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_B 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 GIDFXXXXXX XXXXXXQKNL LKLAPNFXXX XXXXXXHSKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI ELAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFSKNI 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 0.000 176.760 176.600 0.267 0.000 0.988 2 K CA 0.000 56.363 56.287 0.127 0.000 0.838 2 K CB 0.000 32.579 32.500 0.132 0.000 1.064 3 K N 1.016 121.564 120.400 0.247 0.000 2.168 3 K HA 0.405 4.726 4.320 0.002 0.000 0.258 3 K C -0.845 175.887 176.600 0.221 0.000 1.010 3 K CA -0.704 55.756 56.287 0.288 0.000 0.929 3 K CB 1.606 34.264 32.500 0.264 0.000 0.998 3 K HN 0.250 nan 8.250 nan 0.000 0.479 4 V N 3.863 123.813 119.914 0.060 0.000 2.656 4 V HA 0.438 4.559 4.120 0.002 0.000 0.307 4 V C -1.189 174.787 176.094 -0.196 0.000 1.051 4 V CA -0.792 61.331 62.300 -0.294 0.000 0.893 4 V CB 1.404 32.525 31.823 -1.171 0.000 0.999 4 V HN 0.581 nan 8.190 nan 0.000 0.426 5 I N 7.384 127.822 120.570 -0.219 0.000 2.339 5 I HA 0.464 4.635 4.170 0.002 0.000 0.290 5 I C -0.375 175.620 176.117 -0.204 0.000 0.994 5 I CA -0.330 60.850 61.300 -0.199 0.000 1.191 5 I CB 1.553 39.352 38.000 -0.335 0.000 1.343 5 I HN 0.424 nan 8.210 nan 0.000 0.458 6 I N 6.028 126.491 120.570 -0.178 0.000 2.339 6 I HA 0.518 4.690 4.170 0.002 0.000 0.290 6 I C 0.151 176.215 176.117 -0.088 0.000 0.994 6 I CA -0.344 60.877 61.300 -0.133 0.000 1.191 6 I CB 1.583 39.484 38.000 -0.165 0.000 1.343 6 I HN 0.593 nan 8.210 nan 0.000 0.458 7 A N 5.105 127.894 122.820 -0.051 0.000 2.318 7 A HA 0.810 5.131 4.320 0.002 0.000 0.317 7 A C 0.091 177.651 177.584 -0.040 0.000 1.159 7 A CA -0.437 51.571 52.037 -0.048 0.000 0.799 7 A CB 1.229 20.221 19.000 -0.014 0.000 1.194 7 A HN 0.781 nan 8.150 nan 0.000 0.479 8 G N 0.186 108.949 108.800 -0.062 0.000 2.537 8 G HA2 0.426 4.387 3.960 0.002 0.000 0.297 8 G HA3 0.426 4.387 3.960 0.002 0.000 0.297 8 G C -0.066 174.817 174.900 -0.029 0.000 1.310 8 G CA -0.535 44.531 45.100 -0.057 0.000 1.027 8 G HN 0.624 nan 8.290 nan 0.000 0.505 9 N N -0.078 118.610 118.700 -0.020 0.000 2.328 9 N HA 0.167 4.908 4.740 0.002 0.000 0.247 9 N C 0.806 176.304 175.510 -0.020 0.000 1.165 9 N CA -0.159 52.894 53.050 0.005 0.000 0.873 9 N CB 1.166 39.670 38.487 0.028 0.000 1.125 9 N HN 0.525 nan 8.380 nan 0.000 0.513 10 G N 1.557 110.319 108.800 -0.063 0.000 2.599 10 G HA2 0.154 4.115 3.960 0.002 0.000 0.264 10 G HA3 0.154 4.115 3.960 0.002 0.000 0.264 10 G C -1.021 173.832 174.900 -0.078 0.000 1.200 10 G CA -0.803 44.253 45.100 -0.074 0.000 0.896 10 G HN -0.046 nan 8.290 nan 0.000 0.536 11 P HA -0.167 nan 4.420 nan 0.000 0.219 11 P C 1.874 179.104 177.300 -0.118 0.000 1.146 11 P CA 1.809 64.864 63.100 -0.076 0.000 0.808 11 P CB 0.012 31.686 31.700 -0.043 0.000 0.779 12 S N -0.416 115.212 115.700 -0.119 0.000 2.469 12 S HA -0.136 4.335 4.470 0.002 0.000 0.238 12 S C 1.925 176.411 174.600 -0.190 0.000 0.998 12 S CA 0.703 58.821 58.200 -0.137 0.000 0.957 12 S CB -1.560 61.565 63.200 -0.126 0.000 0.764 12 S HN 0.033 nan 8.310 nan 0.000 0.514 13 L N 1.484 122.583 121.223 -0.207 0.000 2.127 13 L HA 0.051 4.392 4.340 0.002 0.000 0.211 13 L C 1.901 178.471 176.870 -0.500 0.000 1.089 13 L CA 1.713 56.394 54.840 -0.265 0.000 0.757 13 L CB -0.523 41.421 42.059 -0.192 0.000 0.899 13 L HN 0.212 nan 8.230 nan 0.000 0.434 14 K N -0.430 119.646 120.400 -0.540 0.000 2.444 14 K HA 0.099 4.420 4.320 0.002 0.000 0.193 14 K C 0.191 176.643 176.600 -0.247 0.000 1.024 14 K CA 0.299 56.194 56.287 -0.653 0.000 1.077 14 K CB 0.177 32.421 32.500 -0.427 0.000 0.833 14 K HN 0.423 nan 8.250 nan 0.000 0.517 15 E N 1.251 121.325 120.200 -0.210 0.000 3.385 15 E HA 0.195 4.546 4.350 0.002 0.000 0.206 15 E C -0.717 175.769 176.600 -0.190 0.000 0.997 15 E CA -0.159 56.162 56.400 -0.133 0.000 1.278 15 E CB 0.566 30.208 29.700 -0.097 0.000 1.165 15 E HN 0.159 nan 8.360 nan 0.000 0.452 16 I N 1.586 121.970 120.570 -0.309 0.000 2.416 16 I HA 0.022 4.193 4.170 0.002 0.000 0.288 16 I C 0.448 176.232 176.117 -0.554 0.000 1.051 16 I CA -0.316 60.678 61.300 -0.510 0.000 1.375 16 I CB 0.602 38.100 38.000 -0.837 0.000 1.407 16 I HN 0.026 nan 8.210 nan 0.000 0.516 17 D N 6.504 126.694 120.400 -0.350 0.000 2.435 17 D HA 0.006 4.647 4.640 0.002 0.000 0.230 17 D C 0.722 176.880 176.300 -0.235 0.000 1.215 17 D CA 0.052 53.931 54.000 -0.202 0.000 0.947 17 D CB 0.260 40.993 40.800 -0.110 0.000 1.048 17 D HN 0.299 nan 8.370 nan 0.000 0.512 18 Y N 1.321 121.599 120.300 -0.035 0.000 2.465 18 Y HA -0.168 4.383 4.550 0.002 0.000 0.289 18 Y C 2.515 178.402 175.900 -0.023 0.000 1.150 18 Y CA 0.671 58.744 58.100 -0.044 0.000 1.293 18 Y CB -0.180 38.304 38.460 0.039 0.000 0.977 18 Y HN 0.330 nan 8.280 nan 0.000 0.556 19 S N -0.369 115.387 115.700 0.094 0.000 2.442 19 S HA -0.140 4.331 4.470 0.002 0.000 0.236 19 S C 1.781 176.385 174.600 0.007 0.000 1.007 19 S CA 1.032 59.267 58.200 0.058 0.000 0.965 19 S CB -0.163 63.060 63.200 0.038 0.000 0.773 19 S HN 0.511 nan 8.310 nan 0.000 0.504 20 R N 0.126 120.602 120.500 -0.041 0.000 2.312 20 R HA 0.260 4.601 4.340 0.002 0.000 0.205 20 R C -0.067 176.150 176.300 -0.138 0.000 0.904 20 R CA -0.244 55.808 56.100 -0.080 0.000 1.052 20 R CB -0.089 30.159 30.300 -0.087 0.000 1.014 20 R HN 0.198 nan 8.270 nan 0.000 0.503 21 L N 4.139 125.277 121.223 -0.142 0.000 2.584 21 L HA 0.078 4.420 4.340 0.002 0.000 0.272 21 L C -2.009 174.742 176.870 -0.197 0.000 1.195 21 L CA -1.637 53.056 54.840 -0.245 0.000 0.920 21 L CB 0.236 42.212 42.059 -0.138 0.000 1.173 21 L HN -0.069 nan 8.230 nan 0.000 0.489 22 P HA 0.075 nan 4.420 nan 0.000 0.272 22 P C -0.483 176.891 177.300 0.123 0.000 1.254 22 P CA -0.073 62.906 63.100 -0.201 0.000 0.795 22 P CB 0.740 32.151 31.700 -0.482 0.000 1.022 23 N N -0.326 118.444 118.700 0.116 0.000 2.187 23 N HA -0.056 4.685 4.740 0.002 0.000 0.190 23 N C 0.131 175.687 175.510 0.078 0.000 1.052 23 N CA 1.188 54.312 53.050 0.124 0.000 0.863 23 N CB -0.717 37.802 38.487 0.054 0.000 1.041 23 N HN 0.512 nan 8.380 nan 0.000 0.447 24 D N -0.124 120.296 120.400 0.034 0.000 2.396 24 D HA 0.294 4.935 4.640 0.002 0.000 0.225 24 D C -1.309 175.002 176.300 0.018 0.000 1.121 24 D CA -0.447 53.514 54.000 -0.066 0.000 0.853 24 D CB 0.015 40.799 40.800 -0.027 0.000 1.043 24 D HN 0.121 nan 8.370 nan 0.000 0.500 25 F N 0.650 120.591 119.950 -0.016 0.000 2.643 25 F HA 0.620 5.148 4.527 0.002 0.000 0.314 25 F C -0.922 174.882 175.800 0.005 0.000 1.096 25 F CA -1.174 56.809 58.000 -0.028 0.000 0.953 25 F CB 1.118 40.043 39.000 -0.124 0.000 1.345 25 F HN -0.072 nan 8.300 nan 0.000 0.468 26 D N 0.873 121.435 120.400 0.270 0.000 2.272 26 D HA 0.652 5.293 4.640 0.002 0.000 0.247 26 D C -1.014 175.420 176.300 0.225 0.000 0.990 26 D CA -0.296 53.823 54.000 0.198 0.000 0.931 26 D CB 2.644 43.554 40.800 0.184 0.000 1.195 26 D HN 0.454 nan 8.370 nan 0.000 0.477 27 V N 1.880 121.937 119.914 0.239 0.000 2.540 27 V HA 0.394 4.515 4.120 0.002 0.000 0.302 27 V C -0.844 175.459 176.094 0.348 0.000 1.035 27 V CA -0.770 61.657 62.300 0.211 0.000 0.873 27 V CB 1.535 33.498 31.823 0.234 0.000 0.992 27 V HN 0.327 nan 8.190 nan 0.000 0.428 28 F N 4.684 124.605 119.950 -0.049 0.000 2.444 28 F HA 0.747 5.275 4.527 0.002 0.000 0.342 28 F C 0.397 176.132 175.800 -0.108 0.000 1.121 28 F CA -1.021 56.958 58.000 -0.036 0.000 0.997 28 F CB 1.758 40.717 39.000 -0.069 0.000 1.130 28 F HN 0.331 nan 8.300 nan 0.000 0.454 29 R N 1.920 122.399 120.500 -0.034 0.000 2.892 29 R HA 0.785 5.126 4.340 0.002 0.000 0.265 29 R C -0.896 175.307 176.300 -0.160 0.000 1.025 29 R CA -0.597 55.370 56.100 -0.222 0.000 0.982 29 R CB 1.597 31.447 30.300 -0.751 0.000 1.185 29 R HN 0.776 nan 8.270 nan 0.000 0.484 30 C N -0.622 118.661 119.300 -0.029 0.000 3.090 30 C HA 0.590 5.051 4.460 0.002 0.000 0.305 30 C C 0.593 175.728 174.990 0.241 0.000 1.292 30 C CA -0.837 58.219 59.018 0.064 0.000 1.482 30 C CB 1.308 29.068 27.740 0.034 0.000 1.897 30 C HN 0.941 nan 8.230 nan 0.000 0.469 31 N N 0.950 119.815 118.700 0.275 0.000 1.111 31 N HA -0.292 4.449 4.740 0.002 0.000 0.131 31 N C 0.182 175.808 175.510 0.194 0.000 0.608 31 N CA 2.061 55.319 53.050 0.347 0.000 0.899 31 N CB -0.913 37.671 38.487 0.163 0.000 1.303 31 N HN 0.977 nan 8.380 nan 0.000 0.543 32 Q N 1.699 121.337 119.800 -0.269 0.000 2.404 32 Q HA 0.209 4.550 4.340 0.002 0.000 0.272 32 Q C 1.224 176.711 176.000 -0.854 0.000 0.939 32 Q CA -0.034 55.123 55.803 -1.077 0.000 0.945 32 Q CB -1.105 26.584 28.738 -1.749 0.000 1.195 32 Q HN 0.563 nan 8.270 nan 0.000 0.415 33 F N -1.230 118.540 119.950 -0.299 0.000 2.161 33 F HA -0.263 4.265 4.527 0.002 0.000 0.300 33 F C 1.455 177.249 175.800 -0.010 0.000 1.089 33 F CA 0.706 58.647 58.000 -0.098 0.000 1.282 33 F CB -0.931 38.055 39.000 -0.024 0.000 1.010 33 F HN 0.312 nan 8.300 nan 0.000 0.485 34 Y N -2.396 117.342 120.300 -0.935 0.000 2.639 34 Y HA 0.052 4.603 4.550 0.002 0.000 0.297 34 Y C 1.327 177.395 175.900 0.280 0.000 1.151 34 Y CA -0.509 57.373 58.100 -0.364 0.000 1.335 34 Y CB -1.848 36.298 38.460 -0.523 0.000 0.994 34 Y HN 0.028 nan 8.280 nan 0.000 0.548 35 F N 2.212 122.002 119.950 -0.266 0.000 2.604 35 F HA 0.002 4.530 4.527 0.002 0.000 0.298 35 F C 1.109 176.990 175.800 0.135 0.000 1.131 35 F CA -0.575 57.401 58.000 -0.040 0.000 1.457 35 F CB -0.955 37.963 39.000 -0.137 0.000 1.095 35 F HN 0.313 nan 8.300 nan 0.000 0.574 36 E N 1.026 121.413 120.200 0.313 0.000 2.452 36 E HA -0.072 4.279 4.350 0.002 0.000 0.261 36 E C 0.583 177.187 176.600 0.007 0.000 0.987 36 E CA 0.357 56.917 56.400 0.266 0.000 0.926 36 E CB 0.382 30.302 29.700 0.367 0.000 0.934 36 E HN 0.301 nan 8.360 nan 0.000 0.452 37 D N 3.115 123.533 120.400 0.030 0.000 2.323 37 D HA -0.044 4.597 4.640 0.002 0.000 0.209 37 D C -0.095 175.933 176.300 -0.454 0.000 0.973 37 D CA 0.621 54.506 54.000 -0.193 0.000 0.874 37 D CB 0.222 41.061 40.800 0.065 0.000 0.930 37 D HN 0.347 nan 8.370 nan 0.000 0.521 38 K N -0.762 119.310 120.400 -0.547 0.000 2.482 38 K HA 0.261 4.582 4.320 0.002 0.000 0.257 38 K C -1.298 174.877 176.600 -0.709 0.000 0.969 38 K CA -0.907 54.938 56.287 -0.737 0.000 0.842 38 K CB 1.546 33.539 32.500 -0.845 0.000 1.359 38 K HN -0.210 nan 8.250 nan 0.000 0.441 39 Y N 1.993 122.102 120.300 -0.318 0.000 2.623 39 Y HA 0.053 4.604 4.550 0.002 0.000 0.341 39 Y C 0.576 176.514 175.900 0.064 0.000 1.292 39 Y CA -0.164 57.898 58.100 -0.063 0.000 1.840 39 Y CB -0.809 37.631 38.460 -0.033 0.000 1.865 39 Y HN 0.582 nan 8.280 nan 0.000 0.440 40 Y N 0.033 120.547 120.300 0.357 0.000 2.298 40 Y HA -0.196 4.355 4.550 0.002 0.000 0.287 40 Y C 1.400 177.489 175.900 0.314 0.000 1.164 40 Y CA 1.335 59.646 58.100 0.351 0.000 1.229 40 Y CB -0.221 38.386 38.460 0.244 0.000 0.977 40 Y HN 0.385 nan 8.280 nan 0.000 0.538 41 L N -1.095 120.398 121.223 0.450 0.000 3.358 41 L HA 0.427 4.768 4.340 0.002 0.000 0.301 41 L C 0.601 177.743 176.870 0.454 0.000 1.276 41 L CA -0.026 55.000 54.840 0.309 0.000 1.028 41 L CB 0.355 42.533 42.059 0.198 0.000 1.421 41 L HN 0.203 nan 8.230 nan 0.000 0.604 42 G N 0.600 109.719 108.800 0.532 0.000 2.746 42 G HA2 -0.231 3.731 3.960 0.002 0.000 0.685 42 G HA3 -0.231 3.731 3.960 0.002 0.000 0.685 42 G C 0.102 175.069 174.900 0.111 0.000 1.350 42 G CA -0.306 44.971 45.100 0.296 0.000 0.837 42 G HN 0.241 nan 8.290 nan 0.000 0.564 43 K N -0.215 120.027 120.400 -0.263 0.000 2.365 43 K HA 0.059 4.380 4.320 0.002 0.000 0.197 43 K C 1.298 177.934 176.600 0.060 0.000 1.042 43 K CA 0.820 56.888 56.287 -0.365 0.000 0.987 43 K CB 0.284 32.363 32.500 -0.702 0.000 0.779 43 K HN 0.448 nan 8.250 nan 0.000 0.484 44 K N 1.618 122.053 120.400 0.058 0.000 2.276 44 K HA 0.167 4.488 4.320 0.002 0.000 0.285 44 K C -1.240 175.441 176.600 0.135 0.000 1.062 44 K CA -0.452 55.887 56.287 0.086 0.000 0.918 44 K CB 0.683 33.199 32.500 0.027 0.000 1.055 44 K HN 0.005 nan 8.250 nan 0.000 0.477 45 C N 4.025 123.396 119.300 0.118 0.000 2.456 45 C HA 0.296 4.757 4.460 0.002 0.000 0.325 45 C C 1.172 176.217 174.990 0.091 0.000 1.217 45 C CA -0.883 58.187 59.018 0.087 0.000 1.687 45 C CB 1.502 29.221 27.740 -0.035 0.000 2.270 45 C HN 0.961 nan 8.230 nan 0.000 0.499 46 K N 1.544 122.040 120.400 0.160 0.000 2.137 46 K HA 0.371 4.692 4.320 0.002 0.000 0.202 46 K C 0.417 177.052 176.600 0.058 0.000 1.052 46 K CA 1.257 57.655 56.287 0.184 0.000 0.961 46 K CB 0.112 32.836 32.500 0.373 0.000 0.741 46 K HN 0.892 nan 8.250 nan 0.000 0.452 47 A N -0.227 122.569 122.820 -0.040 0.000 2.594 47 A HA 0.567 4.888 4.320 0.002 0.000 0.295 47 A C -1.463 175.925 177.584 -0.327 0.000 1.071 47 A CA -0.441 51.396 52.037 -0.333 0.000 0.685 47 A CB 1.488 20.023 19.000 -0.775 0.000 1.285 47 A HN 0.212 nan 8.150 nan 0.000 0.405 48 V N -1.266 118.400 119.914 -0.413 0.000 2.604 48 V HA 0.931 5.052 4.120 0.002 0.000 0.305 48 V C -1.184 174.569 176.094 -0.569 0.000 1.043 48 V CA -0.867 61.165 62.300 -0.447 0.000 0.888 48 V CB 1.177 32.703 31.823 -0.496 0.000 0.995 48 V HN 0.665 nan 8.190 nan 0.000 0.429 49 F N 3.753 123.369 119.950 -0.556 0.000 2.458 49 F HA 0.834 5.362 4.527 0.002 0.000 0.336 49 F C -0.582 174.972 175.800 -0.411 0.000 1.114 49 F CA -0.670 57.113 58.000 -0.362 0.000 0.987 49 F CB 1.906 40.804 39.000 -0.170 0.000 1.130 49 F HN 0.501 nan 8.300 nan 0.000 0.458 50 Y N 0.608 121.069 120.300 0.268 0.000 2.477 50 Y HA 0.336 4.887 4.550 0.002 0.000 0.347 50 Y C -0.054 175.972 175.900 0.211 0.000 0.981 50 Y CA -1.668 56.568 58.100 0.226 0.000 1.033 50 Y CB 1.413 39.981 38.460 0.180 0.000 1.245 50 Y HN 0.516 nan 8.280 nan 0.000 0.455 51 N N 4.125 123.004 118.700 0.299 0.000 2.508 51 N HA 0.088 4.829 4.740 0.002 0.000 0.264 51 N C -1.957 173.651 175.510 0.163 0.000 1.216 51 N CA -1.194 51.944 53.050 0.147 0.000 0.943 51 N CB 0.864 39.420 38.487 0.114 0.000 1.113 51 N HN 0.371 nan 8.380 nan 0.000 0.447 52 P HA -0.209 nan 4.420 nan 0.000 0.216 52 P C 1.352 178.524 177.300 -0.213 0.000 1.150 52 P CA 1.217 64.213 63.100 -0.173 0.000 0.837 52 P CB 0.124 31.666 31.700 -0.263 0.000 0.786 53 S N -0.989 114.666 115.700 -0.075 0.000 2.400 53 S HA -0.129 4.342 4.470 0.002 0.000 0.232 53 S C 1.500 176.126 174.600 0.043 0.000 1.025 53 S CA 1.261 59.446 58.200 -0.026 0.000 0.993 53 S CB -1.233 61.984 63.200 0.027 0.000 0.808 53 S HN 0.136 nan 8.310 nan 0.000 0.478 54 L N -0.667 120.603 121.223 0.078 0.000 3.069 54 L HA 0.436 4.777 4.340 0.002 0.000 0.271 54 L C 1.339 178.245 176.870 0.059 0.000 1.201 54 L CA -0.182 54.707 54.840 0.082 0.000 1.015 54 L CB -0.061 42.022 42.059 0.039 0.000 1.371 54 L HN 0.184 nan 8.230 nan 0.000 0.574 55 F N 1.121 121.074 119.950 0.006 0.000 2.091 55 F HA -0.326 4.202 4.527 0.002 0.000 0.299 55 F C 2.205 177.984 175.800 -0.034 0.000 1.103 55 F CA 2.030 60.040 58.000 0.017 0.000 1.228 55 F CB -0.160 38.956 39.000 0.193 0.000 0.984 55 F HN 0.101 nan 8.300 nan 0.000 0.477 56 F N 1.034 120.991 119.950 0.010 0.000 2.087 56 F HA -0.315 4.213 4.527 0.002 0.000 0.299 56 F C 2.125 177.787 175.800 -0.230 0.000 1.100 56 F CA 2.150 60.024 58.000 -0.210 0.000 1.226 56 F CB -0.204 38.602 39.000 -0.323 0.000 0.983 56 F HN 0.007 nan 8.300 nan 0.000 0.479 57 E N -0.306 119.759 120.200 -0.225 0.000 2.158 57 E HA -0.160 4.191 4.350 0.002 0.000 0.191 57 E C 2.120 178.547 176.600 -0.289 0.000 0.982 57 E CA 0.810 57.048 56.400 -0.271 0.000 0.823 57 E CB -0.227 29.433 29.700 -0.067 0.000 0.766 57 E HN 0.429 nan 8.360 nan 0.000 0.468 58 Q N -0.500 119.030 119.800 -0.449 0.000 2.167 58 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 58 Q C 1.875 177.364 176.000 -0.851 0.000 0.970 58 Q CA 1.059 56.389 55.803 -0.789 0.000 0.855 58 Q CB -0.258 27.654 28.738 -1.377 0.000 0.911 58 Q HN 0.439 nan 8.270 nan 0.000 0.438 59 Y N 0.156 119.919 120.300 -0.895 0.000 2.163 59 Y HA -0.296 4.255 4.550 0.002 0.000 0.288 59 Y C 2.277 177.994 175.900 -0.305 0.000 1.136 59 Y CA 1.650 59.362 58.100 -0.647 0.000 1.147 59 Y CB -0.445 37.588 38.460 -0.711 0.000 0.987 59 Y HN 0.140 nan 8.280 nan 0.000 0.509 60 Y N 0.349 120.461 120.300 -0.313 0.000 2.128 60 Y HA -0.309 4.242 4.550 0.002 0.000 0.284 60 Y C 2.371 178.091 175.900 -0.300 0.000 1.154 60 Y CA 2.252 60.175 58.100 -0.295 0.000 1.149 60 Y CB -0.480 37.741 38.460 -0.398 0.000 0.976 60 Y HN 0.093 nan 8.280 nan 0.000 0.505 61 T N 1.247 115.590 114.554 -0.351 0.000 2.746 61 T HA -0.220 4.131 4.350 0.002 0.000 0.267 61 T C 1.709 176.160 174.700 -0.415 0.000 1.039 61 T CA 1.457 63.301 62.100 -0.427 0.000 1.142 61 T CB -0.605 68.015 68.868 -0.413 0.000 0.866 61 T HN 0.338 nan 8.240 nan 0.000 0.444 62 L N 1.137 122.111 121.223 -0.414 0.000 2.083 62 L HA -0.046 4.295 4.340 0.002 0.000 0.209 62 L C 2.106 178.827 176.870 -0.248 0.000 1.083 62 L CA 1.770 56.444 54.840 -0.278 0.000 0.752 62 L CB -0.453 41.503 42.059 -0.172 0.000 0.899 62 L HN -0.065 nan 8.230 nan 0.000 0.433 63 K N -0.922 119.277 120.400 -0.334 0.000 2.097 63 K HA -0.231 4.090 4.320 0.002 0.000 0.206 63 K C 2.197 178.695 176.600 -0.170 0.000 1.049 63 K CA 1.690 57.825 56.287 -0.253 0.000 0.933 63 K CB -0.685 31.661 32.500 -0.256 0.000 0.717 63 K HN 0.545 nan 8.250 nan 0.000 0.442 64 H N 0.923 119.816 119.070 -0.294 0.000 2.395 64 H HA 0.090 4.647 4.556 0.002 0.000 0.299 64 H C 1.956 177.199 175.328 -0.143 0.000 1.070 64 H CA 1.189 57.094 56.048 -0.238 0.000 1.356 64 H CB -0.145 29.427 29.762 -0.316 0.000 1.401 64 H HN -0.003 nan 8.280 nan 0.000 0.524 65 L N -0.259 120.841 121.223 -0.205 0.000 2.079 65 L HA -0.178 4.163 4.340 0.002 0.000 0.210 65 L C 2.342 179.176 176.870 -0.061 0.000 1.081 65 L CA 1.364 56.141 54.840 -0.106 0.000 0.752 65 L CB -0.373 41.690 42.059 0.007 0.000 0.896 65 L HN 0.351 nan 8.230 nan 0.000 0.433 66 I N -1.082 119.447 120.570 -0.068 0.000 2.233 66 I HA -0.223 3.948 4.170 0.002 0.000 0.243 66 I C 2.654 178.723 176.117 -0.081 0.000 1.093 66 I CA 0.831 62.109 61.300 -0.036 0.000 1.380 66 I CB -0.301 37.679 38.000 -0.033 0.000 1.067 66 I HN 0.295 nan 8.210 nan 0.000 0.413 67 Q N 0.385 120.108 119.800 -0.128 0.000 2.170 67 Q HA -0.199 4.143 4.340 0.002 0.000 0.203 67 Q C 1.634 177.539 176.000 -0.157 0.000 0.976 67 Q CA 1.321 57.052 55.803 -0.119 0.000 0.858 67 Q CB -0.716 27.962 28.738 -0.099 0.000 0.907 67 Q HN 0.400 nan 8.270 nan 0.000 0.433 68 N N 0.572 119.103 118.700 -0.282 0.000 2.449 68 N HA -0.077 4.664 4.740 0.002 0.000 0.191 68 N C -0.425 175.006 175.510 -0.132 0.000 1.161 68 N CA 0.121 53.012 53.050 -0.265 0.000 0.863 68 N CB 0.215 38.394 38.487 -0.514 0.000 0.980 68 N HN -0.011 nan 8.380 nan 0.000 0.458 69 Q N -1.106 118.638 119.800 -0.094 0.000 2.494 69 Q HA -0.243 4.098 4.340 0.002 0.000 0.266 69 Q C 0.225 176.197 176.000 -0.047 0.000 1.053 69 Q CA 1.012 56.780 55.803 -0.058 0.000 1.029 69 Q CB -2.147 26.559 28.738 -0.054 0.000 1.423 69 Q HN 0.667 nan 8.270 nan 0.000 0.516 70 E N -1.112 119.078 120.200 -0.017 0.000 2.122 70 E HA 0.049 4.400 4.350 0.002 0.000 0.190 70 E C -0.024 176.458 176.600 -0.197 0.000 0.977 70 E CA 0.970 57.363 56.400 -0.010 0.000 0.820 70 E CB 0.314 30.086 29.700 0.121 0.000 0.770 70 E HN 0.399 nan 8.360 nan 0.000 0.462 71 Y N -0.585 119.787 120.300 0.120 0.000 2.655 71 Y HA 0.229 4.780 4.550 0.002 0.000 0.336 71 Y C -0.801 175.135 175.900 0.061 0.000 1.154 71 Y CA -1.255 56.926 58.100 0.135 0.000 1.055 71 Y CB 1.809 40.455 38.460 0.310 0.000 1.295 71 Y HN -0.149 nan 8.280 nan 0.000 0.465 72 E N -0.284 120.060 120.200 0.240 0.000 2.356 72 E HA 0.727 5.078 4.350 0.002 0.000 0.275 72 E C -1.696 174.974 176.600 0.116 0.000 0.904 72 E CA -0.945 55.529 56.400 0.125 0.000 0.757 72 E CB 2.837 32.571 29.700 0.057 0.000 1.232 72 E HN 0.484 nan 8.360 nan 0.000 0.442 73 T N 0.388 114.987 114.554 0.075 0.000 2.982 73 T HA 0.141 4.492 4.350 0.002 0.000 0.321 73 T C -0.120 174.605 174.700 0.043 0.000 1.229 73 T CA -0.415 61.712 62.100 0.044 0.000 1.044 73 T CB 1.894 70.766 68.868 0.006 0.000 1.184 73 T HN 0.750 nan 8.240 nan 0.000 0.477 74 E N 2.961 123.185 120.200 0.039 0.000 2.086 74 E HA 0.210 4.561 4.350 0.002 0.000 0.190 74 E C -0.014 176.620 176.600 0.057 0.000 0.975 74 E CA 0.558 56.989 56.400 0.052 0.000 0.813 74 E CB 0.252 29.986 29.700 0.056 0.000 0.768 74 E HN 0.583 nan 8.360 nan 0.000 0.457 75 L N 1.268 122.493 121.223 0.003 0.000 2.330 75 L HA 0.529 4.871 4.340 0.002 0.000 0.271 75 L C -0.131 176.709 176.870 -0.051 0.000 1.013 75 L CA -0.824 54.011 54.840 -0.009 0.000 0.816 75 L CB 1.916 43.885 42.059 -0.149 0.000 1.287 75 L HN 0.052 nan 8.230 nan 0.000 0.435 79 S N 6.018 121.630 115.700 -0.146 0.000 4.139 79 S HA 0.181 4.652 4.470 0.002 0.000 0.215 79 S C 0.407 174.557 174.600 -0.750 0.000 1.390 79 S CA -0.194 57.598 58.200 -0.679 0.000 0.885 79 S CB -0.683 61.958 63.200 -0.931 0.000 1.560 79 S HN 0.832 nan 8.310 nan 0.000 0.449 80 N N 0.974 119.399 118.700 -0.457 0.000 2.485 80 N HA 0.271 5.012 4.740 0.002 0.000 0.280 80 N C -0.593 174.577 175.510 -0.566 0.000 1.205 80 N CA -0.695 52.115 53.050 -0.399 0.000 0.959 80 N CB 0.540 38.916 38.487 -0.185 0.000 1.206 80 N HN 0.264 nan 8.380 nan 0.000 0.545 81 Y N -1.842 118.258 120.300 -0.333 0.000 2.610 81 Y HA 0.280 4.831 4.550 0.001 0.000 0.254 81 Y C -0.307 175.046 175.900 -0.911 0.000 1.110 81 Y CA -0.534 57.227 58.100 -0.567 0.000 1.238 81 Y CB 0.110 38.386 38.460 -0.305 0.000 1.322 81 Y HN 0.441 nan 8.280 nan 0.000 0.547 82 N N 1.922 120.300 118.700 -0.536 0.000 2.746 82 N HA -0.169 4.572 4.740 0.002 0.000 0.250 82 N C -1.331 174.068 175.510 -0.184 0.000 1.055 82 N CA 0.668 53.487 53.050 -0.385 0.000 0.699 82 N CB -0.801 37.355 38.487 -0.551 0.000 0.919 82 N HN 0.302 nan 8.380 nan 0.000 0.548 83 Q N -0.961 118.761 119.800 -0.130 0.000 2.274 83 Q HA 0.574 4.915 4.340 0.002 0.000 0.268 83 Q C 0.762 176.688 176.000 -0.123 0.000 1.015 83 Q CA 0.016 55.752 55.803 -0.111 0.000 0.775 83 Q CB 1.620 30.211 28.738 -0.245 0.000 1.256 83 Q HN 0.252 nan 8.270 nan 0.000 0.442 84 A N 2.554 125.371 122.820 -0.005 0.000 1.978 84 A HA -0.224 4.097 4.320 0.002 0.000 0.220 84 A C 1.385 178.978 177.584 0.015 0.000 1.170 84 A CA 1.990 54.038 52.037 0.017 0.000 0.636 84 A CB -0.613 18.418 19.000 0.051 0.000 0.810 84 A HN 0.801 nan 8.150 nan 0.000 0.448 85 H N -1.339 117.711 119.070 -0.033 0.000 2.551 85 H HA 0.246 4.803 4.556 0.002 0.000 0.266 85 H C 1.357 176.671 175.328 -0.023 0.000 0.977 85 H CA 0.930 56.955 56.048 -0.038 0.000 1.163 85 H CB -0.346 29.378 29.762 -0.064 0.000 1.381 85 H HN 0.484 nan 8.280 nan 0.000 0.581 86 L N -0.048 120.928 121.223 -0.411 0.000 2.537 86 L HA 0.277 4.618 4.340 0.002 0.000 0.224 86 L C -0.180 176.630 176.870 -0.100 0.000 1.065 86 L CA 0.254 54.944 54.840 -0.249 0.000 0.860 86 L CB 0.439 42.328 42.059 -0.283 0.000 1.086 86 L HN 0.077 nan 8.230 nan 0.000 0.482 87 E N -0.368 119.778 120.200 -0.090 0.000 2.408 87 E HA 0.210 4.561 4.350 0.002 0.000 0.275 87 E C -0.874 175.711 176.600 -0.025 0.000 0.935 87 E CA -0.733 55.632 56.400 -0.058 0.000 0.775 87 E CB 1.290 30.977 29.700 -0.022 0.000 1.277 87 E HN -0.081 nan 8.360 nan 0.000 0.455 88 N N 1.721 120.407 118.700 -0.022 0.000 2.468 88 N HA -0.069 4.672 4.740 0.002 0.000 0.265 88 N C 0.555 176.116 175.510 0.085 0.000 1.199 88 N CA 0.357 53.418 53.050 0.018 0.000 0.928 88 N CB 1.128 39.615 38.487 0.000 0.000 1.059 88 N HN 0.623 nan 8.380 nan 0.000 0.467 89 E N 3.992 124.218 120.200 0.044 0.000 2.058 89 E HA -0.219 4.132 4.350 0.002 0.000 0.194 89 E C 1.214 177.845 176.600 0.052 0.000 0.997 89 E CA 1.703 58.130 56.400 0.044 0.000 0.801 89 E CB -0.193 29.520 29.700 0.022 0.000 0.746 89 E HN 0.740 nan 8.360 nan 0.000 0.450 90 N N -1.031 117.685 118.700 0.027 0.000 2.244 90 N HA -0.131 4.610 4.740 0.002 0.000 0.183 90 N C 1.537 177.045 175.510 -0.002 0.000 1.016 90 N CA 1.091 54.138 53.050 -0.006 0.000 0.866 90 N CB -0.378 38.072 38.487 -0.061 0.000 0.980 90 N HN 0.269 nan 8.380 nan 0.000 0.430 91 F N 0.300 120.180 119.950 -0.118 0.000 2.095 91 F HA -0.187 4.341 4.527 0.002 0.000 0.298 91 F C 1.936 177.780 175.800 0.074 0.000 1.104 91 F CA 1.294 59.251 58.000 -0.073 0.000 1.232 91 F CB -0.387 38.603 39.000 -0.016 0.000 0.987 91 F HN -0.111 nan 8.300 nan 0.000 0.475 92 V N 0.984 120.958 119.914 0.100 0.000 2.307 92 V HA -0.294 3.827 4.120 0.002 0.000 0.245 92 V C 2.468 178.570 176.094 0.013 0.000 1.045 92 V CA 2.225 64.520 62.300 -0.008 0.000 1.024 92 V CB -0.836 31.019 31.823 0.054 0.000 0.651 92 V HN 0.358 nan 8.190 nan 0.000 0.449 93 K N 0.703 121.127 120.400 0.040 0.000 2.044 93 K HA -0.242 4.079 4.320 0.002 0.000 0.210 93 K C 1.917 178.568 176.600 0.085 0.000 1.049 93 K CA 2.253 58.577 56.287 0.061 0.000 0.927 93 K CB -0.304 32.222 32.500 0.044 0.000 0.713 93 K HN 0.649 nan 8.250 nan 0.000 0.443 94 T N -2.118 112.475 114.554 0.065 0.000 3.086 94 T HA 0.032 4.383 4.350 0.002 0.000 0.250 94 T C 1.338 176.121 174.700 0.140 0.000 1.074 94 T CA -0.341 61.836 62.100 0.128 0.000 0.988 94 T CB -0.295 68.706 68.868 0.222 0.000 0.988 94 T HN 0.254 nan 8.240 nan 0.000 0.530 95 F N 2.083 121.941 119.950 -0.153 0.000 2.063 95 F HA -0.227 4.301 4.527 0.001 0.000 0.298 95 F C 1.728 177.434 175.800 -0.156 0.000 1.105 95 F CA 1.641 59.467 58.000 -0.290 0.000 1.215 95 F CB -0.470 38.172 39.000 -0.597 0.000 0.972 95 F HN 0.207 nan 8.300 nan 0.000 0.483 96 Y N -0.004 120.370 120.300 0.124 0.000 2.497 96 Y HA -0.181 4.370 4.550 0.002 0.000 0.292 96 Y C 2.065 177.904 175.900 -0.101 0.000 1.137 96 Y CA 1.092 59.201 58.100 0.015 0.000 1.285 96 Y CB -0.412 38.096 38.460 0.080 0.000 0.991 96 Y HN 0.135 nan 8.280 nan 0.000 0.556 97 D N -2.025 118.371 120.400 -0.007 0.000 2.327 97 D HA -0.074 4.568 4.640 0.002 0.000 0.205 97 D C 1.223 177.304 176.300 -0.364 0.000 0.989 97 D CA 0.881 54.790 54.000 -0.151 0.000 0.873 97 D CB -0.084 40.617 40.800 -0.165 0.000 0.955 97 D HN 0.376 nan 8.370 nan 0.000 0.515 98 Y N -0.777 119.244 120.300 -0.464 0.000 2.448 98 Y HA 0.099 4.650 4.550 0.001 0.000 0.289 98 Y C 0.426 175.581 175.900 -1.241 0.000 1.114 98 Y CA 0.481 58.089 58.100 -0.821 0.000 1.235 98 Y CB 0.392 38.270 38.460 -0.970 0.000 1.045 98 Y HN -0.200 nan 8.280 nan 0.000 0.554 99 F N -0.937 118.779 119.950 -0.391 0.000 2.710 99 F HA 0.379 4.907 4.527 0.002 0.000 0.345 99 F C -2.183 173.449 175.800 -0.280 0.000 1.362 99 F CA -2.831 54.857 58.000 -0.520 0.000 1.175 99 F CB 0.737 39.183 39.000 -0.924 0.000 1.561 99 F HN -0.167 nan 8.300 nan 0.000 0.593 100 P HA -0.181 nan 4.420 nan 0.000 0.218 100 P C 0.787 178.175 177.300 0.147 0.000 1.146 100 P CA 1.542 64.693 63.100 0.085 0.000 0.813 100 P CB 0.157 31.885 31.700 0.047 0.000 0.778 101 D N -2.294 118.223 120.400 0.197 0.000 2.388 101 D HA 0.281 4.922 4.640 0.002 0.000 0.221 101 D C 0.428 176.894 176.300 0.276 0.000 1.133 101 D CA -0.431 53.700 54.000 0.219 0.000 0.831 101 D CB -0.281 40.654 40.800 0.225 0.000 0.962 101 D HN 0.037 nan 8.370 nan 0.000 0.502 102 A N -0.296 122.692 122.820 0.280 0.000 2.312 102 A HA 0.766 5.087 4.320 0.002 0.000 0.310 102 A C -1.079 176.693 177.584 0.313 0.000 1.139 102 A CA -0.696 51.578 52.037 0.396 0.000 0.886 102 A CB 1.057 20.377 19.000 0.534 0.000 1.350 102 A HN 0.264 nan 8.150 nan 0.000 0.479 103 H N -1.360 117.976 119.070 0.444 0.000 2.895 103 H HA 0.529 5.086 4.556 0.002 0.000 0.373 103 H C -1.083 174.179 175.328 -0.110 0.000 1.174 103 H CA -0.478 55.780 56.048 0.349 0.000 1.144 103 H CB 1.543 31.571 29.762 0.444 0.000 1.793 103 H HN 0.486 nan 8.280 nan 0.000 0.551 104 L N 1.847 122.989 121.223 -0.135 0.000 2.281 104 L HA 0.203 4.544 4.340 0.002 0.000 0.285 104 L C 1.511 178.447 176.870 0.109 0.000 1.074 104 L CA -0.078 54.532 54.840 -0.383 0.000 0.817 104 L CB 1.077 42.929 42.059 -0.344 0.000 1.168 104 L HN 1.002 nan 8.230 nan 0.000 0.434 105 G N 2.174 111.058 108.800 0.139 0.000 2.462 105 G HA2 -0.317 3.644 3.960 0.002 0.000 0.220 105 G HA3 -0.317 3.644 3.960 0.002 0.000 0.220 105 G C 1.283 176.455 174.900 0.454 0.000 1.121 105 G CA 0.458 45.810 45.100 0.420 0.000 0.758 105 G HN 0.747 nan 8.290 nan 0.000 0.559 106 Y N 1.282 121.680 120.300 0.164 0.000 2.333 106 Y HA -0.128 4.423 4.550 0.001 0.000 0.290 106 Y C 2.316 178.293 175.900 0.127 0.000 1.144 106 Y CA 1.209 59.397 58.100 0.146 0.000 1.228 106 Y CB 0.168 38.657 38.460 0.049 0.000 0.985 106 Y HN 0.169 nan 8.280 nan 0.000 0.542 107 D N -0.225 120.187 120.400 0.020 0.000 2.228 107 D HA -0.196 4.445 4.640 0.002 0.000 0.203 107 D C 1.466 177.450 176.300 -0.527 0.000 0.988 107 D CA 1.600 55.429 54.000 -0.286 0.000 0.864 107 D CB -0.304 40.280 40.800 -0.360 0.000 0.928 107 D HN 0.419 nan 8.370 nan 0.000 0.469 108 F N -1.364 118.610 119.950 0.039 0.000 2.453 108 F HA 0.131 4.660 4.527 0.002 0.000 0.284 108 F C 1.937 177.733 175.800 -0.007 0.000 1.065 108 F CA -0.357 57.653 58.000 0.016 0.000 1.411 108 F CB -0.568 38.461 39.000 0.049 0.000 1.131 108 F HN -0.178 nan 8.300 nan 0.000 0.582 109 F N 2.742 122.699 119.950 0.013 0.000 2.120 109 F HA -0.251 4.277 4.527 0.001 0.000 0.300 109 F C 2.467 178.194 175.800 -0.122 0.000 1.095 109 F CA 1.908 59.862 58.000 -0.076 0.000 1.249 109 F CB -0.394 38.553 39.000 -0.089 0.000 0.995 109 F HN -0.060 nan 8.300 nan 0.000 0.480 110 K N -0.061 120.231 120.400 -0.179 0.000 2.504 110 K HA -0.146 4.175 4.320 0.002 0.000 0.195 110 K C 1.557 178.077 176.600 -0.132 0.000 1.036 110 K CA 1.277 57.388 56.287 -0.295 0.000 0.984 110 K CB -0.520 31.549 32.500 -0.718 0.000 0.788 110 K HN 0.431 nan 8.250 nan 0.000 0.488 111 Q N 0.753 120.488 119.800 -0.108 0.000 2.369 111 Q HA 0.093 4.434 4.340 0.002 0.000 0.206 111 Q C 0.208 176.185 176.000 -0.039 0.000 0.963 111 Q CA 0.473 56.241 55.803 -0.057 0.000 0.894 111 Q CB 0.096 28.814 28.738 -0.033 0.000 0.965 111 Q HN 0.360 nan 8.270 nan 0.000 0.475 112 L N 1.531 122.703 121.223 -0.085 0.000 2.397 112 L HA 0.165 4.506 4.340 0.002 0.000 0.263 112 L C 1.034 177.992 176.870 0.147 0.000 1.136 112 L CA -0.293 54.528 54.840 -0.032 0.000 1.019 112 L CB 0.307 42.224 42.059 -0.237 0.000 1.352 112 L HN 0.046 nan 8.230 nan 0.000 0.420 113 K N 0.598 121.108 120.400 0.184 0.000 2.020 113 K HA -0.195 4.126 4.320 0.002 0.000 0.212 113 K C 1.047 177.810 176.600 0.272 0.000 1.050 113 K CA 1.701 58.106 56.287 0.197 0.000 0.929 113 K CB 0.161 32.758 32.500 0.161 0.000 0.714 113 K HN 0.564 nan 8.250 nan 0.000 0.443 114 D N 0.152 120.768 120.400 0.360 0.000 2.117 114 D HA -0.157 4.484 4.640 0.002 0.000 0.197 114 D C 1.713 178.339 176.300 0.543 0.000 0.987 114 D CA 0.924 55.185 54.000 0.435 0.000 0.829 114 D CB -0.266 40.786 40.800 0.420 0.000 0.961 114 D HN 0.091 nan 8.370 nan 0.000 0.460 115 F N 1.535 121.764 119.950 0.464 0.000 2.206 115 F HA -0.025 4.503 4.527 0.002 0.000 0.298 115 F C 1.927 177.888 175.800 0.268 0.000 1.090 115 F CA 0.926 59.120 58.000 0.324 0.000 1.323 115 F CB -0.378 38.750 39.000 0.213 0.000 1.028 115 F HN -0.106 nan 8.300 nan 0.000 0.492 116 N N -0.067 118.715 118.700 0.137 0.000 2.084 116 N HA -0.208 4.533 4.740 0.002 0.000 0.190 116 N C 2.053 177.766 175.510 0.338 0.000 1.030 116 N CA 1.057 54.286 53.050 0.299 0.000 0.849 116 N CB -0.200 38.490 38.487 0.338 0.000 1.012 116 N HN 0.328 nan 8.380 nan 0.000 0.423 117 A N 0.186 123.164 122.820 0.262 0.000 1.902 117 A HA -0.200 4.121 4.320 0.002 0.000 0.217 117 A C 2.036 179.745 177.584 0.208 0.000 1.181 117 A CA 1.206 53.380 52.037 0.227 0.000 0.623 117 A CB -1.165 17.948 19.000 0.188 0.000 0.818 117 A HN 0.637 nan 8.150 nan 0.000 0.443 118 Y N -0.653 119.639 120.300 -0.014 0.000 2.128 118 Y HA -0.242 4.309 4.550 0.002 0.000 0.284 118 Y C 2.043 177.977 175.900 0.057 0.000 1.154 118 Y CA 2.203 60.249 58.100 -0.090 0.000 1.149 118 Y CB -0.606 37.453 38.460 -0.668 0.000 0.976 118 Y HN 0.350 nan 8.280 nan 0.000 0.505 119 F N 1.246 121.156 119.950 -0.067 0.000 2.075 119 F HA -0.181 4.347 4.527 0.001 0.000 0.297 119 F C 2.138 177.964 175.800 0.043 0.000 1.113 119 F CA 1.986 59.957 58.000 -0.047 0.000 1.218 119 F CB -0.482 38.510 39.000 -0.014 0.000 0.984 119 F HN -0.136 nan 8.300 nan 0.000 0.472 120 K N 0.093 120.511 120.400 0.030 0.000 2.032 120 K HA -0.231 4.090 4.320 0.002 0.000 0.209 120 K C 2.131 178.675 176.600 -0.094 0.000 1.048 120 K CA 1.793 58.044 56.287 -0.059 0.000 0.927 120 K CB -1.409 31.223 32.500 0.220 0.000 0.712 120 K HN 0.396 nan 8.250 nan 0.000 0.441 121 F N 1.794 121.673 119.950 -0.118 0.000 2.095 121 F HA -0.208 4.319 4.527 0.001 0.000 0.298 121 F C 2.119 177.771 175.800 -0.246 0.000 1.104 121 F CA 1.767 59.695 58.000 -0.120 0.000 1.232 121 F CB -0.513 38.338 39.000 -0.248 0.000 0.987 121 F HN 0.175 nan 8.300 nan 0.000 0.475 122 H N -0.906 117.948 119.070 -0.360 0.000 2.423 122 H HA -0.080 4.477 4.556 0.002 0.000 0.297 122 H C 2.231 177.331 175.328 -0.380 0.000 1.075 122 H CA 1.486 57.319 56.048 -0.359 0.000 1.342 122 H CB -0.165 29.401 29.762 -0.326 0.000 1.395 122 H HN 0.251 nan 8.280 nan 0.000 0.530 123 E N 0.965 120.893 120.200 -0.453 0.000 2.051 123 E HA -0.092 4.259 4.350 0.002 0.000 0.189 123 E C 2.179 178.548 176.600 -0.385 0.000 0.979 123 E CA 0.705 56.819 56.400 -0.476 0.000 0.803 123 E CB -0.010 29.181 29.700 -0.848 0.000 0.761 123 E HN 0.440 nan 8.360 nan 0.000 0.451 124 I N -0.079 120.230 120.570 -0.435 0.000 2.142 124 I HA -0.288 3.883 4.170 0.002 0.000 0.240 124 I C 2.113 177.812 176.117 -0.697 0.000 1.078 124 I CA 1.333 62.303 61.300 -0.549 0.000 1.343 124 I CB -0.312 37.306 38.000 -0.636 0.000 1.046 124 I HN 0.121 nan 8.210 nan 0.000 0.405 125 Y N -1.425 118.449 120.300 -0.710 0.000 2.448 125 Y HA 0.036 4.587 4.550 0.001 0.000 0.289 125 Y C 1.440 176.740 175.900 -1.000 0.000 1.114 125 Y CA 0.519 58.040 58.100 -0.964 0.000 1.235 125 Y CB 0.150 37.722 38.460 -1.480 0.000 1.045 125 Y HN 0.017 nan 8.280 nan 0.000 0.554 126 F N -1.071 118.701 119.950 -0.295 0.000 2.746 126 F HA 0.234 4.763 4.527 0.002 0.000 0.320 126 F C 0.608 176.299 175.800 -0.182 0.000 1.097 126 F CA -0.899 56.965 58.000 -0.227 0.000 1.195 126 F CB -0.415 38.441 39.000 -0.240 0.000 1.056 126 F HN -0.113 nan 8.300 nan 0.000 0.562 127 N N 1.695 120.340 118.700 -0.091 0.000 2.735 127 N HA -0.252 4.489 4.740 0.002 0.000 0.248 127 N C -0.507 174.961 175.510 -0.071 0.000 1.083 127 N CA 0.498 53.488 53.050 -0.100 0.000 0.703 127 N CB -0.915 37.525 38.487 -0.078 0.000 1.005 127 N HN 0.475 nan 8.380 nan 0.000 0.550 128 Q N 0.299 120.062 119.800 -0.061 0.000 2.290 128 Q HA 0.410 4.751 4.340 0.002 0.000 0.259 128 Q C -0.134 175.833 176.000 -0.056 0.000 0.941 128 Q CA -0.509 55.276 55.803 -0.030 0.000 0.912 128 Q CB 1.774 30.523 28.738 0.018 0.000 1.244 128 Q HN 0.259 nan 8.270 nan 0.000 0.441 129 R N 2.490 123.002 120.500 0.019 0.000 2.740 129 R HA 0.545 4.886 4.340 0.002 0.000 0.282 129 R C -0.598 175.944 176.300 0.403 0.000 0.969 129 R CA -0.609 55.586 56.100 0.158 0.000 0.918 129 R CB 1.164 31.468 30.300 0.007 0.000 1.175 129 R HN 0.715 nan 8.270 nan 0.000 0.464 130 I N -0.423 120.495 120.570 0.580 0.000 2.797 130 I HA 0.521 4.692 4.170 0.002 0.000 0.310 130 I C 0.328 176.736 176.117 0.485 0.000 0.990 130 I CA -0.774 60.855 61.300 0.548 0.000 1.228 130 I CB 1.748 40.126 38.000 0.629 0.000 1.406 130 I HN 0.639 nan 8.210 nan 0.000 0.534 131 T N 0.304 115.025 114.554 0.279 0.000 2.862 131 T HA 0.265 4.616 4.350 0.002 0.000 0.276 131 T C 0.959 175.737 174.700 0.130 0.000 0.974 131 T CA -0.457 61.666 62.100 0.037 0.000 0.966 131 T CB 1.395 70.208 68.868 -0.091 0.000 1.072 131 T HN 0.644 nan 8.240 nan 0.000 0.538 132 S N 0.450 116.174 115.700 0.039 0.000 2.400 132 S HA -0.014 4.457 4.470 0.002 0.000 0.232 132 S C 2.322 176.934 174.600 0.020 0.000 1.025 132 S CA 1.340 59.565 58.200 0.040 0.000 0.993 132 S CB -1.126 62.065 63.200 -0.015 0.000 0.808 132 S HN 0.932 nan 8.310 nan 0.000 0.478 133 G N 1.217 110.015 108.800 -0.003 0.000 2.446 133 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 133 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 133 G C 1.428 176.336 174.900 0.013 0.000 1.168 133 G CA 1.154 46.234 45.100 -0.032 0.000 0.771 133 G HN 0.451 nan 8.290 nan 0.000 0.551 134 V N -0.308 119.671 119.914 0.108 0.000 2.379 134 V HA 0.019 4.141 4.120 0.002 0.000 0.245 134 V C 1.722 177.939 176.094 0.205 0.000 1.044 134 V CA 0.687 63.081 62.300 0.156 0.000 1.036 134 V CB -0.660 31.336 31.823 0.288 0.000 0.664 134 V HN 0.419 nan 8.190 nan 0.000 0.453 138 A N 0.900 123.599 122.820 -0.202 0.000 1.865 138 A HA -0.077 4.244 4.320 0.002 0.000 0.217 138 A C 1.941 179.429 177.584 -0.159 0.000 1.191 138 A CA 2.620 54.473 52.037 -0.306 0.000 0.623 138 A CB -0.812 18.007 19.000 -0.302 0.000 0.826 138 A HN 0.454 nan 8.150 nan 0.000 0.444 139 V N -0.074 119.825 119.914 -0.025 0.000 2.392 139 V HA -0.264 3.857 4.120 0.002 0.000 0.249 139 V C 3.034 179.255 176.094 0.212 0.000 1.059 139 V CA 1.929 64.314 62.300 0.142 0.000 1.051 139 V CB -1.274 30.747 31.823 0.329 0.000 0.658 139 V HN 0.640 nan 8.190 nan 0.000 0.455 140 A N 0.101 123.061 122.820 0.232 0.000 1.877 140 A HA -0.192 4.129 4.320 0.002 0.000 0.216 140 A C 2.176 179.874 177.584 0.190 0.000 1.186 140 A CA 2.037 54.205 52.037 0.217 0.000 0.620 140 A CB -0.549 18.346 19.000 -0.174 0.000 0.822 140 A HN 0.502 nan 8.150 nan 0.000 0.443 141 I N -0.190 120.379 120.570 -0.001 0.000 2.208 141 I HA -0.300 3.871 4.170 0.002 0.000 0.245 141 I C 2.936 179.003 176.117 -0.083 0.000 1.097 141 I CA 1.135 62.384 61.300 -0.086 0.000 1.363 141 I CB -0.375 37.461 38.000 -0.274 0.000 1.051 141 I HN 0.364 nan 8.210 nan 0.000 0.413 142 A N 0.644 123.418 122.820 -0.075 0.000 1.972 142 A HA -0.114 4.207 4.320 0.002 0.000 0.219 142 A C 2.211 179.847 177.584 0.086 0.000 1.169 142 A CA 1.271 53.301 52.037 -0.012 0.000 0.635 142 A CB -0.710 18.322 19.000 0.053 0.000 0.810 142 A HN 0.432 nan 8.150 nan 0.000 0.446 143 L N -1.570 119.723 121.223 0.118 0.000 2.552 143 L HA 0.149 4.490 4.340 0.002 0.000 0.227 143 L C 1.684 178.532 176.870 -0.036 0.000 1.146 143 L CA 0.629 55.517 54.840 0.081 0.000 0.858 143 L CB -0.072 42.082 42.059 0.158 0.000 0.969 143 L HN 0.605 nan 8.230 nan 0.000 0.451 144 G N -1.851 106.933 108.800 -0.027 0.000 2.179 144 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 144 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 144 G C -0.012 174.801 174.900 -0.145 0.000 0.990 144 G CA -0.643 44.398 45.100 -0.100 0.000 0.646 144 G HN 0.165 nan 8.290 nan 0.000 0.517 145 Y N 0.781 121.063 120.300 -0.030 0.000 2.497 145 Y HA 0.437 4.988 4.550 0.002 0.000 0.334 145 Y C 1.721 177.597 175.900 -0.040 0.000 1.199 145 Y CA 0.435 58.511 58.100 -0.040 0.000 1.425 145 Y CB 0.809 39.218 38.460 -0.086 0.000 1.291 145 Y HN -0.083 nan 8.280 nan 0.000 0.562 146 K N 1.179 121.658 120.400 0.132 0.000 2.350 146 K HA 0.143 4.464 4.320 0.002 0.000 0.196 146 K C -0.364 176.268 176.600 0.052 0.000 1.084 146 K CA 0.546 56.872 56.287 0.066 0.000 0.967 146 K CB 0.495 33.024 32.500 0.049 0.000 0.950 146 K HN 0.708 nan 8.250 nan 0.000 0.512 147 E N 1.008 121.274 120.200 0.110 0.000 2.191 147 E HA 0.414 4.765 4.350 0.002 0.000 0.263 147 E C -0.812 175.824 176.600 0.061 0.000 0.881 147 E CA -0.315 56.130 56.400 0.074 0.000 0.757 147 E CB 2.133 31.972 29.700 0.231 0.000 1.147 147 E HN -0.011 nan 8.360 nan 0.000 0.414 148 I N 3.172 123.670 120.570 -0.119 0.000 2.436 148 I HA 0.294 4.465 4.170 0.002 0.000 0.289 148 I C -1.157 174.844 176.117 -0.193 0.000 1.010 148 I CA -0.913 60.316 61.300 -0.120 0.000 1.098 148 I CB 0.907 38.804 38.000 -0.171 0.000 1.266 148 I HN 0.426 nan 8.210 nan 0.000 0.434 149 Y N 6.324 126.574 120.300 -0.084 0.000 2.342 149 Y HA 0.524 5.075 4.550 0.002 0.000 0.338 149 Y C -0.138 175.684 175.900 -0.129 0.000 0.965 149 Y CA -0.684 57.378 58.100 -0.064 0.000 1.159 149 Y CB 1.164 39.547 38.460 -0.127 0.000 1.157 149 Y HN 0.310 nan 8.280 nan 0.000 0.486 150 L N 4.053 125.277 121.223 0.002 0.000 2.325 150 L HA 0.738 5.079 4.340 0.002 0.000 0.279 150 L C 0.073 176.902 176.870 -0.068 0.000 1.054 150 L CA -0.457 54.352 54.840 -0.051 0.000 0.804 150 L CB 1.352 43.378 42.059 -0.056 0.000 1.200 150 L HN 0.737 nan 8.230 nan 0.000 0.436 151 S N -0.270 115.370 115.700 -0.099 0.000 2.596 151 S HA 0.697 5.168 4.470 0.002 0.000 0.270 151 S C 0.314 174.838 174.600 -0.126 0.000 1.155 151 S CA -0.159 57.967 58.200 -0.124 0.000 0.827 151 S CB 1.721 64.832 63.200 -0.149 0.000 1.130 151 S HN 1.089 nan 8.310 nan 0.000 0.467 152 G N 0.342 109.058 108.800 -0.139 0.000 2.166 152 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 152 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 152 G C -0.114 174.688 174.900 -0.163 0.000 0.986 152 G CA 0.537 45.558 45.100 -0.132 0.000 0.683 152 G HN 0.998 nan 8.290 nan 0.000 0.527 153 I N 0.546 120.983 120.570 -0.222 0.000 2.330 153 I HA 0.360 4.532 4.170 0.002 0.000 0.286 153 I C -0.130 175.647 176.117 -0.567 0.000 1.025 153 I CA -0.448 60.633 61.300 -0.365 0.000 1.197 153 I CB 1.392 39.178 38.000 -0.356 0.000 1.358 153 I HN 0.012 nan 8.210 nan 0.000 0.467 154 D N 5.386 125.471 120.400 -0.525 0.000 2.503 154 D HA 0.279 4.920 4.640 0.002 0.000 0.218 154 D C -0.393 175.748 176.300 -0.265 0.000 1.183 154 D CA -0.038 53.716 54.000 -0.411 0.000 0.827 154 D CB 0.336 41.053 40.800 -0.137 0.000 1.034 154 D HN 0.288 nan 8.370 nan 0.000 0.510 169 K N 0.187 120.571 120.400 -0.028 0.000 2.074 169 K HA -0.224 4.097 4.320 0.002 0.000 0.209 169 K C 0.770 177.373 176.600 0.004 0.000 1.048 169 K CA 1.765 58.048 56.287 -0.007 0.000 0.926 169 K CB -0.026 32.466 32.500 -0.013 0.000 0.713 169 K HN 0.236 nan 8.250 nan 0.000 0.444 170 N N 1.260 119.963 118.700 0.005 0.000 2.084 170 N HA -0.148 4.593 4.740 0.002 0.000 0.190 170 N C 1.825 177.347 175.510 0.020 0.000 1.030 170 N CA 1.157 54.220 53.050 0.023 0.000 0.849 170 N CB -0.503 38.007 38.487 0.037 0.000 1.012 170 N HN 0.160 nan 8.380 nan 0.000 0.423 171 L N 1.384 122.614 121.223 0.012 0.000 2.046 171 L HA -0.028 4.313 4.340 0.002 0.000 0.208 171 L C 1.961 178.786 176.870 -0.075 0.000 1.077 171 L CA 1.327 56.127 54.840 -0.067 0.000 0.747 171 L CB -0.680 41.311 42.059 -0.112 0.000 0.896 171 L HN 0.120 nan 8.230 nan 0.000 0.432 172 L N -0.721 120.497 121.223 -0.008 0.000 2.131 172 L HA -0.196 4.145 4.340 0.002 0.000 0.210 172 L C 2.541 179.436 176.870 0.041 0.000 1.092 172 L CA 1.261 56.129 54.840 0.047 0.000 0.759 172 L CB -0.662 41.436 42.059 0.065 0.000 0.903 172 L HN 0.269 nan 8.230 nan 0.000 0.435 173 K N 1.043 121.457 120.400 0.025 0.000 2.025 173 K HA -0.113 4.208 4.320 0.002 0.000 0.207 173 K C 1.956 178.571 176.600 0.026 0.000 1.049 173 K CA 1.523 57.824 56.287 0.023 0.000 0.933 173 K CB -0.276 32.235 32.500 0.018 0.000 0.714 173 K HN 0.158 nan 8.250 nan 0.000 0.438 174 L N -0.336 120.904 121.223 0.028 0.000 2.072 174 L HA 0.088 4.429 4.340 0.002 0.000 0.205 174 L C 0.605 177.502 176.870 0.046 0.000 1.079 174 L CA 0.715 55.581 54.840 0.043 0.000 0.752 174 L CB -0.234 41.856 42.059 0.052 0.000 0.906 174 L HN 0.143 nan 8.230 nan 0.000 0.436 175 A N -0.121 122.720 122.820 0.036 0.000 2.536 175 A HA 0.397 4.718 4.320 0.002 0.000 0.329 175 A C -1.757 175.912 177.584 0.142 0.000 1.321 175 A CA -1.288 50.806 52.037 0.095 0.000 0.804 175 A CB 0.237 19.297 19.000 0.101 0.000 1.126 175 A HN -0.072 nan 8.150 nan 0.000 0.480 176 P HA -0.236 nan 4.420 nan 0.000 0.213 176 P C 0.827 178.208 177.300 0.134 0.000 1.170 176 P CA 1.713 64.876 63.100 0.106 0.000 0.898 176 P CB -0.159 31.583 31.700 0.070 0.000 0.787 177 N N -1.979 116.798 118.700 0.128 0.000 2.567 177 N HA -0.052 4.689 4.740 0.002 0.000 0.195 177 N C 0.667 176.256 175.510 0.131 0.000 1.242 177 N CA -0.524 52.590 53.050 0.107 0.000 0.884 177 N CB -0.639 37.893 38.487 0.075 0.000 1.007 177 N HN 0.009 nan 8.380 nan 0.000 0.450 189 S N -0.343 115.482 115.700 0.208 0.000 2.587 189 S HA 0.278 4.749 4.470 0.002 0.000 0.269 189 S C 0.597 175.242 174.600 0.075 0.000 1.154 189 S CA -0.669 57.595 58.200 0.107 0.000 0.824 189 S CB 3.024 66.248 63.200 0.040 0.000 1.118 189 S HN 0.732 nan 8.310 nan 0.000 0.462 190 K N 1.225 121.603 120.400 -0.036 0.000 2.025 190 K HA -0.149 4.172 4.320 0.002 0.000 0.207 190 K C 1.935 178.307 176.600 -0.379 0.000 1.049 190 K CA 1.668 57.767 56.287 -0.313 0.000 0.933 190 K CB -0.529 31.719 32.500 -0.421 0.000 0.714 190 K HN 0.651 nan 8.250 nan 0.000 0.438 191 N N 0.182 118.734 118.700 -0.245 0.000 2.069 191 N HA -0.160 4.581 4.740 0.002 0.000 0.191 191 N C 1.366 176.806 175.510 -0.116 0.000 1.031 191 N CA 2.155 55.079 53.050 -0.210 0.000 0.852 191 N CB -0.374 38.037 38.487 -0.127 0.000 1.018 191 N HN 0.192 nan 8.380 nan 0.000 0.423 192 T N 1.078 115.614 114.554 -0.030 0.000 2.684 192 T HA -0.120 4.231 4.350 0.002 0.000 0.267 192 T C 1.218 175.993 174.700 0.125 0.000 1.036 192 T CA 1.544 63.677 62.100 0.055 0.000 1.148 192 T CB -0.433 68.495 68.868 0.100 0.000 0.863 192 T HN 0.272 nan 8.240 nan 0.000 0.436 193 D N 0.768 121.249 120.400 0.136 0.000 2.097 193 D HA -0.038 4.603 4.640 0.002 0.000 0.195 193 D C 2.159 178.533 176.300 0.123 0.000 0.989 193 D CA 0.577 54.702 54.000 0.207 0.000 0.827 193 D CB -0.320 40.670 40.800 0.316 0.000 0.966 193 D HN 0.202 nan 8.370 nan 0.000 0.456 194 I N 0.996 121.531 120.570 -0.059 0.000 2.163 194 I HA -0.236 3.936 4.170 0.002 0.000 0.243 194 I C 2.299 178.375 176.117 -0.070 0.000 1.085 194 I CA 1.147 62.333 61.300 -0.190 0.000 1.347 194 I CB -0.871 36.746 38.000 -0.637 0.000 1.044 194 I HN 0.092 nan 8.210 nan 0.000 0.408 195 K N 0.978 121.362 120.400 -0.027 0.000 2.097 195 K HA -0.163 4.158 4.320 0.002 0.000 0.206 195 K C 2.177 178.872 176.600 0.158 0.000 1.049 195 K CA 1.545 57.877 56.287 0.075 0.000 0.933 195 K CB 0.030 32.590 32.500 0.100 0.000 0.717 195 K HN 0.260 nan 8.250 nan 0.000 0.442 196 A N 1.252 124.204 122.820 0.220 0.000 1.898 196 A HA -0.103 4.218 4.320 0.002 0.000 0.216 196 A C 2.103 179.774 177.584 0.145 0.000 1.181 196 A CA 1.174 53.390 52.037 0.298 0.000 0.620 196 A CB -0.546 18.763 19.000 0.515 0.000 0.819 196 A HN 0.303 nan 8.150 nan 0.000 0.442 197 L N -0.733 120.545 121.223 0.092 0.000 2.046 197 L HA -0.203 4.138 4.340 0.002 0.000 0.208 197 L C 2.598 179.467 176.870 -0.002 0.000 1.077 197 L CA 1.611 56.459 54.840 0.014 0.000 0.747 197 L CB -0.606 41.473 42.059 0.034 0.000 0.896 197 L HN 0.468 nan 8.230 nan 0.000 0.432 198 E N -0.340 119.875 120.200 0.026 0.000 2.077 198 E HA -0.266 4.085 4.350 0.002 0.000 0.193 198 E C 2.028 178.626 176.600 -0.004 0.000 0.989 198 E CA 1.478 57.885 56.400 0.012 0.000 0.800 198 E CB -0.180 29.540 29.700 0.034 0.000 0.746 198 E HN 0.385 nan 8.360 nan 0.000 0.452 199 F N 1.007 120.877 119.950 -0.132 0.000 2.134 199 F HA -0.197 4.331 4.527 0.002 0.000 0.299 199 F C 1.962 177.668 175.800 -0.156 0.000 1.097 199 F CA 0.797 58.682 58.000 -0.192 0.000 1.264 199 F CB 0.018 38.732 39.000 -0.477 0.000 1.001 199 F HN -0.018 nan 8.300 nan 0.000 0.479 200 L N 0.850 122.079 121.223 0.009 0.000 2.046 200 L HA -0.205 4.136 4.340 0.002 0.000 0.208 200 L C 2.417 179.241 176.870 -0.078 0.000 1.077 200 L CA 2.117 56.928 54.840 -0.048 0.000 0.747 200 L CB -1.246 40.685 42.059 -0.213 0.000 0.896 200 L HN 0.341 nan 8.230 nan 0.000 0.432 201 E N -0.788 119.340 120.200 -0.119 0.000 2.152 201 E HA -0.232 4.120 4.350 0.002 0.000 0.192 201 E C 2.233 178.729 176.600 -0.173 0.000 0.983 201 E CA 0.814 57.138 56.400 -0.127 0.000 0.818 201 E CB 0.008 29.635 29.700 -0.121 0.000 0.758 201 E HN 0.375 nan 8.360 nan 0.000 0.467 202 K N -0.424 119.836 120.400 -0.233 0.000 2.155 202 K HA -0.062 4.259 4.320 0.002 0.000 0.203 202 K C 1.579 177.944 176.600 -0.392 0.000 1.052 202 K CA 1.585 57.708 56.287 -0.273 0.000 0.948 202 K CB 0.132 32.472 32.500 -0.267 0.000 0.728 202 K HN 0.060 nan 8.250 nan 0.000 0.448 203 T N -0.210 113.989 114.554 -0.592 0.000 2.976 203 T HA 0.036 4.387 4.350 0.002 0.000 0.257 203 T C -0.040 174.164 174.700 -0.826 0.000 1.051 203 T CA 0.754 62.359 62.100 -0.825 0.000 1.141 203 T CB -0.080 68.023 68.868 -1.275 0.000 0.881 203 T HN 0.067 nan 8.240 nan 0.000 0.461 204 Y N 0.671 120.849 120.300 -0.202 0.000 2.534 204 Y HA 0.469 5.020 4.550 0.001 0.000 0.329 204 Y C 0.536 176.365 175.900 -0.119 0.000 1.154 204 Y CA -1.628 56.391 58.100 -0.134 0.000 1.192 204 Y CB 0.909 39.297 38.460 -0.120 0.000 1.275 204 Y HN -0.274 nan 8.280 nan 0.000 0.491 205 K N 3.062 123.512 120.400 0.082 0.000 2.278 205 K HA 0.333 4.654 4.320 0.002 0.000 0.237 205 K C -1.597 175.008 176.600 0.007 0.000 1.229 205 K CA 0.058 56.353 56.287 0.014 0.000 1.155 205 K CB -1.036 31.473 32.500 0.015 0.000 1.590 205 K HN 0.578 nan 8.250 nan 0.000 0.290 206 I N -1.347 119.210 120.570 -0.022 0.000 3.102 206 I HA 0.513 4.684 4.170 0.002 0.000 0.310 206 I C -1.520 174.528 176.117 -0.116 0.000 1.246 206 I CA -1.231 60.039 61.300 -0.050 0.000 0.979 206 I CB 1.663 39.638 38.000 -0.042 0.000 1.267 206 I HN -0.106 nan 8.210 nan 0.000 0.451 207 K N 3.179 123.482 120.400 -0.162 0.000 2.292 207 K HA 0.767 5.088 4.320 0.002 0.000 0.257 207 K C -1.856 174.489 176.600 -0.425 0.000 0.940 207 K CA -0.457 55.642 56.287 -0.312 0.000 0.811 207 K CB 1.243 33.542 32.500 -0.336 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 L N 4.993 125.920 121.223 -0.494 0.000 2.317 208 L HA 0.521 4.862 4.340 0.002 0.000 0.281 208 L C -0.908 175.600 176.870 -0.603 0.000 1.024 208 L CA -1.034 53.547 54.840 -0.432 0.000 0.810 208 L CB 0.945 42.858 42.059 -0.244 0.000 1.240 208 L HN 0.622 nan 8.230 nan 0.000 0.427 209 Y N 1.007 121.109 120.300 -0.330 0.000 2.576 209 Y HA 0.428 4.979 4.550 0.002 0.000 0.346 209 Y C -0.229 175.571 175.900 -0.166 0.000 1.018 209 Y CA -0.908 57.014 58.100 -0.297 0.000 1.050 209 Y CB 2.041 40.167 38.460 -0.556 0.000 1.280 209 Y HN 0.487 nan 8.280 nan 0.000 0.474 210 C N 4.231 123.597 119.300 0.110 0.000 2.298 210 C HA 0.515 4.976 4.460 0.002 0.000 0.323 210 C C 0.760 175.769 174.990 0.033 0.000 1.284 210 C CA -0.509 58.538 59.018 0.049 0.000 1.577 210 C CB -1.084 26.681 27.740 0.043 0.000 2.249 210 C HN 0.985 nan 8.230 nan 0.000 0.497 211 L N 3.803 125.021 121.223 -0.009 0.000 2.558 211 L HA 0.191 4.532 4.340 0.002 0.000 0.225 211 L C 0.462 177.256 176.870 -0.126 0.000 1.128 211 L CA 0.360 55.155 54.840 -0.075 0.000 0.868 211 L CB -0.025 41.949 42.059 -0.141 0.000 1.006 211 L HN 0.700 nan 8.230 nan 0.000 0.454 212 C N 1.101 120.344 119.300 -0.095 0.000 2.301 212 C HA 0.284 4.745 4.460 0.002 0.000 0.313 212 C C -0.815 174.141 174.990 -0.057 0.000 1.121 212 C CA -1.196 57.762 59.018 -0.100 0.000 1.507 212 C CB 0.562 28.236 27.740 -0.111 0.000 1.975 212 C HN 0.153 nan 8.230 nan 0.000 0.425 213 P HA -0.065 nan 4.420 nan 0.000 0.230 213 P C 0.558 177.841 177.300 -0.027 0.000 1.158 213 P CA 1.285 64.365 63.100 -0.033 0.000 0.769 213 P CB 0.292 31.972 31.700 -0.033 0.000 0.807 214 N N -0.609 118.072 118.700 -0.032 0.000 2.235 214 N HA 0.047 4.788 4.740 0.002 0.000 0.209 214 N C 0.328 175.832 175.510 -0.011 0.000 1.122 214 N CA 0.198 53.236 53.050 -0.021 0.000 0.845 214 N CB 0.457 38.929 38.487 -0.024 0.000 1.004 214 N HN 0.068 nan 8.380 nan 0.000 0.499 215 S N 0.485 116.181 115.700 -0.007 0.000 2.608 215 S HA 0.307 4.778 4.470 0.002 0.000 0.291 215 S C 1.379 176.026 174.600 0.080 0.000 1.146 215 S CA -0.615 57.596 58.200 0.017 0.000 1.043 215 S CB 0.747 63.935 63.200 -0.021 0.000 1.037 215 S HN -0.075 nan 8.310 nan 0.000 0.520 216 L N 3.558 124.880 121.223 0.166 0.000 2.187 216 L HA -0.073 4.268 4.340 0.002 0.000 0.213 216 L C 2.228 179.339 176.870 0.402 0.000 1.100 216 L CA 1.215 56.219 54.840 0.273 0.000 0.765 216 L CB -1.652 40.663 42.059 0.427 0.000 0.904 216 L HN 0.725 nan 8.230 nan 0.000 0.437 217 L N 0.738 122.225 121.223 0.440 0.000 2.187 217 L HA -0.135 4.206 4.340 0.002 0.000 0.213 217 L C 2.522 179.550 176.870 0.262 0.000 1.100 217 L CA 1.742 56.864 54.840 0.469 0.000 0.765 217 L CB -0.600 41.572 42.059 0.188 0.000 0.904 217 L HN 0.183 nan 8.230 nan 0.000 0.437 218 A N -0.770 122.116 122.820 0.109 0.000 2.067 218 A HA -0.147 4.174 4.320 0.002 0.000 0.219 218 A C 1.828 179.365 177.584 -0.078 0.000 1.158 218 A CA 1.457 53.505 52.037 0.018 0.000 0.661 218 A CB -0.668 18.328 19.000 -0.006 0.000 0.801 218 A HN 0.616 nan 8.150 nan 0.000 0.452 219 N N -1.412 117.155 118.700 -0.222 0.000 2.461 219 N HA 0.075 4.816 4.740 0.002 0.000 0.188 219 N C 0.166 175.167 175.510 -0.848 0.000 1.134 219 N CA 0.839 53.542 53.050 -0.577 0.000 0.878 219 N CB -0.058 37.930 38.487 -0.832 0.000 0.972 219 N HN 0.587 nan 8.380 nan 0.000 0.456 220 F N -0.627 119.343 119.950 0.033 0.000 2.815 220 F HA 0.362 4.890 4.527 0.002 0.000 0.328 220 F C 0.404 176.210 175.800 0.009 0.000 0.982 220 F CA -0.278 57.734 58.000 0.019 0.000 1.154 220 F CB 0.759 39.776 39.000 0.028 0.000 0.980 220 F HN -0.189 nan 8.300 nan 0.000 0.603 221 I N 1.341 122.013 120.570 0.170 0.000 2.474 221 I HA 0.177 4.348 4.170 0.002 0.000 0.294 221 I C 0.281 176.418 176.117 0.035 0.000 1.005 221 I CA -0.991 60.355 61.300 0.077 0.000 1.113 221 I CB 1.319 39.361 38.000 0.071 0.000 1.289 221 I HN 0.098 nan 8.210 nan 0.000 0.436 222 E N 4.288 124.488 120.200 0.000 0.000 2.452 222 E HA 0.028 4.379 4.350 0.002 0.000 0.261 222 E C -0.923 175.751 176.600 0.123 0.000 0.987 222 E CA -0.507 55.914 56.400 0.036 0.000 0.926 222 E CB 0.729 30.432 29.700 0.006 0.000 0.934 222 E HN 0.259 nan 8.360 nan 0.000 0.452 223 L N 3.363 124.649 121.223 0.105 0.000 2.456 223 L HA 0.131 4.472 4.340 0.002 0.000 0.272 223 L C 0.292 177.237 176.870 0.126 0.000 1.189 223 L CA 0.652 55.548 54.840 0.093 0.000 0.846 223 L CB 0.741 42.819 42.059 0.031 0.000 1.111 223 L HN 0.631 nan 8.230 nan 0.000 0.475 224 A N 6.441 129.283 122.820 0.037 0.000 2.511 224 A HA 0.359 4.680 4.320 0.002 0.000 0.242 224 A C -2.104 175.366 177.584 -0.190 0.000 1.069 224 A CA -0.915 50.987 52.037 -0.226 0.000 0.763 224 A CB -0.847 18.141 19.000 -0.021 0.000 1.001 224 A HN 0.566 nan 8.150 nan 0.000 0.498 225 P HA -0.046 nan 4.420 nan 0.000 0.265 225 P C -0.473 176.774 177.300 -0.088 0.000 1.193 225 P CA -0.313 62.708 63.100 -0.132 0.000 0.765 225 P CB 0.435 32.058 31.700 -0.129 0.000 0.823 226 N N 3.305 121.977 118.700 -0.048 0.000 2.452 226 N HA 0.028 4.769 4.740 0.002 0.000 0.266 226 N C 0.536 176.032 175.510 -0.023 0.000 1.175 226 N CA 0.124 53.156 53.050 -0.031 0.000 0.945 226 N CB 0.062 38.540 38.487 -0.016 0.000 1.063 226 N HN 0.392 nan 8.380 nan 0.000 0.472 227 L N 2.720 123.931 121.223 -0.020 0.000 2.728 227 L HA 0.201 4.542 4.340 0.002 0.000 0.238 227 L C 0.267 177.143 176.870 0.009 0.000 1.143 227 L CA -0.228 54.607 54.840 -0.008 0.000 0.937 227 L CB -0.209 41.842 42.059 -0.014 0.000 1.225 227 L HN 0.553 nan 8.230 nan 0.000 0.507 228 N N 0.679 119.388 118.700 0.015 0.000 2.725 228 N HA -0.149 4.592 4.740 0.002 0.000 0.251 228 N C -0.136 175.398 175.510 0.040 0.000 1.031 228 N CA 0.687 53.753 53.050 0.027 0.000 0.720 228 N CB -1.097 37.403 38.487 0.020 0.000 0.930 228 N HN 0.220 nan 8.380 nan 0.000 0.543 229 S N 0.547 116.279 115.700 0.052 0.000 2.632 229 S HA 0.433 4.904 4.470 0.002 0.000 0.271 229 S C 0.557 175.225 174.600 0.114 0.000 1.260 229 S CA -0.674 57.574 58.200 0.080 0.000 1.010 229 S CB 1.369 64.620 63.200 0.085 0.000 0.965 229 S HN 0.215 nan 8.310 nan 0.000 0.534 230 N N 0.726 119.502 118.700 0.126 0.000 2.272 230 N HA 0.613 5.354 4.740 0.002 0.000 0.305 230 N C -1.515 174.115 175.510 0.201 0.000 1.103 230 N CA -0.372 52.754 53.050 0.127 0.000 0.791 230 N CB 2.018 40.542 38.487 0.061 0.000 1.356 230 N HN 0.574 nan 8.380 nan 0.000 0.486 231 F N 1.309 121.228 119.950 -0.051 0.000 2.651 231 F HA 0.444 4.972 4.527 0.002 0.000 0.329 231 F C -1.461 174.201 175.800 -0.229 0.000 1.186 231 F CA -0.726 57.198 58.000 -0.126 0.000 1.046 231 F CB 0.866 39.775 39.000 -0.152 0.000 1.296 231 F HN 0.329 nan 8.300 nan 0.000 0.497 232 I N 7.156 127.295 120.570 -0.720 0.000 2.352 232 I HA 0.258 4.429 4.170 0.002 0.000 0.290 232 I C -0.134 175.582 176.117 -0.669 0.000 1.036 232 I CA -0.274 60.710 61.300 -0.526 0.000 1.336 232 I CB 0.865 38.638 38.000 -0.378 0.000 1.407 232 I HN 0.446 nan 8.210 nan 0.000 0.497 233 I N 6.860 127.258 120.570 -0.288 0.000 2.294 233 I HA 0.108 4.279 4.170 0.002 0.000 0.295 233 I C 0.508 176.560 176.117 -0.110 0.000 1.098 233 I CA -0.139 61.101 61.300 -0.101 0.000 1.277 233 I CB 0.399 38.397 38.000 -0.004 0.000 1.434 233 I HN 0.641 nan 8.210 nan 0.000 0.498 234 Q N 6.568 126.324 119.800 -0.074 0.000 2.304 234 Q HA 0.160 4.501 4.340 0.002 0.000 0.260 234 Q C -0.159 175.813 176.000 -0.046 0.000 0.965 234 Q CA -0.262 55.529 55.803 -0.020 0.000 0.898 234 Q CB 1.047 29.828 28.738 0.072 0.000 1.196 234 Q HN 0.550 nan 8.270 nan 0.000 0.402 235 E N 2.678 122.823 120.200 -0.091 0.000 2.369 235 E HA 0.185 4.536 4.350 0.002 0.000 0.255 235 E C -0.785 175.669 176.600 -0.244 0.000 1.172 235 E CA -0.065 56.231 56.400 -0.174 0.000 0.932 235 E CB 0.879 30.516 29.700 -0.106 0.000 1.040 235 E HN 0.421 nan 8.360 nan 0.000 0.454 236 K N 1.431 121.608 120.400 -0.372 0.000 2.316 236 K HA 0.432 4.753 4.320 0.002 0.000 0.251 236 K C -0.740 175.797 176.600 -0.104 0.000 0.934 236 K CA -0.761 55.257 56.287 -0.449 0.000 0.802 236 K CB 1.422 33.287 32.500 -1.059 0.000 1.171 236 K HN 0.341 nan 8.250 nan 0.000 0.426 237 N N 1.931 120.670 118.700 0.065 0.000 2.242 237 N HA 0.214 4.955 4.740 0.002 0.000 0.292 237 N C -1.001 174.628 175.510 0.198 0.000 1.125 237 N CA -0.686 52.464 53.050 0.167 0.000 0.783 237 N CB 1.605 40.131 38.487 0.065 0.000 1.558 237 N HN 0.558 nan 8.380 nan 0.000 0.472 238 N N 0.260 119.038 118.700 0.130 0.000 2.716 238 N HA -0.231 4.510 4.740 0.002 0.000 0.250 238 N C -0.774 174.783 175.510 0.078 0.000 1.033 238 N CA 0.917 53.991 53.050 0.040 0.000 0.727 238 N CB -1.808 36.700 38.487 0.035 0.000 0.950 238 N HN 0.560 nan 8.380 nan 0.000 0.541 239 Y N -2.182 118.114 120.300 -0.007 0.000 2.403 239 Y HA 0.607 5.158 4.550 0.002 0.000 0.323 239 Y C 0.748 176.681 175.900 0.055 0.000 1.226 239 Y CA -1.171 56.942 58.100 0.021 0.000 1.235 239 Y CB 0.439 38.897 38.460 -0.003 0.000 1.248 239 Y HN -0.052 nan 8.280 nan 0.000 0.489 240 T N 3.491 118.175 114.554 0.218 0.000 2.769 240 T HA 0.157 4.508 4.350 0.002 0.000 0.293 240 T C 0.432 175.293 174.700 0.267 0.000 0.931 240 T CA -0.352 61.851 62.100 0.172 0.000 1.139 240 T CB -0.145 68.848 68.868 0.208 0.000 0.881 240 T HN 0.827 nan 8.240 nan 0.000 0.532 241 K N 1.355 121.746 120.400 -0.016 0.000 2.592 241 K HA 0.393 4.714 4.320 0.002 0.000 0.203 241 K C -0.550 175.675 176.600 -0.625 0.000 1.070 241 K CA -0.580 55.574 56.287 -0.222 0.000 1.062 241 K CB 0.705 32.941 32.500 -0.440 0.000 0.814 241 K HN 0.358 nan 8.250 nan 0.000 0.502 242 D N 0.749 121.098 120.400 -0.086 0.000 2.655 242 D HA 0.273 4.914 4.640 0.002 0.000 0.229 242 D C -1.243 175.276 176.300 0.365 0.000 1.229 242 D CA -0.712 53.293 54.000 0.009 0.000 0.807 242 D CB 2.071 42.812 40.800 -0.099 0.000 1.514 242 D HN 0.186 nan 8.370 nan 0.000 0.444 243 I N 2.170 122.966 120.570 0.377 0.000 2.696 243 I HA 0.220 4.391 4.170 0.002 0.000 0.284 243 I C -0.293 175.886 176.117 0.103 0.000 1.129 243 I CA -0.349 61.105 61.300 0.257 0.000 1.410 243 I CB 0.365 38.461 38.000 0.159 0.000 1.399 243 I HN 0.311 nan 8.210 nan 0.000 0.579 244 L N 7.705 128.947 121.223 0.033 0.000 2.357 244 L HA 0.412 4.753 4.340 0.002 0.000 0.273 244 L C -0.428 176.536 176.870 0.157 0.000 1.080 244 L CA -0.568 54.295 54.840 0.039 0.000 0.803 244 L CB 1.252 43.233 42.059 -0.131 0.000 1.174 244 L HN 0.495 nan 8.230 nan 0.000 0.443 245 I N 4.142 124.818 120.570 0.177 0.000 2.355 245 I HA 0.284 4.455 4.170 0.002 0.000 0.288 245 I C -1.844 174.332 176.117 0.098 0.000 0.999 245 I CA -1.900 59.499 61.300 0.166 0.000 1.163 245 I CB 1.610 39.708 38.000 0.165 0.000 1.316 245 I HN 0.386 nan 8.210 nan 0.000 0.454 246 P HA 0.053 nan 4.420 nan 0.000 0.271 246 P C -0.123 177.127 177.300 -0.084 0.000 1.233 246 P CA -0.291 62.420 63.100 -0.648 0.000 0.789 246 P CB 0.479 31.446 31.700 -1.220 0.000 0.951 247 S N -0.213 115.424 115.700 -0.105 0.000 2.580 247 S HA 0.011 4.482 4.470 0.002 0.000 0.266 247 S C 1.556 176.286 174.600 0.216 0.000 1.354 247 S CA 0.176 58.415 58.200 0.065 0.000 1.008 247 S CB -0.163 63.052 63.200 0.025 0.000 0.898 247 S HN 0.574 nan 8.310 nan 0.000 0.555 248 S N 0.902 116.714 115.700 0.187 0.000 2.399 248 S HA -0.154 4.317 4.470 0.002 0.000 0.231 248 S C 1.286 176.000 174.600 0.191 0.000 1.022 248 S CA 1.111 59.433 58.200 0.204 0.000 0.983 248 S CB -0.772 62.486 63.200 0.097 0.000 0.803 248 S HN 0.813 nan 8.310 nan 0.000 0.480 249 E N 2.452 122.730 120.200 0.131 0.000 2.106 249 E HA 0.160 4.511 4.350 0.002 0.000 0.192 249 E C 2.341 179.019 176.600 0.131 0.000 0.984 249 E CA 1.114 57.578 56.400 0.106 0.000 0.806 249 E CB -0.737 29.005 29.700 0.071 0.000 0.750 249 E HN 0.663 nan 8.360 nan 0.000 0.458 250 A N 0.208 123.106 122.820 0.131 0.000 1.877 250 A HA -0.189 4.133 4.320 0.002 0.000 0.216 250 A C 1.875 179.609 177.584 0.250 0.000 1.186 250 A CA 1.261 53.394 52.037 0.160 0.000 0.620 250 A CB -0.898 18.114 19.000 0.019 0.000 0.822 250 A HN 0.280 nan 8.150 nan 0.000 0.443 251 Y N 0.299 120.742 120.300 0.239 0.000 2.224 251 Y HA -0.101 4.450 4.550 0.002 0.000 0.289 251 Y C 2.749 178.679 175.900 0.050 0.000 1.146 251 Y CA 1.091 59.282 58.100 0.152 0.000 1.182 251 Y CB -0.766 37.781 38.460 0.145 0.000 0.983 251 Y HN 0.338 nan 8.280 nan 0.000 0.524 252 G N -0.371 108.560 108.800 0.219 0.000 2.432 252 G HA2 -0.246 3.715 3.960 0.002 0.000 0.219 252 G HA3 -0.246 3.715 3.960 0.002 0.000 0.219 252 G C 1.630 176.582 174.900 0.087 0.000 1.135 252 G CA 0.898 46.071 45.100 0.122 0.000 0.767 252 G HN 0.335 nan 8.290 nan 0.000 0.550 253 K N -1.071 119.394 120.400 0.109 0.000 2.296 253 K HA 0.147 4.468 4.320 0.002 0.000 0.200 253 K C 1.525 178.184 176.600 0.098 0.000 1.048 253 K CA 0.375 56.731 56.287 0.115 0.000 0.966 253 K CB 0.006 32.601 32.500 0.159 0.000 0.754 253 K HN 0.378 nan 8.250 nan 0.000 0.466 254 F N 0.805 120.631 119.950 -0.206 0.000 2.678 254 F HA 0.006 4.535 4.527 0.002 0.000 0.305 254 F C 1.885 177.488 175.800 -0.328 0.000 1.090 254 F CA -0.130 57.607 58.000 -0.438 0.000 1.272 254 F CB 0.354 38.730 39.000 -1.040 0.000 1.060 254 F HN -0.061 nan 8.300 nan 0.000 0.576 255 S N 0.019 115.659 115.700 -0.100 0.000 2.392 255 S HA -0.257 4.214 4.470 0.002 0.000 0.232 255 S C 1.952 176.462 174.600 -0.148 0.000 1.041 255 S CA 1.135 59.297 58.200 -0.064 0.000 1.026 255 S CB -0.426 62.772 63.200 -0.002 0.000 0.845 255 S HN 0.263 nan 8.310 nan 0.000 0.465 256 K N 1.763 122.034 120.400 -0.215 0.000 2.283 256 K HA 0.104 4.425 4.320 0.002 0.000 0.202 256 K C 0.715 177.142 176.600 -0.287 0.000 1.048 256 K CA 0.694 56.856 56.287 -0.208 0.000 0.948 256 K CB -0.496 31.895 32.500 -0.182 0.000 0.742 256 K HN 0.471 nan 8.250 nan 0.000 0.458 257 N N 0.235 118.617 118.700 -0.530 0.000 2.235 257 N HA 0.175 4.916 4.740 0.002 0.000 0.209 257 N C 0.453 175.826 175.510 -0.229 0.000 1.122 257 N CA 0.134 52.874 53.050 -0.517 0.000 0.845 257 N CB 0.774 38.538 38.487 -1.205 0.000 1.004 257 N HN 0.165 nan 8.380 nan 0.000 0.499 258 I N 0.000 120.484 120.570 -0.144 0.000 2.984 258 I HA 0.000 4.171 4.170 0.002 0.000 0.288 258 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 258 I CB 0.000 38.053 38.000 0.088 0.000 1.214 258 I HN 0.000 nan 8.210 nan 0.000 0.494