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_F 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 0.000 175.333 175.328 0.008 0.000 0.993 49 H CA 0.000 56.068 56.048 0.033 0.000 1.023 49 H CB 0.000 29.782 29.762 0.033 0.000 1.292 50 I N 0.690 121.372 120.570 0.187 0.000 2.769 50 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 50 I C 0.947 177.128 176.117 0.108 0.000 1.128 50 I CA 1.291 62.603 61.300 0.020 0.000 1.031 50 I CB 1.700 39.525 38.000 -0.293 0.000 1.235 50 I HN 1.231 nan 8.210 nan 0.000 0.423 51 G N 5.448 114.280 108.800 0.053 0.000 2.582 51 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.300 51 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.300 51 G C 0.370 175.277 174.900 0.011 0.000 1.300 51 G CA 0.560 45.706 45.100 0.076 0.000 0.959 51 G HN 0.795 nan 8.290 nan 0.000 0.548 52 N N 0.813 119.403 118.700 -0.183 0.000 2.471 52 N HA 0.164 4.904 4.740 -0.000 0.000 0.205 52 N C -0.322 174.747 175.510 -0.735 0.000 1.251 52 N CA 0.706 53.461 53.050 -0.493 0.000 0.843 52 N CB -0.228 37.902 38.487 -0.595 0.000 1.044 52 N HN 0.446 nan 8.380 nan 0.000 0.461 53 Y N -0.461 119.787 120.300 -0.086 0.000 2.562 53 Y HA 0.479 5.029 4.550 -0.000 0.000 0.343 53 Y C 0.460 176.285 175.900 -0.125 0.000 1.025 53 Y CA -1.322 56.739 58.100 -0.064 0.000 1.082 53 Y CB 1.303 39.786 38.460 0.038 0.000 1.264 53 Y HN -0.235 nan 8.280 nan 0.000 0.478 54 R N 2.080 122.614 120.500 0.056 0.000 2.337 54 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 54 R C -2.008 174.346 176.300 0.091 0.000 0.954 54 R CA -0.477 55.613 56.100 -0.017 0.000 0.840 54 R CB -0.015 30.226 30.300 -0.098 0.000 1.164 54 R HN 0.748 nan 8.270 nan 0.000 0.472 55 L N 6.456 127.767 121.223 0.147 0.000 2.418 55 L HA 0.200 4.540 4.340 -0.000 0.000 0.274 55 L C 0.660 177.578 176.870 0.079 0.000 1.135 55 L CA -0.089 54.820 54.840 0.115 0.000 0.870 55 L CB 0.388 42.528 42.059 0.135 0.000 1.154 55 L HN 0.551 nan 8.230 nan 0.000 0.462 56 L N 3.160 124.410 121.223 0.045 0.000 2.568 56 L HA 0.306 4.646 4.340 -0.000 0.000 0.187 56 L C 0.894 177.780 176.870 0.027 0.000 1.489 56 L CA -0.528 54.327 54.840 0.026 0.000 3.061 56 L CB -0.031 42.026 42.059 -0.004 0.000 2.895 56 L HN 0.586 nan 8.230 nan 0.000 0.999 57 K N -0.087 120.321 120.400 0.014 0.000 2.488 57 K HA 0.367 4.687 4.320 -0.000 0.000 0.255 57 K C -0.273 176.340 176.600 0.022 0.000 1.036 57 K CA -0.580 55.718 56.287 0.019 0.000 0.990 57 K CB 0.575 33.084 32.500 0.015 0.000 1.304 57 K HN 0.460 nan 8.250 nan 0.000 0.505 58 T N -1.950 112.619 114.554 0.026 0.000 2.952 58 T HA 0.634 4.983 4.350 -0.000 0.000 0.286 58 T C 0.280 175.001 174.700 0.036 0.000 1.024 58 T CA -0.953 61.165 62.100 0.030 0.000 1.029 58 T CB 0.529 69.414 68.868 0.029 0.000 1.094 58 T HN 0.688 nan 8.240 nan 0.000 0.515 66 K N 2.442 122.849 120.400 0.012 0.000 2.183 66 K HA 0.482 4.802 4.320 -0.000 0.000 0.272 66 K C -0.898 175.721 176.600 0.032 0.000 1.113 66 K CA -0.080 56.216 56.287 0.014 0.000 0.949 66 K CB 0.234 32.734 32.500 0.000 0.000 1.365 66 K HN 0.480 nan 8.250 nan 0.000 0.420 67 V N 5.792 125.727 119.914 0.035 0.000 2.275 67 V HA 0.222 4.342 4.120 -0.000 0.000 0.272 67 V C -0.056 176.068 176.094 0.050 0.000 1.028 67 V CA -0.922 61.408 62.300 0.050 0.000 0.810 67 V CB 0.763 32.616 31.823 0.051 0.000 1.043 67 V HN 0.535 nan 8.190 nan 0.000 0.453 68 K N 3.205 123.635 120.400 0.052 0.000 2.174 68 K HA 0.485 4.805 4.320 -0.000 0.000 0.275 68 K C -0.547 176.069 176.600 0.028 0.000 1.015 68 K CA -0.792 55.521 56.287 0.045 0.000 0.933 68 K CB 2.356 34.892 32.500 0.060 0.000 1.025 68 K HN 0.407 nan 8.250 nan 0.000 0.463 69 L N 1.777 122.997 121.223 -0.007 0.000 2.334 69 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 69 L C -0.642 176.191 176.870 -0.062 0.000 1.075 69 L CA 0.104 54.890 54.840 -0.090 0.000 0.804 69 L CB 0.982 42.932 42.059 -0.182 0.000 1.174 69 L HN 0.796 nan 8.230 nan 0.000 0.438 70 A N 5.378 128.157 122.820 -0.069 0.000 2.569 70 A HA 0.835 5.155 4.320 -0.000 0.000 0.290 70 A C -0.944 176.659 177.584 0.032 0.000 1.136 70 A CA -0.797 51.251 52.037 0.018 0.000 0.710 70 A CB 1.398 20.451 19.000 0.089 0.000 1.303 70 A HN 0.665 nan 8.150 nan 0.000 0.413 71 R N 0.733 121.278 120.500 0.075 0.000 2.513 71 R HA 0.275 4.614 4.340 -0.000 0.000 0.301 71 R C -1.060 175.319 176.300 0.133 0.000 0.968 71 R CA -0.601 55.548 56.100 0.081 0.000 0.872 71 R CB 1.195 31.503 30.300 0.014 0.000 1.177 71 R HN 0.949 nan 8.270 nan 0.000 0.444 72 H N 6.147 125.266 119.070 0.081 0.000 3.082 72 H HA 0.015 4.571 4.556 -0.000 0.000 0.275 72 H C 1.414 176.673 175.328 -0.115 0.000 1.032 72 H CA 0.390 56.428 56.048 -0.017 0.000 1.477 72 H CB 0.557 30.319 29.762 0.001 0.000 1.520 72 H HN 0.708 nan 8.280 nan 0.000 0.521 73 I N 4.339 124.579 120.570 -0.550 0.000 2.203 73 I HA -0.466 3.704 4.170 -0.000 0.000 0.237 73 I C 2.091 178.003 176.117 -0.342 0.000 0.993 73 I CA 1.729 62.771 61.300 -0.430 0.000 1.277 73 I CB -0.088 37.642 38.000 -0.449 0.000 0.984 73 I HN 0.670 nan 8.210 nan 0.000 0.402 74 L N -0.527 120.390 121.223 -0.510 0.000 2.313 74 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 74 L C 2.344 179.251 176.870 0.060 0.000 1.119 74 L CA 1.535 56.288 54.840 -0.144 0.000 0.809 74 L CB -0.818 41.215 42.059 -0.043 0.000 0.933 74 L HN 0.472 nan 8.230 nan 0.000 0.449 75 T N -5.045 109.645 114.554 0.226 0.000 2.990 75 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 75 T C 1.579 176.328 174.700 0.082 0.000 1.041 75 T CA 0.557 62.754 62.100 0.161 0.000 1.010 75 T CB 0.874 69.830 68.868 0.147 0.000 1.003 75 T HN 0.360 nan 8.240 nan 0.000 0.499 76 G N 2.039 110.878 108.800 0.066 0.000 2.212 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 76 G C 0.138 175.067 174.900 0.048 0.000 0.978 76 G CA 0.332 45.454 45.100 0.036 0.000 0.632 76 G HN 0.629 nan 8.290 nan 0.000 0.537 77 K N 1.401 121.843 120.400 0.070 0.000 2.237 77 K HA 0.401 4.720 4.320 -0.000 0.000 0.270 77 K C 0.515 177.158 176.600 0.070 0.000 1.015 77 K CA -0.240 56.079 56.287 0.053 0.000 0.949 77 K CB 0.905 33.418 32.500 0.021 0.000 0.976 77 K HN 0.558 nan 8.250 nan 0.000 0.472 78 E N 1.067 121.297 120.200 0.050 0.000 2.301 78 E HA 0.273 4.622 4.350 -0.000 0.000 0.275 78 E C -0.402 176.260 176.600 0.104 0.000 1.030 78 E CA -0.726 55.692 56.400 0.030 0.000 0.852 78 E CB 1.272 30.939 29.700 -0.055 0.000 1.060 78 E HN 0.331 nan 8.360 nan 0.000 0.401 79 V N -1.013 118.963 119.914 0.103 0.000 2.668 79 V HA 0.683 4.803 4.120 -0.000 0.000 0.304 79 V C -0.339 175.818 176.094 0.105 0.000 1.071 79 V CA -1.230 61.191 62.300 0.201 0.000 0.894 79 V CB 1.462 33.473 31.823 0.313 0.000 1.008 79 V HN 0.727 nan 8.190 nan 0.000 0.425 80 A N 4.002 126.920 122.820 0.163 0.000 2.450 80 A HA 0.721 5.041 4.320 -0.000 0.000 0.255 80 A C -0.103 177.515 177.584 0.056 0.000 1.096 80 A CA -0.252 51.859 52.037 0.124 0.000 0.778 80 A CB 0.531 19.666 19.000 0.225 0.000 1.031 80 A HN 1.452 nan 8.150 nan 0.000 0.494 81 V N 3.401 123.338 119.914 0.038 0.000 2.448 81 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 81 V C 0.134 176.259 176.094 0.052 0.000 1.025 81 V CA -0.713 61.600 62.300 0.021 0.000 0.859 81 V CB 1.504 33.336 31.823 0.014 0.000 0.988 81 V HN 0.969 nan 8.190 nan 0.000 0.431 82 R N 4.995 125.524 120.500 0.049 0.000 2.255 82 R HA 0.641 4.981 4.340 -0.000 0.000 0.326 82 R C -1.115 175.179 176.300 -0.009 0.000 0.986 82 R CA -0.205 55.930 56.100 0.059 0.000 0.847 82 R CB 0.645 31.022 30.300 0.127 0.000 1.111 82 R HN 0.707 nan 8.270 nan 0.000 0.452 83 I N 6.193 126.738 120.570 -0.040 0.000 2.441 83 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 83 I C -0.220 175.795 176.117 -0.170 0.000 0.994 83 I CA -0.911 60.271 61.300 -0.197 0.000 1.144 83 I CB 1.665 39.564 38.000 -0.169 0.000 1.314 83 I HN 0.517 nan 8.210 nan 0.000 0.445 84 I N 4.128 124.539 120.570 -0.265 0.000 2.569 84 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 84 I C -0.973 175.039 176.117 -0.174 0.000 1.088 84 I CA -0.619 60.583 61.300 -0.164 0.000 1.047 84 I CB 2.451 40.348 38.000 -0.171 0.000 1.237 84 I HN 0.457 nan 8.210 nan 0.000 0.421 85 D N 5.766 126.103 120.400 -0.104 0.000 2.393 85 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 85 D C 0.770 177.028 176.300 -0.069 0.000 1.192 85 D CA -0.029 53.920 54.000 -0.084 0.000 0.882 85 D CB 0.995 41.763 40.800 -0.053 0.000 1.038 85 D HN 0.383 nan 8.370 nan 0.000 0.499 86 K N 1.040 121.400 120.400 -0.066 0.000 2.442 86 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 86 K C 1.791 178.369 176.600 -0.037 0.000 1.042 86 K CA 1.089 57.347 56.287 -0.047 0.000 0.958 86 K CB 0.194 32.685 32.500 -0.014 0.000 0.766 86 K HN 0.477 nan 8.250 nan 0.000 0.474 87 T N -1.966 112.569 114.554 -0.032 0.000 3.043 87 T HA -0.045 4.304 4.350 -0.000 0.000 0.263 87 T C 1.694 176.381 174.700 -0.022 0.000 1.094 87 T CA 0.556 62.642 62.100 -0.023 0.000 1.127 87 T CB 0.121 68.978 68.868 -0.017 0.000 0.905 87 T HN 0.137 nan 8.240 nan 0.000 0.490 88 Q N 0.172 119.957 119.800 -0.025 0.000 2.408 88 Q HA 0.351 4.691 4.340 -0.000 0.000 0.205 88 Q C 0.215 176.205 176.000 -0.018 0.000 0.919 88 Q CA 0.054 55.846 55.803 -0.018 0.000 0.932 88 Q CB 0.227 28.956 28.738 -0.014 0.000 1.058 88 Q HN 0.527 nan 8.270 nan 0.000 0.517 89 L N 2.095 123.296 121.223 -0.036 0.000 2.357 89 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 89 L C 0.175 177.024 176.870 -0.036 0.000 1.080 89 L CA -0.751 54.060 54.840 -0.048 0.000 0.803 89 L CB 0.775 42.758 42.059 -0.126 0.000 1.174 89 L HN 0.178 nan 8.230 nan 0.000 0.443 90 N N -0.314 118.374 118.700 -0.021 0.000 2.434 90 N HA 0.194 4.934 4.740 -0.000 0.000 0.266 90 N C 0.541 176.039 175.510 -0.020 0.000 1.223 90 N CA -0.690 52.353 53.050 -0.011 0.000 0.972 90 N CB 0.853 39.346 38.487 0.009 0.000 1.207 90 N HN 0.439 nan 8.380 nan 0.000 0.525 91 S N -0.133 115.558 115.700 -0.014 0.000 2.365 91 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 91 S C 1.862 176.456 174.600 -0.009 0.000 1.039 91 S CA 1.548 59.736 58.200 -0.019 0.000 1.033 91 S CB -0.717 62.473 63.200 -0.016 0.000 0.887 91 S HN 0.708 nan 8.310 nan 0.000 0.447 92 S N 1.161 116.867 115.700 0.011 0.000 2.359 92 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 92 S C 2.063 176.689 174.600 0.042 0.000 1.035 92 S CA 1.883 60.102 58.200 0.033 0.000 1.018 92 S CB -0.529 62.702 63.200 0.051 0.000 0.876 92 S HN 0.461 nan 8.310 nan 0.000 0.448 93 S N 1.406 117.124 115.700 0.031 0.000 2.368 93 S HA 0.074 4.543 4.470 -0.000 0.000 0.224 93 S C 1.825 176.321 174.600 -0.173 0.000 1.029 93 S CA 1.261 59.458 58.200 -0.005 0.000 0.988 93 S CB -0.584 62.616 63.200 0.000 0.000 0.838 93 S HN 0.462 nan 8.310 nan 0.000 0.462 94 L N 1.478 122.620 121.223 -0.136 0.000 1.990 94 L HA -0.274 4.065 4.340 -0.000 0.000 0.213 94 L C 2.802 179.694 176.870 0.037 0.000 1.072 94 L CA 1.585 56.379 54.840 -0.078 0.000 0.755 94 L CB -0.629 41.406 42.059 -0.039 0.000 0.889 94 L HN 0.380 nan 8.230 nan 0.000 0.432 95 Q N -0.394 119.418 119.800 0.020 0.000 2.077 95 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 95 Q C 2.268 178.324 176.000 0.092 0.000 0.989 95 Q CA 1.949 57.782 55.803 0.050 0.000 0.853 95 Q CB -0.239 28.514 28.738 0.024 0.000 0.907 95 Q HN 0.362 nan 8.270 nan 0.000 0.418 96 K N 0.522 120.974 120.400 0.087 0.000 2.063 96 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 96 K C 2.064 178.757 176.600 0.155 0.000 1.048 96 K CA 1.024 57.397 56.287 0.144 0.000 0.928 96 K CB -0.148 32.486 32.500 0.223 0.000 0.713 96 K HN 0.083 nan 8.250 nan 0.000 0.442 97 L N 0.755 121.994 121.223 0.027 0.000 1.955 97 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 97 L C 1.987 178.803 176.870 -0.091 0.000 1.072 97 L CA 1.858 56.639 54.840 -0.098 0.000 0.755 97 L CB -0.847 40.974 42.059 -0.396 0.000 0.888 97 L HN 0.169 nan 8.230 nan 0.000 0.432 98 F N -0.292 119.596 119.950 -0.102 0.000 2.216 98 F HA -0.167 4.359 4.527 -0.000 0.000 0.300 98 F C 2.733 178.516 175.800 -0.028 0.000 1.085 98 F CA 1.556 59.510 58.000 -0.077 0.000 1.326 98 F CB -0.350 38.607 39.000 -0.072 0.000 1.027 98 F HN 0.124 nan 8.300 nan 0.000 0.497 99 R N 0.651 121.247 120.500 0.161 0.000 2.120 99 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 99 R C 1.729 178.084 176.300 0.092 0.000 1.123 99 R CA 1.655 57.824 56.100 0.114 0.000 0.975 99 R CB -0.163 30.200 30.300 0.105 0.000 0.866 99 R HN 0.320 nan 8.270 nan 0.000 0.446 100 E N -0.779 119.479 120.200 0.098 0.000 2.340 100 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 100 E C 1.792 178.426 176.600 0.056 0.000 0.996 100 E CA 0.464 56.934 56.400 0.116 0.000 0.869 100 E CB 0.493 30.329 29.700 0.228 0.000 0.835 100 E HN 0.133 nan 8.360 nan 0.000 0.493 101 V N 1.200 121.079 119.914 -0.060 0.000 2.295 101 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 101 V C 2.201 178.241 176.094 -0.090 0.000 1.049 101 V CA 1.675 63.880 62.300 -0.158 0.000 1.024 101 V CB -0.469 31.151 31.823 -0.338 0.000 0.648 101 V HN 0.174 nan 8.190 nan 0.000 0.447 102 R N -0.376 120.112 120.500 -0.020 0.000 2.117 102 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 102 R C 2.245 178.560 176.300 0.025 0.000 1.143 102 R CA 1.792 57.902 56.100 0.017 0.000 0.968 102 R CB -0.460 29.875 30.300 0.059 0.000 0.863 102 R HN 0.456 nan 8.270 nan 0.000 0.444 103 I N 0.179 120.772 120.570 0.039 0.000 2.252 103 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 103 I C 2.463 178.607 176.117 0.044 0.000 1.102 103 I CA 1.235 62.567 61.300 0.053 0.000 1.385 103 I CB -0.100 37.946 38.000 0.075 0.000 1.064 103 I HN 0.208 nan 8.210 nan 0.000 0.414 104 M N 0.169 119.783 119.600 0.023 0.000 2.108 104 M HA -0.276 4.204 4.480 -0.000 0.000 0.261 104 M C 2.218 178.509 176.300 -0.014 0.000 1.066 104 M CA 1.927 57.229 55.300 0.002 0.000 1.107 104 M CB -0.211 32.366 32.600 -0.038 0.000 1.356 104 M HN 0.066 nan 8.290 nan 0.000 0.406 105 K N -0.987 119.372 120.400 -0.068 0.000 2.147 105 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 105 K C 1.692 178.403 176.600 0.185 0.000 1.049 105 K CA 1.094 57.377 56.287 -0.006 0.000 0.936 105 K CB -0.198 32.276 32.500 -0.044 0.000 0.722 105 K HN 0.208 nan 8.250 nan 0.000 0.446 106 V N 1.321 121.312 119.914 0.127 0.000 3.406 106 V HA 0.052 4.172 4.120 -0.000 0.000 0.263 106 V C 0.245 176.443 176.094 0.172 0.000 1.172 106 V CA 0.345 62.731 62.300 0.143 0.000 1.140 106 V CB 0.004 31.885 31.823 0.097 0.000 0.784 106 V HN 0.124 nan 8.190 nan 0.000 0.467 107 L N 2.191 123.510 121.223 0.160 0.000 2.283 107 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 107 L C -0.085 176.903 176.870 0.197 0.000 1.073 107 L CA 0.079 55.045 54.840 0.211 0.000 0.822 107 L CB 0.412 42.529 42.059 0.098 0.000 1.186 107 L HN 0.196 nan 8.230 nan 0.000 0.436 108 N N 2.525 121.360 118.700 0.226 0.000 2.746 108 N HA 0.220 4.960 4.740 -0.000 0.000 0.250 108 N C -1.156 174.313 175.510 -0.067 0.000 1.146 108 N CA -0.385 52.738 53.050 0.121 0.000 0.828 108 N CB 0.412 39.003 38.487 0.172 0.000 1.158 108 N HN 0.482 nan 8.380 nan 0.000 0.519 109 H N 2.704 121.589 119.070 -0.308 0.000 2.806 109 H HA 0.383 4.939 4.556 -0.000 0.000 0.367 109 H C -2.241 172.872 175.328 -0.357 0.000 1.136 109 H CA -1.808 53.871 56.048 -0.615 0.000 1.178 109 H CB 2.650 31.807 29.762 -1.008 0.000 1.718 109 H HN 0.311 nan 8.280 nan 0.000 0.540 110 P HA -0.035 nan 4.420 nan 0.000 0.225 110 P C -0.091 177.216 177.300 0.012 0.000 1.148 110 P CA 1.016 64.022 63.100 -0.157 0.000 0.779 110 P CB 0.522 32.067 31.700 -0.259 0.000 0.780 111 N N -1.090 117.721 118.700 0.185 0.000 2.200 111 N HA 0.237 4.977 4.740 -0.000 0.000 0.224 111 N C 0.076 175.591 175.510 0.008 0.000 1.179 111 N CA -0.215 52.878 53.050 0.072 0.000 0.877 111 N CB 0.574 39.086 38.487 0.042 0.000 1.072 111 N HN 0.103 nan 8.380 nan 0.000 0.519 112 I N 1.407 121.984 120.570 0.012 0.000 2.441 112 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 112 I C 0.238 176.369 176.117 0.024 0.000 0.994 112 I CA -1.278 60.025 61.300 0.004 0.000 1.144 112 I CB 1.890 39.847 38.000 -0.072 0.000 1.314 112 I HN -0.174 nan 8.210 nan 0.000 0.445 113 V N 5.743 125.673 119.914 0.027 0.000 2.673 113 V HA 0.197 4.317 4.120 -0.000 0.000 0.303 113 V C 0.087 176.154 176.094 -0.045 0.000 1.046 113 V CA 0.103 62.392 62.300 -0.019 0.000 1.126 113 V CB 0.841 32.641 31.823 -0.038 0.000 0.934 113 V HN 0.648 nan 8.190 nan 0.000 0.487 114 K N 4.395 124.727 120.400 -0.114 0.000 2.130 114 K HA 0.466 4.786 4.320 -0.000 0.000 0.268 114 K C -0.678 175.688 176.600 -0.392 0.000 0.983 114 K CA -0.766 55.439 56.287 -0.136 0.000 0.893 114 K CB 1.533 34.050 32.500 0.029 0.000 1.066 114 K HN 0.837 nan 8.250 nan 0.000 0.450 115 L N 3.308 124.437 121.223 -0.157 0.000 2.350 115 L HA 0.254 4.593 4.340 -0.000 0.000 0.275 115 L C 0.148 177.115 176.870 0.162 0.000 1.099 115 L CA 0.452 55.214 54.840 -0.129 0.000 0.808 115 L CB 0.402 42.387 42.059 -0.123 0.000 1.149 115 L HN 0.554 nan 8.230 nan 0.000 0.442 116 F N 1.263 121.356 119.950 0.238 0.000 2.557 116 F HA 0.399 4.926 4.527 -0.000 0.000 0.278 116 F C 0.716 176.714 175.800 0.331 0.000 1.051 116 F CA -0.091 58.066 58.000 0.262 0.000 1.357 116 F CB -0.049 39.056 39.000 0.175 0.000 1.104 116 F HN 0.582 nan 8.300 nan 0.000 0.654 117 E N -0.695 119.765 120.200 0.433 0.000 2.423 117 E HA 0.554 4.903 4.350 -0.000 0.000 0.280 117 E C -1.982 174.726 176.600 0.181 0.000 1.030 117 E CA -0.457 56.160 56.400 0.362 0.000 0.812 117 E CB 2.602 32.526 29.700 0.373 0.000 1.313 117 E HN -0.249 nan 8.360 nan 0.000 0.456 118 V N 3.344 123.365 119.914 0.177 0.000 2.447 118 V HA 0.401 4.521 4.120 -0.000 0.000 0.292 118 V C -0.727 175.449 176.094 0.137 0.000 1.021 118 V CA -0.504 61.850 62.300 0.090 0.000 0.850 118 V CB 1.204 33.037 31.823 0.016 0.000 1.005 118 V HN 0.496 nan 8.190 nan 0.000 0.426 119 I N 4.140 124.801 120.570 0.153 0.000 2.312 119 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 119 I C 0.157 176.420 176.117 0.244 0.000 1.008 119 I CA -0.000 61.404 61.300 0.173 0.000 1.226 119 I CB 1.360 39.415 38.000 0.091 0.000 1.371 119 I HN 0.599 nan 8.210 nan 0.000 0.468 120 E N 6.080 126.397 120.200 0.194 0.000 2.182 120 E HA 0.352 4.702 4.350 -0.000 0.000 0.258 120 E C -0.302 176.398 176.600 0.166 0.000 0.879 120 E CA -0.477 56.040 56.400 0.195 0.000 0.754 120 E CB 1.241 31.064 29.700 0.206 0.000 1.162 120 E HN 0.738 nan 8.360 nan 0.000 0.419 121 T N 0.912 115.575 114.554 0.183 0.000 2.924 121 T HA 0.147 4.497 4.350 -0.000 0.000 0.301 121 T C 1.140 175.895 174.700 0.091 0.000 1.120 121 T CA -0.120 62.062 62.100 0.135 0.000 0.940 121 T CB 0.842 69.809 68.868 0.165 0.000 1.591 121 T HN 0.444 nan 8.240 nan 0.000 0.578 122 E N 0.215 120.456 120.200 0.067 0.000 2.072 122 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 122 E C 1.722 178.340 176.600 0.030 0.000 0.982 122 E CA 1.408 57.832 56.400 0.040 0.000 0.803 122 E CB -0.112 29.606 29.700 0.030 0.000 0.755 122 E HN 0.670 nan 8.360 nan 0.000 0.453 123 K N -0.932 119.489 120.400 0.034 0.000 2.374 123 K HA 0.226 4.546 4.320 -0.000 0.000 0.202 123 K C -0.624 175.969 176.600 -0.012 0.000 1.040 123 K CA 0.169 56.462 56.287 0.010 0.000 1.085 123 K CB 1.358 33.862 32.500 0.008 0.000 0.873 123 K HN -0.047 nan 8.250 nan 0.000 0.539 124 T N 0.833 115.388 114.554 0.001 0.000 2.923 124 T HA 0.404 4.754 4.350 -0.000 0.000 0.311 124 T C -1.773 172.876 174.700 -0.085 0.000 1.183 124 T CA -0.696 61.344 62.100 -0.101 0.000 1.020 124 T CB 2.166 70.934 68.868 -0.166 0.000 1.165 124 T HN -0.061 nan 8.240 nan 0.000 0.482 125 L N 2.692 123.772 121.223 -0.238 0.000 2.362 125 L HA 0.732 5.072 4.340 -0.000 0.000 0.275 125 L C -1.931 174.751 176.870 -0.315 0.000 0.998 125 L CA -0.538 54.204 54.840 -0.164 0.000 0.820 125 L CB 1.026 42.959 42.059 -0.211 0.000 1.270 125 L HN 0.643 nan 8.230 nan 0.000 0.415 126 Y N 5.049 125.303 120.300 -0.077 0.000 2.393 126 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 126 Y C -0.632 175.197 175.900 -0.117 0.000 0.988 126 Y CA -0.886 57.166 58.100 -0.080 0.000 1.078 126 Y CB 1.740 40.173 38.460 -0.045 0.000 1.203 126 Y HN 0.349 nan 8.280 nan 0.000 0.453 127 L N 4.311 125.540 121.223 0.010 0.000 2.353 127 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 127 L C -1.051 175.795 176.870 -0.041 0.000 1.003 127 L CA -0.868 53.940 54.840 -0.053 0.000 0.862 127 L CB 1.151 43.145 42.059 -0.108 0.000 1.221 127 L HN 0.365 nan 8.230 nan 0.000 0.430 128 V N 5.034 124.912 119.914 -0.059 0.000 2.461 128 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 128 V C 0.339 176.410 176.094 -0.038 0.000 1.047 128 V CA -0.194 62.060 62.300 -0.076 0.000 0.955 128 V CB 1.188 32.898 31.823 -0.188 0.000 0.988 128 V HN 0.805 nan 8.190 nan 0.000 0.471 129 M N 1.886 121.433 119.600 -0.089 0.000 2.569 129 M HA 0.622 5.101 4.480 -0.000 0.000 0.279 129 M C -0.485 175.614 176.300 -0.335 0.000 1.253 129 M CA -0.793 54.308 55.300 -0.331 0.000 0.867 129 M CB 2.105 34.593 32.600 -0.186 0.000 1.727 129 M HN 0.523 nan 8.290 nan 0.000 0.467 130 E N 2.125 121.915 120.200 -0.683 0.000 2.729 130 E HA -0.081 4.269 4.350 -0.000 0.000 0.246 130 E C -1.717 174.870 176.600 -0.022 0.000 0.984 130 E CA 0.260 56.502 56.400 -0.263 0.000 0.951 130 E CB 0.315 29.882 29.700 -0.222 0.000 0.914 130 E HN 0.562 nan 8.360 nan 0.000 0.509 131 Y N 3.633 123.920 120.300 -0.021 0.000 2.304 131 Y HA 0.431 4.981 4.550 -0.000 0.000 0.328 131 Y C -0.644 175.250 175.900 -0.011 0.000 1.123 131 Y CA -0.651 57.444 58.100 -0.008 0.000 1.218 131 Y CB 1.133 39.606 38.460 0.021 0.000 1.207 131 Y HN 0.461 nan 8.280 nan 0.000 0.495 132 A N 4.820 127.130 122.820 -0.850 0.000 2.412 132 A HA 0.358 4.678 4.320 -0.000 0.000 0.334 132 A C 0.971 178.006 177.584 -0.915 0.000 1.419 132 A CA -0.035 51.607 52.037 -0.657 0.000 0.930 132 A CB -0.407 18.398 19.000 -0.325 0.000 1.149 132 A HN 1.035 nan 8.150 nan 0.000 0.515 133 S N 2.327 117.581 115.700 -0.744 0.000 2.365 133 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 133 S C 1.736 176.266 174.600 -0.116 0.000 1.039 133 S CA 1.696 59.740 58.200 -0.259 0.000 1.033 133 S CB -0.761 62.494 63.200 0.092 0.000 0.887 133 S HN 1.192 nan 8.310 nan 0.000 0.447 134 G N 1.421 110.156 108.800 -0.109 0.000 2.916 134 G HA2 0.407 4.367 3.960 -0.000 0.000 0.205 134 G HA3 0.407 4.367 3.960 -0.000 0.000 0.205 134 G C 0.924 175.811 174.900 -0.022 0.000 1.163 134 G CA 0.234 45.310 45.100 -0.039 0.000 0.821 134 G HN 1.178 nan 8.290 nan 0.000 0.515 135 G N -0.084 108.684 108.800 -0.052 0.000 2.641 135 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.254 135 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.254 135 G C -0.197 174.705 174.900 0.004 0.000 1.315 135 G CA -0.110 44.987 45.100 -0.004 0.000 0.907 135 G HN 0.551 nan 8.290 nan 0.000 0.572 136 E N -0.996 119.240 120.200 0.059 0.000 2.277 136 E HA 0.435 4.785 4.350 -0.000 0.000 0.274 136 E C 1.227 177.898 176.600 0.119 0.000 1.022 136 E CA -0.523 55.925 56.400 0.081 0.000 0.853 136 E CB 1.980 31.762 29.700 0.136 0.000 1.086 136 E HN 0.317 nan 8.360 nan 0.000 0.397 137 V N 2.260 122.231 119.914 0.097 0.000 2.913 137 V HA -0.206 3.914 4.120 -0.000 0.000 0.260 137 V C 1.482 177.693 176.094 0.195 0.000 1.098 137 V CA 1.450 63.820 62.300 0.116 0.000 1.121 137 V CB -0.633 31.227 31.823 0.062 0.000 0.714 137 V HN 0.684 nan 8.190 nan 0.000 0.487 138 F N 1.179 121.167 119.950 0.064 0.000 2.113 138 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 138 F C 2.176 178.018 175.800 0.071 0.000 1.103 138 F CA 1.856 59.898 58.000 0.070 0.000 1.248 138 F CB -0.002 39.028 39.000 0.050 0.000 0.999 138 F HN 0.200 nan 8.300 nan 0.000 0.475 139 D N -1.074 119.350 120.400 0.040 0.000 2.269 139 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 139 D C 1.631 177.887 176.300 -0.073 0.000 0.963 139 D CA 0.904 54.858 54.000 -0.077 0.000 0.864 139 D CB -0.335 40.505 40.800 0.067 0.000 0.936 139 D HN 0.432 nan 8.370 nan 0.000 0.505 140 Y N 0.836 121.084 120.300 -0.086 0.000 2.314 140 Y HA 0.074 4.624 4.550 -0.000 0.000 0.294 140 Y C 2.073 177.939 175.900 -0.056 0.000 1.119 140 Y CA 0.720 58.802 58.100 -0.029 0.000 1.179 140 Y CB -0.021 38.479 38.460 0.067 0.000 1.025 140 Y HN -0.154 nan 8.280 nan 0.000 0.541 141 L N -1.158 120.102 121.223 0.062 0.000 2.291 141 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 141 L C 2.100 178.864 176.870 -0.176 0.000 1.120 141 L CA 0.385 55.210 54.840 -0.025 0.000 0.799 141 L CB -0.287 41.782 42.059 0.017 0.000 0.925 141 L HN 0.165 nan 8.230 nan 0.000 0.446 142 V N -0.329 119.405 119.914 -0.300 0.000 2.331 142 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 142 V C 2.466 178.385 176.094 -0.291 0.000 1.034 142 V CA 1.746 63.846 62.300 -0.334 0.000 1.027 142 V CB 0.082 31.631 31.823 -0.456 0.000 0.667 142 V HN 0.432 nan 8.190 nan 0.000 0.457 143 A N -1.855 120.728 122.820 -0.395 0.000 2.123 143 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 143 A C 1.690 178.908 177.584 -0.611 0.000 1.152 143 A CA 1.043 52.770 52.037 -0.516 0.000 0.728 143 A CB -0.305 18.303 19.000 -0.654 0.000 0.814 143 A HN 0.725 nan 8.150 nan 0.000 0.464 144 H N -1.402 117.489 119.070 -0.297 0.000 3.233 144 H HA 0.329 4.885 4.556 -0.000 0.000 0.263 144 H C 1.313 176.509 175.328 -0.220 0.000 1.168 144 H CA 0.096 55.954 56.048 -0.317 0.000 1.159 144 H CB -0.157 29.257 29.762 -0.580 0.000 1.593 144 H HN 0.560 nan 8.280 nan 0.000 0.580 145 G N 2.653 111.392 108.800 -0.101 0.000 2.749 145 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 145 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 145 G C 0.258 175.132 174.900 -0.044 0.000 1.364 145 G CA -0.127 44.933 45.100 -0.067 0.000 0.888 145 G HN 0.632 nan 8.290 nan 0.000 0.566 146 R N -0.740 119.729 120.500 -0.052 0.000 2.644 146 R HA 0.238 4.578 4.340 -0.000 0.000 0.265 146 R C 0.609 176.873 176.300 -0.059 0.000 0.985 146 R CA 0.435 56.494 56.100 -0.070 0.000 1.097 146 R CB 0.143 30.352 30.300 -0.150 0.000 0.931 146 R HN 0.516 nan 8.270 nan 0.000 0.419 147 M N 2.025 121.608 119.600 -0.028 0.000 2.274 147 M HA 0.209 4.688 4.480 -0.000 0.000 0.344 147 M C 0.383 176.657 176.300 -0.043 0.000 1.161 147 M CA -0.371 54.936 55.300 0.012 0.000 1.126 147 M CB 1.507 34.151 32.600 0.073 0.000 1.522 147 M HN 0.547 nan 8.290 nan 0.000 0.461 148 K N 1.449 121.835 120.400 -0.024 0.000 2.401 148 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 148 K C 0.689 177.299 176.600 0.016 0.000 1.018 148 K CA 0.174 56.440 56.287 -0.036 0.000 0.981 148 K CB 0.648 33.134 32.500 -0.024 0.000 0.933 148 K HN 0.624 nan 8.250 nan 0.000 0.477 149 E N 2.419 122.640 120.200 0.035 0.000 2.233 149 E HA -0.270 4.079 4.350 -0.000 0.000 0.199 149 E C 1.264 177.910 176.600 0.077 0.000 1.004 149 E CA 1.614 58.109 56.400 0.158 0.000 0.819 149 E CB 0.223 30.050 29.700 0.211 0.000 0.738 149 E HN 0.419 nan 8.360 nan 0.000 0.478 150 K N 0.226 120.628 120.400 0.004 0.000 2.057 150 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 150 K C 2.070 178.669 176.600 -0.002 0.000 1.050 150 K CA 1.334 57.598 56.287 -0.039 0.000 0.935 150 K CB 0.045 32.525 32.500 -0.034 0.000 0.715 150 K HN 0.056 nan 8.250 nan 0.000 0.439 151 E N -0.275 119.944 120.200 0.032 0.000 2.285 151 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 151 E C 1.651 178.307 176.600 0.093 0.000 0.997 151 E CA 0.549 56.980 56.400 0.053 0.000 0.845 151 E CB 0.104 29.836 29.700 0.055 0.000 0.782 151 E HN 0.346 nan 8.360 nan 0.000 0.491 152 A N 1.734 124.634 122.820 0.134 0.000 1.865 152 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 152 A C 2.193 179.963 177.584 0.310 0.000 1.191 152 A CA 1.668 53.836 52.037 0.219 0.000 0.623 152 A CB -0.611 18.562 19.000 0.290 0.000 0.826 152 A HN 0.203 nan 8.150 nan 0.000 0.444 153 R N -0.431 120.216 120.500 0.245 0.000 2.117 153 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 153 R C 2.286 178.667 176.300 0.134 0.000 1.143 153 R CA 1.504 57.674 56.100 0.117 0.000 0.968 153 R CB -0.442 29.665 30.300 -0.323 0.000 0.863 153 R HN 0.486 nan 8.270 nan 0.000 0.444 154 A N 1.407 124.288 122.820 0.101 0.000 1.865 154 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 154 A C 1.917 179.557 177.584 0.094 0.000 1.191 154 A CA 1.703 53.792 52.037 0.088 0.000 0.623 154 A CB -0.341 18.697 19.000 0.062 0.000 0.826 154 A HN 0.217 nan 8.150 nan 0.000 0.444 155 K N -1.517 118.955 120.400 0.120 0.000 2.103 155 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 155 K C 1.587 178.289 176.600 0.170 0.000 1.052 155 K CA 0.915 57.268 56.287 0.111 0.000 0.945 155 K CB -0.531 32.028 32.500 0.098 0.000 0.722 155 K HN 0.508 nan 8.250 nan 0.000 0.443 156 F N 2.140 122.140 119.950 0.083 0.000 2.661 156 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 156 F C 1.980 177.839 175.800 0.100 0.000 1.137 156 F CA 0.485 58.547 58.000 0.103 0.000 1.454 156 F CB 0.163 39.282 39.000 0.198 0.000 1.103 156 F HN -0.101 nan 8.300 nan 0.000 0.577 157 R N -0.465 120.087 120.500 0.087 0.000 2.093 157 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 157 R C 2.133 178.399 176.300 -0.057 0.000 1.101 157 R CA 1.281 57.370 56.100 -0.019 0.000 0.979 157 R CB -0.273 29.998 30.300 -0.049 0.000 0.877 157 R HN 0.376 nan 8.270 nan 0.000 0.441 158 Q N 0.572 120.355 119.800 -0.028 0.000 2.016 158 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 158 Q C 2.200 178.149 176.000 -0.085 0.000 0.978 158 Q CA 1.343 57.131 55.803 -0.025 0.000 0.833 158 Q CB -0.204 28.531 28.738 -0.004 0.000 0.895 158 Q HN 0.315 nan 8.270 nan 0.000 0.427 159 I N 0.576 121.071 120.570 -0.126 0.000 2.091 159 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 159 I C 2.299 178.254 176.117 -0.271 0.000 1.061 159 I CA 1.164 62.347 61.300 -0.194 0.000 1.317 159 I CB -0.409 37.472 38.000 -0.198 0.000 1.031 159 I HN 0.018 nan 8.210 nan 0.000 0.401 160 V N -0.161 119.506 119.914 -0.413 0.000 2.594 160 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 160 V C 2.498 178.499 176.094 -0.156 0.000 1.069 160 V CA 2.057 64.161 62.300 -0.327 0.000 1.082 160 V CB -0.527 31.073 31.823 -0.372 0.000 0.680 160 V HN 0.489 nan 8.190 nan 0.000 0.469 161 S N -0.064 115.567 115.700 -0.115 0.000 2.377 161 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 161 S C 2.173 176.705 174.600 -0.113 0.000 1.030 161 S CA 1.222 59.412 58.200 -0.015 0.000 0.970 161 S CB -0.175 63.067 63.200 0.070 0.000 0.830 161 S HN 0.572 nan 8.310 nan 0.000 0.473 162 A N 1.015 123.632 122.820 -0.339 0.000 1.902 162 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 162 A C 2.315 179.677 177.584 -0.370 0.000 1.181 162 A CA 1.867 53.433 52.037 -0.786 0.000 0.623 162 A CB -1.063 17.624 19.000 -0.522 0.000 0.818 162 A HN 0.453 nan 8.150 nan 0.000 0.443 163 V N -0.078 119.729 119.914 -0.178 0.000 2.307 163 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 163 V C 2.771 178.656 176.094 -0.349 0.000 1.045 163 V CA 2.066 64.289 62.300 -0.129 0.000 1.024 163 V CB -0.698 31.045 31.823 -0.134 0.000 0.651 163 V HN 0.661 nan 8.190 nan 0.000 0.449 164 Q N -0.348 119.310 119.800 -0.237 0.000 2.096 164 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 164 Q C 2.213 178.163 176.000 -0.084 0.000 0.982 164 Q CA 2.387 58.096 55.803 -0.156 0.000 0.850 164 Q CB -0.547 28.184 28.738 -0.012 0.000 0.901 164 Q HN 0.772 nan 8.270 nan 0.000 0.422 165 Y N 0.224 120.439 120.300 -0.143 0.000 2.228 165 Y HA -0.304 4.246 4.550 -0.000 0.000 0.285 165 Y C 2.267 178.085 175.900 -0.138 0.000 1.178 165 Y CA 1.987 60.045 58.100 -0.070 0.000 1.202 165 Y CB -0.452 37.987 38.460 -0.034 0.000 0.974 165 Y HN 0.238 nan 8.280 nan 0.000 0.527 166 C N -0.704 118.406 119.300 -0.317 0.000 2.519 166 C HA -0.032 4.428 4.460 -0.000 0.000 0.281 166 C C 2.382 177.282 174.990 -0.150 0.000 1.331 166 C CA 0.940 59.739 59.018 -0.366 0.000 1.725 166 C CB -1.320 26.144 27.740 -0.459 0.000 2.079 166 C HN 0.651 nan 8.230 nan 0.000 0.496 167 H N 0.486 119.478 119.070 -0.130 0.000 2.457 167 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 167 H C 2.341 177.447 175.328 -0.370 0.000 1.092 167 H CA 1.094 57.027 56.048 -0.192 0.000 1.309 167 H CB -0.042 29.643 29.762 -0.128 0.000 1.382 167 H HN 0.620 nan 8.280 nan 0.000 0.535 168 Q N 0.991 120.684 119.800 -0.178 0.000 2.061 168 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 168 Q C 1.468 177.349 176.000 -0.198 0.000 0.984 168 Q CA 1.170 56.843 55.803 -0.216 0.000 0.846 168 Q CB 0.029 28.675 28.738 -0.154 0.000 0.902 168 Q HN 0.489 nan 8.270 nan 0.000 0.421 169 K N -0.165 120.130 120.400 -0.174 0.000 2.522 169 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 169 K C -0.584 176.126 176.600 0.183 0.000 1.026 169 K CA -0.113 56.165 56.287 -0.015 0.000 1.119 169 K CB 0.105 32.522 32.500 -0.139 0.000 0.856 169 K HN 0.094 nan 8.250 nan 0.000 0.513 170 F N 0.693 120.642 119.950 -0.002 0.000 3.039 170 F HA -0.222 4.305 4.527 -0.000 0.000 0.287 170 F C -0.259 175.569 175.800 0.047 0.000 0.956 170 F CA 0.317 58.333 58.000 0.026 0.000 0.971 170 F CB -1.588 37.418 39.000 0.011 0.000 0.943 170 F HN 0.088 nan 8.300 nan 0.000 0.766 171 I N 0.926 121.582 120.570 0.143 0.000 2.439 171 I HA 0.449 4.618 4.170 -0.000 0.000 0.283 171 I C -0.255 176.046 176.117 0.306 0.000 1.023 171 I CA -1.110 60.296 61.300 0.177 0.000 1.100 171 I CB 1.565 39.623 38.000 0.097 0.000 1.238 171 I HN -0.022 nan 8.210 nan 0.000 0.445 172 V N 4.051 124.131 119.914 0.277 0.000 2.532 172 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 172 V C 0.803 177.056 176.094 0.265 0.000 1.041 172 V CA -0.063 62.438 62.300 0.335 0.000 0.926 172 V CB 1.732 33.648 31.823 0.155 0.000 0.992 172 V HN 0.763 nan 8.190 nan 0.000 0.457 173 H N 3.989 123.129 119.070 0.116 0.000 2.307 173 H HA 0.055 4.611 4.556 -0.000 0.000 0.303 173 H C 1.740 177.001 175.328 -0.113 0.000 1.073 173 H CA 2.254 58.162 56.048 -0.234 0.000 1.338 173 H CB 0.288 29.686 29.762 -0.606 0.000 1.389 173 H HN 0.918 nan 8.280 nan 0.000 0.503 174 R N -0.845 119.770 120.500 0.192 0.000 3.884 174 R HA -0.197 4.143 4.340 -0.000 0.000 0.464 174 R C -0.275 176.145 176.300 0.199 0.000 0.963 174 R CA 1.386 57.611 56.100 0.209 0.000 1.408 174 R CB -1.246 29.128 30.300 0.123 0.000 2.054 174 R HN 0.406 nan 8.270 nan 0.000 0.522 175 D N -0.419 120.148 120.400 0.279 0.000 2.740 175 D HA 0.139 4.779 4.640 -0.000 0.000 0.305 175 D C -0.880 175.378 176.300 -0.069 0.000 1.583 175 D CA -0.346 53.737 54.000 0.139 0.000 0.790 175 D CB 0.378 41.228 40.800 0.084 0.000 1.187 175 D HN -0.047 nan 8.370 nan 0.000 0.447 176 L N 2.243 123.285 121.223 -0.302 0.000 2.540 176 L HA 0.198 4.537 4.340 -0.000 0.000 0.276 176 L C 0.545 177.088 176.870 -0.545 0.000 1.212 176 L CA 1.048 55.506 54.840 -0.636 0.000 0.893 176 L CB -0.092 41.696 42.059 -0.450 0.000 1.138 176 L HN 0.286 nan 8.230 nan 0.000 0.491 177 K N 2.381 122.382 120.400 -0.666 0.000 2.711 177 K HA 0.549 4.869 4.320 -0.000 0.000 0.294 177 K C -0.050 176.182 176.600 -0.613 0.000 1.037 177 K CA -0.242 55.400 56.287 -1.076 0.000 0.858 177 K CB 0.420 32.410 32.500 -0.850 0.000 1.521 177 K HN 0.205 nan 8.250 nan 0.000 0.386 178 A N 0.780 123.313 122.820 -0.479 0.000 1.972 178 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 178 A C 1.414 178.998 177.584 -0.000 0.000 1.169 178 A CA 1.864 53.870 52.037 -0.053 0.000 0.635 178 A CB -0.773 18.374 19.000 0.245 0.000 0.810 178 A HN 0.775 nan 8.150 nan 0.000 0.446 179 E N -0.136 120.014 120.200 -0.083 0.000 2.472 179 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 179 E C 1.333 177.877 176.600 -0.093 0.000 1.046 179 E CA 0.971 57.316 56.400 -0.092 0.000 0.871 179 E CB -0.325 29.239 29.700 -0.226 0.000 0.806 179 E HN 0.798 nan 8.360 nan 0.000 0.533 180 N N -0.771 117.845 118.700 -0.141 0.000 2.322 180 N HA 0.137 4.877 4.740 -0.000 0.000 0.181 180 N C -0.549 174.888 175.510 -0.121 0.000 1.088 180 N CA -0.172 52.791 53.050 -0.145 0.000 0.885 180 N CB 0.493 38.839 38.487 -0.235 0.000 1.013 180 N HN 0.031 nan 8.380 nan 0.000 0.472 181 L N 2.633 123.791 121.223 -0.107 0.000 2.312 181 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 181 L C -0.194 176.648 176.870 -0.047 0.000 1.091 181 L CA -0.158 54.637 54.840 -0.075 0.000 0.846 181 L CB 0.325 42.348 42.059 -0.061 0.000 1.219 181 L HN 0.002 nan 8.230 nan 0.000 0.439 182 L N 3.924 125.114 121.223 -0.055 0.000 2.469 182 L HA 0.567 4.907 4.340 -0.000 0.000 0.253 182 L C -0.107 176.716 176.870 -0.078 0.000 1.143 182 L CA -0.720 54.081 54.840 -0.065 0.000 0.804 182 L CB 1.050 43.058 42.059 -0.085 0.000 1.214 182 L HN 0.459 nan 8.230 nan 0.000 0.476 183 L N 0.068 121.231 121.223 -0.100 0.000 2.422 183 L HA 0.376 4.716 4.340 -0.000 0.000 0.264 183 L C -1.082 175.718 176.870 -0.117 0.000 0.984 183 L CA -0.947 53.828 54.840 -0.109 0.000 0.819 183 L CB 2.200 44.177 42.059 -0.138 0.000 1.330 183 L HN 0.593 nan 8.230 nan 0.000 0.410 184 D N 1.345 121.693 120.400 -0.087 0.000 2.437 184 D HA 0.304 4.944 4.640 -0.000 0.000 0.259 184 D C 0.820 177.094 176.300 -0.044 0.000 1.118 184 D CA -0.550 53.407 54.000 -0.071 0.000 1.017 184 D CB 1.484 42.267 40.800 -0.028 0.000 1.120 184 D HN 0.529 nan 8.370 nan 0.000 0.541 185 A N -0.056 122.755 122.820 -0.015 0.000 2.272 185 A HA -0.126 4.194 4.320 -0.000 0.000 0.213 185 A C 0.889 178.482 177.584 0.014 0.000 1.183 185 A CA 1.024 53.069 52.037 0.013 0.000 0.719 185 A CB -0.486 18.539 19.000 0.041 0.000 0.771 185 A HN 0.542 nan 8.150 nan 0.000 0.484 186 D N -1.333 119.069 120.400 0.004 0.000 2.469 186 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 186 D C 0.088 176.377 176.300 -0.018 0.000 1.135 186 D CA 0.068 54.071 54.000 0.005 0.000 0.834 186 D CB 0.374 41.186 40.800 0.020 0.000 1.009 186 D HN 0.231 nan 8.370 nan 0.000 0.507 187 M N 0.829 120.402 119.600 -0.046 0.000 2.588 187 M HA -0.166 4.314 4.480 -0.000 0.000 0.211 187 M C -1.029 175.228 176.300 -0.071 0.000 0.450 187 M CA 0.479 55.724 55.300 -0.093 0.000 0.601 187 M CB -2.305 30.230 32.600 -0.107 0.000 2.236 187 M HN -0.017 nan 8.290 nan 0.000 0.787 188 N N 1.178 119.850 118.700 -0.047 0.000 2.400 188 N HA 0.526 5.266 4.740 -0.000 0.000 0.288 188 N C 0.310 175.797 175.510 -0.038 0.000 1.024 188 N CA -0.641 52.393 53.050 -0.028 0.000 0.894 188 N CB 1.502 39.989 38.487 -0.002 0.000 1.173 188 N HN 0.242 nan 8.380 nan 0.000 0.487 189 I N 1.598 122.148 120.570 -0.032 0.000 2.815 189 I HA -0.073 4.096 4.170 -0.000 0.000 0.291 189 I C 0.717 176.817 176.117 -0.029 0.000 1.209 189 I CA 0.792 62.070 61.300 -0.037 0.000 1.431 189 I CB -0.045 37.937 38.000 -0.029 0.000 1.351 189 I HN 0.222 nan 8.210 nan 0.000 0.585 190 K N 7.216 127.595 120.400 -0.036 0.000 2.895 190 K HA 0.429 4.749 4.320 -0.000 0.000 0.191 190 K C -0.423 176.167 176.600 -0.017 0.000 1.117 190 K CA -0.507 55.766 56.287 -0.024 0.000 0.988 190 K CB 1.046 33.525 32.500 -0.037 0.000 1.181 190 K HN 0.458 nan 8.250 nan 0.000 0.598 191 I N 1.740 122.311 120.570 0.002 0.000 2.845 191 I HA -0.093 4.077 4.170 -0.000 0.000 0.296 191 I C 0.786 176.954 176.117 0.085 0.000 1.216 191 I CA 0.500 61.815 61.300 0.026 0.000 1.438 191 I CB 0.364 38.419 38.000 0.091 0.000 1.342 191 I HN 0.408 nan 8.210 nan 0.000 0.577 192 A N 3.822 126.673 122.820 0.053 0.000 2.437 192 A HA 0.610 4.930 4.320 -0.000 0.000 0.292 192 A C -0.205 177.425 177.584 0.076 0.000 1.173 192 A CA -0.524 51.548 52.037 0.058 0.000 0.785 192 A CB 1.023 20.017 19.000 -0.009 0.000 1.351 192 A HN 0.776 nan 8.150 nan 0.000 0.431 193 D N -1.299 119.099 120.400 -0.003 0.000 2.800 193 D HA -0.176 4.464 4.640 -0.000 0.000 0.232 193 D C 0.069 176.193 176.300 -0.292 0.000 1.137 193 D CA 1.367 55.290 54.000 -0.128 0.000 0.718 193 D CB -1.718 38.989 40.800 -0.154 0.000 1.084 193 D HN 0.494 nan 8.370 nan 0.000 0.432 194 F N -0.169 119.686 119.950 -0.159 0.000 2.335 194 F HA 0.162 4.689 4.527 -0.000 0.000 0.296 194 F C 2.272 177.970 175.800 -0.170 0.000 1.091 194 F CA 1.312 59.183 58.000 -0.215 0.000 1.399 194 F CB 0.406 39.391 39.000 -0.024 0.000 1.067 194 F HN 0.212 nan 8.300 nan 0.000 0.520 195 G N -0.788 108.089 108.800 0.128 0.000 2.598 195 G HA2 0.040 4.000 3.960 -0.000 0.000 0.225 195 G HA3 0.040 4.000 3.960 -0.000 0.000 0.225 195 G C -0.561 174.404 174.900 0.108 0.000 1.631 195 G CA -0.077 45.091 45.100 0.114 0.000 0.821 195 G HN 0.077 nan 8.290 nan 0.000 0.610 196 F N 1.608 121.556 119.950 -0.003 0.000 2.397 196 F HA 0.751 5.278 4.527 -0.000 0.000 0.331 196 F C -0.008 175.782 175.800 -0.017 0.000 1.090 196 F CA -1.232 56.780 58.000 0.020 0.000 1.065 196 F CB 2.218 41.248 39.000 0.051 0.000 1.184 196 F HN 0.148 nan 8.300 nan 0.000 0.499 197 S N 3.436 118.534 115.700 -1.003 0.000 2.480 197 S HA 0.309 4.779 4.470 -0.000 0.000 0.286 197 S C -0.056 173.950 174.600 -0.990 0.000 1.180 197 S CA -0.684 57.055 58.200 -0.768 0.000 1.075 197 S CB 0.251 63.162 63.200 -0.481 0.000 0.996 197 S HN 0.790 nan 8.310 nan 0.000 0.487 198 N N 2.894 121.288 118.700 -0.511 0.000 2.597 198 N HA 0.163 4.903 4.740 -0.000 0.000 0.269 198 N C 0.644 176.025 175.510 -0.214 0.000 1.204 198 N CA -0.121 52.750 53.050 -0.297 0.000 0.947 198 N CB 0.257 38.673 38.487 -0.118 0.000 1.258 198 N HN 0.792 nan 8.380 nan 0.000 0.508 199 E N -0.256 119.784 120.200 -0.267 0.000 2.552 199 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 199 E C -0.804 175.659 176.600 -0.228 0.000 0.970 199 E CA -0.277 55.997 56.400 -0.210 0.000 1.571 199 E CB 0.157 29.738 29.700 -0.200 0.000 2.223 199 E HN 0.158 nan 8.360 nan 0.000 1.018 200 F N 2.621 122.288 119.950 -0.472 0.000 2.385 200 F HA 0.479 5.005 4.527 -0.000 0.000 0.360 200 F C -0.251 175.225 175.800 -0.541 0.000 1.122 200 F CA -0.232 57.450 58.000 -0.529 0.000 1.090 200 F CB 1.749 40.390 39.000 -0.599 0.000 1.150 200 F HN -0.170 nan 8.300 nan 0.000 0.472 201 T N 5.927 119.899 114.554 -0.970 0.000 2.845 201 T HA 0.310 4.660 4.350 -0.000 0.000 0.288 201 T C 0.116 174.006 174.700 -1.350 0.000 0.980 201 T CA -0.433 61.155 62.100 -0.853 0.000 1.071 201 T CB 0.247 68.881 68.868 -0.389 0.000 0.941 201 T HN 0.430 nan 8.240 nan 0.000 0.487 202 F N 4.126 123.615 119.950 -0.769 0.000 2.665 202 F HA 0.329 4.856 4.527 -0.000 0.000 0.360 202 F C 1.886 177.527 175.800 -0.265 0.000 1.168 202 F CA 0.397 58.049 58.000 -0.581 0.000 1.366 202 F CB -0.691 38.218 39.000 -0.152 0.000 1.592 202 F HN 0.968 nan 8.300 nan 0.000 0.610 203 G N -0.012 108.658 108.800 -0.216 0.000 2.194 203 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 203 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 203 G C 1.225 176.103 174.900 -0.037 0.000 0.987 203 G CA 0.227 45.310 45.100 -0.028 0.000 0.635 203 G HN 0.444 nan 8.290 nan 0.000 0.520 204 N N 0.179 118.836 118.700 -0.072 0.000 2.392 204 N HA 0.091 4.831 4.740 -0.000 0.000 0.177 204 N C 1.019 176.498 175.510 -0.053 0.000 1.066 204 N CA 0.810 53.834 53.050 -0.043 0.000 0.895 204 N CB 0.303 38.773 38.487 -0.028 0.000 0.988 204 N HN 0.459 nan 8.380 nan 0.000 0.457 205 K N 0.565 120.912 120.400 -0.089 0.000 2.246 205 K HA 0.470 4.790 4.320 -0.000 0.000 0.239 205 K C -0.066 176.498 176.600 -0.060 0.000 1.089 205 K CA -0.669 55.574 56.287 -0.073 0.000 0.892 205 K CB 0.807 33.252 32.500 -0.091 0.000 1.334 205 K HN -0.147 nan 8.250 nan 0.000 0.507 206 L N 2.690 123.886 121.223 -0.045 0.000 2.407 206 L HA 0.215 4.555 4.340 -0.000 0.000 0.261 206 L C -0.432 176.419 176.870 -0.031 0.000 1.108 206 L CA -0.626 54.204 54.840 -0.016 0.000 0.995 206 L CB 0.078 42.137 42.059 -0.000 0.000 1.349 206 L HN 0.223 nan 8.230 nan 0.000 0.423 207 D N 2.149 122.512 120.400 -0.062 0.000 2.458 207 D HA -0.030 4.610 4.640 -0.000 0.000 0.243 207 D C 0.819 177.097 176.300 -0.036 0.000 1.146 207 D CA 0.379 54.284 54.000 -0.159 0.000 0.877 207 D CB 1.594 42.169 40.800 -0.375 0.000 1.176 207 D HN 0.524 nan 8.370 nan 0.000 0.461 208 E N 0.921 121.087 120.200 -0.056 0.000 2.442 208 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 208 E C 0.135 176.852 176.600 0.196 0.000 1.030 208 E CA -0.227 56.216 56.400 0.072 0.000 0.869 208 E CB -0.044 29.666 29.700 0.015 0.000 0.857 208 E HN 0.443 nan 8.360 nan 0.000 0.505 209 F N -0.482 119.448 119.950 -0.034 0.000 3.105 209 F HA -0.291 4.236 4.527 -0.000 0.000 0.280 209 F C 0.337 176.107 175.800 -0.050 0.000 0.894 209 F CA -0.155 57.819 58.000 -0.044 0.000 0.992 209 F CB -2.523 36.452 39.000 -0.041 0.000 1.047 209 F HN 0.093 nan 8.300 nan 0.000 0.607 210 C N 1.934 121.249 119.300 0.026 0.000 2.409 210 C HA 0.292 4.752 4.460 -0.000 0.000 0.399 210 C C 1.758 176.709 174.990 -0.064 0.000 1.505 210 C CA 1.536 60.535 59.018 -0.031 0.000 1.435 210 C CB -0.732 26.956 27.740 -0.087 0.000 2.462 210 C HN 1.170 nan 8.230 nan 0.000 0.619 211 G N 3.852 112.634 108.800 -0.030 0.000 2.213 211 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 211 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 211 G C 1.161 176.168 174.900 0.179 0.000 0.991 211 G CA 0.471 45.574 45.100 0.005 0.000 0.629 211 G HN 0.647 nan 8.290 nan 0.000 0.517 212 S N 1.663 117.453 115.700 0.151 0.000 2.345 212 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 212 S C 0.215 174.951 174.600 0.226 0.000 1.031 212 S CA 1.862 60.180 58.200 0.197 0.000 0.996 212 S CB -0.792 62.509 63.200 0.169 0.000 0.882 212 S HN 0.502 nan 8.310 nan 0.000 0.445 213 P HA -0.075 nan 4.420 nan 0.000 0.216 213 P C -1.582 175.814 177.300 0.159 0.000 1.153 213 P CA 1.628 64.815 63.100 0.145 0.000 0.858 213 P CB -1.053 30.712 31.700 0.108 0.000 0.789 214 P HA -0.103 nan 4.420 nan 0.000 0.223 214 P C 0.759 178.039 177.300 -0.034 0.000 1.151 214 P CA 1.208 64.274 63.100 -0.057 0.000 0.787 214 P CB -0.524 31.010 31.700 -0.276 0.000 0.788 215 Y N -0.590 119.835 120.300 0.209 0.000 2.511 215 Y HA 0.319 4.869 4.550 -0.000 0.000 0.279 215 Y C 1.427 177.534 175.900 0.346 0.000 1.157 215 Y CA -0.513 57.742 58.100 0.258 0.000 1.300 215 Y CB -0.803 37.743 38.460 0.143 0.000 1.052 215 Y HN -0.162 nan 8.280 nan 0.000 0.529 216 A N 1.333 124.370 122.820 0.362 0.000 2.511 216 A HA 0.501 4.821 4.320 -0.000 0.000 0.242 216 A C 0.590 178.201 177.584 0.045 0.000 1.069 216 A CA -0.051 52.125 52.037 0.232 0.000 0.763 216 A CB -0.190 18.849 19.000 0.064 0.000 1.001 216 A HN 0.347 nan 8.150 nan 0.000 0.498 217 A N 4.053 126.808 122.820 -0.109 0.000 2.371 217 A HA 0.566 4.886 4.320 -0.000 0.000 0.257 217 A C -1.197 176.050 177.584 -0.563 0.000 1.089 217 A CA -1.305 50.224 52.037 -0.847 0.000 0.794 217 A CB -0.177 18.473 19.000 -0.585 0.000 1.029 217 A HN 0.605 nan 8.150 nan 0.000 0.488 218 P HA -0.226 nan 4.420 nan 0.000 0.218 218 P C 0.867 178.073 177.300 -0.156 0.000 1.152 218 P CA 1.855 64.722 63.100 -0.388 0.000 0.857 218 P CB 0.125 31.539 31.700 -0.478 0.000 0.787 219 E N -0.826 119.256 120.200 -0.197 0.000 2.114 219 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 219 E C 1.863 178.441 176.600 -0.036 0.000 1.008 219 E CA 0.996 57.344 56.400 -0.087 0.000 0.810 219 E CB -1.189 28.445 29.700 -0.111 0.000 0.739 219 E HN 0.149 nan 8.360 nan 0.000 0.456 220 L N -0.226 120.958 121.223 -0.065 0.000 2.043 220 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 220 L C 1.408 177.987 176.870 -0.485 0.000 1.075 220 L CA 1.701 56.306 54.840 -0.391 0.000 0.752 220 L CB -0.242 41.300 42.059 -0.863 0.000 0.891 220 L HN 0.091 nan 8.230 nan 0.000 0.432 221 F N -1.237 118.651 119.950 -0.103 0.000 2.732 221 F HA 0.161 4.688 4.527 -0.000 0.000 0.303 221 F C 1.853 177.601 175.800 -0.085 0.000 1.110 221 F CA 0.134 58.071 58.000 -0.104 0.000 1.355 221 F CB -0.317 38.612 39.000 -0.119 0.000 1.081 221 F HN 0.198 nan 8.300 nan 0.000 0.565 222 Q N -0.484 119.335 119.800 0.033 0.000 2.189 222 Q HA 0.281 4.621 4.340 -0.000 0.000 0.223 222 Q C 1.377 177.368 176.000 -0.013 0.000 0.828 222 Q CA 0.332 56.142 55.803 0.011 0.000 0.967 222 Q CB 1.208 29.944 28.738 -0.003 0.000 1.139 222 Q HN 0.326 nan 8.270 nan 0.000 0.497 223 G N 1.873 110.653 108.800 -0.033 0.000 2.198 223 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 223 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 223 G C -0.120 174.764 174.900 -0.027 0.000 1.042 223 G CA 0.196 45.275 45.100 -0.036 0.000 0.791 223 G HN -0.003 nan 8.290 nan 0.000 0.502 224 K N -0.173 120.213 120.400 -0.024 0.000 2.185 224 K HA 0.452 4.772 4.320 -0.000 0.000 0.240 224 K C 0.757 177.354 176.600 -0.004 0.000 0.983 224 K CA -0.870 55.405 56.287 -0.019 0.000 0.873 224 K CB 1.061 33.544 32.500 -0.029 0.000 1.118 224 K HN 0.091 nan 8.250 nan 0.000 0.441 225 K N 1.026 121.422 120.400 -0.006 0.000 2.380 225 K HA -0.036 4.283 4.320 -0.000 0.000 0.267 225 K C -0.025 176.594 176.600 0.031 0.000 0.990 225 K CA 0.342 56.636 56.287 0.011 0.000 0.946 225 K CB 0.190 32.687 32.500 -0.004 0.000 0.937 225 K HN 0.565 nan 8.250 nan 0.000 0.491 226 Y N 1.519 121.774 120.300 -0.075 0.000 2.577 226 Y HA 0.106 4.656 4.550 -0.000 0.000 0.307 226 Y C 0.193 176.059 175.900 -0.056 0.000 0.940 226 Y CA -0.145 57.905 58.100 -0.085 0.000 1.132 226 Y CB 0.270 38.659 38.460 -0.119 0.000 1.184 226 Y HN 0.620 nan 8.280 nan 0.000 0.611 227 D N -0.372 120.026 120.400 -0.004 0.000 2.369 227 D HA 0.102 4.742 4.640 -0.000 0.000 0.231 227 D C 1.328 177.609 176.300 -0.033 0.000 0.967 227 D CA 0.717 54.724 54.000 0.011 0.000 0.905 227 D CB -0.002 40.807 40.800 0.016 0.000 1.044 227 D HN 0.459 nan 8.370 nan 0.000 0.487 228 G N 1.881 110.632 108.800 -0.081 0.000 2.699 228 G HA2 0.109 4.069 3.960 -0.000 0.000 0.246 228 G HA3 0.109 4.069 3.960 -0.000 0.000 0.246 228 G C -1.464 173.340 174.900 -0.160 0.000 1.219 228 G CA -0.640 44.401 45.100 -0.100 0.000 0.866 228 G HN -0.010 nan 8.290 nan 0.000 0.572 229 P HA -0.104 nan 4.420 nan 0.000 0.221 229 P C 1.466 178.614 177.300 -0.254 0.000 1.150 229 P CA 1.186 63.992 63.100 -0.490 0.000 0.800 229 P CB 0.142 31.266 31.700 -0.960 0.000 0.787 230 E N 0.466 120.575 120.200 -0.151 0.000 2.209 230 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 230 E C 1.885 178.474 176.600 -0.017 0.000 0.993 230 E CA 0.921 57.299 56.400 -0.037 0.000 0.819 230 E CB -1.500 28.181 29.700 -0.032 0.000 0.745 230 E HN 0.092 nan 8.360 nan 0.000 0.477 231 V N 2.326 122.152 119.914 -0.146 0.000 2.295 231 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 231 V C 1.781 177.883 176.094 0.014 0.000 1.049 231 V CA 2.352 64.505 62.300 -0.245 0.000 1.024 231 V CB -0.498 30.978 31.823 -0.579 0.000 0.648 231 V HN 0.172 nan 8.190 nan 0.000 0.447 232 D N -0.570 119.874 120.400 0.073 0.000 2.264 232 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 232 D C 2.020 178.439 176.300 0.199 0.000 0.966 232 D CA 0.896 54.999 54.000 0.172 0.000 0.864 232 D CB -0.036 40.953 40.800 0.316 0.000 0.933 232 D HN 0.334 nan 8.370 nan 0.000 0.499 233 V N 0.431 120.486 119.914 0.234 0.000 2.283 233 V HA -0.169 3.950 4.120 -0.000 0.000 0.243 233 V C 2.234 178.514 176.094 0.309 0.000 1.039 233 V CA 1.135 63.626 62.300 0.318 0.000 1.016 233 V CB -0.573 31.453 31.823 0.338 0.000 0.650 233 V HN 0.383 nan 8.190 nan 0.000 0.449 234 W N 1.395 122.772 121.300 0.128 0.000 2.302 234 W HA -0.286 4.374 4.660 -0.000 0.000 0.320 234 W C 2.537 179.100 176.519 0.074 0.000 1.241 234 W CA 2.553 59.961 57.345 0.105 0.000 1.264 234 W CB -0.590 28.907 29.460 0.060 0.000 1.154 234 W HN 0.338 nan 8.180 nan 0.000 0.483 235 S N 1.267 117.180 115.700 0.355 0.000 2.370 235 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 235 S C 1.962 176.576 174.600 0.024 0.000 1.033 235 S CA 1.770 60.120 58.200 0.250 0.000 1.011 235 S CB -0.796 62.515 63.200 0.185 0.000 0.852 235 S HN 0.284 nan 8.310 nan 0.000 0.457 236 L N 0.992 122.156 121.223 -0.098 0.000 2.012 236 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 236 L C 2.851 179.391 176.870 -0.549 0.000 1.073 236 L CA 1.306 55.984 54.840 -0.270 0.000 0.748 236 L CB -1.347 40.504 42.059 -0.347 0.000 0.891 236 L HN 0.438 nan 8.230 nan 0.000 0.431 237 G N -0.182 108.107 108.800 -0.851 0.000 2.513 237 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.219 237 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.219 237 G C 1.570 176.221 174.900 -0.415 0.000 1.160 237 G CA 1.209 45.918 45.100 -0.651 0.000 0.767 237 G HN 0.222 nan 8.290 nan 0.000 0.571 238 V N 1.147 120.867 119.914 -0.323 0.000 2.295 238 V HA -0.155 3.964 4.120 -0.000 0.000 0.246 238 V C 2.786 178.883 176.094 0.006 0.000 1.049 238 V CA 1.576 63.781 62.300 -0.157 0.000 1.024 238 V CB -0.440 31.407 31.823 0.039 0.000 0.648 238 V HN 0.400 nan 8.190 nan 0.000 0.447 239 I N -0.382 120.232 120.570 0.074 0.000 2.208 239 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 239 I C 2.471 178.559 176.117 -0.048 0.000 1.097 239 I CA 1.478 62.841 61.300 0.106 0.000 1.363 239 I CB -0.409 37.635 38.000 0.073 0.000 1.051 239 I HN 0.344 nan 8.210 nan 0.000 0.413 240 L N 0.660 121.710 121.223 -0.288 0.000 1.971 240 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 240 L C 2.496 179.150 176.870 -0.361 0.000 1.072 240 L CA 2.111 56.553 54.840 -0.662 0.000 0.758 240 L CB -1.385 40.096 42.059 -0.964 0.000 0.889 240 L HN 0.232 nan 8.230 nan 0.000 0.433 241 Y N 0.593 120.663 120.300 -0.383 0.000 2.241 241 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 241 Y C 2.558 178.340 175.900 -0.197 0.000 1.166 241 Y CA 2.069 59.986 58.100 -0.305 0.000 1.203 241 Y CB -0.649 37.585 38.460 -0.377 0.000 0.977 241 Y HN 0.517 nan 8.280 nan 0.000 0.529 242 T N -2.270 112.366 114.554 0.136 0.000 3.107 242 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 242 T C 1.566 176.301 174.700 0.059 0.000 1.096 242 T CA 0.416 62.596 62.100 0.133 0.000 1.012 242 T CB -0.471 68.489 68.868 0.152 0.000 0.977 242 T HN 0.365 nan 8.240 nan 0.000 0.527 243 L N 0.791 122.003 121.223 -0.018 0.000 2.200 243 L HA 0.184 4.524 4.340 -0.000 0.000 0.200 243 L C 2.838 179.675 176.870 -0.056 0.000 1.072 243 L CA 0.778 55.607 54.840 -0.018 0.000 0.787 243 L CB -0.247 41.791 42.059 -0.035 0.000 0.957 243 L HN 0.331 nan 8.230 nan 0.000 0.459 244 V N -3.687 116.144 119.914 -0.138 0.000 2.951 244 V HA -0.029 4.091 4.120 -0.000 0.000 0.255 244 V C 1.980 177.948 176.094 -0.210 0.000 1.088 244 V CA 1.583 63.780 62.300 -0.173 0.000 1.109 244 V CB 0.154 31.843 31.823 -0.223 0.000 0.724 244 V HN 0.462 nan 8.190 nan 0.000 0.471 245 S N -0.931 114.676 115.700 -0.155 0.000 2.604 245 S HA 0.407 4.877 4.470 -0.000 0.000 0.235 245 S C 1.750 176.356 174.600 0.010 0.000 1.043 245 S CA 0.863 59.024 58.200 -0.065 0.000 0.997 245 S CB 0.471 63.595 63.200 -0.126 0.000 0.956 245 S HN 1.824 nan 8.310 nan 0.000 0.535 246 G N 1.469 110.273 108.800 0.007 0.000 2.187 246 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.261 246 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.261 246 G C 0.149 175.079 174.900 0.051 0.000 1.000 246 G CA 0.750 45.863 45.100 0.022 0.000 0.718 246 G HN 1.745 nan 8.290 nan 0.000 0.519 247 S N -1.544 114.217 115.700 0.102 0.000 2.651 247 S HA 0.809 5.279 4.470 -0.000 0.000 0.279 247 S C -0.353 174.296 174.600 0.081 0.000 1.148 247 S CA -1.153 57.103 58.200 0.093 0.000 0.837 247 S CB 2.019 65.278 63.200 0.098 0.000 1.138 247 S HN 0.673 nan 8.310 nan 0.000 0.478 248 L N 1.463 122.659 121.223 -0.046 0.000 2.350 248 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 248 L C -1.602 174.951 176.870 -0.527 0.000 1.099 248 L CA -2.110 52.588 54.840 -0.238 0.000 0.808 248 L CB 0.916 42.863 42.059 -0.187 0.000 1.149 248 L HN 0.565 nan 8.230 nan 0.000 0.442 249 P HA -0.019 nan 4.420 nan 0.000 0.220 249 P C -0.601 175.938 177.300 -1.269 0.000 1.152 249 P CA 1.138 63.244 63.100 -1.657 0.000 0.812 249 P CB 0.258 30.679 31.700 -2.131 0.000 0.792 250 F N -0.824 118.953 119.950 -0.289 0.000 2.556 250 F HA 0.648 5.175 4.527 -0.000 0.000 0.314 250 F C -0.009 175.710 175.800 -0.136 0.000 1.106 250 F CA -0.996 56.917 58.000 -0.144 0.000 0.911 250 F CB 1.761 40.719 39.000 -0.069 0.000 1.190 250 F HN -0.304 nan 8.300 nan 0.000 0.448 251 D N 0.303 120.740 120.400 0.062 0.000 2.648 251 D HA 0.654 5.293 4.640 -0.000 0.000 0.244 251 D C -0.886 175.417 176.300 0.005 0.000 1.244 251 D CA -0.197 53.807 54.000 0.007 0.000 0.772 251 D CB 2.476 43.262 40.800 -0.023 0.000 1.379 251 D HN 0.859 nan 8.370 nan 0.000 0.428 252 G N 0.523 109.320 108.800 -0.005 0.000 2.559 252 G HA2 0.230 4.190 3.960 -0.000 0.000 0.291 252 G HA3 0.230 4.190 3.960 -0.000 0.000 0.291 252 G C -0.277 174.618 174.900 -0.008 0.000 1.424 252 G CA -0.347 44.746 45.100 -0.011 0.000 0.786 252 G HN 0.364 nan 8.290 nan 0.000 0.485 253 Q N -0.831 118.963 119.800 -0.009 0.000 2.378 253 Q HA 0.044 4.384 4.340 -0.000 0.000 0.205 253 Q C 0.673 176.669 176.000 -0.006 0.000 0.954 253 Q CA 1.398 57.199 55.803 -0.005 0.000 0.901 253 Q CB -0.015 28.720 28.738 -0.005 0.000 0.981 253 Q HN 0.637 nan 8.270 nan 0.000 0.483 254 N N -3.149 115.542 118.700 -0.015 0.000 3.277 254 N HA 0.080 4.819 4.740 -0.000 0.000 0.278 254 N C 0.027 175.518 175.510 -0.030 0.000 1.544 254 N CA -0.636 52.405 53.050 -0.016 0.000 0.869 254 N CB 0.001 38.478 38.487 -0.016 0.000 1.584 254 N HN -0.101 nan 8.380 nan 0.000 0.564 255 L N -0.323 120.884 121.223 -0.027 0.000 2.017 255 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 255 L C 2.458 179.269 176.870 -0.097 0.000 1.073 255 L CA 1.870 56.686 54.840 -0.038 0.000 0.745 255 L CB -0.470 41.590 42.059 0.002 0.000 0.894 255 L HN 0.801 nan 8.230 nan 0.000 0.432 256 K N 0.558 120.912 120.400 -0.077 0.000 2.063 256 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 256 K C 1.812 178.341 176.600 -0.117 0.000 1.048 256 K CA 1.779 58.007 56.287 -0.099 0.000 0.928 256 K CB -0.111 32.352 32.500 -0.060 0.000 0.713 256 K HN 0.305 nan 8.250 nan 0.000 0.442 257 E N 0.346 120.495 120.200 -0.085 0.000 2.077 257 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 257 E C 2.003 178.542 176.600 -0.102 0.000 0.989 257 E CA 1.104 57.460 56.400 -0.074 0.000 0.800 257 E CB -0.134 29.541 29.700 -0.043 0.000 0.746 257 E HN 0.260 nan 8.360 nan 0.000 0.452 258 L N 1.554 122.704 121.223 -0.123 0.000 2.012 258 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 258 L C 2.301 178.977 176.870 -0.324 0.000 1.073 258 L CA 1.824 56.571 54.840 -0.155 0.000 0.748 258 L CB -0.474 41.503 42.059 -0.137 0.000 0.891 258 L HN -0.053 nan 8.230 nan 0.000 0.431 259 R N -0.609 119.597 120.500 -0.490 0.000 2.117 259 R HA -0.239 4.101 4.340 -0.000 0.000 0.243 259 R C 2.306 178.351 176.300 -0.426 0.000 1.143 259 R CA 1.948 57.586 56.100 -0.770 0.000 0.968 259 R CB -0.211 29.698 30.300 -0.652 0.000 0.863 259 R HN 0.598 nan 8.270 nan 0.000 0.444 260 E N -0.627 119.429 120.200 -0.241 0.000 2.107 260 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 260 E C 1.899 178.446 176.600 -0.088 0.000 0.982 260 E CA 0.701 57.021 56.400 -0.135 0.000 0.809 260 E CB 0.232 29.883 29.700 -0.082 0.000 0.756 260 E HN 0.128 nan 8.360 nan 0.000 0.459 261 R N -0.096 120.366 120.500 -0.063 0.000 2.093 261 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 261 R C 2.286 178.602 176.300 0.027 0.000 1.101 261 R CA 0.554 56.695 56.100 0.067 0.000 0.979 261 R CB -0.892 29.509 30.300 0.169 0.000 0.877 261 R HN 0.137 nan 8.270 nan 0.000 0.441 262 V N 1.543 121.317 119.914 -0.233 0.000 2.307 262 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 262 V C 2.380 178.313 176.094 -0.269 0.000 1.045 262 V CA 1.431 63.430 62.300 -0.502 0.000 1.024 262 V CB -0.510 31.024 31.823 -0.480 0.000 0.651 262 V HN 0.190 nan 8.190 nan 0.000 0.449 263 L N -0.545 120.560 121.223 -0.196 0.000 2.353 263 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 263 L C 2.626 179.482 176.870 -0.023 0.000 1.133 263 L CA 1.366 56.143 54.840 -0.105 0.000 0.798 263 L CB -0.574 41.428 42.059 -0.095 0.000 0.922 263 L HN 0.299 nan 8.230 nan 0.000 0.445 264 R N -0.226 120.283 120.500 0.014 0.000 2.173 264 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 264 R C 1.640 178.041 176.300 0.168 0.000 1.035 264 R CA 0.784 56.930 56.100 0.078 0.000 1.004 264 R CB 0.213 30.560 30.300 0.078 0.000 0.917 264 R HN 0.408 nan 8.270 nan 0.000 0.462 265 G N 1.337 110.293 108.800 0.259 0.000 2.245 265 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.264 265 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.264 265 G C -0.148 175.120 174.900 0.613 0.000 0.985 265 G CA 0.361 45.747 45.100 0.478 0.000 0.625 265 G HN 0.151 nan 8.290 nan 0.000 0.536 266 K N 0.437 121.075 120.400 0.396 0.000 2.326 266 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 266 K C -0.033 176.740 176.600 0.289 0.000 1.018 266 K CA 0.052 56.467 56.287 0.214 0.000 0.962 266 K CB 0.488 33.042 32.500 0.090 0.000 0.953 266 K HN 0.776 nan 8.250 nan 0.000 0.475 267 Y N -1.905 118.385 120.300 -0.017 0.000 2.519 267 Y HA 0.395 4.945 4.550 -0.000 0.000 0.336 267 Y C -0.173 175.712 175.900 -0.024 0.000 1.089 267 Y CA -1.605 56.400 58.100 -0.159 0.000 1.025 267 Y CB 0.954 39.158 38.460 -0.427 0.000 1.318 267 Y HN 0.544 nan 8.280 nan 0.000 0.452 268 R N 4.228 124.774 120.500 0.077 0.000 2.491 268 R HA 0.464 4.804 4.340 -0.000 0.000 0.283 268 R C -0.551 175.811 176.300 0.103 0.000 1.072 268 R CA -0.457 55.668 56.100 0.041 0.000 1.048 268 R CB 0.717 31.037 30.300 0.033 0.000 0.983 268 R HN 0.794 nan 8.270 nan 0.000 0.450 269 I N 1.212 121.769 120.570 -0.021 0.000 2.307 269 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 269 I C -2.428 173.601 176.117 -0.146 0.000 1.021 269 I CA -3.066 58.191 61.300 -0.070 0.000 1.224 269 I CB 0.358 38.311 38.000 -0.079 0.000 1.376 269 I HN 0.550 nan 8.210 nan 0.000 0.470 270 P HA 0.274 nan 4.420 nan 0.000 0.272 270 P C 0.841 177.821 177.300 -0.532 0.000 1.240 270 P CA -0.354 62.411 63.100 -0.558 0.000 0.791 270 P CB 0.406 31.441 31.700 -1.107 0.000 0.978 271 F N -0.434 119.275 119.950 -0.403 0.000 2.095 271 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 271 F C 1.871 177.601 175.800 -0.117 0.000 1.104 271 F CA 0.778 58.648 58.000 -0.217 0.000 1.232 271 F CB -2.231 36.672 39.000 -0.162 0.000 0.987 271 F HN 0.258 nan 8.300 nan 0.000 0.475 272 Y N 0.567 120.600 120.300 -0.445 0.000 2.619 272 Y HA 0.252 4.802 4.550 -0.000 0.000 0.308 272 Y C 0.610 176.428 175.900 -0.136 0.000 1.192 272 Y CA -1.673 56.313 58.100 -0.190 0.000 1.319 272 Y CB -1.800 36.484 38.460 -0.294 0.000 1.030 272 Y HN 0.283 nan 8.280 nan 0.000 0.517 273 M N 2.045 121.741 119.600 0.160 0.000 2.209 273 M HA 0.355 4.835 4.480 -0.000 0.000 0.355 273 M C 0.274 176.613 176.300 0.066 0.000 1.171 273 M CA -0.612 54.746 55.300 0.098 0.000 1.069 273 M CB 0.962 33.550 32.600 -0.021 0.000 1.622 273 M HN 0.347 nan 8.290 nan 0.000 0.459 274 S N 2.994 118.755 115.700 0.101 0.000 2.569 274 S HA 0.044 4.514 4.470 -0.000 0.000 0.274 274 S C 0.716 175.362 174.600 0.077 0.000 1.353 274 S CA -0.003 58.271 58.200 0.123 0.000 1.023 274 S CB 0.643 63.983 63.200 0.235 0.000 0.876 274 S HN 0.809 nan 8.310 nan 0.000 0.540 275 T N 0.950 115.553 114.554 0.081 0.000 3.023 275 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 275 T C 1.122 175.867 174.700 0.075 0.000 1.093 275 T CA 1.026 63.160 62.100 0.057 0.000 1.129 275 T CB -0.426 68.473 68.868 0.052 0.000 0.899 275 T HN 0.627 nan 8.240 nan 0.000 0.491 276 D N 0.651 121.139 120.400 0.147 0.000 2.117 276 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 276 D C 2.288 178.666 176.300 0.129 0.000 0.987 276 D CA 0.703 54.838 54.000 0.224 0.000 0.829 276 D CB -0.424 40.615 40.800 0.400 0.000 0.961 276 D HN 0.346 nan 8.370 nan 0.000 0.460 277 C N 1.027 120.312 119.300 -0.027 0.000 2.473 277 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 277 C C 2.628 177.456 174.990 -0.270 0.000 1.250 277 C CA 1.200 59.916 59.018 -0.504 0.000 1.713 277 C CB -0.917 26.502 27.740 -0.536 0.000 2.066 277 C HN 0.383 nan 8.230 nan 0.000 0.474 278 E N 0.347 120.471 120.200 -0.126 0.000 2.114 278 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 278 E C 1.691 178.286 176.600 -0.008 0.000 1.008 278 E CA 1.876 58.250 56.400 -0.044 0.000 0.810 278 E CB -0.278 29.409 29.700 -0.022 0.000 0.739 278 E HN 0.648 nan 8.360 nan 0.000 0.456 279 N N 0.572 119.266 118.700 -0.009 0.000 2.244 279 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 279 N C 1.932 177.440 175.510 -0.003 0.000 1.016 279 N CA 0.592 53.649 53.050 0.011 0.000 0.866 279 N CB -0.218 38.287 38.487 0.030 0.000 0.980 279 N HN 0.289 nan 8.380 nan 0.000 0.430 280 L N 0.914 122.116 121.223 -0.035 0.000 2.005 280 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 280 L C 1.992 178.857 176.870 -0.008 0.000 1.072 280 L CA 0.929 55.740 54.840 -0.049 0.000 0.744 280 L CB -0.307 41.700 42.059 -0.088 0.000 0.895 280 L HN 0.116 nan 8.230 nan 0.000 0.433 281 L N -0.249 120.987 121.223 0.021 0.000 2.263 281 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 281 L C 2.278 179.232 176.870 0.140 0.000 1.111 281 L CA 1.152 56.055 54.840 0.105 0.000 0.773 281 L CB -0.440 41.659 42.059 0.066 0.000 0.906 281 L HN 0.251 nan 8.230 nan 0.000 0.439 282 K N -0.106 120.355 120.400 0.101 0.000 2.487 282 K HA -0.049 4.271 4.320 -0.000 0.000 0.192 282 K C 1.549 178.179 176.600 0.050 0.000 1.027 282 K CA 0.505 56.856 56.287 0.106 0.000 1.054 282 K CB 0.223 32.767 32.500 0.073 0.000 0.824 282 K HN 0.357 nan 8.250 nan 0.000 0.510 283 K N -0.931 119.450 120.400 -0.031 0.000 2.348 283 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 283 K C 1.224 177.740 176.600 -0.140 0.000 1.052 283 K CA 0.280 56.490 56.287 -0.128 0.000 1.004 283 K CB 0.292 32.635 32.500 -0.262 0.000 0.873 283 K HN -0.059 nan 8.250 nan 0.000 0.523 284 F N 1.199 121.162 119.950 0.021 0.000 2.222 284 F HA 0.130 4.657 4.527 -0.000 0.000 0.285 284 F C 1.129 176.899 175.800 -0.051 0.000 1.068 284 F CA 0.326 58.325 58.000 -0.000 0.000 1.265 284 F CB -0.129 38.838 39.000 -0.054 0.000 1.087 284 F HN -0.218 nan 8.300 nan 0.000 0.511 285 L N 2.146 123.388 121.223 0.031 0.000 2.511 285 L HA 0.135 4.474 4.340 -0.000 0.000 0.239 285 L C -0.993 175.964 176.870 0.145 0.000 1.400 285 L CA -0.154 54.513 54.840 -0.288 0.000 1.226 285 L CB -1.216 40.548 42.059 -0.491 0.000 1.475 285 L HN 0.008 nan 8.230 nan 0.000 0.428 286 I N 0.210 120.978 120.570 0.330 0.000 2.392 286 I HA 0.117 4.287 4.170 -0.000 0.000 0.295 286 I C 1.116 177.517 176.117 0.473 0.000 0.985 286 I CA -0.071 61.433 61.300 0.340 0.000 1.221 286 I CB 1.856 39.984 38.000 0.214 0.000 1.366 286 I HN 0.266 nan 8.210 nan 0.000 0.467 287 L N 3.472 124.898 121.223 0.338 0.000 2.109 287 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 287 L C 0.966 177.884 176.870 0.080 0.000 1.086 287 L CA 0.851 55.811 54.840 0.199 0.000 0.760 287 L CB -0.332 41.809 42.059 0.137 0.000 0.910 287 L HN 0.638 nan 8.230 nan 0.000 0.437 288 N N 0.176 118.930 118.700 0.091 0.000 2.430 288 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 288 N C -1.848 173.693 175.510 0.053 0.000 1.100 288 N CA -1.324 51.755 53.050 0.048 0.000 0.961 288 N CB 1.519 40.033 38.487 0.046 0.000 1.075 288 N HN -0.162 nan 8.380 nan 0.000 0.478 289 P HA -0.041 nan 4.420 nan 0.000 0.221 289 P C 0.596 177.902 177.300 0.011 0.000 1.150 289 P CA 0.853 63.955 63.100 0.003 0.000 0.800 289 P CB 0.329 31.997 31.700 -0.053 0.000 0.787 290 S N -0.131 115.575 115.700 0.009 0.000 2.447 290 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 290 S C 1.267 175.880 174.600 0.023 0.000 1.006 290 S CA 1.064 59.270 58.200 0.011 0.000 0.957 290 S CB -0.529 62.676 63.200 0.009 0.000 0.773 290 S HN 0.351 nan 8.310 nan 0.000 0.507 291 K N 0.884 121.306 120.400 0.037 0.000 2.440 291 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 291 K C -0.142 176.492 176.600 0.057 0.000 1.025 291 K CA -0.105 56.208 56.287 0.043 0.000 1.135 291 K CB 0.491 33.019 32.500 0.047 0.000 0.856 291 K HN 0.133 nan 8.250 nan 0.000 0.502 292 R N 1.382 121.921 120.500 0.065 0.000 2.254 292 R HA 0.181 4.521 4.340 -0.000 0.000 0.318 292 R C 0.468 176.798 176.300 0.050 0.000 1.031 292 R CA -0.374 55.776 56.100 0.084 0.000 0.905 292 R CB 1.261 31.642 30.300 0.135 0.000 1.050 292 R HN 0.124 nan 8.270 nan 0.000 0.456 293 G N 1.688 110.502 108.800 0.022 0.000 2.484 293 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.235 293 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.235 293 G C 0.470 175.382 174.900 0.021 0.000 1.282 293 G CA -0.278 44.820 45.100 -0.004 0.000 0.857 293 G HN 0.608 nan 8.290 nan 0.000 0.571 294 T N 0.249 114.817 114.554 0.023 0.000 2.828 294 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 294 T C 1.733 176.476 174.700 0.071 0.000 1.019 294 T CA -0.813 61.316 62.100 0.048 0.000 1.031 294 T CB 0.902 69.788 68.868 0.030 0.000 1.001 294 T HN 0.262 nan 8.240 nan 0.000 0.531 295 L N 0.305 121.607 121.223 0.132 0.000 2.042 295 L HA -0.085 4.254 4.340 -0.000 0.000 0.210 295 L C 2.982 179.899 176.870 0.078 0.000 1.076 295 L CA 1.931 56.854 54.840 0.138 0.000 0.749 295 L CB -0.597 41.563 42.059 0.169 0.000 0.893 295 L HN 0.930 nan 8.230 nan 0.000 0.432 296 E N -0.067 120.170 120.200 0.063 0.000 2.023 296 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 296 E C 2.141 178.760 176.600 0.032 0.000 1.003 296 E CA 1.640 58.067 56.400 0.045 0.000 0.809 296 E CB -0.019 29.704 29.700 0.038 0.000 0.755 296 E HN 0.477 nan 8.360 nan 0.000 0.449 297 Q N 0.045 119.859 119.800 0.022 0.000 2.096 297 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 297 Q C 2.318 178.316 176.000 -0.005 0.000 0.993 297 Q CA 1.865 57.672 55.803 0.008 0.000 0.862 297 Q CB -0.279 28.459 28.738 -0.001 0.000 0.915 297 Q HN 0.445 nan 8.270 nan 0.000 0.416 298 I N 0.004 120.560 120.570 -0.023 0.000 2.756 298 I HA -0.217 3.952 4.170 -0.000 0.000 0.262 298 I C 1.966 178.092 176.117 0.015 0.000 1.225 298 I CA 0.633 61.893 61.300 -0.067 0.000 1.472 298 I CB -0.052 37.828 38.000 -0.200 0.000 1.094 298 I HN 0.294 nan 8.210 nan 0.000 0.454 299 M N -0.057 119.567 119.600 0.040 0.000 2.549 299 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 299 M C 1.410 177.743 176.300 0.055 0.000 1.076 299 M CA 1.450 56.785 55.300 0.057 0.000 1.090 299 M CB -0.050 32.578 32.600 0.047 0.000 1.418 299 M HN 0.016 nan 8.290 nan 0.000 0.486 300 K N -0.062 120.364 120.400 0.042 0.000 2.410 300 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 300 K C 0.065 176.696 176.600 0.051 0.000 1.023 300 K CA -0.111 56.201 56.287 0.041 0.000 1.149 300 K CB 0.067 32.584 32.500 0.029 0.000 0.859 300 K HN 0.252 nan 8.250 nan 0.000 0.514 301 D N 1.273 121.715 120.400 0.071 0.000 2.339 301 D HA -0.006 4.634 4.640 -0.000 0.000 0.245 301 D C 0.871 177.249 176.300 0.130 0.000 1.115 301 D CA 0.038 54.095 54.000 0.096 0.000 0.917 301 D CB 1.164 42.034 40.800 0.117 0.000 1.192 301 D HN 0.026 nan 8.370 nan 0.000 0.428 302 R N 2.885 123.464 120.500 0.132 0.000 2.070 302 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 302 R C 2.176 178.575 176.300 0.165 0.000 1.137 302 R CA 1.446 57.621 56.100 0.125 0.000 0.945 302 R CB -0.500 29.866 30.300 0.110 0.000 0.845 302 R HN 0.711 nan 8.270 nan 0.000 0.430 303 W N 0.815 122.146 121.300 0.052 0.000 2.331 303 W HA -0.230 4.430 4.660 -0.000 0.000 0.291 303 W C 1.808 178.379 176.519 0.086 0.000 1.214 303 W CA 1.225 58.608 57.345 0.062 0.000 1.228 303 W CB 0.075 29.568 29.460 0.055 0.000 1.135 303 W HN 0.154 nan 8.180 nan 0.000 0.537 304 M N 0.045 119.899 119.600 0.423 0.000 2.175 304 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 304 M C 0.951 177.281 176.300 0.050 0.000 1.063 304 M CA 1.547 57.041 55.300 0.323 0.000 1.119 304 M CB -1.271 31.498 32.600 0.282 0.000 1.377 304 M HN 0.079 nan 8.290 nan 0.000 0.415 305 N N -0.127 118.593 118.700 0.033 0.000 2.187 305 N HA 0.086 4.826 4.740 -0.000 0.000 0.212 305 N C -0.322 175.221 175.510 0.055 0.000 1.152 305 N CA 0.029 53.091 53.050 0.020 0.000 0.872 305 N CB 1.355 39.869 38.487 0.045 0.000 1.025 305 N HN 0.077 nan 8.380 nan 0.000 0.514 306 V N 1.215 121.104 119.914 -0.041 0.000 2.420 306 V HA 0.178 4.298 4.120 -0.000 0.000 0.274 306 V C 1.371 177.452 176.094 -0.023 0.000 1.003 306 V CA 1.084 63.342 62.300 -0.069 0.000 1.092 306 V CB 0.004 31.711 31.823 -0.193 0.000 1.002 306 V HN 0.630 nan 8.190 nan 0.000 0.473 307 G N 4.210 113.001 108.800 -0.016 0.000 2.231 307 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.206 307 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.206 307 G C 0.176 174.923 174.900 -0.255 0.000 0.996 307 G CA -0.170 44.857 45.100 -0.122 0.000 0.645 307 G HN 0.738 nan 8.290 nan 0.000 0.498 308 H N 0.542 119.585 119.070 -0.045 0.000 2.386 308 H HA 0.379 4.934 4.556 -0.000 0.000 0.232 308 H C 0.882 176.201 175.328 -0.015 0.000 1.416 308 H CA -0.214 55.819 56.048 -0.025 0.000 1.285 308 H CB 0.936 30.687 29.762 -0.018 0.000 1.625 308 H HN 0.284 nan 8.280 nan 0.000 0.521 309 E N 0.840 121.072 120.200 0.053 0.000 2.204 309 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 309 E C 1.218 177.840 176.600 0.038 0.000 0.989 309 E CA 1.298 57.721 56.400 0.038 0.000 0.824 309 E CB 0.235 29.942 29.700 0.012 0.000 0.756 309 E HN 0.633 nan 8.360 nan 0.000 0.477 310 D N -1.404 119.017 120.400 0.036 0.000 2.398 310 D HA -0.000 4.640 4.640 -0.000 0.000 0.210 310 D C 0.286 176.613 176.300 0.046 0.000 1.094 310 D CA 0.106 54.124 54.000 0.030 0.000 0.839 310 D CB 0.247 41.055 40.800 0.013 0.000 0.963 310 D HN -0.072 nan 8.370 nan 0.000 0.506 311 D N 0.798 121.246 120.400 0.081 0.000 2.650 311 D HA 0.020 4.660 4.640 -0.000 0.000 0.265 311 D C -0.352 176.002 176.300 0.090 0.000 1.339 311 D CA -0.418 53.644 54.000 0.103 0.000 0.816 311 D CB -0.037 40.870 40.800 0.179 0.000 1.091 311 D HN 0.223 nan 8.370 nan 0.000 0.483 312 E N 0.923 121.163 120.200 0.066 0.000 2.900 312 E HA -0.142 4.208 4.350 -0.000 0.000 0.259 312 E C -0.193 176.420 176.600 0.021 0.000 0.918 312 E CA -0.174 56.251 56.400 0.042 0.000 0.960 312 E CB 0.427 30.150 29.700 0.038 0.000 0.908 312 E HN 0.169 nan 8.360 nan 0.000 0.511 313 L N 5.425 126.645 121.223 -0.004 0.000 2.453 313 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 313 L C -0.389 176.497 176.870 0.027 0.000 1.182 313 L CA 0.924 55.763 54.840 -0.002 0.000 0.858 313 L CB 0.212 42.257 42.059 -0.024 0.000 1.120 313 L HN 0.579 nan 8.230 nan 0.000 0.474 314 K N 3.427 123.852 120.400 0.042 0.000 2.533 314 K HA 0.658 4.978 4.320 -0.000 0.000 0.272 314 K C -2.796 173.852 176.600 0.081 0.000 0.985 314 K CA -2.054 54.263 56.287 0.051 0.000 0.876 314 K CB 0.389 32.911 32.500 0.038 0.000 1.452 314 K HN 0.178 nan 8.250 nan 0.000 0.439 315 P HA -0.169 nan 4.420 nan 0.000 0.263 315 P C -1.277 176.123 177.300 0.167 0.000 1.168 315 P CA 0.321 63.496 63.100 0.126 0.000 0.759 315 P CB 0.029 31.782 31.700 0.088 0.000 0.782 316 Y N 4.180 124.549 120.300 0.116 0.000 2.359 316 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 316 Y C 0.079 176.049 175.900 0.116 0.000 1.143 316 Y CA -0.333 57.826 58.100 0.098 0.000 1.318 316 Y CB 0.638 39.173 38.460 0.124 0.000 1.234 316 Y HN 0.207 nan 8.280 nan 0.000 0.522 317 V N 3.257 122.876 119.914 -0.492 0.000 2.581 317 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 317 V C -0.460 175.243 176.094 -0.652 0.000 1.041 317 V CA -1.198 60.886 62.300 -0.360 0.000 0.907 317 V CB 1.659 33.356 31.823 -0.211 0.000 0.994 317 V HN 0.852 nan 8.190 nan 0.000 0.442 318 E N 4.590 124.672 120.200 -0.197 0.000 2.166 318 E HA 0.350 4.700 4.350 -0.000 0.000 0.279 318 E C -2.277 174.257 176.600 -0.111 0.000 1.095 318 E CA -1.592 54.768 56.400 -0.067 0.000 0.888 318 E CB 0.621 30.411 29.700 0.150 0.000 1.041 318 E HN 0.699 nan 8.360 nan 0.000 0.414 319 P HA -0.046 nan 4.420 nan 0.000 0.265 319 P C -0.829 176.432 177.300 -0.065 0.000 1.193 319 P CA -0.254 62.785 63.100 -0.102 0.000 0.765 319 P CB 0.358 32.013 31.700 -0.075 0.000 0.823 320 L N 4.881 126.057 121.223 -0.078 0.000 2.536 320 L HA 0.046 4.386 4.340 -0.000 0.000 0.294 320 L C -1.694 175.094 176.870 -0.136 0.000 1.257 320 L CA -0.277 54.504 54.840 -0.097 0.000 0.850 320 L CB -1.458 40.544 42.059 -0.095 0.000 1.105 320 L HN 0.384 nan 8.230 nan 0.000 0.517 321 P HA 0.158 nan 4.420 nan 0.000 0.276 321 P C -0.960 176.067 177.300 -0.455 0.000 1.230 321 P CA -0.216 62.590 63.100 -0.489 0.000 0.776 321 P CB 0.561 31.672 31.700 -0.980 0.000 0.888 322 D N 1.825 122.070 120.400 -0.258 0.000 2.634 322 D HA 0.129 4.769 4.640 -0.000 0.000 0.318 322 D C -0.473 175.937 176.300 0.185 0.000 1.226 322 D CA -0.407 53.562 54.000 -0.052 0.000 0.899 322 D CB -0.248 40.568 40.800 0.026 0.000 1.025 322 D HN 0.153 nan 8.370 nan 0.000 0.501 323 Y N 0.736 121.042 120.300 0.009 0.000 2.462 323 Y HA 0.310 4.859 4.550 -0.000 0.000 0.293 323 Y C 1.036 176.988 175.900 0.087 0.000 1.195 323 Y CA -0.147 57.918 58.100 -0.059 0.000 1.276 323 Y CB 0.103 38.454 38.460 -0.180 0.000 1.082 323 Y HN 0.205 nan 8.280 nan 0.000 0.514 324 K N 0.220 120.762 120.400 0.236 0.000 2.676 324 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 324 K C -0.413 176.258 176.600 0.119 0.000 1.084 324 K CA -0.207 56.177 56.287 0.161 0.000 1.057 324 K CB 0.492 33.040 32.500 0.081 0.000 0.791 324 K HN -0.045 nan 8.250 nan 0.000 0.484 325 D N 2.196 122.682 120.400 0.144 0.000 2.426 325 D HA -0.020 4.619 4.640 -0.000 0.000 0.261 325 D C -1.681 174.616 176.300 -0.006 0.000 1.245 325 D CA -1.576 52.445 54.000 0.036 0.000 0.917 325 D CB 1.236 42.026 40.800 -0.017 0.000 1.123 325 D HN -0.030 nan 8.370 nan 0.000 0.508 326 P HA -0.200 nan 4.420 nan 0.000 0.215 326 P C 1.445 178.722 177.300 -0.039 0.000 1.157 326 P CA 1.234 64.327 63.100 -0.012 0.000 0.874 326 P CB 0.073 31.767 31.700 -0.010 0.000 0.790 327 R N 0.040 120.506 120.500 -0.056 0.000 2.115 327 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 327 R C 2.295 178.533 176.300 -0.104 0.000 1.133 327 R CA 2.092 58.149 56.100 -0.072 0.000 0.935 327 R CB -0.353 29.899 30.300 -0.079 0.000 0.853 327 R HN 0.090 nan 8.270 nan 0.000 0.433 328 R N -0.915 119.480 120.500 -0.175 0.000 2.073 328 R HA -0.018 4.321 4.340 -0.000 0.000 0.229 328 R C 2.313 178.499 176.300 -0.189 0.000 1.120 328 R CA 1.765 57.712 56.100 -0.254 0.000 0.967 328 R CB -0.333 29.663 30.300 -0.507 0.000 0.862 328 R HN 0.317 nan 8.270 nan 0.000 0.436 329 T N 1.290 115.768 114.554 -0.127 0.000 2.822 329 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 329 T C 1.432 176.126 174.700 -0.010 0.000 1.064 329 T CA 1.246 63.334 62.100 -0.019 0.000 1.131 329 T CB -0.102 68.792 68.868 0.043 0.000 0.858 329 T HN 0.223 nan 8.240 nan 0.000 0.483 330 E N 1.196 121.380 120.200 -0.027 0.000 2.028 330 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 330 E C 2.346 178.941 176.600 -0.009 0.000 0.984 330 E CA 0.647 57.041 56.400 -0.011 0.000 0.800 330 E CB -0.581 29.109 29.700 -0.017 0.000 0.758 330 E HN 0.454 nan 8.360 nan 0.000 0.448 331 L N 0.275 121.478 121.223 -0.033 0.000 2.351 331 L HA -0.156 4.183 4.340 -0.000 0.000 0.220 331 L C 2.463 179.335 176.870 0.005 0.000 1.127 331 L CA 0.894 55.719 54.840 -0.024 0.000 0.786 331 L CB -0.336 41.690 42.059 -0.054 0.000 0.914 331 L HN 0.133 nan 8.230 nan 0.000 0.443 332 M N -2.147 117.456 119.600 0.004 0.000 2.466 332 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 332 M C 2.259 178.654 176.300 0.159 0.000 1.122 332 M CA 0.524 55.864 55.300 0.067 0.000 1.157 332 M CB 0.001 32.569 32.600 -0.053 0.000 1.352 332 M HN -0.019 nan 8.290 nan 0.000 0.464 333 V N 0.831 120.801 119.914 0.093 0.000 2.252 333 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 333 V C 1.841 177.979 176.094 0.073 0.000 1.056 333 V CA 2.262 64.613 62.300 0.085 0.000 1.022 333 V CB -0.760 31.093 31.823 0.050 0.000 0.641 333 V HN 0.590 nan 8.190 nan 0.000 0.445 334 S N -1.460 114.273 115.700 0.054 0.000 2.930 334 S HA 0.275 4.744 4.470 -0.000 0.000 0.257 334 S C 0.645 175.278 174.600 0.055 0.000 1.208 334 S CA 0.173 58.397 58.200 0.040 0.000 1.233 334 S CB -0.121 63.092 63.200 0.022 0.000 0.900 334 S HN 0.547 nan 8.310 nan 0.000 0.472 335 M N 0.049 119.707 119.600 0.095 0.000 2.241 335 M HA 0.287 4.767 4.480 -0.000 0.000 0.374 335 M C 1.180 177.488 176.300 0.014 0.000 0.922 335 M CA 0.421 55.792 55.300 0.118 0.000 1.031 335 M CB 1.169 33.947 32.600 0.296 0.000 1.864 335 M HN 0.646 nan 8.290 nan 0.000 0.636 336 G N 0.718 109.512 108.800 -0.010 0.000 2.157 336 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.239 336 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.239 336 G C -0.498 174.297 174.900 -0.175 0.000 0.982 336 G CA -0.362 44.670 45.100 -0.113 0.000 0.650 336 G HN 0.420 nan 8.290 nan 0.000 0.527 337 Y N 1.785 122.089 120.300 0.007 0.000 2.327 337 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 337 Y C 1.307 177.216 175.900 0.015 0.000 1.035 337 Y CA 0.236 58.344 58.100 0.013 0.000 1.165 337 Y CB 1.326 39.799 38.460 0.022 0.000 1.181 337 Y HN 0.246 nan 8.280 nan 0.000 0.494 338 T N 1.698 116.344 114.554 0.154 0.000 2.907 338 T HA 0.197 4.547 4.350 -0.000 0.000 0.298 338 T C 1.150 175.915 174.700 0.108 0.000 1.017 338 T CA -0.669 61.490 62.100 0.099 0.000 1.118 338 T CB 0.832 69.737 68.868 0.062 0.000 0.948 338 T HN 0.801 nan 8.240 nan 0.000 0.531 339 R N 1.334 121.881 120.500 0.077 0.000 2.193 339 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 339 R C 2.250 178.586 176.300 0.059 0.000 1.110 339 R CA 1.396 57.537 56.100 0.068 0.000 0.988 339 R CB -0.061 30.270 30.300 0.052 0.000 0.871 339 R HN 0.865 nan 8.270 nan 0.000 0.458 340 E N 1.780 122.012 120.200 0.053 0.000 2.340 340 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 340 E C 1.431 178.056 176.600 0.041 0.000 0.996 340 E CA 0.858 57.282 56.400 0.041 0.000 0.869 340 E CB 0.160 29.880 29.700 0.033 0.000 0.835 340 E HN 0.594 nan 8.360 nan 0.000 0.493 341 E N 1.428 121.664 120.200 0.059 0.000 2.086 341 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 341 E C 2.341 178.968 176.600 0.044 0.000 0.975 341 E CA 0.609 57.046 56.400 0.063 0.000 0.813 341 E CB -0.690 29.070 29.700 0.099 0.000 0.768 341 E HN 0.218 nan 8.360 nan 0.000 0.457 342 I N 1.068 121.672 120.570 0.057 0.000 2.399 342 I HA -0.298 3.872 4.170 -0.000 0.000 0.254 342 I C 2.666 178.753 176.117 -0.050 0.000 1.146 342 I CA 1.423 62.722 61.300 -0.001 0.000 1.412 342 I CB -0.285 37.743 38.000 0.046 0.000 1.076 342 I HN 0.207 nan 8.210 nan 0.000 0.432 343 Q N 0.817 120.611 119.800 -0.009 0.000 2.013 343 Q HA -0.147 4.193 4.340 -0.000 0.000 0.195 343 Q C 1.874 177.855 176.000 -0.032 0.000 0.974 343 Q CA 1.345 57.143 55.803 -0.009 0.000 0.826 343 Q CB 0.073 28.826 28.738 0.024 0.000 0.895 343 Q HN 0.326 nan 8.270 nan 0.000 0.448 344 D N -0.303 120.088 120.400 -0.014 0.000 2.172 344 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 344 D C 1.906 178.174 176.300 -0.053 0.000 0.999 344 D CA 1.551 55.541 54.000 -0.016 0.000 0.856 344 D CB -0.120 40.681 40.800 0.002 0.000 0.934 344 D HN 0.178 nan 8.370 nan 0.000 0.453 345 S N 0.560 116.211 115.700 -0.082 0.000 2.343 345 S HA -0.081 4.389 4.470 -0.000 0.000 0.219 345 S C 2.246 176.697 174.600 -0.247 0.000 1.033 345 S CA 0.602 58.725 58.200 -0.129 0.000 1.014 345 S CB -0.307 62.819 63.200 -0.123 0.000 0.915 345 S HN 0.243 nan 8.310 nan 0.000 0.435 346 L N 1.133 122.127 121.223 -0.382 0.000 2.362 346 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 346 L C 2.002 178.521 176.870 -0.585 0.000 1.134 346 L CA 0.401 54.807 54.840 -0.724 0.000 0.807 346 L CB -0.416 40.970 42.059 -1.121 0.000 0.927 346 L HN 0.183 nan 8.230 nan 0.000 0.447 347 V N -0.533 119.261 119.914 -0.200 0.000 2.426 347 V HA 0.020 4.140 4.120 -0.000 0.000 0.242 347 V C 2.319 178.409 176.094 -0.008 0.000 1.036 347 V CA 1.563 63.867 62.300 0.007 0.000 1.044 347 V CB -0.484 31.379 31.823 0.067 0.000 0.688 347 V HN 0.467 nan 8.190 nan 0.000 0.462 348 G N -0.800 107.980 108.800 -0.034 0.000 2.848 348 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.208 348 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.208 348 G C 0.503 175.398 174.900 -0.009 0.000 1.152 348 G CA -0.096 45.001 45.100 -0.005 0.000 0.789 348 G HN 0.451 nan 8.290 nan 0.000 0.531 349 Q N -1.021 118.732 119.800 -0.078 0.000 2.439 349 Q HA -0.207 4.133 4.340 -0.000 0.000 0.361 349 Q C 1.106 177.115 176.000 0.015 0.000 1.408 349 Q CA 0.715 56.456 55.803 -0.104 0.000 1.052 349 Q CB -0.880 27.867 28.738 0.014 0.000 1.233 349 Q HN 0.611 nan 8.270 nan 0.000 0.347 350 R N -0.152 120.330 120.500 -0.031 0.000 2.334 350 R HA 0.068 4.408 4.340 -0.000 0.000 0.212 350 R C -0.240 176.170 176.300 0.184 0.000 0.897 350 R CA 0.107 56.259 56.100 0.086 0.000 1.056 350 R CB 0.473 30.799 30.300 0.044 0.000 1.046 350 R HN 0.432 nan 8.270 nan 0.000 0.513 351 Y N 0.834 121.151 120.300 0.028 0.000 2.981 351 Y HA -0.366 4.184 4.550 -0.000 0.000 0.204 351 Y C -0.496 175.453 175.900 0.083 0.000 1.265 351 Y CA 0.701 58.837 58.100 0.059 0.000 0.941 351 Y CB -2.027 36.473 38.460 0.068 0.000 1.254 351 Y HN 0.391 nan 8.280 nan 0.000 0.469 352 N N -0.872 117.915 118.700 0.145 0.000 2.592 352 N HA 0.406 5.146 4.740 -0.000 0.000 0.292 352 N C 0.769 176.371 175.510 0.154 0.000 1.260 352 N CA -0.396 52.743 53.050 0.149 0.000 0.910 352 N CB 0.388 38.942 38.487 0.111 0.000 1.257 352 N HN 0.249 nan 8.380 nan 0.000 0.569 353 E N -1.023 119.281 120.200 0.174 0.000 2.401 353 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 353 E C 0.818 177.508 176.600 0.151 0.000 1.023 353 E CA 0.874 57.390 56.400 0.194 0.000 0.859 353 E CB -0.365 29.446 29.700 0.185 0.000 0.780 353 E HN 0.363 nan 8.360 nan 0.000 0.523 354 V N 0.541 120.520 119.914 0.110 0.000 2.725 354 V HA -0.061 4.059 4.120 -0.000 0.000 0.247 354 V C 2.272 178.295 176.094 -0.119 0.000 1.058 354 V CA 1.551 63.846 62.300 -0.008 0.000 1.080 354 V CB -0.348 31.530 31.823 0.090 0.000 0.713 354 V HN 0.332 nan 8.190 nan 0.000 0.465 355 M N 0.312 119.859 119.600 -0.089 0.000 2.447 355 M HA 0.120 4.599 4.480 -0.000 0.000 0.264 355 M C 1.979 178.220 176.300 -0.098 0.000 1.095 355 M CA 1.294 56.490 55.300 -0.173 0.000 1.125 355 M CB -0.056 32.391 32.600 -0.256 0.000 1.389 355 M HN 0.314 nan 8.290 nan 0.000 0.459 356 A N 0.566 123.373 122.820 -0.022 0.000 1.821 356 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 356 A C 2.013 179.486 177.584 -0.184 0.000 1.214 356 A CA 2.276 54.306 52.037 -0.013 0.000 0.608 356 A CB -1.449 17.630 19.000 0.132 0.000 0.862 356 A HN 0.514 nan 8.150 nan 0.000 0.448 357 T N -1.037 113.373 114.554 -0.240 0.000 2.649 357 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 357 T C 1.698 176.281 174.700 -0.195 0.000 1.036 357 T CA 2.090 64.007 62.100 -0.306 0.000 1.157 357 T CB -0.714 68.067 68.868 -0.145 0.000 0.861 357 T HN 0.505 nan 8.240 nan 0.000 0.445 358 Y N 1.560 121.705 120.300 -0.258 0.000 2.053 358 Y HA -0.223 4.326 4.550 -0.000 0.000 0.277 358 Y C 2.259 178.043 175.900 -0.194 0.000 1.159 358 Y CA 1.423 59.396 58.100 -0.211 0.000 1.125 358 Y CB -0.447 37.887 38.460 -0.209 0.000 0.969 358 Y HN 0.095 nan 8.280 nan 0.000 0.492 359 L N -0.408 120.891 121.223 0.128 0.000 2.079 359 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 359 L C 2.420 179.207 176.870 -0.137 0.000 1.081 359 L CA 1.350 56.200 54.840 0.016 0.000 0.752 359 L CB -0.591 41.471 42.059 0.005 0.000 0.896 359 L HN 0.329 nan 8.230 nan 0.000 0.433 360 L N -0.896 120.165 121.223 -0.270 0.000 2.083 360 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 360 L C 2.136 179.004 176.870 -0.004 0.000 1.083 360 L CA 1.096 55.804 54.840 -0.220 0.000 0.752 360 L CB -0.297 41.502 42.059 -0.435 0.000 0.899 360 L HN 0.226 nan 8.230 nan 0.000 0.433 361 L N -0.510 120.637 121.223 -0.126 0.000 2.622 361 L HA -0.018 4.322 4.340 -0.000 0.000 0.233 361 L C 1.918 178.694 176.870 -0.158 0.000 1.156 361 L CA 0.363 55.128 54.840 -0.125 0.000 0.866 361 L CB -0.628 41.315 42.059 -0.194 0.000 0.980 361 L HN 0.239 nan 8.230 nan 0.000 0.448 362 G N -1.582 107.078 108.800 -0.233 0.000 3.314 362 G HA2 0.083 4.042 3.960 -0.000 0.000 0.238 362 G HA3 0.083 4.042 3.960 -0.000 0.000 0.238 362 G C -0.043 174.568 174.900 -0.482 0.000 1.184 362 G CA -0.081 44.801 45.100 -0.363 0.000 0.806 362 G HN 0.174 nan 8.290 nan 0.000 0.536 363 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 363 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758