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 1xcb_1_B DATA FIRST_RESID 4 DATA SEQUENCE PEAAISRLIT YLRILEELEA QGVHRTSSEQ LGELAQVTAF QVRKDLSYFG DATA SEQUENCE SXXXXXXGYT VPVLKRELRH ILGLNRKWGL CIVGXGRLGS ALADYPGFGE DATA SEQUENCE SFELRGFFDV DPEKVGRPVR GGVIEHVDLL PQRVPGRIEI ALLTVPREAA DATA SEQUENCE QKAADLLVAA GIKGILNFAP VVLEVPKEVA VENVDFLAGL TRLSFAILNP DATA SEQUENCE KWR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.217 177.300 -0.139 0.000 1.155 4 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 4 P CB 0.000 31.615 31.700 -0.141 0.000 0.726 5 E N 0.997 121.143 120.200 -0.091 0.000 2.339 5 E HA -0.217 4.133 4.350 0.000 0.000 0.201 5 E C 1.425 177.975 176.600 -0.084 0.000 1.015 5 E CA 1.476 57.829 56.400 -0.079 0.000 0.841 5 E CB -0.048 29.616 29.700 -0.060 0.000 0.754 5 E HN 0.542 nan 8.360 nan 0.000 0.508 6 A N 0.968 123.740 122.820 -0.080 0.000 2.081 6 A HA 0.279 4.599 4.320 0.000 0.000 0.214 6 A C 2.292 179.818 177.584 -0.097 0.000 1.158 6 A CA 0.777 52.769 52.037 -0.075 0.000 0.724 6 A CB -0.091 18.881 19.000 -0.047 0.000 0.826 6 A HN 0.269 nan 8.150 nan 0.000 0.463 7 A N 0.305 123.053 122.820 -0.120 0.000 1.898 7 A HA -0.029 4.291 4.320 0.000 0.000 0.216 7 A C 1.852 179.346 177.584 -0.150 0.000 1.181 7 A CA 1.570 53.526 52.037 -0.135 0.000 0.620 7 A CB -0.531 18.333 19.000 -0.227 0.000 0.819 7 A HN 0.356 nan 8.150 nan 0.000 0.442 8 I N 1.239 121.733 120.570 -0.126 0.000 2.194 8 I HA -0.274 3.896 4.170 0.000 0.000 0.246 8 I C 2.882 178.902 176.117 -0.161 0.000 1.093 8 I CA 2.047 63.273 61.300 -0.122 0.000 1.355 8 I CB -0.524 37.423 38.000 -0.088 0.000 1.046 8 I HN 0.504 nan 8.210 nan 0.000 0.413 9 S N 0.160 115.769 115.700 -0.152 0.000 2.383 9 S HA -0.146 4.324 4.470 0.000 0.000 0.227 9 S C 2.191 176.654 174.600 -0.228 0.000 1.026 9 S CA 0.700 58.807 58.200 -0.156 0.000 0.981 9 S CB -0.439 62.690 63.200 -0.118 0.000 0.818 9 S HN 0.399 nan 8.310 nan 0.000 0.472 10 R N 0.118 120.438 120.500 -0.299 0.000 2.062 10 R HA 0.132 4.472 4.340 0.000 0.000 0.229 10 R C 2.230 177.939 176.300 -0.984 0.000 1.128 10 R CA 1.073 56.850 56.100 -0.538 0.000 0.960 10 R CB -0.714 29.314 30.300 -0.453 0.000 0.855 10 R HN 0.305 nan 8.270 nan 0.000 0.432 11 L N 1.299 122.094 121.223 -0.713 0.000 2.043 11 L HA -0.204 4.136 4.340 0.000 0.000 0.212 11 L C 2.154 178.816 176.870 -0.346 0.000 1.075 11 L CA 1.666 56.188 54.840 -0.531 0.000 0.752 11 L CB -0.493 41.411 42.059 -0.259 0.000 0.891 11 L HN 0.195 nan 8.230 nan 0.000 0.432 12 I N -1.638 118.771 120.570 -0.267 0.000 2.286 12 I HA -0.310 3.860 4.170 0.000 0.000 0.248 12 I C 2.142 178.182 176.117 -0.129 0.000 1.115 12 I CA 1.504 62.712 61.300 -0.153 0.000 1.392 12 I CB -0.633 37.293 38.000 -0.122 0.000 1.065 12 I HN 0.260 nan 8.210 nan 0.000 0.418 13 T N 0.140 114.574 114.554 -0.200 0.000 2.788 13 T HA -0.180 4.170 4.350 0.000 0.000 0.268 13 T C 1.748 176.473 174.700 0.041 0.000 1.044 13 T CA 1.395 63.437 62.100 -0.096 0.000 1.139 13 T CB -0.413 68.385 68.868 -0.115 0.000 0.867 13 T HN 0.360 nan 8.240 nan 0.000 0.454 14 Y N 0.635 120.911 120.300 -0.040 0.000 2.114 14 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 14 Y C 2.495 178.365 175.900 -0.051 0.000 1.143 14 Y CA 0.234 58.303 58.100 -0.051 0.000 1.135 14 Y CB -0.420 37.994 38.460 -0.077 0.000 0.980 14 Y HN 0.102 nan 8.280 nan 0.000 0.499 15 L N 0.936 122.221 121.223 0.103 0.000 2.081 15 L HA -0.235 4.105 4.340 0.000 0.000 0.212 15 L C 2.486 179.377 176.870 0.037 0.000 1.080 15 L CA 1.654 56.520 54.840 0.043 0.000 0.754 15 L CB -0.662 41.404 42.059 0.012 0.000 0.893 15 L HN 0.075 nan 8.230 nan 0.000 0.433 16 R N -0.558 119.963 120.500 0.034 0.000 2.066 16 R HA -0.129 4.211 4.340 0.000 0.000 0.232 16 R C 2.159 178.480 176.300 0.035 0.000 1.131 16 R CA 1.661 57.779 56.100 0.029 0.000 0.955 16 R CB -0.206 30.106 30.300 0.020 0.000 0.851 16 R HN 0.376 nan 8.270 nan 0.000 0.432 17 I N 1.286 121.887 120.570 0.052 0.000 2.454 17 I HA -0.243 3.927 4.170 0.000 0.000 0.254 17 I C 2.184 178.318 176.117 0.030 0.000 1.156 17 I CA 1.100 62.428 61.300 0.046 0.000 1.433 17 I CB -0.706 37.336 38.000 0.070 0.000 1.082 17 I HN 0.291 nan 8.210 nan 0.000 0.432 18 L N 0.088 121.328 121.223 0.028 0.000 2.071 18 L HA -0.104 4.236 4.340 0.000 0.000 0.201 18 L C 2.363 179.242 176.870 0.014 0.000 1.076 18 L CA 0.882 55.729 54.840 0.011 0.000 0.755 18 L CB -0.487 41.573 42.059 0.003 0.000 0.915 18 L HN 0.114 nan 8.230 nan 0.000 0.445 19 E N -0.084 120.128 120.200 0.019 0.000 2.233 19 E HA -0.322 4.028 4.350 0.000 0.000 0.199 19 E C 1.865 178.477 176.600 0.020 0.000 1.004 19 E CA 1.596 58.009 56.400 0.021 0.000 0.819 19 E CB 0.028 29.743 29.700 0.025 0.000 0.738 19 E HN 0.437 nan 8.360 nan 0.000 0.478 20 E N 0.012 120.223 120.200 0.020 0.000 2.140 20 E HA -0.108 4.242 4.350 0.000 0.000 0.191 20 E C 1.790 178.400 176.600 0.017 0.000 0.973 20 E CA 0.142 56.553 56.400 0.018 0.000 0.829 20 E CB 0.145 29.855 29.700 0.018 0.000 0.781 20 E HN 0.066 nan 8.360 nan 0.000 0.466 21 L N 1.623 122.855 121.223 0.015 0.000 2.131 21 L HA -0.101 4.239 4.340 0.000 0.000 0.210 21 L C 2.176 179.057 176.870 0.018 0.000 1.092 21 L CA 1.813 56.662 54.840 0.014 0.000 0.759 21 L CB -0.537 41.526 42.059 0.007 0.000 0.903 21 L HN 0.265 nan 8.230 nan 0.000 0.435 22 E N -0.782 119.429 120.200 0.018 0.000 2.016 22 E HA -0.179 4.171 4.350 0.000 0.000 0.190 22 E C 2.222 178.837 176.600 0.025 0.000 0.985 22 E CA 1.042 57.456 56.400 0.023 0.000 0.802 22 E CB -0.145 29.568 29.700 0.021 0.000 0.762 22 E HN 0.394 nan 8.360 nan 0.000 0.448 23 A N 0.706 123.539 122.820 0.022 0.000 1.986 23 A HA -0.268 4.052 4.320 0.000 0.000 0.220 23 A C 1.994 179.590 177.584 0.020 0.000 1.171 23 A CA 1.831 53.880 52.037 0.020 0.000 0.640 23 A CB -0.562 18.449 19.000 0.019 0.000 0.811 23 A HN 0.408 nan 8.150 nan 0.000 0.451 24 Q N -2.216 117.597 119.800 0.021 0.000 2.451 24 Q HA 0.246 4.586 4.340 0.000 0.000 0.206 24 Q C 1.324 177.339 176.000 0.025 0.000 0.947 24 Q CA 0.437 56.252 55.803 0.020 0.000 0.937 24 Q CB 0.121 28.870 28.738 0.018 0.000 1.025 24 Q HN 0.909 nan 8.270 nan 0.000 0.511 25 G N 1.085 109.904 108.800 0.031 0.000 2.195 25 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 25 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 25 G C 0.330 175.264 174.900 0.057 0.000 0.984 25 G CA 0.138 45.262 45.100 0.040 0.000 0.633 25 G HN 0.457 nan 8.290 nan 0.000 0.525 26 V N 0.408 120.351 119.914 0.048 0.000 2.617 26 V HA 0.543 4.663 4.120 0.000 0.000 0.304 26 V C 1.474 177.616 176.094 0.079 0.000 1.040 26 V CA 1.379 63.714 62.300 0.057 0.000 1.149 26 V CB 1.176 33.018 31.823 0.032 0.000 0.914 26 V HN 0.627 nan 8.190 nan 0.000 0.487 27 H N 5.733 124.813 119.070 0.017 0.000 2.370 27 H HA 0.361 4.917 4.556 0.000 0.000 0.304 27 H C 1.214 176.559 175.328 0.027 0.000 1.055 27 H CA 1.270 57.330 56.048 0.019 0.000 1.373 27 H CB 0.335 30.106 29.762 0.015 0.000 1.423 27 H HN 0.729 nan 8.280 nan 0.000 0.533 28 R N -0.218 120.149 120.500 -0.222 0.000 2.803 28 R HA 0.418 4.758 4.340 0.000 0.000 0.276 28 R C -0.971 175.289 176.300 -0.067 0.000 0.978 28 R CA -0.446 55.511 56.100 -0.237 0.000 0.939 28 R CB 2.239 32.428 30.300 -0.184 0.000 1.179 28 R HN 0.276 nan 8.270 nan 0.000 0.472 29 T N -0.438 114.098 114.554 -0.030 0.000 2.838 29 T HA 0.589 4.939 4.350 0.000 0.000 0.292 29 T C -1.040 173.704 174.700 0.073 0.000 1.113 29 T CA -0.459 61.655 62.100 0.023 0.000 1.008 29 T CB 1.495 70.380 68.868 0.027 0.000 1.259 29 T HN 0.696 nan 8.240 nan 0.000 0.520 30 S N -0.169 115.578 115.700 0.079 0.000 2.732 30 S HA 0.497 4.967 4.470 0.000 0.000 0.293 30 S C 1.231 175.910 174.600 0.133 0.000 1.159 30 S CA 0.169 58.417 58.200 0.080 0.000 0.847 30 S CB 0.991 64.190 63.200 -0.002 0.000 1.169 30 S HN 0.786 nan 8.310 nan 0.000 0.501 31 S N 0.048 115.830 115.700 0.137 0.000 2.423 31 S HA -0.104 4.366 4.470 0.000 0.000 0.231 31 S C 1.244 175.867 174.600 0.038 0.000 1.014 31 S CA 1.784 60.051 58.200 0.112 0.000 0.965 31 S CB -0.795 62.467 63.200 0.103 0.000 0.785 31 S HN 0.697 nan 8.310 nan 0.000 0.495 32 E N 1.133 121.353 120.200 0.033 0.000 2.072 32 E HA -0.071 4.279 4.350 0.000 0.000 0.190 32 E C 2.131 178.743 176.600 0.020 0.000 0.982 32 E CA 1.211 57.628 56.400 0.027 0.000 0.803 32 E CB -0.382 29.331 29.700 0.023 0.000 0.755 32 E HN 0.742 nan 8.360 nan 0.000 0.453 33 Q N 0.246 120.056 119.800 0.016 0.000 2.062 33 Q HA -0.050 4.290 4.340 0.000 0.000 0.196 33 Q C 2.125 178.123 176.000 -0.003 0.000 0.967 33 Q CA 0.706 56.516 55.803 0.011 0.000 0.832 33 Q CB -0.044 28.702 28.738 0.013 0.000 0.899 33 Q HN 0.264 nan 8.270 nan 0.000 0.442 34 L N 0.269 121.474 121.223 -0.030 0.000 1.990 34 L HA -0.181 4.159 4.340 0.000 0.000 0.213 34 L C 2.465 179.297 176.870 -0.063 0.000 1.072 34 L CA 1.414 56.201 54.840 -0.089 0.000 0.755 34 L CB -0.957 40.961 42.059 -0.235 0.000 0.889 34 L HN 0.478 nan 8.230 nan 0.000 0.432 35 G N -0.703 108.063 108.800 -0.056 0.000 2.491 35 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 35 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 35 G C 1.400 176.325 174.900 0.042 0.000 1.180 35 G CA 0.960 46.065 45.100 0.008 0.000 0.774 35 G HN 0.458 nan 8.290 nan 0.000 0.562 36 E N 0.036 120.254 120.200 0.031 0.000 2.065 36 E HA -0.170 4.180 4.350 0.000 0.000 0.201 36 E C 2.514 179.136 176.600 0.036 0.000 1.016 36 E CA 1.156 57.576 56.400 0.034 0.000 0.818 36 E CB -0.273 29.442 29.700 0.025 0.000 0.749 36 E HN 0.466 nan 8.360 nan 0.000 0.453 37 L N -0.277 120.965 121.223 0.031 0.000 2.291 37 L HA -0.059 4.281 4.340 0.000 0.000 0.214 37 L C 2.096 179.000 176.870 0.056 0.000 1.120 37 L CA 0.726 55.587 54.840 0.035 0.000 0.799 37 L CB -0.063 42.013 42.059 0.028 0.000 0.925 37 L HN 0.170 nan 8.230 nan 0.000 0.446 38 A N -1.421 121.450 122.820 0.084 0.000 2.387 38 A HA 0.102 4.422 4.320 0.000 0.000 0.234 38 A C 0.812 178.464 177.584 0.112 0.000 1.253 38 A CA -0.270 51.845 52.037 0.131 0.000 0.894 38 A CB 0.013 19.174 19.000 0.269 0.000 0.963 38 A HN 0.431 nan 8.150 nan 0.000 0.508 39 Q N -0.760 119.090 119.800 0.084 0.000 2.451 39 Q HA -0.164 4.176 4.340 0.000 0.000 0.305 39 Q C -0.336 175.721 176.000 0.095 0.000 1.345 39 Q CA 0.772 56.622 55.803 0.079 0.000 0.854 39 Q CB -2.237 26.545 28.738 0.073 0.000 1.162 39 Q HN 1.195 nan 8.270 nan 0.000 0.440 40 V N -4.181 115.798 119.914 0.107 0.000 3.087 40 V HA 0.706 4.826 4.120 0.000 0.000 0.306 40 V C 0.483 176.644 176.094 0.112 0.000 1.187 40 V CA -0.499 61.874 62.300 0.122 0.000 0.999 40 V CB 1.959 33.883 31.823 0.168 0.000 1.049 40 V HN 0.313 nan 8.190 nan 0.000 0.431 41 T N 0.870 115.500 114.554 0.128 0.000 2.906 41 T HA 0.449 4.799 4.350 0.000 0.000 0.320 41 T C 1.438 176.212 174.700 0.123 0.000 1.088 41 T CA 0.440 62.624 62.100 0.140 0.000 1.120 41 T CB 1.069 70.064 68.868 0.211 0.000 1.000 41 T HN 1.819 nan 8.240 nan 0.000 0.550 42 A N 2.486 125.375 122.820 0.116 0.000 1.902 42 A HA 0.039 4.359 4.320 0.000 0.000 0.217 42 A C 1.850 179.493 177.584 0.099 0.000 1.181 42 A CA 1.472 53.559 52.037 0.084 0.000 0.623 42 A CB -1.166 17.885 19.000 0.084 0.000 0.818 42 A HN 0.960 nan 8.150 nan 0.000 0.443 43 F N 0.987 120.963 119.950 0.043 0.000 2.063 43 F HA -0.329 4.199 4.527 0.000 0.000 0.298 43 F C 2.339 178.181 175.800 0.069 0.000 1.105 43 F CA 2.656 60.685 58.000 0.048 0.000 1.215 43 F CB -0.691 38.334 39.000 0.041 0.000 0.972 43 F HN 0.354 nan 8.300 nan 0.000 0.483 44 Q N 0.507 120.204 119.800 -0.171 0.000 1.993 44 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 44 Q C 2.408 178.364 176.000 -0.074 0.000 0.984 44 Q CA 2.675 58.363 55.803 -0.192 0.000 0.837 44 Q CB -1.190 27.589 28.738 0.068 0.000 0.902 44 Q HN 0.437 nan 8.270 nan 0.000 0.423 45 V N 0.630 120.549 119.914 0.008 0.000 2.278 45 V HA -0.338 3.782 4.120 0.000 0.000 0.251 45 V C 2.399 178.452 176.094 -0.068 0.000 1.062 45 V CA 2.680 64.943 62.300 -0.062 0.000 1.038 45 V CB -0.505 31.131 31.823 -0.312 0.000 0.646 45 V HN 0.532 nan 8.190 nan 0.000 0.447 46 R N -0.465 119.999 120.500 -0.060 0.000 2.127 46 R HA -0.212 4.128 4.340 0.000 0.000 0.238 46 R C 2.499 178.771 176.300 -0.046 0.000 1.134 46 R CA 2.103 58.201 56.100 -0.003 0.000 0.975 46 R CB -0.258 30.049 30.300 0.012 0.000 0.865 46 R HN 0.657 nan 8.270 nan 0.000 0.447 47 K N -0.025 120.274 120.400 -0.168 0.000 2.167 47 K HA -0.092 4.228 4.320 0.000 0.000 0.203 47 K C 1.245 177.877 176.600 0.054 0.000 1.052 47 K CA 1.417 57.589 56.287 -0.191 0.000 0.956 47 K CB 0.189 32.419 32.500 -0.450 0.000 0.735 47 K HN 0.110 nan 8.250 nan 0.000 0.451 48 D N 1.097 121.625 120.400 0.214 0.000 2.084 48 D HA -0.157 4.483 4.640 0.000 0.000 0.196 48 D C 1.853 178.459 176.300 0.510 0.000 0.985 48 D CA 1.147 55.420 54.000 0.456 0.000 0.826 48 D CB -0.134 40.916 40.800 0.417 0.000 0.978 48 D HN 0.230 nan 8.370 nan 0.000 0.456 49 L N 0.698 122.106 121.223 0.309 0.000 2.450 49 L HA -0.102 4.238 4.340 0.000 0.000 0.224 49 L C 2.444 179.476 176.870 0.270 0.000 1.149 49 L CA 0.294 55.291 54.840 0.263 0.000 0.816 49 L CB -0.260 41.824 42.059 0.041 0.000 0.932 49 L HN -0.057 nan 8.230 nan 0.000 0.449 50 S N -0.914 114.895 115.700 0.182 0.000 2.377 50 S HA -0.120 4.350 4.470 0.000 0.000 0.223 50 S C 1.923 176.503 174.600 -0.033 0.000 1.030 50 S CA 0.676 58.894 58.200 0.029 0.000 0.970 50 S CB -0.173 62.956 63.200 -0.119 0.000 0.830 50 S HN 0.404 nan 8.310 nan 0.000 0.473 51 Y N 0.669 120.907 120.300 -0.104 0.000 2.298 51 Y HA -0.070 4.480 4.550 0.000 0.000 0.287 51 Y C 1.040 176.588 175.900 -0.586 0.000 1.164 51 Y CA 0.904 58.749 58.100 -0.424 0.000 1.229 51 Y CB -0.346 37.668 38.460 -0.743 0.000 0.977 51 Y HN 0.287 nan 8.280 nan 0.000 0.538 52 F N -1.875 118.176 119.950 0.168 0.000 3.103 52 F HA 0.630 5.157 4.527 0.000 0.000 0.165 52 F C 1.178 177.024 175.800 0.076 0.000 1.556 52 F CA -1.080 56.983 58.000 0.105 0.000 0.907 52 F CB -0.533 38.521 39.000 0.090 0.000 1.988 52 F HN -0.358 nan 8.300 nan 0.000 0.364 53 G N 0.131 109.131 108.800 0.332 0.000 2.372 53 G HA2 0.513 4.473 3.960 0.000 0.000 0.323 53 G HA3 0.513 4.473 3.960 0.000 0.000 0.323 53 G C -0.780 174.217 174.900 0.162 0.000 1.152 53 G CA -0.366 44.850 45.100 0.192 0.000 0.906 53 G HN 0.556 nan 8.290 nan 0.000 0.460 62 Y N -0.253 120.012 120.300 -0.060 0.000 2.631 62 Y HA 0.679 5.229 4.550 0.000 0.000 0.328 62 Y C 0.723 176.552 175.900 -0.120 0.000 1.118 62 Y CA -0.488 57.571 58.100 -0.069 0.000 1.206 62 Y CB 1.670 40.093 38.460 -0.061 0.000 1.337 62 Y HN 0.538 nan 8.280 nan 0.000 0.515 63 T N -1.996 112.591 114.554 0.055 0.000 2.756 63 T HA 0.316 4.666 4.350 0.000 0.000 0.290 63 T C 0.770 175.426 174.700 -0.073 0.000 0.985 63 T CA -0.703 61.318 62.100 -0.133 0.000 0.955 63 T CB 0.924 69.711 68.868 -0.135 0.000 0.930 63 T HN 0.490 nan 8.240 nan 0.000 0.451 64 V N 4.225 124.077 119.914 -0.103 0.000 2.277 64 V HA -0.176 3.944 4.120 0.000 0.000 0.255 64 V C -0.411 175.668 176.094 -0.025 0.000 1.074 64 V CA 2.078 64.348 62.300 -0.050 0.000 1.058 64 V CB -1.431 30.369 31.823 -0.039 0.000 0.656 64 V HN 0.693 nan 8.190 nan 0.000 0.449 65 P HA -0.066 nan 4.420 nan 0.000 0.216 65 P C 1.902 179.208 177.300 0.010 0.000 1.153 65 P CA 1.161 64.268 63.100 0.012 0.000 0.844 65 P CB -0.040 31.683 31.700 0.040 0.000 0.787 66 V N -0.389 119.532 119.914 0.012 0.000 2.307 66 V HA -0.184 3.936 4.120 0.000 0.000 0.245 66 V C 2.357 178.457 176.094 0.009 0.000 1.045 66 V CA 1.450 63.762 62.300 0.020 0.000 1.024 66 V CB -1.258 30.588 31.823 0.038 0.000 0.651 66 V HN 0.042 nan 8.190 nan 0.000 0.449 67 L N 0.395 121.614 121.223 -0.007 0.000 2.083 67 L HA -0.140 4.200 4.340 0.000 0.000 0.209 67 L C 2.372 179.216 176.870 -0.044 0.000 1.083 67 L CA 1.987 56.794 54.840 -0.055 0.000 0.752 67 L CB -0.900 41.071 42.059 -0.147 0.000 0.899 67 L HN 0.247 nan 8.230 nan 0.000 0.433 68 K N -0.694 119.690 120.400 -0.026 0.000 2.032 68 K HA -0.268 4.052 4.320 0.000 0.000 0.209 68 K C 2.366 178.966 176.600 -0.000 0.000 1.048 68 K CA 1.587 57.867 56.287 -0.011 0.000 0.927 68 K CB -0.132 32.367 32.500 -0.001 0.000 0.712 68 K HN 0.128 nan 8.250 nan 0.000 0.441 69 R N 1.370 121.873 120.500 0.005 0.000 2.096 69 R HA -0.088 4.252 4.340 0.000 0.000 0.235 69 R C 2.070 178.389 176.300 0.032 0.000 1.127 69 R CA 1.522 57.630 56.100 0.014 0.000 0.968 69 R CB -0.418 29.885 30.300 0.004 0.000 0.861 69 R HN 0.266 nan 8.270 nan 0.000 0.440 70 E N -0.164 120.049 120.200 0.022 0.000 2.028 70 E HA -0.127 4.223 4.350 0.000 0.000 0.191 70 E C 1.798 178.403 176.600 0.009 0.000 0.988 70 E CA 1.020 57.443 56.400 0.039 0.000 0.799 70 E CB -0.179 29.533 29.700 0.020 0.000 0.755 70 E HN 0.180 nan 8.360 nan 0.000 0.447 71 L N 1.201 122.401 121.223 -0.038 0.000 2.042 71 L HA -0.169 4.171 4.340 0.000 0.000 0.210 71 L C 2.526 179.360 176.870 -0.060 0.000 1.076 71 L CA 1.616 56.404 54.840 -0.086 0.000 0.749 71 L CB -0.515 41.510 42.059 -0.057 0.000 0.893 71 L HN 0.047 nan 8.230 nan 0.000 0.432 72 R N -2.027 118.472 120.500 -0.003 0.000 2.096 72 R HA -0.211 4.129 4.340 0.000 0.000 0.235 72 R C 2.263 178.596 176.300 0.054 0.000 1.127 72 R CA 1.296 57.411 56.100 0.025 0.000 0.968 72 R CB -0.519 29.802 30.300 0.036 0.000 0.861 72 R HN 0.426 nan 8.270 nan 0.000 0.440 73 H N 0.786 119.835 119.070 -0.035 0.000 2.389 73 H HA 0.020 4.576 4.556 0.000 0.000 0.299 73 H C 1.786 177.099 175.328 -0.027 0.000 1.081 73 H CA 1.481 57.514 56.048 -0.025 0.000 1.345 73 H CB -0.059 29.691 29.762 -0.020 0.000 1.393 73 H HN 0.075 nan 8.280 nan 0.000 0.520 74 I N -0.495 119.960 120.570 -0.192 0.000 2.179 74 I HA -0.217 3.953 4.170 0.000 0.000 0.242 74 I C 1.666 177.662 176.117 -0.201 0.000 1.088 74 I CA 0.717 61.842 61.300 -0.291 0.000 1.357 74 I CB -0.133 37.568 38.000 -0.499 0.000 1.051 74 I HN 0.222 nan 8.210 nan 0.000 0.409 75 L N 0.667 121.807 121.223 -0.138 0.000 2.549 75 L HA 0.004 4.344 4.340 0.000 0.000 0.229 75 L C 1.749 178.655 176.870 0.061 0.000 1.158 75 L CA 1.533 56.343 54.840 -0.049 0.000 0.842 75 L CB -1.024 41.015 42.059 -0.032 0.000 0.952 75 L HN 0.494 nan 8.230 nan 0.000 0.452 76 G N -1.885 106.949 108.800 0.058 0.000 2.241 76 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 76 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 76 G C 0.962 175.995 174.900 0.223 0.000 0.998 76 G CA 0.307 45.523 45.100 0.193 0.000 0.621 76 G HN 0.173 nan 8.290 nan 0.000 0.519 77 L N 2.583 123.901 121.223 0.159 0.000 2.651 77 L HA -0.039 4.301 4.340 0.000 0.000 0.236 77 L C 2.588 179.460 176.870 0.003 0.000 1.173 77 L CA 2.045 56.937 54.840 0.087 0.000 0.843 77 L CB -1.694 40.419 42.059 0.088 0.000 0.964 77 L HN 0.772 nan 8.230 nan 0.000 0.454 78 N N 1.520 120.230 118.700 0.016 0.000 2.092 78 N HA -0.173 4.567 4.740 0.000 0.000 0.189 78 N C 1.213 176.660 175.510 -0.105 0.000 1.040 78 N CA 0.268 53.315 53.050 -0.005 0.000 0.845 78 N CB -0.294 38.255 38.487 0.103 0.000 1.017 78 N HN 0.457 nan 8.380 nan 0.000 0.426 79 R N 1.101 121.475 120.500 -0.209 0.000 2.896 79 R HA 0.187 4.527 4.340 0.000 0.000 0.283 79 R C -0.178 175.893 176.300 -0.382 0.000 1.201 79 R CA -0.232 55.658 56.100 -0.349 0.000 1.178 79 R CB 0.289 30.237 30.300 -0.586 0.000 1.152 79 R HN 0.054 nan 8.270 nan 0.000 0.590 80 K N 0.640 120.812 120.400 -0.380 0.000 2.572 80 K HA 0.175 4.495 4.320 0.000 0.000 0.244 80 K C -1.420 175.047 176.600 -0.221 0.000 0.965 80 K CA -0.589 55.545 56.287 -0.255 0.000 0.943 80 K CB 0.626 33.044 32.500 -0.135 0.000 1.154 80 K HN 0.437 nan 8.250 nan 0.000 0.447 81 W N 1.679 122.874 121.300 -0.175 0.000 2.150 81 W HA 0.311 4.971 4.660 0.000 0.000 0.341 81 W C 1.094 177.635 176.519 0.036 0.000 1.276 81 W CA -0.116 57.207 57.345 -0.037 0.000 1.238 81 W CB 0.741 30.236 29.460 0.057 0.000 1.128 81 W HN 0.615 nan 8.180 nan 0.000 0.581 82 G N 2.210 111.202 108.800 0.320 0.000 2.348 82 G HA2 0.639 4.599 3.960 0.000 0.000 0.312 82 G HA3 0.639 4.599 3.960 0.000 0.000 0.312 82 G C -1.084 173.947 174.900 0.218 0.000 1.126 82 G CA -0.625 44.594 45.100 0.199 0.000 0.865 82 G HN 0.462 nan 8.290 nan 0.000 0.474 83 L N 0.318 121.628 121.223 0.146 0.000 2.267 83 L HA 0.820 5.160 4.340 0.000 0.000 0.264 83 L C 0.126 176.995 176.870 -0.001 0.000 1.021 83 L CA -0.781 54.127 54.840 0.112 0.000 0.861 83 L CB 2.412 44.563 42.059 0.153 0.000 1.443 83 L HN 0.848 nan 8.230 nan 0.000 0.475 84 C N -0.447 118.843 119.300 -0.016 0.000 3.099 84 C HA 0.497 4.957 4.460 0.000 0.000 0.357 84 C C -1.477 173.515 174.990 0.002 0.000 1.171 84 C CA -1.085 57.886 59.018 -0.078 0.000 1.129 84 C CB -0.140 27.698 27.740 0.162 0.000 1.420 84 C HN 0.614 nan 8.230 nan 0.000 0.510 85 I N 2.629 123.185 120.570 -0.023 0.000 2.389 85 I HA 0.535 4.705 4.170 0.000 0.000 0.288 85 I C -0.340 175.883 176.117 0.178 0.000 0.999 85 I CA -0.706 60.644 61.300 0.084 0.000 1.129 85 I CB 1.880 39.937 38.000 0.095 0.000 1.288 85 I HN 0.575 nan 8.210 nan 0.000 0.444 86 V N 5.864 125.870 119.914 0.153 0.000 2.318 86 V HA 0.837 4.957 4.120 0.000 0.000 0.271 86 V C 0.625 176.780 176.094 0.101 0.000 1.030 86 V CA -0.130 62.265 62.300 0.159 0.000 0.844 86 V CB 0.130 31.994 31.823 0.069 0.000 1.015 86 V HN 1.118 nan 8.190 nan 0.000 0.460 90 R N -0.781 119.709 120.500 -0.016 0.000 2.082 90 R HA -0.058 4.282 4.340 0.000 0.000 0.234 90 R C 2.636 178.911 176.300 -0.042 0.000 1.136 90 R CA 1.903 57.989 56.100 -0.025 0.000 0.935 90 R CB -0.560 29.726 30.300 -0.024 0.000 0.842 90 R HN 0.302 nan 8.270 nan 0.000 0.430 91 L N 0.406 121.592 121.223 -0.062 0.000 1.994 91 L HA -0.029 4.311 4.340 0.000 0.000 0.208 91 L C 2.221 179.013 176.870 -0.129 0.000 1.071 91 L CA 2.326 57.096 54.840 -0.116 0.000 0.745 91 L CB -1.119 40.847 42.059 -0.156 0.000 0.892 91 L HN 0.230 nan 8.230 nan 0.000 0.431 92 G N -1.550 107.190 108.800 -0.100 0.000 2.440 92 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 92 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 92 G C 1.545 176.458 174.900 0.022 0.000 1.154 92 G CA 0.967 46.038 45.100 -0.049 0.000 0.767 92 G HN 0.504 nan 8.290 nan 0.000 0.552 93 S N 1.139 116.845 115.700 0.010 0.000 2.356 93 S HA 0.003 4.473 4.470 0.000 0.000 0.223 93 S C 2.819 177.434 174.600 0.025 0.000 1.032 93 S CA 1.205 59.414 58.200 0.014 0.000 1.005 93 S CB -0.467 62.728 63.200 -0.008 0.000 0.867 93 S HN 0.594 nan 8.310 nan 0.000 0.449 94 A N 1.599 124.425 122.820 0.009 0.000 1.883 94 A HA -0.041 4.279 4.320 0.000 0.000 0.217 94 A C 2.154 179.786 177.584 0.079 0.000 1.186 94 A CA 1.253 53.304 52.037 0.023 0.000 0.624 94 A CB -0.905 18.085 19.000 -0.017 0.000 0.822 94 A HN 0.432 nan 8.150 nan 0.000 0.444 95 L N -0.786 120.472 121.223 0.059 0.000 2.043 95 L HA -0.285 4.055 4.340 0.000 0.000 0.212 95 L C 3.120 180.206 176.870 0.360 0.000 1.075 95 L CA 1.169 56.103 54.840 0.158 0.000 0.752 95 L CB -0.515 41.572 42.059 0.048 0.000 0.891 95 L HN 0.492 nan 8.230 nan 0.000 0.432 96 A N -0.083 122.895 122.820 0.263 0.000 1.873 96 A HA -0.262 4.058 4.320 0.000 0.000 0.218 96 A C 1.704 179.427 177.584 0.232 0.000 1.193 96 A CA 2.151 54.355 52.037 0.277 0.000 0.629 96 A CB -0.659 18.447 19.000 0.178 0.000 0.826 96 A HN 0.449 nan 8.150 nan 0.000 0.447 97 D N -1.839 118.663 120.400 0.170 0.000 2.371 97 D HA 0.000 4.640 4.640 0.000 0.000 0.234 97 D C -0.126 176.316 176.300 0.237 0.000 1.049 97 D CA 0.239 54.325 54.000 0.144 0.000 0.907 97 D CB -0.359 40.490 40.800 0.082 0.000 0.891 97 D HN 0.522 nan 8.370 nan 0.000 0.531 98 Y N 3.148 123.583 120.300 0.224 0.000 2.436 98 Y HA 0.214 4.764 4.550 0.000 0.000 0.343 98 Y C -1.927 174.155 175.900 0.303 0.000 1.008 98 Y CA -2.877 55.351 58.100 0.214 0.000 1.241 98 Y CB 1.087 39.648 38.460 0.167 0.000 1.153 98 Y HN -0.153 nan 8.280 nan 0.000 0.521 99 P HA 0.178 nan 4.420 nan 0.000 0.226 99 P C 0.282 177.267 177.300 -0.525 0.000 1.758 99 P CA 0.374 63.321 63.100 -0.255 0.000 0.896 99 P CB -0.106 31.516 31.700 -0.131 0.000 1.784 100 G N -1.235 107.035 108.800 -0.885 0.000 3.274 100 G HA2 0.120 4.080 3.960 0.000 0.000 0.250 100 G HA3 0.120 4.080 3.960 0.000 0.000 0.250 100 G C 0.507 175.260 174.900 -0.244 0.000 1.024 100 G CA -0.077 44.619 45.100 -0.672 0.000 0.840 100 G HN 0.069 nan 8.290 nan 0.000 0.522 101 F N 1.358 121.293 119.950 -0.024 0.000 2.050 101 F HA 0.348 4.875 4.527 0.000 0.000 0.284 101 F C 2.465 178.342 175.800 0.127 0.000 1.194 101 F CA 1.307 59.380 58.000 0.122 0.000 1.131 101 F CB -0.963 38.124 39.000 0.145 0.000 1.009 101 F HN 0.284 nan 8.300 nan 0.000 0.487 102 G N 0.566 109.576 108.800 0.349 0.000 2.677 102 G HA2 -0.418 3.542 3.960 0.000 0.000 0.321 102 G HA3 -0.418 3.542 3.960 0.000 0.000 0.321 102 G C 1.125 176.131 174.900 0.178 0.000 1.181 102 G CA 1.142 46.358 45.100 0.193 0.000 0.965 102 G HN 0.594 nan 8.290 nan 0.000 0.548 103 E N -0.330 119.956 120.200 0.143 0.000 2.592 103 E HA -0.336 4.014 4.350 0.000 0.000 0.223 103 E C 1.833 178.444 176.600 0.019 0.000 0.839 103 E CA 2.585 59.040 56.400 0.092 0.000 1.008 103 E CB -1.382 28.393 29.700 0.124 0.000 1.096 103 E HN 1.054 nan 8.360 nan 0.000 0.512 104 S N 0.003 115.644 115.700 -0.097 0.000 2.568 104 S HA 0.329 4.799 4.470 0.000 0.000 0.232 104 S C -0.449 173.819 174.600 -0.554 0.000 0.975 104 S CA -0.417 57.575 58.200 -0.346 0.000 0.949 104 S CB -0.108 62.818 63.200 -0.457 0.000 0.829 104 S HN 0.286 nan 8.310 nan 0.000 0.479 105 F N 1.846 121.943 119.950 0.245 0.000 2.577 105 F HA 0.459 4.986 4.527 0.000 0.000 0.344 105 F C 0.034 175.971 175.800 0.229 0.000 1.145 105 F CA -0.754 57.411 58.000 0.274 0.000 0.996 105 F CB 1.216 40.383 39.000 0.278 0.000 1.248 105 F HN -0.006 nan 8.300 nan 0.000 0.447 106 E N 4.300 124.652 120.200 0.255 0.000 2.176 106 E HA 0.452 4.802 4.350 0.000 0.000 0.267 106 E C -1.101 175.512 176.600 0.021 0.000 0.893 106 E CA -0.749 55.718 56.400 0.113 0.000 0.761 106 E CB 1.520 31.260 29.700 0.068 0.000 1.133 106 E HN 0.642 nan 8.360 nan 0.000 0.409 107 L N 4.825 125.963 121.223 -0.143 0.000 2.418 107 L HA 0.178 4.518 4.340 0.000 0.000 0.274 107 L C 0.884 177.644 176.870 -0.185 0.000 1.135 107 L CA 0.412 55.092 54.840 -0.267 0.000 0.870 107 L CB 0.319 42.109 42.059 -0.449 0.000 1.154 107 L HN 0.540 nan 8.230 nan 0.000 0.462 108 R N 1.931 122.312 120.500 -0.199 0.000 2.629 108 R HA 0.375 4.716 4.340 0.000 0.000 0.408 108 R C -0.158 176.050 176.300 -0.154 0.000 1.057 108 R CA -0.269 55.767 56.100 -0.106 0.000 1.119 108 R CB 1.410 31.705 30.300 -0.009 0.000 1.403 108 R HN 0.743 nan 8.270 nan 0.000 0.576 109 G N -0.008 108.499 108.800 -0.489 0.000 2.473 109 G HA2 0.425 4.385 3.960 0.000 0.000 0.298 109 G HA3 0.425 4.385 3.960 0.000 0.000 0.298 109 G C -1.711 172.554 174.900 -1.058 0.000 1.575 109 G CA -0.670 44.104 45.100 -0.544 0.000 0.846 109 G HN 0.013 nan 8.290 nan 0.000 0.585 110 F N 0.734 120.258 119.950 -0.710 0.000 2.671 110 F HA 0.694 5.221 4.527 0.000 0.000 0.332 110 F C -0.668 174.723 175.800 -0.682 0.000 1.189 110 F CA -0.952 56.791 58.000 -0.429 0.000 0.988 110 F CB 1.770 40.629 39.000 -0.236 0.000 1.258 110 F HN 0.362 nan 8.300 nan 0.000 0.471 111 F N 1.007 121.020 119.950 0.106 0.000 2.598 111 F HA 0.755 5.282 4.527 0.000 0.000 0.327 111 F C -0.206 175.611 175.800 0.029 0.000 1.057 111 F CA -0.988 57.041 58.000 0.050 0.000 0.957 111 F CB 1.631 40.622 39.000 -0.014 0.000 1.278 111 F HN 0.351 nan 8.300 nan 0.000 0.484 112 D N -0.923 119.579 120.400 0.171 0.000 2.755 112 D HA 0.246 4.886 4.640 0.000 0.000 0.277 112 D C -0.426 175.897 176.300 0.038 0.000 1.261 112 D CA -0.254 53.800 54.000 0.091 0.000 0.759 112 D CB 2.436 43.292 40.800 0.093 0.000 1.279 112 D HN 0.296 nan 8.370 nan 0.000 0.420 113 V N 0.409 120.352 119.914 0.049 0.000 2.949 113 V HA 0.009 4.129 4.120 0.000 0.000 0.245 113 V C 0.555 176.773 176.094 0.206 0.000 1.086 113 V CA 0.398 62.767 62.300 0.116 0.000 1.097 113 V CB -0.161 31.706 31.823 0.074 0.000 0.762 113 V HN 0.525 nan 8.190 nan 0.000 0.470 114 D N 2.453 122.926 120.400 0.122 0.000 2.433 114 D HA -0.019 4.621 4.640 0.000 0.000 0.274 114 D C -0.901 175.457 176.300 0.097 0.000 1.344 114 D CA -1.172 52.883 54.000 0.091 0.000 0.989 114 D CB 1.023 41.859 40.800 0.059 0.000 1.116 114 D HN 0.205 nan 8.370 nan 0.000 0.533 115 P HA -0.196 nan 4.420 nan 0.000 0.220 115 P C 0.825 178.140 177.300 0.024 0.000 1.144 115 P CA 0.883 64.005 63.100 0.037 0.000 0.800 115 P CB 0.401 32.104 31.700 0.004 0.000 0.772 116 E N -0.500 119.715 120.200 0.025 0.000 2.489 116 E HA 0.028 4.378 4.350 0.000 0.000 0.193 116 E C 1.751 178.359 176.600 0.014 0.000 1.057 116 E CA 0.439 56.847 56.400 0.014 0.000 0.866 116 E CB -0.210 29.497 29.700 0.010 0.000 0.916 116 E HN 0.161 nan 8.360 nan 0.000 0.500 117 K N -1.067 119.350 120.400 0.028 0.000 2.399 117 K HA 0.191 4.511 4.320 0.000 0.000 0.196 117 K C -0.127 176.488 176.600 0.025 0.000 1.117 117 K CA 0.007 56.307 56.287 0.022 0.000 0.965 117 K CB 1.025 33.544 32.500 0.032 0.000 0.983 117 K HN -0.108 nan 8.250 nan 0.000 0.531 118 V N 1.456 121.401 119.914 0.051 0.000 2.617 118 V HA 0.024 4.144 4.120 0.000 0.000 0.304 118 V C 1.308 177.412 176.094 0.017 0.000 1.040 118 V CA 1.598 63.933 62.300 0.058 0.000 1.149 118 V CB 0.445 32.319 31.823 0.086 0.000 0.914 118 V HN 0.782 nan 8.190 nan 0.000 0.487 119 G N 4.121 112.922 108.800 0.001 0.000 2.232 119 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 119 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 119 G C 0.492 175.369 174.900 -0.038 0.000 0.996 119 G CA 0.161 45.251 45.100 -0.017 0.000 0.626 119 G HN 0.799 nan 8.290 nan 0.000 0.509 120 R N 1.908 122.381 120.500 -0.044 0.000 2.504 120 R HA 0.312 4.652 4.340 0.000 0.000 0.291 120 R C -2.345 173.893 176.300 -0.102 0.000 0.974 120 R CA -0.568 55.492 56.100 -0.066 0.000 1.077 120 R CB 0.200 30.460 30.300 -0.067 0.000 0.926 120 R HN 0.110 nan 8.270 nan 0.000 0.407 121 P HA 0.024 nan 4.420 nan 0.000 0.269 121 P C -1.228 175.968 177.300 -0.173 0.000 1.252 121 P CA -0.013 63.017 63.100 -0.117 0.000 0.780 121 P CB 0.906 32.557 31.700 -0.082 0.000 0.829 122 V N 5.532 125.284 119.914 -0.270 0.000 2.495 122 V HA 0.321 4.441 4.120 0.000 0.000 0.298 122 V C 0.623 176.484 176.094 -0.389 0.000 1.031 122 V CA -1.019 61.034 62.300 -0.410 0.000 0.871 122 V CB 1.275 32.636 31.823 -0.770 0.000 0.988 122 V HN 0.623 nan 8.190 nan 0.000 0.432 123 R N 3.435 123.773 120.500 -0.270 0.000 2.544 123 R HA -0.253 4.087 4.340 0.000 0.000 0.227 123 R C 1.038 177.270 176.300 -0.113 0.000 0.776 123 R CA 0.764 56.767 56.100 -0.161 0.000 0.538 123 R CB -2.173 28.049 30.300 -0.130 0.000 1.265 123 R HN 1.651 nan 8.270 nan 0.000 0.528 124 G N -0.430 108.314 108.800 -0.092 0.000 2.530 124 G HA2 -0.418 3.542 3.960 0.000 0.000 0.247 124 G HA3 -0.418 3.542 3.960 0.000 0.000 0.247 124 G C 0.779 175.648 174.900 -0.051 0.000 1.067 124 G CA 0.705 45.772 45.100 -0.055 0.000 0.650 124 G HN 1.012 nan 8.290 nan 0.000 0.531 125 G N -1.033 107.726 108.800 -0.068 0.000 2.803 125 G HA2 0.595 4.555 3.960 0.000 0.000 0.177 125 G HA3 0.595 4.555 3.960 0.000 0.000 0.177 125 G C 0.018 174.860 174.900 -0.097 0.000 1.629 125 G CA 1.282 46.367 45.100 -0.025 0.000 1.077 125 G HN 1.845 nan 8.290 nan 0.000 0.556 126 V N -1.181 118.670 119.914 -0.105 0.000 2.915 126 V HA 0.269 4.389 4.120 0.000 0.000 0.273 126 V C -0.972 175.062 176.094 -0.099 0.000 1.538 126 V CA -0.948 61.278 62.300 -0.123 0.000 0.946 126 V CB 1.358 33.141 31.823 -0.066 0.000 1.183 126 V HN 0.651 nan 8.190 nan 0.000 0.446 127 I N 6.141 126.639 120.570 -0.121 0.000 2.691 127 I HA 0.102 4.272 4.170 0.000 0.000 0.288 127 I C 1.089 177.181 176.117 -0.042 0.000 1.143 127 I CA 0.581 61.839 61.300 -0.070 0.000 1.364 127 I CB -0.023 37.949 38.000 -0.047 0.000 1.435 127 I HN 0.689 nan 8.210 nan 0.000 0.551 128 E N 4.392 124.529 120.200 -0.105 0.000 2.620 128 E HA 0.139 4.489 4.350 0.000 0.000 0.255 128 E C -0.271 176.406 176.600 0.129 0.000 1.346 128 E CA -0.544 55.847 56.400 -0.015 0.000 1.013 128 E CB 0.779 30.425 29.700 -0.089 0.000 1.131 128 E HN 0.507 nan 8.360 nan 0.000 0.608 129 H N -0.973 118.174 119.070 0.129 0.000 3.188 129 H HA 0.221 4.777 4.556 0.000 0.000 0.204 129 H C 0.385 175.886 175.328 0.288 0.000 1.565 129 H CA -0.176 55.965 56.048 0.155 0.000 1.695 129 H CB 0.565 30.391 29.762 0.106 0.000 1.392 129 H HN 0.167 nan 8.280 nan 0.000 0.965 130 V N -0.144 119.456 119.914 -0.524 0.000 3.612 130 V HA 0.058 4.178 4.120 0.000 0.000 0.268 130 V C 0.650 176.671 176.094 -0.121 0.000 1.365 130 V CA 0.730 62.877 62.300 -0.255 0.000 1.044 130 V CB 0.119 31.715 31.823 -0.378 0.000 0.820 130 V HN 0.664 nan 8.190 nan 0.000 0.444 131 D N 0.257 120.681 120.400 0.040 0.000 2.310 131 D HA -0.045 4.595 4.640 0.000 0.000 0.212 131 D C 1.716 178.072 176.300 0.093 0.000 0.965 131 D CA 0.736 54.812 54.000 0.125 0.000 0.879 131 D CB 0.136 41.091 40.800 0.259 0.000 0.921 131 D HN 0.243 nan 8.370 nan 0.000 0.510 132 L N 0.231 121.532 121.223 0.129 0.000 2.558 132 L HA 0.122 4.462 4.340 0.000 0.000 0.225 132 L C 1.897 178.798 176.870 0.052 0.000 1.128 132 L CA 0.407 55.317 54.840 0.116 0.000 0.868 132 L CB -0.656 41.512 42.059 0.181 0.000 1.006 132 L HN 0.181 nan 8.230 nan 0.000 0.454 133 L N 1.179 122.361 121.223 -0.067 0.000 2.034 133 L HA -0.235 4.105 4.340 0.000 0.000 0.217 133 L C -0.051 176.752 176.870 -0.111 0.000 1.077 133 L CA 1.987 56.689 54.840 -0.231 0.000 0.769 133 L CB -1.938 39.902 42.059 -0.365 0.000 0.890 133 L HN 0.250 nan 8.230 nan 0.000 0.435 134 P HA -0.164 nan 4.420 nan 0.000 0.220 134 P C 1.107 178.403 177.300 -0.006 0.000 1.148 134 P CA 1.411 64.492 63.100 -0.032 0.000 0.803 134 P CB 0.152 31.840 31.700 -0.020 0.000 0.782 135 Q N -1.068 118.739 119.800 0.013 0.000 2.349 135 Q HA 0.088 4.428 4.340 0.000 0.000 0.209 135 Q C 2.319 178.345 176.000 0.043 0.000 0.920 135 Q CA 0.813 56.634 55.803 0.030 0.000 0.901 135 Q CB -0.198 28.564 28.738 0.040 0.000 1.021 135 Q HN 0.119 nan 8.270 nan 0.000 0.519 136 R N -0.208 120.329 120.500 0.061 0.000 2.153 136 R HA 0.088 4.428 4.340 0.000 0.000 0.218 136 R C 1.931 178.278 176.300 0.078 0.000 1.072 136 R CA 0.559 56.721 56.100 0.102 0.000 0.990 136 R CB -0.547 29.884 30.300 0.218 0.000 0.889 136 R HN 0.148 nan 8.270 nan 0.000 0.452 137 V N 2.700 122.627 119.914 0.021 0.000 2.231 137 V HA -0.046 4.074 4.120 0.000 0.000 0.240 137 V C -1.584 174.526 176.094 0.027 0.000 1.039 137 V CA 0.862 63.166 62.300 0.007 0.000 0.998 137 V CB -1.243 30.549 31.823 -0.051 0.000 0.639 137 V HN 0.193 nan 8.190 nan 0.000 0.451 138 P HA -0.001 nan 4.420 nan 0.000 0.258 138 P C 0.794 178.112 177.300 0.030 0.000 1.172 138 P CA 2.060 65.176 63.100 0.025 0.000 0.762 138 P CB 0.177 31.888 31.700 0.017 0.000 0.764 139 G N 4.429 113.249 108.800 0.033 0.000 2.268 139 G HA2 -0.305 3.655 3.960 0.000 0.000 0.240 139 G HA3 -0.305 3.655 3.960 0.000 0.000 0.240 139 G C 1.138 176.057 174.900 0.031 0.000 1.010 139 G CA 0.254 45.369 45.100 0.025 0.000 0.618 139 G HN 0.550 nan 8.290 nan 0.000 0.516 140 R N -0.599 119.928 120.500 0.045 0.000 2.194 140 R HA 0.522 4.862 4.340 0.000 0.000 0.194 140 R C 0.728 177.073 176.300 0.075 0.000 0.985 140 R CA 0.607 56.739 56.100 0.053 0.000 1.104 140 R CB 0.721 31.055 30.300 0.057 0.000 1.092 140 R HN 0.414 nan 8.270 nan 0.000 0.555 141 I N 0.805 121.426 120.570 0.084 0.000 2.545 141 I HA 0.195 4.365 4.170 0.000 0.000 0.292 141 I C -0.234 175.953 176.117 0.116 0.000 1.040 141 I CA -0.317 61.046 61.300 0.104 0.000 1.068 141 I CB 2.554 40.607 38.000 0.089 0.000 1.251 141 I HN -0.035 nan 8.210 nan 0.000 0.424 142 E N 3.955 124.260 120.200 0.175 0.000 2.414 142 E HA 0.381 4.731 4.350 0.000 0.000 0.208 142 E C -0.284 176.377 176.600 0.102 0.000 0.820 142 E CA 0.261 56.772 56.400 0.184 0.000 1.143 142 E CB 0.909 30.839 29.700 0.385 0.000 1.150 142 E HN 0.397 nan 8.360 nan 0.000 0.540 143 I N 1.224 121.856 120.570 0.104 0.000 2.404 143 I HA 0.582 4.752 4.170 0.000 0.000 0.293 143 I C -0.738 175.407 176.117 0.047 0.000 0.992 143 I CA -1.129 60.189 61.300 0.031 0.000 1.149 143 I CB 1.789 39.786 38.000 -0.005 0.000 1.315 143 I HN -0.047 nan 8.210 nan 0.000 0.446 144 A N 7.505 130.339 122.820 0.023 0.000 2.331 144 A HA 0.723 5.043 4.320 0.000 0.000 0.320 144 A C -0.704 176.927 177.584 0.078 0.000 1.138 144 A CA -0.570 51.493 52.037 0.042 0.000 0.790 144 A CB 0.973 19.977 19.000 0.006 0.000 1.206 144 A HN 0.697 nan 8.150 nan 0.000 0.470 145 L N 3.301 124.603 121.223 0.131 0.000 2.282 145 L HA 0.226 4.566 4.340 0.000 0.000 0.287 145 L C -0.442 176.544 176.870 0.194 0.000 1.075 145 L CA -0.674 54.308 54.840 0.236 0.000 0.839 145 L CB 0.776 42.995 42.059 0.268 0.000 1.219 145 L HN 0.633 nan 8.230 nan 0.000 0.434 146 L N 5.159 126.511 121.223 0.216 0.000 2.433 146 L HA 0.161 4.502 4.340 0.000 0.000 0.284 146 L C 0.699 177.684 176.870 0.191 0.000 1.120 146 L CA 0.508 55.441 54.840 0.154 0.000 0.879 146 L CB 0.380 42.502 42.059 0.106 0.000 1.232 146 L HN 0.606 nan 8.230 nan 0.000 0.454 147 T N 2.558 117.159 114.554 0.077 0.000 3.444 147 T HA 0.553 4.903 4.350 0.000 0.000 0.265 147 T C -0.236 174.474 174.700 0.016 0.000 1.537 147 T CA -0.304 61.795 62.100 -0.001 0.000 1.530 147 T CB -0.250 68.514 68.868 -0.172 0.000 0.958 147 T HN 0.355 nan 8.240 nan 0.000 0.684 148 V N -2.084 117.856 119.914 0.044 0.000 3.001 148 V HA 0.834 4.954 4.120 0.000 0.000 0.314 148 V C -2.908 173.208 176.094 0.037 0.000 1.099 148 V CA -3.253 59.068 62.300 0.034 0.000 0.989 148 V CB 1.064 32.907 31.823 0.032 0.000 1.040 148 V HN 0.160 nan 8.190 nan 0.000 0.434 149 P HA 0.101 nan 4.420 nan 0.000 0.266 149 P C 0.840 178.157 177.300 0.029 0.000 1.186 149 P CA 0.239 63.356 63.100 0.029 0.000 0.767 149 P CB 0.440 32.154 31.700 0.023 0.000 0.820 150 R N 3.485 124.002 120.500 0.029 0.000 2.136 150 R HA -0.271 4.069 4.340 0.000 0.000 0.242 150 R C 1.934 178.245 176.300 0.018 0.000 1.131 150 R CA 2.415 58.530 56.100 0.025 0.000 0.937 150 R CB -0.638 29.675 30.300 0.021 0.000 0.863 150 R HN 0.600 nan 8.270 nan 0.000 0.435 151 E N 0.288 120.498 120.200 0.016 0.000 2.169 151 E HA -0.290 4.060 4.350 0.000 0.000 0.202 151 E C 1.685 178.292 176.600 0.012 0.000 1.016 151 E CA 1.726 58.133 56.400 0.013 0.000 0.817 151 E CB -0.473 29.235 29.700 0.013 0.000 0.736 151 E HN 0.567 nan 8.360 nan 0.000 0.462 152 A N 2.163 124.992 122.820 0.015 0.000 1.849 152 A HA 0.299 4.619 4.320 0.000 0.000 0.214 152 A C 2.491 180.081 177.584 0.010 0.000 1.269 152 A CA 2.378 54.423 52.037 0.013 0.000 0.605 152 A CB -1.147 17.862 19.000 0.015 0.000 0.937 152 A HN 0.485 nan 8.150 nan 0.000 0.461 153 A N -0.944 121.885 122.820 0.015 0.000 2.042 153 A HA -0.538 3.782 4.320 0.000 0.000 0.322 153 A C 1.975 179.561 177.584 0.004 0.000 4.743 153 A CA 3.919 55.965 52.037 0.015 0.000 1.021 153 A CB -1.648 17.364 19.000 0.019 0.000 0.497 153 A HN 0.832 nan 8.150 nan 0.000 0.441 154 Q N -0.952 118.848 119.800 0.001 0.000 2.133 154 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 154 Q C 1.940 177.935 176.000 -0.008 0.000 0.991 154 Q CA 2.955 58.755 55.803 -0.005 0.000 0.867 154 Q CB -0.275 28.460 28.738 -0.005 0.000 0.911 154 Q HN 0.716 nan 8.270 nan 0.000 0.417 155 K N -0.635 119.762 120.400 -0.006 0.000 2.103 155 K HA 0.086 4.406 4.320 0.000 0.000 0.204 155 K C 1.748 178.339 176.600 -0.016 0.000 1.052 155 K CA 1.134 57.416 56.287 -0.008 0.000 0.945 155 K CB -0.609 31.889 32.500 -0.004 0.000 0.722 155 K HN 0.292 nan 8.250 nan 0.000 0.443 156 A N 0.770 123.582 122.820 -0.014 0.000 1.841 156 A HA -0.140 4.180 4.320 0.000 0.000 0.216 156 A C 2.375 179.939 177.584 -0.032 0.000 1.199 156 A CA 2.312 54.335 52.037 -0.023 0.000 0.621 156 A CB -1.396 17.598 19.000 -0.009 0.000 0.835 156 A HN 0.353 nan 8.150 nan 0.000 0.445 157 A N -0.162 122.645 122.820 -0.022 0.000 1.958 157 A HA -0.298 4.022 4.320 0.000 0.000 0.221 157 A C 1.735 179.300 177.584 -0.032 0.000 1.178 157 A CA 2.347 54.368 52.037 -0.027 0.000 0.642 157 A CB -0.914 18.075 19.000 -0.019 0.000 0.816 157 A HN 0.521 nan 8.150 nan 0.000 0.453 158 D N -0.088 120.296 120.400 -0.027 0.000 2.116 158 D HA -0.162 4.478 4.640 0.000 0.000 0.193 158 D C 1.925 178.205 176.300 -0.034 0.000 0.998 158 D CA 1.324 55.309 54.000 -0.026 0.000 0.836 158 D CB -0.356 40.432 40.800 -0.019 0.000 0.951 158 D HN 0.509 nan 8.370 nan 0.000 0.449 159 L N -0.270 120.926 121.223 -0.045 0.000 1.948 159 L HA -0.182 4.158 4.340 0.000 0.000 0.212 159 L C 2.396 179.220 176.870 -0.075 0.000 1.074 159 L CA 0.445 55.248 54.840 -0.061 0.000 0.753 159 L CB -0.629 41.382 42.059 -0.080 0.000 0.888 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 L N -0.231 120.936 121.223 -0.092 0.000 2.095 160 L HA -0.320 4.020 4.340 0.000 0.000 0.229 160 L C 2.483 179.312 176.870 -0.068 0.000 1.097 160 L CA 1.751 56.531 54.840 -0.099 0.000 0.813 160 L CB -0.878 41.133 42.059 -0.081 0.000 0.907 160 L HN 0.022 nan 8.230 nan 0.000 0.445 161 V N -0.832 119.053 119.914 -0.048 0.000 2.255 161 V HA -0.350 3.770 4.120 0.000 0.000 0.247 161 V C 2.648 178.723 176.094 -0.032 0.000 1.051 161 V CA 1.898 64.178 62.300 -0.033 0.000 1.018 161 V CB -0.998 30.809 31.823 -0.025 0.000 0.641 161 V HN 0.621 nan 8.190 nan 0.000 0.445 162 A N -0.271 122.529 122.820 -0.034 0.000 1.986 162 A HA -0.173 4.147 4.320 0.000 0.000 0.220 162 A C 2.280 179.844 177.584 -0.034 0.000 1.171 162 A CA 2.118 54.138 52.037 -0.029 0.000 0.640 162 A CB -0.731 18.252 19.000 -0.029 0.000 0.811 162 A HN 0.663 nan 8.150 nan 0.000 0.451 163 A N -1.741 121.046 122.820 -0.054 0.000 2.168 163 A HA 0.372 4.692 4.320 0.000 0.000 0.215 163 A C 1.751 179.309 177.584 -0.043 0.000 1.152 163 A CA 1.323 53.321 52.037 -0.064 0.000 0.716 163 A CB -0.983 17.946 19.000 -0.119 0.000 0.794 163 A HN 2.028 nan 8.150 nan 0.000 0.465 164 G N -1.263 107.519 108.800 -0.030 0.000 2.203 164 G HA2 -0.166 3.794 3.960 0.000 0.000 0.231 164 G HA3 -0.166 3.794 3.960 0.000 0.000 0.231 164 G C -0.056 174.842 174.900 -0.004 0.000 1.058 164 G CA 0.078 45.171 45.100 -0.011 0.000 0.781 164 G HN 0.561 nan 8.290 nan 0.000 0.496 165 I N -0.533 120.026 120.570 -0.018 0.000 2.575 165 I HA 0.547 4.717 4.170 0.000 0.000 0.285 165 I C 1.358 177.479 176.117 0.008 0.000 1.085 165 I CA -0.400 60.895 61.300 -0.009 0.000 1.403 165 I CB 1.215 39.196 38.000 -0.033 0.000 1.409 165 I HN 0.050 nan 8.210 nan 0.000 0.557 166 K N 3.716 124.134 120.400 0.029 0.000 2.211 166 K HA 0.391 4.711 4.320 0.000 0.000 0.201 166 K C 0.197 176.788 176.600 -0.015 0.000 1.052 166 K CA 0.628 56.937 56.287 0.036 0.000 0.973 166 K CB 0.140 32.707 32.500 0.111 0.000 0.766 166 K HN 0.785 nan 8.250 nan 0.000 0.466 167 G N -0.478 108.296 108.800 -0.043 0.000 2.703 167 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 167 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 167 G C -1.555 173.302 174.900 -0.071 0.000 1.451 167 G CA -0.707 44.345 45.100 -0.080 0.000 0.869 167 G HN -0.011 nan 8.290 nan 0.000 0.516 168 I N 1.026 121.553 120.570 -0.071 0.000 2.465 168 I HA 0.329 4.499 4.170 0.000 0.000 0.291 168 I C -0.920 175.152 176.117 -0.074 0.000 1.014 168 I CA -0.903 60.367 61.300 -0.051 0.000 1.093 168 I CB 2.271 40.252 38.000 -0.032 0.000 1.267 168 I HN 0.299 nan 8.210 nan 0.000 0.431 169 L N 6.898 128.088 121.223 -0.056 0.000 2.288 169 L HA 0.380 4.720 4.340 0.000 0.000 0.283 169 L C -0.186 176.633 176.870 -0.086 0.000 1.072 169 L CA -0.076 54.690 54.840 -0.122 0.000 0.862 169 L CB 0.103 42.104 42.059 -0.098 0.000 1.245 169 L HN 0.468 nan 8.230 nan 0.000 0.432 170 N N 3.304 121.921 118.700 -0.140 0.000 2.430 170 N HA 0.153 4.893 4.740 0.000 0.000 0.265 170 N C 0.161 175.574 175.510 -0.162 0.000 1.100 170 N CA 0.261 53.272 53.050 -0.064 0.000 0.961 170 N CB 0.459 38.910 38.487 -0.059 0.000 1.075 170 N HN 0.442 nan 8.380 nan 0.000 0.478 171 F N 1.400 121.341 119.950 -0.015 0.000 2.694 171 F HA 0.411 4.938 4.527 0.000 0.000 0.292 171 F C 1.376 177.177 175.800 0.001 0.000 1.121 171 F CA -0.264 57.734 58.000 -0.004 0.000 1.352 171 F CB -0.220 38.787 39.000 0.011 0.000 1.107 171 F HN 0.465 nan 8.300 nan 0.000 0.597 172 A N 2.998 125.923 122.820 0.174 0.000 2.524 172 A HA 0.192 4.512 4.320 0.000 0.000 0.250 172 A C -2.032 175.582 177.584 0.049 0.000 1.078 172 A CA -0.923 51.172 52.037 0.097 0.000 0.761 172 A CB -0.738 18.302 19.000 0.068 0.000 1.012 172 A HN 0.007 nan 8.150 nan 0.000 0.500 173 P HA 0.283 nan 4.420 nan 0.000 0.244 173 P C -0.805 176.496 177.300 0.001 0.000 1.769 173 P CA 0.196 63.303 63.100 0.010 0.000 1.102 173 P CB -0.574 31.135 31.700 0.015 0.000 1.937 174 V N -0.051 119.860 119.914 -0.006 0.000 2.950 174 V HA 0.274 4.394 4.120 0.000 0.000 0.295 174 V C -0.581 175.502 176.094 -0.019 0.000 1.297 174 V CA -1.215 61.079 62.300 -0.010 0.000 0.962 174 V CB 1.738 33.560 31.823 -0.001 0.000 1.081 174 V HN 0.008 nan 8.190 nan 0.000 0.432 175 V N 6.105 126.004 119.914 -0.024 0.000 2.372 175 V HA 0.460 4.580 4.120 0.000 0.000 0.261 175 V C 0.334 176.414 176.094 -0.024 0.000 1.055 175 V CA -0.034 62.248 62.300 -0.030 0.000 0.930 175 V CB 0.155 31.958 31.823 -0.033 0.000 1.031 175 V HN 0.784 nan 8.190 nan 0.000 0.479 176 L N 5.978 127.186 121.223 -0.025 0.000 2.482 176 L HA 0.352 4.692 4.340 0.000 0.000 0.273 176 L C 0.549 177.406 176.870 -0.022 0.000 1.228 176 L CA 0.067 54.894 54.840 -0.021 0.000 0.827 176 L CB 0.188 42.234 42.059 -0.022 0.000 1.099 176 L HN 0.523 nan 8.230 nan 0.000 0.494 177 E N 2.545 122.734 120.200 -0.019 0.000 2.376 177 E HA 0.321 4.671 4.350 0.000 0.000 0.236 177 E C -1.010 175.579 176.600 -0.018 0.000 0.962 177 E CA -0.178 56.211 56.400 -0.018 0.000 0.768 177 E CB 1.503 31.194 29.700 -0.015 0.000 1.236 177 E HN 0.395 nan 8.360 nan 0.000 0.431 178 V N 0.052 119.954 119.914 -0.021 0.000 2.680 178 V HA 0.634 4.754 4.120 0.000 0.000 0.309 178 V C -2.122 173.960 176.094 -0.019 0.000 1.052 178 V CA -2.220 60.068 62.300 -0.020 0.000 0.908 178 V CB 1.437 33.245 31.823 -0.024 0.000 1.001 178 V HN 0.252 nan 8.190 nan 0.000 0.431 179 P HA 0.043 nan 4.420 nan 0.000 0.270 179 P C 0.622 177.914 177.300 -0.013 0.000 1.216 179 P CA -0.040 63.052 63.100 -0.013 0.000 0.788 179 P CB 0.587 32.281 31.700 -0.010 0.000 0.883 180 K N 0.619 121.013 120.400 -0.011 0.000 2.211 180 K HA -0.146 4.175 4.320 0.000 0.000 0.203 180 K C 1.077 177.673 176.600 -0.007 0.000 1.050 180 K CA 1.311 57.591 56.287 -0.011 0.000 0.945 180 K CB -0.315 32.180 32.500 -0.008 0.000 0.732 180 K HN 0.208 nan 8.250 nan 0.000 0.451 181 E N 1.148 121.346 120.200 -0.003 0.000 2.472 181 E HA -0.023 4.327 4.350 0.000 0.000 0.200 181 E C -0.220 176.381 176.600 0.000 0.000 1.046 181 E CA 0.452 56.853 56.400 0.003 0.000 0.871 181 E CB 0.097 29.801 29.700 0.007 0.000 0.806 181 E HN 0.121 nan 8.360 nan 0.000 0.533 182 V N 0.796 120.704 119.914 -0.010 0.000 2.409 182 V HA 0.615 4.735 4.120 0.000 0.000 0.291 182 V C 0.062 176.137 176.094 -0.032 0.000 1.020 182 V CA -1.190 61.099 62.300 -0.019 0.000 0.848 182 V CB 1.416 33.227 31.823 -0.021 0.000 0.990 182 V HN 0.103 nan 8.190 nan 0.000 0.430 183 A N 4.756 127.549 122.820 -0.044 0.000 2.354 183 A HA 0.815 5.135 4.320 0.000 0.000 0.269 183 A C -0.404 177.135 177.584 -0.075 0.000 1.109 183 A CA -0.341 51.660 52.037 -0.061 0.000 0.800 183 A CB 0.937 19.890 19.000 -0.078 0.000 1.045 183 A HN 0.753 nan 8.150 nan 0.000 0.489 184 V N 1.418 121.286 119.914 -0.077 0.000 2.789 184 V HA 0.647 4.767 4.120 0.000 0.000 0.311 184 V C -0.646 175.385 176.094 -0.105 0.000 1.073 184 V CA -0.509 61.740 62.300 -0.085 0.000 0.921 184 V CB 1.963 33.745 31.823 -0.068 0.000 1.009 184 V HN 1.037 nan 8.190 nan 0.000 0.426 185 E N 2.681 122.803 120.200 -0.130 0.000 2.290 185 E HA 0.440 4.790 4.350 0.000 0.000 0.274 185 E C -1.249 175.237 176.600 -0.190 0.000 0.889 185 E CA -0.491 55.815 56.400 -0.156 0.000 0.760 185 E CB 1.477 31.070 29.700 -0.179 0.000 1.206 185 E HN 0.659 nan 8.360 nan 0.000 0.419 186 N N 2.518 121.107 118.700 -0.185 0.000 2.479 186 N HA 0.371 5.111 4.740 0.000 0.000 0.285 186 N C -0.941 174.401 175.510 -0.282 0.000 1.075 186 N CA -0.371 52.550 53.050 -0.214 0.000 0.967 186 N CB 1.732 40.127 38.487 -0.153 0.000 1.137 186 N HN 0.195 nan 8.380 nan 0.000 0.472 187 V N 1.367 121.037 119.914 -0.406 0.000 2.513 187 V HA 0.459 4.579 4.120 0.000 0.000 0.299 187 V C -0.213 175.717 176.094 -0.274 0.000 1.035 187 V CA -0.639 61.388 62.300 -0.454 0.000 0.889 187 V CB 1.917 33.166 31.823 -0.955 0.000 0.988 187 V HN 0.543 nan 8.190 nan 0.000 0.440 188 D N 1.600 121.894 120.400 -0.178 0.000 2.837 188 D HA 0.349 4.989 4.640 0.000 0.000 0.220 188 D C 0.042 176.285 176.300 -0.094 0.000 1.236 188 D CA -0.425 53.484 54.000 -0.151 0.000 0.838 188 D CB 2.409 43.071 40.800 -0.231 0.000 1.647 188 D HN 0.427 nan 8.370 nan 0.000 0.486 189 F N 0.755 120.691 119.950 -0.023 0.000 2.619 189 F HA 0.246 4.773 4.527 0.000 0.000 0.293 189 F C 1.791 177.584 175.800 -0.012 0.000 1.119 189 F CA -0.064 57.927 58.000 -0.015 0.000 1.445 189 F CB -0.498 38.501 39.000 -0.002 0.000 1.119 189 F HN 0.223 nan 8.300 nan 0.000 0.573 190 L N 1.594 122.224 121.223 -0.987 0.000 2.011 190 L HA -0.365 3.975 4.340 0.000 0.000 0.225 190 L C 3.001 179.744 176.870 -0.213 0.000 1.084 190 L CA 1.921 56.375 54.840 -0.643 0.000 0.791 190 L CB -1.362 40.358 42.059 -0.566 0.000 0.898 190 L HN 0.402 nan 8.230 nan 0.000 0.440 191 A N 0.094 122.816 122.820 -0.163 0.000 1.917 191 A HA -0.192 4.128 4.320 0.000 0.000 0.219 191 A C 2.378 179.955 177.584 -0.012 0.000 1.182 191 A CA 2.011 54.001 52.037 -0.079 0.000 0.633 191 A CB -1.361 17.592 19.000 -0.078 0.000 0.819 191 A HN 0.530 nan 8.150 nan 0.000 0.448 192 G N -0.689 108.126 108.800 0.025 0.000 2.448 192 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 192 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 192 G C 1.532 176.492 174.900 0.101 0.000 1.127 192 G CA 0.859 46.005 45.100 0.077 0.000 0.766 192 G HN 0.437 nan 8.290 nan 0.000 0.552 193 L N 0.431 121.719 121.223 0.108 0.000 2.017 193 L HA -0.106 4.234 4.340 0.000 0.000 0.208 193 L C 3.136 180.057 176.870 0.084 0.000 1.073 193 L CA 1.803 56.713 54.840 0.117 0.000 0.745 193 L CB -0.412 41.726 42.059 0.132 0.000 0.894 193 L HN 0.228 nan 8.230 nan 0.000 0.432 194 T N -1.306 113.280 114.554 0.053 0.000 2.857 194 T HA -0.142 4.208 4.350 0.000 0.000 0.266 194 T C 1.935 176.690 174.700 0.092 0.000 1.048 194 T CA 0.757 62.888 62.100 0.052 0.000 1.139 194 T CB -0.145 68.728 68.868 0.008 0.000 0.874 194 T HN 0.263 nan 8.240 nan 0.000 0.455 195 R N 0.182 120.738 120.500 0.093 0.000 2.120 195 R HA -0.010 4.330 4.340 0.000 0.000 0.234 195 R C 2.260 178.696 176.300 0.227 0.000 1.123 195 R CA 0.817 57.010 56.100 0.156 0.000 0.975 195 R CB -0.447 29.946 30.300 0.156 0.000 0.866 195 R HN 0.245 nan 8.270 nan 0.000 0.446 196 L N 0.277 121.598 121.223 0.164 0.000 2.023 196 L HA -0.120 4.220 4.340 0.000 0.000 0.205 196 L C 2.341 179.289 176.870 0.131 0.000 1.073 196 L CA 1.829 56.758 54.840 0.149 0.000 0.745 196 L CB -0.930 41.195 42.059 0.111 0.000 0.900 196 L HN -0.005 nan 8.230 nan 0.000 0.435 197 S N -0.922 114.843 115.700 0.108 0.000 2.369 197 S HA -0.336 4.134 4.470 0.000 0.000 0.225 197 S C 2.132 176.770 174.600 0.064 0.000 1.043 197 S CA 2.132 60.378 58.200 0.076 0.000 1.074 197 S CB -0.847 62.395 63.200 0.070 0.000 0.962 197 S HN 0.508 nan 8.310 nan 0.000 0.433 198 F N 2.163 122.090 119.950 -0.038 0.000 2.161 198 F HA -0.000 4.527 4.527 0.000 0.000 0.300 198 F C 2.277 178.041 175.800 -0.059 0.000 1.089 198 F CA 1.371 59.304 58.000 -0.111 0.000 1.282 198 F CB -0.795 38.062 39.000 -0.239 0.000 1.010 198 F HN 0.287 nan 8.300 nan 0.000 0.485 199 A N 0.454 123.360 122.820 0.144 0.000 1.969 199 A HA -0.106 4.214 4.320 0.000 0.000 0.218 199 A C 2.230 179.872 177.584 0.097 0.000 1.169 199 A CA 1.764 53.983 52.037 0.304 0.000 0.635 199 A CB -1.093 18.186 19.000 0.466 0.000 0.810 199 A HN 0.525 nan 8.150 nan 0.000 0.445 200 I N -0.916 119.667 120.570 0.021 0.000 2.286 200 I HA -0.177 3.993 4.170 0.000 0.000 0.245 200 I C 1.543 177.622 176.117 -0.064 0.000 1.104 200 I CA 0.781 62.079 61.300 -0.004 0.000 1.397 200 I CB -0.237 37.766 38.000 0.004 0.000 1.072 200 I HN 0.173 nan 8.210 nan 0.000 0.417 201 L N 0.322 121.456 121.223 -0.149 0.000 2.610 201 L HA -0.032 4.308 4.340 0.000 0.000 0.232 201 L C 0.017 176.746 176.870 -0.235 0.000 1.149 201 L CA 1.259 55.991 54.840 -0.181 0.000 0.872 201 L CB -1.027 40.906 42.059 -0.210 0.000 0.992 201 L HN 0.211 nan 8.230 nan 0.000 0.447 202 N N -1.501 117.044 118.700 -0.258 0.000 2.765 202 N HA 0.193 4.933 4.740 0.000 0.000 0.277 202 N C -2.034 173.501 175.510 0.042 0.000 1.750 202 N CA -0.833 52.111 53.050 -0.176 0.000 0.827 202 N CB 0.892 39.124 38.487 -0.427 0.000 1.200 202 N HN -0.135 nan 8.380 nan 0.000 0.494 203 P HA -0.195 nan 4.420 nan 0.000 0.219 203 P C 1.331 178.674 177.300 0.073 0.000 1.146 203 P CA 1.030 64.161 63.100 0.052 0.000 0.808 203 P CB 0.457 32.170 31.700 0.021 0.000 0.779 204 K N -1.002 119.449 120.400 0.084 0.000 1.973 204 K HA -0.188 4.132 4.320 0.000 0.000 0.212 204 K C 1.910 178.603 176.600 0.155 0.000 1.047 204 K CA 1.551 57.896 56.287 0.097 0.000 0.937 204 K CB -1.241 31.315 32.500 0.094 0.000 0.721 204 K HN 0.024 nan 8.250 nan 0.000 0.440 205 W N 2.364 123.675 121.300 0.018 0.000 2.317 205 W HA -0.187 4.473 4.660 -0.000 0.000 0.318 205 W C 1.001 177.558 176.519 0.063 0.000 1.227 205 W CA 1.676 59.062 57.345 0.068 0.000 1.269 205 W CB -0.402 29.143 29.460 0.142 0.000 1.155 205 W HN 0.030 nan 8.180 nan 0.000 0.484 206 R N 0.000 120.541 120.500 0.068 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 55.980 56.100 -0.200 0.000 0.921 206 R CB 0.000 30.317 30.300 0.028 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535