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 3hy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTAMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG 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 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.240 63.200 0.066 0.000 0.593 2 K N 2.661 123.044 120.400 -0.028 0.000 2.379 2 K HA 0.330 4.647 4.320 -0.005 0.000 0.284 2 K C 0.505 177.071 176.600 -0.057 0.000 1.044 2 K CA -0.035 56.230 56.287 -0.037 0.000 0.974 2 K CB 0.916 33.379 32.500 -0.062 0.000 0.962 2 K HN 0.783 nan 8.250 nan 0.000 0.474 3 S N 1.490 117.172 115.700 -0.030 0.000 2.617 3 S HA 0.104 4.570 4.470 -0.005 0.000 0.269 3 S C 1.286 175.858 174.600 -0.048 0.000 1.292 3 S CA -0.381 57.800 58.200 -0.032 0.000 1.010 3 S CB 1.032 64.224 63.200 -0.013 0.000 0.944 3 S HN 0.525 nan 8.310 nan 0.000 0.536 4 T N 2.412 116.935 114.554 -0.052 0.000 2.624 4 T HA -0.204 4.143 4.350 -0.005 0.000 0.268 4 T C 2.129 176.803 174.700 -0.043 0.000 1.041 4 T CA 2.117 64.180 62.100 -0.063 0.000 1.159 4 T CB -1.070 67.765 68.868 -0.056 0.000 0.863 4 T HN 0.894 nan 8.240 nan 0.000 0.434 5 A N 1.199 124.005 122.820 -0.023 0.000 1.933 5 A HA -0.125 4.191 4.320 -0.005 0.000 0.218 5 A C 2.208 179.804 177.584 0.020 0.000 1.175 5 A CA 1.659 53.694 52.037 -0.003 0.000 0.628 5 A CB -0.506 18.494 19.000 -0.000 0.000 0.814 5 A HN 0.612 nan 8.150 nan 0.000 0.444 6 E N -0.374 119.838 120.200 0.020 0.000 2.106 6 E HA -0.117 4.229 4.350 -0.005 0.000 0.192 6 E C 1.818 178.470 176.600 0.087 0.000 0.984 6 E CA 1.132 57.563 56.400 0.051 0.000 0.806 6 E CB -0.254 29.471 29.700 0.041 0.000 0.750 6 E HN 0.722 nan 8.360 nan 0.000 0.458 7 I N 0.745 121.335 120.570 0.033 0.000 2.252 7 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 7 I C 2.704 178.893 176.117 0.120 0.000 1.102 7 I CA 0.918 62.240 61.300 0.037 0.000 1.385 7 I CB -0.231 37.670 38.000 -0.165 0.000 1.064 7 I HN 0.010 nan 8.210 nan 0.000 0.414 8 R N 0.730 121.261 120.500 0.051 0.000 2.081 8 R HA -0.256 4.081 4.340 -0.005 0.000 0.235 8 R C 2.345 178.742 176.300 0.161 0.000 1.131 8 R CA 1.825 57.964 56.100 0.067 0.000 0.960 8 R CB -0.133 30.172 30.300 0.008 0.000 0.856 8 R HN 0.266 nan 8.270 nan 0.000 0.436 9 Q N 0.311 120.195 119.800 0.140 0.000 2.020 9 Q HA -0.086 4.251 4.340 -0.005 0.000 0.202 9 Q C 1.890 178.019 176.000 0.213 0.000 0.982 9 Q CA 2.323 58.216 55.803 0.150 0.000 0.838 9 Q CB -0.390 28.416 28.738 0.114 0.000 0.899 9 Q HN 0.406 nan 8.270 nan 0.000 0.423 10 A N -0.201 122.781 122.820 0.269 0.000 1.892 10 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 10 A C 2.080 179.819 177.584 0.258 0.000 1.188 10 A CA 1.645 53.898 52.037 0.360 0.000 0.631 10 A CB -1.179 18.112 19.000 0.484 0.000 0.822 10 A HN 0.599 nan 8.150 nan 0.000 0.447 11 F N 0.347 120.381 119.950 0.140 0.000 2.102 11 F HA -0.154 4.369 4.527 -0.007 0.000 0.298 11 F C 1.949 177.835 175.800 0.143 0.000 1.105 11 F CA 1.921 59.964 58.000 0.071 0.000 1.239 11 F CB -0.221 38.824 39.000 0.075 0.000 0.991 11 F HN 0.147 nan 8.300 nan 0.000 0.474 12 L N -0.074 121.350 121.223 0.334 0.000 2.093 12 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 12 L C 1.992 178.930 176.870 0.114 0.000 1.085 12 L CA 1.484 56.459 54.840 0.225 0.000 0.755 12 L CB -0.754 41.435 42.059 0.217 0.000 0.904 12 L HN 0.096 nan 8.230 nan 0.000 0.435 13 D N -0.364 120.105 120.400 0.115 0.000 2.097 13 D HA -0.225 4.412 4.640 -0.005 0.000 0.195 13 D C 1.834 178.152 176.300 0.030 0.000 0.989 13 D CA 1.149 55.222 54.000 0.123 0.000 0.827 13 D CB -0.226 40.695 40.800 0.201 0.000 0.966 13 D HN 0.218 nan 8.370 nan 0.000 0.456 14 F N 0.210 119.941 119.950 -0.364 0.000 2.095 14 F HA -0.200 4.323 4.527 -0.006 0.000 0.298 14 F C 1.789 177.151 175.800 -0.729 0.000 1.104 14 F CA 1.302 58.800 58.000 -0.836 0.000 1.232 14 F CB -0.303 37.756 39.000 -1.569 0.000 0.987 14 F HN -0.126 nan 8.300 nan 0.000 0.475 15 F N -0.198 119.439 119.950 -0.521 0.000 2.407 15 F HA -0.103 4.420 4.527 -0.006 0.000 0.299 15 F C 2.736 178.363 175.800 -0.287 0.000 1.097 15 F CA 1.474 59.102 58.000 -0.620 0.000 1.422 15 F CB -1.098 37.465 39.000 -0.730 0.000 1.067 15 F HN 0.226 nan 8.300 nan 0.000 0.539 16 H N -0.225 118.788 119.070 -0.095 0.000 2.357 16 H HA -0.128 4.426 4.556 -0.003 0.000 0.301 16 H C 2.307 177.571 175.328 -0.106 0.000 1.082 16 H CA 1.718 57.740 56.048 -0.044 0.000 1.342 16 H CB 0.039 29.791 29.762 -0.016 0.000 1.389 16 H HN 0.303 nan 8.280 nan 0.000 0.511 17 S N 0.488 116.044 115.700 -0.241 0.000 2.423 17 S HA -0.055 4.411 4.470 -0.005 0.000 0.231 17 S C 1.558 175.949 174.600 -0.348 0.000 1.014 17 S CA 0.603 58.634 58.200 -0.282 0.000 0.965 17 S CB -0.055 63.040 63.200 -0.176 0.000 0.785 17 S HN 0.223 nan 8.310 nan 0.000 0.495 18 K N 1.346 121.471 120.400 -0.459 0.000 2.546 18 K HA 0.264 4.581 4.320 -0.005 0.000 0.198 18 K C 1.242 177.674 176.600 -0.281 0.000 1.028 18 K CA 0.520 56.550 56.287 -0.429 0.000 1.150 18 K CB -0.642 31.352 32.500 -0.843 0.000 0.876 18 K HN 0.629 nan 8.250 nan 0.000 0.508 19 G N 1.426 110.064 108.800 -0.271 0.000 2.136 19 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.242 19 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.242 19 G C -0.475 174.280 174.900 -0.243 0.000 0.989 19 G CA -0.017 44.931 45.100 -0.254 0.000 0.682 19 G HN 0.507 nan 8.290 nan 0.000 0.522 20 H N -0.100 118.891 119.070 -0.132 0.000 2.580 20 H HA 0.522 5.075 4.556 -0.006 0.000 0.322 20 H C 0.511 175.837 175.328 -0.005 0.000 1.082 20 H CA -0.064 55.957 56.048 -0.045 0.000 1.383 20 H CB 1.275 31.009 29.762 -0.046 0.000 1.450 20 H HN 0.309 nan 8.280 nan 0.000 0.505 21 Q N 2.823 122.654 119.800 0.051 0.000 2.286 21 Q HA 0.159 4.496 4.340 -0.005 0.000 0.267 21 Q C -1.032 174.948 176.000 -0.034 0.000 1.028 21 Q CA -0.328 55.438 55.803 -0.062 0.000 0.901 21 Q CB 0.390 28.878 28.738 -0.417 0.000 1.183 21 Q HN 0.503 nan 8.270 nan 0.000 0.392 22 V N 6.033 125.974 119.914 0.044 0.000 2.439 22 V HA 0.188 4.305 4.120 -0.005 0.000 0.271 22 V C -0.115 175.993 176.094 0.023 0.000 1.040 22 V CA -0.306 62.030 62.300 0.060 0.000 1.002 22 V CB 0.719 32.572 31.823 0.050 0.000 1.000 22 V HN 0.631 nan 8.190 nan 0.000 0.477 23 V N 4.585 124.554 119.914 0.091 0.000 2.547 23 V HA 0.676 4.793 4.120 -0.005 0.000 0.299 23 V C 0.633 176.806 176.094 0.131 0.000 1.040 23 V CA -0.776 61.597 62.300 0.121 0.000 0.913 23 V CB 1.834 33.825 31.823 0.280 0.000 0.992 23 V HN 0.962 nan 8.190 nan 0.000 0.449 24 A N 2.970 125.842 122.820 0.086 0.000 2.462 24 A HA 0.402 4.718 4.320 -0.005 0.000 0.243 24 A C 0.743 178.359 177.584 0.053 0.000 1.076 24 A CA 0.323 52.398 52.037 0.063 0.000 0.773 24 A CB 0.233 19.259 19.000 0.044 0.000 1.010 24 A HN 1.030 nan 8.150 nan 0.000 0.493 25 S N 1.908 117.632 115.700 0.040 0.000 2.552 25 S HA 0.292 4.758 4.470 -0.005 0.000 0.289 25 S C 0.852 175.443 174.600 -0.015 0.000 1.304 25 S CA 0.018 58.221 58.200 0.005 0.000 1.063 25 S CB -0.213 62.977 63.200 -0.016 0.000 0.848 25 S HN 1.513 nan 8.310 nan 0.000 0.499 26 S N 4.053 119.721 115.700 -0.053 0.000 2.634 26 S HA 0.483 4.949 4.470 -0.005 0.000 0.261 26 S C 0.417 175.010 174.600 -0.012 0.000 1.271 26 S CA -0.362 57.812 58.200 -0.043 0.000 0.985 26 S CB 0.595 63.741 63.200 -0.089 0.000 0.968 26 S HN 1.122 nan 8.310 nan 0.000 0.568 27 S N 0.092 115.807 115.700 0.025 0.000 2.614 27 S HA 0.293 4.760 4.470 -0.005 0.000 0.265 27 S C 1.012 175.621 174.600 0.016 0.000 1.303 27 S CA -0.870 57.357 58.200 0.046 0.000 1.000 27 S CB -0.123 63.132 63.200 0.093 0.000 0.935 27 S HN 0.649 nan 8.310 nan 0.000 0.551 28 L N 0.801 122.036 121.223 0.020 0.000 2.362 28 L HA 0.080 4.417 4.340 -0.005 0.000 0.219 28 L C 0.272 177.185 176.870 0.071 0.000 1.134 28 L CA 0.237 55.075 54.840 -0.002 0.000 0.807 28 L CB -0.409 41.605 42.059 -0.075 0.000 0.927 28 L HN 0.474 nan 8.230 nan 0.000 0.447 29 V N 1.995 121.931 119.914 0.037 0.000 2.408 29 V HA 0.201 4.318 4.120 -0.005 0.000 0.267 29 V C -2.090 173.868 176.094 -0.227 0.000 1.047 29 V CA -1.328 60.953 62.300 -0.032 0.000 0.937 29 V CB 0.711 32.480 31.823 -0.090 0.000 0.999 29 V HN 0.005 nan 8.190 nan 0.000 0.472 30 P HA 0.393 nan 4.420 nan 0.000 0.297 30 P C -0.447 176.700 177.300 -0.255 0.000 1.342 30 P CA -0.403 62.600 63.100 -0.161 0.000 0.801 30 P CB 0.735 32.409 31.700 -0.043 0.000 0.920 31 H N 0.932 120.013 119.070 0.019 0.000 2.575 31 H HA 0.142 4.695 4.556 -0.006 0.000 0.267 31 H C 1.589 176.920 175.328 0.004 0.000 0.966 31 H CA 0.293 56.349 56.048 0.014 0.000 1.165 31 H CB 0.056 29.824 29.762 0.009 0.000 1.433 31 H HN 0.416 nan 8.280 nan 0.000 0.544 32 N N 0.796 119.540 118.700 0.074 0.000 2.207 32 N HA -0.060 4.677 4.740 -0.005 0.000 0.182 32 N C -0.432 175.100 175.510 0.037 0.000 1.020 32 N CA 0.876 53.951 53.050 0.041 0.000 0.858 32 N CB 0.229 38.722 38.487 0.011 0.000 0.991 32 N HN 0.350 nan 8.380 nan 0.000 0.427 33 D N 0.266 120.683 120.400 0.027 0.000 2.498 33 D HA 0.208 4.845 4.640 -0.005 0.000 0.247 33 D C -1.708 174.598 176.300 0.010 0.000 1.070 33 D CA -1.817 52.199 54.000 0.025 0.000 0.842 33 D CB 2.097 42.915 40.800 0.030 0.000 1.361 33 D HN -0.047 nan 8.370 nan 0.000 0.484 34 P HA -0.083 nan 4.420 nan 0.000 0.225 34 P C 0.833 178.131 177.300 -0.004 0.000 1.156 34 P CA 0.804 63.908 63.100 0.007 0.000 0.787 34 P CB 0.135 31.847 31.700 0.020 0.000 0.802 35 T N -0.838 113.718 114.554 0.004 0.000 2.929 35 T HA -0.039 4.308 4.350 -0.005 0.000 0.271 35 T C 0.879 175.574 174.700 -0.009 0.000 1.085 35 T CA 0.467 62.569 62.100 0.002 0.000 1.125 35 T CB -0.375 68.502 68.868 0.016 0.000 0.874 35 T HN -0.017 nan 8.240 nan 0.000 0.494 36 L N 1.280 122.495 121.223 -0.013 0.000 2.317 36 L HA 0.524 4.861 4.340 -0.005 0.000 0.281 36 L C 0.764 177.588 176.870 -0.076 0.000 1.024 36 L CA -1.164 53.667 54.840 -0.015 0.000 0.810 36 L CB 1.308 43.378 42.059 0.020 0.000 1.240 36 L HN -0.075 nan 8.230 nan 0.000 0.427 37 L N 4.541 125.680 121.223 -0.140 0.000 1.988 37 L HA 0.224 4.561 4.340 -0.005 0.000 0.207 37 L C -0.316 176.247 176.870 -0.511 0.000 1.071 37 L CA 1.725 56.323 54.840 -0.403 0.000 0.744 37 L CB -0.081 41.688 42.059 -0.484 0.000 0.893 37 L HN 0.513 nan 8.230 nan 0.000 0.433 38 F N -1.937 118.029 119.950 0.028 0.000 2.626 38 F HA 0.345 4.869 4.527 -0.004 0.000 0.311 38 F C 0.256 176.052 175.800 -0.007 0.000 1.088 38 F CA -1.465 56.539 58.000 0.007 0.000 0.949 38 F CB 0.572 39.589 39.000 0.027 0.000 1.322 38 F HN -0.467 nan 8.300 nan 0.000 0.461 39 T N 1.555 116.217 114.554 0.179 0.000 2.831 39 T HA 0.100 4.446 4.350 -0.005 0.000 0.291 39 T C 0.715 175.423 174.700 0.013 0.000 0.981 39 T CA 0.244 62.371 62.100 0.045 0.000 1.174 39 T CB -0.168 68.681 68.868 -0.032 0.000 0.929 39 T HN 0.680 nan 8.240 nan 0.000 0.532 40 N N 1.096 119.800 118.700 0.006 0.000 2.159 40 N HA 0.431 5.168 4.740 -0.005 0.000 0.217 40 N C -0.184 175.285 175.510 -0.068 0.000 1.223 40 N CA -0.479 52.557 53.050 -0.023 0.000 0.896 40 N CB 0.933 39.422 38.487 0.002 0.000 1.064 40 N HN 0.618 nan 8.380 nan 0.000 0.518 41 A N -1.076 121.720 122.820 -0.040 0.000 2.604 41 A HA 0.695 5.011 4.320 -0.005 0.000 0.295 41 A C 0.866 178.467 177.584 0.029 0.000 1.067 41 A CA -0.527 51.513 52.037 0.006 0.000 0.683 41 A CB 0.773 19.838 19.000 0.107 0.000 1.281 41 A HN 0.063 nan 8.150 nan 0.000 0.407 42 G N 0.514 109.370 108.800 0.093 0.000 2.470 42 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.220 42 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.220 42 G C 1.110 176.125 174.900 0.192 0.000 1.121 42 G CA 1.783 47.012 45.100 0.215 0.000 0.766 42 G HN 1.089 nan 8.290 nan 0.000 0.553 43 M N -0.269 119.483 119.600 0.253 0.000 2.562 43 M HA 0.257 4.734 4.480 -0.005 0.000 0.257 43 M C 1.486 177.918 176.300 0.219 0.000 1.099 43 M CA 0.834 56.311 55.300 0.294 0.000 1.099 43 M CB -0.918 31.935 32.600 0.420 0.000 1.427 43 M HN 0.126 nan 8.290 nan 0.000 0.489 44 N N 1.531 120.290 118.700 0.097 0.000 2.061 44 N HA -0.270 4.467 4.740 -0.005 0.000 0.193 44 N C 1.734 177.208 175.510 -0.060 0.000 1.030 44 N CA 1.848 54.928 53.050 0.050 0.000 0.856 44 N CB -0.330 38.167 38.487 0.018 0.000 1.023 44 N HN 0.794 nan 8.380 nan 0.000 0.424 45 Q N -0.236 119.398 119.800 -0.277 0.000 2.436 45 Q HA -0.057 4.280 4.340 -0.005 0.000 0.209 45 Q C 0.363 176.030 176.000 -0.555 0.000 0.965 45 Q CA 1.058 56.587 55.803 -0.457 0.000 0.910 45 Q CB -0.033 28.316 28.738 -0.649 0.000 0.980 45 Q HN 0.383 nan 8.270 nan 0.000 0.491 46 F N 0.589 120.492 119.950 -0.078 0.000 2.653 46 F HA 0.331 4.855 4.527 -0.006 0.000 0.304 46 F C 1.780 177.552 175.800 -0.046 0.000 1.092 46 F CA -0.795 57.085 58.000 -0.200 0.000 1.279 46 F CB 0.222 39.028 39.000 -0.324 0.000 1.044 46 F HN -0.012 nan 8.300 nan 0.000 0.564 47 K N 1.001 121.547 120.400 0.243 0.000 2.052 47 K HA -0.243 4.074 4.320 -0.005 0.000 0.215 47 K C 1.039 177.791 176.600 0.252 0.000 1.053 47 K CA 2.382 58.867 56.287 0.330 0.000 0.934 47 K CB -0.210 32.405 32.500 0.192 0.000 0.717 47 K HN 0.135 nan 8.250 nan 0.000 0.450 48 D N 0.185 120.641 120.400 0.095 0.000 2.347 48 D HA -0.062 4.575 4.640 -0.005 0.000 0.215 48 D C 1.870 178.152 176.300 -0.030 0.000 0.976 48 D CA 0.491 54.517 54.000 0.043 0.000 0.884 48 D CB 0.235 41.038 40.800 0.005 0.000 0.915 48 D HN 0.098 nan 8.370 nan 0.000 0.526 49 V N 0.502 120.328 119.914 -0.147 0.000 2.379 49 V HA -0.201 3.916 4.120 -0.005 0.000 0.245 49 V C 2.046 177.999 176.094 -0.236 0.000 1.044 49 V CA 1.150 63.230 62.300 -0.367 0.000 1.036 49 V CB -0.654 30.658 31.823 -0.852 0.000 0.664 49 V HN 0.052 nan 8.190 nan 0.000 0.453 50 F N 0.125 120.113 119.950 0.062 0.000 2.216 50 F HA -0.101 4.423 4.527 -0.005 0.000 0.300 50 F C 2.108 177.952 175.800 0.072 0.000 1.085 50 F CA 1.251 59.327 58.000 0.128 0.000 1.326 50 F CB -0.771 38.336 39.000 0.178 0.000 1.027 50 F HN 0.056 nan 8.300 nan 0.000 0.497 51 L N -0.940 120.418 121.223 0.225 0.000 2.217 51 L HA 0.069 4.405 4.340 -0.005 0.000 0.211 51 L C 2.090 179.003 176.870 0.071 0.000 1.107 51 L CA 1.035 55.958 54.840 0.138 0.000 0.783 51 L CB -0.944 41.184 42.059 0.115 0.000 0.919 51 L HN 0.419 nan 8.230 nan 0.000 0.442 52 G N -0.540 108.276 108.800 0.027 0.000 2.175 52 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.244 52 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.244 52 G C 0.838 175.722 174.900 -0.026 0.000 0.982 52 G CA 0.322 45.414 45.100 -0.013 0.000 0.641 52 G HN 0.273 nan 8.290 nan 0.000 0.527 53 L N 0.054 121.268 121.223 -0.015 0.000 2.179 53 L HA 0.225 4.562 4.340 -0.005 0.000 0.208 53 L C 1.062 177.904 176.870 -0.047 0.000 1.096 53 L CA 1.233 56.062 54.840 -0.019 0.000 0.779 53 L CB -0.008 42.053 42.059 0.002 0.000 0.922 53 L HN 0.343 nan 8.230 nan 0.000 0.443 54 D N 0.108 120.461 120.400 -0.079 0.000 2.375 54 D HA 0.312 4.949 4.640 -0.005 0.000 0.247 54 D C -0.891 175.302 176.300 -0.178 0.000 1.061 54 D CA -0.494 53.439 54.000 -0.112 0.000 0.834 54 D CB 1.871 42.607 40.800 -0.108 0.000 1.247 54 D HN -0.288 nan 8.370 nan 0.000 0.489 55 K N 2.388 122.686 120.400 -0.171 0.000 2.292 55 K HA 0.536 4.853 4.320 -0.005 0.000 0.257 55 K C -0.447 175.996 176.600 -0.262 0.000 0.940 55 K CA -0.705 55.459 56.287 -0.205 0.000 0.811 55 K CB 1.184 33.603 32.500 -0.135 0.000 1.120 55 K HN 0.260 nan 8.250 nan 0.000 0.428 56 R N 1.861 122.131 120.500 -0.384 0.000 2.919 56 R HA 0.364 4.701 4.340 -0.005 0.000 0.260 56 R C 0.090 176.135 176.300 -0.425 0.000 1.067 56 R CA -0.955 54.818 56.100 -0.545 0.000 1.003 56 R CB 0.785 30.421 30.300 -1.107 0.000 1.192 56 R HN 0.527 nan 8.270 nan 0.000 0.488 57 N N 0.324 118.801 118.700 -0.372 0.000 2.398 57 N HA 0.036 4.772 4.740 -0.005 0.000 0.188 57 N C -0.751 174.766 175.510 0.012 0.000 1.122 57 N CA 0.338 53.325 53.050 -0.105 0.000 0.866 57 N CB 0.128 38.634 38.487 0.033 0.000 0.970 57 N HN 0.392 nan 8.380 nan 0.000 0.462 58 Y N -2.651 117.669 120.300 0.035 0.000 2.485 58 Y HA 0.507 5.054 4.550 -0.005 0.000 0.345 58 Y C 1.086 177.066 175.900 0.133 0.000 0.998 58 Y CA -1.295 56.847 58.100 0.070 0.000 1.059 58 Y CB 0.930 39.446 38.460 0.094 0.000 1.234 58 Y HN -0.123 nan 8.280 nan 0.000 0.461 59 S N 0.926 116.773 115.700 0.245 0.000 2.524 59 S HA 0.301 4.768 4.470 -0.005 0.000 0.215 59 S C 0.122 174.800 174.600 0.130 0.000 0.986 59 S CA -0.474 57.853 58.200 0.213 0.000 0.911 59 S CB -0.075 63.177 63.200 0.087 0.000 0.805 59 S HN 0.760 nan 8.310 nan 0.000 0.501 60 R N 0.531 121.105 120.500 0.123 0.000 2.651 60 R HA 0.866 5.202 4.340 -0.005 0.000 0.278 60 R C -1.307 175.073 176.300 0.134 0.000 1.010 60 R CA -0.613 55.442 56.100 -0.075 0.000 0.896 60 R CB 1.290 31.450 30.300 -0.234 0.000 1.211 60 R HN 0.132 nan 8.270 nan 0.000 0.456 61 A N 0.511 123.414 122.820 0.138 0.000 2.532 61 A HA 0.808 5.125 4.320 -0.005 0.000 0.290 61 A C -1.164 176.558 177.584 0.231 0.000 1.143 61 A CA -0.767 51.375 52.037 0.175 0.000 0.728 61 A CB 2.427 21.493 19.000 0.110 0.000 1.317 61 A HN 0.747 nan 8.150 nan 0.000 0.414 62 T N 0.151 114.825 114.554 0.200 0.000 2.993 62 T HA 0.704 5.051 4.350 -0.005 0.000 0.312 62 T C -0.753 174.122 174.700 0.292 0.000 1.115 62 T CA 0.376 62.551 62.100 0.125 0.000 1.027 62 T CB 1.188 70.002 68.868 -0.090 0.000 1.116 62 T HN 1.821 nan 8.240 nan 0.000 0.464 63 T N 0.394 115.178 114.554 0.383 0.000 2.864 63 T HA 0.694 5.041 4.350 -0.005 0.000 0.299 63 T C -0.667 174.151 174.700 0.197 0.000 1.166 63 T CA -0.833 61.465 62.100 0.330 0.000 1.007 63 T CB 1.805 70.931 68.868 0.430 0.000 1.219 63 T HN 0.493 nan 8.240 nan 0.000 0.506 64 S N 1.116 116.875 115.700 0.098 0.000 2.426 64 S HA 0.363 4.829 4.470 -0.005 0.000 0.236 64 S C -0.505 174.056 174.600 -0.065 0.000 1.368 64 S CA -0.563 57.618 58.200 -0.032 0.000 1.154 64 S CB -0.016 63.161 63.200 -0.039 0.000 1.037 64 S HN 0.750 nan 8.310 nan 0.000 0.481 65 Q N 3.655 123.405 119.800 -0.083 0.000 2.286 65 Q HA 0.324 4.661 4.340 -0.005 0.000 0.257 65 Q C 0.192 176.001 176.000 -0.319 0.000 0.941 65 Q CA -0.425 55.296 55.803 -0.137 0.000 0.912 65 Q CB 0.644 29.335 28.738 -0.078 0.000 1.192 65 Q HN 0.747 nan 8.270 nan 0.000 0.410 66 R N 1.980 122.266 120.500 -0.356 0.000 2.340 66 R HA 0.570 4.907 4.340 -0.005 0.000 0.300 66 R C -0.962 174.942 176.300 -0.660 0.000 1.069 66 R CA -0.505 55.205 56.100 -0.650 0.000 0.984 66 R CB 0.356 30.347 30.300 -0.515 0.000 1.003 66 R HN 0.510 nan 8.270 nan 0.000 0.459 67 C N 2.534 121.236 119.300 -0.998 0.000 2.712 67 C HA 0.551 5.008 4.460 -0.005 0.000 0.308 67 C C -0.488 174.114 174.990 -0.648 0.000 1.201 67 C CA -0.779 57.769 59.018 -0.784 0.000 1.554 67 C CB 1.940 29.063 27.740 -1.030 0.000 2.117 67 C HN 0.690 nan 8.230 nan 0.000 0.480 68 V N 3.295 123.076 119.914 -0.223 0.000 2.407 68 V HA 0.451 4.567 4.120 -0.005 0.000 0.291 68 V C -0.090 176.133 176.094 0.214 0.000 1.018 68 V CA -0.445 61.870 62.300 0.026 0.000 0.842 68 V CB 1.249 33.064 31.823 -0.013 0.000 0.996 68 V HN 0.815 nan 8.190 nan 0.000 0.426 69 R N 3.918 124.616 120.500 0.330 0.000 2.755 69 R HA 0.591 4.928 4.340 -0.005 0.000 0.268 69 R C 0.450 176.930 176.300 0.300 0.000 1.295 69 R CA -0.102 56.211 56.100 0.355 0.000 1.379 69 R CB 1.105 31.661 30.300 0.428 0.000 1.170 69 R HN 0.771 nan 8.270 nan 0.000 0.584 70 A N 1.014 124.011 122.820 0.294 0.000 2.603 70 A HA 0.430 4.747 4.320 -0.005 0.000 0.277 70 A C 0.399 178.089 177.584 0.176 0.000 1.158 70 A CA -0.136 52.038 52.037 0.227 0.000 0.962 70 A CB 1.023 20.163 19.000 0.234 0.000 1.189 70 A HN 0.637 nan 8.150 nan 0.000 0.552 71 G N -2.745 106.155 108.800 0.167 0.000 2.646 71 G HA2 0.600 4.557 3.960 -0.005 0.000 0.291 71 G HA3 0.600 4.557 3.960 -0.005 0.000 0.291 71 G C 0.374 175.315 174.900 0.068 0.000 1.445 71 G CA 0.281 45.429 45.100 0.079 0.000 0.814 71 G HN 1.618 nan 8.290 nan 0.000 0.495 72 G N 0.499 109.312 108.800 0.021 0.000 2.583 72 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.292 72 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.292 72 G C 1.158 176.047 174.900 -0.020 0.000 1.203 72 G CA 1.092 46.194 45.100 0.003 0.000 0.987 72 G HN 1.063 nan 8.290 nan 0.000 0.554 73 K N 0.645 121.002 120.400 -0.071 0.000 2.288 73 K HA 0.068 4.385 4.320 -0.005 0.000 0.201 73 K C 0.841 177.194 176.600 -0.411 0.000 1.048 73 K CA 1.263 57.398 56.287 -0.254 0.000 0.956 73 K CB -0.010 32.273 32.500 -0.362 0.000 0.746 73 K HN 0.573 nan 8.250 nan 0.000 0.461 74 H N 0.111 119.227 119.070 0.077 0.000 2.697 74 H HA 0.210 4.763 4.556 -0.005 0.000 0.270 74 H C -0.952 174.457 175.328 0.136 0.000 1.188 74 H CA -0.519 55.605 56.048 0.128 0.000 1.322 74 H CB 0.453 30.326 29.762 0.185 0.000 1.405 74 H HN -0.047 nan 8.280 nan 0.000 0.502 75 N N 2.542 121.346 118.700 0.172 0.000 2.573 75 N HA 0.069 4.806 4.740 -0.005 0.000 0.262 75 N C -0.389 175.197 175.510 0.126 0.000 1.029 75 N CA -0.327 52.809 53.050 0.144 0.000 0.882 75 N CB 1.053 39.590 38.487 0.083 0.000 1.204 75 N HN 0.427 nan 8.380 nan 0.000 0.519 76 D N 2.865 123.362 120.400 0.161 0.000 2.440 76 D HA -0.004 4.633 4.640 -0.005 0.000 0.216 76 D C 1.702 178.071 176.300 0.115 0.000 1.150 76 D CA -0.233 53.841 54.000 0.122 0.000 0.832 76 D CB 0.822 41.743 40.800 0.201 0.000 0.992 76 D HN 0.401 nan 8.370 nan 0.000 0.502 77 L N 1.568 122.865 121.223 0.123 0.000 2.013 77 L HA -0.178 4.158 4.340 -0.005 0.000 0.212 77 L C 1.750 178.697 176.870 0.127 0.000 1.073 77 L CA 1.980 56.897 54.840 0.129 0.000 0.753 77 L CB -0.228 41.887 42.059 0.094 0.000 0.890 77 L HN -0.136 nan 8.230 nan 0.000 0.432 78 E N -0.396 119.845 120.200 0.068 0.000 2.418 78 E HA -0.103 4.244 4.350 -0.005 0.000 0.197 78 E C 1.732 178.348 176.600 0.027 0.000 1.026 78 E CA 0.492 56.917 56.400 0.041 0.000 0.862 78 E CB -0.468 29.218 29.700 -0.023 0.000 0.799 78 E HN 0.614 nan 8.360 nan 0.000 0.518 79 N N 0.422 119.121 118.700 -0.002 0.000 2.416 79 N HA -0.039 4.698 4.740 -0.005 0.000 0.177 79 N C 0.358 175.950 175.510 0.137 0.000 1.036 79 N CA 0.148 53.164 53.050 -0.057 0.000 0.901 79 N CB 0.266 38.486 38.487 -0.446 0.000 0.976 79 N HN -0.039 nan 8.380 nan 0.000 0.444 80 V N 0.904 120.937 119.914 0.197 0.000 2.458 80 V HA 0.239 4.355 4.120 -0.005 0.000 0.287 80 V C 1.484 177.666 176.094 0.146 0.000 1.009 80 V CA 1.004 63.445 62.300 0.236 0.000 1.091 80 V CB 0.150 32.171 31.823 0.329 0.000 0.960 80 V HN 0.600 nan 8.190 nan 0.000 0.476 81 G N 4.187 112.985 108.800 -0.004 0.000 2.232 81 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.226 81 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.226 81 G C 0.375 175.042 174.900 -0.389 0.000 0.996 81 G CA 0.446 45.376 45.100 -0.285 0.000 0.626 81 G HN 0.688 nan 8.290 nan 0.000 0.509 82 Y N 1.434 121.713 120.300 -0.035 0.000 2.498 82 Y HA 0.379 4.925 4.550 -0.005 0.000 0.259 82 Y C 1.909 177.813 175.900 0.008 0.000 1.086 82 Y CA 1.077 59.162 58.100 -0.025 0.000 1.287 82 Y CB 0.814 39.258 38.460 -0.026 0.000 1.146 82 Y HN 0.473 nan 8.280 nan 0.000 0.523 83 T N -3.050 111.609 114.554 0.176 0.000 2.926 83 T HA 0.716 5.062 4.350 -0.005 0.000 0.289 83 T C 0.543 175.328 174.700 0.142 0.000 1.054 83 T CA -0.460 61.748 62.100 0.180 0.000 1.015 83 T CB 1.971 71.034 68.868 0.325 0.000 1.167 83 T HN -0.024 nan 8.240 nan 0.000 0.526 84 A N 0.384 123.260 122.820 0.094 0.000 2.460 84 A HA 0.331 4.648 4.320 -0.005 0.000 0.258 84 A C 1.581 179.117 177.584 -0.079 0.000 1.300 84 A CA -0.329 51.749 52.037 0.069 0.000 0.913 84 A CB -0.429 18.579 19.000 0.013 0.000 1.031 84 A HN 0.841 nan 8.150 nan 0.000 0.512 85 R N -1.204 119.211 120.500 -0.142 0.000 2.539 85 R HA 0.208 4.545 4.340 -0.005 0.000 0.342 85 R C -1.028 174.891 176.300 -0.634 0.000 0.941 85 R CA -0.202 55.672 56.100 -0.376 0.000 1.146 85 R CB -0.108 30.000 30.300 -0.320 0.000 1.541 85 R HN 0.437 nan 8.270 nan 0.000 0.525 86 H N 1.049 119.898 119.070 -0.369 0.000 2.457 86 H HA 0.503 5.056 4.556 -0.005 0.000 0.335 86 H C -0.645 174.452 175.328 -0.385 0.000 1.115 86 H CA -0.328 55.519 56.048 -0.334 0.000 1.219 86 H CB 1.063 30.771 29.762 -0.088 0.000 1.471 86 H HN 0.108 nan 8.280 nan 0.000 0.491 87 H N -0.013 119.112 119.070 0.092 0.000 2.907 87 H HA 0.169 4.722 4.556 -0.004 0.000 0.361 87 H C 0.668 176.175 175.328 0.298 0.000 1.194 87 H CA -0.390 55.795 56.048 0.228 0.000 1.152 87 H CB 1.648 31.565 29.762 0.257 0.000 1.867 87 H HN 0.748 nan 8.280 nan 0.000 0.561 88 T N -1.779 113.074 114.554 0.498 0.000 2.901 88 T HA 0.038 4.385 4.350 -0.005 0.000 0.252 88 T C 0.712 175.687 174.700 0.458 0.000 1.035 88 T CA 0.324 62.663 62.100 0.397 0.000 1.142 88 T CB 0.043 69.058 68.868 0.245 0.000 0.869 88 T HN 0.274 nan 8.240 nan 0.000 0.442 89 F N 3.395 123.519 119.950 0.290 0.000 2.404 89 F HA 0.570 5.094 4.527 -0.006 0.000 0.354 89 F C -1.069 174.861 175.800 0.216 0.000 1.122 89 F CA -2.136 55.941 58.000 0.129 0.000 1.080 89 F CB 0.849 39.847 39.000 -0.004 0.000 1.131 89 F HN 0.296 nan 8.300 nan 0.000 0.471 90 F N 2.419 122.039 119.950 -0.550 0.000 2.686 90 F HA 0.593 5.118 4.527 -0.004 0.000 0.311 90 F C -1.771 173.695 175.800 -0.557 0.000 1.128 90 F CA -1.208 56.578 58.000 -0.357 0.000 0.946 90 F CB 1.205 40.201 39.000 -0.007 0.000 1.336 90 F HN 0.304 nan 8.300 nan 0.000 0.457 91 E N 2.190 122.212 120.200 -0.297 0.000 2.166 91 E HA 0.434 4.781 4.350 -0.005 0.000 0.275 91 E C -1.212 175.257 176.600 -0.218 0.000 0.941 91 E CA -0.909 55.263 56.400 -0.380 0.000 0.784 91 E CB 2.381 31.916 29.700 -0.274 0.000 1.115 91 E HN 0.588 nan 8.360 nan 0.000 0.399 92 M N 3.593 123.023 119.600 -0.282 0.000 2.061 92 M HA 0.265 4.742 4.480 -0.005 0.000 0.346 92 M C -0.682 175.430 176.300 -0.313 0.000 1.112 92 M CA -0.528 54.644 55.300 -0.212 0.000 1.021 92 M CB 0.592 33.111 32.600 -0.135 0.000 1.530 92 M HN 0.295 nan 8.290 nan 0.000 0.437 93 L N 3.850 124.744 121.223 -0.548 0.000 2.342 93 L HA 0.504 4.841 4.340 -0.005 0.000 0.285 93 L C 0.618 177.003 176.870 -0.809 0.000 1.095 93 L CA -0.418 53.808 54.840 -1.023 0.000 0.843 93 L CB -0.067 40.909 42.059 -1.805 0.000 1.201 93 L HN 0.750 nan 8.230 nan 0.000 0.445 94 G N 3.010 111.624 108.800 -0.311 0.000 2.620 94 G HA2 0.486 4.443 3.960 -0.005 0.000 0.301 94 G HA3 0.486 4.443 3.960 -0.005 0.000 0.301 94 G C -1.288 173.270 174.900 -0.570 0.000 1.347 94 G CA -0.671 44.245 45.100 -0.307 0.000 0.971 94 G HN 0.569 nan 8.290 nan 0.000 0.488 95 N N -0.164 118.013 118.700 -0.872 0.000 2.314 95 N HA 0.683 5.420 4.740 -0.005 0.000 0.304 95 N C -1.684 173.206 175.510 -1.033 0.000 1.073 95 N CA -0.600 51.764 53.050 -1.144 0.000 0.822 95 N CB 2.284 39.746 38.487 -1.708 0.000 1.280 95 N HN 0.224 nan 8.380 nan 0.000 0.489 96 F N -0.392 119.430 119.950 -0.213 0.000 2.556 96 F HA 0.437 4.961 4.527 -0.006 0.000 0.314 96 F C 0.389 175.822 175.800 -0.611 0.000 1.106 96 F CA -0.934 56.872 58.000 -0.322 0.000 0.911 96 F CB 2.264 40.997 39.000 -0.444 0.000 1.190 96 F HN 0.458 nan 8.300 nan 0.000 0.448 97 S N 3.014 118.430 115.700 -0.474 0.000 2.552 97 S HA 0.668 5.134 4.470 -0.005 0.000 0.314 97 S C -1.221 173.062 174.600 -0.529 0.000 1.099 97 S CA -0.475 57.302 58.200 -0.704 0.000 1.070 97 S CB 0.023 62.587 63.200 -1.060 0.000 0.998 97 S HN 0.434 nan 8.310 nan 0.000 0.474 98 F N 3.647 123.538 119.950 -0.098 0.000 2.291 98 F HA 0.533 5.056 4.527 -0.006 0.000 0.368 98 F C 1.524 177.272 175.800 -0.088 0.000 1.085 98 F CA -0.360 57.569 58.000 -0.119 0.000 1.165 98 F CB 0.801 39.650 39.000 -0.252 0.000 1.429 98 F HN 0.888 nan 8.300 nan 0.000 0.503 99 G N 1.358 110.193 108.800 0.057 0.000 2.162 99 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.260 99 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.260 99 G C -0.045 174.837 174.900 -0.030 0.000 0.976 99 G CA 0.617 45.716 45.100 -0.003 0.000 0.655 99 G HN 0.598 nan 8.290 nan 0.000 0.533 100 D N -0.798 119.566 120.400 -0.061 0.000 2.733 100 D HA 0.497 5.134 4.640 -0.005 0.000 0.239 100 D C 1.171 177.474 176.300 0.005 0.000 1.225 100 D CA -0.017 53.966 54.000 -0.029 0.000 1.168 100 D CB 0.047 40.827 40.800 -0.033 0.000 1.110 100 D HN 0.467 nan 8.370 nan 0.000 0.440 101 Y N -0.300 120.055 120.300 0.092 0.000 2.480 101 Y HA 0.333 4.879 4.550 -0.006 0.000 0.338 101 Y C -0.198 175.855 175.900 0.254 0.000 1.220 101 Y CA -0.885 57.295 58.100 0.133 0.000 1.430 101 Y CB 0.107 38.650 38.460 0.137 0.000 1.311 101 Y HN 0.134 nan 8.280 nan 0.000 0.575 102 F N 1.801 121.835 119.950 0.140 0.000 2.982 102 F HA 0.423 4.947 4.527 -0.006 0.000 0.227 102 F C 1.460 177.317 175.800 0.096 0.000 1.432 102 F CA -1.477 56.559 58.000 0.060 0.000 0.946 102 F CB 0.296 39.271 39.000 -0.041 0.000 1.994 102 F HN 0.518 nan 8.300 nan 0.000 0.462 103 K N 0.235 120.338 120.400 -0.495 0.000 2.057 103 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 103 K C 1.727 178.147 176.600 -0.301 0.000 1.049 103 K CA 1.724 57.615 56.287 -0.660 0.000 0.931 103 K CB -0.569 31.236 32.500 -1.158 0.000 0.714 103 K HN 0.274 nan 8.250 nan 0.000 0.440 104 L N 2.059 123.140 121.223 -0.236 0.000 1.994 104 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 104 L C 1.629 178.331 176.870 -0.281 0.000 1.071 104 L CA 1.960 56.650 54.840 -0.250 0.000 0.745 104 L CB -0.419 41.527 42.059 -0.189 0.000 0.892 104 L HN 0.110 nan 8.230 nan 0.000 0.431 105 D N -0.526 119.727 120.400 -0.244 0.000 2.183 105 D HA -0.064 4.572 4.640 -0.005 0.000 0.203 105 D C 2.165 178.148 176.300 -0.528 0.000 0.969 105 D CA 1.237 54.914 54.000 -0.538 0.000 0.842 105 D CB 0.014 40.467 40.800 -0.577 0.000 0.957 105 D HN 0.478 nan 8.370 nan 0.000 0.484 106 A N 1.004 123.810 122.820 -0.022 0.000 1.883 106 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 106 A C 2.344 179.912 177.584 -0.027 0.000 1.186 106 A CA 0.993 53.150 52.037 0.200 0.000 0.624 106 A CB -0.714 18.496 19.000 0.350 0.000 0.822 106 A HN 0.192 nan 8.150 nan 0.000 0.444 107 I N -0.516 119.946 120.570 -0.179 0.000 2.315 107 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 107 I C 2.337 178.249 176.117 -0.342 0.000 1.117 107 I CA 0.814 61.884 61.300 -0.383 0.000 1.404 107 I CB -0.273 37.278 38.000 -0.748 0.000 1.071 107 I HN 0.293 nan 8.210 nan 0.000 0.419 108 L N -0.202 120.818 121.223 -0.338 0.000 2.017 108 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 108 L C 2.527 179.350 176.870 -0.077 0.000 1.073 108 L CA 1.635 56.326 54.840 -0.249 0.000 0.745 108 L CB -0.602 41.235 42.059 -0.369 0.000 0.894 108 L HN 0.151 nan 8.230 nan 0.000 0.432 109 F N -0.152 119.774 119.950 -0.040 0.000 2.126 109 F HA -0.292 4.232 4.527 -0.004 0.000 0.299 109 F C 2.667 178.430 175.800 -0.062 0.000 1.096 109 F CA 0.698 58.720 58.000 0.038 0.000 1.255 109 F CB -0.389 38.711 39.000 0.167 0.000 0.997 109 F HN 0.084 nan 8.300 nan 0.000 0.479 110 A N 0.212 123.032 122.820 0.001 0.000 1.877 110 A HA -0.253 4.063 4.320 -0.005 0.000 0.216 110 A C 2.116 179.688 177.584 -0.021 0.000 1.186 110 A CA 1.327 53.127 52.037 -0.395 0.000 0.620 110 A CB -1.487 17.022 19.000 -0.819 0.000 0.822 110 A HN 0.711 nan 8.150 nan 0.000 0.443 111 W N 0.178 121.422 121.300 -0.094 0.000 2.358 111 W HA -0.195 4.462 4.660 -0.005 0.000 0.303 111 W C 1.834 178.348 176.519 -0.009 0.000 1.208 111 W CA 1.719 59.076 57.345 0.021 0.000 1.274 111 W CB -0.222 29.249 29.460 0.018 0.000 1.138 111 W HN 0.363 nan 8.180 nan 0.000 0.515 112 L N 1.178 122.438 121.223 0.062 0.000 2.012 112 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 112 L C 2.477 179.172 176.870 -0.291 0.000 1.073 112 L CA 1.914 56.727 54.840 -0.044 0.000 0.748 112 L CB -1.489 40.644 42.059 0.123 0.000 0.891 112 L HN 0.048 nan 8.230 nan 0.000 0.431 113 L N -1.074 119.798 121.223 -0.586 0.000 2.083 113 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 113 L C 2.231 178.747 176.870 -0.590 0.000 1.083 113 L CA 1.763 55.996 54.840 -1.010 0.000 0.752 113 L CB -0.501 40.773 42.059 -1.309 0.000 0.899 113 L HN 0.299 nan 8.230 nan 0.000 0.433 114 L N -1.308 119.781 121.223 -0.223 0.000 2.109 114 L HA -0.103 4.234 4.340 -0.005 0.000 0.207 114 L C 2.197 178.971 176.870 -0.161 0.000 1.086 114 L CA 1.572 56.390 54.840 -0.035 0.000 0.760 114 L CB -0.806 41.302 42.059 0.081 0.000 0.910 114 L HN 0.467 nan 8.230 nan 0.000 0.437 115 T N -5.392 108.929 114.554 -0.389 0.000 3.015 115 T HA 0.049 4.395 4.350 -0.005 0.000 0.250 115 T C 1.059 175.632 174.700 -0.213 0.000 1.057 115 T CA -0.075 61.767 62.100 -0.431 0.000 1.066 115 T CB 0.084 68.389 68.868 -0.939 0.000 0.959 115 T HN 0.065 nan 8.240 nan 0.000 0.488 116 S N 1.421 117.037 115.700 -0.140 0.000 2.537 116 S HA 0.053 4.520 4.470 -0.005 0.000 0.286 116 S C 1.369 175.963 174.600 -0.009 0.000 1.299 116 S CA -0.470 57.721 58.200 -0.015 0.000 1.067 116 S CB 0.431 63.721 63.200 0.150 0.000 0.864 116 S HN 0.290 nan 8.310 nan 0.000 0.494 117 E N 4.347 124.536 120.200 -0.019 0.000 2.153 117 E HA -0.112 4.235 4.350 -0.005 0.000 0.194 117 E C 1.639 178.195 176.600 -0.073 0.000 0.988 117 E CA 1.235 57.619 56.400 -0.027 0.000 0.811 117 E CB -0.043 29.644 29.700 -0.022 0.000 0.746 117 E HN 0.694 nan 8.360 nan 0.000 0.466 118 K N -0.734 119.589 120.400 -0.129 0.000 2.155 118 K HA -0.096 4.221 4.320 -0.005 0.000 0.203 118 K C 1.466 177.722 176.600 -0.572 0.000 1.052 118 K CA 0.736 56.827 56.287 -0.326 0.000 0.948 118 K CB 0.028 32.306 32.500 -0.370 0.000 0.728 118 K HN 0.076 nan 8.250 nan 0.000 0.448 119 W N 0.928 122.153 121.300 -0.125 0.000 1.979 119 W HA 0.174 4.830 4.660 -0.007 0.000 0.635 119 W C 0.517 176.960 176.519 -0.127 0.000 1.501 119 W CA -0.481 56.726 57.345 -0.229 0.000 0.971 119 W CB -0.260 28.899 29.460 -0.502 0.000 3.377 119 W HN -0.161 nan 8.180 nan 0.000 0.736 120 F N -0.420 119.649 119.950 0.199 0.000 2.499 120 F HA 0.807 5.330 4.527 -0.006 0.000 0.333 120 F C -0.441 175.352 175.800 -0.012 0.000 1.138 120 F CA -1.633 56.399 58.000 0.054 0.000 0.945 120 F CB 0.992 40.016 39.000 0.041 0.000 1.181 120 F HN 0.106 nan 8.300 nan 0.000 0.435 121 A N 6.937 129.888 122.820 0.219 0.000 2.801 121 A HA 0.581 4.897 4.320 -0.005 0.000 0.344 121 A C -0.382 177.234 177.584 0.054 0.000 1.322 121 A CA -0.628 51.460 52.037 0.084 0.000 0.913 121 A CB -0.181 18.846 19.000 0.046 0.000 1.140 121 A HN 0.869 nan 8.150 nan 0.000 0.487 122 L N 1.426 122.674 121.223 0.043 0.000 2.452 122 L HA 0.256 4.593 4.340 -0.005 0.000 0.267 122 L C -2.062 174.845 176.870 0.061 0.000 1.188 122 L CA -1.769 53.104 54.840 0.055 0.000 0.821 122 L CB 0.163 42.262 42.059 0.067 0.000 1.102 122 L HN 0.328 nan 8.230 nan 0.000 0.470 123 P HA 0.054 nan 4.420 nan 0.000 0.264 123 P C -0.095 177.264 177.300 0.098 0.000 1.193 123 P CA 0.026 63.190 63.100 0.107 0.000 0.763 123 P CB 0.526 32.305 31.700 0.132 0.000 0.810 124 K N 2.714 123.158 120.400 0.073 0.000 2.148 124 K HA -0.148 4.169 4.320 -0.005 0.000 0.204 124 K C 1.751 178.430 176.600 0.131 0.000 1.050 124 K CA 1.141 57.505 56.287 0.128 0.000 0.942 124 K CB 0.019 32.629 32.500 0.183 0.000 0.724 124 K HN 0.596 nan 8.250 nan 0.000 0.446 125 E N 1.190 121.436 120.200 0.076 0.000 2.204 125 E HA -0.200 4.146 4.350 -0.005 0.000 0.195 125 E C 1.738 178.355 176.600 0.029 0.000 0.990 125 E CA 0.943 57.360 56.400 0.028 0.000 0.821 125 E CB -0.109 29.608 29.700 0.027 0.000 0.750 125 E HN 0.151 nan 8.360 nan 0.000 0.477 126 R N 0.649 121.184 120.500 0.058 0.000 2.115 126 R HA 0.174 4.511 4.340 -0.005 0.000 0.226 126 R C 1.170 177.584 176.300 0.190 0.000 1.100 126 R CA 0.203 56.314 56.100 0.017 0.000 0.980 126 R CB -0.356 29.822 30.300 -0.203 0.000 0.875 126 R HN 0.251 nan 8.270 nan 0.000 0.445 127 L N 0.821 122.180 121.223 0.226 0.000 2.426 127 L HA 0.094 4.431 4.340 -0.005 0.000 0.271 127 L C -0.498 176.529 176.870 0.262 0.000 1.169 127 L CA -0.008 55.038 54.840 0.343 0.000 0.836 127 L CB 0.258 42.542 42.059 0.376 0.000 1.112 127 L HN -0.089 nan 8.230 nan 0.000 0.465 128 W N 2.269 123.653 121.300 0.139 0.000 2.864 128 W HA 0.660 5.317 4.660 -0.006 0.000 0.343 128 W C -0.697 175.817 176.519 -0.009 0.000 1.109 128 W CA -0.655 56.706 57.345 0.027 0.000 1.192 128 W CB 1.800 31.271 29.460 0.018 0.000 1.426 128 W HN 0.225 nan 8.180 nan 0.000 0.529 129 V N -0.783 119.129 119.914 -0.005 0.000 2.962 129 V HA 0.952 5.069 4.120 -0.005 0.000 0.313 129 V C -0.470 175.555 176.094 -0.115 0.000 1.099 129 V CA -1.051 61.121 62.300 -0.214 0.000 0.971 129 V CB 1.247 32.436 31.823 -1.057 0.000 1.028 129 V HN 0.596 nan 8.190 nan 0.000 0.430 130 T N 0.499 115.064 114.554 0.017 0.000 2.887 130 T HA 0.879 5.226 4.350 -0.005 0.000 0.288 130 T C -0.400 174.382 174.700 0.137 0.000 1.021 130 T CA -0.342 61.806 62.100 0.080 0.000 1.000 130 T CB 1.478 70.451 68.868 0.176 0.000 1.034 130 T HN 2.021 nan 8.240 nan 0.000 0.467 131 V N 0.086 120.113 119.914 0.187 0.000 2.962 131 V HA 0.670 4.787 4.120 -0.005 0.000 0.313 131 V C -0.827 175.467 176.094 0.334 0.000 1.099 131 V CA -1.536 60.944 62.300 0.300 0.000 0.971 131 V CB 1.419 33.450 31.823 0.348 0.000 1.028 131 V HN 0.915 nan 8.190 nan 0.000 0.430 132 Y N 1.453 121.897 120.300 0.241 0.000 2.511 132 Y HA 0.179 4.726 4.550 -0.005 0.000 0.332 132 Y C 1.735 177.754 175.900 0.199 0.000 1.177 132 Y CA 0.718 58.957 58.100 0.230 0.000 1.422 132 Y CB 1.030 39.656 38.460 0.276 0.000 1.271 132 Y HN 1.043 nan 8.280 nan 0.000 0.550 133 E N 1.652 121.661 120.200 -0.319 0.000 2.086 133 E HA -0.252 4.094 4.350 -0.005 0.000 0.200 133 E C 1.584 178.100 176.600 -0.141 0.000 1.012 133 E CA 2.095 58.359 56.400 -0.226 0.000 0.812 133 E CB 0.083 29.599 29.700 -0.305 0.000 0.743 133 E HN 0.816 nan 8.360 nan 0.000 0.453 134 S N 0.509 116.092 115.700 -0.195 0.000 2.515 134 S HA -0.077 4.390 4.470 -0.005 0.000 0.231 134 S C 0.457 175.140 174.600 0.138 0.000 0.987 134 S CA 0.221 58.434 58.200 0.022 0.000 0.936 134 S CB 0.065 63.339 63.200 0.124 0.000 0.766 134 S HN 0.222 nan 8.310 nan 0.000 0.528 135 D N 2.246 122.775 120.400 0.215 0.000 2.455 135 D HA 0.097 4.734 4.640 -0.005 0.000 0.234 135 D C 0.185 176.589 176.300 0.173 0.000 1.224 135 D CA -0.047 54.094 54.000 0.234 0.000 0.999 135 D CB 0.195 41.198 40.800 0.338 0.000 1.072 135 D HN 0.068 nan 8.370 nan 0.000 0.514 136 D N 2.263 122.726 120.400 0.105 0.000 2.162 136 D HA -0.102 4.535 4.640 -0.005 0.000 0.203 136 D C 1.536 177.892 176.300 0.094 0.000 0.967 136 D CA 0.664 54.710 54.000 0.077 0.000 0.840 136 D CB 0.413 41.227 40.800 0.023 0.000 0.972 136 D HN 0.581 nan 8.370 nan 0.000 0.482 137 E N 1.272 121.495 120.200 0.039 0.000 2.038 137 E HA -0.175 4.172 4.350 -0.005 0.000 0.195 137 E C 2.170 178.750 176.600 -0.034 0.000 1.000 137 E CA 1.201 57.583 56.400 -0.030 0.000 0.803 137 E CB -0.096 29.536 29.700 -0.113 0.000 0.750 137 E HN 0.158 nan 8.360 nan 0.000 0.448 138 A N 0.971 123.787 122.820 -0.007 0.000 1.883 138 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 138 A C 2.082 179.804 177.584 0.229 0.000 1.186 138 A CA 1.663 53.739 52.037 0.064 0.000 0.624 138 A CB -1.010 18.152 19.000 0.269 0.000 0.822 138 A HN 0.415 nan 8.150 nan 0.000 0.444 139 Y N 0.278 120.681 120.300 0.172 0.000 2.081 139 Y HA -0.279 4.268 4.550 -0.005 0.000 0.280 139 Y C 2.489 178.454 175.900 0.107 0.000 1.163 139 Y CA 2.506 60.712 58.100 0.177 0.000 1.135 139 Y CB -0.198 38.322 38.460 0.100 0.000 0.970 139 Y HN 0.523 nan 8.280 nan 0.000 0.498 140 E N 0.091 120.462 120.200 0.286 0.000 2.110 140 E HA -0.220 4.127 4.350 -0.005 0.000 0.193 140 E C 2.103 178.697 176.600 -0.010 0.000 0.988 140 E CA 1.629 58.115 56.400 0.144 0.000 0.804 140 E CB -0.308 29.443 29.700 0.084 0.000 0.745 140 E HN 0.639 nan 8.360 nan 0.000 0.458 141 I N -0.369 120.144 120.570 -0.095 0.000 2.179 141 I HA -0.264 3.903 4.170 -0.005 0.000 0.242 141 I C 1.976 177.907 176.117 -0.310 0.000 1.088 141 I CA 1.292 62.438 61.300 -0.256 0.000 1.357 141 I CB -0.398 37.359 38.000 -0.405 0.000 1.051 141 I HN 0.299 nan 8.210 nan 0.000 0.409 142 W N 1.046 122.215 121.300 -0.219 0.000 2.358 142 W HA -0.181 4.475 4.660 -0.006 0.000 0.303 142 W C 2.673 178.988 176.519 -0.339 0.000 1.208 142 W CA 1.124 58.277 57.345 -0.321 0.000 1.274 142 W CB -0.169 29.094 29.460 -0.327 0.000 1.138 142 W HN 0.156 nan 8.180 nan 0.000 0.515 143 E N 0.456 120.615 120.200 -0.069 0.000 2.046 143 E HA -0.183 4.164 4.350 -0.005 0.000 0.190 143 E C 2.000 178.554 176.600 -0.077 0.000 0.982 143 E CA 1.083 57.417 56.400 -0.111 0.000 0.800 143 E CB 0.092 29.736 29.700 -0.092 0.000 0.756 143 E HN 0.062 nan 8.360 nan 0.000 0.449 144 K N 0.217 120.579 120.400 -0.064 0.000 2.141 144 K HA -0.005 4.312 4.320 -0.005 0.000 0.202 144 K C 2.097 178.642 176.600 -0.093 0.000 1.045 144 K CA 0.728 56.979 56.287 -0.060 0.000 0.971 144 K CB -0.252 32.225 32.500 -0.038 0.000 0.795 144 K HN -0.016 nan 8.250 nan 0.000 0.459 145 E N 0.926 121.045 120.200 -0.134 0.000 2.112 145 E HA -0.045 4.302 4.350 -0.005 0.000 0.190 145 E C 1.917 178.401 176.600 -0.194 0.000 0.979 145 E CA 0.630 56.933 56.400 -0.161 0.000 0.814 145 E CB 0.188 29.767 29.700 -0.202 0.000 0.762 145 E HN -0.048 nan 8.360 nan 0.000 0.460 146 V N -1.428 118.325 119.914 -0.268 0.000 2.426 146 V HA 0.214 4.331 4.120 -0.005 0.000 0.242 146 V C 1.450 177.382 176.094 -0.270 0.000 1.036 146 V CA 1.089 63.163 62.300 -0.376 0.000 1.044 146 V CB 0.011 31.460 31.823 -0.623 0.000 0.688 146 V HN 0.446 nan 8.190 nan 0.000 0.462 147 G N 0.414 109.092 108.800 -0.204 0.000 2.151 147 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.156 147 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.156 147 G C -0.119 174.699 174.900 -0.136 0.000 1.017 147 G CA -0.253 44.772 45.100 -0.125 0.000 0.686 147 G HN 0.367 nan 8.290 nan 0.000 0.503 148 I N 1.346 121.804 120.570 -0.187 0.000 2.519 148 I HA 0.252 4.419 4.170 -0.005 0.000 0.287 148 I C -1.543 174.465 176.117 -0.182 0.000 1.047 148 I CA -2.135 59.043 61.300 -0.203 0.000 1.381 148 I CB 1.124 38.964 38.000 -0.266 0.000 1.417 148 I HN -0.086 nan 8.210 nan 0.000 0.540 149 P HA 0.092 nan 4.420 nan 0.000 0.266 149 P C 0.267 177.452 177.300 -0.192 0.000 1.195 149 P CA -0.132 62.866 63.100 -0.170 0.000 0.768 149 P CB 0.487 32.070 31.700 -0.195 0.000 0.838 150 R N 2.498 122.925 120.500 -0.121 0.000 2.120 150 R HA -0.145 4.192 4.340 -0.005 0.000 0.234 150 R C 1.817 178.073 176.300 -0.074 0.000 1.123 150 R CA 1.313 57.370 56.100 -0.072 0.000 0.975 150 R CB -0.200 30.119 30.300 0.031 0.000 0.866 150 R HN 0.652 nan 8.270 nan 0.000 0.446 151 E N 0.648 120.786 120.200 -0.105 0.000 2.268 151 E HA -0.183 4.164 4.350 -0.005 0.000 0.195 151 E C 1.114 177.603 176.600 -0.185 0.000 0.995 151 E CA 1.021 57.360 56.400 -0.102 0.000 0.836 151 E CB -0.114 29.525 29.700 -0.101 0.000 0.763 151 E HN 0.283 nan 8.360 nan 0.000 0.491 152 R N 0.569 120.871 120.500 -0.330 0.000 2.468 152 R HA 0.364 4.701 4.340 -0.005 0.000 0.280 152 R C 0.215 176.352 176.300 -0.272 0.000 0.963 152 R CA -0.107 55.698 56.100 -0.493 0.000 1.083 152 R CB 0.443 30.189 30.300 -0.924 0.000 1.200 152 R HN 0.133 nan 8.270 nan 0.000 0.541 153 I N 2.051 122.490 120.570 -0.217 0.000 2.377 153 I HA 0.228 4.395 4.170 -0.005 0.000 0.282 153 I C -0.500 175.595 176.117 -0.036 0.000 1.091 153 I CA -0.787 60.374 61.300 -0.232 0.000 1.207 153 I CB 0.790 38.501 38.000 -0.481 0.000 1.429 153 I HN -0.153 nan 8.210 nan 0.000 0.491 154 I N 5.771 126.340 120.570 -0.001 0.000 2.416 154 I HA 0.190 4.357 4.170 -0.005 0.000 0.288 154 I C 0.764 176.928 176.117 0.078 0.000 1.051 154 I CA 0.083 61.407 61.300 0.040 0.000 1.375 154 I CB 0.243 38.235 38.000 -0.013 0.000 1.407 154 I HN 0.383 nan 8.210 nan 0.000 0.516 155 R N 6.891 127.455 120.500 0.107 0.000 2.357 155 R HA 0.556 4.893 4.340 -0.005 0.000 0.296 155 R C -0.850 175.489 176.300 0.066 0.000 1.052 155 R CA -0.627 55.540 56.100 0.111 0.000 0.988 155 R CB 1.141 31.491 30.300 0.083 0.000 1.025 155 R HN 0.445 nan 8.270 nan 0.000 0.469 156 I N 2.284 122.911 120.570 0.095 0.000 2.382 156 I HA 0.263 4.430 4.170 -0.005 0.000 0.286 156 I C 0.883 177.034 176.117 0.056 0.000 1.002 156 I CA -0.380 60.980 61.300 0.100 0.000 1.135 156 I CB 1.262 39.366 38.000 0.173 0.000 1.288 156 I HN 0.714 nan 8.210 nan 0.000 0.448 157 G N 4.693 113.494 108.800 0.001 0.000 2.563 157 G HA2 0.164 4.121 3.960 -0.005 0.000 0.283 157 G HA3 0.164 4.121 3.960 -0.005 0.000 0.283 157 G C -0.012 174.964 174.900 0.126 0.000 1.309 157 G CA -0.500 44.564 45.100 -0.059 0.000 1.022 157 G HN 0.647 nan 8.290 nan 0.000 0.501 158 D N 1.171 121.663 120.400 0.153 0.000 2.662 158 D HA -0.065 4.572 4.640 -0.005 0.000 0.228 158 D C 0.860 177.241 176.300 0.134 0.000 1.090 158 D CA 0.068 54.208 54.000 0.234 0.000 1.118 158 D CB 0.180 41.093 40.800 0.188 0.000 1.129 158 D HN 0.468 nan 8.370 nan 0.000 0.472 159 N N 0.518 119.301 118.700 0.138 0.000 2.467 159 N HA -0.125 4.611 4.740 -0.005 0.000 0.184 159 N C 0.843 176.396 175.510 0.073 0.000 1.106 159 N CA 0.211 53.312 53.050 0.086 0.000 0.892 159 N CB 0.123 38.659 38.487 0.083 0.000 0.969 159 N HN 0.151 nan 8.380 nan 0.000 0.454 160 K N -0.226 120.225 120.400 0.086 0.000 2.487 160 K HA 0.142 4.459 4.320 -0.005 0.000 0.192 160 K C 0.440 177.063 176.600 0.038 0.000 1.027 160 K CA 0.434 56.759 56.287 0.063 0.000 1.054 160 K CB -0.103 32.440 32.500 0.073 0.000 0.824 160 K HN 0.346 nan 8.250 nan 0.000 0.510 161 G N 1.088 109.909 108.800 0.034 0.000 2.198 161 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.257 161 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.257 161 G C -0.131 174.766 174.900 -0.005 0.000 1.042 161 G CA 0.222 45.329 45.100 0.012 0.000 0.791 161 G HN 0.471 nan 8.290 nan 0.000 0.502 162 A N -0.361 122.454 122.820 -0.008 0.000 2.498 162 A HA 0.980 5.297 4.320 -0.005 0.000 0.298 162 A C -2.415 175.123 177.584 -0.077 0.000 1.075 162 A CA -1.260 50.747 52.037 -0.049 0.000 0.714 162 A CB 2.220 21.188 19.000 -0.053 0.000 1.299 162 A HN 0.182 nan 8.150 nan 0.000 0.407 163 P HA 0.095 nan 4.420 nan 0.000 0.269 163 P C -0.827 176.169 177.300 -0.506 0.000 1.217 163 P CA 0.259 63.151 63.100 -0.347 0.000 0.783 163 P CB -0.056 31.394 31.700 -0.416 0.000 0.898 164 Y N -1.009 119.192 120.300 -0.165 0.000 2.781 164 Y HA 0.258 4.805 4.550 -0.005 0.000 0.365 164 Y C 1.035 176.919 175.900 -0.026 0.000 1.291 164 Y CA -1.040 57.004 58.100 -0.094 0.000 1.772 164 Y CB -1.329 36.959 38.460 -0.285 0.000 1.361 164 Y HN 0.270 nan 8.280 nan 0.000 0.484 165 A N 3.388 126.281 122.820 0.122 0.000 2.527 165 A HA 0.489 4.806 4.320 -0.005 0.000 0.313 165 A C 0.108 177.806 177.584 0.190 0.000 1.410 165 A CA -0.273 51.840 52.037 0.128 0.000 1.060 165 A CB 0.088 19.125 19.000 0.062 0.000 1.137 165 A HN 0.621 nan 8.150 nan 0.000 0.542 166 S N 0.975 116.829 115.700 0.255 0.000 2.549 166 S HA 0.431 4.898 4.470 -0.005 0.000 0.280 166 S C -0.061 174.711 174.600 0.287 0.000 1.109 166 S CA -0.575 57.815 58.200 0.317 0.000 0.905 166 S CB 1.306 64.799 63.200 0.487 0.000 1.081 166 S HN 0.563 nan 8.310 nan 0.000 0.477 167 D N 2.265 122.829 120.400 0.273 0.000 2.277 167 D HA 0.068 4.705 4.640 -0.005 0.000 0.208 167 D C 0.484 176.965 176.300 0.302 0.000 0.962 167 D CA 0.989 55.151 54.000 0.271 0.000 0.865 167 D CB -0.057 40.890 40.800 0.246 0.000 0.939 167 D HN 0.504 nan 8.370 nan 0.000 0.510 168 N N -0.726 118.184 118.700 0.350 0.000 2.273 168 N HA 0.154 4.891 4.740 -0.005 0.000 0.231 168 N C -1.010 174.615 175.510 0.192 0.000 1.134 168 N CA -0.169 53.084 53.050 0.338 0.000 0.856 168 N CB 0.345 39.105 38.487 0.456 0.000 1.068 168 N HN -0.027 nan 8.380 nan 0.000 0.510 169 F N 0.381 120.329 119.950 -0.004 0.000 2.659 169 F HA 0.326 4.850 4.527 -0.005 0.000 0.342 169 F C -1.329 174.507 175.800 0.060 0.000 1.168 169 F CA -1.203 56.700 58.000 -0.162 0.000 1.003 169 F CB 0.725 39.456 39.000 -0.447 0.000 1.267 169 F HN -0.009 nan 8.300 nan 0.000 0.463 170 W N 7.420 128.576 121.300 -0.240 0.000 2.390 170 W HA 0.519 5.176 4.660 -0.005 0.000 0.312 170 W C -1.036 175.452 176.519 -0.052 0.000 1.123 170 W CA -0.200 57.108 57.345 -0.061 0.000 1.202 170 W CB 1.067 30.486 29.460 -0.068 0.000 1.251 170 W HN 0.458 nan 8.180 nan 0.000 0.511 171 Q N 6.097 125.531 119.800 -0.609 0.000 2.342 171 Q HA 0.224 4.561 4.340 -0.005 0.000 0.267 171 Q C 1.087 176.397 176.000 -1.151 0.000 1.038 171 Q CA -0.797 54.685 55.803 -0.534 0.000 0.832 171 Q CB 2.623 31.254 28.738 -0.177 0.000 1.323 171 Q HN 0.760 nan 8.270 nan 0.000 0.448 172 M N 0.921 120.141 119.600 -0.633 0.000 2.067 172 M HA -0.072 4.405 4.480 -0.005 0.000 0.260 172 M C 0.481 176.711 176.300 -0.116 0.000 1.069 172 M CA 2.519 57.589 55.300 -0.383 0.000 1.117 172 M CB 0.119 32.746 32.600 0.046 0.000 1.334 172 M HN 0.847 nan 8.290 nan 0.000 0.407 173 G N -1.112 107.633 108.800 -0.092 0.000 2.704 173 G HA2 0.055 4.012 3.960 -0.005 0.000 0.118 173 G HA3 0.055 4.012 3.960 -0.005 0.000 0.118 173 G C -0.712 174.157 174.900 -0.051 0.000 1.197 173 G CA 0.323 45.396 45.100 -0.045 0.000 1.152 173 G HN 0.386 nan 8.290 nan 0.000 0.571 174 D N 0.234 120.622 120.400 -0.019 0.000 2.178 174 D HA 0.147 4.783 4.640 -0.005 0.000 0.202 174 D C 1.414 177.721 176.300 0.011 0.000 0.974 174 D CA 1.824 55.818 54.000 -0.010 0.000 0.841 174 D CB -0.112 40.685 40.800 -0.005 0.000 0.953 174 D HN 0.634 nan 8.370 nan 0.000 0.478 175 T N -4.022 110.547 114.554 0.025 0.000 2.865 175 T HA 0.678 5.025 4.350 -0.005 0.000 0.294 175 T C 0.243 174.979 174.700 0.060 0.000 1.119 175 T CA -0.514 61.613 62.100 0.045 0.000 1.007 175 T CB 2.152 71.049 68.868 0.048 0.000 1.225 175 T HN 0.568 nan 8.240 nan 0.000 0.515 176 G N 0.642 109.492 108.800 0.083 0.000 2.384 176 G HA2 0.253 4.210 3.960 -0.005 0.000 0.668 176 G HA3 0.253 4.210 3.960 -0.005 0.000 0.668 176 G C -3.328 171.646 174.900 0.124 0.000 1.280 176 G CA -0.607 44.558 45.100 0.109 0.000 0.992 176 G HN 0.804 nan 8.290 nan 0.000 0.512 177 P HA 0.486 nan 4.420 nan 0.000 0.269 177 P C 0.423 177.790 177.300 0.111 0.000 1.209 177 P CA 0.692 63.863 63.100 0.118 0.000 0.776 177 P CB 0.752 32.487 31.700 0.060 0.000 0.876 178 C N -0.099 119.267 119.300 0.109 0.000 3.295 178 C HA 1.005 5.462 4.460 -0.005 0.000 0.341 178 C C -0.110 174.847 174.990 -0.056 0.000 1.418 178 C CA -0.092 58.963 59.018 0.062 0.000 1.240 178 C CB 1.290 29.099 27.740 0.114 0.000 1.562 178 C HN 0.863 nan 8.230 nan 0.000 0.457 179 G N -0.185 108.316 108.800 -0.499 0.000 2.321 179 G HA2 0.602 4.559 3.960 -0.005 0.000 0.298 179 G HA3 0.602 4.559 3.960 -0.005 0.000 0.298 179 G C -3.634 170.621 174.900 -1.074 0.000 1.385 179 G CA -0.416 44.283 45.100 -0.667 0.000 0.856 179 G HN 0.736 nan 8.290 nan 0.000 0.584 180 P HA 0.454 nan 4.420 nan 0.000 0.272 180 P C 0.204 177.449 177.300 -0.091 0.000 1.223 180 P CA 0.021 62.961 63.100 -0.267 0.000 0.784 180 P CB 0.964 32.756 31.700 0.153 0.000 0.923 181 C N -1.007 118.268 119.300 -0.042 0.000 3.090 181 C HA 0.836 5.293 4.460 -0.005 0.000 0.305 181 C C -0.282 174.714 174.990 0.010 0.000 1.292 181 C CA -0.617 58.292 59.018 -0.181 0.000 1.482 181 C CB 1.275 28.910 27.740 -0.175 0.000 1.897 181 C HN 0.625 nan 8.230 nan 0.000 0.469 182 T N 0.691 115.198 114.554 -0.080 0.000 2.856 182 T HA 0.680 5.026 4.350 -0.005 0.000 0.283 182 T C -0.988 173.771 174.700 0.098 0.000 1.008 182 T CA 0.023 62.212 62.100 0.149 0.000 0.997 182 T CB 1.214 70.325 68.868 0.405 0.000 0.992 182 T HN 0.880 nan 8.240 nan 0.000 0.454 183 E N 2.918 123.215 120.200 0.162 0.000 2.238 183 E HA 0.536 4.883 4.350 -0.005 0.000 0.267 183 E C -0.755 175.933 176.600 0.146 0.000 0.887 183 E CA -0.725 55.748 56.400 0.121 0.000 0.769 183 E CB 2.239 32.024 29.700 0.141 0.000 1.187 183 E HN 0.572 nan 8.360 nan 0.000 0.416 184 I N 3.109 123.717 120.570 0.063 0.000 2.339 184 I HA 0.340 4.507 4.170 -0.005 0.000 0.290 184 I C -0.866 175.294 176.117 0.071 0.000 0.994 184 I CA -0.539 60.852 61.300 0.153 0.000 1.191 184 I CB 0.506 38.651 38.000 0.242 0.000 1.343 184 I HN 0.318 nan 8.210 nan 0.000 0.458 185 F N 5.480 125.552 119.950 0.204 0.000 2.492 185 F HA 0.427 4.952 4.527 -0.005 0.000 0.327 185 F C -0.326 175.664 175.800 0.317 0.000 1.079 185 F CA -0.730 57.409 58.000 0.232 0.000 0.967 185 F CB 1.378 40.487 39.000 0.181 0.000 1.169 185 F HN 0.288 nan 8.300 nan 0.000 0.472 186 Y N 2.051 122.517 120.300 0.276 0.000 2.364 186 Y HA 0.342 4.889 4.550 -0.004 0.000 0.340 186 Y C -0.618 175.300 175.900 0.030 0.000 0.975 186 Y CA -1.090 57.091 58.100 0.135 0.000 1.089 186 Y CB 1.042 39.478 38.460 -0.039 0.000 1.192 186 Y HN 0.525 nan 8.280 nan 0.000 0.454 187 D N 4.296 124.327 120.400 -0.616 0.000 2.339 187 D HA 0.077 4.714 4.640 -0.005 0.000 0.241 187 D C 0.528 176.319 176.300 -0.848 0.000 1.183 187 D CA 0.373 53.922 54.000 -0.751 0.000 0.859 187 D CB 0.443 40.919 40.800 -0.540 0.000 1.067 187 D HN 0.785 nan 8.370 nan 0.000 0.484 188 H N 2.880 121.689 119.070 -0.436 0.000 2.547 188 H HA 0.212 4.764 4.556 -0.006 0.000 0.266 188 H C 1.204 176.364 175.328 -0.280 0.000 0.988 188 H CA 0.812 56.759 56.048 -0.169 0.000 1.147 188 H CB 0.501 30.239 29.762 -0.041 0.000 1.365 188 H HN 0.689 nan 8.280 nan 0.000 0.589 189 G N 1.384 109.983 108.800 -0.335 0.000 2.661 189 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.685 189 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.685 189 G C 0.371 175.067 174.900 -0.340 0.000 1.298 189 G CA -0.079 44.860 45.100 -0.269 0.000 0.855 189 G HN 0.301 nan 8.290 nan 0.000 0.560 190 D N -0.455 119.873 120.400 -0.121 0.000 2.263 190 D HA -0.133 4.504 4.640 -0.005 0.000 0.208 190 D C 1.827 178.111 176.300 -0.026 0.000 0.971 190 D CA 2.238 56.204 54.000 -0.057 0.000 0.867 190 D CB -0.651 40.168 40.800 0.032 0.000 0.929 190 D HN 0.843 nan 8.370 nan 0.000 0.492 191 H N 0.495 119.574 119.070 0.015 0.000 2.423 191 H HA 0.001 4.554 4.556 -0.006 0.000 0.297 191 H C 0.884 176.246 175.328 0.057 0.000 1.075 191 H CA 0.184 56.255 56.048 0.037 0.000 1.342 191 H CB -0.403 29.382 29.762 0.037 0.000 1.395 191 H HN 0.107 nan 8.280 nan 0.000 0.530 192 I N 0.970 121.398 120.570 -0.237 0.000 2.575 192 I HA -0.039 4.128 4.170 -0.005 0.000 0.285 192 I C 0.372 176.515 176.117 0.044 0.000 1.085 192 I CA -0.889 60.375 61.300 -0.060 0.000 1.403 192 I CB 0.193 38.111 38.000 -0.137 0.000 1.409 192 I HN 0.239 nan 8.210 nan 0.000 0.557 193 W N 5.800 127.082 121.300 -0.032 0.000 2.266 193 W HA 0.516 5.173 4.660 -0.006 0.000 0.317 193 W C 0.360 176.880 176.519 0.002 0.000 1.310 193 W CA 0.808 58.148 57.345 -0.007 0.000 1.207 193 W CB 0.755 30.220 29.460 0.007 0.000 1.199 193 W HN 0.773 nan 8.180 nan 0.000 0.544 194 G N 3.177 111.507 108.800 -0.783 0.000 2.312 194 G HA2 0.414 4.371 3.960 -0.005 0.000 0.347 194 G HA3 0.414 4.371 3.960 -0.005 0.000 0.347 194 G C -0.918 173.756 174.900 -0.376 0.000 1.564 194 G CA -0.495 44.157 45.100 -0.747 0.000 0.981 194 G HN 1.036 nan 8.290 nan 0.000 0.678 195 G N 0.335 108.904 108.800 -0.385 0.000 2.735 195 G HA2 0.921 4.878 3.960 -0.005 0.000 0.301 195 G HA3 0.921 4.878 3.960 -0.005 0.000 0.301 195 G C -2.560 171.912 174.900 -0.713 0.000 1.279 195 G CA -1.372 43.498 45.100 -0.384 0.000 1.019 195 G HN 0.618 nan 8.290 nan 0.000 0.497 196 P HA 0.210 nan 4.420 nan 0.000 0.271 196 P C -2.681 174.130 177.300 -0.815 0.000 1.244 196 P CA -1.017 61.169 63.100 -1.523 0.000 0.793 196 P CB -0.125 30.673 31.700 -1.503 0.000 0.984 197 P HA 0.076 nan 4.420 nan 0.000 0.268 197 P C 0.921 178.021 177.300 -0.332 0.000 1.205 197 P CA 1.184 63.955 63.100 -0.550 0.000 0.771 197 P CB -0.196 31.047 31.700 -0.763 0.000 0.858 198 G N 0.951 109.632 108.800 -0.198 0.000 2.148 198 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.254 198 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.254 198 G C 0.183 175.003 174.900 -0.135 0.000 0.981 198 G CA 0.330 45.357 45.100 -0.122 0.000 0.670 198 G HN 0.865 nan 8.290 nan 0.000 0.528 199 S N -0.929 114.659 115.700 -0.187 0.000 2.568 199 S HA 0.806 5.273 4.470 -0.005 0.000 0.302 199 S C -1.020 173.490 174.600 -0.149 0.000 1.082 199 S CA -0.796 57.293 58.200 -0.185 0.000 1.009 199 S CB 2.920 65.952 63.200 -0.280 0.000 1.069 199 S HN -0.119 nan 8.310 nan 0.000 0.500 200 P HA -0.129 nan 4.420 nan 0.000 0.216 200 P C 0.124 177.385 177.300 -0.065 0.000 1.154 200 P CA 1.481 64.545 63.100 -0.059 0.000 0.865 200 P CB -0.103 31.575 31.700 -0.037 0.000 0.789 201 E N -0.650 119.439 120.200 -0.184 0.000 2.511 201 E HA 0.043 4.390 4.350 -0.005 0.000 0.214 201 E C 1.078 177.472 176.600 -0.342 0.000 1.062 201 E CA -0.149 56.048 56.400 -0.337 0.000 1.213 201 E CB -0.410 28.829 29.700 -0.768 0.000 1.214 201 E HN 0.483 nan 8.360 nan 0.000 0.441 202 E N 0.658 120.749 120.200 -0.182 0.000 2.204 202 E HA -0.225 4.122 4.350 -0.005 0.000 0.194 202 E C 0.542 177.123 176.600 -0.032 0.000 0.989 202 E CA 1.104 57.410 56.400 -0.156 0.000 0.824 202 E CB -0.045 29.576 29.700 -0.132 0.000 0.756 202 E HN 0.137 nan 8.360 nan 0.000 0.477 203 D N 1.484 121.911 120.400 0.044 0.000 2.219 203 D HA 0.020 4.656 4.640 -0.005 0.000 0.205 203 D C 0.986 177.410 176.300 0.206 0.000 0.970 203 D CA 1.190 55.282 54.000 0.153 0.000 0.851 203 D CB -0.300 40.619 40.800 0.197 0.000 0.943 203 D HN 0.324 nan 8.370 nan 0.000 0.488 204 G N 0.138 109.045 108.800 0.179 0.000 2.630 204 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.236 204 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.236 204 G C 0.269 175.265 174.900 0.159 0.000 1.248 204 G CA -0.333 44.934 45.100 0.279 0.000 0.844 204 G HN -0.019 nan 8.290 nan 0.000 0.588 205 D N -0.541 119.963 120.400 0.174 0.000 2.319 205 D HA 0.019 4.655 4.640 -0.005 0.000 0.230 205 D C 2.046 178.360 176.300 0.023 0.000 1.094 205 D CA -0.028 54.025 54.000 0.089 0.000 0.856 205 D CB 0.266 41.103 40.800 0.061 0.000 0.915 205 D HN 0.512 nan 8.370 nan 0.000 0.517 206 R N -0.285 120.211 120.500 -0.006 0.000 2.052 206 R HA -0.062 4.275 4.340 -0.005 0.000 0.226 206 R C 0.082 176.277 176.300 -0.175 0.000 1.145 206 R CA 0.720 56.731 56.100 -0.148 0.000 0.952 206 R CB 0.055 30.183 30.300 -0.287 0.000 0.847 206 R HN 0.058 nan 8.270 nan 0.000 0.431 207 Y N 2.045 122.320 120.300 -0.042 0.000 2.650 207 Y HA 0.268 4.815 4.550 -0.005 0.000 0.343 207 Y C -0.197 175.841 175.900 0.229 0.000 1.078 207 Y CA -0.707 57.395 58.100 0.004 0.000 1.356 207 Y CB 0.640 38.957 38.460 -0.238 0.000 1.204 207 Y HN 0.013 nan 8.280 nan 0.000 0.508 208 I N 2.848 123.638 120.570 0.367 0.000 2.365 208 I HA 0.073 4.240 4.170 -0.005 0.000 0.291 208 I C 0.541 176.718 176.117 0.099 0.000 1.004 208 I CA -0.716 60.736 61.300 0.253 0.000 1.311 208 I CB 1.274 39.407 38.000 0.222 0.000 1.401 208 I HN 0.591 nan 8.210 nan 0.000 0.491 209 E N 6.034 126.123 120.200 -0.184 0.000 2.220 209 E HA 0.063 4.410 4.350 -0.005 0.000 0.272 209 E C 0.256 176.668 176.600 -0.313 0.000 1.099 209 E CA -0.275 55.708 56.400 -0.695 0.000 0.907 209 E CB 0.743 30.055 29.700 -0.646 0.000 1.022 209 E HN 0.414 nan 8.360 nan 0.000 0.428 210 I N 4.551 124.994 120.570 -0.212 0.000 2.810 210 I HA 0.042 4.209 4.170 -0.005 0.000 0.262 210 I C 0.401 176.514 176.117 -0.006 0.000 1.131 210 I CA 0.560 61.819 61.300 -0.069 0.000 1.453 210 I CB -0.245 37.777 38.000 0.036 0.000 1.161 210 I HN 0.609 nan 8.210 nan 0.000 0.444 211 W N 2.872 124.084 121.300 -0.145 0.000 2.968 211 W HA 0.351 5.008 4.660 -0.004 0.000 0.337 211 W C -0.745 175.708 176.519 -0.110 0.000 1.060 211 W CA -1.416 55.878 57.345 -0.085 0.000 1.240 211 W CB 0.939 30.413 29.460 0.023 0.000 1.370 211 W HN -0.044 nan 8.180 nan 0.000 0.459 212 N N 5.201 124.067 118.700 0.277 0.000 2.421 212 N HA 0.523 5.260 4.740 -0.005 0.000 0.285 212 N C -1.083 174.427 175.510 -0.001 0.000 1.027 212 N CA -0.280 52.799 53.050 0.048 0.000 0.918 212 N CB 1.031 39.463 38.487 -0.092 0.000 1.152 212 N HN 0.352 nan 8.380 nan 0.000 0.485 213 I N 3.921 124.384 120.570 -0.178 0.000 2.437 213 I HA 0.207 4.374 4.170 -0.005 0.000 0.279 213 I C -0.562 175.182 176.117 -0.621 0.000 1.028 213 I CA -0.815 60.272 61.300 -0.354 0.000 1.142 213 I CB 1.653 39.416 38.000 -0.395 0.000 1.266 213 I HN 0.198 nan 8.210 nan 0.000 0.461 214 V N 6.416 126.026 119.914 -0.506 0.000 2.383 214 V HA 0.260 4.377 4.120 -0.005 0.000 0.275 214 V C -0.203 175.637 176.094 -0.422 0.000 1.036 214 V CA -0.418 61.595 62.300 -0.478 0.000 0.889 214 V CB 0.668 32.300 31.823 -0.318 0.000 0.985 214 V HN 0.344 nan 8.190 nan 0.000 0.459 215 F N 5.147 125.036 119.950 -0.102 0.000 2.462 215 F HA 0.385 4.909 4.527 -0.005 0.000 0.354 215 F C 0.721 176.559 175.800 0.064 0.000 1.192 215 F CA -0.966 57.006 58.000 -0.047 0.000 1.173 215 F CB 0.126 38.973 39.000 -0.254 0.000 1.402 215 F HN 0.289 nan 8.300 nan 0.000 0.595 216 M N 3.995 123.720 119.600 0.210 0.000 2.513 216 M HA 0.008 4.485 4.480 -0.005 0.000 0.341 216 M C 0.933 177.266 176.300 0.056 0.000 1.689 216 M CA 0.721 56.053 55.300 0.053 0.000 1.202 216 M CB 0.485 33.030 32.600 -0.092 0.000 1.996 216 M HN 0.641 nan 8.290 nan 0.000 0.458 217 Q N 1.992 121.749 119.800 -0.072 0.000 2.511 217 Q HA 0.275 4.612 4.340 -0.005 0.000 0.236 217 Q C -0.225 175.478 176.000 -0.495 0.000 0.893 217 Q CA 0.887 56.466 55.803 -0.373 0.000 0.947 217 Q CB 0.711 29.051 28.738 -0.664 0.000 1.110 217 Q HN 0.525 nan 8.270 nan 0.000 0.591 218 F N 0.750 120.754 119.950 0.090 0.000 2.594 218 F HA 0.435 4.959 4.527 -0.005 0.000 0.335 218 F C 0.190 176.049 175.800 0.098 0.000 1.058 218 F CA -1.281 56.783 58.000 0.107 0.000 0.981 218 F CB 0.967 40.060 39.000 0.155 0.000 1.289 218 F HN -0.166 nan 8.300 nan 0.000 0.490 219 N N 0.537 119.430 118.700 0.321 0.000 2.296 219 N HA 0.376 5.112 4.740 -0.005 0.000 0.294 219 N C -1.518 174.104 175.510 0.187 0.000 1.033 219 N CA -0.816 52.362 53.050 0.213 0.000 0.839 219 N CB 1.503 40.088 38.487 0.165 0.000 1.395 219 N HN 0.542 nan 8.380 nan 0.000 0.479 220 R N 2.452 123.042 120.500 0.150 0.000 2.204 220 R HA 0.290 4.626 4.340 -0.005 0.000 0.341 220 R C 0.725 177.077 176.300 0.086 0.000 1.035 220 R CA 0.004 56.171 56.100 0.112 0.000 0.887 220 R CB 0.324 30.685 30.300 0.102 0.000 1.114 220 R HN 0.679 nan 8.270 nan 0.000 0.473 221 Q N 2.791 122.637 119.800 0.076 0.000 2.079 221 Q HA -0.011 4.326 4.340 -0.005 0.000 0.200 221 Q C 0.344 176.373 176.000 0.048 0.000 0.974 221 Q CA 1.734 57.575 55.803 0.063 0.000 0.840 221 Q CB 0.214 28.987 28.738 0.059 0.000 0.898 221 Q HN 0.814 nan 8.270 nan 0.000 0.430 222 A N 0.204 123.048 122.820 0.039 0.000 3.550 222 A HA -0.067 4.250 4.320 -0.005 0.000 0.098 222 A C -1.069 176.528 177.584 0.022 0.000 1.302 222 A CA -0.061 51.993 52.037 0.029 0.000 1.218 222 A CB -0.863 18.153 19.000 0.027 0.000 0.888 222 A HN 0.373 nan 8.150 nan 0.000 0.419 223 D N 1.392 121.804 120.400 0.020 0.000 2.378 223 D HA 0.352 4.988 4.640 -0.005 0.000 0.238 223 D C 1.315 177.625 176.300 0.016 0.000 1.180 223 D CA 0.430 54.438 54.000 0.014 0.000 0.895 223 D CB 0.377 41.185 40.800 0.013 0.000 1.192 223 D HN 0.822 nan 8.370 nan 0.000 0.438 224 G N 0.545 109.348 108.800 0.005 0.000 2.479 224 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.220 224 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.220 224 G C 0.860 175.763 174.900 0.006 0.000 1.115 224 G CA 1.149 46.249 45.100 0.000 0.000 0.757 224 G HN 0.803 nan 8.290 nan 0.000 0.560 225 T N -1.759 112.800 114.554 0.009 0.000 2.939 225 T HA 0.322 4.669 4.350 -0.005 0.000 0.319 225 T C 0.087 174.806 174.700 0.033 0.000 1.082 225 T CA -0.096 62.012 62.100 0.014 0.000 1.133 225 T CB 1.250 70.130 68.868 0.020 0.000 1.019 225 T HN 0.028 nan 8.240 nan 0.000 0.548 226 M N 3.022 122.635 119.600 0.022 0.000 2.027 226 M HA 0.240 4.717 4.480 -0.005 0.000 0.329 226 M C 0.152 176.524 176.300 0.119 0.000 0.971 226 M CA -0.585 54.740 55.300 0.042 0.000 0.933 226 M CB 0.791 33.331 32.600 -0.101 0.000 1.392 226 M HN 0.897 nan 8.290 nan 0.000 0.394 227 E N 4.544 124.845 120.200 0.168 0.000 2.373 227 E HA 0.465 4.812 4.350 -0.005 0.000 0.263 227 E C -2.703 174.083 176.600 0.311 0.000 1.073 227 E CA -1.874 54.645 56.400 0.197 0.000 0.894 227 E CB 0.346 30.126 29.700 0.133 0.000 1.008 227 E HN 0.220 nan 8.360 nan 0.000 0.420 228 P HA 0.082 nan 4.420 nan 0.000 0.275 228 P C -0.650 176.706 177.300 0.093 0.000 1.228 228 P CA -0.255 62.958 63.100 0.188 0.000 0.786 228 P CB 0.535 32.304 31.700 0.114 0.000 0.927 229 L N 4.579 125.816 121.223 0.022 0.000 2.417 229 L HA 0.157 4.494 4.340 -0.005 0.000 0.268 229 L C -0.956 175.915 176.870 0.002 0.000 1.158 229 L CA -1.475 53.384 54.840 0.033 0.000 0.819 229 L CB 0.256 42.334 42.059 0.032 0.000 1.112 229 L HN 0.348 nan 8.230 nan 0.000 0.458 230 P HA -0.127 nan 4.420 nan 0.000 0.216 230 P C -0.625 176.658 177.300 -0.028 0.000 1.153 230 P CA 1.528 64.629 63.100 0.002 0.000 0.858 230 P CB 0.224 31.932 31.700 0.013 0.000 0.789 231 K N -1.201 119.181 120.400 -0.030 0.000 2.578 231 K HA 0.359 4.676 4.320 -0.005 0.000 0.250 231 K C -2.824 173.705 176.600 -0.118 0.000 0.955 231 K CA -2.320 53.921 56.287 -0.076 0.000 0.825 231 K CB 1.876 34.350 32.500 -0.042 0.000 1.151 231 K HN -0.190 nan 8.250 nan 0.000 0.432 232 P HA -0.032 nan 4.420 nan 0.000 0.263 232 P C -0.906 176.187 177.300 -0.345 0.000 1.175 232 P CA 0.393 63.192 63.100 -0.500 0.000 0.761 232 P CB 0.673 31.701 31.700 -1.120 0.000 0.794 233 S N 0.718 116.405 115.700 -0.022 0.000 2.685 233 S HA 0.624 5.091 4.470 -0.005 0.000 0.282 233 S C -0.837 173.989 174.600 0.377 0.000 1.159 233 S CA -0.720 57.605 58.200 0.208 0.000 0.833 233 S CB 1.482 64.936 63.200 0.423 0.000 1.151 233 S HN 0.115 nan 8.310 nan 0.000 0.485 234 V N 1.933 122.002 119.914 0.258 0.000 2.604 234 V HA 0.631 4.748 4.120 -0.005 0.000 0.305 234 V C -1.289 174.893 176.094 0.146 0.000 1.043 234 V CA -0.554 61.856 62.300 0.183 0.000 0.888 234 V CB 1.783 33.669 31.823 0.105 0.000 0.995 234 V HN 0.956 nan 8.190 nan 0.000 0.429 235 D N 2.905 123.319 120.400 0.022 0.000 2.620 235 D HA 0.555 5.192 4.640 -0.005 0.000 0.252 235 D C -0.469 175.762 176.300 -0.114 0.000 1.207 235 D CA -0.172 53.870 54.000 0.070 0.000 0.884 235 D CB 2.159 42.953 40.800 -0.011 0.000 1.262 235 D HN 0.679 nan 8.370 nan 0.000 0.552 236 T N 0.667 115.120 114.554 -0.168 0.000 2.908 236 T HA 0.864 5.211 4.350 -0.005 0.000 0.290 236 T C -1.050 173.615 174.700 -0.057 0.000 1.034 236 T CA -0.742 61.333 62.100 -0.043 0.000 1.010 236 T CB 1.599 70.586 68.868 0.199 0.000 1.068 236 T HN 0.631 nan 8.240 nan 0.000 0.481 237 A N 3.744 126.585 122.820 0.035 0.000 2.429 237 A HA 0.685 5.002 4.320 -0.005 0.000 0.289 237 A C -0.625 176.809 177.584 -0.249 0.000 1.043 237 A CA -0.854 51.103 52.037 -0.133 0.000 0.722 237 A CB 1.438 20.367 19.000 -0.118 0.000 1.243 237 A HN 1.128 nan 8.150 nan 0.000 0.415 238 M N 3.186 122.381 119.600 -0.674 0.000 2.268 238 M HA 0.619 5.096 4.480 -0.005 0.000 0.344 238 M C 0.410 176.423 176.300 -0.478 0.000 1.106 238 M CA -0.207 54.628 55.300 -0.776 0.000 1.010 238 M CB 1.335 33.071 32.600 -1.440 0.000 1.649 238 M HN 0.814 nan 8.290 nan 0.000 0.443 239 G N 4.349 112.975 108.800 -0.290 0.000 2.367 239 G HA2 0.244 4.201 3.960 -0.005 0.000 0.280 239 G HA3 0.244 4.201 3.960 -0.005 0.000 0.280 239 G C 0.395 175.171 174.900 -0.207 0.000 1.175 239 G CA -0.547 44.448 45.100 -0.175 0.000 1.001 239 G HN 0.903 nan 8.290 nan 0.000 0.437 240 L N 2.857 123.964 121.223 -0.194 0.000 2.013 240 L HA -0.116 4.221 4.340 -0.005 0.000 0.212 240 L C 2.512 179.303 176.870 -0.133 0.000 1.073 240 L CA 2.200 56.916 54.840 -0.207 0.000 0.753 240 L CB -0.352 41.597 42.059 -0.184 0.000 0.890 240 L HN 0.568 nan 8.230 nan 0.000 0.432 241 E N -0.409 119.768 120.200 -0.037 0.000 2.077 241 E HA -0.177 4.169 4.350 -0.005 0.000 0.193 241 E C 2.296 178.866 176.600 -0.050 0.000 0.989 241 E CA 1.490 57.904 56.400 0.023 0.000 0.800 241 E CB -0.220 29.605 29.700 0.209 0.000 0.746 241 E HN 0.475 nan 8.360 nan 0.000 0.452 242 R N -0.159 120.281 120.500 -0.099 0.000 2.073 242 R HA -0.026 4.311 4.340 -0.005 0.000 0.229 242 R C 2.279 178.502 176.300 -0.129 0.000 1.120 242 R CA 0.996 57.027 56.100 -0.116 0.000 0.967 242 R CB -0.355 29.859 30.300 -0.143 0.000 0.862 242 R HN 0.154 nan 8.270 nan 0.000 0.436 243 I N 1.003 121.459 120.570 -0.191 0.000 2.439 243 I HA -0.098 4.069 4.170 -0.005 0.000 0.251 243 I C 2.041 177.975 176.117 -0.305 0.000 1.139 243 I CA 0.915 62.055 61.300 -0.267 0.000 1.438 243 I CB -0.218 37.592 38.000 -0.317 0.000 1.085 243 I HN 0.091 nan 8.210 nan 0.000 0.427 244 A N 0.415 123.095 122.820 -0.235 0.000 1.969 244 A HA -0.031 4.286 4.320 -0.005 0.000 0.218 244 A C 2.489 179.981 177.584 -0.153 0.000 1.169 244 A CA 1.542 53.458 52.037 -0.201 0.000 0.635 244 A CB -1.133 17.791 19.000 -0.127 0.000 0.810 244 A HN 0.501 nan 8.150 nan 0.000 0.445 245 A N -0.444 122.314 122.820 -0.105 0.000 1.902 245 A HA 0.020 4.336 4.320 -0.005 0.000 0.217 245 A C 2.220 179.780 177.584 -0.039 0.000 1.181 245 A CA 1.747 53.761 52.037 -0.038 0.000 0.623 245 A CB -0.871 18.123 19.000 -0.010 0.000 0.818 245 A HN 0.361 nan 8.150 nan 0.000 0.443 246 V N 0.122 119.938 119.914 -0.164 0.000 2.261 246 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 246 V C 2.553 178.374 176.094 -0.454 0.000 1.047 246 V CA 2.019 64.066 62.300 -0.422 0.000 1.015 246 V CB -0.833 30.519 31.823 -0.785 0.000 0.642 246 V HN 0.565 nan 8.190 nan 0.000 0.446 247 L N -0.461 120.501 121.223 -0.436 0.000 2.141 247 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 247 L C 2.355 178.942 176.870 -0.472 0.000 1.094 247 L CA 1.406 55.969 54.840 -0.462 0.000 0.763 247 L CB -0.450 41.351 42.059 -0.430 0.000 0.908 247 L HN 0.409 nan 8.230 nan 0.000 0.437 248 Q N -1.194 118.433 119.800 -0.289 0.000 2.320 248 Q HA 0.017 4.354 4.340 -0.005 0.000 0.201 248 Q C -0.291 175.710 176.000 0.001 0.000 0.910 248 Q CA -0.096 55.635 55.803 -0.121 0.000 0.946 248 Q CB 0.266 28.978 28.738 -0.044 0.000 1.062 248 Q HN 0.421 nan 8.270 nan 0.000 0.503 249 H N -1.697 117.378 119.070 0.007 0.000 2.936 249 H HA -0.133 4.420 4.556 -0.005 0.000 0.276 249 H C 0.080 175.464 175.328 0.093 0.000 1.216 249 H CA 0.895 56.975 56.048 0.054 0.000 1.132 249 H CB -2.381 27.406 29.762 0.042 0.000 1.303 249 H HN 0.247 nan 8.280 nan 0.000 0.370 250 V N -3.172 116.837 119.914 0.159 0.000 3.284 250 V HA 0.451 4.568 4.120 -0.005 0.000 0.309 250 V C 0.942 177.133 176.094 0.161 0.000 1.190 250 V CA -0.293 62.093 62.300 0.143 0.000 1.038 250 V CB 2.049 33.922 31.823 0.083 0.000 1.198 250 V HN 0.209 nan 8.190 nan 0.000 0.465 251 N N -0.632 118.093 118.700 0.041 0.000 2.445 251 N HA 0.122 4.859 4.740 -0.005 0.000 0.204 251 N C 0.596 175.943 175.510 -0.273 0.000 1.098 251 N CA 0.303 53.224 53.050 -0.215 0.000 0.859 251 N CB 0.728 39.166 38.487 -0.082 0.000 1.249 251 N HN 0.650 nan 8.380 nan 0.000 0.462 252 S N 0.438 116.083 115.700 -0.092 0.000 2.541 252 S HA 0.234 4.701 4.470 -0.005 0.000 0.283 252 S C 0.657 175.213 174.600 -0.073 0.000 1.196 252 S CA -0.641 57.526 58.200 -0.055 0.000 1.062 252 S CB 0.888 64.115 63.200 0.046 0.000 1.009 252 S HN 0.080 nan 8.310 nan 0.000 0.502 253 N N 2.377 120.975 118.700 -0.170 0.000 2.364 253 N HA -0.058 4.679 4.740 -0.005 0.000 0.183 253 N C 0.383 175.664 175.510 -0.380 0.000 1.022 253 N CA 1.239 54.131 53.050 -0.264 0.000 0.883 253 N CB -0.363 37.889 38.487 -0.392 0.000 0.965 253 N HN 0.681 nan 8.380 nan 0.000 0.438 254 Y N -0.096 120.070 120.300 -0.223 0.000 2.490 254 Y HA 0.128 4.675 4.550 -0.005 0.000 0.281 254 Y C 1.032 176.929 175.900 -0.005 0.000 1.174 254 Y CA 0.086 58.017 58.100 -0.281 0.000 1.295 254 Y CB 0.392 38.668 38.460 -0.308 0.000 1.062 254 Y HN -0.040 nan 8.280 nan 0.000 0.522 255 D N 0.158 120.627 120.400 0.115 0.000 2.407 255 D HA 0.105 4.741 4.640 -0.005 0.000 0.208 255 D C 0.786 177.152 176.300 0.110 0.000 1.083 255 D CA 0.156 54.223 54.000 0.112 0.000 0.844 255 D CB 0.268 41.114 40.800 0.077 0.000 0.967 255 D HN 0.361 nan 8.370 nan 0.000 0.506 256 I N -0.142 120.503 120.570 0.124 0.000 2.938 256 I HA 0.033 4.200 4.170 -0.005 0.000 0.285 256 I C 1.529 177.714 176.117 0.114 0.000 1.182 256 I CA -0.676 60.686 61.300 0.103 0.000 1.388 256 I CB 0.854 38.911 38.000 0.094 0.000 1.390 256 I HN -0.271 nan 8.210 nan 0.000 0.600 257 D N 4.371 124.805 120.400 0.056 0.000 2.154 257 D HA -0.333 4.304 4.640 -0.005 0.000 0.190 257 D C 1.869 178.184 176.300 0.024 0.000 1.003 257 D CA 2.615 56.636 54.000 0.034 0.000 0.849 257 D CB -0.649 40.155 40.800 0.007 0.000 0.942 257 D HN 0.821 nan 8.370 nan 0.000 0.446 258 L N -3.304 117.909 121.223 -0.017 0.000 2.376 258 L HA 0.138 4.475 4.340 -0.005 0.000 0.219 258 L C 2.133 178.905 176.870 -0.163 0.000 1.133 258 L CA 0.804 55.576 54.840 -0.112 0.000 0.816 258 L CB -0.548 41.397 42.059 -0.190 0.000 0.933 258 L HN -0.152 nan 8.230 nan 0.000 0.449 259 F N 0.487 120.443 119.950 0.010 0.000 2.387 259 F HA 0.134 4.659 4.527 -0.002 0.000 0.294 259 F C 2.765 178.605 175.800 0.067 0.000 1.093 259 F CA 0.369 58.400 58.000 0.053 0.000 1.420 259 F CB -0.007 39.036 39.000 0.072 0.000 1.086 259 F HN -0.110 nan 8.300 nan 0.000 0.531 260 R N -0.111 120.520 120.500 0.219 0.000 2.094 260 R HA -0.160 4.177 4.340 -0.005 0.000 0.239 260 R C 1.987 178.343 176.300 0.093 0.000 1.137 260 R CA 2.221 58.403 56.100 0.136 0.000 0.943 260 R CB -0.870 29.485 30.300 0.091 0.000 0.850 260 R HN 0.201 nan 8.270 nan 0.000 0.433 261 T N 1.106 115.694 114.554 0.058 0.000 2.857 261 T HA -0.082 4.265 4.350 -0.005 0.000 0.266 261 T C 1.675 176.389 174.700 0.023 0.000 1.048 261 T CA 0.626 62.741 62.100 0.024 0.000 1.139 261 T CB -0.116 68.749 68.868 -0.005 0.000 0.874 261 T HN 0.042 nan 8.240 nan 0.000 0.455 262 L N 0.794 122.032 121.223 0.026 0.000 2.093 262 L HA 0.177 4.513 4.340 -0.005 0.000 0.208 262 L C 2.084 179.008 176.870 0.090 0.000 1.085 262 L CA 1.297 56.151 54.840 0.023 0.000 0.755 262 L CB -0.479 41.558 42.059 -0.037 0.000 0.904 262 L HN 0.257 nan 8.230 nan 0.000 0.435 263 I N -1.343 119.313 120.570 0.142 0.000 2.353 263 I HA -0.286 3.880 4.170 -0.005 0.000 0.248 263 I C 2.337 178.495 176.117 0.069 0.000 1.119 263 I CA 0.911 62.287 61.300 0.126 0.000 1.417 263 I CB -0.182 37.902 38.000 0.140 0.000 1.078 263 I HN 0.367 nan 8.210 nan 0.000 0.421 264 Q N 0.474 120.307 119.800 0.055 0.000 2.119 264 Q HA -0.160 4.177 4.340 -0.005 0.000 0.201 264 Q C 2.417 178.430 176.000 0.021 0.000 0.972 264 Q CA 1.592 57.413 55.803 0.031 0.000 0.847 264 Q CB -0.198 28.554 28.738 0.024 0.000 0.903 264 Q HN 0.566 nan 8.270 nan 0.000 0.433 265 A N 0.118 122.951 122.820 0.022 0.000 2.015 265 A HA -0.093 4.224 4.320 -0.005 0.000 0.219 265 A C 2.221 179.825 177.584 0.033 0.000 1.163 265 A CA 0.971 53.015 52.037 0.011 0.000 0.646 265 A CB -0.297 18.698 19.000 -0.008 0.000 0.806 265 A HN 0.199 nan 8.150 nan 0.000 0.448 266 V N -0.325 119.623 119.914 0.056 0.000 2.379 266 V HA -0.160 3.956 4.120 -0.005 0.000 0.245 266 V C 2.997 179.108 176.094 0.028 0.000 1.044 266 V CA 1.669 64.018 62.300 0.081 0.000 1.036 266 V CB -1.150 30.734 31.823 0.102 0.000 0.664 266 V HN 0.566 nan 8.190 nan 0.000 0.453 267 A N -0.226 122.603 122.820 0.014 0.000 1.972 267 A HA -0.235 4.081 4.320 -0.005 0.000 0.219 267 A C 2.348 179.924 177.584 -0.013 0.000 1.169 267 A CA 2.034 54.065 52.037 -0.009 0.000 0.635 267 A CB -0.444 18.553 19.000 -0.004 0.000 0.810 267 A HN 0.493 nan 8.150 nan 0.000 0.446 268 K N 0.142 120.541 120.400 -0.001 0.000 2.002 268 K HA -0.118 4.198 4.320 -0.005 0.000 0.209 268 K C 1.736 178.334 176.600 -0.003 0.000 1.048 268 K CA 2.006 58.291 56.287 -0.003 0.000 0.930 268 K CB -0.278 32.221 32.500 -0.002 0.000 0.714 268 K HN 0.469 nan 8.250 nan 0.000 0.438 269 V N -1.214 118.707 119.914 0.012 0.000 3.541 269 V HA 0.026 4.143 4.120 -0.005 0.000 0.267 269 V C 1.527 177.610 176.094 -0.018 0.000 1.213 269 V CA 1.355 63.675 62.300 0.034 0.000 1.149 269 V CB -0.233 31.652 31.823 0.104 0.000 0.822 269 V HN 0.435 nan 8.190 nan 0.000 0.462 270 T N -4.137 110.363 114.554 -0.090 0.000 2.971 270 T HA 0.429 4.776 4.350 -0.005 0.000 0.252 270 T C 1.671 176.299 174.700 -0.121 0.000 1.022 270 T CA 0.792 62.771 62.100 -0.202 0.000 0.980 270 T CB 0.456 69.146 68.868 -0.296 0.000 1.044 270 T HN 1.502 nan 8.240 nan 0.000 0.501 271 G N 1.850 110.608 108.800 -0.070 0.000 2.147 271 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.244 271 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.244 271 G C 0.328 175.197 174.900 -0.051 0.000 1.005 271 G CA -0.036 45.035 45.100 -0.049 0.000 0.713 271 G HN 1.215 nan 8.290 nan 0.000 0.515 272 A N -0.184 122.601 122.820 -0.058 0.000 2.531 272 A HA 0.602 4.919 4.320 -0.005 0.000 0.236 272 A C 1.640 179.204 177.584 -0.035 0.000 1.062 272 A CA 1.588 53.595 52.037 -0.050 0.000 0.760 272 A CB 0.260 19.230 19.000 -0.050 0.000 0.995 272 A HN 1.541 nan 8.150 nan 0.000 0.501 273 T N -1.257 113.278 114.554 -0.032 0.000 3.015 273 T HA 0.150 4.497 4.350 -0.005 0.000 0.250 273 T C 0.168 174.856 174.700 -0.021 0.000 1.057 273 T CA 0.631 62.716 62.100 -0.025 0.000 1.066 273 T CB -0.134 68.720 68.868 -0.024 0.000 0.959 273 T HN 0.800 nan 8.240 nan 0.000 0.488 274 D N 0.752 121.137 120.400 -0.025 0.000 2.780 274 D HA 0.256 4.893 4.640 -0.005 0.000 0.242 274 D C 0.373 176.659 176.300 -0.024 0.000 1.135 274 D CA -0.855 53.132 54.000 -0.022 0.000 0.859 274 D CB 1.831 42.617 40.800 -0.024 0.000 1.530 274 D HN 0.153 nan 8.370 nan 0.000 0.493 275 L N 1.249 122.463 121.223 -0.016 0.000 2.599 275 L HA 0.018 4.355 4.340 -0.005 0.000 0.230 275 L C 1.541 178.398 176.870 -0.022 0.000 1.141 275 L CA 0.362 55.194 54.840 -0.012 0.000 0.877 275 L CB -0.180 41.880 42.059 0.003 0.000 1.009 275 L HN 0.441 nan 8.230 nan 0.000 0.447 276 S N -1.950 113.730 115.700 -0.032 0.000 2.537 276 S HA 0.141 4.608 4.470 -0.005 0.000 0.246 276 S C 0.303 174.861 174.600 -0.070 0.000 1.036 276 S CA -0.712 57.461 58.200 -0.045 0.000 1.041 276 S CB -0.383 62.798 63.200 -0.032 0.000 0.799 276 S HN 0.297 nan 8.310 nan 0.000 0.456 277 N N 1.998 120.650 118.700 -0.080 0.000 2.487 277 N HA 0.209 4.946 4.740 -0.005 0.000 0.292 277 N C 0.836 176.256 175.510 -0.150 0.000 1.108 277 N CA -0.331 52.661 53.050 -0.096 0.000 0.956 277 N CB 1.481 39.925 38.487 -0.071 0.000 1.176 277 N HN 0.255 nan 8.380 nan 0.000 0.484 278 K N 1.509 121.805 120.400 -0.172 0.000 2.044 278 K HA -0.113 4.204 4.320 -0.005 0.000 0.210 278 K C 1.323 177.758 176.600 -0.275 0.000 1.049 278 K CA 1.500 57.631 56.287 -0.259 0.000 0.927 278 K CB -0.013 32.322 32.500 -0.274 0.000 0.713 278 K HN 0.490 nan 8.250 nan 0.000 0.443 279 S N 1.392 116.996 115.700 -0.160 0.000 2.399 279 S HA -0.070 4.397 4.470 -0.005 0.000 0.231 279 S C 1.913 176.402 174.600 -0.185 0.000 1.022 279 S CA 0.895 59.003 58.200 -0.154 0.000 0.983 279 S CB -0.142 63.128 63.200 0.116 0.000 0.803 279 S HN 0.267 nan 8.310 nan 0.000 0.480 280 L N 1.029 122.173 121.223 -0.132 0.000 2.046 280 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 280 L C 2.683 179.497 176.870 -0.095 0.000 1.077 280 L CA 1.256 56.049 54.840 -0.078 0.000 0.747 280 L CB -0.449 41.578 42.059 -0.052 0.000 0.896 280 L HN 0.257 nan 8.230 nan 0.000 0.432 281 R N -0.598 119.753 120.500 -0.249 0.000 2.075 281 R HA -0.098 4.239 4.340 -0.005 0.000 0.232 281 R C 2.231 178.370 176.300 -0.268 0.000 1.126 281 R CA 1.137 56.977 56.100 -0.432 0.000 0.963 281 R CB -0.626 29.047 30.300 -1.045 0.000 0.858 281 R HN 0.175 nan 8.270 nan 0.000 0.435 282 V N 1.743 121.441 119.914 -0.360 0.000 2.287 282 V HA -0.241 3.875 4.120 -0.005 0.000 0.248 282 V C 2.303 178.176 176.094 -0.369 0.000 1.053 282 V CA 1.780 63.812 62.300 -0.446 0.000 1.027 282 V CB -0.418 30.909 31.823 -0.826 0.000 0.646 282 V HN 0.261 nan 8.190 nan 0.000 0.447 283 I N 0.400 120.862 120.570 -0.179 0.000 2.252 283 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 283 I C 2.677 178.957 176.117 0.271 0.000 1.102 283 I CA 1.356 62.721 61.300 0.108 0.000 1.385 283 I CB -0.624 37.513 38.000 0.228 0.000 1.064 283 I HN 0.275 nan 8.210 nan 0.000 0.414 284 A N 0.588 123.556 122.820 0.246 0.000 1.940 284 A HA -0.316 4.001 4.320 -0.005 0.000 0.219 284 A C 1.965 179.825 177.584 0.460 0.000 1.176 284 A CA 2.439 54.685 52.037 0.348 0.000 0.631 284 A CB -0.769 18.523 19.000 0.486 0.000 0.814 284 A HN 0.513 nan 8.150 nan 0.000 0.446 285 D N -1.592 119.131 120.400 0.538 0.000 2.084 285 D HA -0.185 4.452 4.640 -0.005 0.000 0.196 285 D C 1.726 178.341 176.300 0.525 0.000 0.985 285 D CA 1.475 55.832 54.000 0.596 0.000 0.826 285 D CB -0.181 41.009 40.800 0.651 0.000 0.978 285 D HN 0.512 nan 8.370 nan 0.000 0.456 286 H N -0.585 118.663 119.070 0.297 0.000 2.457 286 H HA 0.013 4.565 4.556 -0.006 0.000 0.294 286 H C 1.800 177.333 175.328 0.341 0.000 1.064 286 H CA 0.812 57.040 56.048 0.299 0.000 1.330 286 H CB -0.398 29.525 29.762 0.267 0.000 1.395 286 H HN 0.241 nan 8.280 nan 0.000 0.541 287 I N 0.796 121.602 120.570 0.392 0.000 2.394 287 I HA -0.187 3.980 4.170 -0.005 0.000 0.251 287 I C 2.019 178.097 176.117 -0.066 0.000 1.136 287 I CA 1.193 62.488 61.300 -0.008 0.000 1.425 287 I CB -0.130 37.732 38.000 -0.230 0.000 1.079 287 I HN 0.058 nan 8.210 nan 0.000 0.425 288 R N -0.266 120.231 120.500 -0.005 0.000 2.075 288 R HA -0.060 4.277 4.340 -0.005 0.000 0.232 288 R C 2.302 178.468 176.300 -0.225 0.000 1.126 288 R CA 1.578 57.569 56.100 -0.183 0.000 0.963 288 R CB -0.722 29.439 30.300 -0.232 0.000 0.858 288 R HN 0.358 nan 8.270 nan 0.000 0.435 289 S N 1.010 116.729 115.700 0.032 0.000 2.343 289 S HA -0.166 4.301 4.470 -0.005 0.000 0.219 289 S C 2.359 176.974 174.600 0.024 0.000 1.033 289 S CA 1.467 59.723 58.200 0.093 0.000 1.014 289 S CB -0.492 62.771 63.200 0.106 0.000 0.915 289 S HN 0.393 nan 8.310 nan 0.000 0.435 290 C N 2.079 121.412 119.300 0.054 0.000 2.436 290 C HA 0.000 4.457 4.460 -0.005 0.000 0.277 290 C C 3.166 178.134 174.990 -0.036 0.000 1.241 290 C CA 0.473 59.521 59.018 0.049 0.000 1.721 290 C CB -1.688 26.176 27.740 0.205 0.000 2.043 290 C HN 0.677 nan 8.230 nan 0.000 0.472 291 A N 0.096 122.841 122.820 -0.125 0.000 1.883 291 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 291 A C 1.907 179.326 177.584 -0.274 0.000 1.186 291 A CA 1.760 53.648 52.037 -0.250 0.000 0.624 291 A CB -0.891 17.873 19.000 -0.393 0.000 0.822 291 A HN 0.515 nan 8.150 nan 0.000 0.444 292 F N -0.221 119.575 119.950 -0.256 0.000 2.146 292 F HA -0.069 4.455 4.527 -0.005 0.000 0.298 292 F C 2.163 177.894 175.800 -0.116 0.000 1.096 292 F CA 1.271 59.149 58.000 -0.203 0.000 1.275 292 F CB -0.407 38.417 39.000 -0.292 0.000 1.008 292 F HN 0.092 nan 8.300 nan 0.000 0.480 293 L N -0.325 120.922 121.223 0.041 0.000 2.012 293 L HA -0.264 4.073 4.340 -0.005 0.000 0.210 293 L C 2.342 179.201 176.870 -0.018 0.000 1.073 293 L CA 1.437 56.245 54.840 -0.053 0.000 0.748 293 L CB -0.651 41.308 42.059 -0.166 0.000 0.891 293 L HN 0.132 nan 8.230 nan 0.000 0.431 294 I N -0.323 120.232 120.570 -0.025 0.000 2.179 294 I HA -0.291 3.876 4.170 -0.005 0.000 0.242 294 I C 2.750 178.853 176.117 -0.023 0.000 1.088 294 I CA 1.212 62.502 61.300 -0.018 0.000 1.357 294 I CB -0.505 37.476 38.000 -0.032 0.000 1.051 294 I HN 0.203 nan 8.210 nan 0.000 0.409 295 A N 0.089 122.874 122.820 -0.058 0.000 2.024 295 A HA -0.230 4.087 4.320 -0.005 0.000 0.220 295 A C 1.693 179.278 177.584 0.003 0.000 1.164 295 A CA 1.992 53.994 52.037 -0.059 0.000 0.643 295 A CB -0.498 18.419 19.000 -0.139 0.000 0.806 295 A HN 0.353 nan 8.150 nan 0.000 0.451 296 D N -1.716 118.705 120.400 0.035 0.000 2.340 296 D HA 0.310 4.947 4.640 -0.005 0.000 0.220 296 D C 1.254 177.596 176.300 0.071 0.000 1.039 296 D CA 1.125 55.163 54.000 0.064 0.000 0.866 296 D CB 0.227 41.074 40.800 0.078 0.000 0.913 296 D HN 0.578 nan 8.370 nan 0.000 0.523 297 G N -0.268 108.564 108.800 0.052 0.000 2.148 297 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.203 297 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.203 297 G C 0.161 175.105 174.900 0.074 0.000 0.993 297 G CA -0.122 45.016 45.100 0.063 0.000 0.661 297 G HN 0.222 nan 8.290 nan 0.000 0.518 298 V N 3.242 123.198 119.914 0.070 0.000 2.389 298 V HA 0.504 4.621 4.120 -0.005 0.000 0.264 298 V C 0.699 176.838 176.094 0.075 0.000 1.049 298 V CA -0.194 62.162 62.300 0.094 0.000 0.932 298 V CB 1.158 33.051 31.823 0.116 0.000 1.011 298 V HN 0.327 nan 8.190 nan 0.000 0.475 299 M N 7.987 127.634 119.600 0.078 0.000 2.188 299 M HA 0.402 4.878 4.480 -0.005 0.000 0.357 299 M C -2.279 174.070 176.300 0.082 0.000 1.204 299 M CA -2.678 52.662 55.300 0.066 0.000 1.095 299 M CB 1.073 33.706 32.600 0.056 0.000 1.604 299 M HN 0.278 nan 8.290 nan 0.000 0.464 300 P HA 0.100 nan 4.420 nan 0.000 0.265 300 P C -0.314 177.046 177.300 0.100 0.000 1.187 300 P CA 0.212 63.365 63.100 0.088 0.000 0.766 300 P CB 0.891 32.631 31.700 0.067 0.000 0.820 301 S N 1.560 117.345 115.700 0.141 0.000 2.683 301 S HA 0.298 4.765 4.470 -0.005 0.000 0.269 301 S C -0.076 174.652 174.600 0.213 0.000 1.165 301 S CA -0.665 57.618 58.200 0.139 0.000 0.840 301 S CB 0.555 63.822 63.200 0.112 0.000 1.169 301 S HN 0.292 nan 8.310 nan 0.000 0.490 302 N N 0.620 119.383 118.700 0.106 0.000 2.205 302 N HA 0.346 5.083 4.740 -0.005 0.000 0.201 302 N C -1.046 174.402 175.510 -0.104 0.000 1.128 302 N CA 0.244 53.265 53.050 -0.050 0.000 0.867 302 N CB 0.621 39.038 38.487 -0.116 0.000 0.996 302 N HN 0.511 nan 8.380 nan 0.000 0.503 303 E N 0.425 120.652 120.200 0.045 0.000 2.222 303 E HA 0.402 4.749 4.350 -0.005 0.000 0.267 303 E C 0.128 176.791 176.600 0.106 0.000 0.884 303 E CA -0.639 55.787 56.400 0.043 0.000 0.764 303 E CB 1.325 31.043 29.700 0.029 0.000 1.169 303 E HN -0.049 nan 8.360 nan 0.000 0.413 304 N N 1.293 120.051 118.700 0.097 0.000 1.222 304 N HA -0.333 4.404 4.740 -0.005 0.000 0.134 304 N C 1.047 176.609 175.510 0.087 0.000 0.787 304 N CA 1.605 54.699 53.050 0.073 0.000 0.929 304 N CB -0.595 37.915 38.487 0.038 0.000 1.170 304 N HN 0.509 nan 8.380 nan 0.000 0.541 305 R N 0.967 121.495 120.500 0.047 0.000 2.092 305 R HA -0.014 4.323 4.340 -0.005 0.000 0.231 305 R C 2.294 178.725 176.300 0.218 0.000 1.119 305 R CA 1.533 57.675 56.100 0.072 0.000 0.970 305 R CB -0.696 29.669 30.300 0.108 0.000 0.864 305 R HN 0.664 nan 8.270 nan 0.000 0.440 306 G N 0.299 109.209 108.800 0.185 0.000 2.422 306 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.218 306 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.218 306 G C 1.192 176.219 174.900 0.212 0.000 1.146 306 G CA 0.507 45.716 45.100 0.183 0.000 0.769 306 G HN 0.297 nan 8.290 nan 0.000 0.547 307 Y N 1.095 121.444 120.300 0.081 0.000 2.263 307 Y HA -0.009 4.538 4.550 -0.005 0.000 0.292 307 Y C 2.815 178.763 175.900 0.080 0.000 1.130 307 Y CA 0.729 58.872 58.100 0.073 0.000 1.179 307 Y CB -0.276 38.228 38.460 0.073 0.000 0.998 307 Y HN 0.044 nan 8.280 nan 0.000 0.532 308 V N 0.141 120.083 119.914 0.047 0.000 2.343 308 V HA -0.293 3.823 4.120 -0.005 0.000 0.247 308 V C 2.406 178.516 176.094 0.027 0.000 1.051 308 V CA 1.758 64.064 62.300 0.011 0.000 1.036 308 V CB -1.041 30.868 31.823 0.143 0.000 0.654 308 V HN 0.449 nan 8.190 nan 0.000 0.451 309 L N 0.771 122.067 121.223 0.123 0.000 1.989 309 L HA -0.197 4.139 4.340 -0.005 0.000 0.211 309 L C 2.593 179.453 176.870 -0.017 0.000 1.071 309 L CA 2.517 57.399 54.840 0.071 0.000 0.749 309 L CB -0.901 41.220 42.059 0.104 0.000 0.890 309 L HN 0.282 nan 8.230 nan 0.000 0.431 310 R N -0.619 119.859 120.500 -0.036 0.000 2.096 310 R HA -0.217 4.120 4.340 -0.005 0.000 0.240 310 R C 2.439 178.603 176.300 -0.226 0.000 1.139 310 R CA 2.000 58.045 56.100 -0.092 0.000 0.952 310 R CB -0.256 30.038 30.300 -0.010 0.000 0.854 310 R HN 0.381 nan 8.270 nan 0.000 0.436 311 R N 0.130 120.421 120.500 -0.348 0.000 2.083 311 R HA -0.130 4.206 4.340 -0.005 0.000 0.237 311 R C 2.406 178.577 176.300 -0.216 0.000 1.137 311 R CA 2.137 58.024 56.100 -0.356 0.000 0.951 311 R CB -0.479 29.581 30.300 -0.399 0.000 0.851 311 R HN 0.327 nan 8.270 nan 0.000 0.434 312 I N 0.535 121.013 120.570 -0.153 0.000 2.226 312 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 312 I C 2.302 178.376 176.117 -0.072 0.000 1.100 312 I CA 1.328 62.552 61.300 -0.128 0.000 1.374 312 I CB -0.350 37.550 38.000 -0.167 0.000 1.057 312 I HN 0.148 nan 8.210 nan 0.000 0.413 313 I N 0.614 121.124 120.570 -0.101 0.000 2.099 313 I HA -0.321 3.845 4.170 -0.005 0.000 0.239 313 I C 2.799 178.731 176.117 -0.309 0.000 1.066 313 I CA 1.642 62.835 61.300 -0.178 0.000 1.324 313 I CB -0.449 37.509 38.000 -0.069 0.000 1.037 313 I HN 0.153 nan 8.210 nan 0.000 0.401 314 R N 0.305 120.603 120.500 -0.336 0.000 2.105 314 R HA -0.142 4.195 4.340 -0.005 0.000 0.239 314 R C 2.456 178.589 176.300 -0.279 0.000 1.135 314 R CA 1.268 57.042 56.100 -0.543 0.000 0.967 314 R CB -0.288 29.345 30.300 -1.111 0.000 0.861 314 R HN 0.340 nan 8.270 nan 0.000 0.442 315 R N 0.001 120.407 120.500 -0.158 0.000 2.096 315 R HA -0.077 4.260 4.340 -0.005 0.000 0.235 315 R C 2.274 178.661 176.300 0.146 0.000 1.127 315 R CA 1.367 57.488 56.100 0.034 0.000 0.968 315 R CB -0.249 30.135 30.300 0.139 0.000 0.861 315 R HN 0.217 nan 8.270 nan 0.000 0.440 316 A N 0.444 123.292 122.820 0.047 0.000 1.897 316 A HA -0.072 4.245 4.320 -0.005 0.000 0.215 316 A C 2.292 179.883 177.584 0.012 0.000 1.181 316 A CA 1.046 53.048 52.037 -0.058 0.000 0.620 316 A CB -0.346 18.428 19.000 -0.376 0.000 0.821 316 A HN 0.102 nan 8.150 nan 0.000 0.443 317 V N 0.353 120.212 119.914 -0.092 0.000 2.343 317 V HA -0.233 3.884 4.120 -0.005 0.000 0.247 317 V C 2.718 178.974 176.094 0.271 0.000 1.051 317 V CA 2.067 64.484 62.300 0.195 0.000 1.036 317 V CB -0.836 31.089 31.823 0.170 0.000 0.654 317 V HN 0.547 nan 8.190 nan 0.000 0.451 318 R N -0.560 120.049 120.500 0.181 0.000 2.091 318 R HA -0.179 4.157 4.340 -0.005 0.000 0.238 318 R C 2.267 178.552 176.300 -0.024 0.000 1.136 318 R CA 1.832 57.969 56.100 0.063 0.000 0.959 318 R CB -0.649 29.645 30.300 -0.009 0.000 0.856 318 R HN 0.623 nan 8.270 nan 0.000 0.437 319 H N -1.428 117.653 119.070 0.018 0.000 2.357 319 H HA -0.040 4.513 4.556 -0.005 0.000 0.301 319 H C 1.879 177.161 175.328 -0.077 0.000 1.082 319 H CA 1.482 57.511 56.048 -0.030 0.000 1.342 319 H CB -0.180 29.550 29.762 -0.053 0.000 1.389 319 H HN 0.392 nan 8.280 nan 0.000 0.511 320 G N 1.180 110.006 108.800 0.045 0.000 2.418 320 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.217 320 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.217 320 G C 1.698 176.391 174.900 -0.345 0.000 1.158 320 G CA 0.677 45.499 45.100 -0.462 0.000 0.771 320 G HN 0.382 nan 8.290 nan 0.000 0.545 321 N N 0.492 119.125 118.700 -0.112 0.000 2.104 321 N HA -0.129 4.608 4.740 -0.005 0.000 0.190 321 N C 2.225 177.685 175.510 -0.084 0.000 1.024 321 N CA 1.647 54.656 53.050 -0.068 0.000 0.853 321 N CB -0.289 38.192 38.487 -0.010 0.000 1.008 321 N HN 0.394 nan 8.380 nan 0.000 0.424 322 M N 0.459 120.009 119.600 -0.083 0.000 2.159 322 M HA -0.103 4.373 4.480 -0.005 0.000 0.263 322 M C 1.820 178.075 176.300 -0.076 0.000 1.063 322 M CA 1.145 56.398 55.300 -0.079 0.000 1.110 322 M CB 0.048 32.589 32.600 -0.098 0.000 1.374 322 M HN 0.136 nan 8.290 nan 0.000 0.411 323 L N -0.411 120.754 121.223 -0.097 0.000 2.291 323 L HA 0.031 4.368 4.340 -0.005 0.000 0.214 323 L C 1.337 178.144 176.870 -0.104 0.000 1.120 323 L CA 0.844 55.623 54.840 -0.101 0.000 0.799 323 L CB -0.298 41.684 42.059 -0.128 0.000 0.925 323 L HN 0.711 nan 8.230 nan 0.000 0.446 324 G N -0.754 107.977 108.800 -0.116 0.000 2.151 324 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.140 324 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.140 324 G C 0.272 175.112 174.900 -0.101 0.000 1.020 324 G CA -0.319 44.728 45.100 -0.089 0.000 0.688 324 G HN 0.384 nan 8.290 nan 0.000 0.500 325 A N 0.324 123.043 122.820 -0.168 0.000 2.553 325 A HA 0.493 4.810 4.320 -0.005 0.000 0.258 325 A C 1.353 178.918 177.584 -0.033 0.000 1.069 325 A CA 1.306 53.247 52.037 -0.159 0.000 0.767 325 A CB 0.125 18.913 19.000 -0.353 0.000 0.997 325 A HN 0.496 nan 8.150 nan 0.000 0.512 326 K N 1.094 121.494 120.400 0.000 0.000 2.296 326 K HA -0.006 4.311 4.320 -0.005 0.000 0.200 326 K C 0.535 177.173 176.600 0.064 0.000 1.048 326 K CA 1.494 57.797 56.287 0.026 0.000 0.966 326 K CB 0.133 32.644 32.500 0.019 0.000 0.754 326 K HN 0.976 nan 8.250 nan 0.000 0.466 327 E N -0.937 119.329 120.200 0.109 0.000 2.454 327 E HA 0.213 4.559 4.350 -0.005 0.000 0.279 327 E C -1.217 175.542 176.600 0.264 0.000 1.029 327 E CA -1.036 55.456 56.400 0.154 0.000 0.831 327 E CB 0.672 30.451 29.700 0.130 0.000 1.405 327 E HN -0.249 nan 8.360 nan 0.000 0.463 328 T N 1.583 116.297 114.554 0.266 0.000 2.765 328 T HA 0.016 4.363 4.350 -0.005 0.000 0.275 328 T C 0.081 175.049 174.700 0.447 0.000 1.007 328 T CA 0.959 63.265 62.100 0.342 0.000 1.175 328 T CB -0.373 68.657 68.868 0.271 0.000 0.993 328 T HN 0.512 nan 8.240 nan 0.000 0.510 329 F N 0.618 120.722 119.950 0.257 0.000 2.729 329 F HA 0.398 4.922 4.527 -0.005 0.000 0.304 329 F C 1.451 177.320 175.800 0.116 0.000 1.008 329 F CA -0.603 57.470 58.000 0.121 0.000 1.188 329 F CB -0.306 38.758 39.000 0.106 0.000 0.980 329 F HN 0.449 nan 8.300 nan 0.000 0.627 330 F N 2.474 121.837 119.950 -0.979 0.000 2.134 330 F HA -0.120 4.405 4.527 -0.002 0.000 0.299 330 F C 2.543 178.188 175.800 -0.258 0.000 1.097 330 F CA 1.753 59.291 58.000 -0.770 0.000 1.264 330 F CB -0.871 37.704 39.000 -0.708 0.000 1.001 330 F HN 0.269 nan 8.300 nan 0.000 0.479 331 Y N -0.540 119.637 120.300 -0.204 0.000 2.421 331 Y HA -0.012 4.534 4.550 -0.007 0.000 0.292 331 Y C 1.879 177.675 175.900 -0.174 0.000 1.136 331 Y CA 1.070 59.049 58.100 -0.202 0.000 1.255 331 Y CB -1.183 37.217 38.460 -0.100 0.000 0.991 331 Y HN -0.068 nan 8.280 nan 0.000 0.552 332 K N 0.850 120.707 120.400 -0.904 0.000 2.442 332 K HA 0.027 4.344 4.320 -0.005 0.000 0.198 332 K C 1.346 177.747 176.600 -0.331 0.000 1.042 332 K CA 0.965 56.851 56.287 -0.667 0.000 0.958 332 K CB -0.104 32.061 32.500 -0.558 0.000 0.766 332 K HN 0.454 nan 8.250 nan 0.000 0.474 333 L N 0.070 121.105 121.223 -0.312 0.000 2.567 333 L HA -0.021 4.316 4.340 -0.005 0.000 0.225 333 L C 1.823 178.537 176.870 -0.260 0.000 1.119 333 L CA -0.065 54.631 54.840 -0.240 0.000 0.871 333 L CB 0.037 41.958 42.059 -0.229 0.000 1.036 333 L HN -0.080 nan 8.230 nan 0.000 0.459 334 V N 0.503 120.249 119.914 -0.280 0.000 2.295 334 V HA -0.201 3.916 4.120 -0.005 0.000 0.246 334 V C 2.641 178.614 176.094 -0.202 0.000 1.049 334 V CA 2.149 64.296 62.300 -0.254 0.000 1.024 334 V CB -1.171 30.523 31.823 -0.215 0.000 0.648 334 V HN 0.558 nan 8.190 nan 0.000 0.447 335 G N 0.892 109.594 108.800 -0.164 0.000 2.545 335 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.217 335 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.217 335 G C -0.185 174.643 174.900 -0.120 0.000 1.218 335 G CA 1.356 46.380 45.100 -0.127 0.000 0.787 335 G HN 0.516 nan 8.290 nan 0.000 0.571 336 P HA -0.066 nan 4.420 nan 0.000 0.219 336 P C 1.947 179.179 177.300 -0.113 0.000 1.146 336 P CA 0.531 63.572 63.100 -0.098 0.000 0.808 336 P CB -0.077 31.571 31.700 -0.086 0.000 0.779 337 L N -0.864 120.271 121.223 -0.147 0.000 2.056 337 L HA -0.077 4.260 4.340 -0.005 0.000 0.207 337 L C 2.130 178.910 176.870 -0.149 0.000 1.078 337 L CA 1.649 56.391 54.840 -0.164 0.000 0.749 337 L CB -1.079 40.849 42.059 -0.217 0.000 0.901 337 L HN -0.134 nan 8.230 nan 0.000 0.433 338 I N -0.255 120.219 120.570 -0.160 0.000 2.286 338 I HA -0.275 3.892 4.170 -0.005 0.000 0.248 338 I C 1.961 178.026 176.117 -0.087 0.000 1.115 338 I CA 1.234 62.452 61.300 -0.136 0.000 1.392 338 I CB -0.553 37.364 38.000 -0.138 0.000 1.065 338 I HN 0.298 nan 8.210 nan 0.000 0.418 339 D N 0.653 121.004 120.400 -0.082 0.000 2.084 339 D HA -0.139 4.498 4.640 -0.005 0.000 0.194 339 D C 2.146 178.413 176.300 -0.055 0.000 0.990 339 D CA 1.675 55.639 54.000 -0.060 0.000 0.826 339 D CB -0.475 40.291 40.800 -0.057 0.000 0.971 339 D HN 0.336 nan 8.370 nan 0.000 0.453 340 V N -1.802 118.070 119.914 -0.070 0.000 3.444 340 V HA 0.012 4.129 4.120 -0.005 0.000 0.271 340 V C 1.495 177.549 176.094 -0.066 0.000 1.188 340 V CA 0.736 62.992 62.300 -0.074 0.000 1.168 340 V CB -0.306 31.453 31.823 -0.107 0.000 0.810 340 V HN 0.023 nan 8.190 nan 0.000 0.500 341 M N -0.182 119.393 119.600 -0.041 0.000 2.879 341 M HA 0.415 4.892 4.480 -0.005 0.000 0.241 341 M C 1.889 178.195 176.300 0.008 0.000 1.523 341 M CA 1.207 56.506 55.300 -0.002 0.000 1.195 341 M CB -0.503 32.136 32.600 0.065 0.000 1.277 341 M HN 0.507 nan 8.290 nan 0.000 0.557 342 G N 1.801 110.599 108.800 -0.003 0.000 2.686 342 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.329 342 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.329 342 G C 1.159 176.068 174.900 0.016 0.000 1.187 342 G CA 1.443 46.542 45.100 -0.001 0.000 0.965 342 G HN 0.394 nan 8.290 nan 0.000 0.549 343 S N 0.904 116.616 115.700 0.020 0.000 2.387 343 S HA 0.010 4.477 4.470 -0.005 0.000 0.230 343 S C 2.614 177.243 174.600 0.048 0.000 1.035 343 S CA 2.512 60.728 58.200 0.028 0.000 1.014 343 S CB -0.490 62.725 63.200 0.025 0.000 0.836 343 S HN 1.663 nan 8.310 nan 0.000 0.466 344 A N 0.801 123.659 122.820 0.063 0.000 2.169 344 A HA 0.389 4.705 4.320 -0.005 0.000 0.212 344 A C 1.749 179.460 177.584 0.210 0.000 1.153 344 A CA 0.780 52.876 52.037 0.098 0.000 0.756 344 A CB -0.333 18.706 19.000 0.065 0.000 0.813 344 A HN 0.477 nan 8.150 nan 0.000 0.471 345 G N -0.622 108.284 108.800 0.177 0.000 3.814 345 G HA2 0.317 4.274 3.960 -0.005 0.000 0.293 345 G HA3 0.317 4.274 3.960 -0.005 0.000 0.293 345 G C 0.629 175.549 174.900 0.033 0.000 1.243 345 G CA 0.064 45.258 45.100 0.158 0.000 1.053 345 G HN 0.547 nan 8.290 nan 0.000 0.562 346 E N 0.840 121.078 120.200 0.064 0.000 2.012 346 E HA -0.176 4.171 4.350 -0.005 0.000 0.197 346 E C 1.666 178.264 176.600 -0.002 0.000 1.007 346 E CA 1.759 58.174 56.400 0.024 0.000 0.816 346 E CB 0.057 29.779 29.700 0.037 0.000 0.762 346 E HN 0.425 nan 8.360 nan 0.000 0.451 347 D N 0.496 120.907 120.400 0.018 0.000 2.221 347 D HA -0.168 4.469 4.640 -0.005 0.000 0.204 347 D C 1.681 177.936 176.300 -0.075 0.000 0.982 347 D CA 0.507 54.502 54.000 -0.008 0.000 0.857 347 D CB -0.077 40.741 40.800 0.030 0.000 0.934 347 D HN 0.043 nan 8.370 nan 0.000 0.475 348 L N 0.167 121.301 121.223 -0.147 0.000 2.376 348 L HA 0.005 4.342 4.340 -0.005 0.000 0.219 348 L C 1.460 178.218 176.870 -0.188 0.000 1.133 348 L CA 1.500 56.177 54.840 -0.271 0.000 0.816 348 L CB -0.105 41.625 42.059 -0.549 0.000 0.933 348 L HN -0.183 nan 8.230 nan 0.000 0.449 349 K N -1.005 119.322 120.400 -0.122 0.000 2.044 349 K HA -0.035 4.282 4.320 -0.005 0.000 0.204 349 K C 2.119 178.677 176.600 -0.070 0.000 1.049 349 K CA 0.872 57.105 56.287 -0.090 0.000 0.945 349 K CB -0.252 32.211 32.500 -0.062 0.000 0.724 349 K HN 0.096 nan 8.250 nan 0.000 0.440 350 R N 1.526 121.992 120.500 -0.057 0.000 2.132 350 R HA -0.151 4.185 4.340 -0.005 0.000 0.233 350 R C 0.297 176.568 176.300 -0.048 0.000 1.125 350 R CA 1.843 57.918 56.100 -0.042 0.000 0.914 350 R CB -0.121 30.160 30.300 -0.031 0.000 0.845 350 R HN 0.295 nan 8.270 nan 0.000 0.431 351 Q N 0.785 120.549 119.800 -0.059 0.000 2.377 351 Q HA 0.016 4.353 4.340 -0.005 0.000 0.249 351 Q C -0.008 175.938 176.000 -0.089 0.000 1.005 351 Q CA -0.101 55.664 55.803 -0.063 0.000 0.912 351 Q CB 1.815 30.518 28.738 -0.059 0.000 1.223 351 Q HN 0.449 nan 8.270 nan 0.000 0.459 352 Q N 2.791 122.544 119.800 -0.077 0.000 2.481 352 Q HA 0.079 4.416 4.340 -0.005 0.000 0.219 352 Q C 1.528 177.489 176.000 -0.065 0.000 0.920 352 Q CA 0.920 56.669 55.803 -0.090 0.000 0.915 352 Q CB 0.036 28.725 28.738 -0.082 0.000 1.057 352 Q HN 0.709 nan 8.270 nan 0.000 0.581 353 A N 1.121 123.914 122.820 -0.045 0.000 1.902 353 A HA -0.212 4.105 4.320 -0.005 0.000 0.217 353 A C 1.992 179.556 177.584 -0.033 0.000 1.181 353 A CA 1.584 53.604 52.037 -0.029 0.000 0.623 353 A CB -0.561 18.425 19.000 -0.023 0.000 0.818 353 A HN 0.546 nan 8.150 nan 0.000 0.443 354 Q N -0.423 119.355 119.800 -0.038 0.000 2.135 354 Q HA -0.130 4.207 4.340 -0.005 0.000 0.204 354 Q C 2.140 178.116 176.000 -0.040 0.000 0.981 354 Q CA 1.719 57.501 55.803 -0.035 0.000 0.856 354 Q CB -0.397 28.322 28.738 -0.032 0.000 0.902 354 Q HN 0.529 nan 8.270 nan 0.000 0.425 355 V N 1.165 121.044 119.914 -0.057 0.000 2.323 355 V HA -0.212 3.905 4.120 -0.005 0.000 0.244 355 V C 1.924 177.988 176.094 -0.050 0.000 1.041 355 V CA 1.754 64.012 62.300 -0.071 0.000 1.025 355 V CB -0.491 31.257 31.823 -0.125 0.000 0.656 355 V HN 0.325 nan 8.190 nan 0.000 0.451 356 E N -0.252 119.928 120.200 -0.032 0.000 2.153 356 E HA -0.299 4.048 4.350 -0.005 0.000 0.194 356 E C 2.249 178.842 176.600 -0.012 0.000 0.988 356 E CA 1.366 57.787 56.400 0.036 0.000 0.811 356 E CB -0.077 29.680 29.700 0.096 0.000 0.746 356 E HN 0.485 nan 8.360 nan 0.000 0.466 357 Q N 0.544 120.318 119.800 -0.043 0.000 2.049 357 Q HA -0.105 4.231 4.340 -0.005 0.000 0.198 357 Q C 2.128 178.095 176.000 -0.054 0.000 0.971 357 Q CA 1.194 56.954 55.803 -0.072 0.000 0.833 357 Q CB -0.224 28.483 28.738 -0.052 0.000 0.896 357 Q HN 0.100 nan 8.270 nan 0.000 0.434 358 V N 0.563 120.461 119.914 -0.027 0.000 2.287 358 V HA -0.267 3.850 4.120 -0.005 0.000 0.248 358 V C 2.306 178.409 176.094 0.014 0.000 1.053 358 V CA 1.817 64.114 62.300 -0.005 0.000 1.027 358 V CB -0.602 31.222 31.823 0.001 0.000 0.646 358 V HN 0.376 nan 8.190 nan 0.000 0.447 359 L N -0.592 120.646 121.223 0.026 0.000 2.201 359 L HA -0.166 4.170 4.340 -0.005 0.000 0.212 359 L C 2.545 179.465 176.870 0.083 0.000 1.105 359 L CA 1.464 56.359 54.840 0.092 0.000 0.775 359 L CB -0.479 41.628 42.059 0.080 0.000 0.913 359 L HN 0.327 nan 8.230 nan 0.000 0.440 360 K N -0.329 120.054 120.400 -0.028 0.000 2.005 360 K HA -0.118 4.199 4.320 -0.005 0.000 0.206 360 K C 2.066 178.621 176.600 -0.074 0.000 1.044 360 K CA 1.663 57.855 56.287 -0.158 0.000 0.942 360 K CB -0.027 32.200 32.500 -0.454 0.000 0.727 360 K HN 0.132 nan 8.250 nan 0.000 0.439 361 T N 1.861 116.381 114.554 -0.057 0.000 2.665 361 T HA -0.166 4.181 4.350 -0.005 0.000 0.268 361 T C 1.605 176.320 174.700 0.025 0.000 1.035 361 T CA 1.427 63.517 62.100 -0.018 0.000 1.151 361 T CB -0.226 68.635 68.868 -0.011 0.000 0.862 361 T HN 0.275 nan 8.240 nan 0.000 0.438 362 E N 0.800 121.023 120.200 0.039 0.000 2.049 362 E HA -0.177 4.170 4.350 -0.005 0.000 0.198 362 E C 2.256 178.914 176.600 0.097 0.000 1.007 362 E CA 1.344 57.782 56.400 0.063 0.000 0.809 362 E CB -0.370 29.364 29.700 0.058 0.000 0.749 362 E HN 0.689 nan 8.360 nan 0.000 0.450 363 E N 0.631 120.888 120.200 0.094 0.000 2.106 363 E HA -0.198 4.149 4.350 -0.005 0.000 0.192 363 E C 1.948 178.627 176.600 0.132 0.000 0.984 363 E CA 1.082 57.557 56.400 0.124 0.000 0.806 363 E CB 0.008 29.761 29.700 0.088 0.000 0.750 363 E HN 0.187 nan 8.360 nan 0.000 0.458 364 E N -0.055 120.195 120.200 0.082 0.000 2.110 364 E HA -0.209 4.137 4.350 -0.005 0.000 0.193 364 E C 2.211 178.859 176.600 0.079 0.000 0.988 364 E CA 1.449 57.887 56.400 0.063 0.000 0.804 364 E CB 0.156 29.868 29.700 0.020 0.000 0.745 364 E HN 0.372 nan 8.360 nan 0.000 0.458 365 Q N -0.708 119.153 119.800 0.101 0.000 2.062 365 Q HA -0.129 4.207 4.340 -0.005 0.000 0.196 365 Q C 2.055 178.168 176.000 0.190 0.000 0.967 365 Q CA 0.837 56.711 55.803 0.119 0.000 0.832 365 Q CB -0.220 28.584 28.738 0.110 0.000 0.899 365 Q HN 0.294 nan 8.270 nan 0.000 0.442 366 F N 1.841 121.819 119.950 0.047 0.000 2.216 366 F HA -0.054 4.470 4.527 -0.006 0.000 0.300 366 F C 2.136 177.985 175.800 0.081 0.000 1.085 366 F CA 0.940 58.975 58.000 0.059 0.000 1.326 366 F CB -0.442 38.567 39.000 0.016 0.000 1.027 366 F HN -0.011 nan 8.300 nan 0.000 0.497 367 A N 0.008 122.832 122.820 0.006 0.000 2.070 367 A HA -0.191 4.126 4.320 -0.005 0.000 0.220 367 A C 2.294 179.850 177.584 -0.047 0.000 1.159 367 A CA 1.403 53.397 52.037 -0.071 0.000 0.656 367 A CB -0.834 18.182 19.000 0.027 0.000 0.800 367 A HN 0.412 nan 8.150 nan 0.000 0.453 368 R N -0.603 119.902 120.500 0.008 0.000 2.189 368 R HA -0.092 4.245 4.340 -0.005 0.000 0.223 368 R C 1.601 177.924 176.300 0.038 0.000 1.092 368 R CA 1.812 57.930 56.100 0.029 0.000 0.989 368 R CB -0.042 30.288 30.300 0.050 0.000 0.876 368 R HN 0.687 nan 8.270 nan 0.000 0.457 369 T N -3.900 110.673 114.554 0.031 0.000 3.009 369 T HA 0.062 4.409 4.350 -0.005 0.000 0.267 369 T C 1.276 176.038 174.700 0.102 0.000 0.942 369 T CA -0.270 61.916 62.100 0.144 0.000 0.883 369 T CB -0.028 68.996 68.868 0.261 0.000 1.192 369 T HN 0.064 nan 8.240 nan 0.000 0.524 370 L N 2.367 123.463 121.223 -0.213 0.000 1.956 370 L HA 0.028 4.365 4.340 -0.005 0.000 0.216 370 L C 2.318 179.165 176.870 -0.038 0.000 1.073 370 L CA 2.126 56.751 54.840 -0.358 0.000 0.762 370 L CB -0.798 40.828 42.059 -0.720 0.000 0.889 370 L HN 0.276 nan 8.230 nan 0.000 0.433 371 E N -0.892 119.269 120.200 -0.064 0.000 2.150 371 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 371 E C 2.251 178.826 176.600 -0.042 0.000 0.985 371 E CA 0.970 57.349 56.400 -0.034 0.000 0.814 371 E CB -0.069 29.613 29.700 -0.030 0.000 0.752 371 E HN 0.503 nan 8.360 nan 0.000 0.466 372 R N -0.063 120.420 120.500 -0.029 0.000 2.092 372 R HA -0.066 4.271 4.340 -0.005 0.000 0.231 372 R C 2.465 178.579 176.300 -0.310 0.000 1.119 372 R CA 1.094 57.163 56.100 -0.053 0.000 0.970 372 R CB -0.332 30.029 30.300 0.102 0.000 0.864 372 R HN 0.155 nan 8.270 nan 0.000 0.440 373 G N 1.035 109.554 108.800 -0.468 0.000 2.408 373 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.217 373 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.217 373 G C 1.436 175.996 174.900 -0.566 0.000 1.150 373 G CA 0.261 44.710 45.100 -1.085 0.000 0.776 373 G HN 0.118 nan 8.290 nan 0.000 0.542 374 L N 0.523 121.668 121.223 -0.130 0.000 2.141 374 L HA -0.016 4.320 4.340 -0.005 0.000 0.209 374 L C 3.330 180.143 176.870 -0.094 0.000 1.094 374 L CA 0.837 55.664 54.840 -0.021 0.000 0.763 374 L CB -0.290 41.792 42.059 0.039 0.000 0.908 374 L HN 0.317 nan 8.230 nan 0.000 0.437 375 A N -0.041 122.701 122.820 -0.131 0.000 1.872 375 A HA -0.167 4.149 4.320 -0.005 0.000 0.214 375 A C 2.224 179.726 177.584 -0.136 0.000 1.187 375 A CA 0.998 52.971 52.037 -0.107 0.000 0.614 375 A CB -0.656 18.293 19.000 -0.085 0.000 0.826 375 A HN 0.285 nan 8.150 nan 0.000 0.442 376 L N -0.423 120.658 121.223 -0.237 0.000 2.013 376 L HA -0.180 4.157 4.340 -0.005 0.000 0.212 376 L C 2.364 179.130 176.870 -0.173 0.000 1.073 376 L CA 2.456 57.155 54.840 -0.236 0.000 0.753 376 L CB -1.090 40.695 42.059 -0.456 0.000 0.890 376 L HN 0.410 nan 8.230 nan 0.000 0.432 377 L N 0.343 121.449 121.223 -0.195 0.000 1.994 377 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 377 L C 2.174 179.012 176.870 -0.053 0.000 1.071 377 L CA 1.958 56.737 54.840 -0.102 0.000 0.745 377 L CB -0.969 41.052 42.059 -0.063 0.000 0.892 377 L HN 0.231 nan 8.230 nan 0.000 0.431 378 D N -0.353 120.016 120.400 -0.051 0.000 2.149 378 D HA -0.189 4.448 4.640 -0.005 0.000 0.198 378 D C 2.116 178.400 176.300 -0.028 0.000 0.990 378 D CA 1.341 55.322 54.000 -0.031 0.000 0.839 378 D CB 0.002 40.783 40.800 -0.031 0.000 0.948 378 D HN 0.521 nan 8.370 nan 0.000 0.460 379 E N 0.304 120.482 120.200 -0.037 0.000 2.051 379 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 379 E C 1.909 178.499 176.600 -0.016 0.000 0.991 379 E CA 0.793 57.178 56.400 -0.025 0.000 0.799 379 E CB 0.057 29.739 29.700 -0.029 0.000 0.748 379 E HN 0.215 nan 8.360 nan 0.000 0.449 380 E N 0.620 120.809 120.200 -0.018 0.000 2.150 380 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 380 E C 2.207 178.808 176.600 0.001 0.000 0.985 380 E CA 0.551 56.949 56.400 -0.004 0.000 0.814 380 E CB -0.105 29.595 29.700 -0.001 0.000 0.752 380 E HN 0.322 nan 8.360 nan 0.000 0.466 381 L N 0.259 121.480 121.223 -0.003 0.000 2.093 381 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 381 L C 2.430 179.301 176.870 0.001 0.000 1.085 381 L CA 1.079 55.920 54.840 0.001 0.000 0.755 381 L CB -0.464 41.595 42.059 -0.000 0.000 0.904 381 L HN 0.058 nan 8.230 nan 0.000 0.435 382 A N 0.087 122.905 122.820 -0.002 0.000 1.969 382 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 382 A C 2.220 179.805 177.584 0.001 0.000 1.169 382 A CA 1.354 53.390 52.037 -0.002 0.000 0.635 382 A CB -0.275 18.723 19.000 -0.004 0.000 0.810 382 A HN 0.307 nan 8.150 nan 0.000 0.445 383 K N -1.092 119.309 120.400 0.002 0.000 2.442 383 K HA 0.053 4.370 4.320 -0.005 0.000 0.198 383 K C -0.254 176.350 176.600 0.007 0.000 1.042 383 K CA -0.064 56.226 56.287 0.005 0.000 0.958 383 K CB -0.244 32.260 32.500 0.007 0.000 0.766 383 K HN 0.308 nan 8.250 nan 0.000 0.474 384 L N 1.008 122.235 121.223 0.007 0.000 2.410 384 L HA 0.038 4.375 4.340 -0.005 0.000 0.273 384 L C -0.132 176.742 176.870 0.007 0.000 1.144 384 L CA 0.559 55.404 54.840 0.009 0.000 0.863 384 L CB 1.341 43.406 42.059 0.010 0.000 1.140 384 L HN -0.204 nan 8.230 nan 0.000 0.463 385 S N 3.220 118.924 115.700 0.007 0.000 2.601 385 S HA 0.837 5.304 4.470 -0.005 0.000 0.312 385 S C -0.167 174.436 174.600 0.006 0.000 1.107 385 S CA 0.268 58.471 58.200 0.005 0.000 1.129 385 S CB -0.074 63.129 63.200 0.005 0.000 0.982 385 S HN 1.129 nan 8.310 nan 0.000 0.469 386 G N 3.297 112.100 108.800 0.005 0.000 2.340 386 G HA2 0.103 4.060 3.960 -0.005 0.000 0.282 386 G HA3 0.103 4.060 3.960 -0.005 0.000 0.282 386 G C -1.025 173.878 174.900 0.005 0.000 1.312 386 G CA 0.022 45.125 45.100 0.005 0.000 0.942 386 G HN 0.564 nan 8.290 nan 0.000 0.495 387 D N -0.946 119.456 120.400 0.004 0.000 2.501 387 D HA 0.305 4.941 4.640 -0.005 0.000 0.224 387 D C 0.312 176.615 176.300 0.006 0.000 1.202 387 D CA 0.263 54.265 54.000 0.003 0.000 0.829 387 D CB 0.583 41.383 40.800 -0.000 0.000 1.023 387 D HN 0.419 nan 8.370 nan 0.000 0.499 388 T N 1.235 115.795 114.554 0.010 0.000 2.841 388 T HA 0.384 4.731 4.350 -0.005 0.000 0.285 388 T C -0.578 174.134 174.700 0.021 0.000 0.991 388 T CA -0.680 61.429 62.100 0.014 0.000 0.966 388 T CB 1.984 70.861 68.868 0.015 0.000 0.962 388 T HN 0.068 nan 8.240 nan 0.000 0.438 389 L N 5.280 126.519 121.223 0.026 0.000 2.319 389 L HA 0.322 4.659 4.340 -0.005 0.000 0.280 389 L C 0.362 177.263 176.870 0.052 0.000 1.099 389 L CA -0.419 54.443 54.840 0.037 0.000 0.828 389 L CB 0.324 42.407 42.059 0.039 0.000 1.150 389 L HN 0.633 nan 8.230 nan 0.000 0.442 390 D N 3.227 123.661 120.400 0.056 0.000 2.472 390 D HA -0.030 4.607 4.640 -0.005 0.000 0.237 390 D C 0.983 177.348 176.300 0.110 0.000 1.141 390 D CA 0.369 54.411 54.000 0.069 0.000 0.875 390 D CB 1.102 41.938 40.800 0.059 0.000 1.192 390 D HN 0.720 nan 8.370 nan 0.000 0.450 391 G N 1.750 110.624 108.800 0.125 0.000 2.443 391 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.219 391 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.219 391 G C 1.302 176.350 174.900 0.247 0.000 1.131 391 G CA 0.331 45.554 45.100 0.206 0.000 0.775 391 G HN 0.638 nan 8.290 nan 0.000 0.547 392 E N -0.099 120.198 120.200 0.163 0.000 2.110 392 E HA -0.094 4.253 4.350 -0.005 0.000 0.193 392 E C 2.721 179.469 176.600 0.248 0.000 0.988 392 E CA 1.405 57.915 56.400 0.183 0.000 0.804 392 E CB -0.122 29.641 29.700 0.104 0.000 0.745 392 E HN 0.324 nan 8.360 nan 0.000 0.458 393 T N 0.741 115.405 114.554 0.183 0.000 2.708 393 T HA -0.150 4.196 4.350 -0.005 0.000 0.266 393 T C 1.999 176.819 174.700 0.200 0.000 1.037 393 T CA 1.208 63.400 62.100 0.153 0.000 1.146 393 T CB -0.239 68.684 68.868 0.091 0.000 0.865 393 T HN 0.251 nan 8.240 nan 0.000 0.435 394 A N 0.970 123.944 122.820 0.256 0.000 1.933 394 A HA -0.054 4.262 4.320 -0.005 0.000 0.218 394 A C 2.011 179.918 177.584 0.538 0.000 1.175 394 A CA 1.403 53.633 52.037 0.321 0.000 0.628 394 A CB -0.947 18.221 19.000 0.279 0.000 0.814 394 A HN 0.513 nan 8.150 nan 0.000 0.444 395 F N 0.483 120.696 119.950 0.439 0.000 2.186 395 F HA -0.084 4.440 4.527 -0.005 0.000 0.299 395 F C 2.227 178.221 175.800 0.324 0.000 1.090 395 F CA 1.815 60.033 58.000 0.364 0.000 1.307 395 F CB -0.169 38.882 39.000 0.085 0.000 1.019 395 F HN 0.207 nan 8.300 nan 0.000 0.489 396 R N 0.594 121.225 120.500 0.217 0.000 2.066 396 R HA -0.097 4.240 4.340 -0.005 0.000 0.232 396 R C 2.141 178.514 176.300 0.122 0.000 1.131 396 R CA 1.876 58.033 56.100 0.094 0.000 0.955 396 R CB -0.769 29.633 30.300 0.170 0.000 0.851 396 R HN 0.437 nan 8.270 nan 0.000 0.432 397 L N -0.455 120.858 121.223 0.151 0.000 2.127 397 L HA -0.193 4.144 4.340 -0.005 0.000 0.211 397 L C 2.228 179.246 176.870 0.248 0.000 1.089 397 L CA 1.502 56.380 54.840 0.062 0.000 0.757 397 L CB -0.592 41.375 42.059 -0.154 0.000 0.899 397 L HN 0.296 nan 8.230 nan 0.000 0.434 398 Y N 0.669 121.063 120.300 0.158 0.000 2.176 398 Y HA -0.234 4.312 4.550 -0.006 0.000 0.291 398 Y C 2.319 178.214 175.900 -0.008 0.000 1.122 398 Y CA 1.813 60.020 58.100 0.179 0.000 1.128 398 Y CB -0.251 38.383 38.460 0.291 0.000 1.005 398 Y HN 0.158 nan 8.280 nan 0.000 0.509 399 D N -0.922 119.243 120.400 -0.392 0.000 2.117 399 D HA -0.138 4.498 4.640 -0.005 0.000 0.197 399 D C 1.798 177.878 176.300 -0.366 0.000 0.987 399 D CA 2.163 55.825 54.000 -0.563 0.000 0.829 399 D CB -0.098 40.271 40.800 -0.719 0.000 0.961 399 D HN 0.422 nan 8.370 nan 0.000 0.460 400 T N -1.770 112.611 114.554 -0.289 0.000 3.004 400 T HA 0.037 4.384 4.350 -0.005 0.000 0.243 400 T C 1.043 175.497 174.700 -0.409 0.000 1.020 400 T CA 0.360 62.217 62.100 -0.405 0.000 1.145 400 T CB -0.160 68.338 68.868 -0.616 0.000 0.876 400 T HN 0.151 nan 8.240 nan 0.000 0.449 401 Y N 0.817 121.088 120.300 -0.047 0.000 2.457 401 Y HA 0.404 4.951 4.550 -0.006 0.000 0.263 401 Y C 1.820 177.944 175.900 0.373 0.000 1.164 401 Y CA -0.192 57.951 58.100 0.072 0.000 1.274 401 Y CB 0.017 38.365 38.460 -0.187 0.000 1.097 401 Y HN 0.326 nan 8.280 nan 0.000 0.523 402 G N 0.111 109.120 108.800 0.347 0.000 2.160 402 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.251 402 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.251 402 G C -0.291 174.943 174.900 0.557 0.000 1.008 402 G CA -0.354 44.950 45.100 0.340 0.000 0.724 402 G HN 0.154 nan 8.290 nan 0.000 0.514 403 F N 1.415 121.567 119.950 0.337 0.000 2.466 403 F HA 0.397 4.921 4.527 -0.005 0.000 0.363 403 F C -1.435 174.565 175.800 0.332 0.000 1.109 403 F CA -2.727 55.466 58.000 0.322 0.000 1.161 403 F CB 0.802 39.978 39.000 0.292 0.000 1.117 403 F HN -0.082 nan 8.300 nan 0.000 0.539 404 P HA -0.017 nan 4.420 nan 0.000 0.268 404 P C 1.075 178.468 177.300 0.155 0.000 1.205 404 P CA 0.058 63.341 63.100 0.306 0.000 0.771 404 P CB 1.099 32.833 31.700 0.057 0.000 0.858 405 V N 3.417 123.332 119.914 0.001 0.000 2.317 405 V HA -0.293 3.824 4.120 -0.005 0.000 0.251 405 V C 1.651 177.644 176.094 -0.168 0.000 1.065 405 V CA 2.780 64.887 62.300 -0.322 0.000 1.049 405 V CB -0.932 30.321 31.823 -0.950 0.000 0.651 405 V HN 0.686 nan 8.190 nan 0.000 0.450 406 D N -0.768 119.575 120.400 -0.096 0.000 2.224 406 D HA -0.194 4.442 4.640 -0.005 0.000 0.205 406 D C 2.148 178.442 176.300 -0.009 0.000 0.965 406 D CA 1.509 55.478 54.000 -0.052 0.000 0.852 406 D CB -0.373 40.407 40.800 -0.034 0.000 0.947 406 D HN 0.559 nan 8.370 nan 0.000 0.494 407 L N 0.850 122.072 121.223 -0.002 0.000 2.005 407 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 407 L C 2.346 179.245 176.870 0.048 0.000 1.072 407 L CA 1.595 56.435 54.840 -0.000 0.000 0.744 407 L CB -0.573 41.439 42.059 -0.078 0.000 0.895 407 L HN -0.057 nan 8.230 nan 0.000 0.433 408 T N 0.209 114.836 114.554 0.122 0.000 2.699 408 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 408 T C 1.867 176.611 174.700 0.073 0.000 1.036 408 T CA 1.429 63.631 62.100 0.170 0.000 1.147 408 T CB -0.482 68.500 68.868 0.190 0.000 0.862 408 T HN 0.564 nan 8.240 nan 0.000 0.446 409 A N 1.437 124.269 122.820 0.021 0.000 1.933 409 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 409 A C 2.124 179.721 177.584 0.021 0.000 1.175 409 A CA 2.016 54.053 52.037 0.001 0.000 0.628 409 A CB -0.733 18.246 19.000 -0.035 0.000 0.814 409 A HN 0.497 nan 8.150 nan 0.000 0.444 410 D N -0.577 119.847 120.400 0.039 0.000 2.178 410 D HA -0.089 4.548 4.640 -0.005 0.000 0.202 410 D C 1.771 178.104 176.300 0.056 0.000 0.974 410 D CA 1.374 55.418 54.000 0.074 0.000 0.841 410 D CB -0.022 40.843 40.800 0.110 0.000 0.953 410 D HN 0.176 nan 8.370 nan 0.000 0.478 411 V N -0.227 119.705 119.914 0.030 0.000 2.323 411 V HA -0.222 3.894 4.120 -0.005 0.000 0.244 411 V C 2.744 178.854 176.094 0.026 0.000 1.041 411 V CA 1.432 63.740 62.300 0.012 0.000 1.025 411 V CB -0.540 31.306 31.823 0.038 0.000 0.656 411 V HN 0.388 nan 8.190 nan 0.000 0.451 412 C N -0.440 118.881 119.300 0.034 0.000 2.435 412 C HA -0.094 4.363 4.460 -0.005 0.000 0.279 412 C C 2.888 177.893 174.990 0.024 0.000 1.321 412 C CA 0.844 59.878 59.018 0.026 0.000 1.752 412 C CB -1.194 26.561 27.740 0.024 0.000 1.959 412 C HN 0.504 nan 8.230 nan 0.000 0.500 413 R N 1.210 121.728 120.500 0.030 0.000 2.117 413 R HA -0.176 4.161 4.340 -0.005 0.000 0.243 413 R C 1.835 178.171 176.300 0.061 0.000 1.143 413 R CA 1.622 57.740 56.100 0.030 0.000 0.968 413 R CB -0.262 30.056 30.300 0.031 0.000 0.863 413 R HN 0.630 nan 8.270 nan 0.000 0.444 414 E N -0.490 119.757 120.200 0.077 0.000 2.409 414 E HA -0.128 4.219 4.350 -0.005 0.000 0.198 414 E C 0.962 177.585 176.600 0.039 0.000 1.024 414 E CA 0.643 57.088 56.400 0.076 0.000 0.861 414 E CB 0.177 29.908 29.700 0.051 0.000 0.788 414 E HN 0.301 nan 8.360 nan 0.000 0.521 415 R N 0.434 120.950 120.500 0.027 0.000 2.577 415 R HA 0.172 4.509 4.340 -0.005 0.000 0.344 415 R C -0.218 176.088 176.300 0.010 0.000 1.037 415 R CA -0.179 55.929 56.100 0.014 0.000 1.102 415 R CB 0.353 30.658 30.300 0.009 0.000 1.313 415 R HN 0.013 nan 8.270 nan 0.000 0.561 416 N N 1.095 119.803 118.700 0.012 0.000 2.747 416 N HA -0.160 4.577 4.740 -0.005 0.000 0.249 416 N C -0.739 174.771 175.510 0.000 0.000 1.107 416 N CA 0.976 54.028 53.050 0.003 0.000 0.707 416 N CB -0.721 37.766 38.487 -0.001 0.000 1.054 416 N HN 0.251 nan 8.380 nan 0.000 0.555 417 I N 0.747 121.319 120.570 0.004 0.000 2.404 417 I HA 0.248 4.415 4.170 -0.005 0.000 0.293 417 I C 0.858 176.976 176.117 0.001 0.000 0.992 417 I CA -0.434 60.868 61.300 0.004 0.000 1.149 417 I CB 1.636 39.642 38.000 0.010 0.000 1.315 417 I HN -0.144 nan 8.210 nan 0.000 0.446 418 K N 4.167 124.566 120.400 -0.001 0.000 2.090 418 K HA 0.602 4.919 4.320 -0.005 0.000 0.250 418 K C -0.383 176.220 176.600 0.005 0.000 1.004 418 K CA -0.636 55.648 56.287 -0.004 0.000 0.919 418 K CB 1.854 34.351 32.500 -0.006 0.000 1.045 418 K HN 0.487 nan 8.250 nan 0.000 0.471 419 V N -1.044 118.870 119.914 0.001 0.000 2.495 419 V HA 0.283 4.400 4.120 -0.005 0.000 0.298 419 V C -0.862 175.245 176.094 0.021 0.000 1.031 419 V CA -0.898 61.409 62.300 0.013 0.000 0.871 419 V CB 1.617 33.439 31.823 -0.001 0.000 0.988 419 V HN 0.735 nan 8.190 nan 0.000 0.432 420 D N 3.628 124.055 120.400 0.046 0.000 2.367 420 D HA 0.150 4.787 4.640 -0.005 0.000 0.255 420 D C 1.014 177.365 176.300 0.086 0.000 1.300 420 D CA 0.441 54.474 54.000 0.055 0.000 0.959 420 D CB 0.870 41.705 40.800 0.057 0.000 1.064 420 D HN 0.758 nan 8.370 nan 0.000 0.509 421 E N 2.414 122.653 120.200 0.065 0.000 2.208 421 E HA -0.125 4.221 4.350 -0.005 0.000 0.193 421 E C 1.869 178.550 176.600 0.134 0.000 0.988 421 E CA 0.745 57.201 56.400 0.094 0.000 0.828 421 E CB 0.113 29.836 29.700 0.038 0.000 0.763 421 E HN 0.630 nan 8.360 nan 0.000 0.478 422 A N 1.149 124.019 122.820 0.083 0.000 1.902 422 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 422 A C 2.388 180.009 177.584 0.061 0.000 1.181 422 A CA 1.643 53.717 52.037 0.062 0.000 0.623 422 A CB -0.995 18.025 19.000 0.034 0.000 0.818 422 A HN 0.358 nan 8.150 nan 0.000 0.443 423 G N -1.419 107.426 108.800 0.076 0.000 2.402 423 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.216 423 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.216 423 G C 1.469 176.413 174.900 0.073 0.000 1.162 423 G CA 1.009 46.143 45.100 0.057 0.000 0.777 423 G HN 0.492 nan 8.290 nan 0.000 0.539 424 F N 1.619 121.579 119.950 0.015 0.000 2.095 424 F HA -0.085 4.438 4.527 -0.005 0.000 0.298 424 F C 2.682 178.481 175.800 -0.002 0.000 1.104 424 F CA 2.177 60.202 58.000 0.043 0.000 1.232 424 F CB -0.027 39.009 39.000 0.061 0.000 0.987 424 F HN 0.250 nan 8.300 nan 0.000 0.475 425 E N 0.276 120.528 120.200 0.088 0.000 2.077 425 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 425 E C 2.368 178.890 176.600 -0.131 0.000 0.989 425 E CA 1.161 57.547 56.400 -0.024 0.000 0.800 425 E CB -0.458 29.274 29.700 0.054 0.000 0.746 425 E HN 0.526 nan 8.360 nan 0.000 0.452 426 A N 1.408 124.163 122.820 -0.108 0.000 1.877 426 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 426 A C 2.407 179.843 177.584 -0.247 0.000 1.186 426 A CA 1.755 53.711 52.037 -0.135 0.000 0.620 426 A CB -0.794 18.151 19.000 -0.091 0.000 0.822 426 A HN 0.300 nan 8.150 nan 0.000 0.443 427 A N -0.864 121.739 122.820 -0.361 0.000 1.933 427 A HA -0.126 4.190 4.320 -0.005 0.000 0.218 427 A C 2.247 179.314 177.584 -0.861 0.000 1.175 427 A CA 1.876 53.503 52.037 -0.684 0.000 0.628 427 A CB -0.497 17.994 19.000 -0.849 0.000 0.814 427 A HN 0.478 nan 8.150 nan 0.000 0.444 428 M N -1.182 118.042 119.600 -0.627 0.000 2.132 428 M HA -0.129 4.348 4.480 -0.005 0.000 0.263 428 M C 2.137 178.320 176.300 -0.195 0.000 1.065 428 M CA 1.909 57.001 55.300 -0.347 0.000 1.122 428 M CB -0.766 31.605 32.600 -0.382 0.000 1.365 428 M HN 0.552 nan 8.290 nan 0.000 0.411 429 E N 0.879 120.966 120.200 -0.188 0.000 2.150 429 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 429 E C 1.594 178.126 176.600 -0.113 0.000 0.985 429 E CA 1.428 57.761 56.400 -0.113 0.000 0.814 429 E CB -0.052 29.594 29.700 -0.090 0.000 0.752 429 E HN 0.480 nan 8.360 nan 0.000 0.466 430 E N -0.152 119.947 120.200 -0.169 0.000 2.204 430 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 430 E C 1.932 178.465 176.600 -0.112 0.000 0.989 430 E CA 0.958 57.271 56.400 -0.146 0.000 0.824 430 E CB -0.028 29.558 29.700 -0.191 0.000 0.756 430 E HN 0.348 nan 8.360 nan 0.000 0.477 431 Q N 0.434 120.164 119.800 -0.116 0.000 2.212 431 Q HA -0.055 4.281 4.340 -0.005 0.000 0.199 431 Q C 1.949 177.957 176.000 0.012 0.000 0.950 431 Q CA 0.585 56.383 55.803 -0.008 0.000 0.863 431 Q CB 0.246 29.058 28.738 0.124 0.000 0.944 431 Q HN 0.129 nan 8.270 nan 0.000 0.465 432 R N -0.214 120.284 120.500 -0.003 0.000 2.115 432 R HA -0.073 4.264 4.340 -0.005 0.000 0.230 432 R C 2.205 178.501 176.300 -0.007 0.000 1.111 432 R CA 1.171 57.272 56.100 0.003 0.000 0.976 432 R CB -0.038 30.259 30.300 -0.005 0.000 0.870 432 R HN 0.171 nan 8.270 nan 0.000 0.445 433 R N 0.036 120.523 120.500 -0.021 0.000 2.119 433 R HA 0.030 4.367 4.340 -0.005 0.000 0.222 433 R C 2.253 178.545 176.300 -0.014 0.000 1.088 433 R CA 0.768 56.856 56.100 -0.020 0.000 0.984 433 R CB -0.022 30.260 30.300 -0.031 0.000 0.884 433 R HN 0.147 nan 8.270 nan 0.000 0.447 434 R N 0.249 120.741 120.500 -0.013 0.000 2.092 434 R HA -0.003 4.334 4.340 -0.005 0.000 0.231 434 R C 2.230 178.532 176.300 0.003 0.000 1.119 434 R CA 1.288 57.386 56.100 -0.004 0.000 0.970 434 R CB -0.212 30.088 30.300 0.000 0.000 0.864 434 R HN 0.165 nan 8.270 nan 0.000 0.440 435 A N 0.903 123.728 122.820 0.008 0.000 1.969 435 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 435 A C 2.103 179.690 177.584 0.005 0.000 1.169 435 A CA 1.025 53.068 52.037 0.010 0.000 0.635 435 A CB -0.309 18.701 19.000 0.017 0.000 0.810 435 A HN 0.171 nan 8.150 nan 0.000 0.445 436 R N -0.502 119.999 120.500 0.001 0.000 2.073 436 R HA -0.093 4.244 4.340 -0.005 0.000 0.229 436 R C 2.216 178.515 176.300 -0.002 0.000 1.120 436 R CA 1.436 57.536 56.100 -0.001 0.000 0.967 436 R CB -0.185 30.113 30.300 -0.003 0.000 0.862 436 R HN 0.738 nan 8.270 nan 0.000 0.436 437 E N -0.108 120.090 120.200 -0.003 0.000 2.028 437 E HA -0.179 4.167 4.350 -0.005 0.000 0.191 437 E C 1.759 178.358 176.600 -0.002 0.000 0.988 437 E CA 1.201 57.599 56.400 -0.004 0.000 0.799 437 E CB -0.108 29.588 29.700 -0.006 0.000 0.755 437 E HN 0.404 nan 8.360 nan 0.000 0.447 438 A N 0.492 123.312 122.820 -0.000 0.000 1.933 438 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 438 A C 2.207 179.791 177.584 0.001 0.000 1.175 438 A CA 1.681 53.718 52.037 0.001 0.000 0.628 438 A CB -0.517 18.485 19.000 0.002 0.000 0.814 438 A HN 0.282 nan 8.150 nan 0.000 0.444 439 S N -1.004 114.697 115.700 0.001 0.000 2.743 439 S HA 0.459 4.926 4.470 -0.005 0.000 0.230 439 S C 0.501 175.102 174.600 0.000 0.000 0.950 439 S CA 0.702 58.902 58.200 0.001 0.000 0.976 439 S CB -0.922 62.279 63.200 0.002 0.000 0.779 439 S HN 1.258 nan 8.310 nan 0.000 0.487 440 G N 0.000 108.800 108.800 -0.000 0.000 5.446 440 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 440 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 440 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 440 G HN 0.000 nan 8.290 nan 0.000 0.925