -0.153 4.801 4.640 0.523 0.000 0.195 157 D C 1.748 177.839 176.300 -0.347 0.000 0.989 157 D CA 1.248 55.019 54.000 -0.382 0.000 0.827 157 D CB -0.199 40.161 40.800 -0.733 0.000 0.966 157 D HN 0.296 nan 8.370 nan 0.000 0.456 158 E N 0.577 120.629 120.200 -0.247 0.000 2.085 158 E HA -0.169 4.495 4.350 0.523 0.000 0.194 158 E C 1.982 178.524 176.600 -0.098 0.000 0.994 158 E CA 0.673 56.971 56.400 -0.169 0.000 0.801 158 E CB 0.021 29.649 29.700 -0.121 0.000 0.743 158 E HN 0.240 nan 8.360 nan 0.000 0.453 159 E N 0.561 120.719 120.200 -0.070 0.000 2.085 159 E HA -0.155 4.509 4.350 0.523 0.000 0.194 159 E C 2.313 178.903 176.600 -0.016 0.000 0.994 159 E CA 0.786 57.166 56.400 -0.034 0.000 0.801 159 E CB -0.160 29.527 29.700 -0.022 0.000 0.743 159 E HN 0.125 nan 8.360 nan 0.000 0.453 160 V N 1.449 121.365 119.914 0.002 0.000 2.307 160 V HA -0.234 4.200 4.120 0.523 0.000 0.245 160 V C 2.585 178.706 176.094 0.046 0.000 1.045 160 V CA 1.327 63.659 62.300 0.053 0.000 1.024 160 V CB -0.510 31.411 31.823 0.164 0.000 0.651 160 V HN 0.213 nan 8.190 nan 0.000 0.449 161 L N 0.394 121.630 121.223 0.021 0.000 2.131 161 L HA -0.213 4.441 4.340 0.523 0.000 0.210 161 L C 2.624 179.491 176.870 -0.006 0.000 1.092 161 L CA 2.089 56.937 54.840 0.014 0.000 0.759 161 L CB -0.588 41.442 42.059 -0.049 0.000 0.903 161 L HN 0.518 nan 8.230 nan 0.000 0.435 162 K N -0.032 120.356 120.400 -0.019 0.000 2.067 162 K HA -0.071 4.563 4.320 0.523 0.000 0.203 162 K C 1.929 178.521 176.600 -0.012 0.000 1.048 162 K CA 0.605 56.882 56.287 -0.017 0.000 0.954 162 K CB -0.127 32.359 32.500 -0.022 0.000 0.737 162 K HN 0.141 nan 8.250 nan 0.000 0.444 163 K N 0.284 120.678 120.400 -0.010 0.000 2.044 163 K HA -0.045 4.589 4.320 0.523 0.000 0.204 163 K C 0.580 177.173 176.600 -0.012 0.000 1.049 163 K CA 1.205 57.486 56.287 -0.009 0.000 0.945 163 K CB -0.050 32.446 32.500 -0.006 0.000 0.724 163 K HN 0.129 nan 8.250 nan 0.000 0.440 164 N N 0.567 119.261 118.700 -0.011 0.000 2.687 164 N HA 0.040 5.094 4.740 0.523 0.000 0.275 164 N C -1.467 174.020 175.510 -0.037 0.000 1.789 164 N CA -0.355 52.680 53.050 -0.025 0.000 0.806 164 N CB 0.367 38.844 38.487 -0.018 0.000 1.256 164 N HN 0.098 nan 8.380 nan 0.000 0.500 165 C N 3.121 122.395 119.300 -0.044 0.000 2.596 165 C HA 0.259 5.033 4.460 0.523 0.000 0.414 165 C C -1.700 173.200 174.990 -0.150 0.000 1.396 165 C CA -0.802 58.186 59.018 -0.049 0.000 1.698 165 C CB -0.307 27.410 27.740 -0.039 0.000 2.572 165 C HN 0.538 nan 8.230 nan 0.000 0.604 166 P HA 0.231 nan 4.420 nan 0.000 0.278 166 P C 0.226 177.364 177.300 -0.270 0.000 1.266 166 P CA -0.018 62.944 63.100 -0.231 0.000 0.807 166 P CB 0.552 32.161 31.700 -0.152 0.000 1.094 167 H N -0.198 118.843 119.070 -0.048 0.000 2.525 167 H HA 0.267 5.136 4.556 0.522 0.000 0.275 167 H C 0.634 175.921 175.328 -0.069 0.000 0.984 167 H CA 0.813 56.839 56.048 -0.038 0.000 1.264 167 H CB 0.355 30.099 29.762 -0.031 0.000 1.432 167 H HN 0.261 nan 8.280 nan 0.000 0.549 168 I N 1.287 121.830 120.570 -0.045 0.000 2.498 168 I HA 0.241 4.725 4.170 0.523 0.000 0.290 168 I C -0.706 175.272 176.117 -0.231 0.000 1.032 168 I CA -0.683 60.502 61.300 -0.192 0.000 1.073 168 I CB 3.062 40.791 38.000 -0.450 0.000 1.251 168 I HN -0.284 nan 8.210 nan 0.000 0.426 169 V N 6.788 126.592 119.914 -0.185 0.000 2.540 169 V HA 0.518 4.952 4.120 0.523 0.000 0.302 169 V C -0.293 175.701 176.094 -0.166 0.000 1.035 169 V CA -0.645 61.536 62.300 -0.198 0.000 0.873 169 V CB 2.327 34.123 31.823 -0.046 0.000 0.992 169 V HN 0.411 nan 8.190 nan 0.000 0.428 170 V N 3.371 123.166 119.914 -0.198 0.000 2.680 170 V HA 1.038 5.472 4.120 0.523 0.000 0.309 170 V C 0.440 176.516 176.094 -0.030 0.000 1.052 170 V CA 0.024 62.286 62.300 -0.064 0.000 0.908 170 V CB 1.563 33.392 31.823 0.009 0.000 1.001 170 V HN 1.108 nan 8.190 nan 0.000 0.431 171 G N 1.707 110.547 108.800 0.067 0.000 2.506 171 G HA2 0.595 4.868 3.960 0.523 0.000 0.292 171 G HA3 0.595 4.868 3.960 0.523 0.000 0.292 171 G C -0.733 174.258 174.900 0.152 0.000 1.425 171 G CA -0.035 45.156 45.100 0.151 0.000 0.788 171 G HN 0.799 nan 8.290 nan 0.000 0.490 172 T N -0.570 114.096 114.554 0.186 0.000 2.909 172 T HA 0.569 5.233 4.350 0.523 0.000 0.286 172 T C -1.658 173.110 174.700 0.114 0.000 1.002 172 T CA -1.426 60.749 62.100 0.126 0.000 1.074 172 T CB 2.169 71.102 68.868 0.108 0.000 0.984 172 T HN 0.136 nan 8.240 nan 0.000 0.495 173 P HA -0.121 nan 4.420 nan 0.000 0.216 173 P C 1.900 179.259 177.300 0.099 0.000 1.157 173 P CA 1.597 64.762 63.100 0.108 0.000 0.880 173 P CB -0.417 31.357 31.700 0.123 0.000 0.791 174 G N -0.139 108.711 108.800 0.084 0.000 2.553 174 G HA2 -0.331 3.943 3.960 0.523 0.000 0.218 174 G HA3 -0.331 3.943 3.960 0.523 0.000 0.218 174 G C 1.843 176.784 174.900 0.068 0.000 1.195 174 G CA 1.344 46.487 45.100 0.071 0.000 0.779 174 G HN 0.190 nan 8.290 nan 0.000 0.577 175 R N 0.397 120.947 120.500 0.085 0.000 2.092 175 R HA 0.059 4.713 4.340 0.523 0.000 0.231 175 R C 2.490 178.825 176.300 0.058 0.000 1.119 175 R CA 0.827 56.969 56.100 0.070 0.000 0.970 175 R CB -0.611 29.755 30.300 0.110 0.000 0.864 175 R HN 0.342 nan 8.270 nan 0.000 0.440 176 I N 0.664 121.293 120.570 0.098 0.000 2.179 176 I HA -0.224 4.260 4.170 0.523 0.000 0.242 176 I C 2.088 178.245 176.117 0.067 0.000 1.088 176 I CA 0.947 62.307 61.300 0.101 0.000 1.357 176 I CB -1.159 36.915 38.000 0.122 0.000 1.051 176 I HN 0.238 nan 8.210 nan 0.000 0.409 177 L N 1.446 122.711 121.223 0.071 0.000 2.046 177 L HA -0.116 4.538 4.340 0.523 0.000 0.208 177 L C 2.555 179.444 176.870 0.031 0.000 1.077 177 L CA 2.155 57.031 54.840 0.061 0.000 0.747 177 L CB -0.886 41.215 42.059 0.071 0.000 0.896 177 L HN 0.185 nan 8.230 nan 0.000 0.432 178 A N -0.585 122.246 122.820 0.019 0.000 1.902 178 A HA -0.158 4.476 4.320 0.523 0.000 0.217 178 A C 2.253 179.820 177.584 -0.029 0.000 1.181 178 A CA 1.942 53.977 52.037 -0.003 0.000 0.623 178 A CB -0.894 18.101 19.000 -0.007 0.000 0.818 178 A HN 0.495 nan 8.150 nan 0.000 0.443 179 L N -0.899 120.293 121.223 -0.051 0.000 2.141 179 L HA -0.162 4.492 4.340 0.523 0.000 0.209 179 L C 2.992 179.830 176.870 -0.054 0.000 1.094 179 L CA 0.955 55.738 54.840 -0.094 0.000 0.763 179 L CB -0.410 41.544 42.059 -0.175 0.000 0.908 179 L HN 0.444 nan 8.230 nan 0.000 0.437 180 A N -0.104 122.705 122.820 -0.018 0.000 1.930 180 A HA -0.120 4.514 4.320 0.523 0.000 0.215 180 A C 2.382 179.962 177.584 -0.008 0.000 1.176 180 A CA 0.903 52.938 52.037 -0.005 0.000 0.632 180 A CB -0.296 18.715 19.000 0.019 0.000 0.819 180 A HN 0.259 nan 8.150 nan 0.000 0.445 181 R N -0.030 120.468 120.500 -0.004 0.000 2.073 181 R HA -0.091 4.563 4.340 0.523 0.000 0.234 181 R C 1.752 178.044 176.300 -0.013 0.000 1.134 181 R CA 1.646 57.744 56.100 -0.003 0.000 0.952 181 R CB -0.476 29.825 30.300 0.003 0.000 0.850 181 R HN 0.641 nan 8.270 nan 0.000 0.433 182 N N 0.653 119.340 118.700 -0.022 0.000 2.513 182 N HA -0.137 4.917 4.740 0.523 0.000 0.187 182 N C -0.079 175.413 175.510 -0.030 0.000 1.056 182 N CA 0.548 53.581 53.050 -0.029 0.000 0.907 182 N CB 0.100 38.560 38.487 -0.045 0.000 0.954 182 N HN 0.156 nan 8.380 nan 0.000 0.445 183 K N -1.810 118.574 120.400 -0.027 0.000 3.500 183 K HA -0.198 4.436 4.320 0.523 0.000 0.313 183 K C 0.710 177.292 176.600 -0.029 0.000 1.338 183 K CA 0.519 56.792 56.287 -0.024 0.000 0.963 183 K CB -1.530 30.959 32.500 -0.019 0.000 1.267 183 K HN 0.102 nan 8.250 nan 0.000 0.448 184 S N 0.278 115.950 115.700 -0.046 0.000 2.371 184 S HA -0.070 4.714 4.470 0.523 0.000 0.224 184 S C 0.662 175.232 174.600 -0.050 0.000 1.029 184 S CA 0.739 58.902 58.200 -0.062 0.000 0.978 184 S CB 0.041 63.177 63.200 -0.107 0.000 0.833 184 S HN 0.337 nan 8.310 nan 0.000 0.466 185 L N 3.121 124.317 121.223 -0.045 0.000 2.265 185 L HA 0.478 5.132 4.340 0.523 0.000 0.289 185 L C -0.614 176.261 176.870 0.008 0.000 1.033 185 L CA -0.390 54.446 54.840 -0.006 0.000 0.814 185 L CB 0.669 42.730 42.059 0.004 0.000 1.203 185 L HN -0.104 nan 8.230 nan 0.000 0.423 186 N N 5.295 124.010 118.700 0.025 0.000 2.420 186 N HA 0.212 5.266 4.740 0.523 0.000 0.249 186 N C 0.004 175.521 175.510 0.012 0.000 1.033 186 N CA -0.105 52.953 53.050 0.014 0.000 0.944 186 N CB 0.719 39.236 38.487 0.050 0.000 1.113 186 N HN 0.789 nan 8.380 nan 0.000 0.502 187 L N 3.198 124.402 121.223 -0.032 0.000 2.700 187 L HA 0.209 4.863 4.340 0.523 0.000 0.234 187 L C 1.377 178.172 176.870 -0.125 0.000 1.156 187 L CA 0.061 54.879 54.840 -0.036 0.000 0.946 187 L CB 0.123 42.173 42.059 -0.016 0.000 1.216 187 L HN 0.337 nan 8.230 nan 0.000 0.493 188 K N -0.582 119.668 120.400 -0.250 0.000 2.525 188 K HA 0.009 4.643 4.320 0.523 0.000 0.192 188 K C 0.890 177.193 176.600 -0.495 0.000 1.029 188 K CA 0.592 56.643 56.287 -0.394 0.000 1.029 188 K CB 0.104 32.325 32.500 -0.466 0.000 0.814 188 K HN 0.399 nan 8.250 nan 0.000 0.503 189 H N -0.181 118.877 119.070 -0.020 0.000 2.784 189 H HA 0.151 5.020 4.556 0.522 0.000 0.273 189 H C 0.108 175.429 175.328 -0.011 0.000 1.112 189 H CA -0.411 55.630 56.048 -0.012 0.000 1.162 189 H CB 0.508 30.275 29.762 0.008 0.000 1.586 189 H HN -0.026 nan 8.280 nan 0.000 0.548 190 I N 2.094 122.688 120.570 0.040 0.000 2.662 190 I HA -0.102 4.381 4.170 0.523 0.000 0.285 190 I C 1.233 177.335 176.117 -0.026 0.000 1.161 190 I CA 0.740 62.060 61.300 0.034 0.000 1.415 190 I CB 0.706 38.723 38.000 0.028 0.000 1.385 190 I HN 0.127 nan 8.210 nan 0.000 0.552 191 K N 4.752 125.129 120.400 -0.038 0.000 2.360 191 K HA 0.144 4.778 4.320 0.523 0.000 0.196 191 K C -0.443 175.816 176.600 -0.568 0.000 1.049 191 K CA 0.149 56.285 56.287 -0.251 0.000 1.049 191 K CB 0.434 32.793 32.500 -0.236 0.000 0.881 191 K HN 0.597 nan 8.250 nan 0.000 0.542 192 H N -0.896 118.226 119.070 0.086 0.000 2.934 192 H HA 0.234 5.100 4.556 0.518 0.000 0.340 192 H C -1.838 173.579 175.328 0.150 0.000 1.008 192 H CA -0.600 55.517 56.048 0.114 0.000 1.317 192 H CB 1.156 30.985 29.762 0.111 0.000 1.670 192 H HN -0.086 nan 8.280 nan 0.000 0.516 193 F N 5.226 125.218 119.950 0.071 0.000 2.382 193 F HA 0.471 5.315 4.527 0.527 0.000 0.361 193 F C -1.368 174.465 175.800 0.055 0.000 1.109 193 F CA -0.868 57.147 58.000 0.025 0.000 1.031 193 F CB 0.501 39.475 39.000 -0.044 0.000 1.234 193 F HN 0.373 nan 8.300 nan 0.000 0.445 194 I N 7.473 127.889 120.570 -0.257 0.000 2.404 194 I HA 0.387 4.870 4.170 0.523 0.000 0.293 194 I C -0.742 175.144 176.117 -0.384 0.000 0.992 194 I CA -0.839 60.313 61.300 -0.246 0.000 1.149 194 I CB 1.515 39.318 38.000 -0.328 0.000 1.315 194 I HN 0.511 nan 8.210 nan 0.000 0.446 195 L N 5.096 126.200 121.223 -0.198 0.000 2.356 195 L HA 0.521 5.175 4.340 0.523 0.000 0.277 195 L C -0.608 176.256 176.870 -0.010 0.000 0.996 195 L CA -0.473 54.300 54.840 -0.112 0.000 0.822 195 L CB 2.264 44.346 42.059 0.039 0.000 1.256 195 L HN 0.474 nan 8.230 nan 0.000 0.413 196 D N 1.597 121.985 120.400 -0.020 0.000 2.419 196 D HA 0.278 5.232 4.640 0.523 0.000 0.234 196 D C -0.237 176.131 176.300 0.115 0.000 1.014 196 D CA -0.166 53.884 54.000 0.083 0.000 0.919 196 D CB 1.545 42.377 40.800 0.053 0.000 1.366 196 D HN 0.571 nan 8.370 nan 0.000 0.490 197 E N 0.593 120.876 120.200 0.138 0.000 2.389 197 E HA -0.251 4.413 4.350 0.523 0.000 0.243 197 E C 0.908 177.559 176.600 0.086 0.000 1.154 197 E CA 0.049 56.516 56.400 0.111 0.000 0.723 197 E CB -1.916 27.861 29.700 0.129 0.000 1.261 197 E HN 0.409 nan 8.360 nan 0.000 0.390 198 C N 0.629 119.983 119.300 0.090 0.000 2.413 198 C HA -0.230 4.544 4.460 0.523 0.000 0.276 198 C C 2.478 177.485 174.990 0.028 0.000 1.248 198 C CA 1.422 60.481 59.018 0.067 0.000 1.742 198 C CB -0.933 26.847 27.740 0.066 0.000 2.017 198 C HN 0.782 nan 8.230 nan 0.000 0.481 199 D N 1.386 121.797 120.400 0.019 0.000 2.116 199 D HA -0.205 4.749 4.640 0.523 0.000 0.193 199 D C 1.767 178.033 176.300 -0.058 0.000 0.998 199 D CA 1.601 55.594 54.000 -0.010 0.000 0.836 199 D CB -0.706 40.094 40.800 0.001 0.000 0.951 199 D HN 0.487 nan 8.370 nan 0.000 0.449 200 K N -0.590 119.750 120.400 -0.100 0.000 2.057 200 K HA 0.027 4.661 4.320 0.523 0.000 0.206 200 K C 2.375 178.784 176.600 -0.318 0.000 1.050 200 K CA 0.899 57.016 56.287 -0.283 0.000 0.935 200 K CB -0.233 32.021 32.500 -0.410 0.000 0.715 200 K HN 0.155 nan 8.250 nan 0.000 0.439 201 M N 0.683 120.227 119.600 -0.094 0.000 2.159 201 M HA -0.107 4.687 4.480 0.523 0.000 0.263 201 M C 1.344 177.683 176.300 0.064 0.000 1.063 201 M CA 1.507 56.859 55.300 0.086 0.000 1.110 201 M CB 0.209 32.899 32.600 0.150 0.000 1.374 201 M HN 0.085 nan 8.290 nan 0.000 0.411 202 L N -1.074 120.161 121.223 0.020 0.000 2.653 202 L HA 0.071 4.725 4.340 0.523 0.000 0.231 202 L C 1.780 178.641 176.870 -0.014 0.000 1.153 202 L CA -0.142 54.703 54.840 0.009 0.000 0.933 202 L CB -0.413 41.638 42.059 -0.013 0.000 1.175 202 L HN 0.333 nan 8.230 nan 0.000 0.473 203 E N 1.048 121.230 120.200 -0.030 0.000 2.058 203 E HA -0.160 4.504 4.350 0.523 0.000 0.194 203 E C 0.409 177.000 176.600 -0.016 0.000 0.997 203 E CA 1.077 57.456 56.400 -0.035 0.000 0.801 203 E CB 0.293 29.955 29.700 -0.063 0.000 0.746 203 E HN 0.530 nan 8.360 nan 0.000 0.450 204 Q N 0.228 120.029 119.800 0.002 0.000 2.235 204 Q HA 0.169 4.823 4.340 0.523 0.000 0.256 204 Q C 0.800 176.811 176.000 0.018 0.000 0.951 204 Q CA -0.532 55.279 55.803 0.013 0.000 0.890 204 Q CB 1.850 30.604 28.738 0.028 0.000 1.279 204 Q HN 0.145 nan 8.270 nan 0.000 0.444 205 L N 3.048 124.279 121.223 0.013 0.000 2.012 205 L HA -0.255 4.399 4.340 0.523 0.000 0.210 205 L C 1.835 178.722 176.870 0.028 0.000 1.073 205 L CA 2.454 57.302 54.840 0.013 0.000 0.748 205 L CB -0.623 41.441 42.059 0.009 0.000 0.891 205 L HN 0.879 nan 8.230 nan 0.000 0.431 206 D N -0.667 119.754 120.400 0.034 0.000 2.116 206 D HA -0.354 4.600 4.640 0.523 0.000 0.193 206 D C 2.124 178.460 176.300 0.060 0.000 0.998 206 D CA 2.289 56.316 54.000 0.044 0.000 0.836 206 D CB -0.628 40.197 40.800 0.042 0.000 0.951 206 D HN 0.565 nan 8.370 nan 0.000 0.449 207 M N 0.000 119.642 119.600 0.069 0.000 2.288 207 M HA -0.026 4.768 4.480 0.523 0.000 0.266 207 M C 2.514 178.873 176.300 0.098 0.000 1.072 207 M CA 0.705 56.061 55.300 0.093 0.000 1.132 207 M CB 0.112 32.783 32.600 0.119 0.000 1.386 207 M HN -0.127 nan 8.290 nan 0.000 0.432 208 R N 0.016 120.558 120.500 0.070 0.000 2.092 208 R HA -0.175 4.479 4.340 0.523 0.000 0.231 208 R C 2.322 178.669 176.300 0.078 0.000 1.119 208 R CA 1.704 57.839 56.100 0.058 0.000 0.970 208 R CB -0.197 30.107 30.300 0.007 0.000 0.864 208 R HN 0.374 nan 8.270 nan 0.000 0.440 209 R N 0.319 120.860 120.500 0.068 0.000 2.073 209 R HA -0.132 4.522 4.340 0.523 0.000 0.234 209 R C 1.341 177.706 176.300 0.108 0.000 1.134 209 R CA 2.117 58.262 56.100 0.075 0.000 0.952 209 R CB -0.137 30.196 30.300 0.055 0.000 0.850 209 R HN 0.202 nan 8.270 nan 0.000 0.433 210 D N -0.157 120.309 120.400 0.109 0.000 2.117 210 D HA -0.133 4.821 4.640 0.523 0.000 0.197 210 D C 1.911 178.315 176.300 0.174 0.000 0.987 210 D CA 1.245 55.319 54.000 0.123 0.000 0.829 210 D CB -0.150 40.715 40.800 0.108 0.000 0.961 210 D HN 0.104 nan 8.370 nan 0.000 0.460 211 V N 0.730 120.774 119.914 0.216 0.000 2.427 211 V HA -0.222 4.212 4.120 0.523 0.000 0.248 211 V C 2.410 178.762 176.094 0.429 0.000 1.051 211 V CA 1.503 63.999 62.300 0.327 0.000 1.048 211 V CB -0.457 31.582 31.823 0.360 0.000 0.666 211 V HN 0.216 nan 8.190 nan 0.000 0.456 212 Q N -0.503 119.530 119.800 0.390 0.000 2.167 212 Q HA -0.229 4.425 4.340 0.523 0.000 0.202 212 Q C 2.322 178.494 176.000 0.286 0.000 0.970 212 Q CA 1.541 57.600 55.803 0.425 0.000 0.855 212 Q CB -0.077 28.814 28.738 0.255 0.000 0.911 212 Q HN 0.724 nan 8.270 nan 0.000 0.438 213 E N 0.862 121.183 120.200 0.201 0.000 2.072 213 E HA -0.179 4.485 4.350 0.523 0.000 0.191 213 E C 1.891 178.566 176.600 0.124 0.000 0.985 213 E CA 0.746 57.228 56.400 0.138 0.000 0.801 213 E CB 0.019 29.782 29.700 0.105 0.000 0.750 213 E HN 0.319 nan 8.360 nan 0.000 0.452 214 I N 0.410 121.077 120.570 0.162 0.000 2.226 214 I HA -0.238 4.246 4.170 0.523 0.000 0.245 214 I C 2.268 178.432 176.117 0.078 0.000 1.100 214 I CA 0.852 62.242 61.300 0.151 0.000 1.374 214 I CB -0.315 37.828 38.000 0.239 0.000 1.057 214 I HN 0.180 nan 8.210 nan 0.000 0.413 215 F N 2.030 121.897 119.950 -0.137 0.000 2.126 215 F HA -0.222 4.616 4.527 0.518 0.000 0.299 215 F C 2.646 178.212 175.800 -0.390 0.000 1.096 215 F CA 1.667 59.311 58.000 -0.593 0.000 1.255 215 F CB -0.220 38.232 39.000 -0.913 0.000 0.997 215 F HN -0.125 nan 8.300 nan 0.000 0.479 216 R N -0.342 120.141 120.500 -0.029 0.000 2.237 216 R HA -0.109 4.545 4.340 0.523 0.000 0.219 216 R C 1.917 178.133 176.300 -0.141 0.000 1.080 216 R CA 1.398 57.462 56.100 -0.059 0.000 0.995 216 R CB -0.399 29.936 30.300 0.060 0.000 0.875 216 R HN 0.404 nan 8.270 nan 0.000 0.462 217 M N 0.302 119.819 119.600 -0.138 0.000 2.595 217 M HA -0.020 4.774 4.480 0.523 0.000 0.248 217 M C 0.775 176.964 176.300 -0.185 0.000 1.119 217 M CA 0.589 55.818 55.300 -0.119 0.000 1.079 217 M CB 0.092 32.656 32.600 -0.060 0.000 1.472 217 M HN 0.032 nan 8.290 nan 0.000 0.501 218 T N -1.737 112.625 114.554 -0.320 0.000 2.927 218 T HA 0.484 5.148 4.350 0.523 0.000 0.281 218 T C -2.680 171.804 174.700 -0.361 0.000 0.998 218 T CA -2.051 59.837 62.100 -0.353 0.000 1.019 218 T CB 1.092 69.662 68.868 -0.496 0.000 1.061 218 T HN -0.165 nan 8.240 nan 0.000 0.518 219 P HA 0.110 nan 4.420 nan 0.000 0.268 219 P C 0.667 177.833 177.300 -0.224 0.000 1.205 219 P CA -0.214 62.774 63.100 -0.186 0.000 0.771 219 P CB 0.255 31.877 31.700 -0.130 0.000 0.858 220 H N 2.387 121.339 119.070 -0.196 0.000 2.457 220 H HA -0.027 4.847 4.556 0.529 0.000 0.294 220 H C -0.207 175.049 175.328 -0.119 0.000 1.064 220 H CA 1.077 57.028 56.048 -0.161 0.000 1.330 220 H CB 0.483 30.195 29.762 -0.084 0.000 1.395 220 H HN 0.489 nan 8.280 nan 0.000 0.541 221 E N 1.699 121.912 120.200 0.022 0.000 2.035 221 E HA 0.240 4.904 4.350 0.523 0.000 0.271 221 E C -0.416 176.138 176.600 -0.077 0.000 0.953 221 E CA -0.430 55.973 56.400 0.006 0.000 0.777 221 E CB 0.895 30.613 29.700 0.029 0.000 1.104 221 E HN 0.412 nan 8.360 nan 0.000 0.408 222 K N 1.430 121.767 120.400 -0.105 0.000 2.642 222 K HA 0.223 4.857 4.320 0.523 0.000 0.290 222 K C -1.266 175.280 176.600 -0.090 0.000 1.006 222 K CA -1.078 55.123 56.287 -0.143 0.000 0.869 222 K CB 1.173 33.568 32.500 -0.175 0.000 1.499 222 K HN 0.233 nan 8.250 nan 0.000 0.403 223 Q N 1.644 121.386 119.800 -0.097 0.000 2.259 223 Q HA 0.430 5.084 4.340 0.523 0.000 0.249 223 Q C -1.343 174.730 176.000 0.123 0.000 0.914 223 Q CA -0.743 55.084 55.803 0.040 0.000 0.904 223 Q CB 1.535 30.360 28.738 0.145 0.000 1.213 223 Q HN 0.455 nan 8.270 nan 0.000 0.428 224 V N 5.302 125.304 119.914 0.146 0.000 2.588 224 V HA 0.500 4.934 4.120 0.523 0.000 0.304 224 V C -0.421 175.766 176.094 0.156 0.000 1.042 224 V CA -0.614 61.819 62.300 0.221 0.000 0.877 224 V CB 1.836 33.812 31.823 0.255 0.000 0.996 224 V HN 0.901 nan 8.190 nan 0.000 0.425 225 M N 5.612 125.303 119.600 0.151 0.000 2.393 225 M HA 0.653 5.447 4.480 0.523 0.000 0.299 225 M C -1.165 175.127 176.300 -0.012 0.000 1.103 225 M CA -0.364 54.950 55.300 0.024 0.000 0.910 225 M CB 2.467 35.154 32.600 0.144 0.000 1.659 225 M HN 0.463 nan 8.290 nan 0.000 0.445 226 M N 3.057 122.533 119.600 -0.206 0.000 2.259 226 M HA 0.572 5.366 4.480 0.523 0.000 0.304 226 M C -1.647 174.459 176.300 -0.323 0.000 1.019 226 M CA -0.250 54.986 55.300 -0.107 0.000 0.922 226 M CB 1.917 34.511 32.600 -0.009 0.000 1.600 226 M HN 0.486 nan 8.290 nan 0.000 0.433 227 F N 0.615 120.565 119.950 0.001 0.000 2.546 227 F HA 0.784 5.323 4.527 0.021 0.000 0.320 227 F C 0.214 176.035 175.800 0.036 0.000 1.076 227 F CA -0.674 57.343 58.000 0.029 0.000 0.928 227 F CB 2.258 41.311 39.000 0.087 0.000 1.189 227 F HN 0.496 nan 8.300 nan 0.000 0.465 228 S N 0.232 116.063 115.700 0.218 0.000 2.558 228 S HA 0.610 5.394 4.470 0.523 0.000 0.277 228 S C 0.152 174.831 174.600 0.132 0.000 1.143 228 S CA 0.013 58.300 58.200 0.145 0.000 0.865 228 S CB 1.293 64.547 63.200 0.091 0.000 1.102 228 S HN 0.844 nan 8.310 nan 0.000 0.454 229 A N 2.249 125.135 122.820 0.110 0.000 1.929 229 A HA 0.272 4.906 4.320 0.523 0.000 0.216 229 A C 1.213 178.852 177.584 0.091 0.000 1.176 229 A CA 1.898 53.994 52.037 0.098 0.000 0.628 229 A CB -0.799 18.247 19.000 0.078 0.000 0.816 229 A HN 1.367 nan 8.150 nan 0.000 0.444 230 T N -3.809 110.791 114.554 0.076 0.000 2.901 230 T HA 0.637 5.301 4.350 0.523 0.000 0.293 230 T C -0.680 174.063 174.700 0.071 0.000 1.084 230 T CA -0.739 61.403 62.100 0.070 0.000 1.008 230 T CB 1.312 70.206 68.868 0.043 0.000 1.170 230 T HN 0.066 nan 8.240 nan 0.000 0.509 231 L N 3.306 124.572 121.223 0.073 0.000 2.360 231 L HA 0.365 5.019 4.340 0.523 0.000 0.265 231 L C 1.066 177.955 176.870 0.033 0.000 1.066 231 L CA -0.823 54.059 54.840 0.070 0.000 0.929 231 L CB 0.564 42.691 42.059 0.114 0.000 1.306 231 L HN 0.978 nan 8.230 nan 0.000 0.434 232 S N 1.285 116.995 115.700 0.017 0.000 2.611 232 S HA 0.093 4.877 4.470 0.523 0.000 0.252 232 S C 1.070 175.667 174.600 -0.005 0.000 1.369 232 S CA -0.273 57.927 58.200 0.000 0.000 0.975 232 S CB 1.213 64.407 63.200 -0.010 0.000 0.937 232 S HN 0.512 nan 8.310 nan 0.000 0.584 233 K N 0.649 121.041 120.400 -0.014 0.000 1.975 233 K HA 0.002 4.635 4.320 0.523 0.000 0.210 233 K C 1.518 178.102 176.600 -0.026 0.000 1.041 233 K CA 1.102 57.378 56.287 -0.018 0.000 0.942 233 K CB -0.253 32.235 32.500 -0.019 0.000 0.729 233 K HN 0.543 nan 8.250 nan 0.000 0.439 234 E N 1.471 121.652 120.200 -0.033 0.000 2.438 234 E HA -0.043 4.621 4.350 0.523 0.000 0.192 234 E C 1.567 178.127 176.600 -0.066 0.000 1.110 234 E CA 0.358 56.730 56.400 -0.047 0.000 0.893 234 E CB -0.274 29.399 29.700 -0.044 0.000 0.990 234 E HN 0.521 nan 8.360 nan 0.000 0.490 235 I N -2.638 117.899 120.570 -0.057 0.000 3.030 235 I HA 0.024 4.508 4.170 0.523 0.000 0.270 235 I C 2.047 178.108 176.117 -0.093 0.000 1.211 235 I CA -0.100 61.155 61.300 -0.075 0.000 1.479 235 I CB -0.090 37.886 38.000 -0.041 0.000 1.105 235 I HN -0.144 nan 8.210 nan 0.000 0.447 236 R N 1.704 122.166 120.500 -0.064 0.000 2.091 236 R HA -0.068 4.586 4.340 0.523 0.000 0.238 236 R C -0.074 176.168 176.300 -0.097 0.000 1.136 236 R CA 1.718 57.782 56.100 -0.059 0.000 0.959 236 R CB -1.983 28.297 30.300 -0.032 0.000 0.856 236 R HN 0.367 nan 8.270 nan 0.000 0.437 237 P HA -0.064 nan 4.420 nan 0.000 0.217 237 P C 1.564 178.730 177.300 -0.223 0.000 1.150 237 P CA 0.868 63.890 63.100 -0.131 0.000 0.832 237 P CB 0.006 31.641 31.700 -0.108 0.000 0.787 238 V N -0.624 119.113 119.914 -0.295 0.000 2.358 238 V HA -0.265 4.169 4.120 0.523 0.000 0.246 238 V C 2.470 178.179 176.094 -0.642 0.000 1.047 238 V CA 1.957 63.915 62.300 -0.569 0.000 1.035 238 V CB -1.574 29.920 31.823 -0.548 0.000 0.658 238 V HN 0.202 nan 8.190 nan 0.000 0.452 239 C N -0.427 118.673 119.300 -0.334 0.000 2.429 239 C HA -0.112 4.662 4.460 0.523 0.000 0.277 239 C C 2.874 177.781 174.990 -0.138 0.000 1.262 239 C CA 0.492 59.399 59.018 -0.185 0.000 1.733 239 C CB -1.248 26.437 27.740 -0.091 0.000 2.010 239 C HN 0.446 nan 8.230 nan 0.000 0.483 240 R N 1.309 121.726 120.500 -0.140 0.000 2.105 240 R HA -0.074 4.580 4.340 0.523 0.000 0.239 240 R C 2.104 178.350 176.300 -0.090 0.000 1.135 240 R CA 1.156 57.203 56.100 -0.088 0.000 0.967 240 R CB -0.307 29.947 30.300 -0.077 0.000 0.861 240 R HN 0.553 nan 8.270 nan 0.000 0.442 241 K N -0.764 119.528 120.400 -0.181 0.000 2.186 241 K HA 0.029 4.663 4.320 0.523 0.000 0.202 241 K C 2.080 178.638 176.600 -0.070 0.000 1.052 241 K CA 0.822 57.024 56.287 -0.141 0.000 0.965 241 K CB -0.049 32.312 32.500 -0.232 0.000 0.746 241 K HN 0.278 nan 8.250 nan 0.000 0.457 242 F N 0.074 119.757 119.950 -0.445 0.000 2.387 242 F HA 0.168 4.994 4.527 0.499 0.000 0.294 242 F C 1.079 176.777 175.800 -0.171 0.000 1.093 242 F CA -0.118 57.516 58.000 -0.609 0.000 1.420 242 F CB 0.354 39.031 39.000 -0.539 0.000 1.086 242 F HN -0.135 nan 8.300 nan 0.000 0.531 243 M N 0.064 119.715 119.600 0.085 0.000 2.501 243 M HA 0.372 5.166 4.480 0.523 0.000 0.293 243 M C -1.334 174.987 176.300 0.036 0.000 1.192 243 M CA -0.806 54.534 55.300 0.067 0.000 0.886 243 M CB 2.469 35.105 32.600 0.059 0.000 1.710 243 M HN -0.304 nan 8.290 nan 0.000 0.457 244 Q N 1.378 121.202 119.800 0.040 0.000 2.325 244 Q HA 0.327 4.981 4.340 0.523 0.000 0.270 244 Q C -1.342 174.675 176.000 0.029 0.000 1.020 244 Q CA 0.181 56.004 55.803 0.035 0.000 0.785 244 Q CB 1.373 30.141 28.738 0.049 0.000 1.259 244 Q HN 0.707 nan 8.270 nan 0.000 0.452 245 D N 1.626 122.039 120.400 0.022 0.000 2.699 245 D HA -0.149 4.805 4.640 0.523 0.000 0.239 245 D C -2.258 174.050 176.300 0.013 0.000 1.136 245 D CA 0.505 54.517 54.000 0.019 0.000 0.668 245 D CB -0.480 40.334 40.800 0.023 0.000 1.060 245 D HN 0.400 nan 8.370 nan 0.000 0.429 246 P HA 0.023 nan 4.420 nan 0.000 0.272 246 P C 0.058 177.344 177.300 -0.024 0.000 1.240 246 P CA -0.576 62.517 63.100 -0.012 0.000 0.791 246 P CB 0.690 32.373 31.700 -0.029 0.000 0.978 247 M N 1.361 120.938 119.600 -0.040 0.000 2.162 247 M HA 0.142 4.936 4.480 0.523 0.000 0.356 247 M C -0.195 176.043 176.300 -0.102 0.000 1.303 247 M CA 0.187 55.459 55.300 -0.046 0.000 1.116 247 M CB 0.190 32.766 32.600 -0.040 0.000 1.632 247 M HN 0.248 nan 8.290 nan 0.000 0.469 248 E N 6.369 126.512 120.200 -0.096 0.000 2.134 248 E HA 0.455 5.119 4.350 0.523 0.000 0.278 248 E C -1.161 175.240 176.600 -0.330 0.000 0.959 248 E CA -0.336 55.927 56.400 -0.228 0.000 0.783 248 E CB 1.630 31.294 29.700 -0.060 0.000 1.095 248 E HN 0.684 nan 8.360 nan 0.000 0.399 249 I N 3.709 123.937 120.570 -0.571 0.000 2.418 249 I HA 0.321 4.805 4.170 0.523 0.000 0.287 249 I C -1.007 174.719 176.117 -0.651 0.000 1.008 249 I CA -0.748 60.298 61.300 -0.423 0.000 1.104 249 I CB 0.911 38.787 38.000 -0.207 0.000 1.264 249 I HN 0.400 nan 8.210 nan 0.000 0.438 250 F N 5.794 125.753 119.950 0.015 0.000 2.382 250 F HA 0.429 5.288 4.527 0.554 0.000 0.361 250 F C 0.007 175.827 175.800 0.033 0.000 1.109 250 F CA -0.931 57.082 58.000 0.023 0.000 1.031 250 F CB 1.513 40.522 39.000 0.014 0.000 1.234 250 F HN 0.018 nan 8.300 nan 0.000 0.445 251 V N 2.998 123.004 119.914 0.153 0.000 2.432 251 V HA 0.120 4.554 4.120 0.523 0.000 0.275 251 V C 0.048 176.214 176.094 0.119 0.000 1.043 251 V CA -1.034 61.338 62.300 0.120 0.000 0.925 251 V CB 0.977 32.857 31.823 0.096 0.000 0.985 251 V HN 0.563 nan 8.190 nan 0.000 0.466 252 D N 4.689 125.148 120.400 0.098 0.000 2.426 252 D HA 0.041 4.995 4.640 0.523 0.000 0.261 252 D C 0.070 176.416 176.300 0.075 0.000 1.245 252 D CA 0.040 54.087 54.000 0.079 0.000 0.917 252 D CB 0.576 41.412 40.800 0.061 0.000 1.123 252 D HN 0.730 nan 8.370 nan 0.000 0.508 253 D N 1.738 122.184 120.400 0.077 0.000 2.515 253 D HA -0.072 4.882 4.640 0.523 0.000 0.230 253 D C 0.086 176.427 176.300 0.069 0.000 1.181 253 D CA 0.127 54.172 54.000 0.076 0.000 0.875 253 D CB 0.210 41.053 40.800 0.073 0.000 1.213 253 D HN 0.297 nan 8.370 nan 0.000 0.478 254 E N -0.116 120.129 120.200 0.075 0.000 2.653 254 E HA 0.081 4.745 4.350 0.523 0.000 0.264 254 E C 0.077 176.710 176.600 0.054 0.000 0.949 254 E CA 0.165 56.607 56.400 0.070 0.000 0.953 254 E CB -0.302 29.449 29.700 0.085 0.000 0.925 254 E HN 0.529 nan 8.360 nan 0.000 0.475 255 T N 0.941 115.521 114.554 0.043 0.000 2.754 255 T HA 0.072 4.736 4.350 0.523 0.000 0.282 255 T C 0.243 174.958 174.700 0.024 0.000 0.923 255 T CA -0.862 61.257 62.100 0.032 0.000 1.164 255 T CB 0.496 69.378 68.868 0.024 0.000 0.873 255 T HN 0.408 nan 8.240 nan 0.000 0.537 256 K N 3.040 123.455 120.400 0.026 0.000 2.542 256 K HA 0.191 4.825 4.320 0.523 0.000 0.276 256 K C -0.166 176.435 176.600 0.003 0.000 0.963 256 K CA -0.146 56.151 56.287 0.016 0.000 0.975 256 K CB 0.154 32.678 32.500 0.038 0.000 0.901 256 K HN 0.649 nan 8.250 nan 0.000 0.506 257 L N 1.574 122.780 121.223 -0.028 0.000 2.400 257 L HA 0.512 5.166 4.340 0.523 0.000 0.264 257 L C 0.215 177.095 176.870 0.017 0.000 1.061 257 L CA -0.725 54.098 54.840 -0.028 0.000 0.799 257 L CB 1.668 43.669 42.059 -0.097 0.000 1.240 257 L HN 0.866 nan 8.230 nan 0.000 0.461 258 T N -2.550 112.017 114.554 0.023 0.000 2.906 258 T HA 0.537 5.201 4.350 0.523 0.000 0.295 258 T C 0.271 174.986 174.700 0.024 0.000 1.075 258 T CA -0.807 61.329 62.100 0.060 0.000 1.005 258 T CB 1.292 70.218 68.868 0.097 0.000 1.136 258 T HN 0.434 nan 8.240 nan 0.000 0.498 259 L N -0.053 121.185 121.223 0.024 0.000 2.607 259 L HA 0.241 4.895 4.340 0.523 0.000 0.228 259 L C 0.905 177.800 176.870 0.042 0.000 1.123 259 L CA -0.323 54.505 54.840 -0.021 0.000 0.890 259 L CB -0.587 41.421 42.059 -0.084 0.000 1.103 259 L HN 0.798 nan 8.230 nan 0.000 0.468 260 H N 1.196 120.267 119.070 0.003 0.000 3.157 260 H HA 0.191 5.061 4.556 0.523 0.000 0.299 260 H C 1.206 176.539 175.328 0.009 0.000 0.961 260 H CA 0.816 56.871 56.048 0.013 0.000 1.428 260 H CB 0.313 30.088 29.762 0.022 0.000 1.459 260 H HN 0.316 nan 8.280 nan 0.000 0.566 261 G N 3.683 112.219 108.800 -0.440 0.000 2.175 261 G HA2 -0.233 4.041 3.960 0.523 0.000 0.244 261 G HA3 -0.233 4.041 3.960 0.523 0.000 0.244 261 G C 0.021 174.837 174.900 -0.139 0.000 0.982 261 G CA 0.147 45.039 45.100 -0.347 0.000 0.641 261 G HN 0.660 nan 8.290 nan 0.000 0.527 262 L N 0.849 122.013 121.223 -0.098 0.000 2.357 262 L HA 0.530 5.184 4.340 0.523 0.000 0.273 262 L C 0.307 177.125 176.870 -0.086 0.000 1.080 262 L CA -0.978 53.823 54.840 -0.065 0.000 0.803 262 L CB 1.159 43.178 42.059 -0.065 0.000 1.174 262 L HN 0.018 nan 8.230 nan 0.000 0.443 263 Q N 3.095 122.849 119.800 -0.076 0.000 2.278 263 Q HA 0.374 5.028 4.340 0.523 0.000 0.257 263 Q C -1.092 174.730 176.000 -0.295 0.000 0.928 263 Q CA -0.153 55.551 55.803 -0.165 0.000 0.932 263 Q CB 1.891 30.636 28.738 0.013 0.000 1.221 263 Q HN 0.523 nan 8.270 nan 0.000 0.434 264 Q N 2.441 121.922 119.800 -0.531 0.000 2.337 264 Q HA 0.611 5.265 4.340 0.523 0.000 0.270 264 Q C -1.181 174.423 176.000 -0.661 0.000 1.043 264 Q CA -0.419 55.146 55.803 -0.396 0.000 0.794 264 Q CB 1.954 30.612 28.738 -0.134 0.000 1.281 264 Q HN 0.521 nan 8.270 nan 0.000 0.446 265 Y N 0.340 120.662 120.300 0.037 0.000 2.677 265 Y HA 0.598 5.463 4.550 0.524 0.000 0.334 265 Y C -0.948 175.024 175.900 0.120 0.000 1.154 265 Y CA -1.187 56.921 58.100 0.014 0.000 1.070 265 Y CB 1.602 40.021 38.460 -0.069 0.000 1.294 265 Y HN 0.626 nan 8.280 nan 0.000 0.475 266 Y N -2.092 118.369 120.300 0.267 0.000 2.625 266 Y HA 0.880 5.744 4.550 0.523 0.000 0.338 266 Y C -2.168 173.850 175.900 0.198 0.000 1.123 266 Y CA -1.835 56.396 58.100 0.219 0.000 1.046 266 Y CB 1.075 39.627 38.460 0.153 0.000 1.299 266 Y HN 0.319 nan 8.280 nan 0.000 0.464 267 V N 2.316 122.493 119.914 0.439 0.000 2.623 267 V HA 0.419 4.853 4.120 0.523 0.000 0.304 267 V C -0.961 175.276 176.094 0.238 0.000 1.054 267 V CA -1.333 61.105 62.300 0.230 0.000 0.882 267 V CB 1.739 33.630 31.823 0.114 0.000 1.002 267 V HN 0.721 nan 8.190 nan 0.000 0.424 268 K N 6.104 126.625 120.400 0.201 0.000 2.248 268 K HA 0.810 5.444 4.320 0.523 0.000 0.281 268 K C -0.662 175.930 176.600 -0.014 0.000 1.054 268 K CA -0.181 56.174 56.287 0.113 0.000 0.903 268 K CB 0.975 33.561 32.500 0.143 0.000 1.077 268 K HN 0.699 nan 8.250 nan 0.000 0.474 269 L N -1.029 120.149 121.223 -0.075 0.000 2.622 269 L HA 0.600 5.254 4.340 0.523 0.000 0.258 269 L C -1.248 175.553 176.870 -0.114 0.000 0.996 269 L CA -1.526 53.237 54.840 -0.129 0.000 0.858 269 L CB 1.374 43.278 42.059 -0.258 0.000 1.449 269 L HN 0.127 nan 8.230 nan 0.000 0.411 270 K N 0.749 121.092 120.400 -0.095 0.000 2.180 270 K HA 0.151 4.785 4.320 0.523 0.000 0.251 270 K C 0.274 176.817 176.600 -0.094 0.000 1.014 270 K CA 0.175 56.420 56.287 -0.071 0.000 0.913 270 K CB 0.725 33.196 32.500 -0.050 0.000 1.008 270 K HN 0.762 nan 8.250 nan 0.000 0.490 271 D N 0.483 120.847 120.400 -0.061 0.000 2.117 271 D HA -0.164 4.790 4.640 0.523 0.000 0.197 271 D C 0.946 177.220 176.300 -0.044 0.000 0.987 271 D CA 1.175 55.141 54.000 -0.058 0.000 0.829 271 D CB 0.023 40.815 40.800 -0.013 0.000 0.961 271 D HN 0.611 nan 8.370 nan 0.000 0.460 272 N N 0.264 118.948 118.700 -0.027 0.000 2.515 272 N HA -0.091 4.963 4.740 0.523 0.000 0.191 272 N C 0.663 176.157 175.510 -0.027 0.000 1.182 272 N CA 0.472 53.516 53.050 -0.010 0.000 0.879 272 N CB -0.057 38.426 38.487 -0.006 0.000 0.984 272 N HN 0.334 nan 8.380 nan 0.000 0.453 273 E N -0.207 119.953 120.200 -0.065 0.000 2.489 273 E HA 0.145 4.809 4.350 0.523 0.000 0.204 273 E C 1.089 177.611 176.600 -0.130 0.000 1.006 273 E CA -0.169 56.178 56.400 -0.088 0.000 0.936 273 E CB 0.375 30.007 29.700 -0.114 0.000 1.002 273 E HN 0.345 nan 8.360 nan 0.000 0.488 274 K N 0.907 121.219 120.400 -0.146 0.000 2.026 274 K HA -0.104 4.530 4.320 0.523 0.000 0.208 274 K C 1.724 178.411 176.600 0.146 0.000 1.048 274 K CA 1.143 57.325 56.287 -0.175 0.000 0.929 274 K CB -0.004 32.288 32.500 -0.348 0.000 0.713 274 K HN 0.003 nan 8.250 nan 0.000 0.439 275 N N 0.999 119.841 118.700 0.237 0.000 2.104 275 N HA -0.191 4.863 4.740 0.523 0.000 0.190 275 N C 1.811 177.504 175.510 0.305 0.000 1.024 275 N CA 1.229 54.490 53.050 0.351 0.000 0.853 275 N CB -0.269 38.331 38.487 0.187 0.000 1.008 275 N HN 0.128 nan 8.380 nan 0.000 0.424 276 R N 1.362 121.935 120.500 0.121 0.000 2.073 276 R HA -0.084 4.570 4.340 0.523 0.000 0.234 276 R C 2.015 178.400 176.300 0.142 0.000 1.134 276 R CA 1.526 57.682 56.100 0.094 0.000 0.952 276 R CB -0.260 30.054 30.300 0.023 0.000 0.850 276 R HN -0.036 nan 8.270 nan 0.000 0.433 277 K N 0.186 120.630 120.400 0.073 0.000 2.026 277 K HA -0.115 4.519 4.320 0.523 0.000 0.208 277 K C 1.871 178.584 176.600 0.189 0.000 1.048 277 K CA 1.564 57.883 56.287 0.053 0.000 0.929 277 K CB -0.671 31.720 32.500 -0.181 0.000 0.713 277 K HN 0.228 nan 8.250 nan 0.000 0.439 278 L N -0.016 121.375 121.223 0.279 0.000 1.970 278 L HA -0.083 4.571 4.340 0.523 0.000 0.212 278 L C 2.001 178.821 176.870 -0.084 0.000 1.071 278 L CA 1.851 56.748 54.840 0.095 0.000 0.751 278 L CB -0.773 41.338 42.059 0.087 0.000 0.889 278 L HN 0.236 nan 8.230 nan 0.000 0.432 279 F N 0.087 120.002 119.950 -0.059 0.000 2.126 279 F HA -0.238 4.603 4.527 0.523 0.000 0.299 279 F C 2.312 178.147 175.800 0.058 0.000 1.096 279 F CA 1.575 59.549 58.000 -0.043 0.000 1.255 279 F CB -0.531 38.498 39.000 0.047 0.000 0.997 279 F HN 0.203 nan 8.300 nan 0.000 0.479 280 D N 0.247 120.793 120.400 0.245 0.000 2.117 280 D HA -0.146 4.808 4.640 0.523 0.000 0.197 280 D C 2.410 178.812 176.300 0.169 0.000 0.987 280 D CA 1.110 55.223 54.000 0.189 0.000 0.829 280 D CB -0.508 40.376 40.800 0.140 0.000 0.961 280 D HN 0.219 nan 8.370 nan 0.000 0.460 281 L N 0.206 121.521 121.223 0.154 0.000 2.083 281 L HA -0.116 4.538 4.340 0.523 0.000 0.209 281 L C 2.464 179.457 176.870 0.205 0.000 1.083 281 L CA 0.521 55.476 54.840 0.191 0.000 0.752 281 L CB -0.258 41.970 42.059 0.282 0.000 0.899 281 L HN 0.068 nan 8.230 nan 0.000 0.433 282 L N -0.637 120.637 121.223 0.086 0.000 2.141 282 L HA -0.205 4.449 4.340 0.523 0.000 0.209 282 L C 2.041 179.146 176.870 0.391 0.000 1.094 282 L CA 0.910 55.828 54.840 0.129 0.000 0.763 282 L CB -0.513 41.322 42.059 -0.373 0.000 0.908 282 L HN 0.269 nan 8.230 nan 0.000 0.437 283 D N -0.663 119.929 120.400 0.320 0.000 2.183 283 D HA -0.104 4.850 4.640 0.523 0.000 0.203 283 D C 2.201 178.640 176.300 0.231 0.000 0.969 283 D CA 0.945 55.127 54.000 0.304 0.000 0.842 283 D CB 0.263 41.215 40.800 0.254 0.000 0.957 283 D HN 0.109 nan 8.370 nan 0.000 0.484 284 V N 0.344 120.390 119.914 0.219 0.000 2.575 284 V HA 0.050 4.484 4.120 0.523 0.000 0.242 284 V C 1.184 177.403 176.094 0.209 0.000 1.045 284 V CA 0.264 62.671 62.300 0.179 0.000 1.065 284 V CB 0.156 32.064 31.823 0.142 0.000 0.717 284 V HN 0.059 nan 8.190 nan 0.000 0.467 285 L N 1.509 122.899 121.223 0.277 0.000 2.367 285 L HA 0.200 4.854 4.340 0.523 0.000 0.275 285 L C 0.357 177.490 176.870 0.438 0.000 1.129 285 L CA 0.198 55.244 54.840 0.343 0.000 0.839 285 L CB 0.290 42.536 42.059 0.312 0.000 1.133 285 L HN 0.327 nan 8.230 nan 0.000 0.453 286 E N 3.772 124.193 120.200 0.369 0.000 2.343 286 E HA 0.533 5.197 4.350 0.523 0.000 0.269 286 E C -1.077 175.751 176.600 0.380 0.000 1.047 286 E CA -0.240 56.278 56.400 0.196 0.000 0.874 286 E CB 1.282 31.029 29.700 0.078 0.000 1.033 286 E HN 0.395 nan 8.360 nan 0.000 0.409 287 F N -0.447 119.616 119.950 0.189 0.000 2.744 287 F HA 0.330 5.171 4.527 0.524 0.000 0.311 287 F C -0.363 175.529 175.800 0.154 0.000 1.144 287 F CA -0.968 57.148 58.000 0.194 0.000 0.938 287 F CB 0.744 39.881 39.000 0.228 0.000 1.292 287 F HN 0.150 nan 8.300 nan 0.000 0.444 288 N N -0.295 118.601 118.700 0.326 0.000 2.333 288 N HA 0.186 5.240 4.740 0.523 0.000 0.183 288 N C -0.712 175.109 175.510 0.519 0.000 1.030 288 N CA 0.517 53.712 53.050 0.241 0.000 0.867 288 N CB 0.167 38.675 38.487 0.034 0.000 1.027 288 N HN 0.599 nan 8.380 nan 0.000 0.435 289 Q N -0.091 120.001 119.800 0.486 0.000 2.456 289 Q HA 0.647 5.301 4.340 0.523 0.000 0.283 289 Q C -1.655 174.548 176.000 0.338 0.000 1.084 289 Q CA -0.748 55.325 55.803 0.451 0.000 0.801 289 Q CB 3.481 32.350 28.738 0.218 0.000 1.434 289 Q HN -0.148 nan 8.270 nan 0.000 0.419 290 V N 1.070 121.133 119.914 0.248 0.000 2.925 290 V HA 0.508 4.942 4.120 0.523 0.000 0.311 290 V C -1.037 175.103 176.094 0.078 0.000 1.104 290 V CA -0.721 61.607 62.300 0.047 0.000 0.954 290 V CB 2.411 34.053 31.823 -0.301 0.000 1.022 290 V HN 0.524 nan 8.190 nan 0.000 0.427 291 V N 5.180 125.103 119.914 0.014 0.000 2.495 291 V HA 0.575 5.009 4.120 0.523 0.000 0.298 291 V C -0.498 175.468 176.094 -0.214 0.000 1.031 291 V CA -0.424 61.770 62.300 -0.177 0.000 0.871 291 V CB 1.813 33.530 31.823 -0.176 0.000 0.988 291 V HN 0.661 nan 8.190 nan 0.000 0.432 292 I N 4.817 125.165 120.570 -0.369 0.000 2.389 292 I HA 0.478 4.962 4.170 0.523 0.000 0.288 292 I C -1.026 174.862 176.117 -0.383 0.000 0.999 292 I CA -0.230 60.919 61.300 -0.252 0.000 1.129 292 I CB 1.564 39.395 38.000 -0.283 0.000 1.288 292 I HN 0.407 nan 8.210 nan 0.000 0.444 293 F N 6.197 126.129 119.950 -0.029 0.000 2.420 293 F HA 0.597 5.438 4.527 0.523 0.000 0.342 293 F C 0.344 176.153 175.800 0.016 0.000 1.113 293 F CA -0.713 57.273 58.000 -0.023 0.000 1.059 293 F CB 1.726 40.717 39.000 -0.015 0.000 1.128 293 F HN 0.169 nan 8.300 nan 0.000 0.475 294 V N 0.642 120.654 119.914 0.163 0.000 3.126 294 V HA 0.514 4.948 4.120 0.523 0.000 0.314 294 V C 0.305 176.475 176.094 0.127 0.000 1.138 294 V CA -1.122 61.260 62.300 0.137 0.000 1.034 294 V CB 2.053 33.877 31.823 0.001 0.000 1.075 294 V HN 0.819 nan 8.190 nan 0.000 0.442 295 K N 0.875 121.347 120.400 0.119 0.000 2.365 295 K HA 0.264 4.898 4.320 0.523 0.000 0.197 295 K C 0.622 177.249 176.600 0.044 0.000 1.042 295 K CA 0.868 57.204 56.287 0.081 0.000 0.987 295 K CB 0.094 32.643 32.500 0.082 0.000 0.779 295 K HN 0.988 nan 8.250 nan 0.000 0.484 296 S N -1.078 114.638 115.700 0.027 0.000 2.651 296 S HA 0.300 5.084 4.470 0.523 0.000 0.279 296 S C 0.847 175.414 174.600 -0.054 0.000 1.148 296 S CA -0.898 57.295 58.200 -0.011 0.000 0.837 296 S CB 1.688 64.880 63.200 -0.014 0.000 1.138 296 S HN -0.167 nan 8.310 nan 0.000 0.478 297 V N 1.450 121.294 119.914 -0.117 0.000 2.358 297 V HA -0.135 4.299 4.120 0.523 0.000 0.246 297 V C 2.941 178.885 176.094 -0.251 0.000 1.047 297 V CA 2.124 64.251 62.300 -0.288 0.000 1.035 297 V CB -0.867 30.705 31.823 -0.419 0.000 0.658 297 V HN 0.956 nan 8.190 nan 0.000 0.452 298 Q N 0.393 120.100 119.800 -0.154 0.000 2.061 298 Q HA -0.227 4.427 4.340 0.523 0.000 0.204 298 Q C 2.447 178.404 176.000 -0.072 0.000 0.984 298 Q CA 1.741 57.483 55.803 -0.103 0.000 0.846 298 Q CB -0.195 28.506 28.738 -0.062 0.000 0.902 298 Q HN 0.523 nan 8.270 nan 0.000 0.421 299 R N -0.247 120.222 120.500 -0.052 0.000 2.075 299 R HA -0.095 4.559 4.340 0.523 0.000 0.232 299 R C 2.559 178.805 176.300 -0.090 0.000 1.126 299 R CA 1.121 57.197 56.100 -0.041 0.000 0.963 299 R CB -1.443 28.860 30.300 0.006 0.000 0.858 299 R HN 0.382 nan 8.270 nan 0.000 0.435 300 C N 1.045 120.295 119.300 -0.084 0.000 2.432 300 C HA -0.039 4.735 4.460 0.523 0.000 0.277 300 C C 2.747 177.707 174.990 -0.051 0.000 1.249 300 C CA 0.461 59.434 59.018 -0.075 0.000 1.725 300 C CB -0.989 26.746 27.740 -0.008 0.000 2.028 300 C HN 0.391 nan 8.230 nan 0.000 0.477 301 I N 1.272 121.816 120.570 -0.043 0.000 2.226 301 I HA -0.159 4.325 4.170 0.523 0.000 0.245 301 I C 2.852 178.955 176.117 -0.023 0.000 1.100 301 I CA 1.664 62.958 61.300 -0.011 0.000 1.374 301 I CB -0.624 37.353 38.000 -0.037 0.000 1.057 301 I HN 0.434 nan 8.210 nan 0.000 0.413 302 A N 0.732 123.529 122.820 -0.038 0.000 1.855 302 A HA -0.204 4.430 4.320 0.523 0.000 0.215 302 A C 2.244 179.810 177.584 -0.029 0.000 1.191 302 A CA 1.425 53.447 52.037 -0.025 0.000 0.613 302 A CB -0.871 18.117 19.000 -0.020 0.000 0.829 302 A HN 0.355 nan 8.150 nan 0.000 0.442 303 L N -0.097 121.077 121.223 -0.082 0.000 2.042 303 L HA -0.100 4.554 4.340 0.523 0.000 0.210 303 L C 2.672 179.498 176.870 -0.073 0.000 1.076 303 L CA 2.282 57.050 54.840 -0.119 0.000 0.749 303 L CB -0.809 41.053 42.059 -0.328 0.000 0.893 303 L HN 0.358 nan 8.230 nan 0.000 0.432 304 A N -1.258 121.513 122.820 -0.081 0.000 1.902 304 A HA -0.274 4.360 4.320 0.523 0.000 0.217 304 A C 2.324 179.911 177.584 0.005 0.000 1.181 304 A CA 1.780 53.785 52.037 -0.054 0.000 0.623 304 A CB -0.704 18.265 19.000 -0.053 0.000 0.818 304 A HN 0.660 nan 8.150 nan 0.000 0.443 305 Q N -0.877 118.931 119.800 0.014 0.000 2.084 305 Q HA -0.184 4.470 4.340 0.523 0.000 0.202 305 Q C 2.036 178.077 176.000 0.068 0.000 0.978 305 Q CA 1.721 57.545 55.803 0.034 0.000 0.844 305 Q CB -0.233 28.519 28.738 0.023 0.000 0.898 305 Q HN 0.542 nan 8.270 nan 0.000 0.426 306 L N 0.798 122.070 121.223 0.082 0.000 2.017 306 L HA -0.180 4.474 4.340 0.523 0.000 0.208 306 L C 2.113 179.152 176.870 0.282 0.000 1.073 306 L CA 1.594 56.517 54.840 0.138 0.000 0.745 306 L CB -0.634 41.506 42.059 0.134 0.000 0.894 306 L HN 0.279 nan 8.230 nan 0.000 0.432 307 L N -1.741 119.655 121.223 0.288 0.000 1.989 307 L HA -0.233 4.421 4.340 0.523 0.000 0.211 307 L C 2.464 179.523 176.870 0.314 0.000 1.071 307 L CA 1.322 56.363 54.840 0.335 0.000 0.749 307 L CB -0.723 41.360 42.059 0.040 0.000 0.890 307 L HN 0.100 nan 8.230 nan 0.000 0.431 308 V N -0.145 119.873 119.914 0.174 0.000 2.324 308 V HA -0.324 4.109 4.120 0.523 0.000 0.250 308 V C 2.367 178.531 176.094 0.116 0.000 1.060 308 V CA 2.010 64.385 62.300 0.125 0.000 1.042 308 V CB -0.528 31.338 31.823 0.071 0.000 0.650 308 V HN 0.475 nan 8.190 nan 0.000 0.450 309 E N -0.619 119.652 120.200 0.118 0.000 2.150 309 E HA -0.184 4.479 4.350 0.523 0.000 0.193 309 E C 1.910 178.572 176.600 0.104 0.000 0.985 309 E CA 0.711 57.163 56.400 0.087 0.000 0.814 309 E CB -0.069 29.671 29.700 0.067 0.000 0.752 309 E HN 0.508 nan 8.360 nan 0.000 0.466 310 Q N 0.388 120.309 119.800 0.201 0.000 2.282 310 Q HA 0.053 4.707 4.340 0.523 0.000 0.205 310 Q C -0.529 175.527 176.000 0.093 0.000 0.915 310 Q CA 0.075 56.022 55.803 0.239 0.000 0.949 310 Q CB -0.096 28.996 28.738 0.591 0.000 1.035 310 Q HN 0.301 nan 8.270 nan 0.000 0.484 311 N N -0.389 118.337 118.700 0.043 0.000 2.754 311 N HA -0.201 4.853 4.740 0.523 0.000 0.248 311 N C -1.289 174.117 175.510 -0.173 0.000 1.093 311 N CA 0.198 53.205 53.050 -0.072 0.000 0.699 311 N CB -1.139 37.268 38.487 -0.134 0.000 1.016 311 N HN 0.099 nan 8.380 nan 0.000 0.552 312 F N 0.057 120.052 119.950 0.075 0.000 2.449 312 F HA 0.343 5.184 4.527 0.523 0.000 0.344 312 F C -2.096 173.722 175.800 0.030 0.000 1.180 312 F CA -2.332 55.700 58.000 0.054 0.000 1.209 312 F CB 1.007 40.011 39.000 0.007 0.000 1.440 312 F HN -0.200 nan 8.300 nan 0.000 0.526 313 P HA 0.038 nan 4.420 nan 0.000 0.253 313 P C -0.413 176.948 177.300 0.102 0.000 1.159 313 P CA 0.586 63.743 63.100 0.094 0.000 0.779 313 P CB 0.416 32.143 31.700 0.045 0.000 0.745 314 A N 4.281 127.140 122.820 0.065 0.000 2.430 314 A HA 0.842 5.476 4.320 0.523 0.000 0.300 314 A C -1.043 176.532 177.584 -0.015 0.000 1.124 314 A CA -0.816 51.230 52.037 0.015 0.000 0.766 314 A CB 1.377 20.360 19.000 -0.028 0.000 1.328 314 A HN 0.534 nan 8.150 nan 0.000 0.424 315 I N 0.018 120.543 120.570 -0.076 0.000 2.647 315 I HA 0.718 5.202 4.170 0.523 0.000 0.295 315 I C -0.318 175.721 176.117 -0.131 0.000 1.078 315 I CA -0.859 60.393 61.300 -0.080 0.000 1.048 315 I CB 1.920 39.884 38.000 -0.061 0.000 1.239 315 I HN 0.833 nan 8.210 nan 0.000 0.421 316 A N 8.069 130.838 122.820 -0.085 0.000 2.317 316 A HA 0.810 5.444 4.320 0.523 0.000 0.327 316 A C -0.985 176.531 177.584 -0.113 0.000 1.178 316 A CA -0.510 51.480 52.037 -0.078 0.000 0.817 316 A CB 0.843 19.849 19.000 0.009 0.000 1.189 316 A HN 0.651 nan 8.150 nan 0.000 0.489 317 I N 3.610 124.107 120.570 -0.122 0.000 2.503 317 I HA 0.334 4.818 4.170 0.523 0.000 0.282 317 I C -0.751 175.293 176.117 -0.121 0.000 1.059 317 I CA -0.452 60.754 61.300 -0.157 0.000 1.081 317 I CB 1.650 39.614 38.000 -0.060 0.000 1.210 317 I HN 1.000 nan 8.210 nan 0.000 0.450 318 H N 3.632 122.670 119.070 -0.053 0.000 2.907 318 H HA 0.491 5.361 4.556 0.523 0.000 0.361 318 H C 0.393 175.688 175.328 -0.055 0.000 1.194 318 H CA -1.529 54.485 56.048 -0.057 0.000 1.152 318 H CB 0.731 30.465 29.762 -0.046 0.000 1.867 318 H HN 0.444 nan 8.280 nan 0.000 0.561 319 R N 0.096 120.688 120.500 0.154 0.000 2.395 319 R HA 0.076 4.730 4.340 0.523 0.000 0.203 319 R C 0.131 176.513 176.300 0.137 0.000 1.076 319 R CA 0.997 57.142 56.100 0.076 0.000 1.059 319 R CB -0.480 29.836 30.300 0.027 0.000 0.860 319 R HN 0.681 nan 8.270 nan 0.000 0.476 320 G N 0.737 109.753 108.800 0.360 0.000 4.222 320 G HA2 0.354 4.628 3.960 0.523 0.000 0.301 320 G HA3 0.354 4.628 3.960 0.523 0.000 0.301 320 G C -0.467 174.571 174.900 0.231 0.000 1.171 320 G CA -0.557 44.711 45.100 0.281 0.000 0.937 320 G HN 0.114 nan 8.290 nan 0.000 0.557 321 M N 0.268 119.910 119.600 0.070 0.000 2.518 321 M HA 0.378 5.171 4.480 0.523 0.000 0.300 321 M C -2.742 173.565 176.300 0.012 0.000 1.175 321 M CA -1.933 53.355 55.300 -0.020 0.000 0.890 321 M CB 2.985 35.473 32.600 -0.186 0.000 1.710 321 M HN -0.188 nan 8.290 nan 0.000 0.453 322 P HA 0.029 nan 4.420 nan 0.000 0.268 322 P C -0.040 177.267 177.300 0.011 0.000 1.204 322 P CA 0.029 63.141 63.100 0.021 0.000 0.768 322 P CB 0.565 32.267 31.700 0.004 0.000 0.842 323 Q N 3.012 122.824 119.800 0.019 0.000 2.173 323 Q HA -0.300 4.354 4.340 0.523 0.000 0.208 323 Q C 1.644 177.670 176.000 0.044 0.000 0.989 323 Q CA 2.198 58.033 55.803 0.054 0.000 0.872 323 Q CB -0.020 28.749 28.738 0.050 0.000 0.909 323 Q HN 0.614 nan 8.270 nan 0.000 0.420 324 E N -0.489 119.696 120.200 -0.025 0.000 2.110 324 E HA -0.256 4.408 4.350 0.523 0.000 0.193 324 E C 1.782 178.362 176.600 -0.034 0.000 0.988 324 E CA 1.403 57.765 56.400 -0.064 0.000 0.804 324 E CB -0.215 29.425 29.700 -0.100 0.000 0.745 324 E HN 0.286 nan 8.360 nan 0.000 0.458 325 E N 1.346 121.537 120.200 -0.016 0.000 2.076 325 E HA -0.066 4.598 4.350 0.523 0.000 0.190 325 E C 2.101 178.713 176.600 0.020 0.000 0.979 325 E CA 1.055 57.447 56.400 -0.013 0.000 0.807 325 E CB 0.020 29.703 29.700 -0.028 0.000 0.761 325 E HN 0.248 nan 8.360 nan 0.000 0.454 326 R N -0.225 120.309 120.500 0.057 0.000 2.081 326 R HA -0.042 4.612 4.340 0.523 0.000 0.235 326 R C 2.511 178.989 176.300 0.297 0.000 1.131 326 R CA 1.453 57.645 56.100 0.153 0.000 0.960 326 R CB -0.392 30.005 30.300 0.161 0.000 0.856 326 R HN 0.227 nan 8.270 nan 0.000 0.436 327 L N -0.269 121.084 121.223 0.218 0.000 2.056 327 L HA -0.163 4.491 4.340 0.523 0.000 0.207 327 L C 2.611 179.492 176.870 0.019 0.000 1.078 327 L CA 1.195 56.066 54.840 0.052 0.000 0.749 327 L CB -0.429 41.596 42.059 -0.056 0.000 0.901 327 L HN 0.231 nan 8.230 nan 0.000 0.433 328 S N -0.354 115.348 115.700 0.003 0.000 2.402 328 S HA -0.136 4.648 4.470 0.523 0.000 0.229 328 S C 2.119 176.735 174.600 0.026 0.000 1.021 328 S CA 1.020 59.211 58.200 -0.015 0.000 0.974 328 S CB -0.037 63.144 63.200 -0.031 0.000 0.800 328 S HN 0.313 nan 8.310 nan 0.000 0.484 329 R N -1.044 119.495 120.500 0.065 0.000 2.075 329 R HA -0.008 4.646 4.340 0.523 0.000 0.226 329 R C 2.098 178.490 176.300 0.154 0.000 1.114 329 R CA 1.365 57.514 56.100 0.081 0.000 0.972 329 R CB -0.575 29.758 30.300 0.056 0.000 0.869 329 R HN 0.515 nan 8.270 nan 0.000 0.437 330 Y N 1.799 122.143 120.300 0.074 0.000 2.352 330 Y HA -0.162 4.703 4.550 0.525 0.000 0.292 330 Y C 2.416 178.379 175.900 0.104 0.000 1.136 330 Y CA 1.280 59.451 58.100 0.119 0.000 1.227 330 Y CB 0.004 38.531 38.460 0.111 0.000 0.991 330 Y HN -0.023 nan 8.280 nan 0.000 0.545 331 Q N 0.323 120.136 119.800 0.022 0.000 2.083 331 Q HA -0.168 4.486 4.340 0.523 0.000 0.198 331 Q C 2.070 178.042 176.000 -0.046 0.000 0.969 331 Q CA 1.679 57.447 55.803 -0.058 0.000 0.838 331 Q CB -0.178 28.532 28.738 -0.047 0.000 0.900 331 Q HN 0.634 nan 8.270 nan 0.000 0.436 332 Q N -0.785 119.019 119.800 0.006 0.000 2.096 332 Q HA -0.171 4.483 4.340 0.523 0.000 0.204 332 Q C 1.872 177.900 176.000 0.047 0.000 0.982 332 Q CA 1.425 57.240 55.803 0.020 0.000 0.850 332 Q CB -0.266 28.494 28.738 0.037 0.000 0.901 332 Q HN 0.243 nan 8.270 nan 0.000 0.422 333 F N 1.717 121.598 119.950 -0.115 0.000 2.134 333 F HA -0.164 4.676 4.527 0.523 0.000 0.299 333 F C 1.868 177.592 175.800 -0.126 0.000 1.097 333 F CA 1.430 59.357 58.000 -0.123 0.000 1.264 333 F CB -0.028 38.882 39.000 -0.151 0.000 1.001 333 F HN -0.128 nan 8.300 nan 0.000 0.479 334 K N -0.151 120.112 120.400 -0.229 0.000 2.032 334 K HA -0.224 4.410 4.320 0.523 0.000 0.209 334 K C 1.357 177.873 176.600 -0.141 0.000 1.048 334 K CA 1.912 58.046 56.287 -0.256 0.000 0.927 334 K CB -0.560 31.806 32.500 -0.223 0.000 0.712 334 K HN 0.186 nan 8.250 nan 0.000 0.441 335 D N 0.080 120.430 120.400 -0.083 0.000 2.400 335 D HA -0.102 4.852 4.640 0.523 0.000 0.242 335 D C -0.207 176.123 176.300 0.049 0.000 1.077 335 D CA 0.328 54.316 54.000 -0.020 0.000 0.943 335 D CB -0.456 40.331 40.800 -0.022 0.000 0.882 335 D HN 0.130 nan 8.370 nan 0.000 0.529 336 F N 0.249 120.069 119.950 -0.217 0.000 3.004 336 F HA -0.329 4.511 4.527 0.523 0.000 0.264 336 F C 1.214 176.948 175.800 -0.110 0.000 0.979 336 F CA 0.529 58.398 58.000 -0.219 0.000 0.896 336 F CB -1.385 37.518 39.000 -0.162 0.000 0.813 336 F HN 0.127 nan 8.300 nan 0.000 0.804 337 Q N 0.264 119.946 119.800 -0.196 0.000 2.187 337 Q HA 0.044 4.697 4.340 0.523 0.000 0.199 337 Q C 0.550 176.415 176.000 -0.225 0.000 0.957 337 Q CA 1.177 56.879 55.803 -0.168 0.000 0.857 337 Q CB 0.355 29.062 28.738 -0.051 0.000 0.929 337 Q HN 0.644 nan 8.270 nan 0.000 0.453 338 R N -1.368 119.025 120.500 -0.179 0.000 2.774 338 R HA 0.383 5.037 4.340 0.523 0.000 0.272 338 R C 0.128 176.420 176.300 -0.013 0.000 1.000 338 R CA -0.658 55.394 56.100 -0.081 0.000 0.906 338 R CB 1.014 31.363 30.300 0.081 0.000 1.227 338 R HN -0.023 nan 8.270 nan 0.000 0.468 339 R N 0.402 120.951 120.500 0.081 0.000 2.246 339 R HA 0.287 4.941 4.340 0.523 0.000 0.199 339 R C 0.318 176.883 176.300 0.443 0.000 0.984 339 R CA 0.798 57.064 56.100 0.277 0.000 1.015 339 R CB 0.227 30.745 30.300 0.365 0.000 0.930 339 R HN 0.392 nan 8.270 nan 0.000 0.475 340 I N 1.298 122.078 120.570 0.350 0.000 2.498 340 I HA 0.237 4.721 4.170 0.523 0.000 0.290 340 I C -1.306 174.723 176.117 -0.146 0.000 1.032 340 I CA -1.238 60.136 61.300 0.123 0.000 1.073 340 I CB 2.330 40.304 38.000 -0.043 0.000 1.251 340 I HN -0.144 nan 8.210 nan 0.000 0.426 341 L N 8.192 129.124 121.223 -0.485 0.000 2.305 341 L HA 0.610 5.264 4.340 0.523 0.000 0.284 341 L C -0.971 175.608 176.870 -0.486 0.000 1.013 341 L CA -0.386 53.997 54.840 -0.761 0.000 0.819 341 L CB 1.650 42.860 42.059 -1.415 0.000 1.227 341 L HN 0.314 nan 8.230 nan 0.000 0.417 342 V N 5.120 124.814 119.914 -0.368 0.000 2.398 342 V HA 0.944 5.378 4.120 0.523 0.000 0.286 342 V C 0.183 176.110 176.094 -0.277 0.000 1.026 342 V CA 0.019 62.127 62.300 -0.320 0.000 0.868 342 V CB 0.828 32.505 31.823 -0.243 0.000 0.982 342 V HN 1.033 nan 8.190 nan 0.000 0.443 343 A N 2.928 125.562 122.820 -0.310 0.000 2.587 343 A HA 0.699 5.333 4.320 0.523 0.000 0.293 343 A C 0.617 178.186 177.584 -0.026 0.000 1.087 343 A CA 0.176 52.104 52.037 -0.183 0.000 0.692 343 A CB 1.740 20.596 19.000 -0.240 0.000 1.291 343 A HN 0.830 nan 8.150 nan 0.000 0.407 344 T N -1.315 113.267 114.554 0.047 0.000 2.978 344 T HA 0.243 4.907 4.350 0.523 0.000 0.262 344 T C 0.493 175.287 174.700 0.156 0.000 1.063 344 T CA 1.173 63.332 62.100 0.099 0.000 1.140 344 T CB -0.515 68.390 68.868 0.060 0.000 0.886 344 T HN 1.654 nan 8.240 nan 0.000 0.470 345 N N -0.617 118.158 118.700 0.125 0.000 4.046 345 N HA 0.322 5.376 4.740 0.523 0.000 0.217 345 N C -1.281 174.214 175.510 -0.026 0.000 1.317 345 N CA -0.877 52.245 53.050 0.119 0.000 0.871 345 N CB 0.440 38.921 38.487 -0.010 0.000 1.461 345 N HN 0.162 nan 8.380 nan 0.000 0.489 346 L N -1.500 119.699 121.223 -0.039 0.000 2.760 346 L HA 0.601 5.255 4.340 0.523 0.000 0.213 346 L C 0.012 176.596 176.870 -0.477 0.000 2.003 346 L CA -0.702 53.988 54.840 -0.251 0.000 2.737 346 L CB 0.056 42.096 42.059 -0.031 0.000 2.794 346 L HN 0.493 nan 8.230 nan 0.000 0.633 347 F N 0.477 120.353 119.950 -0.123 0.000 2.850 347 F HA 0.448 5.287 4.527 0.519 0.000 0.306 347 F C 1.020 176.831 175.800 0.018 0.000 1.162 347 F CA -0.227 57.743 58.000 -0.050 0.000 1.327 347 F CB -0.352 38.612 39.000 -0.061 0.000 0.953 347 F HN 0.514 nan 8.300 nan 0.000 0.507 348 G N 1.363 110.257 108.800 0.157 0.000 2.591 348 G HA2 -0.357 3.917 3.960 0.523 0.000 0.278 348 G HA3 -0.357 3.917 3.960 0.523 0.000 0.278 348 G C 0.816 175.837 174.900 0.203 0.000 1.293 348 G CA 0.332 45.566 45.100 0.223 0.000 0.930 348 G HN 0.513 nan 8.290 nan 0.000 0.562 349 R N -1.193 119.417 120.500 0.183 0.000 3.977 349 R HA -0.119 4.535 4.340 0.523 0.000 0.428 349 R C 1.586 177.927 176.300 0.068 0.000 1.079 349 R CA 2.035 58.200 56.100 0.108 0.000 1.269 349 R CB -1.865 28.514 30.300 0.132 0.000 1.856 349 R HN 2.837 nan 8.270 nan 0.000 0.551 350 G N 0.331 109.171 108.800 0.067 0.000 2.860 350 G HA2 -0.233 4.041 3.960 0.523 0.000 0.553 350 G HA3 -0.233 4.041 3.960 0.523 0.000 0.553 350 G C -0.215 174.757 174.900 0.121 0.000 1.439 350 G CA -0.070 45.058 45.100 0.047 0.000 0.879 350 G HN 0.217 nan 8.290 nan 0.000 0.545 351 M N 2.063 121.739 119.600 0.126 0.000 2.390 351 M HA 0.262 5.056 4.480 0.523 0.000 0.353 351 M C 1.453 177.854 176.300 0.168 0.000 1.623 351 M CA 0.911 56.323 55.300 0.187 0.000 1.065 351 M CB 0.275 32.969 32.600 0.157 0.000 2.025 351 M HN 0.659 nan 8.290 nan 0.000 0.461 352 D N 4.616 125.150 120.400 0.223 0.000 2.433 352 D HA 0.062 5.016 4.640 0.523 0.000 0.211 352 D C -0.013 176.369 176.300 0.137 0.000 1.114 352 D CA 0.214 54.316 54.000 0.169 0.000 0.837 352 D CB -0.152 40.761 40.800 0.188 0.000 0.984 352 D HN 0.596 nan 8.370 nan 0.000 0.505 353 I N 1.892 122.555 120.570 0.156 0.000 2.301 353 I HA 0.095 4.579 4.170 0.523 0.000 0.292 353 I C 1.102 177.252 176.117 0.055 0.000 1.046 353 I CA -0.320 61.019 61.300 0.064 0.000 1.282 353 I CB 1.188 39.212 38.000 0.039 0.000 1.409 353 I HN -0.199 nan 8.210 nan 0.000 0.484 354 E N 4.839 125.055 120.200 0.027 0.000 2.409 354 E HA -0.116 4.548 4.350 0.523 0.000 0.198 354 E C 1.432 178.031 176.600 -0.001 0.000 1.024 354 E CA 0.708 57.127 56.400 0.032 0.000 0.861 354 E CB 0.158 29.886 29.700 0.048 0.000 0.788 354 E HN 0.534 nan 8.360 nan 0.000 0.521 355 R N 0.342 120.815 120.500 -0.045 0.000 2.276 355 R HA 0.083 4.737 4.340 0.523 0.000 0.196 355 R C 0.283 176.607 176.300 0.040 0.000 0.961 355 R CA 0.038 56.095 56.100 -0.070 0.000 1.024 355 R CB 0.477 30.654 30.300 -0.205 0.000 0.940 355 R HN -0.060 nan 8.270 nan 0.000 0.480 356 V N 3.167 123.129 119.914 0.079 0.000 2.439 356 V HA 0.007 4.441 4.120 0.523 0.000 0.271 356 V C 0.647 176.834 176.094 0.154 0.000 1.040 356 V CA 0.249 62.645 62.300 0.160 0.000 1.002 356 V CB 0.980 32.928 31.823 0.208 0.000 1.000 356 V HN 0.292 nan 8.190 nan 0.000 0.477 357 N N 4.596 123.414 118.700 0.198 0.000 2.294 357 N HA 0.313 5.367 4.740 0.523 0.000 0.186 357 N C 0.008 175.634 175.510 0.194 0.000 1.107 357 N CA 0.395 53.590 53.050 0.242 0.000 0.884 357 N CB 1.255 39.949 38.487 0.345 0.000 1.030 357 N HN 0.519 nan 8.380 nan 0.000 0.482 358 I N 0.235 120.847 120.570 0.070 0.000 2.619 358 I HA 0.512 4.996 4.170 0.523 0.000 0.292 358 I C -1.083 174.940 176.117 -0.157 0.000 1.100 358 I CA -1.119 60.092 61.300 -0.149 0.000 1.043 358 I CB 2.410 40.233 38.000 -0.296 0.000 1.239 358 I HN -0.221 nan 8.210 nan 0.000 0.420 359 A N 5.635 128.309 122.820 -0.242 0.000 2.319 359 A HA 0.822 5.456 4.320 0.523 0.000 0.310 359 A C -1.375 176.071 177.584 -0.231 0.000 1.152 359 A CA -0.280 51.701 52.037 -0.094 0.000 0.783 359 A CB 0.544 19.559 19.000 0.025 0.000 1.184 359 A HN 0.523 nan 8.150 nan 0.000 0.474 360 F N 2.145 122.061 119.950 -0.057 0.000 2.427 360 F HA 0.337 5.178 4.527 0.523 0.000 0.346 360 F C 0.550 176.328 175.800 -0.038 0.000 1.120 360 F CA -0.550 57.365 58.000 -0.142 0.000 1.033 360 F CB 1.881 40.713 39.000 -0.279 0.000 1.126 360 F HN 0.510 nan 8.300 nan 0.000 0.462 361 N N 4.155 122.918 118.700 0.106 0.000 2.868 361 N HA -0.018 5.036 4.740 0.523 0.000 0.252 361 N C 0.872 176.416 175.510 0.056 0.000 1.130 361 N CA -0.060 53.073 53.050 0.138 0.000 1.026 361 N CB 0.108 38.670 38.487 0.124 0.000 1.335 361 N HN 0.718 nan 8.380 nan 0.000 0.516 362 Y N 1.100 121.342 120.300 -0.097 0.000 2.207 362 Y HA -0.151 4.713 4.550 0.523 0.000 0.287 362 Y C -0.181 175.783 175.900 0.107 0.000 1.156 362 Y CA 1.295 59.304 58.100 -0.151 0.000 1.182 362 Y CB 0.459 38.865 38.460 -0.089 0.000 0.979 362 Y HN 0.224 nan 8.280 nan 0.000 0.521 363 D N 0.332 120.910 120.400 0.297 0.000 2.505 363 D HA 0.170 5.124 4.640 0.523 0.000 0.249 363 D C -0.841 175.558 176.300 0.165 0.000 1.082 363 D CA -0.581 53.549 54.000 0.217 0.000 0.839 363 D CB 1.652 42.593 40.800 0.235 0.000 1.317 363 D HN 0.081 nan 8.370 nan 0.000 0.497 364 M N 3.946 123.627 119.600 0.134 0.000 2.248 364 M HA 0.125 4.919 4.480 0.523 0.000 0.343 364 M C -2.275 174.083 176.300 0.096 0.000 1.243 364 M CA -0.628 54.743 55.300 0.117 0.000 1.025 364 M CB 0.394 33.045 32.600 0.086 0.000 1.759 364 M HN 0.082 nan 8.290 nan 0.000 0.452 365 P HA 0.088 nan 4.420 nan 0.000 0.275 365 P C -0.460 176.871 177.300 0.052 0.000 1.228 365 P CA -0.054 63.081 63.100 0.060 0.000 0.786 365 P CB 0.535 32.276 31.700 0.068 0.000 0.927 366 E N 1.487 121.705 120.200 0.029 0.000 2.055 366 E HA -0.232 4.432 4.350 0.523 0.000 0.209 366 E C 0.330 176.946 176.600 0.027 0.000 1.036 366 E CA 1.949 58.362 56.400 0.022 0.000 0.849 366 E CB -0.215 29.489 29.700 0.006 0.000 0.767 366 E HN 0.705 nan 8.360 nan 0.000 0.461 367 D N -1.748 118.673 120.400 0.036 0.000 2.687 367 D HA 0.140 5.094 4.640 0.523 0.000 0.264 367 D C 0.598 176.958 176.300 0.100 0.000 1.091 367 D CA -0.113 53.916 54.000 0.049 0.000 1.123 367 D CB 0.645 41.466 40.800 0.036 0.000 1.407 367 D HN -0.053 nan 8.370 nan 0.000 0.591 368 S N -0.835 114.939 115.700 0.124 0.000 2.383 368 S HA -0.187 4.597 4.470 0.523 0.000 0.227 368 S C 1.028 175.847 174.600 0.365 0.000 1.026 368 S CA 1.033 59.380 58.200 0.244 0.000 0.981 368 S CB -0.631 62.721 63.200 0.253 0.000 0.818 368 S HN 0.486 nan 8.310 nan 0.000 0.472 369 D N 2.232 122.790 120.400 0.263 0.000 2.149 369 D HA -0.112 4.842 4.640 0.523 0.000 0.198 369 D C 2.306 178.774 176.300 0.280 0.000 0.990 369 D CA 2.023 56.199 54.000 0.294 0.000 0.839 369 D CB -0.754 40.132 40.800 0.143 0.000 0.948 369 D HN 0.778 nan 8.370 nan 0.000 0.460 370 T N -1.774 112.855 114.554 0.125 0.000 2.951 370 T HA -0.177 4.487 4.350 0.523 0.000 0.268 370 T C 2.045 176.760 174.700 0.025 0.000 1.073 370 T CA 0.456 62.572 62.100 0.026 0.000 1.134 370 T CB -0.643 68.201 68.868 -0.040 0.000 0.884 370 T HN 0.147 nan 8.240 nan 0.000 0.479 371 Y N 1.690 121.970 120.300 -0.033 0.000 2.145 371 Y HA 0.021 4.885 4.550 0.523 0.000 0.286 371 Y C 2.179 177.989 175.900 -0.149 0.000 1.145 371 Y CA 1.234 59.268 58.100 -0.110 0.000 1.148 371 Y CB -0.496 37.919 38.460 -0.074 0.000 0.981 371 Y HN 0.217 nan 8.280 nan 0.000 0.507 372 L N -0.135 121.132 121.223 0.072 0.000 2.046 372 L HA -0.216 4.438 4.340 0.523 0.000 0.208 372 L C 1.957 178.749 176.870 -0.130 0.000 1.077 372 L CA 2.141 56.925 54.840 -0.092 0.000 0.747 372 L CB -0.959 41.129 42.059 0.047 0.000 0.896 372 L HN 0.259 nan 8.230 nan 0.000 0.432 373 H N -0.954 118.060 119.070 -0.093 0.000 2.495 373 H HA 0.047 4.916 4.556 0.522 0.000 0.287 373 H C 2.276 177.502 175.328 -0.170 0.000 1.033 373 H CA 1.272 57.267 56.048 -0.088 0.000 1.307 373 H CB 0.021 29.749 29.762 -0.056 0.000 1.401 373 H HN 0.318 nan 8.280 nan 0.000 0.555 374 R N -0.526 119.826 120.500 -0.247 0.000 2.066 374 R HA 0.002 4.656 4.340 0.523 0.000 0.224 374 R C 1.968 178.099 176.300 -0.281 0.000 1.122 374 R CA 1.178 56.959 56.100 -0.533 0.000 0.974 374 R CB 0.015 29.670 30.300 -1.075 0.000 0.871 374 R HN 0.132 nan 8.270 nan 0.000 0.435 375 V N 1.285 120.971 119.914 -0.380 0.000 2.535 375 V HA 0.076 4.510 4.120 0.523 0.000 0.246 375 V C 1.116 177.110 176.094 -0.167 0.000 1.045 375 V CA 0.669 62.781 62.300 -0.312 0.000 1.058 375 V CB -0.369 31.109 31.823 -0.575 0.000 0.689 375 V HN 0.278 nan 8.190 nan 0.000 0.461 376 A N 1.186 123.910 122.820 -0.159 0.000 2.498 376 A HA 0.288 4.922 4.320 0.523 0.000 0.239 376 A C 0.426 177.993 177.584 -0.028 0.000 1.068 376 A CA 0.107 52.089 52.037 -0.092 0.000 0.766 376 A CB -0.047 18.889 19.000 -0.107 0.000 1.003 376 A HN 0.548 nan 8.150 nan 0.000 0.497 377 R N 1.032 121.531 120.500 -0.002 0.000 2.346 377 R HA 0.559 5.213 4.340 0.523 0.000 0.311 377 R C -0.157 176.162 176.300 0.032 0.000 0.983 377 R CA 0.155 56.274 56.100 0.032 0.000 0.880 377 R CB 1.651 31.975 30.300 0.041 0.000 1.100 377 R HN 0.745 nan 8.270 nan 0.000 0.453 378 A N 2.119 124.967 122.820 0.046 0.000 2.992 378 A HA 0.372 5.006 4.320 0.523 0.000 0.263 378 A C 0.292 177.903 177.584 0.044 0.000 0.928 378 A CA -0.468 51.592 52.037 0.038 0.000 1.061 378 A CB 0.607 19.629 19.000 0.037 0.000 1.173 378 A HN 0.828 nan 8.150 nan 0.000 0.482 379 G N -0.300 108.526 108.800 0.042 0.000 2.630 379 G HA2 0.368 4.642 3.960 0.523 0.000 0.223 379 G HA3 0.368 4.642 3.960 0.523 0.000 0.223 379 G C 0.655 175.541 174.900 -0.023 0.000 1.434 379 G CA -0.465 44.657 45.100 0.036 0.000 1.057 379 G HN 0.375 nan 8.290 nan 0.000 0.570 380 R N -1.640 118.831 120.500 -0.047 0.000 2.290 380 R HA 0.329 4.983 4.340 0.523 0.000 0.197 380 R C 0.733 176.700 176.300 -0.556 0.000 0.913 380 R CA 0.474 56.422 56.100 -0.254 0.000 1.040 380 R CB 0.235 30.412 30.300 -0.205 0.000 0.992 380 R HN 0.491 nan 8.270 nan 0.000 0.500 381 F N -1.468 118.489 119.950 0.012 0.000 1.827 381 F HA 0.201 5.043 4.527 0.525 0.000 0.264 381 F C 1.276 177.081 175.800 0.009 0.000 1.109 381 F CA -0.386 57.618 58.000 0.008 0.000 1.264 381 F CB -0.174 38.824 39.000 -0.003 0.000 1.648 381 F HN -0.101 nan 8.300 nan 0.000 0.513 382 G N 0.860 109.788 108.800 0.213 0.000 2.265 382 G HA2 0.316 4.590 3.960 0.523 0.000 0.240 382 G HA3 0.316 4.590 3.960 0.523 0.000 0.240 382 G C 0.707 175.657 174.900 0.084 0.000 1.270 382 G CA 0.751 45.922 45.100 0.118 0.000 0.901 382 G HN 0.393 nan 8.290 nan 0.000 0.507 383 T N -1.049 113.543 114.554 0.064 0.000 2.986 383 T HA 0.275 4.939 4.350 0.523 0.000 0.264 383 T C 0.733 175.446 174.700 0.021 0.000 0.964 383 T CA -0.106 62.021 62.100 0.044 0.000 0.895 383 T CB 0.389 69.285 68.868 0.046 0.000 1.163 383 T HN 0.413 nan 8.240 nan 0.000 0.517 384 K N 0.945 121.362 120.400 0.028 0.000 2.098 384 K HA 0.701 5.335 4.320 0.523 0.000 0.261 384 K C -0.136 176.505 176.600 0.068 0.000 0.987 384 K CA -0.626 55.681 56.287 0.033 0.000 0.916 384 K CB 1.565 34.084 32.500 0.032 0.000 1.039 384 K HN 0.384 nan 8.250 nan 0.000 0.455 385 G N 0.962 109.816 108.800 0.089 0.000 2.579 385 G HA2 0.399 4.673 3.960 0.523 0.000 0.292 385 G HA3 0.399 4.673 3.960 0.523 0.000 0.292 385 G C -2.370 172.574 174.900 0.073 0.000 1.484 385 G CA -0.757 44.409 45.100 0.109 0.000 0.813 385 G HN 0.359 nan 8.290 nan 0.000 0.515 386 L N 1.236 122.461 121.223 0.002 0.000 2.313 386 L HA 0.901 5.555 4.340 0.523 0.000 0.283 386 L C 0.152 176.883 176.870 -0.231 0.000 1.013 386 L CA -0.758 53.973 54.840 -0.182 0.000 0.816 386 L CB 1.397 43.109 42.059 -0.578 0.000 1.236 386 L HN 1.102 nan 8.230 nan 0.000 0.419 387 A N 6.659 129.364 122.820 -0.192 0.000 2.318 387 A HA 0.815 5.449 4.320 0.523 0.000 0.317 387 A C -0.906 176.594 177.584 -0.140 0.000 1.159 387 A CA -0.404 51.514 52.037 -0.200 0.000 0.799 387 A CB 0.518 19.421 19.000 -0.162 0.000 1.194 387 A HN 0.681 nan 8.150 nan 0.000 0.479 388 I N 2.229 122.665 120.570 -0.222 0.000 2.447 388 I HA 0.349 4.833 4.170 0.523 0.000 0.287 388 I C -0.386 175.763 176.117 0.052 0.000 1.023 388 I CA -0.242 61.020 61.300 -0.064 0.000 1.083 388 I CB 2.526 40.405 38.000 -0.201 0.000 1.245 388 I HN 0.552 nan 8.210 nan 0.000 0.434 389 T N 5.817 120.511 114.554 0.234 0.000 2.823 389 T HA 0.518 5.182 4.350 0.523 0.000 0.279 389 T C -0.391 174.598 174.700 0.481 0.000 0.998 389 T CA -0.348 61.921 62.100 0.282 0.000 0.994 389 T CB 0.971 70.028 68.868 0.314 0.000 0.960 389 T HN 0.190 nan 8.240 nan 0.000 0.448 390 F N 1.901 121.953 119.950 0.170 0.000 2.411 390 F HA 0.466 5.307 4.527 0.524 0.000 0.350 390 F C 0.125 175.965 175.800 0.067 0.000 1.114 390 F CA -1.061 56.997 58.000 0.098 0.000 1.135 390 F CB 1.281 40.269 39.000 -0.019 0.000 1.120 390 F HN 0.124 nan 8.300 nan 0.000 0.495 391 V N 3.238 123.285 119.914 0.222 0.000 2.326 391 V HA 0.068 4.502 4.120 0.523 0.000 0.281 391 V C 0.340 176.456 176.094 0.037 0.000 1.015 391 V CA -0.048 62.310 62.300 0.096 0.000 0.823 391 V CB 1.388 33.235 31.823 0.038 0.000 1.009 391 V HN 0.909 nan 8.190 nan 0.000 0.436 392 S N 3.084 118.797 115.700 0.022 0.000 2.492 392 S HA 0.111 4.895 4.470 0.523 0.000 0.218 392 S C 0.404 174.999 174.600 -0.007 0.000 1.016 392 S CA 0.726 58.922 58.200 -0.008 0.000 0.916 392 S CB 0.106 63.299 63.200 -0.011 0.000 0.791 392 S HN 1.024 nan 8.310 nan 0.000 0.513 393 D N -1.131 119.267 120.400 -0.003 0.000 2.752 393 D HA 0.278 5.232 4.640 0.523 0.000 0.313 393 D C 0.276 176.567 176.300 -0.016 0.000 1.225 393 D CA -0.640 53.355 54.000 -0.008 0.000 0.976 393 D CB 0.069 40.867 40.800 -0.004 0.000 1.443 393 D HN -0.061 nan 8.370 nan 0.000 0.515 394 E N -0.643 119.547 120.200 -0.017 0.000 2.204 394 E HA -0.117 4.547 4.350 0.523 0.000 0.194 394 E C 1.056 177.640 176.600 -0.025 0.000 0.989 394 E CA 0.713 57.099 56.400 -0.024 0.000 0.824 394 E CB -0.212 29.477 29.700 -0.018 0.000 0.756 394 E HN 0.334 nan 8.360 nan 0.000 0.477 395 N N 1.419 120.109 118.700 -0.016 0.000 2.171 395 N HA -0.123 4.931 4.740 0.523 0.000 0.184 395 N C 1.312 176.813 175.510 -0.016 0.000 1.021 395 N CA 1.011 54.053 53.050 -0.013 0.000 0.854 395 N CB -0.170 38.314 38.487 -0.004 0.000 0.994 395 N HN 0.183 nan 8.380 nan 0.000 0.426 396 D N 1.332 121.726 120.400 -0.011 0.000 2.144 396 D HA -0.032 4.922 4.640 0.523 0.000 0.200 396 D C 1.873 178.146 176.300 -0.045 0.000 0.978 396 D CA 0.759 54.755 54.000 -0.008 0.000 0.833 396 D CB -0.173 40.636 40.800 0.015 0.000 0.961 396 D HN 0.200 nan 8.370 nan 0.000 0.470 397 A N 1.455 124.235 122.820 -0.067 0.000 1.877 397 A HA -0.212 4.422 4.320 0.523 0.000 0.216 397 A C 2.073 179.596 177.584 -0.103 0.000 1.186 397 A CA 1.468 53.432 52.037 -0.120 0.000 0.620 397 A CB -0.395 18.537 19.000 -0.114 0.000 0.822 397 A HN 0.151 nan 8.150 nan 0.000 0.443 398 K N -0.388 119.972 120.400 -0.066 0.000 2.097 398 K HA -0.053 4.581 4.320 0.523 0.000 0.206 398 K C 1.707 178.275 176.600 -0.053 0.000 1.049 398 K CA 1.525 57.779 56.287 -0.053 0.000 0.933 398 K CB -0.360 32.118 32.500 -0.036 0.000 0.717 398 K HN 0.564 nan 8.250 nan 0.000 0.442 399 I N 0.574 121.114 120.570 -0.048 0.000 2.353 399 I HA -0.219 4.265 4.170 0.523 0.000 0.248 399 I C 2.219 178.290 176.117 -0.076 0.000 1.119 399 I CA 0.501 61.776 61.300 -0.042 0.000 1.417 399 I CB -0.136 37.853 38.000 -0.018 0.000 1.078 399 I HN 0.084 nan 8.210 nan 0.000 0.421 400 L N 1.279 122.439 121.223 -0.105 0.000 2.056 400 L HA -0.156 4.498 4.340 0.523 0.000 0.207 400 L C 2.145 178.924 176.870 -0.151 0.000 1.078 400 L CA 1.876 56.619 54.840 -0.163 0.000 0.749 400 L CB -0.877 41.064 42.059 -0.195 0.000 0.901 400 L HN 0.216 nan 8.230 nan 0.000 0.433 401 N N -0.344 118.285 118.700 -0.119 0.000 2.244 401 N HA -0.204 4.850 4.740 0.523 0.000 0.183 401 N C 1.576 177.049 175.510 -0.061 0.000 1.016 401 N CA 1.393 54.392 53.050 -0.085 0.000 0.866 401 N CB -0.508 37.936 38.487 -0.071 0.000 0.980 401 N HN 0.496 nan 8.380 nan 0.000 0.430 402 D N 1.151 121.515 120.400 -0.060 0.000 2.144 402 D HA -0.089 4.865 4.640 0.523 0.000 0.199 402 D C 1.735 178.019 176.300 -0.026 0.000 0.984 402 D CA 0.627 54.602 54.000 -0.042 0.000 0.834 402 D CB 0.317 41.097 40.800 -0.033 0.000 0.955 402 D HN -0.016 nan 8.370 nan 0.000 0.465 403 V N 0.955 120.841 119.914 -0.047 0.000 2.453 403 V HA -0.190 4.244 4.120 0.523 0.000 0.247 403 V C 2.592 178.731 176.094 0.075 0.000 1.048 403 V CA 1.255 63.558 62.300 0.005 0.000 1.049 403 V CB -0.476 31.142 31.823 -0.341 0.000 0.672 403 V HN 0.222 nan 8.190 nan 0.000 0.457 404 Q N -0.163 119.624 119.800 -0.022 0.000 2.170 404 Q HA -0.208 4.446 4.340 0.523 0.000 0.203 404 Q C 1.858 177.884 176.000 0.043 0.000 0.976 404 Q CA 1.622 57.433 55.803 0.013 0.000 0.858 404 Q CB -0.196 28.534 28.738 -0.013 0.000 0.907 404 Q HN 0.670 nan 8.270 nan 0.000 0.433 405 D N 0.148 120.555 120.400 0.011 0.000 2.149 405 D HA -0.060 4.894 4.640 0.523 0.000 0.206 405 D C 1.977 178.247 176.300 -0.050 0.000 0.967 405 D CA 0.503 54.495 54.000 -0.014 0.000 0.848 405 D CB -0.085 40.695 40.800 -0.033 0.000 0.998 405 D HN 0.068 nan 8.370 nan 0.000 0.474 406 R N 0.613 121.047 120.500 -0.111 0.000 2.112 406 R HA -0.138 4.516 4.340 0.523 0.000 0.242 406 R C 2.124 178.147 176.300 -0.461 0.000 1.137 406 R CA 1.022 56.908 56.100 -0.358 0.000 0.944 406 R CB -1.085 28.852 30.300 -0.605 0.000 0.857 406 R HN 0.319 nan 8.270 nan 0.000 0.435 407 F N 0.499 120.442 119.950 -0.011 0.000 2.727 407 F HA 0.189 5.029 4.527 0.522 0.000 0.302 407 F C 0.189 175.992 175.800 0.005 0.000 1.097 407 F CA -0.342 57.661 58.000 0.006 0.000 1.330 407 F CB -0.258 38.755 39.000 0.022 0.000 1.084 407 F HN 0.009 nan 8.300 nan 0.000 0.578 408 E N 0.673 120.947 120.200 0.123 0.000 2.271 408 E HA -0.135 4.529 4.350 0.523 0.000 0.223 408 E C -0.800 175.856 176.600 0.093 0.000 1.223 408 E CA 0.334 56.781 56.400 0.079 0.000 0.704 408 E CB -1.780 27.952 29.700 0.052 0.000 1.194 408 E HN 0.281 nan 8.360 nan 0.000 0.375 409 V N -1.101 118.872 119.914 0.099 0.000 2.841 409 V HA 0.622 5.056 4.120 0.523 0.000 0.310 409 V C -0.078 176.039 176.094 0.038 0.000 1.090 409 V CA -1.052 61.288 62.300 0.066 0.000 0.930 409 V CB 2.240 34.102 31.823 0.066 0.000 1.014 409 V HN 0.309 nan 8.190 nan 0.000 0.425 410 N N 3.684 122.399 118.700 0.025 0.000 2.456 410 N HA 0.490 5.544 4.740 0.523 0.000 0.288 410 N C -0.888 174.631 175.510 0.015 0.000 1.059 410 N CA -0.599 52.469 53.050 0.030 0.000 0.946 410 N CB 2.196 40.706 38.487 0.038 0.000 1.150 410 N HN 0.846 nan 8.380 nan 0.000 0.479 411 I N 1.637 122.242 120.570 0.059 0.000 2.428 411 I HA 0.106 4.590 4.170 0.523 0.000 0.279 411 I C 0.154 176.415 176.117 0.241 0.000 1.040 411 I CA -0.536 60.818 61.300 0.091 0.000 1.171 411 I CB 0.928 38.998 38.000 0.117 0.000 1.312 411 I HN 0.406 nan 8.210 nan 0.000 0.470 412 S N 3.862 119.639 115.700 0.129 0.000 2.596 412 S HA 0.101 4.885 4.470 0.523 0.000 0.260 412 S C 0.181 174.720 174.600 -0.101 0.000 1.336 412 S CA -0.475 57.807 58.200 0.137 0.000 0.993 412 S CB 0.860 64.179 63.200 0.198 0.000 0.923 412 S HN 0.579 nan 8.310 nan 0.000 0.567 413 E N 0.382 120.375 120.200 -0.345 0.000 2.338 413 E HA 0.147 4.811 4.350 0.523 0.000 0.272 413 E C -0.575 175.851 176.600 -0.290 0.000 1.029 413 E CA -0.630 55.354 56.400 -0.693 0.000 0.872 413 E CB 0.406 29.854 29.700 -0.419 0.000 1.015 413 E HN 0.351 nan 8.360 nan 0.000 0.417 414 L N 7.547 128.595 121.223 -0.291 0.000 2.628 414 L HA 0.077 4.731 4.340 0.523 0.000 0.274 414 L C -1.984 174.699 176.870 -0.313 0.000 1.209 414 L CA -0.443 54.190 54.840 -0.346 0.000 0.930 414 L CB 0.107 42.060 42.059 -0.177 0.000 1.183 414 L HN 0.496 nan 8.230 nan 0.000 0.492 415 P HA 0.209 nan 4.420 nan 0.000 0.278 415 P C -0.456 176.741 177.300 -0.172 0.000 1.266 415 P CA -0.453 62.505 63.100 -0.237 0.000 0.807 415 P CB 0.841 32.403 31.700 -0.231 0.000 1.094 416 D N -1.085 119.257 120.400 -0.097 0.000 2.269 416 D HA -0.038 4.916 4.640 0.523 0.000 0.208 416 D C 0.469 176.743 176.300 -0.044 0.000 0.963 416 D CA 1.396 55.362 54.000 -0.056 0.000 0.864 416 D CB 0.289 41.071 40.800 -0.030 0.000 0.936 416 D HN 0.485 nan 8.370 nan 0.000 0.505 417 E N 0.110 120.277 120.200 -0.055 0.000 2.246 417 E HA 0.461 5.125 4.350 0.523 0.000 0.266 417 E C -1.173 175.408 176.600 -0.031 0.000 0.880 417 E CA -0.467 55.919 56.400 -0.023 0.000 0.762 417 E CB 1.388 31.086 29.700 -0.003 0.000 1.180 417 E HN -0.081 nan 8.360 nan 0.000 0.416 418 I N 3.311 123.888 120.570 0.013 0.000 2.447 418 I HA 0.166 4.650 4.170 0.523 0.000 0.287 418 I C -0.667 175.541 176.117 0.152 0.000 1.023 418 I CA -0.939 60.401 61.300 0.067 0.000 1.083 418 I CB 1.763 39.791 38.000 0.048 0.000 1.245 418 I HN 0.482 nan 8.210 nan 0.000 0.434 419 D N 6.206 126.692 120.400 0.143 0.000 2.371 419 D HA 0.067 5.021 4.640 0.523 0.000 0.256 419 D C 0.995 177.367 176.300 0.121 0.000 1.193 419 D CA 0.254 54.319 54.000 0.108 0.000 0.881 419 D CB 1.180 42.024 40.800 0.074 0.000 1.143 419 D HN 0.575 nan 8.370 nan 0.000 0.473 420 I N 3.279 123.863 120.570 0.024 0.000 2.208 420 I HA -0.313 4.171 4.170 0.523 0.000 0.245 420 I C 1.859 177.773 176.117 -0.337 0.000 1.097 420 I CA 1.587 62.737 61.300 -0.249 0.000 1.363 420 I CB -0.009 37.876 38.000 -0.192 0.000 1.051 420 I HN 0.467 nan 8.210 nan 0.000 0.413 421 S N 0.044 115.658 115.700 -0.144 0.000 2.469 421 S HA -0.171 4.613 4.470 0.523 0.000 0.238 421 S C 2.014 176.571 174.600 -0.072 0.000 0.998 421 S CA 1.201 59.335 58.200 -0.111 0.000 0.957 421 S CB -0.830 62.336 63.200 -0.056 0.000 0.764 421 S HN 0.711 nan 8.310 nan 0.000 0.514 422 S N 1.042 116.735 115.700 -0.012 0.000 2.436 422 S HA -0.021 4.763 4.470 0.523 0.000 0.228 422 S C 1.544 176.219 174.600 0.125 0.000 1.014 422 S CA 0.378 58.621 58.200 0.072 0.000 0.950 422 S CB -0.768 62.520 63.200 0.146 0.000 0.784 422 S HN 0.937 nan 8.310 nan 0.000 0.504 423 Y N -0.393 119.925 120.300 0.030 0.000 2.527 423 Y HA 0.654 5.518 4.550 0.523 0.000 0.247 423 Y C -0.030 175.885 175.900 0.026 0.000 1.138 423 Y CA -1.333 56.782 58.100 0.025 0.000 1.228 423 Y CB 0.233 38.716 38.460 0.040 0.000 1.252 423 Y HN 0.115 nan 8.280 nan 0.000 0.531 424 I N 1.875 122.263 120.570 -0.302 0.000 2.533 424 I HA 0.289 4.772 4.170 0.523 0.000 0.290 424 I C -0.847 175.189 176.117 -0.135 0.000 1.056 424 I CA -0.919 60.248 61.300 -0.222 0.000 1.057 424 I CB 2.407 40.193 38.000 -0.356 0.000 1.240 424 I HN 0.076 nan 8.210 nan 0.000 0.423 425 E N 6.028 126.183 120.200 -0.074 0.000 2.227 425 E HA 0.442 5.106 4.350 0.523 0.000 0.282 425 E C -0.947 175.609 176.600 -0.074 0.000 1.015 425 E CA -0.311 56.053 56.400 -0.060 0.000 0.823 425 E CB 1.464 31.145 29.700 -0.030 0.000 1.081 425 E HN 0.478 nan 8.360 nan 0.000 0.396 426 Q N 0.000 119.757 119.800 -0.073 0.000 2.315 426 Q HA 0.000 4.654 4.340 0.523 0.000 0.214 426 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 426 Q CB 0.000 28.692 28.738 -0.078 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481