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 1ro7_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKVIIAGNGP SLKEIDYSRL PNDFDVFRCN QFYFEDKYYL GKKCKAVFYN DATA SEQUENCE PSLFFEQYYT LKHLIQNQEY ETELIXCSNY NQAHLENENF VKTFYDYFPD DATA SEQUENCE AHLGYDFFKQ LKDFNAYFKF HEIYFNQRIT SGVYXCAVAI ALGYKEIYLS DATA SEQUENCE GIDFYXXXXS YAFDTKQKNL LKLAPXXXXX XXXXXGHSKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI ELAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFSKN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.769 176.600 0.281 0.000 0.988 2 K CA 0.000 56.373 56.287 0.144 0.000 0.838 2 K CB 0.000 32.592 32.500 0.153 0.000 1.064 3 K N 0.553 121.116 120.400 0.271 0.000 2.107 3 K HA 0.536 -4.852 4.320 -16.180 0.000 0.251 3 K C -0.986 175.750 176.600 0.226 0.000 1.012 3 K CA -0.639 55.832 56.287 0.306 0.000 0.920 3 K CB 1.574 34.250 32.500 0.294 0.000 1.033 3 K HN 0.253 nan 8.250 nan 0.000 0.478 4 V N 2.404 122.353 119.914 0.058 0.000 2.760 4 V HA 0.491 -5.097 4.120 -16.180 0.000 0.309 4 V C -1.460 174.533 176.094 -0.169 0.000 1.077 4 V CA -0.768 61.359 62.300 -0.288 0.000 0.910 4 V CB 1.313 32.437 31.823 -1.166 0.000 1.008 4 V HN 0.620 nan 8.190 nan 0.000 0.424 5 I N 7.307 127.780 120.570 -0.162 0.000 2.321 5 I HA 0.462 -5.076 4.170 -16.180 0.000 0.291 5 I C -0.387 175.637 176.117 -0.155 0.000 0.998 5 I CA -0.379 60.834 61.300 -0.145 0.000 1.227 5 I CB 1.544 39.396 38.000 -0.246 0.000 1.368 5 I HN 0.433 nan 8.210 nan 0.000 0.466 6 I N 6.097 126.580 120.570 -0.145 0.000 2.339 6 I HA 0.488 -5.050 4.170 -16.180 0.000 0.290 6 I C 0.135 176.219 176.117 -0.055 0.000 0.994 6 I CA -0.369 60.867 61.300 -0.106 0.000 1.191 6 I CB 1.601 39.511 38.000 -0.151 0.000 1.343 6 I HN 0.583 nan 8.210 nan 0.000 0.458 7 A N 5.198 128.012 122.820 -0.010 0.000 2.318 7 A HA 0.795 -4.593 4.320 -16.180 0.000 0.317 7 A C 0.148 177.740 177.584 0.014 0.000 1.159 7 A CA -0.432 51.603 52.037 -0.002 0.000 0.799 7 A CB 1.153 20.179 19.000 0.042 0.000 1.194 7 A HN 0.784 nan 8.150 nan 0.000 0.479 8 G N 0.281 109.070 108.800 -0.019 0.000 2.525 8 G HA2 0.407 -5.341 3.960 -16.180 0.000 0.287 8 G HA3 0.407 -5.341 3.960 -16.180 0.000 0.287 8 G C 0.008 174.929 174.900 0.036 0.000 1.350 8 G CA -0.512 44.583 45.100 -0.008 0.000 1.039 8 G HN 0.628 nan 8.290 nan 0.000 0.513 9 N N -0.123 118.616 118.700 0.064 0.000 2.328 9 N HA 0.158 -4.810 4.740 -16.180 0.000 0.247 9 N C 0.895 176.383 175.510 -0.036 0.000 1.165 9 N CA -0.134 52.991 53.050 0.126 0.000 0.873 9 N CB 1.099 39.770 38.487 0.307 0.000 1.125 9 N HN 0.531 nan 8.380 nan 0.000 0.513 10 G N 1.770 110.464 108.800 -0.177 0.000 2.684 10 G HA2 0.097 -5.651 3.960 -16.180 0.000 0.255 10 G HA3 0.097 -5.651 3.960 -16.180 0.000 0.255 10 G C -1.018 173.723 174.900 -0.264 0.000 1.219 10 G CA -0.703 44.201 45.100 -0.327 0.000 0.901 10 G HN -0.028 nan 8.290 nan 0.000 0.548 11 P HA -0.155 nan 4.420 nan 0.000 0.219 11 P C 1.867 179.051 177.300 -0.194 0.000 1.146 11 P CA 1.798 64.774 63.100 -0.207 0.000 0.808 11 P CB 0.006 31.601 31.700 -0.175 0.000 0.779 12 S N -0.362 115.216 115.700 -0.202 0.000 2.469 12 S HA -0.134 -5.372 4.470 -16.180 0.000 0.238 12 S C 1.929 176.406 174.600 -0.205 0.000 0.998 12 S CA 0.677 58.765 58.200 -0.187 0.000 0.957 12 S CB -1.609 61.479 63.200 -0.187 0.000 0.764 12 S HN 0.028 nan 8.310 nan 0.000 0.514 13 L N 1.429 122.525 121.223 -0.211 0.000 2.127 13 L HA 0.026 -5.342 4.340 -16.180 0.000 0.211 13 L C 1.863 178.480 176.870 -0.422 0.000 1.089 13 L CA 1.733 56.443 54.840 -0.217 0.000 0.757 13 L CB -0.525 41.465 42.059 -0.114 0.000 0.899 13 L HN 0.220 nan 8.230 nan 0.000 0.434 14 K N -0.538 119.570 120.400 -0.487 0.000 2.404 14 K HA 0.106 -5.282 4.320 -16.180 0.000 0.194 14 K C 0.359 176.819 176.600 -0.234 0.000 1.023 14 K CA 0.318 56.226 56.287 -0.632 0.000 1.094 14 K CB 0.179 32.422 32.500 -0.430 0.000 0.841 14 K HN 0.407 nan 8.250 nan 0.000 0.523 15 E N 1.090 121.176 120.200 -0.189 0.000 2.989 15 E HA 0.181 -5.177 4.350 -16.180 0.000 0.207 15 E C -0.622 175.885 176.600 -0.155 0.000 0.989 15 E CA -0.183 56.149 56.400 -0.113 0.000 1.186 15 E CB 0.519 30.160 29.700 -0.099 0.000 1.141 15 E HN 0.178 nan 8.360 nan 0.000 0.454 16 I N 1.631 122.055 120.570 -0.244 0.000 2.529 16 I HA -0.003 -5.541 4.170 -16.180 0.000 0.284 16 I C 0.454 176.293 176.117 -0.464 0.000 1.082 16 I CA -0.136 60.893 61.300 -0.452 0.000 1.406 16 I CB 0.516 38.030 38.000 -0.810 0.000 1.405 16 I HN 0.014 nan 8.210 nan 0.000 0.548 17 D N 6.076 126.278 120.400 -0.331 0.000 2.411 17 D HA 0.069 -4.999 4.640 -16.180 0.000 0.225 17 D C 0.438 176.604 176.300 -0.223 0.000 1.156 17 D CA -0.076 53.821 54.000 -0.171 0.000 0.874 17 D CB 0.408 41.150 40.800 -0.097 0.000 1.034 17 D HN 0.314 nan 8.370 nan 0.000 0.502 18 Y N 1.613 121.911 120.300 -0.003 0.000 2.574 18 Y HA -0.080 -5.239 4.550 -16.181 0.000 0.294 18 Y C 2.448 178.342 175.900 -0.010 0.000 1.142 18 Y CA 0.352 58.449 58.100 -0.006 0.000 1.314 18 Y CB 0.120 38.640 38.460 0.099 0.000 0.991 18 Y HN 0.337 nan 8.280 nan 0.000 0.555 19 S N -0.284 115.475 115.700 0.099 0.000 2.474 19 S HA -0.084 -5.322 4.470 -16.180 0.000 0.235 19 S C 1.652 176.248 174.600 -0.006 0.000 0.997 19 S CA 0.790 59.023 58.200 0.054 0.000 0.949 19 S CB -0.143 63.079 63.200 0.038 0.000 0.766 19 S HN 0.465 nan 8.310 nan 0.000 0.517 20 R N 0.256 120.722 120.500 -0.056 0.000 2.359 20 R HA 0.263 -5.105 4.340 -16.180 0.000 0.231 20 R C -0.447 175.744 176.300 -0.182 0.000 0.913 20 R CA -0.249 55.787 56.100 -0.107 0.000 1.075 20 R CB 0.028 30.262 30.300 -0.110 0.000 1.087 20 R HN 0.168 nan 8.270 nan 0.000 0.515 21 L N 3.565 124.683 121.223 -0.175 0.000 2.477 21 L HA 0.136 -5.232 4.340 -16.180 0.000 0.272 21 L C -1.980 174.711 176.870 -0.300 0.000 1.157 21 L CA -1.921 52.734 54.840 -0.308 0.000 0.889 21 L CB 0.337 42.290 42.059 -0.176 0.000 1.158 21 L HN -0.055 nan 8.230 nan 0.000 0.473 22 P HA 0.056 nan 4.420 nan 0.000 0.273 22 P C -1.127 176.147 177.300 -0.043 0.000 1.250 22 P CA -0.385 62.487 63.100 -0.380 0.000 0.793 22 P CB 0.579 31.787 31.700 -0.821 0.000 1.011 23 N N 0.865 119.588 118.700 0.038 0.000 2.479 23 N HA 0.131 -4.837 4.740 -16.180 0.000 0.285 23 N C -0.324 175.276 175.510 0.150 0.000 1.075 23 N CA 0.201 53.325 53.050 0.122 0.000 0.967 23 N CB -0.081 38.445 38.487 0.064 0.000 1.137 23 N HN 0.554 nan 8.380 nan 0.000 0.472 24 D N 0.734 121.198 120.400 0.106 0.000 4.478 24 D HA -0.206 -5.274 4.640 -16.180 0.000 0.238 24 D C -1.454 174.898 176.300 0.086 0.000 1.056 24 D CA 0.899 54.898 54.000 -0.001 0.000 1.245 24 D CB -1.017 39.796 40.800 0.023 0.000 0.794 24 D HN 0.429 nan 8.370 nan 0.000 0.394 25 F N 0.163 120.107 119.950 -0.010 0.000 2.662 25 F HA 0.739 -4.443 4.527 -16.181 0.000 0.312 25 F C -0.599 175.209 175.800 0.013 0.000 1.113 25 F CA -1.236 56.753 58.000 -0.019 0.000 0.951 25 F CB 1.287 40.216 39.000 -0.119 0.000 1.344 25 F HN -0.092 nan 8.300 nan 0.000 0.462 26 D N 0.849 121.376 120.400 0.211 0.000 2.272 26 D HA 0.642 -4.426 4.640 -16.180 0.000 0.247 26 D C -1.036 175.392 176.300 0.212 0.000 0.990 26 D CA -0.328 53.765 54.000 0.156 0.000 0.931 26 D CB 2.681 43.592 40.800 0.184 0.000 1.195 26 D HN 0.442 nan 8.370 nan 0.000 0.477 27 V N 1.853 121.912 119.914 0.241 0.000 2.540 27 V HA 0.370 -5.218 4.120 -16.180 0.000 0.302 27 V C -0.843 175.480 176.094 0.382 0.000 1.035 27 V CA -0.759 61.688 62.300 0.245 0.000 0.873 27 V CB 1.434 33.404 31.823 0.245 0.000 0.992 27 V HN 0.323 nan 8.190 nan 0.000 0.428 28 F N 4.831 124.762 119.950 -0.032 0.000 2.444 28 F HA 0.740 -4.438 4.527 -16.175 0.000 0.342 28 F C 0.442 176.195 175.800 -0.078 0.000 1.121 28 F CA -0.958 57.031 58.000 -0.018 0.000 0.997 28 F CB 1.629 40.594 39.000 -0.059 0.000 1.130 28 F HN 0.321 nan 8.300 nan 0.000 0.454 29 R N 1.925 122.415 120.500 -0.017 0.000 2.892 29 R HA 0.784 -4.584 4.340 -16.180 0.000 0.265 29 R C -0.902 175.326 176.300 -0.121 0.000 1.025 29 R CA -0.612 55.377 56.100 -0.186 0.000 0.982 29 R CB 1.600 31.476 30.300 -0.707 0.000 1.185 29 R HN 0.786 nan 8.270 nan 0.000 0.484 30 C N -0.510 118.812 119.300 0.036 0.000 3.090 30 C HA 0.605 -4.643 4.460 -16.180 0.000 0.305 30 C C 0.402 175.591 174.990 0.332 0.000 1.292 30 C CA -0.808 58.297 59.018 0.144 0.000 1.482 30 C CB 1.287 29.089 27.740 0.104 0.000 1.897 30 C HN 0.948 nan 8.230 nan 0.000 0.469 31 N N 0.944 119.867 118.700 0.371 0.000 1.150 31 N HA -0.282 -5.250 4.740 -16.180 0.000 0.130 31 N C 0.123 175.767 175.510 0.223 0.000 0.650 31 N CA 1.932 55.210 53.050 0.379 0.000 0.910 31 N CB -0.922 37.672 38.487 0.179 0.000 1.255 31 N HN 0.982 nan 8.380 nan 0.000 0.537 32 Q N 1.668 121.314 119.800 -0.256 0.000 2.404 32 Q HA 0.218 -5.150 4.340 -16.180 0.000 0.272 32 Q C 1.222 176.669 176.000 -0.922 0.000 0.939 32 Q CA -0.011 55.138 55.803 -1.089 0.000 0.945 32 Q CB -1.100 26.547 28.738 -1.819 0.000 1.195 32 Q HN 0.562 nan 8.270 nan 0.000 0.415 33 F N -1.245 118.534 119.950 -0.284 0.000 2.161 33 F HA -0.277 -5.458 4.527 -16.180 0.000 0.300 33 F C 1.491 177.210 175.800 -0.135 0.000 1.089 33 F CA 0.763 58.710 58.000 -0.088 0.000 1.282 33 F CB -0.961 38.056 39.000 0.028 0.000 1.010 33 F HN 0.311 nan 8.300 nan 0.000 0.485 34 Y N -1.750 117.918 120.300 -1.053 0.000 2.574 34 Y HA 0.050 -5.099 4.550 -16.166 0.000 0.294 34 Y C 1.743 177.619 175.900 -0.040 0.000 1.142 34 Y CA -0.276 57.504 58.100 -0.532 0.000 1.314 34 Y CB -2.158 35.915 38.460 -0.646 0.000 0.991 34 Y HN 0.182 nan 8.280 nan 0.000 0.555 35 F N 2.368 121.770 119.950 -0.912 0.000 2.451 35 F HA -0.077 -5.265 4.527 -16.191 0.000 0.299 35 F C 1.353 176.796 175.800 -0.596 0.000 1.101 35 F CA -0.051 57.395 58.000 -0.924 0.000 1.436 35 F CB -0.139 37.745 39.000 -1.860 0.000 1.074 35 F HN 0.205 nan 8.300 nan 0.000 0.553 36 E N 1.873 121.951 120.200 -0.202 0.000 2.502 36 E HA -0.141 -5.499 4.350 -16.180 0.000 0.261 36 E C 0.264 176.838 176.600 -0.044 0.000 0.974 36 E CA 0.362 56.876 56.400 0.190 0.000 0.936 36 E CB 0.368 30.303 29.700 0.391 0.000 0.926 36 E HN 0.365 nan 8.360 nan 0.000 0.459 37 D N 3.122 123.569 120.400 0.080 0.000 2.347 37 D HA -0.039 -5.107 4.640 -16.180 0.000 0.213 37 D C -0.094 175.946 176.300 -0.434 0.000 0.985 37 D CA 0.592 54.508 54.000 -0.141 0.000 0.879 37 D CB 0.222 41.102 40.800 0.133 0.000 0.919 37 D HN 0.360 nan 8.370 nan 0.000 0.526 38 K N -0.865 119.193 120.400 -0.569 0.000 2.509 38 K HA 0.275 -5.113 4.320 -16.180 0.000 0.266 38 K C -1.253 174.890 176.600 -0.761 0.000 0.987 38 K CA -0.859 54.983 56.287 -0.743 0.000 0.868 38 K CB 1.470 33.484 32.500 -0.810 0.000 1.421 38 K HN -0.156 nan 8.250 nan 0.000 0.444 39 Y N 1.875 121.965 120.300 -0.350 0.000 2.667 39 Y HA 0.045 -5.115 4.550 -16.184 0.000 0.340 39 Y C 0.481 176.419 175.900 0.064 0.000 1.303 39 Y CA -0.161 57.887 58.100 -0.088 0.000 1.769 39 Y CB -0.382 38.041 38.460 -0.062 0.000 1.804 39 Y HN 0.579 nan 8.280 nan 0.000 0.451 40 Y N 0.157 120.688 120.300 0.386 0.000 2.298 40 Y HA -0.212 -5.370 4.550 -16.181 0.000 0.287 40 Y C 1.349 177.528 175.900 0.465 0.000 1.164 40 Y CA 1.288 59.645 58.100 0.429 0.000 1.229 40 Y CB -0.180 38.476 38.460 0.328 0.000 0.977 40 Y HN 0.449 nan 8.280 nan 0.000 0.538 41 L N -1.127 120.422 121.223 0.543 0.000 3.358 41 L HA 0.422 -4.946 4.340 -16.180 0.000 0.301 41 L C 0.634 177.795 176.870 0.485 0.000 1.276 41 L CA -0.009 55.043 54.840 0.354 0.000 1.028 41 L CB 0.341 42.548 42.059 0.246 0.000 1.421 41 L HN 0.220 nan 8.230 nan 0.000 0.604 42 G N 0.695 109.857 108.800 0.603 0.000 2.756 42 G HA2 -0.238 -5.986 3.960 -16.180 0.000 0.678 42 G HA3 -0.238 -5.986 3.960 -16.180 0.000 0.678 42 G C 0.093 175.109 174.900 0.193 0.000 1.349 42 G CA -0.258 45.065 45.100 0.371 0.000 0.847 42 G HN 0.247 nan 8.290 nan 0.000 0.548 43 K N -0.359 119.951 120.400 -0.150 0.000 2.361 43 K HA 0.094 -5.294 4.320 -16.180 0.000 0.196 43 K C 1.056 177.725 176.600 0.115 0.000 1.039 43 K CA 0.775 56.925 56.287 -0.229 0.000 1.001 43 K CB 0.209 32.351 32.500 -0.596 0.000 0.795 43 K HN 0.323 nan 8.250 nan 0.000 0.495 44 K N 1.739 122.195 120.400 0.094 0.000 2.262 44 K HA 0.144 -5.245 4.320 -16.180 0.000 0.282 44 K C -1.287 175.394 176.600 0.135 0.000 1.066 44 K CA -0.296 56.051 56.287 0.101 0.000 0.901 44 K CB 0.501 33.024 32.500 0.038 0.000 1.089 44 K HN 0.001 nan 8.250 nan 0.000 0.476 45 C N 4.553 123.924 119.300 0.117 0.000 2.376 45 C HA 0.369 -4.879 4.460 -16.180 0.000 0.335 45 C C 1.264 176.296 174.990 0.070 0.000 1.229 45 C CA -0.903 58.160 59.018 0.074 0.000 1.867 45 C CB 1.383 29.092 27.740 -0.051 0.000 2.319 45 C HN 0.977 nan 8.230 nan 0.000 0.515 46 K N 1.647 122.125 120.400 0.129 0.000 2.116 46 K HA 0.323 -5.065 4.320 -16.180 0.000 0.203 46 K C 0.439 177.038 176.600 -0.003 0.000 1.052 46 K CA 1.279 57.651 56.287 0.142 0.000 0.952 46 K CB 0.095 32.797 32.500 0.335 0.000 0.729 46 K HN 0.889 nan 8.250 nan 0.000 0.446 47 A N -0.180 122.566 122.820 -0.123 0.000 2.574 47 A HA 0.575 -4.814 4.320 -16.180 0.000 0.297 47 A C -1.447 175.928 177.584 -0.348 0.000 1.062 47 A CA -0.435 51.364 52.037 -0.396 0.000 0.686 47 A CB 1.553 20.028 19.000 -0.875 0.000 1.285 47 A HN 0.224 nan 8.150 nan 0.000 0.403 48 V N -1.208 118.449 119.914 -0.428 0.000 2.656 48 V HA 0.936 -4.652 4.120 -16.180 0.000 0.307 48 V C -1.261 174.499 176.094 -0.557 0.000 1.051 48 V CA -0.874 61.160 62.300 -0.443 0.000 0.893 48 V CB 1.195 32.705 31.823 -0.522 0.000 0.999 48 V HN 0.664 nan 8.190 nan 0.000 0.426 49 F N 3.647 123.280 119.950 -0.529 0.000 2.482 49 F HA 0.790 -4.391 4.527 -16.179 0.000 0.331 49 F C -0.376 175.217 175.800 -0.345 0.000 1.115 49 F CA -0.875 56.923 58.000 -0.337 0.000 0.955 49 F CB 1.826 40.740 39.000 -0.144 0.000 1.136 49 F HN 0.521 nan 8.300 nan 0.000 0.452 50 Y N 1.335 121.810 120.300 0.292 0.000 2.477 50 Y HA 0.369 -4.772 4.550 -16.152 0.000 0.347 50 Y C 0.014 176.062 175.900 0.245 0.000 0.981 50 Y CA -1.478 56.771 58.100 0.247 0.000 1.033 50 Y CB 1.546 40.109 38.460 0.171 0.000 1.245 50 Y HN 0.450 nan 8.280 nan 0.000 0.455 51 N N 3.612 122.503 118.700 0.318 0.000 2.482 51 N HA 0.090 -4.878 4.740 -16.180 0.000 0.260 51 N C -1.945 173.669 175.510 0.174 0.000 1.236 51 N CA -1.595 51.552 53.050 0.162 0.000 0.938 51 N CB 0.862 39.420 38.487 0.118 0.000 1.128 51 N HN 0.372 nan 8.380 nan 0.000 0.448 52 P HA -0.157 nan 4.420 nan 0.000 0.216 52 P C 1.323 178.486 177.300 -0.230 0.000 1.150 52 P CA 1.538 64.514 63.100 -0.206 0.000 0.837 52 P CB 0.133 31.649 31.700 -0.306 0.000 0.786 53 S N -0.925 114.726 115.700 -0.082 0.000 2.402 53 S HA -0.136 -5.375 4.470 -16.180 0.000 0.233 53 S C 1.452 176.083 174.600 0.052 0.000 1.030 53 S CA 1.289 59.474 58.200 -0.026 0.000 1.003 53 S CB -1.234 61.977 63.200 0.019 0.000 0.813 53 S HN 0.142 nan 8.310 nan 0.000 0.477 54 L N -0.701 120.576 121.223 0.090 0.000 3.229 54 L HA 0.446 -4.922 4.340 -16.180 0.000 0.286 54 L C 1.209 178.128 176.870 0.082 0.000 1.239 54 L CA -0.194 54.708 54.840 0.103 0.000 1.035 54 L CB -0.019 42.081 42.059 0.068 0.000 1.408 54 L HN 0.165 nan 8.230 nan 0.000 0.593 55 F N 1.046 121.014 119.950 0.029 0.000 2.126 55 F HA -0.301 -5.470 4.527 -16.161 0.000 0.299 55 F C 2.177 177.971 175.800 -0.011 0.000 1.096 55 F CA 1.967 59.994 58.000 0.045 0.000 1.255 55 F CB -0.111 39.022 39.000 0.222 0.000 0.997 55 F HN 0.113 nan 8.300 nan 0.000 0.479 56 F N 1.041 121.013 119.950 0.037 0.000 2.065 56 F HA -0.310 -5.367 4.527 -15.973 0.000 0.298 56 F C 2.153 177.838 175.800 -0.192 0.000 1.112 56 F CA 2.084 59.974 58.000 -0.184 0.000 1.212 56 F CB -0.207 38.595 39.000 -0.330 0.000 0.975 56 F HN -0.026 nan 8.300 nan 0.000 0.476 57 E N -0.123 119.953 120.200 -0.207 0.000 2.107 57 E HA -0.177 -5.535 4.350 -16.180 0.000 0.191 57 E C 2.133 178.576 176.600 -0.262 0.000 0.982 57 E CA 0.945 57.196 56.400 -0.249 0.000 0.809 57 E CB -0.262 29.407 29.700 -0.051 0.000 0.756 57 E HN 0.443 nan 8.360 nan 0.000 0.459 58 Q N -0.543 119.003 119.800 -0.422 0.000 2.119 58 Q HA -0.156 -5.524 4.340 -16.180 0.000 0.201 58 Q C 1.956 177.484 176.000 -0.788 0.000 0.972 58 Q CA 1.092 56.427 55.803 -0.780 0.000 0.847 58 Q CB -0.344 27.532 28.738 -1.437 0.000 0.903 58 Q HN 0.429 nan 8.270 nan 0.000 0.433 59 Y N 0.314 120.128 120.300 -0.810 0.000 2.145 59 Y HA -0.303 -5.491 4.550 -16.230 0.000 0.286 59 Y C 2.261 178.031 175.900 -0.217 0.000 1.145 59 Y CA 1.692 59.465 58.100 -0.545 0.000 1.148 59 Y CB -0.557 37.562 38.460 -0.568 0.000 0.981 59 Y HN 0.155 nan 8.280 nan 0.000 0.507 60 Y N 0.239 120.407 120.300 -0.220 0.000 2.081 60 Y HA -0.348 4.139 4.550 -0.104 0.000 0.280 60 Y C 2.420 178.255 175.900 -0.108 0.000 1.163 60 Y CA 2.190 60.190 58.100 -0.167 0.000 1.135 60 Y CB -0.462 37.824 38.460 -0.290 0.000 0.970 60 Y HN 0.103 nan 8.280 nan 0.000 0.498 61 T N 1.287 115.682 114.554 -0.265 0.000 2.746 61 T HA -0.230 -5.588 4.350 -16.180 0.000 0.267 61 T C 1.695 176.179 174.700 -0.360 0.000 1.039 61 T CA 1.424 63.281 62.100 -0.405 0.000 1.142 61 T CB -0.627 67.973 68.868 -0.446 0.000 0.866 61 T HN 0.319 nan 8.240 nan 0.000 0.444 62 L N 1.373 122.379 121.223 -0.363 0.000 2.042 62 L HA -0.097 -5.465 4.340 -16.180 0.000 0.210 62 L C 2.124 178.870 176.870 -0.207 0.000 1.076 62 L CA 1.834 56.527 54.840 -0.245 0.000 0.749 62 L CB -0.518 41.450 42.059 -0.152 0.000 0.893 62 L HN -0.041 nan 8.230 nan 0.000 0.432 63 K N -0.771 119.460 120.400 -0.281 0.000 2.103 63 K HA -0.197 -5.585 4.320 -16.180 0.000 0.207 63 K C 2.100 178.552 176.600 -0.247 0.000 1.048 63 K CA 1.827 57.953 56.287 -0.269 0.000 0.930 63 K CB -0.709 31.610 32.500 -0.301 0.000 0.716 63 K HN 0.532 nan 8.250 nan 0.000 0.444 64 H N 0.634 119.533 119.070 -0.285 0.000 2.363 64 H HA 0.063 -5.178 4.556 -16.328 0.000 0.301 64 H C 2.127 177.362 175.328 -0.154 0.000 1.074 64 H CA 1.087 56.990 56.048 -0.242 0.000 1.354 64 H CB -0.239 29.324 29.762 -0.331 0.000 1.397 64 H HN -0.011 nan 8.280 nan 0.000 0.516 65 L N -0.092 121.111 121.223 -0.033 0.000 2.042 65 L HA -0.187 -5.555 4.340 -16.180 0.000 0.210 65 L C 2.081 178.996 176.870 0.075 0.000 1.076 65 L CA 1.221 56.082 54.840 0.036 0.000 0.749 65 L CB -0.421 41.657 42.059 0.032 0.000 0.893 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 I N -0.730 119.854 120.570 0.022 0.000 2.202 66 I HA -0.277 -5.815 4.170 -16.180 0.000 0.242 66 I C 2.678 178.789 176.117 -0.010 0.000 1.091 66 I CA 1.019 62.332 61.300 0.021 0.000 1.368 66 I CB -0.232 37.760 38.000 -0.013 0.000 1.058 66 I HN 0.272 nan 8.210 nan 0.000 0.410 67 Q N 1.545 121.312 119.800 -0.054 0.000 2.135 67 Q HA -0.211 -5.579 4.340 -16.180 0.000 0.204 67 Q C 1.654 177.635 176.000 -0.032 0.000 0.981 67 Q CA 1.866 57.630 55.803 -0.064 0.000 0.856 67 Q CB -0.231 28.432 28.738 -0.126 0.000 0.902 67 Q HN 0.377 nan 8.270 nan 0.000 0.425 68 N N 0.141 118.835 118.700 -0.011 0.000 2.550 68 N HA -0.033 -5.001 4.740 -16.180 0.000 0.186 68 N C -0.496 175.025 175.510 0.017 0.000 1.110 68 N CA 0.620 53.676 53.050 0.010 0.000 0.912 68 N CB 0.228 38.734 38.487 0.031 0.000 0.968 68 N HN 0.274 nan 8.380 nan 0.000 0.448 69 Q N -1.332 118.477 119.800 0.015 0.000 2.494 69 Q HA -0.268 -5.636 4.340 -16.180 0.000 0.266 69 Q C 0.118 176.119 176.000 0.002 0.000 1.053 69 Q CA 0.640 56.446 55.803 0.004 0.000 1.029 69 Q CB -1.608 27.121 28.738 -0.015 0.000 1.423 69 Q HN 0.570 nan 8.270 nan 0.000 0.516 70 E N -0.995 119.238 120.200 0.056 0.000 2.170 70 E HA -0.003 -5.361 4.350 -16.180 0.000 0.191 70 E C -0.114 176.401 176.600 -0.142 0.000 0.981 70 E CA 0.982 57.409 56.400 0.045 0.000 0.830 70 E CB 0.349 30.161 29.700 0.187 0.000 0.775 70 E HN 0.333 nan 8.360 nan 0.000 0.470 71 Y N -0.594 119.792 120.300 0.144 0.000 2.670 71 Y HA 0.226 -4.934 4.550 -16.182 0.000 0.334 71 Y C -0.906 175.044 175.900 0.084 0.000 1.185 71 Y CA -1.265 56.927 58.100 0.154 0.000 1.053 71 Y CB 1.756 40.408 38.460 0.320 0.000 1.298 71 Y HN -0.169 nan 8.280 nan 0.000 0.459 72 E N -0.369 119.988 120.200 0.262 0.000 2.356 72 E HA 0.686 -4.672 4.350 -16.180 0.000 0.275 72 E C -1.647 175.027 176.600 0.124 0.000 0.904 72 E CA -1.076 55.407 56.400 0.140 0.000 0.757 72 E CB 2.865 32.607 29.700 0.070 0.000 1.232 72 E HN 0.443 nan 8.360 nan 0.000 0.442 73 T N 0.178 114.779 114.554 0.078 0.000 2.923 73 T HA 0.153 -5.205 4.350 -16.180 0.000 0.311 73 T C -0.074 174.647 174.700 0.036 0.000 1.183 73 T CA -0.458 61.665 62.100 0.039 0.000 1.020 73 T CB 1.987 70.854 68.868 -0.002 0.000 1.165 73 T HN 0.720 nan 8.240 nan 0.000 0.482 74 E N 2.708 122.925 120.200 0.028 0.000 2.086 74 E HA 0.214 -5.144 4.350 -16.180 0.000 0.190 74 E C -0.021 176.607 176.600 0.046 0.000 0.975 74 E CA 0.544 56.969 56.400 0.043 0.000 0.813 74 E CB 0.270 29.999 29.700 0.047 0.000 0.768 74 E HN 0.565 nan 8.360 nan 0.000 0.457 75 L N 1.302 122.518 121.223 -0.012 0.000 2.342 75 L HA 0.525 -4.843 4.340 -16.180 0.000 0.271 75 L C -0.127 176.707 176.870 -0.060 0.000 1.008 75 L CA -0.803 54.025 54.840 -0.019 0.000 0.818 75 L CB 1.988 43.947 42.059 -0.167 0.000 1.296 75 L HN 0.021 nan 8.230 nan 0.000 0.427 79 S N 6.117 121.742 115.700 -0.125 0.000 3.900 79 S HA 0.173 -5.065 4.470 -16.180 0.000 0.248 79 S C 0.389 174.591 174.600 -0.664 0.000 1.310 79 S CA -0.162 57.652 58.200 -0.644 0.000 0.915 79 S CB -0.686 62.009 63.200 -0.842 0.000 1.588 79 S HN 0.831 nan 8.310 nan 0.000 0.472 80 N N 1.031 119.487 118.700 -0.407 0.000 2.477 80 N HA 0.266 -4.702 4.740 -16.180 0.000 0.284 80 N C -0.653 174.547 175.510 -0.517 0.000 1.182 80 N CA -0.705 52.137 53.050 -0.348 0.000 0.949 80 N CB 0.655 39.042 38.487 -0.168 0.000 1.204 80 N HN 0.268 nan 8.380 nan 0.000 0.526 81 Y N -1.436 118.673 120.300 -0.317 0.000 2.563 81 Y HA 0.271 -4.887 4.550 -16.179 0.000 0.250 81 Y C -0.238 175.124 175.900 -0.896 0.000 1.126 81 Y CA -0.523 57.250 58.100 -0.544 0.000 1.231 81 Y CB 0.148 38.431 38.460 -0.295 0.000 1.288 81 Y HN 0.468 nan 8.280 nan 0.000 0.537 82 N N 1.748 120.118 118.700 -0.550 0.000 2.746 82 N HA -0.169 -5.137 4.740 -16.180 0.000 0.250 82 N C -1.316 174.085 175.510 -0.183 0.000 1.055 82 N CA 0.648 53.457 53.050 -0.401 0.000 0.699 82 N CB -0.794 37.335 38.487 -0.596 0.000 0.919 82 N HN 0.271 nan 8.380 nan 0.000 0.548 83 Q N -0.936 118.787 119.800 -0.127 0.000 2.292 83 Q HA 0.582 -4.786 4.340 -16.180 0.000 0.270 83 Q C 0.760 176.687 176.000 -0.121 0.000 1.024 83 Q CA 0.028 55.763 55.803 -0.113 0.000 0.768 83 Q CB 1.595 30.179 28.738 -0.256 0.000 1.250 83 Q HN 0.251 nan 8.270 nan 0.000 0.447 84 A N 2.565 125.385 122.820 -0.001 0.000 1.978 84 A HA -0.215 -5.603 4.320 -16.180 0.000 0.220 84 A C 1.315 178.915 177.584 0.028 0.000 1.170 84 A CA 1.892 53.943 52.037 0.024 0.000 0.636 84 A CB -0.558 18.476 19.000 0.057 0.000 0.810 84 A HN 0.781 nan 8.150 nan 0.000 0.448 85 H N -1.486 117.566 119.070 -0.031 0.000 2.539 85 H HA 0.273 -4.878 4.556 -16.179 0.000 0.267 85 H C 1.355 176.668 175.328 -0.025 0.000 0.982 85 H CA 0.762 56.787 56.048 -0.039 0.000 1.146 85 H CB -0.366 29.358 29.762 -0.064 0.000 1.382 85 H HN 0.479 nan 8.280 nan 0.000 0.577 86 L N 0.365 121.372 121.223 -0.360 0.000 2.537 86 L HA 0.193 -5.175 4.340 -16.180 0.000 0.224 86 L C 0.620 177.438 176.870 -0.087 0.000 1.065 86 L CA 0.217 54.927 54.840 -0.216 0.000 0.860 86 L CB 0.337 42.254 42.059 -0.236 0.000 1.086 86 L HN 0.239 nan 8.230 nan 0.000 0.482 87 E N -0.319 119.833 120.200 -0.081 0.000 2.430 87 E HA 0.131 -5.227 4.350 -16.180 0.000 0.279 87 E C -1.285 175.295 176.600 -0.033 0.000 1.003 87 E CA -0.768 55.594 56.400 -0.064 0.000 0.801 87 E CB 1.343 31.013 29.700 -0.050 0.000 1.313 87 E HN -0.118 nan 8.360 nan 0.000 0.459 88 N N 1.024 119.702 118.700 -0.036 0.000 2.468 88 N HA -0.028 -4.996 4.740 -16.180 0.000 0.265 88 N C 0.436 175.999 175.510 0.088 0.000 1.199 88 N CA 0.451 53.510 53.050 0.014 0.000 0.928 88 N CB 0.850 39.335 38.487 -0.003 0.000 1.059 88 N HN 0.500 nan 8.380 nan 0.000 0.467 89 E N 2.739 122.966 120.200 0.046 0.000 2.051 89 E HA -0.205 -5.563 4.350 -16.180 0.000 0.192 89 E C 1.305 177.937 176.600 0.053 0.000 0.991 89 E CA 0.879 57.307 56.400 0.047 0.000 0.799 89 E CB -0.002 29.712 29.700 0.023 0.000 0.748 89 E HN 0.654 nan 8.360 nan 0.000 0.449 90 N N 0.275 118.990 118.700 0.026 0.000 2.223 90 N HA -0.163 -5.131 4.740 -16.180 0.000 0.185 90 N C 1.808 177.314 175.510 -0.007 0.000 1.016 90 N CA 0.619 53.664 53.050 -0.009 0.000 0.863 90 N CB -0.044 38.405 38.487 -0.063 0.000 0.983 90 N HN 0.080 nan 8.380 nan 0.000 0.429 91 F N 1.688 121.568 119.950 -0.117 0.000 2.095 91 F HA -0.176 -5.365 4.527 -16.193 0.000 0.298 91 F C 2.142 177.981 175.800 0.065 0.000 1.104 91 F CA 1.214 59.170 58.000 -0.074 0.000 1.232 91 F CB -0.459 38.530 39.000 -0.018 0.000 0.987 91 F HN -0.196 nan 8.300 nan 0.000 0.475 92 V N 1.015 120.991 119.914 0.104 0.000 2.358 92 V HA -0.283 -5.871 4.120 -16.180 0.000 0.246 92 V C 2.509 178.601 176.094 -0.004 0.000 1.047 92 V CA 2.201 64.490 62.300 -0.019 0.000 1.035 92 V CB -0.805 31.048 31.823 0.051 0.000 0.658 92 V HN 0.355 nan 8.190 nan 0.000 0.452 93 K N 0.624 121.042 120.400 0.029 0.000 2.032 93 K HA -0.220 -5.608 4.320 -16.180 0.000 0.209 93 K C 1.927 178.570 176.600 0.072 0.000 1.048 93 K CA 2.134 58.453 56.287 0.052 0.000 0.927 93 K CB -0.245 32.278 32.500 0.038 0.000 0.712 93 K HN 0.652 nan 8.250 nan 0.000 0.441 94 T N -2.060 112.520 114.554 0.043 0.000 3.086 94 T HA 0.026 -5.332 4.350 -16.180 0.000 0.250 94 T C 1.330 176.099 174.700 0.115 0.000 1.074 94 T CA -0.373 61.790 62.100 0.105 0.000 0.988 94 T CB -0.281 68.687 68.868 0.167 0.000 0.988 94 T HN 0.218 nan 8.240 nan 0.000 0.530 95 F N 2.251 122.086 119.950 -0.192 0.000 2.045 95 F HA -0.228 -5.405 4.527 -16.173 0.000 0.297 95 F C 1.735 177.428 175.800 -0.179 0.000 1.114 95 F CA 1.625 59.430 58.000 -0.325 0.000 1.207 95 F CB -0.577 38.047 39.000 -0.627 0.000 0.964 95 F HN 0.215 nan 8.300 nan 0.000 0.486 96 Y N 0.022 120.397 120.300 0.125 0.000 2.483 96 Y HA -0.194 -5.350 4.550 -16.176 0.000 0.291 96 Y C 2.094 177.928 175.900 -0.110 0.000 1.143 96 Y CA 1.123 59.227 58.100 0.008 0.000 1.289 96 Y CB -0.426 38.084 38.460 0.083 0.000 0.983 96 Y HN 0.146 nan 8.280 nan 0.000 0.556 97 D N -2.063 118.329 120.400 -0.012 0.000 2.346 97 D HA -0.067 -5.135 4.640 -16.180 0.000 0.206 97 D C 1.120 177.170 176.300 -0.417 0.000 1.001 97 D CA 0.879 54.779 54.000 -0.167 0.000 0.871 97 D CB -0.028 40.673 40.800 -0.166 0.000 0.943 97 D HN 0.386 nan 8.370 nan 0.000 0.518 98 Y N -0.847 119.172 120.300 -0.468 0.000 2.503 98 Y HA 0.164 -5.001 4.550 -16.192 0.000 0.277 98 Y C 0.530 175.706 175.900 -1.207 0.000 1.102 98 Y CA 0.370 57.985 58.100 -0.808 0.000 1.261 98 Y CB 0.431 38.316 38.460 -0.959 0.000 1.096 98 Y HN -0.199 nan 8.280 nan 0.000 0.546 99 F N -0.521 119.182 119.950 -0.412 0.000 2.622 99 F HA 0.367 -4.838 4.527 -16.220 0.000 0.338 99 F C -2.148 173.464 175.800 -0.313 0.000 1.334 99 F CA -2.209 55.459 58.000 -0.553 0.000 1.179 99 F CB 0.889 39.308 39.000 -0.967 0.000 1.471 99 F HN -0.144 nan 8.300 nan 0.000 0.576 100 P HA -0.192 nan 4.420 nan 0.000 0.218 100 P C 0.860 178.234 177.300 0.123 0.000 1.146 100 P CA 1.486 64.624 63.100 0.063 0.000 0.813 100 P CB 0.132 31.848 31.700 0.026 0.000 0.778 101 D N -2.132 118.369 120.400 0.169 0.000 2.368 101 D HA 0.239 -4.829 4.640 -16.180 0.000 0.218 101 D C 0.490 176.931 176.300 0.235 0.000 1.112 101 D CA -0.343 53.772 54.000 0.191 0.000 0.834 101 D CB -0.282 40.647 40.800 0.214 0.000 0.953 101 D HN 0.039 nan 8.370 nan 0.000 0.505 102 A N -0.260 122.704 122.820 0.240 0.000 2.312 102 A HA 0.746 -4.642 4.320 -16.180 0.000 0.310 102 A C -1.064 176.693 177.584 0.288 0.000 1.139 102 A CA -0.693 51.560 52.037 0.360 0.000 0.886 102 A CB 0.950 20.249 19.000 0.499 0.000 1.350 102 A HN 0.265 nan 8.150 nan 0.000 0.479 103 H N -1.363 117.999 119.070 0.487 0.000 2.768 103 H HA 0.535 -4.617 4.556 -16.180 0.000 0.371 103 H C -1.300 174.020 175.328 -0.013 0.000 1.151 103 H CA -0.605 55.695 56.048 0.420 0.000 1.165 103 H CB 1.392 31.434 29.762 0.468 0.000 1.722 103 H HN 0.407 nan 8.280 nan 0.000 0.543 104 L N 2.132 123.323 121.223 -0.053 0.000 2.313 104 L HA 0.246 -5.122 4.340 -16.180 0.000 0.282 104 L C 1.569 178.528 176.870 0.148 0.000 1.092 104 L CA 0.477 55.108 54.840 -0.348 0.000 0.831 104 L CB 0.690 42.564 42.059 -0.308 0.000 1.159 104 L HN 1.026 nan 8.230 nan 0.000 0.442 105 G N 3.218 112.121 108.800 0.172 0.000 2.448 105 G HA2 -0.317 -6.065 3.960 -16.180 0.000 0.219 105 G HA3 -0.317 -6.065 3.960 -16.180 0.000 0.219 105 G C 1.362 176.560 174.900 0.496 0.000 1.127 105 G CA 0.602 45.979 45.100 0.463 0.000 0.766 105 G HN 0.737 nan 8.290 nan 0.000 0.552 106 Y N 1.276 121.688 120.300 0.187 0.000 2.333 106 Y HA -0.127 -5.285 4.550 -16.181 0.000 0.290 106 Y C 2.263 178.247 175.900 0.141 0.000 1.144 106 Y CA 1.141 59.330 58.100 0.149 0.000 1.228 106 Y CB 0.184 38.673 38.460 0.049 0.000 0.985 106 Y HN 0.170 nan 8.280 nan 0.000 0.542 107 D N -0.300 120.140 120.400 0.068 0.000 2.221 107 D HA -0.188 -5.256 4.640 -16.180 0.000 0.204 107 D C 1.412 177.426 176.300 -0.477 0.000 0.982 107 D CA 1.595 55.449 54.000 -0.244 0.000 0.857 107 D CB -0.278 40.308 40.800 -0.357 0.000 0.934 107 D HN 0.415 nan 8.370 nan 0.000 0.475 108 F N -1.425 118.553 119.950 0.048 0.000 2.453 108 F HA 0.141 -5.041 4.527 -16.182 0.000 0.284 108 F C 1.910 177.699 175.800 -0.017 0.000 1.065 108 F CA -0.398 57.613 58.000 0.019 0.000 1.411 108 F CB -0.635 38.400 39.000 0.060 0.000 1.131 108 F HN -0.182 nan 8.300 nan 0.000 0.582 109 F N 2.813 122.775 119.950 0.019 0.000 2.120 109 F HA -0.255 -5.435 4.527 -16.179 0.000 0.300 109 F C 2.486 178.200 175.800 -0.142 0.000 1.095 109 F CA 1.994 59.931 58.000 -0.106 0.000 1.249 109 F CB -0.407 38.483 39.000 -0.184 0.000 0.995 109 F HN -0.052 nan 8.300 nan 0.000 0.480 110 K N -0.065 120.239 120.400 -0.160 0.000 2.442 110 K HA -0.153 -5.541 4.320 -16.180 0.000 0.198 110 K C 1.605 178.127 176.600 -0.131 0.000 1.042 110 K CA 1.310 57.430 56.287 -0.277 0.000 0.958 110 K CB -0.570 31.515 32.500 -0.692 0.000 0.766 110 K HN 0.438 nan 8.250 nan 0.000 0.474 111 Q N 0.794 120.526 119.800 -0.114 0.000 2.291 111 Q HA 0.053 -5.315 4.340 -16.180 0.000 0.205 111 Q C 0.318 176.284 176.000 -0.058 0.000 0.970 111 Q CA 0.574 56.336 55.803 -0.069 0.000 0.876 111 Q CB 0.022 28.731 28.738 -0.049 0.000 0.935 111 Q HN 0.383 nan 8.270 nan 0.000 0.455 112 L N 1.690 122.844 121.223 -0.114 0.000 2.397 112 L HA 0.173 -5.196 4.340 -16.180 0.000 0.263 112 L C 1.288 178.241 176.870 0.139 0.000 1.136 112 L CA -0.237 54.558 54.840 -0.076 0.000 1.019 112 L CB 0.241 42.094 42.059 -0.342 0.000 1.352 112 L HN 0.077 nan 8.230 nan 0.000 0.420 113 K N 1.081 121.590 120.400 0.182 0.000 2.044 113 K HA -0.223 -5.611 4.320 -16.180 0.000 0.210 113 K C 1.117 177.889 176.600 0.287 0.000 1.049 113 K CA 2.032 58.441 56.287 0.203 0.000 0.927 113 K CB 0.295 32.893 32.500 0.164 0.000 0.713 113 K HN 0.495 nan 8.250 nan 0.000 0.443 114 D N -0.261 120.364 120.400 0.375 0.000 2.149 114 D HA -0.167 -5.235 4.640 -16.180 0.000 0.198 114 D C 1.584 178.233 176.300 0.581 0.000 0.990 114 D CA 0.961 55.233 54.000 0.453 0.000 0.839 114 D CB -0.218 40.822 40.800 0.400 0.000 0.948 114 D HN 0.224 nan 8.370 nan 0.000 0.460 115 F N 1.228 121.467 119.950 0.481 0.000 2.234 115 F HA -0.050 -5.232 4.527 -16.181 0.000 0.296 115 F C 1.952 177.922 175.800 0.284 0.000 1.089 115 F CA 0.742 58.936 58.000 0.324 0.000 1.343 115 F CB -0.251 38.885 39.000 0.228 0.000 1.040 115 F HN -0.178 nan 8.300 nan 0.000 0.498 116 N N 1.012 119.832 118.700 0.199 0.000 2.104 116 N HA -0.184 -5.153 4.740 -16.180 0.000 0.190 116 N C 1.894 177.632 175.510 0.380 0.000 1.024 116 N CA 1.799 55.072 53.050 0.372 0.000 0.853 116 N CB -0.581 38.137 38.487 0.386 0.000 1.008 116 N HN 0.337 nan 8.380 nan 0.000 0.424 117 A N -0.655 122.340 122.820 0.292 0.000 1.902 117 A HA -0.155 -5.543 4.320 -16.180 0.000 0.217 117 A C 2.261 179.983 177.584 0.230 0.000 1.181 117 A CA 1.363 53.553 52.037 0.255 0.000 0.623 117 A CB -1.200 17.930 19.000 0.215 0.000 0.818 117 A HN 0.549 nan 8.150 nan 0.000 0.443 118 Y N -0.720 119.577 120.300 -0.004 0.000 2.114 118 Y HA -0.232 -5.390 4.550 -16.181 0.000 0.284 118 Y C 2.051 177.969 175.900 0.030 0.000 1.143 118 Y CA 2.234 60.268 58.100 -0.110 0.000 1.135 118 Y CB -0.572 37.457 38.460 -0.718 0.000 0.980 118 Y HN 0.352 nan 8.280 nan 0.000 0.499 119 F N 1.261 121.161 119.950 -0.082 0.000 2.069 119 F HA -0.201 -5.382 4.527 -16.179 0.000 0.298 119 F C 2.114 177.950 175.800 0.061 0.000 1.113 119 F CA 1.984 59.958 58.000 -0.043 0.000 1.214 119 F CB -0.451 38.567 39.000 0.030 0.000 0.978 119 F HN -0.130 nan 8.300 nan 0.000 0.474 120 K N 0.182 120.612 120.400 0.050 0.000 2.063 120 K HA -0.237 -5.625 4.320 -16.180 0.000 0.208 120 K C 2.194 178.760 176.600 -0.057 0.000 1.048 120 K CA 1.908 58.180 56.287 -0.025 0.000 0.928 120 K CB -1.425 31.229 32.500 0.257 0.000 0.713 120 K HN 0.448 nan 8.250 nan 0.000 0.442 121 F N 1.509 121.416 119.950 -0.072 0.000 2.095 121 F HA -0.247 -5.428 4.527 -16.180 0.000 0.298 121 F C 2.159 177.864 175.800 -0.157 0.000 1.104 121 F CA 1.717 59.679 58.000 -0.063 0.000 1.232 121 F CB -0.146 38.740 39.000 -0.190 0.000 0.987 121 F HN 0.176 nan 8.300 nan 0.000 0.475 122 H N -0.802 118.080 119.070 -0.313 0.000 2.428 122 H HA -0.096 -5.248 4.556 -16.180 0.000 0.296 122 H C 2.154 177.281 175.328 -0.335 0.000 1.062 122 H CA 1.421 57.285 56.048 -0.307 0.000 1.350 122 H CB -0.185 29.387 29.762 -0.315 0.000 1.403 122 H HN 0.266 nan 8.280 nan 0.000 0.533 123 E N 0.933 120.886 120.200 -0.410 0.000 2.051 123 E HA -0.085 -5.443 4.350 -16.180 0.000 0.189 123 E C 2.156 178.554 176.600 -0.336 0.000 0.979 123 E CA 0.647 56.790 56.400 -0.429 0.000 0.803 123 E CB 0.015 29.245 29.700 -0.782 0.000 0.761 123 E HN 0.439 nan 8.360 nan 0.000 0.451 124 I N -0.088 120.254 120.570 -0.379 0.000 2.142 124 I HA -0.288 -5.826 4.170 -16.180 0.000 0.240 124 I C 2.094 177.804 176.117 -0.678 0.000 1.078 124 I CA 1.336 62.336 61.300 -0.500 0.000 1.343 124 I CB -0.306 37.358 38.000 -0.559 0.000 1.046 124 I HN 0.116 nan 8.210 nan 0.000 0.405 125 Y N -1.470 118.423 120.300 -0.677 0.000 2.448 125 Y HA 0.072 -5.085 4.550 -16.180 0.000 0.289 125 Y C 1.568 176.835 175.900 -1.054 0.000 1.114 125 Y CA 0.635 58.171 58.100 -0.940 0.000 1.235 125 Y CB 0.066 37.700 38.460 -1.376 0.000 1.045 125 Y HN 0.005 nan 8.280 nan 0.000 0.554 126 F N -1.211 118.553 119.950 -0.309 0.000 2.746 126 F HA 0.206 -4.975 4.527 -16.181 0.000 0.320 126 F C 0.715 176.410 175.800 -0.174 0.000 1.097 126 F CA -0.362 57.502 58.000 -0.226 0.000 1.195 126 F CB 0.234 39.094 39.000 -0.232 0.000 1.056 126 F HN -0.118 nan 8.300 nan 0.000 0.562 127 N N 1.731 120.379 118.700 -0.087 0.000 2.741 127 N HA -0.244 -5.213 4.740 -16.180 0.000 0.250 127 N C -0.549 174.930 175.510 -0.052 0.000 1.115 127 N CA 0.561 53.557 53.050 -0.089 0.000 0.724 127 N CB -1.001 37.441 38.487 -0.075 0.000 1.090 127 N HN 0.439 nan 8.380 nan 0.000 0.558 128 Q N 0.360 120.142 119.800 -0.031 0.000 2.296 128 Q HA 0.350 -5.018 4.340 -16.180 0.000 0.257 128 Q C -0.093 175.891 176.000 -0.028 0.000 0.942 128 Q CA -0.341 55.463 55.803 0.001 0.000 0.939 128 Q CB 1.575 30.336 28.738 0.038 0.000 1.198 128 Q HN 0.220 nan 8.270 nan 0.000 0.429 129 R N 3.000 123.546 120.500 0.076 0.000 2.599 129 R HA 0.449 -4.919 4.340 -16.180 0.000 0.295 129 R C -0.424 176.117 176.300 0.402 0.000 0.963 129 R CA -0.625 55.597 56.100 0.204 0.000 0.883 129 R CB 1.023 31.421 30.300 0.164 0.000 1.171 129 R HN 0.722 nan 8.270 nan 0.000 0.450 130 I N 0.446 121.336 120.570 0.534 0.000 2.823 130 I HA 0.373 -5.165 4.170 -16.180 0.000 0.290 130 I C 0.486 176.870 176.117 0.445 0.000 1.091 130 I CA -0.655 60.946 61.300 0.502 0.000 1.365 130 I CB 1.366 39.745 38.000 0.632 0.000 1.427 130 I HN 0.613 nan 8.210 nan 0.000 0.583 131 T N 0.962 115.703 114.554 0.312 0.000 2.847 131 T HA 0.211 -5.147 4.350 -16.180 0.000 0.279 131 T C 1.008 175.861 174.700 0.254 0.000 0.984 131 T CA -0.414 61.810 62.100 0.207 0.000 0.988 131 T CB 1.422 70.351 68.868 0.102 0.000 1.040 131 T HN 0.672 nan 8.240 nan 0.000 0.528 132 S N 0.835 116.649 115.700 0.189 0.000 2.400 132 S HA -0.032 -5.270 4.470 -16.180 0.000 0.232 132 S C 2.322 176.984 174.600 0.104 0.000 1.025 132 S CA 1.379 59.662 58.200 0.139 0.000 0.993 132 S CB -1.118 62.132 63.200 0.083 0.000 0.808 132 S HN 0.942 nan 8.310 nan 0.000 0.478 133 G N 0.954 109.805 108.800 0.084 0.000 2.440 133 G HA2 -0.168 -5.916 3.960 -16.180 0.000 0.218 133 G HA3 -0.168 -5.916 3.960 -16.180 0.000 0.218 133 G C 1.389 176.330 174.900 0.068 0.000 1.154 133 G CA 1.138 46.258 45.100 0.033 0.000 0.767 133 G HN 0.467 nan 8.290 nan 0.000 0.552 134 V N -0.454 119.560 119.914 0.166 0.000 2.488 134 V HA 0.067 -5.521 4.120 -16.180 0.000 0.246 134 V C 1.646 177.893 176.094 0.255 0.000 1.046 134 V CA 0.402 62.822 62.300 0.199 0.000 1.053 134 V CB -0.658 31.354 31.823 0.315 0.000 0.679 134 V HN 0.405 nan 8.190 nan 0.000 0.458 138 A N 0.960 123.662 122.820 -0.197 0.000 1.883 138 A HA -0.092 -5.480 4.320 -16.180 0.000 0.217 138 A C 1.940 179.424 177.584 -0.168 0.000 1.186 138 A CA 2.681 54.522 52.037 -0.328 0.000 0.624 138 A CB -0.777 17.980 19.000 -0.405 0.000 0.822 138 A HN 0.473 nan 8.150 nan 0.000 0.444 139 V N -0.202 119.708 119.914 -0.006 0.000 2.407 139 V HA -0.232 -5.821 4.120 -16.180 0.000 0.248 139 V C 3.019 179.243 176.094 0.216 0.000 1.055 139 V CA 1.850 64.243 62.300 0.155 0.000 1.049 139 V CB -1.212 30.825 31.823 0.357 0.000 0.662 139 V HN 0.636 nan 8.190 nan 0.000 0.455 140 A N 0.030 123.001 122.820 0.251 0.000 1.877 140 A HA -0.169 -5.557 4.320 -16.180 0.000 0.216 140 A C 2.182 179.888 177.584 0.204 0.000 1.186 140 A CA 1.873 54.064 52.037 0.256 0.000 0.620 140 A CB -0.515 18.378 19.000 -0.178 0.000 0.822 140 A HN 0.494 nan 8.150 nan 0.000 0.443 141 I N -0.221 120.355 120.570 0.010 0.000 2.226 141 I HA -0.288 -5.826 4.170 -16.180 0.000 0.245 141 I C 2.934 179.002 176.117 -0.083 0.000 1.100 141 I CA 1.075 62.331 61.300 -0.072 0.000 1.374 141 I CB -0.318 37.541 38.000 -0.235 0.000 1.057 141 I HN 0.364 nan 8.210 nan 0.000 0.413 142 A N 0.629 123.401 122.820 -0.080 0.000 1.972 142 A HA -0.116 -5.504 4.320 -16.180 0.000 0.219 142 A C 2.195 179.823 177.584 0.075 0.000 1.169 142 A CA 1.259 53.280 52.037 -0.026 0.000 0.635 142 A CB -0.706 18.320 19.000 0.044 0.000 0.810 142 A HN 0.429 nan 8.150 nan 0.000 0.446 143 L N -1.640 119.648 121.223 0.109 0.000 2.552 143 L HA 0.151 -5.217 4.340 -16.180 0.000 0.227 143 L C 1.752 178.595 176.870 -0.045 0.000 1.146 143 L CA 0.638 55.526 54.840 0.080 0.000 0.858 143 L CB -0.078 42.074 42.059 0.155 0.000 0.969 143 L HN 0.607 nan 8.230 nan 0.000 0.451 144 G N -1.954 106.821 108.800 -0.043 0.000 2.201 144 G HA2 -0.273 -6.021 3.960 -16.180 0.000 0.212 144 G HA3 -0.273 -6.021 3.960 -16.180 0.000 0.212 144 G C 0.024 174.832 174.900 -0.153 0.000 0.994 144 G CA -0.636 44.394 45.100 -0.117 0.000 0.644 144 G HN 0.156 nan 8.290 nan 0.000 0.508 145 Y N 1.203 121.485 120.300 -0.029 0.000 2.610 145 Y HA 0.407 -4.752 4.550 -16.180 0.000 0.332 145 Y C 1.708 177.579 175.900 -0.049 0.000 1.201 145 Y CA 0.608 58.681 58.100 -0.044 0.000 1.465 145 Y CB 0.790 39.191 38.460 -0.097 0.000 1.283 145 Y HN -0.065 nan 8.280 nan 0.000 0.563 146 K N 1.353 121.821 120.400 0.113 0.000 2.365 146 K HA 0.135 -5.253 4.320 -16.180 0.000 0.195 146 K C -0.311 176.302 176.600 0.022 0.000 1.079 146 K CA 0.393 56.708 56.287 0.046 0.000 0.979 146 K CB 0.617 33.135 32.500 0.030 0.000 0.929 146 K HN 0.689 nan 8.250 nan 0.000 0.523 147 E N 1.183 121.426 120.200 0.073 0.000 2.182 147 E HA 0.372 -4.987 4.350 -16.180 0.000 0.258 147 E C -0.927 175.676 176.600 0.004 0.000 0.879 147 E CA -0.235 56.178 56.400 0.022 0.000 0.754 147 E CB 1.477 31.287 29.700 0.184 0.000 1.162 147 E HN 0.010 nan 8.360 nan 0.000 0.419 148 I N 3.639 124.104 120.570 -0.176 0.000 2.362 148 I HA 0.276 -5.263 4.170 -16.180 0.000 0.289 148 I C -0.880 175.077 176.117 -0.266 0.000 0.994 148 I CA -0.777 60.422 61.300 -0.169 0.000 1.158 148 I CB 0.776 38.664 38.000 -0.185 0.000 1.315 148 I HN 0.427 nan 8.210 nan 0.000 0.451 149 Y N 6.472 126.718 120.300 -0.090 0.000 2.335 149 Y HA 0.514 -4.644 4.550 -16.181 0.000 0.339 149 Y C -0.057 175.768 175.900 -0.125 0.000 0.987 149 Y CA -0.648 57.410 58.100 -0.071 0.000 1.140 149 Y CB 1.185 39.564 38.460 -0.135 0.000 1.173 149 Y HN 0.314 nan 8.280 nan 0.000 0.486 150 L N 3.948 125.171 121.223 0.001 0.000 2.322 150 L HA 0.748 -4.620 4.340 -16.180 0.000 0.279 150 L C -0.124 176.708 176.870 -0.063 0.000 1.036 150 L CA -0.562 54.251 54.840 -0.045 0.000 0.807 150 L CB 1.585 43.616 42.059 -0.047 0.000 1.226 150 L HN 0.713 nan 8.230 nan 0.000 0.433 151 S N -0.608 115.037 115.700 -0.091 0.000 2.565 151 S HA 0.668 -4.570 4.470 -16.180 0.000 0.269 151 S C 0.234 174.760 174.600 -0.124 0.000 1.153 151 S CA -0.164 57.965 58.200 -0.119 0.000 0.835 151 S CB 1.679 64.800 63.200 -0.132 0.000 1.122 151 S HN 1.122 nan 8.310 nan 0.000 0.462 152 G N 0.419 109.128 108.800 -0.153 0.000 2.168 152 G HA2 -0.218 -5.966 3.960 -16.180 0.000 0.257 152 G HA3 -0.218 -5.966 3.960 -16.180 0.000 0.257 152 G C -0.141 174.622 174.900 -0.229 0.000 0.997 152 G CA 0.506 45.509 45.100 -0.161 0.000 0.708 152 G HN 1.020 nan 8.290 nan 0.000 0.520 153 I N 0.890 121.287 120.570 -0.288 0.000 2.371 153 I HA 0.308 -5.230 4.170 -16.180 0.000 0.282 153 I C -0.096 175.586 176.117 -0.724 0.000 1.031 153 I CA -0.479 60.565 61.300 -0.427 0.000 1.180 153 I CB 1.154 38.964 38.000 -0.317 0.000 1.336 153 I HN -0.019 nan 8.210 nan 0.000 0.467 154 D N 6.302 126.244 120.400 -0.764 0.000 2.513 154 D HA 0.122 -4.946 4.640 -16.180 0.000 0.222 154 D C 0.222 176.161 176.300 -0.603 0.000 1.210 154 D CA 0.005 53.557 54.000 -0.746 0.000 0.825 154 D CB 0.616 41.166 40.800 -0.417 0.000 1.037 154 D HN 0.471 nan 8.370 nan 0.000 0.506 155 F N 0.114 120.002 119.950 -0.104 0.000 3.079 155 F HA -0.335 -5.515 4.527 -16.179 0.000 0.285 155 F C 0.007 175.942 175.800 0.225 0.000 0.819 155 F CA 0.037 58.088 58.000 0.084 0.000 1.067 155 F CB -3.063 35.991 39.000 0.090 0.000 1.263 155 F HN -0.018 nan 8.300 nan 0.000 0.458 162 Y N -0.361 119.774 120.300 -0.275 0.000 2.669 162 Y HA 0.795 -4.359 4.550 -16.175 0.000 0.335 162 Y C 0.977 176.570 175.900 -0.512 0.000 1.116 162 Y CA -0.616 57.164 58.100 -0.533 0.000 1.081 162 Y CB 1.625 39.549 38.460 -0.895 0.000 1.297 162 Y HN 1.017 nan 8.280 nan 0.000 0.484 163 A N 0.888 123.439 122.820 -0.447 0.000 2.291 163 A HA 0.399 -4.990 4.320 -16.180 0.000 0.220 163 A C -0.579 177.028 177.584 0.038 0.000 1.262 163 A CA 0.484 52.409 52.037 -0.185 0.000 0.867 163 A CB -1.421 17.523 19.000 -0.093 0.000 0.888 163 A HN 0.560 nan 8.150 nan 0.000 0.487 164 F N -4.296 115.770 119.950 0.194 0.000 2.858 164 F HA 0.482 -4.696 4.527 -16.175 0.000 0.319 164 F C -1.197 174.724 175.800 0.201 0.000 1.166 164 F CA -1.747 56.371 58.000 0.197 0.000 0.899 164 F CB 0.475 39.616 39.000 0.234 0.000 1.332 164 F HN -0.151 nan 8.300 nan 0.000 0.461 165 D N 0.968 121.647 120.400 0.466 0.000 2.336 165 D HA 0.185 -4.883 4.640 -16.180 0.000 0.249 165 D C 0.523 177.093 176.300 0.451 0.000 1.213 165 D CA 0.351 54.546 54.000 0.325 0.000 0.870 165 D CB 1.526 42.433 40.800 0.178 0.000 1.076 165 D HN 0.740 nan 8.370 nan 0.000 0.483 166 T N 2.699 117.521 114.554 0.446 0.000 3.107 166 T HA 0.023 -5.335 4.350 -16.180 0.000 0.249 166 T C 0.859 175.741 174.700 0.303 0.000 1.096 166 T CA -0.011 62.381 62.100 0.487 0.000 1.012 166 T CB -0.056 68.901 68.868 0.150 0.000 0.977 166 T HN 0.073 nan 8.240 nan 0.000 0.527 167 K N 2.486 123.006 120.400 0.199 0.000 2.449 167 K HA 0.238 -5.150 4.320 -16.180 0.000 0.237 167 K C -0.277 176.361 176.600 0.063 0.000 1.265 167 K CA -0.045 56.317 56.287 0.125 0.000 1.193 167 K CB -0.060 32.500 32.500 0.101 0.000 1.515 167 K HN 0.202 nan 8.250 nan 0.000 0.259 168 Q N 1.051 120.888 119.800 0.062 0.000 2.235 168 Q HA 0.245 -5.123 4.340 -16.180 0.000 0.256 168 Q C 0.648 176.652 176.000 0.007 0.000 0.951 168 Q CA -0.507 55.279 55.803 -0.028 0.000 0.890 168 Q CB 1.328 29.976 28.738 -0.150 0.000 1.279 168 Q HN 0.041 nan 8.270 nan 0.000 0.444 169 K N 1.495 121.882 120.400 -0.022 0.000 1.988 169 K HA -0.185 -5.573 4.320 -16.180 0.000 0.221 169 K C 1.173 177.782 176.600 0.016 0.000 1.053 169 K CA 1.700 57.984 56.287 -0.005 0.000 0.959 169 K CB -0.330 32.156 32.500 -0.022 0.000 0.728 169 K HN 0.549 nan 8.250 nan 0.000 0.447 170 N N 1.168 119.876 118.700 0.013 0.000 2.104 170 N HA -0.172 -5.140 4.740 -16.180 0.000 0.190 170 N C 1.849 177.403 175.510 0.072 0.000 1.024 170 N CA 0.834 53.908 53.050 0.039 0.000 0.853 170 N CB -0.471 38.037 38.487 0.035 0.000 1.008 170 N HN 0.067 nan 8.380 nan 0.000 0.424 171 L N 1.134 122.418 121.223 0.101 0.000 2.083 171 L HA 0.001 -5.367 4.340 -16.180 0.000 0.209 171 L C 2.017 178.945 176.870 0.096 0.000 1.083 171 L CA 1.184 56.101 54.840 0.128 0.000 0.752 171 L CB -0.519 41.666 42.059 0.211 0.000 0.899 171 L HN 0.112 nan 8.230 nan 0.000 0.433 172 L N -0.851 120.421 121.223 0.082 0.000 2.093 172 L HA -0.213 -5.582 4.340 -16.180 0.000 0.208 172 L C 2.500 179.402 176.870 0.054 0.000 1.085 172 L CA 1.293 56.173 54.840 0.067 0.000 0.755 172 L CB -0.544 41.548 42.059 0.055 0.000 0.904 172 L HN 0.240 nan 8.230 nan 0.000 0.435 173 K N -0.023 120.405 120.400 0.047 0.000 2.148 173 K HA -0.099 -5.487 4.320 -16.180 0.000 0.204 173 K C 2.030 178.656 176.600 0.043 0.000 1.050 173 K CA 1.016 57.325 56.287 0.036 0.000 0.942 173 K CB -0.026 32.490 32.500 0.028 0.000 0.724 173 K HN 0.293 nan 8.250 nan 0.000 0.446 174 L N -0.245 121.016 121.223 0.064 0.000 2.127 174 L HA 0.047 -5.321 4.340 -16.180 0.000 0.203 174 L C 0.891 177.804 176.870 0.072 0.000 1.080 174 L CA 0.264 55.151 54.840 0.078 0.000 0.768 174 L CB 0.113 42.235 42.059 0.104 0.000 0.924 174 L HN 0.004 nan 8.230 nan 0.000 0.444 175 A N 0.054 122.916 122.820 0.071 0.000 2.943 175 A HA 0.552 -4.836 4.320 -16.180 0.000 0.327 175 A C -2.327 175.298 177.584 0.068 0.000 1.141 175 A CA -0.993 51.084 52.037 0.068 0.000 0.773 175 A CB -0.175 18.870 19.000 0.075 0.000 1.143 175 A HN -0.035 nan 8.150 nan 0.000 0.463 188 H N 0.168 119.257 119.070 0.031 0.000 1.452 188 H HA -0.234 -5.387 4.556 -16.181 0.000 0.090 188 H C 1.135 176.499 175.328 0.061 0.000 0.620 188 H CA 2.687 58.769 56.048 0.057 0.000 1.901 188 H CB -1.537 28.211 29.762 -0.023 0.000 2.257 188 H HN 2.358 nan 8.280 nan 0.000 0.961 189 S N 0.374 116.205 115.700 0.219 0.000 3.423 189 S HA -0.227 -5.465 4.470 -16.180 0.000 0.847 189 S C 0.583 175.236 174.600 0.088 0.000 1.172 189 S CA 1.516 59.786 58.200 0.117 0.000 0.998 189 S CB -0.199 63.031 63.200 0.050 0.000 0.656 189 S HN 0.886 nan 8.310 nan 0.000 0.293 190 K N 1.849 122.242 120.400 -0.011 0.000 2.057 190 K HA -0.186 -5.574 4.320 -16.180 0.000 0.206 190 K C 2.160 178.513 176.600 -0.411 0.000 1.050 190 K CA 1.384 57.480 56.287 -0.319 0.000 0.935 190 K CB -0.413 31.799 32.500 -0.480 0.000 0.715 190 K HN 0.613 nan 8.250 nan 0.000 0.439 191 N N 0.168 118.714 118.700 -0.257 0.000 2.069 191 N HA -0.148 -5.116 4.740 -16.180 0.000 0.191 191 N C 1.337 176.760 175.510 -0.145 0.000 1.031 191 N CA 1.962 54.869 53.050 -0.238 0.000 0.852 191 N CB -0.249 38.153 38.487 -0.142 0.000 1.018 191 N HN 0.180 nan 8.380 nan 0.000 0.423 192 T N 0.995 115.519 114.554 -0.050 0.000 2.684 192 T HA -0.130 -5.488 4.350 -16.180 0.000 0.267 192 T C 1.202 175.955 174.700 0.089 0.000 1.036 192 T CA 1.541 63.658 62.100 0.028 0.000 1.148 192 T CB -0.442 68.475 68.868 0.083 0.000 0.863 192 T HN 0.264 nan 8.240 nan 0.000 0.436 193 D N 0.588 121.045 120.400 0.096 0.000 2.117 193 D HA -0.035 -5.103 4.640 -16.180 0.000 0.197 193 D C 2.086 178.433 176.300 0.079 0.000 0.987 193 D CA 0.555 54.655 54.000 0.167 0.000 0.829 193 D CB -0.253 40.715 40.800 0.281 0.000 0.961 193 D HN 0.213 nan 8.370 nan 0.000 0.460 194 I N 0.852 121.347 120.570 -0.124 0.000 2.179 194 I HA -0.188 -5.727 4.170 -16.180 0.000 0.242 194 I C 2.132 178.176 176.117 -0.122 0.000 1.088 194 I CA 1.087 62.240 61.300 -0.244 0.000 1.357 194 I CB -0.712 36.858 38.000 -0.716 0.000 1.051 194 I HN 0.006 nan 8.210 nan 0.000 0.409 195 K N 0.983 121.336 120.400 -0.078 0.000 2.097 195 K HA -0.053 -5.441 4.320 -16.180 0.000 0.206 195 K C 2.157 178.816 176.600 0.098 0.000 1.049 195 K CA 1.396 57.697 56.287 0.024 0.000 0.933 195 K CB -0.435 32.103 32.500 0.062 0.000 0.717 195 K HN 0.307 nan 8.250 nan 0.000 0.442 196 A N 1.237 124.157 122.820 0.167 0.000 1.898 196 A HA -0.092 -5.480 4.320 -16.180 0.000 0.216 196 A C 2.327 180.003 177.584 0.154 0.000 1.181 196 A CA 1.079 53.272 52.037 0.259 0.000 0.620 196 A CB -0.545 18.750 19.000 0.492 0.000 0.819 196 A HN 0.174 nan 8.150 nan 0.000 0.442 197 L N -0.615 120.661 121.223 0.089 0.000 2.056 197 L HA -0.193 -5.561 4.340 -16.180 0.000 0.207 197 L C 2.592 179.458 176.870 -0.007 0.000 1.078 197 L CA 1.554 56.404 54.840 0.017 0.000 0.749 197 L CB -0.582 41.494 42.059 0.028 0.000 0.901 197 L HN 0.477 nan 8.230 nan 0.000 0.433 198 E N -0.342 119.862 120.200 0.007 0.000 2.077 198 E HA -0.257 -5.615 4.350 -16.180 0.000 0.193 198 E C 2.045 178.634 176.600 -0.019 0.000 0.989 198 E CA 1.345 57.738 56.400 -0.012 0.000 0.800 198 E CB -0.228 29.471 29.700 -0.002 0.000 0.746 198 E HN 0.365 nan 8.360 nan 0.000 0.452 199 F N 1.673 121.534 119.950 -0.148 0.000 2.102 199 F HA -0.185 -5.366 4.527 -16.180 0.000 0.298 199 F C 1.967 177.673 175.800 -0.156 0.000 1.105 199 F CA 1.285 59.166 58.000 -0.198 0.000 1.239 199 F CB -0.104 38.632 39.000 -0.440 0.000 0.991 199 F HN -0.093 nan 8.300 nan 0.000 0.474 200 L N 0.032 121.301 121.223 0.076 0.000 2.017 200 L HA -0.233 -5.601 4.340 -16.180 0.000 0.208 200 L C 2.553 179.395 176.870 -0.046 0.000 1.073 200 L CA 1.996 56.839 54.840 0.005 0.000 0.745 200 L CB -0.820 41.118 42.059 -0.200 0.000 0.894 200 L HN 0.226 nan 8.230 nan 0.000 0.432 201 E N 0.335 120.476 120.200 -0.097 0.000 2.051 201 E HA -0.289 -5.647 4.350 -16.180 0.000 0.192 201 E C 2.239 178.745 176.600 -0.156 0.000 0.991 201 E CA 1.455 57.785 56.400 -0.116 0.000 0.799 201 E CB 0.103 29.730 29.700 -0.121 0.000 0.748 201 E HN 0.274 nan 8.360 nan 0.000 0.449 202 K N -0.432 119.843 120.400 -0.208 0.000 2.001 202 K HA -0.106 -5.494 4.320 -16.180 0.000 0.208 202 K C 2.106 178.491 176.600 -0.358 0.000 1.048 202 K CA 1.834 57.969 56.287 -0.253 0.000 0.932 202 K CB -0.081 32.264 32.500 -0.259 0.000 0.715 202 K HN 0.069 nan 8.250 nan 0.000 0.437 203 T N -0.052 114.159 114.554 -0.571 0.000 2.746 203 T HA -0.138 -5.496 4.350 -16.180 0.000 0.267 203 T C 0.970 175.186 174.700 -0.806 0.000 1.039 203 T CA 1.387 62.999 62.100 -0.812 0.000 1.142 203 T CB -0.222 67.890 68.868 -1.261 0.000 0.866 203 T HN 0.275 nan 8.240 nan 0.000 0.444 204 Y N 0.858 121.045 120.300 -0.188 0.000 2.524 204 Y HA 0.369 -4.788 4.550 -16.179 0.000 0.266 204 Y C 0.641 176.473 175.900 -0.113 0.000 1.180 204 Y CA -0.922 57.101 58.100 -0.128 0.000 1.244 204 Y CB -0.336 38.054 38.460 -0.117 0.000 1.125 204 Y HN 0.067 nan 8.280 nan 0.000 0.524 205 K N 0.717 121.075 120.400 -0.071 0.000 3.311 205 K HA -0.220 -5.609 4.320 -16.180 0.000 0.270 205 K C -0.488 176.085 176.600 -0.045 0.000 0.927 205 K CA 0.667 56.913 56.287 -0.069 0.000 0.706 205 K CB -2.198 30.265 32.500 -0.062 0.000 1.418 205 K HN 0.443 nan 8.250 nan 0.000 0.459 206 I N -3.120 117.418 120.570 -0.054 0.000 3.217 206 I HA 0.627 -4.911 4.170 -16.180 0.000 0.308 206 I C -0.348 175.687 176.117 -0.136 0.000 1.091 206 I CA -1.086 60.173 61.300 -0.069 0.000 1.013 206 I CB 1.110 39.079 38.000 -0.051 0.000 1.250 206 I HN -0.075 nan 8.210 nan 0.000 0.496 207 K N 1.761 122.049 120.400 -0.185 0.000 2.376 207 K HA 0.683 -4.705 4.320 -16.180 0.000 0.257 207 K C -1.719 174.614 176.600 -0.445 0.000 0.939 207 K CA -0.395 55.691 56.287 -0.335 0.000 0.809 207 K CB 0.914 33.189 32.500 -0.375 0.000 1.121 207 K HN 0.765 nan 8.250 nan 0.000 0.425 208 L N 4.767 125.705 121.223 -0.474 0.000 2.322 208 L HA 0.536 -4.832 4.340 -16.180 0.000 0.279 208 L C -0.830 175.691 176.870 -0.580 0.000 1.036 208 L CA -1.068 53.522 54.840 -0.417 0.000 0.807 208 L CB 0.888 42.809 42.059 -0.229 0.000 1.226 208 L HN 0.593 nan 8.230 nan 0.000 0.433 209 Y N 0.723 120.823 120.300 -0.333 0.000 2.524 209 Y HA 0.370 -4.788 4.550 -16.181 0.000 0.347 209 Y C -0.301 175.502 175.900 -0.162 0.000 1.005 209 Y CA -0.997 56.928 58.100 -0.293 0.000 1.025 209 Y CB 2.037 40.173 38.460 -0.540 0.000 1.275 209 Y HN 0.496 nan 8.280 nan 0.000 0.460 210 C N 4.669 124.038 119.300 0.116 0.000 2.303 210 C HA 0.528 -4.720 4.460 -16.180 0.000 0.326 210 C C 0.818 175.824 174.990 0.027 0.000 1.285 210 C CA -0.457 58.590 59.018 0.047 0.000 1.675 210 C CB -1.003 26.760 27.740 0.039 0.000 2.289 210 C HN 0.978 nan 8.230 nan 0.000 0.512 211 L N 3.919 125.130 121.223 -0.019 0.000 2.607 211 L HA 0.210 -5.158 4.340 -16.180 0.000 0.228 211 L C 0.399 177.186 176.870 -0.139 0.000 1.123 211 L CA 0.284 55.070 54.840 -0.090 0.000 0.890 211 L CB 0.050 42.017 42.059 -0.154 0.000 1.103 211 L HN 0.696 nan 8.230 nan 0.000 0.468 212 C N 1.213 120.448 119.300 -0.107 0.000 2.317 212 C HA 0.263 -4.985 4.460 -16.180 0.000 0.306 212 C C -0.673 174.271 174.990 -0.076 0.000 1.087 212 C CA -1.265 57.684 59.018 -0.115 0.000 1.529 212 C CB 0.318 27.979 27.740 -0.131 0.000 1.880 212 C HN 0.174 nan 8.230 nan 0.000 0.417 213 P HA -0.138 nan 4.420 nan 0.000 0.221 213 P C 0.707 177.981 177.300 -0.042 0.000 1.145 213 P CA 1.535 64.608 63.100 -0.046 0.000 0.795 213 P CB 0.276 31.951 31.700 -0.043 0.000 0.775 214 N N -0.720 117.950 118.700 -0.050 0.000 2.280 214 N HA 0.023 -4.945 4.740 -16.180 0.000 0.192 214 N C 0.641 176.125 175.510 -0.044 0.000 1.109 214 N CA 0.202 53.227 53.050 -0.043 0.000 0.855 214 N CB 0.186 38.647 38.487 -0.043 0.000 0.974 214 N HN 0.108 nan 8.380 nan 0.000 0.482 215 S N 0.395 116.064 115.700 -0.051 0.000 2.610 215 S HA 0.220 -5.018 4.470 -16.180 0.000 0.273 215 S C 1.250 175.860 174.600 0.016 0.000 1.274 215 S CA -0.551 57.619 58.200 -0.051 0.000 1.023 215 S CB 0.907 64.047 63.200 -0.099 0.000 0.962 215 S HN -0.005 nan 8.310 nan 0.000 0.523 216 L N 3.986 125.258 121.223 0.082 0.000 2.353 216 L HA 0.046 -5.322 4.340 -16.180 0.000 0.220 216 L C 1.965 179.057 176.870 0.371 0.000 1.133 216 L CA 1.122 56.092 54.840 0.216 0.000 0.798 216 L CB -0.774 41.508 42.059 0.371 0.000 0.922 216 L HN 0.812 nan 8.230 nan 0.000 0.445 217 L N -0.602 120.838 121.223 0.361 0.000 2.201 217 L HA -0.058 -5.426 4.340 -16.180 0.000 0.212 217 L C 2.379 179.393 176.870 0.240 0.000 1.105 217 L CA 1.707 56.820 54.840 0.454 0.000 0.775 217 L CB -0.728 41.426 42.059 0.158 0.000 0.913 217 L HN 0.217 nan 8.230 nan 0.000 0.440 218 A N -0.740 122.131 122.820 0.085 0.000 2.172 218 A HA -0.133 -5.521 4.320 -16.180 0.000 0.216 218 A C 1.815 179.359 177.584 -0.066 0.000 1.154 218 A CA 1.334 53.378 52.037 0.012 0.000 0.701 218 A CB -0.688 18.303 19.000 -0.016 0.000 0.789 218 A HN 0.604 nan 8.150 nan 0.000 0.465 219 N N -1.272 117.314 118.700 -0.190 0.000 2.446 219 N HA 0.037 -4.931 4.740 -16.180 0.000 0.179 219 N C 0.528 175.666 175.510 -0.620 0.000 1.054 219 N CA 0.986 53.750 53.050 -0.477 0.000 0.905 219 N CB -0.150 37.883 38.487 -0.757 0.000 0.973 219 N HN 0.578 nan 8.380 nan 0.000 0.448 220 F N -0.167 119.805 119.950 0.037 0.000 2.619 220 F HA 0.367 -4.815 4.527 -16.180 0.000 0.281 220 F C 0.414 176.220 175.800 0.010 0.000 1.065 220 F CA -0.332 57.679 58.000 0.018 0.000 1.304 220 F CB 0.254 39.265 39.000 0.018 0.000 1.059 220 F HN -0.226 nan 8.300 nan 0.000 0.648 221 I N 0.531 121.213 120.570 0.187 0.000 2.412 221 I HA 0.160 -5.378 4.170 -16.180 0.000 0.296 221 I C 0.307 176.456 176.117 0.053 0.000 0.987 221 I CA -1.286 60.067 61.300 0.089 0.000 1.180 221 I CB 1.187 39.233 38.000 0.075 0.000 1.340 221 I HN -0.028 nan 8.210 nan 0.000 0.455 222 E N 4.038 124.254 120.200 0.028 0.000 2.481 222 E HA 0.018 -5.340 4.350 -16.180 0.000 0.263 222 E C -0.785 175.904 176.600 0.148 0.000 0.992 222 E CA -0.416 56.028 56.400 0.073 0.000 0.938 222 E CB 0.593 30.337 29.700 0.073 0.000 0.933 222 E HN 0.337 nan 8.360 nan 0.000 0.453 223 L N 3.341 124.632 121.223 0.114 0.000 2.426 223 L HA 0.185 -5.183 4.340 -16.180 0.000 0.271 223 L C -0.052 176.864 176.870 0.077 0.000 1.169 223 L CA 0.595 55.482 54.840 0.078 0.000 0.836 223 L CB 0.816 42.886 42.059 0.020 0.000 1.112 223 L HN 0.642 nan 8.230 nan 0.000 0.465 224 A N 7.167 129.987 122.820 -0.000 0.000 2.520 224 A HA 0.361 -5.027 4.320 -16.180 0.000 0.245 224 A C -2.143 175.301 177.584 -0.234 0.000 1.072 224 A CA -0.956 50.937 52.037 -0.240 0.000 0.761 224 A CB -0.927 18.078 19.000 0.007 0.000 1.004 224 A HN 0.584 nan 8.150 nan 0.000 0.499 225 P HA -0.065 nan 4.420 nan 0.000 0.265 225 P C -0.467 176.763 177.300 -0.117 0.000 1.187 225 P CA -0.242 62.749 63.100 -0.181 0.000 0.766 225 P CB 0.423 32.013 31.700 -0.183 0.000 0.820 226 N N 2.742 121.400 118.700 -0.069 0.000 2.442 226 N HA 0.072 -4.896 4.740 -16.180 0.000 0.265 226 N C 0.441 175.929 175.510 -0.037 0.000 1.138 226 N CA 0.022 53.044 53.050 -0.047 0.000 0.956 226 N CB -0.054 38.417 38.487 -0.027 0.000 1.067 226 N HN 0.358 nan 8.380 nan 0.000 0.474 227 L N 2.695 123.899 121.223 -0.032 0.000 2.808 227 L HA 0.254 -5.114 4.340 -16.180 0.000 0.246 227 L C 0.277 177.148 176.870 0.002 0.000 1.153 227 L CA -0.109 54.721 54.840 -0.017 0.000 0.956 227 L CB -0.400 41.644 42.059 -0.024 0.000 1.270 227 L HN 0.623 nan 8.230 nan 0.000 0.528 228 N N -0.510 118.195 118.700 0.007 0.000 2.714 228 N HA -0.166 -5.134 4.740 -16.180 0.000 0.250 228 N C 0.058 175.590 175.510 0.036 0.000 1.117 228 N CA 0.244 53.307 53.050 0.021 0.000 0.719 228 N CB -0.881 37.617 38.487 0.017 0.000 1.081 228 N HN 0.255 nan 8.380 nan 0.000 0.557 229 S N 0.198 115.923 115.700 0.042 0.000 2.608 229 S HA 0.330 -4.908 4.470 -16.180 0.000 0.261 229 S C 0.414 175.080 174.600 0.110 0.000 1.314 229 S CA -0.192 58.051 58.200 0.071 0.000 0.992 229 S CB 0.890 64.130 63.200 0.066 0.000 0.935 229 S HN 0.287 nan 8.310 nan 0.000 0.564 230 N N -0.498 118.285 118.700 0.139 0.000 2.284 230 N HA 0.685 -4.283 4.740 -16.180 0.000 0.289 230 N C -1.690 173.958 175.510 0.230 0.000 1.179 230 N CA -0.567 52.571 53.050 0.147 0.000 0.774 230 N CB 1.678 40.209 38.487 0.074 0.000 1.548 230 N HN 0.495 nan 8.380 nan 0.000 0.473 231 F N 1.174 121.102 119.950 -0.035 0.000 2.604 231 F HA 0.537 -4.645 4.527 -16.182 0.000 0.316 231 F C -1.698 173.974 175.800 -0.213 0.000 1.136 231 F CA -0.708 57.232 58.000 -0.101 0.000 0.989 231 F CB 1.105 40.042 39.000 -0.105 0.000 1.258 231 F HN 0.349 nan 8.300 nan 0.000 0.451 232 I N 6.930 126.988 120.570 -0.854 0.000 2.337 232 I HA 0.226 -5.312 4.170 -16.180 0.000 0.291 232 I C -0.573 175.066 176.117 -0.798 0.000 1.046 232 I CA -0.468 60.452 61.300 -0.634 0.000 1.324 232 I CB 0.792 38.529 38.000 -0.438 0.000 1.409 232 I HN 0.353 nan 8.210 nan 0.000 0.494 233 I N 7.136 127.452 120.570 -0.422 0.000 2.294 233 I HA 0.106 -5.433 4.170 -16.180 0.000 0.295 233 I C 0.358 176.378 176.117 -0.162 0.000 1.098 233 I CA 0.022 61.192 61.300 -0.216 0.000 1.277 233 I CB 0.189 38.130 38.000 -0.098 0.000 1.434 233 I HN 0.515 nan 8.210 nan 0.000 0.498 234 Q N 5.105 124.841 119.800 -0.106 0.000 2.352 234 Q HA 0.251 -5.117 4.340 -16.180 0.000 0.260 234 Q C -0.107 175.889 176.000 -0.006 0.000 0.976 234 Q CA -0.300 55.484 55.803 -0.031 0.000 0.881 234 Q CB 1.103 29.850 28.738 0.016 0.000 1.235 234 Q HN 0.523 nan 8.270 nan 0.000 0.419 235 E N 1.531 121.703 120.200 -0.048 0.000 2.369 235 E HA 0.208 -5.150 4.350 -16.180 0.000 0.255 235 E C -0.657 175.850 176.600 -0.154 0.000 1.172 235 E CA -0.184 56.147 56.400 -0.116 0.000 0.932 235 E CB 0.775 30.430 29.700 -0.075 0.000 1.040 235 E HN 0.275 nan 8.360 nan 0.000 0.454 236 K N 1.569 121.799 120.400 -0.284 0.000 2.378 236 K HA 0.422 -4.966 4.320 -16.180 0.000 0.252 236 K C -0.953 175.602 176.600 -0.075 0.000 0.931 236 K CA -0.748 55.320 56.287 -0.365 0.000 0.794 236 K CB 1.494 33.392 32.500 -1.004 0.000 1.181 236 K HN 0.340 nan 8.250 nan 0.000 0.425 237 N N 2.363 121.112 118.700 0.082 0.000 2.310 237 N HA 0.207 -4.761 4.740 -16.180 0.000 0.292 237 N C -1.110 174.500 175.510 0.167 0.000 1.049 237 N CA -0.596 52.542 53.050 0.147 0.000 0.849 237 N CB 1.661 40.182 38.487 0.057 0.000 1.532 237 N HN 0.599 nan 8.380 nan 0.000 0.479 238 N N 0.725 119.490 118.700 0.107 0.000 2.725 238 N HA -0.226 -5.194 4.740 -16.180 0.000 0.251 238 N C -0.692 174.830 175.510 0.021 0.000 1.031 238 N CA 0.896 53.944 53.050 -0.002 0.000 0.720 238 N CB -1.679 36.809 38.487 0.002 0.000 0.930 238 N HN 0.569 nan 8.380 nan 0.000 0.543 239 Y N -2.029 118.237 120.300 -0.057 0.000 2.458 239 Y HA 0.602 -4.557 4.550 -16.183 0.000 0.322 239 Y C 0.783 176.656 175.900 -0.046 0.000 1.259 239 Y CA -1.139 56.935 58.100 -0.045 0.000 1.302 239 Y CB 0.211 38.633 38.460 -0.062 0.000 1.314 239 Y HN -0.056 nan 8.280 nan 0.000 0.509 240 T N 3.696 118.312 114.554 0.104 0.000 2.743 240 T HA 0.127 -5.231 4.350 -16.180 0.000 0.290 240 T C 0.601 175.336 174.700 0.059 0.000 0.908 240 T CA -0.590 61.517 62.100 0.012 0.000 1.092 240 T CB -0.127 68.768 68.868 0.044 0.000 0.882 240 T HN 0.675 nan 8.240 nan 0.000 0.531 241 K N 2.073 122.301 120.400 -0.286 0.000 2.564 241 K HA 0.265 -5.123 4.320 -16.180 0.000 0.205 241 K C -0.782 175.239 176.600 -0.965 0.000 1.053 241 K CA -0.301 55.666 56.287 -0.534 0.000 1.072 241 K CB 0.533 32.596 32.500 -0.729 0.000 0.822 241 K HN 0.424 nan 8.250 nan 0.000 0.497 242 D N 0.588 120.742 120.400 -0.411 0.000 2.736 242 D HA 0.298 -4.770 4.640 -16.180 0.000 0.223 242 D C -0.984 175.436 176.300 0.200 0.000 1.231 242 D CA -0.645 53.198 54.000 -0.262 0.000 0.818 242 D CB 2.010 42.672 40.800 -0.231 0.000 1.587 242 D HN 0.167 nan 8.370 nan 0.000 0.463 243 I N 2.189 122.956 120.570 0.329 0.000 2.779 243 I HA 0.221 -5.317 4.170 -16.180 0.000 0.285 243 I C -0.369 175.779 176.117 0.051 0.000 1.134 243 I CA -0.301 61.145 61.300 0.243 0.000 1.398 243 I CB 0.399 38.522 38.000 0.205 0.000 1.404 243 I HN 0.323 nan 8.210 nan 0.000 0.587 244 L N 7.004 128.196 121.223 -0.053 0.000 2.360 244 L HA 0.412 -4.956 4.340 -16.180 0.000 0.271 244 L C -0.562 176.360 176.870 0.088 0.000 1.057 244 L CA -0.891 53.898 54.840 -0.086 0.000 0.803 244 L CB 1.434 43.252 42.059 -0.401 0.000 1.207 244 L HN 0.422 nan 8.230 nan 0.000 0.445 245 I N 3.363 124.019 120.570 0.142 0.000 2.330 245 I HA 0.332 -5.206 4.170 -16.180 0.000 0.289 245 I C -1.890 174.345 176.117 0.197 0.000 1.001 245 I CA -2.300 59.117 61.300 0.195 0.000 1.193 245 I CB 0.833 38.934 38.000 0.167 0.000 1.345 245 I HN 0.327 nan 8.210 nan 0.000 0.461 246 P HA 0.108 nan 4.420 nan 0.000 0.273 246 P C 0.100 177.413 177.300 0.022 0.000 1.250 246 P CA -0.204 62.606 63.100 -0.483 0.000 0.793 246 P CB 0.506 31.540 31.700 -1.110 0.000 1.011 247 S N -0.276 115.409 115.700 -0.025 0.000 2.587 247 S HA 0.014 -5.224 4.470 -16.180 0.000 0.260 247 S C 1.584 176.331 174.600 0.244 0.000 1.353 247 S CA 0.220 58.486 58.200 0.111 0.000 0.995 247 S CB -0.297 62.943 63.200 0.067 0.000 0.912 247 S HN 0.573 nan 8.310 nan 0.000 0.568 248 S N 0.483 116.294 115.700 0.184 0.000 2.382 248 S HA -0.158 -5.397 4.470 -16.180 0.000 0.228 248 S C 1.441 176.158 174.600 0.196 0.000 1.027 248 S CA 1.120 59.431 58.200 0.185 0.000 0.991 248 S CB -0.858 62.397 63.200 0.092 0.000 0.823 248 S HN 0.830 nan 8.310 nan 0.000 0.469 249 E N 1.758 122.044 120.200 0.143 0.000 2.150 249 E HA 0.006 -5.352 4.350 -16.180 0.000 0.193 249 E C 2.392 179.082 176.600 0.151 0.000 0.985 249 E CA 0.880 57.353 56.400 0.121 0.000 0.814 249 E CB -0.382 29.369 29.700 0.085 0.000 0.752 249 E HN 0.716 nan 8.360 nan 0.000 0.466 250 A N 0.680 123.602 122.820 0.169 0.000 1.873 250 A HA -0.174 -5.563 4.320 -16.180 0.000 0.215 250 A C 1.810 179.575 177.584 0.301 0.000 1.186 250 A CA 1.139 53.295 52.037 0.200 0.000 0.616 250 A CB -0.801 18.231 19.000 0.054 0.000 0.823 250 A HN 0.252 nan 8.150 nan 0.000 0.442 251 Y N 0.319 120.787 120.300 0.280 0.000 2.274 251 Y HA -0.078 -5.212 4.550 -16.140 0.000 0.290 251 Y C 2.700 178.644 175.900 0.073 0.000 1.145 251 Y CA 0.922 59.138 58.100 0.193 0.000 1.203 251 Y CB -0.561 38.012 38.460 0.188 0.000 0.984 251 Y HN 0.358 nan 8.280 nan 0.000 0.533 252 G N -0.039 108.899 108.800 0.230 0.000 2.404 252 G HA2 -0.229 -5.977 3.960 -16.180 0.000 0.215 252 G HA3 -0.229 -5.977 3.960 -16.180 0.000 0.215 252 G C 1.610 176.562 174.900 0.087 0.000 1.174 252 G CA 0.781 45.958 45.100 0.128 0.000 0.780 252 G HN 0.311 nan 8.290 nan 0.000 0.537 253 K N -0.807 119.659 120.400 0.111 0.000 2.148 253 K HA 0.040 -5.348 4.320 -16.180 0.000 0.204 253 K C 1.807 178.456 176.600 0.082 0.000 1.050 253 K CA 0.712 57.066 56.287 0.112 0.000 0.942 253 K CB -0.123 32.470 32.500 0.156 0.000 0.724 253 K HN 0.383 nan 8.250 nan 0.000 0.446 254 F N 1.130 120.954 119.950 -0.209 0.000 2.727 254 F HA -0.022 -5.171 4.527 -16.126 0.000 0.302 254 F C 1.938 177.527 175.800 -0.352 0.000 1.097 254 F CA -0.069 57.654 58.000 -0.461 0.000 1.330 254 F CB 0.230 38.608 39.000 -1.036 0.000 1.084 254 F HN -0.033 nan 8.300 nan 0.000 0.578 255 S N 0.867 116.487 115.700 -0.133 0.000 2.392 255 S HA -0.324 -5.562 4.470 -16.180 0.000 0.232 255 S C 2.137 176.626 174.600 -0.186 0.000 1.041 255 S CA 1.622 59.765 58.200 -0.094 0.000 1.026 255 S CB -0.676 62.515 63.200 -0.015 0.000 0.845 255 S HN 0.514 nan 8.310 nan 0.000 0.465 256 K N 2.085 122.336 120.400 -0.250 0.000 2.283 256 K HA 0.052 -5.336 4.320 -16.180 0.000 0.202 256 K C 0.150 176.558 176.600 -0.320 0.000 1.048 256 K CA 0.629 56.775 56.287 -0.234 0.000 0.948 256 K CB -0.689 31.693 32.500 -0.196 0.000 0.742 256 K HN 0.409 nan 8.250 nan 0.000 0.458 257 N N 0.000 118.343 118.700 -0.595 0.000 1.763 257 N HA 0.000 -4.968 4.740 -16.180 0.000 0.220 257 N CA 0.000 52.702 53.050 -0.580 0.000 0.885 257 N CB 0.000 37.754 38.487 -1.222 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667