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 1wyz_1_C DATA FIRST_RESID 2 DATA SEQUENCE ETALYLLPVT LGDTPLEQVL PSYNTEIIRG IRHFIVEDVR SARRFLKKVD DATA SEQUENCE REIDIDSLTF YPLXXXXSPE DISGYLKPLA GGASXGVISE XXXXXXXDPG DATA SEQUENCE ADVVAIAQRQ KLKVIPLVGP SSIILSVXAS GFNGQSFAFH GYLPIEPGER DATA SEQUENCE AKKLKTLEQR VYAESQTQLF IETPYRNHKX IEDILQNCRP QTKLCIAANI DATA SEQUENCE TCEGEFIQTR TVKDWKGHIP ELSKIPCIFL LYKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.696 176.600 0.160 0.000 1.382 2 E CA 0.000 56.492 56.400 0.153 0.000 0.976 2 E CB 0.000 29.758 29.700 0.097 0.000 0.812 3 T N 0.669 115.268 114.554 0.076 0.000 2.747 3 T HA 0.816 5.167 4.350 0.001 0.000 0.301 3 T C -0.369 174.339 174.700 0.012 0.000 0.952 3 T CA 0.593 62.720 62.100 0.045 0.000 0.983 3 T CB 0.394 69.264 68.868 0.005 0.000 0.930 3 T HN 0.383 nan 8.240 nan 0.000 0.494 4 A N 4.406 127.240 122.820 0.024 0.000 2.566 4 A HA 0.639 4.960 4.320 0.001 0.000 0.290 4 A C -1.573 175.987 177.584 -0.040 0.000 1.071 4 A CA -0.900 51.085 52.037 -0.086 0.000 0.658 4 A CB 0.935 19.762 19.000 -0.288 0.000 1.285 4 A HN 0.817 nan 8.150 nan 0.000 0.427 5 L N 1.505 122.676 121.223 -0.086 0.000 2.328 5 L HA 0.537 4.877 4.340 0.001 0.000 0.280 5 L C -1.360 175.497 176.870 -0.022 0.000 1.111 5 L CA -0.133 54.699 54.840 -0.014 0.000 0.909 5 L CB -0.858 41.190 42.059 -0.018 0.000 1.277 5 L HN 0.502 nan 8.230 nan 0.000 0.433 6 Y N 4.668 124.984 120.300 0.027 0.000 2.402 6 Y HA 0.282 4.832 4.550 0.000 0.000 0.333 6 Y C -0.065 175.882 175.900 0.079 0.000 1.076 6 Y CA -0.148 57.985 58.100 0.056 0.000 1.299 6 Y CB 0.806 39.302 38.460 0.060 0.000 1.197 6 Y HN 0.349 nan 8.280 nan 0.000 0.517 7 L N 5.989 127.330 121.223 0.196 0.000 2.270 7 L HA 0.292 4.632 4.340 0.001 0.000 0.286 7 L C -0.677 176.293 176.870 0.167 0.000 1.059 7 L CA -0.285 54.644 54.840 0.148 0.000 0.839 7 L CB 0.062 42.174 42.059 0.088 0.000 1.221 7 L HN 0.448 nan 8.230 nan 0.000 0.431 8 L N 6.580 127.902 121.223 0.164 0.000 2.262 8 L HA 0.494 4.835 4.340 0.001 0.000 0.288 8 L C -1.993 174.899 176.870 0.038 0.000 1.035 8 L CA -1.609 53.315 54.840 0.139 0.000 0.820 8 L CB 0.971 43.142 42.059 0.187 0.000 1.204 8 L HN 0.377 nan 8.230 nan 0.000 0.424 9 P HA 0.249 nan 4.420 nan 0.000 0.277 9 P C -0.484 176.757 177.300 -0.098 0.000 1.240 9 P CA -0.326 62.757 63.100 -0.029 0.000 0.798 9 P CB 2.060 33.769 31.700 0.016 0.000 0.979 10 V N -1.250 118.550 119.914 -0.189 0.000 3.267 10 V HA 0.660 4.780 4.120 0.001 0.000 0.317 10 V C 0.628 176.708 176.094 -0.023 0.000 1.131 10 V CA -0.705 61.455 62.300 -0.233 0.000 1.031 10 V CB 0.427 31.967 31.823 -0.471 0.000 1.159 10 V HN 0.730 nan 8.190 nan 0.000 0.454 11 T N -1.023 113.570 114.554 0.064 0.000 2.860 11 T HA 0.301 4.651 4.350 0.001 0.000 0.299 11 T C 0.686 175.395 174.700 0.015 0.000 1.045 11 T CA -0.087 62.048 62.100 0.058 0.000 1.071 11 T CB 0.835 69.757 68.868 0.089 0.000 0.985 11 T HN 0.536 nan 8.240 nan 0.000 0.537 12 L N 1.725 122.952 121.223 0.006 0.000 2.240 12 L HA 0.381 4.722 4.340 0.001 0.000 0.211 12 L C 1.492 178.362 176.870 -0.001 0.000 1.106 12 L CA 1.686 56.521 54.840 -0.009 0.000 0.793 12 L CB -0.895 41.151 42.059 -0.022 0.000 0.927 12 L HN 1.101 nan 8.230 nan 0.000 0.446 13 G N -2.831 105.975 108.800 0.009 0.000 2.947 13 G HA2 0.170 4.130 3.960 0.001 0.000 0.293 13 G HA3 0.170 4.130 3.960 0.001 0.000 0.293 13 G C -1.339 173.574 174.900 0.022 0.000 1.243 13 G CA -0.424 44.684 45.100 0.013 0.000 0.802 13 G HN -0.214 nan 8.290 nan 0.000 0.560 14 D N 1.295 121.707 120.400 0.019 0.000 2.608 14 D HA 0.435 5.075 4.640 0.001 0.000 0.224 14 D C 0.465 176.777 176.300 0.019 0.000 1.123 14 D CA 0.156 54.168 54.000 0.021 0.000 1.030 14 D CB -0.273 40.538 40.800 0.017 0.000 1.093 14 D HN 0.555 nan 8.370 nan 0.000 0.497 15 T N -0.962 113.606 114.554 0.023 0.000 2.906 15 T HA 0.663 5.013 4.350 0.001 0.000 0.295 15 T C -2.795 171.918 174.700 0.022 0.000 1.075 15 T CA -1.947 60.164 62.100 0.018 0.000 1.005 15 T CB 2.185 71.063 68.868 0.016 0.000 1.136 15 T HN -0.111 nan 8.240 nan 0.000 0.498 16 P HA 0.155 nan 4.420 nan 0.000 0.269 16 P C 0.630 177.939 177.300 0.015 0.000 1.209 16 P CA -0.497 62.606 63.100 0.006 0.000 0.776 16 P CB 0.666 32.366 31.700 -0.001 0.000 0.876 17 L N 2.225 123.451 121.223 0.005 0.000 2.083 17 L HA -0.179 4.161 4.340 0.001 0.000 0.209 17 L C 2.331 179.213 176.870 0.021 0.000 1.083 17 L CA 1.827 56.678 54.840 0.018 0.000 0.752 17 L CB -1.360 40.679 42.059 -0.034 0.000 0.899 17 L HN 0.510 nan 8.230 nan 0.000 0.433 18 E N -0.442 119.761 120.200 0.006 0.000 2.515 18 E HA -0.251 4.099 4.350 0.001 0.000 0.201 18 E C 1.703 178.312 176.600 0.015 0.000 1.071 18 E CA 0.585 56.991 56.400 0.010 0.000 0.880 18 E CB -0.328 29.373 29.700 0.002 0.000 0.828 18 E HN 0.673 nan 8.360 nan 0.000 0.540 19 Q N 0.975 120.785 119.800 0.017 0.000 2.297 19 Q HA -0.021 4.320 4.340 0.001 0.000 0.203 19 Q C 1.829 177.840 176.000 0.018 0.000 0.931 19 Q CA 1.260 57.072 55.803 0.014 0.000 0.885 19 Q CB 0.600 29.345 28.738 0.011 0.000 0.991 19 Q HN 0.292 nan 8.270 nan 0.000 0.498 20 V N -2.880 117.052 119.914 0.030 0.000 3.451 20 V HA 0.394 4.515 4.120 0.001 0.000 0.288 20 V C 0.084 176.209 176.094 0.052 0.000 1.502 20 V CA -0.324 61.996 62.300 0.033 0.000 1.026 20 V CB 0.580 32.421 31.823 0.030 0.000 0.840 20 V HN -0.012 nan 8.190 nan 0.000 0.437 21 L N 3.946 125.209 121.223 0.066 0.000 2.343 21 L HA 0.605 4.945 4.340 0.001 0.000 0.278 21 L C -2.482 174.436 176.870 0.079 0.000 0.996 21 L CA -1.746 53.147 54.840 0.089 0.000 0.831 21 L CB 2.415 44.549 42.059 0.126 0.000 1.232 21 L HN 0.037 nan 8.230 nan 0.000 0.413 22 P HA 0.045 nan 4.420 nan 0.000 0.271 22 P C 0.774 178.143 177.300 0.114 0.000 1.216 22 P CA -0.264 62.893 63.100 0.094 0.000 0.776 22 P CB 1.325 33.086 31.700 0.102 0.000 0.881 23 S N 2.409 118.164 115.700 0.092 0.000 2.413 23 S HA -0.328 4.142 4.470 0.001 0.000 0.237 23 S C 1.871 176.539 174.600 0.113 0.000 1.044 23 S CA 1.332 59.580 58.200 0.080 0.000 1.024 23 S CB -1.741 61.498 63.200 0.065 0.000 0.829 23 S HN 0.529 nan 8.310 nan 0.000 0.475 24 Y N 3.690 124.006 120.300 0.026 0.000 2.181 24 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 24 Y C 1.845 177.765 175.900 0.032 0.000 1.179 24 Y CA 1.935 60.053 58.100 0.029 0.000 1.179 24 Y CB -0.960 37.525 38.460 0.041 0.000 0.973 24 Y HN 0.284 nan 8.280 nan 0.000 0.519 25 N N -1.016 117.716 118.700 0.054 0.000 2.289 25 N HA -0.142 4.599 4.740 0.001 0.000 0.184 25 N C 1.705 177.180 175.510 -0.058 0.000 1.016 25 N CA 1.844 54.889 53.050 -0.009 0.000 0.872 25 N CB -0.567 37.989 38.487 0.115 0.000 0.973 25 N HN 0.354 nan 8.380 nan 0.000 0.433 26 T N 0.773 115.300 114.554 -0.044 0.000 2.770 26 T HA -0.047 4.303 4.350 0.001 0.000 0.263 26 T C 1.520 176.163 174.700 -0.096 0.000 1.039 26 T CA 0.963 63.029 62.100 -0.055 0.000 1.142 26 T CB -0.167 68.674 68.868 -0.044 0.000 0.868 26 T HN 0.339 nan 8.240 nan 0.000 0.435 27 E N 1.265 121.383 120.200 -0.136 0.000 2.038 27 E HA -0.129 4.221 4.350 0.001 0.000 0.195 27 E C 2.352 178.809 176.600 -0.237 0.000 1.000 27 E CA 1.285 57.588 56.400 -0.162 0.000 0.803 27 E CB -0.326 29.282 29.700 -0.155 0.000 0.750 27 E HN 0.464 nan 8.360 nan 0.000 0.448 28 I N 0.179 120.503 120.570 -0.411 0.000 2.546 28 I HA -0.137 4.033 4.170 0.001 0.000 0.255 28 I C 1.989 177.939 176.117 -0.278 0.000 1.163 28 I CA 1.312 62.340 61.300 -0.454 0.000 1.457 28 I CB -0.720 36.829 38.000 -0.752 0.000 1.092 28 I HN 0.074 nan 8.210 nan 0.000 0.434 29 I N 1.373 121.866 120.570 -0.129 0.000 2.315 29 I HA -0.203 3.968 4.170 0.001 0.000 0.248 29 I C 2.501 178.682 176.117 0.105 0.000 1.117 29 I CA 0.981 62.330 61.300 0.081 0.000 1.404 29 I CB -0.264 37.800 38.000 0.107 0.000 1.071 29 I HN 0.163 nan 8.210 nan 0.000 0.419 30 R N 0.398 120.898 120.500 0.001 0.000 2.357 30 R HA -0.017 4.323 4.340 0.001 0.000 0.202 30 R C 1.534 177.825 176.300 -0.015 0.000 1.047 30 R CA 0.756 56.859 56.100 0.004 0.000 1.034 30 R CB -0.218 30.065 30.300 -0.028 0.000 0.875 30 R HN 0.357 nan 8.270 nan 0.000 0.473 31 G N -0.363 108.406 108.800 -0.052 0.000 3.519 31 G HA2 0.255 4.215 3.960 0.001 0.000 0.269 31 G HA3 0.255 4.215 3.960 0.001 0.000 0.269 31 G C 0.155 174.997 174.900 -0.096 0.000 1.028 31 G CA -0.284 44.768 45.100 -0.080 0.000 0.809 31 G HN 0.016 nan 8.290 nan 0.000 0.521 32 I N -0.907 119.608 120.570 -0.091 0.000 2.693 32 I HA 0.517 4.687 4.170 0.001 0.000 0.303 32 I C 0.736 176.687 176.117 -0.275 0.000 1.025 32 I CA -1.053 60.093 61.300 -0.256 0.000 1.086 32 I CB 2.519 40.205 38.000 -0.522 0.000 1.268 32 I HN -0.119 nan 8.210 nan 0.000 0.440 33 R N 0.592 120.900 120.500 -0.321 0.000 2.544 33 R HA 0.208 4.548 4.340 0.001 0.000 0.303 33 R C -0.706 175.315 176.300 -0.464 0.000 0.939 33 R CA -0.305 55.635 56.100 -0.266 0.000 1.102 33 R CB 0.570 30.786 30.300 -0.139 0.000 1.440 33 R HN 0.539 nan 8.270 nan 0.000 0.532 34 H N -0.453 118.325 119.070 -0.487 0.000 2.638 34 H HA 0.333 4.889 4.556 0.000 0.000 0.317 34 H C -1.320 173.771 175.328 -0.395 0.000 1.006 34 H CA -0.386 55.534 56.048 -0.214 0.000 1.222 34 H CB 0.579 30.314 29.762 -0.044 0.000 1.419 34 H HN -0.125 nan 8.280 nan 0.000 0.489 35 F N 2.978 123.066 119.950 0.231 0.000 2.477 35 F HA 0.367 4.894 4.527 0.001 0.000 0.335 35 F C -0.337 175.671 175.800 0.346 0.000 1.130 35 F CA -0.976 57.182 58.000 0.264 0.000 0.948 35 F CB 0.895 40.077 39.000 0.304 0.000 1.154 35 F HN 0.326 nan 8.300 nan 0.000 0.439 36 I N 5.063 125.877 120.570 0.406 0.000 2.322 36 I HA 0.341 4.511 4.170 0.001 0.000 0.292 36 I C -0.000 176.292 176.117 0.292 0.000 1.060 36 I CA -0.394 61.101 61.300 0.324 0.000 1.309 36 I CB 0.462 38.593 38.000 0.219 0.000 1.415 36 I HN 0.371 nan 8.210 nan 0.000 0.492 37 V N 2.240 122.312 119.914 0.264 0.000 2.960 37 V HA 0.596 4.716 4.120 0.001 0.000 0.315 37 V C 0.486 176.646 176.094 0.109 0.000 1.087 37 V CA -0.527 61.867 62.300 0.157 0.000 0.982 37 V CB 1.897 33.780 31.823 0.101 0.000 1.039 37 V HN 0.721 nan 8.190 nan 0.000 0.437 38 E N 1.158 121.392 120.200 0.057 0.000 2.057 38 E HA 0.068 4.418 4.350 0.001 0.000 0.190 38 E C -0.196 176.417 176.600 0.022 0.000 0.969 38 E CA 1.200 57.630 56.400 0.050 0.000 0.812 38 E CB 0.244 29.963 29.700 0.032 0.000 0.777 38 E HN 0.905 nan 8.360 nan 0.000 0.455 39 D N 0.154 120.544 120.400 -0.018 0.000 2.453 39 D HA 0.055 4.695 4.640 0.001 0.000 0.238 39 D C 0.439 176.673 176.300 -0.109 0.000 1.088 39 D CA -0.246 53.727 54.000 -0.045 0.000 0.854 39 D CB 1.831 42.605 40.800 -0.042 0.000 1.076 39 D HN -0.092 nan 8.370 nan 0.000 0.533 40 V N 5.260 125.097 119.914 -0.128 0.000 2.392 40 V HA -0.179 3.941 4.120 0.001 0.000 0.249 40 V C 2.098 177.997 176.094 -0.325 0.000 1.059 40 V CA 2.011 64.152 62.300 -0.265 0.000 1.051 40 V CB -0.264 31.448 31.823 -0.186 0.000 0.658 40 V HN 0.649 nan 8.190 nan 0.000 0.455 41 R N -0.023 120.365 120.500 -0.186 0.000 2.148 41 R HA -0.082 4.258 4.340 0.001 0.000 0.223 41 R C 2.394 178.612 176.300 -0.137 0.000 1.088 41 R CA 1.589 57.597 56.100 -0.153 0.000 0.985 41 R CB -0.214 30.034 30.300 -0.087 0.000 0.880 41 R HN 0.758 nan 8.270 nan 0.000 0.451 42 S N -0.875 114.754 115.700 -0.119 0.000 2.478 42 S HA 0.116 4.587 4.470 0.001 0.000 0.222 42 S C 1.961 176.517 174.600 -0.072 0.000 1.008 42 S CA 0.359 58.516 58.200 -0.073 0.000 0.928 42 S CB 0.488 63.658 63.200 -0.051 0.000 0.781 42 S HN 0.352 nan 8.310 nan 0.000 0.518 43 A N 2.507 125.227 122.820 -0.166 0.000 1.897 43 A HA 0.105 4.426 4.320 0.001 0.000 0.215 43 A C 2.304 179.788 177.584 -0.168 0.000 1.181 43 A CA 1.187 53.123 52.037 -0.169 0.000 0.620 43 A CB -0.664 18.167 19.000 -0.283 0.000 0.821 43 A HN 0.540 nan 8.150 nan 0.000 0.443 44 R N -0.605 119.688 120.500 -0.346 0.000 2.092 44 R HA -0.097 4.244 4.340 0.001 0.000 0.231 44 R C 2.358 178.609 176.300 -0.082 0.000 1.119 44 R CA 1.519 57.479 56.100 -0.234 0.000 0.970 44 R CB -0.237 29.895 30.300 -0.281 0.000 0.864 44 R HN 0.487 nan 8.270 nan 0.000 0.440 45 R N -0.601 119.860 120.500 -0.064 0.000 2.081 45 R HA -0.164 4.176 4.340 0.001 0.000 0.235 45 R C 2.034 178.347 176.300 0.022 0.000 1.131 45 R CA 1.896 57.984 56.100 -0.019 0.000 0.960 45 R CB -0.370 29.923 30.300 -0.011 0.000 0.856 45 R HN 0.263 nan 8.270 nan 0.000 0.436 46 F N 0.645 120.535 119.950 -0.101 0.000 2.128 46 F HA -0.071 4.457 4.527 0.000 0.000 0.295 46 F C 1.662 177.408 175.800 -0.091 0.000 1.100 46 F CA 1.284 59.233 58.000 -0.086 0.000 1.260 46 F CB -0.224 38.722 39.000 -0.090 0.000 1.009 46 F HN -0.045 nan 8.300 nan 0.000 0.476 47 L N 0.209 121.403 121.223 -0.048 0.000 2.187 47 L HA -0.225 4.115 4.340 0.001 0.000 0.213 47 L C 2.406 179.163 176.870 -0.189 0.000 1.100 47 L CA 1.066 55.804 54.840 -0.171 0.000 0.765 47 L CB -0.635 41.381 42.059 -0.072 0.000 0.904 47 L HN 0.088 nan 8.230 nan 0.000 0.437 48 K N 0.317 120.635 120.400 -0.136 0.000 2.167 48 K HA -0.131 4.189 4.320 0.001 0.000 0.203 48 K C 1.996 178.503 176.600 -0.156 0.000 1.052 48 K CA 0.966 57.187 56.287 -0.110 0.000 0.956 48 K CB -0.002 32.458 32.500 -0.067 0.000 0.735 48 K HN 0.203 nan 8.250 nan 0.000 0.451 49 K N 0.768 121.035 120.400 -0.221 0.000 2.211 49 K HA -0.063 4.257 4.320 0.001 0.000 0.203 49 K C 1.830 178.246 176.600 -0.306 0.000 1.050 49 K CA 0.675 56.817 56.287 -0.241 0.000 0.945 49 K CB 0.162 32.513 32.500 -0.248 0.000 0.732 49 K HN -0.056 nan 8.250 nan 0.000 0.451 50 V N -0.171 119.489 119.914 -0.423 0.000 2.878 50 V HA -0.002 4.118 4.120 0.001 0.000 0.250 50 V C -0.792 175.184 176.094 -0.197 0.000 1.075 50 V CA 1.224 63.310 62.300 -0.356 0.000 1.096 50 V CB 0.177 31.724 31.823 -0.461 0.000 0.724 50 V HN 0.375 nan 8.190 nan 0.000 0.467 51 D N -1.931 118.370 120.400 -0.164 0.000 2.400 51 D HA 0.247 4.887 4.640 0.001 0.000 0.197 51 D C 0.484 176.738 176.300 -0.077 0.000 1.295 51 D CA -0.389 53.551 54.000 -0.100 0.000 0.878 51 D CB 1.121 41.873 40.800 -0.080 0.000 1.659 51 D HN -0.106 nan 8.370 nan 0.000 0.546 52 R N 1.353 121.816 120.500 -0.062 0.000 2.120 52 R HA -0.061 4.279 4.340 0.001 0.000 0.234 52 R C 1.352 177.633 176.300 -0.032 0.000 1.123 52 R CA 1.199 57.272 56.100 -0.045 0.000 0.975 52 R CB 0.113 30.391 30.300 -0.038 0.000 0.866 52 R HN 0.377 nan 8.270 nan 0.000 0.446 53 E N 0.212 120.393 120.200 -0.031 0.000 2.209 53 E HA -0.091 4.260 4.350 0.001 0.000 0.196 53 E C -0.007 176.584 176.600 -0.016 0.000 0.993 53 E CA 0.680 57.066 56.400 -0.022 0.000 0.819 53 E CB -0.135 29.552 29.700 -0.022 0.000 0.745 53 E HN 0.306 nan 8.360 nan 0.000 0.477 54 I N 1.388 121.948 120.570 -0.018 0.000 2.648 54 I HA -0.070 4.100 4.170 0.001 0.000 0.284 54 I C 0.519 176.638 176.117 0.003 0.000 1.153 54 I CA -0.112 61.186 61.300 -0.003 0.000 1.426 54 I CB 0.390 38.390 38.000 -0.001 0.000 1.381 54 I HN -0.147 nan 8.210 nan 0.000 0.571 55 D N 6.018 126.422 120.400 0.007 0.000 2.498 55 D HA 0.001 4.642 4.640 0.001 0.000 0.229 55 D C 1.013 177.324 176.300 0.019 0.000 1.188 55 D CA -0.074 53.929 54.000 0.005 0.000 1.028 55 D CB 0.276 41.072 40.800 -0.005 0.000 1.087 55 D HN 0.452 nan 8.370 nan 0.000 0.510 56 I N 2.251 122.842 120.570 0.036 0.000 2.315 56 I HA -0.241 3.929 4.170 0.001 0.000 0.251 56 I C 1.340 177.519 176.117 0.104 0.000 1.125 56 I CA 1.674 63.025 61.300 0.085 0.000 1.392 56 I CB -0.063 37.975 38.000 0.063 0.000 1.065 56 I HN 0.183 nan 8.210 nan 0.000 0.424 57 D N -0.599 119.831 120.400 0.051 0.000 2.234 57 D HA -0.010 4.631 4.640 0.001 0.000 0.205 57 D C 0.949 177.252 176.300 0.006 0.000 0.962 57 D CA 0.848 54.872 54.000 0.040 0.000 0.855 57 D CB 0.101 40.913 40.800 0.019 0.000 0.951 57 D HN 0.256 nan 8.370 nan 0.000 0.500 58 S N 0.031 115.717 115.700 -0.023 0.000 2.497 58 S HA 0.449 4.919 4.470 0.001 0.000 0.176 58 S C -0.838 173.686 174.600 -0.126 0.000 1.445 58 S CA -0.574 57.586 58.200 -0.066 0.000 1.092 58 S CB -0.530 62.640 63.200 -0.049 0.000 1.216 58 S HN 0.079 nan 8.310 nan 0.000 0.486 59 L N 1.428 122.517 121.223 -0.223 0.000 2.393 59 L HA 0.560 4.900 4.340 0.001 0.000 0.260 59 L C -0.469 176.047 176.870 -0.589 0.000 1.002 59 L CA -0.844 53.755 54.840 -0.402 0.000 0.818 59 L CB 2.618 44.380 42.059 -0.495 0.000 1.369 59 L HN 0.171 nan 8.230 nan 0.000 0.412 60 T N 1.317 115.497 114.554 -0.624 0.000 2.781 60 T HA 0.519 4.869 4.350 0.001 0.000 0.305 60 T C -0.498 173.854 174.700 -0.579 0.000 1.001 60 T CA -0.263 61.472 62.100 -0.609 0.000 0.950 60 T CB -0.095 68.405 68.868 -0.613 0.000 0.955 60 T HN 0.055 nan 8.240 nan 0.000 0.471 61 F N 1.912 121.710 119.950 -0.253 0.000 2.377 61 F HA 0.531 5.058 4.527 0.001 0.000 0.328 61 F C -0.051 175.494 175.800 -0.424 0.000 1.094 61 F CA -1.330 56.600 58.000 -0.116 0.000 1.093 61 F CB 0.889 39.861 39.000 -0.046 0.000 1.214 61 F HN 0.461 nan 8.300 nan 0.000 0.518 62 Y N 1.498 121.836 120.300 0.062 0.000 2.488 62 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 62 Y C -2.534 173.289 175.900 -0.128 0.000 1.013 62 Y CA -2.801 55.120 58.100 -0.298 0.000 1.304 62 Y CB 1.026 39.110 38.460 -0.628 0.000 1.098 62 Y HN 0.308 nan 8.280 nan 0.000 0.498 63 P HA 0.066 nan 4.420 nan 0.000 0.267 63 P C -0.741 176.738 177.300 0.298 0.000 1.205 63 P CA 0.209 63.397 63.100 0.147 0.000 0.765 63 P CB 0.695 32.456 31.700 0.101 0.000 0.828 70 P HA -0.122 nan 4.420 nan 0.000 0.223 70 P C 0.891 178.140 177.300 -0.085 0.000 1.144 70 P CA 1.184 64.246 63.100 -0.064 0.000 0.783 70 P CB -0.049 31.629 31.700 -0.037 0.000 0.771 71 E N 0.071 120.218 120.200 -0.087 0.000 2.122 71 E HA -0.130 4.220 4.350 0.001 0.000 0.190 71 E C 1.232 177.744 176.600 -0.148 0.000 0.977 71 E CA 0.660 57.007 56.400 -0.087 0.000 0.820 71 E CB -0.797 28.870 29.700 -0.055 0.000 0.770 71 E HN 0.055 nan 8.360 nan 0.000 0.462 72 D N 1.091 121.355 120.400 -0.226 0.000 2.183 72 D HA -0.011 4.629 4.640 0.001 0.000 0.203 72 D C 1.955 177.787 176.300 -0.778 0.000 0.969 72 D CA 0.831 54.554 54.000 -0.462 0.000 0.842 72 D CB 0.017 40.534 40.800 -0.472 0.000 0.957 72 D HN 0.212 nan 8.370 nan 0.000 0.484 73 I N -0.077 120.200 120.570 -0.487 0.000 2.127 73 I HA -0.273 3.898 4.170 0.001 0.000 0.241 73 I C 2.381 178.378 176.117 -0.200 0.000 1.075 73 I CA 0.958 62.061 61.300 -0.328 0.000 1.334 73 I CB -0.362 37.556 38.000 -0.137 0.000 1.040 73 I HN -0.035 nan 8.210 nan 0.000 0.405 74 S N 0.643 116.253 115.700 -0.149 0.000 2.419 74 S HA -0.122 4.348 4.470 0.001 0.000 0.233 74 S C 2.029 176.586 174.600 -0.072 0.000 1.016 74 S CA 1.528 59.676 58.200 -0.087 0.000 0.974 74 S CB -0.582 62.578 63.200 -0.066 0.000 0.786 74 S HN 0.578 nan 8.310 nan 0.000 0.492 75 G N -0.328 108.411 108.800 -0.100 0.000 2.394 75 G HA2 -0.097 3.864 3.960 0.001 0.000 0.214 75 G HA3 -0.097 3.864 3.960 0.001 0.000 0.214 75 G C 1.108 176.064 174.900 0.094 0.000 1.176 75 G CA 0.609 45.706 45.100 -0.005 0.000 0.786 75 G HN 0.558 nan 8.290 nan 0.000 0.533 76 Y N 0.099 120.345 120.300 -0.090 0.000 2.403 76 Y HA 0.058 4.609 4.550 0.000 0.000 0.291 76 Y C 2.488 178.167 175.900 -0.367 0.000 1.143 76 Y CA -0.332 57.575 58.100 -0.321 0.000 1.257 76 Y CB -0.626 37.658 38.460 -0.294 0.000 0.984 76 Y HN 0.052 nan 8.280 nan 0.000 0.550 77 L N 0.023 121.219 121.223 -0.045 0.000 2.395 77 L HA -0.049 4.292 4.340 0.001 0.000 0.218 77 L C 1.957 178.773 176.870 -0.090 0.000 1.130 77 L CA 0.922 55.715 54.840 -0.079 0.000 0.826 77 L CB -0.789 41.240 42.059 -0.050 0.000 0.941 77 L HN 0.074 nan 8.230 nan 0.000 0.451 78 K N -0.029 120.331 120.400 -0.067 0.000 2.074 78 K HA -0.190 4.130 4.320 0.001 0.000 0.209 78 K C -0.334 176.210 176.600 -0.093 0.000 1.048 78 K CA 1.701 57.954 56.287 -0.056 0.000 0.926 78 K CB -1.235 31.256 32.500 -0.014 0.000 0.713 78 K HN 0.290 nan 8.250 nan 0.000 0.444 79 P HA -0.185 nan 4.420 nan 0.000 0.218 79 P C 1.255 178.421 177.300 -0.223 0.000 1.148 79 P CA 0.878 63.830 63.100 -0.247 0.000 0.822 79 P CB 0.098 31.491 31.700 -0.512 0.000 0.784 80 L N -0.156 120.957 121.223 -0.184 0.000 2.044 80 L HA 0.003 4.344 4.340 0.001 0.000 0.205 80 L C 2.211 179.029 176.870 -0.087 0.000 1.075 80 L CA 2.023 56.787 54.840 -0.126 0.000 0.747 80 L CB -1.680 40.319 42.059 -0.100 0.000 0.903 80 L HN -0.118 nan 8.230 nan 0.000 0.435 81 A N -0.345 122.430 122.820 -0.075 0.000 1.948 81 A HA -0.124 4.196 4.320 0.001 0.000 0.220 81 A C 2.261 179.815 177.584 -0.049 0.000 1.177 81 A CA 1.649 53.654 52.037 -0.053 0.000 0.636 81 A CB -1.582 17.392 19.000 -0.044 0.000 0.815 81 A HN 0.563 nan 8.150 nan 0.000 0.449 82 G N -2.288 106.476 108.800 -0.061 0.000 2.572 82 G HA2 0.324 4.285 3.960 0.001 0.000 0.216 82 G HA3 0.324 4.285 3.960 0.001 0.000 0.216 82 G C 1.087 175.956 174.900 -0.051 0.000 1.133 82 G CA 0.789 45.858 45.100 -0.051 0.000 0.791 82 G HN 1.705 nan 8.290 nan 0.000 0.538 83 G N -1.926 106.837 108.800 -0.062 0.000 2.227 83 G HA2 0.242 4.202 3.960 0.001 0.000 0.168 83 G HA3 0.242 4.202 3.960 0.001 0.000 0.168 83 G C 0.266 175.131 174.900 -0.059 0.000 1.006 83 G CA 0.060 45.131 45.100 -0.049 0.000 0.684 83 G HN 1.153 nan 8.290 nan 0.000 0.489 84 A N 0.651 123.407 122.820 -0.106 0.000 2.309 84 A HA 0.853 5.174 4.320 0.001 0.000 0.298 84 A C 0.905 178.428 177.584 -0.102 0.000 1.165 84 A CA 0.654 52.616 52.037 -0.125 0.000 0.821 84 A CB 0.793 19.647 19.000 -0.244 0.000 1.102 84 A HN 0.876 nan 8.150 nan 0.000 0.500 88 V N 2.625 122.695 119.914 0.260 0.000 2.378 88 V HA 0.495 4.616 4.120 0.001 0.000 0.288 88 V C 0.217 176.414 176.094 0.172 0.000 1.016 88 V CA -0.693 61.734 62.300 0.212 0.000 0.840 88 V CB 1.503 33.412 31.823 0.143 0.000 0.994 88 V HN 0.797 nan 8.190 nan 0.000 0.431 89 I N 5.839 126.495 120.570 0.143 0.000 2.287 89 I HA 0.585 4.755 4.170 0.001 0.000 0.290 89 I C 0.363 176.450 176.117 -0.050 0.000 1.069 89 I CA 0.400 61.696 61.300 -0.007 0.000 1.237 89 I CB 0.549 38.491 38.000 -0.097 0.000 1.418 89 I HN 0.763 nan 8.210 nan 0.000 0.481 90 S N 5.456 121.124 115.700 -0.054 0.000 2.638 90 S HA 0.581 5.052 4.470 0.001 0.000 0.302 90 S C -0.291 174.267 174.600 -0.071 0.000 1.096 90 S CA -0.952 57.224 58.200 -0.040 0.000 0.953 90 S CB 1.784 64.990 63.200 0.009 0.000 1.107 90 S HN 0.578 nan 8.310 nan 0.000 0.503 100 P HA 0.409 nan 4.420 nan 0.000 0.249 100 P C 0.613 177.953 177.300 0.067 0.000 1.737 100 P CA 0.213 63.350 63.100 0.061 0.000 1.128 100 P CB 0.699 32.438 31.700 0.064 0.000 1.942 101 G N 0.708 109.545 108.800 0.061 0.000 3.732 101 G HA2 0.095 4.055 3.960 0.001 0.000 0.165 101 G HA3 0.095 4.055 3.960 0.001 0.000 0.165 101 G C 1.174 176.105 174.900 0.052 0.000 1.337 101 G CA 0.532 45.670 45.100 0.064 0.000 0.830 101 G HN 0.342 nan 8.290 nan 0.000 0.771 102 A N 1.620 124.468 122.820 0.047 0.000 1.940 102 A HA -0.038 4.282 4.320 0.001 0.000 0.219 102 A C 1.882 179.485 177.584 0.032 0.000 1.176 102 A CA 2.368 54.429 52.037 0.039 0.000 0.631 102 A CB -0.451 18.574 19.000 0.042 0.000 0.814 102 A HN 0.292 nan 8.150 nan 0.000 0.446 103 D N -0.232 120.188 120.400 0.033 0.000 2.144 103 D HA -0.087 4.553 4.640 0.001 0.000 0.200 103 D C 2.029 178.340 176.300 0.018 0.000 0.978 103 D CA 1.424 55.438 54.000 0.022 0.000 0.833 103 D CB -0.462 40.350 40.800 0.021 0.000 0.961 103 D HN 0.275 nan 8.370 nan 0.000 0.470 104 V N 1.039 120.972 119.914 0.032 0.000 2.427 104 V HA -0.170 3.950 4.120 0.001 0.000 0.248 104 V C 2.661 178.768 176.094 0.021 0.000 1.051 104 V CA 0.898 63.217 62.300 0.033 0.000 1.048 104 V CB -0.294 31.569 31.823 0.066 0.000 0.666 104 V HN 0.048 nan 8.190 nan 0.000 0.456 105 V N 0.273 120.201 119.914 0.024 0.000 2.379 105 V HA -0.174 3.946 4.120 0.001 0.000 0.245 105 V C 2.716 178.812 176.094 0.004 0.000 1.044 105 V CA 1.735 64.043 62.300 0.013 0.000 1.036 105 V CB -1.093 30.741 31.823 0.018 0.000 0.664 105 V HN 0.530 nan 8.190 nan 0.000 0.453 106 A N 0.355 123.180 122.820 0.007 0.000 1.873 106 A HA -0.227 4.093 4.320 0.001 0.000 0.218 106 A C 2.176 179.757 177.584 -0.005 0.000 1.193 106 A CA 2.256 54.294 52.037 0.002 0.000 0.629 106 A CB -0.636 18.367 19.000 0.005 0.000 0.826 106 A HN 0.505 nan 8.150 nan 0.000 0.447 107 I N -0.342 120.224 120.570 -0.007 0.000 2.394 107 I HA -0.238 3.932 4.170 0.001 0.000 0.251 107 I C 2.900 179.006 176.117 -0.018 0.000 1.136 107 I CA 0.866 62.158 61.300 -0.015 0.000 1.425 107 I CB -0.299 37.688 38.000 -0.022 0.000 1.079 107 I HN 0.364 nan 8.210 nan 0.000 0.425 108 A N 0.129 122.939 122.820 -0.016 0.000 1.933 108 A HA -0.221 4.099 4.320 0.001 0.000 0.218 108 A C 2.305 179.875 177.584 -0.022 0.000 1.175 108 A CA 1.346 53.371 52.037 -0.021 0.000 0.628 108 A CB -0.396 18.592 19.000 -0.020 0.000 0.814 108 A HN 0.366 nan 8.150 nan 0.000 0.444 109 Q N -0.652 119.137 119.800 -0.018 0.000 2.079 109 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 109 Q C 2.301 178.291 176.000 -0.016 0.000 0.974 109 Q CA 1.526 57.319 55.803 -0.017 0.000 0.840 109 Q CB -0.418 28.312 28.738 -0.013 0.000 0.898 109 Q HN 0.756 nan 8.270 nan 0.000 0.430 110 R N 0.920 121.411 120.500 -0.015 0.000 2.096 110 R HA -0.120 4.220 4.340 0.001 0.000 0.235 110 R C 1.105 177.395 176.300 -0.016 0.000 1.127 110 R CA 1.177 57.269 56.100 -0.014 0.000 0.968 110 R CB 0.096 30.388 30.300 -0.014 0.000 0.861 110 R HN 0.328 nan 8.270 nan 0.000 0.440 111 Q N 0.696 120.484 119.800 -0.019 0.000 2.253 111 Q HA 0.065 4.405 4.340 0.001 0.000 0.210 111 Q C -0.506 175.481 176.000 -0.022 0.000 0.907 111 Q CA -0.013 55.778 55.803 -0.021 0.000 0.948 111 Q CB 0.379 29.102 28.738 -0.024 0.000 1.033 111 Q HN 0.188 nan 8.270 nan 0.000 0.471 112 K N 0.664 121.052 120.400 -0.021 0.000 3.078 112 K HA -0.211 4.109 4.320 0.001 0.000 0.261 112 K C -0.544 176.041 176.600 -0.026 0.000 0.947 112 K CA 0.381 56.655 56.287 -0.022 0.000 0.702 112 K CB -1.663 30.826 32.500 -0.019 0.000 1.318 112 K HN 0.347 nan 8.250 nan 0.000 0.473 113 L N 0.297 121.502 121.223 -0.030 0.000 2.379 113 L HA 0.262 4.602 4.340 0.001 0.000 0.269 113 L C 0.593 177.436 176.870 -0.044 0.000 1.084 113 L CA -1.018 53.800 54.840 -0.037 0.000 0.802 113 L CB 0.691 42.726 42.059 -0.039 0.000 1.175 113 L HN -0.054 nan 8.230 nan 0.000 0.448 114 K N 1.618 121.986 120.400 -0.054 0.000 2.349 114 K HA 0.323 4.643 4.320 0.001 0.000 0.289 114 K C -1.139 175.400 176.600 -0.102 0.000 1.064 114 K CA -0.106 56.137 56.287 -0.073 0.000 0.947 114 K CB 0.491 32.944 32.500 -0.078 0.000 1.007 114 K HN 0.311 nan 8.250 nan 0.000 0.478 115 V N 6.045 125.900 119.914 -0.098 0.000 2.513 115 V HA 0.524 4.645 4.120 0.001 0.000 0.299 115 V C -0.573 175.433 176.094 -0.147 0.000 1.035 115 V CA -1.032 61.203 62.300 -0.109 0.000 0.889 115 V CB 1.302 33.091 31.823 -0.058 0.000 0.988 115 V HN 0.741 nan 8.190 nan 0.000 0.440 116 I N 7.079 127.516 120.570 -0.221 0.000 2.468 116 I HA 0.670 4.840 4.170 0.001 0.000 0.285 116 I C -2.753 173.303 176.117 -0.101 0.000 1.039 116 I CA -2.248 58.914 61.300 -0.230 0.000 1.074 116 I CB 2.718 40.411 38.000 -0.512 0.000 1.228 116 I HN 0.469 nan 8.210 nan 0.000 0.436 117 P HA 0.319 nan 4.420 nan 0.000 0.297 117 P C -1.160 176.206 177.300 0.111 0.000 1.319 117 P CA -0.392 62.739 63.100 0.052 0.000 0.810 117 P CB 1.458 33.178 31.700 0.034 0.000 0.947 118 L N 3.413 124.735 121.223 0.165 0.000 2.357 118 L HA 0.336 4.676 4.340 0.001 0.000 0.273 118 L C 0.764 177.718 176.870 0.140 0.000 1.080 118 L CA -1.245 53.719 54.840 0.206 0.000 0.803 118 L CB 1.650 43.871 42.059 0.270 0.000 1.174 118 L HN 0.144 nan 8.230 nan 0.000 0.443 119 V N 1.777 121.770 119.914 0.131 0.000 2.872 119 V HA 0.437 4.557 4.120 0.001 0.000 0.307 119 V C 0.774 176.918 176.094 0.083 0.000 1.072 119 V CA 0.444 62.796 62.300 0.087 0.000 1.148 119 V CB 0.908 32.773 31.823 0.071 0.000 0.954 119 V HN 1.015 nan 8.190 nan 0.000 0.490 120 G N 4.544 113.377 108.800 0.054 0.000 2.548 120 G HA2 0.623 4.583 3.960 0.001 0.000 0.301 120 G HA3 0.623 4.583 3.960 0.001 0.000 0.301 120 G C -3.240 171.672 174.900 0.019 0.000 1.349 120 G CA -0.792 44.336 45.100 0.046 0.000 0.792 120 G HN 0.563 nan 8.290 nan 0.000 0.481 121 P HA 0.432 nan 4.420 nan 0.000 0.279 121 P C -0.730 176.552 177.300 -0.030 0.000 1.239 121 P CA -0.069 63.024 63.100 -0.012 0.000 0.789 121 P CB 1.771 33.466 31.700 -0.008 0.000 0.933 122 S N 0.889 116.557 115.700 -0.053 0.000 2.707 122 S HA 0.291 4.761 4.470 0.001 0.000 0.303 122 S C 1.133 175.660 174.600 -0.121 0.000 1.132 122 S CA -0.278 57.874 58.200 -0.080 0.000 1.046 122 S CB 0.707 63.862 63.200 -0.074 0.000 1.004 122 S HN 0.417 nan 8.310 nan 0.000 0.483 123 S N 5.536 121.149 115.700 -0.144 0.000 2.428 123 S HA -0.037 4.433 4.470 0.001 0.000 0.230 123 S C 1.766 176.212 174.600 -0.256 0.000 1.014 123 S CA 0.315 58.408 58.200 -0.179 0.000 0.957 123 S CB -0.440 62.659 63.200 -0.169 0.000 0.784 123 S HN 0.715 nan 8.310 nan 0.000 0.499 124 I N 3.243 123.626 120.570 -0.312 0.000 2.179 124 I HA -0.097 4.073 4.170 0.001 0.000 0.242 124 I C 2.590 178.484 176.117 -0.370 0.000 1.088 124 I CA 1.303 62.353 61.300 -0.417 0.000 1.357 124 I CB -1.286 36.444 38.000 -0.449 0.000 1.051 124 I HN 0.505 nan 8.210 nan 0.000 0.409 125 I N -1.845 118.563 120.570 -0.270 0.000 2.716 125 I HA -0.097 4.074 4.170 0.001 0.000 0.259 125 I C 2.289 178.275 176.117 -0.218 0.000 1.172 125 I CA 0.962 62.107 61.300 -0.259 0.000 1.478 125 I CB -0.447 37.472 38.000 -0.136 0.000 1.104 125 I HN 0.002 nan 8.210 nan 0.000 0.439 126 L N 1.662 122.775 121.223 -0.183 0.000 2.141 126 L HA -0.141 4.199 4.340 0.001 0.000 0.209 126 L C 2.942 179.701 176.870 -0.185 0.000 1.094 126 L CA 1.702 56.449 54.840 -0.155 0.000 0.763 126 L CB -0.493 41.490 42.059 -0.126 0.000 0.908 126 L HN 0.524 nan 8.230 nan 0.000 0.437 127 S N -1.470 114.095 115.700 -0.226 0.000 2.414 127 S HA 0.004 4.475 4.470 0.001 0.000 0.227 127 S C 1.104 175.549 174.600 -0.259 0.000 1.022 127 S CA -0.112 57.947 58.200 -0.236 0.000 0.958 127 S CB -0.507 62.543 63.200 -0.250 0.000 0.797 127 S HN 0.050 nan 8.310 nan 0.000 0.493 131 S N -0.555 114.948 115.700 -0.327 0.000 2.414 131 S HA 0.350 4.821 4.470 0.001 0.000 0.227 131 S C 1.817 175.984 174.600 -0.721 0.000 1.022 131 S CA 1.562 59.416 58.200 -0.577 0.000 0.958 131 S CB -0.205 62.607 63.200 -0.646 0.000 0.797 131 S HN 2.321 nan 8.310 nan 0.000 0.493 132 G N 0.325 108.889 108.800 -0.394 0.000 2.141 132 G HA2 -0.196 3.764 3.960 0.001 0.000 0.242 132 G HA3 -0.196 3.764 3.960 0.001 0.000 0.242 132 G C -0.127 174.765 174.900 -0.013 0.000 0.982 132 G CA 0.198 45.169 45.100 -0.215 0.000 0.662 132 G HN 0.427 nan 8.290 nan 0.000 0.527 133 F N 0.375 120.302 119.950 -0.039 0.000 2.380 133 F HA 0.591 5.118 4.527 0.000 0.000 0.319 133 F C 0.789 176.473 175.800 -0.195 0.000 1.113 133 F CA -2.325 55.618 58.000 -0.095 0.000 1.056 133 F CB 0.342 39.236 39.000 -0.176 0.000 1.289 133 F HN 0.021 nan 8.300 nan 0.000 0.515 134 N N 0.576 119.143 118.700 -0.222 0.000 2.423 134 N HA 0.055 4.795 4.740 0.001 0.000 0.275 134 N C 0.826 176.308 175.510 -0.047 0.000 1.283 134 N CA 0.392 53.333 53.050 -0.182 0.000 0.932 134 N CB 0.836 39.114 38.487 -0.348 0.000 1.185 134 N HN 0.724 nan 8.380 nan 0.000 0.483 135 G N 2.536 111.372 108.800 0.060 0.000 2.777 135 G HA2 -0.128 3.833 3.960 0.001 0.000 0.211 135 G HA3 -0.128 3.833 3.960 0.001 0.000 0.211 135 G C 0.887 175.935 174.900 0.246 0.000 1.149 135 G CA -0.051 45.172 45.100 0.206 0.000 0.785 135 G HN 0.671 nan 8.290 nan 0.000 0.536 136 Q N 0.017 119.871 119.800 0.091 0.000 2.482 136 Q HA 0.137 4.478 4.340 0.001 0.000 0.209 136 Q C 0.014 175.986 176.000 -0.047 0.000 0.961 136 Q CA 0.204 56.021 55.803 0.023 0.000 0.945 136 Q CB 0.126 28.871 28.738 0.012 0.000 1.012 136 Q HN 0.296 nan 8.270 nan 0.000 0.515 137 S N -0.004 115.676 115.700 -0.033 0.000 2.357 137 S HA 0.390 4.861 4.470 0.001 0.000 0.209 137 S C -1.312 173.260 174.600 -0.046 0.000 0.981 137 S CA -0.866 57.267 58.200 -0.112 0.000 1.106 137 S CB -0.176 62.991 63.200 -0.055 0.000 1.266 137 S HN 0.311 nan 8.310 nan 0.000 0.410 138 F N 1.748 121.663 119.950 -0.058 0.000 2.613 138 F HA 0.995 5.522 4.527 0.000 0.000 0.314 138 F C -0.644 175.149 175.800 -0.011 0.000 1.075 138 F CA -1.117 56.855 58.000 -0.048 0.000 0.945 138 F CB 1.189 40.157 39.000 -0.054 0.000 1.310 138 F HN 0.475 nan 8.300 nan 0.000 0.467 139 A N 2.377 125.361 122.820 0.273 0.000 2.381 139 A HA 0.705 5.026 4.320 0.001 0.000 0.299 139 A C -2.215 175.450 177.584 0.134 0.000 1.049 139 A CA -0.474 51.627 52.037 0.105 0.000 0.715 139 A CB 0.921 19.904 19.000 -0.029 0.000 1.222 139 A HN 0.831 nan 8.150 nan 0.000 0.428 140 F N 2.874 122.775 119.950 -0.082 0.000 2.420 140 F HA 0.534 5.061 4.527 0.000 0.000 0.342 140 F C 0.587 176.246 175.800 -0.235 0.000 1.113 140 F CA -0.713 57.257 58.000 -0.050 0.000 1.059 140 F CB 1.157 40.180 39.000 0.037 0.000 1.128 140 F HN 0.694 nan 8.300 nan 0.000 0.475 141 H N 4.318 123.069 119.070 -0.532 0.000 2.672 141 H HA 0.279 4.835 4.556 0.001 0.000 0.277 141 H C 1.381 176.312 175.328 -0.662 0.000 1.074 141 H CA 0.374 56.164 56.048 -0.430 0.000 1.173 141 H CB 0.348 30.030 29.762 -0.132 0.000 1.558 141 H HN 0.910 nan 8.280 nan 0.000 0.539 142 G N 1.336 109.262 108.800 -1.458 0.000 2.556 142 G HA2 -0.330 3.631 3.960 0.001 0.000 0.283 142 G HA3 -0.330 3.631 3.960 0.001 0.000 0.283 142 G C -0.480 174.169 174.900 -0.418 0.000 1.177 142 G CA 0.117 44.704 45.100 -0.856 0.000 0.978 142 G HN 0.336 nan 8.290 nan 0.000 0.554 143 Y N 0.430 120.699 120.300 -0.052 0.000 2.354 143 Y HA 0.681 5.231 4.550 0.000 0.000 0.322 143 Y C 1.244 177.098 175.900 -0.077 0.000 1.253 143 Y CA -0.739 57.359 58.100 -0.004 0.000 1.272 143 Y CB 0.910 39.371 38.460 0.002 0.000 1.255 143 Y HN 0.497 nan 8.280 nan 0.000 0.500 144 L N 2.963 124.197 121.223 0.020 0.000 2.352 144 L HA 0.468 4.809 4.340 0.001 0.000 0.269 144 L C -2.202 174.625 176.870 -0.071 0.000 1.034 144 L CA -2.201 52.557 54.840 -0.136 0.000 0.806 144 L CB 0.905 42.740 42.059 -0.372 0.000 1.244 144 L HN 0.366 nan 8.230 nan 0.000 0.447 145 P HA -0.051 nan 4.420 nan 0.000 0.264 145 P C 0.519 177.781 177.300 -0.064 0.000 1.179 145 P CA 0.013 63.074 63.100 -0.065 0.000 0.763 145 P CB 0.542 32.198 31.700 -0.072 0.000 0.806 146 I N 0.628 121.169 120.570 -0.048 0.000 2.400 146 I HA -0.040 4.130 4.170 0.001 0.000 0.248 146 I C 1.106 177.199 176.117 -0.040 0.000 1.109 146 I CA 1.019 62.293 61.300 -0.044 0.000 1.425 146 I CB -1.313 36.666 38.000 -0.036 0.000 1.094 146 I HN 0.401 nan 8.210 nan 0.000 0.425 147 E N 3.956 124.134 120.200 -0.036 0.000 2.292 147 E HA 0.092 4.442 4.350 0.001 0.000 0.265 147 E C -2.342 174.235 176.600 -0.038 0.000 1.093 147 E CA -2.050 54.332 56.400 -0.031 0.000 0.922 147 E CB 0.286 29.970 29.700 -0.027 0.000 1.001 147 E HN 0.059 nan 8.360 nan 0.000 0.444 148 P HA 0.033 nan 4.420 nan 0.000 0.270 148 P C 0.812 178.089 177.300 -0.037 0.000 1.216 148 P CA 1.362 64.439 63.100 -0.038 0.000 0.788 148 P CB 0.529 32.212 31.700 -0.029 0.000 0.883 149 G N 0.401 109.176 108.800 -0.040 0.000 2.708 149 G HA2 -0.380 3.580 3.960 0.001 0.000 0.229 149 G HA3 -0.380 3.580 3.960 0.001 0.000 0.229 149 G C 1.330 176.203 174.900 -0.044 0.000 1.236 149 G CA 0.678 45.756 45.100 -0.036 0.000 0.749 149 G HN 0.567 nan 8.290 nan 0.000 0.515 150 E N 0.253 120.425 120.200 -0.047 0.000 2.051 150 E HA 0.032 4.383 4.350 0.001 0.000 0.189 150 E C 2.483 179.039 176.600 -0.075 0.000 0.979 150 E CA 0.916 57.284 56.400 -0.053 0.000 0.803 150 E CB -0.116 29.556 29.700 -0.046 0.000 0.761 150 E HN 0.505 nan 8.360 nan 0.000 0.451 151 R N 0.125 120.575 120.500 -0.083 0.000 2.115 151 R HA -0.049 4.292 4.340 0.001 0.000 0.230 151 R C 1.965 178.192 176.300 -0.121 0.000 1.111 151 R CA 1.162 57.190 56.100 -0.119 0.000 0.976 151 R CB -0.143 30.090 30.300 -0.112 0.000 0.870 151 R HN 0.153 nan 8.270 nan 0.000 0.445 152 A N 0.699 123.468 122.820 -0.086 0.000 2.067 152 A HA -0.082 4.238 4.320 0.001 0.000 0.217 152 A C 1.966 179.512 177.584 -0.064 0.000 1.156 152 A CA 0.983 52.977 52.037 -0.071 0.000 0.683 152 A CB -0.162 18.808 19.000 -0.049 0.000 0.808 152 A HN 0.311 nan 8.150 nan 0.000 0.455 153 K N -0.395 119.967 120.400 -0.065 0.000 2.262 153 K HA 0.047 4.367 4.320 0.001 0.000 0.200 153 K C 1.980 178.538 176.600 -0.070 0.000 1.049 153 K CA 0.878 57.133 56.287 -0.055 0.000 0.979 153 K CB -0.029 32.444 32.500 -0.045 0.000 0.773 153 K HN 0.393 nan 8.250 nan 0.000 0.474 154 K N 0.766 121.104 120.400 -0.103 0.000 2.062 154 K HA -0.045 4.275 4.320 0.001 0.000 0.205 154 K C 1.957 178.470 176.600 -0.146 0.000 1.051 154 K CA 0.803 57.007 56.287 -0.138 0.000 0.941 154 K CB 0.033 32.420 32.500 -0.188 0.000 0.719 154 K HN 0.067 nan 8.250 nan 0.000 0.440 155 L N 1.498 122.631 121.223 -0.150 0.000 2.012 155 L HA -0.259 4.081 4.340 0.001 0.000 0.210 155 L C 2.696 179.549 176.870 -0.029 0.000 1.073 155 L CA 1.794 56.572 54.840 -0.105 0.000 0.748 155 L CB -0.565 41.436 42.059 -0.096 0.000 0.891 155 L HN 0.295 nan 8.230 nan 0.000 0.431 156 K N -0.287 120.096 120.400 -0.029 0.000 2.009 156 K HA -0.214 4.106 4.320 0.001 0.000 0.210 156 K C 1.985 178.590 176.600 0.009 0.000 1.049 156 K CA 2.214 58.500 56.287 -0.001 0.000 0.929 156 K CB -0.305 32.187 32.500 -0.012 0.000 0.714 156 K HN 0.185 nan 8.250 nan 0.000 0.440 157 T N 1.795 116.340 114.554 -0.016 0.000 2.652 157 T HA -0.136 4.214 4.350 0.001 0.000 0.267 157 T C 1.827 176.531 174.700 0.006 0.000 1.039 157 T CA 1.509 63.603 62.100 -0.010 0.000 1.153 157 T CB -0.186 68.660 68.868 -0.037 0.000 0.863 157 T HN 0.087 nan 8.240 nan 0.000 0.428 158 L N 1.022 122.232 121.223 -0.022 0.000 2.046 158 L HA -0.020 4.320 4.340 0.001 0.000 0.208 158 L C 2.512 179.431 176.870 0.082 0.000 1.077 158 L CA 1.612 56.460 54.840 0.014 0.000 0.747 158 L CB -0.781 41.270 42.059 -0.014 0.000 0.896 158 L HN 0.338 nan 8.230 nan 0.000 0.432 159 E N -0.843 119.411 120.200 0.091 0.000 2.150 159 E HA -0.236 4.115 4.350 0.001 0.000 0.193 159 E C 2.055 178.776 176.600 0.203 0.000 0.985 159 E CA 0.922 57.406 56.400 0.140 0.000 0.814 159 E CB 0.087 29.880 29.700 0.155 0.000 0.752 159 E HN 0.598 nan 8.360 nan 0.000 0.466 160 Q N -0.170 119.722 119.800 0.152 0.000 2.119 160 Q HA -0.102 4.238 4.340 0.001 0.000 0.201 160 Q C 2.231 178.322 176.000 0.152 0.000 0.972 160 Q CA 0.900 56.800 55.803 0.163 0.000 0.847 160 Q CB -0.037 28.751 28.738 0.084 0.000 0.903 160 Q HN 0.200 nan 8.270 nan 0.000 0.433 161 R N 0.117 120.683 120.500 0.110 0.000 2.120 161 R HA -0.095 4.245 4.340 0.001 0.000 0.234 161 R C 2.327 178.682 176.300 0.092 0.000 1.123 161 R CA 1.052 57.211 56.100 0.098 0.000 0.975 161 R CB -0.382 29.977 30.300 0.099 0.000 0.866 161 R HN 0.091 nan 8.270 nan 0.000 0.446 162 V N 0.364 120.314 119.914 0.061 0.000 2.233 162 V HA -0.298 3.822 4.120 0.001 0.000 0.247 162 V C 1.903 177.897 176.094 -0.167 0.000 1.050 162 V CA 1.897 64.165 62.300 -0.054 0.000 1.010 162 V CB -0.605 31.063 31.823 -0.258 0.000 0.637 162 V HN 0.246 nan 8.190 nan 0.000 0.444 163 Y N 0.276 120.562 120.300 -0.024 0.000 2.263 163 Y HA -0.024 4.526 4.550 0.001 0.000 0.292 163 Y C 2.453 178.348 175.900 -0.008 0.000 1.130 163 Y CA 1.255 59.328 58.100 -0.045 0.000 1.179 163 Y CB -0.810 37.623 38.460 -0.045 0.000 0.998 163 Y HN 0.187 nan 8.280 nan 0.000 0.532 164 A N 0.175 123.090 122.820 0.159 0.000 1.872 164 A HA -0.117 4.203 4.320 0.001 0.000 0.214 164 A C 1.728 179.358 177.584 0.077 0.000 1.187 164 A CA 1.638 53.735 52.037 0.101 0.000 0.614 164 A CB -0.386 18.664 19.000 0.084 0.000 0.826 164 A HN 0.475 nan 8.150 nan 0.000 0.442 165 E N -0.075 120.172 120.200 0.078 0.000 2.476 165 E HA 0.207 4.558 4.350 0.001 0.000 0.196 165 E C -0.259 176.396 176.600 0.091 0.000 1.029 165 E CA 0.253 56.696 56.400 0.072 0.000 0.896 165 E CB 0.279 30.018 29.700 0.065 0.000 1.012 165 E HN 0.361 nan 8.360 nan 0.000 0.475 166 S N 1.396 117.164 115.700 0.113 0.000 3.549 166 S HA -0.256 4.214 4.470 0.001 0.000 0.366 166 S C -0.003 174.755 174.600 0.264 0.000 1.012 166 S CA 0.877 59.205 58.200 0.212 0.000 1.141 166 S CB -1.276 62.021 63.200 0.161 0.000 0.910 166 S HN 0.503 nan 8.310 nan 0.000 0.471 167 Q N 0.664 120.593 119.800 0.215 0.000 2.322 167 Q HA 0.404 4.744 4.340 0.001 0.000 0.265 167 Q C -0.414 175.636 176.000 0.083 0.000 0.985 167 Q CA -0.468 55.394 55.803 0.097 0.000 0.849 167 Q CB 1.116 29.903 28.738 0.081 0.000 1.274 167 Q HN 0.313 nan 8.270 nan 0.000 0.449 168 T N 4.135 118.612 114.554 -0.128 0.000 2.916 168 T HA 0.117 4.467 4.350 0.001 0.000 0.303 168 T C -0.510 174.249 174.700 0.098 0.000 1.025 168 T CA -0.195 61.811 62.100 -0.156 0.000 1.142 168 T CB 0.636 69.362 68.868 -0.237 0.000 0.947 168 T HN 0.444 nan 8.240 nan 0.000 0.544 169 Q N 2.723 122.595 119.800 0.120 0.000 2.293 169 Q HA 0.579 4.919 4.340 0.001 0.000 0.261 169 Q C -0.957 175.169 176.000 0.210 0.000 0.960 169 Q CA -0.671 55.282 55.803 0.252 0.000 0.882 169 Q CB 1.864 30.767 28.738 0.274 0.000 1.275 169 Q HN 0.404 nan 8.270 nan 0.000 0.445 170 L N 2.947 124.361 121.223 0.319 0.000 2.350 170 L HA 0.716 5.056 4.340 0.001 0.000 0.260 170 L C -0.382 176.744 176.870 0.427 0.000 1.015 170 L CA -0.758 54.199 54.840 0.195 0.000 0.821 170 L CB 1.219 43.424 42.059 0.243 0.000 1.370 170 L HN 0.584 nan 8.230 nan 0.000 0.416 171 F N -0.614 119.597 119.950 0.436 0.000 3.122 171 F HA 0.867 5.395 4.527 0.000 0.000 0.325 171 F C -1.071 174.941 175.800 0.354 0.000 1.162 171 F CA -1.545 56.645 58.000 0.316 0.000 0.876 171 F CB 0.860 39.934 39.000 0.124 0.000 1.429 171 F HN 0.432 nan 8.300 nan 0.000 0.484 172 I N -1.377 119.484 120.570 0.486 0.000 3.264 172 I HA 0.975 5.145 4.170 0.001 0.000 0.315 172 I C -1.484 174.796 176.117 0.272 0.000 1.154 172 I CA -1.078 60.392 61.300 0.283 0.000 0.962 172 I CB 2.288 40.282 38.000 -0.010 0.000 1.265 172 I HN 0.724 nan 8.210 nan 0.000 0.463 173 E N 0.547 120.932 120.200 0.309 0.000 2.392 173 E HA 0.364 4.714 4.350 0.001 0.000 0.279 173 E C -1.269 175.511 176.600 0.301 0.000 0.964 173 E CA -0.538 56.074 56.400 0.352 0.000 0.777 173 E CB 2.197 32.071 29.700 0.289 0.000 1.249 173 E HN 0.773 nan 8.360 nan 0.000 0.449 174 T N 3.679 118.363 114.554 0.217 0.000 2.919 174 T HA 0.215 4.565 4.350 0.001 0.000 0.302 174 T C -1.529 173.167 174.700 -0.006 0.000 1.031 174 T CA -1.115 61.044 62.100 0.098 0.000 1.127 174 T CB 0.593 69.435 68.868 -0.044 0.000 0.952 174 T HN 0.350 nan 8.240 nan 0.000 0.540 175 P HA -0.246 nan 4.420 nan 0.000 0.219 175 P C 1.095 178.449 177.300 0.091 0.000 1.158 175 P CA 1.909 65.059 63.100 0.085 0.000 0.895 175 P CB -0.387 31.385 31.700 0.120 0.000 0.792 176 Y N -1.170 119.177 120.300 0.078 0.000 2.619 176 Y HA 0.183 4.733 4.550 0.000 0.000 0.308 176 Y C 1.652 177.605 175.900 0.089 0.000 1.192 176 Y CA -0.042 58.105 58.100 0.079 0.000 1.319 176 Y CB -0.600 37.895 38.460 0.058 0.000 1.030 176 Y HN -0.148 nan 8.280 nan 0.000 0.517 177 R N -0.382 119.973 120.500 -0.242 0.000 2.549 177 R HA 0.139 4.479 4.340 0.001 0.000 0.361 177 R C 0.553 176.812 176.300 -0.069 0.000 0.969 177 R CA -0.023 55.951 56.100 -0.210 0.000 1.158 177 R CB 0.071 30.125 30.300 -0.411 0.000 1.456 177 R HN 0.262 nan 8.270 nan 0.000 0.540 178 N N 0.970 119.657 118.700 -0.021 0.000 2.223 178 N HA -0.136 4.604 4.740 0.001 0.000 0.185 178 N C 1.330 176.778 175.510 -0.103 0.000 1.016 178 N CA 1.218 54.275 53.050 0.012 0.000 0.863 178 N CB -0.013 38.488 38.487 0.023 0.000 0.983 178 N HN 0.376 nan 8.380 nan 0.000 0.429 179 H N 0.339 119.418 119.070 0.015 0.000 2.403 179 H HA 0.040 4.596 4.556 0.001 0.000 0.298 179 H C 1.175 176.478 175.328 -0.041 0.000 1.059 179 H CA 0.650 56.694 56.048 -0.008 0.000 1.363 179 H CB 0.159 29.928 29.762 0.012 0.000 1.410 179 H HN 0.139 nan 8.280 nan 0.000 0.528 183 E N 2.489 122.663 120.200 -0.043 0.000 2.106 183 E HA -0.141 4.210 4.350 0.001 0.000 0.192 183 E C 1.490 178.077 176.600 -0.021 0.000 0.984 183 E CA 2.325 58.724 56.400 -0.002 0.000 0.806 183 E CB -0.105 29.605 29.700 0.018 0.000 0.750 183 E HN 0.595 nan 8.360 nan 0.000 0.458 184 D N -0.083 120.283 120.400 -0.056 0.000 2.178 184 D HA -0.111 4.529 4.640 0.001 0.000 0.202 184 D C 1.781 178.054 176.300 -0.045 0.000 0.974 184 D CA 0.548 54.514 54.000 -0.058 0.000 0.841 184 D CB 0.061 40.805 40.800 -0.092 0.000 0.953 184 D HN 0.251 nan 8.370 nan 0.000 0.478 185 I N 1.174 121.711 120.570 -0.055 0.000 2.233 185 I HA -0.176 3.995 4.170 0.001 0.000 0.243 185 I C 2.163 178.301 176.117 0.036 0.000 1.093 185 I CA 0.774 62.071 61.300 -0.006 0.000 1.380 185 I CB -0.842 37.143 38.000 -0.025 0.000 1.067 185 I HN 0.042 nan 8.210 nan 0.000 0.413 186 L N -1.106 120.139 121.223 0.037 0.000 2.610 186 L HA 0.045 4.386 4.340 0.001 0.000 0.232 186 L C 1.756 178.661 176.870 0.059 0.000 1.149 186 L CA 1.204 56.090 54.840 0.076 0.000 0.872 186 L CB -1.111 41.011 42.059 0.105 0.000 0.992 186 L HN 0.193 nan 8.230 nan 0.000 0.447 187 Q N -0.322 119.498 119.800 0.034 0.000 2.378 187 Q HA 0.159 4.500 4.340 0.001 0.000 0.229 187 Q C 1.012 177.023 176.000 0.018 0.000 0.882 187 Q CA 0.505 56.323 55.803 0.025 0.000 0.936 187 Q CB 0.368 29.114 28.738 0.013 0.000 1.092 187 Q HN 0.725 nan 8.270 nan 0.000 0.535 188 N N -1.130 117.579 118.700 0.016 0.000 2.273 188 N HA 0.094 4.834 4.740 0.001 0.000 0.192 188 N C -0.037 175.490 175.510 0.029 0.000 1.132 188 N CA -0.274 52.783 53.050 0.011 0.000 0.887 188 N CB 0.927 39.409 38.487 -0.008 0.000 1.048 188 N HN -0.013 nan 8.380 nan 0.000 0.490 189 C N 1.246 120.577 119.300 0.051 0.000 2.347 189 C HA 0.379 4.840 4.460 0.001 0.000 0.366 189 C C 0.778 175.814 174.990 0.076 0.000 1.241 189 C CA -0.918 58.146 59.018 0.077 0.000 2.360 189 C CB 0.697 28.503 27.740 0.110 0.000 2.290 189 C HN 0.365 nan 8.230 nan 0.000 0.587 190 R N 1.243 121.797 120.500 0.090 0.000 2.537 190 R HA 0.108 4.449 4.340 0.001 0.000 0.280 190 R C -1.681 174.674 176.300 0.091 0.000 1.058 190 R CA -0.596 55.546 56.100 0.069 0.000 1.057 190 R CB 0.100 30.434 30.300 0.057 0.000 0.973 190 R HN 0.508 nan 8.270 nan 0.000 0.438 191 P HA -0.199 nan 4.420 nan 0.000 0.216 191 P C 0.568 177.923 177.300 0.092 0.000 1.150 191 P CA 1.298 64.445 63.100 0.077 0.000 0.843 191 P CB 0.303 32.033 31.700 0.051 0.000 0.787 192 Q N -1.778 118.075 119.800 0.089 0.000 2.360 192 Q HA 0.097 4.437 4.340 0.001 0.000 0.202 192 Q C 0.520 176.607 176.000 0.144 0.000 0.915 192 Q CA 0.543 56.405 55.803 0.099 0.000 0.943 192 Q CB -0.682 28.103 28.738 0.077 0.000 1.064 192 Q HN 0.224 nan 8.270 nan 0.000 0.511 193 T N 2.170 116.832 114.554 0.180 0.000 2.932 193 T HA 0.087 4.438 4.350 0.001 0.000 0.312 193 T C 0.378 175.171 174.700 0.155 0.000 1.071 193 T CA 0.348 62.558 62.100 0.183 0.000 1.128 193 T CB 0.747 69.736 68.868 0.201 0.000 0.984 193 T HN -0.024 nan 8.240 nan 0.000 0.549 194 K N 1.750 122.217 120.400 0.111 0.000 2.138 194 K HA 0.569 4.889 4.320 0.001 0.000 0.263 194 K C -0.869 175.956 176.600 0.375 0.000 0.965 194 K CA -0.844 55.597 56.287 0.257 0.000 0.868 194 K CB 1.687 34.385 32.500 0.329 0.000 1.083 194 K HN 0.257 nan 8.250 nan 0.000 0.443 195 L N 2.176 123.730 121.223 0.551 0.000 2.386 195 L HA 0.439 4.779 4.340 0.001 0.000 0.271 195 L C -1.409 175.848 176.870 0.645 0.000 0.993 195 L CA -0.507 54.674 54.840 0.569 0.000 0.819 195 L CB 1.702 44.028 42.059 0.445 0.000 1.294 195 L HN 0.819 nan 8.230 nan 0.000 0.414 196 C N 6.134 125.716 119.300 0.469 0.000 2.379 196 C HA 0.722 5.182 4.460 0.001 0.000 0.323 196 C C -0.396 174.659 174.990 0.107 0.000 1.262 196 C CA -0.761 58.398 59.018 0.234 0.000 1.581 196 C CB 0.179 27.860 27.740 -0.099 0.000 2.221 196 C HN 0.786 nan 8.230 nan 0.000 0.497 197 I N 5.441 126.055 120.570 0.074 0.000 2.362 197 I HA 0.551 4.721 4.170 0.001 0.000 0.289 197 I C 0.314 176.375 176.117 -0.095 0.000 0.994 197 I CA -0.082 61.146 61.300 -0.120 0.000 1.158 197 I CB 1.585 39.510 38.000 -0.124 0.000 1.315 197 I HN 0.852 nan 8.210 nan 0.000 0.451 198 A N 5.226 127.906 122.820 -0.233 0.000 2.310 198 A HA 0.842 5.162 4.320 0.001 0.000 0.304 198 A C 0.063 177.546 177.584 -0.169 0.000 1.231 198 A CA -0.247 51.690 52.037 -0.167 0.000 0.799 198 A CB 1.079 19.958 19.000 -0.202 0.000 1.162 198 A HN 0.823 nan 8.150 nan 0.000 0.486 199 A N 2.211 125.008 122.820 -0.038 0.000 3.669 199 A HA 0.323 4.643 4.320 0.001 0.000 0.190 199 A C 0.766 178.328 177.584 -0.037 0.000 1.964 199 A CA -0.248 51.763 52.037 -0.044 0.000 1.580 199 A CB -0.159 18.857 19.000 0.027 0.000 1.200 199 A HN 0.672 nan 8.150 nan 0.000 0.359 200 N N 1.734 120.436 118.700 0.003 0.000 3.063 200 N HA 0.063 4.803 4.740 0.001 0.000 0.327 200 N C -0.503 174.999 175.510 -0.013 0.000 1.225 200 N CA 0.283 53.331 53.050 -0.003 0.000 1.184 200 N CB -0.602 37.894 38.487 0.016 0.000 1.438 200 N HN 0.393 nan 8.380 nan 0.000 0.555 201 I N 0.788 121.335 120.570 -0.040 0.000 2.821 201 I HA -0.223 3.947 4.170 0.001 0.000 0.294 201 I C 1.716 177.811 176.117 -0.037 0.000 1.210 201 I CA 0.469 61.738 61.300 -0.052 0.000 1.430 201 I CB -0.130 37.821 38.000 -0.083 0.000 1.356 201 I HN 0.435 nan 8.210 nan 0.000 0.563 202 T N 0.633 115.168 114.554 -0.031 0.000 10.012 202 T HA -0.332 4.019 4.350 0.001 0.000 0.364 202 T C 1.014 175.709 174.700 -0.008 0.000 1.801 202 T CA 1.098 63.186 62.100 -0.020 0.000 2.812 202 T CB -1.983 66.874 68.868 -0.018 0.000 2.543 202 T HN 0.724 nan 8.240 nan 0.000 1.030 203 C N 2.525 121.822 119.300 -0.005 0.000 2.430 203 C HA 0.178 4.638 4.460 0.001 0.000 0.288 203 C C 0.953 175.948 174.990 0.008 0.000 1.448 203 C CA 0.559 59.579 59.018 0.003 0.000 1.784 203 C CB -1.479 26.264 27.740 0.004 0.000 1.776 203 C HN 0.814 nan 8.230 nan 0.000 0.547 204 E N -0.660 119.545 120.200 0.008 0.000 2.937 204 E HA -0.153 4.197 4.350 0.001 0.000 0.152 204 E C 0.587 177.200 176.600 0.021 0.000 1.769 204 E CA 1.156 57.564 56.400 0.012 0.000 0.688 204 E CB -1.535 28.171 29.700 0.009 0.000 1.091 204 E HN 0.852 nan 8.360 nan 0.000 0.362 205 G N 1.753 110.573 108.800 0.033 0.000 3.268 205 G HA2 -0.148 3.813 3.960 0.001 0.000 0.220 205 G HA3 -0.148 3.813 3.960 0.001 0.000 0.220 205 G C 0.052 174.996 174.900 0.072 0.000 0.942 205 G CA -0.093 45.035 45.100 0.047 0.000 0.918 205 G HN 0.335 nan 8.290 nan 0.000 0.658 206 E N 0.214 120.450 120.200 0.060 0.000 2.415 206 E HA 0.378 4.728 4.350 0.001 0.000 0.263 206 E C -1.164 175.516 176.600 0.133 0.000 0.995 206 E CA -0.375 56.064 56.400 0.064 0.000 0.915 206 E CB 0.293 30.000 29.700 0.012 0.000 0.951 206 E HN 0.147 nan 8.360 nan 0.000 0.449 207 F N 6.742 126.672 119.950 -0.033 0.000 2.610 207 F HA 0.406 4.933 4.527 0.000 0.000 0.355 207 F C -1.246 174.535 175.800 -0.031 0.000 1.140 207 F CA -0.612 57.380 58.000 -0.013 0.000 1.037 207 F CB 0.634 39.635 39.000 0.002 0.000 1.287 207 F HN 0.345 nan 8.300 nan 0.000 0.457 208 I N 6.791 127.141 120.570 -0.366 0.000 2.521 208 I HA 0.277 4.448 4.170 0.001 0.000 0.277 208 I C -1.165 174.731 176.117 -0.368 0.000 1.054 208 I CA -0.394 60.725 61.300 -0.300 0.000 1.117 208 I CB 1.427 39.309 38.000 -0.197 0.000 1.217 208 I HN 0.578 nan 8.210 nan 0.000 0.469 209 Q N 3.632 123.210 119.800 -0.370 0.000 2.421 209 Q HA 0.706 5.047 4.340 0.001 0.000 0.280 209 Q C -1.439 174.557 176.000 -0.008 0.000 1.085 209 Q CA -0.795 54.857 55.803 -0.253 0.000 0.807 209 Q CB 2.736 31.257 28.738 -0.362 0.000 1.405 209 Q HN 0.313 nan 8.270 nan 0.000 0.419 210 T N 1.659 116.166 114.554 -0.078 0.000 2.829 210 T HA 0.690 5.041 4.350 0.001 0.000 0.280 210 T C -0.765 173.893 174.700 -0.071 0.000 0.999 210 T CA -0.666 61.446 62.100 0.020 0.000 0.983 210 T CB 1.182 69.936 68.868 -0.191 0.000 0.968 210 T HN 0.539 nan 8.240 nan 0.000 0.446 211 R N 0.468 120.975 120.500 0.011 0.000 2.764 211 R HA 0.574 4.914 4.340 0.001 0.000 0.270 211 R C -0.606 175.700 176.300 0.009 0.000 1.014 211 R CA -0.937 54.974 56.100 -0.315 0.000 0.904 211 R CB 1.465 31.015 30.300 -1.250 0.000 1.236 211 R HN 0.505 nan 8.270 nan 0.000 0.466 212 T N 0.630 115.157 114.554 -0.045 0.000 2.898 212 T HA 0.022 4.372 4.350 0.001 0.000 0.301 212 T C 1.621 176.443 174.700 0.204 0.000 1.049 212 T CA -0.410 61.748 62.100 0.096 0.000 1.095 212 T CB 1.105 69.995 68.868 0.036 0.000 0.976 212 T HN 0.286 nan 8.240 nan 0.000 0.539 213 V N 2.640 122.717 119.914 0.272 0.000 2.255 213 V HA -0.187 3.933 4.120 0.001 0.000 0.247 213 V C 2.625 178.878 176.094 0.266 0.000 1.051 213 V CA 1.811 64.313 62.300 0.336 0.000 1.018 213 V CB -0.632 31.325 31.823 0.224 0.000 0.641 213 V HN 0.864 nan 8.190 nan 0.000 0.445 214 K N -0.158 120.336 120.400 0.158 0.000 2.160 214 K HA -0.245 4.076 4.320 0.001 0.000 0.206 214 K C 1.014 177.668 176.600 0.091 0.000 1.047 214 K CA 1.974 58.327 56.287 0.110 0.000 0.930 214 K CB -0.173 32.368 32.500 0.069 0.000 0.720 214 K HN 0.440 nan 8.250 nan 0.000 0.450 215 D N -1.324 119.101 120.400 0.042 0.000 2.358 215 D HA 0.038 4.678 4.640 0.001 0.000 0.224 215 D C 0.263 176.513 176.300 -0.084 0.000 1.123 215 D CA 0.123 54.088 54.000 -0.058 0.000 0.833 215 D CB -0.071 40.627 40.800 -0.169 0.000 0.946 215 D HN 0.305 nan 8.370 nan 0.000 0.505 216 W N 0.820 122.172 121.300 0.087 0.000 2.996 216 W HA 0.075 4.736 4.660 0.001 0.000 0.270 216 W C 1.986 178.588 176.519 0.138 0.000 1.280 216 W CA -0.379 57.041 57.345 0.124 0.000 1.549 216 W CB 0.535 30.079 29.460 0.140 0.000 1.079 216 W HN -0.197 nan 8.180 nan 0.000 0.629 217 K N -0.046 120.545 120.400 0.318 0.000 2.015 217 K HA -0.212 4.108 4.320 0.001 0.000 0.220 217 K C 2.046 178.791 176.600 0.243 0.000 1.055 217 K CA 1.955 58.383 56.287 0.235 0.000 0.951 217 K CB -1.357 31.239 32.500 0.161 0.000 0.725 217 K HN 0.323 nan 8.250 nan 0.000 0.449 218 G N -0.009 108.956 108.800 0.276 0.000 2.551 218 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 218 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 218 G C 0.424 175.559 174.900 0.391 0.000 1.137 218 G CA 0.285 45.583 45.100 0.329 0.000 0.798 218 G HN 0.343 nan 8.290 nan 0.000 0.536 219 H N -0.864 118.305 119.070 0.164 0.000 2.505 219 H HA 0.348 4.905 4.556 0.000 0.000 0.260 219 H C -0.437 175.089 175.328 0.330 0.000 1.168 219 H CA -1.573 54.587 56.048 0.187 0.000 0.945 219 H CB 0.287 30.122 29.762 0.122 0.000 1.800 219 H HN 0.230 nan 8.280 nan 0.000 0.586 220 I N 3.739 124.567 120.570 0.431 0.000 2.396 220 I HA 0.240 4.410 4.170 0.001 0.000 0.289 220 I C -1.871 174.363 176.117 0.194 0.000 1.056 220 I CA -2.030 59.510 61.300 0.400 0.000 1.365 220 I CB 0.605 38.796 38.000 0.318 0.000 1.407 220 I HN 0.108 nan 8.210 nan 0.000 0.509 221 P HA 0.208 nan 4.420 nan 0.000 0.289 221 P C -0.040 177.267 177.300 0.012 0.000 1.299 221 P CA -0.149 62.893 63.100 -0.097 0.000 0.766 221 P CB 0.778 32.182 31.700 -0.492 0.000 1.226 222 E N 0.298 120.498 120.200 -0.001 0.000 2.013 222 E HA -0.063 4.288 4.350 0.001 0.000 0.194 222 E C 0.338 176.964 176.600 0.045 0.000 0.973 222 E CA 1.135 57.625 56.400 0.151 0.000 0.842 222 E CB -1.403 28.344 29.700 0.079 0.000 0.801 222 E HN 0.444 nan 8.360 nan 0.000 0.476 223 L N 0.214 121.407 121.223 -0.051 0.000 3.823 223 L HA -0.194 4.147 4.340 0.001 0.000 0.525 223 L C 0.398 177.224 176.870 -0.073 0.000 1.247 223 L CA 1.181 55.964 54.840 -0.094 0.000 0.776 223 L CB -2.552 39.399 42.059 -0.181 0.000 1.443 223 L HN 0.141 nan 8.230 nan 0.000 0.831 224 S N -0.928 114.790 115.700 0.032 0.000 2.666 224 S HA 0.253 4.723 4.470 0.001 0.000 0.239 224 S C 1.284 175.941 174.600 0.094 0.000 1.031 224 S CA 0.277 58.529 58.200 0.087 0.000 1.015 224 S CB 0.244 63.573 63.200 0.214 0.000 0.981 224 S HN 0.706 nan 8.310 nan 0.000 0.547 225 K N 1.372 121.808 120.400 0.061 0.000 2.374 225 K HA 0.278 4.598 4.320 0.001 0.000 0.202 225 K C 0.187 176.815 176.600 0.047 0.000 1.040 225 K CA 0.009 56.332 56.287 0.060 0.000 1.085 225 K CB 0.353 32.880 32.500 0.045 0.000 0.873 225 K HN 0.496 nan 8.250 nan 0.000 0.539 226 I N -1.025 119.563 120.570 0.030 0.000 2.769 226 I HA 0.558 4.728 4.170 0.001 0.000 0.298 226 I C -3.168 172.955 176.117 0.011 0.000 1.128 226 I CA -2.892 58.419 61.300 0.020 0.000 1.031 226 I CB 1.483 39.484 38.000 0.002 0.000 1.235 226 I HN -0.161 nan 8.210 nan 0.000 0.423 227 P HA 0.332 nan 4.420 nan 0.000 0.274 227 P C -0.631 176.633 177.300 -0.061 0.000 1.237 227 P CA 0.042 63.149 63.100 0.011 0.000 0.793 227 P CB 1.328 33.052 31.700 0.039 0.000 0.977 228 C N 0.368 119.595 119.300 -0.121 0.000 3.241 228 C HA 0.740 5.200 4.460 0.001 0.000 0.312 228 C C -0.740 173.999 174.990 -0.419 0.000 1.350 228 C CA -0.947 57.897 59.018 -0.290 0.000 1.415 228 C CB 0.213 27.711 27.740 -0.404 0.000 1.770 228 C HN 0.372 nan 8.230 nan 0.000 0.466 229 I N 1.502 121.781 120.570 -0.485 0.000 2.412 229 I HA 0.597 4.767 4.170 0.001 0.000 0.296 229 I C -0.514 175.205 176.117 -0.663 0.000 0.987 229 I CA -0.163 60.878 61.300 -0.431 0.000 1.180 229 I CB 0.956 38.781 38.000 -0.293 0.000 1.340 229 I HN 0.558 nan 8.210 nan 0.000 0.455 230 F N 6.525 126.315 119.950 -0.266 0.000 2.436 230 F HA 0.653 5.180 4.527 0.000 0.000 0.340 230 F C -0.551 174.948 175.800 -0.502 0.000 1.113 230 F CA -0.690 57.060 58.000 -0.417 0.000 1.022 230 F CB 1.159 39.812 39.000 -0.580 0.000 1.128 230 F HN 0.045 nan 8.300 nan 0.000 0.466 231 L N 4.437 125.636 121.223 -0.041 0.000 2.385 231 L HA 0.593 4.933 4.340 0.001 0.000 0.273 231 L C -0.881 176.121 176.870 0.220 0.000 0.990 231 L CA -0.350 54.544 54.840 0.091 0.000 0.821 231 L CB 1.835 44.072 42.059 0.298 0.000 1.279 231 L HN 0.444 nan 8.230 nan 0.000 0.412 232 L N 3.244 124.505 121.223 0.063 0.000 2.329 232 L HA 0.695 5.035 4.340 0.001 0.000 0.279 232 L C -1.038 175.670 176.870 -0.271 0.000 1.014 232 L CA -0.635 54.204 54.840 -0.001 0.000 0.814 232 L CB 1.789 43.906 42.059 0.097 0.000 1.257 232 L HN 0.519 nan 8.230 nan 0.000 0.424 233 Y N 1.769 121.651 120.300 -0.698 0.000 2.930 233 Y HA 0.413 4.963 4.550 0.001 0.000 0.336 233 Y C -1.408 174.164 175.900 -0.548 0.000 1.416 233 Y CA -1.495 56.096 58.100 -0.848 0.000 1.091 233 Y CB 1.421 38.946 38.460 -1.558 0.000 1.631 233 Y HN 0.602 nan 8.280 nan 0.000 0.436 234 K N 1.380 121.065 120.400 -1.192 0.000 2.331 234 K HA 0.682 5.002 4.320 0.001 0.000 0.238 234 K C -1.399 174.997 176.600 -0.340 0.000 1.058 234 K CA -0.885 54.978 56.287 -0.707 0.000 0.871 234 K CB 2.302 34.275 32.500 -0.878 0.000 1.292 234 K HN 0.656 nan 8.250 nan 0.000 0.470 235 L N 0.000 121.138 121.223 -0.141 0.000 2.949 235 L HA 0.000 4.340 4.340 0.001 0.000 0.249 235 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 235 L CB 0.000 42.069 42.059 0.016 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502