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 3mrz_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 2.548 121.249 118.700 0.002 0.000 2.950 2 N HA 0.161 4.901 4.740 -0.000 0.000 0.313 2 N C 0.004 175.516 175.510 0.002 0.000 1.213 2 N CA 0.322 53.373 53.050 0.002 0.000 1.184 2 N CB -0.169 38.319 38.487 0.002 0.000 1.454 2 N HN 0.346 nan 8.380 nan 0.000 0.532 3 R N -1.014 119.487 120.500 0.002 0.000 2.494 3 R HA 0.117 4.457 4.340 -0.000 0.000 0.400 3 R C 1.462 177.764 176.300 0.003 0.000 0.856 3 R CA -0.121 55.980 56.100 0.002 0.000 1.112 3 R CB -0.231 30.070 30.300 0.001 0.000 1.697 3 R HN 0.321 nan 8.270 nan 0.000 0.544 4 G N 1.168 109.971 108.800 0.004 0.000 2.547 4 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.221 4 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.221 4 G C 1.353 176.257 174.900 0.006 0.000 1.140 4 G CA 1.524 46.628 45.100 0.005 0.000 0.760 4 G HN 0.375 nan 8.290 nan 0.000 0.583 5 A N 0.343 123.167 122.820 0.007 0.000 1.841 5 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 5 A C 2.373 179.959 177.584 0.003 0.000 1.195 5 A CA 1.714 53.756 52.037 0.008 0.000 0.611 5 A CB -0.647 18.358 19.000 0.009 0.000 0.835 5 A HN 0.556 nan 8.150 nan 0.000 0.443 6 L N 0.002 121.226 121.223 0.000 0.000 2.129 6 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 6 L C 2.056 178.921 176.870 -0.007 0.000 1.087 6 L CA 1.593 56.430 54.840 -0.005 0.000 0.757 6 L CB -0.484 41.573 42.059 -0.004 0.000 0.896 6 L HN 0.359 nan 8.230 nan 0.000 0.434 7 I N -0.167 120.401 120.570 -0.003 0.000 2.127 7 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 7 I C 2.471 178.585 176.117 -0.004 0.000 1.075 7 I CA 1.568 62.866 61.300 -0.002 0.000 1.334 7 I CB -1.196 36.804 38.000 0.001 0.000 1.040 7 I HN 0.343 nan 8.210 nan 0.000 0.405 8 K N 0.338 120.737 120.400 -0.001 0.000 2.147 8 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 8 K C 2.137 178.726 176.600 -0.019 0.000 1.049 8 K CA 0.941 57.228 56.287 0.001 0.000 0.936 8 K CB -0.124 32.386 32.500 0.015 0.000 0.722 8 K HN 0.279 nan 8.250 nan 0.000 0.446 9 L N 0.345 121.554 121.223 -0.024 0.000 2.217 9 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 9 L C 2.154 178.983 176.870 -0.067 0.000 1.107 9 L CA 0.469 55.278 54.840 -0.052 0.000 0.783 9 L CB -0.273 41.766 42.059 -0.033 0.000 0.919 9 L HN -0.001 nan 8.230 nan 0.000 0.442 10 V N 0.043 119.933 119.914 -0.039 0.000 2.233 10 V HA -0.298 3.821 4.120 -0.000 0.000 0.247 10 V C 2.345 178.423 176.094 -0.027 0.000 1.050 10 V CA 1.896 64.177 62.300 -0.031 0.000 1.010 10 V CB -0.403 31.411 31.823 -0.015 0.000 0.637 10 V HN 0.385 nan 8.190 nan 0.000 0.444 11 E N 0.474 120.666 120.200 -0.013 0.000 2.171 11 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 11 E C 1.569 178.177 176.600 0.014 0.000 0.997 11 E CA 1.147 57.563 56.400 0.028 0.000 0.810 11 E CB -0.308 29.394 29.700 0.004 0.000 0.738 11 E HN 0.470 nan 8.360 nan 0.000 0.467 12 S N 0.961 116.572 115.700 -0.149 0.000 3.864 12 S HA 0.027 4.497 4.470 -0.000 0.000 0.202 12 S C 0.876 175.329 174.600 -0.245 0.000 1.402 12 S CA -0.089 57.872 58.200 -0.397 0.000 1.072 12 S CB -0.383 62.483 63.200 -0.555 0.000 1.383 12 S HN 0.291 nan 8.310 nan 0.000 0.458 13 R N -0.539 119.931 120.500 -0.050 0.000 2.334 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.216 13 R C 0.149 176.380 176.300 -0.114 0.000 0.905 13 R CA 0.193 56.232 56.100 -0.101 0.000 1.064 13 R CB -0.366 29.861 30.300 -0.121 0.000 1.046 13 R HN 0.346 nan 8.270 nan 0.000 0.508 14 Y N 2.257 122.430 120.300 -0.212 0.000 2.584 14 Y HA 0.027 4.577 4.550 -0.000 0.000 0.317 14 Y C 1.321 177.210 175.900 -0.019 0.000 1.208 14 Y CA -0.721 57.333 58.100 -0.078 0.000 1.299 14 Y CB -0.691 37.773 38.460 0.005 0.000 1.047 14 Y HN -0.035 nan 8.280 nan 0.000 0.506 15 V N -0.906 119.007 119.914 -0.003 0.000 3.376 15 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 15 V C 0.279 176.524 176.094 0.253 0.000 1.100 15 V CA -1.049 61.291 62.300 0.068 0.000 1.126 15 V CB 1.146 32.920 31.823 -0.081 0.000 1.085 15 V HN 0.117 nan 8.190 nan 0.000 0.480 16 R N 0.429 121.201 120.500 0.453 0.000 2.604 16 R HA 0.462 4.802 4.340 -0.000 0.000 0.270 16 R C 0.036 176.464 176.300 0.215 0.000 1.052 16 R CA 0.139 56.398 56.100 0.265 0.000 0.902 16 R CB 1.488 31.922 30.300 0.223 0.000 1.233 16 R HN 0.951 nan 8.270 nan 0.000 0.455 17 T N -0.605 114.024 114.554 0.126 0.000 3.003 17 T HA -0.032 4.318 4.350 -0.000 0.000 0.261 17 T C 0.726 175.460 174.700 0.057 0.000 1.003 17 T CA 0.527 62.683 62.100 0.093 0.000 0.917 17 T CB 0.201 69.116 68.868 0.078 0.000 1.084 17 T HN 0.586 nan 8.240 nan 0.000 0.522 18 D N 1.376 121.805 120.400 0.049 0.000 2.354 18 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 18 D C 0.537 176.843 176.300 0.009 0.000 0.970 18 D CA 0.342 54.358 54.000 0.026 0.000 0.905 18 D CB -0.471 40.344 40.800 0.025 0.000 0.903 18 D HN 0.441 nan 8.370 nan 0.000 0.508 19 L N 1.355 122.585 121.223 0.011 0.000 2.313 19 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 19 L C -1.873 175.004 176.870 0.013 0.000 1.092 19 L CA -1.884 52.947 54.840 -0.015 0.000 0.831 19 L CB 0.480 42.528 42.059 -0.019 0.000 1.159 19 L HN -0.229 nan 8.230 nan 0.000 0.442 20 P HA 0.165 nan 4.420 nan 0.000 0.275 20 P C -0.594 176.797 177.300 0.151 0.000 1.270 20 P CA -0.628 62.489 63.100 0.028 0.000 0.791 20 P CB 0.522 32.208 31.700 -0.024 0.000 1.089 21 E N -0.167 120.121 120.200 0.147 0.000 2.371 21 E HA 0.514 4.864 4.350 -0.000 0.000 0.257 21 E C -0.687 176.144 176.600 0.386 0.000 1.134 21 E CA -0.207 56.307 56.400 0.191 0.000 0.919 21 E CB 0.281 30.015 29.700 0.057 0.000 1.025 21 E HN 0.441 nan 8.360 nan 0.000 0.438 22 F N -2.106 117.776 119.950 -0.114 0.000 2.656 22 F HA 0.402 4.929 4.527 -0.000 0.000 0.317 22 F C -1.145 174.588 175.800 -0.113 0.000 1.016 22 F CA -1.162 56.765 58.000 -0.121 0.000 1.097 22 F CB 0.687 39.584 39.000 -0.172 0.000 1.360 22 F HN 0.164 nan 8.300 nan 0.000 0.593 23 R N 2.819 123.262 120.500 -0.095 0.000 2.787 23 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 23 R C -2.739 173.525 176.300 -0.060 0.000 0.993 23 R CA -2.188 53.828 56.100 -0.141 0.000 0.993 23 R CB 1.865 32.110 30.300 -0.093 0.000 1.155 23 R HN 0.345 nan 8.270 nan 0.000 0.486 24 P HA -0.073 nan 4.420 nan 0.000 0.265 24 P C 0.354 177.643 177.300 -0.017 0.000 1.187 24 P CA 0.754 63.831 63.100 -0.039 0.000 0.766 24 P CB 0.516 32.181 31.700 -0.058 0.000 0.820 25 G N 1.327 110.118 108.800 -0.015 0.000 2.144 25 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 25 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 25 G C -0.702 174.205 174.900 0.011 0.000 0.988 25 G CA 0.079 45.176 45.100 -0.005 0.000 0.659 25 G HN 0.789 nan 8.290 nan 0.000 0.522 26 D N -0.156 120.258 120.400 0.023 0.000 2.787 26 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 26 D C 0.053 176.374 176.300 0.035 0.000 1.150 26 D CA -0.108 53.909 54.000 0.029 0.000 0.864 26 D CB 1.271 42.093 40.800 0.036 0.000 1.481 26 D HN 0.157 nan 8.370 nan 0.000 0.509 27 T N 0.352 114.916 114.554 0.017 0.000 2.900 27 T HA 0.488 4.838 4.350 -0.000 0.000 0.307 27 T C -0.467 174.233 174.700 -0.001 0.000 1.065 27 T CA -0.210 61.896 62.100 0.009 0.000 1.105 27 T CB 0.484 69.347 68.868 -0.009 0.000 0.979 27 T HN 0.574 nan 8.240 nan 0.000 0.544 28 V N 5.485 125.394 119.914 -0.007 0.000 2.966 28 V HA 0.615 4.735 4.120 -0.000 0.000 0.288 28 V C -1.483 174.593 176.094 -0.030 0.000 1.380 28 V CA -0.963 61.308 62.300 -0.049 0.000 0.966 28 V CB 2.164 33.918 31.823 -0.114 0.000 1.115 28 V HN 1.154 nan 8.190 nan 0.000 0.436 29 R N 5.000 125.466 120.500 -0.057 0.000 2.514 29 R HA 0.888 5.228 4.340 -0.000 0.000 0.301 29 R C -0.979 175.281 176.300 -0.067 0.000 0.962 29 R CA -0.532 55.550 56.100 -0.029 0.000 0.882 29 R CB 1.993 32.272 30.300 -0.035 0.000 1.143 29 R HN 1.106 nan 8.270 nan 0.000 0.452 30 V N -0.357 119.523 119.914 -0.056 0.000 2.628 30 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 30 V C -0.353 175.696 176.094 -0.075 0.000 1.045 30 V CA -0.795 61.415 62.300 -0.151 0.000 0.905 30 V CB 1.960 33.554 31.823 -0.383 0.000 0.997 30 V HN 0.811 nan 8.190 nan 0.000 0.436 31 S N 3.755 119.426 115.700 -0.048 0.000 2.475 31 S HA 0.630 5.100 4.470 -0.000 0.000 0.281 31 S C -1.004 173.657 174.600 0.103 0.000 1.198 31 S CA -0.191 58.025 58.200 0.026 0.000 1.063 31 S CB 0.609 63.818 63.200 0.015 0.000 0.972 31 S HN 0.781 nan 8.310 nan 0.000 0.486 32 Y N 2.207 122.480 120.300 -0.045 0.000 2.409 32 Y HA 0.331 4.881 4.550 0.000 0.000 0.343 32 Y C 0.082 175.982 175.900 0.001 0.000 0.973 32 Y CA -1.639 56.443 58.100 -0.030 0.000 1.064 32 Y CB 1.107 39.565 38.460 -0.003 0.000 1.207 32 Y HN 0.525 nan 8.280 nan 0.000 0.452 33 K N 5.007 125.240 120.400 -0.278 0.000 2.449 33 K HA 0.219 4.539 4.320 -0.000 0.000 0.237 33 K C -0.708 175.691 176.600 -0.335 0.000 1.265 33 K CA -0.062 56.074 56.287 -0.251 0.000 1.193 33 K CB -0.325 32.053 32.500 -0.203 0.000 1.515 33 K HN 0.281 nan 8.250 nan 0.000 0.259 34 V N 3.152 122.946 119.914 -0.200 0.000 2.555 34 V HA -0.003 4.117 4.120 -0.000 0.000 0.286 34 V C 0.413 176.462 176.094 -0.074 0.000 1.044 34 V CA -0.475 61.750 62.300 -0.124 0.000 1.026 34 V CB 0.477 32.306 31.823 0.011 0.000 0.981 34 V HN 0.537 nan 8.190 nan 0.000 0.480 35 K N 3.425 123.784 120.400 -0.068 0.000 2.258 35 K HA 0.511 4.831 4.320 -0.000 0.000 0.284 35 K C -0.080 176.510 176.600 -0.017 0.000 1.051 35 K CA -0.551 55.712 56.287 -0.040 0.000 0.923 35 K CB 1.709 34.184 32.500 -0.040 0.000 1.046 35 K HN 0.522 nan 8.250 nan 0.000 0.474 36 E N 2.659 122.853 120.200 -0.009 0.000 4.616 36 E HA 0.134 4.484 4.350 -0.000 0.000 0.487 36 E C 1.661 178.261 176.600 -0.000 0.000 1.290 36 E CA 0.916 57.316 56.400 0.000 0.000 3.081 36 E CB -0.353 29.349 29.700 0.003 0.000 1.792 36 E HN 0.746 nan 8.360 nan 0.000 0.672 37 G N -0.285 108.517 108.800 0.003 0.000 2.485 37 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 37 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 37 G C 0.854 175.754 174.900 -0.000 0.000 1.115 37 G CA 1.773 46.874 45.100 0.002 0.000 0.751 37 G HN 0.542 nan 8.290 nan 0.000 0.567 38 N N -1.366 117.332 118.700 -0.002 0.000 2.050 38 N HA -0.044 4.696 4.740 -0.000 0.000 0.293 38 N C 1.036 176.542 175.510 -0.007 0.000 1.155 38 N CA 0.360 53.408 53.050 -0.004 0.000 0.731 38 N CB 0.118 38.603 38.487 -0.002 0.000 1.741 38 N HN 0.518 nan 8.380 nan 0.000 0.662 39 R N 1.050 121.547 120.500 -0.006 0.000 2.879 39 R HA 0.673 5.013 4.340 -0.000 0.000 0.219 39 R C -0.572 175.719 176.300 -0.014 0.000 1.167 39 R CA 0.087 56.183 56.100 -0.008 0.000 1.062 39 R CB -0.529 29.768 30.300 -0.005 0.000 1.093 39 R HN -0.088 nan 8.270 nan 0.000 0.510 40 T N -0.683 113.862 114.554 -0.015 0.000 2.916 40 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 40 T C -0.883 173.807 174.700 -0.017 0.000 1.119 40 T CA -0.872 61.214 62.100 -0.023 0.000 1.008 40 T CB 1.897 70.747 68.868 -0.029 0.000 1.129 40 T HN 0.394 nan 8.240 nan 0.000 0.480 41 R N 0.981 121.469 120.500 -0.020 0.000 2.909 41 R HA 0.611 4.951 4.340 -0.000 0.000 0.262 41 R C -1.562 174.734 176.300 -0.007 0.000 1.095 41 R CA -0.858 55.238 56.100 -0.007 0.000 0.965 41 R CB 1.328 31.631 30.300 0.005 0.000 1.300 41 R HN 0.783 nan 8.270 nan 0.000 0.442 42 I N -0.185 120.393 120.570 0.013 0.000 2.521 42 I HA 0.419 4.589 4.170 -0.000 0.000 0.277 42 I C -0.305 175.848 176.117 0.059 0.000 1.054 42 I CA -0.723 60.595 61.300 0.031 0.000 1.117 42 I CB 1.732 39.746 38.000 0.024 0.000 1.217 42 I HN 0.312 nan 8.210 nan 0.000 0.469 43 Q N 4.608 124.466 119.800 0.097 0.000 2.295 43 Q HA 0.195 4.535 4.340 -0.000 0.000 0.259 43 Q C -0.890 175.196 176.000 0.144 0.000 0.976 43 Q CA -0.295 55.581 55.803 0.123 0.000 0.923 43 Q CB 1.008 29.840 28.738 0.156 0.000 1.185 43 Q HN 0.607 nan 8.270 nan 0.000 0.410 44 D N 3.190 123.655 120.400 0.108 0.000 2.313 44 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 44 D C -1.227 175.177 176.300 0.172 0.000 1.094 44 D CA 0.187 54.247 54.000 0.100 0.000 0.925 44 D CB 0.586 41.412 40.800 0.044 0.000 1.188 44 D HN 0.442 nan 8.370 nan 0.000 0.430 45 F N 1.159 121.096 119.950 -0.021 0.000 2.902 45 F HA 0.203 4.730 4.527 -0.000 0.000 0.368 45 F C -0.603 175.188 175.800 -0.015 0.000 1.202 45 F CA -0.857 57.141 58.000 -0.003 0.000 1.109 45 F CB 1.193 40.216 39.000 0.038 0.000 1.418 45 F HN 0.055 nan 8.300 nan 0.000 0.527 46 E N 3.703 123.701 120.200 -0.337 0.000 2.194 46 E HA 0.664 5.014 4.350 -0.000 0.000 0.284 46 E C -0.143 176.230 176.600 -0.378 0.000 1.035 46 E CA 0.020 56.269 56.400 -0.252 0.000 0.836 46 E CB 1.089 30.685 29.700 -0.175 0.000 1.070 46 E HN 0.865 nan 8.360 nan 0.000 0.401 47 G N 2.835 111.533 108.800 -0.171 0.000 2.387 47 G HA2 0.341 4.301 3.960 -0.000 0.000 0.294 47 G HA3 0.341 4.301 3.960 -0.000 0.000 0.294 47 G C -1.372 173.548 174.900 0.033 0.000 1.509 47 G CA -0.961 44.078 45.100 -0.102 0.000 0.806 47 G HN 0.398 nan 8.290 nan 0.000 0.546 48 I N 0.331 120.920 120.570 0.032 0.000 2.638 48 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 48 I C 0.918 177.092 176.117 0.094 0.000 1.088 48 I CA -0.543 60.783 61.300 0.044 0.000 1.397 48 I CB 1.660 39.662 38.000 0.003 0.000 1.414 48 I HN 0.300 nan 8.210 nan 0.000 0.566 49 V N 6.810 126.784 119.914 0.100 0.000 2.488 49 V HA 0.183 4.303 4.120 -0.000 0.000 0.277 49 V C 0.564 176.675 176.094 0.029 0.000 1.046 49 V CA 0.345 62.727 62.300 0.136 0.000 0.986 49 V CB 0.829 32.762 31.823 0.183 0.000 0.989 49 V HN 0.669 nan 8.190 nan 0.000 0.475 50 I N 5.775 126.346 120.570 0.001 0.000 3.172 50 I HA 0.375 4.545 4.170 -0.000 0.000 0.278 50 I C 1.037 177.038 176.117 -0.194 0.000 1.174 50 I CA 0.732 61.942 61.300 -0.151 0.000 1.445 50 I CB -0.061 37.818 38.000 -0.202 0.000 1.175 50 I HN 0.674 nan 8.210 nan 0.000 0.447 51 R N 0.958 121.413 120.500 -0.074 0.000 2.698 51 R HA 0.614 4.954 4.340 -0.000 0.000 0.275 51 R C -1.817 174.521 176.300 0.063 0.000 1.001 51 R CA -0.535 55.531 56.100 -0.057 0.000 0.896 51 R CB 1.841 32.103 30.300 -0.063 0.000 1.218 51 R HN -0.006 nan 8.270 nan 0.000 0.462 52 I N 4.083 124.670 120.570 0.028 0.000 2.521 52 I HA 0.293 4.463 4.170 -0.000 0.000 0.277 52 I C -0.003 176.136 176.117 0.037 0.000 1.054 52 I CA -0.592 60.741 61.300 0.055 0.000 1.117 52 I CB 1.716 39.665 38.000 -0.086 0.000 1.217 52 I HN 0.508 nan 8.210 nan 0.000 0.469 53 R N 6.861 127.402 120.500 0.068 0.000 2.893 53 R HA 0.248 4.588 4.340 -0.000 0.000 0.243 53 R C -0.116 176.208 176.300 0.040 0.000 1.481 53 R CA -0.435 55.691 56.100 0.043 0.000 1.250 53 R CB 0.085 30.406 30.300 0.034 0.000 1.213 53 R HN 0.532 nan 8.270 nan 0.000 0.609 54 R N 2.163 122.678 120.500 0.026 0.000 2.537 54 R HA 0.003 4.343 4.340 -0.000 0.000 0.280 54 R C 0.008 176.329 176.300 0.034 0.000 1.058 54 R CA 0.096 56.213 56.100 0.028 0.000 1.057 54 R CB 0.375 30.681 30.300 0.009 0.000 0.973 54 R HN 0.452 nan 8.270 nan 0.000 0.438 55 N N 0.742 119.471 118.700 0.049 0.000 2.861 55 N HA 0.084 4.824 4.740 -0.000 0.000 0.203 55 N C -0.005 175.549 175.510 0.074 0.000 1.339 55 N CA 0.823 53.902 53.050 0.048 0.000 1.208 55 N CB 0.289 38.794 38.487 0.031 0.000 1.579 55 N HN 0.839 nan 8.380 nan 0.000 0.583 56 G N 1.274 110.129 108.800 0.092 0.000 2.591 56 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.298 56 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.298 56 G C 0.381 175.407 174.900 0.210 0.000 1.195 56 G CA 0.313 45.491 45.100 0.130 0.000 0.989 56 G HN 0.468 nan 8.290 nan 0.000 0.551 57 F N 3.567 123.531 119.950 0.024 0.000 2.380 57 F HA 0.269 4.796 4.527 -0.000 0.000 0.295 57 F C 2.027 177.876 175.800 0.082 0.000 1.292 57 F CA 0.993 58.997 58.000 0.008 0.000 1.248 57 F CB 0.194 39.154 39.000 -0.067 0.000 1.338 57 F HN 1.069 nan 8.300 nan 0.000 0.524 58 N N 0.383 118.486 118.700 -0.995 0.000 2.677 58 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 58 N C -0.251 175.149 175.510 -0.183 0.000 1.073 58 N CA 0.520 53.187 53.050 -0.637 0.000 0.737 58 N CB -2.344 35.841 38.487 -0.504 0.000 0.999 58 N HN 0.558 nan 8.380 nan 0.000 0.543 59 T N 0.933 115.474 114.554 -0.022 0.000 2.743 59 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 59 T C 1.072 175.831 174.700 0.099 0.000 0.908 59 T CA 0.376 62.510 62.100 0.057 0.000 1.092 59 T CB 0.421 69.355 68.868 0.109 0.000 0.882 59 T HN 0.407 nan 8.240 nan 0.000 0.531 60 T N 2.951 117.539 114.554 0.057 0.000 2.770 60 T HA 0.696 5.046 4.350 -0.000 0.000 0.281 60 T C -0.253 174.570 174.700 0.205 0.000 0.981 60 T CA -0.717 61.412 62.100 0.048 0.000 0.955 60 T CB 0.559 69.384 68.868 -0.071 0.000 1.060 60 T HN 0.804 nan 8.240 nan 0.000 0.531 61 F N -2.191 117.789 119.950 0.049 0.000 2.708 61 F HA 0.616 5.143 4.527 -0.000 0.000 0.309 61 F C -0.663 175.182 175.800 0.074 0.000 1.120 61 F CA -0.940 57.104 58.000 0.074 0.000 0.978 61 F CB 0.938 40.036 39.000 0.163 0.000 1.283 61 F HN 0.938 nan 8.300 nan 0.000 0.439 62 T N 0.183 114.841 114.554 0.173 0.000 2.940 62 T HA 0.883 5.233 4.350 -0.000 0.000 0.288 62 T C -1.429 173.399 174.700 0.213 0.000 1.033 62 T CA -0.794 61.330 62.100 0.039 0.000 1.033 62 T CB 1.809 70.666 68.868 -0.018 0.000 1.079 62 T HN 0.959 nan 8.240 nan 0.000 0.496 63 V N 1.822 121.838 119.914 0.170 0.000 2.668 63 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 63 V C -0.270 176.002 176.094 0.296 0.000 1.071 63 V CA -0.995 61.492 62.300 0.311 0.000 0.894 63 V CB 1.846 34.007 31.823 0.564 0.000 1.008 63 V HN 1.072 nan 8.190 nan 0.000 0.425 64 R N 3.919 124.539 120.500 0.199 0.000 2.637 64 R HA 0.833 5.173 4.340 -0.000 0.000 0.291 64 R C -0.905 175.445 176.300 0.083 0.000 0.963 64 R CA -0.646 55.542 56.100 0.146 0.000 0.901 64 R CB 1.875 32.211 30.300 0.059 0.000 1.160 64 R HN 0.900 nan 8.270 nan 0.000 0.457 65 K N 0.992 121.415 120.400 0.039 0.000 2.551 65 K HA 0.334 4.654 4.320 -0.000 0.000 0.269 65 K C -1.505 175.062 176.600 -0.054 0.000 0.949 65 K CA -1.013 55.230 56.287 -0.074 0.000 0.849 65 K CB 1.874 34.206 32.500 -0.280 0.000 1.411 65 K HN 0.219 nan 8.250 nan 0.000 0.432 66 V N 1.254 121.135 119.914 -0.056 0.000 2.686 66 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 66 V C -0.273 175.786 176.094 -0.057 0.000 1.055 66 V CA -0.191 62.092 62.300 -0.029 0.000 1.050 66 V CB 1.222 33.043 31.823 -0.004 0.000 0.984 66 V HN 0.809 nan 8.190 nan 0.000 0.482 67 S N 4.102 119.779 115.700 -0.039 0.000 2.461 67 S HA 0.417 4.887 4.470 -0.000 0.000 0.216 67 S C -0.585 174.014 174.600 -0.003 0.000 1.201 67 S CA -0.499 57.626 58.200 -0.126 0.000 1.171 67 S CB -0.100 62.971 63.200 -0.214 0.000 1.169 67 S HN 0.745 nan 8.310 nan 0.000 0.456 68 Y N 2.103 122.398 120.300 -0.009 0.000 3.125 68 Y HA -0.338 4.212 4.550 -0.000 0.000 0.200 68 Y C 1.539 177.440 175.900 0.001 0.000 1.373 68 Y CA 0.410 58.508 58.100 -0.002 0.000 1.180 68 Y CB -1.665 36.797 38.460 0.002 0.000 1.381 68 Y HN 1.202 nan 8.280 nan 0.000 0.501 69 G N -1.470 107.418 108.800 0.146 0.000 2.347 69 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 69 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 69 G C -0.034 174.903 174.900 0.061 0.000 1.037 69 G CA 0.081 45.230 45.100 0.082 0.000 0.622 69 G HN 0.500 nan 8.290 nan 0.000 0.521 70 V N 1.681 121.632 119.914 0.062 0.000 2.427 70 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 70 V C 1.027 177.135 176.094 0.022 0.000 1.034 70 V CA -0.031 62.292 62.300 0.038 0.000 0.893 70 V CB 1.504 33.348 31.823 0.036 0.000 0.982 70 V HN 0.829 nan 8.190 nan 0.000 0.452 71 G N 4.161 112.975 108.800 0.023 0.000 2.356 71 G HA2 0.494 4.454 3.960 -0.000 0.000 0.300 71 G HA3 0.494 4.454 3.960 -0.000 0.000 0.300 71 G C -0.565 174.356 174.900 0.035 0.000 1.107 71 G CA -0.149 44.964 45.100 0.023 0.000 0.960 71 G HN 0.520 nan 8.290 nan 0.000 0.418 72 V N 2.931 122.878 119.914 0.055 0.000 2.612 72 V HA 0.443 4.563 4.120 -0.000 0.000 0.301 72 V C -0.082 176.100 176.094 0.148 0.000 1.046 72 V CA -0.714 61.642 62.300 0.092 0.000 0.946 72 V CB 1.787 33.687 31.823 0.130 0.000 1.003 72 V HN 0.800 nan 8.190 nan 0.000 0.459 73 E N 3.676 123.921 120.200 0.074 0.000 2.210 73 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 73 E C -0.969 175.546 176.600 -0.141 0.000 0.883 73 E CA -0.806 55.614 56.400 0.033 0.000 0.761 73 E CB 2.649 32.352 29.700 0.004 0.000 1.156 73 E HN 0.446 nan 8.360 nan 0.000 0.412 74 R N 2.549 122.865 120.500 -0.307 0.000 2.476 74 R HA 0.389 4.729 4.340 -0.000 0.000 0.305 74 R C -0.992 174.746 176.300 -0.936 0.000 0.965 74 R CA -0.906 54.735 56.100 -0.766 0.000 0.867 74 R CB 1.155 30.696 30.300 -1.264 0.000 1.176 74 R HN 0.420 nan 8.270 nan 0.000 0.447 75 I N 4.285 124.331 120.570 -0.873 0.000 2.342 75 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 75 I C -0.474 174.996 176.117 -1.078 0.000 1.010 75 I CA 0.087 60.931 61.300 -0.759 0.000 1.308 75 I CB 0.570 38.320 38.000 -0.417 0.000 1.400 75 I HN 0.354 nan 8.210 nan 0.000 0.488 76 F N 6.462 125.925 119.950 -0.810 0.000 2.532 76 F HA 0.562 5.089 4.527 -0.000 0.000 0.321 76 F C -2.252 173.165 175.800 -0.639 0.000 1.089 76 F CA -2.502 55.010 58.000 -0.813 0.000 0.926 76 F CB 1.477 39.856 39.000 -1.035 0.000 1.168 76 F HN 0.258 nan 8.300 nan 0.000 0.459 77 P HA 0.151 nan 4.420 nan 0.000 0.276 77 P C 0.751 178.125 177.300 0.122 0.000 1.235 77 P CA -0.089 62.995 63.100 -0.026 0.000 0.772 77 P CB 1.008 32.697 31.700 -0.020 0.000 0.871 78 L N 3.380 124.728 121.223 0.208 0.000 1.955 78 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 78 L C 1.029 177.941 176.870 0.071 0.000 1.072 78 L CA 1.774 56.760 54.840 0.244 0.000 0.755 78 L CB -0.514 41.603 42.059 0.097 0.000 0.888 78 L HN 0.559 nan 8.230 nan 0.000 0.432 79 H N -1.110 118.071 119.070 0.185 0.000 2.842 79 H HA 0.082 4.638 4.556 -0.000 0.000 0.312 79 H C 0.328 175.791 175.328 0.224 0.000 1.137 79 H CA -0.169 56.034 56.048 0.258 0.000 1.176 79 H CB -0.233 29.839 29.762 0.516 0.000 1.361 79 H HN 0.039 nan 8.280 nan 0.000 0.557 80 S N 1.395 117.236 115.700 0.235 0.000 2.474 80 S HA 0.075 4.545 4.470 -0.000 0.000 0.276 80 S C -1.348 173.380 174.600 0.212 0.000 1.227 80 S CA -1.485 56.845 58.200 0.216 0.000 1.050 80 S CB 0.724 64.053 63.200 0.215 0.000 0.939 80 S HN 0.197 nan 8.310 nan 0.000 0.490 81 P HA -0.022 nan 4.420 nan 0.000 0.222 81 P C 0.967 178.330 177.300 0.105 0.000 1.147 81 P CA 0.867 64.058 63.100 0.152 0.000 0.790 81 P CB 0.085 31.873 31.700 0.148 0.000 0.780 82 L N -1.403 119.886 121.223 0.110 0.000 2.478 82 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 82 L C 1.050 177.991 176.870 0.118 0.000 1.140 82 L CA 0.174 55.017 54.840 0.006 0.000 0.842 82 L CB -0.525 41.413 42.059 -0.201 0.000 0.953 82 L HN -0.053 nan 8.230 nan 0.000 0.452 83 I N 1.029 121.738 120.570 0.232 0.000 2.372 83 I HA -0.079 4.091 4.170 -0.000 0.000 0.298 83 I C 1.294 177.464 176.117 0.088 0.000 1.137 83 I CA -0.154 61.261 61.300 0.193 0.000 1.314 83 I CB 0.861 38.927 38.000 0.111 0.000 1.444 83 I HN 0.193 nan 8.210 nan 0.000 0.541 84 Q N 6.816 126.658 119.800 0.070 0.000 1.917 84 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 84 Q C -0.133 175.871 176.000 0.007 0.000 0.988 84 Q CA 1.932 57.753 55.803 0.030 0.000 0.851 84 Q CB 0.291 29.042 28.738 0.022 0.000 0.916 84 Q HN 0.516 nan 8.270 nan 0.000 0.424 85 K N 0.420 120.813 120.400 -0.012 0.000 2.668 85 K HA 0.308 4.628 4.320 -0.000 0.000 0.246 85 K C -1.352 175.201 176.600 -0.077 0.000 0.976 85 K CA -0.385 55.880 56.287 -0.038 0.000 0.902 85 K CB 1.763 34.246 32.500 -0.028 0.000 1.172 85 K HN 0.272 nan 8.250 nan 0.000 0.452 86 I N 3.102 123.600 120.570 -0.121 0.000 2.337 86 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 86 I C -1.162 174.841 176.117 -0.191 0.000 1.046 86 I CA 0.247 61.426 61.300 -0.201 0.000 1.324 86 I CB 0.487 38.291 38.000 -0.325 0.000 1.409 86 I HN 0.630 nan 8.210 nan 0.000 0.494 87 D N 7.334 127.638 120.400 -0.161 0.000 2.375 87 D HA 0.347 4.987 4.640 -0.000 0.000 0.247 87 D C -0.034 176.191 176.300 -0.126 0.000 1.061 87 D CA -0.333 53.594 54.000 -0.121 0.000 0.834 87 D CB 2.238 42.992 40.800 -0.076 0.000 1.247 87 D HN 0.423 nan 8.370 nan 0.000 0.489 88 I N 2.457 122.962 120.570 -0.109 0.000 2.779 88 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 88 I C 0.486 176.572 176.117 -0.051 0.000 1.134 88 I CA 0.446 61.697 61.300 -0.081 0.000 1.398 88 I CB 1.476 39.445 38.000 -0.051 0.000 1.404 88 I HN 0.283 nan 8.210 nan 0.000 0.587 89 V N 4.378 124.270 119.914 -0.038 0.000 3.221 89 V HA 0.424 4.544 4.120 -0.000 0.000 0.254 89 V C -0.711 175.373 176.094 -0.017 0.000 1.586 89 V CA 0.626 62.910 62.300 -0.028 0.000 1.074 89 V CB 0.137 31.940 31.823 -0.032 0.000 0.912 89 V HN 0.888 nan 8.190 nan 0.000 0.426 90 Q N 0.961 120.754 119.800 -0.011 0.000 2.599 90 Q HA 0.420 4.760 4.340 -0.000 0.000 0.248 90 Q C -1.397 174.606 176.000 0.005 0.000 0.964 90 Q CA -0.240 55.561 55.803 -0.003 0.000 1.011 90 Q CB 1.308 30.044 28.738 -0.004 0.000 1.592 90 Q HN 0.499 nan 8.270 nan 0.000 0.443 91 R N 1.325 121.830 120.500 0.009 0.000 2.732 91 R HA 0.948 5.288 4.340 -0.000 0.000 0.278 91 R C -0.275 176.033 176.300 0.013 0.000 0.976 91 R CA -0.675 55.433 56.100 0.015 0.000 0.963 91 R CB 2.131 32.441 30.300 0.017 0.000 1.150 91 R HN 0.713 nan 8.270 nan 0.000 0.478 92 G N 0.594 109.404 108.800 0.016 0.000 2.694 92 G HA2 0.348 4.308 3.960 -0.000 0.000 0.290 92 G HA3 0.348 4.308 3.960 -0.000 0.000 0.290 92 G C -1.412 173.501 174.900 0.021 0.000 1.386 92 G CA -0.914 44.197 45.100 0.018 0.000 0.872 92 G HN 0.326 nan 8.290 nan 0.000 0.475 93 R N 0.498 121.013 120.500 0.026 0.000 2.446 93 R HA 0.415 4.755 4.340 -0.000 0.000 0.325 93 R C 1.260 177.585 176.300 0.041 0.000 0.997 93 R CA 0.967 57.084 56.100 0.029 0.000 1.010 93 R CB 0.257 30.575 30.300 0.029 0.000 0.946 93 R HN 0.620 nan 8.270 nan 0.000 0.422 94 A N 4.309 127.148 122.820 0.032 0.000 1.821 94 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 94 A C 1.278 178.900 177.584 0.064 0.000 1.214 94 A CA 1.433 53.493 52.037 0.039 0.000 0.608 94 A CB -0.303 18.707 19.000 0.017 0.000 0.862 94 A HN 0.825 nan 8.150 nan 0.000 0.448 95 R N -2.104 118.422 120.500 0.044 0.000 3.977 95 R HA -0.180 4.160 4.340 -0.000 0.000 0.428 95 R C 0.165 176.498 176.300 0.055 0.000 1.079 95 R CA 1.939 58.064 56.100 0.041 0.000 1.269 95 R CB -1.629 28.695 30.300 0.040 0.000 1.856 95 R HN 0.885 nan 8.270 nan 0.000 0.551 96 R N -2.491 118.052 120.500 0.072 0.000 2.728 96 R HA 0.560 4.900 4.340 -0.000 0.000 0.259 96 R C 0.148 176.485 176.300 0.061 0.000 1.057 96 R CA 0.062 56.215 56.100 0.090 0.000 0.908 96 R CB 0.253 30.661 30.300 0.180 0.000 1.259 96 R HN 0.043 nan 8.270 nan 0.000 0.472 97 A N 2.696 125.543 122.820 0.044 0.000 1.935 97 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 97 A C -0.215 177.353 177.584 -0.027 0.000 1.388 97 A CA 0.903 52.945 52.037 0.008 0.000 0.600 97 A CB -0.434 18.575 19.000 0.015 0.000 1.011 97 A HN 0.513 nan 8.150 nan 0.000 0.481 98 K N 0.660 121.045 120.400 -0.025 0.000 2.349 98 K HA 0.403 4.723 4.320 -0.000 0.000 0.288 98 K C -1.098 175.402 176.600 -0.167 0.000 1.058 98 K CA 0.214 56.403 56.287 -0.164 0.000 0.953 98 K CB 0.438 32.916 32.500 -0.036 0.000 0.997 98 K HN 0.386 nan 8.250 nan 0.000 0.477 99 L N 1.472 122.464 121.223 -0.385 0.000 2.709 99 L HA 0.364 4.704 4.340 -0.000 0.000 0.236 99 L C -0.339 176.132 176.870 -0.664 0.000 1.266 99 L CA -0.335 54.228 54.840 -0.461 0.000 0.987 99 L CB -0.348 41.376 42.059 -0.559 0.000 1.306 99 L HN 0.499 nan 8.230 nan 0.000 0.467 100 Y N 0.093 120.281 120.300 -0.187 0.000 2.509 100 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 100 Y C 2.012 177.833 175.900 -0.132 0.000 1.133 100 Y CA 0.951 58.972 58.100 -0.131 0.000 1.283 100 Y CB -0.590 37.858 38.460 -0.020 0.000 1.001 100 Y HN 0.597 nan 8.280 nan 0.000 0.555 101 F N 0.114 120.149 119.950 0.142 0.000 2.449 101 F HA -0.145 4.382 4.527 0.000 0.000 0.299 101 F C 1.783 177.619 175.800 0.061 0.000 1.092 101 F CA 0.470 58.523 58.000 0.089 0.000 1.446 101 F CB -1.407 37.631 39.000 0.063 0.000 1.084 101 F HN 0.156 nan 8.300 nan 0.000 0.567 102 I N -0.344 120.029 120.570 -0.327 0.000 2.439 102 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 102 I C 2.455 178.560 176.117 -0.021 0.000 1.139 102 I CA 0.892 62.098 61.300 -0.157 0.000 1.438 102 I CB -0.593 37.248 38.000 -0.264 0.000 1.085 102 I HN -0.007 nan 8.210 nan 0.000 0.427 103 R N 1.570 122.068 120.500 -0.003 0.000 2.103 103 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 103 R C 2.055 178.386 176.300 0.052 0.000 1.142 103 R CA 1.978 58.100 56.100 0.037 0.000 0.960 103 R CB -0.707 29.633 30.300 0.067 0.000 0.858 103 R HN 0.548 nan 8.270 nan 0.000 0.439 104 N N 0.348 119.095 118.700 0.078 0.000 2.188 104 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 104 N C 0.515 176.068 175.510 0.073 0.000 1.018 104 N CA 1.001 54.099 53.050 0.080 0.000 0.858 104 N CB 0.219 38.769 38.487 0.104 0.000 0.989 104 N HN 0.174 nan 8.380 nan 0.000 0.426 105 L N 1.448 122.723 121.223 0.086 0.000 2.495 105 L HA 0.215 4.555 4.340 -0.000 0.000 0.248 105 L C -0.413 176.492 176.870 0.060 0.000 1.229 105 L CA -0.407 54.478 54.840 0.075 0.000 0.942 105 L CB 0.893 43.009 42.059 0.095 0.000 1.242 105 L HN -0.054 nan 8.230 nan 0.000 0.484 106 S N -0.107 115.617 115.700 0.041 0.000 2.681 106 S HA 0.559 5.029 4.470 -0.000 0.000 0.313 106 S C -0.480 174.136 174.600 0.027 0.000 1.137 106 S CA -0.582 57.635 58.200 0.028 0.000 1.045 106 S CB 0.172 63.384 63.200 0.020 0.000 1.208 106 S HN 0.604 nan 8.310 nan 0.000 0.523 107 D N 2.068 122.486 120.400 0.030 0.000 2.865 107 D HA 0.171 4.811 4.640 -0.000 0.000 0.343 107 D C 0.610 176.926 176.300 0.027 0.000 1.372 107 D CA -0.971 53.045 54.000 0.026 0.000 0.862 107 D CB 0.032 40.849 40.800 0.028 0.000 1.425 107 D HN 0.320 nan 8.370 nan 0.000 0.501 108 R N 0.067 120.581 120.500 0.023 0.000 2.249 108 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 108 R C 1.129 177.446 176.300 0.027 0.000 1.121 108 R CA 1.590 57.703 56.100 0.021 0.000 0.997 108 R CB -0.755 29.555 30.300 0.017 0.000 0.867 108 R HN 0.518 nan 8.270 nan 0.000 0.465 109 E N 0.156 120.376 120.200 0.033 0.000 2.208 109 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 109 E C 1.487 178.122 176.600 0.058 0.000 0.988 109 E CA 0.745 57.170 56.400 0.042 0.000 0.828 109 E CB -0.086 29.641 29.700 0.044 0.000 0.763 109 E HN 0.277 nan 8.360 nan 0.000 0.478 110 I N 1.531 122.137 120.570 0.058 0.000 2.394 110 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 110 I C 1.966 178.116 176.117 0.055 0.000 1.136 110 I CA 1.188 62.529 61.300 0.069 0.000 1.425 110 I CB -0.011 38.016 38.000 0.045 0.000 1.079 110 I HN -0.042 nan 8.210 nan 0.000 0.425 111 R N 0.369 120.892 120.500 0.038 0.000 2.073 111 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 111 R C 2.055 178.375 176.300 0.033 0.000 1.120 111 R CA 1.551 57.669 56.100 0.030 0.000 0.967 111 R CB -0.627 29.685 30.300 0.021 0.000 0.862 111 R HN 0.353 nan 8.270 nan 0.000 0.436 112 R N 0.967 121.488 120.500 0.034 0.000 2.299 112 R HA 0.057 4.397 4.340 -0.000 0.000 0.197 112 R C 1.651 177.975 176.300 0.040 0.000 0.971 112 R CA 1.068 57.187 56.100 0.031 0.000 1.030 112 R CB -0.022 30.293 30.300 0.024 0.000 0.932 112 R HN -0.004 nan 8.270 nan 0.000 0.477 113 K N 0.521 120.958 120.400 0.061 0.000 2.211 113 K HA 0.247 4.567 4.320 -0.000 0.000 0.201 113 K C -0.048 176.613 176.600 0.103 0.000 1.052 113 K CA 0.569 56.909 56.287 0.087 0.000 0.973 113 K CB 0.439 33.026 32.500 0.145 0.000 0.766 113 K HN 0.208 nan 8.250 nan 0.000 0.466 114 L N 3.408 124.682 121.223 0.086 0.000 2.321 114 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 114 L C 0.181 177.077 176.870 0.044 0.000 1.050 114 L CA -0.904 53.978 54.840 0.070 0.000 0.893 114 L CB 0.884 42.977 42.059 0.056 0.000 1.272 114 L HN 0.097 nan 8.230 nan 0.000 0.435 115 R N 2.203 122.727 120.500 0.039 0.000 3.357 115 R HA 0.463 4.803 4.340 -0.000 0.000 0.218 115 R C 0.152 176.465 176.300 0.021 0.000 1.015 115 R CA -0.323 55.792 56.100 0.026 0.000 1.122 115 R CB 0.103 30.416 30.300 0.022 0.000 0.804 115 R HN 0.520 nan 8.270 nan 0.000 0.466 116 A N 1.126 123.956 122.820 0.016 0.000 2.340 116 A HA 0.168 4.488 4.320 -0.000 0.000 0.297 116 A C -0.960 176.631 177.584 0.011 0.000 1.195 116 A CA -0.660 51.385 52.037 0.013 0.000 0.769 116 A CB 0.746 19.752 19.000 0.010 0.000 1.163 116 A HN 0.505 nan 8.150 nan 0.000 0.472 117 D N 2.357 122.763 120.400 0.011 0.000 2.482 117 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 117 D C 1.391 177.695 176.300 0.007 0.000 1.242 117 D CA 0.223 54.228 54.000 0.009 0.000 1.097 117 D CB 0.090 40.896 40.800 0.009 0.000 1.109 117 D HN 0.536 nan 8.370 nan 0.000 0.510 118 R N 2.260 122.764 120.500 0.006 0.000 2.200 118 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 118 R C 1.936 178.238 176.300 0.004 0.000 1.127 118 R CA 0.855 56.958 56.100 0.005 0.000 0.989 118 R CB 0.049 30.352 30.300 0.004 0.000 0.869 118 R HN 0.370 nan 8.270 nan 0.000 0.459 119 K N 1.440 121.843 120.400 0.004 0.000 1.978 119 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 119 K C 2.026 178.628 176.600 0.003 0.000 1.049 119 K CA 1.507 57.796 56.287 0.003 0.000 0.939 119 K CB -0.008 32.494 32.500 0.003 0.000 0.721 119 K HN 0.096 nan 8.250 nan 0.000 0.441 120 R N 0.384 120.886 120.500 0.004 0.000 2.120 120 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 120 R C 2.424 178.727 176.300 0.005 0.000 1.123 120 R CA 1.319 57.421 56.100 0.004 0.000 0.975 120 R CB -0.334 29.969 30.300 0.005 0.000 0.866 120 R HN 0.335 nan 8.270 nan 0.000 0.446 121 I N 1.059 121.631 120.570 0.005 0.000 2.163 121 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 121 I C 1.500 177.618 176.117 0.003 0.000 1.085 121 I CA 1.495 62.797 61.300 0.004 0.000 1.347 121 I CB -0.367 37.635 38.000 0.004 0.000 1.044 121 I HN 0.105 nan 8.210 nan 0.000 0.408 122 D N 1.024 121.426 120.400 0.002 0.000 2.084 122 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 122 D C 2.192 178.493 176.300 0.002 0.000 0.990 122 D CA 1.250 55.251 54.000 0.002 0.000 0.826 122 D CB -0.205 40.596 40.800 0.002 0.000 0.971 122 D HN 0.214 nan 8.370 nan 0.000 0.453 123 K N 0.309 120.710 120.400 0.002 0.000 2.113 123 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 123 K C 1.507 178.109 176.600 0.003 0.000 1.047 123 K CA 1.393 57.681 56.287 0.002 0.000 0.928 123 K CB -0.090 32.412 32.500 0.003 0.000 0.716 123 K HN 0.164 nan 8.250 nan 0.000 0.446 124 D N 0.163 120.565 120.400 0.003 0.000 2.075 124 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 124 D C 2.041 178.341 176.300 0.001 0.000 0.985 124 D CA 1.019 55.021 54.000 0.002 0.000 0.834 124 D CB -0.112 40.690 40.800 0.003 0.000 0.987 124 D HN 0.014 nan 8.370 nan 0.000 0.452 125 R N 0.878 121.378 120.500 0.000 0.000 2.105 125 R HA 0.015 4.355 4.340 -0.000 0.000 0.239 125 R C 2.115 178.415 176.300 -0.000 0.000 1.135 125 R CA 1.115 57.215 56.100 -0.001 0.000 0.967 125 R CB -1.130 29.170 30.300 -0.001 0.000 0.861 125 R HN 0.197 nan 8.270 nan 0.000 0.442 126 A N 1.285 124.105 122.820 0.000 0.000 1.841 126 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 126 A C 2.368 179.952 177.584 0.001 0.000 1.195 126 A CA 1.819 53.856 52.037 0.000 0.000 0.611 126 A CB -0.773 18.228 19.000 0.001 0.000 0.835 126 A HN 0.328 nan 8.150 nan 0.000 0.443 127 A N -0.537 122.284 122.820 0.001 0.000 2.070 127 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 127 A C 1.865 179.450 177.584 0.001 0.000 1.159 127 A CA 1.559 53.597 52.037 0.001 0.000 0.656 127 A CB -0.422 18.580 19.000 0.002 0.000 0.800 127 A HN 0.679 nan 8.150 nan 0.000 0.453 128 E N -0.399 119.801 120.200 0.000 0.000 2.008 128 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 128 E C 2.309 178.908 176.600 -0.001 0.000 0.986 128 E CA 1.001 57.400 56.400 -0.001 0.000 0.807 128 E CB -0.150 29.548 29.700 -0.003 0.000 0.766 128 E HN 0.550 nan 8.360 nan 0.000 0.450 129 R N 0.507 121.007 120.500 -0.001 0.000 2.115 129 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 129 R C 2.254 178.554 176.300 -0.001 0.000 1.100 129 R CA 0.900 56.999 56.100 -0.001 0.000 0.980 129 R CB -0.154 30.145 30.300 -0.001 0.000 0.875 129 R HN 0.086 nan 8.270 nan 0.000 0.445 130 A N 1.400 124.220 122.820 -0.000 0.000 1.897 130 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 130 A C 2.342 179.926 177.584 0.000 0.000 1.181 130 A CA 1.374 53.411 52.037 0.000 0.000 0.620 130 A CB -0.504 18.496 19.000 0.001 0.000 0.821 130 A HN 0.342 nan 8.150 nan 0.000 0.443 131 A N -0.279 122.542 122.820 0.001 0.000 2.015 131 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 131 A C 2.042 179.626 177.584 0.000 0.000 1.163 131 A CA 1.611 53.648 52.037 0.001 0.000 0.646 131 A CB -0.349 18.652 19.000 0.001 0.000 0.806 131 A HN 0.541 nan 8.150 nan 0.000 0.448 132 K N -0.086 120.314 120.400 -0.000 0.000 2.002 132 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 132 K C 1.876 178.476 176.600 -0.000 0.000 1.048 132 K CA 1.711 57.998 56.287 -0.000 0.000 0.930 132 K CB -0.213 32.287 32.500 -0.001 0.000 0.714 132 K HN 0.623 nan 8.250 nan 0.000 0.438 133 E N 0.537 120.737 120.200 -0.000 0.000 2.153 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 133 E C 1.895 178.495 176.600 0.000 0.000 0.988 133 E CA 0.806 57.206 56.400 -0.000 0.000 0.811 133 E CB 0.078 29.778 29.700 -0.000 0.000 0.746 133 E HN 0.263 nan 8.360 nan 0.000 0.466 134 E N 0.447 120.647 120.200 0.000 0.000 2.107 134 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 134 E C 2.303 178.904 176.600 0.001 0.000 0.982 134 E CA 0.599 56.999 56.400 0.001 0.000 0.809 134 E CB -0.042 29.658 29.700 0.001 0.000 0.756 134 E HN 0.136 nan 8.360 nan 0.000 0.459 135 V N 1.704 121.619 119.914 0.001 0.000 2.667 135 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 135 V C 2.278 178.372 176.094 0.000 0.000 1.065 135 V CA 1.372 63.673 62.300 0.001 0.000 1.083 135 V CB -0.455 31.368 31.823 0.001 0.000 0.692 135 V HN 0.213 nan 8.190 nan 0.000 0.468 136 Q N 0.049 119.849 119.800 0.000 0.000 1.942 136 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 136 Q C 1.067 177.067 176.000 0.000 0.000 0.987 136 Q CA 1.168 56.971 55.803 -0.000 0.000 0.844 136 Q CB -0.127 28.611 28.738 -0.000 0.000 0.911 136 Q HN 0.412 nan 8.270 nan 0.000 0.423 137 K N 0.000 120.400 120.400 0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543