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 1l0y_1_B 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 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 0.000 176.145 176.000 0.241 0.000 1.003 1 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 Q N 2.232 122.170 119.800 0.230 0.000 2.304 2 Q HA 0.273 4.613 4.340 -0.000 0.000 0.260 2 Q C 0.095 176.263 176.000 0.279 0.000 0.965 2 Q CA -0.069 55.850 55.803 0.194 0.000 0.898 2 Q CB 0.263 nan 28.738 nan 0.000 1.196 2 Q HN 0.452 nan 8.270 nan 0.000 0.402 3 D N 3.305 123.771 120.400 0.110 0.000 2.567 3 D HA -0.012 4.628 4.640 -0.000 0.000 0.228 3 D C -1.812 174.265 176.300 -0.372 0.000 1.185 3 D CA 0.123 54.013 54.000 -0.183 0.000 0.874 3 D CB 0.638 41.329 40.800 -0.182 0.000 1.219 3 D HN 0.582 nan 8.370 nan 0.000 0.494 4 P HA 0.233 nan 4.420 nan 0.000 0.278 4 P C -0.816 176.180 177.300 -0.506 0.000 1.258 4 P CA -0.277 62.298 63.100 -0.874 0.000 0.811 4 P CB 0.641 31.281 31.700 -1.767 0.000 1.063 5 D N 0.306 120.515 120.400 -0.317 0.000 2.252 5 D HA 0.350 4.990 4.640 -0.000 0.000 0.245 5 D C -1.957 174.245 176.300 -0.164 0.000 1.009 5 D CA -1.833 52.051 54.000 -0.192 0.000 0.870 5 D CB 0.600 41.336 40.800 -0.106 0.000 1.251 5 D HN 0.153 nan 8.370 nan 0.000 0.460 6 P HA -0.230 nan 4.420 nan 0.000 0.218 6 P C 1.856 179.137 177.300 -0.031 0.000 1.154 6 P CA 2.676 65.738 63.100 -0.062 0.000 0.872 6 P CB 0.178 31.855 31.700 -0.039 0.000 0.790 7 S N -2.584 113.103 115.700 -0.023 0.000 2.515 7 S HA -0.086 4.383 4.470 -0.000 0.000 0.231 7 S C 2.018 176.635 174.600 0.029 0.000 0.987 7 S CA 1.126 59.332 58.200 0.010 0.000 0.936 7 S CB -1.263 61.943 63.200 0.010 0.000 0.766 7 S HN 0.272 nan 8.310 nan 0.000 0.528 8 Q N 0.458 120.253 119.800 -0.010 0.000 2.319 8 Q HA 0.573 4.912 4.340 -0.000 0.000 0.202 8 Q C 0.620 176.624 176.000 0.006 0.000 0.896 8 Q CA 0.150 55.963 55.803 0.017 0.000 0.942 8 Q CB -0.440 28.285 28.738 -0.021 0.000 1.083 8 Q HN 0.736 nan 8.270 nan 0.000 0.510 9 L N 1.496 122.714 121.223 -0.010 0.000 2.309 9 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 9 L C -0.257 176.729 176.870 0.194 0.000 1.036 9 L CA -1.210 53.638 54.840 0.014 0.000 0.806 9 L CB 1.648 43.711 42.059 0.005 0.000 1.220 9 L HN 0.493 nan 8.230 nan 0.000 0.429 10 H N 2.743 121.944 119.070 0.217 0.000 2.764 10 H HA 0.224 4.780 4.556 -0.000 0.000 0.341 10 H C -0.391 175.046 175.328 0.181 0.000 1.072 10 H CA -0.596 55.575 56.048 0.205 0.000 1.444 10 H CB 0.762 30.682 29.762 0.263 0.000 1.458 10 H HN 0.395 nan 8.280 nan 0.000 0.572 11 R N 1.214 121.830 120.500 0.193 0.000 2.312 11 R HA 0.053 4.393 4.340 -0.000 0.000 0.311 11 R C 1.091 177.320 176.300 -0.117 0.000 1.004 11 R CA -0.193 55.919 56.100 0.020 0.000 0.902 11 R CB 1.260 31.568 30.300 0.014 0.000 1.073 11 R HN 0.756 nan 8.270 nan 0.000 0.457 12 S N 0.862 116.289 115.700 -0.454 0.000 2.402 12 S HA -0.182 4.287 4.470 -0.000 0.000 0.229 12 S C 1.794 176.261 174.600 -0.222 0.000 1.021 12 S CA 1.350 59.209 58.200 -0.568 0.000 0.974 12 S CB -0.191 62.296 63.200 -1.188 0.000 0.800 12 S HN 0.674 nan 8.310 nan 0.000 0.484 13 S N 1.407 117.009 115.700 -0.165 0.000 2.469 13 S HA 0.077 4.547 4.470 -0.000 0.000 0.238 13 S C 1.400 175.979 174.600 -0.036 0.000 0.998 13 S CA 0.620 58.773 58.200 -0.079 0.000 0.957 13 S CB -0.556 62.608 63.200 -0.060 0.000 0.764 13 S HN 0.380 nan 8.310 nan 0.000 0.514 14 L N 1.192 122.398 121.223 -0.027 0.000 2.567 14 L HA 0.357 4.697 4.340 -0.000 0.000 0.225 14 L C 0.225 177.115 176.870 0.033 0.000 1.119 14 L CA 0.222 55.066 54.840 0.007 0.000 0.871 14 L CB -0.097 41.971 42.059 0.014 0.000 1.036 14 L HN 0.163 nan 8.230 nan 0.000 0.459 15 V N 0.301 120.238 119.914 0.038 0.000 2.389 15 V HA 0.074 4.194 4.120 -0.000 0.000 0.264 15 V C 1.551 177.714 176.094 0.116 0.000 1.049 15 V CA -0.280 62.084 62.300 0.106 0.000 0.932 15 V CB 1.071 32.958 31.823 0.106 0.000 1.011 15 V HN 0.279 nan 8.190 nan 0.000 0.475 16 K N 4.102 124.577 120.400 0.126 0.000 2.002 16 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 16 K C 0.779 177.437 176.600 0.096 0.000 1.048 16 K CA 1.350 57.689 56.287 0.086 0.000 0.930 16 K CB 0.153 32.689 32.500 0.061 0.000 0.714 16 K HN 0.634 nan 8.250 nan 0.000 0.438 17 N N 1.845 120.632 118.700 0.145 0.000 2.839 17 N HA 0.015 4.755 4.740 -0.000 0.000 0.314 17 N C 0.422 176.082 175.510 0.250 0.000 1.449 17 N CA -0.011 53.114 53.050 0.125 0.000 1.050 17 N CB 0.941 39.436 38.487 0.013 0.000 1.364 17 N HN 0.109 nan 8.380 nan 0.000 0.512 18 L N 1.565 122.919 121.223 0.218 0.000 2.447 18 L HA -0.172 4.168 4.340 -0.000 0.000 0.225 18 L C 2.520 179.444 176.870 0.090 0.000 1.148 18 L CA 1.512 56.467 54.840 0.191 0.000 0.808 18 L CB -0.115 42.019 42.059 0.126 0.000 0.928 18 L HN 0.326 nan 8.230 nan 0.000 0.448 19 Q N -1.434 118.374 119.800 0.014 0.000 2.291 19 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 19 Q C 1.267 177.103 176.000 -0.274 0.000 0.970 19 Q CA 1.470 57.152 55.803 -0.202 0.000 0.876 19 Q CB -0.874 27.709 28.738 -0.259 0.000 0.935 19 Q HN 0.519 nan 8.270 nan 0.000 0.455 20 N N 0.606 119.355 118.700 0.082 0.000 2.520 20 N HA -0.016 4.724 4.740 -0.000 0.000 0.185 20 N C 1.476 177.108 175.510 0.203 0.000 1.068 20 N CA 0.609 53.812 53.050 0.256 0.000 0.911 20 N CB 0.094 38.730 38.487 0.248 0.000 0.961 20 N HN 0.284 nan 8.380 nan 0.000 0.446 21 I N -0.429 120.165 120.570 0.040 0.000 2.494 21 I HA -0.139 4.031 4.170 -0.000 0.000 0.250 21 I C 2.086 178.049 176.117 -0.257 0.000 1.112 21 I CA 0.426 61.603 61.300 -0.204 0.000 1.438 21 I CB -1.241 36.441 38.000 -0.530 0.000 1.111 21 I HN 0.057 nan 8.210 nan 0.000 0.431 22 Y N 1.972 122.042 120.300 -0.384 0.000 2.151 22 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 22 Y C 2.414 178.289 175.900 -0.042 0.000 1.166 22 Y CA 1.609 59.569 58.100 -0.234 0.000 1.163 22 Y CB -0.928 37.363 38.460 -0.282 0.000 0.974 22 Y HN 0.033 nan 8.280 nan 0.000 0.511 23 F N -0.236 119.623 119.950 -0.152 0.000 2.171 23 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 23 F C 2.240 177.941 175.800 -0.165 0.000 1.090 23 F CA 0.936 58.803 58.000 -0.222 0.000 1.293 23 F CB -0.393 38.600 39.000 -0.011 0.000 1.013 23 F HN 0.071 nan 8.300 nan 0.000 0.486 24 L N -1.400 119.842 121.223 0.032 0.000 2.046 24 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 24 L C 1.724 178.485 176.870 -0.181 0.000 1.077 24 L CA 1.537 56.300 54.840 -0.127 0.000 0.747 24 L CB -0.701 41.183 42.059 -0.291 0.000 0.896 24 L HN 0.189 nan 8.230 nan 0.000 0.432 25 Y N -1.753 118.642 120.300 0.159 0.000 2.462 25 Y HA 0.026 4.576 4.550 -0.000 0.000 0.261 25 Y C 2.470 178.464 175.900 0.157 0.000 1.146 25 Y CA -0.056 58.206 58.100 0.270 0.000 1.283 25 Y CB 0.299 38.909 38.460 0.250 0.000 1.090 25 Y HN 0.073 nan 8.280 nan 0.000 0.526 26 E N 0.933 121.178 120.200 0.075 0.000 2.166 26 E HA 0.072 4.422 4.350 -0.000 0.000 0.192 26 E C 1.115 177.751 176.600 0.059 0.000 0.967 26 E CA 0.355 56.733 56.400 -0.037 0.000 0.840 26 E CB -0.025 29.372 29.700 -0.506 0.000 0.795 26 E HN 0.325 nan 8.360 nan 0.000 0.470 27 G N 1.060 109.896 108.800 0.061 0.000 2.572 27 G HA2 0.109 4.069 3.960 -0.000 0.000 0.261 27 G HA3 0.109 4.069 3.960 -0.000 0.000 0.261 27 G C -0.279 174.700 174.900 0.132 0.000 1.197 27 G CA -0.513 44.635 45.100 0.080 0.000 0.870 27 G HN 0.037 nan 8.290 nan 0.000 0.548 28 D N 1.142 121.580 120.400 0.064 0.000 2.443 28 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 28 D C -1.599 174.583 176.300 -0.196 0.000 1.136 28 D CA -0.054 53.947 54.000 0.001 0.000 0.879 28 D CB 1.384 42.173 40.800 -0.019 0.000 1.195 28 D HN 0.160 nan 8.370 nan 0.000 0.443 29 P HA 0.123 nan 4.420 nan 0.000 0.281 29 P C -0.620 176.361 177.300 -0.531 0.000 1.281 29 P CA -0.620 62.046 63.100 -0.723 0.000 0.811 29 P CB 1.083 32.001 31.700 -1.304 0.000 1.154 30 V N 0.908 120.502 119.914 -0.534 0.000 2.364 30 V HA 0.436 4.555 4.120 -0.000 0.000 0.272 30 V C -0.345 175.374 176.094 -0.626 0.000 1.036 30 V CA 0.091 62.119 62.300 -0.453 0.000 0.880 30 V CB 0.152 31.758 31.823 -0.361 0.000 0.991 30 V HN 0.845 nan 8.190 nan 0.000 0.460 31 T N 3.558 117.705 114.554 -0.678 0.000 2.848 31 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 31 T C -0.898 173.414 174.700 -0.647 0.000 0.995 31 T CA -0.625 61.132 62.100 -0.572 0.000 0.970 31 T CB 1.393 70.027 68.868 -0.390 0.000 0.976 31 T HN 0.763 nan 8.240 nan 0.000 0.441 32 H N 1.721 120.739 119.070 -0.086 0.000 2.856 32 H HA 0.451 5.006 4.556 -0.000 0.000 0.355 32 H C -0.738 174.565 175.328 -0.041 0.000 1.079 32 H CA -0.661 55.348 56.048 -0.065 0.000 1.240 32 H CB 2.090 31.793 29.762 -0.098 0.000 1.701 32 H HN 0.675 nan 8.280 nan 0.000 0.527 33 E N 2.185 122.438 120.200 0.088 0.000 2.191 33 E HA 0.054 4.404 4.350 -0.000 0.000 0.278 33 E C 0.257 176.776 176.600 -0.136 0.000 0.972 33 E CA -0.655 55.739 56.400 -0.010 0.000 0.804 33 E CB 1.635 31.319 29.700 -0.025 0.000 1.110 33 E HN 0.561 nan 8.360 nan 0.000 0.394 34 N N 1.768 120.280 118.700 -0.313 0.000 2.650 34 N HA -0.203 4.536 4.740 -0.000 0.000 0.300 34 N C -1.077 174.393 175.510 -0.067 0.000 1.197 34 N CA 0.731 53.595 53.050 -0.311 0.000 0.746 34 N CB -0.614 37.509 38.487 -0.606 0.000 0.976 34 N HN 0.318 nan 8.380 nan 0.000 0.558 35 V N -0.179 119.764 119.914 0.048 0.000 3.159 35 V HA 0.841 4.961 4.120 -0.000 0.000 0.308 35 V C -0.414 175.828 176.094 0.248 0.000 1.190 35 V CA -1.015 61.358 62.300 0.122 0.000 1.037 35 V CB 2.165 34.066 31.823 0.129 0.000 1.060 35 V HN 0.540 nan 8.190 nan 0.000 0.437 36 K N 0.218 120.729 120.400 0.185 0.000 2.469 36 K HA 0.703 5.022 4.320 -0.000 0.000 0.254 36 K C -0.245 176.183 176.600 -0.286 0.000 0.939 36 K CA -0.221 56.113 56.287 0.078 0.000 0.812 36 K CB 2.025 34.548 32.500 0.040 0.000 1.301 36 K HN 1.038 nan 8.250 nan 0.000 0.433 37 S N 1.058 116.407 115.700 -0.585 0.000 2.593 37 S HA -0.059 4.411 4.470 -0.000 0.000 0.303 37 S C 0.544 174.896 174.600 -0.413 0.000 1.267 37 S CA -0.052 57.674 58.200 -0.791 0.000 1.047 37 S CB 0.325 63.275 63.200 -0.416 0.000 0.777 37 S HN 0.497 nan 8.310 nan 0.000 0.498 38 V N 3.074 122.764 119.914 -0.374 0.000 3.371 38 V HA 0.315 4.435 4.120 -0.000 0.000 0.246 38 V C 0.432 176.440 176.094 -0.144 0.000 1.303 38 V CA 0.868 63.050 62.300 -0.197 0.000 1.156 38 V CB 0.588 32.321 31.823 -0.150 0.000 0.929 38 V HN 0.969 nan 8.190 nan 0.000 0.459 39 D N -1.446 118.860 120.400 -0.158 0.000 2.825 39 D HA 0.469 5.109 4.640 -0.000 0.000 0.327 39 D C -1.211 175.029 176.300 -0.099 0.000 1.277 39 D CA -0.355 53.584 54.000 -0.103 0.000 0.950 39 D CB 1.911 42.665 40.800 -0.076 0.000 1.438 39 D HN 0.039 nan 8.370 nan 0.000 0.526 40 Q N 0.428 120.187 119.800 -0.068 0.000 2.403 40 Q HA 0.343 4.683 4.340 -0.000 0.000 0.267 40 Q C -1.326 174.647 176.000 -0.045 0.000 0.991 40 Q CA -0.549 55.219 55.803 -0.058 0.000 0.906 40 Q CB 1.838 30.549 28.738 -0.045 0.000 1.422 40 Q HN 0.431 nan 8.270 nan 0.000 0.400 41 L N 3.677 124.869 121.223 -0.051 0.000 2.416 41 L HA 0.483 4.823 4.340 -0.000 0.000 0.188 41 L C -0.487 176.371 176.870 -0.020 0.000 1.145 41 L CA 0.957 55.775 54.840 -0.038 0.000 0.826 41 L CB 0.348 42.378 42.059 -0.049 0.000 1.064 41 L HN 0.639 nan 8.230 nan 0.000 0.490 42 L N -0.606 120.596 121.223 -0.036 0.000 2.358 42 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 42 L C 1.658 178.554 176.870 0.043 0.000 1.032 42 L CA 0.094 54.949 54.840 0.025 0.000 0.805 42 L CB 1.530 43.632 42.059 0.072 0.000 1.253 42 L HN 0.146 nan 8.230 nan 0.000 0.452 43 S N -0.108 115.673 115.700 0.134 0.000 2.402 43 S HA -0.200 4.269 4.470 -0.000 0.000 0.233 43 S C 1.486 176.186 174.600 0.166 0.000 1.030 43 S CA 1.567 59.845 58.200 0.130 0.000 1.003 43 S CB -0.268 63.007 63.200 0.124 0.000 0.813 43 S HN 0.789 nan 8.310 nan 0.000 0.477 44 H N 0.036 119.132 119.070 0.044 0.000 2.520 44 H HA 0.369 4.925 4.556 -0.000 0.000 0.284 44 H C -0.347 175.025 175.328 0.073 0.000 1.037 44 H CA 0.058 56.143 56.048 0.062 0.000 1.168 44 H CB -0.849 28.952 29.762 0.064 0.000 1.497 44 H HN 0.585 nan 8.280 nan 0.000 0.547 45 D N 0.307 120.587 120.400 -0.200 0.000 2.533 45 D HA 0.577 5.216 4.640 -0.000 0.000 0.247 45 D C -0.672 175.598 176.300 -0.051 0.000 1.056 45 D CA -0.908 52.991 54.000 -0.167 0.000 1.054 45 D CB 1.832 42.464 40.800 -0.281 0.000 1.400 45 D HN 0.111 nan 8.370 nan 0.000 0.533 46 L N -0.136 121.082 121.223 -0.009 0.000 2.455 46 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 46 L C -0.861 176.035 176.870 0.043 0.000 0.968 46 L CA -0.988 53.862 54.840 0.016 0.000 0.827 46 L CB 2.048 44.178 42.059 0.118 0.000 1.317 46 L HN 0.411 nan 8.230 nan 0.000 0.407 47 I N 1.682 122.211 120.570 -0.069 0.000 2.441 47 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 47 I C -1.173 174.867 176.117 -0.129 0.000 0.994 47 I CA -0.639 60.648 61.300 -0.021 0.000 1.144 47 I CB 1.702 39.666 38.000 -0.060 0.000 1.314 47 I HN 0.362 nan 8.210 nan 0.000 0.445 48 Y N 2.811 123.067 120.300 -0.074 0.000 2.485 48 Y HA 0.302 4.852 4.550 -0.000 0.000 0.345 48 Y C 0.297 176.153 175.900 -0.072 0.000 0.998 48 Y CA -0.947 57.108 58.100 -0.074 0.000 1.059 48 Y CB 1.378 39.783 38.460 -0.092 0.000 1.234 48 Y HN 0.433 nan 8.280 nan 0.000 0.461 49 N N 1.733 120.459 118.700 0.045 0.000 3.331 49 N HA 0.295 5.035 4.740 -0.000 0.000 0.303 49 N C -1.096 174.396 175.510 -0.030 0.000 1.326 49 N CA -0.257 52.794 53.050 0.001 0.000 1.207 49 N CB 0.247 38.718 38.487 -0.027 0.000 1.477 49 N HN 0.334 nan 8.380 nan 0.000 0.541 50 V N -2.612 117.276 119.914 -0.043 0.000 3.096 50 V HA 0.701 4.821 4.120 -0.000 0.000 0.319 50 V C 0.207 176.245 176.094 -0.093 0.000 1.103 50 V CA -0.745 61.426 62.300 -0.214 0.000 1.016 50 V CB 1.855 33.257 31.823 -0.702 0.000 1.090 50 V HN 0.013 nan 8.190 nan 0.000 0.449 51 S N -0.605 114.986 115.700 -0.183 0.000 2.595 51 S HA 0.959 5.429 4.470 -0.000 0.000 0.281 51 S C -0.256 173.974 174.600 -0.617 0.000 1.117 51 S CA 0.188 58.145 58.200 -0.405 0.000 0.873 51 S CB 1.694 64.746 63.200 -0.248 0.000 1.108 51 S HN 1.775 nan 8.310 nan 0.000 0.477 52 G N 1.631 109.737 108.800 -1.156 0.000 2.645 52 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 52 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 52 G C -2.615 172.024 174.900 -0.434 0.000 1.415 52 G CA -0.945 43.719 45.100 -0.726 0.000 0.785 52 G HN 0.451 nan 8.290 nan 0.000 0.483 53 P HA -0.118 nan 4.420 nan 0.000 0.216 53 P C 1.029 178.281 177.300 -0.080 0.000 1.157 53 P CA 1.250 64.293 63.100 -0.096 0.000 0.880 53 P CB 0.267 31.939 31.700 -0.045 0.000 0.791 54 N N -2.153 116.559 118.700 0.020 0.000 2.238 54 N HA 0.110 4.850 4.740 -0.000 0.000 0.222 54 N C -0.240 175.444 175.510 0.290 0.000 1.133 54 N CA 0.057 53.140 53.050 0.056 0.000 0.854 54 N CB 0.250 38.609 38.487 -0.215 0.000 1.041 54 N HN 0.383 nan 8.380 nan 0.000 0.510 55 Y N -2.985 117.372 120.300 0.095 0.000 2.592 55 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 55 Y C -0.573 175.346 175.900 0.031 0.000 1.136 55 Y CA -1.021 57.130 58.100 0.086 0.000 1.042 55 Y CB 0.819 39.346 38.460 0.112 0.000 1.325 55 Y HN -0.322 nan 8.280 nan 0.000 0.457 56 D N 0.800 121.261 120.400 0.102 0.000 2.479 56 D HA 0.191 4.830 4.640 -0.000 0.000 0.216 56 D C -0.604 175.751 176.300 0.093 0.000 1.110 56 D CA 0.398 54.407 54.000 0.015 0.000 0.841 56 D CB 0.894 41.695 40.800 0.001 0.000 1.040 56 D HN 0.533 nan 8.370 nan 0.000 0.505 57 K N 0.634 121.156 120.400 0.203 0.000 2.498 57 K HA 0.474 4.794 4.320 -0.000 0.000 0.254 57 K C -1.615 175.057 176.600 0.121 0.000 0.933 57 K CA -0.808 55.561 56.287 0.137 0.000 0.806 57 K CB 2.994 35.523 32.500 0.048 0.000 1.301 57 K HN -0.174 nan 8.250 nan 0.000 0.432 58 L N 2.156 123.408 121.223 0.048 0.000 2.385 58 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 58 L C -1.255 175.568 176.870 -0.079 0.000 0.990 58 L CA -0.239 54.527 54.840 -0.122 0.000 0.821 58 L CB 1.546 43.522 42.059 -0.137 0.000 1.279 58 L HN 0.547 nan 8.230 nan 0.000 0.412 59 K N 2.392 122.677 120.400 -0.192 0.000 2.207 59 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 59 K C -1.330 175.145 176.600 -0.207 0.000 0.941 59 K CA -0.462 55.735 56.287 -0.150 0.000 0.825 59 K CB 1.766 34.155 32.500 -0.186 0.000 1.119 59 K HN 0.683 nan 8.250 nan 0.000 0.430 60 T N 2.677 117.156 114.554 -0.124 0.000 2.890 60 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 60 T C -1.347 173.297 174.700 -0.092 0.000 0.993 60 T CA -0.610 61.408 62.100 -0.138 0.000 0.979 60 T CB 0.801 69.607 68.868 -0.104 0.000 0.967 60 T HN 0.615 nan 8.240 nan 0.000 0.441 61 E N 4.459 124.603 120.200 -0.094 0.000 2.194 61 E HA 0.417 4.767 4.350 -0.000 0.000 0.284 61 E C -0.149 176.560 176.600 0.181 0.000 1.035 61 E CA -0.352 56.048 56.400 0.001 0.000 0.836 61 E CB 1.268 31.043 29.700 0.124 0.000 1.070 61 E HN 0.551 nan 8.360 nan 0.000 0.401 62 L N 2.464 123.785 121.223 0.163 0.000 2.544 62 L HA 0.269 4.609 4.340 -0.000 0.000 0.256 62 L C 1.824 178.836 176.870 0.236 0.000 1.097 62 L CA -0.536 54.417 54.840 0.189 0.000 0.812 62 L CB 0.391 42.552 42.059 0.170 0.000 1.440 62 L HN 0.492 nan 8.230 nan 0.000 0.496 63 K N 0.123 120.625 120.400 0.170 0.000 2.063 63 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 63 K C 0.066 176.729 176.600 0.106 0.000 1.048 63 K CA 1.606 57.962 56.287 0.116 0.000 0.928 63 K CB 0.089 32.636 32.500 0.077 0.000 0.713 63 K HN 0.807 nan 8.250 nan 0.000 0.442 64 N N -3.418 115.367 118.700 0.141 0.000 3.356 64 N HA -0.106 4.633 4.740 -0.000 0.000 0.246 64 N C 0.001 175.599 175.510 0.147 0.000 1.480 64 N CA -0.730 52.389 53.050 0.115 0.000 0.877 64 N CB 0.585 39.098 38.487 0.043 0.000 1.431 64 N HN -0.094 nan 8.380 nan 0.000 0.500 65 Q N 0.238 120.106 119.800 0.114 0.000 2.096 65 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 65 Q C 0.739 176.783 176.000 0.075 0.000 0.982 65 Q CA 2.387 58.250 55.803 0.100 0.000 0.850 65 Q CB -0.056 28.723 28.738 0.068 0.000 0.901 65 Q HN 0.574 nan 8.270 nan 0.000 0.422 66 E N 0.531 120.763 120.200 0.054 0.000 2.058 66 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 66 E C 1.788 178.411 176.600 0.039 0.000 0.997 66 E CA 1.745 58.164 56.400 0.032 0.000 0.801 66 E CB -0.296 29.414 29.700 0.016 0.000 0.746 66 E HN 0.432 nan 8.360 nan 0.000 0.450 67 M N -0.168 119.480 119.600 0.079 0.000 2.254 67 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 67 M C 2.034 178.466 176.300 0.220 0.000 1.066 67 M CA 1.495 56.874 55.300 0.132 0.000 1.123 67 M CB 0.025 32.745 32.600 0.199 0.000 1.388 67 M HN 0.196 nan 8.290 nan 0.000 0.425 68 A N 0.299 123.231 122.820 0.187 0.000 1.858 68 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 68 A C 2.122 179.793 177.584 0.146 0.000 1.190 68 A CA 2.369 54.518 52.037 0.186 0.000 0.617 68 A CB -1.520 17.560 19.000 0.133 0.000 0.827 68 A HN 0.667 nan 8.150 nan 0.000 0.443 69 T N -1.858 112.746 114.554 0.083 0.000 3.007 69 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 69 T C 1.613 176.321 174.700 0.014 0.000 1.107 69 T CA 1.321 63.447 62.100 0.044 0.000 1.118 69 T CB -0.343 68.539 68.868 0.023 0.000 0.889 69 T HN 0.269 nan 8.240 nan 0.000 0.506 70 L N -0.111 121.101 121.223 -0.019 0.000 2.072 70 L HA 0.326 4.666 4.340 -0.000 0.000 0.205 70 L C 1.771 178.527 176.870 -0.191 0.000 1.079 70 L CA 1.492 56.231 54.840 -0.168 0.000 0.752 70 L CB -0.710 41.146 42.059 -0.339 0.000 0.906 70 L HN 0.260 nan 8.230 nan 0.000 0.436 71 F N -0.545 119.435 119.950 0.051 0.000 2.754 71 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 71 F C 2.261 178.097 175.800 0.061 0.000 1.122 71 F CA 0.416 58.458 58.000 0.071 0.000 1.400 71 F CB -0.298 38.764 39.000 0.102 0.000 1.117 71 F HN 0.036 nan 8.300 nan 0.000 0.587 72 K N 0.767 121.280 120.400 0.188 0.000 2.049 72 K HA -0.250 4.069 4.320 -0.000 0.000 0.219 72 K C 0.917 177.544 176.600 0.044 0.000 1.056 72 K CA 2.340 58.677 56.287 0.083 0.000 0.946 72 K CB -0.152 32.370 32.500 0.038 0.000 0.723 72 K HN 0.140 nan 8.250 nan 0.000 0.453 73 D N 0.046 120.474 120.400 0.048 0.000 2.363 73 D HA 0.047 4.687 4.640 -0.000 0.000 0.214 73 D C -0.119 176.220 176.300 0.064 0.000 1.093 73 D CA 0.253 54.273 54.000 0.033 0.000 0.837 73 D CB 0.483 41.292 40.800 0.014 0.000 0.948 73 D HN 0.248 nan 8.370 nan 0.000 0.507 74 K N 0.830 121.299 120.400 0.115 0.000 2.098 74 K HA 0.260 4.580 4.320 -0.000 0.000 0.244 74 K C 0.255 176.962 176.600 0.179 0.000 1.014 74 K CA -0.590 55.782 56.287 0.143 0.000 0.917 74 K CB 0.958 33.562 32.500 0.173 0.000 1.072 74 K HN -0.207 nan 8.250 nan 0.000 0.477 75 N N 1.752 120.562 118.700 0.183 0.000 2.439 75 N HA 0.148 4.888 4.740 -0.000 0.000 0.249 75 N C -0.569 175.090 175.510 0.249 0.000 1.003 75 N CA -0.196 52.971 53.050 0.196 0.000 0.942 75 N CB 1.315 39.911 38.487 0.181 0.000 1.115 75 N HN 0.354 nan 8.380 nan 0.000 0.505 76 V N -0.319 119.736 119.914 0.234 0.000 3.096 76 V HA 0.623 4.743 4.120 -0.000 0.000 0.319 76 V C -0.351 175.815 176.094 0.120 0.000 1.103 76 V CA -0.855 61.561 62.300 0.193 0.000 1.016 76 V CB 2.096 33.996 31.823 0.128 0.000 1.090 76 V HN 0.262 nan 8.190 nan 0.000 0.449 77 D N 1.395 121.854 120.400 0.097 0.000 2.278 77 D HA 0.675 5.315 4.640 -0.000 0.000 0.245 77 D C -0.613 175.680 176.300 -0.011 0.000 1.052 77 D CA 0.015 54.066 54.000 0.086 0.000 0.834 77 D CB 1.726 42.625 40.800 0.164 0.000 1.194 77 D HN 0.672 nan 8.370 nan 0.000 0.481 78 I N 2.325 122.876 120.570 -0.032 0.000 2.441 78 I HA 0.381 4.551 4.170 -0.000 0.000 0.295 78 I C -1.173 174.922 176.117 -0.036 0.000 0.994 78 I CA -0.969 60.269 61.300 -0.104 0.000 1.144 78 I CB 1.505 39.384 38.000 -0.200 0.000 1.314 78 I HN 0.353 nan 8.210 nan 0.000 0.445 79 Y N 4.934 125.136 120.300 -0.163 0.000 2.325 79 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 79 Y C -0.350 175.433 175.900 -0.196 0.000 1.130 79 Y CA -0.442 57.562 58.100 -0.160 0.000 1.264 79 Y CB 1.325 39.730 38.460 -0.091 0.000 1.128 79 Y HN 0.616 nan 8.280 nan 0.000 0.469 80 G N 1.926 110.570 108.800 -0.260 0.000 2.725 80 G HA2 0.557 4.517 3.960 -0.000 0.000 0.288 80 G HA3 0.557 4.517 3.960 -0.000 0.000 0.288 80 G C -1.993 172.717 174.900 -0.318 0.000 1.399 80 G CA -0.883 44.089 45.100 -0.214 0.000 0.859 80 G HN 0.271 nan 8.290 nan 0.000 0.479 81 V N 1.521 121.311 119.914 -0.207 0.000 2.333 81 V HA 0.381 4.500 4.120 -0.000 0.000 0.274 81 V C -0.415 175.617 176.094 -0.103 0.000 1.028 81 V CA -0.687 61.507 62.300 -0.177 0.000 0.851 81 V CB 0.376 32.169 31.823 -0.051 0.000 1.000 81 V HN 0.823 nan 8.190 nan 0.000 0.456 82 E N 4.841 124.917 120.200 -0.207 0.000 2.250 82 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 82 E C -0.718 175.773 176.600 -0.182 0.000 1.018 82 E CA -0.710 55.503 56.400 -0.310 0.000 0.873 82 E CB 0.855 30.200 29.700 -0.592 0.000 1.134 82 E HN 0.659 nan 8.360 nan 0.000 0.403 83 Y N -1.873 118.211 120.300 -0.359 0.000 2.576 83 Y HA 0.579 5.129 4.550 -0.000 0.000 0.346 83 Y C -0.541 175.092 175.900 -0.445 0.000 1.018 83 Y CA -1.192 56.786 58.100 -0.203 0.000 1.050 83 Y CB 0.856 39.300 38.460 -0.026 0.000 1.280 83 Y HN 0.456 nan 8.280 nan 0.000 0.474 84 Y N -1.194 119.173 120.300 0.112 0.000 2.589 84 Y HA 0.160 4.710 4.550 -0.000 0.000 0.271 84 Y C 0.921 176.912 175.900 0.152 0.000 1.107 84 Y CA -0.039 58.078 58.100 0.028 0.000 1.273 84 Y CB 0.023 38.495 38.460 0.019 0.000 1.266 84 Y HN 0.734 nan 8.280 nan 0.000 0.504 85 H N 2.703 121.953 119.070 0.300 0.000 2.848 85 H HA 0.135 4.691 4.556 -0.000 0.000 0.317 85 H C 0.422 175.885 175.328 0.225 0.000 1.046 85 H CA 0.559 56.728 56.048 0.203 0.000 1.470 85 H CB 0.250 30.096 29.762 0.141 0.000 1.483 85 H HN 0.439 nan 8.280 nan 0.000 0.548 86 L N 3.690 124.752 121.223 -0.268 0.000 4.140 86 L HA -0.245 4.095 4.340 -0.000 0.000 0.406 86 L C 0.185 177.073 176.870 0.030 0.000 1.175 86 L CA 0.158 54.869 54.840 -0.215 0.000 0.939 86 L CB -2.009 39.862 42.059 -0.313 0.000 2.105 86 L HN 0.602 nan 8.230 nan 0.000 0.803 87 c N 1.276 119.889 118.600 0.022 0.000 2.203 87 c HA 0.631 5.201 4.570 -0.000 0.000 0.413 87 c C 1.141 175.195 174.090 -0.060 0.000 1.054 87 c CA 0.119 56.411 56.329 -0.062 0.000 1.496 87 c CB -0.879 41.488 42.510 -0.238 0.000 1.573 87 c HN 0.315 nan 8.230 nan 0.000 0.498 88 Y N 3.901 124.179 120.300 -0.036 0.000 2.393 88 Y HA 0.598 5.147 4.550 -0.000 0.000 0.338 88 Y C 0.386 176.260 175.900 -0.043 0.000 1.029 88 Y CA -0.507 57.576 58.100 -0.029 0.000 1.239 88 Y CB 0.607 39.058 38.460 -0.014 0.000 1.170 88 Y HN 0.735 nan 8.280 nan 0.000 0.515 89 L N 2.928 124.126 121.223 -0.041 0.000 2.858 89 L HA 0.312 4.652 4.340 -0.000 0.000 0.251 89 L C 0.839 177.691 176.870 -0.030 0.000 1.149 89 L CA 0.711 55.523 54.840 -0.047 0.000 0.955 89 L CB 0.182 42.209 42.059 -0.053 0.000 1.289 89 L HN 0.992 nan 8.230 nan 0.000 0.542 90 S N -3.724 111.964 115.700 -0.020 0.000 2.764 90 S HA 0.466 4.936 4.470 -0.000 0.000 0.289 90 S C 0.561 175.156 174.600 -0.007 0.000 1.235 90 S CA -0.000 58.191 58.200 -0.013 0.000 1.081 90 S CB 0.525 63.718 63.200 -0.013 0.000 1.319 90 S HN -0.189 nan 8.310 nan 0.000 0.492 91 E N -0.030 120.167 120.200 -0.005 0.000 2.132 91 E HA 0.493 4.843 4.350 -0.000 0.000 0.193 91 E C 0.736 177.336 176.600 0.000 0.000 0.951 91 E CA 0.981 57.380 56.400 -0.002 0.000 0.843 91 E CB -1.001 nan 29.700 nan 0.000 0.807 91 E HN 1.558 nan 8.360 nan 0.000 0.467 92 N N -1.793 116.906 118.700 -0.001 0.000 2.425 92 N HA 0.728 5.468 4.740 -0.000 0.000 0.289 92 N C 0.159 175.669 175.510 0.000 0.000 1.074 92 N CA 0.382 53.432 53.050 0.001 0.000 0.905 92 N CB 1.517 nan 38.487 nan 0.000 1.586 92 N HN 1.139 nan 8.380 nan 0.000 0.490 93 A N 0.752 123.574 122.820 0.003 0.000 3.531 93 A HA 0.410 4.730 4.320 -0.000 0.000 0.131 93 A C 0.295 177.885 177.584 0.010 0.000 1.307 93 A CA 1.715 53.754 52.037 0.003 0.000 1.258 93 A CB -1.334 nan 19.000 nan 0.000 0.953 93 A HN 2.331 nan 8.150 nan 0.000 0.444 94 E N -1.035 119.173 120.200 0.013 0.000 4.986 94 E HA -0.271 4.079 4.350 -0.000 0.000 0.189 94 E C 0.035 176.660 176.600 0.040 0.000 1.463 94 E CA 0.800 57.215 56.400 0.025 0.000 2.419 94 E CB -1.057 28.661 29.700 0.030 0.000 2.049 94 E HN 1.399 nan 8.360 nan 0.000 0.476 95 R N -1.261 119.279 120.500 0.066 0.000 3.223 95 R HA -0.123 4.217 4.340 -0.000 0.000 0.262 95 R C -1.103 175.283 176.300 0.143 0.000 1.052 95 R CA 0.901 57.062 56.100 0.102 0.000 0.700 95 R CB -1.865 28.472 30.300 0.062 0.000 1.217 95 R HN 0.594 nan 8.270 nan 0.000 0.408 96 S N -0.689 115.083 115.700 0.119 0.000 2.536 96 S HA 0.869 5.338 4.470 -0.000 0.000 0.298 96 S C -0.586 173.960 174.600 -0.089 0.000 1.083 96 S CA 0.052 58.276 58.200 0.041 0.000 0.995 96 S CB 1.916 65.095 63.200 -0.035 0.000 1.058 96 S HN 0.467 nan 8.310 nan 0.000 0.488 97 A N 2.118 124.728 122.820 -0.350 0.000 2.356 97 A HA 0.790 5.110 4.320 -0.000 0.000 0.323 97 A C -0.831 176.283 177.584 -0.783 0.000 1.119 97 A CA -0.544 50.992 52.037 -0.835 0.000 0.790 97 A CB 0.938 19.167 19.000 -1.285 0.000 1.273 97 A HN 0.857 nan 8.150 nan 0.000 0.452 98 c N 1.365 119.351 118.600 -1.022 0.000 2.563 98 c HA 0.844 5.414 4.570 -0.000 0.000 0.314 98 c C -0.085 173.432 174.090 -0.954 0.000 1.199 98 c CA -0.331 55.384 56.329 -1.023 0.000 1.564 98 c CB 0.494 42.181 42.510 -1.372 0.000 2.173 98 c HN 0.860 nan 8.230 nan 0.000 0.485 99 I N -0.659 119.540 120.570 -0.618 0.000 3.354 99 I HA 0.700 4.870 4.170 -0.000 0.000 0.316 99 I C -1.987 173.914 176.117 -0.359 0.000 1.182 99 I CA -1.019 60.067 61.300 -0.358 0.000 0.942 99 I CB 1.919 39.764 38.000 -0.258 0.000 1.299 99 I HN 0.578 nan 8.210 nan 0.000 0.473 100 Y N 0.871 121.216 120.300 0.075 0.000 2.391 100 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 100 Y C 0.951 176.890 175.900 0.065 0.000 0.965 100 Y CA 0.369 58.526 58.100 0.095 0.000 1.067 100 Y CB 1.853 40.406 38.460 0.155 0.000 1.199 100 Y HN 1.114 nan 8.280 nan 0.000 0.450 101 G N 1.922 110.828 108.800 0.177 0.000 2.611 101 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.301 101 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.301 101 G C 0.975 175.857 174.900 -0.031 0.000 1.233 101 G CA 0.344 45.485 45.100 0.069 0.000 0.993 101 G HN 1.960 nan 8.290 nan 0.000 0.553 102 G N -2.796 105.982 108.800 -0.037 0.000 2.160 102 G HA2 0.121 4.081 3.960 -0.000 0.000 0.251 102 G HA3 0.121 4.081 3.960 -0.000 0.000 0.251 102 G C 0.240 175.066 174.900 -0.123 0.000 1.008 102 G CA 1.076 46.138 45.100 -0.063 0.000 0.724 102 G HN 1.903 nan 8.290 nan 0.000 0.514 103 V N 0.896 120.682 119.914 -0.214 0.000 2.448 103 V HA 0.880 5.000 4.120 -0.000 0.000 0.295 103 V C 0.431 176.287 176.094 -0.396 0.000 1.025 103 V CA 0.109 62.181 62.300 -0.380 0.000 0.859 103 V CB 1.745 33.173 31.823 -0.659 0.000 0.988 103 V HN 0.966 nan 8.190 nan 0.000 0.431 104 T N 0.633 115.064 114.554 -0.205 0.000 2.883 104 T HA 0.480 4.829 4.350 -0.000 0.000 0.301 104 T C -0.646 174.132 174.700 0.130 0.000 1.158 104 T CA -0.956 61.147 62.100 0.005 0.000 1.007 104 T CB 1.788 70.668 68.868 0.019 0.000 1.186 104 T HN 0.417 nan 8.240 nan 0.000 0.499 105 N N 1.100 119.954 118.700 0.257 0.000 2.518 105 N HA 0.114 4.854 4.740 -0.000 0.000 0.266 105 N C 0.740 176.351 175.510 0.169 0.000 1.196 105 N CA -0.000 53.197 53.050 0.246 0.000 0.947 105 N CB 1.189 39.797 38.487 0.202 0.000 1.098 105 N HN 0.862 nan 8.380 nan 0.000 0.450 106 H N 1.704 120.846 119.070 0.120 0.000 2.294 106 H HA 0.057 4.613 4.556 -0.000 0.000 0.306 106 H C -0.272 175.141 175.328 0.143 0.000 1.065 106 H CA 1.085 57.214 56.048 0.135 0.000 1.343 106 H CB 0.167 30.031 29.762 0.171 0.000 1.396 106 H HN 0.454 nan 8.280 nan 0.000 0.506 107 E N 1.028 121.183 120.200 -0.076 0.000 2.694 107 E HA 0.046 4.396 4.350 -0.000 0.000 0.250 107 E C 0.891 177.437 176.600 -0.091 0.000 0.963 107 E CA 1.010 57.339 56.400 -0.119 0.000 0.949 107 E CB -0.482 29.231 29.700 0.021 0.000 0.911 107 E HN 0.802 nan 8.360 nan 0.000 0.500 108 G N 4.165 112.908 108.800 -0.096 0.000 2.305 108 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.287 108 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.287 108 G C 0.535 175.404 174.900 -0.051 0.000 1.036 108 G CA 0.784 45.859 45.100 -0.041 0.000 0.887 108 G HN 0.692 nan 8.290 nan 0.000 0.505 109 N N -1.126 117.506 118.700 -0.114 0.000 2.170 109 N HA 0.075 4.815 4.740 -0.000 0.000 0.222 109 N C 0.233 175.580 175.510 -0.272 0.000 1.218 109 N CA -0.470 52.476 53.050 -0.173 0.000 0.889 109 N CB 0.354 38.722 38.487 -0.198 0.000 1.083 109 N HN 0.484 nan 8.380 nan 0.000 0.520 110 H N 0.448 119.497 119.070 -0.035 0.000 2.525 110 H HA 0.344 4.899 4.556 -0.000 0.000 0.340 110 H C -0.285 175.044 175.328 0.002 0.000 1.168 110 H CA -0.144 55.901 56.048 -0.004 0.000 1.247 110 H CB 1.894 31.655 29.762 -0.001 0.000 1.568 110 H HN 0.033 nan 8.280 nan 0.000 0.536 111 L N 0.907 122.216 121.223 0.144 0.000 2.331 111 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 111 L C 1.788 178.705 176.870 0.079 0.000 1.022 111 L CA -0.403 54.487 54.840 0.083 0.000 0.812 111 L CB 1.811 43.904 42.059 0.057 0.000 1.257 111 L HN 0.694 nan 8.230 nan 0.000 0.435 112 E N 2.229 122.461 120.200 0.053 0.000 2.085 112 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 112 E C 0.289 176.914 176.600 0.041 0.000 0.994 112 E CA 1.345 57.770 56.400 0.042 0.000 0.801 112 E CB 0.312 30.030 29.700 0.030 0.000 0.743 112 E HN 0.549 nan 8.360 nan 0.000 0.453 113 I N 1.223 121.817 120.570 0.040 0.000 2.608 113 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 113 I C -2.467 173.675 176.117 0.042 0.000 1.049 113 I CA -2.639 58.684 61.300 0.038 0.000 1.063 113 I CB 1.411 39.427 38.000 0.028 0.000 1.248 113 I HN -0.083 nan 8.210 nan 0.000 0.424 114 P HA 0.178 nan 4.420 nan 0.000 0.265 114 P C -0.877 176.443 177.300 0.033 0.000 1.193 114 P CA -0.084 63.045 63.100 0.048 0.000 0.765 114 P CB 0.890 32.621 31.700 0.052 0.000 0.823 115 K N 2.807 123.224 120.400 0.028 0.000 2.262 115 K HA 0.197 4.517 4.320 -0.000 0.000 0.282 115 K C -0.450 176.156 176.600 0.009 0.000 1.066 115 K CA -0.435 55.861 56.287 0.015 0.000 0.901 115 K CB 0.414 32.921 32.500 0.011 0.000 1.089 115 K HN 0.032 nan 8.250 nan 0.000 0.476 116 K N 5.136 125.537 120.400 0.001 0.000 2.248 116 K HA 0.417 4.737 4.320 -0.000 0.000 0.281 116 K C -0.028 176.553 176.600 -0.032 0.000 1.054 116 K CA -0.437 55.845 56.287 -0.009 0.000 0.903 116 K CB 0.317 32.813 32.500 -0.007 0.000 1.077 116 K HN 0.598 nan 8.250 nan 0.000 0.474 117 I N 2.197 122.739 120.570 -0.048 0.000 2.377 117 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 117 I C 0.012 176.042 176.117 -0.145 0.000 0.987 117 I CA -1.284 59.966 61.300 -0.082 0.000 1.185 117 I CB 1.945 39.902 38.000 -0.072 0.000 1.341 117 I HN 0.254 nan 8.210 nan 0.000 0.455 118 V N 6.636 126.446 119.914 -0.174 0.000 2.546 118 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 118 V C 0.144 176.016 176.094 -0.369 0.000 1.050 118 V CA -0.571 61.577 62.300 -0.254 0.000 0.981 118 V CB 1.458 33.161 31.823 -0.201 0.000 0.990 118 V HN 0.413 nan 8.190 nan 0.000 0.474 119 V N 5.050 124.608 119.914 -0.593 0.000 2.334 119 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 119 V C 0.116 175.796 176.094 -0.690 0.000 1.016 119 V CA -0.872 60.982 62.300 -0.743 0.000 0.832 119 V CB 1.142 32.236 31.823 -1.215 0.000 0.999 119 V HN 0.812 nan 8.190 nan 0.000 0.439 120 K N 3.995 124.098 120.400 -0.495 0.000 2.263 120 K HA 0.492 4.812 4.320 -0.000 0.000 0.282 120 K C -0.640 175.693 176.600 -0.444 0.000 1.089 120 K CA -0.308 55.738 56.287 -0.402 0.000 0.907 120 K CB 1.423 33.736 32.500 -0.313 0.000 1.148 120 K HN 0.500 nan 8.250 nan 0.000 0.470 121 V N 2.142 121.841 119.914 -0.359 0.000 2.465 121 V HA 0.182 4.302 4.120 -0.000 0.000 0.279 121 V C 0.158 176.089 176.094 -0.270 0.000 1.045 121 V CA -0.506 61.606 62.300 -0.314 0.000 0.938 121 V CB 1.453 33.199 31.823 -0.128 0.000 0.986 121 V HN 0.676 nan 8.190 nan 0.000 0.467 122 S N 5.591 121.089 115.700 -0.336 0.000 2.519 122 S HA 0.723 5.193 4.470 -0.000 0.000 0.309 122 S C -0.890 173.642 174.600 -0.113 0.000 1.100 122 S CA -0.606 57.488 58.200 -0.176 0.000 1.059 122 S CB 0.694 63.840 63.200 -0.091 0.000 1.008 122 S HN 0.545 nan 8.310 nan 0.000 0.478 123 I N 3.896 124.433 120.570 -0.055 0.000 2.382 123 I HA 0.352 4.521 4.170 -0.000 0.000 0.286 123 I C -0.634 175.491 176.117 0.013 0.000 1.002 123 I CA -0.497 60.783 61.300 -0.033 0.000 1.135 123 I CB 1.446 39.442 38.000 -0.007 0.000 1.288 123 I HN 0.667 nan 8.210 nan 0.000 0.448 124 D N 5.417 125.832 120.400 0.024 0.000 2.716 124 D HA -0.163 4.477 4.640 -0.000 0.000 0.239 124 D C 1.068 177.379 176.300 0.018 0.000 1.125 124 D CA 1.423 55.441 54.000 0.030 0.000 0.681 124 D CB -0.937 39.887 40.800 0.040 0.000 1.070 124 D HN 1.151 nan 8.370 nan 0.000 0.432 125 G N -0.368 108.445 108.800 0.021 0.000 2.166 125 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 125 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 125 G C 0.400 175.312 174.900 0.019 0.000 0.986 125 G CA 0.477 45.584 45.100 0.012 0.000 0.683 125 G HN 0.580 nan 8.290 nan 0.000 0.527 126 I N 0.660 121.241 120.570 0.019 0.000 2.495 126 I HA 0.177 4.347 4.170 -0.000 0.000 0.277 126 I C 0.446 176.558 176.117 -0.008 0.000 1.045 126 I CA -0.700 60.604 61.300 0.007 0.000 1.135 126 I CB 1.626 39.629 38.000 0.005 0.000 1.241 126 I HN 0.004 nan 8.210 nan 0.000 0.469 127 Q N 4.641 124.431 119.800 -0.016 0.000 2.364 127 Q HA -0.006 4.334 4.340 -0.000 0.000 0.263 127 Q C 0.655 176.625 176.000 -0.049 0.000 1.276 127 Q CA 0.430 56.197 55.803 -0.059 0.000 0.923 127 Q CB 0.517 29.213 28.738 -0.070 0.000 1.477 127 Q HN 0.795 nan 8.270 nan 0.000 0.484 128 S N 3.325 119.000 115.700 -0.042 0.000 2.819 128 S HA 0.280 4.750 4.470 -0.000 0.000 0.249 128 S C -0.201 174.391 174.600 -0.012 0.000 1.030 128 S CA -0.550 57.637 58.200 -0.021 0.000 1.052 128 S CB 0.480 63.678 63.200 -0.003 0.000 1.017 128 S HN 0.364 nan 8.310 nan 0.000 0.576 129 L N 1.339 122.543 121.223 -0.031 0.000 2.408 129 L HA 0.838 5.177 4.340 -0.000 0.000 0.268 129 L C -1.043 175.798 176.870 -0.048 0.000 0.986 129 L CA -0.036 54.807 54.840 0.006 0.000 0.820 129 L CB 2.255 44.345 42.059 0.051 0.000 1.303 129 L HN 0.169 nan 8.230 nan 0.000 0.411 130 S N 3.532 119.222 115.700 -0.016 0.000 2.566 130 S HA 0.831 5.301 4.470 -0.000 0.000 0.273 130 S C -1.370 173.196 174.600 -0.056 0.000 1.157 130 S CA -0.439 57.679 58.200 -0.137 0.000 0.938 130 S CB 0.629 63.749 63.200 -0.134 0.000 1.087 130 S HN 0.560 nan 8.310 nan 0.000 0.474 131 F N 1.055 120.864 119.950 -0.235 0.000 2.685 131 F HA 0.740 5.267 4.527 -0.000 0.000 0.315 131 F C -1.141 174.476 175.800 -0.306 0.000 1.126 131 F CA -1.076 56.733 58.000 -0.319 0.000 0.950 131 F CB 0.641 39.243 39.000 -0.662 0.000 1.360 131 F HN 0.293 nan 8.300 nan 0.000 0.469 132 D N 1.482 121.887 120.400 0.009 0.000 2.181 132 D HA 0.543 5.183 4.640 -0.000 0.000 0.248 132 D C -0.938 175.400 176.300 0.064 0.000 1.020 132 D CA 0.037 54.012 54.000 -0.042 0.000 0.891 132 D CB 2.927 43.718 40.800 -0.015 0.000 1.187 132 D HN 0.425 nan 8.370 nan 0.000 0.443 133 I N 0.423 120.992 120.570 -0.002 0.000 2.910 133 I HA 0.278 4.448 4.170 -0.000 0.000 0.310 133 I C -0.326 175.810 176.117 0.032 0.000 1.043 133 I CA -0.580 60.750 61.300 0.050 0.000 1.053 133 I CB 2.072 40.083 38.000 0.018 0.000 1.242 133 I HN 0.302 nan 8.210 nan 0.000 0.452 134 E N 1.598 121.829 120.200 0.051 0.000 2.356 134 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 134 E C -1.698 174.925 176.600 0.038 0.000 0.904 134 E CA -0.521 55.904 56.400 0.043 0.000 0.757 134 E CB 2.025 31.760 29.700 0.058 0.000 1.232 134 E HN 0.577 nan 8.360 nan 0.000 0.442 135 T N 1.175 115.747 114.554 0.030 0.000 2.942 135 T HA 0.253 4.603 4.350 -0.000 0.000 0.327 135 T C -0.932 173.792 174.700 0.041 0.000 1.360 135 T CA -0.652 61.461 62.100 0.021 0.000 1.055 135 T CB 0.824 69.684 68.868 -0.013 0.000 1.261 135 T HN 0.582 nan 8.240 nan 0.000 0.485 136 N N 2.330 121.069 118.700 0.066 0.000 2.275 136 N HA 0.191 4.930 4.740 -0.000 0.000 0.236 136 N C -0.422 175.131 175.510 0.070 0.000 1.154 136 N CA -0.561 52.550 53.050 0.101 0.000 0.866 136 N CB 0.427 39.017 38.487 0.173 0.000 1.093 136 N HN 0.485 nan 8.380 nan 0.000 0.515 137 K N 0.628 121.023 120.400 -0.009 0.000 2.203 137 K HA 0.351 4.671 4.320 -0.000 0.000 0.251 137 K C 0.473 177.041 176.600 -0.053 0.000 0.944 137 K CA -0.677 55.551 56.287 -0.097 0.000 0.829 137 K CB 2.496 34.929 32.500 -0.110 0.000 1.125 137 K HN -0.123 nan 8.250 nan 0.000 0.430 138 K N 0.870 121.232 120.400 -0.063 0.000 2.021 138 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 138 K C 0.442 177.034 176.600 -0.014 0.000 1.047 138 K CA 0.984 57.255 56.287 -0.026 0.000 0.943 138 K CB 0.175 32.661 32.500 -0.024 0.000 0.725 138 K HN 0.351 nan 8.250 nan 0.000 0.439 139 M N 1.960 121.548 119.600 -0.020 0.000 2.047 139 M HA 0.228 4.708 4.480 -0.000 0.000 0.342 139 M C -0.822 175.476 176.300 -0.003 0.000 1.058 139 M CA -0.555 54.748 55.300 0.005 0.000 0.991 139 M CB 1.100 33.713 32.600 0.021 0.000 1.474 139 M HN -0.161 nan 8.290 nan 0.000 0.419 140 V N 4.393 124.310 119.914 0.005 0.000 2.628 140 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 140 V C 0.177 176.279 176.094 0.013 0.000 1.045 140 V CA -0.410 61.884 62.300 -0.010 0.000 0.905 140 V CB 2.242 34.048 31.823 -0.028 0.000 0.997 140 V HN 0.975 nan 8.190 nan 0.000 0.436 141 T N 3.827 118.380 114.554 -0.003 0.000 2.898 141 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 141 T C 1.296 176.020 174.700 0.040 0.000 1.049 141 T CA 0.199 62.312 62.100 0.022 0.000 1.095 141 T CB 1.420 70.293 68.868 0.010 0.000 0.976 141 T HN 1.295 nan 8.240 nan 0.000 0.539 142 A N 1.190 124.044 122.820 0.056 0.000 1.940 142 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 142 A C 2.422 180.132 177.584 0.209 0.000 1.176 142 A CA 1.930 53.957 52.037 -0.016 0.000 0.631 142 A CB -1.143 17.743 19.000 -0.189 0.000 0.814 142 A HN 1.013 nan 8.150 nan 0.000 0.446 143 Q N -0.424 119.461 119.800 0.142 0.000 2.045 143 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 143 Q C 2.121 178.141 176.000 0.034 0.000 0.991 143 Q CA 2.197 57.900 55.803 -0.167 0.000 0.851 143 Q CB -0.225 28.170 28.738 -0.571 0.000 0.911 143 Q HN 0.813 nan 8.270 nan 0.000 0.418 144 E N -0.078 120.114 120.200 -0.012 0.000 2.038 144 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 144 E C 2.141 178.745 176.600 0.006 0.000 1.000 144 E CA 1.418 57.684 56.400 -0.224 0.000 0.803 144 E CB -0.188 29.126 29.700 -0.643 0.000 0.750 144 E HN 0.444 nan 8.360 nan 0.000 0.448 145 L N 0.764 122.049 121.223 0.103 0.000 2.042 145 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 145 L C 2.504 179.566 176.870 0.319 0.000 1.076 145 L CA 1.416 56.379 54.840 0.206 0.000 0.749 145 L CB -0.509 41.736 42.059 0.309 0.000 0.893 145 L HN 0.257 nan 8.230 nan 0.000 0.432 146 D N -0.479 120.219 120.400 0.497 0.000 2.084 146 D HA -0.283 4.357 4.640 -0.000 0.000 0.194 146 D C 2.063 178.618 176.300 0.426 0.000 0.990 146 D CA 1.374 55.723 54.000 0.581 0.000 0.826 146 D CB -0.191 41.132 40.800 0.873 0.000 0.971 146 D HN 0.288 nan 8.370 nan 0.000 0.453 147 Y N 1.462 122.002 120.300 0.400 0.000 2.114 147 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 147 Y C 2.039 178.140 175.900 0.334 0.000 1.165 147 Y CA 2.066 60.440 58.100 0.456 0.000 1.148 147 Y CB -0.171 38.557 38.460 0.446 0.000 0.972 147 Y HN -0.062 nan 8.280 nan 0.000 0.504 148 K N -0.752 119.721 120.400 0.123 0.000 2.147 148 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 148 K C 2.029 178.657 176.600 0.047 0.000 1.049 148 K CA 1.428 57.733 56.287 0.030 0.000 0.936 148 K CB -0.325 32.262 32.500 0.146 0.000 0.722 148 K HN 0.231 nan 8.250 nan 0.000 0.446 149 V N 1.504 121.485 119.914 0.112 0.000 2.307 149 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 149 V C 2.203 178.326 176.094 0.049 0.000 1.045 149 V CA 1.629 64.039 62.300 0.184 0.000 1.024 149 V CB -0.399 31.520 31.823 0.160 0.000 0.651 149 V HN 0.281 nan 8.190 nan 0.000 0.449 150 R N 0.072 120.496 120.500 -0.127 0.000 2.115 150 R HA -0.134 4.205 4.340 -0.000 0.000 0.226 150 R C 2.329 178.511 176.300 -0.197 0.000 1.100 150 R CA 1.121 57.025 56.100 -0.326 0.000 0.980 150 R CB -0.310 29.607 30.300 -0.637 0.000 0.875 150 R HN 0.312 nan 8.270 nan 0.000 0.445 151 K N 0.914 121.174 120.400 -0.233 0.000 2.057 151 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 151 K C 1.813 178.337 176.600 -0.126 0.000 1.049 151 K CA 1.482 57.641 56.287 -0.215 0.000 0.931 151 K CB -0.612 31.617 32.500 -0.452 0.000 0.714 151 K HN 0.188 nan 8.250 nan 0.000 0.440 152 Y N 0.517 120.664 120.300 -0.255 0.000 2.163 152 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 152 Y C 1.693 177.379 175.900 -0.356 0.000 1.136 152 Y CA 1.820 59.708 58.100 -0.353 0.000 1.147 152 Y CB -0.088 37.996 38.460 -0.626 0.000 0.987 152 Y HN 0.015 nan 8.280 nan 0.000 0.509 153 L N -0.748 120.426 121.223 -0.083 0.000 2.131 153 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 153 L C 2.303 179.103 176.870 -0.118 0.000 1.092 153 L CA 1.741 56.532 54.840 -0.081 0.000 0.759 153 L CB -0.667 41.345 42.059 -0.078 0.000 0.903 153 L HN 0.231 nan 8.230 nan 0.000 0.435 154 T N -1.347 113.136 114.554 -0.118 0.000 2.851 154 T HA -0.112 4.238 4.350 -0.000 0.000 0.262 154 T C 1.388 176.077 174.700 -0.018 0.000 1.043 154 T CA 1.128 63.220 62.100 -0.014 0.000 1.140 154 T CB -0.091 68.853 68.868 0.126 0.000 0.872 154 T HN 0.276 nan 8.240 nan 0.000 0.446 155 D N 1.257 121.594 120.400 -0.105 0.000 2.149 155 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 155 D C 1.988 178.161 176.300 -0.212 0.000 0.972 155 D CA 0.867 54.785 54.000 -0.137 0.000 0.835 155 D CB -0.160 40.525 40.800 -0.191 0.000 0.966 155 D HN 0.335 nan 8.370 nan 0.000 0.476 156 N N -0.341 118.150 118.700 -0.348 0.000 2.454 156 N HA 0.011 4.751 4.740 -0.000 0.000 0.177 156 N C 1.218 176.638 175.510 -0.150 0.000 1.049 156 N CA 0.345 53.197 53.050 -0.331 0.000 0.887 156 N CB 0.642 38.733 38.487 -0.660 0.000 1.095 156 N HN -0.001 nan 8.380 nan 0.000 0.446 157 K N 0.908 121.259 120.400 -0.082 0.000 2.374 157 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 157 K C -0.303 176.340 176.600 0.071 0.000 1.040 157 K CA -0.023 56.291 56.287 0.045 0.000 1.085 157 K CB 0.855 33.441 32.500 0.144 0.000 0.873 157 K HN -0.102 nan 8.250 nan 0.000 0.539 158 Q N 0.006 119.814 119.800 0.013 0.000 2.478 158 Q HA -0.179 4.161 4.340 -0.000 0.000 0.286 158 Q C 0.774 176.797 176.000 0.038 0.000 1.299 158 Q CA 0.293 56.098 55.803 0.003 0.000 0.826 158 Q CB -2.283 26.420 28.738 -0.059 0.000 1.199 158 Q HN 0.259 nan 8.270 nan 0.000 0.451 159 L N -1.098 120.165 121.223 0.068 0.000 2.042 159 L HA -0.047 4.292 4.340 -0.000 0.000 0.210 159 L C 0.217 177.032 176.870 -0.092 0.000 1.076 159 L CA 2.023 56.865 54.840 0.004 0.000 0.749 159 L CB 0.044 41.836 42.059 -0.444 0.000 0.893 159 L HN 0.390 nan 8.230 nan 0.000 0.432 160 Y N -1.499 118.896 120.300 0.157 0.000 2.536 160 Y HA 0.557 5.107 4.550 -0.000 0.000 0.347 160 Y C 0.234 176.171 175.900 0.062 0.000 1.000 160 Y CA -0.658 57.548 58.100 0.177 0.000 1.051 160 Y CB 1.749 40.379 38.460 0.284 0.000 1.259 160 Y HN 0.017 nan 8.280 nan 0.000 0.468 161 T N -1.867 112.673 114.554 -0.023 0.000 2.816 161 T HA 0.243 4.593 4.350 -0.000 0.000 0.299 161 T C -1.013 173.108 174.700 -0.965 0.000 1.230 161 T CA -1.132 60.635 62.100 -0.555 0.000 1.007 161 T CB 1.582 70.289 68.868 -0.269 0.000 1.289 161 T HN 0.513 nan 8.240 nan 0.000 0.508 162 N N 0.862 118.876 118.700 -1.144 0.000 2.971 162 N HA 0.475 5.215 4.740 -0.000 0.000 0.294 162 N C 0.436 175.756 175.510 -0.317 0.000 1.210 162 N CA 1.152 53.786 53.050 -0.694 0.000 1.157 162 N CB -0.749 37.543 38.487 -0.325 0.000 1.450 162 N HN 1.132 nan 8.380 nan 0.000 0.527 163 G N 1.703 110.354 108.800 -0.249 0.000 2.441 163 G HA2 0.045 4.004 3.960 -0.000 0.000 0.222 163 G HA3 0.045 4.004 3.960 -0.000 0.000 0.222 163 G C -3.119 171.741 174.900 -0.067 0.000 1.254 163 G CA -0.639 44.390 45.100 -0.119 0.000 0.959 163 G HN 0.279 nan 8.290 nan 0.000 0.474 164 P HA 0.468 nan 4.420 nan 0.000 0.277 164 P C -0.421 176.878 177.300 -0.000 0.000 1.276 164 P CA 0.134 63.222 63.100 -0.020 0.000 0.788 164 P CB 1.634 33.311 31.700 -0.038 0.000 1.114 165 S N -1.364 114.343 115.700 0.012 0.000 2.536 165 S HA 0.263 4.733 4.470 -0.000 0.000 0.298 165 S C 1.067 175.619 174.600 -0.081 0.000 1.083 165 S CA -0.836 57.391 58.200 0.045 0.000 0.995 165 S CB 0.900 64.260 63.200 0.267 0.000 1.058 165 S HN 0.456 nan 8.310 nan 0.000 0.488 166 K N 1.672 121.932 120.400 -0.234 0.000 2.439 166 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 166 K C -0.636 175.730 176.600 -0.389 0.000 1.041 166 K CA 0.727 56.782 56.287 -0.387 0.000 0.970 166 K CB -0.253 31.901 32.500 -0.577 0.000 0.773 166 K HN 0.546 nan 8.250 nan 0.000 0.479 167 Y N 1.314 121.671 120.300 0.095 0.000 2.360 167 Y HA 0.229 4.779 4.550 -0.000 0.000 0.337 167 Y C 1.237 177.143 175.900 0.009 0.000 1.039 167 Y CA -1.307 56.869 58.100 0.128 0.000 1.109 167 Y CB 1.625 40.250 38.460 0.275 0.000 1.201 167 Y HN -0.123 nan 8.280 nan 0.000 0.458 168 E N 0.896 121.187 120.200 0.152 0.000 2.086 168 E HA -0.019 4.330 4.350 -0.000 0.000 0.190 168 E C 0.371 176.955 176.600 -0.027 0.000 0.975 168 E CA 1.122 57.505 56.400 -0.028 0.000 0.813 168 E CB 0.314 30.026 29.700 0.020 0.000 0.768 168 E HN 0.794 nan 8.360 nan 0.000 0.457 169 T N -2.973 111.728 114.554 0.246 0.000 2.865 169 T HA 0.756 5.106 4.350 -0.000 0.000 0.294 169 T C -0.036 174.986 174.700 0.536 0.000 1.119 169 T CA -0.397 61.955 62.100 0.420 0.000 1.007 169 T CB 2.491 71.504 68.868 0.242 0.000 1.225 169 T HN 0.099 nan 8.240 nan 0.000 0.515 170 G N 0.353 109.428 108.800 0.457 0.000 2.442 170 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 170 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 170 G C -1.854 172.953 174.900 -0.156 0.000 1.564 170 G CA -0.592 44.571 45.100 0.105 0.000 0.828 170 G HN 1.584 nan 8.290 nan 0.000 0.571 171 Y N -0.683 119.166 120.300 -0.752 0.000 2.656 171 Y HA 0.805 5.355 4.550 -0.000 0.000 0.334 171 Y C -1.449 173.913 175.900 -0.897 0.000 1.179 171 Y CA -1.668 55.937 58.100 -0.826 0.000 1.050 171 Y CB 1.553 39.867 38.460 -0.245 0.000 1.308 171 Y HN 0.754 nan 8.280 nan 0.000 0.456 172 I N 2.881 123.200 120.570 -0.419 0.000 2.404 172 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 172 I C -1.250 174.819 176.117 -0.079 0.000 0.992 172 I CA -0.905 60.213 61.300 -0.304 0.000 1.149 172 I CB 1.393 39.389 38.000 -0.006 0.000 1.315 172 I HN 0.808 nan 8.210 nan 0.000 0.446 173 K N 7.188 127.430 120.400 -0.265 0.000 2.323 173 K HA 0.439 4.759 4.320 -0.000 0.000 0.259 173 K C -1.849 174.470 176.600 -0.468 0.000 0.947 173 K CA -0.513 55.697 56.287 -0.128 0.000 0.819 173 K CB 1.087 33.636 32.500 0.081 0.000 1.109 173 K HN 0.444 nan 8.250 nan 0.000 0.429 174 F N 4.596 124.262 119.950 -0.474 0.000 2.420 174 F HA 0.392 4.919 4.527 -0.000 0.000 0.342 174 F C -0.033 175.539 175.800 -0.380 0.000 1.113 174 F CA -0.831 56.829 58.000 -0.567 0.000 1.059 174 F CB 1.053 39.369 39.000 -1.139 0.000 1.128 174 F HN 0.324 nan 8.300 nan 0.000 0.475 175 I N 5.817 126.341 120.570 -0.077 0.000 2.555 175 I HA 0.272 4.442 4.170 -0.000 0.000 0.275 175 I C -2.264 173.870 176.117 0.029 0.000 1.082 175 I CA -2.118 59.172 61.300 -0.017 0.000 1.167 175 I CB 0.287 38.265 38.000 -0.037 0.000 1.312 175 I HN 0.265 nan 8.210 nan 0.000 0.493 176 P HA 0.192 nan 4.420 nan 0.000 0.273 176 P C 0.843 178.181 177.300 0.063 0.000 1.250 176 P CA -0.189 62.969 63.100 0.097 0.000 0.793 176 P CB 0.871 32.665 31.700 0.158 0.000 1.011 177 K N 0.931 121.361 120.400 0.050 0.000 1.970 177 K HA -0.184 4.136 4.320 -0.000 0.000 0.225 177 K C 1.637 178.258 176.600 0.035 0.000 1.045 177 K CA 2.436 58.743 56.287 0.034 0.000 1.002 177 K CB -2.230 30.287 32.500 0.028 0.000 0.743 177 K HN 0.774 nan 8.250 nan 0.000 0.445 178 N N 0.733 119.455 118.700 0.036 0.000 2.908 178 N HA 0.508 5.248 4.740 -0.000 0.000 0.316 178 N C -0.123 175.411 175.510 0.041 0.000 1.619 178 N CA 0.621 53.690 53.050 0.033 0.000 1.045 178 N CB 0.123 38.624 38.487 0.023 0.000 1.357 178 N HN 1.006 nan 8.380 nan 0.000 0.501 179 K N -0.705 119.730 120.400 0.058 0.000 2.533 179 K HA 0.911 5.231 4.320 -0.000 0.000 0.272 179 K C -0.091 176.565 176.600 0.093 0.000 0.985 179 K CA -0.007 56.322 56.287 0.070 0.000 0.876 179 K CB -0.197 32.352 32.500 0.083 0.000 1.452 179 K HN 0.976 nan 8.250 nan 0.000 0.439 180 E N 0.838 121.095 120.200 0.095 0.000 2.415 180 E HA 0.437 4.787 4.350 -0.000 0.000 0.263 180 E C 0.604 177.331 176.600 0.212 0.000 0.995 180 E CA 0.168 56.638 56.400 0.117 0.000 0.915 180 E CB -0.336 29.416 29.700 0.086 0.000 0.951 180 E HN 1.444 nan 8.360 nan 0.000 0.449 181 S N 0.677 116.490 115.700 0.189 0.000 2.600 181 S HA 0.715 5.184 4.470 -0.000 0.000 0.265 181 S C 0.097 174.895 174.600 0.331 0.000 1.325 181 S CA 0.012 58.337 58.200 0.210 0.000 1.002 181 S CB -0.039 63.230 63.200 0.115 0.000 0.921 181 S HN 1.290 nan 8.310 nan 0.000 0.554 182 F N -2.056 117.952 119.950 0.097 0.000 2.662 182 F HA 0.861 5.387 4.527 -0.000 0.000 0.312 182 F C -1.172 174.685 175.800 0.095 0.000 1.113 182 F CA -1.458 56.551 58.000 0.014 0.000 0.951 182 F CB 1.066 39.977 39.000 -0.149 0.000 1.344 182 F HN 0.843 nan 8.300 nan 0.000 0.462 183 W N 0.517 121.820 121.300 0.004 0.000 3.062 183 W HA 0.770 5.429 4.660 -0.000 0.000 0.336 183 W C -2.762 173.780 176.519 0.038 0.000 1.224 183 W CA -2.063 55.243 57.345 -0.064 0.000 1.159 183 W CB 1.070 30.555 29.460 0.042 0.000 1.454 183 W HN 0.641 nan 8.180 nan 0.000 0.569 184 F N 1.637 121.895 119.950 0.513 0.000 2.529 184 F HA 0.157 4.684 4.527 -0.000 0.000 0.320 184 F C 0.367 176.462 175.800 0.492 0.000 1.118 184 F CA -0.991 57.204 58.000 0.326 0.000 0.915 184 F CB 1.977 41.180 39.000 0.339 0.000 1.161 184 F HN 0.131 nan 8.300 nan 0.000 0.445 185 D N 2.907 123.688 120.400 0.635 0.000 2.308 185 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 185 D C 0.642 177.275 176.300 0.555 0.000 1.127 185 D CA 0.119 54.431 54.000 0.520 0.000 0.876 185 D CB 0.823 41.823 40.800 0.334 0.000 1.176 185 D HN 0.514 nan 8.370 nan 0.000 0.446 186 F N 2.040 122.112 119.950 0.202 0.000 2.407 186 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 186 F C 0.691 176.335 175.800 -0.261 0.000 1.097 186 F CA 0.230 58.177 58.000 -0.088 0.000 1.422 186 F CB 0.266 38.965 39.000 -0.503 0.000 1.067 186 F HN 0.207 nan 8.300 nan 0.000 0.539 187 F N 0.466 120.718 119.950 0.503 0.000 2.508 187 F HA 0.377 4.904 4.527 -0.000 0.000 0.325 187 F C -2.082 173.917 175.800 0.332 0.000 1.090 187 F CA -2.760 55.419 58.000 0.298 0.000 0.945 187 F CB 1.103 40.272 39.000 0.282 0.000 1.156 187 F HN -0.354 nan 8.300 nan 0.000 0.463 188 P HA 0.192 nan 4.420 nan 0.000 0.293 188 P C -1.039 176.280 177.300 0.031 0.000 1.304 188 P CA -0.475 62.677 63.100 0.085 0.000 0.767 188 P CB 1.001 32.248 31.700 -0.755 0.000 1.247 189 E N -0.055 120.101 120.200 -0.073 0.000 2.349 189 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 189 E C -1.674 174.952 176.600 0.044 0.000 1.088 189 E CA -1.545 54.749 56.400 -0.177 0.000 0.899 189 E CB -0.413 29.197 29.700 -0.149 0.000 1.044 189 E HN 0.292 nan 8.360 nan 0.000 0.420 190 P HA -0.218 nan 4.420 nan 0.000 0.219 190 P C -0.383 177.040 177.300 0.206 0.000 1.158 190 P CA 1.610 64.775 63.100 0.108 0.000 0.895 190 P CB 0.242 31.976 31.700 0.056 0.000 0.792 191 E N -1.086 119.227 120.200 0.189 0.000 2.176 191 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 191 E C -0.561 176.210 176.600 0.285 0.000 0.893 191 E CA -0.671 55.840 56.400 0.186 0.000 0.761 191 E CB 1.128 30.878 29.700 0.083 0.000 1.133 191 E HN 0.074 nan 8.360 nan 0.000 0.409 192 F N -0.554 119.425 119.950 0.048 0.000 2.779 192 F HA 0.666 5.192 4.527 -0.000 0.000 0.316 192 F C -0.945 174.898 175.800 0.071 0.000 1.164 192 F CA -0.912 57.129 58.000 0.068 0.000 0.924 192 F CB 1.421 40.479 39.000 0.096 0.000 1.348 192 F HN 0.243 nan 8.300 nan 0.000 0.467 193 T N -2.066 112.509 114.554 0.035 0.000 2.906 193 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 193 T C -0.005 174.812 174.700 0.195 0.000 1.075 193 T CA -0.663 61.398 62.100 -0.067 0.000 1.005 193 T CB 2.082 70.959 68.868 0.015 0.000 1.136 193 T HN 0.840 nan 8.240 nan 0.000 0.498 194 Q N 0.811 120.688 119.800 0.128 0.000 2.084 194 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 194 Q C 2.506 178.489 176.000 -0.028 0.000 0.978 194 Q CA 1.840 57.754 55.803 0.184 0.000 0.844 194 Q CB -0.312 28.527 28.738 0.168 0.000 0.898 194 Q HN 0.909 nan 8.270 nan 0.000 0.426 195 S N 0.738 116.199 115.700 -0.399 0.000 2.368 195 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 195 S C 2.255 176.820 174.600 -0.057 0.000 1.030 195 S CA 1.407 59.218 58.200 -0.648 0.000 0.999 195 S CB -0.512 62.224 63.200 -0.772 0.000 0.844 195 S HN 0.402 nan 8.310 nan 0.000 0.459 196 K N 0.933 121.339 120.400 0.011 0.000 2.025 196 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 196 K C 1.979 178.604 176.600 0.042 0.000 1.049 196 K CA 1.485 57.799 56.287 0.045 0.000 0.933 196 K CB -1.830 30.730 32.500 0.101 0.000 0.714 196 K HN 0.635 nan 8.250 nan 0.000 0.438 197 Y N 0.986 121.323 120.300 0.062 0.000 2.181 197 Y HA -0.026 4.523 4.550 -0.000 0.000 0.288 197 Y C 1.909 177.757 175.900 -0.087 0.000 1.146 197 Y CA 1.623 59.739 58.100 0.026 0.000 1.164 197 Y CB -0.194 38.326 38.460 0.100 0.000 0.982 197 Y HN 0.115 nan 8.280 nan 0.000 0.515 198 L N 0.490 121.704 121.223 -0.014 0.000 2.633 198 L HA -0.187 4.153 4.340 -0.000 0.000 0.235 198 L C 1.917 178.557 176.870 -0.383 0.000 1.163 198 L CA 0.427 55.237 54.840 -0.051 0.000 0.859 198 L CB -0.502 41.815 42.059 0.429 0.000 0.973 198 L HN 0.414 nan 8.230 nan 0.000 0.451 199 M N -0.091 119.115 119.600 -0.657 0.000 2.549 199 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 199 M C 2.120 178.025 176.300 -0.659 0.000 1.076 199 M CA 1.242 56.006 55.300 -0.894 0.000 1.090 199 M CB -0.368 31.852 32.600 -0.632 0.000 1.418 199 M HN 0.410 nan 8.290 nan 0.000 0.486 200 I N -3.030 117.061 120.570 -0.797 0.000 2.850 200 I HA -0.211 3.959 4.170 -0.000 0.000 0.266 200 I C 0.941 176.609 176.117 -0.749 0.000 1.257 200 I CA 1.335 62.082 61.300 -0.921 0.000 1.465 200 I CB -0.675 36.428 38.000 -1.494 0.000 1.091 200 I HN 0.145 nan 8.210 nan 0.000 0.467 201 Y N 1.022 121.143 120.300 -0.298 0.000 2.467 201 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 201 Y C 2.218 178.111 175.900 -0.011 0.000 1.155 201 Y CA -0.634 57.410 58.100 -0.092 0.000 1.249 201 Y CB -0.348 38.132 38.460 0.032 0.000 1.146 201 Y HN 0.101 nan 8.280 nan 0.000 0.524 202 K N 1.196 121.599 120.400 0.005 0.000 2.147 202 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 202 K C 1.399 178.043 176.600 0.074 0.000 1.049 202 K CA 1.838 58.163 56.287 0.064 0.000 0.936 202 K CB -0.041 32.394 32.500 -0.108 0.000 0.722 202 K HN 0.341 nan 8.250 nan 0.000 0.446 203 D N -0.055 120.355 120.400 0.017 0.000 2.371 203 D HA -0.188 4.452 4.640 -0.000 0.000 0.221 203 D C 0.225 176.551 176.300 0.043 0.000 0.986 203 D CA 0.568 54.574 54.000 0.010 0.000 0.899 203 D CB -0.581 40.187 40.800 -0.053 0.000 0.902 203 D HN 0.216 nan 8.370 nan 0.000 0.530 204 N N 0.172 118.919 118.700 0.079 0.000 2.708 204 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 204 N C -0.903 174.641 175.510 0.058 0.000 1.097 204 N CA 0.910 54.005 53.050 0.076 0.000 0.710 204 N CB -1.297 37.236 38.487 0.078 0.000 1.032 204 N HN 0.388 nan 8.380 nan 0.000 0.551 205 E N 0.380 120.597 120.200 0.029 0.000 2.585 205 E HA 0.065 4.415 4.350 -0.000 0.000 0.252 205 E C 0.032 176.650 176.600 0.029 0.000 0.981 205 E CA 0.784 57.163 56.400 -0.034 0.000 0.943 205 E CB 0.243 29.835 29.700 -0.180 0.000 0.923 205 E HN 0.340 nan 8.360 nan 0.000 0.486 206 T N 2.270 116.846 114.554 0.036 0.000 2.918 206 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 206 T C -0.056 174.688 174.700 0.072 0.000 1.026 206 T CA -0.988 61.147 62.100 0.057 0.000 1.031 206 T CB 0.763 69.670 68.868 0.067 0.000 1.046 206 T HN 0.318 nan 8.240 nan 0.000 0.479 207 L N 1.155 122.424 121.223 0.077 0.000 2.309 207 L HA 0.541 4.881 4.340 -0.000 0.000 0.261 207 L C -0.432 176.476 176.870 0.063 0.000 1.021 207 L CA -1.285 53.611 54.840 0.092 0.000 0.823 207 L CB 1.992 44.129 42.059 0.130 0.000 1.366 207 L HN 0.704 nan 8.230 nan 0.000 0.423 208 D N 0.373 120.809 120.400 0.059 0.000 2.365 208 D HA 0.060 4.700 4.640 -0.000 0.000 0.237 208 D C 1.049 177.370 176.300 0.035 0.000 1.190 208 D CA -0.083 53.940 54.000 0.038 0.000 0.867 208 D CB 1.471 42.291 40.800 0.033 0.000 1.050 208 D HN 0.610 nan 8.370 nan 0.000 0.491 209 S N 3.425 119.140 115.700 0.025 0.000 2.419 209 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 209 S C 1.581 176.188 174.600 0.011 0.000 1.019 209 S CA 1.067 59.279 58.200 0.020 0.000 0.982 209 S CB -0.179 63.027 63.200 0.009 0.000 0.789 209 S HN 0.561 nan 8.310 nan 0.000 0.490 210 N N 2.099 120.805 118.700 0.010 0.000 2.300 210 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 210 N C 0.747 176.258 175.510 0.002 0.000 1.016 210 N CA 1.481 54.534 53.050 0.004 0.000 0.876 210 N CB -0.070 38.420 38.487 0.005 0.000 0.979 210 N HN 0.614 nan 8.380 nan 0.000 0.432 211 T N -2.135 112.425 114.554 0.009 0.000 3.438 211 T HA 0.558 4.908 4.350 -0.000 0.000 0.244 211 T C -0.713 173.995 174.700 0.015 0.000 1.269 211 T CA -0.734 61.371 62.100 0.008 0.000 1.371 211 T CB -0.040 68.835 68.868 0.011 0.000 1.002 211 T HN -0.108 nan 8.240 nan 0.000 0.637 212 S N 1.312 117.017 115.700 0.009 0.000 2.548 212 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 212 S C -0.832 173.752 174.600 -0.026 0.000 1.129 212 S CA -0.905 57.305 58.200 0.017 0.000 0.931 212 S CB 2.148 65.385 63.200 0.062 0.000 1.068 212 S HN 0.614 nan 8.310 nan 0.000 0.480 213 Q N 1.534 121.303 119.800 -0.052 0.000 2.257 213 Q HA 0.658 4.998 4.340 -0.000 0.000 0.262 213 Q C -0.991 174.885 176.000 -0.207 0.000 0.997 213 Q CA -0.666 55.065 55.803 -0.120 0.000 0.873 213 Q CB 2.011 30.682 28.738 -0.112 0.000 1.312 213 Q HN 0.563 nan 8.270 nan 0.000 0.450 214 I N 1.506 121.901 120.570 -0.293 0.000 2.478 214 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 214 I C -0.743 175.098 176.117 -0.460 0.000 1.042 214 I CA -0.394 60.634 61.300 -0.455 0.000 1.067 214 I CB 1.877 39.603 38.000 -0.457 0.000 1.233 214 I HN 0.501 nan 8.210 nan 0.000 0.431 215 E N 5.255 125.151 120.200 -0.506 0.000 2.222 215 E HA 0.652 5.002 4.350 -0.000 0.000 0.267 215 E C -1.339 174.827 176.600 -0.725 0.000 0.884 215 E CA -0.812 55.234 56.400 -0.591 0.000 0.764 215 E CB 3.410 32.807 29.700 -0.506 0.000 1.169 215 E HN 0.206 nan 8.360 nan 0.000 0.413 216 V N 3.153 122.565 119.914 -0.838 0.000 2.540 216 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 216 V C -1.402 174.086 176.094 -1.009 0.000 1.035 216 V CA -0.817 61.020 62.300 -0.771 0.000 0.873 216 V CB 0.896 32.486 31.823 -0.388 0.000 0.992 216 V HN 0.586 nan 8.190 nan 0.000 0.428 217 Y N 5.098 124.924 120.300 -0.790 0.000 2.326 217 Y HA 0.752 5.302 4.550 -0.000 0.000 0.331 217 Y C -0.170 175.400 175.900 -0.549 0.000 0.962 217 Y CA -0.651 57.028 58.100 -0.702 0.000 1.167 217 Y CB 1.639 39.526 38.460 -0.956 0.000 1.148 217 Y HN 0.431 nan 8.280 nan 0.000 0.463 218 L N 2.579 123.678 121.223 -0.207 0.000 2.333 218 L HA 0.886 5.225 4.340 -0.000 0.000 0.263 218 L C -0.375 176.474 176.870 -0.036 0.000 1.014 218 L CA -1.049 53.689 54.840 -0.170 0.000 0.820 218 L CB 2.723 44.509 42.059 -0.455 0.000 1.352 218 L HN 0.616 nan 8.230 nan 0.000 0.421 219 T N -2.751 111.850 114.554 0.077 0.000 2.916 219 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 219 T C -0.269 174.575 174.700 0.240 0.000 1.031 219 T CA -0.636 61.540 62.100 0.126 0.000 0.993 219 T CB 1.772 70.701 68.868 0.101 0.000 1.045 219 T HN 0.737 nan 8.240 nan 0.000 0.454 220 T N 0.000 114.692 114.554 0.230 0.000 3.816 220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 220 T CA 0.000 62.237 62.100 0.228 0.000 1.349 220 T CB 0.000 68.971 68.868 0.171 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658