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 2zho_1_C DATA FIRST_RESID 5 DATA SEQUENCE KAVTGVALDL DHAQIGLIGI PDQPGIAAKV FQALAERGIA VDMIIQGVPG DATA SEQUENCE XXPSRQQMAF TVKKDFAQEA LEALEPVLAE IGGEAILRPD IAKVSIVGVG DATA SEQUENCE LASTPEVPAK MFQAVASTGA NIEMIATSEV RISVIIPAEY AEAALRAVHQ DATA SEQUENCE AFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.629 176.600 0.048 0.000 0.988 5 K CA 0.000 56.322 56.287 0.058 0.000 0.838 5 K CB 0.000 32.552 32.500 0.086 0.000 1.064 6 A N 1.345 124.197 122.820 0.053 0.000 2.147 6 A HA 0.164 4.484 4.320 -0.001 0.000 0.211 6 A C 0.352 177.948 177.584 0.019 0.000 1.160 6 A CA 0.475 52.531 52.037 0.031 0.000 0.781 6 A CB 0.384 19.399 19.000 0.026 0.000 0.842 6 A HN 0.185 nan 8.150 nan 0.000 0.475 7 V N 1.700 121.637 119.914 0.038 0.000 2.408 7 V HA 0.235 4.354 4.120 -0.001 0.000 0.267 7 V C 1.488 177.586 176.094 0.006 0.000 1.047 7 V CA 0.869 63.160 62.300 -0.016 0.000 0.937 7 V CB 0.878 32.660 31.823 -0.068 0.000 0.999 7 V HN 0.628 nan 8.190 nan 0.000 0.472 8 T N 1.018 115.560 114.554 -0.020 0.000 2.969 8 T HA 0.398 4.748 4.350 -0.001 0.000 0.250 8 T C 0.633 175.325 174.700 -0.013 0.000 1.021 8 T CA 0.467 62.566 62.100 -0.002 0.000 1.003 8 T CB 0.665 69.531 68.868 -0.004 0.000 1.040 8 T HN 0.845 nan 8.240 nan 0.000 0.492 9 G N 0.271 109.043 108.800 -0.047 0.000 2.692 9 G HA2 0.600 4.560 3.960 -0.001 0.000 0.291 9 G HA3 0.600 4.560 3.960 -0.001 0.000 0.291 9 G C -1.952 172.890 174.900 -0.097 0.000 1.423 9 G CA -0.627 44.437 45.100 -0.060 0.000 0.843 9 G HN 0.282 nan 8.290 nan 0.000 0.486 10 V N -0.386 119.469 119.914 -0.099 0.000 2.876 10 V HA 0.910 5.030 4.120 -0.001 0.000 0.312 10 V C 0.108 176.152 176.094 -0.083 0.000 1.085 10 V CA -0.523 61.714 62.300 -0.104 0.000 0.945 10 V CB 1.565 33.328 31.823 -0.099 0.000 1.017 10 V HN 1.482 nan 8.190 nan 0.000 0.428 11 A N 3.081 125.866 122.820 -0.059 0.000 2.498 11 A HA 0.965 5.285 4.320 -0.001 0.000 0.298 11 A C -1.750 175.823 177.584 -0.018 0.000 1.075 11 A CA -0.582 51.432 52.037 -0.038 0.000 0.714 11 A CB 1.890 20.873 19.000 -0.028 0.000 1.299 11 A HN 1.012 nan 8.150 nan 0.000 0.407 12 L N 1.347 122.566 121.223 -0.008 0.000 2.381 12 L HA 0.684 5.024 4.340 -0.001 0.000 0.274 12 L C -1.378 175.505 176.870 0.022 0.000 0.988 12 L CA -0.163 54.682 54.840 0.009 0.000 0.824 12 L CB 1.858 43.923 42.059 0.010 0.000 1.263 12 L HN 0.713 nan 8.230 nan 0.000 0.410 13 D N 4.630 125.053 120.400 0.038 0.000 2.505 13 D HA 0.330 4.969 4.640 -0.001 0.000 0.249 13 D C -0.839 175.511 176.300 0.084 0.000 1.082 13 D CA -0.275 53.770 54.000 0.074 0.000 0.839 13 D CB 2.108 42.976 40.800 0.114 0.000 1.317 13 D HN 0.530 nan 8.370 nan 0.000 0.497 14 L N 3.646 124.911 121.223 0.070 0.000 3.289 14 L HA 0.224 4.564 4.340 -0.001 0.000 0.291 14 L C 0.310 177.193 176.870 0.022 0.000 1.279 14 L CA 0.044 54.913 54.840 0.048 0.000 1.025 14 L CB 0.390 42.461 42.059 0.021 0.000 1.413 14 L HN 0.341 nan 8.230 nan 0.000 0.593 15 D N -0.950 119.468 120.400 0.030 0.000 2.593 15 D HA 0.146 4.785 4.640 -0.001 0.000 0.241 15 D C -0.009 176.105 176.300 -0.309 0.000 1.257 15 D CA 0.174 54.099 54.000 -0.126 0.000 0.828 15 D CB 0.262 40.964 40.800 -0.162 0.000 1.049 15 D HN 0.172 nan 8.370 nan 0.000 0.490 16 H N -0.405 118.645 119.070 -0.033 0.000 2.690 16 H HA 0.719 5.274 4.556 -0.001 0.000 0.368 16 H C -0.876 174.434 175.328 -0.030 0.000 1.150 16 H CA -0.897 55.136 56.048 -0.025 0.000 1.174 16 H CB 2.201 31.959 29.762 -0.006 0.000 1.684 16 H HN 0.039 nan 8.280 nan 0.000 0.538 17 A N 2.359 125.229 122.820 0.084 0.000 2.371 17 A HA 0.263 4.583 4.320 -0.001 0.000 0.311 17 A C -0.533 177.053 177.584 0.003 0.000 1.068 17 A CA -0.747 51.304 52.037 0.022 0.000 0.744 17 A CB 1.845 20.834 19.000 -0.018 0.000 1.239 17 A HN 0.678 nan 8.150 nan 0.000 0.435 18 Q N 1.988 121.762 119.800 -0.044 0.000 2.296 18 Q HA 0.480 4.819 4.340 -0.001 0.000 0.257 18 Q C -1.430 174.438 176.000 -0.220 0.000 0.942 18 Q CA -0.399 55.333 55.803 -0.119 0.000 0.939 18 Q CB 0.622 29.307 28.738 -0.089 0.000 1.198 18 Q HN 0.612 nan 8.270 nan 0.000 0.429 19 I N 2.944 123.246 120.570 -0.446 0.000 2.353 19 I HA 0.334 4.503 4.170 -0.001 0.000 0.293 19 I C 0.480 176.238 176.117 -0.597 0.000 0.992 19 I CA 0.086 61.041 61.300 -0.575 0.000 1.268 19 I CB 1.814 39.325 38.000 -0.815 0.000 1.387 19 I HN 0.624 nan 8.210 nan 0.000 0.478 20 G N 6.851 115.463 108.800 -0.313 0.000 2.356 20 G HA2 0.654 4.614 3.960 -0.001 0.000 0.322 20 G HA3 0.654 4.614 3.960 -0.001 0.000 0.322 20 G C -0.888 173.943 174.900 -0.115 0.000 1.125 20 G CA -0.509 44.479 45.100 -0.188 0.000 0.885 20 G HN 0.470 nan 8.290 nan 0.000 0.467 21 L N 4.570 125.777 121.223 -0.027 0.000 2.318 21 L HA 0.416 4.755 4.340 -0.001 0.000 0.277 21 L C -0.191 176.698 176.870 0.033 0.000 1.008 21 L CA -0.939 53.921 54.840 0.033 0.000 0.846 21 L CB 1.375 43.503 42.059 0.114 0.000 1.220 21 L HN 0.461 nan 8.230 nan 0.000 0.423 22 I N 0.834 121.413 120.570 0.015 0.000 2.493 22 I HA 0.751 4.920 4.170 -0.001 0.000 0.298 22 I C 0.713 176.840 176.117 0.016 0.000 0.998 22 I CA -0.335 60.974 61.300 0.014 0.000 1.137 22 I CB 1.487 39.489 38.000 0.002 0.000 1.310 22 I HN 0.728 nan 8.210 nan 0.000 0.445 23 G N 5.838 114.649 108.800 0.018 0.000 2.137 23 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.237 23 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.237 23 G C -0.064 174.848 174.900 0.021 0.000 1.002 23 G CA 0.344 45.454 45.100 0.016 0.000 0.702 23 G HN 1.144 nan 8.290 nan 0.000 0.515 24 I N -2.286 118.300 120.570 0.028 0.000 2.664 24 I HA 0.761 4.930 4.170 -0.001 0.000 0.308 24 I C -2.109 174.025 176.117 0.028 0.000 0.984 24 I CA -3.078 58.240 61.300 0.031 0.000 1.213 24 I CB 1.330 39.355 38.000 0.042 0.000 1.379 24 I HN -0.144 nan 8.210 nan 0.000 0.501 25 P HA -0.047 nan 4.420 nan 0.000 0.265 25 P C -0.829 176.485 177.300 0.024 0.000 1.187 25 P CA 0.285 63.398 63.100 0.022 0.000 0.766 25 P CB 0.289 32.001 31.700 0.021 0.000 0.820 26 D N 2.688 123.100 120.400 0.020 0.000 2.943 26 D HA 0.115 4.755 4.640 -0.001 0.000 0.249 26 D C -0.437 175.873 176.300 0.016 0.000 1.231 26 D CA 0.122 54.134 54.000 0.020 0.000 0.979 26 D CB -0.228 40.582 40.800 0.017 0.000 1.053 26 D HN 0.166 nan 8.370 nan 0.000 0.504 27 Q N 0.811 120.622 119.800 0.018 0.000 2.377 27 Q HA 0.505 4.845 4.340 -0.001 0.000 0.271 27 Q C -2.318 173.691 176.000 0.014 0.000 1.077 27 Q CA -1.841 53.971 55.803 0.014 0.000 0.820 27 Q CB 1.737 30.484 28.738 0.014 0.000 1.347 27 Q HN 0.101 nan 8.270 nan 0.000 0.444 28 P HA 0.114 nan 4.420 nan 0.000 0.267 28 P C 0.342 177.647 177.300 0.009 0.000 1.195 28 P CA 1.208 64.311 63.100 0.006 0.000 0.773 28 P CB 0.483 32.184 31.700 0.002 0.000 0.837 29 G N 1.092 109.897 108.800 0.008 0.000 2.199 29 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 29 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 29 G C 0.876 175.790 174.900 0.024 0.000 0.982 29 G CA 0.108 45.215 45.100 0.012 0.000 0.632 29 G HN 0.421 nan 8.290 nan 0.000 0.529 30 I N 1.330 121.919 120.570 0.032 0.000 2.206 30 I HA 0.059 4.229 4.170 -0.001 0.000 0.239 30 I C 3.286 179.448 176.117 0.074 0.000 1.078 30 I CA 1.940 63.268 61.300 0.047 0.000 1.367 30 I CB -1.705 36.323 38.000 0.046 0.000 1.078 30 I HN 0.347 nan 8.210 nan 0.000 0.413 31 A N 1.240 124.110 122.820 0.083 0.000 1.927 31 A HA -0.273 4.047 4.320 -0.001 0.000 0.220 31 A C 2.546 180.231 177.584 0.169 0.000 1.185 31 A CA 2.703 54.827 52.037 0.145 0.000 0.639 31 A CB -0.970 18.066 19.000 0.060 0.000 0.820 31 A HN 0.466 nan 8.150 nan 0.000 0.451 32 A N -0.639 122.219 122.820 0.064 0.000 1.877 32 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 32 A C 2.143 179.774 177.584 0.078 0.000 1.186 32 A CA 1.882 53.946 52.037 0.045 0.000 0.620 32 A CB -0.437 18.567 19.000 0.007 0.000 0.822 32 A HN 0.574 nan 8.150 nan 0.000 0.443 33 K N -0.531 119.907 120.400 0.063 0.000 2.057 33 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 33 K C 1.938 178.564 176.600 0.043 0.000 1.050 33 K CA 1.267 57.582 56.287 0.046 0.000 0.935 33 K CB -0.375 32.145 32.500 0.033 0.000 0.715 33 K HN 0.297 nan 8.250 nan 0.000 0.439 34 V N 0.992 120.934 119.914 0.046 0.000 2.233 34 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 34 V C 2.035 178.053 176.094 -0.127 0.000 1.050 34 V CA 1.874 64.145 62.300 -0.047 0.000 1.010 34 V CB -0.519 31.243 31.823 -0.101 0.000 0.637 34 V HN 0.163 nan 8.190 nan 0.000 0.444 35 F N -0.036 119.825 119.950 -0.149 0.000 2.171 35 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 35 F C 2.587 178.335 175.800 -0.086 0.000 1.090 35 F CA 1.863 59.776 58.000 -0.145 0.000 1.293 35 F CB -0.561 38.361 39.000 -0.130 0.000 1.013 35 F HN 0.160 nan 8.300 nan 0.000 0.486 36 Q N 0.893 120.766 119.800 0.122 0.000 2.124 36 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 36 Q C 2.097 178.109 176.000 0.020 0.000 0.977 36 Q CA 1.815 57.651 55.803 0.056 0.000 0.850 36 Q CB -0.551 28.211 28.738 0.040 0.000 0.901 36 Q HN 0.326 nan 8.270 nan 0.000 0.429 37 A N 0.155 122.977 122.820 0.004 0.000 1.877 37 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 37 A C 2.131 179.700 177.584 -0.025 0.000 1.186 37 A CA 1.511 53.541 52.037 -0.011 0.000 0.620 37 A CB -0.823 18.170 19.000 -0.013 0.000 0.822 37 A HN 0.449 nan 8.150 nan 0.000 0.443 38 L N -0.754 120.435 121.223 -0.057 0.000 2.083 38 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 38 L C 3.034 179.884 176.870 -0.034 0.000 1.083 38 L CA 1.006 55.807 54.840 -0.065 0.000 0.752 38 L CB -0.475 41.490 42.059 -0.156 0.000 0.899 38 L HN 0.438 nan 8.230 nan 0.000 0.433 39 A N -0.096 122.720 122.820 -0.007 0.000 1.930 39 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 39 A C 2.110 179.685 177.584 -0.014 0.000 1.175 39 A CA 1.314 53.353 52.037 0.004 0.000 0.627 39 A CB -0.399 18.619 19.000 0.029 0.000 0.815 39 A HN 0.441 nan 8.150 nan 0.000 0.443 40 E N -0.582 119.610 120.200 -0.014 0.000 2.331 40 E HA -0.148 4.202 4.350 -0.001 0.000 0.199 40 E C 1.531 178.110 176.600 -0.035 0.000 1.008 40 E CA 0.751 57.140 56.400 -0.020 0.000 0.843 40 E CB -0.064 29.628 29.700 -0.014 0.000 0.761 40 E HN 0.486 nan 8.360 nan 0.000 0.507 41 R N -1.122 119.350 120.500 -0.047 0.000 2.476 41 R HA 0.137 4.476 4.340 -0.001 0.000 0.276 41 R C 0.869 177.096 176.300 -0.122 0.000 0.941 41 R CA 0.548 56.604 56.100 -0.073 0.000 1.088 41 R CB 1.345 31.608 30.300 -0.062 0.000 1.216 41 R HN 0.204 nan 8.270 nan 0.000 0.533 42 G N 1.976 110.716 108.800 -0.101 0.000 2.141 42 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.242 42 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.242 42 G C 0.116 174.930 174.900 -0.143 0.000 0.982 42 G CA -0.193 44.833 45.100 -0.123 0.000 0.662 42 G HN 0.222 nan 8.290 nan 0.000 0.527 43 I N 1.591 122.099 120.570 -0.103 0.000 2.325 43 I HA 0.577 4.746 4.170 -0.001 0.000 0.291 43 I C 0.989 177.125 176.117 0.032 0.000 1.019 43 I CA -0.242 61.034 61.300 -0.040 0.000 1.302 43 I CB 1.373 39.377 38.000 0.007 0.000 1.401 43 I HN 0.281 nan 8.210 nan 0.000 0.485 44 A N 6.444 129.317 122.820 0.087 0.000 2.287 44 A HA 0.705 5.025 4.320 -0.001 0.000 0.273 44 A C -0.248 177.414 177.584 0.130 0.000 1.091 44 A CA -0.435 51.667 52.037 0.108 0.000 0.817 44 A CB 1.131 20.204 19.000 0.122 0.000 1.069 44 A HN 0.681 nan 8.150 nan 0.000 0.492 45 V N -0.388 119.606 119.914 0.134 0.000 2.789 45 V HA 0.572 4.691 4.120 -0.001 0.000 0.311 45 V C 0.061 176.261 176.094 0.176 0.000 1.073 45 V CA -0.160 62.232 62.300 0.153 0.000 0.921 45 V CB 1.838 33.682 31.823 0.035 0.000 1.009 45 V HN 0.973 nan 8.190 nan 0.000 0.426 46 D N 3.866 124.377 120.400 0.184 0.000 2.429 46 D HA 0.258 4.897 4.640 -0.001 0.000 0.242 46 D C 0.636 176.990 176.300 0.090 0.000 1.076 46 D CA 1.192 55.266 54.000 0.123 0.000 0.955 46 D CB 0.226 41.058 40.800 0.052 0.000 1.076 46 D HN 0.658 nan 8.370 nan 0.000 0.448 47 M N 0.231 119.877 119.600 0.076 0.000 2.644 47 M HA 0.479 4.958 4.480 -0.001 0.000 0.316 47 M C -0.924 175.465 176.300 0.149 0.000 1.200 47 M CA -0.848 54.499 55.300 0.078 0.000 0.944 47 M CB 3.112 35.723 32.600 0.019 0.000 1.691 47 M HN 0.138 nan 8.290 nan 0.000 0.471 48 I N 3.323 123.982 120.570 0.150 0.000 2.680 48 I HA 0.533 4.702 4.170 -0.001 0.000 0.291 48 I C -1.737 174.467 176.117 0.145 0.000 1.244 48 I CA -0.807 60.616 61.300 0.206 0.000 1.042 48 I CB 1.350 39.519 38.000 0.281 0.000 1.277 48 I HN 0.689 nan 8.210 nan 0.000 0.423 49 I N 4.249 124.903 120.570 0.140 0.000 3.108 49 I HA 0.664 4.834 4.170 -0.001 0.000 0.312 49 I C -1.335 174.844 176.117 0.104 0.000 1.095 49 I CA -0.535 60.821 61.300 0.093 0.000 1.000 49 I CB 1.508 39.539 38.000 0.051 0.000 1.229 49 I HN 0.880 nan 8.210 nan 0.000 0.454 50 Q N 1.198 121.040 119.800 0.072 0.000 2.685 50 Q HA 0.585 4.924 4.340 -0.001 0.000 0.301 50 Q C -0.579 175.446 176.000 0.040 0.000 0.924 50 Q CA -1.002 54.841 55.803 0.066 0.000 0.755 50 Q CB 1.429 30.213 28.738 0.076 0.000 1.470 50 Q HN 0.918 nan 8.270 nan 0.000 0.434 51 G N -0.257 108.564 108.800 0.035 0.000 2.527 51 G HA2 0.459 4.418 3.960 -0.001 0.000 0.248 51 G HA3 0.459 4.418 3.960 -0.001 0.000 0.248 51 G C 0.143 175.054 174.900 0.019 0.000 1.231 51 G CA -0.008 45.105 45.100 0.023 0.000 0.838 51 G HN 0.730 nan 8.290 nan 0.000 0.570 52 V N 0.862 120.783 119.914 0.012 0.000 2.715 52 V HA 0.620 4.740 4.120 -0.001 0.000 0.299 52 V C -0.612 175.488 176.094 0.010 0.000 1.054 52 V CA -0.692 61.614 62.300 0.010 0.000 1.077 52 V CB 0.283 32.109 31.823 0.006 0.000 0.972 52 V HN 0.921 nan 8.190 nan 0.000 0.484 53 P HA 0.628 nan 4.420 nan 0.000 0.252 53 P C 0.139 177.443 177.300 0.007 0.000 1.727 53 P CA 0.711 63.816 63.100 0.009 0.000 1.134 53 P CB -0.518 31.187 31.700 0.008 0.000 1.876 58 S N -0.560 115.145 115.700 0.009 0.000 1.794 58 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 58 S C 0.946 175.553 174.600 0.012 0.000 0.924 58 S CA 2.794 60.999 58.200 0.010 0.000 1.546 58 S CB -1.166 62.038 63.200 0.008 0.000 2.033 58 S HN 1.359 nan 8.310 nan 0.000 0.543 59 R N 1.312 121.819 120.500 0.013 0.000 2.589 59 R HA 0.691 5.031 4.340 -0.001 0.000 0.293 59 R C -0.572 175.738 176.300 0.018 0.000 0.963 59 R CA -0.404 55.705 56.100 0.015 0.000 0.905 59 R CB 1.259 31.567 30.300 0.013 0.000 1.144 59 R HN 0.633 nan 8.270 nan 0.000 0.459 60 Q N 2.073 121.886 119.800 0.023 0.000 2.413 60 Q HA 0.274 4.614 4.340 -0.001 0.000 0.276 60 Q C -1.622 174.398 176.000 0.033 0.000 1.099 60 Q CA -0.901 54.919 55.803 0.028 0.000 0.814 60 Q CB 2.372 31.129 28.738 0.033 0.000 1.379 60 Q HN 0.746 nan 8.270 nan 0.000 0.436 61 Q N 2.390 122.210 119.800 0.034 0.000 2.330 61 Q HA 0.630 4.969 4.340 -0.001 0.000 0.269 61 Q C -1.242 174.791 176.000 0.055 0.000 1.022 61 Q CA -0.542 55.283 55.803 0.038 0.000 0.796 61 Q CB 2.425 31.176 28.738 0.022 0.000 1.271 61 Q HN 0.535 nan 8.270 nan 0.000 0.450 62 M N 2.091 121.738 119.600 0.078 0.000 2.535 62 M HA 0.852 5.332 4.480 -0.001 0.000 0.314 62 M C -1.796 174.581 176.300 0.128 0.000 1.153 62 M CA -0.650 54.726 55.300 0.127 0.000 0.924 62 M CB 2.448 35.153 32.600 0.175 0.000 1.710 62 M HN 0.965 nan 8.290 nan 0.000 0.451 63 A N 3.052 125.967 122.820 0.158 0.000 2.556 63 A HA 0.957 5.277 4.320 -0.001 0.000 0.294 63 A C -1.813 175.898 177.584 0.212 0.000 1.091 63 A CA -0.530 51.545 52.037 0.063 0.000 0.704 63 A CB 1.376 20.369 19.000 -0.012 0.000 1.300 63 A HN 0.949 nan 8.150 nan 0.000 0.406 64 F N -1.460 118.483 119.950 -0.012 0.000 2.708 64 F HA 0.672 5.199 4.527 -0.000 0.000 0.309 64 F C -0.269 175.529 175.800 -0.003 0.000 1.120 64 F CA -0.377 57.616 58.000 -0.012 0.000 0.978 64 F CB 0.926 39.892 39.000 -0.056 0.000 1.283 64 F HN 0.686 nan 8.300 nan 0.000 0.439 65 T N 0.350 115.018 114.554 0.190 0.000 2.907 65 T HA 0.786 5.135 4.350 -0.001 0.000 0.284 65 T C -1.045 173.819 174.700 0.275 0.000 1.004 65 T CA -0.775 61.417 62.100 0.153 0.000 1.063 65 T CB 1.790 70.711 68.868 0.088 0.000 0.992 65 T HN 1.024 nan 8.240 nan 0.000 0.483 66 V N 1.063 121.128 119.914 0.253 0.000 3.130 66 V HA 0.604 4.724 4.120 -0.001 0.000 0.310 66 V C -0.784 175.371 176.094 0.101 0.000 1.158 66 V CA -1.329 61.103 62.300 0.220 0.000 1.029 66 V CB 2.466 34.405 31.823 0.194 0.000 1.057 66 V HN 1.043 nan 8.190 nan 0.000 0.436 67 K N 2.484 122.886 120.400 0.003 0.000 2.412 67 K HA 0.201 4.521 4.320 -0.001 0.000 0.284 67 K C 1.082 177.526 176.600 -0.261 0.000 1.046 67 K CA 0.470 56.594 56.287 -0.272 0.000 0.999 67 K CB 0.580 32.898 32.500 -0.303 0.000 0.941 67 K HN 0.576 nan 8.250 nan 0.000 0.474 68 K N 2.002 122.238 120.400 -0.274 0.000 2.189 68 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 68 K C 0.771 177.237 176.600 -0.222 0.000 1.046 68 K CA 1.936 58.109 56.287 -0.190 0.000 0.928 68 K CB 0.072 32.474 32.500 -0.163 0.000 0.720 68 K HN 0.625 nan 8.250 nan 0.000 0.458 69 D N -0.651 119.502 120.400 -0.411 0.000 2.178 69 D HA -0.109 4.530 4.640 -0.001 0.000 0.202 69 D C 0.752 176.860 176.300 -0.320 0.000 0.974 69 D CA 1.020 54.733 54.000 -0.477 0.000 0.841 69 D CB 0.086 40.395 40.800 -0.819 0.000 0.953 69 D HN 0.155 nan 8.370 nan 0.000 0.478 70 F N -0.424 119.511 119.950 -0.026 0.000 2.647 70 F HA 0.478 5.005 4.527 -0.001 0.000 0.300 70 F C 1.754 177.552 175.800 -0.003 0.000 1.106 70 F CA -0.857 57.136 58.000 -0.011 0.000 1.313 70 F CB -0.734 38.263 39.000 -0.005 0.000 1.007 70 F HN -0.161 nan 8.300 nan 0.000 0.536 71 A N -0.008 122.859 122.820 0.079 0.000 1.883 71 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 71 A C 2.393 180.011 177.584 0.056 0.000 1.186 71 A CA 1.635 53.701 52.037 0.048 0.000 0.624 71 A CB -0.450 18.547 19.000 -0.006 0.000 0.822 71 A HN 0.278 nan 8.150 nan 0.000 0.444 72 Q N -0.609 119.223 119.800 0.053 0.000 2.079 72 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 72 Q C 2.002 178.036 176.000 0.056 0.000 0.974 72 Q CA 1.648 57.477 55.803 0.043 0.000 0.840 72 Q CB -0.345 28.414 28.738 0.036 0.000 0.898 72 Q HN 0.800 nan 8.270 nan 0.000 0.430 73 E N -0.498 119.753 120.200 0.085 0.000 2.204 73 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 73 E C 1.622 178.257 176.600 0.058 0.000 0.990 73 E CA 0.782 57.223 56.400 0.067 0.000 0.821 73 E CB 0.140 29.883 29.700 0.072 0.000 0.750 73 E HN 0.311 nan 8.360 nan 0.000 0.477 74 A N 0.568 123.439 122.820 0.084 0.000 1.968 74 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 74 A C 2.086 179.715 177.584 0.075 0.000 1.169 74 A CA 0.578 52.668 52.037 0.089 0.000 0.638 74 A CB -0.275 18.807 19.000 0.136 0.000 0.812 74 A HN 0.202 nan 8.150 nan 0.000 0.446 75 L N -0.995 120.260 121.223 0.053 0.000 2.179 75 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 75 L C 2.486 179.374 176.870 0.030 0.000 1.096 75 L CA 1.065 55.926 54.840 0.036 0.000 0.779 75 L CB -0.353 41.716 42.059 0.018 0.000 0.922 75 L HN 0.470 nan 8.230 nan 0.000 0.443 76 E N 0.209 120.425 120.200 0.028 0.000 2.047 76 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 76 E C 2.247 178.858 176.600 0.019 0.000 0.987 76 E CA 1.182 57.595 56.400 0.020 0.000 0.799 76 E CB -0.147 29.564 29.700 0.018 0.000 0.752 76 E HN 0.460 nan 8.360 nan 0.000 0.449 77 A N 0.506 123.339 122.820 0.021 0.000 2.019 77 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 77 A C 1.935 179.529 177.584 0.017 0.000 1.164 77 A CA 0.966 53.010 52.037 0.013 0.000 0.644 77 A CB -0.129 18.875 19.000 0.006 0.000 0.805 77 A HN 0.112 nan 8.150 nan 0.000 0.449 78 L N -0.730 120.512 121.223 0.032 0.000 2.477 78 L HA 0.094 4.433 4.340 -0.001 0.000 0.220 78 L C 2.130 179.020 176.870 0.032 0.000 1.106 78 L CA 1.207 56.072 54.840 0.041 0.000 0.851 78 L CB -0.356 41.749 42.059 0.078 0.000 0.994 78 L HN 0.537 nan 8.230 nan 0.000 0.462 79 E N 0.599 120.814 120.200 0.025 0.000 2.047 79 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 79 E C -0.649 175.960 176.600 0.016 0.000 0.987 79 E CA 1.190 57.602 56.400 0.019 0.000 0.799 79 E CB -0.540 29.169 29.700 0.015 0.000 0.752 79 E HN 0.300 nan 8.360 nan 0.000 0.449 80 P HA -0.146 nan 4.420 nan 0.000 0.218 80 P C 1.752 179.060 177.300 0.014 0.000 1.148 80 P CA 1.049 64.156 63.100 0.012 0.000 0.822 80 P CB -0.235 31.470 31.700 0.009 0.000 0.784 81 V N -1.029 118.895 119.914 0.017 0.000 2.488 81 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 81 V C 2.264 178.372 176.094 0.023 0.000 1.046 81 V CA 1.189 63.501 62.300 0.020 0.000 1.053 81 V CB -1.347 30.489 31.823 0.022 0.000 0.679 81 V HN -0.120 nan 8.190 nan 0.000 0.458 82 L N 1.139 122.377 121.223 0.025 0.000 2.079 82 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 82 L C 2.691 179.571 176.870 0.018 0.000 1.081 82 L CA 2.438 57.293 54.840 0.024 0.000 0.752 82 L CB -1.230 40.843 42.059 0.023 0.000 0.896 82 L HN 0.445 nan 8.230 nan 0.000 0.433 83 A N -0.253 122.576 122.820 0.015 0.000 1.873 83 A HA -0.229 4.091 4.320 -0.001 0.000 0.215 83 A C 2.153 179.744 177.584 0.012 0.000 1.186 83 A CA 1.673 53.718 52.037 0.012 0.000 0.616 83 A CB -0.558 18.449 19.000 0.010 0.000 0.823 83 A HN 0.657 nan 8.150 nan 0.000 0.442 84 E N 0.295 120.502 120.200 0.013 0.000 2.112 84 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 84 E C 1.875 178.483 176.600 0.014 0.000 0.979 84 E CA 1.273 57.680 56.400 0.012 0.000 0.814 84 E CB -0.533 29.174 29.700 0.012 0.000 0.762 84 E HN 0.778 nan 8.360 nan 0.000 0.460 85 I N -2.139 118.442 120.570 0.017 0.000 2.867 85 I HA 0.393 4.563 4.170 -0.001 0.000 0.265 85 I C 1.180 177.309 176.117 0.019 0.000 1.162 85 I CA 0.466 61.778 61.300 0.019 0.000 1.471 85 I CB 0.218 38.233 38.000 0.025 0.000 1.123 85 I HN 0.220 nan 8.210 nan 0.000 0.440 86 G N 0.676 109.487 108.800 0.019 0.000 2.582 86 G HA2 0.324 4.284 3.960 -0.001 0.000 0.222 86 G HA3 0.324 4.284 3.960 -0.001 0.000 0.222 86 G C 0.174 175.087 174.900 0.020 0.000 1.311 86 G CA -0.437 44.673 45.100 0.017 0.000 0.915 86 G HN 1.632 nan 8.290 nan 0.000 0.528 87 G N -1.041 107.770 108.800 0.017 0.000 2.725 87 G HA2 0.356 4.315 3.960 -0.001 0.000 0.220 87 G HA3 0.356 4.315 3.960 -0.001 0.000 0.220 87 G C -0.279 174.630 174.900 0.014 0.000 1.357 87 G CA 1.100 46.210 45.100 0.018 0.000 0.866 87 G HN 1.753 nan 8.290 nan 0.000 0.548 88 E N -0.355 119.852 120.200 0.011 0.000 2.210 88 E HA 0.619 4.968 4.350 -0.001 0.000 0.266 88 E C 0.115 176.715 176.600 0.000 0.000 0.883 88 E CA -0.400 56.002 56.400 0.004 0.000 0.761 88 E CB 1.433 31.132 29.700 -0.001 0.000 1.156 88 E HN 1.268 nan 8.360 nan 0.000 0.412 89 A N 5.535 128.353 122.820 -0.003 0.000 2.276 89 A HA 0.520 4.839 4.320 -0.001 0.000 0.300 89 A C -0.541 177.022 177.584 -0.036 0.000 1.235 89 A CA -0.412 51.615 52.037 -0.017 0.000 0.867 89 A CB 0.066 19.064 19.000 -0.003 0.000 1.137 89 A HN 0.616 nan 8.150 nan 0.000 0.527 90 I N 3.345 123.877 120.570 -0.064 0.000 2.410 90 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 90 I C -0.446 175.613 176.117 -0.097 0.000 1.009 90 I CA -0.364 60.896 61.300 -0.066 0.000 1.111 90 I CB 1.662 39.628 38.000 -0.057 0.000 1.262 90 I HN 0.618 nan 8.210 nan 0.000 0.443 91 L N 7.122 128.300 121.223 -0.075 0.000 2.334 91 L HA 0.574 4.914 4.340 -0.001 0.000 0.277 91 L C -0.414 176.419 176.870 -0.062 0.000 1.075 91 L CA -0.237 54.555 54.840 -0.079 0.000 0.804 91 L CB 0.534 42.559 42.059 -0.057 0.000 1.174 91 L HN 0.600 nan 8.230 nan 0.000 0.438 92 R N 4.853 125.315 120.500 -0.064 0.000 2.713 92 R HA 0.237 4.576 4.340 -0.001 0.000 0.282 92 R C -2.220 174.060 176.300 -0.033 0.000 1.472 92 R CA -1.234 54.840 56.100 -0.043 0.000 1.060 92 R CB 1.242 31.516 30.300 -0.044 0.000 1.237 92 R HN 0.423 nan 8.270 nan 0.000 0.484 93 P HA -0.002 nan 4.420 nan 0.000 0.222 93 P C -0.108 177.190 177.300 -0.004 0.000 1.157 93 P CA 0.614 63.703 63.100 -0.017 0.000 0.816 93 P CB 0.296 31.983 31.700 -0.022 0.000 0.813 94 D N 1.015 121.414 120.400 -0.001 0.000 2.662 94 D HA 0.124 4.764 4.640 -0.001 0.000 0.228 94 D C 0.256 176.569 176.300 0.021 0.000 1.093 94 D CA 0.175 54.180 54.000 0.009 0.000 1.075 94 D CB -1.062 39.743 40.800 0.008 0.000 1.122 94 D HN 0.298 nan 8.370 nan 0.000 0.475 95 I N -2.288 118.297 120.570 0.026 0.000 2.603 95 I HA 0.815 4.985 4.170 -0.001 0.000 0.300 95 I C -0.485 175.660 176.117 0.046 0.000 1.017 95 I CA -1.472 59.849 61.300 0.033 0.000 1.098 95 I CB 2.215 40.228 38.000 0.022 0.000 1.279 95 I HN -0.058 nan 8.210 nan 0.000 0.437 96 A N 4.679 127.526 122.820 0.045 0.000 2.330 96 A HA 0.576 4.895 4.320 -0.001 0.000 0.327 96 A C -0.521 177.079 177.584 0.027 0.000 1.155 96 A CA -0.734 51.331 52.037 0.047 0.000 0.803 96 A CB 1.296 20.332 19.000 0.060 0.000 1.208 96 A HN 0.712 nan 8.150 nan 0.000 0.477 97 K N 3.292 123.704 120.400 0.020 0.000 2.414 97 K HA 0.437 4.757 4.320 -0.001 0.000 0.251 97 K C -1.397 175.204 176.600 0.003 0.000 1.037 97 K CA -0.133 56.146 56.287 -0.015 0.000 0.980 97 K CB 0.787 33.238 32.500 -0.082 0.000 1.280 97 K HN 0.468 nan 8.250 nan 0.000 0.451 98 V N 3.519 123.441 119.914 0.015 0.000 2.383 98 V HA 0.319 4.439 4.120 -0.001 0.000 0.275 98 V C -0.217 175.886 176.094 0.014 0.000 1.036 98 V CA -0.354 61.958 62.300 0.021 0.000 0.889 98 V CB 1.366 33.215 31.823 0.043 0.000 0.985 98 V HN 0.814 nan 8.190 nan 0.000 0.459 99 S N 5.083 120.777 115.700 -0.009 0.000 2.595 99 S HA 0.878 5.348 4.470 -0.001 0.000 0.281 99 S C -0.835 173.722 174.600 -0.071 0.000 1.117 99 S CA -0.884 57.300 58.200 -0.027 0.000 0.873 99 S CB 2.171 65.356 63.200 -0.025 0.000 1.108 99 S HN 0.652 nan 8.310 nan 0.000 0.477 100 I N -0.418 120.082 120.570 -0.116 0.000 2.474 100 I HA 0.863 5.032 4.170 -0.001 0.000 0.294 100 I C -0.304 175.727 176.117 -0.143 0.000 1.005 100 I CA -1.132 60.055 61.300 -0.188 0.000 1.113 100 I CB 1.604 39.368 38.000 -0.394 0.000 1.289 100 I HN 0.634 nan 8.210 nan 0.000 0.436 101 V N 2.327 122.169 119.914 -0.121 0.000 2.994 101 V HA 1.145 5.265 4.120 -0.001 0.000 0.318 101 V C 0.265 176.311 176.094 -0.080 0.000 1.085 101 V CA 0.220 62.471 62.300 -0.081 0.000 0.998 101 V CB 0.782 32.573 31.823 -0.053 0.000 1.063 101 V HN 1.474 nan 8.190 nan 0.000 0.447 102 G N -0.555 108.213 108.800 -0.052 0.000 2.367 102 G HA2 0.612 4.571 3.960 -0.001 0.000 0.272 102 G HA3 0.612 4.571 3.960 -0.001 0.000 0.272 102 G C -1.149 173.738 174.900 -0.022 0.000 1.271 102 G CA 0.100 45.178 45.100 -0.037 0.000 0.893 102 G HN 1.902 nan 8.290 nan 0.000 0.485 103 V N -0.441 119.466 119.914 -0.013 0.000 2.326 103 V HA 0.755 4.875 4.120 -0.001 0.000 0.281 103 V C 1.085 177.178 176.094 -0.003 0.000 1.015 103 V CA 0.348 62.645 62.300 -0.006 0.000 0.823 103 V CB 0.810 32.633 31.823 -0.001 0.000 1.009 103 V HN 2.695 nan 8.190 nan 0.000 0.436 104 G N 4.285 113.083 108.800 -0.004 0.000 2.502 104 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.273 104 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.273 104 G C 0.044 174.944 174.900 -0.001 0.000 1.021 104 G CA 0.195 45.295 45.100 -0.001 0.000 1.333 104 G HN 1.051 nan 8.290 nan 0.000 0.508 105 L N 0.399 121.618 121.223 -0.007 0.000 2.470 105 L HA 0.312 4.651 4.340 -0.001 0.000 0.219 105 L C 2.878 179.745 176.870 -0.006 0.000 1.071 105 L CA 1.841 56.674 54.840 -0.011 0.000 0.850 105 L CB -1.566 40.473 42.059 -0.034 0.000 1.040 105 L HN 0.691 nan 8.230 nan 0.000 0.475 106 A N 0.294 123.114 122.820 0.001 0.000 1.930 106 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 106 A C 2.471 180.061 177.584 0.010 0.000 1.175 106 A CA 1.763 53.806 52.037 0.009 0.000 0.627 106 A CB -0.337 18.671 19.000 0.014 0.000 0.815 106 A HN 0.421 nan 8.150 nan 0.000 0.443 107 S N 0.319 116.023 115.700 0.007 0.000 2.380 107 S HA -0.075 4.395 4.470 -0.001 0.000 0.213 107 S C 1.000 175.605 174.600 0.008 0.000 1.037 107 S CA 1.081 59.286 58.200 0.008 0.000 1.034 107 S CB -1.257 61.947 63.200 0.006 0.000 1.022 107 S HN 0.615 nan 8.310 nan 0.000 0.418 108 T N 4.183 118.742 114.554 0.008 0.000 2.542 108 T HA 0.014 4.363 4.350 -0.001 0.000 0.246 108 T C -1.496 173.209 174.700 0.007 0.000 1.052 108 T CA -0.521 61.585 62.100 0.010 0.000 1.251 108 T CB -0.145 68.734 68.868 0.018 0.000 1.031 108 T HN 0.285 nan 8.240 nan 0.000 0.498 109 P HA -0.195 nan 4.420 nan 0.000 0.210 109 P C 1.357 178.653 177.300 -0.007 0.000 1.185 109 P CA 1.406 64.507 63.100 0.002 0.000 0.924 109 P CB 0.189 31.889 31.700 0.002 0.000 0.786 110 E N 0.324 120.517 120.200 -0.012 0.000 2.445 110 E HA 0.029 4.379 4.350 -0.001 0.000 0.189 110 E C 1.633 178.215 176.600 -0.029 0.000 1.069 110 E CA 0.034 56.416 56.400 -0.029 0.000 0.871 110 E CB -1.046 28.632 29.700 -0.036 0.000 0.991 110 E HN 0.033 nan 8.360 nan 0.000 0.481 111 V N 2.013 121.934 119.914 0.012 0.000 2.237 111 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 111 V C -0.517 175.578 176.094 0.000 0.000 1.046 111 V CA 2.289 64.653 62.300 0.107 0.000 1.007 111 V CB -1.490 30.390 31.823 0.095 0.000 0.638 111 V HN 0.288 nan 8.190 nan 0.000 0.445 112 P HA -0.170 nan 4.420 nan 0.000 0.216 112 P C 1.661 178.496 177.300 -0.775 0.000 1.150 112 P CA 2.089 64.804 63.100 -0.642 0.000 0.837 112 P CB -0.202 31.240 31.700 -0.429 0.000 0.786 113 A N -0.167 122.477 122.820 -0.293 0.000 1.908 113 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 113 A C 2.292 179.816 177.584 -0.101 0.000 1.181 113 A CA 1.941 53.904 52.037 -0.125 0.000 0.627 113 A CB -1.179 17.795 19.000 -0.044 0.000 0.818 113 A HN 0.131 nan 8.150 nan 0.000 0.445 114 K N -1.304 119.028 120.400 -0.114 0.000 2.167 114 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 114 K C 2.103 178.706 176.600 0.005 0.000 1.052 114 K CA 0.986 57.192 56.287 -0.136 0.000 0.956 114 K CB -0.177 32.077 32.500 -0.410 0.000 0.735 114 K HN 0.552 nan 8.250 nan 0.000 0.451 115 M N 0.041 119.701 119.600 0.100 0.000 2.159 115 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 115 M C 1.051 177.443 176.300 0.154 0.000 1.063 115 M CA 1.651 57.040 55.300 0.148 0.000 1.110 115 M CB 0.036 32.568 32.600 -0.114 0.000 1.374 115 M HN 0.058 nan 8.290 nan 0.000 0.411 116 F N 0.103 120.111 119.950 0.098 0.000 2.335 116 F HA 0.005 4.531 4.527 -0.001 0.000 0.296 116 F C 2.423 178.241 175.800 0.031 0.000 1.091 116 F CA 0.708 58.737 58.000 0.048 0.000 1.399 116 F CB -1.234 37.785 39.000 0.031 0.000 1.067 116 F HN 0.208 nan 8.300 nan 0.000 0.520 117 Q N 0.141 120.053 119.800 0.188 0.000 2.124 117 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 117 Q C 2.467 178.517 176.000 0.083 0.000 0.977 117 Q CA 1.467 57.329 55.803 0.098 0.000 0.850 117 Q CB -0.345 28.418 28.738 0.042 0.000 0.901 117 Q HN 0.376 nan 8.270 nan 0.000 0.429 118 A N -0.009 122.871 122.820 0.100 0.000 1.933 118 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 118 A C 2.248 179.898 177.584 0.110 0.000 1.175 118 A CA 1.273 53.372 52.037 0.104 0.000 0.628 118 A CB -0.533 18.561 19.000 0.157 0.000 0.814 118 A HN 0.219 nan 8.150 nan 0.000 0.444 119 V N -0.313 119.679 119.914 0.131 0.000 2.323 119 V HA -0.182 3.938 4.120 -0.001 0.000 0.244 119 V C 3.061 179.179 176.094 0.040 0.000 1.041 119 V CA 1.794 64.151 62.300 0.095 0.000 1.025 119 V CB -1.180 30.709 31.823 0.110 0.000 0.656 119 V HN 0.599 nan 8.190 nan 0.000 0.451 120 A N 1.014 123.859 122.820 0.041 0.000 1.908 120 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 120 A C 2.423 180.013 177.584 0.010 0.000 1.181 120 A CA 2.168 54.205 52.037 0.001 0.000 0.627 120 A CB -0.942 18.069 19.000 0.018 0.000 0.818 120 A HN 0.706 nan 8.150 nan 0.000 0.445 121 S N -0.369 115.352 115.700 0.035 0.000 2.512 121 S HA -0.152 4.317 4.470 -0.001 0.000 0.253 121 S C 1.318 175.949 174.600 0.052 0.000 0.984 121 S CA 1.782 60.005 58.200 0.038 0.000 0.962 121 S CB -1.093 62.131 63.200 0.040 0.000 0.747 121 S HN 0.925 nan 8.310 nan 0.000 0.525 122 T N -4.300 110.291 114.554 0.062 0.000 3.040 122 T HA 0.580 4.930 4.350 -0.001 0.000 0.266 122 T C 1.309 176.108 174.700 0.165 0.000 1.005 122 T CA 0.391 62.563 62.100 0.121 0.000 0.906 122 T CB 0.285 69.253 68.868 0.167 0.000 1.082 122 T HN 1.132 nan 8.240 nan 0.000 0.531 123 G N 1.197 110.018 108.800 0.035 0.000 2.141 123 G HA2 0.027 3.986 3.960 -0.001 0.000 0.242 123 G HA3 0.027 3.986 3.960 -0.001 0.000 0.242 123 G C 0.185 174.843 174.900 -0.404 0.000 0.982 123 G CA -0.259 44.831 45.100 -0.017 0.000 0.662 123 G HN 1.250 nan 8.290 nan 0.000 0.527 124 A N 0.131 122.618 122.820 -0.555 0.000 2.279 124 A HA 0.660 4.979 4.320 -0.001 0.000 0.306 124 A C 0.299 177.636 177.584 -0.412 0.000 1.300 124 A CA -0.210 51.297 52.037 -0.884 0.000 0.925 124 A CB 0.397 19.014 19.000 -0.638 0.000 1.152 124 A HN 0.513 nan 8.150 nan 0.000 0.544 125 N N 2.861 121.346 118.700 -0.359 0.000 2.431 125 N HA 0.136 4.875 4.740 -0.001 0.000 0.265 125 N C -0.312 175.102 175.510 -0.161 0.000 1.184 125 N CA -0.002 52.932 53.050 -0.194 0.000 0.943 125 N CB -0.032 38.373 38.487 -0.137 0.000 1.080 125 N HN 0.583 nan 8.380 nan 0.000 0.477 126 I N 3.040 123.522 120.570 -0.146 0.000 2.618 126 I HA -0.061 4.109 4.170 -0.001 0.000 0.284 126 I C 1.119 177.161 176.117 -0.126 0.000 1.146 126 I CA 0.628 61.841 61.300 -0.145 0.000 1.425 126 I CB 0.584 38.456 38.000 -0.213 0.000 1.383 126 I HN 0.615 nan 8.210 nan 0.000 0.562 127 E N 5.970 126.110 120.200 -0.101 0.000 2.601 127 E HA 0.343 4.693 4.350 -0.001 0.000 0.219 127 E C -0.344 176.215 176.600 -0.069 0.000 0.964 127 E CA -0.039 56.315 56.400 -0.077 0.000 1.050 127 E CB 1.053 30.720 29.700 -0.056 0.000 1.068 127 E HN 0.543 nan 8.360 nan 0.000 0.496 128 M N 1.260 120.811 119.600 -0.081 0.000 2.484 128 M HA 0.355 4.834 4.480 -0.001 0.000 0.292 128 M C -2.210 174.046 176.300 -0.073 0.000 1.123 128 M CA -0.264 54.999 55.300 -0.061 0.000 0.910 128 M CB 2.292 34.871 32.600 -0.035 0.000 1.782 128 M HN -0.093 nan 8.290 nan 0.000 0.512 129 I N 2.570 123.105 120.570 -0.057 0.000 2.569 129 I HA 0.813 4.982 4.170 -0.001 0.000 0.290 129 I C -0.690 175.439 176.117 0.020 0.000 1.088 129 I CA -0.700 60.582 61.300 -0.029 0.000 1.047 129 I CB 2.167 40.112 38.000 -0.092 0.000 1.237 129 I HN 0.718 nan 8.210 nan 0.000 0.421 130 A N 3.595 126.442 122.820 0.045 0.000 2.365 130 A HA 0.946 5.265 4.320 -0.001 0.000 0.318 130 A C -0.484 177.137 177.584 0.063 0.000 1.091 130 A CA -0.543 51.521 52.037 0.045 0.000 0.763 130 A CB 1.487 20.503 19.000 0.027 0.000 1.248 130 A HN 0.685 nan 8.150 nan 0.000 0.442 131 T N -0.706 113.881 114.554 0.055 0.000 2.991 131 T HA 0.765 5.114 4.350 -0.001 0.000 0.303 131 T C -0.212 174.507 174.700 0.031 0.000 1.015 131 T CA 0.024 62.156 62.100 0.052 0.000 1.007 131 T CB 1.121 70.032 68.868 0.072 0.000 1.034 131 T HN 1.787 nan 8.240 nan 0.000 0.446 132 S N 1.666 117.377 115.700 0.019 0.000 2.973 132 S HA 0.565 5.035 4.470 -0.001 0.000 0.317 132 S C 0.082 174.684 174.600 0.004 0.000 1.196 132 S CA -0.800 57.407 58.200 0.011 0.000 0.894 132 S CB 1.201 64.407 63.200 0.009 0.000 1.292 132 S HN 0.465 nan 8.310 nan 0.000 0.614 133 E N 0.417 120.618 120.200 0.002 0.000 2.318 133 E HA 0.100 4.450 4.350 -0.001 0.000 0.193 133 E C 2.040 178.636 176.600 -0.007 0.000 0.998 133 E CA 0.919 57.318 56.400 -0.002 0.000 0.859 133 E CB -0.354 29.346 29.700 -0.000 0.000 0.812 133 E HN 0.477 nan 8.360 nan 0.000 0.492 134 V N 0.994 120.904 119.914 -0.007 0.000 2.379 134 V HA -0.021 4.099 4.120 -0.001 0.000 0.243 134 V C 1.263 177.344 176.094 -0.022 0.000 1.035 134 V CA 1.240 63.534 62.300 -0.011 0.000 1.035 134 V CB -0.572 31.248 31.823 -0.006 0.000 0.673 134 V HN 0.200 nan 8.190 nan 0.000 0.457 135 R N 0.810 121.298 120.500 -0.020 0.000 2.690 135 R HA 0.666 5.006 4.340 -0.001 0.000 0.269 135 R C -1.598 174.690 176.300 -0.019 0.000 1.037 135 R CA -0.880 55.202 56.100 -0.031 0.000 0.877 135 R CB 1.588 31.870 30.300 -0.029 0.000 1.255 135 R HN 0.256 nan 8.270 nan 0.000 0.467 136 I N -0.429 120.124 120.570 -0.028 0.000 2.439 136 I HA 0.576 4.746 4.170 -0.001 0.000 0.285 136 I C -1.167 174.967 176.117 0.029 0.000 1.021 136 I CA -0.648 60.658 61.300 0.010 0.000 1.091 136 I CB 2.498 40.504 38.000 0.011 0.000 1.242 136 I HN 0.525 nan 8.210 nan 0.000 0.439 137 S N 5.384 121.113 115.700 0.048 0.000 2.472 137 S HA 0.761 5.230 4.470 -0.001 0.000 0.303 137 S C -0.215 174.419 174.600 0.057 0.000 1.099 137 S CA -0.709 57.511 58.200 0.034 0.000 1.077 137 S CB 2.171 65.367 63.200 -0.006 0.000 1.031 137 S HN 0.708 nan 8.310 nan 0.000 0.487 138 V N 0.677 120.623 119.914 0.054 0.000 2.769 138 V HA 0.679 4.798 4.120 -0.001 0.000 0.312 138 V C -0.857 175.234 176.094 -0.005 0.000 1.061 138 V CA -0.917 61.400 62.300 0.028 0.000 0.931 138 V CB 1.328 33.187 31.823 0.060 0.000 1.010 138 V HN 0.690 nan 8.190 nan 0.000 0.433 139 I N 6.259 126.811 120.570 -0.029 0.000 2.331 139 I HA 0.550 4.719 4.170 -0.001 0.000 0.292 139 I C -0.043 176.057 176.117 -0.028 0.000 0.998 139 I CA -0.192 61.092 61.300 -0.028 0.000 1.267 139 I CB 1.324 39.303 38.000 -0.035 0.000 1.386 139 I HN 0.797 nan 8.210 nan 0.000 0.476 140 I N 6.228 126.794 120.570 -0.007 0.000 3.174 140 I HA 0.713 4.882 4.170 -0.001 0.000 0.313 140 I C -3.089 173.053 176.117 0.042 0.000 1.155 140 I CA -2.794 58.502 61.300 -0.006 0.000 0.977 140 I CB 1.577 39.565 38.000 -0.020 0.000 1.248 140 I HN 0.105 nan 8.210 nan 0.000 0.453 141 P HA 0.305 nan 4.420 nan 0.000 0.274 141 P C 0.467 177.863 177.300 0.160 0.000 1.231 141 P CA 0.027 63.203 63.100 0.126 0.000 0.790 141 P CB 0.782 32.590 31.700 0.180 0.000 0.951 142 A N 2.910 125.785 122.820 0.092 0.000 1.917 142 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 142 A C 1.826 179.438 177.584 0.046 0.000 1.182 142 A CA 2.119 54.193 52.037 0.062 0.000 0.633 142 A CB -1.406 17.611 19.000 0.029 0.000 0.819 142 A HN 0.736 nan 8.150 nan 0.000 0.448 143 E N -1.618 118.587 120.200 0.008 0.000 2.267 143 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 143 E C 1.208 177.689 176.600 -0.198 0.000 0.998 143 E CA 1.544 57.868 56.400 -0.128 0.000 0.830 143 E CB -0.529 29.033 29.700 -0.230 0.000 0.751 143 E HN 0.789 nan 8.360 nan 0.000 0.491 144 Y N 0.266 120.572 120.300 0.010 0.000 2.466 144 Y HA 0.372 4.921 4.550 -0.001 0.000 0.272 144 Y C 2.336 178.248 175.900 0.020 0.000 1.169 144 Y CA 0.090 58.200 58.100 0.016 0.000 1.285 144 Y CB 0.160 38.630 38.460 0.017 0.000 1.078 144 Y HN 0.170 nan 8.280 nan 0.000 0.523 145 A N 0.589 123.485 122.820 0.127 0.000 1.873 145 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 145 A C 2.163 179.791 177.584 0.072 0.000 1.193 145 A CA 2.251 54.341 52.037 0.088 0.000 0.629 145 A CB -0.588 18.445 19.000 0.056 0.000 0.826 145 A HN 0.523 nan 8.150 nan 0.000 0.447 146 E N -0.416 119.815 120.200 0.052 0.000 2.031 146 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 146 E C 2.206 178.844 176.600 0.064 0.000 0.994 146 E CA 1.069 57.496 56.400 0.045 0.000 0.800 146 E CB -0.289 29.425 29.700 0.024 0.000 0.752 146 E HN 0.515 nan 8.360 nan 0.000 0.447 147 A N 1.186 124.050 122.820 0.075 0.000 1.902 147 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 147 A C 2.374 180.028 177.584 0.117 0.000 1.181 147 A CA 1.950 54.044 52.037 0.095 0.000 0.623 147 A CB -0.788 18.280 19.000 0.113 0.000 0.818 147 A HN 0.431 nan 8.150 nan 0.000 0.443 148 A N -0.492 122.407 122.820 0.133 0.000 1.873 148 A HA -0.010 4.310 4.320 -0.001 0.000 0.215 148 A C 2.146 179.795 177.584 0.108 0.000 1.186 148 A CA 1.676 53.786 52.037 0.121 0.000 0.616 148 A CB -0.690 18.380 19.000 0.118 0.000 0.823 148 A HN 0.734 nan 8.150 nan 0.000 0.442 149 L N 0.077 121.355 121.223 0.091 0.000 2.042 149 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 149 L C 2.849 179.789 176.870 0.117 0.000 1.076 149 L CA 2.869 57.757 54.840 0.080 0.000 0.749 149 L CB -0.847 41.240 42.059 0.048 0.000 0.893 149 L HN 0.452 nan 8.230 nan 0.000 0.432 150 R N -0.186 120.384 120.500 0.116 0.000 2.070 150 R HA 0.018 4.358 4.340 -0.001 0.000 0.233 150 R C 2.322 178.710 176.300 0.147 0.000 1.137 150 R CA 1.902 58.086 56.100 0.140 0.000 0.945 150 R CB -1.980 28.379 30.300 0.100 0.000 0.845 150 R HN 0.664 nan 8.270 nan 0.000 0.430 151 A N 0.373 123.265 122.820 0.120 0.000 1.933 151 A HA 0.037 4.357 4.320 -0.001 0.000 0.218 151 A C 2.558 180.229 177.584 0.145 0.000 1.175 151 A CA 1.609 53.710 52.037 0.108 0.000 0.628 151 A CB -0.439 18.618 19.000 0.095 0.000 0.814 151 A HN 0.352 nan 8.150 nan 0.000 0.444 152 V N -0.365 119.656 119.914 0.179 0.000 2.594 152 V HA -0.242 3.878 4.120 -0.001 0.000 0.253 152 V C 2.435 178.730 176.094 0.334 0.000 1.069 152 V CA 2.383 64.832 62.300 0.249 0.000 1.082 152 V CB -0.959 30.964 31.823 0.166 0.000 0.680 152 V HN 0.835 nan 8.190 nan 0.000 0.469 153 H N 0.203 119.356 119.070 0.138 0.000 2.355 153 H HA -0.058 4.497 4.556 -0.001 0.000 0.303 153 H C 2.267 177.671 175.328 0.127 0.000 1.061 153 H CA 1.820 57.941 56.048 0.121 0.000 1.368 153 H CB -0.089 29.713 29.762 0.068 0.000 1.412 153 H HN 0.286 nan 8.280 nan 0.000 0.523 154 Q N 0.275 120.064 119.800 -0.019 0.000 2.152 154 Q HA -0.090 4.250 4.340 -0.001 0.000 0.206 154 Q C 2.343 178.312 176.000 -0.052 0.000 0.985 154 Q CA 1.973 57.718 55.803 -0.096 0.000 0.863 154 Q CB -0.529 28.187 28.738 -0.037 0.000 0.904 154 Q HN 0.605 nan 8.270 nan 0.000 0.422 155 A N -1.588 121.243 122.820 0.018 0.000 2.014 155 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 155 A C 1.376 178.809 177.584 -0.251 0.000 1.163 155 A CA 1.004 52.970 52.037 -0.119 0.000 0.652 155 A CB -0.283 18.631 19.000 -0.144 0.000 0.808 155 A HN 0.413 nan 8.150 nan 0.000 0.449 156 F N -1.495 118.446 119.950 -0.016 0.000 2.724 156 F HA 0.379 4.906 4.527 -0.001 0.000 0.306 156 F C 0.849 176.648 175.800 -0.002 0.000 1.100 156 F CA 0.347 58.346 58.000 -0.002 0.000 1.255 156 F CB 0.676 39.689 39.000 0.023 0.000 1.072 156 F HN 0.197 nan 8.300 nan 0.000 0.589 157 E N 0.000 120.269 120.200 0.115 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 157 E CA 0.000 56.432 56.400 0.054 0.000 0.976 157 E CB 0.000 29.778 29.700 0.130 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440