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 3ikv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVPEAAISR LITYLRILEE LEAQGVHRTS SEQLGELAQV TAFQVRKDLS DATA SEQUENCE YFGSYGTRGV GYTVPVLKRE LRHILGLNRK WGLCIVGMGD LGSALADYPG DATA SEQUENCE FGESFELRGF FDVDPEKVGR PVRGGVIEHV DLLPQRVPGR IEIALLTVPR DATA SEQUENCE EAAQKAADLL VAAGIKGILN FAPVVLEVPK EVAVENVDFL AGLTRLSFAI DATA SEQUENCE LNPKWR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.186 121.557 120.400 -0.048 0.000 5.464 2 K HA -0.041 4.282 4.320 0.006 0.000 0.546 2 K C -0.906 175.544 176.600 -0.250 0.000 1.400 2 K CA 0.666 56.881 56.287 -0.121 0.000 1.316 2 K CB -1.660 30.797 32.500 -0.071 0.000 1.861 2 K HN 0.590 nan 8.250 nan 0.000 0.307 3 V N 3.033 122.690 119.914 -0.428 0.000 2.843 3 V HA -0.045 4.078 4.120 0.006 0.000 0.305 3 V C -1.392 174.429 176.094 -0.456 0.000 1.120 3 V CA -0.682 61.176 62.300 -0.736 0.000 1.254 3 V CB -0.163 31.380 31.823 -0.466 0.000 0.901 3 V HN 0.548 nan 8.190 nan 0.000 0.503 4 P HA 0.178 nan 4.420 nan 0.000 0.278 4 P C 0.858 178.069 177.300 -0.149 0.000 1.238 4 P CA -0.383 62.591 63.100 -0.210 0.000 0.794 4 P CB 0.696 32.322 31.700 -0.122 0.000 0.955 5 E N 2.554 122.699 120.200 -0.093 0.000 2.160 5 E HA -0.253 4.101 4.350 0.006 0.000 0.195 5 E C 1.447 178.013 176.600 -0.056 0.000 0.991 5 E CA 1.457 57.816 56.400 -0.069 0.000 0.810 5 E CB -0.249 29.418 29.700 -0.054 0.000 0.742 5 E HN 0.466 nan 8.360 nan 0.000 0.466 6 A N 0.935 123.728 122.820 -0.045 0.000 1.969 6 A HA 0.033 4.357 4.320 0.006 0.000 0.218 6 A C 2.351 179.920 177.584 -0.026 0.000 1.169 6 A CA 1.416 53.436 52.037 -0.028 0.000 0.635 6 A CB -0.535 18.461 19.000 -0.006 0.000 0.810 6 A HN 0.433 nan 8.150 nan 0.000 0.445 7 A N 0.206 123.013 122.820 -0.022 0.000 1.897 7 A HA 0.003 4.327 4.320 0.006 0.000 0.215 7 A C 1.944 179.525 177.584 -0.005 0.000 1.181 7 A CA 1.399 53.449 52.037 0.021 0.000 0.620 7 A CB -0.458 18.561 19.000 0.031 0.000 0.821 7 A HN 0.369 nan 8.150 nan 0.000 0.443 8 I N 0.414 120.973 120.570 -0.018 0.000 2.194 8 I HA -0.211 3.962 4.170 0.006 0.000 0.246 8 I C 2.571 178.656 176.117 -0.054 0.000 1.093 8 I CA 1.764 63.059 61.300 -0.008 0.000 1.355 8 I CB -1.594 36.399 38.000 -0.012 0.000 1.046 8 I HN 0.219 nan 8.210 nan 0.000 0.413 9 S N 0.192 115.849 115.700 -0.071 0.000 2.382 9 S HA -0.136 4.338 4.470 0.006 0.000 0.228 9 S C 2.090 176.589 174.600 -0.168 0.000 1.027 9 S CA 1.085 59.229 58.200 -0.093 0.000 0.991 9 S CB -0.113 63.042 63.200 -0.074 0.000 0.823 9 S HN 0.406 nan 8.310 nan 0.000 0.469 10 R N 0.573 120.935 120.500 -0.230 0.000 2.092 10 R HA 0.059 4.402 4.340 0.006 0.000 0.231 10 R C 2.228 178.003 176.300 -0.874 0.000 1.119 10 R CA 0.922 56.709 56.100 -0.522 0.000 0.970 10 R CB -0.490 29.544 30.300 -0.444 0.000 0.864 10 R HN 0.368 nan 8.270 nan 0.000 0.440 11 L N 0.556 121.520 121.223 -0.431 0.000 2.042 11 L HA -0.233 4.110 4.340 0.006 0.000 0.210 11 L C 2.401 179.190 176.870 -0.136 0.000 1.076 11 L CA 1.412 56.148 54.840 -0.172 0.000 0.749 11 L CB -0.529 41.522 42.059 -0.012 0.000 0.893 11 L HN 0.208 nan 8.230 nan 0.000 0.432 12 I N -0.510 119.982 120.570 -0.130 0.000 2.208 12 I HA -0.301 3.873 4.170 0.006 0.000 0.245 12 I C 2.541 178.620 176.117 -0.063 0.000 1.097 12 I CA 1.663 62.927 61.300 -0.061 0.000 1.363 12 I CB -0.527 37.445 38.000 -0.048 0.000 1.051 12 I HN 0.285 nan 8.210 nan 0.000 0.413 13 T N -0.004 114.458 114.554 -0.153 0.000 2.708 13 T HA -0.187 4.166 4.350 0.006 0.000 0.266 13 T C 1.788 176.500 174.700 0.021 0.000 1.037 13 T CA 1.432 63.474 62.100 -0.095 0.000 1.146 13 T CB -0.392 68.381 68.868 -0.158 0.000 0.865 13 T HN 0.173 nan 8.240 nan 0.000 0.435 14 Y N 1.267 121.579 120.300 0.020 0.000 2.114 14 Y HA -0.076 4.477 4.550 0.006 0.000 0.282 14 Y C 2.292 178.198 175.900 0.010 0.000 1.165 14 Y CA -0.027 58.081 58.100 0.013 0.000 1.148 14 Y CB -1.371 37.084 38.460 -0.007 0.000 0.972 14 Y HN 0.111 nan 8.280 nan 0.000 0.504 15 L N 0.735 122.053 121.223 0.158 0.000 2.017 15 L HA -0.183 4.161 4.340 0.006 0.000 0.208 15 L C 2.286 179.206 176.870 0.083 0.000 1.073 15 L CA 1.711 56.608 54.840 0.094 0.000 0.745 15 L CB -0.810 41.286 42.059 0.063 0.000 0.894 15 L HN 0.068 nan 8.230 nan 0.000 0.432 16 R N -0.634 119.911 120.500 0.074 0.000 2.127 16 R HA -0.152 4.191 4.340 0.006 0.000 0.238 16 R C 2.264 178.607 176.300 0.073 0.000 1.134 16 R CA 1.855 57.995 56.100 0.067 0.000 0.975 16 R CB -0.449 29.885 30.300 0.055 0.000 0.865 16 R HN 0.455 nan 8.270 nan 0.000 0.447 17 I N 0.447 121.072 120.570 0.092 0.000 2.233 17 I HA -0.260 3.913 4.170 0.006 0.000 0.243 17 I C 2.099 178.264 176.117 0.080 0.000 1.093 17 I CA 1.126 62.481 61.300 0.092 0.000 1.380 17 I CB -0.203 37.871 38.000 0.124 0.000 1.067 17 I HN 0.125 nan 8.210 nan 0.000 0.413 18 L N 0.261 121.534 121.223 0.084 0.000 2.079 18 L HA -0.216 4.128 4.340 0.006 0.000 0.210 18 L C 2.626 179.532 176.870 0.061 0.000 1.081 18 L CA 1.190 56.071 54.840 0.069 0.000 0.752 18 L CB -0.744 41.352 42.059 0.060 0.000 0.896 18 L HN 0.278 nan 8.230 nan 0.000 0.433 19 E N 0.194 120.430 120.200 0.061 0.000 2.085 19 E HA -0.281 4.072 4.350 0.006 0.000 0.194 19 E C 2.022 178.653 176.600 0.050 0.000 0.994 19 E CA 1.378 57.811 56.400 0.054 0.000 0.801 19 E CB -0.085 29.648 29.700 0.056 0.000 0.743 19 E HN 0.549 nan 8.360 nan 0.000 0.453 20 E N 0.354 120.585 120.200 0.052 0.000 2.208 20 E HA -0.091 4.262 4.350 0.006 0.000 0.193 20 E C 2.209 178.837 176.600 0.046 0.000 0.988 20 E CA 0.296 56.724 56.400 0.047 0.000 0.828 20 E CB 0.079 29.808 29.700 0.048 0.000 0.763 20 E HN 0.157 nan 8.360 nan 0.000 0.478 21 L N 0.510 121.764 121.223 0.052 0.000 2.131 21 L HA -0.079 4.264 4.340 0.006 0.000 0.206 21 L C 2.623 179.526 176.870 0.054 0.000 1.087 21 L CA 1.042 55.914 54.840 0.052 0.000 0.767 21 L CB -0.339 41.755 42.059 0.058 0.000 0.917 21 L HN 0.208 nan 8.230 nan 0.000 0.441 22 E N 0.701 120.935 120.200 0.056 0.000 2.110 22 E HA -0.249 4.105 4.350 0.006 0.000 0.193 22 E C 2.171 178.796 176.600 0.041 0.000 0.988 22 E CA 1.205 57.638 56.400 0.055 0.000 0.804 22 E CB 0.046 29.777 29.700 0.053 0.000 0.745 22 E HN 0.462 nan 8.360 nan 0.000 0.458 23 A N 0.535 123.377 122.820 0.037 0.000 2.015 23 A HA -0.169 4.154 4.320 0.006 0.000 0.219 23 A C 1.881 179.481 177.584 0.026 0.000 1.163 23 A CA 1.151 53.205 52.037 0.029 0.000 0.646 23 A CB -0.235 18.782 19.000 0.028 0.000 0.806 23 A HN 0.311 nan 8.150 nan 0.000 0.448 24 Q N -1.914 117.904 119.800 0.031 0.000 2.425 24 Q HA 0.260 4.603 4.340 0.006 0.000 0.204 24 Q C 1.259 177.276 176.000 0.028 0.000 0.933 24 Q CA 0.416 56.236 55.803 0.028 0.000 0.939 24 Q CB 0.217 28.974 28.738 0.031 0.000 1.044 24 Q HN 0.833 nan 8.270 nan 0.000 0.513 25 G N 0.436 109.255 108.800 0.032 0.000 2.195 25 G HA2 -0.257 3.707 3.960 0.006 0.000 0.246 25 G HA3 -0.257 3.707 3.960 0.006 0.000 0.246 25 G C 0.275 175.206 174.900 0.052 0.000 0.984 25 G CA -0.002 45.115 45.100 0.029 0.000 0.633 25 G HN 0.212 nan 8.290 nan 0.000 0.525 26 V N 1.607 121.558 119.914 0.062 0.000 2.557 26 V HA 0.144 4.268 4.120 0.006 0.000 0.301 26 V C 1.628 177.804 176.094 0.137 0.000 1.026 26 V CA 1.128 63.477 62.300 0.081 0.000 1.137 26 V CB 1.181 33.041 31.823 0.061 0.000 0.917 26 V HN 0.493 nan 8.190 nan 0.000 0.484 27 H N 5.205 124.284 119.070 0.016 0.000 2.557 27 H HA 0.270 4.829 4.556 0.005 0.000 0.281 27 H C 0.472 175.813 175.328 0.022 0.000 0.990 27 H CA -0.153 55.905 56.048 0.017 0.000 1.278 27 H CB 0.611 30.379 29.762 0.011 0.000 1.451 27 H HN 0.411 nan 8.280 nan 0.000 0.516 28 R N 1.181 121.665 120.500 -0.027 0.000 2.480 28 R HA 0.246 4.589 4.340 0.006 0.000 0.306 28 R C -0.516 175.762 176.300 -0.037 0.000 0.958 28 R CA -0.226 55.815 56.100 -0.099 0.000 0.861 28 R CB 2.018 32.253 30.300 -0.107 0.000 1.171 28 R HN 0.153 nan 8.270 nan 0.000 0.445 29 T N -0.061 114.480 114.554 -0.022 0.000 2.768 29 T HA 0.687 5.040 4.350 0.006 0.000 0.268 29 T C -0.561 174.085 174.700 -0.090 0.000 0.969 29 T CA -0.314 61.786 62.100 -0.001 0.000 1.008 29 T CB 1.070 69.983 68.868 0.075 0.000 1.371 29 T HN 0.697 nan 8.240 nan 0.000 0.587 30 S N -0.806 114.845 115.700 -0.081 0.000 2.611 30 S HA 0.354 4.828 4.470 0.006 0.000 0.268 30 S C 1.054 175.591 174.600 -0.104 0.000 1.156 30 S CA 0.160 58.180 58.200 -0.301 0.000 0.817 30 S CB 0.771 63.834 63.200 -0.227 0.000 1.122 30 S HN 0.991 nan 8.310 nan 0.000 0.466 31 S N 0.653 116.256 115.700 -0.163 0.000 2.399 31 S HA -0.160 4.314 4.470 0.006 0.000 0.231 31 S C 1.431 176.039 174.600 0.012 0.000 1.022 31 S CA 1.300 59.538 58.200 0.064 0.000 0.983 31 S CB -0.810 62.421 63.200 0.053 0.000 0.803 31 S HN 0.818 nan 8.310 nan 0.000 0.480 32 E N 1.473 121.661 120.200 -0.020 0.000 2.158 32 E HA -0.138 4.215 4.350 0.006 0.000 0.191 32 E C 2.179 178.785 176.600 0.010 0.000 0.982 32 E CA 0.864 57.266 56.400 0.003 0.000 0.823 32 E CB -0.590 29.107 29.700 -0.005 0.000 0.766 32 E HN 0.793 nan 8.360 nan 0.000 0.468 33 Q N 0.968 120.767 119.800 -0.001 0.000 2.083 33 Q HA -0.032 4.311 4.340 0.006 0.000 0.198 33 Q C 2.439 178.459 176.000 0.033 0.000 0.969 33 Q CA 0.638 56.450 55.803 0.014 0.000 0.838 33 Q CB 0.026 28.767 28.738 0.006 0.000 0.900 33 Q HN 0.259 nan 8.270 nan 0.000 0.436 34 L N -0.062 121.179 121.223 0.030 0.000 2.046 34 L HA -0.098 4.246 4.340 0.006 0.000 0.208 34 L C 2.458 179.353 176.870 0.041 0.000 1.077 34 L CA 1.125 55.975 54.840 0.016 0.000 0.747 34 L CB -0.768 41.242 42.059 -0.081 0.000 0.896 34 L HN 0.401 nan 8.230 nan 0.000 0.432 35 G N -0.540 108.281 108.800 0.035 0.000 2.421 35 G HA2 -0.287 3.676 3.960 0.006 0.000 0.216 35 G HA3 -0.287 3.676 3.960 0.006 0.000 0.216 35 G C 1.467 176.423 174.900 0.092 0.000 1.171 35 G CA 0.749 45.899 45.100 0.084 0.000 0.775 35 G HN 0.405 nan 8.290 nan 0.000 0.543 36 E N -0.025 120.215 120.200 0.066 0.000 2.051 36 E HA -0.071 4.282 4.350 0.006 0.000 0.192 36 E C 2.558 179.198 176.600 0.066 0.000 0.991 36 E CA 0.634 57.069 56.400 0.058 0.000 0.799 36 E CB -0.205 29.520 29.700 0.042 0.000 0.748 36 E HN 0.440 nan 8.360 nan 0.000 0.449 37 L N -0.004 121.261 121.223 0.071 0.000 2.191 37 L HA -0.135 4.208 4.340 0.006 0.000 0.212 37 L C 2.221 179.149 176.870 0.096 0.000 1.103 37 L CA 1.056 55.942 54.840 0.076 0.000 0.769 37 L CB -0.171 41.935 42.059 0.077 0.000 0.908 37 L HN 0.180 nan 8.230 nan 0.000 0.438 38 A N -1.596 121.304 122.820 0.133 0.000 2.348 38 A HA 0.088 4.412 4.320 0.006 0.000 0.224 38 A C 0.827 178.483 177.584 0.119 0.000 1.227 38 A CA -0.213 51.917 52.037 0.155 0.000 0.885 38 A CB 0.052 19.233 19.000 0.300 0.000 0.933 38 A HN 0.460 nan 8.150 nan 0.000 0.506 39 Q N -0.910 118.949 119.800 0.099 0.000 2.470 39 Q HA -0.148 4.196 4.340 0.006 0.000 0.294 39 Q C -0.293 175.758 176.000 0.086 0.000 1.356 39 Q CA 0.622 56.471 55.803 0.076 0.000 0.805 39 Q CB -2.473 26.298 28.738 0.054 0.000 1.157 39 Q HN 1.166 nan 8.270 nan 0.000 0.431 40 V N -4.530 115.452 119.914 0.113 0.000 3.159 40 V HA 0.799 4.922 4.120 0.006 0.000 0.308 40 V C 0.547 176.713 176.094 0.119 0.000 1.190 40 V CA -0.472 61.902 62.300 0.123 0.000 1.037 40 V CB 1.905 33.833 31.823 0.174 0.000 1.060 40 V HN 0.324 nan 8.190 nan 0.000 0.437 41 T N -0.410 114.219 114.554 0.125 0.000 2.856 41 T HA 0.508 4.862 4.350 0.006 0.000 0.306 41 T C 1.295 176.083 174.700 0.146 0.000 1.062 41 T CA 0.381 62.558 62.100 0.129 0.000 1.083 41 T CB 1.151 70.109 68.868 0.150 0.000 0.984 41 T HN 1.829 nan 8.240 nan 0.000 0.542 42 A N 1.306 124.204 122.820 0.131 0.000 2.066 42 A HA 0.121 4.445 4.320 0.006 0.000 0.218 42 A C 1.811 179.469 177.584 0.123 0.000 1.157 42 A CA 0.666 52.763 52.037 0.100 0.000 0.670 42 A CB -1.040 18.003 19.000 0.072 0.000 0.804 42 A HN 0.894 nan 8.150 nan 0.000 0.453 43 F N 0.473 120.443 119.950 0.034 0.000 2.146 43 F HA -0.161 4.369 4.527 0.005 0.000 0.298 43 F C 2.424 178.255 175.800 0.051 0.000 1.096 43 F CA 2.138 60.158 58.000 0.033 0.000 1.275 43 F CB -0.180 38.835 39.000 0.025 0.000 1.008 43 F HN 0.318 nan 8.300 nan 0.000 0.480 44 Q N 0.512 120.486 119.800 0.291 0.000 2.096 44 Q HA -0.154 4.189 4.340 0.006 0.000 0.204 44 Q C 2.043 178.135 176.000 0.152 0.000 0.982 44 Q CA 2.461 58.402 55.803 0.229 0.000 0.850 44 Q CB -0.808 28.072 28.738 0.237 0.000 0.901 44 Q HN 0.343 nan 8.270 nan 0.000 0.422 45 V N 0.764 120.742 119.914 0.106 0.000 2.295 45 V HA -0.275 3.848 4.120 0.006 0.000 0.246 45 V C 2.391 178.462 176.094 -0.038 0.000 1.049 45 V CA 2.325 64.616 62.300 -0.015 0.000 1.024 45 V CB -0.577 31.156 31.823 -0.149 0.000 0.648 45 V HN 0.374 nan 8.190 nan 0.000 0.447 46 R N 0.132 120.596 120.500 -0.060 0.000 2.096 46 R HA -0.197 4.147 4.340 0.006 0.000 0.235 46 R C 2.386 178.588 176.300 -0.163 0.000 1.127 46 R CA 1.634 57.675 56.100 -0.098 0.000 0.968 46 R CB -0.335 29.858 30.300 -0.178 0.000 0.861 46 R HN 0.409 nan 8.270 nan 0.000 0.440 47 K N 1.142 121.408 120.400 -0.225 0.000 2.057 47 K HA -0.137 4.186 4.320 0.006 0.000 0.206 47 K C 1.469 178.016 176.600 -0.088 0.000 1.050 47 K CA 1.723 57.870 56.287 -0.233 0.000 0.935 47 K CB -0.035 32.366 32.500 -0.165 0.000 0.715 47 K HN 0.018 nan 8.250 nan 0.000 0.439 48 D N 0.387 120.883 120.400 0.159 0.000 2.144 48 D HA -0.133 4.511 4.640 0.006 0.000 0.199 48 D C 1.806 178.378 176.300 0.454 0.000 0.984 48 D CA 1.161 55.415 54.000 0.424 0.000 0.834 48 D CB 0.010 41.091 40.800 0.469 0.000 0.955 48 D HN 0.266 nan 8.370 nan 0.000 0.465 49 L N 0.375 121.735 121.223 0.228 0.000 2.313 49 L HA -0.046 4.297 4.340 0.006 0.000 0.214 49 L C 2.475 179.473 176.870 0.214 0.000 1.119 49 L CA 0.284 55.260 54.840 0.225 0.000 0.809 49 L CB -0.265 41.784 42.059 -0.017 0.000 0.933 49 L HN -0.057 nan 8.230 nan 0.000 0.449 50 S N -0.171 115.530 115.700 0.002 0.000 2.383 50 S HA -0.213 4.261 4.470 0.006 0.000 0.229 50 S C 1.928 176.434 174.600 -0.156 0.000 1.030 50 S CA 1.215 59.333 58.200 -0.136 0.000 1.002 50 S CB -0.331 62.677 63.200 -0.320 0.000 0.829 50 S HN 0.471 nan 8.310 nan 0.000 0.467 51 Y N 0.165 120.416 120.300 -0.082 0.000 2.651 51 Y HA 0.073 4.627 4.550 0.006 0.000 0.293 51 Y C 0.105 175.639 175.900 -0.610 0.000 1.151 51 Y CA 0.175 58.051 58.100 -0.374 0.000 1.362 51 Y CB -0.338 37.778 38.460 -0.574 0.000 0.973 51 Y HN 0.188 nan 8.280 nan 0.000 0.561 52 F N -0.397 119.628 119.950 0.124 0.000 2.467 52 F HA 0.530 5.060 4.527 0.005 0.000 0.336 52 F C 0.870 176.699 175.800 0.048 0.000 1.123 52 F CA -1.717 56.336 58.000 0.089 0.000 0.964 52 F CB 0.952 40.004 39.000 0.087 0.000 1.136 52 F HN -0.203 nan 8.300 nan 0.000 0.447 53 G N 1.419 110.327 108.800 0.181 0.000 2.432 53 G HA2 0.423 4.387 3.960 0.006 0.000 0.239 53 G HA3 0.423 4.387 3.960 0.006 0.000 0.239 53 G C -0.535 174.440 174.900 0.125 0.000 1.291 53 G CA -0.271 44.897 45.100 0.114 0.000 0.863 53 G HN 0.744 nan 8.290 nan 0.000 0.560 54 S N 0.894 116.649 115.700 0.092 0.000 2.569 54 S HA 0.324 4.798 4.470 0.006 0.000 0.280 54 S C 0.435 175.101 174.600 0.110 0.000 1.111 54 S CA -0.820 57.444 58.200 0.108 0.000 0.887 54 S CB 1.421 64.679 63.200 0.096 0.000 1.095 54 S HN 0.634 nan 8.310 nan 0.000 0.476 55 Y N 2.703 123.018 120.300 0.025 0.000 2.097 55 Y HA 0.098 4.651 4.550 0.006 0.000 0.282 55 Y C 1.343 177.251 175.900 0.014 0.000 1.152 55 Y CA 2.327 60.437 58.100 0.017 0.000 1.136 55 Y CB -0.685 37.783 38.460 0.014 0.000 0.975 55 Y HN 0.982 nan 8.280 nan 0.000 0.498 56 G N -1.703 107.145 108.800 0.079 0.000 3.175 56 G HA2 0.290 4.253 3.960 0.006 0.000 0.153 56 G HA3 0.290 4.253 3.960 0.006 0.000 0.153 56 G C -0.899 174.005 174.900 0.007 0.000 1.216 56 G CA -0.279 44.809 45.100 -0.019 0.000 0.943 56 G HN 0.020 nan 8.290 nan 0.000 0.611 57 T N 0.631 115.194 114.554 0.015 0.000 2.889 57 T HA 0.427 4.781 4.350 0.006 0.000 0.291 57 T C 0.402 175.124 174.700 0.037 0.000 0.995 57 T CA -0.138 61.970 62.100 0.013 0.000 1.092 57 T CB 0.971 69.841 68.868 0.002 0.000 0.954 57 T HN 0.389 nan 8.240 nan 0.000 0.506 58 R N 1.383 121.907 120.500 0.040 0.000 2.582 58 R HA 0.478 4.821 4.340 0.006 0.000 0.271 58 R C 0.528 176.869 176.300 0.068 0.000 1.078 58 R CA 0.683 56.829 56.100 0.076 0.000 1.127 58 R CB 0.373 30.723 30.300 0.084 0.000 1.038 58 R HN 0.921 nan 8.270 nan 0.000 0.500 59 G N 1.639 110.498 108.800 0.097 0.000 3.026 59 G HA2 -0.146 3.818 3.960 0.006 0.000 0.252 59 G HA3 -0.146 3.818 3.960 0.006 0.000 0.252 59 G C -0.258 174.578 174.900 -0.107 0.000 1.070 59 G CA -0.284 44.816 45.100 -0.001 0.000 1.183 59 G HN 0.459 nan 8.290 nan 0.000 0.571 60 V N 0.143 119.960 119.914 -0.161 0.000 2.743 60 V HA 0.808 4.931 4.120 0.006 0.000 0.237 60 V C 1.694 177.628 176.094 -0.267 0.000 1.113 60 V CA 1.964 64.171 62.300 -0.156 0.000 1.141 60 V CB 0.491 32.255 31.823 -0.099 0.000 0.873 60 V HN 1.807 nan 8.190 nan 0.000 0.486 61 G N -1.674 106.895 108.800 -0.385 0.000 2.495 61 G HA2 0.534 4.498 3.960 0.006 0.000 0.294 61 G HA3 0.534 4.498 3.960 0.006 0.000 0.294 61 G C -2.263 172.325 174.900 -0.520 0.000 1.397 61 G CA -0.577 44.208 45.100 -0.525 0.000 0.790 61 G HN 0.037 nan 8.290 nan 0.000 0.486 62 Y N -0.660 119.596 120.300 -0.074 0.000 2.485 62 Y HA 0.590 5.143 4.550 0.006 0.000 0.345 62 Y C 0.382 176.215 175.900 -0.111 0.000 0.998 62 Y CA -0.992 57.060 58.100 -0.080 0.000 1.059 62 Y CB 2.710 41.127 38.460 -0.072 0.000 1.234 62 Y HN 0.365 nan 8.280 nan 0.000 0.461 63 T N 2.516 117.091 114.554 0.034 0.000 2.727 63 T HA 0.106 4.459 4.350 0.006 0.000 0.298 63 T C 1.288 175.967 174.700 -0.035 0.000 0.942 63 T CA -0.393 61.632 62.100 -0.124 0.000 0.997 63 T CB 0.828 69.590 68.868 -0.177 0.000 0.917 63 T HN 0.580 nan 8.240 nan 0.000 0.487 64 V N 6.738 126.640 119.914 -0.020 0.000 2.233 64 V HA -0.251 3.872 4.120 0.006 0.000 0.256 64 V C -0.374 175.751 176.094 0.051 0.000 1.069 64 V CA 2.098 64.425 62.300 0.045 0.000 1.054 64 V CB -1.552 30.319 31.823 0.081 0.000 0.664 64 V HN 0.681 nan 8.190 nan 0.000 0.453 65 P HA -0.132 nan 4.420 nan 0.000 0.215 65 P C 1.855 179.177 177.300 0.038 0.000 1.157 65 P CA 1.700 64.844 63.100 0.072 0.000 0.874 65 P CB -0.135 31.635 31.700 0.117 0.000 0.790 66 V N -0.627 119.303 119.914 0.027 0.000 2.358 66 V HA -0.192 3.932 4.120 0.006 0.000 0.246 66 V C 2.429 178.517 176.094 -0.011 0.000 1.047 66 V CA 1.427 63.732 62.300 0.007 0.000 1.035 66 V CB -1.182 30.645 31.823 0.005 0.000 0.658 66 V HN 0.123 nan 8.190 nan 0.000 0.452 67 L N -0.043 121.170 121.223 -0.017 0.000 2.056 67 L HA -0.164 4.179 4.340 0.006 0.000 0.207 67 L C 2.692 179.535 176.870 -0.045 0.000 1.078 67 L CA 1.816 56.618 54.840 -0.064 0.000 0.749 67 L CB -0.446 41.558 42.059 -0.092 0.000 0.901 67 L HN 0.358 nan 8.230 nan 0.000 0.433 68 K N 0.268 120.663 120.400 -0.008 0.000 2.009 68 K HA -0.284 4.040 4.320 0.006 0.000 0.210 68 K C 2.222 178.826 176.600 0.006 0.000 1.049 68 K CA 1.757 58.049 56.287 0.008 0.000 0.929 68 K CB -0.194 32.323 32.500 0.027 0.000 0.714 68 K HN 0.226 nan 8.250 nan 0.000 0.440 69 R N 0.941 121.445 120.500 0.006 0.000 2.080 69 R HA -0.182 4.162 4.340 0.006 0.000 0.236 69 R C 2.292 178.600 176.300 0.013 0.000 1.137 69 R CA 2.030 58.136 56.100 0.009 0.000 0.943 69 R CB -0.253 30.045 30.300 -0.003 0.000 0.846 69 R HN 0.341 nan 8.270 nan 0.000 0.431 70 E N 0.373 120.565 120.200 -0.013 0.000 2.049 70 E HA -0.235 4.119 4.350 0.006 0.000 0.198 70 E C 2.096 178.673 176.600 -0.038 0.000 1.007 70 E CA 1.778 58.165 56.400 -0.022 0.000 0.809 70 E CB -0.134 29.529 29.700 -0.061 0.000 0.749 70 E HN 0.400 nan 8.360 nan 0.000 0.450 71 L N 0.021 121.199 121.223 -0.075 0.000 2.083 71 L HA -0.167 4.177 4.340 0.006 0.000 0.209 71 L C 2.772 179.618 176.870 -0.040 0.000 1.083 71 L CA 1.098 55.877 54.840 -0.102 0.000 0.752 71 L CB -0.419 41.601 42.059 -0.064 0.000 0.899 71 L HN 0.093 nan 8.230 nan 0.000 0.433 72 R N -0.913 119.593 120.500 0.010 0.000 2.081 72 R HA -0.195 4.149 4.340 0.006 0.000 0.235 72 R C 2.336 178.669 176.300 0.055 0.000 1.131 72 R CA 1.498 57.620 56.100 0.037 0.000 0.960 72 R CB -0.501 29.825 30.300 0.044 0.000 0.856 72 R HN 0.358 nan 8.270 nan 0.000 0.436 73 H N 0.748 119.803 119.070 -0.024 0.000 2.387 73 H HA -0.010 4.549 4.556 0.006 0.000 0.299 73 H C 1.827 177.155 175.328 -0.000 0.000 1.090 73 H CA 1.622 57.663 56.048 -0.011 0.000 1.332 73 H CB -0.045 29.707 29.762 -0.017 0.000 1.386 73 H HN 0.081 nan 8.280 nan 0.000 0.516 74 I N -0.092 120.432 120.570 -0.077 0.000 2.252 74 I HA -0.224 3.949 4.170 0.006 0.000 0.245 74 I C 1.748 177.825 176.117 -0.067 0.000 1.102 74 I CA 1.002 62.224 61.300 -0.129 0.000 1.385 74 I CB -0.057 37.745 38.000 -0.329 0.000 1.064 74 I HN 0.273 nan 8.210 nan 0.000 0.414 75 L N 0.176 121.376 121.223 -0.039 0.000 2.554 75 L HA 0.156 4.500 4.340 0.006 0.000 0.226 75 L C 1.553 178.474 176.870 0.085 0.000 1.137 75 L CA 0.587 55.441 54.840 0.024 0.000 0.863 75 L CB -0.511 41.567 42.059 0.032 0.000 0.985 75 L HN 0.492 nan 8.230 nan 0.000 0.451 76 G N 0.300 109.136 108.800 0.060 0.000 2.143 76 G HA2 -0.285 3.678 3.960 0.006 0.000 0.248 76 G HA3 -0.285 3.678 3.960 0.006 0.000 0.248 76 G C 0.716 175.744 174.900 0.214 0.000 0.991 76 G CA 0.254 45.451 45.100 0.161 0.000 0.689 76 G HN 0.339 nan 8.290 nan 0.000 0.522 77 L N 0.636 121.923 121.223 0.107 0.000 2.552 77 L HA 0.069 4.412 4.340 0.006 0.000 0.227 77 L C 2.310 179.176 176.870 -0.006 0.000 1.146 77 L CA 1.008 55.876 54.840 0.047 0.000 0.858 77 L CB -0.300 41.790 42.059 0.050 0.000 0.969 77 L HN 0.521 nan 8.230 nan 0.000 0.451 78 N N 0.394 119.098 118.700 0.007 0.000 2.398 78 N HA -0.034 4.709 4.740 0.006 0.000 0.188 78 N C 0.461 175.927 175.510 -0.073 0.000 1.122 78 N CA 0.023 53.067 53.050 -0.010 0.000 0.866 78 N CB 0.212 38.728 38.487 0.049 0.000 0.970 78 N HN 0.324 nan 8.380 nan 0.000 0.462 79 R N 0.233 120.646 120.500 -0.145 0.000 2.758 79 R HA 0.414 4.757 4.340 0.006 0.000 0.265 79 R C -0.217 175.867 176.300 -0.360 0.000 1.016 79 R CA -0.760 55.151 56.100 -0.315 0.000 1.040 79 R CB 1.187 31.148 30.300 -0.564 0.000 1.152 79 R HN -0.112 nan 8.270 nan 0.000 0.503 80 K N 1.890 122.065 120.400 -0.375 0.000 2.347 80 K HA 0.160 4.484 4.320 0.006 0.000 0.262 80 K C -1.099 175.350 176.600 -0.253 0.000 1.052 80 K CA -0.162 55.981 56.287 -0.241 0.000 0.946 80 K CB 0.782 33.199 32.500 -0.138 0.000 1.220 80 K HN 0.410 nan 8.250 nan 0.000 0.450 81 W N 0.962 122.200 121.300 -0.102 0.000 2.315 81 W HA 0.305 4.968 4.660 0.006 0.000 0.316 81 W C 1.141 177.677 176.519 0.028 0.000 1.211 81 W CA -0.477 56.864 57.345 -0.006 0.000 1.201 81 W CB 0.993 30.505 29.460 0.086 0.000 1.184 81 W HN 0.582 nan 8.180 nan 0.000 0.544 82 G N 3.395 112.354 108.800 0.265 0.000 2.339 82 G HA2 0.541 4.505 3.960 0.006 0.000 0.287 82 G HA3 0.541 4.505 3.960 0.006 0.000 0.287 82 G C -1.232 173.747 174.900 0.132 0.000 1.163 82 G CA -0.419 44.767 45.100 0.144 0.000 0.872 82 G HN 0.302 nan 8.290 nan 0.000 0.464 83 L N 1.275 122.520 121.223 0.036 0.000 2.303 83 L HA 0.779 5.123 4.340 0.006 0.000 0.266 83 L C 0.429 177.219 176.870 -0.133 0.000 1.011 83 L CA -0.697 54.112 54.840 -0.051 0.000 0.818 83 L CB 2.014 43.977 42.059 -0.160 0.000 1.326 83 L HN 0.838 nan 8.230 nan 0.000 0.435 84 C N -0.106 119.116 119.300 -0.131 0.000 3.239 84 C HA 0.788 5.251 4.460 0.006 0.000 0.317 84 C C -0.935 173.991 174.990 -0.106 0.000 1.310 84 C CA -1.038 57.886 59.018 -0.157 0.000 1.371 84 C CB 0.704 28.519 27.740 0.124 0.000 1.714 84 C HN 0.647 nan 8.230 nan 0.000 0.473 85 I N 1.978 122.482 120.570 -0.110 0.000 2.465 85 I HA 0.594 4.768 4.170 0.006 0.000 0.291 85 I C -0.626 175.573 176.117 0.138 0.000 1.014 85 I CA -0.675 60.629 61.300 0.007 0.000 1.093 85 I CB 2.032 40.053 38.000 0.036 0.000 1.267 85 I HN 0.582 nan 8.210 nan 0.000 0.431 86 V N 4.708 124.690 119.914 0.113 0.000 2.409 86 V HA 0.751 4.874 4.120 0.006 0.000 0.291 86 V C 0.347 176.485 176.094 0.073 0.000 1.020 86 V CA -0.450 61.932 62.300 0.136 0.000 0.848 86 V CB 1.178 33.047 31.823 0.077 0.000 0.990 86 V HN 1.053 nan 8.190 nan 0.000 0.430 87 G N 5.848 114.691 108.800 0.073 0.000 2.788 87 G HA2 -0.128 3.836 3.960 0.006 0.000 0.301 87 G HA3 -0.128 3.836 3.960 0.006 0.000 0.301 87 G C -0.345 174.570 174.900 0.025 0.000 1.000 87 G CA -0.791 44.330 45.100 0.035 0.000 1.267 87 G HN 0.419 nan 8.290 nan 0.000 0.578 88 M N 2.116 121.735 119.600 0.031 0.000 3.742 88 M HA 0.250 4.733 4.480 0.006 0.000 0.197 88 M C 1.387 177.687 176.300 0.000 0.000 1.417 88 M CA 0.185 55.498 55.300 0.022 0.000 1.653 88 M CB -0.707 31.908 32.600 0.025 0.000 1.079 88 M HN 0.614 nan 8.290 nan 0.000 0.558 89 G N 0.370 109.166 108.800 -0.006 0.000 2.509 89 G HA2 0.177 4.140 3.960 0.006 0.000 0.269 89 G HA3 0.177 4.140 3.960 0.006 0.000 0.269 89 G C 0.538 175.427 174.900 -0.020 0.000 1.416 89 G CA -0.344 44.751 45.100 -0.009 0.000 1.052 89 G HN 0.337 nan 8.290 nan 0.000 0.542 90 D N -0.927 119.461 120.400 -0.020 0.000 2.149 90 D HA -0.124 4.519 4.640 0.006 0.000 0.198 90 D C 2.354 178.626 176.300 -0.047 0.000 0.990 90 D CA 0.734 54.717 54.000 -0.028 0.000 0.839 90 D CB -0.054 40.731 40.800 -0.024 0.000 0.948 90 D HN 0.134 nan 8.370 nan 0.000 0.460 91 L N 0.542 121.728 121.223 -0.061 0.000 2.095 91 L HA 0.138 4.482 4.340 0.006 0.000 0.204 91 L C 2.163 178.953 176.870 -0.133 0.000 1.080 91 L CA 1.887 56.662 54.840 -0.109 0.000 0.759 91 L CB -0.917 41.068 42.059 -0.122 0.000 0.914 91 L HN 0.030 nan 8.230 nan 0.000 0.439 92 G N -1.304 107.433 108.800 -0.104 0.000 2.422 92 G HA2 -0.232 3.732 3.960 0.006 0.000 0.218 92 G HA3 -0.232 3.732 3.960 0.006 0.000 0.218 92 G C 1.538 176.432 174.900 -0.009 0.000 1.146 92 G CA 0.888 45.942 45.100 -0.078 0.000 0.769 92 G HN 0.477 nan 8.290 nan 0.000 0.547 93 S N 0.955 116.648 115.700 -0.012 0.000 2.402 93 S HA 0.037 4.510 4.470 0.006 0.000 0.229 93 S C 2.737 177.342 174.600 0.008 0.000 1.021 93 S CA 1.080 59.278 58.200 -0.005 0.000 0.974 93 S CB -0.253 62.932 63.200 -0.025 0.000 0.800 93 S HN 0.584 nan 8.310 nan 0.000 0.484 94 A N 1.574 124.388 122.820 -0.011 0.000 1.873 94 A HA 0.058 4.381 4.320 0.006 0.000 0.215 94 A C 2.080 179.693 177.584 0.048 0.000 1.186 94 A CA 0.991 53.028 52.037 0.000 0.000 0.616 94 A CB -0.714 18.262 19.000 -0.040 0.000 0.823 94 A HN 0.439 nan 8.150 nan 0.000 0.442 95 L N -0.619 120.618 121.223 0.023 0.000 2.079 95 L HA -0.214 4.129 4.340 0.006 0.000 0.210 95 L C 3.031 180.097 176.870 0.326 0.000 1.081 95 L CA 1.013 55.922 54.840 0.115 0.000 0.752 95 L CB -0.523 41.537 42.059 0.002 0.000 0.896 95 L HN 0.446 nan 8.230 nan 0.000 0.433 96 A N -0.588 122.385 122.820 0.256 0.000 1.972 96 A HA -0.205 4.119 4.320 0.006 0.000 0.219 96 A C 1.797 179.550 177.584 0.282 0.000 1.169 96 A CA 1.792 54.036 52.037 0.346 0.000 0.635 96 A CB -0.341 18.794 19.000 0.224 0.000 0.810 96 A HN 0.328 nan 8.150 nan 0.000 0.446 97 D N -2.202 118.307 120.400 0.181 0.000 2.349 97 D HA 0.053 4.696 4.640 0.006 0.000 0.215 97 D C -0.040 176.344 176.300 0.140 0.000 1.016 97 D CA -0.008 54.066 54.000 0.122 0.000 0.870 97 D CB -0.238 40.594 40.800 0.054 0.000 0.917 97 D HN 0.455 nan 8.370 nan 0.000 0.524 98 Y N 3.086 123.414 120.300 0.046 0.000 2.729 98 Y HA 0.029 4.582 4.550 0.005 0.000 0.331 98 Y C -1.342 174.497 175.900 -0.102 0.000 1.208 98 Y CA -1.473 56.549 58.100 -0.131 0.000 1.521 98 Y CB 0.937 39.138 38.460 -0.431 0.000 1.233 98 Y HN -0.033 nan 8.280 nan 0.000 0.539 99 P HA 0.134 nan 4.420 nan 0.000 0.257 99 P C 0.521 177.443 177.300 -0.629 0.000 1.241 99 P CA 0.711 63.524 63.100 -0.477 0.000 0.816 99 P CB 0.517 32.039 31.700 -0.298 0.000 1.150 100 G N -0.873 107.073 108.800 -1.424 0.000 3.702 100 G HA2 0.121 4.085 3.960 0.006 0.000 0.288 100 G HA3 0.121 4.085 3.960 0.006 0.000 0.288 100 G C 0.421 175.229 174.900 -0.154 0.000 1.193 100 G CA -0.279 44.390 45.100 -0.718 0.000 0.952 100 G HN 0.059 nan 8.290 nan 0.000 0.544 101 F N 1.066 121.087 119.950 0.118 0.000 2.502 101 F HA 0.219 4.749 4.527 0.005 0.000 0.298 101 F C 2.007 178.017 175.800 0.351 0.000 1.111 101 F CA 1.003 59.213 58.000 0.350 0.000 1.445 101 F CB 0.381 39.580 39.000 0.333 0.000 1.081 101 F HN 0.429 nan 8.300 nan 0.000 0.558 102 G N 0.283 109.286 108.800 0.338 0.000 2.681 102 G HA2 -0.209 3.754 3.960 0.006 0.000 0.220 102 G HA3 -0.209 3.754 3.960 0.006 0.000 0.220 102 G C 0.407 175.421 174.900 0.191 0.000 1.353 102 G CA -0.057 45.184 45.100 0.234 0.000 0.872 102 G HN 0.292 nan 8.290 nan 0.000 0.557 103 E N -1.063 119.200 120.200 0.104 0.000 2.474 103 E HA 0.419 4.772 4.350 0.006 0.000 0.194 103 E C 2.476 179.071 176.600 -0.007 0.000 1.041 103 E CA 1.639 58.071 56.400 0.053 0.000 0.874 103 E CB -0.037 29.679 29.700 0.026 0.000 0.914 103 E HN 0.950 nan 8.360 nan 0.000 0.498 104 S N -0.605 115.050 115.700 -0.074 0.000 2.446 104 S HA 0.277 4.750 4.470 0.006 0.000 0.225 104 S C -0.001 174.291 174.600 -0.513 0.000 1.016 104 S CA 0.018 58.004 58.200 -0.356 0.000 0.943 104 S CB -0.063 62.765 63.200 -0.619 0.000 0.786 104 S HN 0.507 nan 8.310 nan 0.000 0.508 105 F N 1.435 121.511 119.950 0.211 0.000 2.460 105 F HA 0.469 5.000 4.527 0.007 0.000 0.341 105 F C 0.048 175.882 175.800 0.057 0.000 1.130 105 F CA -0.741 57.350 58.000 0.152 0.000 0.962 105 F CB 1.383 40.474 39.000 0.151 0.000 1.171 105 F HN -0.103 nan 8.300 nan 0.000 0.436 106 E N 4.289 124.593 120.200 0.172 0.000 2.182 106 E HA 0.407 4.761 4.350 0.006 0.000 0.258 106 E C -1.035 175.557 176.600 -0.014 0.000 0.879 106 E CA -0.678 55.766 56.400 0.073 0.000 0.754 106 E CB 1.225 30.965 29.700 0.067 0.000 1.162 106 E HN 0.598 nan 8.360 nan 0.000 0.419 107 L N 4.774 125.950 121.223 -0.078 0.000 2.462 107 L HA 0.160 4.503 4.340 0.006 0.000 0.272 107 L C 1.151 177.943 176.870 -0.131 0.000 1.166 107 L CA 0.579 55.312 54.840 -0.178 0.000 0.880 107 L CB 0.266 42.249 42.059 -0.126 0.000 1.142 107 L HN 0.517 nan 8.230 nan 0.000 0.473 108 R N 2.520 122.902 120.500 -0.197 0.000 2.600 108 R HA 0.370 4.713 4.340 0.006 0.000 0.392 108 R C 0.134 176.333 176.300 -0.168 0.000 1.032 108 R CA -0.220 55.817 56.100 -0.104 0.000 1.139 108 R CB 1.209 31.499 30.300 -0.016 0.000 1.400 108 R HN 0.761 nan 8.270 nan 0.000 0.566 109 G N 0.812 109.298 108.800 -0.522 0.000 2.596 109 G HA2 0.476 4.439 3.960 0.006 0.000 0.296 109 G HA3 0.476 4.439 3.960 0.006 0.000 0.296 109 G C -1.696 172.491 174.900 -1.188 0.000 1.513 109 G CA -0.648 44.088 45.100 -0.607 0.000 0.851 109 G HN 0.019 nan 8.290 nan 0.000 0.548 110 F N 0.340 119.795 119.950 -0.825 0.000 2.562 110 F HA 0.734 5.264 4.527 0.005 0.000 0.319 110 F C -0.765 174.523 175.800 -0.855 0.000 1.154 110 F CA -0.970 56.706 58.000 -0.540 0.000 0.931 110 F CB 2.158 40.991 39.000 -0.279 0.000 1.198 110 F HN 0.347 nan 8.300 nan 0.000 0.444 111 F N 1.040 121.043 119.950 0.089 0.000 2.565 111 F HA 0.619 5.149 4.527 0.005 0.000 0.313 111 F C -0.579 175.208 175.800 -0.021 0.000 1.091 111 F CA -0.906 57.108 58.000 0.024 0.000 0.915 111 F CB 2.287 41.281 39.000 -0.011 0.000 1.208 111 F HN 0.383 nan 8.300 nan 0.000 0.453 112 D N -0.203 120.250 120.400 0.089 0.000 2.661 112 D HA 0.483 5.127 4.640 0.006 0.000 0.228 112 D C 0.106 176.276 176.300 -0.217 0.000 1.210 112 D CA -0.625 53.360 54.000 -0.025 0.000 0.826 112 D CB 2.340 43.133 40.800 -0.011 0.000 1.542 112 D HN 0.295 nan 8.370 nan 0.000 0.447 113 V N -1.067 118.726 119.914 -0.203 0.000 3.406 113 V HA 0.217 4.340 4.120 0.006 0.000 0.263 113 V C 0.633 176.665 176.094 -0.104 0.000 1.172 113 V CA 0.225 62.347 62.300 -0.297 0.000 1.140 113 V CB -0.183 31.585 31.823 -0.092 0.000 0.784 113 V HN 0.501 nan 8.190 nan 0.000 0.467 114 D N 2.011 122.383 120.400 -0.047 0.000 2.338 114 D HA 0.213 4.856 4.640 0.006 0.000 0.255 114 D C -1.784 174.547 176.300 0.051 0.000 1.237 114 D CA -2.048 51.962 54.000 0.017 0.000 0.883 114 D CB 1.943 42.749 40.800 0.010 0.000 1.087 114 D HN 0.148 nan 8.370 nan 0.000 0.485 115 P HA -0.067 nan 4.420 nan 0.000 0.228 115 P C 0.633 177.973 177.300 0.067 0.000 1.151 115 P CA 0.640 63.813 63.100 0.121 0.000 0.770 115 P CB 0.408 32.175 31.700 0.112 0.000 0.786 116 E N -0.770 119.456 120.200 0.044 0.000 2.502 116 E HA -0.015 4.338 4.350 0.006 0.000 0.194 116 E C 1.312 177.922 176.600 0.017 0.000 1.062 116 E CA 0.666 57.082 56.400 0.026 0.000 0.867 116 E CB -0.197 29.515 29.700 0.019 0.000 0.888 116 E HN 0.164 nan 8.360 nan 0.000 0.510 117 K N -1.041 119.370 120.400 0.019 0.000 2.435 117 K HA 0.183 4.506 4.320 0.006 0.000 0.199 117 K C 0.017 176.621 176.600 0.006 0.000 1.153 117 K CA -0.045 56.244 56.287 0.004 0.000 0.974 117 K CB 1.249 33.748 32.500 -0.002 0.000 0.997 117 K HN -0.113 nan 8.250 nan 0.000 0.547 118 V N 1.269 121.202 119.914 0.032 0.000 2.763 118 V HA 0.089 4.212 4.120 0.006 0.000 0.306 118 V C 1.422 177.529 176.094 0.021 0.000 1.059 118 V CA 1.461 63.786 62.300 0.042 0.000 1.138 118 V CB 0.645 32.528 31.823 0.099 0.000 0.940 118 V HN 0.768 nan 8.190 nan 0.000 0.489 119 G N 3.875 112.679 108.800 0.006 0.000 2.284 119 G HA2 -0.277 3.686 3.960 0.006 0.000 0.230 119 G HA3 -0.277 3.686 3.960 0.006 0.000 0.230 119 G C 0.525 175.407 174.900 -0.029 0.000 1.021 119 G CA 0.263 45.360 45.100 -0.006 0.000 0.619 119 G HN 0.791 nan 8.290 nan 0.000 0.510 120 R N 2.155 122.632 120.500 -0.039 0.000 2.458 120 R HA 0.407 4.750 4.340 0.006 0.000 0.303 120 R C -2.292 173.949 176.300 -0.100 0.000 1.013 120 R CA -0.826 55.237 56.100 -0.061 0.000 1.026 120 R CB 0.347 30.610 30.300 -0.061 0.000 0.948 120 R HN 0.173 nan 8.270 nan 0.000 0.417 121 P HA 0.038 nan 4.420 nan 0.000 0.275 121 P C -1.223 175.967 177.300 -0.185 0.000 1.228 121 P CA -0.316 62.708 63.100 -0.127 0.000 0.786 121 P CB 1.171 32.819 31.700 -0.086 0.000 0.927 122 V N -0.292 119.456 119.914 -0.277 0.000 3.147 122 V HA 0.545 4.669 4.120 0.006 0.000 0.306 122 V C -0.213 175.685 176.094 -0.327 0.000 1.209 122 V CA -1.649 60.439 62.300 -0.354 0.000 1.023 122 V CB 1.814 33.264 31.823 -0.622 0.000 1.059 122 V HN 0.365 nan 8.190 nan 0.000 0.435 123 R N 1.637 121.999 120.500 -0.229 0.000 2.526 123 R HA 0.303 4.646 4.340 0.006 0.000 0.319 123 R C 1.189 177.429 176.300 -0.100 0.000 0.888 123 R CA 1.659 57.691 56.100 -0.113 0.000 1.127 123 R CB -0.532 29.749 30.300 -0.030 0.000 0.888 123 R HN 2.460 nan 8.270 nan 0.000 0.410 124 G N 2.286 111.067 108.800 -0.031 0.000 2.273 124 G HA2 -0.168 3.795 3.960 0.006 0.000 0.280 124 G HA3 -0.168 3.795 3.960 0.006 0.000 0.280 124 G C 0.281 175.229 174.900 0.079 0.000 1.047 124 G CA 0.333 45.463 45.100 0.049 0.000 0.869 124 G HN 1.214 nan 8.290 nan 0.000 0.502 125 G N -2.919 105.843 108.800 -0.064 0.000 2.333 125 G HA2 0.583 4.547 3.960 0.006 0.000 0.288 125 G HA3 0.583 4.547 3.960 0.006 0.000 0.288 125 G C -1.196 173.597 174.900 -0.179 0.000 1.286 125 G CA 0.322 45.405 45.100 -0.028 0.000 0.865 125 G HN 1.680 nan 8.290 nan 0.000 0.506 126 V N 0.025 119.877 119.914 -0.103 0.000 2.971 126 V HA 0.683 4.807 4.120 0.006 0.000 0.309 126 V C -0.461 175.579 176.094 -0.090 0.000 1.130 126 V CA -1.043 61.183 62.300 -0.124 0.000 0.964 126 V CB 1.800 33.589 31.823 -0.056 0.000 1.029 126 V HN 0.801 nan 8.190 nan 0.000 0.427 127 I N 4.695 125.201 120.570 -0.106 0.000 2.533 127 I HA 0.304 4.477 4.170 0.006 0.000 0.284 127 I C 0.351 176.439 176.117 -0.047 0.000 1.109 127 I CA 0.249 61.507 61.300 -0.070 0.000 1.412 127 I CB 0.541 38.510 38.000 -0.051 0.000 1.396 127 I HN 0.658 nan 8.210 nan 0.000 0.543 128 E N 4.227 124.372 120.200 -0.093 0.000 2.263 128 E HA 0.308 4.662 4.350 0.006 0.000 0.264 128 E C -0.566 176.144 176.600 0.183 0.000 0.923 128 E CA -0.886 55.538 56.400 0.040 0.000 0.802 128 E CB 1.817 31.540 29.700 0.039 0.000 1.228 128 E HN 0.475 nan 8.360 nan 0.000 0.417 129 H N 1.325 120.494 119.070 0.165 0.000 2.707 129 H HA 0.004 4.563 4.556 0.006 0.000 0.359 129 H C 1.181 176.666 175.328 0.261 0.000 1.113 129 H CA 0.076 56.227 56.048 0.171 0.000 1.422 129 H CB 1.311 31.135 29.762 0.104 0.000 1.443 129 H HN 0.448 nan 8.280 nan 0.000 0.591 130 V N 1.231 121.131 119.914 -0.023 0.000 2.568 130 V HA -0.204 3.919 4.120 0.006 0.000 0.253 130 V C 1.531 177.729 176.094 0.174 0.000 1.072 130 V CA 1.935 64.278 62.300 0.072 0.000 1.084 130 V CB -0.320 31.468 31.823 -0.057 0.000 0.676 130 V HN 0.601 nan 8.190 nan 0.000 0.469 131 D N 0.603 121.295 120.400 0.487 0.000 2.315 131 D HA -0.097 4.547 4.640 0.006 0.000 0.211 131 D C 1.596 177.968 176.300 0.120 0.000 0.977 131 D CA 1.118 55.255 54.000 0.227 0.000 0.894 131 D CB -0.158 40.705 40.800 0.105 0.000 0.910 131 D HN 0.432 nan 8.370 nan 0.000 0.490 132 L N 0.144 121.464 121.223 0.161 0.000 2.592 132 L HA 0.028 4.371 4.340 0.006 0.000 0.227 132 L C 1.794 178.670 176.870 0.011 0.000 1.127 132 L CA 0.220 55.135 54.840 0.125 0.000 0.884 132 L CB -0.263 41.938 42.059 0.237 0.000 1.065 132 L HN 0.007 nan 8.230 nan 0.000 0.457 133 L N 0.842 121.958 121.223 -0.180 0.000 2.021 133 L HA -0.178 4.166 4.340 0.006 0.000 0.215 133 L C -0.202 176.572 176.870 -0.159 0.000 1.074 133 L CA 2.274 56.893 54.840 -0.370 0.000 0.760 133 L CB -2.278 39.544 42.059 -0.396 0.000 0.889 133 L HN 0.219 nan 8.230 nan 0.000 0.433 134 P HA -0.147 nan 4.420 nan 0.000 0.226 134 P C 1.298 178.589 177.300 -0.015 0.000 1.146 134 P CA 1.182 64.257 63.100 -0.041 0.000 0.773 134 P CB 0.017 31.703 31.700 -0.023 0.000 0.772 135 Q N -2.133 117.668 119.800 0.003 0.000 2.350 135 Q HA 0.187 4.530 4.340 0.006 0.000 0.225 135 Q C 1.793 177.820 176.000 0.046 0.000 0.878 135 Q CA 0.182 56.001 55.803 0.028 0.000 0.935 135 Q CB 0.305 29.069 28.738 0.043 0.000 1.099 135 Q HN 0.105 nan 8.270 nan 0.000 0.527 136 R N -0.399 120.134 120.500 0.055 0.000 2.307 136 R HA 0.125 4.468 4.340 0.006 0.000 0.200 136 R C 1.745 178.086 176.300 0.069 0.000 0.893 136 R CA 0.197 56.359 56.100 0.104 0.000 1.042 136 R CB 0.695 31.148 30.300 0.255 0.000 1.059 136 R HN -0.032 nan 8.270 nan 0.000 0.530 137 V N 0.924 120.839 119.914 0.002 0.000 2.379 137 V HA 0.056 4.180 4.120 0.006 0.000 0.243 137 V C -1.710 174.389 176.094 0.008 0.000 1.035 137 V CA 0.471 62.764 62.300 -0.010 0.000 1.035 137 V CB -0.545 31.236 31.823 -0.069 0.000 0.673 137 V HN 0.085 nan 8.190 nan 0.000 0.457 138 P HA 0.134 nan 4.420 nan 0.000 0.260 138 P C 0.876 178.185 177.300 0.016 0.000 1.172 138 P CA 2.063 65.169 63.100 0.009 0.000 0.760 138 P CB -0.001 31.703 31.700 0.006 0.000 0.773 139 G N 3.615 112.425 108.800 0.016 0.000 2.212 139 G HA2 -0.324 3.639 3.960 0.006 0.000 0.266 139 G HA3 -0.324 3.639 3.960 0.006 0.000 0.266 139 G C 0.764 175.674 174.900 0.015 0.000 0.978 139 G CA 0.630 45.738 45.100 0.013 0.000 0.632 139 G HN 0.683 nan 8.290 nan 0.000 0.537 140 R N -1.079 119.438 120.500 0.027 0.000 2.532 140 R HA 0.491 4.834 4.340 0.006 0.000 0.312 140 R C 0.259 176.589 176.300 0.050 0.000 0.923 140 R CA -0.045 56.074 56.100 0.031 0.000 1.115 140 R CB 0.332 30.650 30.300 0.029 0.000 1.703 140 R HN 0.383 nan 8.270 nan 0.000 0.498 141 I N 2.053 122.657 120.570 0.057 0.000 2.476 141 I HA 0.303 4.477 4.170 0.006 0.000 0.281 141 I C -0.395 175.772 176.117 0.084 0.000 1.040 141 I CA -0.677 60.664 61.300 0.068 0.000 1.094 141 I CB 2.258 40.288 38.000 0.051 0.000 1.219 141 I HN -0.022 nan 8.210 nan 0.000 0.450 142 E N 4.723 125.012 120.200 0.150 0.000 2.340 142 E HA 0.346 4.699 4.350 0.006 0.000 0.198 142 E C 0.004 176.667 176.600 0.106 0.000 0.961 142 E CA 0.557 57.066 56.400 0.181 0.000 0.905 142 E CB 0.786 30.725 29.700 0.399 0.000 0.884 142 E HN 0.467 nan 8.360 nan 0.000 0.491 143 I N 0.898 121.518 120.570 0.084 0.000 2.433 143 I HA 0.538 4.711 4.170 0.006 0.000 0.292 143 I C -0.906 175.202 176.117 -0.015 0.000 1.001 143 I CA -1.171 60.127 61.300 -0.003 0.000 1.119 143 I CB 1.913 39.882 38.000 -0.053 0.000 1.289 143 I HN -0.087 nan 8.210 nan 0.000 0.438 144 A N 7.004 129.811 122.820 -0.021 0.000 2.304 144 A HA 0.723 5.046 4.320 0.006 0.000 0.314 144 A C -1.017 176.581 177.584 0.023 0.000 1.187 144 A CA -0.495 51.537 52.037 -0.008 0.000 0.810 144 A CB 0.831 19.824 19.000 -0.012 0.000 1.183 144 A HN 0.548 nan 8.150 nan 0.000 0.487 145 L N 2.773 124.016 121.223 0.033 0.000 2.283 145 L HA 0.324 4.668 4.340 0.006 0.000 0.287 145 L C -0.226 176.705 176.870 0.101 0.000 1.073 145 L CA -0.024 54.889 54.840 0.121 0.000 0.822 145 L CB 0.919 43.012 42.059 0.056 0.000 1.186 145 L HN 0.667 nan 8.230 nan 0.000 0.436 146 L N 4.544 125.881 121.223 0.190 0.000 2.257 146 L HA 0.531 4.874 4.340 0.006 0.000 0.290 146 L C 0.239 177.202 176.870 0.155 0.000 1.044 146 L CA 0.314 55.235 54.840 0.135 0.000 0.810 146 L CB 0.954 43.078 42.059 0.110 0.000 1.193 146 L HN 0.712 nan 8.230 nan 0.000 0.425 147 T N 2.875 117.456 114.554 0.046 0.000 3.658 147 T HA 0.508 4.861 4.350 0.006 0.000 0.245 147 T C -0.307 174.408 174.700 0.025 0.000 1.292 147 T CA -0.289 61.817 62.100 0.010 0.000 1.598 147 T CB -0.251 68.527 68.868 -0.150 0.000 0.861 147 T HN 0.451 nan 8.240 nan 0.000 0.663 148 V N -1.788 118.155 119.914 0.048 0.000 3.019 148 V HA 0.872 4.995 4.120 0.006 0.000 0.317 148 V C -2.812 173.309 176.094 0.044 0.000 1.094 148 V CA -3.100 59.222 62.300 0.036 0.000 1.000 148 V CB 0.912 32.752 31.823 0.029 0.000 1.060 148 V HN 0.186 nan 8.190 nan 0.000 0.443 149 P HA 0.150 nan 4.420 nan 0.000 0.267 149 P C 0.883 178.201 177.300 0.031 0.000 1.201 149 P CA -0.129 62.992 63.100 0.035 0.000 0.775 149 P CB 0.383 32.098 31.700 0.026 0.000 0.854 150 R N 3.241 123.757 120.500 0.028 0.000 2.133 150 R HA -0.222 4.121 4.340 0.006 0.000 0.247 150 R C 1.448 177.755 176.300 0.011 0.000 1.151 150 R CA 1.980 58.090 56.100 0.017 0.000 0.971 150 R CB -0.306 29.998 30.300 0.007 0.000 0.866 150 R HN 0.595 nan 8.270 nan 0.000 0.447 151 E N -0.235 119.972 120.200 0.011 0.000 2.347 151 E HA -0.096 4.258 4.350 0.006 0.000 0.196 151 E C 1.106 177.711 176.600 0.009 0.000 1.008 151 E CA 1.171 57.576 56.400 0.008 0.000 0.852 151 E CB 0.092 29.797 29.700 0.008 0.000 0.783 151 E HN 0.468 nan 8.360 nan 0.000 0.505 152 A N 0.720 123.547 122.820 0.012 0.000 2.390 152 A HA 0.594 4.917 4.320 0.006 0.000 0.232 152 A C 2.158 179.749 177.584 0.011 0.000 1.233 152 A CA 0.529 52.573 52.037 0.011 0.000 0.907 152 A CB 0.101 19.109 19.000 0.012 0.000 0.967 152 A HN 0.280 nan 8.150 nan 0.000 0.512 153 A N 0.245 123.074 122.820 0.014 0.000 1.859 153 A HA -0.276 4.047 4.320 0.006 0.000 0.217 153 A C 2.106 179.694 177.584 0.008 0.000 1.198 153 A CA 2.243 54.290 52.037 0.016 0.000 0.629 153 A CB -0.606 18.406 19.000 0.020 0.000 0.830 153 A HN 0.499 nan 8.150 nan 0.000 0.446 154 Q N -0.185 119.616 119.800 0.003 0.000 2.135 154 Q HA -0.173 4.171 4.340 0.006 0.000 0.204 154 Q C 1.932 177.930 176.000 -0.003 0.000 0.981 154 Q CA 2.034 57.835 55.803 -0.003 0.000 0.856 154 Q CB -0.151 28.584 28.738 -0.005 0.000 0.902 154 Q HN 0.608 nan 8.270 nan 0.000 0.425 155 K N -0.087 120.313 120.400 -0.001 0.000 2.002 155 K HA -0.054 4.269 4.320 0.006 0.000 0.209 155 K C 2.077 178.674 176.600 -0.005 0.000 1.048 155 K CA 1.327 57.613 56.287 -0.001 0.000 0.930 155 K CB -0.851 31.651 32.500 0.004 0.000 0.714 155 K HN 0.291 nan 8.250 nan 0.000 0.438 156 A N 1.773 124.591 122.820 -0.004 0.000 1.940 156 A HA -0.113 4.211 4.320 0.006 0.000 0.219 156 A C 2.440 180.013 177.584 -0.019 0.000 1.176 156 A CA 2.163 54.193 52.037 -0.012 0.000 0.631 156 A CB -0.654 18.344 19.000 -0.003 0.000 0.814 156 A HN 0.354 nan 8.150 nan 0.000 0.446 157 A N -0.382 122.431 122.820 -0.012 0.000 2.015 157 A HA -0.136 4.187 4.320 0.006 0.000 0.219 157 A C 1.699 179.270 177.584 -0.022 0.000 1.163 157 A CA 1.735 53.762 52.037 -0.016 0.000 0.646 157 A CB -0.415 18.579 19.000 -0.010 0.000 0.806 157 A HN 0.474 nan 8.150 nan 0.000 0.448 158 D N 0.042 120.431 120.400 -0.018 0.000 2.149 158 D HA -0.052 4.591 4.640 0.006 0.000 0.201 158 D C 1.995 178.280 176.300 -0.026 0.000 0.972 158 D CA 0.781 54.770 54.000 -0.019 0.000 0.835 158 D CB -0.244 40.549 40.800 -0.012 0.000 0.966 158 D HN 0.445 nan 8.370 nan 0.000 0.476 159 L N 0.352 121.556 121.223 -0.031 0.000 2.017 159 L HA -0.144 4.199 4.340 0.006 0.000 0.208 159 L C 2.606 179.437 176.870 -0.065 0.000 1.073 159 L CA 0.752 55.565 54.840 -0.044 0.000 0.745 159 L CB -0.469 41.560 42.059 -0.050 0.000 0.894 159 L HN 0.033 nan 8.230 nan 0.000 0.432 160 L N -0.820 120.361 121.223 -0.071 0.000 2.042 160 L HA -0.228 4.115 4.340 0.006 0.000 0.210 160 L C 2.540 179.376 176.870 -0.056 0.000 1.076 160 L CA 1.023 55.814 54.840 -0.082 0.000 0.749 160 L CB -0.513 41.505 42.059 -0.068 0.000 0.893 160 L HN 0.066 nan 8.230 nan 0.000 0.432 161 V N -0.135 119.756 119.914 -0.039 0.000 2.343 161 V HA -0.286 3.837 4.120 0.006 0.000 0.247 161 V C 2.668 178.746 176.094 -0.027 0.000 1.051 161 V CA 1.829 64.112 62.300 -0.028 0.000 1.036 161 V CB -0.820 30.990 31.823 -0.021 0.000 0.654 161 V HN 0.498 nan 8.190 nan 0.000 0.451 162 A N -0.224 122.579 122.820 -0.029 0.000 2.015 162 A HA 0.024 4.347 4.320 0.006 0.000 0.219 162 A C 2.258 179.823 177.584 -0.031 0.000 1.163 162 A CA 1.598 53.620 52.037 -0.025 0.000 0.646 162 A CB -0.515 18.471 19.000 -0.023 0.000 0.806 162 A HN 0.571 nan 8.150 nan 0.000 0.448 163 A N -1.736 121.055 122.820 -0.048 0.000 2.206 163 A HA 0.393 4.716 4.320 0.006 0.000 0.211 163 A C 1.731 179.291 177.584 -0.041 0.000 1.158 163 A CA 1.270 53.272 52.037 -0.059 0.000 0.761 163 A CB -0.786 18.150 19.000 -0.106 0.000 0.801 163 A HN 1.845 nan 8.150 nan 0.000 0.473 164 G N -1.412 107.371 108.800 -0.028 0.000 2.134 164 G HA2 -0.175 3.788 3.960 0.006 0.000 0.209 164 G HA3 -0.175 3.788 3.960 0.006 0.000 0.209 164 G C 0.086 174.984 174.900 -0.004 0.000 0.993 164 G CA 0.061 45.154 45.100 -0.012 0.000 0.669 164 G HN 0.553 nan 8.290 nan 0.000 0.519 165 I N 0.404 120.965 120.570 -0.016 0.000 2.754 165 I HA 0.377 4.550 4.170 0.006 0.000 0.285 165 I C 1.419 177.542 176.117 0.010 0.000 1.166 165 I CA 0.338 61.635 61.300 -0.006 0.000 1.417 165 I CB 0.672 38.656 38.000 -0.026 0.000 1.382 165 I HN 0.174 nan 8.210 nan 0.000 0.588 166 K N 4.158 124.575 120.400 0.029 0.000 2.354 166 K HA 0.359 4.682 4.320 0.006 0.000 0.194 166 K C 0.366 176.964 176.600 -0.003 0.000 1.045 166 K CA 0.262 56.570 56.287 0.036 0.000 1.026 166 K CB 0.586 33.146 32.500 0.100 0.000 0.866 166 K HN 0.766 nan 8.250 nan 0.000 0.530 167 G N 1.101 109.886 108.800 -0.026 0.000 2.742 167 G HA2 0.546 4.509 3.960 0.006 0.000 0.296 167 G HA3 0.546 4.509 3.960 0.006 0.000 0.296 167 G C -1.536 173.330 174.900 -0.058 0.000 1.436 167 G CA -0.661 44.401 45.100 -0.063 0.000 0.928 167 G HN -0.016 nan 8.290 nan 0.000 0.520 168 I N 1.506 122.042 120.570 -0.057 0.000 2.447 168 I HA 0.281 4.454 4.170 0.006 0.000 0.287 168 I C -0.832 175.255 176.117 -0.049 0.000 1.023 168 I CA -0.813 60.465 61.300 -0.038 0.000 1.083 168 I CB 2.206 40.192 38.000 -0.023 0.000 1.245 168 I HN 0.298 nan 8.210 nan 0.000 0.434 169 L N 7.107 128.315 121.223 -0.025 0.000 2.302 169 L HA 0.349 4.692 4.340 0.006 0.000 0.285 169 L C -0.048 176.825 176.870 0.005 0.000 1.090 169 L CA -0.001 54.803 54.840 -0.060 0.000 0.866 169 L CB 0.049 42.100 42.059 -0.012 0.000 1.244 169 L HN 0.503 nan 8.230 nan 0.000 0.435 170 N N 3.252 121.902 118.700 -0.084 0.000 2.430 170 N HA 0.141 4.884 4.740 0.006 0.000 0.265 170 N C 0.074 175.508 175.510 -0.127 0.000 1.100 170 N CA 0.217 53.257 53.050 -0.017 0.000 0.961 170 N CB 0.463 38.929 38.487 -0.035 0.000 1.075 170 N HN 0.428 nan 8.380 nan 0.000 0.478 171 F N 1.494 121.448 119.950 0.007 0.000 2.731 171 F HA 0.425 4.954 4.527 0.005 0.000 0.298 171 F C 1.275 177.098 175.800 0.038 0.000 1.106 171 F CA -0.261 57.761 58.000 0.037 0.000 1.329 171 F CB -0.096 38.937 39.000 0.056 0.000 1.100 171 F HN 0.463 nan 8.300 nan 0.000 0.592 172 A N 2.078 124.997 122.820 0.165 0.000 2.388 172 A HA 0.371 4.694 4.320 0.006 0.000 0.257 172 A C -2.006 175.592 177.584 0.024 0.000 1.095 172 A CA -1.236 50.855 52.037 0.090 0.000 0.791 172 A CB -0.455 18.586 19.000 0.068 0.000 1.029 172 A HN -0.027 nan 8.150 nan 0.000 0.489 173 P HA 0.229 nan 4.420 nan 0.000 0.235 173 P C -0.584 176.695 177.300 -0.036 0.000 1.765 173 P CA 0.366 63.439 63.100 -0.044 0.000 1.034 173 P CB -0.779 30.880 31.700 -0.069 0.000 1.984 174 V N -1.293 118.602 119.914 -0.030 0.000 3.242 174 V HA 0.468 4.591 4.120 0.006 0.000 0.298 174 V C -0.761 175.314 176.094 -0.031 0.000 1.352 174 V CA -1.170 61.113 62.300 -0.028 0.000 1.052 174 V CB 2.073 33.886 31.823 -0.016 0.000 1.101 174 V HN -0.170 nan 8.190 nan 0.000 0.446 175 V N 3.296 123.192 119.914 -0.031 0.000 2.348 175 V HA 0.424 4.547 4.120 0.006 0.000 0.270 175 V C 0.326 176.404 176.094 -0.026 0.000 1.037 175 V CA -0.361 61.919 62.300 -0.033 0.000 0.872 175 V CB 0.744 32.547 31.823 -0.033 0.000 1.002 175 V HN 0.744 nan 8.190 nan 0.000 0.464 176 L N 3.622 124.829 121.223 -0.026 0.000 2.439 176 L HA 0.479 4.823 4.340 0.006 0.000 0.269 176 L C 0.831 177.688 176.870 -0.021 0.000 1.179 176 L CA 0.170 54.998 54.840 -0.021 0.000 0.828 176 L CB 0.394 42.441 42.059 -0.020 0.000 1.106 176 L HN 0.821 nan 8.230 nan 0.000 0.467 177 E N 3.174 123.363 120.200 -0.017 0.000 2.113 177 E HA 0.574 4.927 4.350 0.006 0.000 0.273 177 E C -0.698 175.893 176.600 -0.016 0.000 0.924 177 E CA -0.556 55.834 56.400 -0.017 0.000 0.764 177 E CB 1.545 31.236 29.700 -0.014 0.000 1.104 177 E HN 0.487 nan 8.360 nan 0.000 0.406 178 V N -0.408 119.495 119.914 -0.017 0.000 3.012 178 V HA 0.849 4.972 4.120 0.006 0.000 0.307 178 V C -2.843 173.242 176.094 -0.015 0.000 1.166 178 V CA -2.447 59.843 62.300 -0.017 0.000 0.974 178 V CB 1.216 33.028 31.823 -0.020 0.000 1.040 178 V HN 0.553 nan 8.190 nan 0.000 0.428 179 P HA 0.229 nan 4.420 nan 0.000 0.267 179 P C 0.290 177.583 177.300 -0.011 0.000 1.201 179 P CA -0.217 62.877 63.100 -0.010 0.000 0.775 179 P CB 0.418 32.114 31.700 -0.008 0.000 0.854 180 K N 1.276 121.670 120.400 -0.010 0.000 2.442 180 K HA -0.115 4.209 4.320 0.006 0.000 0.198 180 K C 1.040 177.636 176.600 -0.007 0.000 1.042 180 K CA 1.052 57.333 56.287 -0.010 0.000 0.958 180 K CB -0.325 32.170 32.500 -0.009 0.000 0.766 180 K HN 0.402 nan 8.250 nan 0.000 0.474 181 E N 1.097 121.295 120.200 -0.004 0.000 2.494 181 E HA 0.005 4.358 4.350 0.006 0.000 0.193 181 E C -0.407 176.194 176.600 0.001 0.000 1.074 181 E CA 0.046 56.447 56.400 0.002 0.000 0.867 181 E CB -0.036 29.667 29.700 0.005 0.000 0.924 181 E HN 0.097 nan 8.360 nan 0.000 0.502 182 V N 1.526 121.436 119.914 -0.007 0.000 2.407 182 V HA 0.511 4.635 4.120 0.006 0.000 0.291 182 V C 0.074 176.155 176.094 -0.023 0.000 1.018 182 V CA -0.903 61.390 62.300 -0.012 0.000 0.842 182 V CB 1.416 33.230 31.823 -0.014 0.000 0.996 182 V HN 0.306 nan 8.190 nan 0.000 0.426 183 A N 4.922 127.724 122.820 -0.031 0.000 2.340 183 A HA 0.806 5.129 4.320 0.006 0.000 0.268 183 A C -0.481 177.068 177.584 -0.058 0.000 1.100 183 A CA -0.312 51.697 52.037 -0.047 0.000 0.803 183 A CB 0.949 19.914 19.000 -0.060 0.000 1.043 183 A HN 0.738 nan 8.150 nan 0.000 0.488 184 V N 2.370 122.247 119.914 -0.062 0.000 2.686 184 V HA 0.470 4.593 4.120 0.006 0.000 0.306 184 V C -0.745 175.298 176.094 -0.085 0.000 1.065 184 V CA -0.653 61.606 62.300 -0.069 0.000 0.894 184 V CB 1.884 33.674 31.823 -0.055 0.000 1.004 184 V HN 0.943 nan 8.190 nan 0.000 0.424 185 E N 3.034 123.170 120.200 -0.107 0.000 2.234 185 E HA 0.484 4.837 4.350 0.006 0.000 0.266 185 E C -1.201 175.300 176.600 -0.165 0.000 0.877 185 E CA -0.636 55.686 56.400 -0.130 0.000 0.758 185 E CB 2.223 31.835 29.700 -0.147 0.000 1.170 185 E HN 0.627 nan 8.360 nan 0.000 0.415 186 N N 1.397 119.998 118.700 -0.164 0.000 2.421 186 N HA 0.295 5.038 4.740 0.006 0.000 0.285 186 N C -0.732 174.619 175.510 -0.266 0.000 1.027 186 N CA -0.369 52.562 53.050 -0.200 0.000 0.918 186 N CB 2.094 40.500 38.487 -0.135 0.000 1.152 186 N HN 0.061 nan 8.380 nan 0.000 0.485 187 V N 1.964 121.624 119.914 -0.423 0.000 2.276 187 V HA 0.092 4.215 4.120 0.006 0.000 0.268 187 V C -0.266 175.669 176.094 -0.266 0.000 1.032 187 V CA -0.636 61.392 62.300 -0.453 0.000 0.810 187 V CB 0.719 31.977 31.823 -0.943 0.000 1.060 187 V HN 0.512 nan 8.190 nan 0.000 0.446 188 D N 3.310 123.633 120.400 -0.128 0.000 2.499 188 D HA 0.178 4.821 4.640 0.006 0.000 0.225 188 D C 0.931 177.201 176.300 -0.050 0.000 1.124 188 D CA -0.632 53.318 54.000 -0.083 0.000 0.938 188 D CB 0.795 41.530 40.800 -0.108 0.000 1.014 188 D HN 0.450 nan 8.370 nan 0.000 0.517 189 F N 2.424 122.367 119.950 -0.012 0.000 2.407 189 F HA 0.065 4.593 4.527 0.001 0.000 0.299 189 F C 1.341 177.148 175.800 0.010 0.000 1.097 189 F CA 0.336 58.340 58.000 0.006 0.000 1.422 189 F CB -0.147 38.875 39.000 0.035 0.000 1.067 189 F HN 0.259 nan 8.300 nan 0.000 0.539 190 L N 0.468 121.032 121.223 -1.099 0.000 2.156 190 L HA 0.032 4.376 4.340 0.006 0.000 0.208 190 L C 2.736 179.412 176.870 -0.323 0.000 1.095 190 L CA 1.084 55.434 54.840 -0.816 0.000 0.770 190 L CB -0.572 41.054 42.059 -0.721 0.000 0.914 190 L HN 0.330 nan 8.230 nan 0.000 0.439 191 A N -0.545 122.134 122.820 -0.235 0.000 1.968 191 A HA -0.068 4.256 4.320 0.006 0.000 0.217 191 A C 2.260 179.804 177.584 -0.067 0.000 1.169 191 A CA 1.337 53.298 52.037 -0.127 0.000 0.638 191 A CB -1.031 17.906 19.000 -0.106 0.000 0.812 191 A HN 0.464 nan 8.150 nan 0.000 0.446 192 G N -0.335 108.439 108.800 -0.044 0.000 2.408 192 G HA2 -0.086 3.877 3.960 0.006 0.000 0.217 192 G HA3 -0.086 3.877 3.960 0.006 0.000 0.217 192 G C 1.420 176.343 174.900 0.038 0.000 1.150 192 G CA 1.078 46.191 45.100 0.022 0.000 0.776 192 G HN 0.373 nan 8.290 nan 0.000 0.542 193 L N 1.163 122.397 121.223 0.019 0.000 2.046 193 L HA -0.005 4.339 4.340 0.006 0.000 0.208 193 L C 2.950 179.832 176.870 0.020 0.000 1.077 193 L CA 2.240 57.102 54.840 0.037 0.000 0.747 193 L CB -0.984 41.087 42.059 0.019 0.000 0.896 193 L HN 0.183 nan 8.230 nan 0.000 0.432 194 T N -0.982 113.563 114.554 -0.015 0.000 2.867 194 T HA -0.125 4.228 4.350 0.006 0.000 0.268 194 T C 2.008 176.730 174.700 0.035 0.000 1.057 194 T CA 0.968 63.066 62.100 -0.005 0.000 1.136 194 T CB -0.131 68.711 68.868 -0.043 0.000 0.874 194 T HN 0.300 nan 8.240 nan 0.000 0.466 195 R N 0.400 120.923 120.500 0.039 0.000 2.115 195 R HA 0.091 4.435 4.340 0.006 0.000 0.230 195 R C 2.340 178.731 176.300 0.151 0.000 1.111 195 R CA 0.845 57.000 56.100 0.092 0.000 0.976 195 R CB -0.414 29.939 30.300 0.089 0.000 0.870 195 R HN 0.371 nan 8.270 nan 0.000 0.445 196 L N -0.246 121.042 121.223 0.108 0.000 2.056 196 L HA -0.173 4.170 4.340 0.006 0.000 0.207 196 L C 2.635 179.552 176.870 0.079 0.000 1.078 196 L CA 1.086 55.987 54.840 0.102 0.000 0.749 196 L CB -0.497 41.608 42.059 0.077 0.000 0.901 196 L HN 0.208 nan 8.230 nan 0.000 0.433 197 S N -0.008 115.732 115.700 0.066 0.000 2.359 197 S HA -0.289 4.184 4.470 0.006 0.000 0.222 197 S C 2.009 176.623 174.600 0.024 0.000 1.038 197 S CA 1.804 60.027 58.200 0.039 0.000 1.051 197 S CB -0.441 62.782 63.200 0.039 0.000 0.944 197 S HN 0.385 nan 8.310 nan 0.000 0.433 198 F N 2.280 122.176 119.950 -0.090 0.000 2.095 198 F HA -0.055 4.475 4.527 0.004 0.000 0.298 198 F C 2.359 178.059 175.800 -0.166 0.000 1.104 198 F CA 1.485 59.380 58.000 -0.175 0.000 1.232 198 F CB -0.992 37.845 39.000 -0.273 0.000 0.987 198 F HN 0.283 nan 8.300 nan 0.000 0.475 199 A N 0.564 123.373 122.820 -0.018 0.000 1.902 199 A HA -0.163 4.160 4.320 0.006 0.000 0.217 199 A C 2.286 179.853 177.584 -0.028 0.000 1.181 199 A CA 1.971 54.050 52.037 0.070 0.000 0.623 199 A CB -1.243 17.929 19.000 0.288 0.000 0.818 199 A HN 0.517 nan 8.150 nan 0.000 0.443 200 I N -0.562 119.986 120.570 -0.037 0.000 2.394 200 I HA -0.186 3.987 4.170 0.006 0.000 0.251 200 I C 1.870 177.928 176.117 -0.099 0.000 1.136 200 I CA 0.889 62.166 61.300 -0.039 0.000 1.425 200 I CB -0.197 37.793 38.000 -0.016 0.000 1.079 200 I HN 0.259 nan 8.210 nan 0.000 0.425 201 L N 0.058 121.165 121.223 -0.193 0.000 2.509 201 L HA 0.030 4.373 4.340 0.006 0.000 0.222 201 L C -0.161 176.526 176.870 -0.305 0.000 1.123 201 L CA 0.577 55.281 54.840 -0.227 0.000 0.856 201 L CB -0.268 41.645 42.059 -0.243 0.000 0.985 201 L HN 0.250 nan 8.230 nan 0.000 0.456 202 N N -0.796 117.672 118.700 -0.386 0.000 2.752 202 N HA 0.120 4.864 4.740 0.006 0.000 0.260 202 N C -2.005 173.486 175.510 -0.031 0.000 1.562 202 N CA -0.877 51.981 53.050 -0.321 0.000 0.788 202 N CB 1.012 39.046 38.487 -0.755 0.000 1.192 202 N HN -0.135 nan 8.380 nan 0.000 0.503 203 P HA -0.219 nan 4.420 nan 0.000 0.213 203 P C 0.771 178.137 177.300 0.110 0.000 1.170 203 P CA 1.394 64.537 63.100 0.072 0.000 0.893 203 P CB 0.466 32.182 31.700 0.027 0.000 0.784 204 K N -1.094 119.356 120.400 0.083 0.000 2.144 204 K HA -0.218 4.105 4.320 0.006 0.000 0.209 204 K C 2.142 178.819 176.600 0.128 0.000 1.047 204 K CA 1.891 58.227 56.287 0.081 0.000 0.927 204 K CB -0.861 31.678 32.500 0.064 0.000 0.716 204 K HN 0.209 nan 8.250 nan 0.000 0.454 205 W N 3.553 124.846 121.300 -0.011 0.000 2.317 205 W HA -0.241 4.422 4.660 0.006 0.000 0.318 205 W C 0.822 177.366 176.519 0.042 0.000 1.227 205 W CA 1.460 58.821 57.345 0.028 0.000 1.269 205 W CB -0.132 29.356 29.460 0.047 0.000 1.155 205 W HN -0.031 nan 8.180 nan 0.000 0.484 206 R N 0.000 120.435 120.500 -0.109 0.000 2.786 206 R HA 0.000 4.343 4.340 0.006 0.000 0.208 206 R CA 0.000 55.846 56.100 -0.424 0.000 0.921 206 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535