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_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 0.000 176.095 176.000 0.159 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 2 Q N 1.945 121.843 119.800 0.163 0.000 2.318 2 Q HA 0.366 4.706 4.340 -0.000 0.000 0.222 2 Q C -0.445 175.680 176.000 0.208 0.000 1.003 2 Q CA 0.168 56.056 55.803 0.141 0.000 0.936 2 Q CB 0.283 nan 28.738 nan 0.000 1.204 2 Q HN 0.656 nan 8.270 nan 0.000 0.524 3 D N 2.012 122.413 120.400 0.002 0.000 2.506 3 D HA 0.191 4.830 4.640 -0.000 0.000 0.234 3 D C -1.787 174.235 176.300 -0.463 0.000 1.143 3 D CA -0.223 53.584 54.000 -0.322 0.000 0.871 3 D CB 0.598 41.204 40.800 -0.323 0.000 1.190 3 D HN 0.522 nan 8.370 nan 0.000 0.459 4 P HA 0.074 nan 4.420 nan 0.000 0.271 4 P C -0.633 176.365 177.300 -0.503 0.000 1.244 4 P CA -0.268 62.308 63.100 -0.873 0.000 0.793 4 P CB 0.709 31.349 31.700 -1.765 0.000 0.984 5 D N -0.203 120.019 120.400 -0.297 0.000 2.252 5 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 5 D C -1.787 174.426 176.300 -0.145 0.000 1.009 5 D CA -2.608 51.285 54.000 -0.178 0.000 0.870 5 D CB 1.090 41.832 40.800 -0.097 0.000 1.251 5 D HN -0.022 nan 8.370 nan 0.000 0.460 6 P HA -0.203 nan 4.420 nan 0.000 0.218 6 P C 1.004 178.290 177.300 -0.022 0.000 1.154 6 P CA 1.770 64.841 63.100 -0.050 0.000 0.872 6 P CB 0.030 31.712 31.700 -0.030 0.000 0.790 7 S N -1.626 114.064 115.700 -0.017 0.000 2.515 7 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 7 S C 1.596 176.211 174.600 0.024 0.000 0.987 7 S CA 0.669 58.876 58.200 0.011 0.000 0.936 7 S CB -0.895 62.312 63.200 0.011 0.000 0.766 7 S HN 0.300 nan 8.310 nan 0.000 0.528 8 Q N 0.230 120.025 119.800 -0.009 0.000 2.319 8 Q HA 0.395 4.735 4.340 -0.000 0.000 0.202 8 Q C -0.313 175.677 176.000 -0.016 0.000 0.896 8 Q CA -0.007 55.802 55.803 0.010 0.000 0.942 8 Q CB 0.257 28.997 28.738 0.004 0.000 1.083 8 Q HN 0.523 nan 8.270 nan 0.000 0.510 9 L N 0.995 122.205 121.223 -0.022 0.000 2.309 9 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 9 L C -0.158 176.786 176.870 0.124 0.000 1.036 9 L CA -0.703 54.137 54.840 0.000 0.000 0.806 9 L CB 1.092 43.171 42.059 0.034 0.000 1.220 9 L HN 0.181 nan 8.230 nan 0.000 0.429 10 H N 2.446 121.651 119.070 0.226 0.000 2.764 10 H HA 0.205 4.761 4.556 -0.001 0.000 0.341 10 H C -0.387 175.038 175.328 0.162 0.000 1.072 10 H CA -0.511 55.656 56.048 0.199 0.000 1.444 10 H CB 0.700 30.612 29.762 0.250 0.000 1.458 10 H HN 0.389 nan 8.280 nan 0.000 0.572 11 R N 1.270 121.880 120.500 0.184 0.000 2.254 11 R HA 0.050 4.390 4.340 -0.000 0.000 0.318 11 R C 1.103 177.321 176.300 -0.136 0.000 1.031 11 R CA -0.152 55.952 56.100 0.007 0.000 0.905 11 R CB 1.168 31.475 30.300 0.011 0.000 1.050 11 R HN 0.753 nan 8.270 nan 0.000 0.456 12 S N 1.040 116.459 115.700 -0.468 0.000 2.402 12 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 12 S C 1.816 176.276 174.600 -0.233 0.000 1.021 12 S CA 1.312 59.159 58.200 -0.589 0.000 0.974 12 S CB -0.188 62.296 63.200 -1.193 0.000 0.800 12 S HN 0.670 nan 8.310 nan 0.000 0.484 13 S N 1.058 116.656 115.700 -0.171 0.000 2.500 13 S HA 0.099 4.569 4.470 -0.000 0.000 0.239 13 S C 1.454 176.030 174.600 -0.040 0.000 0.989 13 S CA 0.484 58.634 58.200 -0.084 0.000 0.951 13 S CB -0.487 62.675 63.200 -0.064 0.000 0.759 13 S HN 0.360 nan 8.310 nan 0.000 0.523 14 L N 1.389 122.591 121.223 -0.034 0.000 2.567 14 L HA 0.387 4.727 4.340 -0.000 0.000 0.225 14 L C 0.138 177.021 176.870 0.023 0.000 1.119 14 L CA 0.200 55.040 54.840 0.001 0.000 0.871 14 L CB 0.000 42.066 42.059 0.011 0.000 1.036 14 L HN 0.189 nan 8.230 nan 0.000 0.459 15 V N 0.412 120.339 119.914 0.021 0.000 2.408 15 V HA 0.126 4.246 4.120 -0.000 0.000 0.267 15 V C 1.606 177.760 176.094 0.100 0.000 1.047 15 V CA -0.459 61.889 62.300 0.080 0.000 0.937 15 V CB 1.119 32.981 31.823 0.066 0.000 0.999 15 V HN 0.179 nan 8.190 nan 0.000 0.472 16 K N 3.745 124.217 120.400 0.120 0.000 2.002 16 K HA -0.070 4.249 4.320 -0.000 0.000 0.209 16 K C 0.822 177.489 176.600 0.113 0.000 1.048 16 K CA 1.520 57.863 56.287 0.094 0.000 0.930 16 K CB 0.098 32.645 32.500 0.077 0.000 0.714 16 K HN 0.606 nan 8.250 nan 0.000 0.438 17 N N 1.932 120.738 118.700 0.177 0.000 2.839 17 N HA -0.003 4.737 4.740 -0.000 0.000 0.314 17 N C 0.686 176.373 175.510 0.295 0.000 1.449 17 N CA -0.056 53.101 53.050 0.178 0.000 1.050 17 N CB 0.607 39.148 38.487 0.090 0.000 1.364 17 N HN 0.037 nan 8.380 nan 0.000 0.512 18 L N 1.102 122.457 121.223 0.219 0.000 2.349 18 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 18 L C 1.638 178.563 176.870 0.092 0.000 1.130 18 L CA 1.732 56.671 54.840 0.165 0.000 0.791 18 L CB -0.152 41.971 42.059 0.108 0.000 0.918 18 L HN 0.180 nan 8.230 nan 0.000 0.444 19 Q N -0.958 118.872 119.800 0.050 0.000 2.170 19 Q HA -0.140 4.199 4.340 -0.000 0.000 0.203 19 Q C 1.784 177.694 176.000 -0.151 0.000 0.976 19 Q CA 1.490 57.207 55.803 -0.143 0.000 0.858 19 Q CB -0.738 27.925 28.738 -0.125 0.000 0.907 19 Q HN 0.475 nan 8.270 nan 0.000 0.433 20 N N -0.000 118.818 118.700 0.198 0.000 2.520 20 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 20 N C 1.043 176.716 175.510 0.271 0.000 1.068 20 N CA 0.746 54.011 53.050 0.359 0.000 0.911 20 N CB 0.130 38.814 38.487 0.329 0.000 0.961 20 N HN 0.281 nan 8.380 nan 0.000 0.446 21 I N -0.339 120.275 120.570 0.074 0.000 2.494 21 I HA -0.155 4.015 4.170 -0.000 0.000 0.250 21 I C 2.114 178.089 176.117 -0.236 0.000 1.112 21 I CA 0.458 61.645 61.300 -0.189 0.000 1.438 21 I CB -1.105 36.550 38.000 -0.575 0.000 1.111 21 I HN 0.056 nan 8.210 nan 0.000 0.431 22 Y N 1.828 121.888 120.300 -0.401 0.000 2.165 22 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 22 Y C 2.384 178.213 175.900 -0.118 0.000 1.155 22 Y CA 1.703 59.642 58.100 -0.269 0.000 1.164 22 Y CB -0.778 37.498 38.460 -0.307 0.000 0.978 22 Y HN 0.010 nan 8.280 nan 0.000 0.513 23 F N -0.205 119.753 119.950 0.012 0.000 2.171 23 F HA -0.234 4.293 4.527 -0.001 0.000 0.300 23 F C 2.178 177.928 175.800 -0.082 0.000 1.090 23 F CA 0.998 58.953 58.000 -0.075 0.000 1.293 23 F CB -0.408 38.641 39.000 0.082 0.000 1.013 23 F HN 0.058 nan 8.300 nan 0.000 0.486 24 L N -1.411 119.858 121.223 0.077 0.000 2.046 24 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 24 L C 1.690 178.444 176.870 -0.193 0.000 1.077 24 L CA 1.518 56.300 54.840 -0.097 0.000 0.747 24 L CB -0.696 41.203 42.059 -0.266 0.000 0.896 24 L HN 0.182 nan 8.230 nan 0.000 0.432 25 Y N -1.801 118.581 120.300 0.136 0.000 2.462 25 Y HA 0.038 4.588 4.550 -0.001 0.000 0.261 25 Y C 2.449 178.387 175.900 0.064 0.000 1.146 25 Y CA -0.040 58.176 58.100 0.194 0.000 1.283 25 Y CB 0.220 38.777 38.460 0.161 0.000 1.090 25 Y HN 0.080 nan 8.280 nan 0.000 0.526 26 E N 0.957 121.152 120.200 -0.007 0.000 2.166 26 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 26 E C 1.124 177.738 176.600 0.024 0.000 0.967 26 E CA 0.367 56.684 56.400 -0.139 0.000 0.840 26 E CB -0.011 29.249 29.700 -0.733 0.000 0.795 26 E HN 0.339 nan 8.360 nan 0.000 0.470 27 G N 1.140 109.978 108.800 0.063 0.000 2.572 27 G HA2 0.112 4.072 3.960 -0.000 0.000 0.261 27 G HA3 0.112 4.072 3.960 -0.000 0.000 0.261 27 G C -0.316 174.678 174.900 0.157 0.000 1.197 27 G CA -0.516 44.647 45.100 0.105 0.000 0.870 27 G HN 0.035 nan 8.290 nan 0.000 0.548 28 D N 1.100 121.554 120.400 0.090 0.000 2.423 28 D HA 0.161 4.801 4.640 -0.000 0.000 0.238 28 D C -1.543 174.666 176.300 -0.152 0.000 1.142 28 D CA -0.082 53.931 54.000 0.020 0.000 0.884 28 D CB 1.272 42.068 40.800 -0.006 0.000 1.199 28 D HN 0.165 nan 8.370 nan 0.000 0.438 29 P HA 0.134 nan 4.420 nan 0.000 0.281 29 P C -0.627 176.391 177.300 -0.470 0.000 1.281 29 P CA -0.634 62.071 63.100 -0.658 0.000 0.811 29 P CB 1.081 32.044 31.700 -1.228 0.000 1.154 30 V N 1.138 120.780 119.914 -0.453 0.000 2.364 30 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 30 V C -0.336 175.467 176.094 -0.484 0.000 1.036 30 V CA 0.084 62.185 62.300 -0.331 0.000 0.880 30 V CB 0.223 31.909 31.823 -0.228 0.000 0.991 30 V HN 0.843 nan 8.190 nan 0.000 0.460 31 T N 2.763 116.985 114.554 -0.552 0.000 2.848 31 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 31 T C -0.906 173.432 174.700 -0.604 0.000 0.995 31 T CA -0.576 61.216 62.100 -0.513 0.000 0.970 31 T CB 1.286 69.897 68.868 -0.428 0.000 0.976 31 T HN 0.804 nan 8.240 nan 0.000 0.441 32 H N 0.406 119.406 119.070 -0.118 0.000 2.865 32 H HA 0.532 5.087 4.556 -0.000 0.000 0.362 32 H C -0.758 174.527 175.328 -0.073 0.000 1.114 32 H CA -0.766 55.226 56.048 -0.093 0.000 1.208 32 H CB 1.695 31.383 29.762 -0.123 0.000 1.727 32 H HN 0.493 nan 8.280 nan 0.000 0.534 33 E N 1.862 122.094 120.200 0.053 0.000 2.175 33 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 33 E C -0.284 176.248 176.600 -0.114 0.000 0.969 33 E CA -0.616 55.777 56.400 -0.012 0.000 0.796 33 E CB 1.329 31.018 29.700 -0.018 0.000 1.104 33 E HN 0.684 nan 8.360 nan 0.000 0.395 34 N N 1.418 119.979 118.700 -0.231 0.000 2.584 34 N HA -0.212 4.528 4.740 -0.000 0.000 0.291 34 N C -1.237 174.223 175.510 -0.082 0.000 1.203 34 N CA 0.931 53.814 53.050 -0.279 0.000 0.735 34 N CB -0.742 37.367 38.487 -0.630 0.000 0.936 34 N HN 0.293 nan 8.380 nan 0.000 0.549 35 V N -1.940 117.972 119.914 -0.004 0.000 3.159 35 V HA 0.910 5.030 4.120 -0.000 0.000 0.308 35 V C -0.352 175.859 176.094 0.196 0.000 1.190 35 V CA -0.647 61.690 62.300 0.062 0.000 1.037 35 V CB 1.970 33.801 31.823 0.014 0.000 1.060 35 V HN 0.410 nan 8.190 nan 0.000 0.437 36 K N 0.971 121.529 120.400 0.263 0.000 2.464 36 K HA 0.642 4.962 4.320 -0.000 0.000 0.253 36 K C -0.105 176.546 176.600 0.084 0.000 0.933 36 K CA 0.305 56.754 56.287 0.269 0.000 0.801 36 K CB 1.820 34.395 32.500 0.124 0.000 1.271 36 K HN 1.806 nan 8.250 nan 0.000 0.430 37 S N 1.573 117.157 115.700 -0.193 0.000 2.571 37 S HA 0.013 4.483 4.470 -0.000 0.000 0.298 37 S C 0.779 175.183 174.600 -0.327 0.000 1.280 37 S CA 0.538 58.346 58.200 -0.654 0.000 1.052 37 S CB 0.301 63.263 63.200 -0.396 0.000 0.799 37 S HN 0.595 nan 8.310 nan 0.000 0.501 38 V N 3.314 123.021 119.914 -0.345 0.000 3.371 38 V HA 0.310 4.430 4.120 -0.000 0.000 0.246 38 V C 0.534 176.538 176.094 -0.150 0.000 1.303 38 V CA 0.691 62.883 62.300 -0.179 0.000 1.156 38 V CB 0.627 32.370 31.823 -0.134 0.000 0.929 38 V HN 0.928 nan 8.190 nan 0.000 0.459 39 D N -1.252 119.036 120.400 -0.187 0.000 2.825 39 D HA 0.407 5.047 4.640 -0.000 0.000 0.327 39 D C -1.507 174.706 176.300 -0.146 0.000 1.277 39 D CA -0.250 53.670 54.000 -0.133 0.000 0.950 39 D CB 2.388 43.126 40.800 -0.103 0.000 1.438 39 D HN 0.112 nan 8.370 nan 0.000 0.526 40 Q N 0.622 120.359 119.800 -0.105 0.000 2.503 40 Q HA 0.293 4.633 4.340 -0.000 0.000 0.268 40 Q C -1.277 174.678 176.000 -0.074 0.000 0.982 40 Q CA -0.518 55.226 55.803 -0.098 0.000 0.907 40 Q CB 1.694 30.383 28.738 -0.081 0.000 1.467 40 Q HN 0.345 nan 8.270 nan 0.000 0.394 41 L N 3.660 124.834 121.223 -0.081 0.000 2.416 41 L HA 0.496 4.835 4.340 -0.000 0.000 0.188 41 L C -0.525 176.321 176.870 -0.040 0.000 1.145 41 L CA 0.958 55.762 54.840 -0.059 0.000 0.826 41 L CB 0.339 42.357 42.059 -0.068 0.000 1.064 41 L HN 0.666 nan 8.230 nan 0.000 0.490 42 L N -0.132 121.056 121.223 -0.060 0.000 2.358 42 L HA 0.293 4.633 4.340 -0.000 0.000 0.268 42 L C 1.738 178.616 176.870 0.014 0.000 1.032 42 L CA 0.181 55.022 54.840 0.002 0.000 0.805 42 L CB 1.617 43.706 42.059 0.049 0.000 1.253 42 L HN 0.324 nan 8.230 nan 0.000 0.452 43 S N -0.730 115.035 115.700 0.108 0.000 2.419 43 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 43 S C 1.302 175.986 174.600 0.140 0.000 1.019 43 S CA 1.356 59.619 58.200 0.105 0.000 0.982 43 S CB -0.492 62.771 63.200 0.104 0.000 0.789 43 S HN 0.825 nan 8.310 nan 0.000 0.490 44 H N 1.036 120.126 119.070 0.032 0.000 2.520 44 H HA 0.416 4.973 4.556 0.002 0.000 0.284 44 H C -0.489 174.873 175.328 0.057 0.000 1.037 44 H CA -0.030 56.048 56.048 0.051 0.000 1.168 44 H CB -0.725 29.071 29.762 0.058 0.000 1.497 44 H HN 0.672 nan 8.280 nan 0.000 0.547 45 D N 0.319 120.564 120.400 -0.258 0.000 2.533 45 D HA 0.573 5.213 4.640 -0.000 0.000 0.247 45 D C -0.663 175.573 176.300 -0.107 0.000 1.056 45 D CA -0.906 52.961 54.000 -0.221 0.000 1.054 45 D CB 1.849 42.446 40.800 -0.339 0.000 1.400 45 D HN 0.106 nan 8.370 nan 0.000 0.533 46 L N -0.060 121.112 121.223 -0.085 0.000 2.431 46 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 46 L C -0.882 175.892 176.870 -0.161 0.000 0.978 46 L CA -0.982 53.784 54.840 -0.124 0.000 0.822 46 L CB 2.037 44.066 42.059 -0.051 0.000 1.310 46 L HN 0.420 nan 8.230 nan 0.000 0.409 47 I N 1.803 122.202 120.570 -0.286 0.000 2.441 47 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 47 I C -1.173 174.702 176.117 -0.403 0.000 0.994 47 I CA -0.596 60.574 61.300 -0.217 0.000 1.144 47 I CB 1.818 39.726 38.000 -0.152 0.000 1.314 47 I HN 0.389 nan 8.210 nan 0.000 0.445 48 Y N 3.156 123.398 120.300 -0.096 0.000 2.524 48 Y HA 0.250 4.799 4.550 -0.001 0.000 0.344 48 Y C 0.556 176.402 175.900 -0.091 0.000 1.012 48 Y CA -0.834 57.207 58.100 -0.097 0.000 1.068 48 Y CB 1.400 39.780 38.460 -0.134 0.000 1.249 48 Y HN 0.463 nan 8.280 nan 0.000 0.468 49 N N 2.418 121.150 118.700 0.053 0.000 3.331 49 N HA 0.283 5.023 4.740 -0.000 0.000 0.303 49 N C -1.242 174.258 175.510 -0.018 0.000 1.326 49 N CA -0.102 52.953 53.050 0.008 0.000 1.207 49 N CB 0.019 38.500 38.487 -0.010 0.000 1.477 49 N HN 0.453 nan 8.380 nan 0.000 0.541 50 V N -1.982 117.904 119.914 -0.046 0.000 3.103 50 V HA 0.730 4.850 4.120 -0.000 0.000 0.318 50 V C 0.093 176.140 176.094 -0.079 0.000 1.114 50 V CA -0.668 61.524 62.300 -0.179 0.000 1.020 50 V CB 1.688 33.094 31.823 -0.695 0.000 1.085 50 V HN 0.063 nan 8.190 nan 0.000 0.446 51 S N -0.563 115.063 115.700 -0.124 0.000 2.627 51 S HA 0.983 5.453 4.470 -0.000 0.000 0.283 51 S C -0.080 174.137 174.600 -0.638 0.000 1.127 51 S CA -0.028 57.914 58.200 -0.429 0.000 0.863 51 S CB 1.853 64.899 63.200 -0.258 0.000 1.121 51 S HN 1.585 nan 8.310 nan 0.000 0.479 52 G N 0.497 108.560 108.800 -1.228 0.000 2.645 52 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 52 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 52 G C -2.742 171.915 174.900 -0.404 0.000 1.415 52 G CA -1.051 43.629 45.100 -0.699 0.000 0.785 52 G HN 0.424 nan 8.290 nan 0.000 0.483 53 P HA -0.112 nan 4.420 nan 0.000 0.216 53 P C 1.043 178.310 177.300 -0.055 0.000 1.157 53 P CA 1.217 64.273 63.100 -0.073 0.000 0.880 53 P CB 0.271 31.956 31.700 -0.025 0.000 0.791 54 N N -2.107 116.627 118.700 0.057 0.000 2.235 54 N HA 0.107 4.847 4.740 -0.000 0.000 0.209 54 N C -0.214 175.478 175.510 0.303 0.000 1.122 54 N CA 0.061 53.157 53.050 0.077 0.000 0.845 54 N CB 0.233 38.598 38.487 -0.203 0.000 1.004 54 N HN 0.389 nan 8.380 nan 0.000 0.499 55 Y N -3.029 117.326 120.300 0.092 0.000 2.624 55 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 55 Y C -0.566 175.354 175.900 0.033 0.000 1.155 55 Y CA -1.024 57.126 58.100 0.084 0.000 1.046 55 Y CB 0.830 39.358 38.460 0.113 0.000 1.316 55 Y HN -0.321 nan 8.280 nan 0.000 0.457 56 D N 0.644 121.105 120.400 0.101 0.000 2.479 56 D HA 0.187 4.827 4.640 -0.000 0.000 0.216 56 D C -0.551 175.801 176.300 0.086 0.000 1.110 56 D CA 0.396 54.401 54.000 0.009 0.000 0.841 56 D CB 0.927 41.727 40.800 0.001 0.000 1.040 56 D HN 0.505 nan 8.370 nan 0.000 0.505 57 K N 0.659 121.177 120.400 0.198 0.000 2.498 57 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 57 K C -1.611 175.057 176.600 0.113 0.000 0.933 57 K CA -0.833 55.531 56.287 0.129 0.000 0.806 57 K CB 3.043 35.566 32.500 0.038 0.000 1.301 57 K HN -0.162 nan 8.250 nan 0.000 0.432 58 L N 2.184 123.426 121.223 0.030 0.000 2.385 58 L HA 0.496 4.835 4.340 -0.000 0.000 0.273 58 L C -1.207 175.615 176.870 -0.080 0.000 0.990 58 L CA -0.225 54.542 54.840 -0.122 0.000 0.821 58 L CB 1.512 43.486 42.059 -0.140 0.000 1.279 58 L HN 0.532 nan 8.230 nan 0.000 0.412 59 K N 2.436 122.725 120.400 -0.185 0.000 2.259 59 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 59 K C -1.354 175.130 176.600 -0.193 0.000 0.936 59 K CA -0.475 55.718 56.287 -0.156 0.000 0.810 59 K CB 1.809 34.191 32.500 -0.197 0.000 1.143 59 K HN 0.680 nan 8.250 nan 0.000 0.427 60 T N 2.541 117.026 114.554 -0.116 0.000 2.890 60 T HA 0.244 4.594 4.350 -0.000 0.000 0.295 60 T C -1.330 173.307 174.700 -0.105 0.000 0.993 60 T CA -0.620 61.406 62.100 -0.122 0.000 0.979 60 T CB 0.863 69.705 68.868 -0.043 0.000 0.967 60 T HN 0.615 nan 8.240 nan 0.000 0.441 61 E N 4.486 124.608 120.200 -0.130 0.000 2.194 61 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 61 E C -0.135 176.571 176.600 0.177 0.000 1.035 61 E CA -0.363 56.017 56.400 -0.033 0.000 0.836 61 E CB 1.254 31.000 29.700 0.078 0.000 1.070 61 E HN 0.553 nan 8.360 nan 0.000 0.401 62 L N 2.395 123.724 121.223 0.176 0.000 2.492 62 L HA 0.283 4.623 4.340 -0.000 0.000 0.263 62 L C 1.823 178.847 176.870 0.256 0.000 1.062 62 L CA -0.615 54.349 54.840 0.207 0.000 0.817 62 L CB 0.344 42.512 42.059 0.183 0.000 1.441 62 L HN 0.484 nan 8.230 nan 0.000 0.493 63 K N 0.104 120.613 120.400 0.183 0.000 2.074 63 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 63 K C 0.092 176.756 176.600 0.108 0.000 1.048 63 K CA 1.659 58.020 56.287 0.123 0.000 0.926 63 K CB 0.092 32.644 32.500 0.087 0.000 0.713 63 K HN 0.807 nan 8.250 nan 0.000 0.444 64 N N -3.223 115.563 118.700 0.143 0.000 3.356 64 N HA -0.095 4.645 4.740 -0.000 0.000 0.246 64 N C 0.063 175.661 175.510 0.146 0.000 1.480 64 N CA -0.550 52.569 53.050 0.114 0.000 0.877 64 N CB 0.442 38.956 38.487 0.044 0.000 1.431 64 N HN -0.010 nan 8.380 nan 0.000 0.500 65 Q N -0.123 119.744 119.800 0.112 0.000 2.170 65 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 65 Q C 1.451 177.491 176.000 0.066 0.000 0.976 65 Q CA 1.721 57.582 55.803 0.097 0.000 0.858 65 Q CB -0.138 28.642 28.738 0.070 0.000 0.907 65 Q HN 0.738 nan 8.270 nan 0.000 0.433 66 E N 0.827 121.056 120.200 0.048 0.000 2.058 66 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 66 E C 2.080 178.694 176.600 0.023 0.000 0.997 66 E CA 1.492 57.906 56.400 0.023 0.000 0.801 66 E CB -0.116 29.591 29.700 0.012 0.000 0.746 66 E HN 0.528 nan 8.360 nan 0.000 0.450 67 M N -0.100 119.539 119.600 0.066 0.000 2.200 67 M HA -0.082 4.397 4.480 -0.000 0.000 0.265 67 M C 2.129 178.542 176.300 0.188 0.000 1.066 67 M CA 1.529 56.895 55.300 0.111 0.000 1.127 67 M CB 0.011 32.728 32.600 0.195 0.000 1.379 67 M HN 0.202 nan 8.290 nan 0.000 0.420 68 A N 0.255 123.178 122.820 0.170 0.000 1.877 68 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 68 A C 2.142 179.798 177.584 0.120 0.000 1.186 68 A CA 2.273 54.413 52.037 0.172 0.000 0.620 68 A CB -1.496 17.574 19.000 0.117 0.000 0.822 68 A HN 0.676 nan 8.150 nan 0.000 0.443 69 T N -1.985 112.605 114.554 0.060 0.000 3.007 69 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 69 T C 1.623 176.313 174.700 -0.015 0.000 1.107 69 T CA 1.290 63.404 62.100 0.022 0.000 1.118 69 T CB -0.310 68.563 68.868 0.008 0.000 0.889 69 T HN 0.207 nan 8.240 nan 0.000 0.506 70 L N -0.102 121.081 121.223 -0.067 0.000 2.072 70 L HA 0.315 4.655 4.340 -0.000 0.000 0.205 70 L C 1.800 178.504 176.870 -0.277 0.000 1.079 70 L CA 1.518 56.220 54.840 -0.231 0.000 0.752 70 L CB -0.594 41.217 42.059 -0.413 0.000 0.906 70 L HN 0.269 nan 8.230 nan 0.000 0.436 71 F N -0.644 119.336 119.950 0.050 0.000 2.754 71 F HA 0.085 4.612 4.527 -0.001 0.000 0.297 71 F C 2.263 178.104 175.800 0.069 0.000 1.122 71 F CA 0.456 58.499 58.000 0.072 0.000 1.400 71 F CB -0.294 38.766 39.000 0.100 0.000 1.117 71 F HN 0.029 nan 8.300 nan 0.000 0.587 72 K N 0.888 121.393 120.400 0.175 0.000 2.049 72 K HA -0.260 4.060 4.320 -0.000 0.000 0.219 72 K C 0.857 177.494 176.600 0.063 0.000 1.056 72 K CA 2.455 58.791 56.287 0.082 0.000 0.946 72 K CB -0.189 32.328 32.500 0.029 0.000 0.723 72 K HN 0.149 nan 8.250 nan 0.000 0.453 73 D N 0.159 120.595 120.400 0.059 0.000 2.349 73 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 73 D C -0.029 176.322 176.300 0.085 0.000 1.063 73 D CA 0.316 54.347 54.000 0.052 0.000 0.847 73 D CB 0.360 41.177 40.800 0.027 0.000 0.933 73 D HN 0.282 nan 8.370 nan 0.000 0.513 74 K N 1.007 121.485 120.400 0.131 0.000 2.098 74 K HA 0.260 4.580 4.320 -0.000 0.000 0.244 74 K C 0.239 176.954 176.600 0.192 0.000 1.014 74 K CA -0.596 55.784 56.287 0.156 0.000 0.917 74 K CB 0.844 33.454 32.500 0.183 0.000 1.072 74 K HN -0.193 nan 8.250 nan 0.000 0.477 75 N N 1.696 120.509 118.700 0.187 0.000 2.439 75 N HA 0.163 4.902 4.740 -0.000 0.000 0.249 75 N C -0.481 175.165 175.510 0.226 0.000 1.003 75 N CA -0.238 52.927 53.050 0.191 0.000 0.942 75 N CB 1.249 39.849 38.487 0.188 0.000 1.115 75 N HN 0.352 nan 8.380 nan 0.000 0.505 76 V N -0.849 119.173 119.914 0.180 0.000 3.103 76 V HA 0.619 4.739 4.120 -0.000 0.000 0.318 76 V C -0.341 175.783 176.094 0.050 0.000 1.114 76 V CA -0.944 61.435 62.300 0.131 0.000 1.020 76 V CB 2.372 34.230 31.823 0.058 0.000 1.085 76 V HN 0.257 nan 8.190 nan 0.000 0.446 77 D N 1.202 121.628 120.400 0.043 0.000 2.256 77 D HA 0.648 5.288 4.640 -0.000 0.000 0.246 77 D C -0.684 175.583 176.300 -0.054 0.000 1.042 77 D CA 0.035 54.053 54.000 0.031 0.000 0.841 77 D CB 2.233 43.098 40.800 0.108 0.000 1.223 77 D HN 0.588 nan 8.370 nan 0.000 0.470 78 I N 1.908 122.439 120.570 -0.066 0.000 2.441 78 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 78 I C -1.094 175.006 176.117 -0.029 0.000 0.994 78 I CA -0.906 60.330 61.300 -0.106 0.000 1.144 78 I CB 1.648 39.533 38.000 -0.190 0.000 1.314 78 I HN 0.278 nan 8.210 nan 0.000 0.445 79 Y N 4.947 125.164 120.300 -0.138 0.000 2.325 79 Y HA 0.595 5.144 4.550 -0.001 0.000 0.336 79 Y C -0.306 175.491 175.900 -0.173 0.000 1.130 79 Y CA -0.431 57.585 58.100 -0.139 0.000 1.264 79 Y CB 1.369 39.769 38.460 -0.100 0.000 1.128 79 Y HN 0.599 nan 8.280 nan 0.000 0.469 80 G N 1.881 110.537 108.800 -0.240 0.000 2.708 80 G HA2 0.542 4.502 3.960 -0.000 0.000 0.289 80 G HA3 0.542 4.502 3.960 -0.000 0.000 0.289 80 G C -1.998 172.750 174.900 -0.253 0.000 1.416 80 G CA -0.860 44.134 45.100 -0.178 0.000 0.829 80 G HN 0.248 nan 8.290 nan 0.000 0.480 81 V N 1.650 121.483 119.914 -0.134 0.000 2.334 81 V HA 0.352 4.472 4.120 -0.000 0.000 0.267 81 V C -0.337 175.735 176.094 -0.038 0.000 1.040 81 V CA -0.596 61.647 62.300 -0.094 0.000 0.866 81 V CB 0.311 32.158 31.823 0.040 0.000 1.019 81 V HN 0.829 nan 8.190 nan 0.000 0.468 82 E N 5.008 125.117 120.200 -0.152 0.000 2.250 82 E HA 0.665 5.015 4.350 -0.000 0.000 0.269 82 E C -0.702 175.798 176.600 -0.166 0.000 1.018 82 E CA -0.706 55.534 56.400 -0.267 0.000 0.873 82 E CB 0.870 30.237 29.700 -0.555 0.000 1.134 82 E HN 0.637 nan 8.360 nan 0.000 0.403 83 Y N -1.796 118.290 120.300 -0.357 0.000 2.576 83 Y HA 0.578 5.127 4.550 -0.001 0.000 0.346 83 Y C -0.560 175.055 175.900 -0.476 0.000 1.018 83 Y CA -1.196 56.774 58.100 -0.217 0.000 1.050 83 Y CB 0.872 39.319 38.460 -0.021 0.000 1.280 83 Y HN 0.471 nan 8.280 nan 0.000 0.474 84 Y N -1.175 119.214 120.300 0.147 0.000 2.589 84 Y HA 0.178 4.728 4.550 0.000 0.000 0.271 84 Y C 0.862 176.876 175.900 0.191 0.000 1.107 84 Y CA -0.021 58.114 58.100 0.059 0.000 1.273 84 Y CB 0.039 38.523 38.460 0.040 0.000 1.266 84 Y HN 0.751 nan 8.280 nan 0.000 0.504 85 H N 2.643 121.901 119.070 0.314 0.000 2.848 85 H HA 0.182 4.738 4.556 0.000 0.000 0.317 85 H C 0.294 175.759 175.328 0.229 0.000 1.046 85 H CA 0.391 56.564 56.048 0.209 0.000 1.470 85 H CB 0.165 30.012 29.762 0.142 0.000 1.483 85 H HN 0.407 nan 8.280 nan 0.000 0.548 86 L N 3.568 124.772 121.223 -0.032 0.000 4.192 86 L HA -0.237 4.103 4.340 -0.000 0.000 0.403 86 L C 0.100 177.024 176.870 0.090 0.000 1.163 86 L CA 0.038 54.819 54.840 -0.098 0.000 0.937 86 L CB -2.172 39.704 42.059 -0.305 0.000 2.134 86 L HN 0.597 nan 8.230 nan 0.000 0.754 87 c N 1.288 119.937 118.600 0.081 0.000 2.250 87 c HA 0.650 5.220 4.570 -0.000 0.000 0.380 87 c C 1.147 175.218 174.090 -0.032 0.000 1.075 87 c CA 0.147 56.460 56.329 -0.027 0.000 1.577 87 c CB -0.869 41.515 42.510 -0.210 0.000 1.608 87 c HN 0.324 nan 8.230 nan 0.000 0.477 88 Y N 3.885 124.178 120.300 -0.013 0.000 2.393 88 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 88 Y C 0.391 176.269 175.900 -0.036 0.000 1.029 88 Y CA -0.546 57.546 58.100 -0.012 0.000 1.239 88 Y CB 0.646 39.107 38.460 0.001 0.000 1.170 88 Y HN 0.729 nan 8.280 nan 0.000 0.515 89 L N 2.914 124.116 121.223 -0.036 0.000 2.858 89 L HA 0.315 4.655 4.340 -0.000 0.000 0.251 89 L C 0.855 177.705 176.870 -0.034 0.000 1.149 89 L CA 0.673 55.484 54.840 -0.048 0.000 0.955 89 L CB 0.108 42.134 42.059 -0.055 0.000 1.289 89 L HN 0.998 nan 8.230 nan 0.000 0.542 90 S N -3.689 111.999 115.700 -0.020 0.000 2.928 90 S HA 0.466 4.935 4.470 -0.000 0.000 0.297 90 S C 0.588 175.184 174.600 -0.006 0.000 1.251 90 S CA 0.013 58.204 58.200 -0.015 0.000 1.189 90 S CB 0.486 63.678 63.200 -0.015 0.000 1.392 90 S HN -0.178 nan 8.310 nan 0.000 0.485 91 E N 0.004 120.201 120.200 -0.004 0.000 2.132 91 E HA 0.489 4.839 4.350 -0.000 0.000 0.193 91 E C 0.746 177.347 176.600 0.003 0.000 0.951 91 E CA 0.986 57.386 56.400 0.000 0.000 0.843 91 E CB -1.013 nan 29.700 nan 0.000 0.807 91 E HN 1.556 nan 8.360 nan 0.000 0.467 92 N N -1.762 116.939 118.700 0.001 0.000 2.425 92 N HA 0.728 5.468 4.740 -0.000 0.000 0.289 92 N C 0.148 175.659 175.510 0.002 0.000 1.074 92 N CA 0.394 53.446 53.050 0.003 0.000 0.905 92 N CB 1.522 nan 38.487 nan 0.000 1.586 92 N HN 1.126 nan 8.380 nan 0.000 0.490 93 A N 0.747 123.570 122.820 0.005 0.000 3.522 93 A HA 0.461 4.781 4.320 -0.000 0.000 0.113 93 A C 0.236 177.827 177.584 0.012 0.000 1.309 93 A CA 1.769 53.809 52.037 0.005 0.000 1.277 93 A CB -1.277 nan 19.000 nan 0.000 0.984 93 A HN 2.365 nan 8.150 nan 0.000 0.456 94 E N -1.529 118.680 120.200 0.016 0.000 8.435 94 E HA -0.219 4.131 4.350 -0.000 0.000 0.217 94 E C -0.338 176.288 176.600 0.043 0.000 1.449 94 E CA 0.646 57.063 56.400 0.029 0.000 2.520 94 E CB -0.985 28.735 29.700 0.033 0.000 1.364 94 E HN 1.385 nan 8.360 nan 0.000 0.460 95 R N -1.463 119.078 120.500 0.068 0.000 3.305 95 R HA -0.076 4.264 4.340 -0.000 0.000 0.268 95 R C -1.254 175.133 176.300 0.145 0.000 1.087 95 R CA 1.194 57.354 56.100 0.101 0.000 0.725 95 R CB -2.611 27.726 30.300 0.063 0.000 1.233 95 R HN 0.579 nan 8.270 nan 0.000 0.416 96 S N -0.502 115.272 115.700 0.123 0.000 2.532 96 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 96 S C -0.112 174.454 174.600 -0.056 0.000 1.083 96 S CA -0.266 57.964 58.200 0.049 0.000 1.025 96 S CB 2.559 65.741 63.200 -0.029 0.000 1.056 96 S HN 0.485 nan 8.310 nan 0.000 0.494 97 A N 0.727 123.365 122.820 -0.304 0.000 2.380 97 A HA 0.802 5.122 4.320 -0.000 0.000 0.315 97 A C -0.777 176.368 177.584 -0.732 0.000 1.101 97 A CA -0.595 50.995 52.037 -0.746 0.000 0.771 97 A CB 0.788 19.096 19.000 -1.154 0.000 1.287 97 A HN 0.864 nan 8.150 nan 0.000 0.436 98 c N 1.220 119.233 118.600 -0.978 0.000 2.634 98 c HA 0.857 5.427 4.570 -0.000 0.000 0.313 98 c C -0.102 173.460 174.090 -0.880 0.000 1.198 98 c CA -0.331 55.413 56.329 -0.976 0.000 1.605 98 c CB 0.537 42.264 42.510 -1.305 0.000 2.196 98 c HN 0.857 nan 8.230 nan 0.000 0.486 99 I N -0.841 119.396 120.570 -0.556 0.000 3.352 99 I HA 0.698 4.868 4.170 -0.000 0.000 0.316 99 I C -1.966 173.972 176.117 -0.297 0.000 1.214 99 I CA -1.028 60.103 61.300 -0.282 0.000 0.934 99 I CB 1.851 39.733 38.000 -0.196 0.000 1.310 99 I HN 0.545 nan 8.210 nan 0.000 0.475 100 Y N 0.788 121.146 120.300 0.098 0.000 2.391 100 Y HA 0.634 5.184 4.550 -0.001 0.000 0.341 100 Y C 0.937 176.889 175.900 0.088 0.000 0.965 100 Y CA 0.416 58.583 58.100 0.112 0.000 1.067 100 Y CB 1.847 40.401 38.460 0.157 0.000 1.199 100 Y HN 1.111 nan 8.280 nan 0.000 0.450 101 G N 1.891 110.808 108.800 0.195 0.000 2.596 101 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.295 101 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.295 101 G C 0.971 175.864 174.900 -0.011 0.000 1.240 101 G CA 0.362 45.513 45.100 0.085 0.000 0.985 101 G HN 1.977 nan 8.290 nan 0.000 0.555 102 G N -2.778 106.004 108.800 -0.030 0.000 2.160 102 G HA2 0.123 4.083 3.960 -0.000 0.000 0.251 102 G HA3 0.123 4.083 3.960 -0.000 0.000 0.251 102 G C 0.226 175.057 174.900 -0.115 0.000 1.008 102 G CA 1.054 46.120 45.100 -0.056 0.000 0.724 102 G HN 1.857 nan 8.290 nan 0.000 0.514 103 V N 0.993 120.781 119.914 -0.210 0.000 2.495 103 V HA 0.872 4.991 4.120 -0.000 0.000 0.298 103 V C 0.436 176.276 176.094 -0.423 0.000 1.031 103 V CA 0.174 62.248 62.300 -0.377 0.000 0.871 103 V CB 1.848 33.303 31.823 -0.614 0.000 0.988 103 V HN 0.900 nan 8.190 nan 0.000 0.432 104 T N 0.681 115.086 114.554 -0.248 0.000 2.883 104 T HA 0.488 4.838 4.350 -0.000 0.000 0.301 104 T C -0.664 174.080 174.700 0.073 0.000 1.158 104 T CA -1.001 61.063 62.100 -0.059 0.000 1.007 104 T CB 1.661 70.520 68.868 -0.015 0.000 1.186 104 T HN 0.403 nan 8.240 nan 0.000 0.499 105 N N 1.069 119.896 118.700 0.212 0.000 2.492 105 N HA 0.104 4.843 4.740 -0.000 0.000 0.260 105 N C 0.780 176.393 175.510 0.171 0.000 1.215 105 N CA -0.007 53.178 53.050 0.226 0.000 0.923 105 N CB 1.137 39.743 38.487 0.199 0.000 1.092 105 N HN 0.888 nan 8.380 nan 0.000 0.448 106 H N 1.915 121.059 119.070 0.123 0.000 2.294 106 H HA 0.081 4.637 4.556 -0.001 0.000 0.306 106 H C -0.311 175.126 175.328 0.181 0.000 1.065 106 H CA 0.998 57.138 56.048 0.154 0.000 1.343 106 H CB 0.090 29.945 29.762 0.156 0.000 1.396 106 H HN 0.574 nan 8.280 nan 0.000 0.506 107 E N 0.618 120.703 120.200 -0.191 0.000 2.694 107 E HA 0.075 4.425 4.350 -0.000 0.000 0.250 107 E C 0.582 177.109 176.600 -0.123 0.000 0.963 107 E CA 0.642 56.903 56.400 -0.231 0.000 0.949 107 E CB -0.063 29.620 29.700 -0.029 0.000 0.911 107 E HN 0.805 nan 8.360 nan 0.000 0.500 108 G N 4.133 112.859 108.800 -0.122 0.000 2.305 108 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.287 108 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.287 108 G C 0.405 175.298 174.900 -0.012 0.000 1.036 108 G CA 0.676 45.755 45.100 -0.035 0.000 0.887 108 G HN 0.751 nan 8.290 nan 0.000 0.505 109 N N -0.972 117.722 118.700 -0.011 0.000 2.170 109 N HA 0.054 4.794 4.740 -0.000 0.000 0.222 109 N C 0.109 175.542 175.510 -0.128 0.000 1.218 109 N CA -0.402 52.612 53.050 -0.059 0.000 0.889 109 N CB 0.354 38.793 38.487 -0.081 0.000 1.083 109 N HN 0.526 nan 8.380 nan 0.000 0.520 110 H N 0.576 119.628 119.070 -0.030 0.000 2.483 110 H HA 0.331 4.887 4.556 -0.000 0.000 0.338 110 H C -0.267 175.063 175.328 0.003 0.000 1.152 110 H CA -0.144 55.905 56.048 0.001 0.000 1.264 110 H CB 2.050 31.820 29.762 0.013 0.000 1.510 110 H HN 0.045 nan 8.280 nan 0.000 0.530 111 L N 1.025 122.320 121.223 0.120 0.000 2.331 111 L HA 0.240 4.579 4.340 -0.000 0.000 0.275 111 L C 1.697 178.613 176.870 0.078 0.000 1.022 111 L CA -0.382 54.501 54.840 0.072 0.000 0.812 111 L CB 1.334 43.417 42.059 0.041 0.000 1.257 111 L HN 0.815 nan 8.230 nan 0.000 0.435 112 E N 3.571 123.802 120.200 0.053 0.000 2.085 112 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 112 E C 0.754 177.380 176.600 0.043 0.000 0.994 112 E CA 1.323 57.749 56.400 0.043 0.000 0.801 112 E CB 0.059 29.777 29.700 0.030 0.000 0.743 112 E HN 0.550 nan 8.360 nan 0.000 0.453 113 I N 0.560 121.153 120.570 0.039 0.000 2.608 113 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 113 I C -2.472 173.667 176.117 0.036 0.000 1.049 113 I CA -2.772 58.549 61.300 0.036 0.000 1.063 113 I CB 2.723 40.739 38.000 0.026 0.000 1.248 113 I HN 0.071 nan 8.210 nan 0.000 0.424 114 P HA -0.021 nan 4.420 nan 0.000 0.264 114 P C -1.103 176.210 177.300 0.021 0.000 1.183 114 P CA -0.187 62.934 63.100 0.035 0.000 0.763 114 P CB 0.570 32.295 31.700 0.043 0.000 0.807 115 K N 3.653 124.061 120.400 0.013 0.000 2.248 115 K HA 0.195 4.515 4.320 -0.000 0.000 0.281 115 K C -0.169 176.428 176.600 -0.004 0.000 1.054 115 K CA -0.200 56.088 56.287 0.002 0.000 0.903 115 K CB 0.368 32.866 32.500 -0.004 0.000 1.077 115 K HN 0.207 nan 8.250 nan 0.000 0.474 116 K N 5.179 125.574 120.400 -0.009 0.000 2.248 116 K HA 0.325 4.644 4.320 -0.000 0.000 0.281 116 K C -0.344 176.230 176.600 -0.043 0.000 1.054 116 K CA -0.347 55.928 56.287 -0.020 0.000 0.903 116 K CB 0.810 33.299 32.500 -0.018 0.000 1.077 116 K HN 0.564 nan 8.250 nan 0.000 0.474 117 I N 3.151 123.684 120.570 -0.061 0.000 2.377 117 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 117 I C -0.061 175.958 176.117 -0.164 0.000 0.987 117 I CA -1.222 60.023 61.300 -0.091 0.000 1.185 117 I CB 1.839 39.797 38.000 -0.069 0.000 1.341 117 I HN 0.185 nan 8.210 nan 0.000 0.455 118 V N 6.930 126.734 119.914 -0.183 0.000 2.546 118 V HA 0.211 4.331 4.120 -0.000 0.000 0.284 118 V C 0.120 175.991 176.094 -0.372 0.000 1.050 118 V CA -0.502 61.637 62.300 -0.268 0.000 0.981 118 V CB 1.573 33.274 31.823 -0.203 0.000 0.990 118 V HN 0.395 nan 8.190 nan 0.000 0.474 119 V N 5.524 125.073 119.914 -0.608 0.000 2.334 119 V HA 0.341 4.461 4.120 -0.000 0.000 0.281 119 V C 0.096 175.828 176.094 -0.604 0.000 1.016 119 V CA -0.909 60.969 62.300 -0.704 0.000 0.832 119 V CB 1.267 32.398 31.823 -1.153 0.000 0.999 119 V HN 0.806 nan 8.190 nan 0.000 0.439 120 K N 4.158 124.305 120.400 -0.421 0.000 2.263 120 K HA 0.494 4.814 4.320 -0.000 0.000 0.282 120 K C -0.667 175.711 176.600 -0.369 0.000 1.089 120 K CA -0.364 55.720 56.287 -0.338 0.000 0.907 120 K CB 1.540 33.872 32.500 -0.280 0.000 1.148 120 K HN 0.459 nan 8.250 nan 0.000 0.470 121 V N 2.189 121.940 119.914 -0.271 0.000 2.465 121 V HA 0.150 4.270 4.120 -0.000 0.000 0.279 121 V C 0.159 176.096 176.094 -0.263 0.000 1.045 121 V CA -0.396 61.755 62.300 -0.248 0.000 0.938 121 V CB 1.467 33.258 31.823 -0.053 0.000 0.986 121 V HN 0.695 nan 8.190 nan 0.000 0.467 122 S N 5.783 121.262 115.700 -0.367 0.000 2.519 122 S HA 0.699 5.168 4.470 -0.000 0.000 0.309 122 S C -0.863 173.637 174.600 -0.167 0.000 1.100 122 S CA -0.609 57.434 58.200 -0.261 0.000 1.059 122 S CB 0.627 63.625 63.200 -0.337 0.000 1.008 122 S HN 0.540 nan 8.310 nan 0.000 0.478 123 I N 3.946 124.470 120.570 -0.078 0.000 2.382 123 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 123 I C -0.563 175.563 176.117 0.016 0.000 1.002 123 I CA -0.493 60.790 61.300 -0.028 0.000 1.135 123 I CB 1.399 39.413 38.000 0.024 0.000 1.288 123 I HN 0.674 nan 8.210 nan 0.000 0.448 124 D N 5.550 125.968 120.400 0.031 0.000 2.705 124 D HA -0.167 4.473 4.640 -0.000 0.000 0.240 124 D C 1.075 177.391 176.300 0.027 0.000 1.137 124 D CA 1.418 55.440 54.000 0.037 0.000 0.677 124 D CB -0.830 39.997 40.800 0.045 0.000 1.049 124 D HN 1.153 nan 8.370 nan 0.000 0.427 125 G N -0.345 108.476 108.800 0.035 0.000 2.166 125 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.260 125 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.260 125 G C 0.402 175.317 174.900 0.026 0.000 0.986 125 G CA 0.475 45.598 45.100 0.037 0.000 0.683 125 G HN 0.581 nan 8.290 nan 0.000 0.527 126 I N 0.574 121.150 120.570 0.010 0.000 2.521 126 I HA 0.180 4.350 4.170 -0.000 0.000 0.277 126 I C 0.447 176.545 176.117 -0.033 0.000 1.054 126 I CA -0.700 60.597 61.300 -0.006 0.000 1.117 126 I CB 1.697 39.696 38.000 -0.001 0.000 1.217 126 I HN 0.016 nan 8.210 nan 0.000 0.469 127 Q N 4.702 124.471 119.800 -0.052 0.000 2.364 127 Q HA 0.002 4.341 4.340 -0.000 0.000 0.263 127 Q C 0.536 176.497 176.000 -0.065 0.000 1.276 127 Q CA 0.435 56.181 55.803 -0.095 0.000 0.923 127 Q CB 0.494 29.166 28.738 -0.110 0.000 1.477 127 Q HN 0.825 nan 8.270 nan 0.000 0.484 128 S N 2.997 118.666 115.700 -0.052 0.000 2.701 128 S HA 0.250 4.720 4.470 -0.000 0.000 0.242 128 S C -0.117 174.476 174.600 -0.010 0.000 1.025 128 S CA -0.567 57.618 58.200 -0.025 0.000 1.016 128 S CB 0.509 63.704 63.200 -0.008 0.000 0.977 128 S HN 0.372 nan 8.310 nan 0.000 0.546 129 L N 1.361 122.572 121.223 -0.020 0.000 2.401 129 L HA 0.865 5.205 4.340 -0.000 0.000 0.266 129 L C -1.093 175.780 176.870 0.005 0.000 0.991 129 L CA -0.240 54.617 54.840 0.027 0.000 0.818 129 L CB 2.207 44.307 42.059 0.068 0.000 1.321 129 L HN 0.136 nan 8.230 nan 0.000 0.413 130 S N 3.994 119.722 115.700 0.047 0.000 2.566 130 S HA 0.841 5.311 4.470 -0.000 0.000 0.273 130 S C -1.318 173.302 174.600 0.033 0.000 1.157 130 S CA -0.447 57.724 58.200 -0.048 0.000 0.938 130 S CB 0.548 63.696 63.200 -0.086 0.000 1.087 130 S HN 0.686 nan 8.310 nan 0.000 0.474 131 F N 1.050 120.870 119.950 -0.217 0.000 2.685 131 F HA 0.758 5.285 4.527 -0.001 0.000 0.315 131 F C -1.109 174.514 175.800 -0.295 0.000 1.126 131 F CA -1.018 56.802 58.000 -0.299 0.000 0.950 131 F CB 0.668 39.284 39.000 -0.638 0.000 1.360 131 F HN 0.290 nan 8.300 nan 0.000 0.469 132 D N 1.355 121.687 120.400 -0.113 0.000 2.181 132 D HA 0.558 5.198 4.640 -0.000 0.000 0.248 132 D C -0.934 175.339 176.300 -0.046 0.000 1.020 132 D CA 0.055 53.967 54.000 -0.147 0.000 0.891 132 D CB 2.721 43.489 40.800 -0.053 0.000 1.187 132 D HN 0.425 nan 8.370 nan 0.000 0.443 133 I N 0.608 121.125 120.570 -0.089 0.000 2.910 133 I HA 0.300 4.470 4.170 -0.000 0.000 0.310 133 I C -0.269 175.854 176.117 0.009 0.000 1.043 133 I CA -0.596 60.705 61.300 0.002 0.000 1.053 133 I CB 1.948 39.930 38.000 -0.031 0.000 1.242 133 I HN 0.249 nan 8.210 nan 0.000 0.452 134 E N 1.016 121.240 120.200 0.039 0.000 2.356 134 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 134 E C -1.632 174.980 176.600 0.020 0.000 0.904 134 E CA -0.555 55.863 56.400 0.031 0.000 0.757 134 E CB 2.055 31.787 29.700 0.053 0.000 1.232 134 E HN 0.571 nan 8.360 nan 0.000 0.442 135 T N 0.917 115.475 114.554 0.006 0.000 2.942 135 T HA 0.264 4.614 4.350 -0.000 0.000 0.327 135 T C -1.114 173.585 174.700 -0.002 0.000 1.360 135 T CA -0.641 61.450 62.100 -0.015 0.000 1.055 135 T CB 0.714 69.552 68.868 -0.051 0.000 1.261 135 T HN 0.649 nan 8.240 nan 0.000 0.485 136 N N 1.964 120.664 118.700 -0.000 0.000 2.282 136 N HA 0.261 5.001 4.740 -0.000 0.000 0.240 136 N C -0.336 175.142 175.510 -0.054 0.000 1.182 136 N CA -0.776 52.286 53.050 0.019 0.000 0.874 136 N CB 0.617 39.161 38.487 0.095 0.000 1.126 136 N HN 0.227 nan 8.380 nan 0.000 0.516 137 K N 0.843 121.186 120.400 -0.095 0.000 2.164 137 K HA 0.308 4.627 4.320 -0.000 0.000 0.258 137 K C 0.282 176.834 176.600 -0.080 0.000 0.951 137 K CA -0.688 55.510 56.287 -0.149 0.000 0.844 137 K CB 2.414 34.824 32.500 -0.151 0.000 1.099 137 K HN -0.012 nan 8.250 nan 0.000 0.435 138 K N 0.916 121.274 120.400 -0.070 0.000 2.044 138 K HA 0.103 4.423 4.320 -0.000 0.000 0.204 138 K C 0.441 177.026 176.600 -0.026 0.000 1.049 138 K CA 0.944 57.211 56.287 -0.033 0.000 0.945 138 K CB 0.180 32.668 32.500 -0.020 0.000 0.724 138 K HN 0.324 nan 8.250 nan 0.000 0.440 139 M N 1.899 121.482 119.600 -0.028 0.000 2.047 139 M HA 0.245 4.724 4.480 -0.000 0.000 0.342 139 M C -0.881 175.403 176.300 -0.027 0.000 1.058 139 M CA -0.637 54.657 55.300 -0.011 0.000 0.991 139 M CB 1.164 33.772 32.600 0.013 0.000 1.474 139 M HN -0.176 nan 8.290 nan 0.000 0.419 140 V N 4.154 124.049 119.914 -0.032 0.000 2.628 140 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 140 V C 0.156 176.224 176.094 -0.044 0.000 1.045 140 V CA -0.428 61.839 62.300 -0.055 0.000 0.905 140 V CB 2.323 34.102 31.823 -0.073 0.000 0.997 140 V HN 0.975 nan 8.190 nan 0.000 0.436 141 T N 3.737 118.259 114.554 -0.053 0.000 2.918 141 T HA 0.430 4.780 4.350 -0.000 0.000 0.302 141 T C 1.281 175.955 174.700 -0.043 0.000 1.045 141 T CA 0.180 62.259 62.100 -0.034 0.000 1.114 141 T CB 1.414 70.264 68.868 -0.030 0.000 0.965 141 T HN 1.184 nan 8.240 nan 0.000 0.540 142 A N 1.339 124.134 122.820 -0.040 0.000 1.940 142 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 142 A C 2.416 180.101 177.584 0.168 0.000 1.176 142 A CA 1.899 53.845 52.037 -0.152 0.000 0.631 142 A CB -1.105 17.798 19.000 -0.161 0.000 0.814 142 A HN 1.014 nan 8.150 nan 0.000 0.446 143 Q N -0.348 119.522 119.800 0.117 0.000 2.077 143 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 143 Q C 2.089 178.095 176.000 0.009 0.000 0.989 143 Q CA 2.226 57.897 55.803 -0.220 0.000 0.853 143 Q CB -0.230 28.103 28.738 -0.674 0.000 0.907 143 Q HN 0.809 nan 8.270 nan 0.000 0.418 144 E N -0.107 120.079 120.200 -0.023 0.000 2.038 144 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 144 E C 2.113 178.723 176.600 0.017 0.000 1.000 144 E CA 1.551 57.833 56.400 -0.196 0.000 0.803 144 E CB -0.193 29.152 29.700 -0.591 0.000 0.750 144 E HN 0.469 nan 8.360 nan 0.000 0.448 145 L N 0.740 122.025 121.223 0.103 0.000 2.046 145 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 145 L C 2.525 179.621 176.870 0.376 0.000 1.077 145 L CA 1.321 56.301 54.840 0.234 0.000 0.747 145 L CB -0.636 41.633 42.059 0.349 0.000 0.896 145 L HN 0.242 nan 8.230 nan 0.000 0.432 146 D N -0.204 120.531 120.400 0.557 0.000 2.084 146 D HA -0.280 4.359 4.640 -0.000 0.000 0.194 146 D C 2.092 178.668 176.300 0.461 0.000 0.990 146 D CA 1.406 55.782 54.000 0.627 0.000 0.826 146 D CB -0.214 41.142 40.800 0.926 0.000 0.971 146 D HN 0.298 nan 8.370 nan 0.000 0.453 147 Y N 1.418 121.976 120.300 0.429 0.000 2.114 147 Y HA -0.236 4.314 4.550 -0.001 0.000 0.282 147 Y C 2.126 178.239 175.900 0.356 0.000 1.165 147 Y CA 2.175 60.560 58.100 0.474 0.000 1.148 147 Y CB -0.171 38.550 38.460 0.435 0.000 0.972 147 Y HN -0.065 nan 8.280 nan 0.000 0.504 148 K N -0.770 119.744 120.400 0.189 0.000 2.097 148 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 148 K C 2.028 178.694 176.600 0.110 0.000 1.049 148 K CA 1.438 57.791 56.287 0.110 0.000 0.933 148 K CB -0.326 32.290 32.500 0.194 0.000 0.717 148 K HN 0.233 nan 8.250 nan 0.000 0.442 149 V N 1.352 121.360 119.914 0.157 0.000 2.307 149 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 149 V C 2.153 178.294 176.094 0.078 0.000 1.045 149 V CA 1.627 64.059 62.300 0.221 0.000 1.024 149 V CB -0.369 31.572 31.823 0.196 0.000 0.651 149 V HN 0.277 nan 8.190 nan 0.000 0.449 150 R N 0.088 120.530 120.500 -0.098 0.000 2.115 150 R HA -0.139 4.201 4.340 -0.000 0.000 0.226 150 R C 2.314 178.497 176.300 -0.195 0.000 1.100 150 R CA 1.166 57.082 56.100 -0.306 0.000 0.980 150 R CB -0.298 29.659 30.300 -0.572 0.000 0.875 150 R HN 0.327 nan 8.270 nan 0.000 0.445 151 K N 0.849 121.115 120.400 -0.223 0.000 2.026 151 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 151 K C 1.814 178.353 176.600 -0.102 0.000 1.048 151 K CA 1.507 57.668 56.287 -0.210 0.000 0.929 151 K CB -0.587 31.672 32.500 -0.402 0.000 0.713 151 K HN 0.181 nan 8.250 nan 0.000 0.439 152 Y N 0.648 120.822 120.300 -0.209 0.000 2.114 152 Y HA -0.102 4.448 4.550 -0.000 0.000 0.284 152 Y C 1.693 177.383 175.900 -0.350 0.000 1.143 152 Y CA 1.900 59.821 58.100 -0.299 0.000 1.135 152 Y CB -0.089 38.080 38.460 -0.486 0.000 0.980 152 Y HN 0.012 nan 8.280 nan 0.000 0.499 153 L N -0.807 120.353 121.223 -0.104 0.000 2.191 153 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 153 L C 2.211 178.986 176.870 -0.159 0.000 1.103 153 L CA 1.646 56.400 54.840 -0.144 0.000 0.769 153 L CB -0.723 41.255 42.059 -0.134 0.000 0.908 153 L HN 0.275 nan 8.230 nan 0.000 0.438 154 T N -1.306 113.162 114.554 -0.143 0.000 2.851 154 T HA -0.115 4.235 4.350 -0.000 0.000 0.262 154 T C 1.411 176.094 174.700 -0.029 0.000 1.043 154 T CA 1.056 63.136 62.100 -0.034 0.000 1.140 154 T CB -0.064 68.850 68.868 0.075 0.000 0.872 154 T HN 0.259 nan 8.240 nan 0.000 0.446 155 D N 1.230 121.562 120.400 -0.112 0.000 2.117 155 D HA -0.007 4.633 4.640 -0.000 0.000 0.198 155 D C 2.009 178.186 176.300 -0.205 0.000 0.982 155 D CA 0.885 54.804 54.000 -0.134 0.000 0.828 155 D CB -0.152 40.538 40.800 -0.184 0.000 0.967 155 D HN 0.304 nan 8.370 nan 0.000 0.464 156 N N -0.237 118.253 118.700 -0.348 0.000 2.454 156 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 156 N C 1.077 176.482 175.510 -0.175 0.000 1.049 156 N CA 0.382 53.228 53.050 -0.340 0.000 0.887 156 N CB 0.650 38.747 38.487 -0.651 0.000 1.095 156 N HN 0.113 nan 8.380 nan 0.000 0.446 157 K N 0.894 121.224 120.400 -0.117 0.000 2.413 157 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 157 K C -0.383 176.256 176.600 0.065 0.000 1.041 157 K CA -0.018 56.275 56.287 0.010 0.000 1.082 157 K CB 0.998 33.542 32.500 0.074 0.000 0.871 157 K HN -0.085 nan 8.250 nan 0.000 0.535 158 Q N 0.286 120.096 119.800 0.016 0.000 2.478 158 Q HA -0.181 4.159 4.340 -0.000 0.000 0.286 158 Q C 0.767 176.816 176.000 0.082 0.000 1.299 158 Q CA 0.321 56.142 55.803 0.031 0.000 0.826 158 Q CB -2.249 26.477 28.738 -0.020 0.000 1.199 158 Q HN 0.279 nan 8.270 nan 0.000 0.451 159 L N -0.994 120.266 121.223 0.061 0.000 2.042 159 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 159 L C 0.177 176.965 176.870 -0.135 0.000 1.076 159 L CA 2.011 56.823 54.840 -0.046 0.000 0.749 159 L CB 0.109 41.860 42.059 -0.513 0.000 0.893 159 L HN 0.385 nan 8.230 nan 0.000 0.432 160 Y N -1.540 118.857 120.300 0.162 0.000 2.545 160 Y HA 0.555 5.105 4.550 -0.000 0.000 0.348 160 Y C 0.175 176.156 175.900 0.136 0.000 1.002 160 Y CA -0.671 57.548 58.100 0.198 0.000 1.039 160 Y CB 1.769 40.397 38.460 0.280 0.000 1.271 160 Y HN -0.000 nan 8.280 nan 0.000 0.467 161 T N -2.041 112.523 114.554 0.016 0.000 2.816 161 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 161 T C -0.935 173.162 174.700 -1.005 0.000 1.230 161 T CA -1.150 60.614 62.100 -0.560 0.000 1.007 161 T CB 1.583 70.297 68.868 -0.257 0.000 1.289 161 T HN 0.491 nan 8.240 nan 0.000 0.508 162 N N 0.855 118.850 118.700 -1.175 0.000 2.971 162 N HA 0.473 5.212 4.740 -0.000 0.000 0.294 162 N C 0.425 175.743 175.510 -0.320 0.000 1.210 162 N CA 1.117 53.732 53.050 -0.725 0.000 1.157 162 N CB -0.739 37.530 38.487 -0.363 0.000 1.450 162 N HN 1.119 nan 8.380 nan 0.000 0.527 163 G N 1.659 110.309 108.800 -0.249 0.000 2.441 163 G HA2 0.040 4.000 3.960 -0.000 0.000 0.222 163 G HA3 0.040 4.000 3.960 -0.000 0.000 0.222 163 G C -3.125 171.739 174.900 -0.060 0.000 1.254 163 G CA -0.652 44.381 45.100 -0.111 0.000 0.959 163 G HN 0.259 nan 8.290 nan 0.000 0.474 164 P HA 0.469 nan 4.420 nan 0.000 0.277 164 P C -0.412 176.896 177.300 0.014 0.000 1.276 164 P CA 0.099 63.193 63.100 -0.010 0.000 0.788 164 P CB 1.594 33.276 31.700 -0.029 0.000 1.114 165 S N -1.369 114.349 115.700 0.030 0.000 2.536 165 S HA 0.239 4.709 4.470 -0.000 0.000 0.298 165 S C 0.965 175.531 174.600 -0.057 0.000 1.083 165 S CA -0.808 57.436 58.200 0.073 0.000 0.995 165 S CB 1.144 64.523 63.200 0.299 0.000 1.058 165 S HN 0.505 nan 8.310 nan 0.000 0.488 166 K N 2.060 122.350 120.400 -0.183 0.000 2.283 166 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 166 K C -0.736 175.577 176.600 -0.478 0.000 1.048 166 K CA 0.999 57.048 56.287 -0.397 0.000 0.948 166 K CB -0.050 32.080 32.500 -0.617 0.000 0.742 166 K HN 0.648 nan 8.250 nan 0.000 0.458 167 Y N 0.416 120.765 120.300 0.082 0.000 2.360 167 Y HA 0.153 4.703 4.550 -0.000 0.000 0.337 167 Y C 0.982 176.880 175.900 -0.003 0.000 1.039 167 Y CA -1.033 57.133 58.100 0.109 0.000 1.109 167 Y CB 1.791 40.401 38.460 0.249 0.000 1.201 167 Y HN -0.034 nan 8.280 nan 0.000 0.458 168 E N 1.216 121.496 120.200 0.133 0.000 2.086 168 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 168 E C 0.268 176.843 176.600 -0.041 0.000 0.975 168 E CA 1.176 57.555 56.400 -0.035 0.000 0.813 168 E CB 0.238 29.945 29.700 0.011 0.000 0.768 168 E HN 0.716 nan 8.360 nan 0.000 0.457 169 T N -3.280 111.403 114.554 0.214 0.000 2.865 169 T HA 0.808 5.158 4.350 -0.000 0.000 0.294 169 T C -0.049 174.941 174.700 0.484 0.000 1.119 169 T CA -0.510 61.813 62.100 0.372 0.000 1.007 169 T CB 1.885 70.885 68.868 0.220 0.000 1.225 169 T HN 0.235 nan 8.240 nan 0.000 0.515 170 G N 0.433 109.491 108.800 0.431 0.000 2.473 170 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 170 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 170 G C -1.871 172.942 174.900 -0.144 0.000 1.575 170 G CA -0.590 44.566 45.100 0.093 0.000 0.846 170 G HN 1.565 nan 8.290 nan 0.000 0.585 171 Y N -0.574 119.329 120.300 -0.663 0.000 2.656 171 Y HA 0.816 5.367 4.550 0.001 0.000 0.334 171 Y C -1.437 173.921 175.900 -0.905 0.000 1.179 171 Y CA -1.738 55.883 58.100 -0.797 0.000 1.050 171 Y CB 1.519 39.828 38.460 -0.252 0.000 1.308 171 Y HN 0.741 nan 8.280 nan 0.000 0.456 172 I N 2.829 123.132 120.570 -0.445 0.000 2.404 172 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 172 I C -1.194 174.876 176.117 -0.077 0.000 0.992 172 I CA -0.903 60.213 61.300 -0.306 0.000 1.149 172 I CB 1.323 39.277 38.000 -0.077 0.000 1.315 172 I HN 0.797 nan 8.210 nan 0.000 0.446 173 K N 7.202 127.488 120.400 -0.189 0.000 2.323 173 K HA 0.452 4.772 4.320 -0.000 0.000 0.259 173 K C -1.810 174.533 176.600 -0.428 0.000 0.947 173 K CA -0.512 55.717 56.287 -0.097 0.000 0.819 173 K CB 1.134 33.729 32.500 0.158 0.000 1.109 173 K HN 0.453 nan 8.250 nan 0.000 0.429 174 F N 4.759 124.449 119.950 -0.433 0.000 2.420 174 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 174 F C 0.228 175.741 175.800 -0.479 0.000 1.113 174 F CA -0.753 56.903 58.000 -0.573 0.000 1.059 174 F CB 1.246 39.611 39.000 -1.059 0.000 1.128 174 F HN 0.278 nan 8.300 nan 0.000 0.475 175 I N 5.728 126.236 120.570 -0.103 0.000 2.555 175 I HA 0.248 4.418 4.170 -0.000 0.000 0.275 175 I C -2.337 173.761 176.117 -0.032 0.000 1.082 175 I CA -2.003 59.254 61.300 -0.072 0.000 1.167 175 I CB 0.738 38.706 38.000 -0.054 0.000 1.312 175 I HN 0.279 nan 8.210 nan 0.000 0.493 176 P HA 0.085 nan 4.420 nan 0.000 0.273 176 P C 0.507 177.818 177.300 0.018 0.000 1.250 176 P CA -0.401 62.711 63.100 0.020 0.000 0.793 176 P CB 1.557 33.295 31.700 0.064 0.000 1.011 177 K N 1.189 121.601 120.400 0.019 0.000 1.970 177 K HA -0.105 4.215 4.320 -0.000 0.000 0.225 177 K C 0.765 177.375 176.600 0.017 0.000 1.045 177 K CA 1.661 57.956 56.287 0.013 0.000 1.002 177 K CB -0.681 31.826 32.500 0.012 0.000 0.743 177 K HN 0.472 nan 8.250 nan 0.000 0.445 178 N N 1.634 120.347 118.700 0.022 0.000 2.761 178 N HA 0.124 4.864 4.740 -0.000 0.000 0.317 178 N C -0.835 174.695 175.510 0.032 0.000 1.546 178 N CA 0.068 53.131 53.050 0.022 0.000 1.015 178 N CB 1.096 39.594 38.487 0.017 0.000 1.343 178 N HN 0.174 nan 8.380 nan 0.000 0.504 179 K N 0.113 120.539 120.400 0.043 0.000 2.509 179 K HA 0.242 4.562 4.320 -0.000 0.000 0.266 179 K C -0.548 176.097 176.600 0.076 0.000 0.987 179 K CA -0.734 55.590 56.287 0.062 0.000 0.868 179 K CB 2.378 34.928 32.500 0.084 0.000 1.421 179 K HN 0.082 nan 8.250 nan 0.000 0.444 180 E N 1.647 121.902 120.200 0.092 0.000 2.376 180 E HA 0.031 4.381 4.350 -0.000 0.000 0.266 180 E C -0.367 176.331 176.600 0.164 0.000 1.009 180 E CA -0.191 56.272 56.400 0.105 0.000 0.902 180 E CB 0.696 30.453 29.700 0.095 0.000 0.972 180 E HN 0.544 nan 8.360 nan 0.000 0.439 181 S N 3.616 119.384 115.700 0.113 0.000 2.600 181 S HA 0.422 4.892 4.470 -0.000 0.000 0.265 181 S C -0.266 174.451 174.600 0.194 0.000 1.325 181 S CA -0.568 57.672 58.200 0.068 0.000 1.002 181 S CB 0.320 63.536 63.200 0.027 0.000 0.921 181 S HN 0.471 nan 8.310 nan 0.000 0.554 182 F N -1.964 118.040 119.950 0.090 0.000 2.668 182 F HA 0.854 5.382 4.527 0.001 0.000 0.309 182 F C -1.225 174.617 175.800 0.070 0.000 1.117 182 F CA -1.508 56.501 58.000 0.013 0.000 0.951 182 F CB 0.898 39.836 39.000 -0.102 0.000 1.323 182 F HN 0.854 nan 8.300 nan 0.000 0.451 183 W N 0.616 121.979 121.300 0.105 0.000 3.031 183 W HA 0.779 5.439 4.660 0.001 0.000 0.337 183 W C -2.703 173.878 176.519 0.103 0.000 1.187 183 W CA -2.078 55.253 57.345 -0.024 0.000 1.166 183 W CB 1.087 30.513 29.460 -0.057 0.000 1.437 183 W HN 0.642 nan 8.180 nan 0.000 0.551 184 F N 1.624 121.876 119.950 0.504 0.000 2.507 184 F HA 0.157 4.683 4.527 -0.001 0.000 0.325 184 F C 0.378 176.452 175.800 0.458 0.000 1.116 184 F CA -0.995 57.204 58.000 0.333 0.000 0.930 184 F CB 1.947 41.166 39.000 0.364 0.000 1.146 184 F HN 0.129 nan 8.300 nan 0.000 0.447 185 D N 2.981 123.755 120.400 0.624 0.000 2.312 185 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 185 D C 0.624 177.270 176.300 0.577 0.000 1.150 185 D CA 0.126 54.452 54.000 0.544 0.000 0.870 185 D CB 0.767 41.822 40.800 0.424 0.000 1.153 185 D HN 0.506 nan 8.370 nan 0.000 0.457 186 F N 2.159 122.246 119.950 0.229 0.000 2.502 186 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 186 F C 0.685 176.327 175.800 -0.264 0.000 1.111 186 F CA 0.217 58.171 58.000 -0.077 0.000 1.445 186 F CB 0.265 38.982 39.000 -0.472 0.000 1.081 186 F HN 0.210 nan 8.300 nan 0.000 0.558 187 F N 0.427 120.669 119.950 0.487 0.000 2.508 187 F HA 0.377 4.903 4.527 -0.001 0.000 0.325 187 F C -2.085 173.880 175.800 0.274 0.000 1.090 187 F CA -2.735 55.425 58.000 0.267 0.000 0.945 187 F CB 1.186 40.345 39.000 0.264 0.000 1.156 187 F HN -0.354 nan 8.300 nan 0.000 0.463 188 P HA 0.196 nan 4.420 nan 0.000 0.293 188 P C -1.060 176.174 177.300 -0.111 0.000 1.304 188 P CA -0.484 62.608 63.100 -0.013 0.000 0.767 188 P CB 0.968 32.226 31.700 -0.737 0.000 1.247 189 E N -0.101 119.972 120.200 -0.212 0.000 2.349 189 E HA 0.117 4.467 4.350 -0.000 0.000 0.262 189 E C -1.690 174.901 176.600 -0.015 0.000 1.088 189 E CA -1.548 54.679 56.400 -0.288 0.000 0.899 189 E CB -0.516 29.059 29.700 -0.207 0.000 1.044 189 E HN 0.289 nan 8.360 nan 0.000 0.420 190 P HA -0.219 nan 4.420 nan 0.000 0.219 190 P C -0.323 177.081 177.300 0.175 0.000 1.158 190 P CA 1.597 64.745 63.100 0.080 0.000 0.895 190 P CB 0.218 31.945 31.700 0.045 0.000 0.792 191 E N -0.401 119.895 120.200 0.161 0.000 2.145 191 E HA 0.467 4.817 4.350 -0.000 0.000 0.270 191 E C -0.233 176.516 176.600 0.249 0.000 0.906 191 E CA -0.563 55.934 56.400 0.161 0.000 0.761 191 E CB 1.264 31.010 29.700 0.077 0.000 1.116 191 E HN 0.198 nan 8.360 nan 0.000 0.408 192 F N -0.998 118.971 119.950 0.031 0.000 2.779 192 F HA 0.701 5.227 4.527 -0.001 0.000 0.316 192 F C -0.945 174.887 175.800 0.053 0.000 1.164 192 F CA -0.967 57.059 58.000 0.045 0.000 0.924 192 F CB 1.612 40.650 39.000 0.063 0.000 1.348 192 F HN 0.208 nan 8.300 nan 0.000 0.467 193 T N -1.899 112.571 114.554 -0.139 0.000 2.906 193 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 193 T C 0.018 174.761 174.700 0.073 0.000 1.075 193 T CA -0.665 61.301 62.100 -0.223 0.000 1.005 193 T CB 2.081 70.885 68.868 -0.108 0.000 1.136 193 T HN 0.847 nan 8.240 nan 0.000 0.498 194 Q N 0.771 120.600 119.800 0.047 0.000 2.084 194 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 194 Q C 2.501 178.474 176.000 -0.045 0.000 0.978 194 Q CA 1.882 57.784 55.803 0.166 0.000 0.844 194 Q CB -0.281 28.558 28.738 0.168 0.000 0.898 194 Q HN 0.909 nan 8.270 nan 0.000 0.426 195 S N 0.724 116.161 115.700 -0.439 0.000 2.383 195 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 195 S C 1.885 176.427 174.600 -0.095 0.000 1.026 195 S CA 1.134 58.937 58.200 -0.661 0.000 0.981 195 S CB -0.142 62.516 63.200 -0.904 0.000 0.818 195 S HN 0.223 nan 8.310 nan 0.000 0.472 196 K N -0.040 120.341 120.400 -0.032 0.000 2.025 196 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 196 K C 2.175 178.791 176.600 0.026 0.000 1.049 196 K CA 1.452 57.749 56.287 0.016 0.000 0.933 196 K CB -0.427 32.115 32.500 0.071 0.000 0.714 196 K HN 0.492 nan 8.250 nan 0.000 0.438 197 Y N 1.372 121.703 120.300 0.050 0.000 2.181 197 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 197 Y C 1.472 177.309 175.900 -0.106 0.000 1.146 197 Y CA 1.412 59.526 58.100 0.023 0.000 1.164 197 Y CB -0.138 38.394 38.460 0.120 0.000 0.982 197 Y HN 0.007 nan 8.280 nan 0.000 0.515 198 L N 0.567 121.740 121.223 -0.083 0.000 2.700 198 L HA -0.176 4.163 4.340 -0.000 0.000 0.240 198 L C 1.893 178.460 176.870 -0.505 0.000 1.162 198 L CA 0.416 55.154 54.840 -0.169 0.000 0.874 198 L CB -0.512 41.749 42.059 0.337 0.000 1.001 198 L HN 0.416 nan 8.230 nan 0.000 0.447 199 M N -0.085 119.081 119.600 -0.723 0.000 2.630 199 M HA -0.101 4.379 4.480 -0.000 0.000 0.254 199 M C 2.105 178.001 176.300 -0.673 0.000 1.092 199 M CA 1.208 55.947 55.300 -0.935 0.000 1.087 199 M CB -0.323 31.885 32.600 -0.654 0.000 1.453 199 M HN 0.406 nan 8.290 nan 0.000 0.509 200 I N -3.079 117.015 120.570 -0.794 0.000 2.850 200 I HA -0.212 3.958 4.170 -0.000 0.000 0.266 200 I C 0.971 176.669 176.117 -0.699 0.000 1.257 200 I CA 1.310 62.087 61.300 -0.871 0.000 1.465 200 I CB -0.694 36.454 38.000 -1.421 0.000 1.091 200 I HN 0.144 nan 8.210 nan 0.000 0.467 201 Y N 1.017 121.131 120.300 -0.309 0.000 2.467 201 Y HA 0.258 4.808 4.550 0.000 0.000 0.250 201 Y C 2.231 178.124 175.900 -0.011 0.000 1.155 201 Y CA -0.688 57.352 58.100 -0.099 0.000 1.249 201 Y CB -0.408 38.069 38.460 0.028 0.000 1.146 201 Y HN 0.112 nan 8.280 nan 0.000 0.524 202 K N 1.161 121.567 120.400 0.010 0.000 2.147 202 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 202 K C 1.148 177.800 176.600 0.087 0.000 1.049 202 K CA 1.867 58.209 56.287 0.091 0.000 0.936 202 K CB -0.057 32.400 32.500 -0.072 0.000 0.722 202 K HN 0.374 nan 8.250 nan 0.000 0.446 203 D N -0.127 120.285 120.400 0.019 0.000 2.371 203 D HA -0.172 4.468 4.640 -0.000 0.000 0.221 203 D C 0.274 176.599 176.300 0.042 0.000 0.986 203 D CA 0.486 54.493 54.000 0.011 0.000 0.899 203 D CB -0.652 40.114 40.800 -0.057 0.000 0.902 203 D HN 0.210 nan 8.370 nan 0.000 0.530 204 N N 0.066 118.810 118.700 0.075 0.000 2.693 204 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 204 N C -0.886 174.650 175.510 0.043 0.000 1.119 204 N CA 0.929 54.019 53.050 0.066 0.000 0.717 204 N CB -1.286 37.244 38.487 0.072 0.000 1.071 204 N HN 0.432 nan 8.380 nan 0.000 0.555 205 E N -0.013 120.193 120.200 0.010 0.000 2.585 205 E HA 0.063 4.413 4.350 -0.000 0.000 0.252 205 E C -0.485 176.116 176.600 0.002 0.000 0.981 205 E CA 0.770 57.142 56.400 -0.046 0.000 0.943 205 E CB 0.334 29.899 29.700 -0.225 0.000 0.923 205 E HN 0.247 nan 8.360 nan 0.000 0.486 206 T N 4.580 119.145 114.554 0.019 0.000 2.888 206 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 206 T C -0.308 174.411 174.700 0.031 0.000 1.017 206 T CA -0.710 61.403 62.100 0.022 0.000 1.022 206 T CB 0.678 69.570 68.868 0.041 0.000 1.013 206 T HN 0.347 nan 8.240 nan 0.000 0.465 207 L N 1.176 122.406 121.223 0.012 0.000 2.333 207 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 207 L C -0.315 176.562 176.870 0.013 0.000 1.014 207 L CA -1.151 53.701 54.840 0.020 0.000 0.820 207 L CB 1.790 43.850 42.059 0.001 0.000 1.352 207 L HN 0.544 nan 8.230 nan 0.000 0.421 208 D N 0.304 120.715 120.400 0.018 0.000 2.365 208 D HA 0.056 4.695 4.640 -0.000 0.000 0.237 208 D C 1.071 177.375 176.300 0.007 0.000 1.190 208 D CA -0.016 53.990 54.000 0.010 0.000 0.867 208 D CB 1.453 42.261 40.800 0.013 0.000 1.050 208 D HN 0.599 nan 8.370 nan 0.000 0.491 209 S N 3.438 119.137 115.700 -0.002 0.000 2.440 209 S HA -0.252 4.218 4.470 -0.000 0.000 0.238 209 S C 1.552 176.149 174.600 -0.005 0.000 1.010 209 S CA 0.925 59.123 58.200 -0.004 0.000 0.972 209 S CB -0.094 63.097 63.200 -0.015 0.000 0.774 209 S HN 0.508 nan 8.310 nan 0.000 0.501 210 N N 2.123 120.820 118.700 -0.004 0.000 2.300 210 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 210 N C 0.780 176.286 175.510 -0.007 0.000 1.016 210 N CA 1.510 54.557 53.050 -0.006 0.000 0.876 210 N CB -0.086 38.399 38.487 -0.004 0.000 0.979 210 N HN 0.633 nan 8.380 nan 0.000 0.432 211 T N -1.956 112.596 114.554 -0.003 0.000 3.532 211 T HA 0.576 4.926 4.350 -0.000 0.000 0.241 211 T C -0.807 173.893 174.700 0.000 0.000 1.238 211 T CA -0.713 61.384 62.100 -0.004 0.000 1.405 211 T CB -0.183 68.684 68.868 -0.000 0.000 0.971 211 T HN -0.106 nan 8.240 nan 0.000 0.640 212 S N 1.356 117.055 115.700 -0.001 0.000 2.548 212 S HA 0.507 4.976 4.470 -0.000 0.000 0.276 212 S C -0.855 173.740 174.600 -0.009 0.000 1.129 212 S CA -0.917 57.289 58.200 0.009 0.000 0.931 212 S CB 2.166 65.388 63.200 0.037 0.000 1.068 212 S HN 0.637 nan 8.310 nan 0.000 0.480 213 Q N 1.435 121.220 119.800 -0.025 0.000 2.257 213 Q HA 0.674 5.013 4.340 -0.000 0.000 0.262 213 Q C -1.005 174.924 176.000 -0.119 0.000 0.997 213 Q CA -0.632 55.125 55.803 -0.076 0.000 0.873 213 Q CB 1.969 30.656 28.738 -0.085 0.000 1.312 213 Q HN 0.566 nan 8.270 nan 0.000 0.450 214 I N 1.393 121.839 120.570 -0.206 0.000 2.478 214 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 214 I C -0.766 175.128 176.117 -0.372 0.000 1.042 214 I CA -0.372 60.718 61.300 -0.350 0.000 1.067 214 I CB 1.952 39.741 38.000 -0.351 0.000 1.233 214 I HN 0.506 nan 8.210 nan 0.000 0.431 215 E N 4.802 124.763 120.200 -0.398 0.000 2.238 215 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 215 E C -1.386 174.896 176.600 -0.531 0.000 0.887 215 E CA -0.763 55.366 56.400 -0.452 0.000 0.769 215 E CB 3.351 32.829 29.700 -0.370 0.000 1.187 215 E HN 0.213 nan 8.360 nan 0.000 0.416 216 V N 3.367 122.892 119.914 -0.648 0.000 2.540 216 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 216 V C -1.426 174.162 176.094 -0.843 0.000 1.035 216 V CA -0.732 61.208 62.300 -0.600 0.000 0.873 216 V CB 1.032 32.686 31.823 -0.283 0.000 0.992 216 V HN 0.594 nan 8.190 nan 0.000 0.428 217 Y N 5.277 125.118 120.300 -0.765 0.000 2.326 217 Y HA 0.731 5.281 4.550 -0.000 0.000 0.331 217 Y C -0.153 175.387 175.900 -0.600 0.000 0.962 217 Y CA -0.506 57.153 58.100 -0.735 0.000 1.167 217 Y CB 1.609 39.412 38.460 -1.096 0.000 1.148 217 Y HN 0.421 nan 8.280 nan 0.000 0.463 218 L N 2.597 123.676 121.223 -0.239 0.000 2.333 218 L HA 0.859 5.199 4.340 -0.000 0.000 0.263 218 L C -0.382 176.474 176.870 -0.023 0.000 1.014 218 L CA -0.993 53.737 54.840 -0.182 0.000 0.820 218 L CB 2.728 44.511 42.059 -0.461 0.000 1.352 218 L HN 0.612 nan 8.230 nan 0.000 0.421 219 T N -2.802 111.817 114.554 0.107 0.000 2.921 219 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 219 T C -0.264 174.595 174.700 0.266 0.000 1.013 219 T CA -0.764 61.426 62.100 0.149 0.000 0.990 219 T CB 1.492 70.420 68.868 0.101 0.000 1.023 219 T HN 0.648 nan 8.240 nan 0.000 0.447 220 T N 1.039 115.728 114.554 0.224 0.000 2.860 220 T HA 0.449 4.799 4.350 -0.000 0.000 0.299 220 T C 0.306 175.048 174.700 0.071 0.000 1.045 220 T CA -0.764 61.434 62.100 0.164 0.000 1.071 220 T CB 0.837 69.757 68.868 0.087 0.000 0.985 220 T HN 0.808 nan 8.240 nan 0.000 0.537 221 K N 0.000 120.403 120.400 0.005 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 221 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543