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 2byq_1_E DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSPMYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.315 176.300 0.025 0.000 2.045 -4 D CA 0.000 54.010 54.000 0.017 0.000 0.868 -4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -3 D N -0.143 120.272 120.400 0.024 0.000 2.091 -3 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 -3 D C 0.901 177.232 176.300 0.052 0.000 0.980 -3 D CA 1.273 55.294 54.000 0.035 0.000 0.831 -3 D CB -0.085 40.725 40.800 0.016 0.000 0.987 -3 D HN 0.199 nan 8.370 nan 0.000 0.460 -2 D N 0.572 120.990 120.400 0.030 0.000 2.144 -2 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 -2 D C 2.157 178.496 176.300 0.064 0.000 0.984 -2 D CA 0.788 54.810 54.000 0.036 0.000 0.834 -2 D CB -0.098 40.710 40.800 0.014 0.000 0.955 -2 D HN 0.299 nan 8.370 nan 0.000 0.465 -1 K N 0.292 120.720 120.400 0.047 0.000 2.063 -1 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 -1 K C 2.223 178.853 176.600 0.049 0.000 1.048 -1 K CA 0.507 56.820 56.287 0.043 0.000 0.928 -1 K CB -0.284 32.233 32.500 0.029 0.000 0.713 -1 K HN 0.120 nan 8.250 nan 0.000 0.442 0 L N 0.402 121.659 121.223 0.056 0.000 2.042 0 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 0 L C 2.275 179.169 176.870 0.041 0.000 1.076 0 L CA 1.631 56.499 54.840 0.046 0.000 0.749 0 L CB -0.188 41.905 42.059 0.057 0.000 0.893 0 L HN 0.272 nan 8.230 nan 0.000 0.432 1 H N -0.978 118.090 119.070 -0.004 0.000 2.307 1 H HA -0.131 4.425 4.556 -0.000 0.000 0.303 1 H C 2.517 177.844 175.328 -0.002 0.000 1.073 1 H CA 1.737 57.782 56.048 -0.005 0.000 1.338 1 H CB -0.096 29.664 29.762 -0.004 0.000 1.389 1 H HN 0.494 nan 8.280 nan 0.000 0.503 2 S N 0.470 116.240 115.700 0.117 0.000 2.493 2 S HA -0.200 4.270 4.470 -0.000 0.000 0.243 2 S C 1.677 176.285 174.600 0.014 0.000 0.991 2 S CA 1.319 59.558 58.200 0.064 0.000 0.957 2 S CB -0.189 63.049 63.200 0.062 0.000 0.756 2 S HN 0.696 nan 8.310 nan 0.000 0.521 3 Q N 0.204 120.001 119.800 -0.006 0.000 2.373 3 Q HA 0.403 4.743 4.340 -0.000 0.000 0.210 3 Q C 2.266 178.223 176.000 -0.071 0.000 0.913 3 Q CA 0.653 56.435 55.803 -0.035 0.000 0.911 3 Q CB -0.489 28.236 28.738 -0.021 0.000 1.040 3 Q HN 0.545 nan 8.270 nan 0.000 0.521 4 A N 2.532 125.289 122.820 -0.106 0.000 1.940 4 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 4 A C 1.877 179.387 177.584 -0.124 0.000 1.176 4 A CA 1.690 53.634 52.037 -0.155 0.000 0.631 4 A CB -0.497 18.322 19.000 -0.302 0.000 0.814 4 A HN 0.336 nan 8.150 nan 0.000 0.446 5 N N -0.184 118.462 118.700 -0.090 0.000 2.106 5 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 5 N C 1.616 177.085 175.510 -0.069 0.000 1.029 5 N CA 1.448 54.488 53.050 -0.017 0.000 0.848 5 N CB -0.636 37.881 38.487 0.049 0.000 1.007 5 N HN 0.395 nan 8.380 nan 0.000 0.423 6 L N 1.443 122.593 121.223 -0.121 0.000 2.046 6 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 6 L C 2.144 178.845 176.870 -0.282 0.000 1.077 6 L CA 1.397 56.091 54.840 -0.242 0.000 0.747 6 L CB -0.693 41.266 42.059 -0.168 0.000 0.896 6 L HN 0.103 nan 8.230 nan 0.000 0.432 7 M N -1.086 118.411 119.600 -0.171 0.000 2.202 7 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 7 M C 2.381 178.587 176.300 -0.157 0.000 1.063 7 M CA 1.796 57.010 55.300 -0.144 0.000 1.097 7 M CB -0.384 32.162 32.600 -0.090 0.000 1.382 7 M HN 0.282 nan 8.290 nan 0.000 0.413 8 R N 0.854 121.275 120.500 -0.132 0.000 2.057 8 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 8 R C 2.151 178.360 176.300 -0.152 0.000 1.136 8 R CA 1.304 57.359 56.100 -0.074 0.000 0.952 8 R CB -0.437 29.879 30.300 0.026 0.000 0.848 8 R HN 0.259 nan 8.270 nan 0.000 0.430 9 L N 1.672 122.682 121.223 -0.354 0.000 1.990 9 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 9 L C 1.992 178.356 176.870 -0.844 0.000 1.072 9 L CA 2.021 56.304 54.840 -0.928 0.000 0.755 9 L CB -0.429 40.713 42.059 -1.527 0.000 0.889 9 L HN 0.161 nan 8.230 nan 0.000 0.432 10 K N -0.902 119.005 120.400 -0.821 0.000 2.020 10 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 10 K C 2.334 178.621 176.600 -0.523 0.000 1.050 10 K CA 1.854 57.680 56.287 -0.768 0.000 0.929 10 K CB -0.642 31.628 32.500 -0.382 0.000 0.714 10 K HN 0.442 nan 8.250 nan 0.000 0.443 11 S N 1.255 116.799 115.700 -0.260 0.000 2.359 11 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 11 S C 1.483 175.999 174.600 -0.140 0.000 1.038 11 S CA 1.930 60.060 58.200 -0.116 0.000 1.051 11 S CB -0.365 62.792 63.200 -0.072 0.000 0.944 11 S HN 0.209 nan 8.310 nan 0.000 0.433 12 D N 0.879 121.175 120.400 -0.173 0.000 2.218 12 D HA -0.021 4.619 4.640 -0.000 0.000 0.204 12 D C 1.880 178.082 176.300 -0.163 0.000 0.976 12 D CA 0.633 54.566 54.000 -0.112 0.000 0.853 12 D CB -0.251 40.531 40.800 -0.030 0.000 0.939 12 D HN 0.386 nan 8.370 nan 0.000 0.481 13 L N -0.785 120.221 121.223 -0.362 0.000 2.071 13 L HA 0.005 4.345 4.340 -0.000 0.000 0.201 13 L C 2.045 178.783 176.870 -0.221 0.000 1.076 13 L CA 0.690 55.304 54.840 -0.377 0.000 0.755 13 L CB -0.323 41.363 42.059 -0.621 0.000 0.915 13 L HN -0.036 nan 8.230 nan 0.000 0.445 14 F N -0.603 119.348 119.950 0.001 0.000 2.699 14 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 14 F C 0.639 176.460 175.800 0.035 0.000 1.154 14 F CA 0.009 58.030 58.000 0.036 0.000 1.457 14 F CB -0.086 38.932 39.000 0.030 0.000 1.106 14 F HN 0.135 nan 8.300 nan 0.000 0.585 15 N N 1.131 119.911 118.700 0.133 0.000 2.399 15 N HA 0.289 5.029 4.740 -0.000 0.000 0.280 15 N C -0.732 174.815 175.510 0.061 0.000 1.008 15 N CA -0.472 52.635 53.050 0.094 0.000 0.894 15 N CB 1.903 40.433 38.487 0.072 0.000 1.273 15 N HN 0.052 nan 8.380 nan 0.000 0.486 16 R N 1.710 122.251 120.500 0.069 0.000 1.609 16 R HA -0.169 4.171 4.340 -0.000 0.000 0.404 16 R C -1.006 175.345 176.300 0.085 0.000 1.220 16 R CA 0.347 56.485 56.100 0.064 0.000 0.839 16 R CB -1.263 29.066 30.300 0.048 0.000 2.757 16 R HN 0.864 nan 8.270 nan 0.000 0.495 17 S N 2.993 118.749 115.700 0.093 0.000 3.727 17 S HA -0.090 4.380 4.470 -0.000 0.000 0.444 17 S C -2.120 172.571 174.600 0.152 0.000 0.867 17 S CA 0.290 58.563 58.200 0.122 0.000 1.324 17 S CB -0.139 63.148 63.200 0.145 0.000 0.890 17 S HN 0.495 nan 8.310 nan 0.000 0.599 18 P HA 0.364 nan 4.420 nan 0.000 0.269 18 P C 0.135 177.518 177.300 0.138 0.000 1.252 18 P CA 0.306 63.490 63.100 0.140 0.000 0.780 18 P CB -0.233 31.526 31.700 0.099 0.000 0.829 19 M N 2.073 121.782 119.600 0.181 0.000 3.968 19 M HA -0.222 4.258 4.480 -0.000 0.000 0.158 19 M C -0.154 176.258 176.300 0.188 0.000 1.518 19 M CA 0.235 55.653 55.300 0.195 0.000 1.072 19 M CB -2.322 30.360 32.600 0.136 0.000 1.340 19 M HN 0.367 nan 8.290 nan 0.000 0.278 20 Y N 6.078 126.450 120.300 0.120 0.000 2.881 20 Y HA 0.238 4.788 4.550 -0.000 0.000 0.335 20 Y C -1.565 174.360 175.900 0.043 0.000 1.263 20 Y CA -0.436 57.702 58.100 0.062 0.000 1.572 20 Y CB 0.623 39.118 38.460 0.057 0.000 1.237 20 Y HN 0.385 nan 8.280 nan 0.000 0.568 21 P HA 0.292 nan 4.420 nan 0.000 0.258 21 P C 0.017 177.044 177.300 -0.454 0.000 1.416 21 P CA 0.802 63.703 63.100 -0.330 0.000 0.927 21 P CB 0.087 31.677 31.700 -0.184 0.000 1.444 22 G N 1.224 109.326 108.800 -1.163 0.000 2.663 22 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 22 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 22 G C -3.166 171.156 174.900 -0.964 0.000 1.288 22 G CA -0.954 43.451 45.100 -1.157 0.000 0.836 22 G HN 0.039 nan 8.290 nan 0.000 0.584 23 P HA 0.446 nan 4.420 nan 0.000 0.272 23 P C 0.306 177.494 177.300 -0.187 0.000 1.230 23 P CA 0.592 63.426 63.100 -0.443 0.000 0.788 23 P CB 1.019 32.412 31.700 -0.512 0.000 0.949 24 T N -2.775 111.728 114.554 -0.084 0.000 2.865 24 T HA 0.385 4.735 4.350 -0.000 0.000 0.294 24 T C 1.001 175.718 174.700 0.028 0.000 1.119 24 T CA -0.884 61.221 62.100 0.008 0.000 1.007 24 T CB 1.568 70.432 68.868 -0.007 0.000 1.225 24 T HN 0.124 nan 8.240 nan 0.000 0.515 25 K N 0.142 120.578 120.400 0.060 0.000 2.103 25 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 25 K C 1.596 178.208 176.600 0.021 0.000 1.048 25 K CA 1.636 57.962 56.287 0.065 0.000 0.930 25 K CB -0.239 32.303 32.500 0.070 0.000 0.716 25 K HN 0.524 nan 8.250 nan 0.000 0.444 26 D N 0.715 121.120 120.400 0.009 0.000 2.158 26 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 26 D C 0.308 176.610 176.300 0.002 0.000 0.995 26 D CA 1.195 55.195 54.000 -0.000 0.000 0.846 26 D CB -0.019 40.780 40.800 -0.000 0.000 0.941 26 D HN 0.104 nan 8.370 nan 0.000 0.456 27 D N -0.686 119.714 120.400 0.001 0.000 2.613 27 D HA 0.209 4.849 4.640 -0.000 0.000 0.312 27 D C -2.755 173.537 176.300 -0.013 0.000 1.202 27 D CA -2.110 51.892 54.000 0.003 0.000 0.825 27 D CB 0.852 41.663 40.800 0.017 0.000 1.113 27 D HN -0.065 nan 8.370 nan 0.000 0.502 28 P HA 0.282 nan 4.420 nan 0.000 0.272 28 P C -0.686 176.604 177.300 -0.018 0.000 1.223 28 P CA -0.522 62.576 63.100 -0.003 0.000 0.784 28 P CB 1.022 32.742 31.700 0.033 0.000 0.923 29 L N 0.947 122.148 121.223 -0.037 0.000 2.436 29 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 29 L C -1.075 175.805 176.870 0.017 0.000 0.974 29 L CA -0.173 54.651 54.840 -0.027 0.000 0.826 29 L CB 1.972 43.960 42.059 -0.119 0.000 1.291 29 L HN 0.208 nan 8.230 nan 0.000 0.406 30 T N 4.095 118.687 114.554 0.063 0.000 2.771 30 T HA 0.549 4.899 4.350 -0.000 0.000 0.281 30 T C -0.569 174.217 174.700 0.144 0.000 0.982 30 T CA -0.337 61.815 62.100 0.087 0.000 0.978 30 T CB 1.448 70.361 68.868 0.075 0.000 0.930 30 T HN 0.350 nan 8.240 nan 0.000 0.447 31 V N 3.485 123.490 119.914 0.153 0.000 2.417 31 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 31 V C 0.471 176.667 176.094 0.169 0.000 1.024 31 V CA -0.948 61.482 62.300 0.217 0.000 0.861 31 V CB 1.441 33.381 31.823 0.196 0.000 0.985 31 V HN 0.885 nan 8.190 nan 0.000 0.436 32 T N 6.608 121.262 114.554 0.166 0.000 2.817 32 T HA 0.589 4.939 4.350 -0.000 0.000 0.293 32 T C -0.253 174.497 174.700 0.082 0.000 0.964 32 T CA -0.140 62.023 62.100 0.107 0.000 1.085 32 T CB 0.602 69.516 68.868 0.077 0.000 0.921 32 T HN 0.391 nan 8.240 nan 0.000 0.502 33 L N 2.712 123.964 121.223 0.049 0.000 2.329 33 L HA 0.762 5.102 4.340 -0.000 0.000 0.279 33 L C 0.534 177.354 176.870 -0.083 0.000 1.014 33 L CA -0.728 54.087 54.840 -0.042 0.000 0.814 33 L CB 1.840 43.911 42.059 0.021 0.000 1.257 33 L HN 0.780 nan 8.230 nan 0.000 0.424 34 G N 2.019 110.672 108.800 -0.245 0.000 2.620 34 G HA2 0.685 4.645 3.960 -0.000 0.000 0.301 34 G HA3 0.685 4.645 3.960 -0.000 0.000 0.301 34 G C -1.731 172.915 174.900 -0.425 0.000 1.347 34 G CA -0.289 44.706 45.100 -0.175 0.000 0.971 34 G HN 0.276 nan 8.290 nan 0.000 0.488 35 F N 0.909 120.806 119.950 -0.089 0.000 2.460 35 F HA 0.399 4.926 4.527 -0.000 0.000 0.341 35 F C 0.533 176.281 175.800 -0.087 0.000 1.130 35 F CA -0.592 57.323 58.000 -0.141 0.000 0.962 35 F CB 2.730 41.545 39.000 -0.308 0.000 1.171 35 F HN 0.218 nan 8.300 nan 0.000 0.436 36 T N 5.250 119.838 114.554 0.057 0.000 2.727 36 T HA 0.275 4.625 4.350 -0.000 0.000 0.298 36 T C -0.474 174.156 174.700 -0.117 0.000 0.942 36 T CA -0.309 61.756 62.100 -0.059 0.000 0.997 36 T CB 0.401 69.175 68.868 -0.157 0.000 0.917 36 T HN 0.251 nan 8.240 nan 0.000 0.487 37 L N 4.406 125.632 121.223 0.005 0.000 2.313 37 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 37 L C 1.062 177.997 176.870 0.107 0.000 1.092 37 L CA 0.472 55.364 54.840 0.087 0.000 0.831 37 L CB 0.813 42.952 42.059 0.134 0.000 1.159 37 L HN 0.663 nan 8.230 nan 0.000 0.442 38 Q N 1.678 121.464 119.800 -0.024 0.000 2.304 38 Q HA 0.139 4.479 4.340 -0.000 0.000 0.204 38 Q C -0.461 175.313 176.000 -0.376 0.000 0.936 38 Q CA 0.591 56.299 55.803 -0.157 0.000 0.878 38 Q CB 0.683 29.293 28.738 -0.213 0.000 0.983 38 Q HN 0.721 nan 8.270 nan 0.000 0.516 39 D N -1.113 119.154 120.400 -0.222 0.000 2.769 39 D HA 0.237 4.877 4.640 -0.000 0.000 0.219 39 D C -1.585 174.762 176.300 0.078 0.000 1.245 39 D CA -0.455 53.371 54.000 -0.290 0.000 0.801 39 D CB 1.474 42.138 40.800 -0.226 0.000 1.598 39 D HN 0.016 nan 8.370 nan 0.000 0.485 40 I N 3.614 124.327 120.570 0.239 0.000 2.310 40 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 40 I C 1.564 177.830 176.117 0.248 0.000 1.073 40 I CA -0.704 60.705 61.300 0.181 0.000 1.216 40 I CB 1.325 39.318 38.000 -0.012 0.000 1.415 40 I HN 0.205 nan 8.210 nan 0.000 0.480 41 V N 4.712 124.718 119.914 0.154 0.000 2.295 41 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 41 V C 0.937 177.160 176.094 0.215 0.000 1.049 41 V CA 1.667 64.049 62.300 0.137 0.000 1.024 41 V CB -0.398 31.465 31.823 0.065 0.000 0.648 41 V HN 0.781 nan 8.190 nan 0.000 0.447 42 K N -0.877 119.657 120.400 0.223 0.000 2.527 42 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 42 K C -1.625 175.087 176.600 0.187 0.000 0.937 42 K CA -0.278 56.153 56.287 0.240 0.000 0.826 42 K CB 2.204 34.783 32.500 0.132 0.000 1.359 42 K HN 0.102 nan 8.250 nan 0.000 0.434 43 A N 3.172 126.125 122.820 0.222 0.000 2.410 43 A HA 0.266 4.586 4.320 -0.000 0.000 0.289 43 A C -1.458 176.187 177.584 0.101 0.000 1.200 43 A CA -0.655 51.435 52.037 0.089 0.000 0.751 43 A CB 0.867 19.870 19.000 0.004 0.000 1.161 43 A HN 0.756 nan 8.150 nan 0.000 0.459 44 D N 2.922 123.348 120.400 0.045 0.000 2.411 44 D HA 0.146 4.786 4.640 -0.000 0.000 0.225 44 D C 1.179 177.488 176.300 0.015 0.000 1.156 44 D CA 0.463 54.484 54.000 0.036 0.000 0.874 44 D CB 1.193 42.003 40.800 0.018 0.000 1.034 44 D HN 0.521 nan 8.370 nan 0.000 0.502 45 S N 1.978 117.695 115.700 0.028 0.000 2.527 45 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 45 S C 1.591 176.192 174.600 0.002 0.000 0.985 45 S CA 0.893 59.099 58.200 0.011 0.000 0.921 45 S CB 0.114 63.327 63.200 0.021 0.000 0.772 45 S HN 0.378 nan 8.310 nan 0.000 0.529 46 S N 0.811 116.514 115.700 0.006 0.000 2.478 46 S HA 0.013 4.483 4.470 -0.000 0.000 0.222 46 S C 1.671 176.267 174.600 -0.006 0.000 1.008 46 S CA 0.755 58.956 58.200 0.001 0.000 0.928 46 S CB -0.501 62.703 63.200 0.007 0.000 0.781 46 S HN 0.751 nan 8.310 nan 0.000 0.518 47 T N -1.810 112.738 114.554 -0.011 0.000 3.003 47 T HA 0.263 4.613 4.350 -0.000 0.000 0.261 47 T C 0.164 174.843 174.700 -0.035 0.000 1.003 47 T CA -0.244 61.844 62.100 -0.019 0.000 0.917 47 T CB -0.319 68.540 68.868 -0.016 0.000 1.084 47 T HN 0.188 nan 8.240 nan 0.000 0.522 48 N N 2.211 120.887 118.700 -0.041 0.000 2.727 48 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 48 N C -0.897 174.543 175.510 -0.116 0.000 1.048 48 N CA 0.800 53.809 53.050 -0.069 0.000 0.714 48 N CB -1.362 37.087 38.487 -0.064 0.000 0.959 48 N HN 0.748 nan 8.380 nan 0.000 0.544 49 E N -0.387 119.751 120.200 -0.103 0.000 2.179 49 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 49 E C -0.160 176.342 176.600 -0.162 0.000 0.945 49 E CA -0.788 55.525 56.400 -0.144 0.000 0.792 49 E CB 2.079 31.741 29.700 -0.063 0.000 1.125 49 E HN -0.066 nan 8.360 nan 0.000 0.397 50 V N 2.355 122.083 119.914 -0.309 0.000 2.815 50 V HA 0.272 4.392 4.120 -0.000 0.000 0.314 50 V C -0.877 175.274 176.094 0.096 0.000 1.064 50 V CA -0.812 61.392 62.300 -0.160 0.000 0.952 50 V CB 2.149 33.830 31.823 -0.236 0.000 1.020 50 V HN 0.639 nan 8.190 nan 0.000 0.439 51 D N 3.246 123.727 120.400 0.134 0.000 2.425 51 D HA 0.641 5.281 4.640 -0.000 0.000 0.240 51 D C -0.753 175.650 176.300 0.172 0.000 1.080 51 D CA -0.003 54.101 54.000 0.173 0.000 0.836 51 D CB 1.626 42.492 40.800 0.109 0.000 1.125 51 D HN 0.257 nan 8.370 nan 0.000 0.525 52 L N 1.362 122.712 121.223 0.212 0.000 2.334 52 L HA 0.666 5.006 4.340 -0.000 0.000 0.273 52 L C -0.521 176.421 176.870 0.120 0.000 1.013 52 L CA -1.101 53.850 54.840 0.185 0.000 0.816 52 L CB 2.120 44.326 42.059 0.244 0.000 1.278 52 L HN 0.006 nan 8.230 nan 0.000 0.431 53 V N 2.427 122.380 119.914 0.064 0.000 2.407 53 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 53 V C -1.051 175.022 176.094 -0.034 0.000 1.018 53 V CA -0.540 61.712 62.300 -0.080 0.000 0.842 53 V CB 1.198 32.961 31.823 -0.100 0.000 0.996 53 V HN 0.662 nan 8.190 nan 0.000 0.426 54 Y N 3.759 124.027 120.300 -0.053 0.000 2.677 54 Y HA 0.875 5.425 4.550 0.000 0.000 0.334 54 Y C -1.138 174.709 175.900 -0.088 0.000 1.154 54 Y CA -2.098 55.924 58.100 -0.130 0.000 1.070 54 Y CB 1.471 39.913 38.460 -0.028 0.000 1.294 54 Y HN 0.592 nan 8.280 nan 0.000 0.475 55 Y N -1.128 119.293 120.300 0.202 0.000 2.499 55 Y HA 0.687 5.237 4.550 0.000 0.000 0.347 55 Y C -0.725 175.221 175.900 0.077 0.000 0.987 55 Y CA -1.474 56.681 58.100 0.092 0.000 1.044 55 Y CB 2.056 40.481 38.460 -0.059 0.000 1.245 55 Y HN 0.778 nan 8.280 nan 0.000 0.461 56 E N 2.817 123.093 120.200 0.125 0.000 2.129 56 E HA 0.171 4.521 4.350 -0.000 0.000 0.268 56 E C -1.393 175.073 176.600 -0.224 0.000 0.900 56 E CA -0.804 55.406 56.400 -0.318 0.000 0.755 56 E CB 1.394 30.939 29.700 -0.258 0.000 1.117 56 E HN 0.831 nan 8.360 nan 0.000 0.410 57 Q N 4.071 123.719 119.800 -0.253 0.000 2.274 57 Q HA 0.181 4.521 4.340 -0.000 0.000 0.256 57 Q C -1.055 174.901 176.000 -0.074 0.000 0.927 57 Q CA -0.365 55.362 55.803 -0.127 0.000 0.939 57 Q CB 1.122 29.813 28.738 -0.078 0.000 1.201 57 Q HN 0.544 nan 8.270 nan 0.000 0.426 58 Q N 3.287 123.125 119.800 0.064 0.000 2.316 58 Q HA 0.497 4.837 4.340 -0.000 0.000 0.264 58 Q C -1.189 174.985 176.000 0.290 0.000 0.987 58 Q CA -0.467 55.484 55.803 0.246 0.000 0.852 58 Q CB 2.125 31.141 28.738 0.462 0.000 1.287 58 Q HN 0.475 nan 8.270 nan 0.000 0.448 59 R N 2.144 122.817 120.500 0.288 0.000 2.575 59 R HA 0.589 4.929 4.340 -0.000 0.000 0.293 59 R C -1.375 175.146 176.300 0.369 0.000 0.983 59 R CA -0.566 55.636 56.100 0.170 0.000 0.887 59 R CB 1.479 31.807 30.300 0.046 0.000 1.184 59 R HN 0.673 nan 8.270 nan 0.000 0.445 60 W N 0.999 122.329 121.300 0.050 0.000 3.098 60 W HA 0.640 5.300 4.660 -0.000 0.000 0.367 60 W C -1.560 174.956 176.519 -0.006 0.000 1.163 60 W CA -1.119 56.251 57.345 0.041 0.000 1.113 60 W CB 1.136 30.658 29.460 0.103 0.000 1.501 60 W HN 0.177 nan 8.180 nan 0.000 0.598 61 K N 1.447 121.922 120.400 0.124 0.000 2.468 61 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 61 K C -2.001 174.600 176.600 0.001 0.000 0.932 61 K CA -0.730 55.534 56.287 -0.038 0.000 0.794 61 K CB 1.795 34.276 32.500 -0.031 0.000 1.241 61 K HN 0.740 nan 8.250 nan 0.000 0.428 62 L N 4.341 125.514 121.223 -0.083 0.000 2.441 62 L HA 0.272 4.612 4.340 -0.000 0.000 0.270 62 L C 0.805 177.608 176.870 -0.111 0.000 0.973 62 L CA -0.774 53.984 54.840 -0.136 0.000 0.842 62 L CB 1.760 43.680 42.059 -0.232 0.000 1.239 62 L HN 0.728 nan 8.230 nan 0.000 0.406 63 N N 0.772 119.419 118.700 -0.088 0.000 2.137 63 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 63 N C 1.669 177.165 175.510 -0.023 0.000 1.017 63 N CA 1.846 54.868 53.050 -0.046 0.000 0.859 63 N CB 0.138 38.611 38.487 -0.024 0.000 1.002 63 N HN 0.703 nan 8.380 nan 0.000 0.428 64 S N 0.021 115.690 115.700 -0.052 0.000 2.474 64 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 64 S C 1.653 176.276 174.600 0.038 0.000 0.997 64 S CA 0.506 58.704 58.200 -0.004 0.000 0.949 64 S CB -0.203 62.985 63.200 -0.021 0.000 0.766 64 S HN 0.258 nan 8.310 nan 0.000 0.517 65 L N 0.245 121.488 121.223 0.033 0.000 2.741 65 L HA 0.452 4.792 4.340 -0.000 0.000 0.237 65 L C 0.511 177.523 176.870 0.236 0.000 1.178 65 L CA -0.181 54.743 54.840 0.139 0.000 0.973 65 L CB -0.060 42.069 42.059 0.116 0.000 1.255 65 L HN 0.300 nan 8.230 nan 0.000 0.498 66 M N 0.879 120.560 119.600 0.136 0.000 2.216 66 M HA 0.318 4.798 4.480 -0.000 0.000 0.356 66 M C -1.021 175.432 176.300 0.255 0.000 1.205 66 M CA -0.208 55.135 55.300 0.073 0.000 1.122 66 M CB 1.030 33.628 32.600 -0.003 0.000 1.571 66 M HN 0.185 nan 8.290 nan 0.000 0.464 67 W N 3.149 124.482 121.300 0.055 0.000 3.066 67 W HA 0.532 5.192 4.660 0.000 0.000 0.330 67 W C -2.269 174.340 176.519 0.149 0.000 1.253 67 W CA -1.080 56.319 57.345 0.091 0.000 1.187 67 W CB 0.400 29.866 29.460 0.010 0.000 1.434 67 W HN 0.532 nan 8.180 nan 0.000 0.572 68 D N 2.582 123.202 120.400 0.366 0.000 2.329 68 D HA 0.439 5.079 4.640 -0.000 0.000 0.232 68 D C -1.523 175.005 176.300 0.379 0.000 1.088 68 D CA -2.227 51.897 54.000 0.205 0.000 0.835 68 D CB 2.295 43.183 40.800 0.147 0.000 1.078 68 D HN 0.040 nan 8.370 nan 0.000 0.495 69 P HA -0.196 nan 4.420 nan 0.000 0.219 69 P C 0.288 177.725 177.300 0.229 0.000 1.153 69 P CA 1.212 64.466 63.100 0.256 0.000 0.865 69 P CB 0.124 31.816 31.700 -0.014 0.000 0.788 70 N N -1.252 117.523 118.700 0.126 0.000 2.515 70 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 70 N C 1.217 176.739 175.510 0.020 0.000 1.109 70 N CA 0.580 53.666 53.050 0.062 0.000 0.903 70 N CB -0.493 38.009 38.487 0.024 0.000 0.969 70 N HN 0.246 nan 8.380 nan 0.000 0.450 71 E N -0.704 119.523 120.200 0.044 0.000 2.371 71 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 71 E C 0.120 176.335 176.600 -0.641 0.000 1.012 71 E CA 0.657 56.900 56.400 -0.260 0.000 0.860 71 E CB 0.091 29.651 29.700 -0.233 0.000 0.811 71 E HN 0.566 nan 8.360 nan 0.000 0.502 72 Y N -0.606 119.728 120.300 0.056 0.000 2.717 72 Y HA 0.343 4.893 4.550 -0.000 0.000 0.250 72 Y C 0.923 176.842 175.900 0.031 0.000 1.149 72 Y CA -0.057 58.047 58.100 0.008 0.000 1.211 72 Y CB 1.238 39.660 38.460 -0.064 0.000 1.289 72 Y HN 0.021 nan 8.280 nan 0.000 0.552 73 G N 1.563 110.432 108.800 0.115 0.000 2.326 73 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.286 73 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.286 73 G C 0.205 175.174 174.900 0.114 0.000 1.096 73 G CA 0.357 45.513 45.100 0.094 0.000 1.003 73 G HN 0.660 nan 8.290 nan 0.000 0.503 74 N N -2.057 116.719 118.700 0.127 0.000 2.713 74 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 74 N C 0.715 176.317 175.510 0.153 0.000 1.117 74 N CA 1.060 54.175 53.050 0.109 0.000 0.770 74 N CB -0.839 37.680 38.487 0.054 0.000 1.137 74 N HN 0.796 nan 8.380 nan 0.000 0.566 75 I N 1.313 122.020 120.570 0.228 0.000 2.671 75 I HA -0.101 4.069 4.170 -0.000 0.000 0.285 75 I C 1.913 178.295 176.117 0.443 0.000 1.148 75 I CA 0.685 62.145 61.300 0.267 0.000 1.386 75 I CB 0.448 38.554 38.000 0.177 0.000 1.406 75 I HN 0.309 nan 8.210 nan 0.000 0.540 76 T N 1.451 116.200 114.554 0.325 0.000 2.976 76 T HA 0.056 4.406 4.350 -0.000 0.000 0.257 76 T C 0.163 175.174 174.700 0.518 0.000 1.051 76 T CA 0.490 62.766 62.100 0.292 0.000 1.141 76 T CB -0.097 68.862 68.868 0.151 0.000 0.881 76 T HN 0.734 nan 8.240 nan 0.000 0.461 77 D N 0.067 120.781 120.400 0.523 0.000 2.692 77 D HA 0.566 5.206 4.640 -0.000 0.000 0.303 77 D C -1.010 175.581 176.300 0.484 0.000 1.278 77 D CA -1.206 53.101 54.000 0.513 0.000 0.852 77 D CB 0.829 41.751 40.800 0.204 0.000 1.375 77 D HN 0.383 nan 8.370 nan 0.000 0.453 78 F N -3.352 116.689 119.950 0.153 0.000 2.719 78 F HA 0.731 5.258 4.527 0.000 0.000 0.309 78 F C -1.307 174.529 175.800 0.059 0.000 1.138 78 F CA -1.386 56.649 58.000 0.058 0.000 0.943 78 F CB 1.227 40.210 39.000 -0.027 0.000 1.304 78 F HN 0.210 nan 8.300 nan 0.000 0.445 79 R N 1.097 121.687 120.500 0.150 0.000 2.410 79 R HA 0.711 5.051 4.340 -0.000 0.000 0.288 79 R C -0.508 175.911 176.300 0.198 0.000 1.051 79 R CA -0.280 55.863 56.100 0.073 0.000 1.021 79 R CB 1.531 31.881 30.300 0.083 0.000 1.032 79 R HN 0.882 nan 8.270 nan 0.000 0.481 80 T N 0.149 114.768 114.554 0.108 0.000 2.883 80 T HA 0.312 4.662 4.350 -0.000 0.000 0.301 80 T C -0.736 174.002 174.700 0.064 0.000 1.158 80 T CA -0.595 61.608 62.100 0.171 0.000 1.007 80 T CB 1.251 70.303 68.868 0.307 0.000 1.186 80 T HN 0.485 nan 8.240 nan 0.000 0.499 81 S N 1.509 117.226 115.700 0.028 0.000 2.558 81 S HA 0.362 4.832 4.470 -0.000 0.000 0.288 81 S C 1.595 176.152 174.600 -0.071 0.000 1.318 81 S CA 0.241 58.432 58.200 -0.015 0.000 1.056 81 S CB 0.211 63.387 63.200 -0.040 0.000 0.853 81 S HN 0.916 nan 8.310 nan 0.000 0.505 82 A N 4.415 127.184 122.820 -0.085 0.000 2.066 82 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 82 A C 2.212 179.682 177.584 -0.191 0.000 1.157 82 A CA 1.374 53.269 52.037 -0.236 0.000 0.670 82 A CB -0.937 17.861 19.000 -0.336 0.000 0.804 82 A HN 1.146 nan 8.150 nan 0.000 0.453 83 A N -0.232 122.514 122.820 -0.124 0.000 2.016 83 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 83 A C 1.517 179.020 177.584 -0.136 0.000 1.162 83 A CA 1.463 53.433 52.037 -0.112 0.000 0.662 83 A CB -0.336 18.616 19.000 -0.079 0.000 0.812 83 A HN 0.364 nan 8.150 nan 0.000 0.450 84 D N -0.256 120.026 120.400 -0.197 0.000 2.348 84 D HA 0.086 4.726 4.640 -0.000 0.000 0.216 84 D C 0.677 176.789 176.300 -0.314 0.000 0.970 84 D CA 0.856 54.633 54.000 -0.372 0.000 0.889 84 D CB -0.067 40.364 40.800 -0.616 0.000 0.912 84 D HN 0.717 nan 8.370 nan 0.000 0.524 85 I N -5.237 115.274 120.570 -0.098 0.000 3.074 85 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 85 I C -0.816 175.414 176.117 0.188 0.000 1.153 85 I CA -1.603 59.765 61.300 0.113 0.000 0.993 85 I CB 1.594 39.713 38.000 0.198 0.000 1.237 85 I HN -0.233 nan 8.210 nan 0.000 0.443 86 W N 3.877 125.287 121.300 0.184 0.000 2.210 86 W HA 0.518 5.178 4.660 -0.000 0.000 0.330 86 W C -0.551 176.034 176.519 0.108 0.000 1.334 86 W CA 0.658 58.100 57.345 0.162 0.000 1.227 86 W CB 0.920 30.568 29.460 0.312 0.000 1.178 86 W HN 0.727 nan 8.180 nan 0.000 0.560 87 T N 4.834 118.814 114.554 -0.957 0.000 2.893 87 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 87 T C -2.727 170.838 174.700 -1.891 0.000 1.028 87 T CA -2.255 59.185 62.100 -1.100 0.000 0.995 87 T CB 1.600 70.103 68.868 -0.610 0.000 1.051 87 T HN 0.161 nan 8.240 nan 0.000 0.470 88 P HA 0.221 nan 4.420 nan 0.000 0.276 88 P C -0.161 176.917 177.300 -0.370 0.000 1.230 88 P CA -0.388 62.202 63.100 -0.851 0.000 0.776 88 P CB 0.393 31.834 31.700 -0.431 0.000 0.888 89 D N 4.167 124.494 120.400 -0.121 0.000 2.801 89 D HA 0.025 4.665 4.640 -0.000 0.000 0.232 89 D C -0.293 176.103 176.300 0.159 0.000 1.128 89 D CA -0.113 53.908 54.000 0.033 0.000 1.003 89 D CB -0.257 40.623 40.800 0.133 0.000 1.110 89 D HN 0.102 nan 8.370 nan 0.000 0.477 90 I N 1.863 122.525 120.570 0.152 0.000 2.379 90 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 90 I C 0.444 176.736 176.117 0.292 0.000 1.063 90 I CA -0.026 61.435 61.300 0.267 0.000 1.351 90 I CB 0.437 38.604 38.000 0.278 0.000 1.410 90 I HN 0.059 nan 8.210 nan 0.000 0.505 91 T N 4.927 119.670 114.554 0.315 0.000 2.863 91 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 91 T C 0.189 174.981 174.700 0.155 0.000 1.009 91 T CA -0.644 61.551 62.100 0.160 0.000 0.989 91 T CB 2.064 70.898 68.868 -0.057 0.000 1.004 91 T HN 0.668 nan 8.240 nan 0.000 0.455 92 A N 1.667 124.445 122.820 -0.069 0.000 2.450 92 A HA 0.434 4.754 4.320 -0.000 0.000 0.255 92 A C 0.155 177.662 177.584 -0.127 0.000 1.096 92 A CA -0.179 51.637 52.037 -0.369 0.000 0.778 92 A CB -0.113 18.566 19.000 -0.535 0.000 1.031 92 A HN 1.038 nan 8.150 nan 0.000 0.494 93 Y N 1.424 121.611 120.300 -0.188 0.000 2.397 93 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 93 Y C 2.013 177.906 175.900 -0.012 0.000 1.115 93 Y CA 1.268 59.362 58.100 -0.009 0.000 1.208 93 Y CB 0.447 38.960 38.460 0.089 0.000 1.046 93 Y HN 0.699 nan 8.280 nan 0.000 0.552 94 S N -0.454 115.313 115.700 0.112 0.000 2.573 94 S HA 0.126 4.596 4.470 -0.000 0.000 0.244 94 S C 0.397 175.054 174.600 0.095 0.000 0.984 94 S CA -0.432 57.831 58.200 0.106 0.000 1.001 94 S CB -0.481 62.803 63.200 0.141 0.000 0.788 94 S HN 0.225 nan 8.310 nan 0.000 0.456 95 S N 1.579 117.292 115.700 0.022 0.000 2.593 95 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 95 S C 0.895 175.500 174.600 0.008 0.000 1.334 95 S CA 0.282 58.503 58.200 0.035 0.000 1.015 95 S CB 1.060 64.239 63.200 -0.035 0.000 0.912 95 S HN 0.534 nan 8.310 nan 0.000 0.541 96 T N -0.664 113.905 114.554 0.025 0.000 3.087 96 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 96 T C 0.201 174.897 174.700 -0.008 0.000 0.956 96 T CA -0.591 61.509 62.100 0.001 0.000 0.894 96 T CB -0.087 68.784 68.868 0.004 0.000 1.160 96 T HN 0.725 nan 8.240 nan 0.000 0.532 97 R N 0.841 121.339 120.500 -0.004 0.000 2.739 97 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 97 R C -3.180 173.105 176.300 -0.024 0.000 1.010 97 R CA -1.988 54.104 56.100 -0.013 0.000 0.897 97 R CB 0.920 31.222 30.300 0.003 0.000 1.236 97 R HN 0.010 nan 8.270 nan 0.000 0.466 98 P HA -0.027 nan 4.420 nan 0.000 0.264 98 P C -0.514 176.777 177.300 -0.016 0.000 1.183 98 P CA -0.191 62.883 63.100 -0.044 0.000 0.763 98 P CB 0.340 32.013 31.700 -0.046 0.000 0.807 99 V N 3.377 123.286 119.914 -0.007 0.000 2.788 99 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 99 V C 0.637 176.731 176.094 0.000 0.000 1.069 99 V CA 0.242 62.555 62.300 0.022 0.000 1.173 99 V CB -0.393 31.464 31.823 0.058 0.000 0.925 99 V HN 0.484 nan 8.190 nan 0.000 0.492 100 Q N 2.313 122.106 119.800 -0.012 0.000 2.348 100 Q HA 0.484 4.824 4.340 -0.000 0.000 0.265 100 Q C -0.949 175.025 176.000 -0.044 0.000 0.998 100 Q CA -0.642 55.145 55.803 -0.026 0.000 0.831 100 Q CB 2.090 30.811 28.738 -0.028 0.000 1.251 100 Q HN 0.700 nan 8.270 nan 0.000 0.456 101 V N 4.588 124.484 119.914 -0.030 0.000 2.508 101 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 101 V C 0.789 176.857 176.094 -0.044 0.000 1.041 101 V CA 0.254 62.533 62.300 -0.035 0.000 1.016 101 V CB 0.547 32.366 31.823 -0.006 0.000 0.984 101 V HN 0.806 nan 8.190 nan 0.000 0.478 102 L N 3.507 124.694 121.223 -0.062 0.000 2.731 102 L HA 0.227 4.567 4.340 -0.000 0.000 0.240 102 L C 0.890 177.726 176.870 -0.056 0.000 1.120 102 L CA 0.275 55.080 54.840 -0.057 0.000 0.913 102 L CB 0.562 42.582 42.059 -0.065 0.000 1.213 102 L HN 0.790 nan 8.230 nan 0.000 0.515 103 S N -1.141 114.518 115.700 -0.067 0.000 2.536 103 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 103 S C -2.685 171.887 174.600 -0.047 0.000 1.083 103 S CA -1.514 56.638 58.200 -0.081 0.000 0.995 103 S CB 1.387 64.498 63.200 -0.147 0.000 1.058 103 S HN -0.205 nan 8.310 nan 0.000 0.488 104 P HA -0.010 nan 4.420 nan 0.000 0.261 104 P C -0.485 176.852 177.300 0.062 0.000 1.158 104 P CA 0.394 63.499 63.100 0.008 0.000 0.758 104 P CB 0.154 31.855 31.700 0.001 0.000 0.763 105 Q N 3.061 122.928 119.800 0.111 0.000 3.159 105 Q HA 0.218 4.558 4.340 -0.000 0.000 0.280 105 Q C 0.066 176.214 176.000 0.248 0.000 1.403 105 Q CA 0.405 56.350 55.803 0.238 0.000 0.957 105 Q CB -0.370 28.455 28.738 0.146 0.000 1.729 105 Q HN 0.495 nan 8.270 nan 0.000 0.551 106 I N 0.056 120.833 120.570 0.345 0.000 2.647 106 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 106 I C -0.470 175.864 176.117 0.362 0.000 1.078 106 I CA -0.909 60.530 61.300 0.231 0.000 1.048 106 I CB 2.133 40.200 38.000 0.112 0.000 1.239 106 I HN 0.220 nan 8.210 nan 0.000 0.421 107 A N 4.730 127.668 122.820 0.197 0.000 2.387 107 A HA 0.922 5.242 4.320 -0.000 0.000 0.298 107 A C -1.254 176.323 177.584 -0.012 0.000 1.165 107 A CA -0.650 51.498 52.037 0.185 0.000 0.814 107 A CB 1.848 20.864 19.000 0.027 0.000 1.357 107 A HN 0.390 nan 8.150 nan 0.000 0.443 108 V N 0.891 120.753 119.914 -0.086 0.000 2.444 108 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 108 V C -0.686 175.236 176.094 -0.287 0.000 1.022 108 V CA -0.386 61.806 62.300 -0.180 0.000 0.850 108 V CB 1.505 33.261 31.823 -0.112 0.000 0.992 108 V HN 0.651 nan 8.190 nan 0.000 0.426 109 V N 4.154 123.795 119.914 -0.454 0.000 2.435 109 V HA 0.571 4.691 4.120 -0.000 0.000 0.290 109 V C 0.285 176.284 176.094 -0.160 0.000 1.030 109 V CA -0.366 61.691 62.300 -0.406 0.000 0.881 109 V CB 1.923 33.379 31.823 -0.612 0.000 0.983 109 V HN 0.893 nan 8.190 nan 0.000 0.445 110 T N 2.092 116.562 114.554 -0.139 0.000 2.918 110 T HA 0.316 4.666 4.350 -0.000 0.000 0.286 110 T C 1.105 175.412 174.700 -0.654 0.000 1.026 110 T CA -0.128 61.847 62.100 -0.208 0.000 1.031 110 T CB 1.191 69.886 68.868 -0.287 0.000 1.046 110 T HN 0.998 nan 8.240 nan 0.000 0.479 111 H N 0.810 119.222 119.070 -1.096 0.000 2.492 111 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 111 H C 1.350 176.096 175.328 -0.971 0.000 1.095 111 H CA 1.805 56.659 56.048 -1.990 0.000 1.281 111 H CB -0.157 28.764 29.762 -1.403 0.000 1.374 111 H HN 0.577 nan 8.280 nan 0.000 0.545 112 D N -0.025 119.720 120.400 -1.091 0.000 2.336 112 D HA 0.049 4.689 4.640 -0.000 0.000 0.229 112 D C 1.536 177.613 176.300 -0.371 0.000 1.061 112 D CA 0.527 54.161 54.000 -0.609 0.000 0.875 112 D CB -0.533 39.927 40.800 -0.567 0.000 0.904 112 D HN 0.681 nan 8.370 nan 0.000 0.525 113 G N 0.916 109.505 108.800 -0.353 0.000 2.155 113 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 113 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 113 G C 0.311 175.079 174.900 -0.220 0.000 0.983 113 G CA 0.535 45.526 45.100 -0.182 0.000 0.676 113 G HN 0.778 nan 8.290 nan 0.000 0.528 114 S N -0.846 114.682 115.700 -0.286 0.000 2.537 114 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 114 S C -0.035 174.337 174.600 -0.379 0.000 1.272 114 S CA -0.338 57.680 58.200 -0.304 0.000 1.050 114 S CB 2.708 65.757 63.200 -0.252 0.000 0.961 114 S HN 0.984 nan 8.310 nan 0.000 0.496 115 V N 4.693 124.255 119.914 -0.586 0.000 2.555 115 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 115 V C -0.166 175.507 176.094 -0.702 0.000 1.038 115 V CA -0.766 61.083 62.300 -0.751 0.000 0.887 115 V CB 1.688 32.750 31.823 -1.269 0.000 0.991 115 V HN 1.055 nan 8.190 nan 0.000 0.434 116 M N 5.043 124.391 119.600 -0.420 0.000 2.464 116 M HA 0.767 5.247 4.480 -0.000 0.000 0.308 116 M C -2.444 173.847 176.300 -0.015 0.000 1.127 116 M CA -0.507 54.666 55.300 -0.210 0.000 0.913 116 M CB 2.330 34.854 32.600 -0.127 0.000 1.689 116 M HN 0.632 nan 8.290 nan 0.000 0.445 117 F N 5.366 125.266 119.950 -0.083 0.000 2.588 117 F HA 0.624 5.151 4.527 -0.000 0.000 0.318 117 F C -1.980 173.832 175.800 0.019 0.000 1.155 117 F CA -0.851 57.154 58.000 0.009 0.000 0.967 117 F CB 1.553 40.655 39.000 0.171 0.000 1.236 117 F HN 0.515 nan 8.300 nan 0.000 0.455 118 I N 7.880 128.123 120.570 -0.545 0.000 2.595 118 I HA 0.303 4.473 4.170 -0.000 0.000 0.275 118 I C -2.485 173.264 176.117 -0.614 0.000 1.092 118 I CA -1.697 59.322 61.300 -0.467 0.000 1.145 118 I CB 1.289 39.107 38.000 -0.302 0.000 1.276 118 I HN 0.298 nan 8.210 nan 0.000 0.497 119 P HA 0.224 nan 4.420 nan 0.000 0.276 119 P C -0.274 176.933 177.300 -0.155 0.000 1.253 119 P CA -0.109 62.756 63.100 -0.392 0.000 0.766 119 P CB 1.276 32.831 31.700 -0.242 0.000 0.845 120 A N 4.783 127.529 122.820 -0.122 0.000 2.366 120 A HA 0.372 4.692 4.320 -0.000 0.000 0.272 120 A C 0.129 177.632 177.584 -0.136 0.000 1.135 120 A CA -0.233 51.791 52.037 -0.022 0.000 0.804 120 A CB 0.183 19.204 19.000 0.036 0.000 1.064 120 A HN 0.573 nan 8.150 nan 0.000 0.499 121 Q N 1.512 121.119 119.800 -0.321 0.000 2.397 121 Q HA 0.470 4.810 4.340 -0.000 0.000 0.275 121 Q C -0.823 174.883 176.000 -0.490 0.000 1.090 121 Q CA -0.867 54.699 55.803 -0.396 0.000 0.809 121 Q CB 2.721 31.192 28.738 -0.445 0.000 1.362 121 Q HN 0.740 nan 8.270 nan 0.000 0.431 122 R N 2.270 122.625 120.500 -0.242 0.000 2.265 122 R HA 0.430 4.770 4.340 -0.000 0.000 0.328 122 R C -1.599 174.680 176.300 -0.035 0.000 0.969 122 R CA -0.581 55.432 56.100 -0.145 0.000 0.832 122 R CB 0.718 30.974 30.300 -0.073 0.000 1.139 122 R HN 0.601 nan 8.270 nan 0.000 0.457 123 L N 2.658 123.922 121.223 0.068 0.000 2.322 123 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 123 L C -0.906 176.109 176.870 0.241 0.000 1.014 123 L CA 0.043 55.003 54.840 0.200 0.000 0.815 123 L CB 2.200 44.489 42.059 0.384 0.000 1.247 123 L HN 0.460 nan 8.230 nan 0.000 0.421 124 S N 5.133 120.957 115.700 0.208 0.000 2.433 124 S HA 0.714 5.184 4.470 -0.000 0.000 0.310 124 S C -0.865 173.900 174.600 0.276 0.000 1.097 124 S CA -0.432 57.898 58.200 0.218 0.000 1.103 124 S CB 0.139 63.399 63.200 0.100 0.000 0.992 124 S HN 0.490 nan 8.310 nan 0.000 0.469 125 F N 1.168 121.129 119.950 0.019 0.000 2.620 125 F HA 0.692 5.219 4.527 -0.000 0.000 0.320 125 F C -0.576 175.227 175.800 0.004 0.000 1.069 125 F CA -1.634 56.366 58.000 -0.000 0.000 0.953 125 F CB 1.056 40.050 39.000 -0.011 0.000 1.322 125 F HN 0.233 nan 8.300 nan 0.000 0.479 126 M N 3.150 122.679 119.600 -0.118 0.000 2.217 126 M HA 0.364 4.844 4.480 -0.000 0.000 0.352 126 M C -0.716 175.363 176.300 -0.368 0.000 1.376 126 M CA -0.019 55.164 55.300 -0.194 0.000 1.107 126 M CB 0.659 33.233 32.600 -0.043 0.000 1.723 126 M HN 0.769 nan 8.290 nan 0.000 0.461 127 c N 3.562 121.937 118.600 -0.376 0.000 3.135 127 c HA 0.244 4.813 4.570 -0.000 0.000 0.428 127 c C -1.537 172.446 174.090 -0.180 0.000 0.972 127 c CA -1.023 55.106 56.329 -0.333 0.000 1.218 127 c CB 1.216 43.318 42.510 -0.681 0.000 1.595 127 c HN 0.905 nan 8.230 nan 0.000 0.576 128 D N 6.831 127.172 120.400 -0.098 0.000 2.411 128 D HA 0.399 5.039 4.640 -0.000 0.000 0.225 128 D C -1.152 175.103 176.300 -0.075 0.000 1.156 128 D CA -1.827 52.129 54.000 -0.074 0.000 0.874 128 D CB 1.587 42.352 40.800 -0.057 0.000 1.034 128 D HN 0.556 nan 8.370 nan 0.000 0.502 129 P HA 0.006 nan 4.420 nan 0.000 0.245 129 P C -0.112 177.113 177.300 -0.125 0.000 1.212 129 P CA -0.067 62.977 63.100 -0.092 0.000 0.774 129 P CB -0.242 31.449 31.700 -0.015 0.000 0.999 130 T N 0.388 114.890 114.554 -0.087 0.000 2.905 130 T HA 0.294 4.644 4.350 -0.000 0.000 0.299 130 T C 1.546 176.180 174.700 -0.110 0.000 1.024 130 T CA 1.121 63.176 62.100 -0.074 0.000 1.151 130 T CB -0.144 68.691 68.868 -0.054 0.000 0.987 130 T HN 0.368 nan 8.240 nan 0.000 0.535 131 G N 1.559 110.303 108.800 -0.094 0.000 2.195 131 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.224 131 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.224 131 G C 0.926 175.743 174.900 -0.137 0.000 0.990 131 G CA 0.045 45.079 45.100 -0.109 0.000 0.639 131 G HN 0.720 nan 8.290 nan 0.000 0.514 132 V N 1.901 121.722 119.914 -0.156 0.000 3.241 132 V HA 0.091 4.211 4.120 -0.000 0.000 0.269 132 V C 1.699 177.793 176.094 -0.001 0.000 1.151 132 V CA 2.511 64.717 62.300 -0.157 0.000 1.158 132 V CB -0.119 31.623 31.823 -0.136 0.000 0.764 132 V HN 0.653 nan 8.190 nan 0.000 0.508 133 D N -0.697 119.703 120.400 -0.001 0.000 2.501 133 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 133 D C 0.415 176.717 176.300 0.003 0.000 1.198 133 D CA 0.443 54.458 54.000 0.025 0.000 0.830 133 D CB 0.118 40.936 40.800 0.031 0.000 1.014 133 D HN 0.508 nan 8.370 nan 0.000 0.496 134 S N -1.218 114.472 115.700 -0.017 0.000 2.599 134 S HA 0.314 4.784 4.470 -0.000 0.000 0.287 134 S C 0.916 175.503 174.600 -0.021 0.000 1.105 134 S CA -0.675 57.514 58.200 -0.019 0.000 0.899 134 S CB 2.527 65.709 63.200 -0.029 0.000 1.100 134 S HN -0.156 nan 8.310 nan 0.000 0.482 135 E N 1.208 121.399 120.200 -0.015 0.000 2.086 135 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 135 E C 1.478 178.064 176.600 -0.023 0.000 1.012 135 E CA 1.977 58.369 56.400 -0.013 0.000 0.812 135 E CB -0.320 29.374 29.700 -0.011 0.000 0.743 135 E HN 0.779 nan 8.360 nan 0.000 0.453 136 E N -0.192 119.988 120.200 -0.034 0.000 2.118 136 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 136 E C 1.034 177.591 176.600 -0.072 0.000 0.992 136 E CA 0.948 57.321 56.400 -0.046 0.000 0.804 136 E CB -0.345 29.326 29.700 -0.048 0.000 0.741 136 E HN 0.403 nan 8.360 nan 0.000 0.458 137 G N -0.739 108.005 108.800 -0.093 0.000 2.693 137 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.226 137 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.226 137 G C -0.350 174.403 174.900 -0.246 0.000 1.354 137 G CA -0.457 44.542 45.100 -0.170 0.000 0.873 137 G HN 0.631 nan 8.290 nan 0.000 0.562 138 A N -0.993 121.551 122.820 -0.459 0.000 2.355 138 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 138 A C 0.162 177.506 177.584 -0.400 0.000 1.117 138 A CA 0.580 52.344 52.037 -0.455 0.000 0.785 138 A CB 1.681 20.325 19.000 -0.594 0.000 1.254 138 A HN 1.587 nan 8.150 nan 0.000 0.453 139 T N 0.914 115.363 114.554 -0.175 0.000 2.797 139 T HA 0.560 4.910 4.350 -0.000 0.000 0.279 139 T C -0.605 174.125 174.700 0.050 0.000 0.991 139 T CA -0.211 61.870 62.100 -0.032 0.000 0.979 139 T CB 0.655 69.515 68.868 -0.013 0.000 0.943 139 T HN 0.717 nan 8.240 nan 0.000 0.444 140 c N 2.137 120.848 118.600 0.185 0.000 2.889 140 c HA 0.981 5.551 4.570 -0.000 0.000 0.307 140 c C -0.023 174.209 174.090 0.237 0.000 1.251 140 c CA -0.724 55.747 56.329 0.237 0.000 1.593 140 c CB 1.310 44.034 42.510 0.356 0.000 2.104 140 c HN 1.078 nan 8.230 nan 0.000 0.476 141 A N 0.812 123.778 122.820 0.245 0.000 2.475 141 A HA 0.906 5.226 4.320 -0.000 0.000 0.301 141 A C -1.379 176.330 177.584 0.207 0.000 1.059 141 A CA -0.499 51.633 52.037 0.158 0.000 0.710 141 A CB 1.650 20.697 19.000 0.079 0.000 1.288 141 A HN 1.572 nan 8.150 nan 0.000 0.408 142 V N 2.671 122.605 119.914 0.033 0.000 2.817 142 V HA 0.633 4.753 4.120 -0.000 0.000 0.303 142 V C -1.170 174.824 176.094 -0.167 0.000 1.151 142 V CA -0.706 61.550 62.300 -0.073 0.000 0.929 142 V CB 1.983 33.605 31.823 -0.336 0.000 1.030 142 V HN 1.073 nan 8.190 nan 0.000 0.427 143 K N 5.309 125.614 120.400 -0.158 0.000 2.159 143 K HA 0.676 4.996 4.320 -0.000 0.000 0.266 143 K C -1.545 174.956 176.600 -0.165 0.000 0.975 143 K CA -0.485 55.745 56.287 -0.095 0.000 0.865 143 K CB 1.825 34.273 32.500 -0.086 0.000 1.087 143 K HN 0.453 nan 8.250 nan 0.000 0.446 144 F N 0.848 120.840 119.950 0.069 0.000 2.458 144 F HA 0.609 5.136 4.527 -0.000 0.000 0.336 144 F C 0.646 176.596 175.800 0.249 0.000 1.114 144 F CA -0.196 57.937 58.000 0.222 0.000 0.987 144 F CB 2.492 41.659 39.000 0.279 0.000 1.130 144 F HN 0.893 nan 8.300 nan 0.000 0.458 145 G N 0.598 109.709 108.800 0.518 0.000 2.523 145 G HA2 0.366 4.326 3.960 -0.000 0.000 0.291 145 G HA3 0.366 4.326 3.960 -0.000 0.000 0.291 145 G C -1.510 173.709 174.900 0.531 0.000 1.450 145 G CA -0.924 44.445 45.100 0.449 0.000 0.790 145 G HN 0.591 nan 8.290 nan 0.000 0.496 146 S N -0.624 115.339 115.700 0.438 0.000 2.563 146 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 146 S C 0.913 175.833 174.600 0.535 0.000 1.331 146 S CA 0.124 58.591 58.200 0.444 0.000 1.047 146 S CB 0.308 63.760 63.200 0.419 0.000 0.859 146 S HN 0.609 nan 8.310 nan 0.000 0.514 147 W N 4.048 125.466 121.300 0.196 0.000 2.630 147 W HA 0.051 4.711 4.660 -0.000 0.000 0.271 147 W C 1.289 177.843 176.519 0.058 0.000 1.244 147 W CA 0.999 58.367 57.345 0.039 0.000 1.353 147 W CB 0.114 29.516 29.460 -0.096 0.000 1.080 147 W HN 0.718 nan 8.180 nan 0.000 0.594 148 V N -2.916 117.086 119.914 0.146 0.000 3.570 148 V HA 0.231 4.351 4.120 -0.000 0.000 0.257 148 V C -0.204 175.852 176.094 -0.063 0.000 1.272 148 V CA 0.080 62.338 62.300 -0.070 0.000 1.079 148 V CB -0.903 30.802 31.823 -0.196 0.000 0.829 148 V HN -0.063 nan 8.190 nan 0.000 0.454 149 Y N 2.645 123.066 120.300 0.201 0.000 2.320 149 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 149 Y C 1.162 176.938 175.900 -0.206 0.000 1.055 149 Y CA 0.002 58.139 58.100 0.061 0.000 1.143 149 Y CB 1.585 40.102 38.460 0.095 0.000 1.193 149 Y HN 0.300 nan 8.280 nan 0.000 0.477 150 S N 1.063 116.551 115.700 -0.354 0.000 2.625 150 S HA 0.282 4.752 4.470 -0.000 0.000 0.262 150 S C 1.569 175.834 174.600 -0.559 0.000 1.223 150 S CA -0.154 57.414 58.200 -1.053 0.000 0.993 150 S CB 0.666 63.373 63.200 -0.821 0.000 1.051 150 S HN 0.893 nan 8.310 nan 0.000 0.562 151 G N -0.424 107.990 108.800 -0.644 0.000 2.443 151 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.219 151 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.219 151 G C 0.678 175.471 174.900 -0.178 0.000 1.131 151 G CA 0.294 45.176 45.100 -0.363 0.000 0.775 151 G HN 0.600 nan 8.290 nan 0.000 0.547 152 F N 0.451 120.354 119.950 -0.079 0.000 2.780 152 F HA 0.316 4.843 4.527 -0.000 0.000 0.299 152 F C 2.212 177.995 175.800 -0.029 0.000 1.146 152 F CA -0.084 57.892 58.000 -0.041 0.000 1.428 152 F CB 0.100 39.079 39.000 -0.035 0.000 1.115 152 F HN 0.208 nan 8.300 nan 0.000 0.583 153 E N -0.406 119.852 120.200 0.098 0.000 2.279 153 E HA 0.303 4.653 4.350 -0.000 0.000 0.199 153 E C 0.226 176.813 176.600 -0.023 0.000 0.893 153 E CA 0.270 56.709 56.400 0.065 0.000 0.978 153 E CB 0.763 30.574 29.700 0.185 0.000 0.964 153 E HN 0.066 nan 8.360 nan 0.000 0.486 154 I N 1.528 122.094 120.570 -0.006 0.000 2.406 154 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 154 I C -1.101 175.033 176.117 0.027 0.000 0.999 154 I CA -0.742 60.556 61.300 -0.004 0.000 1.124 154 I CB 1.734 39.758 38.000 0.040 0.000 1.289 154 I HN 0.012 nan 8.210 nan 0.000 0.441 155 D N 6.427 126.854 120.400 0.044 0.000 2.252 155 D HA 0.629 5.269 4.640 -0.000 0.000 0.245 155 D C -1.140 175.209 176.300 0.081 0.000 1.009 155 D CA -0.235 53.800 54.000 0.058 0.000 0.870 155 D CB 1.630 42.467 40.800 0.061 0.000 1.251 155 D HN 0.259 nan 8.370 nan 0.000 0.460 156 L N 2.205 123.481 121.223 0.089 0.000 2.334 156 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 156 L C -0.479 176.446 176.870 0.091 0.000 1.013 156 L CA -1.008 53.895 54.840 0.106 0.000 0.816 156 L CB 1.606 43.743 42.059 0.131 0.000 1.278 156 L HN 0.426 nan 8.230 nan 0.000 0.431 157 K N -0.431 120.023 120.400 0.091 0.000 2.532 157 K HA 0.663 4.983 4.320 -0.000 0.000 0.265 157 K C -0.796 175.849 176.600 0.076 0.000 0.948 157 K CA -0.720 55.612 56.287 0.076 0.000 0.842 157 K CB 1.735 34.272 32.500 0.062 0.000 1.392 157 K HN 0.507 nan 8.250 nan 0.000 0.436 158 T N -1.746 112.850 114.554 0.068 0.000 2.895 158 T HA 0.364 4.714 4.350 -0.000 0.000 0.283 158 T C -0.244 174.484 174.700 0.047 0.000 1.014 158 T CA -0.636 61.502 62.100 0.064 0.000 1.037 158 T CB 1.314 70.229 68.868 0.077 0.000 1.006 158 T HN 0.491 nan 8.240 nan 0.000 0.468 159 D N 0.482 120.905 120.400 0.039 0.000 2.323 159 D HA 0.167 4.807 4.640 -0.000 0.000 0.209 159 D C 0.682 176.999 176.300 0.029 0.000 0.973 159 D CA 0.926 54.943 54.000 0.030 0.000 0.874 159 D CB 0.523 41.336 40.800 0.022 0.000 0.930 159 D HN 0.726 nan 8.370 nan 0.000 0.521 160 T N -1.271 113.303 114.554 0.034 0.000 2.786 160 T HA 0.127 4.477 4.350 -0.000 0.000 0.316 160 T C -0.920 173.803 174.700 0.037 0.000 1.503 160 T CA -0.684 61.434 62.100 0.031 0.000 1.019 160 T CB 1.313 70.197 68.868 0.027 0.000 1.415 160 T HN -0.309 nan 8.240 nan 0.000 0.496 161 D N 0.842 121.260 120.400 0.030 0.000 2.354 161 D HA 0.070 4.710 4.640 -0.000 0.000 0.209 161 D C 0.152 176.467 176.300 0.024 0.000 1.015 161 D CA 0.253 54.270 54.000 0.029 0.000 0.867 161 D CB 0.335 41.147 40.800 0.021 0.000 0.933 161 D HN 0.309 nan 8.370 nan 0.000 0.520 162 Q N 1.442 121.257 119.800 0.024 0.000 2.337 162 Q HA 0.224 4.564 4.340 -0.000 0.000 0.255 162 Q C 0.092 176.109 176.000 0.029 0.000 0.997 162 Q CA -0.422 55.393 55.803 0.019 0.000 0.925 162 Q CB 1.526 30.273 28.738 0.015 0.000 1.212 162 Q HN -0.055 nan 8.270 nan 0.000 0.436 163 V N 2.633 122.561 119.914 0.024 0.000 2.720 163 V HA -0.157 3.963 4.120 -0.000 0.000 0.307 163 V C 0.588 176.703 176.094 0.035 0.000 1.071 163 V CA 0.239 62.560 62.300 0.036 0.000 1.199 163 V CB 0.277 32.098 31.823 -0.004 0.000 0.900 163 V HN 0.639 nan 8.190 nan 0.000 0.494 164 D N 4.272 124.702 120.400 0.050 0.000 2.338 164 D HA 0.229 4.869 4.640 -0.000 0.000 0.255 164 D C 0.588 176.918 176.300 0.050 0.000 1.237 164 D CA 0.154 54.182 54.000 0.047 0.000 0.883 164 D CB 0.554 41.388 40.800 0.057 0.000 1.087 164 D HN 0.453 nan 8.370 nan 0.000 0.485 165 L N 2.723 123.978 121.223 0.052 0.000 2.808 165 L HA 0.082 4.422 4.340 -0.000 0.000 0.246 165 L C 2.105 179.038 176.870 0.105 0.000 1.153 165 L CA -0.119 54.770 54.840 0.081 0.000 0.956 165 L CB -0.064 42.006 42.059 0.020 0.000 1.270 165 L HN 0.364 nan 8.230 nan 0.000 0.528 166 S N -0.571 115.177 115.700 0.079 0.000 2.400 166 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 166 S C 1.576 176.234 174.600 0.097 0.000 1.025 166 S CA 1.571 59.818 58.200 0.079 0.000 0.993 166 S CB -0.265 62.974 63.200 0.065 0.000 0.808 166 S HN 0.383 nan 8.310 nan 0.000 0.478 167 S N -0.095 115.666 115.700 0.101 0.000 2.568 167 S HA 0.310 4.780 4.470 -0.000 0.000 0.232 167 S C -0.105 174.557 174.600 0.102 0.000 0.975 167 S CA -0.729 57.527 58.200 0.094 0.000 0.949 167 S CB -0.367 62.883 63.200 0.084 0.000 0.829 167 S HN 0.615 nan 8.310 nan 0.000 0.479 168 Y N 2.715 123.035 120.300 0.033 0.000 2.610 168 Y HA 0.075 4.625 4.550 0.000 0.000 0.332 168 Y C 0.232 176.203 175.900 0.118 0.000 1.201 168 Y CA -0.692 57.443 58.100 0.058 0.000 1.465 168 Y CB 0.129 38.616 38.460 0.045 0.000 1.283 168 Y HN 0.293 nan 8.280 nan 0.000 0.563 169 Y N 6.167 126.123 120.300 -0.574 0.000 2.650 169 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 169 Y C 0.970 176.818 175.900 -0.086 0.000 1.165 169 Y CA -0.329 57.581 58.100 -0.318 0.000 1.473 169 Y CB 0.577 38.805 38.460 -0.387 0.000 1.224 169 Y HN 0.794 nan 8.280 nan 0.000 0.533 170 A N 3.576 126.228 122.820 -0.281 0.000 1.933 170 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 170 A C 1.876 179.220 177.584 -0.400 0.000 1.175 170 A CA 1.728 53.629 52.037 -0.227 0.000 0.628 170 A CB -0.415 18.504 19.000 -0.135 0.000 0.814 170 A HN 0.615 nan 8.150 nan 0.000 0.444 171 S N -0.018 115.108 115.700 -0.957 0.000 2.552 171 S HA 0.263 4.733 4.470 -0.000 0.000 0.246 171 S C 0.511 174.805 174.600 -0.511 0.000 1.019 171 S CA 0.049 57.841 58.200 -0.680 0.000 1.045 171 S CB -0.482 62.389 63.200 -0.548 0.000 0.784 171 S HN 0.560 nan 8.310 nan 0.000 0.453 172 S N 1.177 116.700 115.700 -0.294 0.000 2.593 172 S HA 0.214 4.684 4.470 -0.000 0.000 0.269 172 S C 1.375 175.995 174.600 0.033 0.000 1.334 172 S CA -0.429 57.825 58.200 0.090 0.000 1.015 172 S CB 0.477 63.802 63.200 0.208 0.000 0.912 172 S HN 0.201 nan 8.310 nan 0.000 0.541 173 K N 1.587 121.964 120.400 -0.039 0.000 2.360 173 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 173 K C -0.491 175.836 176.600 -0.455 0.000 1.046 173 K CA 1.138 57.236 56.287 -0.315 0.000 0.945 173 K CB -0.364 31.828 32.500 -0.514 0.000 0.750 173 K HN 0.647 nan 8.250 nan 0.000 0.464 174 Y N 0.936 121.358 120.300 0.205 0.000 2.425 174 Y HA 0.200 4.750 4.550 -0.000 0.000 0.344 174 Y C 0.049 176.094 175.900 0.241 0.000 0.969 174 Y CA -1.658 56.585 58.100 0.238 0.000 1.052 174 Y CB 1.388 40.021 38.460 0.288 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.823 123.204 120.200 0.302 0.000 2.231 175 E HA 0.536 4.886 4.350 -0.000 0.000 0.277 175 E C -0.897 175.723 176.600 0.034 0.000 0.999 175 E CA -0.810 55.666 56.400 0.126 0.000 0.827 175 E CB 1.565 31.317 29.700 0.086 0.000 1.101 175 E HN 0.300 nan 8.360 nan 0.000 0.393 176 I N 2.965 123.409 120.570 -0.210 0.000 2.472 176 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 176 I C 1.062 177.137 176.117 -0.070 0.000 1.016 176 I CA -0.509 60.688 61.300 -0.173 0.000 1.348 176 I CB 0.794 38.562 38.000 -0.386 0.000 1.417 176 I HN 0.787 nan 8.210 nan 0.000 0.521 177 L N 2.967 124.184 121.223 -0.011 0.000 2.537 177 L HA 0.163 4.503 4.340 -0.000 0.000 0.224 177 L C 0.327 177.189 176.870 -0.013 0.000 1.065 177 L CA 0.429 55.264 54.840 -0.007 0.000 0.860 177 L CB 0.375 42.437 42.059 0.006 0.000 1.086 177 L HN 0.842 nan 8.230 nan 0.000 0.482 178 S N -0.706 114.988 115.700 -0.009 0.000 2.580 178 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 178 S C -1.164 173.430 174.600 -0.010 0.000 1.129 178 S CA -0.432 57.761 58.200 -0.012 0.000 0.862 178 S CB 2.080 65.277 63.200 -0.004 0.000 1.090 178 S HN 0.091 nan 8.310 nan 0.000 0.451 179 A N 1.761 124.568 122.820 -0.021 0.000 2.414 179 A HA 0.851 5.171 4.320 -0.000 0.000 0.286 179 A C -0.207 177.361 177.584 -0.027 0.000 1.073 179 A CA -0.212 51.807 52.037 -0.030 0.000 0.727 179 A CB 1.151 20.122 19.000 -0.050 0.000 1.215 179 A HN 1.902 nan 8.150 nan 0.000 0.430 180 T N 0.320 114.857 114.554 -0.030 0.000 2.841 180 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 180 T C -0.642 174.038 174.700 -0.034 0.000 1.000 180 T CA -0.644 61.444 62.100 -0.019 0.000 0.977 180 T CB 1.315 70.179 68.868 -0.007 0.000 0.979 180 T HN 0.761 nan 8.240 nan 0.000 0.446 181 Q N 1.992 121.787 119.800 -0.008 0.000 2.372 181 Q HA 0.600 4.940 4.340 -0.000 0.000 0.259 181 Q C -1.007 175.014 176.000 0.035 0.000 0.993 181 Q CA -0.891 54.917 55.803 0.009 0.000 0.854 181 Q CB 1.047 29.835 28.738 0.084 0.000 1.231 181 Q HN 0.757 nan 8.270 nan 0.000 0.462 182 T N 0.180 114.751 114.554 0.028 0.000 2.886 182 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 182 T C -0.497 174.227 174.700 0.041 0.000 1.012 182 T CA -0.983 61.136 62.100 0.031 0.000 0.982 182 T CB 2.116 70.993 68.868 0.015 0.000 1.018 182 T HN 0.620 nan 8.240 nan 0.000 0.451 183 R N 1.642 122.169 120.500 0.045 0.000 2.491 183 R HA 0.332 4.672 4.340 -0.000 0.000 0.283 183 R C -0.582 175.734 176.300 0.025 0.000 1.072 183 R CA -0.077 56.052 56.100 0.049 0.000 1.048 183 R CB 0.516 30.847 30.300 0.052 0.000 0.983 183 R HN 0.712 nan 8.270 nan 0.000 0.450 184 Q N 2.144 121.956 119.800 0.020 0.000 2.421 184 Q HA 0.385 4.725 4.340 -0.000 0.000 0.280 184 Q C -1.385 174.605 176.000 -0.018 0.000 1.085 184 Q CA -1.118 54.678 55.803 -0.012 0.000 0.807 184 Q CB 2.903 31.623 28.738 -0.030 0.000 1.405 184 Q HN 0.538 nan 8.270 nan 0.000 0.419 185 V N -0.383 119.498 119.914 -0.055 0.000 2.417 185 V HA 0.622 4.742 4.120 -0.000 0.000 0.291 185 V C -0.767 175.207 176.094 -0.202 0.000 1.024 185 V CA -0.759 61.492 62.300 -0.081 0.000 0.861 185 V CB 1.447 33.227 31.823 -0.071 0.000 0.985 185 V HN 0.667 nan 8.190 nan 0.000 0.436 186 Q N 1.954 121.626 119.800 -0.213 0.000 2.399 186 Q HA 0.638 4.978 4.340 -0.000 0.000 0.276 186 Q C -1.072 174.686 176.000 -0.403 0.000 1.098 186 Q CA -0.495 55.043 55.803 -0.441 0.000 0.827 186 Q CB 1.935 30.322 28.738 -0.585 0.000 1.386 186 Q HN 0.905 nan 8.270 nan 0.000 0.443 187 H N 0.443 119.238 119.070 -0.459 0.000 2.569 187 H HA 0.481 5.037 4.556 -0.000 0.000 0.357 187 H C -1.029 173.971 175.328 -0.547 0.000 1.153 187 H CA -0.415 55.430 56.048 -0.339 0.000 1.193 187 H CB 0.823 30.504 29.762 -0.134 0.000 1.602 187 H HN 0.549 nan 8.280 nan 0.000 0.523 188 Y N -0.655 119.674 120.300 0.048 0.000 2.524 188 Y HA 0.128 4.678 4.550 0.000 0.000 0.344 188 Y C 1.484 177.353 175.900 -0.052 0.000 1.012 188 Y CA -0.740 57.324 58.100 -0.060 0.000 1.068 188 Y CB 1.929 40.262 38.460 -0.212 0.000 1.249 188 Y HN 0.602 nan 8.280 nan 0.000 0.468 189 S N 0.022 115.789 115.700 0.113 0.000 2.595 189 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 189 S C 1.591 176.204 174.600 0.021 0.000 0.974 189 S CA 1.288 59.518 58.200 0.050 0.000 0.942 189 S CB -0.659 62.566 63.200 0.042 0.000 0.766 189 S HN 0.859 nan 8.310 nan 0.000 0.536 190 C N -0.457 118.844 119.300 0.002 0.000 2.551 190 C HA 0.535 4.995 4.460 -0.000 0.000 0.277 190 C C 0.827 175.799 174.990 -0.030 0.000 1.349 190 C CA -0.786 58.204 59.018 -0.047 0.000 1.750 190 C CB -1.577 26.078 27.740 -0.142 0.000 2.058 190 C HN 0.581 nan 8.230 nan 0.000 0.518 191 C N -0.037 119.262 119.300 -0.000 0.000 3.082 191 C HA 0.507 4.967 4.460 -0.000 0.000 0.324 191 C C -1.707 173.322 174.990 0.065 0.000 1.210 191 C CA -0.479 58.562 59.018 0.037 0.000 1.366 191 C CB 1.245 29.018 27.740 0.056 0.000 1.756 191 C HN 0.219 nan 8.230 nan 0.000 0.485 192 P HA 0.018 nan 4.420 nan 0.000 0.218 192 P C 0.090 177.378 177.300 -0.020 0.000 1.152 192 P CA 1.107 64.219 63.100 0.020 0.000 0.826 192 P CB 0.367 32.092 31.700 0.042 0.000 0.790 193 E N 0.731 120.943 120.200 0.019 0.000 2.318 193 E HA 0.248 4.598 4.350 -0.000 0.000 0.265 193 E C -2.203 174.316 176.600 -0.136 0.000 1.069 193 E CA -2.362 53.949 56.400 -0.148 0.000 0.893 193 E CB -0.023 29.517 29.700 -0.267 0.000 1.076 193 E HN 0.159 nan 8.360 nan 0.000 0.414 194 P HA 0.020 nan 4.420 nan 0.000 0.272 194 P C -1.318 175.984 177.300 0.004 0.000 1.223 194 P CA 0.179 63.290 63.100 0.019 0.000 0.784 194 P CB 0.398 32.079 31.700 -0.032 0.000 0.923 195 Y N 1.260 121.621 120.300 0.101 0.000 2.329 195 Y HA 0.269 4.819 4.550 -0.000 0.000 0.328 195 Y C 0.556 176.508 175.900 0.087 0.000 0.992 195 Y CA -1.005 57.168 58.100 0.122 0.000 1.151 195 Y CB 1.213 39.852 38.460 0.298 0.000 1.150 195 Y HN 0.152 nan 8.280 nan 0.000 0.450 196 I N 4.373 125.025 120.570 0.138 0.000 2.529 196 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 196 I C 0.080 176.278 176.117 0.135 0.000 1.082 196 I CA -0.145 61.218 61.300 0.105 0.000 1.406 196 I CB 0.485 38.532 38.000 0.077 0.000 1.405 196 I HN 0.627 nan 8.210 nan 0.000 0.548 197 D N 4.981 125.432 120.400 0.083 0.000 2.645 197 D HA 0.424 5.064 4.640 -0.000 0.000 0.228 197 D C -1.138 175.225 176.300 0.104 0.000 1.148 197 D CA -0.528 53.523 54.000 0.084 0.000 0.860 197 D CB 2.733 43.499 40.800 -0.056 0.000 1.548 197 D HN 0.176 nan 8.370 nan 0.000 0.460 198 V N 1.643 121.665 119.914 0.180 0.000 2.383 198 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 198 V C 0.057 176.244 176.094 0.155 0.000 1.036 198 V CA -0.737 61.668 62.300 0.174 0.000 0.889 198 V CB 0.718 32.693 31.823 0.254 0.000 0.985 198 V HN 0.561 nan 8.190 nan 0.000 0.459 199 N N 4.075 122.815 118.700 0.067 0.000 2.426 199 N HA 0.383 5.123 4.740 -0.000 0.000 0.257 199 N C -0.894 174.597 175.510 -0.032 0.000 1.002 199 N CA -0.430 52.634 53.050 0.023 0.000 0.942 199 N CB 1.260 39.749 38.487 0.002 0.000 1.112 199 N HN 0.633 nan 8.380 nan 0.000 0.499 200 L N 5.164 126.336 121.223 -0.084 0.000 2.260 200 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 200 L C -1.251 175.556 176.870 -0.104 0.000 1.057 200 L CA -0.453 54.264 54.840 -0.205 0.000 0.811 200 L CB 0.760 42.558 42.059 -0.436 0.000 1.184 200 L HN 0.305 nan 8.230 nan 0.000 0.429 201 V N 5.814 125.689 119.914 -0.065 0.000 2.409 201 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 201 V C -0.363 175.737 176.094 0.011 0.000 1.020 201 V CA -0.680 61.617 62.300 -0.005 0.000 0.848 201 V CB 1.505 33.331 31.823 0.005 0.000 0.990 201 V HN 0.481 nan 8.190 nan 0.000 0.430 202 V N 5.121 125.078 119.914 0.071 0.000 2.443 202 V HA 0.437 4.557 4.120 -0.000 0.000 0.293 202 V C -0.070 176.156 176.094 0.219 0.000 1.021 202 V CA -0.849 61.517 62.300 0.111 0.000 0.848 202 V CB 1.888 33.763 31.823 0.087 0.000 0.998 202 V HN 0.812 nan 8.190 nan 0.000 0.424 203 K N 5.271 125.762 120.400 0.151 0.000 2.156 203 K HA 0.765 5.085 4.320 -0.000 0.000 0.271 203 K C -0.974 175.754 176.600 0.213 0.000 0.995 203 K CA -0.310 56.046 56.287 0.115 0.000 0.890 203 K CB 1.712 34.226 32.500 0.024 0.000 1.073 203 K HN 0.642 nan 8.250 nan 0.000 0.454 204 F N -0.181 119.748 119.950 -0.035 0.000 2.668 204 F HA 0.606 5.133 4.527 0.000 0.000 0.309 204 F C -1.143 174.658 175.800 0.003 0.000 1.117 204 F CA -1.338 56.646 58.000 -0.027 0.000 0.951 204 F CB 1.306 40.281 39.000 -0.042 0.000 1.323 204 F HN 0.478 nan 8.300 nan 0.000 0.451 205 R N 0.416 121.019 120.500 0.171 0.000 2.764 205 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 205 R C -1.601 174.924 176.300 0.375 0.000 1.014 205 R CA -1.049 55.138 56.100 0.145 0.000 0.904 205 R CB 1.797 32.129 30.300 0.053 0.000 1.236 205 R HN 0.771 nan 8.270 nan 0.000 0.466 206 E N 1.660 122.074 120.200 0.356 0.000 2.415 206 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 206 E C -0.295 176.379 176.600 0.124 0.000 0.995 206 E CA 0.008 56.562 56.400 0.256 0.000 0.915 206 E CB 0.775 30.563 29.700 0.148 0.000 0.951 206 E HN 0.252 nan 8.360 nan 0.000 0.449 207 R N 2.523 123.063 120.500 0.067 0.000 2.638 207 R HA 0.026 4.366 4.340 -0.000 0.000 0.268 207 R C -0.268 176.042 176.300 0.016 0.000 1.006 207 R CA 0.648 56.770 56.100 0.036 0.000 1.088 207 R CB 0.423 30.726 30.300 0.004 0.000 0.950 207 R HN 0.392 nan 8.270 nan 0.000 0.419 208 R N 0.000 120.509 120.500 0.016 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.104 56.100 0.007 0.000 0.921 208 R CB 0.000 30.307 30.300 0.012 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535