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 1mgo_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLATPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 2 T N 0.275 114.808 114.554 -0.035 0.000 3.044 2 T HA 0.534 5.012 4.350 0.214 0.000 0.250 2 T C 0.882 175.544 174.700 -0.062 0.000 1.081 2 T CA 0.614 62.675 62.100 -0.064 0.000 1.040 2 T CB -0.300 68.505 68.868 -0.106 0.000 0.962 2 T HN 1.202 nan 8.240 nan 0.000 0.506 3 A N 1.000 123.795 122.820 -0.041 0.000 2.546 3 A HA 0.497 4.946 4.320 0.214 0.000 0.243 3 A C 1.772 179.333 177.584 -0.039 0.000 1.063 3 A CA 0.358 52.372 52.037 -0.038 0.000 0.757 3 A CB -1.145 17.840 19.000 -0.026 0.000 0.991 3 A HN 1.453 nan 8.150 nan 0.000 0.503 4 G N 1.876 110.651 108.800 -0.042 0.000 2.179 4 G HA2 -0.239 3.850 3.960 0.214 0.000 0.260 4 G HA3 -0.239 3.850 3.960 0.214 0.000 0.260 4 G C 0.243 175.118 174.900 -0.041 0.000 0.977 4 G CA 0.893 45.970 45.100 -0.039 0.000 0.641 4 G HN 0.871 nan 8.290 nan 0.000 0.533 5 K N 0.114 120.483 120.400 -0.051 0.000 2.208 5 K HA 0.636 5.085 4.320 0.214 0.000 0.247 5 K C 0.352 176.913 176.600 -0.066 0.000 0.953 5 K CA -0.972 55.284 56.287 -0.052 0.000 0.837 5 K CB 2.696 35.165 32.500 -0.051 0.000 1.131 5 K HN 0.014 nan 8.250 nan 0.000 0.431 6 V N 3.202 123.084 119.914 -0.054 0.000 2.673 6 V HA 0.037 4.286 4.120 0.214 0.000 0.303 6 V C 0.406 176.450 176.094 -0.082 0.000 1.046 6 V CA 0.234 62.501 62.300 -0.056 0.000 1.126 6 V CB 0.082 31.888 31.823 -0.028 0.000 0.934 6 V HN 0.556 nan 8.190 nan 0.000 0.487 7 I N 5.234 125.735 120.570 -0.115 0.000 2.354 7 I HA 0.361 4.659 4.170 0.214 0.000 0.292 7 I C 0.245 176.318 176.117 -0.073 0.000 0.989 7 I CA -0.540 60.657 61.300 -0.171 0.000 1.188 7 I CB 1.303 39.060 38.000 -0.406 0.000 1.342 7 I HN 0.544 nan 8.210 nan 0.000 0.457 8 K N 6.110 126.489 120.400 -0.035 0.000 2.227 8 K HA 0.531 4.979 4.320 0.214 0.000 0.280 8 K C -0.674 175.959 176.600 0.054 0.000 1.041 8 K CA -0.396 55.906 56.287 0.024 0.000 0.905 8 K CB 1.241 33.759 32.500 0.030 0.000 1.068 8 K HN 0.781 nan 8.250 nan 0.000 0.470 9 C N 0.343 119.707 119.300 0.106 0.000 3.336 9 C HA 0.546 5.134 4.460 0.214 0.000 0.339 9 C C -1.431 173.661 174.990 0.171 0.000 1.468 9 C CA -1.359 57.759 59.018 0.166 0.000 1.287 9 C CB 1.328 29.235 27.740 0.279 0.000 1.682 9 C HN 0.513 nan 8.230 nan 0.000 0.451 10 K N 1.111 121.635 120.400 0.206 0.000 2.143 10 K HA 0.812 5.260 4.320 0.214 0.000 0.272 10 K C 0.013 176.796 176.600 0.306 0.000 1.001 10 K CA 0.291 56.725 56.287 0.244 0.000 0.915 10 K CB 1.543 34.219 32.500 0.293 0.000 1.047 10 K HN 1.206 nan 8.250 nan 0.000 0.458 11 A N 0.678 123.669 122.820 0.286 0.000 2.569 11 A HA 0.747 5.195 4.320 0.214 0.000 0.290 11 A C -1.387 176.364 177.584 0.279 0.000 1.136 11 A CA -0.722 51.514 52.037 0.332 0.000 0.710 11 A CB 1.597 20.636 19.000 0.066 0.000 1.303 11 A HN 0.576 nan 8.150 nan 0.000 0.413 12 A N 0.741 123.749 122.820 0.314 0.000 2.294 12 A HA 0.585 5.033 4.320 0.214 0.000 0.316 12 A C -0.477 177.169 177.584 0.104 0.000 1.359 12 A CA -0.298 51.788 52.037 0.082 0.000 0.956 12 A CB -0.304 18.586 19.000 -0.184 0.000 1.155 12 A HN 1.095 nan 8.150 nan 0.000 0.544 13 V N 3.459 123.385 119.914 0.021 0.000 2.481 13 V HA 0.307 4.555 4.120 0.214 0.000 0.286 13 V C -0.170 175.834 176.094 -0.151 0.000 1.042 13 V CA -0.480 61.697 62.300 -0.206 0.000 0.928 13 V CB 1.405 32.897 31.823 -0.552 0.000 0.986 13 V HN 0.764 nan 8.190 nan 0.000 0.462 14 L N 4.535 125.650 121.223 -0.180 0.000 2.272 14 L HA 0.420 4.889 4.340 0.214 0.000 0.284 14 L C 0.042 176.776 176.870 -0.226 0.000 1.045 14 L CA 0.289 55.004 54.840 -0.209 0.000 0.842 14 L CB 0.731 42.659 42.059 -0.218 0.000 1.224 14 L HN 0.737 nan 8.230 nan 0.000 0.430 15 W N 2.820 124.087 121.300 -0.056 0.000 2.576 15 W HA 0.120 4.909 4.660 0.215 0.000 0.270 15 W C 0.430 176.923 176.519 -0.043 0.000 1.255 15 W CA 0.001 57.328 57.345 -0.030 0.000 1.314 15 W CB 0.380 29.824 29.460 -0.026 0.000 1.101 15 W HN 0.499 nan 8.180 nan 0.000 0.595 16 E N -1.100 119.166 120.200 0.110 0.000 2.423 16 E HA 0.261 4.739 4.350 0.214 0.000 0.280 16 E C -1.141 175.425 176.600 -0.057 0.000 1.030 16 E CA -1.022 55.398 56.400 0.033 0.000 0.812 16 E CB 1.143 30.870 29.700 0.044 0.000 1.313 16 E HN -0.127 nan 8.360 nan 0.000 0.456 17 E N 0.774 120.941 120.200 -0.055 0.000 2.404 17 E HA 0.038 4.516 4.350 0.214 0.000 0.261 17 E C -0.563 175.982 176.600 -0.091 0.000 1.074 17 E CA 0.041 56.390 56.400 -0.085 0.000 0.917 17 E CB 0.423 30.093 29.700 -0.051 0.000 0.965 17 E HN 0.489 nan 8.360 nan 0.000 0.433 18 K N 0.307 120.638 120.400 -0.115 0.000 3.230 18 K HA -0.164 4.285 4.320 0.214 0.000 0.285 18 K C -0.570 175.964 176.600 -0.110 0.000 1.196 18 K CA 0.712 56.943 56.287 -0.094 0.000 0.838 18 K CB -0.742 31.727 32.500 -0.051 0.000 1.262 18 K HN 0.281 nan 8.250 nan 0.000 0.492 19 K N -0.039 120.260 120.400 -0.168 0.000 2.395 19 K HA 0.488 4.937 4.320 0.214 0.000 0.247 19 K C -2.607 173.830 176.600 -0.271 0.000 0.973 19 K CA -2.299 53.891 56.287 -0.161 0.000 0.828 19 K CB 1.140 33.575 32.500 -0.108 0.000 1.272 19 K HN -0.251 nan 8.250 nan 0.000 0.439 20 P HA 0.130 nan 4.420 nan 0.000 0.269 20 P C -0.394 176.752 177.300 -0.257 0.000 1.215 20 P CA -0.093 62.882 63.100 -0.208 0.000 0.780 20 P CB 0.203 31.860 31.700 -0.071 0.000 0.898 21 F N -0.146 119.698 119.950 -0.176 0.000 2.506 21 F HA 0.161 4.816 4.527 0.213 0.000 0.351 21 F C 1.515 177.264 175.800 -0.085 0.000 1.136 21 F CA 0.512 58.416 58.000 -0.160 0.000 1.298 21 F CB 0.258 39.108 39.000 -0.251 0.000 1.145 21 F HN 0.101 nan 8.300 nan 0.000 0.593 22 S N 4.178 119.980 115.700 0.170 0.000 2.422 22 S HA 0.467 5.065 4.470 0.214 0.000 0.308 22 S C -0.546 174.116 174.600 0.103 0.000 1.097 22 S CA -0.822 57.472 58.200 0.158 0.000 1.099 22 S CB -0.202 63.189 63.200 0.318 0.000 0.976 22 S HN 0.391 nan 8.310 nan 0.000 0.471 23 I N 6.018 126.607 120.570 0.031 0.000 2.322 23 I HA 0.366 4.664 4.170 0.214 0.000 0.292 23 I C 0.422 176.576 176.117 0.061 0.000 1.060 23 I CA 0.169 61.464 61.300 -0.009 0.000 1.309 23 I CB -0.007 37.916 38.000 -0.128 0.000 1.415 23 I HN 0.826 nan 8.210 nan 0.000 0.492 24 E N 4.454 124.717 120.200 0.105 0.000 2.439 24 E HA 0.341 4.819 4.350 0.214 0.000 0.279 24 E C -1.271 175.408 176.600 0.131 0.000 1.077 24 E CA -0.986 55.488 56.400 0.123 0.000 0.849 24 E CB 1.340 31.136 29.700 0.159 0.000 1.408 24 E HN 0.423 nan 8.360 nan 0.000 0.457 25 E N 1.114 121.387 120.200 0.123 0.000 2.344 25 E HA 0.318 4.796 4.350 0.214 0.000 0.270 25 E C -0.398 176.272 176.600 0.116 0.000 1.021 25 E CA -0.604 55.866 56.400 0.116 0.000 0.887 25 E CB 1.151 30.910 29.700 0.098 0.000 0.997 25 E HN 0.455 nan 8.360 nan 0.000 0.429 26 V N 0.836 120.816 119.914 0.110 0.000 3.046 26 V HA 0.563 4.811 4.120 0.214 0.000 0.316 26 V C -0.726 175.437 176.094 0.115 0.000 1.104 26 V CA -0.946 61.418 62.300 0.107 0.000 1.006 26 V CB 1.876 33.744 31.823 0.075 0.000 1.058 26 V HN 0.702 nan 8.190 nan 0.000 0.440 27 E N 1.211 121.484 120.200 0.121 0.000 2.166 27 E HA 0.640 5.118 4.350 0.214 0.000 0.275 27 E C -1.372 175.307 176.600 0.131 0.000 0.941 27 E CA -0.738 55.720 56.400 0.096 0.000 0.784 27 E CB 2.273 32.013 29.700 0.066 0.000 1.115 27 E HN 0.608 nan 8.360 nan 0.000 0.399 28 V N 2.586 122.552 119.914 0.087 0.000 2.357 28 V HA 0.415 4.663 4.120 0.214 0.000 0.284 28 V C 0.268 176.344 176.094 -0.030 0.000 1.018 28 V CA -0.799 61.537 62.300 0.060 0.000 0.841 28 V CB 1.178 33.067 31.823 0.111 0.000 0.991 28 V HN 0.812 nan 8.190 nan 0.000 0.437 29 A N 8.344 131.129 122.820 -0.058 0.000 2.366 29 A HA 0.666 5.114 4.320 0.214 0.000 0.249 29 A C -2.048 175.494 177.584 -0.069 0.000 1.084 29 A CA -1.064 50.938 52.037 -0.058 0.000 0.794 29 A CB -0.085 18.880 19.000 -0.058 0.000 1.034 29 A HN 0.644 nan 8.150 nan 0.000 0.491 30 P HA 0.220 nan 4.420 nan 0.000 0.272 30 P C -2.713 174.554 177.300 -0.055 0.000 1.230 30 P CA -1.222 61.843 63.100 -0.058 0.000 0.788 30 P CB -0.367 31.302 31.700 -0.051 0.000 0.949 31 P HA 0.166 nan 4.420 nan 0.000 0.276 31 P C -0.099 177.172 177.300 -0.048 0.000 1.230 31 P CA 0.188 63.259 63.100 -0.048 0.000 0.776 31 P CB 0.886 32.562 31.700 -0.040 0.000 0.888 32 K N 1.518 121.890 120.400 -0.046 0.000 2.488 32 K HA 0.521 4.969 4.320 0.214 0.000 0.255 32 K C 0.521 177.094 176.600 -0.046 0.000 1.036 32 K CA -0.784 55.479 56.287 -0.040 0.000 0.990 32 K CB 0.235 32.716 32.500 -0.031 0.000 1.304 32 K HN 0.488 nan 8.250 nan 0.000 0.505 33 A N 0.860 123.657 122.820 -0.039 0.000 2.565 33 A HA -0.007 4.442 4.320 0.214 0.000 0.237 33 A C -0.481 177.093 177.584 -0.017 0.000 1.053 33 A CA 0.413 52.401 52.037 -0.081 0.000 0.755 33 A CB -0.826 18.176 19.000 0.004 0.000 0.980 33 A HN 0.896 nan 8.150 nan 0.000 0.506 34 H N -0.646 118.408 119.070 -0.028 0.000 2.820 34 H HA -0.156 4.529 4.556 0.214 0.000 0.295 34 H C -0.137 175.170 175.328 -0.035 0.000 1.187 34 H CA 1.558 57.588 56.048 -0.029 0.000 1.144 34 H CB -1.623 28.121 29.762 -0.030 0.000 1.354 34 H HN 0.847 nan 8.280 nan 0.000 0.395 35 E N -0.266 119.938 120.200 0.007 0.000 2.312 35 E HA 0.678 5.156 4.350 0.214 0.000 0.267 35 E C -0.599 175.989 176.600 -0.019 0.000 0.894 35 E CA -1.138 55.258 56.400 -0.008 0.000 0.773 35 E CB 3.122 32.806 29.700 -0.027 0.000 1.241 35 E HN -0.002 nan 8.360 nan 0.000 0.432 36 V N 1.712 121.618 119.914 -0.013 0.000 2.638 36 V HA 0.413 4.661 4.120 0.214 0.000 0.306 36 V C -0.527 175.567 176.094 0.000 0.000 1.052 36 V CA -0.814 61.481 62.300 -0.008 0.000 0.885 36 V CB 1.818 33.639 31.823 -0.003 0.000 0.999 36 V HN 0.548 nan 8.190 nan 0.000 0.424 37 R N 4.206 124.711 120.500 0.009 0.000 2.294 37 R HA 0.738 5.206 4.340 0.214 0.000 0.319 37 R C -1.229 175.111 176.300 0.065 0.000 0.984 37 R CA -0.387 55.736 56.100 0.038 0.000 0.861 37 R CB 0.934 31.250 30.300 0.028 0.000 1.104 37 R HN 0.725 nan 8.270 nan 0.000 0.451 38 I N 3.658 124.269 120.570 0.068 0.000 2.474 38 I HA 0.281 4.579 4.170 0.214 0.000 0.294 38 I C -0.246 175.840 176.117 -0.052 0.000 1.005 38 I CA -0.868 60.439 61.300 0.012 0.000 1.113 38 I CB 2.023 40.001 38.000 -0.036 0.000 1.289 38 I HN 0.467 nan 8.210 nan 0.000 0.436 39 K N 6.337 126.634 120.400 -0.172 0.000 2.267 39 K HA 0.362 4.810 4.320 0.214 0.000 0.282 39 K C -0.515 175.800 176.600 -0.474 0.000 1.078 39 K CA -0.678 55.269 56.287 -0.566 0.000 0.903 39 K CB 0.795 33.032 32.500 -0.438 0.000 1.111 39 K HN 0.461 nan 8.250 nan 0.000 0.475 40 M N 4.479 123.674 119.600 -0.675 0.000 2.228 40 M HA 0.024 4.632 4.480 0.214 0.000 0.351 40 M C 0.059 176.082 176.300 -0.463 0.000 1.233 40 M CA 0.292 55.191 55.300 -0.669 0.000 1.129 40 M CB 1.464 33.312 32.600 -1.253 0.000 1.604 40 M HN 0.566 nan 8.290 nan 0.000 0.457 41 V N 2.658 122.497 119.914 -0.126 0.000 3.013 41 V HA 0.547 4.795 4.120 0.214 0.000 0.238 41 V C 0.216 176.465 176.094 0.257 0.000 1.161 41 V CA 0.759 63.100 62.300 0.068 0.000 1.170 41 V CB 0.261 32.087 31.823 0.006 0.000 0.917 41 V HN 0.896 nan 8.190 nan 0.000 0.478 42 A N -0.900 122.052 122.820 0.220 0.000 2.549 42 A HA 0.740 5.189 4.320 0.214 0.000 0.297 42 A C -0.726 176.986 177.584 0.213 0.000 1.061 42 A CA -0.143 52.013 52.037 0.198 0.000 0.690 42 A CB 2.083 21.130 19.000 0.077 0.000 1.287 42 A HN 0.048 nan 8.150 nan 0.000 0.402 43 T N 0.377 115.057 114.554 0.211 0.000 2.933 43 T HA 0.654 5.132 4.350 0.214 0.000 0.305 43 T C 0.138 174.931 174.700 0.155 0.000 1.092 43 T CA 0.334 62.565 62.100 0.218 0.000 1.008 43 T CB 1.252 70.366 68.868 0.410 0.000 1.102 43 T HN 1.621 nan 8.240 nan 0.000 0.469 44 G N 2.821 111.688 108.800 0.112 0.000 2.425 44 G HA2 0.627 4.715 3.960 0.214 0.000 0.302 44 G HA3 0.627 4.715 3.960 0.214 0.000 0.302 44 G C -0.432 174.542 174.900 0.124 0.000 1.159 44 G CA -0.708 44.434 45.100 0.071 0.000 0.865 44 G HN 0.836 nan 8.290 nan 0.000 0.515 45 I N 1.169 121.751 120.570 0.020 0.000 2.291 45 I HA 0.179 4.477 4.170 0.214 0.000 0.290 45 I C 0.393 176.486 176.117 -0.039 0.000 1.050 45 I CA -0.395 60.865 61.300 -0.066 0.000 1.245 45 I CB 0.832 38.568 38.000 -0.440 0.000 1.405 45 I HN 0.347 nan 8.210 nan 0.000 0.478 46 C N 6.281 125.638 119.300 0.095 0.000 2.370 46 C HA 0.350 4.938 4.460 0.214 0.000 0.354 46 C C 2.061 177.113 174.990 0.104 0.000 1.218 46 C CA -0.616 58.478 59.018 0.128 0.000 2.154 46 C CB 1.218 29.112 27.740 0.255 0.000 2.391 46 C HN 0.953 nan 8.230 nan 0.000 0.540 47 R N 2.385 122.893 120.500 0.013 0.000 2.139 47 R HA -0.080 4.389 4.340 0.214 0.000 0.243 47 R C 2.101 178.229 176.300 -0.287 0.000 1.145 47 R CA 2.474 58.497 56.100 -0.128 0.000 0.976 47 R CB -0.606 29.597 30.300 -0.161 0.000 0.866 47 R HN 0.841 nan 8.270 nan 0.000 0.449 48 S N 0.660 116.300 115.700 -0.099 0.000 2.399 48 S HA -0.104 4.495 4.470 0.214 0.000 0.231 48 S C 1.136 175.811 174.600 0.126 0.000 1.022 48 S CA 1.305 59.491 58.200 -0.024 0.000 0.983 48 S CB -0.257 62.985 63.200 0.070 0.000 0.803 48 S HN 0.457 nan 8.310 nan 0.000 0.480 49 D N 1.283 121.836 120.400 0.255 0.000 2.117 49 D HA -0.132 4.636 4.640 0.214 0.000 0.197 49 D C 1.601 178.146 176.300 0.407 0.000 0.987 49 D CA 1.192 55.402 54.000 0.351 0.000 0.829 49 D CB -0.420 40.773 40.800 0.655 0.000 0.961 49 D HN 0.364 nan 8.370 nan 0.000 0.460 50 D N -0.120 120.558 120.400 0.464 0.000 2.178 50 D HA -0.169 4.600 4.640 0.214 0.000 0.201 50 D C 1.839 178.293 176.300 0.257 0.000 0.980 50 D CA 0.953 55.202 54.000 0.414 0.000 0.842 50 D CB 0.081 41.090 40.800 0.349 0.000 0.948 50 D HN 0.135 nan 8.370 nan 0.000 0.472 51 H N -0.600 118.561 119.070 0.151 0.000 2.422 51 H HA -0.053 4.631 4.556 0.213 0.000 0.298 51 H C 2.283 177.627 175.328 0.027 0.000 1.098 51 H CA 0.966 57.064 56.048 0.084 0.000 1.315 51 H CB -0.564 29.251 29.762 0.090 0.000 1.382 51 H HN 0.127 nan 8.280 nan 0.000 0.523 52 V N 0.240 120.216 119.914 0.104 0.000 2.295 52 V HA -0.201 4.047 4.120 0.214 0.000 0.246 52 V C 2.696 178.753 176.094 -0.062 0.000 1.049 52 V CA 1.404 63.670 62.300 -0.056 0.000 1.024 52 V CB -0.711 30.931 31.823 -0.301 0.000 0.648 52 V HN 0.207 nan 8.190 nan 0.000 0.447 53 V N 1.131 121.009 119.914 -0.060 0.000 2.343 53 V HA -0.226 4.022 4.120 0.214 0.000 0.247 53 V C 2.599 178.653 176.094 -0.068 0.000 1.051 53 V CA 2.342 64.554 62.300 -0.146 0.000 1.036 53 V CB -0.952 30.733 31.823 -0.231 0.000 0.654 53 V HN 0.755 nan 8.190 nan 0.000 0.451 54 S N -0.095 115.612 115.700 0.013 0.000 2.522 54 S HA 0.180 4.778 4.470 0.214 0.000 0.227 54 S C 1.748 176.352 174.600 0.008 0.000 0.986 54 S CA 0.876 59.091 58.200 0.025 0.000 0.929 54 S CB 0.269 63.518 63.200 0.081 0.000 0.769 54 S HN 1.262 nan 8.310 nan 0.000 0.529 55 G N 0.338 109.140 108.800 0.003 0.000 2.159 55 G HA2 -0.310 3.779 3.960 0.214 0.000 0.256 55 G HA3 -0.310 3.779 3.960 0.214 0.000 0.256 55 G C 0.756 175.647 174.900 -0.014 0.000 0.977 55 G CA 0.654 45.749 45.100 -0.007 0.000 0.652 55 G HN 0.502 nan 8.290 nan 0.000 0.531 56 T N -0.663 113.878 114.554 -0.022 0.000 2.746 56 T HA 0.051 4.529 4.350 0.214 0.000 0.267 56 T C 0.898 175.548 174.700 -0.084 0.000 1.039 56 T CA 1.563 63.596 62.100 -0.112 0.000 1.142 56 T CB 0.042 68.725 68.868 -0.310 0.000 0.866 56 T HN 0.449 nan 8.240 nan 0.000 0.444 57 L N 2.030 123.256 121.223 0.005 0.000 2.298 57 L HA 0.510 4.978 4.340 0.214 0.000 0.284 57 L C -0.960 175.943 176.870 0.055 0.000 1.013 57 L CA -0.669 54.206 54.840 0.059 0.000 0.824 57 L CB 1.444 43.607 42.059 0.173 0.000 1.221 57 L HN -0.158 nan 8.230 nan 0.000 0.418 58 V N 4.547 124.487 119.914 0.042 0.000 2.383 58 V HA 0.631 4.879 4.120 0.214 0.000 0.275 58 V C 0.266 176.389 176.094 0.048 0.000 1.036 58 V CA -0.154 62.162 62.300 0.027 0.000 0.889 58 V CB 1.249 33.078 31.823 0.010 0.000 0.985 58 V HN 0.880 nan 8.190 nan 0.000 0.459 59 T N 6.045 120.619 114.554 0.033 0.000 2.894 59 T HA 0.541 5.019 4.350 0.214 0.000 0.309 59 T C -2.929 171.743 174.700 -0.047 0.000 1.208 59 T CA -1.417 60.706 62.100 0.039 0.000 1.016 59 T CB 2.185 71.161 68.868 0.179 0.000 1.192 59 T HN 0.418 nan 8.240 nan 0.000 0.491 60 P HA 0.343 nan 4.420 nan 0.000 0.265 60 P C -1.162 176.019 177.300 -0.199 0.000 1.193 60 P CA -0.422 62.487 63.100 -0.318 0.000 0.765 60 P CB 0.302 31.498 31.700 -0.839 0.000 0.823 61 L N 5.504 126.716 121.223 -0.018 0.000 2.330 61 L HA 0.582 5.050 4.340 0.214 0.000 0.271 61 L C -1.943 175.077 176.870 0.249 0.000 1.013 61 L CA -2.180 52.724 54.840 0.105 0.000 0.816 61 L CB 0.440 42.527 42.059 0.046 0.000 1.287 61 L HN 0.332 nan 8.230 nan 0.000 0.435 62 P HA 0.288 nan 4.420 nan 0.000 0.274 62 P C -1.117 176.199 177.300 0.027 0.000 1.237 62 P CA -0.188 62.929 63.100 0.029 0.000 0.793 62 P CB 1.873 33.500 31.700 -0.122 0.000 0.977 63 V N 2.042 121.904 119.914 -0.087 0.000 3.087 63 V HA 0.419 4.667 4.120 0.214 0.000 0.306 63 V C -0.837 175.194 176.094 -0.105 0.000 1.187 63 V CA -1.083 61.206 62.300 -0.018 0.000 0.999 63 V CB 2.249 34.087 31.823 0.024 0.000 1.049 63 V HN 0.344 nan 8.190 nan 0.000 0.431 64 I N 5.357 125.858 120.570 -0.114 0.000 2.306 64 I HA 0.585 4.883 4.170 0.214 0.000 0.288 64 I C 0.753 176.870 176.117 -0.001 0.000 1.036 64 I CA -0.108 61.113 61.300 -0.132 0.000 1.221 64 I CB 1.240 38.959 38.000 -0.468 0.000 1.385 64 I HN 0.796 nan 8.210 nan 0.000 0.472 65 A N 4.924 127.762 122.820 0.029 0.000 2.445 65 A HA 0.855 5.304 4.320 0.214 0.000 0.270 65 A C 0.624 177.930 177.584 -0.463 0.000 1.495 65 A CA 0.167 52.118 52.037 -0.142 0.000 0.840 65 A CB -0.098 18.809 19.000 -0.155 0.000 1.472 65 A HN 1.014 nan 8.150 nan 0.000 0.541 66 G N -1.889 106.444 108.800 -0.778 0.000 3.190 66 G HA2 0.228 4.316 3.960 0.214 0.000 0.686 66 G HA3 0.228 4.316 3.960 0.214 0.000 0.686 66 G C -0.234 174.625 174.900 -0.069 0.000 1.033 66 G CA 0.471 44.914 45.100 -1.095 0.000 0.797 66 G HN 2.262 nan 8.290 nan 0.000 0.567 67 H N 0.192 119.189 119.070 -0.121 0.000 3.876 67 H HA 0.280 4.964 4.556 0.213 0.000 0.262 67 H C 0.221 175.537 175.328 -0.018 0.000 1.158 67 H CA 0.550 56.572 56.048 -0.042 0.000 1.170 67 H CB 0.714 30.445 29.762 -0.051 0.000 1.528 67 H HN 0.613 nan 8.280 nan 0.000 0.689 68 E N 1.553 121.483 120.200 -0.449 0.000 2.121 68 E HA 0.627 5.106 4.350 0.214 0.000 0.255 68 E C -1.148 175.403 176.600 -0.081 0.000 0.906 68 E CA -0.529 55.700 56.400 -0.284 0.000 0.745 68 E CB 0.727 30.230 29.700 -0.327 0.000 1.155 68 E HN 0.508 nan 8.360 nan 0.000 0.424 69 A N 2.691 125.487 122.820 -0.041 0.000 2.586 69 A HA 0.871 5.320 4.320 0.214 0.000 0.290 69 A C -1.678 175.902 177.584 -0.007 0.000 1.086 69 A CA -0.210 51.832 52.037 0.009 0.000 0.665 69 A CB 1.572 20.590 19.000 0.030 0.000 1.279 69 A HN 0.593 nan 8.150 nan 0.000 0.423 70 A N -0.712 122.109 122.820 0.000 0.000 2.515 70 A HA 0.983 5.432 4.320 0.214 0.000 0.298 70 A C -0.041 177.521 177.584 -0.037 0.000 1.059 70 A CA 0.113 52.139 52.037 -0.018 0.000 0.698 70 A CB 1.465 20.456 19.000 -0.016 0.000 1.289 70 A HN 2.568 nan 8.150 nan 0.000 0.404 71 G N -0.421 108.347 108.800 -0.054 0.000 2.731 71 G HA2 0.606 4.694 3.960 0.214 0.000 0.309 71 G HA3 0.606 4.694 3.960 0.214 0.000 0.309 71 G C -1.670 173.191 174.900 -0.064 0.000 1.273 71 G CA -0.506 44.543 45.100 -0.085 0.000 0.798 71 G HN 0.801 nan 8.290 nan 0.000 0.509 72 I N 0.669 121.191 120.570 -0.078 0.000 2.498 72 I HA 0.332 4.630 4.170 0.214 0.000 0.290 72 I C -0.083 176.015 176.117 -0.031 0.000 1.032 72 I CA -1.013 60.260 61.300 -0.045 0.000 1.073 72 I CB 2.331 40.308 38.000 -0.038 0.000 1.251 72 I HN 0.149 nan 8.210 nan 0.000 0.426 73 V N 6.059 125.965 119.914 -0.012 0.000 2.493 73 V HA -0.057 4.191 4.120 0.214 0.000 0.292 73 V C 1.395 177.504 176.094 0.024 0.000 1.016 73 V CA 0.440 62.743 62.300 0.004 0.000 1.097 73 V CB 0.498 32.322 31.823 0.001 0.000 0.947 73 V HN 0.866 nan 8.190 nan 0.000 0.479 74 E N 3.687 123.921 120.200 0.056 0.000 2.102 74 E HA -0.014 4.465 4.350 0.214 0.000 0.190 74 E C 0.746 177.369 176.600 0.039 0.000 0.971 74 E CA 1.135 57.585 56.400 0.084 0.000 0.821 74 E CB 0.673 30.491 29.700 0.196 0.000 0.777 74 E HN 0.849 nan 8.360 nan 0.000 0.460 75 S N -0.377 115.337 115.700 0.023 0.000 2.615 75 S HA 0.590 5.189 4.470 0.214 0.000 0.269 75 S C -0.415 174.180 174.600 -0.009 0.000 1.161 75 S CA -0.873 57.326 58.200 -0.001 0.000 0.817 75 S CB 1.139 64.330 63.200 -0.014 0.000 1.131 75 S HN 0.254 nan 8.310 nan 0.000 0.467 76 I N -1.158 119.400 120.570 -0.022 0.000 2.730 76 I HA 0.914 5.213 4.170 0.214 0.000 0.298 76 I C 0.310 176.397 176.117 -0.049 0.000 1.089 76 I CA -1.068 60.213 61.300 -0.032 0.000 1.041 76 I CB 1.631 39.612 38.000 -0.032 0.000 1.235 76 I HN 0.871 nan 8.210 nan 0.000 0.423 77 G N 2.829 111.591 108.800 -0.064 0.000 2.588 77 G HA2 0.302 4.390 3.960 0.214 0.000 0.281 77 G HA3 0.302 4.390 3.960 0.214 0.000 0.281 77 G C -0.566 174.256 174.900 -0.131 0.000 1.236 77 G CA -0.623 44.425 45.100 -0.087 0.000 0.969 77 G HN 0.814 nan 8.290 nan 0.000 0.504 78 E N -0.690 119.422 120.200 -0.147 0.000 2.465 78 E HA 0.329 4.807 4.350 0.214 0.000 0.260 78 E C 1.223 177.602 176.600 -0.368 0.000 0.980 78 E CA 1.396 57.685 56.400 -0.185 0.000 0.927 78 E CB 0.407 30.024 29.700 -0.139 0.000 0.934 78 E HN 0.951 nan 8.360 nan 0.000 0.459 79 G N 2.075 110.693 108.800 -0.304 0.000 2.176 79 G HA2 -0.275 3.814 3.960 0.214 0.000 0.253 79 G HA3 -0.275 3.814 3.960 0.214 0.000 0.253 79 G C 0.281 175.016 174.900 -0.274 0.000 0.979 79 G CA 0.042 44.924 45.100 -0.363 0.000 0.641 79 G HN 0.470 nan 8.290 nan 0.000 0.530 80 V N 1.757 121.545 119.914 -0.209 0.000 2.572 80 V HA 0.460 4.709 4.120 0.214 0.000 0.291 80 V C 1.621 177.704 176.094 -0.018 0.000 1.039 80 V CA 1.444 63.708 62.300 -0.060 0.000 1.055 80 V CB 1.276 33.066 31.823 -0.055 0.000 0.969 80 V HN 0.779 nan 8.190 nan 0.000 0.482 81 T N -1.397 113.170 114.554 0.021 0.000 2.975 81 T HA -0.017 4.461 4.350 0.214 0.000 0.261 81 T C 1.247 175.957 174.700 0.017 0.000 0.984 81 T CA 0.511 62.622 62.100 0.018 0.000 0.911 81 T CB 0.212 69.099 68.868 0.032 0.000 1.127 81 T HN 0.699 nan 8.240 nan 0.000 0.514 82 T N 0.570 115.136 114.554 0.020 0.000 3.040 82 T HA 0.481 4.959 4.350 0.214 0.000 0.250 82 T C 0.560 175.266 174.700 0.011 0.000 1.058 82 T CA 0.356 62.466 62.100 0.017 0.000 0.988 82 T CB -0.150 68.731 68.868 0.021 0.000 0.993 82 T HN 0.645 nan 8.240 nan 0.000 0.519 83 V N -1.974 117.944 119.914 0.007 0.000 3.181 83 V HA 0.830 5.078 4.120 0.214 0.000 0.308 83 V C -1.642 174.451 176.094 -0.002 0.000 1.214 83 V CA -1.700 60.601 62.300 0.003 0.000 1.053 83 V CB 2.317 34.141 31.823 0.002 0.000 1.069 83 V HN 0.238 nan 8.190 nan 0.000 0.441 84 R N 0.664 121.162 120.500 -0.002 0.000 2.774 84 R HA 0.614 5.083 4.340 0.214 0.000 0.272 84 R C -3.055 173.243 176.300 -0.002 0.000 1.000 84 R CA -2.017 54.081 56.100 -0.004 0.000 0.906 84 R CB 2.349 32.647 30.300 -0.003 0.000 1.227 84 R HN 0.517 nan 8.270 nan 0.000 0.468 85 P HA -0.039 nan 4.420 nan 0.000 0.264 85 P C 0.579 177.881 177.300 0.003 0.000 1.183 85 P CA 1.248 64.350 63.100 0.002 0.000 0.763 85 P CB 0.489 32.190 31.700 0.002 0.000 0.807 86 G N 1.776 110.579 108.800 0.005 0.000 2.217 86 G HA2 -0.198 3.890 3.960 0.214 0.000 0.246 86 G HA3 -0.198 3.890 3.960 0.214 0.000 0.246 86 G C 0.003 174.902 174.900 -0.001 0.000 0.990 86 G CA -0.249 44.853 45.100 0.003 0.000 0.627 86 G HN 0.504 nan 8.290 nan 0.000 0.522 87 D N 1.413 121.812 120.400 -0.001 0.000 2.382 87 D HA 0.406 5.174 4.640 0.214 0.000 0.245 87 D C 0.811 177.107 176.300 -0.006 0.000 1.120 87 D CA 0.243 54.241 54.000 -0.002 0.000 0.890 87 D CB 0.685 41.484 40.800 -0.001 0.000 1.201 87 D HN 0.360 nan 8.370 nan 0.000 0.433 88 K N 0.624 121.021 120.400 -0.005 0.000 2.298 88 K HA 0.397 4.846 4.320 0.214 0.000 0.280 88 K C -0.156 176.439 176.600 -0.007 0.000 1.032 88 K CA -0.552 55.729 56.287 -0.009 0.000 0.958 88 K CB 1.047 33.544 32.500 -0.005 0.000 0.978 88 K HN 0.266 nan 8.250 nan 0.000 0.472 89 V N -0.079 119.827 119.914 -0.013 0.000 3.114 89 V HA 0.608 4.856 4.120 0.214 0.000 0.308 89 V C -0.772 175.312 176.094 -0.016 0.000 1.168 89 V CA -1.119 61.174 62.300 -0.012 0.000 1.015 89 V CB 1.777 33.591 31.823 -0.014 0.000 1.050 89 V HN 0.625 nan 8.190 nan 0.000 0.433 90 I N 2.927 123.490 120.570 -0.012 0.000 2.418 90 I HA 0.512 4.811 4.170 0.214 0.000 0.287 90 I C -2.554 173.548 176.117 -0.025 0.000 1.008 90 I CA -2.137 59.154 61.300 -0.016 0.000 1.104 90 I CB 2.668 40.667 38.000 -0.001 0.000 1.264 90 I HN 0.497 nan 8.210 nan 0.000 0.438 91 P HA 0.184 nan 4.420 nan 0.000 0.269 91 P C -0.995 176.260 177.300 -0.075 0.000 1.209 91 P CA -0.068 63.007 63.100 -0.042 0.000 0.776 91 P CB 0.539 32.221 31.700 -0.029 0.000 0.876 92 L N 1.719 122.884 121.223 -0.097 0.000 2.318 92 L HA 0.429 4.898 4.340 0.214 0.000 0.277 92 L C 1.358 178.122 176.870 -0.177 0.000 1.008 92 L CA -0.711 54.023 54.840 -0.176 0.000 0.846 92 L CB 1.326 43.296 42.059 -0.149 0.000 1.220 92 L HN 0.357 nan 8.230 nan 0.000 0.423 93 A N 1.841 124.539 122.820 -0.205 0.000 2.019 93 A HA -0.023 4.425 4.320 0.214 0.000 0.219 93 A C 1.052 178.539 177.584 -0.161 0.000 1.164 93 A CA 1.130 53.070 52.037 -0.161 0.000 0.644 93 A CB -0.244 18.711 19.000 -0.075 0.000 0.805 93 A HN 0.597 nan 8.150 nan 0.000 0.449 94 T N 2.621 117.050 114.554 -0.208 0.000 2.753 94 T HA 0.475 4.953 4.350 0.214 0.000 0.297 94 T C -2.659 171.968 174.700 -0.122 0.000 0.981 94 T CA -1.266 60.767 62.100 -0.112 0.000 0.956 94 T CB 1.683 70.536 68.868 -0.025 0.000 0.936 94 T HN 0.175 nan 8.240 nan 0.000 0.463 95 P HA 0.165 nan 4.420 nan 0.000 0.274 95 P C -0.694 176.578 177.300 -0.047 0.000 1.260 95 P CA -0.532 62.520 63.100 -0.080 0.000 0.793 95 P CB 0.689 32.337 31.700 -0.088 0.000 1.048 96 Q N -0.015 119.767 119.800 -0.029 0.000 2.891 96 Q HA 0.241 4.709 4.340 0.214 0.000 0.242 96 Q C 0.695 176.687 176.000 -0.014 0.000 0.959 96 Q CA -0.470 55.332 55.803 -0.003 0.000 0.707 96 Q CB 0.079 28.834 28.738 0.030 0.000 1.283 96 Q HN 0.620 nan 8.270 nan 0.000 0.480 97 C N 0.865 120.147 119.300 -0.030 0.000 2.432 97 C HA 0.320 4.909 4.460 0.214 0.000 0.280 97 C C 1.667 176.644 174.990 -0.022 0.000 1.353 97 C CA 0.905 59.902 59.018 -0.036 0.000 1.766 97 C CB -1.045 26.663 27.740 -0.053 0.000 1.924 97 C HN 1.056 nan 8.230 nan 0.000 0.509 98 G N 0.554 109.350 108.800 -0.007 0.000 2.179 98 G HA2 -0.300 3.788 3.960 0.214 0.000 0.260 98 G HA3 -0.300 3.788 3.960 0.214 0.000 0.260 98 G C 0.798 175.697 174.900 -0.001 0.000 0.977 98 G CA 0.842 45.944 45.100 0.003 0.000 0.641 98 G HN 0.637 nan 8.290 nan 0.000 0.533 99 K N -0.733 119.660 120.400 -0.012 0.000 2.474 99 K HA 0.289 4.737 4.320 0.214 0.000 0.204 99 K C 1.657 178.249 176.600 -0.012 0.000 1.220 99 K CA 0.416 56.695 56.287 -0.014 0.000 0.966 99 K CB 0.540 33.023 32.500 -0.028 0.000 1.049 99 K HN 0.696 nan 8.250 nan 0.000 0.554 100 C N 0.018 119.309 119.300 -0.015 0.000 2.480 100 C HA 0.356 4.945 4.460 0.214 0.000 0.358 100 C C 1.744 176.737 174.990 0.006 0.000 1.309 100 C CA -0.767 58.241 59.018 -0.016 0.000 2.465 100 C CB 1.136 28.855 27.740 -0.036 0.000 2.379 100 C HN 0.444 nan 8.230 nan 0.000 0.642 101 R N 0.353 120.859 120.500 0.010 0.000 2.120 101 R HA -0.053 4.416 4.340 0.214 0.000 0.234 101 R C 1.804 178.144 176.300 0.067 0.000 1.123 101 R CA 1.705 57.828 56.100 0.037 0.000 0.975 101 R CB -0.226 30.094 30.300 0.032 0.000 0.866 101 R HN 0.809 nan 8.270 nan 0.000 0.446 102 V N -0.587 119.350 119.914 0.038 0.000 2.323 102 V HA -0.273 3.975 4.120 0.214 0.000 0.244 102 V C 2.379 178.522 176.094 0.081 0.000 1.041 102 V CA 1.529 63.858 62.300 0.048 0.000 1.025 102 V CB -0.351 31.479 31.823 0.012 0.000 0.656 102 V HN 0.501 nan 8.190 nan 0.000 0.451 103 C N 0.161 119.492 119.300 0.051 0.000 2.413 103 C HA -0.168 4.420 4.460 0.214 0.000 0.277 103 C C 2.614 177.647 174.990 0.071 0.000 1.265 103 C CA 1.059 60.111 59.018 0.057 0.000 1.752 103 C CB -1.094 26.662 27.740 0.027 0.000 1.998 103 C HN 0.530 nan 8.230 nan 0.000 0.489 104 K N -0.773 119.669 120.400 0.070 0.000 2.418 104 K HA -0.021 4.427 4.320 0.214 0.000 0.195 104 K C 0.817 177.467 176.600 0.082 0.000 1.035 104 K CA 0.170 56.495 56.287 0.062 0.000 1.003 104 K CB -0.152 32.373 32.500 0.042 0.000 0.793 104 K HN 0.629 nan 8.250 nan 0.000 0.494 105 H N 1.903 120.987 119.070 0.023 0.000 2.683 105 H HA 0.049 4.735 4.556 0.217 0.000 0.339 105 H C -1.902 173.444 175.328 0.030 0.000 1.081 105 H CA -1.739 54.324 56.048 0.025 0.000 1.432 105 H CB 1.627 31.405 29.762 0.026 0.000 1.462 105 H HN -0.149 nan 8.280 nan 0.000 0.557 106 P HA -0.122 nan 4.420 nan 0.000 0.219 106 P C 0.764 178.149 177.300 0.142 0.000 1.146 106 P CA 1.117 64.219 63.100 0.002 0.000 0.808 106 P CB 0.580 32.229 31.700 -0.085 0.000 0.779 107 E N -0.585 119.830 120.200 0.359 0.000 2.201 107 E HA 0.120 4.599 4.350 0.214 0.000 0.193 107 E C 1.453 178.154 176.600 0.169 0.000 0.957 107 E CA 0.327 56.871 56.400 0.240 0.000 0.858 107 E CB -0.757 29.077 29.700 0.224 0.000 0.816 107 E HN 0.124 nan 8.360 nan 0.000 0.475 108 G N 2.550 111.460 108.800 0.183 0.000 2.491 108 G HA2 0.094 4.182 3.960 0.214 0.000 0.242 108 G HA3 0.094 4.182 3.960 0.214 0.000 0.242 108 G C 0.595 175.562 174.900 0.113 0.000 1.266 108 G CA 0.029 45.165 45.100 0.061 0.000 0.844 108 G HN 0.218 nan 8.290 nan 0.000 0.571 109 N N 0.283 119.060 118.700 0.129 0.000 2.075 109 N HA -0.006 4.863 4.740 0.214 0.000 0.226 109 N C 0.028 175.671 175.510 0.221 0.000 1.343 109 N CA -0.403 52.751 53.050 0.173 0.000 0.881 109 N CB 0.272 38.883 38.487 0.206 0.000 1.100 109 N HN 0.312 nan 8.380 nan 0.000 0.495 110 F N 3.730 123.695 119.950 0.025 0.000 2.661 110 F HA 0.341 5.002 4.527 0.223 0.000 0.356 110 F C 0.621 176.418 175.800 -0.004 0.000 1.244 110 F CA -1.574 56.431 58.000 0.009 0.000 1.290 110 F CB -0.847 38.150 39.000 -0.005 0.000 1.677 110 F HN 0.129 nan 8.300 nan 0.000 0.649 111 C N 5.279 124.514 119.300 -0.108 0.000 2.502 111 C HA -0.059 4.530 4.460 0.214 0.000 0.404 111 C C 2.041 176.830 174.990 -0.335 0.000 1.409 111 C CA -0.224 58.696 59.018 -0.164 0.000 1.648 111 C CB -0.677 27.001 27.740 -0.104 0.000 2.571 111 C HN 0.877 nan 8.230 nan 0.000 0.601 112 L N 4.277 125.363 121.223 -0.230 0.000 2.456 112 L HA -0.041 4.427 4.340 0.214 0.000 0.224 112 L C 2.119 178.859 176.870 -0.217 0.000 1.148 112 L CA 0.992 55.690 54.840 -0.237 0.000 0.825 112 L CB -0.481 41.497 42.059 -0.135 0.000 0.937 112 L HN 0.699 nan 8.230 nan 0.000 0.450 113 K N 0.616 120.901 120.400 -0.192 0.000 2.444 113 K HA 0.039 4.487 4.320 0.214 0.000 0.193 113 K C 0.314 176.806 176.600 -0.179 0.000 1.024 113 K CA -0.082 56.111 56.287 -0.156 0.000 1.077 113 K CB -0.800 31.629 32.500 -0.117 0.000 0.833 113 K HN 0.508 nan 8.250 nan 0.000 0.517 114 N N 0.838 119.378 118.700 -0.267 0.000 2.374 114 N HA -0.110 4.759 4.740 0.214 0.000 0.241 114 N C 0.120 175.527 175.510 -0.172 0.000 1.262 114 N CA 0.181 53.079 53.050 -0.254 0.000 0.880 114 N CB 0.502 38.715 38.487 -0.457 0.000 1.105 114 N HN -0.207 nan 8.380 nan 0.000 0.438 115 D N 0.007 120.339 120.400 -0.114 0.000 2.424 115 D HA 0.098 4.866 4.640 0.214 0.000 0.220 115 D C 0.674 176.956 176.300 -0.030 0.000 1.150 115 D CA -0.280 53.678 54.000 -0.070 0.000 0.831 115 D CB -0.004 40.756 40.800 -0.066 0.000 0.981 115 D HN 0.560 nan 8.370 nan 0.000 0.500 116 L N -0.528 120.704 121.223 0.016 0.000 2.168 116 L HA 0.157 4.626 4.340 0.214 0.000 0.203 116 L C 1.943 178.887 176.870 0.123 0.000 1.078 116 L CA 1.317 56.215 54.840 0.097 0.000 0.780 116 L CB -0.450 41.741 42.059 0.220 0.000 0.939 116 L HN -0.118 nan 8.230 nan 0.000 0.451 117 S N -0.391 115.399 115.700 0.150 0.000 2.368 117 S HA 0.054 4.652 4.470 0.214 0.000 0.224 117 S C 0.921 175.555 174.600 0.056 0.000 1.029 117 S CA 1.096 59.373 58.200 0.128 0.000 0.988 117 S CB -0.114 63.163 63.200 0.129 0.000 0.838 117 S HN 0.259 nan 8.310 nan 0.000 0.462 118 M N 1.652 121.267 119.600 0.026 0.000 2.126 118 M HA 0.364 4.972 4.480 0.214 0.000 0.217 118 M C -3.101 173.203 176.300 0.006 0.000 0.873 118 M CA -2.463 52.844 55.300 0.012 0.000 0.707 118 M CB 0.777 33.377 32.600 -0.000 0.000 1.515 118 M HN -0.138 nan 8.290 nan 0.000 0.369 119 P HA 0.279 nan 4.420 nan 0.000 0.271 119 P C 0.410 177.710 177.300 -0.000 0.000 1.220 119 P CA 0.046 63.155 63.100 0.015 0.000 0.768 119 P CB 1.015 32.737 31.700 0.037 0.000 0.848 120 R N 2.143 122.646 120.500 0.006 0.000 2.221 120 R HA 0.230 4.699 4.340 0.214 0.000 0.195 120 R C 1.024 177.348 176.300 0.040 0.000 0.956 120 R CA 0.476 56.586 56.100 0.016 0.000 1.064 120 R CB -0.035 30.282 30.300 0.028 0.000 1.049 120 R HN 0.742 nan 8.270 nan 0.000 0.534 121 G N 2.425 111.274 108.800 0.083 0.000 2.256 121 G HA2 -0.270 3.818 3.960 0.214 0.000 0.272 121 G HA3 -0.270 3.818 3.960 0.214 0.000 0.272 121 G C 0.062 175.173 174.900 0.351 0.000 1.076 121 G CA 0.670 45.897 45.100 0.211 0.000 0.882 121 G HN 0.462 nan 8.290 nan 0.000 0.497 122 T N -3.286 111.362 114.554 0.158 0.000 2.864 122 T HA 0.797 5.275 4.350 0.214 0.000 0.289 122 T C 0.731 175.292 174.700 -0.232 0.000 1.082 122 T CA -1.137 60.971 62.100 0.013 0.000 1.009 122 T CB 1.573 70.456 68.868 0.025 0.000 1.234 122 T HN 0.193 nan 8.240 nan 0.000 0.526 123 M N 1.494 120.839 119.600 -0.426 0.000 2.184 123 M HA 0.164 4.773 4.480 0.214 0.000 0.296 123 M C 1.700 177.905 176.300 -0.159 0.000 1.165 123 M CA -0.113 54.991 55.300 -0.326 0.000 1.175 123 M CB -0.037 32.381 32.600 -0.303 0.000 1.392 123 M HN 0.722 nan 8.290 nan 0.000 0.457 124 Q N 1.182 120.908 119.800 -0.122 0.000 2.181 124 Q HA -0.179 4.290 4.340 0.214 0.000 0.205 124 Q C 1.052 177.011 176.000 -0.068 0.000 0.980 124 Q CA 1.737 57.489 55.803 -0.085 0.000 0.862 124 Q CB -0.510 28.184 28.738 -0.074 0.000 0.905 124 Q HN 0.737 nan 8.270 nan 0.000 0.429 125 D N -1.375 118.984 120.400 -0.069 0.000 2.336 125 D HA 0.036 4.804 4.640 0.214 0.000 0.229 125 D C 0.991 177.267 176.300 -0.039 0.000 1.061 125 D CA 0.790 54.761 54.000 -0.048 0.000 0.875 125 D CB -0.236 40.539 40.800 -0.041 0.000 0.904 125 D HN 0.257 nan 8.370 nan 0.000 0.525 126 G N -0.110 108.665 108.800 -0.043 0.000 2.143 126 G HA2 -0.247 3.841 3.960 0.214 0.000 0.249 126 G HA3 -0.247 3.841 3.960 0.214 0.000 0.249 126 G C 0.406 175.302 174.900 -0.005 0.000 0.981 126 G CA 0.720 45.810 45.100 -0.017 0.000 0.665 126 G HN 0.865 nan 8.290 nan 0.000 0.528 127 T N -2.643 111.892 114.554 -0.031 0.000 2.910 127 T HA 0.783 5.261 4.350 0.214 0.000 0.287 127 T C -0.073 174.606 174.700 -0.035 0.000 1.050 127 T CA 0.293 62.383 62.100 -0.018 0.000 1.011 127 T CB 2.224 71.079 68.868 -0.021 0.000 1.195 127 T HN 1.166 nan 8.240 nan 0.000 0.540 128 S N -0.769 114.947 115.700 0.027 0.000 2.537 128 S HA 0.470 5.068 4.470 0.214 0.000 0.301 128 S C 0.576 175.233 174.600 0.095 0.000 1.092 128 S CA -0.946 57.342 58.200 0.147 0.000 1.048 128 S CB 0.967 64.272 63.200 0.176 0.000 1.053 128 S HN 0.653 nan 8.310 nan 0.000 0.501 129 R N 2.004 122.580 120.500 0.127 0.000 2.334 129 R HA 0.228 4.697 4.340 0.214 0.000 0.216 129 R C -0.972 175.168 176.300 -0.268 0.000 0.905 129 R CA 0.229 56.233 56.100 -0.160 0.000 1.064 129 R CB -0.324 29.814 30.300 -0.270 0.000 1.046 129 R HN 0.503 nan 8.270 nan 0.000 0.508 130 F N 0.040 120.008 119.950 0.030 0.000 2.482 130 F HA 0.387 5.042 4.527 0.213 0.000 0.331 130 F C 0.421 176.208 175.800 -0.021 0.000 1.115 130 F CA -0.718 57.257 58.000 -0.042 0.000 0.955 130 F CB 1.982 40.895 39.000 -0.147 0.000 1.136 130 F HN -0.340 nan 8.300 nan 0.000 0.452 131 T N 1.900 116.567 114.554 0.190 0.000 2.876 131 T HA 0.531 5.009 4.350 0.214 0.000 0.289 131 T C -1.487 173.287 174.700 0.124 0.000 1.014 131 T CA -0.637 61.538 62.100 0.124 0.000 0.986 131 T CB 1.724 70.648 68.868 0.094 0.000 1.021 131 T HN 0.753 nan 8.240 nan 0.000 0.458 132 C N 3.792 123.176 119.300 0.140 0.000 2.642 132 C HA 0.582 5.170 4.460 0.214 0.000 0.344 132 C C 0.516 175.671 174.990 0.276 0.000 1.110 132 C CA -0.541 58.591 59.018 0.191 0.000 1.298 132 C CB -0.136 27.699 27.740 0.158 0.000 1.827 132 C HN 1.088 nan 8.230 nan 0.000 0.467 133 R N 3.852 124.477 120.500 0.208 0.000 3.641 133 R HA -0.195 4.274 4.340 0.214 0.000 0.286 133 R C 1.162 177.530 176.300 0.114 0.000 1.153 133 R CA 1.162 57.350 56.100 0.146 0.000 0.775 133 R CB -2.003 28.375 30.300 0.129 0.000 1.215 133 R HN 2.082 nan 8.270 nan 0.000 0.474 134 G N -0.403 108.462 108.800 0.109 0.000 2.184 134 G HA2 -0.375 3.713 3.960 0.214 0.000 0.264 134 G HA3 -0.375 3.713 3.960 0.214 0.000 0.264 134 G C 0.018 174.975 174.900 0.094 0.000 0.975 134 G CA 0.925 46.075 45.100 0.083 0.000 0.642 134 G HN 0.391 nan 8.290 nan 0.000 0.536 135 K N 1.404 121.888 120.400 0.140 0.000 2.182 135 K HA 0.536 4.984 4.320 0.214 0.000 0.262 135 K C -2.447 174.221 176.600 0.114 0.000 0.957 135 K CA -2.162 54.210 56.287 0.142 0.000 0.842 135 K CB 2.205 34.847 32.500 0.237 0.000 1.099 135 K HN 0.003 nan 8.250 nan 0.000 0.438 136 P HA 0.075 nan 4.420 nan 0.000 0.268 136 P C -0.655 176.627 177.300 -0.031 0.000 1.205 136 P CA 0.026 63.138 63.100 0.020 0.000 0.771 136 P CB 0.530 32.218 31.700 -0.020 0.000 0.858 137 I N 2.712 123.267 120.570 -0.024 0.000 2.509 137 I HA 0.267 4.565 4.170 0.214 0.000 0.293 137 I C 1.030 177.134 176.117 -0.020 0.000 1.020 137 I CA -0.885 60.365 61.300 -0.082 0.000 1.088 137 I CB 0.805 38.725 38.000 -0.133 0.000 1.267 137 I HN 0.372 nan 8.210 nan 0.000 0.430 138 H N 4.638 123.765 119.070 0.095 0.000 2.771 138 H HA 0.201 4.886 4.556 0.215 0.000 0.364 138 H C 0.172 175.627 175.328 0.212 0.000 1.133 138 H CA 0.319 56.480 56.048 0.187 0.000 1.423 138 H CB 0.773 30.620 29.762 0.141 0.000 1.425 138 H HN 0.458 nan 8.280 nan 0.000 0.606 139 H N 1.023 120.320 119.070 0.378 0.000 2.544 139 H HA 0.083 4.767 4.556 0.214 0.000 0.365 139 H C -0.495 175.035 175.328 0.337 0.000 1.268 139 H CA -0.031 56.231 56.048 0.356 0.000 1.400 139 H CB 1.003 30.924 29.762 0.265 0.000 1.538 139 H HN 0.333 nan 8.280 nan 0.000 0.597 140 F N 1.485 121.567 119.950 0.220 0.000 2.539 140 F HA 0.191 4.846 4.527 0.214 0.000 0.328 140 F C 0.002 175.852 175.800 0.084 0.000 1.148 140 F CA -0.919 57.144 58.000 0.105 0.000 0.940 140 F CB 0.230 39.256 39.000 0.042 0.000 1.194 140 F HN 0.563 nan 8.300 nan 0.000 0.438 141 L N 6.063 127.041 121.223 -0.409 0.000 3.839 141 L HA -0.283 4.185 4.340 0.214 0.000 0.416 141 L C 1.214 177.980 176.870 -0.173 0.000 1.195 141 L CA 0.895 55.484 54.840 -0.419 0.000 0.946 141 L CB -1.889 39.722 42.059 -0.746 0.000 1.891 141 L HN 1.207 nan 8.230 nan 0.000 0.963 142 G N -0.853 107.922 108.800 -0.042 0.000 2.212 142 G HA2 -0.406 3.682 3.960 0.214 0.000 0.267 142 G HA3 -0.406 3.682 3.960 0.214 0.000 0.267 142 G C 0.733 175.661 174.900 0.045 0.000 1.002 142 G CA 1.564 46.662 45.100 -0.002 0.000 0.729 142 G HN 0.708 nan 8.290 nan 0.000 0.517 143 T N -4.823 109.777 114.554 0.077 0.000 3.272 143 T HA 0.451 4.929 4.350 0.214 0.000 0.247 143 T C 1.167 175.967 174.700 0.168 0.000 0.990 143 T CA 1.084 63.235 62.100 0.085 0.000 1.213 143 T CB 0.158 69.038 68.868 0.021 0.000 1.124 143 T HN 1.306 nan 8.240 nan 0.000 0.401 144 S N 2.142 117.957 115.700 0.191 0.000 3.341 144 S HA -0.126 4.472 4.470 0.214 0.000 0.414 144 S C 0.840 175.490 174.600 0.085 0.000 0.869 144 S CA 0.722 59.020 58.200 0.163 0.000 1.349 144 S CB -1.639 61.711 63.200 0.251 0.000 0.938 144 S HN 1.095 nan 8.310 nan 0.000 0.615 145 T N -2.298 112.257 114.554 0.002 0.000 3.086 145 T HA 0.296 4.775 4.350 0.214 0.000 0.250 145 T C 0.280 175.096 174.700 0.193 0.000 1.074 145 T CA -0.145 61.967 62.100 0.021 0.000 0.988 145 T CB -0.140 68.734 68.868 0.010 0.000 0.988 145 T HN 0.316 nan 8.240 nan 0.000 0.530 146 F N 2.924 122.943 119.950 0.115 0.000 2.660 146 F HA 0.693 5.348 4.527 0.214 0.000 0.342 146 F C 0.721 176.601 175.800 0.133 0.000 1.195 146 F CA -1.515 56.616 58.000 0.218 0.000 1.300 146 F CB -0.905 38.185 39.000 0.149 0.000 1.616 146 F HN 0.184 nan 8.300 nan 0.000 0.592 147 S N -0.305 115.424 115.700 0.049 0.000 2.542 147 S HA 0.249 4.847 4.470 0.214 0.000 0.276 147 S C 0.558 174.864 174.600 -0.490 0.000 1.148 147 S CA -0.534 57.604 58.200 -0.103 0.000 0.886 147 S CB 1.273 64.431 63.200 -0.071 0.000 1.109 147 S HN 0.409 nan 8.310 nan 0.000 0.458 148 Q N 1.147 120.732 119.800 -0.359 0.000 2.170 148 Q HA -0.017 4.451 4.340 0.214 0.000 0.203 148 Q C -0.616 174.982 176.000 -0.669 0.000 0.976 148 Q CA 1.490 56.951 55.803 -0.570 0.000 0.858 148 Q CB 0.040 28.701 28.738 -0.127 0.000 0.907 148 Q HN 0.666 nan 8.270 nan 0.000 0.433 149 Y N -1.649 118.537 120.300 -0.190 0.000 2.492 149 Y HA 0.429 5.108 4.550 0.214 0.000 0.346 149 Y C -0.097 175.821 175.900 0.030 0.000 0.997 149 Y CA -0.782 57.260 58.100 -0.097 0.000 1.025 149 Y CB 2.477 40.917 38.460 -0.033 0.000 1.263 149 Y HN -0.310 nan 8.280 nan 0.000 0.454 150 T N 1.384 116.045 114.554 0.179 0.000 2.865 150 T HA 0.792 5.270 4.350 0.214 0.000 0.294 150 T C -1.875 172.890 174.700 0.107 0.000 1.119 150 T CA -0.569 61.669 62.100 0.231 0.000 1.007 150 T CB 1.281 70.282 68.868 0.222 0.000 1.225 150 T HN 0.340 nan 8.240 nan 0.000 0.515 151 V N 3.069 123.010 119.914 0.045 0.000 2.531 151 V HA 0.738 4.986 4.120 0.214 0.000 0.301 151 V C -0.180 175.939 176.094 0.041 0.000 1.034 151 V CA -0.728 61.574 62.300 0.003 0.000 0.865 151 V CB 1.290 33.069 31.823 -0.072 0.000 0.995 151 V HN 0.847 nan 8.190 nan 0.000 0.424 152 V N 0.319 120.243 119.914 0.017 0.000 2.914 152 V HA 0.676 4.924 4.120 0.214 0.000 0.314 152 V C -0.382 175.700 176.094 -0.019 0.000 1.084 152 V CA -0.817 61.487 62.300 0.006 0.000 0.963 152 V CB 2.150 33.981 31.823 0.015 0.000 1.025 152 V HN 0.744 nan 8.190 nan 0.000 0.432 153 D N 2.115 122.495 120.400 -0.034 0.000 2.423 153 D HA 0.037 4.806 4.640 0.214 0.000 0.238 153 D C 0.938 177.233 176.300 -0.009 0.000 1.142 153 D CA 0.612 54.596 54.000 -0.025 0.000 0.884 153 D CB 1.821 42.595 40.800 -0.044 0.000 1.199 153 D HN 0.954 nan 8.370 nan 0.000 0.438 154 E N 1.549 121.759 120.200 0.016 0.000 2.118 154 E HA -0.204 4.274 4.350 0.214 0.000 0.195 154 E C 1.983 178.585 176.600 0.004 0.000 0.992 154 E CA 0.965 57.378 56.400 0.023 0.000 0.804 154 E CB -0.060 29.678 29.700 0.065 0.000 0.741 154 E HN 0.635 nan 8.360 nan 0.000 0.458 155 I N -1.811 118.753 120.570 -0.011 0.000 3.083 155 I HA -0.026 4.273 4.170 0.214 0.000 0.273 155 I C 1.065 177.161 176.117 -0.034 0.000 1.297 155 I CA 0.747 62.032 61.300 -0.024 0.000 1.452 155 I CB 0.248 38.224 38.000 -0.040 0.000 1.078 155 I HN -0.125 nan 8.210 nan 0.000 0.484 156 S N 0.738 116.416 115.700 -0.036 0.000 2.562 156 S HA 0.449 5.047 4.470 0.214 0.000 0.246 156 S C -0.130 174.447 174.600 -0.038 0.000 1.056 156 S CA -0.309 57.862 58.200 -0.049 0.000 1.042 156 S CB 0.462 63.630 63.200 -0.053 0.000 0.822 156 S HN 0.307 nan 8.310 nan 0.000 0.465 157 V N 1.096 120.995 119.914 -0.025 0.000 2.851 157 V HA 0.840 5.089 4.120 0.214 0.000 0.307 157 V C -1.685 174.404 176.094 -0.008 0.000 1.129 157 V CA -0.626 61.664 62.300 -0.018 0.000 0.932 157 V CB 1.886 33.702 31.823 -0.012 0.000 1.024 157 V HN 0.261 nan 8.190 nan 0.000 0.426 158 A N 5.518 128.335 122.820 -0.005 0.000 2.343 158 A HA 0.719 5.167 4.320 0.214 0.000 0.316 158 A C -0.492 177.096 177.584 0.007 0.000 1.104 158 A CA -0.747 51.295 52.037 0.007 0.000 0.768 158 A CB 1.315 20.325 19.000 0.017 0.000 1.213 158 A HN 0.909 nan 8.150 nan 0.000 0.456 159 K N 2.300 122.706 120.400 0.009 0.000 2.401 159 K HA 0.446 4.894 4.320 0.214 0.000 0.278 159 K C -0.372 176.236 176.600 0.012 0.000 1.018 159 K CA 0.056 56.348 56.287 0.009 0.000 0.981 159 K CB 0.158 32.664 32.500 0.009 0.000 0.933 159 K HN 0.703 nan 8.250 nan 0.000 0.477 160 I N -0.891 119.686 120.570 0.010 0.000 3.145 160 I HA 0.360 4.658 4.170 0.214 0.000 0.313 160 I C -0.422 175.702 176.117 0.012 0.000 1.122 160 I CA -1.284 60.024 61.300 0.014 0.000 0.987 160 I CB 1.439 39.448 38.000 0.015 0.000 1.236 160 I HN 0.484 nan 8.210 nan 0.000 0.453 161 D N 2.021 122.431 120.400 0.016 0.000 2.583 161 D HA 0.029 4.798 4.640 0.214 0.000 0.232 161 D C 1.101 177.406 176.300 0.009 0.000 1.128 161 D CA 0.791 54.798 54.000 0.012 0.000 0.859 161 D CB 1.723 42.532 40.800 0.015 0.000 1.169 161 D HN 0.753 nan 8.370 nan 0.000 0.481 162 A N 3.763 126.586 122.820 0.005 0.000 2.125 162 A HA 0.013 4.462 4.320 0.214 0.000 0.219 162 A C 1.825 179.411 177.584 0.004 0.000 1.156 162 A CA 1.607 53.646 52.037 0.003 0.000 0.671 162 A CB -0.139 18.862 19.000 0.001 0.000 0.794 162 A HN 0.602 nan 8.150 nan 0.000 0.459 163 A N 0.098 122.920 122.820 0.004 0.000 2.308 163 A HA 0.407 4.856 4.320 0.214 0.000 0.217 163 A C 1.155 178.748 177.584 0.014 0.000 1.216 163 A CA 0.529 52.568 52.037 0.004 0.000 0.864 163 A CB -0.523 18.474 19.000 -0.004 0.000 0.902 163 A HN 0.605 nan 8.150 nan 0.000 0.499 164 S N 1.252 116.966 115.700 0.023 0.000 2.580 164 S HA 0.466 5.065 4.470 0.214 0.000 0.274 164 S C -2.761 171.864 174.600 0.041 0.000 1.329 164 S CA -1.383 56.845 58.200 0.047 0.000 1.036 164 S CB 0.612 63.847 63.200 0.058 0.000 0.919 164 S HN 0.230 nan 8.310 nan 0.000 0.515 165 P HA 0.250 nan 4.420 nan 0.000 0.280 165 P C 0.613 177.919 177.300 0.009 0.000 1.386 165 P CA -0.457 62.671 63.100 0.046 0.000 0.899 165 P CB 0.455 32.208 31.700 0.088 0.000 1.098 166 L N 2.482 123.706 121.223 0.001 0.000 2.187 166 L HA -0.174 4.294 4.340 0.214 0.000 0.213 166 L C 2.376 179.236 176.870 -0.017 0.000 1.100 166 L CA 1.441 56.274 54.840 -0.011 0.000 0.765 166 L CB -0.721 41.336 42.059 -0.002 0.000 0.904 166 L HN 0.381 nan 8.230 nan 0.000 0.437 167 E N 1.062 121.258 120.200 -0.008 0.000 2.478 167 E HA -0.180 4.299 4.350 0.214 0.000 0.198 167 E C 1.384 177.961 176.600 -0.037 0.000 1.046 167 E CA 0.956 57.351 56.400 -0.008 0.000 0.870 167 E CB 0.099 29.801 29.700 0.003 0.000 0.818 167 E HN 0.531 nan 8.360 nan 0.000 0.527 168 K N 0.460 120.814 120.400 -0.075 0.000 2.286 168 K HA 0.063 4.511 4.320 0.214 0.000 0.203 168 K C 2.209 178.639 176.600 -0.284 0.000 1.078 168 K CA 0.903 57.087 56.287 -0.172 0.000 0.957 168 K CB 0.234 32.625 32.500 -0.182 0.000 1.018 168 K HN 0.090 nan 8.250 nan 0.000 0.484 169 V N 0.690 120.438 119.914 -0.277 0.000 3.305 169 V HA -0.153 4.096 4.120 0.214 0.000 0.269 169 V C 2.384 178.395 176.094 -0.138 0.000 1.157 169 V CA 1.004 63.130 62.300 -0.289 0.000 1.157 169 V CB -1.644 30.062 31.823 -0.196 0.000 0.772 169 V HN 0.436 nan 8.190 nan 0.000 0.498 170 C N -0.161 119.085 119.300 -0.089 0.000 2.403 170 C HA -0.096 4.493 4.460 0.214 0.000 0.282 170 C C 2.397 177.370 174.990 -0.029 0.000 1.297 170 C CA 0.670 59.663 59.018 -0.040 0.000 1.785 170 C CB -1.948 25.785 27.740 -0.012 0.000 1.963 170 C HN 0.579 nan 8.230 nan 0.000 0.507 171 L N 0.430 121.623 121.223 -0.049 0.000 2.291 171 L HA 0.012 4.481 4.340 0.214 0.000 0.214 171 L C 2.691 179.605 176.870 0.073 0.000 1.120 171 L CA 1.103 55.945 54.840 0.004 0.000 0.799 171 L CB -0.488 41.562 42.059 -0.015 0.000 0.925 171 L HN 0.334 nan 8.230 nan 0.000 0.446 172 I N 0.098 120.693 120.570 0.041 0.000 2.567 172 I HA -0.176 4.122 4.170 0.214 0.000 0.257 172 I C 2.423 178.669 176.117 0.215 0.000 1.184 172 I CA 1.145 62.516 61.300 0.119 0.000 1.451 172 I CB -0.526 37.507 38.000 0.055 0.000 1.089 172 I HN 0.253 nan 8.210 nan 0.000 0.441 173 G N -0.975 107.912 108.800 0.145 0.000 2.559 173 G HA2 -0.172 3.916 3.960 0.214 0.000 0.216 173 G HA3 -0.172 3.916 3.960 0.214 0.000 0.216 173 G C 1.176 176.196 174.900 0.200 0.000 1.126 173 G CA 0.915 46.097 45.100 0.136 0.000 0.778 173 G HN 0.513 nan 8.290 nan 0.000 0.543 174 C N -2.755 116.700 119.300 0.257 0.000 3.269 174 C HA 0.443 5.031 4.460 0.214 0.000 0.227 174 C C 2.815 177.955 174.990 0.249 0.000 2.518 174 C CA 1.473 60.680 59.018 0.316 0.000 1.174 174 C CB -0.429 27.375 27.740 0.106 0.000 1.363 174 C HN 0.312 nan 8.230 nan 0.000 0.689 175 G N 0.236 109.126 108.800 0.149 0.000 2.404 175 G HA2 -0.087 4.001 3.960 0.214 0.000 0.215 175 G HA3 -0.087 4.001 3.960 0.214 0.000 0.215 175 G C 1.326 176.265 174.900 0.065 0.000 1.174 175 G CA 1.319 46.486 45.100 0.113 0.000 0.780 175 G HN 0.595 nan 8.290 nan 0.000 0.537 176 F N 2.465 122.399 119.950 -0.026 0.000 2.046 176 F HA -0.113 4.545 4.527 0.219 0.000 0.297 176 F C 2.892 178.617 175.800 -0.125 0.000 1.123 176 F CA 2.062 60.002 58.000 -0.100 0.000 1.199 176 F CB -0.464 38.422 39.000 -0.190 0.000 0.972 176 F HN 0.154 nan 8.300 nan 0.000 0.474 177 S N -0.279 115.243 115.700 -0.297 0.000 2.370 177 S HA -0.203 4.395 4.470 0.214 0.000 0.226 177 S C 1.948 176.351 174.600 -0.327 0.000 1.033 177 S CA 1.742 59.674 58.200 -0.448 0.000 1.011 177 S CB -0.836 62.001 63.200 -0.606 0.000 0.852 177 S HN 0.518 nan 8.310 nan 0.000 0.457 178 T N 1.584 115.996 114.554 -0.237 0.000 2.684 178 T HA -0.070 4.409 4.350 0.214 0.000 0.267 178 T C 2.070 176.688 174.700 -0.137 0.000 1.036 178 T CA 1.481 63.515 62.100 -0.110 0.000 1.148 178 T CB -0.852 68.049 68.868 0.056 0.000 0.863 178 T HN 0.564 nan 8.240 nan 0.000 0.436 179 G N -0.581 108.113 108.800 -0.178 0.000 2.394 179 G HA2 -0.174 3.914 3.960 0.214 0.000 0.215 179 G HA3 -0.174 3.914 3.960 0.214 0.000 0.215 179 G C 1.393 176.131 174.900 -0.270 0.000 1.165 179 G CA 0.484 45.470 45.100 -0.191 0.000 0.784 179 G HN 0.508 nan 8.290 nan 0.000 0.535 180 Y N 1.755 121.724 120.300 -0.550 0.000 2.114 180 Y HA -0.019 4.661 4.550 0.217 0.000 0.284 180 Y C 2.850 178.549 175.900 -0.335 0.000 1.143 180 Y CA 1.843 59.620 58.100 -0.540 0.000 1.135 180 Y CB -0.489 37.366 38.460 -1.008 0.000 0.980 180 Y HN 0.137 nan 8.280 nan 0.000 0.499 181 G N -1.210 107.512 108.800 -0.131 0.000 2.442 181 G HA2 -0.256 3.832 3.960 0.214 0.000 0.219 181 G HA3 -0.256 3.832 3.960 0.214 0.000 0.219 181 G C 1.809 176.496 174.900 -0.354 0.000 1.141 181 G CA 1.106 45.955 45.100 -0.418 0.000 0.763 181 G HN 0.447 nan 8.290 nan 0.000 0.554 182 S N 0.860 116.422 115.700 -0.230 0.000 2.383 182 S HA -0.031 4.567 4.470 0.214 0.000 0.229 182 S C 2.679 177.282 174.600 0.005 0.000 1.030 182 S CA 1.289 59.444 58.200 -0.074 0.000 1.002 182 S CB -0.238 62.974 63.200 0.019 0.000 0.829 182 S HN 0.613 nan 8.310 nan 0.000 0.467 183 A N 1.093 123.776 122.820 -0.228 0.000 1.861 183 A HA 0.074 4.523 4.320 0.214 0.000 0.212 183 A C 2.414 179.845 177.584 -0.255 0.000 1.199 183 A CA 1.259 53.148 52.037 -0.246 0.000 0.613 183 A CB -0.812 17.885 19.000 -0.506 0.000 0.846 183 A HN 0.498 nan 8.150 nan 0.000 0.446 184 V N -2.001 117.691 119.914 -0.370 0.000 2.649 184 V HA 0.032 4.280 4.120 0.214 0.000 0.248 184 V C 1.972 177.926 176.094 -0.233 0.000 1.054 184 V CA 2.386 64.489 62.300 -0.328 0.000 1.073 184 V CB -0.450 31.126 31.823 -0.411 0.000 0.699 184 V HN 0.520 nan 8.190 nan 0.000 0.463 185 K N -0.430 119.811 120.400 -0.264 0.000 2.306 185 K HA 0.197 4.645 4.320 0.214 0.000 0.200 185 K C 1.879 178.381 176.600 -0.164 0.000 1.083 185 K CA 1.062 57.203 56.287 -0.244 0.000 0.959 185 K CB 0.721 32.955 32.500 -0.444 0.000 0.994 185 K HN 0.341 nan 8.250 nan 0.000 0.492 186 V N 1.163 120.990 119.914 -0.146 0.000 2.341 186 V HA -0.011 4.238 4.120 0.214 0.000 0.240 186 V C 2.332 178.419 176.094 -0.011 0.000 1.035 186 V CA 1.822 64.081 62.300 -0.068 0.000 1.033 186 V CB -0.228 31.566 31.823 -0.050 0.000 0.678 186 V HN 0.418 nan 8.190 nan 0.000 0.464 187 A N -1.046 121.789 122.820 0.024 0.000 1.930 187 A HA -0.127 4.322 4.320 0.214 0.000 0.217 187 A C 1.246 178.801 177.584 -0.047 0.000 1.175 187 A CA 1.160 53.222 52.037 0.042 0.000 0.627 187 A CB -0.395 18.654 19.000 0.081 0.000 0.815 187 A HN 0.600 nan 8.150 nan 0.000 0.443 188 K N -0.854 119.462 120.400 -0.140 0.000 3.393 188 K HA -0.108 4.340 4.320 0.214 0.000 0.272 188 K C -0.510 175.862 176.600 -0.380 0.000 1.004 188 K CA 0.287 56.470 56.287 -0.174 0.000 0.764 188 K CB -2.019 30.452 32.500 -0.048 0.000 1.373 188 K HN 0.259 nan 8.250 nan 0.000 0.458 189 V N 1.477 121.015 119.914 -0.627 0.000 2.788 189 V HA -0.025 4.223 4.120 0.214 0.000 0.307 189 V C 1.273 177.125 176.094 -0.404 0.000 1.069 189 V CA 0.814 62.523 62.300 -0.985 0.000 1.173 189 V CB 1.024 32.485 31.823 -0.604 0.000 0.925 189 V HN 0.548 nan 8.190 nan 0.000 0.492 190 T N 2.527 116.971 114.554 -0.183 0.000 2.945 190 T HA 0.465 4.944 4.350 0.214 0.000 0.286 190 T C -0.318 174.405 174.700 0.038 0.000 1.025 190 T CA -0.767 61.345 62.100 0.020 0.000 1.039 190 T CB 1.343 70.303 68.868 0.152 0.000 1.068 190 T HN 0.661 nan 8.240 nan 0.000 0.497 191 Q N 0.202 120.017 119.800 0.024 0.000 2.315 191 Q HA 0.348 4.817 4.340 0.214 0.000 0.289 191 Q C 1.441 177.469 176.000 0.047 0.000 1.044 191 Q CA 1.448 57.267 55.803 0.026 0.000 0.920 191 Q CB -0.384 28.364 28.738 0.017 0.000 1.214 191 Q HN 1.294 nan 8.270 nan 0.000 0.392 192 G N 2.377 111.204 108.800 0.046 0.000 2.184 192 G HA2 -0.329 3.760 3.960 0.214 0.000 0.264 192 G HA3 -0.329 3.760 3.960 0.214 0.000 0.264 192 G C 0.081 175.026 174.900 0.076 0.000 0.975 192 G CA 0.446 45.576 45.100 0.050 0.000 0.642 192 G HN 0.952 nan 8.290 nan 0.000 0.536 193 S N -0.637 115.136 115.700 0.120 0.000 2.632 193 S HA 0.685 5.283 4.470 0.214 0.000 0.267 193 S C 0.139 174.840 174.600 0.168 0.000 1.276 193 S CA 0.494 58.808 58.200 0.189 0.000 0.998 193 S CB 1.833 65.266 63.200 0.388 0.000 0.953 193 S HN 0.535 nan 8.310 nan 0.000 0.547 194 T N 1.418 116.074 114.554 0.170 0.000 2.794 194 T HA 0.543 5.022 4.350 0.214 0.000 0.280 194 T C -0.596 174.228 174.700 0.207 0.000 0.987 194 T CA -0.422 61.761 62.100 0.139 0.000 0.993 194 T CB 0.137 69.054 68.868 0.081 0.000 0.939 194 T HN 0.769 nan 8.240 nan 0.000 0.449 195 C N 2.859 122.279 119.300 0.201 0.000 2.507 195 C HA 0.916 5.504 4.460 0.214 0.000 0.319 195 C C 0.326 175.431 174.990 0.192 0.000 1.208 195 C CA -0.851 58.335 59.018 0.280 0.000 1.619 195 C CB 0.766 28.689 27.740 0.305 0.000 2.230 195 C HN 1.014 nan 8.230 nan 0.000 0.492 196 A N 2.256 125.219 122.820 0.238 0.000 2.343 196 A HA 0.817 5.265 4.320 0.214 0.000 0.316 196 A C -1.108 176.642 177.584 0.277 0.000 1.104 196 A CA -0.305 51.814 52.037 0.137 0.000 0.768 196 A CB 0.899 19.953 19.000 0.091 0.000 1.213 196 A HN 0.736 nan 8.150 nan 0.000 0.456 197 V N 2.870 122.859 119.914 0.126 0.000 2.376 197 V HA 0.363 4.611 4.120 0.214 0.000 0.287 197 V C -1.213 174.948 176.094 0.111 0.000 1.015 197 V CA -0.228 62.202 62.300 0.217 0.000 0.834 197 V CB 0.677 32.549 31.823 0.082 0.000 1.001 197 V HN 0.714 nan 8.190 nan 0.000 0.428 198 F N 3.187 123.227 119.950 0.151 0.000 2.390 198 F HA 0.707 5.367 4.527 0.222 0.000 0.361 198 F C 0.957 176.831 175.800 0.123 0.000 1.124 198 F CA 0.042 58.116 58.000 0.124 0.000 1.149 198 F CB 1.349 40.418 39.000 0.114 0.000 1.160 198 F HN 0.754 nan 8.300 nan 0.000 0.501 199 G N 4.126 113.070 108.800 0.239 0.000 3.355 199 G HA2 -0.109 3.979 3.960 0.214 0.000 0.686 199 G HA3 -0.109 3.979 3.960 0.214 0.000 0.686 199 G C -0.863 174.124 174.900 0.145 0.000 1.097 199 G CA -1.110 44.103 45.100 0.189 0.000 0.881 199 G HN 0.671 nan 8.290 nan 0.000 0.550 200 L N 2.763 124.066 121.223 0.134 0.000 3.141 200 L HA 0.458 4.926 4.340 0.214 0.000 0.263 200 L C 1.559 178.489 176.870 0.099 0.000 1.312 200 L CA 0.026 54.937 54.840 0.119 0.000 1.012 200 L CB 0.224 42.380 42.059 0.162 0.000 1.408 200 L HN 0.767 nan 8.230 nan 0.000 0.559 201 G N -0.457 108.397 108.800 0.090 0.000 2.494 201 G HA2 0.324 4.413 3.960 0.214 0.000 0.270 201 G HA3 0.324 4.413 3.960 0.214 0.000 0.270 201 G C 1.051 175.994 174.900 0.071 0.000 1.423 201 G CA 0.248 45.393 45.100 0.075 0.000 1.055 201 G HN 0.258 nan 8.290 nan 0.000 0.536 202 G N -1.403 107.437 108.800 0.066 0.000 2.422 202 G HA2 -0.123 3.965 3.960 0.214 0.000 0.218 202 G HA3 -0.123 3.965 3.960 0.214 0.000 0.218 202 G C 1.596 176.537 174.900 0.069 0.000 1.146 202 G CA 1.448 46.590 45.100 0.071 0.000 0.769 202 G HN 0.402 nan 8.290 nan 0.000 0.547 203 V N 1.305 121.256 119.914 0.062 0.000 2.379 203 V HA 0.019 4.267 4.120 0.214 0.000 0.245 203 V C 3.111 179.216 176.094 0.019 0.000 1.044 203 V CA 1.781 64.106 62.300 0.042 0.000 1.036 203 V CB -0.952 30.907 31.823 0.060 0.000 0.664 203 V HN 0.414 nan 8.190 nan 0.000 0.453 204 G N 0.060 108.887 108.800 0.044 0.000 2.422 204 G HA2 -0.182 3.907 3.960 0.214 0.000 0.218 204 G HA3 -0.182 3.907 3.960 0.214 0.000 0.218 204 G C 1.584 176.488 174.900 0.008 0.000 1.146 204 G CA 0.784 45.903 45.100 0.032 0.000 0.769 204 G HN 0.463 nan 8.290 nan 0.000 0.547 205 L N 0.794 122.040 121.223 0.038 0.000 2.083 205 L HA -0.084 4.385 4.340 0.214 0.000 0.209 205 L C 3.084 179.982 176.870 0.046 0.000 1.083 205 L CA 1.229 56.099 54.840 0.049 0.000 0.752 205 L CB -0.335 41.770 42.059 0.078 0.000 0.899 205 L HN 0.155 nan 8.230 nan 0.000 0.433 206 S N -0.744 114.976 115.700 0.033 0.000 2.428 206 S HA -0.088 4.511 4.470 0.214 0.000 0.230 206 S C 2.038 176.578 174.600 -0.100 0.000 1.014 206 S CA 0.714 58.919 58.200 0.010 0.000 0.957 206 S CB -0.012 63.144 63.200 -0.072 0.000 0.784 206 S HN 0.147 nan 8.310 nan 0.000 0.499 207 V N 2.153 121.965 119.914 -0.170 0.000 2.358 207 V HA -0.149 4.099 4.120 0.214 0.000 0.246 207 V C 2.039 177.942 176.094 -0.319 0.000 1.047 207 V CA 1.468 63.553 62.300 -0.359 0.000 1.035 207 V CB -0.588 30.954 31.823 -0.469 0.000 0.658 207 V HN 0.458 nan 8.190 nan 0.000 0.452 208 I N -0.776 119.693 120.570 -0.168 0.000 2.179 208 I HA -0.323 3.975 4.170 0.214 0.000 0.242 208 I C 2.543 178.630 176.117 -0.051 0.000 1.088 208 I CA 1.841 63.080 61.300 -0.101 0.000 1.357 208 I CB -0.320 37.661 38.000 -0.031 0.000 1.051 208 I HN 0.277 nan 8.210 nan 0.000 0.409 209 M N 0.295 119.911 119.600 0.026 0.000 2.082 209 M HA -0.194 4.414 4.480 0.214 0.000 0.258 209 M C 2.383 178.733 176.300 0.085 0.000 1.069 209 M CA 2.268 57.651 55.300 0.139 0.000 1.102 209 M CB -0.960 31.825 32.600 0.309 0.000 1.336 209 M HN 0.402 nan 8.290 nan 0.000 0.404 210 G N -0.559 108.170 108.800 -0.118 0.000 2.421 210 G HA2 -0.213 3.875 3.960 0.214 0.000 0.216 210 G HA3 -0.213 3.875 3.960 0.214 0.000 0.216 210 G C 1.496 176.185 174.900 -0.352 0.000 1.171 210 G CA 1.103 45.879 45.100 -0.540 0.000 0.775 210 G HN 0.493 nan 8.290 nan 0.000 0.543 211 C N 0.172 119.305 119.300 -0.278 0.000 2.413 211 C HA 0.005 4.593 4.460 0.214 0.000 0.276 211 C C 2.733 177.662 174.990 -0.101 0.000 1.248 211 C CA 1.240 60.145 59.018 -0.188 0.000 1.742 211 C CB -0.679 26.974 27.740 -0.145 0.000 2.017 211 C HN 0.581 nan 8.230 nan 0.000 0.481 212 K N 1.153 121.517 120.400 -0.059 0.000 2.057 212 K HA -0.111 4.337 4.320 0.214 0.000 0.206 212 K C 2.136 178.738 176.600 0.004 0.000 1.050 212 K CA 1.522 57.805 56.287 -0.008 0.000 0.935 212 K CB -0.305 32.210 32.500 0.026 0.000 0.715 212 K HN 0.398 nan 8.250 nan 0.000 0.439 213 A N 0.896 123.721 122.820 0.007 0.000 1.972 213 A HA -0.084 4.364 4.320 0.214 0.000 0.219 213 A C 2.190 179.765 177.584 -0.016 0.000 1.169 213 A CA 1.804 53.864 52.037 0.039 0.000 0.635 213 A CB -0.621 18.440 19.000 0.101 0.000 0.810 213 A HN 0.475 nan 8.150 nan 0.000 0.446 214 A N -2.030 120.739 122.820 -0.084 0.000 2.208 214 A HA 0.406 4.854 4.320 0.214 0.000 0.209 214 A C 1.732 179.286 177.584 -0.050 0.000 1.161 214 A CA 1.250 53.232 52.037 -0.092 0.000 0.782 214 A CB -0.766 18.131 19.000 -0.172 0.000 0.816 214 A HN 1.905 nan 8.150 nan 0.000 0.477 215 G N -1.889 106.895 108.800 -0.027 0.000 2.130 215 G HA2 0.154 4.242 3.960 0.214 0.000 0.216 215 G HA3 0.154 4.242 3.960 0.214 0.000 0.216 215 G C 0.376 175.281 174.900 0.007 0.000 0.999 215 G CA 0.145 45.243 45.100 -0.002 0.000 0.686 215 G HN 1.557 nan 8.290 nan 0.000 0.515 216 A N -0.097 122.724 122.820 0.002 0.000 2.561 216 A HA 0.679 5.128 4.320 0.214 0.000 0.234 216 A C 1.720 179.325 177.584 0.035 0.000 1.055 216 A CA 1.183 53.240 52.037 0.034 0.000 0.756 216 A CB 0.387 19.411 19.000 0.041 0.000 0.986 216 A HN 1.837 nan 8.150 nan 0.000 0.505 217 A N 2.995 125.843 122.820 0.047 0.000 1.970 217 A HA 0.156 4.604 4.320 0.214 0.000 0.216 217 A C 1.218 178.821 177.584 0.031 0.000 1.170 217 A CA 0.901 52.959 52.037 0.035 0.000 0.645 217 A CB 0.055 19.076 19.000 0.036 0.000 0.816 217 A HN 0.780 nan 8.150 nan 0.000 0.447 218 R N -1.059 119.466 120.500 0.041 0.000 2.575 218 R HA 0.682 5.151 4.340 0.214 0.000 0.293 218 R C -1.788 174.536 176.300 0.040 0.000 0.983 218 R CA -0.314 55.804 56.100 0.030 0.000 0.887 218 R CB 1.851 32.167 30.300 0.027 0.000 1.184 218 R HN 0.224 nan 8.270 nan 0.000 0.445 219 I N 4.646 125.226 120.570 0.016 0.000 2.503 219 I HA 0.341 4.639 4.170 0.214 0.000 0.282 219 I C -0.591 175.513 176.117 -0.023 0.000 1.059 219 I CA -0.443 60.866 61.300 0.015 0.000 1.081 219 I CB 1.782 39.784 38.000 0.003 0.000 1.210 219 I HN 0.441 nan 8.210 nan 0.000 0.450 220 I N 5.422 125.972 120.570 -0.033 0.000 2.307 220 I HA 0.365 4.663 4.170 0.214 0.000 0.289 220 I C 0.958 176.993 176.117 -0.136 0.000 1.021 220 I CA -0.253 60.989 61.300 -0.098 0.000 1.224 220 I CB 1.274 39.211 38.000 -0.105 0.000 1.376 220 I HN 0.589 nan 8.210 nan 0.000 0.470 221 G N 5.652 114.351 108.800 -0.168 0.000 2.415 221 G HA2 0.520 4.609 3.960 0.214 0.000 0.269 221 G HA3 0.520 4.609 3.960 0.214 0.000 0.269 221 G C -0.603 174.158 174.900 -0.231 0.000 1.209 221 G CA -0.221 44.781 45.100 -0.163 0.000 0.835 221 G HN 0.368 nan 8.290 nan 0.000 0.534 222 V N 2.821 122.623 119.914 -0.186 0.000 2.483 222 V HA 0.542 4.790 4.120 0.214 0.000 0.297 222 V C -0.865 175.276 176.094 0.078 0.000 1.027 222 V CA -0.735 61.455 62.300 -0.184 0.000 0.855 222 V CB 1.722 33.166 31.823 -0.632 0.000 0.995 222 V HN 0.817 nan 8.190 nan 0.000 0.424 223 D N 2.529 123.099 120.400 0.283 0.000 2.717 223 D HA 0.365 5.134 4.640 0.214 0.000 0.223 223 D C 0.509 176.947 176.300 0.229 0.000 1.240 223 D CA -0.471 53.691 54.000 0.270 0.000 0.801 223 D CB 2.598 43.572 40.800 0.290 0.000 1.556 223 D HN 0.500 nan 8.370 nan 0.000 0.462 224 I N -0.350 120.298 120.570 0.130 0.000 3.428 224 I HA 0.214 4.512 4.170 0.214 0.000 0.286 224 I C 0.541 176.644 176.117 -0.024 0.000 1.287 224 I CA 0.047 61.393 61.300 0.077 0.000 1.396 224 I CB -0.073 37.977 38.000 0.082 0.000 1.062 224 I HN -0.040 nan 8.210 nan 0.000 0.471 225 N N 2.938 121.588 118.700 -0.082 0.000 2.527 225 N HA 0.111 4.979 4.740 0.214 0.000 0.236 225 N C 0.885 176.126 175.510 -0.449 0.000 0.999 225 N CA -0.437 52.510 53.050 -0.172 0.000 0.935 225 N CB 0.993 39.429 38.487 -0.086 0.000 1.132 225 N HN 0.401 nan 8.380 nan 0.000 0.511 226 K N 1.613 121.658 120.400 -0.591 0.000 2.362 226 K HA -0.045 4.403 4.320 0.214 0.000 0.200 226 K C 0.027 176.216 176.600 -0.685 0.000 1.046 226 K CA 0.866 56.471 56.287 -1.135 0.000 0.952 226 K CB 0.240 32.378 32.500 -0.604 0.000 0.753 226 K HN 0.212 nan 8.250 nan 0.000 0.466 227 D N 1.622 121.823 120.400 -0.333 0.000 2.311 227 D HA -0.105 4.663 4.640 0.214 0.000 0.212 227 D C 1.246 177.486 176.300 -0.099 0.000 0.972 227 D CA 0.890 54.796 54.000 -0.156 0.000 0.887 227 D CB 0.103 40.853 40.800 -0.084 0.000 0.915 227 D HN 0.229 nan 8.370 nan 0.000 0.497 228 K N -0.191 120.121 120.400 -0.146 0.000 2.426 228 K HA 0.036 4.484 4.320 0.214 0.000 0.193 228 K C 1.426 178.146 176.600 0.200 0.000 1.028 228 K CA 0.023 56.324 56.287 0.022 0.000 1.047 228 K CB -0.024 32.505 32.500 0.049 0.000 0.821 228 K HN 0.177 nan 8.250 nan 0.000 0.513 229 F N 1.179 121.144 119.950 0.025 0.000 2.293 229 F HA 0.052 4.707 4.527 0.213 0.000 0.297 229 F C 2.349 178.161 175.800 0.020 0.000 1.089 229 F CA 0.030 58.042 58.000 0.021 0.000 1.377 229 F CB -1.122 37.889 39.000 0.019 0.000 1.051 229 F HN -0.047 nan 8.300 nan 0.000 0.511 230 A N 0.042 122.989 122.820 0.210 0.000 1.873 230 A HA -0.218 4.231 4.320 0.214 0.000 0.215 230 A C 2.234 179.876 177.584 0.097 0.000 1.186 230 A CA 1.920 54.032 52.037 0.124 0.000 0.616 230 A CB -0.593 18.458 19.000 0.084 0.000 0.823 230 A HN 0.192 nan 8.150 nan 0.000 0.442 231 K N 0.279 120.735 120.400 0.094 0.000 2.148 231 K HA 0.087 4.536 4.320 0.214 0.000 0.204 231 K C 1.903 178.552 176.600 0.082 0.000 1.050 231 K CA 1.504 57.838 56.287 0.077 0.000 0.942 231 K CB -0.551 31.992 32.500 0.071 0.000 0.724 231 K HN 0.312 nan 8.250 nan 0.000 0.446 232 A N 0.973 123.855 122.820 0.103 0.000 1.902 232 A HA -0.165 4.283 4.320 0.214 0.000 0.217 232 A C 1.931 179.545 177.584 0.050 0.000 1.181 232 A CA 1.782 53.868 52.037 0.080 0.000 0.623 232 A CB -0.426 18.631 19.000 0.096 0.000 0.818 232 A HN 0.363 nan 8.150 nan 0.000 0.443 233 K N -0.312 120.117 120.400 0.049 0.000 2.097 233 K HA -0.151 4.297 4.320 0.214 0.000 0.206 233 K C 1.929 178.550 176.600 0.035 0.000 1.049 233 K CA 1.537 57.841 56.287 0.029 0.000 0.933 233 K CB -0.192 32.325 32.500 0.028 0.000 0.717 233 K HN 0.610 nan 8.250 nan 0.000 0.442 234 E N 0.461 120.689 120.200 0.046 0.000 2.118 234 E HA -0.162 4.316 4.350 0.214 0.000 0.195 234 E C 1.800 178.429 176.600 0.048 0.000 0.992 234 E CA 1.581 58.007 56.400 0.044 0.000 0.804 234 E CB 0.019 29.747 29.700 0.046 0.000 0.741 234 E HN 0.253 nan 8.360 nan 0.000 0.458 235 V N -3.879 116.068 119.914 0.055 0.000 3.649 235 V HA 0.411 4.660 4.120 0.214 0.000 0.275 235 V C 1.142 177.269 176.094 0.055 0.000 1.281 235 V CA 0.682 63.021 62.300 0.066 0.000 1.143 235 V CB 0.475 32.348 31.823 0.083 0.000 0.892 235 V HN 0.274 nan 8.190 nan 0.000 0.441 236 G N -0.646 108.176 108.800 0.037 0.000 2.559 236 G HA2 0.137 4.225 3.960 0.214 0.000 0.202 236 G HA3 0.137 4.225 3.960 0.214 0.000 0.202 236 G C 0.341 175.245 174.900 0.008 0.000 0.992 236 G CA -0.039 45.076 45.100 0.025 0.000 0.764 236 G HN 1.301 nan 8.290 nan 0.000 0.525 237 A N 1.017 123.837 122.820 0.001 0.000 2.477 237 A HA 0.594 5.043 4.320 0.214 0.000 0.246 237 A C 1.619 179.188 177.584 -0.026 0.000 1.078 237 A CA 1.471 53.495 52.037 -0.022 0.000 0.770 237 A CB 0.336 19.310 19.000 -0.043 0.000 1.011 237 A HN 1.247 nan 8.150 nan 0.000 0.494 238 T N -0.277 114.258 114.554 -0.031 0.000 3.051 238 T HA 0.249 4.728 4.350 0.214 0.000 0.255 238 T C 0.385 175.055 174.700 -0.049 0.000 1.085 238 T CA 0.915 62.998 62.100 -0.028 0.000 1.109 238 T CB -0.117 68.743 68.868 -0.014 0.000 0.921 238 T HN 0.736 nan 8.240 nan 0.000 0.488 239 E N -1.040 119.108 120.200 -0.086 0.000 2.390 239 E HA 0.574 5.052 4.350 0.214 0.000 0.280 239 E C -1.775 174.689 176.600 -0.227 0.000 0.992 239 E CA -1.009 55.316 56.400 -0.125 0.000 0.790 239 E CB 2.224 31.866 29.700 -0.096 0.000 1.248 239 E HN 0.128 nan 8.360 nan 0.000 0.447 240 C N 1.425 120.503 119.300 -0.370 0.000 2.626 240 C HA 0.756 5.345 4.460 0.214 0.000 0.310 240 C C -0.729 173.864 174.990 -0.661 0.000 1.191 240 C CA -0.645 57.934 59.018 -0.732 0.000 1.517 240 C CB 1.140 27.998 27.740 -1.469 0.000 2.102 240 C HN 0.530 nan 8.230 nan 0.000 0.479 241 V N 1.168 120.790 119.914 -0.486 0.000 2.789 241 V HA 0.687 4.935 4.120 0.214 0.000 0.311 241 V C -0.905 175.298 176.094 0.183 0.000 1.073 241 V CA -0.450 61.812 62.300 -0.065 0.000 0.921 241 V CB 1.947 33.763 31.823 -0.011 0.000 1.009 241 V HN 0.815 nan 8.190 nan 0.000 0.426 242 N N 4.159 123.108 118.700 0.415 0.000 2.469 242 N HA 0.521 5.390 4.740 0.214 0.000 0.253 242 N C -1.999 173.724 175.510 0.354 0.000 0.970 242 N CA -2.272 51.025 53.050 0.411 0.000 0.940 242 N CB 2.154 40.853 38.487 0.354 0.000 1.128 242 N HN 0.394 nan 8.380 nan 0.000 0.503 243 P HA -0.135 nan 4.420 nan 0.000 0.218 243 P C 0.614 178.074 177.300 0.266 0.000 1.146 243 P CA 1.364 64.621 63.100 0.262 0.000 0.813 243 P CB 0.353 32.158 31.700 0.176 0.000 0.778 244 Q N -1.048 118.864 119.800 0.188 0.000 2.436 244 Q HA -0.111 4.357 4.340 0.214 0.000 0.209 244 Q C 1.008 177.057 176.000 0.082 0.000 0.965 244 Q CA 0.771 56.646 55.803 0.119 0.000 0.910 244 Q CB -0.385 28.401 28.738 0.079 0.000 0.980 244 Q HN 0.326 nan 8.270 nan 0.000 0.491 245 D N -0.678 119.764 120.400 0.070 0.000 2.347 245 D HA -0.039 4.730 4.640 0.214 0.000 0.215 245 D C -0.476 175.649 176.300 -0.292 0.000 0.976 245 D CA 0.800 54.710 54.000 -0.150 0.000 0.884 245 D CB 0.191 40.810 40.800 -0.301 0.000 0.915 245 D HN 0.182 nan 8.370 nan 0.000 0.526 246 Y N 0.037 120.359 120.300 0.037 0.000 2.429 246 Y HA 0.291 4.971 4.550 0.217 0.000 0.342 246 Y C 1.472 177.388 175.900 0.026 0.000 1.004 246 Y CA -0.867 57.251 58.100 0.029 0.000 1.075 246 Y CB 1.746 40.223 38.460 0.029 0.000 1.214 246 Y HN -0.405 nan 8.280 nan 0.000 0.455 247 K N 1.238 121.734 120.400 0.161 0.000 2.103 247 K HA -0.003 4.445 4.320 0.214 0.000 0.204 247 K C 0.076 176.740 176.600 0.106 0.000 1.052 247 K CA 0.960 57.309 56.287 0.103 0.000 0.945 247 K CB 0.146 32.686 32.500 0.066 0.000 0.722 247 K HN 0.518 nan 8.250 nan 0.000 0.443 248 K N 1.595 122.072 120.400 0.129 0.000 2.098 248 K HA 0.189 4.637 4.320 0.214 0.000 0.257 248 K C -2.480 174.158 176.600 0.062 0.000 0.999 248 K CA -2.060 54.273 56.287 0.076 0.000 0.924 248 K CB 0.612 33.145 32.500 0.056 0.000 1.028 248 K HN -0.112 nan 8.250 nan 0.000 0.466 249 P HA -0.022 nan 4.420 nan 0.000 0.269 249 P C 0.502 177.797 177.300 -0.008 0.000 1.209 249 P CA -0.069 63.046 63.100 0.025 0.000 0.776 249 P CB 0.494 32.202 31.700 0.014 0.000 0.876 250 I N 1.845 122.420 120.570 0.009 0.000 2.614 250 I HA -0.238 4.060 4.170 0.214 0.000 0.258 250 I C 2.402 178.508 176.117 -0.019 0.000 1.189 250 I CA 1.305 62.577 61.300 -0.046 0.000 1.462 250 I CB -0.669 37.341 38.000 0.016 0.000 1.092 250 I HN 0.402 nan 8.210 nan 0.000 0.442 251 Q N -0.195 119.620 119.800 0.024 0.000 2.124 251 Q HA -0.249 4.220 4.340 0.214 0.000 0.202 251 Q C 1.744 177.722 176.000 -0.037 0.000 0.977 251 Q CA 1.842 57.651 55.803 0.009 0.000 0.850 251 Q CB -0.726 28.000 28.738 -0.020 0.000 0.901 251 Q HN 0.571 nan 8.270 nan 0.000 0.429 252 E N 0.893 121.064 120.200 -0.047 0.000 2.072 252 E HA -0.113 4.365 4.350 0.214 0.000 0.191 252 E C 2.237 178.790 176.600 -0.078 0.000 0.985 252 E CA 1.296 57.664 56.400 -0.054 0.000 0.801 252 E CB 0.015 29.692 29.700 -0.037 0.000 0.750 252 E HN 0.188 nan 8.360 nan 0.000 0.452 253 V N 1.700 121.535 119.914 -0.131 0.000 2.287 253 V HA -0.275 3.974 4.120 0.214 0.000 0.248 253 V C 2.338 178.329 176.094 -0.170 0.000 1.053 253 V CA 1.604 63.774 62.300 -0.217 0.000 1.027 253 V CB -0.485 31.022 31.823 -0.528 0.000 0.646 253 V HN 0.251 nan 8.190 nan 0.000 0.447 254 L N -0.564 120.575 121.223 -0.140 0.000 2.093 254 L HA -0.136 4.332 4.340 0.214 0.000 0.208 254 L C 2.642 179.472 176.870 -0.066 0.000 1.085 254 L CA 1.748 56.530 54.840 -0.096 0.000 0.755 254 L CB -0.913 41.115 42.059 -0.052 0.000 0.904 254 L HN 0.335 nan 8.230 nan 0.000 0.435 255 T N -0.844 113.673 114.554 -0.062 0.000 2.746 255 T HA -0.248 4.230 4.350 0.214 0.000 0.267 255 T C 1.771 176.440 174.700 -0.052 0.000 1.039 255 T CA 1.774 63.837 62.100 -0.061 0.000 1.142 255 T CB -0.084 68.744 68.868 -0.065 0.000 0.866 255 T HN 0.322 nan 8.240 nan 0.000 0.444 256 E N 0.822 120.992 120.200 -0.050 0.000 2.072 256 E HA -0.042 4.437 4.350 0.214 0.000 0.191 256 E C 2.146 178.728 176.600 -0.031 0.000 0.985 256 E CA 1.102 57.480 56.400 -0.036 0.000 0.801 256 E CB -0.275 29.408 29.700 -0.029 0.000 0.750 256 E HN 0.449 nan 8.360 nan 0.000 0.452 257 M N 0.262 119.837 119.600 -0.042 0.000 2.213 257 M HA -0.107 4.501 4.480 0.214 0.000 0.263 257 M C 1.824 178.110 176.300 -0.023 0.000 1.062 257 M CA 1.698 56.978 55.300 -0.033 0.000 1.105 257 M CB -0.032 32.537 32.600 -0.052 0.000 1.385 257 M HN 0.164 nan 8.290 nan 0.000 0.417 258 S N -1.067 114.617 115.700 -0.027 0.000 2.614 258 S HA 0.174 4.773 4.470 0.214 0.000 0.230 258 S C 0.121 174.714 174.600 -0.012 0.000 0.952 258 S CA -0.382 57.809 58.200 -0.015 0.000 0.949 258 S CB -0.770 62.419 63.200 -0.018 0.000 0.786 258 S HN 0.578 nan 8.310 nan 0.000 0.478 259 N N 1.132 119.823 118.700 -0.015 0.000 2.725 259 N HA -0.140 4.728 4.740 0.214 0.000 0.251 259 N C 0.605 176.104 175.510 -0.018 0.000 1.031 259 N CA 0.593 53.636 53.050 -0.011 0.000 0.720 259 N CB -1.450 37.037 38.487 0.000 0.000 0.930 259 N HN 0.885 nan 8.380 nan 0.000 0.543 260 G N -2.208 106.569 108.800 -0.038 0.000 2.198 260 G HA2 0.396 4.484 3.960 0.214 0.000 0.156 260 G HA3 0.396 4.484 3.960 0.214 0.000 0.156 260 G C 0.320 175.160 174.900 -0.100 0.000 1.012 260 G CA -0.019 45.045 45.100 -0.061 0.000 0.692 260 G HN 1.353 nan 8.290 nan 0.000 0.492 261 G N -1.858 106.889 108.800 -0.090 0.000 2.402 261 G HA2 0.517 4.606 3.960 0.214 0.000 0.666 261 G HA3 0.517 4.606 3.960 0.214 0.000 0.666 261 G C -0.114 174.728 174.900 -0.096 0.000 1.402 261 G CA 0.154 45.183 45.100 -0.119 0.000 0.920 261 G HN 1.879 nan 8.290 nan 0.000 0.651 262 V N -0.846 119.020 119.914 -0.080 0.000 2.904 262 V HA 0.615 4.863 4.120 0.214 0.000 0.305 262 V C 1.125 177.160 176.094 -0.098 0.000 1.067 262 V CA 0.524 62.800 62.300 -0.040 0.000 1.044 262 V CB 1.648 33.480 31.823 0.014 0.000 1.050 262 V HN 0.721 nan 8.190 nan 0.000 0.475 263 D N 1.150 121.506 120.400 -0.072 0.000 2.117 263 D HA 0.031 4.799 4.640 0.214 0.000 0.198 263 D C -0.092 175.755 176.300 -0.756 0.000 0.982 263 D CA 2.057 55.861 54.000 -0.328 0.000 0.828 263 D CB 0.053 40.689 40.800 -0.273 0.000 0.967 263 D HN 0.571 nan 8.370 nan 0.000 0.464 264 F N -0.165 119.792 119.950 0.012 0.000 2.573 264 F HA 0.226 4.875 4.527 0.203 0.000 0.316 264 F C 0.042 175.769 175.800 -0.121 0.000 1.148 264 F CA -1.007 56.933 58.000 -0.100 0.000 0.940 264 F CB 2.035 41.030 39.000 -0.008 0.000 1.214 264 F HN -0.313 nan 8.300 nan 0.000 0.448 265 S N 1.675 117.289 115.700 -0.144 0.000 2.600 265 S HA 0.899 5.498 4.470 0.214 0.000 0.300 265 S C -1.374 173.003 174.600 -0.373 0.000 1.087 265 S CA -0.670 57.511 58.200 -0.031 0.000 0.965 265 S CB 1.917 65.167 63.200 0.084 0.000 1.089 265 S HN 0.318 nan 8.310 nan 0.000 0.496 266 F N 0.296 120.392 119.950 0.243 0.000 2.557 266 F HA 0.471 5.141 4.527 0.239 0.000 0.316 266 F C 0.048 175.982 175.800 0.222 0.000 1.141 266 F CA -0.640 57.471 58.000 0.186 0.000 0.922 266 F CB 1.974 41.058 39.000 0.141 0.000 1.194 266 F HN 0.607 nan 8.300 nan 0.000 0.443 267 E N 2.958 123.309 120.200 0.252 0.000 2.081 267 E HA 0.430 4.908 4.350 0.214 0.000 0.281 267 E C -0.772 175.949 176.600 0.201 0.000 0.986 267 E CA -0.109 56.392 56.400 0.168 0.000 0.796 267 E CB 1.541 31.264 29.700 0.038 0.000 1.085 267 E HN 0.525 nan 8.360 nan 0.000 0.398 268 V N 6.305 126.356 119.914 0.227 0.000 2.838 268 V HA 0.226 4.474 4.120 0.214 0.000 0.363 268 V C 0.801 176.998 176.094 0.171 0.000 1.324 268 V CA -0.069 62.343 62.300 0.186 0.000 1.220 268 V CB -0.406 31.520 31.823 0.172 0.000 1.328 268 V HN 0.604 nan 8.190 nan 0.000 0.595 269 I N 0.408 121.077 120.570 0.166 0.000 3.650 269 I HA 0.574 4.872 4.170 0.214 0.000 0.261 269 I C 1.599 177.814 176.117 0.164 0.000 1.154 269 I CA 0.781 62.178 61.300 0.162 0.000 1.418 269 I CB 0.649 38.747 38.000 0.162 0.000 1.539 269 I HN 0.416 nan 8.210 nan 0.000 0.449 270 G N 2.363 111.239 108.800 0.127 0.000 2.245 270 G HA2 -0.120 3.968 3.960 0.214 0.000 0.130 270 G HA3 -0.120 3.968 3.960 0.214 0.000 0.130 270 G C -0.212 174.719 174.900 0.052 0.000 1.040 270 G CA -0.666 44.492 45.100 0.096 0.000 0.713 270 G HN 0.205 nan 8.290 nan 0.000 0.488 271 R N -0.521 120.009 120.500 0.051 0.000 2.637 271 R HA 0.652 5.120 4.340 0.214 0.000 0.291 271 R C 1.596 177.909 176.300 0.022 0.000 0.963 271 R CA -0.964 55.157 56.100 0.034 0.000 0.901 271 R CB 1.343 31.672 30.300 0.049 0.000 1.160 271 R HN 0.084 nan 8.270 nan 0.000 0.457 272 L N 1.498 122.730 121.223 0.015 0.000 2.012 272 L HA -0.264 4.204 4.340 0.214 0.000 0.210 272 L C 1.892 178.776 176.870 0.023 0.000 1.073 272 L CA 1.584 56.436 54.840 0.020 0.000 0.748 272 L CB -0.471 41.597 42.059 0.015 0.000 0.891 272 L HN 0.765 nan 8.230 nan 0.000 0.431 273 D N -0.537 119.872 120.400 0.015 0.000 2.117 273 D HA -0.197 4.571 4.640 0.214 0.000 0.197 273 D C 1.910 178.192 176.300 -0.030 0.000 0.987 273 D CA 2.033 56.035 54.000 0.003 0.000 0.829 273 D CB -0.919 39.890 40.800 0.015 0.000 0.961 273 D HN 0.393 nan 8.370 nan 0.000 0.460 274 T N -1.869 112.663 114.554 -0.036 0.000 2.995 274 T HA 0.010 4.488 4.350 0.214 0.000 0.269 274 T C 2.208 176.773 174.700 -0.226 0.000 1.091 274 T CA 0.725 62.739 62.100 -0.142 0.000 1.128 274 T CB -0.440 68.394 68.868 -0.057 0.000 0.891 274 T HN 0.082 nan 8.240 nan 0.000 0.492 275 M N 0.934 120.497 119.600 -0.061 0.000 2.108 275 M HA -0.051 4.557 4.480 0.214 0.000 0.261 275 M C 2.386 178.705 176.300 0.032 0.000 1.066 275 M CA 1.342 56.669 55.300 0.045 0.000 1.107 275 M CB -0.538 32.160 32.600 0.163 0.000 1.356 275 M HN 0.145 nan 8.290 nan 0.000 0.406 276 V N -0.613 119.292 119.914 -0.015 0.000 2.488 276 V HA -0.177 4.071 4.120 0.214 0.000 0.246 276 V C 2.271 178.236 176.094 -0.215 0.000 1.046 276 V CA 1.931 64.162 62.300 -0.116 0.000 1.053 276 V CB -0.872 30.918 31.823 -0.056 0.000 0.679 276 V HN 0.476 nan 8.190 nan 0.000 0.458 277 T N 0.699 115.131 114.554 -0.204 0.000 2.708 277 T HA -0.181 4.297 4.350 0.214 0.000 0.266 277 T C 2.098 176.604 174.700 -0.323 0.000 1.037 277 T CA 1.792 63.764 62.100 -0.213 0.000 1.146 277 T CB -0.415 68.356 68.868 -0.162 0.000 0.865 277 T HN 0.558 nan 8.240 nan 0.000 0.435 278 A N 1.172 123.649 122.820 -0.572 0.000 1.902 278 A HA -0.030 4.418 4.320 0.214 0.000 0.217 278 A C 2.250 179.652 177.584 -0.303 0.000 1.181 278 A CA 1.417 53.114 52.037 -0.566 0.000 0.623 278 A CB -0.838 17.762 19.000 -0.668 0.000 0.818 278 A HN 0.424 nan 8.150 nan 0.000 0.443 279 L N 0.109 121.097 121.223 -0.392 0.000 2.012 279 L HA -0.133 4.335 4.340 0.214 0.000 0.210 279 L C 2.490 179.126 176.870 -0.389 0.000 1.073 279 L CA 2.678 57.191 54.840 -0.545 0.000 0.748 279 L CB -0.673 40.750 42.059 -1.060 0.000 0.891 279 L HN 0.289 nan 8.230 nan 0.000 0.431 280 S N -0.855 114.653 115.700 -0.320 0.000 2.383 280 S HA -0.246 4.353 4.470 0.214 0.000 0.229 280 S C 2.158 176.658 174.600 -0.166 0.000 1.030 280 S CA 1.409 59.474 58.200 -0.226 0.000 1.002 280 S CB -1.078 62.016 63.200 -0.175 0.000 0.829 280 S HN 0.842 nan 8.310 nan 0.000 0.467 281 C N 2.115 121.345 119.300 -0.117 0.000 2.456 281 C HA 0.196 4.784 4.460 0.214 0.000 0.279 281 C C 1.668 176.605 174.990 -0.088 0.000 1.427 281 C CA -1.133 57.851 59.018 -0.056 0.000 1.778 281 C CB -2.388 25.394 27.740 0.070 0.000 1.842 281 C HN 0.687 nan 8.230 nan 0.000 0.531 282 C N 1.062 120.276 119.300 -0.144 0.000 2.534 282 C HA 0.419 5.008 4.460 0.214 0.000 0.385 282 C C 0.593 175.432 174.990 -0.251 0.000 1.264 282 C CA -0.664 58.241 59.018 -0.188 0.000 2.342 282 C CB 0.011 27.622 27.740 -0.215 0.000 2.564 282 C HN 0.684 nan 8.230 nan 0.000 0.603 283 Q N 1.863 121.466 119.800 -0.328 0.000 2.315 283 Q HA -0.000 4.468 4.340 0.214 0.000 0.289 283 Q C 1.380 177.105 176.000 -0.458 0.000 1.044 283 Q CA 0.948 56.478 55.803 -0.455 0.000 0.920 283 Q CB 0.722 28.994 28.738 -0.777 0.000 1.214 283 Q HN 1.019 nan 8.270 nan 0.000 0.392 284 E N 2.915 122.905 120.200 -0.349 0.000 2.268 284 E HA -0.123 4.355 4.350 0.214 0.000 0.195 284 E C 0.924 177.380 176.600 -0.240 0.000 0.995 284 E CA 1.131 57.378 56.400 -0.255 0.000 0.836 284 E CB 0.046 29.636 29.700 -0.185 0.000 0.763 284 E HN 0.561 nan 8.360 nan 0.000 0.491 285 A N 0.392 123.028 122.820 -0.307 0.000 2.063 285 A HA 0.094 4.542 4.320 0.214 0.000 0.211 285 A C 1.053 178.584 177.584 -0.089 0.000 1.177 285 A CA 0.490 52.429 52.037 -0.164 0.000 0.759 285 A CB -0.145 18.808 19.000 -0.077 0.000 0.857 285 A HN 0.532 nan 8.150 nan 0.000 0.468 286 Y N -3.502 116.735 120.300 -0.106 0.000 2.795 286 Y HA 0.501 5.176 4.550 0.210 0.000 0.274 286 Y C 0.655 176.442 175.900 -0.188 0.000 1.035 286 Y CA -1.133 56.894 58.100 -0.122 0.000 1.252 286 Y CB -0.775 37.620 38.460 -0.108 0.000 1.399 286 Y HN 0.080 nan 8.280 nan 0.000 0.579 287 G N 1.491 110.110 108.800 -0.302 0.000 2.544 287 G HA2 0.452 4.540 3.960 0.214 0.000 0.242 287 G HA3 0.452 4.540 3.960 0.214 0.000 0.242 287 G C -0.922 173.847 174.900 -0.217 0.000 1.247 287 G CA -0.067 44.858 45.100 -0.292 0.000 0.840 287 G HN 0.121 nan 8.290 nan 0.000 0.578 288 V N 0.493 120.250 119.914 -0.262 0.000 2.604 288 V HA 0.648 4.896 4.120 0.214 0.000 0.305 288 V C 0.021 176.035 176.094 -0.134 0.000 1.043 288 V CA -0.734 61.491 62.300 -0.125 0.000 0.888 288 V CB 1.918 33.741 31.823 -0.000 0.000 0.995 288 V HN 0.805 nan 8.190 nan 0.000 0.429 289 S N 3.123 118.777 115.700 -0.078 0.000 2.532 289 S HA 0.784 5.382 4.470 0.214 0.000 0.299 289 S C -1.103 173.530 174.600 0.055 0.000 1.105 289 S CA -0.423 57.728 58.200 -0.082 0.000 1.018 289 S CB 1.582 64.710 63.200 -0.120 0.000 1.021 289 S HN 0.485 nan 8.310 nan 0.000 0.483 290 V N 6.236 126.087 119.914 -0.104 0.000 2.448 290 V HA 0.515 4.764 4.120 0.214 0.000 0.295 290 V C -0.274 175.865 176.094 0.074 0.000 1.025 290 V CA -0.692 61.603 62.300 -0.008 0.000 0.859 290 V CB 1.585 33.388 31.823 -0.033 0.000 0.988 290 V HN 0.832 nan 8.190 nan 0.000 0.431 291 I N 4.738 125.337 120.570 0.049 0.000 2.325 291 I HA 0.252 4.551 4.170 0.214 0.000 0.291 291 I C 0.707 176.845 176.117 0.034 0.000 1.019 291 I CA -0.006 61.315 61.300 0.035 0.000 1.302 291 I CB 1.570 39.523 38.000 -0.078 0.000 1.401 291 I HN 0.419 nan 8.210 nan 0.000 0.485 292 V N 5.006 124.971 119.914 0.085 0.000 3.151 292 V HA 0.174 4.422 4.120 0.214 0.000 0.241 292 V C 1.279 177.422 176.094 0.081 0.000 1.173 292 V CA 0.235 62.587 62.300 0.085 0.000 1.154 292 V CB 0.046 31.944 31.823 0.125 0.000 0.898 292 V HN 0.835 nan 8.190 nan 0.000 0.473 293 G N 0.550 109.406 108.800 0.095 0.000 2.527 293 G HA2 0.395 4.484 3.960 0.214 0.000 0.248 293 G HA3 0.395 4.484 3.960 0.214 0.000 0.248 293 G C -0.600 174.351 174.900 0.084 0.000 1.231 293 G CA -0.029 45.139 45.100 0.113 0.000 0.838 293 G HN 0.084 nan 8.290 nan 0.000 0.570 294 V N 4.610 124.601 119.914 0.128 0.000 2.383 294 V HA 0.282 4.530 4.120 0.214 0.000 0.275 294 V C -1.379 174.714 176.094 -0.003 0.000 1.036 294 V CA -1.181 61.165 62.300 0.076 0.000 0.889 294 V CB 1.407 33.332 31.823 0.170 0.000 0.985 294 V HN 0.702 nan 8.190 nan 0.000 0.459 295 P HA 0.334 nan 4.420 nan 0.000 0.274 295 P C -2.825 174.415 177.300 -0.100 0.000 1.246 295 P CA -1.815 61.250 63.100 -0.058 0.000 0.795 295 P CB 0.185 31.854 31.700 -0.052 0.000 1.006 296 P HA 0.129 nan 4.420 nan 0.000 0.271 296 P C -0.390 176.872 177.300 -0.064 0.000 1.216 296 P CA 0.120 63.161 63.100 -0.099 0.000 0.776 296 P CB -0.025 31.633 31.700 -0.070 0.000 0.881 297 D N 1.614 121.980 120.400 -0.057 0.000 2.533 297 D HA -0.006 4.762 4.640 0.214 0.000 0.236 297 D C 0.075 176.358 176.300 -0.027 0.000 1.137 297 D CA 1.125 55.104 54.000 -0.034 0.000 0.867 297 D CB -0.093 40.693 40.800 -0.022 0.000 1.170 297 D HN 0.323 nan 8.370 nan 0.000 0.474 298 S N 0.661 116.347 115.700 -0.023 0.000 3.380 298 S HA -0.259 4.339 4.470 0.214 0.000 0.300 298 S C -0.165 174.423 174.600 -0.020 0.000 1.255 298 S CA 0.649 58.837 58.200 -0.019 0.000 0.963 298 S CB -1.439 61.753 63.200 -0.013 0.000 1.106 298 S HN 0.728 nan 8.310 nan 0.000 0.629 299 Q N 0.857 120.643 119.800 -0.024 0.000 2.256 299 Q HA 0.475 4.943 4.340 0.214 0.000 0.257 299 Q C -0.402 175.585 176.000 -0.022 0.000 0.936 299 Q CA -0.691 55.100 55.803 -0.020 0.000 0.903 299 Q CB 0.772 29.498 28.738 -0.020 0.000 1.263 299 Q HN 0.200 nan 8.270 nan 0.000 0.440 300 N N 1.608 120.299 118.700 -0.015 0.000 2.487 300 N HA 0.370 5.238 4.740 0.214 0.000 0.292 300 N C -0.766 174.744 175.510 -0.001 0.000 1.108 300 N CA -0.543 52.499 53.050 -0.013 0.000 0.956 300 N CB 0.925 39.406 38.487 -0.009 0.000 1.176 300 N HN 0.378 nan 8.380 nan 0.000 0.484 301 L N -1.314 119.914 121.223 0.009 0.000 2.416 301 L HA 0.743 5.211 4.340 0.214 0.000 0.262 301 L C 0.443 177.339 176.870 0.044 0.000 1.093 301 L CA -0.549 54.312 54.840 0.036 0.000 0.801 301 L CB 0.934 43.036 42.059 0.071 0.000 1.191 301 L HN 0.335 nan 8.230 nan 0.000 0.459 302 S N 1.668 117.395 115.700 0.045 0.000 2.473 302 S HA 0.911 5.510 4.470 0.214 0.000 0.307 302 S C -0.542 174.085 174.600 0.045 0.000 1.094 302 S CA -0.620 57.603 58.200 0.038 0.000 1.070 302 S CB 0.658 63.870 63.200 0.019 0.000 1.019 302 S HN 0.869 nan 8.310 nan 0.000 0.480 303 M N 2.977 122.604 119.600 0.045 0.000 2.644 303 M HA 0.586 5.194 4.480 0.214 0.000 0.273 303 M C -1.259 175.041 176.300 -0.001 0.000 1.253 303 M CA -0.794 54.517 55.300 0.017 0.000 0.852 303 M CB 1.063 33.687 32.600 0.040 0.000 1.708 303 M HN 0.394 nan 8.290 nan 0.000 0.471 304 N N 1.951 120.628 118.700 -0.038 0.000 2.414 304 N HA 0.447 5.316 4.740 0.214 0.000 0.256 304 N C -2.089 173.393 175.510 -0.047 0.000 1.029 304 N CA -1.857 51.169 53.050 -0.039 0.000 0.948 304 N CB 1.385 39.841 38.487 -0.052 0.000 1.102 304 N HN 0.590 nan 8.380 nan 0.000 0.496 305 P HA -0.062 nan 4.420 nan 0.000 0.234 305 P C 1.316 178.594 177.300 -0.037 0.000 1.167 305 P CA 0.552 63.642 63.100 -0.017 0.000 0.763 305 P CB 0.274 31.978 31.700 0.006 0.000 0.835 306 M N -0.761 118.811 119.600 -0.046 0.000 2.358 306 M HA -0.059 4.550 4.480 0.214 0.000 0.264 306 M C 2.093 178.344 176.300 -0.081 0.000 1.064 306 M CA 1.044 56.312 55.300 -0.054 0.000 1.093 306 M CB -1.422 31.148 32.600 -0.050 0.000 1.401 306 M HN 0.041 nan 8.290 nan 0.000 0.440 307 L N -0.545 120.612 121.223 -0.109 0.000 2.083 307 L HA -0.216 4.252 4.340 0.214 0.000 0.209 307 L C 2.294 179.072 176.870 -0.153 0.000 1.083 307 L CA 1.013 55.758 54.840 -0.158 0.000 0.752 307 L CB -0.621 41.298 42.059 -0.234 0.000 0.899 307 L HN 0.285 nan 8.230 nan 0.000 0.433 308 L N -1.287 119.870 121.223 -0.111 0.000 2.127 308 L HA -0.149 4.319 4.340 0.214 0.000 0.203 308 L C 2.435 179.276 176.870 -0.050 0.000 1.080 308 L CA 0.337 55.135 54.840 -0.070 0.000 0.768 308 L CB -0.363 41.689 42.059 -0.012 0.000 0.924 308 L HN 0.183 nan 8.230 nan 0.000 0.444 309 L N 0.275 121.473 121.223 -0.043 0.000 2.131 309 L HA -0.183 4.285 4.340 0.214 0.000 0.210 309 L C 2.741 179.588 176.870 -0.039 0.000 1.092 309 L CA 1.882 56.704 54.840 -0.031 0.000 0.759 309 L CB -0.457 41.586 42.059 -0.027 0.000 0.903 309 L HN 0.331 nan 8.230 nan 0.000 0.435 310 S N -1.473 114.193 115.700 -0.057 0.000 2.469 310 S HA 0.109 4.707 4.470 0.214 0.000 0.238 310 S C 1.581 176.145 174.600 -0.060 0.000 0.998 310 S CA 0.739 58.901 58.200 -0.062 0.000 0.957 310 S CB -0.232 62.917 63.200 -0.086 0.000 0.764 310 S HN 0.657 nan 8.310 nan 0.000 0.514 311 G N 0.388 109.152 108.800 -0.060 0.000 2.613 311 G HA2 -0.099 3.990 3.960 0.214 0.000 0.199 311 G HA3 -0.099 3.990 3.960 0.214 0.000 0.199 311 G C 0.070 174.933 174.900 -0.062 0.000 0.991 311 G CA -0.666 44.407 45.100 -0.046 0.000 0.756 311 G HN 0.431 nan 8.290 nan 0.000 0.515 312 R N 0.818 121.257 120.500 -0.100 0.000 2.734 312 R HA 0.486 4.954 4.340 0.214 0.000 0.266 312 R C -0.307 175.961 176.300 -0.054 0.000 1.044 312 R CA 0.729 56.758 56.100 -0.120 0.000 1.128 312 R CB 0.392 30.580 30.300 -0.186 0.000 1.010 312 R HN 0.138 nan 8.270 nan 0.000 0.461 313 T N 1.621 116.155 114.554 -0.034 0.000 2.823 313 T HA 0.297 4.775 4.350 0.214 0.000 0.279 313 T C -1.322 173.441 174.700 0.104 0.000 0.998 313 T CA -0.470 61.654 62.100 0.040 0.000 0.994 313 T CB 1.009 69.900 68.868 0.037 0.000 0.960 313 T HN 0.412 nan 8.240 nan 0.000 0.448 314 W N 5.086 126.349 121.300 -0.063 0.000 2.781 314 W HA 0.599 5.232 4.660 -0.045 0.000 0.333 314 W C -0.926 175.556 176.519 -0.061 0.000 1.047 314 W CA -1.565 55.736 57.345 -0.073 0.000 1.236 314 W CB 1.036 30.452 29.460 -0.072 0.000 1.394 314 W HN 0.739 nan 8.180 nan 0.000 0.466 315 K N 3.736 124.200 120.400 0.107 0.000 2.522 315 K HA 0.933 5.381 4.320 0.214 0.000 0.275 315 K C -0.673 175.851 176.600 -0.126 0.000 1.006 315 K CA -1.009 55.240 56.287 -0.064 0.000 0.890 315 K CB 1.805 34.300 32.500 -0.008 0.000 1.475 315 K HN 0.531 nan 8.250 nan 0.000 0.441 316 G N -0.535 108.175 108.800 -0.150 0.000 2.733 316 G HA2 0.821 4.909 3.960 0.214 0.000 0.288 316 G HA3 0.821 4.909 3.960 0.214 0.000 0.288 316 G C -1.678 173.157 174.900 -0.108 0.000 1.373 316 G CA -0.682 44.337 45.100 -0.135 0.000 0.895 316 G HN 0.805 nan 8.290 nan 0.000 0.479 317 A N -0.419 122.346 122.820 -0.092 0.000 2.605 317 A HA 0.654 5.102 4.320 0.214 0.000 0.294 317 A C -1.422 176.116 177.584 -0.076 0.000 1.062 317 A CA -0.543 51.440 52.037 -0.091 0.000 0.682 317 A CB 1.279 20.247 19.000 -0.055 0.000 1.278 317 A HN 0.613 nan 8.150 nan 0.000 0.410 318 I N 1.414 121.937 120.570 -0.078 0.000 2.385 318 I HA 0.392 4.690 4.170 0.214 0.000 0.294 318 I C 0.564 176.800 176.117 0.197 0.000 0.988 318 I CA 0.030 61.341 61.300 0.020 0.000 1.265 318 I CB 0.712 38.675 38.000 -0.061 0.000 1.388 318 I HN 0.940 nan 8.210 nan 0.000 0.480 319 F N 5.713 125.696 119.950 0.055 0.000 3.091 319 F HA -0.250 4.404 4.527 0.212 0.000 0.288 319 F C 1.218 177.099 175.800 0.135 0.000 0.907 319 F CA 0.956 59.026 58.000 0.117 0.000 1.028 319 F CB -1.239 37.852 39.000 0.151 0.000 1.022 319 F HN 0.883 nan 8.300 nan 0.000 0.665 320 G N -0.088 108.689 108.800 -0.037 0.000 2.187 320 G HA2 0.089 4.177 3.960 0.214 0.000 0.261 320 G HA3 0.089 4.177 3.960 0.214 0.000 0.261 320 G C 2.241 176.928 174.900 -0.354 0.000 1.000 320 G CA 1.157 46.132 45.100 -0.209 0.000 0.718 320 G HN 2.334 nan 8.290 nan 0.000 0.519 321 G N -2.098 106.612 108.800 -0.150 0.000 2.184 321 G HA2 -0.226 3.863 3.960 0.214 0.000 0.264 321 G HA3 -0.226 3.863 3.960 0.214 0.000 0.264 321 G C 0.358 175.200 174.900 -0.096 0.000 0.975 321 G CA 0.561 45.580 45.100 -0.135 0.000 0.642 321 G HN 1.190 nan 8.290 nan 0.000 0.536 322 F N 1.538 121.512 119.950 0.039 0.000 2.443 322 F HA 0.438 5.098 4.527 0.223 0.000 0.353 322 F C 1.272 177.209 175.800 0.228 0.000 1.101 322 F CA -0.321 57.730 58.000 0.084 0.000 1.226 322 F CB 0.839 39.807 39.000 -0.053 0.000 1.140 322 F HN -0.096 nan 8.300 nan 0.000 0.557 323 K N 2.084 122.707 120.400 0.373 0.000 2.383 323 K HA 0.063 4.511 4.320 0.214 0.000 0.286 323 K C 1.132 177.916 176.600 0.307 0.000 1.051 323 K CA 0.140 56.593 56.287 0.277 0.000 0.974 323 K CB 0.720 33.337 32.500 0.194 0.000 0.968 323 K HN 0.800 nan 8.250 nan 0.000 0.475 324 S N 3.418 119.277 115.700 0.266 0.000 2.355 324 S HA -0.203 4.395 4.470 0.214 0.000 0.222 324 S C 1.909 176.604 174.600 0.158 0.000 1.031 324 S CA 0.932 59.285 58.200 0.255 0.000 0.993 324 S CB -0.059 63.145 63.200 0.007 0.000 0.859 324 S HN 0.654 nan 8.310 nan 0.000 0.453 325 K N 1.009 121.464 120.400 0.091 0.000 2.155 325 K HA -0.062 4.386 4.320 0.214 0.000 0.203 325 K C 1.401 178.044 176.600 0.072 0.000 1.052 325 K CA 1.374 57.697 56.287 0.061 0.000 0.948 325 K CB -0.184 32.337 32.500 0.034 0.000 0.728 325 K HN 0.263 nan 8.250 nan 0.000 0.448 326 D N -0.076 120.379 120.400 0.091 0.000 2.117 326 D HA -0.086 4.682 4.640 0.214 0.000 0.198 326 D C 1.784 178.136 176.300 0.086 0.000 0.982 326 D CA 1.170 55.222 54.000 0.087 0.000 0.828 326 D CB 0.017 40.879 40.800 0.104 0.000 0.967 326 D HN 0.120 nan 8.370 nan 0.000 0.464 327 S N -0.235 115.530 115.700 0.108 0.000 2.388 327 S HA -0.022 4.576 4.470 0.214 0.000 0.223 327 S C 2.338 176.919 174.600 -0.031 0.000 1.034 327 S CA 0.081 58.301 58.200 0.033 0.000 0.963 327 S CB 0.017 63.225 63.200 0.013 0.000 0.827 327 S HN 0.040 nan 8.310 nan 0.000 0.481 328 V N 3.200 123.142 119.914 0.048 0.000 2.282 328 V HA -0.132 4.116 4.120 0.214 0.000 0.249 328 V C -0.817 175.297 176.094 0.034 0.000 1.057 328 V CA 1.893 64.225 62.300 0.052 0.000 1.032 328 V CB -1.681 30.207 31.823 0.109 0.000 0.645 328 V HN 0.343 nan 8.190 nan 0.000 0.447 329 P HA -0.112 nan 4.420 nan 0.000 0.217 329 P C 1.573 178.895 177.300 0.037 0.000 1.150 329 P CA 1.319 64.440 63.100 0.035 0.000 0.832 329 P CB -0.042 31.677 31.700 0.032 0.000 0.787 330 K N -0.506 119.914 120.400 0.034 0.000 2.057 330 K HA -0.073 4.376 4.320 0.214 0.000 0.207 330 K C 2.085 178.723 176.600 0.063 0.000 1.049 330 K CA 1.138 57.451 56.287 0.043 0.000 0.931 330 K CB -0.779 31.749 32.500 0.047 0.000 0.714 330 K HN 0.138 nan 8.250 nan 0.000 0.440 331 L N 0.644 121.892 121.223 0.040 0.000 2.046 331 L HA -0.204 4.265 4.340 0.214 0.000 0.208 331 L C 2.347 179.346 176.870 0.215 0.000 1.077 331 L CA 0.928 55.851 54.840 0.138 0.000 0.747 331 L CB -0.474 41.579 42.059 -0.010 0.000 0.896 331 L HN -0.013 nan 8.230 nan 0.000 0.432 332 V N -0.006 119.979 119.914 0.119 0.000 2.343 332 V HA -0.317 3.931 4.120 0.214 0.000 0.247 332 V C 2.729 178.873 176.094 0.084 0.000 1.051 332 V CA 1.833 64.197 62.300 0.108 0.000 1.036 332 V CB -0.913 30.947 31.823 0.061 0.000 0.654 332 V HN 0.503 nan 8.190 nan 0.000 0.451 333 A N -0.272 122.578 122.820 0.049 0.000 1.933 333 A HA -0.239 4.209 4.320 0.214 0.000 0.218 333 A C 1.976 179.541 177.584 -0.032 0.000 1.175 333 A CA 2.021 54.064 52.037 0.010 0.000 0.628 333 A CB -0.532 18.477 19.000 0.016 0.000 0.814 333 A HN 0.539 nan 8.150 nan 0.000 0.444 334 D N -1.338 119.059 120.400 -0.005 0.000 2.149 334 D HA -0.066 4.702 4.640 0.214 0.000 0.201 334 D C 1.553 177.639 176.300 -0.357 0.000 0.972 334 D CA 0.878 54.836 54.000 -0.070 0.000 0.835 334 D CB -0.398 40.477 40.800 0.125 0.000 0.966 334 D HN 0.448 nan 8.370 nan 0.000 0.476 335 F N 1.278 120.837 119.950 -0.653 0.000 2.134 335 F HA -0.189 4.466 4.527 0.214 0.000 0.299 335 F C 2.075 177.594 175.800 -0.468 0.000 1.097 335 F CA 1.207 58.656 58.000 -0.919 0.000 1.264 335 F CB -0.155 38.441 39.000 -0.674 0.000 1.001 335 F HN -0.179 nan 8.300 nan 0.000 0.479 336 M N 0.303 119.690 119.600 -0.355 0.000 2.213 336 M HA -0.072 4.536 4.480 0.214 0.000 0.263 336 M C 2.162 178.256 176.300 -0.343 0.000 1.062 336 M CA 1.467 56.568 55.300 -0.333 0.000 1.105 336 M CB -1.915 30.614 32.600 -0.118 0.000 1.385 336 M HN 0.313 nan 8.290 nan 0.000 0.417 337 A N -0.228 122.417 122.820 -0.292 0.000 2.302 337 A HA 0.056 4.505 4.320 0.214 0.000 0.219 337 A C 0.857 178.275 177.584 -0.276 0.000 1.243 337 A CA 0.057 51.959 52.037 -0.226 0.000 0.856 337 A CB -0.449 18.466 19.000 -0.142 0.000 0.893 337 A HN 0.545 nan 8.150 nan 0.000 0.491 338 K N -1.000 119.137 120.400 -0.439 0.000 3.160 338 K HA -0.181 4.267 4.320 0.214 0.000 0.280 338 K C 0.323 176.748 176.600 -0.293 0.000 1.154 338 K CA 0.957 56.994 56.287 -0.415 0.000 0.822 338 K CB -1.153 31.173 32.500 -0.289 0.000 1.239 338 K HN 0.437 nan 8.250 nan 0.000 0.489 339 K N 0.082 120.299 120.400 -0.305 0.000 2.365 339 K HA -0.013 4.435 4.320 0.214 0.000 0.199 339 K C 0.953 177.575 176.600 0.037 0.000 1.045 339 K CA 1.184 57.410 56.287 -0.102 0.000 0.962 339 K CB -0.178 32.324 32.500 0.003 0.000 0.759 339 K HN 0.446 nan 8.250 nan 0.000 0.469 340 F N -2.332 117.580 119.950 -0.063 0.000 2.686 340 F HA 0.674 5.331 4.527 0.217 0.000 0.311 340 F C -1.405 174.365 175.800 -0.049 0.000 1.128 340 F CA -1.959 56.006 58.000 -0.058 0.000 0.946 340 F CB 0.835 39.740 39.000 -0.158 0.000 1.336 340 F HN -0.216 nan 8.300 nan 0.000 0.457 341 A N 1.528 124.480 122.820 0.221 0.000 2.337 341 A HA 0.795 5.244 4.320 0.214 0.000 0.329 341 A C -0.499 177.201 177.584 0.193 0.000 1.146 341 A CA -0.727 51.413 52.037 0.173 0.000 0.800 341 A CB 1.254 20.318 19.000 0.107 0.000 1.220 341 A HN 0.985 nan 8.150 nan 0.000 0.472 342 L N 0.293 121.630 121.223 0.189 0.000 2.609 342 L HA 0.103 4.571 4.340 0.214 0.000 0.230 342 L C 1.093 177.985 176.870 0.038 0.000 1.064 342 L CA 0.117 54.965 54.840 0.015 0.000 0.873 342 L CB -0.067 41.856 42.059 -0.227 0.000 1.139 342 L HN 0.658 nan 8.230 nan 0.000 0.490 343 D N 1.121 121.568 120.400 0.078 0.000 2.158 343 D HA -0.149 4.619 4.640 0.214 0.000 0.197 343 D C -0.660 175.665 176.300 0.042 0.000 0.995 343 D CA 1.431 55.462 54.000 0.050 0.000 0.846 343 D CB -1.181 39.650 40.800 0.051 0.000 0.941 343 D HN 0.229 nan 8.370 nan 0.000 0.456 344 P HA -0.066 nan 4.420 nan 0.000 0.221 344 P C 1.377 178.711 177.300 0.057 0.000 1.145 344 P CA 0.754 63.888 63.100 0.056 0.000 0.795 344 P CB -0.019 31.726 31.700 0.075 0.000 0.775 345 L N -1.961 119.299 121.223 0.061 0.000 2.375 345 L HA 0.085 4.553 4.340 0.214 0.000 0.215 345 L C 1.075 177.971 176.870 0.045 0.000 1.108 345 L CA 0.209 55.086 54.840 0.062 0.000 0.830 345 L CB -0.309 41.796 42.059 0.076 0.000 0.959 345 L HN -0.101 nan 8.230 nan 0.000 0.457 346 I N 0.747 121.333 120.570 0.027 0.000 2.291 346 I HA 0.027 4.326 4.170 0.214 0.000 0.292 346 I C 1.203 177.317 176.117 -0.004 0.000 1.064 346 I CA -0.031 61.279 61.300 0.016 0.000 1.269 346 I CB 1.260 39.262 38.000 0.003 0.000 1.418 346 I HN 0.092 nan 8.210 nan 0.000 0.485 347 T N 0.463 115.023 114.554 0.010 0.000 2.990 347 T HA 0.220 4.698 4.350 0.214 0.000 0.250 347 T C 0.344 174.817 174.700 -0.379 0.000 1.041 347 T CA 0.214 62.246 62.100 -0.114 0.000 1.010 347 T CB 0.021 68.897 68.868 0.014 0.000 1.003 347 T HN 0.512 nan 8.240 nan 0.000 0.499 348 H N 0.316 119.375 119.070 -0.019 0.000 2.974 348 H HA 0.640 5.324 4.556 0.214 0.000 0.366 348 H C -1.174 174.135 175.328 -0.031 0.000 1.155 348 H CA -1.005 55.028 56.048 -0.025 0.000 1.186 348 H CB 2.322 32.064 29.762 -0.033 0.000 1.799 348 H HN 0.247 nan 8.280 nan 0.000 0.541 349 V N 1.097 121.059 119.914 0.079 0.000 2.656 349 V HA 0.791 5.039 4.120 0.214 0.000 0.307 349 V C -1.036 175.068 176.094 0.016 0.000 1.051 349 V CA -0.657 61.660 62.300 0.028 0.000 0.893 349 V CB 1.695 33.522 31.823 0.005 0.000 0.999 349 V HN 0.607 nan 8.190 nan 0.000 0.426 350 L N 4.245 125.458 121.223 -0.017 0.000 2.424 350 L HA 0.663 5.131 4.340 0.214 0.000 0.258 350 L C -2.592 174.241 176.870 -0.062 0.000 0.995 350 L CA -1.924 52.894 54.840 -0.038 0.000 0.821 350 L CB 3.459 45.484 42.059 -0.058 0.000 1.383 350 L HN 0.484 nan 8.230 nan 0.000 0.410 351 P HA -0.003 nan 4.420 nan 0.000 0.272 351 P C 0.565 177.800 177.300 -0.108 0.000 1.223 351 P CA -0.197 62.861 63.100 -0.069 0.000 0.784 351 P CB 0.697 32.371 31.700 -0.042 0.000 0.923 352 F N 2.678 122.423 119.950 -0.342 0.000 2.120 352 F HA -0.238 4.417 4.527 0.213 0.000 0.300 352 F C 1.723 177.363 175.800 -0.267 0.000 1.095 352 F CA 1.966 59.694 58.000 -0.453 0.000 1.249 352 F CB -0.764 37.799 39.000 -0.729 0.000 0.995 352 F HN 0.275 nan 8.300 nan 0.000 0.480 353 E N 0.255 120.275 120.200 -0.301 0.000 2.267 353 E HA -0.175 4.303 4.350 0.214 0.000 0.197 353 E C 1.287 177.713 176.600 -0.289 0.000 0.998 353 E CA 1.250 57.457 56.400 -0.322 0.000 0.830 353 E CB -0.302 29.327 29.700 -0.119 0.000 0.751 353 E HN 0.415 nan 8.360 nan 0.000 0.491 354 K N 0.273 120.532 120.400 -0.235 0.000 2.577 354 K HA 0.206 4.654 4.320 0.214 0.000 0.210 354 K C 1.280 177.767 176.600 -0.189 0.000 1.048 354 K CA -0.158 56.027 56.287 -0.170 0.000 1.188 354 K CB 0.140 32.577 32.500 -0.105 0.000 0.910 354 K HN 0.155 nan 8.250 nan 0.000 0.483 355 I N 1.099 121.480 120.570 -0.316 0.000 2.264 355 I HA -0.367 3.931 4.170 0.214 0.000 0.248 355 I C 1.444 177.539 176.117 -0.038 0.000 1.111 355 I CA 1.514 62.640 61.300 -0.291 0.000 1.382 355 I CB 0.128 37.756 38.000 -0.620 0.000 1.060 355 I HN 0.320 nan 8.210 nan 0.000 0.418 356 N N 0.723 119.404 118.700 -0.032 0.000 2.166 356 N HA -0.262 4.606 4.740 0.214 0.000 0.186 356 N C 1.733 177.296 175.510 0.089 0.000 1.019 356 N CA 1.602 54.704 53.050 0.087 0.000 0.856 356 N CB -0.362 38.147 38.487 0.037 0.000 0.993 356 N HN 0.577 nan 8.380 nan 0.000 0.426 357 E N 0.574 120.780 120.200 0.010 0.000 2.077 357 E HA -0.128 4.350 4.350 0.214 0.000 0.193 357 E C 1.966 178.552 176.600 -0.024 0.000 0.989 357 E CA 1.278 57.672 56.400 -0.011 0.000 0.800 357 E CB -0.263 29.414 29.700 -0.038 0.000 0.746 357 E HN 0.328 nan 8.360 nan 0.000 0.452 358 G N -0.017 108.759 108.800 -0.040 0.000 2.442 358 G HA2 -0.255 3.834 3.960 0.214 0.000 0.219 358 G HA3 -0.255 3.834 3.960 0.214 0.000 0.219 358 G C 1.236 176.057 174.900 -0.132 0.000 1.141 358 G CA 0.721 45.752 45.100 -0.116 0.000 0.763 358 G HN 0.255 nan 8.290 nan 0.000 0.554 359 F N 1.512 121.432 119.950 -0.051 0.000 2.186 359 F HA 0.027 4.682 4.527 0.213 0.000 0.299 359 F C 2.445 178.243 175.800 -0.004 0.000 1.090 359 F CA 1.270 59.278 58.000 0.013 0.000 1.307 359 F CB -0.044 39.020 39.000 0.105 0.000 1.019 359 F HN 0.063 nan 8.300 nan 0.000 0.489 360 D N 0.356 120.839 120.400 0.139 0.000 2.123 360 D HA -0.170 4.598 4.640 0.214 0.000 0.196 360 D C 2.443 178.734 176.300 -0.014 0.000 0.992 360 D CA 1.203 55.235 54.000 0.053 0.000 0.833 360 D CB -0.632 40.182 40.800 0.024 0.000 0.954 360 D HN 0.252 nan 8.370 nan 0.000 0.455 361 L N 0.093 121.267 121.223 -0.081 0.000 2.046 361 L HA -0.165 4.303 4.340 0.214 0.000 0.208 361 L C 2.441 179.235 176.870 -0.127 0.000 1.077 361 L CA 0.472 55.211 54.840 -0.168 0.000 0.747 361 L CB -0.334 41.516 42.059 -0.348 0.000 0.896 361 L HN 0.062 nan 8.230 nan 0.000 0.432 362 L N -0.005 121.150 121.223 -0.112 0.000 1.994 362 L HA -0.189 4.279 4.340 0.214 0.000 0.208 362 L C 2.717 179.579 176.870 -0.013 0.000 1.071 362 L CA 1.745 56.539 54.840 -0.077 0.000 0.745 362 L CB -0.406 41.577 42.059 -0.127 0.000 0.892 362 L HN 0.062 nan 8.230 nan 0.000 0.431 363 R N -0.587 119.927 120.500 0.024 0.000 2.120 363 R HA -0.093 4.376 4.340 0.214 0.000 0.234 363 R C 2.276 178.592 176.300 0.027 0.000 1.123 363 R CA 1.337 57.467 56.100 0.049 0.000 0.975 363 R CB -0.572 29.776 30.300 0.080 0.000 0.866 363 R HN 0.643 nan 8.270 nan 0.000 0.446 364 S N -0.789 114.916 115.700 0.007 0.000 2.561 364 S HA 0.061 4.659 4.470 0.214 0.000 0.225 364 S C 1.527 176.127 174.600 -0.000 0.000 0.977 364 S CA 0.557 58.758 58.200 0.002 0.000 0.926 364 S CB 0.376 63.570 63.200 -0.011 0.000 0.769 364 S HN 0.528 nan 8.310 nan 0.000 0.533 365 G N 1.076 109.876 108.800 -0.000 0.000 2.176 365 G HA2 -0.326 3.762 3.960 0.214 0.000 0.253 365 G HA3 -0.326 3.762 3.960 0.214 0.000 0.253 365 G C 0.571 175.473 174.900 0.003 0.000 0.979 365 G CA 0.474 45.576 45.100 0.003 0.000 0.641 365 G HN 0.567 nan 8.290 nan 0.000 0.530 366 E N 0.639 120.834 120.200 -0.009 0.000 2.152 366 E HA 0.089 4.567 4.350 0.214 0.000 0.192 366 E C 1.668 178.306 176.600 0.063 0.000 0.983 366 E CA 1.104 57.513 56.400 0.014 0.000 0.818 366 E CB -0.018 29.674 29.700 -0.014 0.000 0.758 366 E HN 0.731 nan 8.360 nan 0.000 0.467 367 S N -0.663 115.033 115.700 -0.006 0.000 2.690 367 S HA 0.298 4.897 4.470 0.214 0.000 0.291 367 S C 0.973 175.615 174.600 0.070 0.000 1.138 367 S CA -1.023 57.217 58.200 0.067 0.000 1.013 367 S CB 1.414 64.557 63.200 -0.095 0.000 1.053 367 S HN 0.060 nan 8.310 nan 0.000 0.539 368 I N -0.034 120.597 120.570 0.102 0.000 3.700 368 I HA 0.316 4.615 4.170 0.214 0.000 0.232 368 I C 0.679 176.823 176.117 0.045 0.000 1.033 368 I CA 0.577 61.916 61.300 0.065 0.000 1.525 368 I CB -0.604 37.438 38.000 0.071 0.000 1.411 368 I HN 0.510 nan 8.210 nan 0.000 0.458 369 R N 1.156 121.690 120.500 0.057 0.000 2.494 369 R HA 0.451 4.920 4.340 0.214 0.000 0.305 369 R C -0.926 175.403 176.300 0.048 0.000 0.959 369 R CA -0.315 55.803 56.100 0.030 0.000 0.864 369 R CB 1.570 31.887 30.300 0.029 0.000 1.159 369 R HN 0.158 nan 8.270 nan 0.000 0.446 370 T N 4.088 118.642 114.554 -0.000 0.000 2.799 370 T HA 0.448 4.926 4.350 0.214 0.000 0.286 370 T C 0.390 175.080 174.700 -0.017 0.000 0.973 370 T CA -0.441 61.661 62.100 0.003 0.000 1.035 370 T CB 0.796 69.619 68.868 -0.075 0.000 0.932 370 T HN 0.189 nan 8.240 nan 0.000 0.469 371 I N 4.320 124.889 120.570 -0.001 0.000 2.336 371 I HA 0.372 4.670 4.170 0.214 0.000 0.292 371 I C 0.018 176.118 176.117 -0.028 0.000 0.991 371 I CA -0.840 60.457 61.300 -0.006 0.000 1.227 371 I CB 1.059 39.059 38.000 -0.001 0.000 1.366 371 I HN 0.471 nan 8.210 nan 0.000 0.466 372 L N 5.586 126.783 121.223 -0.044 0.000 2.295 372 L HA 0.474 4.942 4.340 0.214 0.000 0.285 372 L C 0.284 177.057 176.870 -0.162 0.000 1.035 372 L CA -0.338 54.435 54.840 -0.112 0.000 0.806 372 L CB 1.565 43.544 42.059 -0.133 0.000 1.214 372 L HN 0.533 nan 8.230 nan 0.000 0.426 373 T N 2.392 116.842 114.554 -0.173 0.000 2.797 373 T HA 0.520 4.999 4.350 0.214 0.000 0.279 373 T C -0.129 174.432 174.700 -0.232 0.000 0.991 373 T CA -0.304 61.717 62.100 -0.131 0.000 0.979 373 T CB 0.813 69.660 68.868 -0.035 0.000 0.943 373 T HN 0.088 nan 8.240 nan 0.000 0.444 374 F N 0.000 119.933 119.950 -0.028 0.000 2.286 374 F HA 0.000 4.655 4.527 0.213 0.000 0.279 374 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 374 F CB 0.000 38.878 39.000 -0.203 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574