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 2qd1_1_D DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIKT LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.288 176.300 -0.020 0.000 0.893 65 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 65 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 66 K N 4.876 125.264 120.400 -0.020 0.000 2.143 66 K HA 0.491 4.811 4.320 0.000 0.000 0.272 66 K C -2.307 174.277 176.600 -0.026 0.000 1.001 66 K CA -2.013 54.263 56.287 -0.019 0.000 0.915 66 K CB 0.862 33.354 32.500 -0.014 0.000 1.047 66 K HN 0.470 nan 8.250 nan 0.000 0.458 67 P HA 0.033 nan 4.420 nan 0.000 0.267 67 P C -0.109 177.173 177.300 -0.030 0.000 1.205 67 P CA 0.096 63.184 63.100 -0.019 0.000 0.765 67 P CB 0.983 32.694 31.700 0.019 0.000 0.828 68 K N 1.885 122.240 120.400 -0.074 0.000 2.329 68 K HA 0.102 4.422 4.320 0.000 0.000 0.198 68 K C -0.032 176.513 176.600 -0.091 0.000 1.085 68 K CA 0.533 56.768 56.287 -0.087 0.000 0.961 68 K CB 0.548 32.978 32.500 -0.116 0.000 0.971 68 K HN 0.356 nan 8.250 nan 0.000 0.502 69 T N 0.778 115.262 114.554 -0.117 0.000 2.791 69 T HA 0.448 4.798 4.350 0.000 0.000 0.288 69 T C -0.495 174.247 174.700 0.069 0.000 0.999 69 T CA -0.780 61.289 62.100 -0.052 0.000 0.952 69 T CB 1.582 70.404 68.868 -0.077 0.000 0.938 69 T HN 0.273 nan 8.240 nan 0.000 0.444 70 G N 2.417 111.253 108.800 0.059 0.000 2.343 70 G HA2 0.664 4.625 3.960 0.000 0.000 0.319 70 G HA3 0.664 4.625 3.960 0.000 0.000 0.319 70 G C -0.548 174.452 174.900 0.166 0.000 1.126 70 G CA -0.647 44.561 45.100 0.181 0.000 0.889 70 G HN 0.770 nan 8.290 nan 0.000 0.457 71 I N 2.869 123.630 120.570 0.319 0.000 2.405 71 I HA 0.148 4.319 4.170 0.000 0.000 0.280 71 I C -0.602 175.744 176.117 0.381 0.000 1.027 71 I CA -0.716 60.768 61.300 0.308 0.000 1.161 71 I CB 1.754 39.940 38.000 0.309 0.000 1.300 71 I HN 0.214 nan 8.210 nan 0.000 0.463 72 L N 7.982 129.404 121.223 0.331 0.000 2.342 72 L HA 0.373 4.714 4.340 0.000 0.000 0.285 72 L C -0.131 176.927 176.870 0.314 0.000 1.095 72 L CA 0.290 55.332 54.840 0.337 0.000 0.843 72 L CB 0.394 42.670 42.059 0.362 0.000 1.201 72 L HN 0.507 nan 8.230 nan 0.000 0.445 73 M N 6.455 126.198 119.600 0.238 0.000 2.146 73 M HA 0.316 4.797 4.480 0.000 0.000 0.352 73 M C -0.759 175.609 176.300 0.113 0.000 1.343 73 M CA 0.104 55.480 55.300 0.125 0.000 1.115 73 M CB 0.606 33.224 32.600 0.029 0.000 1.657 73 M HN 0.444 nan 8.290 nan 0.000 0.471 74 L N 3.968 125.274 121.223 0.138 0.000 2.295 74 L HA 0.591 4.931 4.340 0.000 0.000 0.285 74 L C 0.008 176.917 176.870 0.065 0.000 1.035 74 L CA -0.513 54.421 54.840 0.155 0.000 0.806 74 L CB 1.030 43.226 42.059 0.227 0.000 1.214 74 L HN 0.703 nan 8.230 nan 0.000 0.426 75 N N 1.614 120.399 118.700 0.142 0.000 2.927 75 N HA 0.255 4.995 4.740 0.000 0.000 0.248 75 N C 0.099 175.708 175.510 0.166 0.000 1.443 75 N CA -0.626 52.409 53.050 -0.025 0.000 0.870 75 N CB 1.893 40.423 38.487 0.073 0.000 1.444 75 N HN 0.631 nan 8.380 nan 0.000 0.519 76 M N 0.965 120.620 119.600 0.092 0.000 2.175 76 M HA 0.105 4.585 4.480 0.000 0.000 0.264 76 M C 0.733 176.974 176.300 -0.098 0.000 1.063 76 M CA 2.100 57.445 55.300 0.075 0.000 1.119 76 M CB -0.412 32.308 32.600 0.201 0.000 1.377 76 M HN 0.802 nan 8.290 nan 0.000 0.415 77 G N -0.944 107.514 108.800 -0.570 0.000 2.746 77 G HA2 0.121 4.081 3.960 0.000 0.000 0.685 77 G HA3 0.121 4.081 3.960 0.000 0.000 0.685 77 G C -0.419 174.040 174.900 -0.735 0.000 1.350 77 G CA -0.611 43.674 45.100 -1.358 0.000 0.837 77 G HN 0.870 nan 8.290 nan 0.000 0.564 78 G N -0.257 108.044 108.800 -0.832 0.000 2.704 78 G HA2 0.883 4.843 3.960 0.000 0.000 0.293 78 G HA3 0.883 4.843 3.960 0.000 0.000 0.293 78 G C -3.021 171.386 174.900 -0.821 0.000 1.421 78 G CA -0.339 44.216 45.100 -0.908 0.000 0.870 78 G HN 0.760 nan 8.290 nan 0.000 0.492 79 P HA 0.143 nan 4.420 nan 0.000 0.267 79 P C 0.165 177.149 177.300 -0.527 0.000 1.205 79 P CA 0.227 62.941 63.100 -0.643 0.000 0.765 79 P CB 1.901 33.230 31.700 -0.618 0.000 0.828 80 E N 0.994 121.020 120.200 -0.290 0.000 2.216 80 E HA -0.023 4.327 4.350 0.000 0.000 0.192 80 E C 0.734 177.223 176.600 -0.185 0.000 0.988 80 E CA 0.971 57.256 56.400 -0.192 0.000 0.834 80 E CB 0.105 29.757 29.700 -0.080 0.000 0.772 80 E HN 0.632 nan 8.360 nan 0.000 0.479 81 T N -3.384 111.060 114.554 -0.183 0.000 2.865 81 T HA 0.344 4.694 4.350 0.000 0.000 0.294 81 T C 0.934 175.549 174.700 -0.142 0.000 1.119 81 T CA -0.812 61.208 62.100 -0.132 0.000 1.007 81 T CB 1.050 69.879 68.868 -0.065 0.000 1.225 81 T HN -0.117 nan 8.240 nan 0.000 0.515 82 L N 0.634 121.810 121.223 -0.078 0.000 2.079 82 L HA 0.065 4.405 4.340 0.000 0.000 0.210 82 L C 2.915 179.778 176.870 -0.012 0.000 1.081 82 L CA 1.783 56.603 54.840 -0.033 0.000 0.752 82 L CB -1.077 40.986 42.059 0.007 0.000 0.896 82 L HN 0.998 nan 8.230 nan 0.000 0.433 83 G N -0.577 108.216 108.800 -0.011 0.000 2.498 83 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 83 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 83 G C 1.035 175.951 174.900 0.027 0.000 1.119 83 G CA 0.632 45.738 45.100 0.011 0.000 0.766 83 G HN 0.367 nan 8.290 nan 0.000 0.552 84 D N -0.141 120.258 120.400 -0.002 0.000 2.350 84 D HA 0.070 4.711 4.640 0.000 0.000 0.213 84 D C 2.461 178.794 176.300 0.055 0.000 1.031 84 D CA -0.070 53.942 54.000 0.019 0.000 0.861 84 D CB 0.598 41.376 40.800 -0.037 0.000 0.926 84 D HN 0.184 nan 8.370 nan 0.000 0.520 85 V N 1.413 121.357 119.914 0.050 0.000 2.233 85 V HA -0.280 3.840 4.120 0.000 0.000 0.247 85 V C 2.502 178.719 176.094 0.205 0.000 1.050 85 V CA 1.689 64.069 62.300 0.133 0.000 1.010 85 V CB -0.662 31.243 31.823 0.136 0.000 0.637 85 V HN 0.386 nan 8.190 nan 0.000 0.444 86 H N 0.556 119.682 119.070 0.093 0.000 2.289 86 H HA -0.235 4.322 4.556 0.000 0.000 0.294 86 H C 2.111 177.485 175.328 0.076 0.000 1.095 86 H CA 2.576 58.668 56.048 0.073 0.000 1.256 86 H CB -0.309 29.477 29.762 0.039 0.000 1.359 86 H HN 0.441 nan 8.280 nan 0.000 0.487 87 D N -0.255 120.295 120.400 0.250 0.000 2.178 87 D HA -0.116 4.524 4.640 0.000 0.000 0.201 87 D C 2.037 178.388 176.300 0.085 0.000 0.980 87 D CA 0.727 54.830 54.000 0.172 0.000 0.842 87 D CB -0.654 40.257 40.800 0.184 0.000 0.948 87 D HN 0.337 nan 8.370 nan 0.000 0.472 88 F N 1.137 121.068 119.950 -0.031 0.000 2.075 88 F HA -0.092 4.436 4.527 0.002 0.000 0.297 88 F C 1.869 177.593 175.800 -0.127 0.000 1.113 88 F CA 1.217 59.184 58.000 -0.055 0.000 1.218 88 F CB -0.471 38.499 39.000 -0.050 0.000 0.984 88 F HN -0.103 nan 8.300 nan 0.000 0.472 89 L N -0.304 120.773 121.223 -0.244 0.000 2.083 89 L HA -0.208 4.133 4.340 0.000 0.000 0.209 89 L C 2.459 179.182 176.870 -0.244 0.000 1.083 89 L CA 0.980 55.631 54.840 -0.315 0.000 0.752 89 L CB -0.903 41.141 42.059 -0.027 0.000 0.899 89 L HN 0.300 nan 8.230 nan 0.000 0.433 90 L N 0.042 121.115 121.223 -0.251 0.000 2.017 90 L HA -0.193 4.147 4.340 0.000 0.000 0.208 90 L C 2.752 179.522 176.870 -0.167 0.000 1.073 90 L CA 1.725 56.461 54.840 -0.175 0.000 0.745 90 L CB -0.475 41.491 42.059 -0.156 0.000 0.894 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 R N -0.814 119.560 120.500 -0.210 0.000 2.083 91 R HA -0.183 4.157 4.340 0.000 0.000 0.237 91 R C 2.350 178.340 176.300 -0.517 0.000 1.137 91 R CA 1.898 57.877 56.100 -0.202 0.000 0.951 91 R CB -0.720 29.552 30.300 -0.046 0.000 0.851 91 R HN 0.424 nan 8.270 nan 0.000 0.434 92 L N -0.044 120.567 121.223 -1.021 0.000 2.012 92 L HA -0.175 4.165 4.340 0.000 0.000 0.210 92 L C 1.718 178.054 176.870 -0.890 0.000 1.073 92 L CA 1.601 55.503 54.840 -1.563 0.000 0.748 92 L CB -0.159 40.888 42.059 -1.687 0.000 0.891 92 L HN 0.116 nan 8.230 nan 0.000 0.431 93 F N -0.822 118.866 119.950 -0.435 0.000 2.661 93 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 93 F C 1.951 177.651 175.800 -0.165 0.000 1.137 93 F CA 0.393 58.249 58.000 -0.240 0.000 1.454 93 F CB 0.038 38.933 39.000 -0.175 0.000 1.103 93 F HN 0.060 nan 8.300 nan 0.000 0.577 94 L N -0.871 120.323 121.223 -0.048 0.000 2.446 94 L HA 0.004 4.344 4.340 0.000 0.000 0.219 94 L C 0.393 177.253 176.870 -0.017 0.000 1.116 94 L CA 0.100 54.933 54.840 -0.012 0.000 0.844 94 L CB -0.147 41.904 42.059 -0.013 0.000 0.970 94 L HN -0.126 nan 8.230 nan 0.000 0.457 95 D N 0.618 120.981 120.400 -0.061 0.000 2.342 95 D HA -0.040 4.600 4.640 0.000 0.000 0.260 95 D C 1.279 177.579 176.300 0.000 0.000 1.278 95 D CA 0.283 54.290 54.000 0.012 0.000 0.910 95 D CB 0.825 41.691 40.800 0.110 0.000 1.079 95 D HN -0.037 nan 8.370 nan 0.000 0.496 96 R N 2.918 123.425 120.500 0.012 0.000 2.115 96 R HA -0.120 4.220 4.340 0.000 0.000 0.230 96 R C 0.715 177.007 176.300 -0.013 0.000 1.111 96 R CA 1.056 57.157 56.100 0.001 0.000 0.976 96 R CB 0.263 30.567 30.300 0.008 0.000 0.870 96 R HN 0.438 nan 8.270 nan 0.000 0.445 97 D N 0.618 121.017 120.400 -0.002 0.000 2.144 97 D HA -0.175 4.466 4.640 0.000 0.000 0.199 97 D C 1.782 178.048 176.300 -0.056 0.000 0.984 97 D CA 0.821 54.808 54.000 -0.021 0.000 0.834 97 D CB -0.096 40.700 40.800 -0.005 0.000 0.955 97 D HN 0.195 nan 8.370 nan 0.000 0.465 98 L N -0.621 120.579 121.223 -0.040 0.000 2.005 98 L HA 0.064 4.404 4.340 0.000 0.000 0.207 98 L C 0.738 177.534 176.870 -0.124 0.000 1.072 98 L CA 1.298 56.088 54.840 -0.082 0.000 0.744 98 L CB 0.094 42.124 42.059 -0.048 0.000 0.895 98 L HN 0.011 nan 8.230 nan 0.000 0.433 99 M N -1.522 118.024 119.600 -0.090 0.000 2.449 99 M HA 0.253 4.733 4.480 0.000 0.000 0.291 99 M C -1.443 174.835 176.300 -0.037 0.000 1.148 99 M CA -0.408 54.838 55.300 -0.090 0.000 0.925 99 M CB 1.453 34.000 32.600 -0.087 0.000 1.767 99 M HN -0.123 nan 8.290 nan 0.000 0.503 100 T N 4.139 118.669 114.554 -0.041 0.000 2.882 100 T HA 0.721 5.071 4.350 0.000 0.000 0.287 100 T C -0.934 173.773 174.700 0.012 0.000 0.992 100 T CA -0.366 61.726 62.100 -0.014 0.000 1.076 100 T CB 0.956 69.809 68.868 -0.025 0.000 0.961 100 T HN 0.450 nan 8.240 nan 0.000 0.490 101 L N 4.412 125.650 121.223 0.026 0.000 2.409 101 L HA 0.560 4.900 4.340 0.000 0.000 0.262 101 L C -2.163 174.719 176.870 0.019 0.000 0.992 101 L CA -2.349 52.513 54.840 0.036 0.000 0.817 101 L CB 1.885 43.980 42.059 0.060 0.000 1.350 101 L HN 0.405 nan 8.230 nan 0.000 0.411 102 P HA 0.233 nan 4.420 nan 0.000 0.272 102 P C 0.442 177.742 177.300 0.000 0.000 1.223 102 P CA -0.290 62.811 63.100 0.002 0.000 0.784 102 P CB 0.522 32.220 31.700 -0.003 0.000 0.923 103 I N -2.311 118.257 120.570 -0.003 0.000 3.859 103 I HA -0.340 3.830 4.170 0.000 0.000 0.126 103 I C 1.200 177.320 176.117 0.004 0.000 1.065 103 I CA 0.654 61.951 61.300 -0.004 0.000 2.735 103 I CB -1.857 36.133 38.000 -0.016 0.000 1.465 103 I HN 0.410 nan 8.210 nan 0.000 0.341 104 Q N 2.345 122.152 119.800 0.013 0.000 2.112 104 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 104 Q C 1.839 177.854 176.000 0.026 0.000 0.987 104 Q CA 2.705 58.522 55.803 0.024 0.000 0.858 104 Q CB 0.009 28.763 28.738 0.027 0.000 0.905 104 Q HN 0.826 nan 8.270 nan 0.000 0.420 105 N N -0.055 118.657 118.700 0.021 0.000 2.289 105 N HA -0.124 4.616 4.740 0.000 0.000 0.184 105 N C 1.185 176.712 175.510 0.027 0.000 1.016 105 N CA 1.231 54.296 53.050 0.024 0.000 0.872 105 N CB 0.016 38.516 38.487 0.020 0.000 0.973 105 N HN 0.316 nan 8.380 nan 0.000 0.433 106 K N 0.153 120.566 120.400 0.020 0.000 2.168 106 K HA 0.173 4.493 4.320 0.000 0.000 0.201 106 K C 2.006 178.629 176.600 0.038 0.000 1.049 106 K CA 0.055 56.355 56.287 0.021 0.000 0.974 106 K CB 0.084 32.582 32.500 -0.003 0.000 0.792 106 K HN 0.033 nan 8.250 nan 0.000 0.463 107 L N 0.953 122.192 121.223 0.026 0.000 2.056 107 L HA -0.150 4.191 4.340 0.000 0.000 0.207 107 L C 2.447 179.354 176.870 0.061 0.000 1.078 107 L CA 1.090 55.958 54.840 0.047 0.000 0.749 107 L CB -0.436 41.630 42.059 0.013 0.000 0.901 107 L HN 0.195 nan 8.230 nan 0.000 0.433 108 A N 0.824 123.663 122.820 0.030 0.000 1.873 108 A HA -0.199 4.121 4.320 0.000 0.000 0.218 108 A C -0.196 177.382 177.584 -0.010 0.000 1.193 108 A CA 2.091 54.135 52.037 0.012 0.000 0.629 108 A CB -1.964 17.067 19.000 0.052 0.000 0.826 108 A HN 0.337 nan 8.150 nan 0.000 0.447 109 P HA -0.134 nan 4.420 nan 0.000 0.217 109 P C 1.441 178.773 177.300 0.053 0.000 1.150 109 P CA 1.064 64.193 63.100 0.049 0.000 0.832 109 P CB -0.134 31.617 31.700 0.086 0.000 0.787 110 F N 0.161 120.080 119.950 -0.052 0.000 2.134 110 F HA -0.138 4.390 4.527 0.002 0.000 0.299 110 F C 1.969 177.704 175.800 -0.108 0.000 1.097 110 F CA 1.409 59.374 58.000 -0.059 0.000 1.264 110 F CB -0.782 38.179 39.000 -0.064 0.000 1.001 110 F HN -0.240 nan 8.300 nan 0.000 0.479 111 I N 0.299 120.725 120.570 -0.240 0.000 2.179 111 I HA -0.293 3.878 4.170 0.000 0.000 0.242 111 I C 2.724 178.593 176.117 -0.413 0.000 1.088 111 I CA 1.214 62.236 61.300 -0.463 0.000 1.357 111 I CB -1.001 36.579 38.000 -0.699 0.000 1.051 111 I HN 0.251 nan 8.210 nan 0.000 0.409 112 A N 1.029 123.677 122.820 -0.288 0.000 1.908 112 A HA -0.288 4.032 4.320 0.000 0.000 0.218 112 A C 2.270 179.747 177.584 -0.178 0.000 1.181 112 A CA 2.289 54.179 52.037 -0.245 0.000 0.627 112 A CB -0.493 18.271 19.000 -0.394 0.000 0.818 112 A HN 0.324 nan 8.150 nan 0.000 0.445 113 K N -0.291 120.047 120.400 -0.103 0.000 2.057 113 K HA -0.075 4.245 4.320 0.000 0.000 0.206 113 K C 1.937 178.468 176.600 -0.116 0.000 1.050 113 K CA 1.380 57.677 56.287 0.017 0.000 0.935 113 K CB -0.199 32.312 32.500 0.018 0.000 0.715 113 K HN 0.291 nan 8.250 nan 0.000 0.439 114 R N 0.059 120.375 120.500 -0.307 0.000 2.153 114 R HA 0.048 4.388 4.340 0.000 0.000 0.218 114 R C 2.265 178.447 176.300 -0.197 0.000 1.072 114 R CA 1.025 56.934 56.100 -0.317 0.000 0.990 114 R CB -0.300 29.647 30.300 -0.589 0.000 0.889 114 R HN 0.295 nan 8.270 nan 0.000 0.452 115 R N 0.224 120.617 120.500 -0.177 0.000 2.254 115 R HA 0.033 4.373 4.340 0.000 0.000 0.195 115 R C 1.374 177.658 176.300 -0.027 0.000 0.957 115 R CA 0.638 56.680 56.100 -0.096 0.000 1.024 115 R CB 0.201 30.448 30.300 -0.088 0.000 0.952 115 R HN -0.019 nan 8.270 nan 0.000 0.484 116 T N 1.708 116.258 114.554 -0.007 0.000 2.665 116 T HA -0.086 4.264 4.350 0.000 0.000 0.268 116 T C -1.266 173.457 174.700 0.038 0.000 1.035 116 T CA 1.478 63.609 62.100 0.051 0.000 1.151 116 T CB -0.720 68.214 68.868 0.110 0.000 0.862 116 T HN 0.286 nan 8.240 nan 0.000 0.438 117 P HA -0.102 nan 4.420 nan 0.000 0.214 117 P C 1.480 178.771 177.300 -0.016 0.000 1.163 117 P CA 1.233 64.333 63.100 -0.000 0.000 0.883 117 P CB -0.048 31.644 31.700 -0.013 0.000 0.788 118 K N -0.149 120.230 120.400 -0.034 0.000 2.032 118 K HA -0.157 4.163 4.320 0.000 0.000 0.209 118 K C 1.856 178.395 176.600 -0.102 0.000 1.048 118 K CA 1.711 57.959 56.287 -0.065 0.000 0.927 118 K CB -0.544 31.918 32.500 -0.064 0.000 0.712 118 K HN -0.068 nan 8.250 nan 0.000 0.441 119 I N 1.721 122.260 120.570 -0.053 0.000 2.394 119 I HA -0.187 3.983 4.170 0.000 0.000 0.251 119 I C 2.242 178.384 176.117 0.042 0.000 1.136 119 I CA 1.328 62.599 61.300 -0.048 0.000 1.425 119 I CB -1.179 36.873 38.000 0.088 0.000 1.079 119 I HN 0.365 nan 8.210 nan 0.000 0.425 120 Q N 0.211 120.054 119.800 0.072 0.000 2.119 120 Q HA -0.175 4.166 4.340 0.000 0.000 0.201 120 Q C 2.061 178.085 176.000 0.039 0.000 0.972 120 Q CA 0.968 56.833 55.803 0.103 0.000 0.847 120 Q CB 0.028 28.804 28.738 0.064 0.000 0.903 120 Q HN 0.416 nan 8.270 nan 0.000 0.433 121 E N 1.036 121.215 120.200 -0.036 0.000 2.072 121 E HA -0.171 4.179 4.350 0.000 0.000 0.191 121 E C 1.944 178.451 176.600 -0.154 0.000 0.985 121 E CA 1.050 57.410 56.400 -0.067 0.000 0.801 121 E CB -0.024 29.632 29.700 -0.073 0.000 0.750 121 E HN 0.416 nan 8.360 nan 0.000 0.452 122 Q N -0.664 118.928 119.800 -0.347 0.000 2.135 122 Q HA -0.164 4.177 4.340 0.000 0.000 0.204 122 Q C 1.983 177.742 176.000 -0.400 0.000 0.981 122 Q CA 1.336 56.709 55.803 -0.716 0.000 0.856 122 Q CB -0.181 27.923 28.738 -1.057 0.000 0.902 122 Q HN 0.407 nan 8.270 nan 0.000 0.425 123 Y N 0.297 120.506 120.300 -0.152 0.000 2.263 123 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 123 Y C 2.518 178.398 175.900 -0.033 0.000 1.130 123 Y CA 1.272 59.330 58.100 -0.071 0.000 1.179 123 Y CB 0.075 38.495 38.460 -0.067 0.000 0.998 123 Y HN 0.121 nan 8.280 nan 0.000 0.532 124 R N 0.553 121.119 120.500 0.110 0.000 2.148 124 R HA -0.048 4.292 4.340 0.000 0.000 0.223 124 R C 1.775 178.112 176.300 0.062 0.000 1.088 124 R CA 1.033 57.177 56.100 0.073 0.000 0.985 124 R CB -0.339 29.988 30.300 0.045 0.000 0.880 124 R HN 0.159 nan 8.270 nan 0.000 0.451 125 R N 1.222 121.758 120.500 0.060 0.000 2.280 125 R HA 0.050 4.390 4.340 0.000 0.000 0.207 125 R C 1.428 177.791 176.300 0.104 0.000 1.043 125 R CA 1.152 57.306 56.100 0.089 0.000 1.006 125 R CB -0.021 30.370 30.300 0.151 0.000 0.885 125 R HN 0.500 nan 8.270 nan 0.000 0.467 126 I N -4.462 116.172 120.570 0.108 0.000 3.762 126 I HA 0.448 4.619 4.170 0.000 0.000 0.333 126 I C 0.607 176.782 176.117 0.097 0.000 1.566 126 I CA 0.055 61.419 61.300 0.106 0.000 1.129 126 I CB 1.107 39.180 38.000 0.122 0.000 1.218 126 I HN 0.092 nan 8.210 nan 0.000 0.456 127 G N 1.040 109.887 108.800 0.078 0.000 2.284 127 G HA2 -0.081 3.879 3.960 0.000 0.000 0.201 127 G HA3 -0.081 3.879 3.960 0.000 0.000 0.201 127 G C 0.990 175.921 174.900 0.051 0.000 0.998 127 G CA -0.363 44.772 45.100 0.058 0.000 0.651 127 G HN 1.406 nan 8.290 nan 0.000 0.489 128 G N -1.136 107.712 108.800 0.079 0.000 2.192 128 G HA2 0.521 4.481 3.960 0.000 0.000 0.193 128 G HA3 0.521 4.481 3.960 0.000 0.000 0.193 128 G C 1.329 176.240 174.900 0.018 0.000 0.999 128 G CA 0.817 45.948 45.100 0.053 0.000 0.659 128 G HN 2.613 nan 8.290 nan 0.000 0.503 129 G N -1.300 107.529 108.800 0.048 0.000 2.321 129 G HA2 0.612 4.572 3.960 0.000 0.000 0.296 129 G HA3 0.612 4.572 3.960 0.000 0.000 0.296 129 G C -0.720 174.162 174.900 -0.031 0.000 1.287 129 G CA 0.601 45.600 45.100 -0.169 0.000 0.846 129 G HN 1.473 nan 8.290 nan 0.000 0.508 130 S N 0.344 115.911 115.700 -0.222 0.000 2.554 130 S HA 0.686 5.156 4.470 0.000 0.000 0.278 130 S C -1.427 173.179 174.600 0.010 0.000 1.242 130 S CA -1.110 57.094 58.200 0.006 0.000 1.051 130 S CB 1.660 64.808 63.200 -0.086 0.000 0.986 130 S HN 0.477 nan 8.310 nan 0.000 0.502 131 P HA 0.197 nan 4.420 nan 0.000 0.262 131 P C 1.305 178.699 177.300 0.157 0.000 1.304 131 P CA -0.085 63.058 63.100 0.072 0.000 0.859 131 P CB 0.000 31.779 31.700 0.132 0.000 1.310 132 I N 0.637 121.314 120.570 0.178 0.000 2.264 132 I HA -0.235 3.935 4.170 0.000 0.000 0.248 132 I C 2.340 178.642 176.117 0.308 0.000 1.111 132 I CA 1.521 62.963 61.300 0.236 0.000 1.382 132 I CB 0.026 38.059 38.000 0.054 0.000 1.060 132 I HN -0.130 nan 8.210 nan 0.000 0.418 133 K N 0.892 121.456 120.400 0.273 0.000 2.097 133 K HA -0.146 4.174 4.320 0.000 0.000 0.205 133 K C 2.028 178.709 176.600 0.134 0.000 1.050 133 K CA 1.470 57.959 56.287 0.336 0.000 0.938 133 K CB -0.090 32.589 32.500 0.299 0.000 0.718 133 K HN 0.377 nan 8.250 nan 0.000 0.442 134 I N -0.462 120.112 120.570 0.005 0.000 2.202 134 I HA -0.257 3.913 4.170 0.000 0.000 0.242 134 I C 1.918 177.940 176.117 -0.159 0.000 1.091 134 I CA 1.395 62.598 61.300 -0.162 0.000 1.368 134 I CB -0.312 37.466 38.000 -0.370 0.000 1.058 134 I HN 0.312 nan 8.210 nan 0.000 0.410 135 W N 0.819 122.142 121.300 0.038 0.000 2.381 135 W HA -0.165 4.495 4.660 0.000 0.000 0.301 135 W C 2.785 179.315 176.519 0.018 0.000 1.205 135 W CA 1.080 58.435 57.345 0.017 0.000 1.285 135 W CB -0.695 28.767 29.460 0.003 0.000 1.133 135 W HN -0.027 nan 8.180 nan 0.000 0.521 136 T N -0.351 114.368 114.554 0.274 0.000 2.746 136 T HA -0.207 4.143 4.350 0.000 0.000 0.267 136 T C 1.808 176.490 174.700 -0.031 0.000 1.039 136 T CA 1.787 63.975 62.100 0.147 0.000 1.142 136 T CB -0.567 68.411 68.868 0.184 0.000 0.866 136 T HN 0.013 nan 8.240 nan 0.000 0.444 137 S N 1.175 116.866 115.700 -0.014 0.000 2.348 137 S HA -0.091 4.379 4.470 0.000 0.000 0.221 137 S C 2.104 176.610 174.600 -0.156 0.000 1.033 137 S CA 1.068 59.218 58.200 -0.084 0.000 1.010 137 S CB -0.199 63.027 63.200 0.043 0.000 0.891 137 S HN 0.529 nan 8.310 nan 0.000 0.442 138 K N 1.059 121.438 120.400 -0.036 0.000 2.103 138 K HA -0.144 4.176 4.320 0.000 0.000 0.207 138 K C 2.356 178.952 176.600 -0.006 0.000 1.048 138 K CA 1.312 57.599 56.287 0.001 0.000 0.930 138 K CB -0.256 32.283 32.500 0.064 0.000 0.716 138 K HN 0.470 nan 8.250 nan 0.000 0.444 139 Q N -0.150 119.667 119.800 0.028 0.000 2.119 139 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 139 Q C 2.314 178.213 176.000 -0.169 0.000 0.972 139 Q CA 1.314 57.141 55.803 0.040 0.000 0.847 139 Q CB -0.187 28.675 28.738 0.207 0.000 0.903 139 Q HN 0.462 nan 8.270 nan 0.000 0.433 140 G N 1.194 109.739 108.800 -0.424 0.000 2.408 140 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 140 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 140 G C 1.093 175.655 174.900 -0.563 0.000 1.150 140 G CA 0.538 45.145 45.100 -0.821 0.000 0.776 140 G HN 0.311 nan 8.290 nan 0.000 0.542 141 E N 0.266 120.255 120.200 -0.352 0.000 2.072 141 E HA -0.022 4.328 4.350 0.000 0.000 0.191 141 E C 2.770 179.362 176.600 -0.013 0.000 0.985 141 E CA 0.582 56.981 56.400 -0.001 0.000 0.801 141 E CB -0.308 29.425 29.700 0.055 0.000 0.750 141 E HN 0.375 nan 8.360 nan 0.000 0.452 142 G N 1.646 110.418 108.800 -0.046 0.000 2.422 142 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 142 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 142 G C 1.561 176.429 174.900 -0.054 0.000 1.146 142 G CA 0.798 45.881 45.100 -0.029 0.000 0.769 142 G HN 0.127 nan 8.290 nan 0.000 0.547 143 M N 0.391 119.937 119.600 -0.089 0.000 2.067 143 M HA -0.081 4.400 4.480 0.000 0.000 0.260 143 M C 2.541 178.795 176.300 -0.075 0.000 1.069 143 M CA 1.494 56.733 55.300 -0.102 0.000 1.117 143 M CB -0.167 32.363 32.600 -0.116 0.000 1.334 143 M HN 0.090 nan 8.290 nan 0.000 0.407 144 V N 1.150 121.058 119.914 -0.011 0.000 2.332 144 V HA -0.312 3.808 4.120 0.000 0.000 0.248 144 V C 2.190 178.279 176.094 -0.008 0.000 1.055 144 V CA 2.144 64.459 62.300 0.025 0.000 1.038 144 V CB -0.939 30.966 31.823 0.135 0.000 0.651 144 V HN 0.515 nan 8.190 nan 0.000 0.450 145 K N 0.029 120.427 120.400 -0.003 0.000 2.044 145 K HA -0.167 4.153 4.320 0.000 0.000 0.210 145 K C 2.044 178.621 176.600 -0.038 0.000 1.049 145 K CA 1.590 57.872 56.287 -0.008 0.000 0.927 145 K CB -0.369 32.129 32.500 -0.004 0.000 0.713 145 K HN 0.385 nan 8.250 nan 0.000 0.443 146 L N 0.629 121.812 121.223 -0.067 0.000 2.109 146 L HA -0.111 4.229 4.340 0.000 0.000 0.207 146 L C 2.302 179.080 176.870 -0.153 0.000 1.086 146 L CA 0.724 55.508 54.840 -0.093 0.000 0.760 146 L CB -0.412 41.592 42.059 -0.093 0.000 0.910 146 L HN 0.145 nan 8.230 nan 0.000 0.437 147 L N -0.274 120.816 121.223 -0.222 0.000 2.056 147 L HA -0.198 4.142 4.340 0.000 0.000 0.207 147 L C 2.130 178.826 176.870 -0.290 0.000 1.078 147 L CA 1.024 55.609 54.840 -0.424 0.000 0.749 147 L CB -0.581 41.002 42.059 -0.793 0.000 0.901 147 L HN 0.245 nan 8.230 nan 0.000 0.433 148 D N -0.218 120.142 120.400 -0.068 0.000 2.265 148 D HA -0.161 4.479 4.640 0.000 0.000 0.208 148 D C 2.045 178.367 176.300 0.037 0.000 0.977 148 D CA 0.971 55.045 54.000 0.122 0.000 0.871 148 D CB 0.060 40.926 40.800 0.110 0.000 0.925 148 D HN 0.349 nan 8.370 nan 0.000 0.485 149 E N -0.578 119.602 120.200 -0.033 0.000 2.340 149 E HA 0.125 4.475 4.350 0.000 0.000 0.198 149 E C 2.239 178.787 176.600 -0.087 0.000 0.961 149 E CA -0.048 56.327 56.400 -0.042 0.000 0.905 149 E CB 0.322 29.999 29.700 -0.039 0.000 0.884 149 E HN 0.313 nan 8.360 nan 0.000 0.491 150 L N -0.093 121.027 121.223 -0.172 0.000 2.307 150 L HA 0.114 4.454 4.340 0.000 0.000 0.211 150 L C 1.167 177.787 176.870 -0.418 0.000 1.099 150 L CA 0.548 55.192 54.840 -0.326 0.000 0.816 150 L CB 0.404 42.184 42.059 -0.464 0.000 0.952 150 L HN -0.139 nan 8.230 nan 0.000 0.455 151 S N -0.380 115.187 115.700 -0.222 0.000 2.204 151 S HA 0.270 4.740 4.470 0.000 0.000 0.147 151 S C -1.731 172.940 174.600 0.118 0.000 1.711 151 S CA -1.162 57.020 58.200 -0.031 0.000 1.274 151 S CB 0.551 63.784 63.200 0.054 0.000 1.257 151 S HN -0.052 nan 8.310 nan 0.000 0.404 152 P HA -0.081 nan 4.420 nan 0.000 0.218 152 P C 0.862 178.182 177.300 0.032 0.000 1.149 152 P CA 1.128 64.259 63.100 0.052 0.000 0.817 152 P CB 0.043 31.758 31.700 0.025 0.000 0.785 153 N N 0.089 118.812 118.700 0.039 0.000 2.205 153 N HA -0.097 4.643 4.740 0.000 0.000 0.186 153 N C 1.144 176.652 175.510 -0.002 0.000 1.015 153 N CA 1.786 54.849 53.050 0.021 0.000 0.862 153 N CB -1.319 37.189 38.487 0.035 0.000 0.986 153 N HN 0.307 nan 8.380 nan 0.000 0.429 154 T N -1.425 113.136 114.554 0.011 0.000 3.393 154 T HA 0.657 5.007 4.350 0.000 0.000 0.248 154 T C 0.784 175.306 174.700 -0.296 0.000 0.992 154 T CA 0.076 62.128 62.100 -0.079 0.000 0.929 154 T CB -0.770 68.130 68.868 0.053 0.000 1.065 154 T HN 0.365 nan 8.240 nan 0.000 0.597 155 A N 2.523 125.242 122.820 -0.168 0.000 5.868 155 A HA -0.132 4.188 4.320 0.000 0.000 0.338 155 A C -2.016 175.412 177.584 -0.259 0.000 1.815 155 A CA 0.171 52.111 52.037 -0.163 0.000 0.862 155 A CB -2.034 16.889 19.000 -0.129 0.000 1.325 155 A HN 0.545 nan 8.150 nan 0.000 0.427 156 P HA 0.442 nan 4.420 nan 0.000 0.280 156 P C -0.860 176.322 177.300 -0.196 0.000 1.244 156 P CA 0.321 63.357 63.100 -0.108 0.000 0.784 156 P CB 0.449 32.124 31.700 -0.041 0.000 0.913 157 H N 0.686 119.763 119.070 0.011 0.000 2.496 157 H HA 0.604 5.160 4.556 0.000 0.000 0.342 157 H C 0.342 175.684 175.328 0.023 0.000 1.170 157 H CA -0.335 55.732 56.048 0.032 0.000 1.274 157 H CB 1.393 31.180 29.762 0.041 0.000 1.538 157 H HN 0.315 nan 8.280 nan 0.000 0.542 158 K N 1.728 122.224 120.400 0.160 0.000 2.513 158 K HA 0.231 4.551 4.320 0.000 0.000 0.251 158 K C -1.549 175.067 176.600 0.027 0.000 0.939 158 K CA -0.895 55.382 56.287 -0.017 0.000 0.793 158 K CB 1.292 33.700 32.500 -0.153 0.000 1.241 158 K HN 0.651 nan 8.250 nan 0.000 0.431 159 Y N 1.518 121.753 120.300 -0.109 0.000 2.352 159 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 159 Y C -1.551 174.229 175.900 -0.200 0.000 1.166 159 Y CA -0.740 57.351 58.100 -0.015 0.000 1.182 159 Y CB 0.724 39.179 38.460 -0.008 0.000 1.216 159 Y HN 0.354 nan 8.280 nan 0.000 0.474 160 Y N 3.368 123.743 120.300 0.126 0.000 2.425 160 Y HA 0.532 5.082 4.550 0.001 0.000 0.344 160 Y C -0.555 175.400 175.900 0.092 0.000 0.969 160 Y CA -1.532 56.578 58.100 0.018 0.000 1.052 160 Y CB 1.811 40.273 38.460 0.003 0.000 1.215 160 Y HN 0.593 nan 8.280 nan 0.000 0.451 161 I N 2.591 123.235 120.570 0.123 0.000 2.312 161 I HA 0.411 4.581 4.170 0.000 0.000 0.291 161 I C 0.495 176.522 176.117 -0.150 0.000 1.031 161 I CA -0.215 61.022 61.300 -0.105 0.000 1.293 161 I CB 0.969 38.766 38.000 -0.339 0.000 1.403 161 I HN 0.888 nan 8.210 nan 0.000 0.484 162 G N 7.243 115.982 108.800 -0.103 0.000 3.205 162 G HA2 0.435 4.395 3.960 0.000 0.000 0.343 162 G HA3 0.435 4.395 3.960 0.000 0.000 0.343 162 G C -0.524 174.425 174.900 0.083 0.000 1.305 162 G CA -0.324 44.774 45.100 -0.003 0.000 1.120 162 G HN 0.430 nan 8.290 nan 0.000 0.472 163 F N 0.904 120.877 119.950 0.038 0.000 2.412 163 F HA 0.246 4.773 4.527 0.000 0.000 0.348 163 F C 1.769 177.531 175.800 -0.062 0.000 1.102 163 F CA -1.190 56.812 58.000 0.003 0.000 1.196 163 F CB 1.887 40.902 39.000 0.025 0.000 1.144 163 F HN 0.393 nan 8.300 nan 0.000 0.541 164 R N 2.213 122.730 120.500 0.029 0.000 2.075 164 R HA -0.124 4.216 4.340 0.000 0.000 0.232 164 R C 0.516 176.524 176.300 -0.486 0.000 1.126 164 R CA 1.872 57.753 56.100 -0.365 0.000 0.963 164 R CB -0.308 29.541 30.300 -0.753 0.000 0.858 164 R HN 0.715 nan 8.270 nan 0.000 0.435 165 Y N -1.117 119.273 120.300 0.150 0.000 2.588 165 Y HA 0.313 4.863 4.550 0.000 0.000 0.247 165 Y C -0.338 175.668 175.900 0.176 0.000 1.157 165 Y CA -0.633 57.540 58.100 0.122 0.000 1.215 165 Y CB 1.068 39.539 38.460 0.018 0.000 1.245 165 Y HN -0.135 nan 8.280 nan 0.000 0.534 166 V N -4.431 115.616 119.914 0.222 0.000 3.188 166 V HA 0.467 4.587 4.120 0.000 0.000 0.305 166 V C -0.602 175.559 176.094 0.112 0.000 1.232 166 V CA -1.376 60.981 62.300 0.095 0.000 1.043 166 V CB 1.529 33.386 31.823 0.056 0.000 1.068 166 V HN -0.035 nan 8.190 nan 0.000 0.439 167 H N 2.614 121.793 119.070 0.181 0.000 2.848 167 H HA 0.352 4.908 4.556 0.001 0.000 0.341 167 H C -2.336 173.113 175.328 0.201 0.000 1.060 167 H CA -1.112 55.026 56.048 0.149 0.000 1.444 167 H CB 1.167 30.985 29.762 0.093 0.000 1.446 167 H HN 0.582 nan 8.280 nan 0.000 0.583 168 P HA 0.129 nan 4.420 nan 0.000 0.282 168 P C 0.089 177.485 177.300 0.159 0.000 1.274 168 P CA -0.276 62.932 63.100 0.180 0.000 0.770 168 P CB 0.781 32.508 31.700 0.045 0.000 0.867 169 L N 2.620 123.954 121.223 0.185 0.000 2.476 169 L HA 0.057 4.397 4.340 0.000 0.000 0.264 169 L C 2.173 179.072 176.870 0.048 0.000 1.224 169 L CA -0.022 54.884 54.840 0.110 0.000 0.821 169 L CB -0.285 41.826 42.059 0.086 0.000 1.101 169 L HN 0.365 nan 8.230 nan 0.000 0.488 170 T N -0.463 114.103 114.554 0.021 0.000 2.684 170 T HA -0.184 4.166 4.350 0.000 0.000 0.267 170 T C 1.538 176.166 174.700 -0.121 0.000 1.036 170 T CA 1.741 63.830 62.100 -0.019 0.000 1.148 170 T CB -0.169 68.688 68.868 -0.018 0.000 0.863 170 T HN 0.552 nan 8.240 nan 0.000 0.436 171 E N 1.083 121.200 120.200 -0.139 0.000 2.204 171 E HA -0.081 4.269 4.350 0.000 0.000 0.194 171 E C 2.239 178.661 176.600 -0.298 0.000 0.989 171 E CA 0.867 57.081 56.400 -0.310 0.000 0.824 171 E CB -0.162 29.505 29.700 -0.055 0.000 0.756 171 E HN 0.612 nan 8.360 nan 0.000 0.477 172 E N 0.315 120.457 120.200 -0.097 0.000 2.112 172 E HA -0.046 4.304 4.350 0.000 0.000 0.190 172 E C 2.074 178.639 176.600 -0.057 0.000 0.979 172 E CA 0.737 57.113 56.400 -0.039 0.000 0.814 172 E CB -0.082 29.652 29.700 0.057 0.000 0.762 172 E HN 0.272 nan 8.360 nan 0.000 0.460 173 A N 1.516 124.307 122.820 -0.048 0.000 1.898 173 A HA -0.152 4.168 4.320 0.000 0.000 0.216 173 A C 2.185 179.702 177.584 -0.112 0.000 1.181 173 A CA 0.980 53.016 52.037 -0.003 0.000 0.620 173 A CB -0.583 18.446 19.000 0.048 0.000 0.819 173 A HN 0.122 nan 8.150 nan 0.000 0.442 174 I N -0.645 119.800 120.570 -0.208 0.000 2.286 174 I HA -0.249 3.921 4.170 0.000 0.000 0.248 174 I C 2.527 178.509 176.117 -0.226 0.000 1.115 174 I CA 1.726 62.884 61.300 -0.238 0.000 1.392 174 I CB -0.373 37.291 38.000 -0.560 0.000 1.065 174 I HN 0.521 nan 8.210 nan 0.000 0.418 175 E N 1.096 121.138 120.200 -0.263 0.000 2.110 175 E HA -0.293 4.057 4.350 0.000 0.000 0.193 175 E C 2.100 178.693 176.600 -0.012 0.000 0.988 175 E CA 1.439 57.794 56.400 -0.076 0.000 0.804 175 E CB 0.079 29.760 29.700 -0.032 0.000 0.745 175 E HN 0.500 nan 8.360 nan 0.000 0.458 176 E N -0.105 120.086 120.200 -0.014 0.000 2.112 176 E HA -0.160 4.191 4.350 0.000 0.000 0.190 176 E C 2.105 178.719 176.600 0.023 0.000 0.979 176 E CA 0.808 57.240 56.400 0.052 0.000 0.814 176 E CB -0.016 29.769 29.700 0.142 0.000 0.762 176 E HN 0.272 nan 8.360 nan 0.000 0.460 177 M N 0.369 119.851 119.600 -0.196 0.000 2.108 177 M HA -0.171 4.310 4.480 0.000 0.000 0.261 177 M C 2.217 178.445 176.300 -0.121 0.000 1.066 177 M CA 1.572 56.620 55.300 -0.419 0.000 1.107 177 M CB -0.145 32.058 32.600 -0.662 0.000 1.356 177 M HN 0.057 nan 8.290 nan 0.000 0.406 178 E N 0.487 120.674 120.200 -0.021 0.000 2.072 178 E HA -0.120 4.231 4.350 0.000 0.000 0.191 178 E C 1.974 178.606 176.600 0.052 0.000 0.985 178 E CA 1.336 57.777 56.400 0.068 0.000 0.801 178 E CB 0.073 29.864 29.700 0.151 0.000 0.750 178 E HN 0.311 nan 8.360 nan 0.000 0.452 179 R N 0.280 120.808 120.500 0.046 0.000 2.092 179 R HA -0.081 4.259 4.340 0.000 0.000 0.231 179 R C 1.174 177.499 176.300 0.042 0.000 1.119 179 R CA 1.306 57.433 56.100 0.046 0.000 0.970 179 R CB -0.139 30.189 30.300 0.045 0.000 0.864 179 R HN 0.210 nan 8.270 nan 0.000 0.440 180 D N -0.036 120.395 120.400 0.052 0.000 2.392 180 D HA -0.012 4.628 4.640 0.000 0.000 0.228 180 D C 0.863 177.183 176.300 0.032 0.000 1.003 180 D CA 0.890 54.926 54.000 0.059 0.000 0.917 180 D CB -0.110 40.769 40.800 0.131 0.000 0.890 180 D HN 0.401 nan 8.370 nan 0.000 0.532 181 G N 1.379 110.192 108.800 0.020 0.000 2.356 181 G HA2 -0.316 3.644 3.960 0.000 0.000 0.296 181 G HA3 -0.316 3.644 3.960 0.000 0.000 0.296 181 G C 0.388 175.281 174.900 -0.011 0.000 1.022 181 G CA -0.001 45.104 45.100 0.007 0.000 0.961 181 G HN 0.335 nan 8.290 nan 0.000 0.510 182 L N -0.818 120.389 121.223 -0.027 0.000 2.492 182 L HA 0.172 4.512 4.340 0.000 0.000 0.280 182 L C 1.733 178.562 176.870 -0.068 0.000 1.240 182 L CA 0.212 55.022 54.840 -0.052 0.000 0.831 182 L CB 0.446 42.447 42.059 -0.097 0.000 1.100 182 L HN 0.290 nan 8.230 nan 0.000 0.505 183 E N 0.884 121.040 120.200 -0.074 0.000 2.290 183 E HA 0.029 4.379 4.350 0.000 0.000 0.197 183 E C 0.185 176.728 176.600 -0.095 0.000 0.948 183 E CA 0.275 56.632 56.400 -0.071 0.000 0.895 183 E CB 0.681 30.345 29.700 -0.060 0.000 0.865 183 E HN 0.450 nan 8.360 nan 0.000 0.486 184 R N -0.307 120.125 120.500 -0.113 0.000 2.686 184 R HA 0.621 4.961 4.340 0.000 0.000 0.283 184 R C -1.729 174.439 176.300 -0.221 0.000 0.978 184 R CA -0.268 55.754 56.100 -0.130 0.000 0.897 184 R CB 1.999 32.265 30.300 -0.058 0.000 1.192 184 R HN -0.011 nan 8.270 nan 0.000 0.457 185 A N 5.069 127.674 122.820 -0.357 0.000 2.357 185 A HA 0.624 4.944 4.320 0.000 0.000 0.295 185 A C -1.124 176.255 177.584 -0.343 0.000 1.121 185 A CA -0.637 51.014 52.037 -0.643 0.000 0.742 185 A CB 0.600 18.636 19.000 -1.607 0.000 1.181 185 A HN 0.638 nan 8.150 nan 0.000 0.454 186 I N 2.304 122.829 120.570 -0.076 0.000 2.389 186 I HA 0.495 4.665 4.170 0.000 0.000 0.288 186 I C 0.627 176.947 176.117 0.338 0.000 0.999 186 I CA -0.581 60.824 61.300 0.174 0.000 1.129 186 I CB 2.103 40.167 38.000 0.107 0.000 1.288 186 I HN 0.699 nan 8.210 nan 0.000 0.444 187 A N 7.498 130.641 122.820 0.537 0.000 2.415 187 A HA 0.344 4.664 4.320 0.000 0.000 0.309 187 A C -0.613 177.191 177.584 0.367 0.000 1.356 187 A CA -0.095 52.273 52.037 0.550 0.000 0.998 187 A CB -0.249 19.116 19.000 0.608 0.000 1.145 187 A HN 0.744 nan 8.150 nan 0.000 0.545 188 F N 3.875 123.930 119.950 0.174 0.000 2.293 188 F HA 0.239 4.766 4.527 0.000 0.000 0.370 188 F C 0.848 176.766 175.800 0.197 0.000 1.090 188 F CA -0.663 57.400 58.000 0.106 0.000 1.133 188 F CB 0.728 39.741 39.000 0.022 0.000 1.360 188 F HN 0.524 nan 8.300 nan 0.000 0.489 189 T N 3.796 118.698 114.554 0.579 0.000 2.930 189 T HA 0.002 4.352 4.350 0.000 0.000 0.306 189 T C 0.851 175.787 174.700 0.394 0.000 1.045 189 T CA -0.260 62.105 62.100 0.441 0.000 1.134 189 T CB 1.015 70.192 68.868 0.515 0.000 0.961 189 T HN 0.645 nan 8.240 nan 0.000 0.545 190 Q N 3.174 123.059 119.800 0.141 0.000 2.320 190 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 190 Q C -0.825 175.223 176.000 0.080 0.000 0.910 190 Q CA 0.303 56.190 55.803 0.141 0.000 0.946 190 Q CB 0.139 28.873 28.738 -0.007 0.000 1.062 190 Q HN 0.755 nan 8.270 nan 0.000 0.503 191 Y N 1.657 122.066 120.300 0.180 0.000 2.504 191 Y HA 0.174 4.725 4.550 0.001 0.000 0.339 191 Y C -1.255 174.506 175.900 -0.233 0.000 0.974 191 Y CA -2.141 55.984 58.100 0.042 0.000 1.232 191 Y CB 0.953 39.456 38.460 0.071 0.000 1.108 191 Y HN 0.018 nan 8.280 nan 0.000 0.509 192 P HA -0.153 nan 4.420 nan 0.000 0.218 192 P C -0.412 176.649 177.300 -0.399 0.000 1.149 192 P CA 1.115 63.519 63.100 -1.160 0.000 0.817 192 P CB 0.455 31.413 31.700 -1.237 0.000 0.785 193 Q N -0.642 119.096 119.800 -0.103 0.000 2.290 193 Q HA 0.313 4.653 4.340 0.000 0.000 0.259 193 Q C -0.700 175.427 176.000 0.211 0.000 0.941 193 Q CA -0.665 55.157 55.803 0.032 0.000 0.912 193 Q CB 0.625 29.314 28.738 -0.082 0.000 1.244 193 Q HN 0.102 nan 8.270 nan 0.000 0.441 194 Y N 1.488 121.851 120.300 0.104 0.000 2.377 194 Y HA 0.360 4.910 4.550 -0.000 0.000 0.330 194 Y C -0.237 175.747 175.900 0.140 0.000 1.108 194 Y CA 0.352 58.519 58.100 0.111 0.000 1.308 194 Y CB 0.828 39.335 38.460 0.078 0.000 1.216 194 Y HN 0.601 nan 8.280 nan 0.000 0.518 195 S N 4.304 119.695 115.700 -0.516 0.000 2.541 195 S HA 0.276 4.747 4.470 0.000 0.000 0.280 195 S C 0.162 174.327 174.600 -0.725 0.000 1.112 195 S CA -0.906 57.048 58.200 -0.409 0.000 0.925 195 S CB 0.704 63.635 63.200 -0.448 0.000 1.067 195 S HN 0.969 nan 8.310 nan 0.000 0.479 196 C N 2.545 121.637 119.300 -0.346 0.000 2.419 196 C HA 0.017 4.477 4.460 0.000 0.000 0.281 196 C C 2.746 177.569 174.990 -0.279 0.000 1.336 196 C CA 0.920 59.795 59.018 -0.238 0.000 1.770 196 C CB -1.427 26.292 27.740 -0.035 0.000 1.929 196 C HN 0.887 nan 8.230 nan 0.000 0.509 197 S N 0.551 116.059 115.700 -0.320 0.000 2.423 197 S HA -0.112 4.358 4.470 0.000 0.000 0.231 197 S C 1.902 176.284 174.600 -0.363 0.000 1.014 197 S CA 1.908 59.926 58.200 -0.303 0.000 0.965 197 S CB -0.215 62.785 63.200 -0.334 0.000 0.785 197 S HN 0.920 nan 8.310 nan 0.000 0.495 198 T N -1.721 112.496 114.554 -0.561 0.000 3.571 198 T HA 0.084 4.435 4.350 0.000 0.000 0.217 198 T C 1.846 176.182 174.700 -0.607 0.000 0.925 198 T CA 0.802 62.419 62.100 -0.806 0.000 1.376 198 T CB -1.084 66.826 68.868 -1.596 0.000 1.375 198 T HN 0.083 nan 8.240 nan 0.000 0.404 199 T N 1.695 115.856 114.554 -0.654 0.000 2.720 199 T HA 0.059 4.409 4.350 0.000 0.000 0.268 199 T C 2.178 176.758 174.700 -0.200 0.000 1.037 199 T CA 1.561 63.519 62.100 -0.237 0.000 1.144 199 T CB -1.175 67.579 68.868 -0.191 0.000 0.864 199 T HN 0.617 nan 8.240 nan 0.000 0.444 200 G N 0.688 109.239 108.800 -0.415 0.000 2.459 200 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 200 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 200 G C 1.868 176.739 174.900 -0.049 0.000 1.183 200 G CA 1.319 46.344 45.100 -0.126 0.000 0.776 200 G HN 0.526 nan 8.290 nan 0.000 0.552 201 S N 0.142 115.781 115.700 -0.101 0.000 2.368 201 S HA -0.110 4.360 4.470 0.000 0.000 0.225 201 S C 2.671 177.259 174.600 -0.019 0.000 1.030 201 S CA 1.925 60.096 58.200 -0.049 0.000 0.999 201 S CB -0.410 62.752 63.200 -0.063 0.000 0.844 201 S HN 0.307 nan 8.310 nan 0.000 0.459 202 S N 1.374 117.070 115.700 -0.008 0.000 2.368 202 S HA 0.069 4.539 4.470 0.000 0.000 0.225 202 S C 1.774 176.418 174.600 0.073 0.000 1.030 202 S CA 1.227 59.454 58.200 0.045 0.000 0.999 202 S CB -0.422 62.861 63.200 0.138 0.000 0.844 202 S HN 0.468 nan 8.310 nan 0.000 0.459 203 L N 1.582 122.864 121.223 0.098 0.000 2.093 203 L HA -0.083 4.257 4.340 0.000 0.000 0.208 203 L C 2.056 178.997 176.870 0.119 0.000 1.085 203 L CA 0.801 55.730 54.840 0.148 0.000 0.755 203 L CB -0.645 41.516 42.059 0.169 0.000 0.904 203 L HN 0.259 nan 8.230 nan 0.000 0.435 204 N N 0.511 119.265 118.700 0.089 0.000 2.223 204 N HA -0.136 4.604 4.740 0.000 0.000 0.185 204 N C 1.823 177.385 175.510 0.088 0.000 1.016 204 N CA 1.400 54.509 53.050 0.098 0.000 0.863 204 N CB -0.178 38.353 38.487 0.073 0.000 0.983 204 N HN 0.294 nan 8.380 nan 0.000 0.429 205 A N 0.791 123.633 122.820 0.036 0.000 2.015 205 A HA 0.006 4.326 4.320 0.000 0.000 0.219 205 A C 2.243 179.799 177.584 -0.046 0.000 1.163 205 A CA 0.582 52.623 52.037 0.006 0.000 0.646 205 A CB -0.389 18.606 19.000 -0.009 0.000 0.806 205 A HN 0.190 nan 8.150 nan 0.000 0.448 206 I N -1.926 118.582 120.570 -0.103 0.000 2.233 206 I HA -0.208 3.962 4.170 0.000 0.000 0.243 206 I C 2.475 178.354 176.117 -0.397 0.000 1.093 206 I CA 1.611 62.743 61.300 -0.280 0.000 1.380 206 I CB -0.510 37.242 38.000 -0.413 0.000 1.067 206 I HN 0.555 nan 8.210 nan 0.000 0.413 207 Y N 2.325 122.300 120.300 -0.541 0.000 2.145 207 Y HA -0.219 4.331 4.550 -0.001 0.000 0.286 207 Y C 2.705 178.506 175.900 -0.165 0.000 1.145 207 Y CA 1.514 59.302 58.100 -0.521 0.000 1.148 207 Y CB -0.352 37.914 38.460 -0.325 0.000 0.981 207 Y HN -0.065 nan 8.280 nan 0.000 0.507 208 R N -1.038 119.300 120.500 -0.270 0.000 2.120 208 R HA -0.226 4.114 4.340 0.000 0.000 0.234 208 R C 2.106 178.257 176.300 -0.249 0.000 1.123 208 R CA 1.601 57.532 56.100 -0.282 0.000 0.975 208 R CB -0.900 29.385 30.300 -0.025 0.000 0.866 208 R HN 0.514 nan 8.270 nan 0.000 0.446 209 Y N 0.667 120.785 120.300 -0.303 0.000 2.070 209 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 209 Y C 1.845 177.544 175.900 -0.335 0.000 1.148 209 Y CA 1.538 59.443 58.100 -0.325 0.000 1.125 209 Y CB -0.738 37.459 38.460 -0.438 0.000 0.975 209 Y HN -0.025 nan 8.280 nan 0.000 0.492 210 Y N 0.402 120.498 120.300 -0.340 0.000 2.181 210 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 210 Y C 2.795 178.487 175.900 -0.345 0.000 1.146 210 Y CA 1.668 59.565 58.100 -0.339 0.000 1.164 210 Y CB -0.757 37.665 38.460 -0.063 0.000 0.982 210 Y HN 0.299 nan 8.280 nan 0.000 0.515 211 N N 0.962 119.486 118.700 -0.293 0.000 2.205 211 N HA -0.231 4.510 4.740 0.000 0.000 0.186 211 N C 1.602 176.984 175.510 -0.213 0.000 1.015 211 N CA 1.814 54.679 53.050 -0.308 0.000 0.862 211 N CB -0.017 38.119 38.487 -0.585 0.000 0.986 211 N HN 0.670 nan 8.380 nan 0.000 0.429 212 Q N -0.570 119.081 119.800 -0.250 0.000 2.339 212 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 212 Q C 1.955 177.827 176.000 -0.213 0.000 0.925 212 Q CA 0.374 56.063 55.803 -0.189 0.000 0.898 212 Q CB -0.237 28.406 28.738 -0.159 0.000 1.013 212 Q HN 0.033 nan 8.270 nan 0.000 0.504 213 V N 1.542 121.250 119.914 -0.343 0.000 2.759 213 V HA -0.040 4.080 4.120 0.000 0.000 0.256 213 V C 1.357 177.352 176.094 -0.165 0.000 1.080 213 V CA 1.923 64.022 62.300 -0.335 0.000 1.101 213 V CB -0.559 30.899 31.823 -0.609 0.000 0.698 213 V HN 0.773 nan 8.190 nan 0.000 0.477 214 G N 0.452 109.176 108.800 -0.127 0.000 2.147 214 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 214 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 214 G C 0.132 175.018 174.900 -0.023 0.000 1.005 214 G CA 0.431 45.495 45.100 -0.061 0.000 0.713 214 G HN 0.575 nan 8.290 nan 0.000 0.515 215 R N -0.631 119.871 120.500 0.003 0.000 2.707 215 R HA 0.499 4.839 4.340 0.000 0.000 0.272 215 R C 0.105 176.472 176.300 0.112 0.000 1.011 215 R CA -0.901 55.229 56.100 0.051 0.000 0.893 215 R CB 1.524 31.860 30.300 0.059 0.000 1.233 215 R HN 0.350 nan 8.270 nan 0.000 0.464 216 K N 1.652 122.086 120.400 0.057 0.000 2.154 216 K HA 0.386 4.706 4.320 0.000 0.000 0.264 216 K C -2.200 174.392 176.600 -0.013 0.000 1.008 216 K CA -1.475 54.801 56.287 -0.017 0.000 0.937 216 K CB 0.611 33.084 32.500 -0.046 0.000 1.002 216 K HN 0.228 nan 8.250 nan 0.000 0.469 217 P HA -0.030 nan 4.420 nan 0.000 0.272 217 P C 0.015 177.340 177.300 0.042 0.000 1.223 217 P CA -0.164 62.870 63.100 -0.108 0.000 0.784 217 P CB 0.680 32.203 31.700 -0.296 0.000 0.923 218 T N -1.485 113.146 114.554 0.127 0.000 3.223 218 T HA 0.436 4.786 4.350 0.000 0.000 0.259 218 T C 0.627 175.339 174.700 0.020 0.000 1.015 218 T CA -0.341 61.798 62.100 0.064 0.000 0.908 218 T CB -0.829 68.086 68.868 0.079 0.000 1.054 218 T HN 0.540 nan 8.240 nan 0.000 0.567 219 M N -1.264 118.335 119.600 -0.002 0.000 2.578 219 M HA 0.535 5.015 4.480 0.000 0.000 0.276 219 M C -1.242 174.985 176.300 -0.122 0.000 1.245 219 M CA -1.163 54.082 55.300 -0.093 0.000 0.871 219 M CB 2.206 34.697 32.600 -0.182 0.000 1.722 219 M HN -0.207 nan 8.290 nan 0.000 0.473 220 K N 1.364 121.685 120.400 -0.132 0.000 2.349 220 K HA 0.281 4.601 4.320 0.000 0.000 0.288 220 K C -1.836 174.700 176.600 -0.108 0.000 1.058 220 K CA 0.025 56.264 56.287 -0.079 0.000 0.953 220 K CB 0.587 33.058 32.500 -0.048 0.000 0.997 220 K HN 0.680 nan 8.250 nan 0.000 0.477 221 W N 2.060 123.345 121.300 -0.026 0.000 2.516 221 W HA 0.287 4.948 4.660 0.002 0.000 0.343 221 W C 0.071 176.731 176.519 0.236 0.000 1.094 221 W CA 0.092 57.499 57.345 0.103 0.000 1.250 221 W CB 1.745 31.209 29.460 0.007 0.000 1.308 221 W HN 0.739 nan 8.180 nan 0.000 0.588 222 S N 0.475 116.641 115.700 0.778 0.000 2.611 222 S HA 0.739 5.209 4.470 0.000 0.000 0.268 222 S C -1.151 173.845 174.600 0.659 0.000 1.156 222 S CA -0.907 57.723 58.200 0.717 0.000 0.817 222 S CB 1.896 65.422 63.200 0.544 0.000 1.122 222 S HN 0.458 nan 8.310 nan 0.000 0.466 223 T N 0.327 115.061 114.554 0.299 0.000 2.923 223 T HA 0.613 4.963 4.350 0.000 0.000 0.311 223 T C -1.708 172.861 174.700 -0.218 0.000 1.183 223 T CA -0.673 61.395 62.100 -0.053 0.000 1.020 223 T CB 0.942 69.534 68.868 -0.461 0.000 1.165 223 T HN 0.669 nan 8.240 nan 0.000 0.482 224 I N 5.087 125.500 120.570 -0.260 0.000 2.377 224 I HA 0.262 4.432 4.170 0.000 0.000 0.282 224 I C 1.080 177.292 176.117 0.158 0.000 1.091 224 I CA -0.552 60.628 61.300 -0.200 0.000 1.207 224 I CB 0.982 38.659 38.000 -0.538 0.000 1.429 224 I HN 0.713 nan 8.210 nan 0.000 0.491 225 D N 6.105 126.597 120.400 0.153 0.000 2.347 225 D HA -0.054 4.587 4.640 0.000 0.000 0.215 225 D C 0.603 177.158 176.300 0.425 0.000 0.976 225 D CA 0.234 54.393 54.000 0.264 0.000 0.884 225 D CB 0.522 41.391 40.800 0.116 0.000 0.915 225 D HN 0.563 nan 8.370 nan 0.000 0.526 226 R N -1.079 119.691 120.500 0.450 0.000 2.753 226 R HA 0.324 4.665 4.340 0.000 0.000 0.272 226 R C -1.765 174.874 176.300 0.565 0.000 1.034 226 R CA -1.027 55.324 56.100 0.418 0.000 0.869 226 R CB 0.223 30.686 30.300 0.270 0.000 1.264 226 R HN 0.147 nan 8.270 nan 0.000 0.481 227 W N 0.604 122.034 121.300 0.216 0.000 0.818 227 W HA 0.237 4.897 4.660 0.000 0.000 0.322 227 W C -2.680 173.959 176.519 0.201 0.000 0.895 227 W CA -1.505 55.961 57.345 0.202 0.000 1.174 227 W CB -0.218 29.373 29.460 0.218 0.000 1.212 227 W HN 0.509 nan 8.180 nan 0.000 0.497 228 P HA -0.123 nan 4.420 nan 0.000 0.222 228 P C 1.190 178.544 177.300 0.090 0.000 1.147 228 P CA 2.162 65.272 63.100 0.017 0.000 0.790 228 P CB 0.050 31.747 31.700 -0.004 0.000 0.780 229 T N -4.979 109.674 114.554 0.165 0.000 3.296 229 T HA 0.077 4.428 4.350 0.000 0.000 0.285 229 T C 0.485 175.316 174.700 0.217 0.000 1.014 229 T CA -0.562 61.628 62.100 0.151 0.000 0.920 229 T CB -1.111 67.810 68.868 0.088 0.000 1.143 229 T HN 0.084 nan 8.240 nan 0.000 0.522 230 H N 2.497 121.710 119.070 0.238 0.000 3.046 230 H HA 0.025 4.581 4.556 0.000 0.000 0.303 230 H C 1.564 176.969 175.328 0.129 0.000 1.002 230 H CA 0.935 57.103 56.048 0.201 0.000 1.460 230 H CB 0.739 30.651 29.762 0.250 0.000 1.493 230 H HN 0.725 nan 8.280 nan 0.000 0.559 231 H N 3.522 122.505 119.070 -0.146 0.000 2.426 231 H HA -0.156 4.400 4.556 0.000 0.000 0.298 231 H C 1.626 177.015 175.328 0.102 0.000 1.107 231 H CA 1.873 57.901 56.048 -0.033 0.000 1.298 231 H CB -0.100 29.595 29.762 -0.110 0.000 1.377 231 H HN 0.542 nan 8.280 nan 0.000 0.519 232 L N -0.555 120.509 121.223 -0.266 0.000 2.240 232 L HA -0.020 4.320 4.340 0.000 0.000 0.211 232 L C 2.368 179.330 176.870 0.152 0.000 1.106 232 L CA 0.529 55.366 54.840 -0.004 0.000 0.793 232 L CB -0.204 41.835 42.059 -0.034 0.000 0.927 232 L HN 0.302 nan 8.230 nan 0.000 0.446 233 L N -0.027 121.373 121.223 0.295 0.000 2.027 233 L HA -0.167 4.174 4.340 0.000 0.000 0.206 233 L C 2.373 179.419 176.870 0.293 0.000 1.074 233 L CA 1.698 56.743 54.840 0.342 0.000 0.745 233 L CB -0.321 42.049 42.059 0.518 0.000 0.898 233 L HN 0.026 nan 8.230 nan 0.000 0.433 234 I N -0.168 120.564 120.570 0.270 0.000 2.179 234 I HA -0.309 3.862 4.170 0.000 0.000 0.242 234 I C 2.583 178.802 176.117 0.171 0.000 1.088 234 I CA 1.577 63.013 61.300 0.227 0.000 1.357 234 I CB -1.517 36.570 38.000 0.146 0.000 1.051 234 I HN 0.556 nan 8.210 nan 0.000 0.409 235 Q N 0.062 119.938 119.800 0.127 0.000 2.124 235 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 235 Q C 2.601 178.611 176.000 0.017 0.000 0.977 235 Q CA 2.089 57.941 55.803 0.082 0.000 0.850 235 Q CB 0.030 28.824 28.738 0.094 0.000 0.901 235 Q HN 0.512 nan 8.270 nan 0.000 0.429 236 C N -0.179 119.092 119.300 -0.048 0.000 2.413 236 C HA -0.137 4.323 4.460 0.000 0.000 0.276 236 C C 2.300 177.037 174.990 -0.421 0.000 1.236 236 C CA 0.696 59.538 59.018 -0.293 0.000 1.735 236 C CB -1.246 26.273 27.740 -0.369 0.000 2.031 236 C HN 0.571 nan 8.230 nan 0.000 0.474 237 F N 1.279 121.140 119.950 -0.149 0.000 2.102 237 F HA -0.132 4.396 4.527 0.000 0.000 0.298 237 F C 2.576 178.364 175.800 -0.018 0.000 1.105 237 F CA 1.353 59.304 58.000 -0.082 0.000 1.239 237 F CB -0.536 38.471 39.000 0.011 0.000 0.991 237 F HN 0.166 nan 8.300 nan 0.000 0.474 238 A N 0.025 122.956 122.820 0.185 0.000 1.883 238 A HA -0.222 4.098 4.320 0.000 0.000 0.217 238 A C 1.890 179.529 177.584 0.092 0.000 1.186 238 A CA 2.155 54.261 52.037 0.114 0.000 0.624 238 A CB -0.857 18.185 19.000 0.070 0.000 0.822 238 A HN 0.277 nan 8.150 nan 0.000 0.444 239 D N -0.806 119.633 120.400 0.066 0.000 2.104 239 D HA -0.145 4.495 4.640 0.000 0.000 0.194 239 D C 1.711 178.123 176.300 0.186 0.000 0.994 239 D CA 1.532 55.588 54.000 0.093 0.000 0.830 239 D CB -0.635 40.209 40.800 0.073 0.000 0.959 239 D HN 0.752 nan 8.370 nan 0.000 0.452 240 H N -0.247 118.846 119.070 0.038 0.000 2.423 240 H HA 0.027 4.584 4.556 0.000 0.000 0.297 240 H C 2.228 177.592 175.328 0.060 0.000 1.075 240 H CA 0.222 56.291 56.048 0.035 0.000 1.342 240 H CB 0.298 30.065 29.762 0.009 0.000 1.395 240 H HN 0.134 nan 8.280 nan 0.000 0.530 241 I N 0.649 121.336 120.570 0.194 0.000 2.286 241 I HA -0.242 3.928 4.170 0.000 0.000 0.245 241 I C 2.079 178.247 176.117 0.084 0.000 1.104 241 I CA 0.808 62.173 61.300 0.110 0.000 1.397 241 I CB -0.080 37.956 38.000 0.060 0.000 1.072 241 I HN 0.221 nan 8.210 nan 0.000 0.417 242 L N 0.505 121.773 121.223 0.076 0.000 2.083 242 L HA -0.222 4.119 4.340 0.000 0.000 0.209 242 L C 2.546 179.440 176.870 0.041 0.000 1.083 242 L CA 1.502 56.370 54.840 0.047 0.000 0.752 242 L CB -0.554 41.528 42.059 0.038 0.000 0.899 242 L HN 0.179 nan 8.230 nan 0.000 0.433 243 K N -0.421 120.012 120.400 0.054 0.000 2.057 243 K HA -0.162 4.158 4.320 0.000 0.000 0.207 243 K C 2.122 178.747 176.600 0.041 0.000 1.049 243 K CA 1.074 57.365 56.287 0.007 0.000 0.931 243 K CB -0.021 32.502 32.500 0.038 0.000 0.714 243 K HN 0.169 nan 8.250 nan 0.000 0.440 244 E N 1.024 121.329 120.200 0.176 0.000 2.106 244 E HA -0.113 4.237 4.350 0.000 0.000 0.192 244 E C 2.079 178.915 176.600 0.394 0.000 0.984 244 E CA 0.806 57.397 56.400 0.318 0.000 0.806 244 E CB -0.172 29.681 29.700 0.254 0.000 0.750 244 E HN 0.276 nan 8.360 nan 0.000 0.458 245 L N 1.117 122.496 121.223 0.261 0.000 2.042 245 L HA -0.213 4.127 4.340 0.000 0.000 0.210 245 L C 1.888 178.911 176.870 0.255 0.000 1.076 245 L CA 1.197 56.175 54.840 0.229 0.000 0.749 245 L CB -0.317 41.755 42.059 0.022 0.000 0.893 245 L HN 0.000 nan 8.230 nan 0.000 0.432 246 D N -1.310 119.141 120.400 0.085 0.000 2.264 246 D HA -0.154 4.487 4.640 0.000 0.000 0.208 246 D C 1.971 178.260 176.300 -0.018 0.000 0.966 246 D CA 0.927 54.920 54.000 -0.010 0.000 0.864 246 D CB -0.105 40.621 40.800 -0.124 0.000 0.933 246 D HN 0.363 nan 8.370 nan 0.000 0.499 247 H N -1.084 118.055 119.070 0.115 0.000 2.555 247 H HA 0.045 4.602 4.556 0.000 0.000 0.269 247 H C 0.291 175.589 175.328 -0.050 0.000 0.988 247 H CA 0.154 56.200 56.048 -0.002 0.000 1.178 247 H CB -0.065 29.643 29.762 -0.089 0.000 1.373 247 H HN 0.123 nan 8.280 nan 0.000 0.588 248 F N 1.106 121.105 119.950 0.082 0.000 2.371 248 F HA 0.266 4.793 4.527 0.000 0.000 0.329 248 F C -1.602 174.214 175.800 0.028 0.000 1.107 248 F CA -2.611 55.417 58.000 0.046 0.000 1.137 248 F CB 0.328 39.345 39.000 0.027 0.000 1.214 248 F HN -0.153 nan 8.300 nan 0.000 0.536 249 P HA -0.036 nan 4.420 nan 0.000 0.262 249 P C 0.710 178.081 177.300 0.118 0.000 1.199 249 P CA 0.070 63.242 63.100 0.119 0.000 0.763 249 P CB 0.508 32.264 31.700 0.093 0.000 0.790 250 L N 5.169 126.440 121.223 0.080 0.000 2.151 250 L HA -0.246 4.095 4.340 0.000 0.000 0.215 250 L C 1.914 178.810 176.870 0.044 0.000 1.084 250 L CA 1.912 56.786 54.840 0.057 0.000 0.764 250 L CB -0.848 41.233 42.059 0.036 0.000 0.891 250 L HN 0.448 nan 8.230 nan 0.000 0.435 251 E N 0.151 120.378 120.200 0.044 0.000 2.347 251 E HA -0.215 4.135 4.350 0.000 0.000 0.196 251 E C 1.175 177.794 176.600 0.031 0.000 1.008 251 E CA 1.281 57.701 56.400 0.032 0.000 0.852 251 E CB -0.266 29.452 29.700 0.029 0.000 0.783 251 E HN 0.741 nan 8.360 nan 0.000 0.505 252 K N 0.558 120.987 120.400 0.048 0.000 2.447 252 K HA 0.281 4.601 4.320 0.000 0.000 0.205 252 K C 1.830 178.425 176.600 -0.008 0.000 1.059 252 K CA -0.510 55.798 56.287 0.034 0.000 1.065 252 K CB 0.513 33.053 32.500 0.066 0.000 0.885 252 K HN -0.134 nan 8.250 nan 0.000 0.545 253 R N 2.141 122.638 120.500 -0.005 0.000 2.083 253 R HA -0.134 4.207 4.340 0.000 0.000 0.237 253 R C 1.889 178.113 176.300 -0.126 0.000 1.137 253 R CA 2.380 58.429 56.100 -0.085 0.000 0.951 253 R CB -0.199 30.091 30.300 -0.017 0.000 0.851 253 R HN 0.352 nan 8.270 nan 0.000 0.434 254 S N -0.462 115.201 115.700 -0.063 0.000 2.515 254 S HA -0.090 4.380 4.470 0.000 0.000 0.231 254 S C 1.595 176.160 174.600 -0.058 0.000 0.987 254 S CA 0.926 59.095 58.200 -0.051 0.000 0.936 254 S CB 0.158 63.345 63.200 -0.021 0.000 0.766 254 S HN 0.468 nan 8.310 nan 0.000 0.528 255 E N 1.039 121.197 120.200 -0.070 0.000 2.400 255 E HA 0.094 4.444 4.350 0.000 0.000 0.195 255 E C -0.405 176.135 176.600 -0.100 0.000 1.012 255 E CA -0.080 56.284 56.400 -0.061 0.000 0.875 255 E CB 0.321 30.001 29.700 -0.033 0.000 0.859 255 E HN 0.359 nan 8.360 nan 0.000 0.498 256 V N 2.349 122.147 119.914 -0.194 0.000 2.493 256 V HA -0.044 4.076 4.120 0.000 0.000 0.292 256 V C 0.274 176.256 176.094 -0.187 0.000 1.016 256 V CA 0.195 62.313 62.300 -0.302 0.000 1.097 256 V CB 1.071 32.482 31.823 -0.685 0.000 0.947 256 V HN -0.032 nan 8.190 nan 0.000 0.479 257 V N 7.220 127.056 119.914 -0.129 0.000 2.432 257 V HA 0.344 4.465 4.120 0.000 0.000 0.275 257 V C 0.249 176.294 176.094 -0.082 0.000 1.043 257 V CA -0.360 61.899 62.300 -0.070 0.000 0.925 257 V CB 1.430 33.228 31.823 -0.043 0.000 0.985 257 V HN 0.629 nan 8.190 nan 0.000 0.466 258 I N 6.356 126.894 120.570 -0.054 0.000 2.322 258 I HA 0.266 4.437 4.170 0.000 0.000 0.292 258 I C -0.219 175.817 176.117 -0.135 0.000 1.060 258 I CA -0.051 61.161 61.300 -0.146 0.000 1.309 258 I CB 0.639 38.535 38.000 -0.173 0.000 1.415 258 I HN 0.358 nan 8.210 nan 0.000 0.492 259 L N 7.352 128.461 121.223 -0.191 0.000 2.264 259 L HA 0.369 4.710 4.340 0.000 0.000 0.287 259 L C -0.591 176.137 176.870 -0.236 0.000 1.039 259 L CA -0.517 54.248 54.840 -0.126 0.000 0.829 259 L CB 0.449 42.461 42.059 -0.078 0.000 1.211 259 L HN 0.432 nan 8.230 nan 0.000 0.427 260 F N 1.854 121.729 119.950 -0.124 0.000 2.466 260 F HA 0.073 4.600 4.527 0.000 0.000 0.363 260 F C 1.049 176.682 175.800 -0.278 0.000 1.109 260 F CA 0.248 58.116 58.000 -0.220 0.000 1.161 260 F CB 1.046 39.878 39.000 -0.280 0.000 1.117 260 F HN 0.328 nan 8.300 nan 0.000 0.539 261 S N 3.969 119.601 115.700 -0.113 0.000 2.466 261 S HA 0.737 5.207 4.470 0.000 0.000 0.313 261 S C -0.135 174.363 174.600 -0.170 0.000 1.078 261 S CA -0.632 57.495 58.200 -0.121 0.000 1.115 261 S CB -0.232 62.959 63.200 -0.015 0.000 1.006 261 S HN 0.685 nan 8.310 nan 0.000 0.487 262 A N 4.113 126.788 122.820 -0.240 0.000 2.295 262 A HA 0.514 4.834 4.320 0.000 0.000 0.318 262 A C -0.016 177.682 177.584 0.189 0.000 1.134 262 A CA -0.630 51.320 52.037 -0.145 0.000 0.827 262 A CB 0.324 19.190 19.000 -0.223 0.000 1.136 262 A HN 0.911 nan 8.150 nan 0.000 0.493 263 H N 1.190 120.380 119.070 0.200 0.000 2.886 263 H HA 0.185 4.741 4.556 0.000 0.000 0.329 263 H C 0.726 176.408 175.328 0.590 0.000 1.044 263 H CA 1.090 57.382 56.048 0.407 0.000 1.456 263 H CB 0.973 30.995 29.762 0.434 0.000 1.464 263 H HN 0.685 nan 8.280 nan 0.000 0.573 264 S N 3.517 119.614 115.700 0.661 0.000 2.634 264 S HA 0.459 4.929 4.470 0.000 0.000 0.261 264 S C -0.209 174.773 174.600 0.636 0.000 1.271 264 S CA -0.692 57.920 58.200 0.687 0.000 0.985 264 S CB 0.401 63.975 63.200 0.622 0.000 0.968 264 S HN 0.574 nan 8.310 nan 0.000 0.568 265 L N 1.999 123.367 121.223 0.241 0.000 2.409 265 L HA 0.478 4.819 4.340 0.000 0.000 0.262 265 L C -2.538 173.906 176.870 -0.710 0.000 0.992 265 L CA -2.465 52.200 54.840 -0.292 0.000 0.817 265 L CB 2.508 44.386 42.059 -0.301 0.000 1.350 265 L HN 0.493 nan 8.230 nan 0.000 0.411 266 P HA 0.103 nan 4.420 nan 0.000 0.268 266 P C 0.508 177.463 177.300 -0.574 0.000 1.205 266 P CA -0.308 61.972 63.100 -1.367 0.000 0.771 266 P CB 0.480 31.524 31.700 -1.093 0.000 0.858 267 M N 1.659 121.050 119.600 -0.348 0.000 2.446 267 M HA -0.107 4.373 4.480 0.000 0.000 0.263 267 M C 1.723 177.917 176.300 -0.177 0.000 1.066 267 M CA 1.594 56.776 55.300 -0.197 0.000 1.087 267 M CB -1.723 30.817 32.600 -0.100 0.000 1.406 267 M HN 0.401 nan 8.290 nan 0.000 0.459 268 S N -0.626 114.951 115.700 -0.204 0.000 2.423 268 S HA -0.049 4.421 4.470 0.000 0.000 0.231 268 S C 1.906 176.414 174.600 -0.154 0.000 1.014 268 S CA 1.031 59.141 58.200 -0.151 0.000 0.965 268 S CB -0.710 62.406 63.200 -0.140 0.000 0.785 268 S HN 0.286 nan 8.310 nan 0.000 0.495 269 V N 1.284 121.070 119.914 -0.213 0.000 2.379 269 V HA -0.021 4.100 4.120 0.000 0.000 0.243 269 V C 2.644 178.654 176.094 -0.142 0.000 1.035 269 V CA 1.157 63.346 62.300 -0.184 0.000 1.035 269 V CB -0.598 31.075 31.823 -0.250 0.000 0.673 269 V HN 0.417 nan 8.190 nan 0.000 0.457 270 V N 0.907 120.724 119.914 -0.163 0.000 2.287 270 V HA -0.258 3.862 4.120 0.000 0.000 0.248 270 V C 2.217 178.262 176.094 -0.081 0.000 1.053 270 V CA 2.192 64.421 62.300 -0.117 0.000 1.027 270 V CB -0.869 30.863 31.823 -0.150 0.000 0.646 270 V HN 0.559 nan 8.190 nan 0.000 0.447 271 N N 0.452 119.101 118.700 -0.086 0.000 2.519 271 N HA -0.145 4.595 4.740 0.000 0.000 0.186 271 N C 1.799 177.281 175.510 -0.046 0.000 1.062 271 N CA 1.054 54.068 53.050 -0.059 0.000 0.910 271 N CB -0.380 38.073 38.487 -0.057 0.000 0.958 271 N HN 0.703 nan 8.380 nan 0.000 0.445 272 R N -0.439 120.031 120.500 -0.050 0.000 2.297 272 R HA 0.166 4.507 4.340 0.000 0.000 0.197 272 R C 0.783 177.071 176.300 -0.020 0.000 0.943 272 R CA 0.927 57.006 56.100 -0.035 0.000 1.038 272 R CB 0.130 30.406 30.300 -0.041 0.000 0.957 272 R HN -0.031 nan 8.270 nan 0.000 0.484 273 G N 1.086 109.875 108.800 -0.019 0.000 2.135 273 G HA2 -0.252 3.708 3.960 0.000 0.000 0.183 273 G HA3 -0.252 3.708 3.960 0.000 0.000 0.183 273 G C -0.767 174.144 174.900 0.018 0.000 1.004 273 G CA -0.104 44.996 45.100 -0.002 0.000 0.677 273 G HN 0.514 nan 8.290 nan 0.000 0.512 274 D N 0.208 120.616 120.400 0.013 0.000 2.488 274 D HA 0.389 5.029 4.640 0.000 0.000 0.238 274 D C -0.151 176.207 176.300 0.097 0.000 1.138 274 D CA -0.710 53.321 54.000 0.051 0.000 0.873 274 D CB 1.070 41.875 40.800 0.008 0.000 1.183 274 D HN 0.127 nan 8.370 nan 0.000 0.458 275 P HA -0.083 nan 4.420 nan 0.000 0.223 275 P C 0.751 178.167 177.300 0.192 0.000 1.151 275 P CA 0.544 63.745 63.100 0.167 0.000 0.787 275 P CB -0.001 31.830 31.700 0.219 0.000 0.788 276 Y N 2.105 122.451 120.300 0.077 0.000 2.040 276 Y HA -0.230 4.320 4.550 0.001 0.000 0.275 276 Y C -0.766 175.196 175.900 0.105 0.000 1.171 276 Y CA 2.585 60.725 58.100 0.067 0.000 1.123 276 Y CB -1.928 36.539 38.460 0.012 0.000 0.963 276 Y HN 0.065 nan 8.280 nan 0.000 0.493 277 P HA -0.237 nan 4.420 nan 0.000 0.216 277 P C 1.539 178.885 177.300 0.077 0.000 1.153 277 P CA 2.288 65.441 63.100 0.087 0.000 0.858 277 P CB -0.215 31.489 31.700 0.006 0.000 0.789 278 Q N 0.203 120.030 119.800 0.044 0.000 2.119 278 Q HA -0.189 4.151 4.340 0.000 0.000 0.201 278 Q C 1.898 177.893 176.000 -0.007 0.000 0.972 278 Q CA 1.699 57.519 55.803 0.029 0.000 0.847 278 Q CB -0.333 28.424 28.738 0.032 0.000 0.903 278 Q HN 0.386 nan 8.270 nan 0.000 0.433 279 E N -0.376 119.809 120.200 -0.025 0.000 2.107 279 E HA -0.090 4.260 4.350 0.000 0.000 0.191 279 E C 2.180 178.702 176.600 -0.131 0.000 0.982 279 E CA 1.084 57.454 56.400 -0.050 0.000 0.809 279 E CB 0.073 29.768 29.700 -0.008 0.000 0.756 279 E HN 0.146 nan 8.360 nan 0.000 0.459 280 V N 1.586 121.364 119.914 -0.227 0.000 2.343 280 V HA -0.240 3.880 4.120 0.000 0.000 0.247 280 V C 2.322 178.272 176.094 -0.240 0.000 1.051 280 V CA 1.861 63.982 62.300 -0.298 0.000 1.036 280 V CB -0.453 31.126 31.823 -0.407 0.000 0.654 280 V HN 0.193 nan 8.190 nan 0.000 0.451 281 S N 0.289 115.909 115.700 -0.133 0.000 2.382 281 S HA -0.176 4.294 4.470 0.000 0.000 0.228 281 S C 2.203 176.713 174.600 -0.150 0.000 1.027 281 S CA 1.385 59.513 58.200 -0.120 0.000 0.991 281 S CB -0.466 62.730 63.200 -0.007 0.000 0.823 281 S HN 0.666 nan 8.310 nan 0.000 0.469 282 A N 1.384 124.136 122.820 -0.113 0.000 1.930 282 A HA -0.094 4.227 4.320 0.000 0.000 0.217 282 A C 2.324 179.822 177.584 -0.143 0.000 1.175 282 A CA 1.931 53.911 52.037 -0.095 0.000 0.627 282 A CB -1.278 17.693 19.000 -0.048 0.000 0.815 282 A HN 0.474 nan 8.150 nan 0.000 0.443 283 T N -0.218 114.226 114.554 -0.183 0.000 2.708 283 T HA -0.137 4.214 4.350 0.000 0.000 0.266 283 T C 1.880 176.367 174.700 -0.354 0.000 1.037 283 T CA 1.638 63.610 62.100 -0.212 0.000 1.146 283 T CB -0.516 68.205 68.868 -0.245 0.000 0.865 283 T HN 0.146 nan 8.240 nan 0.000 0.435 284 V N 1.315 120.914 119.914 -0.525 0.000 2.332 284 V HA -0.215 3.906 4.120 0.000 0.000 0.248 284 V C 2.685 178.364 176.094 -0.691 0.000 1.055 284 V CA 1.830 63.585 62.300 -0.909 0.000 1.038 284 V CB -0.683 30.536 31.823 -1.007 0.000 0.651 284 V HN 0.359 nan 8.190 nan 0.000 0.450 285 Q N 0.090 119.654 119.800 -0.393 0.000 2.084 285 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 285 Q C 2.217 178.079 176.000 -0.230 0.000 0.978 285 Q CA 1.786 57.442 55.803 -0.245 0.000 0.844 285 Q CB -0.218 28.466 28.738 -0.090 0.000 0.898 285 Q HN 0.561 nan 8.270 nan 0.000 0.426 286 K N -1.008 119.278 120.400 -0.190 0.000 2.097 286 K HA -0.073 4.248 4.320 0.000 0.000 0.205 286 K C 1.989 178.494 176.600 -0.158 0.000 1.050 286 K CA 1.269 57.478 56.287 -0.130 0.000 0.938 286 K CB -0.065 32.399 32.500 -0.060 0.000 0.718 286 K HN 0.070 nan 8.250 nan 0.000 0.442 287 V N 1.470 121.263 119.914 -0.201 0.000 2.343 287 V HA -0.267 3.853 4.120 0.000 0.000 0.247 287 V C 2.316 178.282 176.094 -0.214 0.000 1.051 287 V CA 1.494 63.710 62.300 -0.139 0.000 1.036 287 V CB -0.311 31.452 31.823 -0.101 0.000 0.654 287 V HN 0.340 nan 8.190 nan 0.000 0.451 288 M N -0.552 118.811 119.600 -0.395 0.000 2.175 288 M HA -0.123 4.357 4.480 0.000 0.000 0.264 288 M C 2.133 177.970 176.300 -0.771 0.000 1.063 288 M CA 1.444 56.405 55.300 -0.565 0.000 1.119 288 M CB -1.201 30.936 32.600 -0.772 0.000 1.377 288 M HN 0.467 nan 8.290 nan 0.000 0.415 289 E N -0.603 119.247 120.200 -0.584 0.000 2.106 289 E HA -0.186 4.164 4.350 0.000 0.000 0.192 289 E C 2.169 178.607 176.600 -0.270 0.000 0.984 289 E CA 0.777 56.897 56.400 -0.467 0.000 0.806 289 E CB -0.218 29.383 29.700 -0.166 0.000 0.750 289 E HN 0.449 nan 8.360 nan 0.000 0.458 290 R N 1.154 121.543 120.500 -0.185 0.000 2.081 290 R HA -0.099 4.241 4.340 0.000 0.000 0.235 290 R C 2.055 178.294 176.300 -0.101 0.000 1.131 290 R CA 1.002 57.044 56.100 -0.096 0.000 0.960 290 R CB -0.138 30.136 30.300 -0.044 0.000 0.856 290 R HN 0.149 nan 8.270 nan 0.000 0.436 291 L N 2.161 123.299 121.223 -0.143 0.000 2.610 291 L HA -0.003 4.337 4.340 0.000 0.000 0.232 291 L C 0.055 176.848 176.870 -0.129 0.000 1.149 291 L CA 0.541 55.317 54.840 -0.106 0.000 0.872 291 L CB -0.605 41.398 42.059 -0.092 0.000 0.992 291 L HN 0.410 nan 8.230 nan 0.000 0.447 292 E N -0.985 119.093 120.200 -0.204 0.000 2.202 292 E HA -0.336 4.014 4.350 0.000 0.000 0.214 292 E C -0.726 175.876 176.600 0.002 0.000 1.303 292 E CA 0.494 56.812 56.400 -0.136 0.000 0.714 292 E CB -2.576 27.129 29.700 0.008 0.000 1.130 292 E HN 0.528 nan 8.360 nan 0.000 0.356 293 Y N -3.382 116.941 120.300 0.038 0.000 3.108 293 Y HA -0.358 4.192 4.550 0.000 0.000 0.208 293 Y C 2.045 177.982 175.900 0.063 0.000 1.245 293 Y CA 0.583 58.729 58.100 0.077 0.000 1.171 293 Y CB -2.889 35.627 38.460 0.094 0.000 1.331 293 Y HN 0.738 nan 8.280 nan 0.000 0.534 294 C N -2.858 116.508 119.300 0.109 0.000 2.432 294 C HA 0.147 4.608 4.460 0.000 0.000 0.282 294 C C 1.039 176.071 174.990 0.070 0.000 1.388 294 C CA 0.614 59.676 59.018 0.073 0.000 1.777 294 C CB -0.835 26.921 27.740 0.026 0.000 1.882 294 C HN 0.652 nan 8.230 nan 0.000 0.520 295 N N -0.238 118.524 118.700 0.103 0.000 2.525 295 N HA 0.648 5.389 4.740 0.000 0.000 0.270 295 N C -3.167 172.453 175.510 0.184 0.000 1.321 295 N CA -0.983 52.118 53.050 0.084 0.000 0.797 295 N CB 1.320 39.814 38.487 0.011 0.000 1.529 295 N HN 0.002 nan 8.380 nan 0.000 0.491 296 P HA 0.324 nan 4.420 nan 0.000 0.279 296 P C -1.493 175.908 177.300 0.167 0.000 1.252 296 P CA -0.115 63.042 63.100 0.094 0.000 0.811 296 P CB 0.419 32.114 31.700 -0.008 0.000 1.035 297 Y N -1.887 118.459 120.300 0.077 0.000 2.670 297 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 297 Y C -1.092 174.862 175.900 0.091 0.000 1.185 297 Y CA -1.276 56.887 58.100 0.106 0.000 1.053 297 Y CB 1.235 39.856 38.460 0.268 0.000 1.298 297 Y HN 0.080 nan 8.280 nan 0.000 0.459 298 R N 1.406 122.036 120.500 0.216 0.000 2.643 298 R HA 0.467 4.807 4.340 0.000 0.000 0.269 298 R C -2.205 174.202 176.300 0.179 0.000 1.037 298 R CA -1.028 55.130 56.100 0.095 0.000 0.894 298 R CB 2.475 32.775 30.300 0.001 0.000 1.238 298 R HN 0.869 nan 8.270 nan 0.000 0.459 299 L N 3.450 124.703 121.223 0.050 0.000 2.255 299 L HA 0.470 4.810 4.340 0.000 0.000 0.289 299 L C -0.364 176.286 176.870 -0.367 0.000 1.046 299 L CA -0.458 54.281 54.840 -0.168 0.000 0.816 299 L CB 1.011 42.914 42.059 -0.260 0.000 1.197 299 L HN 0.457 nan 8.230 nan 0.000 0.427 300 V N 1.962 121.616 119.914 -0.434 0.000 3.177 300 V HA 0.780 4.901 4.120 0.000 0.000 0.319 300 V C -1.271 174.450 176.094 -0.622 0.000 1.125 300 V CA -0.807 61.267 62.300 -0.377 0.000 1.029 300 V CB 1.700 33.462 31.823 -0.101 0.000 1.119 300 V HN 0.766 nan 8.190 nan 0.000 0.452 301 W N 0.755 122.095 121.300 0.067 0.000 2.839 301 W HA 0.755 5.416 4.660 0.001 0.000 0.334 301 W C -0.223 176.336 176.519 0.067 0.000 1.064 301 W CA -0.424 56.977 57.345 0.094 0.000 1.236 301 W CB 1.439 30.989 29.460 0.151 0.000 1.405 301 W HN 0.928 nan 8.180 nan 0.000 0.478 302 Q N 0.059 120.003 119.800 0.240 0.000 2.385 302 Q HA 0.716 5.056 4.340 0.000 0.000 0.262 302 Q C 0.291 176.267 176.000 -0.041 0.000 1.050 302 Q CA -0.606 55.282 55.803 0.141 0.000 0.903 302 Q CB 1.635 30.491 28.738 0.197 0.000 1.325 302 Q HN 0.492 nan 8.270 nan 0.000 0.485 303 S N -1.290 114.373 115.700 -0.061 0.000 3.490 303 S HA -0.214 4.256 4.470 0.000 0.000 0.301 303 S C 0.014 174.428 174.600 -0.309 0.000 1.233 303 S CA 1.363 59.443 58.200 -0.199 0.000 0.914 303 S CB -1.791 61.140 63.200 -0.447 0.000 1.047 303 S HN 0.746 nan 8.310 nan 0.000 0.602 304 K N 1.369 121.504 120.400 -0.442 0.000 2.485 304 K HA 0.329 4.649 4.320 0.000 0.000 0.277 304 K C -0.005 176.075 176.600 -0.866 0.000 0.990 304 K CA 0.378 55.969 56.287 -1.161 0.000 0.994 304 K CB 0.688 32.639 32.500 -0.916 0.000 0.906 304 K HN 0.318 nan 8.250 nan 0.000 0.488 305 V N 2.813 122.105 119.914 -1.037 0.000 2.686 305 V HA 0.779 4.899 4.120 0.000 0.000 0.306 305 V C -0.337 175.715 176.094 -0.070 0.000 1.065 305 V CA 0.741 62.875 62.300 -0.277 0.000 0.894 305 V CB 0.791 32.657 31.823 0.071 0.000 1.004 305 V HN 1.265 nan 8.190 nan 0.000 0.424 306 G N 6.149 114.939 108.800 -0.017 0.000 2.592 306 G HA2 -0.006 3.954 3.960 0.000 0.000 0.684 306 G HA3 -0.006 3.954 3.960 0.000 0.000 0.684 306 G C -2.143 172.791 174.900 0.057 0.000 1.291 306 G CA -0.064 45.085 45.100 0.081 0.000 0.891 306 G HN 0.943 nan 8.290 nan 0.000 0.544 307 P HA 0.217 nan 4.420 nan 0.000 0.257 307 P C 0.836 178.212 177.300 0.128 0.000 1.241 307 P CA 0.173 63.320 63.100 0.079 0.000 0.816 307 P CB 0.236 31.970 31.700 0.056 0.000 1.150 308 M N 1.060 120.788 119.600 0.213 0.000 2.226 308 M HA 0.253 4.734 4.480 0.000 0.000 0.324 308 M C -2.224 174.280 176.300 0.339 0.000 1.112 308 M CA -1.806 53.633 55.300 0.232 0.000 1.176 308 M CB -0.692 32.043 32.600 0.225 0.000 1.430 308 M HN -0.228 nan 8.290 nan 0.000 0.462 309 P HA 0.112 nan 4.420 nan 0.000 0.271 309 P C -1.336 176.148 177.300 0.307 0.000 1.216 309 P CA 0.163 63.392 63.100 0.214 0.000 0.771 309 P CB 0.408 32.162 31.700 0.089 0.000 0.864 310 W N 2.113 123.403 121.300 -0.015 0.000 2.902 310 W HA 0.451 5.111 4.660 0.001 0.000 0.346 310 W C -0.626 175.846 176.519 -0.078 0.000 1.139 310 W CA -0.762 56.563 57.345 -0.034 0.000 1.139 310 W CB 0.601 30.063 29.460 0.004 0.000 1.439 310 W HN 0.132 nan 8.180 nan 0.000 0.558 311 L N 2.633 123.900 121.223 0.073 0.000 2.477 311 L HA 0.546 4.886 4.340 0.000 0.000 0.272 311 L C 0.299 177.098 176.870 -0.119 0.000 1.157 311 L CA 0.776 55.505 54.840 -0.186 0.000 0.889 311 L CB -0.584 41.132 42.059 -0.573 0.000 1.158 311 L HN 0.449 nan 8.230 nan 0.000 0.473 312 G N 5.147 113.939 108.800 -0.013 0.000 3.016 312 G HA2 0.662 4.622 3.960 0.000 0.000 0.270 312 G HA3 0.662 4.622 3.960 0.000 0.000 0.270 312 G C -2.795 172.285 174.900 0.299 0.000 1.352 312 G CA -1.023 44.181 45.100 0.173 0.000 1.060 312 G HN 0.605 nan 8.290 nan 0.000 0.538 313 P HA 0.131 nan 4.420 nan 0.000 0.272 313 P C -0.695 176.753 177.300 0.246 0.000 1.223 313 P CA -0.031 63.194 63.100 0.208 0.000 0.784 313 P CB 0.953 32.732 31.700 0.132 0.000 0.923 314 Q N 0.140 120.019 119.800 0.133 0.000 2.340 314 Q HA 0.112 4.452 4.340 0.000 0.000 0.249 314 Q C 1.375 177.379 176.000 0.007 0.000 0.957 314 Q CA -0.060 55.798 55.803 0.091 0.000 0.882 314 Q CB 0.328 29.080 28.738 0.024 0.000 1.235 314 Q HN 0.426 nan 8.270 nan 0.000 0.439 315 T N 1.441 115.982 114.554 -0.023 0.000 2.746 315 T HA -0.180 4.170 4.350 0.000 0.000 0.267 315 T C 1.169 175.653 174.700 -0.360 0.000 1.039 315 T CA 1.748 63.768 62.100 -0.134 0.000 1.142 315 T CB -0.233 68.602 68.868 -0.055 0.000 0.866 315 T HN 0.760 nan 8.240 nan 0.000 0.444 316 D N 1.898 121.959 120.400 -0.565 0.000 2.097 316 D HA -0.149 4.491 4.640 0.000 0.000 0.195 316 D C 1.860 177.979 176.300 -0.302 0.000 0.989 316 D CA 1.257 54.839 54.000 -0.698 0.000 0.827 316 D CB -0.717 39.726 40.800 -0.596 0.000 0.966 316 D HN 0.442 nan 8.370 nan 0.000 0.456 317 E N 0.400 120.498 120.200 -0.170 0.000 2.085 317 E HA -0.127 4.223 4.350 0.000 0.000 0.194 317 E C 2.246 178.798 176.600 -0.080 0.000 0.994 317 E CA 1.376 57.722 56.400 -0.089 0.000 0.801 317 E CB -0.103 29.573 29.700 -0.041 0.000 0.743 317 E HN 0.225 nan 8.360 nan 0.000 0.453 318 S N 0.892 116.541 115.700 -0.085 0.000 2.368 318 S HA -0.127 4.343 4.470 0.000 0.000 0.225 318 S C 2.062 176.617 174.600 -0.075 0.000 1.030 318 S CA 0.808 58.971 58.200 -0.063 0.000 0.999 318 S CB -0.167 63.002 63.200 -0.052 0.000 0.844 318 S HN 0.201 nan 8.310 nan 0.000 0.459 319 I N 1.443 121.941 120.570 -0.119 0.000 2.179 319 I HA -0.207 3.963 4.170 0.000 0.000 0.242 319 I C 2.582 178.658 176.117 -0.068 0.000 1.088 319 I CA 1.285 62.527 61.300 -0.097 0.000 1.357 319 I CB -0.286 37.630 38.000 -0.139 0.000 1.051 319 I HN 0.255 nan 8.210 nan 0.000 0.409 320 K N 1.176 121.528 120.400 -0.080 0.000 2.097 320 K HA -0.128 4.192 4.320 0.000 0.000 0.205 320 K C 2.090 178.669 176.600 -0.035 0.000 1.050 320 K CA 1.464 57.721 56.287 -0.049 0.000 0.938 320 K CB -0.278 32.192 32.500 -0.050 0.000 0.718 320 K HN 0.359 nan 8.250 nan 0.000 0.442 321 G N 1.534 110.311 108.800 -0.038 0.000 2.418 321 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 321 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 321 G C 1.499 176.386 174.900 -0.022 0.000 1.158 321 G CA 0.669 45.754 45.100 -0.026 0.000 0.771 321 G HN 0.203 nan 8.290 nan 0.000 0.545 322 L N 0.061 121.268 121.223 -0.025 0.000 2.017 322 L HA -0.126 4.214 4.340 0.000 0.000 0.208 322 L C 3.114 179.976 176.870 -0.014 0.000 1.073 322 L CA 0.956 55.784 54.840 -0.020 0.000 0.745 322 L CB -0.600 41.446 42.059 -0.022 0.000 0.894 322 L HN 0.253 nan 8.230 nan 0.000 0.432 323 C N 0.056 119.348 119.300 -0.013 0.000 2.413 323 C HA -0.164 4.296 4.460 0.000 0.000 0.276 323 C C 2.606 177.592 174.990 -0.006 0.000 1.236 323 C CA 0.797 59.812 59.018 -0.006 0.000 1.735 323 C CB -0.894 26.842 27.740 -0.006 0.000 2.031 323 C HN 0.518 nan 8.230 nan 0.000 0.474 324 E N 0.099 120.293 120.200 -0.009 0.000 2.268 324 E HA -0.146 4.205 4.350 0.000 0.000 0.195 324 E C 1.889 178.485 176.600 -0.007 0.000 0.995 324 E CA 0.742 57.138 56.400 -0.008 0.000 0.836 324 E CB -0.169 29.526 29.700 -0.009 0.000 0.763 324 E HN 0.650 nan 8.360 nan 0.000 0.491 325 R N -0.581 119.914 120.500 -0.009 0.000 2.359 325 R HA 0.116 4.457 4.340 0.000 0.000 0.231 325 R C 0.950 177.246 176.300 -0.008 0.000 0.913 325 R CA 0.464 56.559 56.100 -0.009 0.000 1.075 325 R CB 0.844 31.137 30.300 -0.011 0.000 1.087 325 R HN 0.229 nan 8.270 nan 0.000 0.515 326 G N 1.148 109.945 108.800 -0.005 0.000 2.179 326 G HA2 -0.197 3.764 3.960 0.000 0.000 0.220 326 G HA3 -0.197 3.764 3.960 0.000 0.000 0.220 326 G C -0.127 174.772 174.900 -0.002 0.000 0.990 326 G CA -0.626 44.471 45.100 -0.003 0.000 0.646 326 G HN 0.067 nan 8.290 nan 0.000 0.517 327 R N 0.810 121.307 120.500 -0.004 0.000 2.369 327 R HA 0.435 4.775 4.340 0.000 0.000 0.310 327 R C 0.580 176.884 176.300 0.006 0.000 1.141 327 R CA -0.473 55.624 56.100 -0.004 0.000 1.116 327 R CB 0.586 30.878 30.300 -0.013 0.000 1.135 327 R HN 0.375 nan 8.270 nan 0.000 0.529 328 K N 1.016 121.426 120.400 0.018 0.000 2.446 328 K HA 0.155 4.475 4.320 0.000 0.000 0.203 328 K C -0.421 176.218 176.600 0.066 0.000 1.027 328 K CA 0.077 56.384 56.287 0.032 0.000 1.166 328 K CB 0.300 32.816 32.500 0.028 0.000 0.869 328 K HN 0.313 nan 8.250 nan 0.000 0.504 329 N N 1.326 120.067 118.700 0.068 0.000 2.573 329 N HA 0.347 5.088 4.740 0.000 0.000 0.262 329 N C -1.334 174.222 175.510 0.077 0.000 1.029 329 N CA -0.310 52.822 53.050 0.138 0.000 0.882 329 N CB 1.329 39.875 38.487 0.099 0.000 1.204 329 N HN -0.034 nan 8.380 nan 0.000 0.519 330 I N 1.507 122.176 120.570 0.166 0.000 2.608 330 I HA 0.458 4.628 4.170 0.000 0.000 0.295 330 I C -1.208 175.029 176.117 0.201 0.000 1.049 330 I CA -1.126 60.230 61.300 0.093 0.000 1.063 330 I CB 2.064 40.096 38.000 0.054 0.000 1.248 330 I HN 0.218 nan 8.210 nan 0.000 0.424 331 L N 6.833 128.099 121.223 0.072 0.000 2.372 331 L HA 0.571 4.911 4.340 0.000 0.000 0.274 331 L C -1.223 175.625 176.870 -0.036 0.000 0.988 331 L CA -0.174 54.726 54.840 0.100 0.000 0.833 331 L CB 1.312 43.387 42.059 0.027 0.000 1.236 331 L HN 0.432 nan 8.230 nan 0.000 0.410 332 L N 5.585 126.801 121.223 -0.011 0.000 2.334 332 L HA 0.684 5.024 4.340 0.000 0.000 0.277 332 L C -0.651 176.160 176.870 -0.099 0.000 1.075 332 L CA -0.905 53.901 54.840 -0.057 0.000 0.804 332 L CB 1.590 43.658 42.059 0.014 0.000 1.174 332 L HN 0.333 nan 8.230 nan 0.000 0.438 333 V N 2.995 122.799 119.914 -0.183 0.000 2.482 333 V HA 0.302 4.422 4.120 0.000 0.000 0.295 333 V C -2.179 173.863 176.094 -0.088 0.000 1.026 333 V CA -1.200 60.996 62.300 -0.172 0.000 0.856 333 V CB 1.937 33.471 31.823 -0.481 0.000 1.001 333 V HN 0.627 nan 8.190 nan 0.000 0.424 334 P HA 0.192 nan 4.420 nan 0.000 0.225 334 P C 0.871 178.139 177.300 -0.054 0.000 1.813 334 P CA -0.079 63.039 63.100 0.029 0.000 1.013 334 P CB 0.601 32.465 31.700 0.275 0.000 1.961 335 I N 1.868 122.282 120.570 -0.260 0.000 2.657 335 I HA -0.210 3.960 4.170 0.000 0.000 0.261 335 I C 1.790 177.728 176.117 -0.298 0.000 1.212 335 I CA 1.286 62.289 61.300 -0.495 0.000 1.453 335 I CB -0.269 37.506 38.000 -0.375 0.000 1.092 335 I HN 0.190 nan 8.210 nan 0.000 0.452 336 A N -1.319 121.333 122.820 -0.280 0.000 2.303 336 A HA 0.313 4.633 4.320 0.000 0.000 0.217 336 A C 0.713 178.369 177.584 0.121 0.000 1.205 336 A CA -0.272 51.695 52.037 -0.116 0.000 0.875 336 A CB -0.310 18.650 19.000 -0.067 0.000 0.910 336 A HN 0.261 nan 8.150 nan 0.000 0.501 337 F N -0.630 119.480 119.950 0.267 0.000 2.440 337 F HA 0.379 4.906 4.527 -0.000 0.000 0.328 337 F C 1.661 177.541 175.800 0.132 0.000 1.070 337 F CA -0.201 57.945 58.000 0.243 0.000 1.011 337 F CB 1.865 41.005 39.000 0.234 0.000 1.226 337 F HN 0.063 nan 8.300 nan 0.000 0.491 338 T N -3.055 111.640 114.554 0.236 0.000 3.044 338 T HA 0.259 4.609 4.350 0.000 0.000 0.260 338 T C 0.061 174.590 174.700 -0.285 0.000 1.019 338 T CA 0.226 62.264 62.100 -0.103 0.000 0.921 338 T CB -0.067 68.807 68.868 0.011 0.000 1.053 338 T HN 0.610 nan 8.240 nan 0.000 0.533 339 S N -0.418 115.175 115.700 -0.178 0.000 2.636 339 S HA 0.508 4.978 4.470 0.000 0.000 0.268 339 S C -2.099 172.214 174.600 -0.479 0.000 1.159 339 S CA -0.951 57.024 58.200 -0.375 0.000 0.815 339 S CB 1.240 64.343 63.200 -0.162 0.000 1.130 339 S HN 0.040 nan 8.310 nan 0.000 0.471 340 D N 1.314 121.402 120.400 -0.522 0.000 2.329 340 D HA 0.702 5.343 4.640 0.000 0.000 0.246 340 D C -0.025 176.085 176.300 -0.316 0.000 1.111 340 D CA 0.840 54.586 54.000 -0.423 0.000 0.941 340 D CB 0.986 41.676 40.800 -0.183 0.000 1.169 340 D HN 0.811 nan 8.370 nan 0.000 0.441 341 H N -1.845 117.214 119.070 -0.019 0.000 2.886 341 H HA 0.125 4.682 4.556 0.001 0.000 0.259 341 H C 0.669 175.978 175.328 -0.031 0.000 1.492 341 H CA -0.707 55.340 56.048 -0.001 0.000 1.163 341 H CB -0.259 29.461 29.762 -0.069 0.000 1.872 341 H HN 0.170 nan 8.280 nan 0.000 0.631 342 I N 0.371 121.081 120.570 0.234 0.000 2.236 342 I HA -0.221 3.949 4.170 0.000 0.000 0.249 342 I C 1.301 177.473 176.117 0.092 0.000 1.102 342 I CA 1.686 62.998 61.300 0.021 0.000 1.365 342 I CB -0.670 37.185 38.000 -0.241 0.000 1.051 342 I HN 0.556 nan 8.210 nan 0.000 0.420 343 K N -0.101 120.426 120.400 0.211 0.000 2.362 343 K HA -0.080 4.240 4.320 0.000 0.000 0.200 343 K C 1.736 178.428 176.600 0.154 0.000 1.046 343 K CA 1.581 57.969 56.287 0.168 0.000 0.952 343 K CB -0.396 32.187 32.500 0.139 0.000 0.753 343 K HN 0.584 nan 8.250 nan 0.000 0.466 344 T N -2.154 112.433 114.554 0.055 0.000 3.151 344 T HA 0.147 4.497 4.350 0.000 0.000 0.239 344 T C 2.116 176.799 174.700 -0.028 0.000 0.979 344 T CA -0.303 61.808 62.100 0.019 0.000 1.194 344 T CB -0.470 68.367 68.868 -0.051 0.000 0.982 344 T HN -0.035 nan 8.240 nan 0.000 0.428 345 L N -0.623 120.586 121.223 -0.023 0.000 2.187 345 L HA 0.011 4.352 4.340 0.000 0.000 0.213 345 L C 2.421 179.279 176.870 -0.020 0.000 1.100 345 L CA 1.733 56.567 54.840 -0.010 0.000 0.765 345 L CB -0.410 41.672 42.059 0.037 0.000 0.904 345 L HN 0.339 nan 8.230 nan 0.000 0.437 346 Y N -0.628 119.609 120.300 -0.105 0.000 2.569 346 Y HA 0.002 4.552 4.550 0.000 0.000 0.278 346 Y C 2.554 178.331 175.900 -0.204 0.000 1.130 346 Y CA 0.590 58.602 58.100 -0.145 0.000 1.280 346 Y CB 0.191 38.542 38.460 -0.182 0.000 1.379 346 Y HN -0.055 nan 8.280 nan 0.000 0.508 347 E N 0.397 120.525 120.200 -0.120 0.000 2.023 347 E HA -0.201 4.149 4.350 0.000 0.000 0.196 347 E C 2.026 178.218 176.600 -0.679 0.000 1.003 347 E CA 1.989 58.156 56.400 -0.390 0.000 0.809 347 E CB -0.241 29.328 29.700 -0.218 0.000 0.755 347 E HN 0.477 nan 8.360 nan 0.000 0.449 348 L N 0.647 121.688 121.223 -0.302 0.000 2.023 348 L HA -0.154 4.187 4.340 0.000 0.000 0.205 348 L C 2.250 179.041 176.870 -0.132 0.000 1.073 348 L CA 0.915 55.682 54.840 -0.122 0.000 0.745 348 L CB -0.451 41.637 42.059 0.048 0.000 0.900 348 L HN 0.075 nan 8.230 nan 0.000 0.435 349 D N 0.218 120.527 120.400 -0.152 0.000 2.117 349 D HA -0.107 4.534 4.640 0.000 0.000 0.198 349 D C 2.201 178.373 176.300 -0.212 0.000 0.982 349 D CA 1.426 55.338 54.000 -0.147 0.000 0.828 349 D CB 0.143 40.872 40.800 -0.119 0.000 0.967 349 D HN 0.318 nan 8.370 nan 0.000 0.464 350 I N 0.044 120.386 120.570 -0.380 0.000 2.726 350 I HA -0.042 4.128 4.170 0.000 0.000 0.243 350 I C 2.380 178.241 176.117 -0.426 0.000 1.082 350 I CA 0.105 61.139 61.300 -0.442 0.000 1.447 350 I CB -0.027 37.560 38.000 -0.688 0.000 1.250 350 I HN -0.154 nan 8.210 nan 0.000 0.453 351 E N 0.595 120.414 120.200 -0.634 0.000 2.058 351 E HA -0.244 4.106 4.350 0.000 0.000 0.194 351 E C 2.133 178.679 176.600 -0.091 0.000 0.997 351 E CA 1.975 58.144 56.400 -0.385 0.000 0.801 351 E CB 0.065 29.484 29.700 -0.468 0.000 0.746 351 E HN 0.409 nan 8.360 nan 0.000 0.450 352 Y N -0.521 119.711 120.300 -0.114 0.000 2.301 352 Y HA 0.133 4.683 4.550 0.000 0.000 0.295 352 Y C 2.573 178.433 175.900 -0.065 0.000 1.126 352 Y CA 0.451 58.511 58.100 -0.067 0.000 1.154 352 Y CB -0.506 37.929 38.460 -0.042 0.000 1.075 352 Y HN -0.052 nan 8.280 nan 0.000 0.534 353 S N -0.325 115.417 115.700 0.070 0.000 2.461 353 S HA -0.082 4.389 4.470 0.000 0.000 0.228 353 S C 1.662 176.248 174.600 -0.024 0.000 1.005 353 S CA 0.909 59.117 58.200 0.014 0.000 0.942 353 S CB -0.014 63.175 63.200 -0.017 0.000 0.776 353 S HN 0.499 nan 8.310 nan 0.000 0.514 354 Q N -0.233 119.537 119.800 -0.050 0.000 2.525 354 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 354 Q C 2.147 178.126 176.000 -0.034 0.000 0.947 354 Q CA 0.443 56.213 55.803 -0.056 0.000 0.881 354 Q CB -0.174 28.510 28.738 -0.089 0.000 1.049 354 Q HN 0.260 nan 8.270 nan 0.000 0.600 355 V N 1.720 121.611 119.914 -0.038 0.000 2.216 355 V HA -0.252 3.869 4.120 0.000 0.000 0.242 355 V C 2.260 178.364 176.094 0.018 0.000 1.042 355 V CA 1.806 64.101 62.300 -0.010 0.000 0.991 355 V CB -0.737 31.081 31.823 -0.008 0.000 0.633 355 V HN 0.310 nan 8.190 nan 0.000 0.449 356 L N 0.907 122.162 121.223 0.052 0.000 2.013 356 L HA -0.195 4.146 4.340 0.000 0.000 0.212 356 L C 2.411 179.297 176.870 0.027 0.000 1.073 356 L CA 2.587 57.460 54.840 0.055 0.000 0.753 356 L CB -1.172 40.947 42.059 0.099 0.000 0.890 356 L HN 0.288 nan 8.230 nan 0.000 0.432 357 A N -0.434 122.403 122.820 0.029 0.000 1.873 357 A HA -0.324 3.996 4.320 0.000 0.000 0.218 357 A C 2.392 179.979 177.584 0.005 0.000 1.193 357 A CA 2.375 54.421 52.037 0.014 0.000 0.629 357 A CB -0.798 18.209 19.000 0.011 0.000 0.826 357 A HN 0.510 nan 8.150 nan 0.000 0.447 358 K N 0.354 120.754 120.400 0.000 0.000 2.009 358 K HA -0.191 4.130 4.320 0.000 0.000 0.210 358 K C 1.827 178.427 176.600 0.000 0.000 1.049 358 K CA 2.155 58.440 56.287 -0.003 0.000 0.929 358 K CB -0.446 32.050 32.500 -0.007 0.000 0.714 358 K HN 0.650 nan 8.250 nan 0.000 0.440 359 E N -0.358 119.844 120.200 0.003 0.000 2.171 359 E HA -0.215 4.136 4.350 0.000 0.000 0.197 359 E C 2.088 178.690 176.600 0.002 0.000 0.997 359 E CA 1.387 57.789 56.400 0.004 0.000 0.810 359 E CB -0.391 29.313 29.700 0.007 0.000 0.738 359 E HN 0.669 nan 8.360 nan 0.000 0.467 360 C N -0.782 118.519 119.300 0.002 0.000 2.791 360 C HA 0.564 5.025 4.460 0.000 0.000 0.270 360 C C 1.465 176.455 174.990 0.001 0.000 1.257 360 C CA -0.132 58.886 59.018 -0.000 0.000 1.699 360 C CB -0.738 26.999 27.740 -0.004 0.000 1.904 360 C HN 0.424 nan 8.230 nan 0.000 0.603 361 G N 1.639 110.440 108.800 0.002 0.000 2.326 361 G HA2 -0.114 3.846 3.960 0.000 0.000 0.286 361 G HA3 -0.114 3.846 3.960 0.000 0.000 0.286 361 G C -0.320 174.583 174.900 0.006 0.000 1.096 361 G CA 0.162 45.263 45.100 0.003 0.000 1.003 361 G HN 0.870 nan 8.290 nan 0.000 0.503 362 V N -0.033 119.886 119.914 0.007 0.000 2.775 362 V HA 0.253 4.373 4.120 0.000 0.000 0.299 362 V C 1.517 177.621 176.094 0.017 0.000 1.062 362 V CA 0.407 62.716 62.300 0.016 0.000 1.063 362 V CB 1.474 33.308 31.823 0.019 0.000 0.994 362 V HN 0.598 nan 8.190 nan 0.000 0.483 363 E N 2.344 122.562 120.200 0.031 0.000 2.042 363 E HA 0.037 4.387 4.350 0.000 0.000 0.189 363 E C -0.271 176.347 176.600 0.029 0.000 0.974 363 E CA 0.934 57.353 56.400 0.032 0.000 0.806 363 E CB 0.155 29.883 29.700 0.047 0.000 0.769 363 E HN 0.791 nan 8.360 nan 0.000 0.451 364 N N -0.056 118.682 118.700 0.064 0.000 2.455 364 N HA 0.392 5.132 4.740 0.000 0.000 0.285 364 N C -1.564 174.007 175.510 0.103 0.000 1.080 364 N CA -0.286 52.781 53.050 0.028 0.000 0.932 364 N CB 2.627 41.117 38.487 0.005 0.000 1.610 364 N HN -0.013 nan 8.380 nan 0.000 0.493 365 I N 1.315 121.888 120.570 0.006 0.000 2.534 365 I HA 0.553 4.723 4.170 0.000 0.000 0.288 365 I C -1.193 174.909 176.117 -0.025 0.000 1.077 365 I CA -0.392 60.945 61.300 0.063 0.000 1.051 365 I CB 0.928 38.956 38.000 0.047 0.000 1.234 365 I HN 0.456 nan 8.210 nan 0.000 0.425 366 R N 5.478 126.002 120.500 0.040 0.000 2.905 366 R HA 0.658 4.998 4.340 0.000 0.000 0.260 366 R C -1.194 175.133 176.300 0.046 0.000 1.086 366 R CA -1.142 54.938 56.100 -0.033 0.000 0.978 366 R CB 2.277 32.482 30.300 -0.159 0.000 1.215 366 R HN 0.510 nan 8.270 nan 0.000 0.480 367 R N 0.319 120.824 120.500 0.009 0.000 2.574 367 R HA 0.514 4.855 4.340 0.000 0.000 0.288 367 R C -1.307 175.004 176.300 0.019 0.000 1.004 367 R CA -0.467 55.644 56.100 0.018 0.000 0.895 367 R CB 2.054 32.356 30.300 0.003 0.000 1.191 367 R HN 0.780 nan 8.270 nan 0.000 0.444 368 A N 3.454 126.301 122.820 0.044 0.000 2.477 368 A HA 0.120 4.440 4.320 0.000 0.000 0.246 368 A C 0.108 177.711 177.584 0.031 0.000 1.078 368 A CA -0.222 51.857 52.037 0.070 0.000 0.770 368 A CB 0.145 19.228 19.000 0.138 0.000 1.011 368 A HN 0.864 nan 8.150 nan 0.000 0.494 369 E N 2.612 122.768 120.200 -0.074 0.000 2.418 369 E HA 0.243 4.593 4.350 0.000 0.000 0.261 369 E C -0.322 176.235 176.600 -0.072 0.000 1.070 369 E CA -0.139 56.161 56.400 -0.167 0.000 0.931 369 E CB 0.391 29.884 29.700 -0.345 0.000 0.954 369 E HN 0.438 nan 8.360 nan 0.000 0.439 370 S N 2.277 117.884 115.700 -0.156 0.000 2.593 370 S HA 0.068 4.538 4.470 0.000 0.000 0.269 370 S C 1.437 175.886 174.600 -0.253 0.000 1.334 370 S CA -0.680 57.411 58.200 -0.183 0.000 1.015 370 S CB 0.625 63.639 63.200 -0.309 0.000 0.912 370 S HN 0.546 nan 8.310 nan 0.000 0.541 371 L N 1.383 122.371 121.223 -0.391 0.000 2.013 371 L HA -0.272 4.068 4.340 0.000 0.000 0.212 371 L C 1.455 178.026 176.870 -0.497 0.000 1.073 371 L CA 1.081 55.601 54.840 -0.532 0.000 0.753 371 L CB -1.045 40.397 42.059 -1.028 0.000 0.890 371 L HN 0.636 nan 8.230 nan 0.000 0.432 372 N N -0.264 118.014 118.700 -0.703 0.000 1.111 372 N HA -0.281 4.459 4.740 0.000 0.000 0.131 372 N C 1.096 176.424 175.510 -0.304 0.000 0.608 372 N CA 2.135 54.628 53.050 -0.928 0.000 0.899 372 N CB -1.497 35.928 38.487 -1.769 0.000 1.303 372 N HN 0.395 nan 8.380 nan 0.000 0.543 373 G N 0.592 109.314 108.800 -0.130 0.000 3.088 373 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 373 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 373 G C 0.370 175.340 174.900 0.117 0.000 1.173 373 G CA 0.202 45.424 45.100 0.204 0.000 0.779 373 G HN 0.654 nan 8.290 nan 0.000 0.540 374 N N 1.054 119.787 118.700 0.056 0.000 2.414 374 N HA 0.069 4.809 4.740 0.000 0.000 0.268 374 N C -1.187 174.393 175.510 0.118 0.000 1.286 374 N CA -1.053 52.053 53.050 0.093 0.000 0.896 374 N CB 1.348 39.891 38.487 0.095 0.000 1.093 374 N HN -0.092 nan 8.380 nan 0.000 0.480 375 P HA -0.196 nan 4.420 nan 0.000 0.216 375 P C 1.241 178.577 177.300 0.061 0.000 1.150 375 P CA 0.644 63.786 63.100 0.071 0.000 0.843 375 P CB 0.183 31.915 31.700 0.053 0.000 0.787 376 L N -2.119 119.143 121.223 0.065 0.000 2.265 376 L HA -0.092 4.249 4.340 0.000 0.000 0.215 376 L C 2.060 178.965 176.870 0.059 0.000 1.117 376 L CA 1.459 56.328 54.840 0.049 0.000 0.782 376 L CB -1.229 40.855 42.059 0.041 0.000 0.914 376 L HN -0.083 nan 8.230 nan 0.000 0.441 377 F N -1.279 118.630 119.950 -0.069 0.000 2.187 377 F HA -0.157 4.370 4.527 0.000 0.000 0.295 377 F C 2.460 178.206 175.800 -0.090 0.000 1.091 377 F CA 1.315 59.264 58.000 -0.086 0.000 1.308 377 F CB -0.017 38.927 39.000 -0.093 0.000 1.030 377 F HN -0.027 nan 8.300 nan 0.000 0.487 378 S N 0.288 115.937 115.700 -0.085 0.000 2.383 378 S HA -0.241 4.230 4.470 0.000 0.000 0.229 378 S C 1.845 176.321 174.600 -0.207 0.000 1.030 378 S CA 1.561 59.657 58.200 -0.175 0.000 1.002 378 S CB -0.324 62.845 63.200 -0.051 0.000 0.829 378 S HN 0.242 nan 8.310 nan 0.000 0.467 379 K N 2.057 122.375 120.400 -0.137 0.000 2.057 379 K HA 0.072 4.392 4.320 0.000 0.000 0.207 379 K C 2.016 178.510 176.600 -0.177 0.000 1.049 379 K CA 1.340 57.562 56.287 -0.110 0.000 0.931 379 K CB -0.650 31.827 32.500 -0.039 0.000 0.714 379 K HN 0.224 nan 8.250 nan 0.000 0.440 380 A N 0.805 123.464 122.820 -0.269 0.000 1.877 380 A HA -0.121 4.199 4.320 0.000 0.000 0.216 380 A C 2.194 179.414 177.584 -0.605 0.000 1.186 380 A CA 1.669 53.435 52.037 -0.453 0.000 0.620 380 A CB -0.766 17.965 19.000 -0.449 0.000 0.822 380 A HN 0.322 nan 8.150 nan 0.000 0.443 381 L N -0.848 120.012 121.223 -0.606 0.000 2.012 381 L HA -0.234 4.106 4.340 0.000 0.000 0.210 381 L C 3.133 179.879 176.870 -0.206 0.000 1.073 381 L CA 1.300 55.884 54.840 -0.427 0.000 0.748 381 L CB -0.684 41.088 42.059 -0.478 0.000 0.891 381 L HN 0.453 nan 8.230 nan 0.000 0.431 382 A N -0.569 122.128 122.820 -0.204 0.000 1.902 382 A HA -0.265 4.055 4.320 0.000 0.000 0.217 382 A C 2.133 179.651 177.584 -0.110 0.000 1.181 382 A CA 1.902 53.849 52.037 -0.150 0.000 0.623 382 A CB -0.628 18.285 19.000 -0.145 0.000 0.818 382 A HN 0.460 nan 8.150 nan 0.000 0.443 383 D N 0.019 120.357 120.400 -0.102 0.000 2.117 383 D HA -0.136 4.504 4.640 0.000 0.000 0.197 383 D C 1.947 178.236 176.300 -0.019 0.000 0.987 383 D CA 1.323 55.331 54.000 0.013 0.000 0.829 383 D CB -0.102 40.753 40.800 0.091 0.000 0.961 383 D HN 0.431 nan 8.370 nan 0.000 0.460 384 L N 0.213 121.307 121.223 -0.215 0.000 2.046 384 L HA -0.180 4.160 4.340 0.000 0.000 0.208 384 L C 2.737 179.429 176.870 -0.297 0.000 1.077 384 L CA 0.641 55.303 54.840 -0.296 0.000 0.747 384 L CB -0.236 41.472 42.059 -0.585 0.000 0.896 384 L HN -0.034 nan 8.230 nan 0.000 0.432 385 V N -1.176 118.550 119.914 -0.313 0.000 2.427 385 V HA -0.326 3.794 4.120 0.000 0.000 0.248 385 V C 2.361 178.459 176.094 0.006 0.000 1.051 385 V CA 1.876 64.044 62.300 -0.219 0.000 1.048 385 V CB -0.804 30.914 31.823 -0.174 0.000 0.666 385 V HN 0.540 nan 8.190 nan 0.000 0.456 386 H N -0.062 118.952 119.070 -0.094 0.000 2.326 386 H HA -0.141 4.415 4.556 0.000 0.000 0.301 386 H C 2.528 177.848 175.328 -0.013 0.000 1.081 386 H CA 1.517 57.540 56.048 -0.042 0.000 1.334 386 H CB 0.314 30.053 29.762 -0.039 0.000 1.385 386 H HN 0.414 nan 8.280 nan 0.000 0.504 387 S N -0.583 115.100 115.700 -0.029 0.000 2.368 387 S HA -0.203 4.267 4.470 0.000 0.000 0.225 387 S C 1.874 176.453 174.600 -0.035 0.000 1.030 387 S CA 1.404 59.557 58.200 -0.078 0.000 0.999 387 S CB -0.459 62.740 63.200 -0.001 0.000 0.844 387 S HN 0.591 nan 8.310 nan 0.000 0.459 388 H N 1.713 120.725 119.070 -0.096 0.000 2.289 388 H HA -0.038 4.518 4.556 0.000 0.000 0.296 388 H C 1.826 177.124 175.328 -0.051 0.000 1.091 388 H CA 1.981 57.978 56.048 -0.085 0.000 1.274 388 H CB -0.504 29.172 29.762 -0.143 0.000 1.364 388 H HN 0.353 nan 8.280 nan 0.000 0.490 389 I N 0.246 120.765 120.570 -0.085 0.000 2.127 389 I HA -0.325 3.846 4.170 0.000 0.000 0.241 389 I C 2.575 178.620 176.117 -0.121 0.000 1.075 389 I CA 1.737 62.975 61.300 -0.103 0.000 1.334 389 I CB -0.475 37.556 38.000 0.051 0.000 1.040 389 I HN 0.447 nan 8.210 nan 0.000 0.405 390 Q N 0.411 120.138 119.800 -0.121 0.000 2.096 390 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 390 Q C 2.400 178.333 176.000 -0.111 0.000 0.982 390 Q CA 2.131 57.858 55.803 -0.128 0.000 0.850 390 Q CB -0.228 28.389 28.738 -0.201 0.000 0.901 390 Q HN 0.629 nan 8.270 nan 0.000 0.422 391 S N 0.079 115.708 115.700 -0.120 0.000 2.423 391 S HA -0.152 4.319 4.470 0.000 0.000 0.231 391 S C 0.791 175.328 174.600 -0.106 0.000 1.014 391 S CA 1.086 59.229 58.200 -0.095 0.000 0.965 391 S CB -0.115 63.042 63.200 -0.072 0.000 0.785 391 S HN 0.499 nan 8.310 nan 0.000 0.495 392 N N 1.033 119.637 118.700 -0.161 0.000 2.863 392 N HA -0.191 4.549 4.740 0.000 0.000 0.245 392 N C -0.318 175.112 175.510 -0.134 0.000 1.001 392 N CA 1.179 54.143 53.050 -0.144 0.000 0.901 392 N CB -1.568 36.872 38.487 -0.078 0.000 1.124 392 N HN 0.983 nan 8.380 nan 0.000 0.582 393 E N 0.247 120.355 120.200 -0.153 0.000 2.418 393 E HA 0.097 4.448 4.350 0.000 0.000 0.261 393 E C 0.811 177.401 176.600 -0.017 0.000 1.070 393 E CA -0.089 56.279 56.400 -0.053 0.000 0.931 393 E CB 0.542 30.247 29.700 0.010 0.000 0.954 393 E HN 0.342 nan 8.360 nan 0.000 0.439 394 L N 1.105 122.385 121.223 0.096 0.000 2.357 394 L HA 0.195 4.535 4.340 0.000 0.000 0.211 394 L C 0.574 177.609 176.870 0.275 0.000 1.075 394 L CA 0.280 55.241 54.840 0.202 0.000 0.830 394 L CB 0.240 42.407 42.059 0.180 0.000 0.996 394 L HN 0.884 nan 8.230 nan 0.000 0.467 395 C N -3.686 115.725 119.300 0.185 0.000 3.275 395 C HA 0.501 4.961 4.460 0.000 0.000 0.340 395 C C 0.287 175.326 174.990 0.082 0.000 1.366 395 C CA -1.220 57.868 59.018 0.117 0.000 1.227 395 C CB 0.840 28.617 27.740 0.062 0.000 1.512 395 C HN 0.254 nan 8.230 nan 0.000 0.461 396 S N 0.798 116.526 115.700 0.047 0.000 2.584 396 S HA 0.240 4.710 4.470 0.000 0.000 0.270 396 S C 0.931 175.538 174.600 0.011 0.000 1.346 396 S CA 0.607 58.829 58.200 0.036 0.000 1.018 396 S CB 0.900 64.113 63.200 0.022 0.000 0.899 396 S HN 1.199 nan 8.310 nan 0.000 0.542 397 K N 0.744 121.152 120.400 0.013 0.000 2.147 397 K HA -0.092 4.229 4.320 0.000 0.000 0.205 397 K C 2.121 178.708 176.600 -0.021 0.000 1.049 397 K CA 1.571 57.860 56.287 0.003 0.000 0.936 397 K CB -0.417 32.088 32.500 0.008 0.000 0.722 397 K HN 0.628 nan 8.250 nan 0.000 0.446 398 Q N 0.017 119.792 119.800 -0.042 0.000 2.170 398 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 398 Q C 1.991 177.904 176.000 -0.145 0.000 0.976 398 Q CA 1.062 56.812 55.803 -0.087 0.000 0.858 398 Q CB -0.344 28.331 28.738 -0.105 0.000 0.907 398 Q HN 0.307 nan 8.270 nan 0.000 0.433 399 L N 1.106 122.233 121.223 -0.159 0.000 2.141 399 L HA -0.119 4.221 4.340 0.000 0.000 0.209 399 L C 2.238 179.065 176.870 -0.073 0.000 1.094 399 L CA 2.071 56.804 54.840 -0.178 0.000 0.763 399 L CB -0.823 41.154 42.059 -0.137 0.000 0.908 399 L HN 0.319 nan 8.230 nan 0.000 0.437 400 T N -2.785 111.750 114.554 -0.033 0.000 3.077 400 T HA -0.092 4.258 4.350 0.000 0.000 0.269 400 T C 0.584 175.278 174.700 -0.011 0.000 1.146 400 T CA 0.372 62.471 62.100 -0.002 0.000 1.091 400 T CB -0.488 68.386 68.868 0.010 0.000 0.892 400 T HN 0.101 nan 8.240 nan 0.000 0.533 401 L N 1.730 122.933 121.223 -0.033 0.000 2.316 401 L HA 0.601 4.942 4.340 0.000 0.000 0.280 401 L C -0.512 176.340 176.870 -0.029 0.000 1.006 401 L CA -0.485 54.339 54.840 -0.026 0.000 0.836 401 L CB 1.768 43.811 42.059 -0.026 0.000 1.221 401 L HN 0.009 nan 8.230 nan 0.000 0.418 402 S N 2.591 118.285 115.700 -0.009 0.000 2.617 402 S HA 0.340 4.810 4.470 0.000 0.000 0.269 402 S C -0.060 174.545 174.600 0.008 0.000 1.292 402 S CA -0.621 57.581 58.200 0.004 0.000 1.010 402 S CB 0.658 63.863 63.200 0.009 0.000 0.944 402 S HN 0.794 nan 8.310 nan 0.000 0.536 403 C N 3.399 122.711 119.300 0.020 0.000 2.550 403 C HA 0.044 4.504 4.460 0.000 0.000 0.406 403 C C -0.741 174.252 174.990 0.006 0.000 1.366 403 C CA -0.725 58.303 59.018 0.016 0.000 1.712 403 C CB -0.811 26.940 27.740 0.017 0.000 2.613 403 C HN 0.714 nan 8.230 nan 0.000 0.608 404 P HA -0.050 nan 4.420 nan 0.000 0.220 404 P C 0.546 177.844 177.300 -0.003 0.000 1.148 404 P CA 1.337 64.436 63.100 -0.001 0.000 0.803 404 P CB 0.077 31.776 31.700 -0.001 0.000 0.782 405 L N -1.646 119.574 121.223 -0.005 0.000 3.154 405 L HA 0.229 4.569 4.340 0.000 0.000 0.266 405 L C 0.243 177.107 176.870 -0.010 0.000 1.300 405 L CA -0.742 54.093 54.840 -0.009 0.000 1.028 405 L CB 0.011 42.061 42.059 -0.014 0.000 1.412 405 L HN -0.040 nan 8.230 nan 0.000 0.564 406 C N 1.211 120.508 119.300 -0.005 0.000 2.632 406 C HA 0.256 4.717 4.460 0.000 0.000 0.415 406 C C 1.702 176.688 174.990 -0.007 0.000 1.332 406 C CA -0.184 58.831 59.018 -0.004 0.000 1.874 406 C CB 0.251 27.992 27.740 0.002 0.000 2.596 406 C HN 0.469 nan 8.230 nan 0.000 0.590 407 V N 3.423 123.332 119.914 -0.009 0.000 3.253 407 V HA 0.332 4.452 4.120 0.000 0.000 0.320 407 V C 0.444 176.534 176.094 -0.007 0.000 1.442 407 V CA 0.004 62.299 62.300 -0.008 0.000 1.097 407 V CB -0.865 30.952 31.823 -0.010 0.000 1.008 407 V HN 0.841 nan 8.190 nan 0.000 0.463 408 N N 3.364 122.060 118.700 -0.007 0.000 2.500 408 N HA 0.380 5.120 4.740 0.000 0.000 0.236 408 N C -1.100 174.405 175.510 -0.009 0.000 1.022 408 N CA -1.960 51.087 53.050 -0.005 0.000 0.935 408 N CB 2.021 40.506 38.487 -0.005 0.000 1.147 408 N HN 0.198 nan 8.380 nan 0.000 0.512 409 P HA -0.116 nan 4.420 nan 0.000 0.222 409 P C 1.141 178.417 177.300 -0.040 0.000 1.147 409 P CA 0.683 63.774 63.100 -0.014 0.000 0.790 409 P CB 0.586 32.286 31.700 0.001 0.000 0.780 410 V N 0.121 120.014 119.914 -0.035 0.000 2.453 410 V HA -0.216 3.904 4.120 0.000 0.000 0.247 410 V C 2.949 178.952 176.094 -0.150 0.000 1.048 410 V CA 1.645 63.892 62.300 -0.088 0.000 1.049 410 V CB -1.649 30.178 31.823 0.005 0.000 0.672 410 V HN 0.177 nan 8.190 nan 0.000 0.457 411 C N 0.638 119.900 119.300 -0.064 0.000 2.349 411 C HA -0.273 4.187 4.460 0.000 0.000 0.274 411 C C 3.040 177.997 174.990 -0.056 0.000 1.178 411 C CA 2.049 61.046 59.018 -0.034 0.000 1.769 411 C CB -1.036 26.704 27.740 -0.000 0.000 2.047 411 C HN 0.704 nan 8.230 nan 0.000 0.448 412 R N 1.551 122.013 120.500 -0.063 0.000 2.081 412 R HA -0.109 4.232 4.340 0.000 0.000 0.235 412 R C 1.866 178.103 176.300 -0.104 0.000 1.131 412 R CA 2.036 58.104 56.100 -0.053 0.000 0.960 412 R CB -0.855 29.423 30.300 -0.037 0.000 0.856 412 R HN 0.503 nan 8.270 nan 0.000 0.436 413 E N 0.075 120.133 120.200 -0.235 0.000 2.085 413 E HA -0.142 4.208 4.350 0.000 0.000 0.194 413 E C 1.969 178.299 176.600 -0.449 0.000 0.994 413 E CA 2.003 58.151 56.400 -0.420 0.000 0.801 413 E CB -0.706 28.503 29.700 -0.817 0.000 0.743 413 E HN 0.462 nan 8.360 nan 0.000 0.453 414 T N 1.706 116.003 114.554 -0.428 0.000 2.746 414 T HA -0.132 4.218 4.350 0.000 0.000 0.267 414 T C 1.756 176.589 174.700 0.220 0.000 1.039 414 T CA 1.303 63.353 62.100 -0.083 0.000 1.142 414 T CB -0.010 68.866 68.868 0.013 0.000 0.866 414 T HN 0.029 nan 8.240 nan 0.000 0.444 415 K N 1.845 122.324 120.400 0.131 0.000 2.032 415 K HA -0.119 4.201 4.320 0.000 0.000 0.209 415 K C 2.483 179.208 176.600 0.209 0.000 1.048 415 K CA 2.125 58.520 56.287 0.179 0.000 0.927 415 K CB -0.616 31.931 32.500 0.079 0.000 0.712 415 K HN 0.490 nan 8.250 nan 0.000 0.441 416 S N -0.295 115.484 115.700 0.132 0.000 2.489 416 S HA -0.078 4.393 4.470 0.000 0.000 0.228 416 S C 1.938 176.610 174.600 0.120 0.000 0.995 416 S CA 0.307 58.572 58.200 0.108 0.000 0.934 416 S CB -0.618 62.616 63.200 0.057 0.000 0.771 416 S HN 0.377 nan 8.310 nan 0.000 0.522 417 F N 1.635 121.593 119.950 0.013 0.000 2.171 417 F HA 0.063 4.590 4.527 0.000 0.000 0.300 417 F C 1.436 177.107 175.800 -0.216 0.000 1.090 417 F CA 1.285 59.218 58.000 -0.112 0.000 1.293 417 F CB -0.211 38.683 39.000 -0.177 0.000 1.013 417 F HN 0.204 nan 8.300 nan 0.000 0.486 418 F N -0.225 119.870 119.950 0.242 0.000 2.446 418 F HA 0.008 4.535 4.527 -0.000 0.000 0.292 418 F C 2.500 178.352 175.800 0.086 0.000 1.096 418 F CA 1.082 59.192 58.000 0.184 0.000 1.438 418 F CB -0.927 38.241 39.000 0.281 0.000 1.107 418 F HN -0.066 nan 8.300 nan 0.000 0.546 419 T N -3.438 111.260 114.554 0.240 0.000 3.215 419 T HA 0.055 4.406 4.350 0.000 0.000 0.254 419 T C 0.623 175.359 174.700 0.060 0.000 1.149 419 T CA 0.306 62.488 62.100 0.137 0.000 1.042 419 T CB -0.391 68.544 68.868 0.112 0.000 0.966 419 T HN -0.008 nan 8.240 nan 0.000 0.534 420 S N 1.860 117.564 115.700 0.008 0.000 2.060 420 S HA 0.413 4.883 4.470 0.000 0.000 0.156 420 S C -0.689 173.855 174.600 -0.095 0.000 1.690 420 S CA -0.801 57.372 58.200 -0.044 0.000 1.238 420 S CB 0.503 63.667 63.200 -0.060 0.000 1.150 420 S HN 0.319 nan 8.310 nan 0.000 0.437 421 Q N 1.259 121.031 119.800 -0.047 0.000 2.456 421 Q HA 0.476 4.816 4.340 0.000 0.000 0.283 421 Q C -0.327 175.658 176.000 -0.025 0.000 1.084 421 Q CA -0.581 55.191 55.803 -0.052 0.000 0.801 421 Q CB 2.236 30.964 28.738 -0.016 0.000 1.434 421 Q HN 0.541 nan 8.270 nan 0.000 0.419 422 Q N 0.606 120.388 119.800 -0.031 0.000 3.082 422 Q HA 0.500 4.840 4.340 0.000 0.000 0.197 422 Q C -0.227 175.761 176.000 -0.020 0.000 1.138 422 Q CA -0.586 55.203 55.803 -0.024 0.000 0.544 422 Q CB 1.060 29.781 28.738 -0.028 0.000 4.702 422 Q HN 0.535 nan 8.270 nan 0.000 0.323 423 L N 0.000 121.209 121.223 -0.023 0.000 2.949 423 L HA 0.000 4.340 4.340 0.000 0.000 0.249 423 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 423 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502