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 1wnd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQHKLLINGE LVSGEGEKQP VYNPATGDVL LEIAEASAEQ VDAAVRAADA DATA SEQUENCE AFAEWGQTTP KVRAECLLKL ADVIEENGQV FAELESRNCG KPLHSAFNDE DATA SEQUENCE IPAIVDVFRF FAGAARCLNG LAAGEYLEGH TSMIRRDPLG VVASIAPWNY DATA SEQUENCE PLMMAAWKLA PALAAGNCVV LKPSEITPLT ALKLAELAKD IFPAGVVNIL DATA SEQUENCE FGRGKTVGDP LTGHPKVRMV SLTGSIATGE HIISHTASSI KRTHMELGGK DATA SEQUENCE APVIVFDDAD IEAVVEGVRT FGYYNAGQDC TAACRIYAQK GIYDTLVEKL DATA SEQUENCE GAAVATLKSG APDDESTELG PLSSLAHLER VGKAVEEAKA TGHIKVITGG DATA SEQUENCE EKRKGNGYYY APTLLAGALQ DDAIVQKEVF GPVVSVTPFD NEEQVVNWAN DATA SEQUENCE DSQYGLASSV WTKDVGRAHR VSARLQYGCT WVNTHFMLVS EMPHGGQKLS DATA SEQUENCE GYGKDMSLYG LEDYTVVRHV MVKH 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 Q N 3.651 123.431 119.800 -0.033 0.000 2.311 2 Q HA 0.114 4.454 4.340 0.000 0.000 0.272 2 Q C 0.097 176.056 176.000 -0.069 0.000 1.012 2 Q CA 0.857 56.601 55.803 -0.099 0.000 0.891 2 Q CB 0.288 28.965 28.738 -0.102 0.000 1.201 2 Q HN 0.574 nan 8.270 nan 0.000 0.391 3 H N -0.291 118.733 119.070 -0.078 0.000 3.182 3 H HA 0.371 4.927 4.556 0.000 0.000 0.254 3 H C -0.595 174.684 175.328 -0.082 0.000 1.197 3 H CA -0.413 55.566 56.048 -0.115 0.000 1.061 3 H CB 0.855 30.545 29.762 -0.119 0.000 1.722 3 H HN 0.266 nan 8.280 nan 0.000 0.662 4 K N 1.836 122.097 120.400 -0.231 0.000 2.110 4 K HA 0.463 4.783 4.320 0.000 0.000 0.263 4 K C -0.038 176.546 176.600 -0.027 0.000 0.975 4 K CA -0.722 55.498 56.287 -0.111 0.000 0.895 4 K CB 2.436 34.832 32.500 -0.172 0.000 1.060 4 K HN 0.042 nan 8.250 nan 0.000 0.448 5 L N 2.390 123.627 121.223 0.022 0.000 2.439 5 L HA 0.363 4.703 4.340 0.000 0.000 0.261 5 L C 0.048 176.928 176.870 0.017 0.000 1.153 5 L CA -0.692 54.173 54.840 0.042 0.000 0.808 5 L CB 0.286 42.387 42.059 0.069 0.000 1.126 5 L HN 0.397 nan 8.230 nan 0.000 0.460 6 L N 3.707 124.940 121.223 0.018 0.000 2.276 6 L HA 0.553 4.893 4.340 0.000 0.000 0.286 6 L C -0.925 175.945 176.870 0.000 0.000 1.024 6 L CA -0.259 54.584 54.840 0.004 0.000 0.826 6 L CB 0.842 42.902 42.059 0.001 0.000 1.211 6 L HN 0.550 nan 8.230 nan 0.000 0.422 7 I N 4.975 125.544 120.570 -0.001 0.000 2.500 7 I HA 0.245 4.415 4.170 0.000 0.000 0.286 7 I C -0.004 176.108 176.117 -0.008 0.000 1.063 7 I CA -0.655 60.642 61.300 -0.005 0.000 1.062 7 I CB 1.662 39.666 38.000 0.005 0.000 1.223 7 I HN 0.637 nan 8.210 nan 0.000 0.435 8 N N 4.971 123.661 118.700 -0.017 0.000 2.725 8 N HA -0.200 4.540 4.740 0.000 0.000 0.251 8 N C 0.825 176.330 175.510 -0.009 0.000 1.031 8 N CA 1.419 54.461 53.050 -0.014 0.000 0.720 8 N CB -0.637 37.847 38.487 -0.005 0.000 0.930 8 N HN 1.144 nan 8.380 nan 0.000 0.543 9 G N -1.519 107.274 108.800 -0.012 0.000 2.162 9 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 9 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 9 G C -0.396 174.502 174.900 -0.004 0.000 0.976 9 G CA 0.716 45.813 45.100 -0.006 0.000 0.655 9 G HN 0.566 nan 8.290 nan 0.000 0.533 10 E N -0.502 119.696 120.200 -0.004 0.000 2.288 10 E HA 0.603 4.953 4.350 0.000 0.000 0.268 10 E C -0.122 176.474 176.600 -0.007 0.000 0.885 10 E CA -0.873 55.524 56.400 -0.005 0.000 0.767 10 E CB 1.817 31.517 29.700 -0.001 0.000 1.220 10 E HN 0.231 nan 8.360 nan 0.000 0.427 11 L N 1.873 123.087 121.223 -0.014 0.000 2.264 11 L HA 0.422 4.762 4.340 0.000 0.000 0.289 11 L C 0.030 176.888 176.870 -0.019 0.000 1.044 11 L CA -0.906 53.919 54.840 -0.024 0.000 0.807 11 L CB 0.921 42.953 42.059 -0.045 0.000 1.192 11 L HN 0.273 nan 8.230 nan 0.000 0.425 12 V N -0.275 119.635 119.914 -0.006 0.000 2.925 12 V HA 0.565 4.685 4.120 0.000 0.000 0.311 12 V C 0.057 176.169 176.094 0.030 0.000 1.104 12 V CA -0.688 61.618 62.300 0.011 0.000 0.954 12 V CB 1.824 33.658 31.823 0.020 0.000 1.022 12 V HN 0.615 nan 8.190 nan 0.000 0.427 13 S N 2.019 117.750 115.700 0.051 0.000 2.572 13 S HA 0.532 5.003 4.470 0.000 0.000 0.279 13 S C 0.764 175.418 174.600 0.090 0.000 1.341 13 S CA 0.333 58.590 58.200 0.095 0.000 1.043 13 S CB 0.998 64.261 63.200 0.105 0.000 0.887 13 S HN 1.519 nan 8.310 nan 0.000 0.516 14 G N 0.931 109.801 108.800 0.117 0.000 2.554 14 G HA2 0.182 4.142 3.960 0.000 0.000 0.238 14 G HA3 0.182 4.142 3.960 0.000 0.000 0.238 14 G C 0.124 175.077 174.900 0.088 0.000 1.259 14 G CA -0.342 44.828 45.100 0.117 0.000 0.843 14 G HN 0.823 nan 8.290 nan 0.000 0.582 15 E N 0.699 120.942 120.200 0.072 0.000 2.498 15 E HA 0.166 4.516 4.350 0.000 0.000 0.203 15 E C 1.519 178.148 176.600 0.048 0.000 1.013 15 E CA -0.086 56.346 56.400 0.053 0.000 0.927 15 E CB 0.791 30.517 29.700 0.044 0.000 1.012 15 E HN 0.537 nan 8.360 nan 0.000 0.482 16 G N 0.828 109.663 108.800 0.057 0.000 2.531 16 G HA2 0.176 4.136 3.960 0.000 0.000 0.281 16 G HA3 0.176 4.136 3.960 0.000 0.000 0.281 16 G C -0.243 174.686 174.900 0.049 0.000 1.382 16 G CA -0.570 44.557 45.100 0.045 0.000 1.045 16 G HN -0.015 nan 8.290 nan 0.000 0.533 17 E N 0.050 120.273 120.200 0.038 0.000 2.383 17 E HA 0.159 4.510 4.350 0.000 0.000 0.264 17 E C -0.189 176.449 176.600 0.064 0.000 1.050 17 E CA 0.064 56.488 56.400 0.039 0.000 0.896 17 E CB 0.977 30.691 29.700 0.024 0.000 0.982 17 E HN 0.200 nan 8.360 nan 0.000 0.424 18 K N 2.132 122.567 120.400 0.058 0.000 2.326 18 K HA 0.095 4.415 4.320 0.000 0.000 0.275 18 K C -0.286 176.366 176.600 0.088 0.000 1.018 18 K CA 0.035 56.366 56.287 0.074 0.000 0.962 18 K CB 0.629 33.147 32.500 0.030 0.000 0.953 18 K HN 0.228 nan 8.250 nan 0.000 0.475 19 Q N 2.612 122.501 119.800 0.148 0.000 2.347 19 Q HA 0.336 4.676 4.340 0.000 0.000 0.271 19 Q C -2.614 173.462 176.000 0.127 0.000 1.064 19 Q CA -2.105 53.795 55.803 0.161 0.000 0.800 19 Q CB 1.999 30.880 28.738 0.238 0.000 1.304 19 Q HN 0.279 nan 8.270 nan 0.000 0.438 20 P HA 0.208 nan 4.420 nan 0.000 0.284 20 P C -0.952 176.302 177.300 -0.077 0.000 1.253 20 P CA -0.298 62.741 63.100 -0.101 0.000 0.800 20 P CB 1.225 32.797 31.700 -0.214 0.000 0.961 21 V N 4.496 124.303 119.914 -0.178 0.000 2.448 21 V HA 0.312 4.432 4.120 0.000 0.000 0.295 21 V C -0.364 175.624 176.094 -0.177 0.000 1.025 21 V CA -0.492 61.774 62.300 -0.057 0.000 0.859 21 V CB 0.814 32.620 31.823 -0.028 0.000 0.988 21 V HN 0.430 nan 8.190 nan 0.000 0.431 22 Y N 2.241 122.567 120.300 0.043 0.000 2.419 22 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 22 Y C 0.641 176.541 175.900 0.000 0.000 1.162 22 Y CA -0.581 57.539 58.100 0.032 0.000 1.174 22 Y CB 1.266 39.778 38.460 0.087 0.000 1.228 22 Y HN 0.651 nan 8.280 nan 0.000 0.473 23 N N 3.845 122.618 118.700 0.121 0.000 2.462 23 N HA 0.204 4.944 4.740 0.000 0.000 0.242 23 N C -2.004 173.452 175.510 -0.091 0.000 1.010 23 N CA -1.930 51.129 53.050 0.015 0.000 0.939 23 N CB 1.030 39.512 38.487 -0.009 0.000 1.127 23 N HN 0.297 nan 8.380 nan 0.000 0.509 24 P HA -0.101 nan 4.420 nan 0.000 0.225 24 P C 0.638 177.619 177.300 -0.532 0.000 1.148 24 P CA 0.707 63.567 63.100 -0.401 0.000 0.779 24 P CB 0.239 31.869 31.700 -0.118 0.000 0.780 25 A N 0.057 122.709 122.820 -0.280 0.000 2.072 25 A HA -0.016 4.304 4.320 0.000 0.000 0.216 25 A C 2.008 179.554 177.584 -0.065 0.000 1.156 25 A CA 1.908 53.850 52.037 -0.157 0.000 0.701 25 A CB -1.112 17.881 19.000 -0.011 0.000 0.816 25 A HN 0.364 nan 8.150 nan 0.000 0.458 26 T N -6.332 108.140 114.554 -0.136 0.000 2.959 26 T HA 0.423 4.773 4.350 0.000 0.000 0.254 26 T C 1.402 176.027 174.700 -0.126 0.000 1.003 26 T CA 1.095 63.147 62.100 -0.080 0.000 0.950 26 T CB 0.302 69.150 68.868 -0.032 0.000 1.090 26 T HN 1.600 nan 8.240 nan 0.000 0.503 27 G N 1.689 110.339 108.800 -0.251 0.000 2.148 27 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 27 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 27 G C -0.450 174.523 174.900 0.121 0.000 0.981 27 G CA 0.167 45.167 45.100 -0.166 0.000 0.670 27 G HN 0.596 nan 8.290 nan 0.000 0.528 28 D N -0.331 120.125 120.400 0.092 0.000 2.229 28 D HA 0.510 5.150 4.640 0.000 0.000 0.249 28 D C 0.739 177.088 176.300 0.082 0.000 1.027 28 D CA -0.406 53.657 54.000 0.105 0.000 0.923 28 D CB 1.838 42.655 40.800 0.028 0.000 1.174 28 D HN 0.070 nan 8.370 nan 0.000 0.443 29 V N 2.560 122.440 119.914 -0.057 0.000 2.508 29 V HA 0.033 4.153 4.120 0.000 0.000 0.281 29 V C 1.609 177.608 176.094 -0.160 0.000 1.041 29 V CA 0.008 62.134 62.300 -0.290 0.000 1.016 29 V CB 0.838 32.463 31.823 -0.330 0.000 0.984 29 V HN 0.448 nan 8.190 nan 0.000 0.478 30 L N 5.228 126.358 121.223 -0.155 0.000 2.127 30 L HA 0.148 4.488 4.340 0.000 0.000 0.203 30 L C 0.100 176.906 176.870 -0.106 0.000 1.080 30 L CA 0.897 55.681 54.840 -0.094 0.000 0.768 30 L CB 0.077 42.099 42.059 -0.062 0.000 0.924 30 L HN 0.656 nan 8.230 nan 0.000 0.444 31 L N -4.519 116.619 121.223 -0.141 0.000 3.133 31 L HA 0.411 4.751 4.340 0.000 0.000 0.280 31 L C -1.317 175.465 176.870 -0.146 0.000 1.009 31 L CA -1.393 53.366 54.840 -0.136 0.000 0.982 31 L CB 1.088 43.075 42.059 -0.119 0.000 1.530 31 L HN -0.147 nan 8.230 nan 0.000 0.394 32 E N 1.046 121.169 120.200 -0.129 0.000 2.166 32 E HA 0.787 5.137 4.350 0.000 0.000 0.275 32 E C -1.049 175.488 176.600 -0.105 0.000 0.941 32 E CA -0.527 55.818 56.400 -0.092 0.000 0.784 32 E CB 2.454 32.111 29.700 -0.072 0.000 1.115 32 E HN 0.524 nan 8.360 nan 0.000 0.399 33 I N 2.008 122.544 120.570 -0.056 0.000 2.465 33 I HA 0.359 4.529 4.170 0.000 0.000 0.291 33 I C -0.056 176.143 176.117 0.136 0.000 1.014 33 I CA -1.018 60.229 61.300 -0.088 0.000 1.093 33 I CB 1.883 39.622 38.000 -0.435 0.000 1.267 33 I HN 0.508 nan 8.210 nan 0.000 0.431 34 A N 6.023 128.907 122.820 0.107 0.000 2.492 34 A HA 0.244 4.564 4.320 0.000 0.000 0.254 34 A C 0.385 178.152 177.584 0.305 0.000 1.091 34 A CA -0.232 51.905 52.037 0.166 0.000 0.768 34 A CB 0.061 19.121 19.000 0.100 0.000 1.028 34 A HN 0.835 nan 8.150 nan 0.000 0.498 35 E N 2.274 122.637 120.200 0.271 0.000 2.342 35 E HA 0.580 4.930 4.350 0.000 0.000 0.257 35 E C 0.198 176.880 176.600 0.137 0.000 1.150 35 E CA -0.374 56.161 56.400 0.225 0.000 0.926 35 E CB 0.853 30.500 29.700 -0.088 0.000 1.074 35 E HN 0.706 nan 8.360 nan 0.000 0.449 36 A N 1.439 124.319 122.820 0.100 0.000 2.462 36 A HA 0.242 4.562 4.320 0.000 0.000 0.243 36 A C 0.407 178.018 177.584 0.045 0.000 1.076 36 A CA 0.041 52.123 52.037 0.075 0.000 0.773 36 A CB 0.055 19.093 19.000 0.063 0.000 1.010 36 A HN 0.680 nan 8.150 nan 0.000 0.493 37 S N 1.489 117.217 115.700 0.046 0.000 2.645 37 S HA 0.517 4.987 4.470 0.000 0.000 0.266 37 S C 1.316 175.938 174.600 0.036 0.000 1.258 37 S CA -0.126 58.096 58.200 0.037 0.000 0.990 37 S CB 1.106 64.329 63.200 0.037 0.000 0.967 37 S HN 1.614 nan 8.310 nan 0.000 0.556 38 A N 0.584 123.425 122.820 0.035 0.000 1.933 38 A HA -0.085 4.235 4.320 0.000 0.000 0.218 38 A C 2.085 179.699 177.584 0.051 0.000 1.175 38 A CA 1.641 53.704 52.037 0.043 0.000 0.628 38 A CB -1.142 17.882 19.000 0.039 0.000 0.814 38 A HN 0.949 nan 8.150 nan 0.000 0.444 39 E N -0.499 119.728 120.200 0.044 0.000 2.110 39 E HA -0.228 4.122 4.350 0.000 0.000 0.193 39 E C 2.255 178.881 176.600 0.044 0.000 0.988 39 E CA 1.338 57.765 56.400 0.045 0.000 0.804 39 E CB -0.180 29.542 29.700 0.037 0.000 0.745 39 E HN 0.743 nan 8.360 nan 0.000 0.458 40 Q N 0.185 120.009 119.800 0.041 0.000 2.119 40 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 40 Q C 2.350 178.370 176.000 0.033 0.000 0.972 40 Q CA 0.959 56.784 55.803 0.037 0.000 0.847 40 Q CB 0.136 28.899 28.738 0.042 0.000 0.903 40 Q HN 0.139 nan 8.270 nan 0.000 0.433 41 V N 1.204 121.142 119.914 0.041 0.000 2.295 41 V HA -0.271 3.849 4.120 0.000 0.000 0.246 41 V C 1.826 177.938 176.094 0.031 0.000 1.049 41 V CA 2.196 64.519 62.300 0.038 0.000 1.024 41 V CB -0.519 31.338 31.823 0.057 0.000 0.648 41 V HN 0.411 nan 8.190 nan 0.000 0.447 42 D N 0.118 120.562 120.400 0.074 0.000 2.144 42 D HA -0.138 4.502 4.640 0.000 0.000 0.199 42 D C 2.080 178.397 176.300 0.028 0.000 0.984 42 D CA 1.416 55.480 54.000 0.107 0.000 0.834 42 D CB -0.142 40.755 40.800 0.161 0.000 0.955 42 D HN 0.375 nan 8.370 nan 0.000 0.465 43 A N 0.335 123.170 122.820 0.025 0.000 1.933 43 A HA 0.070 4.390 4.320 0.000 0.000 0.218 43 A C 2.346 179.918 177.584 -0.019 0.000 1.175 43 A CA 1.915 53.958 52.037 0.010 0.000 0.628 43 A CB -0.970 18.041 19.000 0.018 0.000 0.814 43 A HN 0.332 nan 8.150 nan 0.000 0.444 44 A N -0.467 122.336 122.820 -0.029 0.000 1.877 44 A HA -0.017 4.303 4.320 0.000 0.000 0.216 44 A C 2.222 179.751 177.584 -0.091 0.000 1.186 44 A CA 1.840 53.850 52.037 -0.046 0.000 0.620 44 A CB -0.969 18.011 19.000 -0.033 0.000 0.822 44 A HN 0.398 nan 8.150 nan 0.000 0.443 45 V N 0.040 119.855 119.914 -0.165 0.000 2.343 45 V HA -0.255 3.865 4.120 0.000 0.000 0.247 45 V C 2.633 178.604 176.094 -0.204 0.000 1.051 45 V CA 2.187 64.318 62.300 -0.281 0.000 1.036 45 V CB -0.850 30.555 31.823 -0.696 0.000 0.654 45 V HN 0.506 nan 8.190 nan 0.000 0.451 46 R N 0.101 120.517 120.500 -0.139 0.000 2.096 46 R HA -0.102 4.238 4.340 0.000 0.000 0.235 46 R C 2.456 178.747 176.300 -0.015 0.000 1.127 46 R CA 1.418 57.494 56.100 -0.040 0.000 0.968 46 R CB -0.582 29.725 30.300 0.012 0.000 0.861 46 R HN 0.537 nan 8.270 nan 0.000 0.440 47 A N 1.331 124.137 122.820 -0.023 0.000 1.902 47 A HA -0.125 4.195 4.320 0.000 0.000 0.217 47 A C 2.380 179.961 177.584 -0.005 0.000 1.181 47 A CA 1.719 53.751 52.037 -0.009 0.000 0.623 47 A CB -0.619 18.372 19.000 -0.016 0.000 0.818 47 A HN 0.395 nan 8.150 nan 0.000 0.443 48 A N -0.093 122.709 122.820 -0.030 0.000 1.902 48 A HA -0.192 4.128 4.320 0.000 0.000 0.217 48 A C 1.832 179.441 177.584 0.041 0.000 1.181 48 A CA 2.176 54.201 52.037 -0.021 0.000 0.623 48 A CB -0.716 18.245 19.000 -0.065 0.000 0.818 48 A HN 0.587 nan 8.150 nan 0.000 0.443 49 D N -0.353 120.060 120.400 0.022 0.000 2.117 49 D HA -0.010 4.630 4.640 0.000 0.000 0.197 49 D C 1.947 178.334 176.300 0.146 0.000 0.987 49 D CA 1.571 55.615 54.000 0.073 0.000 0.829 49 D CB -0.169 40.652 40.800 0.034 0.000 0.961 49 D HN 0.329 nan 8.370 nan 0.000 0.460 50 A N 0.162 123.041 122.820 0.097 0.000 1.968 50 A HA 0.192 4.512 4.320 0.000 0.000 0.217 50 A C 2.294 179.948 177.584 0.117 0.000 1.169 50 A CA 1.571 53.667 52.037 0.098 0.000 0.638 50 A CB -0.774 18.264 19.000 0.063 0.000 0.812 50 A HN 0.313 nan 8.150 nan 0.000 0.446 51 A N -1.320 121.571 122.820 0.119 0.000 2.014 51 A HA 0.032 4.352 4.320 0.000 0.000 0.218 51 A C 1.880 179.605 177.584 0.234 0.000 1.163 51 A CA 1.278 53.393 52.037 0.131 0.000 0.652 51 A CB -0.658 18.383 19.000 0.067 0.000 0.808 51 A HN 0.623 nan 8.150 nan 0.000 0.449 52 F N 1.313 121.331 119.950 0.112 0.000 2.216 52 F HA -0.066 4.461 4.527 0.000 0.000 0.300 52 F C 2.381 178.267 175.800 0.142 0.000 1.085 52 F CA 0.618 58.716 58.000 0.164 0.000 1.326 52 F CB -0.498 38.571 39.000 0.114 0.000 1.027 52 F HN 0.267 nan 8.300 nan 0.000 0.497 53 A N 0.180 123.005 122.820 0.009 0.000 1.903 53 A HA -0.276 4.044 4.320 0.000 0.000 0.219 53 A C 2.199 179.702 177.584 -0.135 0.000 1.191 53 A CA 2.357 54.334 52.037 -0.099 0.000 0.638 53 A CB -0.862 18.144 19.000 0.010 0.000 0.823 53 A HN 0.578 nan 8.150 nan 0.000 0.451 54 E N -2.116 118.072 120.200 -0.019 0.000 2.102 54 E HA -0.090 4.260 4.350 0.000 0.000 0.190 54 E C 1.957 178.586 176.600 0.049 0.000 0.971 54 E CA 0.364 56.771 56.400 0.013 0.000 0.821 54 E CB -0.308 29.437 29.700 0.075 0.000 0.777 54 E HN 0.842 nan 8.360 nan 0.000 0.460 55 W N 1.659 122.918 121.300 -0.070 0.000 2.358 55 W HA -0.113 4.547 4.660 0.000 0.000 0.303 55 W C 1.843 178.315 176.519 -0.079 0.000 1.208 55 W CA 1.600 58.935 57.345 -0.017 0.000 1.274 55 W CB -0.137 29.370 29.460 0.078 0.000 1.138 55 W HN 0.081 nan 8.180 nan 0.000 0.515 56 G N 0.146 108.788 108.800 -0.263 0.000 2.535 56 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 56 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 56 G C 1.321 176.004 174.900 -0.362 0.000 1.122 56 G CA 0.532 45.342 45.100 -0.482 0.000 0.769 56 G HN 0.430 nan 8.290 nan 0.000 0.549 57 Q N 0.199 119.820 119.800 -0.298 0.000 2.247 57 Q HA 0.086 4.426 4.340 0.000 0.000 0.211 57 Q C 0.889 176.774 176.000 -0.191 0.000 0.861 57 Q CA -0.032 55.646 55.803 -0.207 0.000 0.949 57 Q CB 0.635 29.280 28.738 -0.155 0.000 1.115 57 Q HN 0.495 nan 8.270 nan 0.000 0.507 58 T N -0.354 114.038 114.554 -0.270 0.000 2.802 58 T HA 0.137 4.487 4.350 0.000 0.000 0.305 58 T C 0.728 175.289 174.700 -0.232 0.000 1.053 58 T CA -0.439 61.506 62.100 -0.259 0.000 1.058 58 T CB 1.011 69.623 68.868 -0.426 0.000 0.988 58 T HN 0.140 nan 8.240 nan 0.000 0.539 59 T N -1.120 113.333 114.554 -0.168 0.000 2.882 59 T HA 0.355 4.705 4.350 0.000 0.000 0.287 59 T C -1.901 172.712 174.700 -0.145 0.000 1.014 59 T CA -1.784 60.239 62.100 -0.128 0.000 1.049 59 T CB 0.596 69.415 68.868 -0.082 0.000 1.001 59 T HN 0.302 nan 8.240 nan 0.000 0.525 60 P HA -0.083 nan 4.420 nan 0.000 0.215 60 P C 1.564 178.828 177.300 -0.060 0.000 1.153 60 P CA 1.059 64.108 63.100 -0.086 0.000 0.853 60 P CB 0.068 31.733 31.700 -0.058 0.000 0.788 61 K N 0.003 120.373 120.400 -0.051 0.000 2.032 61 K HA -0.145 4.175 4.320 0.000 0.000 0.209 61 K C 1.848 178.432 176.600 -0.026 0.000 1.048 61 K CA 1.619 57.886 56.287 -0.032 0.000 0.927 61 K CB -0.735 31.748 32.500 -0.029 0.000 0.712 61 K HN -0.115 nan 8.250 nan 0.000 0.441 62 V N 1.666 121.553 119.914 -0.045 0.000 2.343 62 V HA -0.246 3.874 4.120 0.000 0.000 0.247 62 V C 2.457 178.554 176.094 0.004 0.000 1.051 62 V CA 1.971 64.255 62.300 -0.028 0.000 1.036 62 V CB -0.503 31.293 31.823 -0.045 0.000 0.654 62 V HN 0.379 nan 8.190 nan 0.000 0.451 63 R N 0.018 120.486 120.500 -0.053 0.000 2.075 63 R HA -0.071 4.269 4.340 0.000 0.000 0.232 63 R C 2.460 178.851 176.300 0.152 0.000 1.126 63 R CA 1.356 57.489 56.100 0.054 0.000 0.963 63 R CB -0.645 29.586 30.300 -0.114 0.000 0.858 63 R HN 0.522 nan 8.270 nan 0.000 0.435 64 A N 1.699 124.562 122.820 0.072 0.000 1.908 64 A HA -0.232 4.088 4.320 0.000 0.000 0.218 64 A C 1.942 179.571 177.584 0.075 0.000 1.181 64 A CA 1.604 53.687 52.037 0.077 0.000 0.627 64 A CB -0.380 18.637 19.000 0.028 0.000 0.818 64 A HN 0.348 nan 8.150 nan 0.000 0.445 65 E N -0.955 119.271 120.200 0.044 0.000 2.077 65 E HA -0.173 4.178 4.350 0.000 0.000 0.193 65 E C 2.068 178.663 176.600 -0.008 0.000 0.989 65 E CA 1.258 57.669 56.400 0.017 0.000 0.800 65 E CB -0.380 29.320 29.700 0.001 0.000 0.746 65 E HN 0.695 nan 8.360 nan 0.000 0.452 66 C N 0.643 119.938 119.300 -0.010 0.000 2.429 66 C HA -0.113 4.347 4.460 0.000 0.000 0.277 66 C C 2.571 177.504 174.990 -0.096 0.000 1.262 66 C CA 0.469 59.362 59.018 -0.208 0.000 1.733 66 C CB -0.880 26.659 27.740 -0.335 0.000 2.010 66 C HN 0.400 nan 8.230 nan 0.000 0.483 67 L N 0.102 121.427 121.223 0.171 0.000 2.083 67 L HA -0.144 4.196 4.340 0.000 0.000 0.209 67 L C 2.531 179.498 176.870 0.162 0.000 1.083 67 L CA 1.265 56.275 54.840 0.282 0.000 0.752 67 L CB -0.510 41.774 42.059 0.375 0.000 0.899 67 L HN 0.393 nan 8.230 nan 0.000 0.433 68 L N -0.594 120.690 121.223 0.102 0.000 2.056 68 L HA -0.185 4.155 4.340 0.000 0.000 0.207 68 L C 2.705 179.590 176.870 0.024 0.000 1.078 68 L CA 1.012 55.896 54.840 0.073 0.000 0.749 68 L CB -0.479 41.611 42.059 0.051 0.000 0.901 68 L HN 0.210 nan 8.230 nan 0.000 0.433 69 K N -0.089 120.296 120.400 -0.024 0.000 2.097 69 K HA -0.164 4.156 4.320 0.000 0.000 0.206 69 K C 2.043 178.603 176.600 -0.066 0.000 1.049 69 K CA 1.099 57.353 56.287 -0.055 0.000 0.933 69 K CB -0.530 31.905 32.500 -0.107 0.000 0.717 69 K HN 0.153 nan 8.250 nan 0.000 0.442 70 L N 1.313 122.478 121.223 -0.097 0.000 2.056 70 L HA -0.067 4.273 4.340 0.000 0.000 0.207 70 L C 2.252 179.003 176.870 -0.198 0.000 1.078 70 L CA 1.785 56.527 54.840 -0.162 0.000 0.749 70 L CB -0.833 41.090 42.059 -0.227 0.000 0.901 70 L HN 0.145 nan 8.230 nan 0.000 0.433 71 A N -0.748 122.007 122.820 -0.109 0.000 1.908 71 A HA -0.259 4.061 4.320 0.000 0.000 0.218 71 A C 2.032 179.639 177.584 0.038 0.000 1.181 71 A CA 2.067 54.117 52.037 0.022 0.000 0.627 71 A CB -0.898 18.196 19.000 0.156 0.000 0.818 71 A HN 0.530 nan 8.150 nan 0.000 0.445 72 D N -0.461 119.956 120.400 0.028 0.000 2.117 72 D HA -0.094 4.547 4.640 0.000 0.000 0.197 72 D C 2.079 178.407 176.300 0.047 0.000 0.987 72 D CA 1.406 55.430 54.000 0.039 0.000 0.829 72 D CB -0.359 40.455 40.800 0.024 0.000 0.961 72 D HN 0.225 nan 8.370 nan 0.000 0.460 73 V N 1.074 121.006 119.914 0.030 0.000 2.358 73 V HA -0.191 3.929 4.120 0.000 0.000 0.246 73 V C 2.527 178.701 176.094 0.133 0.000 1.047 73 V CA 0.992 63.327 62.300 0.059 0.000 1.035 73 V CB -0.283 31.562 31.823 0.037 0.000 0.658 73 V HN 0.182 nan 8.190 nan 0.000 0.452 74 I N -0.024 120.619 120.570 0.121 0.000 2.179 74 I HA -0.282 3.888 4.170 0.000 0.000 0.242 74 I C 2.617 178.868 176.117 0.223 0.000 1.088 74 I CA 2.018 63.440 61.300 0.204 0.000 1.357 74 I CB -0.341 37.669 38.000 0.016 0.000 1.051 74 I HN 0.417 nan 8.210 nan 0.000 0.409 75 E N 1.000 121.287 120.200 0.145 0.000 2.051 75 E HA -0.310 4.040 4.350 0.000 0.000 0.192 75 E C 2.127 178.820 176.600 0.156 0.000 0.991 75 E CA 1.564 58.047 56.400 0.139 0.000 0.799 75 E CB -0.039 29.721 29.700 0.101 0.000 0.748 75 E HN 0.440 nan 8.360 nan 0.000 0.449 76 E N 0.087 120.366 120.200 0.130 0.000 2.110 76 E HA -0.186 4.164 4.350 0.000 0.000 0.193 76 E C 0.736 177.413 176.600 0.129 0.000 0.988 76 E CA 1.334 57.801 56.400 0.112 0.000 0.804 76 E CB 0.020 29.766 29.700 0.076 0.000 0.745 76 E HN 0.228 nan 8.360 nan 0.000 0.458 77 N N -0.449 118.352 118.700 0.167 0.000 2.295 77 N HA 0.106 4.846 4.740 0.000 0.000 0.221 77 N C 0.903 176.573 175.510 0.267 0.000 1.129 77 N CA 0.311 53.445 53.050 0.140 0.000 0.836 77 N CB 0.807 39.319 38.487 0.042 0.000 1.040 77 N HN 0.197 nan 8.380 nan 0.000 0.494 78 G N 0.694 109.688 108.800 0.323 0.000 2.476 78 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 78 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 78 G C 1.502 176.681 174.900 0.465 0.000 1.164 78 G CA 0.719 46.076 45.100 0.428 0.000 0.768 78 G HN 0.264 nan 8.290 nan 0.000 0.560 79 Q N -0.040 119.946 119.800 0.310 0.000 2.084 79 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 79 Q C 3.034 179.071 176.000 0.062 0.000 0.978 79 Q CA 1.145 56.984 55.803 0.060 0.000 0.844 79 Q CB -0.533 28.131 28.738 -0.123 0.000 0.898 79 Q HN 0.429 nan 8.270 nan 0.000 0.426 80 V N 0.460 120.395 119.914 0.035 0.000 2.295 80 V HA -0.237 3.883 4.120 0.000 0.000 0.246 80 V C 2.096 178.188 176.094 -0.003 0.000 1.049 80 V CA 1.642 63.910 62.300 -0.053 0.000 1.024 80 V CB -0.732 30.983 31.823 -0.180 0.000 0.648 80 V HN 0.155 nan 8.190 nan 0.000 0.447 81 F N 0.911 120.914 119.950 0.087 0.000 2.095 81 F HA -0.160 4.367 4.527 0.000 0.000 0.298 81 F C 2.456 178.323 175.800 0.111 0.000 1.104 81 F CA 1.396 59.454 58.000 0.097 0.000 1.232 81 F CB -1.134 37.934 39.000 0.114 0.000 0.987 81 F HN 0.088 nan 8.300 nan 0.000 0.475 82 A N -0.273 122.758 122.820 0.352 0.000 1.908 82 A HA -0.217 4.103 4.320 0.000 0.000 0.218 82 A C 2.152 179.833 177.584 0.163 0.000 1.181 82 A CA 1.920 54.121 52.037 0.273 0.000 0.627 82 A CB -0.784 18.436 19.000 0.367 0.000 0.818 82 A HN 0.459 nan 8.150 nan 0.000 0.445 83 E N -0.241 120.022 120.200 0.106 0.000 2.072 83 E HA -0.129 4.221 4.350 0.000 0.000 0.191 83 E C 1.989 178.622 176.600 0.056 0.000 0.985 83 E CA 1.084 57.514 56.400 0.051 0.000 0.801 83 E CB -0.291 29.414 29.700 0.008 0.000 0.750 83 E HN 0.632 nan 8.360 nan 0.000 0.452 84 L N 0.697 121.963 121.223 0.072 0.000 2.017 84 L HA -0.212 4.128 4.340 0.000 0.000 0.208 84 L C 2.569 179.494 176.870 0.092 0.000 1.073 84 L CA 1.204 56.087 54.840 0.072 0.000 0.745 84 L CB -0.272 41.839 42.059 0.087 0.000 0.894 84 L HN 0.093 nan 8.230 nan 0.000 0.432 85 E N -0.374 119.904 120.200 0.130 0.000 2.106 85 E HA -0.204 4.146 4.350 0.000 0.000 0.192 85 E C 2.356 178.999 176.600 0.071 0.000 0.984 85 E CA 1.324 57.792 56.400 0.114 0.000 0.806 85 E CB -0.030 29.752 29.700 0.137 0.000 0.750 85 E HN 0.221 nan 8.360 nan 0.000 0.458 86 S N -0.523 115.215 115.700 0.064 0.000 2.368 86 S HA -0.120 4.350 4.470 0.000 0.000 0.225 86 S C 1.972 176.584 174.600 0.019 0.000 1.030 86 S CA 1.104 59.323 58.200 0.032 0.000 0.999 86 S CB -0.110 63.111 63.200 0.034 0.000 0.844 86 S HN 0.202 nan 8.310 nan 0.000 0.459 87 R N 0.606 121.122 120.500 0.026 0.000 2.090 87 R HA 0.039 4.380 4.340 0.000 0.000 0.228 87 R C 2.146 178.456 176.300 0.016 0.000 1.110 87 R CA 1.286 57.395 56.100 0.014 0.000 0.973 87 R CB -0.377 29.930 30.300 0.012 0.000 0.869 87 R HN 0.377 nan 8.270 nan 0.000 0.440 88 N N -0.005 118.715 118.700 0.034 0.000 2.300 88 N HA -0.072 4.668 4.740 0.000 0.000 0.179 88 N C 1.067 176.604 175.510 0.046 0.000 1.016 88 N CA 0.980 54.058 53.050 0.047 0.000 0.876 88 N CB 0.139 38.666 38.487 0.068 0.000 0.979 88 N HN 0.175 nan 8.380 nan 0.000 0.432 89 C N -1.753 117.566 119.300 0.032 0.000 3.065 89 C HA 0.508 4.968 4.460 0.000 0.000 0.285 89 C C 1.481 176.453 174.990 -0.030 0.000 1.257 89 C CA 0.004 59.033 59.018 0.018 0.000 1.691 89 C CB -0.267 27.487 27.740 0.023 0.000 2.089 89 C HN 0.538 nan 8.230 nan 0.000 0.630 90 G N 2.011 110.787 108.800 -0.040 0.000 2.162 90 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 90 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 90 G C -0.015 174.844 174.900 -0.069 0.000 0.976 90 G CA 0.190 45.247 45.100 -0.073 0.000 0.655 90 G HN 0.650 nan 8.290 nan 0.000 0.533 91 K N 0.421 120.782 120.400 -0.065 0.000 2.350 91 K HA 0.380 4.700 4.320 0.000 0.000 0.279 91 K C -2.740 173.808 176.600 -0.087 0.000 1.027 91 K CA -1.817 54.410 56.287 -0.100 0.000 0.969 91 K CB 0.699 33.135 32.500 -0.108 0.000 0.954 91 K HN 0.017 nan 8.250 nan 0.000 0.474 92 P HA -0.110 nan 4.420 nan 0.000 0.261 92 P C 0.741 177.929 177.300 -0.186 0.000 1.183 92 P CA -0.088 62.911 63.100 -0.168 0.000 0.761 92 P CB 0.293 31.800 31.700 -0.322 0.000 0.785 93 L N 5.742 126.936 121.223 -0.049 0.000 2.042 93 L HA -0.231 4.109 4.340 0.000 0.000 0.210 93 L C 2.214 179.133 176.870 0.081 0.000 1.076 93 L CA 2.221 57.079 54.840 0.031 0.000 0.749 93 L CB -1.405 40.690 42.059 0.061 0.000 0.893 93 L HN 0.560 nan 8.230 nan 0.000 0.432 94 H N -2.959 116.192 119.070 0.136 0.000 2.421 94 H HA -0.011 4.545 4.556 0.000 0.000 0.298 94 H C 1.951 177.408 175.328 0.215 0.000 1.087 94 H CA 1.401 57.560 56.048 0.186 0.000 1.330 94 H CB -0.901 28.945 29.762 0.140 0.000 1.388 94 H HN 0.301 nan 8.280 nan 0.000 0.526 95 S N 0.471 115.990 115.700 -0.302 0.000 2.357 95 S HA 0.008 4.478 4.470 0.000 0.000 0.221 95 S C 2.512 177.189 174.600 0.128 0.000 1.031 95 S CA 0.685 58.880 58.200 -0.008 0.000 0.982 95 S CB -0.499 62.633 63.200 -0.113 0.000 0.853 95 S HN 0.717 nan 8.310 nan 0.000 0.458 96 A N 1.026 123.899 122.820 0.087 0.000 1.908 96 A HA -0.102 4.218 4.320 0.000 0.000 0.218 96 A C 1.922 179.642 177.584 0.227 0.000 1.181 96 A CA 1.523 53.654 52.037 0.157 0.000 0.627 96 A CB -0.797 18.283 19.000 0.133 0.000 0.818 96 A HN 0.485 nan 8.150 nan 0.000 0.445 97 F N 1.072 121.083 119.950 0.101 0.000 2.128 97 F HA -0.060 4.467 4.527 0.000 0.000 0.295 97 F C 1.977 177.853 175.800 0.126 0.000 1.100 97 F CA 1.778 59.848 58.000 0.117 0.000 1.260 97 F CB -0.166 38.902 39.000 0.113 0.000 1.009 97 F HN 0.195 nan 8.300 nan 0.000 0.476 98 N N 0.195 118.945 118.700 0.083 0.000 2.376 98 N HA -0.084 4.656 4.740 0.000 0.000 0.177 98 N C 1.045 176.558 175.510 0.005 0.000 1.024 98 N CA 1.283 54.318 53.050 -0.025 0.000 0.893 98 N CB -0.201 38.374 38.487 0.146 0.000 0.980 98 N HN 0.371 nan 8.380 nan 0.000 0.439 99 D N 0.715 121.170 120.400 0.093 0.000 2.468 99 D HA 0.023 4.663 4.640 0.000 0.000 0.243 99 D C 1.699 178.045 176.300 0.075 0.000 0.994 99 D CA 0.571 54.635 54.000 0.107 0.000 0.932 99 D CB -0.234 40.699 40.800 0.221 0.000 1.078 99 D HN 0.246 nan 8.370 nan 0.000 0.473 100 E N 0.794 121.064 120.200 0.115 0.000 2.028 100 E HA -0.099 4.251 4.350 0.000 0.000 0.191 100 E C 2.167 178.795 176.600 0.046 0.000 0.988 100 E CA 0.516 56.971 56.400 0.092 0.000 0.799 100 E CB 0.094 29.884 29.700 0.151 0.000 0.755 100 E HN 0.126 nan 8.360 nan 0.000 0.447 101 I N 1.209 121.799 120.570 0.035 0.000 2.127 101 I HA -0.188 3.982 4.170 0.000 0.000 0.241 101 I C -0.591 175.528 176.117 0.004 0.000 1.075 101 I CA 1.367 62.680 61.300 0.022 0.000 1.334 101 I CB -2.326 35.687 38.000 0.021 0.000 1.040 101 I HN 0.022 nan 8.210 nan 0.000 0.405 102 P HA -0.089 nan 4.420 nan 0.000 0.216 102 P C 1.655 178.970 177.300 0.026 0.000 1.150 102 P CA 1.897 64.987 63.100 -0.016 0.000 0.837 102 P CB -0.020 31.650 31.700 -0.049 0.000 0.786 103 A N -0.758 122.077 122.820 0.025 0.000 1.930 103 A HA -0.150 4.170 4.320 0.000 0.000 0.217 103 A C 2.188 179.824 177.584 0.086 0.000 1.175 103 A CA 1.310 53.374 52.037 0.044 0.000 0.627 103 A CB -1.575 17.441 19.000 0.027 0.000 0.815 103 A HN 0.108 nan 8.150 nan 0.000 0.443 104 I N -0.500 120.119 120.570 0.082 0.000 2.179 104 I HA -0.208 3.962 4.170 0.000 0.000 0.242 104 I C 2.340 178.594 176.117 0.228 0.000 1.088 104 I CA 1.070 62.442 61.300 0.121 0.000 1.357 104 I CB -0.302 37.741 38.000 0.071 0.000 1.051 104 I HN 0.146 nan 8.210 nan 0.000 0.409 105 V N 0.728 120.758 119.914 0.192 0.000 2.343 105 V HA -0.341 3.779 4.120 0.000 0.000 0.247 105 V C 2.161 178.399 176.094 0.240 0.000 1.051 105 V CA 2.392 64.831 62.300 0.233 0.000 1.036 105 V CB -0.662 31.244 31.823 0.139 0.000 0.654 105 V HN 0.464 nan 8.190 nan 0.000 0.451 106 D N -0.332 120.164 120.400 0.160 0.000 2.178 106 D HA -0.139 4.501 4.640 0.000 0.000 0.201 106 D C 1.993 178.394 176.300 0.168 0.000 0.980 106 D CA 1.036 55.119 54.000 0.139 0.000 0.842 106 D CB -0.014 40.831 40.800 0.074 0.000 0.948 106 D HN 0.211 nan 8.370 nan 0.000 0.472 107 V N -0.171 119.839 119.914 0.160 0.000 2.287 107 V HA -0.235 3.885 4.120 0.000 0.000 0.248 107 V C 2.006 178.236 176.094 0.227 0.000 1.053 107 V CA 1.534 63.929 62.300 0.158 0.000 1.027 107 V CB -0.621 31.269 31.823 0.110 0.000 0.646 107 V HN 0.252 nan 8.190 nan 0.000 0.447 108 F N -0.027 120.090 119.950 0.279 0.000 2.146 108 F HA -0.094 4.433 4.527 0.000 0.000 0.298 108 F C 2.630 178.557 175.800 0.212 0.000 1.096 108 F CA 1.405 59.560 58.000 0.258 0.000 1.275 108 F CB -0.360 38.752 39.000 0.186 0.000 1.008 108 F HN -0.034 nan 8.300 nan 0.000 0.480 109 R N -0.643 120.056 120.500 0.332 0.000 2.075 109 R HA -0.172 4.168 4.340 0.000 0.000 0.232 109 R C 2.199 178.583 176.300 0.141 0.000 1.126 109 R CA 1.623 57.846 56.100 0.205 0.000 0.963 109 R CB -0.884 29.512 30.300 0.160 0.000 0.858 109 R HN 0.283 nan 8.270 nan 0.000 0.435 110 F N 0.870 120.821 119.950 0.001 0.000 2.095 110 F HA -0.176 4.351 4.527 0.000 0.000 0.298 110 F C 1.740 177.434 175.800 -0.177 0.000 1.104 110 F CA 1.432 59.341 58.000 -0.152 0.000 1.232 110 F CB -0.433 38.366 39.000 -0.334 0.000 0.987 110 F HN -0.145 nan 8.300 nan 0.000 0.475 111 F N 0.170 120.034 119.950 -0.142 0.000 2.325 111 F HA -0.018 4.509 4.527 0.000 0.000 0.299 111 F C 2.497 178.201 175.800 -0.160 0.000 1.090 111 F CA 0.729 58.586 58.000 -0.240 0.000 1.392 111 F CB -0.827 38.158 39.000 -0.025 0.000 1.053 111 F HN 0.106 nan 8.300 nan 0.000 0.521 112 A N 0.344 123.229 122.820 0.108 0.000 1.902 112 A HA -0.107 4.213 4.320 0.000 0.000 0.217 112 A C 2.530 180.094 177.584 -0.034 0.000 1.181 112 A CA 1.866 53.953 52.037 0.084 0.000 0.623 112 A CB -1.525 17.542 19.000 0.111 0.000 0.818 112 A HN 0.392 nan 8.150 nan 0.000 0.443 113 G N -0.689 108.030 108.800 -0.135 0.000 2.404 113 G HA2 0.053 4.013 3.960 0.000 0.000 0.215 113 G HA3 0.053 4.013 3.960 0.000 0.000 0.215 113 G C 1.724 176.472 174.900 -0.254 0.000 1.174 113 G CA 1.303 46.294 45.100 -0.182 0.000 0.780 113 G HN 0.818 nan 8.290 nan 0.000 0.537 114 A N 1.100 123.636 122.820 -0.473 0.000 2.019 114 A HA 0.328 4.648 4.320 0.000 0.000 0.219 114 A C 2.727 180.223 177.584 -0.148 0.000 1.164 114 A CA 1.905 53.694 52.037 -0.413 0.000 0.644 114 A CB -0.596 17.976 19.000 -0.713 0.000 0.805 114 A HN 0.776 nan 8.150 nan 0.000 0.449 115 A N 0.057 122.834 122.820 -0.072 0.000 2.076 115 A HA -0.161 4.159 4.320 0.000 0.000 0.220 115 A C 2.054 179.617 177.584 -0.035 0.000 1.160 115 A CA 1.457 53.486 52.037 -0.013 0.000 0.653 115 A CB -0.351 18.660 19.000 0.019 0.000 0.801 115 A HN 0.589 nan 8.150 nan 0.000 0.455 116 R N -1.922 118.545 120.500 -0.055 0.000 2.393 116 R HA 0.187 4.527 4.340 0.000 0.000 0.244 116 R C -0.114 176.157 176.300 -0.049 0.000 0.920 116 R CA 0.217 56.289 56.100 -0.047 0.000 1.076 116 R CB -0.008 30.265 30.300 -0.045 0.000 1.119 116 R HN 0.439 nan 8.270 nan 0.000 0.524 117 C N 1.208 120.472 119.300 -0.060 0.000 2.859 117 C HA 0.367 4.827 4.460 0.000 0.000 0.256 117 C C 0.235 175.199 174.990 -0.044 0.000 1.660 117 C CA -0.863 58.121 59.018 -0.055 0.000 1.755 117 C CB -0.823 26.871 27.740 -0.077 0.000 3.127 117 C HN 0.326 nan 8.230 nan 0.000 0.494 118 L N 2.252 123.457 121.223 -0.029 0.000 2.367 118 L HA 0.213 4.553 4.340 0.000 0.000 0.275 118 L C 0.545 177.408 176.870 -0.011 0.000 1.129 118 L CA 0.588 55.418 54.840 -0.016 0.000 0.839 118 L CB 0.278 42.337 42.059 -0.000 0.000 1.133 118 L HN 0.481 nan 8.230 nan 0.000 0.453 119 N N 1.123 119.817 118.700 -0.010 0.000 2.434 119 N HA 0.588 5.328 4.740 0.000 0.000 0.266 119 N C -0.111 175.404 175.510 0.009 0.000 1.223 119 N CA 0.011 53.060 53.050 -0.002 0.000 0.972 119 N CB 1.835 40.319 38.487 -0.006 0.000 1.207 119 N HN 0.728 nan 8.380 nan 0.000 0.525 120 G N -0.351 108.457 108.800 0.013 0.000 2.634 120 G HA2 0.441 4.401 3.960 0.000 0.000 0.309 120 G HA3 0.441 4.401 3.960 0.000 0.000 0.309 120 G C -1.451 173.459 174.900 0.017 0.000 1.299 120 G CA -0.626 44.483 45.100 0.016 0.000 0.798 120 G HN 0.328 nan 8.290 nan 0.000 0.490 121 L N 0.730 121.961 121.223 0.013 0.000 2.360 121 L HA 0.652 4.992 4.340 0.000 0.000 0.271 121 L C 1.083 177.994 176.870 0.069 0.000 1.057 121 L CA -0.926 53.927 54.840 0.022 0.000 0.803 121 L CB 1.610 43.646 42.059 -0.039 0.000 1.207 121 L HN 0.723 nan 8.230 nan 0.000 0.445 122 A N 1.754 124.640 122.820 0.110 0.000 2.540 122 A HA 0.455 4.775 4.320 0.000 0.000 0.239 122 A C 0.377 178.086 177.584 0.208 0.000 1.061 122 A CA -0.029 52.088 52.037 0.133 0.000 0.758 122 A CB 0.102 19.176 19.000 0.123 0.000 0.991 122 A HN 0.798 nan 8.150 nan 0.000 0.502 123 A N 1.871 124.784 122.820 0.155 0.000 2.371 123 A HA 0.749 5.069 4.320 0.000 0.000 0.257 123 A C 0.797 178.474 177.584 0.155 0.000 1.089 123 A CA 0.481 52.633 52.037 0.191 0.000 0.794 123 A CB 0.330 19.406 19.000 0.126 0.000 1.029 123 A HN 2.505 nan 8.150 nan 0.000 0.488 124 G N 0.274 109.179 108.800 0.175 0.000 2.323 124 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 124 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 124 G C -1.779 173.101 174.900 -0.033 0.000 1.278 124 G CA -0.817 44.270 45.100 -0.022 0.000 0.860 124 G HN 0.584 nan 8.290 nan 0.000 0.504 125 E N 0.426 120.537 120.200 -0.148 0.000 1.993 125 E HA 0.486 4.836 4.350 0.000 0.000 0.271 125 E C -0.397 176.090 176.600 -0.190 0.000 1.008 125 E CA -0.408 55.965 56.400 -0.045 0.000 0.814 125 E CB 0.773 30.491 29.700 0.029 0.000 1.098 125 E HN 0.458 nan 8.360 nan 0.000 0.407 126 Y N 1.481 121.812 120.300 0.052 0.000 2.490 126 Y HA 0.170 4.720 4.550 0.000 0.000 0.285 126 Y C 0.414 176.319 175.900 0.007 0.000 1.117 126 Y CA -0.144 57.968 58.100 0.020 0.000 1.262 126 Y CB 0.578 39.040 38.460 0.003 0.000 1.043 126 Y HN 0.319 nan 8.280 nan 0.000 0.553 127 L N 0.547 121.855 121.223 0.141 0.000 2.362 127 L HA 0.380 4.720 4.340 0.000 0.000 0.275 127 L C -0.474 176.455 176.870 0.097 0.000 0.998 127 L CA -1.084 53.790 54.840 0.057 0.000 0.820 127 L CB 1.384 43.398 42.059 -0.075 0.000 1.270 127 L HN -0.041 nan 8.230 nan 0.000 0.415 128 E N 3.728 123.976 120.200 0.081 0.000 2.529 128 E HA 0.291 4.641 4.350 0.000 0.000 0.259 128 E C 0.890 177.563 176.600 0.122 0.000 0.966 128 E CA 1.127 57.575 56.400 0.080 0.000 0.937 128 E CB 0.213 29.946 29.700 0.055 0.000 0.923 128 E HN 0.985 nan 8.360 nan 0.000 0.468 129 G N 3.365 112.158 108.800 -0.010 0.000 2.148 129 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 129 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 129 G C -0.232 174.192 174.900 -0.792 0.000 0.981 129 G CA -0.029 44.900 45.100 -0.285 0.000 0.670 129 G HN 0.723 nan 8.290 nan 0.000 0.528 130 H N -0.172 118.628 119.070 -0.450 0.000 2.782 130 H HA 0.421 4.977 4.556 0.000 0.000 0.347 130 H C -0.758 174.509 175.328 -0.102 0.000 1.038 130 H CA -0.349 55.498 56.048 -0.336 0.000 1.255 130 H CB 1.831 31.529 29.762 -0.108 0.000 1.623 130 H HN 0.111 nan 8.280 nan 0.000 0.525 131 T N 2.584 117.217 114.554 0.132 0.000 2.771 131 T HA 0.244 4.594 4.350 0.000 0.000 0.291 131 T C 0.349 175.183 174.700 0.225 0.000 0.954 131 T CA -0.257 61.990 62.100 0.245 0.000 1.045 131 T CB 0.824 69.864 68.868 0.286 0.000 0.917 131 T HN 0.401 nan 8.240 nan 0.000 0.484 132 S N 3.661 119.534 115.700 0.289 0.000 2.549 132 S HA 0.787 5.257 4.470 0.000 0.000 0.297 132 S C -0.145 174.619 174.600 0.273 0.000 1.115 132 S CA -0.950 57.447 58.200 0.329 0.000 1.059 132 S CB 0.941 64.421 63.200 0.466 0.000 1.046 132 S HN 0.795 nan 8.310 nan 0.000 0.506 133 M N 1.516 121.257 119.600 0.235 0.000 2.531 133 M HA 0.663 5.143 4.480 0.000 0.000 0.286 133 M C -1.982 174.414 176.300 0.160 0.000 1.232 133 M CA -0.882 54.519 55.300 0.167 0.000 0.877 133 M CB 1.415 34.082 32.600 0.111 0.000 1.726 133 M HN 0.263 nan 8.290 nan 0.000 0.463 134 I N 2.629 123.259 120.570 0.100 0.000 2.406 134 I HA 0.545 4.715 4.170 0.000 0.000 0.290 134 I C -0.388 175.761 176.117 0.053 0.000 0.999 134 I CA -0.419 60.924 61.300 0.071 0.000 1.124 134 I CB 1.786 39.803 38.000 0.028 0.000 1.289 134 I HN 0.863 nan 8.210 nan 0.000 0.441 135 R N 5.610 126.140 120.500 0.050 0.000 2.828 135 R HA 0.693 5.034 4.340 0.000 0.000 0.264 135 R C -0.498 175.823 176.300 0.035 0.000 1.022 135 R CA -0.990 55.132 56.100 0.036 0.000 1.021 135 R CB 1.995 32.314 30.300 0.032 0.000 1.163 135 R HN 0.423 nan 8.270 nan 0.000 0.494 136 R N 1.249 121.767 120.500 0.030 0.000 2.358 136 R HA 0.275 4.615 4.340 0.000 0.000 0.309 136 R C -1.193 175.131 176.300 0.040 0.000 1.026 136 R CA -0.626 55.496 56.100 0.037 0.000 0.909 136 R CB 1.218 31.540 30.300 0.036 0.000 1.153 136 R HN 0.532 nan 8.270 nan 0.000 0.515 137 D N 3.276 123.708 120.400 0.053 0.000 2.268 137 D HA 0.362 5.002 4.640 0.000 0.000 0.249 137 D C -2.215 174.149 176.300 0.105 0.000 1.008 137 D CA -1.780 52.261 54.000 0.067 0.000 0.939 137 D CB 1.709 42.550 40.800 0.070 0.000 1.170 137 D HN 0.126 nan 8.370 nan 0.000 0.468 138 P HA 0.207 nan 4.420 nan 0.000 0.276 138 P C 0.635 178.061 177.300 0.209 0.000 1.252 138 P CA -0.367 62.860 63.100 0.212 0.000 0.802 138 P CB 1.184 33.089 31.700 0.342 0.000 1.035 139 L N -0.457 120.821 121.223 0.092 0.000 2.168 139 L HA 0.268 4.608 4.340 0.000 0.000 0.203 139 L C 1.674 178.382 176.870 -0.270 0.000 1.078 139 L CA 1.515 56.345 54.840 -0.018 0.000 0.780 139 L CB -0.761 41.286 42.059 -0.020 0.000 0.939 139 L HN 0.717 nan 8.230 nan 0.000 0.451 140 G N -0.885 107.544 108.800 -0.619 0.000 2.174 140 G HA2 -0.101 3.860 3.960 0.000 0.000 0.070 140 G HA3 -0.101 3.860 3.960 0.000 0.000 0.070 140 G C -1.053 173.438 174.900 -0.682 0.000 1.120 140 G CA -0.373 43.905 45.100 -1.370 0.000 1.194 140 G HN -0.203 nan 8.290 nan 0.000 0.435 141 V N 1.448 121.124 119.914 -0.396 0.000 2.432 141 V HA 0.572 4.692 4.120 0.000 0.000 0.275 141 V C 0.316 176.348 176.094 -0.104 0.000 1.043 141 V CA -0.470 61.715 62.300 -0.192 0.000 0.925 141 V CB 1.134 32.871 31.823 -0.143 0.000 0.985 141 V HN 0.656 nan 8.190 nan 0.000 0.466 142 V N 4.493 124.372 119.914 -0.059 0.000 2.398 142 V HA 0.695 4.815 4.120 0.000 0.000 0.286 142 V C 0.455 176.547 176.094 -0.003 0.000 1.026 142 V CA -0.548 61.753 62.300 0.001 0.000 0.868 142 V CB 1.665 33.515 31.823 0.046 0.000 0.982 142 V HN 0.970 nan 8.190 nan 0.000 0.443 143 A N 3.968 126.800 122.820 0.021 0.000 2.274 143 A HA 0.762 5.082 4.320 0.000 0.000 0.309 143 A C 0.125 177.737 177.584 0.047 0.000 1.226 143 A CA -0.294 51.757 52.037 0.024 0.000 0.853 143 A CB 0.605 19.626 19.000 0.035 0.000 1.146 143 A HN 0.736 nan 8.150 nan 0.000 0.518 144 S N 2.292 118.014 115.700 0.037 0.000 2.473 144 S HA 0.606 5.076 4.470 0.000 0.000 0.307 144 S C -0.559 174.073 174.600 0.053 0.000 1.094 144 S CA -0.465 57.768 58.200 0.054 0.000 1.070 144 S CB 0.975 64.195 63.200 0.034 0.000 1.019 144 S HN 0.528 nan 8.310 nan 0.000 0.480 145 I N 2.829 123.437 120.570 0.063 0.000 2.382 145 I HA 0.481 4.651 4.170 0.000 0.000 0.285 145 I C 0.301 176.449 176.117 0.053 0.000 1.007 145 I CA -0.663 60.669 61.300 0.054 0.000 1.142 145 I CB 0.736 38.765 38.000 0.049 0.000 1.289 145 I HN 0.677 nan 8.210 nan 0.000 0.453 146 A N 9.491 132.343 122.820 0.053 0.000 2.303 146 A HA 0.908 5.228 4.320 0.000 0.000 0.317 146 A C -2.446 175.154 177.584 0.026 0.000 1.149 146 A CA -1.216 50.846 52.037 0.042 0.000 0.822 146 A CB 0.671 19.701 19.000 0.050 0.000 1.131 146 A HN 0.441 nan 8.150 nan 0.000 0.493 147 P HA 0.220 nan 4.420 nan 0.000 0.284 147 P C 0.537 177.815 177.300 -0.037 0.000 1.292 147 P CA -0.500 62.524 63.100 -0.126 0.000 0.800 147 P CB 0.392 31.935 31.700 -0.262 0.000 1.188 148 W N 0.605 121.931 121.300 0.043 0.000 3.077 148 W HA 0.022 4.682 4.660 0.000 0.000 0.266 148 W C 0.853 177.378 176.519 0.009 0.000 1.300 148 W CA 0.319 57.687 57.345 0.037 0.000 1.586 148 W CB -1.452 28.028 29.460 0.033 0.000 1.103 148 W HN 0.252 nan 8.180 nan 0.000 0.652 149 N N 1.692 120.354 118.700 -0.063 0.000 2.216 149 N HA -0.201 4.539 4.740 0.000 0.000 0.183 149 N C -0.314 174.990 175.510 -0.343 0.000 1.017 149 N CA 1.006 53.999 53.050 -0.095 0.000 0.861 149 N CB -1.124 37.228 38.487 -0.226 0.000 0.986 149 N HN 0.180 nan 8.380 nan 0.000 0.428 150 Y N -0.203 120.085 120.300 -0.020 0.000 2.535 150 Y HA 0.429 4.979 4.550 0.000 0.000 0.351 150 Y C -1.856 173.996 175.900 -0.081 0.000 1.050 150 Y CA -2.028 56.032 58.100 -0.066 0.000 1.168 150 Y CB 1.995 40.345 38.460 -0.184 0.000 1.116 150 Y HN -0.027 nan 8.280 nan 0.000 0.654 151 P HA -0.230 nan 4.420 nan 0.000 0.213 151 P C 1.888 179.213 177.300 0.042 0.000 1.170 151 P CA 1.391 64.540 63.100 0.081 0.000 0.902 151 P CB 0.617 32.388 31.700 0.118 0.000 0.789 152 L N -1.479 119.766 121.223 0.037 0.000 2.027 152 L HA -0.131 4.209 4.340 0.000 0.000 0.206 152 L C 2.449 179.279 176.870 -0.067 0.000 1.074 152 L CA 1.658 56.489 54.840 -0.015 0.000 0.745 152 L CB -0.596 41.431 42.059 -0.054 0.000 0.898 152 L HN 0.015 nan 8.230 nan 0.000 0.433 153 M N -0.934 118.599 119.600 -0.112 0.000 2.080 153 M HA -0.287 4.193 4.480 0.000 0.000 0.260 153 M C 2.239 178.227 176.300 -0.521 0.000 1.068 153 M CA 1.794 56.910 55.300 -0.306 0.000 1.109 153 M CB -0.003 32.353 32.600 -0.407 0.000 1.342 153 M HN 0.196 nan 8.290 nan 0.000 0.405 154 M N 0.240 119.594 119.600 -0.410 0.000 2.175 154 M HA -0.087 4.394 4.480 0.000 0.000 0.264 154 M C 2.447 178.697 176.300 -0.083 0.000 1.063 154 M CA 1.691 56.805 55.300 -0.311 0.000 1.119 154 M CB -1.680 30.827 32.600 -0.154 0.000 1.377 154 M HN 0.505 nan 8.290 nan 0.000 0.415 155 A N 0.328 123.123 122.820 -0.042 0.000 1.883 155 A HA -0.059 4.261 4.320 0.000 0.000 0.217 155 A C 2.441 180.047 177.584 0.037 0.000 1.186 155 A CA 2.288 54.340 52.037 0.023 0.000 0.624 155 A CB -0.937 18.092 19.000 0.049 0.000 0.822 155 A HN 0.475 nan 8.150 nan 0.000 0.444 156 A N -1.478 121.346 122.820 0.007 0.000 1.902 156 A HA -0.133 4.187 4.320 0.000 0.000 0.217 156 A C 1.906 179.443 177.584 -0.079 0.000 1.181 156 A CA 1.506 53.482 52.037 -0.103 0.000 0.623 156 A CB -0.860 18.052 19.000 -0.146 0.000 0.818 156 A HN 0.718 nan 8.150 nan 0.000 0.443 157 W N 0.493 121.694 121.300 -0.165 0.000 2.392 157 W HA -0.039 4.621 4.660 0.000 0.000 0.279 157 W C 2.088 178.518 176.519 -0.148 0.000 1.225 157 W CA 1.174 58.452 57.345 -0.111 0.000 1.233 157 W CB -0.344 29.110 29.460 -0.010 0.000 1.122 157 W HN 0.387 nan 8.180 nan 0.000 0.561 158 K N -0.635 119.823 120.400 0.096 0.000 2.128 158 K HA 0.044 4.364 4.320 0.000 0.000 0.202 158 K C 2.038 178.515 176.600 -0.206 0.000 1.050 158 K CA 0.619 56.890 56.287 -0.025 0.000 0.966 158 K CB -0.552 31.977 32.500 0.047 0.000 0.759 158 K HN 0.128 nan 8.250 nan 0.000 0.454 159 L N 0.922 122.068 121.223 -0.130 0.000 2.027 159 L HA -0.126 4.214 4.340 0.000 0.000 0.206 159 L C 2.642 179.396 176.870 -0.194 0.000 1.074 159 L CA 1.160 55.927 54.840 -0.121 0.000 0.745 159 L CB -0.600 41.506 42.059 0.078 0.000 0.898 159 L HN 0.152 nan 8.230 nan 0.000 0.433 160 A N 0.788 123.445 122.820 -0.271 0.000 1.851 160 A HA -0.149 4.171 4.320 0.000 0.000 0.216 160 A C -0.009 177.243 177.584 -0.553 0.000 1.195 160 A CA 2.114 53.968 52.037 -0.306 0.000 0.622 160 A CB -1.998 16.727 19.000 -0.458 0.000 0.831 160 A HN 0.303 nan 8.150 nan 0.000 0.444 161 P HA -0.101 nan 4.420 nan 0.000 0.216 161 P C 1.616 178.504 177.300 -0.688 0.000 1.153 161 P CA 1.959 64.430 63.100 -1.047 0.000 0.848 161 P CB -0.205 30.878 31.700 -1.027 0.000 0.787 162 A N 0.307 122.576 122.820 -0.918 0.000 1.877 162 A HA -0.132 4.188 4.320 0.000 0.000 0.216 162 A C 2.470 179.935 177.584 -0.200 0.000 1.186 162 A CA 1.420 53.021 52.037 -0.727 0.000 0.620 162 A CB -1.619 16.958 19.000 -0.705 0.000 0.822 162 A HN 0.110 nan 8.150 nan 0.000 0.443 163 L N -0.890 120.261 121.223 -0.119 0.000 2.056 163 L HA -0.173 4.168 4.340 0.000 0.000 0.207 163 L C 3.099 180.114 176.870 0.241 0.000 1.078 163 L CA 1.020 55.957 54.840 0.161 0.000 0.749 163 L CB -0.584 41.523 42.059 0.080 0.000 0.901 163 L HN 0.443 nan 8.230 nan 0.000 0.433 164 A N 0.083 122.952 122.820 0.082 0.000 1.972 164 A HA -0.149 4.171 4.320 0.000 0.000 0.219 164 A C 2.410 180.018 177.584 0.041 0.000 1.169 164 A CA 1.678 53.768 52.037 0.088 0.000 0.635 164 A CB -0.569 18.473 19.000 0.071 0.000 0.810 164 A HN 0.411 nan 8.150 nan 0.000 0.446 165 A N -2.054 120.782 122.820 0.026 0.000 2.167 165 A HA 0.386 4.706 4.320 0.000 0.000 0.214 165 A C 1.807 179.419 177.584 0.048 0.000 1.151 165 A CA 1.369 53.435 52.037 0.048 0.000 0.735 165 A CB -0.745 18.312 19.000 0.095 0.000 0.802 165 A HN 1.897 nan 8.150 nan 0.000 0.467 166 G N -1.003 107.833 108.800 0.061 0.000 2.144 166 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 166 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 166 G C -0.175 174.923 174.900 0.330 0.000 0.988 166 G CA 0.061 45.139 45.100 -0.037 0.000 0.659 166 G HN 0.621 nan 8.290 nan 0.000 0.522 167 N N -0.737 118.197 118.700 0.390 0.000 2.476 167 N HA 0.634 5.374 4.740 0.000 0.000 0.275 167 N C 0.206 175.958 175.510 0.402 0.000 1.190 167 N CA 0.001 53.270 53.050 0.365 0.000 0.977 167 N CB 1.072 39.633 38.487 0.124 0.000 1.200 167 N HN 0.240 nan 8.380 nan 0.000 0.515 168 C N 0.784 120.212 119.300 0.214 0.000 2.366 168 C HA 0.671 5.131 4.460 0.000 0.000 0.345 168 C C 0.044 174.991 174.990 -0.071 0.000 1.209 168 C CA -0.660 58.362 59.018 0.007 0.000 2.050 168 C CB 0.458 28.218 27.740 0.033 0.000 2.359 168 C HN 0.339 nan 8.230 nan 0.000 0.527 169 V N 2.450 122.282 119.914 -0.135 0.000 2.735 169 V HA 0.594 4.714 4.120 0.000 0.000 0.310 169 V C -0.625 175.408 176.094 -0.102 0.000 1.061 169 V CA -0.474 61.756 62.300 -0.116 0.000 0.913 169 V CB 1.954 33.689 31.823 -0.148 0.000 1.005 169 V HN 0.660 nan 8.190 nan 0.000 0.428 170 V N 5.116 124.989 119.914 -0.068 0.000 2.376 170 V HA 0.467 4.587 4.120 0.000 0.000 0.287 170 V C -0.561 175.520 176.094 -0.022 0.000 1.015 170 V CA -0.443 61.828 62.300 -0.049 0.000 0.834 170 V CB 1.466 33.260 31.823 -0.049 0.000 1.001 170 V HN 0.673 nan 8.190 nan 0.000 0.428 171 L N 5.338 126.554 121.223 -0.012 0.000 2.317 171 L HA 0.686 5.026 4.340 0.000 0.000 0.281 171 L C -0.383 176.511 176.870 0.041 0.000 1.024 171 L CA 0.117 54.965 54.840 0.014 0.000 0.810 171 L CB 1.301 43.368 42.059 0.013 0.000 1.240 171 L HN 0.447 nan 8.230 nan 0.000 0.427 172 K N 6.275 126.705 120.400 0.051 0.000 2.450 172 K HA 0.562 4.882 4.320 0.000 0.000 0.257 172 K C -2.777 173.874 176.600 0.085 0.000 0.953 172 K CA -1.948 54.380 56.287 0.068 0.000 0.844 172 K CB 2.018 34.545 32.500 0.045 0.000 1.103 172 K HN 0.397 nan 8.250 nan 0.000 0.429 173 P HA 0.090 nan 4.420 nan 0.000 0.276 173 P C -0.383 177.008 177.300 0.152 0.000 1.261 173 P CA -0.484 62.702 63.100 0.144 0.000 0.800 173 P CB 0.646 32.461 31.700 0.192 0.000 1.066 174 S N 0.344 116.146 115.700 0.170 0.000 2.568 174 S HA -0.011 4.459 4.470 0.000 0.000 0.282 174 S C 1.471 176.200 174.600 0.214 0.000 1.338 174 S CA -0.284 58.030 58.200 0.190 0.000 1.045 174 S CB -0.082 63.290 63.200 0.286 0.000 0.873 174 S HN 0.490 nan 8.310 nan 0.000 0.516 175 E N 4.337 124.617 120.200 0.133 0.000 2.204 175 E HA -0.183 4.167 4.350 0.000 0.000 0.195 175 E C 1.854 178.615 176.600 0.269 0.000 0.990 175 E CA 1.220 57.684 56.400 0.108 0.000 0.821 175 E CB -0.544 29.123 29.700 -0.054 0.000 0.750 175 E HN 0.872 nan 8.360 nan 0.000 0.477 176 I N 1.502 122.197 120.570 0.208 0.000 2.876 176 I HA -0.011 4.159 4.170 0.000 0.000 0.264 176 I C 0.440 176.676 176.117 0.198 0.000 1.204 176 I CA 1.479 62.883 61.300 0.173 0.000 1.485 176 I CB 0.196 38.205 38.000 0.015 0.000 1.103 176 I HN 0.012 nan 8.210 nan 0.000 0.446 177 T N -1.135 113.562 114.554 0.238 0.000 3.504 177 T HA 0.465 4.815 4.350 0.000 0.000 0.286 177 T C -1.958 172.859 174.700 0.195 0.000 1.530 177 T CA -1.168 61.053 62.100 0.202 0.000 1.652 177 T CB 0.672 69.670 68.868 0.218 0.000 0.895 177 T HN 0.178 nan 8.240 nan 0.000 0.674 178 P HA 0.253 nan 4.420 nan 0.000 0.257 178 P C 1.567 178.908 177.300 0.069 0.000 1.241 178 P CA -0.221 62.972 63.100 0.154 0.000 0.816 178 P CB 0.320 32.072 31.700 0.086 0.000 1.150 179 L N 0.546 121.803 121.223 0.057 0.000 2.012 179 L HA -0.153 4.187 4.340 0.000 0.000 0.210 179 L C 2.700 179.633 176.870 0.104 0.000 1.073 179 L CA 2.640 57.507 54.840 0.044 0.000 0.748 179 L CB -1.956 40.126 42.059 0.039 0.000 0.891 179 L HN 0.118 nan 8.230 nan 0.000 0.431 180 T N -2.370 112.284 114.554 0.167 0.000 2.821 180 T HA -0.087 4.263 4.350 0.000 0.000 0.267 180 T C 1.936 176.811 174.700 0.292 0.000 1.046 180 T CA 0.906 63.185 62.100 0.297 0.000 1.139 180 T CB -0.363 68.686 68.868 0.302 0.000 0.871 180 T HN 0.326 nan 8.240 nan 0.000 0.454 181 A N 1.531 124.459 122.820 0.180 0.000 1.969 181 A HA 0.232 4.552 4.320 0.000 0.000 0.218 181 A C 2.420 180.082 177.584 0.131 0.000 1.169 181 A CA 0.978 53.105 52.037 0.151 0.000 0.635 181 A CB -0.738 18.339 19.000 0.128 0.000 0.810 181 A HN 0.544 nan 8.150 nan 0.000 0.445 182 L N -1.088 120.192 121.223 0.095 0.000 2.179 182 L HA -0.097 4.243 4.340 0.000 0.000 0.208 182 L C 2.515 179.408 176.870 0.039 0.000 1.096 182 L CA 1.579 56.444 54.840 0.042 0.000 0.779 182 L CB -0.422 41.627 42.059 -0.017 0.000 0.922 182 L HN 0.355 nan 8.230 nan 0.000 0.443 183 K N 1.163 121.603 120.400 0.067 0.000 2.057 183 K HA -0.201 4.119 4.320 0.000 0.000 0.207 183 K C 1.991 178.654 176.600 0.106 0.000 1.049 183 K CA 1.290 57.581 56.287 0.007 0.000 0.931 183 K CB -0.371 32.055 32.500 -0.123 0.000 0.714 183 K HN 0.067 nan 8.250 nan 0.000 0.440 184 L N 0.429 121.836 121.223 0.306 0.000 2.046 184 L HA -0.015 4.325 4.340 0.000 0.000 0.208 184 L C 2.105 179.064 176.870 0.149 0.000 1.077 184 L CA 2.098 57.136 54.840 0.330 0.000 0.747 184 L CB -0.947 41.268 42.059 0.259 0.000 0.896 184 L HN 0.239 nan 8.230 nan 0.000 0.432 185 A N -0.772 122.106 122.820 0.097 0.000 1.908 185 A HA -0.289 4.031 4.320 0.000 0.000 0.218 185 A C 2.347 179.948 177.584 0.029 0.000 1.181 185 A CA 1.970 54.036 52.037 0.048 0.000 0.627 185 A CB -0.799 18.220 19.000 0.031 0.000 0.818 185 A HN 0.638 nan 8.150 nan 0.000 0.445 186 E N -0.120 120.088 120.200 0.012 0.000 2.051 186 E HA -0.167 4.183 4.350 0.000 0.000 0.192 186 E C 1.976 178.578 176.600 0.003 0.000 0.991 186 E CA 1.280 57.672 56.400 -0.014 0.000 0.799 186 E CB -0.215 29.457 29.700 -0.046 0.000 0.748 186 E HN 0.636 nan 8.360 nan 0.000 0.449 187 L N 0.039 121.278 121.223 0.027 0.000 2.201 187 L HA -0.085 4.255 4.340 0.000 0.000 0.212 187 L C 2.387 179.286 176.870 0.047 0.000 1.105 187 L CA 0.947 55.810 54.840 0.037 0.000 0.775 187 L CB -0.225 41.885 42.059 0.084 0.000 0.913 187 L HN 0.168 nan 8.230 nan 0.000 0.440 188 A N -0.636 122.223 122.820 0.066 0.000 2.267 188 A HA -0.051 4.269 4.320 0.000 0.000 0.213 188 A C 2.226 179.860 177.584 0.083 0.000 1.192 188 A CA 0.157 52.245 52.037 0.085 0.000 0.851 188 A CB -0.161 18.903 19.000 0.107 0.000 0.881 188 A HN 0.245 nan 8.150 nan 0.000 0.494 189 K N 0.547 120.973 120.400 0.044 0.000 2.077 189 K HA -0.244 4.076 4.320 0.000 0.000 0.213 189 K C 0.139 176.757 176.600 0.029 0.000 1.051 189 K CA 2.108 58.412 56.287 0.028 0.000 0.929 189 K CB -0.150 32.355 32.500 0.007 0.000 0.715 189 K HN 0.376 nan 8.250 nan 0.000 0.451 190 D N -0.332 120.076 120.400 0.014 0.000 2.402 190 D HA 0.112 4.752 4.640 0.000 0.000 0.216 190 D C 1.443 177.720 176.300 -0.038 0.000 1.128 190 D CA 0.087 54.084 54.000 -0.005 0.000 0.833 190 D CB 0.333 41.125 40.800 -0.013 0.000 0.971 190 D HN 0.321 nan 8.370 nan 0.000 0.503 191 I N -0.471 120.072 120.570 -0.046 0.000 2.480 191 I HA -0.044 4.126 4.170 0.000 0.000 0.251 191 I C 0.419 176.276 176.117 -0.434 0.000 1.124 191 I CA 0.738 61.898 61.300 -0.234 0.000 1.444 191 I CB 0.211 38.039 38.000 -0.286 0.000 1.098 191 I HN -0.194 nan 8.210 nan 0.000 0.428 192 F N 0.687 120.575 119.950 -0.104 0.000 2.483 192 F HA 0.445 4.972 4.527 0.000 0.000 0.329 192 F C -2.074 173.628 175.800 -0.164 0.000 1.064 192 F CA -2.862 55.023 58.000 -0.192 0.000 0.986 192 F CB -0.258 38.518 39.000 -0.373 0.000 1.218 192 F HN -0.323 nan 8.300 nan 0.000 0.484 193 P HA 0.104 nan 4.420 nan 0.000 0.268 193 P C -0.934 176.353 177.300 -0.022 0.000 1.208 193 P CA -0.341 62.767 63.100 0.014 0.000 0.777 193 P CB 0.311 32.049 31.700 0.063 0.000 0.875 194 A N 2.269 125.087 122.820 -0.005 0.000 2.566 194 A HA 0.377 4.697 4.320 0.000 0.000 0.245 194 A C 1.564 179.129 177.584 -0.031 0.000 1.056 194 A CA 0.861 52.889 52.037 -0.014 0.000 0.757 194 A CB -1.490 17.510 19.000 0.000 0.000 0.979 194 A HN 0.907 nan 8.150 nan 0.000 0.508 195 G N 1.170 109.938 108.800 -0.053 0.000 2.217 195 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 195 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 195 G C 0.909 175.737 174.900 -0.120 0.000 0.990 195 G CA 0.513 45.576 45.100 -0.061 0.000 0.627 195 G HN 1.222 nan 8.290 nan 0.000 0.522 196 V N -0.285 119.504 119.914 -0.209 0.000 2.453 196 V HA 0.209 4.329 4.120 0.000 0.000 0.247 196 V C 1.505 177.353 176.094 -0.409 0.000 1.048 196 V CA 1.933 63.983 62.300 -0.417 0.000 1.049 196 V CB 0.551 31.880 31.823 -0.823 0.000 0.672 196 V HN 0.839 nan 8.190 nan 0.000 0.457 197 V N 1.433 121.153 119.914 -0.324 0.000 2.531 197 V HA 0.549 4.669 4.120 0.000 0.000 0.301 197 V C -1.226 174.779 176.094 -0.148 0.000 1.034 197 V CA -0.631 61.501 62.300 -0.281 0.000 0.865 197 V CB 1.865 33.469 31.823 -0.365 0.000 0.995 197 V HN 0.472 nan 8.190 nan 0.000 0.424 198 N N 6.758 125.393 118.700 -0.108 0.000 2.238 198 N HA 0.618 5.358 4.740 0.000 0.000 0.302 198 N C -1.396 174.096 175.510 -0.030 0.000 1.072 198 N CA -0.411 52.605 53.050 -0.058 0.000 0.792 198 N CB 2.780 41.236 38.487 -0.052 0.000 1.425 198 N HN 0.563 nan 8.380 nan 0.000 0.478 199 I N 2.435 123.005 120.570 -0.000 0.000 2.447 199 I HA 0.399 4.570 4.170 0.000 0.000 0.287 199 I C -0.330 175.824 176.117 0.061 0.000 1.023 199 I CA -0.516 60.803 61.300 0.032 0.000 1.083 199 I CB 1.735 39.759 38.000 0.041 0.000 1.245 199 I HN 0.228 nan 8.210 nan 0.000 0.434 200 L N 5.166 126.438 121.223 0.082 0.000 2.299 200 L HA 0.670 5.010 4.340 0.000 0.000 0.268 200 L C -1.042 175.952 176.870 0.207 0.000 1.012 200 L CA -0.953 53.956 54.840 0.114 0.000 0.816 200 L CB 2.057 44.158 42.059 0.070 0.000 1.355 200 L HN 0.465 nan 8.230 nan 0.000 0.457 201 F N -0.396 119.578 119.950 0.040 0.000 2.608 201 F HA 0.757 5.284 4.527 0.000 0.000 0.309 201 F C -0.354 175.473 175.800 0.045 0.000 1.103 201 F CA 0.066 58.094 58.000 0.048 0.000 0.954 201 F CB 2.131 41.163 39.000 0.053 0.000 1.267 201 F HN 0.540 nan 8.300 nan 0.000 0.444 202 G N 3.830 112.071 108.800 -0.932 0.000 2.356 202 G HA2 0.244 4.204 3.960 0.000 0.000 0.300 202 G HA3 0.244 4.204 3.960 0.000 0.000 0.300 202 G C -1.862 172.774 174.900 -0.440 0.000 1.331 202 G CA -1.370 43.257 45.100 -0.789 0.000 0.905 202 G HN 0.825 nan 8.290 nan 0.000 0.587 203 R N -0.504 119.825 120.500 -0.285 0.000 2.637 203 R HA 0.461 4.801 4.340 0.000 0.000 0.269 203 R C 1.895 178.138 176.300 -0.095 0.000 1.089 203 R CA 0.319 56.328 56.100 -0.152 0.000 1.177 203 R CB 0.591 30.826 30.300 -0.110 0.000 1.091 203 R HN 0.763 nan 8.270 nan 0.000 0.540 204 G N 1.286 110.049 108.800 -0.062 0.000 2.476 204 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 204 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 204 G C 0.962 175.830 174.900 -0.053 0.000 1.164 204 G CA 0.763 45.837 45.100 -0.044 0.000 0.768 204 G HN 0.459 nan 8.290 nan 0.000 0.560 205 K N 0.071 120.429 120.400 -0.069 0.000 2.103 205 K HA -0.049 4.271 4.320 0.000 0.000 0.204 205 K C 2.827 179.403 176.600 -0.039 0.000 1.052 205 K CA 1.607 57.853 56.287 -0.067 0.000 0.945 205 K CB -0.218 32.238 32.500 -0.074 0.000 0.722 205 K HN 0.527 nan 8.250 nan 0.000 0.443 206 T N -2.393 112.136 114.554 -0.043 0.000 3.051 206 T HA 0.068 4.418 4.350 0.000 0.000 0.255 206 T C 1.859 176.547 174.700 -0.019 0.000 1.085 206 T CA 0.290 62.373 62.100 -0.029 0.000 1.109 206 T CB 0.240 69.084 68.868 -0.041 0.000 0.921 206 T HN -0.100 nan 8.240 nan 0.000 0.488 207 V N 0.404 120.299 119.914 -0.032 0.000 3.058 207 V HA 0.394 4.514 4.120 0.000 0.000 0.233 207 V C 2.835 178.933 176.094 0.007 0.000 1.255 207 V CA 0.619 62.908 62.300 -0.018 0.000 1.267 207 V CB -0.552 31.236 31.823 -0.059 0.000 1.049 207 V HN 0.488 nan 8.190 nan 0.000 0.486 208 G N 0.244 109.042 108.800 -0.004 0.000 2.421 208 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 208 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 208 G C 1.122 176.048 174.900 0.044 0.000 1.171 208 G CA 1.259 46.371 45.100 0.019 0.000 0.775 208 G HN 0.460 nan 8.290 nan 0.000 0.543 209 D N 1.222 121.634 120.400 0.020 0.000 2.097 209 D HA -0.054 4.586 4.640 0.000 0.000 0.195 209 D C 0.127 176.549 176.300 0.204 0.000 0.989 209 D CA 1.027 55.034 54.000 0.011 0.000 0.827 209 D CB -1.293 39.441 40.800 -0.110 0.000 0.966 209 D HN 0.234 nan 8.370 nan 0.000 0.456 210 P HA -0.091 nan 4.420 nan 0.000 0.220 210 P C 1.651 179.052 177.300 0.168 0.000 1.148 210 P CA 0.626 63.818 63.100 0.153 0.000 0.803 210 P CB 0.064 31.826 31.700 0.104 0.000 0.782 211 L N 0.066 121.368 121.223 0.132 0.000 2.023 211 L HA -0.071 4.269 4.340 0.000 0.000 0.205 211 L C 2.101 179.049 176.870 0.131 0.000 1.073 211 L CA 2.642 57.549 54.840 0.113 0.000 0.745 211 L CB -1.942 40.155 42.059 0.064 0.000 0.900 211 L HN 0.016 nan 8.230 nan 0.000 0.435 212 T N -3.524 111.115 114.554 0.142 0.000 2.962 212 T HA 0.004 4.354 4.350 0.000 0.000 0.270 212 T C 1.674 176.462 174.700 0.148 0.000 1.088 212 T CA 0.721 62.907 62.100 0.144 0.000 1.127 212 T CB -0.986 67.975 68.868 0.155 0.000 0.883 212 T HN 0.415 nan 8.240 nan 0.000 0.493 213 G N 0.024 108.928 108.800 0.174 0.000 3.042 213 G HA2 0.052 4.013 3.960 0.000 0.000 0.212 213 G HA3 0.052 4.013 3.960 0.000 0.000 0.212 213 G C 0.342 175.243 174.900 0.001 0.000 1.166 213 G CA -0.456 44.628 45.100 -0.026 0.000 0.767 213 G HN 0.586 nan 8.290 nan 0.000 0.546 214 H N 1.866 120.935 119.070 -0.000 0.000 2.886 214 H HA 0.088 4.644 4.556 0.000 0.000 0.329 214 H C -1.114 174.202 175.328 -0.022 0.000 1.044 214 H CA -1.356 54.688 56.048 -0.005 0.000 1.456 214 H CB 2.008 31.775 29.762 0.007 0.000 1.464 214 H HN 0.005 nan 8.280 nan 0.000 0.573 215 P HA -0.166 nan 4.420 nan 0.000 0.217 215 P C 0.672 178.047 177.300 0.124 0.000 1.148 215 P CA 1.526 64.615 63.100 -0.018 0.000 0.828 215 P CB 0.334 31.970 31.700 -0.107 0.000 0.783 216 K N -0.767 119.854 120.400 0.369 0.000 2.426 216 K HA 0.112 4.432 4.320 0.000 0.000 0.193 216 K C 0.418 177.055 176.600 0.062 0.000 1.028 216 K CA -0.056 56.337 56.287 0.176 0.000 1.047 216 K CB 0.157 32.747 32.500 0.149 0.000 0.821 216 K HN 0.004 nan 8.250 nan 0.000 0.513 217 V N 2.345 122.312 119.914 0.088 0.000 2.508 217 V HA 0.030 4.150 4.120 0.000 0.000 0.281 217 V C 1.082 177.178 176.094 0.002 0.000 1.041 217 V CA 0.114 62.425 62.300 0.018 0.000 1.016 217 V CB 1.171 33.020 31.823 0.044 0.000 0.984 217 V HN 0.214 nan 8.190 nan 0.000 0.478 218 R N 3.269 123.751 120.500 -0.030 0.000 2.254 218 R HA 0.378 4.718 4.340 0.000 0.000 0.193 218 R C 0.195 176.489 176.300 -0.011 0.000 0.929 218 R CA 0.396 56.478 56.100 -0.030 0.000 1.038 218 R CB 0.214 30.474 30.300 -0.065 0.000 1.009 218 R HN 0.685 nan 8.270 nan 0.000 0.512 219 M N 0.130 119.732 119.600 0.003 0.000 2.421 219 M HA 0.360 4.840 4.480 0.000 0.000 0.287 219 M C -1.769 174.560 176.300 0.048 0.000 1.183 219 M CA -0.625 54.689 55.300 0.023 0.000 0.916 219 M CB 2.643 35.256 32.600 0.021 0.000 1.701 219 M HN -0.296 nan 8.290 nan 0.000 0.470 220 V N 2.490 122.440 119.914 0.061 0.000 2.487 220 V HA 0.560 4.680 4.120 0.000 0.000 0.298 220 V C -0.729 175.428 176.094 0.105 0.000 1.028 220 V CA -0.546 61.800 62.300 0.076 0.000 0.860 220 V CB 1.882 33.745 31.823 0.067 0.000 0.991 220 V HN 0.844 nan 8.190 nan 0.000 0.427 221 S N 5.308 121.084 115.700 0.127 0.000 2.456 221 S HA 0.787 5.257 4.470 0.000 0.000 0.316 221 S C -1.085 173.602 174.600 0.145 0.000 1.089 221 S CA -0.456 57.854 58.200 0.184 0.000 1.101 221 S CB 0.917 64.253 63.200 0.226 0.000 0.995 221 S HN 0.632 nan 8.310 nan 0.000 0.468 222 L N 4.913 126.209 121.223 0.122 0.000 2.385 222 L HA 0.737 5.077 4.340 0.000 0.000 0.273 222 L C -0.769 176.132 176.870 0.051 0.000 0.990 222 L CA 0.128 55.007 54.840 0.066 0.000 0.821 222 L CB 2.274 44.347 42.059 0.024 0.000 1.279 222 L HN 0.580 nan 8.230 nan 0.000 0.412 223 T N 4.188 118.768 114.554 0.042 0.000 2.786 223 T HA 0.898 5.248 4.350 0.000 0.000 0.283 223 T C -0.059 174.609 174.700 -0.054 0.000 0.992 223 T CA 0.021 62.130 62.100 0.016 0.000 0.954 223 T CB 1.279 70.181 68.868 0.056 0.000 0.934 223 T HN 1.064 nan 8.240 nan 0.000 0.440 224 G N 1.756 110.500 108.800 -0.094 0.000 2.364 224 G HA2 0.519 4.479 3.960 0.000 0.000 0.286 224 G HA3 0.519 4.479 3.960 0.000 0.000 0.286 224 G C -0.647 174.157 174.900 -0.160 0.000 1.241 224 G CA -0.363 44.647 45.100 -0.150 0.000 0.887 224 G HN 0.842 nan 8.290 nan 0.000 0.484 225 S N -0.839 114.776 115.700 -0.141 0.000 2.632 225 S HA 0.480 4.950 4.470 0.000 0.000 0.267 225 S C 1.431 175.996 174.600 -0.059 0.000 1.276 225 S CA -0.268 57.863 58.200 -0.115 0.000 0.998 225 S CB 1.250 64.395 63.200 -0.092 0.000 0.953 225 S HN 0.547 nan 8.310 nan 0.000 0.547 226 I N 1.282 121.832 120.570 -0.034 0.000 2.286 226 I HA -0.169 4.001 4.170 0.000 0.000 0.248 226 I C 2.817 178.925 176.117 -0.015 0.000 1.115 226 I CA 1.543 62.828 61.300 -0.025 0.000 1.392 226 I CB -0.798 37.189 38.000 -0.022 0.000 1.065 226 I HN 0.879 nan 8.210 nan 0.000 0.418 227 A N 0.151 122.966 122.820 -0.009 0.000 1.902 227 A HA -0.205 4.115 4.320 0.000 0.000 0.217 227 A C 2.381 179.980 177.584 0.025 0.000 1.181 227 A CA 2.429 54.468 52.037 0.005 0.000 0.623 227 A CB -1.032 17.966 19.000 -0.004 0.000 0.818 227 A HN 0.372 nan 8.150 nan 0.000 0.443 228 T N -0.352 114.210 114.554 0.012 0.000 2.821 228 T HA -0.004 4.346 4.350 0.000 0.000 0.267 228 T C 1.972 176.706 174.700 0.056 0.000 1.046 228 T CA 1.317 63.443 62.100 0.043 0.000 1.139 228 T CB -0.574 68.302 68.868 0.013 0.000 0.871 228 T HN 0.587 nan 8.240 nan 0.000 0.454 229 G N 1.453 110.258 108.800 0.009 0.000 2.446 229 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 229 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 229 G C 1.442 176.352 174.900 0.016 0.000 1.168 229 G CA 0.802 45.896 45.100 -0.009 0.000 0.771 229 G HN 0.518 nan 8.290 nan 0.000 0.551 230 E N -0.584 119.634 120.200 0.029 0.000 2.051 230 E HA -0.172 4.178 4.350 0.000 0.000 0.192 230 E C 2.169 178.810 176.600 0.067 0.000 0.991 230 E CA 0.911 57.336 56.400 0.041 0.000 0.799 230 E CB -0.368 29.354 29.700 0.038 0.000 0.748 230 E HN 0.628 nan 8.360 nan 0.000 0.449 231 H N 0.975 120.047 119.070 0.003 0.000 2.319 231 H HA -0.134 4.422 4.556 0.000 0.000 0.299 231 H C 2.080 177.431 175.328 0.039 0.000 1.092 231 H CA 1.295 57.347 56.048 0.007 0.000 1.302 231 H CB 0.156 29.902 29.762 -0.027 0.000 1.373 231 H HN 0.077 nan 8.280 nan 0.000 0.497 232 I N 1.329 121.823 120.570 -0.126 0.000 2.163 232 I HA -0.271 3.899 4.170 0.000 0.000 0.243 232 I C 2.842 178.919 176.117 -0.066 0.000 1.085 232 I CA 0.955 62.176 61.300 -0.133 0.000 1.347 232 I CB -1.047 36.947 38.000 -0.010 0.000 1.044 232 I HN 0.329 nan 8.210 nan 0.000 0.408 233 I N 0.365 120.923 120.570 -0.021 0.000 2.163 233 I HA -0.303 3.867 4.170 0.000 0.000 0.243 233 I C 2.634 178.743 176.117 -0.014 0.000 1.085 233 I CA 1.335 62.640 61.300 0.008 0.000 1.347 233 I CB -0.359 37.665 38.000 0.039 0.000 1.044 233 I HN 0.128 nan 8.210 nan 0.000 0.408 234 S N -0.699 114.986 115.700 -0.025 0.000 2.382 234 S HA -0.256 4.214 4.470 0.000 0.000 0.228 234 S C 2.006 176.591 174.600 -0.025 0.000 1.027 234 S CA 1.330 59.521 58.200 -0.014 0.000 0.991 234 S CB -0.412 62.800 63.200 0.019 0.000 0.823 234 S HN 0.484 nan 8.310 nan 0.000 0.469 235 H N 1.360 120.289 119.070 -0.235 0.000 2.423 235 H HA -0.035 4.521 4.556 0.000 0.000 0.297 235 H C 2.130 177.388 175.328 -0.117 0.000 1.075 235 H CA 1.891 57.802 56.048 -0.229 0.000 1.342 235 H CB -0.158 29.344 29.762 -0.434 0.000 1.395 235 H HN 0.469 nan 8.280 nan 0.000 0.530 236 T N -3.288 111.219 114.554 -0.078 0.000 3.069 236 T HA 0.387 4.737 4.350 0.000 0.000 0.252 236 T C 2.023 176.682 174.700 -0.068 0.000 1.053 236 T CA 0.260 62.304 62.100 -0.093 0.000 0.964 236 T CB -0.058 68.791 68.868 -0.032 0.000 1.005 236 T HN 0.336 nan 8.240 nan 0.000 0.532 237 A N 2.767 125.553 122.820 -0.057 0.000 1.892 237 A HA -0.108 4.212 4.320 0.000 0.000 0.218 237 A C 2.694 180.249 177.584 -0.048 0.000 1.188 237 A CA 2.289 54.301 52.037 -0.041 0.000 0.631 237 A CB -1.342 17.640 19.000 -0.030 0.000 0.822 237 A HN 0.790 nan 8.150 nan 0.000 0.447 238 S N 0.067 115.728 115.700 -0.064 0.000 2.440 238 S HA -0.116 4.354 4.470 0.000 0.000 0.238 238 S C 1.511 176.078 174.600 -0.055 0.000 1.010 238 S CA 1.729 59.894 58.200 -0.060 0.000 0.972 238 S CB -0.606 62.550 63.200 -0.073 0.000 0.774 238 S HN 1.098 nan 8.310 nan 0.000 0.501 239 S N 0.682 116.347 115.700 -0.059 0.000 2.663 239 S HA 0.397 4.867 4.470 0.000 0.000 0.243 239 S C 0.577 175.157 174.600 -0.033 0.000 1.009 239 S CA -0.274 57.900 58.200 -0.045 0.000 0.988 239 S CB -0.544 62.628 63.200 -0.047 0.000 0.896 239 S HN 0.477 nan 8.310 nan 0.000 0.502 240 I N 0.282 120.833 120.570 -0.032 0.000 6.450 240 I HA -0.251 3.920 4.170 0.000 0.000 0.126 240 I C 0.111 176.216 176.117 -0.019 0.000 1.777 240 I CA 0.805 62.090 61.300 -0.026 0.000 2.236 240 I CB -2.719 35.266 38.000 -0.025 0.000 3.397 240 I HN 0.530 nan 8.210 nan 0.000 0.226 241 K N 1.441 121.831 120.400 -0.016 0.000 2.414 241 K HA 0.257 4.577 4.320 0.000 0.000 0.272 241 K C 0.874 177.477 176.600 0.005 0.000 0.993 241 K CA -0.449 55.835 56.287 -0.005 0.000 0.964 241 K CB 0.739 33.240 32.500 0.001 0.000 0.925 241 K HN 0.223 nan 8.250 nan 0.000 0.487 242 R N 0.965 121.469 120.500 0.006 0.000 2.594 242 R HA 0.070 4.410 4.340 0.000 0.000 0.272 242 R C 0.121 176.453 176.300 0.053 0.000 1.074 242 R CA 0.294 56.404 56.100 0.015 0.000 1.105 242 R CB 0.680 30.978 30.300 -0.004 0.000 1.008 242 R HN 0.721 nan 8.270 nan 0.000 0.472 243 T N -0.794 113.827 114.554 0.111 0.000 2.906 243 T HA 0.372 4.722 4.350 0.000 0.000 0.295 243 T C -1.149 173.711 174.700 0.267 0.000 1.075 243 T CA -0.917 61.285 62.100 0.170 0.000 1.005 243 T CB 1.800 70.781 68.868 0.188 0.000 1.136 243 T HN 0.761 nan 8.240 nan 0.000 0.498 244 H N 0.626 119.716 119.070 0.034 0.000 3.018 244 H HA 0.673 5.229 4.556 0.000 0.000 0.334 244 H C -1.486 173.768 175.328 -0.123 0.000 0.983 244 H CA -0.646 55.383 56.048 -0.033 0.000 1.363 244 H CB 1.308 31.010 29.762 -0.099 0.000 1.668 244 H HN 0.703 nan 8.280 nan 0.000 0.513 245 M N 3.716 123.027 119.600 -0.481 0.000 2.326 245 M HA 0.250 4.730 4.480 0.000 0.000 0.292 245 M C -1.451 174.622 176.300 -0.378 0.000 1.081 245 M CA -0.772 54.278 55.300 -0.415 0.000 0.919 245 M CB 2.247 34.509 32.600 -0.564 0.000 1.634 245 M HN 0.520 nan 8.290 nan 0.000 0.451 246 E N 4.625 124.721 120.200 -0.174 0.000 2.235 246 E HA 0.352 4.702 4.350 0.000 0.000 0.252 246 E C -1.176 175.388 176.600 -0.061 0.000 0.886 246 E CA -0.155 56.191 56.400 -0.091 0.000 0.767 246 E CB 0.883 30.613 29.700 0.050 0.000 1.205 246 E HN 0.786 nan 8.360 nan 0.000 0.421 247 L N 3.007 124.189 121.223 -0.067 0.000 2.910 247 L HA 0.528 4.868 4.340 0.000 0.000 0.252 247 L C 0.791 177.663 176.870 0.005 0.000 1.195 247 L CA 0.021 54.831 54.840 -0.050 0.000 1.003 247 L CB 0.309 42.328 42.059 -0.066 0.000 1.328 247 L HN 0.672 nan 8.230 nan 0.000 0.540 248 G N -0.643 108.182 108.800 0.042 0.000 2.406 248 G HA2 0.293 4.253 3.960 0.000 0.000 0.680 248 G HA3 0.293 4.253 3.960 0.000 0.000 0.680 248 G C -0.801 174.200 174.900 0.168 0.000 1.338 248 G CA -0.519 44.624 45.100 0.073 0.000 0.941 248 G HN 0.301 nan 8.290 nan 0.000 0.633 249 G N -0.989 107.833 108.800 0.037 0.000 2.684 249 G HA2 0.809 4.769 3.960 0.000 0.000 0.290 249 G HA3 0.809 4.769 3.960 0.000 0.000 0.290 249 G C -0.993 173.707 174.900 -0.334 0.000 1.425 249 G CA -0.050 45.045 45.100 -0.008 0.000 0.822 249 G HN 1.244 nan 8.290 nan 0.000 0.482 250 K N 0.051 120.319 120.400 -0.219 0.000 3.200 250 K HA 0.575 4.896 4.320 0.000 0.000 0.179 250 K C 0.057 176.705 176.600 0.080 0.000 1.153 250 K CA -0.157 56.015 56.287 -0.191 0.000 0.836 250 K CB 0.447 32.687 32.500 -0.433 0.000 1.051 250 K HN 0.904 nan 8.250 nan 0.000 0.594 251 A N 3.131 126.045 122.820 0.157 0.000 2.537 251 A HA 0.274 4.594 4.320 0.000 0.000 0.260 251 A C -2.187 175.490 177.584 0.155 0.000 1.082 251 A CA -0.581 51.580 52.037 0.207 0.000 0.765 251 A CB -0.506 18.744 19.000 0.417 0.000 1.019 251 A HN 0.385 nan 8.150 nan 0.000 0.507 252 P HA 0.307 nan 4.420 nan 0.000 0.276 252 P C -0.743 176.686 177.300 0.215 0.000 1.230 252 P CA -0.134 63.065 63.100 0.165 0.000 0.776 252 P CB 1.135 32.930 31.700 0.158 0.000 0.888 253 V N 5.375 125.437 119.914 0.247 0.000 2.349 253 V HA 0.325 4.445 4.120 0.000 0.000 0.284 253 V C 0.309 176.587 176.094 0.307 0.000 1.014 253 V CA -0.400 62.080 62.300 0.300 0.000 0.826 253 V CB 0.869 32.780 31.823 0.146 0.000 1.009 253 V HN 0.402 nan 8.190 nan 0.000 0.431 254 I N 5.397 126.172 120.570 0.343 0.000 2.312 254 I HA 0.402 4.572 4.170 0.000 0.000 0.290 254 I C -0.466 175.836 176.117 0.308 0.000 1.008 254 I CA -0.579 60.856 61.300 0.225 0.000 1.226 254 I CB 1.627 39.653 38.000 0.044 0.000 1.371 254 I HN 0.256 nan 8.210 nan 0.000 0.468 255 V N 7.377 127.453 119.914 0.270 0.000 2.350 255 V HA 0.354 4.474 4.120 0.000 0.000 0.285 255 V C -0.077 176.150 176.094 0.220 0.000 1.014 255 V CA -0.492 61.975 62.300 0.279 0.000 0.831 255 V CB 0.886 32.787 31.823 0.130 0.000 1.000 255 V HN 0.393 nan 8.190 nan 0.000 0.433 256 F N 1.902 122.070 119.950 0.362 0.000 2.378 256 F HA 0.314 4.841 4.527 0.000 0.000 0.319 256 F C 1.634 177.522 175.800 0.147 0.000 1.155 256 F CA -0.257 57.912 58.000 0.281 0.000 1.157 256 F CB 0.689 39.846 39.000 0.261 0.000 1.252 256 F HN 0.453 nan 8.300 nan 0.000 0.550 257 D N 0.251 120.823 120.400 0.287 0.000 2.263 257 D HA -0.142 4.498 4.640 0.000 0.000 0.208 257 D C 1.216 177.611 176.300 0.159 0.000 0.971 257 D CA 1.227 55.318 54.000 0.151 0.000 0.867 257 D CB -0.339 40.521 40.800 0.100 0.000 0.929 257 D HN 0.509 nan 8.370 nan 0.000 0.492 258 D N -0.300 120.223 120.400 0.206 0.000 2.358 258 D HA 0.161 4.801 4.640 0.000 0.000 0.224 258 D C 0.403 176.811 176.300 0.180 0.000 1.123 258 D CA -0.313 53.780 54.000 0.155 0.000 0.833 258 D CB -0.332 40.538 40.800 0.116 0.000 0.946 258 D HN -0.031 nan 8.370 nan 0.000 0.505 259 A N 0.311 123.268 122.820 0.228 0.000 2.332 259 A HA 0.262 4.582 4.320 0.000 0.000 0.258 259 A C 0.180 177.880 177.584 0.194 0.000 1.087 259 A CA -0.496 51.699 52.037 0.263 0.000 0.802 259 A CB 0.347 19.552 19.000 0.342 0.000 1.042 259 A HN 0.116 nan 8.150 nan 0.000 0.489 260 D N 1.651 122.182 120.400 0.219 0.000 2.383 260 D HA 0.094 4.734 4.640 0.000 0.000 0.245 260 D C 1.087 177.461 176.300 0.123 0.000 1.263 260 D CA -0.358 53.739 54.000 0.162 0.000 0.936 260 D CB 0.045 40.957 40.800 0.186 0.000 1.053 260 D HN 0.268 nan 8.370 nan 0.000 0.507 261 I N 3.188 123.797 120.570 0.063 0.000 2.226 261 I HA -0.212 3.958 4.170 0.000 0.000 0.245 261 I C 2.106 178.204 176.117 -0.032 0.000 1.100 261 I CA 0.990 62.290 61.300 0.000 0.000 1.374 261 I CB -0.860 37.136 38.000 -0.007 0.000 1.057 261 I HN 0.563 nan 8.210 nan 0.000 0.413 262 E N 1.012 121.210 120.200 -0.002 0.000 2.110 262 E HA -0.184 4.166 4.350 0.000 0.000 0.193 262 E C 2.279 178.872 176.600 -0.011 0.000 0.988 262 E CA 1.369 57.760 56.400 -0.015 0.000 0.804 262 E CB 0.065 29.766 29.700 0.003 0.000 0.745 262 E HN 0.433 nan 8.360 nan 0.000 0.458 263 A N 0.250 123.100 122.820 0.049 0.000 1.930 263 A HA -0.094 4.226 4.320 0.000 0.000 0.217 263 A C 2.373 179.946 177.584 -0.019 0.000 1.175 263 A CA 1.225 53.332 52.037 0.118 0.000 0.627 263 A CB -0.529 18.647 19.000 0.293 0.000 0.815 263 A HN 0.214 nan 8.150 nan 0.000 0.443 264 V N -0.320 119.462 119.914 -0.220 0.000 2.287 264 V HA -0.244 3.876 4.120 0.000 0.000 0.248 264 V C 2.569 178.395 176.094 -0.446 0.000 1.053 264 V CA 2.067 63.946 62.300 -0.701 0.000 1.027 264 V CB -0.860 30.599 31.823 -0.606 0.000 0.646 264 V HN 0.367 nan 8.190 nan 0.000 0.447 265 V N -0.223 119.536 119.914 -0.258 0.000 2.261 265 V HA -0.298 3.822 4.120 0.000 0.000 0.246 265 V C 2.461 178.433 176.094 -0.202 0.000 1.047 265 V CA 2.397 64.575 62.300 -0.203 0.000 1.015 265 V CB -0.570 31.170 31.823 -0.139 0.000 0.642 265 V HN 0.635 nan 8.190 nan 0.000 0.446 266 E N -0.003 120.098 120.200 -0.165 0.000 2.110 266 E HA -0.181 4.169 4.350 0.000 0.000 0.193 266 E C 2.234 178.658 176.600 -0.294 0.000 0.988 266 E CA 1.324 57.626 56.400 -0.165 0.000 0.804 266 E CB -0.414 29.234 29.700 -0.087 0.000 0.745 266 E HN 0.601 nan 8.360 nan 0.000 0.458 267 G N 0.307 108.919 108.800 -0.314 0.000 2.453 267 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 267 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 267 G C 1.631 175.962 174.900 -0.947 0.000 1.201 267 G CA 0.927 45.650 45.100 -0.627 0.000 0.784 267 G HN 0.232 nan 8.290 nan 0.000 0.545 268 V N 0.880 120.516 119.914 -0.464 0.000 2.490 268 V HA -0.123 3.997 4.120 0.000 0.000 0.250 268 V C 2.749 178.738 176.094 -0.174 0.000 1.061 268 V CA 1.883 64.002 62.300 -0.300 0.000 1.064 268 V CB -0.467 31.224 31.823 -0.220 0.000 0.670 268 V HN 0.408 nan 8.190 nan 0.000 0.461 269 R N -0.268 120.123 120.500 -0.181 0.000 2.127 269 R HA -0.185 4.155 4.340 0.000 0.000 0.238 269 R C 2.204 178.471 176.300 -0.054 0.000 1.134 269 R CA 2.141 58.192 56.100 -0.081 0.000 0.975 269 R CB -0.242 29.965 30.300 -0.155 0.000 0.865 269 R HN 0.519 nan 8.270 nan 0.000 0.447 270 T N 0.001 114.375 114.554 -0.301 0.000 2.866 270 T HA 0.010 4.360 4.350 0.000 0.000 0.250 270 T C 1.179 175.715 174.700 -0.274 0.000 1.033 270 T CA 1.028 62.965 62.100 -0.272 0.000 1.145 270 T CB -0.128 68.472 68.868 -0.447 0.000 0.866 270 T HN 0.146 nan 8.240 nan 0.000 0.434 271 F N 1.381 121.100 119.950 -0.385 0.000 2.407 271 F HA 0.273 4.800 4.527 0.000 0.000 0.299 271 F C 2.455 177.887 175.800 -0.614 0.000 1.097 271 F CA -0.062 57.416 58.000 -0.871 0.000 1.422 271 F CB -1.206 37.342 39.000 -0.754 0.000 1.067 271 F HN 0.217 nan 8.300 nan 0.000 0.539 272 G N -2.175 106.458 108.800 -0.279 0.000 2.777 272 G HA2 -0.100 3.860 3.960 0.000 0.000 0.211 272 G HA3 -0.100 3.860 3.960 0.000 0.000 0.211 272 G C 0.817 175.270 174.900 -0.746 0.000 1.149 272 G CA 0.356 45.140 45.100 -0.527 0.000 0.785 272 G HN 0.417 nan 8.290 nan 0.000 0.536 273 Y N -2.412 117.858 120.300 -0.049 0.000 2.540 273 Y HA 0.347 4.897 4.550 0.000 0.000 0.257 273 Y C 0.455 176.393 175.900 0.064 0.000 1.090 273 Y CA -1.679 56.424 58.100 0.004 0.000 1.242 273 Y CB 0.081 38.531 38.460 -0.015 0.000 1.325 273 Y HN 0.082 nan 8.280 nan 0.000 0.544 274 Y N 2.549 122.889 120.300 0.068 0.000 2.702 274 Y HA -0.016 4.535 4.550 0.000 0.000 0.336 274 Y C 1.227 177.221 175.900 0.157 0.000 1.235 274 Y CA 0.310 58.492 58.100 0.137 0.000 1.492 274 Y CB 0.260 38.841 38.460 0.203 0.000 1.308 274 Y HN 0.325 nan 8.280 nan 0.000 0.589 275 N N 3.144 121.648 118.700 -0.326 0.000 2.714 275 N HA -0.283 4.457 4.740 0.000 0.000 0.250 275 N C 0.117 175.575 175.510 -0.088 0.000 1.117 275 N CA 1.282 54.199 53.050 -0.221 0.000 0.719 275 N CB -1.337 37.079 38.487 -0.118 0.000 1.081 275 N HN 1.240 nan 8.380 nan 0.000 0.557 276 A N -2.175 120.633 122.820 -0.020 0.000 2.832 276 A HA 0.058 4.378 4.320 0.000 0.000 0.280 276 A C 2.152 179.740 177.584 0.007 0.000 1.464 276 A CA 1.790 53.850 52.037 0.038 0.000 0.804 276 A CB -1.949 17.068 19.000 0.028 0.000 1.020 276 A HN 2.117 nan 8.150 nan 0.000 0.563 277 G N -2.356 106.433 108.800 -0.018 0.000 2.162 277 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 277 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 277 G C 0.094 174.815 174.900 -0.298 0.000 0.976 277 G CA 0.890 45.927 45.100 -0.105 0.000 0.655 277 G HN 1.432 nan 8.290 nan 0.000 0.533 278 Q N 0.928 120.495 119.800 -0.387 0.000 3.181 278 Q HA 0.383 4.723 4.340 0.000 0.000 0.293 278 Q C -0.614 174.884 176.000 -0.837 0.000 1.406 278 Q CA -0.019 55.140 55.803 -1.072 0.000 1.026 278 Q CB 0.455 28.954 28.738 -0.399 0.000 1.630 278 Q HN 0.419 nan 8.270 nan 0.000 0.553 279 D N -0.330 119.734 120.400 -0.560 0.000 2.990 279 D HA 0.110 4.750 4.640 0.000 0.000 0.227 279 D C 0.088 176.588 176.300 0.334 0.000 1.249 279 D CA -0.627 53.474 54.000 0.167 0.000 0.891 279 D CB 1.809 42.888 40.800 0.465 0.000 1.647 279 D HN 0.267 nan 8.370 nan 0.000 0.530 280 C N 1.543 121.129 119.300 0.477 0.000 2.437 280 C HA -0.040 4.420 4.460 0.000 0.000 0.283 280 C C 2.093 177.309 174.990 0.377 0.000 1.424 280 C CA 1.346 60.629 59.018 0.442 0.000 1.782 280 C CB -1.242 26.711 27.740 0.354 0.000 1.833 280 C HN 0.705 nan 8.230 nan 0.000 0.532 281 T N -1.840 112.966 114.554 0.419 0.000 3.134 281 T HA 0.470 4.820 4.350 0.000 0.000 0.260 281 T C 0.546 175.653 174.700 0.679 0.000 1.027 281 T CA 0.377 62.782 62.100 0.509 0.000 0.913 281 T CB -0.137 69.025 68.868 0.490 0.000 1.046 281 T HN 0.389 nan 8.240 nan 0.000 0.553 282 A N 1.263 124.400 122.820 0.527 0.000 2.561 282 A HA 0.575 4.895 4.320 0.000 0.000 0.234 282 A C 1.095 178.808 177.584 0.215 0.000 1.055 282 A CA 0.051 52.304 52.037 0.361 0.000 0.756 282 A CB -0.402 18.679 19.000 0.135 0.000 0.986 282 A HN 0.893 nan 8.150 nan 0.000 0.505 283 A N 2.079 124.863 122.820 -0.060 0.000 3.026 283 A HA 0.335 4.655 4.320 0.000 0.000 0.272 283 A C 1.160 178.636 177.584 -0.180 0.000 1.782 283 A CA 0.248 52.106 52.037 -0.298 0.000 1.451 283 A CB -1.513 17.173 19.000 -0.522 0.000 1.081 283 A HN 1.663 nan 8.150 nan 0.000 0.611 284 C N -0.419 118.832 119.300 -0.082 0.000 2.865 284 C HA 0.438 4.898 4.460 0.000 0.000 0.280 284 C C 0.988 175.920 174.990 -0.095 0.000 1.255 284 C CA -0.286 58.666 59.018 -0.110 0.000 1.705 284 C CB -0.981 26.718 27.740 -0.069 0.000 2.080 284 C HN 0.695 nan 8.230 nan 0.000 0.591 285 R N 1.614 122.071 120.500 -0.072 0.000 2.352 285 R HA 0.651 4.991 4.340 0.000 0.000 0.304 285 R C -1.223 174.981 176.300 -0.161 0.000 1.104 285 R CA -0.524 55.498 56.100 -0.131 0.000 0.991 285 R CB 0.118 30.362 30.300 -0.095 0.000 1.140 285 R HN 0.519 nan 8.270 nan 0.000 0.540 286 I N 4.487 124.955 120.570 -0.170 0.000 2.331 286 I HA 0.229 4.399 4.170 0.000 0.000 0.292 286 I C -0.684 175.375 176.117 -0.098 0.000 0.998 286 I CA -0.818 60.432 61.300 -0.083 0.000 1.267 286 I CB 1.056 39.024 38.000 -0.055 0.000 1.386 286 I HN 0.527 nan 8.210 nan 0.000 0.476 287 Y N 4.792 125.188 120.300 0.159 0.000 2.334 287 Y HA 0.596 5.147 4.550 0.000 0.000 0.336 287 Y C 0.309 176.458 175.900 0.416 0.000 0.960 287 Y CA -0.706 57.565 58.100 0.286 0.000 1.164 287 Y CB 1.746 40.301 38.460 0.160 0.000 1.155 287 Y HN 0.604 nan 8.280 nan 0.000 0.478 288 A N 4.066 127.226 122.820 0.567 0.000 2.318 288 A HA 0.414 4.734 4.320 0.000 0.000 0.317 288 A C -0.575 176.986 177.584 -0.038 0.000 1.159 288 A CA -0.852 51.383 52.037 0.330 0.000 0.799 288 A CB 0.938 20.095 19.000 0.262 0.000 1.194 288 A HN 0.784 nan 8.150 nan 0.000 0.479 289 Q N 1.757 121.214 119.800 -0.572 0.000 2.349 289 Q HA 0.030 4.370 4.340 0.000 0.000 0.287 289 Q C 1.302 177.066 176.000 -0.393 0.000 1.044 289 Q CA 0.553 55.671 55.803 -1.142 0.000 0.918 289 Q CB 0.667 28.854 28.738 -0.917 0.000 1.242 289 Q HN 0.790 nan 8.270 nan 0.000 0.405 290 K N 2.559 122.746 120.400 -0.355 0.000 2.173 290 K HA -0.227 4.093 4.320 0.000 0.000 0.207 290 K C 1.442 178.019 176.600 -0.038 0.000 1.046 290 K CA 1.635 57.837 56.287 -0.141 0.000 0.929 290 K CB -0.508 31.914 32.500 -0.131 0.000 0.720 290 K HN 0.737 nan 8.250 nan 0.000 0.453 291 G N 1.970 110.736 108.800 -0.058 0.000 2.422 291 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 291 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 291 G C 1.473 176.386 174.900 0.022 0.000 1.146 291 G CA 1.114 46.210 45.100 -0.007 0.000 0.769 291 G HN 0.522 nan 8.290 nan 0.000 0.547 292 I N -3.344 117.240 120.570 0.023 0.000 4.082 292 I HA 0.411 4.581 4.170 0.000 0.000 0.337 292 I C 1.826 177.966 176.117 0.039 0.000 1.352 292 I CA -1.410 59.907 61.300 0.029 0.000 1.097 292 I CB -0.353 37.662 38.000 0.025 0.000 1.048 292 I HN 0.060 nan 8.210 nan 0.000 0.393 293 Y N 2.606 122.875 120.300 -0.051 0.000 2.053 293 Y HA -0.309 4.241 4.550 0.000 0.000 0.277 293 Y C 2.054 177.941 175.900 -0.021 0.000 1.159 293 Y CA 2.292 60.371 58.100 -0.035 0.000 1.125 293 Y CB -0.238 38.202 38.460 -0.033 0.000 0.969 293 Y HN 0.241 nan 8.280 nan 0.000 0.492 294 D N -0.983 119.418 120.400 0.002 0.000 2.144 294 D HA -0.153 4.487 4.640 0.000 0.000 0.199 294 D C 1.978 178.205 176.300 -0.122 0.000 0.984 294 D CA 2.009 55.952 54.000 -0.095 0.000 0.834 294 D CB -0.192 40.640 40.800 0.053 0.000 0.955 294 D HN 0.433 nan 8.370 nan 0.000 0.465 295 T N 1.757 116.269 114.554 -0.070 0.000 2.746 295 T HA -0.149 4.202 4.350 0.000 0.000 0.267 295 T C 1.983 176.621 174.700 -0.103 0.000 1.039 295 T CA 0.498 62.558 62.100 -0.066 0.000 1.142 295 T CB -0.290 68.558 68.868 -0.034 0.000 0.866 295 T HN 0.036 nan 8.240 nan 0.000 0.444 296 L N 1.408 122.553 121.223 -0.131 0.000 2.017 296 L HA -0.004 4.337 4.340 0.000 0.000 0.208 296 L C 2.429 179.184 176.870 -0.191 0.000 1.073 296 L CA 1.475 56.225 54.840 -0.150 0.000 0.745 296 L CB -0.840 41.132 42.059 -0.145 0.000 0.894 296 L HN 0.061 nan 8.230 nan 0.000 0.432 297 V N 0.039 119.783 119.914 -0.284 0.000 2.287 297 V HA -0.310 3.810 4.120 0.000 0.000 0.248 297 V C 2.564 178.558 176.094 -0.167 0.000 1.053 297 V CA 2.193 64.328 62.300 -0.274 0.000 1.027 297 V CB -0.653 30.915 31.823 -0.424 0.000 0.646 297 V HN 0.525 nan 8.190 nan 0.000 0.447 298 E N -0.158 119.957 120.200 -0.141 0.000 2.051 298 E HA -0.234 4.116 4.350 0.000 0.000 0.192 298 E C 2.335 178.882 176.600 -0.088 0.000 0.991 298 E CA 1.289 57.631 56.400 -0.096 0.000 0.799 298 E CB -0.174 29.481 29.700 -0.075 0.000 0.748 298 E HN 0.566 nan 8.360 nan 0.000 0.449 299 K N 0.400 120.746 120.400 -0.092 0.000 2.097 299 K HA -0.137 4.183 4.320 0.000 0.000 0.205 299 K C 2.194 178.737 176.600 -0.095 0.000 1.050 299 K CA 0.680 56.917 56.287 -0.084 0.000 0.938 299 K CB -0.121 32.331 32.500 -0.080 0.000 0.718 299 K HN 0.033 nan 8.250 nan 0.000 0.442 300 L N 0.842 122.000 121.223 -0.108 0.000 2.109 300 L HA -0.002 4.338 4.340 0.000 0.000 0.207 300 L C 2.086 178.898 176.870 -0.097 0.000 1.086 300 L CA 1.742 56.519 54.840 -0.106 0.000 0.760 300 L CB -0.933 41.060 42.059 -0.110 0.000 0.910 300 L HN 0.158 nan 8.230 nan 0.000 0.437 301 G N -0.841 107.905 108.800 -0.092 0.000 2.446 301 G HA2 -0.284 3.677 3.960 0.000 0.000 0.217 301 G HA3 -0.284 3.677 3.960 0.000 0.000 0.217 301 G C 1.599 176.444 174.900 -0.091 0.000 1.168 301 G CA 0.845 45.895 45.100 -0.083 0.000 0.771 301 G HN 0.612 nan 8.290 nan 0.000 0.551 302 A N 0.962 123.731 122.820 -0.086 0.000 1.933 302 A HA 0.318 4.638 4.320 0.000 0.000 0.218 302 A C 2.771 180.298 177.584 -0.096 0.000 1.175 302 A CA 2.186 54.174 52.037 -0.082 0.000 0.628 302 A CB -0.633 18.325 19.000 -0.070 0.000 0.814 302 A HN 0.755 nan 8.150 nan 0.000 0.444 303 A N -0.775 121.981 122.820 -0.106 0.000 1.929 303 A HA 0.092 4.412 4.320 0.000 0.000 0.216 303 A C 2.166 179.652 177.584 -0.164 0.000 1.176 303 A CA 1.524 53.489 52.037 -0.120 0.000 0.628 303 A CB -0.725 18.205 19.000 -0.118 0.000 0.816 303 A HN 0.341 nan 8.150 nan 0.000 0.444 304 V N -0.093 119.702 119.914 -0.199 0.000 2.515 304 V HA -0.186 3.934 4.120 0.000 0.000 0.250 304 V C 2.944 178.874 176.094 -0.274 0.000 1.058 304 V CA 1.630 63.731 62.300 -0.332 0.000 1.064 304 V CB -0.940 30.665 31.823 -0.363 0.000 0.675 304 V HN 0.585 nan 8.190 nan 0.000 0.461 305 A N 0.532 123.245 122.820 -0.178 0.000 2.125 305 A HA -0.178 4.142 4.320 0.000 0.000 0.219 305 A C 2.301 179.810 177.584 -0.126 0.000 1.156 305 A CA 2.018 53.971 52.037 -0.139 0.000 0.671 305 A CB -0.681 18.257 19.000 -0.103 0.000 0.794 305 A HN 0.642 nan 8.150 nan 0.000 0.459 306 T N -2.372 112.106 114.554 -0.126 0.000 3.129 306 T HA 0.347 4.697 4.350 0.000 0.000 0.251 306 T C 0.501 175.141 174.700 -0.101 0.000 1.117 306 T CA -0.302 61.738 62.100 -0.100 0.000 1.034 306 T CB -0.597 68.221 68.868 -0.084 0.000 0.968 306 T HN 0.224 nan 8.240 nan 0.000 0.526 307 L N 2.110 123.251 121.223 -0.137 0.000 2.559 307 L HA 0.175 4.515 4.340 0.000 0.000 0.274 307 L C 0.562 177.388 176.870 -0.073 0.000 1.205 307 L CA -0.015 54.756 54.840 -0.116 0.000 0.907 307 L CB 0.362 42.312 42.059 -0.181 0.000 1.153 307 L HN 0.212 nan 8.230 nan 0.000 0.490 308 K N 2.715 123.092 120.400 -0.038 0.000 2.234 308 K HA 0.293 4.613 4.320 0.000 0.000 0.277 308 K C -0.533 176.065 176.600 -0.003 0.000 1.038 308 K CA -0.316 55.955 56.287 -0.027 0.000 0.888 308 K CB 1.066 33.556 32.500 -0.016 0.000 1.091 308 K HN 0.486 nan 8.250 nan 0.000 0.467 309 S N 1.732 117.415 115.700 -0.029 0.000 2.525 309 S HA 0.822 5.292 4.470 0.000 0.000 0.290 309 S C -0.426 174.116 174.600 -0.096 0.000 1.152 309 S CA -0.205 57.980 58.200 -0.024 0.000 1.072 309 S CB 1.598 64.755 63.200 -0.073 0.000 1.027 309 S HN 0.922 nan 8.310 nan 0.000 0.500 310 G N 0.871 109.634 108.800 -0.062 0.000 2.348 310 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 310 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 310 G C -1.201 173.715 174.900 0.026 0.000 1.258 310 G CA -0.207 44.843 45.100 -0.083 0.000 0.868 310 G HN 0.918 nan 8.290 nan 0.000 0.488 311 A N 0.418 123.252 122.820 0.024 0.000 2.520 311 A HA 0.562 4.882 4.320 0.000 0.000 0.245 311 A C -0.903 176.728 177.584 0.079 0.000 1.072 311 A CA -0.044 52.030 52.037 0.061 0.000 0.761 311 A CB 0.165 19.183 19.000 0.031 0.000 1.004 311 A HN 0.312 nan 8.150 nan 0.000 0.499 312 P HA -0.166 nan 4.420 nan 0.000 0.218 312 P C 0.617 177.952 177.300 0.059 0.000 1.148 312 P CA 1.661 64.796 63.100 0.059 0.000 0.822 312 P CB 0.079 31.799 31.700 0.033 0.000 0.784 313 D N -2.135 118.296 120.400 0.053 0.000 2.340 313 D HA -0.052 4.588 4.640 0.000 0.000 0.220 313 D C 0.152 176.492 176.300 0.067 0.000 1.039 313 D CA 0.195 54.227 54.000 0.053 0.000 0.866 313 D CB -0.852 39.965 40.800 0.029 0.000 0.913 313 D HN 0.086 nan 8.370 nan 0.000 0.523 314 D N 1.490 121.936 120.400 0.076 0.000 2.277 314 D HA -0.048 4.592 4.640 0.000 0.000 0.249 314 D C 1.079 177.451 176.300 0.120 0.000 1.134 314 D CA -0.172 53.869 54.000 0.070 0.000 0.863 314 D CB 1.330 42.158 40.800 0.047 0.000 1.143 314 D HN 0.254 nan 8.370 nan 0.000 0.458 315 E N 2.112 122.361 120.200 0.082 0.000 2.265 315 E HA -0.184 4.166 4.350 0.000 0.000 0.196 315 E C 0.957 177.529 176.600 -0.047 0.000 0.996 315 E CA 0.941 57.365 56.400 0.039 0.000 0.832 315 E CB 0.172 29.851 29.700 -0.035 0.000 0.756 315 E HN 0.363 nan 8.360 nan 0.000 0.491 316 S N -0.374 115.330 115.700 0.007 0.000 2.562 316 S HA 0.027 4.497 4.470 0.000 0.000 0.221 316 S C 0.796 175.432 174.600 0.060 0.000 0.975 316 S CA -0.061 58.139 58.200 0.000 0.000 0.918 316 S CB -0.078 63.117 63.200 -0.007 0.000 0.772 316 S HN 0.045 nan 8.310 nan 0.000 0.531 317 T N 2.983 117.612 114.554 0.125 0.000 2.834 317 T HA 0.206 4.556 4.350 0.000 0.000 0.298 317 T C 0.656 175.483 174.700 0.212 0.000 0.966 317 T CA 0.023 62.204 62.100 0.135 0.000 1.141 317 T CB 1.064 70.005 68.868 0.122 0.000 0.905 317 T HN 0.448 nan 8.240 nan 0.000 0.535 318 E N 1.667 121.946 120.200 0.132 0.000 2.330 318 E HA 0.164 4.514 4.350 0.000 0.000 0.200 318 E C 0.011 176.654 176.600 0.073 0.000 0.922 318 E CA -0.104 56.373 56.400 0.128 0.000 0.935 318 E CB 0.470 30.219 29.700 0.083 0.000 0.917 318 E HN 0.242 nan 8.360 nan 0.000 0.491 319 L N 1.022 122.289 121.223 0.073 0.000 2.343 319 L HA 0.533 4.874 4.340 0.000 0.000 0.278 319 L C -0.049 176.905 176.870 0.140 0.000 0.996 319 L CA -0.495 54.394 54.840 0.082 0.000 0.831 319 L CB 1.438 43.551 42.059 0.090 0.000 1.232 319 L HN -0.025 nan 8.230 nan 0.000 0.413 320 G N 4.620 113.461 108.800 0.067 0.000 2.525 320 G HA2 0.630 4.590 3.960 0.000 0.000 0.287 320 G HA3 0.630 4.590 3.960 0.000 0.000 0.287 320 G C -2.767 172.066 174.900 -0.112 0.000 1.350 320 G CA -1.022 44.101 45.100 0.039 0.000 1.039 320 G HN 0.548 nan 8.290 nan 0.000 0.513 321 P HA 0.375 nan 4.420 nan 0.000 0.281 321 P C -0.192 176.984 177.300 -0.206 0.000 1.281 321 P CA -0.640 62.072 63.100 -0.645 0.000 0.811 321 P CB 1.418 32.437 31.700 -1.136 0.000 1.154 322 L N 0.344 121.523 121.223 -0.075 0.000 2.475 322 L HA 0.102 4.442 4.340 0.000 0.000 0.253 322 L C 2.189 179.089 176.870 0.051 0.000 1.198 322 L CA -0.030 54.832 54.840 0.037 0.000 0.814 322 L CB 0.209 42.283 42.059 0.026 0.000 1.134 322 L HN 0.464 nan 8.230 nan 0.000 0.478 323 S N -0.950 114.733 115.700 -0.027 0.000 2.447 323 S HA -0.030 4.440 4.470 0.000 0.000 0.233 323 S C 0.549 175.034 174.600 -0.192 0.000 1.006 323 S CA 0.433 58.498 58.200 -0.227 0.000 0.957 323 S CB -0.218 62.460 63.200 -0.869 0.000 0.773 323 S HN 0.765 nan 8.310 nan 0.000 0.507 324 S N -1.194 114.341 115.700 -0.276 0.000 2.615 324 S HA 0.535 5.005 4.470 0.000 0.000 0.268 324 S C 0.011 173.983 174.600 -1.047 0.000 1.146 324 S CA -0.704 57.114 58.200 -0.636 0.000 0.818 324 S CB 0.663 63.567 63.200 -0.494 0.000 1.111 324 S HN 0.046 nan 8.310 nan 0.000 0.465 325 L N 1.606 121.985 121.223 -1.408 0.000 2.046 325 L HA 0.160 4.500 4.340 0.000 0.000 0.208 325 L C 2.840 179.439 176.870 -0.451 0.000 1.077 325 L CA 2.701 56.979 54.840 -0.936 0.000 0.747 325 L CB -1.186 40.480 42.059 -0.654 0.000 0.896 325 L HN 1.009 nan 8.230 nan 0.000 0.432 326 A N -1.828 120.778 122.820 -0.357 0.000 1.930 326 A HA -0.284 4.036 4.320 0.000 0.000 0.217 326 A C 2.254 179.772 177.584 -0.109 0.000 1.175 326 A CA 1.725 53.647 52.037 -0.191 0.000 0.627 326 A CB -0.868 18.045 19.000 -0.146 0.000 0.815 326 A HN 0.619 nan 8.150 nan 0.000 0.443 327 H N -0.431 118.489 119.070 -0.250 0.000 2.389 327 H HA -0.047 4.509 4.556 0.000 0.000 0.299 327 H C 1.748 176.997 175.328 -0.131 0.000 1.081 327 H CA 1.590 57.548 56.048 -0.150 0.000 1.345 327 H CB -0.301 29.352 29.762 -0.182 0.000 1.393 327 H HN 0.325 nan 8.280 nan 0.000 0.520 328 L N 0.819 121.894 121.223 -0.247 0.000 2.046 328 L HA -0.119 4.221 4.340 0.000 0.000 0.208 328 L C 2.003 178.759 176.870 -0.191 0.000 1.077 328 L CA 1.928 56.629 54.840 -0.232 0.000 0.747 328 L CB -0.577 41.407 42.059 -0.126 0.000 0.896 328 L HN 0.333 nan 8.230 nan 0.000 0.432 329 E N -0.651 119.461 120.200 -0.147 0.000 2.110 329 E HA -0.270 4.080 4.350 0.000 0.000 0.193 329 E C 2.321 178.859 176.600 -0.104 0.000 0.988 329 E CA 1.181 57.522 56.400 -0.098 0.000 0.804 329 E CB -0.188 29.463 29.700 -0.081 0.000 0.745 329 E HN 0.453 nan 8.360 nan 0.000 0.458 330 R N 0.677 121.115 120.500 -0.103 0.000 2.081 330 R HA -0.135 4.206 4.340 0.000 0.000 0.235 330 R C 2.257 178.477 176.300 -0.133 0.000 1.131 330 R CA 1.028 57.089 56.100 -0.066 0.000 0.960 330 R CB -0.085 30.237 30.300 0.036 0.000 0.856 330 R HN 0.014 nan 8.270 nan 0.000 0.436 331 V N -0.031 119.714 119.914 -0.281 0.000 2.307 331 V HA -0.150 3.970 4.120 0.000 0.000 0.245 331 V C 2.343 178.207 176.094 -0.385 0.000 1.045 331 V CA 2.080 64.151 62.300 -0.380 0.000 1.024 331 V CB -0.850 30.613 31.823 -0.600 0.000 0.651 331 V HN 0.663 nan 8.190 nan 0.000 0.449 332 G N -0.636 107.959 108.800 -0.341 0.000 2.442 332 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 332 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 332 G C 1.709 176.576 174.900 -0.054 0.000 1.141 332 G CA 0.671 45.689 45.100 -0.138 0.000 0.763 332 G HN 0.312 nan 8.290 nan 0.000 0.554 333 K N 0.772 121.134 120.400 -0.063 0.000 2.026 333 K HA 0.024 4.344 4.320 0.000 0.000 0.208 333 K C 2.955 179.536 176.600 -0.032 0.000 1.048 333 K CA 1.196 57.463 56.287 -0.033 0.000 0.929 333 K CB -0.631 31.852 32.500 -0.029 0.000 0.713 333 K HN 0.233 nan 8.250 nan 0.000 0.439 334 A N 0.788 123.578 122.820 -0.050 0.000 1.908 334 A HA -0.141 4.179 4.320 0.000 0.000 0.218 334 A C 2.454 180.020 177.584 -0.029 0.000 1.181 334 A CA 1.797 53.813 52.037 -0.035 0.000 0.627 334 A CB -0.651 18.326 19.000 -0.037 0.000 0.818 334 A HN 0.102 nan 8.150 nan 0.000 0.445 335 V N -0.144 119.748 119.914 -0.036 0.000 2.307 335 V HA -0.264 3.856 4.120 0.000 0.000 0.245 335 V C 2.526 178.629 176.094 0.016 0.000 1.045 335 V CA 2.289 64.594 62.300 0.008 0.000 1.024 335 V CB -0.709 31.158 31.823 0.073 0.000 0.651 335 V HN 0.786 nan 8.190 nan 0.000 0.449 336 E N 0.077 120.288 120.200 0.017 0.000 2.118 336 E HA -0.302 4.048 4.350 0.000 0.000 0.195 336 E C 2.251 178.847 176.600 -0.008 0.000 0.992 336 E CA 1.626 58.032 56.400 0.011 0.000 0.804 336 E CB -0.109 29.599 29.700 0.013 0.000 0.741 336 E HN 0.730 nan 8.360 nan 0.000 0.458 337 E N -0.055 120.138 120.200 -0.012 0.000 2.085 337 E HA -0.233 4.117 4.350 0.000 0.000 0.194 337 E C 1.927 178.505 176.600 -0.036 0.000 0.994 337 E CA 1.148 57.536 56.400 -0.020 0.000 0.801 337 E CB -0.179 29.513 29.700 -0.013 0.000 0.743 337 E HN 0.332 nan 8.360 nan 0.000 0.453 338 A N 1.243 124.042 122.820 -0.035 0.000 1.933 338 A HA -0.173 4.147 4.320 0.000 0.000 0.218 338 A C 2.035 179.567 177.584 -0.086 0.000 1.175 338 A CA 1.534 53.535 52.037 -0.059 0.000 0.628 338 A CB -0.309 18.670 19.000 -0.035 0.000 0.814 338 A HN 0.162 nan 8.150 nan 0.000 0.444 339 K N -0.346 120.023 120.400 -0.051 0.000 2.155 339 K HA 0.032 4.353 4.320 0.000 0.000 0.203 339 K C 2.048 178.609 176.600 -0.064 0.000 1.052 339 K CA 0.924 57.180 56.287 -0.051 0.000 0.948 339 K CB -0.247 32.242 32.500 -0.018 0.000 0.728 339 K HN 0.421 nan 8.250 nan 0.000 0.448 340 A N 0.984 123.771 122.820 -0.055 0.000 2.172 340 A HA -0.086 4.234 4.320 0.000 0.000 0.216 340 A C 2.049 179.590 177.584 -0.071 0.000 1.154 340 A CA 1.290 53.299 52.037 -0.047 0.000 0.701 340 A CB -0.608 18.375 19.000 -0.029 0.000 0.789 340 A HN 0.162 nan 8.150 nan 0.000 0.465 341 T N -1.091 113.383 114.554 -0.133 0.000 2.833 341 T HA 0.143 4.493 4.350 0.000 0.000 0.269 341 T C 1.676 176.248 174.700 -0.213 0.000 1.054 341 T CA 2.065 64.027 62.100 -0.230 0.000 1.135 341 T CB -0.315 68.287 68.868 -0.444 0.000 0.869 341 T HN 1.393 nan 8.240 nan 0.000 0.466 342 G N 0.757 109.461 108.800 -0.160 0.000 2.225 342 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 342 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 342 G C 0.634 175.529 174.900 -0.007 0.000 0.988 342 G CA 0.620 45.688 45.100 -0.054 0.000 0.625 342 G HN 0.754 nan 8.290 nan 0.000 0.527 343 H N -0.856 118.220 119.070 0.010 0.000 2.923 343 H HA 0.567 5.123 4.556 0.000 0.000 0.268 343 H C 0.509 175.848 175.328 0.018 0.000 1.148 343 H CA -0.355 55.700 56.048 0.012 0.000 1.146 343 H CB 0.421 30.188 29.762 0.007 0.000 1.607 343 H HN 0.368 nan 8.280 nan 0.000 0.566 344 I N 2.211 122.724 120.570 -0.095 0.000 2.377 344 I HA 0.228 4.398 4.170 0.000 0.000 0.293 344 I C -0.147 175.972 176.117 0.004 0.000 0.987 344 I CA -0.723 60.565 61.300 -0.019 0.000 1.185 344 I CB 2.332 40.285 38.000 -0.080 0.000 1.341 344 I HN 0.011 nan 8.210 nan 0.000 0.455 345 K N 5.596 126.018 120.400 0.035 0.000 2.182 345 K HA 0.522 4.842 4.320 0.000 0.000 0.262 345 K C -1.166 175.445 176.600 0.019 0.000 0.957 345 K CA -0.595 55.707 56.287 0.026 0.000 0.842 345 K CB 1.849 34.371 32.500 0.037 0.000 1.099 345 K HN 0.361 nan 8.250 nan 0.000 0.438 346 V N 6.713 126.634 119.914 0.011 0.000 2.389 346 V HA 0.041 4.161 4.120 0.000 0.000 0.264 346 V C 1.392 177.487 176.094 0.002 0.000 1.049 346 V CA -0.369 61.938 62.300 0.012 0.000 0.932 346 V CB 0.684 32.514 31.823 0.011 0.000 1.011 346 V HN 0.808 nan 8.190 nan 0.000 0.475 347 I N 3.017 123.587 120.570 -0.001 0.000 2.333 347 I HA 0.030 4.200 4.170 0.000 0.000 0.246 347 I C 1.122 177.224 176.117 -0.026 0.000 1.106 347 I CA 1.385 62.674 61.300 -0.017 0.000 1.411 347 I CB -0.297 37.686 38.000 -0.028 0.000 1.082 347 I HN 0.692 nan 8.210 nan 0.000 0.420 348 T N -1.238 113.303 114.554 -0.020 0.000 2.885 348 T HA 0.522 4.872 4.350 0.000 0.000 0.322 348 T C 0.013 174.699 174.700 -0.023 0.000 1.387 348 T CA 0.324 62.403 62.100 -0.035 0.000 1.041 348 T CB 1.445 70.278 68.868 -0.059 0.000 1.287 348 T HN 0.594 nan 8.240 nan 0.000 0.491 349 G N 2.102 110.873 108.800 -0.048 0.000 2.514 349 G HA2 0.244 4.204 3.960 0.000 0.000 0.265 349 G HA3 0.244 4.204 3.960 0.000 0.000 0.265 349 G C 1.048 175.911 174.900 -0.062 0.000 1.150 349 G CA 1.096 46.157 45.100 -0.065 0.000 0.959 349 G HN 2.477 nan 8.290 nan 0.000 0.556 350 G N -0.312 108.474 108.800 -0.022 0.000 2.160 350 G HA2 0.281 4.241 3.960 0.000 0.000 0.244 350 G HA3 0.281 4.241 3.960 0.000 0.000 0.244 350 G C 0.078 174.932 174.900 -0.077 0.000 1.022 350 G CA 1.834 46.961 45.100 0.045 0.000 0.741 350 G HN 2.250 nan 8.290 nan 0.000 0.508 351 E N -1.159 118.764 120.200 -0.461 0.000 2.388 351 E HA 0.509 4.860 4.350 0.000 0.000 0.280 351 E C -0.126 175.986 176.600 -0.813 0.000 1.019 351 E CA -1.235 54.903 56.400 -0.435 0.000 0.806 351 E CB 0.863 30.441 29.700 -0.203 0.000 1.246 351 E HN 0.400 nan 8.360 nan 0.000 0.443 352 K N 1.516 121.689 120.400 -0.378 0.000 2.258 352 K HA 0.339 4.659 4.320 0.000 0.000 0.264 352 K C -0.149 176.369 176.600 -0.136 0.000 1.007 352 K CA -0.728 55.453 56.287 -0.176 0.000 0.941 352 K CB 0.852 33.402 32.500 0.084 0.000 0.966 352 K HN 0.302 nan 8.250 nan 0.000 0.480 353 R N 1.708 122.180 120.500 -0.047 0.000 2.490 353 R HA 0.188 4.528 4.340 0.000 0.000 0.278 353 R C 0.023 176.317 176.300 -0.011 0.000 1.069 353 R CA -0.774 55.300 56.100 -0.043 0.000 1.080 353 R CB 0.665 30.952 30.300 -0.021 0.000 1.030 353 R HN 0.517 nan 8.270 nan 0.000 0.491 354 K N 0.879 121.256 120.400 -0.038 0.000 2.295 354 K HA 0.359 4.679 4.320 0.000 0.000 0.270 354 K C 0.629 177.217 176.600 -0.020 0.000 1.011 354 K CA 0.574 56.847 56.287 -0.023 0.000 0.953 354 K CB 0.636 33.115 32.500 -0.036 0.000 0.956 354 K HN 0.861 nan 8.250 nan 0.000 0.477 355 G N 1.564 110.365 108.800 0.001 0.000 2.498 355 G HA2 -0.206 3.754 3.960 0.000 0.000 0.651 355 G HA3 -0.206 3.754 3.960 0.000 0.000 0.651 355 G C -0.916 174.008 174.900 0.041 0.000 1.284 355 G CA -0.511 44.591 45.100 0.002 0.000 0.950 355 G HN 0.747 nan 8.290 nan 0.000 0.511 356 N N 0.280 119.000 118.700 0.033 0.000 2.503 356 N HA 0.697 5.437 4.740 0.000 0.000 0.267 356 N C 0.765 176.323 175.510 0.080 0.000 1.214 356 N CA 1.369 54.444 53.050 0.041 0.000 0.959 356 N CB 1.560 40.056 38.487 0.015 0.000 1.142 356 N HN 2.609 nan 8.380 nan 0.000 0.455 357 G N -0.971 107.805 108.800 -0.040 0.000 2.655 357 G HA2 -0.139 3.821 3.960 0.000 0.000 0.680 357 G HA3 -0.139 3.821 3.960 0.000 0.000 0.680 357 G C -1.279 173.572 174.900 -0.082 0.000 1.302 357 G CA -0.612 44.351 45.100 -0.228 0.000 0.872 357 G HN 0.550 nan 8.290 nan 0.000 0.540 358 Y N 0.180 120.419 120.300 -0.103 0.000 2.813 358 Y HA 0.498 5.048 4.550 0.000 0.000 0.378 358 Y C 0.544 176.375 175.900 -0.115 0.000 1.023 358 Y CA -1.604 56.438 58.100 -0.097 0.000 1.567 358 Y CB -0.512 37.861 38.460 -0.145 0.000 1.492 358 Y HN 0.438 nan 8.280 nan 0.000 0.533 359 Y N -0.028 120.349 120.300 0.128 0.000 2.304 359 Y HA 0.306 4.856 4.550 0.000 0.000 0.328 359 Y C -0.270 175.712 175.900 0.136 0.000 1.123 359 Y CA -0.615 57.544 58.100 0.098 0.000 1.218 359 Y CB 0.710 39.187 38.460 0.029 0.000 1.207 359 Y HN 0.277 nan 8.280 nan 0.000 0.495 360 Y N 1.952 122.345 120.300 0.156 0.000 2.425 360 Y HA 0.673 5.223 4.550 0.000 0.000 0.344 360 Y C -0.206 175.749 175.900 0.091 0.000 0.969 360 Y CA -1.471 56.682 58.100 0.089 0.000 1.052 360 Y CB 1.109 39.590 38.460 0.034 0.000 1.215 360 Y HN 0.746 nan 8.280 nan 0.000 0.451 361 A N 7.744 130.388 122.820 -0.294 0.000 2.531 361 A HA 0.295 4.615 4.320 0.000 0.000 0.236 361 A C -2.498 175.111 177.584 0.042 0.000 1.062 361 A CA -1.152 50.799 52.037 -0.143 0.000 0.760 361 A CB -0.635 18.219 19.000 -0.243 0.000 0.995 361 A HN 0.514 nan 8.150 nan 0.000 0.501 362 P HA 0.155 nan 4.420 nan 0.000 0.267 362 P C -0.462 176.880 177.300 0.069 0.000 1.209 362 P CA 0.429 63.557 63.100 0.047 0.000 0.763 362 P CB 0.581 32.124 31.700 -0.261 0.000 0.816 363 T N 4.078 118.805 114.554 0.287 0.000 2.841 363 T HA 0.517 4.867 4.350 0.000 0.000 0.283 363 T C -0.617 174.220 174.700 0.229 0.000 1.000 363 T CA -0.401 61.826 62.100 0.212 0.000 0.977 363 T CB 1.151 70.178 68.868 0.265 0.000 0.979 363 T HN 0.226 nan 8.240 nan 0.000 0.446 364 L N 3.944 125.239 121.223 0.119 0.000 2.381 364 L HA 0.672 5.012 4.340 0.000 0.000 0.274 364 L C -1.688 175.208 176.870 0.044 0.000 0.988 364 L CA -0.583 54.310 54.840 0.088 0.000 0.824 364 L CB 1.083 43.174 42.059 0.053 0.000 1.263 364 L HN 0.591 nan 8.230 nan 0.000 0.410 365 L N 4.994 126.238 121.223 0.034 0.000 2.322 365 L HA 0.920 5.260 4.340 0.000 0.000 0.281 365 L C -0.161 176.726 176.870 0.028 0.000 1.014 365 L CA -0.680 54.176 54.840 0.027 0.000 0.815 365 L CB 1.750 43.824 42.059 0.024 0.000 1.247 365 L HN 0.772 nan 8.230 nan 0.000 0.421 366 A N 1.241 124.088 122.820 0.045 0.000 2.356 366 A HA 0.775 5.095 4.320 0.000 0.000 0.323 366 A C 0.641 178.317 177.584 0.152 0.000 1.119 366 A CA 0.102 52.195 52.037 0.092 0.000 0.790 366 A CB 1.515 20.550 19.000 0.058 0.000 1.273 366 A HN 1.039 nan 8.150 nan 0.000 0.452 367 G N -0.624 108.324 108.800 0.246 0.000 2.136 367 G HA2 0.213 4.173 3.960 0.000 0.000 0.242 367 G HA3 0.213 4.173 3.960 0.000 0.000 0.242 367 G C 0.536 175.545 174.900 0.181 0.000 0.989 367 G CA 0.355 45.576 45.100 0.201 0.000 0.682 367 G HN 2.136 nan 8.290 nan 0.000 0.522 368 A N -0.262 122.637 122.820 0.132 0.000 2.425 368 A HA 0.731 5.051 4.320 0.000 0.000 0.249 368 A C 0.624 178.228 177.584 0.034 0.000 1.084 368 A CA 0.144 52.242 52.037 0.101 0.000 0.781 368 A CB 0.442 19.457 19.000 0.025 0.000 1.019 368 A HN 0.857 nan 8.150 nan 0.000 0.490 369 L N 1.012 122.252 121.223 0.027 0.000 2.334 369 L HA 0.302 4.642 4.340 0.000 0.000 0.270 369 L C 1.545 178.305 176.870 -0.184 0.000 1.018 369 L CA -0.655 54.113 54.840 -0.121 0.000 0.811 369 L CB 1.393 43.351 42.059 -0.168 0.000 1.271 369 L HN 0.985 nan 8.230 nan 0.000 0.443 370 Q N 0.682 120.247 119.800 -0.392 0.000 2.152 370 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 370 Q C 0.913 176.789 176.000 -0.207 0.000 0.985 370 Q CA 2.061 57.595 55.803 -0.448 0.000 0.863 370 Q CB 0.042 28.166 28.738 -1.025 0.000 0.904 370 Q HN 0.597 nan 8.270 nan 0.000 0.422 371 D N 0.272 120.582 120.400 -0.149 0.000 2.339 371 D HA 0.028 4.668 4.640 0.000 0.000 0.217 371 D C -0.534 175.761 176.300 -0.008 0.000 1.050 371 D CA 0.100 54.065 54.000 -0.058 0.000 0.856 371 D CB -0.033 40.743 40.800 -0.040 0.000 0.922 371 D HN 0.308 nan 8.370 nan 0.000 0.518 372 D N 0.384 120.787 120.400 0.005 0.000 2.399 372 D HA 0.130 4.770 4.640 0.000 0.000 0.241 372 D C 1.349 177.664 176.300 0.026 0.000 1.133 372 D CA -0.067 53.958 54.000 0.042 0.000 0.890 372 D CB 1.335 42.180 40.800 0.075 0.000 1.201 372 D HN -0.064 nan 8.370 nan 0.000 0.432 373 A N 2.364 125.200 122.820 0.027 0.000 1.940 373 A HA -0.218 4.102 4.320 0.000 0.000 0.219 373 A C 2.036 179.640 177.584 0.033 0.000 1.176 373 A CA 1.022 53.078 52.037 0.033 0.000 0.631 373 A CB -0.493 18.522 19.000 0.025 0.000 0.814 373 A HN 0.560 nan 8.150 nan 0.000 0.446 374 I N -0.671 119.907 120.570 0.015 0.000 2.700 374 I HA -0.136 4.034 4.170 0.000 0.000 0.261 374 I C 1.871 177.988 176.117 0.000 0.000 1.219 374 I CA 1.087 62.390 61.300 0.005 0.000 1.463 374 I CB 0.147 38.142 38.000 -0.008 0.000 1.092 374 I HN 0.114 nan 8.210 nan 0.000 0.452 375 V N -0.761 119.155 119.914 0.004 0.000 3.085 375 V HA 0.007 4.127 4.120 0.000 0.000 0.245 375 V C 2.027 178.161 176.094 0.066 0.000 1.114 375 V CA 0.704 62.999 62.300 -0.009 0.000 1.108 375 V CB -0.204 31.588 31.823 -0.051 0.000 0.798 375 V HN 0.317 nan 8.190 nan 0.000 0.471 376 Q N 0.318 120.173 119.800 0.091 0.000 2.402 376 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 376 Q C 0.404 176.564 176.000 0.268 0.000 0.919 376 Q CA 0.516 56.416 55.803 0.161 0.000 0.923 376 Q CB 0.495 29.294 28.738 0.101 0.000 1.048 376 Q HN 0.524 nan 8.270 nan 0.000 0.515 377 K N 1.134 121.653 120.400 0.199 0.000 2.345 377 K HA 0.262 4.582 4.320 0.000 0.000 0.255 377 K C -0.575 176.104 176.600 0.131 0.000 0.934 377 K CA -0.434 55.997 56.287 0.240 0.000 0.801 377 K CB 2.229 34.817 32.500 0.147 0.000 1.137 377 K HN -0.050 nan 8.250 nan 0.000 0.424 378 E N 2.055 122.311 120.200 0.093 0.000 2.415 378 E HA -0.019 4.331 4.350 0.000 0.000 0.263 378 E C 0.060 176.711 176.600 0.086 0.000 0.995 378 E CA -0.089 56.295 56.400 -0.027 0.000 0.915 378 E CB 0.739 30.373 29.700 -0.110 0.000 0.951 378 E HN 0.342 nan 8.360 nan 0.000 0.449 379 V N 5.010 124.987 119.914 0.106 0.000 2.922 379 V HA -0.004 4.116 4.120 0.000 0.000 0.242 379 V C 0.569 176.845 176.094 0.303 0.000 1.094 379 V CA 0.105 62.483 62.300 0.130 0.000 1.106 379 V CB -0.461 31.384 31.823 0.036 0.000 0.799 379 V HN 0.948 nan 8.190 nan 0.000 0.474 380 F N 1.220 121.217 119.950 0.078 0.000 3.040 380 F HA -0.044 4.483 4.527 0.000 0.000 0.298 380 F C 0.462 176.402 175.800 0.234 0.000 0.948 380 F CA 0.740 58.842 58.000 0.170 0.000 1.022 380 F CB -1.022 38.121 39.000 0.239 0.000 1.023 380 F HN 0.273 nan 8.300 nan 0.000 0.742 381 G N -0.114 108.726 108.800 0.067 0.000 2.721 381 G HA2 0.660 4.620 3.960 0.000 0.000 0.296 381 G HA3 0.660 4.620 3.960 0.000 0.000 0.296 381 G C -3.134 171.743 174.900 -0.038 0.000 1.383 381 G CA -0.771 44.315 45.100 -0.024 0.000 0.788 381 G HN -0.156 nan 8.290 nan 0.000 0.500 382 P HA 0.374 nan 4.420 nan 0.000 0.220 382 P C -0.743 176.672 177.300 0.192 0.000 1.806 382 P CA -0.227 62.970 63.100 0.161 0.000 0.976 382 P CB 0.351 32.254 31.700 0.337 0.000 1.952 383 V N 1.329 121.225 119.914 -0.030 0.000 2.623 383 V HA 0.386 4.506 4.120 0.000 0.000 0.304 383 V C -0.150 175.876 176.094 -0.112 0.000 1.054 383 V CA -0.795 61.513 62.300 0.013 0.000 0.882 383 V CB 2.818 34.641 31.823 -0.001 0.000 1.002 383 V HN -0.094 nan 8.190 nan 0.000 0.424 384 V N 3.470 123.347 119.914 -0.062 0.000 2.656 384 V HA 0.750 4.870 4.120 0.000 0.000 0.307 384 V C 0.013 176.086 176.094 -0.035 0.000 1.051 384 V CA -0.394 61.846 62.300 -0.100 0.000 0.893 384 V CB 2.439 34.183 31.823 -0.132 0.000 0.999 384 V HN 1.021 nan 8.190 nan 0.000 0.426 385 S N 3.637 119.303 115.700 -0.058 0.000 2.568 385 S HA 0.890 5.360 4.470 0.000 0.000 0.302 385 S C -0.982 173.586 174.600 -0.053 0.000 1.082 385 S CA -0.683 57.493 58.200 -0.041 0.000 1.009 385 S CB 2.007 65.180 63.200 -0.045 0.000 1.069 385 S HN 0.511 nan 8.310 nan 0.000 0.500 386 V N 1.824 121.737 119.914 -0.002 0.000 2.588 386 V HA 0.652 4.772 4.120 0.000 0.000 0.304 386 V C -0.335 175.869 176.094 0.183 0.000 1.042 386 V CA -0.510 61.822 62.300 0.053 0.000 0.877 386 V CB 1.690 33.526 31.823 0.022 0.000 0.996 386 V HN 1.047 nan 8.190 nan 0.000 0.425 387 T N 6.423 121.082 114.554 0.174 0.000 2.848 387 T HA 0.547 4.897 4.350 0.000 0.000 0.285 387 T C -2.857 172.019 174.700 0.293 0.000 0.995 387 T CA -1.289 60.909 62.100 0.164 0.000 0.970 387 T CB 2.346 71.206 68.868 -0.013 0.000 0.976 387 T HN 0.427 nan 8.240 nan 0.000 0.441 388 P HA 0.511 nan 4.420 nan 0.000 0.278 388 P C -1.070 176.436 177.300 0.344 0.000 1.238 388 P CA -0.569 62.491 63.100 -0.067 0.000 0.794 388 P CB 0.341 31.697 31.700 -0.574 0.000 0.955 389 F N -0.262 119.793 119.950 0.175 0.000 2.613 389 F HA 0.591 5.118 4.527 0.000 0.000 0.314 389 F C 0.594 176.393 175.800 -0.001 0.000 1.075 389 F CA -1.012 57.075 58.000 0.145 0.000 0.945 389 F CB 1.058 40.123 39.000 0.108 0.000 1.310 389 F HN 0.199 nan 8.300 nan 0.000 0.467 390 D N 0.538 120.998 120.400 0.099 0.000 2.214 390 D HA 0.068 4.708 4.640 0.000 0.000 0.217 390 D C -0.235 176.123 176.300 0.097 0.000 0.973 390 D CA 1.297 55.298 54.000 0.002 0.000 0.880 390 D CB 0.189 40.990 40.800 0.001 0.000 1.031 390 D HN 0.686 nan 8.370 nan 0.000 0.468 391 N N -0.817 118.028 118.700 0.242 0.000 2.697 391 N HA 0.064 4.804 4.740 0.000 0.000 0.272 391 N C 0.498 176.185 175.510 0.295 0.000 1.381 391 N CA -0.555 52.660 53.050 0.276 0.000 0.797 391 N CB 1.609 40.162 38.487 0.110 0.000 1.523 391 N HN 0.013 nan 8.380 nan 0.000 0.518 392 E N 0.509 120.912 120.200 0.338 0.000 2.038 392 E HA -0.276 4.074 4.350 0.000 0.000 0.195 392 E C 1.384 178.002 176.600 0.030 0.000 1.000 392 E CA 1.541 58.115 56.400 0.289 0.000 0.803 392 E CB -0.002 29.840 29.700 0.237 0.000 0.750 392 E HN 0.724 nan 8.360 nan 0.000 0.448 393 E N 0.288 120.484 120.200 -0.007 0.000 2.085 393 E HA -0.299 4.051 4.350 0.000 0.000 0.194 393 E C 2.223 178.715 176.600 -0.180 0.000 0.994 393 E CA 1.558 57.915 56.400 -0.071 0.000 0.801 393 E CB -0.105 29.562 29.700 -0.053 0.000 0.743 393 E HN 0.332 nan 8.360 nan 0.000 0.453 394 Q N 0.244 119.889 119.800 -0.258 0.000 2.050 394 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 394 Q C 2.247 177.787 176.000 -0.765 0.000 0.980 394 Q CA 1.674 57.157 55.803 -0.534 0.000 0.840 394 Q CB -0.062 28.320 28.738 -0.593 0.000 0.898 394 Q HN 0.304 nan 8.270 nan 0.000 0.424 395 V N -0.009 119.503 119.914 -0.671 0.000 2.548 395 V HA -0.149 3.971 4.120 0.000 0.000 0.249 395 V C 2.161 177.954 176.094 -0.502 0.000 1.055 395 V CA 1.191 63.014 62.300 -0.796 0.000 1.065 395 V CB 0.063 31.018 31.823 -1.446 0.000 0.681 395 V HN 0.317 nan 8.190 nan 0.000 0.462 396 V N 1.003 120.731 119.914 -0.310 0.000 2.343 396 V HA -0.211 3.909 4.120 0.000 0.000 0.247 396 V C 2.376 178.416 176.094 -0.089 0.000 1.051 396 V CA 2.354 64.566 62.300 -0.146 0.000 1.036 396 V CB -0.928 30.856 31.823 -0.065 0.000 0.654 396 V HN 0.586 nan 8.190 nan 0.000 0.451 397 N N -0.973 117.655 118.700 -0.120 0.000 2.142 397 N HA -0.157 4.583 4.740 0.000 0.000 0.186 397 N C 1.522 177.088 175.510 0.093 0.000 1.023 397 N CA 1.288 54.318 53.050 -0.033 0.000 0.852 397 N CB -0.349 38.098 38.487 -0.066 0.000 0.998 397 N HN 0.501 nan 8.380 nan 0.000 0.424 398 W N 1.718 122.934 121.300 -0.141 0.000 2.355 398 W HA 0.061 4.721 4.660 0.000 0.000 0.309 398 W C 2.531 178.990 176.519 -0.100 0.000 1.206 398 W CA 0.885 58.148 57.345 -0.135 0.000 1.284 398 W CB -1.289 28.009 29.460 -0.269 0.000 1.145 398 W HN 0.056 nan 8.180 nan 0.000 0.502 399 A N 0.466 123.293 122.820 0.012 0.000 1.908 399 A HA -0.231 4.089 4.320 0.000 0.000 0.218 399 A C 1.850 179.620 177.584 0.311 0.000 1.181 399 A CA 2.036 54.144 52.037 0.119 0.000 0.627 399 A CB -0.881 18.111 19.000 -0.012 0.000 0.818 399 A HN 0.266 nan 8.150 nan 0.000 0.445 400 N N 0.067 118.893 118.700 0.210 0.000 2.457 400 N HA -0.047 4.693 4.740 0.000 0.000 0.180 400 N C 0.010 175.587 175.510 0.112 0.000 1.050 400 N CA 0.863 54.010 53.050 0.162 0.000 0.906 400 N CB -0.252 38.289 38.487 0.089 0.000 0.968 400 N HN 0.539 nan 8.380 nan 0.000 0.445 401 D N 0.376 120.865 120.400 0.148 0.000 2.619 401 D HA 0.155 4.795 4.640 0.000 0.000 0.224 401 D C -0.880 175.500 176.300 0.133 0.000 1.133 401 D CA -0.090 53.984 54.000 0.123 0.000 1.017 401 D CB -0.130 40.764 40.800 0.157 0.000 1.077 401 D HN -0.113 nan 8.370 nan 0.000 0.503 402 S N 1.443 117.205 115.700 0.104 0.000 2.550 402 S HA 0.170 4.640 4.470 0.000 0.000 0.270 402 S C 0.472 175.072 174.600 -0.001 0.000 1.145 402 S CA -0.689 57.587 58.200 0.127 0.000 0.852 402 S CB 1.386 64.758 63.200 0.286 0.000 1.119 402 S HN 0.386 nan 8.310 nan 0.000 0.465 403 Q N 1.333 121.067 119.800 -0.110 0.000 2.451 403 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 403 Q C -0.627 175.156 176.000 -0.362 0.000 0.947 403 Q CA 0.552 56.184 55.803 -0.284 0.000 0.937 403 Q CB -0.229 28.262 28.738 -0.411 0.000 1.025 403 Q HN 0.642 nan 8.270 nan 0.000 0.511 404 Y N -0.323 119.983 120.300 0.009 0.000 2.403 404 Y HA 0.591 5.141 4.550 0.000 0.000 0.323 404 Y C 1.025 176.839 175.900 -0.143 0.000 1.226 404 Y CA -0.462 57.645 58.100 0.012 0.000 1.235 404 Y CB 1.962 40.502 38.460 0.134 0.000 1.248 404 Y HN 0.042 nan 8.280 nan 0.000 0.489 405 G N 0.766 109.569 108.800 0.005 0.000 5.542 405 G HA2 0.121 4.081 3.960 0.000 0.000 0.207 405 G HA3 0.121 4.081 3.960 0.000 0.000 0.207 405 G C -0.016 174.851 174.900 -0.056 0.000 0.764 405 G CA -0.139 44.751 45.100 -0.350 0.000 0.692 405 G HN 0.561 nan 8.290 nan 0.000 0.330 406 L N 0.580 121.910 121.223 0.179 0.000 2.121 406 L HA 0.830 5.170 4.340 0.000 0.000 0.200 406 L C 0.992 177.927 176.870 0.107 0.000 1.077 406 L CA 1.838 56.729 54.840 0.085 0.000 0.766 406 L CB 0.090 42.204 42.059 0.091 0.000 0.931 406 L HN 0.323 nan 8.230 nan 0.000 0.452 407 A N -1.852 121.119 122.820 0.253 0.000 2.593 407 A HA 0.808 5.128 4.320 0.000 0.000 0.290 407 A C -1.019 176.567 177.584 0.004 0.000 1.126 407 A CA 0.147 52.212 52.037 0.047 0.000 0.695 407 A CB 1.166 20.208 19.000 0.070 0.000 1.290 407 A HN 0.354 nan 8.150 nan 0.000 0.414 408 S N -0.710 114.936 115.700 -0.091 0.000 2.595 408 S HA 0.818 5.288 4.470 0.000 0.000 0.270 408 S C -0.781 173.918 174.600 0.165 0.000 1.145 408 S CA 0.035 58.200 58.200 -0.058 0.000 0.825 408 S CB 0.960 63.912 63.200 -0.413 0.000 1.107 408 S HN 2.343 nan 8.310 nan 0.000 0.461 409 S N -0.291 115.609 115.700 0.334 0.000 2.546 409 S HA 0.835 5.305 4.470 0.000 0.000 0.274 409 S C -1.297 173.514 174.600 0.351 0.000 1.121 409 S CA -0.758 57.685 58.200 0.405 0.000 0.887 409 S CB 1.467 65.121 63.200 0.758 0.000 1.094 409 S HN 1.955 nan 8.310 nan 0.000 0.474 410 V N 2.397 122.427 119.914 0.193 0.000 2.588 410 V HA 0.786 4.906 4.120 0.000 0.000 0.304 410 V C -2.166 174.018 176.094 0.150 0.000 1.042 410 V CA -0.608 61.855 62.300 0.272 0.000 0.877 410 V CB 1.319 33.265 31.823 0.205 0.000 0.996 410 V HN 0.956 nan 8.190 nan 0.000 0.425 411 W N 4.412 125.872 121.300 0.268 0.000 2.362 411 W HA 0.778 5.438 4.660 0.000 0.000 0.316 411 W C 0.063 176.760 176.519 0.296 0.000 1.024 411 W CA -0.347 57.142 57.345 0.240 0.000 1.270 411 W CB 1.788 31.372 29.460 0.206 0.000 1.273 411 W HN 0.736 nan 8.180 nan 0.000 0.424 412 T N 1.525 116.285 114.554 0.343 0.000 2.893 412 T HA 0.216 4.566 4.350 0.000 0.000 0.337 412 T C 0.320 175.103 174.700 0.138 0.000 1.587 412 T CA -0.673 61.584 62.100 0.261 0.000 1.066 412 T CB 1.309 70.280 68.868 0.172 0.000 1.414 412 T HN 0.436 nan 8.240 nan 0.000 0.488 413 K N 1.017 121.484 120.400 0.113 0.000 2.400 413 K HA 0.105 4.425 4.320 0.000 0.000 0.194 413 K C -0.030 176.595 176.600 0.042 0.000 1.033 413 K CA 0.085 56.417 56.287 0.075 0.000 1.021 413 K CB 0.113 32.660 32.500 0.079 0.000 0.808 413 K HN 0.545 nan 8.250 nan 0.000 0.505 414 D N 0.556 120.967 120.400 0.019 0.000 2.317 414 D HA 0.014 4.654 4.640 0.000 0.000 0.252 414 D C 1.141 177.445 176.300 0.006 0.000 1.174 414 D CA -0.160 53.838 54.000 -0.003 0.000 0.866 414 D CB 1.288 42.061 40.800 -0.045 0.000 1.127 414 D HN -0.294 nan 8.370 nan 0.000 0.467 415 V N 4.318 124.254 119.914 0.037 0.000 2.252 415 V HA -0.207 3.913 4.120 0.000 0.000 0.249 415 V C 2.269 178.445 176.094 0.137 0.000 1.056 415 V CA 2.445 64.805 62.300 0.099 0.000 1.022 415 V CB -0.823 31.044 31.823 0.073 0.000 0.641 415 V HN 0.854 nan 8.190 nan 0.000 0.445 416 G N -0.811 108.021 108.800 0.052 0.000 2.459 416 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 416 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 416 G C 1.693 176.601 174.900 0.014 0.000 1.183 416 G CA 1.071 46.190 45.100 0.033 0.000 0.776 416 G HN 0.449 nan 8.290 nan 0.000 0.552 417 R N 0.596 121.061 120.500 -0.059 0.000 2.083 417 R HA -0.014 4.326 4.340 0.000 0.000 0.237 417 R C 2.884 179.124 176.300 -0.099 0.000 1.137 417 R CA 1.631 57.643 56.100 -0.147 0.000 0.951 417 R CB -0.486 29.624 30.300 -0.317 0.000 0.851 417 R HN 0.282 nan 8.270 nan 0.000 0.434 418 A N 0.261 123.037 122.820 -0.073 0.000 1.892 418 A HA -0.234 4.086 4.320 0.000 0.000 0.218 418 A C 1.852 179.338 177.584 -0.164 0.000 1.188 418 A CA 2.016 53.987 52.037 -0.110 0.000 0.631 418 A CB -0.874 18.032 19.000 -0.157 0.000 0.822 418 A HN 0.583 nan 8.150 nan 0.000 0.447 419 H N -1.146 117.905 119.070 -0.031 0.000 2.395 419 H HA 0.059 4.615 4.556 0.000 0.000 0.299 419 H C 2.381 177.694 175.328 -0.024 0.000 1.070 419 H CA 1.367 57.399 56.048 -0.027 0.000 1.356 419 H CB -0.011 29.734 29.762 -0.027 0.000 1.401 419 H HN 0.412 nan 8.280 nan 0.000 0.524 420 R N -0.026 120.519 120.500 0.074 0.000 2.070 420 R HA -0.113 4.227 4.340 0.000 0.000 0.233 420 R C 2.217 178.530 176.300 0.020 0.000 1.137 420 R CA 1.572 57.691 56.100 0.032 0.000 0.945 420 R CB -0.506 29.796 30.300 0.003 0.000 0.845 420 R HN 0.155 nan 8.270 nan 0.000 0.430 421 V N 0.555 120.478 119.914 0.014 0.000 2.295 421 V HA -0.241 3.879 4.120 0.000 0.000 0.246 421 V C 2.263 178.370 176.094 0.022 0.000 1.049 421 V CA 1.960 64.283 62.300 0.037 0.000 1.024 421 V CB -0.440 31.440 31.823 0.094 0.000 0.648 421 V HN 0.313 nan 8.190 nan 0.000 0.447 422 S N 0.229 115.923 115.700 -0.010 0.000 2.370 422 S HA -0.224 4.246 4.470 0.000 0.000 0.226 422 S C 2.200 176.794 174.600 -0.010 0.000 1.033 422 S CA 1.507 59.687 58.200 -0.032 0.000 1.011 422 S CB -0.543 62.600 63.200 -0.095 0.000 0.852 422 S HN 0.666 nan 8.310 nan 0.000 0.457 423 A N 1.504 124.329 122.820 0.008 0.000 1.933 423 A HA -0.087 4.233 4.320 0.000 0.000 0.218 423 A C 2.123 179.713 177.584 0.009 0.000 1.175 423 A CA 1.213 53.257 52.037 0.012 0.000 0.628 423 A CB -0.313 18.701 19.000 0.025 0.000 0.814 423 A HN 0.446 nan 8.150 nan 0.000 0.444 424 R N -1.216 119.294 120.500 0.017 0.000 2.254 424 R HA 0.288 4.628 4.340 0.000 0.000 0.195 424 R C -0.208 176.119 176.300 0.044 0.000 0.957 424 R CA -0.272 55.840 56.100 0.021 0.000 1.024 424 R CB -0.136 30.174 30.300 0.017 0.000 0.952 424 R HN 0.373 nan 8.270 nan 0.000 0.484 425 L N 2.213 123.478 121.223 0.071 0.000 2.455 425 L HA 0.000 4.340 4.340 0.000 0.000 0.272 425 L C 0.362 177.336 176.870 0.172 0.000 1.174 425 L CA 0.364 55.305 54.840 0.167 0.000 0.869 425 L CB 0.712 42.872 42.059 0.168 0.000 1.130 425 L HN 0.030 nan 8.230 nan 0.000 0.474 426 Q N 3.843 123.741 119.800 0.162 0.000 3.150 426 Q HA 0.265 4.605 4.340 0.000 0.000 0.297 426 Q C -1.597 174.187 176.000 -0.360 0.000 1.382 426 Q CA 0.021 55.774 55.803 -0.083 0.000 1.059 426 Q CB 0.077 28.726 28.738 -0.147 0.000 1.559 426 Q HN 0.376 nan 8.270 nan 0.000 0.548 427 Y N -2.083 118.190 120.300 -0.045 0.000 2.492 427 Y HA 0.334 4.884 4.550 0.000 0.000 0.346 427 Y C 1.237 177.061 175.900 -0.126 0.000 0.997 427 Y CA -1.037 57.025 58.100 -0.063 0.000 1.025 427 Y CB 1.644 40.078 38.460 -0.044 0.000 1.263 427 Y HN 0.308 nan 8.280 nan 0.000 0.454 428 G N 0.294 109.070 108.800 -0.040 0.000 2.450 428 G HA2 -0.164 3.797 3.960 0.000 0.000 0.220 428 G HA3 -0.164 3.797 3.960 0.000 0.000 0.220 428 G C 0.144 174.929 174.900 -0.192 0.000 1.130 428 G CA 1.156 46.173 45.100 -0.137 0.000 0.760 428 G HN 0.595 nan 8.290 nan 0.000 0.557 429 C N -0.194 118.963 119.300 -0.239 0.000 2.698 429 C HA 0.760 5.220 4.460 0.000 0.000 0.309 429 C C -0.618 174.080 174.990 -0.486 0.000 1.186 429 C CA -0.551 58.197 59.018 -0.449 0.000 1.474 429 C CB 1.345 28.659 27.740 -0.710 0.000 2.020 429 C HN 0.096 nan 8.230 nan 0.000 0.474 430 T N 5.875 120.138 114.554 -0.484 0.000 2.847 430 T HA 0.466 4.816 4.350 0.000 0.000 0.291 430 T C -0.811 173.647 174.700 -0.403 0.000 0.998 430 T CA -0.136 61.750 62.100 -0.357 0.000 0.967 430 T CB 0.457 69.226 68.868 -0.166 0.000 0.954 430 T HN 0.707 nan 8.240 nan 0.000 0.441 431 W N 2.489 123.700 121.300 -0.149 0.000 2.376 431 W HA 0.567 5.227 4.660 0.000 0.000 0.322 431 W C -0.472 175.906 176.519 -0.235 0.000 1.160 431 W CA -0.831 56.398 57.345 -0.193 0.000 1.218 431 W CB 1.115 30.438 29.460 -0.229 0.000 1.205 431 W HN 0.239 nan 8.180 nan 0.000 0.559 432 V N 4.386 124.264 119.914 -0.060 0.000 2.384 432 V HA 0.109 4.229 4.120 0.000 0.000 0.287 432 V C 0.232 176.103 176.094 -0.371 0.000 1.020 432 V CA -0.786 61.389 62.300 -0.208 0.000 0.850 432 V CB 1.075 32.793 31.823 -0.174 0.000 0.987 432 V HN 0.683 nan 8.190 nan 0.000 0.436 433 N N 1.894 120.144 118.700 -0.749 0.000 2.741 433 N HA -0.165 4.575 4.740 0.000 0.000 0.250 433 N C 0.053 174.890 175.510 -1.122 0.000 1.115 433 N CA 1.648 54.085 53.050 -1.021 0.000 0.724 433 N CB -0.785 37.509 38.487 -0.322 0.000 1.090 433 N HN 0.901 nan 8.380 nan 0.000 0.558 434 T N -2.282 111.649 114.554 -1.040 0.000 2.653 434 T HA 0.569 4.919 4.350 0.000 0.000 0.306 434 T C -1.989 172.610 174.700 -0.168 0.000 1.426 434 T CA -0.369 61.482 62.100 -0.416 0.000 1.008 434 T CB 1.588 70.340 68.868 -0.194 0.000 1.692 434 T HN 0.344 nan 8.240 nan 0.000 0.483 435 H N -1.271 117.404 119.070 -0.657 0.000 3.003 435 H HA 0.521 5.077 4.556 0.000 0.000 0.327 435 H C -0.299 173.810 175.328 -2.031 0.000 1.353 435 H CA 0.068 55.418 56.048 -1.164 0.000 1.142 435 H CB 1.050 30.538 29.762 -0.458 0.000 1.864 435 H HN 0.726 nan 8.280 nan 0.000 0.529 436 F N 0.274 118.504 119.950 -2.866 0.000 2.748 436 F HA -0.241 4.286 4.527 0.000 0.000 0.370 436 F C -0.767 174.440 175.800 -0.988 0.000 0.620 436 F CA 0.418 57.486 58.000 -1.553 0.000 1.233 436 F CB -0.374 37.926 39.000 -1.167 0.000 1.708 436 F HN 0.365 nan 8.300 nan 0.000 0.298 437 M N 2.491 121.517 119.600 -0.956 0.000 2.108 437 M HA 0.471 4.951 4.480 0.000 0.000 0.354 437 M C -0.180 176.183 176.300 0.105 0.000 1.229 437 M CA 0.175 55.312 55.300 -0.271 0.000 1.081 437 M CB 0.864 33.357 32.600 -0.178 0.000 1.606 437 M HN 0.055 nan 8.290 nan 0.000 0.467 438 L N 3.932 125.146 121.223 -0.014 0.000 2.354 438 L HA 0.883 5.223 4.340 0.000 0.000 0.269 438 L C -0.344 176.492 176.870 -0.057 0.000 1.005 438 L CA -1.100 53.743 54.840 0.004 0.000 0.819 438 L CB 2.246 44.270 42.059 -0.058 0.000 1.311 438 L HN 0.529 nan 8.230 nan 0.000 0.423 439 V N -1.718 118.136 119.914 -0.101 0.000 3.007 439 V HA 0.431 4.551 4.120 0.000 0.000 0.311 439 V C 0.476 176.396 176.094 -0.289 0.000 1.120 439 V CA -0.561 61.645 62.300 -0.156 0.000 0.980 439 V CB 1.616 33.358 31.823 -0.135 0.000 1.033 439 V HN 0.743 nan 8.190 nan 0.000 0.429 440 S N 1.500 116.979 115.700 -0.368 0.000 2.419 440 S HA -0.122 4.348 4.470 0.000 0.000 0.233 440 S C 1.550 175.467 174.600 -1.139 0.000 1.016 440 S CA 1.734 59.546 58.200 -0.647 0.000 0.974 440 S CB -0.260 62.592 63.200 -0.580 0.000 0.786 440 S HN 1.008 nan 8.310 nan 0.000 0.492 441 E N 0.107 119.777 120.200 -0.883 0.000 2.442 441 E HA 0.075 4.425 4.350 0.000 0.000 0.195 441 E C 0.172 176.514 176.600 -0.430 0.000 1.030 441 E CA 0.276 56.155 56.400 -0.868 0.000 0.869 441 E CB -0.094 29.298 29.700 -0.514 0.000 0.857 441 E HN 0.365 nan 8.360 nan 0.000 0.505 442 M N 2.633 122.041 119.600 -0.321 0.000 2.336 442 M HA 0.401 4.881 4.480 0.000 0.000 0.342 442 M C -2.505 173.714 176.300 -0.135 0.000 1.128 442 M CA -2.880 52.324 55.300 -0.161 0.000 1.016 442 M CB 1.590 34.115 32.600 -0.126 0.000 1.665 442 M HN -0.221 nan 8.290 nan 0.000 0.445 443 P HA 0.132 nan 4.420 nan 0.000 0.275 443 P C -1.042 176.233 177.300 -0.041 0.000 1.228 443 P CA 0.153 63.250 63.100 -0.004 0.000 0.786 443 P CB 0.838 32.593 31.700 0.093 0.000 0.927 444 H N 0.772 119.741 119.070 -0.168 0.000 2.744 444 H HA 0.595 5.151 4.556 0.000 0.000 0.339 444 H C -0.870 174.393 175.328 -0.108 0.000 1.004 444 H CA -0.447 55.502 56.048 -0.164 0.000 1.257 444 H CB 1.331 30.953 29.762 -0.232 0.000 1.552 444 H HN 0.757 nan 8.280 nan 0.000 0.522 445 G N 1.972 110.505 108.800 -0.445 0.000 2.387 445 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 445 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 445 G C -1.103 173.634 174.900 -0.271 0.000 1.509 445 G CA -0.201 44.704 45.100 -0.325 0.000 0.806 445 G HN 0.785 nan 8.290 nan 0.000 0.546 446 G N -1.255 107.422 108.800 -0.205 0.000 2.753 446 G HA2 0.800 4.760 3.960 0.000 0.000 0.285 446 G HA3 0.800 4.760 3.960 0.000 0.000 0.285 446 G C -0.295 174.537 174.900 -0.113 0.000 1.344 446 G CA 0.047 45.060 45.100 -0.145 0.000 1.050 446 G HN 1.085 nan 8.290 nan 0.000 0.532 447 Q N -1.973 117.763 119.800 -0.107 0.000 2.615 447 Q HA 0.610 4.950 4.340 0.000 0.000 0.298 447 Q C -0.288 175.658 176.000 -0.091 0.000 1.023 447 Q CA -0.928 54.822 55.803 -0.089 0.000 0.768 447 Q CB 1.824 30.491 28.738 -0.119 0.000 1.500 447 Q HN 0.585 nan 8.270 nan 0.000 0.441 448 K N -1.400 118.956 120.400 -0.074 0.000 1.939 448 K HA -0.274 4.046 4.320 0.000 0.000 0.165 448 K C 0.744 177.304 176.600 -0.067 0.000 1.508 448 K CA 1.319 57.558 56.287 -0.080 0.000 0.525 448 K CB -1.404 31.021 32.500 -0.125 0.000 0.615 448 K HN 0.460 nan 8.250 nan 0.000 0.888 449 L N 1.468 122.623 121.223 -0.114 0.000 2.552 449 L HA 0.004 4.344 4.340 0.000 0.000 0.227 449 L C 2.043 178.862 176.870 -0.084 0.000 1.146 449 L CA 1.349 56.117 54.840 -0.119 0.000 0.858 449 L CB -0.315 41.622 42.059 -0.203 0.000 0.969 449 L HN 0.412 nan 8.230 nan 0.000 0.451 450 S N -0.645 115.029 115.700 -0.044 0.000 2.515 450 S HA 0.322 4.792 4.470 0.000 0.000 0.231 450 S C 1.200 175.740 174.600 -0.100 0.000 0.987 450 S CA 0.642 58.842 58.200 0.001 0.000 0.936 450 S CB -0.148 63.079 63.200 0.045 0.000 0.766 450 S HN 0.662 nan 8.310 nan 0.000 0.528 451 G N 0.568 109.284 108.800 -0.141 0.000 2.416 451 G HA2 0.007 3.967 3.960 0.000 0.000 0.203 451 G HA3 0.007 3.967 3.960 0.000 0.000 0.203 451 G C -1.182 173.579 174.900 -0.231 0.000 1.227 451 G CA -0.389 44.506 45.100 -0.341 0.000 1.041 451 G HN 0.645 nan 8.290 nan 0.000 0.546 452 Y N -2.578 117.625 120.300 -0.161 0.000 2.677 452 Y HA 0.707 5.257 4.550 0.000 0.000 0.334 452 Y C 0.508 176.230 175.900 -0.297 0.000 1.196 452 Y CA -0.408 57.581 58.100 -0.185 0.000 1.059 452 Y CB 0.802 39.178 38.460 -0.140 0.000 1.315 452 Y HN 2.717 nan 8.280 nan 0.000 0.455 453 G N 1.527 110.285 108.800 -0.070 0.000 2.690 453 G HA2 0.244 4.204 3.960 0.000 0.000 0.686 453 G HA3 0.244 4.204 3.960 0.000 0.000 0.686 453 G C -1.865 172.883 174.900 -0.254 0.000 1.277 453 G CA -1.078 43.868 45.100 -0.257 0.000 0.799 453 G HN 0.588 nan 8.290 nan 0.000 0.613 454 K N 0.777 121.196 120.400 0.031 0.000 2.259 454 K HA 0.603 4.923 4.320 0.000 0.000 0.249 454 K C -0.759 176.000 176.600 0.265 0.000 0.942 454 K CA -0.870 55.473 56.287 0.094 0.000 0.816 454 K CB 2.015 34.590 32.500 0.124 0.000 1.155 454 K HN 0.587 nan 8.250 nan 0.000 0.428 455 D N 2.215 122.696 120.400 0.134 0.000 2.198 455 D HA 0.447 5.087 4.640 0.000 0.000 0.247 455 D C 0.679 176.875 176.300 -0.173 0.000 1.010 455 D CA -0.150 53.855 54.000 0.008 0.000 0.880 455 D CB 1.132 41.831 40.800 -0.168 0.000 1.209 455 D HN 0.404 nan 8.370 nan 0.000 0.451 456 M N 0.161 119.705 119.600 -0.094 0.000 7.319 456 M HA -0.302 4.178 4.480 0.000 0.000 0.157 456 M C 0.254 176.579 176.300 0.041 0.000 0.480 456 M CA 0.656 55.902 55.300 -0.090 0.000 1.311 456 M CB -1.072 31.233 32.600 -0.492 0.000 0.421 456 M HN 0.879 nan 8.290 nan 0.000 0.190 457 S N -1.047 114.520 115.700 -0.221 0.000 3.799 457 S HA -0.171 4.299 4.470 0.000 0.000 0.726 457 S C 0.277 175.013 174.600 0.227 0.000 1.480 457 S CA 0.342 58.491 58.200 -0.086 0.000 1.488 457 S CB -0.658 62.538 63.200 -0.008 0.000 0.408 457 S HN 0.908 nan 8.310 nan 0.000 0.868 458 L N 0.658 121.939 121.223 0.095 0.000 2.187 458 L HA -0.079 4.261 4.340 0.000 0.000 0.213 458 L C 2.360 179.234 176.870 0.005 0.000 1.100 458 L CA 1.942 56.788 54.840 0.010 0.000 0.765 458 L CB -0.600 41.349 42.059 -0.183 0.000 0.904 458 L HN 0.766 nan 8.230 nan 0.000 0.437 459 Y N -0.467 119.925 120.300 0.153 0.000 2.293 459 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 459 Y C 2.510 178.518 175.900 0.179 0.000 1.137 459 Y CA 1.042 59.216 58.100 0.123 0.000 1.202 459 Y CB -1.163 37.337 38.460 0.067 0.000 0.990 459 Y HN 0.103 nan 8.280 nan 0.000 0.537 460 G N -0.331 108.702 108.800 0.389 0.000 2.422 460 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 460 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 460 G C 1.622 176.752 174.900 0.383 0.000 1.140 460 G CA 0.893 46.233 45.100 0.399 0.000 0.775 460 G HN 0.366 nan 8.290 nan 0.000 0.545 461 L N 0.452 121.928 121.223 0.422 0.000 2.072 461 L HA 0.181 4.521 4.340 0.000 0.000 0.205 461 L C 2.480 179.491 176.870 0.235 0.000 1.079 461 L CA 1.810 56.831 54.840 0.302 0.000 0.752 461 L CB -0.637 41.623 42.059 0.335 0.000 0.906 461 L HN 0.301 nan 8.230 nan 0.000 0.436 462 E N -0.327 119.990 120.200 0.195 0.000 2.118 462 E HA -0.241 4.109 4.350 0.000 0.000 0.195 462 E C 1.610 178.276 176.600 0.110 0.000 0.992 462 E CA 1.258 57.743 56.400 0.142 0.000 0.804 462 E CB -0.206 29.581 29.700 0.145 0.000 0.741 462 E HN 0.547 nan 8.360 nan 0.000 0.458 463 D N -0.222 120.237 120.400 0.098 0.000 2.311 463 D HA -0.147 4.493 4.640 0.000 0.000 0.212 463 D C 0.633 176.776 176.300 -0.261 0.000 0.972 463 D CA 1.087 55.047 54.000 -0.067 0.000 0.887 463 D CB -0.033 40.706 40.800 -0.102 0.000 0.915 463 D HN 0.331 nan 8.370 nan 0.000 0.497 464 Y N -0.263 120.032 120.300 -0.008 0.000 2.571 464 Y HA 0.163 4.713 4.550 0.000 0.000 0.275 464 Y C 0.877 176.780 175.900 0.004 0.000 1.179 464 Y CA -0.269 57.811 58.100 -0.032 0.000 1.242 464 Y CB 0.252 38.665 38.460 -0.078 0.000 1.126 464 Y HN -0.178 nan 8.280 nan 0.000 0.524 465 T N -3.412 111.208 114.554 0.109 0.000 2.907 465 T HA 0.678 5.028 4.350 0.000 0.000 0.290 465 T C -1.085 173.649 174.700 0.056 0.000 1.066 465 T CA -0.983 61.171 62.100 0.090 0.000 1.012 465 T CB 1.894 70.812 68.868 0.083 0.000 1.184 465 T HN -0.187 nan 8.240 nan 0.000 0.522 466 V N 1.350 121.298 119.914 0.056 0.000 2.555 466 V HA 0.628 4.748 4.120 0.000 0.000 0.302 466 V C -0.494 175.625 176.094 0.042 0.000 1.038 466 V CA -0.735 61.590 62.300 0.041 0.000 0.887 466 V CB 1.692 33.539 31.823 0.039 0.000 0.991 466 V HN 0.954 nan 8.190 nan 0.000 0.434 467 V N 8.239 128.172 119.914 0.032 0.000 2.555 467 V HA 0.492 4.612 4.120 0.000 0.000 0.286 467 V C 0.401 176.518 176.094 0.039 0.000 1.044 467 V CA -0.083 62.236 62.300 0.031 0.000 1.026 467 V CB 1.158 32.992 31.823 0.018 0.000 0.981 467 V HN 0.887 nan 8.190 nan 0.000 0.480 468 R N 2.660 123.190 120.500 0.050 0.000 2.686 468 R HA 0.459 4.799 4.340 0.000 0.000 0.286 468 R C -0.802 175.565 176.300 0.112 0.000 0.969 468 R CA -0.777 55.363 56.100 0.067 0.000 0.898 468 R CB 2.205 32.535 30.300 0.051 0.000 1.183 468 R HN 0.852 nan 8.270 nan 0.000 0.456 469 H N 2.501 121.568 119.070 -0.004 0.000 2.511 469 H HA 0.395 4.951 4.556 0.000 0.000 0.328 469 H C -1.256 174.076 175.328 0.007 0.000 1.044 469 H CA -0.749 55.294 56.048 -0.008 0.000 1.212 469 H CB 1.216 30.963 29.762 -0.026 0.000 1.428 469 H HN 0.177 nan 8.280 nan 0.000 0.483 470 V N 7.453 127.327 119.914 -0.067 0.000 2.417 470 V HA 0.244 4.364 4.120 0.000 0.000 0.291 470 V C -0.044 175.935 176.094 -0.193 0.000 1.024 470 V CA -0.649 61.561 62.300 -0.150 0.000 0.861 470 V CB 1.550 33.356 31.823 -0.027 0.000 0.985 470 V HN 0.797 nan 8.190 nan 0.000 0.436 471 M N 5.932 125.381 119.600 -0.252 0.000 2.197 471 M HA 0.621 5.101 4.480 0.000 0.000 0.301 471 M C -1.864 174.435 176.300 -0.001 0.000 0.987 471 M CA -0.478 54.754 55.300 -0.113 0.000 0.921 471 M CB 1.740 34.220 32.600 -0.201 0.000 1.569 471 M HN 0.428 nan 8.290 nan 0.000 0.431 472 V N 5.171 125.123 119.914 0.063 0.000 2.347 472 V HA 0.352 4.472 4.120 0.000 0.000 0.280 472 V C -0.099 176.004 176.094 0.014 0.000 1.021 472 V CA -0.768 61.568 62.300 0.059 0.000 0.847 472 V CB 1.404 33.277 31.823 0.084 0.000 0.990 472 V HN 0.814 nan 8.190 nan 0.000 0.444 473 K N 6.308 126.676 120.400 -0.054 0.000 2.368 473 K HA 0.333 4.653 4.320 0.000 0.000 0.282 473 K C -0.011 176.474 176.600 -0.192 0.000 1.035 473 K CA -0.159 55.930 56.287 -0.330 0.000 0.973 473 K CB 0.363 32.715 32.500 -0.245 0.000 0.957 473 K HN 1.036 nan 8.250 nan 0.000 0.474 474 H N 0.000 118.924 119.070 -0.243 0.000 2.539 474 H HA 0.000 4.556 4.556 0.000 0.000 0.296 474 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 474 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 474 H HN 0.000 nan 8.280 nan 0.000 0.496