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 2wnc_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 0.000 176.316 176.300 0.027 0.000 2.045 -4 D CA 0.000 54.012 54.000 0.020 0.000 0.868 -4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -3 D N 1.182 121.609 120.400 0.046 0.000 2.117 -3 D HA -0.095 4.545 4.640 0.000 0.000 0.197 -3 D C 1.306 177.714 176.300 0.181 0.000 0.987 -3 D CA 1.139 55.182 54.000 0.072 0.000 0.829 -3 D CB 0.038 40.905 40.800 0.111 0.000 0.961 -3 D HN 0.235 nan 8.370 nan 0.000 0.460 -2 D N -0.040 120.468 120.400 0.180 0.000 2.144 -2 D HA -0.115 4.525 4.640 0.000 0.000 0.199 -2 D C 1.895 178.275 176.300 0.133 0.000 0.984 -2 D CA 0.745 54.858 54.000 0.188 0.000 0.834 -2 D CB 0.079 40.927 40.800 0.081 0.000 0.955 -2 D HN 0.293 nan 8.370 nan 0.000 0.465 -1 K N 0.243 120.687 120.400 0.072 0.000 2.097 -1 K HA -0.113 4.207 4.320 0.000 0.000 0.205 -1 K C 2.107 178.719 176.600 0.021 0.000 1.050 -1 K CA 0.293 56.604 56.287 0.041 0.000 0.938 -1 K CB -0.071 32.443 32.500 0.023 0.000 0.718 -1 K HN -0.012 nan 8.250 nan 0.000 0.442 0 L N 1.169 122.386 121.223 -0.009 0.000 2.012 0 L HA -0.216 4.124 4.340 0.000 0.000 0.210 0 L C 2.268 179.069 176.870 -0.115 0.000 1.073 0 L CA 1.837 56.625 54.840 -0.087 0.000 0.748 0 L CB -0.566 41.398 42.059 -0.158 0.000 0.891 0 L HN 0.315 nan 8.230 nan 0.000 0.431 1 H N -1.426 117.639 119.070 -0.008 0.000 2.353 1 H HA -0.088 4.468 4.556 0.000 0.000 0.300 1 H C 2.418 177.741 175.328 -0.008 0.000 1.090 1 H CA 1.679 57.722 56.048 -0.009 0.000 1.327 1 H CB -0.320 29.438 29.762 -0.007 0.000 1.383 1 H HN 0.501 nan 8.280 nan 0.000 0.508 2 S N 0.778 116.546 115.700 0.113 0.000 2.368 2 S HA -0.181 4.289 4.470 0.000 0.000 0.224 2 S C 2.049 176.663 174.600 0.023 0.000 1.029 2 S CA 1.074 59.312 58.200 0.063 0.000 0.988 2 S CB -0.316 62.915 63.200 0.053 0.000 0.838 2 S HN 0.411 nan 8.310 nan 0.000 0.462 3 Q N 1.267 121.070 119.800 0.006 0.000 2.084 3 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 3 Q C 2.650 178.629 176.000 -0.036 0.000 0.978 3 Q CA 1.525 57.316 55.803 -0.021 0.000 0.844 3 Q CB -0.616 28.107 28.738 -0.025 0.000 0.898 3 Q HN 0.779 nan 8.270 nan 0.000 0.426 4 A N 1.425 124.227 122.820 -0.030 0.000 1.883 4 A HA -0.233 4.087 4.320 0.000 0.000 0.217 4 A C 1.806 179.377 177.584 -0.020 0.000 1.186 4 A CA 1.649 53.666 52.037 -0.033 0.000 0.624 4 A CB -0.572 18.405 19.000 -0.038 0.000 0.822 4 A HN 0.309 nan 8.150 nan 0.000 0.444 5 N N -0.375 118.330 118.700 0.007 0.000 2.166 5 N HA -0.131 4.609 4.740 0.000 0.000 0.186 5 N C 1.600 177.088 175.510 -0.037 0.000 1.019 5 N CA 1.513 54.580 53.050 0.027 0.000 0.856 5 N CB -0.436 38.086 38.487 0.058 0.000 0.993 5 N HN 0.436 nan 8.380 nan 0.000 0.426 6 L N 0.910 122.074 121.223 -0.098 0.000 2.072 6 L HA 0.085 4.425 4.340 0.000 0.000 0.205 6 L C 2.140 178.832 176.870 -0.298 0.000 1.079 6 L CA 1.267 55.967 54.840 -0.233 0.000 0.752 6 L CB -0.531 41.427 42.059 -0.169 0.000 0.906 6 L HN 0.059 nan 8.230 nan 0.000 0.436 7 M N -0.930 118.563 119.600 -0.178 0.000 2.117 7 M HA -0.221 4.259 4.480 0.000 0.000 0.262 7 M C 2.455 178.657 176.300 -0.165 0.000 1.065 7 M CA 1.802 57.007 55.300 -0.157 0.000 1.114 7 M CB -0.356 32.191 32.600 -0.088 0.000 1.361 7 M HN 0.239 nan 8.290 nan 0.000 0.408 8 R N 0.586 121.017 120.500 -0.114 0.000 2.073 8 R HA -0.185 4.155 4.340 0.000 0.000 0.234 8 R C 2.137 178.362 176.300 -0.125 0.000 1.134 8 R CA 1.395 57.462 56.100 -0.055 0.000 0.952 8 R CB -0.377 29.947 30.300 0.041 0.000 0.850 8 R HN 0.251 nan 8.270 nan 0.000 0.433 9 L N 1.563 122.597 121.223 -0.315 0.000 2.012 9 L HA -0.185 4.155 4.340 0.000 0.000 0.210 9 L C 1.777 178.124 176.870 -0.872 0.000 1.073 9 L CA 1.946 56.250 54.840 -0.893 0.000 0.748 9 L CB -0.412 40.886 42.059 -1.268 0.000 0.891 9 L HN 0.101 nan 8.230 nan 0.000 0.431 10 K N -1.109 118.805 120.400 -0.809 0.000 2.057 10 K HA -0.146 4.174 4.320 0.000 0.000 0.207 10 K C 2.343 178.658 176.600 -0.475 0.000 1.049 10 K CA 1.439 57.239 56.287 -0.812 0.000 0.931 10 K CB -0.350 31.849 32.500 -0.501 0.000 0.714 10 K HN 0.434 nan 8.250 nan 0.000 0.440 11 S N 1.346 116.889 115.700 -0.262 0.000 2.356 11 S HA -0.180 4.290 4.470 0.000 0.000 0.223 11 S C 1.425 175.953 174.600 -0.121 0.000 1.032 11 S CA 1.769 59.902 58.200 -0.113 0.000 1.005 11 S CB -0.272 62.888 63.200 -0.068 0.000 0.867 11 S HN 0.181 nan 8.310 nan 0.000 0.449 12 D N 1.211 121.512 120.400 -0.165 0.000 2.117 12 D HA -0.032 4.608 4.640 0.000 0.000 0.197 12 D C 1.932 178.142 176.300 -0.151 0.000 0.987 12 D CA 0.977 54.914 54.000 -0.104 0.000 0.829 12 D CB -0.384 40.399 40.800 -0.028 0.000 0.961 12 D HN 0.392 nan 8.370 nan 0.000 0.460 13 L N -1.070 119.937 121.223 -0.361 0.000 2.109 13 L HA -0.023 4.317 4.340 0.000 0.000 0.207 13 L C 2.003 178.787 176.870 -0.143 0.000 1.086 13 L CA 0.876 55.495 54.840 -0.369 0.000 0.760 13 L CB -0.181 41.433 42.059 -0.742 0.000 0.910 13 L HN 0.043 nan 8.230 nan 0.000 0.437 14 F N -1.331 118.613 119.950 -0.009 0.000 2.500 14 F HA 0.082 4.609 4.527 0.000 0.000 0.285 14 F C 1.969 177.782 175.800 0.021 0.000 1.088 14 F CA -0.203 57.809 58.000 0.021 0.000 1.432 14 F CB 0.122 39.127 39.000 0.009 0.000 1.131 14 F HN 0.028 nan 8.300 nan 0.000 0.582 15 N N -0.016 118.787 118.700 0.170 0.000 2.356 15 N HA 0.087 4.827 4.740 0.000 0.000 0.178 15 N C 1.474 177.026 175.510 0.070 0.000 1.075 15 N CA 0.362 53.475 53.050 0.105 0.000 0.889 15 N CB 0.016 38.545 38.487 0.070 0.000 0.999 15 N HN 0.214 nan 8.380 nan 0.000 0.464 16 R N -0.347 120.187 120.500 0.057 0.000 2.105 16 R HA 0.281 4.621 4.340 0.000 0.000 0.214 16 R C 0.212 176.546 176.300 0.058 0.000 1.091 16 R CA 0.397 56.524 56.100 0.045 0.000 1.007 16 R CB 0.254 30.572 30.300 0.030 0.000 0.912 16 R HN -0.087 nan 8.270 nan 0.000 0.450 17 S N 0.914 116.658 115.700 0.074 0.000 2.593 17 S HA 0.423 4.893 4.470 0.000 0.000 0.297 17 S C -2.384 172.283 174.600 0.112 0.000 1.112 17 S CA -1.394 56.858 58.200 0.086 0.000 1.043 17 S CB 1.867 65.120 63.200 0.089 0.000 1.054 17 S HN -0.042 nan 8.310 nan 0.000 0.516 18 P HA 0.221 nan 4.420 nan 0.000 0.274 18 P C -0.439 176.948 177.300 0.145 0.000 1.246 18 P CA -0.602 62.563 63.100 0.108 0.000 0.795 18 P CB 0.379 32.127 31.700 0.080 0.000 1.006 19 M N 1.302 120.992 119.600 0.150 0.000 2.248 19 M HA 0.097 4.577 4.480 0.000 0.000 0.337 19 M C -0.155 176.267 176.300 0.205 0.000 1.121 19 M CA -0.481 54.940 55.300 0.202 0.000 1.155 19 M CB 0.071 32.785 32.600 0.189 0.000 1.514 19 M HN 0.349 nan 8.290 nan 0.000 0.452 20 Y N 7.003 127.364 120.300 0.102 0.000 2.805 20 Y HA 0.028 4.578 4.550 0.000 0.000 0.331 20 Y C -1.494 174.372 175.900 -0.055 0.000 1.241 20 Y CA -0.942 57.154 58.100 -0.007 0.000 1.546 20 Y CB 0.478 38.909 38.460 -0.048 0.000 1.248 20 Y HN 0.497 nan 8.280 nan 0.000 0.559 21 P HA 0.154 nan 4.420 nan 0.000 0.253 21 P C 0.307 177.236 177.300 -0.617 0.000 1.281 21 P CA 1.137 64.018 63.100 -0.365 0.000 0.792 21 P CB -0.136 31.422 31.700 -0.236 0.000 1.193 22 G N 1.397 109.265 108.800 -1.554 0.000 2.781 22 G HA2 -0.126 3.834 3.960 0.000 0.000 0.683 22 G HA3 -0.126 3.834 3.960 0.000 0.000 0.683 22 G C -3.044 171.150 174.900 -1.177 0.000 1.390 22 G CA -0.778 43.385 45.100 -1.561 0.000 0.850 22 G HN 0.112 nan 8.290 nan 0.000 0.557 23 P HA 0.439 nan 4.420 nan 0.000 0.272 23 P C 0.341 177.521 177.300 -0.200 0.000 1.230 23 P CA 0.661 63.525 63.100 -0.392 0.000 0.788 23 P CB 1.197 32.653 31.700 -0.406 0.000 0.949 24 T N -2.622 111.878 114.554 -0.090 0.000 2.864 24 T HA 0.363 4.713 4.350 0.000 0.000 0.289 24 T C 1.089 175.800 174.700 0.018 0.000 1.082 24 T CA -0.887 61.210 62.100 -0.006 0.000 1.009 24 T CB 1.446 70.303 68.868 -0.020 0.000 1.234 24 T HN 0.184 nan 8.240 nan 0.000 0.526 25 K N 0.015 120.437 120.400 0.036 0.000 2.152 25 K HA -0.106 4.214 4.320 0.000 0.000 0.206 25 K C 1.019 177.614 176.600 -0.009 0.000 1.048 25 K CA 1.649 57.950 56.287 0.024 0.000 0.933 25 K CB -0.104 32.395 32.500 -0.001 0.000 0.721 25 K HN 0.528 nan 8.250 nan 0.000 0.447 26 D N 0.097 120.490 120.400 -0.011 0.000 2.354 26 D HA -0.048 4.592 4.640 0.000 0.000 0.209 26 D C -0.107 176.189 176.300 -0.006 0.000 1.015 26 D CA 0.785 54.776 54.000 -0.016 0.000 0.867 26 D CB 0.351 41.142 40.800 -0.016 0.000 0.933 26 D HN 0.105 nan 8.370 nan 0.000 0.520 27 D N 0.475 120.874 120.400 -0.003 0.000 2.846 27 D HA 0.136 4.776 4.640 0.000 0.000 0.279 27 D C -2.687 173.614 176.300 0.002 0.000 1.222 27 D CA -1.693 52.310 54.000 0.005 0.000 0.769 27 D CB 1.206 42.015 40.800 0.014 0.000 1.299 27 D HN -0.116 nan 8.370 nan 0.000 0.537 28 P HA 0.323 nan 4.420 nan 0.000 0.274 28 P C -0.809 176.493 177.300 0.002 0.000 1.246 28 P CA -0.777 62.326 63.100 0.005 0.000 0.795 28 P CB 1.413 33.136 31.700 0.038 0.000 1.006 29 L N 0.711 121.927 121.223 -0.010 0.000 2.386 29 L HA 0.490 4.830 4.340 0.000 0.000 0.271 29 L C -0.644 176.252 176.870 0.044 0.000 0.993 29 L CA -0.080 54.765 54.840 0.010 0.000 0.819 29 L CB 1.932 43.968 42.059 -0.039 0.000 1.294 29 L HN 0.257 nan 8.230 nan 0.000 0.414 30 T N 4.026 118.625 114.554 0.074 0.000 2.758 30 T HA 0.552 4.902 4.350 0.000 0.000 0.285 30 T C -0.550 174.234 174.700 0.140 0.000 0.981 30 T CA -0.341 61.812 62.100 0.088 0.000 0.965 30 T CB 1.145 70.055 68.868 0.069 0.000 0.927 30 T HN 0.331 nan 8.240 nan 0.000 0.448 31 V N 4.321 124.320 119.914 0.141 0.000 2.407 31 V HA 0.320 4.440 4.120 0.000 0.000 0.278 31 V C 0.658 176.834 176.094 0.137 0.000 1.037 31 V CA -0.683 61.732 62.300 0.192 0.000 0.900 31 V CB 1.441 33.358 31.823 0.157 0.000 0.983 31 V HN 0.924 nan 8.190 nan 0.000 0.459 32 T N 6.717 121.355 114.554 0.140 0.000 2.817 32 T HA 0.554 4.904 4.350 0.000 0.000 0.293 32 T C -0.504 174.220 174.700 0.040 0.000 0.964 32 T CA -0.082 62.062 62.100 0.073 0.000 1.085 32 T CB 0.879 69.777 68.868 0.050 0.000 0.921 32 T HN 0.322 nan 8.240 nan 0.000 0.502 33 L N 2.876 124.088 121.223 -0.019 0.000 2.408 33 L HA 0.837 5.177 4.340 0.000 0.000 0.268 33 L C -0.045 176.694 176.870 -0.218 0.000 0.986 33 L CA 0.034 54.793 54.840 -0.134 0.000 0.820 33 L CB 1.838 43.842 42.059 -0.091 0.000 1.303 33 L HN 0.820 nan 8.230 nan 0.000 0.411 34 G N 2.307 110.849 108.800 -0.430 0.000 2.692 34 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 34 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 34 G C -2.069 172.407 174.900 -0.707 0.000 1.423 34 G CA -0.421 44.451 45.100 -0.379 0.000 0.843 34 G HN 0.255 nan 8.290 nan 0.000 0.486 35 F N -0.164 119.710 119.950 -0.127 0.000 2.551 35 F HA 0.604 5.131 4.527 0.000 0.000 0.316 35 F C 0.236 175.940 175.800 -0.160 0.000 1.089 35 F CA -0.691 57.212 58.000 -0.162 0.000 0.915 35 F CB 3.151 41.984 39.000 -0.278 0.000 1.186 35 F HN 0.261 nan 8.300 nan 0.000 0.456 36 T N 4.221 118.725 114.554 -0.082 0.000 2.842 36 T HA 0.359 4.709 4.350 0.000 0.000 0.308 36 T C -0.909 173.687 174.700 -0.174 0.000 1.041 36 T CA -0.369 61.560 62.100 -0.285 0.000 0.964 36 T CB 0.621 68.972 68.868 -0.863 0.000 0.972 36 T HN 0.352 nan 8.240 nan 0.000 0.460 37 L N 4.081 125.300 121.223 -0.008 0.000 2.313 37 L HA 0.344 4.684 4.340 0.000 0.000 0.282 37 L C 1.119 178.109 176.870 0.200 0.000 1.092 37 L CA 0.474 55.387 54.840 0.121 0.000 0.831 37 L CB 0.703 42.838 42.059 0.127 0.000 1.159 37 L HN 0.616 nan 8.230 nan 0.000 0.442 38 Q N 1.994 121.869 119.800 0.124 0.000 2.324 38 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 38 Q C -0.437 175.422 176.000 -0.234 0.000 0.928 38 Q CA 0.450 56.258 55.803 0.009 0.000 0.890 38 Q CB 0.733 29.470 28.738 -0.002 0.000 1.001 38 Q HN 0.692 nan 8.270 nan 0.000 0.517 39 D N -0.935 119.400 120.400 -0.108 0.000 2.769 39 D HA 0.265 4.905 4.640 0.000 0.000 0.219 39 D C -1.605 174.766 176.300 0.118 0.000 1.245 39 D CA -0.403 53.481 54.000 -0.193 0.000 0.801 39 D CB 1.527 42.261 40.800 -0.109 0.000 1.598 39 D HN -0.059 nan 8.370 nan 0.000 0.485 40 I N 3.759 124.470 120.570 0.234 0.000 2.291 40 I HA 0.147 4.317 4.170 0.000 0.000 0.292 40 I C 1.381 177.621 176.117 0.205 0.000 1.064 40 I CA -0.505 60.873 61.300 0.130 0.000 1.269 40 I CB 1.346 39.319 38.000 -0.046 0.000 1.418 40 I HN 0.274 nan 8.210 nan 0.000 0.485 41 V N 5.107 125.098 119.914 0.129 0.000 2.379 41 V HA 0.023 4.143 4.120 0.000 0.000 0.243 41 V C 0.890 177.106 176.094 0.204 0.000 1.035 41 V CA 1.230 63.621 62.300 0.152 0.000 1.035 41 V CB -0.349 31.525 31.823 0.085 0.000 0.673 41 V HN 0.657 nan 8.190 nan 0.000 0.457 42 K N -0.357 120.108 120.400 0.110 0.000 2.523 42 K HA 0.676 4.996 4.320 0.000 0.000 0.257 42 K C -1.713 174.858 176.600 -0.048 0.000 0.932 42 K CA -0.340 56.010 56.287 0.105 0.000 0.812 42 K CB 2.396 34.938 32.500 0.070 0.000 1.326 42 K HN 0.202 nan 8.250 nan 0.000 0.433 43 A N 2.857 125.664 122.820 -0.022 0.000 2.332 43 A HA 0.333 4.653 4.320 0.000 0.000 0.300 43 A C -1.459 176.137 177.584 0.020 0.000 1.153 43 A CA -0.578 51.415 52.037 -0.074 0.000 0.764 43 A CB 1.058 19.982 19.000 -0.127 0.000 1.174 43 A HN 0.619 nan 8.150 nan 0.000 0.467 44 D N 2.477 122.866 120.400 -0.018 0.000 2.441 44 D HA 0.288 4.928 4.640 0.000 0.000 0.231 44 D C 1.153 177.447 176.300 -0.011 0.000 1.073 44 D CA 0.251 54.250 54.000 -0.002 0.000 0.850 44 D CB 1.402 42.194 40.800 -0.014 0.000 1.062 44 D HN 0.400 nan 8.370 nan 0.000 0.524 45 S N 1.386 117.090 115.700 0.007 0.000 2.527 45 S HA -0.113 4.357 4.470 0.000 0.000 0.222 45 S C 1.706 176.304 174.600 -0.005 0.000 0.985 45 S CA 0.701 58.902 58.200 0.000 0.000 0.921 45 S CB -0.107 63.101 63.200 0.012 0.000 0.772 45 S HN 0.343 nan 8.310 nan 0.000 0.529 46 S N 1.658 117.357 115.700 -0.002 0.000 2.470 46 S HA -0.024 4.446 4.470 0.000 0.000 0.225 46 S C 1.666 176.260 174.600 -0.010 0.000 1.006 46 S CA 0.884 59.081 58.200 -0.004 0.000 0.934 46 S CB -0.705 62.495 63.200 0.001 0.000 0.778 46 S HN 0.740 nan 8.310 nan 0.000 0.517 47 T N -2.301 112.243 114.554 -0.017 0.000 3.043 47 T HA 0.286 4.636 4.350 0.000 0.000 0.272 47 T C 0.055 174.732 174.700 -0.039 0.000 0.990 47 T CA -0.227 61.858 62.100 -0.024 0.000 0.897 47 T CB -0.453 68.401 68.868 -0.024 0.000 1.111 47 T HN 0.210 nan 8.240 nan 0.000 0.529 48 N N 2.328 121.000 118.700 -0.046 0.000 2.688 48 N HA -0.134 4.607 4.740 0.000 0.000 0.258 48 N C -0.977 174.460 175.510 -0.122 0.000 1.016 48 N CA 0.893 53.900 53.050 -0.072 0.000 0.747 48 N CB -1.267 37.187 38.487 -0.055 0.000 0.895 48 N HN 0.765 nan 8.380 nan 0.000 0.543 49 E N -0.583 119.536 120.200 -0.136 0.000 2.210 49 E HA 0.585 4.935 4.350 0.000 0.000 0.266 49 E C -0.486 175.967 176.600 -0.244 0.000 0.883 49 E CA -0.837 55.445 56.400 -0.197 0.000 0.761 49 E CB 2.163 31.797 29.700 -0.109 0.000 1.156 49 E HN -0.039 nan 8.360 nan 0.000 0.412 50 V N 2.431 122.078 119.914 -0.445 0.000 2.667 50 V HA 0.317 4.437 4.120 0.000 0.000 0.308 50 V C -0.804 175.166 176.094 -0.207 0.000 1.048 50 V CA -0.877 61.192 62.300 -0.385 0.000 0.928 50 V CB 2.035 33.533 31.823 -0.542 0.000 1.004 50 V HN 0.634 nan 8.190 nan 0.000 0.444 51 D N 3.801 124.162 120.400 -0.065 0.000 2.344 51 D HA 0.629 5.269 4.640 0.000 0.000 0.239 51 D C -0.633 175.729 176.300 0.103 0.000 1.064 51 D CA -0.059 53.978 54.000 0.060 0.000 0.829 51 D CB 1.692 42.520 40.800 0.045 0.000 1.129 51 D HN 0.288 nan 8.370 nan 0.000 0.506 52 L N 1.124 122.474 121.223 0.212 0.000 2.334 52 L HA 0.648 4.988 4.340 0.000 0.000 0.273 52 L C -0.386 176.642 176.870 0.263 0.000 1.013 52 L CA -1.247 53.731 54.840 0.229 0.000 0.816 52 L CB 1.940 44.148 42.059 0.249 0.000 1.278 52 L HN -0.024 nan 8.230 nan 0.000 0.431 53 V N 2.642 122.681 119.914 0.207 0.000 2.448 53 V HA 0.535 4.655 4.120 0.000 0.000 0.295 53 V C -0.899 175.316 176.094 0.203 0.000 1.025 53 V CA -0.507 61.871 62.300 0.130 0.000 0.859 53 V CB 1.159 33.002 31.823 0.033 0.000 0.988 53 V HN 0.705 nan 8.190 nan 0.000 0.431 54 Y N 3.767 124.093 120.300 0.044 0.000 2.670 54 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 54 Y C -1.344 174.606 175.900 0.083 0.000 1.185 54 Y CA -1.963 56.144 58.100 0.011 0.000 1.053 54 Y CB 1.448 39.917 38.460 0.016 0.000 1.298 54 Y HN 0.603 nan 8.280 nan 0.000 0.459 55 Y N -0.837 119.502 120.300 0.065 0.000 2.468 55 Y HA 0.702 5.252 4.550 0.000 0.000 0.342 55 Y C -0.641 175.298 175.900 0.065 0.000 1.021 55 Y CA -1.543 56.523 58.100 -0.057 0.000 1.079 55 Y CB 1.798 40.185 38.460 -0.121 0.000 1.226 55 Y HN 0.777 nan 8.280 nan 0.000 0.460 56 E N 2.200 122.459 120.200 0.097 0.000 2.109 56 E HA 0.243 4.593 4.350 0.000 0.000 0.278 56 E C -1.341 175.155 176.600 -0.173 0.000 0.954 56 E CA -0.855 55.454 56.400 -0.152 0.000 0.779 56 E CB 0.862 30.496 29.700 -0.109 0.000 1.093 56 E HN 0.715 nan 8.360 nan 0.000 0.401 57 Q N 2.896 122.557 119.800 -0.231 0.000 2.314 57 Q HA 0.195 4.535 4.340 0.000 0.000 0.257 57 Q C -0.939 174.991 176.000 -0.117 0.000 0.975 57 Q CA 0.186 55.914 55.803 -0.126 0.000 0.933 57 Q CB 1.324 30.007 28.738 -0.092 0.000 1.195 57 Q HN 0.375 nan 8.270 nan 0.000 0.426 58 Q N 2.067 121.877 119.800 0.016 0.000 2.340 58 Q HA 0.583 4.923 4.340 0.000 0.000 0.268 58 Q C -0.905 175.257 176.000 0.270 0.000 1.031 58 Q CA -0.757 55.161 55.803 0.190 0.000 0.804 58 Q CB 2.675 31.635 28.738 0.369 0.000 1.286 58 Q HN 0.336 nan 8.270 nan 0.000 0.448 59 R N 2.644 123.322 120.500 0.297 0.000 2.604 59 R HA 0.542 4.882 4.340 0.000 0.000 0.281 59 R C -2.040 174.476 176.300 0.361 0.000 1.020 59 R CA -0.353 55.840 56.100 0.156 0.000 0.899 59 R CB 1.575 31.881 30.300 0.009 0.000 1.205 59 R HN 0.818 nan 8.270 nan 0.000 0.450 60 W N 2.391 123.712 121.300 0.035 0.000 2.988 60 W HA 0.569 5.229 4.660 0.000 0.000 0.355 60 W C -1.866 174.646 176.519 -0.012 0.000 1.233 60 W CA -0.944 56.420 57.345 0.031 0.000 1.176 60 W CB 1.005 30.524 29.460 0.098 0.000 1.477 60 W HN 0.384 nan 8.180 nan 0.000 0.582 61 K N 1.999 122.463 120.400 0.108 0.000 2.507 61 K HA 0.576 4.896 4.320 0.000 0.000 0.251 61 K C -1.923 174.672 176.600 -0.008 0.000 0.943 61 K CA -0.611 55.643 56.287 -0.054 0.000 0.794 61 K CB 1.533 33.992 32.500 -0.068 0.000 1.188 61 K HN 0.746 nan 8.250 nan 0.000 0.428 62 L N 4.203 125.382 121.223 -0.073 0.000 2.341 62 L HA 0.354 4.694 4.340 0.000 0.000 0.278 62 L C 1.071 177.889 176.870 -0.087 0.000 1.005 62 L CA -0.679 54.080 54.840 -0.135 0.000 0.818 62 L CB 1.761 43.675 42.059 -0.242 0.000 1.259 62 L HN 0.783 nan 8.230 nan 0.000 0.418 63 N N 0.551 119.211 118.700 -0.067 0.000 2.205 63 N HA -0.194 4.546 4.740 0.000 0.000 0.186 63 N C 1.615 177.131 175.510 0.009 0.000 1.015 63 N CA 1.388 54.422 53.050 -0.026 0.000 0.862 63 N CB 0.121 38.603 38.487 -0.007 0.000 0.986 63 N HN 0.730 nan 8.380 nan 0.000 0.429 64 S N 0.390 116.096 115.700 0.010 0.000 2.507 64 S HA 0.006 4.476 4.470 0.000 0.000 0.235 64 S C 1.366 176.025 174.600 0.098 0.000 0.988 64 S CA 0.569 58.808 58.200 0.064 0.000 0.944 64 S CB -0.142 63.113 63.200 0.091 0.000 0.762 64 S HN 0.272 nan 8.310 nan 0.000 0.526 65 L N 0.302 121.577 121.223 0.088 0.000 2.769 65 L HA 0.425 4.765 4.340 0.000 0.000 0.240 65 L C 0.374 177.383 176.870 0.232 0.000 1.163 65 L CA -0.184 54.759 54.840 0.172 0.000 0.962 65 L CB -0.098 42.050 42.059 0.148 0.000 1.258 65 L HN 0.269 nan 8.230 nan 0.000 0.513 66 M N 0.258 119.940 119.600 0.136 0.000 2.250 66 M HA 0.284 4.764 4.480 0.000 0.000 0.344 66 M C -0.798 175.666 176.300 0.274 0.000 1.150 66 M CA -0.045 55.293 55.300 0.063 0.000 1.147 66 M CB 1.035 33.629 32.600 -0.010 0.000 1.498 66 M HN 0.131 nan 8.290 nan 0.000 0.461 67 W N 0.805 122.147 121.300 0.070 0.000 3.137 67 W HA 0.511 5.171 4.660 0.000 0.000 0.324 67 W C -1.830 174.791 176.519 0.170 0.000 1.253 67 W CA -1.026 56.383 57.345 0.106 0.000 1.183 67 W CB 0.448 29.906 29.460 -0.003 0.000 1.424 67 W HN 0.412 nan 8.180 nan 0.000 0.566 68 D N 2.537 123.157 120.400 0.367 0.000 2.316 68 D HA 0.323 4.963 4.640 0.000 0.000 0.245 68 D C -1.461 175.067 176.300 0.380 0.000 1.171 68 D CA -2.444 51.683 54.000 0.212 0.000 0.856 68 D CB 1.939 42.837 40.800 0.163 0.000 1.090 68 D HN 0.076 nan 8.370 nan 0.000 0.476 69 P HA -0.113 nan 4.420 nan 0.000 0.217 69 P C 0.588 178.005 177.300 0.195 0.000 1.148 69 P CA 1.164 64.410 63.100 0.243 0.000 0.828 69 P CB 0.198 31.860 31.700 -0.063 0.000 0.783 70 N N -0.567 118.189 118.700 0.094 0.000 2.223 70 N HA -0.138 4.602 4.740 0.000 0.000 0.185 70 N C 1.500 177.018 175.510 0.014 0.000 1.016 70 N CA 0.761 53.836 53.050 0.042 0.000 0.863 70 N CB -0.350 38.144 38.487 0.011 0.000 0.983 70 N HN 0.297 nan 8.380 nan 0.000 0.429 71 E N -0.675 119.536 120.200 0.019 0.000 2.418 71 E HA -0.084 4.266 4.350 0.000 0.000 0.197 71 E C -0.247 176.077 176.600 -0.460 0.000 1.026 71 E CA 0.658 56.924 56.400 -0.225 0.000 0.862 71 E CB 0.249 29.764 29.700 -0.308 0.000 0.799 71 E HN 0.519 nan 8.360 nan 0.000 0.518 72 Y N -0.537 119.799 120.300 0.061 0.000 2.614 72 Y HA 0.286 4.836 4.550 0.000 0.000 0.296 72 Y C 0.775 176.687 175.900 0.020 0.000 0.942 72 Y CA -0.249 57.857 58.100 0.009 0.000 1.111 72 Y CB 1.242 39.670 38.460 -0.053 0.000 1.182 72 Y HN 0.000 nan 8.280 nan 0.000 0.624 73 G N 1.371 110.227 108.800 0.092 0.000 2.249 73 G HA2 -0.387 3.573 3.960 0.000 0.000 0.273 73 G HA3 -0.387 3.573 3.960 0.000 0.000 0.273 73 G C 0.452 175.402 174.900 0.084 0.000 1.036 73 G CA 0.623 45.763 45.100 0.066 0.000 0.824 73 G HN 0.602 nan 8.290 nan 0.000 0.504 74 N N -2.212 116.551 118.700 0.106 0.000 2.800 74 N HA -0.183 4.557 4.740 0.000 0.000 0.250 74 N C 0.621 176.209 175.510 0.131 0.000 1.078 74 N CA 1.468 54.571 53.050 0.089 0.000 0.804 74 N CB -1.462 37.050 38.487 0.042 0.000 1.135 74 N HN 0.772 nan 8.380 nan 0.000 0.565 75 I N 1.330 122.028 120.570 0.213 0.000 2.598 75 I HA -0.037 4.133 4.170 0.000 0.000 0.284 75 I C 1.880 178.257 176.117 0.434 0.000 1.140 75 I CA 0.745 62.209 61.300 0.274 0.000 1.420 75 I CB 0.675 38.804 38.000 0.214 0.000 1.387 75 I HN 0.186 nan 8.210 nan 0.000 0.553 76 T N -0.056 114.698 114.554 0.333 0.000 2.990 76 T HA 0.202 4.552 4.350 0.000 0.000 0.249 76 T C -0.100 174.862 174.700 0.438 0.000 1.039 76 T CA -0.116 62.151 62.100 0.278 0.000 1.036 76 T CB -0.023 68.912 68.868 0.110 0.000 0.994 76 T HN 0.721 nan 8.240 nan 0.000 0.489 77 D N 0.667 121.352 120.400 0.475 0.000 2.653 77 D HA 0.542 5.182 4.640 0.000 0.000 0.258 77 D C -0.997 175.552 176.300 0.415 0.000 1.252 77 D CA -1.190 53.063 54.000 0.422 0.000 0.777 77 D CB 0.671 41.566 40.800 0.159 0.000 1.339 77 D HN 0.317 nan 8.370 nan 0.000 0.422 78 F N -2.590 117.461 119.950 0.170 0.000 2.686 78 F HA 0.818 5.345 4.527 0.000 0.000 0.311 78 F C -1.053 174.787 175.800 0.067 0.000 1.128 78 F CA -1.287 56.756 58.000 0.070 0.000 0.946 78 F CB 1.318 40.310 39.000 -0.014 0.000 1.336 78 F HN 0.171 nan 8.300 nan 0.000 0.457 79 R N 0.910 121.539 120.500 0.215 0.000 2.349 79 R HA 0.749 5.089 4.340 0.000 0.000 0.299 79 R C -0.703 175.753 176.300 0.260 0.000 1.027 79 R CA -0.466 55.709 56.100 0.126 0.000 0.958 79 R CB 1.543 31.902 30.300 0.099 0.000 1.047 79 R HN 0.901 nan 8.270 nan 0.000 0.468 80 T N 0.156 114.809 114.554 0.166 0.000 2.889 80 T HA 0.261 4.611 4.350 0.000 0.000 0.315 80 T C -0.924 173.811 174.700 0.057 0.000 1.291 80 T CA -0.581 61.638 62.100 0.199 0.000 1.028 80 T CB 1.164 70.283 68.868 0.419 0.000 1.235 80 T HN 0.513 nan 8.240 nan 0.000 0.491 81 S N 2.011 117.722 115.700 0.019 0.000 2.558 81 S HA 0.286 4.756 4.470 0.000 0.000 0.293 81 S C 1.703 176.241 174.600 -0.104 0.000 1.292 81 S CA 0.308 58.488 58.200 -0.033 0.000 1.063 81 S CB 0.161 63.334 63.200 -0.044 0.000 0.831 81 S HN 0.932 nan 8.310 nan 0.000 0.499 82 A N 4.814 127.548 122.820 -0.143 0.000 2.125 82 A HA 0.097 4.417 4.320 0.000 0.000 0.219 82 A C 2.298 179.758 177.584 -0.207 0.000 1.156 82 A CA 1.671 53.540 52.037 -0.281 0.000 0.671 82 A CB -1.092 17.598 19.000 -0.516 0.000 0.794 82 A HN 1.261 nan 8.150 nan 0.000 0.459 83 A N -0.098 122.635 122.820 -0.145 0.000 2.067 83 A HA -0.090 4.230 4.320 0.000 0.000 0.219 83 A C 1.500 178.989 177.584 -0.158 0.000 1.158 83 A CA 1.510 53.475 52.037 -0.120 0.000 0.661 83 A CB -0.335 18.616 19.000 -0.083 0.000 0.801 83 A HN 0.428 nan 8.150 nan 0.000 0.452 84 D N -0.213 120.037 120.400 -0.249 0.000 2.348 84 D HA 0.084 4.724 4.640 0.000 0.000 0.216 84 D C 0.817 176.854 176.300 -0.438 0.000 0.970 84 D CA 0.879 54.588 54.000 -0.484 0.000 0.889 84 D CB -0.078 40.214 40.800 -0.847 0.000 0.912 84 D HN 0.734 nan 8.370 nan 0.000 0.524 85 I N -4.729 115.732 120.570 -0.182 0.000 2.934 85 I HA 0.472 4.642 4.170 0.000 0.000 0.306 85 I C -0.688 175.516 176.117 0.146 0.000 1.110 85 I CA -1.553 59.774 61.300 0.044 0.000 1.019 85 I CB 1.757 39.833 38.000 0.128 0.000 1.227 85 I HN -0.248 nan 8.210 nan 0.000 0.434 86 W N 4.153 125.530 121.300 0.129 0.000 2.181 86 W HA 0.504 5.164 4.660 0.000 0.000 0.335 86 W C -0.312 176.259 176.519 0.086 0.000 1.310 86 W CA 0.796 58.220 57.345 0.132 0.000 1.226 86 W CB 0.885 30.518 29.460 0.288 0.000 1.155 86 W HN 0.777 nan 8.180 nan 0.000 0.565 87 T N 4.655 118.658 114.554 -0.918 0.000 2.909 87 T HA 0.536 4.886 4.350 0.000 0.000 0.299 87 T C -2.662 170.959 174.700 -1.798 0.000 1.073 87 T CA -2.156 59.289 62.100 -1.091 0.000 0.999 87 T CB 1.711 70.259 68.868 -0.533 0.000 1.098 87 T HN 0.330 nan 8.240 nan 0.000 0.477 88 P HA 0.212 nan 4.420 nan 0.000 0.275 88 P C -0.266 176.806 177.300 -0.380 0.000 1.227 88 P CA -0.170 62.363 63.100 -0.945 0.000 0.781 88 P CB 0.568 31.950 31.700 -0.531 0.000 0.906 89 D N 3.163 123.501 120.400 -0.103 0.000 2.934 89 D HA 0.040 4.680 4.640 0.000 0.000 0.237 89 D C 0.161 176.563 176.300 0.171 0.000 1.158 89 D CA -0.222 53.814 54.000 0.059 0.000 0.971 89 D CB -0.476 40.427 40.800 0.171 0.000 1.123 89 D HN 0.103 nan 8.370 nan 0.000 0.467 90 I N 1.242 121.893 120.570 0.135 0.000 2.533 90 I HA 0.123 4.293 4.170 0.000 0.000 0.284 90 I C 0.461 176.744 176.117 0.277 0.000 1.109 90 I CA 0.223 61.659 61.300 0.227 0.000 1.412 90 I CB 0.544 38.658 38.000 0.191 0.000 1.396 90 I HN 0.039 nan 8.210 nan 0.000 0.543 91 T N 4.877 119.640 114.554 0.348 0.000 2.952 91 T HA 0.541 4.891 4.350 0.000 0.000 0.305 91 T C -0.050 174.784 174.700 0.223 0.000 1.064 91 T CA -0.603 61.672 62.100 0.293 0.000 1.008 91 T CB 1.944 70.982 68.868 0.285 0.000 1.078 91 T HN 0.683 nan 8.240 nan 0.000 0.459 92 A N 1.987 124.813 122.820 0.010 0.000 2.492 92 A HA 0.374 4.694 4.320 0.000 0.000 0.254 92 A C 0.448 178.020 177.584 -0.020 0.000 1.091 92 A CA -0.049 51.723 52.037 -0.441 0.000 0.768 92 A CB -0.173 18.547 19.000 -0.468 0.000 1.028 92 A HN 0.881 nan 8.150 nan 0.000 0.498 93 Y N 1.703 121.887 120.300 -0.192 0.000 2.561 93 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 93 Y C 1.848 177.753 175.900 0.008 0.000 1.141 93 Y CA 0.984 59.103 58.100 0.033 0.000 1.303 93 Y CB -0.186 38.328 38.460 0.090 0.000 1.015 93 Y HN 0.751 nan 8.280 nan 0.000 0.547 94 S N -1.618 114.128 115.700 0.076 0.000 2.902 94 S HA 0.202 4.672 4.470 0.000 0.000 0.250 94 S C 0.244 174.897 174.600 0.088 0.000 1.046 94 S CA -0.479 57.772 58.200 0.086 0.000 1.069 94 S CB -0.516 62.753 63.200 0.114 0.000 0.967 94 S HN 0.158 nan 8.310 nan 0.000 0.530 95 S N 1.464 117.187 115.700 0.038 0.000 2.579 95 S HA 0.349 4.819 4.470 0.000 0.000 0.275 95 S C 1.010 175.632 174.600 0.037 0.000 1.345 95 S CA 0.381 58.615 58.200 0.058 0.000 1.031 95 S CB 0.892 64.104 63.200 0.020 0.000 0.892 95 S HN 0.643 nan 8.310 nan 0.000 0.529 96 T N -0.796 113.783 114.554 0.042 0.000 3.003 96 T HA 0.408 4.758 4.350 0.000 0.000 0.261 96 T C 0.330 175.032 174.700 0.005 0.000 1.003 96 T CA -0.506 61.602 62.100 0.014 0.000 0.917 96 T CB -0.102 68.769 68.868 0.005 0.000 1.084 96 T HN 0.691 nan 8.240 nan 0.000 0.522 97 R N 0.913 121.421 120.500 0.013 0.000 2.739 97 R HA 0.594 4.934 4.340 0.000 0.000 0.271 97 R C -3.162 173.141 176.300 0.005 0.000 1.010 97 R CA -2.017 54.086 56.100 0.006 0.000 0.897 97 R CB 1.002 31.311 30.300 0.015 0.000 1.236 97 R HN 0.026 nan 8.270 nan 0.000 0.466 98 P HA -0.004 nan 4.420 nan 0.000 0.265 98 P C -0.529 176.780 177.300 0.016 0.000 1.193 98 P CA -0.252 62.843 63.100 -0.008 0.000 0.765 98 P CB 0.449 32.139 31.700 -0.016 0.000 0.823 99 V N 4.041 123.972 119.914 0.028 0.000 2.763 99 V HA -0.055 4.065 4.120 0.000 0.000 0.306 99 V C 0.710 176.817 176.094 0.022 0.000 1.059 99 V CA 0.527 62.856 62.300 0.049 0.000 1.138 99 V CB -0.001 31.868 31.823 0.077 0.000 0.940 99 V HN 0.509 nan 8.190 nan 0.000 0.489 100 Q N 3.087 122.894 119.800 0.013 0.000 2.325 100 Q HA 0.457 4.797 4.340 0.000 0.000 0.262 100 Q C -0.969 175.014 176.000 -0.028 0.000 0.968 100 Q CA -0.617 55.184 55.803 -0.005 0.000 0.877 100 Q CB 2.136 30.872 28.738 -0.003 0.000 1.253 100 Q HN 0.584 nan 8.270 nan 0.000 0.448 101 V N 4.959 124.857 119.914 -0.026 0.000 2.461 101 V HA 0.084 4.204 4.120 0.000 0.000 0.275 101 V C 0.832 176.897 176.094 -0.048 0.000 1.047 101 V CA 0.208 62.483 62.300 -0.041 0.000 0.955 101 V CB 0.813 32.627 31.823 -0.014 0.000 0.988 101 V HN 0.795 nan 8.190 nan 0.000 0.471 102 L N 3.763 124.942 121.223 -0.073 0.000 2.638 102 L HA 0.226 4.566 4.340 0.000 0.000 0.232 102 L C 0.900 177.728 176.870 -0.069 0.000 1.099 102 L CA 0.218 55.018 54.840 -0.066 0.000 0.883 102 L CB 0.375 42.390 42.059 -0.073 0.000 1.136 102 L HN 0.762 nan 8.230 nan 0.000 0.492 103 S N -1.253 114.398 115.700 -0.082 0.000 2.638 103 S HA 0.707 5.177 4.470 0.000 0.000 0.302 103 S C -2.734 171.839 174.600 -0.046 0.000 1.096 103 S CA -1.452 56.695 58.200 -0.088 0.000 0.953 103 S CB 1.431 64.541 63.200 -0.150 0.000 1.107 103 S HN -0.214 nan 8.310 nan 0.000 0.503 104 P HA 0.189 nan 4.420 nan 0.000 0.268 104 P C -0.731 176.619 177.300 0.084 0.000 1.205 104 P CA -0.214 62.896 63.100 0.017 0.000 0.771 104 P CB 0.222 31.929 31.700 0.011 0.000 0.858 105 Q N 2.538 122.409 119.800 0.118 0.000 3.027 105 Q HA 0.297 4.637 4.340 0.000 0.000 0.260 105 Q C -0.200 175.906 176.000 0.176 0.000 1.379 105 Q CA 0.340 56.282 55.803 0.231 0.000 1.038 105 Q CB -0.314 28.509 28.738 0.141 0.000 1.578 105 Q HN 0.488 nan 8.270 nan 0.000 0.571 106 I N 0.241 120.960 120.570 0.248 0.000 2.619 106 I HA 0.618 4.788 4.170 0.000 0.000 0.292 106 I C -0.604 175.639 176.117 0.210 0.000 1.100 106 I CA -0.944 60.436 61.300 0.134 0.000 1.043 106 I CB 2.182 40.231 38.000 0.082 0.000 1.239 106 I HN 0.235 nan 8.210 nan 0.000 0.420 107 A N 4.981 127.852 122.820 0.085 0.000 2.386 107 A HA 0.906 5.226 4.320 0.000 0.000 0.308 107 A C -1.128 176.434 177.584 -0.036 0.000 1.128 107 A CA -0.621 51.459 52.037 0.073 0.000 0.789 107 A CB 1.790 20.748 19.000 -0.071 0.000 1.325 107 A HN 0.383 nan 8.150 nan 0.000 0.437 108 V N 1.102 120.964 119.914 -0.086 0.000 2.398 108 V HA 0.466 4.586 4.120 0.000 0.000 0.286 108 V C -0.477 175.454 176.094 -0.272 0.000 1.026 108 V CA -0.433 61.772 62.300 -0.159 0.000 0.868 108 V CB 1.267 33.030 31.823 -0.100 0.000 0.982 108 V HN 0.604 nan 8.190 nan 0.000 0.443 109 V N 4.076 123.727 119.914 -0.437 0.000 2.417 109 V HA 0.543 4.663 4.120 0.000 0.000 0.291 109 V C 0.273 176.235 176.094 -0.221 0.000 1.024 109 V CA -0.276 61.760 62.300 -0.439 0.000 0.861 109 V CB 1.856 33.268 31.823 -0.686 0.000 0.985 109 V HN 0.933 nan 8.190 nan 0.000 0.436 110 T N 2.183 116.642 114.554 -0.159 0.000 2.940 110 T HA 0.322 4.672 4.350 0.000 0.000 0.288 110 T C 1.037 175.401 174.700 -0.559 0.000 1.033 110 T CA -0.161 61.829 62.100 -0.184 0.000 1.033 110 T CB 1.252 69.977 68.868 -0.238 0.000 1.079 110 T HN 0.986 nan 8.240 nan 0.000 0.496 111 H N 0.415 118.904 119.070 -0.969 0.000 2.518 111 H HA -0.039 4.517 4.556 0.000 0.000 0.289 111 H C 1.265 176.055 175.328 -0.896 0.000 1.051 111 H CA 1.546 56.491 56.048 -1.839 0.000 1.280 111 H CB -0.144 28.674 29.762 -1.572 0.000 1.380 111 H HN 0.524 nan 8.280 nan 0.000 0.566 112 D N -0.118 119.642 120.400 -1.067 0.000 2.336 112 D HA 0.061 4.701 4.640 0.000 0.000 0.229 112 D C 1.684 177.768 176.300 -0.359 0.000 1.061 112 D CA 0.490 54.122 54.000 -0.614 0.000 0.875 112 D CB -0.521 39.949 40.800 -0.551 0.000 0.904 112 D HN 0.645 nan 8.370 nan 0.000 0.525 113 G N 0.284 108.883 108.800 -0.334 0.000 2.159 113 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 113 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 113 G C 0.342 175.113 174.900 -0.214 0.000 0.977 113 G CA 0.422 45.416 45.100 -0.176 0.000 0.652 113 G HN 0.828 nan 8.290 nan 0.000 0.531 114 S N -0.734 114.799 115.700 -0.278 0.000 2.565 114 S HA 0.702 5.172 4.470 0.000 0.000 0.276 114 S C 0.043 174.406 174.600 -0.395 0.000 1.326 114 S CA -0.179 57.833 58.200 -0.314 0.000 1.045 114 S CB 2.600 65.641 63.200 -0.264 0.000 0.918 114 S HN 1.062 nan 8.310 nan 0.000 0.505 115 V N 3.580 123.116 119.914 -0.629 0.000 2.555 115 V HA 0.574 4.694 4.120 0.000 0.000 0.302 115 V C -0.415 175.263 176.094 -0.693 0.000 1.038 115 V CA -0.715 61.126 62.300 -0.766 0.000 0.887 115 V CB 1.596 32.660 31.823 -1.264 0.000 0.991 115 V HN 1.000 nan 8.190 nan 0.000 0.434 116 M N 5.617 124.979 119.600 -0.398 0.000 2.125 116 M HA 0.640 5.120 4.480 0.000 0.000 0.321 116 M C -1.776 174.515 176.300 -0.016 0.000 0.983 116 M CA -0.305 54.876 55.300 -0.198 0.000 0.934 116 M CB 1.263 33.785 32.600 -0.129 0.000 1.542 116 M HN 0.568 nan 8.290 nan 0.000 0.424 117 F N 6.778 126.661 119.950 -0.112 0.000 2.518 117 F HA 0.628 5.155 4.527 0.000 0.000 0.323 117 F C -1.321 174.482 175.800 0.006 0.000 1.129 117 F CA -1.356 56.639 58.000 -0.007 0.000 0.920 117 F CB 1.305 40.393 39.000 0.147 0.000 1.160 117 F HN 0.435 nan 8.300 nan 0.000 0.440 118 I N 7.835 128.181 120.570 -0.373 0.000 2.859 118 I HA 0.206 4.376 4.170 0.000 0.000 0.296 118 I C -2.558 173.244 176.117 -0.525 0.000 1.300 118 I CA -1.719 59.359 61.300 -0.369 0.000 1.020 118 I CB 0.169 38.020 38.000 -0.249 0.000 1.823 118 I HN 0.278 nan 8.210 nan 0.000 0.599 119 P HA 0.196 nan 4.420 nan 0.000 0.271 119 P C -0.031 177.094 177.300 -0.291 0.000 1.233 119 P CA 0.075 62.840 63.100 -0.559 0.000 0.764 119 P CB 1.306 32.645 31.700 -0.602 0.000 0.825 120 A N 4.989 127.670 122.820 -0.232 0.000 2.363 120 A HA 0.468 4.788 4.320 0.000 0.000 0.270 120 A C 0.254 177.701 177.584 -0.229 0.000 1.121 120 A CA -0.207 51.732 52.037 -0.163 0.000 0.800 120 A CB 0.321 19.257 19.000 -0.106 0.000 1.052 120 A HN 0.642 nan 8.150 nan 0.000 0.493 121 Q N 1.258 120.832 119.800 -0.377 0.000 2.462 121 Q HA 0.578 4.918 4.340 0.000 0.000 0.285 121 Q C -1.009 174.816 176.000 -0.292 0.000 1.035 121 Q CA -0.948 54.654 55.803 -0.335 0.000 0.799 121 Q CB 2.084 30.628 28.738 -0.323 0.000 1.452 121 Q HN 0.722 nan 8.270 nan 0.000 0.404 122 R N 1.367 121.807 120.500 -0.100 0.000 2.338 122 R HA 0.589 4.929 4.340 0.000 0.000 0.317 122 R C -1.692 174.665 176.300 0.095 0.000 0.968 122 R CA -0.650 55.458 56.100 0.014 0.000 0.849 122 R CB 1.030 31.341 30.300 0.018 0.000 1.128 122 R HN 0.660 nan 8.270 nan 0.000 0.448 123 L N 2.799 124.151 121.223 0.215 0.000 2.381 123 L HA 0.449 4.789 4.340 0.000 0.000 0.274 123 L C -1.216 175.806 176.870 0.254 0.000 0.988 123 L CA -0.028 54.969 54.840 0.263 0.000 0.824 123 L CB 2.394 44.706 42.059 0.421 0.000 1.263 123 L HN 0.524 nan 8.230 nan 0.000 0.410 124 S N 5.194 121.004 115.700 0.183 0.000 2.480 124 S HA 0.764 5.234 4.470 0.000 0.000 0.286 124 S C -0.752 173.974 174.600 0.211 0.000 1.180 124 S CA -0.314 57.972 58.200 0.145 0.000 1.075 124 S CB 0.464 63.697 63.200 0.054 0.000 0.996 124 S HN 0.518 nan 8.310 nan 0.000 0.487 125 F N -0.057 119.881 119.950 -0.020 0.000 2.643 125 F HA 0.670 5.198 4.527 0.000 0.000 0.314 125 F C -0.875 174.906 175.800 -0.033 0.000 1.096 125 F CA -1.627 56.349 58.000 -0.039 0.000 0.953 125 F CB 0.983 39.941 39.000 -0.071 0.000 1.345 125 F HN 0.284 nan 8.300 nan 0.000 0.468 126 M N 3.319 122.915 119.600 -0.006 0.000 2.307 126 M HA 0.336 4.816 4.480 0.000 0.000 0.346 126 M C -0.785 175.397 176.300 -0.196 0.000 1.552 126 M CA 0.124 55.367 55.300 -0.094 0.000 1.116 126 M CB 0.296 32.910 32.600 0.024 0.000 1.889 126 M HN 0.705 nan 8.290 nan 0.000 0.460 127 c N 3.870 122.289 118.600 -0.302 0.000 2.832 127 c HA 0.305 4.875 4.570 0.000 0.000 0.383 127 c C -1.274 172.735 174.090 -0.135 0.000 1.046 127 c CA -0.943 55.231 56.329 -0.259 0.000 1.242 127 c CB 1.424 43.578 42.510 -0.594 0.000 1.693 127 c HN 0.863 nan 8.230 nan 0.000 0.497 128 D N 6.736 127.105 120.400 -0.052 0.000 2.380 128 D HA 0.373 5.013 4.640 0.000 0.000 0.230 128 D C -1.353 174.934 176.300 -0.021 0.000 1.154 128 D CA -1.726 52.253 54.000 -0.034 0.000 0.859 128 D CB 1.562 42.349 40.800 -0.023 0.000 1.045 128 D HN 0.533 nan 8.370 nan 0.000 0.495 129 P HA 0.044 nan 4.420 nan 0.000 0.255 129 P C -0.112 177.142 177.300 -0.077 0.000 1.301 129 P CA -0.222 62.861 63.100 -0.028 0.000 0.817 129 P CB -0.221 31.500 31.700 0.034 0.000 1.259 130 T N 0.912 115.432 114.554 -0.057 0.000 2.849 130 T HA 0.261 4.611 4.350 0.000 0.000 0.289 130 T C 1.529 176.176 174.700 -0.088 0.000 1.010 130 T CA 1.590 63.657 62.100 -0.055 0.000 1.161 130 T CB -0.262 68.583 68.868 -0.039 0.000 0.989 130 T HN 0.405 nan 8.240 nan 0.000 0.523 131 G N 2.092 110.846 108.800 -0.077 0.000 2.176 131 G HA2 -0.287 3.673 3.960 0.000 0.000 0.232 131 G HA3 -0.287 3.673 3.960 0.000 0.000 0.232 131 G C 1.059 175.885 174.900 -0.123 0.000 0.986 131 G CA 0.172 45.218 45.100 -0.090 0.000 0.643 131 G HN 0.702 nan 8.290 nan 0.000 0.522 132 V N 1.988 121.815 119.914 -0.145 0.000 2.594 132 V HA -0.012 4.108 4.120 0.000 0.000 0.253 132 V C 2.015 178.094 176.094 -0.025 0.000 1.069 132 V CA 2.777 64.985 62.300 -0.153 0.000 1.082 132 V CB -0.157 31.607 31.823 -0.099 0.000 0.680 132 V HN 0.668 nan 8.190 nan 0.000 0.469 133 D N -0.139 120.255 120.400 -0.010 0.000 2.434 133 D HA 0.099 4.739 4.640 0.000 0.000 0.232 133 D C 0.513 176.805 176.300 -0.013 0.000 1.166 133 D CA 0.582 54.584 54.000 0.004 0.000 0.830 133 D CB -0.124 40.683 40.800 0.012 0.000 0.960 133 D HN 0.579 nan 8.370 nan 0.000 0.497 134 S N -1.794 113.889 115.700 -0.029 0.000 2.671 134 S HA 0.331 4.801 4.470 0.000 0.000 0.299 134 S C 0.841 175.424 174.600 -0.030 0.000 1.116 134 S CA -0.806 57.377 58.200 -0.029 0.000 0.912 134 S CB 2.576 65.754 63.200 -0.037 0.000 1.130 134 S HN -0.062 nan 8.310 nan 0.000 0.501 135 E N 0.500 120.686 120.200 -0.024 0.000 2.106 135 E HA -0.148 4.202 4.350 0.000 0.000 0.192 135 E C 1.521 178.104 176.600 -0.028 0.000 0.984 135 E CA 1.139 57.526 56.400 -0.021 0.000 0.806 135 E CB -0.119 29.572 29.700 -0.016 0.000 0.750 135 E HN 0.783 nan 8.360 nan 0.000 0.458 136 E N -0.345 119.834 120.200 -0.035 0.000 2.153 136 E HA -0.051 4.299 4.350 0.000 0.000 0.194 136 E C 0.959 177.519 176.600 -0.066 0.000 0.988 136 E CA 0.469 56.843 56.400 -0.043 0.000 0.811 136 E CB -0.015 29.660 29.700 -0.042 0.000 0.746 136 E HN 0.323 nan 8.360 nan 0.000 0.466 137 G N 0.414 109.160 108.800 -0.090 0.000 2.725 137 G HA2 -0.091 3.869 3.960 0.000 0.000 0.220 137 G HA3 -0.091 3.869 3.960 0.000 0.000 0.220 137 G C -0.545 174.215 174.900 -0.234 0.000 1.357 137 G CA -0.522 44.480 45.100 -0.163 0.000 0.866 137 G HN 0.477 nan 8.290 nan 0.000 0.548 138 A N -0.691 121.860 122.820 -0.449 0.000 2.337 138 A HA 1.048 5.368 4.320 0.000 0.000 0.331 138 A C 0.496 177.876 177.584 -0.340 0.000 1.137 138 A CA 0.754 52.524 52.037 -0.445 0.000 0.807 138 A CB 1.610 20.229 19.000 -0.635 0.000 1.250 138 A HN 2.415 nan 8.150 nan 0.000 0.468 139 T N -1.920 112.567 114.554 -0.112 0.000 2.856 139 T HA 0.677 5.027 4.350 0.000 0.000 0.283 139 T C -0.451 174.330 174.700 0.136 0.000 1.008 139 T CA -0.639 61.490 62.100 0.047 0.000 0.997 139 T CB 0.910 69.796 68.868 0.031 0.000 0.992 139 T HN 0.783 nan 8.240 nan 0.000 0.454 140 c N 1.326 120.067 118.600 0.236 0.000 3.236 140 c HA 1.018 5.588 4.570 0.000 0.000 0.312 140 c C -0.318 173.891 174.090 0.198 0.000 1.374 140 c CA -0.505 55.971 56.329 0.245 0.000 1.455 140 c CB 1.517 44.239 42.510 0.352 0.000 1.834 140 c HN 1.360 nan 8.230 nan 0.000 0.460 141 A N 0.436 123.376 122.820 0.201 0.000 2.549 141 A HA 0.876 5.196 4.320 0.000 0.000 0.297 141 A C -1.626 175.961 177.584 0.004 0.000 1.061 141 A CA -0.450 51.623 52.037 0.059 0.000 0.690 141 A CB 1.651 20.667 19.000 0.026 0.000 1.287 141 A HN 1.539 nan 8.150 nan 0.000 0.402 142 V N 1.952 121.724 119.914 -0.237 0.000 2.777 142 V HA 0.566 4.686 4.120 0.000 0.000 0.306 142 V C -1.168 174.676 176.094 -0.418 0.000 1.112 142 V CA -0.699 61.358 62.300 -0.405 0.000 0.917 142 V CB 1.939 33.212 31.823 -0.918 0.000 1.018 142 V HN 0.917 nan 8.190 nan 0.000 0.426 143 K N 5.959 126.122 120.400 -0.394 0.000 2.130 143 K HA 0.640 4.960 4.320 0.000 0.000 0.268 143 K C -1.504 174.677 176.600 -0.699 0.000 0.983 143 K CA -0.180 55.880 56.287 -0.378 0.000 0.893 143 K CB 1.698 34.020 32.500 -0.297 0.000 1.066 143 K HN 0.545 nan 8.250 nan 0.000 0.450 144 F N 0.510 120.249 119.950 -0.351 0.000 2.493 144 F HA 0.577 5.104 4.527 0.000 0.000 0.329 144 F C 0.663 176.311 175.800 -0.253 0.000 1.126 144 F CA -0.467 57.397 58.000 -0.227 0.000 0.937 144 F CB 2.405 41.459 39.000 0.090 0.000 1.146 144 F HN 0.665 nan 8.300 nan 0.000 0.442 145 G N 0.422 109.175 108.800 -0.079 0.000 2.608 145 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 145 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 145 G C -1.553 173.607 174.900 0.433 0.000 1.425 145 G CA -0.925 44.263 45.100 0.146 0.000 0.787 145 G HN 0.555 nan 8.290 nan 0.000 0.484 146 S N -0.398 115.568 115.700 0.444 0.000 2.549 146 S HA 0.064 4.534 4.470 0.000 0.000 0.286 146 S C 1.074 176.018 174.600 0.573 0.000 1.314 146 S CA -0.105 58.386 58.200 0.485 0.000 1.062 146 S CB 0.205 63.690 63.200 0.474 0.000 0.865 146 S HN 0.565 nan 8.310 nan 0.000 0.498 147 W N 4.395 125.844 121.300 0.248 0.000 2.409 147 W HA -0.054 4.606 4.660 0.000 0.000 0.299 147 W C 1.429 177.960 176.519 0.020 0.000 1.203 147 W CA 1.606 58.986 57.345 0.058 0.000 1.298 147 W CB 0.016 29.478 29.460 0.004 0.000 1.127 147 W HN 0.739 nan 8.180 nan 0.000 0.528 148 V N -3.352 116.662 119.914 0.168 0.000 3.556 148 V HA 0.244 4.364 4.120 0.000 0.000 0.287 148 V C -0.571 175.512 176.094 -0.020 0.000 1.422 148 V CA -0.133 62.152 62.300 -0.026 0.000 1.038 148 V CB -0.863 30.877 31.823 -0.138 0.000 0.850 148 V HN -0.028 nan 8.190 nan 0.000 0.437 149 Y N 2.619 123.070 120.300 0.251 0.000 2.328 149 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 149 Y C 1.149 176.968 175.900 -0.135 0.000 1.008 149 Y CA -0.092 58.068 58.100 0.101 0.000 1.129 149 Y CB 1.615 40.147 38.460 0.121 0.000 1.185 149 Y HN 0.317 nan 8.280 nan 0.000 0.476 150 S N 1.039 116.532 115.700 -0.344 0.000 2.626 150 S HA 0.207 4.677 4.470 0.000 0.000 0.257 150 S C 1.581 175.955 174.600 -0.376 0.000 1.288 150 S CA -0.193 57.476 58.200 -0.884 0.000 0.980 150 S CB 0.763 63.491 63.200 -0.787 0.000 0.975 150 S HN 0.921 nan 8.310 nan 0.000 0.577 151 G N -0.407 108.106 108.800 -0.478 0.000 2.470 151 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 151 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 151 G C 0.676 175.484 174.900 -0.152 0.000 1.121 151 G CA 0.262 45.182 45.100 -0.300 0.000 0.766 151 G HN 0.613 nan 8.290 nan 0.000 0.553 152 F N 0.573 120.474 119.950 -0.081 0.000 2.661 152 F HA 0.236 4.763 4.527 0.000 0.000 0.298 152 F C 2.229 178.016 175.800 -0.022 0.000 1.137 152 F CA 0.354 58.329 58.000 -0.042 0.000 1.454 152 F CB 0.162 39.138 39.000 -0.040 0.000 1.103 152 F HN 0.217 nan 8.300 nan 0.000 0.577 153 E N -0.708 119.576 120.200 0.140 0.000 2.354 153 E HA 0.294 4.644 4.350 0.000 0.000 0.203 153 E C 0.221 176.814 176.600 -0.011 0.000 0.841 153 E CA 0.335 56.782 56.400 0.078 0.000 1.046 153 E CB 0.860 30.672 29.700 0.187 0.000 1.040 153 E HN 0.065 nan 8.360 nan 0.000 0.504 154 I N 1.783 122.366 120.570 0.022 0.000 2.410 154 I HA 0.294 4.464 4.170 0.000 0.000 0.286 154 I C -0.960 175.185 176.117 0.047 0.000 1.009 154 I CA -0.852 60.463 61.300 0.024 0.000 1.111 154 I CB 1.572 39.611 38.000 0.066 0.000 1.262 154 I HN -0.015 nan 8.210 nan 0.000 0.443 155 D N 6.547 126.976 120.400 0.049 0.000 2.268 155 D HA 0.655 5.295 4.640 0.000 0.000 0.249 155 D C -0.925 175.416 176.300 0.068 0.000 1.008 155 D CA -0.173 53.857 54.000 0.050 0.000 0.939 155 D CB 1.754 42.583 40.800 0.048 0.000 1.170 155 D HN 0.285 nan 8.370 nan 0.000 0.468 156 L N 1.627 122.890 121.223 0.067 0.000 2.341 156 L HA 0.580 4.920 4.340 0.000 0.000 0.267 156 L C -0.015 176.891 176.870 0.060 0.000 1.009 156 L CA -0.904 53.980 54.840 0.074 0.000 0.819 156 L CB 1.907 44.017 42.059 0.085 0.000 1.323 156 L HN 0.434 nan 8.230 nan 0.000 0.425 157 K N -0.271 120.164 120.400 0.057 0.000 2.533 157 K HA 0.762 5.082 4.320 0.000 0.000 0.272 157 K C -1.191 175.430 176.600 0.036 0.000 0.985 157 K CA -0.743 55.571 56.287 0.045 0.000 0.876 157 K CB 2.256 34.780 32.500 0.040 0.000 1.452 157 K HN 0.552 nan 8.250 nan 0.000 0.439 158 T N -1.774 112.798 114.554 0.030 0.000 2.885 158 T HA 0.303 4.653 4.350 0.000 0.000 0.285 158 T C -0.205 174.504 174.700 0.015 0.000 1.019 158 T CA -0.726 61.386 62.100 0.020 0.000 1.010 158 T CB 1.521 70.408 68.868 0.031 0.000 1.022 158 T HN 0.523 nan 8.240 nan 0.000 0.466 159 D N 0.673 121.076 120.400 0.006 0.000 2.249 159 D HA 0.125 4.765 4.640 0.000 0.000 0.205 159 D C 0.767 177.071 176.300 0.007 0.000 0.962 159 D CA 1.051 55.054 54.000 0.005 0.000 0.860 159 D CB 0.561 41.360 40.800 -0.002 0.000 0.955 159 D HN 0.710 nan 8.370 nan 0.000 0.505 160 T N -0.375 114.184 114.554 0.009 0.000 2.868 160 T HA 0.114 4.464 4.350 0.000 0.000 0.306 160 T C -0.610 174.100 174.700 0.018 0.000 1.224 160 T CA -0.751 61.356 62.100 0.012 0.000 1.012 160 T CB 1.854 70.727 68.868 0.009 0.000 1.221 160 T HN -0.116 nan 8.240 nan 0.000 0.499 161 D N 1.803 122.213 120.400 0.017 0.000 2.340 161 D HA 0.008 4.648 4.640 0.000 0.000 0.220 161 D C -0.069 176.241 176.300 0.016 0.000 1.039 161 D CA 0.015 54.027 54.000 0.020 0.000 0.866 161 D CB 0.390 41.199 40.800 0.015 0.000 0.913 161 D HN 0.324 nan 8.370 nan 0.000 0.523 162 Q N 1.190 120.997 119.800 0.013 0.000 2.296 162 Q HA 0.271 4.611 4.340 0.000 0.000 0.257 162 Q C -0.178 175.829 176.000 0.012 0.000 0.942 162 Q CA -0.658 55.150 55.803 0.007 0.000 0.939 162 Q CB 2.375 31.115 28.738 0.004 0.000 1.198 162 Q HN 0.019 nan 8.270 nan 0.000 0.429 163 V N 2.722 122.640 119.914 0.007 0.000 2.655 163 V HA -0.074 4.046 4.120 0.000 0.000 0.300 163 V C 0.601 176.695 176.094 0.000 0.000 1.044 163 V CA -0.044 62.263 62.300 0.013 0.000 1.095 163 V CB 0.720 32.536 31.823 -0.012 0.000 0.952 163 V HN 0.625 nan 8.190 nan 0.000 0.485 164 D N 4.312 124.710 120.400 -0.002 0.000 2.338 164 D HA 0.144 4.784 4.640 0.000 0.000 0.255 164 D C 0.431 176.728 176.300 -0.005 0.000 1.237 164 D CA 0.197 54.191 54.000 -0.010 0.000 0.883 164 D CB 0.822 41.605 40.800 -0.027 0.000 1.087 164 D HN 0.468 nan 8.370 nan 0.000 0.485 165 L N 2.936 124.168 121.223 0.014 0.000 2.769 165 L HA 0.036 4.377 4.340 0.000 0.000 0.240 165 L C 2.011 178.932 176.870 0.085 0.000 1.163 165 L CA -0.101 54.768 54.840 0.049 0.000 0.962 165 L CB 0.084 42.139 42.059 -0.006 0.000 1.258 165 L HN 0.319 nan 8.230 nan 0.000 0.513 166 S N -2.225 113.511 115.700 0.059 0.000 2.489 166 S HA -0.034 4.437 4.470 0.000 0.000 0.228 166 S C 1.460 176.112 174.600 0.088 0.000 0.995 166 S CA 0.523 58.763 58.200 0.066 0.000 0.934 166 S CB 0.015 63.245 63.200 0.049 0.000 0.771 166 S HN 0.264 nan 8.310 nan 0.000 0.522 167 S N 0.452 116.207 115.700 0.092 0.000 2.575 167 S HA 0.330 4.800 4.470 0.000 0.000 0.237 167 S C -0.374 174.304 174.600 0.130 0.000 0.975 167 S CA -0.720 57.541 58.200 0.102 0.000 0.960 167 S CB -0.295 62.958 63.200 0.088 0.000 0.822 167 S HN 0.636 nan 8.310 nan 0.000 0.472 168 Y N 2.560 122.893 120.300 0.056 0.000 2.442 168 Y HA 0.200 4.750 4.550 0.000 0.000 0.330 168 Y C 0.083 176.070 175.900 0.145 0.000 1.129 168 Y CA -0.920 57.231 58.100 0.086 0.000 1.365 168 Y CB 0.165 38.661 38.460 0.059 0.000 1.233 168 Y HN 0.302 nan 8.280 nan 0.000 0.529 169 Y N 6.170 126.166 120.300 -0.507 0.000 2.650 169 Y HA 0.215 4.765 4.550 0.000 0.000 0.331 169 Y C 0.909 176.753 175.900 -0.094 0.000 1.165 169 Y CA -0.445 57.493 58.100 -0.271 0.000 1.473 169 Y CB 0.609 38.880 38.460 -0.315 0.000 1.224 169 Y HN 0.786 nan 8.280 nan 0.000 0.533 170 A N 3.616 126.329 122.820 -0.178 0.000 2.121 170 A HA -0.062 4.258 4.320 0.000 0.000 0.218 170 A C 1.668 179.000 177.584 -0.419 0.000 1.154 170 A CA 1.550 53.478 52.037 -0.182 0.000 0.679 170 A CB -0.273 18.682 19.000 -0.074 0.000 0.795 170 A HN 0.627 nan 8.150 nan 0.000 0.458 171 S N -0.321 114.732 115.700 -1.078 0.000 2.588 171 S HA 0.222 4.692 4.470 0.000 0.000 0.245 171 S C 0.506 174.672 174.600 -0.723 0.000 1.021 171 S CA -0.089 57.624 58.200 -0.812 0.000 1.006 171 S CB -0.060 62.788 63.200 -0.586 0.000 0.830 171 S HN 0.496 nan 8.310 nan 0.000 0.468 172 S N 1.834 117.181 115.700 -0.589 0.000 2.566 172 S HA 0.087 4.557 4.470 0.000 0.000 0.280 172 S C 1.431 176.009 174.600 -0.038 0.000 1.343 172 S CA -0.222 57.945 58.200 -0.054 0.000 1.036 172 S CB 0.407 63.677 63.200 0.117 0.000 0.866 172 S HN 0.197 nan 8.310 nan 0.000 0.526 173 K N 2.215 122.591 120.400 -0.040 0.000 2.281 173 K HA -0.071 4.249 4.320 0.000 0.000 0.203 173 K C -0.358 175.900 176.600 -0.569 0.000 1.046 173 K CA 1.318 57.410 56.287 -0.325 0.000 0.938 173 K CB -0.335 31.895 32.500 -0.450 0.000 0.737 173 K HN 0.659 nan 8.250 nan 0.000 0.458 174 Y N 1.132 121.542 120.300 0.182 0.000 2.350 174 Y HA 0.178 4.728 4.550 0.000 0.000 0.338 174 Y C 0.193 176.252 175.900 0.265 0.000 0.961 174 Y CA -1.542 56.705 58.100 0.245 0.000 1.100 174 Y CB 1.278 39.932 38.460 0.323 0.000 1.179 174 Y HN -0.005 nan 8.280 nan 0.000 0.454 175 E N 2.923 123.294 120.200 0.286 0.000 2.313 175 E HA 0.448 4.798 4.350 0.000 0.000 0.272 175 E C -0.948 175.717 176.600 0.108 0.000 1.038 175 E CA -0.711 55.790 56.400 0.169 0.000 0.863 175 E CB 1.207 30.960 29.700 0.088 0.000 1.060 175 E HN 0.381 nan 8.360 nan 0.000 0.402 176 I N 4.344 124.841 120.570 -0.123 0.000 2.325 176 I HA 0.043 4.213 4.170 0.000 0.000 0.291 176 I C 0.945 177.020 176.117 -0.071 0.000 1.019 176 I CA -0.332 60.874 61.300 -0.157 0.000 1.302 176 I CB 0.840 38.569 38.000 -0.453 0.000 1.401 176 I HN 0.816 nan 8.210 nan 0.000 0.485 177 L N 4.489 125.712 121.223 -0.001 0.000 2.253 177 L HA 0.072 4.412 4.340 0.000 0.000 0.205 177 L C 0.637 177.498 176.870 -0.015 0.000 1.078 177 L CA 0.568 55.405 54.840 -0.004 0.000 0.805 177 L CB -0.112 41.952 42.059 0.009 0.000 0.963 177 L HN 0.778 nan 8.230 nan 0.000 0.459 178 S N -1.222 114.472 115.700 -0.009 0.000 2.567 178 S HA 0.789 5.259 4.470 0.000 0.000 0.270 178 S C -1.052 173.535 174.600 -0.021 0.000 1.152 178 S CA -0.445 57.744 58.200 -0.018 0.000 0.835 178 S CB 2.401 65.598 63.200 -0.006 0.000 1.115 178 S HN 0.085 nan 8.310 nan 0.000 0.459 179 A N 1.273 124.073 122.820 -0.033 0.000 2.485 179 A HA 0.819 5.139 4.320 0.000 0.000 0.285 179 A C -0.350 177.213 177.584 -0.035 0.000 1.045 179 A CA -0.243 51.768 52.037 -0.044 0.000 0.792 179 A CB 0.919 19.876 19.000 -0.071 0.000 1.307 179 A HN 1.789 nan 8.150 nan 0.000 0.406 180 T N -0.282 114.251 114.554 -0.035 0.000 2.906 180 T HA 0.791 5.142 4.350 0.000 0.000 0.295 180 T C -0.835 173.848 174.700 -0.028 0.000 1.075 180 T CA -0.686 61.402 62.100 -0.020 0.000 1.005 180 T CB 1.762 70.624 68.868 -0.010 0.000 1.136 180 T HN 1.041 nan 8.240 nan 0.000 0.498 181 Q N 0.490 120.293 119.800 0.006 0.000 2.294 181 Q HA 0.598 4.938 4.340 0.000 0.000 0.264 181 Q C -1.593 174.433 176.000 0.043 0.000 0.992 181 Q CA -0.889 54.934 55.803 0.034 0.000 0.747 181 Q CB 1.704 30.520 28.738 0.129 0.000 1.262 181 Q HN 0.630 nan 8.270 nan 0.000 0.452 182 T N 2.036 116.610 114.554 0.034 0.000 2.881 182 T HA 0.352 4.702 4.350 0.000 0.000 0.291 182 T C -0.562 174.160 174.700 0.038 0.000 0.990 182 T CA -0.720 61.398 62.100 0.030 0.000 0.976 182 T CB 1.502 70.380 68.868 0.016 0.000 0.970 182 T HN 0.581 nan 8.240 nan 0.000 0.438 183 R N 3.057 123.582 120.500 0.042 0.000 2.522 183 R HA 0.147 4.487 4.340 0.000 0.000 0.284 183 R C -0.547 175.772 176.300 0.031 0.000 1.032 183 R CA 0.322 56.447 56.100 0.042 0.000 1.049 183 R CB 0.334 30.658 30.300 0.040 0.000 0.956 183 R HN 0.499 nan 8.270 nan 0.000 0.422 184 Q N 2.776 122.593 119.800 0.029 0.000 2.421 184 Q HA 0.360 4.701 4.340 0.000 0.000 0.280 184 Q C -1.305 174.707 176.000 0.020 0.000 1.085 184 Q CA -0.910 54.907 55.803 0.022 0.000 0.807 184 Q CB 2.614 31.363 28.738 0.017 0.000 1.405 184 Q HN 0.410 nan 8.270 nan 0.000 0.419 185 V N 1.877 121.796 119.914 0.009 0.000 2.384 185 V HA 0.367 4.487 4.120 0.000 0.000 0.287 185 V C -0.506 175.560 176.094 -0.047 0.000 1.020 185 V CA -0.516 61.768 62.300 -0.028 0.000 0.850 185 V CB 1.653 33.457 31.823 -0.032 0.000 0.987 185 V HN 0.631 nan 8.190 nan 0.000 0.436 186 Q N 3.142 122.884 119.800 -0.098 0.000 2.337 186 Q HA 0.511 4.851 4.340 0.000 0.000 0.266 186 Q C -1.026 174.768 176.000 -0.343 0.000 1.023 186 Q CA -0.620 55.076 55.803 -0.178 0.000 0.829 186 Q CB 1.976 30.582 28.738 -0.220 0.000 1.306 186 Q HN 0.747 nan 8.270 nan 0.000 0.449 187 H N 2.002 120.931 119.070 -0.235 0.000 2.457 187 H HA 0.292 4.848 4.556 0.000 0.000 0.335 187 H C -1.097 174.043 175.328 -0.313 0.000 1.115 187 H CA -0.277 55.681 56.048 -0.151 0.000 1.219 187 H CB 0.971 30.691 29.762 -0.070 0.000 1.471 187 H HN 0.586 nan 8.280 nan 0.000 0.491 188 Y N 0.107 120.463 120.300 0.095 0.000 2.468 188 Y HA 0.012 4.562 4.550 0.000 0.000 0.342 188 Y C 1.704 177.619 175.900 0.025 0.000 1.021 188 Y CA -0.646 57.459 58.100 0.010 0.000 1.079 188 Y CB 1.790 40.187 38.460 -0.105 0.000 1.226 188 Y HN 0.645 nan 8.280 nan 0.000 0.460 189 S N -0.621 115.171 115.700 0.152 0.000 2.383 189 S HA -0.251 4.219 4.470 0.000 0.000 0.229 189 S C 1.959 176.604 174.600 0.074 0.000 1.030 189 S CA 1.323 59.577 58.200 0.089 0.000 1.002 189 S CB -1.209 62.024 63.200 0.054 0.000 0.829 189 S HN 0.938 nan 8.310 nan 0.000 0.467 190 C N 0.475 119.810 119.300 0.059 0.000 2.411 190 C HA 0.206 4.666 4.460 0.000 0.000 0.279 190 C C 1.518 176.525 174.990 0.029 0.000 1.288 190 C CA -0.533 58.488 59.018 0.004 0.000 1.764 190 C CB -2.093 25.595 27.740 -0.087 0.000 1.974 190 C HN 0.711 nan 8.230 nan 0.000 0.498 191 C N 2.316 121.669 119.300 0.087 0.000 2.441 191 C HA 0.628 5.088 4.460 0.000 0.000 0.318 191 C C -1.187 173.895 174.990 0.154 0.000 1.222 191 C CA -1.315 57.777 59.018 0.123 0.000 1.474 191 C CB 1.264 29.121 27.740 0.196 0.000 2.125 191 C HN 0.499 nan 8.230 nan 0.000 0.479 192 P HA 0.031 nan 4.420 nan 0.000 0.229 192 P C -0.051 177.333 177.300 0.140 0.000 1.160 192 P CA 1.065 64.245 63.100 0.132 0.000 0.777 192 P CB 0.316 32.083 31.700 0.112 0.000 0.814 193 E N 1.861 122.118 120.200 0.096 0.000 2.204 193 E HA 0.328 4.678 4.350 0.000 0.000 0.276 193 E C -2.373 174.129 176.600 -0.163 0.000 0.974 193 E CA -2.562 53.792 56.400 -0.078 0.000 0.815 193 E CB 1.215 30.838 29.700 -0.128 0.000 1.119 193 E HN 0.191 nan 8.360 nan 0.000 0.393 194 P HA 0.117 nan 4.420 nan 0.000 0.277 194 P C -1.249 175.849 177.300 -0.336 0.000 1.240 194 P CA -0.132 62.710 63.100 -0.430 0.000 0.798 194 P CB 0.567 31.822 31.700 -0.742 0.000 0.979 195 Y N 0.684 120.917 120.300 -0.110 0.000 2.446 195 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 195 Y C 0.706 176.629 175.900 0.038 0.000 1.055 195 Y CA -0.845 57.276 58.100 0.036 0.000 1.101 195 Y CB 1.291 39.884 38.460 0.222 0.000 1.221 195 Y HN 0.130 nan 8.280 nan 0.000 0.460 196 I N 2.745 123.422 120.570 0.179 0.000 2.437 196 I HA 0.321 4.491 4.170 0.000 0.000 0.298 196 I C -0.553 175.654 176.117 0.151 0.000 0.984 196 I CA -0.881 60.486 61.300 0.111 0.000 1.214 196 I CB 1.171 39.206 38.000 0.059 0.000 1.365 196 I HN 0.733 nan 8.210 nan 0.000 0.469 197 D N 3.723 124.172 120.400 0.082 0.000 2.552 197 D HA 0.567 5.207 4.640 0.000 0.000 0.239 197 D C -1.266 175.059 176.300 0.042 0.000 1.139 197 D CA -0.623 53.383 54.000 0.011 0.000 0.914 197 D CB 2.002 42.714 40.800 -0.148 0.000 1.461 197 D HN 0.118 nan 8.370 nan 0.000 0.462 198 V N 1.337 121.301 119.914 0.084 0.000 2.347 198 V HA 0.409 4.529 4.120 0.000 0.000 0.280 198 V C -0.446 175.705 176.094 0.095 0.000 1.021 198 V CA -0.825 61.549 62.300 0.124 0.000 0.847 198 V CB 0.935 32.891 31.823 0.222 0.000 0.990 198 V HN 0.606 nan 8.190 nan 0.000 0.444 199 N N 4.168 122.883 118.700 0.025 0.000 2.420 199 N HA 0.324 5.064 4.740 0.000 0.000 0.249 199 N C -0.855 174.616 175.510 -0.065 0.000 1.033 199 N CA -0.415 52.616 53.050 -0.030 0.000 0.944 199 N CB 1.228 39.701 38.487 -0.025 0.000 1.113 199 N HN 0.587 nan 8.380 nan 0.000 0.502 200 L N 5.326 126.460 121.223 -0.147 0.000 2.261 200 L HA 0.455 4.795 4.340 0.000 0.000 0.289 200 L C -1.168 175.603 176.870 -0.164 0.000 1.059 200 L CA -0.383 54.314 54.840 -0.239 0.000 0.816 200 L CB 0.692 42.460 42.059 -0.484 0.000 1.191 200 L HN 0.257 nan 8.230 nan 0.000 0.431 201 V N 6.299 126.155 119.914 -0.096 0.000 2.384 201 V HA 0.513 4.633 4.120 0.000 0.000 0.287 201 V C -0.263 175.819 176.094 -0.020 0.000 1.020 201 V CA -0.615 61.663 62.300 -0.036 0.000 0.850 201 V CB 1.670 33.486 31.823 -0.010 0.000 0.987 201 V HN 0.520 nan 8.190 nan 0.000 0.436 202 V N 4.967 124.900 119.914 0.031 0.000 2.495 202 V HA 0.514 4.634 4.120 0.000 0.000 0.298 202 V C -0.107 176.113 176.094 0.210 0.000 1.031 202 V CA -0.904 61.440 62.300 0.074 0.000 0.871 202 V CB 1.906 33.740 31.823 0.018 0.000 0.988 202 V HN 0.835 nan 8.190 nan 0.000 0.432 203 K N 5.269 125.773 120.400 0.174 0.000 2.274 203 K HA 0.720 5.041 4.320 0.000 0.000 0.262 203 K C -1.419 175.329 176.600 0.246 0.000 0.961 203 K CA -0.409 55.981 56.287 0.172 0.000 0.833 203 K CB 1.404 33.935 32.500 0.052 0.000 1.102 203 K HN 0.656 nan 8.250 nan 0.000 0.436 204 F N 1.332 121.280 119.950 -0.003 0.000 2.662 204 F HA 0.642 5.169 4.527 0.000 0.000 0.312 204 F C -1.245 174.597 175.800 0.069 0.000 1.113 204 F CA -1.217 56.799 58.000 0.026 0.000 0.951 204 F CB 1.247 40.266 39.000 0.032 0.000 1.344 204 F HN 0.540 nan 8.300 nan 0.000 0.462 205 R N 0.234 120.830 120.500 0.161 0.000 2.734 205 R HA 0.436 4.776 4.340 0.000 0.000 0.271 205 R C -1.741 174.716 176.300 0.260 0.000 1.021 205 R CA -1.004 55.153 56.100 0.095 0.000 0.893 205 R CB 1.735 32.039 30.300 0.007 0.000 1.244 205 R HN 0.797 nan 8.270 nan 0.000 0.464 206 E N 1.960 122.268 120.200 0.180 0.000 2.465 206 E HA -0.014 4.336 4.350 0.000 0.000 0.260 206 E C -0.327 176.271 176.600 -0.004 0.000 0.980 206 E CA 0.047 56.464 56.400 0.028 0.000 0.927 206 E CB 0.763 30.458 29.700 -0.008 0.000 0.934 206 E HN 0.242 nan 8.360 nan 0.000 0.459 207 R N 2.853 123.320 120.500 -0.054 0.000 2.583 207 R HA -0.018 4.322 4.340 0.000 0.000 0.274 207 R C -0.012 176.268 176.300 -0.033 0.000 0.998 207 R CA 0.702 56.784 56.100 -0.031 0.000 1.081 207 R CB 0.433 30.700 30.300 -0.055 0.000 0.940 207 R HN 0.436 nan 8.270 nan 0.000 0.413 208 R N 0.000 120.489 120.500 -0.018 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535