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 1nox_1_A DATA FIRST_RESID 6 DATA SEQUENCE PVLDAKTAAL KRRSIRRYRK DPVPEGLLRE ILEAALRAPS AWNLQPWRIV DATA SEQUENCE VVRDPATKRA LREAAFGQAH VEEAPVVLVL YADLEDALAH LDEVIHPGVQ DATA SEQUENCE GERREAQKQA IQRAFAAMGQ EARKAWASGQ SYILLGYLLL LLEAYGLGSV DATA SEQUENCE PMLGFDPERV RAILGLPSRA AIPALVALGY PAEEGYPSHR LPLERVVLWR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.215 177.300 -0.142 0.000 1.155 6 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 6 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 7 V N 1.699 121.473 119.914 -0.234 0.000 2.644 7 V HA -0.062 4.056 4.120 -0.003 0.000 0.305 7 V C 1.516 177.500 176.094 -0.184 0.000 1.053 7 V CA 0.264 62.366 62.300 -0.330 0.000 1.186 7 V CB 0.217 31.754 31.823 -0.476 0.000 0.895 7 V HN 0.289 nan 8.190 nan 0.000 0.490 8 L N 4.150 125.286 121.223 -0.145 0.000 2.473 8 L HA 0.203 4.542 4.340 -0.003 0.000 0.268 8 L C 0.756 177.579 176.870 -0.077 0.000 1.215 8 L CA -0.404 54.385 54.840 -0.086 0.000 0.823 8 L CB 0.290 42.314 42.059 -0.058 0.000 1.099 8 L HN 0.877 nan 8.230 nan 0.000 0.483 9 D N 0.557 120.924 120.400 -0.056 0.000 2.382 9 D HA 0.178 4.816 4.640 -0.003 0.000 0.240 9 D C 0.789 177.062 176.300 -0.046 0.000 1.146 9 D CA 0.063 54.034 54.000 -0.049 0.000 0.897 9 D CB 1.128 41.906 40.800 -0.036 0.000 1.197 9 D HN 0.564 nan 8.370 nan 0.000 0.432 10 A N 1.659 124.450 122.820 -0.049 0.000 1.969 10 A HA -0.193 4.126 4.320 -0.003 0.000 0.218 10 A C 2.030 179.590 177.584 -0.039 0.000 1.169 10 A CA 1.422 53.428 52.037 -0.053 0.000 0.635 10 A CB -0.731 18.230 19.000 -0.066 0.000 0.810 10 A HN 0.714 nan 8.150 nan 0.000 0.445 11 K N -0.645 119.737 120.400 -0.030 0.000 2.025 11 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 11 K C 1.908 178.497 176.600 -0.018 0.000 1.049 11 K CA 1.818 58.092 56.287 -0.021 0.000 0.933 11 K CB -0.361 32.130 32.500 -0.015 0.000 0.714 11 K HN 0.400 nan 8.250 nan 0.000 0.438 12 T N 1.004 115.546 114.554 -0.020 0.000 2.788 12 T HA -0.115 4.233 4.350 -0.003 0.000 0.268 12 T C 1.861 176.552 174.700 -0.016 0.000 1.044 12 T CA 1.289 63.379 62.100 -0.017 0.000 1.139 12 T CB -0.267 68.590 68.868 -0.019 0.000 0.867 12 T HN 0.421 nan 8.240 nan 0.000 0.454 13 A N 1.473 124.280 122.820 -0.021 0.000 1.877 13 A HA 0.123 4.442 4.320 -0.003 0.000 0.216 13 A C 2.645 180.221 177.584 -0.013 0.000 1.186 13 A CA 1.881 53.908 52.037 -0.017 0.000 0.620 13 A CB -1.110 17.876 19.000 -0.022 0.000 0.822 13 A HN 0.512 nan 8.150 nan 0.000 0.443 14 A N -0.417 122.393 122.820 -0.017 0.000 1.898 14 A HA 0.022 4.340 4.320 -0.003 0.000 0.216 14 A C 2.132 179.712 177.584 -0.006 0.000 1.181 14 A CA 1.423 53.453 52.037 -0.012 0.000 0.620 14 A CB -0.554 18.437 19.000 -0.015 0.000 0.819 14 A HN 0.465 nan 8.150 nan 0.000 0.442 15 L N -1.053 120.167 121.223 -0.006 0.000 2.217 15 L HA -0.068 4.271 4.340 -0.003 0.000 0.211 15 L C 2.494 179.364 176.870 0.001 0.000 1.107 15 L CA 1.560 56.399 54.840 -0.002 0.000 0.783 15 L CB -0.238 41.819 42.059 -0.003 0.000 0.919 15 L HN 0.418 nan 8.230 nan 0.000 0.442 16 K N 0.504 120.903 120.400 -0.001 0.000 2.356 16 K HA -0.004 4.315 4.320 -0.003 0.000 0.195 16 K C 1.046 177.647 176.600 0.001 0.000 1.037 16 K CA -0.217 56.070 56.287 0.001 0.000 1.014 16 K CB 0.391 32.890 32.500 -0.002 0.000 0.815 16 K HN 0.045 nan 8.250 nan 0.000 0.507 17 R N 1.647 122.147 120.500 0.001 0.000 2.570 17 R HA 0.029 4.367 4.340 -0.003 0.000 0.277 17 R C -0.844 175.455 176.300 -0.001 0.000 1.039 17 R CA 0.422 56.522 56.100 -0.001 0.000 1.065 17 R CB 0.463 30.764 30.300 0.001 0.000 0.964 17 R HN 0.098 nan 8.270 nan 0.000 0.428 18 R N 1.952 122.445 120.500 -0.012 0.000 2.795 18 R HA 0.281 4.620 4.340 -0.003 0.000 0.275 18 R C -0.707 175.569 176.300 -0.041 0.000 0.981 18 R CA -0.889 55.198 56.100 -0.022 0.000 0.917 18 R CB 2.189 32.467 30.300 -0.038 0.000 1.202 18 R HN 0.523 nan 8.270 nan 0.000 0.469 19 S N 1.826 117.498 115.700 -0.046 0.000 2.564 19 S HA 0.275 4.744 4.470 -0.003 0.000 0.278 19 S C 0.033 174.550 174.600 -0.138 0.000 1.333 19 S CA -0.171 57.992 58.200 -0.063 0.000 1.048 19 S CB 0.330 63.502 63.200 -0.047 0.000 0.900 19 S HN 0.248 nan 8.310 nan 0.000 0.505 20 I N 2.980 123.473 120.570 -0.129 0.000 2.433 20 I HA 0.410 4.579 4.170 -0.003 0.000 0.292 20 I C 0.813 176.735 176.117 -0.326 0.000 1.001 20 I CA -0.299 60.860 61.300 -0.235 0.000 1.119 20 I CB 1.754 39.658 38.000 -0.159 0.000 1.289 20 I HN 0.719 nan 8.210 nan 0.000 0.438 21 R N 4.107 124.324 120.500 -0.472 0.000 2.549 21 R HA 0.313 4.651 4.340 -0.003 0.000 0.344 21 R C -0.090 175.903 176.300 -0.511 0.000 0.979 21 R CA -0.211 55.616 56.100 -0.455 0.000 1.140 21 R CB 1.028 31.116 30.300 -0.354 0.000 1.377 21 R HN 0.440 nan 8.270 nan 0.000 0.541 22 R N 0.508 120.559 120.500 -0.749 0.000 2.532 22 R HA 0.379 4.717 4.340 -0.003 0.000 0.297 22 R C -1.510 174.357 176.300 -0.723 0.000 0.984 22 R CA -0.596 55.182 56.100 -0.537 0.000 0.884 22 R CB 1.870 32.023 30.300 -0.245 0.000 1.182 22 R HN -0.089 nan 8.270 nan 0.000 0.442 23 Y N 0.474 120.792 120.300 0.029 0.000 2.576 23 Y HA 0.456 5.004 4.550 -0.003 0.000 0.346 23 Y C 0.746 176.679 175.900 0.054 0.000 1.018 23 Y CA -1.178 56.947 58.100 0.042 0.000 1.050 23 Y CB 1.338 39.824 38.460 0.043 0.000 1.280 23 Y HN 0.210 nan 8.280 nan 0.000 0.474 24 R N 0.832 121.475 120.500 0.238 0.000 2.726 24 R HA 0.183 4.521 4.340 -0.003 0.000 0.272 24 R C 0.459 176.858 176.300 0.164 0.000 1.097 24 R CA -0.588 55.608 56.100 0.160 0.000 1.198 24 R CB 0.488 30.872 30.300 0.141 0.000 1.114 24 R HN 0.561 nan 8.270 nan 0.000 0.550 25 K N 1.102 121.563 120.400 0.102 0.000 2.444 25 K HA 0.050 4.368 4.320 -0.003 0.000 0.193 25 K C -0.294 176.353 176.600 0.077 0.000 1.024 25 K CA 0.435 56.772 56.287 0.084 0.000 1.077 25 K CB 0.062 32.594 32.500 0.054 0.000 0.833 25 K HN 0.521 nan 8.250 nan 0.000 0.517 26 D N 3.422 123.875 120.400 0.089 0.000 2.424 26 D HA 0.060 4.698 4.640 -0.003 0.000 0.244 26 D C -2.020 174.368 176.300 0.147 0.000 1.134 26 D CA -0.925 53.119 54.000 0.074 0.000 0.881 26 D CB 0.913 41.705 40.800 -0.014 0.000 1.191 26 D HN 0.052 nan 8.370 nan 0.000 0.445 27 P HA 0.062 nan 4.420 nan 0.000 0.274 27 P C -0.405 177.004 177.300 0.182 0.000 1.237 27 P CA -0.423 62.737 63.100 0.100 0.000 0.793 27 P CB 0.906 32.639 31.700 0.054 0.000 0.977 28 V N 3.821 123.798 119.914 0.105 0.000 2.364 28 V HA 0.214 4.332 4.120 -0.003 0.000 0.272 28 V C -1.893 174.233 176.094 0.052 0.000 1.036 28 V CA -1.544 60.810 62.300 0.090 0.000 0.880 28 V CB 0.421 32.201 31.823 -0.071 0.000 0.991 28 V HN 0.569 nan 8.190 nan 0.000 0.460 29 P HA 0.086 nan 4.420 nan 0.000 0.265 29 P C 0.843 178.147 177.300 0.007 0.000 1.193 29 P CA 0.004 63.129 63.100 0.042 0.000 0.765 29 P CB 0.822 32.556 31.700 0.057 0.000 0.823 30 E N 2.111 122.310 120.200 -0.002 0.000 2.110 30 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 30 E C 2.034 178.621 176.600 -0.020 0.000 0.988 30 E CA 1.438 57.828 56.400 -0.018 0.000 0.804 30 E CB -0.579 29.113 29.700 -0.014 0.000 0.745 30 E HN 0.684 nan 8.360 nan 0.000 0.458 31 G N 1.269 110.065 108.800 -0.007 0.000 2.442 31 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 31 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 31 G C 1.475 176.366 174.900 -0.016 0.000 1.141 31 G CA 0.863 45.960 45.100 -0.006 0.000 0.763 31 G HN 0.298 nan 8.290 nan 0.000 0.554 32 L N -0.078 121.136 121.223 -0.015 0.000 2.044 32 L HA 0.169 4.507 4.340 -0.003 0.000 0.205 32 L C 2.516 179.310 176.870 -0.128 0.000 1.075 32 L CA 1.312 56.127 54.840 -0.042 0.000 0.747 32 L CB -0.666 41.395 42.059 0.003 0.000 0.903 32 L HN 0.157 nan 8.230 nan 0.000 0.435 33 L N 0.024 121.182 121.223 -0.110 0.000 2.042 33 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 33 L C 2.807 179.600 176.870 -0.129 0.000 1.076 33 L CA 1.980 56.737 54.840 -0.137 0.000 0.749 33 L CB -0.767 41.230 42.059 -0.104 0.000 0.893 33 L HN 0.383 nan 8.230 nan 0.000 0.432 34 R N -0.598 119.850 120.500 -0.086 0.000 2.096 34 R HA -0.218 4.120 4.340 -0.003 0.000 0.235 34 R C 2.278 178.532 176.300 -0.077 0.000 1.127 34 R CA 1.738 57.797 56.100 -0.068 0.000 0.968 34 R CB -0.254 30.023 30.300 -0.039 0.000 0.861 34 R HN 0.594 nan 8.270 nan 0.000 0.440 35 E N 0.411 120.558 120.200 -0.087 0.000 2.077 35 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 35 E C 1.984 178.493 176.600 -0.152 0.000 0.989 35 E CA 1.372 57.725 56.400 -0.077 0.000 0.800 35 E CB -0.076 29.603 29.700 -0.034 0.000 0.746 35 E HN 0.427 nan 8.360 nan 0.000 0.452 36 I N 0.836 121.222 120.570 -0.307 0.000 2.179 36 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 36 I C 2.409 178.419 176.117 -0.179 0.000 1.088 36 I CA 0.905 61.985 61.300 -0.367 0.000 1.357 36 I CB -0.197 37.513 38.000 -0.484 0.000 1.051 36 I HN 0.211 nan 8.210 nan 0.000 0.409 37 L N 0.301 121.437 121.223 -0.146 0.000 2.131 37 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 37 L C 2.563 179.393 176.870 -0.067 0.000 1.092 37 L CA 1.331 56.108 54.840 -0.105 0.000 0.759 37 L CB -0.578 41.424 42.059 -0.094 0.000 0.903 37 L HN 0.321 nan 8.230 nan 0.000 0.435 38 E N 0.425 120.597 120.200 -0.047 0.000 2.153 38 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 38 E C 2.184 178.791 176.600 0.012 0.000 0.988 38 E CA 1.140 57.533 56.400 -0.011 0.000 0.811 38 E CB 0.070 29.768 29.700 -0.003 0.000 0.746 38 E HN 0.471 nan 8.360 nan 0.000 0.466 39 A N 0.894 123.721 122.820 0.013 0.000 1.898 39 A HA 0.071 4.389 4.320 -0.003 0.000 0.214 39 A C 2.345 179.984 177.584 0.092 0.000 1.183 39 A CA 1.284 53.357 52.037 0.059 0.000 0.622 39 A CB -0.539 18.503 19.000 0.070 0.000 0.824 39 A HN 0.379 nan 8.150 nan 0.000 0.444 40 A N -0.201 122.642 122.820 0.038 0.000 1.969 40 A HA 0.023 4.341 4.320 -0.003 0.000 0.218 40 A C 1.959 179.485 177.584 -0.096 0.000 1.169 40 A CA 1.253 53.316 52.037 0.043 0.000 0.635 40 A CB -0.567 18.392 19.000 -0.069 0.000 0.810 40 A HN 0.450 nan 8.150 nan 0.000 0.445 41 L N -0.562 120.601 121.223 -0.099 0.000 2.549 41 L HA -0.047 4.292 4.340 -0.003 0.000 0.229 41 L C 1.875 178.763 176.870 0.031 0.000 1.158 41 L CA 0.167 54.957 54.840 -0.083 0.000 0.842 41 L CB -0.235 41.829 42.059 0.009 0.000 0.952 41 L HN 0.224 nan 8.230 nan 0.000 0.452 42 R N 0.518 121.044 120.500 0.042 0.000 2.319 42 R HA 0.197 4.535 4.340 -0.003 0.000 0.204 42 R C 0.768 177.060 176.300 -0.013 0.000 0.954 42 R CA 0.090 56.241 56.100 0.085 0.000 1.066 42 R CB -0.639 29.747 30.300 0.144 0.000 0.991 42 R HN 0.176 nan 8.270 nan 0.000 0.486 43 A N 3.395 126.021 122.820 -0.324 0.000 2.483 43 A HA 0.238 4.556 4.320 -0.003 0.000 0.238 43 A C -1.829 175.679 177.584 -0.126 0.000 1.070 43 A CA -0.765 50.801 52.037 -0.784 0.000 0.770 43 A CB -0.192 18.137 19.000 -1.117 0.000 1.008 43 A HN 0.010 nan 8.150 nan 0.000 0.497 44 P HA 0.418 nan 4.420 nan 0.000 0.279 44 P C -0.658 176.734 177.300 0.154 0.000 1.252 44 P CA -0.217 62.927 63.100 0.073 0.000 0.811 44 P CB 1.425 33.155 31.700 0.049 0.000 1.035 45 S N -0.674 115.091 115.700 0.109 0.000 2.579 45 S HA 0.687 5.156 4.470 -0.003 0.000 0.272 45 S C -0.589 174.033 174.600 0.038 0.000 1.141 45 S CA -1.019 57.207 58.200 0.043 0.000 0.843 45 S CB 1.049 64.173 63.200 -0.127 0.000 1.122 45 S HN 0.594 nan 8.310 nan 0.000 0.468 46 A N 1.765 124.599 122.820 0.022 0.000 2.546 46 A HA 0.405 4.723 4.320 -0.003 0.000 0.243 46 A C 0.604 178.335 177.584 0.244 0.000 1.063 46 A CA 0.217 52.284 52.037 0.050 0.000 0.757 46 A CB -1.102 17.933 19.000 0.058 0.000 0.991 46 A HN 1.379 nan 8.150 nan 0.000 0.503 47 W N 0.942 122.323 121.300 0.135 0.000 3.904 47 W HA -0.243 4.416 4.660 -0.003 0.000 0.312 47 W C 0.811 177.337 176.519 0.012 0.000 1.159 47 W CA 1.190 58.586 57.345 0.086 0.000 0.704 47 W CB -2.143 27.383 29.460 0.111 0.000 2.209 47 W HN 1.217 nan 8.180 nan 0.000 1.468 48 N N -0.240 118.560 118.700 0.165 0.000 2.708 48 N HA -0.235 4.503 4.740 -0.003 0.000 0.249 48 N C 0.892 176.380 175.510 -0.037 0.000 1.097 48 N CA 1.484 54.550 53.050 0.026 0.000 0.710 48 N CB -1.227 37.239 38.487 -0.035 0.000 1.032 48 N HN 0.444 nan 8.380 nan 0.000 0.551 49 L N -0.220 121.016 121.223 0.021 0.000 2.217 49 L HA -0.042 4.296 4.340 -0.003 0.000 0.211 49 L C 0.759 177.452 176.870 -0.294 0.000 1.107 49 L CA 0.931 55.752 54.840 -0.031 0.000 0.783 49 L CB -0.245 41.922 42.059 0.181 0.000 0.919 49 L HN 0.412 nan 8.230 nan 0.000 0.442 50 Q N -0.460 118.959 119.800 -0.634 0.000 2.447 50 Q HA -0.185 4.154 4.340 -0.003 0.000 0.348 50 Q C -1.777 173.585 176.000 -1.063 0.000 1.421 50 Q CA 0.085 55.063 55.803 -1.374 0.000 0.978 50 Q CB -0.906 27.310 28.738 -0.871 0.000 1.191 50 Q HN 0.390 nan 8.270 nan 0.000 0.371 51 P HA -0.079 nan 4.420 nan 0.000 0.253 51 P C -0.345 176.810 177.300 -0.243 0.000 1.260 51 P CA 0.373 63.269 63.100 -0.342 0.000 0.800 51 P CB -0.150 31.474 31.700 -0.127 0.000 1.162 52 W N 1.361 122.569 121.300 -0.153 0.000 2.251 52 W HA 0.595 5.253 4.660 -0.003 0.000 0.329 52 W C 0.035 176.368 176.519 -0.309 0.000 1.234 52 W CA -0.752 56.457 57.345 -0.227 0.000 1.228 52 W CB 0.157 29.504 29.460 -0.187 0.000 1.135 52 W HN -0.279 nan 8.180 nan 0.000 0.576 53 R N 3.035 123.397 120.500 -0.230 0.000 2.651 53 R HA 0.614 4.952 4.340 -0.003 0.000 0.278 53 R C -1.337 174.732 176.300 -0.386 0.000 1.010 53 R CA -1.280 54.539 56.100 -0.469 0.000 0.896 53 R CB 2.019 31.659 30.300 -1.100 0.000 1.211 53 R HN 0.750 nan 8.270 nan 0.000 0.456 54 I N 1.409 121.896 120.570 -0.139 0.000 2.545 54 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 54 I C -0.405 175.750 176.117 0.064 0.000 1.040 54 I CA -1.187 60.098 61.300 -0.024 0.000 1.068 54 I CB 2.564 40.533 38.000 -0.052 0.000 1.251 54 I HN 0.077 nan 8.210 nan 0.000 0.424 55 V N 6.446 126.417 119.914 0.096 0.000 2.417 55 V HA 0.330 4.448 4.120 -0.003 0.000 0.291 55 V C -0.054 176.041 176.094 0.001 0.000 1.024 55 V CA -0.765 61.572 62.300 0.061 0.000 0.861 55 V CB 1.897 33.757 31.823 0.061 0.000 0.985 55 V HN 0.386 nan 8.190 nan 0.000 0.436 56 V N 6.080 125.985 119.914 -0.016 0.000 2.368 56 V HA 0.287 4.405 4.120 -0.003 0.000 0.266 56 V C 0.039 176.108 176.094 -0.042 0.000 1.045 56 V CA -0.337 61.940 62.300 -0.039 0.000 0.899 56 V CB 1.386 33.184 31.823 -0.043 0.000 1.006 56 V HN 0.624 nan 8.190 nan 0.000 0.470 57 V N 6.965 126.846 119.914 -0.053 0.000 2.370 57 V HA 0.441 4.560 4.120 -0.003 0.000 0.279 57 V C 0.764 176.824 176.094 -0.057 0.000 1.029 57 V CA -0.368 61.900 62.300 -0.054 0.000 0.870 57 V CB 1.288 33.073 31.823 -0.063 0.000 0.984 57 V HN 0.847 nan 8.190 nan 0.000 0.451 58 R N 1.308 121.780 120.500 -0.047 0.000 2.453 58 R HA 0.164 4.502 4.340 -0.003 0.000 0.233 58 R C 0.167 176.446 176.300 -0.035 0.000 0.895 58 R CA -0.371 55.703 56.100 -0.044 0.000 1.028 58 R CB 0.456 30.734 30.300 -0.037 0.000 1.255 58 R HN 0.771 nan 8.270 nan 0.000 0.571 59 D N 1.827 122.207 120.400 -0.034 0.000 2.450 59 D HA 0.007 4.645 4.640 -0.003 0.000 0.247 59 D C -1.635 174.647 176.300 -0.029 0.000 1.162 59 D CA -1.506 52.477 54.000 -0.028 0.000 0.879 59 D CB 1.328 42.111 40.800 -0.029 0.000 1.163 59 D HN -0.160 nan 8.370 nan 0.000 0.472 60 P HA -0.141 nan 4.420 nan 0.000 0.215 60 P C 0.855 178.142 177.300 -0.023 0.000 1.153 60 P CA 1.547 64.635 63.100 -0.021 0.000 0.853 60 P CB 0.085 31.778 31.700 -0.013 0.000 0.788 61 A N -1.047 121.760 122.820 -0.022 0.000 1.930 61 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 61 A C 2.195 179.760 177.584 -0.031 0.000 1.175 61 A CA 2.217 54.239 52.037 -0.024 0.000 0.627 61 A CB -1.810 17.178 19.000 -0.021 0.000 0.815 61 A HN 0.161 nan 8.150 nan 0.000 0.443 62 T N 0.064 114.596 114.554 -0.036 0.000 2.821 62 T HA -0.092 4.257 4.350 -0.003 0.000 0.267 62 T C 1.871 176.539 174.700 -0.053 0.000 1.046 62 T CA 1.547 63.620 62.100 -0.045 0.000 1.139 62 T CB -0.159 68.680 68.868 -0.048 0.000 0.871 62 T HN 0.534 nan 8.240 nan 0.000 0.454 63 K N 0.876 121.247 120.400 -0.049 0.000 2.097 63 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 63 K C 2.508 179.079 176.600 -0.049 0.000 1.049 63 K CA 0.986 57.241 56.287 -0.053 0.000 0.933 63 K CB -0.128 32.345 32.500 -0.046 0.000 0.717 63 K HN 0.189 nan 8.250 nan 0.000 0.442 64 R N 1.026 121.503 120.500 -0.038 0.000 2.096 64 R HA -0.114 4.225 4.340 -0.003 0.000 0.235 64 R C 2.192 178.467 176.300 -0.042 0.000 1.127 64 R CA 1.375 57.455 56.100 -0.034 0.000 0.968 64 R CB -0.199 30.087 30.300 -0.024 0.000 0.861 64 R HN 0.183 nan 8.270 nan 0.000 0.440 65 A N 0.858 123.650 122.820 -0.046 0.000 1.902 65 A HA -0.098 4.221 4.320 -0.003 0.000 0.217 65 A C 2.154 179.696 177.584 -0.071 0.000 1.181 65 A CA 1.145 53.150 52.037 -0.053 0.000 0.623 65 A CB -0.493 18.477 19.000 -0.050 0.000 0.818 65 A HN 0.364 nan 8.150 nan 0.000 0.443 66 L N -1.024 120.151 121.223 -0.080 0.000 2.201 66 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 66 L C 2.741 179.551 176.870 -0.099 0.000 1.105 66 L CA 1.399 56.176 54.840 -0.104 0.000 0.775 66 L CB -0.416 41.574 42.059 -0.114 0.000 0.913 66 L HN 0.501 nan 8.230 nan 0.000 0.440 67 R N 0.653 121.105 120.500 -0.080 0.000 2.081 67 R HA -0.239 4.099 4.340 -0.003 0.000 0.235 67 R C 2.180 178.437 176.300 -0.072 0.000 1.131 67 R CA 1.915 57.971 56.100 -0.074 0.000 0.960 67 R CB -0.162 30.103 30.300 -0.058 0.000 0.856 67 R HN 0.390 nan 8.270 nan 0.000 0.436 68 E N -0.130 120.028 120.200 -0.070 0.000 2.110 68 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 68 E C 1.684 178.194 176.600 -0.151 0.000 0.988 68 E CA 1.144 57.498 56.400 -0.075 0.000 0.804 68 E CB -0.113 29.555 29.700 -0.054 0.000 0.745 68 E HN 0.497 nan 8.360 nan 0.000 0.458 69 A N 0.774 123.496 122.820 -0.164 0.000 2.067 69 A HA 0.061 4.379 4.320 -0.003 0.000 0.219 69 A C 1.973 179.343 177.584 -0.357 0.000 1.158 69 A CA 1.242 53.139 52.037 -0.234 0.000 0.661 69 A CB -0.246 18.673 19.000 -0.134 0.000 0.801 69 A HN 0.313 nan 8.150 nan 0.000 0.452 70 A N -1.786 120.908 122.820 -0.211 0.000 2.640 70 A HA 0.533 4.852 4.320 -0.003 0.000 0.282 70 A C 0.258 177.849 177.584 0.012 0.000 1.357 70 A CA -0.591 51.400 52.037 -0.076 0.000 0.946 70 A CB -0.984 18.036 19.000 0.032 0.000 1.065 70 A HN 0.643 nan 8.150 nan 0.000 0.541 71 F N -1.771 118.214 119.950 0.057 0.000 3.093 71 F HA -0.264 4.261 4.527 -0.003 0.000 0.287 71 F C 1.480 177.290 175.800 0.016 0.000 0.882 71 F CA 1.233 59.254 58.000 0.035 0.000 1.063 71 F CB -1.814 37.210 39.000 0.040 0.000 1.097 71 F HN 0.959 nan 8.300 nan 0.000 0.604 72 G N -0.582 108.269 108.800 0.085 0.000 2.143 72 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.249 72 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.249 72 G C 0.197 175.098 174.900 0.001 0.000 0.981 72 G CA 0.062 45.187 45.100 0.041 0.000 0.665 72 G HN 0.578 nan 8.290 nan 0.000 0.528 73 Q N -0.163 119.615 119.800 -0.036 0.000 2.244 73 Q HA 0.469 4.807 4.340 -0.003 0.000 0.278 73 Q C 1.740 177.554 176.000 -0.311 0.000 1.093 73 Q CA 0.225 55.910 55.803 -0.197 0.000 0.916 73 Q CB 0.943 29.513 28.738 -0.280 0.000 1.159 73 Q HN 0.618 nan 8.270 nan 0.000 0.384 74 A N 4.086 126.793 122.820 -0.187 0.000 2.015 74 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 74 A C 1.547 179.111 177.584 -0.033 0.000 1.163 74 A CA 1.335 53.332 52.037 -0.067 0.000 0.646 74 A CB -0.502 18.521 19.000 0.037 0.000 0.806 74 A HN 0.908 nan 8.150 nan 0.000 0.448 75 H N -1.125 118.019 119.070 0.122 0.000 2.521 75 H HA -0.001 4.554 4.556 -0.003 0.000 0.286 75 H C 1.802 177.216 175.328 0.143 0.000 1.034 75 H CA 1.309 57.480 56.048 0.204 0.000 1.278 75 H CB -0.929 28.993 29.762 0.266 0.000 1.386 75 H HN 0.266 nan 8.280 nan 0.000 0.567 76 V N 1.284 121.154 119.914 -0.073 0.000 2.427 76 V HA -0.213 3.905 4.120 -0.003 0.000 0.248 76 V C 2.635 178.715 176.094 -0.023 0.000 1.051 76 V CA 2.143 64.423 62.300 -0.034 0.000 1.048 76 V CB -0.397 31.373 31.823 -0.089 0.000 0.666 76 V HN 0.443 nan 8.190 nan 0.000 0.456 77 E N -0.081 120.110 120.200 -0.015 0.000 2.170 77 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 77 E C 2.115 178.729 176.600 0.023 0.000 0.981 77 E CA 0.722 57.119 56.400 -0.005 0.000 0.830 77 E CB 0.066 29.763 29.700 -0.006 0.000 0.775 77 E HN 0.685 nan 8.360 nan 0.000 0.470 78 E N 0.629 120.874 120.200 0.075 0.000 2.152 78 E HA 0.016 4.364 4.350 -0.003 0.000 0.192 78 E C 0.492 177.159 176.600 0.111 0.000 0.983 78 E CA 0.339 56.813 56.400 0.123 0.000 0.818 78 E CB 0.087 29.906 29.700 0.199 0.000 0.758 78 E HN 0.206 nan 8.360 nan 0.000 0.467 79 A N 2.324 125.153 122.820 0.015 0.000 2.445 79 A HA 0.072 4.390 4.320 -0.003 0.000 0.242 79 A C -1.457 176.015 177.584 -0.187 0.000 1.075 79 A CA -1.014 50.825 52.037 -0.330 0.000 0.777 79 A CB 0.019 18.678 19.000 -0.569 0.000 1.013 79 A HN -0.032 nan 8.150 nan 0.000 0.493 80 P HA -0.009 nan 4.420 nan 0.000 0.221 80 P C 0.022 177.252 177.300 -0.116 0.000 1.150 80 P CA 1.046 64.085 63.100 -0.101 0.000 0.800 80 P CB 0.050 31.717 31.700 -0.056 0.000 0.787 81 V N 0.101 119.912 119.914 -0.172 0.000 2.686 81 V HA 0.285 4.403 4.120 -0.003 0.000 0.306 81 V C -0.336 175.667 176.094 -0.151 0.000 1.065 81 V CA -0.843 61.372 62.300 -0.141 0.000 0.894 81 V CB 2.950 34.689 31.823 -0.140 0.000 1.004 81 V HN -0.323 nan 8.190 nan 0.000 0.424 82 V N 5.744 125.591 119.914 -0.112 0.000 2.487 82 V HA 0.507 4.625 4.120 -0.003 0.000 0.298 82 V C -0.314 175.727 176.094 -0.087 0.000 1.028 82 V CA -0.513 61.727 62.300 -0.099 0.000 0.860 82 V CB 1.810 33.580 31.823 -0.089 0.000 0.991 82 V HN 0.641 nan 8.190 nan 0.000 0.427 83 L N 5.086 126.260 121.223 -0.081 0.000 2.289 83 L HA 0.575 4.913 4.340 -0.003 0.000 0.285 83 L C -0.460 176.370 176.870 -0.067 0.000 1.049 83 L CA -0.758 54.041 54.840 -0.069 0.000 0.804 83 L CB 1.799 43.816 42.059 -0.070 0.000 1.195 83 L HN 0.338 nan 8.230 nan 0.000 0.428 84 V N 4.712 124.597 119.914 -0.048 0.000 2.333 84 V HA 0.212 4.330 4.120 -0.003 0.000 0.274 84 V C -0.073 176.041 176.094 0.034 0.000 1.028 84 V CA -0.470 61.805 62.300 -0.041 0.000 0.851 84 V CB 1.602 33.397 31.823 -0.047 0.000 1.000 84 V HN 0.422 nan 8.190 nan 0.000 0.456 85 L N 8.644 129.875 121.223 0.014 0.000 2.261 85 L HA 0.558 4.896 4.340 -0.003 0.000 0.289 85 L C -0.526 176.397 176.870 0.089 0.000 1.059 85 L CA 0.059 54.905 54.840 0.010 0.000 0.816 85 L CB 0.247 42.274 42.059 -0.054 0.000 1.191 85 L HN 0.649 nan 8.230 nan 0.000 0.431 86 Y N 3.616 123.909 120.300 -0.012 0.000 2.587 86 Y HA 0.940 5.488 4.550 -0.003 0.000 0.337 86 Y C -0.703 175.212 175.900 0.025 0.000 1.065 86 Y CA -1.277 56.825 58.100 0.004 0.000 1.126 86 Y CB 1.182 39.644 38.460 0.003 0.000 1.279 86 Y HN 0.682 nan 8.280 nan 0.000 0.489 87 A N 1.701 124.595 122.820 0.123 0.000 2.343 87 A HA 0.517 4.835 4.320 -0.003 0.000 0.316 87 A C -1.589 176.048 177.584 0.088 0.000 1.104 87 A CA -0.527 51.526 52.037 0.026 0.000 0.768 87 A CB 0.912 19.933 19.000 0.036 0.000 1.213 87 A HN 0.750 nan 8.150 nan 0.000 0.456 88 D N 3.056 123.463 120.400 0.011 0.000 2.412 88 D HA 0.215 4.853 4.640 -0.003 0.000 0.276 88 D C 0.604 176.897 176.300 -0.012 0.000 1.196 88 D CA -0.428 53.608 54.000 0.060 0.000 0.905 88 D CB 1.002 41.871 40.800 0.116 0.000 1.081 88 D HN 0.295 nan 8.370 nan 0.000 0.502 89 L N 3.050 124.258 121.223 -0.025 0.000 2.083 89 L HA -0.074 4.264 4.340 -0.003 0.000 0.209 89 L C 1.617 178.410 176.870 -0.127 0.000 1.083 89 L CA 1.988 56.759 54.840 -0.115 0.000 0.752 89 L CB -0.066 41.892 42.059 -0.170 0.000 0.899 89 L HN 0.220 nan 8.230 nan 0.000 0.433 90 E N -0.535 119.626 120.200 -0.065 0.000 2.110 90 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 90 E C 1.868 178.462 176.600 -0.010 0.000 0.988 90 E CA 1.326 57.698 56.400 -0.047 0.000 0.804 90 E CB -0.261 29.429 29.700 -0.016 0.000 0.745 90 E HN 0.609 nan 8.360 nan 0.000 0.458 91 D N -0.184 120.233 120.400 0.028 0.000 2.117 91 D HA -0.106 4.533 4.640 -0.003 0.000 0.197 91 D C 1.818 178.191 176.300 0.120 0.000 0.987 91 D CA 1.410 55.471 54.000 0.102 0.000 0.829 91 D CB -0.092 40.747 40.800 0.066 0.000 0.961 91 D HN 0.170 nan 8.370 nan 0.000 0.460 92 A N 0.076 122.892 122.820 -0.007 0.000 1.902 92 A HA -0.090 4.229 4.320 -0.003 0.000 0.217 92 A C 2.333 179.896 177.584 -0.036 0.000 1.181 92 A CA 1.083 53.096 52.037 -0.041 0.000 0.623 92 A CB -0.823 18.107 19.000 -0.117 0.000 0.818 92 A HN 0.371 nan 8.150 nan 0.000 0.443 93 L N -1.011 120.163 121.223 -0.083 0.000 2.291 93 L HA -0.078 4.260 4.340 -0.003 0.000 0.214 93 L C 2.769 179.580 176.870 -0.098 0.000 1.120 93 L CA 0.712 55.491 54.840 -0.101 0.000 0.799 93 L CB -0.355 41.627 42.059 -0.128 0.000 0.925 93 L HN 0.430 nan 8.230 nan 0.000 0.446 94 A N -1.141 121.619 122.820 -0.100 0.000 2.123 94 A HA -0.071 4.247 4.320 -0.003 0.000 0.214 94 A C 0.756 178.042 177.584 -0.498 0.000 1.152 94 A CA 0.648 52.526 52.037 -0.266 0.000 0.728 94 A CB -0.504 18.322 19.000 -0.290 0.000 0.814 94 A HN 0.493 nan 8.150 nan 0.000 0.464 95 H N -0.975 118.058 119.070 -0.062 0.000 2.528 95 H HA 0.397 4.951 4.556 -0.003 0.000 0.256 95 H C 0.878 176.163 175.328 -0.071 0.000 1.204 95 H CA -0.351 55.661 56.048 -0.060 0.000 0.955 95 H CB 0.101 29.830 29.762 -0.056 0.000 1.817 95 H HN 0.237 nan 8.280 nan 0.000 0.579 96 L N -0.053 121.153 121.223 -0.027 0.000 2.191 96 L HA -0.159 4.180 4.340 -0.003 0.000 0.212 96 L C 1.438 178.281 176.870 -0.044 0.000 1.103 96 L CA 1.098 55.908 54.840 -0.051 0.000 0.769 96 L CB 0.024 42.031 42.059 -0.087 0.000 0.908 96 L HN 0.500 nan 8.230 nan 0.000 0.438 97 D N 0.056 120.439 120.400 -0.028 0.000 2.264 97 D HA -0.170 4.468 4.640 -0.003 0.000 0.208 97 D C 1.846 178.137 176.300 -0.014 0.000 0.966 97 D CA 0.982 54.968 54.000 -0.022 0.000 0.864 97 D CB 0.097 40.889 40.800 -0.014 0.000 0.933 97 D HN 0.488 nan 8.370 nan 0.000 0.499 98 E N 0.163 120.363 120.200 0.000 0.000 2.274 98 E HA -0.097 4.252 4.350 -0.003 0.000 0.194 98 E C 2.122 178.698 176.600 -0.039 0.000 0.996 98 E CA 0.524 56.918 56.400 -0.010 0.000 0.840 98 E CB 0.384 30.081 29.700 -0.005 0.000 0.772 98 E HN 0.240 nan 8.360 nan 0.000 0.491 99 V N -1.846 118.033 119.914 -0.060 0.000 3.661 99 V HA 0.148 4.267 4.120 -0.003 0.000 0.271 99 V C 0.718 176.723 176.094 -0.148 0.000 1.315 99 V CA -0.314 61.929 62.300 -0.095 0.000 1.072 99 V CB 0.159 31.924 31.823 -0.096 0.000 0.830 99 V HN -0.059 nan 8.190 nan 0.000 0.443 100 I N 2.641 123.138 120.570 -0.121 0.000 2.648 100 I HA 0.191 4.359 4.170 -0.003 0.000 0.284 100 I C 0.689 176.737 176.117 -0.114 0.000 1.153 100 I CA 0.001 61.219 61.300 -0.136 0.000 1.426 100 I CB -0.288 37.676 38.000 -0.059 0.000 1.381 100 I HN 0.443 nan 8.210 nan 0.000 0.571 101 H N 7.647 126.726 119.070 0.015 0.000 3.064 101 H HA -0.008 4.547 4.556 -0.003 0.000 0.329 101 H C -1.268 174.067 175.328 0.011 0.000 1.020 101 H CA -0.657 55.402 56.048 0.019 0.000 1.402 101 H CB -0.152 29.625 29.762 0.025 0.000 1.379 101 H HN 0.410 nan 8.280 nan 0.000 0.594 102 P HA -0.136 nan 4.420 nan 0.000 0.222 102 P C 1.443 178.781 177.300 0.064 0.000 1.147 102 P CA 1.551 64.694 63.100 0.071 0.000 0.790 102 P CB 0.115 31.849 31.700 0.055 0.000 0.780 103 G N -0.120 108.726 108.800 0.077 0.000 2.551 103 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.216 103 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.216 103 G C 0.560 175.485 174.900 0.041 0.000 1.137 103 G CA 0.024 45.151 45.100 0.045 0.000 0.798 103 G HN 0.186 nan 8.290 nan 0.000 0.536 104 V N 1.783 121.738 119.914 0.069 0.000 2.326 104 V HA 0.260 4.378 4.120 -0.003 0.000 0.249 104 V C 0.029 176.147 176.094 0.040 0.000 1.114 104 V CA 0.119 62.454 62.300 0.058 0.000 1.028 104 V CB 0.003 31.888 31.823 0.104 0.000 1.170 104 V HN 0.342 nan 8.190 nan 0.000 0.494 105 Q N 2.146 121.959 119.800 0.022 0.000 2.814 105 Q HA 0.781 5.119 4.340 -0.003 0.000 0.283 105 Q C 1.033 177.036 176.000 0.005 0.000 1.071 105 Q CA -0.179 55.631 55.803 0.012 0.000 0.849 105 Q CB 1.987 30.732 28.738 0.011 0.000 1.437 105 Q HN 0.729 nan 8.270 nan 0.000 0.492 106 G N 1.043 109.843 108.800 -0.000 0.000 2.565 106 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.295 106 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.295 106 G C 0.689 175.584 174.900 -0.008 0.000 1.165 106 G CA 0.888 45.985 45.100 -0.004 0.000 0.977 106 G HN 0.678 nan 8.290 nan 0.000 0.546 107 E N 0.681 120.876 120.200 -0.007 0.000 2.230 107 E HA 0.145 4.493 4.350 -0.003 0.000 0.192 107 E C 2.586 179.179 176.600 -0.012 0.000 0.987 107 E CA 1.379 57.773 56.400 -0.011 0.000 0.841 107 E CB -0.104 29.591 29.700 -0.009 0.000 0.783 107 E HN 0.559 nan 8.360 nan 0.000 0.481 108 R N -0.248 120.248 120.500 -0.006 0.000 2.092 108 R HA -0.005 4.333 4.340 -0.003 0.000 0.231 108 R C 2.466 178.761 176.300 -0.008 0.000 1.119 108 R CA 1.410 57.508 56.100 -0.003 0.000 0.970 108 R CB -0.244 30.060 30.300 0.006 0.000 0.864 108 R HN 0.066 nan 8.270 nan 0.000 0.440 109 R N 1.017 121.513 120.500 -0.008 0.000 2.083 109 R HA -0.218 4.120 4.340 -0.003 0.000 0.237 109 R C 2.103 178.380 176.300 -0.039 0.000 1.137 109 R CA 2.028 58.118 56.100 -0.017 0.000 0.951 109 R CB -0.080 30.213 30.300 -0.012 0.000 0.851 109 R HN 0.099 nan 8.270 nan 0.000 0.434 110 E N 0.206 120.384 120.200 -0.037 0.000 2.077 110 E HA -0.154 4.195 4.350 -0.003 0.000 0.193 110 E C 1.682 178.247 176.600 -0.058 0.000 0.989 110 E CA 1.744 58.116 56.400 -0.047 0.000 0.800 110 E CB -0.236 29.442 29.700 -0.037 0.000 0.746 110 E HN 0.448 nan 8.360 nan 0.000 0.452 111 A N 0.372 123.164 122.820 -0.048 0.000 1.933 111 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 111 A C 2.139 179.674 177.584 -0.081 0.000 1.175 111 A CA 1.696 53.702 52.037 -0.053 0.000 0.628 111 A CB -0.531 18.449 19.000 -0.033 0.000 0.814 111 A HN 0.399 nan 8.150 nan 0.000 0.444 112 Q N -0.154 119.595 119.800 -0.085 0.000 2.046 112 Q HA -0.149 4.190 4.340 -0.003 0.000 0.200 112 Q C 1.998 177.869 176.000 -0.215 0.000 0.975 112 Q CA 1.496 57.215 55.803 -0.141 0.000 0.836 112 Q CB -0.266 28.412 28.738 -0.100 0.000 0.896 112 Q HN 0.636 nan 8.270 nan 0.000 0.428 113 K N 0.850 121.154 120.400 -0.160 0.000 2.103 113 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 113 K C 2.120 178.619 176.600 -0.168 0.000 1.048 113 K CA 1.186 57.372 56.287 -0.167 0.000 0.930 113 K CB -0.076 32.355 32.500 -0.115 0.000 0.716 113 K HN 0.289 nan 8.250 nan 0.000 0.444 114 Q N 0.093 119.812 119.800 -0.135 0.000 2.123 114 Q HA -0.061 4.277 4.340 -0.003 0.000 0.199 114 Q C 2.223 178.136 176.000 -0.144 0.000 0.966 114 Q CA 1.078 56.810 55.803 -0.117 0.000 0.845 114 Q CB -0.079 28.609 28.738 -0.083 0.000 0.907 114 Q HN 0.334 nan 8.270 nan 0.000 0.439 115 A N 0.968 123.680 122.820 -0.180 0.000 1.902 115 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 115 A C 2.007 179.388 177.584 -0.339 0.000 1.181 115 A CA 1.110 53.024 52.037 -0.204 0.000 0.623 115 A CB -0.527 18.358 19.000 -0.191 0.000 0.818 115 A HN 0.270 nan 8.150 nan 0.000 0.443 116 I N -0.623 119.645 120.570 -0.504 0.000 2.202 116 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 116 I C 2.712 178.705 176.117 -0.206 0.000 1.091 116 I CA 1.134 62.060 61.300 -0.624 0.000 1.368 116 I CB -0.301 37.298 38.000 -0.667 0.000 1.058 116 I HN 0.314 nan 8.210 nan 0.000 0.410 117 Q N 0.441 120.155 119.800 -0.143 0.000 2.124 117 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 117 Q C 2.358 178.334 176.000 -0.040 0.000 0.977 117 Q CA 1.349 57.126 55.803 -0.043 0.000 0.850 117 Q CB -0.343 28.357 28.738 -0.064 0.000 0.901 117 Q HN 0.489 nan 8.270 nan 0.000 0.429 118 R N 0.131 120.578 120.500 -0.089 0.000 2.081 118 R HA -0.080 4.258 4.340 -0.003 0.000 0.235 118 R C 2.219 178.453 176.300 -0.110 0.000 1.131 118 R CA 1.109 57.160 56.100 -0.081 0.000 0.960 118 R CB -0.230 30.022 30.300 -0.080 0.000 0.856 118 R HN 0.216 nan 8.270 nan 0.000 0.436 119 A N 0.143 122.849 122.820 -0.190 0.000 1.933 119 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 119 A C 1.716 179.046 177.584 -0.422 0.000 1.175 119 A CA 1.310 53.155 52.037 -0.321 0.000 0.628 119 A CB -0.443 18.307 19.000 -0.417 0.000 0.814 119 A HN 0.251 nan 8.150 nan 0.000 0.444 120 F N -0.594 119.291 119.950 -0.109 0.000 2.664 120 F HA 0.248 4.774 4.527 -0.003 0.000 0.296 120 F C 2.540 178.293 175.800 -0.078 0.000 1.125 120 F CA 0.251 58.179 58.000 -0.120 0.000 1.444 120 F CB -0.285 38.624 39.000 -0.151 0.000 1.114 120 F HN 0.231 nan 8.300 nan 0.000 0.576 121 A N -0.007 122.852 122.820 0.065 0.000 2.015 121 A HA 0.098 4.416 4.320 -0.003 0.000 0.219 121 A C 2.207 179.800 177.584 0.015 0.000 1.163 121 A CA 1.338 53.394 52.037 0.032 0.000 0.646 121 A CB -0.923 18.080 19.000 0.005 0.000 0.806 121 A HN 0.209 nan 8.150 nan 0.000 0.448 122 A N -1.143 121.672 122.820 -0.009 0.000 2.259 122 A HA 0.498 4.816 4.320 -0.003 0.000 0.208 122 A C 0.769 178.352 177.584 -0.001 0.000 1.201 122 A CA 0.012 52.040 52.037 -0.014 0.000 0.824 122 A CB -0.374 18.602 19.000 -0.039 0.000 0.838 122 A HN 0.506 nan 8.150 nan 0.000 0.485 123 M N -0.438 119.177 119.600 0.026 0.000 2.508 123 M HA 0.479 4.957 4.480 -0.003 0.000 0.327 123 M C 0.696 177.034 176.300 0.063 0.000 1.160 123 M CA -0.479 54.850 55.300 0.050 0.000 0.980 123 M CB 1.902 34.554 32.600 0.087 0.000 1.693 123 M HN 0.229 nan 8.290 nan 0.000 0.452 124 G N 0.340 109.176 108.800 0.059 0.000 2.616 124 G HA2 0.144 4.102 3.960 -0.003 0.000 0.268 124 G HA3 0.144 4.102 3.960 -0.003 0.000 0.268 124 G C 0.319 175.260 174.900 0.069 0.000 1.213 124 G CA -0.208 44.925 45.100 0.055 0.000 0.926 124 G HN 0.785 nan 8.290 nan 0.000 0.523 125 Q N -0.592 119.243 119.800 0.058 0.000 2.084 125 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 125 Q C 2.354 178.399 176.000 0.075 0.000 0.978 125 Q CA 2.352 58.191 55.803 0.061 0.000 0.844 125 Q CB -0.138 28.629 28.738 0.047 0.000 0.898 125 Q HN 0.792 nan 8.270 nan 0.000 0.426 126 E N -0.586 119.658 120.200 0.073 0.000 2.077 126 E HA -0.169 4.180 4.350 -0.003 0.000 0.193 126 E C 1.903 178.568 176.600 0.108 0.000 0.989 126 E CA 0.921 57.369 56.400 0.081 0.000 0.800 126 E CB -0.240 29.500 29.700 0.067 0.000 0.746 126 E HN 0.474 nan 8.360 nan 0.000 0.452 127 A N 1.538 124.427 122.820 0.114 0.000 1.902 127 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 127 A C 2.071 179.785 177.584 0.217 0.000 1.181 127 A CA 1.232 53.360 52.037 0.152 0.000 0.623 127 A CB -0.356 18.721 19.000 0.129 0.000 0.818 127 A HN 0.067 nan 8.150 nan 0.000 0.443 128 R N -0.269 120.343 120.500 0.186 0.000 2.073 128 R HA -0.113 4.225 4.340 -0.003 0.000 0.234 128 R C 2.221 178.646 176.300 0.209 0.000 1.134 128 R CA 1.728 57.949 56.100 0.203 0.000 0.952 128 R CB -0.290 30.074 30.300 0.106 0.000 0.850 128 R HN 0.494 nan 8.270 nan 0.000 0.433 129 K N 0.231 120.724 120.400 0.155 0.000 2.057 129 K HA -0.082 4.237 4.320 -0.003 0.000 0.207 129 K C 2.119 178.820 176.600 0.168 0.000 1.049 129 K CA 1.383 57.754 56.287 0.141 0.000 0.931 129 K CB -0.104 32.463 32.500 0.111 0.000 0.714 129 K HN 0.151 nan 8.250 nan 0.000 0.440 130 A N 0.256 123.186 122.820 0.184 0.000 1.969 130 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 130 A C 1.877 179.588 177.584 0.212 0.000 1.169 130 A CA 0.939 53.083 52.037 0.178 0.000 0.635 130 A CB -0.713 18.384 19.000 0.162 0.000 0.810 130 A HN 0.568 nan 8.150 nan 0.000 0.445 131 W N 0.549 121.915 121.300 0.111 0.000 2.379 131 W HA -0.080 4.579 4.660 -0.003 0.000 0.307 131 W C 2.439 179.017 176.519 0.097 0.000 1.200 131 W CA 2.172 59.595 57.345 0.130 0.000 1.297 131 W CB -0.075 29.518 29.460 0.221 0.000 1.140 131 W HN 0.320 nan 8.180 nan 0.000 0.507 132 A N -0.528 122.521 122.820 0.382 0.000 1.969 132 A HA -0.151 4.168 4.320 -0.003 0.000 0.218 132 A C 1.973 179.567 177.584 0.017 0.000 1.169 132 A CA 1.999 54.146 52.037 0.183 0.000 0.635 132 A CB -1.088 18.013 19.000 0.168 0.000 0.810 132 A HN 0.253 nan 8.150 nan 0.000 0.445 133 S N -0.253 115.467 115.700 0.034 0.000 2.368 133 S HA -0.059 4.409 4.470 -0.003 0.000 0.225 133 S C 2.086 176.657 174.600 -0.048 0.000 1.030 133 S CA 1.073 59.248 58.200 -0.043 0.000 0.999 133 S CB -0.638 62.590 63.200 0.048 0.000 0.844 133 S HN 0.762 nan 8.310 nan 0.000 0.459 134 G N 1.656 110.462 108.800 0.009 0.000 2.446 134 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 134 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 134 G C 1.373 176.239 174.900 -0.056 0.000 1.168 134 G CA 0.682 45.799 45.100 0.028 0.000 0.771 134 G HN 0.370 nan 8.290 nan 0.000 0.551 135 Q N 0.784 120.442 119.800 -0.236 0.000 2.167 135 Q HA -0.031 4.307 4.340 -0.003 0.000 0.202 135 Q C 2.884 178.961 176.000 0.128 0.000 0.970 135 Q CA 1.261 56.981 55.803 -0.137 0.000 0.855 135 Q CB -0.551 27.999 28.738 -0.312 0.000 0.911 135 Q HN 0.445 nan 8.270 nan 0.000 0.438 136 S N 0.392 116.141 115.700 0.082 0.000 2.419 136 S HA -0.105 4.363 4.470 -0.003 0.000 0.233 136 S C 1.534 176.065 174.600 -0.115 0.000 1.016 136 S CA 0.708 58.950 58.200 0.070 0.000 0.974 136 S CB -0.252 62.904 63.200 -0.073 0.000 0.786 136 S HN 0.367 nan 8.310 nan 0.000 0.492 137 Y N 1.441 121.741 120.300 -0.000 0.000 2.439 137 Y HA 0.132 4.681 4.550 -0.003 0.000 0.292 137 Y C 1.868 177.737 175.900 -0.052 0.000 1.130 137 Y CA -0.276 57.809 58.100 -0.026 0.000 1.254 137 Y CB -0.601 37.850 38.460 -0.015 0.000 1.000 137 Y HN 0.252 nan 8.280 nan 0.000 0.554 138 I N -1.042 119.566 120.570 0.062 0.000 2.202 138 I HA -0.292 3.877 4.170 -0.003 0.000 0.242 138 I C 2.312 178.334 176.117 -0.158 0.000 1.091 138 I CA 1.035 62.326 61.300 -0.015 0.000 1.368 138 I CB -0.454 37.535 38.000 -0.018 0.000 1.058 138 I HN 0.185 nan 8.210 nan 0.000 0.410 139 L N 0.776 121.773 121.223 -0.378 0.000 2.079 139 L HA -0.204 4.135 4.340 -0.003 0.000 0.210 139 L C 2.259 178.971 176.870 -0.263 0.000 1.081 139 L CA 1.676 56.155 54.840 -0.603 0.000 0.752 139 L CB -0.604 40.763 42.059 -1.153 0.000 0.896 139 L HN 0.159 nan 8.230 nan 0.000 0.433 140 L N -0.136 121.008 121.223 -0.132 0.000 2.042 140 L HA -0.038 4.300 4.340 -0.003 0.000 0.210 140 L C 2.344 179.236 176.870 0.038 0.000 1.076 140 L CA 2.091 56.921 54.840 -0.015 0.000 0.749 140 L CB -1.357 40.764 42.059 0.103 0.000 0.893 140 L HN 0.320 nan 8.230 nan 0.000 0.432 141 G N -1.719 107.125 108.800 0.072 0.000 2.446 141 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.217 141 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.217 141 G C 1.396 176.371 174.900 0.126 0.000 1.168 141 G CA 1.023 46.180 45.100 0.095 0.000 0.771 141 G HN 0.418 nan 8.290 nan 0.000 0.551 142 Y N 0.067 120.321 120.300 -0.077 0.000 2.128 142 Y HA -0.048 4.501 4.550 -0.002 0.000 0.284 142 Y C 2.673 178.527 175.900 -0.077 0.000 1.154 142 Y CA 1.073 59.126 58.100 -0.079 0.000 1.149 142 Y CB -0.800 37.586 38.460 -0.123 0.000 0.976 142 Y HN 0.183 nan 8.280 nan 0.000 0.505 143 L N -0.399 120.862 121.223 0.063 0.000 2.083 143 L HA -0.180 4.159 4.340 -0.003 0.000 0.209 143 L C 2.012 178.877 176.870 -0.008 0.000 1.083 143 L CA 1.600 56.434 54.840 -0.011 0.000 0.752 143 L CB -0.769 41.251 42.059 -0.065 0.000 0.899 143 L HN 0.198 nan 8.230 nan 0.000 0.433 144 L N -1.587 119.640 121.223 0.007 0.000 2.093 144 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 144 L C 2.395 179.267 176.870 0.004 0.000 1.085 144 L CA 0.604 55.448 54.840 0.006 0.000 0.755 144 L CB -0.548 41.523 42.059 0.019 0.000 0.904 144 L HN 0.313 nan 8.230 nan 0.000 0.435 145 L N -0.304 120.917 121.223 -0.003 0.000 2.056 145 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 145 L C 2.282 179.153 176.870 0.002 0.000 1.078 145 L CA 1.644 56.474 54.840 -0.016 0.000 0.749 145 L CB -0.365 41.660 42.059 -0.056 0.000 0.901 145 L HN 0.101 nan 8.230 nan 0.000 0.433 146 L N -1.585 119.644 121.223 0.011 0.000 2.093 146 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 146 L C 2.414 179.359 176.870 0.125 0.000 1.085 146 L CA 0.974 55.864 54.840 0.083 0.000 0.755 146 L CB -0.451 41.640 42.059 0.053 0.000 0.904 146 L HN 0.260 nan 8.230 nan 0.000 0.435 147 L N -0.481 120.763 121.223 0.034 0.000 2.046 147 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 147 L C 2.623 179.528 176.870 0.060 0.000 1.077 147 L CA 1.175 56.025 54.840 0.017 0.000 0.747 147 L CB -0.401 41.640 42.059 -0.030 0.000 0.896 147 L HN 0.244 nan 8.230 nan 0.000 0.432 148 E N 0.517 120.743 120.200 0.042 0.000 2.077 148 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 148 E C 2.102 178.730 176.600 0.047 0.000 0.989 148 E CA 1.504 57.925 56.400 0.036 0.000 0.800 148 E CB -0.119 29.590 29.700 0.015 0.000 0.746 148 E HN 0.378 nan 8.360 nan 0.000 0.452 149 A N -0.816 122.038 122.820 0.057 0.000 2.019 149 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 149 A C 1.512 179.077 177.584 -0.031 0.000 1.164 149 A CA 1.225 53.264 52.037 0.003 0.000 0.644 149 A CB -0.637 18.353 19.000 -0.016 0.000 0.805 149 A HN 0.433 nan 8.150 nan 0.000 0.449 150 Y N -0.956 119.331 120.300 -0.021 0.000 2.466 150 Y HA 0.344 4.893 4.550 -0.002 0.000 0.272 150 Y C 1.729 177.632 175.900 0.005 0.000 1.169 150 Y CA 0.270 58.364 58.100 -0.010 0.000 1.285 150 Y CB 0.200 38.645 38.460 -0.025 0.000 1.078 150 Y HN 0.437 nan 8.280 nan 0.000 0.523 151 G N 0.496 109.366 108.800 0.117 0.000 2.132 151 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.234 151 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.234 151 G C -0.184 174.759 174.900 0.073 0.000 0.989 151 G CA -0.067 45.092 45.100 0.097 0.000 0.676 151 G HN 0.232 nan 8.290 nan 0.000 0.522 152 L N 0.250 121.478 121.223 0.008 0.000 2.344 152 L HA 0.751 5.089 4.340 -0.003 0.000 0.272 152 L C 1.157 178.018 176.870 -0.016 0.000 1.035 152 L CA -0.521 54.263 54.840 -0.093 0.000 0.807 152 L CB 1.649 43.595 42.059 -0.189 0.000 1.237 152 L HN 0.185 nan 8.230 nan 0.000 0.442 153 G N 0.381 109.194 108.800 0.022 0.000 2.437 153 G HA2 0.633 4.591 3.960 -0.003 0.000 0.319 153 G HA3 0.633 4.591 3.960 -0.003 0.000 0.319 153 G C -0.783 174.186 174.900 0.115 0.000 1.158 153 G CA -0.203 44.942 45.100 0.075 0.000 0.899 153 G HN 0.647 nan 8.290 nan 0.000 0.502 154 S N -1.829 113.929 115.700 0.097 0.000 2.596 154 S HA 0.682 5.150 4.470 -0.003 0.000 0.270 154 S C -1.614 173.028 174.600 0.070 0.000 1.155 154 S CA -0.821 57.432 58.200 0.089 0.000 0.827 154 S CB 1.978 65.190 63.200 0.020 0.000 1.130 154 S HN 1.508 nan 8.310 nan 0.000 0.467 155 V N 2.476 122.433 119.914 0.071 0.000 2.567 155 V HA 0.700 4.819 4.120 -0.003 0.000 0.298 155 V C -2.832 173.304 176.094 0.069 0.000 1.047 155 V CA -1.903 60.417 62.300 0.033 0.000 0.880 155 V CB 2.146 33.930 31.823 -0.064 0.000 1.009 155 V HN 0.924 nan 8.190 nan 0.000 0.429 156 P HA 0.491 nan 4.420 nan 0.000 0.282 156 P C -1.046 176.347 177.300 0.155 0.000 1.249 156 P CA -0.512 62.654 63.100 0.110 0.000 0.806 156 P CB 1.269 33.034 31.700 0.108 0.000 0.984 157 M N 2.445 122.171 119.600 0.210 0.000 2.446 157 M HA 0.345 4.823 4.480 -0.003 0.000 0.294 157 M C 0.507 177.051 176.300 0.407 0.000 1.158 157 M CA -0.480 54.992 55.300 0.287 0.000 0.899 157 M CB 2.836 35.628 32.600 0.320 0.000 1.687 157 M HN 0.162 nan 8.290 nan 0.000 0.455 158 L N 0.931 122.341 121.223 0.312 0.000 2.858 158 L HA 0.343 4.682 4.340 -0.003 0.000 0.251 158 L C 1.033 177.893 176.870 -0.017 0.000 1.149 158 L CA -0.079 54.858 54.840 0.161 0.000 0.955 158 L CB 0.898 43.000 42.059 0.071 0.000 1.289 158 L HN 0.931 nan 8.230 nan 0.000 0.542 159 G N 0.996 109.923 108.800 0.212 0.000 2.985 159 G HA2 0.373 4.331 3.960 -0.003 0.000 0.282 159 G HA3 0.373 4.331 3.960 -0.003 0.000 0.282 159 G C -0.595 174.571 174.900 0.443 0.000 0.791 159 G CA 0.025 45.278 45.100 0.256 0.000 1.934 159 G HN 0.171 nan 8.290 nan 0.000 0.563 160 F N -1.009 119.115 119.950 0.290 0.000 2.713 160 F HA 0.558 5.083 4.527 -0.003 0.000 0.311 160 F C -1.466 174.344 175.800 0.018 0.000 1.141 160 F CA -2.144 55.859 58.000 0.006 0.000 0.939 160 F CB 1.411 40.385 39.000 -0.043 0.000 1.325 160 F HN 0.046 nan 8.300 nan 0.000 0.453 161 D N 2.872 123.261 120.400 -0.018 0.000 2.347 161 D HA 0.409 5.047 4.640 -0.003 0.000 0.235 161 D C -1.881 174.535 176.300 0.192 0.000 1.149 161 D CA -2.597 51.424 54.000 0.035 0.000 0.850 161 D CB 1.695 42.445 40.800 -0.083 0.000 1.061 161 D HN 0.240 nan 8.370 nan 0.000 0.487 162 P HA -0.124 nan 4.420 nan 0.000 0.218 162 P C 1.116 178.494 177.300 0.131 0.000 1.149 162 P CA 0.787 64.045 63.100 0.264 0.000 0.817 162 P CB 0.371 32.178 31.700 0.180 0.000 0.785 163 E N 0.218 120.464 120.200 0.077 0.000 2.072 163 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 163 E C 2.101 178.712 176.600 0.018 0.000 0.985 163 E CA 0.888 57.311 56.400 0.038 0.000 0.801 163 E CB -0.103 29.616 29.700 0.031 0.000 0.750 163 E HN 0.089 nan 8.360 nan 0.000 0.452 164 R N -0.057 120.451 120.500 0.014 0.000 2.081 164 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 164 R C 2.469 178.752 176.300 -0.029 0.000 1.131 164 R CA 1.328 57.417 56.100 -0.017 0.000 0.960 164 R CB -0.193 30.080 30.300 -0.045 0.000 0.856 164 R HN 0.115 nan 8.270 nan 0.000 0.436 165 V N 1.053 120.961 119.914 -0.010 0.000 2.343 165 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 165 V C 2.283 178.332 176.094 -0.075 0.000 1.051 165 V CA 1.709 63.970 62.300 -0.066 0.000 1.036 165 V CB -0.501 31.258 31.823 -0.106 0.000 0.654 165 V HN 0.306 nan 8.190 nan 0.000 0.451 166 R N 0.191 120.663 120.500 -0.047 0.000 2.081 166 R HA -0.126 4.213 4.340 -0.003 0.000 0.235 166 R C 2.444 178.700 176.300 -0.073 0.000 1.131 166 R CA 1.519 57.575 56.100 -0.074 0.000 0.960 166 R CB -0.590 29.683 30.300 -0.044 0.000 0.856 166 R HN 0.541 nan 8.270 nan 0.000 0.436 167 A N 1.180 123.971 122.820 -0.049 0.000 1.898 167 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 167 A C 2.148 179.699 177.584 -0.054 0.000 1.181 167 A CA 1.084 53.094 52.037 -0.046 0.000 0.620 167 A CB -0.402 18.579 19.000 -0.032 0.000 0.819 167 A HN 0.166 nan 8.150 nan 0.000 0.442 168 I N -0.548 119.985 120.570 -0.062 0.000 2.226 168 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 168 I C 1.927 178.001 176.117 -0.071 0.000 1.100 168 I CA 1.161 62.423 61.300 -0.064 0.000 1.374 168 I CB -0.138 37.819 38.000 -0.072 0.000 1.057 168 I HN 0.249 nan 8.210 nan 0.000 0.413 169 L N -0.048 121.120 121.223 -0.092 0.000 2.585 169 L HA 0.251 4.589 4.340 -0.003 0.000 0.226 169 L C 1.304 178.110 176.870 -0.107 0.000 1.113 169 L CA 0.382 55.160 54.840 -0.103 0.000 0.876 169 L CB -0.103 41.874 42.059 -0.137 0.000 1.072 169 L HN 0.454 nan 8.230 nan 0.000 0.468 170 G N 1.242 109.983 108.800 -0.098 0.000 2.182 170 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.248 170 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.248 170 G C 0.080 174.906 174.900 -0.123 0.000 1.042 170 G CA -0.161 44.886 45.100 -0.088 0.000 0.775 170 G HN 0.213 nan 8.290 nan 0.000 0.501 171 L N -0.047 121.072 121.223 -0.173 0.000 2.418 171 L HA 0.439 4.777 4.340 -0.003 0.000 0.265 171 L C -1.321 175.467 176.870 -0.137 0.000 1.143 171 L CA -2.146 52.547 54.840 -0.244 0.000 0.809 171 L CB 0.205 42.029 42.059 -0.391 0.000 1.124 171 L HN -0.059 nan 8.230 nan 0.000 0.456 172 P HA -0.014 nan 4.420 nan 0.000 0.267 172 P C 0.494 177.778 177.300 -0.026 0.000 1.200 172 P CA -0.004 63.072 63.100 -0.040 0.000 0.772 172 P CB 0.775 32.475 31.700 0.000 0.000 0.855 173 S N 2.211 117.906 115.700 -0.008 0.000 2.399 173 S HA -0.171 4.298 4.470 -0.003 0.000 0.231 173 S C 1.578 176.191 174.600 0.021 0.000 1.022 173 S CA 1.122 59.325 58.200 0.005 0.000 0.983 173 S CB -0.408 62.796 63.200 0.007 0.000 0.803 173 S HN 0.511 nan 8.310 nan 0.000 0.480 174 R N 0.663 121.179 120.500 0.027 0.000 2.276 174 R HA 0.292 4.631 4.340 -0.003 0.000 0.203 174 R C 0.791 177.128 176.300 0.062 0.000 1.017 174 R CA 0.639 56.763 56.100 0.041 0.000 1.010 174 R CB -0.485 29.837 30.300 0.037 0.000 0.900 174 R HN 0.332 nan 8.270 nan 0.000 0.469 175 A N 1.624 124.484 122.820 0.066 0.000 2.388 175 A HA 0.571 4.889 4.320 -0.003 0.000 0.257 175 A C 0.058 177.711 177.584 0.116 0.000 1.095 175 A CA -0.108 52.001 52.037 0.120 0.000 0.791 175 A CB 0.557 19.633 19.000 0.127 0.000 1.029 175 A HN 0.496 nan 8.150 nan 0.000 0.489 176 A N 1.751 124.656 122.820 0.141 0.000 2.295 176 A HA 0.698 5.016 4.320 -0.003 0.000 0.318 176 A C -0.322 177.363 177.584 0.168 0.000 1.134 176 A CA -0.491 51.626 52.037 0.133 0.000 0.827 176 A CB 0.329 19.396 19.000 0.112 0.000 1.136 176 A HN 0.765 nan 8.150 nan 0.000 0.493 177 I N 2.733 123.417 120.570 0.191 0.000 2.502 177 I HA 0.269 4.437 4.170 -0.003 0.000 0.276 177 I C -1.815 174.457 176.117 0.258 0.000 1.057 177 I CA -1.520 59.924 61.300 0.239 0.000 1.163 177 I CB 1.947 40.129 38.000 0.303 0.000 1.288 177 I HN 0.456 nan 8.210 nan 0.000 0.479 178 P HA 0.017 nan 4.420 nan 0.000 0.221 178 P C 0.208 177.601 177.300 0.155 0.000 1.150 178 P CA 0.736 63.813 63.100 -0.037 0.000 0.800 178 P CB 0.462 31.809 31.700 -0.589 0.000 0.787 179 A N -1.570 121.355 122.820 0.175 0.000 2.599 179 A HA 0.577 4.895 4.320 -0.003 0.000 0.294 179 A C -1.636 175.991 177.584 0.072 0.000 1.055 179 A CA -0.641 51.544 52.037 0.247 0.000 0.683 179 A CB 0.321 19.429 19.000 0.180 0.000 1.278 179 A HN -0.063 nan 8.150 nan 0.000 0.412 180 L N 0.814 122.048 121.223 0.018 0.000 2.334 180 L HA 0.743 5.081 4.340 -0.003 0.000 0.275 180 L C -0.786 176.091 176.870 0.013 0.000 1.036 180 L CA -1.114 53.665 54.840 -0.102 0.000 0.807 180 L CB 1.763 43.691 42.059 -0.220 0.000 1.231 180 L HN 0.437 nan 8.230 nan 0.000 0.438 181 V N 1.788 121.695 119.914 -0.012 0.000 2.409 181 V HA 0.525 4.644 4.120 -0.003 0.000 0.290 181 V C 0.139 176.222 176.094 -0.018 0.000 1.017 181 V CA -0.624 61.681 62.300 0.008 0.000 0.841 181 V CB 1.522 33.339 31.823 -0.011 0.000 1.003 181 V HN 0.862 nan 8.190 nan 0.000 0.426 182 A N 6.086 128.919 122.820 0.022 0.000 2.331 182 A HA 0.953 5.272 4.320 -0.003 0.000 0.283 182 A C -0.581 176.923 177.584 -0.134 0.000 1.142 182 A CA -0.262 51.749 52.037 -0.045 0.000 0.812 182 A CB 0.741 19.796 19.000 0.092 0.000 1.074 182 A HN 1.256 nan 8.150 nan 0.000 0.497 183 L N -0.207 120.827 121.223 -0.316 0.000 2.469 183 L HA 1.071 5.410 4.340 -0.003 0.000 0.256 183 L C -0.102 176.461 176.870 -0.511 0.000 1.006 183 L CA 0.087 54.739 54.840 -0.314 0.000 0.832 183 L CB 1.683 43.639 42.059 -0.171 0.000 1.421 183 L HN 1.465 nan 8.230 nan 0.000 0.410 184 G N -0.880 107.727 108.800 -0.323 0.000 2.315 184 G HA2 0.330 4.288 3.960 -0.003 0.000 0.294 184 G HA3 0.330 4.288 3.960 -0.003 0.000 0.294 184 G C -2.167 172.700 174.900 -0.054 0.000 1.300 184 G CA -0.853 44.105 45.100 -0.236 0.000 0.843 184 G HN 0.620 nan 8.290 nan 0.000 0.527 185 Y N 1.578 121.955 120.300 0.127 0.000 2.377 185 Y HA 0.403 4.951 4.550 -0.003 0.000 0.330 185 Y C -1.472 174.523 175.900 0.158 0.000 1.108 185 Y CA -1.331 56.839 58.100 0.118 0.000 1.308 185 Y CB 1.000 39.502 38.460 0.071 0.000 1.216 185 Y HN 0.209 nan 8.280 nan 0.000 0.518 186 P HA 0.112 nan 4.420 nan 0.000 0.271 186 P C -0.472 176.856 177.300 0.047 0.000 1.216 186 P CA -0.035 63.118 63.100 0.087 0.000 0.776 186 P CB 1.232 32.952 31.700 0.032 0.000 0.881 187 A N 2.189 124.982 122.820 -0.045 0.000 2.571 187 A HA 0.256 4.574 4.320 -0.003 0.000 0.274 187 A C 0.401 177.940 177.584 -0.075 0.000 1.196 187 A CA -0.047 51.968 52.037 -0.036 0.000 0.957 187 A CB -0.185 18.800 19.000 -0.026 0.000 1.150 187 A HN 0.659 nan 8.150 nan 0.000 0.539 188 E N -1.669 118.464 120.200 -0.112 0.000 2.430 188 E HA 0.428 4.777 4.350 -0.003 0.000 0.279 188 E C -0.532 175.993 176.600 -0.125 0.000 1.003 188 E CA -0.715 55.609 56.400 -0.127 0.000 0.801 188 E CB 0.464 30.051 29.700 -0.190 0.000 1.313 188 E HN -0.020 nan 8.360 nan 0.000 0.459 189 E N 0.500 120.633 120.200 -0.112 0.000 2.216 189 E HA 0.137 4.486 4.350 -0.003 0.000 0.192 189 E C 0.459 176.971 176.600 -0.147 0.000 0.988 189 E CA 0.929 57.273 56.400 -0.094 0.000 0.834 189 E CB 0.076 29.747 29.700 -0.049 0.000 0.772 189 E HN 0.707 nan 8.360 nan 0.000 0.479 190 G N 0.135 108.769 108.800 -0.278 0.000 2.692 190 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.686 190 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.686 190 G C -1.050 173.670 174.900 -0.301 0.000 1.243 190 G CA -0.809 44.048 45.100 -0.405 0.000 0.782 190 G HN 0.048 nan 8.290 nan 0.000 0.625 191 Y N 1.065 121.348 120.300 -0.029 0.000 2.304 191 Y HA 0.516 5.064 4.550 -0.003 0.000 0.327 191 Y C -0.934 174.958 175.900 -0.013 0.000 1.209 191 Y CA -2.047 56.039 58.100 -0.023 0.000 1.299 191 Y CB 0.437 38.879 38.460 -0.031 0.000 1.249 191 Y HN 0.483 nan 8.280 nan 0.000 0.519 192 P HA 0.166 nan 4.420 nan 0.000 0.276 192 P C -0.931 176.422 177.300 0.088 0.000 1.235 192 P CA -0.248 62.917 63.100 0.107 0.000 0.772 192 P CB 1.121 32.880 31.700 0.098 0.000 0.871 193 S N 1.718 117.487 115.700 0.114 0.000 2.570 193 S HA 0.487 4.956 4.470 -0.003 0.000 0.286 193 S C -0.586 174.161 174.600 0.245 0.000 1.099 193 S CA -0.866 57.390 58.200 0.094 0.000 0.913 193 S CB 1.323 64.564 63.200 0.069 0.000 1.085 193 S HN 0.512 nan 8.310 nan 0.000 0.480 194 H N 0.537 119.617 119.070 0.017 0.000 2.517 194 H HA 0.641 5.196 4.556 -0.002 0.000 0.346 194 H C -0.044 175.289 175.328 0.009 0.000 1.222 194 H CA -1.243 54.812 56.048 0.012 0.000 1.314 194 H CB 0.910 30.677 29.762 0.009 0.000 1.609 194 H HN 0.297 nan 8.280 nan 0.000 0.571 195 R N 0.878 121.441 120.500 0.104 0.000 2.854 195 R HA 0.333 4.672 4.340 -0.003 0.000 0.271 195 R C -0.614 175.706 176.300 0.034 0.000 0.994 195 R CA -1.016 55.115 56.100 0.053 0.000 0.945 195 R CB 1.664 31.979 30.300 0.025 0.000 1.194 195 R HN 0.456 nan 8.270 nan 0.000 0.476 196 L N 2.530 123.769 121.223 0.026 0.000 2.483 196 L HA 0.142 4.480 4.340 -0.003 0.000 0.275 196 L C -1.590 175.286 176.870 0.010 0.000 1.220 196 L CA -1.358 53.493 54.840 0.020 0.000 0.833 196 L CB -0.114 41.953 42.059 0.014 0.000 1.102 196 L HN 0.228 nan 8.230 nan 0.000 0.490 197 P HA -0.012 nan 4.420 nan 0.000 0.269 197 P C 0.615 177.931 177.300 0.026 0.000 1.209 197 P CA -0.197 62.910 63.100 0.011 0.000 0.776 197 P CB 0.648 32.356 31.700 0.013 0.000 0.876 198 L N 2.472 123.718 121.223 0.038 0.000 2.043 198 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 198 L C 2.097 179.019 176.870 0.085 0.000 1.075 198 L CA 1.750 56.628 54.840 0.063 0.000 0.752 198 L CB -0.484 41.633 42.059 0.097 0.000 0.891 198 L HN 0.488 nan 8.230 nan 0.000 0.432 199 E N -0.284 119.970 120.200 0.090 0.000 2.418 199 E HA -0.279 4.069 4.350 -0.003 0.000 0.197 199 E C 1.980 178.621 176.600 0.069 0.000 1.026 199 E CA 0.810 57.274 56.400 0.106 0.000 0.862 199 E CB -0.220 29.534 29.700 0.090 0.000 0.799 199 E HN 0.436 nan 8.360 nan 0.000 0.518 200 R N 0.773 121.298 120.500 0.043 0.000 2.200 200 R HA 0.078 4.416 4.340 -0.003 0.000 0.208 200 R C 1.739 178.047 176.300 0.013 0.000 1.033 200 R CA 0.768 56.884 56.100 0.026 0.000 1.000 200 R CB 0.014 30.326 30.300 0.020 0.000 0.906 200 R HN 0.091 nan 8.270 nan 0.000 0.462 201 V N -0.913 119.006 119.914 0.008 0.000 3.212 201 V HA 0.249 4.367 4.120 -0.003 0.000 0.244 201 V C 0.006 176.071 176.094 -0.048 0.000 1.151 201 V CA 0.220 62.509 62.300 -0.018 0.000 1.119 201 V CB 1.180 32.992 31.823 -0.018 0.000 0.838 201 V HN -0.060 nan 8.190 nan 0.000 0.470 202 V N 3.071 122.955 119.914 -0.050 0.000 2.435 202 V HA 0.510 4.628 4.120 -0.003 0.000 0.290 202 V C -0.584 175.421 176.094 -0.148 0.000 1.030 202 V CA -0.700 61.501 62.300 -0.166 0.000 0.881 202 V CB 1.535 33.214 31.823 -0.241 0.000 0.983 202 V HN 0.361 nan 8.190 nan 0.000 0.445 203 L N 3.069 124.163 121.223 -0.214 0.000 2.313 203 L HA 0.740 5.078 4.340 -0.003 0.000 0.283 203 L C -1.358 175.406 176.870 -0.176 0.000 1.013 203 L CA -0.493 54.295 54.840 -0.087 0.000 0.816 203 L CB 1.303 43.343 42.059 -0.030 0.000 1.236 203 L HN 0.569 nan 8.230 nan 0.000 0.419 204 W N 4.848 126.147 121.300 -0.001 0.000 2.335 204 W HA 0.766 5.425 4.660 -0.001 0.000 0.307 204 W C 0.188 176.707 176.519 -0.000 0.000 1.117 204 W CA -0.289 57.056 57.345 -0.001 0.000 1.228 204 W CB 1.057 30.517 29.460 -0.001 0.000 1.240 204 W HN 0.444 nan 8.180 nan 0.000 0.468 205 R N 0.000 120.602 120.500 0.170 0.000 2.786 205 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 205 R CA 0.000 56.165 56.100 0.108 0.000 0.921 205 R CB 0.000 30.331 30.300 0.052 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535