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 2wzj_1_C DATA FIRST_RESID 49 DATA SEQUENCE HIGNYRLLKT IXXXXXAKVK LARHILTGKE VAVRIIDKTQ LNSSSLQKLF DATA SEQUENCE REVRIMKVLN HPNIVKLFEV IETEKTLYLV MEYASGGEVF DYLVAHGRMK DATA SEQUENCE EKEARAKFRQ IVSAVQYCHQ KFIVHRDLKA ENLLLDADMN IKIADFGFSN DATA SEQUENCE EFTFGNKLDE FCGSPPYAAP ELFQGKKYDG PEVDVWSLGV ILYTLVSGSL DATA SEQUENCE PFDGQNLKEL RERVLRGKYR IPFYMSTDCE NLLKKFLILN PSKRGTLEQI DATA SEQUENCE MKDRWMNVGH EDDELKPYVE PLPDYKDPRR TELMVSMGYT REEIQDSLVG DATA SEQUENCE QRYNEVMATY LLLGY 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.320 175.328 -0.014 0.000 0.993 49 H CA 0.000 56.056 56.048 0.014 0.000 1.023 49 H CB 0.000 29.769 29.762 0.011 0.000 1.292 50 I N 1.728 122.370 120.570 0.119 0.000 2.646 50 I HA 0.569 4.739 4.170 -0.000 0.000 0.299 50 I C 1.055 177.142 176.117 -0.051 0.000 1.036 50 I CA 1.460 62.717 61.300 -0.072 0.000 1.074 50 I CB 1.534 39.285 38.000 -0.415 0.000 1.258 50 I HN 1.196 nan 8.210 nan 0.000 0.430 51 G N 5.813 114.567 108.800 -0.076 0.000 2.614 51 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.303 51 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.303 51 G C 0.380 175.191 174.900 -0.148 0.000 1.270 51 G CA 0.609 45.699 45.100 -0.016 0.000 0.988 51 G HN 0.717 nan 8.290 nan 0.000 0.551 52 N N 0.807 119.368 118.700 -0.231 0.000 2.322 52 N HA 0.253 4.993 4.740 -0.000 0.000 0.216 52 N C -0.612 174.445 175.510 -0.754 0.000 1.144 52 N CA 0.373 53.106 53.050 -0.529 0.000 0.830 52 N CB -0.030 38.106 38.487 -0.585 0.000 1.034 52 N HN 0.440 nan 8.380 nan 0.000 0.484 53 Y N 0.128 120.306 120.300 -0.203 0.000 2.352 53 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 53 Y C 0.716 176.553 175.900 -0.105 0.000 0.992 53 Y CA -1.136 56.898 58.100 -0.109 0.000 1.100 53 Y CB 1.389 39.840 38.460 -0.016 0.000 1.192 53 Y HN -0.188 nan 8.280 nan 0.000 0.458 54 R N 4.094 124.645 120.500 0.086 0.000 2.198 54 R HA 0.437 4.777 4.340 -0.000 0.000 0.339 54 R C -1.297 175.092 176.300 0.148 0.000 1.020 54 R CA -0.331 55.862 56.100 0.155 0.000 0.864 54 R CB 0.194 30.563 30.300 0.115 0.000 1.105 54 R HN 0.776 nan 8.270 nan 0.000 0.463 55 L N 6.367 127.685 121.223 0.157 0.000 2.453 55 L HA 0.090 4.429 4.340 -0.000 0.000 0.272 55 L C 0.623 177.532 176.870 0.064 0.000 1.182 55 L CA 0.001 54.904 54.840 0.104 0.000 0.858 55 L CB 0.569 42.691 42.059 0.104 0.000 1.120 55 L HN 0.710 nan 8.230 nan 0.000 0.474 56 L N 2.717 123.962 121.223 0.038 0.000 2.613 56 L HA 0.322 4.662 4.340 -0.000 0.000 0.200 56 L C 0.390 177.268 176.870 0.013 0.000 1.467 56 L CA -0.588 54.262 54.840 0.017 0.000 2.933 56 L CB 0.004 42.059 42.059 -0.006 0.000 2.750 56 L HN 0.546 nan 8.230 nan 0.000 0.990 57 K N -0.145 120.255 120.400 0.000 0.000 2.132 57 K HA 0.438 4.758 4.320 -0.000 0.000 0.241 57 K C -0.295 176.311 176.600 0.010 0.000 1.000 57 K CA -0.626 55.665 56.287 0.007 0.000 0.911 57 K CB 1.148 33.652 32.500 0.007 0.000 1.093 57 K HN 0.320 nan 8.250 nan 0.000 0.460 58 T N -0.941 113.624 114.554 0.018 0.000 2.881 58 T HA 0.606 4.956 4.350 -0.000 0.000 0.278 58 T C 0.241 174.959 174.700 0.030 0.000 0.982 58 T CA -0.741 61.373 62.100 0.024 0.000 0.989 58 T CB 0.139 69.021 68.868 0.025 0.000 1.058 58 T HN 0.696 nan 8.240 nan 0.000 0.529 66 K N 2.426 122.827 120.400 0.001 0.000 2.273 66 K HA 0.534 4.854 4.320 -0.000 0.000 0.287 66 K C -0.990 175.629 176.600 0.033 0.000 1.089 66 K CA -0.088 56.206 56.287 0.012 0.000 0.909 66 K CB 0.642 33.144 32.500 0.003 0.000 1.123 66 K HN 0.487 nan 8.250 nan 0.000 0.473 67 V N 5.428 125.364 119.914 0.037 0.000 2.444 67 V HA 0.303 4.423 4.120 -0.000 0.000 0.294 67 V C -0.419 175.704 176.094 0.049 0.000 1.022 67 V CA -0.919 61.414 62.300 0.055 0.000 0.850 67 V CB 1.577 33.438 31.823 0.063 0.000 0.992 67 V HN 0.648 nan 8.190 nan 0.000 0.426 68 K N 3.629 124.060 120.400 0.050 0.000 2.182 68 K HA 0.567 4.887 4.320 -0.000 0.000 0.262 68 K C -0.692 175.915 176.600 0.011 0.000 0.957 68 K CA -0.921 55.388 56.287 0.037 0.000 0.842 68 K CB 2.453 34.984 32.500 0.052 0.000 1.099 68 K HN 0.486 nan 8.250 nan 0.000 0.438 69 L N 2.416 123.619 121.223 -0.033 0.000 2.456 69 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 69 L C -0.664 176.170 176.870 -0.061 0.000 1.189 69 L CA 0.761 55.524 54.840 -0.129 0.000 0.846 69 L CB 0.688 42.620 42.059 -0.211 0.000 1.111 69 L HN 0.828 nan 8.230 nan 0.000 0.475 70 A N 5.403 128.192 122.820 -0.051 0.000 2.606 70 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 70 A C -1.058 176.574 177.584 0.078 0.000 1.082 70 A CA -0.815 51.252 52.037 0.049 0.000 0.685 70 A CB 1.236 20.304 19.000 0.114 0.000 1.284 70 A HN 0.684 nan 8.150 nan 0.000 0.408 71 R N 0.890 121.456 120.500 0.110 0.000 2.494 71 R HA 0.343 4.683 4.340 -0.000 0.000 0.305 71 R C -0.900 175.472 176.300 0.119 0.000 0.959 71 R CA -0.577 55.582 56.100 0.098 0.000 0.864 71 R CB 0.960 31.284 30.300 0.041 0.000 1.159 71 R HN 0.947 nan 8.270 nan 0.000 0.446 72 H N 5.352 124.425 119.070 0.005 0.000 2.767 72 H HA 0.065 4.621 4.556 -0.000 0.000 0.316 72 H C 0.953 176.182 175.328 -0.166 0.000 1.059 72 H CA 0.342 56.281 56.048 -0.182 0.000 1.461 72 H CB 0.947 30.599 29.762 -0.182 0.000 1.475 72 H HN 0.658 nan 8.280 nan 0.000 0.531 73 I N 4.673 124.874 120.570 -0.616 0.000 2.252 73 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 73 I C 2.183 178.120 176.117 -0.300 0.000 1.102 73 I CA 0.864 61.938 61.300 -0.376 0.000 1.385 73 I CB 0.084 37.866 38.000 -0.363 0.000 1.064 73 I HN 0.600 nan 8.210 nan 0.000 0.414 74 L N -0.270 120.692 121.223 -0.435 0.000 2.209 74 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 74 L C 2.504 179.402 176.870 0.046 0.000 1.094 74 L CA 1.519 56.282 54.840 -0.128 0.000 0.790 74 L CB -0.778 41.260 42.059 -0.035 0.000 0.932 74 L HN 0.379 nan 8.230 nan 0.000 0.447 75 T N -4.360 110.323 114.554 0.215 0.000 3.014 75 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 75 T C 1.536 176.284 174.700 0.081 0.000 1.060 75 T CA 0.512 62.703 62.100 0.152 0.000 1.040 75 T CB 0.583 69.522 68.868 0.118 0.000 0.971 75 T HN 0.386 nan 8.240 nan 0.000 0.497 76 G N 1.725 110.567 108.800 0.070 0.000 2.166 76 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 76 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 76 G C 0.054 174.981 174.900 0.046 0.000 0.986 76 G CA 0.195 45.317 45.100 0.036 0.000 0.683 76 G HN 0.589 nan 8.290 nan 0.000 0.527 77 K N 0.760 121.196 120.400 0.059 0.000 2.144 77 K HA 0.368 4.687 4.320 -0.000 0.000 0.270 77 K C 0.600 177.229 176.600 0.049 0.000 1.005 77 K CA -0.402 55.899 56.287 0.023 0.000 0.932 77 K CB 0.935 33.397 32.500 -0.064 0.000 1.021 77 K HN 0.489 nan 8.250 nan 0.000 0.462 78 E N 1.197 121.424 120.200 0.044 0.000 2.338 78 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 78 E C -0.378 176.275 176.600 0.089 0.000 1.029 78 E CA -0.443 55.983 56.400 0.043 0.000 0.872 78 E CB 1.011 30.721 29.700 0.017 0.000 1.015 78 E HN 0.314 nan 8.360 nan 0.000 0.417 79 V N -0.776 119.193 119.914 0.092 0.000 3.078 79 V HA 0.829 4.948 4.120 -0.000 0.000 0.311 79 V C -0.755 175.395 176.094 0.093 0.000 1.138 79 V CA -1.215 61.190 62.300 0.175 0.000 1.007 79 V CB 1.774 33.742 31.823 0.242 0.000 1.045 79 V HN 0.660 nan 8.190 nan 0.000 0.432 80 A N 2.199 125.116 122.820 0.163 0.000 2.274 80 A HA 0.801 5.121 4.320 -0.000 0.000 0.309 80 A C -0.414 177.212 177.584 0.070 0.000 1.226 80 A CA -0.579 51.529 52.037 0.118 0.000 0.853 80 A CB 0.957 20.082 19.000 0.209 0.000 1.146 80 A HN 1.385 nan 8.150 nan 0.000 0.518 81 V N 3.494 123.430 119.914 0.037 0.000 2.347 81 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 81 V C 0.340 176.475 176.094 0.068 0.000 1.021 81 V CA -0.638 61.676 62.300 0.024 0.000 0.847 81 V CB 1.004 32.827 31.823 0.000 0.000 0.990 81 V HN 0.954 nan 8.190 nan 0.000 0.444 82 R N 5.756 126.304 120.500 0.081 0.000 2.234 82 R HA 0.492 4.832 4.340 -0.000 0.000 0.324 82 R C -0.775 175.539 176.300 0.023 0.000 1.054 82 R CA -0.009 56.153 56.100 0.104 0.000 0.912 82 R CB 0.348 30.791 30.300 0.239 0.000 1.030 82 R HN 0.685 nan 8.270 nan 0.000 0.455 83 I N 6.368 126.934 120.570 -0.008 0.000 2.359 83 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 83 I C -0.071 175.970 176.117 -0.126 0.000 0.987 83 I CA -0.745 60.468 61.300 -0.144 0.000 1.225 83 I CB 1.380 39.307 38.000 -0.123 0.000 1.366 83 I HN 0.530 nan 8.210 nan 0.000 0.466 84 I N 4.706 125.149 120.570 -0.212 0.000 2.478 84 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 84 I C -0.794 175.227 176.117 -0.159 0.000 1.042 84 I CA -0.586 60.636 61.300 -0.129 0.000 1.067 84 I CB 2.291 40.221 38.000 -0.116 0.000 1.233 84 I HN 0.479 nan 8.210 nan 0.000 0.431 85 D N 5.813 126.152 120.400 -0.101 0.000 2.295 85 D HA 0.187 4.827 4.640 -0.000 0.000 0.248 85 D C 0.667 176.924 176.300 -0.071 0.000 1.154 85 D CA -0.015 53.933 54.000 -0.087 0.000 0.857 85 D CB 1.455 42.220 40.800 -0.059 0.000 1.117 85 D HN 0.407 nan 8.370 nan 0.000 0.468 86 K N 1.041 121.402 120.400 -0.065 0.000 2.186 86 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 86 K C 1.963 178.534 176.600 -0.049 0.000 1.052 86 K CA 1.060 57.313 56.287 -0.056 0.000 0.965 86 K CB 0.081 32.563 32.500 -0.030 0.000 0.746 86 K HN 0.557 nan 8.250 nan 0.000 0.457 87 T N -0.471 114.061 114.554 -0.037 0.000 2.849 87 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 87 T C 1.489 176.173 174.700 -0.027 0.000 1.066 87 T CA 1.135 63.218 62.100 -0.029 0.000 1.130 87 T CB -0.141 68.715 68.868 -0.020 0.000 0.864 87 T HN 0.187 nan 8.240 nan 0.000 0.481 88 Q N 0.513 120.295 119.800 -0.030 0.000 2.217 88 Q HA 0.468 4.808 4.340 -0.000 0.000 0.226 88 Q C -0.519 175.466 176.000 -0.025 0.000 0.875 88 Q CA -0.161 55.630 55.803 -0.022 0.000 0.974 88 Q CB 0.278 29.006 28.738 -0.016 0.000 1.079 88 Q HN 0.531 nan 8.270 nan 0.000 0.463 89 L N 1.303 122.500 121.223 -0.043 0.000 2.381 89 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 89 L C -0.223 176.617 176.870 -0.050 0.000 0.997 89 L CA -1.086 53.718 54.840 -0.059 0.000 0.818 89 L CB 2.016 43.992 42.059 -0.137 0.000 1.310 89 L HN 0.258 nan 8.230 nan 0.000 0.416 90 N N 0.050 118.732 118.700 -0.030 0.000 2.483 90 N HA 0.166 4.906 4.740 -0.000 0.000 0.269 90 N C 0.529 176.018 175.510 -0.037 0.000 1.209 90 N CA -0.630 52.407 53.050 -0.021 0.000 0.969 90 N CB 1.230 39.720 38.487 0.005 0.000 1.173 90 N HN 0.465 nan 8.380 nan 0.000 0.475 91 S N 0.711 116.389 115.700 -0.036 0.000 2.372 91 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 91 S C 1.875 176.455 174.600 -0.033 0.000 1.044 91 S CA 1.629 59.801 58.200 -0.047 0.000 1.050 91 S CB -0.648 62.528 63.200 -0.040 0.000 0.901 91 S HN 0.752 nan 8.310 nan 0.000 0.447 92 S N 0.772 116.468 115.700 -0.006 0.000 2.383 92 S HA -0.108 4.361 4.470 -0.000 0.000 0.229 92 S C 2.010 176.632 174.600 0.037 0.000 1.030 92 S CA 1.658 59.870 58.200 0.020 0.000 1.002 92 S CB -0.364 62.859 63.200 0.039 0.000 0.829 92 S HN 0.458 nan 8.310 nan 0.000 0.467 93 S N 0.778 116.492 115.700 0.022 0.000 2.406 93 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 93 S C 1.727 176.239 174.600 -0.147 0.000 1.030 93 S CA 0.627 58.831 58.200 0.006 0.000 0.958 93 S CB -0.335 62.871 63.200 0.011 0.000 0.811 93 S HN 0.448 nan 8.310 nan 0.000 0.489 94 L N 1.424 122.567 121.223 -0.133 0.000 2.042 94 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 94 L C 2.625 179.496 176.870 0.001 0.000 1.076 94 L CA 1.353 56.136 54.840 -0.095 0.000 0.749 94 L CB -0.439 41.547 42.059 -0.122 0.000 0.893 94 L HN 0.372 nan 8.230 nan 0.000 0.432 95 Q N -0.590 119.197 119.800 -0.022 0.000 2.124 95 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 95 Q C 2.197 178.254 176.000 0.094 0.000 0.977 95 Q CA 1.459 57.272 55.803 0.016 0.000 0.850 95 Q CB -0.058 28.678 28.738 -0.003 0.000 0.901 95 Q HN 0.357 nan 8.270 nan 0.000 0.429 96 K N 0.528 120.991 120.400 0.105 0.000 2.025 96 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 96 K C 2.029 178.757 176.600 0.214 0.000 1.049 96 K CA 0.716 57.105 56.287 0.171 0.000 0.933 96 K CB -0.111 32.536 32.500 0.245 0.000 0.714 96 K HN 0.078 nan 8.250 nan 0.000 0.438 97 L N 1.128 122.446 121.223 0.159 0.000 1.951 97 L HA -0.211 4.128 4.340 -0.000 0.000 0.222 97 L C 1.980 178.900 176.870 0.083 0.000 1.078 97 L CA 1.949 56.855 54.840 0.111 0.000 0.778 97 L CB -0.946 41.039 42.059 -0.124 0.000 0.893 97 L HN 0.216 nan 8.230 nan 0.000 0.436 98 F N -0.499 119.411 119.950 -0.065 0.000 2.202 98 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 98 F C 2.725 178.512 175.800 -0.021 0.000 1.082 98 F CA 1.493 59.458 58.000 -0.059 0.000 1.313 98 F CB -0.378 38.585 39.000 -0.061 0.000 1.024 98 F HN 0.144 nan 8.300 nan 0.000 0.495 99 R N 0.716 121.324 120.500 0.180 0.000 2.094 99 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 99 R C 2.034 178.387 176.300 0.088 0.000 1.137 99 R CA 2.143 58.313 56.100 0.116 0.000 0.943 99 R CB -0.279 30.084 30.300 0.106 0.000 0.850 99 R HN 0.252 nan 8.270 nan 0.000 0.433 100 E N -0.733 119.530 120.200 0.106 0.000 2.072 100 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 100 E C 1.916 178.543 176.600 0.045 0.000 0.985 100 E CA 1.301 57.770 56.400 0.114 0.000 0.801 100 E CB 0.083 29.915 29.700 0.219 0.000 0.750 100 E HN 0.112 nan 8.360 nan 0.000 0.452 101 V N 1.029 120.897 119.914 -0.078 0.000 2.453 101 V HA -0.304 3.815 4.120 -0.000 0.000 0.252 101 V C 2.182 178.186 176.094 -0.151 0.000 1.068 101 V CA 1.791 63.963 62.300 -0.214 0.000 1.070 101 V CB -0.395 31.160 31.823 -0.446 0.000 0.664 101 V HN 0.214 nan 8.190 nan 0.000 0.461 102 R N -0.625 119.835 120.500 -0.066 0.000 2.066 102 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 102 R C 2.295 178.592 176.300 -0.006 0.000 1.131 102 R CA 1.561 57.644 56.100 -0.028 0.000 0.955 102 R CB -0.357 29.959 30.300 0.027 0.000 0.851 102 R HN 0.421 nan 8.270 nan 0.000 0.432 103 I N 0.723 121.305 120.570 0.021 0.000 2.113 103 I HA -0.388 3.782 4.170 -0.000 0.000 0.242 103 I C 2.576 178.708 176.117 0.024 0.000 1.064 103 I CA 1.612 62.933 61.300 0.036 0.000 1.320 103 I CB -0.221 37.819 38.000 0.067 0.000 1.028 103 I HN 0.270 nan 8.210 nan 0.000 0.406 104 M N 0.001 119.609 119.600 0.015 0.000 2.267 104 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 104 M C 2.061 178.338 176.300 -0.039 0.000 1.063 104 M CA 1.640 56.943 55.300 0.006 0.000 1.090 104 M CB -0.131 32.470 32.600 0.002 0.000 1.392 104 M HN 0.131 nan 8.290 nan 0.000 0.422 105 K N -1.211 119.133 120.400 -0.094 0.000 2.288 105 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 105 K C 1.525 178.213 176.600 0.146 0.000 1.048 105 K CA 0.754 56.983 56.287 -0.097 0.000 0.956 105 K CB 0.185 32.587 32.500 -0.163 0.000 0.746 105 K HN 0.200 nan 8.250 nan 0.000 0.461 106 V N 1.186 121.160 119.914 0.099 0.000 3.578 106 V HA 0.164 4.284 4.120 -0.000 0.000 0.290 106 V C -0.032 176.140 176.094 0.130 0.000 1.376 106 V CA -0.045 62.329 62.300 0.124 0.000 1.083 106 V CB 0.216 32.088 31.823 0.082 0.000 0.911 106 V HN 0.097 nan 8.190 nan 0.000 0.433 107 L N 2.054 123.347 121.223 0.117 0.000 2.290 107 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 107 L C -0.141 176.874 176.870 0.243 0.000 1.078 107 L CA 0.016 54.954 54.840 0.163 0.000 0.815 107 L CB 0.877 42.966 42.059 0.050 0.000 1.162 107 L HN 0.225 nan 8.230 nan 0.000 0.435 108 N N 2.379 121.295 118.700 0.360 0.000 2.751 108 N HA 0.179 4.919 4.740 -0.000 0.000 0.238 108 N C -1.349 174.191 175.510 0.049 0.000 1.351 108 N CA -0.371 52.809 53.050 0.216 0.000 0.751 108 N CB 0.367 38.992 38.487 0.231 0.000 1.342 108 N HN 0.531 nan 8.380 nan 0.000 0.540 109 H N 2.494 121.434 119.070 -0.217 0.000 2.865 109 H HA 0.413 4.968 4.556 -0.000 0.000 0.362 109 H C -2.274 172.845 175.328 -0.349 0.000 1.114 109 H CA -1.655 54.007 56.048 -0.643 0.000 1.208 109 H CB 2.668 31.875 29.762 -0.926 0.000 1.727 109 H HN 0.212 nan 8.280 nan 0.000 0.534 110 P HA -0.060 nan 4.420 nan 0.000 0.225 110 P C -0.187 177.125 177.300 0.021 0.000 1.148 110 P CA 0.959 63.971 63.100 -0.146 0.000 0.779 110 P CB 0.372 31.939 31.700 -0.221 0.000 0.780 111 N N -0.507 118.317 118.700 0.206 0.000 2.328 111 N HA 0.288 5.028 4.740 -0.000 0.000 0.247 111 N C -0.251 175.308 175.510 0.080 0.000 1.165 111 N CA -0.181 52.952 53.050 0.138 0.000 0.873 111 N CB 0.373 38.939 38.487 0.132 0.000 1.125 111 N HN 0.121 nan 8.380 nan 0.000 0.513 112 I N 1.116 121.741 120.570 0.092 0.000 2.512 112 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 112 I C -0.028 176.137 176.117 0.080 0.000 1.069 112 I CA -1.225 60.120 61.300 0.075 0.000 1.056 112 I CB 2.088 40.097 38.000 0.015 0.000 1.229 112 I HN -0.154 nan 8.210 nan 0.000 0.429 113 V N 6.106 126.066 119.914 0.078 0.000 2.694 113 V HA 0.160 4.280 4.120 -0.000 0.000 0.306 113 V C 0.054 176.142 176.094 -0.011 0.000 1.054 113 V CA 0.423 62.742 62.300 0.032 0.000 1.161 113 V CB 0.913 32.750 31.823 0.023 0.000 0.916 113 V HN 0.666 nan 8.190 nan 0.000 0.490 114 K N 4.467 124.796 120.400 -0.118 0.000 2.130 114 K HA 0.462 4.781 4.320 -0.000 0.000 0.268 114 K C -0.737 175.602 176.600 -0.435 0.000 0.983 114 K CA -0.839 55.314 56.287 -0.224 0.000 0.893 114 K CB 1.504 33.858 32.500 -0.244 0.000 1.066 114 K HN 0.814 nan 8.250 nan 0.000 0.450 115 L N 3.623 124.707 121.223 -0.232 0.000 2.326 115 L HA 0.257 4.596 4.340 -0.000 0.000 0.278 115 L C 0.093 176.925 176.870 -0.063 0.000 1.092 115 L CA 0.526 55.256 54.840 -0.183 0.000 0.810 115 L CB 0.343 42.321 42.059 -0.135 0.000 1.153 115 L HN 0.581 nan 8.230 nan 0.000 0.439 116 F N 1.484 121.574 119.950 0.233 0.000 2.514 116 F HA 0.381 4.908 4.527 -0.000 0.000 0.281 116 F C 0.740 176.728 175.800 0.313 0.000 1.060 116 F CA -0.092 58.055 58.000 0.245 0.000 1.397 116 F CB 0.107 39.192 39.000 0.142 0.000 1.129 116 F HN 0.551 nan 8.300 nan 0.000 0.620 117 E N -0.375 120.078 120.200 0.421 0.000 2.392 117 E HA 0.556 4.906 4.350 -0.000 0.000 0.279 117 E C -1.940 174.753 176.600 0.156 0.000 0.964 117 E CA -0.493 56.106 56.400 0.332 0.000 0.777 117 E CB 2.666 32.565 29.700 0.332 0.000 1.249 117 E HN -0.230 nan 8.360 nan 0.000 0.449 118 V N 4.530 124.520 119.914 0.127 0.000 2.482 118 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 118 V C -0.484 175.656 176.094 0.076 0.000 1.026 118 V CA -0.509 61.806 62.300 0.025 0.000 0.856 118 V CB 1.364 33.141 31.823 -0.075 0.000 1.001 118 V HN 0.546 nan 8.190 nan 0.000 0.424 119 I N 4.117 124.745 120.570 0.096 0.000 2.404 119 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 119 I C -0.176 176.051 176.117 0.183 0.000 0.992 119 I CA -0.379 60.999 61.300 0.130 0.000 1.149 119 I CB 1.918 39.974 38.000 0.093 0.000 1.315 119 I HN 0.615 nan 8.210 nan 0.000 0.446 120 E N 5.020 125.313 120.200 0.155 0.000 2.260 120 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 120 E C -1.079 175.607 176.600 0.144 0.000 0.887 120 E CA -0.498 55.993 56.400 0.151 0.000 0.777 120 E CB 1.787 31.567 29.700 0.132 0.000 1.205 120 E HN 0.737 nan 8.360 nan 0.000 0.414 121 T N 0.756 115.404 114.554 0.156 0.000 2.922 121 T HA 0.218 4.567 4.350 -0.000 0.000 0.281 121 T C 1.109 175.856 174.700 0.079 0.000 1.005 121 T CA -0.616 61.556 62.100 0.121 0.000 0.982 121 T CB 1.329 70.289 68.868 0.153 0.000 1.158 121 T HN 0.475 nan 8.240 nan 0.000 0.566 122 E N 0.891 121.127 120.200 0.059 0.000 2.065 122 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 122 E C 1.660 178.275 176.600 0.025 0.000 1.016 122 E CA 2.036 58.457 56.400 0.035 0.000 0.818 122 E CB -0.237 29.480 29.700 0.029 0.000 0.749 122 E HN 0.722 nan 8.360 nan 0.000 0.453 123 K N -1.526 118.890 120.400 0.026 0.000 2.370 123 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 123 K C -0.041 176.545 176.600 -0.024 0.000 1.070 123 K CA 0.604 56.892 56.287 0.002 0.000 0.998 123 K CB 0.944 33.446 32.500 0.003 0.000 0.911 123 K HN -0.031 nan 8.250 nan 0.000 0.533 124 T N 1.352 115.893 114.554 -0.022 0.000 2.885 124 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 124 T C -1.382 173.239 174.700 -0.132 0.000 1.019 124 T CA -0.697 61.316 62.100 -0.144 0.000 1.010 124 T CB 1.992 70.703 68.868 -0.261 0.000 1.022 124 T HN -0.090 nan 8.240 nan 0.000 0.466 125 L N 3.084 124.160 121.223 -0.246 0.000 2.349 125 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 125 L C -1.826 174.866 176.870 -0.296 0.000 0.996 125 L CA -0.659 54.077 54.840 -0.172 0.000 0.825 125 L CB 0.677 42.640 42.059 -0.159 0.000 1.243 125 L HN 0.600 nan 8.230 nan 0.000 0.412 126 Y N 5.593 125.844 120.300 -0.082 0.000 2.335 126 Y HA 0.536 5.086 4.550 -0.000 0.000 0.339 126 Y C -0.316 175.503 175.900 -0.136 0.000 0.987 126 Y CA -0.605 57.441 58.100 -0.090 0.000 1.140 126 Y CB 1.317 39.739 38.460 -0.063 0.000 1.173 126 Y HN 0.384 nan 8.280 nan 0.000 0.486 127 L N 5.060 126.266 121.223 -0.029 0.000 2.301 127 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 127 L C -0.834 176.014 176.870 -0.037 0.000 1.022 127 L CA -0.857 53.926 54.840 -0.095 0.000 0.854 127 L CB 0.821 42.744 42.059 -0.226 0.000 1.226 127 L HN 0.382 nan 8.230 nan 0.000 0.429 128 V N 5.373 125.259 119.914 -0.046 0.000 2.389 128 V HA 0.324 4.444 4.120 -0.000 0.000 0.264 128 V C 0.495 176.631 176.094 0.070 0.000 1.049 128 V CA -0.106 62.164 62.300 -0.050 0.000 0.932 128 V CB 0.859 32.569 31.823 -0.189 0.000 1.011 128 V HN 0.749 nan 8.190 nan 0.000 0.475 129 M N 2.045 121.691 119.600 0.077 0.000 2.755 129 M HA 0.701 5.181 4.480 -0.000 0.000 0.298 129 M C -0.287 176.058 176.300 0.076 0.000 1.251 129 M CA -0.926 54.358 55.300 -0.027 0.000 0.817 129 M CB 1.801 34.393 32.600 -0.014 0.000 1.760 129 M HN 0.321 nan 8.290 nan 0.000 0.473 130 E N 0.962 121.086 120.200 -0.126 0.000 2.414 130 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 130 E C -1.904 174.799 176.600 0.172 0.000 1.000 130 E CA 0.156 56.606 56.400 0.085 0.000 0.914 130 E CB 0.645 30.309 29.700 -0.060 0.000 0.948 130 E HN 0.527 nan 8.360 nan 0.000 0.444 131 Y N 2.462 122.809 120.300 0.078 0.000 2.342 131 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 131 Y C -0.710 175.217 175.900 0.046 0.000 0.965 131 Y CA -1.017 57.117 58.100 0.057 0.000 1.159 131 Y CB 1.084 39.582 38.460 0.063 0.000 1.157 131 Y HN 0.451 nan 8.280 nan 0.000 0.486 132 A N 4.609 127.120 122.820 -0.514 0.000 2.650 132 A HA 0.325 4.645 4.320 -0.000 0.000 0.320 132 A C 1.066 178.245 177.584 -0.675 0.000 1.466 132 A CA 0.146 51.924 52.037 -0.432 0.000 1.099 132 A CB -0.637 18.245 19.000 -0.197 0.000 1.136 132 A HN 0.979 nan 8.150 nan 0.000 0.532 133 S N 1.800 117.113 115.700 -0.644 0.000 2.474 133 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 133 S C 1.482 175.988 174.600 -0.155 0.000 0.997 133 S CA 1.238 59.161 58.200 -0.461 0.000 0.949 133 S CB -0.164 63.009 63.200 -0.044 0.000 0.766 133 S HN 0.906 nan 8.310 nan 0.000 0.517 134 G N 0.480 109.210 108.800 -0.116 0.000 2.985 134 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 134 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 134 G C 0.891 175.799 174.900 0.015 0.000 1.165 134 G CA 0.049 45.140 45.100 -0.016 0.000 0.776 134 G HN 1.131 nan 8.290 nan 0.000 0.541 135 G N 0.119 108.900 108.800 -0.032 0.000 2.645 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 135 G C -0.254 174.669 174.900 0.039 0.000 1.331 135 G CA -0.306 44.804 45.100 0.018 0.000 0.890 135 G HN 0.491 nan 8.290 nan 0.000 0.572 136 E N -0.971 119.281 120.200 0.087 0.000 2.366 136 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 136 E C 1.377 178.070 176.600 0.155 0.000 1.051 136 E CA -0.236 56.232 56.400 0.113 0.000 0.884 136 E CB 1.745 31.541 29.700 0.161 0.000 1.006 136 E HN 0.370 nan 8.360 nan 0.000 0.417 137 V N 2.827 122.817 119.914 0.127 0.000 2.626 137 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 137 V C 1.581 177.798 176.094 0.206 0.000 1.067 137 V CA 1.471 63.850 62.300 0.132 0.000 1.081 137 V CB -0.513 31.349 31.823 0.064 0.000 0.686 137 V HN 0.695 nan 8.190 nan 0.000 0.468 138 F N 1.483 121.481 119.950 0.081 0.000 2.095 138 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 138 F C 2.237 178.091 175.800 0.089 0.000 1.104 138 F CA 2.212 60.264 58.000 0.086 0.000 1.232 138 F CB -0.248 38.789 39.000 0.062 0.000 0.987 138 F HN 0.230 nan 8.300 nan 0.000 0.475 139 D N -1.077 119.441 120.400 0.198 0.000 2.224 139 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 139 D C 1.902 178.209 176.300 0.013 0.000 0.965 139 D CA 1.150 55.188 54.000 0.062 0.000 0.852 139 D CB -0.547 40.355 40.800 0.170 0.000 0.947 139 D HN 0.441 nan 8.370 nan 0.000 0.494 140 Y N 1.599 121.900 120.300 0.003 0.000 2.200 140 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 140 Y C 2.198 178.104 175.900 0.011 0.000 1.137 140 Y CA 1.075 59.213 58.100 0.064 0.000 1.163 140 Y CB -0.333 38.185 38.460 0.097 0.000 0.988 140 Y HN -0.139 nan 8.280 nan 0.000 0.518 141 L N -1.256 120.036 121.223 0.114 0.000 2.017 141 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 141 L C 2.409 179.167 176.870 -0.187 0.000 1.073 141 L CA 1.276 56.105 54.840 -0.018 0.000 0.745 141 L CB -0.882 41.154 42.059 -0.039 0.000 0.894 141 L HN 0.079 nan 8.230 nan 0.000 0.432 142 V N 0.076 119.804 119.914 -0.310 0.000 2.282 142 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 142 V C 2.721 178.648 176.094 -0.278 0.000 1.057 142 V CA 2.005 64.117 62.300 -0.313 0.000 1.032 142 V CB -0.911 30.676 31.823 -0.393 0.000 0.645 142 V HN 0.516 nan 8.190 nan 0.000 0.447 143 A N -1.077 121.527 122.820 -0.361 0.000 1.855 143 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 143 A C 2.024 179.237 177.584 -0.618 0.000 1.191 143 A CA 1.850 53.556 52.037 -0.552 0.000 0.613 143 A CB -0.544 17.959 19.000 -0.828 0.000 0.829 143 A HN 0.710 nan 8.150 nan 0.000 0.442 144 H N -1.393 117.469 119.070 -0.347 0.000 2.740 144 H HA 0.352 4.908 4.556 -0.000 0.000 0.265 144 H C 1.308 176.507 175.328 -0.216 0.000 0.978 144 H CA 0.552 56.398 56.048 -0.335 0.000 1.198 144 H CB 0.076 29.482 29.762 -0.592 0.000 1.467 144 H HN 0.704 nan 8.280 nan 0.000 0.511 145 G N 2.319 111.057 108.800 -0.103 0.000 2.760 145 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 145 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 145 G C -0.014 174.865 174.900 -0.035 0.000 1.359 145 G CA -0.381 44.678 45.100 -0.067 0.000 0.861 145 G HN 0.541 nan 8.290 nan 0.000 0.541 146 R N -0.519 119.945 120.500 -0.059 0.000 2.619 146 R HA 0.241 4.580 4.340 -0.000 0.000 0.268 146 R C 0.687 176.953 176.300 -0.058 0.000 0.990 146 R CA 0.358 56.405 56.100 -0.088 0.000 1.092 146 R CB 0.047 30.234 30.300 -0.189 0.000 0.935 146 R HN 0.528 nan 8.270 nan 0.000 0.415 147 M N 2.255 121.838 119.600 -0.029 0.000 2.242 147 M HA 0.164 4.644 4.480 -0.000 0.000 0.344 147 M C 0.445 176.704 176.300 -0.068 0.000 1.140 147 M CA 0.049 55.350 55.300 0.002 0.000 1.160 147 M CB 0.969 33.590 32.600 0.035 0.000 1.491 147 M HN 0.484 nan 8.290 nan 0.000 0.459 148 K N 1.615 121.986 120.400 -0.048 0.000 2.448 148 K HA -0.058 4.261 4.320 -0.000 0.000 0.278 148 K C 0.838 177.426 176.600 -0.019 0.000 1.009 148 K CA 0.166 56.414 56.287 -0.065 0.000 0.995 148 K CB 0.534 33.007 32.500 -0.046 0.000 0.917 148 K HN 0.629 nan 8.250 nan 0.000 0.481 149 E N 2.668 122.865 120.200 -0.004 0.000 2.253 149 E HA -0.318 4.032 4.350 -0.000 0.000 0.202 149 E C 1.456 178.108 176.600 0.088 0.000 1.014 149 E CA 1.737 58.216 56.400 0.132 0.000 0.823 149 E CB 0.191 29.995 29.700 0.174 0.000 0.736 149 E HN 0.421 nan 8.360 nan 0.000 0.478 150 K N 0.462 120.860 120.400 -0.004 0.000 2.031 150 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 150 K C 2.119 178.705 176.600 -0.024 0.000 1.049 150 K CA 1.552 57.808 56.287 -0.052 0.000 0.939 150 K CB -0.030 32.442 32.500 -0.048 0.000 0.717 150 K HN 0.086 nan 8.250 nan 0.000 0.438 151 E N -0.203 119.998 120.200 0.002 0.000 2.150 151 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 151 E C 1.703 178.330 176.600 0.045 0.000 0.985 151 E CA 0.855 57.262 56.400 0.011 0.000 0.814 151 E CB -0.062 29.643 29.700 0.008 0.000 0.752 151 E HN 0.410 nan 8.360 nan 0.000 0.466 152 A N 1.736 124.612 122.820 0.093 0.000 1.877 152 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 152 A C 2.216 179.978 177.584 0.297 0.000 1.186 152 A CA 1.661 53.802 52.037 0.175 0.000 0.620 152 A CB -0.638 18.490 19.000 0.213 0.000 0.822 152 A HN 0.262 nan 8.150 nan 0.000 0.443 153 R N -0.315 120.308 120.500 0.206 0.000 2.096 153 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 153 R C 2.307 178.657 176.300 0.083 0.000 1.139 153 R CA 1.771 57.867 56.100 -0.007 0.000 0.952 153 R CB -0.529 29.494 30.300 -0.460 0.000 0.854 153 R HN 0.446 nan 8.270 nan 0.000 0.436 154 A N 1.574 124.425 122.820 0.051 0.000 1.869 154 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 154 A C 1.996 179.616 177.584 0.060 0.000 1.203 154 A CA 2.134 54.198 52.037 0.045 0.000 0.638 154 A CB -0.531 18.485 19.000 0.026 0.000 0.831 154 A HN 0.415 nan 8.150 nan 0.000 0.450 155 K N -1.862 118.587 120.400 0.083 0.000 2.097 155 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 155 K C 1.869 178.570 176.600 0.167 0.000 1.050 155 K CA 1.296 57.633 56.287 0.083 0.000 0.938 155 K CB -0.423 32.105 32.500 0.046 0.000 0.718 155 K HN 0.440 nan 8.250 nan 0.000 0.442 156 F N 2.829 122.818 119.950 0.064 0.000 2.186 156 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 156 F C 2.318 178.168 175.800 0.083 0.000 1.090 156 F CA 1.070 59.126 58.000 0.093 0.000 1.307 156 F CB -0.134 38.999 39.000 0.221 0.000 1.019 156 F HN -0.113 nan 8.300 nan 0.000 0.489 157 R N -0.276 120.288 120.500 0.107 0.000 2.105 157 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 157 R C 2.221 178.485 176.300 -0.059 0.000 1.135 157 R CA 1.844 57.925 56.100 -0.032 0.000 0.967 157 R CB -0.402 29.844 30.300 -0.090 0.000 0.861 157 R HN 0.430 nan 8.270 nan 0.000 0.442 158 Q N 0.091 119.877 119.800 -0.022 0.000 2.079 158 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 158 Q C 2.150 178.123 176.000 -0.045 0.000 0.974 158 Q CA 1.262 57.061 55.803 -0.007 0.000 0.840 158 Q CB -0.040 28.704 28.738 0.011 0.000 0.898 158 Q HN 0.352 nan 8.270 nan 0.000 0.430 159 I N -0.045 120.476 120.570 -0.082 0.000 2.179 159 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 159 I C 2.164 178.153 176.117 -0.214 0.000 1.088 159 I CA 0.943 62.164 61.300 -0.131 0.000 1.357 159 I CB -0.255 37.685 38.000 -0.099 0.000 1.051 159 I HN 0.032 nan 8.210 nan 0.000 0.409 160 V N -0.324 119.392 119.914 -0.330 0.000 2.407 160 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 160 V C 2.559 178.563 176.094 -0.149 0.000 1.055 160 V CA 2.076 64.208 62.300 -0.281 0.000 1.049 160 V CB -0.728 30.900 31.823 -0.325 0.000 0.662 160 V HN 0.462 nan 8.190 nan 0.000 0.455 161 S N 0.112 115.755 115.700 -0.096 0.000 2.359 161 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 161 S C 2.150 176.675 174.600 -0.125 0.000 1.035 161 S CA 1.828 60.033 58.200 0.009 0.000 1.018 161 S CB -0.360 62.913 63.200 0.123 0.000 0.876 161 S HN 0.631 nan 8.310 nan 0.000 0.448 162 A N 0.600 123.196 122.820 -0.373 0.000 1.898 162 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 162 A C 2.342 179.716 177.584 -0.349 0.000 1.181 162 A CA 1.764 53.349 52.037 -0.753 0.000 0.620 162 A CB -0.957 17.721 19.000 -0.536 0.000 0.819 162 A HN 0.464 nan 8.150 nan 0.000 0.442 163 V N 0.045 119.848 119.914 -0.184 0.000 2.358 163 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 163 V C 2.732 178.577 176.094 -0.414 0.000 1.047 163 V CA 1.999 64.211 62.300 -0.147 0.000 1.035 163 V CB -0.731 30.997 31.823 -0.158 0.000 0.658 163 V HN 0.648 nan 8.190 nan 0.000 0.452 164 Q N -0.482 119.149 119.800 -0.282 0.000 2.170 164 Q HA -0.244 4.096 4.340 -0.000 0.000 0.203 164 Q C 2.188 178.153 176.000 -0.058 0.000 0.976 164 Q CA 1.953 57.651 55.803 -0.174 0.000 0.858 164 Q CB -0.380 28.333 28.738 -0.042 0.000 0.907 164 Q HN 0.762 nan 8.270 nan 0.000 0.433 165 Y N 0.326 120.523 120.300 -0.172 0.000 2.165 165 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 165 Y C 2.358 178.173 175.900 -0.141 0.000 1.155 165 Y CA 1.733 59.775 58.100 -0.097 0.000 1.164 165 Y CB -0.705 37.691 38.460 -0.106 0.000 0.978 165 Y HN 0.206 nan 8.280 nan 0.000 0.513 166 C N -0.053 118.999 119.300 -0.413 0.000 2.457 166 C HA -0.120 4.339 4.460 -0.000 0.000 0.278 166 C C 2.482 177.397 174.990 -0.124 0.000 1.309 166 C CA 1.204 59.952 59.018 -0.451 0.000 1.735 166 C CB -1.609 25.772 27.740 -0.598 0.000 1.992 166 C HN 0.656 nan 8.230 nan 0.000 0.493 167 H N 0.392 119.376 119.070 -0.143 0.000 2.422 167 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 167 H C 2.328 177.456 175.328 -0.333 0.000 1.098 167 H CA 1.145 57.090 56.048 -0.171 0.000 1.315 167 H CB -0.078 29.621 29.762 -0.105 0.000 1.382 167 H HN 0.629 nan 8.280 nan 0.000 0.523 168 Q N 0.932 120.644 119.800 -0.147 0.000 2.124 168 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 168 Q C 1.423 177.295 176.000 -0.212 0.000 0.977 168 Q CA 1.114 56.795 55.803 -0.203 0.000 0.850 168 Q CB 0.092 28.788 28.738 -0.070 0.000 0.901 168 Q HN 0.467 nan 8.270 nan 0.000 0.429 169 K N -0.090 120.213 120.400 -0.162 0.000 2.476 169 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 169 K C -0.668 176.030 176.600 0.164 0.000 1.025 169 K CA -0.116 56.164 56.287 -0.012 0.000 1.138 169 K CB 0.135 32.566 32.500 -0.115 0.000 0.860 169 K HN 0.067 nan 8.250 nan 0.000 0.515 170 F N 0.896 120.846 119.950 0.000 0.000 2.905 170 F HA -0.220 4.307 4.527 -0.000 0.000 0.291 170 F C -0.243 175.573 175.800 0.026 0.000 1.002 170 F CA 0.332 58.339 58.000 0.011 0.000 0.978 170 F CB -1.589 37.411 39.000 0.001 0.000 1.036 170 F HN 0.107 nan 8.300 nan 0.000 0.820 171 I N 0.899 121.555 120.570 0.144 0.000 2.497 171 I HA 0.456 4.626 4.170 -0.000 0.000 0.284 171 I C -0.459 175.831 176.117 0.289 0.000 1.060 171 I CA -1.080 60.321 61.300 0.169 0.000 1.071 171 I CB 1.745 39.803 38.000 0.096 0.000 1.216 171 I HN 0.014 nan 8.210 nan 0.000 0.442 172 V N 4.539 124.601 119.914 0.247 0.000 2.732 172 V HA 0.432 4.551 4.120 -0.000 0.000 0.310 172 V C 0.437 176.699 176.094 0.281 0.000 1.053 172 V CA 0.016 62.501 62.300 0.308 0.000 0.957 172 V CB 1.825 33.717 31.823 0.114 0.000 1.018 172 V HN 0.798 nan 8.190 nan 0.000 0.452 173 H N 3.713 122.878 119.070 0.158 0.000 2.329 173 H HA 0.175 4.731 4.556 -0.000 0.000 0.306 173 H C 1.541 176.816 175.328 -0.088 0.000 1.062 173 H CA 1.875 57.825 56.048 -0.163 0.000 1.364 173 H CB 0.359 29.792 29.762 -0.548 0.000 1.409 173 H HN 0.896 nan 8.280 nan 0.000 0.519 174 R N -0.775 119.841 120.500 0.193 0.000 3.785 174 R HA -0.195 4.145 4.340 -0.000 0.000 0.476 174 R C -0.275 176.129 176.300 0.173 0.000 0.905 174 R CA 1.412 57.630 56.100 0.197 0.000 1.412 174 R CB -1.458 28.911 30.300 0.115 0.000 2.077 174 R HN 0.369 nan 8.270 nan 0.000 0.504 175 D N -0.201 120.343 120.400 0.241 0.000 2.712 175 D HA 0.172 4.811 4.640 -0.000 0.000 0.300 175 D C -0.857 175.483 176.300 0.067 0.000 1.521 175 D CA -0.326 53.752 54.000 0.130 0.000 0.790 175 D CB 0.415 41.209 40.800 -0.010 0.000 1.155 175 D HN -0.093 nan 8.370 nan 0.000 0.456 176 L N 2.273 123.462 121.223 -0.056 0.000 2.559 176 L HA 0.189 4.529 4.340 -0.000 0.000 0.274 176 L C 0.551 177.149 176.870 -0.453 0.000 1.205 176 L CA 0.949 55.540 54.840 -0.416 0.000 0.907 176 L CB -0.152 41.699 42.059 -0.348 0.000 1.153 176 L HN 0.235 nan 8.230 nan 0.000 0.490 177 K N 2.334 122.377 120.400 -0.595 0.000 2.607 177 K HA 0.569 4.889 4.320 -0.000 0.000 0.287 177 K C 0.096 176.370 176.600 -0.543 0.000 0.996 177 K CA -0.250 55.373 56.287 -1.106 0.000 0.876 177 K CB 0.689 32.617 32.500 -0.953 0.000 1.496 177 K HN 0.210 nan 8.250 nan 0.000 0.415 178 A N 0.980 123.595 122.820 -0.342 0.000 2.032 178 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 178 A C 1.489 179.111 177.584 0.063 0.000 1.165 178 A CA 2.028 54.091 52.037 0.043 0.000 0.645 178 A CB -0.737 18.454 19.000 0.317 0.000 0.807 178 A HN 0.806 nan 8.150 nan 0.000 0.453 179 E N -0.322 119.851 120.200 -0.045 0.000 2.274 179 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 179 E C 1.580 178.130 176.600 -0.084 0.000 0.996 179 E CA 1.045 57.396 56.400 -0.082 0.000 0.840 179 E CB -0.264 29.296 29.700 -0.233 0.000 0.772 179 E HN 0.788 nan 8.360 nan 0.000 0.491 180 N N -0.366 118.257 118.700 -0.128 0.000 2.422 180 N HA 0.070 4.810 4.740 -0.000 0.000 0.181 180 N C -0.470 174.979 175.510 -0.102 0.000 1.080 180 N CA -0.084 52.891 53.050 -0.125 0.000 0.893 180 N CB 0.308 38.681 38.487 -0.190 0.000 0.973 180 N HN 0.045 nan 8.380 nan 0.000 0.456 181 L N 2.572 123.747 121.223 -0.080 0.000 2.302 181 L HA 0.306 4.646 4.340 -0.000 0.000 0.285 181 L C -0.258 176.599 176.870 -0.020 0.000 1.090 181 L CA -0.253 54.556 54.840 -0.052 0.000 0.866 181 L CB 0.372 42.407 42.059 -0.040 0.000 1.244 181 L HN 0.026 nan 8.230 nan 0.000 0.435 182 L N 3.668 124.876 121.223 -0.025 0.000 2.479 182 L HA 0.530 4.869 4.340 -0.000 0.000 0.249 182 L C -0.214 176.635 176.870 -0.036 0.000 1.178 182 L CA -0.690 54.134 54.840 -0.027 0.000 0.811 182 L CB 1.038 43.074 42.059 -0.038 0.000 1.187 182 L HN 0.436 nan 8.230 nan 0.000 0.480 183 L N 0.424 121.617 121.223 -0.050 0.000 2.436 183 L HA 0.315 4.654 4.340 -0.000 0.000 0.268 183 L C -0.627 176.202 176.870 -0.070 0.000 0.974 183 L CA -0.813 53.993 54.840 -0.057 0.000 0.826 183 L CB 2.035 44.056 42.059 -0.063 0.000 1.291 183 L HN 0.627 nan 8.230 nan 0.000 0.406 184 D N 2.198 122.570 120.400 -0.047 0.000 2.425 184 D HA 0.215 4.854 4.640 -0.000 0.000 0.274 184 D C 1.079 177.365 176.300 -0.023 0.000 1.242 184 D CA -0.053 53.923 54.000 -0.039 0.000 1.060 184 D CB 0.717 41.523 40.800 0.011 0.000 1.112 184 D HN 0.460 nan 8.370 nan 0.000 0.561 185 A N -0.983 121.840 122.820 0.005 0.000 2.121 185 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 185 A C 0.892 178.487 177.584 0.020 0.000 1.154 185 A CA 1.118 53.168 52.037 0.022 0.000 0.679 185 A CB -0.406 18.621 19.000 0.045 0.000 0.795 185 A HN 0.546 nan 8.150 nan 0.000 0.458 186 D N -0.763 119.645 120.400 0.013 0.000 2.593 186 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 186 D C 0.114 176.405 176.300 -0.014 0.000 1.257 186 D CA -0.131 53.872 54.000 0.007 0.000 0.828 186 D CB 0.462 41.271 40.800 0.015 0.000 1.049 186 D HN 0.176 nan 8.370 nan 0.000 0.490 187 M N -0.010 119.571 119.600 -0.032 0.000 2.856 187 M HA -0.193 4.287 4.480 -0.000 0.000 0.189 187 M C -0.488 175.774 176.300 -0.063 0.000 0.612 187 M CA 0.663 55.917 55.300 -0.076 0.000 0.673 187 M CB -2.185 30.357 32.600 -0.098 0.000 2.440 187 M HN 0.086 nan 8.290 nan 0.000 0.437 188 N N 1.197 119.878 118.700 -0.030 0.000 2.530 188 N HA 0.378 5.118 4.740 -0.000 0.000 0.273 188 N C 0.321 175.820 175.510 -0.019 0.000 1.173 188 N CA -0.188 52.852 53.050 -0.016 0.000 0.967 188 N CB 1.056 39.548 38.487 0.008 0.000 1.109 188 N HN 0.323 nan 8.380 nan 0.000 0.453 189 I N 2.050 122.612 120.570 -0.013 0.000 2.529 189 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 189 I C 0.421 176.542 176.117 0.007 0.000 1.082 189 I CA 0.144 61.437 61.300 -0.011 0.000 1.406 189 I CB 0.397 38.393 38.000 -0.007 0.000 1.405 189 I HN 0.127 nan 8.210 nan 0.000 0.548 190 K N 7.883 128.285 120.400 0.003 0.000 2.616 190 K HA 0.491 4.811 4.320 -0.000 0.000 0.241 190 K C -0.555 176.057 176.600 0.020 0.000 0.961 190 K CA -0.520 55.780 56.287 0.020 0.000 0.942 190 K CB 1.807 34.314 32.500 0.012 0.000 1.153 190 K HN 0.482 nan 8.250 nan 0.000 0.452 191 I N 2.195 122.792 120.570 0.045 0.000 2.556 191 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 191 I C 0.724 176.904 176.117 0.105 0.000 1.114 191 I CA -0.125 61.207 61.300 0.054 0.000 1.418 191 I CB 0.979 39.047 38.000 0.114 0.000 1.394 191 I HN 0.491 nan 8.210 nan 0.000 0.552 192 A N 3.979 126.828 122.820 0.048 0.000 2.288 192 A HA 0.565 4.885 4.320 -0.000 0.000 0.328 192 A C 0.093 177.720 177.584 0.072 0.000 1.123 192 A CA -0.355 51.713 52.037 0.052 0.000 0.861 192 A CB 0.792 19.785 19.000 -0.011 0.000 1.272 192 A HN 0.806 nan 8.150 nan 0.000 0.490 193 D N -1.542 118.853 120.400 -0.008 0.000 3.017 193 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 193 D C 0.164 176.330 176.300 -0.224 0.000 1.141 193 D CA 1.301 55.219 54.000 -0.138 0.000 0.848 193 D CB -1.760 38.940 40.800 -0.166 0.000 1.102 193 D HN 0.474 nan 8.370 nan 0.000 0.427 194 F N 0.078 119.998 119.950 -0.049 0.000 2.187 194 F HA 0.121 4.648 4.527 -0.000 0.000 0.295 194 F C 2.350 178.087 175.800 -0.104 0.000 1.091 194 F CA 1.662 59.620 58.000 -0.071 0.000 1.308 194 F CB 0.155 39.193 39.000 0.064 0.000 1.030 194 F HN 0.177 nan 8.300 nan 0.000 0.487 195 G N -0.725 108.189 108.800 0.190 0.000 2.680 195 G HA2 0.010 3.970 3.960 -0.000 0.000 0.224 195 G HA3 0.010 3.970 3.960 -0.000 0.000 0.224 195 G C -0.269 174.704 174.900 0.121 0.000 1.454 195 G CA 0.035 45.222 45.100 0.145 0.000 0.900 195 G HN 0.152 nan 8.290 nan 0.000 0.570 196 F N 1.253 121.211 119.950 0.013 0.000 2.399 196 F HA 0.733 5.260 4.527 -0.000 0.000 0.328 196 F C -0.097 175.707 175.800 0.006 0.000 1.084 196 F CA -1.178 56.842 58.000 0.033 0.000 1.053 196 F CB 2.173 41.205 39.000 0.053 0.000 1.209 196 F HN 0.178 nan 8.300 nan 0.000 0.502 197 S N 2.892 118.069 115.700 -0.873 0.000 2.454 197 S HA 0.393 4.863 4.470 -0.000 0.000 0.306 197 S C -0.731 173.341 174.600 -0.880 0.000 1.100 197 S CA -0.795 56.972 58.200 -0.722 0.000 1.087 197 S CB 0.384 63.379 63.200 -0.341 0.000 1.019 197 S HN 0.746 nan 8.310 nan 0.000 0.480 198 N N 3.444 121.772 118.700 -0.619 0.000 2.758 198 N HA 0.263 5.003 4.740 -0.000 0.000 0.293 198 N C 0.376 175.754 175.510 -0.221 0.000 1.273 198 N CA -0.200 52.633 53.050 -0.362 0.000 1.022 198 N CB 0.543 38.908 38.487 -0.203 0.000 1.334 198 N HN 0.802 nan 8.380 nan 0.000 0.519 199 E N -0.365 119.696 120.200 -0.231 0.000 2.661 199 E HA 0.072 4.422 4.350 -0.000 0.000 0.202 199 E C -0.702 175.788 176.600 -0.184 0.000 0.911 199 E CA -0.196 56.094 56.400 -0.183 0.000 1.581 199 E CB 0.335 29.926 29.700 -0.183 0.000 1.667 199 E HN 0.254 nan 8.360 nan 0.000 0.911 200 F N 2.224 121.944 119.950 -0.382 0.000 2.404 200 F HA 0.477 5.004 4.527 -0.000 0.000 0.354 200 F C -0.102 175.423 175.800 -0.459 0.000 1.122 200 F CA -0.225 57.515 58.000 -0.433 0.000 1.080 200 F CB 1.702 40.405 39.000 -0.496 0.000 1.131 200 F HN -0.221 nan 8.300 nan 0.000 0.471 201 T N 4.675 118.598 114.554 -1.052 0.000 2.912 201 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 201 T C -0.245 173.507 174.700 -1.579 0.000 0.989 201 T CA -0.521 60.970 62.100 -1.015 0.000 0.995 201 T CB 0.545 69.165 68.868 -0.412 0.000 1.077 201 T HN 0.451 nan 8.240 nan 0.000 0.531 202 F N 2.222 121.723 119.950 -0.749 0.000 2.669 202 F HA 0.403 4.930 4.527 -0.000 0.000 0.353 202 F C 1.758 177.467 175.800 -0.152 0.000 1.192 202 F CA 0.220 57.936 58.000 -0.474 0.000 1.317 202 F CB -0.362 38.545 39.000 -0.154 0.000 1.652 202 F HN 0.927 nan 8.300 nan 0.000 0.608 203 G N 0.365 109.141 108.800 -0.039 0.000 2.234 203 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 203 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 203 G C 1.352 176.271 174.900 0.032 0.000 0.987 203 G CA 0.511 45.658 45.100 0.078 0.000 0.625 203 G HN 0.486 nan 8.290 nan 0.000 0.532 204 N N 0.360 119.057 118.700 -0.006 0.000 2.270 204 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 204 N C 1.105 176.606 175.510 -0.015 0.000 1.016 204 N CA 1.100 54.148 53.050 -0.004 0.000 0.870 204 N CB 0.048 38.530 38.487 -0.009 0.000 0.979 204 N HN 0.428 nan 8.380 nan 0.000 0.431 205 K N 0.803 121.178 120.400 -0.042 0.000 2.400 205 K HA 0.436 4.756 4.320 -0.000 0.000 0.249 205 K C 0.126 176.720 176.600 -0.009 0.000 1.069 205 K CA -0.702 55.564 56.287 -0.035 0.000 0.965 205 K CB 0.572 33.032 32.500 -0.067 0.000 1.365 205 K HN -0.103 nan 8.250 nan 0.000 0.539 206 L N 2.692 123.912 121.223 -0.005 0.000 2.556 206 L HA 0.168 4.508 4.340 -0.000 0.000 0.245 206 L C -0.425 176.465 176.870 0.034 0.000 1.174 206 L CA -0.400 54.455 54.840 0.025 0.000 1.117 206 L CB 0.091 42.162 42.059 0.020 0.000 1.409 206 L HN 0.213 nan 8.230 nan 0.000 0.411 207 D N 1.726 122.155 120.400 0.048 0.000 2.458 207 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 207 D C 0.804 177.195 176.300 0.152 0.000 1.146 207 D CA 0.397 54.401 54.000 0.005 0.000 0.877 207 D CB 1.465 42.178 40.800 -0.144 0.000 1.176 207 D HN 0.486 nan 8.370 nan 0.000 0.461 208 E N 1.046 121.295 120.200 0.081 0.000 2.447 208 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 208 E C 0.077 176.848 176.600 0.285 0.000 1.028 208 E CA -0.235 56.260 56.400 0.158 0.000 0.876 208 E CB 0.005 29.743 29.700 0.063 0.000 0.885 208 E HN 0.455 nan 8.360 nan 0.000 0.500 209 F N -0.327 119.607 119.950 -0.027 0.000 3.100 209 F HA -0.282 4.245 4.527 -0.000 0.000 0.283 209 F C 0.141 175.920 175.800 -0.036 0.000 0.900 209 F CA -0.310 57.670 58.000 -0.034 0.000 1.010 209 F CB -2.359 36.623 39.000 -0.030 0.000 1.029 209 F HN 0.091 nan 8.300 nan 0.000 0.637 210 C N 1.643 120.975 119.300 0.053 0.000 2.523 210 C HA 0.320 4.780 4.460 -0.000 0.000 0.406 210 C C 1.823 176.798 174.990 -0.025 0.000 1.449 210 C CA 1.331 60.346 59.018 -0.005 0.000 1.588 210 C CB -0.167 27.522 27.740 -0.084 0.000 2.514 210 C HN 1.169 nan 8.230 nan 0.000 0.606 211 G N 3.473 112.289 108.800 0.027 0.000 2.241 211 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 211 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 211 G C 1.160 176.206 174.900 0.243 0.000 0.998 211 G CA 0.534 45.690 45.100 0.093 0.000 0.621 211 G HN 0.667 nan 8.290 nan 0.000 0.519 212 S N 1.627 117.438 115.700 0.186 0.000 2.355 212 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 212 S C 0.104 174.883 174.600 0.299 0.000 1.031 212 S CA 1.834 60.167 58.200 0.222 0.000 0.993 212 S CB -0.718 62.591 63.200 0.182 0.000 0.859 212 S HN 0.519 nan 8.310 nan 0.000 0.453 213 P HA -0.013 nan 4.420 nan 0.000 0.217 213 P C -1.651 175.815 177.300 0.277 0.000 1.150 213 P CA 1.304 64.545 63.100 0.234 0.000 0.832 213 P CB -1.055 30.758 31.700 0.188 0.000 0.787 214 P HA -0.087 nan 4.420 nan 0.000 0.230 214 P C 0.518 177.838 177.300 0.035 0.000 1.158 214 P CA 1.185 64.335 63.100 0.083 0.000 0.769 214 P CB -0.489 31.155 31.700 -0.094 0.000 0.807 215 Y N -0.841 119.616 120.300 0.262 0.000 2.449 215 Y HA 0.410 4.960 4.550 -0.000 0.000 0.254 215 Y C 1.437 177.586 175.900 0.413 0.000 1.140 215 Y CA -0.630 57.654 58.100 0.305 0.000 1.272 215 Y CB -0.725 37.851 38.460 0.193 0.000 1.114 215 Y HN -0.175 nan 8.280 nan 0.000 0.525 216 A N 1.367 124.462 122.820 0.459 0.000 2.498 216 A HA 0.528 4.848 4.320 -0.000 0.000 0.239 216 A C 0.576 178.289 177.584 0.214 0.000 1.068 216 A CA 0.015 52.255 52.037 0.337 0.000 0.766 216 A CB -0.198 18.881 19.000 0.131 0.000 1.003 216 A HN 0.335 nan 8.150 nan 0.000 0.497 217 A N 3.962 126.819 122.820 0.061 0.000 2.340 217 A HA 0.596 4.916 4.320 -0.000 0.000 0.268 217 A C -1.223 176.117 177.584 -0.407 0.000 1.100 217 A CA -1.416 50.233 52.037 -0.646 0.000 0.803 217 A CB -0.104 18.605 19.000 -0.486 0.000 1.043 217 A HN 0.594 nan 8.150 nan 0.000 0.488 218 P HA -0.235 nan 4.420 nan 0.000 0.218 218 P C 0.845 178.088 177.300 -0.095 0.000 1.154 218 P CA 1.891 64.813 63.100 -0.297 0.000 0.872 218 P CB 0.102 31.540 31.700 -0.438 0.000 0.790 219 E N -0.904 119.211 120.200 -0.142 0.000 2.147 219 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 219 E C 1.845 178.466 176.600 0.035 0.000 1.005 219 E CA 0.875 57.248 56.400 -0.045 0.000 0.810 219 E CB -1.219 28.427 29.700 -0.090 0.000 0.736 219 E HN 0.166 nan 8.360 nan 0.000 0.460 220 L N -0.528 120.721 121.223 0.044 0.000 2.042 220 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 220 L C 1.413 178.049 176.870 -0.390 0.000 1.076 220 L CA 1.706 56.379 54.840 -0.278 0.000 0.749 220 L CB -0.186 41.450 42.059 -0.705 0.000 0.893 220 L HN 0.086 nan 8.230 nan 0.000 0.432 221 F N -1.363 118.546 119.950 -0.068 0.000 2.765 221 F HA 0.171 4.697 4.527 -0.000 0.000 0.302 221 F C 1.900 177.658 175.800 -0.070 0.000 1.111 221 F CA 0.132 58.084 58.000 -0.081 0.000 1.359 221 F CB -0.214 38.727 39.000 -0.099 0.000 1.097 221 F HN 0.172 nan 8.300 nan 0.000 0.577 222 Q N -0.468 119.370 119.800 0.063 0.000 2.217 222 Q HA 0.274 4.614 4.340 -0.000 0.000 0.217 222 Q C 1.451 177.453 176.000 0.003 0.000 0.844 222 Q CA 0.351 56.171 55.803 0.028 0.000 0.957 222 Q CB 1.013 29.755 28.738 0.007 0.000 1.127 222 Q HN 0.331 nan 8.270 nan 0.000 0.503 223 G N 1.755 110.547 108.800 -0.014 0.000 2.198 223 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 223 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 223 G C -0.012 174.880 174.900 -0.013 0.000 1.025 223 G CA 0.191 45.278 45.100 -0.023 0.000 0.769 223 G HN -0.027 nan 8.290 nan 0.000 0.507 224 K N 0.000 120.397 120.400 -0.006 0.000 2.109 224 K HA 0.423 4.743 4.320 -0.000 0.000 0.243 224 K C 0.966 177.577 176.600 0.018 0.000 1.006 224 K CA -0.754 55.532 56.287 -0.002 0.000 0.917 224 K CB 0.600 33.092 32.500 -0.014 0.000 1.081 224 K HN 0.104 nan 8.250 nan 0.000 0.468 225 K N 1.251 121.656 120.400 0.009 0.000 2.485 225 K HA -0.086 4.234 4.320 -0.000 0.000 0.277 225 K C -0.073 176.555 176.600 0.046 0.000 0.990 225 K CA 0.484 56.785 56.287 0.024 0.000 0.994 225 K CB 0.074 32.575 32.500 0.002 0.000 0.906 225 K HN 0.519 nan 8.250 nan 0.000 0.488 226 Y N 2.397 122.663 120.300 -0.057 0.000 2.557 226 Y HA 0.105 4.655 4.550 -0.000 0.000 0.352 226 Y C 0.224 176.102 175.900 -0.036 0.000 0.918 226 Y CA -0.098 57.966 58.100 -0.060 0.000 1.232 226 Y CB 0.277 38.685 38.460 -0.086 0.000 1.235 226 Y HN 0.625 nan 8.280 nan 0.000 0.596 227 D N -0.124 120.270 120.400 -0.010 0.000 2.597 227 D HA 0.123 4.762 4.640 -0.000 0.000 0.261 227 D C 1.213 177.493 176.300 -0.033 0.000 1.023 227 D CA 0.500 54.505 54.000 0.009 0.000 0.927 227 D CB 0.210 41.019 40.800 0.015 0.000 1.168 227 D HN 0.466 nan 8.370 nan 0.000 0.491 228 G N 2.035 110.787 108.800 -0.079 0.000 2.594 228 G HA2 0.167 4.127 3.960 -0.000 0.000 0.243 228 G HA3 0.167 4.127 3.960 -0.000 0.000 0.243 228 G C -1.568 173.248 174.900 -0.140 0.000 1.229 228 G CA -0.719 44.328 45.100 -0.089 0.000 0.843 228 G HN -0.041 nan 8.290 nan 0.000 0.578 229 P HA -0.074 nan 4.420 nan 0.000 0.234 229 P C 1.289 178.503 177.300 -0.144 0.000 1.167 229 P CA 0.768 63.626 63.100 -0.403 0.000 0.763 229 P CB 0.298 31.406 31.700 -0.987 0.000 0.835 230 E N 0.241 120.391 120.200 -0.083 0.000 2.204 230 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 230 E C 1.842 178.465 176.600 0.038 0.000 0.989 230 E CA 0.727 57.134 56.400 0.012 0.000 0.824 230 E CB -1.527 28.172 29.700 -0.000 0.000 0.756 230 E HN 0.095 nan 8.360 nan 0.000 0.477 231 V N 2.569 122.428 119.914 -0.090 0.000 2.287 231 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 231 V C 1.952 178.103 176.094 0.095 0.000 1.053 231 V CA 2.383 64.583 62.300 -0.166 0.000 1.027 231 V CB -0.549 30.970 31.823 -0.507 0.000 0.646 231 V HN 0.171 nan 8.190 nan 0.000 0.447 232 D N -0.293 120.196 120.400 0.148 0.000 2.149 232 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 232 D C 2.154 178.627 176.300 0.288 0.000 0.990 232 D CA 1.294 55.447 54.000 0.254 0.000 0.839 232 D CB -0.348 40.691 40.800 0.397 0.000 0.948 232 D HN 0.315 nan 8.370 nan 0.000 0.460 233 V N 1.018 121.123 119.914 0.317 0.000 2.255 233 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 233 V C 2.235 178.593 176.094 0.440 0.000 1.051 233 V CA 1.635 64.172 62.300 0.395 0.000 1.018 233 V CB -0.598 31.420 31.823 0.325 0.000 0.641 233 V HN 0.402 nan 8.190 nan 0.000 0.445 234 W N 1.157 122.584 121.300 0.212 0.000 2.302 234 W HA -0.275 4.385 4.660 -0.000 0.000 0.320 234 W C 2.591 179.214 176.519 0.173 0.000 1.241 234 W CA 2.492 59.951 57.345 0.190 0.000 1.264 234 W CB -0.718 28.814 29.460 0.120 0.000 1.154 234 W HN 0.338 nan 8.180 nan 0.000 0.483 235 S N 1.332 117.295 115.700 0.438 0.000 2.387 235 S HA -0.225 4.245 4.470 -0.000 0.000 0.230 235 S C 1.940 176.609 174.600 0.114 0.000 1.035 235 S CA 1.776 60.174 58.200 0.330 0.000 1.014 235 S CB -0.720 62.665 63.200 0.308 0.000 0.836 235 S HN 0.297 nan 8.310 nan 0.000 0.466 236 L N 0.828 122.065 121.223 0.023 0.000 2.141 236 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 236 L C 2.697 179.276 176.870 -0.486 0.000 1.094 236 L CA 0.920 55.677 54.840 -0.140 0.000 0.763 236 L CB -0.975 41.009 42.059 -0.124 0.000 0.908 236 L HN 0.418 nan 8.230 nan 0.000 0.437 237 G N -0.263 108.159 108.800 -0.631 0.000 2.446 237 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 237 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 237 G C 1.558 176.171 174.900 -0.477 0.000 1.168 237 G CA 1.051 45.767 45.100 -0.640 0.000 0.771 237 G HN 0.206 nan 8.290 nan 0.000 0.551 238 V N 1.002 120.697 119.914 -0.366 0.000 2.307 238 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 238 V C 2.755 178.784 176.094 -0.107 0.000 1.045 238 V CA 1.476 63.611 62.300 -0.274 0.000 1.024 238 V CB -0.458 31.268 31.823 -0.162 0.000 0.651 238 V HN 0.373 nan 8.190 nan 0.000 0.449 239 I N -0.455 120.140 120.570 0.042 0.000 2.118 239 I HA -0.310 3.859 4.170 -0.000 0.000 0.241 239 I C 2.439 178.473 176.117 -0.140 0.000 1.070 239 I CA 1.745 63.103 61.300 0.096 0.000 1.327 239 I CB -0.385 37.684 38.000 0.115 0.000 1.034 239 I HN 0.311 nan 8.210 nan 0.000 0.405 240 L N 0.175 121.146 121.223 -0.421 0.000 1.971 240 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 240 L C 2.471 179.038 176.870 -0.506 0.000 1.072 240 L CA 2.039 56.382 54.840 -0.828 0.000 0.758 240 L CB -1.110 40.233 42.059 -1.194 0.000 0.889 240 L HN 0.255 nan 8.230 nan 0.000 0.433 241 Y N 0.271 120.267 120.300 -0.506 0.000 2.181 241 Y HA -0.361 4.189 4.550 -0.000 0.000 0.284 241 Y C 2.744 178.469 175.900 -0.291 0.000 1.179 241 Y CA 2.667 60.520 58.100 -0.412 0.000 1.179 241 Y CB -0.588 37.576 38.460 -0.493 0.000 0.973 241 Y HN 0.557 nan 8.280 nan 0.000 0.519 242 T N -2.297 112.225 114.554 -0.052 0.000 2.942 242 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 242 T C 1.961 176.602 174.700 -0.099 0.000 1.062 242 T CA 1.166 63.245 62.100 -0.035 0.000 1.139 242 T CB -0.712 68.185 68.868 0.048 0.000 0.883 242 T HN 0.398 nan 8.240 nan 0.000 0.468 243 L N 1.470 122.607 121.223 -0.144 0.000 2.042 243 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 243 L C 2.941 179.713 176.870 -0.163 0.000 1.076 243 L CA 1.687 56.451 54.840 -0.127 0.000 0.749 243 L CB -0.534 41.433 42.059 -0.154 0.000 0.893 243 L HN 0.413 nan 8.230 nan 0.000 0.432 244 V N -4.453 115.301 119.914 -0.267 0.000 3.471 244 V HA 0.066 4.186 4.120 -0.000 0.000 0.258 244 V C 1.925 177.815 176.094 -0.340 0.000 1.192 244 V CA 1.061 63.188 62.300 -0.289 0.000 1.116 244 V CB 0.544 32.187 31.823 -0.300 0.000 0.792 244 V HN 0.427 nan 8.190 nan 0.000 0.459 245 S N -0.452 115.048 115.700 -0.334 0.000 2.540 245 S HA 0.377 4.847 4.470 -0.000 0.000 0.222 245 S C 1.780 176.316 174.600 -0.107 0.000 1.008 245 S CA 0.816 58.878 58.200 -0.231 0.000 0.939 245 S CB 0.303 63.221 63.200 -0.470 0.000 0.865 245 S HN 1.852 nan 8.310 nan 0.000 0.499 246 G N 1.295 110.029 108.800 -0.110 0.000 2.187 246 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 246 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 246 G C 0.180 175.065 174.900 -0.024 0.000 1.000 246 G CA 0.757 45.823 45.100 -0.058 0.000 0.718 246 G HN 1.777 nan 8.290 nan 0.000 0.519 247 S N -1.951 113.753 115.700 0.006 0.000 2.643 247 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 247 S C -0.540 174.126 174.600 0.110 0.000 1.166 247 S CA -1.139 57.091 58.200 0.049 0.000 0.815 247 S CB 1.727 64.959 63.200 0.053 0.000 1.139 247 S HN 0.709 nan 8.310 nan 0.000 0.472 248 L N 1.427 122.667 121.223 0.028 0.000 2.375 248 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 248 L C -1.574 175.097 176.870 -0.331 0.000 1.107 248 L CA -2.156 52.611 54.840 -0.121 0.000 0.806 248 L CB 0.806 42.783 42.059 -0.137 0.000 1.146 248 L HN 0.537 nan 8.230 nan 0.000 0.447 249 P HA -0.069 nan 4.420 nan 0.000 0.215 249 P C -0.481 176.174 177.300 -1.076 0.000 1.157 249 P CA 1.244 63.385 63.100 -1.597 0.000 0.859 249 P CB 0.202 30.485 31.700 -2.360 0.000 0.786 250 F N -0.633 119.173 119.950 -0.240 0.000 2.493 250 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 250 F C 0.290 176.039 175.800 -0.085 0.000 1.126 250 F CA -1.036 56.900 58.000 -0.107 0.000 0.937 250 F CB 1.198 40.173 39.000 -0.042 0.000 1.146 250 F HN -0.236 nan 8.300 nan 0.000 0.442 251 D N 0.398 120.853 120.400 0.092 0.000 2.579 251 D HA 0.789 5.429 4.640 -0.000 0.000 0.257 251 D C -0.660 175.663 176.300 0.039 0.000 1.176 251 D CA -0.366 53.661 54.000 0.045 0.000 0.914 251 D CB 2.656 43.467 40.800 0.017 0.000 1.431 251 D HN 0.814 nan 8.370 nan 0.000 0.454 252 G N -0.087 108.729 108.800 0.027 0.000 2.368 252 G HA2 0.177 4.137 3.960 -0.000 0.000 0.293 252 G HA3 0.177 4.137 3.960 -0.000 0.000 0.293 252 G C -0.476 174.433 174.900 0.016 0.000 1.467 252 G CA -0.334 44.775 45.100 0.014 0.000 0.804 252 G HN 0.360 nan 8.290 nan 0.000 0.535 253 Q N -0.661 119.145 119.800 0.009 0.000 2.432 253 Q HA 0.108 4.448 4.340 -0.000 0.000 0.205 253 Q C 0.547 176.554 176.000 0.011 0.000 0.945 253 Q CA 1.338 57.148 55.803 0.012 0.000 0.924 253 Q CB -0.075 28.668 28.738 0.008 0.000 1.016 253 Q HN 0.667 nan 8.270 nan 0.000 0.503 254 N N -3.063 115.639 118.700 0.005 0.000 3.227 254 N HA 0.069 4.809 4.740 -0.000 0.000 0.241 254 N C -0.220 175.286 175.510 -0.007 0.000 1.480 254 N CA -0.654 52.398 53.050 0.003 0.000 0.886 254 N CB -0.026 38.460 38.487 -0.001 0.000 1.406 254 N HN -0.086 nan 8.380 nan 0.000 0.514 255 L N -0.873 120.349 121.223 -0.001 0.000 2.265 255 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 255 L C 2.206 179.037 176.870 -0.065 0.000 1.117 255 L CA 1.449 56.286 54.840 -0.004 0.000 0.782 255 L CB -0.497 41.588 42.059 0.044 0.000 0.914 255 L HN 0.751 nan 8.230 nan 0.000 0.441 256 K N 0.576 120.943 120.400 -0.054 0.000 2.076 256 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 256 K C 1.764 178.304 176.600 -0.100 0.000 1.051 256 K CA 1.198 57.438 56.287 -0.079 0.000 0.949 256 K CB -0.062 32.410 32.500 -0.046 0.000 0.726 256 K HN 0.213 nan 8.250 nan 0.000 0.443 257 E N 0.313 120.472 120.200 -0.068 0.000 2.106 257 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 257 E C 1.921 178.474 176.600 -0.078 0.000 0.984 257 E CA 1.093 57.459 56.400 -0.057 0.000 0.806 257 E CB -0.146 29.538 29.700 -0.026 0.000 0.750 257 E HN 0.267 nan 8.360 nan 0.000 0.458 258 L N 1.464 122.632 121.223 -0.091 0.000 2.046 258 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 258 L C 2.378 179.083 176.870 -0.275 0.000 1.077 258 L CA 1.760 56.535 54.840 -0.108 0.000 0.747 258 L CB -0.302 41.719 42.059 -0.064 0.000 0.896 258 L HN -0.086 nan 8.230 nan 0.000 0.432 259 R N -0.523 119.708 120.500 -0.449 0.000 2.092 259 R HA -0.200 4.140 4.340 -0.000 0.000 0.231 259 R C 2.290 178.314 176.300 -0.461 0.000 1.119 259 R CA 1.581 57.195 56.100 -0.809 0.000 0.970 259 R CB -0.296 29.474 30.300 -0.882 0.000 0.864 259 R HN 0.618 nan 8.270 nan 0.000 0.440 260 E N 0.065 120.105 120.200 -0.266 0.000 2.077 260 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 260 E C 1.836 178.358 176.600 -0.129 0.000 0.989 260 E CA 0.995 57.299 56.400 -0.160 0.000 0.800 260 E CB 0.170 29.811 29.700 -0.099 0.000 0.746 260 E HN 0.250 nan 8.360 nan 0.000 0.452 261 R N 0.044 120.480 120.500 -0.107 0.000 2.093 261 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 261 R C 2.406 178.621 176.300 -0.141 0.000 1.101 261 R CA 0.666 56.758 56.100 -0.014 0.000 0.979 261 R CB -0.596 29.768 30.300 0.107 0.000 0.877 261 R HN 0.176 nan 8.270 nan 0.000 0.441 262 V N 1.684 121.392 119.914 -0.344 0.000 2.427 262 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 262 V C 2.392 178.245 176.094 -0.403 0.000 1.051 262 V CA 1.390 63.316 62.300 -0.624 0.000 1.048 262 V CB -0.350 31.186 31.823 -0.478 0.000 0.666 262 V HN 0.186 nan 8.190 nan 0.000 0.456 263 L N -0.697 120.359 121.223 -0.278 0.000 2.156 263 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 263 L C 2.650 179.464 176.870 -0.093 0.000 1.095 263 L CA 1.211 55.944 54.840 -0.179 0.000 0.770 263 L CB -0.469 41.500 42.059 -0.150 0.000 0.914 263 L HN 0.205 nan 8.230 nan 0.000 0.439 264 R N 0.292 120.753 120.500 -0.065 0.000 2.119 264 R HA -0.046 4.293 4.340 -0.000 0.000 0.222 264 R C 1.370 177.710 176.300 0.067 0.000 1.088 264 R CA 0.902 57.004 56.100 0.002 0.000 0.984 264 R CB 0.069 30.376 30.300 0.012 0.000 0.884 264 R HN 0.409 nan 8.270 nan 0.000 0.447 265 G N 1.390 110.248 108.800 0.096 0.000 2.148 265 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 265 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 265 G C -0.343 174.826 174.900 0.449 0.000 0.981 265 G CA 0.306 45.580 45.100 0.290 0.000 0.670 265 G HN 0.218 nan 8.290 nan 0.000 0.528 266 K N -0.128 120.468 120.400 0.326 0.000 2.118 266 K HA 0.660 4.980 4.320 -0.000 0.000 0.267 266 K C -0.221 176.548 176.600 0.282 0.000 0.991 266 K CA -0.480 55.899 56.287 0.153 0.000 0.916 266 K CB 1.455 33.978 32.500 0.038 0.000 1.041 266 K HN 0.637 nan 8.250 nan 0.000 0.455 267 Y N -2.065 118.252 120.300 0.028 0.000 2.519 267 Y HA 0.395 4.944 4.550 -0.000 0.000 0.336 267 Y C -0.323 175.545 175.900 -0.053 0.000 1.089 267 Y CA -1.593 56.419 58.100 -0.146 0.000 1.025 267 Y CB 0.887 39.026 38.460 -0.534 0.000 1.318 267 Y HN 0.569 nan 8.280 nan 0.000 0.452 268 R N 4.415 124.969 120.500 0.090 0.000 2.491 268 R HA 0.450 4.789 4.340 -0.000 0.000 0.283 268 R C -0.436 175.973 176.300 0.182 0.000 1.072 268 R CA -0.475 55.672 56.100 0.080 0.000 1.048 268 R CB 0.733 31.072 30.300 0.065 0.000 0.983 268 R HN 0.852 nan 8.270 nan 0.000 0.450 269 I N 1.569 122.185 120.570 0.075 0.000 2.321 269 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 269 I C -2.608 173.486 176.117 -0.039 0.000 0.998 269 I CA -3.270 58.068 61.300 0.064 0.000 1.227 269 I CB 0.577 38.600 38.000 0.038 0.000 1.368 269 I HN 0.574 nan 8.210 nan 0.000 0.466 270 P HA 0.261 nan 4.420 nan 0.000 0.272 270 P C 0.633 177.698 177.300 -0.393 0.000 1.230 270 P CA -0.259 62.579 63.100 -0.438 0.000 0.788 270 P CB 0.346 31.475 31.700 -0.951 0.000 0.949 271 F N 0.068 119.818 119.950 -0.333 0.000 2.186 271 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 271 F C 1.933 177.699 175.800 -0.057 0.000 1.090 271 F CA 0.780 58.683 58.000 -0.162 0.000 1.307 271 F CB -1.923 36.994 39.000 -0.140 0.000 1.019 271 F HN 0.276 nan 8.300 nan 0.000 0.489 272 Y N 0.655 120.517 120.300 -0.730 0.000 2.439 272 Y HA 0.147 4.696 4.550 -0.000 0.000 0.292 272 Y C 1.268 177.041 175.900 -0.212 0.000 1.130 272 Y CA -1.266 56.605 58.100 -0.381 0.000 1.254 272 Y CB -1.740 36.411 38.460 -0.515 0.000 1.000 272 Y HN 0.245 nan 8.280 nan 0.000 0.554 273 M N 2.693 122.431 119.600 0.230 0.000 2.246 273 M HA 0.137 4.617 4.480 -0.000 0.000 0.350 273 M C 0.596 176.937 176.300 0.068 0.000 1.406 273 M CA 0.117 55.492 55.300 0.124 0.000 1.089 273 M CB 0.436 33.048 32.600 0.020 0.000 1.782 273 M HN 0.458 nan 8.290 nan 0.000 0.457 274 S N 3.458 119.203 115.700 0.075 0.000 2.576 274 S HA 0.050 4.520 4.470 -0.000 0.000 0.272 274 S C 0.844 175.492 174.600 0.079 0.000 1.352 274 S CA 0.017 58.275 58.200 0.098 0.000 1.021 274 S CB 0.966 64.264 63.200 0.162 0.000 0.887 274 S HN 0.823 nan 8.310 nan 0.000 0.542 275 T N 1.612 116.217 114.554 0.085 0.000 2.867 275 T HA -0.072 4.277 4.350 -0.000 0.000 0.268 275 T C 1.176 175.930 174.700 0.090 0.000 1.057 275 T CA 1.455 63.598 62.100 0.073 0.000 1.136 275 T CB -0.522 68.386 68.868 0.066 0.000 0.874 275 T HN 0.650 nan 8.240 nan 0.000 0.466 276 D N 0.592 121.076 120.400 0.140 0.000 2.078 276 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 276 D C 2.381 178.769 176.300 0.147 0.000 0.990 276 D CA 0.916 55.039 54.000 0.205 0.000 0.827 276 D CB -0.809 40.198 40.800 0.345 0.000 0.975 276 D HN 0.320 nan 8.370 nan 0.000 0.451 277 C N 1.455 120.785 119.300 0.050 0.000 2.376 277 C HA -0.185 4.275 4.460 -0.000 0.000 0.275 277 C C 2.562 177.455 174.990 -0.163 0.000 1.200 277 C CA 1.530 60.339 59.018 -0.347 0.000 1.756 277 C CB -1.065 26.440 27.740 -0.392 0.000 2.050 277 C HN 0.383 nan 8.230 nan 0.000 0.460 278 E N -0.125 120.051 120.200 -0.040 0.000 2.219 278 E HA -0.227 4.122 4.350 -0.000 0.000 0.198 278 E C 1.669 178.301 176.600 0.053 0.000 0.998 278 E CA 1.399 57.817 56.400 0.029 0.000 0.818 278 E CB -0.172 29.552 29.700 0.039 0.000 0.741 278 E HN 0.674 nan 8.360 nan 0.000 0.477 279 N N 0.558 119.286 118.700 0.047 0.000 2.207 279 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 279 N C 1.936 177.485 175.510 0.065 0.000 1.020 279 N CA 0.443 53.531 53.050 0.063 0.000 0.858 279 N CB -0.352 38.180 38.487 0.075 0.000 0.991 279 N HN 0.218 nan 8.380 nan 0.000 0.427 280 L N 1.120 122.377 121.223 0.057 0.000 1.989 280 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 280 L C 2.039 178.999 176.870 0.150 0.000 1.071 280 L CA 1.161 56.053 54.840 0.086 0.000 0.749 280 L CB -0.399 41.695 42.059 0.059 0.000 0.890 280 L HN 0.156 nan 8.230 nan 0.000 0.431 281 L N -0.347 120.948 121.223 0.120 0.000 2.129 281 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 281 L C 2.467 179.453 176.870 0.194 0.000 1.087 281 L CA 1.397 56.337 54.840 0.166 0.000 0.757 281 L CB -0.527 41.586 42.059 0.089 0.000 0.896 281 L HN 0.285 nan 8.230 nan 0.000 0.434 282 K N -0.018 120.477 120.400 0.159 0.000 2.442 282 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 282 K C 1.889 178.540 176.600 0.084 0.000 1.042 282 K CA 0.848 57.219 56.287 0.140 0.000 0.958 282 K CB 0.106 32.667 32.500 0.101 0.000 0.766 282 K HN 0.237 nan 8.250 nan 0.000 0.474 283 K N -0.783 119.630 120.400 0.022 0.000 2.262 283 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 283 K C 1.331 177.836 176.600 -0.159 0.000 1.049 283 K CA 0.717 56.943 56.287 -0.102 0.000 0.979 283 K CB 0.180 32.543 32.500 -0.228 0.000 0.773 283 K HN -0.023 nan 8.250 nan 0.000 0.474 284 F N 0.390 120.356 119.950 0.027 0.000 2.274 284 F HA 0.146 4.673 4.527 -0.000 0.000 0.288 284 F C 0.860 176.629 175.800 -0.052 0.000 1.069 284 F CA 0.412 58.410 58.000 -0.004 0.000 1.343 284 F CB 0.081 39.041 39.000 -0.066 0.000 1.089 284 F HN -0.211 nan 8.300 nan 0.000 0.517 285 L N 1.852 123.108 121.223 0.055 0.000 2.796 285 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 285 L C -0.953 176.063 176.870 0.242 0.000 1.344 285 L CA -0.210 54.506 54.840 -0.206 0.000 1.245 285 L CB -0.952 40.879 42.059 -0.380 0.000 1.556 285 L HN -0.012 nan 8.230 nan 0.000 0.423 286 I N 0.066 120.857 120.570 0.369 0.000 2.353 286 I HA 0.098 4.268 4.170 -0.000 0.000 0.293 286 I C 1.240 177.628 176.117 0.452 0.000 0.992 286 I CA -0.178 61.335 61.300 0.354 0.000 1.268 286 I CB 1.660 39.785 38.000 0.209 0.000 1.387 286 I HN 0.275 nan 8.210 nan 0.000 0.478 287 L N 3.766 125.187 121.223 0.329 0.000 2.012 287 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 287 L C 1.170 178.069 176.870 0.048 0.000 1.073 287 L CA 1.273 56.200 54.840 0.144 0.000 0.748 287 L CB -0.425 41.683 42.059 0.082 0.000 0.891 287 L HN 0.663 nan 8.230 nan 0.000 0.431 288 N N 0.391 119.132 118.700 0.069 0.000 2.438 288 N HA -0.005 4.734 4.740 -0.000 0.000 0.267 288 N C -1.802 173.735 175.510 0.044 0.000 1.222 288 N CA -1.097 51.974 53.050 0.036 0.000 0.930 288 N CB 1.208 39.718 38.487 0.038 0.000 1.083 288 N HN -0.104 nan 8.380 nan 0.000 0.476 289 P HA -0.124 nan 4.420 nan 0.000 0.217 289 P C 0.932 178.242 177.300 0.017 0.000 1.151 289 P CA 0.954 64.056 63.100 0.004 0.000 0.828 289 P CB 0.146 31.816 31.700 -0.051 0.000 0.788 290 S N -0.580 115.126 115.700 0.010 0.000 2.481 290 S HA -0.007 4.462 4.470 -0.000 0.000 0.231 290 S C 1.427 176.041 174.600 0.023 0.000 0.996 290 S CA 0.652 58.859 58.200 0.012 0.000 0.942 290 S CB -0.788 62.416 63.200 0.007 0.000 0.768 290 S HN 0.181 nan 8.310 nan 0.000 0.520 291 K N 1.016 121.437 120.400 0.035 0.000 2.469 291 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 291 K C -0.049 176.581 176.600 0.050 0.000 1.028 291 K CA -0.093 56.218 56.287 0.039 0.000 1.170 291 K CB 0.264 32.790 32.500 0.043 0.000 0.874 291 K HN 0.299 nan 8.250 nan 0.000 0.507 292 R N 0.952 121.487 120.500 0.057 0.000 2.265 292 R HA 0.198 4.538 4.340 -0.000 0.000 0.319 292 R C 0.515 176.835 176.300 0.033 0.000 1.006 292 R CA -0.427 55.714 56.100 0.067 0.000 0.880 292 R CB 1.410 31.783 30.300 0.121 0.000 1.077 292 R HN 0.105 nan 8.270 nan 0.000 0.454 293 G N 1.291 110.091 108.800 0.000 0.000 2.699 293 G HA2 0.012 3.972 3.960 -0.000 0.000 0.246 293 G HA3 0.012 3.972 3.960 -0.000 0.000 0.246 293 G C 0.370 175.268 174.900 -0.002 0.000 1.219 293 G CA -0.354 44.734 45.100 -0.019 0.000 0.866 293 G HN 0.611 nan 8.290 nan 0.000 0.572 294 T N -1.199 113.356 114.554 0.002 0.000 2.788 294 T HA 0.217 4.566 4.350 -0.000 0.000 0.287 294 T C 1.699 176.413 174.700 0.024 0.000 1.007 294 T CA -0.675 61.441 62.100 0.026 0.000 1.005 294 T CB 0.820 69.700 68.868 0.020 0.000 1.012 294 T HN 0.245 nan 8.240 nan 0.000 0.530 295 L N -0.041 121.227 121.223 0.074 0.000 2.201 295 L HA -0.002 4.337 4.340 -0.000 0.000 0.212 295 L C 2.994 179.878 176.870 0.025 0.000 1.105 295 L CA 1.352 56.227 54.840 0.059 0.000 0.775 295 L CB -0.539 41.571 42.059 0.085 0.000 0.913 295 L HN 0.873 nan 8.230 nan 0.000 0.440 296 E N 0.120 120.336 120.200 0.026 0.000 2.072 296 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 296 E C 2.155 178.761 176.600 0.009 0.000 0.985 296 E CA 1.098 57.510 56.400 0.020 0.000 0.801 296 E CB 0.134 29.847 29.700 0.021 0.000 0.750 296 E HN 0.514 nan 8.360 nan 0.000 0.452 297 Q N -0.093 119.706 119.800 -0.001 0.000 2.167 297 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 297 Q C 2.078 178.064 176.000 -0.024 0.000 0.970 297 Q CA 1.021 56.818 55.803 -0.010 0.000 0.855 297 Q CB 0.093 28.822 28.738 -0.015 0.000 0.911 297 Q HN 0.386 nan 8.270 nan 0.000 0.438 298 I N -0.168 120.372 120.570 -0.050 0.000 2.617 298 I HA -0.167 4.003 4.170 -0.000 0.000 0.256 298 I C 1.962 178.083 176.117 0.008 0.000 1.167 298 I CA 0.668 61.918 61.300 -0.083 0.000 1.469 298 I CB -0.045 37.810 38.000 -0.241 0.000 1.098 298 I HN 0.276 nan 8.210 nan 0.000 0.436 299 M N 0.318 119.930 119.600 0.020 0.000 2.358 299 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 299 M C 1.741 178.068 176.300 0.045 0.000 1.064 299 M CA 1.639 56.962 55.300 0.037 0.000 1.093 299 M CB -0.194 32.421 32.600 0.025 0.000 1.401 299 M HN 0.076 nan 8.290 nan 0.000 0.440 300 K N -0.157 120.265 120.400 0.037 0.000 2.426 300 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 300 K C 0.165 176.801 176.600 0.059 0.000 1.028 300 K CA 0.039 56.350 56.287 0.040 0.000 1.047 300 K CB -0.196 32.321 32.500 0.028 0.000 0.821 300 K HN 0.291 nan 8.250 nan 0.000 0.513 301 D N 0.933 121.381 120.400 0.080 0.000 2.423 301 D HA -0.056 4.584 4.640 -0.000 0.000 0.238 301 D C 1.237 177.624 176.300 0.145 0.000 1.142 301 D CA -0.013 54.054 54.000 0.112 0.000 0.884 301 D CB 0.906 41.790 40.800 0.140 0.000 1.199 301 D HN -0.035 nan 8.370 nan 0.000 0.438 302 R N 2.796 123.381 120.500 0.141 0.000 2.171 302 R HA -0.261 4.079 4.340 -0.000 0.000 0.232 302 R C 1.857 178.268 176.300 0.184 0.000 1.116 302 R CA 2.292 58.476 56.100 0.140 0.000 0.901 302 R CB -0.740 29.640 30.300 0.134 0.000 0.850 302 R HN 0.831 nan 8.270 nan 0.000 0.431 303 W N 0.772 122.118 121.300 0.077 0.000 2.292 303 W HA -0.272 4.388 4.660 -0.000 0.000 0.304 303 W C 1.912 178.497 176.519 0.110 0.000 1.228 303 W CA 1.750 59.147 57.345 0.088 0.000 1.241 303 W CB -0.092 29.424 29.460 0.093 0.000 1.142 303 W HN 0.238 nan 8.180 nan 0.000 0.520 304 M N 0.155 119.990 119.600 0.392 0.000 2.446 304 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 304 M C 0.760 177.056 176.300 -0.007 0.000 1.066 304 M CA 1.445 56.894 55.300 0.248 0.000 1.087 304 M CB -1.104 31.655 32.600 0.265 0.000 1.406 304 M HN 0.151 nan 8.290 nan 0.000 0.459 305 N N -0.753 117.947 118.700 -0.001 0.000 2.145 305 N HA 0.081 4.820 4.740 -0.000 0.000 0.219 305 N C -0.252 175.285 175.510 0.045 0.000 1.266 305 N CA 0.037 53.109 53.050 0.036 0.000 0.902 305 N CB 1.409 39.929 38.487 0.054 0.000 1.078 305 N HN 0.046 nan 8.380 nan 0.000 0.513 306 V N 1.581 121.462 119.914 -0.054 0.000 2.539 306 V HA 0.068 4.188 4.120 -0.000 0.000 0.294 306 V C 1.488 177.540 176.094 -0.070 0.000 0.994 306 V CA 1.586 63.833 62.300 -0.089 0.000 1.169 306 V CB -0.286 31.420 31.823 -0.194 0.000 0.898 306 V HN 0.668 nan 8.190 nan 0.000 0.471 307 G N 4.231 112.977 108.800 -0.091 0.000 2.176 307 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 307 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 307 G C 0.263 174.916 174.900 -0.411 0.000 0.986 307 G CA 0.135 45.103 45.100 -0.219 0.000 0.643 307 G HN 0.816 nan 8.290 nan 0.000 0.522 308 H N -0.008 119.024 119.070 -0.064 0.000 2.676 308 H HA 0.293 4.849 4.556 -0.000 0.000 0.238 308 H C 1.393 176.703 175.328 -0.030 0.000 1.276 308 H CA 0.158 56.179 56.048 -0.045 0.000 0.983 308 H CB 0.723 30.458 29.762 -0.045 0.000 2.000 308 H HN 0.358 nan 8.280 nan 0.000 0.584 309 E N 1.100 121.316 120.200 0.028 0.000 2.070 309 E HA -0.170 4.179 4.350 -0.000 0.000 0.197 309 E C 1.169 177.784 176.600 0.026 0.000 1.004 309 E CA 1.782 58.195 56.400 0.021 0.000 0.805 309 E CB 0.032 29.730 29.700 -0.004 0.000 0.744 309 E HN 0.565 nan 8.360 nan 0.000 0.451 310 D N -0.972 119.438 120.400 0.016 0.000 2.370 310 D HA 0.024 4.663 4.640 -0.000 0.000 0.230 310 D C 0.031 176.348 176.300 0.029 0.000 1.143 310 D CA 0.155 54.164 54.000 0.015 0.000 0.834 310 D CB 0.240 41.040 40.800 0.000 0.000 0.944 310 D HN 0.023 nan 8.370 nan 0.000 0.504 311 D N 0.055 120.490 120.400 0.058 0.000 2.567 311 D HA -0.011 4.629 4.640 -0.000 0.000 0.268 311 D C -0.252 176.089 176.300 0.068 0.000 1.448 311 D CA -0.388 53.660 54.000 0.079 0.000 0.811 311 D CB 0.039 40.932 40.800 0.156 0.000 1.192 311 D HN 0.195 nan 8.370 nan 0.000 0.488 312 E N 0.932 121.164 120.200 0.054 0.000 2.975 312 E HA -0.151 4.199 4.350 -0.000 0.000 0.269 312 E C -0.158 176.447 176.600 0.009 0.000 0.905 312 E CA -0.019 56.402 56.400 0.034 0.000 0.967 312 E CB 0.395 30.113 29.700 0.030 0.000 0.925 312 E HN 0.215 nan 8.360 nan 0.000 0.507 313 L N 5.158 126.373 121.223 -0.015 0.000 2.462 313 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 313 L C -0.722 176.151 176.870 0.006 0.000 1.166 313 L CA 0.848 55.673 54.840 -0.024 0.000 0.880 313 L CB 0.231 42.264 42.059 -0.044 0.000 1.142 313 L HN 0.441 nan 8.230 nan 0.000 0.473 314 K N 4.260 124.669 120.400 0.015 0.000 2.480 314 K HA 0.610 4.930 4.320 -0.000 0.000 0.258 314 K C -2.618 174.012 176.600 0.050 0.000 0.990 314 K CA -2.000 54.302 56.287 0.026 0.000 0.857 314 K CB 0.686 33.196 32.500 0.017 0.000 1.384 314 K HN 0.290 nan 8.250 nan 0.000 0.446 315 P HA -0.114 nan 4.420 nan 0.000 0.265 315 P C -1.104 176.272 177.300 0.127 0.000 1.187 315 P CA 0.153 63.314 63.100 0.103 0.000 0.766 315 P CB 0.131 31.880 31.700 0.082 0.000 0.820 316 Y N 3.783 124.112 120.300 0.049 0.000 2.411 316 Y HA 0.293 4.842 4.550 -0.000 0.000 0.333 316 Y C 0.187 176.097 175.900 0.016 0.000 1.186 316 Y CA -0.012 58.084 58.100 -0.007 0.000 1.381 316 Y CB 0.497 38.933 38.460 -0.039 0.000 1.273 316 Y HN 0.196 nan 8.280 nan 0.000 0.546 317 V N 3.409 123.001 119.914 -0.537 0.000 2.604 317 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 317 V C -0.592 175.025 176.094 -0.796 0.000 1.043 317 V CA -1.125 60.929 62.300 -0.410 0.000 0.888 317 V CB 1.625 33.310 31.823 -0.230 0.000 0.995 317 V HN 0.828 nan 8.190 nan 0.000 0.429 318 E N 4.681 124.661 120.200 -0.366 0.000 2.384 318 E HA 0.294 4.644 4.350 -0.000 0.000 0.266 318 E C -2.240 174.230 176.600 -0.217 0.000 1.012 318 E CA -1.213 55.046 56.400 -0.236 0.000 0.901 318 E CB 0.504 30.235 29.700 0.052 0.000 0.967 318 E HN 0.669 nan 8.360 nan 0.000 0.435 319 P HA -0.035 nan 4.420 nan 0.000 0.268 319 P C -0.279 176.968 177.300 -0.088 0.000 1.208 319 P CA -0.097 62.927 63.100 -0.127 0.000 0.777 319 P CB 0.488 32.135 31.700 -0.089 0.000 0.875 320 L N 3.177 124.343 121.223 -0.095 0.000 2.483 320 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 320 L C -1.674 175.104 176.870 -0.153 0.000 1.213 320 L CA -1.213 53.560 54.840 -0.112 0.000 0.843 320 L CB -0.501 41.493 42.059 -0.109 0.000 1.107 320 L HN 0.312 nan 8.230 nan 0.000 0.487 321 P HA 0.015 nan 4.420 nan 0.000 0.265 321 P C -0.840 176.194 177.300 -0.443 0.000 1.193 321 P CA 0.042 62.817 63.100 -0.542 0.000 0.765 321 P CB 0.371 31.360 31.700 -1.185 0.000 0.823 322 D N 2.009 122.285 120.400 -0.208 0.000 2.460 322 D HA 0.153 4.793 4.640 -0.000 0.000 0.268 322 D C -0.554 175.899 176.300 0.256 0.000 1.153 322 D CA -0.386 53.606 54.000 -0.014 0.000 0.929 322 D CB -0.108 40.724 40.800 0.053 0.000 1.015 322 D HN 0.178 nan 8.370 nan 0.000 0.502 323 Y N 1.297 121.604 120.300 0.012 0.000 2.485 323 Y HA 0.311 4.861 4.550 -0.000 0.000 0.260 323 Y C 1.232 177.073 175.900 -0.098 0.000 1.173 323 Y CA -0.161 57.858 58.100 -0.134 0.000 1.252 323 Y CB 0.343 38.684 38.460 -0.200 0.000 1.123 323 Y HN 0.259 nan 8.280 nan 0.000 0.524 324 K N -0.101 120.406 120.400 0.177 0.000 2.469 324 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 324 K C -0.319 176.375 176.600 0.157 0.000 1.047 324 K CA -0.173 56.191 56.287 0.128 0.000 1.072 324 K CB 0.562 33.101 32.500 0.065 0.000 0.863 324 K HN -0.029 nan 8.250 nan 0.000 0.530 325 D N 2.736 123.276 120.400 0.232 0.000 2.661 325 D HA -0.060 4.580 4.640 -0.000 0.000 0.244 325 D C -1.722 174.641 176.300 0.105 0.000 1.196 325 D CA -1.042 53.040 54.000 0.138 0.000 0.881 325 D CB 1.061 41.912 40.800 0.085 0.000 1.141 325 D HN -0.014 nan 8.370 nan 0.000 0.530 326 P HA -0.129 nan 4.420 nan 0.000 0.218 326 P C 1.360 178.680 177.300 0.032 0.000 1.149 326 P CA 0.792 63.920 63.100 0.047 0.000 0.817 326 P CB 0.145 31.863 31.700 0.030 0.000 0.785 327 R N 0.386 120.893 120.500 0.011 0.000 2.088 327 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 327 R C 2.294 178.585 176.300 -0.014 0.000 1.136 327 R CA 1.718 57.813 56.100 -0.008 0.000 0.926 327 R CB -0.333 29.950 30.300 -0.029 0.000 0.837 327 R HN 0.036 nan 8.270 nan 0.000 0.429 328 R N -0.705 119.766 120.500 -0.048 0.000 2.092 328 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 328 R C 2.253 178.569 176.300 0.027 0.000 1.119 328 R CA 1.838 57.883 56.100 -0.092 0.000 0.970 328 R CB -0.282 29.801 30.300 -0.361 0.000 0.864 328 R HN 0.328 nan 8.270 nan 0.000 0.440 329 T N 0.975 115.591 114.554 0.103 0.000 2.833 329 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 329 T C 1.474 176.228 174.700 0.089 0.000 1.054 329 T CA 1.023 63.201 62.100 0.131 0.000 1.135 329 T CB -0.023 68.921 68.868 0.127 0.000 0.869 329 T HN 0.188 nan 8.240 nan 0.000 0.466 330 E N 1.288 121.525 120.200 0.061 0.000 2.028 330 E HA 0.030 4.379 4.350 -0.000 0.000 0.191 330 E C 2.389 179.021 176.600 0.055 0.000 0.988 330 E CA 0.672 57.102 56.400 0.050 0.000 0.799 330 E CB -0.664 29.055 29.700 0.032 0.000 0.755 330 E HN 0.436 nan 8.360 nan 0.000 0.447 331 L N 0.221 121.470 121.223 0.043 0.000 2.051 331 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 331 L C 2.665 179.589 176.870 0.090 0.000 1.076 331 L CA 1.395 56.262 54.840 0.046 0.000 0.758 331 L CB -0.480 41.592 42.059 0.022 0.000 0.890 331 L HN 0.170 nan 8.230 nan 0.000 0.433 332 M N -1.550 118.125 119.600 0.125 0.000 2.236 332 M HA -0.130 4.350 4.480 -0.000 0.000 0.266 332 M C 2.334 178.790 176.300 0.261 0.000 1.070 332 M CA 0.968 56.419 55.300 0.252 0.000 1.137 332 M CB -0.254 32.459 32.600 0.188 0.000 1.378 332 M HN 0.035 nan 8.290 nan 0.000 0.426 333 V N 0.727 120.736 119.914 0.158 0.000 2.392 333 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 333 V C 2.401 178.535 176.094 0.067 0.000 1.059 333 V CA 2.342 64.709 62.300 0.112 0.000 1.051 333 V CB -0.739 31.130 31.823 0.076 0.000 0.658 333 V HN 0.612 nan 8.190 nan 0.000 0.455 334 S N -1.684 114.050 115.700 0.057 0.000 2.562 334 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 334 S C 1.659 176.263 174.600 0.006 0.000 0.975 334 S CA 0.592 58.806 58.200 0.024 0.000 0.918 334 S CB -0.218 62.995 63.200 0.022 0.000 0.772 334 S HN 0.540 nan 8.310 nan 0.000 0.531 335 M N 0.709 120.322 119.600 0.021 0.000 2.388 335 M HA 0.266 4.746 4.480 -0.000 0.000 0.265 335 M C 1.813 178.010 176.300 -0.170 0.000 1.088 335 M CA 1.134 56.407 55.300 -0.046 0.000 1.134 335 M CB 0.170 32.783 32.600 0.023 0.000 1.384 335 M HN 0.627 nan 8.290 nan 0.000 0.447 336 G N -1.308 107.400 108.800 -0.154 0.000 2.425 336 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.177 336 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.177 336 G C -0.418 174.370 174.900 -0.187 0.000 0.999 336 G CA -0.796 44.188 45.100 -0.193 0.000 0.723 336 G HN 0.265 nan 8.290 nan 0.000 0.491 337 Y N 2.585 122.889 120.300 0.007 0.000 2.511 337 Y HA 0.447 4.997 4.550 -0.000 0.000 0.332 337 Y C 1.467 177.373 175.900 0.010 0.000 1.177 337 Y CA 0.604 58.710 58.100 0.010 0.000 1.422 337 Y CB 0.773 39.246 38.460 0.022 0.000 1.271 337 Y HN 0.184 nan 8.280 nan 0.000 0.550 338 T N 0.887 115.536 114.554 0.159 0.000 2.889 338 T HA 0.274 4.624 4.350 -0.000 0.000 0.291 338 T C 0.978 175.729 174.700 0.085 0.000 0.995 338 T CA -0.990 61.165 62.100 0.090 0.000 1.092 338 T CB 0.927 69.829 68.868 0.057 0.000 0.954 338 T HN 0.774 nan 8.240 nan 0.000 0.506 339 R N 1.871 122.407 120.500 0.060 0.000 2.193 339 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 339 R C 2.068 178.383 176.300 0.024 0.000 1.110 339 R CA 1.346 57.473 56.100 0.045 0.000 0.988 339 R CB -0.398 29.925 30.300 0.039 0.000 0.871 339 R HN 0.896 nan 8.270 nan 0.000 0.458 340 E N 2.894 123.108 120.200 0.024 0.000 2.086 340 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 340 E C 1.678 178.278 176.600 0.000 0.000 0.975 340 E CA 1.310 57.717 56.400 0.011 0.000 0.813 340 E CB -0.055 29.653 29.700 0.014 0.000 0.768 340 E HN 0.683 nan 8.360 nan 0.000 0.457 341 E N 1.388 121.598 120.200 0.016 0.000 2.152 341 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 341 E C 2.430 179.004 176.600 -0.044 0.000 0.983 341 E CA 0.937 57.342 56.400 0.008 0.000 0.818 341 E CB -0.558 29.173 29.700 0.053 0.000 0.758 341 E HN 0.333 nan 8.360 nan 0.000 0.467 342 I N 1.004 121.539 120.570 -0.059 0.000 2.208 342 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 342 I C 2.848 178.830 176.117 -0.225 0.000 1.097 342 I CA 1.647 62.850 61.300 -0.162 0.000 1.363 342 I CB -0.439 37.489 38.000 -0.121 0.000 1.051 342 I HN 0.201 nan 8.210 nan 0.000 0.413 343 Q N 1.003 120.721 119.800 -0.136 0.000 1.990 343 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 343 Q C 1.914 177.849 176.000 -0.108 0.000 0.980 343 Q CA 1.825 57.561 55.803 -0.112 0.000 0.832 343 Q CB 0.098 28.812 28.738 -0.039 0.000 0.897 343 Q HN 0.394 nan 8.270 nan 0.000 0.427 344 D N -0.348 120.010 120.400 -0.070 0.000 2.133 344 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 344 D C 2.014 178.261 176.300 -0.088 0.000 1.001 344 D CA 1.598 55.566 54.000 -0.053 0.000 0.844 344 D CB -0.303 40.480 40.800 -0.028 0.000 0.944 344 D HN 0.153 nan 8.370 nan 0.000 0.447 345 S N 0.250 115.876 115.700 -0.123 0.000 2.368 345 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 345 S C 2.238 176.687 174.600 -0.252 0.000 1.029 345 S CA 0.442 58.552 58.200 -0.150 0.000 0.988 345 S CB -0.183 62.927 63.200 -0.149 0.000 0.838 345 S HN 0.228 nan 8.310 nan 0.000 0.462 346 L N 1.017 122.012 121.223 -0.381 0.000 2.056 346 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 346 L C 2.303 178.842 176.870 -0.553 0.000 1.078 346 L CA 0.903 55.342 54.840 -0.669 0.000 0.749 346 L CB -0.561 40.887 42.059 -1.018 0.000 0.901 346 L HN 0.211 nan 8.230 nan 0.000 0.433 347 V N -0.189 119.591 119.914 -0.223 0.000 2.379 347 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 347 V C 2.481 178.573 176.094 -0.003 0.000 1.044 347 V CA 1.787 64.098 62.300 0.018 0.000 1.036 347 V CB -1.177 30.693 31.823 0.077 0.000 0.664 347 V HN 0.556 nan 8.190 nan 0.000 0.453 348 G N -1.053 107.721 108.800 -0.043 0.000 2.625 348 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 348 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 348 G C 0.731 175.623 174.900 -0.012 0.000 1.132 348 G CA 0.173 45.265 45.100 -0.014 0.000 0.782 348 G HN 0.498 nan 8.290 nan 0.000 0.538 349 Q N -1.066 118.682 119.800 -0.087 0.000 2.435 349 Q HA -0.217 4.123 4.340 -0.000 0.000 0.312 349 Q C 1.534 177.524 176.000 -0.017 0.000 1.333 349 Q CA 0.811 56.545 55.803 -0.116 0.000 0.883 349 Q CB -0.992 27.770 28.738 0.039 0.000 1.170 349 Q HN 0.494 nan 8.270 nan 0.000 0.443 350 R N -0.411 120.052 120.500 -0.062 0.000 2.152 350 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 350 R C 0.219 176.603 176.300 0.140 0.000 1.117 350 R CA 1.279 57.399 56.100 0.033 0.000 0.981 350 R CB -0.214 30.081 30.300 -0.009 0.000 0.870 350 R HN 0.488 nan 8.270 nan 0.000 0.451 351 Y N 0.127 120.430 120.300 0.005 0.000 3.491 351 Y HA -0.360 4.190 4.550 -0.000 0.000 0.215 351 Y C -0.042 175.889 175.900 0.052 0.000 1.219 351 Y CA 0.643 58.764 58.100 0.034 0.000 1.485 351 Y CB -2.200 36.279 38.460 0.031 0.000 1.450 351 Y HN 0.377 nan 8.280 nan 0.000 0.603 352 N N -0.004 118.769 118.700 0.123 0.000 2.643 352 N HA 0.231 4.971 4.740 -0.000 0.000 0.305 352 N C 1.193 176.772 175.510 0.114 0.000 1.283 352 N CA -0.086 53.034 53.050 0.117 0.000 0.946 352 N CB 0.109 38.644 38.487 0.080 0.000 1.149 352 N HN 0.395 nan 8.380 nan 0.000 0.600 353 E N -0.711 119.565 120.200 0.127 0.000 2.153 353 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 353 E C 1.239 177.889 176.600 0.084 0.000 0.988 353 E CA 1.142 57.635 56.400 0.154 0.000 0.811 353 E CB -0.365 29.437 29.700 0.171 0.000 0.746 353 E HN 0.272 nan 8.360 nan 0.000 0.466 354 V N 1.496 121.415 119.914 0.008 0.000 2.307 354 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 354 V C 2.581 178.541 176.094 -0.223 0.000 1.045 354 V CA 2.104 64.260 62.300 -0.240 0.000 1.024 354 V CB -0.541 31.176 31.823 -0.177 0.000 0.651 354 V HN 0.359 nan 8.190 nan 0.000 0.449 355 M N 0.152 119.668 119.600 -0.140 0.000 2.267 355 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 355 M C 1.915 178.185 176.300 -0.051 0.000 1.063 355 M CA 2.049 57.257 55.300 -0.154 0.000 1.090 355 M CB -0.187 32.277 32.600 -0.226 0.000 1.392 355 M HN 0.354 nan 8.290 nan 0.000 0.422 356 A N -0.962 121.853 122.820 -0.009 0.000 1.935 356 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 356 A C 1.998 179.469 177.584 -0.189 0.000 1.178 356 A CA 1.591 53.634 52.037 0.010 0.000 0.640 356 A CB -0.919 18.168 19.000 0.144 0.000 0.825 356 A HN 0.492 nan 8.150 nan 0.000 0.447 357 T N -1.324 113.122 114.554 -0.179 0.000 2.720 357 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 357 T C 1.762 176.367 174.700 -0.158 0.000 1.037 357 T CA 1.856 63.830 62.100 -0.210 0.000 1.144 357 T CB -0.418 68.378 68.868 -0.121 0.000 0.864 357 T HN 0.572 nan 8.240 nan 0.000 0.444 358 Y N 1.393 121.553 120.300 -0.234 0.000 2.200 358 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 358 Y C 2.029 177.867 175.900 -0.103 0.000 1.137 358 Y CA 1.130 59.130 58.100 -0.168 0.000 1.163 358 Y CB -0.298 38.050 38.460 -0.187 0.000 0.988 358 Y HN 0.116 nan 8.280 nan 0.000 0.518 359 L N -0.511 120.764 121.223 0.087 0.000 2.056 359 L HA -0.233 4.106 4.340 -0.000 0.000 0.207 359 L C 2.324 179.209 176.870 0.025 0.000 1.078 359 L CA 1.131 56.044 54.840 0.121 0.000 0.749 359 L CB -0.658 41.588 42.059 0.312 0.000 0.901 359 L HN 0.290 nan 8.230 nan 0.000 0.433 360 L N -0.392 120.689 121.223 -0.237 0.000 2.201 360 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 360 L C 2.345 179.175 176.870 -0.066 0.000 1.105 360 L CA 0.872 55.522 54.840 -0.315 0.000 0.775 360 L CB -0.273 41.437 42.059 -0.581 0.000 0.913 360 L HN 0.294 nan 8.230 nan 0.000 0.440 361 L N -0.645 120.499 121.223 -0.131 0.000 2.465 361 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 361 L C 2.183 178.979 176.870 -0.124 0.000 1.145 361 L CA 0.585 55.351 54.840 -0.124 0.000 0.834 361 L CB -0.600 41.345 42.059 -0.190 0.000 0.944 361 L HN 0.244 nan 8.230 nan 0.000 0.451 362 G N -1.445 107.269 108.800 -0.143 0.000 3.124 362 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.212 362 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.212 362 G C -0.062 174.625 174.900 -0.355 0.000 1.181 362 G CA 0.021 44.971 45.100 -0.249 0.000 0.803 362 G HN 0.162 nan 8.290 nan 0.000 0.529 363 Y N 0.000 120.260 120.300 -0.066 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 363 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758