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 2zfj_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVKVAVRVRP FNSREMSRDS KCIIQMSGST TTIVNPKQPK ETPKSFSFDY DATA SEQUENCE SYWSHTSPED INYASQKQVY RDIGEEMLQH AFEGYNVCIF AYGQTGAGKS DATA SEQUENCE YTMMGKQEKD QQGIIPQLCE DLFSRINDTT NDNMSYSVEV SYMEIYCERV DATA SEQUENCE RDLLNPKNXX NLRVREHPLL GPYVEDLSKL AVTSYNDIQD LMDSGNKPRX DATA SEQUENCE XXXXXXXETS SRSHAVFNII FTQKRHDAET NITTEKVSKI SLVDLAGSEX DATA SEQUENCE XXXXXXXXXX XKEGANINKS LTTLGKVISA LAXXXXXXXX XXXXXXXXXI DATA SEQUENCE PYRDSVLTWL LRENLGGNSR TAMVAALSPA DINYDETLST LRYADRAK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.608 174.600 0.013 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 5 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 6 V N 2.495 122.421 119.914 0.020 0.000 3.636 6 V HA -0.177 3.943 4.120 0.001 0.000 0.518 6 V C -0.473 175.656 176.094 0.059 0.000 0.682 6 V CA 1.101 63.426 62.300 0.043 0.000 2.073 6 V CB -0.034 31.808 31.823 0.031 0.000 2.488 6 V HN 0.854 nan 8.190 nan 0.000 0.513 7 K N 4.058 124.507 120.400 0.081 0.000 2.507 7 K HA 0.791 5.112 4.320 0.001 0.000 0.251 7 K C -1.188 175.486 176.600 0.123 0.000 0.943 7 K CA -0.628 55.727 56.287 0.114 0.000 0.794 7 K CB 2.333 34.905 32.500 0.119 0.000 1.188 7 K HN 0.481 nan 8.250 nan 0.000 0.428 8 V N 2.000 122.001 119.914 0.144 0.000 2.656 8 V HA 0.853 4.974 4.120 0.001 0.000 0.307 8 V C -0.758 175.392 176.094 0.093 0.000 1.051 8 V CA -0.764 61.592 62.300 0.093 0.000 0.893 8 V CB 1.640 33.505 31.823 0.070 0.000 0.999 8 V HN 0.909 nan 8.190 nan 0.000 0.426 9 A N 3.601 126.404 122.820 -0.029 0.000 2.527 9 A HA 1.011 5.331 4.320 0.001 0.000 0.293 9 A C -0.904 176.533 177.584 -0.245 0.000 1.117 9 A CA -0.571 51.423 52.037 -0.072 0.000 0.723 9 A CB 2.298 21.324 19.000 0.043 0.000 1.313 9 A HN 1.575 nan 8.150 nan 0.000 0.411 10 V N -1.588 118.176 119.914 -0.250 0.000 2.914 10 V HA 0.910 5.031 4.120 0.001 0.000 0.314 10 V C -0.491 175.609 176.094 0.009 0.000 1.084 10 V CA -0.905 61.272 62.300 -0.204 0.000 0.963 10 V CB 1.877 33.498 31.823 -0.337 0.000 1.025 10 V HN 1.024 nan 8.190 nan 0.000 0.432 11 R N 1.633 122.161 120.500 0.047 0.000 2.515 11 R HA 0.701 5.041 4.340 0.001 0.000 0.291 11 R C -1.950 174.351 176.300 0.002 0.000 1.046 11 R CA -0.475 55.686 56.100 0.102 0.000 0.914 11 R CB 2.307 32.697 30.300 0.151 0.000 1.191 11 R HN 0.818 nan 8.270 nan 0.000 0.435 12 V N 5.673 125.556 119.914 -0.051 0.000 2.439 12 V HA 0.453 4.573 4.120 0.001 0.000 0.282 12 V C 0.164 176.119 176.094 -0.232 0.000 1.039 12 V CA -0.419 61.795 62.300 -0.143 0.000 0.913 12 V CB 1.214 32.921 31.823 -0.194 0.000 0.983 12 V HN 0.813 nan 8.190 nan 0.000 0.460 13 R N 6.394 126.782 120.500 -0.186 0.000 2.527 13 R HA 0.704 5.044 4.340 0.001 0.000 0.243 13 R C -2.648 173.525 176.300 -0.211 0.000 1.206 13 R CA -1.834 54.148 56.100 -0.198 0.000 1.134 13 R CB 0.277 30.494 30.300 -0.139 0.000 1.347 13 R HN 0.412 nan 8.270 nan 0.000 0.580 14 P HA 0.189 nan 4.420 nan 0.000 0.280 14 P C -0.896 176.309 177.300 -0.159 0.000 1.272 14 P CA -0.587 62.339 63.100 -0.290 0.000 0.819 14 P CB 0.308 31.877 31.700 -0.219 0.000 1.122 15 F N 0.803 120.723 119.950 -0.049 0.000 2.553 15 F HA 0.124 4.651 4.527 -0.001 0.000 0.356 15 F C 1.516 177.298 175.800 -0.029 0.000 1.142 15 F CA 0.807 58.813 58.000 0.011 0.000 1.322 15 F CB -0.287 38.730 39.000 0.028 0.000 1.126 15 F HN 0.348 nan 8.300 nan 0.000 0.599 16 N N -0.873 117.950 118.700 0.205 0.000 2.563 16 N HA 0.243 4.983 4.740 0.001 0.000 0.288 16 N C 0.629 176.183 175.510 0.073 0.000 1.246 16 N CA -0.314 52.789 53.050 0.089 0.000 0.946 16 N CB 0.499 39.016 38.487 0.051 0.000 1.213 16 N HN 0.404 nan 8.380 nan 0.000 0.578 17 S N -0.552 115.169 115.700 0.034 0.000 2.368 17 S HA -0.269 4.202 4.470 0.001 0.000 0.226 17 S C 1.739 176.346 174.600 0.012 0.000 1.044 17 S CA 1.738 59.948 58.200 0.016 0.000 1.062 17 S CB -0.459 62.746 63.200 0.008 0.000 0.931 17 S HN 0.618 nan 8.310 nan 0.000 0.440 18 R N 0.640 121.152 120.500 0.020 0.000 2.113 18 R HA -0.175 4.165 4.340 0.001 0.000 0.231 18 R C 2.218 178.524 176.300 0.009 0.000 1.129 18 R CA 2.311 58.420 56.100 0.016 0.000 0.915 18 R CB -0.603 29.712 30.300 0.025 0.000 0.837 18 R HN 0.560 nan 8.270 nan 0.000 0.430 19 E N -0.004 120.220 120.200 0.040 0.000 2.114 19 E HA -0.282 4.068 4.350 0.001 0.000 0.199 19 E C 1.991 178.521 176.600 -0.117 0.000 1.008 19 E CA 1.740 58.155 56.400 0.026 0.000 0.810 19 E CB -0.258 29.562 29.700 0.201 0.000 0.739 19 E HN 0.265 nan 8.360 nan 0.000 0.456 20 M N 1.021 120.561 119.600 -0.099 0.000 2.117 20 M HA -0.145 4.335 4.480 0.001 0.000 0.262 20 M C 2.268 178.496 176.300 -0.120 0.000 1.065 20 M CA 1.961 57.163 55.300 -0.162 0.000 1.114 20 M CB -0.614 31.945 32.600 -0.069 0.000 1.361 20 M HN 0.126 nan 8.290 nan 0.000 0.408 21 S N -0.450 115.211 115.700 -0.066 0.000 2.402 21 S HA -0.073 4.397 4.470 0.001 0.000 0.229 21 S C 1.734 176.302 174.600 -0.054 0.000 1.021 21 S CA 0.653 58.824 58.200 -0.049 0.000 0.974 21 S CB -0.573 62.611 63.200 -0.027 0.000 0.800 21 S HN 0.462 nan 8.310 nan 0.000 0.484 22 R N 1.324 121.788 120.500 -0.059 0.000 2.319 22 R HA 0.123 4.463 4.340 0.001 0.000 0.204 22 R C -0.104 176.148 176.300 -0.079 0.000 0.954 22 R CA 0.477 56.547 56.100 -0.050 0.000 1.066 22 R CB -0.893 29.390 30.300 -0.027 0.000 0.991 22 R HN 0.408 nan 8.270 nan 0.000 0.486 23 D N 0.107 120.433 120.400 -0.123 0.000 3.041 23 D HA -0.182 4.458 4.640 0.001 0.000 0.214 23 D C -0.412 175.772 176.300 -0.194 0.000 1.153 23 D CA 1.032 54.940 54.000 -0.152 0.000 0.972 23 D CB -0.980 39.771 40.800 -0.082 0.000 1.126 23 D HN 0.090 nan 8.370 nan 0.000 0.400 24 S N 0.289 115.882 115.700 -0.178 0.000 3.746 24 S HA -0.137 4.333 4.470 0.001 0.000 0.446 24 S C 0.411 174.933 174.600 -0.131 0.000 1.133 24 S CA 0.464 58.601 58.200 -0.105 0.000 1.060 24 S CB 0.277 63.450 63.200 -0.045 0.000 0.729 24 S HN 0.096 nan 8.310 nan 0.000 0.510 25 K N 2.882 123.307 120.400 0.040 0.000 2.237 25 K HA 0.245 4.565 4.320 0.001 0.000 0.270 25 K C 0.181 176.977 176.600 0.327 0.000 1.015 25 K CA -0.394 55.981 56.287 0.147 0.000 0.949 25 K CB 0.642 33.206 32.500 0.107 0.000 0.976 25 K HN 0.656 nan 8.250 nan 0.000 0.472 26 C N 4.930 124.498 119.300 0.447 0.000 2.632 26 C HA 0.378 4.838 4.460 0.001 0.000 0.415 26 C C 1.259 176.348 174.990 0.164 0.000 1.332 26 C CA -0.447 58.745 59.018 0.291 0.000 1.874 26 C CB -1.552 26.272 27.740 0.139 0.000 2.596 26 C HN 0.868 nan 8.230 nan 0.000 0.590 27 I N 4.494 125.136 120.570 0.121 0.000 4.102 27 I HA 0.489 4.660 4.170 0.001 0.000 0.325 27 I C -0.548 175.637 176.117 0.113 0.000 1.471 27 I CA -0.007 61.372 61.300 0.131 0.000 1.133 27 I CB -0.238 37.867 38.000 0.174 0.000 1.184 27 I HN 0.326 nan 8.210 nan 0.000 0.451 28 I N 2.098 122.714 120.570 0.076 0.000 2.474 28 I HA 0.563 4.733 4.170 0.001 0.000 0.294 28 I C -0.496 175.742 176.117 0.202 0.000 1.005 28 I CA -0.184 61.183 61.300 0.111 0.000 1.113 28 I CB 1.887 39.923 38.000 0.060 0.000 1.289 28 I HN 0.251 nan 8.210 nan 0.000 0.436 29 Q N 5.441 125.341 119.800 0.166 0.000 2.456 29 Q HA 0.666 5.007 4.340 0.001 0.000 0.283 29 Q C -1.175 174.860 176.000 0.059 0.000 1.084 29 Q CA -0.689 55.141 55.803 0.045 0.000 0.801 29 Q CB 3.683 32.403 28.738 -0.031 0.000 1.434 29 Q HN 0.572 nan 8.270 nan 0.000 0.419 30 M N 0.605 120.147 119.600 -0.097 0.000 2.433 30 M HA 0.359 4.839 4.480 0.001 0.000 0.290 30 M C -0.798 175.445 176.300 -0.095 0.000 1.173 30 M CA -0.535 54.762 55.300 -0.004 0.000 0.905 30 M CB 2.645 35.344 32.600 0.165 0.000 1.692 30 M HN 0.506 nan 8.290 nan 0.000 0.462 31 S N 1.704 117.382 115.700 -0.037 0.000 2.204 31 S HA 0.625 5.096 4.470 0.001 0.000 0.147 31 S C 0.274 174.857 174.600 -0.028 0.000 1.711 31 S CA 0.496 58.665 58.200 -0.052 0.000 1.274 31 S CB 0.055 63.223 63.200 -0.053 0.000 1.257 31 S HN 1.154 nan 8.310 nan 0.000 0.404 32 G N 2.499 111.291 108.800 -0.013 0.000 4.933 32 G HA2 -0.266 3.694 3.960 0.001 0.000 0.285 32 G HA3 -0.266 3.694 3.960 0.001 0.000 0.285 32 G C 0.268 175.159 174.900 -0.016 0.000 1.596 32 G CA 0.342 45.434 45.100 -0.013 0.000 1.081 32 G HN 1.797 nan 8.290 nan 0.000 0.710 33 S N 0.262 115.945 115.700 -0.029 0.000 2.526 33 S HA 0.580 5.051 4.470 0.001 0.000 0.220 33 S C -0.250 174.344 174.600 -0.010 0.000 1.159 33 S CA 0.852 59.040 58.200 -0.020 0.000 1.196 33 S CB 0.507 63.661 63.200 -0.077 0.000 1.225 33 S HN 1.982 nan 8.310 nan 0.000 0.432 34 T N -1.467 113.100 114.554 0.022 0.000 3.262 34 T HA 0.368 4.719 4.350 0.001 0.000 0.336 34 T C -0.579 174.169 174.700 0.081 0.000 0.911 34 T CA -0.390 61.718 62.100 0.014 0.000 1.154 34 T CB 0.531 69.384 68.868 -0.025 0.000 1.007 34 T HN 0.114 nan 8.240 nan 0.000 0.488 35 T N 3.798 118.450 114.554 0.164 0.000 2.761 35 T HA 0.525 4.875 4.350 0.001 0.000 0.296 35 T C 0.617 175.436 174.700 0.199 0.000 0.934 35 T CA -0.465 61.752 62.100 0.196 0.000 1.091 35 T CB 0.668 69.689 68.868 0.254 0.000 0.896 35 T HN 0.856 nan 8.240 nan 0.000 0.515 36 T N 1.077 115.721 114.554 0.151 0.000 2.772 36 T HA 0.602 4.953 4.350 0.001 0.000 0.288 36 T C -0.177 174.615 174.700 0.154 0.000 0.994 36 T CA -1.047 61.147 62.100 0.158 0.000 0.951 36 T CB -0.097 68.827 68.868 0.094 0.000 0.933 36 T HN 0.300 nan 8.240 nan 0.000 0.447 37 I N 2.840 123.523 120.570 0.188 0.000 2.342 37 I HA 0.489 4.659 4.170 0.001 0.000 0.291 37 I C 0.125 176.373 176.117 0.219 0.000 1.010 37 I CA -1.195 60.210 61.300 0.175 0.000 1.308 37 I CB 0.818 38.897 38.000 0.132 0.000 1.400 37 I HN 0.379 nan 8.210 nan 0.000 0.488 38 V N 5.451 125.491 119.914 0.211 0.000 2.539 38 V HA 0.324 4.445 4.120 0.001 0.000 0.292 38 V C 0.420 176.656 176.094 0.236 0.000 1.045 38 V CA -0.787 61.625 62.300 0.188 0.000 0.945 38 V CB 1.539 33.434 31.823 0.121 0.000 0.993 38 V HN 0.802 nan 8.190 nan 0.000 0.464 39 N N 5.560 124.330 118.700 0.116 0.000 2.530 39 N HA 0.206 4.947 4.740 0.001 0.000 0.273 39 N C -1.563 173.849 175.510 -0.164 0.000 1.173 39 N CA -1.474 51.454 53.050 -0.204 0.000 0.967 39 N CB 2.148 40.476 38.487 -0.265 0.000 1.109 39 N HN 0.306 nan 8.380 nan 0.000 0.453 40 P HA -0.119 nan 4.420 nan 0.000 0.213 40 P C 0.881 178.127 177.300 -0.089 0.000 1.170 40 P CA 1.383 64.422 63.100 -0.101 0.000 0.893 40 P CB 0.365 32.016 31.700 -0.082 0.000 0.784 41 K N -0.003 120.319 120.400 -0.129 0.000 2.015 41 K HA -0.131 4.190 4.320 0.001 0.000 0.216 41 K C 1.246 177.811 176.600 -0.059 0.000 1.052 41 K CA 1.364 57.601 56.287 -0.084 0.000 0.937 41 K CB -1.321 31.121 32.500 -0.097 0.000 0.719 41 K HN 0.328 nan 8.250 nan 0.000 0.446 42 Q N 1.023 120.781 119.800 -0.071 0.000 2.503 42 Q HA 0.165 4.506 4.340 0.001 0.000 0.227 42 Q C -1.854 174.133 176.000 -0.021 0.000 1.109 42 Q CA -1.977 53.804 55.803 -0.038 0.000 0.922 42 Q CB 0.823 29.541 28.738 -0.033 0.000 1.249 42 Q HN 0.131 nan 8.270 nan 0.000 0.530 43 P HA -0.229 nan 4.420 nan 0.000 0.218 43 P C 0.147 177.457 177.300 0.017 0.000 1.146 43 P CA 1.320 64.426 63.100 0.010 0.000 0.813 43 P CB 0.667 32.375 31.700 0.013 0.000 0.778 44 K N 0.777 121.183 120.400 0.010 0.000 2.027 44 K HA -0.074 4.246 4.320 0.001 0.000 0.215 44 K C 1.371 177.981 176.600 0.018 0.000 1.027 44 K CA 0.718 57.013 56.287 0.013 0.000 0.967 44 K CB -1.288 31.216 32.500 0.007 0.000 0.867 44 K HN -0.059 nan 8.250 nan 0.000 0.449 45 E N 1.722 121.930 120.200 0.013 0.000 2.398 45 E HA -0.287 4.063 4.350 0.001 0.000 0.240 45 E C -1.050 175.571 176.600 0.035 0.000 1.355 45 E CA 0.748 57.160 56.400 0.020 0.000 0.709 45 E CB -1.932 27.777 29.700 0.015 0.000 1.214 45 E HN 0.475 nan 8.360 nan 0.000 0.392 46 T N -1.880 112.691 114.554 0.028 0.000 0.591 46 T HA -0.205 4.145 4.350 0.001 0.000 0.770 46 T C -1.763 172.969 174.700 0.052 0.000 0.992 46 T CA -0.027 62.092 62.100 0.031 0.000 4.050 46 T CB -0.305 68.574 68.868 0.017 0.000 2.288 46 T HN 0.285 nan 8.240 nan 0.000 0.397 47 P HA 0.065 nan 4.420 nan 0.000 0.260 47 P C 0.203 177.560 177.300 0.095 0.000 1.172 47 P CA 0.147 63.302 63.100 0.091 0.000 0.760 47 P CB 0.486 32.233 31.700 0.079 0.000 0.773 48 K N 1.771 122.259 120.400 0.146 0.000 2.355 48 K HA 0.222 4.542 4.320 0.001 0.000 0.270 48 K C 0.656 177.344 176.600 0.147 0.000 1.003 48 K CA 0.147 56.515 56.287 0.136 0.000 0.957 48 K CB 0.343 32.992 32.500 0.247 0.000 0.939 48 K HN 0.375 nan 8.250 nan 0.000 0.482 49 S N 1.990 117.678 115.700 -0.019 0.000 2.503 49 S HA 0.701 5.171 4.470 0.001 0.000 0.301 49 S C -1.348 173.072 174.600 -0.300 0.000 1.087 49 S CA -0.712 57.469 58.200 -0.031 0.000 1.042 49 S CB 0.392 63.544 63.200 -0.079 0.000 1.043 49 S HN 0.399 nan 8.310 nan 0.000 0.489 50 F N 0.952 120.809 119.950 -0.154 0.000 2.629 50 F HA 0.602 5.129 4.527 0.000 0.000 0.316 50 F C 0.088 175.584 175.800 -0.506 0.000 1.081 50 F CA -0.682 57.114 58.000 -0.341 0.000 0.954 50 F CB 2.462 41.260 39.000 -0.337 0.000 1.337 50 F HN 0.401 nan 8.300 nan 0.000 0.474 51 S N 1.234 116.577 115.700 -0.595 0.000 2.619 51 S HA 0.737 5.208 4.470 0.001 0.000 0.280 51 S C -1.455 172.731 174.600 -0.689 0.000 1.150 51 S CA -0.533 57.360 58.200 -0.512 0.000 0.978 51 S CB 0.985 64.030 63.200 -0.258 0.000 1.041 51 S HN 0.377 nan 8.310 nan 0.000 0.485 52 F N 0.692 120.647 119.950 0.008 0.000 2.712 52 F HA 0.489 5.016 4.527 -0.000 0.000 0.367 52 F C 1.518 177.279 175.800 -0.064 0.000 1.132 52 F CA -1.119 56.878 58.000 -0.005 0.000 1.066 52 F CB 0.533 39.540 39.000 0.012 0.000 1.416 52 F HN 0.415 nan 8.300 nan 0.000 0.515 53 D N -0.762 119.750 120.400 0.187 0.000 2.183 53 D HA -0.098 4.543 4.640 0.001 0.000 0.203 53 D C -0.661 175.421 176.300 -0.362 0.000 0.969 53 D CA 1.908 55.874 54.000 -0.057 0.000 0.842 53 D CB 0.139 41.014 40.800 0.125 0.000 0.957 53 D HN 0.229 nan 8.370 nan 0.000 0.484 54 Y N -0.746 119.529 120.300 -0.040 0.000 2.470 54 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 54 Y C -0.491 175.210 175.900 -0.331 0.000 1.021 54 Y CA -0.810 57.109 58.100 -0.303 0.000 1.025 54 Y CB 2.378 40.482 38.460 -0.594 0.000 1.266 54 Y HN -0.402 nan 8.280 nan 0.000 0.448 55 S N 2.739 118.323 115.700 -0.192 0.000 2.395 55 S HA 0.359 4.830 4.470 0.001 0.000 0.207 55 S C -1.442 173.132 174.600 -0.043 0.000 1.454 55 S CA -0.634 57.541 58.200 -0.041 0.000 1.211 55 S CB -0.327 62.956 63.200 0.139 0.000 1.093 55 S HN 0.406 nan 8.310 nan 0.000 0.472 56 Y N 1.771 122.171 120.300 0.168 0.000 2.465 56 Y HA 0.115 4.666 4.550 0.001 0.000 0.331 56 Y C 0.394 176.364 175.900 0.118 0.000 1.102 56 Y CA -0.711 57.462 58.100 0.122 0.000 1.358 56 Y CB 0.409 38.894 38.460 0.041 0.000 1.213 56 Y HN 0.659 nan 8.280 nan 0.000 0.525 57 W N 5.014 126.374 121.300 0.101 0.000 2.120 57 W HA 0.309 4.966 4.660 -0.004 0.000 0.371 57 W C -0.835 175.581 176.519 -0.172 0.000 0.865 57 W CA -0.492 56.851 57.345 -0.004 0.000 1.529 57 W CB 0.736 30.211 29.460 0.025 0.000 1.623 57 W HN 0.411 nan 8.180 nan 0.000 0.325 58 S N 3.117 118.435 115.700 -0.637 0.000 2.560 58 S HA -0.039 4.431 4.470 0.001 0.000 0.227 58 S C 0.589 174.764 174.600 -0.707 0.000 1.280 58 S CA -0.248 57.404 58.200 -0.913 0.000 1.260 58 S CB -0.231 62.548 63.200 -0.701 0.000 1.002 58 S HN 0.557 nan 8.310 nan 0.000 0.509 59 H N 1.684 120.035 119.070 -1.199 0.000 2.497 59 H HA 0.074 4.631 4.556 0.002 0.000 0.282 59 H C 1.713 176.785 175.328 -0.426 0.000 1.003 59 H CA 1.629 57.099 56.048 -0.964 0.000 1.307 59 H CB 0.139 28.962 29.762 -1.566 0.000 1.437 59 H HN 0.488 nan 8.280 nan 0.000 0.544 60 T N -1.791 112.618 114.554 -0.242 0.000 4.042 60 T HA 0.359 4.709 4.350 0.001 0.000 0.252 60 T C 0.543 175.304 174.700 0.101 0.000 0.951 60 T CA -0.013 62.081 62.100 -0.010 0.000 1.528 60 T CB -0.105 68.888 68.868 0.209 0.000 2.404 60 T HN 0.307 nan 8.240 nan 0.000 0.398 61 S N 0.044 115.786 115.700 0.070 0.000 2.588 61 S HA 0.515 4.986 4.470 0.001 0.000 0.275 61 S C -2.736 171.444 174.600 -0.701 0.000 1.130 61 S CA -1.426 56.625 58.200 -0.248 0.000 0.855 61 S CB 1.456 64.567 63.200 -0.148 0.000 1.116 61 S HN 0.321 nan 8.310 nan 0.000 0.472 62 P HA -0.116 nan 4.420 nan 0.000 0.228 62 P C 0.610 177.704 177.300 -0.345 0.000 1.143 62 P CA 1.268 63.899 63.100 -0.783 0.000 0.771 62 P CB 0.041 31.490 31.700 -0.418 0.000 0.764 63 E N -0.478 119.583 120.200 -0.231 0.000 2.021 63 E HA -0.038 4.313 4.350 0.001 0.000 0.191 63 E C 0.716 177.310 176.600 -0.010 0.000 0.971 63 E CA 0.271 56.620 56.400 -0.085 0.000 0.825 63 E CB -0.766 28.902 29.700 -0.052 0.000 0.788 63 E HN 0.153 nan 8.360 nan 0.000 0.460 64 D N 0.900 121.326 120.400 0.042 0.000 2.923 64 D HA -0.157 4.483 4.640 0.001 0.000 0.220 64 D C 1.202 177.594 176.300 0.155 0.000 1.099 64 D CA 0.377 54.453 54.000 0.127 0.000 0.807 64 D CB 0.410 41.340 40.800 0.216 0.000 1.155 64 D HN 0.148 nan 8.370 nan 0.000 0.524 65 I N 2.912 123.556 120.570 0.123 0.000 2.145 65 I HA -0.322 3.848 4.170 0.001 0.000 0.244 65 I C 1.400 177.621 176.117 0.174 0.000 1.075 65 I CA 1.082 62.454 61.300 0.120 0.000 1.332 65 I CB -0.272 37.781 38.000 0.089 0.000 1.033 65 I HN 0.327 nan 8.210 nan 0.000 0.410 66 N N 0.589 119.409 118.700 0.200 0.000 2.807 66 N HA 0.037 4.778 4.740 0.001 0.000 0.259 66 N C -1.239 174.512 175.510 0.402 0.000 1.149 66 N CA -0.003 53.192 53.050 0.242 0.000 1.042 66 N CB -0.192 38.394 38.487 0.165 0.000 1.367 66 N HN 0.169 nan 8.380 nan 0.000 0.516 67 Y N 1.495 121.927 120.300 0.220 0.000 2.396 67 Y HA 0.567 5.122 4.550 0.008 0.000 0.332 67 Y C -1.095 174.899 175.900 0.156 0.000 1.034 67 Y CA -1.365 56.855 58.100 0.199 0.000 1.057 67 Y CB 1.288 39.813 38.460 0.109 0.000 1.220 67 Y HN 0.353 nan 8.280 nan 0.000 0.440 68 A N 4.867 127.560 122.820 -0.212 0.000 2.410 68 A HA 0.489 4.810 4.320 0.001 0.000 0.292 68 A C -0.002 177.527 177.584 -0.092 0.000 1.232 68 A CA 0.119 52.107 52.037 -0.082 0.000 0.893 68 A CB -0.813 18.176 19.000 -0.018 0.000 1.131 68 A HN 0.804 nan 8.150 nan 0.000 0.530 69 S N 2.678 118.485 115.700 0.179 0.000 2.617 69 S HA 0.210 4.681 4.470 0.001 0.000 0.269 69 S C 0.850 175.488 174.600 0.063 0.000 1.292 69 S CA -0.689 57.666 58.200 0.258 0.000 1.010 69 S CB 0.857 64.180 63.200 0.205 0.000 0.944 69 S HN 0.661 nan 8.310 nan 0.000 0.536 70 Q N 0.705 120.555 119.800 0.082 0.000 2.248 70 Q HA -0.148 4.192 4.340 0.001 0.000 0.208 70 Q C 1.539 177.527 176.000 -0.020 0.000 0.984 70 Q CA 1.495 57.286 55.803 -0.019 0.000 0.875 70 Q CB -0.427 28.272 28.738 -0.064 0.000 0.910 70 Q HN 0.658 nan 8.270 nan 0.000 0.433 71 K N 0.957 121.366 120.400 0.015 0.000 2.001 71 K HA -0.147 4.173 4.320 0.001 0.000 0.208 71 K C 2.031 178.655 176.600 0.040 0.000 1.048 71 K CA 1.291 57.608 56.287 0.050 0.000 0.932 71 K CB -0.348 32.180 32.500 0.047 0.000 0.715 71 K HN 0.206 nan 8.250 nan 0.000 0.437 72 Q N 0.348 120.149 119.800 0.001 0.000 2.062 72 Q HA -0.221 4.119 4.340 0.001 0.000 0.209 72 Q C 1.862 177.770 176.000 -0.153 0.000 0.996 72 Q CA 2.263 58.048 55.803 -0.030 0.000 0.859 72 Q CB -0.211 28.520 28.738 -0.012 0.000 0.920 72 Q HN 0.106 nan 8.270 nan 0.000 0.415 73 V N 0.209 119.923 119.914 -0.333 0.000 2.231 73 V HA -0.298 3.822 4.120 0.001 0.000 0.248 73 V C 2.117 178.100 176.094 -0.186 0.000 1.054 73 V CA 2.297 64.311 62.300 -0.477 0.000 1.015 73 V CB -0.869 30.688 31.823 -0.445 0.000 0.638 73 V HN 0.567 nan 8.190 nan 0.000 0.444 74 Y N 0.843 121.036 120.300 -0.178 0.000 2.274 74 Y HA -0.189 4.361 4.550 -0.001 0.000 0.290 74 Y C 2.711 178.565 175.900 -0.077 0.000 1.145 74 Y CA 2.020 60.051 58.100 -0.116 0.000 1.203 74 Y CB -0.275 38.126 38.460 -0.099 0.000 0.984 74 Y HN 0.041 nan 8.280 nan 0.000 0.533 75 R N 0.196 120.599 120.500 -0.162 0.000 2.115 75 R HA -0.120 4.220 4.340 0.001 0.000 0.226 75 R C 1.027 177.231 176.300 -0.159 0.000 1.100 75 R CA 1.783 57.775 56.100 -0.180 0.000 0.980 75 R CB -0.210 30.079 30.300 -0.018 0.000 0.875 75 R HN 0.388 nan 8.270 nan 0.000 0.445 76 D N 0.181 120.501 120.400 -0.132 0.000 2.144 76 D HA -0.047 4.593 4.640 0.001 0.000 0.207 76 D C 1.735 177.923 176.300 -0.187 0.000 0.970 76 D CA 0.959 54.899 54.000 -0.099 0.000 0.853 76 D CB 0.049 40.771 40.800 -0.130 0.000 1.007 76 D HN 0.254 nan 8.370 nan 0.000 0.469 77 I N -0.044 120.364 120.570 -0.271 0.000 2.834 77 I HA 0.092 4.263 4.170 0.001 0.000 0.239 77 I C 2.148 178.157 176.117 -0.180 0.000 1.073 77 I CA 0.947 62.128 61.300 -0.199 0.000 1.459 77 I CB -0.506 37.383 38.000 -0.184 0.000 1.288 77 I HN 0.020 nan 8.210 nan 0.000 0.455 78 G N 0.873 109.525 108.800 -0.247 0.000 2.672 78 G HA2 -0.391 3.570 3.960 0.001 0.000 0.218 78 G HA3 -0.391 3.570 3.960 0.001 0.000 0.218 78 G C 1.472 176.094 174.900 -0.464 0.000 1.238 78 G CA 1.223 46.140 45.100 -0.304 0.000 0.791 78 G HN 0.513 nan 8.290 nan 0.000 0.606 79 E N 1.381 121.054 120.200 -0.878 0.000 2.095 79 E HA -0.288 4.062 4.350 0.001 0.000 0.212 79 E C 2.497 178.991 176.600 -0.177 0.000 1.044 79 E CA 2.287 58.366 56.400 -0.535 0.000 0.857 79 E CB -0.685 28.762 29.700 -0.421 0.000 0.764 79 E HN 0.766 nan 8.360 nan 0.000 0.462 80 E N -0.459 119.689 120.200 -0.087 0.000 2.058 80 E HA -0.207 4.143 4.350 0.001 0.000 0.194 80 E C 2.187 178.942 176.600 0.258 0.000 0.997 80 E CA 1.708 58.154 56.400 0.077 0.000 0.801 80 E CB -0.357 29.451 29.700 0.180 0.000 0.746 80 E HN 0.174 nan 8.360 nan 0.000 0.450 81 M N 0.529 120.239 119.600 0.184 0.000 2.267 81 M HA -0.096 4.384 4.480 0.001 0.000 0.263 81 M C 2.404 178.819 176.300 0.191 0.000 1.063 81 M CA 0.941 56.364 55.300 0.204 0.000 1.090 81 M CB -0.855 31.779 32.600 0.056 0.000 1.392 81 M HN 0.330 nan 8.290 nan 0.000 0.422 82 L N 0.374 121.666 121.223 0.115 0.000 2.095 82 L HA -0.140 4.200 4.340 0.001 0.000 0.204 82 L C 2.433 179.433 176.870 0.217 0.000 1.080 82 L CA 1.783 56.696 54.840 0.123 0.000 0.759 82 L CB -0.920 41.208 42.059 0.114 0.000 0.914 82 L HN 0.200 nan 8.230 nan 0.000 0.439 83 Q N -0.061 119.829 119.800 0.151 0.000 2.030 83 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 83 Q C 2.156 178.203 176.000 0.079 0.000 0.986 83 Q CA 2.544 58.398 55.803 0.085 0.000 0.843 83 Q CB -0.643 28.019 28.738 -0.126 0.000 0.904 83 Q HN 0.720 nan 8.270 nan 0.000 0.420 84 H N -0.466 118.687 119.070 0.139 0.000 2.426 84 H HA -0.039 4.517 4.556 0.000 0.000 0.298 84 H C 1.743 177.152 175.328 0.135 0.000 1.107 84 H CA 1.544 57.678 56.048 0.144 0.000 1.298 84 H CB -0.363 29.494 29.762 0.157 0.000 1.377 84 H HN 0.445 nan 8.280 nan 0.000 0.519 85 A N 0.270 123.234 122.820 0.240 0.000 1.933 85 A HA -0.161 4.160 4.320 0.001 0.000 0.218 85 A C 1.918 179.588 177.584 0.144 0.000 1.175 85 A CA 1.359 53.486 52.037 0.151 0.000 0.628 85 A CB -0.850 18.184 19.000 0.055 0.000 0.814 85 A HN 0.369 nan 8.150 nan 0.000 0.444 86 F N 0.022 120.069 119.950 0.161 0.000 2.206 86 F HA -0.075 4.452 4.527 0.000 0.000 0.298 86 F C 2.392 178.207 175.800 0.025 0.000 1.090 86 F CA 1.349 59.472 58.000 0.204 0.000 1.323 86 F CB 0.057 39.153 39.000 0.159 0.000 1.028 86 F HN 0.158 nan 8.300 nan 0.000 0.492 87 E N -0.045 120.227 120.200 0.120 0.000 2.333 87 E HA -0.066 4.284 4.350 0.001 0.000 0.198 87 E C 1.797 178.180 176.600 -0.362 0.000 1.007 87 E CA 1.025 57.364 56.400 -0.102 0.000 0.845 87 E CB -0.481 29.147 29.700 -0.120 0.000 0.766 87 E HN 0.456 nan 8.360 nan 0.000 0.507 88 G N -0.141 108.493 108.800 -0.278 0.000 2.141 88 G HA2 -0.229 3.732 3.960 0.001 0.000 0.164 88 G HA3 -0.229 3.732 3.960 0.001 0.000 0.164 88 G C -0.182 174.553 174.900 -0.275 0.000 1.009 88 G CA -0.128 44.772 45.100 -0.333 0.000 0.677 88 G HN 0.249 nan 8.290 nan 0.000 0.508 89 Y N 0.066 120.420 120.300 0.090 0.000 2.509 89 Y HA 0.481 5.031 4.550 0.000 0.000 0.341 89 Y C 0.923 176.868 175.900 0.075 0.000 1.038 89 Y CA -1.238 56.911 58.100 0.080 0.000 1.089 89 Y CB 1.305 39.825 38.460 0.099 0.000 1.241 89 Y HN 0.100 nan 8.280 nan 0.000 0.468 90 N N 0.963 119.814 118.700 0.251 0.000 2.479 90 N HA 0.370 5.111 4.740 0.001 0.000 0.257 90 N C -1.299 174.285 175.510 0.123 0.000 1.232 90 N CA -0.302 52.834 53.050 0.144 0.000 0.920 90 N CB 1.088 39.639 38.487 0.107 0.000 1.105 90 N HN 0.310 nan 8.380 nan 0.000 0.444 91 V N -1.595 118.367 119.914 0.081 0.000 2.971 91 V HA 0.785 4.906 4.120 0.001 0.000 0.309 91 V C -0.867 175.222 176.094 -0.008 0.000 1.130 91 V CA -0.959 61.369 62.300 0.046 0.000 0.964 91 V CB 1.082 32.942 31.823 0.061 0.000 1.029 91 V HN 0.885 nan 8.190 nan 0.000 0.427 92 C N 3.447 122.710 119.300 -0.062 0.000 2.752 92 C HA 0.789 5.249 4.460 0.001 0.000 0.360 92 C C -0.600 174.189 174.990 -0.335 0.000 1.081 92 C CA -0.609 58.276 59.018 -0.220 0.000 1.272 92 C CB -0.058 27.553 27.740 -0.215 0.000 1.754 92 C HN 0.936 nan 8.230 nan 0.000 0.483 93 I N 1.582 121.898 120.570 -0.423 0.000 2.603 93 I HA 0.666 4.837 4.170 0.001 0.000 0.300 93 I C -0.895 174.906 176.117 -0.526 0.000 1.017 93 I CA -0.443 60.667 61.300 -0.316 0.000 1.098 93 I CB 1.842 39.770 38.000 -0.120 0.000 1.279 93 I HN 0.552 nan 8.210 nan 0.000 0.437 94 F N 2.875 122.864 119.950 0.064 0.000 2.540 94 F HA 0.663 5.190 4.527 0.000 0.000 0.317 94 F C 0.167 176.017 175.800 0.084 0.000 1.104 94 F CA -0.719 57.328 58.000 0.079 0.000 0.913 94 F CB 2.045 41.103 39.000 0.097 0.000 1.170 94 F HN 0.395 nan 8.300 nan 0.000 0.450 95 A N 3.088 126.081 122.820 0.287 0.000 2.304 95 A HA 0.735 5.055 4.320 0.001 0.000 0.323 95 A C -2.071 175.653 177.584 0.235 0.000 1.195 95 A CA -0.567 51.590 52.037 0.200 0.000 0.826 95 A CB 0.796 19.871 19.000 0.126 0.000 1.184 95 A HN 0.715 nan 8.150 nan 0.000 0.496 96 Y N 1.079 121.404 120.300 0.042 0.000 2.504 96 Y HA 0.641 5.191 4.550 -0.000 0.000 0.344 96 Y C -0.028 175.838 175.900 -0.057 0.000 1.023 96 Y CA -0.066 58.013 58.100 -0.036 0.000 1.020 96 Y CB 1.851 40.249 38.460 -0.103 0.000 1.282 96 Y HN 1.623 nan 8.280 nan 0.000 0.454 97 G N 3.937 112.575 108.800 -0.270 0.000 2.350 97 G HA2 0.158 4.119 3.960 0.001 0.000 0.304 97 G HA3 0.158 4.119 3.960 0.001 0.000 0.304 97 G C -1.797 173.000 174.900 -0.171 0.000 1.421 97 G CA -0.899 44.160 45.100 -0.069 0.000 0.934 97 G HN 0.848 nan 8.290 nan 0.000 0.632 98 Q N -0.146 119.609 119.800 -0.075 0.000 2.414 98 Q HA 0.387 4.728 4.340 0.001 0.000 0.288 98 Q C 1.136 177.105 176.000 -0.051 0.000 1.086 98 Q CA 0.701 56.466 55.803 -0.063 0.000 0.943 98 Q CB 0.355 29.080 28.738 -0.021 0.000 1.282 98 Q HN 1.103 nan 8.270 nan 0.000 0.438 99 T N 0.653 115.183 114.554 -0.042 0.000 2.853 99 T HA 0.403 4.753 4.350 0.001 0.000 0.298 99 T C 0.984 175.681 174.700 -0.006 0.000 0.978 99 T CA 0.199 62.285 62.100 -0.023 0.000 1.152 99 T CB 0.584 69.442 68.868 -0.016 0.000 0.914 99 T HN 1.077 nan 8.240 nan 0.000 0.539 100 G N 2.189 110.990 108.800 0.002 0.000 2.175 100 G HA2 -0.158 3.803 3.960 0.001 0.000 0.244 100 G HA3 -0.158 3.803 3.960 0.001 0.000 0.244 100 G C 1.002 175.905 174.900 0.006 0.000 0.982 100 G CA 0.267 45.372 45.100 0.008 0.000 0.641 100 G HN 1.435 nan 8.290 nan 0.000 0.527 101 A N -0.394 122.428 122.820 0.004 0.000 1.929 101 A HA 0.538 4.858 4.320 0.001 0.000 0.216 101 A C 2.449 180.037 177.584 0.007 0.000 1.176 101 A CA 2.520 54.558 52.037 0.001 0.000 0.628 101 A CB -0.238 18.764 19.000 0.003 0.000 0.816 101 A HN 2.360 nan 8.150 nan 0.000 0.444 102 G N -1.613 107.206 108.800 0.030 0.000 2.834 102 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 102 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 102 G C 0.798 175.760 174.900 0.103 0.000 0.974 102 G CA 0.430 45.572 45.100 0.069 0.000 0.826 102 G HN 0.348 nan 8.290 nan 0.000 0.584 103 K N 0.991 121.435 120.400 0.073 0.000 2.015 103 K HA -0.148 4.173 4.320 0.001 0.000 0.216 103 K C 2.582 179.226 176.600 0.074 0.000 1.052 103 K CA 2.075 58.407 56.287 0.074 0.000 0.937 103 K CB -0.316 32.219 32.500 0.058 0.000 0.719 103 K HN 0.286 nan 8.250 nan 0.000 0.446 104 S N 0.428 116.173 115.700 0.076 0.000 2.356 104 S HA -0.184 4.287 4.470 0.001 0.000 0.223 104 S C 1.831 176.462 174.600 0.051 0.000 1.032 104 S CA 1.218 59.454 58.200 0.061 0.000 1.005 104 S CB -0.454 62.786 63.200 0.067 0.000 0.867 104 S HN 0.348 nan 8.310 nan 0.000 0.449 105 Y N 2.545 122.843 120.300 -0.004 0.000 2.403 105 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 105 Y C 2.253 178.142 175.900 -0.018 0.000 1.143 105 Y CA 1.365 59.459 58.100 -0.010 0.000 1.257 105 Y CB -0.495 37.962 38.460 -0.006 0.000 0.984 105 Y HN 0.170 nan 8.280 nan 0.000 0.550 106 T N -0.050 114.515 114.554 0.018 0.000 2.976 106 T HA -0.046 4.304 4.350 0.001 0.000 0.257 106 T C 1.752 176.394 174.700 -0.097 0.000 1.051 106 T CA 1.115 63.193 62.100 -0.037 0.000 1.141 106 T CB 0.006 68.904 68.868 0.049 0.000 0.881 106 T HN 0.193 nan 8.240 nan 0.000 0.461 107 M N 0.385 119.944 119.600 -0.069 0.000 2.134 107 M HA 0.230 4.711 4.480 0.001 0.000 0.262 107 M C 2.123 178.328 176.300 -0.159 0.000 1.076 107 M CA 1.364 56.611 55.300 -0.088 0.000 1.143 107 M CB -0.816 31.758 32.600 -0.044 0.000 1.346 107 M HN 0.188 nan 8.290 nan 0.000 0.421 108 M N -0.761 118.746 119.600 -0.156 0.000 2.398 108 M HA 0.224 4.704 4.480 0.001 0.000 0.261 108 M C 1.280 177.439 176.300 -0.234 0.000 1.125 108 M CA 1.216 56.405 55.300 -0.185 0.000 1.183 108 M CB -0.867 31.665 32.600 -0.114 0.000 1.322 108 M HN 0.436 nan 8.290 nan 0.000 0.467 109 G N 1.203 109.826 108.800 -0.297 0.000 2.593 109 G HA2 -0.244 3.716 3.960 0.001 0.000 0.237 109 G HA3 -0.244 3.716 3.960 0.001 0.000 0.237 109 G C -0.106 174.645 174.900 -0.247 0.000 1.312 109 G CA 0.022 44.822 45.100 -0.500 0.000 0.896 109 G HN 0.374 nan 8.290 nan 0.000 0.574 110 K N -1.327 118.954 120.400 -0.199 0.000 2.092 110 K HA 0.642 4.962 4.320 0.001 0.000 0.256 110 K C 1.377 177.942 176.600 -0.058 0.000 1.041 110 K CA -0.231 56.023 56.287 -0.054 0.000 1.070 110 K CB 0.939 33.468 32.500 0.048 0.000 1.707 110 K HN 0.587 nan 8.250 nan 0.000 0.750 111 Q N 0.428 120.214 119.800 -0.024 0.000 2.589 111 Q HA 0.048 4.389 4.340 0.001 0.000 0.216 111 Q C -0.683 175.308 176.000 -0.015 0.000 0.774 111 Q CA -0.053 55.736 55.803 -0.024 0.000 0.909 111 Q CB 0.399 29.126 28.738 -0.018 0.000 1.283 111 Q HN 0.414 nan 8.270 nan 0.000 0.597 112 E N 1.717 121.915 120.200 -0.004 0.000 2.442 112 E HA 0.255 4.605 4.350 0.001 0.000 0.262 112 E C 0.152 176.751 176.600 -0.002 0.000 1.004 112 E CA 0.705 57.103 56.400 -0.003 0.000 0.928 112 E CB -0.060 29.641 29.700 0.002 0.000 0.937 112 E HN 0.282 nan 8.360 nan 0.000 0.446 113 K N 1.674 122.069 120.400 -0.009 0.000 3.069 113 K HA -0.282 4.038 4.320 0.001 0.000 0.267 113 K C 0.038 176.629 176.600 -0.015 0.000 1.082 113 K CA 1.280 57.559 56.287 -0.013 0.000 0.782 113 K CB -2.833 29.659 32.500 -0.013 0.000 1.230 113 K HN 0.892 nan 8.250 nan 0.000 0.488 114 D N -0.256 120.132 120.400 -0.021 0.000 3.164 114 D HA -0.179 4.462 4.640 0.001 0.000 0.200 114 D C 0.737 177.014 176.300 -0.039 0.000 1.222 114 D CA 1.728 55.707 54.000 -0.035 0.000 0.871 114 D CB -0.242 40.533 40.800 -0.042 0.000 0.831 114 D HN 0.856 nan 8.370 nan 0.000 0.389 115 Q N 1.009 120.781 119.800 -0.047 0.000 2.186 115 Q HA 0.059 4.400 4.340 0.001 0.000 0.241 115 Q C 0.026 175.908 176.000 -0.196 0.000 0.849 115 Q CA -0.300 55.462 55.803 -0.068 0.000 1.053 115 Q CB 0.463 29.225 28.738 0.039 0.000 1.146 115 Q HN 0.579 nan 8.270 nan 0.000 0.475 116 Q N 0.221 119.927 119.800 -0.157 0.000 2.310 116 Q HA 0.107 4.448 4.340 0.001 0.000 0.315 116 Q C 0.662 176.507 176.000 -0.258 0.000 1.081 116 Q CA 0.374 56.062 55.803 -0.192 0.000 0.981 116 Q CB 0.177 28.823 28.738 -0.152 0.000 1.184 116 Q HN 0.258 nan 8.270 nan 0.000 0.389 117 G N 1.671 110.300 108.800 -0.285 0.000 2.485 117 G HA2 0.179 4.139 3.960 0.001 0.000 0.260 117 G HA3 0.179 4.139 3.960 0.001 0.000 0.260 117 G C 0.650 175.413 174.900 -0.228 0.000 1.459 117 G CA -0.654 44.278 45.100 -0.281 0.000 1.060 117 G HN 0.716 nan 8.290 nan 0.000 0.546 118 I N -0.024 120.451 120.570 -0.159 0.000 2.286 118 I HA -0.064 4.107 4.170 0.001 0.000 0.245 118 I C 2.643 178.667 176.117 -0.154 0.000 1.104 118 I CA 0.706 61.961 61.300 -0.074 0.000 1.397 118 I CB -0.253 37.761 38.000 0.024 0.000 1.072 118 I HN 0.346 nan 8.210 nan 0.000 0.417 119 I N 1.457 121.905 120.570 -0.204 0.000 2.099 119 I HA -0.198 3.973 4.170 0.001 0.000 0.239 119 I C -0.250 175.692 176.117 -0.290 0.000 1.066 119 I CA 1.593 62.714 61.300 -0.297 0.000 1.324 119 I CB -2.313 35.384 38.000 -0.506 0.000 1.037 119 I HN 0.160 nan 8.210 nan 0.000 0.401 120 P HA -0.194 nan 4.420 nan 0.000 0.215 120 P C 1.545 178.766 177.300 -0.131 0.000 1.157 120 P CA 1.702 64.713 63.100 -0.148 0.000 0.868 120 P CB -0.128 31.487 31.700 -0.141 0.000 0.788 121 Q N -0.307 119.274 119.800 -0.365 0.000 1.948 121 Q HA -0.156 4.185 4.340 0.001 0.000 0.205 121 Q C 2.471 178.091 176.000 -0.633 0.000 0.992 121 Q CA 1.173 56.575 55.803 -0.668 0.000 0.849 121 Q CB -1.048 26.929 28.738 -1.269 0.000 0.918 121 Q HN 0.151 nan 8.270 nan 0.000 0.421 122 L N 0.490 121.354 121.223 -0.598 0.000 2.054 122 L HA -0.343 3.998 4.340 0.001 0.000 0.220 122 L C 2.424 179.316 176.870 0.037 0.000 1.081 122 L CA 1.702 56.580 54.840 0.063 0.000 0.780 122 L CB -0.411 41.780 42.059 0.221 0.000 0.893 122 L HN 0.443 nan 8.230 nan 0.000 0.438 123 C N -0.021 119.301 119.300 0.035 0.000 2.413 123 C HA -0.225 4.235 4.460 0.001 0.000 0.278 123 C C 2.677 177.842 174.990 0.291 0.000 1.224 123 C CA 1.449 60.584 59.018 0.195 0.000 1.732 123 C CB -0.899 27.002 27.740 0.269 0.000 2.050 123 C HN 0.675 nan 8.230 nan 0.000 0.463 124 E N 0.211 120.514 120.200 0.170 0.000 2.130 124 E HA -0.289 4.062 4.350 0.001 0.000 0.196 124 E C 1.722 178.266 176.600 -0.094 0.000 0.998 124 E CA 1.652 57.883 56.400 -0.281 0.000 0.806 124 E CB -0.238 29.006 29.700 -0.760 0.000 0.738 124 E HN 0.553 nan 8.360 nan 0.000 0.459 125 D N 0.013 120.391 120.400 -0.037 0.000 2.123 125 D HA -0.145 4.495 4.640 0.001 0.000 0.200 125 D C 2.132 178.460 176.300 0.048 0.000 0.976 125 D CA 0.628 54.649 54.000 0.035 0.000 0.831 125 D CB -0.079 40.826 40.800 0.175 0.000 0.974 125 D HN 0.232 nan 8.370 nan 0.000 0.469 126 L N -0.068 121.159 121.223 0.007 0.000 2.012 126 L HA -0.144 4.197 4.340 0.001 0.000 0.210 126 L C 2.087 178.829 176.870 -0.215 0.000 1.073 126 L CA 1.680 56.425 54.840 -0.158 0.000 0.748 126 L CB -0.982 40.810 42.059 -0.446 0.000 0.891 126 L HN -0.084 nan 8.230 nan 0.000 0.431 127 F N -0.835 119.119 119.950 0.007 0.000 2.325 127 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 127 F C 2.891 178.682 175.800 -0.016 0.000 1.090 127 F CA 1.349 59.358 58.000 0.016 0.000 1.392 127 F CB -0.860 38.184 39.000 0.073 0.000 1.053 127 F HN 0.216 nan 8.300 nan 0.000 0.521 128 S N 0.233 115.999 115.700 0.110 0.000 2.383 128 S HA -0.137 4.333 4.470 0.001 0.000 0.227 128 S C 2.195 176.790 174.600 -0.008 0.000 1.026 128 S CA 1.059 59.276 58.200 0.028 0.000 0.981 128 S CB -0.122 63.065 63.200 -0.022 0.000 0.818 128 S HN 0.337 nan 8.310 nan 0.000 0.472 129 R N 0.197 120.686 120.500 -0.020 0.000 2.189 129 R HA 0.170 4.510 4.340 0.001 0.000 0.218 129 R C 2.111 178.350 176.300 -0.102 0.000 1.074 129 R CA 1.185 57.233 56.100 -0.087 0.000 0.991 129 R CB -0.275 29.921 30.300 -0.172 0.000 0.883 129 R HN 0.482 nan 8.270 nan 0.000 0.457 130 I N 0.972 121.487 120.570 -0.092 0.000 2.277 130 I HA -0.182 3.988 4.170 0.001 0.000 0.243 130 I C 1.628 177.643 176.117 -0.170 0.000 1.094 130 I CA 0.879 62.006 61.300 -0.287 0.000 1.393 130 I CB -0.365 37.459 38.000 -0.293 0.000 1.078 130 I HN 0.117 nan 8.210 nan 0.000 0.417 131 N N 0.998 119.678 118.700 -0.033 0.000 2.223 131 N HA -0.157 4.583 4.740 0.001 0.000 0.185 131 N C 0.997 176.496 175.510 -0.019 0.000 1.016 131 N CA 1.241 54.292 53.050 0.000 0.000 0.863 131 N CB -0.300 38.212 38.487 0.042 0.000 0.983 131 N HN 0.347 nan 8.380 nan 0.000 0.429 132 D N 0.342 120.721 120.400 -0.035 0.000 2.336 132 D HA 0.008 4.648 4.640 0.001 0.000 0.229 132 D C -0.034 176.243 176.300 -0.037 0.000 1.061 132 D CA 0.335 54.315 54.000 -0.033 0.000 0.875 132 D CB -0.096 40.681 40.800 -0.040 0.000 0.904 132 D HN 0.016 nan 8.370 nan 0.000 0.525 133 T N 0.142 114.666 114.554 -0.050 0.000 2.834 133 T HA 0.055 4.405 4.350 0.001 0.000 0.298 133 T C 0.991 175.696 174.700 0.008 0.000 0.966 133 T CA 0.497 62.583 62.100 -0.024 0.000 1.141 133 T CB 1.143 69.992 68.868 -0.031 0.000 0.905 133 T HN -0.121 nan 8.240 nan 0.000 0.535 134 T N 3.619 118.183 114.554 0.017 0.000 3.293 134 T HA 0.230 4.580 4.350 0.001 0.000 0.276 134 T C -0.003 174.719 174.700 0.036 0.000 1.003 134 T CA -0.665 61.449 62.100 0.023 0.000 0.916 134 T CB -0.559 68.316 68.868 0.011 0.000 1.134 134 T HN 0.538 nan 8.240 nan 0.000 0.530 135 N N 0.549 119.283 118.700 0.056 0.000 2.483 135 N HA 0.265 5.006 4.740 0.001 0.000 0.267 135 N C 0.373 175.934 175.510 0.084 0.000 0.998 135 N CA -0.555 52.535 53.050 0.067 0.000 0.918 135 N CB 1.336 39.868 38.487 0.074 0.000 1.215 135 N HN -0.092 nan 8.380 nan 0.000 0.500 136 D N 1.764 122.207 120.400 0.070 0.000 2.384 136 D HA -0.097 4.544 4.640 0.001 0.000 0.222 136 D C 0.451 176.801 176.300 0.083 0.000 0.976 136 D CA 0.681 54.721 54.000 0.067 0.000 0.915 136 D CB 0.155 40.983 40.800 0.046 0.000 0.896 136 D HN 0.564 nan 8.370 nan 0.000 0.523 137 N N -0.142 118.628 118.700 0.117 0.000 2.467 137 N HA -0.016 4.724 4.740 0.001 0.000 0.184 137 N C 0.171 175.759 175.510 0.130 0.000 1.106 137 N CA 0.344 53.493 53.050 0.165 0.000 0.892 137 N CB 0.295 38.881 38.487 0.165 0.000 0.969 137 N HN 0.150 nan 8.380 nan 0.000 0.454 138 M N 0.914 120.596 119.600 0.136 0.000 2.101 138 M HA 0.227 4.707 4.480 0.001 0.000 0.340 138 M C -0.112 176.338 176.300 0.249 0.000 1.057 138 M CA -0.602 54.798 55.300 0.167 0.000 0.984 138 M CB 1.070 33.845 32.600 0.291 0.000 1.560 138 M HN -0.136 nan 8.290 nan 0.000 0.435 139 S N 3.152 118.923 115.700 0.119 0.000 2.536 139 S HA 0.873 5.343 4.470 0.001 0.000 0.298 139 S C -1.171 173.484 174.600 0.092 0.000 1.083 139 S CA -0.622 57.694 58.200 0.193 0.000 0.995 139 S CB 1.862 65.103 63.200 0.069 0.000 1.058 139 S HN 0.489 nan 8.310 nan 0.000 0.488 140 Y N 0.442 120.765 120.300 0.039 0.000 2.630 140 Y HA 0.774 5.325 4.550 0.001 0.000 0.337 140 Y C 0.196 176.125 175.900 0.049 0.000 1.051 140 Y CA -0.933 57.186 58.100 0.032 0.000 1.121 140 Y CB 2.314 40.862 38.460 0.146 0.000 1.299 140 Y HN 1.001 nan 8.280 nan 0.000 0.498 141 S N -0.289 115.521 115.700 0.182 0.000 2.603 141 S HA 0.683 5.153 4.470 0.001 0.000 0.274 141 S C -1.937 172.774 174.600 0.184 0.000 1.168 141 S CA -0.813 57.474 58.200 0.144 0.000 0.963 141 S CB 0.856 64.078 63.200 0.037 0.000 1.078 141 S HN 0.341 nan 8.310 nan 0.000 0.477 142 V N 2.747 122.789 119.914 0.214 0.000 2.376 142 V HA 0.484 4.605 4.120 0.001 0.000 0.287 142 V C -0.347 175.835 176.094 0.147 0.000 1.015 142 V CA -0.404 62.014 62.300 0.197 0.000 0.834 142 V CB 1.211 33.158 31.823 0.207 0.000 1.001 142 V HN 0.952 nan 8.190 nan 0.000 0.428 143 E N 3.300 123.548 120.200 0.079 0.000 2.166 143 E HA 0.659 5.009 4.350 0.001 0.000 0.275 143 E C -1.168 175.420 176.600 -0.019 0.000 0.941 143 E CA -0.558 55.861 56.400 0.032 0.000 0.784 143 E CB 2.657 32.361 29.700 0.006 0.000 1.115 143 E HN 0.459 nan 8.360 nan 0.000 0.399 144 V N 1.829 121.712 119.914 -0.052 0.000 2.667 144 V HA 0.518 4.638 4.120 0.001 0.000 0.308 144 V C -0.137 175.843 176.094 -0.190 0.000 1.048 144 V CA -0.591 61.598 62.300 -0.186 0.000 0.928 144 V CB 2.022 33.736 31.823 -0.181 0.000 1.004 144 V HN 0.568 nan 8.190 nan 0.000 0.444 145 S N 1.809 117.326 115.700 -0.304 0.000 2.540 145 S HA 0.742 5.213 4.470 0.001 0.000 0.275 145 S C -2.011 172.479 174.600 -0.184 0.000 1.123 145 S CA -0.403 57.701 58.200 -0.161 0.000 0.907 145 S CB 1.579 64.720 63.200 -0.098 0.000 1.081 145 S HN 0.607 nan 8.310 nan 0.000 0.476 146 Y N 4.469 124.665 120.300 -0.173 0.000 2.457 146 Y HA 0.748 5.299 4.550 0.000 0.000 0.343 146 Y C -0.682 175.215 175.900 -0.004 0.000 0.994 146 Y CA -1.440 56.613 58.100 -0.077 0.000 1.031 146 Y CB 1.509 39.987 38.460 0.031 0.000 1.246 146 Y HN 0.887 nan 8.280 nan 0.000 0.449 147 M N 2.522 122.306 119.600 0.305 0.000 3.008 147 M HA 0.625 5.105 4.480 0.001 0.000 0.271 147 M C -2.197 174.130 176.300 0.044 0.000 1.265 147 M CA -0.880 54.447 55.300 0.046 0.000 0.817 147 M CB 3.021 35.662 32.600 0.068 0.000 1.638 147 M HN 0.561 nan 8.290 nan 0.000 0.479 148 E N 0.822 121.029 120.200 0.012 0.000 2.272 148 E HA 0.677 5.027 4.350 0.001 0.000 0.269 148 E C -1.916 174.721 176.600 0.063 0.000 0.877 148 E CA -0.735 55.684 56.400 0.031 0.000 0.755 148 E CB 2.760 32.440 29.700 -0.034 0.000 1.192 148 E HN 0.699 nan 8.360 nan 0.000 0.422 149 I N 4.359 124.980 120.570 0.085 0.000 2.390 149 I HA 0.267 4.437 4.170 0.001 0.000 0.283 149 I C -1.226 174.919 176.117 0.046 0.000 1.016 149 I CA -0.713 60.640 61.300 0.088 0.000 1.151 149 I CB 0.714 38.819 38.000 0.176 0.000 1.293 149 I HN 0.443 nan 8.210 nan 0.000 0.458 150 Y N 4.974 125.234 120.300 -0.067 0.000 2.409 150 Y HA 0.270 4.820 4.550 0.001 0.000 0.343 150 Y C 0.949 176.824 175.900 -0.042 0.000 0.973 150 Y CA -1.040 57.007 58.100 -0.088 0.000 1.064 150 Y CB 1.485 39.900 38.460 -0.076 0.000 1.207 150 Y HN 0.665 nan 8.280 nan 0.000 0.452 151 C N 4.944 123.734 119.300 -0.850 0.000 4.104 151 C HA -0.241 4.220 4.460 0.001 0.000 0.295 151 C C 0.362 175.230 174.990 -0.203 0.000 1.491 151 C CA 1.307 59.991 59.018 -0.556 0.000 2.053 151 C CB -2.598 24.769 27.740 -0.621 0.000 1.287 151 C HN 0.910 nan 8.230 nan 0.000 0.771 152 E N -1.693 118.438 120.200 -0.115 0.000 2.340 152 E HA -0.217 4.133 4.350 0.001 0.000 0.240 152 E C 0.067 176.679 176.600 0.019 0.000 1.154 152 E CA 1.216 57.615 56.400 -0.000 0.000 0.717 152 E CB -1.185 28.536 29.700 0.035 0.000 1.250 152 E HN 0.839 nan 8.360 nan 0.000 0.386 153 R N -0.551 119.961 120.500 0.021 0.000 2.532 153 R HA 0.538 4.878 4.340 0.001 0.000 0.297 153 R C -0.338 175.988 176.300 0.043 0.000 0.984 153 R CA -0.935 55.184 56.100 0.032 0.000 0.884 153 R CB 2.038 32.364 30.300 0.044 0.000 1.182 153 R HN -0.092 nan 8.270 nan 0.000 0.442 154 V N 3.826 123.751 119.914 0.019 0.000 2.427 154 V HA 0.220 4.340 4.120 0.001 0.000 0.268 154 V C 0.531 176.631 176.094 0.010 0.000 1.046 154 V CA -0.252 62.058 62.300 0.016 0.000 0.970 154 V CB 0.803 32.619 31.823 -0.010 0.000 1.001 154 V HN 0.592 nan 8.190 nan 0.000 0.476 155 R N 3.977 124.483 120.500 0.010 0.000 2.255 155 R HA 0.200 4.540 4.340 0.001 0.000 0.326 155 R C -0.142 176.135 176.300 -0.037 0.000 0.986 155 R CA -0.642 55.450 56.100 -0.014 0.000 0.847 155 R CB 0.777 31.062 30.300 -0.024 0.000 1.111 155 R HN 0.760 nan 8.270 nan 0.000 0.452 156 D N 5.797 126.175 120.400 -0.037 0.000 2.429 156 D HA -0.065 4.576 4.640 0.001 0.000 0.253 156 D C 0.972 177.221 176.300 -0.085 0.000 1.294 156 D CA 0.087 54.060 54.000 -0.044 0.000 1.063 156 D CB 0.484 41.268 40.800 -0.026 0.000 1.096 156 D HN 0.643 nan 8.370 nan 0.000 0.516 157 L N 3.966 125.093 121.223 -0.159 0.000 2.651 157 L HA -0.098 4.242 4.340 0.001 0.000 0.236 157 L C 1.270 178.016 176.870 -0.206 0.000 1.173 157 L CA 0.813 55.489 54.840 -0.273 0.000 0.843 157 L CB -0.061 41.640 42.059 -0.596 0.000 0.964 157 L HN 0.521 nan 8.230 nan 0.000 0.454 158 L N -3.588 117.580 121.223 -0.093 0.000 3.347 158 L HA 0.500 4.840 4.340 0.001 0.000 0.306 158 L C -0.338 176.523 176.870 -0.016 0.000 1.301 158 L CA -0.465 54.362 54.840 -0.023 0.000 0.985 158 L CB -0.251 41.839 42.059 0.051 0.000 1.400 158 L HN 0.104 nan 8.230 nan 0.000 0.601 159 N N -0.358 118.323 118.700 -0.031 0.000 3.441 159 N HA 0.393 5.133 4.740 0.001 0.000 0.313 159 N C -2.390 173.105 175.510 -0.025 0.000 1.526 159 N CA -0.508 52.529 53.050 -0.021 0.000 0.871 159 N CB 1.306 39.785 38.487 -0.013 0.000 1.779 159 N HN -0.120 nan 8.380 nan 0.000 0.529 160 P HA 0.171 nan 4.420 nan 0.000 0.204 160 P C -0.759 176.530 177.300 -0.018 0.000 1.214 160 P CA 1.453 64.542 63.100 -0.018 0.000 0.902 160 P CB 0.241 31.934 31.700 -0.013 0.000 0.733 161 K N -1.874 118.519 120.400 -0.012 0.000 2.680 161 K HA 0.207 4.528 4.320 0.001 0.000 0.295 161 K C -0.364 176.233 176.600 -0.005 0.000 1.052 161 K CA -0.705 55.576 56.287 -0.010 0.000 0.863 161 K CB -0.008 32.487 32.500 -0.009 0.000 1.549 161 K HN 0.216 nan 8.250 nan 0.000 0.391 166 L N 1.771 122.990 121.223 -0.007 0.000 2.557 166 L HA -0.019 4.321 4.340 0.001 0.000 0.308 166 L C 0.888 177.738 176.870 -0.034 0.000 1.283 166 L CA 0.548 55.374 54.840 -0.022 0.000 0.847 166 L CB -0.047 41.996 42.059 -0.026 0.000 1.088 166 L HN 0.350 nan 8.230 nan 0.000 0.537 167 R N 1.016 121.479 120.500 -0.062 0.000 2.686 167 R HA 0.560 4.901 4.340 0.001 0.000 0.286 167 R C -1.496 174.698 176.300 -0.177 0.000 0.969 167 R CA -0.690 55.363 56.100 -0.078 0.000 0.898 167 R CB 2.172 32.444 30.300 -0.047 0.000 1.183 167 R HN 0.433 nan 8.270 nan 0.000 0.456 168 V N 5.643 125.427 119.914 -0.218 0.000 2.385 168 V HA 0.390 4.510 4.120 0.001 0.000 0.269 168 V C 0.004 175.792 176.094 -0.511 0.000 1.043 168 V CA -0.210 61.829 62.300 -0.435 0.000 0.906 168 V CB 0.952 32.457 31.823 -0.530 0.000 0.995 168 V HN 0.804 nan 8.190 nan 0.000 0.467 169 R N 3.870 124.003 120.500 -0.612 0.000 2.603 169 R HA 0.550 4.891 4.340 0.001 0.000 0.225 169 R C -0.778 175.444 176.300 -0.131 0.000 1.300 169 R CA -0.748 55.156 56.100 -0.328 0.000 1.075 169 R CB 0.781 30.840 30.300 -0.403 0.000 1.663 169 R HN 0.678 nan 8.270 nan 0.000 0.546 170 E N 0.715 121.057 120.200 0.236 0.000 3.386 170 E HA 0.073 4.423 4.350 0.001 0.000 0.236 170 E C -1.163 175.660 176.600 0.371 0.000 1.227 170 E CA -0.220 56.408 56.400 0.380 0.000 0.970 170 E CB -0.249 29.760 29.700 0.515 0.000 1.343 170 E HN 0.411 nan 8.360 nan 0.000 0.397 171 H N 3.189 122.509 119.070 0.417 0.000 3.152 171 H HA -0.058 4.499 4.556 0.001 0.000 0.319 171 H C -1.430 173.967 175.328 0.115 0.000 0.994 171 H CA -0.065 56.117 56.048 0.223 0.000 1.370 171 H CB 0.892 30.636 29.762 -0.029 0.000 1.322 171 H HN 0.374 nan 8.280 nan 0.000 0.590 172 P HA -0.278 nan 4.420 nan 0.000 0.209 172 P C 1.789 179.184 177.300 0.158 0.000 1.080 172 P CA 1.653 64.823 63.100 0.117 0.000 0.971 172 P CB 0.171 31.910 31.700 0.065 0.000 0.768 173 L N -1.680 119.658 121.223 0.191 0.000 2.116 173 L HA -0.020 4.320 4.340 0.001 0.000 0.200 173 L C 2.736 179.647 176.870 0.069 0.000 1.084 173 L CA 0.701 55.602 54.840 0.103 0.000 0.766 173 L CB -1.249 40.850 42.059 0.067 0.000 0.930 173 L HN -0.125 nan 8.230 nan 0.000 0.453 174 L N 0.006 121.238 121.223 0.015 0.000 2.085 174 L HA -0.130 4.210 4.340 0.001 0.000 0.218 174 L C 1.273 178.146 176.870 0.005 0.000 1.080 174 L CA 1.419 56.216 54.840 -0.071 0.000 0.776 174 L CB -2.222 39.663 42.059 -0.290 0.000 0.891 174 L HN 0.538 nan 8.230 nan 0.000 0.437 175 G N -0.952 107.906 108.800 0.096 0.000 2.526 175 G HA2 -0.127 3.833 3.960 0.001 0.000 0.250 175 G HA3 -0.127 3.833 3.960 0.001 0.000 0.250 175 G C -2.779 172.228 174.900 0.179 0.000 1.289 175 G CA -0.598 44.578 45.100 0.125 0.000 0.947 175 G HN 0.187 nan 8.290 nan 0.000 0.517 176 P HA 0.425 nan 4.420 nan 0.000 0.264 176 P C -0.654 176.715 177.300 0.116 0.000 1.179 176 P CA 1.133 64.219 63.100 -0.023 0.000 0.763 176 P CB -0.004 31.549 31.700 -0.245 0.000 0.806 177 Y N -0.929 119.243 120.300 -0.212 0.000 2.583 177 Y HA 0.464 5.014 4.550 0.000 0.000 0.330 177 Y C -1.873 173.939 175.900 -0.148 0.000 1.185 177 Y CA -1.482 56.534 58.100 -0.141 0.000 1.107 177 Y CB 0.233 38.652 38.460 -0.068 0.000 1.344 177 Y HN 0.032 nan 8.280 nan 0.000 0.463 178 V N 3.416 123.281 119.914 -0.082 0.000 2.368 178 V HA 0.206 4.327 4.120 0.001 0.000 0.266 178 V C 0.348 176.398 176.094 -0.073 0.000 1.045 178 V CA -0.431 61.775 62.300 -0.157 0.000 0.899 178 V CB 0.770 32.549 31.823 -0.074 0.000 1.006 178 V HN 0.840 nan 8.190 nan 0.000 0.470 179 E N 3.893 123.975 120.200 -0.197 0.000 2.442 179 E HA -0.026 4.324 4.350 0.001 0.000 0.262 179 E C 0.313 176.925 176.600 0.020 0.000 1.004 179 E CA 0.147 56.529 56.400 -0.029 0.000 0.928 179 E CB 0.250 29.901 29.700 -0.083 0.000 0.937 179 E HN 0.751 nan 8.360 nan 0.000 0.446 180 D N 1.152 121.592 120.400 0.067 0.000 2.983 180 D HA -0.217 4.423 4.640 0.001 0.000 0.225 180 D C -0.539 175.776 176.300 0.025 0.000 1.174 180 D CA 0.541 54.565 54.000 0.040 0.000 0.831 180 D CB -0.602 40.211 40.800 0.022 0.000 1.104 180 D HN 0.186 nan 8.370 nan 0.000 0.421 181 L N 1.673 122.915 121.223 0.031 0.000 2.290 181 L HA 0.245 4.585 4.340 0.001 0.000 0.284 181 L C 0.670 177.549 176.870 0.015 0.000 1.078 181 L CA -0.041 54.809 54.840 0.016 0.000 0.815 181 L CB 1.010 43.077 42.059 0.013 0.000 1.162 181 L HN 0.104 nan 8.230 nan 0.000 0.435 182 S N 4.937 120.641 115.700 0.007 0.000 2.546 182 S HA 0.093 4.563 4.470 0.001 0.000 0.290 182 S C -0.008 174.590 174.600 -0.004 0.000 1.290 182 S CA -0.233 57.969 58.200 0.004 0.000 1.069 182 S CB 0.360 63.562 63.200 0.003 0.000 0.846 182 S HN 0.661 nan 8.310 nan 0.000 0.495 183 K N 3.718 124.114 120.400 -0.006 0.000 2.621 183 K HA 0.407 4.728 4.320 0.001 0.000 0.233 183 K C -1.296 175.299 176.600 -0.009 0.000 0.972 183 K CA -0.464 55.813 56.287 -0.016 0.000 0.988 183 K CB 0.412 32.903 32.500 -0.016 0.000 1.187 183 K HN 0.772 nan 8.250 nan 0.000 0.471 184 L N 3.208 124.425 121.223 -0.009 0.000 2.275 184 L HA 0.552 4.892 4.340 0.001 0.000 0.288 184 L C 0.263 177.145 176.870 0.021 0.000 1.046 184 L CA -1.025 53.818 54.840 0.006 0.000 0.805 184 L CB 1.650 43.714 42.059 0.009 0.000 1.193 184 L HN 0.572 nan 8.230 nan 0.000 0.426 185 A N 4.014 126.852 122.820 0.031 0.000 2.409 185 A HA 0.573 4.894 4.320 0.001 0.000 0.267 185 A C 0.026 177.654 177.584 0.072 0.000 1.127 185 A CA -0.437 51.635 52.037 0.058 0.000 0.795 185 A CB 0.393 19.424 19.000 0.051 0.000 1.061 185 A HN 0.576 nan 8.150 nan 0.000 0.502 186 V N 0.747 120.735 119.914 0.123 0.000 2.881 186 V HA 0.847 4.968 4.120 0.001 0.000 0.316 186 V C 0.518 176.703 176.094 0.151 0.000 1.070 186 V CA 0.121 62.482 62.300 0.101 0.000 0.976 186 V CB 1.487 33.366 31.823 0.094 0.000 1.038 186 V HN 1.064 nan 8.190 nan 0.000 0.446 187 T N -1.873 112.693 114.554 0.020 0.000 3.288 187 T HA 0.543 4.893 4.350 0.001 0.000 0.293 187 T C 0.176 174.790 174.700 -0.144 0.000 1.008 187 T CA 0.336 62.466 62.100 0.049 0.000 0.929 187 T CB -0.688 68.209 68.868 0.049 0.000 1.152 187 T HN 1.813 nan 8.240 nan 0.000 0.517 188 S N -0.605 114.754 115.700 -0.568 0.000 2.622 188 S HA 0.352 4.822 4.470 0.001 0.000 0.275 188 S C -0.001 174.008 174.600 -0.985 0.000 1.112 188 S CA -0.803 56.980 58.200 -0.696 0.000 0.837 188 S CB 0.545 63.584 63.200 -0.268 0.000 1.082 188 S HN 0.061 nan 8.310 nan 0.000 0.456 189 Y N 2.799 122.593 120.300 -0.843 0.000 2.070 189 Y HA -0.113 4.437 4.550 0.001 0.000 0.280 189 Y C 2.160 177.892 175.900 -0.279 0.000 1.148 189 Y CA 2.598 60.414 58.100 -0.474 0.000 1.125 189 Y CB -0.738 37.624 38.460 -0.162 0.000 0.975 189 Y HN 0.815 nan 8.280 nan 0.000 0.492 190 N N 0.726 119.309 118.700 -0.195 0.000 2.049 190 N HA -0.240 4.500 4.740 0.001 0.000 0.198 190 N C 1.416 176.759 175.510 -0.278 0.000 1.030 190 N CA 2.100 55.009 53.050 -0.236 0.000 0.870 190 N CB -0.687 37.745 38.487 -0.091 0.000 1.045 190 N HN 0.481 nan 8.380 nan 0.000 0.434 191 D N 0.590 120.846 120.400 -0.240 0.000 2.149 191 D HA -0.065 4.576 4.640 0.001 0.000 0.198 191 D C 1.919 178.112 176.300 -0.178 0.000 0.990 191 D CA 0.343 54.236 54.000 -0.179 0.000 0.839 191 D CB -0.147 40.562 40.800 -0.153 0.000 0.948 191 D HN 0.310 nan 8.370 nan 0.000 0.460 192 I N 0.016 120.432 120.570 -0.256 0.000 2.761 192 I HA -0.212 3.959 4.170 0.001 0.000 0.261 192 I C 1.893 177.890 176.117 -0.199 0.000 1.198 192 I CA 0.700 61.922 61.300 -0.130 0.000 1.482 192 I CB 0.211 38.209 38.000 -0.004 0.000 1.100 192 I HN -0.081 nan 8.210 nan 0.000 0.445 193 Q N 0.960 120.505 119.800 -0.424 0.000 2.172 193 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 193 Q C 1.597 177.475 176.000 -0.202 0.000 0.964 193 Q CA 1.728 57.271 55.803 -0.433 0.000 0.855 193 Q CB -0.142 28.215 28.738 -0.635 0.000 0.918 193 Q HN 0.434 nan 8.270 nan 0.000 0.444 194 D N -0.108 120.202 120.400 -0.151 0.000 2.084 194 D HA -0.145 4.495 4.640 0.001 0.000 0.194 194 D C 1.915 178.203 176.300 -0.020 0.000 0.990 194 D CA 1.177 55.132 54.000 -0.075 0.000 0.826 194 D CB -0.248 40.514 40.800 -0.062 0.000 0.971 194 D HN 0.290 nan 8.370 nan 0.000 0.453 195 L N 0.222 121.449 121.223 0.006 0.000 2.089 195 L HA -0.221 4.120 4.340 0.001 0.000 0.213 195 L C 2.673 179.645 176.870 0.169 0.000 1.079 195 L CA 0.964 55.858 54.840 0.091 0.000 0.758 195 L CB -0.355 41.775 42.059 0.117 0.000 0.891 195 L HN 0.086 nan 8.230 nan 0.000 0.433 196 M N -0.535 119.126 119.600 0.103 0.000 2.066 196 M HA -0.221 4.259 4.480 0.001 0.000 0.259 196 M C 2.011 178.360 176.300 0.082 0.000 1.074 196 M CA 1.835 57.179 55.300 0.074 0.000 1.114 196 M CB -0.471 32.053 32.600 -0.127 0.000 1.306 196 M HN 0.242 nan 8.290 nan 0.000 0.411 197 D N -0.162 120.243 120.400 0.007 0.000 2.116 197 D HA -0.187 4.454 4.640 0.001 0.000 0.193 197 D C 1.978 178.297 176.300 0.033 0.000 0.998 197 D CA 1.868 55.871 54.000 0.006 0.000 0.836 197 D CB -0.582 40.204 40.800 -0.023 0.000 0.951 197 D HN 0.314 nan 8.370 nan 0.000 0.449 198 S N 0.148 115.872 115.700 0.040 0.000 2.382 198 S HA -0.100 4.370 4.470 0.001 0.000 0.228 198 S C 2.006 176.633 174.600 0.044 0.000 1.027 198 S CA 1.814 60.034 58.200 0.032 0.000 0.991 198 S CB -0.516 62.703 63.200 0.031 0.000 0.823 198 S HN 0.324 nan 8.310 nan 0.000 0.469 199 G N 2.263 111.138 108.800 0.125 0.000 2.575 199 G HA2 -0.223 3.738 3.960 0.001 0.000 0.215 199 G HA3 -0.223 3.738 3.960 0.001 0.000 0.215 199 G C 1.284 176.207 174.900 0.038 0.000 1.262 199 G CA 0.874 46.041 45.100 0.112 0.000 0.807 199 G HN 0.625 nan 8.290 nan 0.000 0.567 200 N N 0.784 119.584 118.700 0.167 0.000 2.405 200 N HA -0.127 4.614 4.740 0.001 0.000 0.189 200 N C 1.803 177.325 175.510 0.019 0.000 1.021 200 N CA 1.148 54.252 53.050 0.090 0.000 0.891 200 N CB -0.184 38.356 38.487 0.088 0.000 0.955 200 N HN 0.489 nan 8.380 nan 0.000 0.443 201 K N 1.046 121.452 120.400 0.009 0.000 2.044 201 K HA -0.044 4.277 4.320 0.001 0.000 0.204 201 K C -0.013 176.568 176.600 -0.032 0.000 1.049 201 K CA 0.909 57.190 56.287 -0.010 0.000 0.945 201 K CB -0.816 31.681 32.500 -0.006 0.000 0.724 201 K HN 0.109 nan 8.250 nan 0.000 0.440 202 P HA -0.121 nan 4.420 nan 0.000 0.216 202 P C 0.556 177.806 177.300 -0.083 0.000 1.153 202 P CA 1.121 64.178 63.100 -0.072 0.000 0.848 202 P CB -0.172 31.469 31.700 -0.098 0.000 0.787 213 T N -0.964 113.519 114.554 -0.118 0.000 3.018 213 T HA 0.621 4.971 4.350 0.001 0.000 0.338 213 T C 0.611 175.234 174.700 -0.128 0.000 1.208 213 T CA 0.239 62.240 62.100 -0.166 0.000 0.963 213 T CB 0.717 69.475 68.868 -0.185 0.000 1.697 213 T HN 0.971 nan 8.240 nan 0.000 0.560 214 S N 0.843 116.463 115.700 -0.134 0.000 2.605 214 S HA 0.349 4.819 4.470 0.001 0.000 0.142 214 S C 0.242 174.807 174.600 -0.057 0.000 1.452 214 S CA -0.005 58.146 58.200 -0.081 0.000 1.240 214 S CB -0.510 62.647 63.200 -0.073 0.000 1.538 214 S HN 1.165 nan 8.310 nan 0.000 0.394 215 S N 2.213 117.887 115.700 -0.044 0.000 3.232 215 S HA -0.222 4.248 4.470 0.001 0.000 0.301 215 S C 0.608 175.198 174.600 -0.016 0.000 0.795 215 S CA 1.345 59.533 58.200 -0.021 0.000 1.314 215 S CB -0.719 62.476 63.200 -0.008 0.000 0.834 215 S HN 0.786 nan 8.310 nan 0.000 0.436 216 R N 0.040 120.526 120.500 -0.023 0.000 2.549 216 R HA 0.178 4.519 4.340 0.001 0.000 0.361 216 R C -0.290 176.006 176.300 -0.007 0.000 0.969 216 R CA 0.570 56.676 56.100 0.010 0.000 1.158 216 R CB 0.879 31.217 30.300 0.063 0.000 1.456 216 R HN 0.668 nan 8.270 nan 0.000 0.540 217 S N -0.437 115.233 115.700 -0.050 0.000 2.568 217 S HA 0.442 4.912 4.470 0.001 0.000 0.293 217 S C -0.757 173.780 174.600 -0.106 0.000 1.089 217 S CA -1.035 57.069 58.200 -0.161 0.000 0.945 217 S CB 1.434 64.629 63.200 -0.008 0.000 1.077 217 S HN 0.092 nan 8.310 nan 0.000 0.485 218 H N 1.089 120.219 119.070 0.101 0.000 2.767 218 H HA 0.536 5.092 4.556 0.000 0.000 0.316 218 H C 0.105 175.513 175.328 0.133 0.000 1.059 218 H CA -0.203 55.912 56.048 0.111 0.000 1.461 218 H CB 0.340 30.173 29.762 0.119 0.000 1.475 218 H HN 0.864 nan 8.280 nan 0.000 0.531 219 A N 4.334 127.317 122.820 0.271 0.000 2.253 219 A HA 0.419 4.739 4.320 0.001 0.000 0.316 219 A C -0.137 177.652 177.584 0.342 0.000 1.327 219 A CA -0.684 51.535 52.037 0.303 0.000 0.917 219 A CB 0.242 19.433 19.000 0.317 0.000 1.162 219 A HN 0.471 nan 8.150 nan 0.000 0.535 220 V N 3.728 123.849 119.914 0.345 0.000 2.311 220 V HA 0.248 4.369 4.120 0.001 0.000 0.275 220 V C -0.694 175.560 176.094 0.267 0.000 1.022 220 V CA -0.179 62.277 62.300 0.260 0.000 0.830 220 V CB 0.413 32.348 31.823 0.187 0.000 1.012 220 V HN 0.756 nan 8.190 nan 0.000 0.452 221 F N 5.696 125.623 119.950 -0.038 0.000 2.350 221 F HA 0.472 5.000 4.527 0.002 0.000 0.365 221 F C 0.501 176.235 175.800 -0.109 0.000 1.122 221 F CA -0.125 57.740 58.000 -0.226 0.000 1.139 221 F CB 0.463 39.174 39.000 -0.481 0.000 1.220 221 F HN 0.492 nan 8.300 nan 0.000 0.499 222 N N 6.308 124.815 118.700 -0.322 0.000 2.417 222 N HA 0.659 5.399 4.740 0.001 0.000 0.300 222 N C -1.296 174.033 175.510 -0.301 0.000 1.102 222 N CA -0.810 52.122 53.050 -0.197 0.000 0.886 222 N CB 1.980 40.400 38.487 -0.112 0.000 1.203 222 N HN 0.413 nan 8.380 nan 0.000 0.496 223 I N 2.144 122.639 120.570 -0.126 0.000 2.569 223 I HA 0.342 4.512 4.170 0.001 0.000 0.290 223 I C -0.999 175.107 176.117 -0.018 0.000 1.088 223 I CA -0.711 60.540 61.300 -0.081 0.000 1.047 223 I CB 2.172 40.165 38.000 -0.011 0.000 1.237 223 I HN 0.320 nan 8.210 nan 0.000 0.421 224 I N 6.048 126.618 120.570 0.000 0.000 2.371 224 I HA 0.232 4.402 4.170 0.001 0.000 0.282 224 I C -0.535 175.634 176.117 0.087 0.000 1.031 224 I CA -0.411 60.904 61.300 0.024 0.000 1.180 224 I CB 0.694 38.689 38.000 -0.008 0.000 1.336 224 I HN 0.346 nan 8.210 nan 0.000 0.467 225 F N 6.312 126.196 119.950 -0.109 0.000 2.424 225 F HA 0.455 4.983 4.527 0.002 0.000 0.356 225 F C 0.234 175.947 175.800 -0.145 0.000 1.110 225 F CA -0.263 57.648 58.000 -0.150 0.000 1.161 225 F CB 0.863 39.723 39.000 -0.234 0.000 1.115 225 F HN 0.324 nan 8.300 nan 0.000 0.507 226 T N 6.392 120.679 114.554 -0.444 0.000 2.829 226 T HA 0.405 4.755 4.350 0.001 0.000 0.280 226 T C -0.795 173.410 174.700 -0.826 0.000 0.999 226 T CA -0.680 61.114 62.100 -0.511 0.000 0.983 226 T CB 1.426 70.143 68.868 -0.253 0.000 0.968 226 T HN 0.506 nan 8.240 nan 0.000 0.446 227 Q N 2.124 121.467 119.800 -0.762 0.000 2.327 227 Q HA 0.394 4.734 4.340 0.001 0.000 0.270 227 Q C -0.854 174.850 176.000 -0.492 0.000 1.022 227 Q CA -0.658 54.647 55.803 -0.830 0.000 0.773 227 Q CB 2.182 30.481 28.738 -0.732 0.000 1.251 227 Q HN 0.409 nan 8.270 nan 0.000 0.457 228 K N 2.224 122.356 120.400 -0.447 0.000 2.235 228 K HA 0.432 4.752 4.320 0.001 0.000 0.266 228 K C -0.647 175.852 176.600 -0.168 0.000 0.980 228 K CA -0.564 55.582 56.287 -0.235 0.000 0.849 228 K CB 1.945 34.349 32.500 -0.160 0.000 1.098 228 K HN 0.283 nan 8.250 nan 0.000 0.445 229 R N 2.730 123.173 120.500 -0.095 0.000 2.393 229 R HA 0.142 4.482 4.340 0.001 0.000 0.315 229 R C -1.049 175.273 176.300 0.037 0.000 0.952 229 R CA -0.551 55.530 56.100 -0.031 0.000 0.842 229 R CB 0.890 31.161 30.300 -0.049 0.000 1.163 229 R HN 0.714 nan 8.270 nan 0.000 0.450 230 H N 3.584 122.636 119.070 -0.030 0.000 2.846 230 H HA 0.044 4.600 4.556 0.000 0.000 0.278 230 H C -1.070 174.250 175.328 -0.014 0.000 1.117 230 H CA -0.446 55.590 56.048 -0.019 0.000 1.406 230 H CB 0.896 30.654 29.762 -0.007 0.000 1.445 230 H HN 0.577 nan 8.280 nan 0.000 0.469 231 D N 4.096 124.319 120.400 -0.295 0.000 2.338 231 D HA 0.109 4.749 4.640 0.001 0.000 0.255 231 D C 1.132 177.194 176.300 -0.396 0.000 1.237 231 D CA 0.358 54.202 54.000 -0.260 0.000 0.883 231 D CB 0.881 41.589 40.800 -0.154 0.000 1.087 231 D HN 0.699 nan 8.370 nan 0.000 0.485 232 A N 4.470 127.128 122.820 -0.269 0.000 1.881 232 A HA -0.245 4.075 4.320 0.001 0.000 0.219 232 A C 0.920 178.408 177.584 -0.160 0.000 1.215 232 A CA 1.500 53.419 52.037 -0.197 0.000 0.648 232 A CB -0.607 18.344 19.000 -0.081 0.000 0.832 232 A HN 0.677 nan 8.150 nan 0.000 0.455 233 E N -2.121 118.009 120.200 -0.115 0.000 2.342 233 E HA 0.403 4.754 4.350 0.001 0.000 0.257 233 E C 1.136 177.682 176.600 -0.091 0.000 1.150 233 E CA 0.566 56.919 56.400 -0.079 0.000 0.926 233 E CB 0.218 29.886 29.700 -0.053 0.000 1.074 233 E HN 0.670 nan 8.360 nan 0.000 0.449 234 T N -1.261 113.258 114.554 -0.059 0.000 10.479 234 T HA -0.470 3.881 4.350 0.001 0.000 0.411 234 T C 0.453 175.121 174.700 -0.054 0.000 1.504 234 T CA 1.546 63.617 62.100 -0.048 0.000 2.475 234 T CB -2.139 66.702 68.868 -0.046 0.000 2.895 234 T HN 0.812 nan 8.240 nan 0.000 1.096 235 N N 1.022 119.661 118.700 -0.102 0.000 2.738 235 N HA -0.126 4.614 4.740 0.001 0.000 0.249 235 N C -0.304 175.184 175.510 -0.035 0.000 1.047 235 N CA 0.847 53.833 53.050 -0.107 0.000 0.707 235 N CB -1.226 37.259 38.487 -0.003 0.000 0.937 235 N HN 1.006 nan 8.380 nan 0.000 0.545 236 I N -0.150 120.383 120.570 -0.061 0.000 2.389 236 I HA 0.269 4.440 4.170 0.001 0.000 0.288 236 I C -0.290 175.824 176.117 -0.005 0.000 0.999 236 I CA -0.419 60.871 61.300 -0.016 0.000 1.129 236 I CB 1.139 39.124 38.000 -0.024 0.000 1.288 236 I HN -0.071 nan 8.210 nan 0.000 0.444 237 T N 6.109 120.688 114.554 0.041 0.000 2.723 237 T HA 0.256 4.606 4.350 0.001 0.000 0.297 237 T C 0.094 174.788 174.700 -0.009 0.000 0.925 237 T CA -0.236 61.890 62.100 0.042 0.000 1.030 237 T CB 0.189 69.092 68.868 0.059 0.000 0.905 237 T HN 0.706 nan 8.240 nan 0.000 0.502 238 T N 2.330 116.865 114.554 -0.030 0.000 2.829 238 T HA 0.521 4.871 4.350 0.001 0.000 0.282 238 T C -0.120 174.533 174.700 -0.079 0.000 0.990 238 T CA -1.129 60.941 62.100 -0.049 0.000 1.028 238 T CB 1.707 70.547 68.868 -0.048 0.000 0.951 238 T HN 0.452 nan 8.240 nan 0.000 0.460 239 E N 1.244 121.392 120.200 -0.087 0.000 2.250 239 E HA 0.477 4.828 4.350 0.001 0.000 0.265 239 E C -0.541 175.979 176.600 -0.134 0.000 1.033 239 E CA -0.992 55.332 56.400 -0.126 0.000 0.888 239 E CB 1.578 31.209 29.700 -0.115 0.000 1.151 239 E HN 0.548 nan 8.360 nan 0.000 0.412 240 K N 1.419 121.707 120.400 -0.187 0.000 2.652 240 K HA 0.275 4.595 4.320 0.001 0.000 0.249 240 K C -1.774 174.691 176.600 -0.224 0.000 0.986 240 K CA -0.350 55.828 56.287 -0.182 0.000 0.867 240 K CB 1.341 33.717 32.500 -0.207 0.000 1.201 240 K HN 0.235 nan 8.250 nan 0.000 0.450 241 V N 2.181 122.007 119.914 -0.148 0.000 2.435 241 V HA 0.451 4.571 4.120 0.001 0.000 0.290 241 V C -0.147 175.903 176.094 -0.074 0.000 1.030 241 V CA -0.721 61.497 62.300 -0.138 0.000 0.881 241 V CB 1.606 33.374 31.823 -0.091 0.000 0.983 241 V HN 0.694 nan 8.190 nan 0.000 0.445 242 S N 3.633 119.298 115.700 -0.058 0.000 2.482 242 S HA 0.538 5.009 4.470 0.001 0.000 0.303 242 S C -0.460 174.174 174.600 0.056 0.000 1.091 242 S CA -0.865 57.356 58.200 0.035 0.000 1.057 242 S CB 1.235 64.488 63.200 0.089 0.000 1.031 242 S HN 0.666 nan 8.310 nan 0.000 0.485 243 K N 3.328 123.763 120.400 0.060 0.000 2.478 243 K HA 0.388 4.709 4.320 0.001 0.000 0.236 243 K C -0.846 175.777 176.600 0.039 0.000 1.021 243 K CA -0.194 56.118 56.287 0.041 0.000 1.010 243 K CB 0.771 33.290 32.500 0.033 0.000 1.331 243 K HN 0.544 nan 8.250 nan 0.000 0.470 244 I N 1.555 122.143 120.570 0.029 0.000 2.416 244 I HA 0.085 4.256 4.170 0.001 0.000 0.288 244 I C 0.098 176.218 176.117 0.004 0.000 1.051 244 I CA -0.081 61.230 61.300 0.018 0.000 1.375 244 I CB 1.100 39.108 38.000 0.014 0.000 1.407 244 I HN 0.306 nan 8.210 nan 0.000 0.516 245 S N 7.496 123.184 115.700 -0.020 0.000 2.745 245 S HA 0.495 4.966 4.470 0.001 0.000 0.283 245 S C -0.394 174.149 174.600 -0.096 0.000 1.170 245 S CA -0.623 57.556 58.200 -0.036 0.000 1.119 245 S CB 0.792 63.970 63.200 -0.036 0.000 1.035 245 S HN 0.363 nan 8.310 nan 0.000 0.483 246 L N 3.383 124.598 121.223 -0.013 0.000 2.265 246 L HA 0.612 4.953 4.340 0.001 0.000 0.288 246 L C -0.516 176.336 176.870 -0.029 0.000 1.058 246 L CA -0.726 54.082 54.840 -0.053 0.000 0.809 246 L CB 0.909 42.969 42.059 0.002 0.000 1.179 246 L HN 0.270 nan 8.230 nan 0.000 0.429 247 V N 1.887 121.739 119.914 -0.103 0.000 2.628 247 V HA 0.315 4.435 4.120 0.001 0.000 0.306 247 V C -0.465 175.708 176.094 0.132 0.000 1.045 247 V CA -0.572 61.758 62.300 0.050 0.000 0.905 247 V CB 2.328 34.218 31.823 0.113 0.000 0.997 247 V HN 0.639 nan 8.190 nan 0.000 0.436 248 D N 4.191 124.697 120.400 0.177 0.000 2.458 248 D HA 0.351 4.992 4.640 0.001 0.000 0.258 248 D C -0.002 176.415 176.300 0.195 0.000 1.134 248 D CA -0.235 53.862 54.000 0.162 0.000 0.915 248 D CB 0.622 41.506 40.800 0.140 0.000 1.028 248 D HN 0.349 nan 8.370 nan 0.000 0.508 249 L N 1.121 122.456 121.223 0.186 0.000 2.461 249 L HA 0.270 4.611 4.340 0.001 0.000 0.259 249 L C 1.324 178.276 176.870 0.137 0.000 1.248 249 L CA -0.493 54.437 54.840 0.149 0.000 0.823 249 L CB 0.142 42.208 42.059 0.012 0.000 1.111 249 L HN 0.282 nan 8.230 nan 0.000 0.516 250 A N 0.184 123.134 122.820 0.216 0.000 2.313 250 A HA 0.413 4.733 4.320 0.001 0.000 0.261 250 A C 0.808 178.325 177.584 -0.112 0.000 1.090 250 A CA 0.125 52.221 52.037 0.097 0.000 0.807 250 A CB 0.161 19.268 19.000 0.178 0.000 1.055 250 A HN 0.872 nan 8.150 nan 0.000 0.492 251 G N 0.508 109.252 108.800 -0.093 0.000 3.197 251 G HA2 0.354 4.314 3.960 0.001 0.000 0.257 251 G HA3 0.354 4.314 3.960 0.001 0.000 0.257 251 G C 1.048 175.828 174.900 -0.200 0.000 0.835 251 G CA 0.682 45.695 45.100 -0.145 0.000 2.001 251 G HN 1.548 nan 8.290 nan 0.000 0.625 252 S N 0.977 116.454 115.700 -0.372 0.000 2.771 252 S HA -0.421 4.049 4.470 0.001 0.000 0.374 252 S C 1.399 175.911 174.600 -0.146 0.000 1.400 252 S CA 2.181 60.163 58.200 -0.364 0.000 1.245 252 S CB -1.186 61.660 63.200 -0.590 0.000 1.345 252 S HN 0.921 nan 8.310 nan 0.000 0.463 267 E N 1.512 121.674 120.200 -0.064 0.000 2.023 267 E HA -0.087 4.264 4.350 0.001 0.000 0.196 267 E C 1.957 178.525 176.600 -0.054 0.000 1.003 267 E CA 1.867 58.210 56.400 -0.094 0.000 0.809 267 E CB -0.372 29.318 29.700 -0.017 0.000 0.755 267 E HN 0.522 nan 8.360 nan 0.000 0.449 268 G N 0.879 109.669 108.800 -0.018 0.000 2.450 268 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 268 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 268 G C 1.621 176.522 174.900 0.001 0.000 1.130 268 G CA 1.010 46.108 45.100 -0.003 0.000 0.760 268 G HN 0.355 nan 8.290 nan 0.000 0.557 269 A N 1.433 124.248 122.820 -0.008 0.000 1.865 269 A HA -0.140 4.181 4.320 0.001 0.000 0.217 269 A C 2.318 179.907 177.584 0.009 0.000 1.191 269 A CA 1.864 53.900 52.037 -0.001 0.000 0.623 269 A CB -0.496 18.498 19.000 -0.009 0.000 0.826 269 A HN 0.372 nan 8.150 nan 0.000 0.444 270 N N -0.043 118.654 118.700 -0.006 0.000 2.188 270 N HA -0.077 4.663 4.740 0.001 0.000 0.184 270 N C 1.758 177.316 175.510 0.081 0.000 1.018 270 N CA 1.541 54.604 53.050 0.022 0.000 0.858 270 N CB -0.386 38.087 38.487 -0.023 0.000 0.989 270 N HN 0.578 nan 8.380 nan 0.000 0.426 271 I N 1.285 121.899 120.570 0.074 0.000 2.179 271 I HA -0.241 3.930 4.170 0.001 0.000 0.242 271 I C 2.331 178.490 176.117 0.071 0.000 1.088 271 I CA 0.864 62.242 61.300 0.129 0.000 1.357 271 I CB -0.353 37.696 38.000 0.081 0.000 1.051 271 I HN 0.100 nan 8.210 nan 0.000 0.409 272 N N 1.634 120.360 118.700 0.043 0.000 2.069 272 N HA -0.251 4.489 4.740 0.001 0.000 0.191 272 N C 1.827 177.367 175.510 0.051 0.000 1.031 272 N CA 1.700 54.774 53.050 0.040 0.000 0.852 272 N CB -0.133 38.374 38.487 0.034 0.000 1.018 272 N HN 0.284 nan 8.380 nan 0.000 0.423 273 K N 0.149 120.578 120.400 0.049 0.000 2.097 273 K HA -0.026 4.294 4.320 0.001 0.000 0.206 273 K C 2.006 178.640 176.600 0.057 0.000 1.049 273 K CA 1.339 57.656 56.287 0.050 0.000 0.933 273 K CB 0.011 32.539 32.500 0.047 0.000 0.717 273 K HN 0.066 nan 8.250 nan 0.000 0.442 274 S N 1.413 117.149 115.700 0.060 0.000 2.344 274 S HA -0.116 4.355 4.470 0.001 0.000 0.217 274 S C 1.908 176.513 174.600 0.008 0.000 1.033 274 S CA 1.398 59.620 58.200 0.036 0.000 1.017 274 S CB -0.408 62.805 63.200 0.021 0.000 0.941 274 S HN 0.251 nan 8.310 nan 0.000 0.430 275 L N 1.226 122.452 121.223 0.004 0.000 2.013 275 L HA -0.185 4.155 4.340 0.001 0.000 0.212 275 L C 2.740 179.714 176.870 0.174 0.000 1.073 275 L CA 1.419 56.289 54.840 0.051 0.000 0.753 275 L CB -1.580 40.493 42.059 0.023 0.000 0.890 275 L HN 0.346 nan 8.230 nan 0.000 0.432 276 T N -0.994 113.644 114.554 0.140 0.000 2.595 276 T HA -0.224 4.126 4.350 0.001 0.000 0.264 276 T C 1.894 176.640 174.700 0.077 0.000 1.058 276 T CA 2.157 64.339 62.100 0.136 0.000 1.166 276 T CB -0.536 68.382 68.868 0.084 0.000 0.863 276 T HN 0.346 nan 8.240 nan 0.000 0.415 277 T N 2.239 116.818 114.554 0.042 0.000 2.685 277 T HA -0.135 4.216 4.350 0.001 0.000 0.268 277 T C 1.883 176.561 174.700 -0.036 0.000 1.034 277 T CA 1.157 63.258 62.100 0.001 0.000 1.149 277 T CB -0.562 68.319 68.868 0.021 0.000 0.860 277 T HN 0.077 nan 8.240 nan 0.000 0.449 278 L N 1.020 122.235 121.223 -0.013 0.000 2.046 278 L HA 0.089 4.429 4.340 0.001 0.000 0.208 278 L C 2.573 179.409 176.870 -0.056 0.000 1.077 278 L CA 1.919 56.723 54.840 -0.060 0.000 0.747 278 L CB -1.166 40.843 42.059 -0.084 0.000 0.896 278 L HN 0.302 nan 8.230 nan 0.000 0.432 279 G N -1.128 107.678 108.800 0.011 0.000 2.480 279 G HA2 -0.302 3.658 3.960 0.001 0.000 0.216 279 G HA3 -0.302 3.658 3.960 0.001 0.000 0.216 279 G C 1.375 176.169 174.900 -0.178 0.000 1.200 279 G CA 0.461 45.440 45.100 -0.201 0.000 0.782 279 G HN 0.170 nan 8.290 nan 0.000 0.554 280 K N 0.954 121.288 120.400 -0.109 0.000 2.914 280 K HA 0.145 4.465 4.320 0.001 0.000 0.246 280 K C 1.193 177.723 176.600 -0.117 0.000 0.949 280 K CA 0.091 56.317 56.287 -0.102 0.000 1.136 280 K CB -0.444 32.013 32.500 -0.071 0.000 0.976 280 K HN 0.292 nan 8.250 nan 0.000 0.473 281 V N -1.293 118.541 119.914 -0.133 0.000 3.103 281 V HA 0.037 4.157 4.120 0.001 0.000 0.229 281 V C 2.007 178.037 176.094 -0.106 0.000 1.304 281 V CA 0.015 62.231 62.300 -0.140 0.000 1.298 281 V CB -0.304 31.412 31.823 -0.179 0.000 1.093 281 V HN 0.082 nan 8.190 nan 0.000 0.489 282 I N 2.346 122.850 120.570 -0.109 0.000 2.163 282 I HA -0.267 3.903 4.170 0.001 0.000 0.243 282 I C 2.825 178.900 176.117 -0.070 0.000 1.085 282 I CA 2.270 63.523 61.300 -0.079 0.000 1.347 282 I CB -0.499 37.440 38.000 -0.102 0.000 1.044 282 I HN 0.523 nan 8.210 nan 0.000 0.408 283 S N 1.385 117.029 115.700 -0.093 0.000 2.382 283 S HA -0.161 4.309 4.470 0.001 0.000 0.228 283 S C 2.233 176.800 174.600 -0.056 0.000 1.027 283 S CA 0.964 59.121 58.200 -0.072 0.000 0.991 283 S CB -0.552 62.598 63.200 -0.083 0.000 0.823 283 S HN 0.417 nan 8.310 nan 0.000 0.469 284 A N 1.987 124.768 122.820 -0.065 0.000 1.873 284 A HA 0.181 4.502 4.320 0.001 0.000 0.215 284 A C 2.363 179.923 177.584 -0.041 0.000 1.186 284 A CA 1.446 53.451 52.037 -0.054 0.000 0.616 284 A CB -0.897 18.061 19.000 -0.070 0.000 0.823 284 A HN 0.549 nan 8.150 nan 0.000 0.442 285 L N -0.629 120.569 121.223 -0.041 0.000 2.201 285 L HA 0.005 4.346 4.340 0.001 0.000 0.212 285 L C 1.910 178.772 176.870 -0.015 0.000 1.105 285 L CA 0.295 55.121 54.840 -0.022 0.000 0.775 285 L CB -0.651 41.401 42.059 -0.013 0.000 0.913 285 L HN 0.442 nan 8.230 nan 0.000 0.440 305 P HA 0.602 nan 4.420 nan 0.000 0.303 305 P C -0.889 176.401 177.300 -0.017 0.000 1.370 305 P CA -0.085 63.004 63.100 -0.019 0.000 0.854 305 P CB 2.318 33.977 31.700 -0.070 0.000 0.946 306 Y N 2.146 122.457 120.300 0.018 0.000 2.489 306 Y HA 0.097 4.648 4.550 0.000 0.000 0.093 306 Y C 1.945 177.877 175.900 0.053 0.000 0.979 306 Y CA -0.194 57.937 58.100 0.051 0.000 1.814 306 Y CB -0.231 38.264 38.460 0.057 0.000 1.133 306 Y HN 0.142 nan 8.280 nan 0.000 0.190 307 R N 1.969 122.579 120.500 0.183 0.000 2.417 307 R HA -0.107 4.234 4.340 0.001 0.000 0.220 307 R C 0.646 176.941 176.300 -0.007 0.000 1.128 307 R CA 1.374 57.413 56.100 -0.102 0.000 1.048 307 R CB -0.595 29.454 30.300 -0.418 0.000 0.835 307 R HN 0.336 nan 8.270 nan 0.000 0.483 308 D N -0.635 119.809 120.400 0.074 0.000 2.397 308 D HA -0.117 4.523 4.640 0.001 0.000 0.219 308 D C 0.050 176.399 176.300 0.081 0.000 0.975 308 D CA 1.524 55.557 54.000 0.055 0.000 0.940 308 D CB -0.058 40.775 40.800 0.056 0.000 0.884 308 D HN 0.365 nan 8.370 nan 0.000 0.505 309 S N -2.527 113.262 115.700 0.149 0.000 2.680 309 S HA 0.099 4.569 4.470 0.001 0.000 0.284 309 S C 0.519 175.307 174.600 0.312 0.000 1.055 309 S CA -0.262 58.048 58.200 0.184 0.000 0.849 309 S CB 0.904 64.190 63.200 0.144 0.000 1.068 309 S HN -0.120 nan 8.310 nan 0.000 0.453 310 V N 3.102 123.206 119.914 0.316 0.000 2.220 310 V HA -0.132 3.988 4.120 0.001 0.000 0.250 310 V C 2.215 178.452 176.094 0.239 0.000 1.056 310 V CA 2.772 65.275 62.300 0.338 0.000 1.016 310 V CB -1.168 30.783 31.823 0.213 0.000 0.639 310 V HN 1.258 nan 8.190 nan 0.000 0.446 311 L N 1.684 123.028 121.223 0.202 0.000 1.997 311 L HA -0.203 4.137 4.340 0.001 0.000 0.216 311 L C 2.742 179.727 176.870 0.192 0.000 1.074 311 L CA 3.584 58.525 54.840 0.168 0.000 0.763 311 L CB -1.610 40.505 42.059 0.094 0.000 0.890 311 L HN 0.774 nan 8.230 nan 0.000 0.434 312 T N -4.327 110.360 114.554 0.222 0.000 2.904 312 T HA -0.231 4.120 4.350 0.001 0.000 0.267 312 T C 1.606 176.603 174.700 0.495 0.000 1.059 312 T CA 0.966 63.247 62.100 0.302 0.000 1.137 312 T CB -1.109 67.898 68.868 0.232 0.000 0.879 312 T HN 0.632 nan 8.240 nan 0.000 0.467 313 W N 1.290 122.702 121.300 0.186 0.000 2.678 313 W HA 0.369 5.029 4.660 0.001 0.000 0.256 313 W C 1.502 178.041 176.519 0.033 0.000 1.280 313 W CA -0.712 56.684 57.345 0.085 0.000 1.345 313 W CB -0.561 28.929 29.460 0.051 0.000 1.118 313 W HN 0.252 nan 8.180 nan 0.000 0.629 314 L N 0.599 121.853 121.223 0.052 0.000 2.168 314 L HA 0.189 4.529 4.340 0.001 0.000 0.203 314 L C 1.724 178.602 176.870 0.013 0.000 1.078 314 L CA 1.675 56.443 54.840 -0.120 0.000 0.780 314 L CB -0.823 41.180 42.059 -0.093 0.000 0.939 314 L HN -0.080 nan 8.230 nan 0.000 0.451 315 L N -0.025 121.284 121.223 0.142 0.000 2.682 315 L HA 0.110 4.450 4.340 0.001 0.000 0.240 315 L C 2.026 179.039 176.870 0.237 0.000 1.178 315 L CA -0.127 54.826 54.840 0.189 0.000 0.970 315 L CB -0.669 41.557 42.059 0.278 0.000 1.179 315 L HN 0.197 nan 8.230 nan 0.000 0.435 316 R N 0.946 121.543 120.500 0.161 0.000 2.139 316 R HA -0.184 4.156 4.340 0.001 0.000 0.243 316 R C 1.231 177.619 176.300 0.146 0.000 1.145 316 R CA 1.386 57.529 56.100 0.071 0.000 0.976 316 R CB -0.036 30.062 30.300 -0.337 0.000 0.866 316 R HN 0.569 nan 8.270 nan 0.000 0.449 317 E N -0.726 119.533 120.200 0.098 0.000 2.489 317 E HA -0.023 4.328 4.350 0.001 0.000 0.193 317 E C 0.449 177.115 176.600 0.110 0.000 1.057 317 E CA 0.283 56.736 56.400 0.088 0.000 0.866 317 E CB 0.235 29.966 29.700 0.052 0.000 0.916 317 E HN 0.392 nan 8.360 nan 0.000 0.500 318 N N -0.703 118.088 118.700 0.152 0.000 2.324 318 N HA 0.011 4.752 4.740 0.001 0.000 0.235 318 N C 1.157 176.790 175.510 0.204 0.000 1.162 318 N CA -0.265 52.874 53.050 0.148 0.000 0.834 318 N CB 0.191 38.751 38.487 0.121 0.000 1.354 318 N HN -0.058 nan 8.380 nan 0.000 0.471 319 L N 0.463 121.849 121.223 0.271 0.000 1.976 319 L HA 0.130 4.470 4.340 0.001 0.000 0.209 319 L C 1.019 177.997 176.870 0.180 0.000 1.071 319 L CA 2.301 57.302 54.840 0.269 0.000 0.746 319 L CB -1.147 41.078 42.059 0.276 0.000 0.890 319 L HN 0.276 nan 8.230 nan 0.000 0.432 320 G N -3.587 105.334 108.800 0.202 0.000 3.420 320 G HA2 0.421 4.381 3.960 0.001 0.000 0.183 320 G HA3 0.421 4.381 3.960 0.001 0.000 0.183 320 G C 0.839 175.814 174.900 0.125 0.000 1.315 320 G CA 0.487 45.663 45.100 0.127 0.000 0.958 320 G HN 0.555 nan 8.290 nan 0.000 0.745 321 G N 0.222 109.101 108.800 0.132 0.000 4.843 321 G HA2 -0.395 3.566 3.960 0.001 0.000 0.229 321 G HA3 -0.395 3.566 3.960 0.001 0.000 0.229 321 G C 0.584 175.509 174.900 0.041 0.000 1.384 321 G CA 1.599 46.758 45.100 0.098 0.000 1.133 321 G HN 0.991 nan 8.290 nan 0.000 0.741 322 N N -1.141 117.577 118.700 0.030 0.000 3.622 322 N HA 0.389 5.129 4.740 0.001 0.000 0.352 322 N C -0.866 174.636 175.510 -0.013 0.000 1.559 322 N CA 0.378 53.415 53.050 -0.021 0.000 0.801 322 N CB 0.791 39.230 38.487 -0.079 0.000 2.399 322 N HN 1.704 nan 8.380 nan 0.000 0.545 323 S N 0.783 116.443 115.700 -0.066 0.000 3.215 323 S HA -0.162 4.308 4.470 0.001 0.000 0.857 323 S C -0.394 174.205 174.600 -0.001 0.000 1.076 323 S CA -0.022 58.168 58.200 -0.016 0.000 1.173 323 S CB -0.802 62.428 63.200 0.050 0.000 0.827 323 S HN 0.689 nan 8.310 nan 0.000 0.258 324 R N 1.406 121.890 120.500 -0.026 0.000 2.543 324 R HA 0.645 4.985 4.340 0.001 0.000 0.277 324 R C 0.427 176.723 176.300 -0.006 0.000 1.074 324 R CA 0.192 56.263 56.100 -0.049 0.000 1.076 324 R CB -0.467 29.730 30.300 -0.172 0.000 0.993 324 R HN 1.143 nan 8.270 nan 0.000 0.459 325 T N -2.029 112.545 114.554 0.034 0.000 2.910 325 T HA 0.877 5.228 4.350 0.001 0.000 0.287 325 T C -0.459 174.292 174.700 0.085 0.000 1.050 325 T CA -0.620 61.531 62.100 0.086 0.000 1.011 325 T CB 2.007 70.997 68.868 0.203 0.000 1.195 325 T HN 0.874 nan 8.240 nan 0.000 0.540 326 A N 0.751 123.643 122.820 0.120 0.000 2.606 326 A HA 0.817 5.137 4.320 0.001 0.000 0.293 326 A C -1.162 176.541 177.584 0.199 0.000 1.082 326 A CA -1.024 51.082 52.037 0.115 0.000 0.685 326 A CB 1.863 20.892 19.000 0.049 0.000 1.284 326 A HN 1.196 nan 8.150 nan 0.000 0.408 327 M N 2.127 121.825 119.600 0.162 0.000 2.182 327 M HA 0.504 4.985 4.480 0.001 0.000 0.266 327 M C -2.019 174.342 176.300 0.103 0.000 0.989 327 M CA -0.367 55.047 55.300 0.191 0.000 1.003 327 M CB 1.394 34.101 32.600 0.178 0.000 1.812 327 M HN 0.468 nan 8.290 nan 0.000 0.472 328 V N 3.651 123.636 119.914 0.118 0.000 2.509 328 V HA 0.820 4.941 4.120 0.001 0.000 0.284 328 V C 0.236 176.375 176.094 0.075 0.000 1.047 328 V CA -0.543 61.807 62.300 0.084 0.000 0.952 328 V CB 1.275 33.158 31.823 0.100 0.000 0.988 328 V HN 0.868 nan 8.190 nan 0.000 0.469 329 A N 3.845 126.668 122.820 0.005 0.000 2.293 329 A HA 0.806 5.126 4.320 0.001 0.000 0.312 329 A C 0.219 177.812 177.584 0.016 0.000 1.309 329 A CA -0.387 51.656 52.037 0.009 0.000 0.839 329 A CB 0.694 19.617 19.000 -0.130 0.000 1.155 329 A HN 1.268 nan 8.150 nan 0.000 0.501 330 A N 3.069 125.925 122.820 0.059 0.000 2.450 330 A HA 0.608 4.928 4.320 0.001 0.000 0.255 330 A C -0.242 177.348 177.584 0.010 0.000 1.096 330 A CA 0.166 52.223 52.037 0.035 0.000 0.778 330 A CB -0.224 18.802 19.000 0.043 0.000 1.031 330 A HN 0.881 nan 8.150 nan 0.000 0.494 331 L N 2.418 123.631 121.223 -0.016 0.000 2.385 331 L HA 0.471 4.811 4.340 0.001 0.000 0.273 331 L C 0.474 177.317 176.870 -0.045 0.000 0.990 331 L CA -0.595 54.226 54.840 -0.032 0.000 0.821 331 L CB 2.038 44.071 42.059 -0.044 0.000 1.279 331 L HN 0.699 nan 8.230 nan 0.000 0.412 332 S N 3.477 119.161 115.700 -0.028 0.000 2.565 332 S HA 0.373 4.843 4.470 0.001 0.000 0.276 332 S C -1.599 172.976 174.600 -0.041 0.000 1.326 332 S CA -0.984 57.205 58.200 -0.018 0.000 1.045 332 S CB 0.948 64.164 63.200 0.027 0.000 0.918 332 S HN 0.572 nan 8.310 nan 0.000 0.505 333 P HA 0.237 nan 4.420 nan 0.000 0.255 333 P C 0.005 177.320 177.300 0.025 0.000 1.248 333 P CA -0.013 62.962 63.100 -0.208 0.000 0.807 333 P CB -0.071 31.253 31.700 -0.628 0.000 1.150 334 A N 1.440 124.372 122.820 0.187 0.000 2.354 334 A HA 0.224 4.544 4.320 0.001 0.000 0.269 334 A C 1.069 178.779 177.584 0.210 0.000 1.109 334 A CA -0.230 52.001 52.037 0.323 0.000 0.800 334 A CB 0.288 19.464 19.000 0.295 0.000 1.045 334 A HN -0.008 nan 8.150 nan 0.000 0.489 335 D N 2.052 122.575 120.400 0.205 0.000 2.117 335 D HA -0.247 4.393 4.640 0.001 0.000 0.198 335 D C 1.504 177.901 176.300 0.162 0.000 0.982 335 D CA 1.603 55.708 54.000 0.175 0.000 0.828 335 D CB -0.818 40.059 40.800 0.128 0.000 0.967 335 D HN 0.684 nan 8.370 nan 0.000 0.464 336 I N -2.273 118.372 120.570 0.125 0.000 2.761 336 I HA -0.121 4.049 4.170 0.001 0.000 0.266 336 I C 0.797 176.983 176.117 0.115 0.000 1.239 336 I CA 1.208 62.570 61.300 0.103 0.000 1.451 336 I CB -0.384 37.660 38.000 0.074 0.000 1.096 336 I HN -0.142 nan 8.210 nan 0.000 0.465 337 N N -0.192 118.586 118.700 0.129 0.000 2.187 337 N HA 0.009 4.750 4.740 0.001 0.000 0.212 337 N C 1.197 176.773 175.510 0.110 0.000 1.152 337 N CA -0.072 53.039 53.050 0.102 0.000 0.872 337 N CB 0.060 38.590 38.487 0.071 0.000 1.025 337 N HN 0.474 nan 8.380 nan 0.000 0.514 338 Y N 2.756 123.086 120.300 0.049 0.000 2.038 338 Y HA -0.384 4.166 4.550 0.000 0.000 0.266 338 Y C 1.644 177.572 175.900 0.047 0.000 1.220 338 Y CA 2.184 60.314 58.100 0.050 0.000 1.107 338 Y CB -0.145 38.346 38.460 0.052 0.000 0.932 338 Y HN 0.057 nan 8.280 nan 0.000 0.500 339 D N -0.221 120.246 120.400 0.112 0.000 2.104 339 D HA -0.176 4.464 4.640 0.001 0.000 0.194 339 D C 2.025 178.283 176.300 -0.069 0.000 0.994 339 D CA 1.696 55.702 54.000 0.009 0.000 0.830 339 D CB -0.279 40.605 40.800 0.141 0.000 0.959 339 D HN 0.510 nan 8.370 nan 0.000 0.452 340 E N 0.322 120.510 120.200 -0.019 0.000 2.107 340 E HA -0.070 4.280 4.350 0.001 0.000 0.191 340 E C 2.222 178.795 176.600 -0.045 0.000 0.982 340 E CA 0.660 57.051 56.400 -0.015 0.000 0.809 340 E CB -0.498 29.206 29.700 0.007 0.000 0.756 340 E HN 0.249 nan 8.360 nan 0.000 0.459 341 T N 2.222 116.730 114.554 -0.077 0.000 2.708 341 T HA -0.154 4.196 4.350 0.001 0.000 0.266 341 T C 1.915 176.512 174.700 -0.171 0.000 1.037 341 T CA 1.225 63.266 62.100 -0.097 0.000 1.146 341 T CB -0.337 68.479 68.868 -0.087 0.000 0.865 341 T HN 0.070 nan 8.240 nan 0.000 0.435 342 L N 1.327 122.379 121.223 -0.284 0.000 1.994 342 L HA -0.012 4.328 4.340 0.001 0.000 0.208 342 L C 2.564 179.328 176.870 -0.176 0.000 1.071 342 L CA 2.168 56.821 54.840 -0.312 0.000 0.745 342 L CB -1.379 40.393 42.059 -0.478 0.000 0.892 342 L HN 0.203 nan 8.230 nan 0.000 0.431 343 S N -1.372 114.270 115.700 -0.097 0.000 2.380 343 S HA -0.262 4.208 4.470 0.001 0.000 0.229 343 S C 1.928 176.547 174.600 0.031 0.000 1.043 343 S CA 2.084 60.284 58.200 -0.000 0.000 1.038 343 S CB -0.621 62.599 63.200 0.035 0.000 0.872 343 S HN 0.735 nan 8.310 nan 0.000 0.456 344 T N 2.876 117.439 114.554 0.015 0.000 2.622 344 T HA -0.079 4.272 4.350 0.001 0.000 0.266 344 T C 1.750 176.419 174.700 -0.052 0.000 1.047 344 T CA 1.703 63.834 62.100 0.052 0.000 1.159 344 T CB -0.659 68.239 68.868 0.051 0.000 0.863 344 T HN 0.344 nan 8.240 nan 0.000 0.422 345 L N 0.313 121.426 121.223 -0.183 0.000 2.010 345 L HA -0.263 4.077 4.340 0.001 0.000 0.219 345 L C 2.919 179.676 176.870 -0.187 0.000 1.077 345 L CA 1.761 56.397 54.840 -0.341 0.000 0.773 345 L CB -0.496 41.030 42.059 -0.889 0.000 0.892 345 L HN 0.209 nan 8.230 nan 0.000 0.436 346 R N -1.520 118.919 120.500 -0.102 0.000 2.091 346 R HA -0.239 4.101 4.340 0.001 0.000 0.238 346 R C 2.282 178.620 176.300 0.064 0.000 1.136 346 R CA 1.941 58.114 56.100 0.121 0.000 0.959 346 R CB -0.577 29.804 30.300 0.136 0.000 0.856 346 R HN 0.308 nan 8.270 nan 0.000 0.437 347 Y N 0.757 121.004 120.300 -0.089 0.000 2.165 347 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 347 Y C 2.202 177.979 175.900 -0.205 0.000 1.155 347 Y CA 1.607 59.593 58.100 -0.189 0.000 1.164 347 Y CB -0.208 38.019 38.460 -0.388 0.000 0.978 347 Y HN 0.082 nan 8.280 nan 0.000 0.513 348 A N -0.693 122.087 122.820 -0.067 0.000 1.968 348 A HA -0.144 4.176 4.320 0.001 0.000 0.217 348 A C 1.836 179.509 177.584 0.149 0.000 1.169 348 A CA 1.703 53.690 52.037 -0.085 0.000 0.638 348 A CB -0.793 18.023 19.000 -0.307 0.000 0.812 348 A HN 0.577 nan 8.150 nan 0.000 0.446 349 D N -0.609 119.967 120.400 0.292 0.000 2.183 349 D HA -0.083 4.557 4.640 0.001 0.000 0.203 349 D C 2.099 178.454 176.300 0.092 0.000 0.969 349 D CA 0.895 55.093 54.000 0.331 0.000 0.842 349 D CB -0.092 40.954 40.800 0.410 0.000 0.957 349 D HN 0.363 nan 8.370 nan 0.000 0.484 350 R N -0.137 120.339 120.500 -0.039 0.000 2.189 350 R HA 0.134 4.474 4.340 0.001 0.000 0.218 350 R C 1.335 177.533 176.300 -0.171 0.000 1.074 350 R CA 0.742 56.765 56.100 -0.129 0.000 0.991 350 R CB -0.058 30.110 30.300 -0.220 0.000 0.883 350 R HN 0.076 nan 8.270 nan 0.000 0.457 351 A N 2.505 125.207 122.820 -0.196 0.000 2.305 351 A HA -0.018 4.302 4.320 0.001 0.000 0.236 351 A C 0.143 177.696 177.584 -0.051 0.000 1.392 351 A CA 0.345 52.286 52.037 -0.160 0.000 1.205 351 A CB -0.680 18.226 19.000 -0.157 0.000 0.881 351 A HN 0.330 nan 8.150 nan 0.000 0.558 352 K N 0.000 120.375 120.400 -0.042 0.000 2.780 352 K HA 0.000 4.320 4.320 0.001 0.000 0.191 352 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 352 K CB 0.000 32.517 32.500 0.028 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543