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_E 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 0.000 175.310 175.328 -0.030 0.000 0.993 49 H CA 0.000 56.050 56.048 0.003 0.000 1.023 49 H CB 0.000 29.773 29.762 0.018 0.000 1.292 50 I N 1.208 121.898 120.570 0.200 0.000 2.545 50 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 50 I C 0.960 177.178 176.117 0.168 0.000 1.040 50 I CA 1.426 62.724 61.300 -0.004 0.000 1.068 50 I CB 1.400 39.125 38.000 -0.458 0.000 1.251 50 I HN 1.172 nan 8.210 nan 0.000 0.424 51 G N 6.057 114.940 108.800 0.137 0.000 2.594 51 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.297 51 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.297 51 G C 0.295 175.281 174.900 0.143 0.000 1.273 51 G CA 0.503 45.727 45.100 0.207 0.000 0.974 51 G HN 0.721 nan 8.290 nan 0.000 0.552 52 N N 0.909 119.593 118.700 -0.028 0.000 2.416 52 N HA 0.234 4.974 4.740 -0.000 0.000 0.215 52 N C -0.541 174.580 175.510 -0.647 0.000 1.208 52 N CA 0.547 53.364 53.050 -0.388 0.000 0.834 52 N CB -0.154 38.017 38.487 -0.527 0.000 1.072 52 N HN 0.446 nan 8.380 nan 0.000 0.472 53 Y N -0.071 120.122 120.300 -0.178 0.000 2.429 53 Y HA 0.394 4.944 4.550 -0.000 0.000 0.342 53 Y C 0.627 176.355 175.900 -0.287 0.000 1.004 53 Y CA -1.140 56.867 58.100 -0.154 0.000 1.075 53 Y CB 1.684 40.135 38.460 -0.015 0.000 1.214 53 Y HN -0.196 nan 8.280 nan 0.000 0.455 54 R N 3.924 124.373 120.500 -0.086 0.000 2.246 54 R HA 0.477 4.817 4.340 -0.000 0.000 0.332 54 R C -1.414 174.914 176.300 0.046 0.000 0.974 54 R CA -0.483 55.575 56.100 -0.070 0.000 0.837 54 R CB 0.379 30.612 30.300 -0.111 0.000 1.145 54 R HN 0.784 nan 8.270 nan 0.000 0.467 55 L N 6.634 127.912 121.223 0.091 0.000 2.513 55 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 55 L C 1.057 177.952 176.870 0.042 0.000 1.187 55 L CA 0.013 54.894 54.840 0.068 0.000 0.895 55 L CB 0.490 42.596 42.059 0.079 0.000 1.147 55 L HN 0.732 nan 8.230 nan 0.000 0.483 56 L N 3.342 124.575 121.223 0.016 0.000 2.296 56 L HA 0.180 4.520 4.340 -0.000 0.000 0.193 56 L C 0.646 177.519 176.870 0.005 0.000 1.123 56 L CA 0.646 55.488 54.840 0.004 0.000 0.805 56 L CB -0.085 41.963 42.059 -0.019 0.000 1.004 56 L HN 0.674 nan 8.230 nan 0.000 0.478 57 K N -0.842 119.553 120.400 -0.008 0.000 2.499 57 K HA 0.450 4.770 4.320 -0.000 0.000 0.277 57 K C -0.685 175.913 176.600 -0.004 0.000 1.025 57 K CA -0.754 55.533 56.287 -0.001 0.000 0.900 57 K CB 1.643 34.143 32.500 -0.000 0.000 1.494 57 K HN -0.032 nan 8.250 nan 0.000 0.442 58 T N -0.805 113.753 114.554 0.007 0.000 2.927 58 T HA 0.713 5.063 4.350 -0.000 0.000 0.281 58 T C 0.290 174.999 174.700 0.015 0.000 0.998 58 T CA -0.723 61.383 62.100 0.010 0.000 1.019 58 T CB 0.368 69.247 68.868 0.017 0.000 1.061 58 T HN 0.665 nan 8.240 nan 0.000 0.518 66 K N 2.911 123.321 120.400 0.017 0.000 2.250 66 K HA 0.558 4.878 4.320 -0.000 0.000 0.280 66 K C -1.158 175.466 176.600 0.039 0.000 1.098 66 K CA -0.097 56.202 56.287 0.021 0.000 0.916 66 K CB 0.480 32.990 32.500 0.016 0.000 1.209 66 K HN 0.468 nan 8.250 nan 0.000 0.461 67 V N 4.803 124.738 119.914 0.035 0.000 2.588 67 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 67 V C -0.561 175.553 176.094 0.033 0.000 1.042 67 V CA -0.974 61.353 62.300 0.044 0.000 0.877 67 V CB 1.855 33.705 31.823 0.045 0.000 0.996 67 V HN 0.641 nan 8.190 nan 0.000 0.425 68 K N 3.284 123.702 120.400 0.030 0.000 2.324 68 K HA 0.576 4.896 4.320 -0.000 0.000 0.253 68 K C -0.943 175.637 176.600 -0.033 0.000 0.932 68 K CA -0.925 55.367 56.287 0.009 0.000 0.799 68 K CB 2.885 35.402 32.500 0.030 0.000 1.154 68 K HN 0.504 nan 8.250 nan 0.000 0.425 69 L N 1.920 123.091 121.223 -0.088 0.000 2.397 69 L HA 0.472 4.811 4.340 -0.000 0.000 0.271 69 L C -0.562 176.251 176.870 -0.095 0.000 1.148 69 L CA 0.490 55.209 54.840 -0.200 0.000 0.825 69 L CB 0.870 42.753 42.059 -0.293 0.000 1.117 69 L HN 0.829 nan 8.230 nan 0.000 0.456 70 A N 5.105 127.883 122.820 -0.071 0.000 2.609 70 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 70 A C -1.043 176.586 177.584 0.075 0.000 1.096 70 A CA -0.814 51.244 52.037 0.034 0.000 0.684 70 A CB 1.267 20.330 19.000 0.105 0.000 1.282 70 A HN 0.636 nan 8.150 nan 0.000 0.412 71 R N 1.291 121.840 120.500 0.082 0.000 2.310 71 R HA 0.238 4.578 4.340 -0.000 0.000 0.324 71 R C -0.842 175.488 176.300 0.051 0.000 0.955 71 R CA -0.511 55.624 56.100 0.060 0.000 0.830 71 R CB 0.613 30.912 30.300 -0.001 0.000 1.154 71 R HN 0.953 nan 8.270 nan 0.000 0.458 72 H N 6.046 125.090 119.070 -0.043 0.000 3.138 72 H HA -0.021 4.535 4.556 -0.000 0.000 0.275 72 H C 1.248 176.447 175.328 -0.215 0.000 0.997 72 H CA 0.448 56.335 56.048 -0.268 0.000 1.460 72 H CB 0.602 30.213 29.762 -0.252 0.000 1.524 72 H HN 0.672 nan 8.280 nan 0.000 0.532 73 I N 4.771 125.021 120.570 -0.534 0.000 2.151 73 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 73 I C 2.011 177.947 176.117 -0.303 0.000 1.080 73 I CA 1.363 62.442 61.300 -0.368 0.000 1.339 73 I CB 0.007 37.781 38.000 -0.377 0.000 1.039 73 I HN 0.626 nan 8.210 nan 0.000 0.409 74 L N -0.889 120.068 121.223 -0.443 0.000 2.591 74 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 74 L C 1.645 178.505 176.870 -0.016 0.000 1.133 74 L CA 0.687 55.409 54.840 -0.197 0.000 0.880 74 L CB -0.880 41.083 42.059 -0.160 0.000 1.033 74 L HN 0.308 nan 8.230 nan 0.000 0.450 75 T N -5.509 109.091 114.554 0.076 0.000 3.016 75 T HA 0.286 4.636 4.350 -0.000 0.000 0.271 75 T C 1.444 176.175 174.700 0.052 0.000 0.968 75 T CA 0.437 62.602 62.100 0.108 0.000 0.891 75 T CB 0.764 69.725 68.868 0.155 0.000 1.149 75 T HN 0.298 nan 8.240 nan 0.000 0.524 76 G N 2.251 111.065 108.800 0.024 0.000 2.180 76 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 76 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 76 G C 0.017 174.938 174.900 0.036 0.000 0.989 76 G CA 0.287 45.394 45.100 0.013 0.000 0.692 76 G HN 0.570 nan 8.290 nan 0.000 0.526 77 K N 1.218 121.649 120.400 0.052 0.000 2.249 77 K HA 0.370 4.690 4.320 -0.000 0.000 0.280 77 K C 0.819 177.458 176.600 0.066 0.000 1.033 77 K CA -0.283 56.025 56.287 0.035 0.000 0.946 77 K CB 0.823 33.297 32.500 -0.044 0.000 1.005 77 K HN 0.573 nan 8.250 nan 0.000 0.469 78 E N 1.160 121.409 120.200 0.082 0.000 2.366 78 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 78 E C -0.193 176.502 176.600 0.158 0.000 1.051 78 E CA -0.636 55.823 56.400 0.098 0.000 0.884 78 E CB 1.128 30.895 29.700 0.112 0.000 1.006 78 E HN 0.346 nan 8.360 nan 0.000 0.417 79 V N -1.872 118.123 119.914 0.135 0.000 3.048 79 V HA 0.740 4.860 4.120 -0.000 0.000 0.303 79 V C -0.751 175.406 176.094 0.105 0.000 1.214 79 V CA -1.198 61.239 62.300 0.227 0.000 0.984 79 V CB 1.565 33.590 31.823 0.337 0.000 1.054 79 V HN 0.729 nan 8.190 nan 0.000 0.430 80 A N 2.588 125.503 122.820 0.157 0.000 2.331 80 A HA 0.806 5.126 4.320 -0.000 0.000 0.283 80 A C -0.306 177.314 177.584 0.061 0.000 1.142 80 A CA -0.517 51.576 52.037 0.095 0.000 0.812 80 A CB 1.128 20.228 19.000 0.168 0.000 1.074 80 A HN 1.632 nan 8.150 nan 0.000 0.497 81 V N 3.910 123.845 119.914 0.034 0.000 2.327 81 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 81 V C 0.210 176.344 176.094 0.067 0.000 1.019 81 V CA -0.568 61.745 62.300 0.022 0.000 0.814 81 V CB 0.761 32.570 31.823 -0.022 0.000 1.040 81 V HN 0.974 nan 8.190 nan 0.000 0.440 82 R N 4.653 125.208 120.500 0.093 0.000 2.449 82 R HA 0.398 4.738 4.340 -0.000 0.000 0.296 82 R C -0.671 175.671 176.300 0.070 0.000 1.047 82 R CA 0.397 56.569 56.100 0.120 0.000 1.018 82 R CB 0.194 30.641 30.300 0.246 0.000 0.962 82 R HN 0.648 nan 8.270 nan 0.000 0.428 83 I N 6.261 126.856 120.570 0.041 0.000 2.404 83 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 83 I C -0.231 175.829 176.117 -0.095 0.000 0.992 83 I CA -0.766 60.496 61.300 -0.064 0.000 1.149 83 I CB 1.558 39.545 38.000 -0.022 0.000 1.315 83 I HN 0.517 nan 8.210 nan 0.000 0.446 84 I N 4.577 125.021 120.570 -0.209 0.000 2.499 84 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 84 I C -0.928 175.056 176.117 -0.220 0.000 1.048 84 I CA -0.526 60.667 61.300 -0.177 0.000 1.062 84 I CB 2.321 40.191 38.000 -0.217 0.000 1.238 84 I HN 0.472 nan 8.210 nan 0.000 0.426 85 D N 5.492 125.801 120.400 -0.152 0.000 2.313 85 D HA 0.212 4.852 4.640 -0.000 0.000 0.239 85 D C 0.680 176.903 176.300 -0.128 0.000 1.142 85 D CA -0.073 53.847 54.000 -0.132 0.000 0.847 85 D CB 1.302 42.050 40.800 -0.086 0.000 1.082 85 D HN 0.372 nan 8.370 nan 0.000 0.480 86 K N 1.044 121.371 120.400 -0.121 0.000 2.228 86 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 86 K C 1.896 178.455 176.600 -0.068 0.000 1.051 86 K CA 1.188 57.416 56.287 -0.098 0.000 0.960 86 K CB 0.134 32.600 32.500 -0.056 0.000 0.743 86 K HN 0.533 nan 8.250 nan 0.000 0.458 87 T N -0.609 113.911 114.554 -0.056 0.000 2.881 87 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 87 T C 1.663 176.339 174.700 -0.039 0.000 1.068 87 T CA 0.927 63.003 62.100 -0.040 0.000 1.131 87 T CB -0.111 68.739 68.868 -0.031 0.000 0.871 87 T HN 0.147 nan 8.240 nan 0.000 0.479 88 Q N 0.491 120.262 119.800 -0.048 0.000 2.373 88 Q HA 0.325 4.665 4.340 -0.000 0.000 0.206 88 Q C -0.172 175.800 176.000 -0.046 0.000 0.942 88 Q CA 0.084 55.863 55.803 -0.040 0.000 0.953 88 Q CB -0.045 28.672 28.738 -0.037 0.000 1.022 88 Q HN 0.573 nan 8.270 nan 0.000 0.502 89 L N 1.309 122.495 121.223 -0.061 0.000 2.346 89 L HA 0.331 4.671 4.340 -0.000 0.000 0.274 89 L C -0.137 176.707 176.870 -0.042 0.000 1.007 89 L CA -1.017 53.779 54.840 -0.072 0.000 0.818 89 L CB 1.693 43.664 42.059 -0.146 0.000 1.284 89 L HN 0.170 nan 8.230 nan 0.000 0.424 90 N N -0.280 118.405 118.700 -0.024 0.000 2.495 90 N HA 0.224 4.964 4.740 -0.000 0.000 0.280 90 N C 0.451 175.956 175.510 -0.009 0.000 1.168 90 N CA -0.728 52.317 53.050 -0.009 0.000 0.978 90 N CB 1.316 39.808 38.487 0.009 0.000 1.191 90 N HN 0.409 nan 8.380 nan 0.000 0.497 91 S N 0.228 115.925 115.700 -0.005 0.000 2.374 91 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 91 S C 1.839 176.443 174.600 0.008 0.000 1.037 91 S CA 1.441 59.638 58.200 -0.006 0.000 1.024 91 S CB -0.619 62.576 63.200 -0.009 0.000 0.861 91 S HN 0.728 nan 8.310 nan 0.000 0.456 92 S N 0.951 116.663 115.700 0.020 0.000 2.370 92 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 92 S C 2.025 176.659 174.600 0.056 0.000 1.033 92 S CA 1.792 60.015 58.200 0.038 0.000 1.011 92 S CB -0.381 62.847 63.200 0.047 0.000 0.852 92 S HN 0.457 nan 8.310 nan 0.000 0.457 93 S N 1.006 116.735 115.700 0.048 0.000 2.377 93 S HA 0.198 4.668 4.470 -0.000 0.000 0.223 93 S C 1.778 176.338 174.600 -0.065 0.000 1.030 93 S CA 0.801 59.028 58.200 0.045 0.000 0.970 93 S CB -0.436 62.794 63.200 0.050 0.000 0.830 93 S HN 0.454 nan 8.310 nan 0.000 0.473 94 L N 1.522 122.705 121.223 -0.066 0.000 2.021 94 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 94 L C 2.717 179.645 176.870 0.097 0.000 1.074 94 L CA 1.609 56.439 54.840 -0.017 0.000 0.760 94 L CB -0.658 41.415 42.059 0.023 0.000 0.889 94 L HN 0.414 nan 8.230 nan 0.000 0.433 95 Q N -0.424 119.416 119.800 0.067 0.000 2.061 95 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 95 Q C 2.260 178.321 176.000 0.101 0.000 0.984 95 Q CA 1.864 57.715 55.803 0.081 0.000 0.846 95 Q CB -0.189 28.573 28.738 0.041 0.000 0.902 95 Q HN 0.349 nan 8.270 nan 0.000 0.421 96 K N 0.490 120.945 120.400 0.091 0.000 2.097 96 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 96 K C 2.018 178.693 176.600 0.125 0.000 1.049 96 K CA 0.817 57.180 56.287 0.125 0.000 0.933 96 K CB -0.103 32.510 32.500 0.188 0.000 0.717 96 K HN 0.085 nan 8.250 nan 0.000 0.442 97 L N 0.855 122.094 121.223 0.027 0.000 1.932 97 L HA -0.156 4.184 4.340 -0.000 0.000 0.217 97 L C 1.935 178.709 176.870 -0.160 0.000 1.077 97 L CA 1.857 56.609 54.840 -0.147 0.000 0.765 97 L CB -0.992 40.782 42.059 -0.473 0.000 0.888 97 L HN 0.130 nan 8.230 nan 0.000 0.433 98 F N 0.173 120.047 119.950 -0.128 0.000 2.236 98 F HA -0.244 4.283 4.527 -0.000 0.000 0.302 98 F C 2.744 178.509 175.800 -0.057 0.000 1.073 98 F CA 1.887 59.825 58.000 -0.103 0.000 1.336 98 F CB -0.514 38.431 39.000 -0.092 0.000 1.040 98 F HN 0.227 nan 8.300 nan 0.000 0.507 99 R N 0.770 121.352 120.500 0.135 0.000 2.092 99 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 99 R C 1.874 178.212 176.300 0.064 0.000 1.119 99 R CA 1.807 57.959 56.100 0.088 0.000 0.970 99 R CB -0.283 30.065 30.300 0.079 0.000 0.864 99 R HN 0.308 nan 8.270 nan 0.000 0.440 100 E N -0.193 120.048 120.200 0.067 0.000 2.158 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 100 E C 1.974 178.601 176.600 0.045 0.000 0.982 100 E CA 0.893 57.347 56.400 0.091 0.000 0.823 100 E CB 0.232 30.050 29.700 0.197 0.000 0.766 100 E HN 0.132 nan 8.360 nan 0.000 0.468 101 V N 1.597 121.479 119.914 -0.054 0.000 2.332 101 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 101 V C 2.229 178.275 176.094 -0.080 0.000 1.055 101 V CA 1.833 64.062 62.300 -0.120 0.000 1.038 101 V CB -0.440 31.232 31.823 -0.252 0.000 0.651 101 V HN 0.222 nan 8.190 nan 0.000 0.450 102 R N -0.489 119.994 120.500 -0.027 0.000 2.092 102 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 102 R C 2.251 178.538 176.300 -0.021 0.000 1.119 102 R CA 1.488 57.575 56.100 -0.023 0.000 0.970 102 R CB -0.376 29.933 30.300 0.016 0.000 0.864 102 R HN 0.440 nan 8.270 nan 0.000 0.440 103 I N 0.580 121.150 120.570 0.001 0.000 2.286 103 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 103 I C 2.504 178.618 176.117 -0.006 0.000 1.115 103 I CA 1.325 62.626 61.300 0.002 0.000 1.392 103 I CB -0.171 37.842 38.000 0.022 0.000 1.065 103 I HN 0.231 nan 8.210 nan 0.000 0.418 104 M N 0.099 119.698 119.600 -0.003 0.000 2.296 104 M HA -0.181 4.299 4.480 -0.000 0.000 0.265 104 M C 1.964 178.242 176.300 -0.037 0.000 1.064 104 M CA 1.584 56.883 55.300 -0.002 0.000 1.109 104 M CB -0.073 32.533 32.600 0.010 0.000 1.396 104 M HN 0.069 nan 8.290 nan 0.000 0.430 105 K N -1.059 119.277 120.400 -0.107 0.000 2.432 105 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 105 K C 1.482 178.109 176.600 0.043 0.000 1.038 105 K CA 0.363 56.555 56.287 -0.157 0.000 0.986 105 K CB 0.403 32.716 32.500 -0.311 0.000 0.782 105 K HN 0.155 nan 8.250 nan 0.000 0.485 106 V N 0.857 120.795 119.914 0.039 0.000 3.621 106 V HA 0.115 4.234 4.120 -0.000 0.000 0.263 106 V C 0.125 176.281 176.094 0.104 0.000 1.272 106 V CA 0.094 62.436 62.300 0.070 0.000 1.080 106 V CB 0.352 32.193 31.823 0.031 0.000 0.816 106 V HN 0.137 nan 8.190 nan 0.000 0.451 107 L N 2.471 123.745 121.223 0.085 0.000 2.385 107 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 107 L C 0.026 177.038 176.870 0.236 0.000 1.125 107 L CA 0.038 54.974 54.840 0.160 0.000 0.890 107 L CB -0.204 41.861 42.059 0.010 0.000 1.251 107 L HN 0.153 nan 8.230 nan 0.000 0.445 108 N N 2.922 121.799 118.700 0.296 0.000 3.105 108 N HA 0.117 4.857 4.740 -0.000 0.000 0.256 108 N C -0.909 174.599 175.510 -0.002 0.000 1.174 108 N CA -0.074 53.076 53.050 0.166 0.000 1.030 108 N CB 0.103 38.690 38.487 0.167 0.000 1.305 108 N HN 0.442 nan 8.380 nan 0.000 0.509 109 H N 2.038 121.003 119.070 -0.174 0.000 2.717 109 H HA 0.385 4.941 4.556 -0.000 0.000 0.366 109 H C -2.259 172.936 175.328 -0.222 0.000 1.132 109 H CA -1.697 54.056 56.048 -0.491 0.000 1.180 109 H CB 2.632 31.973 29.762 -0.701 0.000 1.678 109 H HN 0.226 nan 8.280 nan 0.000 0.537 110 P HA 0.023 nan 4.420 nan 0.000 0.242 110 P C -0.434 176.933 177.300 0.111 0.000 1.197 110 P CA 0.595 63.657 63.100 -0.063 0.000 0.765 110 P CB 0.321 31.925 31.700 -0.159 0.000 0.936 111 N N -0.466 118.451 118.700 0.362 0.000 2.299 111 N HA 0.275 5.015 4.740 -0.000 0.000 0.246 111 N C -0.336 175.243 175.510 0.114 0.000 1.254 111 N CA -0.114 53.051 53.050 0.191 0.000 0.879 111 N CB 0.633 39.216 38.487 0.160 0.000 1.214 111 N HN 0.087 nan 8.380 nan 0.000 0.510 112 I N 1.362 122.010 120.570 0.131 0.000 2.476 112 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 112 I C 0.062 176.240 176.117 0.101 0.000 1.040 112 I CA -1.295 60.076 61.300 0.120 0.000 1.094 112 I CB 1.785 39.825 38.000 0.067 0.000 1.219 112 I HN -0.119 nan 8.210 nan 0.000 0.450 113 V N 5.477 125.440 119.914 0.081 0.000 2.678 113 V HA 0.035 4.155 4.120 -0.000 0.000 0.304 113 V C 0.357 176.447 176.094 -0.006 0.000 1.086 113 V CA 0.457 62.775 62.300 0.029 0.000 1.246 113 V CB 0.493 32.321 31.823 0.007 0.000 0.861 113 V HN 0.641 nan 8.190 nan 0.000 0.491 114 K N 4.020 124.375 120.400 -0.076 0.000 2.090 114 K HA 0.506 4.826 4.320 -0.000 0.000 0.250 114 K C -0.560 175.865 176.600 -0.293 0.000 1.004 114 K CA -0.734 55.488 56.287 -0.108 0.000 0.919 114 K CB 1.464 33.940 32.500 -0.040 0.000 1.045 114 K HN 0.865 nan 8.250 nan 0.000 0.471 115 L N 2.170 123.325 121.223 -0.113 0.000 2.317 115 L HA 0.324 4.664 4.340 -0.000 0.000 0.281 115 L C -0.063 176.924 176.870 0.195 0.000 1.024 115 L CA 0.137 54.941 54.840 -0.061 0.000 0.810 115 L CB 0.850 42.906 42.059 -0.005 0.000 1.240 115 L HN 0.522 nan 8.230 nan 0.000 0.427 116 F N 1.429 121.542 119.950 0.273 0.000 2.553 116 F HA 0.420 4.947 4.527 -0.000 0.000 0.282 116 F C 0.732 176.714 175.800 0.304 0.000 1.089 116 F CA -0.112 58.039 58.000 0.252 0.000 1.411 116 F CB 0.152 39.246 39.000 0.158 0.000 1.125 116 F HN 0.569 nan 8.300 nan 0.000 0.610 117 E N -0.705 119.780 120.200 0.475 0.000 2.407 117 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 117 E C -1.925 174.823 176.600 0.246 0.000 1.012 117 E CA -0.459 56.167 56.400 0.377 0.000 0.800 117 E CB 2.664 32.572 29.700 0.347 0.000 1.276 117 E HN -0.261 nan 8.360 nan 0.000 0.452 118 V N 3.914 123.957 119.914 0.214 0.000 2.488 118 V HA 0.404 4.524 4.120 -0.000 0.000 0.293 118 V C -0.583 175.602 176.094 0.152 0.000 1.027 118 V CA -0.498 61.878 62.300 0.126 0.000 0.862 118 V CB 1.343 33.207 31.823 0.069 0.000 1.008 118 V HN 0.524 nan 8.190 nan 0.000 0.428 119 I N 4.231 124.903 120.570 0.170 0.000 2.354 119 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 119 I C -0.023 176.237 176.117 0.239 0.000 0.989 119 I CA -0.308 61.121 61.300 0.215 0.000 1.188 119 I CB 1.630 39.761 38.000 0.219 0.000 1.342 119 I HN 0.579 nan 8.210 nan 0.000 0.457 120 E N 5.702 126.014 120.200 0.188 0.000 2.218 120 E HA 0.377 4.727 4.350 -0.000 0.000 0.263 120 E C -0.782 175.903 176.600 0.142 0.000 0.879 120 E CA -0.412 56.078 56.400 0.150 0.000 0.762 120 E CB 1.941 31.742 29.700 0.168 0.000 1.166 120 E HN 0.769 nan 8.360 nan 0.000 0.415 121 T N 0.636 115.265 114.554 0.125 0.000 2.876 121 T HA 0.221 4.570 4.350 -0.000 0.000 0.277 121 T C 1.152 175.886 174.700 0.058 0.000 0.997 121 T CA -0.389 61.773 62.100 0.103 0.000 0.966 121 T CB 1.154 70.102 68.868 0.132 0.000 1.312 121 T HN 0.417 nan 8.240 nan 0.000 0.598 122 E N 0.497 120.723 120.200 0.044 0.000 2.038 122 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 122 E C 1.785 178.390 176.600 0.007 0.000 1.000 122 E CA 1.795 58.208 56.400 0.022 0.000 0.803 122 E CB -0.157 29.554 29.700 0.018 0.000 0.750 122 E HN 0.671 nan 8.360 nan 0.000 0.448 123 K N -1.092 119.307 120.400 -0.002 0.000 2.360 123 K HA 0.167 4.487 4.320 -0.000 0.000 0.196 123 K C -0.290 176.269 176.600 -0.070 0.000 1.049 123 K CA 0.535 56.806 56.287 -0.027 0.000 1.049 123 K CB 1.165 33.653 32.500 -0.021 0.000 0.881 123 K HN 0.087 nan 8.250 nan 0.000 0.542 124 T N 0.612 115.114 114.554 -0.087 0.000 2.907 124 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 124 T C -1.257 173.287 174.700 -0.261 0.000 1.043 124 T CA -0.780 61.178 62.100 -0.236 0.000 1.003 124 T CB 2.271 70.915 68.868 -0.374 0.000 1.084 124 T HN -0.094 nan 8.240 nan 0.000 0.483 125 L N 2.363 123.341 121.223 -0.409 0.000 2.406 125 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 125 L C -1.896 174.738 176.870 -0.393 0.000 0.982 125 L CA -0.650 54.002 54.840 -0.314 0.000 0.843 125 L CB 0.761 42.630 42.059 -0.317 0.000 1.225 125 L HN 0.677 nan 8.230 nan 0.000 0.412 126 Y N 5.385 125.641 120.300 -0.074 0.000 2.326 126 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 126 Y C -0.175 175.673 175.900 -0.088 0.000 1.023 126 Y CA -0.676 57.381 58.100 -0.071 0.000 1.143 126 Y CB 1.284 39.712 38.460 -0.053 0.000 1.183 126 Y HN 0.346 nan 8.280 nan 0.000 0.485 127 L N 5.109 126.358 121.223 0.042 0.000 2.337 127 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 127 L C -0.933 175.957 176.870 0.033 0.000 1.018 127 L CA -0.860 53.985 54.840 0.009 0.000 0.876 127 L CB 0.811 42.848 42.059 -0.036 0.000 1.236 127 L HN 0.410 nan 8.230 nan 0.000 0.436 128 V N 5.003 124.930 119.914 0.022 0.000 2.427 128 V HA 0.307 4.427 4.120 -0.000 0.000 0.268 128 V C 0.475 176.618 176.094 0.083 0.000 1.046 128 V CA -0.044 62.264 62.300 0.013 0.000 0.970 128 V CB 0.834 32.617 31.823 -0.066 0.000 1.001 128 V HN 0.783 nan 8.190 nan 0.000 0.476 129 M N 2.002 121.614 119.600 0.021 0.000 2.704 129 M HA 0.690 5.170 4.480 -0.000 0.000 0.284 129 M C -0.351 175.814 176.300 -0.226 0.000 1.275 129 M CA -0.912 54.264 55.300 -0.206 0.000 0.811 129 M CB 1.945 34.486 32.600 -0.098 0.000 1.741 129 M HN 0.403 nan 8.290 nan 0.000 0.458 130 E N 1.233 121.132 120.200 -0.502 0.000 2.529 130 E HA -0.035 4.315 4.350 -0.000 0.000 0.259 130 E C -1.853 174.795 176.600 0.079 0.000 0.966 130 E CA 0.195 56.478 56.400 -0.195 0.000 0.937 130 E CB 0.487 30.078 29.700 -0.181 0.000 0.923 130 E HN 0.506 nan 8.360 nan 0.000 0.468 131 Y N 3.103 123.432 120.300 0.048 0.000 2.323 131 Y HA 0.469 5.019 4.550 -0.000 0.000 0.331 131 Y C -0.725 175.206 175.900 0.051 0.000 1.092 131 Y CA -1.086 57.043 58.100 0.049 0.000 1.150 131 Y CB 1.342 39.843 38.460 0.068 0.000 1.200 131 Y HN 0.456 nan 8.280 nan 0.000 0.472 132 A N 4.247 126.740 122.820 -0.544 0.000 2.412 132 A HA 0.373 4.693 4.320 -0.000 0.000 0.334 132 A C 0.810 177.928 177.584 -0.776 0.000 1.419 132 A CA -0.016 51.734 52.037 -0.478 0.000 0.930 132 A CB -0.471 18.406 19.000 -0.206 0.000 1.149 132 A HN 0.970 nan 8.150 nan 0.000 0.515 133 S N 1.612 116.890 115.700 -0.702 0.000 2.493 133 S HA -0.083 4.387 4.470 -0.000 0.000 0.243 133 S C 1.419 175.922 174.600 -0.162 0.000 0.991 133 S CA 1.315 59.243 58.200 -0.453 0.000 0.957 133 S CB -0.113 63.047 63.200 -0.066 0.000 0.756 133 S HN 0.984 nan 8.310 nan 0.000 0.521 134 G N 0.361 109.082 108.800 -0.133 0.000 3.042 134 G HA2 0.502 4.462 3.960 -0.000 0.000 0.212 134 G HA3 0.502 4.462 3.960 -0.000 0.000 0.212 134 G C 0.863 175.770 174.900 0.011 0.000 1.166 134 G CA 0.065 45.151 45.100 -0.023 0.000 0.767 134 G HN 1.062 nan 8.290 nan 0.000 0.546 135 G N 0.212 108.994 108.800 -0.029 0.000 2.562 135 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.250 135 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.250 135 G C -0.222 174.705 174.900 0.046 0.000 1.269 135 G CA -0.214 44.904 45.100 0.029 0.000 0.919 135 G HN 0.476 nan 8.290 nan 0.000 0.574 136 E N -0.936 119.323 120.200 0.098 0.000 2.349 136 E HA 0.423 4.773 4.350 -0.000 0.000 0.265 136 E C 1.389 178.076 176.600 0.145 0.000 1.064 136 E CA -0.273 56.198 56.400 0.119 0.000 0.886 136 E CB 1.791 31.599 29.700 0.181 0.000 1.036 136 E HN 0.334 nan 8.360 nan 0.000 0.413 137 V N 2.394 122.380 119.914 0.120 0.000 2.548 137 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 137 V C 1.670 177.886 176.094 0.202 0.000 1.055 137 V CA 1.433 63.801 62.300 0.113 0.000 1.065 137 V CB -0.478 31.379 31.823 0.057 0.000 0.681 137 V HN 0.695 nan 8.190 nan 0.000 0.462 138 F N 1.648 121.649 119.950 0.085 0.000 2.095 138 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 138 F C 2.208 178.080 175.800 0.121 0.000 1.104 138 F CA 2.260 60.322 58.000 0.103 0.000 1.232 138 F CB -0.296 38.749 39.000 0.074 0.000 0.987 138 F HN 0.214 nan 8.300 nan 0.000 0.475 139 D N -0.702 119.813 120.400 0.192 0.000 2.117 139 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 139 D C 1.983 178.315 176.300 0.054 0.000 0.987 139 D CA 1.615 55.656 54.000 0.068 0.000 0.829 139 D CB -0.876 40.034 40.800 0.183 0.000 0.961 139 D HN 0.438 nan 8.370 nan 0.000 0.460 140 Y N 1.646 121.963 120.300 0.029 0.000 2.053 140 Y HA -0.205 4.345 4.550 -0.000 0.000 0.277 140 Y C 2.302 178.236 175.900 0.057 0.000 1.159 140 Y CA 1.468 59.615 58.100 0.079 0.000 1.125 140 Y CB -0.580 37.903 38.460 0.039 0.000 0.969 140 Y HN -0.094 nan 8.280 nan 0.000 0.492 141 L N -1.010 120.382 121.223 0.282 0.000 2.189 141 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 141 L C 2.330 179.164 176.870 -0.059 0.000 1.097 141 L CA 1.061 55.981 54.840 0.134 0.000 0.764 141 L CB -0.676 41.432 42.059 0.081 0.000 0.900 141 L HN 0.213 nan 8.230 nan 0.000 0.436 142 V N -0.260 119.543 119.914 -0.185 0.000 2.307 142 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 142 V C 2.623 178.617 176.094 -0.167 0.000 1.045 142 V CA 1.842 64.007 62.300 -0.224 0.000 1.024 142 V CB -0.572 31.062 31.823 -0.314 0.000 0.651 142 V HN 0.489 nan 8.190 nan 0.000 0.449 143 A N -0.577 122.132 122.820 -0.185 0.000 1.825 143 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 143 A C 1.973 179.333 177.584 -0.373 0.000 1.206 143 A CA 1.647 53.499 52.037 -0.307 0.000 0.609 143 A CB -0.855 17.890 19.000 -0.425 0.000 0.851 143 A HN 0.694 nan 8.150 nan 0.000 0.445 144 H N 0.103 118.979 119.070 -0.324 0.000 2.547 144 H HA 0.274 4.830 4.556 -0.000 0.000 0.266 144 H C 1.518 176.756 175.328 -0.151 0.000 0.988 144 H CA 0.259 56.138 56.048 -0.283 0.000 1.147 144 H CB -0.548 28.921 29.762 -0.489 0.000 1.365 144 H HN 0.716 nan 8.280 nan 0.000 0.589 145 G N 2.258 111.037 108.800 -0.035 0.000 2.598 145 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.269 145 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.269 145 G C 0.224 175.141 174.900 0.029 0.000 1.289 145 G CA 0.072 45.161 45.100 -0.019 0.000 0.926 145 G HN 0.591 nan 8.290 nan 0.000 0.567 146 R N -0.822 119.669 120.500 -0.015 0.000 2.873 146 R HA 0.399 4.739 4.340 -0.000 0.000 0.267 146 R C 0.794 177.107 176.300 0.023 0.000 1.009 146 R CA 0.227 56.317 56.100 -0.017 0.000 1.152 146 R CB 0.154 30.391 30.300 -0.105 0.000 1.047 146 R HN 0.540 nan 8.270 nan 0.000 0.470 147 M N 0.371 119.987 119.600 0.028 0.000 2.471 147 M HA 0.306 4.786 4.480 -0.000 0.000 0.309 147 M C 0.135 176.438 176.300 0.004 0.000 1.186 147 M CA -0.691 54.637 55.300 0.046 0.000 1.008 147 M CB 1.642 34.273 32.600 0.051 0.000 1.551 147 M HN 0.439 nan 8.290 nan 0.000 0.477 148 K N 0.816 121.225 120.400 0.014 0.000 2.185 148 K HA 0.074 4.394 4.320 -0.000 0.000 0.271 148 K C 0.527 177.156 176.600 0.049 0.000 1.013 148 K CA -0.093 56.197 56.287 0.006 0.000 0.943 148 K CB 1.076 33.574 32.500 -0.003 0.000 0.998 148 K HN 0.550 nan 8.250 nan 0.000 0.468 149 E N 2.033 122.279 120.200 0.076 0.000 2.169 149 E HA -0.284 4.066 4.350 -0.000 0.000 0.202 149 E C 1.442 178.080 176.600 0.063 0.000 1.016 149 E CA 1.823 58.322 56.400 0.166 0.000 0.817 149 E CB 0.159 29.964 29.700 0.175 0.000 0.736 149 E HN 0.400 nan 8.360 nan 0.000 0.462 150 K N 0.006 120.404 120.400 -0.004 0.000 2.217 150 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 150 K C 2.000 178.591 176.600 -0.015 0.000 1.051 150 K CA 1.253 57.510 56.287 -0.050 0.000 0.952 150 K CB 0.074 32.548 32.500 -0.043 0.000 0.736 150 K HN 0.122 nan 8.250 nan 0.000 0.453 151 E N -0.243 119.968 120.200 0.018 0.000 2.060 151 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 151 E C 1.791 178.425 176.600 0.055 0.000 0.974 151 E CA 0.758 57.172 56.400 0.023 0.000 0.808 151 E CB -0.060 29.650 29.700 0.017 0.000 0.768 151 E HN 0.357 nan 8.360 nan 0.000 0.453 152 A N 2.032 124.917 122.820 0.108 0.000 1.841 152 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 152 A C 2.212 179.964 177.584 0.279 0.000 1.199 152 A CA 1.974 54.122 52.037 0.186 0.000 0.621 152 A CB -0.850 18.289 19.000 0.231 0.000 0.835 152 A HN 0.306 nan 8.150 nan 0.000 0.445 153 R N -0.319 120.359 120.500 0.297 0.000 2.165 153 R HA -0.266 4.074 4.340 -0.000 0.000 0.254 153 R C 2.183 178.574 176.300 0.151 0.000 1.153 153 R CA 2.040 58.236 56.100 0.159 0.000 0.971 153 R CB -0.559 29.519 30.300 -0.369 0.000 0.878 153 R HN 0.484 nan 8.270 nan 0.000 0.449 154 A N 0.727 123.606 122.820 0.098 0.000 1.908 154 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 154 A C 1.919 179.557 177.584 0.090 0.000 1.181 154 A CA 1.958 54.046 52.037 0.085 0.000 0.627 154 A CB -0.283 18.748 19.000 0.052 0.000 0.818 154 A HN 0.483 nan 8.150 nan 0.000 0.445 155 K N -2.293 118.173 120.400 0.110 0.000 2.168 155 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 155 K C 1.727 178.411 176.600 0.141 0.000 1.049 155 K CA 0.841 57.183 56.287 0.091 0.000 0.974 155 K CB -0.241 32.290 32.500 0.051 0.000 0.792 155 K HN 0.368 nan 8.250 nan 0.000 0.463 156 F N 3.030 123.029 119.950 0.083 0.000 2.333 156 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 156 F C 2.081 177.948 175.800 0.112 0.000 1.083 156 F CA 1.174 59.236 58.000 0.103 0.000 1.395 156 F CB 0.070 39.181 39.000 0.185 0.000 1.056 156 F HN -0.110 nan 8.300 nan 0.000 0.529 157 R N -0.243 120.348 120.500 0.152 0.000 2.062 157 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 157 R C 2.257 178.544 176.300 -0.022 0.000 1.136 157 R CA 1.821 57.943 56.100 0.037 0.000 0.948 157 R CB -0.537 29.766 30.300 0.006 0.000 0.845 157 R HN 0.359 nan 8.270 nan 0.000 0.430 158 Q N 0.372 120.179 119.800 0.011 0.000 2.077 158 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 158 Q C 2.183 178.163 176.000 -0.033 0.000 0.989 158 Q CA 1.639 57.458 55.803 0.027 0.000 0.853 158 Q CB -0.198 28.566 28.738 0.043 0.000 0.907 158 Q HN 0.384 nan 8.270 nan 0.000 0.418 159 I N -0.070 120.434 120.570 -0.109 0.000 2.076 159 I HA -0.292 3.878 4.170 -0.000 0.000 0.237 159 I C 2.245 178.214 176.117 -0.247 0.000 1.059 159 I CA 1.149 62.336 61.300 -0.188 0.000 1.317 159 I CB -0.544 37.303 38.000 -0.255 0.000 1.037 159 I HN 0.063 nan 8.210 nan 0.000 0.398 160 V N 0.183 119.872 119.914 -0.375 0.000 2.469 160 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 160 V C 2.628 178.646 176.094 -0.126 0.000 1.064 160 V CA 2.167 64.296 62.300 -0.286 0.000 1.066 160 V CB -0.669 30.968 31.823 -0.311 0.000 0.667 160 V HN 0.478 nan 8.190 nan 0.000 0.461 161 S N -0.231 115.426 115.700 -0.073 0.000 2.368 161 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 161 S C 2.134 176.686 174.600 -0.081 0.000 1.030 161 S CA 1.608 59.827 58.200 0.033 0.000 0.999 161 S CB -0.266 63.026 63.200 0.154 0.000 0.844 161 S HN 0.620 nan 8.310 nan 0.000 0.459 162 A N 0.972 123.614 122.820 -0.297 0.000 1.845 162 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 162 A C 2.351 179.757 177.584 -0.296 0.000 1.195 162 A CA 1.865 53.508 52.037 -0.657 0.000 0.616 162 A CB -1.234 17.497 19.000 -0.447 0.000 0.832 162 A HN 0.451 nan 8.150 nan 0.000 0.443 163 V N 0.365 120.200 119.914 -0.132 0.000 2.332 163 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 163 V C 2.784 178.635 176.094 -0.404 0.000 1.055 163 V CA 2.218 64.444 62.300 -0.123 0.000 1.038 163 V CB -0.823 30.898 31.823 -0.171 0.000 0.651 163 V HN 0.654 nan 8.190 nan 0.000 0.450 164 Q N -0.481 119.176 119.800 -0.237 0.000 2.050 164 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 164 Q C 2.251 178.215 176.000 -0.061 0.000 0.980 164 Q CA 2.211 57.938 55.803 -0.127 0.000 0.840 164 Q CB -0.515 28.227 28.738 0.007 0.000 0.898 164 Q HN 0.733 nan 8.270 nan 0.000 0.424 165 Y N 0.529 120.726 120.300 -0.171 0.000 2.181 165 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 165 Y C 2.375 178.160 175.900 -0.192 0.000 1.179 165 Y CA 1.664 59.682 58.100 -0.136 0.000 1.179 165 Y CB -0.722 37.621 38.460 -0.195 0.000 0.973 165 Y HN 0.240 nan 8.280 nan 0.000 0.519 166 C N -0.680 118.341 119.300 -0.465 0.000 2.467 166 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 166 C C 2.473 177.338 174.990 -0.208 0.000 1.347 166 C CA 1.008 59.713 59.018 -0.522 0.000 1.748 166 C CB -1.455 25.907 27.740 -0.630 0.000 1.977 166 C HN 0.649 nan 8.230 nan 0.000 0.501 167 H N 0.412 119.379 119.070 -0.172 0.000 2.421 167 H HA -0.175 4.380 4.556 -0.000 0.000 0.298 167 H C 2.338 177.441 175.328 -0.375 0.000 1.087 167 H CA 1.147 57.081 56.048 -0.189 0.000 1.330 167 H CB -0.058 29.644 29.762 -0.100 0.000 1.388 167 H HN 0.610 nan 8.280 nan 0.000 0.526 168 Q N 0.914 120.604 119.800 -0.184 0.000 2.112 168 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 168 Q C 1.503 177.298 176.000 -0.342 0.000 0.987 168 Q CA 1.290 56.943 55.803 -0.249 0.000 0.858 168 Q CB 0.034 28.719 28.738 -0.088 0.000 0.905 168 Q HN 0.448 nan 8.270 nan 0.000 0.420 169 K N -0.475 119.762 120.400 -0.272 0.000 2.417 169 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 169 K C -0.626 176.018 176.600 0.073 0.000 1.023 169 K CA -0.110 56.111 56.287 -0.110 0.000 1.122 169 K CB 0.387 32.783 32.500 -0.174 0.000 0.850 169 K HN 0.078 nan 8.250 nan 0.000 0.521 170 F N 0.327 120.270 119.950 -0.011 0.000 3.056 170 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 170 F C -0.250 175.561 175.800 0.019 0.000 0.907 170 F CA 0.272 58.277 58.000 0.008 0.000 1.113 170 F CB -1.986 37.012 39.000 -0.003 0.000 1.123 170 F HN 0.030 nan 8.300 nan 0.000 0.661 171 I N 0.991 121.629 120.570 0.114 0.000 2.359 171 I HA 0.440 4.610 4.170 -0.000 0.000 0.284 171 I C -0.062 176.209 176.117 0.256 0.000 1.018 171 I CA -1.115 60.262 61.300 0.129 0.000 1.173 171 I CB 1.370 39.381 38.000 0.019 0.000 1.326 171 I HN 0.001 nan 8.210 nan 0.000 0.462 172 V N 4.814 124.877 119.914 0.249 0.000 2.472 172 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 172 V C 0.928 177.195 176.094 0.288 0.000 1.037 172 V CA -0.069 62.424 62.300 0.321 0.000 0.908 172 V CB 1.466 33.390 31.823 0.169 0.000 0.985 172 V HN 0.778 nan 8.190 nan 0.000 0.454 173 H N 5.125 124.324 119.070 0.214 0.000 2.363 173 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 173 H C 1.736 177.050 175.328 -0.022 0.000 1.074 173 H CA 2.109 58.151 56.048 -0.009 0.000 1.354 173 H CB 0.256 29.779 29.762 -0.398 0.000 1.397 173 H HN 0.933 nan 8.280 nan 0.000 0.516 174 R N -0.653 120.010 120.500 0.272 0.000 3.884 174 R HA -0.202 4.138 4.340 -0.000 0.000 0.464 174 R C -0.478 175.953 176.300 0.220 0.000 0.963 174 R CA 1.402 57.645 56.100 0.240 0.000 1.408 174 R CB -1.404 28.977 30.300 0.136 0.000 2.054 174 R HN 0.393 nan 8.270 nan 0.000 0.522 175 D N 0.037 120.644 120.400 0.345 0.000 2.992 175 D HA 0.184 4.824 4.640 -0.000 0.000 0.372 175 D C -1.176 175.141 176.300 0.030 0.000 1.374 175 D CA -0.358 53.750 54.000 0.180 0.000 0.769 175 D CB 0.398 41.244 40.800 0.076 0.000 1.215 175 D HN -0.074 nan 8.370 nan 0.000 0.473 176 L N 2.177 123.301 121.223 -0.166 0.000 2.410 176 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 176 L C 0.420 177.020 176.870 -0.451 0.000 1.144 176 L CA 0.674 55.231 54.840 -0.472 0.000 0.863 176 L CB 0.137 41.969 42.059 -0.378 0.000 1.140 176 L HN 0.247 nan 8.230 nan 0.000 0.463 177 K N 2.460 122.510 120.400 -0.583 0.000 2.533 177 K HA 0.723 5.043 4.320 -0.000 0.000 0.284 177 K C 0.126 176.430 176.600 -0.493 0.000 1.025 177 K CA -0.357 55.328 56.287 -1.004 0.000 0.900 177 K CB 0.812 32.699 32.500 -1.021 0.000 1.519 177 K HN 0.161 nan 8.250 nan 0.000 0.432 178 A N 0.539 123.171 122.820 -0.313 0.000 2.015 178 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 178 A C 1.480 179.085 177.584 0.035 0.000 1.163 178 A CA 1.594 53.652 52.037 0.034 0.000 0.646 178 A CB -0.740 18.437 19.000 0.296 0.000 0.806 178 A HN 0.803 nan 8.150 nan 0.000 0.448 179 E N -0.069 120.091 120.200 -0.067 0.000 2.347 179 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 179 E C 1.291 177.835 176.600 -0.093 0.000 1.008 179 E CA 0.916 57.264 56.400 -0.087 0.000 0.852 179 E CB -0.239 29.322 29.700 -0.232 0.000 0.783 179 E HN 0.773 nan 8.360 nan 0.000 0.505 180 N N -0.504 118.114 118.700 -0.137 0.000 2.236 180 N HA 0.131 4.871 4.740 -0.000 0.000 0.196 180 N C -0.626 174.814 175.510 -0.116 0.000 1.114 180 N CA -0.166 52.804 53.050 -0.134 0.000 0.859 180 N CB 0.488 38.859 38.487 -0.194 0.000 0.982 180 N HN 0.023 nan 8.380 nan 0.000 0.493 181 L N 2.402 123.571 121.223 -0.090 0.000 2.255 181 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 181 L C -0.475 176.380 176.870 -0.025 0.000 1.046 181 L CA -0.318 54.486 54.840 -0.061 0.000 0.816 181 L CB 0.865 42.895 42.059 -0.048 0.000 1.197 181 L HN -0.081 nan 8.230 nan 0.000 0.427 182 L N 4.087 125.294 121.223 -0.026 0.000 2.358 182 L HA 0.659 4.999 4.340 -0.000 0.000 0.268 182 L C -0.398 176.453 176.870 -0.031 0.000 1.032 182 L CA -0.841 53.985 54.840 -0.023 0.000 0.805 182 L CB 1.629 43.668 42.059 -0.033 0.000 1.253 182 L HN 0.439 nan 8.230 nan 0.000 0.452 183 L N 0.502 121.700 121.223 -0.041 0.000 2.362 183 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 183 L C -0.765 176.070 176.870 -0.059 0.000 1.002 183 L CA -0.857 53.955 54.840 -0.046 0.000 0.818 183 L CB 2.012 44.038 42.059 -0.055 0.000 1.298 183 L HN 0.622 nan 8.230 nan 0.000 0.420 184 D N 1.513 121.892 120.400 -0.036 0.000 2.529 184 D HA 0.287 4.927 4.640 -0.000 0.000 0.273 184 D C 0.846 177.140 176.300 -0.011 0.000 1.197 184 D CA -0.492 53.489 54.000 -0.033 0.000 1.070 184 D CB 1.082 41.894 40.800 0.019 0.000 1.134 184 D HN 0.491 nan 8.370 nan 0.000 0.590 185 A N -0.652 122.174 122.820 0.010 0.000 2.259 185 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 185 A C 0.830 178.432 177.584 0.029 0.000 1.178 185 A CA 0.979 53.032 52.037 0.027 0.000 0.734 185 A CB -0.475 18.554 19.000 0.048 0.000 0.774 185 A HN 0.473 nan 8.150 nan 0.000 0.481 186 D N -1.355 119.060 120.400 0.025 0.000 2.431 186 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 186 D C 0.443 176.745 176.300 0.002 0.000 1.130 186 D CA 0.044 54.055 54.000 0.020 0.000 0.834 186 D CB 0.436 41.252 40.800 0.027 0.000 0.985 186 D HN 0.165 nan 8.370 nan 0.000 0.504 187 M N 0.129 119.723 119.600 -0.011 0.000 2.872 187 M HA -0.204 4.276 4.480 -0.000 0.000 0.200 187 M C -0.444 175.833 176.300 -0.039 0.000 0.582 187 M CA 0.514 55.787 55.300 -0.045 0.000 0.706 187 M CB -2.280 30.285 32.600 -0.059 0.000 2.560 187 M HN 0.056 nan 8.290 nan 0.000 0.476 188 N N 0.755 119.448 118.700 -0.012 0.000 2.530 188 N HA 0.383 5.123 4.740 -0.000 0.000 0.277 188 N C 0.199 175.708 175.510 -0.002 0.000 1.168 188 N CA -0.453 52.598 53.050 0.002 0.000 0.979 188 N CB 1.171 39.672 38.487 0.024 0.000 1.141 188 N HN 0.190 nan 8.380 nan 0.000 0.459 189 I N 2.069 122.642 120.570 0.006 0.000 2.474 189 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 189 I C 0.406 176.537 176.117 0.024 0.000 1.048 189 I CA 0.174 61.476 61.300 0.003 0.000 1.383 189 I CB 0.406 38.407 38.000 0.002 0.000 1.412 189 I HN 0.180 nan 8.210 nan 0.000 0.531 190 K N 7.756 128.164 120.400 0.013 0.000 2.621 190 K HA 0.475 4.795 4.320 -0.000 0.000 0.233 190 K C -0.500 176.112 176.600 0.019 0.000 0.972 190 K CA -0.527 55.778 56.287 0.030 0.000 0.988 190 K CB 1.733 34.245 32.500 0.021 0.000 1.187 190 K HN 0.456 nan 8.250 nan 0.000 0.471 191 I N 1.950 122.543 120.570 0.039 0.000 2.634 191 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 191 I C 0.631 176.792 176.117 0.072 0.000 1.124 191 I CA 0.073 61.389 61.300 0.026 0.000 1.417 191 I CB 0.961 38.993 38.000 0.054 0.000 1.396 191 I HN 0.513 nan 8.210 nan 0.000 0.571 192 A N 3.434 126.263 122.820 0.015 0.000 2.387 192 A HA 0.608 4.928 4.320 -0.000 0.000 0.303 192 A C -0.003 177.596 177.584 0.024 0.000 1.145 192 A CA -0.397 51.654 52.037 0.023 0.000 0.801 192 A CB 1.061 20.047 19.000 -0.023 0.000 1.342 192 A HN 0.786 nan 8.150 nan 0.000 0.440 193 D N -1.460 118.922 120.400 -0.030 0.000 3.077 193 D HA -0.183 4.457 4.640 -0.000 0.000 0.212 193 D C 0.389 176.575 176.300 -0.189 0.000 1.125 193 D CA 1.563 55.486 54.000 -0.128 0.000 0.970 193 D CB -1.707 39.008 40.800 -0.142 0.000 1.110 193 D HN 0.494 nan 8.370 nan 0.000 0.419 194 F N 0.463 120.365 119.950 -0.080 0.000 2.075 194 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 194 F C 2.362 178.080 175.800 -0.138 0.000 1.113 194 F CA 1.794 59.731 58.000 -0.104 0.000 1.218 194 F CB -0.001 39.011 39.000 0.019 0.000 0.984 194 F HN 0.164 nan 8.300 nan 0.000 0.472 195 G N -0.722 108.185 108.800 0.177 0.000 2.722 195 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.201 195 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.201 195 G C -0.498 174.475 174.900 0.122 0.000 1.926 195 G CA -0.204 44.970 45.100 0.123 0.000 0.872 195 G HN 0.085 nan 8.290 nan 0.000 0.581 196 F N 1.590 121.555 119.950 0.025 0.000 2.471 196 F HA 0.569 5.096 4.527 -0.000 0.000 0.353 196 F C 0.351 176.167 175.800 0.027 0.000 1.113 196 F CA -1.182 56.848 58.000 0.051 0.000 1.262 196 F CB 1.402 40.434 39.000 0.054 0.000 1.146 196 F HN 0.148 nan 8.300 nan 0.000 0.578 197 S N 4.171 119.444 115.700 -0.710 0.000 2.422 197 S HA 0.300 4.770 4.470 -0.000 0.000 0.308 197 S C 0.264 174.338 174.600 -0.877 0.000 1.097 197 S CA -0.697 57.123 58.200 -0.633 0.000 1.099 197 S CB 0.114 63.138 63.200 -0.294 0.000 0.976 197 S HN 0.762 nan 8.310 nan 0.000 0.471 198 N N 3.160 121.484 118.700 -0.627 0.000 2.449 198 N HA 0.102 4.842 4.740 -0.000 0.000 0.191 198 N C 1.120 176.482 175.510 -0.246 0.000 1.161 198 N CA 0.106 52.908 53.050 -0.415 0.000 0.863 198 N CB 0.299 38.642 38.487 -0.241 0.000 0.980 198 N HN 0.798 nan 8.380 nan 0.000 0.458 199 E N -0.375 119.678 120.200 -0.245 0.000 2.421 199 E HA 0.052 4.402 4.350 -0.000 0.000 0.209 199 E C -0.550 175.935 176.600 -0.192 0.000 0.871 199 E CA -0.212 56.075 56.400 -0.188 0.000 1.064 199 E CB 0.370 29.968 29.700 -0.171 0.000 1.075 199 E HN 0.219 nan 8.360 nan 0.000 0.513 200 F N 2.130 121.843 119.950 -0.395 0.000 2.385 200 F HA 0.361 4.888 4.527 -0.000 0.000 0.360 200 F C 0.179 175.671 175.800 -0.514 0.000 1.122 200 F CA -0.491 57.241 58.000 -0.448 0.000 1.090 200 F CB 1.428 40.154 39.000 -0.456 0.000 1.150 200 F HN -0.250 nan 8.300 nan 0.000 0.472 201 T N 4.342 118.343 114.554 -0.922 0.000 2.726 201 T HA 0.205 4.555 4.350 -0.000 0.000 0.294 201 T C 0.055 173.775 174.700 -1.633 0.000 1.013 201 T CA -0.215 61.362 62.100 -0.872 0.000 0.996 201 T CB 0.327 68.941 68.868 -0.423 0.000 1.016 201 T HN 0.471 nan 8.240 nan 0.000 0.529 202 F N 1.363 120.885 119.950 -0.713 0.000 2.759 202 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 202 F C 1.657 177.304 175.800 -0.254 0.000 1.199 202 F CA 0.027 57.699 58.000 -0.547 0.000 1.272 202 F CB -0.109 38.782 39.000 -0.182 0.000 1.467 202 F HN 0.890 nan 8.300 nan 0.000 0.561 203 G N 0.016 108.698 108.800 -0.196 0.000 2.195 203 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.246 203 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.246 203 G C 1.287 176.173 174.900 -0.025 0.000 0.984 203 G CA 0.420 45.513 45.100 -0.013 0.000 0.633 203 G HN 0.448 nan 8.290 nan 0.000 0.525 204 N N 0.339 119.004 118.700 -0.058 0.000 2.173 204 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 204 N C 1.231 176.711 175.510 -0.050 0.000 1.025 204 N CA 1.008 54.035 53.050 -0.039 0.000 0.852 204 N CB -0.028 38.438 38.487 -0.035 0.000 0.998 204 N HN 0.406 nan 8.380 nan 0.000 0.427 205 K N 1.143 121.489 120.400 -0.090 0.000 2.520 205 K HA 0.389 4.709 4.320 -0.000 0.000 0.256 205 K C 0.250 176.809 176.600 -0.068 0.000 1.033 205 K CA -0.463 55.775 56.287 -0.081 0.000 1.007 205 K CB 0.414 32.849 32.500 -0.109 0.000 1.330 205 K HN -0.030 nan 8.250 nan 0.000 0.507 206 L N 2.511 123.697 121.223 -0.060 0.000 2.589 206 L HA 0.190 4.530 4.340 -0.000 0.000 0.244 206 L C -0.296 176.535 176.870 -0.065 0.000 1.159 206 L CA -0.462 54.358 54.840 -0.033 0.000 1.074 206 L CB 0.262 42.314 42.059 -0.012 0.000 1.391 206 L HN 0.249 nan 8.230 nan 0.000 0.423 207 D N 1.824 122.148 120.400 -0.127 0.000 2.488 207 D HA -0.036 4.604 4.640 -0.000 0.000 0.238 207 D C 0.609 176.795 176.300 -0.191 0.000 1.138 207 D CA 0.487 54.313 54.000 -0.289 0.000 0.873 207 D CB 1.645 42.103 40.800 -0.570 0.000 1.183 207 D HN 0.538 nan 8.370 nan 0.000 0.458 208 E N 0.666 120.765 120.200 -0.169 0.000 2.460 208 E HA 0.024 4.374 4.350 -0.000 0.000 0.200 208 E C -0.069 176.653 176.600 0.203 0.000 1.011 208 E CA -0.273 56.157 56.400 0.050 0.000 0.912 208 E CB 0.058 29.762 29.700 0.007 0.000 0.953 208 E HN 0.428 nan 8.360 nan 0.000 0.494 209 F N -0.069 119.862 119.950 -0.032 0.000 3.067 209 F HA -0.276 4.251 4.527 -0.000 0.000 0.279 209 F C 0.117 175.888 175.800 -0.048 0.000 0.945 209 F CA -0.251 57.723 58.000 -0.043 0.000 0.948 209 F CB -2.583 36.395 39.000 -0.037 0.000 0.898 209 F HN 0.090 nan 8.300 nan 0.000 0.746 210 C N 1.884 121.197 119.300 0.021 0.000 2.517 210 C HA 0.344 4.804 4.460 -0.000 0.000 0.403 210 C C 1.774 176.730 174.990 -0.056 0.000 1.467 210 C CA 1.145 60.146 59.018 -0.029 0.000 1.542 210 C CB -0.287 27.388 27.740 -0.107 0.000 2.482 210 C HN 1.266 nan 8.230 nan 0.000 0.610 211 G N 3.744 112.544 108.800 -0.000 0.000 2.176 211 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 211 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 211 G C 1.049 176.030 174.900 0.134 0.000 0.979 211 G CA 0.526 45.648 45.100 0.037 0.000 0.641 211 G HN 0.672 nan 8.290 nan 0.000 0.530 212 S N 1.034 116.807 115.700 0.121 0.000 2.377 212 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 212 S C 0.258 174.999 174.600 0.234 0.000 1.030 212 S CA 1.644 59.927 58.200 0.138 0.000 0.970 212 S CB -0.464 62.810 63.200 0.123 0.000 0.830 212 S HN 0.495 nan 8.310 nan 0.000 0.473 213 P HA -0.028 nan 4.420 nan 0.000 0.215 213 P C -1.622 175.865 177.300 0.312 0.000 1.157 213 P CA 1.444 64.686 63.100 0.238 0.000 0.868 213 P CB -1.126 30.689 31.700 0.191 0.000 0.788 214 P HA -0.117 nan 4.420 nan 0.000 0.229 214 P C 0.334 177.715 177.300 0.135 0.000 1.150 214 P CA 1.304 64.507 63.100 0.170 0.000 0.765 214 P CB -0.549 31.161 31.700 0.017 0.000 0.783 215 Y N -1.697 118.755 120.300 0.252 0.000 2.481 215 Y HA 0.462 5.012 4.550 -0.000 0.000 0.247 215 Y C 1.185 177.323 175.900 0.396 0.000 1.151 215 Y CA -1.031 57.244 58.100 0.293 0.000 1.238 215 Y CB -0.626 37.938 38.460 0.172 0.000 1.179 215 Y HN -0.195 nan 8.280 nan 0.000 0.524 216 A N 1.340 124.442 122.820 0.469 0.000 2.450 216 A HA 0.609 4.928 4.320 -0.000 0.000 0.255 216 A C 0.718 178.419 177.584 0.194 0.000 1.096 216 A CA -0.040 52.200 52.037 0.338 0.000 0.778 216 A CB -0.193 18.891 19.000 0.141 0.000 1.031 216 A HN 0.350 nan 8.150 nan 0.000 0.494 217 A N 4.108 126.908 122.820 -0.033 0.000 2.406 217 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 217 A C -1.320 175.940 177.584 -0.540 0.000 1.082 217 A CA -1.019 50.495 52.037 -0.871 0.000 0.786 217 A CB -0.265 18.338 19.000 -0.662 0.000 1.029 217 A HN 0.603 nan 8.150 nan 0.000 0.495 218 P HA -0.105 nan 4.420 nan 0.000 0.222 218 P C 0.747 177.953 177.300 -0.156 0.000 1.147 218 P CA 1.293 64.180 63.100 -0.356 0.000 0.790 218 P CB 0.140 31.553 31.700 -0.477 0.000 0.780 219 E N -0.399 119.673 120.200 -0.213 0.000 2.085 219 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 219 E C 1.849 178.434 176.600 -0.026 0.000 0.994 219 E CA 0.833 57.169 56.400 -0.108 0.000 0.801 219 E CB -1.192 28.414 29.700 -0.157 0.000 0.743 219 E HN 0.159 nan 8.360 nan 0.000 0.453 220 L N -0.434 120.791 121.223 0.003 0.000 2.127 220 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 220 L C 1.384 177.977 176.870 -0.462 0.000 1.089 220 L CA 1.520 56.195 54.840 -0.275 0.000 0.757 220 L CB -0.082 41.592 42.059 -0.641 0.000 0.899 220 L HN 0.088 nan 8.230 nan 0.000 0.434 221 F N -1.483 118.422 119.950 -0.075 0.000 2.789 221 F HA 0.112 4.639 4.527 -0.000 0.000 0.300 221 F C 2.092 177.846 175.800 -0.075 0.000 1.132 221 F CA 0.229 58.178 58.000 -0.086 0.000 1.404 221 F CB -0.243 38.697 39.000 -0.101 0.000 1.114 221 F HN 0.117 nan 8.300 nan 0.000 0.584 222 Q N -0.516 119.307 119.800 0.039 0.000 2.247 222 Q HA 0.268 4.608 4.340 -0.000 0.000 0.211 222 Q C 1.720 177.712 176.000 -0.013 0.000 0.861 222 Q CA 0.478 56.286 55.803 0.010 0.000 0.949 222 Q CB 0.756 29.487 28.738 -0.012 0.000 1.115 222 Q HN 0.416 nan 8.270 nan 0.000 0.507 223 G N 1.012 109.794 108.800 -0.030 0.000 2.205 223 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 223 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 223 G C 0.235 175.117 174.900 -0.029 0.000 0.980 223 G CA 0.070 45.149 45.100 -0.035 0.000 0.632 223 G HN 0.093 nan 8.290 nan 0.000 0.533 224 K N 0.801 121.184 120.400 -0.027 0.000 2.180 224 K HA 0.269 4.589 4.320 -0.000 0.000 0.251 224 K C 0.899 177.492 176.600 -0.012 0.000 1.014 224 K CA -0.244 56.027 56.287 -0.027 0.000 0.913 224 K CB 0.427 32.902 32.500 -0.041 0.000 1.008 224 K HN 0.238 nan 8.250 nan 0.000 0.490 225 K N 1.346 121.736 120.400 -0.015 0.000 2.436 225 K HA -0.048 4.272 4.320 -0.000 0.000 0.275 225 K C -0.108 176.503 176.600 0.019 0.000 0.999 225 K CA 0.302 56.592 56.287 0.004 0.000 0.980 225 K CB 0.170 32.663 32.500 -0.010 0.000 0.919 225 K HN 0.495 nan 8.250 nan 0.000 0.484 226 Y N 2.676 122.928 120.300 -0.080 0.000 2.553 226 Y HA 0.102 4.652 4.550 -0.000 0.000 0.369 226 Y C 0.040 175.907 175.900 -0.055 0.000 0.964 226 Y CA -0.055 57.994 58.100 -0.084 0.000 1.156 226 Y CB 0.129 38.520 38.460 -0.116 0.000 1.218 226 Y HN 0.649 nan 8.280 nan 0.000 0.630 227 D N 0.373 120.773 120.400 -0.000 0.000 2.766 227 D HA 0.145 4.785 4.640 -0.000 0.000 0.284 227 D C 1.096 177.388 176.300 -0.014 0.000 1.050 227 D CA 0.507 54.519 54.000 0.021 0.000 0.945 227 D CB 0.325 41.134 40.800 0.014 0.000 1.272 227 D HN 0.487 nan 8.370 nan 0.000 0.482 228 G N 1.532 110.294 108.800 -0.062 0.000 2.539 228 G HA2 0.255 4.214 3.960 -0.000 0.000 0.258 228 G HA3 0.255 4.214 3.960 -0.000 0.000 0.258 228 G C -1.802 173.031 174.900 -0.112 0.000 1.202 228 G CA -0.795 44.266 45.100 -0.065 0.000 0.851 228 G HN -0.101 nan 8.290 nan 0.000 0.556 229 P HA -0.158 nan 4.420 nan 0.000 0.218 229 P C 1.704 178.877 177.300 -0.213 0.000 1.146 229 P CA 1.292 64.149 63.100 -0.404 0.000 0.820 229 P CB 0.208 31.520 31.700 -0.647 0.000 0.778 230 E N -0.512 119.621 120.200 -0.111 0.000 2.472 230 E HA -0.079 4.271 4.350 -0.000 0.000 0.200 230 E C 1.627 178.234 176.600 0.013 0.000 1.046 230 E CA 0.684 57.077 56.400 -0.012 0.000 0.871 230 E CB -1.013 28.678 29.700 -0.014 0.000 0.806 230 E HN 0.132 nan 8.360 nan 0.000 0.533 231 V N 2.006 121.876 119.914 -0.074 0.000 2.346 231 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 231 V C 1.681 177.832 176.094 0.094 0.000 1.037 231 V CA 1.936 64.153 62.300 -0.138 0.000 1.029 231 V CB -0.263 31.334 31.823 -0.377 0.000 0.663 231 V HN 0.149 nan 8.190 nan 0.000 0.454 232 D N -0.156 120.336 120.400 0.153 0.000 2.218 232 D HA -0.126 4.513 4.640 -0.000 0.000 0.204 232 D C 2.090 178.536 176.300 0.244 0.000 0.976 232 D CA 1.089 55.224 54.000 0.224 0.000 0.853 232 D CB -0.089 40.921 40.800 0.351 0.000 0.939 232 D HN 0.319 nan 8.370 nan 0.000 0.481 233 V N 0.790 120.874 119.914 0.283 0.000 2.307 233 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 233 V C 2.212 178.556 176.094 0.415 0.000 1.045 233 V CA 1.263 63.789 62.300 0.376 0.000 1.024 233 V CB -0.482 31.540 31.823 0.331 0.000 0.651 233 V HN 0.396 nan 8.190 nan 0.000 0.449 234 W N 1.161 122.561 121.300 0.166 0.000 2.335 234 W HA -0.232 4.428 4.660 -0.000 0.000 0.311 234 W C 2.490 179.067 176.519 0.096 0.000 1.213 234 W CA 2.214 59.640 57.345 0.134 0.000 1.274 234 W CB -0.520 28.982 29.460 0.070 0.000 1.148 234 W HN 0.331 nan 8.180 nan 0.000 0.498 235 S N 1.508 117.421 115.700 0.354 0.000 2.383 235 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 235 S C 1.952 176.586 174.600 0.056 0.000 1.030 235 S CA 1.711 60.072 58.200 0.268 0.000 1.002 235 S CB -0.726 62.642 63.200 0.280 0.000 0.829 235 S HN 0.271 nan 8.310 nan 0.000 0.467 236 L N 1.112 122.300 121.223 -0.059 0.000 2.042 236 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 236 L C 2.803 179.355 176.870 -0.530 0.000 1.076 236 L CA 1.252 55.947 54.840 -0.243 0.000 0.749 236 L CB -1.274 40.590 42.059 -0.326 0.000 0.893 236 L HN 0.423 nan 8.230 nan 0.000 0.432 237 G N -0.088 108.241 108.800 -0.785 0.000 2.553 237 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 237 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 237 G C 1.548 176.171 174.900 -0.463 0.000 1.195 237 G CA 1.304 45.999 45.100 -0.673 0.000 0.779 237 G HN 0.228 nan 8.290 nan 0.000 0.577 238 V N 1.048 120.717 119.914 -0.408 0.000 2.392 238 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 238 V C 2.746 178.736 176.094 -0.174 0.000 1.059 238 V CA 1.593 63.682 62.300 -0.352 0.000 1.051 238 V CB -0.463 31.178 31.823 -0.302 0.000 0.658 238 V HN 0.400 nan 8.190 nan 0.000 0.455 239 I N -0.497 120.069 120.570 -0.008 0.000 2.113 239 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 239 I C 2.479 178.597 176.117 0.001 0.000 1.070 239 I CA 1.651 63.032 61.300 0.135 0.000 1.332 239 I CB -0.403 37.703 38.000 0.177 0.000 1.044 239 I HN 0.331 nan 8.210 nan 0.000 0.402 240 L N 0.417 121.539 121.223 -0.169 0.000 2.051 240 L HA -0.324 4.016 4.340 -0.000 0.000 0.214 240 L C 2.447 179.120 176.870 -0.328 0.000 1.076 240 L CA 2.123 56.658 54.840 -0.509 0.000 0.758 240 L CB -1.143 40.284 42.059 -1.053 0.000 0.890 240 L HN 0.286 nan 8.230 nan 0.000 0.433 241 Y N 0.476 120.556 120.300 -0.366 0.000 2.181 241 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 241 Y C 2.771 178.553 175.900 -0.197 0.000 1.146 241 Y CA 2.393 60.315 58.100 -0.298 0.000 1.164 241 Y CB -0.783 37.464 38.460 -0.355 0.000 0.982 241 Y HN 0.497 nan 8.280 nan 0.000 0.515 242 T N -1.658 112.956 114.554 0.100 0.000 2.915 242 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 242 T C 1.968 176.679 174.700 0.019 0.000 1.071 242 T CA 1.495 63.648 62.100 0.088 0.000 1.132 242 T CB -0.788 68.146 68.868 0.109 0.000 0.878 242 T HN 0.402 nan 8.240 nan 0.000 0.479 243 L N 1.469 122.682 121.223 -0.017 0.000 2.027 243 L HA 0.046 4.386 4.340 -0.000 0.000 0.206 243 L C 2.774 179.615 176.870 -0.048 0.000 1.074 243 L CA 1.335 56.166 54.840 -0.015 0.000 0.745 243 L CB -0.584 41.467 42.059 -0.014 0.000 0.898 243 L HN 0.367 nan 8.230 nan 0.000 0.433 244 V N -3.892 115.943 119.914 -0.131 0.000 3.577 244 V HA 0.126 4.246 4.120 -0.000 0.000 0.294 244 V C 1.411 177.431 176.094 -0.124 0.000 1.317 244 V CA 0.915 63.143 62.300 -0.119 0.000 1.169 244 V CB 0.007 31.735 31.823 -0.158 0.000 1.011 244 V HN 0.487 nan 8.190 nan 0.000 0.426 245 S N -1.843 113.768 115.700 -0.148 0.000 2.617 245 S HA 0.372 4.842 4.470 -0.000 0.000 0.278 245 S C 1.577 176.168 174.600 -0.015 0.000 1.082 245 S CA 0.837 58.984 58.200 -0.088 0.000 1.228 245 S CB 0.279 63.281 63.200 -0.331 0.000 1.130 245 S HN 1.887 nan 8.310 nan 0.000 0.621 246 G N 1.568 110.364 108.800 -0.007 0.000 2.273 246 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.280 246 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.280 246 G C 0.084 175.010 174.900 0.045 0.000 1.047 246 G CA 0.565 45.677 45.100 0.020 0.000 0.869 246 G HN 1.747 nan 8.290 nan 0.000 0.502 247 S N -1.911 113.843 115.700 0.090 0.000 2.636 247 S HA 0.752 5.222 4.470 -0.000 0.000 0.268 247 S C -0.735 173.955 174.600 0.151 0.000 1.159 247 S CA -1.252 57.020 58.200 0.119 0.000 0.815 247 S CB 1.784 65.062 63.200 0.130 0.000 1.130 247 S HN 0.673 nan 8.310 nan 0.000 0.471 248 L N 2.159 123.399 121.223 0.028 0.000 2.282 248 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 248 L C -1.330 175.269 176.870 -0.451 0.000 1.033 248 L CA -2.269 52.466 54.840 -0.175 0.000 0.807 248 L CB 1.639 43.628 42.059 -0.118 0.000 1.209 248 L HN 0.587 nan 8.230 nan 0.000 0.423 249 P HA -0.126 nan 4.420 nan 0.000 0.218 249 P C -0.250 176.342 177.300 -1.179 0.000 1.148 249 P CA 1.364 63.500 63.100 -1.607 0.000 0.822 249 P CB 0.141 30.497 31.700 -2.241 0.000 0.784 250 F N -0.556 119.226 119.950 -0.279 0.000 2.547 250 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 250 F C 0.141 175.881 175.800 -0.100 0.000 1.121 250 F CA -1.125 56.793 58.000 -0.138 0.000 0.911 250 F CB 1.564 40.514 39.000 -0.083 0.000 1.179 250 F HN -0.265 nan 8.300 nan 0.000 0.443 251 D N 0.239 120.695 120.400 0.093 0.000 2.626 251 D HA 0.779 5.419 4.640 -0.000 0.000 0.278 251 D C -0.716 175.607 176.300 0.039 0.000 1.211 251 D CA -0.287 53.742 54.000 0.048 0.000 0.903 251 D CB 2.671 43.483 40.800 0.021 0.000 1.408 251 D HN 0.855 nan 8.370 nan 0.000 0.454 252 G N -0.118 108.701 108.800 0.031 0.000 2.368 252 G HA2 0.178 4.138 3.960 -0.000 0.000 0.293 252 G HA3 0.178 4.138 3.960 -0.000 0.000 0.293 252 G C -0.328 174.585 174.900 0.022 0.000 1.467 252 G CA -0.169 44.942 45.100 0.019 0.000 0.804 252 G HN 0.378 nan 8.290 nan 0.000 0.535 253 Q N -0.753 119.056 119.800 0.016 0.000 2.245 253 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 253 Q C 0.823 176.834 176.000 0.019 0.000 0.955 253 Q CA 1.715 57.529 55.803 0.019 0.000 0.870 253 Q CB -0.014 28.732 28.738 0.014 0.000 0.945 253 Q HN 0.666 nan 8.270 nan 0.000 0.461 254 N N -2.776 115.930 118.700 0.011 0.000 3.243 254 N HA 0.118 4.858 4.740 -0.000 0.000 0.280 254 N C -0.026 175.484 175.510 0.000 0.000 1.545 254 N CA -0.657 52.400 53.050 0.011 0.000 0.854 254 N CB -0.034 38.458 38.487 0.007 0.000 1.612 254 N HN -0.079 nan 8.380 nan 0.000 0.577 255 L N -0.449 120.777 121.223 0.005 0.000 2.141 255 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 255 L C 2.420 179.255 176.870 -0.058 0.000 1.094 255 L CA 1.296 56.136 54.840 -0.001 0.000 0.763 255 L CB -0.387 41.697 42.059 0.041 0.000 0.908 255 L HN 0.730 nan 8.230 nan 0.000 0.437 256 K N 0.829 121.203 120.400 -0.043 0.000 1.991 256 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 256 K C 1.875 178.419 176.600 -0.094 0.000 1.049 256 K CA 1.874 58.122 56.287 -0.065 0.000 0.932 256 K CB -0.075 32.403 32.500 -0.037 0.000 0.717 256 K HN 0.300 nan 8.250 nan 0.000 0.441 257 E N 0.449 120.612 120.200 -0.063 0.000 2.077 257 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 257 E C 2.088 178.637 176.600 -0.085 0.000 0.989 257 E CA 1.146 57.512 56.400 -0.057 0.000 0.800 257 E CB -0.157 29.528 29.700 -0.025 0.000 0.746 257 E HN 0.255 nan 8.360 nan 0.000 0.452 258 L N 1.506 122.671 121.223 -0.096 0.000 2.042 258 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 258 L C 2.391 179.077 176.870 -0.306 0.000 1.076 258 L CA 1.744 56.510 54.840 -0.124 0.000 0.749 258 L CB -0.310 41.704 42.059 -0.075 0.000 0.893 258 L HN -0.057 nan 8.230 nan 0.000 0.432 259 R N -0.482 119.737 120.500 -0.469 0.000 2.073 259 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 259 R C 2.325 178.375 176.300 -0.417 0.000 1.134 259 R CA 1.833 57.473 56.100 -0.766 0.000 0.952 259 R CB -0.361 29.520 30.300 -0.698 0.000 0.850 259 R HN 0.584 nan 8.270 nan 0.000 0.433 260 E N 0.130 120.185 120.200 -0.240 0.000 2.049 260 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 260 E C 2.064 178.593 176.600 -0.119 0.000 1.007 260 E CA 1.522 57.837 56.400 -0.142 0.000 0.809 260 E CB 0.077 29.726 29.700 -0.085 0.000 0.749 260 E HN 0.316 nan 8.360 nan 0.000 0.450 261 R N -0.004 120.439 120.500 -0.095 0.000 2.115 261 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 261 R C 2.440 178.679 176.300 -0.101 0.000 1.111 261 R CA 1.022 57.114 56.100 -0.013 0.000 0.976 261 R CB -0.451 29.896 30.300 0.078 0.000 0.870 261 R HN 0.188 nan 8.270 nan 0.000 0.445 262 V N 1.901 121.642 119.914 -0.288 0.000 2.270 262 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 262 V C 2.432 178.315 176.094 -0.352 0.000 1.043 262 V CA 1.563 63.545 62.300 -0.531 0.000 1.014 262 V CB -0.408 31.136 31.823 -0.465 0.000 0.645 262 V HN 0.230 nan 8.190 nan 0.000 0.447 263 L N -0.481 120.594 121.223 -0.248 0.000 2.265 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 263 L C 2.638 179.463 176.870 -0.075 0.000 1.117 263 L CA 1.385 56.133 54.840 -0.153 0.000 0.782 263 L CB -0.551 41.436 42.059 -0.121 0.000 0.914 263 L HN 0.270 nan 8.230 nan 0.000 0.441 264 R N 0.219 120.689 120.500 -0.049 0.000 2.093 264 R HA -0.045 4.295 4.340 -0.000 0.000 0.224 264 R C 1.496 177.848 176.300 0.088 0.000 1.101 264 R CA 0.983 57.095 56.100 0.020 0.000 0.979 264 R CB 0.036 30.355 30.300 0.032 0.000 0.877 264 R HN 0.385 nan 8.270 nan 0.000 0.441 265 G N 0.848 109.719 108.800 0.118 0.000 2.159 265 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 265 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 265 G C -0.431 174.756 174.900 0.480 0.000 0.977 265 G CA 0.150 45.416 45.100 0.278 0.000 0.652 265 G HN 0.160 nan 8.290 nan 0.000 0.531 266 K N 0.061 120.694 120.400 0.389 0.000 2.143 266 K HA 0.670 4.990 4.320 -0.000 0.000 0.272 266 K C -0.221 176.643 176.600 0.441 0.000 1.001 266 K CA -0.523 55.964 56.287 0.333 0.000 0.915 266 K CB 1.237 33.822 32.500 0.142 0.000 1.047 266 K HN 0.782 nan 8.250 nan 0.000 0.458 267 Y N -1.812 118.508 120.300 0.033 0.000 2.436 267 Y HA 0.363 4.913 4.550 -0.000 0.000 0.327 267 Y C -0.375 175.481 175.900 -0.075 0.000 1.138 267 Y CA -1.535 56.492 58.100 -0.122 0.000 1.042 267 Y CB 0.919 39.121 38.460 -0.429 0.000 1.302 267 Y HN 0.554 nan 8.280 nan 0.000 0.439 268 R N 4.913 125.394 120.500 -0.032 0.000 2.489 268 R HA 0.436 4.776 4.340 -0.000 0.000 0.287 268 R C -0.376 175.934 176.300 0.015 0.000 1.053 268 R CA -0.448 55.627 56.100 -0.043 0.000 1.036 268 R CB 0.749 31.052 30.300 0.004 0.000 0.966 268 R HN 0.807 nan 8.270 nan 0.000 0.432 269 I N 1.251 121.761 120.570 -0.100 0.000 2.315 269 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 269 I C -2.459 173.532 176.117 -0.210 0.000 1.006 269 I CA -3.100 58.120 61.300 -0.133 0.000 1.265 269 I CB 0.491 38.391 38.000 -0.167 0.000 1.387 269 I HN 0.546 nan 8.210 nan 0.000 0.475 270 P HA 0.211 nan 4.420 nan 0.000 0.271 270 P C 0.777 177.713 177.300 -0.607 0.000 1.233 270 P CA -0.238 62.474 63.100 -0.646 0.000 0.789 270 P CB 0.334 31.167 31.700 -1.445 0.000 0.951 271 F N -0.113 119.584 119.950 -0.422 0.000 2.126 271 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 271 F C 1.927 177.619 175.800 -0.179 0.000 1.096 271 F CA 0.756 58.623 58.000 -0.221 0.000 1.255 271 F CB -2.074 36.867 39.000 -0.099 0.000 0.997 271 F HN 0.293 nan 8.300 nan 0.000 0.479 272 Y N 0.348 120.239 120.300 -0.682 0.000 2.632 272 Y HA 0.210 4.760 4.550 -0.000 0.000 0.301 272 Y C 0.970 176.733 175.900 -0.228 0.000 1.172 272 Y CA -1.159 56.713 58.100 -0.381 0.000 1.328 272 Y CB -1.408 36.738 38.460 -0.523 0.000 1.016 272 Y HN 0.237 nan 8.280 nan 0.000 0.529 273 M N 2.439 121.866 119.600 -0.289 0.000 2.120 273 M HA 0.236 4.716 4.480 -0.000 0.000 0.354 273 M C 0.667 176.938 176.300 -0.049 0.000 1.287 273 M CA -0.335 54.882 55.300 -0.138 0.000 1.103 273 M CB 0.574 33.010 32.600 -0.275 0.000 1.623 273 M HN 0.418 nan 8.290 nan 0.000 0.471 274 S N 3.361 119.084 115.700 0.039 0.000 2.589 274 S HA 0.020 4.490 4.470 -0.000 0.000 0.256 274 S C 0.732 175.356 174.600 0.040 0.000 1.383 274 S CA 0.428 58.671 58.200 0.072 0.000 0.983 274 S CB 0.578 63.872 63.200 0.156 0.000 0.908 274 S HN 0.817 nan 8.310 nan 0.000 0.572 275 T N 0.425 115.012 114.554 0.055 0.000 3.035 275 T HA 0.055 4.405 4.350 -0.000 0.000 0.259 275 T C 1.123 175.861 174.700 0.063 0.000 1.078 275 T CA 0.718 62.840 62.100 0.037 0.000 1.132 275 T CB -0.374 68.513 68.868 0.032 0.000 0.900 275 T HN 0.620 nan 8.240 nan 0.000 0.480 276 D N 0.537 121.015 120.400 0.130 0.000 2.264 276 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 276 D C 2.091 178.510 176.300 0.198 0.000 0.966 276 D CA 0.478 54.601 54.000 0.205 0.000 0.864 276 D CB 0.003 40.974 40.800 0.286 0.000 0.933 276 D HN 0.345 nan 8.370 nan 0.000 0.499 277 C N 0.812 120.156 119.300 0.072 0.000 2.576 277 C HA -0.031 4.429 4.460 -0.000 0.000 0.281 277 C C 2.620 177.471 174.990 -0.232 0.000 1.292 277 C CA 0.624 59.444 59.018 -0.330 0.000 1.697 277 C CB -0.651 26.894 27.740 -0.325 0.000 2.109 277 C HN 0.337 nan 8.230 nan 0.000 0.497 278 E N 0.467 120.596 120.200 -0.120 0.000 2.187 278 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 278 E C 1.408 177.987 176.600 -0.035 0.000 1.004 278 E CA 1.633 57.989 56.400 -0.073 0.000 0.813 278 E CB -0.181 29.478 29.700 -0.067 0.000 0.736 278 E HN 0.614 nan 8.360 nan 0.000 0.468 279 N N 0.281 118.966 118.700 -0.026 0.000 2.396 279 N HA -0.077 4.662 4.740 -0.000 0.000 0.180 279 N C 1.642 177.148 175.510 -0.006 0.000 1.028 279 N CA 0.399 53.450 53.050 0.002 0.000 0.893 279 N CB -0.036 38.468 38.487 0.028 0.000 0.967 279 N HN 0.287 nan 8.380 nan 0.000 0.440 280 L N 0.284 121.477 121.223 -0.051 0.000 2.162 280 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 280 L C 1.812 178.693 176.870 0.017 0.000 1.086 280 L CA 0.487 55.297 54.840 -0.050 0.000 0.778 280 L CB -0.067 41.891 42.059 -0.167 0.000 0.928 280 L HN 0.092 nan 8.230 nan 0.000 0.446 281 L N -0.242 120.988 121.223 0.011 0.000 2.046 281 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 281 L C 2.536 179.488 176.870 0.138 0.000 1.077 281 L CA 1.323 56.228 54.840 0.110 0.000 0.747 281 L CB -0.627 41.523 42.059 0.151 0.000 0.896 281 L HN 0.213 nan 8.230 nan 0.000 0.432 282 K N 0.460 120.926 120.400 0.111 0.000 2.218 282 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 282 K C 1.958 178.589 176.600 0.051 0.000 1.046 282 K CA 1.356 57.705 56.287 0.102 0.000 0.933 282 K CB -0.033 32.505 32.500 0.063 0.000 0.728 282 K HN 0.381 nan 8.250 nan 0.000 0.454 283 K N -0.974 119.412 120.400 -0.024 0.000 2.305 283 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 283 K C 1.573 178.059 176.600 -0.189 0.000 1.047 283 K CA 0.666 56.872 56.287 -0.135 0.000 0.976 283 K CB 0.133 32.484 32.500 -0.249 0.000 0.765 283 K HN 0.005 nan 8.250 nan 0.000 0.474 284 F N 0.697 120.652 119.950 0.008 0.000 2.298 284 F HA 0.134 4.660 4.527 -0.000 0.000 0.282 284 F C 1.130 176.893 175.800 -0.061 0.000 1.045 284 F CA 0.257 58.249 58.000 -0.014 0.000 1.280 284 F CB 0.042 38.997 39.000 -0.076 0.000 1.114 284 F HN -0.215 nan 8.300 nan 0.000 0.546 285 L N 2.319 123.546 121.223 0.007 0.000 2.672 285 L HA 0.204 4.544 4.340 -0.000 0.000 0.238 285 L C -0.682 176.282 176.870 0.157 0.000 1.392 285 L CA 0.081 54.756 54.840 -0.276 0.000 1.238 285 L CB -1.324 40.375 42.059 -0.601 0.000 1.548 285 L HN 0.050 nan 8.230 nan 0.000 0.423 286 I N 0.536 121.292 120.570 0.309 0.000 2.331 286 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 286 I C 1.340 177.682 176.117 0.375 0.000 0.998 286 I CA -0.493 60.983 61.300 0.293 0.000 1.267 286 I CB 1.899 40.006 38.000 0.179 0.000 1.386 286 I HN 0.375 nan 8.210 nan 0.000 0.476 287 L N 4.663 126.057 121.223 0.285 0.000 2.129 287 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 287 L C 1.297 178.184 176.870 0.028 0.000 1.087 287 L CA 1.315 56.235 54.840 0.134 0.000 0.757 287 L CB -0.417 41.693 42.059 0.084 0.000 0.896 287 L HN 0.683 nan 8.230 nan 0.000 0.434 288 N N 0.034 118.766 118.700 0.054 0.000 2.439 288 N HA 0.105 4.845 4.740 -0.000 0.000 0.249 288 N C -1.943 173.577 175.510 0.018 0.000 1.003 288 N CA -1.565 51.493 53.050 0.014 0.000 0.942 288 N CB 1.778 40.275 38.487 0.017 0.000 1.115 288 N HN -0.203 nan 8.380 nan 0.000 0.505 289 P HA -0.172 nan 4.420 nan 0.000 0.217 289 P C 0.991 178.288 177.300 -0.004 0.000 1.151 289 P CA 1.401 64.486 63.100 -0.025 0.000 0.849 289 P CB 0.194 31.849 31.700 -0.075 0.000 0.787 290 S N -0.913 114.784 115.700 -0.004 0.000 2.461 290 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 290 S C 1.452 176.060 174.600 0.013 0.000 1.005 290 S CA 0.632 58.833 58.200 0.001 0.000 0.942 290 S CB -0.591 62.608 63.200 -0.002 0.000 0.776 290 S HN 0.300 nan 8.310 nan 0.000 0.514 291 K N 0.918 121.333 120.400 0.024 0.000 2.393 291 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 291 K C 0.251 176.876 176.600 0.041 0.000 1.026 291 K CA -0.070 56.236 56.287 0.031 0.000 1.064 291 K CB 0.204 32.726 32.500 0.036 0.000 0.833 291 K HN 0.257 nan 8.250 nan 0.000 0.521 292 R N 1.789 122.323 120.500 0.056 0.000 2.401 292 R HA 0.110 4.450 4.340 -0.000 0.000 0.299 292 R C 0.538 176.860 176.300 0.038 0.000 1.064 292 R CA -0.203 55.940 56.100 0.071 0.000 1.000 292 R CB 0.736 31.113 30.300 0.129 0.000 0.973 292 R HN 0.085 nan 8.270 nan 0.000 0.438 293 G N 1.492 110.296 108.800 0.008 0.000 2.503 293 G HA2 0.122 4.082 3.960 -0.000 0.000 0.257 293 G HA3 0.122 4.082 3.960 -0.000 0.000 0.257 293 G C 0.387 175.290 174.900 0.005 0.000 1.214 293 G CA -0.521 44.574 45.100 -0.008 0.000 0.839 293 G HN 0.630 nan 8.290 nan 0.000 0.559 294 T N -0.574 113.989 114.554 0.015 0.000 2.680 294 T HA 0.091 4.441 4.350 -0.000 0.000 0.314 294 T C 1.572 176.305 174.700 0.054 0.000 1.045 294 T CA -0.419 61.705 62.100 0.039 0.000 1.025 294 T CB 0.560 69.447 68.868 0.032 0.000 1.000 294 T HN 0.228 nan 8.240 nan 0.000 0.535 295 L N -0.183 121.105 121.223 0.108 0.000 2.270 295 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 295 L C 2.999 179.915 176.870 0.075 0.000 1.104 295 L CA 1.131 56.041 54.840 0.117 0.000 0.804 295 L CB -0.520 41.639 42.059 0.168 0.000 0.937 295 L HN 0.892 nan 8.230 nan 0.000 0.450 296 E N 0.370 120.609 120.200 0.065 0.000 2.110 296 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 296 E C 2.039 178.660 176.600 0.036 0.000 0.988 296 E CA 1.203 57.633 56.400 0.050 0.000 0.804 296 E CB 0.148 29.874 29.700 0.043 0.000 0.745 296 E HN 0.506 nan 8.360 nan 0.000 0.458 297 Q N -0.304 119.511 119.800 0.024 0.000 2.297 297 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 297 Q C 1.918 177.916 176.000 -0.002 0.000 0.962 297 Q CA 0.821 56.630 55.803 0.010 0.000 0.879 297 Q CB 0.225 28.963 28.738 -0.000 0.000 0.947 297 Q HN 0.435 nan 8.270 nan 0.000 0.462 298 I N -0.565 120.001 120.570 -0.008 0.000 3.427 298 I HA -0.050 4.120 4.170 -0.000 0.000 0.288 298 I C 1.733 177.882 176.117 0.053 0.000 1.249 298 I CA 0.367 61.648 61.300 -0.032 0.000 1.421 298 I CB -0.008 37.900 38.000 -0.153 0.000 1.086 298 I HN 0.246 nan 8.210 nan 0.000 0.448 299 M N 0.672 120.311 119.600 0.065 0.000 2.460 299 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 299 M C 1.274 177.617 176.300 0.071 0.000 1.071 299 M CA 1.521 56.870 55.300 0.080 0.000 1.096 299 M CB -0.205 32.432 32.600 0.061 0.000 1.408 299 M HN 0.039 nan 8.290 nan 0.000 0.463 300 K N 0.357 120.790 120.400 0.055 0.000 2.551 300 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 300 K C -0.348 176.288 176.600 0.060 0.000 1.033 300 K CA -0.106 56.210 56.287 0.049 0.000 1.187 300 K CB -0.302 32.219 32.500 0.035 0.000 0.900 300 K HN 0.208 nan 8.250 nan 0.000 0.499 301 D N 0.322 120.774 120.400 0.088 0.000 2.312 301 D HA 0.062 4.702 4.640 -0.000 0.000 0.248 301 D C 1.170 177.549 176.300 0.132 0.000 1.086 301 D CA -0.402 53.664 54.000 0.111 0.000 0.948 301 D CB 1.150 42.038 40.800 0.147 0.000 1.162 301 D HN -0.078 nan 8.370 nan 0.000 0.446 302 R N 2.220 122.799 120.500 0.133 0.000 2.062 302 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 302 R C 1.825 178.219 176.300 0.157 0.000 1.136 302 R CA 1.284 57.457 56.100 0.120 0.000 0.948 302 R CB -0.419 29.944 30.300 0.104 0.000 0.845 302 R HN 0.757 nan 8.270 nan 0.000 0.430 303 W N 0.786 122.113 121.300 0.045 0.000 2.342 303 W HA -0.226 4.434 4.660 -0.000 0.000 0.297 303 W C 1.815 178.378 176.519 0.073 0.000 1.213 303 W CA 1.303 58.678 57.345 0.050 0.000 1.251 303 W CB 0.066 29.549 29.460 0.038 0.000 1.136 303 W HN 0.115 nan 8.180 nan 0.000 0.526 304 M N 0.084 119.924 119.600 0.400 0.000 2.175 304 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 304 M C 1.083 177.400 176.300 0.027 0.000 1.063 304 M CA 1.522 56.997 55.300 0.293 0.000 1.119 304 M CB -1.295 31.483 32.600 0.298 0.000 1.377 304 M HN 0.064 nan 8.290 nan 0.000 0.415 305 N N -0.009 118.706 118.700 0.026 0.000 2.236 305 N HA 0.073 4.813 4.740 -0.000 0.000 0.196 305 N C -0.177 175.367 175.510 0.058 0.000 1.114 305 N CA 0.045 53.106 53.050 0.019 0.000 0.859 305 N CB 0.961 39.474 38.487 0.043 0.000 0.982 305 N HN 0.091 nan 8.380 nan 0.000 0.493 306 V N 1.274 121.168 119.914 -0.034 0.000 2.506 306 V HA 0.062 4.182 4.120 -0.000 0.000 0.296 306 V C 1.476 177.565 176.094 -0.007 0.000 1.004 306 V CA 1.285 63.544 62.300 -0.068 0.000 1.150 306 V CB -0.122 31.573 31.823 -0.213 0.000 0.911 306 V HN 0.633 nan 8.190 nan 0.000 0.476 307 G N 4.124 112.911 108.800 -0.022 0.000 2.176 307 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 307 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 307 G C 0.246 174.993 174.900 -0.255 0.000 0.986 307 G CA 0.126 45.157 45.100 -0.115 0.000 0.643 307 G HN 0.829 nan 8.290 nan 0.000 0.522 308 H N -0.040 119.001 119.070 -0.048 0.000 2.676 308 H HA 0.287 4.843 4.556 -0.000 0.000 0.238 308 H C 1.266 176.583 175.328 -0.019 0.000 1.276 308 H CA 0.042 56.072 56.048 -0.029 0.000 0.983 308 H CB 0.700 30.450 29.762 -0.021 0.000 2.000 308 H HN 0.339 nan 8.280 nan 0.000 0.584 309 E N 0.968 121.196 120.200 0.048 0.000 2.219 309 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 309 E C 1.365 177.985 176.600 0.034 0.000 0.998 309 E CA 1.885 58.305 56.400 0.032 0.000 0.818 309 E CB 0.162 29.866 29.700 0.006 0.000 0.741 309 E HN 0.655 nan 8.360 nan 0.000 0.477 310 D N -1.540 118.878 120.400 0.031 0.000 2.417 310 D HA -0.004 4.636 4.640 -0.000 0.000 0.207 310 D C -0.009 176.317 176.300 0.044 0.000 1.075 310 D CA 0.039 54.054 54.000 0.026 0.000 0.851 310 D CB 0.010 40.815 40.800 0.009 0.000 0.976 310 D HN -0.051 nan 8.370 nan 0.000 0.505 311 D N 1.046 121.496 120.400 0.084 0.000 3.088 311 D HA 0.087 4.727 4.640 -0.000 0.000 0.310 311 D C -0.723 175.647 176.300 0.116 0.000 1.351 311 D CA -0.397 53.675 54.000 0.119 0.000 0.921 311 D CB -0.016 40.902 40.800 0.197 0.000 1.045 311 D HN 0.130 nan 8.370 nan 0.000 0.504 312 E N 1.168 121.406 120.200 0.063 0.000 2.376 312 E HA 0.067 4.417 4.350 -0.000 0.000 0.266 312 E C -0.236 176.370 176.600 0.010 0.000 1.009 312 E CA -0.676 55.745 56.400 0.035 0.000 0.902 312 E CB 0.635 30.355 29.700 0.034 0.000 0.972 312 E HN 0.258 nan 8.360 nan 0.000 0.439 313 L N 4.742 125.955 121.223 -0.017 0.000 2.485 313 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 313 L C -0.622 176.261 176.870 0.021 0.000 1.207 313 L CA 1.136 55.970 54.840 -0.010 0.000 0.855 313 L CB 0.283 42.332 42.059 -0.017 0.000 1.114 313 L HN 0.547 nan 8.230 nan 0.000 0.485 314 K N 4.051 124.471 120.400 0.033 0.000 2.536 314 K HA 0.460 4.780 4.320 -0.000 0.000 0.269 314 K C -2.556 174.085 176.600 0.069 0.000 0.965 314 K CA -1.791 54.521 56.287 0.041 0.000 0.860 314 K CB 1.700 34.214 32.500 0.023 0.000 1.423 314 K HN 0.302 nan 8.250 nan 0.000 0.438 315 P HA -0.125 nan 4.420 nan 0.000 0.253 315 P C -1.011 176.372 177.300 0.138 0.000 1.170 315 P CA 0.307 63.477 63.100 0.115 0.000 0.806 315 P CB -0.216 31.537 31.700 0.089 0.000 0.775 316 Y N 4.942 125.271 120.300 0.047 0.000 2.986 316 Y HA 0.008 4.558 4.550 -0.000 0.000 0.342 316 Y C 0.203 176.094 175.900 -0.016 0.000 1.275 316 Y CA 0.206 58.302 58.100 -0.007 0.000 1.527 316 Y CB 0.415 38.869 38.460 -0.010 0.000 1.296 316 Y HN 0.183 nan 8.280 nan 0.000 0.628 317 V N 4.800 124.343 119.914 -0.618 0.000 2.378 317 V HA 0.280 4.400 4.120 -0.000 0.000 0.288 317 V C -0.259 175.486 176.094 -0.582 0.000 1.016 317 V CA -1.363 60.705 62.300 -0.387 0.000 0.840 317 V CB 1.282 32.951 31.823 -0.258 0.000 0.994 317 V HN 0.821 nan 8.190 nan 0.000 0.431 318 E N 5.624 125.745 120.200 -0.133 0.000 2.585 318 E HA 0.143 4.493 4.350 -0.000 0.000 0.252 318 E C -2.133 174.422 176.600 -0.075 0.000 0.981 318 E CA -1.027 55.385 56.400 0.020 0.000 0.943 318 E CB 0.601 30.408 29.700 0.178 0.000 0.923 318 E HN 0.639 nan 8.360 nan 0.000 0.486 319 P HA 0.047 nan 4.420 nan 0.000 0.272 319 P C -0.891 176.414 177.300 0.009 0.000 1.230 319 P CA -0.334 62.730 63.100 -0.059 0.000 0.788 319 P CB 0.495 32.177 31.700 -0.031 0.000 0.949 320 L N 2.707 123.939 121.223 0.015 0.000 2.467 320 L HA 0.243 4.583 4.340 -0.000 0.000 0.270 320 L C -1.755 175.166 176.870 0.086 0.000 1.205 320 L CA -1.227 53.642 54.840 0.048 0.000 0.828 320 L CB -1.254 40.835 42.059 0.051 0.000 1.101 320 L HN 0.328 nan 8.230 nan 0.000 0.479 321 P HA -0.059 nan 4.420 nan 0.000 0.256 321 P C -0.833 176.634 177.300 0.279 0.000 1.173 321 P CA 0.019 63.183 63.100 0.107 0.000 0.768 321 P CB 0.113 31.776 31.700 -0.060 0.000 0.758 322 D N 3.193 123.716 120.400 0.204 0.000 2.338 322 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 322 D C 0.038 176.480 176.300 0.238 0.000 1.237 322 D CA -0.140 53.990 54.000 0.217 0.000 0.883 322 D CB 0.106 41.014 40.800 0.181 0.000 1.087 322 D HN 0.564 nan 8.370 nan 0.000 0.485 323 Y N 1.474 121.750 120.300 -0.040 0.000 2.978 323 Y HA 0.329 4.879 4.550 -0.000 0.000 0.304 323 Y C 0.508 176.355 175.900 -0.089 0.000 0.957 323 Y CA -0.498 57.464 58.100 -0.230 0.000 1.204 323 Y CB 0.241 38.577 38.460 -0.207 0.000 1.428 323 Y HN 0.158 nan 8.280 nan 0.000 0.584 324 K N 1.155 121.307 120.400 -0.414 0.000 2.501 324 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 324 K C -0.525 176.023 176.600 -0.087 0.000 1.067 324 K CA -0.149 55.930 56.287 -0.347 0.000 1.060 324 K CB 0.487 32.622 32.500 -0.608 0.000 0.873 324 K HN 0.128 nan 8.250 nan 0.000 0.540 325 D N 2.295 122.730 120.400 0.058 0.000 2.502 325 D HA -0.034 4.606 4.640 -0.000 0.000 0.249 325 D C -1.726 174.563 176.300 -0.019 0.000 1.188 325 D CA -1.346 52.660 54.000 0.009 0.000 0.890 325 D CB 1.247 42.038 40.800 -0.016 0.000 1.140 325 D HN -0.046 nan 8.370 nan 0.000 0.505 326 P HA -0.151 nan 4.420 nan 0.000 0.215 326 P C 1.400 178.674 177.300 -0.044 0.000 1.157 326 P CA 0.939 64.018 63.100 -0.034 0.000 0.863 326 P CB 0.086 31.765 31.700 -0.035 0.000 0.787 327 R N -0.005 120.460 120.500 -0.059 0.000 2.103 327 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 327 R C 2.206 178.452 176.300 -0.090 0.000 1.142 327 R CA 1.691 57.750 56.100 -0.068 0.000 0.960 327 R CB -0.158 30.098 30.300 -0.074 0.000 0.858 327 R HN 0.119 nan 8.270 nan 0.000 0.439 328 R N -1.370 119.043 120.500 -0.146 0.000 2.112 328 R HA 0.051 4.391 4.340 -0.000 0.000 0.216 328 R C 2.242 178.469 176.300 -0.122 0.000 1.080 328 R CA 1.334 57.303 56.100 -0.217 0.000 0.996 328 R CB -0.063 29.931 30.300 -0.510 0.000 0.902 328 R HN 0.202 nan 8.270 nan 0.000 0.449 329 T N 1.362 115.890 114.554 -0.042 0.000 2.665 329 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 329 T C 1.487 176.197 174.700 0.016 0.000 1.035 329 T CA 1.382 63.499 62.100 0.028 0.000 1.151 329 T CB -0.096 68.796 68.868 0.039 0.000 0.862 329 T HN 0.191 nan 8.240 nan 0.000 0.438 330 E N 1.027 121.225 120.200 -0.003 0.000 2.017 330 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 330 E C 2.418 179.025 176.600 0.012 0.000 0.997 330 E CA 0.725 57.127 56.400 0.005 0.000 0.804 330 E CB -0.785 28.911 29.700 -0.007 0.000 0.757 330 E HN 0.417 nan 8.360 nan 0.000 0.448 331 L N 0.259 121.478 121.223 -0.007 0.000 2.103 331 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 331 L C 2.662 179.559 176.870 0.045 0.000 1.080 331 L CA 1.265 56.106 54.840 0.002 0.000 0.764 331 L CB -0.326 41.716 42.059 -0.027 0.000 0.890 331 L HN 0.212 nan 8.230 nan 0.000 0.435 332 M N -1.602 118.034 119.600 0.059 0.000 2.098 332 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 332 M C 2.308 178.750 176.300 0.237 0.000 1.072 332 M CA 1.320 56.722 55.300 0.170 0.000 1.133 332 M CB -0.322 32.314 32.600 0.061 0.000 1.344 332 M HN 0.045 nan 8.290 nan 0.000 0.414 333 V N 0.641 120.643 119.914 0.145 0.000 2.278 333 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 333 V C 2.119 178.261 176.094 0.081 0.000 1.062 333 V CA 2.298 64.670 62.300 0.120 0.000 1.038 333 V CB -1.040 30.825 31.823 0.070 0.000 0.646 333 V HN 0.639 nan 8.190 nan 0.000 0.447 334 S N -1.844 113.890 115.700 0.058 0.000 2.803 334 S HA 0.168 4.638 4.470 -0.000 0.000 0.228 334 S C 1.290 175.902 174.600 0.021 0.000 0.953 334 S CA 0.377 58.593 58.200 0.028 0.000 0.983 334 S CB -0.172 63.038 63.200 0.017 0.000 0.784 334 S HN 0.555 nan 8.310 nan 0.000 0.498 335 M N 0.258 119.882 119.600 0.039 0.000 2.615 335 M HA 0.312 4.792 4.480 -0.000 0.000 0.262 335 M C 1.452 177.687 176.300 -0.109 0.000 1.198 335 M CA 0.855 56.147 55.300 -0.012 0.000 1.165 335 M CB 0.614 33.245 32.600 0.052 0.000 1.310 335 M HN 0.608 nan 8.290 nan 0.000 0.494 336 G N -0.117 108.619 108.800 -0.106 0.000 2.215 336 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.187 336 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.187 336 G C -0.809 173.960 174.900 -0.218 0.000 1.039 336 G CA -0.790 44.213 45.100 -0.163 0.000 0.771 336 G HN 0.249 nan 8.290 nan 0.000 0.507 337 Y N 1.898 122.206 120.300 0.012 0.000 2.323 337 Y HA 0.597 5.147 4.550 -0.000 0.000 0.331 337 Y C 1.342 177.255 175.900 0.021 0.000 1.092 337 Y CA 0.116 58.229 58.100 0.022 0.000 1.150 337 Y CB 1.409 39.889 38.460 0.033 0.000 1.200 337 Y HN 0.233 nan 8.280 nan 0.000 0.472 338 T N -0.057 114.610 114.554 0.188 0.000 2.828 338 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 338 T C 1.168 175.934 174.700 0.109 0.000 1.019 338 T CA -0.492 61.676 62.100 0.113 0.000 1.031 338 T CB 0.919 69.837 68.868 0.084 0.000 1.001 338 T HN 0.771 nan 8.240 nan 0.000 0.531 339 R N 0.313 120.857 120.500 0.073 0.000 2.073 339 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 339 R C 2.505 178.835 176.300 0.050 0.000 1.120 339 R CA 1.330 57.464 56.100 0.058 0.000 0.967 339 R CB -0.133 30.192 30.300 0.041 0.000 0.862 339 R HN 0.872 nan 8.270 nan 0.000 0.436 340 E N 1.855 122.083 120.200 0.048 0.000 2.318 340 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 340 E C 1.475 178.101 176.600 0.044 0.000 0.998 340 E CA 1.171 57.595 56.400 0.041 0.000 0.859 340 E CB 0.133 29.855 29.700 0.036 0.000 0.812 340 E HN 0.561 nan 8.360 nan 0.000 0.492 341 E N 1.083 121.318 120.200 0.058 0.000 2.150 341 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 341 E C 2.305 178.929 176.600 0.039 0.000 0.985 341 E CA 0.927 57.364 56.400 0.062 0.000 0.814 341 E CB -0.499 29.259 29.700 0.098 0.000 0.752 341 E HN 0.289 nan 8.360 nan 0.000 0.466 342 I N 0.770 121.360 120.570 0.033 0.000 2.226 342 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 342 I C 2.744 178.857 176.117 -0.008 0.000 1.100 342 I CA 1.369 62.663 61.300 -0.011 0.000 1.374 342 I CB -0.263 37.743 38.000 0.010 0.000 1.057 342 I HN 0.206 nan 8.210 nan 0.000 0.413 343 Q N 1.188 121.000 119.800 0.019 0.000 2.016 343 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 343 Q C 1.810 177.827 176.000 0.029 0.000 0.978 343 Q CA 1.874 57.697 55.803 0.033 0.000 0.833 343 Q CB -0.131 28.631 28.738 0.040 0.000 0.895 343 Q HN 0.373 nan 8.270 nan 0.000 0.427 344 D N -0.759 119.655 120.400 0.023 0.000 2.097 344 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 344 D C 1.960 178.261 176.300 0.001 0.000 0.989 344 D CA 1.457 55.467 54.000 0.017 0.000 0.827 344 D CB -0.196 40.619 40.800 0.024 0.000 0.966 344 D HN 0.189 nan 8.370 nan 0.000 0.456 345 S N 0.357 116.053 115.700 -0.007 0.000 2.370 345 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 345 S C 2.157 176.712 174.600 -0.074 0.000 1.033 345 S CA 0.669 58.853 58.200 -0.028 0.000 1.011 345 S CB -0.122 63.057 63.200 -0.036 0.000 0.852 345 S HN 0.246 nan 8.310 nan 0.000 0.457 346 L N 0.642 121.807 121.223 -0.096 0.000 2.375 346 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 346 L C 2.056 178.866 176.870 -0.099 0.000 1.108 346 L CA 0.258 55.008 54.840 -0.150 0.000 0.830 346 L CB -0.277 41.648 42.059 -0.224 0.000 0.959 346 L HN 0.179 nan 8.230 nan 0.000 0.457 347 V N 0.022 119.907 119.914 -0.048 0.000 2.323 347 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 347 V C 2.346 178.375 176.094 -0.108 0.000 1.041 347 V CA 1.925 64.164 62.300 -0.101 0.000 1.025 347 V CB -0.875 30.935 31.823 -0.022 0.000 0.656 347 V HN 0.516 nan 8.190 nan 0.000 0.451 348 G N -1.173 107.596 108.800 -0.051 0.000 2.920 348 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 348 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 348 G C 0.603 175.503 174.900 0.000 0.000 1.159 348 G CA -0.055 45.032 45.100 -0.021 0.000 0.784 348 G HN 0.465 nan 8.290 nan 0.000 0.535 349 Q N -0.839 118.938 119.800 -0.039 0.000 2.435 349 Q HA -0.224 4.116 4.340 -0.000 0.000 0.312 349 Q C 1.591 177.650 176.000 0.099 0.000 1.333 349 Q CA 0.683 56.471 55.803 -0.026 0.000 0.883 349 Q CB -0.958 27.811 28.738 0.053 0.000 1.170 349 Q HN 0.452 nan 8.270 nan 0.000 0.443 350 R N -0.415 120.116 120.500 0.050 0.000 2.127 350 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 350 R C 0.293 176.745 176.300 0.252 0.000 1.134 350 R CA 1.728 57.901 56.100 0.122 0.000 0.975 350 R CB -0.242 30.100 30.300 0.069 0.000 0.865 350 R HN 0.538 nan 8.270 nan 0.000 0.447 351 Y N -0.421 119.915 120.300 0.059 0.000 3.477 351 Y HA -0.334 4.216 4.550 -0.000 0.000 0.216 351 Y C 0.097 176.062 175.900 0.108 0.000 1.296 351 Y CA 0.463 58.617 58.100 0.091 0.000 1.535 351 Y CB -2.090 36.424 38.460 0.091 0.000 1.482 351 Y HN 0.387 nan 8.280 nan 0.000 0.597 352 N N 0.292 119.092 118.700 0.167 0.000 2.717 352 N HA 0.222 4.962 4.740 -0.000 0.000 0.314 352 N C 1.200 176.809 175.510 0.165 0.000 1.324 352 N CA 0.080 53.229 53.050 0.165 0.000 0.902 352 N CB 0.029 38.594 38.487 0.129 0.000 1.126 352 N HN 0.362 nan 8.380 nan 0.000 0.579 353 E N -0.803 119.504 120.200 0.179 0.000 2.204 353 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 353 E C 1.292 177.988 176.600 0.161 0.000 0.989 353 E CA 0.916 57.443 56.400 0.212 0.000 0.824 353 E CB -0.267 29.566 29.700 0.222 0.000 0.756 353 E HN 0.264 nan 8.360 nan 0.000 0.477 354 V N 0.936 120.896 119.914 0.078 0.000 2.446 354 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 354 V C 2.373 178.392 176.094 -0.124 0.000 1.039 354 V CA 1.725 63.952 62.300 -0.121 0.000 1.045 354 V CB -0.281 31.480 31.823 -0.105 0.000 0.681 354 V HN 0.334 nan 8.190 nan 0.000 0.459 355 M N 0.091 119.652 119.600 -0.064 0.000 2.213 355 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 355 M C 2.055 178.334 176.300 -0.036 0.000 1.062 355 M CA 1.937 57.177 55.300 -0.099 0.000 1.105 355 M CB -0.211 32.280 32.600 -0.182 0.000 1.385 355 M HN 0.338 nan 8.290 nan 0.000 0.417 356 A N -0.200 122.626 122.820 0.009 0.000 1.858 356 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 356 A C 2.070 179.532 177.584 -0.203 0.000 1.190 356 A CA 2.277 54.308 52.037 -0.009 0.000 0.617 356 A CB -1.367 17.714 19.000 0.136 0.000 0.827 356 A HN 0.534 nan 8.150 nan 0.000 0.443 357 T N -1.283 113.178 114.554 -0.155 0.000 2.635 357 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 357 T C 1.740 176.362 174.700 -0.130 0.000 1.040 357 T CA 1.889 63.891 62.100 -0.162 0.000 1.156 357 T CB -0.603 68.293 68.868 0.047 0.000 0.863 357 T HN 0.542 nan 8.240 nan 0.000 0.430 358 Y N 1.670 121.848 120.300 -0.203 0.000 2.040 358 Y HA -0.239 4.311 4.550 -0.000 0.000 0.275 358 Y C 2.141 177.969 175.900 -0.119 0.000 1.171 358 Y CA 1.490 59.498 58.100 -0.152 0.000 1.123 358 Y CB -0.464 37.911 38.460 -0.142 0.000 0.963 358 Y HN 0.118 nan 8.280 nan 0.000 0.493 359 L N -0.339 120.994 121.223 0.183 0.000 2.083 359 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 359 L C 2.390 179.231 176.870 -0.049 0.000 1.083 359 L CA 1.101 56.020 54.840 0.133 0.000 0.752 359 L CB -0.571 41.580 42.059 0.154 0.000 0.899 359 L HN 0.311 nan 8.230 nan 0.000 0.433 360 L N -0.513 120.517 121.223 -0.322 0.000 2.362 360 L HA -0.175 4.165 4.340 -0.000 0.000 0.219 360 L C 2.173 178.987 176.870 -0.094 0.000 1.134 360 L CA 0.710 55.325 54.840 -0.375 0.000 0.807 360 L CB -0.226 41.460 42.059 -0.622 0.000 0.927 360 L HN 0.321 nan 8.230 nan 0.000 0.447 361 L N -0.789 120.368 121.223 -0.110 0.000 2.478 361 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 361 L C 2.169 178.999 176.870 -0.067 0.000 1.140 361 L CA 0.437 55.219 54.840 -0.096 0.000 0.842 361 L CB -0.445 41.501 42.059 -0.189 0.000 0.953 361 L HN 0.237 nan 8.230 nan 0.000 0.452 362 G N -1.420 107.368 108.800 -0.020 0.000 3.026 362 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.208 362 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.208 362 G C -0.043 174.726 174.900 -0.218 0.000 1.169 362 G CA 0.044 45.070 45.100 -0.122 0.000 0.788 362 G HN 0.145 nan 8.290 nan 0.000 0.533 363 Y N 0.000 120.269 120.300 -0.051 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 363 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758