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_A 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 0.000 175.314 175.328 -0.024 0.000 0.993 49 H CA 0.000 56.050 56.048 0.004 0.000 1.023 49 H CB 0.000 29.766 29.762 0.007 0.000 1.292 50 I N 1.468 122.140 120.570 0.171 0.000 2.569 50 I HA 0.546 4.717 4.170 0.001 0.000 0.296 50 I C 0.978 177.114 176.117 0.032 0.000 1.028 50 I CA 1.632 62.926 61.300 -0.009 0.000 1.082 50 I CB 1.325 39.060 38.000 -0.441 0.000 1.264 50 I HN 1.193 nan 8.210 nan 0.000 0.429 51 G N 6.163 114.981 108.800 0.030 0.000 2.566 51 G HA2 -0.326 3.634 3.960 0.001 0.000 0.280 51 G HA3 -0.326 3.634 3.960 0.001 0.000 0.280 51 G C 0.327 175.183 174.900 -0.075 0.000 1.225 51 G CA 0.423 45.555 45.100 0.055 0.000 0.966 51 G HN 0.687 nan 8.290 nan 0.000 0.560 52 N N 0.890 119.456 118.700 -0.224 0.000 2.375 52 N HA 0.268 5.009 4.740 0.001 0.000 0.220 52 N C -0.664 174.376 175.510 -0.784 0.000 1.170 52 N CA 0.468 53.190 53.050 -0.547 0.000 0.833 52 N CB -0.122 38.005 38.487 -0.599 0.000 1.069 52 N HN 0.443 nan 8.380 nan 0.000 0.479 53 Y N -0.130 120.016 120.300 -0.256 0.000 2.350 53 Y HA 0.361 4.911 4.550 0.001 0.000 0.338 53 Y C 0.521 176.273 175.900 -0.248 0.000 0.961 53 Y CA -1.173 56.816 58.100 -0.183 0.000 1.100 53 Y CB 1.486 39.911 38.460 -0.058 0.000 1.179 53 Y HN -0.194 nan 8.280 nan 0.000 0.454 54 R N 3.924 124.388 120.500 -0.061 0.000 2.221 54 R HA 0.529 4.870 4.340 0.001 0.000 0.327 54 R C -1.445 174.909 176.300 0.089 0.000 1.033 54 R CA -0.352 55.768 56.100 0.034 0.000 0.887 54 R CB 0.359 30.672 30.300 0.022 0.000 1.057 54 R HN 0.766 nan 8.270 nan 0.000 0.455 55 L N 6.271 127.563 121.223 0.115 0.000 2.349 55 L HA 0.186 4.527 4.340 0.001 0.000 0.275 55 L C 0.744 177.646 176.870 0.052 0.000 1.115 55 L CA -0.302 54.585 54.840 0.077 0.000 0.820 55 L CB 0.951 43.063 42.059 0.087 0.000 1.135 55 L HN 0.729 nan 8.230 nan 0.000 0.445 56 L N 2.330 123.567 121.223 0.024 0.000 2.488 56 L HA 0.287 4.628 4.340 0.001 0.000 0.186 56 L C 0.357 177.234 176.870 0.012 0.000 1.124 56 L CA 0.182 55.029 54.840 0.012 0.000 0.838 56 L CB 0.004 42.058 42.059 -0.009 0.000 1.107 56 L HN 0.622 nan 8.230 nan 0.000 0.494 57 K N -0.060 120.342 120.400 0.003 0.000 2.536 57 K HA 0.422 4.743 4.320 0.001 0.000 0.269 57 K C -0.654 175.954 176.600 0.013 0.000 0.965 57 K CA -0.667 55.627 56.287 0.011 0.000 0.860 57 K CB 1.781 34.287 32.500 0.010 0.000 1.423 57 K HN -0.016 nan 8.250 nan 0.000 0.438 58 T N -0.284 114.283 114.554 0.023 0.000 2.828 58 T HA 0.540 4.891 4.350 0.001 0.000 0.290 58 T C 0.627 175.346 174.700 0.033 0.000 1.019 58 T CA -0.489 61.628 62.100 0.028 0.000 1.031 58 T CB 0.078 68.964 68.868 0.030 0.000 1.001 58 T HN 0.674 nan 8.240 nan 0.000 0.531 66 K N 2.460 122.874 120.400 0.023 0.000 2.315 66 K HA 0.461 4.782 4.320 0.001 0.000 0.291 66 K C -0.946 175.682 176.600 0.047 0.000 1.074 66 K CA 0.153 56.458 56.287 0.029 0.000 0.936 66 K CB 0.268 32.779 32.500 0.019 0.000 1.049 66 K HN 0.465 nan 8.250 nan 0.000 0.471 67 V N 5.775 125.719 119.914 0.050 0.000 2.443 67 V HA 0.307 4.428 4.120 0.001 0.000 0.293 67 V C -0.481 175.644 176.094 0.052 0.000 1.021 67 V CA -1.000 61.338 62.300 0.063 0.000 0.848 67 V CB 1.599 33.467 31.823 0.076 0.000 0.998 67 V HN 0.635 nan 8.190 nan 0.000 0.424 68 K N 3.445 123.874 120.400 0.049 0.000 2.156 68 K HA 0.609 4.929 4.320 0.001 0.000 0.254 68 K C -0.752 175.845 176.600 -0.005 0.000 0.950 68 K CA -0.873 55.432 56.287 0.030 0.000 0.849 68 K CB 2.942 35.470 32.500 0.047 0.000 1.100 68 K HN 0.556 nan 8.250 nan 0.000 0.434 69 L N 1.638 122.831 121.223 -0.050 0.000 2.326 69 L HA 0.473 4.813 4.340 0.001 0.000 0.278 69 L C -0.617 176.202 176.870 -0.085 0.000 1.092 69 L CA 0.309 55.059 54.840 -0.149 0.000 0.810 69 L CB 0.982 42.881 42.059 -0.267 0.000 1.153 69 L HN 0.787 nan 8.230 nan 0.000 0.439 70 A N 5.466 128.243 122.820 -0.071 0.000 2.532 70 A HA 0.805 5.126 4.320 0.001 0.000 0.290 70 A C -1.069 176.539 177.584 0.040 0.000 1.143 70 A CA -0.853 51.193 52.037 0.015 0.000 0.728 70 A CB 1.328 20.373 19.000 0.076 0.000 1.317 70 A HN 0.731 nan 8.150 nan 0.000 0.414 71 R N 0.652 121.197 120.500 0.075 0.000 2.480 71 R HA 0.312 4.653 4.340 0.001 0.000 0.306 71 R C -0.932 175.423 176.300 0.092 0.000 0.958 71 R CA -0.514 55.625 56.100 0.066 0.000 0.861 71 R CB 0.861 31.168 30.300 0.012 0.000 1.171 71 R HN 0.965 nan 8.270 nan 0.000 0.445 72 H N 6.186 125.248 119.070 -0.013 0.000 2.955 72 H HA 0.057 4.614 4.556 0.001 0.000 0.290 72 H C 1.027 176.233 175.328 -0.202 0.000 1.047 72 H CA 0.343 56.274 56.048 -0.194 0.000 1.484 72 H CB 0.822 30.471 29.762 -0.187 0.000 1.501 72 H HN 0.683 nan 8.280 nan 0.000 0.521 73 I N 4.887 125.104 120.570 -0.589 0.000 2.454 73 I HA -0.284 3.887 4.170 0.001 0.000 0.254 73 I C 1.814 177.705 176.117 -0.376 0.000 1.156 73 I CA 0.850 61.901 61.300 -0.414 0.000 1.433 73 I CB 0.088 37.842 38.000 -0.410 0.000 1.082 73 I HN 0.610 nan 8.210 nan 0.000 0.432 74 L N -0.300 120.580 121.223 -0.571 0.000 2.529 74 L HA 0.051 4.392 4.340 0.001 0.000 0.223 74 L C 2.003 178.841 176.870 -0.053 0.000 1.113 74 L CA 0.898 55.577 54.840 -0.269 0.000 0.861 74 L CB -0.410 41.520 42.059 -0.215 0.000 1.012 74 L HN 0.360 nan 8.230 nan 0.000 0.461 75 T N -6.072 108.513 114.554 0.052 0.000 2.969 75 T HA 0.263 4.614 4.350 0.001 0.000 0.258 75 T C 1.466 176.189 174.700 0.039 0.000 0.962 75 T CA 0.572 62.731 62.100 0.098 0.000 0.903 75 T CB 1.002 69.962 68.868 0.154 0.000 1.177 75 T HN 0.240 nan 8.240 nan 0.000 0.511 76 G N 1.992 110.805 108.800 0.021 0.000 2.184 76 G HA2 -0.238 3.723 3.960 0.001 0.000 0.264 76 G HA3 -0.238 3.723 3.960 0.001 0.000 0.264 76 G C 0.061 174.973 174.900 0.020 0.000 0.975 76 G CA 0.190 45.293 45.100 0.004 0.000 0.642 76 G HN 0.602 nan 8.290 nan 0.000 0.536 77 K N 1.381 121.797 120.400 0.026 0.000 2.298 77 K HA 0.360 4.681 4.320 0.001 0.000 0.280 77 K C 0.654 177.260 176.600 0.010 0.000 1.032 77 K CA -0.157 56.126 56.287 -0.007 0.000 0.958 77 K CB 0.851 33.296 32.500 -0.092 0.000 0.978 77 K HN 0.572 nan 8.250 nan 0.000 0.472 78 E N 1.147 121.361 120.200 0.023 0.000 2.331 78 E HA 0.254 4.605 4.350 0.001 0.000 0.272 78 E C -0.065 176.569 176.600 0.058 0.000 1.036 78 E CA -0.624 55.791 56.400 0.026 0.000 0.864 78 E CB 1.206 30.914 29.700 0.012 0.000 1.035 78 E HN 0.356 nan 8.360 nan 0.000 0.408 79 V N -1.648 118.296 119.914 0.049 0.000 3.160 79 V HA 0.883 5.004 4.120 0.001 0.000 0.310 79 V C -0.933 175.196 176.094 0.058 0.000 1.181 79 V CA -1.192 61.184 62.300 0.127 0.000 1.047 79 V CB 1.730 33.635 31.823 0.136 0.000 1.068 79 V HN 0.690 nan 8.190 nan 0.000 0.441 80 A N 1.200 124.104 122.820 0.140 0.000 2.304 80 A HA 0.856 5.177 4.320 0.001 0.000 0.323 80 A C -0.655 176.956 177.584 0.046 0.000 1.195 80 A CA -0.666 51.427 52.037 0.094 0.000 0.826 80 A CB 1.422 20.541 19.000 0.200 0.000 1.184 80 A HN 1.439 nan 8.150 nan 0.000 0.496 81 V N 3.108 123.033 119.914 0.018 0.000 2.350 81 V HA 0.390 4.511 4.120 0.001 0.000 0.285 81 V C 0.200 176.328 176.094 0.057 0.000 1.014 81 V CA -0.630 61.675 62.300 0.008 0.000 0.831 81 V CB 1.079 32.891 31.823 -0.017 0.000 1.000 81 V HN 0.950 nan 8.190 nan 0.000 0.433 82 R N 5.235 125.766 120.500 0.053 0.000 2.298 82 R HA 0.514 4.855 4.340 0.001 0.000 0.310 82 R C -0.818 175.485 176.300 0.006 0.000 1.068 82 R CA 0.086 56.226 56.100 0.066 0.000 0.957 82 R CB 0.316 30.686 30.300 0.116 0.000 1.003 82 R HN 0.693 nan 8.270 nan 0.000 0.454 83 I N 6.457 127.025 120.570 -0.003 0.000 2.362 83 I HA 0.335 4.506 4.170 0.001 0.000 0.289 83 I C -0.234 175.810 176.117 -0.122 0.000 0.994 83 I CA -0.559 60.666 61.300 -0.125 0.000 1.158 83 I CB 1.398 39.350 38.000 -0.080 0.000 1.315 83 I HN 0.501 nan 8.210 nan 0.000 0.451 84 I N 5.194 125.643 120.570 -0.201 0.000 2.410 84 I HA 0.172 4.343 4.170 0.001 0.000 0.286 84 I C -0.365 175.670 176.117 -0.137 0.000 1.009 84 I CA -0.537 60.697 61.300 -0.109 0.000 1.111 84 I CB 1.657 39.608 38.000 -0.082 0.000 1.262 84 I HN 0.501 nan 8.210 nan 0.000 0.443 85 D N 6.610 126.960 120.400 -0.084 0.000 2.359 85 D HA 0.045 4.685 4.640 0.001 0.000 0.250 85 D C 0.994 177.261 176.300 -0.056 0.000 1.264 85 D CA 0.328 54.285 54.000 -0.071 0.000 0.911 85 D CB 0.901 41.676 40.800 -0.042 0.000 1.056 85 D HN 0.394 nan 8.370 nan 0.000 0.499 86 K N 0.966 121.331 120.400 -0.060 0.000 2.147 86 K HA -0.117 4.204 4.320 0.001 0.000 0.205 86 K C 1.914 178.489 176.600 -0.041 0.000 1.049 86 K CA 1.470 57.730 56.287 -0.046 0.000 0.936 86 K CB 0.136 32.620 32.500 -0.026 0.000 0.722 86 K HN 0.508 nan 8.250 nan 0.000 0.446 87 T N -1.406 113.128 114.554 -0.032 0.000 3.007 87 T HA -0.102 4.248 4.350 0.001 0.000 0.270 87 T C 1.417 176.104 174.700 -0.022 0.000 1.107 87 T CA 0.765 62.850 62.100 -0.025 0.000 1.118 87 T CB -0.007 68.850 68.868 -0.018 0.000 0.889 87 T HN 0.181 nan 8.240 nan 0.000 0.506 88 Q N 0.426 120.212 119.800 -0.023 0.000 2.247 88 Q HA 0.393 4.734 4.340 0.001 0.000 0.205 88 Q C -0.303 175.687 176.000 -0.017 0.000 0.896 88 Q CA -0.051 55.743 55.803 -0.015 0.000 0.950 88 Q CB 0.214 28.947 28.738 -0.009 0.000 1.054 88 Q HN 0.539 nan 8.270 nan 0.000 0.482 89 L N 1.469 122.672 121.223 -0.034 0.000 2.362 89 L HA 0.363 4.704 4.340 0.001 0.000 0.271 89 L C -0.139 176.705 176.870 -0.042 0.000 1.002 89 L CA -1.012 53.799 54.840 -0.049 0.000 0.818 89 L CB 1.797 43.791 42.059 -0.108 0.000 1.298 89 L HN 0.234 nan 8.230 nan 0.000 0.420 90 N N -0.706 117.977 118.700 -0.029 0.000 2.513 90 N HA 0.114 4.855 4.740 0.001 0.000 0.274 90 N C 0.836 176.324 175.510 -0.036 0.000 1.189 90 N CA -0.444 52.593 53.050 -0.022 0.000 0.975 90 N CB 1.165 39.652 38.487 0.000 0.000 1.157 90 N HN 0.602 nan 8.380 nan 0.000 0.465 91 S N 0.143 115.821 115.700 -0.037 0.000 2.440 91 S HA -0.254 4.217 4.470 0.001 0.000 0.240 91 S C 1.773 176.353 174.600 -0.034 0.000 1.014 91 S CA 1.039 59.210 58.200 -0.049 0.000 0.980 91 S CB -0.463 62.710 63.200 -0.045 0.000 0.775 91 S HN 0.660 nan 8.310 nan 0.000 0.499 92 S N 1.354 117.049 115.700 -0.009 0.000 2.357 92 S HA -0.027 4.444 4.470 0.001 0.000 0.221 92 S C 2.089 176.706 174.600 0.029 0.000 1.031 92 S CA 1.285 59.495 58.200 0.017 0.000 0.982 92 S CB -0.553 62.668 63.200 0.036 0.000 0.853 92 S HN 0.592 nan 8.310 nan 0.000 0.458 93 S N 1.236 116.944 115.700 0.013 0.000 2.406 93 S HA 0.167 4.638 4.470 0.001 0.000 0.228 93 S C 1.758 176.264 174.600 -0.156 0.000 1.020 93 S CA 0.591 58.782 58.200 -0.015 0.000 0.965 93 S CB -0.315 62.867 63.200 -0.029 0.000 0.798 93 S HN 0.400 nan 8.310 nan 0.000 0.488 94 L N 1.316 122.465 121.223 -0.123 0.000 2.046 94 L HA -0.149 4.191 4.340 0.001 0.000 0.208 94 L C 2.893 179.774 176.870 0.019 0.000 1.077 94 L CA 1.244 56.034 54.840 -0.083 0.000 0.747 94 L CB -0.450 41.541 42.059 -0.114 0.000 0.896 94 L HN 0.356 nan 8.230 nan 0.000 0.432 95 Q N 0.214 120.005 119.800 -0.014 0.000 2.096 95 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 95 Q C 2.253 178.316 176.000 0.105 0.000 0.982 95 Q CA 1.896 57.711 55.803 0.020 0.000 0.850 95 Q CB 0.009 28.747 28.738 0.000 0.000 0.901 95 Q HN 0.390 nan 8.270 nan 0.000 0.422 96 K N 0.263 120.731 120.400 0.113 0.000 2.026 96 K HA -0.190 4.131 4.320 0.001 0.000 0.208 96 K C 2.239 178.978 176.600 0.232 0.000 1.048 96 K CA 1.135 57.528 56.287 0.177 0.000 0.929 96 K CB -0.280 32.364 32.500 0.240 0.000 0.713 96 K HN 0.148 nan 8.250 nan 0.000 0.439 97 L N 0.879 122.210 121.223 0.180 0.000 2.021 97 L HA -0.191 4.150 4.340 0.001 0.000 0.215 97 L C 1.902 178.833 176.870 0.101 0.000 1.074 97 L CA 1.876 56.814 54.840 0.163 0.000 0.760 97 L CB -0.649 41.317 42.059 -0.154 0.000 0.889 97 L HN 0.218 nan 8.230 nan 0.000 0.433 98 F N -0.544 119.391 119.950 -0.025 0.000 2.206 98 F HA -0.075 4.453 4.527 0.001 0.000 0.298 98 F C 2.723 178.524 175.800 0.002 0.000 1.090 98 F CA 1.294 59.274 58.000 -0.033 0.000 1.323 98 F CB -0.285 38.687 39.000 -0.048 0.000 1.028 98 F HN 0.048 nan 8.300 nan 0.000 0.492 99 R N 0.650 121.265 120.500 0.191 0.000 2.139 99 R HA -0.212 4.128 4.340 0.001 0.000 0.243 99 R C 1.828 178.189 176.300 0.100 0.000 1.145 99 R CA 1.850 58.024 56.100 0.123 0.000 0.976 99 R CB -0.174 30.192 30.300 0.110 0.000 0.866 99 R HN 0.261 nan 8.270 nan 0.000 0.449 100 E N -0.980 119.295 120.200 0.126 0.000 2.122 100 E HA -0.061 4.290 4.350 0.001 0.000 0.190 100 E C 1.833 178.475 176.600 0.071 0.000 0.977 100 E CA 0.830 57.313 56.400 0.139 0.000 0.820 100 E CB 0.281 30.141 29.700 0.267 0.000 0.770 100 E HN 0.084 nan 8.360 nan 0.000 0.462 101 V N 0.869 120.756 119.914 -0.045 0.000 2.392 101 V HA -0.274 3.847 4.120 0.001 0.000 0.249 101 V C 2.239 178.256 176.094 -0.128 0.000 1.059 101 V CA 1.761 63.954 62.300 -0.179 0.000 1.051 101 V CB -0.369 31.217 31.823 -0.395 0.000 0.658 101 V HN 0.194 nan 8.190 nan 0.000 0.455 102 R N -0.677 119.789 120.500 -0.056 0.000 2.127 102 R HA -0.124 4.217 4.340 0.001 0.000 0.238 102 R C 2.180 178.477 176.300 -0.004 0.000 1.134 102 R CA 1.567 57.654 56.100 -0.022 0.000 0.975 102 R CB -0.305 30.013 30.300 0.030 0.000 0.865 102 R HN 0.475 nan 8.270 nan 0.000 0.447 103 I N -0.036 120.545 120.570 0.018 0.000 2.233 103 I HA -0.278 3.893 4.170 0.001 0.000 0.243 103 I C 2.544 178.675 176.117 0.022 0.000 1.093 103 I CA 1.079 62.399 61.300 0.033 0.000 1.380 103 I CB -0.115 37.922 38.000 0.063 0.000 1.067 103 I HN 0.210 nan 8.210 nan 0.000 0.413 104 M N 0.553 120.160 119.600 0.011 0.000 2.202 104 M HA -0.263 4.218 4.480 0.001 0.000 0.262 104 M C 2.155 178.429 176.300 -0.044 0.000 1.063 104 M CA 1.837 57.137 55.300 -0.001 0.000 1.097 104 M CB -0.066 32.526 32.600 -0.013 0.000 1.382 104 M HN 0.068 nan 8.290 nan 0.000 0.413 105 K N -1.044 119.293 120.400 -0.105 0.000 2.097 105 K HA -0.106 4.215 4.320 0.001 0.000 0.205 105 K C 1.627 178.292 176.600 0.109 0.000 1.050 105 K CA 1.217 57.436 56.287 -0.113 0.000 0.938 105 K CB -0.165 32.212 32.500 -0.207 0.000 0.718 105 K HN 0.223 nan 8.250 nan 0.000 0.442 106 V N 1.665 121.627 119.914 0.079 0.000 3.573 106 V HA 0.049 4.170 4.120 0.001 0.000 0.270 106 V C 0.172 176.346 176.094 0.133 0.000 1.221 106 V CA 0.378 62.744 62.300 0.110 0.000 1.163 106 V CB -0.117 31.748 31.823 0.069 0.000 0.847 106 V HN 0.143 nan 8.190 nan 0.000 0.468 107 L N 1.815 123.115 121.223 0.127 0.000 2.255 107 L HA 0.424 4.765 4.340 0.001 0.000 0.289 107 L C -0.121 176.869 176.870 0.201 0.000 1.046 107 L CA -0.088 54.863 54.840 0.185 0.000 0.816 107 L CB 0.730 42.832 42.059 0.072 0.000 1.197 107 L HN 0.131 nan 8.230 nan 0.000 0.427 108 N N 2.717 121.578 118.700 0.268 0.000 2.844 108 N HA 0.177 4.918 4.740 0.001 0.000 0.268 108 N C -1.137 174.330 175.510 -0.071 0.000 1.574 108 N CA -0.238 52.894 53.050 0.136 0.000 0.838 108 N CB 0.258 38.862 38.487 0.195 0.000 1.177 108 N HN 0.474 nan 8.380 nan 0.000 0.495 109 H N 1.153 120.035 119.070 -0.312 0.000 2.717 109 H HA 0.398 4.955 4.556 0.001 0.000 0.366 109 H C -2.165 172.922 175.328 -0.402 0.000 1.132 109 H CA -1.712 53.931 56.048 -0.676 0.000 1.180 109 H CB 2.489 31.669 29.762 -0.970 0.000 1.678 109 H HN 0.139 nan 8.280 nan 0.000 0.537 110 P HA -0.018 nan 4.420 nan 0.000 0.225 110 P C -0.089 177.176 177.300 -0.060 0.000 1.148 110 P CA 1.200 64.129 63.100 -0.286 0.000 0.779 110 P CB 0.350 31.825 31.700 -0.375 0.000 0.780 111 N N -1.592 117.217 118.700 0.182 0.000 2.197 111 N HA 0.208 4.949 4.740 0.001 0.000 0.228 111 N C -0.209 175.339 175.510 0.063 0.000 1.212 111 N CA -0.118 53.005 53.050 0.123 0.000 0.883 111 N CB 0.540 39.090 38.487 0.105 0.000 1.107 111 N HN 0.078 nan 8.380 nan 0.000 0.519 112 I N 1.356 121.966 120.570 0.066 0.000 2.404 112 I HA 0.237 4.408 4.170 0.001 0.000 0.293 112 I C 0.244 176.400 176.117 0.065 0.000 0.992 112 I CA -1.343 59.992 61.300 0.059 0.000 1.149 112 I CB 1.808 39.810 38.000 0.002 0.000 1.315 112 I HN -0.159 nan 8.210 nan 0.000 0.446 113 V N 5.885 125.846 119.914 0.078 0.000 2.540 113 V HA 0.133 4.254 4.120 0.001 0.000 0.297 113 V C 0.318 176.403 176.094 -0.015 0.000 1.024 113 V CA 0.096 62.421 62.300 0.043 0.000 1.105 113 V CB 0.617 32.469 31.823 0.049 0.000 0.938 113 V HN 0.653 nan 8.190 nan 0.000 0.482 114 K N 4.669 125.009 120.400 -0.102 0.000 2.218 114 K HA 0.382 4.703 4.320 0.001 0.000 0.276 114 K C -0.570 175.741 176.600 -0.483 0.000 1.022 114 K CA -0.570 55.578 56.287 -0.232 0.000 0.946 114 K CB 1.383 33.751 32.500 -0.220 0.000 1.000 114 K HN 0.883 nan 8.250 nan 0.000 0.468 115 L N 3.792 124.842 121.223 -0.289 0.000 2.276 115 L HA 0.246 4.587 4.340 0.001 0.000 0.286 115 L C 0.138 176.925 176.870 -0.139 0.000 1.061 115 L CA 0.279 54.974 54.840 -0.243 0.000 0.807 115 L CB 0.449 42.420 42.059 -0.146 0.000 1.177 115 L HN 0.560 nan 8.230 nan 0.000 0.429 116 F N 1.776 121.835 119.950 0.181 0.000 2.453 116 F HA 0.359 4.887 4.527 0.001 0.000 0.284 116 F C 0.839 176.790 175.800 0.251 0.000 1.065 116 F CA -0.008 58.100 58.000 0.179 0.000 1.411 116 F CB 0.053 39.093 39.000 0.067 0.000 1.131 116 F HN 0.543 nan 8.300 nan 0.000 0.582 117 E N -0.452 119.968 120.200 0.366 0.000 2.390 117 E HA 0.553 4.904 4.350 0.001 0.000 0.277 117 E C -1.904 174.782 176.600 0.143 0.000 0.939 117 E CA -0.578 55.998 56.400 0.294 0.000 0.769 117 E CB 2.617 32.489 29.700 0.286 0.000 1.251 117 E HN -0.229 nan 8.360 nan 0.000 0.450 118 V N 4.288 124.279 119.914 0.128 0.000 2.443 118 V HA 0.421 4.542 4.120 0.001 0.000 0.293 118 V C -0.380 175.768 176.094 0.090 0.000 1.021 118 V CA -0.544 61.777 62.300 0.035 0.000 0.848 118 V CB 1.221 33.011 31.823 -0.055 0.000 0.998 118 V HN 0.568 nan 8.190 nan 0.000 0.424 119 I N 4.260 124.903 120.570 0.122 0.000 2.328 119 I HA 0.440 4.611 4.170 0.001 0.000 0.287 119 I C 0.121 176.367 176.117 0.215 0.000 1.012 119 I CA -0.128 61.276 61.300 0.173 0.000 1.195 119 I CB 1.366 39.466 38.000 0.167 0.000 1.350 119 I HN 0.650 nan 8.210 nan 0.000 0.464 120 E N 5.965 126.259 120.200 0.158 0.000 2.145 120 E HA 0.420 4.771 4.350 0.001 0.000 0.270 120 E C -0.429 176.255 176.600 0.140 0.000 0.906 120 E CA -0.513 55.974 56.400 0.145 0.000 0.761 120 E CB 1.375 31.160 29.700 0.141 0.000 1.116 120 E HN 0.689 nan 8.360 nan 0.000 0.408 121 T N 0.702 115.340 114.554 0.140 0.000 2.876 121 T HA 0.222 4.573 4.350 0.001 0.000 0.277 121 T C 1.088 175.830 174.700 0.069 0.000 0.997 121 T CA -0.453 61.714 62.100 0.111 0.000 0.966 121 T CB 1.139 70.092 68.868 0.140 0.000 1.312 121 T HN 0.453 nan 8.240 nan 0.000 0.598 122 E N 0.667 120.899 120.200 0.053 0.000 2.023 122 E HA -0.106 4.245 4.350 0.001 0.000 0.196 122 E C 1.762 178.373 176.600 0.018 0.000 1.003 122 E CA 1.764 58.181 56.400 0.029 0.000 0.809 122 E CB -0.221 29.494 29.700 0.024 0.000 0.755 122 E HN 0.692 nan 8.360 nan 0.000 0.449 123 K N -0.952 119.459 120.400 0.019 0.000 2.367 123 K HA 0.180 4.501 4.320 0.001 0.000 0.194 123 K C -0.246 176.336 176.600 -0.030 0.000 1.027 123 K CA 0.500 56.786 56.287 -0.002 0.000 1.075 123 K CB 1.020 33.522 32.500 0.004 0.000 0.845 123 K HN 0.038 nan 8.250 nan 0.000 0.529 124 T N 1.021 115.553 114.554 -0.037 0.000 2.916 124 T HA 0.438 4.789 4.350 0.001 0.000 0.305 124 T C -1.579 173.026 174.700 -0.159 0.000 1.119 124 T CA -0.795 61.213 62.100 -0.154 0.000 1.008 124 T CB 2.183 70.898 68.868 -0.255 0.000 1.129 124 T HN -0.045 nan 8.240 nan 0.000 0.480 125 L N 2.165 123.228 121.223 -0.268 0.000 2.365 125 L HA 0.714 5.054 4.340 0.001 0.000 0.273 125 L C -1.962 174.687 176.870 -0.368 0.000 1.000 125 L CA -0.634 54.087 54.840 -0.198 0.000 0.819 125 L CB 1.165 43.139 42.059 -0.142 0.000 1.284 125 L HN 0.691 nan 8.230 nan 0.000 0.418 126 Y N 5.317 125.572 120.300 -0.075 0.000 2.328 126 Y HA 0.603 5.154 4.550 0.001 0.000 0.336 126 Y C -0.676 175.140 175.900 -0.140 0.000 0.960 126 Y CA -0.647 57.399 58.100 -0.090 0.000 1.134 126 Y CB 1.534 39.960 38.460 -0.057 0.000 1.166 126 Y HN 0.377 nan 8.280 nan 0.000 0.464 127 L N 4.565 125.755 121.223 -0.055 0.000 2.287 127 L HA 0.605 4.945 4.340 0.001 0.000 0.287 127 L C -0.734 176.098 176.870 -0.064 0.000 1.022 127 L CA -1.013 53.755 54.840 -0.120 0.000 0.814 127 L CB 1.256 43.151 42.059 -0.274 0.000 1.217 127 L HN 0.317 nan 8.230 nan 0.000 0.420 128 V N 5.266 125.147 119.914 -0.055 0.000 2.350 128 V HA 0.485 4.606 4.120 0.001 0.000 0.276 128 V C 0.322 176.450 176.094 0.056 0.000 1.028 128 V CA -0.319 61.949 62.300 -0.053 0.000 0.860 128 V CB 1.287 32.998 31.823 -0.188 0.000 0.990 128 V HN 0.804 nan 8.190 nan 0.000 0.453 129 M N 2.144 121.788 119.600 0.074 0.000 2.719 129 M HA 0.703 5.183 4.480 0.001 0.000 0.291 129 M C -0.318 176.070 176.300 0.147 0.000 1.264 129 M CA -0.897 54.388 55.300 -0.025 0.000 0.811 129 M CB 1.934 34.512 32.600 -0.038 0.000 1.756 129 M HN 0.443 nan 8.290 nan 0.000 0.464 130 E N 1.127 121.303 120.200 -0.039 0.000 2.465 130 E HA 0.009 4.360 4.350 0.001 0.000 0.260 130 E C -1.904 174.844 176.600 0.247 0.000 0.980 130 E CA 0.022 56.565 56.400 0.238 0.000 0.927 130 E CB 0.563 30.309 29.700 0.078 0.000 0.934 130 E HN 0.520 nan 8.360 nan 0.000 0.459 131 Y N 3.181 123.567 120.300 0.143 0.000 2.330 131 Y HA 0.484 5.035 4.550 0.001 0.000 0.336 131 Y C -0.841 175.114 175.900 0.091 0.000 1.036 131 Y CA -1.094 57.065 58.100 0.098 0.000 1.125 131 Y CB 1.390 39.901 38.460 0.084 0.000 1.194 131 Y HN 0.465 nan 8.280 nan 0.000 0.469 132 A N 4.329 126.784 122.820 -0.609 0.000 2.394 132 A HA 0.390 4.710 4.320 0.001 0.000 0.333 132 A C 0.760 177.841 177.584 -0.838 0.000 1.397 132 A CA 0.011 51.743 52.037 -0.508 0.000 0.884 132 A CB -0.363 18.510 19.000 -0.211 0.000 1.147 132 A HN 0.961 nan 8.150 nan 0.000 0.505 133 S N 1.739 116.969 115.700 -0.783 0.000 2.453 133 S HA -0.051 4.420 4.470 0.001 0.000 0.231 133 S C 1.626 176.130 174.600 -0.160 0.000 1.005 133 S CA 1.255 59.171 58.200 -0.473 0.000 0.949 133 S CB -0.208 62.962 63.200 -0.049 0.000 0.774 133 S HN 0.939 nan 8.310 nan 0.000 0.510 134 G N 0.880 109.594 108.800 -0.144 0.000 2.650 134 G HA2 0.430 4.391 3.960 0.001 0.000 0.214 134 G HA3 0.430 4.391 3.960 0.001 0.000 0.214 134 G C 0.953 175.840 174.900 -0.021 0.000 1.136 134 G CA 0.168 45.232 45.100 -0.060 0.000 0.789 134 G HN 1.210 nan 8.290 nan 0.000 0.536 135 G N -0.249 108.523 108.800 -0.046 0.000 2.632 135 G HA2 -0.199 3.762 3.960 0.001 0.000 0.224 135 G HA3 -0.199 3.762 3.960 0.001 0.000 0.224 135 G C -0.422 174.502 174.900 0.040 0.000 1.341 135 G CA -0.271 44.840 45.100 0.019 0.000 0.880 135 G HN 0.463 nan 8.290 nan 0.000 0.566 136 E N -0.732 119.528 120.200 0.101 0.000 2.301 136 E HA 0.411 4.762 4.350 0.001 0.000 0.275 136 E C 1.424 178.123 176.600 0.165 0.000 1.030 136 E CA -0.286 56.192 56.400 0.131 0.000 0.852 136 E CB 1.874 31.691 29.700 0.195 0.000 1.060 136 E HN 0.382 nan 8.360 nan 0.000 0.401 137 V N 3.788 123.781 119.914 0.132 0.000 2.490 137 V HA -0.265 3.855 4.120 0.001 0.000 0.250 137 V C 1.686 177.913 176.094 0.221 0.000 1.061 137 V CA 1.702 64.091 62.300 0.147 0.000 1.064 137 V CB -0.552 31.324 31.823 0.088 0.000 0.670 137 V HN 0.727 nan 8.190 nan 0.000 0.461 138 F N 1.595 121.604 119.950 0.098 0.000 2.065 138 F HA -0.257 4.271 4.527 0.001 0.000 0.298 138 F C 2.282 178.152 175.800 0.116 0.000 1.112 138 F CA 2.344 60.408 58.000 0.105 0.000 1.212 138 F CB -0.396 38.651 39.000 0.079 0.000 0.975 138 F HN 0.220 nan 8.300 nan 0.000 0.476 139 D N -0.905 119.608 120.400 0.188 0.000 2.178 139 D HA -0.228 4.413 4.640 0.001 0.000 0.201 139 D C 1.978 178.289 176.300 0.018 0.000 0.980 139 D CA 1.447 55.481 54.000 0.056 0.000 0.842 139 D CB -0.672 40.253 40.800 0.208 0.000 0.948 139 D HN 0.471 nan 8.370 nan 0.000 0.472 140 Y N 1.598 121.898 120.300 -0.000 0.000 2.114 140 Y HA -0.192 4.358 4.550 0.001 0.000 0.284 140 Y C 2.367 178.276 175.900 0.015 0.000 1.143 140 Y CA 1.367 59.489 58.100 0.037 0.000 1.135 140 Y CB -0.346 38.114 38.460 -0.000 0.000 0.980 140 Y HN -0.125 nan 8.280 nan 0.000 0.499 141 L N -0.987 120.244 121.223 0.013 0.000 2.079 141 L HA -0.263 4.077 4.340 0.001 0.000 0.210 141 L C 2.286 179.026 176.870 -0.216 0.000 1.081 141 L CA 1.147 55.929 54.840 -0.097 0.000 0.752 141 L CB -0.729 41.306 42.059 -0.040 0.000 0.896 141 L HN 0.186 nan 8.230 nan 0.000 0.433 142 V N -0.166 119.555 119.914 -0.323 0.000 2.358 142 V HA -0.256 3.865 4.120 0.001 0.000 0.246 142 V C 2.635 178.600 176.094 -0.214 0.000 1.047 142 V CA 1.845 63.965 62.300 -0.299 0.000 1.035 142 V CB -0.671 30.925 31.823 -0.378 0.000 0.658 142 V HN 0.485 nan 8.190 nan 0.000 0.452 143 A N -1.560 121.130 122.820 -0.217 0.000 1.898 143 A HA -0.123 4.198 4.320 0.001 0.000 0.214 143 A C 2.051 179.394 177.584 -0.402 0.000 1.183 143 A CA 1.203 53.081 52.037 -0.266 0.000 0.622 143 A CB -0.473 18.389 19.000 -0.230 0.000 0.824 143 A HN 0.673 nan 8.150 nan 0.000 0.444 144 H N -1.230 117.590 119.070 -0.416 0.000 2.639 144 H HA 0.313 4.870 4.556 0.001 0.000 0.267 144 H C 1.391 176.562 175.328 -0.261 0.000 0.958 144 H CA 0.512 56.326 56.048 -0.390 0.000 1.221 144 H CB 0.385 29.759 29.762 -0.646 0.000 1.446 144 H HN 0.641 nan 8.280 nan 0.000 0.512 145 G N 1.949 110.666 108.800 -0.138 0.000 2.681 145 G HA2 -0.282 3.679 3.960 0.001 0.000 0.220 145 G HA3 -0.282 3.679 3.960 0.001 0.000 0.220 145 G C -0.236 174.617 174.900 -0.079 0.000 1.353 145 G CA -0.358 44.680 45.100 -0.103 0.000 0.872 145 G HN 0.518 nan 8.290 nan 0.000 0.557 146 R N -0.771 119.675 120.500 -0.090 0.000 2.638 146 R HA 0.420 4.761 4.340 0.001 0.000 0.268 146 R C 0.833 177.101 176.300 -0.054 0.000 1.006 146 R CA 0.202 56.250 56.100 -0.088 0.000 1.088 146 R CB 0.143 30.340 30.300 -0.172 0.000 0.950 146 R HN 0.524 nan 8.270 nan 0.000 0.419 147 M N 2.188 121.789 119.600 0.002 0.000 2.233 147 M HA 0.167 4.648 4.480 0.001 0.000 0.350 147 M C 0.247 176.537 176.300 -0.017 0.000 1.176 147 M CA 0.025 55.345 55.300 0.033 0.000 1.150 147 M CB 1.035 33.681 32.600 0.076 0.000 1.530 147 M HN 0.458 nan 8.290 nan 0.000 0.459 148 K N 1.698 122.088 120.400 -0.016 0.000 2.414 148 K HA -0.041 4.280 4.320 0.001 0.000 0.272 148 K C 0.731 177.354 176.600 0.039 0.000 0.993 148 K CA 0.019 56.294 56.287 -0.019 0.000 0.964 148 K CB 0.530 33.018 32.500 -0.019 0.000 0.925 148 K HN 0.604 nan 8.250 nan 0.000 0.487 149 E N 2.022 122.273 120.200 0.085 0.000 2.164 149 E HA -0.333 4.018 4.350 0.001 0.000 0.206 149 E C 1.719 178.378 176.600 0.098 0.000 1.032 149 E CA 2.047 58.576 56.400 0.216 0.000 0.832 149 E CB 0.081 29.960 29.700 0.297 0.000 0.742 149 E HN 0.440 nan 8.360 nan 0.000 0.460 150 K N 0.418 120.823 120.400 0.008 0.000 2.057 150 K HA -0.227 4.094 4.320 0.001 0.000 0.207 150 K C 2.158 178.739 176.600 -0.031 0.000 1.049 150 K CA 1.730 57.985 56.287 -0.054 0.000 0.931 150 K CB -0.045 32.429 32.500 -0.043 0.000 0.714 150 K HN 0.099 nan 8.250 nan 0.000 0.440 151 E N -0.442 119.759 120.200 0.002 0.000 2.152 151 E HA -0.136 4.215 4.350 0.001 0.000 0.192 151 E C 1.707 178.327 176.600 0.033 0.000 0.983 151 E CA 0.792 57.195 56.400 0.005 0.000 0.818 151 E CB -0.004 29.699 29.700 0.004 0.000 0.758 151 E HN 0.440 nan 8.360 nan 0.000 0.467 152 A N 1.631 124.500 122.820 0.082 0.000 1.897 152 A HA -0.157 4.164 4.320 0.001 0.000 0.215 152 A C 2.183 179.905 177.584 0.228 0.000 1.181 152 A CA 1.312 53.437 52.037 0.147 0.000 0.620 152 A CB -0.502 18.600 19.000 0.170 0.000 0.821 152 A HN 0.191 nan 8.150 nan 0.000 0.443 153 R N -0.133 120.452 120.500 0.141 0.000 2.096 153 R HA -0.166 4.175 4.340 0.001 0.000 0.240 153 R C 2.247 178.567 176.300 0.033 0.000 1.139 153 R CA 1.688 57.740 56.100 -0.080 0.000 0.952 153 R CB -0.460 29.444 30.300 -0.660 0.000 0.854 153 R HN 0.420 nan 8.270 nan 0.000 0.436 154 A N 1.556 124.383 122.820 0.011 0.000 1.877 154 A HA -0.166 4.155 4.320 0.001 0.000 0.216 154 A C 1.968 179.579 177.584 0.045 0.000 1.186 154 A CA 1.686 53.736 52.037 0.022 0.000 0.620 154 A CB -0.345 18.663 19.000 0.013 0.000 0.822 154 A HN 0.341 nan 8.150 nan 0.000 0.443 155 K N -1.634 118.809 120.400 0.072 0.000 2.148 155 K HA -0.067 4.254 4.320 0.001 0.000 0.204 155 K C 1.754 178.434 176.600 0.134 0.000 1.050 155 K CA 1.184 57.513 56.287 0.069 0.000 0.942 155 K CB -0.380 32.150 32.500 0.050 0.000 0.724 155 K HN 0.491 nan 8.250 nan 0.000 0.446 156 F N 2.676 122.651 119.950 0.042 0.000 2.259 156 F HA -0.030 4.498 4.527 0.001 0.000 0.298 156 F C 2.258 178.094 175.800 0.059 0.000 1.088 156 F CA 0.877 58.920 58.000 0.071 0.000 1.358 156 F CB 0.038 39.147 39.000 0.181 0.000 1.040 156 F HN -0.119 nan 8.300 nan 0.000 0.505 157 R N -0.094 120.453 120.500 0.078 0.000 2.083 157 R HA -0.203 4.138 4.340 0.001 0.000 0.237 157 R C 2.186 178.434 176.300 -0.087 0.000 1.137 157 R CA 2.004 58.073 56.100 -0.051 0.000 0.951 157 R CB -0.584 29.650 30.300 -0.110 0.000 0.851 157 R HN 0.415 nan 8.270 nan 0.000 0.434 158 Q N 0.376 120.146 119.800 -0.051 0.000 2.020 158 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 158 Q C 2.241 178.186 176.000 -0.092 0.000 0.982 158 Q CA 1.485 57.265 55.803 -0.037 0.000 0.838 158 Q CB -0.223 28.507 28.738 -0.014 0.000 0.899 158 Q HN 0.340 nan 8.270 nan 0.000 0.423 159 I N 0.123 120.616 120.570 -0.128 0.000 2.151 159 I HA -0.305 3.866 4.170 0.001 0.000 0.243 159 I C 2.246 178.203 176.117 -0.266 0.000 1.080 159 I CA 1.052 62.241 61.300 -0.184 0.000 1.339 159 I CB -0.317 37.578 38.000 -0.175 0.000 1.039 159 I HN 0.046 nan 8.210 nan 0.000 0.409 160 V N -0.338 119.347 119.914 -0.381 0.000 2.343 160 V HA -0.292 3.829 4.120 0.001 0.000 0.247 160 V C 2.568 178.559 176.094 -0.171 0.000 1.051 160 V CA 2.171 64.289 62.300 -0.303 0.000 1.036 160 V CB -0.543 31.086 31.823 -0.323 0.000 0.654 160 V HN 0.490 nan 8.190 nan 0.000 0.451 161 S N -0.180 115.444 115.700 -0.126 0.000 2.368 161 S HA -0.180 4.290 4.470 0.001 0.000 0.225 161 S C 2.155 176.619 174.600 -0.226 0.000 1.030 161 S CA 1.646 59.825 58.200 -0.036 0.000 0.999 161 S CB -0.317 62.939 63.200 0.093 0.000 0.844 161 S HN 0.605 nan 8.310 nan 0.000 0.459 162 A N 0.948 123.478 122.820 -0.483 0.000 1.865 162 A HA -0.041 4.280 4.320 0.001 0.000 0.217 162 A C 2.352 179.737 177.584 -0.332 0.000 1.191 162 A CA 2.027 53.585 52.037 -0.798 0.000 0.623 162 A CB -1.196 17.513 19.000 -0.484 0.000 0.826 162 A HN 0.481 nan 8.150 nan 0.000 0.444 163 V N 0.219 120.035 119.914 -0.163 0.000 2.407 163 V HA -0.245 3.876 4.120 0.001 0.000 0.248 163 V C 2.725 178.603 176.094 -0.360 0.000 1.055 163 V CA 2.066 64.290 62.300 -0.126 0.000 1.049 163 V CB -0.779 30.962 31.823 -0.137 0.000 0.662 163 V HN 0.681 nan 8.190 nan 0.000 0.455 164 Q N -0.504 119.150 119.800 -0.244 0.000 2.172 164 Q HA -0.222 4.118 4.340 0.001 0.000 0.200 164 Q C 2.191 178.160 176.000 -0.052 0.000 0.964 164 Q CA 1.767 57.469 55.803 -0.168 0.000 0.855 164 Q CB -0.323 28.387 28.738 -0.045 0.000 0.918 164 Q HN 0.748 nan 8.270 nan 0.000 0.444 165 Y N 0.571 120.781 120.300 -0.149 0.000 2.114 165 Y HA -0.298 4.253 4.550 0.001 0.000 0.282 165 Y C 2.433 178.257 175.900 -0.127 0.000 1.165 165 Y CA 2.038 60.090 58.100 -0.081 0.000 1.148 165 Y CB -0.732 37.681 38.460 -0.078 0.000 0.972 165 Y HN 0.213 nan 8.280 nan 0.000 0.504 166 C N 0.087 119.204 119.300 -0.306 0.000 2.425 166 C HA -0.177 4.284 4.460 0.001 0.000 0.277 166 C C 2.519 177.448 174.990 -0.102 0.000 1.280 166 C CA 1.453 60.257 59.018 -0.356 0.000 1.744 166 C CB -1.637 25.851 27.740 -0.420 0.000 1.989 166 C HN 0.669 nan 8.230 nan 0.000 0.491 167 H N -0.074 118.915 119.070 -0.135 0.000 2.421 167 H HA -0.176 4.381 4.556 0.001 0.000 0.298 167 H C 2.349 177.469 175.328 -0.346 0.000 1.087 167 H CA 1.043 56.994 56.048 -0.162 0.000 1.330 167 H CB -0.089 29.619 29.762 -0.089 0.000 1.388 167 H HN 0.625 nan 8.280 nan 0.000 0.526 168 Q N 0.768 120.454 119.800 -0.189 0.000 2.226 168 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 168 Q C 1.197 176.966 176.000 -0.386 0.000 0.975 168 Q CA 1.094 56.723 55.803 -0.290 0.000 0.866 168 Q CB 0.153 28.789 28.738 -0.169 0.000 0.915 168 Q HN 0.452 nan 8.270 nan 0.000 0.440 169 K N -0.369 119.852 120.400 -0.298 0.000 2.446 169 K HA 0.085 4.406 4.320 0.001 0.000 0.203 169 K C -0.629 176.025 176.600 0.089 0.000 1.027 169 K CA -0.209 56.008 56.287 -0.116 0.000 1.166 169 K CB 0.344 32.741 32.500 -0.172 0.000 0.869 169 K HN 0.046 nan 8.250 nan 0.000 0.504 170 F N 0.385 120.324 119.950 -0.018 0.000 3.100 170 F HA -0.250 4.277 4.527 0.001 0.000 0.283 170 F C -0.067 175.740 175.800 0.011 0.000 0.900 170 F CA 0.303 58.299 58.000 -0.007 0.000 1.010 170 F CB -1.994 36.997 39.000 -0.015 0.000 1.029 170 F HN 0.088 nan 8.300 nan 0.000 0.637 171 I N 0.594 121.240 120.570 0.127 0.000 2.339 171 I HA 0.508 4.679 4.170 0.001 0.000 0.290 171 I C 0.038 176.313 176.117 0.263 0.000 0.994 171 I CA -1.106 60.286 61.300 0.152 0.000 1.191 171 I CB 1.514 39.562 38.000 0.080 0.000 1.343 171 I HN -0.014 nan 8.210 nan 0.000 0.458 172 V N 4.704 124.765 119.914 0.246 0.000 2.715 172 V HA 0.387 4.508 4.120 0.001 0.000 0.310 172 V C 0.604 176.869 176.094 0.286 0.000 1.054 172 V CA -0.228 62.259 62.300 0.312 0.000 0.928 172 V CB 1.754 33.641 31.823 0.106 0.000 1.007 172 V HN 0.806 nan 8.190 nan 0.000 0.437 173 H N 4.114 123.281 119.070 0.162 0.000 2.343 173 H HA 0.114 4.671 4.556 0.001 0.000 0.303 173 H C 1.606 176.883 175.328 -0.086 0.000 1.068 173 H CA 2.126 58.076 56.048 -0.163 0.000 1.359 173 H CB 0.314 29.713 29.762 -0.606 0.000 1.402 173 H HN 0.905 nan 8.280 nan 0.000 0.515 174 R N -0.753 119.868 120.500 0.203 0.000 3.884 174 R HA -0.200 4.141 4.340 0.001 0.000 0.464 174 R C -0.227 176.215 176.300 0.237 0.000 0.963 174 R CA 1.381 57.614 56.100 0.222 0.000 1.408 174 R CB -1.378 29.021 30.300 0.164 0.000 2.054 174 R HN 0.363 nan 8.270 nan 0.000 0.522 175 D N -0.230 120.353 120.400 0.304 0.000 2.712 175 D HA 0.153 4.794 4.640 0.001 0.000 0.300 175 D C -0.794 175.517 176.300 0.018 0.000 1.521 175 D CA -0.343 53.760 54.000 0.170 0.000 0.790 175 D CB 0.371 41.215 40.800 0.074 0.000 1.155 175 D HN -0.079 nan 8.370 nan 0.000 0.456 176 L N 2.021 123.131 121.223 -0.188 0.000 2.540 176 L HA 0.217 4.558 4.340 0.001 0.000 0.276 176 L C 0.484 177.068 176.870 -0.478 0.000 1.212 176 L CA 1.001 55.540 54.840 -0.503 0.000 0.893 176 L CB -0.064 41.744 42.059 -0.417 0.000 1.138 176 L HN 0.262 nan 8.230 nan 0.000 0.491 177 K N 1.695 121.713 120.400 -0.637 0.000 2.685 177 K HA 0.592 4.913 4.320 0.001 0.000 0.290 177 K C 0.070 176.324 176.600 -0.577 0.000 1.018 177 K CA -0.279 55.325 56.287 -1.139 0.000 0.860 177 K CB 0.438 32.443 32.500 -0.826 0.000 1.498 177 K HN 0.176 nan 8.250 nan 0.000 0.390 178 A N 0.707 123.294 122.820 -0.388 0.000 2.024 178 A HA -0.157 4.164 4.320 0.001 0.000 0.220 178 A C 1.481 179.106 177.584 0.069 0.000 1.164 178 A CA 1.953 54.014 52.037 0.041 0.000 0.643 178 A CB -0.765 18.448 19.000 0.354 0.000 0.806 178 A HN 0.796 nan 8.150 nan 0.000 0.451 179 E N -0.317 119.862 120.200 -0.035 0.000 2.285 179 E HA -0.037 4.314 4.350 0.001 0.000 0.194 179 E C 1.489 178.052 176.600 -0.062 0.000 0.997 179 E CA 0.795 57.163 56.400 -0.055 0.000 0.845 179 E CB -0.223 29.348 29.700 -0.215 0.000 0.782 179 E HN 0.762 nan 8.360 nan 0.000 0.491 180 N N -0.288 118.345 118.700 -0.113 0.000 2.412 180 N HA 0.079 4.820 4.740 0.001 0.000 0.184 180 N C -0.522 174.938 175.510 -0.084 0.000 1.101 180 N CA -0.068 52.917 53.050 -0.108 0.000 0.881 180 N CB 0.364 38.738 38.487 -0.189 0.000 0.969 180 N HN 0.043 nan 8.380 nan 0.000 0.459 181 L N 2.515 123.701 121.223 -0.062 0.000 2.272 181 L HA 0.381 4.722 4.340 0.001 0.000 0.284 181 L C -0.521 176.346 176.870 -0.005 0.000 1.045 181 L CA -0.306 54.512 54.840 -0.037 0.000 0.842 181 L CB 0.944 42.986 42.059 -0.029 0.000 1.224 181 L HN -0.034 nan 8.230 nan 0.000 0.430 182 L N 4.127 125.343 121.223 -0.011 0.000 2.379 182 L HA 0.557 4.898 4.340 0.001 0.000 0.269 182 L C -0.227 176.622 176.870 -0.036 0.000 1.084 182 L CA -0.684 54.146 54.840 -0.016 0.000 0.802 182 L CB 1.790 43.837 42.059 -0.019 0.000 1.175 182 L HN 0.467 nan 8.230 nan 0.000 0.448 183 L N 1.358 122.547 121.223 -0.056 0.000 2.334 183 L HA 0.350 4.691 4.340 0.001 0.000 0.276 183 L C -0.215 176.603 176.870 -0.086 0.000 1.014 183 L CA -0.817 53.975 54.840 -0.080 0.000 0.815 183 L CB 1.852 43.840 42.059 -0.118 0.000 1.268 183 L HN 0.633 nan 8.230 nan 0.000 0.428 184 D N 1.972 122.332 120.400 -0.067 0.000 2.469 184 D HA 0.220 4.861 4.640 0.001 0.000 0.278 184 D C 1.034 177.305 176.300 -0.047 0.000 1.231 184 D CA -0.142 53.824 54.000 -0.056 0.000 1.075 184 D CB 0.751 41.550 40.800 -0.001 0.000 1.121 184 D HN 0.468 nan 8.370 nan 0.000 0.571 185 A N -0.792 122.018 122.820 -0.015 0.000 2.070 185 A HA -0.119 4.202 4.320 0.001 0.000 0.220 185 A C 0.871 178.451 177.584 -0.007 0.000 1.159 185 A CA 1.382 53.420 52.037 0.001 0.000 0.656 185 A CB -0.518 18.502 19.000 0.033 0.000 0.800 185 A HN 0.586 nan 8.150 nan 0.000 0.453 186 D N -0.720 119.671 120.400 -0.016 0.000 2.670 186 D HA 0.249 4.890 4.640 0.001 0.000 0.255 186 D C 0.113 176.382 176.300 -0.052 0.000 1.286 186 D CA -0.191 53.793 54.000 -0.026 0.000 0.830 186 D CB 0.322 41.113 40.800 -0.015 0.000 1.065 186 D HN 0.207 nan 8.370 nan 0.000 0.486 187 M N 0.262 119.815 119.600 -0.079 0.000 2.762 187 M HA -0.196 4.285 4.480 0.001 0.000 0.190 187 M C -0.519 175.723 176.300 -0.097 0.000 0.586 187 M CA 0.776 56.000 55.300 -0.126 0.000 0.620 187 M CB -2.014 30.489 32.600 -0.162 0.000 2.269 187 M HN 0.141 nan 8.290 nan 0.000 0.563 188 N N 1.065 119.728 118.700 -0.061 0.000 2.530 188 N HA 0.381 5.122 4.740 0.001 0.000 0.277 188 N C 0.328 175.814 175.510 -0.040 0.000 1.168 188 N CA -0.391 52.633 53.050 -0.042 0.000 0.979 188 N CB 1.094 39.566 38.487 -0.025 0.000 1.141 188 N HN 0.226 nan 8.380 nan 0.000 0.459 189 I N 1.835 122.387 120.570 -0.030 0.000 2.556 189 I HA -0.001 4.169 4.170 0.001 0.000 0.284 189 I C 0.515 176.629 176.117 -0.005 0.000 1.114 189 I CA 0.319 61.605 61.300 -0.023 0.000 1.418 189 I CB 0.118 38.107 38.000 -0.019 0.000 1.394 189 I HN 0.138 nan 8.210 nan 0.000 0.552 190 K N 7.791 128.190 120.400 -0.002 0.000 2.575 190 K HA 0.469 4.790 4.320 0.001 0.000 0.236 190 K C -0.462 176.154 176.600 0.028 0.000 0.976 190 K CA -0.568 55.732 56.287 0.021 0.000 0.985 190 K CB 1.533 34.047 32.500 0.023 0.000 1.198 190 K HN 0.461 nan 8.250 nan 0.000 0.464 191 I N 2.430 123.029 120.570 0.049 0.000 2.587 191 I HA 0.020 4.191 4.170 0.001 0.000 0.284 191 I C 0.811 177.006 176.117 0.129 0.000 1.134 191 I CA 0.067 61.408 61.300 0.068 0.000 1.410 191 I CB 0.738 38.813 38.000 0.126 0.000 1.392 191 I HN 0.482 nan 8.210 nan 0.000 0.545 192 A N 4.266 127.133 122.820 0.078 0.000 2.256 192 A HA 0.504 4.824 4.320 0.001 0.000 0.318 192 A C 0.298 177.955 177.584 0.121 0.000 1.103 192 A CA -0.404 51.688 52.037 0.092 0.000 0.860 192 A CB 0.512 19.535 19.000 0.038 0.000 1.182 192 A HN 0.822 nan 8.150 nan 0.000 0.501 193 D N -1.561 118.878 120.400 0.064 0.000 2.981 193 D HA -0.180 4.460 4.640 0.001 0.000 0.223 193 D C 0.164 176.358 176.300 -0.176 0.000 1.151 193 D CA 1.391 55.355 54.000 -0.059 0.000 0.827 193 D CB -1.812 38.928 40.800 -0.100 0.000 1.101 193 D HN 0.495 nan 8.370 nan 0.000 0.426 194 F N 0.091 120.006 119.950 -0.058 0.000 2.234 194 F HA 0.114 4.642 4.527 0.001 0.000 0.296 194 F C 2.282 177.998 175.800 -0.141 0.000 1.089 194 F CA 1.588 59.518 58.000 -0.116 0.000 1.343 194 F CB 0.284 39.322 39.000 0.063 0.000 1.040 194 F HN 0.180 nan 8.300 nan 0.000 0.498 195 G N -0.885 108.024 108.800 0.181 0.000 2.598 195 G HA2 0.016 3.977 3.960 0.001 0.000 0.225 195 G HA3 0.016 3.977 3.960 0.001 0.000 0.225 195 G C -0.345 174.614 174.900 0.099 0.000 1.631 195 G CA -0.149 45.026 45.100 0.125 0.000 0.821 195 G HN 0.098 nan 8.290 nan 0.000 0.610 196 F N 1.679 121.634 119.950 0.010 0.000 2.382 196 F HA 0.683 5.210 4.527 0.001 0.000 0.331 196 F C 0.122 175.922 175.800 -0.000 0.000 1.121 196 F CA -0.964 57.052 58.000 0.027 0.000 1.183 196 F CB 1.912 40.934 39.000 0.038 0.000 1.207 196 F HN 0.160 nan 8.300 nan 0.000 0.555 197 S N 3.221 118.285 115.700 -1.061 0.000 2.454 197 S HA 0.349 4.820 4.470 0.001 0.000 0.306 197 S C -0.244 173.795 174.600 -0.934 0.000 1.100 197 S CA -0.759 56.995 58.200 -0.743 0.000 1.087 197 S CB 0.634 63.564 63.200 -0.450 0.000 1.019 197 S HN 0.763 nan 8.310 nan 0.000 0.480 198 N N 2.865 121.296 118.700 -0.448 0.000 2.346 198 N HA 0.201 4.942 4.740 0.001 0.000 0.225 198 N C 0.696 176.096 175.510 -0.185 0.000 1.144 198 N CA -0.079 52.828 53.050 -0.239 0.000 0.837 198 N CB 0.409 38.877 38.487 -0.032 0.000 1.069 198 N HN 0.710 nan 8.380 nan 0.000 0.487 199 E N -0.417 119.638 120.200 -0.242 0.000 2.500 199 E HA 0.094 4.445 4.350 0.001 0.000 0.217 199 E C -0.743 175.728 176.600 -0.214 0.000 0.848 199 E CA -0.157 56.127 56.400 -0.193 0.000 1.217 199 E CB 0.586 30.177 29.700 -0.182 0.000 1.217 199 E HN 0.222 nan 8.360 nan 0.000 0.573 200 F N 1.485 121.161 119.950 -0.458 0.000 2.426 200 F HA 0.428 4.956 4.527 0.002 0.000 0.348 200 F C -0.278 175.176 175.800 -0.576 0.000 1.124 200 F CA -0.468 57.221 58.000 -0.518 0.000 1.008 200 F CB 1.757 40.416 39.000 -0.568 0.000 1.139 200 F HN -0.309 nan 8.300 nan 0.000 0.452 201 T N 5.239 119.134 114.554 -1.099 0.000 2.909 201 T HA 0.319 4.670 4.350 0.001 0.000 0.286 201 T C 0.123 173.850 174.700 -1.621 0.000 1.002 201 T CA -0.411 61.048 62.100 -1.067 0.000 1.074 201 T CB 0.387 68.987 68.868 -0.448 0.000 0.984 201 T HN 0.458 nan 8.240 nan 0.000 0.495 202 F N 3.389 122.815 119.950 -0.873 0.000 2.798 202 F HA 0.340 4.868 4.527 0.001 0.000 0.324 202 F C 1.866 177.574 175.800 -0.153 0.000 1.210 202 F CA 0.315 57.986 58.000 -0.547 0.000 1.379 202 F CB -0.637 38.280 39.000 -0.137 0.000 1.368 202 F HN 0.935 nan 8.300 nan 0.000 0.565 203 G N -0.421 108.335 108.800 -0.072 0.000 2.213 203 G HA2 -0.342 3.619 3.960 0.001 0.000 0.236 203 G HA3 -0.342 3.619 3.960 0.001 0.000 0.236 203 G C 1.369 176.281 174.900 0.020 0.000 0.991 203 G CA 0.334 45.478 45.100 0.072 0.000 0.629 203 G HN 0.403 nan 8.290 nan 0.000 0.517 204 N N 0.878 119.560 118.700 -0.029 0.000 2.047 204 N HA -0.016 4.724 4.740 0.001 0.000 0.193 204 N C 1.492 176.987 175.510 -0.026 0.000 1.055 204 N CA 1.300 54.339 53.050 -0.018 0.000 0.847 204 N CB -0.225 38.248 38.487 -0.024 0.000 1.038 204 N HN 0.422 nan 8.380 nan 0.000 0.427 205 K N 1.128 121.491 120.400 -0.062 0.000 2.863 205 K HA 0.304 4.624 4.320 0.001 0.000 0.304 205 K C 0.562 177.148 176.600 -0.023 0.000 1.015 205 K CA -0.247 56.012 56.287 -0.046 0.000 1.093 205 K CB -0.196 32.262 32.500 -0.071 0.000 1.345 205 K HN 0.071 nan 8.250 nan 0.000 0.500 206 L N 2.639 123.853 121.223 -0.014 0.000 2.603 206 L HA 0.167 4.508 4.340 0.001 0.000 0.242 206 L C -0.526 176.360 176.870 0.028 0.000 1.169 206 L CA -0.589 54.266 54.840 0.025 0.000 1.029 206 L CB 0.258 42.334 42.059 0.028 0.000 1.361 206 L HN 0.240 nan 8.230 nan 0.000 0.439 207 D N 1.859 122.264 120.400 0.010 0.000 2.531 207 D HA -0.062 4.579 4.640 0.001 0.000 0.239 207 D C 0.907 177.273 176.300 0.111 0.000 1.144 207 D CA 0.543 54.492 54.000 -0.084 0.000 0.869 207 D CB 1.404 41.996 40.800 -0.346 0.000 1.160 207 D HN 0.497 nan 8.370 nan 0.000 0.484 208 E N 1.128 121.366 120.200 0.064 0.000 2.385 208 E HA -0.036 4.315 4.350 0.001 0.000 0.194 208 E C 0.141 176.958 176.600 0.362 0.000 1.013 208 E CA -0.177 56.335 56.400 0.187 0.000 0.866 208 E CB -0.063 29.682 29.700 0.074 0.000 0.832 208 E HN 0.484 nan 8.360 nan 0.000 0.500 209 F N -0.268 119.670 119.950 -0.019 0.000 3.067 209 F HA -0.270 4.258 4.527 0.001 0.000 0.279 209 F C 0.161 175.945 175.800 -0.026 0.000 0.945 209 F CA -0.407 57.579 58.000 -0.024 0.000 0.948 209 F CB -2.527 36.462 39.000 -0.018 0.000 0.898 209 F HN 0.071 nan 8.300 nan 0.000 0.746 210 C N 1.529 120.867 119.300 0.064 0.000 2.596 210 C HA 0.345 4.806 4.460 0.001 0.000 0.414 210 C C 1.940 176.923 174.990 -0.011 0.000 1.396 210 C CA 0.908 59.929 59.018 0.004 0.000 1.698 210 C CB 0.118 27.808 27.740 -0.083 0.000 2.572 210 C HN 1.216 nan 8.230 nan 0.000 0.604 211 G N 3.178 111.999 108.800 0.035 0.000 2.245 211 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 211 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 211 G C 1.179 176.241 174.900 0.271 0.000 0.985 211 G CA 0.719 45.893 45.100 0.123 0.000 0.625 211 G HN 0.702 nan 8.290 nan 0.000 0.536 212 S N 1.506 117.326 115.700 0.198 0.000 2.368 212 S HA -0.001 4.470 4.470 0.001 0.000 0.224 212 S C 0.247 175.016 174.600 0.282 0.000 1.029 212 S CA 1.805 60.143 58.200 0.231 0.000 0.988 212 S CB -0.665 62.645 63.200 0.183 0.000 0.838 212 S HN 0.536 nan 8.310 nan 0.000 0.462 213 P HA -0.028 nan 4.420 nan 0.000 0.215 213 P C -1.592 175.869 177.300 0.268 0.000 1.153 213 P CA 1.407 64.640 63.100 0.221 0.000 0.853 213 P CB -1.066 30.744 31.700 0.183 0.000 0.788 214 P HA -0.120 nan 4.420 nan 0.000 0.225 214 P C 0.685 178.011 177.300 0.044 0.000 1.148 214 P CA 1.287 64.438 63.100 0.086 0.000 0.779 214 P CB -0.522 31.124 31.700 -0.090 0.000 0.780 215 Y N -0.975 119.476 120.300 0.251 0.000 2.478 215 Y HA 0.364 4.915 4.550 0.001 0.000 0.261 215 Y C 1.415 177.549 175.900 0.390 0.000 1.127 215 Y CA -0.484 57.784 58.100 0.281 0.000 1.288 215 Y CB -0.636 37.929 38.460 0.175 0.000 1.084 215 Y HN -0.191 nan 8.280 nan 0.000 0.530 216 A N 1.423 124.494 122.820 0.417 0.000 2.520 216 A HA 0.504 4.825 4.320 0.001 0.000 0.245 216 A C 0.668 178.337 177.584 0.142 0.000 1.072 216 A CA -0.028 52.164 52.037 0.259 0.000 0.761 216 A CB -0.300 18.676 19.000 -0.040 0.000 1.004 216 A HN 0.341 nan 8.150 nan 0.000 0.499 217 A N 4.358 127.173 122.820 -0.008 0.000 2.425 217 A HA 0.519 4.840 4.320 0.001 0.000 0.242 217 A C -1.114 176.156 177.584 -0.523 0.000 1.077 217 A CA -0.979 50.605 52.037 -0.755 0.000 0.781 217 A CB -0.296 18.414 19.000 -0.483 0.000 1.020 217 A HN 0.619 nan 8.150 nan 0.000 0.494 218 P HA -0.195 nan 4.420 nan 0.000 0.216 218 P C 0.863 178.075 177.300 -0.147 0.000 1.153 218 P CA 1.781 64.677 63.100 -0.339 0.000 0.858 218 P CB 0.048 31.486 31.700 -0.437 0.000 0.789 219 E N -0.484 119.619 120.200 -0.162 0.000 2.108 219 E HA -0.235 4.116 4.350 0.001 0.000 0.203 219 E C 1.880 178.454 176.600 -0.044 0.000 1.022 219 E CA 1.077 57.445 56.400 -0.053 0.000 0.823 219 E CB -1.378 28.313 29.700 -0.015 0.000 0.744 219 E HN 0.130 nan 8.360 nan 0.000 0.456 220 L N -0.194 120.961 121.223 -0.113 0.000 2.021 220 L HA -0.211 4.130 4.340 0.001 0.000 0.215 220 L C 1.673 178.293 176.870 -0.418 0.000 1.074 220 L CA 1.818 56.381 54.840 -0.461 0.000 0.760 220 L CB -0.320 41.155 42.059 -0.974 0.000 0.889 220 L HN 0.104 nan 8.230 nan 0.000 0.433 221 F N -1.276 118.607 119.950 -0.110 0.000 2.797 221 F HA 0.131 4.658 4.527 0.001 0.000 0.302 221 F C 2.082 177.830 175.800 -0.086 0.000 1.130 221 F CA 0.302 58.239 58.000 -0.106 0.000 1.387 221 F CB -0.297 38.634 39.000 -0.116 0.000 1.107 221 F HN 0.221 nan 8.300 nan 0.000 0.577 222 Q N -0.631 119.200 119.800 0.052 0.000 2.217 222 Q HA 0.263 4.604 4.340 0.001 0.000 0.217 222 Q C 1.481 177.479 176.000 -0.003 0.000 0.844 222 Q CA 0.393 56.209 55.803 0.022 0.000 0.957 222 Q CB 0.884 29.623 28.738 0.003 0.000 1.127 222 Q HN 0.377 nan 8.270 nan 0.000 0.503 223 G N 1.913 110.700 108.800 -0.021 0.000 2.153 223 G HA2 -0.261 3.700 3.960 0.001 0.000 0.252 223 G HA3 -0.261 3.700 3.960 0.001 0.000 0.252 223 G C 0.074 174.962 174.900 -0.020 0.000 0.994 223 G CA 0.294 45.378 45.100 -0.028 0.000 0.698 223 G HN 0.114 nan 8.290 nan 0.000 0.521 224 K N -0.150 120.241 120.400 -0.014 0.000 2.148 224 K HA 0.444 4.765 4.320 0.001 0.000 0.239 224 K C 0.546 177.155 176.600 0.015 0.000 1.018 224 K CA -0.805 55.478 56.287 -0.006 0.000 0.923 224 K CB 0.666 33.157 32.500 -0.013 0.000 1.117 224 K HN -0.010 nan 8.250 nan 0.000 0.477 225 K N 1.291 121.698 120.400 0.011 0.000 2.448 225 K HA -0.034 4.287 4.320 0.001 0.000 0.278 225 K C -0.143 176.490 176.600 0.056 0.000 1.009 225 K CA 0.420 56.723 56.287 0.027 0.000 0.995 225 K CB 0.022 32.524 32.500 0.003 0.000 0.917 225 K HN 0.579 nan 8.250 nan 0.000 0.481 226 Y N 2.412 122.673 120.300 -0.064 0.000 2.631 226 Y HA 0.088 4.639 4.550 0.002 0.000 0.361 226 Y C 0.262 176.137 175.900 -0.041 0.000 0.941 226 Y CA -0.015 58.045 58.100 -0.067 0.000 1.327 226 Y CB 0.271 38.675 38.460 -0.093 0.000 1.299 226 Y HN 0.614 nan 8.280 nan 0.000 0.578 227 D N -0.286 120.082 120.400 -0.054 0.000 2.597 227 D HA 0.124 4.765 4.640 0.001 0.000 0.261 227 D C 1.256 177.516 176.300 -0.067 0.000 1.023 227 D CA 0.546 54.529 54.000 -0.027 0.000 0.927 227 D CB 0.093 40.890 40.800 -0.004 0.000 1.168 227 D HN 0.460 nan 8.370 nan 0.000 0.491 228 G N 1.781 110.522 108.800 -0.099 0.000 2.636 228 G HA2 0.179 4.140 3.960 0.001 0.000 0.246 228 G HA3 0.179 4.140 3.960 0.001 0.000 0.246 228 G C -1.546 173.254 174.900 -0.167 0.000 1.216 228 G CA -0.704 44.332 45.100 -0.106 0.000 0.854 228 G HN -0.048 nan 8.290 nan 0.000 0.572 229 P HA -0.119 nan 4.420 nan 0.000 0.223 229 P C 1.485 178.699 177.300 -0.144 0.000 1.144 229 P CA 1.105 63.926 63.100 -0.465 0.000 0.783 229 P CB 0.182 31.360 31.700 -0.870 0.000 0.771 230 E N 0.301 120.451 120.200 -0.083 0.000 2.160 230 E HA -0.111 4.239 4.350 0.001 0.000 0.195 230 E C 1.961 178.577 176.600 0.026 0.000 0.991 230 E CA 0.874 57.280 56.400 0.009 0.000 0.810 230 E CB -1.669 28.029 29.700 -0.004 0.000 0.742 230 E HN 0.091 nan 8.360 nan 0.000 0.466 231 V N 2.610 122.451 119.914 -0.122 0.000 2.252 231 V HA -0.277 3.844 4.120 0.001 0.000 0.249 231 V C 1.981 178.111 176.094 0.060 0.000 1.056 231 V CA 2.491 64.660 62.300 -0.219 0.000 1.022 231 V CB -0.554 30.898 31.823 -0.618 0.000 0.641 231 V HN 0.188 nan 8.190 nan 0.000 0.445 232 D N -0.354 120.120 120.400 0.124 0.000 2.117 232 D HA -0.127 4.514 4.640 0.001 0.000 0.197 232 D C 2.153 178.628 176.300 0.291 0.000 0.987 232 D CA 1.409 55.548 54.000 0.232 0.000 0.829 232 D CB -0.445 40.571 40.800 0.360 0.000 0.961 232 D HN 0.340 nan 8.370 nan 0.000 0.460 233 V N 1.166 121.283 119.914 0.338 0.000 2.324 233 V HA -0.241 3.880 4.120 0.001 0.000 0.250 233 V C 2.219 178.623 176.094 0.516 0.000 1.060 233 V CA 1.591 64.151 62.300 0.435 0.000 1.042 233 V CB -0.625 31.391 31.823 0.321 0.000 0.650 233 V HN 0.404 nan 8.190 nan 0.000 0.450 234 W N 1.134 122.572 121.300 0.229 0.000 2.333 234 W HA -0.217 4.443 4.660 0.001 0.000 0.316 234 W C 2.552 179.180 176.519 0.181 0.000 1.215 234 W CA 2.183 59.650 57.345 0.204 0.000 1.278 234 W CB -0.478 29.057 29.460 0.125 0.000 1.154 234 W HN 0.334 nan 8.180 nan 0.000 0.486 235 S N 1.459 117.396 115.700 0.395 0.000 2.382 235 S HA -0.191 4.280 4.470 0.001 0.000 0.228 235 S C 1.969 176.637 174.600 0.114 0.000 1.027 235 S CA 1.534 59.915 58.200 0.301 0.000 0.991 235 S CB -0.663 62.723 63.200 0.310 0.000 0.823 235 S HN 0.262 nan 8.310 nan 0.000 0.469 236 L N 0.997 122.246 121.223 0.043 0.000 2.042 236 L HA -0.128 4.213 4.340 0.001 0.000 0.210 236 L C 2.788 179.400 176.870 -0.430 0.000 1.076 236 L CA 1.290 56.063 54.840 -0.112 0.000 0.749 236 L CB -1.240 40.776 42.059 -0.072 0.000 0.893 236 L HN 0.432 nan 8.230 nan 0.000 0.432 237 G N -0.325 108.088 108.800 -0.646 0.000 2.476 237 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 237 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 237 G C 1.552 176.178 174.900 -0.457 0.000 1.164 237 G CA 1.176 45.889 45.100 -0.645 0.000 0.768 237 G HN 0.234 nan 8.290 nan 0.000 0.560 238 V N 0.956 120.666 119.914 -0.340 0.000 2.407 238 V HA -0.135 3.986 4.120 0.001 0.000 0.248 238 V C 2.765 178.827 176.094 -0.054 0.000 1.055 238 V CA 1.500 63.659 62.300 -0.235 0.000 1.049 238 V CB -0.386 31.364 31.823 -0.122 0.000 0.662 238 V HN 0.392 nan 8.190 nan 0.000 0.455 239 I N -0.442 120.183 120.570 0.091 0.000 2.179 239 I HA -0.248 3.923 4.170 0.001 0.000 0.242 239 I C 2.416 178.508 176.117 -0.042 0.000 1.088 239 I CA 1.491 62.891 61.300 0.167 0.000 1.357 239 I CB -0.358 37.743 38.000 0.169 0.000 1.051 239 I HN 0.325 nan 8.210 nan 0.000 0.409 240 L N 0.307 121.353 121.223 -0.295 0.000 1.989 240 L HA -0.307 4.034 4.340 0.001 0.000 0.211 240 L C 2.493 179.108 176.870 -0.425 0.000 1.071 240 L CA 2.024 56.450 54.840 -0.690 0.000 0.749 240 L CB -1.162 40.148 42.059 -1.248 0.000 0.890 240 L HN 0.232 nan 8.230 nan 0.000 0.431 241 Y N 0.668 120.692 120.300 -0.459 0.000 2.139 241 Y HA -0.379 4.172 4.550 0.001 0.000 0.282 241 Y C 2.812 178.567 175.900 -0.241 0.000 1.179 241 Y CA 2.994 60.867 58.100 -0.378 0.000 1.161 241 Y CB -0.762 37.414 38.460 -0.473 0.000 0.970 241 Y HN 0.563 nan 8.280 nan 0.000 0.511 242 T N -1.936 112.630 114.554 0.020 0.000 2.867 242 T HA -0.176 4.175 4.350 0.001 0.000 0.268 242 T C 1.992 176.674 174.700 -0.029 0.000 1.057 242 T CA 1.490 63.611 62.100 0.035 0.000 1.136 242 T CB -0.841 68.101 68.868 0.124 0.000 0.874 242 T HN 0.416 nan 8.240 nan 0.000 0.466 243 L N 1.417 122.606 121.223 -0.058 0.000 2.042 243 L HA -0.010 4.331 4.340 0.001 0.000 0.210 243 L C 2.933 179.758 176.870 -0.075 0.000 1.076 243 L CA 1.660 56.476 54.840 -0.040 0.000 0.749 243 L CB -0.631 41.403 42.059 -0.042 0.000 0.893 243 L HN 0.404 nan 8.230 nan 0.000 0.432 244 V N -3.921 115.891 119.914 -0.169 0.000 3.649 244 V HA 0.072 4.193 4.120 0.001 0.000 0.275 244 V C 1.790 177.803 176.094 -0.135 0.000 1.281 244 V CA 1.097 63.311 62.300 -0.144 0.000 1.143 244 V CB 0.434 32.161 31.823 -0.160 0.000 0.892 244 V HN 0.473 nan 8.190 nan 0.000 0.441 245 S N -1.264 114.318 115.700 -0.197 0.000 2.593 245 S HA 0.428 4.899 4.470 0.001 0.000 0.235 245 S C 1.780 176.347 174.600 -0.056 0.000 1.059 245 S CA 0.897 59.025 58.200 -0.120 0.000 0.953 245 S CB 0.608 63.554 63.200 -0.422 0.000 0.897 245 S HN 1.794 nan 8.310 nan 0.000 0.507 246 G N 1.423 110.187 108.800 -0.061 0.000 2.148 246 G HA2 -0.218 3.742 3.960 0.001 0.000 0.254 246 G HA3 -0.218 3.742 3.960 0.001 0.000 0.254 246 G C 0.116 175.018 174.900 0.003 0.000 0.981 246 G CA 0.559 45.641 45.100 -0.030 0.000 0.670 246 G HN 1.767 nan 8.290 nan 0.000 0.528 247 S N -1.310 114.414 115.700 0.040 0.000 2.607 247 S HA 0.786 5.257 4.470 0.001 0.000 0.273 247 S C -0.363 174.328 174.600 0.151 0.000 1.148 247 S CA -1.116 57.135 58.200 0.085 0.000 0.833 247 S CB 1.927 65.180 63.200 0.088 0.000 1.130 247 S HN 0.772 nan 8.310 nan 0.000 0.470 248 L N 1.830 123.087 121.223 0.056 0.000 2.397 248 L HA 0.378 4.719 4.340 0.001 0.000 0.271 248 L C -1.214 175.484 176.870 -0.287 0.000 1.148 248 L CA -1.893 52.897 54.840 -0.085 0.000 0.825 248 L CB 0.494 42.492 42.059 -0.101 0.000 1.117 248 L HN 0.608 nan 8.230 nan 0.000 0.456 249 P HA -0.041 nan 4.420 nan 0.000 0.227 249 P C -0.224 176.408 177.300 -1.115 0.000 1.161 249 P CA 0.944 63.153 63.100 -1.485 0.000 0.788 249 P CB 0.247 30.553 31.700 -2.323 0.000 0.822 250 F N 0.207 120.018 119.950 -0.231 0.000 2.496 250 F HA 0.474 5.002 4.527 0.001 0.000 0.341 250 F C 0.436 176.194 175.800 -0.071 0.000 1.134 250 F CA -1.002 56.940 58.000 -0.096 0.000 0.968 250 F CB 1.053 40.038 39.000 -0.025 0.000 1.205 250 F HN -0.257 nan 8.300 nan 0.000 0.436 251 D N 0.773 121.225 120.400 0.086 0.000 2.712 251 D HA 0.850 5.491 4.640 0.001 0.000 0.252 251 D C -0.214 176.112 176.300 0.043 0.000 1.123 251 D CA -0.349 53.681 54.000 0.050 0.000 1.109 251 D CB 2.315 43.130 40.800 0.025 0.000 1.313 251 D HN 0.761 nan 8.370 nan 0.000 0.629 252 G N -0.251 108.566 108.800 0.029 0.000 2.329 252 G HA2 0.005 3.966 3.960 0.001 0.000 0.308 252 G HA3 0.005 3.966 3.960 0.001 0.000 0.308 252 G C -0.351 174.558 174.900 0.014 0.000 1.587 252 G CA -0.187 44.922 45.100 0.015 0.000 0.978 252 G HN 0.366 nan 8.290 nan 0.000 0.685 253 Q N -0.435 119.370 119.800 0.008 0.000 2.432 253 Q HA 0.125 4.466 4.340 0.001 0.000 0.205 253 Q C 0.895 176.899 176.000 0.007 0.000 0.945 253 Q CA 1.582 57.391 55.803 0.010 0.000 0.924 253 Q CB -0.042 28.700 28.738 0.007 0.000 1.016 253 Q HN 0.749 nan 8.270 nan 0.000 0.503 254 N N -3.405 115.293 118.700 -0.003 0.000 3.116 254 N HA 0.097 4.838 4.740 0.001 0.000 0.244 254 N C -0.240 175.255 175.510 -0.024 0.000 1.485 254 N CA -0.678 52.368 53.050 -0.007 0.000 0.884 254 N CB 0.023 38.503 38.487 -0.012 0.000 1.415 254 N HN -0.107 nan 8.380 nan 0.000 0.524 255 L N -0.983 120.226 121.223 -0.024 0.000 2.265 255 L HA -0.099 4.241 4.340 0.001 0.000 0.215 255 L C 2.229 179.027 176.870 -0.119 0.000 1.117 255 L CA 1.511 56.322 54.840 -0.048 0.000 0.782 255 L CB -0.502 41.554 42.059 -0.004 0.000 0.914 255 L HN 0.744 nan 8.230 nan 0.000 0.441 256 K N 0.635 120.982 120.400 -0.090 0.000 2.044 256 K HA -0.132 4.189 4.320 0.001 0.000 0.204 256 K C 1.755 178.282 176.600 -0.121 0.000 1.049 256 K CA 1.253 57.474 56.287 -0.110 0.000 0.945 256 K CB -0.159 32.300 32.500 -0.069 0.000 0.724 256 K HN 0.223 nan 8.250 nan 0.000 0.440 257 E N 0.500 120.652 120.200 -0.081 0.000 2.110 257 E HA -0.186 4.165 4.350 0.001 0.000 0.193 257 E C 1.979 178.529 176.600 -0.084 0.000 0.988 257 E CA 1.232 57.593 56.400 -0.065 0.000 0.804 257 E CB -0.259 29.422 29.700 -0.032 0.000 0.745 257 E HN 0.277 nan 8.360 nan 0.000 0.458 258 L N 1.590 122.751 121.223 -0.104 0.000 1.976 258 L HA -0.179 4.162 4.340 0.001 0.000 0.209 258 L C 2.482 179.193 176.870 -0.265 0.000 1.071 258 L CA 1.839 56.609 54.840 -0.116 0.000 0.746 258 L CB -0.431 41.579 42.059 -0.081 0.000 0.890 258 L HN -0.080 nan 8.230 nan 0.000 0.432 259 R N -0.421 119.781 120.500 -0.497 0.000 2.133 259 R HA -0.269 4.072 4.340 0.001 0.000 0.247 259 R C 2.324 178.371 176.300 -0.421 0.000 1.151 259 R CA 2.100 57.710 56.100 -0.816 0.000 0.971 259 R CB -0.439 29.319 30.300 -0.903 0.000 0.866 259 R HN 0.677 nan 8.270 nan 0.000 0.447 260 E N -0.098 119.952 120.200 -0.251 0.000 2.051 260 E HA -0.214 4.137 4.350 0.001 0.000 0.192 260 E C 2.004 178.545 176.600 -0.099 0.000 0.991 260 E CA 1.106 57.420 56.400 -0.143 0.000 0.799 260 E CB 0.097 29.743 29.700 -0.091 0.000 0.748 260 E HN 0.309 nan 8.360 nan 0.000 0.449 261 R N 0.249 120.712 120.500 -0.063 0.000 2.066 261 R HA -0.097 4.244 4.340 0.001 0.000 0.232 261 R C 2.515 178.779 176.300 -0.061 0.000 1.131 261 R CA 1.088 57.217 56.100 0.048 0.000 0.955 261 R CB -0.975 29.430 30.300 0.174 0.000 0.851 261 R HN 0.186 nan 8.270 nan 0.000 0.432 262 V N 2.259 122.010 119.914 -0.271 0.000 2.252 262 V HA -0.250 3.871 4.120 0.001 0.000 0.249 262 V C 2.579 178.481 176.094 -0.321 0.000 1.056 262 V CA 1.824 63.801 62.300 -0.538 0.000 1.022 262 V CB -0.573 31.042 31.823 -0.346 0.000 0.641 262 V HN 0.228 nan 8.190 nan 0.000 0.445 263 L N -0.590 120.509 121.223 -0.207 0.000 2.141 263 L HA -0.143 4.198 4.340 0.001 0.000 0.209 263 L C 2.688 179.525 176.870 -0.055 0.000 1.094 263 L CA 1.489 56.255 54.840 -0.123 0.000 0.763 263 L CB -0.617 41.380 42.059 -0.103 0.000 0.908 263 L HN 0.269 nan 8.230 nan 0.000 0.437 264 R N 0.645 121.128 120.500 -0.029 0.000 2.189 264 R HA -0.078 4.263 4.340 0.001 0.000 0.218 264 R C 1.382 177.742 176.300 0.099 0.000 1.074 264 R CA 0.830 56.948 56.100 0.030 0.000 0.991 264 R CB -0.064 30.258 30.300 0.037 0.000 0.883 264 R HN 0.434 nan 8.270 nan 0.000 0.457 265 G N 1.445 110.332 108.800 0.145 0.000 2.168 265 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 265 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 265 G C -0.380 174.804 174.900 0.473 0.000 0.997 265 G CA 0.539 45.848 45.100 0.349 0.000 0.708 265 G HN 0.211 nan 8.290 nan 0.000 0.520 266 K N -0.334 120.293 120.400 0.379 0.000 2.156 266 K HA 0.721 5.042 4.320 0.001 0.000 0.254 266 K C -0.254 176.454 176.600 0.181 0.000 0.950 266 K CA -0.684 55.682 56.287 0.131 0.000 0.849 266 K CB 1.751 34.264 32.500 0.022 0.000 1.100 266 K HN 0.627 nan 8.250 nan 0.000 0.434 267 Y N -2.014 118.247 120.300 -0.064 0.000 2.552 267 Y HA 0.447 4.998 4.550 0.001 0.000 0.337 267 Y C -0.489 175.326 175.900 -0.143 0.000 1.094 267 Y CA -1.564 56.370 58.100 -0.277 0.000 1.028 267 Y CB 0.886 38.919 38.460 -0.712 0.000 1.321 267 Y HN 0.527 nan 8.280 nan 0.000 0.456 268 R N 3.858 124.375 120.500 0.028 0.000 2.390 268 R HA 0.580 4.921 4.340 0.001 0.000 0.291 268 R C -0.381 176.001 176.300 0.137 0.000 1.070 268 R CA -0.649 55.472 56.100 0.035 0.000 1.014 268 R CB 1.117 31.430 30.300 0.021 0.000 1.007 268 R HN 0.820 nan 8.270 nan 0.000 0.466 269 I N 0.723 121.308 120.570 0.024 0.000 2.301 269 I HA 0.390 4.560 4.170 0.001 0.000 0.292 269 I C -2.421 173.594 176.117 -0.171 0.000 1.046 269 I CA -3.117 58.160 61.300 -0.039 0.000 1.282 269 I CB 0.121 38.092 38.000 -0.048 0.000 1.409 269 I HN 0.522 nan 8.210 nan 0.000 0.484 270 P HA 0.094 nan 4.420 nan 0.000 0.267 270 P C 0.858 177.796 177.300 -0.603 0.000 1.200 270 P CA -0.113 62.583 63.100 -0.674 0.000 0.772 270 P CB 0.257 30.988 31.700 -1.614 0.000 0.855 271 F N 1.483 121.239 119.950 -0.324 0.000 2.115 271 F HA -0.296 4.232 4.527 0.001 0.000 0.300 271 F C 2.001 177.741 175.800 -0.100 0.000 1.092 271 F CA 1.133 59.042 58.000 -0.150 0.000 1.245 271 F CB -1.972 36.997 39.000 -0.051 0.000 0.995 271 F HN 0.364 nan 8.300 nan 0.000 0.481 272 Y N 0.597 120.339 120.300 -0.930 0.000 2.314 272 Y HA 0.099 4.650 4.550 0.001 0.000 0.293 272 Y C 1.574 177.302 175.900 -0.287 0.000 1.129 272 Y CA -0.634 57.112 58.100 -0.590 0.000 1.201 272 Y CB -1.414 36.546 38.460 -0.834 0.000 0.999 272 Y HN 0.221 nan 8.280 nan 0.000 0.541 273 M N 2.966 122.403 119.600 -0.272 0.000 2.290 273 M HA 0.031 4.512 4.480 0.001 0.000 0.356 273 M C 0.622 176.885 176.300 -0.063 0.000 1.448 273 M CA 0.432 55.656 55.300 -0.126 0.000 0.993 273 M CB 0.352 32.774 32.600 -0.297 0.000 1.934 273 M HN 0.529 nan 8.290 nan 0.000 0.461 274 S N 3.543 119.248 115.700 0.009 0.000 2.584 274 S HA 0.074 4.545 4.470 0.001 0.000 0.270 274 S C 0.872 175.475 174.600 0.004 0.000 1.346 274 S CA 0.036 58.262 58.200 0.043 0.000 1.018 274 S CB 1.051 64.330 63.200 0.131 0.000 0.899 274 S HN 0.825 nan 8.310 nan 0.000 0.542 275 T N 1.310 115.882 114.554 0.030 0.000 2.867 275 T HA -0.075 4.276 4.350 0.001 0.000 0.268 275 T C 1.113 175.826 174.700 0.023 0.000 1.057 275 T CA 1.539 63.650 62.100 0.019 0.000 1.136 275 T CB -0.516 68.372 68.868 0.034 0.000 0.874 275 T HN 0.661 nan 8.240 nan 0.000 0.466 276 D N 0.132 120.578 120.400 0.077 0.000 2.183 276 D HA -0.026 4.615 4.640 0.001 0.000 0.203 276 D C 2.210 178.491 176.300 -0.030 0.000 0.969 276 D CA 0.397 54.469 54.000 0.120 0.000 0.842 276 D CB -0.367 40.599 40.800 0.277 0.000 0.957 276 D HN 0.343 nan 8.370 nan 0.000 0.484 277 C N 0.780 119.935 119.300 -0.241 0.000 2.457 277 C HA -0.020 4.441 4.460 0.001 0.000 0.278 277 C C 2.477 177.255 174.990 -0.354 0.000 1.309 277 C CA 0.629 59.240 59.018 -0.679 0.000 1.735 277 C CB -0.767 26.573 27.740 -0.667 0.000 1.992 277 C HN 0.311 nan 8.230 nan 0.000 0.493 278 E N 0.435 120.531 120.200 -0.173 0.000 2.077 278 E HA -0.197 4.154 4.350 0.001 0.000 0.193 278 E C 1.589 178.176 176.600 -0.022 0.000 0.989 278 E CA 1.367 57.725 56.400 -0.070 0.000 0.800 278 E CB -0.111 29.567 29.700 -0.036 0.000 0.746 278 E HN 0.667 nan 8.360 nan 0.000 0.452 279 N N 0.755 119.443 118.700 -0.020 0.000 2.354 279 N HA -0.108 4.633 4.740 0.001 0.000 0.179 279 N C 1.894 177.419 175.510 0.025 0.000 1.021 279 N CA 0.321 53.382 53.050 0.017 0.000 0.887 279 N CB -0.249 38.257 38.487 0.031 0.000 0.974 279 N HN 0.235 nan 8.380 nan 0.000 0.437 280 L N 0.945 122.165 121.223 -0.005 0.000 2.017 280 L HA -0.062 4.279 4.340 0.001 0.000 0.208 280 L C 1.895 178.834 176.870 0.116 0.000 1.073 280 L CA 1.097 55.962 54.840 0.042 0.000 0.745 280 L CB -0.334 41.715 42.059 -0.017 0.000 0.894 280 L HN 0.113 nan 8.230 nan 0.000 0.432 281 L N -0.085 121.159 121.223 0.035 0.000 2.127 281 L HA -0.256 4.085 4.340 0.001 0.000 0.211 281 L C 2.516 179.475 176.870 0.149 0.000 1.089 281 L CA 1.283 56.170 54.840 0.078 0.000 0.757 281 L CB -0.418 41.615 42.059 -0.043 0.000 0.899 281 L HN 0.250 nan 8.230 nan 0.000 0.434 282 K N 0.101 120.581 120.400 0.132 0.000 2.442 282 K HA -0.123 4.198 4.320 0.001 0.000 0.198 282 K C 1.753 178.403 176.600 0.084 0.000 1.042 282 K CA 0.777 57.142 56.287 0.130 0.000 0.958 282 K CB -0.004 32.552 32.500 0.094 0.000 0.766 282 K HN 0.388 nan 8.250 nan 0.000 0.474 283 K N -0.395 120.029 120.400 0.039 0.000 2.314 283 K HA 0.039 4.360 4.320 0.001 0.000 0.198 283 K C 1.402 177.895 176.600 -0.178 0.000 1.045 283 K CA 0.711 56.946 56.287 -0.086 0.000 0.988 283 K CB 0.133 32.531 32.500 -0.170 0.000 0.783 283 K HN 0.011 nan 8.250 nan 0.000 0.484 284 F N 0.794 120.764 119.950 0.032 0.000 2.298 284 F HA 0.131 4.659 4.527 0.002 0.000 0.282 284 F C 1.091 176.878 175.800 -0.023 0.000 1.045 284 F CA 0.178 58.185 58.000 0.012 0.000 1.280 284 F CB 0.043 39.012 39.000 -0.052 0.000 1.114 284 F HN -0.222 nan 8.300 nan 0.000 0.546 285 L N 2.196 123.465 121.223 0.076 0.000 2.437 285 L HA 0.208 4.549 4.340 0.001 0.000 0.243 285 L C -0.891 176.125 176.870 0.243 0.000 1.346 285 L CA 0.085 54.819 54.840 -0.178 0.000 1.233 285 L CB -0.835 41.023 42.059 -0.335 0.000 1.436 285 L HN 0.088 nan 8.230 nan 0.000 0.416 286 I N 0.532 121.359 120.570 0.427 0.000 2.362 286 I HA 0.111 4.282 4.170 0.001 0.000 0.289 286 I C 1.113 177.515 176.117 0.474 0.000 0.994 286 I CA -0.434 61.100 61.300 0.390 0.000 1.158 286 I CB 2.123 40.264 38.000 0.235 0.000 1.315 286 I HN 0.366 nan 8.210 nan 0.000 0.451 287 L N 4.396 125.825 121.223 0.344 0.000 2.042 287 L HA -0.154 4.187 4.340 0.001 0.000 0.210 287 L C 1.277 178.171 176.870 0.039 0.000 1.076 287 L CA 1.316 56.239 54.840 0.138 0.000 0.749 287 L CB -0.365 41.747 42.059 0.088 0.000 0.893 287 L HN 0.653 nan 8.230 nan 0.000 0.432 288 N N 0.373 119.116 118.700 0.071 0.000 2.420 288 N HA 0.023 4.764 4.740 0.001 0.000 0.262 288 N C -1.831 173.708 175.510 0.048 0.000 1.144 288 N CA -1.300 51.773 53.050 0.038 0.000 0.952 288 N CB 1.423 39.934 38.487 0.040 0.000 1.081 288 N HN -0.134 nan 8.380 nan 0.000 0.480 289 P HA -0.152 nan 4.420 nan 0.000 0.216 289 P C 0.971 178.284 177.300 0.022 0.000 1.150 289 P CA 1.180 64.287 63.100 0.011 0.000 0.837 289 P CB 0.160 31.839 31.700 -0.035 0.000 0.786 290 S N -1.653 114.055 115.700 0.015 0.000 2.562 290 S HA 0.067 4.537 4.470 0.001 0.000 0.221 290 S C 1.500 176.115 174.600 0.024 0.000 0.975 290 S CA 0.492 58.700 58.200 0.014 0.000 0.918 290 S CB -0.573 62.632 63.200 0.008 0.000 0.772 290 S HN 0.099 nan 8.310 nan 0.000 0.531 291 K N 0.914 121.337 120.400 0.037 0.000 2.374 291 K HA 0.224 4.545 4.320 0.001 0.000 0.196 291 K C 0.097 176.729 176.600 0.053 0.000 1.023 291 K CA -0.100 56.212 56.287 0.043 0.000 1.103 291 K CB 0.324 32.854 32.500 0.050 0.000 0.848 291 K HN 0.371 nan 8.250 nan 0.000 0.528 292 R N 1.186 121.725 120.500 0.064 0.000 2.298 292 R HA 0.130 4.471 4.340 0.001 0.000 0.310 292 R C 0.572 176.888 176.300 0.027 0.000 1.068 292 R CA -0.184 55.960 56.100 0.074 0.000 0.957 292 R CB 0.812 31.189 30.300 0.129 0.000 1.003 292 R HN 0.038 nan 8.270 nan 0.000 0.454 293 G N 1.605 110.395 108.800 -0.016 0.000 2.559 293 G HA2 -0.009 3.952 3.960 0.001 0.000 0.235 293 G HA3 -0.009 3.952 3.960 0.001 0.000 0.235 293 G C 0.356 175.234 174.900 -0.037 0.000 1.266 293 G CA -0.335 44.736 45.100 -0.048 0.000 0.847 293 G HN 0.610 nan 8.290 nan 0.000 0.583 294 T N 0.202 114.746 114.554 -0.018 0.000 2.904 294 T HA 0.222 4.573 4.350 0.001 0.000 0.290 294 T C 1.753 176.453 174.700 -0.000 0.000 1.018 294 T CA -0.796 61.311 62.100 0.011 0.000 1.075 294 T CB 0.924 69.803 68.868 0.018 0.000 0.986 294 T HN 0.286 nan 8.240 nan 0.000 0.523 295 L N 0.793 122.048 121.223 0.052 0.000 2.127 295 L HA -0.089 4.252 4.340 0.001 0.000 0.211 295 L C 2.952 179.832 176.870 0.016 0.000 1.089 295 L CA 1.815 56.677 54.840 0.037 0.000 0.757 295 L CB -0.621 41.476 42.059 0.064 0.000 0.899 295 L HN 0.895 nan 8.230 nan 0.000 0.434 296 E N 0.081 120.294 120.200 0.022 0.000 2.058 296 E HA -0.285 4.066 4.350 0.001 0.000 0.194 296 E C 2.202 178.808 176.600 0.009 0.000 0.997 296 E CA 1.533 57.944 56.400 0.017 0.000 0.801 296 E CB 0.091 29.801 29.700 0.017 0.000 0.746 296 E HN 0.504 nan 8.360 nan 0.000 0.450 297 Q N -0.039 119.760 119.800 -0.002 0.000 2.123 297 Q HA -0.063 4.277 4.340 0.001 0.000 0.199 297 Q C 2.225 178.215 176.000 -0.016 0.000 0.966 297 Q CA 1.202 57.001 55.803 -0.008 0.000 0.845 297 Q CB 0.013 28.743 28.738 -0.014 0.000 0.907 297 Q HN 0.375 nan 8.270 nan 0.000 0.439 298 I N 0.199 120.739 120.570 -0.049 0.000 2.454 298 I HA -0.263 3.908 4.170 0.001 0.000 0.254 298 I C 2.129 178.263 176.117 0.030 0.000 1.156 298 I CA 0.900 62.160 61.300 -0.067 0.000 1.433 298 I CB -0.161 37.705 38.000 -0.224 0.000 1.082 298 I HN 0.338 nan 8.210 nan 0.000 0.432 299 M N 0.294 119.913 119.600 0.032 0.000 2.267 299 M HA -0.207 4.273 4.480 0.001 0.000 0.263 299 M C 1.510 177.843 176.300 0.055 0.000 1.063 299 M CA 1.711 57.041 55.300 0.049 0.000 1.090 299 M CB -0.145 32.473 32.600 0.030 0.000 1.392 299 M HN 0.092 nan 8.290 nan 0.000 0.422 300 K N -0.047 120.382 120.400 0.047 0.000 2.476 300 K HA 0.029 4.350 4.320 0.001 0.000 0.196 300 K C 0.132 176.772 176.600 0.067 0.000 1.025 300 K CA -0.045 56.271 56.287 0.048 0.000 1.138 300 K CB -0.162 32.358 32.500 0.034 0.000 0.860 300 K HN 0.297 nan 8.250 nan 0.000 0.515 301 D N 1.336 121.793 120.400 0.095 0.000 2.304 301 D HA 0.009 4.650 4.640 0.001 0.000 0.247 301 D C 0.836 177.229 176.300 0.154 0.000 1.089 301 D CA -0.108 53.967 54.000 0.125 0.000 0.910 301 D CB 1.209 42.104 40.800 0.158 0.000 1.199 301 D HN -0.001 nan 8.370 nan 0.000 0.426 302 R N 3.001 123.590 120.500 0.149 0.000 2.097 302 R HA -0.219 4.121 4.340 0.001 0.000 0.236 302 R C 2.070 178.484 176.300 0.189 0.000 1.135 302 R CA 1.817 58.003 56.100 0.144 0.000 0.934 302 R CB -0.511 29.866 30.300 0.129 0.000 0.846 302 R HN 0.718 nan 8.270 nan 0.000 0.431 303 W N 0.837 122.177 121.300 0.066 0.000 2.342 303 W HA -0.213 4.447 4.660 0.001 0.000 0.297 303 W C 1.898 178.473 176.519 0.093 0.000 1.213 303 W CA 1.331 58.719 57.345 0.071 0.000 1.251 303 W CB 0.005 29.504 29.460 0.065 0.000 1.136 303 W HN 0.139 nan 8.180 nan 0.000 0.526 304 M N 0.149 119.967 119.600 0.363 0.000 2.279 304 M HA -0.164 4.317 4.480 0.001 0.000 0.264 304 M C 0.841 177.135 176.300 -0.010 0.000 1.062 304 M CA 1.444 56.877 55.300 0.221 0.000 1.099 304 M CB -1.198 31.558 32.600 0.260 0.000 1.394 304 M HN 0.080 nan 8.290 nan 0.000 0.426 305 N N 0.003 118.710 118.700 0.013 0.000 2.187 305 N HA 0.100 4.841 4.740 0.001 0.000 0.212 305 N C -0.360 175.188 175.510 0.063 0.000 1.152 305 N CA 0.039 53.111 53.050 0.036 0.000 0.872 305 N CB 1.289 39.813 38.487 0.061 0.000 1.025 305 N HN 0.085 nan 8.380 nan 0.000 0.514 306 V N 0.847 120.738 119.914 -0.040 0.000 2.540 306 V HA 0.164 4.285 4.120 0.001 0.000 0.297 306 V C 1.495 177.581 176.094 -0.013 0.000 1.024 306 V CA 0.922 63.184 62.300 -0.062 0.000 1.105 306 V CB 0.331 32.049 31.823 -0.174 0.000 0.938 306 V HN 0.590 nan 8.190 nan 0.000 0.482 307 G N 3.920 112.678 108.800 -0.070 0.000 2.159 307 G HA2 -0.235 3.726 3.960 0.001 0.000 0.256 307 G HA3 -0.235 3.726 3.960 0.001 0.000 0.256 307 G C 0.274 174.903 174.900 -0.451 0.000 0.977 307 G CA 0.302 45.275 45.100 -0.211 0.000 0.652 307 G HN 0.897 nan 8.290 nan 0.000 0.531 308 H N -0.707 118.332 119.070 -0.052 0.000 2.924 308 H HA 0.247 4.804 4.556 0.001 0.000 0.229 308 H C 1.180 176.494 175.328 -0.023 0.000 1.345 308 H CA 0.131 56.157 56.048 -0.035 0.000 1.044 308 H CB 0.620 30.362 29.762 -0.034 0.000 2.221 308 H HN 0.381 nan 8.280 nan 0.000 0.574 309 E N 0.915 121.135 120.200 0.034 0.000 2.204 309 E HA -0.117 4.234 4.350 0.001 0.000 0.194 309 E C 1.064 177.678 176.600 0.024 0.000 0.989 309 E CA 1.262 57.677 56.400 0.026 0.000 0.824 309 E CB 0.161 29.862 29.700 0.002 0.000 0.756 309 E HN 0.505 nan 8.360 nan 0.000 0.477 310 D N -0.681 119.729 120.400 0.016 0.000 2.643 310 D HA 0.085 4.726 4.640 0.001 0.000 0.244 310 D C -0.417 175.899 176.300 0.027 0.000 1.257 310 D CA -0.117 53.892 54.000 0.014 0.000 0.831 310 D CB 0.158 40.957 40.800 -0.001 0.000 1.043 310 D HN -0.083 nan 8.370 nan 0.000 0.488 311 D N 0.447 120.881 120.400 0.057 0.000 3.629 311 D HA 0.011 4.652 4.640 0.001 0.000 0.306 311 D C -0.720 175.636 176.300 0.094 0.000 1.431 311 D CA -0.314 53.737 54.000 0.084 0.000 0.748 311 D CB 0.084 40.961 40.800 0.128 0.000 1.315 311 D HN 0.208 nan 8.370 nan 0.000 0.667 312 E N 0.836 121.071 120.200 0.057 0.000 2.452 312 E HA 0.043 4.393 4.350 0.001 0.000 0.261 312 E C -0.225 176.386 176.600 0.018 0.000 0.987 312 E CA -0.465 55.959 56.400 0.040 0.000 0.926 312 E CB 0.589 30.309 29.700 0.033 0.000 0.934 312 E HN 0.252 nan 8.360 nan 0.000 0.452 313 L N 5.415 126.634 121.223 -0.007 0.000 2.513 313 L HA 0.084 4.425 4.340 0.001 0.000 0.272 313 L C -0.438 176.440 176.870 0.013 0.000 1.187 313 L CA 0.973 55.803 54.840 -0.017 0.000 0.895 313 L CB 0.006 42.041 42.059 -0.040 0.000 1.147 313 L HN 0.542 nan 8.230 nan 0.000 0.483 314 K N 4.107 124.522 120.400 0.024 0.000 2.509 314 K HA 0.693 5.013 4.320 0.001 0.000 0.266 314 K C -2.841 173.795 176.600 0.059 0.000 0.987 314 K CA -2.108 54.199 56.287 0.033 0.000 0.868 314 K CB 0.827 33.340 32.500 0.021 0.000 1.421 314 K HN 0.182 nan 8.250 nan 0.000 0.444 315 P HA -0.139 nan 4.420 nan 0.000 0.261 315 P C -1.062 176.323 177.300 0.142 0.000 1.173 315 P CA 0.167 63.328 63.100 0.103 0.000 0.760 315 P CB -0.028 31.714 31.700 0.071 0.000 0.783 316 Y N 4.262 124.617 120.300 0.092 0.000 2.702 316 Y HA 0.193 4.744 4.550 0.001 0.000 0.336 316 Y C 0.274 176.226 175.900 0.087 0.000 1.235 316 Y CA 0.238 58.381 58.100 0.071 0.000 1.492 316 Y CB 0.428 38.946 38.460 0.097 0.000 1.308 316 Y HN 0.204 nan 8.280 nan 0.000 0.589 317 V N 5.986 125.570 119.914 -0.549 0.000 2.487 317 V HA 0.407 4.528 4.120 0.001 0.000 0.298 317 V C -0.576 175.114 176.094 -0.675 0.000 1.028 317 V CA -0.906 61.166 62.300 -0.381 0.000 0.860 317 V CB 1.411 33.115 31.823 -0.199 0.000 0.991 317 V HN 0.868 nan 8.190 nan 0.000 0.427 318 E N 6.530 126.556 120.200 -0.290 0.000 2.465 318 E HA 0.226 4.577 4.350 0.001 0.000 0.260 318 E C -2.139 174.358 176.600 -0.171 0.000 0.980 318 E CA -0.992 55.315 56.400 -0.155 0.000 0.927 318 E CB 0.609 30.366 29.700 0.096 0.000 0.934 318 E HN 0.700 nan 8.360 nan 0.000 0.459 319 P HA 0.001 nan 4.420 nan 0.000 0.271 319 P C -0.430 176.818 177.300 -0.087 0.000 1.233 319 P CA -0.153 62.874 63.100 -0.122 0.000 0.789 319 P CB 0.493 32.135 31.700 -0.097 0.000 0.951 320 L N 2.373 123.541 121.223 -0.092 0.000 2.456 320 L HA 0.151 4.492 4.340 0.001 0.000 0.272 320 L C -1.664 175.113 176.870 -0.156 0.000 1.189 320 L CA -1.549 53.230 54.840 -0.101 0.000 0.846 320 L CB -0.606 41.400 42.059 -0.088 0.000 1.111 320 L HN 0.299 nan 8.230 nan 0.000 0.475 321 P HA 0.023 nan 4.420 nan 0.000 0.267 321 P C -0.998 175.992 177.300 -0.517 0.000 1.205 321 P CA -0.026 62.755 63.100 -0.531 0.000 0.765 321 P CB 0.401 31.648 31.700 -0.756 0.000 0.828 322 D N 2.242 122.385 120.400 -0.429 0.000 2.479 322 D HA 0.150 4.791 4.640 0.001 0.000 0.247 322 D C -0.522 175.784 176.300 0.010 0.000 1.119 322 D CA -0.362 53.538 54.000 -0.166 0.000 0.922 322 D CB -0.072 40.712 40.800 -0.026 0.000 1.014 322 D HN 0.199 nan 8.370 nan 0.000 0.510 323 Y N 1.255 121.585 120.300 0.050 0.000 2.485 323 Y HA 0.313 4.863 4.550 0.002 0.000 0.260 323 Y C 1.504 177.372 175.900 -0.054 0.000 1.173 323 Y CA -0.083 57.954 58.100 -0.105 0.000 1.252 323 Y CB 0.496 38.847 38.460 -0.181 0.000 1.123 323 Y HN 0.223 nan 8.280 nan 0.000 0.524 324 K N -0.052 120.465 120.400 0.194 0.000 2.447 324 K HA 0.054 4.375 4.320 0.001 0.000 0.205 324 K C -0.314 176.386 176.600 0.167 0.000 1.059 324 K CA -0.112 56.263 56.287 0.146 0.000 1.065 324 K CB 0.471 33.021 32.500 0.083 0.000 0.885 324 K HN 0.010 nan 8.250 nan 0.000 0.545 325 D N 2.215 122.755 120.400 0.234 0.000 2.536 325 D HA -0.050 4.591 4.640 0.001 0.000 0.260 325 D C -1.759 174.611 176.300 0.116 0.000 1.270 325 D CA -1.154 52.931 54.000 0.143 0.000 0.934 325 D CB 1.091 41.947 40.800 0.093 0.000 1.129 325 D HN -0.049 nan 8.370 nan 0.000 0.533 326 P HA -0.224 nan 4.420 nan 0.000 0.213 326 P C 1.399 178.725 177.300 0.044 0.000 1.170 326 P CA 1.263 64.397 63.100 0.056 0.000 0.902 326 P CB 0.042 31.763 31.700 0.035 0.000 0.789 327 R N 0.009 120.521 120.500 0.020 0.000 2.097 327 R HA -0.185 4.155 4.340 0.001 0.000 0.236 327 R C 2.331 178.635 176.300 0.007 0.000 1.135 327 R CA 1.923 58.027 56.100 0.006 0.000 0.934 327 R CB -0.455 29.837 30.300 -0.013 0.000 0.846 327 R HN 0.044 nan 8.270 nan 0.000 0.431 328 R N -0.607 119.881 120.500 -0.020 0.000 2.096 328 R HA -0.077 4.264 4.340 0.001 0.000 0.235 328 R C 2.294 178.638 176.300 0.073 0.000 1.127 328 R CA 1.950 58.020 56.100 -0.049 0.000 0.968 328 R CB -0.286 29.845 30.300 -0.281 0.000 0.861 328 R HN 0.398 nan 8.270 nan 0.000 0.440 329 T N 1.062 115.698 114.554 0.137 0.000 2.708 329 T HA -0.129 4.222 4.350 0.001 0.000 0.266 329 T C 1.515 176.283 174.700 0.113 0.000 1.037 329 T CA 1.147 63.349 62.100 0.170 0.000 1.146 329 T CB -0.128 68.829 68.868 0.148 0.000 0.865 329 T HN 0.213 nan 8.240 nan 0.000 0.435 330 E N 1.445 121.690 120.200 0.075 0.000 2.049 330 E HA -0.079 4.271 4.350 0.001 0.000 0.198 330 E C 2.354 178.986 176.600 0.053 0.000 1.007 330 E CA 0.883 57.315 56.400 0.053 0.000 0.809 330 E CB -0.832 28.889 29.700 0.034 0.000 0.749 330 E HN 0.442 nan 8.360 nan 0.000 0.450 331 L N -0.055 121.198 121.223 0.050 0.000 2.081 331 L HA -0.206 4.135 4.340 0.001 0.000 0.212 331 L C 2.581 179.492 176.870 0.068 0.000 1.080 331 L CA 1.241 56.107 54.840 0.044 0.000 0.754 331 L CB -0.324 41.755 42.059 0.034 0.000 0.893 331 L HN 0.172 nan 8.230 nan 0.000 0.433 332 M N -2.279 117.395 119.600 0.124 0.000 2.435 332 M HA -0.095 4.386 4.480 0.001 0.000 0.265 332 M C 2.253 178.644 176.300 0.151 0.000 1.104 332 M CA 0.476 55.902 55.300 0.210 0.000 1.140 332 M CB -0.068 32.741 32.600 0.349 0.000 1.372 332 M HN -0.004 nan 8.290 nan 0.000 0.456 333 V N 0.896 120.876 119.914 0.110 0.000 2.282 333 V HA -0.277 3.844 4.120 0.001 0.000 0.249 333 V C 2.060 178.160 176.094 0.011 0.000 1.057 333 V CA 2.517 64.856 62.300 0.065 0.000 1.032 333 V CB -0.429 31.426 31.823 0.053 0.000 0.645 333 V HN 0.564 nan 8.190 nan 0.000 0.447 334 S N -1.545 114.156 115.700 0.002 0.000 2.701 334 S HA 0.167 4.638 4.470 0.001 0.000 0.220 334 S C 1.224 175.783 174.600 -0.068 0.000 0.954 334 S CA 0.374 58.557 58.200 -0.028 0.000 0.936 334 S CB -0.027 63.163 63.200 -0.016 0.000 0.777 334 S HN 0.568 nan 8.310 nan 0.000 0.518 335 M N 0.466 120.000 119.600 -0.111 0.000 2.337 335 M HA 0.323 4.804 4.480 0.001 0.000 0.256 335 M C 1.481 177.553 176.300 -0.380 0.000 1.075 335 M CA 0.558 55.729 55.300 -0.215 0.000 1.024 335 M CB 0.938 33.415 32.600 -0.205 0.000 1.429 335 M HN 0.555 nan 8.290 nan 0.000 0.497 336 G N -0.235 108.373 108.800 -0.321 0.000 2.260 336 G HA2 -0.168 3.793 3.960 0.001 0.000 0.179 336 G HA3 -0.168 3.793 3.960 0.001 0.000 0.179 336 G C -0.494 174.261 174.900 -0.241 0.000 1.002 336 G CA -0.726 44.195 45.100 -0.298 0.000 0.677 336 G HN 0.289 nan 8.290 nan 0.000 0.486 337 Y N 2.286 122.589 120.300 0.004 0.000 2.304 337 Y HA 0.577 5.128 4.550 0.001 0.000 0.328 337 Y C 1.203 177.108 175.900 0.008 0.000 1.123 337 Y CA -0.433 57.671 58.100 0.007 0.000 1.218 337 Y CB 1.113 39.582 38.460 0.016 0.000 1.207 337 Y HN 0.212 nan 8.280 nan 0.000 0.495 338 T N 0.380 115.036 114.554 0.170 0.000 2.897 338 T HA 0.279 4.630 4.350 0.001 0.000 0.294 338 T C 1.075 175.821 174.700 0.077 0.000 1.004 338 T CA -0.797 61.357 62.100 0.091 0.000 1.106 338 T CB 0.842 69.745 68.868 0.059 0.000 0.949 338 T HN 0.761 nan 8.240 nan 0.000 0.520 339 R N 1.485 122.019 120.500 0.057 0.000 2.154 339 R HA -0.159 4.182 4.340 0.001 0.000 0.248 339 R C 2.413 178.721 176.300 0.015 0.000 1.155 339 R CA 1.994 58.120 56.100 0.042 0.000 0.979 339 R CB -0.362 29.961 30.300 0.038 0.000 0.869 339 R HN 0.943 nan 8.270 nan 0.000 0.452 340 E N 1.950 122.156 120.200 0.011 0.000 2.158 340 E HA -0.198 4.153 4.350 0.001 0.000 0.191 340 E C 1.589 178.173 176.600 -0.027 0.000 0.982 340 E CA 1.332 57.728 56.400 -0.007 0.000 0.823 340 E CB -0.047 29.652 29.700 -0.001 0.000 0.766 340 E HN 0.633 nan 8.360 nan 0.000 0.468 341 E N 1.182 121.373 120.200 -0.015 0.000 2.152 341 E HA -0.128 4.223 4.350 0.001 0.000 0.192 341 E C 2.352 178.888 176.600 -0.106 0.000 0.983 341 E CA 0.795 57.169 56.400 -0.043 0.000 0.818 341 E CB -0.534 29.162 29.700 -0.007 0.000 0.758 341 E HN 0.309 nan 8.360 nan 0.000 0.467 342 I N 1.343 121.856 120.570 -0.095 0.000 2.151 342 I HA -0.331 3.840 4.170 0.001 0.000 0.243 342 I C 2.881 178.854 176.117 -0.239 0.000 1.080 342 I CA 1.858 63.059 61.300 -0.165 0.000 1.339 342 I CB -0.249 37.707 38.000 -0.073 0.000 1.039 342 I HN 0.158 nan 8.210 nan 0.000 0.409 343 Q N 0.726 120.428 119.800 -0.164 0.000 2.083 343 Q HA -0.202 4.138 4.340 0.001 0.000 0.198 343 Q C 1.759 177.647 176.000 -0.187 0.000 0.969 343 Q CA 1.666 57.367 55.803 -0.169 0.000 0.838 343 Q CB 0.052 28.744 28.738 -0.077 0.000 0.900 343 Q HN 0.395 nan 8.270 nan 0.000 0.436 344 D N -0.522 119.795 120.400 -0.138 0.000 2.092 344 D HA -0.136 4.505 4.640 0.001 0.000 0.193 344 D C 1.965 178.158 176.300 -0.178 0.000 0.994 344 D CA 1.667 55.593 54.000 -0.123 0.000 0.828 344 D CB -0.385 40.366 40.800 -0.081 0.000 0.963 344 D HN 0.177 nan 8.370 nan 0.000 0.450 345 S N 0.186 115.762 115.700 -0.207 0.000 2.400 345 S HA -0.084 4.387 4.470 0.001 0.000 0.232 345 S C 2.169 176.559 174.600 -0.350 0.000 1.025 345 S CA 0.586 58.645 58.200 -0.235 0.000 0.993 345 S CB -0.132 62.926 63.200 -0.236 0.000 0.808 345 S HN 0.238 nan 8.310 nan 0.000 0.478 346 L N 0.549 121.466 121.223 -0.510 0.000 2.162 346 L HA 0.020 4.360 4.340 0.001 0.000 0.205 346 L C 2.260 178.595 176.870 -0.892 0.000 1.086 346 L CA 0.493 54.801 54.840 -0.886 0.000 0.778 346 L CB -0.495 40.757 42.059 -1.344 0.000 0.928 346 L HN 0.174 nan 8.230 nan 0.000 0.446 347 V N 0.192 119.781 119.914 -0.541 0.000 2.307 347 V HA -0.174 3.947 4.120 0.001 0.000 0.245 347 V C 2.443 178.452 176.094 -0.142 0.000 1.045 347 V CA 1.995 64.154 62.300 -0.235 0.000 1.024 347 V CB -1.254 30.507 31.823 -0.103 0.000 0.651 347 V HN 0.547 nan 8.190 nan 0.000 0.449 348 G N -1.059 107.655 108.800 -0.143 0.000 2.776 348 G HA2 -0.111 3.850 3.960 0.001 0.000 0.209 348 G HA3 -0.111 3.850 3.960 0.001 0.000 0.209 348 G C 0.645 175.505 174.900 -0.066 0.000 1.145 348 G CA 0.062 45.116 45.100 -0.077 0.000 0.791 348 G HN 0.480 nan 8.290 nan 0.000 0.530 349 Q N -1.106 118.605 119.800 -0.148 0.000 2.443 349 Q HA -0.204 4.137 4.340 0.001 0.000 0.337 349 Q C 1.450 177.418 176.000 -0.053 0.000 1.401 349 Q CA 0.711 56.425 55.803 -0.148 0.000 0.943 349 Q CB -0.973 27.780 28.738 0.024 0.000 1.177 349 Q HN 0.550 nan 8.270 nan 0.000 0.394 350 R N -0.509 119.922 120.500 -0.115 0.000 2.153 350 R HA -0.018 4.323 4.340 0.001 0.000 0.218 350 R C 0.077 176.455 176.300 0.130 0.000 1.072 350 R CA 0.990 57.094 56.100 0.008 0.000 0.990 350 R CB 0.110 30.382 30.300 -0.047 0.000 0.889 350 R HN 0.469 nan 8.270 nan 0.000 0.452 351 Y N 0.421 120.714 120.300 -0.011 0.000 3.168 351 Y HA -0.343 4.208 4.550 0.001 0.000 0.207 351 Y C -0.287 175.630 175.900 0.029 0.000 1.280 351 Y CA 0.557 58.669 58.100 0.020 0.000 1.235 351 Y CB -2.309 36.162 38.460 0.018 0.000 1.370 351 Y HN 0.364 nan 8.280 nan 0.000 0.537 352 N N -0.110 118.632 118.700 0.070 0.000 2.671 352 N HA 0.262 5.003 4.740 0.001 0.000 0.303 352 N C 1.098 176.637 175.510 0.048 0.000 1.277 352 N CA -0.215 52.871 53.050 0.060 0.000 0.933 352 N CB 0.238 38.730 38.487 0.009 0.000 1.190 352 N HN 0.396 nan 8.380 nan 0.000 0.600 353 E N -0.796 119.435 120.200 0.051 0.000 2.209 353 E HA -0.148 4.203 4.350 0.001 0.000 0.196 353 E C 1.148 177.698 176.600 -0.084 0.000 0.993 353 E CA 1.203 57.641 56.400 0.063 0.000 0.819 353 E CB -0.331 29.435 29.700 0.110 0.000 0.745 353 E HN 0.279 nan 8.360 nan 0.000 0.477 354 V N 1.438 121.201 119.914 -0.251 0.000 2.255 354 V HA -0.245 3.876 4.120 0.001 0.000 0.243 354 V C 2.548 178.477 176.094 -0.276 0.000 1.038 354 V CA 2.022 64.011 62.300 -0.519 0.000 1.008 354 V CB -0.516 31.016 31.823 -0.485 0.000 0.645 354 V HN 0.335 nan 8.190 nan 0.000 0.449 355 M N 0.110 119.592 119.600 -0.195 0.000 2.195 355 M HA -0.210 4.271 4.480 0.001 0.000 0.260 355 M C 2.018 178.306 176.300 -0.021 0.000 1.066 355 M CA 2.231 57.443 55.300 -0.146 0.000 1.089 355 M CB -0.267 32.195 32.600 -0.230 0.000 1.377 355 M HN 0.372 nan 8.290 nan 0.000 0.411 356 A N -0.329 122.491 122.820 -0.000 0.000 1.855 356 A HA -0.137 4.183 4.320 0.001 0.000 0.215 356 A C 2.057 179.584 177.584 -0.095 0.000 1.191 356 A CA 2.199 54.261 52.037 0.042 0.000 0.613 356 A CB -1.312 17.762 19.000 0.122 0.000 0.829 356 A HN 0.563 nan 8.150 nan 0.000 0.442 357 T N -1.352 113.151 114.554 -0.085 0.000 2.665 357 T HA -0.237 4.114 4.350 0.001 0.000 0.268 357 T C 1.796 176.500 174.700 0.007 0.000 1.035 357 T CA 1.864 63.932 62.100 -0.053 0.000 1.151 357 T CB -0.525 68.444 68.868 0.170 0.000 0.862 357 T HN 0.537 nan 8.240 nan 0.000 0.438 358 Y N 1.707 121.972 120.300 -0.059 0.000 2.165 358 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 358 Y C 2.057 177.975 175.900 0.029 0.000 1.155 358 Y CA 1.204 59.299 58.100 -0.009 0.000 1.164 358 Y CB -0.414 38.034 38.460 -0.021 0.000 0.978 358 Y HN 0.135 nan 8.280 nan 0.000 0.513 359 L N -0.728 120.610 121.223 0.192 0.000 2.056 359 L HA -0.228 4.113 4.340 0.001 0.000 0.207 359 L C 2.327 179.246 176.870 0.082 0.000 1.078 359 L CA 1.134 56.102 54.840 0.213 0.000 0.749 359 L CB -0.705 41.584 42.059 0.383 0.000 0.901 359 L HN 0.248 nan 8.230 nan 0.000 0.433 360 L N -0.417 120.683 121.223 -0.204 0.000 2.141 360 L HA -0.186 4.155 4.340 0.001 0.000 0.209 360 L C 2.377 179.195 176.870 -0.086 0.000 1.094 360 L CA 0.875 55.490 54.840 -0.375 0.000 0.763 360 L CB -0.376 41.333 42.059 -0.583 0.000 0.908 360 L HN 0.274 nan 8.230 nan 0.000 0.437 361 L N -0.313 120.866 121.223 -0.072 0.000 2.456 361 L HA -0.091 4.250 4.340 0.001 0.000 0.224 361 L C 2.311 179.156 176.870 -0.041 0.000 1.148 361 L CA 0.746 55.550 54.840 -0.061 0.000 0.825 361 L CB -0.675 41.315 42.059 -0.114 0.000 0.937 361 L HN 0.316 nan 8.230 nan 0.000 0.450 362 G N -1.587 107.232 108.800 0.031 0.000 2.623 362 G HA2 -0.087 3.874 3.960 0.001 0.000 0.214 362 G HA3 -0.087 3.874 3.960 0.001 0.000 0.214 362 G C 0.314 175.205 174.900 -0.015 0.000 1.138 362 G CA -0.066 45.029 45.100 -0.008 0.000 0.794 362 G HN 0.129 nan 8.290 nan 0.000 0.535 363 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 363 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758