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 2pnj_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE LTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQXX DATA SEQUENCE XXPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAATSDHIET 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 0.000 176.284 176.300 -0.027 0.000 0.893 65 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 65 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 66 K N 3.493 123.878 120.400 -0.026 0.000 2.414 66 K HA 0.541 4.857 4.320 -0.006 0.000 0.272 66 K C -1.670 174.910 176.600 -0.034 0.000 0.993 66 K CA -0.515 55.757 56.287 -0.025 0.000 0.964 66 K CB -0.252 32.237 32.500 -0.019 0.000 0.925 66 K HN 0.760 nan 8.250 nan 0.000 0.487 67 P HA 0.100 nan 4.420 nan 0.000 0.268 67 P C -0.341 176.933 177.300 -0.043 0.000 1.204 67 P CA 0.051 63.130 63.100 -0.034 0.000 0.768 67 P CB 1.240 32.936 31.700 -0.005 0.000 0.842 68 K N 1.429 121.777 120.400 -0.087 0.000 2.262 68 K HA 0.093 4.409 4.320 -0.006 0.000 0.200 68 K C -0.035 176.510 176.600 -0.092 0.000 1.058 68 K CA 0.755 56.983 56.287 -0.098 0.000 0.974 68 K CB 0.492 32.908 32.500 -0.140 0.000 0.910 68 K HN 0.395 nan 8.250 nan 0.000 0.484 69 T N 0.561 115.054 114.554 -0.102 0.000 2.847 69 T HA 0.420 4.766 4.350 -0.006 0.000 0.291 69 T C -0.544 174.200 174.700 0.072 0.000 0.998 69 T CA -0.781 61.297 62.100 -0.036 0.000 0.967 69 T CB 1.632 70.476 68.868 -0.039 0.000 0.954 69 T HN 0.243 nan 8.240 nan 0.000 0.441 70 G N 2.200 111.045 108.800 0.074 0.000 2.356 70 G HA2 0.621 4.577 3.960 -0.006 0.000 0.322 70 G HA3 0.621 4.577 3.960 -0.006 0.000 0.322 70 G C -0.683 174.322 174.900 0.176 0.000 1.125 70 G CA -0.586 44.647 45.100 0.222 0.000 0.885 70 G HN 0.631 nan 8.290 nan 0.000 0.467 71 I N 2.222 122.962 120.570 0.283 0.000 2.330 71 I HA 0.194 4.360 4.170 -0.006 0.000 0.286 71 I C -0.218 176.105 176.117 0.343 0.000 1.025 71 I CA -0.606 60.857 61.300 0.272 0.000 1.197 71 I CB 1.633 39.789 38.000 0.259 0.000 1.358 71 I HN 0.248 nan 8.210 nan 0.000 0.467 72 L N 7.902 129.306 121.223 0.303 0.000 2.278 72 L HA 0.450 4.786 4.340 -0.006 0.000 0.287 72 L C -0.302 176.724 176.870 0.259 0.000 1.072 72 L CA 0.207 55.225 54.840 0.297 0.000 0.819 72 L CB 0.222 42.475 42.059 0.324 0.000 1.176 72 L HN 0.493 nan 8.230 nan 0.000 0.435 73 M N 6.967 126.671 119.600 0.174 0.000 2.080 73 M HA 0.364 4.841 4.480 -0.006 0.000 0.350 73 M C -0.976 175.344 176.300 0.034 0.000 1.173 73 M CA -0.172 55.159 55.300 0.053 0.000 1.052 73 M CB 0.772 33.364 32.600 -0.014 0.000 1.577 73 M HN 0.421 nan 8.290 nan 0.000 0.455 74 L N 4.047 125.310 121.223 0.067 0.000 2.296 74 L HA 0.592 4.928 4.340 -0.006 0.000 0.286 74 L C -0.025 176.915 176.870 0.116 0.000 1.023 74 L CA -0.386 54.523 54.840 0.114 0.000 0.812 74 L CB 1.091 43.251 42.059 0.169 0.000 1.223 74 L HN 0.709 nan 8.230 nan 0.000 0.421 75 N N 2.452 121.280 118.700 0.212 0.000 2.484 75 N HA 0.230 4.966 4.740 -0.006 0.000 0.269 75 N C 0.340 176.065 175.510 0.358 0.000 1.237 75 N CA -0.575 52.609 53.050 0.224 0.000 0.838 75 N CB 2.190 40.820 38.487 0.238 0.000 1.593 75 N HN 0.670 nan 8.380 nan 0.000 0.485 76 M N 1.668 121.497 119.600 0.381 0.000 2.106 76 M HA -0.043 4.434 4.480 -0.006 0.000 0.259 76 M C 0.915 177.329 176.300 0.191 0.000 1.068 76 M CA 2.410 57.892 55.300 0.303 0.000 1.100 76 M CB -0.542 32.305 32.600 0.413 0.000 1.351 76 M HN 0.862 nan 8.290 nan 0.000 0.404 77 G N -1.074 107.687 108.800 -0.065 0.000 2.760 77 G HA2 0.083 4.039 3.960 -0.006 0.000 0.246 77 G HA3 0.083 4.039 3.960 -0.006 0.000 0.246 77 G C -0.312 174.349 174.900 -0.398 0.000 1.359 77 G CA -0.521 44.176 45.100 -0.672 0.000 0.861 77 G HN 0.995 nan 8.290 nan 0.000 0.541 78 G N -1.138 107.283 108.800 -0.632 0.000 2.667 78 G HA2 0.767 4.724 3.960 -0.006 0.000 0.294 78 G HA3 0.767 4.724 3.960 -0.006 0.000 0.294 78 G C -3.396 171.058 174.900 -0.743 0.000 1.467 78 G CA -0.162 44.477 45.100 -0.767 0.000 0.852 78 G HN 0.677 nan 8.290 nan 0.000 0.521 79 P HA 0.162 nan 4.420 nan 0.000 0.267 79 P C 0.610 177.632 177.300 -0.463 0.000 1.209 79 P CA -0.034 62.680 63.100 -0.643 0.000 0.763 79 P CB 1.482 32.724 31.700 -0.763 0.000 0.816 80 E N 1.795 121.846 120.200 -0.248 0.000 2.152 80 E HA -0.074 4.272 4.350 -0.006 0.000 0.192 80 E C 0.394 176.921 176.600 -0.122 0.000 0.983 80 E CA 0.981 57.297 56.400 -0.141 0.000 0.818 80 E CB 0.385 30.053 29.700 -0.054 0.000 0.758 80 E HN 0.616 nan 8.360 nan 0.000 0.467 81 T N -4.213 110.259 114.554 -0.138 0.000 2.812 81 T HA 0.276 4.623 4.350 -0.006 0.000 0.294 81 T C 1.110 175.737 174.700 -0.120 0.000 1.159 81 T CA -0.823 61.222 62.100 -0.092 0.000 1.008 81 T CB 0.734 69.577 68.868 -0.042 0.000 1.289 81 T HN -0.032 nan 8.240 nan 0.000 0.514 82 L N 0.569 121.755 121.223 -0.061 0.000 2.079 82 L HA 0.068 4.404 4.340 -0.006 0.000 0.210 82 L C 2.863 179.719 176.870 -0.023 0.000 1.081 82 L CA 1.950 56.768 54.840 -0.038 0.000 0.752 82 L CB -0.994 41.067 42.059 0.003 0.000 0.896 82 L HN 1.012 nan 8.230 nan 0.000 0.433 83 G N -0.989 107.803 108.800 -0.012 0.000 2.509 83 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.218 83 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.218 83 G C 1.002 175.919 174.900 0.029 0.000 1.124 83 G CA 0.374 45.480 45.100 0.011 0.000 0.776 83 G HN 0.302 nan 8.290 nan 0.000 0.547 84 D N -0.248 120.149 120.400 -0.005 0.000 2.350 84 D HA 0.066 4.702 4.640 -0.006 0.000 0.213 84 D C 2.486 178.800 176.300 0.024 0.000 1.031 84 D CA -0.033 53.973 54.000 0.009 0.000 0.861 84 D CB 0.627 41.397 40.800 -0.052 0.000 0.926 84 D HN 0.172 nan 8.370 nan 0.000 0.520 85 V N 0.833 120.754 119.914 0.012 0.000 2.358 85 V HA -0.216 3.900 4.120 -0.006 0.000 0.246 85 V C 2.406 178.586 176.094 0.143 0.000 1.047 85 V CA 1.417 63.755 62.300 0.064 0.000 1.035 85 V CB -0.482 31.364 31.823 0.039 0.000 0.658 85 V HN 0.398 nan 8.190 nan 0.000 0.452 86 H N 0.512 119.615 119.070 0.055 0.000 2.293 86 H HA -0.170 4.383 4.556 -0.006 0.000 0.300 86 H C 1.960 177.311 175.328 0.038 0.000 1.082 86 H CA 2.118 58.193 56.048 0.045 0.000 1.308 86 H CB -0.113 29.671 29.762 0.038 0.000 1.375 86 H HN 0.367 nan 8.280 nan 0.000 0.495 87 D N 0.046 120.544 120.400 0.164 0.000 2.264 87 D HA -0.111 4.526 4.640 -0.006 0.000 0.208 87 D C 2.012 178.324 176.300 0.020 0.000 0.966 87 D CA 0.446 54.503 54.000 0.096 0.000 0.864 87 D CB -0.612 40.292 40.800 0.174 0.000 0.933 87 D HN 0.352 nan 8.370 nan 0.000 0.499 88 F N 1.339 121.217 119.950 -0.120 0.000 2.084 88 F HA -0.091 4.432 4.527 -0.007 0.000 0.296 88 F C 1.916 177.539 175.800 -0.296 0.000 1.111 88 F CA 1.168 59.074 58.000 -0.157 0.000 1.224 88 F CB -0.507 38.401 39.000 -0.153 0.000 0.991 88 F HN -0.134 nan 8.300 nan 0.000 0.471 89 L N -0.234 120.633 121.223 -0.593 0.000 2.017 89 L HA -0.204 4.132 4.340 -0.006 0.000 0.208 89 L C 2.499 178.907 176.870 -0.770 0.000 1.073 89 L CA 1.069 55.371 54.840 -0.898 0.000 0.745 89 L CB -1.076 40.685 42.059 -0.497 0.000 0.894 89 L HN 0.291 nan 8.230 nan 0.000 0.432 90 L N 0.285 121.240 121.223 -0.447 0.000 1.990 90 L HA -0.255 4.082 4.340 -0.006 0.000 0.213 90 L C 2.775 179.524 176.870 -0.201 0.000 1.072 90 L CA 1.869 56.559 54.840 -0.249 0.000 0.755 90 L CB -0.532 41.401 42.059 -0.209 0.000 0.889 90 L HN 0.105 nan 8.230 nan 0.000 0.432 91 R N -1.098 119.281 120.500 -0.202 0.000 2.096 91 R HA -0.148 4.188 4.340 -0.006 0.000 0.235 91 R C 2.298 178.450 176.300 -0.248 0.000 1.127 91 R CA 1.625 57.672 56.100 -0.087 0.000 0.968 91 R CB -0.510 29.849 30.300 0.098 0.000 0.861 91 R HN 0.370 nan 8.270 nan 0.000 0.440 92 L N -0.532 120.235 121.223 -0.760 0.000 2.017 92 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 92 L C 2.020 178.572 176.870 -0.532 0.000 1.073 92 L CA 1.552 55.736 54.840 -1.093 0.000 0.745 92 L CB -0.311 40.857 42.059 -1.484 0.000 0.894 92 L HN 0.152 nan 8.230 nan 0.000 0.432 93 F N -0.956 118.815 119.950 -0.298 0.000 2.451 93 F HA -0.132 4.392 4.527 -0.006 0.000 0.299 93 F C 1.958 177.699 175.800 -0.099 0.000 1.101 93 F CA 0.182 58.077 58.000 -0.174 0.000 1.436 93 F CB -0.103 38.803 39.000 -0.156 0.000 1.074 93 F HN 0.046 nan 8.300 nan 0.000 0.553 94 L N -0.803 120.450 121.223 0.051 0.000 2.509 94 L HA 0.018 4.354 4.340 -0.006 0.000 0.222 94 L C 0.242 177.145 176.870 0.055 0.000 1.123 94 L CA 0.085 54.958 54.840 0.055 0.000 0.856 94 L CB -0.223 41.863 42.059 0.046 0.000 0.985 94 L HN -0.105 nan 8.230 nan 0.000 0.456 95 D N 0.691 121.122 120.400 0.051 0.000 2.365 95 D HA 0.050 4.686 4.640 -0.006 0.000 0.237 95 D C 1.169 177.504 176.300 0.058 0.000 1.190 95 D CA -0.145 53.904 54.000 0.081 0.000 0.867 95 D CB 0.823 41.723 40.800 0.166 0.000 1.050 95 D HN -0.022 nan 8.370 nan 0.000 0.491 96 R N 2.968 123.497 120.500 0.050 0.000 2.189 96 R HA -0.063 4.274 4.340 -0.006 0.000 0.218 96 R C 0.581 176.899 176.300 0.029 0.000 1.074 96 R CA 0.404 56.525 56.100 0.036 0.000 0.991 96 R CB -0.115 30.203 30.300 0.031 0.000 0.883 96 R HN 0.440 nan 8.270 nan 0.000 0.457 97 D N 0.980 121.401 120.400 0.036 0.000 2.218 97 D HA -0.113 4.523 4.640 -0.006 0.000 0.204 97 D C 1.743 178.047 176.300 0.007 0.000 0.976 97 D CA 0.809 54.822 54.000 0.022 0.000 0.853 97 D CB 0.058 40.875 40.800 0.027 0.000 0.939 97 D HN 0.085 nan 8.370 nan 0.000 0.481 98 L N -1.291 119.944 121.223 0.020 0.000 2.253 98 L HA 0.278 4.614 4.340 -0.006 0.000 0.205 98 L C 0.493 177.360 176.870 -0.005 0.000 1.078 98 L CA 0.729 55.570 54.840 0.000 0.000 0.805 98 L CB 0.338 42.404 42.059 0.010 0.000 0.963 98 L HN -0.078 nan 8.230 nan 0.000 0.459 99 M N -1.058 118.550 119.600 0.014 0.000 2.307 99 M HA 0.267 4.743 4.480 -0.006 0.000 0.279 99 M C -1.524 174.789 176.300 0.022 0.000 1.080 99 M CA -0.230 55.084 55.300 0.023 0.000 0.964 99 M CB 1.900 34.534 32.600 0.058 0.000 1.825 99 M HN -0.108 nan 8.290 nan 0.000 0.489 100 T N 4.728 119.289 114.554 0.011 0.000 2.770 100 T HA 0.705 5.051 4.350 -0.006 0.000 0.283 100 T C -0.574 174.129 174.700 0.005 0.000 0.988 100 T CA -0.673 61.433 62.100 0.010 0.000 0.957 100 T CB 0.984 69.855 68.868 0.006 0.000 0.930 100 T HN 0.521 nan 8.240 nan 0.000 0.443 101 L N 3.937 125.163 121.223 0.006 0.000 2.342 101 L HA 0.587 4.923 4.340 -0.006 0.000 0.271 101 L C -2.116 174.753 176.870 -0.001 0.000 1.008 101 L CA -2.744 52.094 54.840 -0.004 0.000 0.818 101 L CB 1.744 43.795 42.059 -0.013 0.000 1.296 101 L HN 0.382 nan 8.230 nan 0.000 0.427 102 P HA 0.110 nan 4.420 nan 0.000 0.268 102 P C 0.281 177.578 177.300 -0.005 0.000 1.205 102 P CA -0.129 62.968 63.100 -0.005 0.000 0.771 102 P CB 0.474 32.169 31.700 -0.008 0.000 0.858 103 I N -1.798 118.770 120.570 -0.003 0.000 5.115 103 I HA -0.335 3.831 4.170 -0.006 0.000 0.126 103 I C 1.191 177.312 176.117 0.007 0.000 1.316 103 I CA 0.741 62.040 61.300 -0.002 0.000 2.641 103 I CB -1.954 36.039 38.000 -0.011 0.000 2.272 103 I HN 0.398 nan 8.210 nan 0.000 0.321 104 Q N 2.290 122.097 119.800 0.012 0.000 2.096 104 Q HA -0.231 4.105 4.340 -0.006 0.000 0.204 104 Q C 1.743 177.763 176.000 0.034 0.000 0.982 104 Q CA 2.587 58.402 55.803 0.021 0.000 0.850 104 Q CB 0.039 28.791 28.738 0.025 0.000 0.901 104 Q HN 0.828 nan 8.270 nan 0.000 0.422 105 N N -0.137 118.583 118.700 0.032 0.000 2.453 105 N HA -0.099 4.638 4.740 -0.006 0.000 0.183 105 N C 1.054 176.591 175.510 0.045 0.000 1.041 105 N CA 0.876 53.950 53.050 0.040 0.000 0.900 105 N CB 0.111 38.617 38.487 0.032 0.000 0.961 105 N HN 0.220 nan 8.380 nan 0.000 0.443 106 K N 0.103 120.523 120.400 0.034 0.000 2.168 106 K HA 0.195 4.511 4.320 -0.006 0.000 0.201 106 K C 1.893 178.530 176.600 0.063 0.000 1.049 106 K CA 0.269 56.575 56.287 0.031 0.000 0.974 106 K CB -0.056 32.442 32.500 -0.003 0.000 0.792 106 K HN 0.181 nan 8.250 nan 0.000 0.463 107 L N 0.758 122.015 121.223 0.057 0.000 2.131 107 L HA -0.024 4.313 4.340 -0.006 0.000 0.206 107 L C 2.580 179.501 176.870 0.085 0.000 1.087 107 L CA 0.714 55.611 54.840 0.096 0.000 0.767 107 L CB -0.586 41.496 42.059 0.039 0.000 0.917 107 L HN 0.077 nan 8.230 nan 0.000 0.441 108 A N 1.156 124.013 122.820 0.061 0.000 1.865 108 A HA -0.145 4.172 4.320 -0.006 0.000 0.217 108 A C -0.091 177.562 177.584 0.114 0.000 1.191 108 A CA 1.771 53.859 52.037 0.084 0.000 0.623 108 A CB -1.875 17.196 19.000 0.119 0.000 0.826 108 A HN 0.265 nan 8.150 nan 0.000 0.444 109 P HA -0.147 nan 4.420 nan 0.000 0.218 109 P C 1.373 178.779 177.300 0.177 0.000 1.148 109 P CA 1.074 64.265 63.100 0.152 0.000 0.822 109 P CB -0.117 31.684 31.700 0.167 0.000 0.784 110 F N 0.244 120.209 119.950 0.026 0.000 2.118 110 F HA -0.039 4.484 4.527 -0.006 0.000 0.293 110 F C 2.029 177.813 175.800 -0.026 0.000 1.102 110 F CA 1.118 59.123 58.000 0.008 0.000 1.247 110 F CB -0.864 38.127 39.000 -0.015 0.000 1.017 110 F HN -0.284 nan 8.300 nan 0.000 0.475 111 I N 0.703 121.122 120.570 -0.251 0.000 2.264 111 I HA -0.328 3.838 4.170 -0.006 0.000 0.248 111 I C 2.673 178.656 176.117 -0.223 0.000 1.111 111 I CA 1.288 62.324 61.300 -0.440 0.000 1.382 111 I CB -1.138 36.440 38.000 -0.703 0.000 1.060 111 I HN 0.254 nan 8.210 nan 0.000 0.418 112 A N 1.129 123.949 122.820 0.001 0.000 1.902 112 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 112 A C 2.629 180.216 177.584 0.005 0.000 1.181 112 A CA 2.478 54.557 52.037 0.070 0.000 0.623 112 A CB -0.824 18.104 19.000 -0.120 0.000 0.818 112 A HN 0.408 nan 8.150 nan 0.000 0.443 113 K N -0.434 119.987 120.400 0.035 0.000 2.155 113 K HA -0.029 4.287 4.320 -0.006 0.000 0.203 113 K C 2.036 178.607 176.600 -0.047 0.000 1.052 113 K CA 1.375 57.720 56.287 0.096 0.000 0.948 113 K CB -0.515 32.054 32.500 0.114 0.000 0.728 113 K HN 0.390 nan 8.250 nan 0.000 0.448 114 R N 0.126 120.491 120.500 -0.224 0.000 2.115 114 R HA 0.164 4.500 4.340 -0.006 0.000 0.230 114 R C 2.160 178.395 176.300 -0.108 0.000 1.111 114 R CA 0.895 56.852 56.100 -0.237 0.000 0.976 114 R CB -0.507 29.528 30.300 -0.443 0.000 0.870 114 R HN 0.469 nan 8.270 nan 0.000 0.445 115 L N 0.064 121.253 121.223 -0.056 0.000 2.446 115 L HA -0.012 4.325 4.340 -0.006 0.000 0.219 115 L C 1.832 178.725 176.870 0.039 0.000 1.116 115 L CA 0.600 55.449 54.840 0.013 0.000 0.844 115 L CB -0.341 41.776 42.059 0.095 0.000 0.970 115 L HN 0.142 nan 8.230 nan 0.000 0.457 116 T N 0.752 115.334 114.554 0.047 0.000 2.652 116 T HA -0.117 4.229 4.350 -0.006 0.000 0.267 116 T C -0.476 174.259 174.700 0.059 0.000 1.039 116 T CA 1.465 63.611 62.100 0.076 0.000 1.153 116 T CB -0.983 67.962 68.868 0.129 0.000 0.863 116 T HN 0.211 nan 8.240 nan 0.000 0.428 117 P HA -0.078 nan 4.420 nan 0.000 0.216 117 P C 1.612 178.922 177.300 0.016 0.000 1.153 117 P CA 2.086 65.201 63.100 0.025 0.000 0.858 117 P CB -0.171 31.537 31.700 0.013 0.000 0.789 118 K N -0.355 120.050 120.400 0.008 0.000 2.097 118 K HA -0.099 4.217 4.320 -0.006 0.000 0.205 118 K C 1.871 178.452 176.600 -0.031 0.000 1.050 118 K CA 1.585 57.864 56.287 -0.012 0.000 0.938 118 K CB -1.608 30.885 32.500 -0.011 0.000 0.718 118 K HN 0.029 nan 8.250 nan 0.000 0.442 119 I N 1.599 122.180 120.570 0.019 0.000 2.286 119 I HA -0.155 4.012 4.170 -0.006 0.000 0.245 119 I C 2.610 178.810 176.117 0.139 0.000 1.104 119 I CA 1.111 62.451 61.300 0.067 0.000 1.397 119 I CB -1.159 36.939 38.000 0.163 0.000 1.072 119 I HN 0.457 nan 8.210 nan 0.000 0.417 120 Q N 0.420 120.290 119.800 0.116 0.000 2.077 120 Q HA -0.288 4.048 4.340 -0.006 0.000 0.206 120 Q C 2.136 178.175 176.000 0.065 0.000 0.989 120 Q CA 2.137 58.007 55.803 0.112 0.000 0.853 120 Q CB -0.137 28.639 28.738 0.063 0.000 0.907 120 Q HN 0.401 nan 8.270 nan 0.000 0.418 121 E N 0.865 121.065 120.200 0.000 0.000 2.085 121 E HA -0.240 4.107 4.350 -0.006 0.000 0.194 121 E C 1.834 178.345 176.600 -0.147 0.000 0.994 121 E CA 1.752 58.124 56.400 -0.046 0.000 0.801 121 E CB -0.017 29.658 29.700 -0.042 0.000 0.743 121 E HN 0.354 nan 8.360 nan 0.000 0.453 122 Q N -1.174 118.431 119.800 -0.325 0.000 2.084 122 Q HA -0.191 4.145 4.340 -0.006 0.000 0.202 122 Q C 2.086 177.758 176.000 -0.547 0.000 0.978 122 Q CA 1.729 57.065 55.803 -0.779 0.000 0.844 122 Q CB -0.328 27.752 28.738 -1.096 0.000 0.898 122 Q HN 0.470 nan 8.270 nan 0.000 0.426 123 Y N 0.349 120.529 120.300 -0.199 0.000 2.293 123 Y HA -0.132 4.414 4.550 -0.006 0.000 0.291 123 Y C 2.506 178.371 175.900 -0.058 0.000 1.137 123 Y CA 0.999 59.038 58.100 -0.102 0.000 1.202 123 Y CB -0.054 38.354 38.460 -0.086 0.000 0.990 123 Y HN 0.023 nan 8.280 nan 0.000 0.537 124 R N 0.496 121.034 120.500 0.063 0.000 2.115 124 R HA -0.111 4.225 4.340 -0.006 0.000 0.230 124 R C 1.885 178.203 176.300 0.029 0.000 1.111 124 R CA 0.867 56.993 56.100 0.043 0.000 0.976 124 R CB 0.063 30.380 30.300 0.028 0.000 0.870 124 R HN 0.141 nan 8.270 nan 0.000 0.445 125 R N 0.808 121.315 120.500 0.010 0.000 2.235 125 R HA -0.070 4.267 4.340 -0.006 0.000 0.213 125 R C 1.831 178.173 176.300 0.071 0.000 1.059 125 R CA 0.893 57.031 56.100 0.064 0.000 0.997 125 R CB -0.245 30.152 30.300 0.162 0.000 0.884 125 R HN 0.483 nan 8.270 nan 0.000 0.462 126 I N -4.208 116.391 120.570 0.049 0.000 3.914 126 I HA 0.424 4.590 4.170 -0.006 0.000 0.333 126 I C 0.723 176.877 176.117 0.062 0.000 1.449 126 I CA 0.342 61.675 61.300 0.054 0.000 1.135 126 I CB 0.759 38.783 38.000 0.040 0.000 1.073 126 I HN 0.087 nan 8.210 nan 0.000 0.401 127 G N 0.994 109.827 108.800 0.056 0.000 2.179 127 G HA2 -0.085 3.871 3.960 -0.006 0.000 0.220 127 G HA3 -0.085 3.871 3.960 -0.006 0.000 0.220 127 G C 0.956 175.889 174.900 0.054 0.000 0.990 127 G CA -0.380 44.750 45.100 0.050 0.000 0.646 127 G HN 1.414 nan 8.290 nan 0.000 0.517 128 G N -1.691 107.156 108.800 0.079 0.000 2.205 128 G HA2 0.530 4.486 3.960 -0.006 0.000 0.180 128 G HA3 0.530 4.486 3.960 -0.006 0.000 0.180 128 G C 1.210 176.155 174.900 0.075 0.000 1.004 128 G CA 0.903 46.045 45.100 0.071 0.000 0.670 128 G HN 2.549 nan 8.290 nan 0.000 0.496 129 G N -1.074 107.804 108.800 0.129 0.000 2.356 129 G HA2 0.611 4.568 3.960 -0.006 0.000 0.294 129 G HA3 0.611 4.568 3.960 -0.006 0.000 0.294 129 G C -0.792 174.215 174.900 0.179 0.000 1.423 129 G CA 0.670 45.813 45.100 0.071 0.000 0.806 129 G HN 1.256 nan 8.290 nan 0.000 0.527 130 S N 0.293 116.037 115.700 0.073 0.000 2.545 130 S HA 0.570 5.036 4.470 -0.006 0.000 0.275 130 S C -1.010 173.628 174.600 0.063 0.000 1.299 130 S CA -1.122 57.157 58.200 0.131 0.000 1.048 130 S CB 1.279 64.510 63.200 0.051 0.000 0.938 130 S HN 0.425 nan 8.310 nan 0.000 0.496 131 P HA 0.091 nan 4.420 nan 0.000 0.253 131 P C 1.302 178.675 177.300 0.121 0.000 1.260 131 P CA -0.073 63.072 63.100 0.076 0.000 0.800 131 P CB -0.017 31.791 31.700 0.179 0.000 1.162 132 I N 1.303 121.956 120.570 0.139 0.000 2.151 132 I HA -0.261 3.905 4.170 -0.006 0.000 0.243 132 I C 2.321 178.577 176.117 0.232 0.000 1.080 132 I CA 1.814 63.206 61.300 0.153 0.000 1.339 132 I CB -0.431 37.542 38.000 -0.045 0.000 1.039 132 I HN -0.162 nan 8.210 nan 0.000 0.409 133 K N 0.188 120.711 120.400 0.205 0.000 2.057 133 K HA -0.160 4.156 4.320 -0.006 0.000 0.207 133 K C 2.179 178.858 176.600 0.132 0.000 1.049 133 K CA 1.917 58.391 56.287 0.311 0.000 0.931 133 K CB -0.246 32.419 32.500 0.276 0.000 0.714 133 K HN 0.396 nan 8.250 nan 0.000 0.440 134 I N -0.430 120.131 120.570 -0.015 0.000 2.179 134 I HA -0.283 3.883 4.170 -0.006 0.000 0.242 134 I C 1.872 177.886 176.117 -0.172 0.000 1.088 134 I CA 1.549 62.739 61.300 -0.183 0.000 1.357 134 I CB -0.218 37.542 38.000 -0.400 0.000 1.051 134 I HN 0.346 nan 8.210 nan 0.000 0.409 135 W N 0.259 121.584 121.300 0.043 0.000 2.418 135 W HA -0.144 4.512 4.660 -0.007 0.000 0.292 135 W C 2.713 179.239 176.519 0.011 0.000 1.213 135 W CA 0.906 58.265 57.345 0.023 0.000 1.283 135 W CB -0.726 28.743 29.460 0.014 0.000 1.119 135 W HN -0.039 nan 8.180 nan 0.000 0.542 136 T N -0.306 114.391 114.554 0.239 0.000 2.746 136 T HA -0.197 4.150 4.350 -0.006 0.000 0.267 136 T C 1.818 176.480 174.700 -0.062 0.000 1.039 136 T CA 1.808 63.976 62.100 0.113 0.000 1.142 136 T CB -0.520 68.452 68.868 0.173 0.000 0.866 136 T HN 0.011 nan 8.240 nan 0.000 0.444 137 S N 1.243 116.924 115.700 -0.032 0.000 2.348 137 S HA -0.080 4.386 4.470 -0.006 0.000 0.221 137 S C 2.087 176.572 174.600 -0.191 0.000 1.033 137 S CA 1.079 59.211 58.200 -0.113 0.000 1.010 137 S CB -0.195 63.033 63.200 0.047 0.000 0.891 137 S HN 0.524 nan 8.310 nan 0.000 0.442 138 K N 1.097 121.465 120.400 -0.053 0.000 2.032 138 K HA -0.157 4.159 4.320 -0.006 0.000 0.209 138 K C 2.469 179.043 176.600 -0.043 0.000 1.048 138 K CA 1.444 57.725 56.287 -0.009 0.000 0.927 138 K CB -0.230 32.331 32.500 0.102 0.000 0.712 138 K HN 0.383 nan 8.250 nan 0.000 0.441 139 Q N -0.176 119.614 119.800 -0.018 0.000 2.084 139 Q HA -0.118 4.218 4.340 -0.006 0.000 0.202 139 Q C 2.333 178.179 176.000 -0.257 0.000 0.978 139 Q CA 1.518 57.286 55.803 -0.058 0.000 0.844 139 Q CB -0.280 28.494 28.738 0.060 0.000 0.898 139 Q HN 0.501 nan 8.270 nan 0.000 0.426 140 G N 0.906 109.405 108.800 -0.502 0.000 2.421 140 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.216 140 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.216 140 G C 1.060 175.565 174.900 -0.657 0.000 1.171 140 G CA 0.900 45.435 45.100 -0.943 0.000 0.775 140 G HN 0.319 nan 8.290 nan 0.000 0.543 141 E N 0.029 119.938 120.200 -0.484 0.000 2.058 141 E HA -0.089 4.257 4.350 -0.006 0.000 0.194 141 E C 2.765 179.330 176.600 -0.058 0.000 0.997 141 E CA 0.800 57.151 56.400 -0.083 0.000 0.801 141 E CB -0.373 29.319 29.700 -0.012 0.000 0.746 141 E HN 0.393 nan 8.360 nan 0.000 0.450 142 G N 1.248 109.995 108.800 -0.088 0.000 2.418 142 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.217 142 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.217 142 G C 1.529 176.376 174.900 -0.090 0.000 1.158 142 G CA 0.853 45.913 45.100 -0.067 0.000 0.771 142 G HN 0.161 nan 8.290 nan 0.000 0.545 143 M N 0.335 119.857 119.600 -0.131 0.000 2.080 143 M HA -0.080 4.396 4.480 -0.006 0.000 0.260 143 M C 2.478 178.715 176.300 -0.104 0.000 1.068 143 M CA 1.543 56.760 55.300 -0.138 0.000 1.109 143 M CB -0.210 32.297 32.600 -0.156 0.000 1.342 143 M HN 0.087 nan 8.290 nan 0.000 0.405 144 V N 1.015 120.901 119.914 -0.047 0.000 2.343 144 V HA -0.284 3.833 4.120 -0.006 0.000 0.247 144 V C 2.310 178.394 176.094 -0.016 0.000 1.051 144 V CA 1.917 64.218 62.300 0.001 0.000 1.036 144 V CB -0.709 31.184 31.823 0.117 0.000 0.654 144 V HN 0.509 nan 8.190 nan 0.000 0.451 145 K N -0.341 120.050 120.400 -0.014 0.000 2.044 145 K HA -0.198 4.118 4.320 -0.006 0.000 0.210 145 K C 2.065 178.638 176.600 -0.045 0.000 1.049 145 K CA 1.614 57.891 56.287 -0.017 0.000 0.927 145 K CB -0.361 32.130 32.500 -0.015 0.000 0.713 145 K HN 0.373 nan 8.250 nan 0.000 0.443 146 L N 0.724 121.902 121.223 -0.075 0.000 2.056 146 L HA -0.181 4.155 4.340 -0.006 0.000 0.207 146 L C 2.379 179.157 176.870 -0.154 0.000 1.078 146 L CA 0.966 55.747 54.840 -0.099 0.000 0.749 146 L CB -0.368 41.630 42.059 -0.102 0.000 0.901 146 L HN 0.174 nan 8.230 nan 0.000 0.433 147 L N -0.506 120.585 121.223 -0.220 0.000 2.056 147 L HA -0.205 4.132 4.340 -0.006 0.000 0.207 147 L C 2.232 178.923 176.870 -0.297 0.000 1.078 147 L CA 0.954 55.543 54.840 -0.418 0.000 0.749 147 L CB -0.568 41.052 42.059 -0.733 0.000 0.901 147 L HN 0.274 nan 8.230 nan 0.000 0.433 148 D N -0.234 120.150 120.400 -0.028 0.000 2.149 148 D HA -0.178 4.458 4.640 -0.006 0.000 0.198 148 D C 2.163 178.479 176.300 0.026 0.000 0.990 148 D CA 1.032 55.119 54.000 0.145 0.000 0.839 148 D CB -0.035 40.832 40.800 0.113 0.000 0.948 148 D HN 0.282 nan 8.370 nan 0.000 0.460 149 E N 0.349 120.528 120.200 -0.036 0.000 2.046 149 E HA -0.021 4.325 4.350 -0.006 0.000 0.190 149 E C 2.561 179.105 176.600 -0.093 0.000 0.982 149 E CA 0.141 56.511 56.400 -0.050 0.000 0.800 149 E CB -0.513 29.160 29.700 -0.046 0.000 0.756 149 E HN 0.315 nan 8.360 nan 0.000 0.449 150 L N 0.300 121.417 121.223 -0.178 0.000 2.046 150 L HA -0.069 4.267 4.340 -0.006 0.000 0.208 150 L C 1.385 178.004 176.870 -0.420 0.000 1.077 150 L CA 0.973 55.613 54.840 -0.333 0.000 0.747 150 L CB 0.050 41.808 42.059 -0.501 0.000 0.896 150 L HN -0.058 nan 8.230 nan 0.000 0.432 151 S N -0.695 114.833 115.700 -0.287 0.000 2.060 151 S HA 0.276 4.742 4.470 -0.006 0.000 0.156 151 S C -1.650 173.002 174.600 0.087 0.000 1.690 151 S CA -1.385 56.751 58.200 -0.107 0.000 1.238 151 S CB 0.533 63.684 63.200 -0.083 0.000 1.150 151 S HN -0.038 nan 8.310 nan 0.000 0.437 152 P HA -0.071 nan 4.420 nan 0.000 0.218 152 P C 0.752 178.059 177.300 0.012 0.000 1.149 152 P CA 1.010 64.128 63.100 0.030 0.000 0.817 152 P CB 0.055 31.759 31.700 0.008 0.000 0.785 153 N N -0.427 118.285 118.700 0.019 0.000 2.550 153 N HA -0.048 4.689 4.740 -0.006 0.000 0.186 153 N C 1.374 176.870 175.510 -0.022 0.000 1.110 153 N CA 1.434 54.485 53.050 0.001 0.000 0.912 153 N CB -0.675 37.819 38.487 0.013 0.000 0.968 153 N HN 0.361 nan 8.380 nan 0.000 0.448 154 T N -3.649 110.891 114.554 -0.023 0.000 3.044 154 T HA 0.509 4.855 4.350 -0.006 0.000 0.260 154 T C 0.784 175.198 174.700 -0.478 0.000 1.019 154 T CA -0.395 61.633 62.100 -0.121 0.000 0.921 154 T CB 0.317 69.220 68.868 0.060 0.000 1.053 154 T HN 0.091 nan 8.240 nan 0.000 0.533 155 A N 2.714 125.324 122.820 -0.350 0.000 2.346 155 A HA 0.563 4.879 4.320 -0.006 0.000 0.255 155 A C -1.978 175.446 177.584 -0.267 0.000 1.113 155 A CA -1.219 50.582 52.037 -0.393 0.000 0.798 155 A CB -0.970 17.999 19.000 -0.052 0.000 1.073 155 A HN 0.323 nan 8.150 nan 0.000 0.502 156 P HA -0.175 nan 4.420 nan 0.000 0.237 156 P C -0.688 176.474 177.300 -0.230 0.000 1.046 156 P CA 1.402 64.421 63.100 -0.134 0.000 0.791 156 P CB -0.593 31.059 31.700 -0.080 0.000 0.660 157 H N 2.252 121.318 119.070 -0.008 0.000 2.472 157 H HA 0.479 5.030 4.556 -0.007 0.000 0.335 157 H C 0.714 176.041 175.328 -0.001 0.000 1.136 157 H CA -0.304 55.748 56.048 0.008 0.000 1.264 157 H CB 2.088 31.857 29.762 0.011 0.000 1.486 157 H HN 0.318 nan 8.280 nan 0.000 0.517 158 K N 2.380 122.851 120.400 0.118 0.000 2.501 158 K HA 0.184 4.500 4.320 -0.006 0.000 0.252 158 K C -1.354 175.219 176.600 -0.045 0.000 0.934 158 K CA -0.780 55.478 56.287 -0.049 0.000 0.797 158 K CB 1.711 34.106 32.500 -0.174 0.000 1.270 158 K HN 0.548 nan 8.250 nan 0.000 0.431 159 Y N 1.511 121.706 120.300 -0.175 0.000 2.352 159 Y HA 0.557 5.103 4.550 -0.007 0.000 0.326 159 Y C -1.540 174.157 175.900 -0.337 0.000 1.166 159 Y CA -0.702 57.334 58.100 -0.106 0.000 1.182 159 Y CB 0.696 39.123 38.460 -0.056 0.000 1.216 159 Y HN 0.354 nan 8.280 nan 0.000 0.474 160 Y N 3.415 123.735 120.300 0.034 0.000 2.462 160 Y HA 0.548 5.094 4.550 -0.007 0.000 0.346 160 Y C -0.466 175.466 175.900 0.053 0.000 0.976 160 Y CA -1.627 56.447 58.100 -0.043 0.000 1.044 160 Y CB 1.664 40.097 38.460 -0.044 0.000 1.230 160 Y HN 0.566 nan 8.280 nan 0.000 0.455 161 I N 2.410 123.039 120.570 0.099 0.000 2.342 161 I HA 0.471 4.637 4.170 -0.006 0.000 0.291 161 I C 0.494 176.494 176.117 -0.195 0.000 1.010 161 I CA -0.293 60.919 61.300 -0.147 0.000 1.308 161 I CB 1.048 38.829 38.000 -0.366 0.000 1.400 161 I HN 0.874 nan 8.210 nan 0.000 0.488 162 G N 6.971 115.655 108.800 -0.193 0.000 3.039 162 G HA2 0.516 4.472 3.960 -0.006 0.000 0.329 162 G HA3 0.516 4.472 3.960 -0.006 0.000 0.329 162 G C -0.677 174.178 174.900 -0.075 0.000 1.361 162 G CA -0.330 44.708 45.100 -0.103 0.000 1.088 162 G HN 0.404 nan 8.290 nan 0.000 0.501 163 F N 0.866 120.835 119.950 0.032 0.000 2.389 163 F HA 0.332 4.855 4.527 -0.006 0.000 0.337 163 F C 1.742 177.502 175.800 -0.066 0.000 1.112 163 F CA -1.131 56.874 58.000 0.007 0.000 1.192 163 F CB 1.856 40.873 39.000 0.028 0.000 1.185 163 F HN 0.404 nan 8.300 nan 0.000 0.552 164 R N 1.479 122.022 120.500 0.071 0.000 2.090 164 R HA -0.063 4.273 4.340 -0.006 0.000 0.228 164 R C 0.531 176.565 176.300 -0.444 0.000 1.110 164 R CA 1.785 57.688 56.100 -0.328 0.000 0.973 164 R CB -0.292 29.652 30.300 -0.593 0.000 0.869 164 R HN 0.749 nan 8.270 nan 0.000 0.440 165 Y N -1.371 119.015 120.300 0.144 0.000 2.563 165 Y HA 0.297 4.843 4.550 -0.006 0.000 0.250 165 Y C -0.323 175.648 175.900 0.118 0.000 1.126 165 Y CA -0.594 57.573 58.100 0.112 0.000 1.231 165 Y CB 1.204 39.743 38.460 0.131 0.000 1.288 165 Y HN -0.140 nan 8.280 nan 0.000 0.537 166 V N -4.234 115.783 119.914 0.171 0.000 3.159 166 V HA 0.483 4.599 4.120 -0.006 0.000 0.308 166 V C -0.178 175.950 176.094 0.057 0.000 1.190 166 V CA -1.390 60.933 62.300 0.039 0.000 1.037 166 V CB 1.304 33.111 31.823 -0.025 0.000 1.060 166 V HN -0.003 nan 8.190 nan 0.000 0.437 167 H N 1.863 121.047 119.070 0.189 0.000 2.998 167 H HA 0.160 4.712 4.556 -0.006 0.000 0.353 167 H C -2.143 173.350 175.328 0.276 0.000 1.099 167 H CA -0.103 56.052 56.048 0.178 0.000 1.393 167 H CB 0.103 29.931 29.762 0.110 0.000 1.343 167 H HN 0.613 nan 8.280 nan 0.000 0.609 168 P HA -0.150 nan 4.420 nan 0.000 0.247 168 P C 0.078 177.448 177.300 0.117 0.000 1.115 168 P CA 0.664 63.859 63.100 0.158 0.000 0.799 168 P CB -0.174 31.548 31.700 0.036 0.000 0.721 169 L N 3.087 124.381 121.223 0.118 0.000 2.452 169 L HA 0.028 4.364 4.340 -0.006 0.000 0.267 169 L C 2.224 179.096 176.870 0.004 0.000 1.188 169 L CA -0.158 54.712 54.840 0.050 0.000 0.821 169 L CB -0.216 41.854 42.059 0.017 0.000 1.102 169 L HN 0.321 nan 8.230 nan 0.000 0.470 170 T N 0.040 114.579 114.554 -0.024 0.000 2.653 170 T HA -0.236 4.111 4.350 -0.006 0.000 0.268 170 T C 1.537 176.147 174.700 -0.149 0.000 1.035 170 T CA 1.922 63.983 62.100 -0.064 0.000 1.154 170 T CB -0.178 68.648 68.868 -0.069 0.000 0.862 170 T HN 0.581 nan 8.240 nan 0.000 0.441 171 E N 1.064 121.177 120.200 -0.145 0.000 2.110 171 E HA -0.098 4.248 4.350 -0.006 0.000 0.193 171 E C 2.321 178.787 176.600 -0.224 0.000 0.988 171 E CA 1.089 57.349 56.400 -0.233 0.000 0.804 171 E CB -0.217 29.493 29.700 0.017 0.000 0.745 171 E HN 0.627 nan 8.360 nan 0.000 0.458 172 E N 0.405 120.565 120.200 -0.066 0.000 2.072 172 E HA -0.156 4.190 4.350 -0.006 0.000 0.191 172 E C 2.100 178.669 176.600 -0.052 0.000 0.985 172 E CA 0.953 57.343 56.400 -0.016 0.000 0.801 172 E CB -0.191 29.550 29.700 0.068 0.000 0.750 172 E HN 0.284 nan 8.360 nan 0.000 0.452 173 A N 1.339 124.123 122.820 -0.060 0.000 1.908 173 A HA -0.187 4.130 4.320 -0.006 0.000 0.218 173 A C 2.197 179.675 177.584 -0.178 0.000 1.181 173 A CA 1.189 53.196 52.037 -0.050 0.000 0.627 173 A CB -0.629 18.365 19.000 -0.010 0.000 0.818 173 A HN 0.152 nan 8.150 nan 0.000 0.445 174 I N -0.890 119.522 120.570 -0.263 0.000 2.315 174 I HA -0.209 3.958 4.170 -0.006 0.000 0.248 174 I C 2.543 178.499 176.117 -0.268 0.000 1.117 174 I CA 1.482 62.599 61.300 -0.305 0.000 1.404 174 I CB -0.358 37.249 38.000 -0.655 0.000 1.071 174 I HN 0.488 nan 8.210 nan 0.000 0.419 175 E N 0.926 120.966 120.200 -0.266 0.000 2.106 175 E HA -0.255 4.091 4.350 -0.006 0.000 0.192 175 E C 2.100 178.692 176.600 -0.014 0.000 0.984 175 E CA 1.004 57.377 56.400 -0.045 0.000 0.806 175 E CB 0.100 29.817 29.700 0.028 0.000 0.750 175 E HN 0.425 nan 8.360 nan 0.000 0.458 176 E N 0.108 120.286 120.200 -0.036 0.000 2.072 176 E HA -0.180 4.167 4.350 -0.006 0.000 0.191 176 E C 2.147 178.736 176.600 -0.019 0.000 0.985 176 E CA 0.892 57.304 56.400 0.021 0.000 0.801 176 E CB 0.006 29.771 29.700 0.108 0.000 0.750 176 E HN 0.290 nan 8.360 nan 0.000 0.452 177 M N 0.575 120.022 119.600 -0.254 0.000 2.108 177 M HA -0.183 4.294 4.480 -0.006 0.000 0.261 177 M C 2.152 178.381 176.300 -0.118 0.000 1.066 177 M CA 1.446 56.513 55.300 -0.389 0.000 1.107 177 M CB -0.246 31.972 32.600 -0.637 0.000 1.356 177 M HN 0.015 nan 8.290 nan 0.000 0.406 178 E N 0.127 120.310 120.200 -0.028 0.000 2.051 178 E HA -0.191 4.155 4.350 -0.006 0.000 0.192 178 E C 2.104 178.732 176.600 0.047 0.000 0.991 178 E CA 1.227 57.663 56.400 0.060 0.000 0.799 178 E CB -0.283 29.507 29.700 0.150 0.000 0.748 178 E HN 0.460 nan 8.360 nan 0.000 0.449 179 R N 0.732 121.257 120.500 0.042 0.000 2.096 179 R HA -0.126 4.210 4.340 -0.006 0.000 0.235 179 R C 1.540 177.862 176.300 0.036 0.000 1.127 179 R CA 1.411 57.536 56.100 0.042 0.000 0.968 179 R CB 0.086 30.412 30.300 0.043 0.000 0.861 179 R HN 0.042 nan 8.270 nan 0.000 0.440 180 D N -0.809 119.616 120.400 0.041 0.000 2.371 180 D HA 0.028 4.664 4.640 -0.006 0.000 0.221 180 D C 0.700 177.014 176.300 0.024 0.000 0.986 180 D CA 1.121 55.150 54.000 0.047 0.000 0.899 180 D CB 0.108 40.970 40.800 0.103 0.000 0.902 180 D HN 0.453 nan 8.370 nan 0.000 0.530 181 G N 1.178 109.987 108.800 0.015 0.000 2.273 181 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.280 181 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.280 181 G C 0.241 175.133 174.900 -0.014 0.000 1.047 181 G CA -0.045 45.058 45.100 0.004 0.000 0.869 181 G HN 0.329 nan 8.290 nan 0.000 0.502 182 L N -0.699 120.506 121.223 -0.029 0.000 2.483 182 L HA 0.205 4.541 4.340 -0.006 0.000 0.276 182 L C 1.799 178.626 176.870 -0.073 0.000 1.213 182 L CA -0.052 54.756 54.840 -0.053 0.000 0.843 182 L CB 0.384 42.392 42.059 -0.084 0.000 1.107 182 L HN 0.335 nan 8.230 nan 0.000 0.487 183 E N 1.682 121.838 120.200 -0.073 0.000 2.076 183 E HA -0.069 4.277 4.350 -0.006 0.000 0.190 183 E C 0.255 176.790 176.600 -0.107 0.000 0.979 183 E CA 0.757 57.112 56.400 -0.075 0.000 0.807 183 E CB 0.230 29.893 29.700 -0.062 0.000 0.761 183 E HN 0.520 nan 8.360 nan 0.000 0.454 184 R N -0.361 120.063 120.500 -0.127 0.000 2.740 184 R HA 0.702 5.039 4.340 -0.006 0.000 0.273 184 R C -1.674 174.471 176.300 -0.259 0.000 0.998 184 R CA -0.809 55.185 56.100 -0.177 0.000 0.900 184 R CB 1.689 31.933 30.300 -0.095 0.000 1.223 184 R HN -0.064 nan 8.270 nan 0.000 0.466 185 A N 3.768 126.309 122.820 -0.464 0.000 2.343 185 A HA 0.640 4.956 4.320 -0.006 0.000 0.316 185 A C -0.760 176.611 177.584 -0.355 0.000 1.104 185 A CA -0.970 50.631 52.037 -0.727 0.000 0.768 185 A CB 0.955 18.797 19.000 -1.929 0.000 1.213 185 A HN 0.687 nan 8.150 nan 0.000 0.456 186 I N 2.321 122.855 120.570 -0.060 0.000 2.382 186 I HA 0.453 4.619 4.170 -0.006 0.000 0.286 186 I C 0.582 176.898 176.117 0.332 0.000 1.002 186 I CA -0.505 60.907 61.300 0.186 0.000 1.135 186 I CB 1.984 40.047 38.000 0.105 0.000 1.288 186 I HN 0.710 nan 8.210 nan 0.000 0.448 187 A N 7.554 130.689 122.820 0.524 0.000 2.437 187 A HA 0.336 4.652 4.320 -0.006 0.000 0.303 187 A C -0.639 177.151 177.584 0.343 0.000 1.324 187 A CA -0.019 52.325 52.037 0.512 0.000 0.983 187 A CB -0.248 19.084 19.000 0.552 0.000 1.142 187 A HN 0.744 nan 8.150 nan 0.000 0.541 188 F N 3.923 123.955 119.950 0.137 0.000 2.359 188 F HA 0.257 4.782 4.527 -0.004 0.000 0.370 188 F C 0.746 176.628 175.800 0.137 0.000 1.077 188 F CA -0.681 57.353 58.000 0.058 0.000 1.136 188 F CB 0.746 39.728 39.000 -0.030 0.000 1.387 188 F HN 0.522 nan 8.300 nan 0.000 0.468 189 T N 3.585 118.410 114.554 0.452 0.000 2.940 189 T HA -0.010 4.336 4.350 -0.006 0.000 0.309 189 T C 0.846 175.707 174.700 0.269 0.000 1.056 189 T CA -0.107 62.193 62.100 0.334 0.000 1.137 189 T CB 0.919 70.037 68.868 0.416 0.000 0.976 189 T HN 0.651 nan 8.240 nan 0.000 0.547 190 Q N 3.160 122.995 119.800 0.058 0.000 2.246 190 Q HA 0.114 4.450 4.340 -0.006 0.000 0.202 190 Q C -0.871 175.023 176.000 -0.176 0.000 0.883 190 Q CA 0.254 56.055 55.803 -0.003 0.000 0.952 190 Q CB 0.216 28.871 28.738 -0.138 0.000 1.078 190 Q HN 0.737 nan 8.270 nan 0.000 0.493 191 Y N 0.783 121.145 120.300 0.103 0.000 2.454 191 Y HA 0.206 4.752 4.550 -0.007 0.000 0.345 191 Y C -1.373 174.391 175.900 -0.228 0.000 0.970 191 Y CA -2.320 55.765 58.100 -0.024 0.000 1.204 191 Y CB 1.029 39.504 38.460 0.025 0.000 1.122 191 Y HN 0.023 nan 8.280 nan 0.000 0.514 192 P HA -0.164 nan 4.420 nan 0.000 0.219 192 P C -0.517 176.616 177.300 -0.278 0.000 1.146 192 P CA 1.399 63.886 63.100 -1.021 0.000 0.808 192 P CB 0.290 31.444 31.700 -0.910 0.000 0.779 193 Q N -1.455 118.346 119.800 0.002 0.000 2.333 193 Q HA 0.333 4.669 4.340 -0.006 0.000 0.265 193 Q C -0.903 175.284 176.000 0.311 0.000 0.989 193 Q CA -0.675 55.222 55.803 0.156 0.000 0.842 193 Q CB 0.803 29.600 28.738 0.099 0.000 1.262 193 Q HN 0.095 nan 8.270 nan 0.000 0.451 194 Y N 1.554 121.959 120.300 0.175 0.000 2.402 194 Y HA 0.350 4.897 4.550 -0.005 0.000 0.333 194 Y C -0.212 175.779 175.900 0.153 0.000 1.076 194 Y CA 0.300 58.486 58.100 0.145 0.000 1.299 194 Y CB 0.770 39.297 38.460 0.112 0.000 1.197 194 Y HN 0.609 nan 8.280 nan 0.000 0.517 195 S N 4.296 119.780 115.700 -0.360 0.000 2.536 195 S HA 0.284 4.750 4.470 -0.006 0.000 0.298 195 S C 0.393 174.598 174.600 -0.658 0.000 1.083 195 S CA -0.922 57.059 58.200 -0.365 0.000 0.995 195 S CB 0.734 63.612 63.200 -0.537 0.000 1.058 195 S HN 0.967 nan 8.310 nan 0.000 0.488 196 C N 2.610 121.715 119.300 -0.325 0.000 2.419 196 C HA 0.007 4.463 4.460 -0.006 0.000 0.283 196 C C 2.601 177.444 174.990 -0.245 0.000 1.373 196 C CA 0.996 59.876 59.018 -0.230 0.000 1.781 196 C CB -1.812 25.918 27.740 -0.016 0.000 1.886 196 C HN 0.927 nan 8.230 nan 0.000 0.520 197 S N 0.293 115.820 115.700 -0.289 0.000 2.548 197 S HA -0.017 4.449 4.470 -0.006 0.000 0.215 197 S C 1.196 175.609 174.600 -0.312 0.000 0.976 197 S CA 1.047 59.095 58.200 -0.252 0.000 0.908 197 S CB -0.464 62.591 63.200 -0.242 0.000 0.781 197 S HN 0.777 nan 8.310 nan 0.000 0.519 198 T N -1.022 113.255 114.554 -0.462 0.000 3.556 198 T HA 0.141 4.487 4.350 -0.006 0.000 0.204 198 T C 1.757 176.248 174.700 -0.349 0.000 0.896 198 T CA 0.874 62.635 62.100 -0.565 0.000 1.380 198 T CB -1.168 66.978 68.868 -1.203 0.000 1.584 198 T HN 0.090 nan 8.240 nan 0.000 0.411 199 T N 1.771 116.105 114.554 -0.366 0.000 2.665 199 T HA -0.001 4.345 4.350 -0.006 0.000 0.268 199 T C 2.175 176.774 174.700 -0.168 0.000 1.035 199 T CA 1.839 63.847 62.100 -0.152 0.000 1.151 199 T CB -1.272 67.505 68.868 -0.151 0.000 0.862 199 T HN 0.639 nan 8.240 nan 0.000 0.438 200 G N 0.605 109.166 108.800 -0.399 0.000 2.446 200 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.217 200 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.217 200 G C 1.858 176.742 174.900 -0.027 0.000 1.168 200 G CA 1.374 46.405 45.100 -0.115 0.000 0.771 200 G HN 0.545 nan 8.290 nan 0.000 0.551 201 S N 0.179 115.831 115.700 -0.080 0.000 2.370 201 S HA -0.142 4.324 4.470 -0.006 0.000 0.226 201 S C 2.622 177.208 174.600 -0.024 0.000 1.033 201 S CA 2.052 60.228 58.200 -0.041 0.000 1.011 201 S CB -0.503 62.664 63.200 -0.056 0.000 0.852 201 S HN 0.284 nan 8.310 nan 0.000 0.457 202 S N 1.201 116.891 115.700 -0.017 0.000 2.370 202 S HA 0.019 4.485 4.470 -0.006 0.000 0.226 202 S C 1.766 176.405 174.600 0.066 0.000 1.033 202 S CA 1.574 59.788 58.200 0.025 0.000 1.011 202 S CB -0.485 62.766 63.200 0.085 0.000 0.852 202 S HN 0.531 nan 8.310 nan 0.000 0.457 203 L N 1.468 122.757 121.223 0.109 0.000 2.109 203 L HA -0.087 4.249 4.340 -0.006 0.000 0.207 203 L C 2.125 179.105 176.870 0.183 0.000 1.086 203 L CA 0.739 55.701 54.840 0.203 0.000 0.760 203 L CB -0.800 41.396 42.059 0.228 0.000 0.910 203 L HN 0.230 nan 8.230 nan 0.000 0.437 204 N N 0.984 119.759 118.700 0.125 0.000 2.094 204 N HA -0.200 4.536 4.740 -0.006 0.000 0.191 204 N C 1.926 177.485 175.510 0.083 0.000 1.023 204 N CA 1.721 54.843 53.050 0.121 0.000 0.857 204 N CB -0.404 38.135 38.487 0.087 0.000 1.013 204 N HN 0.341 nan 8.380 nan 0.000 0.426 205 A N 1.091 123.922 122.820 0.018 0.000 1.933 205 A HA -0.073 4.244 4.320 -0.006 0.000 0.218 205 A C 2.337 179.862 177.584 -0.097 0.000 1.175 205 A CA 0.915 52.930 52.037 -0.036 0.000 0.628 205 A CB -0.583 18.384 19.000 -0.054 0.000 0.814 205 A HN 0.234 nan 8.150 nan 0.000 0.444 206 I N -2.046 118.446 120.570 -0.130 0.000 2.233 206 I HA -0.219 3.947 4.170 -0.006 0.000 0.243 206 I C 2.486 178.326 176.117 -0.462 0.000 1.093 206 I CA 1.679 62.796 61.300 -0.305 0.000 1.380 206 I CB -0.550 37.246 38.000 -0.339 0.000 1.067 206 I HN 0.551 nan 8.210 nan 0.000 0.413 207 Y N 2.324 122.262 120.300 -0.604 0.000 2.128 207 Y HA -0.259 4.287 4.550 -0.007 0.000 0.284 207 Y C 2.646 178.334 175.900 -0.353 0.000 1.154 207 Y CA 1.609 59.254 58.100 -0.758 0.000 1.149 207 Y CB -0.368 37.817 38.460 -0.457 0.000 0.976 207 Y HN -0.039 nan 8.280 nan 0.000 0.505 208 R N -1.191 119.026 120.500 -0.473 0.000 2.148 208 R HA -0.183 4.153 4.340 -0.006 0.000 0.227 208 R C 2.091 178.190 176.300 -0.334 0.000 1.103 208 R CA 1.326 57.159 56.100 -0.445 0.000 0.983 208 R CB -0.737 29.479 30.300 -0.140 0.000 0.874 208 R HN 0.531 nan 8.270 nan 0.000 0.451 209 Y N 0.365 120.419 120.300 -0.410 0.000 2.145 209 Y HA -0.275 4.271 4.550 -0.007 0.000 0.286 209 Y C 1.580 177.222 175.900 -0.430 0.000 1.145 209 Y CA 1.565 59.414 58.100 -0.419 0.000 1.148 209 Y CB -0.376 37.768 38.460 -0.527 0.000 0.981 209 Y HN -0.021 nan 8.280 nan 0.000 0.507 210 Y N -0.151 119.980 120.300 -0.282 0.000 2.439 210 Y HA -0.137 4.411 4.550 -0.005 0.000 0.292 210 Y C 2.521 178.230 175.900 -0.319 0.000 1.130 210 Y CA 1.239 59.177 58.100 -0.269 0.000 1.254 210 Y CB -0.420 37.985 38.460 -0.092 0.000 1.000 210 Y HN 0.275 nan 8.280 nan 0.000 0.554 211 N N 0.567 119.070 118.700 -0.329 0.000 2.459 211 N HA -0.101 4.635 4.740 -0.006 0.000 0.181 211 N C 0.944 176.312 175.510 -0.237 0.000 1.046 211 N CA 0.557 53.404 53.050 -0.338 0.000 0.904 211 N CB 0.190 38.293 38.487 -0.641 0.000 0.964 211 N HN 0.470 nan 8.380 nan 0.000 0.444 218 T N -2.507 112.128 114.554 0.135 0.000 3.086 218 T HA 0.374 4.721 4.350 -0.006 0.000 0.250 218 T C 0.694 175.407 174.700 0.023 0.000 1.074 218 T CA 0.001 62.143 62.100 0.071 0.000 0.988 218 T CB -0.250 68.668 68.868 0.083 0.000 0.988 218 T HN 0.424 nan 8.240 nan 0.000 0.530 219 M N 0.461 120.066 119.600 0.009 0.000 2.602 219 M HA 0.670 5.146 4.480 -0.006 0.000 0.312 219 M C -1.018 175.210 176.300 -0.119 0.000 1.181 219 M CA -1.367 53.870 55.300 -0.104 0.000 0.910 219 M CB 1.720 34.181 32.600 -0.233 0.000 1.723 219 M HN -0.391 nan 8.290 nan 0.000 0.459 220 K N 1.602 121.924 120.400 -0.130 0.000 2.349 220 K HA 0.257 4.573 4.320 -0.006 0.000 0.288 220 K C -1.458 175.091 176.600 -0.083 0.000 1.058 220 K CA 0.420 56.663 56.287 -0.073 0.000 0.953 220 K CB 0.066 32.536 32.500 -0.050 0.000 0.997 220 K HN 0.645 nan 8.250 nan 0.000 0.477 221 W N 1.009 122.289 121.300 -0.034 0.000 2.448 221 W HA 0.305 4.961 4.660 -0.007 0.000 0.339 221 W C 0.647 177.290 176.519 0.207 0.000 1.124 221 W CA 0.076 57.478 57.345 0.095 0.000 1.262 221 W CB 1.365 30.857 29.460 0.053 0.000 1.251 221 W HN 0.665 nan 8.180 nan 0.000 0.597 222 S N 0.370 116.488 115.700 0.696 0.000 2.656 222 S HA 0.746 5.212 4.470 -0.006 0.000 0.273 222 S C -1.106 173.845 174.600 0.584 0.000 1.168 222 S CA -0.926 57.663 58.200 0.648 0.000 0.817 222 S CB 1.925 65.405 63.200 0.467 0.000 1.146 222 S HN 0.395 nan 8.310 nan 0.000 0.475 223 T N 0.498 115.198 114.554 0.245 0.000 2.893 223 T HA 0.627 4.973 4.350 -0.006 0.000 0.293 223 T C -1.317 173.289 174.700 -0.156 0.000 1.027 223 T CA -0.783 61.287 62.100 -0.051 0.000 0.988 223 T CB 0.671 69.266 68.868 -0.455 0.000 1.043 223 T HN 0.625 nan 8.240 nan 0.000 0.461 224 I N 5.394 125.805 120.570 -0.264 0.000 2.310 224 I HA 0.268 4.434 4.170 -0.006 0.000 0.287 224 I C 0.998 177.194 176.117 0.131 0.000 1.073 224 I CA -0.431 60.728 61.300 -0.236 0.000 1.216 224 I CB 0.837 38.462 38.000 -0.625 0.000 1.415 224 I HN 0.736 nan 8.210 nan 0.000 0.480 225 D N 6.552 127.043 120.400 0.152 0.000 2.367 225 D HA 0.020 4.657 4.640 -0.006 0.000 0.207 225 D C 0.564 177.108 176.300 0.407 0.000 1.034 225 D CA 0.020 54.173 54.000 0.256 0.000 0.861 225 D CB 0.719 41.593 40.800 0.123 0.000 0.943 225 D HN 0.551 nan 8.370 nan 0.000 0.515 226 R N -0.704 120.045 120.500 0.415 0.000 2.690 226 R HA 0.388 4.725 4.340 -0.006 0.000 0.269 226 R C -1.613 175.027 176.300 0.568 0.000 1.037 226 R CA -1.025 55.340 56.100 0.441 0.000 0.877 226 R CB 0.484 30.958 30.300 0.290 0.000 1.255 226 R HN 0.154 nan 8.270 nan 0.000 0.467 227 W N 0.292 121.719 121.300 0.211 0.000 0.667 227 W HA 0.241 4.898 4.660 -0.006 0.000 0.318 227 W C -2.750 173.899 176.519 0.217 0.000 0.864 227 W CA -1.405 56.064 57.345 0.206 0.000 1.195 227 W CB -0.244 29.343 29.460 0.212 0.000 1.170 227 W HN 0.499 nan 8.180 nan 0.000 0.511 228 P HA -0.053 nan 4.420 nan 0.000 0.229 228 P C 1.265 178.633 177.300 0.113 0.000 1.160 228 P CA 1.936 65.067 63.100 0.052 0.000 0.777 228 P CB 0.137 31.866 31.700 0.048 0.000 0.814 229 T N -5.416 109.253 114.554 0.192 0.000 3.288 229 T HA 0.057 4.403 4.350 -0.006 0.000 0.293 229 T C 0.522 175.371 174.700 0.248 0.000 1.008 229 T CA -0.514 61.692 62.100 0.176 0.000 0.929 229 T CB -1.173 67.759 68.868 0.106 0.000 1.152 229 T HN 0.078 nan 8.240 nan 0.000 0.517 230 H N 3.056 122.299 119.070 0.288 0.000 3.167 230 H HA -0.075 4.477 4.556 -0.007 0.000 0.306 230 H C 1.780 177.227 175.328 0.199 0.000 0.965 230 H CA 1.192 57.410 56.048 0.282 0.000 1.408 230 H CB 0.675 30.650 29.762 0.356 0.000 1.406 230 H HN 0.594 nan 8.280 nan 0.000 0.576 231 H N 5.081 123.946 119.070 -0.342 0.000 2.422 231 H HA -0.128 4.424 4.556 -0.006 0.000 0.298 231 H C 1.504 176.821 175.328 -0.019 0.000 1.098 231 H CA 1.458 57.409 56.048 -0.161 0.000 1.315 231 H CB -0.010 29.633 29.762 -0.198 0.000 1.382 231 H HN 0.583 nan 8.280 nan 0.000 0.523 232 L N -0.091 120.818 121.223 -0.522 0.000 2.307 232 L HA -0.030 4.307 4.340 -0.006 0.000 0.211 232 L C 2.776 179.713 176.870 0.113 0.000 1.099 232 L CA 0.236 54.983 54.840 -0.155 0.000 0.816 232 L CB -0.248 41.717 42.059 -0.157 0.000 0.952 232 L HN 0.144 nan 8.230 nan 0.000 0.455 233 L N 0.539 121.956 121.223 0.323 0.000 1.971 233 L HA -0.267 4.069 4.340 -0.006 0.000 0.215 233 L C 2.461 179.430 176.870 0.164 0.000 1.072 233 L CA 1.973 56.991 54.840 0.296 0.000 0.758 233 L CB -0.440 41.917 42.059 0.497 0.000 0.889 233 L HN 0.055 nan 8.230 nan 0.000 0.433 234 I N -0.392 120.311 120.570 0.221 0.000 2.163 234 I HA -0.349 3.818 4.170 -0.006 0.000 0.243 234 I C 2.601 178.806 176.117 0.147 0.000 1.085 234 I CA 1.762 63.191 61.300 0.214 0.000 1.347 234 I CB -1.510 36.572 38.000 0.137 0.000 1.044 234 I HN 0.578 nan 8.210 nan 0.000 0.408 235 Q N 0.093 119.943 119.800 0.083 0.000 2.096 235 Q HA -0.229 4.107 4.340 -0.006 0.000 0.204 235 Q C 2.620 178.635 176.000 0.025 0.000 0.982 235 Q CA 2.465 58.300 55.803 0.054 0.000 0.850 235 Q CB -0.013 28.749 28.738 0.040 0.000 0.901 235 Q HN 0.539 nan 8.270 nan 0.000 0.422 236 C N -0.226 119.044 119.300 -0.049 0.000 2.413 236 C HA -0.157 4.299 4.460 -0.006 0.000 0.276 236 C C 2.298 177.121 174.990 -0.277 0.000 1.236 236 C CA 0.736 59.620 59.018 -0.222 0.000 1.735 236 C CB -1.304 26.215 27.740 -0.368 0.000 2.031 236 C HN 0.560 nan 8.230 nan 0.000 0.474 237 F N 1.320 121.202 119.950 -0.114 0.000 2.102 237 F HA -0.134 4.389 4.527 -0.007 0.000 0.298 237 F C 2.627 178.431 175.800 0.006 0.000 1.105 237 F CA 1.238 59.197 58.000 -0.069 0.000 1.239 237 F CB -0.623 38.370 39.000 -0.012 0.000 0.991 237 F HN 0.159 nan 8.300 nan 0.000 0.474 238 A N 0.268 123.214 122.820 0.211 0.000 1.873 238 A HA -0.258 4.058 4.320 -0.006 0.000 0.218 238 A C 1.879 179.526 177.584 0.106 0.000 1.193 238 A CA 2.262 54.373 52.037 0.123 0.000 0.629 238 A CB -0.997 18.049 19.000 0.076 0.000 0.826 238 A HN 0.304 nan 8.150 nan 0.000 0.447 239 D N -0.990 119.474 120.400 0.106 0.000 2.133 239 D HA -0.177 4.459 4.640 -0.006 0.000 0.192 239 D C 1.746 178.156 176.300 0.185 0.000 1.001 239 D CA 1.846 55.924 54.000 0.129 0.000 0.844 239 D CB -0.472 40.415 40.800 0.146 0.000 0.944 239 D HN 0.629 nan 8.370 nan 0.000 0.447 240 H N -0.305 118.770 119.070 0.009 0.000 2.403 240 H HA 0.135 4.688 4.556 -0.006 0.000 0.298 240 H C 2.248 177.575 175.328 -0.003 0.000 1.059 240 H CA 0.341 56.386 56.048 -0.006 0.000 1.363 240 H CB -0.280 29.480 29.762 -0.004 0.000 1.410 240 H HN 0.161 nan 8.280 nan 0.000 0.528 241 I N -0.083 120.575 120.570 0.147 0.000 2.142 241 I HA -0.271 3.895 4.170 -0.006 0.000 0.240 241 I C 2.093 178.221 176.117 0.019 0.000 1.078 241 I CA 1.113 62.448 61.300 0.058 0.000 1.343 241 I CB -0.330 37.690 38.000 0.033 0.000 1.046 241 I HN 0.157 nan 8.210 nan 0.000 0.405 242 L N 0.939 122.174 121.223 0.019 0.000 2.012 242 L HA -0.272 4.064 4.340 -0.006 0.000 0.210 242 L C 2.756 179.594 176.870 -0.053 0.000 1.073 242 L CA 1.730 56.566 54.840 -0.007 0.000 0.748 242 L CB -0.767 41.295 42.059 0.004 0.000 0.891 242 L HN 0.338 nan 8.230 nan 0.000 0.431 243 K N 0.421 120.772 120.400 -0.083 0.000 2.103 243 K HA -0.271 4.045 4.320 -0.006 0.000 0.207 243 K C 1.905 178.282 176.600 -0.372 0.000 1.048 243 K CA 1.992 58.158 56.287 -0.202 0.000 0.930 243 K CB -0.071 32.316 32.500 -0.188 0.000 0.716 243 K HN 0.135 nan 8.250 nan 0.000 0.444 244 E N 1.053 121.129 120.200 -0.207 0.000 2.152 244 E HA -0.035 4.311 4.350 -0.006 0.000 0.192 244 E C 2.072 178.679 176.600 0.011 0.000 0.983 244 E CA 0.777 57.079 56.400 -0.163 0.000 0.818 244 E CB -0.144 29.549 29.700 -0.011 0.000 0.758 244 E HN 0.375 nan 8.360 nan 0.000 0.467 245 L N 0.578 121.847 121.223 0.077 0.000 2.083 245 L HA -0.183 4.153 4.340 -0.006 0.000 0.209 245 L C 1.648 178.622 176.870 0.174 0.000 1.083 245 L CA 1.165 56.121 54.840 0.193 0.000 0.752 245 L CB -0.352 41.727 42.059 0.034 0.000 0.899 245 L HN 0.109 nan 8.230 nan 0.000 0.433 246 D N -0.952 119.453 120.400 0.007 0.000 2.221 246 D HA -0.185 4.451 4.640 -0.006 0.000 0.204 246 D C 1.920 178.293 176.300 0.121 0.000 0.982 246 D CA 1.139 55.146 54.000 0.011 0.000 0.857 246 D CB -0.134 40.622 40.800 -0.074 0.000 0.934 246 D HN 0.370 nan 8.370 nan 0.000 0.475 247 H N -1.202 117.904 119.070 0.060 0.000 2.551 247 H HA 0.126 4.679 4.556 -0.006 0.000 0.266 247 H C 0.292 175.562 175.328 -0.097 0.000 0.977 247 H CA -0.213 55.809 56.048 -0.043 0.000 1.163 247 H CB -0.421 29.266 29.762 -0.126 0.000 1.381 247 H HN 0.116 nan 8.280 nan 0.000 0.581 248 F N 1.644 121.645 119.950 0.085 0.000 2.450 248 F HA 0.223 4.746 4.527 -0.006 0.000 0.339 248 F C -1.488 174.331 175.800 0.033 0.000 1.146 248 F CA -2.395 55.629 58.000 0.041 0.000 1.267 248 F CB 0.096 39.105 39.000 0.015 0.000 1.178 248 F HN -0.094 nan 8.300 nan 0.000 0.585 249 P HA -0.009 nan 4.420 nan 0.000 0.262 249 P C 0.474 177.847 177.300 0.122 0.000 1.182 249 P CA 0.245 63.419 63.100 0.124 0.000 0.761 249 P CB 0.405 32.162 31.700 0.095 0.000 0.795 250 L N 2.976 124.248 121.223 0.083 0.000 2.081 250 L HA -0.237 4.099 4.340 -0.006 0.000 0.212 250 L C 2.221 179.115 176.870 0.041 0.000 1.080 250 L CA 1.744 56.620 54.840 0.061 0.000 0.754 250 L CB -1.248 40.837 42.059 0.044 0.000 0.893 250 L HN 0.478 nan 8.230 nan 0.000 0.433 251 E N 0.213 120.436 120.200 0.038 0.000 2.418 251 E HA -0.174 4.172 4.350 -0.006 0.000 0.197 251 E C 1.145 177.754 176.600 0.016 0.000 1.026 251 E CA 0.848 57.262 56.400 0.023 0.000 0.862 251 E CB -0.148 29.565 29.700 0.022 0.000 0.799 251 E HN 0.480 nan 8.360 nan 0.000 0.518 252 K N 0.738 121.156 120.400 0.030 0.000 2.358 252 K HA 0.153 4.469 4.320 -0.006 0.000 0.197 252 K C 1.794 178.348 176.600 -0.077 0.000 1.025 252 K CA -0.202 56.089 56.287 0.007 0.000 1.104 252 K CB 0.528 33.073 32.500 0.074 0.000 0.855 252 K HN 0.085 nan 8.250 nan 0.000 0.531 253 R N 0.759 121.222 120.500 -0.062 0.000 2.073 253 R HA 0.023 4.359 4.340 -0.006 0.000 0.229 253 R C 1.653 177.862 176.300 -0.151 0.000 1.120 253 R CA 1.197 57.222 56.100 -0.126 0.000 0.967 253 R CB 0.153 30.430 30.300 -0.038 0.000 0.862 253 R HN -0.059 nan 8.270 nan 0.000 0.436 254 S N 0.527 116.175 115.700 -0.087 0.000 2.453 254 S HA -0.117 4.349 4.470 -0.006 0.000 0.231 254 S C 1.428 175.979 174.600 -0.082 0.000 1.005 254 S CA 1.131 59.290 58.200 -0.068 0.000 0.949 254 S CB -0.003 63.175 63.200 -0.036 0.000 0.774 254 S HN 0.359 nan 8.310 nan 0.000 0.510 255 E N 1.265 121.405 120.200 -0.100 0.000 2.435 255 E HA 0.047 4.393 4.350 -0.006 0.000 0.195 255 E C 0.090 176.600 176.600 -0.149 0.000 1.029 255 E CA 0.041 56.382 56.400 -0.097 0.000 0.865 255 E CB -0.005 29.654 29.700 -0.069 0.000 0.833 255 E HN 0.103 nan 8.360 nan 0.000 0.510 256 V N 2.197 121.959 119.914 -0.252 0.000 2.599 256 V HA 0.020 4.136 4.120 -0.006 0.000 0.300 256 V C 0.429 176.397 176.094 -0.209 0.000 1.034 256 V CA 0.237 62.314 62.300 -0.371 0.000 1.115 256 V CB 0.793 32.180 31.823 -0.727 0.000 0.934 256 V HN 0.238 nan 8.190 nan 0.000 0.485 257 V N 5.950 125.771 119.914 -0.154 0.000 2.427 257 V HA 0.611 4.727 4.120 -0.006 0.000 0.286 257 V C -0.224 175.813 176.094 -0.094 0.000 1.034 257 V CA -0.570 61.676 62.300 -0.089 0.000 0.893 257 V CB 1.389 33.177 31.823 -0.057 0.000 0.982 257 V HN 0.637 nan 8.190 nan 0.000 0.452 258 I N 6.227 126.753 120.570 -0.074 0.000 2.312 258 I HA 0.355 4.521 4.170 -0.006 0.000 0.291 258 I C -0.195 175.834 176.117 -0.146 0.000 1.031 258 I CA -0.236 60.962 61.300 -0.170 0.000 1.293 258 I CB 1.177 39.012 38.000 -0.275 0.000 1.403 258 I HN 0.479 nan 8.210 nan 0.000 0.484 259 L N 7.215 128.329 121.223 -0.182 0.000 2.264 259 L HA 0.410 4.746 4.340 -0.006 0.000 0.287 259 L C -0.563 176.181 176.870 -0.209 0.000 1.039 259 L CA -0.489 54.279 54.840 -0.119 0.000 0.829 259 L CB 0.413 42.429 42.059 -0.072 0.000 1.211 259 L HN 0.432 nan 8.230 nan 0.000 0.427 260 F N 1.751 121.638 119.950 -0.105 0.000 2.504 260 F HA 0.140 4.663 4.527 -0.006 0.000 0.369 260 F C 0.946 176.602 175.800 -0.240 0.000 1.082 260 F CA 0.449 58.333 58.000 -0.192 0.000 1.216 260 F CB 1.183 40.032 39.000 -0.252 0.000 1.108 260 F HN 0.339 nan 8.300 nan 0.000 0.554 261 S N 3.042 118.718 115.700 -0.040 0.000 2.552 261 S HA 0.852 5.318 4.470 -0.006 0.000 0.314 261 S C -0.752 173.843 174.600 -0.008 0.000 1.099 261 S CA -0.475 57.690 58.200 -0.058 0.000 1.070 261 S CB 0.701 63.908 63.200 0.012 0.000 0.998 261 S HN 0.785 nan 8.310 nan 0.000 0.474 262 A N 3.692 126.509 122.820 -0.005 0.000 2.401 262 A HA 0.621 4.937 4.320 -0.006 0.000 0.310 262 A C -0.560 177.327 177.584 0.505 0.000 1.075 262 A CA -0.669 51.506 52.037 0.231 0.000 0.746 262 A CB 0.741 19.826 19.000 0.142 0.000 1.277 262 A HN 0.936 nan 8.150 nan 0.000 0.425 263 H N 1.303 120.655 119.070 0.470 0.000 3.001 263 H HA 0.180 4.732 4.556 -0.006 0.000 0.334 263 H C 0.636 176.325 175.328 0.602 0.000 1.034 263 H CA 1.456 57.771 56.048 0.445 0.000 1.420 263 H CB 0.956 30.920 29.762 0.337 0.000 1.405 263 H HN 0.646 nan 8.280 nan 0.000 0.593 264 S N 3.175 119.272 115.700 0.661 0.000 2.655 264 S HA 0.501 4.967 4.470 -0.006 0.000 0.265 264 S C -0.172 174.795 174.600 0.612 0.000 1.240 264 S CA -0.742 57.859 58.200 0.668 0.000 0.986 264 S CB 0.432 63.990 63.200 0.598 0.000 0.985 264 S HN 0.563 nan 8.310 nan 0.000 0.562 265 L N 1.943 123.310 121.223 0.240 0.000 2.370 265 L HA 0.493 4.830 4.340 -0.006 0.000 0.266 265 L C -2.492 174.097 176.870 -0.468 0.000 1.002 265 L CA -2.535 52.217 54.840 -0.147 0.000 0.818 265 L CB 2.152 44.108 42.059 -0.172 0.000 1.325 265 L HN 0.463 nan 8.230 nan 0.000 0.418 266 P HA 0.063 nan 4.420 nan 0.000 0.265 266 P C 0.600 177.630 177.300 -0.449 0.000 1.193 266 P CA -0.225 62.243 63.100 -1.053 0.000 0.765 266 P CB 0.432 31.564 31.700 -0.946 0.000 0.823 267 M N 1.942 121.378 119.600 -0.275 0.000 2.195 267 M HA -0.155 4.321 4.480 -0.006 0.000 0.260 267 M C 1.789 177.999 176.300 -0.149 0.000 1.066 267 M CA 2.026 57.231 55.300 -0.158 0.000 1.089 267 M CB -1.966 30.586 32.600 -0.080 0.000 1.377 267 M HN 0.408 nan 8.290 nan 0.000 0.411 268 S N -0.558 115.039 115.700 -0.171 0.000 2.419 268 S HA -0.061 4.406 4.470 -0.006 0.000 0.233 268 S C 1.989 176.511 174.600 -0.129 0.000 1.016 268 S CA 1.198 59.321 58.200 -0.129 0.000 0.974 268 S CB -0.914 62.214 63.200 -0.120 0.000 0.786 268 S HN 0.303 nan 8.310 nan 0.000 0.492 269 V N 1.417 121.226 119.914 -0.176 0.000 2.346 269 V HA -0.062 4.054 4.120 -0.006 0.000 0.244 269 V C 2.624 178.652 176.094 -0.110 0.000 1.037 269 V CA 1.237 63.447 62.300 -0.151 0.000 1.029 269 V CB -0.723 30.977 31.823 -0.206 0.000 0.663 269 V HN 0.416 nan 8.190 nan 0.000 0.454 270 V N 0.966 120.805 119.914 -0.125 0.000 2.252 270 V HA -0.282 3.835 4.120 -0.006 0.000 0.249 270 V C 2.227 178.283 176.094 -0.063 0.000 1.056 270 V CA 2.337 64.581 62.300 -0.093 0.000 1.022 270 V CB -0.875 30.874 31.823 -0.124 0.000 0.641 270 V HN 0.567 nan 8.190 nan 0.000 0.445 271 N N -0.191 118.469 118.700 -0.067 0.000 2.520 271 N HA -0.121 4.615 4.740 -0.006 0.000 0.185 271 N C 1.872 177.362 175.510 -0.034 0.000 1.068 271 N CA 0.783 53.806 53.050 -0.045 0.000 0.911 271 N CB -0.426 38.034 38.487 -0.046 0.000 0.961 271 N HN 0.530 nan 8.380 nan 0.000 0.446 272 R N 0.204 120.681 120.500 -0.038 0.000 2.161 272 R HA 0.001 4.337 4.340 -0.006 0.000 0.213 272 R C 0.580 176.873 176.300 -0.010 0.000 1.055 272 R CA 1.442 57.527 56.100 -0.026 0.000 0.996 272 R CB 0.223 30.502 30.300 -0.036 0.000 0.901 272 R HN 0.177 nan 8.270 nan 0.000 0.456 273 G N 0.862 109.658 108.800 -0.007 0.000 2.276 273 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.177 273 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.177 273 G C -0.642 174.277 174.900 0.032 0.000 1.017 273 G CA -0.095 45.011 45.100 0.011 0.000 0.750 273 G HN 0.400 nan 8.290 nan 0.000 0.506 274 D N 1.158 121.575 120.400 0.027 0.000 2.487 274 D HA 0.174 4.810 4.640 -0.006 0.000 0.243 274 D C -0.782 175.583 176.300 0.109 0.000 1.154 274 D CA -0.540 53.499 54.000 0.065 0.000 0.876 274 D CB 1.505 42.319 40.800 0.022 0.000 1.161 274 D HN 0.123 nan 8.370 nan 0.000 0.478 275 P HA -0.076 nan 4.420 nan 0.000 0.233 275 P C 0.962 178.388 177.300 0.209 0.000 1.167 275 P CA 0.422 63.627 63.100 0.176 0.000 0.770 275 P CB 0.013 31.839 31.700 0.210 0.000 0.837 276 Y N 2.263 122.619 120.300 0.092 0.000 2.097 276 Y HA -0.137 4.409 4.550 -0.007 0.000 0.282 276 Y C -0.852 175.122 175.900 0.122 0.000 1.152 276 Y CA 2.035 60.190 58.100 0.091 0.000 1.136 276 Y CB -1.772 36.710 38.460 0.036 0.000 0.975 276 Y HN 0.060 nan 8.280 nan 0.000 0.498 277 P HA -0.203 nan 4.420 nan 0.000 0.216 277 P C 1.467 178.810 177.300 0.073 0.000 1.150 277 P CA 1.927 65.024 63.100 -0.005 0.000 0.837 277 P CB -0.181 31.458 31.700 -0.102 0.000 0.786 278 Q N 0.453 120.283 119.800 0.050 0.000 2.172 278 Q HA -0.165 4.172 4.340 -0.006 0.000 0.200 278 Q C 1.856 177.871 176.000 0.025 0.000 0.964 278 Q CA 1.606 57.437 55.803 0.046 0.000 0.855 278 Q CB -0.325 28.440 28.738 0.044 0.000 0.918 278 Q HN 0.357 nan 8.270 nan 0.000 0.444 279 E N -0.415 119.798 120.200 0.022 0.000 2.107 279 E HA -0.097 4.249 4.350 -0.006 0.000 0.191 279 E C 2.116 178.682 176.600 -0.056 0.000 0.982 279 E CA 1.176 57.581 56.400 0.009 0.000 0.809 279 E CB 0.187 29.923 29.700 0.061 0.000 0.756 279 E HN 0.149 nan 8.360 nan 0.000 0.459 280 V N 1.183 121.024 119.914 -0.123 0.000 2.358 280 V HA -0.217 3.900 4.120 -0.006 0.000 0.246 280 V C 2.247 178.236 176.094 -0.175 0.000 1.047 280 V CA 1.707 63.890 62.300 -0.195 0.000 1.035 280 V CB -0.380 31.272 31.823 -0.286 0.000 0.658 280 V HN 0.183 nan 8.190 nan 0.000 0.452 281 S N 0.474 116.130 115.700 -0.074 0.000 2.400 281 S HA -0.186 4.280 4.470 -0.006 0.000 0.232 281 S C 2.191 176.722 174.600 -0.114 0.000 1.025 281 S CA 1.432 59.586 58.200 -0.078 0.000 0.993 281 S CB -0.446 62.769 63.200 0.026 0.000 0.808 281 S HN 0.664 nan 8.310 nan 0.000 0.478 282 A N 1.447 124.219 122.820 -0.080 0.000 1.897 282 A HA -0.072 4.244 4.320 -0.006 0.000 0.215 282 A C 2.336 179.852 177.584 -0.114 0.000 1.181 282 A CA 1.856 53.852 52.037 -0.067 0.000 0.620 282 A CB -1.320 17.669 19.000 -0.018 0.000 0.821 282 A HN 0.469 nan 8.150 nan 0.000 0.443 283 T N -0.053 114.416 114.554 -0.142 0.000 2.684 283 T HA -0.159 4.187 4.350 -0.006 0.000 0.267 283 T C 1.869 176.360 174.700 -0.349 0.000 1.036 283 T CA 1.681 63.673 62.100 -0.180 0.000 1.148 283 T CB -0.584 68.169 68.868 -0.191 0.000 0.863 283 T HN 0.138 nan 8.240 nan 0.000 0.436 284 V N 1.384 120.987 119.914 -0.519 0.000 2.287 284 V HA -0.240 3.876 4.120 -0.006 0.000 0.248 284 V C 2.707 178.385 176.094 -0.692 0.000 1.053 284 V CA 1.988 63.733 62.300 -0.925 0.000 1.027 284 V CB -0.733 30.503 31.823 -0.978 0.000 0.646 284 V HN 0.369 nan 8.190 nan 0.000 0.447 285 Q N 0.172 119.743 119.800 -0.382 0.000 2.030 285 Q HA -0.206 4.131 4.340 -0.006 0.000 0.204 285 Q C 2.288 178.167 176.000 -0.202 0.000 0.986 285 Q CA 1.855 57.526 55.803 -0.220 0.000 0.843 285 Q CB -0.297 28.396 28.738 -0.074 0.000 0.904 285 Q HN 0.433 nan 8.270 nan 0.000 0.420 286 K N -0.590 119.715 120.400 -0.159 0.000 2.032 286 K HA -0.114 4.202 4.320 -0.006 0.000 0.209 286 K C 2.075 178.598 176.600 -0.129 0.000 1.048 286 K CA 1.497 57.722 56.287 -0.103 0.000 0.927 286 K CB -0.511 31.966 32.500 -0.037 0.000 0.712 286 K HN 0.165 nan 8.250 nan 0.000 0.441 287 V N 1.622 121.440 119.914 -0.160 0.000 2.295 287 V HA -0.266 3.850 4.120 -0.006 0.000 0.246 287 V C 2.453 178.443 176.094 -0.173 0.000 1.049 287 V CA 1.480 63.716 62.300 -0.107 0.000 1.024 287 V CB -0.366 31.412 31.823 -0.075 0.000 0.648 287 V HN 0.302 nan 8.190 nan 0.000 0.447 288 M N -0.558 118.850 119.600 -0.321 0.000 2.213 288 M HA -0.135 4.341 4.480 -0.006 0.000 0.263 288 M C 2.109 177.987 176.300 -0.703 0.000 1.062 288 M CA 1.449 56.483 55.300 -0.443 0.000 1.105 288 M CB -1.151 31.101 32.600 -0.579 0.000 1.385 288 M HN 0.488 nan 8.290 nan 0.000 0.417 289 E N -0.469 119.398 120.200 -0.554 0.000 2.047 289 E HA -0.187 4.159 4.350 -0.006 0.000 0.191 289 E C 2.136 178.561 176.600 -0.292 0.000 0.987 289 E CA 0.861 56.960 56.400 -0.502 0.000 0.799 289 E CB -0.218 29.379 29.700 -0.172 0.000 0.752 289 E HN 0.429 nan 8.360 nan 0.000 0.449 290 R N 1.082 121.474 120.500 -0.179 0.000 2.105 290 R HA -0.106 4.230 4.340 -0.006 0.000 0.239 290 R C 1.974 178.219 176.300 -0.093 0.000 1.135 290 R CA 0.966 57.013 56.100 -0.089 0.000 0.967 290 R CB -0.108 30.172 30.300 -0.034 0.000 0.861 290 R HN 0.150 nan 8.270 nan 0.000 0.442 291 L N 1.101 122.241 121.223 -0.139 0.000 2.599 291 L HA 0.067 4.403 4.340 -0.006 0.000 0.230 291 L C -0.099 176.702 176.870 -0.116 0.000 1.141 291 L CA 0.389 55.168 54.840 -0.103 0.000 0.877 291 L CB -0.281 41.727 42.059 -0.085 0.000 1.009 291 L HN 0.281 nan 8.230 nan 0.000 0.447 292 E N -0.747 119.344 120.200 -0.183 0.000 2.269 292 E HA -0.290 4.057 4.350 -0.006 0.000 0.223 292 E C -0.638 175.980 176.600 0.030 0.000 1.244 292 E CA 0.343 56.687 56.400 -0.092 0.000 0.713 292 E CB -1.818 27.897 29.700 0.025 0.000 1.178 292 E HN 0.464 nan 8.360 nan 0.000 0.370 293 Y N -3.879 116.452 120.300 0.052 0.000 3.225 293 Y HA -0.391 4.155 4.550 -0.006 0.000 0.211 293 Y C 2.103 178.043 175.900 0.067 0.000 1.223 293 Y CA 0.508 58.660 58.100 0.086 0.000 1.284 293 Y CB -2.838 35.681 38.460 0.097 0.000 1.367 293 Y HN 0.697 nan 8.280 nan 0.000 0.566 294 C N -2.505 116.858 119.300 0.104 0.000 2.425 294 C HA 0.020 4.476 4.460 -0.006 0.000 0.277 294 C C 1.141 176.169 174.990 0.064 0.000 1.280 294 C CA 0.828 59.886 59.018 0.067 0.000 1.744 294 C CB -0.795 26.959 27.740 0.023 0.000 1.989 294 C HN 0.637 nan 8.230 nan 0.000 0.491 295 N N 0.749 119.499 118.700 0.082 0.000 2.328 295 N HA 0.660 5.396 4.740 -0.006 0.000 0.299 295 N C -2.862 172.747 175.510 0.165 0.000 1.179 295 N CA -1.151 51.940 53.050 0.069 0.000 0.793 295 N CB 1.545 40.030 38.487 -0.003 0.000 1.366 295 N HN 0.265 nan 8.380 nan 0.000 0.493 296 P HA 0.221 nan 4.420 nan 0.000 0.279 296 P C -1.612 175.779 177.300 0.151 0.000 1.252 296 P CA -0.064 63.096 63.100 0.100 0.000 0.811 296 P CB 0.675 32.371 31.700 -0.007 0.000 1.035 297 Y N -1.368 118.972 120.300 0.067 0.000 2.655 297 Y HA 0.803 5.350 4.550 -0.006 0.000 0.336 297 Y C -0.929 175.022 175.900 0.084 0.000 1.154 297 Y CA -1.318 56.836 58.100 0.089 0.000 1.055 297 Y CB 1.248 39.857 38.460 0.249 0.000 1.295 297 Y HN 0.134 nan 8.280 nan 0.000 0.465 298 R N 1.529 122.164 120.500 0.224 0.000 2.740 298 R HA 0.487 4.823 4.340 -0.006 0.000 0.273 298 R C -2.033 174.417 176.300 0.251 0.000 0.998 298 R CA -1.138 55.051 56.100 0.150 0.000 0.900 298 R CB 2.516 32.830 30.300 0.023 0.000 1.223 298 R HN 0.884 nan 8.270 nan 0.000 0.466 299 L N 3.038 124.335 121.223 0.123 0.000 2.260 299 L HA 0.486 4.822 4.340 -0.006 0.000 0.289 299 L C -0.423 176.238 176.870 -0.347 0.000 1.057 299 L CA -0.370 54.389 54.840 -0.134 0.000 0.811 299 L CB 1.075 42.983 42.059 -0.251 0.000 1.184 299 L HN 0.461 nan 8.230 nan 0.000 0.429 300 V N 1.780 121.413 119.914 -0.469 0.000 3.126 300 V HA 0.763 4.879 4.120 -0.006 0.000 0.314 300 V C -1.407 174.352 176.094 -0.559 0.000 1.138 300 V CA -0.875 61.181 62.300 -0.407 0.000 1.034 300 V CB 1.722 33.482 31.823 -0.105 0.000 1.075 300 V HN 0.788 nan 8.190 nan 0.000 0.442 301 W N 1.007 122.358 121.300 0.086 0.000 2.739 301 W HA 0.764 5.420 4.660 -0.007 0.000 0.331 301 W C -0.195 176.373 176.519 0.080 0.000 1.049 301 W CA -0.413 57.004 57.345 0.119 0.000 1.234 301 W CB 1.558 31.117 29.460 0.165 0.000 1.404 301 W HN 0.890 nan 8.180 nan 0.000 0.477 302 Q N 0.178 120.141 119.800 0.271 0.000 2.240 302 Q HA 0.758 5.094 4.340 -0.006 0.000 0.260 302 Q C 0.206 176.181 176.000 -0.041 0.000 1.018 302 Q CA -0.731 55.157 55.803 0.141 0.000 0.898 302 Q CB 1.754 30.595 28.738 0.171 0.000 1.301 302 Q HN 0.516 nan 8.270 nan 0.000 0.469 303 S N -1.570 114.059 115.700 -0.118 0.000 3.391 303 S HA -0.174 4.292 4.470 -0.006 0.000 0.283 303 S C -0.106 174.196 174.600 -0.497 0.000 1.272 303 S CA 1.159 59.173 58.200 -0.311 0.000 0.912 303 S CB -1.751 61.101 63.200 -0.581 0.000 1.109 303 S HN 0.781 nan 8.310 nan 0.000 0.648 304 K N 2.068 122.119 120.400 -0.581 0.000 2.451 304 K HA 0.367 4.684 4.320 -0.006 0.000 0.280 304 K C 0.180 176.236 176.600 -0.907 0.000 1.020 304 K CA 0.247 55.766 56.287 -1.280 0.000 1.008 304 K CB 0.509 32.455 32.500 -0.924 0.000 0.917 304 K HN 0.361 nan 8.250 nan 0.000 0.478 305 V N 0.338 119.638 119.914 -1.023 0.000 2.962 305 V HA 0.878 4.994 4.120 -0.006 0.000 0.313 305 V C 0.129 176.113 176.094 -0.183 0.000 1.099 305 V CA 0.002 62.074 62.300 -0.379 0.000 0.971 305 V CB 0.833 32.586 31.823 -0.116 0.000 1.028 305 V HN 1.180 nan 8.190 nan 0.000 0.430 306 G N 3.661 112.421 108.800 -0.066 0.000 2.757 306 G HA2 -0.018 3.938 3.960 -0.006 0.000 0.638 306 G HA3 -0.018 3.938 3.960 -0.006 0.000 0.638 306 G C -1.914 173.009 174.900 0.040 0.000 1.344 306 G CA -0.039 45.086 45.100 0.042 0.000 0.855 306 G HN 0.994 nan 8.290 nan 0.000 0.537 307 P HA 0.262 nan 4.420 nan 0.000 0.267 307 P C 0.742 178.111 177.300 0.115 0.000 1.289 307 P CA 0.172 63.312 63.100 0.067 0.000 0.866 307 P CB 0.245 31.974 31.700 0.048 0.000 1.309 308 M N 1.060 120.779 119.600 0.199 0.000 2.202 308 M HA 0.312 4.788 4.480 -0.006 0.000 0.316 308 M C -2.286 174.201 176.300 0.312 0.000 1.138 308 M CA -2.721 52.706 55.300 0.212 0.000 1.151 308 M CB -0.889 31.825 32.600 0.191 0.000 1.422 308 M HN -0.229 nan 8.290 nan 0.000 0.471 309 P HA 0.197 nan 4.420 nan 0.000 0.276 309 P C -1.342 176.119 177.300 0.269 0.000 1.230 309 P CA -0.019 63.211 63.100 0.216 0.000 0.776 309 P CB 0.402 32.157 31.700 0.092 0.000 0.888 310 W N 2.011 123.304 121.300 -0.012 0.000 2.902 310 W HA 0.458 5.114 4.660 -0.006 0.000 0.346 310 W C -0.571 175.915 176.519 -0.055 0.000 1.139 310 W CA -0.806 56.524 57.345 -0.025 0.000 1.139 310 W CB 0.606 30.067 29.460 0.002 0.000 1.439 310 W HN 0.154 nan 8.180 nan 0.000 0.558 311 L N 2.901 124.190 121.223 0.110 0.000 2.455 311 L HA 0.613 4.949 4.340 -0.006 0.000 0.272 311 L C 0.539 177.379 176.870 -0.051 0.000 1.174 311 L CA 1.342 56.116 54.840 -0.109 0.000 0.869 311 L CB -0.532 41.262 42.059 -0.442 0.000 1.130 311 L HN 0.721 nan 8.230 nan 0.000 0.474 312 G N 3.969 112.788 108.800 0.032 0.000 2.661 312 G HA2 -0.110 3.846 3.960 -0.006 0.000 0.685 312 G HA3 -0.110 3.846 3.960 -0.006 0.000 0.685 312 G C -2.960 172.140 174.900 0.333 0.000 1.298 312 G CA -0.698 44.529 45.100 0.211 0.000 0.855 312 G HN 0.695 nan 8.290 nan 0.000 0.560 313 P HA 0.274 nan 4.420 nan 0.000 0.268 313 P C 0.086 177.519 177.300 0.221 0.000 1.205 313 P CA 0.114 63.336 63.100 0.204 0.000 0.771 313 P CB 0.450 32.230 31.700 0.134 0.000 0.858 314 Q N 0.689 120.556 119.800 0.113 0.000 2.373 314 Q HA 0.102 4.438 4.340 -0.006 0.000 0.255 314 Q C 1.264 177.255 176.000 -0.015 0.000 0.980 314 Q CA 0.148 55.989 55.803 0.064 0.000 0.882 314 Q CB 0.298 29.029 28.738 -0.013 0.000 1.249 314 Q HN 0.433 nan 8.270 nan 0.000 0.438 315 T N 1.514 116.046 114.554 -0.038 0.000 2.708 315 T HA -0.190 4.156 4.350 -0.006 0.000 0.266 315 T C 1.195 175.699 174.700 -0.327 0.000 1.037 315 T CA 1.768 63.796 62.100 -0.120 0.000 1.146 315 T CB -0.234 68.622 68.868 -0.019 0.000 0.865 315 T HN 0.779 nan 8.240 nan 0.000 0.435 316 D N 1.721 121.772 120.400 -0.582 0.000 2.084 316 D HA -0.142 4.494 4.640 -0.006 0.000 0.194 316 D C 1.861 177.949 176.300 -0.353 0.000 0.990 316 D CA 1.265 54.793 54.000 -0.788 0.000 0.826 316 D CB -0.783 39.472 40.800 -0.909 0.000 0.971 316 D HN 0.401 nan 8.370 nan 0.000 0.453 317 E N 0.132 120.200 120.200 -0.220 0.000 2.160 317 E HA -0.120 4.226 4.350 -0.006 0.000 0.195 317 E C 2.117 178.658 176.600 -0.099 0.000 0.991 317 E CA 1.233 57.559 56.400 -0.124 0.000 0.810 317 E CB -0.003 29.652 29.700 -0.075 0.000 0.742 317 E HN 0.250 nan 8.360 nan 0.000 0.466 318 S N 0.524 116.161 115.700 -0.105 0.000 2.371 318 S HA -0.070 4.396 4.470 -0.006 0.000 0.224 318 S C 1.991 176.545 174.600 -0.077 0.000 1.029 318 S CA 0.524 58.681 58.200 -0.072 0.000 0.978 318 S CB -0.062 63.104 63.200 -0.057 0.000 0.833 318 S HN 0.182 nan 8.310 nan 0.000 0.466 319 I N 1.665 122.169 120.570 -0.110 0.000 2.127 319 I HA -0.253 3.913 4.170 -0.006 0.000 0.241 319 I C 2.594 178.668 176.117 -0.071 0.000 1.075 319 I CA 1.372 62.618 61.300 -0.089 0.000 1.334 319 I CB -0.264 37.667 38.000 -0.114 0.000 1.040 319 I HN 0.226 nan 8.210 nan 0.000 0.405 320 K N 0.915 121.262 120.400 -0.087 0.000 2.002 320 K HA -0.171 4.146 4.320 -0.006 0.000 0.209 320 K C 2.159 178.731 176.600 -0.047 0.000 1.048 320 K CA 1.745 57.993 56.287 -0.064 0.000 0.930 320 K CB -0.515 31.942 32.500 -0.072 0.000 0.714 320 K HN 0.401 nan 8.250 nan 0.000 0.438 321 G N 1.681 110.452 108.800 -0.047 0.000 2.476 321 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.218 321 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.218 321 G C 1.577 176.458 174.900 -0.031 0.000 1.164 321 G CA 0.882 45.961 45.100 -0.035 0.000 0.768 321 G HN 0.235 nan 8.290 nan 0.000 0.560 322 L N -0.047 121.155 121.223 -0.034 0.000 2.012 322 L HA -0.161 4.176 4.340 -0.006 0.000 0.210 322 L C 3.159 180.014 176.870 -0.025 0.000 1.073 322 L CA 1.163 55.985 54.840 -0.030 0.000 0.748 322 L CB -0.537 41.502 42.059 -0.033 0.000 0.891 322 L HN 0.289 nan 8.230 nan 0.000 0.431 323 C N -0.140 119.146 119.300 -0.024 0.000 2.413 323 C HA -0.199 4.257 4.460 -0.006 0.000 0.276 323 C C 2.563 177.544 174.990 -0.017 0.000 1.236 323 C CA 0.828 59.835 59.018 -0.018 0.000 1.735 323 C CB -0.879 26.851 27.740 -0.017 0.000 2.031 323 C HN 0.503 nan 8.230 nan 0.000 0.474 324 E N -0.223 119.965 120.200 -0.019 0.000 2.331 324 E HA -0.164 4.182 4.350 -0.006 0.000 0.199 324 E C 1.830 178.421 176.600 -0.016 0.000 1.008 324 E CA 0.862 57.252 56.400 -0.017 0.000 0.843 324 E CB -0.019 29.670 29.700 -0.018 0.000 0.761 324 E HN 0.589 nan 8.360 nan 0.000 0.507 325 R N -1.361 119.129 120.500 -0.017 0.000 2.509 325 R HA 0.187 4.523 4.340 -0.006 0.000 0.300 325 R C 0.656 176.946 176.300 -0.017 0.000 0.985 325 R CA 0.444 56.534 56.100 -0.017 0.000 1.092 325 R CB 1.169 31.457 30.300 -0.019 0.000 1.237 325 R HN 0.177 nan 8.270 nan 0.000 0.546 326 G N 1.358 110.149 108.800 -0.015 0.000 2.157 326 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.239 326 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.239 326 G C -0.193 174.698 174.900 -0.015 0.000 0.982 326 G CA -0.492 44.600 45.100 -0.014 0.000 0.650 326 G HN 0.079 nan 8.290 nan 0.000 0.527 327 R N 0.473 120.962 120.500 -0.018 0.000 2.369 327 R HA 0.475 4.811 4.340 -0.006 0.000 0.310 327 R C 0.679 176.971 176.300 -0.014 0.000 1.141 327 R CA -0.497 55.590 56.100 -0.022 0.000 1.116 327 R CB 0.660 30.943 30.300 -0.029 0.000 1.135 327 R HN 0.370 nan 8.270 nan 0.000 0.529 328 K N 0.719 121.117 120.400 -0.004 0.000 2.358 328 K HA 0.169 4.485 4.320 -0.006 0.000 0.200 328 K C -0.417 176.207 176.600 0.040 0.000 1.030 328 K CA 0.091 56.386 56.287 0.013 0.000 1.097 328 K CB 0.481 32.989 32.500 0.013 0.000 0.862 328 K HN 0.313 nan 8.250 nan 0.000 0.534 329 N N 1.095 119.811 118.700 0.027 0.000 2.479 329 N HA 0.392 5.128 4.740 -0.006 0.000 0.261 329 N C -1.418 174.090 175.510 -0.002 0.000 0.979 329 N CA -0.335 52.752 53.050 0.062 0.000 0.930 329 N CB 1.563 40.050 38.487 -0.000 0.000 1.172 329 N HN -0.061 nan 8.380 nan 0.000 0.499 330 I N 2.078 122.723 120.570 0.125 0.000 2.534 330 I HA 0.271 4.437 4.170 -0.006 0.000 0.288 330 I C -1.399 174.847 176.117 0.215 0.000 1.077 330 I CA -0.846 60.500 61.300 0.077 0.000 1.051 330 I CB 1.961 39.989 38.000 0.047 0.000 1.234 330 I HN 0.244 nan 8.210 nan 0.000 0.425 331 L N 7.762 129.047 121.223 0.103 0.000 2.280 331 L HA 0.543 4.879 4.340 -0.006 0.000 0.287 331 L C -0.964 175.884 176.870 -0.037 0.000 1.023 331 L CA -0.161 54.753 54.840 0.123 0.000 0.819 331 L CB 0.921 43.021 42.059 0.069 0.000 1.212 331 L HN 0.440 nan 8.230 nan 0.000 0.420 332 L N 5.922 127.134 121.223 -0.017 0.000 2.292 332 L HA 0.545 4.881 4.340 -0.006 0.000 0.284 332 L C -0.677 176.136 176.870 -0.095 0.000 1.065 332 L CA -0.730 54.073 54.840 -0.062 0.000 0.806 332 L CB 1.533 43.588 42.059 -0.006 0.000 1.175 332 L HN 0.321 nan 8.230 nan 0.000 0.431 333 V N 4.081 123.892 119.914 -0.173 0.000 2.380 333 V HA 0.263 4.379 4.120 -0.006 0.000 0.286 333 V C -2.336 173.720 176.094 -0.062 0.000 1.015 333 V CA -1.726 60.480 62.300 -0.157 0.000 0.834 333 V CB 1.540 33.130 31.823 -0.388 0.000 1.009 333 V HN 0.596 nan 8.190 nan 0.000 0.428 334 P HA 0.170 nan 4.420 nan 0.000 0.263 334 P C 0.430 177.756 177.300 0.044 0.000 1.276 334 P CA 0.214 63.363 63.100 0.081 0.000 0.986 334 P CB 0.508 32.295 31.700 0.146 0.000 1.105 335 I N 3.077 123.608 120.570 -0.065 0.000 3.860 335 I HA 0.188 4.354 4.170 -0.006 0.000 0.319 335 I C 1.260 177.280 176.117 -0.161 0.000 1.279 335 I CA 0.390 61.475 61.300 -0.358 0.000 1.220 335 I CB -0.021 37.800 38.000 -0.300 0.000 1.027 335 I HN 0.224 nan 8.210 nan 0.000 0.428 336 A N -0.069 122.798 122.820 0.079 0.000 2.571 336 A HA 0.861 5.178 4.320 -0.006 0.000 0.274 336 A C 0.667 178.402 177.584 0.252 0.000 1.196 336 A CA 0.286 52.435 52.037 0.187 0.000 0.957 336 A CB -0.215 18.974 19.000 0.315 0.000 1.150 336 A HN 0.246 nan 8.150 nan 0.000 0.539 337 A N -0.960 121.986 122.820 0.209 0.000 2.498 337 A HA 0.629 4.946 4.320 -0.006 0.000 0.298 337 A C 0.583 178.156 177.584 -0.018 0.000 1.075 337 A CA 0.365 52.445 52.037 0.071 0.000 0.714 337 A CB 0.663 19.693 19.000 0.049 0.000 1.299 337 A HN 0.615 nan 8.150 nan 0.000 0.407 338 T N -2.060 112.374 114.554 -0.200 0.000 3.054 338 T HA 0.453 4.799 4.350 -0.006 0.000 0.255 338 T C 0.426 174.848 174.700 -0.464 0.000 1.035 338 T CA 0.568 62.413 62.100 -0.426 0.000 0.941 338 T CB -0.191 68.401 68.868 -0.461 0.000 1.026 338 T HN 0.590 nan 8.240 nan 0.000 0.533 339 S N 0.808 116.317 115.700 -0.318 0.000 2.607 339 S HA 0.460 4.927 4.470 -0.006 0.000 0.273 339 S C -1.484 173.026 174.600 -0.151 0.000 1.148 339 S CA -0.945 57.073 58.200 -0.303 0.000 0.833 339 S CB 1.712 64.832 63.200 -0.133 0.000 1.130 339 S HN 0.254 nan 8.310 nan 0.000 0.470 340 D N 2.420 122.759 120.400 -0.101 0.000 2.399 340 D HA 0.382 5.018 4.640 -0.006 0.000 0.241 340 D C 0.112 176.620 176.300 0.347 0.000 1.133 340 D CA 0.918 55.022 54.000 0.173 0.000 0.890 340 D CB 0.396 41.292 40.800 0.160 0.000 1.201 340 D HN 0.711 nan 8.370 nan 0.000 0.432 341 H N -0.920 118.205 119.070 0.091 0.000 2.888 341 H HA 0.087 4.639 4.556 -0.006 0.000 0.267 341 H C 0.632 175.999 175.328 0.065 0.000 1.482 341 H CA -0.722 55.385 56.048 0.098 0.000 1.165 341 H CB -0.344 29.475 29.762 0.095 0.000 1.866 341 H HN 0.227 nan 8.280 nan 0.000 0.599 342 I N 1.231 121.780 120.570 -0.035 0.000 2.264 342 I HA -0.196 3.970 4.170 -0.006 0.000 0.248 342 I C 2.076 178.055 176.117 -0.230 0.000 1.111 342 I CA 1.656 62.844 61.300 -0.188 0.000 1.382 342 I CB -0.604 37.247 38.000 -0.247 0.000 1.060 342 I HN 0.669 nan 8.210 nan 0.000 0.418 343 E N -0.760 119.156 120.200 -0.472 0.000 2.110 343 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 343 E C 2.076 178.517 176.600 -0.266 0.000 0.988 343 E CA 1.863 58.037 56.400 -0.378 0.000 0.804 343 E CB -0.166 29.261 29.700 -0.455 0.000 0.745 343 E HN 0.706 nan 8.360 nan 0.000 0.458 344 T N -1.174 113.233 114.554 -0.244 0.000 2.925 344 T HA 0.049 4.396 4.350 -0.006 0.000 0.245 344 T C 2.034 176.687 174.700 -0.079 0.000 1.025 344 T CA 0.110 62.160 62.100 -0.083 0.000 1.149 344 T CB -0.385 68.503 68.868 0.033 0.000 0.866 344 T HN 0.009 nan 8.240 nan 0.000 0.437 345 L N -1.049 120.146 121.223 -0.045 0.000 2.109 345 L HA 0.113 4.449 4.340 -0.006 0.000 0.207 345 L C 2.577 179.420 176.870 -0.044 0.000 1.086 345 L CA 1.483 56.312 54.840 -0.018 0.000 0.760 345 L CB -0.448 41.633 42.059 0.036 0.000 0.910 345 L HN 0.266 nan 8.230 nan 0.000 0.437 346 Y N 0.173 120.358 120.300 -0.192 0.000 2.265 346 Y HA -0.066 4.480 4.550 -0.006 0.000 0.290 346 Y C 2.642 178.373 175.900 -0.282 0.000 1.137 346 Y CA 1.144 59.109 58.100 -0.225 0.000 1.147 346 Y CB -0.013 38.282 38.460 -0.275 0.000 1.104 346 Y HN 0.005 nan 8.280 nan 0.000 0.514 347 E N 0.264 120.259 120.200 -0.340 0.000 2.023 347 E HA -0.212 4.134 4.350 -0.006 0.000 0.196 347 E C 2.138 178.219 176.600 -0.867 0.000 1.003 347 E CA 1.949 57.975 56.400 -0.623 0.000 0.809 347 E CB -0.322 29.136 29.700 -0.404 0.000 0.755 347 E HN 0.510 nan 8.360 nan 0.000 0.449 348 L N 0.602 121.545 121.223 -0.468 0.000 2.023 348 L HA -0.165 4.172 4.340 -0.006 0.000 0.205 348 L C 2.245 178.996 176.870 -0.199 0.000 1.073 348 L CA 1.126 55.816 54.840 -0.250 0.000 0.745 348 L CB -0.398 41.615 42.059 -0.077 0.000 0.900 348 L HN 0.131 nan 8.230 nan 0.000 0.435 349 D N -0.234 120.046 120.400 -0.200 0.000 2.149 349 D HA -0.042 4.594 4.640 -0.006 0.000 0.201 349 D C 2.161 178.347 176.300 -0.191 0.000 0.972 349 D CA 1.190 55.102 54.000 -0.147 0.000 0.835 349 D CB 0.343 41.083 40.800 -0.102 0.000 0.966 349 D HN 0.305 nan 8.370 nan 0.000 0.476 350 I N -0.196 120.175 120.570 -0.332 0.000 3.132 350 I HA -0.008 4.158 4.170 -0.006 0.000 0.255 350 I C 2.241 178.114 176.117 -0.407 0.000 1.118 350 I CA -0.008 61.075 61.300 -0.362 0.000 1.463 350 I CB 0.067 37.819 38.000 -0.413 0.000 1.356 350 I HN -0.178 nan 8.210 nan 0.000 0.463 351 E N 0.556 120.349 120.200 -0.679 0.000 2.085 351 E HA -0.231 4.116 4.350 -0.006 0.000 0.194 351 E C 1.864 178.385 176.600 -0.131 0.000 0.994 351 E CA 1.871 57.972 56.400 -0.498 0.000 0.801 351 E CB 0.179 29.446 29.700 -0.721 0.000 0.743 351 E HN 0.436 nan 8.360 nan 0.000 0.453 352 Y N -1.379 118.808 120.300 -0.189 0.000 2.539 352 Y HA 0.226 4.772 4.550 -0.006 0.000 0.284 352 Y C 2.441 178.282 175.900 -0.098 0.000 1.134 352 Y CA 0.029 58.057 58.100 -0.120 0.000 1.251 352 Y CB -0.442 37.958 38.460 -0.100 0.000 1.260 352 Y HN -0.099 nan 8.280 nan 0.000 0.528 353 S N -0.165 115.561 115.700 0.043 0.000 2.436 353 S HA -0.092 4.374 4.470 -0.006 0.000 0.228 353 S C 1.721 176.307 174.600 -0.024 0.000 1.014 353 S CA 1.079 59.280 58.200 0.003 0.000 0.950 353 S CB 0.012 63.196 63.200 -0.027 0.000 0.784 353 S HN 0.482 nan 8.310 nan 0.000 0.504 354 Q N -0.386 119.384 119.800 -0.049 0.000 2.389 354 Q HA 0.130 4.466 4.340 -0.006 0.000 0.201 354 Q C 2.154 178.134 176.000 -0.034 0.000 0.956 354 Q CA 0.664 56.438 55.803 -0.049 0.000 0.871 354 Q CB -0.090 28.606 28.738 -0.070 0.000 0.990 354 Q HN 0.278 nan 8.270 nan 0.000 0.554 355 V N 1.256 121.147 119.914 -0.039 0.000 2.249 355 V HA -0.206 3.911 4.120 -0.006 0.000 0.239 355 V C 2.200 178.291 176.094 -0.004 0.000 1.038 355 V CA 1.426 63.713 62.300 -0.023 0.000 1.005 355 V CB -0.642 31.163 31.823 -0.030 0.000 0.646 355 V HN 0.285 nan 8.190 nan 0.000 0.455 356 L N 1.041 122.274 121.223 0.017 0.000 2.013 356 L HA -0.194 4.143 4.340 -0.006 0.000 0.212 356 L C 2.373 179.242 176.870 -0.002 0.000 1.073 356 L CA 2.658 57.506 54.840 0.013 0.000 0.753 356 L CB -0.945 41.131 42.059 0.029 0.000 0.890 356 L HN 0.269 nan 8.230 nan 0.000 0.432 357 A N -0.624 122.197 122.820 0.002 0.000 1.930 357 A HA -0.146 4.171 4.320 -0.006 0.000 0.217 357 A C 2.568 180.148 177.584 -0.007 0.000 1.175 357 A CA 2.531 54.566 52.037 -0.004 0.000 0.627 357 A CB -0.986 18.015 19.000 0.002 0.000 0.815 357 A HN 0.489 nan 8.150 nan 0.000 0.443 358 K N -0.939 119.456 120.400 -0.009 0.000 2.009 358 K HA -0.133 4.183 4.320 -0.006 0.000 0.210 358 K C 2.109 178.704 176.600 -0.009 0.000 1.049 358 K CA 2.526 58.807 56.287 -0.010 0.000 0.929 358 K CB -1.848 30.645 32.500 -0.012 0.000 0.714 358 K HN 0.857 nan 8.250 nan 0.000 0.440 359 E N -0.528 119.667 120.200 -0.009 0.000 2.396 359 E HA -0.090 4.256 4.350 -0.006 0.000 0.200 359 E C 2.074 178.668 176.600 -0.011 0.000 1.023 359 E CA 1.474 57.868 56.400 -0.009 0.000 0.857 359 E CB -1.257 28.438 29.700 -0.008 0.000 0.775 359 E HN 0.694 nan 8.360 nan 0.000 0.525 360 C N -2.245 117.048 119.300 -0.011 0.000 2.563 360 C HA 0.597 5.053 4.460 -0.006 0.000 0.346 360 C C 2.112 177.096 174.990 -0.010 0.000 1.334 360 C CA 1.066 60.076 59.018 -0.014 0.000 1.938 360 C CB 0.432 28.161 27.740 -0.018 0.000 2.445 360 C HN 1.032 nan 8.230 nan 0.000 0.541 361 G N 0.348 109.144 108.800 -0.007 0.000 2.145 361 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.145 361 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.145 361 G C 0.048 174.948 174.900 -0.000 0.000 1.017 361 G CA 0.220 45.318 45.100 -0.004 0.000 0.682 361 G HN 0.429 nan 8.290 nan 0.000 0.504 362 V N 0.196 120.111 119.914 0.001 0.000 2.763 362 V HA 0.305 4.422 4.120 -0.006 0.000 0.306 362 V C 1.460 177.564 176.094 0.016 0.000 1.059 362 V CA 1.478 63.784 62.300 0.010 0.000 1.138 362 V CB 1.145 32.975 31.823 0.012 0.000 0.940 362 V HN 0.531 nan 8.190 nan 0.000 0.489 363 E N 3.516 123.735 120.200 0.030 0.000 2.099 363 E HA 0.142 4.488 4.350 -0.006 0.000 0.191 363 E C -0.024 176.607 176.600 0.052 0.000 0.962 363 E CA 0.556 56.979 56.400 0.037 0.000 0.826 363 E CB 0.283 30.009 29.700 0.043 0.000 0.788 363 E HN 0.801 nan 8.360 nan 0.000 0.461 364 N N 0.216 118.973 118.700 0.096 0.000 2.397 364 N HA 0.386 5.122 4.740 -0.006 0.000 0.291 364 N C -1.663 173.934 175.510 0.145 0.000 1.065 364 N CA -0.278 52.833 53.050 0.101 0.000 0.884 364 N CB 2.705 41.308 38.487 0.194 0.000 1.551 364 N HN -0.035 nan 8.380 nan 0.000 0.487 365 I N 1.843 122.434 120.570 0.035 0.000 2.447 365 I HA 0.508 4.674 4.170 -0.006 0.000 0.287 365 I C -1.017 175.069 176.117 -0.050 0.000 1.023 365 I CA -0.429 60.900 61.300 0.048 0.000 1.083 365 I CB 0.617 38.638 38.000 0.035 0.000 1.245 365 I HN 0.427 nan 8.210 nan 0.000 0.434 366 R N 5.895 126.376 120.500 -0.033 0.000 2.888 366 R HA 0.620 4.957 4.340 -0.006 0.000 0.266 366 R C -1.050 175.246 176.300 -0.006 0.000 1.020 366 R CA -1.127 54.908 56.100 -0.108 0.000 0.963 366 R CB 2.382 32.482 30.300 -0.333 0.000 1.197 366 R HN 0.530 nan 8.270 nan 0.000 0.481 367 R N 0.705 121.193 120.500 -0.020 0.000 2.513 367 R HA 0.455 4.792 4.340 -0.006 0.000 0.301 367 R C -0.941 175.365 176.300 0.009 0.000 0.968 367 R CA -0.410 55.690 56.100 0.000 0.000 0.872 367 R CB 1.857 32.154 30.300 -0.004 0.000 1.177 367 R HN 0.806 nan 8.270 nan 0.000 0.444 368 A N 3.260 126.093 122.820 0.022 0.000 2.561 368 A HA -0.012 4.304 4.320 -0.006 0.000 0.234 368 A C 0.088 177.710 177.584 0.063 0.000 1.055 368 A CA 0.083 52.150 52.037 0.049 0.000 0.756 368 A CB 0.161 19.210 19.000 0.082 0.000 0.986 368 A HN 0.872 nan 8.150 nan 0.000 0.505 369 E N 2.410 122.639 120.200 0.048 0.000 2.360 369 E HA 0.250 4.596 4.350 -0.006 0.000 0.269 369 E C -0.120 176.568 176.600 0.146 0.000 1.022 369 E CA -0.284 56.130 56.400 0.024 0.000 0.887 369 E CB 0.451 30.070 29.700 -0.136 0.000 0.990 369 E HN 0.621 nan 8.360 nan 0.000 0.426 370 S N 3.918 119.617 115.700 -0.002 0.000 2.576 370 S HA 0.018 4.485 4.470 -0.006 0.000 0.272 370 S C 1.441 175.905 174.600 -0.227 0.000 1.352 370 S CA -0.516 57.620 58.200 -0.105 0.000 1.021 370 S CB 0.562 63.655 63.200 -0.179 0.000 0.887 370 S HN 0.562 nan 8.310 nan 0.000 0.542 371 L N 1.594 122.538 121.223 -0.465 0.000 2.083 371 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 371 L C 1.418 177.974 176.870 -0.523 0.000 1.083 371 L CA 0.717 55.155 54.840 -0.669 0.000 0.752 371 L CB -0.892 40.474 42.059 -1.155 0.000 0.899 371 L HN 0.642 nan 8.230 nan 0.000 0.433 372 N N -0.007 118.292 118.700 -0.668 0.000 1.320 372 N HA -0.273 4.463 4.740 -0.006 0.000 0.139 372 N C 1.077 176.371 175.510 -0.361 0.000 0.550 372 N CA 2.159 54.642 53.050 -0.947 0.000 1.036 372 N CB -1.484 35.993 38.487 -1.684 0.000 1.344 372 N HN 0.372 nan 8.380 nan 0.000 0.468 373 G N 0.706 109.360 108.800 -0.243 0.000 3.371 373 G HA2 0.100 4.056 3.960 -0.006 0.000 0.248 373 G HA3 0.100 4.056 3.960 -0.006 0.000 0.248 373 G C 0.248 175.214 174.900 0.111 0.000 1.161 373 G CA 0.047 45.246 45.100 0.165 0.000 0.796 373 G HN 0.616 nan 8.290 nan 0.000 0.539 374 N N 1.484 120.221 118.700 0.061 0.000 2.365 374 N HA 0.050 4.786 4.740 -0.006 0.000 0.265 374 N C -0.754 174.823 175.510 0.111 0.000 1.288 374 N CA -0.961 52.146 53.050 0.096 0.000 0.869 374 N CB 1.589 40.122 38.487 0.077 0.000 1.071 374 N HN -0.028 nan 8.380 nan 0.000 0.480 375 P HA -0.136 nan 4.420 nan 0.000 0.223 375 P C 1.290 178.612 177.300 0.037 0.000 1.151 375 P CA 0.454 63.587 63.100 0.055 0.000 0.787 375 P CB 0.216 31.942 31.700 0.043 0.000 0.788 376 L N -1.090 120.164 121.223 0.051 0.000 2.191 376 L HA -0.042 4.294 4.340 -0.006 0.000 0.212 376 L C 2.346 179.240 176.870 0.040 0.000 1.103 376 L CA 1.486 56.348 54.840 0.036 0.000 0.769 376 L CB -1.360 40.723 42.059 0.040 0.000 0.908 376 L HN -0.160 nan 8.230 nan 0.000 0.438 377 F N -0.721 119.178 119.950 -0.086 0.000 2.206 377 F HA -0.169 4.355 4.527 -0.005 0.000 0.298 377 F C 2.485 178.227 175.800 -0.097 0.000 1.090 377 F CA 1.216 59.151 58.000 -0.108 0.000 1.323 377 F CB -0.076 38.834 39.000 -0.150 0.000 1.028 377 F HN 0.195 nan 8.300 nan 0.000 0.492 378 S N -0.221 115.360 115.700 -0.197 0.000 2.428 378 S HA -0.161 4.305 4.470 -0.006 0.000 0.230 378 S C 1.972 176.421 174.600 -0.251 0.000 1.014 378 S CA 0.813 58.842 58.200 -0.284 0.000 0.957 378 S CB -0.490 62.626 63.200 -0.140 0.000 0.784 378 S HN 0.409 nan 8.310 nan 0.000 0.499 379 K N 1.703 122.004 120.400 -0.165 0.000 2.057 379 K HA -0.006 4.311 4.320 -0.006 0.000 0.207 379 K C 2.385 178.887 176.600 -0.164 0.000 1.049 379 K CA 1.105 57.319 56.287 -0.123 0.000 0.931 379 K CB -0.531 31.938 32.500 -0.052 0.000 0.714 379 K HN 0.412 nan 8.250 nan 0.000 0.440 380 A N 1.577 124.263 122.820 -0.223 0.000 1.883 380 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 380 A C 2.133 179.390 177.584 -0.546 0.000 1.186 380 A CA 1.379 53.216 52.037 -0.334 0.000 0.624 380 A CB -0.698 18.145 19.000 -0.262 0.000 0.822 380 A HN 0.288 nan 8.150 nan 0.000 0.444 381 L N -0.905 119.964 121.223 -0.590 0.000 1.989 381 L HA -0.255 4.082 4.340 -0.006 0.000 0.211 381 L C 3.157 179.864 176.870 -0.271 0.000 1.071 381 L CA 1.376 55.940 54.840 -0.461 0.000 0.749 381 L CB -0.702 41.058 42.059 -0.499 0.000 0.890 381 L HN 0.468 nan 8.230 nan 0.000 0.431 382 A N -0.223 122.456 122.820 -0.236 0.000 1.933 382 A HA -0.292 4.024 4.320 -0.006 0.000 0.218 382 A C 1.965 179.471 177.584 -0.129 0.000 1.175 382 A CA 2.143 54.074 52.037 -0.175 0.000 0.628 382 A CB -0.636 18.270 19.000 -0.156 0.000 0.814 382 A HN 0.489 nan 8.150 nan 0.000 0.444 383 D N -0.258 120.072 120.400 -0.117 0.000 2.117 383 D HA -0.105 4.531 4.640 -0.006 0.000 0.198 383 D C 1.810 178.070 176.300 -0.068 0.000 0.982 383 D CA 1.149 55.144 54.000 -0.008 0.000 0.828 383 D CB -0.248 40.603 40.800 0.086 0.000 0.967 383 D HN 0.403 nan 8.370 nan 0.000 0.464 384 L N -0.387 120.660 121.223 -0.292 0.000 2.017 384 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 384 L C 2.606 179.251 176.870 -0.374 0.000 1.073 384 L CA 0.742 55.341 54.840 -0.402 0.000 0.745 384 L CB -0.235 41.389 42.059 -0.725 0.000 0.894 384 L HN 0.028 nan 8.230 nan 0.000 0.432 385 V N -1.126 118.552 119.914 -0.393 0.000 2.307 385 V HA -0.343 3.773 4.120 -0.006 0.000 0.245 385 V C 2.375 178.448 176.094 -0.035 0.000 1.045 385 V CA 1.963 64.094 62.300 -0.281 0.000 1.024 385 V CB -0.838 30.837 31.823 -0.246 0.000 0.651 385 V HN 0.543 nan 8.190 nan 0.000 0.449 386 H N 0.573 119.563 119.070 -0.134 0.000 2.319 386 H HA -0.180 4.373 4.556 -0.006 0.000 0.297 386 H C 2.408 177.716 175.328 -0.033 0.000 1.097 386 H CA 1.788 57.793 56.048 -0.073 0.000 1.285 386 H CB 0.254 29.973 29.762 -0.071 0.000 1.368 386 H HN 0.497 nan 8.280 nan 0.000 0.495 387 S N -0.262 115.389 115.700 -0.080 0.000 2.383 387 S HA -0.176 4.290 4.470 -0.006 0.000 0.227 387 S C 1.988 176.558 174.600 -0.050 0.000 1.026 387 S CA 0.942 59.070 58.200 -0.120 0.000 0.981 387 S CB -0.498 62.678 63.200 -0.040 0.000 0.818 387 S HN 0.596 nan 8.310 nan 0.000 0.472 388 H N 1.603 120.601 119.070 -0.120 0.000 2.353 388 H HA -0.006 4.549 4.556 -0.002 0.000 0.300 388 H C 1.991 177.281 175.328 -0.062 0.000 1.090 388 H CA 1.569 57.555 56.048 -0.103 0.000 1.327 388 H CB -0.241 29.420 29.762 -0.167 0.000 1.383 388 H HN 0.351 nan 8.280 nan 0.000 0.508 389 I N 1.065 121.622 120.570 -0.022 0.000 2.099 389 I HA -0.332 3.834 4.170 -0.006 0.000 0.239 389 I C 2.792 178.864 176.117 -0.074 0.000 1.066 389 I CA 1.586 62.865 61.300 -0.035 0.000 1.324 389 I CB -0.319 37.738 38.000 0.095 0.000 1.037 389 I HN 0.344 nan 8.210 nan 0.000 0.401 390 Q N 0.152 119.904 119.800 -0.080 0.000 2.181 390 Q HA -0.209 4.128 4.340 -0.006 0.000 0.205 390 Q C 2.270 178.212 176.000 -0.097 0.000 0.980 390 Q CA 1.971 57.714 55.803 -0.099 0.000 0.862 390 Q CB -0.294 28.339 28.738 -0.176 0.000 0.905 390 Q HN 0.622 nan 8.270 nan 0.000 0.429 391 S N -0.283 115.348 115.700 -0.115 0.000 2.470 391 S HA -0.065 4.401 4.470 -0.006 0.000 0.225 391 S C 0.600 175.132 174.600 -0.115 0.000 1.006 391 S CA 0.698 58.838 58.200 -0.099 0.000 0.934 391 S CB -0.085 63.067 63.200 -0.079 0.000 0.778 391 S HN 0.528 nan 8.310 nan 0.000 0.517 392 N N 0.641 119.241 118.700 -0.166 0.000 2.863 392 N HA -0.171 4.565 4.740 -0.006 0.000 0.245 392 N C -0.751 174.667 175.510 -0.154 0.000 1.001 392 N CA 1.028 53.987 53.050 -0.153 0.000 0.901 392 N CB -1.504 36.933 38.487 -0.084 0.000 1.124 392 N HN 0.658 nan 8.380 nan 0.000 0.582 393 E N 0.329 120.420 120.200 -0.182 0.000 2.413 393 E HA 0.027 4.373 4.350 -0.006 0.000 0.263 393 E C 0.973 177.542 176.600 -0.052 0.000 1.015 393 E CA 0.080 56.428 56.400 -0.087 0.000 0.916 393 E CB 0.557 30.248 29.700 -0.015 0.000 0.947 393 E HN 0.280 nan 8.360 nan 0.000 0.440 394 L N 2.392 123.656 121.223 0.069 0.000 2.416 394 L HA 0.129 4.465 4.340 -0.006 0.000 0.216 394 L C 0.602 177.620 176.870 0.246 0.000 1.098 394 L CA 0.067 55.014 54.840 0.178 0.000 0.840 394 L CB 0.066 42.222 42.059 0.161 0.000 0.981 394 L HN 0.685 nan 8.230 nan 0.000 0.462 395 C N -4.209 115.192 119.300 0.168 0.000 3.176 395 C HA 0.450 4.906 4.460 -0.006 0.000 0.343 395 C C 0.093 175.129 174.990 0.076 0.000 1.332 395 C CA -1.219 57.857 59.018 0.096 0.000 1.200 395 C CB 0.756 28.527 27.740 0.052 0.000 1.440 395 C HN 0.196 nan 8.230 nan 0.000 0.458 396 S N 0.681 116.405 115.700 0.041 0.000 2.603 396 S HA 0.364 4.830 4.470 -0.006 0.000 0.268 396 S C 0.880 175.488 174.600 0.013 0.000 1.317 396 S CA 0.360 58.582 58.200 0.036 0.000 1.012 396 S CB 1.282 64.500 63.200 0.031 0.000 0.926 396 S HN 1.150 nan 8.310 nan 0.000 0.539 397 K N 0.792 121.202 120.400 0.016 0.000 2.127 397 K HA -0.175 4.141 4.320 -0.006 0.000 0.208 397 K C 2.182 178.771 176.600 -0.018 0.000 1.047 397 K CA 1.780 58.070 56.287 0.005 0.000 0.927 397 K CB -0.419 32.086 32.500 0.010 0.000 0.716 397 K HN 0.618 nan 8.250 nan 0.000 0.450 398 Q N -0.153 119.625 119.800 -0.037 0.000 2.135 398 Q HA -0.145 4.191 4.340 -0.006 0.000 0.204 398 Q C 2.008 177.926 176.000 -0.137 0.000 0.981 398 Q CA 1.158 56.913 55.803 -0.081 0.000 0.856 398 Q CB -0.353 28.324 28.738 -0.101 0.000 0.902 398 Q HN 0.307 nan 8.270 nan 0.000 0.425 399 L N 0.927 122.062 121.223 -0.147 0.000 2.201 399 L HA -0.108 4.228 4.340 -0.006 0.000 0.212 399 L C 2.144 178.979 176.870 -0.058 0.000 1.105 399 L CA 1.944 56.688 54.840 -0.159 0.000 0.775 399 L CB -0.687 41.303 42.059 -0.115 0.000 0.913 399 L HN 0.311 nan 8.230 nan 0.000 0.440 400 T N -3.025 111.513 114.554 -0.027 0.000 3.163 400 T HA -0.027 4.319 4.350 -0.006 0.000 0.260 400 T C 0.528 175.224 174.700 -0.008 0.000 1.156 400 T CA 0.082 62.181 62.100 -0.000 0.000 1.072 400 T CB -0.372 68.501 68.868 0.009 0.000 0.937 400 T HN 0.054 nan 8.240 nan 0.000 0.528 401 L N 1.835 123.043 121.223 -0.026 0.000 2.319 401 L HA 0.617 4.953 4.340 -0.006 0.000 0.281 401 L C -0.418 176.441 176.870 -0.018 0.000 1.005 401 L CA -0.665 54.164 54.840 -0.018 0.000 0.828 401 L CB 1.644 43.692 42.059 -0.018 0.000 1.227 401 L HN 0.026 nan 8.230 nan 0.000 0.415 402 S N 2.658 118.359 115.700 0.001 0.000 2.632 402 S HA 0.332 4.799 4.470 -0.006 0.000 0.267 402 S C -0.124 174.487 174.600 0.018 0.000 1.276 402 S CA -0.586 57.623 58.200 0.015 0.000 0.998 402 S CB 0.581 63.792 63.200 0.019 0.000 0.953 402 S HN 0.793 nan 8.310 nan 0.000 0.547 403 C N 3.363 122.682 119.300 0.032 0.000 2.611 403 C HA 0.085 4.541 4.460 -0.006 0.000 0.416 403 C C -0.682 174.317 174.990 0.014 0.000 1.366 403 C CA -0.835 58.199 59.018 0.027 0.000 1.761 403 C CB -0.698 27.060 27.740 0.030 0.000 2.619 403 C HN 0.723 nan 8.230 nan 0.000 0.606 404 P HA -0.107 nan 4.420 nan 0.000 0.218 404 P C 0.556 177.858 177.300 0.003 0.000 1.146 404 P CA 1.473 64.576 63.100 0.005 0.000 0.820 404 P CB 0.073 31.776 31.700 0.004 0.000 0.778 405 L N -2.478 118.746 121.223 0.001 0.000 3.202 405 L HA 0.223 4.559 4.340 -0.006 0.000 0.278 405 L C 0.284 177.152 176.870 -0.004 0.000 1.268 405 L CA -0.683 54.156 54.840 -0.003 0.000 1.034 405 L CB 0.166 42.220 42.059 -0.008 0.000 1.407 405 L HN -0.069 nan 8.230 nan 0.000 0.581 406 C N 1.502 120.804 119.300 0.002 0.000 2.633 406 C HA 0.189 4.645 4.460 -0.006 0.000 0.415 406 C C 1.692 176.682 174.990 0.001 0.000 1.393 406 C CA -0.052 58.968 59.018 0.004 0.000 1.700 406 C CB 0.019 27.766 27.740 0.012 0.000 2.541 406 C HN 0.435 nan 8.230 nan 0.000 0.603 407 V N 3.575 123.488 119.914 -0.002 0.000 2.988 407 V HA 0.363 4.480 4.120 -0.006 0.000 0.356 407 V C 0.190 176.285 176.094 0.001 0.000 1.380 407 V CA -0.069 62.230 62.300 -0.002 0.000 1.184 407 V CB -0.840 30.980 31.823 -0.006 0.000 1.204 407 V HN 0.840 nan 8.190 nan 0.000 0.530 408 N N 2.112 120.814 118.700 0.003 0.000 2.476 408 N HA 0.516 5.253 4.740 -0.006 0.000 0.257 408 N C -1.845 173.670 175.510 0.007 0.000 0.970 408 N CA -1.950 51.104 53.050 0.007 0.000 0.938 408 N CB 2.380 40.872 38.487 0.009 0.000 1.144 408 N HN 0.054 nan 8.380 nan 0.000 0.500 409 P HA -0.116 nan 4.420 nan 0.000 0.222 409 P C 1.412 178.707 177.300 -0.009 0.000 1.147 409 P CA 0.684 63.787 63.100 0.005 0.000 0.790 409 P CB 0.288 31.997 31.700 0.015 0.000 0.780 410 V N -3.124 116.790 119.914 -0.001 0.000 2.515 410 V HA -0.237 3.880 4.120 -0.006 0.000 0.250 410 V C 2.035 178.077 176.094 -0.086 0.000 1.058 410 V CA 1.681 63.961 62.300 -0.034 0.000 1.064 410 V CB -1.917 29.935 31.823 0.048 0.000 0.675 410 V HN 0.123 nan 8.190 nan 0.000 0.461 411 C N 0.514 119.800 119.300 -0.024 0.000 2.401 411 C HA -0.159 4.298 4.460 -0.006 0.000 0.276 411 C C 2.930 177.907 174.990 -0.022 0.000 1.233 411 C CA 1.908 60.928 59.018 0.003 0.000 1.753 411 C CB -1.517 26.243 27.740 0.033 0.000 2.029 411 C HN 0.708 nan 8.230 nan 0.000 0.478 412 R N 0.776 121.251 120.500 -0.042 0.000 2.115 412 R HA -0.094 4.242 4.340 -0.006 0.000 0.226 412 R C 2.012 178.254 176.300 -0.097 0.000 1.100 412 R CA 1.237 57.312 56.100 -0.042 0.000 0.980 412 R CB -0.169 30.115 30.300 -0.027 0.000 0.875 412 R HN 0.483 nan 8.270 nan 0.000 0.445 413 E N 0.072 120.141 120.200 -0.218 0.000 2.072 413 E HA -0.092 4.254 4.350 -0.006 0.000 0.190 413 E C 1.933 178.194 176.600 -0.564 0.000 0.982 413 E CA 1.646 57.777 56.400 -0.448 0.000 0.803 413 E CB -0.407 28.838 29.700 -0.758 0.000 0.755 413 E HN 0.334 nan 8.360 nan 0.000 0.453 414 T N 1.994 116.262 114.554 -0.477 0.000 2.746 414 T HA -0.171 4.175 4.350 -0.006 0.000 0.267 414 T C 1.861 176.694 174.700 0.222 0.000 1.039 414 T CA 1.706 63.745 62.100 -0.103 0.000 1.142 414 T CB -0.076 68.822 68.868 0.050 0.000 0.866 414 T HN 0.203 nan 8.240 nan 0.000 0.444 415 K N 1.194 121.677 120.400 0.139 0.000 2.009 415 K HA -0.115 4.202 4.320 -0.006 0.000 0.210 415 K C 2.407 179.118 176.600 0.185 0.000 1.049 415 K CA 1.792 58.191 56.287 0.186 0.000 0.929 415 K CB -0.371 32.182 32.500 0.088 0.000 0.714 415 K HN 0.189 nan 8.250 nan 0.000 0.440 416 S N 0.613 116.367 115.700 0.089 0.000 2.399 416 S HA -0.123 4.344 4.470 -0.006 0.000 0.231 416 S C 1.456 176.104 174.600 0.080 0.000 1.022 416 S CA 1.163 59.404 58.200 0.068 0.000 0.983 416 S CB -0.463 62.752 63.200 0.026 0.000 0.803 416 S HN 0.427 nan 8.310 nan 0.000 0.480 417 F N 1.420 121.337 119.950 -0.055 0.000 2.126 417 F HA -0.128 4.397 4.527 -0.003 0.000 0.299 417 F C 1.594 177.264 175.800 -0.217 0.000 1.096 417 F CA 1.394 59.308 58.000 -0.143 0.000 1.255 417 F CB -0.357 38.522 39.000 -0.201 0.000 0.997 417 F HN 0.169 nan 8.300 nan 0.000 0.479 418 F N 0.029 120.059 119.950 0.134 0.000 2.179 418 F HA -0.084 4.438 4.527 -0.008 0.000 0.292 418 F C 2.798 178.607 175.800 0.016 0.000 1.089 418 F CA 1.530 59.572 58.000 0.070 0.000 1.295 418 F CB -1.181 37.931 39.000 0.186 0.000 1.041 418 F HN -0.015 nan 8.300 nan 0.000 0.487 419 T N -3.366 111.307 114.554 0.198 0.000 2.881 419 T HA -0.126 4.220 4.350 -0.006 0.000 0.270 419 T C 1.721 176.444 174.700 0.038 0.000 1.068 419 T CA 1.595 63.761 62.100 0.109 0.000 1.131 419 T CB -0.557 68.362 68.868 0.084 0.000 0.871 419 T HN 0.090 nan 8.240 nan 0.000 0.479 420 S N 0.793 116.486 115.700 -0.012 0.000 2.575 420 S HA 0.175 4.641 4.470 -0.006 0.000 0.215 420 S C 0.595 175.136 174.600 -0.098 0.000 0.966 420 S CA -0.372 57.798 58.200 -0.050 0.000 0.911 420 S CB -0.097 63.070 63.200 -0.055 0.000 0.780 420 S HN 0.483 nan 8.310 nan 0.000 0.514 421 Q N 2.175 121.898 119.800 -0.127 0.000 2.304 421 Q HA 0.002 4.338 4.340 -0.006 0.000 0.301 421 Q C 0.284 176.238 176.000 -0.077 0.000 1.063 421 Q CA 0.362 56.076 55.803 -0.148 0.000 0.947 421 Q CB 0.143 28.820 28.738 -0.101 0.000 1.201 421 Q HN 0.492 nan 8.270 nan 0.000 0.389 422 Q N 2.854 122.605 119.800 -0.081 0.000 2.283 422 Q HA 0.075 4.411 4.340 -0.006 0.000 0.301 422 Q C -0.378 175.600 176.000 -0.036 0.000 1.063 422 Q CA 0.264 56.036 55.803 -0.051 0.000 0.952 422 Q CB 0.305 29.012 28.738 -0.051 0.000 1.166 422 Q HN 0.503 nan 8.270 nan 0.000 0.381 423 L N 0.000 121.206 121.223 -0.028 0.000 2.949 423 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 423 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 423 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502