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 2pwo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IEPXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.240 177.300 -0.099 0.000 1.155 1 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 1 P CB 0.000 31.630 31.700 -0.116 0.000 0.726 2 I N 0.311 120.847 120.570 -0.056 0.000 2.465 2 I HA 0.642 4.815 4.170 0.006 0.000 0.291 2 I C -0.399 175.692 176.117 -0.044 0.000 1.014 2 I CA -1.079 60.204 61.300 -0.028 0.000 1.093 2 I CB 2.281 40.284 38.000 0.005 0.000 1.267 2 I HN 0.110 nan 8.210 nan 0.000 0.431 3 V N 5.614 125.504 119.914 -0.041 0.000 3.078 3 V HA 0.377 4.501 4.120 0.006 0.000 0.311 3 V C -0.918 175.162 176.094 -0.024 0.000 1.138 3 V CA -0.405 61.872 62.300 -0.038 0.000 1.007 3 V CB 2.522 34.314 31.823 -0.051 0.000 1.045 3 V HN 0.828 nan 8.190 nan 0.000 0.432 4 Q N 3.355 123.143 119.800 -0.021 0.000 2.274 4 Q HA 0.333 4.676 4.340 0.006 0.000 0.256 4 Q C -0.197 175.794 176.000 -0.016 0.000 0.927 4 Q CA -0.561 55.233 55.803 -0.016 0.000 0.939 4 Q CB 1.064 29.794 28.738 -0.014 0.000 1.201 4 Q HN 0.920 nan 8.270 nan 0.000 0.426 5 N N 2.863 121.555 118.700 -0.013 0.000 2.366 5 N HA 0.032 4.776 4.740 0.006 0.000 0.277 5 N C 0.631 176.134 175.510 -0.011 0.000 1.275 5 N CA -0.175 52.868 53.050 -0.012 0.000 0.964 5 N CB 0.306 38.788 38.487 -0.009 0.000 1.167 5 N HN 0.680 nan 8.380 nan 0.000 0.568 6 L N -1.442 119.775 121.223 -0.010 0.000 2.275 6 L HA -0.088 4.256 4.340 0.006 0.000 0.215 6 L C 1.546 178.411 176.870 -0.008 0.000 1.119 6 L CA 1.075 55.910 54.840 -0.009 0.000 0.790 6 L CB -0.423 41.631 42.059 -0.008 0.000 0.919 6 L HN 0.503 nan 8.230 nan 0.000 0.443 7 Q N -0.189 119.606 119.800 -0.008 0.000 2.451 7 Q HA 0.120 4.464 4.340 0.006 0.000 0.206 7 Q C 1.573 177.568 176.000 -0.009 0.000 0.947 7 Q CA 0.819 56.618 55.803 -0.008 0.000 0.937 7 Q CB 0.302 29.035 28.738 -0.008 0.000 1.025 7 Q HN 0.450 nan 8.270 nan 0.000 0.511 8 G N -0.855 107.940 108.800 -0.009 0.000 2.157 8 G HA2 -0.217 3.747 3.960 0.006 0.000 0.239 8 G HA3 -0.217 3.747 3.960 0.006 0.000 0.239 8 G C -0.064 174.830 174.900 -0.010 0.000 0.982 8 G CA -0.215 44.879 45.100 -0.010 0.000 0.650 8 G HN 0.201 nan 8.290 nan 0.000 0.527 9 Q N -0.040 119.754 119.800 -0.010 0.000 2.205 9 Q HA 0.653 4.996 4.340 0.006 0.000 0.249 9 Q C 0.367 176.362 176.000 -0.009 0.000 0.948 9 Q CA -0.573 55.224 55.803 -0.010 0.000 0.895 9 Q CB 1.075 29.806 28.738 -0.011 0.000 1.249 9 Q HN 0.256 nan 8.270 nan 0.000 0.458 10 M N 2.135 121.731 119.600 -0.008 0.000 2.146 10 M HA 0.344 4.827 4.480 0.006 0.000 0.357 10 M C 0.003 176.304 176.300 0.001 0.000 1.261 10 M CA -0.522 54.776 55.300 -0.004 0.000 1.106 10 M CB 0.229 32.827 32.600 -0.002 0.000 1.612 10 M HN 0.496 nan 8.290 nan 0.000 0.470 11 V N 0.253 120.172 119.914 0.008 0.000 3.160 11 V HA 0.604 4.728 4.120 0.006 0.000 0.310 11 V C -0.697 175.430 176.094 0.055 0.000 1.181 11 V CA -1.077 61.240 62.300 0.028 0.000 1.047 11 V CB 1.864 33.698 31.823 0.019 0.000 1.068 11 V HN 0.879 nan 8.190 nan 0.000 0.441 12 H N 1.321 120.377 119.070 -0.023 0.000 2.732 12 H HA 0.496 5.055 4.556 0.005 0.000 0.351 12 H C -0.186 175.131 175.328 -0.018 0.000 1.090 12 H CA 0.758 56.794 56.048 -0.021 0.000 1.431 12 H CB 1.025 30.775 29.762 -0.020 0.000 1.447 12 H HN 0.912 nan 8.280 nan 0.000 0.582 13 Q N 3.641 123.095 119.800 -0.577 0.000 2.331 13 Q HA 0.540 4.883 4.340 0.006 0.000 0.267 13 Q C -1.000 174.566 176.000 -0.724 0.000 1.006 13 Q CA -1.220 54.316 55.803 -0.445 0.000 0.818 13 Q CB 1.262 29.853 28.738 -0.245 0.000 1.276 13 Q HN 0.906 nan 8.270 nan 0.000 0.450 14 A N 4.441 127.028 122.820 -0.389 0.000 2.520 14 A HA 0.164 4.488 4.320 0.006 0.000 0.235 14 A C 0.147 177.655 177.584 -0.127 0.000 1.065 14 A CA -0.147 51.790 52.037 -0.166 0.000 0.764 14 A CB -0.010 18.980 19.000 -0.017 0.000 1.002 14 A HN 0.850 nan 8.150 nan 0.000 0.502 15 I N 2.299 122.843 120.570 -0.043 0.000 2.752 15 I HA -0.018 4.156 4.170 0.006 0.000 0.289 15 I C 1.306 177.413 176.117 -0.017 0.000 1.197 15 I CA 0.306 61.587 61.300 -0.031 0.000 1.432 15 I CB 0.209 38.211 38.000 0.002 0.000 1.359 15 I HN 0.792 nan 8.210 nan 0.000 0.571 16 S N 6.522 122.207 115.700 -0.025 0.000 2.593 16 S HA 0.236 4.710 4.470 0.006 0.000 0.269 16 S C -1.726 172.880 174.600 0.009 0.000 1.334 16 S CA -1.115 57.077 58.200 -0.013 0.000 1.015 16 S CB 1.120 64.307 63.200 -0.021 0.000 0.912 16 S HN 0.399 nan 8.310 nan 0.000 0.541 17 P HA -0.130 nan 4.420 nan 0.000 0.216 17 P C 1.469 178.784 177.300 0.026 0.000 1.153 17 P CA 1.394 64.507 63.100 0.022 0.000 0.858 17 P CB 0.021 31.730 31.700 0.015 0.000 0.789 18 R N -1.168 119.341 120.500 0.016 0.000 2.083 18 R HA -0.093 4.251 4.340 0.006 0.000 0.237 18 R C 2.229 178.548 176.300 0.031 0.000 1.137 18 R CA 1.955 58.066 56.100 0.018 0.000 0.951 18 R CB -1.495 28.809 30.300 0.007 0.000 0.851 18 R HN 0.224 nan 8.270 nan 0.000 0.434 19 T N 1.347 115.917 114.554 0.027 0.000 2.770 19 T HA -0.073 4.281 4.350 0.006 0.000 0.263 19 T C 1.712 176.469 174.700 0.095 0.000 1.039 19 T CA 0.779 62.902 62.100 0.038 0.000 1.142 19 T CB -0.147 68.719 68.868 -0.002 0.000 0.868 19 T HN 0.001 nan 8.240 nan 0.000 0.435 20 L N 1.978 123.256 121.223 0.093 0.000 2.056 20 L HA -0.014 4.330 4.340 0.006 0.000 0.207 20 L C 2.087 179.046 176.870 0.148 0.000 1.078 20 L CA 1.509 56.440 54.840 0.152 0.000 0.749 20 L CB -0.888 41.239 42.059 0.115 0.000 0.901 20 L HN 0.139 nan 8.230 nan 0.000 0.433 21 N N -0.035 118.718 118.700 0.087 0.000 2.061 21 N HA -0.188 4.556 4.740 0.006 0.000 0.193 21 N C 1.831 177.379 175.510 0.062 0.000 1.030 21 N CA 1.718 54.803 53.050 0.058 0.000 0.856 21 N CB -0.574 37.934 38.487 0.035 0.000 1.023 21 N HN 0.444 nan 8.380 nan 0.000 0.424 22 A N 0.831 123.701 122.820 0.083 0.000 1.902 22 A HA -0.160 4.164 4.320 0.006 0.000 0.217 22 A C 2.104 179.774 177.584 0.143 0.000 1.181 22 A CA 1.164 53.254 52.037 0.088 0.000 0.623 22 A CB -1.105 17.947 19.000 0.086 0.000 0.818 22 A HN 0.638 nan 8.150 nan 0.000 0.443 23 W N 0.676 121.975 121.300 -0.001 0.000 2.358 23 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 23 W C 1.622 178.142 176.519 0.003 0.000 1.208 23 W CA 1.813 59.165 57.345 0.011 0.000 1.274 23 W CB -0.103 29.375 29.460 0.030 0.000 1.138 23 W HN 0.188 nan 8.180 nan 0.000 0.515 24 V N 1.902 121.748 119.914 -0.113 0.000 2.332 24 V HA -0.332 3.792 4.120 0.006 0.000 0.248 24 V C 2.380 178.330 176.094 -0.240 0.000 1.055 24 V CA 2.344 64.499 62.300 -0.242 0.000 1.038 24 V CB -0.842 30.931 31.823 -0.083 0.000 0.651 24 V HN 0.140 nan 8.190 nan 0.000 0.450 25 K N -0.464 119.856 120.400 -0.132 0.000 2.097 25 K HA -0.112 4.212 4.320 0.006 0.000 0.205 25 K C 2.065 178.569 176.600 -0.160 0.000 1.050 25 K CA 1.268 57.487 56.287 -0.113 0.000 0.938 25 K CB -0.363 32.106 32.500 -0.051 0.000 0.718 25 K HN 0.332 nan 8.250 nan 0.000 0.442 26 V N 1.083 120.890 119.914 -0.178 0.000 2.343 26 V HA -0.213 3.911 4.120 0.006 0.000 0.247 26 V C 2.261 178.114 176.094 -0.401 0.000 1.051 26 V CA 1.423 63.601 62.300 -0.204 0.000 1.036 26 V CB -0.242 31.543 31.823 -0.064 0.000 0.654 26 V HN 0.080 nan 8.190 nan 0.000 0.451 27 V N -0.264 119.259 119.914 -0.652 0.000 2.295 27 V HA -0.214 3.910 4.120 0.006 0.000 0.246 27 V C 2.586 178.415 176.094 -0.440 0.000 1.049 27 V CA 1.850 63.711 62.300 -0.731 0.000 1.024 27 V CB -0.638 30.680 31.823 -0.842 0.000 0.648 27 V HN 0.560 nan 8.190 nan 0.000 0.447 28 E N -0.092 119.926 120.200 -0.303 0.000 2.085 28 E HA -0.270 4.084 4.350 0.006 0.000 0.194 28 E C 2.199 178.708 176.600 -0.151 0.000 0.994 28 E CA 1.656 57.949 56.400 -0.178 0.000 0.801 28 E CB -0.089 29.532 29.700 -0.132 0.000 0.743 28 E HN 0.757 nan 8.360 nan 0.000 0.453 29 E N 0.184 120.285 120.200 -0.165 0.000 2.276 29 E HA -0.040 4.314 4.350 0.006 0.000 0.193 29 E C 1.285 177.799 176.600 -0.143 0.000 0.983 29 E CA 0.470 56.797 56.400 -0.122 0.000 0.861 29 E CB 0.351 29.997 29.700 -0.091 0.000 0.817 29 E HN 0.030 nan 8.360 nan 0.000 0.485 30 K N -0.428 119.837 120.400 -0.224 0.000 2.464 30 K HA 0.298 4.622 4.320 0.006 0.000 0.206 30 K C 0.014 176.361 176.600 -0.422 0.000 1.186 30 K CA 0.128 56.274 56.287 -0.234 0.000 0.990 30 K CB 1.397 33.795 32.500 -0.169 0.000 1.003 30 K HN -0.050 nan 8.250 nan 0.000 0.562 31 A N 1.284 123.684 122.820 -0.700 0.000 2.524 31 A HA 0.231 4.554 4.320 0.006 0.000 0.250 31 A C -0.529 176.239 177.584 -1.360 0.000 1.078 31 A CA 0.469 51.629 52.037 -1.463 0.000 0.761 31 A CB -0.368 17.378 19.000 -2.091 0.000 1.012 31 A HN 0.222 nan 8.150 nan 0.000 0.500 32 F N 2.338 121.504 119.950 -1.305 0.000 2.679 32 F HA 0.191 4.721 4.527 0.006 0.000 0.354 32 F C 1.205 176.766 175.800 -0.399 0.000 1.423 32 F CA -0.087 57.439 58.000 -0.789 0.000 1.141 32 F CB 0.482 39.038 39.000 -0.741 0.000 1.168 32 F HN 0.608 nan 8.300 nan 0.000 0.530 33 S N 0.447 116.054 115.700 -0.154 0.000 2.584 33 S HA 0.166 4.640 4.470 0.006 0.000 0.270 33 S C -1.334 173.284 174.600 0.030 0.000 1.346 33 S CA -0.953 57.249 58.200 0.003 0.000 1.018 33 S CB 0.921 64.112 63.200 -0.016 0.000 0.899 33 S HN 0.152 nan 8.310 nan 0.000 0.542 34 P HA -0.142 nan 4.420 nan 0.000 0.217 34 P C 0.946 178.277 177.300 0.052 0.000 1.148 34 P CA 1.359 64.493 63.100 0.057 0.000 0.828 34 P CB -0.057 31.674 31.700 0.052 0.000 0.783 35 E N -0.442 119.778 120.200 0.034 0.000 2.209 35 E HA -0.113 4.241 4.350 0.006 0.000 0.196 35 E C 1.986 178.614 176.600 0.048 0.000 0.993 35 E CA 0.485 56.903 56.400 0.031 0.000 0.819 35 E CB -1.204 28.500 29.700 0.006 0.000 0.745 35 E HN 0.035 nan 8.360 nan 0.000 0.477 36 V N 0.258 120.197 119.914 0.042 0.000 2.626 36 V HA -0.200 3.923 4.120 0.006 0.000 0.252 36 V C 1.705 177.924 176.094 0.208 0.000 1.067 36 V CA 1.233 63.585 62.300 0.086 0.000 1.081 36 V CB -0.167 31.665 31.823 0.014 0.000 0.686 36 V HN 0.279 nan 8.190 nan 0.000 0.468 37 I N 0.641 121.313 120.570 0.170 0.000 2.193 37 I HA -0.075 4.098 4.170 0.006 0.000 0.240 37 I C -0.145 176.099 176.117 0.212 0.000 1.084 37 I CA 1.319 62.742 61.300 0.206 0.000 1.365 37 I CB -1.530 36.552 38.000 0.135 0.000 1.064 37 I HN 0.346 nan 8.210 nan 0.000 0.410 38 P HA -0.150 nan 4.420 nan 0.000 0.219 38 P C 1.731 179.091 177.300 0.100 0.000 1.146 38 P CA 1.458 64.616 63.100 0.097 0.000 0.808 38 P CB -0.091 31.648 31.700 0.065 0.000 0.779 39 M N -1.991 117.699 119.600 0.149 0.000 2.156 39 M HA -0.046 4.437 4.480 0.006 0.000 0.264 39 M C 2.094 178.516 176.300 0.203 0.000 1.067 39 M CA 1.321 56.721 55.300 0.166 0.000 1.131 39 M CB -1.823 30.895 32.600 0.197 0.000 1.368 39 M HN -0.070 nan 8.290 nan 0.000 0.416 40 F N 0.926 120.975 119.950 0.165 0.000 2.095 40 F HA -0.225 4.306 4.527 0.005 0.000 0.298 40 F C 2.763 178.497 175.800 -0.109 0.000 1.104 40 F CA 1.984 59.979 58.000 -0.009 0.000 1.232 40 F CB -0.561 38.461 39.000 0.037 0.000 0.987 40 F HN 0.157 nan 8.300 nan 0.000 0.475 41 S N -0.102 115.515 115.700 -0.138 0.000 2.370 41 S HA -0.179 4.294 4.470 0.006 0.000 0.226 41 S C 2.230 176.664 174.600 -0.277 0.000 1.033 41 S CA 1.331 59.382 58.200 -0.248 0.000 1.011 41 S CB -0.808 62.376 63.200 -0.026 0.000 0.852 41 S HN 0.560 nan 8.310 nan 0.000 0.457 42 A N 1.032 123.753 122.820 -0.166 0.000 1.874 42 A HA 0.208 4.532 4.320 0.006 0.000 0.214 42 A C 2.130 179.604 177.584 -0.184 0.000 1.189 42 A CA 1.022 52.979 52.037 -0.134 0.000 0.615 42 A CB -0.711 18.255 19.000 -0.057 0.000 0.830 42 A HN 0.544 nan 8.150 nan 0.000 0.443 43 L N 0.800 121.903 121.223 -0.200 0.000 2.275 43 L HA -0.107 4.236 4.340 0.006 0.000 0.215 43 L C 2.350 179.013 176.870 -0.345 0.000 1.119 43 L CA 1.302 56.020 54.840 -0.203 0.000 0.790 43 L CB -0.230 41.772 42.059 -0.095 0.000 0.919 43 L HN 0.560 nan 8.230 nan 0.000 0.443 44 S N -1.634 113.735 115.700 -0.551 0.000 2.605 44 S HA -0.015 4.459 4.470 0.006 0.000 0.217 44 S C 0.631 175.007 174.600 -0.373 0.000 0.958 44 S CA -0.488 57.359 58.200 -0.588 0.000 0.919 44 S CB -0.349 62.225 63.200 -1.043 0.000 0.780 44 S HN 0.386 nan 8.310 nan 0.000 0.507 45 E N 1.292 121.326 120.200 -0.277 0.000 2.465 45 E HA 0.326 4.680 4.350 0.006 0.000 0.260 45 E C 1.236 177.748 176.600 -0.147 0.000 0.980 45 E CA 0.838 57.126 56.400 -0.187 0.000 0.927 45 E CB -0.381 29.236 29.700 -0.139 0.000 0.934 45 E HN 0.502 nan 8.360 nan 0.000 0.459 46 G N 2.620 111.349 108.800 -0.120 0.000 2.168 46 G HA2 -0.345 3.619 3.960 0.006 0.000 0.263 46 G HA3 -0.345 3.619 3.960 0.006 0.000 0.263 46 G C 0.308 175.161 174.900 -0.078 0.000 0.977 46 G CA 0.152 45.201 45.100 -0.085 0.000 0.659 46 G HN 0.888 nan 8.290 nan 0.000 0.533 47 A N 0.661 123.415 122.820 -0.111 0.000 2.477 47 A HA 0.639 4.962 4.320 0.006 0.000 0.246 47 A C 1.129 178.697 177.584 -0.027 0.000 1.078 47 A CA 1.130 53.118 52.037 -0.082 0.000 0.770 47 A CB 0.142 19.053 19.000 -0.148 0.000 1.011 47 A HN 1.750 nan 8.150 nan 0.000 0.494 48 T N 0.719 115.294 114.554 0.035 0.000 2.828 48 T HA 0.365 4.718 4.350 0.006 0.000 0.290 48 T C -1.896 172.846 174.700 0.069 0.000 1.019 48 T CA -1.204 60.929 62.100 0.055 0.000 1.031 48 T CB 0.470 69.386 68.868 0.080 0.000 1.001 48 T HN 0.332 nan 8.240 nan 0.000 0.531 49 P HA -0.159 nan 4.420 nan 0.000 0.216 49 P C 1.763 179.164 177.300 0.168 0.000 1.150 49 P CA 1.152 64.376 63.100 0.206 0.000 0.843 49 P CB 0.016 31.757 31.700 0.069 0.000 0.787 50 Q N -0.227 119.618 119.800 0.074 0.000 2.084 50 Q HA -0.207 4.136 4.340 0.006 0.000 0.202 50 Q C 1.495 177.533 176.000 0.064 0.000 0.978 50 Q CA 1.711 57.539 55.803 0.043 0.000 0.844 50 Q CB -0.459 28.247 28.738 -0.053 0.000 0.898 50 Q HN 0.204 nan 8.270 nan 0.000 0.426 51 D N 0.534 120.978 120.400 0.073 0.000 2.117 51 D HA -0.161 4.483 4.640 0.006 0.000 0.197 51 D C 2.068 178.375 176.300 0.012 0.000 0.987 51 D CA 0.981 55.018 54.000 0.062 0.000 0.829 51 D CB -0.189 40.645 40.800 0.057 0.000 0.961 51 D HN 0.330 nan 8.370 nan 0.000 0.460 52 L N 0.678 121.909 121.223 0.013 0.000 2.046 52 L HA -0.173 4.171 4.340 0.006 0.000 0.208 52 L C 2.012 178.895 176.870 0.022 0.000 1.077 52 L CA 1.128 55.944 54.840 -0.041 0.000 0.747 52 L CB -0.498 41.474 42.059 -0.145 0.000 0.896 52 L HN 0.011 nan 8.230 nan 0.000 0.432 53 N N -1.139 117.637 118.700 0.125 0.000 2.223 53 N HA -0.156 4.588 4.740 0.006 0.000 0.185 53 N C 1.641 177.217 175.510 0.109 0.000 1.016 53 N CA 1.520 54.655 53.050 0.142 0.000 0.863 53 N CB -0.044 38.544 38.487 0.168 0.000 0.983 53 N HN 0.255 nan 8.380 nan 0.000 0.429 54 T N 1.012 115.618 114.554 0.088 0.000 2.746 54 T HA -0.100 4.254 4.350 0.006 0.000 0.267 54 T C 1.906 176.681 174.700 0.125 0.000 1.039 54 T CA 1.040 63.197 62.100 0.095 0.000 1.142 54 T CB -0.132 68.784 68.868 0.079 0.000 0.866 54 T HN 0.221 nan 8.240 nan 0.000 0.444 55 M N 0.471 120.111 119.600 0.067 0.000 2.117 55 M HA -0.015 4.468 4.480 0.006 0.000 0.262 55 M C 2.199 178.702 176.300 0.338 0.000 1.065 55 M CA 1.564 56.903 55.300 0.064 0.000 1.114 55 M CB -0.593 31.791 32.600 -0.360 0.000 1.361 55 M HN 0.194 nan 8.290 nan 0.000 0.408 56 L N -0.221 121.125 121.223 0.205 0.000 2.093 56 L HA -0.186 4.158 4.340 0.006 0.000 0.208 56 L C 1.878 178.893 176.870 0.243 0.000 1.085 56 L CA 0.834 55.817 54.840 0.238 0.000 0.755 56 L CB -0.755 41.377 42.059 0.121 0.000 0.904 56 L HN 0.384 nan 8.230 nan 0.000 0.435 57 N N -0.795 118.022 118.700 0.195 0.000 2.521 57 N HA -0.063 4.680 4.740 0.006 0.000 0.188 57 N C 1.471 177.082 175.510 0.168 0.000 1.146 57 N CA 0.794 53.941 53.050 0.161 0.000 0.893 57 N CB 0.202 38.763 38.487 0.123 0.000 0.975 57 N HN 0.278 nan 8.380 nan 0.000 0.451 58 T N 0.315 115.008 114.554 0.231 0.000 3.067 58 T HA 0.057 4.411 4.350 0.006 0.000 0.261 58 T C 0.945 175.731 174.700 0.143 0.000 1.110 58 T CA 0.157 62.380 62.100 0.204 0.000 1.113 58 T CB 0.378 69.437 68.868 0.319 0.000 0.917 58 T HN -0.111 nan 8.240 nan 0.000 0.499 59 V N 2.488 122.512 119.914 0.184 0.000 2.446 59 V HA 0.436 4.560 4.120 0.006 0.000 0.276 59 V C 0.942 177.112 176.094 0.127 0.000 1.030 59 V CA -0.615 61.762 62.300 0.128 0.000 1.033 59 V CB 0.406 32.376 31.823 0.246 0.000 0.993 59 V HN 0.350 nan 8.190 nan 0.000 0.477 60 G N 3.409 112.252 108.800 0.072 0.000 2.348 60 G HA2 0.623 4.586 3.960 0.006 0.000 0.312 60 G HA3 0.623 4.586 3.960 0.006 0.000 0.312 60 G C 0.324 175.249 174.900 0.042 0.000 1.126 60 G CA 0.367 45.496 45.100 0.049 0.000 0.865 60 G HN 1.391 nan 8.290 nan 0.000 0.474 61 G N 1.701 110.500 108.800 -0.002 0.000 2.681 61 G HA2 -0.049 3.915 3.960 0.006 0.000 0.220 61 G HA3 -0.049 3.915 3.960 0.006 0.000 0.220 61 G C 0.297 175.218 174.900 0.035 0.000 1.353 61 G CA 0.004 45.033 45.100 -0.120 0.000 0.872 61 G HN 1.862 nan 8.290 nan 0.000 0.557 62 H N -0.476 118.681 119.070 0.145 0.000 2.713 62 H HA -0.174 4.385 4.556 0.005 0.000 0.311 62 H C 2.053 177.494 175.328 0.188 0.000 1.175 62 H CA 1.387 57.584 56.048 0.248 0.000 1.143 62 H CB -1.396 28.607 29.762 0.402 0.000 1.434 62 H HN 0.681 nan 8.280 nan 0.000 0.418 63 Q N -0.033 119.871 119.800 0.174 0.000 2.077 63 Q HA -0.130 4.214 4.340 0.006 0.000 0.206 63 Q C 2.523 178.592 176.000 0.114 0.000 0.989 63 Q CA 1.762 57.638 55.803 0.122 0.000 0.853 63 Q CB -0.066 28.714 28.738 0.070 0.000 0.907 63 Q HN 0.649 nan 8.270 nan 0.000 0.418 64 A N 1.234 124.121 122.820 0.112 0.000 1.902 64 A HA -0.079 4.245 4.320 0.006 0.000 0.217 64 A C 2.373 180.008 177.584 0.086 0.000 1.181 64 A CA 1.779 53.864 52.037 0.081 0.000 0.623 64 A CB -0.693 18.344 19.000 0.062 0.000 0.818 64 A HN 0.400 nan 8.150 nan 0.000 0.443 65 A N -0.989 121.924 122.820 0.155 0.000 1.933 65 A HA -0.097 4.227 4.320 0.006 0.000 0.218 65 A C 2.112 179.668 177.584 -0.048 0.000 1.175 65 A CA 1.956 54.035 52.037 0.070 0.000 0.628 65 A CB -0.455 18.635 19.000 0.150 0.000 0.814 65 A HN 0.413 nan 8.150 nan 0.000 0.444 66 M N -0.830 118.792 119.600 0.037 0.000 2.229 66 M HA -0.124 4.360 4.480 0.006 0.000 0.264 66 M C 2.166 178.472 176.300 0.010 0.000 1.063 66 M CA 1.758 57.066 55.300 0.014 0.000 1.114 66 M CB -1.271 31.389 32.600 0.099 0.000 1.387 66 M HN 0.613 nan 8.290 nan 0.000 0.420 67 Q N 0.550 120.366 119.800 0.026 0.000 2.079 67 Q HA -0.040 4.304 4.340 0.006 0.000 0.200 67 Q C 1.945 177.945 176.000 -0.000 0.000 0.974 67 Q CA 1.703 57.517 55.803 0.019 0.000 0.840 67 Q CB -0.231 28.522 28.738 0.025 0.000 0.898 67 Q HN 0.519 nan 8.270 nan 0.000 0.430 68 M N -0.618 118.974 119.600 -0.013 0.000 2.117 68 M HA -0.137 4.347 4.480 0.006 0.000 0.262 68 M C 1.920 178.193 176.300 -0.045 0.000 1.065 68 M CA 1.163 56.447 55.300 -0.027 0.000 1.114 68 M CB -0.393 32.188 32.600 -0.033 0.000 1.361 68 M HN 0.323 nan 8.290 nan 0.000 0.408 69 L N 0.918 122.095 121.223 -0.077 0.000 2.042 69 L HA -0.202 4.142 4.340 0.006 0.000 0.210 69 L C 2.341 179.200 176.870 -0.018 0.000 1.076 69 L CA 1.995 56.784 54.840 -0.086 0.000 0.749 69 L CB -0.701 41.265 42.059 -0.155 0.000 0.893 69 L HN 0.223 nan 8.230 nan 0.000 0.432 70 K N -0.457 119.944 120.400 0.002 0.000 2.057 70 K HA -0.198 4.126 4.320 0.006 0.000 0.207 70 K C 1.917 178.529 176.600 0.021 0.000 1.049 70 K CA 1.789 58.097 56.287 0.035 0.000 0.931 70 K CB -0.193 32.330 32.500 0.038 0.000 0.714 70 K HN 0.496 nan 8.250 nan 0.000 0.440 71 E N -0.277 119.924 120.200 0.001 0.000 2.085 71 E HA -0.159 4.195 4.350 0.006 0.000 0.194 71 E C 1.949 178.534 176.600 -0.026 0.000 0.994 71 E CA 1.809 58.202 56.400 -0.012 0.000 0.801 71 E CB -0.081 29.610 29.700 -0.014 0.000 0.743 71 E HN 0.365 nan 8.360 nan 0.000 0.453 72 T N 1.235 115.775 114.554 -0.024 0.000 2.708 72 T HA -0.128 4.226 4.350 0.006 0.000 0.266 72 T C 1.961 176.632 174.700 -0.048 0.000 1.037 72 T CA 0.922 63.000 62.100 -0.037 0.000 1.146 72 T CB -0.201 68.653 68.868 -0.024 0.000 0.865 72 T HN 0.107 nan 8.240 nan 0.000 0.435 73 I N 1.594 122.179 120.570 0.024 0.000 2.208 73 I HA -0.221 3.952 4.170 0.006 0.000 0.245 73 I C 2.364 178.450 176.117 -0.051 0.000 1.097 73 I CA 0.983 62.341 61.300 0.097 0.000 1.363 73 I CB -0.378 37.778 38.000 0.261 0.000 1.051 73 I HN 0.190 nan 8.210 nan 0.000 0.413 74 N N 1.047 119.724 118.700 -0.039 0.000 2.120 74 N HA -0.210 4.534 4.740 0.006 0.000 0.188 74 N C 1.699 177.130 175.510 -0.131 0.000 1.024 74 N CA 1.738 54.748 53.050 -0.066 0.000 0.852 74 N CB -0.386 38.082 38.487 -0.033 0.000 1.003 74 N HN 0.570 nan 8.380 nan 0.000 0.424 75 E N 0.960 121.078 120.200 -0.137 0.000 2.106 75 E HA -0.101 4.253 4.350 0.006 0.000 0.192 75 E C 1.423 177.864 176.600 -0.265 0.000 0.984 75 E CA 1.051 57.358 56.400 -0.156 0.000 0.806 75 E CB -0.280 29.352 29.700 -0.112 0.000 0.750 75 E HN 0.184 nan 8.360 nan 0.000 0.458 76 E N 0.928 120.862 120.200 -0.442 0.000 2.106 76 E HA -0.106 4.248 4.350 0.006 0.000 0.192 76 E C 2.186 178.177 176.600 -1.015 0.000 0.984 76 E CA 1.280 57.165 56.400 -0.857 0.000 0.806 76 E CB -0.427 28.384 29.700 -1.482 0.000 0.750 76 E HN 0.438 nan 8.360 nan 0.000 0.458 77 A N 1.556 123.863 122.820 -0.857 0.000 1.902 77 A HA -0.096 4.228 4.320 0.006 0.000 0.217 77 A C 2.418 179.930 177.584 -0.121 0.000 1.181 77 A CA 2.154 53.925 52.037 -0.443 0.000 0.623 77 A CB -0.565 18.341 19.000 -0.157 0.000 0.818 77 A HN 0.269 nan 8.150 nan 0.000 0.443 78 A N -0.624 122.120 122.820 -0.127 0.000 1.898 78 A HA -0.100 4.223 4.320 0.006 0.000 0.216 78 A C 1.952 179.524 177.584 -0.019 0.000 1.181 78 A CA 1.520 53.530 52.037 -0.044 0.000 0.620 78 A CB -0.397 18.570 19.000 -0.054 0.000 0.819 78 A HN 0.458 nan 8.150 nan 0.000 0.442 79 E N -0.813 119.349 120.200 -0.063 0.000 2.077 79 E HA -0.199 4.155 4.350 0.006 0.000 0.193 79 E C 1.836 178.477 176.600 0.068 0.000 0.989 79 E CA 0.838 57.222 56.400 -0.027 0.000 0.800 79 E CB -0.446 29.215 29.700 -0.063 0.000 0.746 79 E HN 0.867 nan 8.360 nan 0.000 0.452 80 W N 2.437 123.702 121.300 -0.058 0.000 2.317 80 W HA -0.251 4.414 4.660 0.008 0.000 0.318 80 W C 1.210 177.834 176.519 0.175 0.000 1.227 80 W CA 1.932 59.358 57.345 0.135 0.000 1.269 80 W CB -0.229 29.336 29.460 0.174 0.000 1.155 80 W HN 0.047 nan 8.180 nan 0.000 0.484 81 D N -0.337 120.235 120.400 0.287 0.000 2.133 81 D HA -0.227 4.416 4.640 0.006 0.000 0.195 81 D C 2.213 178.528 176.300 0.026 0.000 0.997 81 D CA 1.790 55.883 54.000 0.155 0.000 0.840 81 D CB -0.635 40.237 40.800 0.120 0.000 0.947 81 D HN 0.209 nan 8.370 nan 0.000 0.452 82 R N 0.074 120.573 120.500 -0.003 0.000 2.120 82 R HA -0.004 4.340 4.340 0.006 0.000 0.234 82 R C 2.016 178.243 176.300 -0.122 0.000 1.123 82 R CA 0.685 56.755 56.100 -0.051 0.000 0.975 82 R CB -0.070 30.203 30.300 -0.045 0.000 0.866 82 R HN 0.211 nan 8.270 nan 0.000 0.446 83 L N -0.815 120.299 121.223 -0.182 0.000 2.558 83 L HA 0.057 4.401 4.340 0.006 0.000 0.225 83 L C 0.092 176.545 176.870 -0.695 0.000 1.128 83 L CA 0.337 54.948 54.840 -0.382 0.000 0.868 83 L CB 0.192 42.008 42.059 -0.404 0.000 1.006 83 L HN 0.194 nan 8.230 nan 0.000 0.454 84 H N -1.096 117.744 119.070 -0.383 0.000 2.336 84 H HA 0.267 4.827 4.556 0.007 0.000 0.230 84 H C -2.378 172.833 175.328 -0.195 0.000 1.426 84 H CA -1.798 54.029 56.048 -0.368 0.000 1.359 84 H CB 0.098 29.494 29.762 -0.609 0.000 1.555 84 H HN -0.051 nan 8.280 nan 0.000 0.512 85 P HA 0.029 nan 4.420 nan 0.000 0.269 85 P C -0.335 176.914 177.300 -0.084 0.000 1.209 85 P CA -0.230 62.823 63.100 -0.078 0.000 0.776 85 P CB 1.130 32.770 31.700 -0.100 0.000 0.876 86 V N -0.734 119.141 119.914 -0.066 0.000 3.102 86 V HA 0.501 4.625 4.120 0.006 0.000 0.312 86 V C -0.168 175.884 176.094 -0.069 0.000 1.135 86 V CA -1.012 61.236 62.300 -0.086 0.000 1.022 86 V CB 1.251 33.072 31.823 -0.003 0.000 1.056 86 V HN 0.503 nan 8.190 nan 0.000 0.436 87 H N 0.965 120.049 119.070 0.023 0.000 2.745 87 H HA 0.511 5.071 4.556 0.006 0.000 0.373 87 H C 1.292 176.635 175.328 0.025 0.000 1.226 87 H CA 0.142 56.203 56.048 0.021 0.000 1.435 87 H CB 1.247 31.022 29.762 0.022 0.000 1.461 87 H HN 1.016 nan 8.280 nan 0.000 0.616 88 A N 1.865 124.789 122.820 0.173 0.000 2.250 88 A HA 0.328 4.652 4.320 0.006 0.000 0.208 88 A C 0.824 178.454 177.584 0.077 0.000 1.254 88 A CA 0.913 53.006 52.037 0.093 0.000 0.858 88 A CB -0.753 18.284 19.000 0.063 0.000 0.820 88 A HN 0.824 nan 8.150 nan 0.000 0.484 89 G N -0.672 108.186 108.800 0.098 0.000 2.340 89 G HA2 0.408 4.371 3.960 0.006 0.000 0.300 89 G HA3 0.408 4.371 3.960 0.006 0.000 0.300 89 G C -3.470 171.486 174.900 0.093 0.000 1.488 89 G CA -0.736 44.411 45.100 0.078 0.000 0.878 89 G HN -0.001 nan 8.290 nan 0.000 0.618 90 P HA 0.251 nan 4.420 nan 0.000 0.267 90 P C 0.923 178.260 177.300 0.061 0.000 1.205 90 P CA -0.358 62.792 63.100 0.082 0.000 0.765 90 P CB 0.900 32.643 31.700 0.072 0.000 0.828 91 I N 0.694 121.302 120.570 0.064 0.000 2.286 91 I HA -0.131 4.043 4.170 0.006 0.000 0.245 91 I C 1.643 177.777 176.117 0.029 0.000 1.104 91 I CA 0.972 62.291 61.300 0.030 0.000 1.397 91 I CB -1.530 36.485 38.000 0.024 0.000 1.072 91 I HN 0.318 nan 8.210 nan 0.000 0.417 92 E N 1.027 121.252 120.200 0.042 0.000 3.722 92 E HA -0.220 4.133 4.350 0.006 0.000 0.458 92 E C -1.139 175.476 176.600 0.025 0.000 1.676 92 E CA 1.594 58.016 56.400 0.037 0.000 1.600 92 E CB -2.405 27.322 29.700 0.044 0.000 1.361 92 E HN 0.430 nan 8.360 nan 0.000 0.371 97 R N 2.874 123.482 120.500 0.180 0.000 2.643 97 R HA 0.300 4.644 4.340 0.006 0.000 0.270 97 R C -0.729 175.764 176.300 0.322 0.000 1.061 97 R CA -0.414 55.816 56.100 0.216 0.000 1.107 97 R CB 0.533 30.955 30.300 0.203 0.000 0.999 97 R HN 0.481 nan 8.270 nan 0.000 0.460 98 E N 3.140 123.433 120.200 0.155 0.000 2.373 98 E HA 0.138 4.492 4.350 0.006 0.000 0.267 98 E C -1.914 174.617 176.600 -0.115 0.000 1.032 98 E CA -1.724 54.679 56.400 0.006 0.000 0.889 98 E CB 0.687 30.384 29.700 -0.005 0.000 0.984 98 E HN 0.533 nan 8.360 nan 0.000 0.425 99 P HA 0.120 nan 4.420 nan 0.000 0.275 99 P C -0.110 177.025 177.300 -0.274 0.000 1.228 99 P CA -0.199 62.414 63.100 -0.812 0.000 0.786 99 P CB 0.918 31.647 31.700 -1.619 0.000 0.927 100 R N 1.242 121.657 120.500 -0.142 0.000 2.549 100 R HA 0.331 4.675 4.340 0.006 0.000 0.259 100 R C 1.977 178.257 176.300 -0.034 0.000 1.095 100 R CA -0.380 55.732 56.100 0.020 0.000 1.148 100 R CB -0.562 29.771 30.300 0.054 0.000 1.181 100 R HN 0.585 nan 8.270 nan 0.000 0.571 101 G N 0.233 109.102 108.800 0.115 0.000 2.446 101 G HA2 -0.306 3.658 3.960 0.006 0.000 0.217 101 G HA3 -0.306 3.658 3.960 0.006 0.000 0.217 101 G C 1.342 176.267 174.900 0.041 0.000 1.168 101 G CA 1.337 46.513 45.100 0.127 0.000 0.771 101 G HN 0.616 nan 8.290 nan 0.000 0.551 102 S N 0.506 116.210 115.700 0.006 0.000 2.447 102 S HA -0.082 4.391 4.470 0.006 0.000 0.233 102 S C 1.709 176.271 174.600 -0.063 0.000 1.006 102 S CA 1.591 59.776 58.200 -0.025 0.000 0.957 102 S CB -0.152 63.047 63.200 -0.001 0.000 0.773 102 S HN 0.329 nan 8.310 nan 0.000 0.507 103 D N 1.825 122.181 120.400 -0.072 0.000 2.123 103 D HA 0.096 4.740 4.640 0.006 0.000 0.200 103 D C 1.926 178.122 176.300 -0.172 0.000 0.976 103 D CA 0.958 54.931 54.000 -0.044 0.000 0.831 103 D CB -0.303 40.460 40.800 -0.063 0.000 0.974 103 D HN 0.442 nan 8.370 nan 0.000 0.469 104 I N 1.320 121.672 120.570 -0.363 0.000 2.286 104 I HA -0.217 3.956 4.170 0.006 0.000 0.248 104 I C 2.200 177.888 176.117 -0.715 0.000 1.115 104 I CA 0.979 61.939 61.300 -0.567 0.000 1.392 104 I CB -0.131 37.344 38.000 -0.874 0.000 1.065 104 I HN -0.097 nan 8.210 nan 0.000 0.418 105 A N 0.124 122.550 122.820 -0.658 0.000 2.238 105 A HA 0.292 4.616 4.320 0.006 0.000 0.208 105 A C 1.866 179.092 177.584 -0.597 0.000 1.177 105 A CA 0.793 52.158 52.037 -1.121 0.000 0.804 105 A CB -0.654 18.073 19.000 -0.455 0.000 0.823 105 A HN 0.596 nan 8.150 nan 0.000 0.482 106 G N -1.294 107.327 108.800 -0.298 0.000 2.176 106 G HA2 -0.346 3.618 3.960 0.006 0.000 0.253 106 G HA3 -0.346 3.618 3.960 0.006 0.000 0.253 106 G C 1.100 175.979 174.900 -0.035 0.000 0.979 106 G CA 1.417 46.461 45.100 -0.092 0.000 0.641 106 G HN 1.241 nan 8.290 nan 0.000 0.530 107 T N -2.820 111.706 114.554 -0.046 0.000 3.035 107 T HA 0.176 4.530 4.350 0.006 0.000 0.259 107 T C 2.139 176.843 174.700 0.006 0.000 1.078 107 T CA 2.188 64.283 62.100 -0.008 0.000 1.132 107 T CB -0.139 68.728 68.868 -0.002 0.000 0.900 107 T HN 1.046 nan 8.240 nan 0.000 0.480 108 T N -0.109 114.452 114.554 0.012 0.000 3.044 108 T HA 0.339 4.693 4.350 0.006 0.000 0.260 108 T C 0.697 175.432 174.700 0.058 0.000 1.019 108 T CA -0.074 62.046 62.100 0.033 0.000 0.921 108 T CB -0.036 68.854 68.868 0.037 0.000 1.053 108 T HN 0.502 nan 8.240 nan 0.000 0.533 109 S N 1.839 117.580 115.700 0.069 0.000 2.537 109 S HA 0.638 5.112 4.470 0.006 0.000 0.301 109 S C 0.154 174.763 174.600 0.016 0.000 1.092 109 S CA -0.609 57.650 58.200 0.099 0.000 1.048 109 S CB 1.419 64.779 63.200 0.268 0.000 1.053 109 S HN 0.485 nan 8.310 nan 0.000 0.501 110 T N 0.111 114.641 114.554 -0.041 0.000 2.849 110 T HA 0.322 4.676 4.350 0.006 0.000 0.284 110 T C 1.089 175.729 174.700 -0.100 0.000 1.004 110 T CA -0.735 61.321 62.100 -0.074 0.000 1.021 110 T CB 0.518 69.331 68.868 -0.093 0.000 1.013 110 T HN 0.546 nan 8.240 nan 0.000 0.527 111 L N 0.758 121.916 121.223 -0.108 0.000 2.079 111 L HA -0.058 4.285 4.340 0.006 0.000 0.210 111 L C 2.830 179.620 176.870 -0.133 0.000 1.081 111 L CA 1.991 56.750 54.840 -0.134 0.000 0.752 111 L CB -1.119 40.822 42.059 -0.197 0.000 0.896 111 L HN 0.971 nan 8.230 nan 0.000 0.433 112 Q N -0.789 118.927 119.800 -0.140 0.000 2.119 112 Q HA -0.216 4.128 4.340 0.006 0.000 0.201 112 Q C 2.051 177.895 176.000 -0.260 0.000 0.972 112 Q CA 1.754 57.465 55.803 -0.154 0.000 0.847 112 Q CB -0.057 28.603 28.738 -0.129 0.000 0.903 112 Q HN 0.651 nan 8.270 nan 0.000 0.433 113 E N 0.034 120.015 120.200 -0.364 0.000 2.077 113 E HA -0.232 4.122 4.350 0.006 0.000 0.193 113 E C 2.138 178.232 176.600 -0.844 0.000 0.989 113 E CA 1.320 57.262 56.400 -0.763 0.000 0.800 113 E CB 0.022 29.223 29.700 -0.832 0.000 0.746 113 E HN 0.462 nan 8.360 nan 0.000 0.452 114 Q N 0.403 120.014 119.800 -0.314 0.000 2.030 114 Q HA -0.179 4.165 4.340 0.006 0.000 0.204 114 Q C 2.286 178.294 176.000 0.013 0.000 0.986 114 Q CA 1.353 57.178 55.803 0.037 0.000 0.843 114 Q CB -0.163 28.611 28.738 0.060 0.000 0.904 114 Q HN 0.338 nan 8.270 nan 0.000 0.420 115 I N 0.324 120.859 120.570 -0.058 0.000 2.252 115 I HA -0.194 3.979 4.170 0.006 0.000 0.245 115 I C 2.357 178.449 176.117 -0.041 0.000 1.102 115 I CA 0.998 62.285 61.300 -0.021 0.000 1.385 115 I CB -0.721 37.270 38.000 -0.016 0.000 1.064 115 I HN 0.315 nan 8.210 nan 0.000 0.414 116 G N 0.734 109.440 108.800 -0.157 0.000 2.476 116 G HA2 -0.253 3.710 3.960 0.006 0.000 0.218 116 G HA3 -0.253 3.710 3.960 0.006 0.000 0.218 116 G C 1.341 176.213 174.900 -0.047 0.000 1.164 116 G CA 0.549 45.545 45.100 -0.173 0.000 0.768 116 G HN 0.308 nan 8.290 nan 0.000 0.560 117 W N 0.455 121.756 121.300 0.002 0.000 2.379 117 W HA 0.141 4.805 4.660 0.006 0.000 0.307 117 W C 2.817 179.349 176.519 0.022 0.000 1.200 117 W CA 0.658 57.993 57.345 -0.016 0.000 1.297 117 W CB -0.938 28.482 29.460 -0.068 0.000 1.140 117 W HN 0.218 nan 8.180 nan 0.000 0.507 118 M N -0.081 119.658 119.600 0.231 0.000 2.358 118 M HA -0.122 4.362 4.480 0.006 0.000 0.264 118 M C 1.561 177.928 176.300 0.111 0.000 1.064 118 M CA 2.105 57.486 55.300 0.135 0.000 1.093 118 M CB -0.532 32.119 32.600 0.084 0.000 1.401 118 M HN -0.067 nan 8.290 nan 0.000 0.440 119 T N -4.568 110.054 114.554 0.113 0.000 3.085 119 T HA 0.108 4.461 4.350 0.006 0.000 0.264 119 T C 0.217 174.979 174.700 0.103 0.000 1.019 119 T CA -0.471 61.676 62.100 0.079 0.000 0.910 119 T CB -0.439 68.453 68.868 0.039 0.000 1.059 119 T HN 0.303 nan 8.240 nan 0.000 0.542 120 H N 2.379 121.485 119.070 0.061 0.000 2.836 120 H HA 0.404 4.964 4.556 0.006 0.000 0.368 120 H C 0.051 175.412 175.328 0.055 0.000 1.164 120 H CA 0.366 56.455 56.048 0.067 0.000 1.425 120 H CB 0.507 30.343 29.762 0.124 0.000 1.414 120 H HN 0.199 nan 8.280 nan 0.000 0.614 121 N N 4.120 122.539 118.700 -0.468 0.000 2.558 121 N HA 0.269 5.012 4.740 0.006 0.000 0.242 121 N C -2.773 172.623 175.510 -0.191 0.000 0.979 121 N CA -1.740 51.169 53.050 -0.235 0.000 0.931 121 N CB 0.612 38.990 38.487 -0.181 0.000 1.122 121 N HN 0.448 nan 8.380 nan 0.000 0.508 122 P HA 0.507 nan 4.420 nan 0.000 0.281 122 P C -2.847 174.590 177.300 0.228 0.000 1.264 122 P CA -1.616 61.551 63.100 0.111 0.000 0.824 122 P CB 0.071 31.833 31.700 0.103 0.000 1.092 123 P HA 0.180 nan 4.420 nan 0.000 0.269 123 P C -0.421 176.967 177.300 0.147 0.000 1.209 123 P CA 0.412 63.611 63.100 0.164 0.000 0.776 123 P CB 0.222 31.977 31.700 0.092 0.000 0.876 124 I N 4.905 125.558 120.570 0.138 0.000 2.388 124 I HA 0.217 4.391 4.170 0.006 0.000 0.281 124 I C -1.920 174.199 176.117 0.004 0.000 1.046 124 I CA -2.106 59.216 61.300 0.036 0.000 1.187 124 I CB 1.529 39.506 38.000 -0.039 0.000 1.351 124 I HN 0.133 nan 8.210 nan 0.000 0.472 125 P HA 0.029 nan 4.420 nan 0.000 0.225 125 P C 1.174 178.386 177.300 -0.147 0.000 1.813 125 P CA -0.116 62.955 63.100 -0.049 0.000 1.013 125 P CB 0.263 31.943 31.700 -0.034 0.000 1.961 126 V N 0.369 120.191 119.914 -0.152 0.000 2.490 126 V HA -0.092 4.032 4.120 0.006 0.000 0.250 126 V C 2.285 178.241 176.094 -0.231 0.000 1.061 126 V CA 2.110 64.239 62.300 -0.285 0.000 1.064 126 V CB -1.984 29.705 31.823 -0.223 0.000 0.670 126 V HN 0.284 nan 8.190 nan 0.000 0.461 127 G N -0.079 108.656 108.800 -0.109 0.000 2.404 127 G HA2 -0.167 3.796 3.960 0.006 0.000 0.215 127 G HA3 -0.167 3.796 3.960 0.006 0.000 0.215 127 G C 1.512 176.331 174.900 -0.136 0.000 1.174 127 G CA 0.797 45.848 45.100 -0.082 0.000 0.780 127 G HN 0.517 nan 8.290 nan 0.000 0.537 128 E N 0.483 120.597 120.200 -0.144 0.000 2.110 128 E HA -0.065 4.289 4.350 0.006 0.000 0.193 128 E C 2.607 179.077 176.600 -0.217 0.000 0.988 128 E CA 0.523 56.838 56.400 -0.142 0.000 0.804 128 E CB -0.191 29.452 29.700 -0.096 0.000 0.745 128 E HN 0.526 nan 8.360 nan 0.000 0.458 129 I N 0.394 120.757 120.570 -0.345 0.000 2.179 129 I HA -0.293 3.880 4.170 0.006 0.000 0.242 129 I C 2.510 178.086 176.117 -0.903 0.000 1.088 129 I CA 1.085 62.020 61.300 -0.608 0.000 1.357 129 I CB -0.381 37.078 38.000 -0.900 0.000 1.051 129 I HN 0.052 nan 8.210 nan 0.000 0.409 130 Y N 2.138 121.871 120.300 -0.945 0.000 2.181 130 Y HA -0.231 4.323 4.550 0.005 0.000 0.288 130 Y C 2.388 178.083 175.900 -0.342 0.000 1.146 130 Y CA 1.385 59.004 58.100 -0.801 0.000 1.164 130 Y CB -0.473 37.705 38.460 -0.469 0.000 0.982 130 Y HN 0.071 nan 8.280 nan 0.000 0.515 131 K N -0.290 119.998 120.400 -0.187 0.000 2.103 131 K HA -0.224 4.099 4.320 0.006 0.000 0.207 131 K C 2.380 178.989 176.600 0.016 0.000 1.048 131 K CA 1.498 57.747 56.287 -0.063 0.000 0.930 131 K CB -0.193 32.267 32.500 -0.067 0.000 0.716 131 K HN 0.215 nan 8.250 nan 0.000 0.444 132 R N -0.017 120.458 120.500 -0.043 0.000 2.081 132 R HA -0.151 4.192 4.340 0.006 0.000 0.235 132 R C 1.877 178.320 176.300 0.238 0.000 1.131 132 R CA 1.568 57.715 56.100 0.078 0.000 0.960 132 R CB -0.047 30.297 30.300 0.073 0.000 0.856 132 R HN 0.265 nan 8.270 nan 0.000 0.436 133 W N 0.635 121.970 121.300 0.059 0.000 2.358 133 W HA -0.076 4.588 4.660 0.007 0.000 0.303 133 W C 1.962 178.480 176.519 -0.002 0.000 1.208 133 W CA 0.354 57.736 57.345 0.061 0.000 1.274 133 W CB -0.962 28.576 29.460 0.130 0.000 1.138 133 W HN 0.115 nan 8.180 nan 0.000 0.515 134 I N -0.028 120.635 120.570 0.155 0.000 2.163 134 I HA -0.319 3.855 4.170 0.006 0.000 0.243 134 I C 2.279 178.328 176.117 -0.114 0.000 1.085 134 I CA 1.483 62.732 61.300 -0.085 0.000 1.347 134 I CB -0.654 37.165 38.000 -0.302 0.000 1.044 134 I HN -0.173 nan 8.210 nan 0.000 0.408 135 I N -0.067 120.493 120.570 -0.017 0.000 2.315 135 I HA -0.282 3.891 4.170 0.006 0.000 0.248 135 I C 2.447 178.575 176.117 0.018 0.000 1.117 135 I CA 0.914 62.214 61.300 0.001 0.000 1.404 135 I CB -0.199 37.861 38.000 0.099 0.000 1.071 135 I HN 0.220 nan 8.210 nan 0.000 0.419 136 L N 1.063 122.325 121.223 0.066 0.000 2.013 136 L HA -0.167 4.177 4.340 0.006 0.000 0.212 136 L C 2.371 179.248 176.870 0.011 0.000 1.073 136 L CA 2.348 57.223 54.840 0.058 0.000 0.753 136 L CB -1.214 40.905 42.059 0.100 0.000 0.890 136 L HN 0.226 nan 8.230 nan 0.000 0.432 137 G N -0.884 107.909 108.800 -0.011 0.000 2.418 137 G HA2 -0.223 3.741 3.960 0.006 0.000 0.217 137 G HA3 -0.223 3.741 3.960 0.006 0.000 0.217 137 G C 1.610 176.437 174.900 -0.121 0.000 1.158 137 G CA 0.981 46.042 45.100 -0.066 0.000 0.771 137 G HN 0.430 nan 8.290 nan 0.000 0.545 138 L N 0.405 121.537 121.223 -0.151 0.000 2.083 138 L HA -0.067 4.277 4.340 0.006 0.000 0.209 138 L C 2.715 179.546 176.870 -0.066 0.000 1.083 138 L CA 0.682 55.420 54.840 -0.171 0.000 0.752 138 L CB -0.380 41.588 42.059 -0.150 0.000 0.899 138 L HN 0.163 nan 8.230 nan 0.000 0.433 139 N N 0.325 119.009 118.700 -0.026 0.000 2.166 139 N HA -0.169 4.574 4.740 0.006 0.000 0.186 139 N C 1.779 177.295 175.510 0.010 0.000 1.019 139 N CA 1.217 54.273 53.050 0.009 0.000 0.856 139 N CB -0.019 38.482 38.487 0.024 0.000 0.993 139 N HN 0.380 nan 8.380 nan 0.000 0.426 140 K N 0.658 121.052 120.400 -0.009 0.000 2.057 140 K HA 0.006 4.329 4.320 0.006 0.000 0.206 140 K C 2.052 178.656 176.600 0.007 0.000 1.050 140 K CA 0.779 57.063 56.287 -0.004 0.000 0.935 140 K CB -0.054 32.435 32.500 -0.019 0.000 0.715 140 K HN 0.135 nan 8.250 nan 0.000 0.439 141 I N 1.172 121.732 120.570 -0.017 0.000 2.546 141 I HA -0.204 3.969 4.170 0.006 0.000 0.255 141 I C 2.101 178.321 176.117 0.171 0.000 1.163 141 I CA 0.583 61.898 61.300 0.025 0.000 1.457 141 I CB -0.159 37.750 38.000 -0.152 0.000 1.092 141 I HN -0.006 nan 8.210 nan 0.000 0.434 142 V N -0.968 119.022 119.914 0.126 0.000 2.568 142 V HA -0.250 3.873 4.120 0.006 0.000 0.253 142 V C 2.289 178.492 176.094 0.182 0.000 1.072 142 V CA 1.481 63.892 62.300 0.184 0.000 1.084 142 V CB -1.075 30.815 31.823 0.111 0.000 0.676 142 V HN 0.375 nan 8.190 nan 0.000 0.469 143 R N -0.117 120.451 120.500 0.113 0.000 2.189 143 R HA 0.122 4.466 4.340 0.006 0.000 0.223 143 R C 2.151 178.478 176.300 0.045 0.000 1.092 143 R CA 1.692 57.834 56.100 0.069 0.000 0.989 143 R CB -0.406 29.917 30.300 0.038 0.000 0.876 143 R HN 0.504 nan 8.270 nan 0.000 0.457 144 M N -0.921 118.709 119.600 0.050 0.000 2.558 144 M HA 0.047 4.531 4.480 0.006 0.000 0.255 144 M C -0.114 175.990 176.300 -0.328 0.000 1.113 144 M CA 0.833 56.054 55.300 -0.131 0.000 1.097 144 M CB 0.323 32.800 32.600 -0.204 0.000 1.426 144 M HN -0.018 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.338 120.300 0.063 0.000 2.660 145 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 145 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 145 Y CB 0.000 38.514 38.460 0.091 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758