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 2orb_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVHLVESGGD LVKPGGSLKL ScAASGFTFS HYGMSWVRQT PDKRLEWVAT DATA SEQUENCE ISRGTYTHYP DSVKGRFTIS RDNDKNALYL QLKSEDTAMY YcARRSEXXM DATA SEQUENCE DYWGQGASVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.371 176.600 -0.381 0.000 1.382 1 E CA 0.000 56.269 56.400 -0.218 0.000 0.976 1 E CB 0.000 29.547 29.700 -0.255 0.000 0.812 2 V N 4.109 123.682 119.914 -0.568 0.000 2.572 2 V HA 0.248 4.368 4.120 0.000 0.000 0.291 2 V C -0.240 175.448 176.094 -0.676 0.000 1.039 2 V CA 0.380 62.371 62.300 -0.514 0.000 1.055 2 V CB 0.611 31.872 31.823 -0.938 0.000 0.969 2 V HN 0.496 nan 8.190 nan 0.000 0.482 3 H N 5.214 124.249 119.070 -0.058 0.000 2.771 3 H HA 0.580 5.136 4.556 0.000 0.000 0.361 3 H C -0.961 174.376 175.328 0.015 0.000 1.108 3 H CA -0.682 55.342 56.048 -0.040 0.000 1.201 3 H CB 2.170 31.902 29.762 -0.051 0.000 1.681 3 H HN 0.438 nan 8.280 nan 0.000 0.534 4 L N 3.190 124.509 121.223 0.161 0.000 2.406 4 L HA 0.366 4.706 4.340 0.000 0.000 0.270 4 L C -0.562 176.363 176.870 0.091 0.000 0.982 4 L CA -0.857 54.044 54.840 0.102 0.000 0.843 4 L CB 1.990 44.108 42.059 0.098 0.000 1.225 4 L HN 0.189 nan 8.230 nan 0.000 0.412 5 V N 2.520 122.460 119.914 0.043 0.000 2.398 5 V HA 0.383 4.503 4.120 0.000 0.000 0.286 5 V C 0.032 176.152 176.094 0.043 0.000 1.026 5 V CA -0.638 61.687 62.300 0.041 0.000 0.868 5 V CB 1.783 33.609 31.823 0.004 0.000 0.982 5 V HN 0.690 nan 8.190 nan 0.000 0.443 6 E N 2.596 122.843 120.200 0.078 0.000 2.227 6 E HA 0.812 5.162 4.350 0.000 0.000 0.268 6 E C -0.443 176.206 176.600 0.083 0.000 0.990 6 E CA -0.493 55.977 56.400 0.116 0.000 0.856 6 E CB 2.103 31.912 29.700 0.181 0.000 1.159 6 E HN 0.844 nan 8.360 nan 0.000 0.401 7 S N -1.027 114.727 115.700 0.090 0.000 2.611 7 S HA 0.655 5.125 4.470 0.000 0.000 0.268 7 S C 0.385 175.004 174.600 0.031 0.000 1.156 7 S CA -0.271 57.954 58.200 0.043 0.000 0.817 7 S CB 1.477 64.694 63.200 0.027 0.000 1.122 7 S HN 0.880 nan 8.310 nan 0.000 0.466 8 G N -0.304 108.490 108.800 -0.010 0.000 2.201 8 G HA2 0.069 4.030 3.960 0.000 0.000 0.212 8 G HA3 0.069 4.030 3.960 0.000 0.000 0.212 8 G C 0.737 175.589 174.900 -0.081 0.000 0.994 8 G CA 0.123 45.197 45.100 -0.044 0.000 0.644 8 G HN 1.697 nan 8.290 nan 0.000 0.508 9 G N -0.276 108.483 108.800 -0.068 0.000 2.554 9 G HA2 0.512 4.473 3.960 0.000 0.000 0.238 9 G HA3 0.512 4.473 3.960 0.000 0.000 0.238 9 G C -0.227 174.617 174.900 -0.093 0.000 1.259 9 G CA 1.340 46.388 45.100 -0.087 0.000 0.843 9 G HN 0.865 nan 8.290 nan 0.000 0.582 10 D N -1.104 119.236 120.400 -0.100 0.000 2.940 10 D HA 0.066 4.707 4.640 0.000 0.000 0.304 10 D C -1.337 174.914 176.300 -0.081 0.000 1.255 10 D CA -0.755 53.188 54.000 -0.094 0.000 0.734 10 D CB 0.353 41.100 40.800 -0.088 0.000 1.261 10 D HN 0.363 nan 8.370 nan 0.000 0.436 11 L N 1.829 123.011 121.223 -0.068 0.000 2.326 11 L HA 0.751 5.091 4.340 0.000 0.000 0.278 11 L C -1.200 175.664 176.870 -0.010 0.000 1.092 11 L CA -0.221 54.600 54.840 -0.032 0.000 0.810 11 L CB 0.714 42.763 42.059 -0.017 0.000 1.153 11 L HN 0.370 nan 8.230 nan 0.000 0.439 12 V N 4.717 124.634 119.914 0.005 0.000 2.971 12 V HA 0.401 4.521 4.120 0.000 0.000 0.309 12 V C -0.153 175.958 176.094 0.027 0.000 1.130 12 V CA -1.153 61.147 62.300 -0.001 0.000 0.964 12 V CB 2.430 34.231 31.823 -0.037 0.000 1.029 12 V HN 0.710 nan 8.190 nan 0.000 0.427 13 K N 2.560 122.974 120.400 0.024 0.000 2.258 13 K HA 0.328 4.648 4.320 0.000 0.000 0.264 13 K C -2.547 174.070 176.600 0.027 0.000 1.007 13 K CA -1.343 54.963 56.287 0.033 0.000 0.941 13 K CB 0.453 32.968 32.500 0.024 0.000 0.966 13 K HN 0.366 nan 8.250 nan 0.000 0.480 14 P HA -0.055 nan 4.420 nan 0.000 0.264 14 P C 0.525 177.838 177.300 0.022 0.000 1.193 14 P CA 0.908 64.028 63.100 0.033 0.000 0.763 14 P CB 0.634 32.355 31.700 0.035 0.000 0.810 15 G N 1.962 110.774 108.800 0.021 0.000 2.258 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.233 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.233 15 G C 0.718 175.619 174.900 0.001 0.000 1.006 15 G CA -0.119 44.988 45.100 0.012 0.000 0.620 15 G HN 0.867 nan 8.290 nan 0.000 0.511 16 G N -0.094 108.703 108.800 -0.004 0.000 2.631 16 G HA2 0.542 4.503 3.960 0.000 0.000 0.271 16 G HA3 0.542 4.503 3.960 0.000 0.000 0.271 16 G C 0.148 175.024 174.900 -0.040 0.000 1.302 16 G CA 0.965 46.052 45.100 -0.021 0.000 1.002 16 G HN 1.059 nan 8.290 nan 0.000 0.519 17 S N -1.548 114.113 115.700 -0.064 0.000 2.634 17 S HA 0.750 5.220 4.470 0.000 0.000 0.296 17 S C -0.893 173.626 174.600 -0.136 0.000 1.104 17 S CA -0.525 57.613 58.200 -0.102 0.000 0.920 17 S CB 1.806 64.950 63.200 -0.093 0.000 1.111 17 S HN 0.592 nan 8.310 nan 0.000 0.493 18 L N 1.693 122.795 121.223 -0.201 0.000 2.549 18 L HA 0.553 4.893 4.340 0.000 0.000 0.259 18 L C -1.802 174.899 176.870 -0.282 0.000 0.934 18 L CA -0.647 54.059 54.840 -0.224 0.000 0.865 18 L CB 2.030 43.939 42.059 -0.250 0.000 1.352 18 L HN 0.585 nan 8.230 nan 0.000 0.410 19 K N 4.472 124.740 120.400 -0.220 0.000 2.265 19 K HA 0.660 4.980 4.320 0.000 0.000 0.267 19 K C -1.622 174.869 176.600 -0.181 0.000 0.994 19 K CA -0.160 56.004 56.287 -0.205 0.000 0.860 19 K CB 1.102 33.519 32.500 -0.138 0.000 1.099 19 K HN 0.524 nan 8.250 nan 0.000 0.448 20 L N 3.272 124.345 121.223 -0.251 0.000 2.325 20 L HA 0.543 4.883 4.340 0.000 0.000 0.278 20 L C -0.286 176.623 176.870 0.065 0.000 1.023 20 L CA -0.736 53.992 54.840 -0.186 0.000 0.811 20 L CB 1.957 43.736 42.059 -0.466 0.000 1.249 20 L HN 0.826 nan 8.230 nan 0.000 0.431 21 S N 0.884 116.710 115.700 0.210 0.000 2.566 21 S HA 0.650 5.120 4.470 0.000 0.000 0.298 21 S C -0.910 173.849 174.600 0.265 0.000 1.083 21 S CA -0.830 57.540 58.200 0.283 0.000 0.978 21 S CB 1.977 65.319 63.200 0.237 0.000 1.073 21 S HN 0.699 nan 8.310 nan 0.000 0.491 22 c N 2.361 121.031 118.600 0.116 0.000 2.432 22 c HA 0.821 5.391 4.570 0.000 0.000 0.334 22 c C -0.005 174.002 174.090 -0.138 0.000 1.155 22 c CA -0.133 56.196 56.329 0.001 0.000 1.335 22 c CB -0.220 42.206 42.510 -0.140 0.000 1.964 22 c HN 1.206 nan 8.230 nan 0.000 0.444 23 A N 4.966 127.716 122.820 -0.116 0.000 2.260 23 A HA 0.760 5.080 4.320 0.000 0.000 0.312 23 A C 0.364 177.836 177.584 -0.186 0.000 1.321 23 A CA 0.120 52.044 52.037 -0.188 0.000 0.928 23 A CB 0.406 19.328 19.000 -0.130 0.000 1.158 23 A HN 1.779 nan 8.150 nan 0.000 0.542 24 A N 2.666 125.293 122.820 -0.323 0.000 2.327 24 A HA 0.733 5.053 4.320 0.000 0.000 0.283 24 A C 0.474 177.847 177.584 -0.351 0.000 1.127 24 A CA 0.279 52.142 52.037 -0.291 0.000 0.810 24 A CB 0.244 19.014 19.000 -0.384 0.000 1.066 24 A HN 2.086 nan 8.150 nan 0.000 0.492 25 S N 0.592 116.138 115.700 -0.258 0.000 2.543 25 S HA 0.644 5.115 4.470 0.000 0.000 0.271 25 S C 0.125 174.647 174.600 -0.130 0.000 1.148 25 S CA 0.356 58.429 58.200 -0.211 0.000 0.914 25 S CB 1.103 64.256 63.200 -0.079 0.000 1.096 25 S HN 2.651 nan 8.310 nan 0.000 0.471 26 G N 1.273 109.988 108.800 -0.142 0.000 2.148 26 G HA2 0.066 4.027 3.960 0.000 0.000 0.203 26 G HA3 0.066 4.027 3.960 0.000 0.000 0.203 26 G C -0.262 174.695 174.900 0.095 0.000 0.993 26 G CA 0.335 45.428 45.100 -0.012 0.000 0.661 26 G HN 2.116 nan 8.290 nan 0.000 0.518 27 F N -2.720 117.194 119.950 -0.060 0.000 2.858 27 F HA 0.669 5.197 4.527 0.000 0.000 0.319 27 F C -0.269 175.553 175.800 0.036 0.000 1.166 27 F CA -0.832 57.140 58.000 -0.047 0.000 0.899 27 F CB 0.380 39.267 39.000 -0.190 0.000 1.332 27 F HN 0.026 nan 8.300 nan 0.000 0.461 28 T N 3.253 118.007 114.554 0.332 0.000 2.987 28 T HA 0.118 4.468 4.350 0.000 0.000 0.288 28 T C 0.757 175.749 174.700 0.486 0.000 0.981 28 T CA -0.065 62.151 62.100 0.192 0.000 1.031 28 T CB -0.455 68.330 68.868 -0.138 0.000 0.976 28 T HN 0.571 nan 8.240 nan 0.000 0.612 29 F N 3.734 123.696 119.950 0.020 0.000 2.063 29 F HA -0.293 4.234 4.527 0.000 0.000 0.297 29 F C 2.452 178.463 175.800 0.352 0.000 1.099 29 F CA 2.417 60.505 58.000 0.147 0.000 1.220 29 F CB -0.653 38.282 39.000 -0.109 0.000 0.972 29 F HN 0.553 nan 8.300 nan 0.000 0.487 30 S N -1.838 114.007 115.700 0.242 0.000 2.595 30 S HA -0.167 4.304 4.470 0.000 0.000 0.235 30 S C 1.200 175.930 174.600 0.217 0.000 0.974 30 S CA 1.124 59.410 58.200 0.143 0.000 0.942 30 S CB -0.901 62.428 63.200 0.215 0.000 0.766 30 S HN 0.582 nan 8.310 nan 0.000 0.536 31 H N -0.304 118.825 119.070 0.097 0.000 2.586 31 H HA 0.436 4.993 4.556 0.000 0.000 0.273 31 H C -0.956 174.149 175.328 -0.371 0.000 0.997 31 H CA -0.532 55.454 56.048 -0.103 0.000 1.177 31 H CB 0.087 29.786 29.762 -0.105 0.000 1.471 31 H HN 0.466 nan 8.280 nan 0.000 0.538 32 Y N -0.872 119.454 120.300 0.043 0.000 2.457 32 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 32 Y C 0.916 176.726 175.900 -0.150 0.000 0.994 32 Y CA -1.481 56.590 58.100 -0.049 0.000 1.031 32 Y CB 1.497 39.919 38.460 -0.064 0.000 1.246 32 Y HN 0.056 nan 8.280 nan 0.000 0.449 33 G N 2.874 111.679 108.800 0.008 0.000 2.606 33 G HA2 0.547 4.507 3.960 0.000 0.000 0.252 33 G HA3 0.547 4.507 3.960 0.000 0.000 0.252 33 G C -0.591 174.272 174.900 -0.062 0.000 1.206 33 G CA -0.529 44.531 45.100 -0.066 0.000 0.861 33 G HN 0.378 nan 8.290 nan 0.000 0.561 34 M N -0.282 119.266 119.600 -0.086 0.000 2.593 34 M HA 0.536 5.016 4.480 0.000 0.000 0.290 34 M C -0.570 175.691 176.300 -0.064 0.000 1.244 34 M CA -0.685 54.560 55.300 -0.092 0.000 0.857 34 M CB 1.871 34.420 32.600 -0.086 0.000 1.738 34 M HN 0.482 nan 8.290 nan 0.000 0.461 35 S N -0.201 115.416 115.700 -0.137 0.000 2.618 35 S HA 0.757 5.228 4.470 0.000 0.000 0.277 35 S C -1.986 172.494 174.600 -0.199 0.000 1.138 35 S CA -0.740 57.444 58.200 -0.027 0.000 0.844 35 S CB 1.932 65.195 63.200 0.105 0.000 1.127 35 S HN 0.640 nan 8.310 nan 0.000 0.474 36 W N 0.820 122.154 121.300 0.056 0.000 2.702 36 W HA 0.734 5.394 4.660 0.001 0.000 0.331 36 W C -1.022 175.542 176.519 0.075 0.000 1.049 36 W CA -0.484 56.912 57.345 0.085 0.000 1.230 36 W CB 1.509 31.051 29.460 0.136 0.000 1.408 36 W HN 0.388 nan 8.180 nan 0.000 0.492 37 V N 3.794 123.934 119.914 0.376 0.000 2.876 37 V HA 0.616 4.736 4.120 0.000 0.000 0.312 37 V C -0.275 176.017 176.094 0.329 0.000 1.085 37 V CA -1.311 61.187 62.300 0.330 0.000 0.945 37 V CB 1.966 34.006 31.823 0.362 0.000 1.017 37 V HN 0.561 nan 8.190 nan 0.000 0.428 38 R N 3.197 123.777 120.500 0.132 0.000 2.854 38 R HA 0.746 5.087 4.340 0.000 0.000 0.271 38 R C -1.277 175.045 176.300 0.036 0.000 0.996 38 R CA -0.804 55.204 56.100 -0.152 0.000 0.961 38 R CB 2.433 32.347 30.300 -0.644 0.000 1.182 38 R HN 0.743 nan 8.270 nan 0.000 0.479 39 Q N 2.047 121.860 119.800 0.022 0.000 2.303 39 Q HA 0.236 4.577 4.340 0.000 0.000 0.267 39 Q C -1.031 174.991 176.000 0.038 0.000 1.011 39 Q CA -0.594 55.268 55.803 0.099 0.000 0.740 39 Q CB 1.798 30.676 28.738 0.234 0.000 1.250 39 Q HN 0.842 nan 8.270 nan 0.000 0.458 40 T N 1.126 115.700 114.554 0.034 0.000 2.813 40 T HA 0.243 4.593 4.350 0.000 0.000 0.297 40 T C -1.493 173.241 174.700 0.056 0.000 1.036 40 T CA -1.109 61.015 62.100 0.040 0.000 1.044 40 T CB 0.494 69.388 68.868 0.043 0.000 0.993 40 T HN 0.482 nan 8.240 nan 0.000 0.535 41 P HA -0.181 nan 4.420 nan 0.000 0.218 41 P C 0.712 178.049 177.300 0.062 0.000 1.146 41 P CA 1.519 64.660 63.100 0.069 0.000 0.820 41 P CB -0.282 31.468 31.700 0.083 0.000 0.778 42 D N -1.056 119.378 120.400 0.056 0.000 2.371 42 D HA -0.088 4.552 4.640 0.000 0.000 0.234 42 D C 0.788 177.115 176.300 0.046 0.000 1.049 42 D CA 0.110 54.139 54.000 0.049 0.000 0.907 42 D CB -0.364 40.462 40.800 0.045 0.000 0.891 42 D HN -0.092 nan 8.370 nan 0.000 0.531 43 K N -1.251 119.180 120.400 0.051 0.000 3.529 43 K HA -0.233 4.087 4.320 0.000 0.000 0.313 43 K C 0.296 176.925 176.600 0.048 0.000 1.316 43 K CA 0.642 56.958 56.287 0.049 0.000 0.988 43 K CB -1.581 30.941 32.500 0.036 0.000 1.252 43 K HN 0.456 nan 8.250 nan 0.000 0.438 44 R N 1.347 121.877 120.500 0.050 0.000 2.490 44 R HA 0.261 4.601 4.340 0.000 0.000 0.280 44 R C 0.027 176.371 176.300 0.073 0.000 1.077 44 R CA -0.233 55.899 56.100 0.053 0.000 1.065 44 R CB 0.359 30.689 30.300 0.050 0.000 1.003 44 R HN 0.108 nan 8.270 nan 0.000 0.470 45 L N 3.331 124.605 121.223 0.085 0.000 2.292 45 L HA 0.341 4.681 4.340 0.000 0.000 0.284 45 L C 0.297 177.255 176.870 0.147 0.000 1.065 45 L CA -0.062 54.856 54.840 0.130 0.000 0.806 45 L CB 1.219 43.363 42.059 0.141 0.000 1.175 45 L HN 0.601 nan 8.230 nan 0.000 0.431 46 E N 3.292 123.590 120.200 0.163 0.000 2.244 46 E HA 0.103 4.454 4.350 0.000 0.000 0.260 46 E C -1.386 175.349 176.600 0.225 0.000 0.884 46 E CA -0.820 55.682 56.400 0.169 0.000 0.777 46 E CB 1.283 31.040 29.700 0.094 0.000 1.197 46 E HN 0.478 nan 8.360 nan 0.000 0.416 47 W N 5.553 126.913 121.300 0.100 0.000 2.257 47 W HA 0.089 4.749 4.660 0.000 0.000 0.337 47 W C -0.364 176.233 176.519 0.130 0.000 1.321 47 W CA 0.218 57.628 57.345 0.108 0.000 1.267 47 W CB 0.865 30.367 29.460 0.071 0.000 1.187 47 W HN 0.384 nan 8.180 nan 0.000 0.565 48 V N 4.864 124.407 119.914 -0.618 0.000 3.359 48 V HA 0.504 4.624 4.120 0.000 0.000 0.245 48 V C 0.631 176.244 176.094 -0.802 0.000 1.247 48 V CA 0.726 62.720 62.300 -0.511 0.000 1.145 48 V CB -0.484 31.387 31.823 0.079 0.000 0.906 48 V HN 0.832 nan 8.190 nan 0.000 0.464 49 A N -0.340 121.898 122.820 -0.970 0.000 2.550 49 A HA 0.635 4.956 4.320 0.000 0.000 0.295 49 A C -0.507 177.147 177.584 0.118 0.000 1.001 49 A CA 0.309 52.050 52.037 -0.494 0.000 0.660 49 A CB 1.046 19.978 19.000 -0.114 0.000 1.308 49 A HN 0.366 nan 8.150 nan 0.000 0.426 50 T N -0.745 113.923 114.554 0.190 0.000 2.868 50 T HA 0.794 5.144 4.350 0.000 0.000 0.306 50 T C -0.319 174.415 174.700 0.057 0.000 1.224 50 T CA 0.144 62.380 62.100 0.227 0.000 1.012 50 T CB 1.258 70.328 68.868 0.337 0.000 1.221 50 T HN 1.878 nan 8.240 nan 0.000 0.499 51 I N 0.186 120.744 120.570 -0.021 0.000 4.222 51 I HA 0.513 4.683 4.170 0.000 0.000 0.237 51 I C 1.308 177.193 176.117 -0.387 0.000 0.983 51 I CA -0.285 60.904 61.300 -0.185 0.000 1.516 51 I CB 1.299 39.248 38.000 -0.085 0.000 1.243 51 I HN 0.872 nan 8.210 nan 0.000 0.394 52 S N 0.176 115.741 115.700 -0.225 0.000 2.441 52 S HA 0.166 4.636 4.470 0.000 0.000 0.224 52 S C 1.757 176.259 174.600 -0.164 0.000 1.043 52 S CA 0.082 58.173 58.200 -0.182 0.000 0.948 52 S CB -0.192 62.931 63.200 -0.128 0.000 0.810 52 S HN 0.572 nan 8.310 nan 0.000 0.504 53 R N 1.047 121.470 120.500 -0.128 0.000 2.127 53 R HA 0.304 4.644 4.340 0.000 0.000 0.217 53 R C 1.588 177.841 176.300 -0.078 0.000 1.074 53 R CA 0.723 56.780 56.100 -0.073 0.000 0.991 53 R CB -0.244 30.037 30.300 -0.030 0.000 0.895 53 R HN 0.599 nan 8.270 nan 0.000 0.450 54 G N 0.412 109.116 108.800 -0.160 0.000 2.148 54 G HA2 -0.266 3.695 3.960 0.000 0.000 0.203 54 G HA3 -0.266 3.695 3.960 0.000 0.000 0.203 54 G C 0.856 175.697 174.900 -0.098 0.000 0.993 54 G CA 0.480 45.495 45.100 -0.142 0.000 0.661 54 G HN 0.411 nan 8.290 nan 0.000 0.518 55 T N -1.679 112.836 114.554 -0.065 0.000 3.098 55 T HA 0.367 4.717 4.350 0.000 0.000 0.266 55 T C 0.684 175.490 174.700 0.176 0.000 1.145 55 T CA 1.587 63.733 62.100 0.077 0.000 1.092 55 T CB -0.335 68.626 68.868 0.155 0.000 0.908 55 T HN 1.801 nan 8.240 nan 0.000 0.526 56 Y N -0.997 119.316 120.300 0.022 0.000 2.624 56 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 56 Y C -1.003 174.921 175.900 0.041 0.000 1.155 56 Y CA -1.120 56.994 58.100 0.024 0.000 1.046 56 Y CB 1.005 39.465 38.460 0.001 0.000 1.316 56 Y HN 0.188 nan 8.280 nan 0.000 0.457 57 T N -0.924 113.742 114.554 0.186 0.000 3.291 57 T HA 0.480 4.830 4.350 0.000 0.000 0.344 57 T C -2.031 172.769 174.700 0.167 0.000 1.293 57 T CA -0.528 61.627 62.100 0.090 0.000 1.108 57 T CB 1.366 70.260 68.868 0.044 0.000 1.231 57 T HN 1.176 nan 8.240 nan 0.000 0.474 58 H N 0.897 119.933 119.070 -0.056 0.000 2.946 58 H HA 0.683 5.239 4.556 0.001 0.000 0.365 58 H C -1.509 173.701 175.328 -0.197 0.000 1.197 58 H CA -1.065 55.016 56.048 0.056 0.000 1.131 58 H CB 1.795 31.712 29.762 0.257 0.000 1.849 58 H HN 0.671 nan 8.280 nan 0.000 0.555 59 Y N -0.293 120.063 120.300 0.094 0.000 2.644 59 Y HA 0.354 4.905 4.550 0.001 0.000 0.338 59 Y C -2.423 173.348 175.900 -0.214 0.000 1.119 59 Y CA -2.426 55.549 58.100 -0.209 0.000 1.060 59 Y CB 0.820 39.185 38.460 -0.160 0.000 1.294 59 Y HN 0.440 nan 8.280 nan 0.000 0.472 60 P HA 0.151 nan 4.420 nan 0.000 0.282 60 P C -0.265 177.021 177.300 -0.022 0.000 1.259 60 P CA -0.213 62.923 63.100 0.059 0.000 0.826 60 P CB 1.550 33.286 31.700 0.060 0.000 1.064 61 D N 0.344 120.743 120.400 -0.001 0.000 2.190 61 D HA -0.145 4.496 4.640 0.000 0.000 0.200 61 D C 1.893 178.148 176.300 -0.075 0.000 0.992 61 D CA 1.851 55.834 54.000 -0.027 0.000 0.854 61 D CB -0.411 40.387 40.800 -0.002 0.000 0.936 61 D HN 0.456 nan 8.370 nan 0.000 0.462 62 S N 0.383 116.031 115.700 -0.087 0.000 2.419 62 S HA -0.153 4.317 4.470 0.000 0.000 0.235 62 S C 2.039 176.483 174.600 -0.259 0.000 1.019 62 S CA 1.587 59.707 58.200 -0.134 0.000 0.982 62 S CB -0.369 62.764 63.200 -0.110 0.000 0.789 62 S HN 0.294 nan 8.310 nan 0.000 0.490 63 V N -2.988 116.723 119.914 -0.339 0.000 3.451 63 V HA 0.436 4.557 4.120 0.000 0.000 0.288 63 V C 0.395 176.245 176.094 -0.407 0.000 1.502 63 V CA -0.573 61.374 62.300 -0.588 0.000 1.026 63 V CB -0.616 30.562 31.823 -1.075 0.000 0.840 63 V HN 0.275 nan 8.190 nan 0.000 0.437 64 K N 1.623 121.870 120.400 -0.255 0.000 2.491 64 K HA 0.326 4.646 4.320 0.000 0.000 0.279 64 K C 1.351 177.826 176.600 -0.208 0.000 1.026 64 K CA 1.444 57.593 56.287 -0.231 0.000 1.070 64 K CB -0.029 32.425 32.500 -0.076 0.000 0.887 64 K HN 0.907 nan 8.250 nan 0.000 0.481 65 G N 3.998 112.646 108.800 -0.253 0.000 2.241 65 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 65 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 65 G C 0.875 175.709 174.900 -0.110 0.000 0.998 65 G CA 0.361 45.372 45.100 -0.148 0.000 0.621 65 G HN 0.709 nan 8.290 nan 0.000 0.519 66 R N -1.253 119.181 120.500 -0.109 0.000 2.221 66 R HA 0.389 4.729 4.340 0.000 0.000 0.195 66 R C 0.159 176.608 176.300 0.248 0.000 0.956 66 R CA 0.255 56.380 56.100 0.042 0.000 1.064 66 R CB 0.365 30.689 30.300 0.040 0.000 1.049 66 R HN 0.257 nan 8.270 nan 0.000 0.534 67 F N 0.826 120.640 119.950 -0.227 0.000 2.458 67 F HA 0.431 4.958 4.527 0.000 0.000 0.330 67 F C 0.184 175.843 175.800 -0.235 0.000 1.082 67 F CA -1.029 56.857 58.000 -0.190 0.000 0.995 67 F CB 2.044 40.979 39.000 -0.109 0.000 1.170 67 F HN -0.313 nan 8.300 nan 0.000 0.478 68 T N 4.334 118.949 114.554 0.101 0.000 2.928 68 T HA 0.600 4.951 4.350 0.000 0.000 0.296 68 T C -0.442 174.408 174.700 0.249 0.000 1.000 68 T CA -0.443 61.769 62.100 0.185 0.000 0.989 68 T CB 1.064 69.977 68.868 0.076 0.000 1.005 68 T HN 0.264 nan 8.240 nan 0.000 0.442 69 I N 2.941 123.753 120.570 0.402 0.000 2.353 69 I HA 0.644 4.814 4.170 0.000 0.000 0.293 69 I C 0.567 176.852 176.117 0.280 0.000 0.992 69 I CA -0.473 61.018 61.300 0.319 0.000 1.268 69 I CB 1.254 39.425 38.000 0.285 0.000 1.387 69 I HN 0.624 nan 8.210 nan 0.000 0.478 70 S N 5.485 121.385 115.700 0.333 0.000 2.627 70 S HA 0.892 5.362 4.470 0.000 0.000 0.283 70 S C -0.744 174.108 174.600 0.420 0.000 1.127 70 S CA -1.104 57.296 58.200 0.333 0.000 0.863 70 S CB 2.464 65.847 63.200 0.303 0.000 1.121 70 S HN 0.854 nan 8.310 nan 0.000 0.479 71 R N -0.105 120.619 120.500 0.373 0.000 2.643 71 R HA 0.653 4.993 4.340 0.000 0.000 0.269 71 R C -2.385 174.137 176.300 0.371 0.000 1.037 71 R CA -0.666 55.650 56.100 0.361 0.000 0.894 71 R CB 1.535 32.019 30.300 0.307 0.000 1.238 71 R HN 0.572 nan 8.270 nan 0.000 0.459 72 D N 1.662 122.277 120.400 0.359 0.000 2.408 72 D HA 0.215 4.855 4.640 0.000 0.000 0.261 72 D C -0.298 176.155 176.300 0.254 0.000 1.190 72 D CA -0.544 53.627 54.000 0.286 0.000 0.910 72 D CB 1.036 42.013 40.800 0.296 0.000 1.097 72 D HN 0.553 nan 8.370 nan 0.000 0.522 73 N N 2.212 121.118 118.700 0.343 0.000 2.364 73 N HA -0.142 4.598 4.740 0.000 0.000 0.183 73 N C 0.841 176.466 175.510 0.192 0.000 1.022 73 N CA 0.648 53.949 53.050 0.418 0.000 0.883 73 N CB 0.230 38.902 38.487 0.308 0.000 0.965 73 N HN 0.477 nan 8.380 nan 0.000 0.438 74 D N 0.457 120.930 120.400 0.122 0.000 2.183 74 D HA 0.009 4.650 4.640 0.000 0.000 0.203 74 D C 0.941 177.248 176.300 0.013 0.000 0.969 74 D CA 1.034 55.072 54.000 0.063 0.000 0.842 74 D CB 0.193 41.030 40.800 0.061 0.000 0.957 74 D HN 0.224 nan 8.370 nan 0.000 0.484 75 K N -0.172 120.222 120.400 -0.010 0.000 2.414 75 K HA 0.209 4.529 4.320 0.000 0.000 0.204 75 K C -0.412 176.055 176.600 -0.223 0.000 1.026 75 K CA -0.184 56.060 56.287 -0.072 0.000 1.108 75 K CB 0.340 32.832 32.500 -0.013 0.000 0.855 75 K HN 0.045 nan 8.250 nan 0.000 0.517 76 N N 1.325 119.820 118.700 -0.341 0.000 2.705 76 N HA -0.219 4.521 4.740 0.000 0.000 0.255 76 N C -1.077 173.811 175.510 -1.037 0.000 1.008 76 N CA 0.147 52.674 53.050 -0.871 0.000 0.742 76 N CB -0.441 37.683 38.487 -0.605 0.000 0.906 76 N HN 0.286 nan 8.380 nan 0.000 0.541 77 A N 0.522 122.826 122.820 -0.861 0.000 2.435 77 A HA 0.793 5.114 4.320 0.000 0.000 0.304 77 A C -0.758 176.487 177.584 -0.564 0.000 1.064 77 A CA -0.608 51.016 52.037 -0.687 0.000 0.727 77 A CB 1.820 20.489 19.000 -0.551 0.000 1.284 77 A HN 0.222 nan 8.150 nan 0.000 0.415 78 L N 1.254 122.205 121.223 -0.452 0.000 2.346 78 L HA 0.846 5.186 4.340 0.000 0.000 0.274 78 L C -1.507 175.271 176.870 -0.153 0.000 1.007 78 L CA -0.326 54.451 54.840 -0.104 0.000 0.818 78 L CB 1.293 43.395 42.059 0.072 0.000 1.284 78 L HN 0.692 nan 8.230 nan 0.000 0.424 79 Y N 4.380 124.950 120.300 0.449 0.000 2.633 79 Y HA 0.722 5.272 4.550 0.000 0.000 0.339 79 Y C -0.774 175.255 175.900 0.215 0.000 1.045 79 Y CA -1.111 57.188 58.100 0.332 0.000 1.098 79 Y CB 1.939 40.479 38.460 0.133 0.000 1.296 79 Y HN 0.415 nan 8.280 nan 0.000 0.494 80 L N 2.794 123.967 121.223 -0.083 0.000 2.617 80 L HA 0.321 4.661 4.340 0.000 0.000 0.259 80 L C -1.508 175.079 176.870 -0.471 0.000 0.995 80 L CA -0.368 54.139 54.840 -0.554 0.000 0.899 80 L CB 1.316 42.358 42.059 -1.695 0.000 1.181 80 L HN 0.734 nan 8.230 nan 0.000 0.437 81 Q N 3.498 123.126 119.800 -0.287 0.000 2.260 81 Q HA 0.762 5.102 4.340 0.000 0.000 0.242 81 Q C -1.208 174.541 176.000 -0.418 0.000 0.932 81 Q CA -0.310 55.321 55.803 -0.287 0.000 0.891 81 Q CB 2.637 31.284 28.738 -0.153 0.000 1.222 81 Q HN 0.703 nan 8.270 nan 0.000 0.453 82 L N 1.159 122.423 121.223 0.067 0.000 2.672 82 L HA 0.415 4.755 4.340 0.000 0.000 0.256 82 L C -1.084 175.832 176.870 0.076 0.000 0.946 82 L CA -0.597 54.300 54.840 0.096 0.000 0.889 82 L CB 2.143 44.228 42.059 0.043 0.000 1.441 82 L HN 0.447 nan 8.230 nan 0.000 0.418 83 K N 0.104 120.560 120.400 0.094 0.000 2.395 83 K HA 0.524 4.844 4.320 0.000 0.000 0.247 83 K C 0.323 176.973 176.600 0.084 0.000 0.973 83 K CA -0.879 55.451 56.287 0.071 0.000 0.828 83 K CB 2.035 34.568 32.500 0.054 0.000 1.272 83 K HN 0.443 nan 8.250 nan 0.000 0.439 84 S N 0.857 116.600 115.700 0.072 0.000 2.402 84 S HA -0.223 4.248 4.470 0.000 0.000 0.233 84 S C 1.627 176.281 174.600 0.091 0.000 1.030 84 S CA 1.649 59.898 58.200 0.082 0.000 1.003 84 S CB -0.190 63.051 63.200 0.070 0.000 0.813 84 S HN 0.763 nan 8.310 nan 0.000 0.477 85 E N 0.915 121.162 120.200 0.078 0.000 2.333 85 E HA -0.178 4.172 4.350 0.000 0.000 0.198 85 E C 0.507 177.171 176.600 0.106 0.000 1.007 85 E CA 0.964 57.410 56.400 0.075 0.000 0.845 85 E CB 0.013 29.742 29.700 0.049 0.000 0.766 85 E HN 0.377 nan 8.360 nan 0.000 0.507 86 D N 0.881 121.370 120.400 0.149 0.000 2.340 86 D HA -0.050 4.590 4.640 0.000 0.000 0.220 86 D C 0.337 176.813 176.300 0.293 0.000 1.039 86 D CA 0.618 54.770 54.000 0.254 0.000 0.866 86 D CB 0.072 41.069 40.800 0.328 0.000 0.913 86 D HN 0.211 nan 8.370 nan 0.000 0.523 87 T N -0.523 114.148 114.554 0.196 0.000 2.853 87 T HA 0.492 4.842 4.350 0.000 0.000 0.298 87 T C 0.083 174.892 174.700 0.181 0.000 0.978 87 T CA -0.427 61.785 62.100 0.188 0.000 1.152 87 T CB 1.271 70.222 68.868 0.137 0.000 0.914 87 T HN 0.105 nan 8.240 nan 0.000 0.539 88 A N 4.179 127.136 122.820 0.228 0.000 2.456 88 A HA 0.615 4.935 4.320 0.000 0.000 0.294 88 A C -0.966 176.687 177.584 0.116 0.000 1.057 88 A CA -1.040 51.051 52.037 0.090 0.000 0.623 88 A CB 1.007 19.947 19.000 -0.101 0.000 1.338 88 A HN 0.726 nan 8.150 nan 0.000 0.464 89 M N 1.274 120.865 119.600 -0.014 0.000 2.113 89 M HA 0.441 4.921 4.480 0.000 0.000 0.352 89 M C -1.719 174.469 176.300 -0.187 0.000 1.170 89 M CA -0.079 55.181 55.300 -0.066 0.000 1.053 89 M CB 0.067 32.595 32.600 -0.119 0.000 1.601 89 M HN 0.598 nan 8.290 nan 0.000 0.459 90 Y N 3.816 124.027 120.300 -0.148 0.000 2.330 90 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 90 Y C -0.840 175.063 175.900 0.006 0.000 1.036 90 Y CA -0.282 57.841 58.100 0.037 0.000 1.125 90 Y CB 1.042 39.563 38.460 0.102 0.000 1.194 90 Y HN 0.462 nan 8.280 nan 0.000 0.469 91 Y N 1.452 122.049 120.300 0.495 0.000 2.446 91 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 91 Y C -0.036 175.967 175.900 0.172 0.000 0.984 91 Y CA -1.353 56.984 58.100 0.395 0.000 1.058 91 Y CB 1.396 40.176 38.460 0.532 0.000 1.220 91 Y HN 0.688 nan 8.280 nan 0.000 0.455 92 c N 0.687 119.275 118.600 -0.021 0.000 2.365 92 c HA 1.019 5.589 4.570 0.000 0.000 0.349 92 c C 0.020 173.885 174.090 -0.375 0.000 1.191 92 c CA -0.776 55.186 56.329 -0.612 0.000 2.114 92 c CB 0.334 42.212 42.510 -1.053 0.000 2.367 92 c HN 1.006 nan 8.230 nan 0.000 0.530 93 A N 2.048 124.562 122.820 -0.510 0.000 2.549 93 A HA 0.831 5.151 4.320 0.000 0.000 0.297 93 A C -0.749 176.613 177.584 -0.369 0.000 1.061 93 A CA -0.675 51.010 52.037 -0.587 0.000 0.690 93 A CB 1.197 19.457 19.000 -1.233 0.000 1.287 93 A HN 1.040 nan 8.150 nan 0.000 0.402 94 R N 0.874 121.207 120.500 -0.279 0.000 2.428 94 R HA 0.544 4.884 4.340 0.000 0.000 0.294 94 R C -0.197 175.984 176.300 -0.198 0.000 1.000 94 R CA -0.559 55.413 56.100 -0.213 0.000 0.960 94 R CB 0.937 31.052 30.300 -0.309 0.000 1.076 94 R HN 0.798 nan 8.270 nan 0.000 0.475 95 R N 2.082 122.518 120.500 -0.106 0.000 2.346 95 R HA 0.285 4.625 4.340 0.000 0.000 0.311 95 R C -0.929 175.392 176.300 0.034 0.000 0.983 95 R CA -0.325 55.739 56.100 -0.059 0.000 0.880 95 R CB 1.376 31.656 30.300 -0.034 0.000 1.100 95 R HN 0.652 nan 8.270 nan 0.000 0.453 96 S N 2.384 118.086 115.700 0.004 0.000 2.745 96 S HA 0.245 4.715 4.470 0.000 0.000 0.292 96 S C -0.916 173.700 174.600 0.027 0.000 1.133 96 S CA -0.838 57.403 58.200 0.068 0.000 0.998 96 S CB 1.088 64.286 63.200 -0.005 0.000 1.087 96 S HN 0.786 nan 8.310 nan 0.000 0.551 101 D N 0.825 121.108 120.400 -0.195 0.000 2.305 101 D HA -0.004 4.637 4.640 0.000 0.000 0.206 101 D C -0.175 175.808 176.300 -0.528 0.000 0.974 101 D CA 1.155 54.928 54.000 -0.377 0.000 0.871 101 D CB 0.337 40.780 40.800 -0.595 0.000 0.947 101 D HN 0.493 nan 8.370 nan 0.000 0.516 102 Y N -1.027 119.277 120.300 0.007 0.000 2.406 102 Y HA 0.409 4.959 4.550 0.000 0.000 0.340 102 Y C -0.802 175.133 175.900 0.057 0.000 0.975 102 Y CA -1.446 56.693 58.100 0.066 0.000 1.056 102 Y CB 1.510 39.909 38.460 -0.101 0.000 1.210 102 Y HN -0.234 nan 8.280 nan 0.000 0.448 103 W N 0.964 122.334 121.300 0.116 0.000 2.799 103 W HA 0.707 5.368 4.660 0.000 0.000 0.349 103 W C 0.289 176.871 176.519 0.105 0.000 1.100 103 W CA -1.177 56.206 57.345 0.063 0.000 1.174 103 W CB 1.137 30.586 29.460 -0.019 0.000 1.427 103 W HN 0.618 nan 8.180 nan 0.000 0.547 104 G N 0.801 109.828 108.800 0.378 0.000 2.580 104 G HA2 0.265 4.226 3.960 0.000 0.000 0.278 104 G HA3 0.265 4.226 3.960 0.000 0.000 0.278 104 G C 0.589 175.735 174.900 0.408 0.000 1.212 104 G CA -0.382 44.895 45.100 0.295 0.000 0.939 104 G HN 0.491 nan 8.290 nan 0.000 0.513 105 Q N -0.292 119.680 119.800 0.287 0.000 2.435 105 Q HA 0.207 4.547 4.340 0.000 0.000 0.207 105 Q C 0.822 176.991 176.000 0.283 0.000 0.956 105 Q CA 1.003 56.970 55.803 0.274 0.000 0.917 105 Q CB -0.402 28.431 28.738 0.158 0.000 0.997 105 Q HN 1.860 nan 8.270 nan 0.000 0.497 106 G N 0.235 109.154 108.800 0.198 0.000 2.895 106 G HA2 0.190 4.150 3.960 0.000 0.000 0.686 106 G HA3 0.190 4.150 3.960 0.000 0.000 0.686 106 G C -0.821 174.036 174.900 -0.072 0.000 1.108 106 G CA -0.356 44.620 45.100 -0.205 0.000 0.761 106 G HN 0.729 nan 8.290 nan 0.000 0.611 107 A N 1.446 124.247 122.820 -0.032 0.000 2.342 107 A HA 0.918 5.238 4.320 0.000 0.000 0.323 107 A C 0.452 178.047 177.584 0.019 0.000 1.125 107 A CA 0.488 52.538 52.037 0.021 0.000 0.785 107 A CB 1.848 20.890 19.000 0.070 0.000 1.221 107 A HN 2.205 nan 8.150 nan 0.000 0.463 108 S N 1.381 117.076 115.700 -0.007 0.000 2.475 108 S HA 0.556 5.027 4.470 0.000 0.000 0.281 108 S C -0.597 174.003 174.600 -0.000 0.000 1.198 108 S CA -0.318 57.886 58.200 0.006 0.000 1.063 108 S CB 0.187 63.369 63.200 -0.031 0.000 0.972 108 S HN 0.768 nan 8.310 nan 0.000 0.486 109 V N 5.161 125.112 119.914 0.061 0.000 2.531 109 V HA 0.499 4.619 4.120 0.000 0.000 0.301 109 V C -0.243 175.882 176.094 0.052 0.000 1.034 109 V CA -0.664 61.641 62.300 0.009 0.000 0.865 109 V CB 1.999 33.780 31.823 -0.071 0.000 0.995 109 V HN 0.920 nan 8.190 nan 0.000 0.424 110 T N 4.153 118.710 114.554 0.006 0.000 2.809 110 T HA 0.501 4.851 4.350 0.000 0.000 0.284 110 T C -0.444 174.287 174.700 0.052 0.000 0.992 110 T CA -0.389 61.730 62.100 0.032 0.000 0.957 110 T CB 1.588 70.434 68.868 -0.037 0.000 0.942 110 T HN 0.324 nan 8.240 nan 0.000 0.439 111 V N 3.506 123.473 119.914 0.089 0.000 2.311 111 V HA 0.758 4.878 4.120 0.000 0.000 0.275 111 V C 0.122 176.289 176.094 0.122 0.000 1.022 111 V CA -0.334 62.018 62.300 0.087 0.000 0.830 111 V CB 0.859 32.733 31.823 0.084 0.000 1.012 111 V HN 0.936 nan 8.190 nan 0.000 0.452 112 S N 2.852 118.636 115.700 0.141 0.000 2.565 112 S HA 0.378 4.848 4.470 0.000 0.000 0.269 112 S C 0.850 175.532 174.600 0.136 0.000 1.153 112 S CA 0.166 58.465 58.200 0.166 0.000 0.835 112 S CB 2.111 65.491 63.200 0.300 0.000 1.122 112 S HN 0.881 nan 8.310 nan 0.000 0.462 113 S N 1.875 117.627 115.700 0.086 0.000 2.496 113 S HA 0.377 4.847 4.470 0.000 0.000 0.224 113 S C 0.971 175.597 174.600 0.044 0.000 0.996 113 S CA 0.385 58.617 58.200 0.053 0.000 0.927 113 S CB -0.526 62.687 63.200 0.021 0.000 0.774 113 S HN 1.301 nan 8.310 nan 0.000 0.524 114 A N 1.732 124.568 122.820 0.026 0.000 2.498 114 A HA 0.500 4.820 4.320 0.000 0.000 0.239 114 A C 0.241 177.890 177.584 0.109 0.000 1.068 114 A CA -0.145 51.835 52.037 -0.095 0.000 0.766 114 A CB 0.104 18.763 19.000 -0.568 0.000 1.003 114 A HN 0.378 nan 8.150 nan 0.000 0.497 115 K N 0.459 120.900 120.400 0.068 0.000 2.109 115 K HA 0.497 4.817 4.320 0.000 0.000 0.243 115 K C 0.228 177.006 176.600 0.296 0.000 1.006 115 K CA -0.166 56.218 56.287 0.161 0.000 0.917 115 K CB 0.672 33.223 32.500 0.085 0.000 1.081 115 K HN 0.641 nan 8.250 nan 0.000 0.468 116 T N 1.471 116.186 114.554 0.269 0.000 2.902 116 T HA 0.171 4.521 4.350 0.000 0.000 0.301 116 T C -0.349 174.517 174.700 0.277 0.000 1.012 116 T CA 0.207 62.497 62.100 0.315 0.000 1.151 116 T CB 0.116 69.105 68.868 0.202 0.000 0.946 116 T HN 0.362 nan 8.240 nan 0.000 0.542 117 T N 6.479 121.242 114.554 0.348 0.000 2.906 117 T HA 0.398 4.748 4.350 0.000 0.000 0.302 117 T C -2.474 172.330 174.700 0.173 0.000 1.002 117 T CA -1.159 61.073 62.100 0.221 0.000 0.988 117 T CB 1.686 70.660 68.868 0.177 0.000 0.972 117 T HN 0.365 nan 8.240 nan 0.000 0.447 118 P HA 0.279 nan 4.420 nan 0.000 0.272 118 P C -2.701 174.572 177.300 -0.044 0.000 1.230 118 P CA -1.370 61.753 63.100 0.039 0.000 0.788 118 P CB 0.087 31.833 31.700 0.076 0.000 0.949 119 P HA 0.187 nan 4.420 nan 0.000 0.278 119 P C -0.580 176.653 177.300 -0.111 0.000 1.266 119 P CA -0.380 62.673 63.100 -0.079 0.000 0.807 119 P CB 0.751 32.337 31.700 -0.189 0.000 1.094 120 S N -0.244 115.365 115.700 -0.152 0.000 2.451 120 S HA 0.424 4.895 4.470 0.000 0.000 0.301 120 S C -0.335 173.952 174.600 -0.521 0.000 1.116 120 S CA -0.552 57.437 58.200 -0.352 0.000 1.093 120 S CB 0.701 63.680 63.200 -0.369 0.000 1.017 120 S HN 0.176 nan 8.310 nan 0.000 0.482 121 V N 4.726 124.316 119.914 -0.540 0.000 2.378 121 V HA 0.455 4.575 4.120 0.000 0.000 0.288 121 V C -1.421 174.426 176.094 -0.412 0.000 1.016 121 V CA -0.709 61.352 62.300 -0.399 0.000 0.840 121 V CB 0.485 32.175 31.823 -0.220 0.000 0.994 121 V HN 0.783 nan 8.190 nan 0.000 0.431 122 Y N 5.981 126.288 120.300 0.011 0.000 2.377 122 Y HA 0.598 5.148 4.550 0.001 0.000 0.339 122 Y C -2.167 173.751 175.900 0.031 0.000 1.011 122 Y CA -3.173 54.940 58.100 0.022 0.000 1.093 122 Y CB 1.861 40.337 38.460 0.027 0.000 1.201 122 Y HN 0.407 nan 8.280 nan 0.000 0.455 123 P HA 0.182 nan 4.420 nan 0.000 0.279 123 P C -1.100 176.287 177.300 0.144 0.000 1.239 123 P CA -0.314 62.877 63.100 0.153 0.000 0.789 123 P CB 1.573 33.359 31.700 0.142 0.000 0.933 124 L N 2.850 124.151 121.223 0.131 0.000 2.295 124 L HA 0.547 4.887 4.340 0.000 0.000 0.281 124 L C 0.421 177.298 176.870 0.013 0.000 1.018 124 L CA -0.716 54.170 54.840 0.077 0.000 0.841 124 L CB 0.299 42.405 42.059 0.078 0.000 1.218 124 L HN 0.440 nan 8.230 nan 0.000 0.424 125 A N 5.773 128.605 122.820 0.021 0.000 2.330 125 A HA 0.917 5.237 4.320 0.000 0.000 0.327 125 A C -1.933 175.654 177.584 0.004 0.000 1.155 125 A CA -1.058 50.974 52.037 -0.009 0.000 0.803 125 A CB 0.323 19.403 19.000 0.134 0.000 1.208 125 A HN 0.591 nan 8.150 nan 0.000 0.477 135 M N 1.440 121.049 119.600 0.016 0.000 2.719 135 M HA 0.748 5.228 4.480 0.000 0.000 0.291 135 M C -1.383 174.923 176.300 0.010 0.000 1.264 135 M CA -0.727 54.580 55.300 0.010 0.000 0.811 135 M CB 2.358 34.953 32.600 -0.007 0.000 1.756 135 M HN 0.210 nan 8.290 nan 0.000 0.464 136 V N 0.065 119.976 119.914 -0.006 0.000 2.841 136 V HA 0.663 4.783 4.120 0.000 0.000 0.310 136 V C -1.290 174.732 176.094 -0.119 0.000 1.090 136 V CA -0.149 62.133 62.300 -0.031 0.000 0.930 136 V CB 2.552 34.394 31.823 0.031 0.000 1.014 136 V HN 0.872 nan 8.190 nan 0.000 0.425 137 T N 7.566 122.034 114.554 -0.144 0.000 2.779 137 T HA 0.668 5.019 4.350 0.000 0.000 0.280 137 T C -0.478 174.056 174.700 -0.277 0.000 0.987 137 T CA -0.180 61.806 62.100 -0.190 0.000 0.966 137 T CB 0.873 69.682 68.868 -0.099 0.000 0.933 137 T HN 0.533 nan 8.240 nan 0.000 0.442 138 L N 1.731 122.721 121.223 -0.389 0.000 2.271 138 L HA 1.006 5.346 4.340 0.000 0.000 0.265 138 L C 0.627 177.339 176.870 -0.263 0.000 1.013 138 L CA -1.093 53.499 54.840 -0.413 0.000 0.820 138 L CB 1.972 43.658 42.059 -0.620 0.000 1.352 138 L HN 0.787 nan 8.230 nan 0.000 0.443 139 G N -0.995 107.801 108.800 -0.008 0.000 2.608 139 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 139 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 139 G C -2.302 172.876 174.900 0.464 0.000 1.425 139 G CA -0.326 44.947 45.100 0.287 0.000 0.787 139 G HN 0.583 nan 8.290 nan 0.000 0.484 140 c N 0.132 118.991 118.600 0.433 0.000 2.547 140 c HA 0.726 5.296 4.570 0.000 0.000 0.313 140 c C -0.193 173.987 174.090 0.150 0.000 1.191 140 c CA -0.550 55.896 56.329 0.195 0.000 1.474 140 c CB 0.810 43.286 42.510 -0.056 0.000 2.081 140 c HN 0.740 nan 8.230 nan 0.000 0.476 141 L N 4.584 125.886 121.223 0.131 0.000 2.280 141 L HA 0.661 5.001 4.340 0.000 0.000 0.287 141 L C -0.943 175.981 176.870 0.090 0.000 1.023 141 L CA -0.203 54.725 54.840 0.145 0.000 0.819 141 L CB 1.035 43.226 42.059 0.221 0.000 1.212 141 L HN 0.496 nan 8.230 nan 0.000 0.420 142 V N 5.726 125.694 119.914 0.090 0.000 2.277 142 V HA 0.335 4.455 4.120 0.000 0.000 0.269 142 V C 0.029 176.240 176.094 0.196 0.000 1.036 142 V CA -0.544 61.789 62.300 0.056 0.000 0.821 142 V CB 1.032 32.860 31.823 0.009 0.000 1.052 142 V HN 0.654 nan 8.190 nan 0.000 0.462 143 K N 3.181 123.665 120.400 0.139 0.000 2.207 143 K HA 0.650 4.970 4.320 0.000 0.000 0.255 143 K C 0.656 177.350 176.600 0.158 0.000 0.941 143 K CA 0.067 56.461 56.287 0.178 0.000 0.825 143 K CB 1.674 34.298 32.500 0.207 0.000 1.119 143 K HN 0.885 nan 8.250 nan 0.000 0.430 144 G N 3.633 112.498 108.800 0.109 0.000 2.370 144 G HA2 -0.267 3.694 3.960 0.000 0.000 0.295 144 G HA3 -0.267 3.694 3.960 0.000 0.000 0.295 144 G C -0.854 174.107 174.900 0.102 0.000 1.045 144 G CA 0.968 46.100 45.100 0.053 0.000 1.199 144 G HN 0.648 nan 8.290 nan 0.000 0.513 145 Y N -1.646 118.684 120.300 0.051 0.000 2.633 145 Y HA 0.904 5.454 4.550 0.000 0.000 0.339 145 Y C -0.574 175.482 175.900 0.259 0.000 1.045 145 Y CA -3.147 54.947 58.100 -0.011 0.000 1.098 145 Y CB 1.548 39.833 38.460 -0.291 0.000 1.296 145 Y HN 0.577 nan 8.280 nan 0.000 0.494 146 F N 2.271 122.366 119.950 0.242 0.000 2.660 146 F HA 0.534 5.061 4.527 0.001 0.000 0.320 146 F C -3.075 173.014 175.800 0.482 0.000 1.099 146 F CA -1.658 56.551 58.000 0.350 0.000 1.061 146 F CB 2.114 41.219 39.000 0.175 0.000 1.300 146 F HN 0.470 nan 8.300 nan 0.000 0.479 147 P HA 0.317 nan 4.420 nan 0.000 0.325 147 P C -1.105 176.210 177.300 0.024 0.000 1.298 147 P CA -0.290 62.426 63.100 -0.640 0.000 0.771 147 P CB 1.406 32.580 31.700 -0.875 0.000 1.389 148 E N 0.136 120.215 120.200 -0.200 0.000 2.374 148 E HA 0.282 4.633 4.350 0.000 0.000 0.260 148 E C -1.778 174.779 176.600 -0.072 0.000 1.101 148 E CA -1.236 55.097 56.400 -0.111 0.000 0.907 148 E CB -0.062 29.413 29.700 -0.375 0.000 1.014 148 E HN 0.452 nan 8.360 nan 0.000 0.427 149 P HA 0.357 nan 4.420 nan 0.000 0.321 149 P C -1.208 176.101 177.300 0.015 0.000 1.277 149 P CA -0.559 62.546 63.100 0.007 0.000 0.839 149 P CB 1.338 33.018 31.700 -0.033 0.000 1.352 150 V N -4.136 115.742 119.914 -0.059 0.000 3.078 150 V HA 0.901 5.021 4.120 0.000 0.000 0.311 150 V C -0.474 175.563 176.094 -0.095 0.000 1.138 150 V CA -0.726 61.487 62.300 -0.145 0.000 1.007 150 V CB 1.182 32.755 31.823 -0.416 0.000 1.045 150 V HN 0.868 nan 8.190 nan 0.000 0.432 151 T N -0.435 114.061 114.554 -0.097 0.000 2.893 151 T HA 0.860 5.211 4.350 0.000 0.000 0.291 151 T C -0.857 173.785 174.700 -0.097 0.000 1.028 151 T CA -0.701 61.358 62.100 -0.069 0.000 0.995 151 T CB 1.707 70.542 68.868 -0.055 0.000 1.051 151 T HN 1.079 nan 8.240 nan 0.000 0.470 152 V N 1.705 121.569 119.914 -0.083 0.000 2.735 152 V HA 0.791 4.911 4.120 0.000 0.000 0.310 152 V C -0.043 175.969 176.094 -0.137 0.000 1.061 152 V CA -0.632 61.579 62.300 -0.149 0.000 0.913 152 V CB 2.211 33.954 31.823 -0.133 0.000 1.005 152 V HN 1.194 nan 8.190 nan 0.000 0.428 153 T N 2.471 116.881 114.554 -0.241 0.000 2.916 153 T HA 0.533 4.883 4.350 0.000 0.000 0.305 153 T C -1.776 172.760 174.700 -0.274 0.000 1.119 153 T CA -0.369 61.648 62.100 -0.139 0.000 1.008 153 T CB 1.428 70.253 68.868 -0.072 0.000 1.129 153 T HN 0.578 nan 8.240 nan 0.000 0.480 154 W N 2.552 123.848 121.300 -0.007 0.000 2.361 154 W HA 0.468 5.128 4.660 0.000 0.000 0.314 154 W C 0.335 176.856 176.519 0.003 0.000 1.041 154 W CA -0.419 56.925 57.345 -0.002 0.000 1.241 154 W CB 0.582 30.037 29.460 -0.009 0.000 1.279 154 W HN 0.694 nan 8.180 nan 0.000 0.436 155 N N 2.130 120.951 118.700 0.201 0.000 2.746 155 N HA -0.237 4.503 4.740 0.000 0.000 0.250 155 N C 0.378 175.935 175.510 0.080 0.000 1.055 155 N CA 1.440 54.571 53.050 0.136 0.000 0.699 155 N CB -1.616 36.965 38.487 0.156 0.000 0.919 155 N HN 0.495 nan 8.380 nan 0.000 0.548 156 S N -2.834 112.889 115.700 0.039 0.000 3.257 156 S HA -0.207 4.264 4.470 0.000 0.000 0.300 156 S C 1.392 176.007 174.600 0.025 0.000 1.275 156 S CA 2.079 60.289 58.200 0.016 0.000 1.023 156 S CB -1.367 61.843 63.200 0.015 0.000 1.180 156 S HN 1.754 nan 8.310 nan 0.000 0.660 157 G N -1.178 107.653 108.800 0.051 0.000 2.211 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.201 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.201 157 G C 0.788 175.723 174.900 0.058 0.000 0.997 157 G CA 0.685 45.816 45.100 0.052 0.000 0.652 157 G HN 0.707 nan 8.290 nan 0.000 0.500 158 S N -0.005 115.733 115.700 0.063 0.000 2.348 158 S HA 0.089 4.559 4.470 0.000 0.000 0.221 158 S C 1.083 175.718 174.600 0.059 0.000 1.033 158 S CA 0.698 58.931 58.200 0.054 0.000 1.010 158 S CB -0.097 63.138 63.200 0.057 0.000 0.891 158 S HN 0.318 nan 8.310 nan 0.000 0.442 159 L N 3.135 124.412 121.223 0.091 0.000 2.485 159 L HA 0.172 4.512 4.340 0.000 0.000 0.279 159 L C 1.133 178.049 176.870 0.077 0.000 1.124 159 L CA 0.411 55.295 54.840 0.073 0.000 0.888 159 L CB 0.164 42.284 42.059 0.101 0.000 1.217 159 L HN 0.359 nan 8.230 nan 0.000 0.464 160 S N 0.084 115.802 115.700 0.029 0.000 2.554 160 S HA 0.111 4.581 4.470 0.000 0.000 0.227 160 S C 0.706 175.294 174.600 -0.019 0.000 1.050 160 S CA -0.284 57.929 58.200 0.023 0.000 0.927 160 S CB 0.518 63.729 63.200 0.019 0.000 0.859 160 S HN 0.544 nan 8.310 nan 0.000 0.494 161 S N 0.319 115.992 115.700 -0.045 0.000 2.638 161 S HA 0.721 5.192 4.470 0.000 0.000 0.298 161 S C 0.971 175.488 174.600 -0.139 0.000 1.111 161 S CA -0.160 57.991 58.200 -0.081 0.000 1.027 161 S CB 0.913 64.077 63.200 -0.059 0.000 1.064 161 S HN 1.419 nan 8.310 nan 0.000 0.525 162 G N -0.251 108.434 108.800 -0.192 0.000 2.143 162 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 162 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 162 G C -0.137 174.538 174.900 -0.376 0.000 0.991 162 G CA 0.095 45.038 45.100 -0.262 0.000 0.689 162 G HN 1.016 nan 8.290 nan 0.000 0.522 163 V N 1.325 121.019 119.914 -0.366 0.000 2.532 163 V HA 0.711 4.831 4.120 0.000 0.000 0.295 163 V C -0.093 175.761 176.094 -0.400 0.000 1.041 163 V CA -0.892 61.224 62.300 -0.306 0.000 0.926 163 V CB 1.809 33.580 31.823 -0.086 0.000 0.992 163 V HN 0.356 nan 8.190 nan 0.000 0.457 164 H N 1.619 120.660 119.070 -0.049 0.000 3.013 164 H HA 0.402 4.958 4.556 0.000 0.000 0.326 164 H C -0.707 174.525 175.328 -0.159 0.000 0.973 164 H CA -0.438 55.493 56.048 -0.195 0.000 1.369 164 H CB 1.937 31.529 29.762 -0.284 0.000 1.598 164 H HN 0.557 nan 8.280 nan 0.000 0.518 165 T N 5.034 119.557 114.554 -0.052 0.000 2.772 165 T HA 0.318 4.668 4.350 0.000 0.000 0.288 165 T C 0.177 174.843 174.700 -0.057 0.000 0.994 165 T CA -0.537 61.610 62.100 0.078 0.000 0.951 165 T CB 0.018 68.954 68.868 0.115 0.000 0.933 165 T HN 0.137 nan 8.240 nan 0.000 0.447 166 F N 3.742 123.764 119.950 0.120 0.000 2.399 166 F HA 0.383 4.911 4.527 0.001 0.000 0.342 166 F C -1.718 174.136 175.800 0.090 0.000 1.106 166 F CA -2.639 55.415 58.000 0.091 0.000 1.196 166 F CB -0.275 38.774 39.000 0.081 0.000 1.163 166 F HN 0.323 nan 8.300 nan 0.000 0.547 167 P HA 0.105 nan 4.420 nan 0.000 0.265 167 P C -0.694 176.720 177.300 0.191 0.000 1.187 167 P CA -0.155 63.040 63.100 0.159 0.000 0.766 167 P CB 0.411 32.185 31.700 0.124 0.000 0.820 168 A N 2.805 125.726 122.820 0.167 0.000 2.425 168 A HA 0.400 4.720 4.320 0.000 0.000 0.242 168 A C -0.205 177.516 177.584 0.229 0.000 1.077 168 A CA 0.023 52.184 52.037 0.206 0.000 0.781 168 A CB 0.119 19.212 19.000 0.155 0.000 1.020 168 A HN 0.387 nan 8.150 nan 0.000 0.494 169 V N 2.327 122.387 119.914 0.243 0.000 2.709 169 V HA 0.320 4.440 4.120 0.000 0.000 0.308 169 V C -0.486 175.691 176.094 0.139 0.000 1.062 169 V CA -0.655 61.759 62.300 0.190 0.000 0.901 169 V CB 1.682 33.570 31.823 0.108 0.000 1.003 169 V HN 0.858 nan 8.190 nan 0.000 0.425 170 L N 4.023 125.267 121.223 0.035 0.000 2.361 170 L HA 0.461 4.801 4.340 0.000 0.000 0.278 170 L C 0.027 176.811 176.870 -0.143 0.000 1.113 170 L CA 0.476 55.180 54.840 -0.226 0.000 0.849 170 L CB 0.876 42.782 42.059 -0.254 0.000 1.155 170 L HN 0.826 nan 8.230 nan 0.000 0.452 171 Q N 3.629 123.327 119.800 -0.171 0.000 2.798 171 Q HA 0.434 4.774 4.340 0.000 0.000 0.250 171 Q C -0.628 175.297 176.000 -0.124 0.000 1.006 171 Q CA -0.073 55.667 55.803 -0.106 0.000 0.759 171 Q CB 0.358 29.059 28.738 -0.062 0.000 1.201 171 Q HN 0.698 nan 8.270 nan 0.000 0.486 172 S N 3.881 119.504 115.700 -0.127 0.000 3.926 172 S HA -0.120 4.350 4.470 0.000 0.000 0.478 172 S C -0.259 174.235 174.600 -0.176 0.000 0.830 172 S CA 0.642 58.767 58.200 -0.124 0.000 1.318 172 S CB -1.349 61.797 63.200 -0.090 0.000 0.848 172 S HN 0.902 nan 8.310 nan 0.000 0.628 173 D N -1.729 118.537 120.400 -0.224 0.000 3.006 173 D HA -0.223 4.418 4.640 0.000 0.000 0.208 173 D C 0.085 176.149 176.300 -0.393 0.000 1.116 173 D CA 1.877 55.690 54.000 -0.312 0.000 0.998 173 D CB -0.818 39.806 40.800 -0.293 0.000 1.124 173 D HN 0.655 nan 8.370 nan 0.000 0.413 174 L N -0.229 120.798 121.223 -0.326 0.000 2.354 174 L HA 0.480 4.820 4.340 0.000 0.000 0.269 174 L C -0.167 176.469 176.870 -0.391 0.000 1.005 174 L CA -1.038 53.636 54.840 -0.276 0.000 0.819 174 L CB 1.420 43.391 42.059 -0.147 0.000 1.311 174 L HN -0.230 nan 8.230 nan 0.000 0.423 175 Y N 0.267 120.375 120.300 -0.319 0.000 2.376 175 Y HA 0.584 5.134 4.550 0.001 0.000 0.325 175 Y C 0.542 176.090 175.900 -0.586 0.000 1.199 175 Y CA -0.505 57.275 58.100 -0.535 0.000 1.206 175 Y CB 2.046 39.966 38.460 -0.899 0.000 1.229 175 Y HN 0.512 nan 8.280 nan 0.000 0.480 176 T N 1.501 116.032 114.554 -0.039 0.000 2.982 176 T HA 0.729 5.079 4.350 0.000 0.000 0.321 176 T C -1.354 173.480 174.700 0.223 0.000 1.229 176 T CA -0.860 61.321 62.100 0.136 0.000 1.044 176 T CB 1.320 70.245 68.868 0.094 0.000 1.184 176 T HN 0.621 nan 8.240 nan 0.000 0.477 177 L N -0.864 120.534 121.223 0.291 0.000 2.600 177 L HA 1.029 5.370 4.340 0.000 0.000 0.257 177 L C -0.625 176.367 176.870 0.204 0.000 1.048 177 L CA -0.914 54.075 54.840 0.247 0.000 0.869 177 L CB 1.477 43.710 42.059 0.290 0.000 1.482 177 L HN 1.077 nan 8.230 nan 0.000 0.408 178 S N -0.672 115.154 115.700 0.211 0.000 2.661 178 S HA 0.929 5.399 4.470 0.000 0.000 0.285 178 S C -0.786 174.035 174.600 0.368 0.000 1.138 178 S CA -0.233 58.087 58.200 0.200 0.000 0.855 178 S CB 1.411 64.654 63.200 0.072 0.000 1.136 178 S HN 1.297 nan 8.310 nan 0.000 0.484 179 S N 0.443 116.379 115.700 0.393 0.000 2.540 179 S HA 0.775 5.246 4.470 0.000 0.000 0.275 179 S C -0.982 173.966 174.600 0.580 0.000 1.123 179 S CA -0.313 58.211 58.200 0.539 0.000 0.907 179 S CB 1.309 64.802 63.200 0.489 0.000 1.081 179 S HN 1.532 nan 8.310 nan 0.000 0.476 180 S N 2.446 118.423 115.700 0.462 0.000 2.566 180 S HA 0.865 5.335 4.470 0.000 0.000 0.298 180 S C -1.046 173.432 174.600 -0.204 0.000 1.083 180 S CA -0.733 57.561 58.200 0.157 0.000 0.978 180 S CB 1.598 64.938 63.200 0.233 0.000 1.073 180 S HN 1.113 nan 8.310 nan 0.000 0.491 181 V N 1.745 121.308 119.914 -0.586 0.000 2.686 181 V HA 0.687 4.808 4.120 0.000 0.000 0.306 181 V C -0.978 174.830 176.094 -0.477 0.000 1.065 181 V CA -0.107 61.752 62.300 -0.734 0.000 0.894 181 V CB 2.190 33.165 31.823 -1.413 0.000 1.004 181 V HN 1.135 nan 8.190 nan 0.000 0.424 182 T N 6.313 120.673 114.554 -0.323 0.000 2.794 182 T HA 0.721 5.072 4.350 0.000 0.000 0.280 182 T C -0.490 174.106 174.700 -0.174 0.000 0.987 182 T CA -0.247 61.727 62.100 -0.210 0.000 0.993 182 T CB 1.303 70.092 68.868 -0.132 0.000 0.939 182 T HN 1.107 nan 8.240 nan 0.000 0.449 183 V N 1.351 121.188 119.914 -0.129 0.000 3.130 183 V HA 0.841 4.962 4.120 0.000 0.000 0.310 183 V C -2.910 173.176 176.094 -0.014 0.000 1.158 183 V CA -3.130 59.130 62.300 -0.067 0.000 1.029 183 V CB 2.072 33.866 31.823 -0.047 0.000 1.057 183 V HN 0.562 nan 8.190 nan 0.000 0.436 184 P HA 0.231 nan 4.420 nan 0.000 0.275 184 P C 0.696 178.030 177.300 0.056 0.000 1.227 184 P CA 0.172 63.286 63.100 0.023 0.000 0.781 184 P CB 1.494 33.205 31.700 0.017 0.000 0.906 185 S N 1.933 117.669 115.700 0.059 0.000 2.392 185 S HA -0.172 4.299 4.470 0.000 0.000 0.232 185 S C 2.011 176.656 174.600 0.075 0.000 1.041 185 S CA 1.945 60.196 58.200 0.084 0.000 1.026 185 S CB -0.890 62.347 63.200 0.061 0.000 0.845 185 S HN 0.574 nan 8.310 nan 0.000 0.465 186 S N 1.395 117.124 115.700 0.048 0.000 2.380 186 S HA -0.160 4.311 4.470 0.000 0.000 0.229 186 S C 2.111 176.737 174.600 0.043 0.000 1.043 186 S CA 1.843 60.063 58.200 0.034 0.000 1.038 186 S CB -0.861 62.354 63.200 0.024 0.000 0.872 186 S HN 0.735 nan 8.310 nan 0.000 0.456 187 T N -1.283 113.315 114.554 0.073 0.000 2.812 187 T HA -0.024 4.327 4.350 0.000 0.000 0.264 187 T C 0.263 175.056 174.700 0.156 0.000 1.042 187 T CA 0.649 62.808 62.100 0.099 0.000 1.140 187 T CB -0.087 68.844 68.868 0.105 0.000 0.870 187 T HN 0.548 nan 8.240 nan 0.000 0.445 188 W N 2.870 124.167 121.300 -0.006 0.000 2.819 188 W HA 0.442 5.102 4.660 0.000 0.000 0.337 188 W C -2.298 174.222 176.519 0.001 0.000 1.077 188 W CA -2.294 55.051 57.345 0.001 0.000 1.226 188 W CB 1.786 31.243 29.460 -0.005 0.000 1.419 188 W HN -0.192 nan 8.180 nan 0.000 0.502 189 P HA -0.010 nan 4.420 nan 0.000 0.249 189 P C 0.974 177.937 177.300 -0.563 0.000 1.229 189 P CA 0.673 62.996 63.100 -1.293 0.000 0.788 189 P CB 0.593 31.405 31.700 -1.480 0.000 1.072 190 S N 0.609 116.148 115.700 -0.268 0.000 2.389 190 S HA -0.192 4.278 4.470 0.000 0.000 0.229 190 S C 1.052 175.581 174.600 -0.119 0.000 1.048 190 S CA 1.412 59.524 58.200 -0.145 0.000 1.117 190 S CB -0.506 62.655 63.200 -0.064 0.000 1.020 190 S HN 0.449 nan 8.310 nan 0.000 0.430 191 E N 0.277 120.440 120.200 -0.063 0.000 2.359 191 E HA 0.364 4.714 4.350 0.000 0.000 0.255 191 E C -0.006 176.605 176.600 0.017 0.000 1.191 191 E CA -0.350 56.048 56.400 -0.003 0.000 0.952 191 E CB 0.538 30.270 29.700 0.053 0.000 1.152 191 E HN 0.396 nan 8.360 nan 0.000 0.496 192 T N -1.929 112.673 114.554 0.079 0.000 2.829 192 T HA 0.494 4.844 4.350 0.000 0.000 0.282 192 T C -0.402 174.440 174.700 0.236 0.000 0.990 192 T CA -0.822 61.364 62.100 0.143 0.000 1.028 192 T CB 0.814 69.742 68.868 0.101 0.000 0.951 192 T HN 0.111 nan 8.240 nan 0.000 0.460 193 V N 3.300 123.431 119.914 0.362 0.000 2.487 193 V HA 0.757 4.878 4.120 0.000 0.000 0.298 193 V C 0.291 176.579 176.094 0.324 0.000 1.028 193 V CA -0.658 61.850 62.300 0.346 0.000 0.860 193 V CB 1.623 33.651 31.823 0.342 0.000 0.991 193 V HN 1.210 nan 8.190 nan 0.000 0.427 194 T N 3.737 118.461 114.554 0.282 0.000 2.916 194 T HA 0.497 4.847 4.350 0.000 0.000 0.298 194 T C -0.434 174.292 174.700 0.044 0.000 1.031 194 T CA -0.529 61.669 62.100 0.164 0.000 0.993 194 T CB 1.155 70.074 68.868 0.084 0.000 1.045 194 T HN 1.075 nan 8.240 nan 0.000 0.454 195 c N 3.863 122.291 118.600 -0.285 0.000 2.358 195 c HA 0.802 5.373 4.570 0.000 0.000 0.342 195 c C -0.111 173.709 174.090 -0.451 0.000 1.234 195 c CA -0.882 54.955 56.329 -0.820 0.000 1.969 195 c CB -0.683 40.791 42.510 -1.726 0.000 2.346 195 c HN 0.954 nan 8.230 nan 0.000 0.525 196 N N 1.824 120.283 118.700 -0.402 0.000 2.444 196 N HA 0.574 5.315 4.740 0.000 0.000 0.262 196 N C -1.030 174.335 175.510 -0.241 0.000 0.974 196 N CA -0.473 52.433 53.050 -0.240 0.000 0.933 196 N CB 1.790 40.185 38.487 -0.153 0.000 1.137 196 N HN 0.644 nan 8.380 nan 0.000 0.498 197 V N 1.206 120.998 119.914 -0.204 0.000 2.435 197 V HA 0.832 4.953 4.120 0.000 0.000 0.290 197 V C -0.188 175.824 176.094 -0.136 0.000 1.030 197 V CA -0.738 61.450 62.300 -0.186 0.000 0.881 197 V CB 1.283 32.987 31.823 -0.198 0.000 0.983 197 V HN 0.780 nan 8.190 nan 0.000 0.445 198 A N 3.098 125.845 122.820 -0.122 0.000 2.359 198 A HA 0.661 4.981 4.320 0.000 0.000 0.303 198 A C -0.808 176.744 177.584 -0.053 0.000 1.066 198 A CA -0.480 51.509 52.037 -0.080 0.000 0.730 198 A CB 0.972 19.927 19.000 -0.076 0.000 1.211 198 A HN 0.973 nan 8.150 nan 0.000 0.439 199 H N 4.650 123.632 119.070 -0.147 0.000 2.675 199 H HA 0.275 4.832 4.556 0.001 0.000 0.258 199 H C -2.307 172.968 175.328 -0.088 0.000 1.271 199 H CA -1.831 54.128 56.048 -0.148 0.000 1.462 199 H CB 1.524 31.191 29.762 -0.158 0.000 1.467 199 H HN 0.360 nan 8.280 nan 0.000 0.501 200 P HA -0.220 nan 4.420 nan 0.000 0.215 200 P C 1.519 178.647 177.300 -0.287 0.000 1.163 200 P CA 2.343 65.313 63.100 -0.217 0.000 0.894 200 P CB 0.159 31.756 31.700 -0.173 0.000 0.791 201 A N -0.216 122.313 122.820 -0.486 0.000 1.971 201 A HA -0.250 4.071 4.320 0.000 0.000 0.222 201 A C 2.099 179.552 177.584 -0.219 0.000 1.182 201 A CA 2.718 54.526 52.037 -0.382 0.000 0.649 201 A CB -1.530 17.184 19.000 -0.476 0.000 0.818 201 A HN 0.397 nan 8.150 nan 0.000 0.458 202 S N -2.817 112.759 115.700 -0.206 0.000 2.568 202 S HA 0.355 4.826 4.470 0.000 0.000 0.232 202 S C 0.630 175.238 174.600 0.013 0.000 0.975 202 S CA 0.788 59.010 58.200 0.036 0.000 0.949 202 S CB -0.082 63.277 63.200 0.265 0.000 0.829 202 S HN 0.797 nan 8.310 nan 0.000 0.479 203 S N 0.703 116.374 115.700 -0.048 0.000 3.225 203 S HA -0.172 4.298 4.470 0.000 0.000 0.308 203 S C 0.504 175.097 174.600 -0.012 0.000 1.270 203 S CA 1.339 59.518 58.200 -0.035 0.000 1.011 203 S CB -2.380 60.806 63.200 -0.024 0.000 1.138 203 S HN 0.803 nan 8.310 nan 0.000 0.661 204 T N 2.504 117.069 114.554 0.019 0.000 2.930 204 T HA 0.359 4.709 4.350 0.000 0.000 0.306 204 T C 0.226 174.920 174.700 -0.011 0.000 1.045 204 T CA 0.275 62.388 62.100 0.021 0.000 1.134 204 T CB 0.516 69.420 68.868 0.061 0.000 0.961 204 T HN 0.255 nan 8.240 nan 0.000 0.545 205 K N 1.878 122.261 120.400 -0.028 0.000 2.651 205 K HA 0.495 4.815 4.320 0.000 0.000 0.259 205 K C -1.265 175.304 176.600 -0.052 0.000 1.017 205 K CA -0.653 55.606 56.287 -0.045 0.000 0.897 205 K CB 1.789 34.265 32.500 -0.040 0.000 1.262 205 K HN 0.483 nan 8.250 nan 0.000 0.460 206 V N -1.174 118.696 119.914 -0.073 0.000 3.007 206 V HA 0.655 4.775 4.120 0.000 0.000 0.311 206 V C -1.410 174.630 176.094 -0.090 0.000 1.120 206 V CA -0.709 61.547 62.300 -0.074 0.000 0.980 206 V CB 2.446 34.219 31.823 -0.084 0.000 1.033 206 V HN 0.598 nan 8.190 nan 0.000 0.429 207 D N 2.320 122.678 120.400 -0.070 0.000 2.549 207 D HA 0.494 5.135 4.640 0.000 0.000 0.251 207 D C -1.115 175.154 176.300 -0.052 0.000 1.153 207 D CA -0.430 53.527 54.000 -0.072 0.000 0.861 207 D CB 2.474 43.248 40.800 -0.043 0.000 1.207 207 D HN 0.504 nan 8.370 nan 0.000 0.543 208 K N 1.668 122.028 120.400 -0.067 0.000 2.307 208 K HA 0.275 4.595 4.320 0.000 0.000 0.263 208 K C -0.298 176.318 176.600 0.026 0.000 0.973 208 K CA -0.535 55.739 56.287 -0.022 0.000 0.846 208 K CB 1.444 33.921 32.500 -0.039 0.000 1.100 208 K HN 0.089 nan 8.250 nan 0.000 0.438 209 K N 3.360 123.803 120.400 0.072 0.000 2.218 209 K HA 0.307 4.628 4.320 0.000 0.000 0.276 209 K C -0.200 176.511 176.600 0.186 0.000 1.022 209 K CA -0.679 55.687 56.287 0.133 0.000 0.946 209 K CB 0.769 33.342 32.500 0.121 0.000 1.000 209 K HN 0.445 nan 8.250 nan 0.000 0.468 210 I N 4.741 125.475 120.570 0.274 0.000 2.269 210 I HA 0.115 4.285 4.170 0.000 0.000 0.293 210 I C -0.052 176.371 176.117 0.510 0.000 1.106 210 I CA -0.386 61.104 61.300 0.317 0.000 1.248 210 I CB 0.268 38.391 38.000 0.204 0.000 1.444 210 I HN 0.155 nan 8.210 nan 0.000 0.497 211 V N 8.870 129.005 119.914 0.368 0.000 2.483 211 V HA 0.422 4.542 4.120 0.000 0.000 0.295 211 V C -1.726 174.578 176.094 0.350 0.000 1.035 211 V CA -1.434 61.059 62.300 0.321 0.000 0.896 211 V CB 1.725 33.649 31.823 0.167 0.000 0.986 211 V HN 0.567 nan 8.190 nan 0.000 0.447 212 P HA 0.254 nan 4.420 nan 0.000 0.270 212 P C -0.801 176.591 177.300 0.153 0.000 1.223 212 P CA -0.427 62.842 63.100 0.282 0.000 0.785 212 P CB 0.857 32.605 31.700 0.080 0.000 0.923 213 R N 1.238 121.820 120.500 0.135 0.000 2.428 213 R HA 0.393 4.733 4.340 0.000 0.000 0.294 213 R C -0.006 176.329 176.300 0.057 0.000 1.000 213 R CA -0.519 55.633 56.100 0.085 0.000 0.960 213 R CB 0.507 30.854 30.300 0.078 0.000 1.076 213 R HN 0.543 nan 8.270 nan 0.000 0.475 214 D N 0.000 120.424 120.400 0.041 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 54.016 54.000 0.026 0.000 0.868 214 D CB 0.000 40.816 40.800 0.026 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683