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 1l0x_1_D DATA FIRST_RESID 1 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLS ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYLTDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDSN TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.128 176.000 0.214 0.000 1.003 1 Q CA 0.000 55.873 55.803 0.118 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 Q N 1.763 121.646 119.800 0.138 0.000 3.002 2 Q HA -0.133 4.207 4.340 0.001 0.000 0.384 2 Q C -0.226 175.857 176.000 0.137 0.000 1.084 2 Q CA 1.731 57.595 55.803 0.102 0.000 1.189 2 Q CB -0.297 nan 28.738 nan 0.000 1.072 2 Q HN 0.639 nan 8.270 nan 0.000 0.443 3 D N 2.952 123.345 120.400 -0.013 0.000 2.515 3 D HA 0.101 4.742 4.640 0.001 0.000 0.230 3 D C -1.711 174.342 176.300 -0.411 0.000 1.181 3 D CA 0.447 54.266 54.000 -0.301 0.000 0.875 3 D CB 0.634 41.241 40.800 -0.322 0.000 1.213 3 D HN 0.647 nan 8.370 nan 0.000 0.478 4 P HA 0.093 nan 4.420 nan 0.000 0.277 4 P C -0.766 176.240 177.300 -0.490 0.000 1.240 4 P CA -0.414 62.198 63.100 -0.813 0.000 0.798 4 P CB 0.929 31.576 31.700 -1.754 0.000 0.979 5 D N 2.092 122.326 120.400 -0.276 0.000 2.229 5 D HA 0.183 4.823 4.640 0.001 0.000 0.249 5 D C -1.692 174.520 176.300 -0.148 0.000 1.027 5 D CA -2.325 51.571 54.000 -0.174 0.000 0.923 5 D CB 1.585 42.327 40.800 -0.097 0.000 1.174 5 D HN 0.012 nan 8.370 nan 0.000 0.443 6 P HA -0.178 nan 4.420 nan 0.000 0.216 6 P C 1.237 178.521 177.300 -0.027 0.000 1.154 6 P CA 1.714 64.784 63.100 -0.050 0.000 0.865 6 P CB 0.058 31.740 31.700 -0.030 0.000 0.789 7 S N -1.636 114.049 115.700 -0.024 0.000 2.555 7 S HA -0.083 4.387 4.470 0.001 0.000 0.230 7 S C 1.628 176.229 174.600 0.001 0.000 0.978 7 S CA 0.527 58.728 58.200 0.000 0.000 0.934 7 S CB -0.876 62.326 63.200 0.003 0.000 0.766 7 S HN 0.289 nan 8.310 nan 0.000 0.533 8 Q N 0.251 120.031 119.800 -0.032 0.000 2.392 8 Q HA 0.357 4.698 4.340 0.001 0.000 0.203 8 Q C -0.037 175.931 176.000 -0.053 0.000 0.917 8 Q CA 0.085 55.873 55.803 -0.026 0.000 0.939 8 Q CB 0.124 28.844 28.738 -0.030 0.000 1.063 8 Q HN 0.539 nan 8.270 nan 0.000 0.516 9 L N 0.599 121.794 121.223 -0.047 0.000 2.379 9 L HA 0.296 4.636 4.340 0.001 0.000 0.269 9 L C -0.090 176.828 176.870 0.081 0.000 1.084 9 L CA -0.645 54.191 54.840 -0.006 0.000 0.802 9 L CB 0.930 43.025 42.059 0.060 0.000 1.175 9 L HN 0.133 nan 8.230 nan 0.000 0.448 10 H N 1.469 120.687 119.070 0.247 0.000 2.610 10 H HA 0.267 4.822 4.556 -0.000 0.000 0.336 10 H C -0.482 174.963 175.328 0.196 0.000 1.087 10 H CA -0.596 55.590 56.048 0.229 0.000 1.405 10 H CB 0.823 30.762 29.762 0.294 0.000 1.460 10 H HN 0.362 nan 8.280 nan 0.000 0.538 11 R N 1.375 122.005 120.500 0.217 0.000 2.265 11 R HA 0.034 4.374 4.340 0.001 0.000 0.314 11 R C 1.081 177.319 176.300 -0.102 0.000 1.053 11 R CA -0.149 55.972 56.100 0.036 0.000 0.931 11 R CB 1.021 31.340 30.300 0.032 0.000 1.024 11 R HN 0.762 nan 8.270 nan 0.000 0.457 12 S N 1.028 116.474 115.700 -0.423 0.000 2.383 12 S HA -0.187 4.284 4.470 0.001 0.000 0.227 12 S C 1.878 176.339 174.600 -0.231 0.000 1.026 12 S CA 1.264 59.124 58.200 -0.566 0.000 0.981 12 S CB -0.170 62.294 63.200 -1.226 0.000 0.818 12 S HN 0.659 nan 8.310 nan 0.000 0.472 13 S N 0.966 116.563 115.700 -0.170 0.000 2.500 13 S HA 0.092 4.562 4.470 0.001 0.000 0.239 13 S C 1.339 175.915 174.600 -0.040 0.000 0.989 13 S CA 0.436 58.585 58.200 -0.085 0.000 0.951 13 S CB -0.510 62.651 63.200 -0.064 0.000 0.759 13 S HN 0.354 nan 8.310 nan 0.000 0.523 14 L N 1.564 122.768 121.223 -0.032 0.000 2.628 14 L HA 0.441 4.781 4.340 0.001 0.000 0.229 14 L C -0.254 176.632 176.870 0.028 0.000 1.137 14 L CA 0.137 54.981 54.840 0.007 0.000 0.909 14 L CB 0.385 42.458 42.059 0.023 0.000 1.137 14 L HN 0.196 nan 8.230 nan 0.000 0.470 15 V N -0.270 119.659 119.914 0.026 0.000 2.370 15 V HA 0.233 4.353 4.120 0.001 0.000 0.283 15 V C 1.401 177.555 176.094 0.100 0.000 1.023 15 V CA -0.736 61.615 62.300 0.086 0.000 0.857 15 V CB 1.642 33.514 31.823 0.082 0.000 0.985 15 V HN 0.104 nan 8.190 nan 0.000 0.443 16 K N 3.124 123.595 120.400 0.118 0.000 2.025 16 K HA -0.007 4.313 4.320 0.001 0.000 0.207 16 K C 0.588 177.251 176.600 0.104 0.000 1.049 16 K CA 1.300 57.640 56.287 0.089 0.000 0.933 16 K CB 0.183 32.725 32.500 0.070 0.000 0.714 16 K HN 0.593 nan 8.250 nan 0.000 0.438 17 N N 1.824 120.625 118.700 0.168 0.000 2.806 17 N HA 0.007 4.747 4.740 0.001 0.000 0.315 17 N C 0.548 176.234 175.510 0.294 0.000 1.738 17 N CA -0.037 53.114 53.050 0.168 0.000 0.993 17 N CB 0.884 39.420 38.487 0.082 0.000 1.324 17 N HN 0.026 nan 8.380 nan 0.000 0.493 18 L N 1.340 122.688 121.223 0.208 0.000 2.353 18 L HA -0.132 4.208 4.340 0.001 0.000 0.220 18 L C 1.681 178.595 176.870 0.073 0.000 1.133 18 L CA 1.754 56.689 54.840 0.159 0.000 0.798 18 L CB -0.125 41.995 42.059 0.102 0.000 0.922 18 L HN 0.201 nan 8.230 nan 0.000 0.445 19 Q N -1.147 118.660 119.800 0.013 0.000 2.291 19 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 19 Q C 1.631 177.476 176.000 -0.258 0.000 0.976 19 Q CA 1.309 56.986 55.803 -0.210 0.000 0.875 19 Q CB -0.778 27.806 28.738 -0.256 0.000 0.927 19 Q HN 0.454 nan 8.270 nan 0.000 0.450 20 N N -0.039 118.753 118.700 0.154 0.000 2.550 20 N HA -0.012 4.728 4.740 0.001 0.000 0.186 20 N C 0.822 176.492 175.510 0.267 0.000 1.110 20 N CA 0.650 53.921 53.050 0.367 0.000 0.912 20 N CB 0.242 38.927 38.487 0.331 0.000 0.968 20 N HN 0.293 nan 8.380 nan 0.000 0.448 21 I N -0.494 120.104 120.570 0.047 0.000 2.927 21 I HA -0.114 4.056 4.170 0.001 0.000 0.268 21 I C 2.068 178.030 176.117 -0.258 0.000 1.153 21 I CA 0.310 61.479 61.300 -0.219 0.000 1.459 21 I CB -1.015 36.626 38.000 -0.600 0.000 1.149 21 I HN 0.025 nan 8.210 nan 0.000 0.443 22 Y N 2.262 122.312 120.300 -0.417 0.000 2.081 22 Y HA -0.291 4.260 4.550 0.000 0.000 0.280 22 Y C 2.470 178.317 175.900 -0.089 0.000 1.163 22 Y CA 1.722 59.652 58.100 -0.283 0.000 1.135 22 Y CB -1.015 37.231 38.460 -0.358 0.000 0.970 22 Y HN 0.027 nan 8.280 nan 0.000 0.498 23 F N 0.023 119.958 119.950 -0.025 0.000 2.115 23 F HA -0.330 4.197 4.527 0.000 0.000 0.300 23 F C 2.314 178.052 175.800 -0.104 0.000 1.092 23 F CA 1.419 59.344 58.000 -0.124 0.000 1.245 23 F CB -0.678 38.349 39.000 0.044 0.000 0.995 23 F HN 0.088 nan 8.300 nan 0.000 0.481 24 L N -1.423 119.853 121.223 0.089 0.000 2.017 24 L HA -0.242 4.098 4.340 0.001 0.000 0.208 24 L C 1.967 178.748 176.870 -0.148 0.000 1.073 24 L CA 1.580 56.370 54.840 -0.084 0.000 0.745 24 L CB -0.895 40.998 42.059 -0.277 0.000 0.894 24 L HN 0.170 nan 8.230 nan 0.000 0.432 25 Y N -1.483 118.901 120.300 0.139 0.000 2.500 25 Y HA 0.004 4.554 4.550 0.000 0.000 0.270 25 Y C 2.556 178.514 175.900 0.096 0.000 1.134 25 Y CA 0.082 58.306 58.100 0.207 0.000 1.293 25 Y CB 0.098 38.671 38.460 0.188 0.000 1.063 25 Y HN 0.103 nan 8.280 nan 0.000 0.534 26 E N 1.054 121.273 120.200 0.031 0.000 2.122 26 E HA 0.025 4.376 4.350 0.001 0.000 0.190 26 E C 1.185 177.789 176.600 0.007 0.000 0.977 26 E CA 0.489 56.816 56.400 -0.122 0.000 0.820 26 E CB -0.096 29.167 29.700 -0.729 0.000 0.770 26 E HN 0.358 nan 8.360 nan 0.000 0.462 27 G N 0.648 109.478 108.800 0.050 0.000 2.557 27 G HA2 0.170 4.130 3.960 0.001 0.000 0.292 27 G HA3 0.170 4.130 3.960 0.001 0.000 0.292 27 G C -0.432 174.562 174.900 0.158 0.000 1.237 27 G CA -0.543 44.611 45.100 0.089 0.000 0.978 27 G HN 0.020 nan 8.290 nan 0.000 0.498 28 D N 0.803 121.253 120.400 0.083 0.000 2.362 28 D HA 0.268 4.909 4.640 0.001 0.000 0.242 28 D C -1.502 174.700 176.300 -0.164 0.000 1.132 28 D CA -0.394 53.619 54.000 0.022 0.000 0.907 28 D CB 1.227 42.021 40.800 -0.011 0.000 1.195 28 D HN 0.142 nan 8.370 nan 0.000 0.429 29 P HA 0.157 nan 4.420 nan 0.000 0.282 29 P C -0.700 176.301 177.300 -0.498 0.000 1.287 29 P CA -0.624 62.038 63.100 -0.731 0.000 0.792 29 P CB 0.957 31.845 31.700 -1.353 0.000 1.163 30 V N 0.774 120.389 119.914 -0.498 0.000 2.350 30 V HA 0.455 4.576 4.120 0.001 0.000 0.276 30 V C -0.407 175.378 176.094 -0.515 0.000 1.028 30 V CA 0.024 62.109 62.300 -0.358 0.000 0.860 30 V CB 0.321 31.998 31.823 -0.243 0.000 0.990 30 V HN 0.859 nan 8.190 nan 0.000 0.453 31 T N 2.641 116.858 114.554 -0.561 0.000 2.848 31 T HA 0.721 5.071 4.350 0.001 0.000 0.285 31 T C -0.939 173.411 174.700 -0.583 0.000 0.995 31 T CA -0.565 61.248 62.100 -0.478 0.000 0.970 31 T CB 1.328 69.986 68.868 -0.350 0.000 0.976 31 T HN 0.816 nan 8.240 nan 0.000 0.441 32 H N 0.506 119.539 119.070 -0.062 0.000 2.966 32 H HA 0.471 5.027 4.556 0.000 0.000 0.347 32 H C -0.807 174.507 175.328 -0.022 0.000 1.048 32 H CA -0.784 55.238 56.048 -0.043 0.000 1.295 32 H CB 1.620 31.339 29.762 -0.072 0.000 1.744 32 H HN 0.500 nan 8.280 nan 0.000 0.513 33 E N 1.981 122.241 120.200 0.101 0.000 2.216 33 E HA 0.101 4.452 4.350 0.001 0.000 0.279 33 E C -0.166 176.365 176.600 -0.114 0.000 0.997 33 E CA -0.564 55.855 56.400 0.031 0.000 0.817 33 E CB 1.256 30.972 29.700 0.026 0.000 1.096 33 E HN 0.671 nan 8.360 nan 0.000 0.393 34 N N 1.283 119.811 118.700 -0.287 0.000 2.584 34 N HA -0.208 4.533 4.740 0.001 0.000 0.291 34 N C -1.264 174.190 175.510 -0.095 0.000 1.203 34 N CA 0.904 53.734 53.050 -0.366 0.000 0.735 34 N CB -0.767 37.269 38.487 -0.751 0.000 0.936 34 N HN 0.302 nan 8.380 nan 0.000 0.549 35 V N -1.933 117.992 119.914 0.018 0.000 3.159 35 V HA 0.917 5.037 4.120 0.001 0.000 0.308 35 V C -0.328 175.901 176.094 0.226 0.000 1.190 35 V CA -0.594 61.766 62.300 0.099 0.000 1.037 35 V CB 1.956 33.837 31.823 0.097 0.000 1.060 35 V HN 0.434 nan 8.190 nan 0.000 0.437 36 K N 1.112 121.644 120.400 0.221 0.000 2.469 36 K HA 0.703 5.024 4.320 0.001 0.000 0.254 36 K C 0.103 176.607 176.600 -0.161 0.000 0.939 36 K CA 0.244 56.627 56.287 0.161 0.000 0.812 36 K CB 1.827 34.367 32.500 0.065 0.000 1.301 36 K HN 2.390 nan 8.250 nan 0.000 0.433 37 S N 1.177 116.561 115.700 -0.528 0.000 2.540 37 S HA 0.009 4.479 4.470 0.001 0.000 0.272 37 S C 0.809 175.132 174.600 -0.462 0.000 1.357 37 S CA 0.483 58.107 58.200 -0.960 0.000 1.011 37 S CB 0.978 63.843 63.200 -0.558 0.000 0.852 37 S HN 1.080 nan 8.310 nan 0.000 0.535 38 V N 0.318 119.990 119.914 -0.404 0.000 3.332 38 V HA 0.320 4.440 4.120 0.001 0.000 0.263 38 V C 0.014 176.009 176.094 -0.165 0.000 1.562 38 V CA 0.773 62.945 62.300 -0.214 0.000 1.040 38 V CB 0.333 32.060 31.823 -0.161 0.000 0.857 38 V HN 1.047 nan 8.190 nan 0.000 0.428 39 D N -0.766 119.519 120.400 -0.191 0.000 2.921 39 D HA 0.422 5.063 4.640 0.001 0.000 0.329 39 D C -1.525 174.696 176.300 -0.131 0.000 1.293 39 D CA -0.161 53.761 54.000 -0.130 0.000 0.964 39 D CB 2.321 43.060 40.800 -0.101 0.000 1.435 39 D HN 0.216 nan 8.370 nan 0.000 0.548 40 Q N 0.340 120.083 119.800 -0.095 0.000 2.617 40 Q HA 0.267 4.607 4.340 0.001 0.000 0.270 40 Q C -1.477 174.483 176.000 -0.067 0.000 0.967 40 Q CA -0.457 55.295 55.803 -0.085 0.000 0.887 40 Q CB 1.333 30.028 28.738 -0.072 0.000 1.516 40 Q HN 0.344 nan 8.270 nan 0.000 0.395 41 L N 2.803 123.982 121.223 -0.073 0.000 2.546 41 L HA 0.508 4.848 4.340 0.001 0.000 0.182 41 L C -0.308 176.541 176.870 -0.035 0.000 1.167 41 L CA 0.683 55.490 54.840 -0.055 0.000 0.845 41 L CB 0.431 42.451 42.059 -0.065 0.000 1.134 41 L HN 0.690 nan 8.230 nan 0.000 0.500 42 L N -0.436 120.757 121.223 -0.050 0.000 2.416 42 L HA 0.274 4.615 4.340 0.001 0.000 0.263 42 L C 1.680 178.563 176.870 0.021 0.000 1.065 42 L CA 0.274 55.122 54.840 0.012 0.000 0.798 42 L CB 1.380 43.475 42.059 0.059 0.000 1.267 42 L HN 0.298 nan 8.230 nan 0.000 0.467 43 S N -1.259 114.507 115.700 0.110 0.000 2.453 43 S HA -0.159 4.311 4.470 0.001 0.000 0.231 43 S C 1.279 175.957 174.600 0.130 0.000 1.005 43 S CA 0.798 59.056 58.200 0.097 0.000 0.949 43 S CB -0.406 62.851 63.200 0.094 0.000 0.774 43 S HN 0.805 nan 8.310 nan 0.000 0.510 44 H N 1.197 120.282 119.070 0.025 0.000 2.505 44 H HA 0.401 4.959 4.556 0.003 0.000 0.289 44 H C -0.661 174.692 175.328 0.042 0.000 1.052 44 H CA -0.030 56.042 56.048 0.040 0.000 1.156 44 H CB -0.702 29.087 29.762 0.044 0.000 1.507 44 H HN 0.644 nan 8.280 nan 0.000 0.548 45 D N 0.225 120.474 120.400 -0.252 0.000 2.531 45 D HA 0.561 5.202 4.640 0.001 0.000 0.244 45 D C -0.714 175.534 176.300 -0.086 0.000 1.090 45 D CA -0.892 52.974 54.000 -0.224 0.000 0.989 45 D CB 1.812 42.400 40.800 -0.354 0.000 1.433 45 D HN 0.108 nan 8.370 nan 0.000 0.492 46 L N -0.083 121.120 121.223 -0.034 0.000 2.401 46 L HA 0.552 4.892 4.340 0.001 0.000 0.266 46 L C -0.776 176.098 176.870 0.007 0.000 0.991 46 L CA -1.050 53.786 54.840 -0.007 0.000 0.818 46 L CB 2.020 44.165 42.059 0.143 0.000 1.321 46 L HN 0.401 nan 8.230 nan 0.000 0.413 47 I N 1.549 122.035 120.570 -0.139 0.000 2.441 47 I HA 0.430 4.600 4.170 0.001 0.000 0.295 47 I C -1.202 174.772 176.117 -0.238 0.000 0.994 47 I CA -0.637 60.611 61.300 -0.087 0.000 1.144 47 I CB 1.811 39.745 38.000 -0.109 0.000 1.314 47 I HN 0.367 nan 8.210 nan 0.000 0.445 48 Y N 3.040 123.270 120.300 -0.117 0.000 2.524 48 Y HA 0.260 4.810 4.550 0.000 0.000 0.344 48 Y C 0.552 176.388 175.900 -0.108 0.000 1.012 48 Y CA -1.014 57.018 58.100 -0.114 0.000 1.068 48 Y CB 1.384 39.758 38.460 -0.144 0.000 1.249 48 Y HN 0.464 nan 8.280 nan 0.000 0.468 49 N N 2.444 121.156 118.700 0.021 0.000 3.331 49 N HA 0.253 4.993 4.740 0.001 0.000 0.303 49 N C -1.265 174.233 175.510 -0.020 0.000 1.326 49 N CA -0.019 53.027 53.050 -0.006 0.000 1.207 49 N CB -0.006 38.466 38.487 -0.025 0.000 1.477 49 N HN 0.453 nan 8.380 nan 0.000 0.541 50 V N -1.844 118.046 119.914 -0.041 0.000 2.881 50 V HA 0.691 4.811 4.120 0.001 0.000 0.316 50 V C 0.205 176.345 176.094 0.077 0.000 1.070 50 V CA -0.706 61.500 62.300 -0.157 0.000 0.976 50 V CB 1.684 33.069 31.823 -0.730 0.000 1.038 50 V HN 0.049 nan 8.190 nan 0.000 0.446 51 S N 0.125 115.864 115.700 0.065 0.000 2.599 51 S HA 0.979 5.450 4.470 0.001 0.000 0.294 51 S C -0.003 174.330 174.600 -0.445 0.000 1.094 51 S CA -0.016 58.101 58.200 -0.138 0.000 0.931 51 S CB 1.837 64.957 63.200 -0.133 0.000 1.093 51 S HN 1.546 nan 8.310 nan 0.000 0.488 52 G N 0.647 108.678 108.800 -1.281 0.000 2.682 52 G HA2 0.550 4.511 3.960 0.001 0.000 0.290 52 G HA3 0.550 4.511 3.960 0.001 0.000 0.290 52 G C -2.734 171.797 174.900 -0.616 0.000 1.425 52 G CA -1.198 43.318 45.100 -0.974 0.000 0.807 52 G HN 0.413 nan 8.290 nan 0.000 0.482 53 P HA -0.131 nan 4.420 nan 0.000 0.218 53 P C 0.873 178.086 177.300 -0.146 0.000 1.152 53 P CA 1.287 64.289 63.100 -0.164 0.000 0.857 53 P CB 0.279 31.924 31.700 -0.092 0.000 0.787 54 N N -2.487 116.159 118.700 -0.090 0.000 2.235 54 N HA 0.135 4.875 4.740 0.001 0.000 0.231 54 N C -0.363 175.286 175.510 0.231 0.000 1.177 54 N CA -0.061 52.990 53.050 0.001 0.000 0.874 54 N CB 0.425 38.794 38.487 -0.197 0.000 1.097 54 N HN 0.341 nan 8.380 nan 0.000 0.518 55 Y N -2.711 117.653 120.300 0.106 0.000 2.592 55 Y HA 0.493 5.044 4.550 0.001 0.000 0.334 55 Y C -0.592 175.330 175.900 0.036 0.000 1.136 55 Y CA -1.032 57.122 58.100 0.090 0.000 1.042 55 Y CB 0.795 39.320 38.460 0.107 0.000 1.325 55 Y HN -0.314 nan 8.280 nan 0.000 0.457 56 D N 0.761 121.274 120.400 0.190 0.000 2.474 56 D HA 0.183 4.823 4.640 0.001 0.000 0.213 56 D C -0.586 175.799 176.300 0.142 0.000 1.120 56 D CA 0.345 54.402 54.000 0.095 0.000 0.836 56 D CB 0.956 41.778 40.800 0.036 0.000 1.019 56 D HN 0.527 nan 8.370 nan 0.000 0.507 57 K N 0.716 121.234 120.400 0.195 0.000 2.498 57 K HA 0.483 4.803 4.320 0.001 0.000 0.254 57 K C -1.560 175.036 176.600 -0.008 0.000 0.933 57 K CA -0.797 55.540 56.287 0.082 0.000 0.806 57 K CB 3.050 35.559 32.500 0.015 0.000 1.301 57 K HN -0.161 nan 8.250 nan 0.000 0.432 58 L N 2.034 123.211 121.223 -0.077 0.000 2.365 58 L HA 0.510 4.850 4.340 0.001 0.000 0.273 58 L C -1.270 175.519 176.870 -0.136 0.000 1.000 58 L CA -0.236 54.464 54.840 -0.234 0.000 0.819 58 L CB 1.538 43.422 42.059 -0.290 0.000 1.284 58 L HN 0.524 nan 8.230 nan 0.000 0.418 59 K N 2.382 122.649 120.400 -0.222 0.000 2.270 59 K HA 0.580 4.901 4.320 0.001 0.000 0.255 59 K C -1.413 175.059 176.600 -0.214 0.000 0.936 59 K CA -0.457 55.726 56.287 -0.173 0.000 0.809 59 K CB 1.814 34.187 32.500 -0.213 0.000 1.131 59 K HN 0.675 nan 8.250 nan 0.000 0.427 60 T N 2.953 117.424 114.554 -0.138 0.000 2.864 60 T HA 0.239 4.589 4.350 0.001 0.000 0.299 60 T C -1.172 173.436 174.700 -0.153 0.000 1.011 60 T CA -0.578 61.427 62.100 -0.159 0.000 0.975 60 T CB 0.724 69.516 68.868 -0.127 0.000 0.962 60 T HN 0.608 nan 8.240 nan 0.000 0.448 61 E N 4.323 124.388 120.200 -0.224 0.000 2.259 61 E HA 0.407 4.757 4.350 0.001 0.000 0.281 61 E C -0.151 176.465 176.600 0.027 0.000 1.037 61 E CA -0.308 55.976 56.400 -0.193 0.000 0.854 61 E CB 1.189 30.772 29.700 -0.195 0.000 1.051 61 E HN 0.561 nan 8.360 nan 0.000 0.409 62 L N 2.480 123.747 121.223 0.075 0.000 2.492 62 L HA 0.288 4.628 4.340 0.001 0.000 0.263 62 L C 1.774 178.789 176.870 0.242 0.000 1.062 62 L CA -0.612 54.320 54.840 0.152 0.000 0.817 62 L CB 0.368 42.507 42.059 0.133 0.000 1.441 62 L HN 0.490 nan 8.230 nan 0.000 0.493 63 K N 0.229 120.737 120.400 0.180 0.000 1.991 63 K HA -0.132 4.188 4.320 0.001 0.000 0.212 63 K C 0.144 176.821 176.600 0.127 0.000 1.049 63 K CA 1.732 58.102 56.287 0.138 0.000 0.932 63 K CB 0.060 32.616 32.500 0.094 0.000 0.717 63 K HN 0.798 nan 8.250 nan 0.000 0.441 64 N N -2.730 116.053 118.700 0.139 0.000 2.934 64 N HA -0.036 4.704 4.740 0.001 0.000 0.253 64 N C 0.092 175.690 175.510 0.147 0.000 1.466 64 N CA -0.797 52.318 53.050 0.108 0.000 0.858 64 N CB 0.981 39.496 38.487 0.047 0.000 1.459 64 N HN -0.042 nan 8.380 nan 0.000 0.532 65 Q N 0.358 120.229 119.800 0.117 0.000 2.152 65 Q HA -0.281 4.059 4.340 0.001 0.000 0.206 65 Q C 1.543 177.590 176.000 0.079 0.000 0.985 65 Q CA 2.179 58.045 55.803 0.105 0.000 0.863 65 Q CB -0.058 28.720 28.738 0.067 0.000 0.904 65 Q HN 0.763 nan 8.270 nan 0.000 0.422 66 E N 0.066 120.302 120.200 0.061 0.000 2.038 66 E HA -0.244 4.106 4.350 0.001 0.000 0.195 66 E C 2.057 178.688 176.600 0.052 0.000 1.000 66 E CA 1.532 57.956 56.400 0.041 0.000 0.803 66 E CB -0.240 29.477 29.700 0.027 0.000 0.750 66 E HN 0.464 nan 8.360 nan 0.000 0.448 67 M N 0.014 119.668 119.600 0.091 0.000 2.229 67 M HA -0.110 4.371 4.480 0.001 0.000 0.264 67 M C 2.105 178.539 176.300 0.224 0.000 1.063 67 M CA 1.474 56.862 55.300 0.148 0.000 1.114 67 M CB -0.040 32.682 32.600 0.203 0.000 1.387 67 M HN 0.255 nan 8.290 nan 0.000 0.420 68 A N 0.324 123.251 122.820 0.178 0.000 1.845 68 A HA -0.194 4.127 4.320 0.001 0.000 0.215 68 A C 2.141 179.807 177.584 0.136 0.000 1.195 68 A CA 2.456 54.594 52.037 0.169 0.000 0.616 68 A CB -1.555 17.514 19.000 0.116 0.000 0.832 68 A HN 0.662 nan 8.150 nan 0.000 0.443 69 T N -1.925 112.676 114.554 0.078 0.000 3.007 69 T HA -0.071 4.280 4.350 0.001 0.000 0.270 69 T C 1.618 176.326 174.700 0.014 0.000 1.107 69 T CA 1.376 63.501 62.100 0.040 0.000 1.118 69 T CB -0.367 68.513 68.868 0.021 0.000 0.889 69 T HN 0.279 nan 8.240 nan 0.000 0.506 70 L N -0.403 120.816 121.223 -0.008 0.000 2.109 70 L HA 0.343 4.683 4.340 0.001 0.000 0.207 70 L C 1.706 178.440 176.870 -0.226 0.000 1.086 70 L CA 1.471 56.223 54.840 -0.146 0.000 0.760 70 L CB -0.703 41.214 42.059 -0.237 0.000 0.910 70 L HN 0.285 nan 8.230 nan 0.000 0.437 71 F N -0.741 119.236 119.950 0.045 0.000 2.749 71 F HA 0.141 4.668 4.527 -0.000 0.000 0.300 71 F C 2.215 178.053 175.800 0.063 0.000 1.103 71 F CA 0.296 58.336 58.000 0.067 0.000 1.342 71 F CB -0.124 38.932 39.000 0.093 0.000 1.098 71 F HN 0.018 nan 8.300 nan 0.000 0.586 72 K N 0.878 121.380 120.400 0.171 0.000 2.049 72 K HA -0.261 4.060 4.320 0.001 0.000 0.219 72 K C 1.099 177.727 176.600 0.046 0.000 1.056 72 K CA 2.508 58.841 56.287 0.076 0.000 0.946 72 K CB -0.143 32.373 32.500 0.028 0.000 0.723 72 K HN 0.199 nan 8.250 nan 0.000 0.453 73 D N -0.105 120.323 120.400 0.048 0.000 2.366 73 D HA 0.004 4.644 4.640 0.001 0.000 0.205 73 D C 0.176 176.519 176.300 0.073 0.000 1.022 73 D CA 0.287 54.309 54.000 0.036 0.000 0.868 73 D CB 0.234 41.044 40.800 0.016 0.000 0.953 73 D HN 0.250 nan 8.370 nan 0.000 0.514 74 K N 1.469 121.937 120.400 0.113 0.000 2.234 74 K HA 0.134 4.454 4.320 0.001 0.000 0.251 74 K C 0.334 177.049 176.600 0.191 0.000 1.011 74 K CA -0.119 56.256 56.287 0.145 0.000 0.889 74 K CB 0.540 33.141 32.500 0.168 0.000 1.011 74 K HN -0.131 nan 8.250 nan 0.000 0.505 75 N N 1.798 120.611 118.700 0.188 0.000 2.500 75 N HA 0.117 4.857 4.740 0.001 0.000 0.236 75 N C -0.427 175.227 175.510 0.240 0.000 1.022 75 N CA -0.219 52.948 53.050 0.194 0.000 0.935 75 N CB 1.031 39.622 38.487 0.174 0.000 1.147 75 N HN 0.333 nan 8.380 nan 0.000 0.512 76 V N -0.751 119.292 119.914 0.216 0.000 3.096 76 V HA 0.597 4.717 4.120 0.001 0.000 0.319 76 V C -0.110 176.037 176.094 0.088 0.000 1.082 76 V CA -0.796 61.599 62.300 0.159 0.000 1.022 76 V CB 1.976 33.835 31.823 0.060 0.000 1.103 76 V HN 0.242 nan 8.190 nan 0.000 0.455 77 D N 1.117 121.555 120.400 0.064 0.000 2.256 77 D HA 0.651 5.292 4.640 0.001 0.000 0.246 77 D C -0.662 175.622 176.300 -0.026 0.000 1.042 77 D CA 0.019 54.062 54.000 0.071 0.000 0.841 77 D CB 2.131 43.023 40.800 0.154 0.000 1.223 77 D HN 0.603 nan 8.370 nan 0.000 0.470 78 I N 1.853 122.405 120.570 -0.029 0.000 2.441 78 I HA 0.347 4.518 4.170 0.001 0.000 0.295 78 I C -1.125 174.988 176.117 -0.006 0.000 0.994 78 I CA -0.941 60.307 61.300 -0.087 0.000 1.144 78 I CB 1.658 39.551 38.000 -0.178 0.000 1.314 78 I HN 0.254 nan 8.210 nan 0.000 0.445 79 Y N 4.666 124.883 120.300 -0.139 0.000 2.301 79 Y HA 0.639 5.189 4.550 0.000 0.000 0.325 79 Y C -0.273 175.520 175.900 -0.178 0.000 1.103 79 Y CA -0.380 57.636 58.100 -0.141 0.000 1.182 79 Y CB 1.586 39.991 38.460 -0.091 0.000 1.139 79 Y HN 0.629 nan 8.280 nan 0.000 0.443 80 G N 2.061 110.682 108.800 -0.299 0.000 2.682 80 G HA2 0.529 4.490 3.960 0.001 0.000 0.290 80 G HA3 0.529 4.490 3.960 0.001 0.000 0.290 80 G C -2.117 172.613 174.900 -0.283 0.000 1.425 80 G CA -0.855 44.114 45.100 -0.218 0.000 0.807 80 G HN 0.308 nan 8.290 nan 0.000 0.482 81 V N 1.553 121.383 119.914 -0.139 0.000 2.318 81 V HA 0.373 4.493 4.120 0.001 0.000 0.271 81 V C -0.335 175.763 176.094 0.007 0.000 1.030 81 V CA -0.661 61.587 62.300 -0.087 0.000 0.844 81 V CB 0.283 32.123 31.823 0.029 0.000 1.015 81 V HN 0.821 nan 8.190 nan 0.000 0.460 82 E N 4.784 124.932 120.200 -0.087 0.000 2.283 82 E HA 0.653 5.004 4.350 0.001 0.000 0.267 82 E C -0.684 175.886 176.600 -0.049 0.000 1.045 82 E CA -0.669 55.639 56.400 -0.153 0.000 0.884 82 E CB 0.852 30.299 29.700 -0.421 0.000 1.106 82 E HN 0.680 nan 8.360 nan 0.000 0.408 83 Y N -1.463 118.664 120.300 -0.288 0.000 2.545 83 Y HA 0.544 5.094 4.550 0.000 0.000 0.348 83 Y C -0.656 175.015 175.900 -0.381 0.000 1.002 83 Y CA -1.175 56.833 58.100 -0.152 0.000 1.039 83 Y CB 0.886 39.362 38.460 0.027 0.000 1.271 83 Y HN 0.481 nan 8.280 nan 0.000 0.467 84 Y N -0.654 119.713 120.300 0.113 0.000 2.607 84 Y HA 0.166 4.717 4.550 0.001 0.000 0.276 84 Y C 1.029 177.014 175.900 0.143 0.000 1.117 84 Y CA 0.180 58.294 58.100 0.023 0.000 1.273 84 Y CB -0.094 38.387 38.460 0.036 0.000 1.282 84 Y HN 0.752 nan 8.280 nan 0.000 0.514 85 H N 2.514 121.759 119.070 0.291 0.000 2.886 85 H HA 0.139 4.695 4.556 0.001 0.000 0.329 85 H C 0.399 175.873 175.328 0.243 0.000 1.044 85 H CA 0.420 56.592 56.048 0.206 0.000 1.456 85 H CB 0.249 30.106 29.762 0.159 0.000 1.464 85 H HN 0.397 nan 8.280 nan 0.000 0.573 86 L N 3.310 124.505 121.223 -0.047 0.000 4.089 86 L HA -0.247 4.093 4.340 0.001 0.000 0.408 86 L C 0.182 177.095 176.870 0.071 0.000 1.184 86 L CA 0.068 54.852 54.840 -0.094 0.000 0.947 86 L CB -2.256 39.652 42.059 -0.251 0.000 2.066 86 L HN 0.582 nan 8.230 nan 0.000 0.851 87 c N 1.307 119.915 118.600 0.012 0.000 2.136 87 c HA 0.628 5.199 4.570 0.001 0.000 0.381 87 c C 1.145 175.179 174.090 -0.092 0.000 1.039 87 c CA 0.157 56.399 56.329 -0.144 0.000 1.491 87 c CB -0.859 41.441 42.510 -0.349 0.000 1.663 87 c HN 0.328 nan 8.230 nan 0.000 0.470 88 Y N 4.999 125.265 120.300 -0.057 0.000 2.504 88 Y HA 0.574 5.124 4.550 0.001 0.000 0.351 88 Y C 0.500 176.359 175.900 -0.068 0.000 0.988 88 Y CA -0.549 57.526 58.100 -0.042 0.000 1.239 88 Y CB 0.521 38.970 38.460 -0.018 0.000 1.128 88 Y HN 0.803 nan 8.280 nan 0.000 0.525 89 L N 2.890 124.071 121.223 -0.070 0.000 2.470 89 L HA 0.208 4.548 4.340 0.001 0.000 0.219 89 L C 1.271 178.107 176.870 -0.055 0.000 1.071 89 L CA 1.274 56.066 54.840 -0.080 0.000 0.850 89 L CB 0.247 42.254 42.059 -0.088 0.000 1.040 89 L HN 0.821 nan 8.230 nan 0.000 0.475 90 S N -2.803 112.875 115.700 -0.038 0.000 3.939 90 S HA 0.647 5.117 4.470 0.001 0.000 0.302 90 S C 0.775 175.365 174.600 -0.017 0.000 1.108 90 S CA 0.113 58.297 58.200 -0.027 0.000 1.225 90 S CB 0.650 63.835 63.200 -0.025 0.000 1.467 90 S HN -0.086 nan 8.310 nan 0.000 0.735 91 E N -0.397 119.795 120.200 -0.012 0.000 2.364 91 E HA 0.516 4.867 4.350 0.001 0.000 0.203 91 E C 0.503 177.102 176.600 -0.003 0.000 0.888 91 E CA 0.733 57.130 56.400 -0.006 0.000 0.989 91 E CB -0.864 nan 29.700 nan 0.000 0.985 91 E HN 1.365 nan 8.360 nan 0.000 0.499 92 N N -2.378 116.319 118.700 -0.004 0.000 2.446 92 N HA 0.728 5.468 4.740 0.001 0.000 0.272 92 N C 0.348 175.857 175.510 -0.003 0.000 1.127 92 N CA 0.392 53.441 53.050 -0.001 0.000 0.896 92 N CB 1.245 nan 38.487 nan 0.000 1.658 92 N HN 1.405 nan 8.380 nan 0.000 0.483 93 A N 0.092 122.913 122.820 0.001 0.000 3.332 93 A HA 0.137 4.457 4.320 0.001 0.000 0.195 93 A C 0.663 178.252 177.584 0.007 0.000 0.914 93 A CA 1.732 53.769 52.037 0.001 0.000 2.116 93 A CB -2.276 nan 19.000 nan 0.000 0.584 93 A HN 2.566 nan 8.150 nan 0.000 0.540 94 E N -1.169 119.036 120.200 0.009 0.000 3.708 94 E HA -0.325 4.025 4.350 0.001 0.000 0.258 94 E C 0.091 176.712 176.600 0.035 0.000 1.518 94 E CA 1.015 57.428 56.400 0.021 0.000 2.318 94 E CB -0.905 28.812 29.700 0.028 0.000 2.071 94 E HN 1.406 nan 8.360 nan 0.000 0.451 95 R N -0.941 119.596 120.500 0.061 0.000 3.332 95 R HA -0.119 4.221 4.340 0.001 0.000 0.263 95 R C -0.939 175.441 176.300 0.132 0.000 1.053 95 R CA 1.315 57.472 56.100 0.095 0.000 0.705 95 R CB -2.699 27.637 30.300 0.059 0.000 1.166 95 R HN 0.829 nan 8.270 nan 0.000 0.427 96 S N -1.597 114.168 115.700 0.108 0.000 2.548 96 S HA 0.892 5.362 4.470 0.001 0.000 0.286 96 S C -0.229 174.309 174.600 -0.105 0.000 1.098 96 S CA -0.378 57.839 58.200 0.028 0.000 0.930 96 S CB 2.970 66.142 63.200 -0.047 0.000 1.070 96 S HN 0.490 nan 8.310 nan 0.000 0.480 97 A N 0.747 123.363 122.820 -0.340 0.000 2.337 97 A HA 0.819 5.140 4.320 0.001 0.000 0.331 97 A C -0.536 176.624 177.584 -0.707 0.000 1.137 97 A CA -0.735 50.856 52.037 -0.744 0.000 0.807 97 A CB 0.763 19.128 19.000 -1.058 0.000 1.250 97 A HN 0.991 nan 8.150 nan 0.000 0.468 98 c N 0.981 119.046 118.600 -0.892 0.000 2.634 98 c HA 0.843 5.413 4.570 0.001 0.000 0.313 98 c C -0.056 173.671 174.090 -0.605 0.000 1.198 98 c CA -0.311 55.517 56.329 -0.834 0.000 1.605 98 c CB 0.336 42.113 42.510 -1.223 0.000 2.196 98 c HN 0.843 nan 8.230 nan 0.000 0.486 99 I N -0.801 119.553 120.570 -0.360 0.000 3.352 99 I HA 0.710 4.880 4.170 0.001 0.000 0.316 99 I C -1.999 174.016 176.117 -0.171 0.000 1.214 99 I CA -1.011 60.226 61.300 -0.107 0.000 0.934 99 I CB 1.810 39.739 38.000 -0.119 0.000 1.310 99 I HN 0.509 nan 8.210 nan 0.000 0.475 100 Y N 0.920 121.279 120.300 0.098 0.000 2.391 100 Y HA 0.664 5.213 4.550 -0.001 0.000 0.341 100 Y C 0.906 176.847 175.900 0.068 0.000 0.965 100 Y CA 0.428 58.586 58.100 0.098 0.000 1.067 100 Y CB 1.709 40.253 38.460 0.140 0.000 1.199 100 Y HN 1.111 nan 8.280 nan 0.000 0.450 101 G N 1.890 110.783 108.800 0.156 0.000 2.596 101 G HA2 -0.017 3.944 3.960 0.001 0.000 0.295 101 G HA3 -0.017 3.944 3.960 0.001 0.000 0.295 101 G C 1.016 175.893 174.900 -0.038 0.000 1.240 101 G CA 0.438 45.572 45.100 0.057 0.000 0.985 101 G HN 1.970 nan 8.290 nan 0.000 0.555 102 G N -2.825 105.946 108.800 -0.048 0.000 2.153 102 G HA2 0.094 4.055 3.960 0.001 0.000 0.252 102 G HA3 0.094 4.055 3.960 0.001 0.000 0.252 102 G C 0.353 175.171 174.900 -0.136 0.000 0.994 102 G CA 1.176 46.233 45.100 -0.073 0.000 0.698 102 G HN 1.885 nan 8.290 nan 0.000 0.521 103 V N 0.957 120.727 119.914 -0.240 0.000 2.483 103 V HA 0.897 5.017 4.120 0.001 0.000 0.295 103 V C 0.470 176.300 176.094 -0.440 0.000 1.035 103 V CA 0.219 62.272 62.300 -0.410 0.000 0.896 103 V CB 1.769 33.184 31.823 -0.681 0.000 0.986 103 V HN 0.979 nan 8.190 nan 0.000 0.447 104 T N 0.237 114.628 114.554 -0.273 0.000 2.894 104 T HA 0.435 4.785 4.350 0.001 0.000 0.309 104 T C -0.819 173.951 174.700 0.115 0.000 1.208 104 T CA -1.003 61.073 62.100 -0.039 0.000 1.016 104 T CB 1.524 70.385 68.868 -0.012 0.000 1.192 104 T HN 0.437 nan 8.240 nan 0.000 0.491 105 N N 1.352 120.215 118.700 0.271 0.000 2.483 105 N HA 0.080 4.820 4.740 0.001 0.000 0.264 105 N C 0.811 176.405 175.510 0.139 0.000 1.197 105 N CA 0.060 53.256 53.050 0.244 0.000 0.927 105 N CB 1.066 39.666 38.487 0.189 0.000 1.065 105 N HN 0.889 nan 8.380 nan 0.000 0.461 106 H N 2.050 121.176 119.070 0.093 0.000 2.317 106 H HA 0.063 4.620 4.556 0.000 0.000 0.304 106 H C -0.267 175.126 175.328 0.109 0.000 1.067 106 H CA 0.981 57.088 56.048 0.098 0.000 1.352 106 H CB 0.249 30.114 29.762 0.172 0.000 1.398 106 H HN 0.573 nan 8.280 nan 0.000 0.510 107 E N 0.514 120.674 120.200 -0.065 0.000 2.493 107 E HA 0.126 4.476 4.350 0.001 0.000 0.255 107 E C 0.603 177.149 176.600 -0.089 0.000 0.999 107 E CA 0.576 56.910 56.400 -0.109 0.000 0.934 107 E CB 0.156 29.879 29.700 0.038 0.000 0.940 107 E HN 0.781 nan 8.360 nan 0.000 0.473 108 G N 3.981 112.728 108.800 -0.089 0.000 2.249 108 G HA2 -0.366 3.595 3.960 0.001 0.000 0.273 108 G HA3 -0.366 3.595 3.960 0.001 0.000 0.273 108 G C 0.432 175.288 174.900 -0.074 0.000 1.036 108 G CA 0.662 45.733 45.100 -0.049 0.000 0.824 108 G HN 0.750 nan 8.290 nan 0.000 0.504 109 N N -1.160 117.442 118.700 -0.163 0.000 2.159 109 N HA 0.037 4.777 4.740 0.001 0.000 0.217 109 N C 0.149 175.488 175.510 -0.286 0.000 1.223 109 N CA -0.413 52.511 53.050 -0.210 0.000 0.896 109 N CB 0.413 38.756 38.487 -0.240 0.000 1.064 109 N HN 0.472 nan 8.380 nan 0.000 0.518 110 H N 0.701 119.735 119.070 -0.060 0.000 2.505 110 H HA 0.317 4.873 4.556 0.001 0.000 0.351 110 H C -0.142 175.177 175.328 -0.016 0.000 1.151 110 H CA 0.113 56.143 56.048 -0.029 0.000 1.339 110 H CB 1.769 31.510 29.762 -0.035 0.000 1.483 110 H HN 0.058 nan 8.280 nan 0.000 0.558 111 L N 0.789 122.086 121.223 0.123 0.000 2.334 111 L HA 0.277 4.617 4.340 0.001 0.000 0.272 111 L C 1.708 178.618 176.870 0.066 0.000 1.020 111 L CA -0.446 54.434 54.840 0.067 0.000 0.812 111 L CB 1.285 43.370 42.059 0.044 0.000 1.264 111 L HN 0.795 nan 8.230 nan 0.000 0.439 112 E N 3.153 123.379 120.200 0.043 0.000 2.031 112 E HA -0.013 4.337 4.350 0.001 0.000 0.193 112 E C 0.750 177.371 176.600 0.034 0.000 0.994 112 E CA 1.189 57.610 56.400 0.034 0.000 0.800 112 E CB -0.050 29.665 29.700 0.024 0.000 0.752 112 E HN 0.538 nan 8.360 nan 0.000 0.447 113 I N 1.295 121.883 120.570 0.030 0.000 2.474 113 I HA 0.312 4.483 4.170 0.001 0.000 0.294 113 I C -2.362 173.774 176.117 0.031 0.000 1.005 113 I CA -2.623 58.694 61.300 0.029 0.000 1.113 113 I CB 2.378 40.391 38.000 0.022 0.000 1.289 113 I HN 0.136 nan 8.210 nan 0.000 0.436 114 P HA -0.022 nan 4.420 nan 0.000 0.266 114 P C -0.991 176.322 177.300 0.022 0.000 1.195 114 P CA -0.248 62.874 63.100 0.036 0.000 0.768 114 P CB 0.666 32.392 31.700 0.042 0.000 0.838 115 K N 3.385 123.795 120.400 0.016 0.000 2.248 115 K HA 0.192 4.513 4.320 0.001 0.000 0.281 115 K C -0.130 176.469 176.600 -0.002 0.000 1.054 115 K CA -0.163 56.126 56.287 0.004 0.000 0.903 115 K CB 0.306 32.805 32.500 -0.001 0.000 1.077 115 K HN 0.216 nan 8.250 nan 0.000 0.474 116 K N 4.961 125.355 120.400 -0.009 0.000 2.227 116 K HA 0.356 4.676 4.320 0.001 0.000 0.280 116 K C -0.347 176.226 176.600 -0.045 0.000 1.041 116 K CA -0.393 55.880 56.287 -0.022 0.000 0.905 116 K CB 0.922 33.410 32.500 -0.020 0.000 1.068 116 K HN 0.547 nan 8.250 nan 0.000 0.470 117 I N 3.015 123.544 120.570 -0.067 0.000 2.404 117 I HA 0.194 4.364 4.170 0.001 0.000 0.293 117 I C -0.126 175.890 176.117 -0.169 0.000 0.992 117 I CA -1.303 59.941 61.300 -0.093 0.000 1.149 117 I CB 1.862 39.821 38.000 -0.069 0.000 1.315 117 I HN 0.194 nan 8.210 nan 0.000 0.446 118 V N 6.761 126.567 119.914 -0.179 0.000 2.583 118 V HA 0.195 4.316 4.120 0.001 0.000 0.287 118 V C 0.184 176.066 176.094 -0.353 0.000 1.051 118 V CA -0.511 61.635 62.300 -0.257 0.000 1.010 118 V CB 1.401 33.110 31.823 -0.190 0.000 0.988 118 V HN 0.407 nan 8.190 nan 0.000 0.478 119 V N 5.432 124.998 119.914 -0.579 0.000 2.357 119 V HA 0.352 4.472 4.120 0.001 0.000 0.284 119 V C 0.101 175.870 176.094 -0.542 0.000 1.018 119 V CA -0.850 61.051 62.300 -0.665 0.000 0.841 119 V CB 1.348 32.485 31.823 -1.142 0.000 0.991 119 V HN 0.824 nan 8.190 nan 0.000 0.437 120 K N 4.212 124.383 120.400 -0.381 0.000 2.266 120 K HA 0.515 4.835 4.320 0.001 0.000 0.274 120 K C -0.703 175.694 176.600 -0.339 0.000 1.090 120 K CA -0.402 55.705 56.287 -0.300 0.000 0.925 120 K CB 1.626 33.976 32.500 -0.251 0.000 1.225 120 K HN 0.473 nan 8.250 nan 0.000 0.458 121 V N 1.965 121.739 119.914 -0.234 0.000 2.546 121 V HA 0.146 4.266 4.120 0.001 0.000 0.284 121 V C 0.204 176.139 176.094 -0.265 0.000 1.050 121 V CA -0.358 61.797 62.300 -0.242 0.000 0.981 121 V CB 1.488 33.276 31.823 -0.059 0.000 0.990 121 V HN 0.672 nan 8.190 nan 0.000 0.474 122 S N 5.527 121.003 115.700 -0.373 0.000 2.596 122 S HA 0.654 5.124 4.470 0.001 0.000 0.318 122 S C -0.814 173.685 174.600 -0.167 0.000 1.097 122 S CA -0.604 57.445 58.200 -0.252 0.000 1.080 122 S CB 0.417 63.439 63.200 -0.297 0.000 0.991 122 S HN 0.530 nan 8.310 nan 0.000 0.471 123 I N 3.984 124.505 120.570 -0.082 0.000 2.339 123 I HA 0.338 4.509 4.170 0.001 0.000 0.290 123 I C -0.372 175.752 176.117 0.012 0.000 0.994 123 I CA -0.511 60.769 61.300 -0.034 0.000 1.191 123 I CB 1.210 39.222 38.000 0.020 0.000 1.343 123 I HN 0.652 nan 8.210 nan 0.000 0.458 124 D N 5.649 126.066 120.400 0.028 0.000 2.705 124 D HA -0.176 4.464 4.640 0.001 0.000 0.240 124 D C 1.102 177.417 176.300 0.025 0.000 1.137 124 D CA 1.356 55.378 54.000 0.036 0.000 0.677 124 D CB -0.836 39.991 40.800 0.044 0.000 1.049 124 D HN 1.163 nan 8.370 nan 0.000 0.427 125 G N -0.463 108.355 108.800 0.030 0.000 2.189 125 G HA2 -0.326 3.634 3.960 0.001 0.000 0.267 125 G HA3 -0.326 3.634 3.960 0.001 0.000 0.267 125 G C 0.412 175.325 174.900 0.021 0.000 0.975 125 G CA 0.481 45.599 45.100 0.030 0.000 0.644 125 G HN 0.575 nan 8.290 nan 0.000 0.537 126 I N 0.768 121.343 120.570 0.008 0.000 2.466 126 I HA 0.201 4.372 4.170 0.001 0.000 0.279 126 I C 0.413 176.514 176.117 -0.028 0.000 1.033 126 I CA -0.704 60.593 61.300 -0.005 0.000 1.123 126 I CB 1.739 39.739 38.000 -0.000 0.000 1.237 126 I HN -0.010 nan 8.210 nan 0.000 0.460 127 Q N 4.909 124.683 119.800 -0.042 0.000 2.465 127 Q HA 0.030 4.371 4.340 0.001 0.000 0.237 127 Q C 0.592 176.559 176.000 -0.055 0.000 1.288 127 Q CA 0.262 56.017 55.803 -0.080 0.000 0.888 127 Q CB 0.514 29.199 28.738 -0.088 0.000 1.570 127 Q HN 0.825 nan 8.270 nan 0.000 0.532 128 S N 2.750 118.424 115.700 -0.044 0.000 2.578 128 S HA 0.259 4.729 4.470 0.001 0.000 0.231 128 S C 0.050 174.646 174.600 -0.007 0.000 0.994 128 S CA -0.527 57.661 58.200 -0.019 0.000 0.956 128 S CB 0.495 63.693 63.200 -0.004 0.000 0.870 128 S HN 0.374 nan 8.310 nan 0.000 0.494 129 L N 1.323 122.537 121.223 -0.015 0.000 2.422 129 L HA 0.789 5.130 4.340 0.001 0.000 0.264 129 L C -1.497 175.385 176.870 0.020 0.000 0.984 129 L CA -0.147 54.710 54.840 0.029 0.000 0.819 129 L CB 2.220 44.318 42.059 0.065 0.000 1.330 129 L HN 0.103 nan 8.230 nan 0.000 0.410 130 S N 4.189 119.919 115.700 0.051 0.000 2.572 130 S HA 0.834 5.304 4.470 0.001 0.000 0.274 130 S C -1.240 173.389 174.600 0.049 0.000 1.150 130 S CA -0.461 57.722 58.200 -0.028 0.000 0.944 130 S CB 1.266 64.421 63.200 -0.075 0.000 1.071 130 S HN 0.571 nan 8.310 nan 0.000 0.479 131 F N -0.674 119.133 119.950 -0.239 0.000 2.662 131 F HA 0.828 5.355 4.527 0.000 0.000 0.312 131 F C -1.263 174.346 175.800 -0.318 0.000 1.113 131 F CA -1.069 56.728 58.000 -0.338 0.000 0.951 131 F CB 0.758 39.301 39.000 -0.762 0.000 1.344 131 F HN 0.269 nan 8.300 nan 0.000 0.462 132 D N 1.400 121.688 120.400 -0.188 0.000 2.229 132 D HA 0.601 5.242 4.640 0.001 0.000 0.249 132 D C -1.014 175.206 176.300 -0.134 0.000 1.027 132 D CA 0.058 53.933 54.000 -0.209 0.000 0.923 132 D CB 1.960 42.716 40.800 -0.073 0.000 1.174 132 D HN 0.480 nan 8.370 nan 0.000 0.443 133 I N 0.906 121.389 120.570 -0.145 0.000 2.646 133 I HA 0.304 4.475 4.170 0.001 0.000 0.299 133 I C -0.360 175.752 176.117 -0.007 0.000 1.036 133 I CA -0.630 60.646 61.300 -0.040 0.000 1.074 133 I CB 1.875 39.829 38.000 -0.076 0.000 1.258 133 I HN 0.237 nan 8.210 nan 0.000 0.430 134 E N 2.469 122.691 120.200 0.037 0.000 2.266 134 E HA 0.687 5.037 4.350 0.001 0.000 0.268 134 E C -1.433 175.184 176.600 0.027 0.000 0.879 134 E CA -0.478 55.942 56.400 0.033 0.000 0.762 134 E CB 1.919 31.654 29.700 0.057 0.000 1.199 134 E HN 0.594 nan 8.360 nan 0.000 0.422 135 T N 1.212 115.775 114.554 0.014 0.000 2.853 135 T HA 0.279 4.630 4.350 0.001 0.000 0.311 135 T C -0.777 173.934 174.700 0.019 0.000 1.307 135 T CA -0.592 61.507 62.100 -0.001 0.000 1.019 135 T CB 0.821 69.668 68.868 -0.035 0.000 1.264 135 T HN 0.680 nan 8.240 nan 0.000 0.497 136 N N 1.199 119.920 118.700 0.035 0.000 2.200 136 N HA 0.245 4.985 4.740 0.001 0.000 0.224 136 N C -0.314 175.222 175.510 0.043 0.000 1.179 136 N CA -0.729 52.361 53.050 0.068 0.000 0.877 136 N CB 0.734 39.299 38.487 0.131 0.000 1.072 136 N HN 0.233 nan 8.380 nan 0.000 0.519 137 K N 1.172 121.561 120.400 -0.019 0.000 2.159 137 K HA 0.282 4.603 4.320 0.001 0.000 0.266 137 K C 0.313 176.878 176.600 -0.057 0.000 0.975 137 K CA -0.586 55.650 56.287 -0.085 0.000 0.865 137 K CB 2.177 34.615 32.500 -0.103 0.000 1.087 137 K HN 0.023 nan 8.250 nan 0.000 0.446 138 K N 1.124 121.485 120.400 -0.065 0.000 2.062 138 K HA 0.055 4.376 4.320 0.001 0.000 0.205 138 K C 0.451 177.033 176.600 -0.030 0.000 1.051 138 K CA 0.940 57.205 56.287 -0.036 0.000 0.941 138 K CB 0.162 32.642 32.500 -0.033 0.000 0.719 138 K HN 0.356 nan 8.250 nan 0.000 0.440 139 M N 1.787 121.365 119.600 -0.038 0.000 2.043 139 M HA 0.250 4.731 4.480 0.001 0.000 0.322 139 M C -0.889 175.391 176.300 -0.033 0.000 0.962 139 M CA -0.700 54.588 55.300 -0.020 0.000 0.927 139 M CB 1.334 33.933 32.600 -0.001 0.000 1.466 139 M HN -0.182 nan 8.290 nan 0.000 0.412 140 V N 3.995 123.888 119.914 -0.035 0.000 2.815 140 V HA 0.732 4.852 4.120 0.001 0.000 0.314 140 V C 0.032 176.098 176.094 -0.048 0.000 1.064 140 V CA -0.389 61.878 62.300 -0.055 0.000 0.952 140 V CB 2.321 34.103 31.823 -0.069 0.000 1.020 140 V HN 0.968 nan 8.190 nan 0.000 0.439 141 T N 3.476 117.996 114.554 -0.056 0.000 2.907 141 T HA 0.500 4.850 4.350 0.001 0.000 0.298 141 T C 1.242 175.910 174.700 -0.054 0.000 1.017 141 T CA 0.127 62.203 62.100 -0.039 0.000 1.118 141 T CB 1.436 70.287 68.868 -0.028 0.000 0.948 141 T HN 1.282 nan 8.240 nan 0.000 0.531 142 A N 1.396 124.166 122.820 -0.084 0.000 1.978 142 A HA -0.163 4.157 4.320 0.001 0.000 0.220 142 A C 2.385 180.057 177.584 0.147 0.000 1.170 142 A CA 1.902 53.776 52.037 -0.272 0.000 0.636 142 A CB -1.025 17.741 19.000 -0.389 0.000 0.810 142 A HN 1.001 nan 8.150 nan 0.000 0.448 143 Q N -0.395 119.484 119.800 0.130 0.000 2.061 143 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 143 Q C 2.104 178.144 176.000 0.067 0.000 0.984 143 Q CA 2.015 57.741 55.803 -0.129 0.000 0.846 143 Q CB -0.218 28.175 28.738 -0.576 0.000 0.902 143 Q HN 0.816 nan 8.270 nan 0.000 0.421 144 E N -0.061 120.163 120.200 0.039 0.000 2.058 144 E HA -0.215 4.136 4.350 0.001 0.000 0.194 144 E C 2.065 178.726 176.600 0.102 0.000 0.997 144 E CA 1.353 57.712 56.400 -0.068 0.000 0.801 144 E CB -0.133 29.281 29.700 -0.477 0.000 0.746 144 E HN 0.456 nan 8.360 nan 0.000 0.450 145 L N 0.611 121.930 121.223 0.160 0.000 2.056 145 L HA -0.149 4.191 4.340 0.001 0.000 0.207 145 L C 2.513 179.641 176.870 0.430 0.000 1.078 145 L CA 1.341 56.346 54.840 0.276 0.000 0.749 145 L CB -0.527 41.750 42.059 0.362 0.000 0.901 145 L HN 0.201 nan 8.230 nan 0.000 0.433 146 D N -0.415 120.363 120.400 0.629 0.000 2.123 146 D HA -0.283 4.357 4.640 0.001 0.000 0.196 146 D C 2.077 178.704 176.300 0.545 0.000 0.992 146 D CA 1.325 55.750 54.000 0.708 0.000 0.833 146 D CB -0.090 41.324 40.800 1.023 0.000 0.954 146 D HN 0.327 nan 8.370 nan 0.000 0.455 147 Y N 1.383 121.981 120.300 0.496 0.000 2.114 147 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 147 Y C 2.039 178.189 175.900 0.418 0.000 1.143 147 Y CA 1.918 60.337 58.100 0.532 0.000 1.135 147 Y CB -0.202 38.532 38.460 0.456 0.000 0.980 147 Y HN -0.122 nan 8.280 nan 0.000 0.499 148 K N -0.491 120.013 120.400 0.174 0.000 2.103 148 K HA -0.162 4.158 4.320 0.001 0.000 0.207 148 K C 2.024 178.709 176.600 0.142 0.000 1.048 148 K CA 1.697 58.053 56.287 0.115 0.000 0.930 148 K CB -0.501 32.128 32.500 0.216 0.000 0.716 148 K HN 0.259 nan 8.250 nan 0.000 0.444 149 V N 1.489 121.524 119.914 0.202 0.000 2.358 149 V HA -0.219 3.902 4.120 0.001 0.000 0.246 149 V C 2.210 178.400 176.094 0.159 0.000 1.047 149 V CA 1.648 64.120 62.300 0.287 0.000 1.035 149 V CB -0.444 31.531 31.823 0.253 0.000 0.658 149 V HN 0.296 nan 8.190 nan 0.000 0.452 150 R N 0.133 120.623 120.500 -0.016 0.000 2.153 150 R HA -0.104 4.237 4.340 0.001 0.000 0.218 150 R C 2.311 178.533 176.300 -0.129 0.000 1.072 150 R CA 0.981 56.940 56.100 -0.235 0.000 0.990 150 R CB -0.282 29.729 30.300 -0.482 0.000 0.889 150 R HN 0.313 nan 8.270 nan 0.000 0.452 151 K N 0.821 121.126 120.400 -0.159 0.000 2.097 151 K HA -0.178 4.143 4.320 0.001 0.000 0.205 151 K C 1.716 178.282 176.600 -0.057 0.000 1.050 151 K CA 1.386 57.584 56.287 -0.148 0.000 0.938 151 K CB -0.450 31.843 32.500 -0.344 0.000 0.718 151 K HN 0.186 nan 8.250 nan 0.000 0.442 152 Y N 0.519 120.728 120.300 -0.153 0.000 2.130 152 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 152 Y C 1.701 177.404 175.900 -0.330 0.000 1.124 152 Y CA 1.808 59.760 58.100 -0.247 0.000 1.118 152 Y CB -0.113 38.119 38.460 -0.379 0.000 0.994 152 Y HN -0.032 nan 8.280 nan 0.000 0.497 153 L N -0.635 120.534 121.223 -0.090 0.000 2.127 153 L HA -0.256 4.084 4.340 0.001 0.000 0.211 153 L C 2.228 179.005 176.870 -0.156 0.000 1.089 153 L CA 1.754 56.504 54.840 -0.150 0.000 0.757 153 L CB -0.833 41.127 42.059 -0.165 0.000 0.899 153 L HN 0.305 nan 8.230 nan 0.000 0.434 154 T N -1.204 113.271 114.554 -0.132 0.000 2.770 154 T HA -0.135 4.215 4.350 0.001 0.000 0.263 154 T C 1.459 176.143 174.700 -0.027 0.000 1.039 154 T CA 1.227 63.313 62.100 -0.024 0.000 1.142 154 T CB -0.131 68.802 68.868 0.109 0.000 0.868 154 T HN 0.288 nan 8.240 nan 0.000 0.435 155 D N 1.299 121.639 120.400 -0.099 0.000 2.144 155 D HA -0.040 4.600 4.640 0.001 0.000 0.199 155 D C 1.975 178.158 176.300 -0.196 0.000 0.984 155 D CA 0.936 54.859 54.000 -0.128 0.000 0.834 155 D CB -0.199 40.495 40.800 -0.177 0.000 0.955 155 D HN 0.352 nan 8.370 nan 0.000 0.465 156 N N -0.203 118.299 118.700 -0.330 0.000 2.414 156 N HA 0.022 4.762 4.740 0.001 0.000 0.177 156 N C 1.111 176.524 175.510 -0.162 0.000 1.062 156 N CA 0.360 53.219 53.050 -0.319 0.000 0.890 156 N CB 0.612 38.735 38.487 -0.607 0.000 1.070 156 N HN 0.125 nan 8.380 nan 0.000 0.454 157 K N 0.797 121.133 120.400 -0.106 0.000 2.413 157 K HA 0.160 4.480 4.320 0.001 0.000 0.204 157 K C -0.333 176.304 176.600 0.061 0.000 1.041 157 K CA -0.048 56.249 56.287 0.017 0.000 1.082 157 K CB 1.028 33.582 32.500 0.090 0.000 0.871 157 K HN -0.146 nan 8.250 nan 0.000 0.535 158 Q N 0.178 119.984 119.800 0.009 0.000 2.487 158 Q HA -0.180 4.160 4.340 0.001 0.000 0.279 158 Q C 0.811 176.845 176.000 0.057 0.000 1.228 158 Q CA 0.333 56.143 55.803 0.013 0.000 0.873 158 Q CB -2.342 26.368 28.738 -0.046 0.000 1.260 158 Q HN 0.304 nan 8.270 nan 0.000 0.471 159 L N -1.088 120.167 121.223 0.052 0.000 2.043 159 L HA -0.080 4.260 4.340 0.001 0.000 0.212 159 L C 0.226 177.009 176.870 -0.145 0.000 1.075 159 L CA 2.064 56.871 54.840 -0.055 0.000 0.752 159 L CB 0.017 41.776 42.059 -0.501 0.000 0.891 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 Y N -1.549 118.833 120.300 0.137 0.000 2.545 160 Y HA 0.557 5.107 4.550 0.001 0.000 0.348 160 Y C 0.245 176.184 175.900 0.065 0.000 1.002 160 Y CA -0.594 57.601 58.100 0.157 0.000 1.039 160 Y CB 1.756 40.365 38.460 0.249 0.000 1.271 160 Y HN 0.028 nan 8.280 nan 0.000 0.467 161 T N -2.072 112.433 114.554 -0.082 0.000 2.787 161 T HA 0.255 4.605 4.350 0.001 0.000 0.297 161 T C -0.952 173.077 174.700 -1.118 0.000 1.221 161 T CA -1.144 60.548 62.100 -0.681 0.000 1.006 161 T CB 1.567 70.247 68.868 -0.314 0.000 1.328 161 T HN 0.507 nan 8.240 nan 0.000 0.509 162 N N 0.899 118.865 118.700 -1.224 0.000 2.971 162 N HA 0.458 5.198 4.740 0.001 0.000 0.294 162 N C 0.465 175.773 175.510 -0.336 0.000 1.210 162 N CA 1.231 53.842 53.050 -0.732 0.000 1.157 162 N CB -0.760 37.523 38.487 -0.340 0.000 1.450 162 N HN 1.121 nan 8.380 nan 0.000 0.527 163 G N 1.657 110.292 108.800 -0.276 0.000 2.403 163 G HA2 -0.007 3.953 3.960 0.001 0.000 0.223 163 G HA3 -0.007 3.953 3.960 0.001 0.000 0.223 163 G C -3.094 171.754 174.900 -0.087 0.000 1.287 163 G CA -0.702 44.319 45.100 -0.131 0.000 0.982 163 G HN 0.261 nan 8.290 nan 0.000 0.471 164 P HA 0.445 nan 4.420 nan 0.000 0.274 164 P C -0.321 176.962 177.300 -0.027 0.000 1.260 164 P CA 0.225 63.301 63.100 -0.040 0.000 0.793 164 P CB 1.475 33.145 31.700 -0.051 0.000 1.048 165 S N -1.206 114.485 115.700 -0.015 0.000 2.568 165 S HA 0.229 4.700 4.470 0.001 0.000 0.302 165 S C 0.976 175.523 174.600 -0.088 0.000 1.082 165 S CA -0.824 57.389 58.200 0.021 0.000 1.009 165 S CB 1.101 64.421 63.200 0.199 0.000 1.069 165 S HN 0.516 nan 8.310 nan 0.000 0.500 166 K N 1.865 122.145 120.400 -0.200 0.000 2.288 166 K HA -0.007 4.314 4.320 0.001 0.000 0.201 166 K C -0.692 175.647 176.600 -0.434 0.000 1.048 166 K CA 0.936 56.990 56.287 -0.389 0.000 0.956 166 K CB -0.052 32.075 32.500 -0.622 0.000 0.746 166 K HN 0.648 nan 8.250 nan 0.000 0.461 167 Y N 0.595 120.923 120.300 0.047 0.000 2.334 167 Y HA 0.135 4.685 4.550 0.000 0.000 0.328 167 Y C 1.086 176.963 175.900 -0.038 0.000 1.130 167 Y CA -0.913 57.234 58.100 0.079 0.000 1.163 167 Y CB 1.729 40.323 38.460 0.224 0.000 1.207 167 Y HN -0.014 nan 8.280 nan 0.000 0.471 168 E N 1.008 121.282 120.200 0.124 0.000 2.102 168 E HA 0.015 4.365 4.350 0.001 0.000 0.190 168 E C 0.111 176.697 176.600 -0.022 0.000 0.971 168 E CA 1.034 57.411 56.400 -0.037 0.000 0.821 168 E CB 0.272 29.980 29.700 0.015 0.000 0.777 168 E HN 0.723 nan 8.360 nan 0.000 0.460 169 T N -3.151 111.547 114.554 0.240 0.000 2.883 169 T HA 0.824 5.175 4.350 0.001 0.000 0.296 169 T C 0.007 175.028 174.700 0.535 0.000 1.117 169 T CA -0.557 61.797 62.100 0.424 0.000 1.006 169 T CB 1.896 70.917 68.868 0.255 0.000 1.191 169 T HN 0.198 nan 8.240 nan 0.000 0.508 170 G N 0.352 109.441 108.800 0.481 0.000 2.556 170 G HA2 0.580 4.541 3.960 0.001 0.000 0.294 170 G HA3 0.580 4.541 3.960 0.001 0.000 0.294 170 G C -1.922 172.925 174.900 -0.088 0.000 1.516 170 G CA -0.682 44.503 45.100 0.142 0.000 0.824 170 G HN 1.554 nan 8.290 nan 0.000 0.535 171 Y N -0.755 119.155 120.300 -0.649 0.000 2.677 171 Y HA 0.803 5.354 4.550 0.001 0.000 0.334 171 Y C -1.634 173.749 175.900 -0.862 0.000 1.196 171 Y CA -1.693 55.960 58.100 -0.745 0.000 1.059 171 Y CB 1.414 39.763 38.460 -0.185 0.000 1.315 171 Y HN 0.749 nan 8.280 nan 0.000 0.455 172 I N 2.874 123.199 120.570 -0.407 0.000 2.433 172 I HA 0.500 4.671 4.170 0.001 0.000 0.292 172 I C -1.173 174.858 176.117 -0.145 0.000 1.001 172 I CA -0.892 60.192 61.300 -0.359 0.000 1.119 172 I CB 1.295 39.163 38.000 -0.221 0.000 1.289 172 I HN 0.777 nan 8.210 nan 0.000 0.438 173 K N 7.322 127.581 120.400 -0.234 0.000 2.307 173 K HA 0.435 4.755 4.320 0.001 0.000 0.263 173 K C -1.761 174.553 176.600 -0.478 0.000 0.973 173 K CA -0.492 55.710 56.287 -0.141 0.000 0.846 173 K CB 0.944 33.523 32.500 0.132 0.000 1.100 173 K HN 0.453 nan 8.250 nan 0.000 0.438 174 F N 5.129 124.813 119.950 -0.444 0.000 2.410 174 F HA 0.392 4.919 4.527 0.000 0.000 0.349 174 F C 0.297 175.795 175.800 -0.503 0.000 1.117 174 F CA -0.745 56.915 58.000 -0.567 0.000 1.104 174 F CB 1.108 39.523 39.000 -0.975 0.000 1.122 174 F HN 0.295 nan 8.300 nan 0.000 0.483 175 I N 5.952 126.453 120.570 -0.116 0.000 2.557 175 I HA 0.232 4.402 4.170 0.001 0.000 0.277 175 I C -2.281 173.812 176.117 -0.040 0.000 1.106 175 I CA -2.043 59.206 61.300 -0.085 0.000 1.180 175 I CB 0.357 38.319 38.000 -0.063 0.000 1.392 175 I HN 0.275 nan 8.210 nan 0.000 0.506 176 P HA 0.020 nan 4.420 nan 0.000 0.271 176 P C 0.578 177.886 177.300 0.014 0.000 1.233 176 P CA -0.290 62.819 63.100 0.014 0.000 0.789 176 P CB 1.510 33.246 31.700 0.060 0.000 0.951 177 K N 1.628 122.038 120.400 0.016 0.000 1.970 177 K HA -0.127 4.194 4.320 0.001 0.000 0.225 177 K C 0.768 177.377 176.600 0.014 0.000 1.045 177 K CA 1.718 58.012 56.287 0.011 0.000 1.002 177 K CB -0.645 31.862 32.500 0.011 0.000 0.743 177 K HN 0.473 nan 8.250 nan 0.000 0.445 178 N N 1.508 120.220 118.700 0.020 0.000 2.761 178 N HA 0.120 4.860 4.740 0.001 0.000 0.317 178 N C -0.923 174.606 175.510 0.031 0.000 1.546 178 N CA 0.061 53.124 53.050 0.020 0.000 1.015 178 N CB 1.025 39.521 38.487 0.016 0.000 1.343 178 N HN 0.190 nan 8.380 nan 0.000 0.504 179 K N 0.096 120.521 120.400 0.041 0.000 2.512 179 K HA 0.245 4.565 4.320 0.001 0.000 0.263 179 K C -0.499 176.146 176.600 0.074 0.000 0.966 179 K CA -0.744 55.580 56.287 0.061 0.000 0.851 179 K CB 2.317 34.866 32.500 0.081 0.000 1.395 179 K HN 0.052 nan 8.250 nan 0.000 0.440 180 E N 1.679 121.934 120.200 0.092 0.000 2.414 180 E HA 0.019 4.369 4.350 0.001 0.000 0.263 180 E C -0.380 176.317 176.600 0.162 0.000 1.000 180 E CA -0.142 56.322 56.400 0.106 0.000 0.914 180 E CB 0.670 30.431 29.700 0.102 0.000 0.948 180 E HN 0.553 nan 8.360 nan 0.000 0.444 181 S N 3.444 119.207 115.700 0.105 0.000 2.645 181 S HA 0.553 5.023 4.470 0.001 0.000 0.266 181 S C -0.264 174.433 174.600 0.163 0.000 1.258 181 S CA -0.637 57.582 58.200 0.030 0.000 0.990 181 S CB 0.472 63.662 63.200 -0.016 0.000 0.967 181 S HN 0.483 nan 8.310 nan 0.000 0.556 182 F N -2.681 117.330 119.950 0.103 0.000 2.745 182 F HA 0.880 5.408 4.527 0.002 0.000 0.316 182 F C -1.361 174.490 175.800 0.085 0.000 1.155 182 F CA -1.499 56.520 58.000 0.031 0.000 0.937 182 F CB 0.874 39.813 39.000 -0.101 0.000 1.361 182 F HN 0.861 nan 8.300 nan 0.000 0.472 183 W N -0.402 120.940 121.300 0.071 0.000 3.074 183 W HA 0.741 5.402 4.660 0.002 0.000 0.332 183 W C -2.808 173.694 176.519 -0.029 0.000 1.253 183 W CA -2.098 55.186 57.345 -0.102 0.000 1.180 183 W CB 0.905 30.311 29.460 -0.090 0.000 1.445 183 W HN 0.636 nan 8.180 nan 0.000 0.573 184 F N 1.556 121.765 119.950 0.431 0.000 2.529 184 F HA 0.165 4.692 4.527 0.000 0.000 0.320 184 F C 0.475 176.513 175.800 0.397 0.000 1.118 184 F CA -0.966 57.190 58.000 0.260 0.000 0.915 184 F CB 1.869 41.050 39.000 0.301 0.000 1.161 184 F HN 0.093 nan 8.300 nan 0.000 0.445 185 D N 3.268 124.008 120.400 0.567 0.000 2.383 185 D HA 0.064 4.704 4.640 0.001 0.000 0.252 185 D C 0.782 177.409 176.300 0.546 0.000 1.166 185 D CA 0.317 54.637 54.000 0.532 0.000 0.879 185 D CB 0.672 41.742 40.800 0.450 0.000 1.164 185 D HN 0.530 nan 8.370 nan 0.000 0.462 186 F N 2.381 122.453 119.950 0.204 0.000 2.365 186 F HA -0.088 4.439 4.527 0.000 0.000 0.300 186 F C 0.774 176.383 175.800 -0.318 0.000 1.090 186 F CA 0.353 58.272 58.000 -0.136 0.000 1.408 186 F CB 0.246 38.912 39.000 -0.558 0.000 1.060 186 F HN 0.244 nan 8.300 nan 0.000 0.534 187 F N -0.106 120.175 119.950 0.551 0.000 2.538 187 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 187 F C -2.109 173.894 175.800 0.339 0.000 1.066 187 F CA -2.638 55.558 58.000 0.325 0.000 0.946 187 F CB 1.064 40.234 39.000 0.283 0.000 1.199 187 F HN -0.380 nan 8.300 nan 0.000 0.473 188 P HA 0.246 nan 4.420 nan 0.000 0.301 188 P C -1.251 175.826 177.300 -0.371 0.000 1.309 188 P CA -0.561 62.500 63.100 -0.065 0.000 0.782 188 P CB 1.079 32.392 31.700 -0.644 0.000 1.282 189 E N -0.042 119.938 120.200 -0.367 0.000 2.374 189 E HA 0.096 4.447 4.350 0.001 0.000 0.260 189 E C -1.699 174.887 176.600 -0.024 0.000 1.101 189 E CA -1.459 54.742 56.400 -0.331 0.000 0.907 189 E CB -0.473 29.155 29.700 -0.119 0.000 1.014 189 E HN 0.293 nan 8.360 nan 0.000 0.427 190 P HA -0.204 nan 4.420 nan 0.000 0.218 190 P C -0.356 177.058 177.300 0.191 0.000 1.152 190 P CA 1.526 64.682 63.100 0.095 0.000 0.857 190 P CB 0.238 31.976 31.700 0.063 0.000 0.787 191 E N -0.344 119.963 120.200 0.179 0.000 2.155 191 E HA 0.444 4.795 4.350 0.001 0.000 0.264 191 E C -0.247 176.499 176.600 0.244 0.000 0.886 191 E CA -0.563 55.935 56.400 0.163 0.000 0.752 191 E CB 1.152 30.901 29.700 0.081 0.000 1.133 191 E HN 0.182 nan 8.360 nan 0.000 0.414 192 F N -0.926 119.045 119.950 0.034 0.000 2.789 192 F HA 0.730 5.257 4.527 -0.000 0.000 0.319 192 F C -0.888 174.945 175.800 0.055 0.000 1.168 192 F CA -0.979 57.048 58.000 0.046 0.000 0.934 192 F CB 1.589 40.628 39.000 0.065 0.000 1.375 192 F HN 0.165 nan 8.300 nan 0.000 0.480 193 T N -2.060 112.446 114.554 -0.080 0.000 2.896 193 T HA 0.339 4.690 4.350 0.001 0.000 0.297 193 T C -0.026 174.765 174.700 0.152 0.000 1.108 193 T CA -0.638 61.372 62.100 -0.150 0.000 1.004 193 T CB 2.063 70.888 68.868 -0.073 0.000 1.159 193 T HN 0.842 nan 8.240 nan 0.000 0.499 194 Q N 0.917 120.781 119.800 0.107 0.000 2.096 194 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 194 Q C 2.540 178.506 176.000 -0.056 0.000 0.982 194 Q CA 1.974 57.880 55.803 0.172 0.000 0.850 194 Q CB -0.340 28.499 28.738 0.168 0.000 0.901 194 Q HN 0.917 nan 8.270 nan 0.000 0.422 195 S N 1.026 116.470 115.700 -0.426 0.000 2.370 195 S HA -0.236 4.235 4.470 0.001 0.000 0.226 195 S C 1.940 176.430 174.600 -0.183 0.000 1.033 195 S CA 1.450 59.236 58.200 -0.691 0.000 1.011 195 S CB -0.248 62.488 63.200 -0.773 0.000 0.852 195 S HN 0.290 nan 8.310 nan 0.000 0.457 196 K N -0.289 120.065 120.400 -0.076 0.000 2.097 196 K HA -0.141 4.179 4.320 0.001 0.000 0.205 196 K C 2.166 178.727 176.600 -0.064 0.000 1.050 196 K CA 1.249 57.513 56.287 -0.038 0.000 0.938 196 K CB -0.393 32.130 32.500 0.039 0.000 0.718 196 K HN 0.519 nan 8.250 nan 0.000 0.442 197 Y N 1.468 121.746 120.300 -0.038 0.000 2.163 197 Y HA -0.108 4.442 4.550 0.001 0.000 0.288 197 Y C 1.537 177.302 175.900 -0.225 0.000 1.136 197 Y CA 1.434 59.499 58.100 -0.058 0.000 1.147 197 Y CB -0.152 38.345 38.460 0.062 0.000 0.987 197 Y HN -0.023 nan 8.280 nan 0.000 0.509 198 L N 0.774 121.889 121.223 -0.180 0.000 2.721 198 L HA -0.194 4.147 4.340 0.001 0.000 0.241 198 L C 1.794 178.186 176.870 -0.796 0.000 1.168 198 L CA 0.383 55.025 54.840 -0.329 0.000 0.866 198 L CB -0.516 41.627 42.059 0.141 0.000 0.996 198 L HN 0.430 nan 8.230 nan 0.000 0.451 199 M N -0.191 118.856 119.600 -0.921 0.000 2.630 199 M HA -0.082 4.399 4.480 0.001 0.000 0.254 199 M C 2.134 178.023 176.300 -0.684 0.000 1.092 199 M CA 1.187 55.891 55.300 -0.993 0.000 1.087 199 M CB -0.435 31.778 32.600 -0.645 0.000 1.453 199 M HN 0.415 nan 8.290 nan 0.000 0.509 200 I N -2.995 117.070 120.570 -0.841 0.000 2.756 200 I HA -0.213 3.957 4.170 0.001 0.000 0.262 200 I C 1.125 176.824 176.117 -0.697 0.000 1.225 200 I CA 1.321 62.084 61.300 -0.895 0.000 1.472 200 I CB -0.760 36.369 38.000 -1.452 0.000 1.094 200 I HN 0.106 nan 8.210 nan 0.000 0.454 201 Y N 1.144 121.234 120.300 -0.350 0.000 2.458 201 Y HA 0.243 4.793 4.550 0.001 0.000 0.256 201 Y C 2.271 178.164 175.900 -0.012 0.000 1.159 201 Y CA -0.594 57.431 58.100 -0.124 0.000 1.261 201 Y CB -0.506 37.951 38.460 -0.005 0.000 1.119 201 Y HN 0.132 nan 8.280 nan 0.000 0.524 202 K N 1.083 121.515 120.400 0.053 0.000 2.097 202 K HA -0.174 4.146 4.320 0.001 0.000 0.206 202 K C 1.037 177.707 176.600 0.117 0.000 1.049 202 K CA 1.835 58.220 56.287 0.163 0.000 0.933 202 K CB -0.089 32.477 32.500 0.110 0.000 0.717 202 K HN 0.388 nan 8.250 nan 0.000 0.442 203 D N -0.045 120.381 120.400 0.043 0.000 2.392 203 D HA -0.170 4.471 4.640 0.001 0.000 0.228 203 D C 0.202 176.529 176.300 0.044 0.000 1.003 203 D CA 0.420 54.436 54.000 0.026 0.000 0.917 203 D CB -0.751 40.025 40.800 -0.040 0.000 0.890 203 D HN 0.192 nan 8.370 nan 0.000 0.532 204 N N -0.010 118.733 118.700 0.071 0.000 2.696 204 N HA -0.268 4.472 4.740 0.001 0.000 0.249 204 N C -0.922 174.611 175.510 0.039 0.000 1.090 204 N CA 0.890 53.975 53.050 0.058 0.000 0.716 204 N CB -1.135 37.386 38.487 0.056 0.000 1.020 204 N HN 0.447 nan 8.380 nan 0.000 0.548 205 E N -0.053 120.155 120.200 0.013 0.000 2.493 205 E HA 0.082 4.432 4.350 0.001 0.000 0.255 205 E C -0.395 176.208 176.600 0.004 0.000 0.999 205 E CA 0.652 57.032 56.400 -0.034 0.000 0.934 205 E CB 0.352 29.946 29.700 -0.178 0.000 0.940 205 E HN 0.249 nan 8.360 nan 0.000 0.473 206 T N 4.389 118.954 114.554 0.019 0.000 2.940 206 T HA 0.637 4.987 4.350 0.001 0.000 0.288 206 T C -0.330 174.387 174.700 0.028 0.000 1.033 206 T CA -0.715 61.396 62.100 0.019 0.000 1.033 206 T CB 0.668 69.558 68.868 0.036 0.000 1.079 206 T HN 0.354 nan 8.240 nan 0.000 0.496 207 L N 1.053 122.280 121.223 0.008 0.000 2.371 207 L HA 0.480 4.820 4.340 0.001 0.000 0.262 207 L C -0.416 176.460 176.870 0.009 0.000 1.006 207 L CA -1.142 53.708 54.840 0.015 0.000 0.818 207 L CB 1.954 44.008 42.059 -0.009 0.000 1.354 207 L HN 0.542 nan 8.230 nan 0.000 0.415 208 D N 0.568 120.977 120.400 0.015 0.000 2.336 208 D HA 0.046 4.686 4.640 0.001 0.000 0.249 208 D C 1.118 177.420 176.300 0.004 0.000 1.213 208 D CA 0.081 54.086 54.000 0.008 0.000 0.870 208 D CB 1.467 42.273 40.800 0.010 0.000 1.076 208 D HN 0.624 nan 8.370 nan 0.000 0.483 209 S N 3.446 119.145 115.700 -0.003 0.000 2.419 209 S HA -0.252 4.218 4.470 0.001 0.000 0.235 209 S C 1.558 176.156 174.600 -0.004 0.000 1.019 209 S CA 0.962 59.160 58.200 -0.004 0.000 0.982 209 S CB -0.082 63.111 63.200 -0.012 0.000 0.789 209 S HN 0.525 nan 8.310 nan 0.000 0.490 210 N N 2.073 120.771 118.700 -0.004 0.000 2.333 210 N HA -0.051 4.690 4.740 0.001 0.000 0.178 210 N C 0.968 176.475 175.510 -0.007 0.000 1.018 210 N CA 1.513 54.560 53.050 -0.006 0.000 0.882 210 N CB -0.111 38.374 38.487 -0.004 0.000 0.984 210 N HN 0.640 nan 8.380 nan 0.000 0.434 211 T N -2.478 112.075 114.554 -0.002 0.000 3.448 211 T HA 0.511 4.861 4.350 0.001 0.000 0.271 211 T C -0.585 174.116 174.700 0.000 0.000 1.002 211 T CA -0.709 61.389 62.100 -0.003 0.000 0.995 211 T CB -0.251 68.617 68.868 0.001 0.000 1.153 211 T HN -0.116 nan 8.240 nan 0.000 0.510 212 S N 1.059 116.759 115.700 0.001 0.000 2.536 212 S HA 0.584 5.055 4.470 0.001 0.000 0.287 212 S C -0.828 173.770 174.600 -0.003 0.000 1.101 212 S CA -0.886 57.320 58.200 0.010 0.000 0.950 212 S CB 2.253 65.474 63.200 0.035 0.000 1.056 212 S HN 0.578 nan 8.310 nan 0.000 0.481 213 Q N 1.161 120.952 119.800 -0.016 0.000 2.297 213 Q HA 0.703 5.044 4.340 0.001 0.000 0.268 213 Q C -1.083 174.863 176.000 -0.090 0.000 1.045 213 Q CA -0.705 55.063 55.803 -0.059 0.000 0.861 213 Q CB 2.060 30.755 28.738 -0.072 0.000 1.344 213 Q HN 0.561 nan 8.270 nan 0.000 0.452 214 I N 1.024 121.491 120.570 -0.171 0.000 2.512 214 I HA 0.348 4.518 4.170 0.001 0.000 0.287 214 I C -0.813 175.105 176.117 -0.332 0.000 1.069 214 I CA -0.492 60.631 61.300 -0.295 0.000 1.056 214 I CB 1.990 39.810 38.000 -0.299 0.000 1.229 214 I HN 0.480 nan 8.210 nan 0.000 0.429 215 E N 5.114 125.094 120.200 -0.366 0.000 2.238 215 E HA 0.654 5.005 4.350 0.001 0.000 0.267 215 E C -1.369 174.890 176.600 -0.568 0.000 0.887 215 E CA -0.853 55.285 56.400 -0.438 0.000 0.769 215 E CB 3.574 33.082 29.700 -0.320 0.000 1.187 215 E HN 0.207 nan 8.360 nan 0.000 0.416 216 V N 3.159 122.645 119.914 -0.714 0.000 2.540 216 V HA 0.331 4.451 4.120 0.001 0.000 0.302 216 V C -1.418 174.073 176.094 -1.006 0.000 1.035 216 V CA -0.742 61.142 62.300 -0.692 0.000 0.873 216 V CB 0.964 32.588 31.823 -0.330 0.000 0.992 216 V HN 0.581 nan 8.190 nan 0.000 0.428 217 Y N 5.294 125.121 120.300 -0.789 0.000 2.328 217 Y HA 0.700 5.251 4.550 0.001 0.000 0.333 217 Y C -0.107 175.452 175.900 -0.570 0.000 0.958 217 Y CA -0.526 57.129 58.100 -0.742 0.000 1.167 217 Y CB 1.468 39.264 38.460 -1.108 0.000 1.151 217 Y HN 0.395 nan 8.280 nan 0.000 0.470 218 L N 3.019 124.094 121.223 -0.248 0.000 2.341 218 L HA 0.818 5.159 4.340 0.001 0.000 0.267 218 L C -0.340 176.512 176.870 -0.030 0.000 1.009 218 L CA -0.953 53.774 54.840 -0.188 0.000 0.819 218 L CB 2.656 44.431 42.059 -0.474 0.000 1.323 218 L HN 0.618 nan 8.230 nan 0.000 0.425 219 T N -2.554 112.061 114.554 0.101 0.000 2.921 219 T HA 0.474 4.825 4.350 0.001 0.000 0.297 219 T C -0.160 174.697 174.700 0.262 0.000 1.013 219 T CA -0.746 61.441 62.100 0.146 0.000 0.990 219 T CB 1.531 70.463 68.868 0.107 0.000 1.023 219 T HN 0.656 nan 8.240 nan 0.000 0.447 220 T N 1.112 115.805 114.554 0.232 0.000 2.813 220 T HA 0.454 4.805 4.350 0.001 0.000 0.297 220 T C 0.195 174.939 174.700 0.074 0.000 1.036 220 T CA -0.681 61.524 62.100 0.175 0.000 1.044 220 T CB 0.821 69.744 68.868 0.092 0.000 0.993 220 T HN 0.823 nan 8.240 nan 0.000 0.535 221 K N 0.000 120.402 120.400 0.003 0.000 2.780 221 K HA 0.000 4.320 4.320 0.001 0.000 0.191 221 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 221 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543