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 1d5m_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLEQV KHEcHFFNGT ERVRFLDRYF YHQEEYVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDLLEQK RAAVDTYcRH NYGVGESFTV QRRVYPEVTV DATA SEQUENCE YPAXXXXXXX XNLLVcSVNG FYPGSIEVRW FRNGQEEKTG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVPRSGEVY TcQVEHPSVT SPLTVEWRA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.002 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.805 40.800 0.008 0.000 0.688 3 T N -2.101 112.452 114.554 -0.001 0.000 3.186 3 T HA 0.292 4.642 4.350 -0.001 0.000 0.257 3 T C 0.538 175.234 174.700 -0.007 0.000 1.029 3 T CA -0.539 61.557 62.100 -0.008 0.000 0.916 3 T CB -0.259 68.605 68.868 -0.006 0.000 1.041 3 T HN 0.391 nan 8.240 nan 0.000 0.562 4 R N 3.045 123.547 120.500 0.004 0.000 2.623 4 R HA 0.245 4.585 4.340 -0.001 0.000 0.271 4 R C -2.113 174.177 176.300 -0.016 0.000 1.043 4 R CA -1.205 54.905 56.100 0.017 0.000 1.083 4 R CB 0.027 30.352 30.300 0.041 0.000 0.974 4 R HN 0.331 nan 8.270 nan 0.000 0.436 5 P HA 0.118 nan 4.420 nan 0.000 0.271 5 P C -0.829 176.280 177.300 -0.319 0.000 1.216 5 P CA -0.153 62.840 63.100 -0.179 0.000 0.776 5 P CB 0.907 32.531 31.700 -0.127 0.000 0.881 6 R N 1.840 122.056 120.500 -0.473 0.000 2.732 6 R HA 0.689 5.028 4.340 -0.001 0.000 0.278 6 R C -0.739 175.139 176.300 -0.703 0.000 0.976 6 R CA -0.403 55.470 56.100 -0.378 0.000 0.963 6 R CB 0.739 30.951 30.300 -0.145 0.000 1.150 6 R HN 0.382 nan 8.270 nan 0.000 0.478 7 F N 2.363 122.369 119.950 0.093 0.000 2.539 7 F HA 0.478 5.003 4.527 -0.002 0.000 0.318 7 F C -0.862 174.879 175.800 -0.098 0.000 1.135 7 F CA -0.943 57.075 58.000 0.029 0.000 0.915 7 F CB 1.559 40.620 39.000 0.102 0.000 1.176 7 F HN 0.150 nan 8.300 nan 0.000 0.440 8 L N 2.911 123.991 121.223 -0.239 0.000 2.365 8 L HA 0.718 5.058 4.340 -0.001 0.000 0.273 8 L C -0.953 175.861 176.870 -0.094 0.000 1.000 8 L CA -0.467 54.303 54.840 -0.115 0.000 0.819 8 L CB 1.818 43.840 42.059 -0.062 0.000 1.284 8 L HN 0.630 nan 8.230 nan 0.000 0.418 9 E N 3.138 123.389 120.200 0.085 0.000 2.187 9 E HA 0.541 4.891 4.350 -0.001 0.000 0.268 9 E C -1.580 175.129 176.600 0.181 0.000 0.896 9 E CA -0.291 56.234 56.400 0.209 0.000 0.766 9 E CB 1.374 31.222 29.700 0.247 0.000 1.142 9 E HN 0.647 nan 8.360 nan 0.000 0.408 10 Q N 1.873 121.823 119.800 0.250 0.000 2.394 10 Q HA 0.694 5.034 4.340 -0.001 0.000 0.273 10 Q C -1.328 174.823 176.000 0.252 0.000 1.089 10 Q CA -1.311 54.596 55.803 0.174 0.000 0.812 10 Q CB 2.720 31.474 28.738 0.026 0.000 1.353 10 Q HN 0.376 nan 8.270 nan 0.000 0.438 11 V N 1.762 121.714 119.914 0.063 0.000 2.686 11 V HA 0.446 4.565 4.120 -0.001 0.000 0.306 11 V C -1.010 174.949 176.094 -0.224 0.000 1.065 11 V CA -0.828 61.356 62.300 -0.193 0.000 0.894 11 V CB 2.065 33.658 31.823 -0.384 0.000 1.004 11 V HN 0.627 nan 8.190 nan 0.000 0.424 12 K N 3.877 124.149 120.400 -0.214 0.000 2.502 12 K HA 0.551 4.871 4.320 -0.001 0.000 0.254 12 K C -1.267 175.187 176.600 -0.243 0.000 0.947 12 K CA -0.757 55.453 56.287 -0.129 0.000 0.834 12 K CB 1.645 34.196 32.500 0.085 0.000 1.112 12 K HN 0.736 nan 8.250 nan 0.000 0.427 13 H N 2.986 122.116 119.070 0.100 0.000 2.623 13 H HA 0.199 4.754 4.556 -0.000 0.000 0.299 13 H C -0.549 174.945 175.328 0.276 0.000 1.052 13 H CA -0.334 55.825 56.048 0.186 0.000 1.231 13 H CB 0.997 30.937 29.762 0.297 0.000 1.389 13 H HN 0.560 nan 8.280 nan 0.000 0.469 14 E N 2.019 122.363 120.200 0.240 0.000 2.195 14 E HA 0.445 4.795 4.350 -0.001 0.000 0.271 14 E C -0.681 176.070 176.600 0.251 0.000 0.923 14 E CA -0.793 55.724 56.400 0.194 0.000 0.790 14 E CB 1.925 31.718 29.700 0.156 0.000 1.155 14 E HN 0.380 nan 8.360 nan 0.000 0.402 15 c N 2.623 121.268 118.600 0.077 0.000 2.344 15 c HA 0.311 4.880 4.570 -0.001 0.000 0.326 15 c C -0.505 173.327 174.090 -0.430 0.000 1.201 15 c CA -0.677 55.612 56.329 -0.066 0.000 1.410 15 c CB -0.189 42.293 42.510 -0.046 0.000 2.070 15 c HN 0.689 nan 8.230 nan 0.000 0.445 16 H N 2.659 121.513 119.070 -0.361 0.000 2.504 16 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 16 H C -0.961 174.024 175.328 -0.571 0.000 1.055 16 H CA -0.032 55.814 56.048 -0.337 0.000 1.231 16 H CB 1.067 30.767 29.762 -0.103 0.000 1.417 16 H HN 0.499 nan 8.280 nan 0.000 0.472 17 F N 3.144 122.979 119.950 -0.190 0.000 2.436 17 F HA 0.327 4.854 4.527 -0.000 0.000 0.340 17 F C -0.298 175.263 175.800 -0.398 0.000 1.113 17 F CA -0.757 57.141 58.000 -0.171 0.000 1.022 17 F CB 0.875 39.806 39.000 -0.116 0.000 1.128 17 F HN 0.328 nan 8.300 nan 0.000 0.466 18 F N 0.867 120.912 119.950 0.158 0.000 2.507 18 F HA 0.366 4.892 4.527 -0.001 0.000 0.325 18 F C 0.205 176.048 175.800 0.072 0.000 1.116 18 F CA -1.576 56.484 58.000 0.102 0.000 0.930 18 F CB 1.396 40.432 39.000 0.060 0.000 1.146 18 F HN 0.542 nan 8.300 nan 0.000 0.447 19 N N 2.555 121.377 118.700 0.204 0.000 2.641 19 N HA -0.160 4.580 4.740 -0.001 0.000 0.267 19 N C 0.639 176.199 175.510 0.084 0.000 1.087 19 N CA 0.316 53.441 53.050 0.125 0.000 0.731 19 N CB -0.617 37.940 38.487 0.116 0.000 0.886 19 N HN 1.213 nan 8.380 nan 0.000 0.547 20 G N 0.500 109.339 108.800 0.065 0.000 2.557 20 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.292 20 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.292 20 G C 0.582 175.387 174.900 -0.158 0.000 1.162 20 G CA 1.188 46.282 45.100 -0.010 0.000 0.964 20 G HN 0.980 nan 8.290 nan 0.000 0.541 21 T N -2.405 112.054 114.554 -0.159 0.000 3.145 21 T HA 0.504 4.854 4.350 -0.001 0.000 0.281 21 T C 1.332 176.043 174.700 0.019 0.000 1.003 21 T CA 0.946 62.977 62.100 -0.115 0.000 0.901 21 T CB 1.006 69.731 68.868 -0.240 0.000 1.112 21 T HN 0.410 nan 8.240 nan 0.000 0.535 22 E N 1.848 122.071 120.200 0.039 0.000 2.085 22 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 22 E C 0.898 177.539 176.600 0.069 0.000 0.994 22 E CA 0.965 57.395 56.400 0.050 0.000 0.801 22 E CB 0.153 29.884 29.700 0.052 0.000 0.743 22 E HN 0.452 nan 8.360 nan 0.000 0.453 23 R N 0.158 120.731 120.500 0.122 0.000 2.513 23 R HA 0.403 4.742 4.340 -0.001 0.000 0.301 23 R C -1.459 174.980 176.300 0.232 0.000 0.968 23 R CA -0.332 55.845 56.100 0.128 0.000 0.872 23 R CB 1.619 31.958 30.300 0.066 0.000 1.177 23 R HN -0.174 nan 8.270 nan 0.000 0.444 24 V N 4.381 124.380 119.914 0.143 0.000 2.789 24 V HA 0.552 4.672 4.120 -0.001 0.000 0.311 24 V C -0.460 175.697 176.094 0.105 0.000 1.073 24 V CA -0.891 61.453 62.300 0.074 0.000 0.921 24 V CB 2.259 34.059 31.823 -0.038 0.000 1.009 24 V HN 0.649 nan 8.190 nan 0.000 0.426 25 R N 3.226 123.810 120.500 0.139 0.000 2.476 25 R HA 0.522 4.862 4.340 -0.001 0.000 0.305 25 R C -1.946 174.494 176.300 0.232 0.000 0.965 25 R CA -0.495 55.706 56.100 0.168 0.000 0.867 25 R CB 1.492 31.889 30.300 0.161 0.000 1.176 25 R HN 0.611 nan 8.270 nan 0.000 0.447 26 F N 5.921 125.944 119.950 0.122 0.000 2.420 26 F HA 0.500 5.027 4.527 0.000 0.000 0.342 26 F C -1.485 174.453 175.800 0.231 0.000 1.113 26 F CA -0.751 57.370 58.000 0.202 0.000 1.059 26 F CB 0.909 40.054 39.000 0.242 0.000 1.128 26 F HN 0.355 nan 8.300 nan 0.000 0.475 27 L N 5.556 126.416 121.223 -0.605 0.000 2.376 27 L HA 0.320 4.660 4.340 -0.001 0.000 0.275 27 L C -1.414 175.040 176.870 -0.693 0.000 0.987 27 L CA -0.780 53.755 54.840 -0.508 0.000 0.828 27 L CB 1.887 43.865 42.059 -0.135 0.000 1.249 27 L HN 0.513 nan 8.230 nan 0.000 0.409 28 D N 3.486 123.590 120.400 -0.493 0.000 2.454 28 D HA 0.325 4.964 4.640 -0.001 0.000 0.225 28 D C -0.600 175.703 176.300 0.005 0.000 1.081 28 D CA -0.307 53.601 54.000 -0.152 0.000 0.864 28 D CB 0.676 41.590 40.800 0.190 0.000 1.040 28 D HN 0.300 nan 8.370 nan 0.000 0.517 29 R N 2.861 123.251 120.500 -0.184 0.000 2.445 29 R HA 0.499 4.838 4.340 -0.001 0.000 0.308 29 R C -0.889 175.070 176.300 -0.567 0.000 0.961 29 R CA -0.821 55.120 56.100 -0.265 0.000 0.862 29 R CB 1.449 31.644 30.300 -0.175 0.000 1.144 29 R HN 0.307 nan 8.270 nan 0.000 0.447 30 Y N 2.130 122.041 120.300 -0.650 0.000 2.364 30 Y HA 0.473 5.023 4.550 -0.001 0.000 0.340 30 Y C -0.559 174.699 175.900 -1.071 0.000 0.975 30 Y CA -0.836 56.882 58.100 -0.637 0.000 1.089 30 Y CB 1.315 39.440 38.460 -0.558 0.000 1.192 30 Y HN 0.395 nan 8.280 nan 0.000 0.454 31 F N 1.882 121.823 119.950 -0.015 0.000 2.563 31 F HA 0.394 4.921 4.527 -0.001 0.000 0.316 31 F C -1.091 175.012 175.800 0.505 0.000 1.076 31 F CA -1.543 56.581 58.000 0.206 0.000 0.921 31 F CB 1.336 40.407 39.000 0.117 0.000 1.209 31 F HN 0.316 nan 8.300 nan 0.000 0.462 32 Y N 4.218 124.875 120.300 0.594 0.000 2.402 32 Y HA 0.451 5.001 4.550 -0.001 0.000 0.332 32 Y C 0.538 176.610 175.900 0.288 0.000 0.960 32 Y CA -0.601 57.687 58.100 0.313 0.000 1.228 32 Y CB -0.428 38.160 38.460 0.214 0.000 1.120 32 Y HN 0.728 nan 8.280 nan 0.000 0.491 33 H N 2.167 121.179 119.070 -0.097 0.000 1.452 33 H HA -0.298 4.258 4.556 -0.001 0.000 0.090 33 H C 0.393 175.739 175.328 0.031 0.000 0.624 33 H CA 1.685 57.651 56.048 -0.137 0.000 1.901 33 H CB -0.825 28.778 29.762 -0.264 0.000 2.257 33 H HN 0.761 nan 8.280 nan 0.000 0.961 34 Q N 1.773 121.700 119.800 0.213 0.000 2.247 34 Q HA 0.210 4.550 4.340 -0.001 0.000 0.211 34 Q C -0.405 175.774 176.000 0.297 0.000 0.861 34 Q CA 0.175 56.072 55.803 0.155 0.000 0.949 34 Q CB 0.626 29.408 28.738 0.073 0.000 1.115 34 Q HN 0.348 nan 8.270 nan 0.000 0.507 35 E N 2.673 123.093 120.200 0.366 0.000 2.052 35 E HA 0.095 4.445 4.350 -0.001 0.000 0.283 35 E C -0.906 175.954 176.600 0.434 0.000 1.071 35 E CA -0.125 56.504 56.400 0.380 0.000 0.851 35 E CB 0.829 30.734 29.700 0.342 0.000 1.066 35 E HN 0.124 nan 8.360 nan 0.000 0.396 36 E N 2.926 123.309 120.200 0.305 0.000 2.324 36 E HA -0.044 4.306 4.350 -0.001 0.000 0.271 36 E C -0.352 176.248 176.600 -0.000 0.000 1.028 36 E CA -0.001 56.295 56.400 -0.173 0.000 0.890 36 E CB 0.401 29.929 29.700 -0.287 0.000 1.004 36 E HN 0.689 nan 8.360 nan 0.000 0.431 37 Y N 2.488 122.760 120.300 -0.047 0.000 2.467 37 Y HA 0.428 4.978 4.550 -0.001 0.000 0.259 37 Y C -0.337 175.564 175.900 0.002 0.000 1.084 37 Y CA -0.447 57.659 58.100 0.010 0.000 1.275 37 Y CB 0.646 39.129 38.460 0.039 0.000 1.208 37 Y HN 0.129 nan 8.280 nan 0.000 0.511 38 V N 2.151 121.949 119.914 -0.192 0.000 3.048 38 V HA 0.610 4.729 4.120 -0.001 0.000 0.303 38 V C -1.142 175.003 176.094 0.086 0.000 1.214 38 V CA -1.150 61.159 62.300 0.015 0.000 0.984 38 V CB 2.550 34.410 31.823 0.061 0.000 1.054 38 V HN 0.429 nan 8.190 nan 0.000 0.430 39 R N 2.276 122.914 120.500 0.231 0.000 2.663 39 R HA 0.700 5.039 4.340 -0.001 0.000 0.267 39 R C -2.177 174.214 176.300 0.152 0.000 1.038 39 R CA -0.709 55.519 56.100 0.213 0.000 0.886 39 R CB 1.737 32.035 30.300 -0.002 0.000 1.249 39 R HN 0.569 nan 8.270 nan 0.000 0.463 40 F N 2.281 122.109 119.950 -0.204 0.000 2.426 40 F HA 0.446 4.973 4.527 -0.001 0.000 0.348 40 F C -1.084 174.532 175.800 -0.307 0.000 1.124 40 F CA -0.602 57.074 58.000 -0.540 0.000 1.008 40 F CB 1.736 40.126 39.000 -1.017 0.000 1.139 40 F HN 0.656 nan 8.300 nan 0.000 0.452 41 D N 3.549 123.465 120.400 -0.805 0.000 2.425 41 D HA 0.151 4.791 4.640 -0.001 0.000 0.240 41 D C 0.824 176.712 176.300 -0.686 0.000 1.080 41 D CA -0.113 53.579 54.000 -0.514 0.000 0.836 41 D CB 1.986 42.591 40.800 -0.326 0.000 1.125 41 D HN 0.606 nan 8.370 nan 0.000 0.525 42 S N 2.774 118.316 115.700 -0.262 0.000 2.420 42 S HA -0.208 4.261 4.470 -0.001 0.000 0.237 42 S C 1.122 175.651 174.600 -0.118 0.000 1.023 42 S CA 0.920 59.096 58.200 -0.040 0.000 0.991 42 S CB 0.006 63.376 63.200 0.283 0.000 0.792 42 S HN 0.459 nan 8.310 nan 0.000 0.488 43 D N 0.882 121.199 120.400 -0.139 0.000 2.264 43 D HA 0.053 4.693 4.640 -0.001 0.000 0.208 43 D C 1.853 178.064 176.300 -0.148 0.000 0.966 43 D CA 0.626 54.556 54.000 -0.118 0.000 0.864 43 D CB -0.028 40.703 40.800 -0.115 0.000 0.933 43 D HN 0.414 nan 8.370 nan 0.000 0.499 44 V N -0.790 118.981 119.914 -0.238 0.000 2.672 44 V HA 0.201 4.321 4.120 -0.001 0.000 0.242 44 V C 1.852 177.805 176.094 -0.235 0.000 1.059 44 V CA 1.108 63.273 62.300 -0.225 0.000 1.081 44 V CB 0.237 31.909 31.823 -0.252 0.000 0.752 44 V HN 0.326 nan 8.190 nan 0.000 0.472 45 G N 0.257 108.814 108.800 -0.406 0.000 2.175 45 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 45 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 45 G C -0.018 174.820 174.900 -0.103 0.000 0.982 45 G CA 0.324 45.291 45.100 -0.222 0.000 0.641 45 G HN 0.528 nan 8.290 nan 0.000 0.527 46 E N -1.752 118.258 120.200 -0.318 0.000 2.416 46 E HA 0.445 4.795 4.350 -0.001 0.000 0.280 46 E C -1.191 175.388 176.600 -0.035 0.000 1.055 46 E CA -1.071 55.362 56.400 0.055 0.000 0.825 46 E CB 1.105 30.876 29.700 0.118 0.000 1.312 46 E HN 0.106 nan 8.360 nan 0.000 0.452 47 Y N 0.974 121.462 120.300 0.312 0.000 2.411 47 Y HA 0.232 4.781 4.550 -0.001 0.000 0.333 47 Y C 0.528 176.498 175.900 0.118 0.000 1.186 47 Y CA 0.334 58.598 58.100 0.273 0.000 1.381 47 Y CB 0.665 39.366 38.460 0.401 0.000 1.273 47 Y HN 0.037 nan 8.280 nan 0.000 0.546 48 R N 1.637 122.263 120.500 0.211 0.000 2.564 48 R HA 0.564 4.904 4.340 -0.001 0.000 0.284 48 R C -1.042 175.316 176.300 0.098 0.000 1.031 48 R CA -1.127 55.035 56.100 0.103 0.000 0.904 48 R CB 1.836 32.150 30.300 0.023 0.000 1.199 48 R HN 0.740 nan 8.270 nan 0.000 0.443 49 A N 2.070 124.930 122.820 0.067 0.000 2.477 49 A HA 0.257 4.576 4.320 -0.001 0.000 0.246 49 A C 1.066 178.680 177.584 0.049 0.000 1.078 49 A CA -0.299 51.774 52.037 0.059 0.000 0.770 49 A CB 0.481 19.502 19.000 0.035 0.000 1.011 49 A HN 0.505 nan 8.150 nan 0.000 0.494 50 V N 1.957 121.906 119.914 0.058 0.000 2.992 50 V HA 0.067 4.186 4.120 -0.001 0.000 0.250 50 V C 1.272 177.405 176.094 0.065 0.000 1.090 50 V CA 1.864 64.191 62.300 0.045 0.000 1.101 50 V CB -0.666 31.171 31.823 0.022 0.000 0.743 50 V HN 1.081 nan 8.190 nan 0.000 0.468 51 T N -4.611 109.998 114.554 0.092 0.000 2.864 51 T HA 0.373 4.723 4.350 -0.001 0.000 0.299 51 T C 0.534 175.269 174.700 0.058 0.000 1.166 51 T CA -0.559 61.590 62.100 0.083 0.000 1.007 51 T CB 2.272 71.211 68.868 0.118 0.000 1.219 51 T HN -0.112 nan 8.240 nan 0.000 0.506 52 E N 0.399 120.616 120.200 0.029 0.000 2.130 52 E HA -0.073 4.276 4.350 -0.001 0.000 0.196 52 E C 2.001 178.584 176.600 -0.028 0.000 0.998 52 E CA 1.039 57.438 56.400 -0.001 0.000 0.806 52 E CB -0.459 29.235 29.700 -0.009 0.000 0.738 52 E HN 0.656 nan 8.360 nan 0.000 0.459 53 L N -0.280 120.923 121.223 -0.033 0.000 2.189 53 L HA -0.173 4.166 4.340 -0.001 0.000 0.214 53 L C 2.146 178.925 176.870 -0.151 0.000 1.097 53 L CA 1.365 56.130 54.840 -0.126 0.000 0.764 53 L CB -0.361 41.600 42.059 -0.164 0.000 0.900 53 L HN 0.152 nan 8.230 nan 0.000 0.436 54 G N -1.520 107.287 108.800 0.013 0.000 3.088 54 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.217 54 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.217 54 G C 1.544 176.419 174.900 -0.042 0.000 1.159 54 G CA -0.273 44.886 45.100 0.097 0.000 0.760 54 G HN 0.180 nan 8.290 nan 0.000 0.550 55 R N 0.937 121.403 120.500 -0.057 0.000 2.083 55 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 55 R C -0.317 175.906 176.300 -0.130 0.000 1.137 55 R CA 1.591 57.649 56.100 -0.070 0.000 0.951 55 R CB -0.729 29.540 30.300 -0.052 0.000 0.851 55 R HN 0.236 nan 8.270 nan 0.000 0.434 56 P HA -0.166 nan 4.420 nan 0.000 0.216 56 P C 0.365 177.473 177.300 -0.319 0.000 1.153 56 P CA 1.547 64.523 63.100 -0.207 0.000 0.858 56 P CB -0.076 31.494 31.700 -0.217 0.000 0.789 57 D N -0.760 119.340 120.400 -0.501 0.000 2.084 57 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 57 D C 2.056 177.776 176.300 -0.967 0.000 0.985 57 D CA 1.552 54.900 54.000 -1.087 0.000 0.826 57 D CB -0.790 39.110 40.800 -1.500 0.000 0.978 57 D HN 0.031 nan 8.370 nan 0.000 0.456 58 A N 1.564 124.106 122.820 -0.463 0.000 1.884 58 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 58 A C 2.101 179.672 177.584 -0.021 0.000 1.197 58 A CA 1.931 53.917 52.037 -0.085 0.000 0.637 58 A CB -0.745 18.278 19.000 0.038 0.000 0.827 58 A HN 0.247 nan 8.150 nan 0.000 0.450 59 E N -1.976 118.188 120.200 -0.060 0.000 2.051 59 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 59 E C 1.990 178.613 176.600 0.039 0.000 0.991 59 E CA 1.549 57.950 56.400 0.002 0.000 0.799 59 E CB -0.335 29.358 29.700 -0.011 0.000 0.748 59 E HN 0.781 nan 8.360 nan 0.000 0.449 60 Y N 0.356 120.557 120.300 -0.166 0.000 2.163 60 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 60 Y C 1.804 177.737 175.900 0.054 0.000 1.136 60 Y CA 1.328 59.366 58.100 -0.103 0.000 1.147 60 Y CB -0.309 38.032 38.460 -0.198 0.000 0.987 60 Y HN 0.107 nan 8.280 nan 0.000 0.509 61 W N 0.809 121.986 121.300 -0.204 0.000 2.355 61 W HA -0.170 4.491 4.660 0.002 0.000 0.309 61 W C 2.092 178.534 176.519 -0.129 0.000 1.206 61 W CA 1.217 58.373 57.345 -0.314 0.000 1.284 61 W CB -1.541 27.644 29.460 -0.459 0.000 1.145 61 W HN 0.150 nan 8.180 nan 0.000 0.502 62 N N -0.014 118.831 118.700 0.242 0.000 2.430 62 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 62 N C 1.556 177.126 175.510 0.101 0.000 1.032 62 N CA 1.251 54.432 53.050 0.220 0.000 0.893 62 N CB -0.682 37.931 38.487 0.210 0.000 0.957 62 N HN -0.050 nan 8.380 nan 0.000 0.442 63 S N 0.148 115.867 115.700 0.032 0.000 2.720 63 S HA 0.048 4.518 4.470 -0.001 0.000 0.222 63 S C -0.071 174.507 174.600 -0.037 0.000 0.958 63 S CA 0.083 58.282 58.200 -0.002 0.000 0.943 63 S CB -0.112 63.086 63.200 -0.004 0.000 0.779 63 S HN 0.274 nan 8.310 nan 0.000 0.526 64 Q N 0.582 120.362 119.800 -0.034 0.000 2.616 64 Q HA 0.297 4.637 4.340 -0.001 0.000 0.250 64 Q C 0.258 176.255 176.000 -0.005 0.000 0.991 64 Q CA -0.383 55.393 55.803 -0.045 0.000 0.707 64 Q CB 1.392 30.064 28.738 -0.110 0.000 1.247 64 Q HN 0.178 nan 8.270 nan 0.000 0.491 65 K N 1.129 121.534 120.400 0.008 0.000 2.160 65 K HA -0.221 4.098 4.320 -0.001 0.000 0.206 65 K C 1.166 177.768 176.600 0.003 0.000 1.047 65 K CA 1.831 58.129 56.287 0.019 0.000 0.930 65 K CB 0.141 32.652 32.500 0.018 0.000 0.720 65 K HN 0.646 nan 8.250 nan 0.000 0.450 66 D N 1.234 121.626 120.400 -0.013 0.000 2.144 66 D HA -0.192 4.448 4.640 -0.001 0.000 0.199 66 D C 1.990 178.264 176.300 -0.043 0.000 0.984 66 D CA 0.892 54.875 54.000 -0.027 0.000 0.834 66 D CB -0.285 40.496 40.800 -0.031 0.000 0.955 66 D HN 0.097 nan 8.370 nan 0.000 0.465 67 L N 0.748 121.944 121.223 -0.046 0.000 2.044 67 L HA 0.009 4.349 4.340 -0.001 0.000 0.205 67 L C 2.397 179.240 176.870 -0.046 0.000 1.075 67 L CA 1.202 56.003 54.840 -0.065 0.000 0.747 67 L CB -0.781 41.231 42.059 -0.079 0.000 0.903 67 L HN -0.024 nan 8.230 nan 0.000 0.435 68 L N -0.536 120.696 121.223 0.015 0.000 2.093 68 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 68 L C 2.574 179.442 176.870 -0.003 0.000 1.085 68 L CA 1.495 56.363 54.840 0.047 0.000 0.755 68 L CB -0.562 41.577 42.059 0.134 0.000 0.904 68 L HN 0.448 nan 8.230 nan 0.000 0.435 69 E N -0.086 120.111 120.200 -0.006 0.000 2.085 69 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 69 E C 2.199 178.766 176.600 -0.056 0.000 0.994 69 E CA 1.291 57.683 56.400 -0.013 0.000 0.801 69 E CB 0.060 29.752 29.700 -0.014 0.000 0.743 69 E HN 0.483 nan 8.360 nan 0.000 0.453 70 Q N -0.154 119.591 119.800 -0.093 0.000 2.050 70 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 70 Q C 2.165 178.033 176.000 -0.221 0.000 0.980 70 Q CA 1.100 56.819 55.803 -0.140 0.000 0.840 70 Q CB 0.105 28.754 28.738 -0.147 0.000 0.898 70 Q HN 0.093 nan 8.270 nan 0.000 0.424 71 K N 0.444 120.662 120.400 -0.303 0.000 2.097 71 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 71 K C 1.943 178.321 176.600 -0.370 0.000 1.050 71 K CA 0.988 56.938 56.287 -0.561 0.000 0.938 71 K CB -0.222 31.590 32.500 -1.147 0.000 0.718 71 K HN 0.182 nan 8.250 nan 0.000 0.442 72 R N 0.317 120.751 120.500 -0.109 0.000 2.237 72 R HA 0.007 4.347 4.340 -0.001 0.000 0.219 72 R C 1.768 178.097 176.300 0.049 0.000 1.080 72 R CA 0.886 57.064 56.100 0.130 0.000 0.995 72 R CB -0.051 30.338 30.300 0.149 0.000 0.875 72 R HN 0.109 nan 8.270 nan 0.000 0.462 73 A N 0.236 123.029 122.820 -0.045 0.000 2.348 73 A HA 0.312 4.632 4.320 -0.001 0.000 0.224 73 A C 2.023 179.554 177.584 -0.088 0.000 1.227 73 A CA 0.485 52.495 52.037 -0.043 0.000 0.885 73 A CB 0.096 19.066 19.000 -0.049 0.000 0.933 73 A HN 0.270 nan 8.150 nan 0.000 0.506 74 A N 0.585 123.281 122.820 -0.206 0.000 1.917 74 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 74 A C 2.254 179.745 177.584 -0.155 0.000 1.182 74 A CA 2.253 54.071 52.037 -0.365 0.000 0.633 74 A CB -1.365 16.972 19.000 -1.105 0.000 0.819 74 A HN 1.197 nan 8.150 nan 0.000 0.448 75 V N -1.928 117.963 119.914 -0.039 0.000 2.546 75 V HA -0.275 3.845 4.120 -0.001 0.000 0.254 75 V C 1.569 177.707 176.094 0.072 0.000 1.076 75 V CA 2.542 64.880 62.300 0.063 0.000 1.087 75 V CB -0.776 31.107 31.823 0.100 0.000 0.674 75 V HN 0.492 nan 8.190 nan 0.000 0.470 76 D N 0.953 121.383 120.400 0.051 0.000 2.468 76 D HA -0.025 4.614 4.640 -0.001 0.000 0.243 76 D C 2.519 178.874 176.300 0.091 0.000 0.994 76 D CA 2.100 56.142 54.000 0.071 0.000 0.932 76 D CB -0.531 40.298 40.800 0.048 0.000 1.078 76 D HN 0.685 nan 8.370 nan 0.000 0.473 77 T N -1.606 112.976 114.554 0.046 0.000 2.962 77 T HA -0.153 4.197 4.350 -0.001 0.000 0.270 77 T C 1.811 176.565 174.700 0.090 0.000 1.088 77 T CA 0.823 62.943 62.100 0.033 0.000 1.127 77 T CB -0.157 68.687 68.868 -0.039 0.000 0.883 77 T HN 0.105 nan 8.240 nan 0.000 0.493 78 Y N -0.003 120.262 120.300 -0.058 0.000 2.583 78 Y HA 0.298 4.847 4.550 -0.001 0.000 0.270 78 Y C 2.534 178.514 175.900 0.132 0.000 1.113 78 Y CA -0.593 57.490 58.100 -0.028 0.000 1.307 78 Y CB -0.334 38.006 38.460 -0.200 0.000 1.369 78 Y HN 0.225 nan 8.280 nan 0.000 0.506 79 c N 1.610 120.230 118.600 0.034 0.000 2.491 79 c HA -0.130 4.440 4.570 -0.001 0.000 0.283 79 c C 2.676 176.980 174.090 0.357 0.000 1.238 79 c CA 1.667 58.064 56.329 0.115 0.000 1.735 79 c CB -1.239 41.322 42.510 0.085 0.000 2.080 79 c HN 0.521 nan 8.230 nan 0.000 0.463 80 R N -0.451 120.233 120.500 0.307 0.000 2.127 80 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 80 R C 2.378 178.786 176.300 0.180 0.000 1.134 80 R CA 1.336 57.590 56.100 0.257 0.000 0.975 80 R CB -0.592 29.801 30.300 0.156 0.000 0.865 80 R HN 0.719 nan 8.270 nan 0.000 0.447 81 H N 0.862 119.987 119.070 0.093 0.000 2.293 81 H HA -0.066 4.490 4.556 -0.001 0.000 0.300 81 H C 1.338 176.690 175.328 0.039 0.000 1.082 81 H CA 1.578 57.662 56.048 0.059 0.000 1.308 81 H CB 0.157 29.950 29.762 0.052 0.000 1.375 81 H HN 0.130 nan 8.280 nan 0.000 0.495 82 N N 0.280 119.031 118.700 0.085 0.000 2.244 82 N HA -0.157 4.583 4.740 -0.001 0.000 0.183 82 N C 1.910 177.361 175.510 -0.099 0.000 1.016 82 N CA 0.848 53.890 53.050 -0.013 0.000 0.866 82 N CB -0.803 37.665 38.487 -0.032 0.000 0.980 82 N HN 0.448 nan 8.380 nan 0.000 0.430 83 Y N 1.450 121.627 120.300 -0.205 0.000 2.128 83 Y HA -0.156 4.394 4.550 -0.001 0.000 0.284 83 Y C 2.383 178.088 175.900 -0.325 0.000 1.154 83 Y CA 1.984 59.846 58.100 -0.397 0.000 1.149 83 Y CB -0.643 37.456 38.460 -0.602 0.000 0.976 83 Y HN 0.041 nan 8.280 nan 0.000 0.505 84 G N -0.625 108.148 108.800 -0.045 0.000 2.446 84 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 84 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 84 G C 1.685 176.450 174.900 -0.225 0.000 1.168 84 G CA 1.502 46.532 45.100 -0.115 0.000 0.771 84 G HN 0.365 nan 8.290 nan 0.000 0.551 85 V N 1.129 120.882 119.914 -0.269 0.000 2.343 85 V HA -0.027 4.093 4.120 -0.001 0.000 0.247 85 V C 2.858 178.815 176.094 -0.229 0.000 1.051 85 V CA 2.022 64.199 62.300 -0.206 0.000 1.036 85 V CB -0.714 31.008 31.823 -0.167 0.000 0.654 85 V HN 0.466 nan 8.190 nan 0.000 0.451 86 G N -1.269 107.285 108.800 -0.410 0.000 3.088 86 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.217 86 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.217 86 G C 1.264 175.501 174.900 -1.105 0.000 1.159 86 G CA 0.465 45.010 45.100 -0.926 0.000 0.760 86 G HN 0.549 nan 8.290 nan 0.000 0.550 87 E N 1.677 121.441 120.200 -0.726 0.000 2.086 87 E HA -0.278 4.071 4.350 -0.001 0.000 0.200 87 E C 2.656 178.965 176.600 -0.485 0.000 1.012 87 E CA 1.958 57.967 56.400 -0.652 0.000 0.812 87 E CB -0.148 29.260 29.700 -0.487 0.000 0.743 87 E HN 0.473 nan 8.360 nan 0.000 0.453 88 S N 0.023 115.499 115.700 -0.373 0.000 2.400 88 S HA -0.197 4.272 4.470 -0.001 0.000 0.232 88 S C 1.646 176.174 174.600 -0.118 0.000 1.025 88 S CA 1.366 59.461 58.200 -0.175 0.000 0.993 88 S CB -0.694 62.482 63.200 -0.040 0.000 0.808 88 S HN 0.520 nan 8.310 nan 0.000 0.478 89 F N 1.381 121.234 119.950 -0.162 0.000 2.653 89 F HA 0.501 5.027 4.527 -0.001 0.000 0.304 89 F C 1.445 177.104 175.800 -0.236 0.000 1.092 89 F CA -0.009 57.864 58.000 -0.211 0.000 1.279 89 F CB -0.405 38.429 39.000 -0.276 0.000 1.044 89 F HN 0.332 nan 8.300 nan 0.000 0.564 90 T N -3.308 111.031 114.554 -0.359 0.000 3.447 90 T HA 0.132 4.482 4.350 -0.001 0.000 0.218 90 T C 1.570 176.294 174.700 0.040 0.000 0.972 90 T CA 0.855 62.914 62.100 -0.068 0.000 1.264 90 T CB -0.786 67.985 68.868 -0.161 0.000 1.284 90 T HN -0.055 nan 8.240 nan 0.000 0.361 91 V N 2.765 122.574 119.914 -0.175 0.000 2.282 91 V HA -0.185 3.934 4.120 -0.001 0.000 0.249 91 V C 2.577 178.661 176.094 -0.017 0.000 1.057 91 V CA 2.281 64.506 62.300 -0.126 0.000 1.032 91 V CB -0.982 30.630 31.823 -0.351 0.000 0.645 91 V HN 0.593 nan 8.190 nan 0.000 0.447 92 Q N -0.549 119.213 119.800 -0.063 0.000 2.365 92 Q HA 0.056 4.395 4.340 -0.001 0.000 0.203 92 Q C 1.099 177.144 176.000 0.074 0.000 0.929 92 Q CA -0.172 55.632 55.803 0.001 0.000 0.948 92 Q CB 0.005 28.721 28.738 -0.037 0.000 1.043 92 Q HN 0.510 nan 8.270 nan 0.000 0.505 93 R N 1.794 122.374 120.500 0.133 0.000 2.489 93 R HA 0.133 4.472 4.340 -0.001 0.000 0.287 93 R C -0.775 175.726 176.300 0.335 0.000 1.053 93 R CA 0.322 56.532 56.100 0.184 0.000 1.036 93 R CB 0.451 30.814 30.300 0.105 0.000 0.966 93 R HN 0.043 nan 8.270 nan 0.000 0.432 94 R N 3.496 124.157 120.500 0.268 0.000 2.515 94 R HA 0.347 4.687 4.340 -0.001 0.000 0.291 94 R C -1.551 174.924 176.300 0.291 0.000 1.046 94 R CA -0.811 55.484 56.100 0.325 0.000 0.914 94 R CB 2.413 32.854 30.300 0.235 0.000 1.191 94 R HN 0.302 nan 8.270 nan 0.000 0.435 95 V N 4.138 124.264 119.914 0.353 0.000 2.482 95 V HA 0.254 4.374 4.120 -0.001 0.000 0.295 95 V C -0.569 175.642 176.094 0.194 0.000 1.026 95 V CA -1.158 61.263 62.300 0.201 0.000 0.856 95 V CB 1.019 32.935 31.823 0.154 0.000 1.001 95 V HN 0.663 nan 8.190 nan 0.000 0.424 96 Y N 5.736 126.120 120.300 0.139 0.000 2.480 96 Y HA 0.621 5.170 4.550 -0.001 0.000 0.338 96 Y C -2.217 173.707 175.900 0.040 0.000 1.220 96 Y CA -2.751 55.391 58.100 0.070 0.000 1.430 96 Y CB -0.114 38.387 38.460 0.068 0.000 1.311 96 Y HN 0.442 nan 8.280 nan 0.000 0.575 97 P HA 0.116 nan 4.420 nan 0.000 0.277 97 P C -1.147 176.274 177.300 0.200 0.000 1.240 97 P CA -0.461 62.718 63.100 0.131 0.000 0.798 97 P CB 1.625 33.276 31.700 -0.081 0.000 0.979 98 E N 1.347 121.641 120.200 0.157 0.000 2.191 98 E HA 0.417 4.766 4.350 -0.001 0.000 0.278 98 E C -1.328 175.343 176.600 0.119 0.000 0.972 98 E CA -0.879 55.611 56.400 0.149 0.000 0.804 98 E CB 1.241 31.007 29.700 0.109 0.000 1.110 98 E HN 0.139 nan 8.360 nan 0.000 0.394 99 V N 3.480 123.452 119.914 0.096 0.000 2.540 99 V HA 0.443 4.562 4.120 -0.001 0.000 0.302 99 V C -0.480 175.667 176.094 0.088 0.000 1.035 99 V CA -0.641 61.698 62.300 0.065 0.000 0.873 99 V CB 2.070 33.898 31.823 0.007 0.000 0.992 99 V HN 0.778 nan 8.190 nan 0.000 0.428 100 T N 3.459 118.080 114.554 0.113 0.000 2.886 100 T HA 0.646 4.995 4.350 -0.001 0.000 0.292 100 T C -0.785 174.020 174.700 0.175 0.000 1.012 100 T CA -0.471 61.739 62.100 0.183 0.000 0.982 100 T CB 1.959 70.984 68.868 0.262 0.000 1.018 100 T HN 0.343 nan 8.240 nan 0.000 0.451 101 V N 4.346 124.378 119.914 0.198 0.000 2.555 101 V HA 0.825 4.945 4.120 -0.001 0.000 0.302 101 V C -1.280 174.938 176.094 0.207 0.000 1.038 101 V CA -0.776 61.596 62.300 0.120 0.000 0.887 101 V CB 1.170 33.115 31.823 0.203 0.000 0.991 101 V HN 0.961 nan 8.190 nan 0.000 0.434 102 Y N 3.206 123.516 120.300 0.017 0.000 2.573 102 Y HA 0.721 5.271 4.550 -0.001 0.000 0.328 102 Y C -3.388 172.396 175.900 -0.195 0.000 1.170 102 Y CA -2.949 55.120 58.100 -0.053 0.000 1.078 102 Y CB 1.147 39.619 38.460 0.020 0.000 1.341 102 Y HN 0.394 nan 8.280 nan 0.000 0.459 103 P HA 0.410 nan 4.420 nan 0.000 0.278 103 P C -0.162 177.149 177.300 0.019 0.000 1.238 103 P CA 0.151 63.127 63.100 -0.206 0.000 0.794 103 P CB 1.085 32.679 31.700 -0.177 0.000 0.955 114 L N 3.985 125.054 121.223 -0.256 0.000 2.275 114 L HA 0.563 4.903 4.340 -0.001 0.000 0.288 114 L C -0.973 175.642 176.870 -0.425 0.000 1.046 114 L CA -0.242 54.414 54.840 -0.306 0.000 0.805 114 L CB 1.063 43.002 42.059 -0.200 0.000 1.193 114 L HN 0.494 nan 8.230 nan 0.000 0.426 115 L N 5.613 126.486 121.223 -0.583 0.000 2.295 115 L HA 0.543 4.882 4.340 -0.001 0.000 0.285 115 L C -0.821 175.796 176.870 -0.421 0.000 1.035 115 L CA -0.786 53.642 54.840 -0.687 0.000 0.806 115 L CB 1.829 43.254 42.059 -1.058 0.000 1.214 115 L HN 0.315 nan 8.230 nan 0.000 0.426 116 V N 2.703 122.393 119.914 -0.373 0.000 2.417 116 V HA 0.234 4.353 4.120 -0.001 0.000 0.291 116 V C -0.345 175.621 176.094 -0.214 0.000 1.024 116 V CA -0.622 61.479 62.300 -0.333 0.000 0.861 116 V CB 1.767 33.146 31.823 -0.738 0.000 0.985 116 V HN 0.842 nan 8.190 nan 0.000 0.436 117 c N 4.928 123.567 118.600 0.065 0.000 2.264 117 c HA 0.619 5.188 4.570 -0.001 0.000 0.322 117 c C 0.626 174.689 174.090 -0.045 0.000 1.210 117 c CA -0.295 56.004 56.329 -0.049 0.000 1.539 117 c CB -0.023 42.315 42.510 -0.287 0.000 2.167 117 c HN 0.907 nan 8.230 nan 0.000 0.463 118 S N 4.572 120.270 115.700 -0.004 0.000 2.422 118 S HA 0.652 5.122 4.470 -0.001 0.000 0.298 118 S C -0.554 174.109 174.600 0.104 0.000 1.118 118 S CA -0.385 57.876 58.200 0.101 0.000 1.083 118 S CB 0.501 63.847 63.200 0.243 0.000 0.971 118 S HN 0.694 nan 8.310 nan 0.000 0.478 119 V N 7.412 127.402 119.914 0.126 0.000 2.357 119 V HA 0.517 4.637 4.120 -0.001 0.000 0.284 119 V C -0.098 176.186 176.094 0.318 0.000 1.018 119 V CA -0.879 61.518 62.300 0.162 0.000 0.841 119 V CB 1.195 33.055 31.823 0.062 0.000 0.991 119 V HN 0.848 nan 8.190 nan 0.000 0.437 120 N N 3.023 121.884 118.700 0.268 0.000 2.265 120 N HA 0.515 5.255 4.740 -0.001 0.000 0.300 120 N C 0.826 176.433 175.510 0.161 0.000 1.148 120 N CA -0.054 53.115 53.050 0.199 0.000 0.772 120 N CB 2.258 40.812 38.487 0.112 0.000 1.434 120 N HN 0.941 nan 8.380 nan 0.000 0.481 121 G N 0.745 109.558 108.800 0.022 0.000 2.153 121 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.252 121 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.252 121 G C -0.101 174.814 174.900 0.024 0.000 0.994 121 G CA 0.711 45.800 45.100 -0.019 0.000 0.698 121 G HN 0.591 nan 8.290 nan 0.000 0.521 122 F N -1.346 118.633 119.950 0.048 0.000 2.380 122 F HA 0.860 5.387 4.527 -0.001 0.000 0.321 122 F C -0.105 175.878 175.800 0.305 0.000 1.103 122 F CA -2.368 55.633 58.000 0.001 0.000 1.067 122 F CB 1.020 39.815 39.000 -0.342 0.000 1.265 122 F HN 0.164 nan 8.300 nan 0.000 0.517 123 Y N 2.013 122.577 120.300 0.440 0.000 2.474 123 Y HA 0.383 4.933 4.550 -0.001 0.000 0.326 123 Y C -2.850 173.404 175.900 0.591 0.000 1.160 123 Y CA -2.111 56.308 58.100 0.532 0.000 1.056 123 Y CB 2.171 40.862 38.460 0.385 0.000 1.330 123 Y HN 0.533 nan 8.280 nan 0.000 0.447 124 P HA 0.166 nan 4.420 nan 0.000 0.286 124 P C 0.417 177.575 177.300 -0.236 0.000 1.293 124 P CA 0.532 63.264 63.100 -0.612 0.000 0.770 124 P CB 0.947 32.382 31.700 -0.442 0.000 1.206 125 G N -0.123 108.242 108.800 -0.726 0.000 2.422 125 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 125 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 125 G C 0.606 175.313 174.900 -0.322 0.000 1.146 125 G CA 0.649 45.122 45.100 -1.044 0.000 0.769 125 G HN 0.711 nan 8.290 nan 0.000 0.547 126 S N -0.070 115.479 115.700 -0.253 0.000 2.629 126 S HA 0.397 4.867 4.470 -0.001 0.000 0.302 126 S C -0.276 174.233 174.600 -0.152 0.000 1.244 126 S CA -0.244 57.846 58.200 -0.183 0.000 1.098 126 S CB 0.711 63.799 63.200 -0.187 0.000 0.858 126 S HN 0.425 nan 8.310 nan 0.000 0.502 127 I N 1.154 121.650 120.570 -0.124 0.000 2.984 127 I HA 0.460 4.630 4.170 -0.001 0.000 0.303 127 I C -1.566 174.478 176.117 -0.123 0.000 1.381 127 I CA -0.626 60.594 61.300 -0.134 0.000 0.988 127 I CB 2.244 40.049 38.000 -0.326 0.000 1.307 127 I HN 0.851 nan 8.210 nan 0.000 0.460 128 E N 5.403 125.535 120.200 -0.113 0.000 2.218 128 E HA 0.598 4.948 4.350 -0.001 0.000 0.263 128 E C -2.063 174.482 176.600 -0.091 0.000 0.879 128 E CA -0.591 55.761 56.400 -0.079 0.000 0.762 128 E CB 1.980 31.653 29.700 -0.046 0.000 1.166 128 E HN 0.384 nan 8.360 nan 0.000 0.415 129 V N 5.307 125.169 119.914 -0.087 0.000 2.407 129 V HA 0.546 4.665 4.120 -0.001 0.000 0.291 129 V C -0.311 175.731 176.094 -0.087 0.000 1.018 129 V CA -0.731 61.498 62.300 -0.117 0.000 0.842 129 V CB 1.297 33.037 31.823 -0.138 0.000 0.996 129 V HN 0.675 nan 8.190 nan 0.000 0.426 130 R N 2.652 123.110 120.500 -0.071 0.000 2.807 130 R HA 0.570 4.909 4.340 -0.001 0.000 0.276 130 R C -1.713 174.570 176.300 -0.029 0.000 0.979 130 R CA -0.565 55.522 56.100 -0.021 0.000 0.928 130 R CB 2.468 32.803 30.300 0.058 0.000 1.191 130 R HN 0.619 nan 8.270 nan 0.000 0.471 131 W N 1.773 123.044 121.300 -0.049 0.000 2.478 131 W HA 0.462 5.122 4.660 -0.001 0.000 0.318 131 W C -0.802 175.628 176.519 -0.148 0.000 1.062 131 W CA -0.297 57.065 57.345 0.028 0.000 1.210 131 W CB 1.081 30.548 29.460 0.013 0.000 1.325 131 W HN 0.320 nan 8.180 nan 0.000 0.496 132 F N 2.320 122.508 119.950 0.396 0.000 2.551 132 F HA 0.511 5.037 4.527 -0.000 0.000 0.316 132 F C 0.034 175.946 175.800 0.188 0.000 1.089 132 F CA -1.385 56.745 58.000 0.217 0.000 0.915 132 F CB 2.025 41.094 39.000 0.115 0.000 1.186 132 F HN 0.106 nan 8.300 nan 0.000 0.456 133 R N 2.678 123.288 120.500 0.184 0.000 2.371 133 R HA 0.331 4.671 4.340 -0.001 0.000 0.312 133 R C -0.701 175.578 176.300 -0.035 0.000 0.980 133 R CA -0.400 55.643 56.100 -0.095 0.000 0.867 133 R CB 0.265 30.471 30.300 -0.157 0.000 1.163 133 R HN 0.781 nan 8.270 nan 0.000 0.492 134 N N 3.204 121.871 118.700 -0.054 0.000 2.714 134 N HA -0.200 4.540 4.740 -0.001 0.000 0.253 134 N C 0.599 176.141 175.510 0.053 0.000 1.024 134 N CA 1.619 54.661 53.050 -0.014 0.000 0.726 134 N CB -1.054 37.407 38.487 -0.044 0.000 0.908 134 N HN 1.107 nan 8.380 nan 0.000 0.542 135 G N -1.502 107.368 108.800 0.116 0.000 2.189 135 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.267 135 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.267 135 G C -0.158 174.925 174.900 0.305 0.000 0.975 135 G CA 0.668 45.857 45.100 0.148 0.000 0.644 135 G HN 0.481 nan 8.290 nan 0.000 0.537 136 Q N 0.462 120.422 119.800 0.267 0.000 2.293 136 Q HA 0.454 4.793 4.340 -0.001 0.000 0.261 136 Q C 0.065 176.102 176.000 0.062 0.000 0.960 136 Q CA -0.542 55.369 55.803 0.181 0.000 0.882 136 Q CB 1.865 30.644 28.738 0.068 0.000 1.275 136 Q HN 0.643 nan 8.270 nan 0.000 0.445 137 E N 1.967 122.050 120.200 -0.195 0.000 2.398 137 E HA 0.002 4.352 4.350 -0.001 0.000 0.263 137 E C -0.648 175.791 176.600 -0.269 0.000 1.046 137 E CA -0.084 55.926 56.400 -0.649 0.000 0.908 137 E CB 0.721 29.982 29.700 -0.733 0.000 0.963 137 E HN 0.254 nan 8.360 nan 0.000 0.431 138 E N 3.987 124.058 120.200 -0.216 0.000 2.046 138 E HA 0.085 4.434 4.350 -0.001 0.000 0.279 138 E C -0.057 176.504 176.600 -0.065 0.000 0.989 138 E CA -0.379 55.980 56.400 -0.069 0.000 0.798 138 E CB 1.313 31.022 29.700 0.016 0.000 1.086 138 E HN 0.383 nan 8.360 nan 0.000 0.399 139 K N 0.609 120.973 120.400 -0.060 0.000 2.308 139 K HA 0.054 4.373 4.320 -0.001 0.000 0.197 139 K C 1.029 177.614 176.600 -0.025 0.000 1.049 139 K CA 0.485 56.746 56.287 -0.043 0.000 0.991 139 K CB 0.312 32.786 32.500 -0.043 0.000 0.836 139 K HN 0.490 nan 8.250 nan 0.000 0.500 140 T N -2.655 111.883 114.554 -0.027 0.000 2.902 140 T HA 0.544 4.894 4.350 -0.001 0.000 0.283 140 T C 0.919 175.598 174.700 -0.035 0.000 1.009 140 T CA -0.042 62.043 62.100 -0.025 0.000 1.051 140 T CB 1.893 70.748 68.868 -0.022 0.000 0.999 140 T HN 0.326 nan 8.240 nan 0.000 0.474 141 G N 0.741 109.518 108.800 -0.038 0.000 2.136 141 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.242 141 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.242 141 G C -0.075 174.779 174.900 -0.076 0.000 0.989 141 G CA -0.039 45.025 45.100 -0.060 0.000 0.682 141 G HN 1.083 nan 8.290 nan 0.000 0.522 142 V N 0.978 120.869 119.914 -0.039 0.000 2.435 142 V HA 0.691 4.811 4.120 -0.001 0.000 0.290 142 V C 0.550 176.647 176.094 0.006 0.000 1.030 142 V CA -0.236 62.059 62.300 -0.009 0.000 0.881 142 V CB 1.770 33.628 31.823 0.058 0.000 0.983 142 V HN 1.088 nan 8.190 nan 0.000 0.445 143 V N 2.041 121.960 119.914 0.009 0.000 2.531 143 V HA 0.815 4.935 4.120 -0.001 0.000 0.301 143 V C -0.311 175.806 176.094 0.039 0.000 1.034 143 V CA -0.416 61.892 62.300 0.014 0.000 0.865 143 V CB 1.633 33.452 31.823 -0.008 0.000 0.995 143 V HN 0.746 nan 8.190 nan 0.000 0.424 144 S N 2.581 118.307 115.700 0.042 0.000 2.537 144 S HA 0.464 4.934 4.470 -0.001 0.000 0.301 144 S C 0.990 175.617 174.600 0.045 0.000 1.092 144 S CA 0.336 58.568 58.200 0.052 0.000 1.048 144 S CB 2.038 65.270 63.200 0.052 0.000 1.053 144 S HN 1.067 nan 8.310 nan 0.000 0.501 145 T N 3.234 117.820 114.554 0.053 0.000 2.995 145 T HA 0.356 4.706 4.350 -0.001 0.000 0.269 145 T C 0.943 175.675 174.700 0.054 0.000 1.091 145 T CA 1.645 63.775 62.100 0.050 0.000 1.128 145 T CB -1.146 67.757 68.868 0.059 0.000 0.891 145 T HN 1.602 nan 8.240 nan 0.000 0.492 146 G N 0.424 109.262 108.800 0.063 0.000 2.631 146 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.504 146 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.504 146 G C -1.063 173.893 174.900 0.095 0.000 1.306 146 G CA -0.454 44.685 45.100 0.065 0.000 0.897 146 G HN 0.493 nan 8.290 nan 0.000 0.520 147 L N 0.316 121.598 121.223 0.099 0.000 2.360 147 L HA 0.690 5.029 4.340 -0.001 0.000 0.276 147 L C 0.431 177.411 176.870 0.183 0.000 1.121 147 L CA -0.117 54.813 54.840 0.151 0.000 0.845 147 L CB 0.418 42.528 42.059 0.084 0.000 1.143 147 L HN 0.443 nan 8.230 nan 0.000 0.452 148 I N 4.914 125.610 120.570 0.209 0.000 2.355 148 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 148 I C -0.185 175.988 176.117 0.093 0.000 0.999 148 I CA -0.499 60.879 61.300 0.129 0.000 1.163 148 I CB 1.493 39.534 38.000 0.068 0.000 1.316 148 I HN 0.581 nan 8.210 nan 0.000 0.454 149 Q N 5.494 125.278 119.800 -0.026 0.000 2.337 149 Q HA 0.188 4.528 4.340 -0.001 0.000 0.255 149 Q C 0.584 176.409 176.000 -0.292 0.000 0.997 149 Q CA -0.304 55.262 55.803 -0.395 0.000 0.925 149 Q CB 0.713 29.233 28.738 -0.365 0.000 1.212 149 Q HN 0.530 nan 8.270 nan 0.000 0.436 150 N N 2.941 121.449 118.700 -0.320 0.000 2.512 150 N HA -0.037 4.702 4.740 -0.001 0.000 0.183 150 N C 0.921 176.329 175.510 -0.169 0.000 1.073 150 N CA 0.998 53.933 53.050 -0.190 0.000 0.911 150 N CB 0.358 38.752 38.487 -0.156 0.000 0.964 150 N HN 0.909 nan 8.380 nan 0.000 0.447 151 G N 1.455 110.115 108.800 -0.233 0.000 2.199 151 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 151 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 151 G C 0.035 174.869 174.900 -0.110 0.000 0.982 151 G CA 0.502 45.496 45.100 -0.177 0.000 0.632 151 G HN 0.539 nan 8.290 nan 0.000 0.529 152 D N -1.640 118.711 120.400 -0.081 0.000 2.670 152 D HA 0.310 4.950 4.640 -0.001 0.000 0.255 152 D C 0.583 176.988 176.300 0.175 0.000 1.286 152 D CA -1.044 52.991 54.000 0.058 0.000 0.830 152 D CB -0.849 39.957 40.800 0.010 0.000 1.065 152 D HN 0.632 nan 8.370 nan 0.000 0.486 153 W N 0.526 121.708 121.300 -0.197 0.000 4.301 153 W HA -0.218 4.442 4.660 -0.000 0.000 0.360 153 W C -0.104 176.338 176.519 -0.128 0.000 1.371 153 W CA 0.919 58.127 57.345 -0.229 0.000 0.781 153 W CB -2.608 26.653 29.460 -0.332 0.000 2.488 153 W HN 0.343 nan 8.180 nan 0.000 1.350 154 T N -3.307 111.209 114.554 -0.063 0.000 2.868 154 T HA 0.828 5.178 4.350 -0.001 0.000 0.306 154 T C -0.649 173.823 174.700 -0.381 0.000 1.224 154 T CA -1.004 61.066 62.100 -0.050 0.000 1.012 154 T CB 2.348 71.185 68.868 -0.052 0.000 1.221 154 T HN -0.055 nan 8.240 nan 0.000 0.499 155 F N 0.564 120.215 119.950 -0.498 0.000 2.639 155 F HA 0.774 5.301 4.527 -0.001 0.000 0.339 155 F C 0.129 175.463 175.800 -0.778 0.000 1.071 155 F CA -0.771 56.821 58.000 -0.680 0.000 0.994 155 F CB 2.260 40.684 39.000 -0.960 0.000 1.341 155 F HN 0.937 nan 8.300 nan 0.000 0.498 156 Q N -0.396 119.305 119.800 -0.165 0.000 2.462 156 Q HA 0.784 5.123 4.340 -0.001 0.000 0.285 156 Q C -1.749 174.377 176.000 0.210 0.000 1.035 156 Q CA -1.107 54.728 55.803 0.052 0.000 0.799 156 Q CB 2.711 31.478 28.738 0.049 0.000 1.452 156 Q HN 0.708 nan 8.270 nan 0.000 0.404 157 T N -0.848 113.872 114.554 0.278 0.000 3.047 157 T HA 0.540 4.889 4.350 -0.001 0.000 0.340 157 T C -1.120 173.669 174.700 0.149 0.000 1.421 157 T CA -0.800 61.426 62.100 0.211 0.000 1.090 157 T CB 0.893 69.905 68.868 0.240 0.000 1.292 157 T HN 0.581 nan 8.240 nan 0.000 0.480 158 L N 2.531 123.819 121.223 0.109 0.000 2.325 158 L HA 0.743 5.083 4.340 -0.001 0.000 0.281 158 L C -0.797 176.120 176.870 0.079 0.000 1.004 158 L CA -1.240 53.650 54.840 0.084 0.000 0.823 158 L CB 1.992 44.097 42.059 0.078 0.000 1.236 158 L HN 0.571 nan 8.230 nan 0.000 0.415 159 V N 4.400 124.369 119.914 0.092 0.000 2.378 159 V HA 0.473 4.592 4.120 -0.001 0.000 0.288 159 V C 0.074 176.355 176.094 0.311 0.000 1.016 159 V CA -0.358 62.038 62.300 0.159 0.000 0.840 159 V CB 1.687 33.583 31.823 0.122 0.000 0.994 159 V HN 0.742 nan 8.190 nan 0.000 0.431 160 M N 5.254 124.965 119.600 0.184 0.000 2.472 160 M HA 0.640 5.120 4.480 -0.001 0.000 0.331 160 M C -1.078 175.131 176.300 -0.151 0.000 1.170 160 M CA -0.789 54.534 55.300 0.039 0.000 1.009 160 M CB 2.193 34.756 32.600 -0.062 0.000 1.672 160 M HN 0.491 nan 8.290 nan 0.000 0.453 161 L N 2.257 123.156 121.223 -0.540 0.000 2.356 161 L HA 0.441 4.781 4.340 -0.001 0.000 0.277 161 L C -0.861 175.706 176.870 -0.506 0.000 0.996 161 L CA -0.110 54.306 54.840 -0.708 0.000 0.822 161 L CB 1.542 42.712 42.059 -1.482 0.000 1.256 161 L HN 0.619 nan 8.230 nan 0.000 0.413 162 E N 3.574 123.586 120.200 -0.314 0.000 2.223 162 E HA 0.471 4.821 4.350 -0.001 0.000 0.282 162 E C -0.501 175.961 176.600 -0.231 0.000 1.046 162 E CA -0.151 56.108 56.400 -0.235 0.000 0.857 162 E CB 0.748 30.362 29.700 -0.143 0.000 1.055 162 E HN 0.724 nan 8.360 nan 0.000 0.409 163 T N -1.752 112.654 114.554 -0.247 0.000 2.864 163 T HA 0.444 4.794 4.350 -0.001 0.000 0.299 163 T C -0.502 174.133 174.700 -0.109 0.000 1.166 163 T CA -0.831 61.159 62.100 -0.185 0.000 1.007 163 T CB 1.408 70.044 68.868 -0.386 0.000 1.219 163 T HN 0.113 nan 8.240 nan 0.000 0.506 164 V N 2.199 122.108 119.914 -0.008 0.000 2.320 164 V HA 0.358 4.477 4.120 -0.001 0.000 0.257 164 V C -2.515 173.640 176.094 0.101 0.000 0.996 164 V CA -1.450 60.865 62.300 0.025 0.000 0.928 164 V CB 0.092 31.932 31.823 0.028 0.000 1.169 164 V HN 0.790 nan 8.190 nan 0.000 0.475 165 P HA 0.174 nan 4.420 nan 0.000 0.262 165 P C -0.232 177.182 177.300 0.191 0.000 1.182 165 P CA 0.226 63.484 63.100 0.264 0.000 0.761 165 P CB 0.343 32.235 31.700 0.322 0.000 0.795 166 R N 0.893 121.506 120.500 0.188 0.000 2.750 166 R HA 0.609 4.948 4.340 -0.001 0.000 0.281 166 R C -0.425 175.921 176.300 0.077 0.000 0.972 166 R CA -0.906 55.255 56.100 0.103 0.000 0.912 166 R CB 1.149 31.494 30.300 0.076 0.000 1.187 166 R HN 0.278 nan 8.270 nan 0.000 0.464 167 S N 0.523 116.245 115.700 0.037 0.000 2.573 167 S HA 0.227 4.697 4.470 -0.001 0.000 0.297 167 S C 1.319 175.921 174.600 0.004 0.000 1.280 167 S CA 1.866 60.070 58.200 0.006 0.000 1.061 167 S CB -0.119 63.080 63.200 -0.002 0.000 0.812 167 S HN 1.080 nan 8.310 nan 0.000 0.500 168 G N 3.552 112.343 108.800 -0.015 0.000 2.258 168 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.233 168 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.233 168 G C -0.151 174.738 174.900 -0.019 0.000 1.006 168 G CA 0.228 45.317 45.100 -0.017 0.000 0.620 168 G HN 0.731 nan 8.290 nan 0.000 0.511 169 E N 0.254 120.453 120.200 -0.001 0.000 2.354 169 E HA 0.465 4.815 4.350 -0.001 0.000 0.269 169 E C -0.360 176.224 176.600 -0.026 0.000 1.036 169 E CA -0.227 56.150 56.400 -0.038 0.000 0.876 169 E CB 2.094 31.780 29.700 -0.022 0.000 1.009 169 E HN 0.133 nan 8.360 nan 0.000 0.416 170 V N 4.307 124.168 119.914 -0.088 0.000 2.350 170 V HA 0.180 4.300 4.120 -0.001 0.000 0.285 170 V C -1.044 175.058 176.094 0.014 0.000 1.014 170 V CA -0.706 61.605 62.300 0.019 0.000 0.831 170 V CB 0.072 31.906 31.823 0.019 0.000 1.000 170 V HN 0.540 nan 8.190 nan 0.000 0.433 171 Y N 2.341 122.822 120.300 0.301 0.000 2.308 171 Y HA 0.600 5.150 4.550 -0.001 0.000 0.329 171 Y C 0.863 177.052 175.900 0.482 0.000 1.111 171 Y CA -0.238 58.119 58.100 0.428 0.000 1.179 171 Y CB 1.841 40.596 38.460 0.493 0.000 1.201 171 Y HN 0.507 nan 8.280 nan 0.000 0.483 172 T N 2.685 117.603 114.554 0.608 0.000 2.881 172 T HA 0.258 4.608 4.350 -0.001 0.000 0.290 172 T C -1.328 173.498 174.700 0.210 0.000 1.000 172 T CA -0.590 61.727 62.100 0.362 0.000 0.978 172 T CB 0.943 69.918 68.868 0.178 0.000 0.997 172 T HN 0.755 nan 8.240 nan 0.000 0.443 173 c N 4.575 123.055 118.600 -0.200 0.000 2.273 173 c HA 0.607 5.177 4.570 -0.001 0.000 0.328 173 c C 0.074 174.012 174.090 -0.254 0.000 1.275 173 c CA -0.371 55.589 56.329 -0.616 0.000 1.704 173 c CB -0.394 41.512 42.510 -1.007 0.000 2.326 173 c HN 0.944 nan 8.230 nan 0.000 0.517 174 Q N 4.593 124.317 119.800 -0.127 0.000 2.307 174 Q HA 0.690 5.030 4.340 -0.001 0.000 0.262 174 Q C -1.499 174.447 176.000 -0.091 0.000 0.961 174 Q CA -0.419 55.334 55.803 -0.083 0.000 0.882 174 Q CB 1.623 30.335 28.738 -0.044 0.000 1.264 174 Q HN 0.702 nan 8.270 nan 0.000 0.446 175 V N 4.057 123.911 119.914 -0.101 0.000 2.540 175 V HA 0.424 4.544 4.120 -0.001 0.000 0.302 175 V C -0.791 175.261 176.094 -0.071 0.000 1.035 175 V CA -0.629 61.606 62.300 -0.107 0.000 0.873 175 V CB 1.912 33.652 31.823 -0.137 0.000 0.992 175 V HN 0.826 nan 8.190 nan 0.000 0.428 176 E N 3.729 123.893 120.200 -0.061 0.000 2.224 176 E HA 0.516 4.866 4.350 -0.001 0.000 0.265 176 E C -1.289 175.309 176.600 -0.003 0.000 0.878 176 E CA -0.632 55.751 56.400 -0.029 0.000 0.759 176 E CB 2.553 32.234 29.700 -0.031 0.000 1.164 176 E HN 0.714 nan 8.360 nan 0.000 0.414 177 H N 3.464 122.475 119.070 -0.098 0.000 2.894 177 H HA 0.187 4.743 4.556 -0.001 0.000 0.367 177 H C -2.110 173.197 175.328 -0.035 0.000 1.144 177 H CA -2.087 53.902 56.048 -0.099 0.000 1.180 177 H CB 2.495 32.185 29.762 -0.121 0.000 1.758 177 H HN 0.277 nan 8.280 nan 0.000 0.541 178 P HA -0.150 nan 4.420 nan 0.000 0.223 178 P C 1.096 178.375 177.300 -0.036 0.000 1.144 178 P CA 1.169 64.140 63.100 -0.216 0.000 0.783 178 P CB 0.187 31.726 31.700 -0.269 0.000 0.771 179 S N -1.052 114.734 115.700 0.143 0.000 2.489 179 S HA 0.048 4.518 4.470 -0.001 0.000 0.228 179 S C 1.006 175.718 174.600 0.187 0.000 0.995 179 S CA 0.092 58.451 58.200 0.265 0.000 0.934 179 S CB -1.130 62.356 63.200 0.476 0.000 0.771 179 S HN 0.080 nan 8.310 nan 0.000 0.522 180 V N -1.090 118.912 119.914 0.146 0.000 2.667 180 V HA 0.554 4.674 4.120 -0.001 0.000 0.308 180 V C 0.974 177.082 176.094 0.024 0.000 1.048 180 V CA -0.632 61.707 62.300 0.066 0.000 0.928 180 V CB 1.113 32.964 31.823 0.046 0.000 1.004 180 V HN 0.133 nan 8.190 nan 0.000 0.444 181 T N 1.473 116.027 114.554 0.001 0.000 2.937 181 T HA 0.065 4.414 4.350 -0.001 0.000 0.260 181 T C 0.821 175.511 174.700 -0.017 0.000 1.051 181 T CA 1.243 63.338 62.100 -0.008 0.000 1.141 181 T CB 0.026 68.886 68.868 -0.013 0.000 0.879 181 T HN 0.728 nan 8.240 nan 0.000 0.459 182 S N 1.389 117.073 115.700 -0.026 0.000 2.621 182 S HA 0.561 5.031 4.470 -0.001 0.000 0.302 182 S C -2.618 171.960 174.600 -0.035 0.000 1.093 182 S CA -1.270 56.909 58.200 -0.034 0.000 1.017 182 S CB 1.648 64.823 63.200 -0.043 0.000 1.077 182 S HN 0.046 nan 8.310 nan 0.000 0.517 183 P HA 0.308 nan 4.420 nan 0.000 0.274 183 P C -1.027 176.239 177.300 -0.057 0.000 1.231 183 P CA -0.375 62.695 63.100 -0.049 0.000 0.790 183 P CB 0.417 32.078 31.700 -0.064 0.000 0.951 184 L N 1.694 122.882 121.223 -0.058 0.000 2.325 184 L HA 0.475 4.815 4.340 -0.001 0.000 0.279 184 L C 0.084 176.910 176.870 -0.073 0.000 1.054 184 L CA -0.099 54.707 54.840 -0.057 0.000 0.804 184 L CB 1.431 43.463 42.059 -0.045 0.000 1.200 184 L HN 0.323 nan 8.230 nan 0.000 0.436 185 T N 2.302 116.818 114.554 -0.064 0.000 2.937 185 T HA 0.510 4.860 4.350 -0.001 0.000 0.297 185 T C -0.645 174.035 174.700 -0.034 0.000 0.991 185 T CA -0.385 61.674 62.100 -0.069 0.000 0.990 185 T CB 2.060 70.879 68.868 -0.082 0.000 0.991 185 T HN 0.173 nan 8.240 nan 0.000 0.440 186 V N 4.083 123.980 119.914 -0.029 0.000 2.531 186 V HA 0.522 4.641 4.120 -0.001 0.000 0.301 186 V C -0.201 175.946 176.094 0.087 0.000 1.034 186 V CA -0.956 61.359 62.300 0.026 0.000 0.865 186 V CB 1.857 33.693 31.823 0.021 0.000 0.995 186 V HN 0.964 nan 8.190 nan 0.000 0.424 187 E N 3.279 123.567 120.200 0.146 0.000 2.263 187 E HA 0.632 4.982 4.350 -0.001 0.000 0.264 187 E C -1.600 175.210 176.600 0.349 0.000 0.923 187 E CA -0.957 55.588 56.400 0.243 0.000 0.802 187 E CB 2.668 32.466 29.700 0.164 0.000 1.228 187 E HN 0.557 nan 8.360 nan 0.000 0.417 188 W N 2.109 123.555 121.300 0.242 0.000 2.781 188 W HA 0.405 5.064 4.660 -0.000 0.000 0.333 188 W C -1.092 175.571 176.519 0.240 0.000 1.047 188 W CA -0.569 56.908 57.345 0.220 0.000 1.236 188 W CB 1.530 31.130 29.460 0.233 0.000 1.394 188 W HN 0.507 nan 8.180 nan 0.000 0.466 189 R N 4.008 124.197 120.500 -0.519 0.000 2.668 189 R HA 0.799 5.138 4.340 -0.001 0.000 0.279 189 R C 0.267 175.937 176.300 -1.051 0.000 0.976 189 R CA -0.890 54.910 56.100 -0.500 0.000 0.978 189 R CB 1.646 31.795 30.300 -0.252 0.000 1.133 189 R HN 0.562 nan 8.270 nan 0.000 0.484 190 A N 0.000 122.457 122.820 -0.604 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 190 A CA 0.000 51.746 52.037 -0.486 0.000 0.836 190 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486