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 3lga_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI 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 0.000 176.222 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 I N 2.409 122.847 120.570 -0.220 0.000 2.436 2 I HA 0.212 4.382 4.170 -0.001 0.000 0.289 2 I C 0.419 176.462 176.117 -0.124 0.000 1.083 2 I CA -0.033 61.131 61.300 -0.227 0.000 1.372 2 I CB 0.196 37.980 38.000 -0.360 0.000 1.408 2 I HN 0.262 nan 8.210 nan 0.000 0.516 3 R N 4.892 125.346 120.500 -0.077 0.000 2.758 3 R HA 0.379 4.719 4.340 -0.001 0.000 0.265 3 R C -0.210 176.065 176.300 -0.041 0.000 1.016 3 R CA -1.049 55.020 56.100 -0.051 0.000 1.040 3 R CB 0.888 31.167 30.300 -0.034 0.000 1.152 3 R HN 0.551 nan 8.270 nan 0.000 0.503 4 E N -0.035 120.144 120.200 -0.034 0.000 2.442 4 E HA 0.075 4.425 4.350 -0.001 0.000 0.262 4 E C 0.497 177.087 176.600 -0.018 0.000 1.004 4 E CA 1.291 57.675 56.400 -0.027 0.000 0.928 4 E CB 0.273 29.959 29.700 -0.023 0.000 0.937 4 E HN 0.747 nan 8.360 nan 0.000 0.446 5 G N 3.764 112.556 108.800 -0.014 0.000 2.199 5 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 5 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 5 G C -0.102 174.796 174.900 -0.002 0.000 0.982 5 G CA 0.247 45.343 45.100 -0.006 0.000 0.632 5 G HN 0.629 nan 8.290 nan 0.000 0.529 6 D N 0.893 121.291 120.400 -0.004 0.000 2.362 6 D HA 0.470 5.109 4.640 -0.001 0.000 0.242 6 D C 0.722 177.032 176.300 0.016 0.000 1.132 6 D CA 0.274 54.282 54.000 0.012 0.000 0.907 6 D CB 0.716 41.529 40.800 0.022 0.000 1.195 6 D HN 0.313 nan 8.370 nan 0.000 0.429 7 K N 0.381 120.795 120.400 0.024 0.000 2.130 7 K HA 0.594 4.913 4.320 -0.001 0.000 0.268 7 K C -0.853 175.769 176.600 0.037 0.000 0.983 7 K CA -0.754 55.537 56.287 0.007 0.000 0.893 7 K CB 1.732 34.213 32.500 -0.031 0.000 1.066 7 K HN 0.078 nan 8.250 nan 0.000 0.450 8 V N 2.520 122.441 119.914 0.012 0.000 2.971 8 V HA 0.254 4.373 4.120 -0.001 0.000 0.309 8 V C -0.987 175.101 176.094 -0.010 0.000 1.130 8 V CA -0.946 61.396 62.300 0.070 0.000 0.964 8 V CB 2.451 34.326 31.823 0.087 0.000 1.029 8 V HN 0.434 nan 8.190 nan 0.000 0.427 9 V N 5.765 125.676 119.914 -0.006 0.000 2.383 9 V HA 0.452 4.571 4.120 -0.001 0.000 0.275 9 V C -0.150 175.990 176.094 0.077 0.000 1.036 9 V CA -0.399 61.898 62.300 -0.005 0.000 0.889 9 V CB 1.377 33.160 31.823 -0.067 0.000 0.985 9 V HN 0.575 nan 8.190 nan 0.000 0.459 10 L N 5.733 127.039 121.223 0.138 0.000 2.275 10 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 10 L C -0.479 176.590 176.870 0.331 0.000 1.046 10 L CA -0.635 54.353 54.840 0.248 0.000 0.805 10 L CB 1.689 43.905 42.059 0.262 0.000 1.193 10 L HN 0.348 nan 8.230 nan 0.000 0.426 11 V N 1.999 122.052 119.914 0.231 0.000 2.370 11 V HA 0.197 4.317 4.120 -0.001 0.000 0.283 11 V C 0.010 176.078 176.094 -0.044 0.000 1.023 11 V CA -0.816 61.553 62.300 0.115 0.000 0.857 11 V CB 1.440 33.286 31.823 0.039 0.000 0.985 11 V HN 0.613 nan 8.190 nan 0.000 0.443 12 D N 6.169 126.492 120.400 -0.129 0.000 2.443 12 D HA 0.087 4.727 4.640 -0.001 0.000 0.234 12 D C -1.359 174.756 176.300 -0.308 0.000 1.172 12 D CA -1.220 52.515 54.000 -0.442 0.000 0.878 12 D CB 1.256 41.961 40.800 -0.158 0.000 1.204 12 D HN 0.281 nan 8.370 nan 0.000 0.453 13 P HA -0.065 nan 4.420 nan 0.000 0.219 13 P C 0.892 178.122 177.300 -0.117 0.000 1.146 13 P CA 1.080 64.078 63.100 -0.171 0.000 0.808 13 P CB 0.266 31.884 31.700 -0.136 0.000 0.779 14 R N -1.781 118.644 120.500 -0.125 0.000 2.299 14 R HA 0.184 4.524 4.340 -0.001 0.000 0.197 14 R C 1.237 177.500 176.300 -0.061 0.000 0.971 14 R CA 0.740 56.794 56.100 -0.077 0.000 1.030 14 R CB -0.412 29.848 30.300 -0.067 0.000 0.932 14 R HN 0.182 nan 8.270 nan 0.000 0.477 15 G N 1.477 110.236 108.800 -0.069 0.000 2.157 15 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.248 15 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.248 15 G C -0.014 174.859 174.900 -0.046 0.000 0.979 15 G CA 0.040 45.111 45.100 -0.049 0.000 0.650 15 G HN 0.315 nan 8.290 nan 0.000 0.529 16 K N 0.602 120.973 120.400 -0.049 0.000 2.350 16 K HA 0.494 4.814 4.320 -0.001 0.000 0.279 16 K C 0.618 177.179 176.600 -0.066 0.000 1.027 16 K CA -0.443 55.794 56.287 -0.083 0.000 0.969 16 K CB 0.307 32.749 32.500 -0.096 0.000 0.954 16 K HN 0.309 nan 8.250 nan 0.000 0.474 17 R N 2.837 123.250 120.500 -0.145 0.000 2.474 17 R HA 0.268 4.608 4.340 -0.001 0.000 0.295 17 R C -1.203 174.966 176.300 -0.219 0.000 0.980 17 R CA -0.553 55.503 56.100 -0.073 0.000 0.934 17 R CB 0.978 31.243 30.300 -0.058 0.000 1.101 17 R HN 0.507 nan 8.270 nan 0.000 0.469 18 Y N 2.255 122.612 120.300 0.095 0.000 2.326 18 Y HA 0.293 4.843 4.550 -0.000 0.000 0.329 18 Y C -0.312 175.584 175.900 -0.006 0.000 0.973 18 Y CA -0.639 57.510 58.100 0.083 0.000 1.162 18 Y CB 1.477 40.008 38.460 0.118 0.000 1.147 18 Y HN 0.311 nan 8.280 nan 0.000 0.456 19 L N 5.419 126.721 121.223 0.131 0.000 2.260 19 L HA 0.566 4.905 4.340 -0.001 0.000 0.289 19 L C -1.250 175.680 176.870 0.101 0.000 1.057 19 L CA -0.427 54.455 54.840 0.069 0.000 0.811 19 L CB 0.351 42.456 42.059 0.078 0.000 1.184 19 L HN 0.630 nan 8.230 nan 0.000 0.429 20 I N 2.784 123.353 120.570 -0.001 0.000 2.769 20 I HA 0.339 4.509 4.170 -0.001 0.000 0.298 20 I C -0.156 175.944 176.117 -0.029 0.000 1.128 20 I CA -0.077 61.174 61.300 -0.081 0.000 1.031 20 I CB 2.688 40.479 38.000 -0.348 0.000 1.235 20 I HN 0.382 nan 8.210 nan 0.000 0.423 21 T N 4.409 118.960 114.554 -0.005 0.000 2.806 21 T HA 0.394 4.744 4.350 -0.001 0.000 0.290 21 T C -0.351 174.328 174.700 -0.036 0.000 0.966 21 T CA -0.389 61.715 62.100 0.006 0.000 1.060 21 T CB 0.910 69.805 68.868 0.045 0.000 0.927 21 T HN 0.240 nan 8.240 nan 0.000 0.485 22 V N 4.910 124.804 119.914 -0.033 0.000 2.439 22 V HA 0.394 4.514 4.120 -0.001 0.000 0.271 22 V C 0.610 176.685 176.094 -0.031 0.000 1.040 22 V CA -0.005 62.268 62.300 -0.046 0.000 1.002 22 V CB -0.139 31.656 31.823 -0.048 0.000 1.000 22 V HN 1.096 nan 8.190 nan 0.000 0.477 23 S N 4.179 119.859 115.700 -0.032 0.000 2.720 23 S HA 0.570 5.039 4.470 -0.001 0.000 0.287 23 S C -0.518 174.068 174.600 -0.023 0.000 1.168 23 S CA -1.140 57.048 58.200 -0.020 0.000 0.832 23 S CB 1.754 64.951 63.200 -0.006 0.000 1.166 23 S HN 0.511 nan 8.310 nan 0.000 0.493 24 K N 1.040 121.430 120.400 -0.016 0.000 2.751 24 K HA 0.339 4.659 4.320 -0.001 0.000 0.252 24 K C -0.188 176.405 176.600 -0.012 0.000 1.277 24 K CA -0.306 55.971 56.287 -0.017 0.000 1.226 24 K CB -0.027 32.464 32.500 -0.015 0.000 1.658 24 K HN 0.214 nan 8.250 nan 0.000 0.303 25 R N 0.442 120.935 120.500 -0.011 0.000 2.930 25 R HA 0.335 4.675 4.340 -0.001 0.000 0.257 25 R C -0.943 175.347 176.300 -0.016 0.000 1.107 25 R CA -0.949 55.150 56.100 -0.002 0.000 0.999 25 R CB 1.143 31.457 30.300 0.023 0.000 1.209 25 R HN 0.155 nan 8.270 nan 0.000 0.486 26 D N 0.692 121.072 120.400 -0.034 0.000 2.233 26 D HA 0.275 4.915 4.640 -0.001 0.000 0.240 26 D C -1.024 175.194 176.300 -0.136 0.000 1.074 26 D CA -0.045 53.884 54.000 -0.119 0.000 0.838 26 D CB 0.716 41.400 40.800 -0.192 0.000 1.124 26 D HN 0.181 nan 8.370 nan 0.000 0.475 27 F N 3.181 122.939 119.950 -0.320 0.000 2.411 27 F HA 0.243 4.770 4.527 -0.001 0.000 0.352 27 F C -0.002 175.574 175.800 -0.373 0.000 1.123 27 F CA -0.678 57.145 58.000 -0.296 0.000 1.044 27 F CB 0.736 39.582 39.000 -0.256 0.000 1.135 27 F HN 0.276 nan 8.300 nan 0.000 0.461 28 H N 4.623 123.278 119.070 -0.692 0.000 2.604 28 H HA 0.307 4.862 4.556 -0.001 0.000 0.306 28 H C -0.424 174.523 175.328 -0.637 0.000 1.075 28 H CA -0.122 55.630 56.048 -0.493 0.000 1.357 28 H CB 1.306 30.883 29.762 -0.308 0.000 1.426 28 H HN 0.547 nan 8.280 nan 0.000 0.470 29 T N 2.309 116.698 114.554 -0.276 0.000 2.893 29 T HA -0.005 4.344 4.350 -0.001 0.000 0.291 29 T C 1.295 175.981 174.700 -0.024 0.000 1.028 29 T CA -0.842 61.138 62.100 -0.200 0.000 0.995 29 T CB 2.303 71.043 68.868 -0.214 0.000 1.051 29 T HN 0.599 nan 8.240 nan 0.000 0.470 30 D N 0.969 121.399 120.400 0.051 0.000 3.181 30 D HA -0.197 4.442 4.640 -0.001 0.000 0.190 30 D C 0.719 177.050 176.300 0.053 0.000 1.155 30 D CA 1.779 55.825 54.000 0.077 0.000 0.901 30 D CB 0.190 41.078 40.800 0.146 0.000 0.891 30 D HN 0.445 nan 8.370 nan 0.000 0.498 31 L N -0.389 120.884 121.223 0.083 0.000 3.110 31 L HA 0.415 4.755 4.340 -0.001 0.000 0.266 31 L C 0.884 177.811 176.870 0.097 0.000 1.257 31 L CA 0.008 54.886 54.840 0.062 0.000 1.038 31 L CB 0.838 42.877 42.059 -0.032 0.000 1.395 31 L HN 0.208 nan 8.230 nan 0.000 0.566 32 G N 0.496 109.278 108.800 -0.029 0.000 2.434 32 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.671 32 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.671 32 G C -0.956 173.817 174.900 -0.210 0.000 1.280 32 G CA -0.979 43.962 45.100 -0.265 0.000 0.975 32 G HN -0.006 nan 8.290 nan 0.000 0.510 33 I N 0.343 120.792 120.570 -0.202 0.000 2.385 33 I HA 0.524 4.694 4.170 -0.001 0.000 0.294 33 I C 0.351 176.398 176.117 -0.116 0.000 0.988 33 I CA -0.656 60.606 61.300 -0.063 0.000 1.265 33 I CB 1.412 39.489 38.000 0.128 0.000 1.388 33 I HN 0.383 nan 8.210 nan 0.000 0.480 34 L N 6.517 127.630 121.223 -0.184 0.000 2.307 34 L HA 0.412 4.751 4.340 -0.001 0.000 0.284 34 L C 0.047 176.856 176.870 -0.101 0.000 1.023 34 L CA -0.836 53.903 54.840 -0.168 0.000 0.810 34 L CB 1.073 42.970 42.059 -0.271 0.000 1.231 34 L HN 0.393 nan 8.230 nan 0.000 0.423 35 K N 5.029 125.385 120.400 -0.074 0.000 2.184 35 K HA 0.231 4.550 4.320 -0.001 0.000 0.259 35 K C 0.932 177.496 176.600 -0.059 0.000 1.119 35 K CA -0.096 56.158 56.287 -0.054 0.000 0.991 35 K CB 0.756 33.236 32.500 -0.034 0.000 1.522 35 K HN 0.649 nan 8.250 nan 0.000 0.405 36 L N 1.523 122.708 121.223 -0.062 0.000 2.265 36 L HA -0.208 4.132 4.340 -0.001 0.000 0.215 36 L C 2.315 179.148 176.870 -0.061 0.000 1.117 36 L CA 1.132 55.927 54.840 -0.074 0.000 0.782 36 L CB -0.236 41.776 42.059 -0.078 0.000 0.914 36 L HN 0.551 nan 8.230 nan 0.000 0.441 37 E N 0.763 120.935 120.200 -0.047 0.000 2.338 37 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 37 E C 1.398 177.971 176.600 -0.044 0.000 1.007 37 E CA 1.008 57.383 56.400 -0.042 0.000 0.849 37 E CB -0.216 29.465 29.700 -0.032 0.000 0.774 37 E HN 0.581 nan 8.360 nan 0.000 0.506 38 E N 0.704 120.877 120.200 -0.044 0.000 2.204 38 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 38 E C 2.142 178.712 176.600 -0.051 0.000 0.990 38 E CA 0.955 57.331 56.400 -0.041 0.000 0.821 38 E CB -0.176 29.504 29.700 -0.033 0.000 0.750 38 E HN 0.375 nan 8.360 nan 0.000 0.477 39 I N 1.187 121.720 120.570 -0.062 0.000 2.286 39 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 39 I C 1.059 177.119 176.117 -0.094 0.000 1.115 39 I CA 0.416 61.668 61.300 -0.079 0.000 1.392 39 I CB -0.186 37.764 38.000 -0.084 0.000 1.065 39 I HN 0.014 nan 8.210 nan 0.000 0.418 40 I N 1.603 122.126 120.570 -0.078 0.000 2.845 40 I HA -0.118 4.052 4.170 -0.001 0.000 0.296 40 I C 1.566 177.636 176.117 -0.078 0.000 1.216 40 I CA 1.170 62.424 61.300 -0.076 0.000 1.438 40 I CB -0.049 37.918 38.000 -0.055 0.000 1.342 40 I HN 0.490 nan 8.210 nan 0.000 0.577 41 G N 4.890 113.637 108.800 -0.088 0.000 2.284 41 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.247 41 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.247 41 G C 0.583 175.424 174.900 -0.098 0.000 1.012 41 G CA -0.160 44.892 45.100 -0.080 0.000 0.618 41 G HN 0.608 nan 8.290 nan 0.000 0.521 42 R N 0.335 120.762 120.500 -0.120 0.000 2.652 42 R HA 0.513 4.853 4.340 -0.001 0.000 0.271 42 R C -0.099 176.073 176.300 -0.213 0.000 1.129 42 R CA -0.328 55.692 56.100 -0.134 0.000 1.200 42 R CB 0.210 30.441 30.300 -0.115 0.000 1.146 42 R HN 0.255 nan 8.270 nan 0.000 0.581 43 N N 0.064 118.648 118.700 -0.193 0.000 2.362 43 N HA 0.274 5.013 4.740 -0.001 0.000 0.299 43 N C -0.861 174.503 175.510 -0.243 0.000 1.170 43 N CA -0.561 52.340 53.050 -0.247 0.000 0.825 43 N CB 0.846 39.273 38.487 -0.100 0.000 1.299 43 N HN 0.192 nan 8.380 nan 0.000 0.502 44 F N 0.714 120.656 119.950 -0.014 0.000 2.608 44 F HA 0.230 4.756 4.527 -0.001 0.000 0.380 44 F C 1.840 177.635 175.800 -0.010 0.000 1.083 44 F CA 0.978 58.969 58.000 -0.015 0.000 1.266 44 F CB -0.110 38.878 39.000 -0.020 0.000 1.076 44 F HN 0.769 nan 8.300 nan 0.000 0.574 45 G N 1.615 110.525 108.800 0.184 0.000 2.284 45 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 45 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 45 G C 0.356 175.292 174.900 0.061 0.000 1.009 45 G CA -0.158 45.001 45.100 0.098 0.000 0.625 45 G HN 0.550 nan 8.290 nan 0.000 0.501 46 E N 0.357 120.583 120.200 0.043 0.000 2.855 46 E HA 0.663 5.012 4.350 -0.001 0.000 0.259 46 E C 0.426 177.049 176.600 0.037 0.000 1.390 46 E CA 0.084 56.497 56.400 0.022 0.000 1.069 46 E CB 0.883 30.578 29.700 -0.008 0.000 1.172 46 E HN 0.963 nan 8.360 nan 0.000 0.668 47 A N 0.285 123.125 122.820 0.033 0.000 2.556 47 A HA 0.578 4.898 4.320 -0.001 0.000 0.294 47 A C -1.428 176.188 177.584 0.053 0.000 1.091 47 A CA -0.636 51.436 52.037 0.059 0.000 0.704 47 A CB 1.103 20.141 19.000 0.065 0.000 1.300 47 A HN 0.317 nan 8.150 nan 0.000 0.406 48 I N 0.407 121.029 120.570 0.086 0.000 2.797 48 I HA 0.503 4.673 4.170 -0.001 0.000 0.307 48 I C -0.006 176.187 176.117 0.127 0.000 1.033 48 I CA -0.662 60.678 61.300 0.068 0.000 1.071 48 I CB 1.885 39.899 38.000 0.023 0.000 1.255 48 I HN 0.702 nan 8.210 nan 0.000 0.445 49 K N 1.734 122.188 120.400 0.090 0.000 2.259 49 K HA 0.488 4.807 4.320 -0.001 0.000 0.249 49 K C -0.098 176.547 176.600 0.075 0.000 0.942 49 K CA -0.553 55.807 56.287 0.122 0.000 0.816 49 K CB 2.139 34.682 32.500 0.071 0.000 1.155 49 K HN 0.748 nan 8.250 nan 0.000 0.428 50 S N 0.718 116.483 115.700 0.108 0.000 2.624 50 S HA 0.013 4.482 4.470 -0.001 0.000 0.263 50 S C 1.417 175.999 174.600 -0.031 0.000 1.287 50 S CA -0.322 57.866 58.200 -0.020 0.000 0.990 50 S CB 0.399 63.582 63.200 -0.028 0.000 0.950 50 S HN 0.901 nan 8.310 nan 0.000 0.561 51 H N 0.525 119.605 119.070 0.016 0.000 2.457 51 H HA 0.008 4.563 4.556 -0.001 0.000 0.297 51 H C 1.042 176.377 175.328 0.012 0.000 1.092 51 H CA 1.362 57.414 56.048 0.007 0.000 1.309 51 H CB -0.262 29.499 29.762 -0.002 0.000 1.382 51 H HN 0.627 nan 8.280 nan 0.000 0.535 52 K N 0.317 120.579 120.400 -0.229 0.000 2.551 52 K HA 0.070 4.390 4.320 -0.001 0.000 0.192 52 K C 1.080 177.583 176.600 -0.162 0.000 1.027 52 K CA 0.401 56.632 56.287 -0.094 0.000 1.059 52 K CB 0.345 32.788 32.500 -0.094 0.000 0.831 52 K HN 0.635 nan 8.250 nan 0.000 0.508 53 G N 1.115 109.852 108.800 -0.104 0.000 2.199 53 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 53 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 53 G C -0.174 174.653 174.900 -0.123 0.000 0.982 53 G CA -0.179 44.850 45.100 -0.119 0.000 0.632 53 G HN 0.402 nan 8.290 nan 0.000 0.529 54 H N 1.182 120.284 119.070 0.053 0.000 2.803 54 H HA 0.368 4.924 4.556 -0.001 0.000 0.330 54 H C 0.460 175.874 175.328 0.143 0.000 1.057 54 H CA 0.316 56.405 56.048 0.069 0.000 1.458 54 H CB 1.036 30.847 29.762 0.082 0.000 1.470 54 H HN 0.536 nan 8.280 nan 0.000 0.560 55 E N 3.132 123.433 120.200 0.167 0.000 2.229 55 E HA 0.207 4.557 4.350 -0.001 0.000 0.283 55 E C -0.991 175.632 176.600 0.038 0.000 1.030 55 E CA -0.449 56.032 56.400 0.135 0.000 0.836 55 E CB 0.501 30.238 29.700 0.061 0.000 1.068 55 E HN 0.337 nan 8.360 nan 0.000 0.401 56 F N 3.818 123.794 119.950 0.044 0.000 2.427 56 F HA 0.330 4.857 4.527 -0.000 0.000 0.348 56 F C 0.188 176.010 175.800 0.036 0.000 1.125 56 F CA -0.974 57.053 58.000 0.045 0.000 0.989 56 F CB 1.381 40.397 39.000 0.028 0.000 1.165 56 F HN 0.193 nan 8.300 nan 0.000 0.442 57 K N 4.156 124.641 120.400 0.141 0.000 2.185 57 K HA 0.516 4.836 4.320 -0.001 0.000 0.271 57 K C -0.635 176.042 176.600 0.128 0.000 1.013 57 K CA -0.291 56.060 56.287 0.106 0.000 0.943 57 K CB 1.240 33.775 32.500 0.058 0.000 0.998 57 K HN 0.517 nan 8.250 nan 0.000 0.468 58 I N 4.166 124.807 120.570 0.119 0.000 2.330 58 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 58 I C -0.498 175.759 176.117 0.234 0.000 1.001 58 I CA -0.476 60.916 61.300 0.153 0.000 1.193 58 I CB 0.500 38.561 38.000 0.102 0.000 1.345 58 I HN 0.273 nan 8.210 nan 0.000 0.461 59 L N 5.598 126.942 121.223 0.200 0.000 2.341 59 L HA 0.566 4.906 4.340 -0.001 0.000 0.267 59 L C 0.187 176.982 176.870 -0.126 0.000 1.009 59 L CA -0.943 53.940 54.840 0.072 0.000 0.819 59 L CB 2.099 44.136 42.059 -0.036 0.000 1.323 59 L HN 0.565 nan 8.230 nan 0.000 0.425 60 R N 2.030 122.066 120.500 -0.775 0.000 2.442 60 R HA 0.245 4.585 4.340 -0.001 0.000 0.291 60 R C -2.344 173.682 176.300 -0.458 0.000 1.069 60 R CA -1.286 54.195 56.100 -1.031 0.000 1.022 60 R CB 0.753 30.267 30.300 -1.310 0.000 0.976 60 R HN 0.242 nan 8.270 nan 0.000 0.443 61 P HA 0.076 nan 4.420 nan 0.000 0.268 61 P C -0.831 176.279 177.300 -0.315 0.000 1.204 61 P CA 0.097 62.945 63.100 -0.419 0.000 0.768 61 P CB 0.678 32.005 31.700 -0.621 0.000 0.842 62 R N 2.036 122.362 120.500 -0.290 0.000 2.902 62 R HA 0.329 4.669 4.340 -0.001 0.000 0.258 62 R C 1.191 177.456 176.300 -0.059 0.000 1.071 62 R CA -1.092 54.927 56.100 -0.136 0.000 1.024 62 R CB 0.513 30.741 30.300 -0.121 0.000 1.184 62 R HN 0.335 nan 8.270 nan 0.000 0.492 63 I N 2.053 122.651 120.570 0.047 0.000 2.248 63 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 63 I C 2.089 178.243 176.117 0.061 0.000 1.107 63 I CA 1.614 62.985 61.300 0.118 0.000 1.373 63 I CB -0.193 37.836 38.000 0.047 0.000 1.055 63 I HN 0.557 nan 8.210 nan 0.000 0.418 64 V N -1.847 118.061 119.914 -0.009 0.000 2.490 64 V HA -0.218 3.902 4.120 -0.001 0.000 0.250 64 V C 2.004 178.086 176.094 -0.020 0.000 1.061 64 V CA 2.144 64.444 62.300 -0.001 0.000 1.064 64 V CB -1.135 30.678 31.823 -0.016 0.000 0.670 64 V HN 0.367 nan 8.190 nan 0.000 0.461 65 D N -0.388 119.942 120.400 -0.117 0.000 2.120 65 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 65 D C 2.132 178.328 176.300 -0.174 0.000 0.972 65 D CA 1.829 55.714 54.000 -0.191 0.000 0.837 65 D CB -0.358 40.231 40.800 -0.352 0.000 0.989 65 D HN 0.610 nan 8.370 nan 0.000 0.469 66 Y N 1.376 121.606 120.300 -0.116 0.000 2.128 66 Y HA -0.153 4.397 4.550 -0.001 0.000 0.284 66 Y C 2.630 178.630 175.900 0.167 0.000 1.154 66 Y CA 0.612 58.636 58.100 -0.128 0.000 1.149 66 Y CB -0.417 37.840 38.460 -0.339 0.000 0.976 66 Y HN -0.097 nan 8.280 nan 0.000 0.505 67 L N -0.433 120.945 121.223 0.259 0.000 2.046 67 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 67 L C 1.795 178.771 176.870 0.177 0.000 1.077 67 L CA 1.246 56.221 54.840 0.225 0.000 0.747 67 L CB -0.431 41.746 42.059 0.197 0.000 0.896 67 L HN 0.202 nan 8.230 nan 0.000 0.432 68 D N -0.286 120.193 120.400 0.133 0.000 2.183 68 D HA -0.100 4.539 4.640 -0.001 0.000 0.203 68 D C 1.845 178.208 176.300 0.104 0.000 0.969 68 D CA 0.999 55.053 54.000 0.090 0.000 0.842 68 D CB 0.081 40.906 40.800 0.043 0.000 0.957 68 D HN 0.136 nan 8.370 nan 0.000 0.484 69 K N -0.269 120.243 120.400 0.187 0.000 2.358 69 K HA 0.177 4.496 4.320 -0.001 0.000 0.200 69 K C 0.851 177.546 176.600 0.157 0.000 1.030 69 K CA -0.343 56.063 56.287 0.198 0.000 1.097 69 K CB 0.433 33.091 32.500 0.264 0.000 0.862 69 K HN 0.210 nan 8.250 nan 0.000 0.534 70 M N 1.760 121.493 119.600 0.221 0.000 2.245 70 M HA -0.074 4.406 4.480 -0.001 0.000 0.335 70 M C 0.306 176.535 176.300 -0.118 0.000 1.155 70 M CA 0.659 55.986 55.300 0.045 0.000 1.055 70 M CB 0.363 33.067 32.600 0.172 0.000 1.670 70 M HN -0.121 nan 8.290 nan 0.000 0.447 71 K N 4.481 124.739 120.400 -0.237 0.000 2.339 71 K HA 0.187 4.506 4.320 -0.001 0.000 0.286 71 K C -0.806 175.733 176.600 -0.102 0.000 1.050 71 K CA -0.068 56.119 56.287 -0.167 0.000 0.956 71 K CB 0.600 32.976 32.500 -0.207 0.000 0.990 71 K HN 0.616 nan 8.250 nan 0.000 0.475 72 R N 1.794 122.244 120.500 -0.084 0.000 2.854 72 R HA 0.562 4.901 4.340 -0.001 0.000 0.271 72 R C 0.018 176.253 176.300 -0.109 0.000 0.994 72 R CA -1.236 54.806 56.100 -0.096 0.000 0.945 72 R CB 1.133 31.380 30.300 -0.088 0.000 1.194 72 R HN 0.549 nan 8.270 nan 0.000 0.476 73 G N 0.317 109.013 108.800 -0.173 0.000 2.543 73 G HA2 0.322 4.281 3.960 -0.001 0.000 0.290 73 G HA3 0.322 4.281 3.960 -0.001 0.000 0.290 73 G C -1.379 173.436 174.900 -0.142 0.000 1.310 73 G CA -1.314 43.674 45.100 -0.187 0.000 1.025 73 G HN 0.557 nan 8.290 nan 0.000 0.502 74 P HA 0.012 nan 4.420 nan 0.000 0.225 74 P C 0.180 177.436 177.300 -0.073 0.000 1.156 74 P CA 0.847 63.912 63.100 -0.059 0.000 0.787 74 P CB 0.474 32.163 31.700 -0.018 0.000 0.802 75 Q N 0.720 120.446 119.800 -0.124 0.000 2.413 75 Q HA 0.445 4.785 4.340 -0.001 0.000 0.258 75 Q C -0.044 175.832 176.000 -0.207 0.000 1.037 75 Q CA -0.297 55.435 55.803 -0.119 0.000 0.764 75 Q CB 0.743 29.444 28.738 -0.061 0.000 1.217 75 Q HN 0.281 nan 8.270 nan 0.000 0.490 76 I N -2.269 118.127 120.570 -0.289 0.000 3.023 76 I HA 0.717 4.887 4.170 -0.001 0.000 0.312 76 I C -0.562 175.237 176.117 -0.531 0.000 1.056 76 I CA -1.539 59.530 61.300 -0.384 0.000 1.033 76 I CB 1.552 39.322 38.000 -0.383 0.000 1.233 76 I HN 0.007 nan 8.210 nan 0.000 0.462 77 V N 3.776 123.369 119.914 -0.536 0.000 2.432 77 V HA 0.242 4.361 4.120 -0.001 0.000 0.271 77 V C 0.186 175.980 176.094 -0.500 0.000 1.046 77 V CA -0.255 61.653 62.300 -0.654 0.000 0.945 77 V CB 0.078 31.484 31.823 -0.695 0.000 0.992 77 V HN 0.597 nan 8.190 nan 0.000 0.471 78 H N 6.283 125.183 119.070 -0.283 0.000 2.615 78 H HA 0.141 4.697 4.556 -0.000 0.000 0.363 78 H C -1.537 173.645 175.328 -0.243 0.000 1.148 78 H CA -1.691 54.240 56.048 -0.195 0.000 1.401 78 H CB 1.053 30.730 29.762 -0.140 0.000 1.461 78 H HN 0.378 nan 8.280 nan 0.000 0.588 79 P HA -0.222 nan 4.420 nan 0.000 0.217 79 P C 1.510 178.678 177.300 -0.221 0.000 1.151 79 P CA 2.134 65.137 63.100 -0.161 0.000 0.849 79 P CB 0.190 31.929 31.700 0.065 0.000 0.787 80 K N -0.919 119.409 120.400 -0.121 0.000 2.147 80 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 80 K C 1.265 177.759 176.600 -0.178 0.000 1.049 80 K CA 1.736 57.944 56.287 -0.131 0.000 0.936 80 K CB -0.675 31.755 32.500 -0.116 0.000 0.722 80 K HN 0.079 nan 8.250 nan 0.000 0.446 81 D N 1.370 121.656 120.400 -0.190 0.000 2.149 81 D HA 0.000 4.640 4.640 -0.001 0.000 0.206 81 D C 2.140 178.270 176.300 -0.284 0.000 0.967 81 D CA 1.369 55.263 54.000 -0.176 0.000 0.848 81 D CB -0.239 40.499 40.800 -0.104 0.000 0.998 81 D HN 0.355 nan 8.370 nan 0.000 0.474 82 A N 1.562 124.094 122.820 -0.480 0.000 1.917 82 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 82 A C 2.337 179.513 177.584 -0.680 0.000 1.182 82 A CA 2.435 54.026 52.037 -0.744 0.000 0.633 82 A CB -0.762 17.411 19.000 -1.379 0.000 0.819 82 A HN 0.238 nan 8.150 nan 0.000 0.448 83 A N -0.541 121.937 122.820 -0.570 0.000 1.892 83 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 83 A C 2.060 179.565 177.584 -0.132 0.000 1.188 83 A CA 1.758 53.694 52.037 -0.168 0.000 0.631 83 A CB -0.506 18.454 19.000 -0.066 0.000 0.822 83 A HN 0.409 nan 8.150 nan 0.000 0.447 84 L N -0.524 120.583 121.223 -0.193 0.000 2.156 84 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 84 L C 2.439 179.257 176.870 -0.086 0.000 1.095 84 L CA 1.284 55.963 54.840 -0.269 0.000 0.770 84 L CB -1.119 40.738 42.059 -0.336 0.000 0.914 84 L HN 0.421 nan 8.230 nan 0.000 0.439 85 I N -1.038 119.532 120.570 0.000 0.000 2.127 85 I HA -0.296 3.874 4.170 -0.001 0.000 0.241 85 I C 2.507 178.656 176.117 0.052 0.000 1.075 85 I CA 0.964 62.329 61.300 0.108 0.000 1.334 85 I CB -0.294 37.645 38.000 -0.102 0.000 1.040 85 I HN -0.012 nan 8.210 nan 0.000 0.405 86 V N 0.918 120.821 119.914 -0.017 0.000 2.295 86 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 86 V C 2.654 178.739 176.094 -0.014 0.000 1.049 86 V CA 2.115 64.414 62.300 -0.002 0.000 1.024 86 V CB -0.938 30.963 31.823 0.130 0.000 0.648 86 V HN 0.509 nan 8.190 nan 0.000 0.447 87 A N -1.098 121.724 122.820 0.003 0.000 1.855 87 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 87 A C 2.094 179.738 177.584 0.101 0.000 1.191 87 A CA 1.824 53.892 52.037 0.051 0.000 0.613 87 A CB -0.677 18.354 19.000 0.052 0.000 0.829 87 A HN 0.547 nan 8.150 nan 0.000 0.442 88 Y N -0.814 119.305 120.300 -0.301 0.000 2.420 88 Y HA 0.267 4.816 4.550 -0.001 0.000 0.292 88 Y C 2.587 178.029 175.900 -0.763 0.000 1.119 88 Y CA -0.051 57.688 58.100 -0.602 0.000 1.229 88 Y CB -0.720 37.059 38.460 -1.135 0.000 1.026 88 Y HN 0.330 nan 8.280 nan 0.000 0.554 89 A N -0.708 121.850 122.820 -0.437 0.000 2.275 89 A HA 0.423 4.743 4.320 -0.001 0.000 0.212 89 A C 1.840 179.155 177.584 -0.448 0.000 1.201 89 A CA 0.574 52.053 52.037 -0.929 0.000 0.843 89 A CB -0.883 17.834 19.000 -0.471 0.000 0.873 89 A HN 0.441 nan 8.150 nan 0.000 0.492 90 G N 0.186 108.864 108.800 -0.203 0.000 2.295 90 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.287 90 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.287 90 G C 0.014 174.933 174.900 0.031 0.000 1.055 90 G CA 0.308 45.398 45.100 -0.017 0.000 0.922 90 G HN 0.516 nan 8.290 nan 0.000 0.503 91 I N 0.914 121.428 120.570 -0.093 0.000 2.598 91 I HA 0.275 4.445 4.170 -0.001 0.000 0.284 91 I C 0.696 176.836 176.117 0.038 0.000 1.140 91 I CA 0.516 61.764 61.300 -0.086 0.000 1.420 91 I CB 0.841 38.719 38.000 -0.204 0.000 1.387 91 I HN 0.197 nan 8.210 nan 0.000 0.553 92 S N 6.573 122.336 115.700 0.105 0.000 2.570 92 S HA 0.458 4.928 4.470 -0.001 0.000 0.286 92 S C -2.520 172.122 174.600 0.069 0.000 1.099 92 S CA -1.328 56.922 58.200 0.084 0.000 0.913 92 S CB 2.028 65.292 63.200 0.107 0.000 1.085 92 S HN 0.320 nan 8.310 nan 0.000 0.480 93 P HA 0.161 nan 4.420 nan 0.000 0.261 93 P C 0.920 178.247 177.300 0.044 0.000 1.173 93 P CA 1.465 64.580 63.100 0.025 0.000 0.760 93 P CB 0.077 31.785 31.700 0.014 0.000 0.783 94 G N 1.828 110.652 108.800 0.040 0.000 2.195 94 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.246 94 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.246 94 G C 0.079 175.031 174.900 0.087 0.000 0.984 94 G CA -0.283 44.845 45.100 0.047 0.000 0.633 94 G HN 0.488 nan 8.290 nan 0.000 0.525 95 D N -0.181 120.294 120.400 0.126 0.000 2.382 95 D HA 0.469 5.109 4.640 -0.001 0.000 0.240 95 D C -0.083 176.373 176.300 0.260 0.000 1.146 95 D CA 0.077 54.197 54.000 0.200 0.000 0.897 95 D CB 0.542 41.512 40.800 0.283 0.000 1.197 95 D HN 0.042 nan 8.370 nan 0.000 0.432 96 F N 2.276 122.272 119.950 0.076 0.000 2.388 96 F HA 0.466 4.993 4.527 -0.001 0.000 0.358 96 F C -0.795 175.064 175.800 0.098 0.000 1.122 96 F CA -1.313 56.726 58.000 0.066 0.000 1.056 96 F CB 0.098 39.124 39.000 0.043 0.000 1.155 96 F HN 0.149 nan 8.300 nan 0.000 0.461 97 I N 6.324 127.036 120.570 0.236 0.000 2.509 97 I HA 0.387 4.557 4.170 -0.001 0.000 0.293 97 I C -0.931 175.167 176.117 -0.031 0.000 1.020 97 I CA -1.133 60.206 61.300 0.065 0.000 1.088 97 I CB 2.164 40.244 38.000 0.133 0.000 1.267 97 I HN 0.177 nan 8.210 nan 0.000 0.430 98 V N 5.263 125.120 119.914 -0.096 0.000 2.394 98 V HA 0.361 4.481 4.120 -0.001 0.000 0.282 98 V C -0.202 175.897 176.094 0.008 0.000 1.031 98 V CA -0.356 61.931 62.300 -0.022 0.000 0.881 98 V CB 1.504 33.283 31.823 -0.074 0.000 0.982 98 V HN 0.860 nan 8.190 nan 0.000 0.451 99 E N 4.781 125.021 120.200 0.066 0.000 2.312 99 E HA 0.910 5.260 4.350 -0.001 0.000 0.267 99 E C -0.944 175.689 176.600 0.054 0.000 0.894 99 E CA -0.782 55.633 56.400 0.024 0.000 0.773 99 E CB 2.411 32.121 29.700 0.017 0.000 1.241 99 E HN 0.860 nan 8.360 nan 0.000 0.432 100 A N 1.604 124.418 122.820 -0.011 0.000 2.582 100 A HA 0.691 5.011 4.320 -0.001 0.000 0.297 100 A C -0.333 177.233 177.584 -0.030 0.000 1.059 100 A CA -0.412 51.623 52.037 -0.003 0.000 0.705 100 A CB 1.236 20.197 19.000 -0.065 0.000 1.279 100 A HN 0.877 nan 8.150 nan 0.000 0.404 101 G N -0.332 108.462 108.800 -0.011 0.000 2.504 101 G HA2 0.497 4.456 3.960 -0.001 0.000 0.288 101 G HA3 0.497 4.456 3.960 -0.001 0.000 0.288 101 G C 0.865 175.782 174.900 0.027 0.000 1.182 101 G CA 0.277 45.391 45.100 0.023 0.000 0.894 101 G HN 1.432 nan 8.290 nan 0.000 0.521 102 V N 1.552 121.499 119.914 0.056 0.000 2.515 102 V HA 0.182 4.302 4.120 -0.001 0.000 0.250 102 V C 2.157 178.258 176.094 0.012 0.000 1.058 102 V CA 2.944 65.271 62.300 0.045 0.000 1.064 102 V CB -1.061 30.805 31.823 0.071 0.000 0.675 102 V HN 1.797 nan 8.190 nan 0.000 0.461 103 G N -0.103 108.711 108.800 0.023 0.000 2.556 103 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.283 103 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.283 103 G C 0.867 175.676 174.900 -0.152 0.000 1.177 103 G CA 0.513 45.544 45.100 -0.115 0.000 0.978 103 G HN 0.684 nan 8.290 nan 0.000 0.554 104 S N 1.292 116.870 115.700 -0.203 0.000 2.562 104 S HA 0.374 4.843 4.470 -0.001 0.000 0.221 104 S C 1.959 176.543 174.600 -0.028 0.000 0.975 104 S CA 1.519 59.641 58.200 -0.129 0.000 0.918 104 S CB 0.213 63.315 63.200 -0.163 0.000 0.772 104 S HN 2.529 nan 8.310 nan 0.000 0.531 105 G N 0.875 109.665 108.800 -0.016 0.000 2.141 105 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.231 105 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.231 105 G C 0.824 175.753 174.900 0.050 0.000 0.984 105 G CA 0.349 45.475 45.100 0.043 0.000 0.660 105 G HN 0.611 nan 8.290 nan 0.000 0.525 106 A N -0.332 122.485 122.820 -0.006 0.000 1.873 106 A HA 0.296 4.616 4.320 -0.001 0.000 0.215 106 A C 2.362 179.964 177.584 0.030 0.000 1.186 106 A CA 2.244 54.288 52.037 0.012 0.000 0.616 106 A CB -0.301 18.654 19.000 -0.076 0.000 0.823 106 A HN 1.292 nan 8.150 nan 0.000 0.442 107 L N 0.070 121.259 121.223 -0.056 0.000 2.017 107 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 107 L C 2.447 179.341 176.870 0.041 0.000 1.073 107 L CA 2.876 57.678 54.840 -0.062 0.000 0.745 107 L CB -1.238 40.724 42.059 -0.162 0.000 0.894 107 L HN 0.407 nan 8.230 nan 0.000 0.432 108 T N 0.147 114.721 114.554 0.034 0.000 2.665 108 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 108 T C 2.022 176.772 174.700 0.084 0.000 1.035 108 T CA 1.911 64.046 62.100 0.058 0.000 1.151 108 T CB -0.449 68.462 68.868 0.072 0.000 0.862 108 T HN 0.303 nan 8.240 nan 0.000 0.438 109 L N -0.454 120.860 121.223 0.151 0.000 2.012 109 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 109 L C 2.326 179.282 176.870 0.143 0.000 1.073 109 L CA 1.579 56.556 54.840 0.228 0.000 0.748 109 L CB -0.597 41.638 42.059 0.293 0.000 0.891 109 L HN 0.213 nan 8.230 nan 0.000 0.431 110 F N 0.623 120.583 119.950 0.016 0.000 2.069 110 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 110 F C 2.340 178.090 175.800 -0.084 0.000 1.113 110 F CA 1.607 59.595 58.000 -0.021 0.000 1.214 110 F CB -0.060 38.918 39.000 -0.036 0.000 0.978 110 F HN -0.108 nan 8.300 nan 0.000 0.474 111 L N -0.483 120.850 121.223 0.185 0.000 2.056 111 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 111 L C 2.764 179.565 176.870 -0.116 0.000 1.078 111 L CA 1.049 55.923 54.840 0.057 0.000 0.749 111 L CB -1.218 40.869 42.059 0.047 0.000 0.901 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 A N 0.170 122.849 122.820 -0.236 0.000 1.902 112 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 112 A C 2.179 179.305 177.584 -0.764 0.000 1.181 112 A CA 2.069 53.804 52.037 -0.503 0.000 0.623 112 A CB -0.849 17.735 19.000 -0.693 0.000 0.818 112 A HN 0.539 nan 8.150 nan 0.000 0.443 113 N N 0.035 118.265 118.700 -0.783 0.000 2.084 113 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 113 N C 1.671 177.004 175.510 -0.295 0.000 1.030 113 N CA 1.800 54.538 53.050 -0.521 0.000 0.849 113 N CB -0.168 38.178 38.487 -0.234 0.000 1.012 113 N HN 0.349 nan 8.380 nan 0.000 0.423 114 I N 1.767 122.186 120.570 -0.251 0.000 2.226 114 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 114 I C 2.506 178.568 176.117 -0.092 0.000 1.100 114 I CA 0.903 62.116 61.300 -0.145 0.000 1.374 114 I CB -1.411 36.539 38.000 -0.084 0.000 1.057 114 I HN 0.128 nan 8.210 nan 0.000 0.413 115 V N -0.776 119.079 119.914 -0.098 0.000 3.041 115 V HA 0.357 4.477 4.120 -0.001 0.000 0.260 115 V C 1.189 177.250 176.094 -0.055 0.000 1.105 115 V CA 0.396 62.673 62.300 -0.039 0.000 1.125 115 V CB -1.300 30.526 31.823 0.006 0.000 0.730 115 V HN 0.538 nan 8.190 nan 0.000 0.479 116 G N 0.899 109.634 108.800 -0.109 0.000 2.855 116 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.352 116 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.352 116 G C -1.197 173.671 174.900 -0.054 0.000 1.415 116 G CA -0.065 44.991 45.100 -0.074 0.000 0.871 116 G HN 0.381 nan 8.290 nan 0.000 0.543 117 P HA 0.034 nan 4.420 nan 0.000 0.223 117 P C 0.997 178.294 177.300 -0.006 0.000 1.151 117 P CA 1.537 64.639 63.100 0.002 0.000 0.787 117 P CB 0.117 31.828 31.700 0.019 0.000 0.788 118 E N -0.428 119.766 120.200 -0.010 0.000 2.474 118 E HA 0.204 4.554 4.350 -0.001 0.000 0.195 118 E C 1.277 177.868 176.600 -0.015 0.000 1.039 118 E CA -0.084 56.307 56.400 -0.014 0.000 0.881 118 E CB -0.386 29.309 29.700 -0.009 0.000 0.970 118 E HN 0.195 nan 8.360 nan 0.000 0.486 119 G N 0.137 108.932 108.800 -0.008 0.000 2.547 119 G HA2 0.493 4.453 3.960 -0.001 0.000 0.291 119 G HA3 0.493 4.453 3.960 -0.001 0.000 0.291 119 G C -0.255 174.652 174.900 0.012 0.000 1.211 119 G CA -0.559 44.550 45.100 0.016 0.000 0.950 119 G HN -0.106 nan 8.290 nan 0.000 0.504 120 R N -1.191 119.353 120.500 0.074 0.000 2.651 120 R HA 0.517 4.856 4.340 -0.001 0.000 0.278 120 R C -1.540 174.892 176.300 0.220 0.000 1.010 120 R CA -0.645 55.515 56.100 0.101 0.000 0.896 120 R CB 2.015 32.321 30.300 0.009 0.000 1.211 120 R HN 0.333 nan 8.270 nan 0.000 0.456 121 V N 2.187 122.194 119.914 0.155 0.000 2.540 121 V HA 0.475 4.595 4.120 -0.001 0.000 0.302 121 V C -0.287 175.902 176.094 0.157 0.000 1.035 121 V CA -0.905 61.489 62.300 0.156 0.000 0.873 121 V CB 2.301 34.170 31.823 0.076 0.000 0.992 121 V HN 0.410 nan 8.190 nan 0.000 0.428 122 V N 3.524 123.546 119.914 0.181 0.000 2.378 122 V HA 0.496 4.615 4.120 -0.001 0.000 0.288 122 V C 0.016 176.192 176.094 0.136 0.000 1.016 122 V CA -0.204 62.178 62.300 0.136 0.000 0.840 122 V CB 1.837 33.771 31.823 0.184 0.000 0.994 122 V HN 0.926 nan 8.190 nan 0.000 0.431 123 S N 4.662 120.407 115.700 0.076 0.000 2.449 123 S HA 0.675 5.145 4.470 -0.001 0.000 0.310 123 S C -0.850 173.801 174.600 0.085 0.000 1.096 123 S CA -0.499 57.772 58.200 0.118 0.000 1.095 123 S CB 0.784 64.030 63.200 0.077 0.000 1.007 123 S HN 0.556 nan 8.310 nan 0.000 0.474 124 Y N 1.591 121.875 120.300 -0.027 0.000 2.320 124 Y HA 0.592 5.141 4.550 -0.001 0.000 0.324 124 Y C 0.608 176.483 175.900 -0.041 0.000 1.190 124 Y CA -0.469 57.605 58.100 -0.043 0.000 1.215 124 Y CB 1.078 39.501 38.460 -0.063 0.000 1.221 124 Y HN 0.557 nan 8.280 nan 0.000 0.486 125 E N 2.137 122.393 120.200 0.095 0.000 2.352 125 E HA 0.293 4.643 4.350 -0.001 0.000 0.280 125 E C -0.701 175.910 176.600 0.019 0.000 0.930 125 E CA -0.519 55.916 56.400 0.058 0.000 0.765 125 E CB 1.102 30.840 29.700 0.064 0.000 1.219 125 E HN 0.574 nan 8.360 nan 0.000 0.434 126 I N -0.595 119.976 120.570 0.002 0.000 4.070 126 I HA 0.471 4.641 4.170 -0.001 0.000 0.328 126 I C 0.368 176.450 176.117 -0.059 0.000 1.298 126 I CA -0.423 60.859 61.300 -0.030 0.000 1.173 126 I CB 0.443 38.418 38.000 -0.043 0.000 1.051 126 I HN 0.043 nan 8.210 nan 0.000 0.409 127 R N 2.176 122.628 120.500 -0.080 0.000 2.229 127 R HA 0.233 4.573 4.340 -0.001 0.000 0.332 127 R C 0.328 176.540 176.300 -0.147 0.000 0.989 127 R CA -0.370 55.608 56.100 -0.203 0.000 0.842 127 R CB 1.373 31.365 30.300 -0.514 0.000 1.119 127 R HN 0.165 nan 8.270 nan 0.000 0.456 128 E N 1.404 121.533 120.200 -0.118 0.000 2.150 128 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 128 E C 1.069 177.656 176.600 -0.023 0.000 0.985 128 E CA 1.360 57.726 56.400 -0.056 0.000 0.814 128 E CB -0.033 29.639 29.700 -0.047 0.000 0.752 128 E HN 0.615 nan 8.360 nan 0.000 0.466 129 D N 0.622 120.973 120.400 -0.083 0.000 2.144 129 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 129 D C 1.784 178.188 176.300 0.173 0.000 0.978 129 D CA 0.884 54.884 54.000 -0.000 0.000 0.833 129 D CB -0.790 39.976 40.800 -0.057 0.000 0.961 129 D HN 0.356 nan 8.370 nan 0.000 0.470 130 F N 1.356 121.320 119.950 0.022 0.000 2.163 130 F HA 0.050 4.577 4.527 -0.001 0.000 0.297 130 F C 2.923 178.749 175.800 0.042 0.000 1.094 130 F CA 0.342 58.357 58.000 0.025 0.000 1.290 130 F CB -0.124 38.884 39.000 0.013 0.000 1.017 130 F HN 0.008 nan 8.300 nan 0.000 0.483 131 A N 0.700 123.647 122.820 0.211 0.000 1.892 131 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 131 A C 2.024 179.722 177.584 0.190 0.000 1.188 131 A CA 2.235 54.354 52.037 0.137 0.000 0.631 131 A CB -0.671 18.351 19.000 0.036 0.000 0.822 131 A HN 0.255 nan 8.150 nan 0.000 0.447 132 K N -0.288 120.231 120.400 0.198 0.000 2.057 132 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 132 K C 1.771 178.519 176.600 0.248 0.000 1.049 132 K CA 1.586 58.042 56.287 0.282 0.000 0.931 132 K CB -0.643 31.982 32.500 0.209 0.000 0.714 132 K HN 0.334 nan 8.250 nan 0.000 0.440 133 L N 0.512 121.848 121.223 0.188 0.000 2.012 133 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 133 L C 2.162 179.103 176.870 0.118 0.000 1.073 133 L CA 2.378 57.291 54.840 0.122 0.000 0.748 133 L CB -1.109 41.017 42.059 0.111 0.000 0.891 133 L HN 0.234 nan 8.230 nan 0.000 0.431 134 A N -1.283 121.630 122.820 0.156 0.000 1.902 134 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 134 A C 2.125 179.850 177.584 0.236 0.000 1.181 134 A CA 1.701 53.832 52.037 0.157 0.000 0.623 134 A CB -1.499 17.584 19.000 0.139 0.000 0.818 134 A HN 0.766 nan 8.150 nan 0.000 0.443 135 W N 1.298 122.629 121.300 0.053 0.000 2.335 135 W HA -0.144 4.516 4.660 -0.001 0.000 0.311 135 W C 1.933 178.487 176.519 0.059 0.000 1.213 135 W CA 1.813 59.189 57.345 0.052 0.000 1.274 135 W CB -0.280 29.203 29.460 0.038 0.000 1.148 135 W HN 0.362 nan 8.180 nan 0.000 0.498 136 E N 0.260 120.457 120.200 -0.005 0.000 2.097 136 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 136 E C 1.793 178.377 176.600 -0.026 0.000 1.000 136 E CA 1.613 57.922 56.400 -0.152 0.000 0.804 136 E CB -0.978 28.651 29.700 -0.118 0.000 0.740 136 E HN 0.392 nan 8.360 nan 0.000 0.454 137 N N 0.908 119.639 118.700 0.051 0.000 2.120 137 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 137 N C 2.158 177.815 175.510 0.245 0.000 1.024 137 N CA 1.205 54.364 53.050 0.183 0.000 0.852 137 N CB -0.362 38.217 38.487 0.152 0.000 1.003 137 N HN 0.339 nan 8.380 nan 0.000 0.424 138 I N 0.207 120.880 120.570 0.170 0.000 2.252 138 I HA -0.144 4.026 4.170 -0.001 0.000 0.245 138 I C 1.822 177.965 176.117 0.044 0.000 1.102 138 I CA 1.448 62.842 61.300 0.157 0.000 1.385 138 I CB -0.125 38.018 38.000 0.237 0.000 1.064 138 I HN -0.118 nan 8.210 nan 0.000 0.414 139 K N 0.029 120.422 120.400 -0.012 0.000 2.032 139 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 139 K C 1.903 178.463 176.600 -0.066 0.000 1.048 139 K CA 2.258 58.491 56.287 -0.090 0.000 0.927 139 K CB -0.673 31.676 32.500 -0.251 0.000 0.712 139 K HN 0.603 nan 8.250 nan 0.000 0.441 140 W N 1.554 122.726 121.300 -0.212 0.000 2.335 140 W HA -0.222 4.438 4.660 -0.001 0.000 0.311 140 W C 1.956 178.269 176.519 -0.343 0.000 1.213 140 W CA 2.080 59.317 57.345 -0.180 0.000 1.274 140 W CB -0.354 29.050 29.460 -0.094 0.000 1.148 140 W HN 0.057 nan 8.180 nan 0.000 0.498 141 A N 0.047 122.496 122.820 -0.618 0.000 2.209 141 A HA 0.302 4.622 4.320 -0.001 0.000 0.212 141 A C 1.816 178.517 177.584 -1.473 0.000 1.158 141 A CA 1.355 52.429 52.037 -1.605 0.000 0.742 141 A CB -1.213 17.054 19.000 -1.222 0.000 0.790 141 A HN 1.090 nan 8.150 nan 0.000 0.472 142 G N -2.156 106.168 108.800 -0.794 0.000 2.132 142 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.228 142 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.228 142 G C 0.299 174.995 174.900 -0.340 0.000 1.000 142 G CA 0.306 45.081 45.100 -0.543 0.000 0.693 142 G HN 0.575 nan 8.290 nan 0.000 0.515 143 F N -0.282 119.587 119.950 -0.136 0.000 2.654 143 F HA 0.237 4.764 4.527 -0.001 0.000 0.303 143 F C 1.824 177.622 175.800 -0.003 0.000 1.099 143 F CA -0.018 57.941 58.000 -0.069 0.000 1.270 143 F CB 0.562 39.522 39.000 -0.067 0.000 1.024 143 F HN 0.191 nan 8.300 nan 0.000 0.548 144 D N 1.341 121.836 120.400 0.158 0.000 2.221 144 D HA -0.214 4.426 4.640 -0.001 0.000 0.204 144 D C 1.911 178.294 176.300 0.138 0.000 0.982 144 D CA 1.752 55.852 54.000 0.167 0.000 0.857 144 D CB 0.012 40.897 40.800 0.142 0.000 0.934 144 D HN 0.367 nan 8.370 nan 0.000 0.475 145 D N -0.023 120.443 120.400 0.110 0.000 2.218 145 D HA -0.214 4.425 4.640 -0.001 0.000 0.204 145 D C 1.741 178.081 176.300 0.066 0.000 0.976 145 D CA 0.795 54.842 54.000 0.079 0.000 0.853 145 D CB -0.294 40.546 40.800 0.067 0.000 0.939 145 D HN 0.480 nan 8.370 nan 0.000 0.481 146 R N 0.227 120.775 120.500 0.079 0.000 2.446 146 R HA 0.302 4.642 4.340 -0.001 0.000 0.254 146 R C -0.069 176.260 176.300 0.048 0.000 0.918 146 R CA -0.196 55.927 56.100 0.039 0.000 1.069 146 R CB 0.648 30.948 30.300 -0.000 0.000 1.194 146 R HN -0.060 nan 8.270 nan 0.000 0.534 147 V N 1.659 121.623 119.914 0.083 0.000 2.459 147 V HA 0.411 4.531 4.120 -0.001 0.000 0.295 147 V C -0.486 175.659 176.094 0.086 0.000 1.029 147 V CA -0.516 61.838 62.300 0.090 0.000 0.874 147 V CB 1.902 33.799 31.823 0.123 0.000 0.985 147 V HN 0.154 nan 8.190 nan 0.000 0.438 148 T N 5.691 120.277 114.554 0.053 0.000 2.824 148 T HA 0.633 4.983 4.350 -0.001 0.000 0.282 148 T C -0.392 174.284 174.700 -0.040 0.000 0.993 148 T CA -0.204 61.894 62.100 -0.002 0.000 0.967 148 T CB 1.226 70.081 68.868 -0.022 0.000 0.960 148 T HN 0.381 nan 8.240 nan 0.000 0.441 149 I N 3.325 123.838 120.570 -0.095 0.000 2.331 149 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 149 I C 0.289 176.282 176.117 -0.206 0.000 0.998 149 I CA -0.612 60.614 61.300 -0.122 0.000 1.267 149 I CB 1.046 38.989 38.000 -0.096 0.000 1.386 149 I HN 0.294 nan 8.210 nan 0.000 0.476 150 K N 6.054 126.302 120.400 -0.254 0.000 2.235 150 K HA 0.405 4.724 4.320 -0.001 0.000 0.266 150 K C -0.790 175.681 176.600 -0.214 0.000 0.980 150 K CA -0.888 55.209 56.287 -0.316 0.000 0.849 150 K CB 2.099 34.243 32.500 -0.593 0.000 1.098 150 K HN 0.347 nan 8.250 nan 0.000 0.445 151 L N 4.340 125.466 121.223 -0.162 0.000 2.375 151 L HA 0.226 4.566 4.340 -0.001 0.000 0.276 151 L C -0.759 176.069 176.870 -0.071 0.000 1.162 151 L CA 0.747 55.528 54.840 -0.098 0.000 0.991 151 L CB -0.532 41.471 42.059 -0.093 0.000 1.315 151 L HN 0.533 nan 8.230 nan 0.000 0.431 152 K N 1.930 122.314 120.400 -0.027 0.000 2.578 152 K HA 0.220 4.540 4.320 -0.001 0.000 0.269 152 K C -1.691 174.982 176.600 0.121 0.000 0.941 152 K CA -0.740 55.571 56.287 0.040 0.000 0.847 152 K CB 1.371 33.894 32.500 0.037 0.000 1.397 152 K HN 0.247 nan 8.250 nan 0.000 0.422 153 D N 4.198 124.636 120.400 0.064 0.000 2.339 153 D HA 0.093 4.733 4.640 -0.001 0.000 0.241 153 D C 0.802 177.074 176.300 -0.047 0.000 1.183 153 D CA -0.052 53.934 54.000 -0.023 0.000 0.859 153 D CB 0.902 41.685 40.800 -0.027 0.000 1.067 153 D HN 0.623 nan 8.370 nan 0.000 0.484 154 I N 4.137 124.598 120.570 -0.182 0.000 2.756 154 I HA -0.226 3.943 4.170 -0.001 0.000 0.262 154 I C 1.111 177.175 176.117 -0.088 0.000 1.225 154 I CA 0.659 61.765 61.300 -0.323 0.000 1.472 154 I CB 0.062 37.743 38.000 -0.531 0.000 1.094 154 I HN 0.513 nan 8.210 nan 0.000 0.454 155 Y N 0.276 120.578 120.300 0.004 0.000 2.483 155 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 155 Y C 2.155 178.132 175.900 0.129 0.000 1.143 155 Y CA -0.079 58.078 58.100 0.095 0.000 1.289 155 Y CB -0.017 38.482 38.460 0.066 0.000 0.983 155 Y HN 0.199 nan 8.280 nan 0.000 0.556 156 E N 0.093 120.365 120.200 0.121 0.000 2.442 156 E HA 0.190 4.540 4.350 -0.001 0.000 0.195 156 E C 0.949 177.407 176.600 -0.235 0.000 1.030 156 E CA 0.613 57.029 56.400 0.028 0.000 0.869 156 E CB 0.500 30.218 29.700 0.031 0.000 0.857 156 E HN 0.459 nan 8.360 nan 0.000 0.505 157 G N 0.380 108.866 108.800 -0.523 0.000 2.321 157 G HA2 0.111 4.071 3.960 -0.001 0.000 0.339 157 G HA3 0.111 4.071 3.960 -0.001 0.000 0.339 157 G C -1.319 173.318 174.900 -0.437 0.000 1.518 157 G CA -1.001 43.578 45.100 -0.869 0.000 0.994 157 G HN 0.006 nan 8.290 nan 0.000 0.668 158 I N 0.729 121.102 120.570 -0.327 0.000 2.362 158 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 158 I C 1.205 177.322 176.117 -0.001 0.000 0.994 158 I CA -0.580 60.636 61.300 -0.140 0.000 1.158 158 I CB 1.944 39.876 38.000 -0.113 0.000 1.315 158 I HN 0.784 nan 8.210 nan 0.000 0.451 159 E N 3.899 124.169 120.200 0.116 0.000 2.107 159 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 159 E C 0.182 176.846 176.600 0.108 0.000 0.982 159 E CA 1.102 57.564 56.400 0.104 0.000 0.809 159 E CB 0.254 30.029 29.700 0.124 0.000 0.756 159 E HN 0.519 nan 8.360 nan 0.000 0.459 160 E N 0.914 121.195 120.200 0.134 0.000 2.404 160 E HA 0.188 4.538 4.350 -0.001 0.000 0.261 160 E C -0.511 176.143 176.600 0.090 0.000 1.074 160 E CA 0.467 56.957 56.400 0.149 0.000 0.917 160 E CB 0.804 30.559 29.700 0.091 0.000 0.965 160 E HN 0.145 nan 8.360 nan 0.000 0.433 161 E N 1.011 121.306 120.200 0.159 0.000 2.312 161 E HA 0.319 4.668 4.350 -0.001 0.000 0.267 161 E C -0.896 175.797 176.600 0.155 0.000 0.894 161 E CA -0.907 55.563 56.400 0.117 0.000 0.773 161 E CB 1.304 31.069 29.700 0.108 0.000 1.241 161 E HN 0.482 nan 8.360 nan 0.000 0.432 162 N N -0.190 118.564 118.700 0.090 0.000 2.725 162 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 162 N C -0.373 175.203 175.510 0.110 0.000 1.031 162 N CA 0.533 53.640 53.050 0.095 0.000 0.720 162 N CB -1.269 37.290 38.487 0.120 0.000 0.930 162 N HN 0.256 nan 8.380 nan 0.000 0.543 163 V N -2.279 117.605 119.914 -0.050 0.000 2.732 163 V HA 0.202 4.322 4.120 -0.001 0.000 0.297 163 V C 1.127 177.145 176.094 -0.126 0.000 1.060 163 V CA -0.073 62.077 62.300 -0.250 0.000 1.038 163 V CB 1.517 32.971 31.823 -0.615 0.000 1.003 163 V HN 0.146 nan 8.190 nan 0.000 0.481 164 D N 1.589 121.911 120.400 -0.129 0.000 2.162 164 D HA 0.041 4.681 4.640 -0.001 0.000 0.203 164 D C 0.209 176.166 176.300 -0.571 0.000 0.967 164 D CA 1.568 55.385 54.000 -0.306 0.000 0.840 164 D CB 0.053 40.691 40.800 -0.270 0.000 0.972 164 D HN 0.780 nan 8.370 nan 0.000 0.482 165 H N -0.907 118.205 119.070 0.071 0.000 2.954 165 H HA 0.346 4.901 4.556 -0.001 0.000 0.361 165 H C -0.944 174.391 175.328 0.011 0.000 1.122 165 H CA -0.532 55.580 56.048 0.107 0.000 1.217 165 H CB 1.933 31.765 29.762 0.118 0.000 1.776 165 H HN -0.277 nan 8.280 nan 0.000 0.533 166 V N 4.612 124.605 119.914 0.131 0.000 2.384 166 V HA 0.379 4.499 4.120 -0.001 0.000 0.287 166 V C 0.202 176.215 176.094 -0.135 0.000 1.020 166 V CA -0.453 61.846 62.300 -0.002 0.000 0.850 166 V CB 1.408 33.252 31.823 0.035 0.000 0.987 166 V HN 0.513 nan 8.190 nan 0.000 0.436 167 I N 6.395 126.879 120.570 -0.144 0.000 2.439 167 I HA 0.489 4.659 4.170 -0.001 0.000 0.285 167 I C -0.834 175.163 176.117 -0.201 0.000 1.021 167 I CA -0.294 60.889 61.300 -0.195 0.000 1.091 167 I CB 1.677 39.608 38.000 -0.115 0.000 1.242 167 I HN 0.342 nan 8.210 nan 0.000 0.439 168 L N 5.607 126.670 121.223 -0.267 0.000 2.362 168 L HA 0.560 4.900 4.340 -0.001 0.000 0.275 168 L C -0.889 175.928 176.870 -0.090 0.000 0.998 168 L CA -0.495 54.237 54.840 -0.180 0.000 0.820 168 L CB 2.005 43.931 42.059 -0.222 0.000 1.270 168 L HN 0.481 nan 8.230 nan 0.000 0.415 169 D N 4.340 124.718 120.400 -0.036 0.000 2.405 169 D HA 0.492 5.132 4.640 -0.001 0.000 0.264 169 D C -1.338 174.993 176.300 0.050 0.000 1.240 169 D CA -0.007 54.020 54.000 0.043 0.000 0.893 169 D CB 0.649 41.416 40.800 -0.055 0.000 1.198 169 D HN 0.298 nan 8.370 nan 0.000 0.514 170 L N 3.158 124.429 121.223 0.080 0.000 2.409 170 L HA 0.428 4.767 4.340 -0.001 0.000 0.262 170 L C -1.558 175.398 176.870 0.143 0.000 0.992 170 L CA -2.128 52.773 54.840 0.102 0.000 0.817 170 L CB 2.647 44.785 42.059 0.132 0.000 1.350 170 L HN 0.041 nan 8.230 nan 0.000 0.411 171 P HA -0.101 nan 4.420 nan 0.000 0.218 171 P C -0.345 177.035 177.300 0.134 0.000 1.148 171 P CA 1.253 64.440 63.100 0.145 0.000 0.822 171 P CB 0.293 32.082 31.700 0.148 0.000 0.784 172 Q N -0.947 118.970 119.800 0.194 0.000 3.122 172 Q HA 0.171 4.511 4.340 -0.001 0.000 0.282 172 Q C -1.923 174.130 176.000 0.089 0.000 0.947 172 Q CA -1.529 54.310 55.803 0.061 0.000 0.812 172 Q CB 1.071 29.726 28.738 -0.138 0.000 1.333 172 Q HN 0.230 nan 8.270 nan 0.000 0.430 173 P HA -0.244 nan 4.420 nan 0.000 0.222 173 P C 1.047 178.435 177.300 0.146 0.000 1.147 173 P CA 1.234 64.443 63.100 0.182 0.000 0.790 173 P CB 0.338 32.137 31.700 0.165 0.000 0.780 174 E N 1.572 121.782 120.200 0.016 0.000 2.209 174 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 174 E C 1.574 178.077 176.600 -0.161 0.000 0.993 174 E CA 1.042 57.387 56.400 -0.092 0.000 0.819 174 E CB -0.910 28.736 29.700 -0.091 0.000 0.745 174 E HN 0.309 nan 8.360 nan 0.000 0.477 175 R N 0.614 121.001 120.500 -0.189 0.000 2.339 175 R HA 0.082 4.422 4.340 -0.001 0.000 0.199 175 R C 1.438 177.679 176.300 -0.097 0.000 1.018 175 R CA 0.514 56.456 56.100 -0.262 0.000 1.036 175 R CB 0.216 30.127 30.300 -0.648 0.000 0.899 175 R HN 0.080 nan 8.270 nan 0.000 0.473 176 V N -1.204 118.709 119.914 -0.002 0.000 3.604 176 V HA -0.005 4.115 4.120 -0.001 0.000 0.277 176 V C 1.871 177.931 176.094 -0.056 0.000 1.399 176 V CA 0.243 62.601 62.300 0.097 0.000 1.034 176 V CB 0.898 32.881 31.823 0.265 0.000 0.824 176 V HN -0.004 nan 8.190 nan 0.000 0.439 177 V N 0.868 120.590 119.914 -0.319 0.000 2.287 177 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 177 V C 2.471 178.152 176.094 -0.688 0.000 1.053 177 V CA 2.802 64.686 62.300 -0.694 0.000 1.027 177 V CB -0.385 30.878 31.823 -0.934 0.000 0.646 177 V HN 0.687 nan 8.190 nan 0.000 0.447 178 E N -0.856 118.819 120.200 -0.875 0.000 2.051 178 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 178 E C 2.271 178.682 176.600 -0.315 0.000 0.991 178 E CA 1.465 57.422 56.400 -0.739 0.000 0.799 178 E CB -0.104 29.284 29.700 -0.520 0.000 0.748 178 E HN 0.719 nan 8.360 nan 0.000 0.449 179 H N -0.249 118.737 119.070 -0.140 0.000 2.353 179 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 179 H C 1.984 177.297 175.328 -0.025 0.000 1.090 179 H CA 1.395 57.408 56.048 -0.059 0.000 1.327 179 H CB -0.600 29.137 29.762 -0.042 0.000 1.383 179 H HN 0.333 nan 8.280 nan 0.000 0.508 180 A N 1.187 124.081 122.820 0.123 0.000 1.930 180 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 180 A C 2.713 180.385 177.584 0.148 0.000 1.175 180 A CA 1.547 53.697 52.037 0.188 0.000 0.627 180 A CB -0.785 18.469 19.000 0.423 0.000 0.815 180 A HN 0.428 nan 8.150 nan 0.000 0.443 181 A N -0.042 122.821 122.820 0.071 0.000 1.908 181 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 181 A C 2.142 179.723 177.584 -0.004 0.000 1.181 181 A CA 2.103 54.107 52.037 -0.055 0.000 0.627 181 A CB -0.436 18.450 19.000 -0.190 0.000 0.818 181 A HN 0.569 nan 8.150 nan 0.000 0.445 182 K N -0.584 119.832 120.400 0.027 0.000 2.062 182 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 182 K C 2.114 178.740 176.600 0.043 0.000 1.051 182 K CA 1.070 57.389 56.287 0.052 0.000 0.941 182 K CB -0.282 32.261 32.500 0.071 0.000 0.719 182 K HN 0.350 nan 8.250 nan 0.000 0.440 183 A N 1.282 124.128 122.820 0.044 0.000 1.929 183 A HA 0.071 4.391 4.320 -0.001 0.000 0.216 183 A C 0.990 178.576 177.584 0.004 0.000 1.176 183 A CA 0.422 52.472 52.037 0.022 0.000 0.628 183 A CB -0.309 18.695 19.000 0.006 0.000 0.816 183 A HN 0.249 nan 8.150 nan 0.000 0.444 184 L N 1.356 122.590 121.223 0.019 0.000 2.426 184 L HA 0.119 4.459 4.340 -0.001 0.000 0.271 184 L C 0.681 177.544 176.870 -0.011 0.000 1.169 184 L CA -0.526 54.318 54.840 0.006 0.000 0.836 184 L CB 0.766 42.857 42.059 0.052 0.000 1.112 184 L HN 0.436 nan 8.230 nan 0.000 0.465 185 K N 3.052 123.442 120.400 -0.017 0.000 2.230 185 K HA 0.303 4.622 4.320 -0.001 0.000 0.253 185 K C -2.493 174.084 176.600 -0.039 0.000 1.008 185 K CA -1.737 54.540 56.287 -0.016 0.000 0.910 185 K CB -0.307 32.194 32.500 0.003 0.000 0.994 185 K HN 0.182 nan 8.250 nan 0.000 0.495 186 P HA -0.083 nan 4.420 nan 0.000 0.260 186 P C 0.569 177.835 177.300 -0.057 0.000 1.172 186 P CA 1.498 64.563 63.100 -0.058 0.000 0.760 186 P CB 0.272 31.946 31.700 -0.043 0.000 0.773 187 G N 2.176 110.922 108.800 -0.089 0.000 2.179 187 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.260 187 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.260 187 G C 0.659 175.483 174.900 -0.127 0.000 0.977 187 G CA -0.129 44.908 45.100 -0.105 0.000 0.641 187 G HN 0.888 nan 8.290 nan 0.000 0.533 188 G N -0.644 108.103 108.800 -0.088 0.000 2.606 188 G HA2 0.514 4.474 3.960 -0.001 0.000 0.252 188 G HA3 0.514 4.474 3.960 -0.001 0.000 0.252 188 G C -0.428 174.466 174.900 -0.010 0.000 1.206 188 G CA -0.439 44.632 45.100 -0.049 0.000 0.861 188 G HN 0.281 nan 8.290 nan 0.000 0.561 189 F N -0.523 119.564 119.950 0.229 0.000 2.443 189 F HA 0.440 4.967 4.527 -0.001 0.000 0.335 189 F C -0.029 175.988 175.800 0.361 0.000 1.104 189 F CA -0.643 57.586 58.000 0.382 0.000 1.013 189 F CB 2.003 41.296 39.000 0.489 0.000 1.136 189 F HN 0.400 nan 8.300 nan 0.000 0.470 190 F N 4.038 124.202 119.950 0.357 0.000 2.411 190 F HA 0.687 5.213 4.527 -0.001 0.000 0.350 190 F C -1.040 174.827 175.800 0.113 0.000 1.114 190 F CA -0.623 57.476 58.000 0.164 0.000 1.135 190 F CB 0.650 39.621 39.000 -0.049 0.000 1.120 190 F HN 0.111 nan 8.300 nan 0.000 0.495 191 V N 5.127 124.765 119.914 -0.461 0.000 2.760 191 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 191 V C -0.769 174.928 176.094 -0.663 0.000 1.077 191 V CA -0.752 61.254 62.300 -0.490 0.000 0.910 191 V CB 1.399 32.981 31.823 -0.402 0.000 1.008 191 V HN 1.020 nan 8.190 nan 0.000 0.424 192 A N 3.674 126.202 122.820 -0.486 0.000 2.398 192 A HA 0.771 5.091 4.320 -0.001 0.000 0.301 192 A C -1.702 175.806 177.584 -0.127 0.000 1.041 192 A CA -0.535 51.321 52.037 -0.301 0.000 0.711 192 A CB 1.292 20.171 19.000 -0.202 0.000 1.240 192 A HN 0.997 nan 8.150 nan 0.000 0.420 193 Y N 2.510 122.698 120.300 -0.186 0.000 2.328 193 Y HA 0.600 5.150 4.550 -0.001 0.000 0.337 193 Y C 0.123 175.998 175.900 -0.042 0.000 1.008 193 Y CA 0.224 58.250 58.100 -0.122 0.000 1.129 193 Y CB 1.553 39.923 38.460 -0.151 0.000 1.185 193 Y HN 0.764 nan 8.280 nan 0.000 0.476 194 T N 4.704 119.006 114.554 -0.420 0.000 3.011 194 T HA 0.313 4.662 4.350 -0.001 0.000 0.303 194 T C -2.645 171.894 174.700 -0.268 0.000 0.997 194 T CA -1.990 59.974 62.100 -0.227 0.000 1.007 194 T CB 1.941 70.804 68.868 -0.009 0.000 1.017 194 T HN 0.339 nan 8.240 nan 0.000 0.443 195 P HA 0.071 nan 4.420 nan 0.000 0.218 195 P C 0.095 177.519 177.300 0.206 0.000 1.148 195 P CA 0.358 63.413 63.100 -0.074 0.000 0.822 195 P CB 0.088 31.787 31.700 -0.003 0.000 0.784 196 C N -0.561 118.845 119.300 0.177 0.000 2.366 196 C HA 0.267 4.727 4.460 -0.001 0.000 0.345 196 C C 2.208 177.308 174.990 0.185 0.000 1.209 196 C CA -0.030 59.096 59.018 0.179 0.000 2.050 196 C CB 0.942 28.732 27.740 0.083 0.000 2.359 196 C HN 0.252 nan 8.230 nan 0.000 0.527 197 S N 2.011 117.783 115.700 0.119 0.000 2.423 197 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 197 S C 1.092 175.639 174.600 -0.089 0.000 1.014 197 S CA 1.604 59.733 58.200 -0.119 0.000 0.965 197 S CB -0.602 62.504 63.200 -0.157 0.000 0.785 197 S HN 0.834 nan 8.310 nan 0.000 0.495 198 N N 2.248 120.933 118.700 -0.026 0.000 2.166 198 N HA -0.081 4.659 4.740 -0.001 0.000 0.186 198 N C 1.910 177.414 175.510 -0.010 0.000 1.019 198 N CA 1.581 54.619 53.050 -0.019 0.000 0.856 198 N CB -0.445 38.041 38.487 -0.001 0.000 0.993 198 N HN 0.583 nan 8.380 nan 0.000 0.426 199 Q N 0.108 119.914 119.800 0.009 0.000 2.084 199 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 199 Q C 1.973 177.985 176.000 0.021 0.000 0.978 199 Q CA 1.116 56.932 55.803 0.021 0.000 0.844 199 Q CB -0.082 28.680 28.738 0.040 0.000 0.898 199 Q HN 0.205 nan 8.270 nan 0.000 0.426 200 V N 0.986 120.895 119.914 -0.008 0.000 2.287 200 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 200 V C 2.209 178.325 176.094 0.037 0.000 1.053 200 V CA 1.948 64.247 62.300 -0.002 0.000 1.027 200 V CB -0.558 31.150 31.823 -0.191 0.000 0.646 200 V HN 0.417 nan 8.190 nan 0.000 0.447 201 M N -0.723 118.854 119.600 -0.038 0.000 2.065 201 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 201 M C 2.469 178.785 176.300 0.026 0.000 1.069 201 M CA 2.001 57.286 55.300 -0.024 0.000 1.110 201 M CB -0.584 31.986 32.600 -0.049 0.000 1.328 201 M HN 0.168 nan 8.290 nan 0.000 0.405 202 R N 0.137 120.644 120.500 0.013 0.000 2.091 202 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 202 R C 2.210 178.518 176.300 0.012 0.000 1.136 202 R CA 1.302 57.406 56.100 0.008 0.000 0.959 202 R CB -0.705 29.592 30.300 -0.005 0.000 0.856 202 R HN 0.255 nan 8.270 nan 0.000 0.437 203 L N 0.376 121.618 121.223 0.030 0.000 2.017 203 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 203 L C 2.101 178.957 176.870 -0.024 0.000 1.073 203 L CA 1.895 56.739 54.840 0.005 0.000 0.745 203 L CB -0.651 41.435 42.059 0.044 0.000 0.894 203 L HN 0.233 nan 8.230 nan 0.000 0.432 204 H N -0.672 118.374 119.070 -0.040 0.000 2.387 204 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 204 H C 2.077 177.389 175.328 -0.026 0.000 1.090 204 H CA 1.664 57.691 56.048 -0.035 0.000 1.332 204 H CB 0.208 29.954 29.762 -0.026 0.000 1.386 204 H HN 0.575 nan 8.280 nan 0.000 0.516 205 E N 1.263 121.516 120.200 0.088 0.000 2.058 205 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 205 E C 2.252 178.870 176.600 0.030 0.000 0.997 205 E CA 1.452 57.880 56.400 0.045 0.000 0.801 205 E CB 0.124 29.840 29.700 0.026 0.000 0.746 205 E HN 0.086 nan 8.360 nan 0.000 0.450 206 K N 0.643 121.046 120.400 0.005 0.000 2.057 206 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 206 K C 2.094 178.719 176.600 0.042 0.000 1.049 206 K CA 1.277 57.574 56.287 0.017 0.000 0.931 206 K CB -0.350 32.107 32.500 -0.073 0.000 0.714 206 K HN 0.219 nan 8.250 nan 0.000 0.440 207 L N 0.219 121.384 121.223 -0.097 0.000 2.131 207 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 207 L C 2.475 179.372 176.870 0.044 0.000 1.092 207 L CA 1.215 55.977 54.840 -0.130 0.000 0.759 207 L CB -0.319 41.538 42.059 -0.338 0.000 0.903 207 L HN 0.153 nan 8.230 nan 0.000 0.435 208 R N -0.062 120.465 120.500 0.045 0.000 2.081 208 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 208 R C 2.194 178.532 176.300 0.064 0.000 1.131 208 R CA 1.562 57.701 56.100 0.065 0.000 0.960 208 R CB -0.381 29.951 30.300 0.054 0.000 0.856 208 R HN 0.412 nan 8.270 nan 0.000 0.436 209 E N 0.395 120.630 120.200 0.058 0.000 2.097 209 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 209 E C 0.435 176.955 176.600 -0.134 0.000 1.000 209 E CA 1.220 57.602 56.400 -0.031 0.000 0.804 209 E CB 0.009 29.702 29.700 -0.012 0.000 0.740 209 E HN 0.239 nan 8.360 nan 0.000 0.454 210 F N 1.002 120.967 119.950 0.024 0.000 2.713 210 F HA 0.177 4.704 4.527 -0.001 0.000 0.294 210 F C 1.453 177.424 175.800 0.286 0.000 1.152 210 F CA -0.003 58.073 58.000 0.126 0.000 1.385 210 F CB 0.279 39.297 39.000 0.031 0.000 0.981 210 F HN 0.026 nan 8.300 nan 0.000 0.514 211 K N -1.152 119.404 120.400 0.259 0.000 2.360 211 K HA -0.140 4.179 4.320 -0.001 0.000 0.201 211 K C 0.489 177.191 176.600 0.169 0.000 1.046 211 K CA 1.581 57.992 56.287 0.206 0.000 0.945 211 K CB -0.121 32.445 32.500 0.109 0.000 0.750 211 K HN 0.068 nan 8.250 nan 0.000 0.464 212 D N -0.218 120.279 120.400 0.162 0.000 2.349 212 D HA -0.001 4.639 4.640 -0.001 0.000 0.224 212 D C 0.385 176.560 176.300 -0.208 0.000 1.029 212 D CA 0.605 54.577 54.000 -0.047 0.000 0.879 212 D CB 0.108 40.806 40.800 -0.169 0.000 0.906 212 D HN 0.408 nan 8.370 nan 0.000 0.528 213 Y N -1.721 118.563 120.300 -0.026 0.000 2.444 213 Y HA 0.285 4.834 4.550 -0.001 0.000 0.252 213 Y C 0.139 175.727 175.900 -0.521 0.000 1.091 213 Y CA -0.231 57.718 58.100 -0.252 0.000 1.276 213 Y CB 0.671 38.991 38.460 -0.233 0.000 1.170 213 Y HN -0.226 nan 8.280 nan 0.000 0.517 214 F N -0.436 119.593 119.950 0.132 0.000 2.576 214 F HA 0.468 4.994 4.527 -0.000 0.000 0.313 214 F C -0.028 175.784 175.800 0.021 0.000 1.078 214 F CA -1.457 56.570 58.000 0.045 0.000 0.921 214 F CB 1.418 40.430 39.000 0.020 0.000 1.232 214 F HN -0.306 nan 8.300 nan 0.000 0.459 215 M N 1.124 120.837 119.600 0.189 0.000 2.036 215 M HA 0.172 4.651 4.480 -0.001 0.000 0.276 215 M C 0.263 176.647 176.300 0.140 0.000 1.262 215 M CA -0.218 55.154 55.300 0.119 0.000 1.097 215 M CB 0.333 32.974 32.600 0.069 0.000 1.386 215 M HN 0.448 nan 8.290 nan 0.000 0.482 216 K N 1.735 122.200 120.400 0.108 0.000 2.472 216 K HA 0.117 4.436 4.320 -0.001 0.000 0.280 216 K C -2.352 174.324 176.600 0.126 0.000 1.028 216 K CA -1.109 55.242 56.287 0.107 0.000 1.045 216 K CB 0.116 32.672 32.500 0.094 0.000 0.902 216 K HN 0.189 nan 8.250 nan 0.000 0.478 217 P HA 0.161 nan 4.420 nan 0.000 0.274 217 P C -1.361 176.071 177.300 0.220 0.000 1.237 217 P CA -0.366 62.795 63.100 0.100 0.000 0.793 217 P CB 0.703 32.306 31.700 -0.161 0.000 0.977 218 R N -0.355 120.323 120.500 0.297 0.000 2.575 218 R HA 0.657 4.997 4.340 -0.001 0.000 0.293 218 R C -1.434 175.120 176.300 0.423 0.000 0.983 218 R CA -0.318 55.981 56.100 0.331 0.000 0.887 218 R CB 0.986 31.446 30.300 0.266 0.000 1.184 218 R HN 0.303 nan 8.270 nan 0.000 0.445 219 T N 6.129 120.897 114.554 0.357 0.000 2.792 219 T HA 0.534 4.884 4.350 -0.001 0.000 0.280 219 T C -0.218 174.659 174.700 0.295 0.000 0.990 219 T CA -0.603 61.697 62.100 0.332 0.000 0.960 219 T CB 0.637 69.655 68.868 0.250 0.000 0.939 219 T HN 0.621 nan 8.240 nan 0.000 0.439 220 I N 1.067 121.841 120.570 0.340 0.000 3.108 220 I HA 0.791 4.960 4.170 -0.001 0.000 0.312 220 I C -1.187 175.091 176.117 0.269 0.000 1.095 220 I CA -1.176 60.297 61.300 0.288 0.000 1.000 220 I CB 2.570 40.739 38.000 0.282 0.000 1.229 220 I HN 0.524 nan 8.210 nan 0.000 0.454 221 N N 2.405 121.215 118.700 0.183 0.000 2.277 221 N HA 0.500 5.240 4.740 -0.001 0.000 0.286 221 N C -1.710 173.796 175.510 -0.006 0.000 1.140 221 N CA -0.641 52.437 53.050 0.048 0.000 0.799 221 N CB 2.772 41.232 38.487 -0.046 0.000 1.596 221 N HN 0.654 nan 8.380 nan 0.000 0.473 222 V N 1.160 121.028 119.914 -0.076 0.000 2.555 222 V HA 0.645 4.765 4.120 -0.001 0.000 0.302 222 V C -1.424 174.570 176.094 -0.167 0.000 1.038 222 V CA -0.626 61.610 62.300 -0.106 0.000 0.887 222 V CB 1.239 32.990 31.823 -0.121 0.000 0.991 222 V HN 0.600 nan 8.190 nan 0.000 0.434 223 L N 6.380 127.472 121.223 -0.218 0.000 2.362 223 L HA 0.646 4.986 4.340 -0.001 0.000 0.275 223 L C -0.471 176.085 176.870 -0.524 0.000 0.998 223 L CA -0.244 54.358 54.840 -0.396 0.000 0.820 223 L CB 2.198 43.963 42.059 -0.490 0.000 1.270 223 L HN 0.506 nan 8.230 nan 0.000 0.415 224 V N 4.021 123.630 119.914 -0.509 0.000 2.357 224 V HA 0.428 4.548 4.120 -0.001 0.000 0.284 224 V C -0.391 175.425 176.094 -0.463 0.000 1.018 224 V CA -0.540 61.522 62.300 -0.397 0.000 0.841 224 V CB 1.004 32.708 31.823 -0.198 0.000 0.991 224 V HN 0.397 nan 8.190 nan 0.000 0.437 225 F N 2.307 122.246 119.950 -0.018 0.000 2.404 225 F HA 0.392 4.919 4.527 0.000 0.000 0.345 225 F C 0.674 176.466 175.800 -0.014 0.000 1.110 225 F CA -0.459 57.532 58.000 -0.016 0.000 1.130 225 F CB 0.876 39.870 39.000 -0.010 0.000 1.129 225 F HN 0.449 nan 8.300 nan 0.000 0.500 226 D N 2.280 122.779 120.400 0.164 0.000 2.255 226 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 226 D C -0.463 175.891 176.300 0.090 0.000 1.078 226 D CA -0.241 53.815 54.000 0.093 0.000 0.896 226 D CB 0.766 41.596 40.800 0.051 0.000 1.194 226 D HN 0.300 nan 8.370 nan 0.000 0.429 227 Q N 1.538 121.374 119.800 0.060 0.000 2.245 227 Q HA 0.264 4.604 4.340 -0.001 0.000 0.256 227 Q C -0.599 175.414 176.000 0.023 0.000 0.942 227 Q CA -0.415 55.411 55.803 0.037 0.000 0.896 227 Q CB 1.865 30.622 28.738 0.031 0.000 1.272 227 Q HN 0.504 nan 8.270 nan 0.000 0.442 228 E N 1.675 121.883 120.200 0.013 0.000 2.146 228 E HA 0.374 4.724 4.350 -0.001 0.000 0.282 228 E C -1.213 175.390 176.600 0.004 0.000 0.989 228 E CA -0.484 55.921 56.400 0.008 0.000 0.799 228 E CB 0.984 30.687 29.700 0.004 0.000 1.088 228 E HN 0.249 nan 8.360 nan 0.000 0.397 229 V N 5.828 125.745 119.914 0.004 0.000 2.325 229 V HA 0.337 4.456 4.120 -0.001 0.000 0.280 229 V C -0.248 175.847 176.094 0.001 0.000 1.016 229 V CA -0.754 61.547 62.300 0.002 0.000 0.818 229 V CB 1.020 32.845 31.823 0.004 0.000 1.019 229 V HN 0.599 nan 8.190 nan 0.000 0.434 230 K N 2.151 122.550 120.400 -0.001 0.000 2.295 230 K HA 0.490 4.810 4.320 -0.001 0.000 0.239 230 K C 0.947 177.546 176.600 -0.001 0.000 0.991 230 K CA -0.936 55.351 56.287 -0.001 0.000 0.845 230 K CB 2.338 34.837 32.500 -0.002 0.000 1.197 230 K HN 0.380 nan 8.250 nan 0.000 0.441 231 K N 1.056 121.455 120.400 -0.001 0.000 2.089 231 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 231 K C 0.604 177.203 176.600 -0.002 0.000 1.048 231 K CA 1.769 58.056 56.287 -0.001 0.000 0.926 231 K CB 0.267 32.766 32.500 -0.001 0.000 0.714 231 K HN 0.428 nan 8.250 nan 0.000 0.448 232 E N -0.960 119.238 120.200 -0.002 0.000 2.498 232 E HA 0.060 4.410 4.350 -0.001 0.000 0.203 232 E C -0.535 176.063 176.600 -0.004 0.000 1.013 232 E CA 0.016 56.414 56.400 -0.003 0.000 0.927 232 E CB 0.640 30.338 29.700 -0.003 0.000 1.012 232 E HN 0.191 nan 8.360 nan 0.000 0.482 233 C N 1.266 120.564 119.300 -0.004 0.000 2.817 233 C HA 0.549 5.009 4.460 -0.001 0.000 0.385 233 C C -0.923 174.064 174.990 -0.005 0.000 1.050 233 C CA -0.739 58.276 59.018 -0.005 0.000 1.245 233 C CB 0.014 27.750 27.740 -0.006 0.000 1.706 233 C HN 0.278 nan 8.230 nan 0.000 0.488 234 M N 7.708 127.304 119.600 -0.006 0.000 2.268 234 M HA 0.750 5.229 4.480 -0.001 0.000 0.344 234 M C -0.483 175.811 176.300 -0.011 0.000 1.106 234 M CA -0.051 55.245 55.300 -0.006 0.000 1.010 234 M CB 0.791 33.389 32.600 -0.004 0.000 1.649 234 M HN 0.887 nan 8.290 nan 0.000 0.443 235 R N 3.600 124.093 120.500 -0.012 0.000 2.690 235 R HA 0.682 5.022 4.340 -0.001 0.000 0.269 235 R C -3.357 172.931 176.300 -0.019 0.000 1.037 235 R CA -1.793 54.294 56.100 -0.022 0.000 0.877 235 R CB 0.442 30.728 30.300 -0.023 0.000 1.255 235 R HN 0.301 nan 8.270 nan 0.000 0.467 236 P HA 0.050 nan 4.420 nan 0.000 0.267 236 P C -0.651 176.644 177.300 -0.008 0.000 1.200 236 P CA -0.405 62.679 63.100 -0.028 0.000 0.772 236 P CB 0.500 32.138 31.700 -0.104 0.000 0.855 237 R N 1.180 121.694 120.500 0.023 0.000 2.640 237 R HA 0.049 4.388 4.340 -0.001 0.000 0.270 237 R C 1.403 177.717 176.300 0.022 0.000 1.024 237 R CA 0.896 57.012 56.100 0.026 0.000 1.085 237 R CB -0.615 29.712 30.300 0.044 0.000 0.963 237 R HN 0.479 nan 8.270 nan 0.000 0.426 238 T N 1.188 115.749 114.554 0.013 0.000 2.720 238 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 238 T C 0.360 175.073 174.700 0.021 0.000 1.037 238 T CA 1.720 63.824 62.100 0.007 0.000 1.144 238 T CB 0.040 68.910 68.868 0.004 0.000 0.864 238 T HN 0.570 nan 8.240 nan 0.000 0.444 239 T N 1.042 115.615 114.554 0.032 0.000 2.912 239 T HA 0.751 5.100 4.350 -0.001 0.000 0.288 239 T C -0.769 173.967 174.700 0.060 0.000 1.030 239 T CA -0.669 61.455 62.100 0.040 0.000 1.020 239 T CB 1.916 70.798 68.868 0.022 0.000 1.056 239 T HN 0.285 nan 8.240 nan 0.000 0.480 240 A N 1.691 124.553 122.820 0.068 0.000 2.587 240 A HA 0.713 5.032 4.320 -0.001 0.000 0.293 240 A C -1.164 176.424 177.584 0.007 0.000 1.087 240 A CA -0.743 51.329 52.037 0.059 0.000 0.692 240 A CB 1.143 20.238 19.000 0.158 0.000 1.291 240 A HN 0.835 nan 8.150 nan 0.000 0.407 241 L N 2.647 123.838 121.223 -0.053 0.000 2.456 241 L HA 0.226 4.565 4.340 -0.001 0.000 0.277 241 L C 0.069 176.876 176.870 -0.106 0.000 1.124 241 L CA 0.132 54.913 54.840 -0.098 0.000 0.880 241 L CB 1.005 42.955 42.059 -0.181 0.000 1.192 241 L HN 0.596 nan 8.230 nan 0.000 0.463 242 V N 4.790 124.673 119.914 -0.051 0.000 3.635 242 V HA 0.155 4.274 4.120 -0.001 0.000 0.266 242 V C 0.197 176.293 176.094 0.003 0.000 1.316 242 V CA 0.069 62.351 62.300 -0.029 0.000 1.060 242 V CB 0.046 31.893 31.823 0.039 0.000 0.820 242 V HN 0.707 nan 8.190 nan 0.000 0.447 243 H N -0.742 118.255 119.070 -0.123 0.000 2.947 243 H HA 0.328 4.884 4.556 -0.001 0.000 0.354 243 H C 0.261 175.512 175.328 -0.128 0.000 1.085 243 H CA 0.686 56.639 56.048 -0.158 0.000 1.253 243 H CB 2.546 32.211 29.762 -0.161 0.000 1.757 243 H HN 0.236 nan 8.280 nan 0.000 0.523 244 T N 1.347 115.489 114.554 -0.685 0.000 3.311 244 T HA 0.412 4.762 4.350 -0.001 0.000 0.239 244 T C 0.857 175.131 174.700 -0.710 0.000 0.976 244 T CA 0.313 62.174 62.100 -0.398 0.000 1.283 244 T CB 0.747 69.602 68.868 -0.021 0.000 1.113 244 T HN 0.587 nan 8.240 nan 0.000 0.392 245 G N -0.446 107.855 108.800 -0.832 0.000 2.677 245 G HA2 0.578 4.538 3.960 -0.001 0.000 0.291 245 G HA3 0.578 4.538 3.960 -0.001 0.000 0.291 245 G C -1.848 172.599 174.900 -0.755 0.000 1.435 245 G CA -1.074 43.393 45.100 -1.055 0.000 0.826 245 G HN 0.327 nan 8.290 nan 0.000 0.491 246 Y N -0.613 119.506 120.300 -0.301 0.000 2.326 246 Y HA 0.582 5.132 4.550 -0.001 0.000 0.333 246 Y C 0.823 176.623 175.900 -0.167 0.000 1.240 246 Y CA -0.026 57.998 58.100 -0.126 0.000 1.365 246 Y CB 1.187 39.630 38.460 -0.027 0.000 1.289 246 Y HN 0.212 nan 8.280 nan 0.000 0.548 247 I N 1.715 122.354 120.570 0.116 0.000 2.447 247 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 247 I C -0.775 175.345 176.117 0.003 0.000 1.023 247 I CA -0.528 60.760 61.300 -0.019 0.000 1.083 247 I CB 1.858 39.828 38.000 -0.050 0.000 1.245 247 I HN 0.529 nan 8.210 nan 0.000 0.434 248 T N 5.794 120.272 114.554 -0.127 0.000 2.794 248 T HA 0.618 4.968 4.350 -0.001 0.000 0.280 248 T C -0.682 173.909 174.700 -0.182 0.000 0.987 248 T CA -0.324 61.779 62.100 0.005 0.000 0.993 248 T CB 0.713 69.629 68.868 0.080 0.000 0.939 248 T HN 0.113 nan 8.240 nan 0.000 0.449 249 F N 1.569 121.637 119.950 0.196 0.000 2.495 249 F HA 0.719 5.245 4.527 -0.001 0.000 0.327 249 F C 0.263 176.234 175.800 0.285 0.000 1.103 249 F CA -1.038 57.135 58.000 0.290 0.000 0.949 249 F CB 1.684 40.879 39.000 0.325 0.000 1.142 249 F HN 0.633 nan 8.300 nan 0.000 0.457 250 A N 3.547 126.656 122.820 0.482 0.000 2.375 250 A HA 0.642 4.962 4.320 -0.001 0.000 0.295 250 A C -0.861 176.901 177.584 0.297 0.000 1.066 250 A CA -0.808 51.382 52.037 0.255 0.000 0.722 250 A CB 1.273 20.151 19.000 -0.204 0.000 1.206 250 A HN 0.765 nan 8.150 nan 0.000 0.435 251 R N 2.188 122.746 120.500 0.097 0.000 2.265 251 R HA 0.240 4.580 4.340 -0.001 0.000 0.314 251 R C -0.274 176.056 176.300 0.049 0.000 1.053 251 R CA -0.619 55.311 56.100 -0.282 0.000 0.931 251 R CB 0.618 30.561 30.300 -0.594 0.000 1.024 251 R HN 0.771 nan 8.270 nan 0.000 0.457 252 R N 5.338 125.833 120.500 -0.007 0.000 2.489 252 R HA 0.074 4.413 4.340 -0.001 0.000 0.287 252 R C 0.597 176.787 176.300 -0.183 0.000 1.053 252 R CA 0.425 56.410 56.100 -0.193 0.000 1.036 252 R CB -0.270 29.928 30.300 -0.171 0.000 0.966 252 R HN 0.762 nan 8.270 nan 0.000 0.432 253 I N 0.000 120.439 120.570 -0.218 0.000 2.984 253 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 253 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 253 I CB 0.000 37.907 38.000 -0.154 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494