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 2yvc_1_C DATA FIRST_RESID 5 DATA SEQUENCE INVRVTTMDA ELEFAIQPNT TGKQLFDQVV KTVGLREVWF FGLQYVDSKG DATA SEQUENCE YSTWLKLNKK VTQQDVKKEN PLQFKFRAKF FPEDVSEELI QEITQRLFFL DATA SEQUENCE QVKEAILNDE IYCPPETAVL LASYAVQAKY GDYNKEIHKP GYLANDRLLP DATA SEQUENCE QRVLEQHKLT KEQWEERIQN WHEEHRGMLR EDSMMEYLKI AQDLEMYGVN DATA SEQUENCE YFEIKNKKGT ELWLGVDALG LNIYEHDDKL TPKIGFPWSE IRNISFNDKK DATA SEQUENCE FVIKPIDKKA PDFVFYAPRL RINKRILALC MGNHELYMRR RK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.160 176.117 0.072 0.000 1.063 5 I CA 0.000 61.331 61.300 0.052 0.000 1.566 5 I CB 0.000 38.031 38.000 0.051 0.000 1.214 6 N N 3.544 122.290 118.700 0.075 0.000 2.455 6 N HA 0.670 5.409 4.740 -0.001 0.000 0.280 6 N C -0.935 174.653 175.510 0.130 0.000 1.055 6 N CA -0.471 52.636 53.050 0.094 0.000 0.961 6 N CB 2.375 40.903 38.487 0.069 0.000 1.121 6 N HN 0.410 nan 8.380 nan 0.000 0.476 7 V N 0.359 120.380 119.914 0.177 0.000 3.040 7 V HA 0.629 4.748 4.120 -0.001 0.000 0.312 7 V C -0.404 175.840 176.094 0.250 0.000 1.115 7 V CA -1.047 61.402 62.300 0.249 0.000 0.998 7 V CB 2.362 34.349 31.823 0.274 0.000 1.042 7 V HN 0.653 nan 8.190 nan 0.000 0.433 8 R N 1.954 122.623 120.500 0.282 0.000 2.545 8 R HA 0.619 4.958 4.340 -0.001 0.000 0.289 8 R C -1.818 174.647 176.300 0.276 0.000 1.327 8 R CA -0.346 55.884 56.100 0.217 0.000 1.040 8 R CB 1.855 32.233 30.300 0.130 0.000 1.176 8 R HN 0.771 nan 8.270 nan 0.000 0.518 9 V N 3.578 123.653 119.914 0.270 0.000 2.432 9 V HA 0.195 4.314 4.120 -0.001 0.000 0.271 9 V C 0.633 176.824 176.094 0.162 0.000 1.046 9 V CA -0.120 62.331 62.300 0.253 0.000 0.945 9 V CB 1.392 33.322 31.823 0.178 0.000 0.992 9 V HN 0.698 nan 8.190 nan 0.000 0.471 10 T N 2.911 117.569 114.554 0.174 0.000 2.823 10 T HA 0.642 4.991 4.350 -0.001 0.000 0.279 10 T C 0.034 174.825 174.700 0.152 0.000 0.998 10 T CA -0.008 62.162 62.100 0.117 0.000 0.994 10 T CB 1.645 70.568 68.868 0.092 0.000 0.960 10 T HN 0.867 nan 8.240 nan 0.000 0.448 11 T N 2.420 117.042 114.554 0.112 0.000 2.876 11 T HA 0.370 4.719 4.350 -0.001 0.000 0.277 11 T C 1.561 176.325 174.700 0.107 0.000 0.997 11 T CA -1.004 61.195 62.100 0.166 0.000 0.966 11 T CB 0.718 69.663 68.868 0.129 0.000 1.312 11 T HN 0.449 nan 8.240 nan 0.000 0.598 12 M N 1.341 121.005 119.600 0.108 0.000 2.446 12 M HA 0.053 4.533 4.480 -0.001 0.000 0.263 12 M C 0.877 177.205 176.300 0.047 0.000 1.066 12 M CA 1.520 56.860 55.300 0.066 0.000 1.087 12 M CB -1.417 31.222 32.600 0.064 0.000 1.406 12 M HN 0.905 nan 8.290 nan 0.000 0.459 13 D N -2.081 118.344 120.400 0.043 0.000 2.123 13 D HA 0.212 4.851 4.640 -0.001 0.000 0.323 13 D C 0.535 176.840 176.300 0.008 0.000 1.075 13 D CA 0.091 54.105 54.000 0.024 0.000 0.892 13 D CB -0.231 40.585 40.800 0.026 0.000 1.716 13 D HN 0.057 nan 8.370 nan 0.000 0.531 14 A N -0.042 122.778 122.820 0.001 0.000 2.271 14 A HA 0.631 4.950 4.320 -0.001 0.000 0.288 14 A C -0.290 177.285 177.584 -0.014 0.000 1.094 14 A CA -0.347 51.676 52.037 -0.024 0.000 0.828 14 A CB 0.790 19.756 19.000 -0.058 0.000 1.091 14 A HN 0.163 nan 8.150 nan 0.000 0.493 15 E N -0.132 120.049 120.200 -0.031 0.000 2.293 15 E HA 0.670 5.019 4.350 -0.001 0.000 0.270 15 E C -1.905 174.659 176.600 -0.059 0.000 0.879 15 E CA -0.457 55.929 56.400 -0.022 0.000 0.756 15 E CB 1.421 31.110 29.700 -0.017 0.000 1.208 15 E HN 0.583 nan 8.360 nan 0.000 0.428 16 L N 2.763 123.956 121.223 -0.050 0.000 2.422 16 L HA 0.488 4.827 4.340 -0.001 0.000 0.264 16 L C -0.736 176.054 176.870 -0.133 0.000 0.984 16 L CA -1.008 53.749 54.840 -0.138 0.000 0.819 16 L CB 2.048 44.028 42.059 -0.132 0.000 1.330 16 L HN 0.466 nan 8.230 nan 0.000 0.410 17 E N 1.963 121.989 120.200 -0.290 0.000 2.202 17 E HA 0.697 5.046 4.350 -0.001 0.000 0.272 17 E C -1.381 174.967 176.600 -0.420 0.000 0.951 17 E CA -0.486 55.789 56.400 -0.208 0.000 0.813 17 E CB 2.767 32.378 29.700 -0.148 0.000 1.151 17 E HN 0.197 nan 8.360 nan 0.000 0.398 18 F N -0.244 119.702 119.950 -0.007 0.000 2.654 18 F HA 0.500 5.026 4.527 -0.001 0.000 0.308 18 F C -0.687 175.111 175.800 -0.004 0.000 1.108 18 F CA -0.903 57.088 58.000 -0.015 0.000 0.957 18 F CB 1.860 40.842 39.000 -0.029 0.000 1.309 18 F HN 0.460 nan 8.300 nan 0.000 0.446 19 A N 3.282 126.273 122.820 0.285 0.000 2.303 19 A HA 0.826 5.145 4.320 -0.001 0.000 0.320 19 A C -1.340 176.308 177.584 0.106 0.000 1.192 19 A CA -0.577 51.548 52.037 0.147 0.000 0.821 19 A CB 0.881 19.940 19.000 0.099 0.000 1.188 19 A HN 0.763 nan 8.150 nan 0.000 0.492 20 I N 1.731 122.336 120.570 0.059 0.000 2.533 20 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 20 I C -0.593 175.530 176.117 0.010 0.000 1.056 20 I CA -0.534 60.771 61.300 0.008 0.000 1.057 20 I CB 2.052 40.040 38.000 -0.021 0.000 1.240 20 I HN 0.792 nan 8.210 nan 0.000 0.423 21 Q N 7.472 127.270 119.800 -0.003 0.000 2.256 21 Q HA 0.388 4.727 4.340 -0.001 0.000 0.232 21 Q C -1.996 174.004 176.000 -0.001 0.000 0.965 21 Q CA -1.174 54.630 55.803 0.002 0.000 0.908 21 Q CB 0.779 29.516 28.738 -0.001 0.000 1.209 21 Q HN 0.386 nan 8.270 nan 0.000 0.489 22 P HA 0.001 nan 4.420 nan 0.000 0.253 22 P C -0.624 176.676 177.300 0.001 0.000 1.281 22 P CA 0.684 63.786 63.100 0.004 0.000 0.792 22 P CB 0.026 31.730 31.700 0.007 0.000 1.193 23 N N -3.287 115.411 118.700 -0.003 0.000 2.181 23 N HA 0.016 4.755 4.740 -0.001 0.000 0.207 23 N C -0.148 175.356 175.510 -0.011 0.000 1.182 23 N CA -0.121 52.926 53.050 -0.004 0.000 0.893 23 N CB -0.708 37.777 38.487 -0.002 0.000 1.032 23 N HN -0.304 nan 8.380 nan 0.000 0.513 24 T N 1.033 115.575 114.554 -0.019 0.000 2.793 24 T HA -0.007 4.343 4.350 -0.001 0.000 0.289 24 T C 0.126 174.806 174.700 -0.034 0.000 0.956 24 T CA 0.286 62.365 62.100 -0.035 0.000 1.177 24 T CB 0.603 69.436 68.868 -0.059 0.000 0.897 24 T HN 0.192 nan 8.240 nan 0.000 0.533 25 T N 2.521 117.059 114.554 -0.026 0.000 2.910 25 T HA 0.414 4.763 4.350 -0.001 0.000 0.293 25 T C 1.815 176.503 174.700 -0.021 0.000 1.015 25 T CA -0.065 62.026 62.100 -0.015 0.000 1.094 25 T CB 0.760 69.626 68.868 -0.003 0.000 0.968 25 T HN 0.665 nan 8.240 nan 0.000 0.521 26 G N 3.612 112.408 108.800 -0.006 0.000 2.547 26 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.221 26 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.221 26 G C 1.512 176.434 174.900 0.036 0.000 1.140 26 G CA 1.613 46.717 45.100 0.007 0.000 0.760 26 G HN 0.727 nan 8.290 nan 0.000 0.583 27 K N 0.580 120.998 120.400 0.030 0.000 2.001 27 K HA -0.169 4.150 4.320 -0.001 0.000 0.214 27 K C 2.658 179.303 176.600 0.075 0.000 1.050 27 K CA 2.176 58.492 56.287 0.049 0.000 0.934 27 K CB -0.741 31.770 32.500 0.019 0.000 0.718 27 K HN 0.494 nan 8.250 nan 0.000 0.443 28 Q N -0.271 119.539 119.800 0.017 0.000 2.062 28 Q HA -0.224 4.115 4.340 -0.001 0.000 0.209 28 Q C 2.093 178.056 176.000 -0.063 0.000 0.996 28 Q CA 2.019 57.812 55.803 -0.016 0.000 0.859 28 Q CB -0.489 28.223 28.738 -0.042 0.000 0.920 28 Q HN 0.358 nan 8.270 nan 0.000 0.415 29 L N 0.159 121.312 121.223 -0.115 0.000 1.990 29 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 29 L C 2.092 178.861 176.870 -0.168 0.000 1.072 29 L CA 1.827 56.513 54.840 -0.257 0.000 0.755 29 L CB -0.861 41.021 42.059 -0.294 0.000 0.889 29 L HN 0.216 nan 8.230 nan 0.000 0.432 30 F N 0.753 120.624 119.950 -0.132 0.000 2.091 30 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 30 F C 2.248 178.022 175.800 -0.043 0.000 1.103 30 F CA 2.218 60.203 58.000 -0.025 0.000 1.228 30 F CB -0.450 38.592 39.000 0.070 0.000 0.984 30 F HN 0.250 nan 8.300 nan 0.000 0.477 31 D N -0.143 120.361 120.400 0.172 0.000 2.149 31 D HA -0.219 4.420 4.640 -0.001 0.000 0.198 31 D C 2.090 178.348 176.300 -0.070 0.000 0.990 31 D CA 1.375 55.416 54.000 0.069 0.000 0.839 31 D CB -0.397 40.456 40.800 0.088 0.000 0.948 31 D HN 0.366 nan 8.370 nan 0.000 0.460 32 Q N 0.604 120.335 119.800 -0.115 0.000 1.990 32 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 32 Q C 2.330 178.284 176.000 -0.078 0.000 0.980 32 Q CA 0.903 56.646 55.803 -0.099 0.000 0.832 32 Q CB -0.495 28.100 28.738 -0.239 0.000 0.897 32 Q HN 0.061 nan 8.270 nan 0.000 0.427 33 V N -0.395 119.401 119.914 -0.197 0.000 2.250 33 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 33 V C 2.270 178.092 176.094 -0.452 0.000 1.060 33 V CA 1.918 64.056 62.300 -0.270 0.000 1.030 33 V CB -0.875 30.670 31.823 -0.462 0.000 0.643 33 V HN 0.242 nan 8.190 nan 0.000 0.445 34 V N -0.422 119.175 119.914 -0.529 0.000 2.255 34 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 34 V C 2.590 178.522 176.094 -0.271 0.000 1.051 34 V CA 2.300 64.312 62.300 -0.481 0.000 1.018 34 V CB -0.634 30.949 31.823 -0.399 0.000 0.641 34 V HN 0.494 nan 8.190 nan 0.000 0.445 35 K N -0.159 120.142 120.400 -0.166 0.000 2.097 35 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 35 K C 2.136 178.679 176.600 -0.095 0.000 1.050 35 K CA 2.020 58.250 56.287 -0.095 0.000 0.938 35 K CB -0.556 31.917 32.500 -0.046 0.000 0.718 35 K HN 0.583 nan 8.250 nan 0.000 0.442 36 T N 1.040 115.535 114.554 -0.097 0.000 2.684 36 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 36 T C 1.913 176.532 174.700 -0.135 0.000 1.036 36 T CA 1.878 63.921 62.100 -0.095 0.000 1.148 36 T CB -0.259 68.566 68.868 -0.072 0.000 0.863 36 T HN 0.047 nan 8.240 nan 0.000 0.436 37 V N 0.220 120.016 119.914 -0.197 0.000 2.951 37 V HA 0.310 4.429 4.120 -0.001 0.000 0.255 37 V C 1.786 177.789 176.094 -0.151 0.000 1.088 37 V CA 0.539 62.721 62.300 -0.196 0.000 1.109 37 V CB -1.418 30.233 31.823 -0.286 0.000 0.724 37 V HN 0.716 nan 8.190 nan 0.000 0.471 38 G N 1.216 109.929 108.800 -0.146 0.000 2.341 38 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.278 38 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.278 38 G C -0.464 174.376 174.900 -0.100 0.000 1.111 38 G CA 0.297 45.337 45.100 -0.100 0.000 0.982 38 G HN 0.536 nan 8.290 nan 0.000 0.502 39 L N 0.215 121.351 121.223 -0.145 0.000 2.276 39 L HA 0.698 5.037 4.340 -0.001 0.000 0.286 39 L C 1.438 178.249 176.870 -0.100 0.000 1.024 39 L CA -0.848 53.908 54.840 -0.140 0.000 0.826 39 L CB 0.709 42.615 42.059 -0.256 0.000 1.211 39 L HN 0.251 nan 8.230 nan 0.000 0.422 40 R N 2.931 123.401 120.500 -0.050 0.000 2.093 40 R HA 0.038 4.377 4.340 -0.001 0.000 0.224 40 R C -0.090 176.140 176.300 -0.117 0.000 1.101 40 R CA 0.873 56.964 56.100 -0.015 0.000 0.979 40 R CB 0.248 30.576 30.300 0.048 0.000 0.877 40 R HN 0.785 nan 8.270 nan 0.000 0.441 41 E N 2.391 122.436 120.200 -0.257 0.000 1.979 41 E HA 0.031 4.380 4.350 -0.001 0.000 0.285 41 E C 0.997 177.045 176.600 -0.920 0.000 1.188 41 E CA -0.107 55.732 56.400 -0.935 0.000 1.214 41 E CB 0.975 30.413 29.700 -0.437 0.000 1.210 41 E HN 0.229 nan 8.360 nan 0.000 0.477 42 V N -1.518 117.997 119.914 -0.666 0.000 3.506 42 V HA -0.047 4.072 4.120 -0.001 0.000 0.263 42 V C 1.601 177.821 176.094 0.210 0.000 1.203 42 V CA 0.013 62.349 62.300 0.059 0.000 1.133 42 V CB -1.102 30.910 31.823 0.315 0.000 0.802 42 V HN 0.663 nan 8.190 nan 0.000 0.459 43 W N 0.084 121.471 121.300 0.145 0.000 2.342 43 W HA 0.021 4.680 4.660 -0.001 0.000 0.297 43 W C 1.933 178.418 176.519 -0.058 0.000 1.213 43 W CA 0.970 58.265 57.345 -0.084 0.000 1.251 43 W CB -1.497 27.772 29.460 -0.319 0.000 1.136 43 W HN 0.211 nan 8.180 nan 0.000 0.526 44 F N -0.429 119.532 119.950 0.018 0.000 2.202 44 F HA -0.056 4.470 4.527 -0.001 0.000 0.301 44 F C 1.104 176.783 175.800 -0.202 0.000 1.082 44 F CA 0.396 58.339 58.000 -0.096 0.000 1.313 44 F CB -0.697 38.035 39.000 -0.446 0.000 1.024 44 F HN -0.234 nan 8.300 nan 0.000 0.495 45 F N -0.619 119.474 119.950 0.238 0.000 2.411 45 F HA 0.630 5.156 4.527 -0.002 0.000 0.324 45 F C 0.744 176.679 175.800 0.225 0.000 1.086 45 F CA -0.535 57.504 58.000 0.066 0.000 1.028 45 F CB 0.743 39.653 39.000 -0.150 0.000 1.284 45 F HN -0.213 nan 8.300 nan 0.000 0.501 46 G N -0.058 109.016 108.800 0.456 0.000 2.608 46 G HA2 0.593 4.552 3.960 -0.001 0.000 0.291 46 G HA3 0.593 4.552 3.960 -0.001 0.000 0.291 46 G C -2.260 173.108 174.900 0.779 0.000 1.425 46 G CA -0.935 44.538 45.100 0.623 0.000 0.787 46 G HN 0.521 nan 8.290 nan 0.000 0.484 47 L N 0.441 122.130 121.223 0.778 0.000 2.307 47 L HA 0.578 4.917 4.340 -0.001 0.000 0.284 47 L C 0.115 177.278 176.870 0.490 0.000 1.023 47 L CA -0.541 54.660 54.840 0.603 0.000 0.810 47 L CB 1.997 44.350 42.059 0.490 0.000 1.231 47 L HN 0.482 nan 8.230 nan 0.000 0.423 48 Q N 3.135 123.075 119.800 0.232 0.000 2.341 48 Q HA 0.378 4.718 4.340 -0.001 0.000 0.268 48 Q C -1.555 174.474 176.000 0.048 0.000 1.013 48 Q CA -0.664 55.028 55.803 -0.185 0.000 0.798 48 Q CB 1.625 29.984 28.738 -0.632 0.000 1.253 48 Q HN 0.541 nan 8.270 nan 0.000 0.457 49 Y N 0.500 120.761 120.300 -0.066 0.000 2.650 49 Y HA 0.781 5.330 4.550 -0.001 0.000 0.331 49 Y C -1.342 174.463 175.900 -0.159 0.000 1.082 49 Y CA -1.341 56.649 58.100 -0.183 0.000 1.171 49 Y CB 1.032 39.367 38.460 -0.209 0.000 1.326 49 Y HN 0.230 nan 8.280 nan 0.000 0.513 50 V N 3.541 123.449 119.914 -0.011 0.000 2.350 50 V HA 0.386 4.505 4.120 -0.001 0.000 0.285 50 V C -0.991 175.191 176.094 0.147 0.000 1.014 50 V CA -0.515 61.764 62.300 -0.035 0.000 0.831 50 V CB 0.108 31.897 31.823 -0.057 0.000 1.000 50 V HN 1.005 nan 8.190 nan 0.000 0.433 51 D N 4.585 125.067 120.400 0.137 0.000 2.425 51 D HA 0.184 4.823 4.640 -0.001 0.000 0.274 51 D C 1.584 177.966 176.300 0.137 0.000 1.242 51 D CA 0.328 54.477 54.000 0.248 0.000 1.060 51 D CB 0.374 41.326 40.800 0.253 0.000 1.112 51 D HN 0.539 nan 8.370 nan 0.000 0.561 52 S N -0.161 115.606 115.700 0.113 0.000 2.369 52 S HA -0.308 4.161 4.470 -0.001 0.000 0.225 52 S C 1.591 176.237 174.600 0.077 0.000 1.043 52 S CA 1.311 59.555 58.200 0.073 0.000 1.074 52 S CB -0.711 62.521 63.200 0.053 0.000 0.962 52 S HN 0.524 nan 8.310 nan 0.000 0.433 53 K N 1.142 121.596 120.400 0.090 0.000 2.288 53 K HA 0.140 4.459 4.320 -0.001 0.000 0.201 53 K C 0.939 177.664 176.600 0.208 0.000 1.048 53 K CA 0.524 56.896 56.287 0.142 0.000 0.956 53 K CB -0.596 31.986 32.500 0.138 0.000 0.746 53 K HN 0.739 nan 8.250 nan 0.000 0.461 54 G N 1.386 110.305 108.800 0.198 0.000 2.756 54 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.272 54 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.272 54 G C -1.077 173.912 174.900 0.148 0.000 1.128 54 G CA -0.585 44.590 45.100 0.125 0.000 1.145 54 G HN 0.115 nan 8.290 nan 0.000 0.545 55 Y N 0.112 120.357 120.300 -0.093 0.000 2.446 55 Y HA 0.596 5.145 4.550 -0.001 0.000 0.345 55 Y C 1.075 176.840 175.900 -0.225 0.000 0.984 55 Y CA -0.983 57.045 58.100 -0.119 0.000 1.058 55 Y CB 2.236 40.645 38.460 -0.084 0.000 1.220 55 Y HN 0.269 nan 8.280 nan 0.000 0.455 56 S N 2.451 118.071 115.700 -0.134 0.000 3.570 56 S HA 0.076 4.545 4.470 -0.001 0.000 0.259 56 S C -0.086 174.298 174.600 -0.359 0.000 1.150 56 S CA -0.030 58.008 58.200 -0.269 0.000 1.139 56 S CB -1.008 62.047 63.200 -0.242 0.000 1.624 56 S HN 0.531 nan 8.310 nan 0.000 0.525 57 T N 2.148 116.387 114.554 -0.525 0.000 2.882 57 T HA 0.315 4.665 4.350 -0.001 0.000 0.287 57 T C -0.061 174.311 174.700 -0.546 0.000 0.992 57 T CA -0.552 61.221 62.100 -0.545 0.000 1.076 57 T CB 0.523 68.880 68.868 -0.852 0.000 0.961 57 T HN 0.514 nan 8.240 nan 0.000 0.490 58 W N 1.945 123.230 121.300 -0.025 0.000 2.376 58 W HA 0.445 5.104 4.660 -0.001 0.000 0.322 58 W C 0.115 176.818 176.519 0.308 0.000 1.160 58 W CA -1.054 56.375 57.345 0.139 0.000 1.218 58 W CB 0.597 30.130 29.460 0.122 0.000 1.205 58 W HN 0.244 nan 8.180 nan 0.000 0.559 59 L N 5.491 127.105 121.223 0.652 0.000 2.462 59 L HA 0.081 4.420 4.340 -0.001 0.000 0.272 59 L C 0.160 177.243 176.870 0.356 0.000 1.166 59 L CA 0.102 55.258 54.840 0.526 0.000 0.880 59 L CB 0.133 42.450 42.059 0.430 0.000 1.142 59 L HN 0.368 nan 8.230 nan 0.000 0.473 60 K N 7.460 128.026 120.400 0.277 0.000 2.278 60 K HA 0.106 4.425 4.320 -0.001 0.000 0.289 60 K C 1.140 177.806 176.600 0.110 0.000 1.080 60 K CA -0.253 56.139 56.287 0.175 0.000 0.934 60 K CB 0.648 33.240 32.500 0.153 0.000 1.093 60 K HN 0.620 nan 8.250 nan 0.000 0.459 61 L N 1.694 122.957 121.223 0.066 0.000 2.131 61 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 61 L C 1.807 178.686 176.870 0.014 0.000 1.092 61 L CA 1.097 55.947 54.840 0.018 0.000 0.759 61 L CB -0.473 41.538 42.059 -0.079 0.000 0.903 61 L HN 0.620 nan 8.230 nan 0.000 0.435 62 N N 0.322 119.033 118.700 0.017 0.000 2.575 62 N HA -0.058 4.682 4.740 -0.001 0.000 0.192 62 N C 0.158 175.682 175.510 0.023 0.000 1.200 62 N CA 0.424 53.483 53.050 0.015 0.000 0.897 62 N CB 0.184 38.679 38.487 0.013 0.000 0.990 62 N HN 0.410 nan 8.380 nan 0.000 0.449 63 K N 0.012 120.431 120.400 0.032 0.000 2.433 63 K HA 0.382 4.702 4.320 -0.001 0.000 0.252 63 K C -0.724 175.890 176.600 0.022 0.000 1.015 63 K CA -0.790 55.516 56.287 0.031 0.000 0.860 63 K CB 2.020 34.548 32.500 0.047 0.000 1.359 63 K HN -0.134 nan 8.250 nan 0.000 0.452 64 K N 1.177 121.587 120.400 0.016 0.000 2.276 64 K HA 0.050 4.369 4.320 -0.001 0.000 0.283 64 K C 1.192 177.791 176.600 -0.001 0.000 1.044 64 K CA -0.292 55.998 56.287 0.004 0.000 0.944 64 K CB 1.097 33.600 32.500 0.004 0.000 1.012 64 K HN 0.426 nan 8.250 nan 0.000 0.472 65 V N 0.003 119.909 119.914 -0.013 0.000 2.626 65 V HA -0.225 3.894 4.120 -0.001 0.000 0.252 65 V C 1.583 177.665 176.094 -0.020 0.000 1.067 65 V CA 1.752 64.038 62.300 -0.023 0.000 1.081 65 V CB -0.952 30.860 31.823 -0.020 0.000 0.686 65 V HN 0.795 nan 8.190 nan 0.000 0.468 66 T N 2.258 116.808 114.554 -0.007 0.000 2.665 66 T HA -0.298 4.051 4.350 -0.001 0.000 0.268 66 T C 1.858 176.556 174.700 -0.003 0.000 1.035 66 T CA 2.571 64.671 62.100 -0.001 0.000 1.151 66 T CB -0.403 68.467 68.868 0.003 0.000 0.862 66 T HN 0.847 nan 8.240 nan 0.000 0.438 67 Q N 1.427 121.227 119.800 0.000 0.000 2.163 67 Q HA 0.108 4.447 4.340 -0.001 0.000 0.198 67 Q C 1.005 177.010 176.000 0.008 0.000 0.954 67 Q CA 0.544 56.352 55.803 0.008 0.000 0.851 67 Q CB -0.609 28.139 28.738 0.016 0.000 0.928 67 Q HN 0.418 nan 8.270 nan 0.000 0.459 68 Q N 2.614 122.411 119.800 -0.005 0.000 2.282 68 Q HA -0.021 4.318 4.340 -0.001 0.000 0.276 68 Q C -0.808 175.164 176.000 -0.047 0.000 1.198 68 Q CA -0.012 55.786 55.803 -0.009 0.000 0.943 68 Q CB 0.018 28.727 28.738 -0.048 0.000 1.275 68 Q HN 0.294 nan 8.270 nan 0.000 0.424 69 D N 2.368 122.789 120.400 0.035 0.000 2.772 69 D HA -0.036 4.603 4.640 -0.001 0.000 0.227 69 D C -1.254 175.081 176.300 0.060 0.000 1.114 69 D CA 0.530 54.563 54.000 0.056 0.000 0.832 69 D CB 0.515 41.371 40.800 0.093 0.000 1.154 69 D HN 0.182 nan 8.370 nan 0.000 0.514 70 V N 3.654 123.576 119.914 0.013 0.000 2.851 70 V HA 0.332 4.451 4.120 -0.001 0.000 0.307 70 V C -0.870 175.235 176.094 0.019 0.000 1.129 70 V CA -1.132 61.156 62.300 -0.019 0.000 0.932 70 V CB 1.931 33.627 31.823 -0.212 0.000 1.024 70 V HN 0.696 nan 8.190 nan 0.000 0.426 71 K N 5.022 125.448 120.400 0.042 0.000 2.489 71 K HA 0.176 4.495 4.320 -0.001 0.000 0.278 71 K C -0.251 176.343 176.600 -0.010 0.000 1.000 71 K CA 0.500 56.797 56.287 0.017 0.000 1.012 71 K CB 0.347 32.853 32.500 0.009 0.000 0.903 71 K HN 0.541 nan 8.250 nan 0.000 0.485 72 K N 4.423 124.824 120.400 0.002 0.000 2.262 72 K HA 0.244 4.563 4.320 -0.001 0.000 0.282 72 K C -0.612 175.989 176.600 0.002 0.000 1.066 72 K CA -0.089 56.199 56.287 0.003 0.000 0.901 72 K CB 0.869 33.375 32.500 0.010 0.000 1.089 72 K HN 0.670 nan 8.250 nan 0.000 0.476 73 E N 0.908 121.109 120.200 0.002 0.000 2.429 73 E HA 0.134 4.483 4.350 -0.001 0.000 0.276 73 E C 0.653 177.264 176.600 0.018 0.000 0.953 73 E CA -0.767 55.637 56.400 0.006 0.000 0.787 73 E CB 1.325 31.023 29.700 -0.003 0.000 1.307 73 E HN 0.316 nan 8.360 nan 0.000 0.458 74 N N 1.198 119.910 118.700 0.020 0.000 2.011 74 N HA -0.058 4.681 4.740 -0.001 0.000 0.199 74 N C -1.743 173.791 175.510 0.041 0.000 1.047 74 N CA 1.565 54.631 53.050 0.027 0.000 0.863 74 N CB -0.877 37.624 38.487 0.022 0.000 1.056 74 N HN 0.286 nan 8.380 nan 0.000 0.427 75 P HA 0.285 nan 4.420 nan 0.000 0.296 75 P C -0.507 176.834 177.300 0.069 0.000 1.306 75 P CA -0.311 62.832 63.100 0.072 0.000 0.818 75 P CB 1.085 32.827 31.700 0.070 0.000 0.969 76 L N 3.109 124.400 121.223 0.113 0.000 2.416 76 L HA 0.157 4.496 4.340 -0.001 0.000 0.272 76 L C 1.028 177.915 176.870 0.029 0.000 1.161 76 L CA -0.001 54.879 54.840 0.066 0.000 0.845 76 L CB 0.111 42.293 42.059 0.206 0.000 1.119 76 L HN 0.237 nan 8.230 nan 0.000 0.464 77 Q N 3.696 123.343 119.800 -0.255 0.000 2.290 77 Q HA 0.531 4.870 4.340 -0.001 0.000 0.259 77 Q C -1.244 174.472 176.000 -0.474 0.000 0.941 77 Q CA -0.164 55.526 55.803 -0.189 0.000 0.912 77 Q CB 1.989 30.661 28.738 -0.109 0.000 1.244 77 Q HN 0.325 nan 8.270 nan 0.000 0.441 78 F N 0.865 120.873 119.950 0.097 0.000 2.581 78 F HA 0.387 4.914 4.527 -0.001 0.000 0.311 78 F C -0.182 175.681 175.800 0.105 0.000 1.113 78 F CA -1.035 57.036 58.000 0.118 0.000 0.935 78 F CB 1.675 40.767 39.000 0.154 0.000 1.232 78 F HN 0.123 nan 8.300 nan 0.000 0.445 79 K N 2.603 123.148 120.400 0.241 0.000 2.240 79 K HA 0.352 4.672 4.320 -0.001 0.000 0.271 79 K C -1.072 175.680 176.600 0.254 0.000 1.018 79 K CA -0.388 56.008 56.287 0.181 0.000 0.874 79 K CB 0.953 33.485 32.500 0.052 0.000 1.098 79 K HN 0.499 nan 8.250 nan 0.000 0.458 80 F N 4.934 124.967 119.950 0.139 0.000 2.464 80 F HA 0.248 4.774 4.527 -0.002 0.000 0.353 80 F C -0.344 175.570 175.800 0.189 0.000 1.191 80 F CA -0.198 57.898 58.000 0.160 0.000 1.147 80 F CB 0.200 39.224 39.000 0.040 0.000 1.294 80 F HN 0.269 nan 8.300 nan 0.000 0.583 81 R N 3.993 124.458 120.500 -0.058 0.000 2.854 81 R HA 0.606 4.945 4.340 -0.001 0.000 0.271 81 R C -0.788 175.490 176.300 -0.036 0.000 0.996 81 R CA -1.122 54.971 56.100 -0.011 0.000 0.961 81 R CB 1.468 31.818 30.300 0.084 0.000 1.182 81 R HN 0.594 nan 8.270 nan 0.000 0.479 82 A N 1.684 124.322 122.820 -0.304 0.000 2.491 82 A HA 0.094 4.413 4.320 -0.001 0.000 0.261 82 A C 0.990 178.312 177.584 -0.437 0.000 1.101 82 A CA 0.181 51.756 52.037 -0.771 0.000 0.772 82 A CB 0.170 18.228 19.000 -1.569 0.000 1.043 82 A HN 0.746 nan 8.150 nan 0.000 0.501 83 K N 1.559 121.706 120.400 -0.421 0.000 2.352 83 K HA 0.245 4.564 4.320 -0.001 0.000 0.194 83 K C -1.058 175.097 176.600 -0.743 0.000 1.038 83 K CA 0.531 56.415 56.287 -0.673 0.000 1.023 83 K CB 0.171 31.924 32.500 -1.245 0.000 0.840 83 K HN 0.650 nan 8.250 nan 0.000 0.519 84 F N -0.220 119.660 119.950 -0.117 0.000 2.581 84 F HA 0.380 4.906 4.527 -0.001 0.000 0.311 84 F C -0.668 175.209 175.800 0.129 0.000 1.113 84 F CA -1.100 56.997 58.000 0.161 0.000 0.935 84 F CB 1.253 40.408 39.000 0.258 0.000 1.232 84 F HN -0.280 nan 8.300 nan 0.000 0.445 85 F N 3.184 123.265 119.950 0.219 0.000 2.425 85 F HA 0.593 5.119 4.527 -0.001 0.000 0.331 85 F C -1.943 173.834 175.800 -0.038 0.000 1.085 85 F CA -2.581 55.379 58.000 -0.066 0.000 1.028 85 F CB 0.697 39.546 39.000 -0.251 0.000 1.177 85 F HN 0.167 nan 8.300 nan 0.000 0.487 86 P HA 0.078 nan 4.420 nan 0.000 0.271 86 P C -0.080 177.329 177.300 0.183 0.000 1.233 86 P CA 0.007 63.157 63.100 0.083 0.000 0.789 86 P CB 1.062 32.677 31.700 -0.142 0.000 0.951 87 E N -0.456 119.877 120.200 0.220 0.000 2.051 87 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 87 E C 0.386 177.070 176.600 0.139 0.000 0.979 87 E CA 0.847 57.361 56.400 0.190 0.000 0.803 87 E CB 0.131 29.949 29.700 0.196 0.000 0.761 87 E HN 0.500 nan 8.360 nan 0.000 0.451 88 D N 0.435 120.903 120.400 0.114 0.000 2.425 88 D HA 0.060 4.699 4.640 -0.001 0.000 0.240 88 D C 0.366 176.685 176.300 0.031 0.000 1.080 88 D CA -0.165 53.873 54.000 0.063 0.000 0.836 88 D CB 2.240 43.072 40.800 0.055 0.000 1.125 88 D HN -0.141 nan 8.370 nan 0.000 0.525 89 V N 3.654 123.556 119.914 -0.021 0.000 2.913 89 V HA -0.146 3.973 4.120 -0.001 0.000 0.260 89 V C 2.015 178.086 176.094 -0.039 0.000 1.098 89 V CA 2.184 64.435 62.300 -0.081 0.000 1.121 89 V CB 0.116 31.866 31.823 -0.121 0.000 0.714 89 V HN 0.586 nan 8.190 nan 0.000 0.487 90 S N -0.726 114.966 115.700 -0.014 0.000 2.427 90 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 90 S C 1.795 176.417 174.600 0.038 0.000 1.047 90 S CA 1.095 59.297 58.200 0.004 0.000 0.953 90 S CB -0.174 63.021 63.200 -0.009 0.000 0.824 90 S HN 0.710 nan 8.310 nan 0.000 0.502 91 E N 0.402 120.632 120.200 0.050 0.000 2.274 91 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 91 E C 1.654 178.324 176.600 0.117 0.000 0.996 91 E CA 0.927 57.371 56.400 0.072 0.000 0.840 91 E CB 0.108 29.847 29.700 0.066 0.000 0.772 91 E HN 0.663 nan 8.360 nan 0.000 0.491 92 E N -0.355 119.932 120.200 0.145 0.000 2.465 92 E HA 0.135 4.484 4.350 -0.001 0.000 0.209 92 E C -0.039 176.752 176.600 0.317 0.000 0.951 92 E CA 0.007 56.566 56.400 0.265 0.000 0.997 92 E CB 0.817 30.731 29.700 0.356 0.000 1.025 92 E HN 0.116 nan 8.360 nan 0.000 0.500 93 L N 2.514 123.846 121.223 0.182 0.000 2.295 93 L HA 0.323 4.663 4.340 -0.001 0.000 0.281 93 L C 0.568 177.530 176.870 0.154 0.000 1.018 93 L CA -0.353 54.599 54.840 0.188 0.000 0.841 93 L CB 0.992 43.105 42.059 0.090 0.000 1.218 93 L HN 0.032 nan 8.230 nan 0.000 0.424 94 I N 0.056 120.732 120.570 0.176 0.000 3.445 94 I HA 0.118 4.287 4.170 -0.001 0.000 0.288 94 I C 1.186 177.368 176.117 0.108 0.000 1.198 94 I CA 0.352 61.730 61.300 0.130 0.000 1.417 94 I CB -0.288 37.794 38.000 0.137 0.000 1.205 94 I HN 0.642 nan 8.210 nan 0.000 0.448 95 Q N 1.534 121.407 119.800 0.121 0.000 2.394 95 Q HA -0.064 4.275 4.340 -0.001 0.000 0.248 95 Q C 1.190 177.240 176.000 0.083 0.000 0.992 95 Q CA 0.045 55.902 55.803 0.091 0.000 0.888 95 Q CB 1.685 30.474 28.738 0.086 0.000 1.257 95 Q HN 0.121 nan 8.270 nan 0.000 0.462 96 E N 2.369 122.601 120.200 0.052 0.000 2.012 96 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 96 E C 1.438 178.069 176.600 0.051 0.000 1.007 96 E CA 1.740 58.163 56.400 0.038 0.000 0.816 96 E CB -0.325 29.384 29.700 0.015 0.000 0.762 96 E HN 0.692 nan 8.360 nan 0.000 0.451 97 I N 0.705 121.298 120.570 0.038 0.000 2.208 97 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 97 I C 1.981 178.155 176.117 0.095 0.000 1.097 97 I CA 2.185 63.504 61.300 0.033 0.000 1.363 97 I CB -0.924 37.062 38.000 -0.023 0.000 1.051 97 I HN 0.203 nan 8.210 nan 0.000 0.413 98 T N 0.544 115.184 114.554 0.144 0.000 2.622 98 T HA -0.267 4.082 4.350 -0.001 0.000 0.266 98 T C 1.827 176.740 174.700 0.355 0.000 1.047 98 T CA 2.027 64.311 62.100 0.306 0.000 1.159 98 T CB -0.427 68.651 68.868 0.349 0.000 0.863 98 T HN 0.512 nan 8.240 nan 0.000 0.422 99 Q N 0.324 120.274 119.800 0.249 0.000 2.112 99 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 99 Q C 2.545 178.696 176.000 0.253 0.000 0.987 99 Q CA 1.497 57.435 55.803 0.225 0.000 0.858 99 Q CB -0.216 28.589 28.738 0.113 0.000 0.905 99 Q HN 0.414 nan 8.270 nan 0.000 0.420 100 R N 0.637 121.246 120.500 0.183 0.000 2.066 100 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 100 R C 2.199 178.660 176.300 0.268 0.000 1.131 100 R CA 0.908 57.127 56.100 0.199 0.000 0.955 100 R CB -0.123 30.238 30.300 0.101 0.000 0.851 100 R HN 0.229 nan 8.270 nan 0.000 0.432 101 L N -0.229 121.123 121.223 0.215 0.000 2.191 101 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 101 L C 2.010 178.944 176.870 0.108 0.000 1.103 101 L CA 1.200 56.141 54.840 0.168 0.000 0.769 101 L CB -0.309 41.859 42.059 0.181 0.000 0.908 101 L HN 0.227 nan 8.230 nan 0.000 0.438 102 F N -0.869 119.191 119.950 0.183 0.000 2.094 102 F HA -0.204 4.323 4.527 -0.002 0.000 0.291 102 F C 2.405 178.306 175.800 0.167 0.000 1.109 102 F CA 1.320 59.383 58.000 0.106 0.000 1.221 102 F CB -0.473 38.554 39.000 0.045 0.000 1.014 102 F HN -0.066 nan 8.300 nan 0.000 0.473 103 F N 0.989 121.107 119.950 0.280 0.000 2.111 103 F HA -0.313 4.213 4.527 -0.001 0.000 0.300 103 F C 1.811 177.654 175.800 0.071 0.000 1.088 103 F CA 1.765 59.861 58.000 0.160 0.000 1.243 103 F CB -0.696 38.329 39.000 0.043 0.000 0.996 103 F HN -0.088 nan 8.300 nan 0.000 0.483 104 L N -0.169 121.019 121.223 -0.059 0.000 2.005 104 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 104 L C 2.732 179.515 176.870 -0.145 0.000 1.072 104 L CA 1.847 56.555 54.840 -0.220 0.000 0.744 104 L CB -0.954 41.116 42.059 0.018 0.000 0.895 104 L HN 0.269 nan 8.230 nan 0.000 0.433 105 Q N -0.187 119.604 119.800 -0.015 0.000 2.061 105 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 105 Q C 2.245 178.294 176.000 0.082 0.000 0.984 105 Q CA 1.937 57.753 55.803 0.021 0.000 0.846 105 Q CB 0.042 28.774 28.738 -0.009 0.000 0.902 105 Q HN 0.307 nan 8.270 nan 0.000 0.421 106 V N 1.264 121.281 119.914 0.172 0.000 2.295 106 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 106 V C 2.427 178.596 176.094 0.125 0.000 1.049 106 V CA 2.186 64.636 62.300 0.251 0.000 1.024 106 V CB -0.647 31.417 31.823 0.401 0.000 0.648 106 V HN 0.408 nan 8.190 nan 0.000 0.447 107 K N 0.060 120.472 120.400 0.020 0.000 2.026 107 K HA -0.258 4.061 4.320 -0.001 0.000 0.208 107 K C 2.287 178.839 176.600 -0.080 0.000 1.048 107 K CA 1.929 58.181 56.287 -0.058 0.000 0.929 107 K CB -0.300 31.882 32.500 -0.529 0.000 0.713 107 K HN 0.494 nan 8.250 nan 0.000 0.439 108 E N 0.363 120.501 120.200 -0.105 0.000 2.097 108 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 108 E C 1.691 178.268 176.600 -0.039 0.000 1.000 108 E CA 1.461 57.821 56.400 -0.068 0.000 0.804 108 E CB -0.112 29.555 29.700 -0.054 0.000 0.740 108 E HN 0.447 nan 8.360 nan 0.000 0.454 109 A N 0.975 123.788 122.820 -0.012 0.000 1.929 109 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 109 A C 2.272 179.838 177.584 -0.031 0.000 1.176 109 A CA 0.914 52.944 52.037 -0.011 0.000 0.628 109 A CB -0.473 18.541 19.000 0.025 0.000 0.816 109 A HN 0.295 nan 8.150 nan 0.000 0.444 110 I N -0.548 120.010 120.570 -0.020 0.000 2.226 110 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 110 I C 2.193 178.270 176.117 -0.067 0.000 1.100 110 I CA 0.787 62.058 61.300 -0.049 0.000 1.374 110 I CB -0.320 37.658 38.000 -0.037 0.000 1.057 110 I HN 0.220 nan 8.210 nan 0.000 0.413 111 L N 0.734 121.923 121.223 -0.056 0.000 1.989 111 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 111 L C 1.925 178.755 176.870 -0.066 0.000 1.071 111 L CA 1.796 56.597 54.840 -0.066 0.000 0.749 111 L CB -1.312 40.710 42.059 -0.061 0.000 0.890 111 L HN 0.291 nan 8.230 nan 0.000 0.431 112 N N 0.132 118.796 118.700 -0.059 0.000 2.626 112 N HA -0.121 4.618 4.740 -0.001 0.000 0.193 112 N C 0.107 175.575 175.510 -0.071 0.000 1.213 112 N CA 0.628 53.642 53.050 -0.061 0.000 0.914 112 N CB -0.285 38.168 38.487 -0.057 0.000 0.994 112 N HN 0.340 nan 8.380 nan 0.000 0.447 113 D N -0.503 119.853 120.400 -0.073 0.000 2.978 113 D HA -0.206 4.433 4.640 -0.001 0.000 0.205 113 D C 0.714 176.956 176.300 -0.097 0.000 1.093 113 D CA 0.881 54.835 54.000 -0.076 0.000 1.006 113 D CB -0.899 39.861 40.800 -0.067 0.000 1.116 113 D HN 0.484 nan 8.370 nan 0.000 0.419 114 E N 0.086 120.223 120.200 -0.105 0.000 2.118 114 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 114 E C 1.059 177.570 176.600 -0.148 0.000 0.992 114 E CA 0.814 57.131 56.400 -0.139 0.000 0.804 114 E CB 0.196 29.831 29.700 -0.107 0.000 0.741 114 E HN 0.474 nan 8.360 nan 0.000 0.458 115 I N 1.561 122.072 120.570 -0.099 0.000 2.405 115 I HA 0.095 4.264 4.170 -0.001 0.000 0.280 115 I C -0.499 175.576 176.117 -0.071 0.000 1.027 115 I CA -1.049 60.202 61.300 -0.082 0.000 1.161 115 I CB 0.590 38.558 38.000 -0.053 0.000 1.300 115 I HN 0.024 nan 8.210 nan 0.000 0.463 116 Y N 7.114 127.314 120.300 -0.168 0.000 2.712 116 Y HA 0.095 4.644 4.550 -0.001 0.000 0.333 116 Y C -0.254 175.571 175.900 -0.126 0.000 1.225 116 Y CA 0.056 58.064 58.100 -0.153 0.000 1.499 116 Y CB 0.629 38.985 38.460 -0.173 0.000 1.288 116 Y HN 0.646 nan 8.280 nan 0.000 0.575 117 C N 10.278 129.023 119.300 -0.925 0.000 2.535 117 C HA 0.557 5.016 4.460 -0.001 0.000 0.319 117 C C -2.577 171.882 174.990 -0.886 0.000 1.171 117 C CA -1.952 56.544 59.018 -0.871 0.000 1.394 117 C CB 0.855 28.338 27.740 -0.429 0.000 1.990 117 C HN 0.848 nan 8.230 nan 0.000 0.466 118 P HA 0.242 nan 4.420 nan 0.000 0.271 118 P C -2.290 174.903 177.300 -0.178 0.000 1.216 118 P CA -0.755 62.170 63.100 -0.292 0.000 0.776 118 P CB 0.561 32.173 31.700 -0.147 0.000 0.881 119 P HA -0.213 nan 4.420 nan 0.000 0.215 119 P C 1.577 178.860 177.300 -0.028 0.000 1.157 119 P CA 1.510 64.572 63.100 -0.063 0.000 0.874 119 P CB 0.041 31.777 31.700 0.060 0.000 0.790 120 E N -0.955 119.262 120.200 0.028 0.000 2.097 120 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 120 E C 1.854 178.458 176.600 0.008 0.000 1.000 120 E CA 2.043 58.482 56.400 0.065 0.000 0.804 120 E CB -1.017 28.725 29.700 0.071 0.000 0.740 120 E HN 0.175 nan 8.360 nan 0.000 0.454 121 T N -0.139 114.375 114.554 -0.067 0.000 2.732 121 T HA -0.067 4.282 4.350 -0.001 0.000 0.261 121 T C 1.880 176.493 174.700 -0.144 0.000 1.040 121 T CA 1.352 63.377 62.100 -0.125 0.000 1.145 121 T CB -0.625 68.140 68.868 -0.171 0.000 0.866 121 T HN 0.328 nan 8.240 nan 0.000 0.427 122 A N 1.084 123.802 122.820 -0.170 0.000 2.009 122 A HA -0.144 4.175 4.320 -0.001 0.000 0.222 122 A C 2.549 180.062 177.584 -0.118 0.000 1.175 122 A CA 1.708 53.643 52.037 -0.170 0.000 0.651 122 A CB -1.249 17.619 19.000 -0.218 0.000 0.815 122 A HN 0.354 nan 8.150 nan 0.000 0.459 123 V N -0.600 119.259 119.914 -0.092 0.000 2.244 123 V HA -0.219 3.900 4.120 -0.001 0.000 0.244 123 V C 2.436 178.535 176.094 0.008 0.000 1.042 123 V CA 1.946 64.240 62.300 -0.010 0.000 1.006 123 V CB -0.760 31.132 31.823 0.115 0.000 0.641 123 V HN 0.627 nan 8.190 nan 0.000 0.446 124 L N -0.384 120.790 121.223 -0.083 0.000 2.081 124 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 124 L C 2.177 179.047 176.870 0.000 0.000 1.080 124 L CA 1.858 56.535 54.840 -0.271 0.000 0.754 124 L CB -0.621 41.178 42.059 -0.434 0.000 0.893 124 L HN 0.207 nan 8.230 nan 0.000 0.433 125 L N -0.697 120.535 121.223 0.016 0.000 1.955 125 L HA -0.272 4.067 4.340 -0.001 0.000 0.213 125 L C 2.695 179.790 176.870 0.375 0.000 1.072 125 L CA 1.684 56.608 54.840 0.139 0.000 0.755 125 L CB -1.082 40.919 42.059 -0.097 0.000 0.888 125 L HN 0.423 nan 8.230 nan 0.000 0.432 126 A N -0.017 122.919 122.820 0.193 0.000 1.948 126 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 126 A C 2.351 180.009 177.584 0.123 0.000 1.177 126 A CA 2.118 54.241 52.037 0.144 0.000 0.636 126 A CB -0.818 18.205 19.000 0.038 0.000 0.815 126 A HN 0.588 nan 8.150 nan 0.000 0.449 127 S N -2.261 113.494 115.700 0.092 0.000 2.595 127 S HA -0.038 4.431 4.470 -0.001 0.000 0.235 127 S C 1.359 175.844 174.600 -0.192 0.000 0.974 127 S CA 1.055 59.272 58.200 0.028 0.000 0.942 127 S CB -0.621 62.661 63.200 0.137 0.000 0.766 127 S HN 0.618 nan 8.310 nan 0.000 0.536 128 Y N 0.462 120.776 120.300 0.023 0.000 2.506 128 Y HA 0.464 5.013 4.550 -0.001 0.000 0.287 128 Y C 2.773 178.658 175.900 -0.025 0.000 1.147 128 Y CA 0.124 58.184 58.100 -0.068 0.000 1.241 128 Y CB -0.692 37.796 38.460 0.047 0.000 1.279 128 Y HN 0.309 nan 8.280 nan 0.000 0.527 129 A N 0.399 123.353 122.820 0.224 0.000 2.009 129 A HA -0.262 4.058 4.320 -0.001 0.000 0.222 129 A C 2.183 179.840 177.584 0.123 0.000 1.175 129 A CA 2.738 54.884 52.037 0.182 0.000 0.651 129 A CB -1.416 17.633 19.000 0.081 0.000 0.815 129 A HN 0.372 nan 8.150 nan 0.000 0.459 130 V N -2.855 117.099 119.914 0.066 0.000 2.331 130 V HA -0.163 3.956 4.120 -0.001 0.000 0.242 130 V C 2.374 178.446 176.094 -0.036 0.000 1.034 130 V CA 2.005 64.352 62.300 0.077 0.000 1.027 130 V CB -1.305 30.494 31.823 -0.041 0.000 0.667 130 V HN 0.459 nan 8.190 nan 0.000 0.457 131 Q N 1.542 121.208 119.800 -0.224 0.000 2.248 131 Q HA -0.117 4.222 4.340 -0.001 0.000 0.208 131 Q C 2.006 177.993 176.000 -0.023 0.000 0.984 131 Q CA 2.423 58.135 55.803 -0.150 0.000 0.875 131 Q CB -0.731 27.929 28.738 -0.130 0.000 0.910 131 Q HN 0.795 nan 8.270 nan 0.000 0.433 132 A N -0.129 122.660 122.820 -0.052 0.000 1.898 132 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 132 A C 2.014 179.552 177.584 -0.076 0.000 1.183 132 A CA 1.334 53.304 52.037 -0.112 0.000 0.622 132 A CB -0.410 18.412 19.000 -0.297 0.000 0.824 132 A HN 0.345 nan 8.150 nan 0.000 0.444 133 K N -1.830 118.550 120.400 -0.032 0.000 2.044 133 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 133 K C 1.274 177.773 176.600 -0.168 0.000 1.049 133 K CA 1.402 57.621 56.287 -0.114 0.000 0.945 133 K CB -0.188 32.233 32.500 -0.133 0.000 0.724 133 K HN 0.518 nan 8.250 nan 0.000 0.440 134 Y N 0.222 120.560 120.300 0.062 0.000 2.458 134 Y HA 0.222 4.771 4.550 -0.001 0.000 0.256 134 Y C 1.058 177.070 175.900 0.186 0.000 1.159 134 Y CA 0.195 58.383 58.100 0.146 0.000 1.261 134 Y CB 0.719 39.285 38.460 0.176 0.000 1.119 134 Y HN 0.346 nan 8.280 nan 0.000 0.524 135 G N 0.655 109.600 108.800 0.242 0.000 2.633 135 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.263 135 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.263 135 G C -0.663 174.463 174.900 0.378 0.000 1.310 135 G CA -0.305 44.934 45.100 0.232 0.000 0.914 135 G HN 0.228 nan 8.290 nan 0.000 0.569 136 D N -0.678 119.912 120.400 0.316 0.000 2.667 136 D HA 0.178 4.817 4.640 -0.001 0.000 0.226 136 D C 0.568 177.107 176.300 0.399 0.000 1.137 136 D CA 0.709 54.913 54.000 0.339 0.000 0.855 136 D CB 0.060 40.980 40.800 0.199 0.000 1.194 136 D HN 0.593 nan 8.370 nan 0.000 0.492 137 Y N 3.128 123.485 120.300 0.095 0.000 2.587 137 Y HA 0.071 4.620 4.550 -0.001 0.000 0.344 137 Y C 0.048 175.966 175.900 0.031 0.000 1.061 137 Y CA -0.206 57.769 58.100 -0.209 0.000 1.370 137 Y CB -0.002 38.121 38.460 -0.561 0.000 1.163 137 Y HN 0.193 nan 8.280 nan 0.000 0.527 138 N N 6.003 124.509 118.700 -0.322 0.000 2.421 138 N HA 0.109 4.848 4.740 -0.001 0.000 0.285 138 N C 0.647 175.621 175.510 -0.894 0.000 1.027 138 N CA -0.247 52.485 53.050 -0.529 0.000 0.918 138 N CB 1.540 39.773 38.487 -0.423 0.000 1.152 138 N HN 0.860 nan 8.380 nan 0.000 0.485 139 K N 2.383 122.383 120.400 -0.666 0.000 2.103 139 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 139 K C 0.591 176.982 176.600 -0.348 0.000 1.052 139 K CA 1.050 57.035 56.287 -0.503 0.000 0.945 139 K CB 0.348 32.719 32.500 -0.215 0.000 0.722 139 K HN 0.527 nan 8.250 nan 0.000 0.443 140 E N 0.529 120.549 120.200 -0.301 0.000 2.216 140 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 140 E C 1.914 178.349 176.600 -0.274 0.000 0.988 140 E CA 0.594 56.858 56.400 -0.225 0.000 0.834 140 E CB 0.194 29.793 29.700 -0.168 0.000 0.772 140 E HN 0.349 nan 8.360 nan 0.000 0.479 141 I N 0.475 120.785 120.570 -0.433 0.000 2.731 141 I HA -0.065 4.104 4.170 -0.001 0.000 0.260 141 I C 0.575 176.320 176.117 -0.621 0.000 1.138 141 I CA 0.676 61.658 61.300 -0.531 0.000 1.461 141 I CB -0.348 37.245 38.000 -0.679 0.000 1.128 141 I HN 0.014 nan 8.210 nan 0.000 0.438 142 H N 2.621 121.384 119.070 -0.511 0.000 2.628 142 H HA 0.439 4.994 4.556 -0.001 0.000 0.250 142 H C -0.212 174.774 175.328 -0.570 0.000 1.442 142 H CA -0.221 55.324 56.048 -0.839 0.000 1.282 142 H CB 0.413 29.462 29.762 -1.188 0.000 1.487 142 H HN 0.103 nan 8.280 nan 0.000 0.544 143 K N 2.110 122.389 120.400 -0.202 0.000 2.123 143 K HA 0.353 4.672 4.320 -0.001 0.000 0.248 143 K C -2.372 174.326 176.600 0.164 0.000 0.969 143 K CA -1.887 54.393 56.287 -0.011 0.000 0.882 143 K CB 0.868 33.361 32.500 -0.012 0.000 1.080 143 K HN 0.183 nan 8.250 nan 0.000 0.441 144 P HA -0.119 nan 4.420 nan 0.000 0.263 144 P C 0.141 177.566 177.300 0.209 0.000 1.162 144 P CA 1.176 64.410 63.100 0.224 0.000 0.758 144 P CB 0.246 32.021 31.700 0.124 0.000 0.773 145 G N 2.019 110.933 108.800 0.190 0.000 2.171 145 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.238 145 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.238 145 G C 0.390 175.387 174.900 0.161 0.000 1.039 145 G CA 0.404 45.578 45.100 0.122 0.000 0.759 145 G HN 0.687 nan 8.290 nan 0.000 0.501 146 Y N -2.039 118.287 120.300 0.042 0.000 2.522 146 Y HA 0.564 5.113 4.550 -0.001 0.000 0.277 146 Y C 2.187 178.079 175.900 -0.014 0.000 1.104 146 Y CA 0.462 58.581 58.100 0.032 0.000 1.260 146 Y CB -0.093 38.397 38.460 0.050 0.000 1.151 146 Y HN 0.136 nan 8.280 nan 0.000 0.539 147 L N 1.266 122.042 121.223 -0.745 0.000 2.622 147 L HA 0.100 4.439 4.340 -0.001 0.000 0.233 147 L C 2.673 179.439 176.870 -0.173 0.000 1.156 147 L CA 0.498 55.017 54.840 -0.534 0.000 0.866 147 L CB -0.751 40.944 42.059 -0.606 0.000 0.980 147 L HN 0.457 nan 8.230 nan 0.000 0.448 148 A N 1.527 124.294 122.820 -0.090 0.000 1.865 148 A HA -0.327 3.992 4.320 -0.001 0.000 0.244 148 A C 1.576 179.166 177.584 0.011 0.000 1.984 148 A CA 2.714 54.749 52.037 -0.005 0.000 0.785 148 A CB -0.742 18.280 19.000 0.037 0.000 0.849 148 A HN 0.579 nan 8.150 nan 0.000 0.501 149 N N 0.661 119.380 118.700 0.032 0.000 2.376 149 N HA 0.220 4.959 4.740 -0.001 0.000 0.249 149 N C -1.312 174.224 175.510 0.042 0.000 1.140 149 N CA 0.029 53.103 53.050 0.041 0.000 0.870 149 N CB 0.299 38.818 38.487 0.054 0.000 1.124 149 N HN 0.414 nan 8.380 nan 0.000 0.505 150 D N 0.451 120.868 120.400 0.029 0.000 2.256 150 D HA 0.193 4.832 4.640 -0.001 0.000 0.240 150 D C 0.384 176.687 176.300 0.004 0.000 1.062 150 D CA -0.344 53.674 54.000 0.031 0.000 0.832 150 D CB 1.596 42.425 40.800 0.047 0.000 1.135 150 D HN -0.152 nan 8.370 nan 0.000 0.484 151 R N 2.859 123.357 120.500 -0.002 0.000 2.413 151 R HA 0.110 4.450 4.340 -0.001 0.000 0.333 151 R C 0.697 176.977 176.300 -0.034 0.000 1.074 151 R CA 0.198 56.285 56.100 -0.023 0.000 0.982 151 R CB 0.455 30.739 30.300 -0.028 0.000 0.981 151 R HN 0.469 nan 8.270 nan 0.000 0.452 152 L N 3.141 124.333 121.223 -0.051 0.000 2.609 152 L HA 0.241 4.580 4.340 -0.001 0.000 0.230 152 L C 0.288 177.098 176.870 -0.100 0.000 1.064 152 L CA 0.448 55.254 54.840 -0.057 0.000 0.873 152 L CB 0.396 42.424 42.059 -0.052 0.000 1.139 152 L HN 0.377 nan 8.230 nan 0.000 0.490 153 L N -0.828 120.303 121.223 -0.153 0.000 2.350 153 L HA 0.494 4.833 4.340 -0.001 0.000 0.260 153 L C -2.495 174.268 176.870 -0.178 0.000 1.015 153 L CA -1.917 52.788 54.840 -0.225 0.000 0.821 153 L CB 1.868 43.666 42.059 -0.435 0.000 1.370 153 L HN -0.281 nan 8.230 nan 0.000 0.416 154 P HA 0.144 nan 4.420 nan 0.000 0.271 154 P C -0.272 176.955 177.300 -0.122 0.000 1.216 154 P CA -0.295 62.726 63.100 -0.132 0.000 0.776 154 P CB 0.666 32.286 31.700 -0.132 0.000 0.881 155 Q N 1.857 121.607 119.800 -0.084 0.000 2.096 155 Q HA -0.268 4.071 4.340 -0.001 0.000 0.208 155 Q C 2.047 178.008 176.000 -0.065 0.000 0.993 155 Q CA 1.477 57.242 55.803 -0.062 0.000 0.862 155 Q CB -0.396 28.314 28.738 -0.046 0.000 0.915 155 Q HN 0.379 nan 8.270 nan 0.000 0.416 156 R N 0.694 121.157 120.500 -0.062 0.000 2.261 156 R HA -0.145 4.194 4.340 -0.001 0.000 0.236 156 R C 1.487 177.760 176.300 -0.046 0.000 1.141 156 R CA 1.150 57.223 56.100 -0.045 0.000 1.001 156 R CB 0.013 30.307 30.300 -0.011 0.000 0.866 156 R HN 0.241 nan 8.270 nan 0.000 0.468 157 V N 0.216 120.081 119.914 -0.082 0.000 2.949 157 V HA -0.054 4.065 4.120 -0.001 0.000 0.245 157 V C 2.229 178.309 176.094 -0.024 0.000 1.086 157 V CA 0.592 62.839 62.300 -0.087 0.000 1.097 157 V CB -0.018 31.661 31.823 -0.239 0.000 0.762 157 V HN 0.193 nan 8.190 nan 0.000 0.470 158 L N -0.348 120.842 121.223 -0.055 0.000 2.179 158 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 158 L C 2.300 179.176 176.870 0.009 0.000 1.096 158 L CA 1.026 55.905 54.840 0.064 0.000 0.779 158 L CB -0.281 41.798 42.059 0.033 0.000 0.922 158 L HN 0.291 nan 8.230 nan 0.000 0.443 159 E N -0.154 119.984 120.200 -0.104 0.000 2.482 159 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 159 E C 1.192 177.551 176.600 -0.402 0.000 1.047 159 E CA 0.334 56.568 56.400 -0.277 0.000 0.869 159 E CB 0.070 29.686 29.700 -0.139 0.000 0.836 159 E HN 0.249 nan 8.360 nan 0.000 0.520 160 Q N 1.283 120.971 119.800 -0.187 0.000 2.936 160 Q HA -0.000 4.339 4.340 -0.001 0.000 0.383 160 Q C -0.742 175.295 176.000 0.061 0.000 1.167 160 Q CA -0.323 55.431 55.803 -0.082 0.000 1.038 160 Q CB -0.186 28.570 28.738 0.028 0.000 1.409 160 Q HN 0.487 nan 8.270 nan 0.000 0.448 161 H N 0.088 119.249 119.070 0.151 0.000 3.392 161 H HA 0.088 4.643 4.556 -0.001 0.000 0.253 161 H C 0.243 175.613 175.328 0.070 0.000 1.682 161 H CA -0.220 55.924 56.048 0.159 0.000 1.535 161 H CB 0.406 30.240 29.762 0.119 0.000 1.823 161 H HN 0.075 nan 8.280 nan 0.000 0.576 162 K N 2.392 122.897 120.400 0.175 0.000 2.400 162 K HA 0.224 4.543 4.320 -0.001 0.000 0.194 162 K C 0.008 176.551 176.600 -0.096 0.000 1.033 162 K CA 0.246 56.560 56.287 0.045 0.000 1.021 162 K CB 0.509 33.028 32.500 0.032 0.000 0.808 162 K HN 0.517 nan 8.250 nan 0.000 0.505 163 L N -1.106 119.987 121.223 -0.218 0.000 2.309 163 L HA 0.383 4.722 4.340 -0.001 0.000 0.261 163 L C 0.009 176.703 176.870 -0.295 0.000 1.021 163 L CA -1.240 53.349 54.840 -0.418 0.000 0.823 163 L CB 1.789 43.294 42.059 -0.923 0.000 1.366 163 L HN -0.245 nan 8.230 nan 0.000 0.423 164 T N -0.655 113.754 114.554 -0.241 0.000 2.910 164 T HA 0.123 4.472 4.350 -0.001 0.000 0.293 164 T C 0.932 175.594 174.700 -0.064 0.000 1.015 164 T CA -0.385 61.653 62.100 -0.103 0.000 1.094 164 T CB 0.932 69.759 68.868 -0.069 0.000 0.968 164 T HN 0.775 nan 8.240 nan 0.000 0.521 165 K N 2.780 123.239 120.400 0.097 0.000 2.360 165 K HA -0.048 4.271 4.320 -0.001 0.000 0.201 165 K C 1.307 177.986 176.600 0.132 0.000 1.046 165 K CA 1.291 57.709 56.287 0.218 0.000 0.945 165 K CB 0.128 32.743 32.500 0.192 0.000 0.750 165 K HN 0.550 nan 8.250 nan 0.000 0.464 166 E N 1.164 121.396 120.200 0.053 0.000 2.208 166 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 166 E C 1.858 178.469 176.600 0.018 0.000 0.988 166 E CA 0.939 57.361 56.400 0.035 0.000 0.828 166 E CB 0.041 29.750 29.700 0.015 0.000 0.763 166 E HN 0.569 nan 8.360 nan 0.000 0.478 167 Q N -0.854 118.919 119.800 -0.044 0.000 2.269 167 Q HA -0.048 4.291 4.340 -0.001 0.000 0.201 167 Q C 1.800 177.762 176.000 -0.063 0.000 0.946 167 Q CA 0.433 56.169 55.803 -0.111 0.000 0.877 167 Q CB 0.060 28.650 28.738 -0.248 0.000 0.963 167 Q HN 0.343 nan 8.270 nan 0.000 0.472 168 W N 1.342 122.651 121.300 0.015 0.000 2.380 168 W HA -0.145 4.514 4.660 -0.001 0.000 0.317 168 W C 1.759 178.282 176.519 0.007 0.000 1.196 168 W CA 0.500 57.855 57.345 0.016 0.000 1.307 168 W CB 0.074 29.544 29.460 0.016 0.000 1.157 168 W HN 0.131 nan 8.180 nan 0.000 0.483 169 E N 0.248 120.596 120.200 0.247 0.000 2.455 169 E HA -0.248 4.101 4.350 -0.001 0.000 0.202 169 E C 1.756 178.410 176.600 0.090 0.000 1.045 169 E CA 1.039 57.497 56.400 0.096 0.000 0.872 169 E CB -0.148 29.566 29.700 0.023 0.000 0.792 169 E HN 0.484 nan 8.360 nan 0.000 0.542 170 E N 0.975 121.240 120.200 0.107 0.000 2.127 170 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 170 E C 1.819 178.459 176.600 0.068 0.000 0.964 170 E CA 0.134 56.578 56.400 0.073 0.000 0.832 170 E CB 0.229 29.948 29.700 0.031 0.000 0.790 170 E HN 0.118 nan 8.360 nan 0.000 0.465 171 R N 0.374 120.942 120.500 0.114 0.000 2.200 171 R HA 0.077 4.417 4.340 -0.001 0.000 0.208 171 R C 2.313 178.713 176.300 0.167 0.000 1.033 171 R CA 0.366 56.538 56.100 0.121 0.000 1.000 171 R CB 0.105 30.514 30.300 0.182 0.000 0.906 171 R HN 0.270 nan 8.270 nan 0.000 0.462 172 I N 1.191 121.875 120.570 0.191 0.000 2.202 172 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 172 I C 2.576 178.799 176.117 0.176 0.000 1.091 172 I CA 1.393 62.812 61.300 0.197 0.000 1.368 172 I CB -1.285 36.795 38.000 0.133 0.000 1.058 172 I HN 0.273 nan 8.210 nan 0.000 0.410 173 Q N 1.337 121.208 119.800 0.117 0.000 2.197 173 Q HA -0.241 4.098 4.340 -0.001 0.000 0.207 173 Q C 1.896 177.807 176.000 -0.148 0.000 0.984 173 Q CA 1.590 57.407 55.803 0.024 0.000 0.869 173 Q CB -0.067 28.683 28.738 0.021 0.000 0.906 173 Q HN 0.520 nan 8.270 nan 0.000 0.426 174 N N -0.435 118.201 118.700 -0.107 0.000 2.069 174 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 174 N C 1.319 176.686 175.510 -0.238 0.000 1.031 174 N CA 1.464 54.384 53.050 -0.218 0.000 0.852 174 N CB -0.432 37.912 38.487 -0.239 0.000 1.018 174 N HN 0.423 nan 8.380 nan 0.000 0.423 175 W N 0.730 121.968 121.300 -0.104 0.000 2.453 175 W HA -0.052 4.607 4.660 -0.001 0.000 0.289 175 W C 2.456 178.798 176.519 -0.295 0.000 1.215 175 W CA 0.614 57.852 57.345 -0.178 0.000 1.297 175 W CB -0.501 28.920 29.460 -0.066 0.000 1.113 175 W HN 0.320 nan 8.180 nan 0.000 0.551 176 H N 0.691 119.804 119.070 0.071 0.000 2.267 176 H HA -0.277 4.278 4.556 -0.001 0.000 0.291 176 H C 1.861 177.171 175.328 -0.029 0.000 1.094 176 H CA 2.262 58.364 56.048 0.090 0.000 1.227 176 H CB -0.092 29.703 29.762 0.054 0.000 1.351 176 H HN 0.147 nan 8.280 nan 0.000 0.483 177 E N -0.177 119.996 120.200 -0.044 0.000 2.273 177 E HA -0.172 4.177 4.350 -0.001 0.000 0.198 177 E C 1.692 178.262 176.600 -0.050 0.000 1.002 177 E CA 0.904 57.240 56.400 -0.107 0.000 0.828 177 E CB 0.063 29.596 29.700 -0.279 0.000 0.747 177 E HN 0.637 nan 8.360 nan 0.000 0.491 178 E N 0.040 120.146 120.200 -0.157 0.000 2.489 178 E HA -0.029 4.321 4.350 -0.001 0.000 0.193 178 E C 0.162 176.690 176.600 -0.121 0.000 1.057 178 E CA 0.424 56.734 56.400 -0.150 0.000 0.866 178 E CB 0.081 29.704 29.700 -0.128 0.000 0.916 178 E HN 0.543 nan 8.360 nan 0.000 0.500 179 H N 0.191 119.357 119.070 0.161 0.000 2.539 179 H HA 0.249 4.804 4.556 -0.001 0.000 0.293 179 H C -0.036 175.385 175.328 0.156 0.000 1.156 179 H CA -0.549 55.581 56.048 0.136 0.000 1.012 179 H CB 0.023 29.818 29.762 0.056 0.000 1.600 179 H HN -0.249 nan 8.280 nan 0.000 0.538 180 R N 0.919 121.544 120.500 0.207 0.000 2.421 180 R HA 0.187 4.526 4.340 -0.001 0.000 0.305 180 R C 0.942 177.333 176.300 0.152 0.000 1.039 180 R CA 0.804 57.007 56.100 0.171 0.000 1.003 180 R CB -0.095 30.277 30.300 0.120 0.000 0.959 180 R HN 0.727 nan 8.270 nan 0.000 0.427 181 G N 3.620 112.507 108.800 0.146 0.000 2.182 181 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.248 181 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.248 181 G C -0.084 174.885 174.900 0.114 0.000 1.042 181 G CA 0.258 45.426 45.100 0.114 0.000 0.775 181 G HN 0.566 nan 8.290 nan 0.000 0.501 182 M N 1.250 120.932 119.600 0.137 0.000 2.066 182 M HA 0.570 5.049 4.480 -0.001 0.000 0.340 182 M C 0.583 176.932 176.300 0.082 0.000 1.053 182 M CA -1.027 54.344 55.300 0.119 0.000 0.983 182 M CB 0.321 33.016 32.600 0.159 0.000 1.520 182 M HN 0.041 nan 8.290 nan 0.000 0.428 183 L N 3.485 124.740 121.223 0.052 0.000 2.636 183 L HA 0.256 4.595 4.340 -0.001 0.000 0.163 183 L C 1.621 178.484 176.870 -0.011 0.000 1.052 183 L CA 0.657 55.512 54.840 0.025 0.000 1.170 183 L CB -0.540 41.530 42.059 0.019 0.000 1.864 183 L HN 0.801 nan 8.230 nan 0.000 0.472 184 R N -0.809 119.668 120.500 -0.038 0.000 2.087 184 R HA -0.040 4.299 4.340 -0.001 0.000 0.216 184 R C 1.885 178.110 176.300 -0.124 0.000 1.114 184 R CA 0.478 56.520 56.100 -0.098 0.000 1.002 184 R CB 0.238 30.480 30.300 -0.098 0.000 0.903 184 R HN 0.514 nan 8.270 nan 0.000 0.445 185 E N 1.104 121.261 120.200 -0.072 0.000 2.005 185 E HA -0.206 4.143 4.350 -0.001 0.000 0.198 185 E C 1.561 178.125 176.600 -0.059 0.000 1.010 185 E CA 2.072 58.438 56.400 -0.058 0.000 0.825 185 E CB -0.210 29.478 29.700 -0.019 0.000 0.769 185 E HN 0.301 nan 8.360 nan 0.000 0.456 186 D N -0.051 120.331 120.400 -0.029 0.000 2.157 186 D HA -0.219 4.420 4.640 -0.001 0.000 0.191 186 D C 2.050 178.332 176.300 -0.032 0.000 1.004 186 D CA 1.532 55.524 54.000 -0.013 0.000 0.854 186 D CB -0.319 40.494 40.800 0.022 0.000 0.936 186 D HN 0.072 nan 8.370 nan 0.000 0.446 187 S N 0.343 116.022 115.700 -0.036 0.000 2.338 187 S HA -0.081 4.388 4.470 -0.001 0.000 0.218 187 S C 2.154 176.678 174.600 -0.128 0.000 1.032 187 S CA 0.844 59.033 58.200 -0.019 0.000 0.999 187 S CB -0.135 63.046 63.200 -0.032 0.000 0.905 187 S HN 0.238 nan 8.310 nan 0.000 0.439 188 M N 0.285 119.746 119.600 -0.232 0.000 2.213 188 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 188 M C 2.175 178.462 176.300 -0.022 0.000 1.062 188 M CA 1.037 56.175 55.300 -0.270 0.000 1.105 188 M CB -0.358 31.944 32.600 -0.496 0.000 1.385 188 M HN 0.276 nan 8.290 nan 0.000 0.417 189 M N 0.363 119.923 119.600 -0.067 0.000 2.065 189 M HA -0.175 4.304 4.480 -0.001 0.000 0.259 189 M C 2.048 178.266 176.300 -0.136 0.000 1.069 189 M CA 1.840 57.103 55.300 -0.061 0.000 1.110 189 M CB -1.140 31.427 32.600 -0.054 0.000 1.328 189 M HN 0.127 nan 8.290 nan 0.000 0.405 190 E N -0.951 119.103 120.200 -0.243 0.000 2.130 190 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 190 E C 1.937 178.190 176.600 -0.578 0.000 0.998 190 E CA 1.320 57.442 56.400 -0.463 0.000 0.806 190 E CB -0.844 28.432 29.700 -0.706 0.000 0.738 190 E HN 0.615 nan 8.360 nan 0.000 0.459 191 Y N 1.004 120.949 120.300 -0.590 0.000 2.145 191 Y HA -0.176 4.373 4.550 -0.001 0.000 0.286 191 Y C 2.261 178.047 175.900 -0.191 0.000 1.145 191 Y CA 1.481 59.383 58.100 -0.329 0.000 1.148 191 Y CB -0.235 38.257 38.460 0.053 0.000 0.981 191 Y HN -0.041 nan 8.280 nan 0.000 0.507 192 L N -0.165 121.071 121.223 0.020 0.000 2.109 192 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 192 L C 2.380 179.086 176.870 -0.273 0.000 1.086 192 L CA 1.330 56.125 54.840 -0.074 0.000 0.760 192 L CB -0.444 41.641 42.059 0.044 0.000 0.910 192 L HN 0.154 nan 8.230 nan 0.000 0.437 193 K N 0.025 120.276 120.400 -0.248 0.000 2.063 193 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 193 K C 2.036 178.456 176.600 -0.300 0.000 1.048 193 K CA 1.211 57.348 56.287 -0.250 0.000 0.928 193 K CB -0.087 32.294 32.500 -0.199 0.000 0.713 193 K HN 0.169 nan 8.250 nan 0.000 0.442 194 I N 1.208 121.568 120.570 -0.349 0.000 2.113 194 I HA -0.233 3.937 4.170 -0.001 0.000 0.238 194 I C 2.556 178.426 176.117 -0.412 0.000 1.070 194 I CA 1.458 62.545 61.300 -0.356 0.000 1.332 194 I CB -1.548 36.212 38.000 -0.400 0.000 1.044 194 I HN 0.106 nan 8.210 nan 0.000 0.402 195 A N 1.091 123.600 122.820 -0.519 0.000 2.032 195 A HA -0.251 4.068 4.320 -0.001 0.000 0.221 195 A C 2.210 179.358 177.584 -0.727 0.000 1.165 195 A CA 1.989 53.703 52.037 -0.537 0.000 0.645 195 A CB -0.910 17.791 19.000 -0.499 0.000 0.807 195 A HN 0.748 nan 8.150 nan 0.000 0.453 196 Q N -1.397 117.875 119.800 -0.881 0.000 2.451 196 Q HA -0.038 4.301 4.340 -0.001 0.000 0.206 196 Q C 0.009 175.716 176.000 -0.489 0.000 0.947 196 Q CA 1.108 56.147 55.803 -1.273 0.000 0.937 196 Q CB -0.062 28.145 28.738 -0.885 0.000 1.025 196 Q HN 0.392 nan 8.270 nan 0.000 0.511 197 D N 0.759 120.961 120.400 -0.329 0.000 2.342 197 D HA 0.201 4.840 4.640 -0.001 0.000 0.221 197 D C -0.297 175.930 176.300 -0.122 0.000 1.101 197 D CA 0.048 53.948 54.000 -0.166 0.000 0.837 197 D CB 0.303 41.014 40.800 -0.149 0.000 0.938 197 D HN 0.275 nan 8.370 nan 0.000 0.508 198 L N 0.853 121.996 121.223 -0.133 0.000 2.331 198 L HA 0.171 4.510 4.340 -0.001 0.000 0.278 198 L C 1.588 178.461 176.870 0.005 0.000 1.106 198 L CA -0.367 54.426 54.840 -0.078 0.000 0.824 198 L CB 1.183 43.175 42.059 -0.112 0.000 1.142 198 L HN -0.207 nan 8.230 nan 0.000 0.443 199 E N 2.144 122.353 120.200 0.015 0.000 2.233 199 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 199 E C 1.367 177.986 176.600 0.033 0.000 1.004 199 E CA 1.710 58.131 56.400 0.035 0.000 0.819 199 E CB -0.008 29.719 29.700 0.045 0.000 0.738 199 E HN 0.592 nan 8.360 nan 0.000 0.478 200 M N -0.401 119.214 119.600 0.025 0.000 2.383 200 M HA 0.090 4.569 4.480 -0.001 0.000 0.247 200 M C -0.095 176.189 176.300 -0.027 0.000 1.117 200 M CA -0.331 54.978 55.300 0.015 0.000 0.995 200 M CB 0.504 33.089 32.600 -0.025 0.000 1.480 200 M HN 0.053 nan 8.290 nan 0.000 0.485 201 Y N 1.301 121.510 120.300 -0.152 0.000 2.497 201 Y HA 0.318 4.867 4.550 -0.001 0.000 0.334 201 Y C 1.283 176.970 175.900 -0.355 0.000 1.199 201 Y CA 0.721 58.678 58.100 -0.237 0.000 1.425 201 Y CB 0.539 38.886 38.460 -0.189 0.000 1.291 201 Y HN 0.442 nan 8.280 nan 0.000 0.562 202 G N 4.009 111.941 108.800 -1.446 0.000 2.422 202 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.301 202 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.301 202 G C -0.647 173.806 174.900 -0.746 0.000 0.981 202 G CA 0.605 44.724 45.100 -1.634 0.000 0.994 202 G HN 1.177 nan 8.290 nan 0.000 0.514 203 V N -0.732 118.856 119.914 -0.545 0.000 2.656 203 V HA 0.747 4.866 4.120 -0.001 0.000 0.307 203 V C -0.598 175.249 176.094 -0.411 0.000 1.051 203 V CA -1.435 60.616 62.300 -0.415 0.000 0.893 203 V CB 1.852 33.416 31.823 -0.431 0.000 0.999 203 V HN 0.289 nan 8.190 nan 0.000 0.426 204 N N 5.334 123.824 118.700 -0.349 0.000 2.419 204 N HA 0.564 5.303 4.740 -0.001 0.000 0.277 204 N C -1.473 173.741 175.510 -0.493 0.000 1.006 204 N CA -0.178 52.676 53.050 -0.327 0.000 0.923 204 N CB 1.113 39.505 38.487 -0.157 0.000 1.140 204 N HN 0.670 nan 8.380 nan 0.000 0.488 205 Y N 1.137 121.155 120.300 -0.469 0.000 2.387 205 Y HA 0.579 5.129 4.550 -0.001 0.000 0.330 205 Y C -0.454 175.137 175.900 -0.515 0.000 1.133 205 Y CA -0.465 57.429 58.100 -0.343 0.000 1.152 205 Y CB 0.968 39.117 38.460 -0.519 0.000 1.215 205 Y HN 0.367 nan 8.280 nan 0.000 0.466 206 F N 0.233 120.443 119.950 0.433 0.000 2.569 206 F HA 0.286 4.812 4.527 -0.001 0.000 0.312 206 F C -0.246 175.783 175.800 0.382 0.000 1.109 206 F CA -1.189 57.018 58.000 0.345 0.000 0.919 206 F CB 1.738 40.801 39.000 0.105 0.000 1.211 206 F HN 0.375 nan 8.300 nan 0.000 0.446 207 E N 3.895 124.303 120.200 0.346 0.000 2.180 207 E HA 0.495 4.845 4.350 -0.001 0.000 0.283 207 E C -1.174 175.390 176.600 -0.059 0.000 1.061 207 E CA -0.337 55.938 56.400 -0.208 0.000 0.861 207 E CB 0.677 30.196 29.700 -0.302 0.000 1.056 207 E HN 0.528 nan 8.360 nan 0.000 0.407 208 I N 0.901 121.400 120.570 -0.119 0.000 2.686 208 I HA 0.454 4.623 4.170 -0.001 0.000 0.295 208 I C -0.973 175.148 176.117 0.007 0.000 1.114 208 I CA -0.961 60.333 61.300 -0.010 0.000 1.038 208 I CB 1.909 39.836 38.000 -0.123 0.000 1.238 208 I HN 0.086 nan 8.210 nan 0.000 0.420 209 K N 3.808 124.277 120.400 0.115 0.000 2.130 209 K HA 0.386 4.705 4.320 -0.001 0.000 0.268 209 K C -0.177 176.574 176.600 0.251 0.000 0.983 209 K CA -0.768 55.583 56.287 0.106 0.000 0.893 209 K CB 0.909 33.438 32.500 0.048 0.000 1.066 209 K HN 0.821 nan 8.250 nan 0.000 0.450 210 N N 1.665 120.475 118.700 0.184 0.000 2.431 210 N HA 0.025 4.764 4.740 -0.001 0.000 0.289 210 N C 0.774 176.373 175.510 0.147 0.000 1.277 210 N CA -0.160 53.025 53.050 0.224 0.000 0.972 210 N CB 0.465 39.030 38.487 0.130 0.000 1.143 210 N HN 0.458 nan 8.380 nan 0.000 0.578 211 K N 0.114 120.579 120.400 0.108 0.000 2.015 211 K HA -0.233 4.086 4.320 -0.001 0.000 0.216 211 K C 1.851 178.421 176.600 -0.050 0.000 1.052 211 K CA 1.920 58.238 56.287 0.052 0.000 0.937 211 K CB -0.191 32.321 32.500 0.020 0.000 0.719 211 K HN 0.584 nan 8.250 nan 0.000 0.446 212 K N -1.517 118.863 120.400 -0.034 0.000 2.063 212 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 212 K C 1.230 177.790 176.600 -0.067 0.000 1.048 212 K CA 1.931 58.191 56.287 -0.045 0.000 0.928 212 K CB 0.027 32.511 32.500 -0.027 0.000 0.713 212 K HN 0.518 nan 8.250 nan 0.000 0.442 213 G N -0.343 108.420 108.800 -0.062 0.000 2.901 213 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.194 213 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.194 213 G C -0.005 174.860 174.900 -0.058 0.000 1.020 213 G CA 0.093 45.148 45.100 -0.075 0.000 0.787 213 G HN 0.393 nan 8.290 nan 0.000 0.477 214 T N 1.646 116.175 114.554 -0.040 0.000 2.819 214 T HA 0.324 4.673 4.350 -0.001 0.000 0.282 214 T C 0.184 174.852 174.700 -0.054 0.000 1.013 214 T CA 0.525 62.601 62.100 -0.041 0.000 1.159 214 T CB 1.006 69.870 68.868 -0.007 0.000 1.007 214 T HN 0.476 nan 8.240 nan 0.000 0.514 215 E N 2.479 122.598 120.200 -0.133 0.000 2.344 215 E HA 0.442 4.791 4.350 -0.001 0.000 0.270 215 E C -0.027 176.497 176.600 -0.127 0.000 1.021 215 E CA -0.217 56.041 56.400 -0.235 0.000 0.887 215 E CB 0.580 29.944 29.700 -0.561 0.000 0.997 215 E HN 0.543 nan 8.360 nan 0.000 0.429 216 L N 1.566 122.720 121.223 -0.115 0.000 2.389 216 L HA 0.556 4.896 4.340 -0.001 0.000 0.249 216 L C -1.163 175.610 176.870 -0.161 0.000 1.083 216 L CA -1.097 53.730 54.840 -0.022 0.000 0.876 216 L CB 1.392 43.504 42.059 0.089 0.000 1.489 216 L HN 0.525 nan 8.230 nan 0.000 0.412 217 W N 1.496 122.915 121.300 0.198 0.000 2.656 217 W HA 0.565 5.224 4.660 -0.002 0.000 0.327 217 W C -0.788 175.823 176.519 0.153 0.000 1.041 217 W CA -0.448 57.027 57.345 0.217 0.000 1.229 217 W CB 1.714 31.360 29.460 0.309 0.000 1.397 217 W HN 0.035 nan 8.180 nan 0.000 0.479 218 L N 4.331 125.727 121.223 0.288 0.000 2.262 218 L HA 0.656 4.995 4.340 -0.001 0.000 0.288 218 L C 0.052 177.020 176.870 0.164 0.000 1.035 218 L CA 0.011 54.867 54.840 0.028 0.000 0.820 218 L CB 0.205 42.034 42.059 -0.383 0.000 1.204 218 L HN 0.606 nan 8.230 nan 0.000 0.424 219 G N 4.840 113.673 108.800 0.055 0.000 2.325 219 G HA2 0.478 4.437 3.960 -0.001 0.000 0.298 219 G HA3 0.478 4.437 3.960 -0.001 0.000 0.298 219 G C -0.734 174.099 174.900 -0.112 0.000 1.134 219 G CA -0.304 44.733 45.100 -0.104 0.000 0.876 219 G HN 0.460 nan 8.290 nan 0.000 0.452 220 V N 4.037 123.913 119.914 -0.063 0.000 2.293 220 V HA 0.258 4.377 4.120 -0.001 0.000 0.275 220 V C -0.297 175.776 176.094 -0.035 0.000 1.021 220 V CA -0.780 61.522 62.300 0.004 0.000 0.815 220 V CB 0.426 32.363 31.823 0.190 0.000 1.025 220 V HN 0.941 nan 8.190 nan 0.000 0.448 221 D N 4.183 124.525 120.400 -0.096 0.000 2.567 221 D HA 0.597 5.237 4.640 -0.001 0.000 0.275 221 D C 1.179 177.538 176.300 0.098 0.000 1.195 221 D CA -0.149 53.814 54.000 -0.061 0.000 1.087 221 D CB 1.249 41.970 40.800 -0.132 0.000 1.165 221 D HN 0.325 nan 8.370 nan 0.000 0.609 222 A N -1.077 121.828 122.820 0.143 0.000 2.206 222 A HA 0.116 4.435 4.320 -0.001 0.000 0.211 222 A C 1.301 179.102 177.584 0.361 0.000 1.158 222 A CA 0.527 52.764 52.037 0.333 0.000 0.761 222 A CB -0.577 18.605 19.000 0.303 0.000 0.801 222 A HN 0.365 nan 8.150 nan 0.000 0.473 223 L N -1.965 119.255 121.223 -0.007 0.000 2.906 223 L HA 0.476 4.816 4.340 -0.001 0.000 0.255 223 L C 1.019 177.180 176.870 -1.182 0.000 1.166 223 L CA 1.001 55.651 54.840 -0.317 0.000 0.977 223 L CB 0.385 42.345 42.059 -0.166 0.000 1.313 223 L HN 0.503 nan 8.230 nan 0.000 0.549 224 G N -1.132 106.698 108.800 -1.616 0.000 2.260 224 G HA2 0.125 4.084 3.960 -0.001 0.000 0.250 224 G HA3 0.125 4.084 3.960 -0.001 0.000 0.250 224 G C -1.864 172.446 174.900 -0.983 0.000 1.340 224 G CA -0.954 42.864 45.100 -2.137 0.000 1.056 224 G HN -0.149 nan 8.290 nan 0.000 0.471 225 L N 1.288 122.164 121.223 -0.578 0.000 2.330 225 L HA 0.742 5.081 4.340 -0.001 0.000 0.271 225 L C 0.019 176.750 176.870 -0.232 0.000 1.013 225 L CA -0.849 53.844 54.840 -0.245 0.000 0.816 225 L CB 1.946 43.987 42.059 -0.030 0.000 1.287 225 L HN 0.639 nan 8.230 nan 0.000 0.435 226 N N 1.404 119.926 118.700 -0.296 0.000 2.264 226 N HA 0.483 5.223 4.740 -0.001 0.000 0.288 226 N C -1.560 173.600 175.510 -0.584 0.000 1.094 226 N CA -0.398 52.340 53.050 -0.520 0.000 0.817 226 N CB 2.867 40.975 38.487 -0.631 0.000 1.604 226 N HN 0.297 nan 8.380 nan 0.000 0.473 227 I N 2.348 122.526 120.570 -0.654 0.000 2.339 227 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 227 I C -1.010 174.853 176.117 -0.424 0.000 0.994 227 I CA -0.289 60.741 61.300 -0.450 0.000 1.191 227 I CB 0.398 38.161 38.000 -0.395 0.000 1.343 227 I HN 0.374 nan 8.210 nan 0.000 0.458 228 Y N 4.176 124.509 120.300 0.055 0.000 2.446 228 Y HA 0.452 5.001 4.550 -0.001 0.000 0.338 228 Y C 0.362 176.360 175.900 0.163 0.000 1.055 228 Y CA -0.850 57.324 58.100 0.123 0.000 1.101 228 Y CB 1.137 39.734 38.460 0.228 0.000 1.221 228 Y HN 0.436 nan 8.280 nan 0.000 0.460 229 E N 0.855 121.233 120.200 0.297 0.000 2.344 229 E HA -0.039 4.310 4.350 -0.001 0.000 0.270 229 E C 0.542 177.322 176.600 0.300 0.000 1.021 229 E CA 0.121 56.659 56.400 0.230 0.000 0.887 229 E CB 0.391 30.183 29.700 0.153 0.000 0.997 229 E HN 0.704 nan 8.360 nan 0.000 0.429 230 H N 3.662 122.820 119.070 0.147 0.000 2.496 230 H HA -0.183 4.372 4.556 -0.001 0.000 0.296 230 H C 1.186 176.667 175.328 0.255 0.000 1.107 230 H CA 2.454 58.577 56.048 0.125 0.000 1.263 230 H CB 0.359 30.061 29.762 -0.099 0.000 1.369 230 H HN 0.615 nan 8.280 nan 0.000 0.541 231 D N -1.977 118.525 120.400 0.170 0.000 2.367 231 D HA -0.054 4.586 4.640 -0.001 0.000 0.207 231 D C -0.141 176.161 176.300 0.004 0.000 1.034 231 D CA 0.233 54.276 54.000 0.073 0.000 0.861 231 D CB 0.290 41.136 40.800 0.078 0.000 0.943 231 D HN 0.275 nan 8.370 nan 0.000 0.515 232 D N 0.569 120.991 120.400 0.037 0.000 2.375 232 D HA 0.168 4.807 4.640 -0.001 0.000 0.259 232 D C 0.367 176.642 176.300 -0.043 0.000 1.235 232 D CA -0.487 53.501 54.000 -0.021 0.000 0.924 232 D CB 1.336 42.151 40.800 0.024 0.000 1.143 232 D HN -0.183 nan 8.370 nan 0.000 0.529 233 K N 1.781 122.015 120.400 -0.278 0.000 2.459 233 K HA 0.038 4.358 4.320 -0.001 0.000 0.193 233 K C 1.191 177.475 176.600 -0.528 0.000 1.030 233 K CA 0.301 56.223 56.287 -0.608 0.000 1.026 233 K CB 0.693 32.621 32.500 -0.953 0.000 0.809 233 K HN 0.278 nan 8.250 nan 0.000 0.504 234 L N 0.375 121.466 121.223 -0.221 0.000 2.168 234 L HA 0.003 4.342 4.340 -0.001 0.000 0.203 234 L C 0.811 177.732 176.870 0.086 0.000 1.078 234 L CA 1.386 56.181 54.840 -0.074 0.000 0.780 234 L CB -0.123 41.898 42.059 -0.063 0.000 0.939 234 L HN -0.118 nan 8.230 nan 0.000 0.451 235 T N 1.688 116.317 114.554 0.125 0.000 2.749 235 T HA 0.393 4.742 4.350 -0.001 0.000 0.287 235 T C -2.476 172.396 174.700 0.287 0.000 0.970 235 T CA -1.267 60.930 62.100 0.161 0.000 0.980 235 T CB 1.563 70.473 68.868 0.071 0.000 0.924 235 T HN -0.155 nan 8.240 nan 0.000 0.456 236 P HA 0.283 nan 4.420 nan 0.000 0.275 236 P C 0.649 177.866 177.300 -0.138 0.000 1.227 236 P CA -0.557 62.419 63.100 -0.207 0.000 0.781 236 P CB 1.162 32.610 31.700 -0.419 0.000 0.906 237 K N 2.421 122.724 120.400 -0.162 0.000 2.044 237 K HA 0.115 4.434 4.320 -0.001 0.000 0.204 237 K C 0.289 176.779 176.600 -0.182 0.000 1.045 237 K CA 0.878 57.103 56.287 -0.103 0.000 0.951 237 K CB 0.088 32.570 32.500 -0.029 0.000 0.738 237 K HN 0.392 nan 8.250 nan 0.000 0.443 238 I N 0.818 121.199 120.570 -0.315 0.000 2.465 238 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 238 I C -0.050 175.642 176.117 -0.710 0.000 1.014 238 I CA -1.108 59.907 61.300 -0.475 0.000 1.093 238 I CB 2.056 39.742 38.000 -0.524 0.000 1.267 238 I HN 0.077 nan 8.210 nan 0.000 0.431 239 G N 4.522 112.933 108.800 -0.649 0.000 2.389 239 G HA2 0.690 4.649 3.960 -0.001 0.000 0.328 239 G HA3 0.690 4.649 3.960 -0.001 0.000 0.328 239 G C -1.138 173.343 174.900 -0.698 0.000 1.133 239 G CA -0.141 44.603 45.100 -0.593 0.000 0.891 239 G HN 0.358 nan 8.290 nan 0.000 0.485 240 F N 1.345 121.143 119.950 -0.253 0.000 2.769 240 F HA 0.341 4.867 4.527 -0.001 0.000 0.358 240 F C -2.237 173.379 175.800 -0.306 0.000 1.285 240 F CA -2.521 55.341 58.000 -0.231 0.000 1.199 240 F CB 1.626 40.486 39.000 -0.232 0.000 1.558 240 F HN 0.163 nan 8.300 nan 0.000 0.583 241 P HA -0.060 nan 4.420 nan 0.000 0.266 241 P C 0.915 178.143 177.300 -0.120 0.000 1.193 241 P CA 0.326 63.312 63.100 -0.191 0.000 0.770 241 P CB 0.703 32.363 31.700 -0.068 0.000 0.836 242 W N 1.300 122.512 121.300 -0.146 0.000 2.317 242 W HA -0.197 4.462 4.660 -0.001 0.000 0.318 242 W C 1.867 178.362 176.519 -0.040 0.000 1.227 242 W CA 1.254 58.506 57.345 -0.154 0.000 1.269 242 W CB -1.137 28.151 29.460 -0.288 0.000 1.155 242 W HN 0.313 nan 8.180 nan 0.000 0.484 243 S N 0.256 116.115 115.700 0.265 0.000 3.237 243 S HA -0.018 4.452 4.470 -0.001 0.000 0.255 243 S C 0.629 175.309 174.600 0.134 0.000 1.127 243 S CA 0.990 59.321 58.200 0.218 0.000 1.254 243 S CB -0.390 62.950 63.200 0.232 0.000 1.022 243 S HN 0.508 nan 8.310 nan 0.000 0.477 244 E N -0.681 119.587 120.200 0.114 0.000 2.439 244 E HA 0.247 4.596 4.350 -0.001 0.000 0.185 244 E C -0.548 176.084 176.600 0.054 0.000 0.959 244 E CA -0.140 56.311 56.400 0.086 0.000 1.481 244 E CB 0.479 30.238 29.700 0.099 0.000 2.277 244 E HN 0.582 nan 8.360 nan 0.000 0.950 245 I N 1.768 122.364 120.570 0.043 0.000 2.428 245 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 245 I C 1.421 177.531 176.117 -0.011 0.000 1.019 245 I CA -0.425 60.862 61.300 -0.021 0.000 1.351 245 I CB 1.069 39.064 38.000 -0.008 0.000 1.412 245 I HN -0.030 nan 8.210 nan 0.000 0.513 246 R N 4.150 124.628 120.500 -0.037 0.000 2.055 246 R HA 0.069 4.408 4.340 -0.001 0.000 0.226 246 R C -0.038 176.232 176.300 -0.050 0.000 1.135 246 R CA 1.290 57.370 56.100 -0.033 0.000 0.959 246 R CB -0.267 30.009 30.300 -0.039 0.000 0.854 246 R HN 0.929 nan 8.270 nan 0.000 0.431 247 N N -0.444 118.215 118.700 -0.068 0.000 3.127 247 N HA 0.095 4.834 4.740 -0.001 0.000 0.239 247 N C -0.733 174.721 175.510 -0.093 0.000 1.407 247 N CA -0.711 52.291 53.050 -0.080 0.000 0.891 247 N CB 1.108 39.539 38.487 -0.093 0.000 1.447 247 N HN 0.012 nan 8.380 nan 0.000 0.507 248 I N -1.809 118.706 120.570 -0.091 0.000 2.646 248 I HA 0.862 5.031 4.170 -0.001 0.000 0.299 248 I C -0.774 175.147 176.117 -0.327 0.000 1.036 248 I CA -0.510 60.704 61.300 -0.142 0.000 1.074 248 I CB 1.424 39.494 38.000 0.116 0.000 1.258 248 I HN 0.795 nan 8.210 nan 0.000 0.430 249 S N 4.758 120.076 115.700 -0.637 0.000 2.547 249 S HA 0.801 5.271 4.470 -0.001 0.000 0.270 249 S C -1.094 172.955 174.600 -0.919 0.000 1.150 249 S CA -0.729 57.066 58.200 -0.675 0.000 0.850 249 S CB 1.696 64.623 63.200 -0.455 0.000 1.118 249 S HN 0.917 nan 8.310 nan 0.000 0.461 250 F N 0.205 119.762 119.950 -0.654 0.000 2.539 250 F HA 0.686 5.212 4.527 -0.001 0.000 0.318 250 F C -0.592 175.060 175.800 -0.246 0.000 1.135 250 F CA -1.054 56.656 58.000 -0.484 0.000 0.915 250 F CB 0.748 39.602 39.000 -0.244 0.000 1.176 250 F HN 0.748 nan 8.300 nan 0.000 0.440 251 N N 2.958 121.616 118.700 -0.070 0.000 2.530 251 N HA 0.130 4.869 4.740 -0.001 0.000 0.277 251 N C 0.736 176.349 175.510 0.173 0.000 1.168 251 N CA 0.440 53.490 53.050 -0.001 0.000 0.979 251 N CB 0.890 39.342 38.487 -0.058 0.000 1.141 251 N HN 0.981 nan 8.380 nan 0.000 0.459 252 D N 1.594 122.112 120.400 0.196 0.000 3.266 252 D HA -0.373 4.267 4.640 -0.001 0.000 0.514 252 D C 0.408 176.795 176.300 0.144 0.000 1.004 252 D CA 2.510 56.612 54.000 0.170 0.000 1.516 252 D CB -0.051 40.811 40.800 0.104 0.000 0.400 252 D HN 0.645 nan 8.370 nan 0.000 0.597 253 K N -1.227 119.244 120.400 0.119 0.000 2.521 253 K HA 0.181 4.500 4.320 -0.001 0.000 0.213 253 K C -0.207 176.412 176.600 0.031 0.000 1.223 253 K CA -0.248 56.109 56.287 0.117 0.000 1.013 253 K CB 0.831 33.438 32.500 0.178 0.000 1.017 253 K HN 0.038 nan 8.250 nan 0.000 0.591 254 K N 1.512 121.855 120.400 -0.095 0.000 2.263 254 K HA 0.171 4.490 4.320 -0.001 0.000 0.282 254 K C -1.398 175.024 176.600 -0.297 0.000 1.089 254 K CA -0.329 55.691 56.287 -0.445 0.000 0.907 254 K CB 0.278 32.538 32.500 -0.401 0.000 1.148 254 K HN -0.143 nan 8.250 nan 0.000 0.470 255 F N 4.631 124.218 119.950 -0.605 0.000 2.415 255 F HA 0.329 4.855 4.527 -0.001 0.000 0.348 255 F C -0.583 174.829 175.800 -0.647 0.000 1.119 255 F CA -0.483 57.126 58.000 -0.651 0.000 1.069 255 F CB 1.326 39.626 39.000 -1.167 0.000 1.124 255 F HN 0.175 nan 8.300 nan 0.000 0.472 256 V N 6.885 126.519 119.914 -0.467 0.000 2.815 256 V HA 0.536 4.655 4.120 -0.001 0.000 0.314 256 V C -0.718 175.278 176.094 -0.162 0.000 1.064 256 V CA -0.743 61.415 62.300 -0.237 0.000 0.952 256 V CB 2.076 33.770 31.823 -0.215 0.000 1.020 256 V HN 0.520 nan 8.190 nan 0.000 0.439 257 I N 5.224 125.768 120.570 -0.044 0.000 2.750 257 I HA 0.330 4.499 4.170 -0.001 0.000 0.279 257 I C 0.127 176.159 176.117 -0.141 0.000 1.206 257 I CA -0.447 60.788 61.300 -0.107 0.000 1.101 257 I CB 0.803 38.662 38.000 -0.235 0.000 1.431 257 I HN 0.633 nan 8.210 nan 0.000 0.551 258 K N 6.301 126.632 120.400 -0.116 0.000 2.447 258 K HA 0.218 4.538 4.320 -0.001 0.000 0.281 258 K C -2.465 174.080 176.600 -0.093 0.000 1.031 258 K CA -0.763 55.473 56.287 -0.086 0.000 1.019 258 K CB 0.817 33.270 32.500 -0.079 0.000 0.918 258 K HN 0.159 nan 8.250 nan 0.000 0.476 259 P HA 0.165 nan 4.420 nan 0.000 0.287 259 P C 0.630 177.924 177.300 -0.009 0.000 1.279 259 P CA -0.513 62.562 63.100 -0.040 0.000 0.867 259 P CB 0.854 32.554 31.700 0.000 0.000 1.127 260 I N -0.724 119.849 120.570 0.006 0.000 2.118 260 I HA -0.192 3.977 4.170 -0.001 0.000 0.241 260 I C 1.213 177.342 176.117 0.019 0.000 1.070 260 I CA 1.568 62.877 61.300 0.015 0.000 1.327 260 I CB -0.359 37.660 38.000 0.031 0.000 1.034 260 I HN 0.437 nan 8.210 nan 0.000 0.405 261 D N 1.379 121.797 120.400 0.030 0.000 2.487 261 D HA -0.083 4.556 4.640 -0.001 0.000 0.243 261 D C 0.783 177.099 176.300 0.026 0.000 1.154 261 D CA 0.438 54.458 54.000 0.033 0.000 0.876 261 D CB 1.216 42.044 40.800 0.046 0.000 1.161 261 D HN 0.050 nan 8.370 nan 0.000 0.478 262 K N 2.659 123.072 120.400 0.020 0.000 2.305 262 K HA -0.034 4.285 4.320 -0.001 0.000 0.199 262 K C 1.835 178.446 176.600 0.019 0.000 1.047 262 K CA 0.759 57.055 56.287 0.015 0.000 0.976 262 K CB 0.321 32.827 32.500 0.010 0.000 0.765 262 K HN 0.366 nan 8.250 nan 0.000 0.474 263 K N 0.441 120.855 120.400 0.025 0.000 2.057 263 K HA 0.042 4.361 4.320 -0.001 0.000 0.206 263 K C 0.686 177.307 176.600 0.036 0.000 1.050 263 K CA 0.848 57.151 56.287 0.027 0.000 0.935 263 K CB -0.099 32.417 32.500 0.027 0.000 0.715 263 K HN 0.041 nan 8.250 nan 0.000 0.439 264 A N 3.403 126.251 122.820 0.047 0.000 2.440 264 A HA 0.197 4.516 4.320 -0.001 0.000 0.251 264 A C -2.092 175.530 177.584 0.062 0.000 1.089 264 A CA -1.237 50.840 52.037 0.068 0.000 0.779 264 A CB -0.165 18.890 19.000 0.092 0.000 1.022 264 A HN 0.059 nan 8.150 nan 0.000 0.492 265 P HA 0.334 nan 4.420 nan 0.000 0.279 265 P C -1.010 176.335 177.300 0.074 0.000 1.276 265 P CA -0.565 62.569 63.100 0.055 0.000 0.801 265 P CB 0.519 32.247 31.700 0.047 0.000 1.127 266 D N -0.249 120.177 120.400 0.044 0.000 2.414 266 D HA 0.167 4.806 4.640 -0.001 0.000 0.242 266 D C -0.621 175.746 176.300 0.111 0.000 1.129 266 D CA 0.406 54.434 54.000 0.047 0.000 0.885 266 D CB -0.191 40.606 40.800 -0.004 0.000 1.198 266 D HN 0.234 nan 8.370 nan 0.000 0.437 267 F N 2.441 122.404 119.950 0.021 0.000 2.371 267 F HA 0.346 4.872 4.527 -0.002 0.000 0.363 267 F C -0.616 175.240 175.800 0.094 0.000 1.122 267 F CA -0.659 57.417 58.000 0.125 0.000 1.129 267 F CB 0.541 39.702 39.000 0.268 0.000 1.173 267 F HN 0.014 nan 8.300 nan 0.000 0.489 268 V N 7.280 127.159 119.914 -0.058 0.000 2.612 268 V HA 0.536 4.656 4.120 -0.001 0.000 0.301 268 V C -0.373 175.814 176.094 0.154 0.000 1.046 268 V CA -0.727 61.566 62.300 -0.012 0.000 0.946 268 V CB 1.398 33.172 31.823 -0.081 0.000 1.003 268 V HN 0.690 nan 8.190 nan 0.000 0.459 269 F N 1.464 121.501 119.950 0.145 0.000 2.686 269 F HA 0.795 5.321 4.527 -0.001 0.000 0.311 269 F C -2.057 173.773 175.800 0.050 0.000 1.128 269 F CA -1.351 56.792 58.000 0.238 0.000 0.946 269 F CB 1.637 40.869 39.000 0.387 0.000 1.336 269 F HN 0.312 nan 8.300 nan 0.000 0.457 270 Y N 1.774 122.342 120.300 0.448 0.000 2.350 270 Y HA 0.759 5.309 4.550 -0.001 0.000 0.338 270 Y C 0.302 176.387 175.900 0.309 0.000 0.961 270 Y CA -1.170 57.100 58.100 0.284 0.000 1.100 270 Y CB 1.660 40.210 38.460 0.150 0.000 1.179 270 Y HN 1.002 nan 8.280 nan 0.000 0.454 271 A N 4.711 127.758 122.820 0.379 0.000 2.264 271 A HA 0.605 4.924 4.320 -0.001 0.000 0.304 271 A C -1.743 175.956 177.584 0.192 0.000 1.100 271 A CA -1.495 50.698 52.037 0.260 0.000 0.839 271 A CB 0.427 19.545 19.000 0.197 0.000 1.121 271 A HN 0.577 nan 8.150 nan 0.000 0.496 272 P HA -0.105 nan 4.420 nan 0.000 0.208 272 P C 0.299 177.664 177.300 0.109 0.000 1.195 272 P CA 1.367 64.536 63.100 0.115 0.000 0.927 272 P CB 0.030 31.795 31.700 0.108 0.000 0.778 273 R N -1.176 119.387 120.500 0.104 0.000 2.856 273 R HA 0.389 4.728 4.340 -0.001 0.000 0.258 273 R C 0.992 177.316 176.300 0.040 0.000 1.066 273 R CA -0.777 55.369 56.100 0.077 0.000 1.045 273 R CB 0.203 30.552 30.300 0.081 0.000 1.178 273 R HN -0.106 nan 8.270 nan 0.000 0.499 274 L N 1.245 122.476 121.223 0.014 0.000 1.970 274 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 274 L C 2.223 179.022 176.870 -0.118 0.000 1.071 274 L CA 1.700 56.515 54.840 -0.041 0.000 0.751 274 L CB -0.436 41.624 42.059 0.003 0.000 0.889 274 L HN 0.670 nan 8.230 nan 0.000 0.432 275 R N -0.091 120.370 120.500 -0.065 0.000 2.294 275 R HA -0.185 4.154 4.340 -0.001 0.000 0.250 275 R C 2.019 178.300 176.300 -0.031 0.000 1.181 275 R CA 1.423 57.489 56.100 -0.058 0.000 1.016 275 R CB -0.669 29.588 30.300 -0.071 0.000 0.869 275 R HN 0.482 nan 8.270 nan 0.000 0.476 276 I N 0.383 120.943 120.570 -0.018 0.000 2.235 276 I HA -0.198 3.971 4.170 -0.001 0.000 0.241 276 I C 1.789 177.803 176.117 -0.171 0.000 1.085 276 I CA 1.090 62.393 61.300 0.005 0.000 1.378 276 I CB -1.301 36.751 38.000 0.088 0.000 1.076 276 I HN 0.211 nan 8.210 nan 0.000 0.415 277 N N 0.947 119.493 118.700 -0.257 0.000 2.137 277 N HA -0.232 4.507 4.740 -0.001 0.000 0.190 277 N C 1.708 176.857 175.510 -0.601 0.000 1.017 277 N CA 1.300 54.108 53.050 -0.403 0.000 0.859 277 N CB -0.002 38.150 38.487 -0.559 0.000 1.002 277 N HN 0.385 nan 8.380 nan 0.000 0.428 278 K N 0.688 120.691 120.400 -0.662 0.000 2.057 278 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 278 K C 2.081 178.674 176.600 -0.011 0.000 1.049 278 K CA 0.777 56.910 56.287 -0.257 0.000 0.931 278 K CB -0.077 32.364 32.500 -0.099 0.000 0.714 278 K HN 0.117 nan 8.250 nan 0.000 0.440 279 R N 0.987 121.478 120.500 -0.016 0.000 2.115 279 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 279 R C 2.041 178.359 176.300 0.030 0.000 1.111 279 R CA 0.992 57.148 56.100 0.093 0.000 0.976 279 R CB -0.097 30.321 30.300 0.198 0.000 0.870 279 R HN 0.177 nan 8.270 nan 0.000 0.445 280 I N 0.425 120.879 120.570 -0.193 0.000 2.130 280 I HA -0.294 3.875 4.170 -0.001 0.000 0.234 280 I C 2.392 178.546 176.117 0.061 0.000 1.067 280 I CA 0.535 61.650 61.300 -0.309 0.000 1.339 280 I CB -0.519 37.070 38.000 -0.684 0.000 1.073 280 I HN 0.199 nan 8.210 nan 0.000 0.405 281 L N 1.543 122.923 121.223 0.261 0.000 2.040 281 L HA -0.372 3.967 4.340 -0.001 0.000 0.228 281 L C 2.703 179.730 176.870 0.261 0.000 1.092 281 L CA 2.903 57.982 54.840 0.400 0.000 0.805 281 L CB -1.201 41.184 42.059 0.545 0.000 0.905 281 L HN 0.387 nan 8.230 nan 0.000 0.443 282 A N -0.622 122.328 122.820 0.217 0.000 1.892 282 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 282 A C 2.230 179.931 177.584 0.196 0.000 1.188 282 A CA 2.081 54.229 52.037 0.185 0.000 0.631 282 A CB -0.907 18.195 19.000 0.169 0.000 0.822 282 A HN 0.528 nan 8.150 nan 0.000 0.447 283 L N -0.519 120.817 121.223 0.189 0.000 2.201 283 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 283 L C 2.386 179.449 176.870 0.322 0.000 1.105 283 L CA 1.742 56.706 54.840 0.207 0.000 0.775 283 L CB -0.584 41.572 42.059 0.162 0.000 0.913 283 L HN 0.502 nan 8.230 nan 0.000 0.440 284 C N -1.010 118.474 119.300 0.307 0.000 2.462 284 C HA -0.142 4.317 4.460 -0.001 0.000 0.278 284 C C 2.699 177.787 174.990 0.164 0.000 1.253 284 C CA 0.929 60.180 59.018 0.389 0.000 1.713 284 C CB -0.730 27.255 27.740 0.409 0.000 2.049 284 C HN 0.545 nan 8.230 nan 0.000 0.477 285 M N 1.118 120.791 119.600 0.123 0.000 2.082 285 M HA -0.125 4.355 4.480 -0.001 0.000 0.258 285 M C 2.479 178.793 176.300 0.023 0.000 1.071 285 M CA 2.355 57.679 55.300 0.041 0.000 1.103 285 M CB -1.360 31.277 32.600 0.062 0.000 1.307 285 M HN 0.626 nan 8.290 nan 0.000 0.409 286 G N 0.324 109.199 108.800 0.125 0.000 2.599 286 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 286 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 286 G C 1.179 176.048 174.900 -0.052 0.000 1.193 286 G CA 2.063 47.193 45.100 0.051 0.000 0.778 286 G HN 0.468 nan 8.290 nan 0.000 0.589 287 N N -0.639 118.255 118.700 0.323 0.000 2.120 287 N HA -0.082 4.658 4.740 -0.001 0.000 0.188 287 N C 1.925 177.475 175.510 0.067 0.000 1.024 287 N CA 1.357 54.626 53.050 0.365 0.000 0.852 287 N CB -0.294 38.601 38.487 0.680 0.000 1.003 287 N HN 0.547 nan 8.380 nan 0.000 0.424 288 H N 0.849 119.606 119.070 -0.522 0.000 2.270 288 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 288 H C 1.935 177.060 175.328 -0.338 0.000 1.077 288 H CA 1.925 57.423 56.048 -0.917 0.000 1.294 288 H CB -0.390 28.677 29.762 -1.159 0.000 1.371 288 H HN 0.087 nan 8.280 nan 0.000 0.491 289 E N 0.456 120.442 120.200 -0.357 0.000 2.095 289 E HA -0.185 4.164 4.350 -0.001 0.000 0.212 289 E C 2.345 178.758 176.600 -0.313 0.000 1.044 289 E CA 1.692 57.886 56.400 -0.343 0.000 0.857 289 E CB -0.752 28.795 29.700 -0.255 0.000 0.764 289 E HN 0.442 nan 8.360 nan 0.000 0.462 290 L N 0.055 121.125 121.223 -0.255 0.000 2.079 290 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 290 L C 2.459 179.276 176.870 -0.088 0.000 1.081 290 L CA 2.068 56.793 54.840 -0.192 0.000 0.752 290 L CB -1.399 40.596 42.059 -0.108 0.000 0.896 290 L HN 0.402 nan 8.230 nan 0.000 0.433 291 Y N -0.056 120.148 120.300 -0.160 0.000 2.242 291 Y HA -0.210 4.339 4.550 -0.001 0.000 0.291 291 Y C 2.611 178.417 175.900 -0.156 0.000 1.137 291 Y CA 1.539 59.596 58.100 -0.072 0.000 1.181 291 Y CB -0.105 38.360 38.460 0.008 0.000 0.989 291 Y HN 0.066 nan 8.280 nan 0.000 0.527 292 M N -0.579 118.766 119.600 -0.425 0.000 2.193 292 M HA -0.121 4.358 4.480 -0.001 0.000 0.265 292 M C 2.336 178.421 176.300 -0.358 0.000 1.071 292 M CA 1.432 56.443 55.300 -0.482 0.000 1.140 292 M CB -0.290 32.028 32.600 -0.470 0.000 1.369 292 M HN 0.130 nan 8.290 nan 0.000 0.423 293 R N 0.782 121.092 120.500 -0.317 0.000 2.091 293 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 293 R C 2.008 178.148 176.300 -0.268 0.000 1.136 293 R CA 1.592 57.516 56.100 -0.293 0.000 0.959 293 R CB -0.288 29.811 30.300 -0.336 0.000 0.856 293 R HN 0.452 nan 8.270 nan 0.000 0.437 294 R N -0.273 120.080 120.500 -0.245 0.000 2.319 294 R HA 0.054 4.393 4.340 -0.001 0.000 0.204 294 R C 1.379 177.577 176.300 -0.170 0.000 0.954 294 R CA 0.616 56.607 56.100 -0.183 0.000 1.066 294 R CB 0.136 30.373 30.300 -0.104 0.000 0.991 294 R HN -0.007 nan 8.270 nan 0.000 0.486 295 R N 0.359 120.722 120.500 -0.228 0.000 2.476 295 R HA 0.234 4.573 4.340 -0.001 0.000 0.276 295 R C -0.142 176.057 176.300 -0.168 0.000 0.941 295 R CA -0.030 55.942 56.100 -0.213 0.000 1.088 295 R CB 0.557 30.655 30.300 -0.335 0.000 1.216 295 R HN 0.047 nan 8.270 nan 0.000 0.533 296 K N 0.000 120.299 120.400 -0.168 0.000 2.780 296 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 296 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 296 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543