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 3b5m_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLILESLVTT LDEQGRINLA PLGPIVLPPQ SPGGLPQFLL RPYEGSTTCD DATA SEQUENCE NLLASGNAVI HVIDDALLIA KTAIGKVDAS DLVVPIPGLE DTHVRLKRCH DATA SEQUENCE RWFAVRVTQR AGTPPRHELT ARCLASGLVD PFFGFNRAKH AVIEAAVAAT DATA SEQUENCE RLHLLPPEEI EEELERARIA IEKTGGEPER EALQLIRRHV RESSI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.596 174.600 -0.007 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 0 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 1 L N 1.497 122.716 121.223 -0.007 0.000 2.417 1 L HA 0.464 4.804 4.340 0.000 0.000 0.268 1 L C -0.503 176.382 176.870 0.025 0.000 1.158 1 L CA -0.253 54.593 54.840 0.009 0.000 0.819 1 L CB 0.190 42.255 42.059 0.009 0.000 1.112 1 L HN 0.520 nan 8.230 nan 0.000 0.458 2 I N 3.042 123.634 120.570 0.037 0.000 2.353 2 I HA 0.184 4.354 4.170 0.000 0.000 0.293 2 I C -0.329 175.831 176.117 0.071 0.000 0.992 2 I CA -0.606 60.728 61.300 0.057 0.000 1.268 2 I CB 1.780 39.811 38.000 0.051 0.000 1.387 2 I HN 0.334 nan 8.210 nan 0.000 0.478 3 L N 7.023 128.306 121.223 0.100 0.000 2.276 3 L HA 0.329 4.669 4.340 0.000 0.000 0.286 3 L C -0.054 176.884 176.870 0.113 0.000 1.061 3 L CA -0.039 54.872 54.840 0.119 0.000 0.807 3 L CB 0.692 42.850 42.059 0.165 0.000 1.177 3 L HN 0.405 nan 8.230 nan 0.000 0.429 4 E N 4.097 124.366 120.200 0.115 0.000 2.003 4 E HA 0.227 4.577 4.350 0.000 0.000 0.279 4 E C -0.294 176.390 176.600 0.141 0.000 1.132 4 E CA 0.016 56.483 56.400 0.112 0.000 0.888 4 E CB 0.456 30.219 29.700 0.105 0.000 1.056 4 E HN 0.680 nan 8.360 nan 0.000 0.399 5 S N 2.802 118.578 115.700 0.127 0.000 2.726 5 S HA 0.684 5.154 4.470 0.000 0.000 0.308 5 S C -0.127 174.551 174.600 0.129 0.000 1.115 5 S CA -0.904 57.388 58.200 0.153 0.000 0.965 5 S CB 1.229 64.511 63.200 0.136 0.000 1.145 5 S HN 0.353 nan 8.310 nan 0.000 0.532 6 L N 1.383 122.701 121.223 0.159 0.000 2.329 6 L HA 0.692 5.032 4.340 0.000 0.000 0.279 6 L C -1.162 175.839 176.870 0.217 0.000 1.014 6 L CA -0.952 53.959 54.840 0.118 0.000 0.814 6 L CB 1.974 44.051 42.059 0.029 0.000 1.257 6 L HN 0.507 nan 8.230 nan 0.000 0.424 7 V N 1.196 121.198 119.914 0.147 0.000 2.487 7 V HA 0.435 4.555 4.120 0.000 0.000 0.298 7 V C 0.070 176.239 176.094 0.127 0.000 1.028 7 V CA -0.573 61.825 62.300 0.163 0.000 0.860 7 V CB 2.248 34.116 31.823 0.074 0.000 0.991 7 V HN 0.855 nan 8.190 nan 0.000 0.427 8 T N 1.097 115.758 114.554 0.179 0.000 2.875 8 T HA 0.807 5.157 4.350 0.000 0.000 0.284 8 T C -0.127 174.601 174.700 0.048 0.000 0.995 8 T CA -0.461 61.700 62.100 0.102 0.000 1.060 8 T CB 1.622 70.571 68.868 0.134 0.000 0.967 8 T HN 0.850 nan 8.240 nan 0.000 0.476 9 T N 0.298 114.857 114.554 0.007 0.000 2.841 9 T HA 0.709 5.059 4.350 0.000 0.000 0.296 9 T C -0.919 173.758 174.700 -0.038 0.000 1.166 9 T CA -1.136 60.946 62.100 -0.031 0.000 1.007 9 T CB 1.230 70.081 68.868 -0.028 0.000 1.253 9 T HN 0.646 nan 8.240 nan 0.000 0.511 10 L N 1.852 123.039 121.223 -0.060 0.000 2.362 10 L HA 0.566 4.906 4.340 0.000 0.000 0.271 10 L C -0.194 176.649 176.870 -0.044 0.000 1.002 10 L CA -1.138 53.672 54.840 -0.051 0.000 0.818 10 L CB 1.945 43.966 42.059 -0.063 0.000 1.298 10 L HN 0.920 nan 8.230 nan 0.000 0.420 11 D N 0.742 121.124 120.400 -0.032 0.000 2.478 11 D HA 0.048 4.688 4.640 0.000 0.000 0.274 11 D C 0.645 176.929 176.300 -0.026 0.000 1.234 11 D CA -0.326 53.658 54.000 -0.027 0.000 1.069 11 D CB 0.650 41.438 40.800 -0.019 0.000 1.113 11 D HN 0.409 nan 8.370 nan 0.000 0.571 12 E N -1.044 119.144 120.200 -0.021 0.000 2.268 12 E HA -0.147 4.203 4.350 0.000 0.000 0.195 12 E C 1.312 177.903 176.600 -0.016 0.000 0.995 12 E CA 0.941 57.330 56.400 -0.018 0.000 0.836 12 E CB -0.072 29.619 29.700 -0.015 0.000 0.763 12 E HN 0.451 nan 8.360 nan 0.000 0.491 13 Q N -0.873 118.918 119.800 -0.015 0.000 2.280 13 Q HA 0.203 4.543 4.340 0.000 0.000 0.201 13 Q C 0.943 176.935 176.000 -0.014 0.000 0.890 13 Q CA 0.566 56.361 55.803 -0.013 0.000 0.947 13 Q CB 1.002 29.734 28.738 -0.011 0.000 1.081 13 Q HN 0.358 nan 8.270 nan 0.000 0.502 14 G N 0.680 109.468 108.800 -0.018 0.000 2.179 14 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 14 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 14 G C -0.047 174.840 174.900 -0.020 0.000 0.977 14 G CA -0.224 44.864 45.100 -0.020 0.000 0.641 14 G HN 0.266 nan 8.290 nan 0.000 0.533 15 R N -0.085 120.404 120.500 -0.019 0.000 2.489 15 R HA 0.424 4.764 4.340 0.000 0.000 0.287 15 R C 0.564 176.852 176.300 -0.020 0.000 1.053 15 R CA -0.038 56.052 56.100 -0.017 0.000 1.036 15 R CB 0.548 30.840 30.300 -0.014 0.000 0.966 15 R HN 0.351 nan 8.270 nan 0.000 0.432 16 I N 2.503 123.062 120.570 -0.019 0.000 2.395 16 I HA 0.066 4.236 4.170 0.000 0.000 0.289 16 I C 0.260 176.367 176.117 -0.017 0.000 1.023 16 I CA -0.163 61.125 61.300 -0.020 0.000 1.350 16 I CB 0.989 38.976 38.000 -0.021 0.000 1.409 16 I HN 0.528 nan 8.210 nan 0.000 0.507 17 N N 5.636 124.328 118.700 -0.014 0.000 2.314 17 N HA 0.636 5.376 4.740 0.000 0.000 0.304 17 N C -1.607 173.899 175.510 -0.007 0.000 1.073 17 N CA -0.596 52.448 53.050 -0.010 0.000 0.822 17 N CB 1.595 40.079 38.487 -0.006 0.000 1.280 17 N HN 0.420 nan 8.380 nan 0.000 0.489 18 L N 2.787 124.003 121.223 -0.013 0.000 2.376 18 L HA 0.936 5.276 4.340 0.000 0.000 0.275 18 L C -1.338 175.526 176.870 -0.011 0.000 0.987 18 L CA -0.331 54.499 54.840 -0.017 0.000 0.828 18 L CB 1.123 43.156 42.059 -0.043 0.000 1.249 18 L HN 0.696 nan 8.230 nan 0.000 0.409 19 A N 5.093 127.915 122.820 0.004 0.000 2.609 19 A HA 0.933 5.253 4.320 0.000 0.000 0.291 19 A C -3.056 174.540 177.584 0.019 0.000 1.096 19 A CA -1.389 50.651 52.037 0.005 0.000 0.684 19 A CB 1.454 20.460 19.000 0.010 0.000 1.282 19 A HN 0.480 nan 8.150 nan 0.000 0.412 20 P HA 0.526 nan 4.420 nan 0.000 0.271 20 P C -1.006 176.317 177.300 0.039 0.000 1.218 20 P CA -0.014 63.104 63.100 0.029 0.000 0.780 20 P CB 0.682 32.390 31.700 0.014 0.000 0.901 21 L N 1.681 122.935 121.223 0.052 0.000 2.466 21 L HA 0.707 5.047 4.340 0.000 0.000 0.258 21 L C -0.247 176.660 176.870 0.061 0.000 0.973 21 L CA -0.225 54.647 54.840 0.053 0.000 0.826 21 L CB 2.070 44.156 42.059 0.045 0.000 1.372 21 L HN 0.471 nan 8.230 nan 0.000 0.409 22 G N 3.533 112.371 108.800 0.063 0.000 4.373 22 G HA2 0.500 4.460 3.960 0.000 0.000 0.337 22 G HA3 0.500 4.460 3.960 0.000 0.000 0.337 22 G C -2.771 172.176 174.900 0.079 0.000 1.442 22 G CA -0.962 44.180 45.100 0.071 0.000 1.150 22 G HN 0.412 nan 8.290 nan 0.000 0.517 23 P HA 0.258 nan 4.420 nan 0.000 0.275 23 P C 0.176 177.565 177.300 0.149 0.000 1.228 23 P CA -0.288 62.885 63.100 0.122 0.000 0.786 23 P CB 1.896 33.666 31.700 0.115 0.000 0.927 24 I N 1.923 122.570 120.570 0.129 0.000 2.471 24 I HA 0.061 4.231 4.170 0.000 0.000 0.286 24 I C 0.434 176.596 176.117 0.076 0.000 1.079 24 I CA -0.528 60.822 61.300 0.083 0.000 1.398 24 I CB 0.749 38.776 38.000 0.045 0.000 1.403 24 I HN 0.029 nan 8.210 nan 0.000 0.530 25 V N 8.052 127.968 119.914 0.004 0.000 2.368 25 V HA 0.227 4.347 4.120 0.000 0.000 0.266 25 V C 0.238 176.199 176.094 -0.220 0.000 1.045 25 V CA -0.445 61.747 62.300 -0.180 0.000 0.899 25 V CB 0.567 32.313 31.823 -0.127 0.000 1.006 25 V HN 0.445 nan 8.190 nan 0.000 0.470 26 L N 8.175 129.208 121.223 -0.316 0.000 2.265 26 L HA 0.412 4.752 4.340 0.000 0.000 0.288 26 L C -2.262 174.460 176.870 -0.247 0.000 1.058 26 L CA -1.739 52.968 54.840 -0.222 0.000 0.809 26 L CB 1.253 43.200 42.059 -0.186 0.000 1.179 26 L HN 0.388 nan 8.230 nan 0.000 0.429 27 P HA 0.121 nan 4.420 nan 0.000 0.269 27 P C -2.377 174.842 177.300 -0.136 0.000 1.215 27 P CA -0.944 62.068 63.100 -0.147 0.000 0.780 27 P CB -0.166 31.477 31.700 -0.095 0.000 0.898 28 P HA 0.076 nan 4.420 nan 0.000 0.274 28 P C 0.541 177.800 177.300 -0.068 0.000 1.246 28 P CA -0.090 62.953 63.100 -0.096 0.000 0.795 28 P CB 0.747 32.399 31.700 -0.080 0.000 1.006 29 Q N -0.302 119.465 119.800 -0.056 0.000 2.124 29 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 29 Q C 0.362 176.341 176.000 -0.036 0.000 0.977 29 Q CA 1.404 57.182 55.803 -0.042 0.000 0.850 29 Q CB -0.276 28.441 28.738 -0.034 0.000 0.901 29 Q HN 0.430 nan 8.270 nan 0.000 0.429 30 S N 1.341 117.020 115.700 -0.035 0.000 2.482 30 S HA 0.429 4.899 4.470 0.000 0.000 0.303 30 S C -2.524 172.057 174.600 -0.031 0.000 1.091 30 S CA -1.269 56.914 58.200 -0.029 0.000 1.057 30 S CB 1.921 65.106 63.200 -0.024 0.000 1.031 30 S HN -0.049 nan 8.310 nan 0.000 0.485 31 P HA 0.193 nan 4.420 nan 0.000 0.261 31 P C 1.013 178.299 177.300 -0.023 0.000 1.183 31 P CA 1.153 64.238 63.100 -0.025 0.000 0.761 31 P CB 0.105 31.793 31.700 -0.021 0.000 0.785 32 G N 1.987 110.774 108.800 -0.022 0.000 2.213 32 G HA2 -0.155 3.805 3.960 0.000 0.000 0.236 32 G HA3 -0.155 3.805 3.960 0.000 0.000 0.236 32 G C 0.635 175.523 174.900 -0.020 0.000 0.991 32 G CA -0.210 44.879 45.100 -0.018 0.000 0.629 32 G HN 0.890 nan 8.290 nan 0.000 0.517 33 G N -0.282 108.502 108.800 -0.026 0.000 2.634 33 G HA2 0.555 4.515 3.960 0.000 0.000 0.255 33 G HA3 0.555 4.515 3.960 0.000 0.000 0.255 33 G C 0.373 175.256 174.900 -0.029 0.000 1.205 33 G CA -0.508 44.575 45.100 -0.029 0.000 0.884 33 G HN 0.664 nan 8.290 nan 0.000 0.549 34 L N 2.160 123.369 121.223 -0.023 0.000 2.397 34 L HA 0.260 4.600 4.340 0.000 0.000 0.271 34 L C -1.407 175.391 176.870 -0.120 0.000 1.148 34 L CA -1.482 53.350 54.840 -0.013 0.000 0.825 34 L CB 1.357 43.439 42.059 0.038 0.000 1.117 34 L HN 0.388 nan 8.230 nan 0.000 0.456 35 P HA 0.182 nan 4.420 nan 0.000 0.277 35 P C -1.273 175.694 177.300 -0.554 0.000 1.271 35 P CA -0.586 62.237 63.100 -0.461 0.000 0.795 35 P CB 0.929 32.187 31.700 -0.735 0.000 1.101 36 Q N -0.689 118.779 119.800 -0.553 0.000 2.240 36 Q HA 0.602 4.942 4.340 0.000 0.000 0.260 36 Q C -0.970 174.584 176.000 -0.744 0.000 1.018 36 Q CA -0.517 55.010 55.803 -0.460 0.000 0.898 36 Q CB 1.234 29.861 28.738 -0.186 0.000 1.301 36 Q HN 0.362 nan 8.270 nan 0.000 0.469 37 F N 0.405 120.300 119.950 -0.092 0.000 2.576 37 F HA 0.431 4.957 4.527 -0.000 0.000 0.313 37 F C -0.822 174.956 175.800 -0.037 0.000 1.078 37 F CA -0.928 57.024 58.000 -0.080 0.000 0.921 37 F CB 1.272 40.220 39.000 -0.088 0.000 1.232 37 F HN 0.240 nan 8.300 nan 0.000 0.459 38 L N 4.001 125.318 121.223 0.157 0.000 2.280 38 L HA 0.573 4.913 4.340 0.000 0.000 0.287 38 L C -1.091 175.850 176.870 0.118 0.000 1.023 38 L CA -0.374 54.531 54.840 0.108 0.000 0.819 38 L CB 0.854 42.950 42.059 0.061 0.000 1.212 38 L HN 0.444 nan 8.230 nan 0.000 0.420 39 L N 5.634 126.919 121.223 0.103 0.000 2.295 39 L HA 0.572 4.912 4.340 0.000 0.000 0.285 39 L C 0.196 177.117 176.870 0.086 0.000 1.035 39 L CA -0.554 54.337 54.840 0.085 0.000 0.806 39 L CB 1.063 43.160 42.059 0.064 0.000 1.214 39 L HN 0.537 nan 8.230 nan 0.000 0.426 40 R N 3.141 123.695 120.500 0.090 0.000 2.748 40 R HA 0.299 4.639 4.340 0.000 0.000 0.283 40 R C -2.383 173.990 176.300 0.122 0.000 1.507 40 R CA -1.439 54.723 56.100 0.103 0.000 1.666 40 R CB 0.564 30.918 30.300 0.090 0.000 1.237 40 R HN 0.433 nan 8.270 nan 0.000 0.633 41 P HA -0.063 nan 4.420 nan 0.000 0.274 41 P C -0.972 176.444 177.300 0.192 0.000 1.246 41 P CA -0.334 62.847 63.100 0.136 0.000 0.795 41 P CB 0.728 32.478 31.700 0.083 0.000 1.006 42 Y N 0.809 121.150 120.300 0.068 0.000 2.365 42 Y HA 0.185 4.735 4.550 0.000 0.000 0.340 42 Y C 0.849 176.800 175.900 0.085 0.000 1.016 42 Y CA -0.707 57.437 58.100 0.074 0.000 1.196 42 Y CB 0.332 38.827 38.460 0.058 0.000 1.167 42 Y HN 0.364 nan 8.280 nan 0.000 0.509 43 E N 4.666 124.712 120.200 -0.257 0.000 2.652 43 E HA 0.242 4.592 4.350 0.000 0.000 0.255 43 E C 1.127 177.607 176.600 -0.201 0.000 0.952 43 E CA 1.575 57.882 56.400 -0.155 0.000 0.947 43 E CB -0.144 29.460 29.700 -0.160 0.000 0.912 43 E HN 0.935 nan 8.360 nan 0.000 0.489 44 G N 3.091 111.866 108.800 -0.041 0.000 2.217 44 G HA2 -0.316 3.644 3.960 0.000 0.000 0.246 44 G HA3 -0.316 3.644 3.960 0.000 0.000 0.246 44 G C 0.308 175.248 174.900 0.066 0.000 0.990 44 G CA 0.413 45.513 45.100 0.000 0.000 0.627 44 G HN 1.201 nan 8.290 nan 0.000 0.522 45 S N 0.077 115.852 115.700 0.125 0.000 2.593 45 S HA 0.520 4.990 4.470 0.000 0.000 0.269 45 S C 1.498 176.137 174.600 0.066 0.000 1.334 45 S CA 0.998 59.283 58.200 0.141 0.000 1.015 45 S CB 1.369 64.690 63.200 0.202 0.000 0.912 45 S HN 0.515 nan 8.310 nan 0.000 0.541 46 T N 2.365 116.949 114.554 0.050 0.000 2.720 46 T HA -0.117 4.233 4.350 0.000 0.000 0.268 46 T C 1.913 176.623 174.700 0.015 0.000 1.037 46 T CA 2.108 64.222 62.100 0.023 0.000 1.144 46 T CB -0.990 67.888 68.868 0.016 0.000 0.864 46 T HN 0.808 nan 8.240 nan 0.000 0.444 47 T N 1.046 115.616 114.554 0.027 0.000 2.684 47 T HA -0.177 4.173 4.350 0.000 0.000 0.267 47 T C 2.272 176.975 174.700 0.006 0.000 1.036 47 T CA 1.349 63.461 62.100 0.019 0.000 1.148 47 T CB -0.873 68.016 68.868 0.036 0.000 0.863 47 T HN 0.506 nan 8.240 nan 0.000 0.436 48 C N 1.643 120.954 119.300 0.018 0.000 2.432 48 C HA -0.121 4.339 4.460 0.000 0.000 0.277 48 C C 2.449 177.399 174.990 -0.067 0.000 1.249 48 C CA 1.030 60.033 59.018 -0.024 0.000 1.725 48 C CB -1.281 26.461 27.740 0.003 0.000 2.028 48 C HN 0.506 nan 8.230 nan 0.000 0.477 49 D N 0.846 121.223 120.400 -0.038 0.000 2.116 49 D HA -0.116 4.524 4.640 0.000 0.000 0.193 49 D C 1.854 178.126 176.300 -0.047 0.000 0.998 49 D CA 1.441 55.415 54.000 -0.043 0.000 0.836 49 D CB -0.628 40.161 40.800 -0.019 0.000 0.951 49 D HN 0.547 nan 8.370 nan 0.000 0.449 50 N N 0.182 118.861 118.700 -0.037 0.000 2.216 50 N HA -0.040 4.700 4.740 0.000 0.000 0.183 50 N C 2.089 177.569 175.510 -0.051 0.000 1.017 50 N CA 0.260 53.285 53.050 -0.040 0.000 0.861 50 N CB -0.399 38.067 38.487 -0.035 0.000 0.986 50 N HN 0.227 nan 8.380 nan 0.000 0.428 51 L N 0.530 121.721 121.223 -0.052 0.000 2.046 51 L HA -0.094 4.246 4.340 0.000 0.000 0.208 51 L C 2.120 178.949 176.870 -0.068 0.000 1.077 51 L CA 0.882 55.690 54.840 -0.054 0.000 0.747 51 L CB -0.349 41.681 42.059 -0.048 0.000 0.896 51 L HN 0.130 nan 8.230 nan 0.000 0.432 52 L N -0.930 120.232 121.223 -0.101 0.000 2.093 52 L HA -0.153 4.187 4.340 0.000 0.000 0.208 52 L C 2.758 179.589 176.870 -0.065 0.000 1.085 52 L CA 0.996 55.769 54.840 -0.111 0.000 0.755 52 L CB -0.620 41.334 42.059 -0.174 0.000 0.904 52 L HN 0.234 nan 8.230 nan 0.000 0.435 53 A N -0.275 122.512 122.820 -0.055 0.000 1.898 53 A HA -0.146 4.174 4.320 0.000 0.000 0.214 53 A C 2.466 180.031 177.584 -0.033 0.000 1.183 53 A CA 1.767 53.781 52.037 -0.038 0.000 0.622 53 A CB -0.382 18.597 19.000 -0.035 0.000 0.824 53 A HN 0.469 nan 8.150 nan 0.000 0.444 54 S N -2.849 112.827 115.700 -0.040 0.000 2.499 54 S HA 0.392 4.862 4.470 0.000 0.000 0.225 54 S C 1.565 176.146 174.600 -0.031 0.000 1.050 54 S CA 1.250 59.425 58.200 -0.041 0.000 0.928 54 S CB -0.063 63.097 63.200 -0.067 0.000 0.803 54 S HN 1.908 nan 8.310 nan 0.000 0.506 55 G N 1.681 110.464 108.800 -0.029 0.000 2.162 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 55 G C -0.235 174.666 174.900 0.002 0.000 0.976 55 G CA 0.258 45.354 45.100 -0.007 0.000 0.655 55 G HN 0.577 nan 8.290 nan 0.000 0.533 56 N N 0.431 119.099 118.700 -0.054 0.000 2.319 56 N HA 0.843 5.583 4.740 0.000 0.000 0.305 56 N C 0.007 175.442 175.510 -0.125 0.000 1.103 56 N CA 0.503 53.479 53.050 -0.123 0.000 0.815 56 N CB 2.100 40.333 38.487 -0.424 0.000 1.288 56 N HN 1.048 nan 8.380 nan 0.000 0.493 57 A N 0.309 123.107 122.820 -0.036 0.000 2.586 57 A HA 0.663 4.983 4.320 0.000 0.000 0.290 57 A C -1.646 176.025 177.584 0.144 0.000 1.086 57 A CA -0.538 51.502 52.037 0.006 0.000 0.665 57 A CB 1.029 20.032 19.000 0.006 0.000 1.279 57 A HN 0.272 nan 8.150 nan 0.000 0.423 58 V N 1.256 121.234 119.914 0.108 0.000 2.483 58 V HA 0.450 4.570 4.120 0.000 0.000 0.297 58 V C -0.562 175.499 176.094 -0.054 0.000 1.027 58 V CA -0.157 62.179 62.300 0.059 0.000 0.855 58 V CB 1.331 33.172 31.823 0.030 0.000 0.995 58 V HN 0.669 nan 8.190 nan 0.000 0.424 59 I N 4.605 125.108 120.570 -0.110 0.000 2.353 59 I HA 0.470 4.640 4.170 0.000 0.000 0.293 59 I C -0.513 175.585 176.117 -0.031 0.000 0.992 59 I CA -0.357 60.899 61.300 -0.073 0.000 1.268 59 I CB 1.075 38.873 38.000 -0.337 0.000 1.387 59 I HN 0.657 nan 8.210 nan 0.000 0.478 60 H N 4.097 123.270 119.070 0.172 0.000 2.529 60 H HA 0.411 4.967 4.556 -0.000 0.000 0.348 60 H C -0.756 174.711 175.328 0.231 0.000 1.079 60 H CA -0.694 55.479 56.048 0.209 0.000 1.198 60 H CB 1.790 31.647 29.762 0.160 0.000 1.521 60 H HN 0.195 nan 8.280 nan 0.000 0.514 61 V N 5.489 125.630 119.914 0.378 0.000 2.408 61 V HA 0.169 4.289 4.120 0.000 0.000 0.267 61 V C 0.197 176.559 176.094 0.447 0.000 1.047 61 V CA -0.255 62.290 62.300 0.407 0.000 0.937 61 V CB -0.004 32.072 31.823 0.420 0.000 0.999 61 V HN 0.584 nan 8.190 nan 0.000 0.472 62 I N 2.710 123.532 120.570 0.421 0.000 2.828 62 I HA 0.613 4.783 4.170 0.000 0.000 0.302 62 I C -0.029 176.203 176.117 0.193 0.000 1.101 62 I CA -1.067 60.397 61.300 0.273 0.000 1.031 62 I CB 2.326 40.413 38.000 0.145 0.000 1.231 62 I HN 0.587 nan 8.210 nan 0.000 0.427 63 D N 1.021 121.298 120.400 -0.204 0.000 2.368 63 D HA 0.088 4.728 4.640 0.000 0.000 0.218 63 D C -0.043 176.145 176.300 -0.186 0.000 1.112 63 D CA 0.012 53.731 54.000 -0.469 0.000 0.834 63 D CB -0.092 40.029 40.800 -1.132 0.000 0.953 63 D HN 0.484 nan 8.370 nan 0.000 0.505 64 D N 0.746 121.099 120.400 -0.078 0.000 2.524 64 D HA 0.344 4.984 4.640 0.000 0.000 0.222 64 D C 1.137 177.422 176.300 -0.024 0.000 1.142 64 D CA -0.305 53.658 54.000 -0.062 0.000 0.973 64 D CB 0.882 41.654 40.800 -0.046 0.000 1.025 64 D HN 0.113 nan 8.370 nan 0.000 0.519 65 A N 3.441 126.245 122.820 -0.027 0.000 1.969 65 A HA -0.155 4.165 4.320 0.000 0.000 0.218 65 A C 1.924 179.498 177.584 -0.016 0.000 1.169 65 A CA 0.646 52.683 52.037 0.001 0.000 0.635 65 A CB -0.281 18.724 19.000 0.008 0.000 0.810 65 A HN 0.551 nan 8.150 nan 0.000 0.445 66 L N -0.805 120.396 121.223 -0.037 0.000 2.017 66 L HA -0.121 4.219 4.340 0.000 0.000 0.208 66 L C 2.173 179.022 176.870 -0.034 0.000 1.073 66 L CA 2.012 56.830 54.840 -0.038 0.000 0.745 66 L CB -0.568 41.462 42.059 -0.048 0.000 0.894 66 L HN 0.320 nan 8.230 nan 0.000 0.432 67 L N -0.689 120.514 121.223 -0.034 0.000 2.109 67 L HA -0.106 4.234 4.340 0.000 0.000 0.207 67 L C 2.339 179.193 176.870 -0.027 0.000 1.086 67 L CA 1.576 56.395 54.840 -0.034 0.000 0.760 67 L CB -0.495 41.541 42.059 -0.040 0.000 0.910 67 L HN 0.300 nan 8.230 nan 0.000 0.437 68 I N -0.511 120.052 120.570 -0.012 0.000 2.127 68 I HA -0.363 3.807 4.170 0.000 0.000 0.241 68 I C 2.581 178.686 176.117 -0.020 0.000 1.075 68 I CA 1.372 62.670 61.300 -0.003 0.000 1.334 68 I CB -0.674 37.340 38.000 0.023 0.000 1.040 68 I HN 0.351 nan 8.210 nan 0.000 0.405 69 A N 0.780 123.586 122.820 -0.024 0.000 1.883 69 A HA -0.251 4.069 4.320 0.000 0.000 0.217 69 A C 2.318 179.865 177.584 -0.062 0.000 1.186 69 A CA 1.853 53.866 52.037 -0.040 0.000 0.624 69 A CB -0.527 18.454 19.000 -0.031 0.000 0.822 69 A HN 0.343 nan 8.150 nan 0.000 0.444 70 K N -0.743 119.626 120.400 -0.053 0.000 2.057 70 K HA -0.128 4.192 4.320 0.000 0.000 0.207 70 K C 2.144 178.704 176.600 -0.067 0.000 1.049 70 K CA 1.875 58.127 56.287 -0.059 0.000 0.931 70 K CB -0.408 32.065 32.500 -0.045 0.000 0.714 70 K HN 0.740 nan 8.250 nan 0.000 0.440 71 T N -1.656 112.865 114.554 -0.055 0.000 3.067 71 T HA 0.138 4.488 4.350 0.000 0.000 0.261 71 T C 1.946 176.608 174.700 -0.062 0.000 1.110 71 T CA 0.617 62.687 62.100 -0.051 0.000 1.113 71 T CB 0.118 68.965 68.868 -0.035 0.000 0.917 71 T HN 0.132 nan 8.240 nan 0.000 0.499 72 A N 2.342 125.116 122.820 -0.076 0.000 1.929 72 A HA 0.266 4.586 4.320 0.000 0.000 0.216 72 A C 2.309 179.794 177.584 -0.164 0.000 1.176 72 A CA 1.183 53.163 52.037 -0.096 0.000 0.628 72 A CB -0.619 18.331 19.000 -0.082 0.000 0.816 72 A HN 0.809 nan 8.150 nan 0.000 0.444 73 I N -4.965 115.468 120.570 -0.228 0.000 3.783 73 I HA 0.508 4.678 4.170 0.000 0.000 0.310 73 I C 0.760 176.710 176.117 -0.278 0.000 1.274 73 I CA 0.491 61.519 61.300 -0.455 0.000 1.294 73 I CB 0.196 37.809 38.000 -0.645 0.000 1.051 73 I HN 0.216 nan 8.210 nan 0.000 0.435 74 G N 1.189 109.909 108.800 -0.134 0.000 2.488 74 G HA2 0.220 4.181 3.960 0.000 0.000 0.301 74 G HA3 0.220 4.181 3.960 0.000 0.000 0.301 74 G C -1.864 173.010 174.900 -0.043 0.000 1.339 74 G CA -0.780 44.283 45.100 -0.062 0.000 0.803 74 G HN 0.040 nan 8.290 nan 0.000 0.482 75 K N 0.360 120.745 120.400 -0.024 0.000 2.234 75 K HA 0.558 4.878 4.320 0.000 0.000 0.282 75 K C -0.762 175.824 176.600 -0.022 0.000 1.039 75 K CA -0.277 55.999 56.287 -0.020 0.000 0.928 75 K CB 1.258 33.751 32.500 -0.011 0.000 1.039 75 K HN 0.208 nan 8.250 nan 0.000 0.470 76 V N 3.763 123.662 119.914 -0.026 0.000 2.459 76 V HA 0.041 4.161 4.120 0.000 0.000 0.295 76 V C -0.218 175.861 176.094 -0.026 0.000 1.029 76 V CA -0.914 61.369 62.300 -0.027 0.000 0.874 76 V CB 1.531 33.334 31.823 -0.034 0.000 0.985 76 V HN 0.766 nan 8.190 nan 0.000 0.438 77 D N 4.160 124.546 120.400 -0.023 0.000 2.342 77 D HA 0.263 4.903 4.640 0.000 0.000 0.260 77 D C 0.686 176.969 176.300 -0.028 0.000 1.278 77 D CA 0.110 54.097 54.000 -0.023 0.000 0.910 77 D CB 1.584 42.373 40.800 -0.019 0.000 1.079 77 D HN 0.642 nan 8.370 nan 0.000 0.496 78 A N 3.147 125.948 122.820 -0.031 0.000 2.345 78 A HA 0.082 4.402 4.320 0.000 0.000 0.225 78 A C 2.099 179.661 177.584 -0.038 0.000 1.243 78 A CA -0.111 51.903 52.037 -0.040 0.000 0.875 78 A CB 0.007 18.980 19.000 -0.046 0.000 0.929 78 A HN 0.512 nan 8.150 nan 0.000 0.502 79 S N 0.442 116.124 115.700 -0.030 0.000 2.365 79 S HA -0.192 4.278 4.470 0.000 0.000 0.225 79 S C 1.523 176.104 174.600 -0.031 0.000 1.039 79 S CA 1.912 60.096 58.200 -0.028 0.000 1.033 79 S CB -0.213 62.974 63.200 -0.023 0.000 0.887 79 S HN 0.695 nan 8.310 nan 0.000 0.447 80 D N 0.135 120.516 120.400 -0.031 0.000 2.328 80 D HA 0.157 4.797 4.640 0.000 0.000 0.221 80 D C 1.171 177.448 176.300 -0.037 0.000 1.072 80 D CA 0.120 54.102 54.000 -0.031 0.000 0.850 80 D CB -0.010 40.775 40.800 -0.026 0.000 0.922 80 D HN 0.316 nan 8.370 nan 0.000 0.516 81 L N -0.413 120.783 121.223 -0.045 0.000 2.513 81 L HA 0.203 4.543 4.340 0.000 0.000 0.222 81 L C 0.651 177.480 176.870 -0.068 0.000 1.096 81 L CA -0.040 54.766 54.840 -0.057 0.000 0.857 81 L CB 0.409 42.427 42.059 -0.068 0.000 1.026 81 L HN -0.071 nan 8.230 nan 0.000 0.469 82 V N -3.091 116.786 119.914 -0.061 0.000 3.074 82 V HA 0.765 4.885 4.120 0.000 0.000 0.314 82 V C -0.535 175.522 176.094 -0.062 0.000 1.117 82 V CA -0.756 61.504 62.300 -0.067 0.000 1.014 82 V CB 2.530 34.320 31.823 -0.056 0.000 1.057 82 V HN -0.234 nan 8.190 nan 0.000 0.438 83 V N 1.732 121.599 119.914 -0.079 0.000 2.841 83 V HA 0.544 4.664 4.120 0.000 0.000 0.310 83 V C -2.628 173.413 176.094 -0.087 0.000 1.090 83 V CA -1.911 60.343 62.300 -0.077 0.000 0.930 83 V CB 2.182 33.953 31.823 -0.086 0.000 1.014 83 V HN 0.904 nan 8.190 nan 0.000 0.425 84 P HA 0.219 nan 4.420 nan 0.000 0.267 84 P C -0.564 176.685 177.300 -0.085 0.000 1.200 84 P CA 0.130 63.199 63.100 -0.052 0.000 0.772 84 P CB 0.409 32.092 31.700 -0.028 0.000 0.855 85 I N 4.972 125.488 120.570 -0.090 0.000 2.337 85 I HA 0.188 4.358 4.170 0.000 0.000 0.291 85 I C -1.991 174.094 176.117 -0.054 0.000 1.046 85 I CA -2.447 58.773 61.300 -0.132 0.000 1.324 85 I CB 0.878 38.764 38.000 -0.189 0.000 1.409 85 I HN 0.140 nan 8.210 nan 0.000 0.494 86 P HA 0.043 nan 4.420 nan 0.000 0.264 86 P C 0.871 178.174 177.300 0.005 0.000 1.193 86 P CA 0.692 63.787 63.100 -0.010 0.000 0.763 86 P CB 0.692 32.390 31.700 -0.003 0.000 0.810 87 G N 2.510 111.316 108.800 0.009 0.000 2.258 87 G HA2 -0.246 3.714 3.960 0.000 0.000 0.233 87 G HA3 -0.246 3.714 3.960 0.000 0.000 0.233 87 G C 0.347 175.256 174.900 0.015 0.000 1.006 87 G CA 0.030 45.138 45.100 0.014 0.000 0.620 87 G HN 0.509 nan 8.290 nan 0.000 0.511 88 L N 1.392 122.624 121.223 0.015 0.000 3.366 88 L HA 0.270 4.610 4.340 0.000 0.000 0.304 88 L C 1.971 178.888 176.870 0.079 0.000 1.292 88 L CA 0.409 55.278 54.840 0.048 0.000 1.012 88 L CB 0.517 42.558 42.059 -0.030 0.000 1.414 88 L HN 0.372 nan 8.230 nan 0.000 0.603 89 E N -0.483 119.740 120.200 0.039 0.000 2.338 89 E HA -0.175 4.175 4.350 0.000 0.000 0.197 89 E C 0.159 176.776 176.600 0.029 0.000 1.007 89 E CA 0.990 57.404 56.400 0.024 0.000 0.849 89 E CB 0.148 29.851 29.700 0.006 0.000 0.774 89 E HN 0.410 nan 8.360 nan 0.000 0.506 90 D N 0.852 121.277 120.400 0.041 0.000 2.350 90 D HA -0.005 4.635 4.640 0.000 0.000 0.213 90 D C 1.325 177.641 176.300 0.027 0.000 1.031 90 D CA 1.403 55.420 54.000 0.028 0.000 0.861 90 D CB 0.627 41.441 40.800 0.024 0.000 0.926 90 D HN 0.443 nan 8.370 nan 0.000 0.520 91 T N -3.460 111.134 114.554 0.066 0.000 2.966 91 T HA 0.140 4.490 4.350 0.000 0.000 0.254 91 T C 0.307 174.930 174.700 -0.128 0.000 0.961 91 T CA -0.087 62.017 62.100 0.007 0.000 0.915 91 T CB 0.509 69.433 68.868 0.093 0.000 1.186 91 T HN -0.047 nan 8.240 nan 0.000 0.505 92 H N 0.969 120.034 119.070 -0.009 0.000 2.771 92 H HA 0.696 5.252 4.556 -0.000 0.000 0.361 92 H C -0.888 174.413 175.328 -0.046 0.000 1.108 92 H CA -0.818 55.220 56.048 -0.015 0.000 1.201 92 H CB 2.403 32.162 29.762 -0.005 0.000 1.681 92 H HN 0.308 nan 8.280 nan 0.000 0.534 93 V N 0.814 120.766 119.914 0.062 0.000 2.735 93 V HA 0.770 4.890 4.120 0.000 0.000 0.310 93 V C -0.364 175.732 176.094 0.002 0.000 1.061 93 V CA -1.127 61.170 62.300 -0.004 0.000 0.913 93 V CB 2.091 33.907 31.823 -0.013 0.000 1.005 93 V HN 0.924 nan 8.190 nan 0.000 0.428 94 R N 3.728 124.175 120.500 -0.088 0.000 2.803 94 R HA 0.780 5.120 4.340 0.000 0.000 0.276 94 R C -1.029 175.264 176.300 -0.011 0.000 0.978 94 R CA -0.986 55.112 56.100 -0.003 0.000 0.939 94 R CB 1.851 31.864 30.300 -0.478 0.000 1.179 94 R HN 0.752 nan 8.270 nan 0.000 0.472 95 L N 2.922 124.172 121.223 0.046 0.000 2.490 95 L HA 0.044 4.384 4.340 0.000 0.000 0.274 95 L C 1.294 178.125 176.870 -0.065 0.000 1.201 95 L CA 0.190 54.954 54.840 -0.127 0.000 0.869 95 L CB 0.556 42.434 42.059 -0.301 0.000 1.123 95 L HN 0.799 nan 8.230 nan 0.000 0.484 96 K N 2.208 122.569 120.400 -0.066 0.000 2.097 96 K HA -0.001 4.319 4.320 0.000 0.000 0.205 96 K C 0.226 176.824 176.600 -0.004 0.000 1.050 96 K CA 0.961 57.223 56.287 -0.041 0.000 0.938 96 K CB 0.115 32.592 32.500 -0.039 0.000 0.718 96 K HN 0.421 nan 8.250 nan 0.000 0.442 97 R N 1.026 121.523 120.500 -0.006 0.000 2.288 97 R HA 0.248 4.588 4.340 0.000 0.000 0.326 97 R C -0.448 175.879 176.300 0.045 0.000 0.959 97 R CA -0.270 55.842 56.100 0.020 0.000 0.834 97 R CB 0.834 31.133 30.300 -0.002 0.000 1.157 97 R HN 0.289 nan 8.270 nan 0.000 0.470 98 C N -0.948 118.418 119.300 0.111 0.000 3.275 98 C HA 0.320 4.780 4.460 0.000 0.000 0.340 98 C C 1.274 176.406 174.990 0.236 0.000 1.366 98 C CA -0.866 58.261 59.018 0.181 0.000 1.227 98 C CB 1.349 29.252 27.740 0.272 0.000 1.512 98 C HN 0.951 nan 8.230 nan 0.000 0.461 99 H N 0.883 120.073 119.070 0.199 0.000 2.355 99 H HA 0.416 4.972 4.556 0.000 0.000 0.303 99 H C 0.846 176.260 175.328 0.142 0.000 1.061 99 H CA 2.014 58.185 56.048 0.206 0.000 1.368 99 H CB 0.220 30.203 29.762 0.369 0.000 1.412 99 H HN 0.801 nan 8.280 nan 0.000 0.523 100 R N -0.173 120.271 120.500 -0.094 0.000 2.668 100 R HA 0.240 4.580 4.340 0.000 0.000 0.272 100 R C -1.744 174.445 176.300 -0.186 0.000 1.019 100 R CA -0.843 55.041 56.100 -0.360 0.000 0.894 100 R CB 1.417 31.373 30.300 -0.573 0.000 1.228 100 R HN 0.389 nan 8.270 nan 0.000 0.460 101 W N 2.655 123.655 121.300 -0.500 0.000 3.033 101 W HA 0.571 5.231 4.660 -0.000 0.000 0.336 101 W C -2.109 174.017 176.519 -0.655 0.000 1.173 101 W CA -1.168 55.886 57.345 -0.485 0.000 1.185 101 W CB 0.731 29.990 29.460 -0.335 0.000 1.425 101 W HN 0.356 nan 8.180 nan 0.000 0.536 102 F N 2.076 122.040 119.950 0.023 0.000 2.553 102 F HA 0.553 5.080 4.527 -0.000 0.000 0.335 102 F C 0.427 176.286 175.800 0.097 0.000 1.148 102 F CA -0.957 57.039 58.000 -0.006 0.000 0.963 102 F CB 1.670 40.681 39.000 0.019 0.000 1.217 102 F HN 0.522 nan 8.300 nan 0.000 0.441 103 A N 3.432 126.474 122.820 0.370 0.000 2.362 103 A HA 0.732 5.052 4.320 0.000 0.000 0.276 103 A C -0.289 177.395 177.584 0.166 0.000 1.153 103 A CA -0.437 51.744 52.037 0.240 0.000 0.813 103 A CB 0.305 19.354 19.000 0.082 0.000 1.081 103 A HN 0.837 nan 8.150 nan 0.000 0.507 104 V N 0.686 120.734 119.914 0.223 0.000 3.074 104 V HA 0.918 5.038 4.120 0.000 0.000 0.314 104 V C -0.377 175.873 176.094 0.260 0.000 1.117 104 V CA -1.154 61.266 62.300 0.200 0.000 1.014 104 V CB 1.854 33.761 31.823 0.140 0.000 1.057 104 V HN 1.014 nan 8.190 nan 0.000 0.438 105 R N 1.351 121.957 120.500 0.177 0.000 2.538 105 R HA 0.691 5.031 4.340 0.000 0.000 0.292 105 R C -1.643 174.718 176.300 0.101 0.000 1.008 105 R CA -0.595 55.594 56.100 0.149 0.000 0.896 105 R CB 2.288 32.670 30.300 0.136 0.000 1.187 105 R HN 0.800 nan 8.270 nan 0.000 0.440 106 V N 4.036 123.996 119.914 0.076 0.000 2.529 106 V HA 0.022 4.142 4.120 0.000 0.000 0.292 106 V C 1.338 177.463 176.094 0.051 0.000 1.028 106 V CA 0.825 63.160 62.300 0.059 0.000 1.074 106 V CB 1.176 33.022 31.823 0.038 0.000 0.958 106 V HN 1.052 nan 8.190 nan 0.000 0.481 107 T N 1.053 115.636 114.554 0.049 0.000 2.990 107 T HA 0.195 4.545 4.350 0.000 0.000 0.250 107 T C 0.384 175.103 174.700 0.032 0.000 1.041 107 T CA 0.032 62.155 62.100 0.038 0.000 1.010 107 T CB 0.331 69.220 68.868 0.035 0.000 1.003 107 T HN 0.582 nan 8.240 nan 0.000 0.499 108 Q N 0.402 120.223 119.800 0.035 0.000 2.309 108 Q HA 0.427 4.767 4.340 0.000 0.000 0.273 108 Q C -1.654 174.369 176.000 0.038 0.000 1.040 108 Q CA -0.872 54.950 55.803 0.032 0.000 0.834 108 Q CB 1.753 30.508 28.738 0.028 0.000 1.345 108 Q HN 0.142 nan 8.270 nan 0.000 0.414 109 R N 1.521 122.045 120.500 0.039 0.000 2.445 109 R HA 0.864 5.204 4.340 0.000 0.000 0.308 109 R C -1.007 175.327 176.300 0.057 0.000 0.961 109 R CA -0.264 55.868 56.100 0.054 0.000 0.862 109 R CB 1.858 32.189 30.300 0.052 0.000 1.144 109 R HN 0.704 nan 8.270 nan 0.000 0.447 110 A N 0.873 123.735 122.820 0.069 0.000 2.535 110 A HA 0.874 5.194 4.320 0.000 0.000 0.296 110 A C -0.444 177.171 177.584 0.052 0.000 1.248 110 A CA -0.386 51.682 52.037 0.051 0.000 0.686 110 A CB 1.527 20.548 19.000 0.034 0.000 1.315 110 A HN 0.874 nan 8.150 nan 0.000 0.460 111 G N -1.597 107.212 108.800 0.014 0.000 2.712 111 G HA2 0.338 4.298 3.960 0.000 0.000 0.686 111 G HA3 0.338 4.298 3.960 0.000 0.000 0.686 111 G C -0.446 174.411 174.900 -0.072 0.000 1.321 111 G CA -0.190 44.895 45.100 -0.025 0.000 0.813 111 G HN 1.449 nan 8.290 nan 0.000 0.599 112 T N 3.633 118.127 114.554 -0.100 0.000 2.758 112 T HA 0.602 4.952 4.350 0.000 0.000 0.285 112 T C -2.186 172.386 174.700 -0.214 0.000 0.981 112 T CA -0.722 61.305 62.100 -0.122 0.000 0.965 112 T CB 1.759 70.583 68.868 -0.073 0.000 0.927 112 T HN 0.507 nan 8.240 nan 0.000 0.448 113 P HA 0.101 nan 4.420 nan 0.000 0.264 113 P C -1.608 175.583 177.300 -0.182 0.000 1.183 113 P CA -0.899 61.993 63.100 -0.346 0.000 0.763 113 P CB 0.139 31.703 31.700 -0.227 0.000 0.807 114 P HA 0.091 nan 4.420 nan 0.000 0.257 114 P C -0.163 177.008 177.300 -0.215 0.000 1.281 114 P CA 0.492 63.475 63.100 -0.195 0.000 0.826 114 P CB 0.547 32.154 31.700 -0.154 0.000 1.237 115 R N 1.248 121.615 120.500 -0.223 0.000 2.346 115 R HA 0.272 4.612 4.340 0.000 0.000 0.309 115 R C 0.028 176.225 176.300 -0.171 0.000 1.119 115 R CA -0.437 55.585 56.100 -0.130 0.000 1.112 115 R CB 0.078 30.341 30.300 -0.062 0.000 1.132 115 R HN 0.333 nan 8.270 nan 0.000 0.538 116 H N 1.246 120.314 119.070 -0.002 0.000 2.582 116 H HA 0.169 4.725 4.556 -0.000 0.000 0.345 116 H C -0.249 175.090 175.328 0.019 0.000 1.104 116 H CA 0.099 56.151 56.048 0.006 0.000 1.390 116 H CB 1.914 31.678 29.762 0.005 0.000 1.461 116 H HN 0.414 nan 8.280 nan 0.000 0.551 117 E N 3.715 123.999 120.200 0.141 0.000 2.279 117 E HA 0.304 4.654 4.350 0.000 0.000 0.252 117 E C -1.334 175.318 176.600 0.088 0.000 0.894 117 E CA -0.503 55.953 56.400 0.094 0.000 0.785 117 E CB 0.548 30.282 29.700 0.058 0.000 1.237 117 E HN 0.423 nan 8.360 nan 0.000 0.418 118 L N 3.630 124.902 121.223 0.082 0.000 2.325 118 L HA 0.464 4.804 4.340 0.000 0.000 0.281 118 L C -0.121 176.790 176.870 0.069 0.000 1.004 118 L CA -0.920 53.960 54.840 0.067 0.000 0.823 118 L CB 1.843 43.933 42.059 0.052 0.000 1.236 118 L HN 0.429 nan 8.230 nan 0.000 0.415 119 T N 2.415 117.005 114.554 0.060 0.000 2.817 119 T HA 0.620 4.970 4.350 0.000 0.000 0.293 119 T C 0.090 174.836 174.700 0.076 0.000 0.964 119 T CA -0.381 61.757 62.100 0.063 0.000 1.085 119 T CB 1.488 70.380 68.868 0.040 0.000 0.921 119 T HN 0.694 nan 8.240 nan 0.000 0.502 120 A N 3.711 126.599 122.820 0.112 0.000 2.414 120 A HA 0.783 5.103 4.320 0.000 0.000 0.306 120 A C -0.141 177.537 177.584 0.158 0.000 1.054 120 A CA -1.179 50.940 52.037 0.136 0.000 0.724 120 A CB 1.286 20.377 19.000 0.151 0.000 1.267 120 A HN 0.924 nan 8.150 nan 0.000 0.418 121 R N 0.289 120.865 120.500 0.126 0.000 2.787 121 R HA 0.728 5.068 4.340 0.000 0.000 0.271 121 R C -0.662 175.724 176.300 0.143 0.000 0.993 121 R CA -0.502 55.660 56.100 0.105 0.000 0.993 121 R CB 1.093 31.426 30.300 0.055 0.000 1.155 121 R HN 0.571 nan 8.270 nan 0.000 0.486 122 C N 3.334 122.714 119.300 0.134 0.000 2.499 122 C HA 0.311 4.771 4.460 0.000 0.000 0.386 122 C C 1.503 176.548 174.990 0.092 0.000 1.293 122 C CA -0.597 58.518 59.018 0.161 0.000 1.884 122 C CB -0.785 27.074 27.740 0.198 0.000 2.509 122 C HN 0.924 nan 8.230 nan 0.000 0.566 123 L N 4.365 125.632 121.223 0.073 0.000 2.354 123 L HA 0.320 4.660 4.340 0.000 0.000 0.212 123 L C 1.070 177.955 176.870 0.025 0.000 1.091 123 L CA 0.567 55.421 54.840 0.024 0.000 0.828 123 L CB -0.426 41.606 42.059 -0.045 0.000 0.973 123 L HN 0.817 nan 8.230 nan 0.000 0.461 124 A N -1.341 121.509 122.820 0.050 0.000 2.597 124 A HA 0.659 4.979 4.320 0.000 0.000 0.292 124 A C -1.070 176.429 177.584 -0.141 0.000 1.057 124 A CA -0.296 51.761 52.037 0.034 0.000 0.674 124 A CB 1.752 20.867 19.000 0.191 0.000 1.278 124 A HN -0.139 nan 8.150 nan 0.000 0.416 125 S N -1.011 114.348 115.700 -0.568 0.000 2.588 125 S HA 0.890 5.360 4.470 0.000 0.000 0.269 125 S C -0.499 173.154 174.600 -1.579 0.000 1.157 125 S CA 0.284 57.754 58.200 -1.216 0.000 0.824 125 S CB 1.737 64.591 63.200 -0.576 0.000 1.126 125 S HN 2.534 nan 8.310 nan 0.000 0.464 126 G N 1.206 108.780 108.800 -2.042 0.000 2.601 126 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 126 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 126 G C -2.175 172.237 174.900 -0.812 0.000 1.456 126 G CA -0.718 43.745 45.100 -1.061 0.000 0.804 126 G HN 0.740 nan 8.290 nan 0.000 0.499 127 L N 0.621 121.621 121.223 -0.372 0.000 2.343 127 L HA 0.659 4.999 4.340 0.000 0.000 0.275 127 L C 0.544 177.393 176.870 -0.035 0.000 1.056 127 L CA -0.703 53.983 54.840 -0.256 0.000 0.804 127 L CB 1.767 43.704 42.059 -0.204 0.000 1.203 127 L HN 0.408 nan 8.230 nan 0.000 0.440 128 V N -0.813 119.112 119.914 0.020 0.000 4.508 128 V HA 0.232 4.352 4.120 0.000 0.000 0.169 128 V C -0.440 175.724 176.094 0.116 0.000 1.084 128 V CA -0.160 62.206 62.300 0.109 0.000 1.371 128 V CB 0.479 32.405 31.823 0.171 0.000 1.878 128 V HN 0.641 nan 8.190 nan 0.000 0.506 129 D N 1.076 121.572 120.400 0.160 0.000 2.277 129 D HA 0.425 5.065 4.640 0.000 0.000 0.250 129 D C -2.619 173.844 176.300 0.271 0.000 1.032 129 D CA -1.513 52.587 54.000 0.166 0.000 0.947 129 D CB 1.140 42.017 40.800 0.128 0.000 1.159 129 D HN 0.158 nan 8.370 nan 0.000 0.460 130 P HA 0.067 nan 4.420 nan 0.000 0.269 130 P C -0.535 176.833 177.300 0.113 0.000 1.215 130 P CA -0.127 63.067 63.100 0.157 0.000 0.780 130 P CB 0.383 32.124 31.700 0.069 0.000 0.898 131 F N 2.404 122.236 119.950 -0.196 0.000 2.404 131 F HA 0.250 4.777 4.527 -0.001 0.000 0.345 131 F C 1.400 177.162 175.800 -0.064 0.000 1.110 131 F CA -0.482 57.405 58.000 -0.189 0.000 1.130 131 F CB 0.581 39.288 39.000 -0.489 0.000 1.129 131 F HN 0.299 nan 8.300 nan 0.000 0.500 132 F N 4.380 124.155 119.950 -0.292 0.000 2.091 132 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 132 F C 1.122 176.953 175.800 0.052 0.000 1.103 132 F CA 1.885 59.816 58.000 -0.115 0.000 1.228 132 F CB -0.555 38.337 39.000 -0.180 0.000 0.984 132 F HN 0.657 nan 8.300 nan 0.000 0.477 133 G N -1.489 107.538 108.800 0.379 0.000 2.353 133 G HA2 -0.023 3.937 3.960 0.000 0.000 0.615 133 G HA3 -0.023 3.937 3.960 0.000 0.000 0.615 133 G C -1.194 174.014 174.900 0.513 0.000 1.280 133 G CA -0.780 44.478 45.100 0.263 0.000 1.000 133 G HN 0.124 nan 8.290 nan 0.000 0.516 134 F N 2.023 122.184 119.950 0.351 0.000 2.608 134 F HA 0.397 4.925 4.527 0.002 0.000 0.380 134 F C 1.125 177.064 175.800 0.230 0.000 1.083 134 F CA -0.185 58.046 58.000 0.385 0.000 1.266 134 F CB 0.690 39.871 39.000 0.302 0.000 1.076 134 F HN 0.533 nan 8.300 nan 0.000 0.574 135 N N 3.680 122.427 118.700 0.078 0.000 2.454 135 N HA 0.198 4.938 4.740 0.000 0.000 0.291 135 N C 0.515 175.659 175.510 -0.611 0.000 1.079 135 N CA -0.505 52.479 53.050 -0.110 0.000 0.893 135 N CB 1.174 39.632 38.487 -0.048 0.000 1.512 135 N HN 0.585 nan 8.380 nan 0.000 0.497 136 R N 1.752 122.060 120.500 -0.320 0.000 2.115 136 R HA -0.038 4.302 4.340 0.000 0.000 0.230 136 R C 1.931 178.131 176.300 -0.165 0.000 1.111 136 R CA 1.771 57.721 56.100 -0.251 0.000 0.976 136 R CB -0.014 30.247 30.300 -0.066 0.000 0.870 136 R HN 0.616 nan 8.270 nan 0.000 0.445 137 A N 1.634 124.370 122.820 -0.141 0.000 1.873 137 A HA -0.179 4.141 4.320 0.000 0.000 0.215 137 A C 1.870 179.409 177.584 -0.076 0.000 1.186 137 A CA 1.310 53.294 52.037 -0.089 0.000 0.616 137 A CB -0.233 18.710 19.000 -0.094 0.000 0.823 137 A HN 0.177 nan 8.150 nan 0.000 0.442 138 K N -0.888 119.441 120.400 -0.118 0.000 2.063 138 K HA -0.187 4.133 4.320 0.000 0.000 0.208 138 K C 1.856 178.530 176.600 0.124 0.000 1.048 138 K CA 1.791 58.066 56.287 -0.020 0.000 0.928 138 K CB -0.430 32.064 32.500 -0.010 0.000 0.713 138 K HN 0.779 nan 8.250 nan 0.000 0.442 139 H N -0.250 118.856 119.070 0.060 0.000 2.353 139 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 139 H C 2.121 177.469 175.328 0.033 0.000 1.090 139 H CA 0.665 56.749 56.048 0.060 0.000 1.327 139 H CB 0.028 29.821 29.762 0.053 0.000 1.383 139 H HN 0.267 nan 8.280 nan 0.000 0.508 140 A N 0.772 123.671 122.820 0.133 0.000 2.014 140 A HA -0.058 4.262 4.320 0.000 0.000 0.218 140 A C 2.544 180.157 177.584 0.049 0.000 1.163 140 A CA 0.782 52.862 52.037 0.071 0.000 0.652 140 A CB -0.497 18.527 19.000 0.039 0.000 0.808 140 A HN 0.192 nan 8.150 nan 0.000 0.449 141 V N 0.293 120.232 119.914 0.041 0.000 2.343 141 V HA -0.272 3.848 4.120 0.000 0.000 0.247 141 V C 2.391 178.507 176.094 0.037 0.000 1.051 141 V CA 2.034 64.350 62.300 0.026 0.000 1.036 141 V CB -0.641 31.188 31.823 0.009 0.000 0.654 141 V HN 0.592 nan 8.190 nan 0.000 0.451 142 I N -0.310 120.297 120.570 0.063 0.000 2.163 142 I HA -0.206 3.964 4.170 0.000 0.000 0.243 142 I C 2.633 178.776 176.117 0.043 0.000 1.085 142 I CA 1.393 62.729 61.300 0.059 0.000 1.347 142 I CB -0.411 37.641 38.000 0.087 0.000 1.044 142 I HN 0.305 nan 8.210 nan 0.000 0.408 143 E N 0.854 121.083 120.200 0.047 0.000 2.106 143 E HA -0.165 4.185 4.350 0.000 0.000 0.192 143 E C 2.312 178.927 176.600 0.025 0.000 0.984 143 E CA 1.386 57.806 56.400 0.033 0.000 0.806 143 E CB -0.301 29.419 29.700 0.035 0.000 0.750 143 E HN 0.512 nan 8.360 nan 0.000 0.458 144 A N 1.410 124.245 122.820 0.025 0.000 1.930 144 A HA -0.014 4.306 4.320 0.000 0.000 0.217 144 A C 2.408 180.003 177.584 0.019 0.000 1.175 144 A CA 1.789 53.839 52.037 0.021 0.000 0.627 144 A CB -0.467 18.545 19.000 0.020 0.000 0.815 144 A HN 0.255 nan 8.150 nan 0.000 0.443 145 A N -0.493 122.335 122.820 0.013 0.000 1.902 145 A HA 0.013 4.333 4.320 0.000 0.000 0.217 145 A C 2.212 179.795 177.584 -0.002 0.000 1.181 145 A CA 1.700 53.736 52.037 -0.002 0.000 0.623 145 A CB -0.920 18.074 19.000 -0.009 0.000 0.818 145 A HN 0.360 nan 8.150 nan 0.000 0.443 146 V N -0.084 119.833 119.914 0.005 0.000 2.287 146 V HA -0.285 3.835 4.120 0.000 0.000 0.248 146 V C 3.059 179.156 176.094 0.004 0.000 1.053 146 V CA 2.069 64.370 62.300 0.001 0.000 1.027 146 V CB -1.202 30.625 31.823 0.007 0.000 0.646 146 V HN 0.620 nan 8.190 nan 0.000 0.447 147 A N -0.165 122.662 122.820 0.012 0.000 1.933 147 A HA -0.062 4.258 4.320 0.000 0.000 0.218 147 A C 2.346 179.951 177.584 0.034 0.000 1.175 147 A CA 1.855 53.900 52.037 0.014 0.000 0.628 147 A CB -0.690 18.319 19.000 0.015 0.000 0.814 147 A HN 0.592 nan 8.150 nan 0.000 0.444 148 A N -0.307 122.545 122.820 0.052 0.000 2.121 148 A HA 0.001 4.321 4.320 0.000 0.000 0.218 148 A C 2.146 179.814 177.584 0.141 0.000 1.154 148 A CA 1.970 54.075 52.037 0.115 0.000 0.679 148 A CB -1.062 18.018 19.000 0.134 0.000 0.795 148 A HN 0.766 nan 8.150 nan 0.000 0.458 149 T N -3.826 110.767 114.554 0.065 0.000 3.129 149 T HA 0.182 4.532 4.350 0.000 0.000 0.251 149 T C 0.992 175.753 174.700 0.101 0.000 1.117 149 T CA 0.260 62.395 62.100 0.060 0.000 1.034 149 T CB -0.192 68.662 68.868 -0.024 0.000 0.968 149 T HN 0.436 nan 8.240 nan 0.000 0.526 150 R N 0.294 120.838 120.500 0.074 0.000 2.690 150 R HA 0.339 4.679 4.340 0.000 0.000 0.419 150 R C 0.491 176.775 176.300 -0.027 0.000 1.090 150 R CA -0.390 55.693 56.100 -0.028 0.000 1.064 150 R CB 0.364 30.618 30.300 -0.077 0.000 1.391 150 R HN 0.171 nan 8.270 nan 0.000 0.586 151 L N 0.367 121.658 121.223 0.114 0.000 2.191 151 L HA -0.135 4.205 4.340 0.000 0.000 0.212 151 L C 1.970 178.892 176.870 0.087 0.000 1.103 151 L CA 1.934 56.824 54.840 0.083 0.000 0.769 151 L CB -1.188 40.918 42.059 0.080 0.000 0.908 151 L HN 0.474 nan 8.230 nan 0.000 0.438 152 H N -3.247 115.830 119.070 0.013 0.000 2.539 152 H HA 0.224 4.781 4.556 0.001 0.000 0.267 152 H C 1.581 176.920 175.328 0.019 0.000 0.982 152 H CA 0.201 56.258 56.048 0.016 0.000 1.146 152 H CB 0.017 29.794 29.762 0.025 0.000 1.382 152 H HN 0.234 nan 8.280 nan 0.000 0.577 153 L N 0.089 121.110 121.223 -0.337 0.000 2.878 153 L HA 0.364 4.704 4.340 0.000 0.000 0.253 153 L C -0.406 176.388 176.870 -0.126 0.000 1.135 153 L CA -0.013 54.663 54.840 -0.273 0.000 0.943 153 L CB 0.854 42.679 42.059 -0.390 0.000 1.307 153 L HN 0.162 nan 8.230 nan 0.000 0.545 154 L N 0.799 121.968 121.223 -0.089 0.000 2.388 154 L HA 0.526 4.866 4.340 0.000 0.000 0.264 154 L C -2.409 174.447 176.870 -0.023 0.000 0.998 154 L CA -1.783 53.029 54.840 -0.046 0.000 0.817 154 L CB 2.419 44.455 42.059 -0.038 0.000 1.338 154 L HN -0.237 nan 8.230 nan 0.000 0.414 155 P HA 0.198 nan 4.420 nan 0.000 0.274 155 P C -2.351 174.947 177.300 -0.004 0.000 1.237 155 P CA -1.472 61.623 63.100 -0.007 0.000 0.793 155 P CB 0.420 32.116 31.700 -0.006 0.000 0.977 156 P HA -0.191 nan 4.420 nan 0.000 0.216 156 P C 1.361 178.661 177.300 0.000 0.000 1.150 156 P CA 1.646 64.746 63.100 -0.000 0.000 0.837 156 P CB -0.083 31.617 31.700 -0.001 0.000 0.786 157 E N 1.042 121.242 120.200 -0.001 0.000 2.150 157 E HA -0.192 4.158 4.350 0.000 0.000 0.193 157 E C 1.683 178.283 176.600 0.000 0.000 0.985 157 E CA 1.167 57.567 56.400 0.000 0.000 0.814 157 E CB -0.833 28.867 29.700 -0.000 0.000 0.752 157 E HN 0.346 nan 8.360 nan 0.000 0.466 158 E N 0.711 120.911 120.200 -0.001 0.000 2.072 158 E HA -0.033 4.317 4.350 0.000 0.000 0.190 158 E C 2.337 178.937 176.600 0.001 0.000 0.982 158 E CA 0.884 57.283 56.400 -0.001 0.000 0.803 158 E CB -0.105 29.592 29.700 -0.005 0.000 0.755 158 E HN 0.277 nan 8.360 nan 0.000 0.453 159 I N 1.297 121.869 120.570 0.003 0.000 2.179 159 I HA -0.264 3.906 4.170 0.000 0.000 0.242 159 I C 2.147 178.270 176.117 0.010 0.000 1.088 159 I CA 1.284 62.589 61.300 0.008 0.000 1.357 159 I CB -0.188 37.819 38.000 0.012 0.000 1.051 159 I HN 0.063 nan 8.210 nan 0.000 0.409 160 E N 0.450 120.654 120.200 0.007 0.000 2.118 160 E HA -0.226 4.124 4.350 0.000 0.000 0.195 160 E C 2.138 178.742 176.600 0.006 0.000 0.992 160 E CA 0.957 57.361 56.400 0.007 0.000 0.804 160 E CB -0.021 29.682 29.700 0.004 0.000 0.741 160 E HN 0.382 nan 8.360 nan 0.000 0.458 161 E N 0.776 120.979 120.200 0.005 0.000 2.038 161 E HA -0.207 4.143 4.350 0.000 0.000 0.195 161 E C 2.007 178.611 176.600 0.007 0.000 1.000 161 E CA 0.969 57.372 56.400 0.005 0.000 0.803 161 E CB -0.058 29.644 29.700 0.004 0.000 0.750 161 E HN 0.267 nan 8.360 nan 0.000 0.448 162 E N 0.631 120.837 120.200 0.009 0.000 2.110 162 E HA -0.129 4.221 4.350 0.000 0.000 0.193 162 E C 2.404 179.012 176.600 0.013 0.000 0.988 162 E CA 0.501 56.908 56.400 0.012 0.000 0.804 162 E CB -0.309 29.399 29.700 0.013 0.000 0.745 162 E HN 0.318 nan 8.360 nan 0.000 0.458 163 L N 0.570 121.800 121.223 0.013 0.000 2.093 163 L HA -0.165 4.175 4.340 0.000 0.000 0.208 163 L C 2.552 179.427 176.870 0.009 0.000 1.085 163 L CA 1.159 56.006 54.840 0.012 0.000 0.755 163 L CB -0.346 41.721 42.059 0.013 0.000 0.904 163 L HN 0.082 nan 8.230 nan 0.000 0.435 164 E N 0.841 121.045 120.200 0.007 0.000 2.072 164 E HA -0.181 4.169 4.350 0.000 0.000 0.191 164 E C 2.242 178.846 176.600 0.006 0.000 0.985 164 E CA 1.257 57.660 56.400 0.005 0.000 0.801 164 E CB 0.019 29.722 29.700 0.004 0.000 0.750 164 E HN 0.213 nan 8.360 nan 0.000 0.452 165 R N -0.061 120.444 120.500 0.008 0.000 2.096 165 R HA -0.055 4.285 4.340 0.000 0.000 0.235 165 R C 2.364 178.669 176.300 0.009 0.000 1.127 165 R CA 1.248 57.353 56.100 0.009 0.000 0.968 165 R CB -0.422 29.885 30.300 0.012 0.000 0.861 165 R HN 0.263 nan 8.270 nan 0.000 0.440 166 A N 1.117 123.943 122.820 0.010 0.000 1.898 166 A HA -0.180 4.140 4.320 0.000 0.000 0.216 166 A C 2.119 179.703 177.584 0.000 0.000 1.181 166 A CA 1.233 53.274 52.037 0.007 0.000 0.620 166 A CB -0.489 18.516 19.000 0.009 0.000 0.819 166 A HN 0.231 nan 8.150 nan 0.000 0.442 167 R N -0.193 120.307 120.500 0.001 0.000 2.096 167 R HA -0.156 4.184 4.340 0.000 0.000 0.240 167 R C 1.962 178.259 176.300 -0.004 0.000 1.139 167 R CA 2.054 58.153 56.100 -0.002 0.000 0.952 167 R CB -0.440 29.859 30.300 -0.000 0.000 0.854 167 R HN 0.561 nan 8.270 nan 0.000 0.436 168 I N 0.512 121.081 120.570 -0.001 0.000 2.179 168 I HA -0.241 3.929 4.170 0.000 0.000 0.242 168 I C 2.597 178.712 176.117 -0.004 0.000 1.088 168 I CA 1.359 62.658 61.300 -0.001 0.000 1.357 168 I CB -0.375 37.626 38.000 0.001 0.000 1.051 168 I HN 0.305 nan 8.210 nan 0.000 0.409 169 A N 0.736 123.553 122.820 -0.004 0.000 1.933 169 A HA -0.142 4.178 4.320 0.000 0.000 0.218 169 A C 2.273 179.844 177.584 -0.021 0.000 1.175 169 A CA 1.404 53.435 52.037 -0.011 0.000 0.628 169 A CB -0.734 18.262 19.000 -0.007 0.000 0.814 169 A HN 0.391 nan 8.150 nan 0.000 0.444 170 I N -0.997 119.560 120.570 -0.021 0.000 2.286 170 I HA -0.192 3.978 4.170 0.000 0.000 0.245 170 I C 2.502 178.604 176.117 -0.024 0.000 1.104 170 I CA 1.583 62.866 61.300 -0.030 0.000 1.397 170 I CB -0.233 37.751 38.000 -0.027 0.000 1.072 170 I HN 0.354 nan 8.210 nan 0.000 0.417 171 E N 1.448 121.639 120.200 -0.015 0.000 2.085 171 E HA -0.278 4.072 4.350 0.000 0.000 0.194 171 E C 2.134 178.728 176.600 -0.009 0.000 0.994 171 E CA 1.620 58.013 56.400 -0.011 0.000 0.801 171 E CB -0.057 29.639 29.700 -0.007 0.000 0.743 171 E HN 0.233 nan 8.360 nan 0.000 0.453 172 K N -1.316 119.079 120.400 -0.008 0.000 2.076 172 K HA -0.056 4.264 4.320 0.000 0.000 0.204 172 K C 1.437 178.036 176.600 -0.003 0.000 1.051 172 K CA 1.723 58.008 56.287 -0.003 0.000 0.949 172 K CB 0.097 32.597 32.500 -0.001 0.000 0.726 172 K HN 0.336 nan 8.250 nan 0.000 0.443 173 T N -3.860 110.686 114.554 -0.013 0.000 3.041 173 T HA 0.273 4.623 4.350 0.000 0.000 0.276 173 T C 0.556 175.232 174.700 -0.040 0.000 0.948 173 T CA -0.213 61.880 62.100 -0.012 0.000 0.885 173 T CB 0.807 69.668 68.868 -0.012 0.000 1.175 173 T HN 0.118 nan 8.240 nan 0.000 0.529 174 G N -0.010 108.758 108.800 -0.054 0.000 2.502 174 G HA2 0.648 4.608 3.960 0.000 0.000 0.305 174 G HA3 0.648 4.608 3.960 0.000 0.000 0.305 174 G C 0.097 174.946 174.900 -0.086 0.000 1.190 174 G CA -0.285 44.763 45.100 -0.087 0.000 0.933 174 G HN 0.527 nan 8.290 nan 0.000 0.503 175 G N -1.661 107.068 108.800 -0.118 0.000 3.016 175 G HA2 0.455 4.415 3.960 0.000 0.000 0.270 175 G HA3 0.455 4.415 3.960 0.000 0.000 0.270 175 G C 0.572 175.423 174.900 -0.081 0.000 1.352 175 G CA -0.223 44.817 45.100 -0.099 0.000 1.060 175 G HN 0.406 nan 8.290 nan 0.000 0.538 176 E N -0.074 120.087 120.200 -0.067 0.000 2.085 176 E HA -0.114 4.236 4.350 0.000 0.000 0.194 176 E C -0.110 176.455 176.600 -0.058 0.000 0.994 176 E CA 1.540 57.909 56.400 -0.052 0.000 0.801 176 E CB -0.966 28.709 29.700 -0.041 0.000 0.743 176 E HN 0.193 nan 8.360 nan 0.000 0.453 177 P HA -0.107 nan 4.420 nan 0.000 0.217 177 P C 1.020 178.279 177.300 -0.069 0.000 1.150 177 P CA 1.231 64.288 63.100 -0.072 0.000 0.832 177 P CB 0.069 31.712 31.700 -0.094 0.000 0.787 178 E N -0.807 119.344 120.200 -0.082 0.000 2.107 178 E HA -0.074 4.276 4.350 0.000 0.000 0.191 178 E C 2.051 178.623 176.600 -0.047 0.000 0.982 178 E CA 0.854 57.213 56.400 -0.068 0.000 0.809 178 E CB -0.492 29.155 29.700 -0.087 0.000 0.756 178 E HN 0.164 nan 8.360 nan 0.000 0.459 179 R N 0.550 121.023 120.500 -0.045 0.000 2.073 179 R HA -0.135 4.205 4.340 0.000 0.000 0.234 179 R C 2.358 178.643 176.300 -0.026 0.000 1.134 179 R CA 1.527 57.608 56.100 -0.032 0.000 0.952 179 R CB -0.206 30.076 30.300 -0.030 0.000 0.850 179 R HN 0.230 nan 8.270 nan 0.000 0.433 180 E N 0.553 120.735 120.200 -0.029 0.000 2.077 180 E HA -0.194 4.156 4.350 0.000 0.000 0.193 180 E C 1.943 178.531 176.600 -0.021 0.000 0.989 180 E CA 1.115 57.501 56.400 -0.024 0.000 0.800 180 E CB -0.020 29.663 29.700 -0.027 0.000 0.746 180 E HN 0.382 nan 8.360 nan 0.000 0.452 181 A N 1.045 123.849 122.820 -0.026 0.000 1.908 181 A HA -0.185 4.135 4.320 0.000 0.000 0.218 181 A C 2.123 179.699 177.584 -0.012 0.000 1.181 181 A CA 1.345 53.369 52.037 -0.022 0.000 0.627 181 A CB -0.632 18.352 19.000 -0.026 0.000 0.818 181 A HN 0.381 nan 8.150 nan 0.000 0.445 182 L N -0.127 121.089 121.223 -0.011 0.000 2.093 182 L HA -0.158 4.182 4.340 0.000 0.000 0.208 182 L C 2.448 179.320 176.870 0.003 0.000 1.085 182 L CA 2.090 56.929 54.840 -0.002 0.000 0.755 182 L CB -0.750 41.306 42.059 -0.004 0.000 0.904 182 L HN 0.504 nan 8.230 nan 0.000 0.435 183 Q N -0.668 119.131 119.800 -0.001 0.000 2.061 183 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 183 Q C 2.261 178.269 176.000 0.012 0.000 0.984 183 Q CA 2.055 57.860 55.803 0.004 0.000 0.846 183 Q CB -0.342 28.395 28.738 -0.001 0.000 0.902 183 Q HN 0.530 nan 8.270 nan 0.000 0.421 184 L N 0.047 121.275 121.223 0.008 0.000 2.093 184 L HA -0.172 4.168 4.340 0.000 0.000 0.208 184 L C 2.300 179.192 176.870 0.036 0.000 1.085 184 L CA 0.817 55.666 54.840 0.015 0.000 0.755 184 L CB -0.328 41.728 42.059 -0.004 0.000 0.904 184 L HN 0.238 nan 8.230 nan 0.000 0.435 185 I N -0.571 120.016 120.570 0.028 0.000 2.252 185 I HA -0.254 3.916 4.170 0.000 0.000 0.245 185 I C 2.759 178.925 176.117 0.082 0.000 1.102 185 I CA 1.156 62.488 61.300 0.052 0.000 1.385 185 I CB -0.270 37.747 38.000 0.028 0.000 1.064 185 I HN 0.165 nan 8.210 nan 0.000 0.414 186 R N 0.266 120.795 120.500 0.049 0.000 2.081 186 R HA -0.188 4.152 4.340 0.000 0.000 0.235 186 R C 2.445 178.770 176.300 0.042 0.000 1.131 186 R CA 1.364 57.487 56.100 0.039 0.000 0.960 186 R CB -0.390 29.923 30.300 0.022 0.000 0.856 186 R HN 0.306 nan 8.270 nan 0.000 0.436 187 R N -0.129 120.399 120.500 0.048 0.000 2.081 187 R HA -0.207 4.133 4.340 0.000 0.000 0.235 187 R C 2.212 178.550 176.300 0.063 0.000 1.131 187 R CA 1.914 58.040 56.100 0.044 0.000 0.960 187 R CB -0.280 30.045 30.300 0.042 0.000 0.856 187 R HN 0.306 nan 8.270 nan 0.000 0.436 188 H N -0.274 118.795 119.070 -0.002 0.000 2.353 188 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 188 H C 1.800 177.129 175.328 0.003 0.000 1.090 188 H CA 2.047 58.095 56.048 -0.000 0.000 1.327 188 H CB -0.077 29.685 29.762 -0.001 0.000 1.383 188 H HN 0.027 nan 8.280 nan 0.000 0.508 189 V N 0.818 120.732 119.914 0.000 0.000 2.343 189 V HA -0.225 3.895 4.120 0.000 0.000 0.247 189 V C 2.531 178.580 176.094 -0.075 0.000 1.051 189 V CA 2.142 64.410 62.300 -0.053 0.000 1.036 189 V CB -0.425 31.408 31.823 0.017 0.000 0.654 189 V HN 0.424 nan 8.190 nan 0.000 0.451 190 R N -0.186 120.289 120.500 -0.042 0.000 2.073 190 R HA -0.188 4.152 4.340 0.000 0.000 0.234 190 R C 2.353 178.619 176.300 -0.056 0.000 1.134 190 R CA 1.681 57.759 56.100 -0.036 0.000 0.952 190 R CB -0.286 30.004 30.300 -0.016 0.000 0.850 190 R HN 0.468 nan 8.270 nan 0.000 0.433 191 E N 0.178 120.334 120.200 -0.074 0.000 2.153 191 E HA -0.092 4.258 4.350 0.000 0.000 0.194 191 E C 1.892 178.426 176.600 -0.111 0.000 0.988 191 E CA 1.357 57.711 56.400 -0.078 0.000 0.811 191 E CB 0.129 29.792 29.700 -0.062 0.000 0.746 191 E HN 0.150 nan 8.360 nan 0.000 0.466 192 S N -0.428 115.160 115.700 -0.187 0.000 2.436 192 S HA -0.117 4.353 4.470 0.000 0.000 0.228 192 S C 1.992 176.537 174.600 -0.092 0.000 1.014 192 S CA 0.898 58.991 58.200 -0.177 0.000 0.950 192 S CB -0.151 62.878 63.200 -0.285 0.000 0.784 192 S HN 0.405 nan 8.310 nan 0.000 0.504 193 S N 1.953 117.609 115.700 -0.074 0.000 2.406 193 S HA 0.069 4.539 4.470 0.000 0.000 0.228 193 S C 0.928 175.510 174.600 -0.031 0.000 1.020 193 S CA 0.090 58.265 58.200 -0.041 0.000 0.965 193 S CB -0.784 62.397 63.200 -0.032 0.000 0.798 193 S HN 0.647 nan 8.310 nan 0.000 0.488 194 I N 0.000 120.549 120.570 -0.035 0.000 2.984 194 I HA 0.000 4.170 4.170 0.000 0.000 0.288 194 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 194 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494