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 3k1g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 K N 1.813 122.217 120.400 0.008 0.000 2.565 2 K HA 0.573 4.894 4.320 0.000 0.000 0.251 2 K C -1.532 175.055 176.600 -0.020 0.000 0.956 2 K CA -0.626 55.656 56.287 -0.007 0.000 0.809 2 K CB 2.721 35.217 32.500 -0.007 0.000 1.267 2 K HN 0.600 nan 8.250 nan 0.000 0.438 3 I N 3.716 124.266 120.570 -0.033 0.000 2.517 3 I HA -0.058 4.112 4.170 0.000 0.000 0.285 3 I C 1.502 177.598 176.117 -0.036 0.000 1.106 3 I CA 0.479 61.752 61.300 -0.044 0.000 1.402 3 I CB 0.647 38.611 38.000 -0.059 0.000 1.399 3 I HN 0.661 nan 8.210 nan 0.000 0.535 4 K N 6.584 126.965 120.400 -0.031 0.000 2.099 4 K HA 0.050 4.371 4.320 0.000 0.000 0.203 4 K C 0.149 176.731 176.600 -0.030 0.000 1.047 4 K CA 0.804 57.077 56.287 -0.023 0.000 0.963 4 K CB 0.439 32.932 32.500 -0.011 0.000 0.759 4 K HN 0.764 nan 8.250 nan 0.000 0.451 5 Q N -0.646 119.133 119.800 -0.036 0.000 2.575 5 Q HA 0.456 4.796 4.340 0.000 0.000 0.290 5 Q C -1.528 174.419 176.000 -0.087 0.000 0.963 5 Q CA -1.152 54.610 55.803 -0.069 0.000 0.783 5 Q CB 2.299 31.013 28.738 -0.040 0.000 1.467 5 Q HN -0.103 nan 8.270 nan 0.000 0.402 6 V N 0.995 120.804 119.914 -0.175 0.000 2.577 6 V HA 0.457 4.577 4.120 0.000 0.000 0.303 6 V C -1.410 174.522 176.094 -0.269 0.000 1.042 6 V CA -0.579 61.637 62.300 -0.140 0.000 0.872 6 V CB 1.664 33.432 31.823 -0.091 0.000 0.998 6 V HN 0.762 nan 8.190 nan 0.000 0.423 7 H N 1.800 120.855 119.070 -0.026 0.000 2.622 7 H HA 0.843 5.399 4.556 0.000 0.000 0.363 7 H C -0.830 174.490 175.328 -0.013 0.000 1.151 7 H CA -0.524 55.515 56.048 -0.014 0.000 1.184 7 H CB 2.275 32.035 29.762 -0.005 0.000 1.643 7 H HN 0.505 nan 8.280 nan 0.000 0.531 8 V N 3.059 123.038 119.914 0.109 0.000 2.971 8 V HA 0.637 4.758 4.120 0.000 0.000 0.309 8 V C -1.502 174.618 176.094 0.043 0.000 1.130 8 V CA -0.682 61.648 62.300 0.050 0.000 0.964 8 V CB 1.833 33.661 31.823 0.008 0.000 1.029 8 V HN 0.963 nan 8.190 nan 0.000 0.427 9 R N 4.975 125.484 120.500 0.015 0.000 2.673 9 R HA 0.899 5.239 4.340 0.000 0.000 0.281 9 R C -0.640 175.650 176.300 -0.016 0.000 0.991 9 R CA -0.427 55.674 56.100 0.002 0.000 0.896 9 R CB 2.016 32.314 30.300 -0.004 0.000 1.201 9 R HN 0.949 nan 8.270 nan 0.000 0.457 10 A N 1.412 124.223 122.820 -0.016 0.000 2.371 10 A HA 0.454 4.774 4.320 0.000 0.000 0.257 10 A C -0.308 177.260 177.584 -0.026 0.000 1.089 10 A CA -0.244 51.779 52.037 -0.023 0.000 0.794 10 A CB 0.928 19.915 19.000 -0.020 0.000 1.029 10 A HN 0.665 nan 8.150 nan 0.000 0.488 11 S N 0.806 116.486 115.700 -0.032 0.000 2.571 11 S HA 0.607 5.078 4.470 0.000 0.000 0.284 11 S C -1.070 173.512 174.600 -0.031 0.000 1.128 11 S CA -0.721 57.459 58.200 -0.033 0.000 0.970 11 S CB 0.683 63.855 63.200 -0.045 0.000 1.039 11 S HN 0.611 nan 8.310 nan 0.000 0.485 12 K N 4.143 124.529 120.400 -0.023 0.000 2.613 12 K HA 0.523 4.843 4.320 0.000 0.000 0.248 12 K C -1.410 175.180 176.600 -0.017 0.000 0.959 12 K CA -0.324 55.950 56.287 -0.022 0.000 0.855 12 K CB 1.569 34.059 32.500 -0.018 0.000 1.143 12 K HN 0.567 nan 8.250 nan 0.000 0.437 13 I N 3.015 123.573 120.570 -0.019 0.000 2.447 13 I HA 0.235 4.405 4.170 0.000 0.000 0.287 13 I C -0.139 175.972 176.117 -0.010 0.000 1.023 13 I CA -0.901 60.391 61.300 -0.013 0.000 1.083 13 I CB 1.825 39.815 38.000 -0.017 0.000 1.245 13 I HN 0.415 nan 8.210 nan 0.000 0.434 14 K N 6.623 127.021 120.400 -0.003 0.000 2.355 14 K HA 0.349 4.669 4.320 0.000 0.000 0.270 14 K C -0.845 175.758 176.600 0.005 0.000 1.003 14 K CA -0.245 56.044 56.287 0.003 0.000 0.957 14 K CB 0.740 33.245 32.500 0.007 0.000 0.939 14 K HN 0.541 nan 8.250 nan 0.000 0.482 15 L N 4.654 125.884 121.223 0.011 0.000 2.375 15 L HA 0.164 4.504 4.340 0.000 0.000 0.271 15 L C 1.268 178.151 176.870 0.022 0.000 1.107 15 L CA -0.322 54.525 54.840 0.012 0.000 0.806 15 L CB 1.107 43.178 42.059 0.020 0.000 1.146 15 L HN 0.752 nan 8.230 nan 0.000 0.447 16 K N 1.424 121.836 120.400 0.021 0.000 2.442 16 K HA -0.124 4.197 4.320 0.000 0.000 0.199 16 K C -0.216 176.404 176.600 0.034 0.000 1.044 16 K CA 0.920 57.223 56.287 0.026 0.000 0.941 16 K CB -0.121 32.395 32.500 0.027 0.000 0.759 16 K HN 0.660 nan 8.250 nan 0.000 0.472 17 E N -0.624 119.604 120.200 0.045 0.000 2.431 17 E HA 0.037 4.387 4.350 0.000 0.000 0.287 17 E C -0.996 175.660 176.600 0.093 0.000 1.032 17 E CA -0.857 55.579 56.400 0.061 0.000 0.839 17 E CB 0.530 30.267 29.700 0.061 0.000 1.218 17 E HN 0.028 nan 8.360 nan 0.000 0.424 18 T N 0.045 114.654 114.554 0.092 0.000 2.939 18 T HA 0.227 4.577 4.350 0.000 0.000 0.319 18 T C -0.289 174.532 174.700 0.203 0.000 1.082 18 T CA -0.210 61.963 62.100 0.121 0.000 1.133 18 T CB 0.210 69.126 68.868 0.080 0.000 1.019 18 T HN 0.387 nan 8.240 nan 0.000 0.548 19 F N 1.772 121.742 119.950 0.032 0.000 2.477 19 F HA 0.516 5.043 4.527 0.000 0.000 0.335 19 F C -0.438 175.388 175.800 0.043 0.000 1.130 19 F CA -0.836 57.184 58.000 0.033 0.000 0.948 19 F CB 1.895 40.917 39.000 0.037 0.000 1.154 19 F HN 0.749 nan 8.300 nan 0.000 0.439 20 T N 7.963 122.239 114.554 -0.463 0.000 2.786 20 T HA 0.638 4.988 4.350 0.000 0.000 0.283 20 T C -0.182 174.161 174.700 -0.594 0.000 0.992 20 T CA -0.391 61.466 62.100 -0.405 0.000 0.954 20 T CB 0.782 69.527 68.868 -0.205 0.000 0.934 20 T HN 0.567 nan 8.240 nan 0.000 0.440 21 I N -0.196 120.081 120.570 -0.487 0.000 3.170 21 I HA 0.828 4.998 4.170 0.000 0.000 0.312 21 I C 1.426 177.336 176.117 -0.344 0.000 1.085 21 I CA -1.457 59.585 61.300 -0.430 0.000 0.999 21 I CB 1.160 38.926 38.000 -0.390 0.000 1.233 21 I HN 0.543 nan 8.210 nan 0.000 0.467 22 A N 2.014 124.650 122.820 -0.307 0.000 1.986 22 A HA -0.068 4.252 4.320 0.000 0.000 0.220 22 A C 1.946 179.348 177.584 -0.304 0.000 1.171 22 A CA 1.674 53.552 52.037 -0.265 0.000 0.640 22 A CB -1.034 17.814 19.000 -0.253 0.000 0.811 22 A HN 0.763 nan 8.150 nan 0.000 0.451 23 L N -1.953 118.991 121.223 -0.466 0.000 2.478 23 L HA 0.269 4.609 4.340 0.000 0.000 0.223 23 L C 1.321 177.815 176.870 -0.627 0.000 1.140 23 L CA 0.395 54.867 54.840 -0.612 0.000 0.842 23 L CB -0.667 40.812 42.059 -0.967 0.000 0.953 23 L HN 0.625 nan 8.230 nan 0.000 0.452 24 G N -0.525 107.983 108.800 -0.488 0.000 2.339 24 G HA2 0.164 4.124 3.960 0.000 0.000 0.275 24 G HA3 0.164 4.124 3.960 0.000 0.000 0.275 24 G C -1.001 173.892 174.900 -0.011 0.000 1.323 24 G CA -0.170 44.847 45.100 -0.139 0.000 0.927 24 G HN -0.012 nan 8.290 nan 0.000 0.486 25 T N -1.792 112.865 114.554 0.171 0.000 2.893 25 T HA 0.752 5.103 4.350 0.000 0.000 0.291 25 T C -0.515 174.318 174.700 0.222 0.000 1.028 25 T CA -0.486 61.700 62.100 0.144 0.000 0.995 25 T CB 2.035 70.940 68.868 0.062 0.000 1.051 25 T HN 1.467 nan 8.240 nan 0.000 0.470 26 I N 1.910 122.611 120.570 0.218 0.000 2.646 26 I HA 0.538 4.708 4.170 0.000 0.000 0.299 26 I C 0.357 176.557 176.117 0.138 0.000 1.036 26 I CA -0.962 60.437 61.300 0.165 0.000 1.074 26 I CB 2.025 40.140 38.000 0.192 0.000 1.258 26 I HN 1.088 nan 8.210 nan 0.000 0.430 27 E N 3.740 123.987 120.200 0.078 0.000 2.676 27 E HA 0.220 4.570 4.350 0.000 0.000 0.225 27 E C -0.341 176.280 176.600 0.036 0.000 0.944 27 E CA -0.304 56.134 56.400 0.064 0.000 1.156 27 E CB 0.830 30.560 29.700 0.049 0.000 1.117 27 E HN 0.354 nan 8.360 nan 0.000 0.523 28 S N 0.320 116.032 115.700 0.020 0.000 2.546 28 S HA 0.632 5.103 4.470 0.000 0.000 0.272 28 S C -1.486 173.104 174.600 -0.018 0.000 1.140 28 S CA -0.360 57.840 58.200 -0.001 0.000 0.920 28 S CB 1.685 64.882 63.200 -0.006 0.000 1.083 28 S HN 0.354 nan 8.310 nan 0.000 0.476 29 A N 3.743 126.548 122.820 -0.026 0.000 2.391 29 A HA 0.543 4.864 4.320 0.000 0.000 0.316 29 A C -0.856 176.702 177.584 -0.043 0.000 1.381 29 A CA -0.391 51.621 52.037 -0.041 0.000 0.998 29 A CB -0.140 18.831 19.000 -0.047 0.000 1.147 29 A HN 0.715 nan 8.150 nan 0.000 0.545 30 D N 2.020 122.389 120.400 -0.051 0.000 2.303 30 D HA 0.558 5.198 4.640 0.000 0.000 0.236 30 D C 0.013 176.279 176.300 -0.056 0.000 1.068 30 D CA 0.263 54.233 54.000 -0.049 0.000 0.830 30 D CB 1.674 42.445 40.800 -0.050 0.000 1.109 30 D HN 0.558 nan 8.370 nan 0.000 0.496 31 S N -0.096 115.573 115.700 -0.051 0.000 2.638 31 S HA 0.834 5.304 4.470 0.000 0.000 0.274 31 S C -1.085 173.487 174.600 -0.046 0.000 1.157 31 S CA -1.093 57.075 58.200 -0.053 0.000 0.826 31 S CB 1.776 64.943 63.200 -0.054 0.000 1.139 31 S HN 0.386 nan 8.310 nan 0.000 0.474 32 A N 1.247 124.041 122.820 -0.044 0.000 2.276 32 A HA 0.771 5.091 4.320 0.000 0.000 0.316 32 A C -0.473 177.094 177.584 -0.028 0.000 1.229 32 A CA -0.817 51.198 52.037 -0.036 0.000 0.851 32 A CB 0.033 19.011 19.000 -0.038 0.000 1.165 32 A HN 0.799 nan 8.150 nan 0.000 0.513 33 I N 3.075 123.630 120.570 -0.025 0.000 2.354 33 I HA 0.380 4.551 4.170 0.000 0.000 0.292 33 I C -0.615 175.512 176.117 0.016 0.000 0.989 33 I CA -0.708 60.584 61.300 -0.015 0.000 1.188 33 I CB 1.784 39.751 38.000 -0.055 0.000 1.342 33 I HN 0.296 nan 8.210 nan 0.000 0.457 34 V N 6.082 126.021 119.914 0.042 0.000 2.667 34 V HA 0.396 4.516 4.120 0.000 0.000 0.308 34 V C -0.283 175.845 176.094 0.057 0.000 1.048 34 V CA -0.590 61.736 62.300 0.044 0.000 0.928 34 V CB 2.185 34.021 31.823 0.022 0.000 1.004 34 V HN 0.682 nan 8.190 nan 0.000 0.444 35 E N 4.104 124.317 120.200 0.021 0.000 2.244 35 E HA 0.532 4.882 4.350 0.000 0.000 0.260 35 E C -1.403 175.148 176.600 -0.081 0.000 0.884 35 E CA -0.380 55.966 56.400 -0.090 0.000 0.777 35 E CB 2.361 32.047 29.700 -0.022 0.000 1.197 35 E HN 0.505 nan 8.360 nan 0.000 0.416 36 I N 2.446 122.923 120.570 -0.154 0.000 2.378 36 I HA 0.283 4.454 4.170 0.000 0.000 0.291 36 I C -0.111 175.931 176.117 -0.125 0.000 0.992 36 I CA -0.508 60.727 61.300 -0.109 0.000 1.154 36 I CB 1.648 39.583 38.000 -0.108 0.000 1.315 36 I HN 0.444 nan 8.210 nan 0.000 0.448 37 E N 5.049 125.205 120.200 -0.073 0.000 2.222 37 E HA 0.424 4.774 4.350 0.000 0.000 0.267 37 E C -0.634 175.939 176.600 -0.046 0.000 0.884 37 E CA -0.588 55.774 56.400 -0.062 0.000 0.764 37 E CB 1.795 31.479 29.700 -0.027 0.000 1.169 37 E HN 0.688 nan 8.360 nan 0.000 0.413 38 T N 1.119 115.646 114.554 -0.045 0.000 2.847 38 T HA 0.192 4.542 4.350 0.000 0.000 0.279 38 T C 1.078 175.768 174.700 -0.017 0.000 0.984 38 T CA -0.701 61.381 62.100 -0.031 0.000 0.988 38 T CB 1.146 69.999 68.868 -0.026 0.000 1.040 38 T HN 0.434 nan 8.240 nan 0.000 0.528 39 E N 0.908 121.101 120.200 -0.012 0.000 2.118 39 E HA -0.157 4.193 4.350 0.000 0.000 0.195 39 E C 2.087 178.684 176.600 -0.004 0.000 0.992 39 E CA 1.398 57.794 56.400 -0.007 0.000 0.804 39 E CB -0.147 29.550 29.700 -0.005 0.000 0.741 39 E HN 0.908 nan 8.360 nan 0.000 0.458 40 E N -0.133 120.065 120.200 -0.003 0.000 2.511 40 E HA -0.034 4.316 4.350 0.000 0.000 0.196 40 E C 1.084 177.683 176.600 -0.003 0.000 1.066 40 E CA 0.891 57.291 56.400 -0.001 0.000 0.871 40 E CB 0.039 29.741 29.700 0.004 0.000 0.863 40 E HN 0.230 nan 8.360 nan 0.000 0.520 41 G N 1.100 109.896 108.800 -0.007 0.000 2.159 41 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 41 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 41 G C 0.118 175.007 174.900 -0.018 0.000 0.986 41 G CA 0.140 45.234 45.100 -0.009 0.000 0.651 41 G HN 0.233 nan 8.290 nan 0.000 0.523 42 L N 0.692 121.900 121.223 -0.024 0.000 2.397 42 L HA 0.607 4.948 4.340 0.000 0.000 0.271 42 L C 0.377 177.202 176.870 -0.075 0.000 1.148 42 L CA -0.684 54.133 54.840 -0.038 0.000 0.825 42 L CB 1.520 43.560 42.059 -0.032 0.000 1.117 42 L HN -0.039 nan 8.230 nan 0.000 0.456 43 V N 1.595 121.443 119.914 -0.109 0.000 2.531 43 V HA 0.624 4.744 4.120 0.000 0.000 0.301 43 V C 0.309 176.209 176.094 -0.323 0.000 1.034 43 V CA -0.546 61.624 62.300 -0.217 0.000 0.865 43 V CB 1.721 33.399 31.823 -0.242 0.000 0.995 43 V HN 0.885 nan 8.190 nan 0.000 0.424 44 G N 2.711 111.295 108.800 -0.361 0.000 2.420 44 G HA2 0.667 4.627 3.960 0.000 0.000 0.331 44 G HA3 0.667 4.627 3.960 0.000 0.000 0.331 44 G C -1.786 172.851 174.900 -0.438 0.000 1.168 44 G CA -0.428 44.484 45.100 -0.314 0.000 0.936 44 G HN 0.453 nan 8.290 nan 0.000 0.479 45 Y N 0.128 120.412 120.300 -0.026 0.000 2.352 45 Y HA 0.647 5.197 4.550 0.000 0.000 0.339 45 Y C 0.820 176.702 175.900 -0.031 0.000 0.992 45 Y CA -0.321 57.762 58.100 -0.028 0.000 1.100 45 Y CB 2.498 40.941 38.460 -0.029 0.000 1.192 45 Y HN 0.754 nan 8.280 nan 0.000 0.458 46 G N 1.504 110.377 108.800 0.122 0.000 2.658 46 G HA2 0.651 4.612 3.960 0.000 0.000 0.292 46 G HA3 0.651 4.612 3.960 0.000 0.000 0.292 46 G C -1.849 173.077 174.900 0.044 0.000 1.320 46 G CA -0.800 44.336 45.100 0.060 0.000 0.933 46 G HN 0.522 nan 8.290 nan 0.000 0.476 47 E N -1.008 119.202 120.200 0.016 0.000 2.366 47 E HA 0.584 4.935 4.350 0.000 0.000 0.278 47 E C -0.925 175.665 176.600 -0.016 0.000 0.923 47 E CA -1.072 55.324 56.400 -0.005 0.000 0.761 47 E CB 2.047 31.736 29.700 -0.020 0.000 1.231 47 E HN 0.804 nan 8.360 nan 0.000 0.443 48 G N 1.494 110.277 108.800 -0.027 0.000 3.114 48 G HA2 0.528 4.488 3.960 0.000 0.000 0.320 48 G HA3 0.528 4.488 3.960 0.000 0.000 0.320 48 G C -0.484 174.383 174.900 -0.055 0.000 1.453 48 G CA -0.439 44.638 45.100 -0.039 0.000 1.084 48 G HN 0.425 nan 8.290 nan 0.000 0.516 49 G N 3.801 112.564 108.800 -0.062 0.000 2.800 49 G HA2 0.620 4.580 3.960 0.000 0.000 0.340 49 G HA3 0.620 4.580 3.960 0.000 0.000 0.340 49 G C -2.324 172.526 174.900 -0.083 0.000 1.089 49 G CA -1.288 43.770 45.100 -0.070 0.000 1.144 49 G HN 0.413 nan 8.290 nan 0.000 0.461 50 P HA 0.260 nan 4.420 nan 0.000 0.279 50 P C 0.225 177.448 177.300 -0.128 0.000 1.239 50 P CA -0.100 62.938 63.100 -0.103 0.000 0.789 50 P CB 2.150 33.793 31.700 -0.095 0.000 0.933 51 G N 3.239 111.960 108.800 -0.132 0.000 2.547 51 G HA2 0.203 4.164 3.960 0.000 0.000 0.327 51 G HA3 0.203 4.164 3.960 0.000 0.000 0.327 51 G C 0.894 175.671 174.900 -0.206 0.000 1.118 51 G CA -0.598 44.374 45.100 -0.214 0.000 1.022 51 G HN 0.594 nan 8.290 nan 0.000 0.464 52 I N 2.488 122.888 120.570 -0.285 0.000 2.236 52 I HA -0.198 3.972 4.170 0.000 0.000 0.249 52 I C 1.913 178.019 176.117 -0.018 0.000 1.102 52 I CA 1.364 62.575 61.300 -0.148 0.000 1.365 52 I CB 0.126 38.035 38.000 -0.150 0.000 1.051 52 I HN 0.668 nan 8.210 nan 0.000 0.420 53 F N -1.418 118.554 119.950 0.037 0.000 2.692 53 F HA 0.256 4.783 4.527 0.000 0.000 0.303 53 F C 1.352 177.188 175.800 0.060 0.000 1.114 53 F CA -0.475 57.550 58.000 0.042 0.000 1.361 53 F CB -0.195 38.820 39.000 0.024 0.000 1.063 53 F HN -0.105 nan 8.300 nan 0.000 0.550 54 I N 0.697 121.478 120.570 0.351 0.000 3.570 54 I HA -0.014 4.157 4.170 0.000 0.000 0.270 54 I C 2.152 178.424 176.117 0.259 0.000 1.162 54 I CA 1.398 62.865 61.300 0.278 0.000 1.413 54 I CB -0.603 37.494 38.000 0.162 0.000 1.437 54 I HN 0.263 nan 8.210 nan 0.000 0.457 55 T N -2.623 112.033 114.554 0.170 0.000 2.975 55 T HA 0.347 4.697 4.350 0.000 0.000 0.257 55 T C 1.507 176.388 174.700 0.303 0.000 1.003 55 T CA 0.674 62.942 62.100 0.279 0.000 0.932 55 T CB 0.850 69.803 68.868 0.142 0.000 1.087 55 T HN 0.454 nan 8.240 nan 0.000 0.512 56 G N 1.460 110.366 108.800 0.176 0.000 2.179 56 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 56 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 56 G C -0.195 174.766 174.900 0.103 0.000 0.977 56 G CA 0.185 45.369 45.100 0.140 0.000 0.641 56 G HN 0.672 nan 8.290 nan 0.000 0.533 57 E N 0.993 121.238 120.200 0.074 0.000 2.373 57 E HA 0.512 4.862 4.350 0.000 0.000 0.263 57 E C 0.825 177.408 176.600 -0.029 0.000 1.073 57 E CA 0.512 56.919 56.400 0.011 0.000 0.894 57 E CB 0.740 30.410 29.700 -0.050 0.000 1.008 57 E HN 0.449 nan 8.360 nan 0.000 0.420 58 T N -0.839 113.694 114.554 -0.035 0.000 2.926 58 T HA 0.244 4.594 4.350 0.000 0.000 0.289 58 T C 0.592 175.258 174.700 -0.056 0.000 1.054 58 T CA -0.907 61.165 62.100 -0.047 0.000 1.015 58 T CB 1.086 69.935 68.868 -0.032 0.000 1.167 58 T HN 0.313 nan 8.240 nan 0.000 0.526 59 L N 1.492 122.682 121.223 -0.056 0.000 2.056 59 L HA 0.185 4.525 4.340 0.000 0.000 0.207 59 L C 2.750 179.589 176.870 -0.052 0.000 1.078 59 L CA 2.461 57.268 54.840 -0.055 0.000 0.749 59 L CB -1.412 40.618 42.059 -0.049 0.000 0.901 59 L HN 0.940 nan 8.230 nan 0.000 0.433 60 A N -0.550 122.243 122.820 -0.045 0.000 1.902 60 A HA -0.085 4.235 4.320 0.000 0.000 0.217 60 A C 2.333 179.884 177.584 -0.054 0.000 1.181 60 A CA 1.633 53.644 52.037 -0.043 0.000 0.623 60 A CB -1.597 17.383 19.000 -0.033 0.000 0.818 60 A HN 0.531 nan 8.150 nan 0.000 0.443 61 G N -1.282 107.485 108.800 -0.053 0.000 2.402 61 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 61 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 61 G C 1.568 176.409 174.900 -0.098 0.000 1.162 61 G CA 1.604 46.664 45.100 -0.065 0.000 0.777 61 G HN 0.425 nan 8.290 nan 0.000 0.539 62 T N 1.388 115.886 114.554 -0.094 0.000 2.788 62 T HA -0.035 4.315 4.350 0.000 0.000 0.268 62 T C 2.422 177.050 174.700 -0.120 0.000 1.044 62 T CA 0.886 62.919 62.100 -0.112 0.000 1.139 62 T CB -0.179 68.636 68.868 -0.088 0.000 0.867 62 T HN 0.143 nan 8.240 nan 0.000 0.454 63 L N 0.646 121.814 121.223 -0.092 0.000 1.994 63 L HA -0.105 4.236 4.340 0.000 0.000 0.208 63 L C 2.815 179.621 176.870 -0.107 0.000 1.071 63 L CA 1.666 56.456 54.840 -0.083 0.000 0.745 63 L CB -0.531 41.493 42.059 -0.058 0.000 0.892 63 L HN 0.334 nan 8.230 nan 0.000 0.431 64 E N -0.383 119.751 120.200 -0.109 0.000 2.118 64 E HA -0.218 4.132 4.350 0.000 0.000 0.195 64 E C 1.912 178.394 176.600 -0.197 0.000 0.992 64 E CA 1.844 58.171 56.400 -0.121 0.000 0.804 64 E CB 0.076 29.717 29.700 -0.097 0.000 0.741 64 E HN 0.402 nan 8.360 nan 0.000 0.458 65 T N 1.070 115.462 114.554 -0.270 0.000 2.737 65 T HA -0.079 4.271 4.350 0.000 0.000 0.265 65 T C 1.894 176.195 174.700 -0.665 0.000 1.038 65 T CA 1.224 63.016 62.100 -0.513 0.000 1.144 65 T CB -0.184 68.355 68.868 -0.548 0.000 0.866 65 T HN 0.185 nan 8.240 nan 0.000 0.434 66 I N 1.048 121.393 120.570 -0.375 0.000 2.194 66 I HA -0.217 3.953 4.170 0.000 0.000 0.246 66 I C 2.662 178.716 176.117 -0.106 0.000 1.093 66 I CA 1.489 62.683 61.300 -0.176 0.000 1.355 66 I CB -0.365 37.596 38.000 -0.066 0.000 1.046 66 I HN 0.368 nan 8.210 nan 0.000 0.413 67 E N 0.642 120.767 120.200 -0.125 0.000 2.051 67 E HA -0.215 4.135 4.350 0.000 0.000 0.192 67 E C 2.354 178.912 176.600 -0.070 0.000 0.991 67 E CA 1.178 57.528 56.400 -0.084 0.000 0.799 67 E CB -0.147 29.504 29.700 -0.081 0.000 0.748 67 E HN 0.455 nan 8.360 nan 0.000 0.449 68 L N 0.253 121.403 121.223 -0.123 0.000 2.012 68 L HA -0.220 4.120 4.340 0.000 0.000 0.210 68 L C 2.466 179.375 176.870 0.065 0.000 1.073 68 L CA 1.006 55.804 54.840 -0.070 0.000 0.748 68 L CB -0.470 41.507 42.059 -0.137 0.000 0.891 68 L HN 0.119 nan 8.230 nan 0.000 0.431 69 F N 0.442 120.362 119.950 -0.051 0.000 2.095 69 F HA -0.137 4.390 4.527 0.000 0.000 0.298 69 F C 2.565 178.324 175.800 -0.068 0.000 1.104 69 F CA 1.058 59.022 58.000 -0.060 0.000 1.232 69 F CB -1.763 37.196 39.000 -0.069 0.000 0.987 69 F HN 0.040 nan 8.300 nan 0.000 0.475 70 G N -0.552 108.323 108.800 0.126 0.000 2.476 70 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 70 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 70 G C 1.557 176.453 174.900 -0.007 0.000 1.164 70 G CA 0.897 46.010 45.100 0.022 0.000 0.768 70 G HN 0.396 nan 8.290 nan 0.000 0.560 71 Q N 0.146 119.943 119.800 -0.005 0.000 2.124 71 Q HA 0.025 4.365 4.340 0.000 0.000 0.202 71 Q C 2.914 178.912 176.000 -0.004 0.000 0.977 71 Q CA 1.175 56.969 55.803 -0.015 0.000 0.850 71 Q CB -0.237 28.493 28.738 -0.013 0.000 0.901 71 Q HN 0.510 nan 8.270 nan 0.000 0.429 72 A N 1.252 124.085 122.820 0.021 0.000 2.066 72 A HA -0.056 4.264 4.320 0.000 0.000 0.218 72 A C 1.917 179.492 177.584 -0.015 0.000 1.157 72 A CA 0.753 52.798 52.037 0.015 0.000 0.670 72 A CB -0.462 18.567 19.000 0.049 0.000 0.804 72 A HN 0.526 nan 8.150 nan 0.000 0.453 73 I N -3.400 117.155 120.570 -0.026 0.000 3.956 73 I HA 0.360 4.530 4.170 0.000 0.000 0.333 73 I C -0.130 175.957 176.117 -0.050 0.000 1.302 73 I CA -0.442 60.825 61.300 -0.054 0.000 1.122 73 I CB -0.067 37.883 38.000 -0.084 0.000 1.013 73 I HN -0.036 nan 8.210 nan 0.000 0.405 74 I N 3.615 124.161 120.570 -0.039 0.000 2.668 74 I HA 0.145 4.315 4.170 0.000 0.000 0.285 74 I C 1.488 177.585 176.117 -0.033 0.000 1.168 74 I CA 1.341 62.618 61.300 -0.039 0.000 1.424 74 I CB 0.349 38.327 38.000 -0.035 0.000 1.377 74 I HN 0.562 nan 8.210 nan 0.000 0.560 75 G N 5.247 114.028 108.800 -0.032 0.000 2.176 75 G HA2 -0.222 3.739 3.960 0.000 0.000 0.253 75 G HA3 -0.222 3.739 3.960 0.000 0.000 0.253 75 G C 0.050 174.935 174.900 -0.025 0.000 0.979 75 G CA -0.446 44.639 45.100 -0.025 0.000 0.641 75 G HN 0.461 nan 8.290 nan 0.000 0.530 76 L N 0.282 121.484 121.223 -0.035 0.000 2.375 76 L HA 0.479 4.819 4.340 0.000 0.000 0.268 76 L C 0.482 177.332 176.870 -0.032 0.000 1.058 76 L CA -1.141 53.677 54.840 -0.037 0.000 0.803 76 L CB 1.047 43.072 42.059 -0.056 0.000 1.212 76 L HN 0.129 nan 8.230 nan 0.000 0.451 77 N N 1.833 120.523 118.700 -0.016 0.000 2.422 77 N HA 0.167 4.907 4.740 0.000 0.000 0.264 77 N C -2.007 173.492 175.510 -0.019 0.000 1.063 77 N CA -1.756 51.303 53.050 0.016 0.000 0.959 77 N CB 1.824 40.348 38.487 0.061 0.000 1.087 77 N HN 0.232 nan 8.380 nan 0.000 0.483 78 P HA -0.080 nan 4.420 nan 0.000 0.217 78 P C 0.833 177.962 177.300 -0.285 0.000 1.148 78 P CA 1.183 64.155 63.100 -0.215 0.000 0.828 78 P CB 0.034 31.559 31.700 -0.292 0.000 0.783 79 F N -1.257 118.616 119.950 -0.129 0.000 2.365 79 F HA -0.057 4.470 4.527 0.000 0.000 0.300 79 F C 1.418 177.155 175.800 -0.105 0.000 1.090 79 F CA 0.840 58.764 58.000 -0.127 0.000 1.408 79 F CB -0.842 38.106 39.000 -0.086 0.000 1.060 79 F HN -0.122 nan 8.300 nan 0.000 0.534 80 N N 1.338 120.074 118.700 0.060 0.000 3.254 80 N HA -0.036 4.705 4.740 0.000 0.000 0.308 80 N C 1.368 176.848 175.510 -0.050 0.000 1.281 80 N CA 0.095 53.155 53.050 0.018 0.000 1.212 80 N CB -0.499 37.990 38.487 0.004 0.000 1.478 80 N HN 0.147 nan 8.380 nan 0.000 0.548 81 I N 0.672 121.206 120.570 -0.061 0.000 2.361 81 I HA -0.186 3.984 4.170 0.000 0.000 0.251 81 I C 1.802 177.850 176.117 -0.116 0.000 1.133 81 I CA 1.362 62.597 61.300 -0.108 0.000 1.413 81 I CB 0.068 38.054 38.000 -0.023 0.000 1.073 81 I HN 0.293 nan 8.210 nan 0.000 0.424 82 E N 0.605 120.788 120.200 -0.028 0.000 2.049 82 E HA -0.319 4.031 4.350 0.000 0.000 0.198 82 E C 2.193 178.764 176.600 -0.049 0.000 1.007 82 E CA 1.672 58.061 56.400 -0.018 0.000 0.809 82 E CB -0.404 29.335 29.700 0.066 0.000 0.749 82 E HN 0.558 nan 8.360 nan 0.000 0.450 83 K N 0.624 120.995 120.400 -0.047 0.000 2.155 83 K HA -0.038 4.282 4.320 0.000 0.000 0.203 83 K C 2.297 178.833 176.600 -0.106 0.000 1.052 83 K CA 0.488 56.741 56.287 -0.057 0.000 0.948 83 K CB -0.048 32.427 32.500 -0.042 0.000 0.728 83 K HN 0.018 nan 8.250 nan 0.000 0.448 84 I N 0.711 121.186 120.570 -0.159 0.000 2.226 84 I HA -0.298 3.873 4.170 0.000 0.000 0.245 84 I C 2.233 178.151 176.117 -0.332 0.000 1.100 84 I CA 1.124 62.273 61.300 -0.253 0.000 1.374 84 I CB -0.337 37.479 38.000 -0.307 0.000 1.057 84 I HN 0.321 nan 8.210 nan 0.000 0.413 85 H N 0.091 119.008 119.070 -0.255 0.000 2.428 85 H HA -0.130 4.426 4.556 0.000 0.000 0.296 85 H C 2.063 177.272 175.328 -0.198 0.000 1.062 85 H CA 1.240 57.129 56.048 -0.265 0.000 1.350 85 H CB 0.033 29.598 29.762 -0.327 0.000 1.403 85 H HN 0.457 nan 8.280 nan 0.000 0.533 86 E N 0.710 120.884 120.200 -0.042 0.000 2.077 86 E HA -0.111 4.240 4.350 0.000 0.000 0.193 86 E C 2.212 178.777 176.600 -0.059 0.000 0.989 86 E CA 1.014 57.394 56.400 -0.033 0.000 0.800 86 E CB 0.243 29.928 29.700 -0.025 0.000 0.746 86 E HN 0.098 nan 8.360 nan 0.000 0.452 87 V N 1.128 120.981 119.914 -0.102 0.000 2.358 87 V HA -0.277 3.843 4.120 0.000 0.000 0.246 87 V C 2.442 178.447 176.094 -0.148 0.000 1.047 87 V CA 1.858 64.096 62.300 -0.104 0.000 1.035 87 V CB -0.408 31.345 31.823 -0.117 0.000 0.658 87 V HN 0.376 nan 8.190 nan 0.000 0.452 88 M N -0.465 118.932 119.600 -0.338 0.000 2.132 88 M HA -0.140 4.340 4.480 0.000 0.000 0.263 88 M C 1.963 178.162 176.300 -0.169 0.000 1.065 88 M CA 1.619 56.535 55.300 -0.640 0.000 1.122 88 M CB -0.635 31.224 32.600 -1.234 0.000 1.365 88 M HN 0.299 nan 8.290 nan 0.000 0.411 89 D N 0.468 120.819 120.400 -0.081 0.000 2.178 89 D HA -0.135 4.505 4.640 0.000 0.000 0.201 89 D C 1.975 178.312 176.300 0.062 0.000 0.980 89 D CA 1.007 55.025 54.000 0.031 0.000 0.842 89 D CB -0.274 40.545 40.800 0.033 0.000 0.948 89 D HN 0.118 nan 8.370 nan 0.000 0.472 90 K N 0.597 121.019 120.400 0.038 0.000 2.155 90 K HA 0.024 4.344 4.320 0.000 0.000 0.203 90 K C 2.172 178.825 176.600 0.087 0.000 1.052 90 K CA 0.275 56.593 56.287 0.052 0.000 0.948 90 K CB -0.178 32.339 32.500 0.028 0.000 0.728 90 K HN 0.245 nan 8.250 nan 0.000 0.448 91 I N -0.279 120.374 120.570 0.139 0.000 2.333 91 I HA -0.120 4.051 4.170 0.000 0.000 0.246 91 I C 1.018 177.247 176.117 0.187 0.000 1.106 91 I CA 0.386 61.800 61.300 0.190 0.000 1.411 91 I CB 0.130 38.329 38.000 0.332 0.000 1.082 91 I HN -0.074 nan 8.210 nan 0.000 0.420 92 S N -0.257 115.597 115.700 0.258 0.000 2.532 92 S HA 0.594 5.065 4.470 0.000 0.000 0.299 92 S C 0.544 175.257 174.600 0.187 0.000 1.105 92 S CA -0.374 57.945 58.200 0.199 0.000 1.018 92 S CB 1.836 65.160 63.200 0.207 0.000 1.021 92 S HN 0.199 nan 8.310 nan 0.000 0.483 93 A N 3.699 126.619 122.820 0.168 0.000 2.066 93 A HA 0.337 4.657 4.320 0.000 0.000 0.218 93 A C 0.295 178.058 177.584 0.300 0.000 1.157 93 A CA 0.697 52.846 52.037 0.186 0.000 0.670 93 A CB -0.262 18.827 19.000 0.149 0.000 0.804 93 A HN 1.070 nan 8.150 nan 0.000 0.453 94 F N -2.091 117.919 119.950 0.099 0.000 2.749 94 F HA 0.504 5.031 4.527 0.000 0.000 0.339 94 F C -0.695 175.166 175.800 0.101 0.000 1.211 94 F CA -0.285 57.778 58.000 0.105 0.000 1.099 94 F CB 0.978 40.035 39.000 0.094 0.000 1.359 94 F HN 0.201 nan 8.300 nan 0.000 0.549 95 A N 7.414 129.908 122.820 -0.543 0.000 2.778 95 A HA 0.357 4.677 4.320 0.000 0.000 0.249 95 A C -2.546 174.859 177.584 -0.299 0.000 1.317 95 A CA -0.485 51.289 52.037 -0.439 0.000 1.170 95 A CB -0.282 18.637 19.000 -0.135 0.000 1.341 95 A HN 0.396 nan 8.150 nan 0.000 0.785 96 P HA -0.241 nan 4.420 nan 0.000 0.216 96 P C 1.635 178.863 177.300 -0.121 0.000 1.153 96 P CA 2.202 65.170 63.100 -0.219 0.000 0.858 96 P CB 0.205 31.752 31.700 -0.254 0.000 0.789 97 A N 0.491 123.219 122.820 -0.152 0.000 1.902 97 A HA -0.047 4.273 4.320 0.000 0.000 0.217 97 A C 2.548 180.112 177.584 -0.033 0.000 1.181 97 A CA 2.304 54.286 52.037 -0.091 0.000 0.623 97 A CB -1.533 17.403 19.000 -0.107 0.000 0.818 97 A HN 0.250 nan 8.150 nan 0.000 0.443 98 A N -0.154 122.655 122.820 -0.018 0.000 1.873 98 A HA -0.135 4.185 4.320 0.000 0.000 0.215 98 A C 2.113 179.846 177.584 0.249 0.000 1.186 98 A CA 1.769 53.845 52.037 0.065 0.000 0.616 98 A CB -0.457 18.515 19.000 -0.047 0.000 0.823 98 A HN 0.527 nan 8.150 nan 0.000 0.442 99 K N -0.211 120.363 120.400 0.291 0.000 2.032 99 K HA -0.100 4.221 4.320 0.000 0.000 0.209 99 K C 2.270 178.908 176.600 0.063 0.000 1.048 99 K CA 1.237 57.613 56.287 0.148 0.000 0.927 99 K CB -0.358 32.198 32.500 0.094 0.000 0.712 99 K HN 0.436 nan 8.250 nan 0.000 0.441 100 A N 1.492 124.349 122.820 0.062 0.000 1.972 100 A HA -0.119 4.202 4.320 0.000 0.000 0.219 100 A C 2.357 179.959 177.584 0.030 0.000 1.169 100 A CA 1.770 53.834 52.037 0.045 0.000 0.635 100 A CB -0.655 18.351 19.000 0.009 0.000 0.810 100 A HN 0.346 nan 8.150 nan 0.000 0.446 101 A N 0.285 123.124 122.820 0.032 0.000 1.865 101 A HA -0.109 4.212 4.320 0.000 0.000 0.217 101 A C 2.017 179.615 177.584 0.023 0.000 1.191 101 A CA 1.720 53.773 52.037 0.027 0.000 0.623 101 A CB -0.518 18.500 19.000 0.030 0.000 0.826 101 A HN 0.413 nan 8.150 nan 0.000 0.444 102 I N 0.413 120.997 120.570 0.023 0.000 2.226 102 I HA -0.198 3.972 4.170 0.000 0.000 0.245 102 I C 2.301 178.380 176.117 -0.063 0.000 1.100 102 I CA 1.775 63.057 61.300 -0.030 0.000 1.374 102 I CB -1.394 36.563 38.000 -0.073 0.000 1.057 102 I HN 0.500 nan 8.210 nan 0.000 0.413 103 D N 1.452 121.823 120.400 -0.049 0.000 2.087 103 D HA -0.199 4.441 4.640 0.000 0.000 0.192 103 D C 2.324 178.732 176.300 0.180 0.000 0.993 103 D CA 1.478 55.506 54.000 0.046 0.000 0.828 103 D CB 0.045 40.928 40.800 0.138 0.000 0.968 103 D HN 0.287 nan 8.370 nan 0.000 0.448 104 I N 1.220 121.849 120.570 0.099 0.000 2.264 104 I HA -0.285 3.885 4.170 0.000 0.000 0.248 104 I C 2.729 178.897 176.117 0.084 0.000 1.111 104 I CA 1.137 62.488 61.300 0.085 0.000 1.382 104 I CB -0.272 37.744 38.000 0.026 0.000 1.060 104 I HN 0.046 nan 8.210 nan 0.000 0.418 105 A N -0.102 122.739 122.820 0.034 0.000 1.877 105 A HA -0.235 4.085 4.320 0.000 0.000 0.216 105 A C 2.459 180.009 177.584 -0.057 0.000 1.186 105 A CA 1.811 53.838 52.037 -0.017 0.000 0.620 105 A CB -1.262 17.710 19.000 -0.047 0.000 0.822 105 A HN 0.532 nan 8.150 nan 0.000 0.443 106 C N -2.090 117.166 119.300 -0.074 0.000 2.413 106 C HA -0.148 4.312 4.460 0.000 0.000 0.277 106 C C 2.505 177.335 174.990 -0.267 0.000 1.265 106 C CA 1.027 59.931 59.018 -0.190 0.000 1.752 106 C CB -1.715 25.888 27.740 -0.228 0.000 1.998 106 C HN 0.690 nan 8.230 nan 0.000 0.489 107 Y N 0.547 120.760 120.300 -0.144 0.000 2.373 107 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 107 Y C 2.213 178.028 175.900 -0.142 0.000 1.129 107 Y CA 1.879 59.898 58.100 -0.134 0.000 1.226 107 Y CB -0.431 37.993 38.460 -0.061 0.000 1.000 107 Y HN 0.338 nan 8.280 nan 0.000 0.549 108 D N -0.145 120.255 120.400 -0.001 0.000 2.103 108 D HA -0.138 4.503 4.640 0.000 0.000 0.199 108 D C 2.072 178.315 176.300 -0.095 0.000 0.978 108 D CA 1.118 55.096 54.000 -0.035 0.000 0.829 108 D CB -0.209 40.583 40.800 -0.013 0.000 0.981 108 D HN 0.242 nan 8.370 nan 0.000 0.464 109 L N -0.240 120.890 121.223 -0.154 0.000 2.012 109 L HA -0.186 4.154 4.340 0.000 0.000 0.210 109 L C 2.745 179.462 176.870 -0.254 0.000 1.073 109 L CA 0.962 55.691 54.840 -0.186 0.000 0.748 109 L CB -0.412 41.519 42.059 -0.213 0.000 0.891 109 L HN 0.156 nan 8.230 nan 0.000 0.431 110 M N -0.535 118.791 119.600 -0.457 0.000 2.065 110 M HA -0.184 4.296 4.480 0.000 0.000 0.259 110 M C 2.327 178.529 176.300 -0.162 0.000 1.069 110 M CA 2.128 57.020 55.300 -0.681 0.000 1.110 110 M CB -1.022 31.058 32.600 -0.866 0.000 1.328 110 M HN 0.387 nan 8.290 nan 0.000 0.405 111 G N -0.574 108.168 108.800 -0.097 0.000 2.462 111 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 111 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 111 G C 1.398 176.302 174.900 0.005 0.000 1.121 111 G CA 0.740 45.833 45.100 -0.011 0.000 0.758 111 G HN 0.532 nan 8.290 nan 0.000 0.559 112 Q N -0.616 119.177 119.800 -0.012 0.000 2.123 112 Q HA 0.054 4.395 4.340 0.000 0.000 0.196 112 Q C 2.449 178.472 176.000 0.039 0.000 0.958 112 Q CA 1.057 56.865 55.803 0.008 0.000 0.841 112 Q CB -0.048 28.684 28.738 -0.009 0.000 0.915 112 Q HN 0.326 nan 8.270 nan 0.000 0.455 113 K N 1.057 121.498 120.400 0.068 0.000 2.209 113 K HA -0.057 4.263 4.320 0.000 0.000 0.204 113 K C 1.421 178.108 176.600 0.146 0.000 1.048 113 K CA 1.297 57.666 56.287 0.136 0.000 0.940 113 K CB -0.102 32.568 32.500 0.283 0.000 0.729 113 K HN 0.164 nan 8.250 nan 0.000 0.451 114 A N -0.021 122.899 122.820 0.166 0.000 2.238 114 A HA 0.086 4.406 4.320 0.000 0.000 0.210 114 A C -0.262 177.358 177.584 0.059 0.000 1.179 114 A CA 0.254 52.363 52.037 0.120 0.000 0.827 114 A CB -0.212 18.887 19.000 0.164 0.000 0.856 114 A HN 0.441 nan 8.150 nan 0.000 0.488 115 Q N -1.193 118.636 119.800 0.048 0.000 2.452 115 Q HA -0.177 4.164 4.340 0.000 0.000 0.318 115 Q C -1.150 174.857 176.000 0.012 0.000 1.386 115 Q CA 0.723 56.542 55.803 0.026 0.000 0.872 115 Q CB -1.852 26.900 28.738 0.022 0.000 1.151 115 Q HN 0.640 nan 8.270 nan 0.000 0.417 116 L N -1.036 120.189 121.223 0.004 0.000 2.424 116 L HA 0.594 4.934 4.340 0.000 0.000 0.258 116 L C -2.460 174.370 176.870 -0.065 0.000 0.995 116 L CA -2.449 52.370 54.840 -0.035 0.000 0.821 116 L CB 2.236 44.279 42.059 -0.026 0.000 1.383 116 L HN -0.173 nan 8.230 nan 0.000 0.410 117 P HA 0.065 nan 4.420 nan 0.000 0.271 117 P C 0.461 177.667 177.300 -0.156 0.000 1.220 117 P CA -0.382 62.611 63.100 -0.178 0.000 0.768 117 P CB 0.773 32.179 31.700 -0.490 0.000 0.848 118 L N 5.471 126.732 121.223 0.064 0.000 2.064 118 L HA -0.252 4.088 4.340 0.000 0.000 0.216 118 L C 1.950 178.971 176.870 0.252 0.000 1.077 118 L CA 2.147 57.070 54.840 0.138 0.000 0.766 118 L CB -1.688 40.368 42.059 -0.006 0.000 0.890 118 L HN 0.481 nan 8.230 nan 0.000 0.435 119 Y N -1.720 118.852 120.300 0.453 0.000 2.403 119 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 119 Y C 2.108 178.083 175.900 0.125 0.000 1.143 119 Y CA 1.124 59.337 58.100 0.190 0.000 1.257 119 Y CB -1.178 37.266 38.460 -0.027 0.000 0.984 119 Y HN 0.292 nan 8.280 nan 0.000 0.550 120 Q N 0.717 120.435 119.800 -0.137 0.000 2.245 120 Q HA 0.084 4.425 4.340 0.000 0.000 0.201 120 Q C 2.039 178.085 176.000 0.076 0.000 0.955 120 Q CA 0.974 56.771 55.803 -0.009 0.000 0.870 120 Q CB -0.027 28.612 28.738 -0.165 0.000 0.945 120 Q HN 0.623 nan 8.270 nan 0.000 0.461 121 L N -0.065 121.208 121.223 0.084 0.000 2.558 121 L HA 0.066 4.406 4.340 0.000 0.000 0.225 121 L C 1.448 178.415 176.870 0.162 0.000 1.128 121 L CA 0.250 55.165 54.840 0.126 0.000 0.868 121 L CB 0.082 42.225 42.059 0.140 0.000 1.006 121 L HN 0.073 nan 8.230 nan 0.000 0.454 122 L N -0.975 120.352 121.223 0.173 0.000 2.857 122 L HA 0.372 4.712 4.340 0.000 0.000 0.249 122 L C 1.207 178.159 176.870 0.136 0.000 1.172 122 L CA 0.427 55.362 54.840 0.158 0.000 0.980 122 L CB 0.477 42.629 42.059 0.154 0.000 1.299 122 L HN 0.334 nan 8.230 nan 0.000 0.535 123 G N -1.046 107.842 108.800 0.146 0.000 2.705 123 G HA2 -0.163 3.797 3.960 0.000 0.000 0.193 123 G HA3 -0.163 3.797 3.960 0.000 0.000 0.193 123 G C 0.930 175.939 174.900 0.182 0.000 1.015 123 G CA -0.174 45.008 45.100 0.136 0.000 0.743 123 G HN 0.327 nan 8.290 nan 0.000 0.476 124 G N -0.252 108.691 108.800 0.238 0.000 2.296 124 G HA2 -0.329 3.631 3.960 0.000 0.000 0.282 124 G HA3 -0.329 3.631 3.960 0.000 0.000 0.282 124 G C 0.825 175.857 174.900 0.220 0.000 1.014 124 G CA 1.361 46.627 45.100 0.277 0.000 0.812 124 G HN 1.438 nan 8.290 nan 0.000 0.508 125 Y N 0.338 120.670 120.300 0.054 0.000 2.242 125 Y HA 0.254 4.804 4.550 0.000 0.000 0.291 125 Y C 1.254 177.133 175.900 -0.034 0.000 1.137 125 Y CA 1.646 59.752 58.100 0.011 0.000 1.181 125 Y CB 0.454 38.916 38.460 0.003 0.000 0.989 125 Y HN 0.368 nan 8.280 nan 0.000 0.527 126 D N -2.101 118.250 120.400 -0.081 0.000 2.615 126 D HA 0.132 4.772 4.640 0.000 0.000 0.267 126 D C -0.906 175.106 176.300 -0.480 0.000 1.236 126 D CA -0.314 53.536 54.000 -0.250 0.000 0.839 126 D CB 0.842 41.527 40.800 -0.191 0.000 1.380 126 D HN 0.152 nan 8.370 nan 0.000 0.433 127 N N -0.142 118.231 118.700 -0.545 0.000 2.200 127 N HA 0.123 4.864 4.740 0.000 0.000 0.224 127 N C -0.248 174.945 175.510 -0.529 0.000 1.179 127 N CA -0.200 52.295 53.050 -0.926 0.000 0.877 127 N CB 0.398 38.521 38.487 -0.607 0.000 1.072 127 N HN 0.501 nan 8.380 nan 0.000 0.519 128 Q N -1.776 117.822 119.800 -0.337 0.000 2.707 128 Q HA 0.708 5.048 4.340 0.000 0.000 0.307 128 Q C -1.771 174.153 176.000 -0.126 0.000 0.934 128 Q CA -1.209 54.479 55.803 -0.192 0.000 0.753 128 Q CB 1.993 30.654 28.738 -0.129 0.000 1.478 128 Q HN -0.070 nan 8.270 nan 0.000 0.458 129 V N 0.473 120.349 119.914 -0.063 0.000 3.000 129 V HA 0.562 4.682 4.120 0.000 0.000 0.300 129 V C -1.892 174.211 176.094 0.015 0.000 1.251 129 V CA -0.645 61.643 62.300 -0.019 0.000 0.972 129 V CB 2.104 33.922 31.823 -0.007 0.000 1.065 129 V HN 0.819 nan 8.190 nan 0.000 0.431 130 I N 4.956 125.545 120.570 0.032 0.000 2.359 130 I HA 0.557 4.727 4.170 0.000 0.000 0.294 130 I C 0.141 176.318 176.117 0.101 0.000 0.987 130 I CA -0.273 61.063 61.300 0.059 0.000 1.225 130 I CB 1.898 39.924 38.000 0.044 0.000 1.366 130 I HN 0.758 nan 8.210 nan 0.000 0.466 131 T N 3.402 118.058 114.554 0.171 0.000 2.908 131 T HA 0.389 4.739 4.350 0.000 0.000 0.290 131 T C -0.603 174.290 174.700 0.321 0.000 1.034 131 T CA -0.722 61.504 62.100 0.210 0.000 1.010 131 T CB 1.412 70.407 68.868 0.211 0.000 1.068 131 T HN 0.699 nan 8.240 nan 0.000 0.481 132 D N 2.114 122.646 120.400 0.220 0.000 2.478 132 D HA 0.465 5.105 4.640 0.000 0.000 0.274 132 D C -0.281 176.062 176.300 0.072 0.000 1.234 132 D CA -0.585 53.525 54.000 0.184 0.000 1.069 132 D CB 0.501 41.354 40.800 0.088 0.000 1.113 132 D HN 0.591 nan 8.370 nan 0.000 0.571 133 I N -1.086 119.370 120.570 -0.189 0.000 2.569 133 I HA 0.258 4.428 4.170 0.000 0.000 0.290 133 I C -1.113 174.905 176.117 -0.165 0.000 1.088 133 I CA -0.529 60.579 61.300 -0.320 0.000 1.047 133 I CB 1.893 39.285 38.000 -1.013 0.000 1.237 133 I HN 0.323 nan 8.210 nan 0.000 0.421 134 T N 7.731 122.243 114.554 -0.069 0.000 2.869 134 T HA 0.437 4.787 4.350 0.000 0.000 0.295 134 T C -0.147 174.606 174.700 0.088 0.000 0.987 134 T CA -0.255 61.864 62.100 0.032 0.000 1.109 134 T CB 0.714 69.654 68.868 0.120 0.000 0.932 134 T HN 0.332 nan 8.240 nan 0.000 0.518 135 L N 3.024 124.308 121.223 0.102 0.000 2.265 135 L HA 0.494 4.834 4.340 0.000 0.000 0.289 135 L C 1.216 178.178 176.870 0.153 0.000 1.033 135 L CA -0.893 54.014 54.840 0.111 0.000 0.814 135 L CB 0.946 43.027 42.059 0.038 0.000 1.203 135 L HN 0.751 nan 8.230 nan 0.000 0.423 136 G N 3.626 112.571 108.800 0.241 0.000 2.594 136 G HA2 0.343 4.303 3.960 0.000 0.000 0.243 136 G HA3 0.343 4.303 3.960 0.000 0.000 0.243 136 G C 0.114 174.953 174.900 -0.102 0.000 1.229 136 G CA -0.646 44.425 45.100 -0.048 0.000 0.843 136 G HN 0.504 nan 8.290 nan 0.000 0.578 137 I N 1.174 121.621 120.570 -0.204 0.000 2.710 137 I HA 0.111 4.281 4.170 0.000 0.000 0.286 137 I C 0.386 176.454 176.117 -0.080 0.000 1.181 137 I CA 0.759 61.982 61.300 -0.129 0.000 1.430 137 I CB 0.455 38.363 38.000 -0.154 0.000 1.367 137 I HN 0.432 nan 8.210 nan 0.000 0.577 138 D N 3.914 124.286 120.400 -0.047 0.000 2.865 138 D HA 0.128 4.768 4.640 0.000 0.000 0.343 138 D C -1.013 175.275 176.300 -0.019 0.000 1.372 138 D CA -0.525 53.458 54.000 -0.027 0.000 0.862 138 D CB 1.391 42.184 40.800 -0.012 0.000 1.425 138 D HN 0.269 nan 8.370 nan 0.000 0.501 139 E N 0.801 120.994 120.200 -0.012 0.000 2.415 139 E HA 0.142 4.492 4.350 0.000 0.000 0.262 139 E C -1.618 174.976 176.600 -0.011 0.000 1.038 139 E CA -1.065 55.329 56.400 -0.010 0.000 0.921 139 E CB 0.732 30.428 29.700 -0.007 0.000 0.950 139 E HN 0.159 nan 8.360 nan 0.000 0.438 140 P HA -0.184 nan 4.420 nan 0.000 0.214 140 P C 0.590 177.883 177.300 -0.012 0.000 1.163 140 P CA 1.534 64.624 63.100 -0.016 0.000 0.889 140 P CB 0.233 31.922 31.700 -0.020 0.000 0.790 141 N N -0.876 117.819 118.700 -0.009 0.000 2.069 141 N HA -0.133 4.607 4.740 0.000 0.000 0.191 141 N C 1.612 177.120 175.510 -0.003 0.000 1.031 141 N CA 1.137 54.183 53.050 -0.006 0.000 0.852 141 N CB -1.580 36.905 38.487 -0.003 0.000 1.018 141 N HN -0.013 nan 8.380 nan 0.000 0.423 142 V N 1.028 120.940 119.914 -0.002 0.000 2.295 142 V HA -0.208 3.912 4.120 0.000 0.000 0.246 142 V C 2.218 178.314 176.094 0.002 0.000 1.049 142 V CA 1.562 63.863 62.300 0.001 0.000 1.024 142 V CB -0.515 31.310 31.823 0.002 0.000 0.648 142 V HN 0.322 nan 8.190 nan 0.000 0.447 143 M N -0.299 119.301 119.600 -0.001 0.000 2.117 143 M HA -0.161 4.319 4.480 0.000 0.000 0.262 143 M C 2.433 178.732 176.300 -0.002 0.000 1.065 143 M CA 2.097 57.397 55.300 -0.000 0.000 1.114 143 M CB -0.636 31.960 32.600 -0.006 0.000 1.361 143 M HN 0.414 nan 8.290 nan 0.000 0.408 144 A N 0.087 122.903 122.820 -0.006 0.000 1.873 144 A HA -0.228 4.092 4.320 0.000 0.000 0.218 144 A C 2.107 179.690 177.584 -0.003 0.000 1.193 144 A CA 1.583 53.616 52.037 -0.008 0.000 0.629 144 A CB -0.772 18.222 19.000 -0.011 0.000 0.826 144 A HN 0.489 nan 8.150 nan 0.000 0.447 145 Q N -0.351 119.449 119.800 0.000 0.000 2.030 145 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 145 Q C 2.082 178.086 176.000 0.007 0.000 0.986 145 Q CA 1.593 57.398 55.803 0.004 0.000 0.843 145 Q CB -0.379 28.362 28.738 0.005 0.000 0.904 145 Q HN 0.539 nan 8.270 nan 0.000 0.420 146 K N 0.524 120.929 120.400 0.008 0.000 2.103 146 K HA -0.097 4.224 4.320 0.000 0.000 0.207 146 K C 2.038 178.642 176.600 0.007 0.000 1.048 146 K CA 1.127 57.420 56.287 0.010 0.000 0.930 146 K CB -0.558 31.951 32.500 0.014 0.000 0.716 146 K HN 0.203 nan 8.250 nan 0.000 0.444 147 A N 1.202 124.025 122.820 0.004 0.000 1.892 147 A HA -0.166 4.154 4.320 0.000 0.000 0.218 147 A C 2.539 180.133 177.584 0.016 0.000 1.188 147 A CA 2.072 54.111 52.037 0.004 0.000 0.631 147 A CB -0.791 18.209 19.000 -0.000 0.000 0.822 147 A HN 0.082 nan 8.150 nan 0.000 0.447 148 V N -0.079 119.843 119.914 0.014 0.000 2.343 148 V HA -0.269 3.851 4.120 0.000 0.000 0.247 148 V C 2.363 178.474 176.094 0.028 0.000 1.051 148 V CA 2.266 64.578 62.300 0.019 0.000 1.036 148 V CB -0.972 30.857 31.823 0.011 0.000 0.654 148 V HN 0.646 nan 8.190 nan 0.000 0.451 149 E N 0.043 120.258 120.200 0.024 0.000 2.085 149 E HA -0.263 4.087 4.350 0.000 0.000 0.194 149 E C 2.231 178.863 176.600 0.052 0.000 0.994 149 E CA 1.340 57.757 56.400 0.028 0.000 0.801 149 E CB -0.146 29.566 29.700 0.020 0.000 0.743 149 E HN 0.392 nan 8.360 nan 0.000 0.453 150 K N 0.126 120.561 120.400 0.058 0.000 2.217 150 K HA -0.040 4.280 4.320 0.000 0.000 0.202 150 K C 1.874 178.624 176.600 0.250 0.000 1.051 150 K CA 0.372 56.734 56.287 0.124 0.000 0.952 150 K CB -0.187 32.297 32.500 -0.027 0.000 0.736 150 K HN -0.025 nan 8.250 nan 0.000 0.453 151 V N 1.061 121.059 119.914 0.141 0.000 2.358 151 V HA -0.233 3.887 4.120 0.000 0.000 0.246 151 V C 1.867 178.007 176.094 0.077 0.000 1.047 151 V CA 1.586 63.961 62.300 0.126 0.000 1.035 151 V CB -0.299 31.567 31.823 0.072 0.000 0.658 151 V HN 0.293 nan 8.190 nan 0.000 0.452 152 K N -0.041 120.390 120.400 0.053 0.000 2.152 152 K HA -0.115 4.206 4.320 0.000 0.000 0.206 152 K C 1.865 178.463 176.600 -0.003 0.000 1.048 152 K CA 1.218 57.516 56.287 0.019 0.000 0.933 152 K CB -0.295 32.213 32.500 0.014 0.000 0.721 152 K HN 0.399 nan 8.250 nan 0.000 0.447 153 L N -0.238 121.001 121.223 0.026 0.000 2.549 153 L HA -0.037 4.303 4.340 0.000 0.000 0.229 153 L C 1.190 177.923 176.870 -0.227 0.000 1.158 153 L CA 0.722 55.531 54.840 -0.052 0.000 0.842 153 L CB -0.359 41.744 42.059 0.073 0.000 0.952 153 L HN 0.496 nan 8.230 nan 0.000 0.452 154 G N -0.900 107.808 108.800 -0.153 0.000 2.144 154 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 154 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 154 G C -0.011 174.735 174.900 -0.257 0.000 0.988 154 G CA -0.681 44.290 45.100 -0.215 0.000 0.659 154 G HN 0.133 nan 8.290 nan 0.000 0.522 155 F N 1.484 121.418 119.950 -0.027 0.000 2.445 155 F HA 0.455 4.982 4.527 0.000 0.000 0.359 155 F C 1.246 177.051 175.800 0.008 0.000 1.101 155 F CA -0.332 57.664 58.000 -0.007 0.000 1.177 155 F CB 1.165 40.162 39.000 -0.005 0.000 1.110 155 F HN -0.075 nan 8.300 nan 0.000 0.522 156 D N 0.771 121.280 120.400 0.181 0.000 2.271 156 D HA 0.017 4.657 4.640 0.000 0.000 0.206 156 D C 0.334 176.712 176.300 0.131 0.000 0.967 156 D CA 1.038 55.110 54.000 0.120 0.000 0.867 156 D CB 0.270 41.117 40.800 0.079 0.000 0.960 156 D HN 0.356 nan 8.370 nan 0.000 0.509 157 T N 0.734 115.388 114.554 0.167 0.000 2.824 157 T HA 0.587 4.937 4.350 0.000 0.000 0.282 157 T C -0.221 174.540 174.700 0.102 0.000 0.993 157 T CA -0.607 61.568 62.100 0.125 0.000 0.967 157 T CB 1.796 70.732 68.868 0.114 0.000 0.960 157 T HN -0.153 nan 8.240 nan 0.000 0.441 158 L N 2.698 123.957 121.223 0.060 0.000 2.341 158 L HA 0.577 4.917 4.340 0.000 0.000 0.278 158 L C 0.074 176.956 176.870 0.020 0.000 1.005 158 L CA -1.007 53.842 54.840 0.014 0.000 0.818 158 L CB 1.991 44.055 42.059 0.008 0.000 1.259 158 L HN 0.438 nan 8.230 nan 0.000 0.418 159 K N 4.283 124.688 120.400 0.009 0.000 2.264 159 K HA 0.498 4.818 4.320 0.000 0.000 0.277 159 K C -0.848 175.767 176.600 0.026 0.000 1.067 159 K CA -0.370 55.932 56.287 0.024 0.000 0.900 159 K CB 0.668 33.186 32.500 0.029 0.000 1.124 159 K HN 0.544 nan 8.250 nan 0.000 0.469 160 I N 5.665 126.248 120.570 0.021 0.000 2.297 160 I HA 0.164 4.334 4.170 0.000 0.000 0.291 160 I C 0.145 176.255 176.117 -0.011 0.000 1.033 160 I CA -0.811 60.496 61.300 0.011 0.000 1.253 160 I CB 0.988 38.996 38.000 0.014 0.000 1.396 160 I HN 0.359 nan 8.210 nan 0.000 0.476 161 K N 6.493 126.878 120.400 -0.025 0.000 2.249 161 K HA 0.525 4.846 4.320 0.000 0.000 0.280 161 K C -0.240 176.304 176.600 -0.094 0.000 1.033 161 K CA -0.178 56.058 56.287 -0.084 0.000 0.946 161 K CB 1.924 34.341 32.500 -0.138 0.000 1.005 161 K HN 0.541 nan 8.250 nan 0.000 0.469 162 V N -2.434 117.402 119.914 -0.131 0.000 3.181 162 V HA 0.905 5.025 4.120 0.000 0.000 0.307 162 V C 0.297 176.285 176.094 -0.176 0.000 1.310 162 V CA -0.306 61.940 62.300 -0.090 0.000 1.067 162 V CB 1.792 33.631 31.823 0.026 0.000 1.081 162 V HN 0.796 nan 8.190 nan 0.000 0.453 163 G N -0.159 108.599 108.800 -0.070 0.000 2.332 163 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 163 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 163 G C 0.352 175.247 174.900 -0.008 0.000 1.041 163 G CA 0.786 45.816 45.100 -0.117 0.000 0.836 163 G HN 1.915 nan 8.290 nan 0.000 0.530 164 T N -2.216 112.368 114.554 0.050 0.000 3.022 164 T HA 0.566 4.917 4.350 0.000 0.000 0.250 164 T C 1.079 175.822 174.700 0.072 0.000 1.060 164 T CA 0.757 62.877 62.100 0.032 0.000 1.013 164 T CB 1.331 70.202 68.868 0.005 0.000 0.982 164 T HN 1.912 nan 8.240 nan 0.000 0.508 165 G N 1.327 110.210 108.800 0.139 0.000 2.146 165 G HA2 0.308 4.269 3.960 0.000 0.000 0.261 165 G HA3 0.308 4.269 3.960 0.000 0.000 0.261 165 G C 0.356 175.319 174.900 0.105 0.000 1.745 165 G CA -0.364 44.803 45.100 0.111 0.000 0.905 165 G HN 0.474 nan 8.290 nan 0.000 0.746 166 I N -0.232 120.346 120.570 0.012 0.000 2.236 166 I HA -0.220 3.951 4.170 0.000 0.000 0.249 166 I C 2.022 178.085 176.117 -0.091 0.000 1.102 166 I CA 2.207 63.414 61.300 -0.155 0.000 1.365 166 I CB -0.278 37.483 38.000 -0.398 0.000 1.051 166 I HN 0.521 nan 8.210 nan 0.000 0.420 167 E N 2.537 122.701 120.200 -0.060 0.000 2.038 167 E HA -0.161 4.189 4.350 0.000 0.000 0.195 167 E C 2.380 178.963 176.600 -0.028 0.000 1.000 167 E CA 1.805 58.177 56.400 -0.047 0.000 0.803 167 E CB -0.634 29.046 29.700 -0.032 0.000 0.750 167 E HN 0.675 nan 8.360 nan 0.000 0.448 168 A N 1.217 124.035 122.820 -0.004 0.000 1.968 168 A HA -0.157 4.164 4.320 0.000 0.000 0.217 168 A C 1.594 179.187 177.584 0.015 0.000 1.169 168 A CA 1.502 53.541 52.037 0.003 0.000 0.638 168 A CB -0.371 18.636 19.000 0.011 0.000 0.812 168 A HN 0.096 nan 8.150 nan 0.000 0.446 169 D N 0.285 120.719 120.400 0.056 0.000 2.144 169 D HA -0.113 4.527 4.640 0.000 0.000 0.199 169 D C 1.857 178.180 176.300 0.038 0.000 0.984 169 D CA 1.080 55.143 54.000 0.105 0.000 0.834 169 D CB -0.308 40.674 40.800 0.303 0.000 0.955 169 D HN 0.525 nan 8.370 nan 0.000 0.465 170 I N 1.371 121.927 120.570 -0.022 0.000 2.179 170 I HA -0.253 3.917 4.170 0.000 0.000 0.242 170 I C 2.549 178.594 176.117 -0.119 0.000 1.088 170 I CA 1.000 62.246 61.300 -0.091 0.000 1.357 170 I CB -0.251 37.684 38.000 -0.109 0.000 1.051 170 I HN -0.081 nan 8.210 nan 0.000 0.409 171 A N 0.892 123.665 122.820 -0.077 0.000 1.940 171 A HA -0.215 4.105 4.320 0.000 0.000 0.219 171 A C 2.390 179.931 177.584 -0.072 0.000 1.176 171 A CA 1.512 53.505 52.037 -0.073 0.000 0.631 171 A CB -0.558 18.417 19.000 -0.041 0.000 0.814 171 A HN 0.335 nan 8.150 nan 0.000 0.446 172 R N -0.741 119.729 120.500 -0.050 0.000 2.070 172 R HA -0.089 4.251 4.340 0.000 0.000 0.233 172 R C 2.084 178.348 176.300 -0.061 0.000 1.137 172 R CA 1.550 57.627 56.100 -0.039 0.000 0.945 172 R CB -0.740 29.551 30.300 -0.015 0.000 0.845 172 R HN 0.384 nan 8.270 nan 0.000 0.430 173 V N 1.820 121.687 119.914 -0.080 0.000 2.287 173 V HA -0.286 3.834 4.120 0.000 0.000 0.248 173 V C 2.214 178.190 176.094 -0.197 0.000 1.053 173 V CA 1.827 64.061 62.300 -0.110 0.000 1.027 173 V CB -0.464 31.291 31.823 -0.112 0.000 0.646 173 V HN 0.333 nan 8.190 nan 0.000 0.447 174 K N 0.178 120.385 120.400 -0.323 0.000 2.057 174 K HA -0.140 4.181 4.320 0.000 0.000 0.207 174 K C 2.344 178.883 176.600 -0.103 0.000 1.049 174 K CA 1.505 57.572 56.287 -0.366 0.000 0.931 174 K CB -0.456 31.822 32.500 -0.370 0.000 0.714 174 K HN 0.479 nan 8.250 nan 0.000 0.440 175 A N 1.601 124.374 122.820 -0.079 0.000 1.902 175 A HA -0.158 4.162 4.320 0.000 0.000 0.217 175 A C 2.138 179.702 177.584 -0.034 0.000 1.181 175 A CA 1.341 53.356 52.037 -0.037 0.000 0.623 175 A CB -0.615 18.366 19.000 -0.031 0.000 0.818 175 A HN 0.177 nan 8.150 nan 0.000 0.443 176 I N -1.021 119.524 120.570 -0.042 0.000 2.179 176 I HA -0.250 3.920 4.170 0.000 0.000 0.242 176 I C 2.670 178.759 176.117 -0.047 0.000 1.088 176 I CA 1.759 63.038 61.300 -0.034 0.000 1.357 176 I CB -0.296 37.688 38.000 -0.027 0.000 1.051 176 I HN 0.301 nan 8.210 nan 0.000 0.409 177 R N 1.589 122.056 120.500 -0.055 0.000 2.096 177 R HA -0.180 4.160 4.340 0.000 0.000 0.235 177 R C 1.951 178.151 176.300 -0.166 0.000 1.127 177 R CA 1.673 57.707 56.100 -0.110 0.000 0.968 177 R CB -0.460 29.829 30.300 -0.019 0.000 0.861 177 R HN 0.404 nan 8.270 nan 0.000 0.440 178 E N -0.462 119.693 120.200 -0.075 0.000 2.077 178 E HA -0.136 4.215 4.350 0.000 0.000 0.193 178 E C 1.893 178.456 176.600 -0.061 0.000 0.989 178 E CA 1.210 57.572 56.400 -0.063 0.000 0.800 178 E CB -0.190 29.507 29.700 -0.005 0.000 0.746 178 E HN 0.490 nan 8.360 nan 0.000 0.452 179 A N 1.090 123.883 122.820 -0.046 0.000 1.969 179 A HA -0.117 4.203 4.320 0.000 0.000 0.218 179 A C 2.330 179.894 177.584 -0.034 0.000 1.169 179 A CA 1.602 53.620 52.037 -0.031 0.000 0.635 179 A CB -0.272 18.716 19.000 -0.020 0.000 0.810 179 A HN 0.239 nan 8.150 nan 0.000 0.445 180 V N -4.478 115.404 119.914 -0.054 0.000 3.528 180 V HA 0.569 4.689 4.120 0.000 0.000 0.294 180 V C 1.007 177.064 176.094 -0.061 0.000 1.404 180 V CA 0.276 62.552 62.300 -0.040 0.000 1.065 180 V CB -1.093 30.718 31.823 -0.020 0.000 0.904 180 V HN 1.658 nan 8.190 nan 0.000 0.435 181 G N 0.667 109.387 108.800 -0.132 0.000 2.782 181 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 181 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 181 G C -0.399 174.366 174.900 -0.225 0.000 1.372 181 G CA 0.158 45.164 45.100 -0.156 0.000 0.862 181 G HN 0.308 nan 8.290 nan 0.000 0.547 182 F N 0.389 120.359 119.950 0.034 0.000 2.765 182 F HA 0.237 4.764 4.527 0.000 0.000 0.302 182 F C 2.061 177.881 175.800 0.032 0.000 1.111 182 F CA 0.709 58.729 58.000 0.034 0.000 1.359 182 F CB 0.427 39.437 39.000 0.018 0.000 1.097 182 F HN 0.344 nan 8.300 nan 0.000 0.577 183 D N -0.009 120.486 120.400 0.158 0.000 2.277 183 D HA 0.001 4.641 4.640 0.000 0.000 0.208 183 D C 0.862 177.217 176.300 0.093 0.000 0.962 183 D CA 0.796 54.863 54.000 0.112 0.000 0.865 183 D CB 0.276 41.123 40.800 0.077 0.000 0.939 183 D HN -0.012 nan 8.370 nan 0.000 0.510 184 I N 1.449 122.067 120.570 0.080 0.000 2.371 184 I HA 0.095 4.266 4.170 0.000 0.000 0.290 184 I C 0.755 176.925 176.117 0.088 0.000 1.028 184 I CA -0.589 60.755 61.300 0.072 0.000 1.345 184 I CB 0.758 38.788 38.000 0.049 0.000 1.407 184 I HN -0.249 nan 8.210 nan 0.000 0.501 185 K N 6.940 127.393 120.400 0.089 0.000 2.349 185 K HA 0.412 4.732 4.320 0.000 0.000 0.288 185 K C -1.031 175.619 176.600 0.083 0.000 1.058 185 K CA -0.286 56.056 56.287 0.092 0.000 0.953 185 K CB 0.551 33.102 32.500 0.085 0.000 0.997 185 K HN 0.483 nan 8.250 nan 0.000 0.477 186 L N 6.090 127.366 121.223 0.089 0.000 2.333 186 L HA 0.517 4.857 4.340 0.000 0.000 0.280 186 L C -0.191 176.724 176.870 0.076 0.000 1.004 186 L CA -0.937 53.948 54.840 0.075 0.000 0.820 186 L CB 1.613 43.717 42.059 0.075 0.000 1.247 186 L HN 0.650 nan 8.230 nan 0.000 0.416 187 R N 3.697 124.234 120.500 0.061 0.000 2.599 187 R HA 0.803 5.143 4.340 0.000 0.000 0.295 187 R C -1.539 174.788 176.300 0.046 0.000 0.963 187 R CA -0.868 55.266 56.100 0.058 0.000 0.883 187 R CB 1.698 32.028 30.300 0.051 0.000 1.171 187 R HN 0.472 nan 8.270 nan 0.000 0.450 188 L N 1.453 122.705 121.223 0.048 0.000 2.352 188 L HA 0.497 4.837 4.340 0.000 0.000 0.269 188 L C -0.508 176.350 176.870 -0.020 0.000 1.034 188 L CA -0.923 53.933 54.840 0.028 0.000 0.806 188 L CB 1.564 43.668 42.059 0.075 0.000 1.244 188 L HN 0.693 nan 8.230 nan 0.000 0.447 189 D N 0.487 120.842 120.400 -0.076 0.000 2.479 189 D HA 0.397 5.037 4.640 0.000 0.000 0.246 189 D C -0.001 176.148 176.300 -0.251 0.000 1.336 189 D CA -0.384 53.539 54.000 -0.128 0.000 0.967 189 D CB 2.153 42.913 40.800 -0.068 0.000 1.275 189 D HN 0.554 nan 8.370 nan 0.000 0.577 190 A N 3.481 126.045 122.820 -0.426 0.000 2.218 190 A HA 0.127 4.448 4.320 0.000 0.000 0.209 190 A C 0.857 178.162 177.584 -0.466 0.000 1.168 190 A CA 0.084 51.714 52.037 -0.678 0.000 0.804 190 A CB -0.621 17.519 19.000 -1.433 0.000 0.834 190 A HN 0.774 nan 8.150 nan 0.000 0.482 191 N N -0.005 118.514 118.700 -0.301 0.000 2.705 191 N HA -0.261 4.479 4.740 0.000 0.000 0.255 191 N C -0.062 175.320 175.510 -0.214 0.000 1.008 191 N CA 0.815 53.734 53.050 -0.217 0.000 0.742 191 N CB -1.198 37.155 38.487 -0.224 0.000 0.906 191 N HN 0.678 nan 8.380 nan 0.000 0.541 192 Q N -4.507 115.169 119.800 -0.205 0.000 2.416 192 Q HA -0.335 4.005 4.340 0.000 0.000 0.235 192 Q C 1.183 177.092 176.000 -0.151 0.000 0.773 192 Q CA 0.963 56.680 55.803 -0.142 0.000 1.286 192 Q CB -1.655 27.032 28.738 -0.084 0.000 1.556 192 Q HN 0.686 nan 8.270 nan 0.000 0.650 193 A N -0.409 122.243 122.820 -0.279 0.000 2.014 193 A HA -0.050 4.270 4.320 0.000 0.000 0.218 193 A C 0.462 178.055 177.584 0.015 0.000 1.163 193 A CA 0.744 52.657 52.037 -0.207 0.000 0.652 193 A CB 0.009 18.816 19.000 -0.322 0.000 0.808 193 A HN 0.409 nan 8.150 nan 0.000 0.449 194 W N 0.169 121.460 121.300 -0.015 0.000 2.509 194 W HA 0.500 5.161 4.660 0.000 0.000 0.351 194 W C 0.506 177.025 176.519 -0.000 0.000 1.107 194 W CA -0.569 56.772 57.345 -0.006 0.000 1.264 194 W CB -0.071 29.391 29.460 0.003 0.000 1.312 194 W HN 0.152 nan 8.180 nan 0.000 0.608 195 T N -1.592 113.108 114.554 0.243 0.000 2.849 195 T HA 0.239 4.589 4.350 0.000 0.000 0.284 195 T C -1.793 172.994 174.700 0.146 0.000 1.004 195 T CA -1.382 60.794 62.100 0.127 0.000 1.021 195 T CB 1.712 70.615 68.868 0.059 0.000 1.013 195 T HN -0.009 nan 8.240 nan 0.000 0.527 196 P HA -0.078 nan 4.420 nan 0.000 0.214 196 P C 1.455 178.881 177.300 0.210 0.000 1.163 196 P CA 1.360 64.560 63.100 0.165 0.000 0.889 196 P CB 0.064 31.790 31.700 0.045 0.000 0.790 197 K N -0.934 119.525 120.400 0.099 0.000 2.148 197 K HA -0.134 4.186 4.320 0.000 0.000 0.204 197 K C 1.681 178.311 176.600 0.050 0.000 1.050 197 K CA 1.298 57.663 56.287 0.130 0.000 0.942 197 K CB -0.511 32.009 32.500 0.034 0.000 0.724 197 K HN 0.115 nan 8.250 nan 0.000 0.446 198 D N 0.632 121.031 120.400 -0.002 0.000 2.144 198 D HA -0.071 4.569 4.640 0.000 0.000 0.200 198 D C 1.800 177.951 176.300 -0.248 0.000 0.978 198 D CA 0.986 54.912 54.000 -0.124 0.000 0.833 198 D CB -0.059 40.663 40.800 -0.129 0.000 0.961 198 D HN 0.160 nan 8.370 nan 0.000 0.470 199 A N 0.464 123.241 122.820 -0.070 0.000 1.877 199 A HA -0.156 4.164 4.320 0.000 0.000 0.216 199 A C 2.515 180.061 177.584 -0.063 0.000 1.186 199 A CA 1.377 53.407 52.037 -0.011 0.000 0.620 199 A CB -0.815 18.399 19.000 0.357 0.000 0.822 199 A HN 0.145 nan 8.150 nan 0.000 0.443 200 V N 0.318 120.245 119.914 0.021 0.000 2.287 200 V HA -0.298 3.822 4.120 0.000 0.000 0.248 200 V C 2.546 178.605 176.094 -0.057 0.000 1.053 200 V CA 2.464 64.764 62.300 0.000 0.000 1.027 200 V CB -0.704 31.145 31.823 0.043 0.000 0.646 200 V HN 0.691 nan 8.190 nan 0.000 0.447 201 K N 0.213 120.561 120.400 -0.086 0.000 2.009 201 K HA -0.226 4.094 4.320 0.000 0.000 0.210 201 K C 2.247 178.749 176.600 -0.163 0.000 1.049 201 K CA 1.793 58.014 56.287 -0.109 0.000 0.929 201 K CB -0.425 32.004 32.500 -0.120 0.000 0.714 201 K HN 0.408 nan 8.250 nan 0.000 0.440 202 A N 1.456 124.091 122.820 -0.308 0.000 1.883 202 A HA -0.178 4.142 4.320 0.000 0.000 0.217 202 A C 2.144 179.612 177.584 -0.193 0.000 1.186 202 A CA 1.821 53.635 52.037 -0.371 0.000 0.624 202 A CB -0.714 17.777 19.000 -0.848 0.000 0.822 202 A HN 0.398 nan 8.150 nan 0.000 0.444 203 I N -0.506 119.982 120.570 -0.136 0.000 2.208 203 I HA -0.347 3.823 4.170 0.000 0.000 0.245 203 I C 2.815 178.937 176.117 0.008 0.000 1.097 203 I CA 1.765 63.060 61.300 -0.008 0.000 1.363 203 I CB -0.543 37.479 38.000 0.037 0.000 1.051 203 I HN 0.477 nan 8.210 nan 0.000 0.413 204 Q N 0.611 120.402 119.800 -0.015 0.000 2.119 204 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 204 Q C 2.435 178.449 176.000 0.023 0.000 0.972 204 Q CA 1.552 57.357 55.803 0.003 0.000 0.847 204 Q CB -0.296 28.435 28.738 -0.012 0.000 0.903 204 Q HN 0.570 nan 8.270 nan 0.000 0.433 205 A N 0.388 123.208 122.820 -0.001 0.000 2.070 205 A HA -0.114 4.206 4.320 0.000 0.000 0.220 205 A C 1.566 179.212 177.584 0.102 0.000 1.159 205 A CA 1.030 53.082 52.037 0.024 0.000 0.656 205 A CB -0.060 18.920 19.000 -0.033 0.000 0.800 205 A HN 0.215 nan 8.150 nan 0.000 0.453 206 L N -1.102 120.183 121.223 0.104 0.000 2.700 206 L HA 0.320 4.660 4.340 0.000 0.000 0.234 206 L C 2.316 179.367 176.870 0.302 0.000 1.156 206 L CA 0.696 55.671 54.840 0.225 0.000 0.946 206 L CB -0.511 41.609 42.059 0.101 0.000 1.216 206 L HN 0.316 nan 8.230 nan 0.000 0.493 207 A N -0.437 122.493 122.820 0.182 0.000 1.884 207 A HA -0.220 4.100 4.320 0.000 0.000 0.219 207 A C 1.419 179.059 177.584 0.095 0.000 1.197 207 A CA 1.897 54.001 52.037 0.112 0.000 0.637 207 A CB -0.480 18.553 19.000 0.055 0.000 0.827 207 A HN 0.386 nan 8.150 nan 0.000 0.450 208 D N -1.594 118.832 120.400 0.044 0.000 2.841 208 D HA 0.158 4.799 4.640 0.000 0.000 0.244 208 D C -0.550 175.519 176.300 -0.385 0.000 1.228 208 D CA 0.523 54.420 54.000 -0.171 0.000 0.872 208 D CB -0.272 40.371 40.800 -0.261 0.000 1.082 208 D HN 0.655 nan 8.370 nan 0.000 0.457 209 Y N -0.398 120.021 120.300 0.199 0.000 2.791 209 Y HA 0.067 4.617 4.550 0.000 0.000 0.263 209 Y C 0.681 176.800 175.900 0.364 0.000 1.089 209 Y CA -0.480 57.815 58.100 0.325 0.000 1.253 209 Y CB 0.296 38.852 38.460 0.160 0.000 1.360 209 Y HN -0.059 nan 8.280 nan 0.000 0.569 210 Q N 1.395 121.387 119.800 0.320 0.000 2.447 210 Q HA -0.217 4.123 4.340 0.000 0.000 0.348 210 Q C -1.246 174.885 176.000 0.218 0.000 1.421 210 Q CA 0.003 55.945 55.803 0.231 0.000 0.978 210 Q CB -1.062 27.845 28.738 0.281 0.000 1.191 210 Q HN 0.403 nan 8.270 nan 0.000 0.371 211 I N 1.779 122.459 120.570 0.183 0.000 2.396 211 I HA -0.001 4.169 4.170 0.000 0.000 0.289 211 I C 1.522 177.706 176.117 0.111 0.000 1.056 211 I CA 0.465 61.853 61.300 0.147 0.000 1.365 211 I CB 1.180 39.264 38.000 0.140 0.000 1.407 211 I HN 0.387 nan 8.210 nan 0.000 0.509 212 E N 6.199 126.459 120.200 0.100 0.000 2.051 212 E HA -0.125 4.225 4.350 0.000 0.000 0.192 212 E C -0.108 176.533 176.600 0.069 0.000 0.991 212 E CA 1.312 57.759 56.400 0.079 0.000 0.799 212 E CB 0.321 30.066 29.700 0.074 0.000 0.748 212 E HN 0.553 nan 8.360 nan 0.000 0.449 213 L N -4.061 117.205 121.223 0.071 0.000 2.869 213 L HA 0.476 4.817 4.340 0.000 0.000 0.265 213 L C -1.419 175.494 176.870 0.071 0.000 1.011 213 L CA -1.049 53.830 54.840 0.065 0.000 0.913 213 L CB 1.790 43.880 42.059 0.052 0.000 1.490 213 L HN -0.325 nan 8.230 nan 0.000 0.410 214 V N 0.611 120.568 119.914 0.072 0.000 2.487 214 V HA 0.556 4.676 4.120 0.000 0.000 0.298 214 V C -0.420 175.696 176.094 0.038 0.000 1.028 214 V CA -0.313 62.032 62.300 0.075 0.000 0.860 214 V CB 1.469 33.378 31.823 0.143 0.000 0.991 214 V HN 0.871 nan 8.190 nan 0.000 0.427 215 E N 2.727 122.925 120.200 -0.003 0.000 2.216 215 E HA 0.363 4.713 4.350 0.000 0.000 0.279 215 E C -0.170 176.396 176.600 -0.058 0.000 0.997 215 E CA -0.723 55.667 56.400 -0.018 0.000 0.817 215 E CB 0.902 30.591 29.700 -0.018 0.000 1.096 215 E HN 0.640 nan 8.360 nan 0.000 0.393 216 Q N 3.656 123.440 119.800 -0.027 0.000 2.394 216 Q HA -0.176 4.164 4.340 0.000 0.000 0.369 216 Q C -1.964 173.979 176.000 -0.095 0.000 1.312 216 Q CA 0.562 56.342 55.803 -0.038 0.000 1.155 216 Q CB -0.133 28.585 28.738 -0.033 0.000 1.311 216 Q HN 0.442 nan 8.270 nan 0.000 0.315 217 P HA -0.097 nan 4.420 nan 0.000 0.219 217 P C 0.491 177.795 177.300 0.007 0.000 1.150 217 P CA 1.509 64.584 63.100 -0.042 0.000 0.814 217 P CB 0.102 31.930 31.700 0.213 0.000 0.787 218 V N -3.880 116.059 119.914 0.042 0.000 3.096 218 V HA 0.489 4.609 4.120 0.000 0.000 0.319 218 V C 0.174 176.271 176.094 0.006 0.000 1.103 218 V CA -1.729 60.601 62.300 0.050 0.000 1.016 218 V CB 1.251 33.124 31.823 0.082 0.000 1.090 218 V HN -0.234 nan 8.190 nan 0.000 0.449 219 K N 1.182 121.585 120.400 0.005 0.000 2.527 219 K HA 0.036 4.356 4.320 0.000 0.000 0.278 219 K C 1.667 178.259 176.600 -0.013 0.000 0.981 219 K CA 0.651 56.932 56.287 -0.010 0.000 1.009 219 K CB 0.633 33.128 32.500 -0.009 0.000 0.895 219 K HN 0.844 nan 8.250 nan 0.000 0.493 220 R N 2.373 122.861 120.500 -0.020 0.000 2.117 220 R HA -0.168 4.172 4.340 0.000 0.000 0.243 220 R C 1.163 177.428 176.300 -0.059 0.000 1.143 220 R CA 1.156 57.234 56.100 -0.037 0.000 0.968 220 R CB -0.112 30.160 30.300 -0.047 0.000 0.863 220 R HN 0.399 nan 8.270 nan 0.000 0.444 221 R N 0.810 121.277 120.500 -0.056 0.000 2.297 221 R HA 0.016 4.356 4.340 0.000 0.000 0.197 221 R C 0.013 176.292 176.300 -0.037 0.000 0.943 221 R CA 0.479 56.543 56.100 -0.060 0.000 1.038 221 R CB -0.245 30.019 30.300 -0.060 0.000 0.957 221 R HN 0.273 nan 8.270 nan 0.000 0.484 222 D N 1.181 121.569 120.400 -0.021 0.000 2.741 222 D HA 0.077 4.717 4.640 0.000 0.000 0.233 222 D C 1.186 177.490 176.300 0.006 0.000 1.160 222 D CA -0.040 53.955 54.000 -0.007 0.000 1.003 222 D CB -0.092 40.708 40.800 0.001 0.000 1.064 222 D HN 0.000 nan 8.370 nan 0.000 0.503 223 L N 0.736 121.959 121.223 -0.001 0.000 2.141 223 L HA -0.088 4.252 4.340 0.000 0.000 0.209 223 L C 2.056 178.943 176.870 0.028 0.000 1.094 223 L CA 0.916 55.761 54.840 0.009 0.000 0.763 223 L CB -0.165 41.892 42.059 -0.003 0.000 0.908 223 L HN 0.317 nan 8.230 nan 0.000 0.437 224 E N 0.167 120.382 120.200 0.024 0.000 2.106 224 E HA -0.150 4.200 4.350 0.000 0.000 0.192 224 E C 2.238 178.882 176.600 0.074 0.000 0.984 224 E CA 1.030 57.454 56.400 0.040 0.000 0.806 224 E CB -0.219 29.492 29.700 0.018 0.000 0.750 224 E HN 0.531 nan 8.360 nan 0.000 0.458 225 G N 1.020 109.854 108.800 0.057 0.000 2.403 225 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 225 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 225 G C 1.514 176.506 174.900 0.154 0.000 1.154 225 G CA 0.275 45.429 45.100 0.090 0.000 0.784 225 G HN 0.136 nan 8.290 nan 0.000 0.538 226 L N 0.726 122.010 121.223 0.102 0.000 2.093 226 L HA 0.166 4.506 4.340 0.000 0.000 0.208 226 L C 2.545 179.472 176.870 0.096 0.000 1.085 226 L CA 2.149 57.045 54.840 0.094 0.000 0.755 226 L CB -0.460 41.633 42.059 0.056 0.000 0.904 226 L HN 0.229 nan 8.230 nan 0.000 0.435 227 K N -1.828 118.628 120.400 0.092 0.000 2.097 227 K HA -0.255 4.065 4.320 0.000 0.000 0.205 227 K C 2.265 178.924 176.600 0.098 0.000 1.050 227 K CA 1.499 57.832 56.287 0.077 0.000 0.938 227 K CB -0.414 32.126 32.500 0.066 0.000 0.718 227 K HN 0.414 nan 8.250 nan 0.000 0.442 228 Y N 1.213 121.525 120.300 0.019 0.000 2.128 228 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 228 Y C 1.826 177.742 175.900 0.026 0.000 1.154 228 Y CA 1.638 59.749 58.100 0.019 0.000 1.149 228 Y CB -0.422 38.049 38.460 0.019 0.000 0.976 228 Y HN -0.164 nan 8.280 nan 0.000 0.505 229 V N -0.146 119.819 119.914 0.086 0.000 2.233 229 V HA -0.381 3.739 4.120 0.000 0.000 0.247 229 V C 2.311 178.370 176.094 -0.058 0.000 1.050 229 V CA 2.607 64.910 62.300 0.005 0.000 1.010 229 V CB -1.315 30.581 31.823 0.121 0.000 0.637 229 V HN 0.516 nan 8.190 nan 0.000 0.444 230 T N 0.700 115.249 114.554 -0.010 0.000 2.699 230 T HA -0.201 4.149 4.350 0.000 0.000 0.268 230 T C 1.835 176.504 174.700 -0.050 0.000 1.036 230 T CA 2.053 64.144 62.100 -0.013 0.000 1.147 230 T CB -0.406 68.467 68.868 0.009 0.000 0.862 230 T HN 0.717 nan 8.240 nan 0.000 0.446 231 S N 0.289 115.939 115.700 -0.083 0.000 2.603 231 S HA 0.111 4.581 4.470 0.000 0.000 0.220 231 S C 1.636 176.138 174.600 -0.163 0.000 0.967 231 S CA -0.020 58.121 58.200 -0.098 0.000 0.920 231 S CB -0.005 63.152 63.200 -0.071 0.000 0.773 231 S HN 0.255 nan 8.310 nan 0.000 0.529 232 Q N 0.887 120.543 119.800 -0.240 0.000 2.317 232 Q HA 0.312 4.652 4.340 0.000 0.000 0.220 232 Q C 0.493 176.405 176.000 -0.145 0.000 0.873 232 Q CA 0.298 55.937 55.803 -0.272 0.000 0.936 232 Q CB 1.306 29.729 28.738 -0.524 0.000 1.105 232 Q HN 0.682 nan 8.270 nan 0.000 0.520 233 V N -2.230 117.627 119.914 -0.095 0.000 2.962 233 V HA 0.478 4.599 4.120 0.000 0.000 0.313 233 V C 0.577 176.655 176.094 -0.025 0.000 1.099 233 V CA -0.946 61.327 62.300 -0.046 0.000 0.971 233 V CB 2.036 33.847 31.823 -0.021 0.000 1.028 233 V HN -0.041 nan 8.190 nan 0.000 0.430 234 N N 0.884 119.576 118.700 -0.012 0.000 2.463 234 N HA -0.016 4.724 4.740 0.000 0.000 0.181 234 N C 0.584 176.099 175.510 0.010 0.000 1.078 234 N CA 0.507 53.555 53.050 -0.004 0.000 0.902 234 N CB 0.251 38.736 38.487 -0.003 0.000 0.970 234 N HN 0.878 nan 8.380 nan 0.000 0.451 235 T N 0.756 115.322 114.554 0.019 0.000 2.926 235 T HA 0.046 4.397 4.350 0.000 0.000 0.307 235 T C 0.058 174.779 174.700 0.034 0.000 1.059 235 T CA 0.218 62.340 62.100 0.036 0.000 1.122 235 T CB 1.093 69.993 68.868 0.054 0.000 0.972 235 T HN 0.008 nan 8.240 nan 0.000 0.545 236 T N 4.389 118.967 114.554 0.039 0.000 2.870 236 T HA 0.274 4.624 4.350 0.000 0.000 0.300 236 T C 0.146 174.872 174.700 0.043 0.000 0.989 236 T CA -0.369 61.752 62.100 0.036 0.000 1.139 236 T CB 0.010 68.899 68.868 0.036 0.000 0.920 236 T HN 0.246 nan 8.240 nan 0.000 0.537 237 I N 3.904 124.496 120.570 0.037 0.000 2.378 237 I HA 0.426 4.596 4.170 0.000 0.000 0.291 237 I C 0.012 176.150 176.117 0.036 0.000 0.992 237 I CA -0.812 60.514 61.300 0.043 0.000 1.154 237 I CB 1.454 39.480 38.000 0.044 0.000 1.315 237 I HN 0.638 nan 8.210 nan 0.000 0.448 238 M N 5.213 124.834 119.600 0.035 0.000 2.456 238 M HA 0.741 5.221 4.480 0.000 0.000 0.324 238 M C -0.868 175.450 176.300 0.029 0.000 1.124 238 M CA -0.540 54.778 55.300 0.031 0.000 0.959 238 M CB 2.108 34.725 32.600 0.029 0.000 1.692 238 M HN 0.682 nan 8.290 nan 0.000 0.444 239 A N 2.888 125.727 122.820 0.033 0.000 2.301 239 A HA 0.480 4.800 4.320 0.000 0.000 0.312 239 A C -0.557 177.057 177.584 0.050 0.000 1.182 239 A CA -0.465 51.594 52.037 0.037 0.000 0.826 239 A CB 0.900 19.923 19.000 0.037 0.000 1.134 239 A HN 0.960 nan 8.150 nan 0.000 0.501 240 D N 0.608 121.044 120.400 0.060 0.000 3.054 240 D HA 0.025 4.665 4.640 0.000 0.000 0.209 240 D C 1.260 177.656 176.300 0.160 0.000 1.527 240 D CA 0.494 54.546 54.000 0.088 0.000 1.427 240 D CB -0.161 40.675 40.800 0.061 0.000 1.059 240 D HN 0.463 nan 8.370 nan 0.000 0.243 241 E N 0.194 120.491 120.200 0.162 0.000 2.204 241 E HA -0.013 4.337 4.350 0.000 0.000 0.195 241 E C 1.820 178.511 176.600 0.151 0.000 0.990 241 E CA 0.861 57.428 56.400 0.278 0.000 0.821 241 E CB -0.051 29.762 29.700 0.189 0.000 0.750 241 E HN 0.034 nan 8.360 nan 0.000 0.477 242 S N -0.651 115.083 115.700 0.056 0.000 2.603 242 S HA -0.003 4.467 4.470 0.000 0.000 0.229 242 S C 0.248 174.833 174.600 -0.025 0.000 0.972 242 S CA 0.127 58.309 58.200 -0.030 0.000 0.935 242 S CB -0.045 63.149 63.200 -0.009 0.000 0.769 242 S HN 0.313 nan 8.310 nan 0.000 0.536 243 C N 1.224 120.580 119.300 0.093 0.000 2.478 243 C HA 0.553 5.014 4.460 0.000 0.000 0.334 243 C C 0.488 175.696 174.990 0.363 0.000 1.106 243 C CA -0.821 58.279 59.018 0.136 0.000 1.363 243 C CB -1.157 26.642 27.740 0.099 0.000 1.941 243 C HN 0.363 nan 8.230 nan 0.000 0.436 244 F N 2.336 122.318 119.950 0.053 0.000 2.343 244 F HA 0.227 4.754 4.527 0.000 0.000 0.286 244 F C 1.408 177.245 175.800 0.062 0.000 1.057 244 F CA 0.824 58.869 58.000 0.076 0.000 1.365 244 F CB -0.326 38.750 39.000 0.126 0.000 1.114 244 F HN 0.641 nan 8.300 nan 0.000 0.545 245 D N -1.487 119.073 120.400 0.267 0.000 2.689 245 D HA 0.475 5.115 4.640 0.000 0.000 0.255 245 D C 1.100 177.453 176.300 0.090 0.000 1.113 245 D CA -0.119 53.972 54.000 0.152 0.000 1.115 245 D CB 0.215 41.108 40.800 0.155 0.000 1.334 245 D HN -0.029 nan 8.370 nan 0.000 0.621 246 A N -0.691 122.164 122.820 0.058 0.000 1.902 246 A HA -0.212 4.108 4.320 0.000 0.000 0.217 246 A C 1.956 179.560 177.584 0.032 0.000 1.181 246 A CA 1.654 53.711 52.037 0.033 0.000 0.623 246 A CB -0.933 18.077 19.000 0.017 0.000 0.818 246 A HN 0.571 nan 8.150 nan 0.000 0.443 247 Q N -0.355 119.468 119.800 0.039 0.000 2.124 247 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 247 Q C 1.333 177.346 176.000 0.021 0.000 0.977 247 Q CA 1.424 57.244 55.803 0.028 0.000 0.850 247 Q CB -0.372 28.385 28.738 0.031 0.000 0.901 247 Q HN 0.595 nan 8.270 nan 0.000 0.429 248 D N 0.989 121.406 120.400 0.029 0.000 2.117 248 D HA -0.097 4.543 4.640 0.000 0.000 0.197 248 D C 1.887 178.198 176.300 0.018 0.000 0.987 248 D CA 1.346 55.354 54.000 0.013 0.000 0.829 248 D CB -0.217 40.595 40.800 0.020 0.000 0.961 248 D HN 0.238 nan 8.370 nan 0.000 0.460 249 A N 0.835 123.674 122.820 0.030 0.000 1.908 249 A HA -0.175 4.145 4.320 0.000 0.000 0.218 249 A C 2.169 179.762 177.584 0.015 0.000 1.181 249 A CA 1.168 53.219 52.037 0.025 0.000 0.627 249 A CB -0.757 18.258 19.000 0.025 0.000 0.818 249 A HN 0.249 nan 8.150 nan 0.000 0.445 250 L N 0.057 121.288 121.223 0.013 0.000 2.046 250 L HA -0.135 4.205 4.340 0.000 0.000 0.208 250 L C 2.318 179.191 176.870 0.006 0.000 1.077 250 L CA 2.674 57.519 54.840 0.008 0.000 0.747 250 L CB -0.624 41.441 42.059 0.008 0.000 0.896 250 L HN 0.633 nan 8.230 nan 0.000 0.432 251 E N -0.580 119.622 120.200 0.004 0.000 2.077 251 E HA -0.227 4.123 4.350 0.000 0.000 0.193 251 E C 2.213 178.814 176.600 0.002 0.000 0.989 251 E CA 1.489 57.889 56.400 0.001 0.000 0.800 251 E CB -0.243 29.453 29.700 -0.006 0.000 0.746 251 E HN 0.591 nan 8.360 nan 0.000 0.452 252 L N 0.864 122.090 121.223 0.005 0.000 2.083 252 L HA -0.160 4.180 4.340 0.000 0.000 0.209 252 L C 2.718 179.594 176.870 0.009 0.000 1.083 252 L CA 1.202 56.047 54.840 0.008 0.000 0.752 252 L CB -0.590 41.477 42.059 0.012 0.000 0.899 252 L HN 0.249 nan 8.230 nan 0.000 0.433 253 V N -2.611 117.308 119.914 0.008 0.000 2.488 253 V HA -0.193 3.927 4.120 0.000 0.000 0.246 253 V C 2.444 178.542 176.094 0.006 0.000 1.046 253 V CA 1.530 63.834 62.300 0.007 0.000 1.053 253 V CB -0.720 31.107 31.823 0.006 0.000 0.679 253 V HN 0.382 nan 8.190 nan 0.000 0.458 254 K N 0.817 121.221 120.400 0.005 0.000 2.147 254 K HA -0.131 4.189 4.320 0.000 0.000 0.205 254 K C 2.025 178.628 176.600 0.006 0.000 1.049 254 K CA 1.632 57.922 56.287 0.005 0.000 0.936 254 K CB -0.063 32.440 32.500 0.004 0.000 0.722 254 K HN 0.542 nan 8.250 nan 0.000 0.446 255 K N -0.886 119.519 120.400 0.007 0.000 2.367 255 K HA 0.099 4.419 4.320 0.000 0.000 0.194 255 K C 0.485 177.093 176.600 0.012 0.000 1.027 255 K CA 0.478 56.771 56.287 0.010 0.000 1.075 255 K CB 0.727 33.233 32.500 0.010 0.000 0.845 255 K HN 0.335 nan 8.250 nan 0.000 0.529 256 G N 2.255 111.062 108.800 0.011 0.000 2.323 256 G HA2 -0.276 3.685 3.960 0.000 0.000 0.292 256 G HA3 -0.276 3.685 3.960 0.000 0.000 0.292 256 G C 0.613 175.522 174.900 0.015 0.000 1.040 256 G CA 0.745 45.851 45.100 0.011 0.000 0.942 256 G HN 0.280 nan 8.290 nan 0.000 0.506 257 T N -1.601 112.964 114.554 0.017 0.000 2.777 257 T HA 0.226 4.576 4.350 0.000 0.000 0.266 257 T C 1.542 176.257 174.700 0.025 0.000 1.040 257 T CA 1.780 63.894 62.100 0.023 0.000 1.141 257 T CB -0.060 68.821 68.868 0.021 0.000 0.868 257 T HN 1.579 nan 8.240 nan 0.000 0.444 258 V N -1.743 118.183 119.914 0.021 0.000 3.103 258 V HA 0.560 4.680 4.120 0.000 0.000 0.311 258 V C -0.495 175.610 176.094 0.018 0.000 1.322 258 V CA -0.909 61.404 62.300 0.022 0.000 1.063 258 V CB 1.822 33.661 31.823 0.026 0.000 1.090 258 V HN -0.149 nan 8.190 nan 0.000 0.462 259 D N -0.337 120.075 120.400 0.019 0.000 2.379 259 D HA 0.290 4.930 4.640 0.000 0.000 0.218 259 D C 0.272 176.582 176.300 0.017 0.000 1.006 259 D CA 1.095 55.105 54.000 0.017 0.000 0.893 259 D CB 1.498 42.309 40.800 0.018 0.000 1.019 259 D HN 0.390 nan 8.370 nan 0.000 0.503 260 V N 1.192 121.119 119.914 0.021 0.000 3.007 260 V HA 0.437 4.557 4.120 0.000 0.000 0.311 260 V C -0.571 175.537 176.094 0.024 0.000 1.120 260 V CA -0.824 61.489 62.300 0.021 0.000 0.980 260 V CB 3.224 35.061 31.823 0.023 0.000 1.033 260 V HN -0.099 nan 8.190 nan 0.000 0.429 261 I N 2.691 123.275 120.570 0.023 0.000 2.498 261 I HA 0.392 4.563 4.170 0.000 0.000 0.290 261 I C -0.477 175.658 176.117 0.030 0.000 1.032 261 I CA -0.534 60.784 61.300 0.030 0.000 1.073 261 I CB 2.011 40.028 38.000 0.030 0.000 1.251 261 I HN 0.622 nan 8.210 nan 0.000 0.426 262 N N 7.374 126.096 118.700 0.038 0.000 2.472 262 N HA 0.422 5.163 4.740 0.000 0.000 0.277 262 N C -1.111 174.421 175.510 0.038 0.000 1.081 262 N CA -0.105 52.966 53.050 0.035 0.000 0.973 262 N CB 1.102 39.612 38.487 0.038 0.000 1.105 262 N HN 0.481 nan 8.380 nan 0.000 0.470 263 I N 2.726 123.309 120.570 0.023 0.000 2.441 263 I HA 0.323 4.493 4.170 0.000 0.000 0.295 263 I C 0.053 176.170 176.117 0.001 0.000 0.994 263 I CA -0.645 60.665 61.300 0.017 0.000 1.144 263 I CB 1.537 39.541 38.000 0.006 0.000 1.314 263 I HN 0.246 nan 8.210 nan 0.000 0.445 264 K N 5.961 126.356 120.400 -0.009 0.000 2.507 264 K HA 0.423 4.743 4.320 0.000 0.000 0.251 264 K C 0.447 177.021 176.600 -0.045 0.000 0.943 264 K CA -0.661 55.606 56.287 -0.033 0.000 0.794 264 K CB 2.612 35.082 32.500 -0.050 0.000 1.188 264 K HN 0.546 nan 8.250 nan 0.000 0.428 265 L N 1.898 123.094 121.223 -0.045 0.000 2.127 265 L HA -0.170 4.170 4.340 0.000 0.000 0.211 265 L C 1.742 178.578 176.870 -0.056 0.000 1.089 265 L CA 1.169 55.982 54.840 -0.045 0.000 0.757 265 L CB -0.243 41.789 42.059 -0.045 0.000 0.899 265 L HN 0.673 nan 8.230 nan 0.000 0.434 266 M N -0.694 118.860 119.600 -0.076 0.000 2.619 266 M HA -0.074 4.406 4.480 0.000 0.000 0.251 266 M C 1.780 177.980 176.300 -0.165 0.000 1.106 266 M CA 1.276 56.513 55.300 -0.105 0.000 1.086 266 M CB -0.647 31.892 32.600 -0.101 0.000 1.465 266 M HN 0.225 nan 8.290 nan 0.000 0.506 267 K N -0.312 119.986 120.400 -0.171 0.000 2.214 267 K HA 0.024 4.344 4.320 0.000 0.000 0.201 267 K C 1.960 178.492 176.600 -0.114 0.000 1.049 267 K CA 1.155 57.269 56.287 -0.288 0.000 0.978 267 K CB 0.290 32.619 32.500 -0.285 0.000 0.842 267 K HN 0.490 nan 8.250 nan 0.000 0.474 268 C N -1.115 118.167 119.300 -0.030 0.000 2.634 268 C HA 0.419 4.880 4.460 0.000 0.000 0.268 268 C C 1.378 176.379 174.990 0.019 0.000 1.322 268 C CA -0.005 59.033 59.018 0.032 0.000 1.737 268 C CB -0.392 27.366 27.740 0.029 0.000 1.976 268 C HN 0.579 nan 8.230 nan 0.000 0.547 269 G N -0.106 108.692 108.800 -0.004 0.000 2.141 269 G HA2 0.438 4.398 3.960 0.000 0.000 0.195 269 G HA3 0.438 4.398 3.960 0.000 0.000 0.195 269 G C 0.515 175.478 174.900 0.105 0.000 1.012 269 G CA 0.137 45.258 45.100 0.035 0.000 0.696 269 G HN 2.440 nan 8.290 nan 0.000 0.508 270 G N -1.689 107.143 108.800 0.053 0.000 2.355 270 G HA2 0.236 4.196 3.960 0.000 0.000 0.619 270 G HA3 0.236 4.196 3.960 0.000 0.000 0.619 270 G C 0.669 175.562 174.900 -0.012 0.000 1.337 270 G CA -0.150 44.991 45.100 0.069 0.000 0.993 270 G HN 0.824 nan 8.290 nan 0.000 0.599 271 I N 0.060 120.550 120.570 -0.133 0.000 2.361 271 I HA -0.174 3.996 4.170 0.000 0.000 0.251 271 I C 2.385 178.386 176.117 -0.193 0.000 1.133 271 I CA 1.477 62.586 61.300 -0.318 0.000 1.413 271 I CB -0.217 37.278 38.000 -0.841 0.000 1.073 271 I HN 0.704 nan 8.210 nan 0.000 0.424 272 H N 1.493 120.507 119.070 -0.094 0.000 2.387 272 H HA -0.144 4.412 4.556 0.000 0.000 0.299 272 H C 1.824 177.097 175.328 -0.092 0.000 1.090 272 H CA 1.531 57.600 56.048 0.034 0.000 1.332 272 H CB 0.365 30.232 29.762 0.176 0.000 1.386 272 H HN 0.327 nan 8.280 nan 0.000 0.516 273 E N 0.292 120.485 120.200 -0.013 0.000 2.170 273 E HA 0.013 4.364 4.350 0.000 0.000 0.191 273 E C 2.365 178.936 176.600 -0.048 0.000 0.981 273 E CA 0.705 57.078 56.400 -0.045 0.000 0.830 273 E CB -0.345 29.331 29.700 -0.041 0.000 0.775 273 E HN 0.487 nan 8.360 nan 0.000 0.470 274 A N 1.473 124.263 122.820 -0.050 0.000 1.972 274 A HA -0.107 4.213 4.320 0.000 0.000 0.219 274 A C 2.334 179.884 177.584 -0.056 0.000 1.169 274 A CA 0.874 52.884 52.037 -0.045 0.000 0.635 274 A CB -0.640 18.328 19.000 -0.055 0.000 0.810 274 A HN 0.153 nan 8.150 nan 0.000 0.446 275 L N -0.778 120.395 121.223 -0.085 0.000 2.056 275 L HA -0.207 4.133 4.340 0.000 0.000 0.207 275 L C 2.586 179.409 176.870 -0.078 0.000 1.078 275 L CA 1.710 56.500 54.840 -0.084 0.000 0.749 275 L CB -0.415 41.579 42.059 -0.109 0.000 0.901 275 L HN 0.370 nan 8.230 nan 0.000 0.433 276 K N 0.289 120.631 120.400 -0.096 0.000 2.009 276 K HA -0.173 4.147 4.320 0.000 0.000 0.210 276 K C 2.040 178.618 176.600 -0.037 0.000 1.049 276 K CA 1.436 57.681 56.287 -0.070 0.000 0.929 276 K CB -0.304 32.157 32.500 -0.065 0.000 0.714 276 K HN 0.196 nan 8.250 nan 0.000 0.440 277 I N 1.610 122.165 120.570 -0.025 0.000 2.118 277 I HA -0.356 3.814 4.170 0.000 0.000 0.241 277 I C 2.324 178.434 176.117 -0.011 0.000 1.070 277 I CA 1.489 62.785 61.300 -0.007 0.000 1.327 277 I CB -0.449 37.554 38.000 0.006 0.000 1.034 277 I HN 0.259 nan 8.210 nan 0.000 0.405 278 N N 0.542 119.230 118.700 -0.020 0.000 2.223 278 N HA -0.201 4.539 4.740 0.000 0.000 0.185 278 N C 1.863 177.357 175.510 -0.026 0.000 1.016 278 N CA 1.344 54.381 53.050 -0.022 0.000 0.863 278 N CB 0.023 38.494 38.487 -0.027 0.000 0.983 278 N HN 0.370 nan 8.380 nan 0.000 0.429 279 Q N -0.303 119.480 119.800 -0.029 0.000 2.083 279 Q HA -0.019 4.322 4.340 0.000 0.000 0.198 279 Q C 2.040 178.028 176.000 -0.020 0.000 0.969 279 Q CA 1.112 56.898 55.803 -0.028 0.000 0.838 279 Q CB 0.012 28.732 28.738 -0.031 0.000 0.900 279 Q HN 0.482 nan 8.270 nan 0.000 0.436 280 I N 0.212 120.772 120.570 -0.016 0.000 2.179 280 I HA -0.344 3.826 4.170 0.000 0.000 0.242 280 I C 2.363 178.476 176.117 -0.007 0.000 1.088 280 I CA 0.833 62.128 61.300 -0.009 0.000 1.357 280 I CB -0.360 37.637 38.000 -0.004 0.000 1.051 280 I HN 0.325 nan 8.210 nan 0.000 0.409 281 C N 0.368 119.664 119.300 -0.007 0.000 2.432 281 C HA -0.179 4.281 4.460 0.000 0.000 0.277 281 C C 2.806 177.789 174.990 -0.011 0.000 1.249 281 C CA 1.097 60.112 59.018 -0.005 0.000 1.725 281 C CB -1.009 26.729 27.740 -0.003 0.000 2.028 281 C HN 0.535 nan 8.230 nan 0.000 0.477 282 E N 0.564 120.753 120.200 -0.018 0.000 2.070 282 E HA -0.234 4.116 4.350 0.000 0.000 0.197 282 E C 1.931 178.519 176.600 -0.019 0.000 1.004 282 E CA 1.952 58.337 56.400 -0.025 0.000 0.805 282 E CB -0.140 29.538 29.700 -0.037 0.000 0.744 282 E HN 0.580 nan 8.360 nan 0.000 0.451 283 T N 0.138 114.682 114.554 -0.016 0.000 2.759 283 T HA -0.125 4.225 4.350 0.000 0.000 0.269 283 T C 1.683 176.379 174.700 -0.008 0.000 1.042 283 T CA 1.293 63.386 62.100 -0.012 0.000 1.140 283 T CB -0.202 68.660 68.868 -0.010 0.000 0.864 283 T HN 0.339 nan 8.240 nan 0.000 0.455 284 A N 0.136 122.952 122.820 -0.006 0.000 2.169 284 A HA 0.503 4.823 4.320 0.000 0.000 0.212 284 A C 1.865 179.447 177.584 -0.003 0.000 1.153 284 A CA 0.899 52.934 52.037 -0.003 0.000 0.756 284 A CB -0.544 18.456 19.000 -0.000 0.000 0.813 284 A HN 0.771 nan 8.150 nan 0.000 0.471 285 G N -0.952 107.844 108.800 -0.006 0.000 2.132 285 G HA2 -0.183 3.777 3.960 0.000 0.000 0.228 285 G HA3 -0.183 3.777 3.960 0.000 0.000 0.228 285 G C -0.066 174.832 174.900 -0.003 0.000 1.000 285 G CA 0.165 45.262 45.100 -0.006 0.000 0.693 285 G HN 0.448 nan 8.290 nan 0.000 0.515 286 I N 1.305 121.873 120.570 -0.003 0.000 2.339 286 I HA 0.315 4.485 4.170 0.000 0.000 0.290 286 I C 0.655 176.771 176.117 -0.002 0.000 0.994 286 I CA -0.768 60.532 61.300 0.001 0.000 1.191 286 I CB 1.101 39.103 38.000 0.005 0.000 1.343 286 I HN 0.125 nan 8.210 nan 0.000 0.458 287 E N 4.507 124.708 120.200 0.001 0.000 2.371 287 E HA 0.348 4.699 4.350 0.000 0.000 0.257 287 E C -0.990 175.612 176.600 0.004 0.000 1.134 287 E CA -0.470 55.929 56.400 -0.001 0.000 0.919 287 E CB 1.478 31.181 29.700 0.004 0.000 1.025 287 E HN 0.512 nan 8.360 nan 0.000 0.438 288 C N 1.373 120.674 119.300 0.002 0.000 2.707 288 C HA 0.543 5.003 4.460 0.000 0.000 0.313 288 C C -0.218 174.780 174.990 0.012 0.000 1.209 288 C CA -0.695 58.328 59.018 0.008 0.000 1.635 288 C CB 1.038 28.779 27.740 0.002 0.000 2.206 288 C HN 0.740 nan 8.230 nan 0.000 0.485 289 M N 3.241 122.851 119.600 0.017 0.000 2.190 289 M HA 0.618 5.098 4.480 0.000 0.000 0.312 289 M C -1.008 175.302 176.300 0.016 0.000 0.990 289 M CA -0.465 54.847 55.300 0.020 0.000 0.927 289 M CB 0.881 33.496 32.600 0.025 0.000 1.571 289 M HN 0.736 nan 8.290 nan 0.000 0.427 290 I N 4.737 125.315 120.570 0.013 0.000 2.529 290 I HA 0.644 4.814 4.170 0.000 0.000 0.284 290 I C 0.141 176.259 176.117 0.002 0.000 1.082 290 I CA 0.691 61.995 61.300 0.006 0.000 1.406 290 I CB 0.957 38.960 38.000 0.006 0.000 1.405 290 I HN 0.792 nan 8.210 nan 0.000 0.548 291 G N 5.454 114.250 108.800 -0.005 0.000 3.176 291 G HA2 0.752 4.712 3.960 0.000 0.000 0.272 291 G HA3 0.752 4.712 3.960 0.000 0.000 0.272 291 G C -1.394 173.488 174.900 -0.029 0.000 1.349 291 G CA -0.079 45.014 45.100 -0.012 0.000 0.953 291 G HN 1.058 nan 8.290 nan 0.000 0.559 292 C N -2.206 117.074 119.300 -0.034 0.000 3.306 292 C HA 0.795 5.255 4.460 0.000 0.000 0.335 292 C C -0.614 174.354 174.990 -0.036 0.000 1.382 292 C CA -1.220 57.768 59.018 -0.050 0.000 1.254 292 C CB 0.814 28.504 27.740 -0.084 0.000 1.555 292 C HN 0.698 nan 8.230 nan 0.000 0.463 293 M N 1.957 121.531 119.600 -0.044 0.000 2.342 293 M HA 0.448 4.928 4.480 0.000 0.000 0.332 293 M C 1.222 177.494 176.300 -0.046 0.000 1.166 293 M CA -0.085 55.202 55.300 -0.022 0.000 1.086 293 M CB 1.196 33.770 32.600 -0.042 0.000 1.541 293 M HN 1.075 nan 8.290 nan 0.000 0.462 294 A N 1.501 124.313 122.820 -0.014 0.000 2.119 294 A HA -0.049 4.271 4.320 0.000 0.000 0.217 294 A C 1.503 179.043 177.584 -0.074 0.000 1.153 294 A CA 1.180 53.172 52.037 -0.074 0.000 0.692 294 A CB -0.413 18.578 19.000 -0.016 0.000 0.799 294 A HN 0.880 nan 8.150 nan 0.000 0.458 295 E N 0.606 120.770 120.200 -0.060 0.000 2.502 295 E HA 0.010 4.361 4.350 0.000 0.000 0.194 295 E C 0.446 177.002 176.600 -0.072 0.000 1.062 295 E CA 0.379 56.737 56.400 -0.069 0.000 0.867 295 E CB 0.112 29.762 29.700 -0.084 0.000 0.888 295 E HN 0.887 nan 8.360 nan 0.000 0.510 296 E N 0.305 120.458 120.200 -0.077 0.000 2.248 296 E HA 0.354 4.704 4.350 0.000 0.000 0.272 296 E C 0.165 176.716 176.600 -0.082 0.000 1.008 296 E CA -0.606 55.749 56.400 -0.075 0.000 0.856 296 E CB 1.420 31.077 29.700 -0.072 0.000 1.120 296 E HN -0.028 nan 8.360 nan 0.000 0.397 297 T N -1.252 113.259 114.554 -0.071 0.000 2.735 297 T HA 0.208 4.558 4.350 0.000 0.000 0.262 297 T C 1.271 175.931 174.700 -0.065 0.000 0.955 297 T CA 0.012 62.071 62.100 -0.069 0.000 1.022 297 T CB 0.515 69.348 68.868 -0.059 0.000 1.455 297 T HN 0.423 nan 8.240 nan 0.000 0.583 298 T N 1.154 115.674 114.554 -0.056 0.000 2.653 298 T HA -0.179 4.172 4.350 0.000 0.000 0.267 298 T C 1.885 176.560 174.700 -0.041 0.000 1.037 298 T CA 2.220 64.293 62.100 -0.045 0.000 1.159 298 T CB -0.850 67.993 68.868 -0.043 0.000 0.859 298 T HN 0.524 nan 8.240 nan 0.000 0.449 299 I N 0.981 121.522 120.570 -0.049 0.000 2.142 299 I HA -0.099 4.072 4.170 0.000 0.000 0.240 299 I C 3.022 179.123 176.117 -0.026 0.000 1.078 299 I CA 1.478 62.759 61.300 -0.032 0.000 1.343 299 I CB -1.008 36.979 38.000 -0.022 0.000 1.046 299 I HN 0.345 nan 8.210 nan 0.000 0.405 300 G N 1.647 110.426 108.800 -0.035 0.000 2.446 300 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 300 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 300 G C 1.585 176.463 174.900 -0.037 0.000 1.168 300 G CA 0.607 45.684 45.100 -0.038 0.000 0.771 300 G HN 0.177 nan 8.290 nan 0.000 0.551 301 I N 1.435 121.977 120.570 -0.047 0.000 2.226 301 I HA -0.126 4.044 4.170 0.000 0.000 0.245 301 I C 2.926 179.043 176.117 0.001 0.000 1.100 301 I CA 1.573 62.846 61.300 -0.046 0.000 1.374 301 I CB -1.661 36.289 38.000 -0.084 0.000 1.057 301 I HN 0.115 nan 8.210 nan 0.000 0.413 302 T N 1.469 116.032 114.554 0.015 0.000 2.708 302 T HA -0.129 4.221 4.350 0.000 0.000 0.266 302 T C 2.093 176.839 174.700 0.076 0.000 1.037 302 T CA 1.688 63.830 62.100 0.069 0.000 1.146 302 T CB -0.364 68.526 68.868 0.036 0.000 0.865 302 T HN 0.455 nan 8.240 nan 0.000 0.435 303 A N 1.649 124.470 122.820 0.001 0.000 1.865 303 A HA 0.066 4.386 4.320 0.000 0.000 0.217 303 A C 2.683 180.287 177.584 0.033 0.000 1.191 303 A CA 2.073 54.098 52.037 -0.020 0.000 0.623 303 A CB -1.288 17.689 19.000 -0.038 0.000 0.826 303 A HN 0.519 nan 8.150 nan 0.000 0.444 304 A N -0.323 122.507 122.820 0.017 0.000 1.940 304 A HA 0.109 4.429 4.320 0.000 0.000 0.219 304 A C 2.476 180.093 177.584 0.055 0.000 1.176 304 A CA 2.251 54.298 52.037 0.016 0.000 0.631 304 A CB -0.966 18.027 19.000 -0.010 0.000 0.814 304 A HN 1.124 nan 8.150 nan 0.000 0.446 305 A N -1.264 121.610 122.820 0.090 0.000 1.898 305 A HA -0.173 4.147 4.320 0.000 0.000 0.216 305 A C 2.030 179.688 177.584 0.122 0.000 1.181 305 A CA 1.459 53.554 52.037 0.096 0.000 0.620 305 A CB -0.930 18.134 19.000 0.107 0.000 0.819 305 A HN 0.727 nan 8.150 nan 0.000 0.442 306 H N -1.433 117.675 119.070 0.063 0.000 2.353 306 H HA -0.110 4.446 4.556 0.000 0.000 0.300 306 H C 2.101 177.489 175.328 0.100 0.000 1.090 306 H CA 1.627 57.749 56.048 0.125 0.000 1.327 306 H CB -0.066 29.789 29.762 0.156 0.000 1.383 306 H HN 0.436 nan 8.280 nan 0.000 0.508 307 L N 1.134 122.457 121.223 0.168 0.000 2.083 307 L HA -0.072 4.269 4.340 0.000 0.000 0.209 307 L C 2.498 179.404 176.870 0.060 0.000 1.083 307 L CA 1.650 56.539 54.840 0.081 0.000 0.752 307 L CB -0.660 41.406 42.059 0.010 0.000 0.899 307 L HN 0.135 nan 8.230 nan 0.000 0.433 308 A N -0.548 122.303 122.820 0.051 0.000 1.898 308 A HA -0.004 4.316 4.320 0.000 0.000 0.216 308 A C 2.440 180.046 177.584 0.036 0.000 1.181 308 A CA 1.551 53.608 52.037 0.034 0.000 0.620 308 A CB -1.073 17.943 19.000 0.026 0.000 0.819 308 A HN 0.544 nan 8.150 nan 0.000 0.442 309 A N -0.153 122.673 122.820 0.010 0.000 1.898 309 A HA 0.220 4.540 4.320 0.000 0.000 0.216 309 A C 2.476 180.084 177.584 0.040 0.000 1.181 309 A CA 1.898 53.911 52.037 -0.040 0.000 0.620 309 A CB -0.938 17.932 19.000 -0.217 0.000 0.819 309 A HN 1.002 nan 8.150 nan 0.000 0.442 310 A N -1.440 121.435 122.820 0.092 0.000 1.930 310 A HA -0.022 4.298 4.320 0.000 0.000 0.217 310 A C 1.216 178.881 177.584 0.135 0.000 1.175 310 A CA 0.857 52.990 52.037 0.160 0.000 0.627 310 A CB -0.163 18.950 19.000 0.189 0.000 0.815 310 A HN 0.455 nan 8.150 nan 0.000 0.443 311 Q N -0.409 119.435 119.800 0.074 0.000 2.303 311 Q HA 0.209 4.549 4.340 0.000 0.000 0.257 311 Q C 0.578 176.536 176.000 -0.071 0.000 0.941 311 Q CA -0.129 55.672 55.803 -0.003 0.000 0.931 311 Q CB 1.711 30.442 28.738 -0.012 0.000 1.215 311 Q HN 0.595 nan 8.270 nan 0.000 0.437 312 K N 3.011 123.239 120.400 -0.286 0.000 2.097 312 K HA -0.172 4.148 4.320 0.000 0.000 0.205 312 K C 1.107 177.569 176.600 -0.230 0.000 1.050 312 K CA 1.424 57.395 56.287 -0.528 0.000 0.938 312 K CB 0.293 32.173 32.500 -1.033 0.000 0.718 312 K HN 0.374 nan 8.250 nan 0.000 0.442 313 N N 0.769 119.375 118.700 -0.157 0.000 2.459 313 N HA -0.041 4.699 4.740 0.000 0.000 0.181 313 N C 0.022 175.507 175.510 -0.043 0.000 1.046 313 N CA 0.416 53.415 53.050 -0.086 0.000 0.904 313 N CB 0.047 38.493 38.487 -0.068 0.000 0.964 313 N HN 0.176 nan 8.380 nan 0.000 0.444 314 I N 1.354 121.904 120.570 -0.034 0.000 2.243 314 I HA 0.034 4.204 4.170 0.000 0.000 0.297 314 I C 0.952 177.075 176.117 0.011 0.000 1.161 314 I CA -0.089 61.208 61.300 -0.005 0.000 1.298 314 I CB 0.304 38.305 38.000 0.002 0.000 1.475 314 I HN 0.170 nan 8.210 nan 0.000 0.561 315 T N 1.951 116.513 114.554 0.013 0.000 3.100 315 T HA 0.217 4.567 4.350 0.000 0.000 0.253 315 T C 0.890 175.612 174.700 0.036 0.000 1.118 315 T CA 0.078 62.195 62.100 0.028 0.000 1.058 315 T CB 0.189 69.071 68.868 0.023 0.000 0.953 315 T HN 0.403 nan 8.240 nan 0.000 0.515 316 R N 0.072 120.592 120.500 0.033 0.000 2.795 316 R HA 0.795 5.135 4.340 0.000 0.000 0.275 316 R C -1.590 174.732 176.300 0.037 0.000 0.981 316 R CA -0.868 55.255 56.100 0.039 0.000 0.917 316 R CB 2.337 32.659 30.300 0.038 0.000 1.202 316 R HN 0.234 nan 8.270 nan 0.000 0.469 317 A N 0.939 123.787 122.820 0.046 0.000 2.427 317 A HA 0.402 4.722 4.320 0.000 0.000 0.298 317 A C -1.542 176.069 177.584 0.045 0.000 1.036 317 A CA -0.564 51.498 52.037 0.041 0.000 0.701 317 A CB 1.624 20.651 19.000 0.045 0.000 1.250 317 A HN 0.714 nan 8.150 nan 0.000 0.412 318 D N 2.494 122.906 120.400 0.021 0.000 2.513 318 D HA 0.403 5.043 4.640 0.000 0.000 0.295 318 D C -1.139 175.138 176.300 -0.040 0.000 1.202 318 D CA 0.037 54.041 54.000 0.006 0.000 0.849 318 D CB -0.002 40.803 40.800 0.008 0.000 1.116 318 D HN 0.336 nan 8.370 nan 0.000 0.502 319 L N 2.650 123.838 121.223 -0.059 0.000 2.599 319 L HA 0.372 4.713 4.340 0.000 0.000 0.241 319 L C 0.050 176.716 176.870 -0.339 0.000 1.207 319 L CA -0.415 54.340 54.840 -0.142 0.000 0.987 319 L CB 0.807 42.815 42.059 -0.084 0.000 1.318 319 L HN 0.208 nan 8.230 nan 0.000 0.458 320 D N -0.069 120.081 120.400 -0.417 0.000 2.462 320 D HA 0.096 4.736 4.640 0.000 0.000 0.221 320 D C 1.353 177.229 176.300 -0.706 0.000 1.173 320 D CA 0.026 53.540 54.000 -0.811 0.000 0.831 320 D CB 0.730 41.364 40.800 -0.277 0.000 1.001 320 D HN 0.257 nan 8.370 nan 0.000 0.499 321 A N 1.133 123.660 122.820 -0.488 0.000 1.902 321 A HA -0.161 4.159 4.320 0.000 0.000 0.217 321 A C 2.301 179.714 177.584 -0.285 0.000 1.181 321 A CA 2.339 54.179 52.037 -0.329 0.000 0.623 321 A CB -1.236 17.630 19.000 -0.223 0.000 0.818 321 A HN 0.404 nan 8.150 nan 0.000 0.443 322 T N -3.063 111.298 114.554 -0.322 0.000 2.929 322 T HA -0.103 4.247 4.350 0.000 0.000 0.271 322 T C 1.441 176.165 174.700 0.039 0.000 1.085 322 T CA 1.284 63.304 62.100 -0.133 0.000 1.125 322 T CB -0.621 68.203 68.868 -0.074 0.000 0.874 322 T HN 0.218 nan 8.240 nan 0.000 0.494 323 F N 2.319 122.247 119.950 -0.036 0.000 2.269 323 F HA 0.259 4.786 4.527 0.000 0.000 0.301 323 F C 2.537 178.308 175.800 -0.048 0.000 1.082 323 F CA 0.125 58.110 58.000 -0.025 0.000 1.360 323 F CB -1.260 37.725 39.000 -0.025 0.000 1.041 323 F HN 0.423 nan 8.300 nan 0.000 0.512 324 G N -0.474 108.371 108.800 0.076 0.000 3.088 324 G HA2 0.232 4.192 3.960 0.000 0.000 0.217 324 G HA3 0.232 4.192 3.960 0.000 0.000 0.217 324 G C 0.612 175.514 174.900 0.003 0.000 1.159 324 G CA -0.205 44.901 45.100 0.009 0.000 0.760 324 G HN 0.097 nan 8.290 nan 0.000 0.550 325 L N 0.343 121.572 121.223 0.009 0.000 2.417 325 L HA 0.275 4.615 4.340 0.000 0.000 0.268 325 L C 1.211 178.092 176.870 0.018 0.000 1.158 325 L CA -0.252 54.590 54.840 0.002 0.000 0.819 325 L CB 1.227 43.282 42.059 -0.007 0.000 1.112 325 L HN 0.145 nan 8.230 nan 0.000 0.458 326 E N 0.164 120.370 120.200 0.011 0.000 2.340 326 E HA 0.020 4.370 4.350 0.000 0.000 0.194 326 E C -0.120 176.488 176.600 0.013 0.000 0.996 326 E CA 0.536 56.945 56.400 0.014 0.000 0.869 326 E CB 0.597 30.303 29.700 0.011 0.000 0.835 326 E HN 0.800 nan 8.360 nan 0.000 0.493 327 T N -2.118 112.441 114.554 0.009 0.000 2.932 327 T HA 0.632 4.983 4.350 0.000 0.000 0.318 327 T C -0.918 173.783 174.700 0.002 0.000 1.265 327 T CA -1.020 61.084 62.100 0.008 0.000 1.036 327 T CB 1.885 70.756 68.868 0.006 0.000 1.209 327 T HN 0.005 nan 8.240 nan 0.000 0.484 328 A N 3.106 125.927 122.820 0.003 0.000 2.301 328 A HA 0.702 5.022 4.320 0.000 0.000 0.298 328 A C -1.069 176.510 177.584 -0.008 0.000 1.185 328 A CA -1.709 50.323 52.037 -0.007 0.000 0.830 328 A CB 0.221 19.218 19.000 -0.005 0.000 1.112 328 A HN 0.772 nan 8.150 nan 0.000 0.508 329 P HA 0.119 nan 4.420 nan 0.000 0.245 329 P C -0.021 177.257 177.300 -0.036 0.000 1.212 329 P CA 0.596 63.679 63.100 -0.029 0.000 0.774 329 P CB 0.219 31.883 31.700 -0.061 0.000 0.999 330 V N -1.223 118.667 119.914 -0.040 0.000 3.206 330 V HA 0.337 4.458 4.120 0.000 0.000 0.305 330 V C -0.742 175.326 176.094 -0.043 0.000 1.257 330 V CA -0.523 61.743 62.300 -0.055 0.000 1.057 330 V CB 2.522 34.209 31.823 -0.226 0.000 1.075 330 V HN -0.169 nan 8.190 nan 0.000 0.443 331 T N 2.166 116.684 114.554 -0.061 0.000 2.829 331 T HA 0.720 5.070 4.350 0.000 0.000 0.282 331 T C 0.194 174.861 174.700 -0.055 0.000 0.990 331 T CA 0.711 62.783 62.100 -0.045 0.000 1.028 331 T CB 0.973 69.822 68.868 -0.033 0.000 0.951 331 T HN 1.720 nan 8.240 nan 0.000 0.460 332 G N 1.906 110.693 108.800 -0.022 0.000 2.545 332 G HA2 0.358 4.318 3.960 0.000 0.000 0.216 332 G HA3 0.358 4.318 3.960 0.000 0.000 0.216 332 G C 0.297 175.199 174.900 0.003 0.000 1.314 332 G CA -0.288 44.810 45.100 -0.003 0.000 0.906 332 G HN 1.812 nan 8.290 nan 0.000 0.563 333 G N -2.183 106.633 108.800 0.026 0.000 2.692 333 G HA2 0.169 4.129 3.960 0.000 0.000 0.248 333 G HA3 0.169 4.129 3.960 0.000 0.000 0.248 333 G C 0.527 175.460 174.900 0.054 0.000 1.340 333 G CA 0.569 45.695 45.100 0.044 0.000 0.896 333 G HN 2.057 nan 8.290 nan 0.000 0.570 334 V N 0.601 120.551 119.914 0.061 0.000 2.694 334 V HA 0.370 4.490 4.120 0.000 0.000 0.306 334 V C 1.406 177.536 176.094 0.060 0.000 1.054 334 V CA 0.983 63.323 62.300 0.066 0.000 1.161 334 V CB 1.219 33.076 31.823 0.055 0.000 0.916 334 V HN 1.246 nan 8.190 nan 0.000 0.490 335 S N 3.263 119.014 115.700 0.085 0.000 2.601 335 S HA 0.324 4.794 4.470 0.000 0.000 0.271 335 S C 0.725 175.409 174.600 0.140 0.000 1.305 335 S CA -0.780 57.474 58.200 0.090 0.000 1.022 335 S CB 0.815 64.063 63.200 0.079 0.000 0.940 335 S HN 0.489 nan 8.310 nan 0.000 0.525 336 L N 2.377 123.669 121.223 0.115 0.000 2.622 336 L HA 0.248 4.588 4.340 0.000 0.000 0.233 336 L C 1.383 178.378 176.870 0.208 0.000 1.156 336 L CA 0.820 55.752 54.840 0.153 0.000 0.866 336 L CB -0.909 41.202 42.059 0.087 0.000 0.980 336 L HN 0.697 nan 8.230 nan 0.000 0.448 337 E N 1.045 121.336 120.200 0.152 0.000 2.376 337 E HA 0.198 4.549 4.350 0.000 0.000 0.266 337 E C 0.105 176.682 176.600 -0.038 0.000 1.009 337 E CA -0.174 56.262 56.400 0.060 0.000 0.902 337 E CB 0.755 30.467 29.700 0.019 0.000 0.972 337 E HN 0.234 nan 8.360 nan 0.000 0.439 338 A N 6.033 128.693 122.820 -0.267 0.000 2.915 338 A HA 0.141 4.461 4.320 0.000 0.000 0.292 338 A C -0.492 176.762 177.584 -0.551 0.000 1.632 338 A CA -0.189 51.352 52.037 -0.826 0.000 1.337 338 A CB -0.397 18.349 19.000 -0.423 0.000 1.111 338 A HN 0.491 nan 8.150 nan 0.000 0.569 339 K N 1.999 122.058 120.400 -0.568 0.000 2.426 339 K HA 0.603 4.923 4.320 0.000 0.000 0.251 339 K C -2.737 173.622 176.600 -0.403 0.000 0.941 339 K CA -1.937 54.062 56.287 -0.480 0.000 0.808 339 K CB 2.465 34.827 32.500 -0.230 0.000 1.265 339 K HN 0.079 nan 8.250 nan 0.000 0.432 340 P HA -0.113 nan 4.420 nan 0.000 0.222 340 P C 0.146 177.432 177.300 -0.024 0.000 1.153 340 P CA 0.460 63.386 63.100 -0.290 0.000 0.798 340 P CB 0.225 31.638 31.700 -0.479 0.000 0.796 341 L N 1.209 122.383 121.223 -0.082 0.000 2.265 341 L HA 0.287 4.627 4.340 0.000 0.000 0.288 341 L C -0.483 176.399 176.870 0.020 0.000 1.058 341 L CA -0.420 54.405 54.840 -0.025 0.000 0.809 341 L CB 0.099 42.124 42.059 -0.057 0.000 1.179 341 L HN -0.193 nan 8.230 nan 0.000 0.429 342 L N 5.737 126.982 121.223 0.037 0.000 2.295 342 L HA 0.481 4.821 4.340 0.000 0.000 0.281 342 L C -0.223 176.648 176.870 0.001 0.000 1.018 342 L CA -0.426 54.442 54.840 0.046 0.000 0.841 342 L CB 0.979 43.079 42.059 0.068 0.000 1.218 342 L HN 0.591 nan 8.230 nan 0.000 0.424 343 E N 4.499 124.698 120.200 -0.001 0.000 2.146 343 E HA 0.452 4.803 4.350 0.000 0.000 0.282 343 E C -0.805 175.790 176.600 -0.008 0.000 0.989 343 E CA -0.553 55.832 56.400 -0.026 0.000 0.799 343 E CB 1.992 31.681 29.700 -0.019 0.000 1.088 343 E HN 0.467 nan 8.360 nan 0.000 0.397 344 L N 2.419 123.610 121.223 -0.054 0.000 2.350 344 L HA 0.373 4.713 4.340 0.000 0.000 0.275 344 L C 1.052 177.974 176.870 0.088 0.000 1.099 344 L CA -0.551 54.288 54.840 -0.001 0.000 0.808 344 L CB 0.836 42.777 42.059 -0.197 0.000 1.149 344 L HN 0.628 nan 8.230 nan 0.000 0.442 345 G N 0.970 109.862 108.800 0.153 0.000 2.504 345 G HA2 0.176 4.137 3.960 0.000 0.000 0.257 345 G HA3 0.176 4.137 3.960 0.000 0.000 0.257 345 G C 0.403 175.415 174.900 0.187 0.000 1.451 345 G CA -0.218 44.968 45.100 0.143 0.000 1.059 345 G HN 0.680 nan 8.290 nan 0.000 0.550 346 E N -0.338 119.936 120.200 0.123 0.000 2.498 346 E HA 0.253 4.603 4.350 0.000 0.000 0.203 346 E C 1.185 177.823 176.600 0.062 0.000 1.013 346 E CA -0.131 56.324 56.400 0.090 0.000 0.927 346 E CB 0.593 30.333 29.700 0.067 0.000 1.012 346 E HN 0.443 nan 8.360 nan 0.000 0.482 347 A N 1.680 124.549 122.820 0.081 0.000 2.498 347 A HA 0.414 4.734 4.320 0.000 0.000 0.239 347 A C 0.620 178.237 177.584 0.055 0.000 1.068 347 A CA 0.288 52.365 52.037 0.066 0.000 0.766 347 A CB 0.250 19.295 19.000 0.076 0.000 1.003 347 A HN 0.171 nan 8.150 nan 0.000 0.497 348 A N 1.846 124.687 122.820 0.035 0.000 2.425 348 A HA 0.554 4.875 4.320 0.000 0.000 0.242 348 A C 1.561 179.156 177.584 0.018 0.000 1.077 348 A CA 0.774 52.822 52.037 0.019 0.000 0.781 348 A CB -0.744 18.267 19.000 0.018 0.000 1.020 348 A HN 2.902 nan 8.150 nan 0.000 0.494 349 G N -0.107 108.691 108.800 -0.004 0.000 2.583 349 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 349 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 349 G C 0.749 175.594 174.900 -0.092 0.000 1.203 349 G CA 0.667 45.748 45.100 -0.032 0.000 0.987 349 G HN 1.170 nan 8.290 nan 0.000 0.554 350 L N 1.924 123.093 121.223 -0.090 0.000 2.446 350 L HA 0.395 4.735 4.340 0.000 0.000 0.219 350 L C 2.200 179.066 176.870 -0.007 0.000 1.116 350 L CA 0.896 55.645 54.840 -0.153 0.000 0.844 350 L CB -0.308 41.699 42.059 -0.086 0.000 0.970 350 L HN 2.005 nan 8.230 nan 0.000 0.457 351 G N 1.572 110.398 108.800 0.042 0.000 2.256 351 G HA2 -0.271 3.689 3.960 0.000 0.000 0.272 351 G HA3 -0.271 3.689 3.960 0.000 0.000 0.272 351 G C -0.136 174.795 174.900 0.052 0.000 1.076 351 G CA -0.026 45.114 45.100 0.066 0.000 0.882 351 G HN 0.279 nan 8.290 nan 0.000 0.497 352 I N 0.755 121.361 120.570 0.061 0.000 2.509 352 I HA 0.654 4.824 4.170 0.000 0.000 0.293 352 I C 0.503 176.603 176.117 -0.029 0.000 1.020 352 I CA -0.386 60.900 61.300 -0.023 0.000 1.088 352 I CB 2.204 40.153 38.000 -0.084 0.000 1.267 352 I HN 0.401 nan 8.210 nan 0.000 0.430 353 S N 4.491 120.103 115.700 -0.148 0.000 2.697 353 S HA 0.635 5.105 4.470 0.000 0.000 0.289 353 S C -1.043 173.458 174.600 -0.167 0.000 1.149 353 S CA -0.657 57.506 58.200 -0.061 0.000 0.850 353 S CB 2.578 65.814 63.200 0.060 0.000 1.151 353 S HN 0.758 nan 8.310 nan 0.000 0.491 354 H N 0.000 119.004 119.070 -0.109 0.000 2.539 354 H HA 0.000 4.556 4.556 0.000 0.000 0.296 354 H CA 0.000 55.994 56.048 -0.091 0.000 1.023 354 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496