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 2zzp_1_B DATA FIRST_RESID 4 DATA SEQUENCE EKTFKQRRSF EQRVEDVRLI REQHPTKIPV IIERYKGEKQ LPVLDKTKFL DATA SEQUENCE VPDHVNMSEL IKIIRRRLQL NANQAFFLLV NGHSMVSVST PISEVYESER DATA SEQUENCE DEDGFLYMVY ASQETFGTA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 4 E CB 0.000 29.702 29.700 0.004 0.000 0.812 5 K N 1.066 121.467 120.400 0.001 0.000 2.185 5 K HA 0.578 4.890 4.320 -0.014 0.000 0.271 5 K C 0.747 177.361 176.600 0.023 0.000 1.013 5 K CA 0.104 56.393 56.287 0.003 0.000 0.943 5 K CB 1.251 33.747 32.500 -0.006 0.000 0.998 5 K HN 0.794 nan 8.250 nan 0.000 0.468 6 T N -1.247 113.327 114.554 0.032 0.000 2.770 6 T HA 0.075 4.416 4.350 -0.014 0.000 0.281 6 T C 1.048 175.819 174.700 0.118 0.000 0.981 6 T CA -0.555 61.594 62.100 0.081 0.000 0.955 6 T CB 0.290 69.205 68.868 0.078 0.000 1.060 6 T HN 0.489 nan 8.240 nan 0.000 0.531 7 F N 1.326 121.296 119.950 0.034 0.000 2.069 7 F HA 0.002 4.529 4.527 -0.001 0.000 0.298 7 F C 2.491 178.319 175.800 0.047 0.000 1.113 7 F CA 1.691 59.708 58.000 0.027 0.000 1.214 7 F CB -0.419 38.598 39.000 0.029 0.000 0.978 7 F HN 0.566 nan 8.300 nan 0.000 0.474 8 K N -0.284 120.205 120.400 0.148 0.000 2.281 8 K HA -0.205 4.106 4.320 -0.014 0.000 0.203 8 K C 1.923 178.498 176.600 -0.041 0.000 1.046 8 K CA 1.664 57.971 56.287 0.034 0.000 0.938 8 K CB -0.232 32.304 32.500 0.060 0.000 0.737 8 K HN 0.535 nan 8.250 nan 0.000 0.458 9 Q N -0.394 119.385 119.800 -0.035 0.000 2.302 9 Q HA 0.009 4.340 4.340 -0.014 0.000 0.202 9 Q C 1.709 177.669 176.000 -0.066 0.000 0.936 9 Q CA 0.527 56.309 55.803 -0.036 0.000 0.886 9 Q CB 0.263 28.992 28.738 -0.016 0.000 0.986 9 Q HN 0.219 nan 8.270 nan 0.000 0.487 10 R N 0.281 120.712 120.500 -0.115 0.000 2.210 10 R HA 0.134 4.465 4.340 -0.014 0.000 0.203 10 R C 0.307 176.504 176.300 -0.172 0.000 1.010 10 R CA 0.428 56.453 56.100 -0.126 0.000 1.008 10 R CB 0.395 30.623 30.300 -0.120 0.000 0.923 10 R HN 0.018 nan 8.270 nan 0.000 0.469 11 R N 0.667 121.009 120.500 -0.264 0.000 2.575 11 R HA 0.201 4.532 4.340 -0.014 0.000 0.293 11 R C -0.366 175.857 176.300 -0.128 0.000 0.983 11 R CA -0.398 55.561 56.100 -0.235 0.000 0.887 11 R CB 2.106 32.156 30.300 -0.418 0.000 1.184 11 R HN 0.018 nan 8.270 nan 0.000 0.445 12 S N 1.683 117.358 115.700 -0.042 0.000 2.596 12 S HA 0.030 4.492 4.470 -0.014 0.000 0.260 12 S C 0.975 175.630 174.600 0.093 0.000 1.336 12 S CA -0.509 57.716 58.200 0.041 0.000 0.993 12 S CB 0.437 63.669 63.200 0.054 0.000 0.923 12 S HN 0.618 nan 8.310 nan 0.000 0.567 13 F N 1.665 121.632 119.950 0.028 0.000 2.095 13 F HA -0.045 4.476 4.527 -0.012 0.000 0.298 13 F C 2.183 178.030 175.800 0.078 0.000 1.104 13 F CA 2.210 60.251 58.000 0.067 0.000 1.232 13 F CB -0.657 38.375 39.000 0.053 0.000 0.987 13 F HN 0.707 nan 8.300 nan 0.000 0.475 14 E N 0.000 120.281 120.200 0.134 0.000 2.110 14 E HA -0.263 4.079 4.350 -0.014 0.000 0.193 14 E C 2.164 178.746 176.600 -0.030 0.000 0.988 14 E CA 1.450 57.870 56.400 0.035 0.000 0.804 14 E CB -0.474 29.287 29.700 0.102 0.000 0.745 14 E HN 0.609 nan 8.360 nan 0.000 0.458 15 Q N 0.482 120.282 119.800 -0.001 0.000 2.079 15 Q HA -0.141 4.190 4.340 -0.014 0.000 0.200 15 Q C 2.031 178.044 176.000 0.022 0.000 0.974 15 Q CA 1.281 57.086 55.803 0.004 0.000 0.840 15 Q CB 0.076 28.812 28.738 -0.003 0.000 0.898 15 Q HN 0.144 nan 8.270 nan 0.000 0.430 16 R N -0.598 119.916 120.500 0.024 0.000 2.092 16 R HA -0.080 4.252 4.340 -0.014 0.000 0.231 16 R C 2.304 178.645 176.300 0.067 0.000 1.119 16 R CA 1.240 57.463 56.100 0.204 0.000 0.970 16 R CB -0.117 30.360 30.300 0.296 0.000 0.864 16 R HN 0.155 nan 8.270 nan 0.000 0.440 17 V N 1.064 120.877 119.914 -0.167 0.000 2.407 17 V HA -0.235 3.876 4.120 -0.014 0.000 0.248 17 V C 2.240 178.267 176.094 -0.110 0.000 1.055 17 V CA 2.009 64.181 62.300 -0.212 0.000 1.049 17 V CB -0.386 31.267 31.823 -0.283 0.000 0.662 17 V HN 0.290 nan 8.190 nan 0.000 0.455 18 E N 0.538 120.705 120.200 -0.055 0.000 2.072 18 E HA -0.199 4.143 4.350 -0.014 0.000 0.191 18 E C 1.825 178.420 176.600 -0.008 0.000 0.985 18 E CA 1.446 57.832 56.400 -0.024 0.000 0.801 18 E CB -0.376 29.322 29.700 -0.002 0.000 0.750 18 E HN 0.578 nan 8.360 nan 0.000 0.452 19 D N -0.266 120.161 120.400 0.045 0.000 2.123 19 D HA -0.143 4.489 4.640 -0.014 0.000 0.196 19 D C 1.977 178.258 176.300 -0.032 0.000 0.992 19 D CA 1.464 55.526 54.000 0.104 0.000 0.833 19 D CB -0.134 40.881 40.800 0.359 0.000 0.954 19 D HN 0.156 nan 8.370 nan 0.000 0.455 20 V N 0.944 120.727 119.914 -0.219 0.000 2.358 20 V HA -0.178 3.934 4.120 -0.014 0.000 0.246 20 V C 2.577 178.573 176.094 -0.164 0.000 1.047 20 V CA 1.276 63.362 62.300 -0.357 0.000 1.035 20 V CB -0.420 31.102 31.823 -0.503 0.000 0.658 20 V HN 0.125 nan 8.190 nan 0.000 0.452 21 R N -0.202 120.234 120.500 -0.107 0.000 2.083 21 R HA -0.195 4.136 4.340 -0.014 0.000 0.237 21 R C 2.323 178.593 176.300 -0.049 0.000 1.137 21 R CA 1.964 58.027 56.100 -0.063 0.000 0.951 21 R CB -0.380 29.893 30.300 -0.044 0.000 0.851 21 R HN 0.436 nan 8.270 nan 0.000 0.434 22 L N 0.903 122.103 121.223 -0.038 0.000 1.994 22 L HA -0.132 4.200 4.340 -0.014 0.000 0.208 22 L C 2.163 179.014 176.870 -0.032 0.000 1.071 22 L CA 1.563 56.386 54.840 -0.027 0.000 0.745 22 L CB -0.700 41.356 42.059 -0.005 0.000 0.892 22 L HN 0.226 nan 8.230 nan 0.000 0.431 23 I N -0.379 120.185 120.570 -0.011 0.000 2.286 23 I HA -0.228 3.934 4.170 -0.014 0.000 0.248 23 I C 2.473 178.597 176.117 0.011 0.000 1.115 23 I CA 1.341 62.664 61.300 0.037 0.000 1.392 23 I CB -0.508 37.527 38.000 0.058 0.000 1.065 23 I HN 0.267 nan 8.210 nan 0.000 0.418 24 R N 0.033 120.510 120.500 -0.038 0.000 2.148 24 R HA -0.131 4.200 4.340 -0.014 0.000 0.223 24 R C 2.099 178.371 176.300 -0.046 0.000 1.088 24 R CA 1.066 57.142 56.100 -0.040 0.000 0.985 24 R CB -0.628 29.642 30.300 -0.051 0.000 0.880 24 R HN 0.583 nan 8.270 nan 0.000 0.451 25 E N 1.172 121.335 120.200 -0.061 0.000 2.047 25 E HA -0.188 4.153 4.350 -0.014 0.000 0.191 25 E C 1.612 178.138 176.600 -0.124 0.000 0.987 25 E CA 1.051 57.408 56.400 -0.072 0.000 0.799 25 E CB 0.173 29.836 29.700 -0.062 0.000 0.752 25 E HN 0.362 nan 8.360 nan 0.000 0.449 26 Q N -0.968 118.708 119.800 -0.208 0.000 2.245 26 Q HA -0.042 4.289 4.340 -0.014 0.000 0.201 26 Q C 0.136 175.735 176.000 -0.668 0.000 0.955 26 Q CA 0.701 56.240 55.803 -0.440 0.000 0.870 26 Q CB 0.331 28.730 28.738 -0.564 0.000 0.945 26 Q HN 0.348 nan 8.270 nan 0.000 0.461 27 H N -0.408 118.646 119.070 -0.028 0.000 2.488 27 H HA 0.150 4.721 4.556 0.025 0.000 0.237 27 H C -1.980 173.323 175.328 -0.042 0.000 1.395 27 H CA -1.821 54.209 56.048 -0.031 0.000 1.491 27 H CB 0.941 30.682 29.762 -0.035 0.000 1.567 27 H HN 0.116 nan 8.280 nan 0.000 0.508 28 P HA -0.110 nan 4.420 nan 0.000 0.225 28 P C 1.201 178.507 177.300 0.009 0.000 1.148 28 P CA 1.105 64.209 63.100 0.007 0.000 0.779 28 P CB 0.064 31.763 31.700 -0.001 0.000 0.780 29 T N -4.796 109.775 114.554 0.028 0.000 3.134 29 T HA 0.215 4.556 4.350 -0.014 0.000 0.260 29 T C 0.613 175.305 174.700 -0.015 0.000 1.027 29 T CA -0.406 61.704 62.100 0.018 0.000 0.913 29 T CB -0.043 68.853 68.868 0.047 0.000 1.046 29 T HN -0.132 nan 8.240 nan 0.000 0.553 30 K N 1.375 121.756 120.400 -0.030 0.000 2.208 30 K HA 0.555 4.867 4.320 -0.014 0.000 0.247 30 K C -0.710 175.787 176.600 -0.172 0.000 0.953 30 K CA -0.994 55.242 56.287 -0.084 0.000 0.837 30 K CB 1.845 34.309 32.500 -0.060 0.000 1.131 30 K HN 0.133 nan 8.250 nan 0.000 0.431 31 I N 4.086 124.525 120.570 -0.218 0.000 2.362 31 I HA 0.231 4.392 4.170 -0.014 0.000 0.289 31 I C -2.219 173.769 176.117 -0.214 0.000 0.994 31 I CA -2.892 58.186 61.300 -0.370 0.000 1.158 31 I CB 1.381 39.153 38.000 -0.380 0.000 1.315 31 I HN 0.174 nan 8.210 nan 0.000 0.451 32 P HA 0.237 nan 4.420 nan 0.000 0.281 32 P C -0.712 176.667 177.300 0.132 0.000 1.286 32 P CA -0.123 62.988 63.100 0.018 0.000 0.772 32 P CB 1.320 32.997 31.700 -0.038 0.000 0.862 33 V N 5.654 125.631 119.914 0.106 0.000 2.604 33 V HA 0.380 4.491 4.120 -0.014 0.000 0.305 33 V C 0.340 176.412 176.094 -0.036 0.000 1.043 33 V CA -0.774 61.555 62.300 0.049 0.000 0.888 33 V CB 2.262 34.106 31.823 0.035 0.000 0.995 33 V HN 0.386 nan 8.190 nan 0.000 0.429 34 I N 5.550 125.968 120.570 -0.254 0.000 2.330 34 I HA 0.497 4.658 4.170 -0.014 0.000 0.289 34 I C -0.303 175.781 176.117 -0.056 0.000 1.001 34 I CA -0.347 60.738 61.300 -0.359 0.000 1.193 34 I CB 1.283 38.765 38.000 -0.863 0.000 1.345 34 I HN 0.463 nan 8.210 nan 0.000 0.461 35 I N 6.486 127.132 120.570 0.127 0.000 2.410 35 I HA 0.372 4.534 4.170 -0.014 0.000 0.286 35 I C -0.067 176.202 176.117 0.253 0.000 1.009 35 I CA -0.404 60.989 61.300 0.154 0.000 1.111 35 I CB 1.572 39.550 38.000 -0.036 0.000 1.262 35 I HN 0.525 nan 8.210 nan 0.000 0.443 36 E N 4.872 125.163 120.200 0.153 0.000 2.359 36 E HA 0.494 4.836 4.350 -0.014 0.000 0.266 36 E C -0.826 175.589 176.600 -0.309 0.000 0.920 36 E CA -1.174 55.258 56.400 0.053 0.000 0.788 36 E CB 2.575 32.311 29.700 0.059 0.000 1.279 36 E HN 0.407 nan 8.360 nan 0.000 0.438 37 R N 1.557 121.745 120.500 -0.519 0.000 2.389 37 R HA 0.070 4.402 4.340 -0.014 0.000 0.295 37 R C -0.785 175.302 176.300 -0.354 0.000 1.075 37 R CA -0.348 55.180 56.100 -0.954 0.000 1.005 37 R CB 0.339 30.317 30.300 -0.537 0.000 0.987 37 R HN 0.573 nan 8.270 nan 0.000 0.452 38 Y N 4.612 124.681 120.300 -0.386 0.000 2.811 38 Y HA -0.145 4.395 4.550 -0.016 0.000 0.334 38 Y C 1.053 176.878 175.900 -0.124 0.000 1.247 38 Y CA 0.391 58.380 58.100 -0.184 0.000 1.526 38 Y CB 0.810 39.191 38.460 -0.131 0.000 1.284 38 Y HN 0.710 nan 8.280 nan 0.000 0.586 39 K N 2.939 122.938 120.400 -0.667 0.000 2.113 39 K HA -0.149 4.162 4.320 -0.014 0.000 0.208 39 K C 1.646 177.847 176.600 -0.665 0.000 1.047 39 K CA 1.722 57.666 56.287 -0.571 0.000 0.928 39 K CB -0.667 31.569 32.500 -0.439 0.000 0.716 39 K HN 0.776 nan 8.250 nan 0.000 0.446 40 G N 1.009 109.047 108.800 -1.270 0.000 2.777 40 G HA2 -0.131 3.820 3.960 -0.014 0.000 0.211 40 G HA3 -0.131 3.820 3.960 -0.014 0.000 0.211 40 G C 0.003 174.801 174.900 -0.170 0.000 1.149 40 G CA -0.234 44.517 45.100 -0.582 0.000 0.785 40 G HN 0.384 nan 8.290 nan 0.000 0.536 41 E N 0.599 120.741 120.200 -0.096 0.000 2.344 41 E HA 0.284 4.625 4.350 -0.014 0.000 0.270 41 E C 0.951 177.559 176.600 0.013 0.000 1.021 41 E CA -0.009 56.431 56.400 0.067 0.000 0.887 41 E CB 0.746 30.517 29.700 0.117 0.000 0.997 41 E HN -0.049 nan 8.360 nan 0.000 0.429 42 K N 3.042 123.467 120.400 0.042 0.000 2.502 42 K HA 0.084 4.396 4.320 -0.014 0.000 0.211 42 K C 1.476 178.109 176.600 0.056 0.000 1.259 42 K CA 0.952 57.257 56.287 0.030 0.000 0.983 42 K CB 0.537 33.042 32.500 0.008 0.000 1.054 42 K HN 0.525 nan 8.250 nan 0.000 0.572 43 Q N 0.909 120.758 119.800 0.082 0.000 2.226 43 Q HA 0.237 4.568 4.340 -0.014 0.000 0.199 43 Q C 1.264 177.333 176.000 0.117 0.000 0.945 43 Q CA 0.553 56.410 55.803 0.089 0.000 0.861 43 Q CB -0.392 28.402 28.738 0.092 0.000 0.953 43 Q HN 0.211 nan 8.270 nan 0.000 0.490 44 L N 2.623 123.948 121.223 0.171 0.000 2.426 44 L HA 0.263 4.595 4.340 -0.014 0.000 0.271 44 L C -1.836 175.167 176.870 0.222 0.000 1.169 44 L CA -1.970 53.004 54.840 0.224 0.000 0.836 44 L CB 0.855 43.139 42.059 0.374 0.000 1.112 44 L HN 0.315 nan 8.230 nan 0.000 0.465 45 P HA 0.080 nan 4.420 nan 0.000 0.273 45 P C -0.755 176.687 177.300 0.236 0.000 1.250 45 P CA -0.329 62.863 63.100 0.153 0.000 0.793 45 P CB 0.978 32.733 31.700 0.092 0.000 1.011 46 V N 1.747 121.769 119.914 0.179 0.000 2.481 46 V HA 0.214 4.326 4.120 -0.014 0.000 0.286 46 V C 0.916 177.121 176.094 0.184 0.000 1.042 46 V CA -0.683 61.740 62.300 0.205 0.000 0.928 46 V CB 0.969 32.863 31.823 0.119 0.000 0.986 46 V HN 0.380 nan 8.190 nan 0.000 0.462 47 L N 2.274 123.640 121.223 0.239 0.000 2.439 47 L HA 0.272 4.604 4.340 -0.014 0.000 0.261 47 L C 1.417 178.358 176.870 0.118 0.000 1.153 47 L CA -0.225 54.724 54.840 0.182 0.000 0.808 47 L CB 0.594 42.813 42.059 0.268 0.000 1.126 47 L HN 0.653 nan 8.230 nan 0.000 0.460 48 D N 0.931 121.376 120.400 0.076 0.000 2.097 48 D HA -0.048 4.584 4.640 -0.014 0.000 0.197 48 D C 0.596 176.898 176.300 0.004 0.000 0.984 48 D CA 1.378 55.397 54.000 0.032 0.000 0.826 48 D CB 0.314 41.120 40.800 0.010 0.000 0.973 48 D HN 0.488 nan 8.370 nan 0.000 0.460 49 K N -1.179 119.205 120.400 -0.027 0.000 2.328 49 K HA 0.595 4.907 4.320 -0.014 0.000 0.246 49 K C 0.564 177.087 176.600 -0.129 0.000 0.955 49 K CA -0.063 56.137 56.287 -0.145 0.000 0.817 49 K CB 1.044 33.356 32.500 -0.314 0.000 1.208 49 K HN 0.101 nan 8.250 nan 0.000 0.432 50 T N -2.356 112.101 114.554 -0.162 0.000 3.043 50 T HA 0.266 4.607 4.350 -0.014 0.000 0.272 50 T C 0.044 174.655 174.700 -0.149 0.000 0.990 50 T CA -0.011 62.105 62.100 0.026 0.000 0.897 50 T CB -0.197 68.710 68.868 0.065 0.000 1.111 50 T HN 0.450 nan 8.240 nan 0.000 0.529 51 K N 1.338 121.442 120.400 -0.493 0.000 2.265 51 K HA 0.637 4.949 4.320 -0.014 0.000 0.267 51 K C -1.547 174.680 176.600 -0.623 0.000 0.994 51 K CA -0.565 55.460 56.287 -0.436 0.000 0.860 51 K CB 1.095 33.396 32.500 -0.331 0.000 1.099 51 K HN 0.127 nan 8.250 nan 0.000 0.448 52 F N 2.283 122.160 119.950 -0.121 0.000 2.532 52 F HA 0.431 4.900 4.527 -0.096 0.000 0.321 52 F C -0.561 175.191 175.800 -0.081 0.000 1.089 52 F CA -1.205 56.743 58.000 -0.086 0.000 0.926 52 F CB 1.225 40.180 39.000 -0.075 0.000 1.168 52 F HN 0.193 nan 8.300 nan 0.000 0.459 53 L N 4.141 125.395 121.223 0.052 0.000 2.301 53 L HA 0.653 4.985 4.340 -0.014 0.000 0.278 53 L C -1.131 175.715 176.870 -0.040 0.000 1.022 53 L CA -0.477 54.345 54.840 -0.029 0.000 0.854 53 L CB 0.877 42.867 42.059 -0.115 0.000 1.226 53 L HN 0.387 nan 8.230 nan 0.000 0.429 54 V N 6.966 126.848 119.914 -0.054 0.000 2.394 54 V HA 0.457 4.568 4.120 -0.014 0.000 0.282 54 V C -2.065 173.939 176.094 -0.149 0.000 1.031 54 V CA -1.855 60.391 62.300 -0.091 0.000 0.881 54 V CB 1.299 33.073 31.823 -0.082 0.000 0.982 54 V HN 0.641 nan 8.190 nan 0.000 0.451 55 P HA 0.017 nan 4.420 nan 0.000 0.262 55 P C 0.270 177.385 177.300 -0.309 0.000 1.182 55 P CA 0.096 63.039 63.100 -0.261 0.000 0.761 55 P CB 0.410 31.859 31.700 -0.419 0.000 0.795 56 D N 2.134 122.435 120.400 -0.165 0.000 2.351 56 D HA -0.229 4.402 4.640 -0.014 0.000 0.216 56 D C 1.192 177.454 176.300 -0.063 0.000 0.968 56 D CA 1.423 55.360 54.000 -0.104 0.000 0.899 56 D CB -0.789 39.986 40.800 -0.042 0.000 0.907 56 D HN 0.585 nan 8.370 nan 0.000 0.514 57 H N -0.518 118.546 119.070 -0.011 0.000 2.544 57 H HA 0.163 4.727 4.556 0.013 0.000 0.269 57 H C 0.372 175.699 175.328 -0.003 0.000 0.970 57 H CA -0.207 55.839 56.048 -0.003 0.000 1.219 57 H CB -0.572 29.189 29.762 -0.003 0.000 1.421 57 H HN -0.049 nan 8.280 nan 0.000 0.555 58 V N 4.563 124.270 119.914 -0.346 0.000 2.557 58 V HA -0.127 3.984 4.120 -0.014 0.000 0.301 58 V C 0.423 176.487 176.094 -0.050 0.000 1.026 58 V CA 0.328 62.532 62.300 -0.160 0.000 1.137 58 V CB -0.096 31.600 31.823 -0.212 0.000 0.917 58 V HN 0.619 nan 8.190 nan 0.000 0.484 59 N N 5.283 123.982 118.700 -0.002 0.000 2.447 59 N HA 0.315 5.047 4.740 -0.014 0.000 0.271 59 N C 0.638 176.149 175.510 0.002 0.000 1.226 59 N CA -0.819 52.237 53.050 0.010 0.000 0.980 59 N CB 0.334 38.837 38.487 0.027 0.000 1.206 59 N HN 0.314 nan 8.380 nan 0.000 0.558 60 M N -0.559 119.050 119.600 0.015 0.000 2.213 60 M HA -0.085 4.387 4.480 -0.014 0.000 0.263 60 M C 1.887 178.196 176.300 0.016 0.000 1.062 60 M CA 1.118 56.429 55.300 0.018 0.000 1.105 60 M CB -1.563 31.058 32.600 0.034 0.000 1.385 60 M HN 0.810 nan 8.290 nan 0.000 0.417 61 S N 0.485 116.193 115.700 0.014 0.000 2.356 61 S HA -0.166 4.295 4.470 -0.014 0.000 0.223 61 S C 1.771 176.366 174.600 -0.009 0.000 1.032 61 S CA 1.533 59.738 58.200 0.008 0.000 1.005 61 S CB 0.005 63.211 63.200 0.009 0.000 0.867 61 S HN 0.568 nan 8.310 nan 0.000 0.449 62 E N 0.349 120.542 120.200 -0.012 0.000 2.072 62 E HA -0.097 4.245 4.350 -0.014 0.000 0.191 62 E C 2.098 178.668 176.600 -0.048 0.000 0.985 62 E CA 1.129 57.513 56.400 -0.027 0.000 0.801 62 E CB -0.296 29.394 29.700 -0.017 0.000 0.750 62 E HN 0.393 nan 8.360 nan 0.000 0.452 63 L N 1.359 122.554 121.223 -0.046 0.000 2.017 63 L HA -0.174 4.158 4.340 -0.014 0.000 0.208 63 L C 2.101 178.928 176.870 -0.071 0.000 1.073 63 L CA 1.578 56.377 54.840 -0.068 0.000 0.745 63 L CB -0.317 41.709 42.059 -0.056 0.000 0.894 63 L HN 0.120 nan 8.230 nan 0.000 0.432 64 I N -0.599 119.959 120.570 -0.020 0.000 2.151 64 I HA -0.373 3.788 4.170 -0.014 0.000 0.243 64 I C 2.510 178.541 176.117 -0.143 0.000 1.080 64 I CA 1.635 62.943 61.300 0.013 0.000 1.339 64 I CB -0.401 37.648 38.000 0.081 0.000 1.039 64 I HN 0.289 nan 8.210 nan 0.000 0.409 65 K N 0.469 120.798 120.400 -0.118 0.000 2.026 65 K HA -0.175 4.136 4.320 -0.014 0.000 0.208 65 K C 2.202 178.693 176.600 -0.182 0.000 1.048 65 K CA 1.509 57.706 56.287 -0.151 0.000 0.929 65 K CB -0.220 32.224 32.500 -0.093 0.000 0.713 65 K HN 0.316 nan 8.250 nan 0.000 0.439 66 I N 1.073 121.555 120.570 -0.147 0.000 2.394 66 I HA -0.237 3.924 4.170 -0.014 0.000 0.251 66 I C 1.672 177.671 176.117 -0.196 0.000 1.136 66 I CA 0.857 62.074 61.300 -0.139 0.000 1.425 66 I CB 0.137 38.081 38.000 -0.093 0.000 1.079 66 I HN 0.119 nan 8.210 nan 0.000 0.425 67 I N 0.621 121.031 120.570 -0.266 0.000 2.353 67 I HA -0.203 3.959 4.170 -0.014 0.000 0.248 67 I C 2.546 178.342 176.117 -0.536 0.000 1.119 67 I CA 1.282 62.367 61.300 -0.358 0.000 1.417 67 I CB -1.371 36.433 38.000 -0.326 0.000 1.078 67 I HN 0.253 nan 8.210 nan 0.000 0.421 68 R N 0.608 120.713 120.500 -0.658 0.000 2.081 68 R HA -0.194 4.138 4.340 -0.014 0.000 0.235 68 R C 2.671 178.739 176.300 -0.387 0.000 1.131 68 R CA 2.111 57.791 56.100 -0.700 0.000 0.960 68 R CB -0.356 29.605 30.300 -0.565 0.000 0.856 68 R HN 0.399 nan 8.270 nan 0.000 0.436 69 R N 1.140 121.476 120.500 -0.273 0.000 2.075 69 R HA -0.050 4.281 4.340 -0.014 0.000 0.232 69 R C 2.077 178.290 176.300 -0.146 0.000 1.126 69 R CA 1.326 57.322 56.100 -0.173 0.000 0.963 69 R CB -0.999 29.225 30.300 -0.127 0.000 0.858 69 R HN 0.105 nan 8.270 nan 0.000 0.435 70 R N 0.367 120.776 120.500 -0.152 0.000 2.105 70 R HA 0.045 4.377 4.340 -0.014 0.000 0.239 70 R C 2.178 178.413 176.300 -0.107 0.000 1.135 70 R CA 1.348 57.392 56.100 -0.093 0.000 0.967 70 R CB -0.551 29.718 30.300 -0.052 0.000 0.861 70 R HN 0.500 nan 8.270 nan 0.000 0.442 71 L N 0.557 121.665 121.223 -0.191 0.000 2.591 71 L HA 0.046 4.377 4.340 -0.014 0.000 0.228 71 L C 0.371 177.167 176.870 -0.123 0.000 1.133 71 L CA 0.187 54.926 54.840 -0.168 0.000 0.880 71 L CB -0.195 41.699 42.059 -0.275 0.000 1.033 71 L HN 0.191 nan 8.230 nan 0.000 0.450 72 Q N 0.172 119.897 119.800 -0.125 0.000 2.475 72 Q HA -0.191 4.140 4.340 -0.014 0.000 0.280 72 Q C -0.423 175.521 176.000 -0.093 0.000 1.234 72 Q CA 0.380 56.128 55.803 -0.092 0.000 0.873 72 Q CB -1.662 27.043 28.738 -0.055 0.000 1.256 72 Q HN 0.469 nan 8.270 nan 0.000 0.475 73 L N 0.405 121.545 121.223 -0.138 0.000 2.399 73 L HA 0.370 4.701 4.340 -0.014 0.000 0.266 73 L C 0.856 177.661 176.870 -0.108 0.000 1.114 73 L CA -0.796 53.971 54.840 -0.121 0.000 0.804 73 L CB 0.606 42.563 42.059 -0.171 0.000 1.146 73 L HN 0.086 nan 8.230 nan 0.000 0.451 74 N N 0.586 119.242 118.700 -0.073 0.000 2.515 74 N HA 0.191 4.922 4.740 -0.014 0.000 0.279 74 N C 0.680 176.149 175.510 -0.068 0.000 1.164 74 N CA -0.038 52.975 53.050 -0.061 0.000 0.982 74 N CB 1.794 40.259 38.487 -0.036 0.000 1.170 74 N HN 0.733 nan 8.380 nan 0.000 0.474 75 A N 1.889 124.671 122.820 -0.063 0.000 2.032 75 A HA -0.200 4.111 4.320 -0.014 0.000 0.221 75 A C 1.691 179.248 177.584 -0.045 0.000 1.165 75 A CA 1.477 53.477 52.037 -0.062 0.000 0.645 75 A CB -0.347 18.624 19.000 -0.048 0.000 0.807 75 A HN 0.615 nan 8.150 nan 0.000 0.453 76 N N -0.071 118.611 118.700 -0.031 0.000 2.459 76 N HA -0.021 4.710 4.740 -0.014 0.000 0.181 76 N C 0.363 175.868 175.510 -0.008 0.000 1.046 76 N CA 0.502 53.543 53.050 -0.014 0.000 0.904 76 N CB -0.075 38.408 38.487 -0.007 0.000 0.964 76 N HN 0.668 nan 8.380 nan 0.000 0.444 77 Q N -0.027 119.764 119.800 -0.016 0.000 2.235 77 Q HA 0.522 4.854 4.340 -0.014 0.000 0.250 77 Q C -0.465 175.531 176.000 -0.007 0.000 0.909 77 Q CA -0.672 55.132 55.803 0.002 0.000 0.910 77 Q CB 1.452 30.192 28.738 0.004 0.000 1.223 77 Q HN 0.138 nan 8.270 nan 0.000 0.432 78 A N 2.799 125.630 122.820 0.018 0.000 2.524 78 A HA 0.313 4.625 4.320 -0.014 0.000 0.250 78 A C -0.921 176.623 177.584 -0.067 0.000 1.078 78 A CA 0.343 52.354 52.037 -0.043 0.000 0.761 78 A CB -0.286 18.796 19.000 0.137 0.000 1.012 78 A HN 0.616 nan 8.150 nan 0.000 0.500 79 F N 3.019 122.608 119.950 -0.601 0.000 2.588 79 F HA 0.713 5.230 4.527 -0.017 0.000 0.314 79 F C -1.792 173.513 175.800 -0.825 0.000 1.134 79 F CA -1.230 56.496 58.000 -0.458 0.000 0.961 79 F CB 1.399 40.230 39.000 -0.281 0.000 1.239 79 F HN 0.464 nan 8.300 nan 0.000 0.448 80 F N 6.369 125.864 119.950 -0.758 0.000 2.569 80 F HA 0.595 5.114 4.527 -0.013 0.000 0.312 80 F C -1.432 173.920 175.800 -0.747 0.000 1.109 80 F CA -1.003 56.666 58.000 -0.551 0.000 0.919 80 F CB 1.910 40.764 39.000 -0.242 0.000 1.211 80 F HN 0.306 nan 8.300 nan 0.000 0.446 81 L N 4.427 125.469 121.223 -0.301 0.000 2.294 81 L HA 0.642 4.973 4.340 -0.014 0.000 0.283 81 L C -1.272 175.562 176.870 -0.059 0.000 1.015 81 L CA -0.606 54.134 54.840 -0.167 0.000 0.831 81 L CB 0.849 42.892 42.059 -0.027 0.000 1.217 81 L HN 0.447 nan 8.230 nan 0.000 0.420 82 L N 5.570 126.749 121.223 -0.073 0.000 2.317 82 L HA 0.683 5.014 4.340 -0.014 0.000 0.281 82 L C -0.463 176.328 176.870 -0.131 0.000 1.024 82 L CA -0.533 54.240 54.840 -0.110 0.000 0.810 82 L CB 1.874 43.842 42.059 -0.151 0.000 1.240 82 L HN 0.193 nan 8.230 nan 0.000 0.427 83 V N 2.785 122.553 119.914 -0.243 0.000 2.409 83 V HA 0.374 4.486 4.120 -0.014 0.000 0.291 83 V C 0.014 175.797 176.094 -0.518 0.000 1.020 83 V CA -0.843 61.305 62.300 -0.253 0.000 0.848 83 V CB 1.392 33.114 31.823 -0.168 0.000 0.990 83 V HN 0.856 nan 8.190 nan 0.000 0.430 84 N N 4.048 122.603 118.700 -0.241 0.000 2.710 84 N HA -0.236 4.495 4.740 -0.014 0.000 0.249 84 N C 1.180 176.608 175.510 -0.137 0.000 1.059 84 N CA 1.504 54.467 53.050 -0.147 0.000 0.720 84 N CB -0.938 37.539 38.487 -0.016 0.000 0.983 84 N HN 1.534 nan 8.380 nan 0.000 0.544 85 G N -0.984 107.715 108.800 -0.169 0.000 2.195 85 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.246 85 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.246 85 G C -0.238 174.660 174.900 -0.003 0.000 0.984 85 G CA 0.547 45.611 45.100 -0.061 0.000 0.633 85 G HN 0.894 nan 8.290 nan 0.000 0.525 86 H N 0.050 119.090 119.070 -0.050 0.000 2.572 86 H HA 0.773 5.321 4.556 -0.013 0.000 0.359 86 H C -0.135 175.174 175.328 -0.032 0.000 1.134 86 H CA -0.330 55.689 56.048 -0.048 0.000 1.187 86 H CB 1.263 31.009 29.762 -0.027 0.000 1.597 86 H HN 0.055 nan 8.280 nan 0.000 0.524 87 S N 1.696 117.428 115.700 0.053 0.000 2.572 87 S HA 0.136 4.597 4.470 -0.014 0.000 0.279 87 S C 0.402 175.053 174.600 0.086 0.000 1.341 87 S CA -0.507 57.723 58.200 0.050 0.000 1.043 87 S CB 0.250 63.496 63.200 0.076 0.000 0.887 87 S HN 0.413 nan 8.310 nan 0.000 0.516 88 M N 3.186 122.831 119.600 0.075 0.000 2.157 88 M HA 0.296 4.767 4.480 -0.014 0.000 0.354 88 M C -0.522 175.833 176.300 0.091 0.000 1.170 88 M CA -0.664 54.683 55.300 0.078 0.000 1.060 88 M CB 1.012 33.646 32.600 0.056 0.000 1.615 88 M HN 0.485 nan 8.290 nan 0.000 0.460 89 V N 1.384 121.348 119.914 0.083 0.000 2.649 89 V HA 0.407 4.518 4.120 -0.014 0.000 0.292 89 V C 0.530 176.661 176.094 0.061 0.000 1.055 89 V CA -0.809 61.537 62.300 0.076 0.000 1.023 89 V CB 1.149 33.011 31.823 0.065 0.000 0.992 89 V HN 0.880 nan 8.190 nan 0.000 0.480 90 S N 4.100 119.834 115.700 0.056 0.000 3.355 90 S HA 0.364 4.825 4.470 -0.014 0.000 0.293 90 S C -0.107 174.513 174.600 0.033 0.000 1.197 90 S CA 0.081 58.306 58.200 0.041 0.000 1.117 90 S CB -1.519 61.700 63.200 0.032 0.000 1.587 90 S HN 1.476 nan 8.310 nan 0.000 0.536 91 V N 1.896 121.830 119.914 0.033 0.000 3.105 91 V HA 0.675 4.786 4.120 -0.014 0.000 0.311 91 V C 0.871 176.981 176.094 0.028 0.000 1.287 91 V CA -0.313 62.005 62.300 0.030 0.000 1.066 91 V CB 1.105 32.947 31.823 0.033 0.000 1.105 91 V HN 0.514 nan 8.190 nan 0.000 0.462 92 S N -1.395 114.321 115.700 0.027 0.000 2.660 92 S HA 0.064 4.525 4.470 -0.014 0.000 0.223 92 S C 0.708 175.328 174.600 0.033 0.000 0.963 92 S CA 0.334 58.551 58.200 0.028 0.000 0.932 92 S CB -1.075 62.141 63.200 0.026 0.000 0.775 92 S HN 0.921 nan 8.310 nan 0.000 0.531 93 T N 5.275 119.849 114.554 0.034 0.000 2.853 93 T HA 0.262 4.604 4.350 -0.014 0.000 0.298 93 T C -2.571 172.152 174.700 0.038 0.000 0.978 93 T CA -0.673 61.450 62.100 0.039 0.000 1.152 93 T CB 0.599 69.493 68.868 0.043 0.000 0.914 93 T HN 0.243 nan 8.240 nan 0.000 0.539 94 P HA 0.252 nan 4.420 nan 0.000 0.278 94 P C 0.951 178.273 177.300 0.037 0.000 1.238 94 P CA -0.636 62.487 63.100 0.039 0.000 0.794 94 P CB 0.545 32.276 31.700 0.051 0.000 0.955 95 I N 2.770 123.349 120.570 0.015 0.000 2.423 95 I HA -0.276 3.886 4.170 -0.014 0.000 0.254 95 I C 1.812 177.964 176.117 0.059 0.000 1.151 95 I CA 1.940 63.253 61.300 0.022 0.000 1.421 95 I CB -0.600 37.383 38.000 -0.028 0.000 1.079 95 I HN 0.326 nan 8.210 nan 0.000 0.431 96 S N -0.434 115.295 115.700 0.047 0.000 2.399 96 S HA -0.201 4.261 4.470 -0.014 0.000 0.231 96 S C 1.838 176.518 174.600 0.133 0.000 1.022 96 S CA 1.358 59.609 58.200 0.084 0.000 0.983 96 S CB -0.711 62.524 63.200 0.058 0.000 0.803 96 S HN 0.650 nan 8.310 nan 0.000 0.480 97 E N 0.829 121.088 120.200 0.097 0.000 2.112 97 E HA -0.004 4.338 4.350 -0.014 0.000 0.190 97 E C 2.148 178.807 176.600 0.098 0.000 0.979 97 E CA 0.983 57.436 56.400 0.088 0.000 0.814 97 E CB -0.275 29.464 29.700 0.065 0.000 0.762 97 E HN 0.395 nan 8.360 nan 0.000 0.460 98 V N 0.975 120.952 119.914 0.106 0.000 2.343 98 V HA -0.274 3.838 4.120 -0.014 0.000 0.247 98 V C 2.083 178.261 176.094 0.140 0.000 1.051 98 V CA 1.752 64.117 62.300 0.108 0.000 1.036 98 V CB -0.590 31.292 31.823 0.097 0.000 0.654 98 V HN 0.293 nan 8.190 nan 0.000 0.451 99 Y N 1.392 121.711 120.300 0.032 0.000 2.181 99 Y HA -0.255 4.297 4.550 0.002 0.000 0.288 99 Y C 2.552 178.476 175.900 0.039 0.000 1.146 99 Y CA 2.217 60.337 58.100 0.033 0.000 1.164 99 Y CB -0.224 38.248 38.460 0.019 0.000 0.982 99 Y HN 0.279 nan 8.280 nan 0.000 0.515 100 E N -0.228 120.014 120.200 0.070 0.000 2.110 100 E HA -0.160 4.181 4.350 -0.014 0.000 0.193 100 E C 2.213 178.785 176.600 -0.047 0.000 0.988 100 E CA 1.721 58.111 56.400 -0.018 0.000 0.804 100 E CB -0.264 29.470 29.700 0.056 0.000 0.745 100 E HN 0.515 nan 8.360 nan 0.000 0.458 101 S N -1.333 114.365 115.700 -0.003 0.000 2.502 101 S HA 0.131 4.592 4.470 -0.014 0.000 0.215 101 S C 1.100 175.711 174.600 0.018 0.000 1.009 101 S CA -0.117 58.089 58.200 0.010 0.000 0.908 101 S CB 0.271 63.493 63.200 0.038 0.000 0.801 101 S HN 0.071 nan 8.310 nan 0.000 0.505 102 E N 1.517 121.725 120.200 0.014 0.000 2.601 102 E HA 0.162 4.504 4.350 -0.014 0.000 0.219 102 E C 0.384 177.002 176.600 0.030 0.000 0.964 102 E CA -0.142 56.284 56.400 0.042 0.000 1.050 102 E CB 0.450 30.193 29.700 0.073 0.000 1.068 102 E HN 0.756 nan 8.360 nan 0.000 0.496 103 R N 1.540 121.994 120.500 -0.076 0.000 2.734 103 R HA 0.129 4.460 4.340 -0.014 0.000 0.266 103 R C 0.284 176.608 176.300 0.040 0.000 1.044 103 R CA -0.076 55.972 56.100 -0.087 0.000 1.128 103 R CB 0.709 30.672 30.300 -0.562 0.000 1.010 103 R HN -0.219 nan 8.270 nan 0.000 0.461 104 D N 0.797 121.314 120.400 0.196 0.000 2.377 104 D HA -0.031 4.600 4.640 -0.014 0.000 0.245 104 D C 0.338 176.760 176.300 0.203 0.000 1.196 104 D CA -0.143 54.014 54.000 0.262 0.000 0.962 104 D CB 0.929 42.034 40.800 0.508 0.000 1.127 104 D HN 0.696 nan 8.370 nan 0.000 0.471 105 E N -0.239 120.107 120.200 0.243 0.000 2.268 105 E HA -0.180 4.162 4.350 -0.014 0.000 0.195 105 E C 0.993 177.765 176.600 0.287 0.000 0.995 105 E CA 0.812 57.372 56.400 0.266 0.000 0.836 105 E CB 0.112 30.007 29.700 0.325 0.000 0.763 105 E HN 0.447 nan 8.360 nan 0.000 0.491 106 D N -0.911 119.655 120.400 0.277 0.000 2.349 106 D HA -0.010 4.621 4.640 -0.014 0.000 0.224 106 D C 1.355 177.642 176.300 -0.022 0.000 1.029 106 D CA 0.883 54.847 54.000 -0.060 0.000 0.879 106 D CB 0.291 41.063 40.800 -0.047 0.000 0.906 106 D HN 0.204 nan 8.370 nan 0.000 0.528 107 G N -0.897 107.938 108.800 0.058 0.000 2.254 107 G HA2 -0.224 3.728 3.960 -0.014 0.000 0.225 107 G HA3 -0.224 3.728 3.960 -0.014 0.000 0.225 107 G C 0.086 175.006 174.900 0.034 0.000 1.003 107 G CA -0.148 44.940 45.100 -0.019 0.000 0.622 107 G HN 0.316 nan 8.290 nan 0.000 0.507 108 F N 0.298 120.341 119.950 0.156 0.000 2.380 108 F HA 0.693 5.204 4.527 -0.028 0.000 0.325 108 F C 0.546 176.377 175.800 0.051 0.000 1.136 108 F CA -0.836 57.174 58.000 0.016 0.000 1.171 108 F CB 1.268 40.052 39.000 -0.360 0.000 1.230 108 F HN 0.120 nan 8.300 nan 0.000 0.554 109 L N 3.296 124.664 121.223 0.242 0.000 2.287 109 L HA 0.417 4.749 4.340 -0.014 0.000 0.287 109 L C -1.561 175.321 176.870 0.020 0.000 1.022 109 L CA -0.648 54.320 54.840 0.214 0.000 0.814 109 L CB -0.039 42.199 42.059 0.299 0.000 1.217 109 L HN 0.348 nan 8.230 nan 0.000 0.420 110 Y N 5.718 126.095 120.300 0.128 0.000 2.342 110 Y HA 0.710 5.259 4.550 -0.003 0.000 0.334 110 Y C 0.219 176.139 175.900 0.034 0.000 1.067 110 Y CA -0.373 57.770 58.100 0.073 0.000 1.128 110 Y CB 1.654 40.160 38.460 0.077 0.000 1.200 110 Y HN 0.505 nan 8.280 nan 0.000 0.464 111 M N 3.737 123.436 119.600 0.165 0.000 2.531 111 M HA 0.681 5.152 4.480 -0.014 0.000 0.286 111 M C -1.426 174.931 176.300 0.095 0.000 1.232 111 M CA -1.164 54.190 55.300 0.090 0.000 0.877 111 M CB 2.708 35.338 32.600 0.050 0.000 1.726 111 M HN 0.407 nan 8.290 nan 0.000 0.463 112 V N -0.501 119.443 119.914 0.050 0.000 2.962 112 V HA 0.799 4.910 4.120 -0.014 0.000 0.313 112 V C -1.670 174.435 176.094 0.018 0.000 1.099 112 V CA -0.749 61.560 62.300 0.016 0.000 0.971 112 V CB 1.790 33.634 31.823 0.035 0.000 1.028 112 V HN 0.854 nan 8.190 nan 0.000 0.430 113 Y N 1.319 121.625 120.300 0.010 0.000 2.485 113 Y HA 1.036 5.578 4.550 -0.014 0.000 0.345 113 Y C -0.233 175.652 175.900 -0.025 0.000 0.998 113 Y CA -0.767 57.258 58.100 -0.124 0.000 1.059 113 Y CB 1.696 40.090 38.460 -0.110 0.000 1.234 113 Y HN 1.251 nan 8.280 nan 0.000 0.461 114 A N 1.241 124.125 122.820 0.107 0.000 2.602 114 A HA 0.801 5.113 4.320 -0.014 0.000 0.290 114 A C -0.577 177.149 177.584 0.237 0.000 1.114 114 A CA -0.198 51.946 52.037 0.180 0.000 0.683 114 A CB 0.933 19.996 19.000 0.105 0.000 1.281 114 A HN 1.252 nan 8.150 nan 0.000 0.416 115 S N -0.394 115.466 115.700 0.267 0.000 4.400 115 S HA 0.706 5.167 4.470 -0.014 0.000 0.209 115 S C -0.073 174.717 174.600 0.316 0.000 1.056 115 S CA -0.392 58.002 58.200 0.322 0.000 1.814 115 S CB 0.201 63.538 63.200 0.228 0.000 0.808 115 S HN 0.792 nan 8.310 nan 0.000 0.749 116 Q N 0.335 120.277 119.800 0.237 0.000 2.451 116 Q HA 0.463 4.794 4.340 -0.014 0.000 0.281 116 Q C -1.226 174.843 176.000 0.115 0.000 1.099 116 Q CA -0.654 55.253 55.803 0.173 0.000 0.806 116 Q CB 2.325 31.191 28.738 0.215 0.000 1.419 116 Q HN 0.771 nan 8.270 nan 0.000 0.427 117 E N 0.732 120.971 120.200 0.064 0.000 2.371 117 E HA 0.235 4.576 4.350 -0.014 0.000 0.257 117 E C -0.775 175.780 176.600 -0.076 0.000 1.134 117 E CA -0.239 56.116 56.400 -0.075 0.000 0.919 117 E CB 0.898 30.450 29.700 -0.248 0.000 1.025 117 E HN 0.605 nan 8.360 nan 0.000 0.438 118 T N -0.198 114.245 114.554 -0.184 0.000 2.945 118 T HA 0.579 4.920 4.350 -0.014 0.000 0.286 118 T C -0.606 173.920 174.700 -0.290 0.000 1.025 118 T CA -0.771 61.301 62.100 -0.048 0.000 1.039 118 T CB 0.599 69.471 68.868 0.006 0.000 1.068 118 T HN 0.321 nan 8.240 nan 0.000 0.497 119 F N -0.259 119.704 119.950 0.022 0.000 2.563 119 F HA 0.840 5.358 4.527 -0.015 0.000 0.316 119 F C 0.761 176.570 175.800 0.015 0.000 1.076 119 F CA -0.388 57.622 58.000 0.017 0.000 0.921 119 F CB 2.651 41.660 39.000 0.014 0.000 1.209 119 F HN 1.181 nan 8.300 nan 0.000 0.462 120 G N 0.123 109.030 108.800 0.179 0.000 2.523 120 G HA2 0.499 4.450 3.960 -0.014 0.000 0.291 120 G HA3 0.499 4.450 3.960 -0.014 0.000 0.291 120 G C -1.874 173.076 174.900 0.084 0.000 1.450 120 G CA -0.644 44.520 45.100 0.107 0.000 0.790 120 G HN 0.662 nan 8.290 nan 0.000 0.496 121 T N -1.028 113.561 114.554 0.059 0.000 2.910 121 T HA 0.756 5.097 4.350 -0.014 0.000 0.287 121 T C 0.877 175.595 174.700 0.030 0.000 1.050 121 T CA 0.631 62.759 62.100 0.046 0.000 1.011 121 T CB 1.197 70.091 68.868 0.043 0.000 1.195 121 T HN 1.499 nan 8.240 nan 0.000 0.540 122 A N 0.000 122.834 122.820 0.024 0.000 2.254 122 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 122 A CA 0.000 52.047 52.037 0.017 0.000 0.836 122 A CB 0.000 19.008 19.000 0.014 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486